pierwsza proba merga devela do adasko

Merge branch 'devel' into adasko

Conflicts:
	.gitignore
	PARAM/pot_theta_G631_DIL.parm
	PARAM/pot_theta_G631_DIL_ext.parm
	bin/unres/MD-M/unres_Tc_procor_oldparm_em64-D-symetr.exe
	bin/unres_clustMD_MPI-oldparm
	bin/wham/wham_multparm-ham_rep-oldparm
	source/cluster/wham/src-M/CMakeLists.txt
	source/cluster/wham/src-M/COMMON.SCCOR
	source/cluster/wham/src-M/cartprint.o
	source/cluster/wham/src-M/chainbuild.o
	source/cluster/wham/src-M/contact.o
	source/cluster/wham/src-M/convert.o
	source/cluster/wham/src-M/energy_p_new.o
	source/cluster/wham/src-M/geomout.o
	source/cluster/wham/src-M/hc.o
	source/cluster/wham/src-M/initialize_p.o
	source/cluster/wham/src-M/int_from_cart1.o
	source/cluster/wham/src-M/main_clust.o
	source/cluster/wham/src-M/parmread.o
	source/cluster/wham/src-M/permut.o
	source/cluster/wham/src-M/proc_proc.o
	source/cluster/wham/src-M/read_coords.o
	source/cluster/wham/src-M/read_ref_str.o
	source/cluster/wham/src-M/readpdb.o
	source/cluster/wham/src-M/readrtns.o
	source/cluster/wham/src-M/rescode.o
	source/cluster/wham/src-M/setup_var.o
	source/cluster/wham/src-M/wrtclust.o
	source/cluster/wham/src-M/xdrf/libxdrf.a
	source/cluster/wham/src/energy_p_new.F
	source/unres/src_MD-M/COMMON.SCCOR
	source/unres/src_MD-M/COMMON.TORSION
	source/unres/src_MD-M/Makefile
	source/unres/src_MD-M/cinfo.f
	source/unres/src_MD-M/stochfric.F
	source/unres/src_MD/COMMON.LOCAL
	source/unres/src_MD/COMMON.SCCOR
	source/unres/src_MD/Makefile
	source/unres/src_MD/cinfo.f
	source/unres/src_MD/parmread.F
	source/wham/src-M/CMakeLists.txt
	source/wham/src-M/cinfo.f
	source/wham/src-M/include_unres/COMMON.SCCOR
	source/wham/src/Makefile
	source/wham/src/cinfo.f
	source/wham/src/enecalc1.F
	source/wham/src/energy_p_new.F
	source/wham/src/include_unres/COMMON.SCCOR
	source/wham/src/int_from_cart.f
	source/wham/src/parmread.F

diff --git a/.gitignore b/.gitignore
index 8145177..d5a5c53 100644 (file)
--- a/.gitignore
+++ b/.gitignore
@@ -11,6 +11,7 @@ cinfo.f
 
 # ignore build dir
 build/
+build2/
 
 # latex files in documentation 
 doc/*/*.aux
@@ -22,6 +23,7 @@ gradcheck/
 mapcheck/
 run/
 sympcheck/
-compinfo
-DIL/
 bin/unres/MD/unres_ifort_MPICH_GAB_czyt.exe
+bin/unres/MD-M/unres_Tc_procor_newparm_em64-D-symetr.exe
+DIL/
+compinfo

diff --git a/PARAM/bond_AM1_ext.parm b/PARAM/bond_AM1_ext.parm
new file mode 100644 (file)
index 0000000..333a43f
--- /dev/null
+++ b/PARAM/bond_AM1_ext.parm
@@ -0,0 +1,26 @@
+1 3.800  41.7  0.000                                        43.0  14.33  2.5  ! peptide group
+1 1.396 243.1  0.000                                        59.0  19.67  5.0  ! Cys
+2 2.103  71.3  0.850 2.500 128.0  0.033                     88.0  29.33  6.2  ! Met
+1 2.997 124.6  0.000                                       104.0  34.67  6.8  ! Phe
+2 1.645 260.7  0.857 1.908 312.6 .00010                     70.0  23.33  6.2  ! Ile
+2 1.782 638.3  2.360 2.086 160.4  0.409                     70.0  23.33  6.3  ! Leu
+1 1.488 294.4  0.000                                        56.0  18.67  5.8  ! Val
+2 3.368 123.1  0.000 3.686 129.1 .00049                    143.0  47.67  7.2  ! Trp
+1 3.362 113.2  0.000                                       120.0  40.00  6.9  ! Tyr
+1 0.778 353.0  0.000                                        28.0   9.33  4.6  ! Ala
+0                                                           14.0   0.00  3.8  ! Gly
+1 1.480 295.8  0.000                                        58.0  19.33  5.6  ! Thr
+1 1.311 269.6  0.000                                        44.0  14.67  4.8  ! Ser
+3 2.125 147.9  2.125 2.424 138.9  .0333 2.776 383.8  0.000  85.0  28.33  6.1  ! Gln
+1 2.008 161.4  0.000                                        71.0  23.67  5.7  ! Asn
+3 2.093 131.2  1.943 2.425 146.5  .0263 2.784 479.3  0.784  85.0  28.33  6.1  ! Glu
+1 2.030 160.2  0.000                                        71.0  23.67  5.6  ! Asp
+1 2.739 134.5  0.000                                        95.0  31.67  6.2  ! His
+3 2.644  48.8  1.707 3.433  34.8 .00123 4.080 899.9  1.175 114.0  38.00  6.8  ! Arg
+3 2.379  99.0  1.974 2.704 157.5  0.546 3.073 164.7  0.055  86.0  28.67  6.3  ! Lys
+1 1.422 605.2  0.000                                        71.0  23.67  5.6  ! Pro
+2 2.142  71.3  0.850 2.500 128.0  0.033                    135.0  45.00  6.2  ! SeMet
+1 3.799 124.6  0.000                                       149.0  49.67  7.2  ! Dap(Bz)
+1 0.743 353.00 0.000                                        42.0  14.00  4.7  ! Aib
+1 1.210 353.00 0.000                                        42.0  14.00  5.6  ! Abu
+

diff --git a/PARAM/bond_ext.parm b/PARAM/bond_ext.parm
new file mode 100644 (file)
index 0000000..26dd816
--- /dev/null
+++ b/PARAM/bond_ext.parm
@@ -0,0 +1,25 @@
+3.800   500.00  43.0  14.33  5.0  ! peptide group
+1.237   500.00  59.0  19.67  5.0  ! Cys
+2.142   500.00  88.0  29.33  6.2  ! Met
+2.299   500.00 104.0  34.67  6.8  ! Phe
+1.776   500.00  70.0  23.33  6.2  ! Ile
+1.939   500.00  70.0  23.33  6.3  ! Leu
+1.410   500.00  56.0  18.67  5.8  ! Val
+2.605   500.00 143.0  47.67  7.2  ! Trp
+2.484   500.00 120.0  40.00  6.9  ! Tyr
+0.743   500.00  28.0   9.33  4.6  ! Ala
+0.000   500.00  14.0   0.00  3.8  ! Gly
+1.393   500.00  58.0  19.33  5.6  ! Thr
+1.150   500.00  44.0  14.67  4.8  ! Ser
+2.240   500.00  85.0  28.33  6.1  ! Glu
+1.684   500.00  71.0  23.67  5.7  ! Asn
+2.254   500.00  85.0  28.33  6.1  ! Glu
+1.709   500.00  71.0  23.67  5.6  ! Asp
+2.113   500.00  95.0  31.67  6.2  ! His
+3.020   500.00 114.0  38.00  6.8  ! Arg
+2.541   500.00  86.0  28.67  6.3  ! Lys
+1.345   500.00  71.0  23.67  5.6  ! Pro
+2.142   500.00 135.0  45.00  6.2  ! SeMet
+3.799   500.00 149.0  49.67  7.2  ! Dap(Bz)
+0.743   500.00  42.0  14.00  4.7  ! Aib
+1.210   500.00  42.0  14.00  5.6  ! Abu

diff --git a/PARAM/contact_ext.3.parm b/PARAM/contact_ext.3.parm
new file mode 100644 (file)
index 0000000..8e59ad1
--- /dev/null
+++ b/PARAM/contact_ext.3.parm
@@ -0,0 +1,576 @@
+  0.35860954  0.16982996  3.29863666  3.2  cys cys
+  0.56282835 -0.05299321  3.60729199  2.1  cys met
+  0.33964241  0.05207525  4.17039421  2.4  cys phe
+  0.37589252 -0.13754074  3.40782436  3.2  cys ile
+  0.19324876 -0.12584486  3.97277369  2.4  cys leu
+  0.40072817  0.10036272  4.49587991  1.6  cys val
+  0.42263839  0.06477987  3.63916207  3.6  cys trp
+  0.54237237  0.04744217  3.48308370  3.1  cys tyr
+  0.51547365 -0.00799778  3.40011763  2.2  cys ala
+  0.51607945 -0.12446741  3.70421858  1.6  cys gly
+  0.43412348  0.15581630  4.56079263  1.3  cys thr
+  0.38622584 -0.07788669  3.77359853  2.0  cys ser
+  0.50860385 -0.01971684  3.49518888  3.0  cys gln
+  0.39057873 -0.13582425  3.09416287  3.6  cys asn
+  0.42554013 -0.10224673  3.99873956  2.0  cys glu
+  0.51197275 -0.00799778  3.42940555  3.0  cys asp
+  0.51368036 -0.01971684  3.45279388  2.8  cys his
+  0.53687925 -0.05416896  3.53908504  2.8  cys arg
+  0.52071055 -0.00432467  3.85035238  2.3  cys lys
+  0.56790413 -0.10114534  3.62096650  1.9  cys pro
+  0.56282835 -0.05299321  3.60729199  2.1  cys sem
+  0.33964241  0.05207525  4.17039421  2.4  cys phe
+  0.51547365 -0.00799778  3.40011763  2.2  cys aib
+  0.51547365 -0.00799778  3.40011763  2.2  cys abu
+  0.68048894 -0.06899195  3.60729199  2.1  met cys
+  0.47168906 -0.01389221  3.62448254  3.4  met met
+  0.38809483  0.05839704  3.69650927  3.8  met phe
+  0.30403358 -0.17995008  4.29852296  2.5  met ile
+  0.33973020 -0.34834021  4.94950826  1.2  met leu
+  0.30071237  0.01285368  4.18347745  2.6  met val
+  0.52333332  0.17569346  3.51061576  4.2  met trp
+  0.61170525  0.20950877  4.06080648  3.0  met tyr
+  0.41902197 -0.08043824  3.17380260  3.3  met ala
+  0.52139540  0.00438353  3.43153041  2.6  met gly
+  0.49784550  0.12355497  4.19683352  2.2  met thr
+  0.63180941 -0.16149377  4.09465313  1.6  met ser
+  0.44886809 -0.15991724  3.53814108  3.3  met gln
+  0.41073744  0.00740397  4.06717512  2.5  met asn
+  0.54442625 -0.07267571  3.41282057  3.5  met glu
+  0.63996137 -0.06915184  3.94820588  2.2  met asp
+  0.62501187  0.11051556  3.67829283  2.8  met his
+  0.53066821  0.05034669  3.92004157  3.0  met arg
+  0.33560623 -0.08136851  4.49980555  2.0  met lys
+  0.49366704 -0.10767906  3.76955189  2.7  met pro
+  0.47168906 -0.01389221  3.62448254  3.4  met sem
+  0.38809483  0.05839704  3.69650927  3.8  met dbz
+  0.41902197 -0.08043824  3.17380260  3.3  met aib
+  0.41902197 -0.08043824  3.17380260  3.3  met abu
+  0.36262117 -0.19622749  4.17039421  2.4  phe cys
+  0.26128467  0.01513555  3.69650927  3.8  phe met
+  0.20490480 -0.09214195  4.22979013  3.0  phe phe
+  0.28320764 -0.11272094  4.28523432  2.8  phe ile
+  0.49776022  0.15233796  3.52640364  3.7  phe leu
+  0.38397299  0.13538890  4.83243966  2.0  phe val
+  0.37298546 -0.07130682  3.38863637  4.4  phe trp
+  0.50532840 -0.04912285  3.56784740  3.7  phe tyr
+  0.47086276 -0.20131132  3.61044593  2.4  phe ala
+  0.47136787 -0.02932642  3.89454305  2.0  phe gly
+  0.43636452  0.05389401  4.20612459  2.6  phe thr
+  0.39664510  0.04040127  3.97909758  2.6  phe ser
+  0.37270815 -0.11268458  3.88510036  3.0  phe gln
+  0.55039146 -0.03205935  4.10110530  2.6  phe asn
+  0.33746013 -0.24962819  3.93827274  2.7  phe glu
+  0.43948791 -0.14279533  4.16332864  2.3  phe asp
+  0.57384992 -0.03571288  3.97249455  2.6  phe his
+  0.49181945  0.18810757  3.92791573  3.4  phe arg
+  0.34273176 -0.21712089  3.95551322  3.0  phe lys
+  0.44953604 -0.00243978  3.77053096  2.9  phe pro
+  0.26128467  0.01513555  3.69650927  3.8  phe sme
+  0.20490480 -0.09214195  4.22979013  3.0  phe dbz
+  0.47086276 -0.20131132  3.61044593  2.4  phe aib
+  0.47086276 -0.20131132  3.61044593  2.4  phe abu
+  0.40831404 -0.11390349  3.40782436  3.2  ile cys
+  0.36166967  0.16294633  4.29852296  2.5  ile met
+  0.17153929  0.01989158  4.28523432  2.8  ile phe
+  0.47535754  0.30766747  3.94168510  3.2  ile ile
+  0.29127023 -0.18034538  3.95620992  2.9  ile leu
+  0.40891029  0.37221078  4.77230778  2.0  ile val
+  0.40490198  0.25444624  3.55185603  4.3  ile trp
+  0.40189859  0.12737180  3.99860644  3.1  ile tyr
+  0.37442735 -0.07448267  3.66929044  2.7  ile ala
+  0.38837277  0.21898895  3.87773858  2.1  ile gly
+  0.48188659  0.47591913  4.59886714  2.2  ile thr
+  0.26566057 -0.00988237  4.43023881  1.8  ile ser
+  0.16126661  0.12105441  3.21763584  4.2  ile gln
+  0.37751545 -0.07665185  3.55147963  3.1  ile asn
+  0.26828456 -0.05165526  3.82344372  3.1  ile glu
+  0.11152774 -0.21162156  4.20071886  2.1  ile asp
+  0.27999892 -0.04581434  3.87438904  3.0  ile his
+  0.28625871  0.18884379  4.27655600  2.9  ile arg
+  0.51810565  0.20449041  4.52497861  1.8  ile lys
+  0.27899493  0.14745809  4.93089469  1.5  ile pro
+  0.36166967  0.16294633  4.29852296  2.5  ile sme
+  0.17153929  0.01989158  4.28523432  2.8  ile dbz
+  0.37442735 -0.07448267  3.66929044  2.7  ile aib
+  0.37442735 -0.07448267  3.66929044  2.7  ile abu
+  0.27669006 -0.08857650  3.97277369  2.4  leu cys
+  0.46145819  0.11704558  4.94950826  1.2  leu met
+  0.39499219 -0.06849736  3.52640364  3.7  leu phe
+  0.37951422  0.12929207  3.95620992  2.9  leu ile
+  0.37548431  0.25972538  4.68988538  2.2  leu leu
+  0.31811044 -0.12698715  4.07045515  2.6  leu val
+  0.56177403  0.27868668  3.78215175  3.7  leu trp
+  0.38385722  0.09687124  3.56586168  3.7  leu tyr
+  0.34823804 -0.09467021  4.02083643  1.8  leu ala
+  0.47111001  0.19515789  3.78987702  2.1  leu gly
+  0.48994191  0.30052632  4.61644076  2.0  leu thr
+  0.33626266 -0.13893079  3.78032608  2.5  leu ser
+  0.47005465 -0.09199330  3.89621932  2.5  leu gln
+  0.41288855  0.02311019  3.71732693  2.8  leu asn
+  0.32910008 -0.16223127  4.40927943  1.8  leu glu
+  0.29408977 -0.05874025  4.12366306  2.3  leu asp
+  0.43376746  0.01891589  3.48566489  3.5  leu his
+  0.44700953  0.11595371  3.53775960  3.6  leu arg
+  0.38429980  0.03881280  4.36103401  2.2  leu lys
+  0.43262307  0.03816639  4.08852337  2.4  leu pro
+  0.46145819  0.11704558  4.94950826  1.2  leu sme
+  0.39499219 -0.06849736  3.52640364  3.7  leu dbz
+  0.34823804 -0.09467021  4.02083643  1.8  leu aib
+  0.34823804 -0.09467021  4.02083643  1.8  leu abu
+  0.26123252  0.11055566  4.49587991  1.6  val cys
+ -0.11325692 -0.14606457  4.18347745  2.6  val met
+  0.09409692  0.11177909  4.83243966  2.0  val phe
+ -0.00666800 -0.07497911  4.77230778  2.0  val ile
+  0.28991366  0.17674772  4.07045515  2.6  val leu
+ -0.10515666 -0.11003497  4.12314563  2.8  val val
+  0.30183179  0.14806296  3.74692371  3.7  val trp
+  0.29338214  0.08282836  4.24592089  2.6  val tyr
+  0.12064673 -0.00982537  4.10663351  1.7  val ala
+  0.19385817 -0.03823541  3.80654563  2.0  val gly
+ -0.01013325 -0.07812848  3.79210798  3.1  val thr
+  0.29858743  0.07767388  3.58093493  2.8  val ser
+  0.35822386 -0.09616652  3.47357789  3.2  val gln
+  0.34627205 -0.01311854  3.51658941  3.1  val asn
+  0.06254100 -0.04565289  4.06702052  2.5  val glu
+  0.18901220 -0.16654191  4.12654645  2.1  val asp
+  0.24391223  0.13836662  4.17589586  2.4  val his
+  0.06426380  0.09368312  4.00988606  3.0  val arg
+ -0.13595797 -0.17161034  4.64018900  2.0  val lys
+  0.17932755  0.09383245  4.56454004  2.0  val pro
+ -0.11325692 -0.14606457  4.18347745  2.6  val sme
+  0.09409692  0.11177909  4.83243966  2.0  val dbz
+  0.12064673 -0.00982537  4.10663351  1.7  val aib
+  0.12064673 -0.00982537  4.10663351  1.7  val abu
+  0.31196785  0.02064366  3.63916207  3.6  trp cys
+  0.46366596 -0.03700266  3.51061576  4.2  trp met
+  0.58088610 -0.11066174  3.38863637  4.4  trp phe
+  0.24583477 -0.33494927  3.55185603  4.3  trp ile
+  0.32671974 -0.22702523  3.78215175  3.7  trp leu
+  0.45612392  0.10634243  3.74692371  3.7  trp val
+  0.36417512 -0.20528168  2.98506467  5.8  trp trp
+  0.50155918 -0.12768864  3.15117399  5.1  trp tyr
+  0.32812767 -0.00610991  3.47226781  3.7  trp ala
+  0.40467084 -0.29644951  3.34936384  3.4  trp gly
+  0.49007720 -0.23396191  4.06972159  2.9  trp thr
+  0.46206287 -0.16415403  3.19708779  4.0  trp ser
+  0.42889946 -0.18850961  3.34772285  4.3  trp gln
+  0.51128091 -0.12547768  3.16744534  4.5  trp asn
+  0.39266635 -0.37772802  3.09551785  4.5  trp glu
+  0.48243867  0.01467772  3.56336594  3.9  trp asp
+  0.42702047 -0.16605199  3.41608597  4.4  trp his
+  0.52626838 -0.12547768  3.01681706  5.0  trp arg
+  0.37799932 -0.12350334  3.76243382  3.8  trp lys
+  0.49906417 -0.08578986  3.94460593  2.7  trp pro
+  0.46366596 -0.03700266  3.51061576  4.2  trp sme
+  0.58088610 -0.11066174  3.38863637  4.4  trp dbz
+  0.32812767 -0.00610991  3.47226781  3.7  trp aib
+  0.32812767 -0.00610991  3.47226781  3.7  trp abu
+  0.61872403 -0.14590233  3.48308370  3.1  tyr cys
+  0.51373838  0.10165708  4.06080648  3.0  tyr met
+  0.48847918 -0.25213997  3.56784740  3.7  tyr phe
+  0.61169095  0.09973185  3.99860644  3.1  tyr ile
+  0.59378113 -0.01121051  3.56586168  3.7  tyr leu
+  0.46928231 -0.00248010  4.24592089  2.6  tyr val
+  0.43672853 -0.13447255  3.15117399  5.1  tyr trp
+  0.48884849 -0.22303211  2.84305042  5.2  tyr tyr
+  0.67005094 -0.07584168  3.22022624  3.4  tyr ala
+  0.65174425 -0.24311887  3.86011481  2.0  tyr gly
+  0.50879141 -0.25935026  4.15837027  2.5  tyr thr
+  0.54564025 -0.22727470  3.66401120  2.7  tyr ser
+  0.66853458 -0.14863634  3.50128149  3.5  tyr gln
+  0.65954068 -0.14062835  3.33886112  3.6  tyr asn
+  0.50689915 -0.32717288  3.42836329  3.5  tyr glu
+  0.51002994 -0.14640234  3.25938544  4.0  tyr asp
+  0.61200946 -0.24411836  4.02269765  2.4  tyr his
+  0.46534272 -0.20073886  3.36685862  4.3  tyr arg
+  0.42351858 -0.18191847  4.14326778  2.9  tyr lys
+  0.47769600 -0.16559256  3.95285757  2.9  tyr pro
+  0.51373838  0.10165708  4.06080648  3.0  tyr sme
+  0.48847918 -0.25213997  3.56784740  3.7  tyr dbz
+  0.67005094 -0.07584168  3.22022624  3.4  tyr aib
+  0.67005094 -0.07584168  3.22022624  3.4  tyr abu
+  0.31170564  0.13087300  3.40011763  2.2  ala cys
+  0.35817150 -0.05118436  3.17380260  3.3  ala met
+  0.35531356 -0.07100358  3.61044593  2.4  ala phe
+  0.16898670  0.06047415  3.66929044  2.7  ala ile
+  0.29707520 -0.00251129  4.02083643  1.8  ala leu
+  0.16009076 -0.19966586  4.10663351  1.7  ala val
+  0.33543361  0.02729744  3.47226781  3.7  ala trp
+  0.40771637  0.04944451  3.22022624  3.4  ala tyr
+  0.32491593  0.00199416  3.48648915  1.4  ala ala
+  0.32250163  0.00199416  3.50576712  1.1  ala gly
+  0.44809712 -0.03625897  3.28319535  2.9  ala thr
+  0.32570984  0.00199416  3.48018928  2.2  ala ser
+  0.25708601 -0.02518611  3.98829105  2.0  ala gln
+  0.27223871  0.02170282  3.77047757  2.1  ala asn
+  0.37126794 -0.02710099  3.50057256  2.6  ala glu
+  0.15955468 -0.05289865  3.56513816  2.4  ala asp
+  0.41120950  0.04944451  3.19268981  2.9  ala his
+  0.27446733  0.00786488  4.09477647  1.9  ala arg
+  0.22981425 -0.09322596  4.42291744  0.9  ala lys
+  0.37507388  0.05588781  3.38612759  2.5  ala pro
+  0.35817150 -0.05118436  3.17380260  3.3  ala sme
+  0.35531356 -0.07100358  3.61044593  2.4  ala dbz
+  0.32491593  0.00199416  3.48648915  1.4  ala aib
+  0.32491593  0.00199416  3.48648915  1.4  ala abu
+ -0.00336656  0.02622444  3.70421858  1.6  gly cys
+ -0.09302725  0.26319430  3.43153041  2.6  gly met
+ -0.09760057  0.17790940  3.89454305  2.0  gly phe
+ -0.22751502  0.17812915  3.87773858  2.1  gly ile
+ -0.25069250  0.09450769  3.78987702  2.1  gly leu
+ -0.18213085  0.07188032  3.80654563  2.0  gly val
+  0.02178246  0.08557004  3.34936384  3.4  gly trp
+ -0.11493048  0.22893358  3.86011481  2.0  gly tyr
+ -0.11323243  0.10823838  3.50576712  1.1  gly ala
+ -0.11186659  0.10823838  3.52493966  0.8  gly gly
+ -0.15040905  0.28755373  3.59967226  2.3  gly thr
+ -0.11368436  0.10823838  3.49950195  1.9  gly ser
+ -0.03597803  0.10164763  4.26660952  1.4  gly gln
+ -0.11204539  0.10823838  3.52240926  2.4  gly asn
+ -0.23143037 -0.03794759  3.90940249  1.9  gly glu
+ -0.14158106 -0.07444570  3.87388976  1.8  gly asp
+ -0.11031945  0.23711722  3.23796583  3.0  gly his
+ -0.17946054  0.00419438  3.25922115  3.2  gly arg
+ -0.29030826  0.10161339  4.01153241  1.5  gly lys
+ -0.01947913  0.15568872  3.41316198  2.1  gly pro
+ -0.09302725  0.26319430  3.43153041  2.6  gly sme
+ -0.09760057  0.17790940  3.89454305  2.0  gly dbz
+ -0.11323243  0.10823838  3.50576712  1.1  gly aib
+ -0.11323243  0.10823838  3.50576712  1.1  gly abu
+  0.25327931  0.01671477  4.56079263  1.3  thr cys
+  0.23416404  0.05555785  4.19683352  2.2  thr met
+ -0.05802816 -0.16538168  4.20612459  2.6  thr phe
+ -0.00442492 -0.07151185  4.59886714  2.2  thr ile
+  0.07792594  0.14574366  4.61644076  2.0  thr leu
+  0.17777770  0.04200606  3.79210798  3.1  thr val
+  0.28036614  0.17671473  4.06972159  2.9  thr trp
+  0.21670162  0.02128130  4.15837027  2.5  thr tyr
+  0.28703884  0.05657710  3.28319535  2.9  thr ala
+  0.20185014 -0.02758099  3.59967226  2.3  thr gly
+ -0.02168311  0.07585571  4.09544630  2.8  thr thr
+  0.12417560 -0.13819171  3.43029089  3.1  thr ser
+  0.19988109 -0.12547841  3.29954085  3.6  thr gln
+  0.09516162 -0.02303978  3.87932811  2.9  thr asn
+ -0.00509545 -0.16916448  3.91402729  2.8  thr glu
+ -0.23145136 -0.34804909  3.89588321  2.3  thr asp
+  0.01936770 -0.15186953  4.11716100  2.7  thr his
+  0.16868560  0.15199778  4.12871646  2.8  thr arg
+  0.37511648  0.23392103  5.19110983  0.8  thr lys
+  0.14543985  0.10143310  3.81482913  2.9  thr pro
+  0.23416404  0.05555785  4.19683352  2.2  thr sme
+ -0.05802816 -0.16538168  4.20612459  2.6  thr dbz
+  0.28703884  0.05657710  3.28319535  2.9  thr aib
+  0.28703884  0.05657710  3.28319535  2.9  thr abu
+  0.21517295 -0.24554423  3.77359853  2.0  ser cys
+  0.25883244 -0.12670009  4.09465313  1.6  ser met
+  0.14102918 -0.01538099  3.97909758  2.6  ser phe
+  0.25921833  0.08059688  4.43023881  1.8  ser ile
+  0.20136778 -0.16976156  3.78032608  2.5  ser leu
+  0.28531354 -0.09273778  3.58093493  2.8  ser val
+  0.39448436 -0.03696454  3.19708779  4.0  ser trp
+  0.43603784  0.09648460  3.66401120  2.7  ser tyr
+  0.30692270 -0.04308303  3.48018928  2.2  ser ala
+  0.30457335 -0.04308303  3.49950195  1.9  ser gly
+  0.32020038  0.00223073  3.43029089  3.1  ser thr
+  0.30769547 -0.04308303  3.47387798  2.4  ser ser
+  0.11488573 -0.13472978  3.12392468  3.9  ser gln
+  0.21105760 -0.12158253  3.72665420  2.4  ser asn
+  0.04115496  0.04092516  4.61451625  1.5  ser glu
+  0.10088016 -0.28980003  3.72754795  2.4  ser asp
+  0.17721632 -0.10937848  3.18728475  3.7  ser his
+  0.13355810 -0.32587585  3.87794402  2.5  ser arg
+  0.22605173 -0.17882693  4.37211026  1.5  ser lys
+  0.13546239 -0.16030706  4.22414116  2.0  ser pro
+  0.25883244 -0.12670009  4.09465313  1.6  ser sme
+  0.14102918 -0.01538099  3.97909758  2.6  ser dbz
+  0.30692270 -0.04308303  3.48018928  2.2  ser aib
+  0.30692270 -0.04308303  3.48018928  2.2  ser abu
+  0.46907450  0.23814067  3.49518888  3.0  gln cys
+  0.64462489  0.20629501  3.53814108  3.3  gln met
+  0.62450221  0.26002714  3.88510036  3.0  gln phe
+  0.64883105  0.31118595  3.21763584  4.2  gln ile
+  0.52131440  0.03272724  3.89621932  2.5  gln leu
+  0.65106047  0.16613237  3.47357789  3.2  gln val
+  0.57768605  0.14932176  3.34772285  4.3  gln trp
+  0.55788468  0.30256567  3.50128149  3.5  gln tyr
+  0.47680255  0.04342046  3.98829105  2.0  gln ala
+  0.47868436 -0.03204437  4.26660952  1.4  gln gly
+  0.45754127  0.06306618  3.29954085  3.6  gln thr
+  0.59818612  0.19256561  3.12392468  3.9  gln ser
+  0.55149012 -0.02069686  3.92298950  2.4  gln gln
+  0.55970840  0.15394656  3.33545255  3.7  gln asn
+  0.52123754  0.23540666  3.53114474  3.5  gln glu
+  0.56477134  0.12111678  4.15342990  2.3  gln asp
+  0.60162954  0.19256561  3.09986815  4.1  gln his
+  0.41096673 -0.00430890  3.59510761  3.4  gln arg
+  0.54772483  0.12647211  4.40523407  1.8  gln lys
+  0.65056464  0.45016870  4.27763332  2.2  gln pro
+  0.64462489  0.20629501  3.53814108  3.3  gln sme
+  0.62450221  0.26002714  3.88510036  3.0  gln dbz
+  0.47680255  0.04342046  3.98829105  2.0  gln aib
+  0.47680255  0.04342046  3.98829105  2.0  gln abu
+  0.57572212  0.14373398  3.09416287  3.6  asn cys
+  0.44333739  0.28309684  4.06717512  2.5  asn met
+  0.44442019  0.21261136  4.10110530  2.6  asn phe
+  0.49499497  0.11891284  3.55147963  3.1  asn ile
+  0.53576677  0.15090652  3.71732693  2.8  asn leu
+  0.52751327  0.11911315  3.51658941  3.1  asn val
+  0.52684562  0.21607903  3.16744534  4.5  asn trp
+  0.57007352  0.24209638  3.33886112  3.6  asn tyr
+  0.53360274  0.10469691  3.77047757  2.1  asn ala
+  0.53096441  0.17749158  3.52240926  2.4  asn gly
+  0.40760213  0.22182945  3.87932811  2.9  asn thr
+  0.47722200  0.11590346  3.72665420  2.4  asn ser
+  0.43939620  0.14592084  3.33545255  3.7  asn gln
+  0.46547953  0.08929379  3.07503648  4.2  asn asn
+  0.45066424  0.03916198  3.88381092  2.6  asn glu
+  0.56591130  0.16761648  3.73937544  2.6  asn asp
+  0.53142890  0.30777945  3.38670300  3.4  asn his
+  0.30442390  0.01364112  4.48141529  1.9  asn arg
+  0.27593110  0.18004212  4.18933053  2.5  asn lys
+  0.50353752  0.32164896  3.73467727  2.9  asn pro
+  0.44333739  0.28309684  4.06717512  2.5  asn sme
+  0.44442019  0.21261136  4.10110530  2.6  asn dbz
+  0.53360274  0.10469691  3.77047757  2.1  asn aib
+  0.53360274  0.10469691  3.77047757  2.1  asn abu
+  0.45167162  0.28718023  3.99873956  2.0  glu cys
+  0.58329544  0.31669128  3.41282057  3.5  glu met
+  0.65649724  0.21234517  3.93827274  2.7  glu phe
+  0.53672118  0.18971451  3.82344372  3.1  glu ile
+  0.61529042  0.23787159  4.40927943  1.8  glu leu
+  0.57711221  0.16371932  4.06702052  2.5  glu val
+  0.57842612  0.14725703  3.09551785  4.5  glu trp
+  0.68045805  0.20875844  3.42836329  3.5  glu tyr
+  0.52828434  0.09169166  3.50057256  2.6  glu ala
+  0.54349648  0.27262886  3.90940249  1.9  glu gly
+  0.65080974  0.43402569  3.91402729  2.8  glu thr
+  0.47242896  0.07323090  4.61451625  1.5  glu ser
+  0.45962325  0.34422613  3.53114474  3.5  glu gln
+  0.45784628  0.08542837  3.88381092  2.6  glu asn
+  0.45136983  0.32035022  3.77778958  2.9  glu glu
+  0.40995790 -0.03116378  4.26798075  2.0  glu asp
+  0.52859120  0.16354546  3.78696151  3.1  glu his
+  0.55740234  0.22045560  3.81136201  3.1  glu arg
+  0.55181260  0.35744091  4.66520100  1.6  glu lys
+  0.66236078  0.36052823  3.47970840  3.3  glu pro
+  0.58329544  0.31669128  3.41282057  3.5  glu sme
+  0.65649724  0.21234517  3.93827274  2.7  glu dbz
+  0.52828434  0.09169166  3.50057256  2.6  glu aib
+  0.52828434  0.09169166  3.50057256  2.6  glu abu
+  0.32481843  0.30241943  3.42940555  3.0  asp cys
+  0.48146154  0.12184204  3.94820588  2.2  asp met
+  0.49531096  0.13459205  4.16332864  2.3  asp phe
+  0.48629858  0.10892335  4.20071886  2.1  asp ile
+  0.42458969  0.04067298  4.12366306  2.3  asp leu
+  0.46012374  0.06388031  4.12654645  2.1  asp val
+  0.44400377  0.21493328  3.56336594  3.9  asp trp
+  0.49469528  0.08857244  3.25938544  4.0  asp tyr
+  0.43791837  0.09152666  3.56513816  2.4  asp ala
+  0.40782681  0.10505865  3.87388976  1.8  asp gly
+  0.53260595  0.06977694  3.89588321  2.3  asp thr
+  0.41899901  0.06697791  3.72754795  2.4  asp ser
+  0.31470323  0.16090621  4.15342990  2.3  asp gln
+  0.41087617  0.03408678  3.73937544  2.6  asp asn
+  0.36889970 -0.15930847  4.26798075  2.0  asp glu
+  0.49914534  0.28237257  3.82849221  2.6  asp asp
+  0.35831041  0.17803592  3.53238450  3.3  asp his
+  0.46844169  0.00518452  2.71889129  5.3  asp arg
+  0.33974035  0.00746795  4.11707156  2.3  asp lys
+  0.58065436  0.12893457  3.46466683  2.9  asp pro
+  0.48146154  0.12184204  3.94820588  2.2  asp sme
+  0.49531096  0.13459205  4.16332864  2.3  asp dbz
+  0.43791837  0.09152666  3.56513816  2.4  asp aib
+  0.43791837  0.09152666  3.56513816  2.4  asp abu
+  0.66712991 -0.00059312  3.45279388  2.8  his cys
+  0.62023666  0.07810136  3.67829283  2.8  his met
+  0.54813450  0.02387399  3.97249455  2.6  his phe
+  0.50448776  0.10129703  3.87438904  3.0  his ile
+  0.43502367 -0.13271534  3.48566489  3.5  his leu
+  0.50083039  0.09390639  4.17589586  2.4  his val
+  0.34876524  0.17810403  3.41608597  4.4  his trp
+  0.52214146 -0.08932064  4.02269765  2.4  his tyr
+  0.62795477 -0.02594442  3.19268981  2.9  his ala
+  0.55372190  0.05824969  3.23796583  3.0  his gly
+  0.41891546  0.11138432  4.11716100  2.7  his thr
+  0.54068082 -0.04376077  3.18728475  3.7  his ser
+  0.52837481 -0.09497389  3.09986815  4.1  his gln
+  0.59926199 -0.09807584  3.38670300  3.4  his asn
+  0.30784556 -0.28464757  3.78696151  3.1  his glu
+  0.57435087  0.02111146  3.53238450  3.3  his asp
+  0.65809056 -0.09152492  2.98047276  4.0  his his
+  0.54935375 -0.06444900  3.84130645  3.2  his arg
+  0.55747594  0.18348617  4.00467347  2.6  his lys
+  0.61284214  0.16197710  3.89481022  2.5  his pro
+  0.62023666  0.07810136  3.67829283  2.8  his sme
+  0.54813450  0.02387399  3.97249455  2.6  his dbz
+  0.62795477 -0.02594442  3.19268981  2.9  his aib
+  0.62795477 -0.02594442  3.19268981  2.9  his abu
+  0.75225350  0.20735450  3.53908504  2.8  arg cys
+  0.61621105  0.32748378  3.92004157  3.0  arg met
+  0.66251194  0.14629924  3.92791573  3.4  arg phe
+  0.57629387  0.00597023  4.27655600  2.9  arg ile
+  0.74108830  0.24297317  3.53775960  3.6  arg leu
+  0.62859689  0.04738249  4.00988606  3.0  arg val
+  0.76107791  0.21620637  3.01681706  5.0  arg trp
+  0.64334219 -0.01420347  3.36685862  4.3  arg tyr
+  0.61765505 -0.23266856  4.09477647  1.9  arg ala
+  0.63577289  0.03826170  3.25922115  3.2  arg gly
+  0.52962288  0.04658043  4.12871646  2.8  arg thr
+  0.57322475 -0.01630823  3.87794402  2.5  arg ser
+  0.63768385 -0.04885203  3.59510761  3.4  arg gln
+  0.60938603  0.03300984  4.48141529  1.9  arg asn
+  0.63351724 -0.10980006  3.81136201  3.1  arg glu
+  0.63619125 -0.04461328  2.71889129  5.3  arg asp
+  0.61095825  0.10189057  3.84130645  3.2  arg his
+  0.71730775  0.08728438  2.81437659  5.4  arg arg
+  0.60658407 -0.03333816  4.23716346  2.5  arg lys
+  0.68568576  0.07786298  3.77385723  3.0  arg pro
+  0.61621105  0.32748378  3.92004157  3.0  arg sme
+  0.66251194  0.14629924  3.92791573  3.4  arg dbz
+  0.61765505 -0.23266856  4.09477647  1.9  arg aib
+  0.61765505 -0.23266856  4.09477647  1.9  arg abu
+  0.76470157  0.76084085  3.85035238  2.3  lys cys
+  0.67255968  0.44875322  4.49980555  2.0  lys met
+  0.76960024  0.60831176  3.95551322  3.0  lys phe
+  0.61378093  0.26242515  4.52497861  1.8  lys ile
+  0.71563444  0.68072580  4.36103401  2.2  lys leu
+  0.67409525  0.58814366  4.64018900  2.0  lys val
+  0.88671210  1.00380282  3.76243382  3.8  lys trp
+  0.67158296  0.42635325  4.14326778  2.9  lys tyr
+  0.67254432  0.35248523  4.42291744  0.9  lys ala
+  0.69462202  0.31735268  4.01153241  1.5  lys gly
+  0.58760205  0.22591520  5.19110983  0.8  lys thr
+  0.62437605  0.35173136  4.37211026  1.5  lys ser
+  0.70291910  0.54587675  4.40523407  1.8  lys gln
+  0.71487329  0.62683782  4.18933053  2.5  lys asn
+  0.63139916  0.33371478  4.66520100  1.6  lys glu
+  0.72656677  0.46183912  4.11707156  2.3  lys asp
+  0.83364969  0.89847717  4.00467347  2.6  lys his
+  0.77862679  0.71215250  4.23716346  2.5  lys arg
+  0.56582949 -0.04350298  4.78186650  1.3  lys lys
+  0.80330046  0.84741487  4.53882609  2.0  lys pro
+  0.67255968  0.44875322  4.49980555  2.0  lys sme
+  0.76960024  0.60831176  3.95551322  3.0  lys dbz
+  0.67254432  0.35248523  4.42291744  0.9  lys aib
+  0.67254432  0.35248523  4.42291744  0.9  lys abu
+  0.49304685 -0.20581200  3.62096650  1.9  pro cys
+  0.12683702 -0.30939905  3.76955189  2.7  pro met
+  0.11511445 -0.18829660  3.77053096  2.9  pro phe
+  0.05125111 -0.18929142  4.93089469  1.5  pro ile
+  0.11747631 -0.02693818  4.08852337  2.4  pro leu
+  0.26952062  0.30671521  4.56454004  2.0  pro val
+  0.38994700 -0.04061465  3.94460593  2.7  pro trp
+  0.29377104  0.11826092  3.95285757  2.9  pro tyr
+  0.25804259 -0.13915496  3.38612759  2.5  pro ala
+  0.38094914 -0.14696919  3.41316198  2.1  pro gly
+  0.30752420  0.17160109  3.81482913  2.9  pro thr
+  0.07822398  0.05027273  4.22414116  2.0  pro ser
+  0.14107113 -0.04129291  4.27763332  2.2  pro gln
+  0.21471187 -0.00268809  3.73467727  2.9  pro asn
+  0.22170637 -0.11224658  3.47970840  3.3  pro glu
+  0.08872349 -0.40993001  3.46466683  2.9  pro asp
+  0.31135187  0.03163507  3.89481022  2.5  pro his
+  0.38918420  0.21697911  3.77385723  3.0  pro arg
+ -0.11536833 -0.12070488  4.53882609  2.0  pro lys
+  0.24887782 -0.07176013  3.66640730  2.7  pro pro
+  0.12683702 -0.30939905  3.76955189  2.7  pro sme
+  0.11511445 -0.18829660  3.77053096  2.9  pro dbz
+  0.25804259 -0.13915496  3.38612759  2.5  pro aib
+  0.25804259 -0.13915496  3.38612759  2.5  pro abu
+  0.68048894 -0.06899195  3.60729199  2.1  sme cys
+  0.47168906 -0.01389221  3.62448254  3.4  sme met
+  0.38809483  0.05839704  3.69650927  3.8  sme phe
+  0.30403358 -0.17995008  4.29852296  2.5  sme ile
+  0.33973020 -0.34834021  4.94950826  1.2  sme leu
+  0.30071237  0.01285368  4.18347745  2.6  sme val
+  0.52333332  0.17569346  3.51061576  4.2  sme trp
+  0.61170525  0.20950877  4.06080648  3.0  sme tyr
+  0.41902197 -0.08043824  3.17380260  3.3  sme ala
+  0.52139540  0.00438353  3.43153041  2.6  sme gly
+  0.49784550  0.12355497  4.19683352  2.2  sme thr
+  0.63180941 -0.16149377  4.09465313  1.6  sme ser
+  0.44886809 -0.15991724  3.53814108  3.3  sme gln
+  0.41073744  0.00740397  4.06717512  2.5  sme asn
+  0.54442625 -0.07267571  3.41282057  3.5  sme glu
+  0.63996137 -0.06915184  3.94820588  2.2  sme asp
+  0.62501187  0.11051556  3.67829283  2.8  sme his
+  0.53066821  0.05034669  3.92004157  3.0  sme arg
+  0.33560623 -0.08136851  4.49980555  2.0  sme lys
+  0.49366704 -0.10767906  3.76955189  2.7  sme pro
+  0.47168906 -0.01389221  3.62448254  3.4  sme sme
+  0.38809483  0.05839704  3.69650927  3.8  sme dbz
+  0.41902197 -0.08043824  3.17380260  3.3  sme aib
+  0.41902197 -0.08043824  3.17380260  3.3  sme abu
+  0.36262117 -0.19622749  4.17039421  2.4  dbz cys
+  0.26128467  0.01513555  3.69650927  3.8  dbz met
+  0.20490480 -0.09214195  4.22979013  3.0  dbz phe
+  0.28320764 -0.11272094  4.28523432  2.8  dbz ile
+  0.49776022  0.15233796  3.52640364  3.7  dbz leu
+  0.38397299  0.13538890  4.83243966  2.0  dbz val
+  0.37298546 -0.07130682  3.38863637  4.4  dbz trp
+  0.50532840 -0.04912285  3.56784740  3.7  dbz tyr
+  0.47086276 -0.20131132  3.61044593  2.4  dbz ala
+  0.47136787 -0.02932642  3.89454305  2.0  dbz gly
+  0.43636452  0.05389401  4.20612459  2.6  dbz thr
+  0.39664510  0.04040127  3.97909758  2.6  dbz ser
+  0.37270815 -0.11268458  3.88510036  3.0  dbz gln
+  0.55039146 -0.03205935  4.10110530  2.6  dbz asn
+  0.33746013 -0.24962819  3.93827274  2.7  dbz glu
+  0.43948791 -0.14279533  4.16332864  2.3  dbz asp
+  0.57384992 -0.03571288  3.97249455  2.6  dbz his
+  0.49181945  0.18810757  3.92791573  3.4  dbz arg
+  0.34273176 -0.21712089  3.95551322  3.0  dbz lys
+  0.44953604 -0.00243978  3.77053096  2.9  dbz pro
+  0.26128467  0.01513555  3.69650927  3.8  dbz sme
+  0.20490480 -0.09214195  4.22979013  3.0  dbz dbz
+  0.47086276 -0.20131132  3.61044593  2.4  dbz aib
+  0.47086276 -0.20131132  3.61044593  2.4  dbz abu
+  0.31170564  0.13087300  3.40011763  2.2  ala cys
+  0.35817150 -0.05118436  3.17380260  3.3  ala met
+  0.35531356 -0.07100358  3.61044593  2.4  ala phe
+  0.16898670  0.06047415  3.66929044  2.7  ala ile
+  0.29707520 -0.00251129  4.02083643  1.8  ala leu
+  0.16009076 -0.19966586  4.10663351  1.7  ala val
+  0.33543361  0.02729744  3.47226781  3.7  ala trp
+  0.40771637  0.04944451  3.22022624  3.4  ala tyr
+  0.32491593  0.00199416  3.48648915  1.4  ala ala
+  0.32250163  0.00199416  3.50576712  1.1  ala gly
+  0.44809712 -0.03625897  3.28319535  2.9  ala thr
+  0.32570984  0.00199416  3.48018928  2.2  ala ser
+  0.25708601 -0.02518611  3.98829105  2.0  ala gln
+  0.27223871  0.02170282  3.77047757  2.1  ala asn
+  0.37126794 -0.02710099  3.50057256  2.6  ala glu
+  0.15955468 -0.05289865  3.56513816  2.4  ala asp
+  0.41120950  0.04944451  3.19268981  2.9  ala his
+  0.27446733  0.00786488  4.09477647  1.9  ala arg
+  0.22981425 -0.09322596  4.42291744  0.9  ala lys
+  0.37507388  0.05588781  3.38612759  2.5  ala pro
+  0.35817150 -0.05118436  3.17380260  3.3  ala sme
+  0.35531356 -0.07100358  3.61044593  2.4  ala dbz
+  0.32491593  0.00199416  3.48648915  1.4  ala aib
+  0.32491593  0.00199416  3.48648915  1.4  ala abu
+  0.31170564  0.13087300  3.40011763  2.2  ala cys
+  0.35817150 -0.05118436  3.17380260  3.3  ala met
+  0.35531356 -0.07100358  3.61044593  2.4  ala phe
+  0.16898670  0.06047415  3.66929044  2.7  ala ile
+  0.29707520 -0.00251129  4.02083643  1.8  ala leu
+  0.16009076 -0.19966586  4.10663351  1.7  ala val
+  0.33543361  0.02729744  3.47226781  3.7  ala trp
+  0.40771637  0.04944451  3.22022624  3.4  ala tyr
+  0.32491593  0.00199416  3.48648915  1.4  ala ala
+  0.32250163  0.00199416  3.50576712  1.1  ala gly
+  0.44809712 -0.03625897  3.28319535  2.9  ala thr
+  0.32570984  0.00199416  3.48018928  2.2  ala ser
+  0.25708601 -0.02518611  3.98829105  2.0  ala gln
+  0.27223871  0.02170282  3.77047757  2.1  ala asn
+  0.37126794 -0.02710099  3.50057256  2.6  ala glu
+  0.15955468 -0.05289865  3.56513816  2.4  ala asp
+  0.41120950  0.04944451  3.19268981  2.9  ala his
+  0.27446733  0.00786488  4.09477647  1.9  ala arg
+  0.22981425 -0.09322596  4.42291744  0.9  ala lys
+  0.37507388  0.05588781  3.38612759  2.5  ala pro
+  0.35817150 -0.05118436  3.17380260  3.3  ala sme
+  0.35531356 -0.07100358  3.61044593  2.4  ala dbz
+  0.32491593  0.00199416  3.48648915  1.4  ala aib
+  0.32491593  0.00199416  3.48648915  1.4  ala abu

diff --git a/PARAM/electr_631Gdp_ext.parm b/PARAM/electr_631Gdp_ext.parm
new file mode 100644 (file)
index 0000000..bcaec02
--- /dev/null
+++ b/PARAM/electr_631Gdp_ext.parm
@@ -0,0 +1,5 @@
+    1.0850  0.5544  0.5544  0.9622        ! EPP
+    5.2739  5.4561  5.4561  5.2261        ! RPP
+   -1.6027 -1.4879 -1.4879 -0.0779        ! ELPP6
+   -0.0444  0.0000  0.0000  0.0137        ! ELPP3
+

diff --git a/PARAM/fourier_opt_ext.parm.1igd_hc_iter3_3 b/PARAM/fourier_opt_ext.parm.1igd_hc_iter3_3
new file mode 100644 (file)
index 0000000..433e995
--- /dev/null
+++ b/PARAM/fourier_opt_ext.parm.1igd_hc_iter3_3
@@ -0,0 +1,43 @@
+    3     # Number of local interaction types
+Gly
+   0.000000000000000
+   0.791965124028570
+   0.206068961118571
+   0.000000000000000
+   0.000000000000000
+   2.373462483972307
+  -0.927962753087420
+   0.000000000000000
+   0.000000000000000
+   1.329421814829764
+  -0.370576187607876
+   0.000000000000000
+   0.000000000000000
+Ala
+   0.000000000000000
+   0.500261572719827
+  -0.233786079150650
+  -0.878020534542259
+   1.501220349138902
+  -2.089734050079038
+   2.302365702770721
+  -0.532502145482045
+  -1.596421505165690
+   1.276301651241011
+   0.399942874780603
+  -0.543778421330412
+   0.400478498916355
+Pro
+   0.000000000000000
+  -1.286480000000000
+   0.031808800000000
+  -0.906628000000000
+   1.015390000000000
+  -1.548870000000000
+   1.914370000000000
+   0.664143000000000
+  -0.454839000000000
+  -0.051291400000000
+   0.103179000000000
+   0.316367000000000
+   0.045277200000000

diff --git a/PARAM/rotamers_AM1_aura_ext.10022007.parm b/PARAM/rotamers_AM1_aura_ext.10022007.parm
new file mode 100644 (file)
index 0000000..cadca80
--- /dev/null
+++ b/PARAM/rotamers_AM1_aura_ext.10022007.parm
@@ -0,0 +1,1520 @@
+cys
+2.516050
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diff --git a/PARAM/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k b/PARAM/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
index d66c9c9..f371faa 100644 (file)
--- a/PARAM/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
+++ b/PARAM/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
@@ -4,71 +4,101 @@
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diff --git a/PARAM/sc_GB_opt_ext.1gab_3S_qclass5no310-shan2-sc-16-10-8k b/PARAM/sc_GB_opt_ext.1gab_3S_qclass5no310-shan2-sc-16-10-8k
new file mode 100644 (file)
index 0000000..939c955
--- /dev/null
+++ b/PARAM/sc_GB_opt_ext.1gab_3S_qclass5no310-shan2-sc-16-10-8k
@@ -0,0 +1,136 @@
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+   3.871192813400000   1.500212764900000   1.500212764900000
+
+  -3.048709356063184   2.366463453300000   3.587826217700000   3.639660062795308
+  -0.018286801754111  -0.018286801754111
+
+   4.192796926000000   4.645743255500000   4.487266103000000   3.538112898500000
+   3.538112898500000
+
+   6.629674668000000   6.671726050800000   5.485893602400000   5.485893602400000
+ 
+   5.434261193691611   3.635448013213493   3.635448013213493
+
+   2.501655793500000   2.501655793500000
+
+   2.501655793500000
+
+   2.674806001700000   2.733881014500000   2.966464722900000   2.881963673700000
+   3.021073815000000   2.841428615200000   2.477343866000000   2.461194378800000
+   2.465320121300000   2.492508737100000   2.573476775100000   2.456402674400000
+   2.484782528100000   2.488928923300000   2.508951764500000   2.508333838300000
+   2.422062272300000   2.271460977000000   2.452070308900000   2.702612978800000
+   2.733881014500000   3.239567000000000   2.465320121300000   2.465320121300000
+
+   4.927215476100000   5.105428423000000   4.207351616500000   4.851397283700000
+   2.784887529300000   3.582986163400000   7.866021757600000   7.429920984700000
+   1.962593983200000   0.798776956900000   4.058089968100000   1.888902103200000
+   3.198719702600000   3.267327453800000   2.684813190400000   2.004302740400000
+   6.244634191000000   8.195945209500000  13.474829585800000   2.663237683700000
+   7.005428423000000   4.207351616500000   1.962593983200000   1.888902103200000
+
+   0.869902301100000   1.054066001400000   0.938590929800000   1.026327410100000
+   1.083527704500000   1.054318388600000   0.788868699600000   0.898930583300000
+   1.003996287500000   1.242751812800000   0.893280172400000   0.917392899000000
+   1.615769565700000   1.431586037300000   2.049831787900000   1.419961554600000
+   0.993367797100000   1.431962560000000  27.495176328800000   0.778802528600000
+   1.446666701400000   0.868195759800000   1.000000000000300   0.917392899000000
+
+   0.010369755600000   0.061138567400000   0.044830334600000   0.039283178200000
+   0.085416633800000   0.039889661900000   0.024949656900000   0.023241090800000
+   0.086137910000000  -0.075479418500000  -0.026614602100000  -0.016342909900000  
+   0.057216710300000  -0.046860882500000   0.015104845500000   0.008496367800000
+   0.027893039700000   0.007692291100000   0.103353673800000  -0.009825603600000
+   0.061138567400000   0.044830334600000   0.086137910000000  -0.016342909900000

diff --git a/PARAM/sccor_am1_pawel.dat b/PARAM/sccor_am1_pawel.dat
index 0f994b6..905b24d 100644 (file)
--- a/PARAM/sccor_am1_pawel.dat
+++ b/PARAM/sccor_am1_pawel.dat
@@ -1,8402 +1,6002 @@
-20  *** Parameters derived by pdb statistical analysis by Shelly Rackovsky ***
-1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 
-6 0 *********** SCCC-cys-cys
-     1                    5.45931E-02      -1.10282E-01
-     2                    4.82158E-01      -2.25706E-01
-     3                   -3.67560E-02      -2.97931E-01
-     4                   -2.49045E-01       9.67159E-02
-     5                    1.34632E-01      -1.09511E-01
-     6                   -1.68916E-01      -2.57077E-01
-6 0 *********** SCCC-cys-met
-     1                    6.40963E-03      -8.09148E-02
-     2                    2.48432E-01      -1.35278E-01
-     3                   -7.67158E-02      -2.09906E-01
-     4                   -2.03279E-01       1.80072E-01
-     5                    1.17018E-01      -7.28347E-02
-     6                   -1.16434E-01      -2.55404E-01
-6 0 *********** SCCC-cys-phe
-     1                    2.46957E-03      -6.90023E-02
-     2                    2.82778E-01      -1.40088E-01
-     3                   -5.93369E-02      -2.06898E-01
-     4                   -2.07033E-01       1.72839E-01
-     5                    1.29682E-01      -7.80802E-02
-     6                   -1.24887E-01      -2.47229E-01
-6 0 *********** SCCC-cys-ile
-     1                    5.17851E-02      -1.17234E-01
-     2                    1.68169E-01      -1.89794E-01
-     3                   -9.59141E-02      -2.27578E-01
-     4                   -1.93878E-01       1.62680E-01
-     5                    7.40516E-02      -6.99551E-02
-     6                   -1.00504E-01      -2.37842E-01
-6 0 *********** SCCC-cys-leu
-     1                    6.44195E-03      -7.49974E-02
-     2                    1.99861E-01      -1.57652E-01
-     3                   -7.86098E-02      -1.91358E-01
-     4                   -2.05404E-01       2.00564E-01
-     5                    1.23188E-01      -6.63393E-02
-     6                   -1.08968E-01      -2.43074E-01
-6 0 *********** SCCC-cys-val
-     1                    3.93569E-02      -9.96239E-02
-     2                    1.45329E-01      -1.74471E-01
-     3                   -8.40500E-02      -2.07350E-01
-     4                   -1.82728E-01       1.67441E-01
-     5                    7.94596E-02      -7.25319E-02
-     6                   -1.01735E-01      -2.34355E-01
-6 0 *********** SCCC-cys-trp
-     1                    1.11121E-02      -7.80568E-02
-     2                    3.01485E-01      -1.43698E-01
-     3                   -5.84868E-02      -2.18165E-01
-     4                   -2.03775E-01       1.55923E-01
-     5                    1.21116E-01      -8.21209E-02
-     6                   -1.27457E-01      -2.46761E-01
-6 0 *********** SCCC-cys-tyr
-     1                    1.92918E-03      -6.91731E-02
-     2                    2.81784E-01      -1.38897E-01
-     3                   -5.98217E-02      -2.06231E-01
-     4                   -2.06598E-01       1.73506E-01
-     5                    1.29844E-01      -7.77232E-02
-     6                   -1.24495E-01      -2.47822E-01
-6 0 *********** SCCC-cys-ala
-     1                   -3.55771E-02      -5.72553E-02
-     2                    2.00780E-01      -5.32466E-02
-     3                   -8.65932E-02      -1.79483E-01
-     4                   -1.97823E-01       2.14875E-01
-     5                    1.24288E-01      -6.63089E-02
-     6                   -1.14348E-01      -2.83161E-01
-6 0 *********** SCCC-cys-gly
-     1                   -8.99719E-01      -3.06730E-01
-     2                    5.19510E-01       2.67231E-01
-     3                   -1.24890E-01       4.30351E-02
-     4                    3.79635E-02       9.73085E-02
-     5                   -9.52232E-02       2.26545E-02
-     6                   -3.94545E-02      -1.71337E-01
-6 0 *********** SCCC-cys-thr
-     1                    2.31120E-02      -6.02100E-02
-     2                    2.46281E-01      -1.62147E-01
-     3                   -5.70137E-02      -2.11843E-01
-     4                   -2.20818E-01       1.23064E-01
-     5                    9.00645E-02      -6.72328E-02
-     6                   -1.20063E-01      -2.02380E-01
-6 0 *********** SCCC-cys-ser
-     1                    1.98782E-01      -1.89672E-01
-     2                    4.88464E-01      -4.97095E-01
-     3                   -4.16198E-02      -3.79945E-01
-     4                   -3.24676E-01       2.52388E-02
-     5                    8.39623E-02      -1.36651E-01
-     6                   -2.00125E-01      -1.86076E-01
-6 0 *********** SCCC-cys-gln
-     1                    1.64904E-02      -8.99450E-02
-     2                    3.60622E-01      -1.39490E-01
-     3                   -5.96330E-02      -2.47606E-01
-     4                   -2.11874E-01       1.40631E-01
-     5                    1.18551E-01      -9.01857E-02
-     6                   -1.37465E-01      -2.63109E-01
-6 0 *********** SCCC-cys-asn
-     1                   -1.43719E-02      -9.83107E-02
-     2                    6.38476E-01      -3.38175E-02
-     3                   -1.01279E-02      -3.39412E-01
-     4                   -2.25531E-01       1.02705E-01
-     5                    1.60814E-01      -1.35305E-01
-     6                   -1.88797E-01      -3.61858E-01
-6 0 *********** SCCC-cys-glu
-     1                    4.31092E-02      -9.64928E-02
-     2                    3.60906E-01      -1.94302E-01
-     3                   -5.09037E-02      -2.55149E-01
-     4                   -2.18269E-01       1.27379E-01
-     5                    1.15615E-01      -9.38484E-02
-     6                   -1.39056E-01      -2.47579E-01
-6 0 *********** SCCC-cys-asp
-     1                   -2.30799E-02      -7.27225E-02
-     2                    4.92423E-01      -9.86162E-02
-     3                   -3.52881E-02      -2.59979E-01
-     4                   -2.35300E-01       1.57689E-01
-     5                    1.83470E-01      -9.35041E-02
-     6                   -1.58576E-01      -2.98743E-01
-6 0 *********** SCCC-cys-his
-     1                    6.84440E-02      -1.23694E-01
-     2                    5.52244E-01      -2.04733E-01
-     3                   -2.98255E-02      -3.41767E-01
-     4                   -2.53115E-01       7.43386E-02
-     5                    1.24230E-01      -1.23824E-01
-     6                   -1.78848E-01      -2.80315E-01
-6 0 *********** SCCC-cys-arg
-     1                   -2.44467E-03      -7.29119E-02
-     2                    2.13443E-01      -1.14090E-01
-     3                   -7.85595E-02      -1.92981E-01
-     4                   -1.92943E-01       1.95561E-01
-     5                    1.20217E-01      -6.61456E-02
-     6                   -1.06840E-01      -2.58793E-01
-6 0 *********** SCCC-cys-lys
-     1                   -1.27507E-02      -6.55858E-02
-     2                    2.10507E-01      -8.05734E-02
-     3                   -7.88342E-02      -1.92996E-01
-     4                   -1.90763E-01       1.92004E-01
-     5                    1.12415E-01      -6.95885E-02
-     6                   -1.11073E-01      -2.64765E-01
-6 0 *********** SCCC-cys-pro
-     1                   -3.54862E+01       8.90582E+00
-     2                    2.80923E+01      -1.54585E+01
-     3                   -1.81830E+01       1.86800E+01
-     4                    8.71081E+00      -1.55236E+01
-     5                   -2.42838E+00       8.99693E+00
-     6                   -5.91881E-02       3.38803E+01
-6 0 *********** SCCC-met-cys
-     1                   -3.01780E-01       5.36752E-01
-     2                    4.12826E-01       3.13283E-01
-     3                    1.63130E-01      -6.23383E-01
-     4                   -3.56692E-01       4.90048E-01
-     5                    4.81576E-01      -3.05150E-01
-     6                   -3.19432E-01      -9.00480E-01
-6 0 *********** SCCC-met-met
-     1                   -2.05458E-01       5.08672E-01
-     2                    1.77517E-01       3.38951E-01
-     3                    1.81966E-03      -5.39532E-01
-     4                   -3.35948E-01       4.16529E-01
-     5                    3.30316E-01      -2.26759E-01
-     6                   -2.90481E-01      -7.78197E-01
-6 0 *********** SCCC-met-phe
-     1                   -2.95017E-01       5.24049E-01
-     2                    2.13559E-01       3.43243E-01
-     3                    2.95122E-02      -5.69379E-01
-     4                   -3.72998E-01       4.63311E-01
-     5                    3.78469E-01      -2.58749E-01
-     6                   -3.12538E-01      -8.34500E-01
-6 0 *********** SCCC-met-ile
-     1                   -2.97778E-02       4.82312E-01
-     2                    1.24540E-01       3.16384E-01
-     3                   -1.63750E-02      -5.33428E-01
-     4                   -2.90218E-01       3.65926E-01
-     5                    2.85073E-01      -2.01339E-01
-     6                   -2.67080E-01      -7.12581E-01
-6 0 *********** SCCC-met-leu
-     1                   -2.45210E-01       5.28864E-01
-     2                    1.27561E-01       3.21685E-01
-     3                   -8.73769E-03      -5.69825E-01
-     4                   -3.61352E-01       4.42058E-01
-     5                    3.37631E-01      -2.37909E-01
-     6                   -3.03101E-01      -7.91291E-01
-6 0 *********** SCCC-met-val
-     1                   -8.17187E-02       4.93353E-01
-     2                    9.36645E-02       3.25929E-01
-     3                   -3.03968E-02      -5.33621E-01
-     4                   -3.07898E-01       3.87350E-01
-     5                    2.97244E-01      -2.07227E-01
-     6                   -2.73594E-01      -7.28796E-01
-6 0 *********** SCCC-met-trp
-     1                   -2.38615E-01       5.01395E-01
-     2                    2.43429E-01       3.47681E-01
-     3                    3.49735E-02      -5.49332E-01
-     4                   -3.47839E-01       4.39748E-01
-     5                    3.72628E-01      -2.47904E-01
-     6                   -3.00035E-01      -8.08803E-01
-6 0 *********** SCCC-met-tyr
-     1                   -2.92155E-01       5.21545E-01
-     2                    2.14184E-01       3.44644E-01
-     3                    2.76088E-02      -5.67233E-01
-     4                   -3.72167E-01       4.61644E-01
-     5                    3.77353E-01      -2.57476E-01
-     6                   -3.12068E-01      -8.28761E-01
-6 0 *********** SCCC-met-ala
-     1                   -2.80922E-01       4.82109E-01
-     2                    1.35929E-01       3.78662E-01
-     3                   -5.17388E-02      -5.04868E-01
-     4                   -3.55075E-01       4.16220E-01
-     5                    3.16298E-01      -2.17961E-01
-     6                   -2.90815E-01      -7.62101E-01
-6 0 *********** SCCC-met-gly
-     1                   -2.76509E-01      -9.21319E-01
-     2                    5.06576E-01       2.65583E-01
-     3                    3.06408E-02      -2.33690E-01
-     4                   -1.36523E-02       1.21184E-01
-     5                    6.50258E-02      -6.27890E-02
-     6                   -3.87783E-02      -4.94003E-01
-6 0 *********** SCCC-met-thr
-     1                   -3.26799E-01       5.28057E-01
-     2                    1.64509E-01       3.25958E-01
-     3                    5.00554E-02      -6.05141E-01
-     4                   -3.81937E-01       4.72134E-01
-     5                    3.75722E-01      -2.85411E-01
-     6                   -3.14617E-01      -8.86460E-01
-6 0 *********** SCCC-met-ser
-     1                   -2.67091E-01       5.64875E-01
-     2                    4.50976E-01       2.03132E-01
-     3                    2.84953E-01      -8.24005E-01
-     4                   -4.14014E-01       5.83641E-01
-     5                    5.56754E-01      -4.19675E-01
-     6                   -3.52117E-01      -1.12998E+00
-6 0 *********** SCCC-met-gln
-     1                   -2.05798E-01       5.05993E-01
-     2                    2.89515E-01       3.45515E-01
-     3                    6.17780E-02      -5.37561E-01
-     4                   -3.17029E-01       4.20197E-01
-     5                    3.72094E-01      -2.39211E-01
-     6                   -2.86645E-01      -7.89640E-01
-6 0 *********** SCCC-met-asn
-     1                   -4.62900E-01       5.09093E-01
-     2                    5.68065E-01       4.23279E-01
-     3                    1.82972E-01      -5.40787E-01
-     4                   -3.46702E-01       5.07400E-01
-     5                    5.59241E-01      -2.91757E-01
-     6                   -3.22591E-01      -9.07169E-01
-6 0 *********** SCCC-met-glu
-     1                   -2.08419E-01       5.30320E-01
-     2                    2.87787E-01       3.15021E-01
-     3                    9.06310E-02      -5.74778E-01
-     4                   -3.28203E-01       4.41985E-01
-     5                    3.92925E-01      -2.58649E-01
-     6                   -2.94719E-01      -8.24200E-01
-6 0 *********** SCCC-met-asp
-     1                   -5.59083E-01       5.17660E-01
-     2                    4.44708E-01       4.08082E-01
-     3                    1.30859E-01      -6.69641E-01
-     4                   -4.58187E-01       5.82180E-01
-     5                    5.62139E-01      -3.50621E-01
-     6                   -3.84406E-01      -1.07305E+00
-6 0 *********** SCCC-met-his
-     1                   -2.64054E-01       5.70729E-01
-     2                    4.48676E-01       2.99134E-01
-     3                    2.10458E-01      -5.78350E-01
-     4                   -3.05617E-01       4.65948E-01
-     5                    4.70184E-01      -2.86594E-01
-     6                   -2.85875E-01      -8.38436E-01
-6 0 *********** SCCC-met-arg
-     1                   -2.14506E-01       5.08442E-01
-     2                    1.44051E-01       3.49230E-01
-     3                   -1.81400E-02      -5.28486E-01
-     4                   -3.38072E-01       4.17722E-01
-     5                    3.21811E-01      -2.19762E-01
-     6                   -2.88684E-01      -7.61195E-01
-6 0 *********** SCCC-met-lys
-     1                   -2.26564E-01       5.06338E-01
-     2                    1.32927E-01       3.67585E-01
-     3                   -2.97057E-02      -5.08657E-01
-     4                   -3.36240E-01       4.11839E-01
-     5                    3.09527E-01      -2.13695E-01
-     6                   -2.84749E-01      -7.50768E-01
-6 0 *********** SCCC-met-pro
-     1                   -3.06216E+01       6.99962E+00
-     2                    2.52794E+01      -1.31802E+01
-     3                   -1.58023E+01       1.61761E+01
-     4                    7.90152E+00      -1.39296E+01
-     5                   -1.72751E+00       8.17312E+00
-     6                   -1.90027E-01       2.87699E+01
-6 0 *********** SCCC-phe-cys
-     1                    5.62736E-01       1.04786E+00
-     2                    1.20811E-01       3.63352E-01
-     3                   -3.34295E-02      -2.50754E-01
-     4                   -2.69925E-01       2.50906E-01
-     5                    1.41579E-01      -1.46389E-01
-     6                   -1.77888E-01      -3.57024E-01
-6 0 *********** SCCC-phe-met
-     1                    4.26193E-01       8.81392E-01
-     2                   -7.23208E-03       5.11026E-01
-     3                   -2.08569E-01      -2.20018E-01
-     4                   -3.38093E-01       2.68202E-01
-     5                    1.43968E-01      -1.53454E-01
-     6                   -1.92996E-01      -4.43327E-01
-6 0 *********** SCCC-phe-phe
-     1                    3.88862E-01       9.60538E-01
-     2                   -4.23310E-02       4.67080E-01
-     3                   -1.75250E-01      -2.36248E-01
-     4                   -3.30159E-01       2.76872E-01
-     5                    1.37983E-01      -1.50849E-01
-     6                   -1.93462E-01      -4.33610E-01
-6 0 *********** SCCC-phe-ile
-     1                    5.72607E-01       7.68745E-01
-     2                    4.88185E-02       5.80985E-01
-     3                   -2.31055E-01      -2.24889E-01
-     4                   -3.48304E-01       2.82660E-01
-     5                    1.50752E-01      -1.62104E-01
-     6                   -2.02885E-01      -5.00246E-01
-6 0 *********** SCCC-phe-leu
-     1                    3.91578E-01       9.45717E-01
-     2                   -1.15507E-01       5.22986E-01
-     3                   -2.51639E-01      -2.61998E-01
-     4                   -3.46071E-01       2.61080E-01
-     5                    1.65105E-01      -1.69832E-01
-     6                   -1.88196E-01      -4.73010E-01
-6 0 *********** SCCC-phe-val
-     1                    5.03556E-01       7.96803E-01
-     2                   -1.66325E-02       5.87650E-01
-     3                   -2.49792E-01      -2.37551E-01
-     4                   -3.53604E-01       2.82476E-01
-     5                    1.63603E-01      -1.72472E-01
-     6                   -2.01254E-01      -5.21849E-01
-6 0 *********** SCCC-phe-trp
-     1                    4.28126E-01       8.77309E-01
-     2                    4.87514E-02       4.53685E-01
-     3                   -1.37288E-01      -2.13143E-01
-     4                   -3.20095E-01       2.88101E-01
-     5                    1.32245E-01      -1.40251E-01
-     6                   -1.98661E-01      -4.22537E-01
-6 0 *********** SCCC-phe-tyr
-     1                    3.88218E-01       9.51717E-01
-     2                   -3.58923E-02       4.66211E-01
-     3                   -1.72971E-01      -2.32225E-01
-     4                   -3.30818E-01       2.79730E-01
-     5                    1.36602E-01      -1.49473E-01
-     6                   -1.94379E-01      -4.24751E-01
-6 0 *********** SCCC-phe-ala
-     1                    2.55458E-01       8.15015E-01
-     2                   -4.51587E-02       4.79954E-01
-     3                   -2.08805E-01      -2.03016E-01
-     4                   -3.33866E-01       2.81987E-01
-     5                    1.40177E-01      -1.41592E-01
-     6                   -1.93078E-01      -4.39787E-01
-6 0 *********** SCCC-phe-gly
-     1                   -3.86494E-01      -1.48424E+00
-     2                    3.24905E-01      -3.87422E-02
-     3                   -1.29073E-01      -3.58128E-01
-     4                   -1.08789E-01       1.40002E-01
-     5                    8.16376E-02      -1.18575E-01
-     6                   -1.10887E-01      -6.06428E-01
-6 0 *********** SCCC-phe-thr
-     1                    3.19424E-01       9.80432E-01
-     2                   -1.64358E-01       4.20044E-01
-     3                   -1.90102E-01      -3.55953E-01
-     4                   -2.84628E-01       2.16596E-01
-     5                    1.59156E-01      -1.61977E-01
-     6                   -1.76591E-01      -4.39485E-01
-6 0 *********** SCCC-phe-ser
-     1                    8.90027E-01       1.22895E+00
-     2                    9.14301E-02       3.29414E-01
-     3                    5.02864E-02      -4.50696E-01
-     4                   -1.65287E-01       2.31000E-01
-     5                    2.17641E-01      -1.62464E-01
-     6                   -1.74819E-01      -4.17520E-01
-6 0 *********** SCCC-phe-gln
-     1                    4.96136E-01       8.94718E-01
-     2                    1.14712E-01       4.62575E-01
-     3                   -1.22486E-01      -1.97607E-01
-     4                   -3.06351E-01       2.64405E-01
-     5                    1.32663E-01      -1.38198E-01
-     6                   -1.90748E-01      -3.96121E-01
-6 0 *********** SCCC-phe-asn
-     1                    3.71138E-01       1.03914E+00
-     2                    2.42518E-01       2.61000E-01
-     3                    7.98518E-02      -1.58115E-01
-     4                   -2.14977E-01       2.38309E-01
-     5                    1.37618E-01      -1.15462E-01
-     6                   -1.46034E-01      -2.43843E-01
-6 0 *********** SCCC-phe-glu
-     1                    5.52266E-01       9.69128E-01
-     2                    7.38434E-02       4.69791E-01
-     3                   -1.26632E-01      -2.34747E-01
-     4                   -3.04414E-01       2.59399E-01
-     5                    1.44178E-01      -1.50510E-01
-     6                   -1.89383E-01      -4.13418E-01
-6 0 *********** SCCC-phe-asp
-     1                    3.22985E-01       1.15989E+00
-     2                   -1.46185E-02       2.93775E-01
-     3                   -4.01305E-02      -2.40166E-01
-     4                   -2.90918E-01       2.58059E-01
-     5                    1.11870E-01      -1.48253E-01
-     6                   -1.63544E-01      -3.18868E-01
-6 0 *********** SCCC-phe-his
-     1                    6.55475E-01       1.14317E+00
-     2                    1.69105E-01       4.08599E-01
-     3                   -9.38497E-03      -2.41840E-01
-     4                   -2.15868E-01       2.20551E-01
-     5                    1.66436E-01      -1.33832E-01
-     6                   -1.56176E-01      -3.18403E-01
-6 0 *********** SCCC-phe-arg
-     1                    3.90077E-01       8.75619E-01
-     2                   -3.88447E-02       5.28799E-01
-     3                   -2.24470E-01      -2.18291E-01
-     4                   -3.38578E-01       2.73160E-01
-     5                    1.50688E-01      -1.54281E-01
-     6                   -1.91212E-01      -4.58614E-01
-6 0 *********** SCCC-phe-lys
-     1                    3.59006E-01       8.73322E-01
-     2                   -4.47749E-02       5.43684E-01
-     3                   -2.34643E-01      -2.07829E-01
-     4                   -3.41267E-01       2.66591E-01
-     5                    1.43842E-01      -1.53896E-01
-     6                   -1.90224E-01      -4.42073E-01
-6 0 *********** SCCC-phe-pro
-     1                   -1.42086E+01       1.77362E+00
-     2                    1.24527E+01      -6.76589E+00
-     3                   -7.32196E+00       7.04425E+00
-     4                    3.47537E+00      -6.70933E+00
-     5                   -7.01907E-01       3.63147E+00
-     6                   -2.79033E-01       1.33553E+01
-6 0 *********** SCCC-ile-cys
-     1                   -9.06482E-02       3.06526E-01
-     2                    4.73714E-01      -4.32743E-01
-     3                   -3.89692E-01      -1.97297E-01
-     4                    3.68788E-01       1.85061E-02
-     5                   -5.30473E-01      -5.35170E-02
-     6                    1.98534E-01       3.15889E-02
-6 0 *********** SCCC-ile-met
-     1                   -4.70288E-02       2.77782E-01
-     2                    2.56609E-01      -2.20614E-01
-     3                   -3.71185E-01      -1.03354E-01
-     4                    2.98581E-01       4.33961E-02
-     5                   -3.85196E-01      -1.53739E-03
-     6                    1.45764E-01       2.41653E-02
-6 0 *********** SCCC-ile-phe
-     1                   -6.95791E-02       3.09726E-01
-     2                    2.70410E-01      -2.49908E-01
-     3                   -3.55388E-01      -1.11042E-01
-     4                    3.06779E-01       5.00167E-02
-     5                   -3.99266E-01      -9.78447E-03
-     6                    1.53915E-01       2.60592E-02
-6 0 *********** SCCC-ile-ile
-     1                    1.67046E-02       2.01920E-01
-     2                    2.21628E-01      -2.00331E-01
-     3                   -4.25387E-01      -1.19355E-01
-     4                    2.95960E-01       2.49516E-02
-     5                   -3.98268E-01       7.03663E-03
-     6                    1.41153E-01       2.75675E-02
-6 0 *********** SCCC-ile-leu
-     1                   -4.69683E-02       2.95297E-01
-     2                    1.89376E-01      -2.05614E-01
-     3                   -3.69213E-01      -1.00382E-01
-     4                    2.96749E-01       5.43458E-02
-     5                   -3.74389E-01       4.98680E-03
-     6                    1.40244E-01       3.35776E-02
-6 0 *********** SCCC-ile-val
-     1                    6.77440E-04       2.25469E-01
-     2                    1.91904E-01      -1.74263E-01
-     3                   -4.11560E-01      -1.05900E-01
-     4                    2.95083E-01       2.91144E-02
-     5                   -3.89410E-01       5.43783E-03
-     6                    1.38324E-01       2.76631E-02
-6 0 *********** SCCC-ile-trp
-     1                   -6.34676E-02       2.86027E-01
-     2                    3.12959E-01      -2.62544E-01
-     3                   -3.69513E-01      -1.18723E-01
-     4                    3.16352E-01       3.78559E-02
-     5                   -4.16528E-01      -1.43969E-02
-     6                    1.59867E-01       3.23977E-02
-6 0 *********** SCCC-ile-tyr
-     1                   -6.97422E-02       3.08402E-01
-     2                    2.71268E-01      -2.48563E-01
-     3                   -3.55867E-01      -1.10027E-01
-     4                    3.07072E-01       4.98213E-02
-     5                   -3.98853E-01      -9.64549E-03
-     6                    1.54006E-01       1.82873E-02
-6 0 *********** SCCC-ile-ala
-     1                   -7.30355E-02       2.97628E-01
-     2                    2.03818E-01      -1.40547E-01
-     3                   -3.33907E-01      -5.53480E-02
-     4                    2.59665E-01       5.62984E-02
-     5                   -3.32511E-01       3.85827E-03
-     6                    1.22431E-01       3.24782E-02
-6 0 *********** SCCC-ile-gly
-     1                   -7.77069E-01      -4.78662E-01
-     2                    5.65410E-01       3.13515E-02
-     3                   -6.66011E-02      -2.14325E-01
-     4                   -5.93211E-03       5.93862E-02
-     5                    4.84755E-02      -6.40522E-02
-     6                   -5.03652E-02      -2.93044E-01
-6 0 *********** SCCC-ile-thr
-     1                   -4.62156E-02       3.09758E-01
-     2                    2.10482E-01      -2.30955E-01
-     3                   -3.43062E-01      -1.25088E-01
-     4                    2.57377E-01       5.71369E-02
-     5                   -3.92084E-01      -5.07925E-03
-     6                    1.32803E-01       2.78824E-02
-6 0 *********** SCCC-ile-ser
-     1                   -9.35681E-02       2.47429E-01
-     2                    5.61682E-01      -6.24156E-01
-     3                   -5.73157E-01      -3.60078E-01
-     4                    4.84501E-01      -3.23809E-02
-     5                   -7.93399E-01      -8.93653E-02
-     6                    2.45691E-01       1.19833E-02
-6 0 *********** SCCC-ile-gln
-     1                   -6.15355E-02       2.77919E-01
-     2                    3.77561E-01      -2.95386E-01
-     3                   -3.74191E-01      -1.33565E-01
-     4                    3.24465E-01       2.58384E-02
-     5                   -4.33676E-01      -2.08755E-02
-     6                    1.65280E-01       4.94663E-02
-6 0 *********** SCCC-ile-asn
-     1                   -1.71793E-01       3.57789E-01
-     2                    6.42507E-01      -4.15485E-01
-     3                   -3.14277E-01      -1.44138E-01
-     4                    3.65341E-01       7.27856E-03
-     5                   -4.92921E-01      -7.13500E-02
-     6                    2.00846E-01       5.69640E-02
-6 0 *********** SCCC-ile-glu
-     1                   -5.53419E-02       2.80598E-01
-     2                    3.71533E-01      -3.30905E-01
-     3                   -3.92671E-01      -1.61189E-01
-     4                    3.42084E-01       2.36931E-02
-     5                   -4.66633E-01      -2.51863E-02
-     6                    1.73998E-01       2.59762E-02
-6 0 *********** SCCC-ile-asp
-     1                   -1.28191E-01       3.73836E-01
-     2                    4.24434E-01      -3.79418E-01
-     3                   -2.98778E-01      -1.32485E-01
-     4                    3.11695E-01       5.45769E-02
-     5                   -4.35127E-01      -4.66159E-02
-     6                    1.77902E-01       4.77835E-02
-6 0 *********** SCCC-ile-his
-     1                   -1.01933E-01       3.07532E-01
-     2                    5.62819E-01      -4.55388E-01
-     3                   -3.94388E-01      -2.13715E-01
-     4                    3.87996E-01      -5.04240E-05
-     5                   -5.58396E-01      -6.36935E-02
-     6                    2.04482E-01       4.23809E-02
-6 0 *********** SCCC-ile-arg
-     1                   -5.15008E-02       2.82264E-01
-     2                    2.30327E-01      -1.84639E-01
-     3                   -3.66201E-01      -8.80618E-02
-     4                    2.94458E-01       4.57293E-02
-     5                   -3.69877E-01       2.03339E-03
-     6                    1.39599E-01       4.09605E-02
-6 0 *********** SCCC-ile-lys
-     1                   -5.65761E-02       2.86599E-01
-     2                    2.27566E-01      -1.58025E-01
-     3                   -3.53513E-01      -7.51403E-02
-     4                    2.77978E-01       4.72638E-02
-     5                   -3.55384E-01       2.91141E-03
-     6                    1.31825E-01       3.52149E-02
-6 0 *********** SCCC-ile-pro
-     1                   -2.90830E+01      -5.25163E-01
-     2                    1.73873E+01       6.84163E-02
-     3                    2.13198E-01       1.12906E-01
-     4                   -1.56796E+01      -1.79716E-01
-     5                    2.77503E+01       1.06571E-01
-     6                   -1.58066E+01      -5.23707E-02
-6 0 *********** SCCC-leu-cys
-     1                    1.82689E-01       6.61723E-01
-     2                    1.45335E-01      -3.83929E-01
-     3                   -1.63053E-01      -2.08538E-01
-     4                    8.34856E-02       2.60962E-02
-     5                   -2.53232E-01      -5.58680E-02
-     6                    5.45046E-02       6.94273E-02
-6 0 *********** SCCC-leu-met
-     1                    1.49410E-01       5.75606E-01
-     2                    6.91954E-02      -1.21745E-01
-     3                   -3.04426E-01      -9.01305E-02
-     4                    1.38974E-01       4.71152E-02
-     5                   -2.34761E-01      -3.05869E-03
-     6                    7.30624E-02       5.28832E-02
-6 0 *********** SCCC-leu-phe
-     1                    1.16985E-01       6.31897E-01
-     2                    5.30040E-02      -1.73279E-01
-     3                   -2.57166E-01      -1.00380E-01
-     4                    1.27192E-01       6.73332E-02
-     5                   -2.41746E-01      -1.42924E-02
-     6                    7.40644E-02       4.74807E-02
-6 0 *********** SCCC-leu-ile
-     1                    2.51741E-01       4.87632E-01
-     2                    5.93123E-02      -7.34831E-02
-     3                   -3.75411E-01      -1.10380E-01
-     4                    1.65097E-01       2.25079E-02
-     5                   -2.57908E-01       6.03095E-03
-     6                    8.19231E-02       3.48478E-02
-6 0 *********** SCCC-leu-leu
-     1                    1.33496E-01       6.13415E-01
-     2                   -6.58440E-03      -1.12905E-01
-     3                   -3.13647E-01      -8.65109E-02
-     4                    1.46109E-01       6.86339E-02
-     5                   -2.42828E-01       2.19112E-03
-     6                    7.61703E-02       5.58780E-02
-6 0 *********** SCCC-leu-val
-     1                    2.17695E-01       5.17836E-01
-     2                    2.72232E-02      -5.34491E-02
-     3                   -3.66078E-01      -9.13391E-02
-     4                    1.66183E-01       3.52496E-02
-     5                   -2.64789E-01       2.97273E-03
-     6                    8.32752E-02       3.05015E-02
-6 0 *********** SCCC-leu-trp
-     1                    1.48129E-01       5.88059E-01
-     2                    1.01082E-01      -1.78913E-01
-     3                   -2.58325E-01      -1.05970E-01
-     4                    1.25811E-01       4.84123E-02
-     5                   -2.41842E-01      -1.91537E-02
-     6                    7.31110E-02       4.73471E-02
-6 0 *********** SCCC-leu-tyr
-     1                    1.17435E-01       6.28308E-01
-     2                    5.56951E-02      -1.71437E-01
-     3                   -2.58090E-01      -9.82451E-02
-     4                    1.27061E-01       6.68122E-02
-     5                   -2.41126E-01      -1.43671E-02
-     6                    7.42543E-02       5.85918E-02
-6 0 *********** SCCC-leu-ala
-     1                    6.25619E-02       5.72521E-01
-     2                    6.39324E-02      -5.25259E-02
-     3                   -3.12947E-01      -2.70696E-02
-     4                    1.29353E-01       6.41332E-02
-     5                   -2.29307E-01      -2.65277E-04
-     6                    6.92854E-02       5.45214E-02
-6 0 *********** SCCC-leu-gly
-     1                   -5.07454E-01      -7.12336E-01
-     2                    6.21750E-01      -1.43399E-01
-     3                   -5.20535E-02      -2.12833E-01
-     4                    7.12664E-02       1.36647E-02
-     5                    5.97499E-02      -6.67030E-02
-     6                   -1.78196E-02      -2.40561E-01
-6 0 *********** SCCC-leu-thr
-     1                    9.60331E-02       6.50755E-01
-     2                    2.56458E-03      -1.64702E-01
-     3                   -2.70905E-01      -1.49122E-01
-     4                    1.32041E-01       9.33707E-02
-     5                   -2.95369E-01      -1.48786E-02
-     6                    8.31390E-02       7.03886E-03
-6 0 *********** SCCC-leu-ser
-     1                    3.32853E-01       7.31043E-01
-     2                   -1.29113E-02      -6.28811E-01
-     3                   -1.11877E-01      -3.96711E-01
-     4                    3.39903E-02       4.16725E-02
-     5                   -3.85526E-01      -1.25008E-01
-     6                    4.86841E-02      -3.76682E-03
-6 0 *********** SCCC-leu-gln
-     1                    1.71457E-01       5.75117E-01
-     2                    1.56209E-01      -2.06167E-01
-     3                   -2.50126E-01      -1.29722E-01
-     4                    1.21688E-01       2.16208E-02
-     5                   -2.30293E-01      -2.07333E-02
-     6                    6.35899E-02       6.98307E-02
-6 0 *********** SCCC-leu-asn
-     1                    3.58694E-02       6.95532E-01
-     2                    3.31508E-01      -4.07236E-01
-     3                   -6.80974E-02      -1.57478E-01
-     4                    5.93611E-02       4.16173E-03
-     5                   -1.98546E-01      -7.19475E-02
-     6                    3.75504E-02       1.10659E-01
-6 0 *********** SCCC-leu-glu
-     1                    1.97783E-01       6.05729E-01
-     2                    1.11591E-01      -2.46386E-01
-     3                   -2.40107E-01      -1.64984E-01
-     4                    1.24724E-01       2.80708E-02
-     5                   -2.47436E-01      -2.46564E-02
-     6                    6.46178E-02       5.35425E-02
-6 0 *********** SCCC-leu-asp
-     1                    2.18484E-02       7.58889E-01
-     2                    1.34036E-01      -3.72637E-01
-     3                   -1.11032E-01      -1.35427E-01
-     4                    6.24580E-02       8.13465E-02
-     5                   -2.23117E-01      -6.05562E-02
-     6                    6.38299E-02       7.99218E-02
-6 0 *********** SCCC-leu-his
-     1                    1.94226E-01       6.65303E-01
-     2                    2.07196E-01      -3.99651E-01
-     3                   -1.48655E-01      -2.47027E-01
-     4                    9.76349E-02      -6.06183E-03
-     5                   -2.43279E-01      -4.99361E-02
-     6                    3.71873E-02       8.17822E-02
-6 0 *********** SCCC-leu-arg
-     1                    1.31589E-01       5.77691E-01
-     2                    5.42293E-02      -8.45056E-02
-     3                   -3.13232E-01      -7.04597E-02
-     4                    1.47457E-01       5.25674E-02
-     5                   -2.35376E-01      -2.01349E-03
-     6                    7.53322E-02       5.25001E-02
-6 0 *********** SCCC-leu-lys
-     1                    1.08323E-01       5.75368E-01
-     2                    6.66998E-02      -5.76889E-02
-     3                   -3.16971E-01      -5.89524E-02
-     4                    1.45904E-01       5.32025E-02
-     5                   -2.36424E-01       1.66523E-03
-     6                    7.31761E-02       5.24056E-02
-6 0 *********** SCCC-leu-pro
-     1                   -2.95936E+01      -8.13497E+00
-     2                    2.54209E+01       1.34203E+01
-     3                   -1.50359E+01      -1.49607E+01
-     4                    7.74638E+00       1.35518E+01
-     5                   -1.72657E+00      -7.45364E+00
-     6                   -2.19544E-01      -2.85411E+01
-6 0 *********** SCCC-val-cys
-     1                    8.00832E-01       1.11313E+00
-     2                    2.17101E-01       3.95667E-01
-     3                   -1.05806E-01      -1.53294E-01
-     4                   -3.87639E-01       3.12485E-01
-     5                    2.41862E-02      -9.52883E-02
-     6                   -2.33532E-01      -3.11032E-01
-6 0 *********** SCCC-val-met
-     1                    6.82733E-01       1.01959E+00
-     2                    2.21384E-02       5.68410E-01
-     3                   -2.91292E-01      -2.10435E-03
-     4                   -3.93133E-01       3.31397E-01
-     5                   -1.52095E-02      -4.32610E-02
-     6                   -2.04752E-01      -2.75562E-01
-6 0 *********** SCCC-val-phe
-     1                    6.35410E-01       1.09440E+00
-     2                   -1.41673E-03       5.24116E-01
-     3                   -2.49341E-01      -2.12621E-02
-     4                   -3.98756E-01       3.46745E-01
-     5                   -1.73237E-02      -4.91361E-02
-     6                   -2.14567E-01      -2.73952E-01
-6 0 *********** SCCC-val-ile
-     1                    8.88508E-01       9.30617E-01
-     2                    6.05838E-02       6.18320E-01
-     3                   -3.17116E-01       4.67575E-02
-     4                   -3.83531E-01       3.31939E-01
-     5                   -6.79469E-02      -1.93742E-02
-     6                   -1.98734E-01      -2.68255E-01
-6 0 *********** SCCC-val-leu
-     1                    6.69095E-01       1.11535E+00
-     2                   -1.09749E-01       5.86002E-01
-     3                   -3.49277E-01      -1.11956E-02
-     4                   -4.02386E-01       3.18310E-01
-     5                   -7.25214E-03      -5.34410E-02
-     6                   -1.89001E-01      -2.69876E-01
-6 0 *********** SCCC-val-val
-     1                    8.21720E-01       9.74747E-01
-     2                   -1.34219E-02       6.27391E-01
-     3                   -3.33221E-01       5.18120E-02
-     4                   -3.83662E-01       3.18949E-01
-     5                   -6.53774E-02      -3.16696E-02
-     6                   -1.96307E-01      -2.63360E-01
-6 0 *********** SCCC-val-trp
-     1                    6.51842E-01       9.79381E-01
-     2                    9.07931E-02       4.74654E-01
-     3                   -1.99423E-01      -3.29161E-02
-     4                   -3.69585E-01       3.35195E-01
-     5                   -5.54390E-03      -4.75149E-02
-     6                   -2.12448E-01      -2.79979E-01
-6 0 *********** SCCC-val-tyr
-     1                    6.33199E-01       1.08315E+00
-     2                    5.78338E-03       5.21194E-01
-     3                   -2.45650E-01      -1.75165E-02
-     4                   -3.98129E-01       3.49843E-01
-     5                   -1.81537E-02      -4.72674E-02
-     6                   -2.15142E-01      -2.82477E-01
-6 0 *********** SCCC-val-ala
-     1                    4.60554E-01       9.27295E-01
-     2                   -2.12472E-02       5.12717E-01
-     3                   -2.72683E-01      -9.24481E-03
-     4                   -3.67425E-01       3.37906E-01
-     5                    5.93982E-03      -3.92029E-02
-     6                   -1.97185E-01      -2.83221E-01
-6 0 *********** SCCC-val-gly
-     1                   -4.86806E-01      -1.53153E+00
-     2                    3.94205E-01      -1.70152E-01
-     3                   -2.27152E-01      -2.17713E-01
-     4                   -7.88180E-03       1.17063E-01
-     5                    2.11058E-02      -3.41489E-02
-     6                   -4.65275E-02      -4.17365E-01
-6 0 *********** SCCC-val-thr
-     1                    5.29657E-01       1.12563E+00
-     2                   -2.05541E-01       4.11231E-01
-     3                   -2.92544E-01      -2.14031E-01
-     4                   -3.28553E-01       1.64674E-01
-     5                    4.90184E-02      -1.02758E-01
-     6                   -1.39771E-01      -2.51991E-01
-6 0 *********** SCCC-val-ser
-     1                    1.33215E+00       1.30633E+00
-     2                    2.34878E-01       2.72101E-01
-     3                   -1.11535E-02      -3.56899E-01
-     4                   -2.80237E-01       2.33424E-01
-     5                    6.08041E-02      -1.27302E-01
-     6                   -2.03272E-01      -3.21272E-01
-6 0 *********** SCCC-val-gln
-     1                    7.31603E-01       9.92853E-01
-     2                    1.80112E-01       5.13236E-01
-     3                   -1.92179E-01      -4.35785E-02
-     4                   -3.78467E-01       3.25224E-01
-     5                    2.32679E-03      -5.66945E-02
-     6                   -2.22093E-01      -2.99824E-01
-6 0 *********** SCCC-val-asn
-     1                    4.93846E-01       1.01398E+00
-     2                    3.98892E-01       2.91547E-01
-     3                    5.82251E-02      -2.30716E-01
-     4                   -3.64739E-01       2.98368E-01
-     5                    1.10884E-01      -1.48590E-01
-     6                   -2.46003E-01      -3.72811E-01
-6 0 *********** SCCC-val-glu
-     1                    8.24553E-01       1.09173E+00
-     2                    1.35240E-01       5.27544E-01
-     3                   -2.06300E-01      -5.27107E-02
-     4                   -3.87510E-01       3.21258E-01
-     5                   -1.06841E-02      -6.15764E-02
-     6                   -2.21645E-01      -2.89693E-01
-6 0 *********** SCCC-val-asp
-     1                    5.09520E-01       1.24510E+00
-     2                    1.02666E-01       4.07419E-01
-     3                   -9.87052E-02      -1.12490E-01
-     4                   -4.47943E-01       4.06738E-01
-     5                    2.26632E-02      -9.71246E-02
-     6                   -2.39450E-01      -3.45170E-01
-6 0 *********** SCCC-val-his
-     1                    9.63831E-01       1.23306E+00
-     2                    3.13947E-01       5.06482E-01
-     3                   -8.28701E-02      -1.66336E-01
-     4                   -3.70574E-01       3.04856E-01
-     5                    3.83417E-02      -9.80156E-02
-     6                   -2.40786E-01      -3.41551E-01
-6 0 *********** SCCC-val-arg
-     1                    6.46155E-01       1.02135E+00
-     2                   -1.80402E-02       5.83940E-01
-     3                   -3.03968E-01       1.06208E-02
-     4                   -3.81791E-01       3.33161E-01
-     5                   -8.70441E-03      -3.89505E-02
-     6                   -1.94363E-01      -2.73490E-01
-6 0 *********** SCCC-val-lys
-     1                    6.17618E-01       1.02630E+00
-     2                   -1.84483E-02       6.14428E-01
-     3                   -3.14126E-01       2.08371E-02
-     4                   -3.91659E-01       3.27774E-01
-     5                   -2.39671E-02      -4.27168E-02
-     6                   -2.00647E-01      -2.78894E-01
-6 0 *********** SCCC-val-pro
-     1                   -4.76439E+01      -2.71010E+00
-     2                    3.53401E+01      -7.48312E-01
-     3                   -1.67057E+01       4.63748E-02
-     4                   -4.31729E-01      -7.08512E-01
-     5                    1.23807E+01       9.40533E-02
-     6                   -8.50442E+00       2.38787E-01
-6 0 *********** SCCC-trp-cys
-     1                    3.37649E-01       9.09889E-01
-     2                    2.86174E-01       7.58962E-01
-     3                   -2.02931E-02      -5.34232E-01
-     4                   -4.46189E-01       5.70288E-01
-     5                    4.19880E-01      -3.04817E-01
-     6                   -3.56946E-01      -1.01318E+00
-6 0 *********** SCCC-trp-met
-     1                    2.47398E-01       7.62366E-01
-     2                    1.06479E-01       7.43559E-01
-     3                   -1.91251E-01      -4.34464E-01
-     4                   -4.56574E-01       4.57902E-01
-     5                    3.33909E-01      -2.75793E-01
-     6                   -3.09010E-01      -8.69081E-01
-6 0 *********** SCCC-trp-phe
-     1                    1.78922E-01       8.24870E-01
-     2                    8.47641E-02       7.50405E-01
-     3                   -1.68434E-01      -5.01025E-01
-     4                   -4.67714E-01       4.99484E-01
-     5                    3.72017E-01      -2.95722E-01
-     6                   -3.29404E-01      -9.49312E-01
-6 0 *********** SCCC-trp-ile
-     1                    4.47921E-01       6.79002E-01
-     2                    1.51899E-01       7.52962E-01
-     3                   -2.06371E-01      -3.56420E-01
-     4                   -4.36025E-01       4.26899E-01
-     5                    2.72879E-01      -2.42961E-01
-     6                   -2.91889E-01      -8.10199E-01
-6 0 *********** SCCC-trp-leu
-     1                    2.03976E-01       8.20070E-01
-     2                    2.80079E-03       7.65309E-01
-     3                   -2.44485E-01      -4.94975E-01
-     4                   -4.68023E-01       4.41083E-01
-     5                    3.69494E-01      -3.05596E-01
-     6                   -3.02606E-01      -9.26160E-01
-6 0 *********** SCCC-trp-val
-     1                    3.67124E-01       6.99197E-01
-     2                    8.36434E-02       7.57620E-01
-     3                   -2.31891E-01      -3.88297E-01
-     4                   -4.40733E-01       4.20966E-01
-     5                    2.99445E-01      -2.61174E-01
-     6                   -2.86252E-01      -8.42604E-01
-6 0 *********** SCCC-trp-trp
-     1                    2.30271E-01       7.50229E-01
-     2                    1.71560E-01       7.22312E-01
-     3                   -1.22583E-01      -4.55072E-01
-     4                   -4.50360E-01       5.11055E-01
-     5                    3.47353E-01      -2.70500E-01
-     6                   -3.31030E-01      -9.03172E-01
-6 0 *********** SCCC-trp-tyr
-     1                    1.78834E-01       8.16387E-01
-     2                    9.07623E-02       7.47537E-01
-     3                   -1.65156E-01      -4.95962E-01
-     4                   -4.67431E-01       5.02163E-01
-     5                    3.68875E-01      -2.92992E-01
-     6                   -3.30262E-01      -9.36530E-01
-6 0 *********** SCCC-trp-ala
-     1                    6.86380E-02       6.92189E-01
-     2                    5.63145E-02       6.91403E-01
-     3                   -1.90592E-01      -4.34094E-01
-     4                   -4.43969E-01       4.57393E-01
-     5                    3.35512E-01      -2.66348E-01
-     6                   -3.04003E-01      -8.68638E-01
-6 0 *********** SCCC-trp-gly
-     1                   -3.45354E-01      -1.54306E+00
-     2                    2.11460E-01      -5.44853E-02
-     3                   -1.36962E-01      -3.27616E-01
-     4                   -1.09838E-01       9.20244E-02
-     5                    2.45033E-02      -1.15751E-01
-     6                   -1.00027E-01      -5.58324E-01
-6 0 *********** SCCC-trp-thr
-     1                    8.99073E-02       8.26441E-01
-     2                   -2.52994E-02       7.09003E-01
-     3                   -1.90315E-01      -6.33005E-01
-     4                   -4.17490E-01       4.41903E-01
-     5                    4.18769E-01      -3.18521E-01
-     6                   -3.14079E-01      -9.67357E-01
-6 0 *********** SCCC-trp-ser
-     1                    7.42704E-01       1.12034E+00
-     2                    3.83798E-01       9.17963E-01
-     3                    6.60610E-02      -7.08740E-01
-     4                   -3.70109E-01       6.38153E-01
-     5                    5.59051E-01      -3.31966E-01
-     6                   -3.85606E-01      -1.18095E+00
-6 0 *********** SCCC-trp-gln
-     1                    3.10196E-01       7.76165E-01
-     2                    2.39625E-01       7.40437E-01
-     3                   -1.01625E-01      -4.18185E-01
-     4                   -4.43114E-01       5.02142E-01
-     5                    3.38783E-01      -2.62519E-01
-     6                   -3.27065E-01      -8.80261E-01
-6 0 *********** SCCC-trp-asn
-     1                    1.22021E-01       8.86028E-01
-     2                    3.80031E-01       6.55884E-01
-     3                    9.93551E-02      -4.81570E-01
-     4                   -3.95301E-01       5.80544E-01
-     5                    4.56302E-01      -2.86007E-01
-     6                   -3.32539E-01      -9.52488E-01
-6 0 *********** SCCC-trp-glu
-     1                    3.67498E-01       8.51136E-01
-     2                    2.12658E-01       7.78789E-01
-     3                   -1.14620E-01      -4.57853E-01
-     4                   -4.52338E-01       5.08623E-01
-     5                    3.58685E-01      -2.81119E-01
-     6                   -3.32412E-01      -9.23366E-01
-6 0 *********** SCCC-trp-asp
-     1                    3.25471E-02       9.79745E-01
-     2                    1.41385E-01       7.15914E-01
-     3                   -4.34295E-02      -6.35287E-01
-     4                   -4.81601E-01       5.85842E-01
-     5                    4.66118E-01      -3.51560E-01
-     6                   -3.64698E-01      -1.08730E+00
-6 0 *********** SCCC-trp-his
-     1                    5.04062E-01       1.05289E+00
-     2                    3.49783E-01       8.54838E-01
-     3                   -4.76426E-03      -4.41925E-01
-     4                   -4.22115E-01       5.66702E-01
-     5                    4.02071E-01      -2.74061E-01
-     6                   -3.44885E-01      -9.43163E-01
-6 0 *********** SCCC-trp-arg
-     1                    2.14940E-01       7.57486E-01
-     2                    7.02036E-02       7.47202E-01
-     3                   -2.09561E-01      -4.30390E-01
-     4                   -4.52958E-01       4.48647E-01
-     5                    3.33891E-01      -2.75377E-01
-     6                   -3.02099E-01      -8.70498E-01
-6 0 *********** SCCC-trp-lys
-     1                    1.87248E-01       7.57461E-01
-     2                    5.84439E-02       7.51977E-01
-     3                   -2.19657E-01      -4.13751E-01
-     4                   -4.51601E-01       4.36660E-01
-     5                    3.25226E-01      -2.71906E-01
-     6                   -2.96126E-01      -8.65398E-01
-6 0 *********** SCCC-trp-pro
-     1                    2.05089E+00      -2.11116E+00
-     2                   -1.06341E+00      -1.79907E+00
-     3                    1.23995E+00       1.13593E+00
-     4                   -8.47945E-01      -1.91831E+00
-     5                    9.63432E-03       8.20902E-01
-     6                   -1.86913E-01       2.76267E+00
-6 0 *********** SCCC-tyr-cys
-     1                    6.24987E-01       1.15600E+00
-     2                    1.38543E-01       2.05470E-01
-     3                   -1.60708E-01      -3.38185E-02
-     4                   -4.82787E-02       8.41805E-02
-     5                   -1.59545E-01      -4.12736E-02
-     6                   -1.53462E-02       1.26006E-02
-6 0 *********** SCCC-tyr-met
-     1                    5.27289E-01       9.88530E-01
-     2                   -2.70752E-02       3.27078E-01
-     3                   -2.98182E-01       1.90322E-03
-     4                   -1.37498E-01       8.07606E-02
-     5                   -1.33565E-01      -4.47601E-02
-     6                   -3.77703E-02      -3.85862E-02
-6 0 *********** SCCC-tyr-phe
-     1                    4.83602E-01       1.06812E+00
-     2                   -5.64058E-02       2.85156E-01
-     3                   -2.72616E-01      -1.59982E-02
-     4                   -1.23063E-01       8.96891E-02
-     5                   -1.45266E-01      -4.25057E-02
-     6                   -3.52482E-02      -2.43408E-02
-6 0 *********** SCCC-tyr-ile
-     1                    7.00681E-01       8.80187E-01
-     2                    7.79750E-03       3.90088E-01
-     3                   -3.00525E-01       8.72277E-03
-     4                   -1.63017E-01       8.88579E-02
-     5                   -1.16223E-01      -4.79997E-02
-     6                   -5.33477E-02      -7.81778E-02
-6 0 *********** SCCC-tyr-leu
-     1                    5.02019E-01       1.05572E+00
-     2                   -1.42403E-01       3.30564E-01
-     3                   -3.37974E-01      -3.32434E-02
-     4                   -1.42606E-01       6.44307E-02
-     5                   -1.16191E-01      -5.73138E-02
-     6                   -2.96851E-02      -4.27292E-02
-6 0 *********** SCCC-tyr-val
-     1                    6.36163E-01       9.09527E-01
-     2                   -6.19285E-02       3.89862E-01
-     3                   -3.18010E-01      -1.15151E-03
-     4                   -1.65628E-01       8.19066E-02
-     5                   -1.06425E-01      -5.63880E-02
-     6                   -4.90251E-02      -8.03480E-02
-6 0 *********** SCCC-tyr-trp
-     1                    5.23074E-01       9.84639E-01
-     2                    3.45286E-02       2.73716E-01
-     3                   -2.32869E-01       7.00200E-03
-     4                   -1.16097E-01       1.04172E-01
-     5                   -1.49185E-01      -3.19522E-02
-     6                   -4.26037E-02      -2.56455E-02
-6 0 *********** SCCC-tyr-tyr
-     1                    4.82991E-01       1.05925E+00
-     2                   -5.00905E-02       2.84085E-01
-     3                   -2.70095E-01      -1.20070E-02
-     4                   -1.23759E-01       9.25586E-02
-     5                   -1.46579E-01      -4.10850E-02
-     6                   -3.62205E-02      -1.91292E-02
-6 0 *********** SCCC-tyr-ala
-     1                    3.50972E-01       9.18529E-01
-     2                   -6.39874E-02       2.94071E-01
-     3                   -2.97026E-01       1.17327E-02
-     4                   -1.32511E-01       9.53654E-02
-     5                   -1.33880E-01      -3.48586E-02
-     6                   -3.89830E-02      -3.20247E-02
-6 0 *********** SCCC-tyr-gly
-     1                   -3.10423E-01      -1.44986E+00
-     2                    2.68664E-01      -1.23816E-01
-     3                   -1.40153E-01      -2.63547E-01
-     4                   -5.56126E-02       6.16195E-02
-     5                   -6.48660E-03      -7.50127E-02
-     6                   -6.30250E-02      -4.38229E-01
-6 0 *********** SCCC-tyr-thr
-     1                    4.22990E-01       1.07838E+00
-     2                   -1.91985E-01       2.51424E-01
-     3                   -2.65052E-01      -1.50556E-01
-     4                   -1.07905E-01       4.36114E-02
-     5                   -8.76546E-02      -5.99876E-02
-     6                   -3.78330E-02      -6.14384E-02
-6 0 *********** SCCC-tyr-ser
-     1                    9.87886E-01       1.36339E+00
-     2                    9.32898E-02       1.73190E-01
-     3                   -7.77915E-02      -1.89577E-01
-     4                    6.69395E-02       4.79750E-02
-     5                   -9.58565E-02      -3.99793E-02
-     6                    2.44360E-03       1.18981E-02
-6 0 *********** SCCC-tyr-gln
-     1                    5.78628E-01       9.99929E-01
-     2                    1.12167E-01       2.92817E-01
-     3                   -2.26094E-01       1.80037E-02
-     4                   -1.01705E-01       9.05918E-02
-     5                   -1.50426E-01      -3.30887E-02
-     6                   -3.61936E-02      -1.03155E-02
-6 0 *********** SCCC-tyr-asn
-     1                    3.64161E-01       1.12751E+00
-     2                    3.06439E-01       1.28891E-01
-     3                   -8.29484E-02       1.66061E-02
-     4                    1.93738E-02       1.02736E-01
-     5                   -1.68598E-01      -2.94224E-02
-     6                    1.33536E-02       6.09864E-02
-6 0 *********** SCCC-tyr-glu
-     1                    6.43778E-01       1.07914E+00
-     2                    6.68468E-02       2.98558E-01
-     3                   -2.30189E-01      -1.09329E-02
-     4                   -9.92603E-02       8.05593E-02
-     5                   -1.42769E-01      -4.23907E-02
-     6                   -3.25037E-02      -1.59568E-02
-6 0 *********** SCCC-tyr-asp
-     1                    3.53271E-01       1.25806E+00
-     2                    2.64172E-02       1.43050E-01
-     3                   -1.84971E-01      -4.59769E-02
-     4                   -5.52261E-02       9.99940E-02
-     5                   -1.93195E-01      -5.15819E-02
-     6                    1.08132E-03       2.32952E-02
-6 0 *********** SCCC-tyr-his
-     1                    7.03805E-01       1.25026E+00
-     2                    1.98988E-01       2.71874E-01
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-6 0 *********** SCCC-tyr-arg
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-6 0 *********** SCCC-tyr-lys
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-6 0 *********** SCCC-tyr-pro
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-6 0 *********** SCCC-ala-met
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-6 0 *********** SCCC-ala-val
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-6 0 *********** SCCC-ala-tyr
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-     6                   -2.45918E-02      -1.68238E-01
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-6 0 *********** SCCC-ala-arg
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-6 0 *********** SCCC-ala-lys
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-     6                    7.07238E-02      -2.52455E-02
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-6 0 *********** SCCC-gly-cys
+20
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+4 0 *********** SCCC-phe-leu
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+     2                   -1.45513E-01      -2.07186E-02
+     3                   -9.01374E-02      -9.11654E-02
+     4                   -2.56875E-02      -4.08861E-02
+4 0 *********** SCCC-phe-val
+     1                   -3.77876E-01       3.07980E-01
+     2                   -1.74240E-01      -3.92289E-02
+     3                   -7.45993E-02      -9.02785E-02
+     4                   -2.30187E-02      -3.49072E-02
+4 0 *********** SCCC-phe-trp
+     1                   -4.12306E-01       2.98390E-01
+     2                   -1.65326E-01      -7.91134E-02
+     3                   -5.53723E-02      -9.47400E-02
+     4                   -3.33398E-02      -3.58108E-02
+4 0 *********** SCCC-phe-tyr
+     1                   -3.97064E-01       2.58593E-01
+     2                   -1.52086E-01      -5.41079E-02
+     3                   -7.35758E-02      -9.43540E-02
+     4                   -3.15097E-02      -3.87731E-02
+4 0 *********** SCCC-phe-ala
+     1                   -3.36157E-01       1.77519E-01
+     2                   -1.17424E-01       9.69066E-03
+     3                   -1.01062E-01      -8.78362E-02
+     4                   -2.22926E-02      -4.51096E-02
+4 0 *********** SCCC-phe-gly
+     1                    6.01182E-01       3.73727E-01
+     2                    3.30566E-01       4.52419E-02
+     3                    1.00750E-01      -6.31009E-02
+     4                    3.63753E-04       3.44768E-02
+4 0 *********** SCCC-phe-thr
+     1                   -3.95492E-01       3.00352E-01
+     2                   -1.60716E-01      -8.77644E-02
+     3                   -4.19793E-02      -9.88401E-02
+     4                   -2.69269E-02      -3.01506E-02
+4 0 *********** SCCC-phe-ser
+     1                   -5.09102E-01       4.86450E-01
+     2                   -2.67160E-01      -2.00589E-01
+     3                    1.62078E-02      -1.17665E-01
+     4                   -6.48941E-02       1.30471E-02
+4 0 *********** SCCC-phe-gln
+     1                   -4.13035E-01       3.70012E-01
+     2                   -1.99598E-01      -9.56424E-02
+     3                   -4.25024E-02      -1.02604E-01
+     4                   -3.86357E-02      -2.84432E-02
+4 0 *********** SCCC-phe-asn
+     1                   -4.74125E-01       4.37822E-01
+     2                   -2.34663E-01      -1.77057E-01
+     3                    4.97599E-04      -1.14090E-01
+     4                   -5.52800E-02      -2.01378E-03
+4 0 *********** SCCC-phe-glu
+     1                   -4.28227E-01       3.85340E-01
+     2                   -2.11873E-01      -1.05524E-01
+     3                   -4.15752E-02      -1.04415E-01
+     4                   -4.19641E-02      -2.34032E-02
+4 0 *********** SCCC-phe-asp
+     1                   -4.43901E-01       4.61468E-01
+     2                   -2.41169E-01      -1.58233E-01
+     3                   -2.36848E-03      -1.19346E-01
+     4                   -6.11572E-02      -6.37633E-03
+4 0 *********** SCCC-phe-his
+     1                   -4.75995E-01       4.33527E-01
+     2                   -2.35847E-01      -1.59983E-01
+     3                   -5.89940E-03      -1.10557E-01
+     4                   -4.73175E-02      -7.16909E-03
+4 0 *********** SCCC-phe-arg
+     1                   -3.59730E-01       2.67583E-01
+     2                   -1.52185E-01      -2.40627E-02
+     3                   -8.10757E-02      -8.94407E-02
+     4                   -2.49723E-02      -4.03733E-02
+4 0 *********** SCCC-phe-lys
+     1                   -3.46674E-01       2.28404E-01
+     2                   -1.39061E-01      -1.64743E-03
+     3                   -9.34945E-02      -8.62849E-02
+     4                   -1.92633E-02      -4.11896E-02
+4 0 *********** SCCC-phe-pro
+     1                   -6.17241E-01       4.52603E-01
+     2                   -1.85757E-01      -3.00525E-01
+     3                    7.35871E-02      -1.20146E-01
+     4                   -4.20338E-02      -8.11095E-02
+4 0 *********** SCCC-ile-cys
+     1                   -6.04603E-01       6.22953E-01
+     2                   -1.07202E-01      -9.11979E-02
+     3                    1.80581E-01      -5.32300E-02
+     4                   -5.33906E-02       2.69991E-02
+4 0 *********** SCCC-ile-met
+     1                   -4.98356E-01       4.32072E-01
+     2                   -8.68054E-03      -1.44039E-02
+     3                    9.97463E-02      -3.66053E-02
+     4                   -2.99125E-02      -1.76010E-03
+4 0 *********** SCCC-ile-phe
+     1                   -5.36203E-01       4.14006E-01
+     2                   -8.15075E-03      -1.25844E-02
+     3                    1.12158E-01      -3.54614E-02
+     4                   -3.86935E-02      -3.72408E-03
+4 0 *********** SCCC-ile-ile
+     1                   -4.98343E-01       5.32806E-01
+     2                   -4.01467E-02      -3.69391E-02
+     3                    1.01120E-01      -5.31072E-02
+     4                   -2.39305E-02       1.25986E-02
+4 0 *********** SCCC-ile-leu
+     1                   -4.98957E-01       3.77555E-01
+     2                    1.41813E-02       5.96541E-03
+     3                    9.45394E-02      -4.12774E-02
+     4                   -3.13142E-02      -1.96469E-03
+4 0 *********** SCCC-ile-val
+     1                   -4.92613E-01       4.72043E-01
+     2                   -1.58054E-02      -2.05223E-02
+     3                    9.47257E-02      -4.57798E-02
+     4                   -2.58082E-02       6.16207E-03
+4 0 *********** SCCC-ile-trp
+     1                   -5.40919E-01       4.71089E-01
+     2                   -3.11140E-02      -3.60351E-02
+     3                    1.19081E-01      -3.23843E-02
+     4                   -3.76778E-02      -8.72224E-04
+4 0 *********** SCCC-ile-tyr
+     1                   -5.31300E-01       4.14938E-01
+     2                   -7.95744E-03      -1.20449E-02
+     3                    1.10947E-01      -3.60107E-02
+     4                   -3.79362E-02      -3.40210E-03
+4 0 *********** SCCC-ile-ala
+     1                   -4.53534E-01       3.02214E-01
+     2                    3.54264E-02       2.04753E-02
+     3                    8.37150E-02      -3.51964E-02
+     4                   -2.54678E-02      -6.69398E-03
+4 0 *********** SCCC-ile-gly
+     1                    8.95801E-01       4.66810E-01
+     2                    2.18402E-01       6.07274E-02
+     3                    2.19337E-01       1.09960E-01
+     4                    4.59913E-02       9.51908E-02
+4 0 *********** SCCC-ile-thr
+     1                   -4.97030E-01       4.69824E-01
+     2                   -4.67561E-02      -4.01289E-02
+     3                    1.16124E-01      -2.32173E-02
+     4                   -3.33238E-02      -6.74730E-04
+4 0 *********** SCCC-ile-ser
+     1                   -6.82521E-01       7.46737E-01
+     2                   -1.66838E-01      -1.58009E-01
+     3                    2.50198E-01      -7.33204E-02
+     4                   -7.21986E-02       7.43273E-02
+4 0 *********** SCCC-ile-gln
+     1                   -5.25896E-01       5.61891E-01
+     2                   -7.20761E-02      -6.01625E-02
+     3                    1.32414E-01      -4.25460E-02
+     4                   -3.51978E-02       8.25566E-03
+4 0 *********** SCCC-ile-asn
+     1                   -6.07023E-01       6.64836E-01
+     2                   -1.42383E-01      -1.14830E-01
+     3                    2.05263E-01      -5.70534E-02
+     4                   -5.57412E-02       4.15312E-02
+4 0 *********** SCCC-ile-glu
+     1                   -5.54083E-01       5.82928E-01
+     2                   -7.96853E-02      -6.47652E-02
+     3                    1.44558E-01      -5.23117E-02
+     4                   -3.98567E-02       1.57250E-02
+4 0 *********** SCCC-ile-asp
+     1                   -5.50756E-01       6.98214E-01
+     2                   -1.58363E-01      -1.20098E-01
+     3                    1.94070E-01      -5.54957E-02
+     4                   -4.63837E-02       3.30493E-02
+4 0 *********** SCCC-ile-his
+     1                   -6.22802E-01       6.58897E-01
+     2                   -1.17083E-01      -1.10923E-01
+     3                    1.87541E-01      -5.44786E-02
+     4                   -5.27283E-02       3.60895E-02
+4 0 *********** SCCC-ile-arg
+     1                   -4.68316E-01       4.20180E-01
+     2                   -1.60693E-03      -1.14180E-02
+     3                    9.02561E-02      -3.53904E-02
+     4                   -2.60790E-02      -1.83804E-03
+4 0 *********** SCCC-ile-lys
+     1                   -4.60625E-01       3.66307E-01
+     2                    2.28230E-02       6.88499E-03
+     3                    8.09885E-02      -3.86622E-02
+     4                   -2.37433E-02      -8.00729E-04
+4 0 *********** SCCC-ile-pro
+     1                   -9.11814E-01       7.56200E-01
+     2                   -1.68031E-01      -3.15787E-01
+     3                    3.77243E-01       6.35252E-02
+     4                   -1.52893E-01       6.08670E-02
+4 0 *********** SCCC-leu-cys
+     1                   -5.92878E-01       2.63423E-01
+     2                   -4.46107E-01       1.45946E-02
+     3                    8.85691E-02       1.25335E-01
+     4                    3.46958E-03      -3.44148E-02
+4 0 *********** SCCC-leu-met
+     1                   -5.04044E-01       1.18074E-01
+     2                   -2.75735E-01       1.37015E-01
+     3                    1.80417E-02       1.20871E-01
+     4                   -1.96858E-02      -6.73149E-02
+4 0 *********** SCCC-leu-phe
+     1                   -5.23790E-01       7.82255E-02
+     2                   -3.03285E-01       1.12738E-01
+     3                    2.60212E-02       1.47188E-01
+     4                   -9.12905E-03      -6.95404E-02
+4 0 *********** SCCC-leu-ile
+     1                   -5.22824E-01       2.10748E-01
+     2                   -3.07049E-01       1.41478E-01
+     3                    4.78934E-02       8.75128E-02
+     4                   -2.40663E-02      -6.14111E-02
+4 0 *********** SCCC-leu-leu
+     1                   -4.96301E-01       5.48648E-02
+     2                   -2.65529E-01       1.68077E-01
+     3                    2.10832E-02       1.38336E-01
+     4                   -1.97833E-02      -7.72021E-02
+4 0 *********** SCCC-leu-val
+     1                   -5.09257E-01       1.53623E-01
+     2                   -2.82467E-01       1.55153E-01
+     3                    3.36493E-02       1.03923E-01
+     4                   -2.47317E-02      -6.84244E-02
+4 0 *********** SCCC-leu-trp
+     1                   -5.36915E-01       1.41614E-01
+     2                   -3.16123E-01       8.21513E-02
+     3                    3.10676E-02       1.28035E-01
+     4                   -1.05901E-02      -5.87549E-02
+4 0 *********** SCCC-leu-tyr
+     1                   -5.20832E-01       8.15940E-02
+     2                   -3.00203E-01       1.16652E-01
+     3                    2.49572E-02       1.45017E-01
+     4                   -1.03220E-02      -6.96037E-02
+4 0 *********** SCCC-leu-ala
+     1                   -4.53690E-01       1.60448E-02
+     2                   -2.01402E-01       1.80136E-01
+     3                   -6.40669E-03       1.38012E-01
+     4                   -2.27126E-02      -6.80365E-02
+4 0 *********** SCCC-leu-gly
+     1                    5.13032E-01       5.43657E-01
+     2                    4.85228E-01      -2.44057E-01
+     3                    6.72842E-02       1.86750E-01
+     4                   -1.00748E-02      -3.90944E-02
+4 0 *********** SCCC-leu-thr
+     1                   -5.11060E-01       1.84664E-01
+     2                   -2.91864E-01       4.05042E-02
+     3                    5.02939E-03       1.09568E-01
+     4                   -5.49041E-03      -4.27811E-02
+4 0 *********** SCCC-leu-ser
+     1                   -6.55966E-01       3.49434E-01
+     2                   -5.56569E-01      -4.24392E-02
+     3                    1.67513E-01       1.18900E-01
+     4                    1.08718E-02       3.65601E-03
+4 0 *********** SCCC-leu-gln
+     1                   -5.39982E-01       2.45285E-01
+     2                   -3.44086E-01       6.50880E-02
+     3                    4.03263E-02       1.00921E-01
+     4                   -1.28837E-02      -4.48029E-02
+4 0 *********** SCCC-leu-asn
+     1                   -6.07636E-01       3.30162E-01
+     2                   -4.72874E-01      -5.25555E-02
+     3                    1.03963E-01       1.19980E-01
+     4                    5.25450E-03      -4.88500E-03
+4 0 *********** SCCC-leu-glu
+     1                   -5.58718E-01       2.42544E-01
+     2                   -3.81869E-01       6.88831E-02
+     3                    6.30436E-02       1.09829E-01
+     4                   -9.56560E-03      -4.83048E-02
+4 0 *********** SCCC-leu-asp
+     1                   -5.76809E-01       3.97867E-01
+     2                   -4.25845E-01      -4.30068E-02
+     3                    7.14207E-02       8.60899E-02
+     4                   -5.73144E-03       1.54473E-03
+4 0 *********** SCCC-leu-his
+     1                   -6.10042E-01       2.93401E-01
+     2                   -4.60094E-01       7.29031E-03
+     3                    1.05630E-01       1.06369E-01
+     4                    2.94319E-03      -2.77707E-02
+4 0 *********** SCCC-leu-arg
+     1                   -4.84492E-01       1.24026E-01
+     2                   -2.41674E-01       1.50040E-01
+     3                    7.75272E-03       1.12210E-01
+     4                   -2.47593E-02      -6.27088E-02
+4 0 *********** SCCC-leu-lys
+     1                   -4.71699E-01       6.92459E-02
+     2                   -2.22373E-01       1.85162E-01
+     3                    8.73867E-03       1.19745E-01
+     4                   -2.71969E-02      -7.09850E-02
+4 0 *********** SCCC-leu-pro
+     1                   -7.44731E-01       2.85611E-01
+     2                   -5.87121E-01      -2.89125E-01
+     3                    1.11616E-01       2.21559E-01
+     4                   -2.15154E-02       3.19252E-02
+4 0 *********** SCCC-val-cys
+     1                   -6.37671E-01       4.29531E-01
+     2                   -3.54652E-01      -9.45011E-02
+     3                    1.30803E-01       5.39195E-02
+     4                    1.68066E-02      -5.89187E-03
+4 0 *********** SCCC-val-met
+     1                   -5.19785E-01       2.30211E-01
+     2                   -2.02858E-01       5.02491E-02
+     3                    3.89614E-02       5.37683E-02
+     4                    1.11168E-02      -3.69718E-02
+4 0 *********** SCCC-val-phe
+     1                   -5.44730E-01       2.00795E-01
+     2                   -2.15635E-01       3.21726E-02
+     3                    4.76527E-02       7.31636E-02
+     4                    1.53060E-02      -4.12280E-02
+4 0 *********** SCCC-val-ile
+     1                   -5.37729E-01       3.36320E-01
+     2                   -2.39123E-01       3.72545E-02
+     3                    6.13247E-02       2.26126E-02
+     4                    6.42153E-03      -2.79011E-02
+4 0 *********** SCCC-val-leu
+     1                   -5.08982E-01       1.69477E-01
+     2                   -1.85919E-01       8.01706E-02
+     3                    3.52565E-02       6.27795E-02
+     4                    1.04221E-02      -4.18706E-02
+4 0 *********** SCCC-val-val
+     1                   -5.22276E-01       2.71776E-01
+     2                   -2.11599E-01       5.73754E-02
+     3                    4.72046E-02       3.69249E-02
+     4                    6.29363E-03      -3.41850E-02
+4 0 *********** SCCC-val-trp
+     1                   -5.61184E-01       2.64153E-01
+     2                   -2.34313E-01      -3.03607E-04
+     3                    5.74963E-02       6.30770E-02
+     4                    1.37481E-02      -3.39654E-02
+4 0 *********** SCCC-val-tyr
+     1                   -5.41140E-01       2.02967E-01
+     2                   -2.14128E-01       3.53404E-02
+     3                    4.65146E-02       7.12986E-02
+     4                    1.48945E-02      -4.10807E-02
+4 0 *********** SCCC-val-ala
+     1                   -4.63528E-01       1.08009E-01
+     2                   -1.37427E-01       1.04421E-01
+     3                    1.47077E-02       6.60091E-02
+     4                    1.01403E-02      -3.82779E-02
+4 0 *********** SCCC-val-gly
+     1                    7.80222E-01       5.62809E-01
+     2                    4.98015E-01      -5.06927E-02
+     3                    1.96403E-01       1.85531E-01
+     4                    5.49617E-02       3.22318E-02
+4 0 *********** SCCC-val-thr
+     1                   -5.36024E-01       2.87204E-01
+     2                   -2.23081E-01      -2.57248E-02
+     3                    4.58625E-02       5.62526E-02
+     4                    1.49919E-02      -2.83341E-02
+4 0 *********** SCCC-val-ser
+     1                   -7.36521E-01       5.92936E-01
+     2                   -4.71167E-01      -2.09715E-01
+     3                    2.46981E-01       3.63319E-02
+     4                    2.49886E-03       7.07794E-02
+4 0 *********** SCCC-val-gln
+     1                   -5.67291E-01       3.71453E-01
+     2                   -2.74806E-01      -2.75425E-02
+     3                    7.39046E-02       4.04525E-02
+     4                    1.46551E-02      -2.27218E-02
+4 0 *********** SCCC-val-asn
+     1                   -6.64590E-01       5.01935E-01
+     2                   -3.89259E-01      -1.62453E-01
+     3                    1.66000E-01       5.45842E-02
+     4                    9.89117E-03       2.04990E-02
+4 0 *********** SCCC-val-glu
+     1                   -5.89071E-01       3.85900E-01
+     2                   -3.02715E-01      -3.38776E-02
+     3                    9.27025E-02       4.14834E-02
+     4                    1.51151E-02      -2.06967E-02
+4 0 *********** SCCC-val-asp
+     1                   -6.27245E-01       5.48540E-01
+     2                   -3.72164E-01      -1.46947E-01
+     3                    1.39515E-01       2.80768E-02
+     4                    1.64719E-02       1.88088E-02
+4 0 *********** SCCC-val-his
+     1                   -6.59237E-01       4.70083E-01
+     2                   -3.71977E-01      -1.13978E-01
+     3                    1.50304E-01       3.90954E-02
+     4                    1.44891E-02       8.97853E-03
+4 0 *********** SCCC-val-arg
+     1                   -4.97016E-01       2.25840E-01
+     2                   -1.78561E-01       6.55208E-02
+     3                    2.88421E-02       4.79617E-02
+     4                    7.81065E-03      -3.59868E-02
+4 0 *********** SCCC-val-lys
+     1                   -4.80377E-01       1.69852E-01
+     2                   -1.56685E-01       9.80185E-02
+     3                    2.38504E-02       5.07570E-02
+     4                    5.44637E-03      -3.75260E-02
+4 0 *********** SCCC-val-pro
+     1                   -9.65053E-01       6.96480E-01
+     2                   -4.20317E-01      -5.55247E-01
+     3                    3.34534E-01       1.03603E-01
+     4                   -1.90510E-01       1.26764E-01
+4 0 *********** SCCC-trp-cys
+     1                   -2.78524E-01       4.85646E-01
+     2                    6.41275E-02      -2.16323E-01
+     3                    3.18075E-02      -2.93624E-02
+     4                   -2.22648E-02       7.05087E-03
+4 0 *********** SCCC-trp-met
+     1                   -2.30591E-01       4.06685E-01
+     2                    3.77207E-02      -1.78384E-01
+     3                    1.43886E-02      -4.18351E-02
+     4                   -1.23092E-02       4.18442E-03
+4 0 *********** SCCC-trp-phe
+     1                   -2.60440E-01       4.03440E-01
+     2                    5.68400E-02      -1.80060E-01
+     3                    1.15195E-02      -3.96156E-02
+     4                   -1.25504E-02       3.13314E-03
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+4 0 *********** SCCC-trp-val
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+4 0 *********** SCCC-tyr-val
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      2                    0.00000E+00       0.00000E+00
      3                    0.00000E+00       0.00000E+00
      4                    0.00000E+00       0.00000E+00
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      2                    0.00000E+00       0.00000E+00
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      4                    0.00000E+00       0.00000E+00
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      4                    0.00000E+00       0.00000E+00
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      4                    0.00000E+00       0.00000E+00
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      2                    0.00000E+00       0.00000E+00
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      4                    0.00000E+00       0.00000E+00
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      4                    0.00000E+00       0.00000E+00
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      2                    0.00000E+00       0.00000E+00
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      4                    0.00000E+00       0.00000E+00
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      2                    0.00000E+00       0.00000E+00
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      4                    0.00000E+00       0.00000E+00
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      4                    0.00000E+00       0.00000E+00
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      2                    0.00000E+00       0.00000E+00
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      4                    0.00000E+00       0.00000E+00
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      2                    0.00000E+00       0.00000E+00
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      4                    0.00000E+00       0.00000E+00
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      2                    0.00000E+00       0.00000E+00
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      4                    0.00000E+00       0.00000E+00
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      1                    0.00000E+00       0.00000E+00
      2                    0.00000E+00       0.00000E+00
      3                    0.00000E+00       0.00000E+00
      4                    0.00000E+00       0.00000E+00
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      1                    0.00000E+00       0.00000E+00
      2                    0.00000E+00       0.00000E+00
      3                    0.00000E+00       0.00000E+00
      4                    0.00000E+00       0.00000E+00
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-6 0 *********** SCCC-gly-glu
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      1                    0.00000E+00       0.00000E+00
      2                    0.00000E+00       0.00000E+00
      3                    0.00000E+00       0.00000E+00
      4                    0.00000E+00       0.00000E+00
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      1                    0.00000E+00       0.00000E+00
      2                    0.00000E+00       0.00000E+00
      3                    0.00000E+00       0.00000E+00
      4                    0.00000E+00       0.00000E+00
-     5                    0.00000E+00       0.00000E+00
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-6 0 *********** SCCC-gly-his
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-6 0 *********** SCCC-gly-arg
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-6 0 *********** SCCC-gly-lys
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-6 0 *********** SCCC-gly-pro
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-6 0 *********** SCCC-thr-ile
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-6 0 *********** SCCC-thr-val
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-     4                    5.38263E-02       7.88580E-02
-     5                   -2.01244E-01      -1.06450E-01
-     6                    3.67810E-02      -1.98634E-02
-6 0 *********** SCCC-gln-gln
-     1                    5.67770E-01       7.16574E-01
-     2                    1.50798E-01       2.45099E-03
-     3                   -1.64339E-01      -5.00639E-03
-     4                    1.63129E-02       9.22049E-02
-     5                   -1.42578E-01      -2.16609E-02
-     6                    2.00936E-02       3.52049E-02
-6 0 *********** SCCC-gln-asn
-     1                    4.62889E-01       8.68838E-01
-     2                    3.11602E-01      -2.06151E-01
-     3                    3.61334E-02      -5.29737E-02
-     4                   -1.11575E-02       1.01190E-01
-     5                   -9.44999E-02      -5.65185E-02
-     6                    3.78825E-03       6.85606E-02
-6 0 *********** SCCC-gln-glu
-     1                    6.09398E-01       7.52307E-01
-     2                    1.07718E-01      -2.77827E-02
-     3                   -1.52611E-01      -4.61129E-02
-     4                    3.19422E-02       9.27534E-02
-     5                   -1.47599E-01      -2.55141E-02
-     6                    2.67408E-02       2.14595E-02
-6 0 *********** SCCC-gln-asp
-     1                    3.97986E-01       9.69397E-01
-     2                    5.71165E-02      -1.68059E-01
-     3                   -2.55939E-02      -3.65483E-02
-     4                   -3.84171E-02       1.82735E-01
-     5                   -1.69647E-01      -6.00285E-02
-     6                    1.51944E-02       2.41515E-02
-6 0 *********** SCCC-gln-his
-     1                    6.88039E-01       8.30782E-01
-     2                    2.41703E-01      -1.64020E-01
-     3                   -3.34982E-02      -1.27367E-01
-     4                    5.09587E-02       6.00642E-02
-     5                   -9.87080E-02      -4.28469E-02
-     6                    1.53293E-02       5.48758E-02
-6 0 *********** SCCC-gln-arg
-     1                    4.76559E-01       7.32603E-01
-     2                    1.32051E-02       1.26312E-01
-     3                   -2.47640E-01       4.30225E-02
-     4                    2.92951E-02       1.08682E-01
-     5                   -1.69216E-01      -1.01814E-02
-     6                    2.00014E-02       1.54620E-02
-6 0 *********** SCCC-gln-lys
-     1                    4.47638E-01       7.37720E-01
-     2                    1.93114E-02       1.55042E-01
-     3                   -2.60444E-01       5.62681E-02
-     4                    2.06389E-02       1.10199E-01
-     5                   -1.72985E-01      -5.46247E-03
-     6                    1.69432E-02       2.26239E-02
-6 0 *********** SCCC-gln-pro
-     1                   -4.27841E+01       9.97581E+00
-     2                    3.50155E+01      -1.92289E+01
-     3                   -2.18771E+01       2.26068E+01
-     4                    1.12115E+01      -1.93011E+01
-     5                   -2.67923E+00       1.13642E+01
-     6                   -1.44351E-01       4.14659E+01
-6 0 *********** SCCC-asn-cys
-     1                    7.57387E-01       1.17372E+00
-     2                    2.08398E-01       3.61800E-01
-     3                   -1.28940E-01      -1.34420E-01
-     4                   -3.78568E-01       2.55784E-01
-     5                    1.27969E-02      -9.23544E-02
-     6                   -2.14845E-01      -2.48316E-01
-6 0 *********** SCCC-asn-met
-     1                    6.58423E-01       1.08695E+00
-     2                   -1.01501E-02       5.41949E-01
-     3                   -3.24950E-01      -6.13778E-03
-     4                   -3.78494E-01       2.75292E-01
-     5                   -2.17686E-02      -4.45267E-02
-     6                   -1.80203E-01      -2.28603E-01
-6 0 *********** SCCC-asn-phe
-     1                    6.04183E-01       1.15616E+00
-     2                   -2.22415E-02       4.88891E-01
-     3                   -2.74865E-01      -1.35301E-02
-     4                   -3.89501E-01       2.94722E-01
-     5                   -2.66922E-02      -4.88006E-02
-     6                   -1.93140E-01      -2.14603E-01
-6 0 *********** SCCC-asn-ile
-     1                    8.68767E-01       1.00859E+00
-     2                    1.08194E-02       5.96323E-01
-     3                   -3.55379E-01       2.69439E-02
-     4                   -3.65665E-01       2.69668E-01
-     5                   -6.80051E-02      -2.87496E-02
-     6                   -1.69257E-01      -2.23131E-01
-6 0 *********** SCCC-asn-leu
-     1                    6.39806E-01       1.18521E+00
-     2                   -1.47182E-01       5.47256E-01
-     3                   -3.79392E-01      -2.05691E-02
-     4                   -3.87483E-01       2.62638E-01
-     5                   -9.68320E-03      -5.49221E-02
-     6                   -1.63309E-01      -2.17459E-01
-6 0 *********** SCCC-asn-val
-     1                    8.01419E-01       1.05188E+00
-     2                   -6.25009E-02       6.01031E-01
-     3                   -3.69780E-01       3.37962E-02
-     4                   -3.66816E-01       2.58004E-01
-     5                   -6.44692E-02      -4.02186E-02
-     6                   -1.67954E-01      -2.15854E-01
-6 0 *********** SCCC-asn-trp
-     1                    6.29497E-01       1.04140E+00
-     2                    7.64047E-02       4.51765E-01
-     3                   -2.25870E-01      -1.59904E-02
-     4                   -3.62734E-01       2.90501E-01
-     5                   -2.33286E-02      -4.19931E-02
-     6                   -1.96059E-01      -2.15681E-01
-6 0 *********** SCCC-asn-tyr
-     1                    6.03020E-01       1.14475E+00
-     2                   -1.42640E-02       4.87177E-01
-     3                   -2.71612E-01      -8.62896E-03
-     4                   -3.89546E-01       2.98438E-01
-     5                   -2.81881E-02      -4.66818E-02
-     6                   -1.94007E-01      -2.18886E-01
-6 0 *********** SCCC-asn-ala
-     1                    4.44178E-01       9.82931E-01
-     2                   -3.99901E-02       4.87516E-01
-     3                   -3.01729E-01       1.18280E-03
-     4                   -3.58125E-01       2.98468E-01
-     5                   -1.25165E-02      -3.03695E-02
-     6                   -1.78807E-01      -2.23879E-01
-6 0 *********** SCCC-asn-gly
-     1                   -4.09165E-01      -1.51631E+00
-     2                    4.37973E-01      -1.76964E-01
-     3                   -2.26521E-01      -1.86394E-01
-     4                    2.98630E-02       1.18900E-01
-     5                    3.27733E-03      -2.59213E-03
-     6                   -1.39487E-02      -3.69516E-01
-6 0 *********** SCCC-asn-thr
-     1                    4.96208E-01       1.18979E+00
-     2                   -2.28681E-01       3.61901E-01
-     3                   -2.94898E-01      -2.11223E-01
-     4                   -3.14997E-01       1.24589E-01
-     5                    3.17801E-02      -9.16300E-02
-     6                   -1.27034E-01      -1.86999E-01
-6 0 *********** SCCC-asn-ser
-     1                    1.23481E+00       1.37669E+00
-     2                    1.99543E-01       1.94487E-01
-     3                   -1.48591E-02      -3.48656E-01
-     4                   -2.78271E-01       1.86041E-01
-     5                    5.08018E-02      -1.38951E-01
-     6                   -1.77798E-01      -2.50169E-01
-6 0 *********** SCCC-asn-gln
-     1                    7.05576E-01       1.05754E+00
-     2                    1.58314E-01       4.94734E-01
-     3                   -2.25017E-01      -3.59773E-02
-     4                   -3.65323E-01       2.70171E-01
-     5                   -9.78863E-03      -5.55620E-02
-     6                   -2.00555E-01      -2.36492E-01
-6 0 *********** SCCC-asn-asn
-     1                    4.56341E-01       1.06248E+00
-     2                    4.15620E-01       2.75930E-01
-     3                    3.50941E-02      -1.79722E-01
-     4                   -3.60820E-01       2.53045E-01
-     5                    8.30759E-02      -1.28723E-01
-     6                   -2.35606E-01      -2.85719E-01
-6 0 *********** SCCC-asn-glu
-     1                    7.87120E-01       1.15846E+00
-     2                    1.06329E-01       4.95932E-01
-     3                   -2.35554E-01      -5.44747E-02
-     4                   -3.71067E-01       2.59159E-01
-     5                   -1.40937E-02      -6.53582E-02
-     6                   -1.96601E-01      -2.27803E-01
-6 0 *********** SCCC-asn-asp
-     1                    4.57735E-01       1.29630E+00
-     2                    1.08738E-01       3.62424E-01
-     3                   -1.16064E-01      -7.77284E-02
-     4                   -4.46510E-01       3.50590E-01
-     5                    1.34213E-02      -9.38743E-02
-     6                   -2.18759E-01      -2.57333E-01
-6 0 *********** SCCC-asn-his
-     1                    8.95034E-01       1.28940E+00
-     2                    2.81060E-01       4.57974E-01
-     3                   -1.06631E-01      -1.77331E-01
-     4                   -3.43081E-01       2.33512E-01
-     5                    4.07713E-02      -1.01495E-01
-     6                   -2.10261E-01      -2.74472E-01
-6 0 *********** SCCC-asn-arg
-     1                    6.23023E-01       1.08801E+00
-     2                   -5.19791E-02       5.56089E-01
-     3                   -3.36815E-01       6.89070E-03
-     4                   -3.67225E-01       2.81556E-01
-     5                   -1.55243E-02      -3.76958E-02
-     6                   -1.69889E-01      -2.21766E-01
-6 0 *********** SCCC-asn-lys
-     1                    5.95443E-01       1.09271E+00
-     2                   -5.50234E-02       5.88178E-01
-     3                   -3.48887E-01       1.39484E-02
-     4                   -3.76230E-01       2.72531E-01
-     5                   -2.99277E-02      -4.43221E-02
-     6                   -1.74704E-01      -2.29840E-01
-6 0 *********** SCCC-asn-pro
-     1                   -4.36021E+01       9.31235E+00
-     2                    3.61388E+01      -2.08332E+01
-     3                   -2.29444E+01       2.28950E+01
-     4                    1.11539E+01      -2.03052E+01
-     5                   -2.99632E+00       1.12710E+01
-     6                   -1.81921E-01       4.34059E+01
-6 0 *********** SCCC-glu-cys
-     1                    3.33512E-01       4.66991E-01
-     2                    1.59731E-01      -4.01375E-01
-     3                   -3.44602E-02      -1.51384E-01
-     4                    5.19689E-03       6.91636E-02
-     5                   -1.38117E-01      -6.87922E-02
-     6                    2.46165E-02       2.36173E-02
-6 0 *********** SCCC-glu-met
-     1                    2.56991E-01       4.21078E-01
-     2                    4.76280E-02      -1.53929E-01
-     3                   -1.55020E-01      -6.06431E-02
-     4                    6.80921E-02       8.66971E-02
-     5                   -1.32350E-01      -1.54234E-02
-     6                    3.03586E-02       1.75688E-02
-6 0 *********** SCCC-glu-phe
-     1                    2.35017E-01       4.69454E-01
-     2                    3.87623E-02      -1.96182E-01
-     3                   -1.12899E-01      -6.76006E-02
-     4                    5.66148E-02       1.06752E-01
-     5                   -1.36615E-01      -2.78645E-02
-     6                    3.59205E-02       1.53178E-02
-6 0 *********** SCCC-glu-ile
-     1                    3.39594E-01       3.25064E-01
-     2                    3.06237E-02      -1.22277E-01
-     3                   -2.24279E-01      -8.99189E-02
-     4                    9.20531E-02       5.77965E-02
-     5                   -1.54817E-01      -2.89931E-03
-     6                    3.39350E-02       5.44686E-03
-6 0 *********** SCCC-glu-leu
-     1                    2.34542E-01       4.50329E-01
-     2                   -2.42988E-02      -1.42929E-01
-     3                   -1.56639E-01      -5.72378E-02
-     4                    8.04432E-02       1.06976E-01
-     5                   -1.41417E-01      -1.31820E-02
-     6                    3.37294E-02       7.81027E-03
-6 0 *********** SCCC-glu-val
-     1                    3.04441E-01       3.57569E-01
-     2                   -1.82237E-03      -9.72650E-02
-     3                   -2.13031E-01      -7.56021E-02
-     4                    9.67684E-02       6.88332E-02
-     5                   -1.59675E-01      -5.53540E-03
-     6                    3.78832E-02      -2.20207E-03
-6 0 *********** SCCC-glu-trp
-     1                    2.66542E-01       4.32477E-01
-     2                    8.08095E-02      -2.06363E-01
-     3                   -1.16454E-01      -7.70560E-02
-     4                    5.41125E-02       8.82847E-02
-     5                   -1.35835E-01      -3.01160E-02
-     6                    3.47368E-02       1.85433E-02
-6 0 *********** SCCC-glu-tyr
-     1                    2.35221E-01       4.67152E-01
-     2                    4.04274E-02      -1.94587E-01
-     3                   -1.13486E-01      -6.62534E-02
-     4                    5.69888E-02       1.06227E-01
-     5                   -1.36087E-01      -2.76945E-02
-     6                    3.58774E-02       1.27312E-02
-6 0 *********** SCCC-glu-ala
-     1                    1.69035E-01       4.42803E-01
-     2                    2.89655E-02      -7.52938E-02
-     3                   -1.63365E-01      -7.44405E-03
-     4                    6.54211E-02       1.00646E-01
-     5                   -1.29408E-01      -1.14088E-02
-     6                    2.27846E-02       1.60999E-02
-6 0 *********** SCCC-glu-gly
-     1                   -8.22924E-01      -6.34724E-01
-     2                    6.76612E-01      -9.84566E-02
-     3                   -1.68396E-01      -1.15440E-01
-     4                    2.46173E-01      -4.77953E-02
-     5                   -1.51223E-01      -1.97809E-02
-     6                    1.04465E-01      -1.11350E-01
-6 0 *********** SCCC-glu-thr
-     1                    2.09783E-01       4.78479E-01
-     2                   -3.90372E-03      -1.78651E-01
-     3                   -1.45133E-01      -1.04531E-01
-     4                    4.69095E-02       1.37830E-01
-     5                   -1.87970E-01      -3.53152E-02
-     6                    4.61696E-02      -4.02489E-02
-6 0 *********** SCCC-glu-ser
-     1                    4.98899E-01       4.37018E-01
-     2                    6.44045E-02      -6.41362E-01
-     3                    6.21033E-03      -3.17047E-01
-     4                   -4.79588E-02       5.38711E-02
-     5                   -2.56969E-01      -1.43913E-01
-     6                    1.99031E-02      -3.10343E-02
-6 0 *********** SCCC-glu-gln
-     1                    2.97195E-01       4.17592E-01
-     2                    1.41035E-01      -2.37389E-01
-     3                   -1.12095E-01      -9.31183E-02
-     4                    4.31058E-02       6.44466E-02
-     5                   -1.25040E-01      -3.15769E-02
-     6                    2.50882E-02       2.66721E-02
-6 0 *********** SCCC-glu-asn
-     1                    2.29189E-01       5.21923E-01
-     2                    3.46864E-01      -3.90701E-01
-     3                    2.45942E-02      -1.02180E-01
-     4                   -1.74140E-02       3.97879E-02
-     5                   -7.74177E-02      -6.87613E-02
-     6                    2.36128E-04       8.19054E-02
-6 0 *********** SCCC-glu-glu
-     1                    3.24613E-01       4.28595E-01
-     2                    1.08077E-01      -2.77879E-01
-     3                   -1.00919E-01      -1.23536E-01
-     4                    4.50556E-02       6.94494E-02
-     5                   -1.39812E-01      -3.87442E-02
-     6                    2.94975E-02       2.38997E-02
-6 0 *********** SCCC-glu-asp
-     1                    1.92328E-01       5.62603E-01
-     2                    1.54220E-01      -3.59290E-01
-     3                   -5.51252E-03      -8.00701E-02
-     4                   -1.02797E-02       1.10605E-01
-     5                   -1.12974E-01      -6.69321E-02
-     6                    2.21348E-02       4.10611E-02
-6 0 *********** SCCC-glu-his
-     1                    3.61271E-01       4.62013E-01
-     2                    2.39313E-01      -4.17066E-01
-     3                   -2.69128E-02      -1.78088E-01
-     4                    6.86302E-03       3.31232E-02
-     5                   -1.27321E-01      -6.85221E-02
-     6                    5.82074E-03       4.29599E-02
-6 0 *********** SCCC-glu-arg
-     1                    2.36243E-01       4.27868E-01
-     2                    3.00951E-02      -1.15300E-01
-     3                   -1.61246E-01      -4.69868E-02
-     4                    7.99735E-02       8.78959E-02
-     5                   -1.35201E-01      -1.49564E-02
-     6                    2.89505E-02       1.16463E-02
-6 0 *********** SCCC-glu-lys
-     1                    2.14334E-01       4.32615E-01
-     2                    3.99828E-02      -8.56384E-02
-     3                   -1.68950E-01      -3.51767E-02
-     4                    7.57784E-02       8.95872E-02
-     5                   -1.33896E-01      -9.75700E-03
-     6                    2.75828E-02       1.12341E-02
-6 0 *********** SCCC-glu-pro
-     1                   -6.03395E+01       1.53246E+01
-     2                    4.89956E+01      -2.73422E+01
-     3                   -3.13918E+01       3.21252E+01
-     4                    1.58801E+01      -2.73551E+01
-     5                   -4.12205E+00       1.60651E+01
-     6                   -1.48054E-01       5.94634E+01
-6 0 *********** SCCC-asp-cys
-     1                    1.01398E-01       1.01843E+00
-     2                    2.96713E-01       7.77802E-01
-     3                   -4.55789E-02      -6.04555E-01
-     4                   -4.81945E-01       5.47073E-01
-     5                    4.96561E-01      -3.47182E-01
-     6                   -3.68281E-01      -1.03058E+00
-6 0 *********** SCCC-asp-met
-     1                    8.64902E-02       8.97343E-01
-     2                    6.60725E-02       7.60140E-01
-     3                   -2.33228E-01      -5.34709E-01
-     4                   -4.78839E-01       4.19404E-01
-     5                    3.94621E-01      -3.16580E-01
-     6                   -3.12523E-01      -9.24131E-01
-6 0 *********** SCCC-asp-phe
-     1                   -6.78943E-03       9.44651E-01
-     2                    6.92742E-02       7.51693E-01
-     3                   -1.95415E-01      -5.85413E-01
-     4                   -5.01166E-01       4.72714E-01
-     5                    4.34243E-01      -3.37999E-01
-     6                   -3.38153E-01      -9.88144E-01
-6 0 *********** SCCC-asp-ile
-     1                    3.12614E-01       8.47119E-01
-     2                    7.40958E-02       7.84262E-01
-     3                   -2.59309E-01      -4.76651E-01
-     4                   -4.56980E-01       3.78389E-01
-     5                    3.40993E-01      -2.96626E-01
-     6                   -2.88272E-01      -8.56722E-01
-6 0 *********** SCCC-asp-leu
-     1                    3.55098E-02       9.60300E-01
-     2                   -3.88031E-02       7.51152E-01
-     3                   -2.69089E-01      -6.01118E-01
-     4                   -4.89976E-01       4.13485E-01
-     5                    4.25671E-01      -3.39868E-01
-     6                   -3.11910E-01      -9.66482E-01
-6 0 *********** SCCC-asp-val
-     1                    2.29753E-01       8.63296E-01
-     2                    1.01385E-02       7.76378E-01
-     3                   -2.79216E-01      -5.06076E-01
-     4                   -4.63388E-01       3.78804E-01
-     5                    3.67536E-01      -3.11700E-01
-     6                   -2.86511E-01      -8.93944E-01
-6 0 *********** SCCC-asp-trp
-     1                    5.69106E-02       8.67403E-01
-     2                    1.59223E-01       7.45429E-01
-     3                   -1.58954E-01      -5.29807E-01
-     4                   -4.84359E-01       4.83913E-01
-     5                    4.06436E-01      -3.10669E-01
-     6                   -3.40126E-01      -9.54656E-01
-6 0 *********** SCCC-asp-tyr
-     1                   -5.10236E-03       9.35541E-01
-     2                    7.58840E-02       7.50839E-01
-     3                   -1.93921E-01      -5.79236E-01
-     4                   -5.01772E-01       4.74580E-01
-     5                    4.31052E-01      -3.35790E-01
-     6                   -3.38679E-01      -9.86093E-01
-6 0 *********** SCCC-asp-ala
-     1                   -8.08351E-02       7.94725E-01
-     2                    3.70684E-02       7.02856E-01
-     3                   -2.29891E-01      -5.20819E-01
-     4                   -4.73518E-01       4.32160E-01
-     5                    3.84946E-01      -2.99467E-01
-     6                   -3.12142E-01      -9.09367E-01
-6 0 *********** SCCC-asp-gly
-     1                   -1.65198E-01      -1.51943E+00
-     2                    3.27189E-01       1.89363E-02
-     3                   -8.58367E-02      -3.34181E-01
-     4                   -9.91970E-02       1.41845E-01
-     5                    7.61626E-02      -9.77067E-02
-     6                   -8.86111E-02      -6.11984E-01
-6 0 *********** SCCC-asp-thr
-     1                   -1.12033E-01       9.35801E-01
-     2                   -3.89147E-02       6.61969E-01
-     3                   -1.48782E-01      -7.27168E-01
-     4                   -4.32844E-01       4.58700E-01
-     5                    4.62044E-01      -3.32022E-01
-     6                   -3.43672E-01      -1.01887E+00
-6 0 *********** SCCC-asp-ser
-     1                    3.81392E-01       1.24313E+00
-     2                    3.41849E-01       8.26265E-01
-     3                    9.29866E-02      -8.18342E-01
-     4                   -4.20737E-01       6.50498E-01
-     5                    6.27310E-01      -3.96091E-01
-     6                   -3.96315E-01      -1.24023E+00
-6 0 *********** SCCC-asp-gln
-     1                    1.32284E-01       9.00285E-01
-     2                    2.14708E-01       7.79347E-01
-     3                   -1.48803E-01      -5.02366E-01
-     4                   -4.65926E-01       4.63513E-01
-     5                    4.03169E-01      -3.03228E-01
-     6                   -3.29913E-01      -9.20420E-01
-6 0 *********** SCCC-asp-asn
-     1                   -1.31518E-01       9.31468E-01
-     2                    4.59779E-01       7.46661E-01
-     3                    5.92646E-02      -5.21946E-01
-     4                   -4.53030E-01       5.87231E-01
-     5                    5.37192E-01      -3.17063E-01
-     6                   -3.68526E-01      -1.00485E+00
-6 0 *********** SCCC-asp-glu
-     1                    1.70171E-01       9.85753E-01
-     2                    1.80671E-01       7.94937E-01
-     3                   -1.48722E-01      -5.49940E-01
-     4                   -4.72931E-01       4.71782E-01
-     5                    4.29471E-01      -3.23801E-01
-     6                   -3.35350E-01      -9.57310E-01
-6 0 *********** SCCC-asp-asp
-     1                   -2.45680E-01       1.04072E+00
-     2                    2.09688E-01       7.42404E-01
-     3                   -5.74763E-02      -7.04516E-01
-     4                   -5.51587E-01       5.89004E-01
-     5                    5.69082E-01      -4.13143E-01
-     6                   -3.89834E-01      -1.15660E+00
-6 0 *********** SCCC-asp-his
-     1                    2.28403E-01       1.15853E+00
-     2                    3.19682E-01       8.47017E-01
-     3                   -2.47299E-02      -5.51595E-01
-     4                   -4.27205E-01       5.27373E-01
-     5                    4.85977E-01      -3.12781E-01
-     6                   -3.44694E-01      -9.72863E-01
-6 0 *********** SCCC-asp-arg
-     1                    5.81290E-02       8.90656E-01
-     2                    2.63559E-02       7.57680E-01
-     3                   -2.49384E-01      -5.31822E-01
-     4                   -4.75607E-01       4.15715E-01
-     5                    3.92803E-01      -3.12919E-01
-     6                   -3.06376E-01      -9.03384E-01
-6 0 *********** SCCC-asp-lys
-     1                    3.45183E-02       8.88160E-01
-     2                    1.04661E-02       7.67404E-01
-     3                   -2.62443E-01      -5.18705E-01
-     4                   -4.73298E-01       4.01501E-01
-     5                    3.84520E-01      -3.11496E-01
-     6                   -2.99554E-01      -9.04348E-01
-6 0 *********** SCCC-asp-pro
-     1                   -5.87032E+01       1.37268E+01
-     2                    4.84918E+01      -2.75769E+01
-     3                   -3.14348E+01       3.13599E+01
-     4                    1.56551E+01      -2.75889E+01
-     5                   -3.90336E+00       1.57657E+01
-     6                   -2.15304E-01       5.73576E+01
-6 0 *********** SCCC-his-cys
-     1                    4.26129E-01       1.05254E+00
-     2                    1.06591E-01       5.80282E-02
-     3                   -9.69817E-02      -1.30659E-01
-     4                   -1.57220E-02       5.58248E-02
-     5                   -1.00912E-01      -4.78612E-02
-     6                   -1.55872E-02       1.15355E-02
-6 0 *********** SCCC-his-met
-     1                    3.90240E-01       9.14229E-01
-     2                   -4.39902E-02       2.16123E-01
-     3                   -2.36615E-01      -8.17604E-02
-     4                   -1.03937E-01       7.07957E-02
-     5                   -8.79604E-02      -4.01881E-02
-     6                   -4.45437E-02      -4.22953E-02
-6 0 *********** SCCC-his-phe
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-     2                   -6.26647E-02       1.68303E-01
-     3                   -2.05466E-01      -9.04311E-02
-     4                   -9.42496E-02       8.27885E-02
-     5                   -1.01060E-01      -3.88787E-02
-     6                   -4.23188E-02      -2.61596E-02
-6 0 *********** SCCC-his-ile
-     1                    5.51948E-01       8.15879E-01
-     2                   -3.24603E-02       2.75203E-01
-     3                   -2.48522E-01      -9.63950E-02
-     4                   -1.22515E-01       6.59116E-02
-     5                   -6.14312E-02      -5.14852E-02
-     6                   -5.38528E-02      -9.07396E-02
-6 0 *********** SCCC-his-leu
-     1                    3.66037E-01       9.69061E-01
-     2                   -1.41041E-01       2.07952E-01
-     3                   -2.58212E-01      -1.05945E-01
-     4                   -1.08600E-01       7.56909E-02
-     5                   -8.50347E-02      -3.86772E-02
-     6                   -4.62328E-02      -4.63988E-02
-6 0 *********** SCCC-his-val
-     1                    4.99194E-01       8.44327E-01
-     2                   -8.87063E-02       2.78190E-01
-     3                   -2.59519E-01      -9.28997E-02
-     4                   -1.28532E-01       7.26125E-02
-     5                   -6.13436E-02      -5.18005E-02
-     6                   -5.56577E-02      -8.97205E-02
-6 0 *********** SCCC-his-trp
-     1                    3.84661E-01       9.17199E-01
-     2                    1.15855E-02       1.71292E-01
-     3                   -1.84602E-01      -7.41864E-02
-     4                   -9.07639E-02       8.09113E-02
-     5                   -9.56377E-02      -3.98505E-02
-     6                   -4.26114E-02      -3.02919E-02
-6 0 *********** SCCC-his-tyr
-     1                    3.42967E-01       9.77574E-01
-     2                   -5.78579E-02       1.69299E-01
-     3                   -2.05359E-01      -8.69298E-02
-     4                   -9.55979E-02       8.36455E-02
-     5                   -1.01229E-01      -3.89276E-02
-     6                   -4.23963E-02      -2.67324E-02
-6 0 *********** SCCC-his-ala
-     1                    2.53050E-01       8.64863E-01
-     2                   -7.16073E-02       2.20693E-01
-     3                   -2.54647E-01      -4.72402E-02
-     4                   -1.18961E-01       8.84736E-02
-     5                   -9.61349E-02      -3.48066E-02
-     6                   -4.62511E-02      -4.54801E-02
-6 0 *********** SCCC-his-gly
-     1                   -2.66886E-01      -1.24960E+00
-     2                    3.78467E-01      -8.13890E-02
-     3                   -9.73528E-02      -2.68074E-01
-     4                   -3.27788E-02       5.12697E-02
-     5                   -4.43474E-03      -7.16114E-02
-     6                   -5.29240E-02      -4.11709E-01
-6 0 *********** SCCC-his-thr
-     1                    3.03006E-01       9.96978E-01
-     2                   -1.71501E-01       1.47903E-01
-     3                   -1.80822E-01      -1.91221E-01
-     4                   -9.22776E-02       7.26861E-02
-     5                   -7.27722E-02      -4.24418E-02
-     6                   -5.89019E-02      -6.61935E-02
-6 0 *********** SCCC-his-ser
-     1                    6.53637E-01       1.19984E+00
-     2                    1.66168E-02      -6.22641E-02
-     3                   -1.08329E-02      -3.02487E-01
-     4                    6.24382E-02       4.28881E-02
-     5                   -9.14373E-02      -4.65228E-02
-     6                   -1.92292E-02       3.36503E-03
-6 0 *********** SCCC-his-gln
-     1                    4.19198E-01       9.21543E-01
-     2                    7.86171E-02       1.75810E-01
-     3                   -1.74106E-01      -7.84628E-02
-     4                   -6.65013E-02       6.09945E-02
-     5                   -9.00536E-02      -4.05240E-02
-     6                   -3.41653E-02      -2.03566E-02
-6 0 *********** SCCC-his-asn
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-     2                    2.84094E-01       3.14468E-02
-     3                   -4.46043E-02      -4.81519E-02
-     4                    2.98118E-02       6.87913E-02
-     5                   -1.09795E-01      -4.08500E-02
-     6                    1.34180E-02       5.75471E-02
-6 0 *********** SCCC-his-glu
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-     2                    3.64251E-02       1.54663E-01
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-     5                   -8.55417E-02      -4.25759E-02
-     6                   -3.42847E-02      -2.46142E-02
-6 0 *********** SCCC-his-asp
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-     2                    4.09709E-02       1.62176E-02
-     3                   -1.09297E-01      -1.00603E-01
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-     5                   -1.44374E-01      -5.18442E-02
-     6                   -4.40291E-03       2.88404E-02
-6 0 *********** SCCC-his-his
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-     2                    1.54484E-01       7.75369E-02
-     3                   -6.69497E-02      -1.52702E-01
-     4                    4.25305E-02       4.50278E-02
-     5                   -7.72572E-02      -3.42156E-02
-     6                   -4.13087E-03       2.05909E-02
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-     2                   -7.58621E-02       2.35845E-01
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-     5                   -8.24854E-02      -3.84730E-02
-     6                   -4.56445E-02      -4.91189E-02
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-     2                   -7.88277E-02       2.55694E-01
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-     5                   -8.53364E-02      -3.89155E-02
-     6                   -4.83454E-02      -5.72482E-02
-6 0 *********** SCCC-his-pro
-     1                   -5.46443E+00      -1.47564E+00
-     2                    6.52671E+00       7.04314E-02
-     3                   -4.97142E+00      -3.16609E-01
-     4                    5.19594E+00      -3.65501E-03
-     5                   -4.84378E+00      -8.14439E-02
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-6 0 *********** SCCC-arg-cys
-     1                   -2.25457E-01       5.67972E-01
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-     5                    4.61470E-01      -3.01303E-01
-     6                   -3.16685E-01      -8.88472E-01
-6 0 *********** SCCC-arg-met
-     1                   -1.24118E-01       5.29801E-01
-     2                    1.28743E-01       3.16688E-01
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-     6                   -2.77398E-01      -7.12452E-01
-6 0 *********** SCCC-arg-phe
-     1                   -1.84054E-01       5.68944E-01
-     2                    1.40271E-01       2.85097E-01
-     3                    1.67048E-02      -5.15989E-01
-     4                   -3.44075E-01       4.19413E-01
-     5                    3.35360E-01      -2.30276E-01
-     6                   -2.82041E-01      -7.19142E-01
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-     2                    1.01262E-01       3.43326E-01
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-     6                   -2.74514E-01      -7.42689E-01
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-     1                   -1.40090E-01       5.67735E-01
-     2                    5.82977E-02       2.83795E-01
-     3                   -2.77983E-02      -5.16684E-01
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-     6                   -2.74806E-01      -7.01813E-01
-6 0 *********** SCCC-arg-val
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-     2                    6.06540E-02       3.41011E-01
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-     6                   -2.71571E-01      -7.32951E-01
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-     1                   -1.53752E-01       5.26041E-01
-     2                    1.89677E-01       3.11777E-01
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-     6                   -2.85561E-01      -7.59638E-01
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-     1                   -1.82462E-01       5.65355E-01
-     2                    1.42110E-01       2.87551E-01
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-     6                   -2.82126E-01      -7.35547E-01
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-     1                   -1.74358E-01       5.22331E-01
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-     6                   -2.58222E-01      -6.38771E-01
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-     2                    5.31762E-01       1.58568E-01
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-     6                   -2.79170E-02      -4.53229E-01
-6 0 *********** SCCC-arg-thr
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-     2                    1.80705E-01       1.97709E-01
-     3                    1.92015E-02      -6.10719E-01
-     4                   -2.95412E-01       3.84344E-01
-     5                    3.47854E-01      -2.18423E-01
-     6                   -2.89281E-01      -7.72021E-01
-6 0 *********** SCCC-lys-phe
-     1                   -4.68655E-01       2.79610E-01
-     2                    2.25775E-01       2.07030E-01
-     3                    4.06352E-02      -6.42198E-01
-     4                   -3.29870E-01       4.23752E-01
-     5                    3.95701E-01      -2.49825E-01
-     6                   -3.11593E-01      -8.46987E-01
-6 0 *********** SCCC-lys-ile
-     1                   -2.47983E-01       2.83280E-01
-     2                    9.54783E-02       1.69539E-01
-     3                   -3.72299E-03      -5.99401E-01
-     4                   -2.67261E-01       3.46269E-01
-     5                    2.93146E-01      -1.95308E-01
-     6                   -2.69224E-01      -6.94742E-01
-6 0 *********** SCCC-lys-leu
-     1                   -4.06469E-01       2.86851E-01
-     2                    1.45336E-01       1.98590E-01
-     3                   -1.83581E-03      -6.37613E-01
-     4                   -3.15501E-01       4.01855E-01
-     5                    3.59173E-01      -2.23985E-01
-     6                   -3.03819E-01      -7.92088E-01
-6 0 *********** SCCC-lys-val
-     1                   -2.78646E-01       2.80852E-01
-     2                    8.58492E-02       1.87851E-01
-     3                   -1.75277E-02      -5.92547E-01
-     4                   -2.85639E-01       3.63589E-01
-     5                    3.08732E-01      -2.05794E-01
-     6                   -2.72583E-01      -7.25760E-01
-6 0 *********** SCCC-lys-trp
-     1                   -4.33202E-01       2.74302E-01
-     2                    2.37621E-01       1.98114E-01
-     3                    4.97520E-02      -6.23541E-01
-     4                   -3.13508E-01       4.05198E-01
-     5                    3.84083E-01      -2.44089E-01
-     6                   -2.98660E-01      -8.13969E-01
-6 0 *********** SCCC-lys-tyr
-     1                   -4.66366E-01       2.78189E-01
-     2                    2.25655E-01       2.08088E-01
-     3                    3.91325E-02      -6.40535E-01
-     4                   -3.28849E-01       4.22309E-01
-     5                    3.94782E-01      -2.48695E-01
-     6                   -3.11008E-01      -8.30544E-01
-6 0 *********** SCCC-lys-ala
-     1                   -4.23171E-01       2.43232E-01
-     2                    1.63525E-01       2.59023E-01
-     3                   -2.95240E-02      -5.69759E-01
-     4                   -2.99258E-01       3.84530E-01
-     5                    3.37869E-01      -2.03933E-01
-     6                   -2.85762E-01      -7.66860E-01
-6 0 *********** SCCC-lys-gly
-     1                   -2.61171E-01      -5.08968E-01
-     2                    6.39254E-01       2.38609E-01
-     3                   -1.22228E-03      -1.85240E-01
-     4                    3.65466E-02       1.17449E-01
-     5                    3.58733E-02      -3.59188E-02
-     6                   -5.65221E-03      -3.72145E-01
-6 0 *********** SCCC-lys-thr
-     1                   -4.60898E-01       2.91872E-01
-     2                    1.82050E-01       1.90419E-01
-     3                    6.37789E-02      -6.39614E-01
-     4                   -3.37333E-01       4.33803E-01
-     5                    3.60259E-01      -2.56430E-01
-     6                   -3.14000E-01      -8.55935E-01
-6 0 *********** SCCC-lys-ser
-     1                   -5.60991E-01       3.64126E-01
-     2                    3.39685E-01       3.15454E-02
-     3                    2.13973E-01      -9.20063E-01
-     4                   -4.38578E-01       5.22642E-01
-     5                    5.07183E-01      -3.96482E-01
-     6                   -3.98286E-01      -1.09478E+00
-6 0 *********** SCCC-lys-gln
-     1                   -4.23898E-01       2.82983E-01
-     2                    2.70250E-01       1.81391E-01
-     3                    7.92010E-02      -6.15073E-01
-     4                   -2.90111E-01       3.90694E-01
-     5                    3.77395E-01      -2.37630E-01
-     6                   -2.87336E-01      -7.78800E-01
-6 0 *********** SCCC-lys-asn
-     1                   -6.85236E-01       2.74181E-01
-     2                    5.37122E-01       2.25619E-01
-     3                    2.08574E-01      -6.16476E-01
-     4                   -3.23743E-01       4.75809E-01
-     5                    5.29305E-01      -2.97807E-01
-     6                   -3.13426E-01      -9.02178E-01
-6 0 *********** SCCC-lys-glu
-     1                   -4.33894E-01       3.05107E-01
-     2                    2.62490E-01       1.51528E-01
-     3                    9.64930E-02      -6.52116E-01
-     4                   -3.10245E-01       4.08217E-01
-     5                    3.92892E-01      -2.57230E-01
-     6                   -2.99949E-01      -7.94285E-01
-6 0 *********** SCCC-lys-asp
-     1                   -7.29156E-01       2.57351E-01
-     2                    4.51858E-01       2.59511E-01
-     3                    1.41673E-01      -7.51786E-01
-     4                   -3.99817E-01       5.34306E-01
-     5                    5.66692E-01      -3.27218E-01
-     6                   -3.87000E-01      -1.04673E+00
-6 0 *********** SCCC-lys-his
-     1                   -5.33792E-01       3.39798E-01
-     2                    3.93177E-01       1.11429E-01
-     3                    2.02530E-01      -6.68503E-01
-     4                   -3.07473E-01       4.32888E-01
-     5                    4.43312E-01      -2.83785E-01
-     6                   -3.05073E-01      -8.43564E-01
-6 0 *********** SCCC-lys-arg
-     1                   -3.86581E-01       2.72758E-01
-     2                    1.58151E-01       2.15924E-01
-     3                   -2.21757E-03      -5.95358E-01
-     4                   -2.94550E-01       3.82756E-01
-     5                    3.43477E-01      -2.08764E-01
-     6                   -2.87826E-01      -7.55516E-01
-6 0 *********** SCCC-lys-lys
-     1                   -3.92038E-01       2.64193E-01
-     2                    1.56184E-01       2.35412E-01
-     3                   -7.34176E-03      -5.72639E-01
-     4                   -2.91507E-01       3.81741E-01
-     5                    3.31098E-01      -2.05458E-01
-     6                   -2.80892E-01      -7.51249E-01
-6 0 *********** SCCC-lys-pro
-     1                   -2.91173E+01       7.01501E+00
-     2                    2.44183E+01      -1.28436E+01
-     3                   -1.52367E+01       1.52397E+01
-     4                    7.35246E+00      -1.35950E+01
-     5                   -2.07135E+00       7.67088E+00
-     6                   -3.80734E-01       2.84745E+01
-6 0 *********** SCCC-pro-cys
-     1                   -1.67732E+00      -1.88290E+00
-     2                    5.04230E-02       4.44126E-01
-     3                    2.69948E-01      -7.68592E-01
-     4                   -3.71141E-01       5.35451E-01
-     5                    4.41385E-01      -4.00571E-01
-     6                   -3.21157E-01      -1.53964E+00
-6 0 *********** SCCC-pro-met
-     1                   -1.37356E+00      -1.97801E+00
-     2                   -2.80114E-01       5.99548E-01
-     3                    1.04133E-01      -6.65641E-01
-     4                   -2.18489E-01       5.71603E-01
-     5                    4.73404E-01      -4.07078E-01
-     6                   -3.85237E-01      -1.58381E+00
-6 0 *********** SCCC-pro-phe
-     1                   -1.34069E+00      -1.96169E+00
-     2                   -1.84307E-01       5.85846E-01
-     3                    1.56691E-01      -7.60590E-01
-     4                   -2.96895E-01       5.18536E-01
-     5                    4.41350E-01      -3.78271E-01
-     6                   -3.64750E-01      -1.56830E+00
-6 0 *********** SCCC-pro-ile
-     1                   -1.56778E+00      -2.11190E+00
-     2                   -4.70335E-01       6.60598E-01
-     3                    8.18942E-02      -5.51189E-01
-     4                   -1.60381E-01       5.96065E-01
-     5                    4.59210E-01      -4.61075E-01
-     6                   -4.15776E-01      -1.64600E+00
-6 0 *********** SCCC-pro-leu
-     1                   -1.22353E+00      -2.08215E+00
-     2                   -4.14520E-01       5.15048E-01
-     3                    3.21619E-02      -6.61637E-01
-     4                   -1.81700E-01       5.82300E-01
-     5                    4.71747E-01      -4.32947E-01
-     6                   -4.18487E-01      -1.60776E+00
-6 0 *********** SCCC-pro-val
-     1                   -1.43641E+00      -2.12344E+00
-     2                   -5.01202E-01       6.34031E-01
-     3                    5.15234E-02      -5.52367E-01
-     4                   -1.65833E-01       5.88697E-01
-     5                    4.64253E-01      -4.72521E-01
-     6                   -4.20447E-01      -1.64086E+00
-6 0 *********** SCCC-pro-trp
-     1                   -1.46741E+00      -1.82010E+00
-     2                   -6.19586E-02       6.25770E-01
-     3                    1.78044E-01      -7.85048E-01
-     4                   -3.35361E-01       5.24906E-01
-     5                    4.46837E-01      -3.45456E-01
-     6                   -3.35359E-01      -1.55832E+00
-6 0 *********** SCCC-pro-tyr
-     1                   -1.35100E+00      -1.95249E+00
-     2                   -1.76243E-01       5.99418E-01
-     3                    1.63870E-01      -7.65471E-01
-     4                   -2.98811E-01       5.14151E-01
-     5                    4.39580E-01      -3.73949E-01
-     6                   -3.62622E-01      -1.56735E+00
-6 0 *********** SCCC-pro-ala
-     1                   -1.17650E+00      -1.73164E+00
-     2                   -1.37735E-01       6.31757E-01
-     3                    9.84337E-02      -7.84943E-01
-     4                   -2.81918E-01       5.47824E-01
-     5                    4.73760E-01      -3.23515E-01
-     6                   -3.59031E-01      -1.52796E+00
-6 0 *********** SCCC-pro-gly
-     1                   -1.04162E+00       1.18134E+00
-     2                    4.68550E-01       8.23358E-01
-     3                   -9.21165E-02      -5.98772E-01
-     4                   -8.89726E-02       4.77407E-01
-     5                    2.59409E-01      -1.46359E-02
-     6                   -2.44069E-01      -7.12548E-01
-6 0 *********** SCCC-pro-thr
-     1                   -9.65987E-01      -1.76950E+00
-     2                   -2.35867E-01       1.59760E-01
-     3                   -9.05434E-02      -6.83679E-01
-     4                   -3.24679E-01       6.81381E-01
-     5                    4.56582E-01      -4.18455E-01
-     6                   -3.92698E-01      -1.49977E+00
-6 0 *********** SCCC-pro-ser
-     1                   -2.10042E+00      -1.93474E+00
-     2                    1.18785E-01      -1.10217E-02
-     3                    1.55161E-01      -8.27855E-01
-     4                   -4.73521E-01       5.06755E-01
-     5                    3.36582E-01      -4.55938E-01
-     6                   -3.44135E-01      -1.45545E+00
-6 0 *********** SCCC-pro-gln
-     1                   -1.58591E+00      -1.91004E+00
-     2                   -8.49389E-02       6.14066E-01
-     3                    1.96943E-01      -6.81036E-01
-     4                   -2.80559E-01       5.50499E-01
-     5                    4.69871E-01      -3.96173E-01
-     6                   -3.47409E-01      -1.56811E+00
-6 0 *********** SCCC-pro-asn
-     1                   -1.59213E+00      -1.64717E+00
-     2                    4.24801E-01       4.32002E-01
-     3                    3.61758E-01      -7.78850E-01
-     4                   -4.24629E-01       5.04511E-01
-     5                    4.61223E-01      -3.73766E-01
-     6                   -2.73411E-01      -1.47307E+00
-6 0 *********** SCCC-pro-glu
-     1                   -1.60854E+00      -2.03208E+00
-     2                   -1.60715E-01       5.49578E-01
-     3                    1.74180E-01      -6.71794E-01
-     4                   -2.80768E-01       5.53145E-01
-     5                    4.58059E-01      -4.22328E-01
-     6                   -3.61176E-01      -1.60459E+00
-6 0 *********** SCCC-pro-asp
-     1                   -1.32840E+00      -2.00553E+00
-     2                    3.28393E-02       5.12413E-01
-     3                    3.93885E-01      -8.35558E-01
-     4                   -4.26656E-01       3.64434E-01
-     5                    4.24414E-01      -3.10258E-01
-     6                   -3.41923E-01      -1.41921E+00
-6 0 *********** SCCC-pro-his
-     1                   -1.94718E+00      -2.15304E+00
-     2                    9.76240E-02       4.80223E-01
-     3                    2.49290E-01      -7.27307E-01
-     4                   -3.80464E-01       5.61481E-01
-     5                    4.35333E-01      -3.80314E-01
-     6                   -2.96993E-01      -1.58028E+00
-6 0 *********** SCCC-pro-arg
-     1                   -1.30907E+00      -1.96321E+00
-     2                   -2.81577E-01       6.05268E-01
-     3                    6.47645E-02      -6.87110E-01
-     4                   -2.26167E-01       5.64475E-01
-     5                    4.80269E-01      -3.73378E-01
-     6                   -3.89758E-01      -1.54774E+00
-6 0 *********** SCCC-pro-lys
-     1                   -1.28039E+00      -2.02427E+00
-     2                   -3.27808E-01       6.30072E-01
-     3                    7.22401E-02      -6.32455E-01
-     4                   -1.91723E-01       5.76167E-01
-     5                    4.73378E-01      -4.23485E-01
-     6                   -3.99281E-01      -1.59757E+00
-6 0 *********** SCCC-pro-pro
-     1                   -2.18431E+01       3.85091E+01
-     2                    1.68382E+01       2.79941E+01
-     3                    1.68049E+01      -6.75771E-01
-     4                   -3.33389E-02      -1.11280E+00
-     5                    5.03821E+00       9.40226E+00
-     6                    7.45544E+00       5.53280E+00
-6 0 *********** CCCS-cys-cys
-     1                   -9.81745E-02       1.05860E-01
-     2                   -1.54034E-01       4.57802E-01
-     3                   -1.62409E-01      -4.95721E-02
-     4                   -1.63960E-01       1.76700E-01
-     5                    2.11840E-02      -8.95466E-02
-     6                   -1.29535E-01      -3.54785E-01
-6 0 *********** CCCS-cys-met
-     1                   -1.61382E-01       4.41823E-02
-     2                    2.04047E-01       2.36528E-01
-     3                   -8.42628E-02      -3.79565E-02
-     4                   -1.35987E-02       7.32780E-02
-     5                   -6.18599E-02      -1.98650E-02
-     6                   -2.57727E-02      -1.58606E-01
-6 0 *********** CCCS-cys-phe
-     1                   -1.70407E-01       5.66838E-02
-     2                    3.11945E-01       1.24446E-01
-     3                   -1.13676E-01      -6.09070E-02
-     4                    2.63575E-03       3.55910E-02
-     5                   -7.76774E-02      -2.80114E-02
-     6                   -1.51044E-02      -1.08868E-01
-6 0 *********** CCCS-cys-ile
-     1                   -1.96794E-01       7.21041E-02
-     2                    3.01761E-01       2.06343E-01
-     3                   -1.60990E-01       2.24058E-02
-     4                    1.35673E-01       4.06216E-02
-     5                   -1.92407E-01       1.06326E-02
-     6                    5.59099E-02      -5.83858E-02
-6 0 *********** CCCS-cys-leu
-     1                   -1.94629E-01       2.08782E-02
-     2                    4.63980E-01       1.48911E-01
-     3                   -4.12062E-02      -7.83901E-02
-     4                    4.50108E-02       4.53411E-02
-     5                   -1.56283E-02      -2.98441E-02
-     6                   -5.31545E-03      -1.35551E-01
-6 0 *********** CCCS-cys-val
-     1                   -1.58667E-01       5.07564E-02
-     2                    2.80077E-01       1.69397E-01
-     3                   -7.46638E-02      -2.62789E-02
-     4                    3.07309E-02       7.06392E-02
-     5                   -7.07689E-02      -1.24936E-02
-     6                   -6.84213E-03      -1.20979E-01
-6 0 *********** CCCS-cys-trp
-     1                   -1.70350E-01       6.23057E-02
-     2                    2.90370E-01       1.53125E-01
-     3                   -1.36668E-01      -3.18448E-02
-     4                    3.70789E-02       3.32821E-02
-     5                   -1.18722E-01      -1.59826E-02
-     6                    5.39639E-03      -9.53532E-02
-6 0 *********** CCCS-cys-tyr
-     1                   -1.63243E-01       5.21610E-02
-     2                    2.86898E-01       1.29025E-01
-     3                   -1.03150E-01      -7.23908E-02
-     4                   -2.22920E-02       4.55200E-02
-     5                   -5.64695E-02      -3.42481E-02
-     6                   -3.00337E-02      -1.28343E-01
-6 0 *********** CCCS-cys-ala
-     1                   -1.82384E-01      -1.97317E-02
-     2                    1.50788E-01       4.42957E-01
-     3                   -3.60925E-02       1.10769E-02
-     4                   -5.10233E-02       1.29235E-01
-     5                   -4.75376E-02      -1.00092E-02
-     6                   -5.57854E-02      -2.39740E-01
-6 0 *********** CCCS-cys-gly
+4 0 *********** SCCC-thr-cys
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+     2                   -2.61455E-01       3.68842E-01
+     3                    1.46841E-01      -4.96766E-02
+     4                   -6.38052E-02       9.61894E-03
+4 0 *********** SCCC-thr-met
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+     2                   -5.21712E-02       3.12550E-01
+     3                    1.12628E-01       1.92250E-02
+     4                   -7.86351E-02       3.52093E-02
+4 0 *********** SCCC-thr-phe
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+     3                    1.43670E-01       1.65575E-02
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+4 0 *********** SCCC-thr-ile
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+4 0 *********** SCCC-thr-leu
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+     3                    1.30920E-01       1.96853E-02
+     4                   -8.86284E-02       3.57762E-02
+4 0 *********** SCCC-thr-val
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+     2                   -4.26064E-02       3.28680E-01
+     3                    1.00254E-01      -8.35167E-04
+     4                   -7.82746E-02       4.47010E-02
+4 0 *********** SCCC-thr-trp
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+     2                   -1.21384E-01       3.08268E-01
+     3                    1.26119E-01       7.29395E-03
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+4 0 *********** SCCC-thr-tyr
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+     3                    1.40823E-01       1.72882E-02
+     4                   -8.55928E-02       2.26879E-02
+4 0 *********** SCCC-thr-ala
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+     2                    2.90041E-02       2.84000E-01
+     3                    1.20336E-01       4.83944E-02
+     4                   -7.64249E-02       3.42573E-02
+4 0 *********** SCCC-thr-gly
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+     2                    1.15445E-01      -5.45032E-01
+     3                    2.09564E-01      -1.56868E-02
+     4                   -2.74504E-02       5.70935E-02
+4 0 *********** SCCC-thr-thr
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+4 0 *********** SCCC-thr-ser
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+4 0 *********** SCCC-thr-gln
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+4 0 *********** SCCC-thr-pro
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+4 0 *********** SCCC-glu-thr
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+4 0 *********** SCCC-glu-ser
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+     3                    1.41410E-02       8.90870E-02
+     4                   -2.22685E-02      -2.77056E-02
+4 0 *********** SCCC-lys-ala
+     1                   -4.11165E-01       8.80741E-02
+     2                   -1.28881E-01       9.94373E-02
+     3                   -1.00122E-02       8.75506E-02
+     4                   -2.35571E-02      -3.16775E-02
+4 0 *********** SCCC-lys-gly
+     1                    5.25954E-01       4.79788E-01
+     2                    3.34916E-01      -8.65974E-02
+     3                    4.33983E-02       1.24438E-01
+     4                   -4.31657E-04       3.26861E-02
+4 0 *********** SCCC-lys-thr
+     1                   -4.71676E-01       2.27090E-01
+     2                   -1.95394E-01      -8.01890E-03
+     3                    9.16728E-03       7.08142E-02
+     4                   -1.90784E-02      -1.71305E-02
+4 0 *********** SCCC-lys-ser
+     1                   -5.98217E-01       3.88338E-01
+     2                   -3.47037E-01      -9.79754E-02
+     3                    1.20162E-01       7.50527E-02
+     4                   -3.17903E-02       3.51891E-02
+4 0 *********** SCCC-lys-gln
+     1                   -4.96946E-01       2.88272E-01
+     2                   -2.31370E-01      -2.69509E-03
+     3                    3.46963E-02       6.54058E-02
+     4                   -2.40756E-02      -7.89120E-03
+4 0 *********** SCCC-lys-asn
+     1                   -5.59296E-01       3.57317E-01
+     2                   -3.04425E-01      -9.17428E-02
+     3                    8.18186E-02       7.82304E-02
+     4                   -2.80689E-02       1.91804E-02
+4 0 *********** SCCC-lys-glu
+     1                   -5.13847E-01       2.95140E-01
+     2                   -2.52457E-01      -6.09678E-03
+     3                    4.88495E-02       6.92841E-02
+     4                   -2.43858E-02      -5.26692E-03
+4 0 *********** SCCC-lys-asp
+     1                   -5.31340E-01       3.98318E-01
+     2                   -2.85858E-01      -8.13740E-02
+     3                    6.60168E-02       6.04862E-02
+     4                   -2.90134E-02       2.37989E-02
+4 0 *********** SCCC-lys-his
+     1                   -5.61080E-01       3.38925E-01
+     2                   -2.96162E-01      -5.72318E-02
+     3                    7.95857E-02       6.88026E-02
+     4                   -2.57550E-02       1.00336E-02
+4 0 *********** SCCC-lys-arg
+     1                   -4.40771E-01       1.83017E-01
+     2                   -1.61779E-01       6.94934E-02
+     3                    3.89153E-03       7.17533E-02
+     4                   -2.44256E-02      -2.49766E-02
+4 0 *********** SCCC-lys-lys
+     1                   -4.26222E-01       1.38297E-01
+     2                   -1.45744E-01       9.62439E-02
+     3                    1.82849E-04       7.59947E-02
+     4                   -2.42978E-02      -2.99072E-02
+4 0 *********** SCCC-lys-pro
+     1                   -6.87509E-01       3.29153E-01
+     2                   -3.35348E-01      -2.51436E-01
+     3                    9.98007E-02       1.67332E-01
+     4                   -6.37424E-02       2.57929E-02
+4 0 *********** SCCC-pro-cys
+     1                    4.82339E-01       1.42614E+00
+     2                    2.73463E-03      -2.46321E-01
+     3                   -7.23621E-02      -1.95558E-01
+     4                    4.91904E-02      -1.21700E-01
+4 0 *********** SCCC-pro-met
+     1                    1.68794E-01       1.23060E+00
+     2                   -2.47973E-01      -3.80756E-01
+     3                   -4.89137E-02      -2.85234E-01
+     4                    7.05047E-02      -3.45015E-02
+4 0 *********** SCCC-pro-phe
+     1                    7.60068E-02       1.33126E+00
+     2                   -2.43027E-01      -4.13656E-01
+     3                   -4.27590E-02      -2.69401E-01
+     4                    8.27960E-02      -4.00862E-02
+4 0 *********** SCCC-pro-ile
+     1                    3.32850E-01       1.34111E+00
+     2                   -2.82477E-01      -3.67684E-01
+     3                   -2.03285E-02      -3.17522E-01
+     4                    7.74037E-02      -4.01822E-02
+4 0 *********** SCCC-pro-leu
+     1                    3.23707E-02       1.27574E+00
+     2                   -2.95285E-01      -4.75463E-01
+     3                   -1.57196E-02      -2.72307E-01
+     4                    6.35484E-02      -5.02080E-03
+4 0 *********** SCCC-pro-val
+     1                    2.19698E-01       1.30074E+00
+     2                   -2.99856E-01      -4.07424E-01
+     3                   -1.76088E-02      -3.10886E-01
+     4                    7.62449E-02      -2.36822E-02
+4 0 *********** SCCC-pro-trp
+     1                    2.11003E-01       1.32354E+00
+     2                   -2.08207E-01      -3.28018E-01
+     3                   -5.88735E-02      -2.76918E-01
+     4                    8.41015E-02      -5.71559E-02
+4 0 *********** SCCC-pro-tyr
+     1                    8.63762E-02       1.31518E+00
+     2                   -2.42393E-01      -4.09271E-01
+     3                   -4.62516E-02      -2.71177E-01
+     4                    8.18826E-02      -4.06253E-02
+4 0 *********** SCCC-pro-ala
+     1                    1.64853E-02       1.04884E+00
+     2                   -2.43450E-01      -3.94165E-01
+     3                   -8.69073E-02      -2.30146E-01
+     4                    4.56232E-02      -2.01726E-02
+4 0 *********** SCCC-pro-gly
+     1                    2.23240E+00      -2.14457E+00
+     2                   -3.37741E-01      -2.83765E-01
+     3                   -1.50305E-01       1.76072E-01
+     4                   -3.74656E-02       1.51697E-02
+4 0 *********** SCCC-pro-thr
+     1                    3.32017E-01       1.04626E+00
+     2                   -2.75534E-02      -1.86874E-01
+     3                   -1.12255E-01      -1.98801E-01
+     4                    3.64635E-02      -8.80600E-02
+4 0 *********** SCCC-pro-ser
+     1                    8.54398E-01       1.81527E+00
+     2                    2.24325E-01      -1.46596E-01
+     3                    8.57517E-02      -1.83586E-02
+     4                    6.03122E-02      -7.05508E-02
+4 0 *********** SCCC-pro-gln
+     1                    4.44934E-01       1.25153E+00
+     2                   -1.09365E-01      -2.30544E-01
+     3                   -9.20696E-02      -2.62958E-01
+     4                    5.94435E-02      -9.22573E-02
+4 0 *********** SCCC-pro-asn
+     1                    7.57578E-01       1.34308E+00
+     2                    2.45102E-01      -2.32651E-02
+     3                   -1.13890E-01      -5.77947E-02
+     4                    1.66961E-02      -1.36478E-01
+4 0 *********** SCCC-pro-glu
+     1                    4.22861E-01       1.36719E+00
+     2                   -1.29948E-01      -2.86940E-01
+     3                   -6.70773E-02      -2.68784E-01
+     4                    6.70893E-02      -9.16566E-02
+4 0 *********** SCCC-pro-asp
+     1                    1.06001E+00       1.34100E+00
+     2                    2.62307E-01       1.31717E-01
+     3                   -1.07909E-01      -9.61497E-02
+     4                    4.65401E-02      -1.17995E-01
+4 0 *********** SCCC-pro-his
+     1                    5.51527E-01       1.63451E+00
+     2                   -8.43776E-02      -2.48776E-01
+     3                   -4.05782E-03      -2.49672E-01
+     4                    9.46899E-02      -9.34989E-02
+4 0 *********** SCCC-pro-arg
+     1                    1.99155E-01       1.15004E+00
+     2                   -2.60709E-01      -3.42296E-01
+     3                   -7.54445E-02      -2.89494E-01
+     4                    7.36528E-02      -3.76496E-02
+4 0 *********** SCCC-pro-lys
+     1                    9.07982E-02       1.14370E+00
+     2                   -2.90373E-01      -4.16148E-01
+     3                   -4.75112E-02      -2.68886E-01
+     4                    5.70155E-02      -1.21007E-02
+4 0 *********** SCCC-pro-pro
+     1                    1.24017E+00       3.27182E+00
+     2                   -1.12460E-01       4.91637E-01
+     3                   -2.82130E-01      -1.04332E-01
+     4                    7.16332E-02      -3.05457E-01
+4 0 *********** CCCS-cys-cys
+     1                   -9.81529E-01      -4.99751E-01
+     2                   -1.09644E-01      -1.41325E-01
+     3                    1.66508E-01      -1.41587E-01
+     4                   -4.39297E-02       9.10503E-02
+4 0 *********** CCCS-cys-met
+     1                   -6.99952E-01      -1.25466E-02
+     2                   -2.85225E-01       1.14027E-01
+     3                    6.25110E-02      -1.10927E-01
+     4                    9.64240E-03       4.31923E-02
+4 0 *********** CCCS-cys-phe
+     1                   -7.96678E-01       7.62314E-03
+     2                   -1.22507E-01       3.16194E-01
+     3                   -9.63393E-02      -6.52523E-02
+     4                    6.16694E-02       3.56698E-02
+4 0 *********** CCCS-cys-ile
+     1                   -8.79423E-01      -5.23081E-02
+     2                   -4.10713E-01       1.40084E-01
+     3                    7.18166E-02      -1.91023E-01
+     4                   -6.05884E-03       3.82424E-02
+4 0 *********** CCCS-cys-leu
+     1                   -5.81163E-01       2.21705E-01
+     2                   -4.81013E-01       3.58596E-01
+     3                    5.49719E-03      -8.37178E-02
+     4                   -9.77924E-03       1.48720E-02
+4 0 *********** CCCS-cys-val
+     1                   -7.84291E-01      -2.84432E-03
+     2                   -4.57495E-01       1.99446E-01
+     3                    7.75864E-02      -1.60314E-01
+     4                    5.15416E-03       3.40983E-02
+4 0 *********** CCCS-cys-trp
+     1                   -8.29444E-01       4.82686E-02
+     2                   -1.53370E-01       2.12974E-01
+     3                   -6.19886E-02      -9.43079E-02
+     4                    5.74415E-02       3.56113E-02
+4 0 *********** CCCS-cys-tyr
+     1                   -7.86153E-01       1.26779E-02
+     2                   -1.02654E-01       2.97115E-01
+     3                   -9.95401E-02      -6.43182E-02
+     4                    7.04470E-02       4.13411E-02
+4 0 *********** CCCS-cys-ala
+     1                   -5.17854E-01       7.94199E-03
+     2                   -5.79857E-01      -2.26360E-01
+     3                    1.02776E-01      -3.73167E-02
+     4                   -7.85419E-03      -2.22182E-02
+4 0 *********** CCCS-cys-gly
      1                    0.00000E+00       0.00000E+00
      2                    0.00000E+00       0.00000E+00
      3                    0.00000E+00       0.00000E+00
      4                    0.00000E+00       0.00000E+00
-     5                    0.00000E+00       0.00000E+00
-     6                    0.00000E+00       0.00000E+00
-6 0 *********** CCCS-cys-thr
-     1                   -2.03248E-01       5.51263E-02
-     2                    3.07864E-01       3.35407E-01
-     3                   -1.31526E-01       5.76879E-02
-     4                    7.76138E-02       4.93284E-02
-     5                   -2.03731E-01       2.87956E-02
-     6                    3.61882E-02      -8.21649E-02
-6 0 *********** CCCS-cys-ser
-     1                   -6.48842E-02       1.36898E-01
-     2                   -2.85369E-01       7.40534E-01
-     3                   -2.30651E-01      -5.16896E-02
-     4                   -2.32559E-01       2.76752E-01
-     5                    9.56038E-02      -1.75199E-01
-     6                   -1.97013E-01      -5.81647E-01
-6 0 *********** CCCS-cys-gln
-     1                   -1.19089E-01       6.39442E-02
-     2                    4.15720E-02       3.88808E-01
-     3                   -1.11318E-01      -1.10958E-02
-     4                   -6.28745E-02       9.33107E-02
-     5                   -6.14000E-02      -2.63730E-02
-     6                   -5.23861E-02      -2.09296E-01
-6 0 *********** CCCS-cys-asn
-     1                   -6.61606E-02       1.85503E-01
-     2                   -3.57518E-01       3.10699E-01
-     3                   -2.66973E-01      -9.44250E-02
-     4                   -1.73004E-01       1.61665E-01
-     5                    5.18439E-02      -1.19069E-01
-     6                   -1.15785E-01      -3.27812E-01
-6 0 *********** CCCS-cys-glu
-     1                   -1.17844E-01       6.06832E-02
-     2                    1.21560E-01       4.13331E-01
-     3                   -9.32532E-02       4.89565E-03
-     4                   -2.69192E-02       9.16398E-02
-     5                   -7.55637E-02      -1.09408E-02
-     6                   -3.02019E-02      -1.96423E-01
-6 0 *********** CCCS-cys-asp
-     1                   -4.71794E-02       1.49414E-01
-     2                   -3.44561E-01       3.54102E-01
-     3                   -2.33539E-01       1.73815E-02
-     4                   -1.21900E-01       1.55722E-01
-     5                   -2.29310E-02      -9.35304E-02
-     6                   -1.09390E-01      -2.70399E-01
-6 0 *********** CCCS-cys-his
-     1                   -1.55821E-02       2.14894E-01
-     2                   -3.18337E-01       2.50889E-01
-     3                   -2.76280E-01       5.03498E-02
-     4                   -5.66532E-02       9.58135E-02
-     5                   -1.15559E-01      -4.55931E-02
-     6                   -4.50136E-02      -1.25442E-01
-6 0 *********** CCCS-cys-arg
-     1                   -1.72816E-01       2.76509E-02
-     2                    2.85707E-01       1.72018E-01
-     3                   -6.59164E-02      -7.43103E-02
-     4                   -1.07827E-02       6.06648E-02
-     5                   -3.12455E-02      -3.30765E-02
-     6                   -3.11861E-02      -1.57759E-01
-6 0 *********** CCCS-cys-lys
-     1                   -1.89653E-01       3.09404E-02
-     2                    3.35374E-01       1.48211E-01
-     3                   -7.36330E-02      -5.62915E-02
-     4                    2.94976E-02       4.52978E-02
-     5                   -5.82360E-02      -2.29557E-02
-     6                   -6.81123E-03      -1.19752E-01
-6 0 *********** CCCS-cys-pro
-     1                    2.25358E-01      -5.76858E-01
-     2                   -6.53319E-01      -6.51871E-01
-     3                   -2.90103E-01      -4.75061E-01
-     4                   -1.86345E-01       4.74952E-01
-     5                    2.36789E-01      -9.96302E-02
-     6                   -1.64613E-01      -5.16826E-01
-6 0 *********** CCCS-met-cys
-     1                   -7.34487E-01       3.09506E-01
-     2                   -1.39018E-01       4.32778E-01
-     3                   -1.92234E-01      -6.32933E-02
-     4                   -1.21518E-01       7.41625E-02
-     5                   -6.77158E-02      -4.29534E-02
-     6                   -5.92468E-02      -2.18930E-01
-6 0 *********** CCCS-met-met
-     1                   -5.38620E-01       4.44836E-01
-     2                    1.93475E-01       1.34595E-01
-     3                   -1.07309E-01       1.13417E-02
-     4                   -5.92730E-03       8.34853E-02
-     5                   -1.17862E-01      -1.15213E-02
-     6                   -1.13171E-02      -3.37062E-02
-6 0 *********** CCCS-met-phe
-     1                   -4.83090E-01       5.63426E-01
-     2                    1.74892E-01       3.47418E-02
-     3                   -5.34814E-02      -6.82614E-02
-     4                   -2.15618E-02       6.91379E-02
-     5                   -6.09399E-02      -3.46480E-02
-     6                   -2.25282E-02      -3.01455E-02
-6 0 *********** CCCS-met-ile
-     1                   -5.75739E-01       5.47566E-01
-     2                    2.52908E-01       1.03034E-01
-     3                   -1.41761E-01       7.81617E-02
-     4                    4.22093E-02       8.28848E-02
-     5                   -1.64437E-01       2.79027E-03
-     6                    1.18836E-02       4.28437E-02
-6 0 *********** CCCS-met-leu
-     1                   -4.62855E-01       4.96060E-01
-     2                    3.75177E-01       6.70144E-03
-     3                    7.00004E-02      -1.55550E-02
-     4                   -2.89849E-02       9.18811E-02
-     5                    4.07282E-02      -3.92495E-02
-     6                   -2.99345E-02      -2.49611E-02
-6 0 *********** CCCS-met-val
-     1                   -5.30011E-01       5.34488E-01
-     2                    2.55351E-01       3.50534E-02
-     3                   -8.43881E-02       5.41744E-02
-     4                   -7.14225E-03       8.91348E-02
-     5                   -1.02092E-01      -9.93436E-03
-     6                   -1.26755E-02       3.60313E-02
-6 0 *********** CCCS-met-trp
-     1                   -4.50958E-01       5.35591E-01
-     2                    1.56596E-01       1.03637E-01
-     3                   -7.30201E-02      -4.82778E-02
-     4                   -2.59621E-02       7.66675E-02
-     5                   -6.64170E-02      -2.92903E-02
-     6                   -2.50582E-02      -4.72217E-02
-6 0 *********** CCCS-met-tyr
-     1                   -4.59146E-01       5.43189E-01
-     2                    1.35086E-01       6.22810E-02
-     3                   -2.61321E-02      -1.01795E-01
-     4                   -6.90679E-02       9.18397E-02
-     5                   -1.00117E-02      -4.86673E-02
-     6                   -5.24642E-02      -8.88875E-02
-6 0 *********** CCCS-met-ala
-     1                   -6.49265E-01       1.57538E-01
-     2                    2.94074E-01       4.38016E-01
-     3                   -7.55584E-02       3.20068E-02
-     4                   -1.49637E-01       1.84947E-01
-     5                    9.80198E-03      -2.37352E-02
-     6                   -1.18694E-01      -2.48590E-01
-6 0 *********** CCCS-met-gly
+4 0 *********** CCCS-cys-thr
+     1                   -8.30177E-01      -3.53848E-02
+     2                   -3.94740E-01      -2.22237E-03
+     3                    7.19076E-02      -1.22610E-01
+     4                   -7.73690E-03       1.97299E-02
+4 0 *********** CCCS-cys-ser
+     1                   -1.11675E+00      -9.04310E-01
+     2                    7.00369E-03      -1.63392E-01
+     3                    1.63316E-01      -1.70663E-01
+     4                   -6.93816E-02       2.63151E-02
+4 0 *********** CCCS-cys-gln
+     1                   -8.54563E-01      -1.07630E-01
+     2                   -1.87343E-01      -9.34115E-02
+     3                   -5.30520E-02      -1.16920E-01
+     4                    1.54047E-02       5.70308E-02
+4 0 *********** CCCS-cys-asn
+     1                   -9.28088E-01      -6.02095E-01
+     2                    6.86611E-02      -2.44584E-01
+     3                    6.24537E-02      -7.51201E-02
+     4                    3.79455E-03       6.64844E-02
+4 0 *********** CCCS-cys-glu
+     1                   -9.51407E-01      -6.55904E-02
+     2                   -2.34702E-01      -7.11047E-03
+     3                   -5.47458E-02      -1.46273E-01
+     4                    2.51454E-02       3.57427E-02
+4 0 *********** CCCS-cys-asp
+     1                   -1.01534E+00      -7.17179E-01
+     2                    9.03379E-03      -2.23320E-01
+     3                    9.16158E-02      -5.34428E-02
+     4                    8.89365E-03       4.84009E-02
+4 0 *********** CCCS-cys-his
+     1                   -9.54598E-01      -5.73454E-01
+     2                    1.16190E-01      -1.27483E-01
+     3                    1.71071E-01      -1.29127E-01
+     4                   -2.06691E-02       2.05881E-03
+4 0 *********** CCCS-cys-arg
+     1                   -6.59082E-01       1.28634E-01
+     2                   -2.34765E-01       2.44536E-01
+     3                   -2.41314E-02      -9.57468E-02
+     4                   -7.47069E-03       1.40142E-02
+4 0 *********** CCCS-cys-lys
+     1                   -5.54585E-01       1.93256E-01
+     2                   -3.58461E-01       2.39395E-01
+     3                    5.44631E-02      -7.44114E-02
+     4                    5.48193E-03       1.04960E-02
+4 0 *********** CCCS-cys-pro
+     1                   -1.57268E+00      -7.21704E-01
+     2                   -4.01256E-02       5.03049E-02
+     3                   -4.96014E-02      -4.51269E-01
+     4                   -9.56046E-02       1.16484E-01
+4 0 *********** CCCS-met-cys
+     1                   -8.66203E-01      -4.35658E-01
+     2                    7.94597E-02      -4.44697E-02
+     3                    9.94323E-02      -1.10620E-01
+     4                   -8.77444E-04       3.10846E-02
+4 0 *********** CCCS-met-met
+     1                   -6.13072E-01       2.17128E-02
+     2                   -1.48139E-01      -1.24288E-02
+     3                    2.29492E-02      -5.93085E-02
+     4                   -9.03098E-03       4.49343E-02
+4 0 *********** CCCS-met-phe
+     1                   -6.58045E-01       8.08007E-02
+     2                   -8.59951E-02       1.04368E-01
+     3                   -1.01504E-01      -3.30910E-02
+     4                    5.29134E-02       5.26243E-02
+4 0 *********** CCCS-met-ile
+     1                   -7.69788E-01       1.00031E-02
+     2                   -1.68608E-01      -3.98670E-02
+     3                    1.35835E-02      -1.08701E-01
+     4                   -3.93300E-02       3.99990E-02
+4 0 *********** CCCS-met-leu
+     1                   -5.35859E-01       2.37305E-01
+     2                   -3.01175E-01       7.29295E-02
+     3                   -1.45616E-02      -3.71859E-02
+     4                   -2.09997E-02       8.33643E-02
+4 0 *********** CCCS-met-val
+     1                   -6.85812E-01       6.09897E-02
+     2                   -2.24886E-01      -1.19862E-02
+     3                    1.67065E-02      -8.80205E-02
+     4                   -3.09468E-02       6.03288E-02
+4 0 *********** CCCS-met-trp
+     1                   -7.04443E-01       9.44303E-02
+     2                   -8.35085E-02       3.90069E-02
+     3                   -6.82070E-02      -4.74457E-02
+     4                    3.89369E-02       4.52790E-02
+4 0 *********** CCCS-met-tyr
+     1                   -6.48983E-01       7.76534E-02
+     2                   -7.60514E-02       1.00872E-01
+     3                   -9.86517E-02      -3.30396E-02
+     4                    5.61998E-02       5.41831E-02
+4 0 *********** CCCS-met-ala
+     1                   -4.83644E-01      -5.25651E-03
+     2                   -2.57531E-01      -2.26794E-01
+     3                    5.53271E-02      -1.77366E-02
+     4                   -6.24025E-02      -6.47984E-02
+4 0 *********** CCCS-met-gly
      1                    0.00000E+00       0.00000E+00
      2                    0.00000E+00       0.00000E+00
      3                    0.00000E+00       0.00000E+00
      4                    0.00000E+00       0.00000E+00
-     5                    0.00000E+00       0.00000E+00
-     6                    0.00000E+00       0.00000E+00
-6 0 *********** CCCS-met-thr
-     1                   -7.69075E-01       3.76115E-01
-     2                    4.14929E-01       2.57125E-01
-     3                   -1.53909E-01       8.25365E-02
-     4                   -5.13141E-03       1.09179E-01
-     5                   -1.71437E-01       1.61365E-02
-     6                   -1.34392E-02      -3.07864E-02
-6 0 *********** CCCS-met-ser
-     1                   -9.07193E-01       1.68373E-01
-     2                   -2.88639E-01       8.65869E-01
-     3                   -2.21049E-01      -1.20509E-01
-     4                   -2.27648E-01       5.83930E-02
-     5                    1.97080E-02      -9.41836E-02
-     6                   -8.38721E-02      -4.48484E-01
-6 0 *********** CCCS-met-gln
-     1                   -5.93482E-01       3.93832E-01
-     2                    5.98647E-02       3.40968E-01
-     3                   -1.66852E-01       6.29466E-03
-     4                   -3.41352E-02       7.27062E-02
-     5                   -1.35957E-01      -6.24105E-03
-     6                   -2.08760E-02      -1.05664E-01
-6 0 *********** CCCS-met-asn
-     1                   -7.22476E-01       1.26125E-01
-     2                   -3.98561E-01       3.79292E-01
-     3                   -2.21557E-01      -1.38797E-01
-     4                   -1.05891E-01       5.17197E-02
-     5                   -2.63333E-02      -6.16737E-02
-     6                   -6.52542E-02      -2.61900E-01
-6 0 *********** CCCS-met-glu
-     1                   -6.05155E-01       4.77734E-01
-     2                    1.42747E-01       3.44824E-01
-     3                   -1.62993E-01       4.35318E-02
-     4                   -2.85344E-02       8.67631E-02
-     5                   -1.28201E-01       1.95046E-05
-     6                   -2.29850E-02      -7.21142E-02
-6 0 *********** CCCS-met-asp
-     1                   -8.17165E-01      -9.92268E-02
-     2                   -2.96896E-01       4.95997E-01
-     3                   -1.73975E-01      -7.18698E-03
-     4                   -1.11204E-01       4.30202E-02
-     5                   -8.74157E-02      -4.95023E-02
-     6                   -5.30422E-02      -2.55125E-01
-6 0 *********** CCCS-met-his
-     1                   -6.69783E-01       3.41680E-01
-     2                   -3.38944E-01       3.23020E-01
-     3                   -3.10841E-01      -5.76625E-02
-     4                   -2.76787E-02       2.02445E-02
-     5                   -1.20742E-01      -3.28862E-02
-     6                   -1.88590E-02      -1.19370E-01
-6 0 *********** CCCS-met-arg
-     1                   -4.23522E-01       4.49574E-01
-     2                    1.99695E-01       8.52442E-02
-     3                   -8.89823E-03      -4.10933E-02
-     4                   -4.70793E-02       9.93867E-02
-     5                   -2.64343E-02      -3.90948E-02
-     6                   -3.61360E-02      -7.52071E-02
-6 0 *********** CCCS-met-lys
-     1                   -4.55844E-01       4.44740E-01
-     2                    2.82442E-01       3.74083E-02
-     3                   -3.10465E-02      -4.02216E-04
-     4                    5.14216E-03       7.42740E-02
-     5                   -6.77792E-02      -2.49729E-02
-     6                   -5.15147E-03      -1.60042E-02
-6 0 *********** CCCS-met-pro
-     1                    1.03716E+00       2.12432E-01
-     2                   -8.96469E-01      -4.75144E-01
-     3                   -7.25667E-01      -7.76986E-01
-     4                   -2.97956E-01       4.13991E-01
-     5                    2.70151E-01       1.51386E-01
-     6                   -1.30370E-01      -3.52118E-01
-6 0 *********** CCCS-phe-cys
-     1                   -8.75866E-01       8.02341E-01
-     2                   -7.43017E-02       3.05266E-01
-     3                   -2.00033E-01      -9.44923E-03
-     4                   -5.31874E-02       9.53384E-02
-     5                   -1.64369E-01      -1.03167E-02
-     6                   -2.69415E-02      -5.62436E-02
-6 0 *********** CCCS-phe-met
-     1                   -4.25798E-01       7.01409E-01
-     2                    9.51487E-02       4.84016E-02
-     3                   -6.42424E-02      -6.06696E-02
-     4                    3.22998E-02       9.79369E-02
-     5                   -1.24677E-01      -1.75984E-02
-     6                    2.20636E-03      -8.00234E-03
-6 0 *********** CCCS-phe-phe
-     1                   -2.70491E-01       8.60280E-01
-     2                   -3.28107E-02       1.65233E-02
-     3                   -6.50143E-02      -1.85787E-01
-     4                   -2.37802E-02       6.99972E-02
-     5                   -5.14470E-02      -3.40117E-02
-     6                   -4.48839E-02      -3.33341E-02
-6 0 *********** CCCS-phe-ile
-     1                   -4.32705E-01       8.93811E-01
-     2                    5.99170E-02      -1.72911E-02
-     3                   -1.70760E-04      -4.25378E-02
-     4                    8.06998E-02       1.45841E-01
-     5                   -1.77861E-01      -3.51218E-02
-     6                    4.64841E-02       2.00795E-03
-6 0 *********** CCCS-phe-leu
-     1                   -2.59015E-01       7.21621E-01
-     2                    2.00353E-01      -1.36702E-01
-     3                    1.13915E-01      -1.46197E-01
-     4                    1.62792E-03       1.05742E-01
-     5                   -1.57547E-02      -7.03507E-02
-     6                   -6.35271E-03      -4.32138E-02
-6 0 *********** CCCS-phe-val
-     1                   -3.79690E-01       8.34919E-01
-     2                    6.30869E-02      -9.27999E-02
-     3                    4.25173E-02      -4.87624E-02
-     4                    2.78515E-02       1.52874E-01
-     5                   -1.33283E-01      -5.42872E-02
-     6                    2.86656E-02      -1.05697E-02
-6 0 *********** CCCS-phe-trp
-     1                   -2.64689E-01       8.13134E-01
-     2                    2.01594E-02       7.80805E-02
-     3                   -1.01997E-01      -1.25120E-01
-     4                    6.34574E-03       6.34687E-02
-     5                   -8.98983E-02      -2.27110E-02
-     6                   -2.22645E-02      -1.56062E-02
-6 0 *********** CCCS-phe-tyr
-     1                   -2.56103E-01       8.27283E-01
-     2                   -5.69698E-02       5.96913E-02
-     3                   -4.92783E-02      -2.17641E-01
-     4                   -7.21825E-02       9.32166E-02
-     5                    4.77401E-03      -4.74386E-02
-     6                   -7.84155E-02      -9.11324E-02
-6 0 *********** CCCS-phe-ala
-     1                   -6.37247E-01       3.68657E-01
-     2                    3.13579E-01       2.31488E-01
-     3                    6.16279E-02       3.86003E-03
-     4                   -1.40953E-01       1.75144E-01
-     5                    8.64393E-02      -4.42932E-02
-     6                   -1.02731E-01      -1.70337E-01
-6 0 *********** CCCS-phe-gly
+4 0 *********** CCCS-met-thr
+     1                   -7.50182E-01      -7.13862E-03
+     2                   -1.48158E-01      -9.85241E-02
+     3                    1.94110E-02      -7.67674E-02
+     4                   -4.58864E-02       1.16702E-02
+4 0 *********** CCCS-met-ser
+     1                   -1.07466E+00      -7.84380E-01
+     2                    2.10572E-01       1.30160E-01
+     3                    1.52089E-01      -2.05490E-01
+     4                   -2.60098E-03       2.08907E-02
+4 0 *********** CCCS-met-gln
+     1                   -7.74784E-01      -9.34274E-02
+     2                   -2.29268E-02      -1.00496E-01
+     3                   -3.94836E-02      -1.04385E-01
+     4                   -1.86197E-02       2.35040E-02
+4 0 *********** CCCS-met-asn
+     1                   -8.44036E-01      -5.57180E-01
+     2                    1.78936E-01      -2.85897E-02
+     3                    6.62377E-02      -9.25476E-02
+     4                    4.13624E-02       4.11267E-02
+4 0 *********** CCCS-met-glu
+     1                   -8.55736E-01      -3.94036E-02
+     2                   -4.11801E-02      -8.11488E-02
+     3                   -5.44869E-02      -1.09475E-01
+     4                   -1.65591E-02       1.37735E-02
+4 0 *********** CCCS-met-asp
+     1                   -9.36592E-01      -6.29915E-01
+     2                    1.82784E-01       9.07202E-03
+     3                    7.49978E-02      -1.06031E-01
+     4                    4.70710E-02       3.33531E-02
+4 0 *********** CCCS-met-his
+     1                   -8.21352E-01      -5.34210E-01
+     2                    1.69094E-01       3.83050E-03
+     3                    1.30048E-01      -7.46808E-02
+     4                    4.58805E-02      -1.08123E-02
+4 0 *********** CCCS-met-arg
+     1                   -5.77822E-01       1.50675E-01
+     2                   -1.54964E-01       6.02103E-02
+     3                   -3.15758E-02      -4.90978E-02
+     4                   -4.68353E-03       3.30582E-02
+4 0 *********** CCCS-met-lys
+     1                   -4.99865E-01       1.99580E-01
+     2                   -2.33587E-01       4.70035E-02
+     3                    1.86719E-02      -2.35417E-02
+     4                   -4.26733E-03       4.46749E-02
+4 0 *********** CCCS-met-pro
+     1                   -1.57885E+00      -5.75661E-01
+     2                    4.14501E-01       1.72252E-01
+     3                   -1.15299E-01      -4.69122E-01
+     4                   -4.85505E-02       7.85129E-02
+4 0 *********** CCCS-phe-cys
+     1                   -9.12821E-01      -3.77321E-01
+     2                    5.08327E-02      -9.85651E-02
+     3                    1.43259E-01      -1.00092E-01
+     4                   -3.00755E-02       4.69906E-02
+4 0 *********** CCCS-phe-met
+     1                   -6.23026E-01       5.94970E-02
+     2                   -1.77008E-01      -6.12113E-03
+     3                    3.13060E-02      -7.63763E-02
+     4                   -2.52265E-03       4.90769E-02
+4 0 *********** CCCS-phe-phe
+     1                   -6.64167E-01       1.14750E-01
+     2                   -9.79301E-02       1.28721E-01
+     3                   -1.13137E-01      -4.57718E-02
+     4                    5.83560E-02       4.68812E-02
+4 0 *********** CCCS-phe-ile
+     1                   -7.81793E-01       6.96795E-02
+     2                   -2.22359E-01      -3.45911E-02
+     3                    2.71752E-02      -1.44893E-01
+     4                   -2.01122E-02       5.20491E-02
+4 0 *********** CCCS-phe-leu
+     1                   -5.21894E-01       2.87467E-01
+     2                   -3.41532E-01       1.18849E-01
+     3                   -3.47587E-02      -5.97313E-02
+     4                   -9.43166E-03       6.08606E-02
+4 0 *********** CCCS-phe-val
+     1                   -6.92182E-01       1.14383E-01
+     2                   -2.74014E-01       3.81588E-03
+     3                    2.32172E-02      -1.21091E-01
+     4                   -1.19473E-02       6.27734E-02
+4 0 *********** CCCS-phe-trp
+     1                   -7.10971E-01       1.34770E-01
+     2                   -1.05461E-01       5.39577E-02
+     3                   -7.20510E-02      -6.44354E-02
+     4                    4.74478E-02       4.36588E-02
+4 0 *********** CCCS-phe-tyr
+     1                   -6.55805E-01       1.10372E-01
+     2                   -8.64232E-02       1.23200E-01
+     3                   -1.09276E-01      -4.46766E-02
+     4                    6.11438E-02       4.92978E-02
+4 0 *********** CCCS-phe-ala
+     1                   -4.94923E-01       4.12141E-02
+     2                   -3.17716E-01      -2.32467E-01
+     3                    7.38477E-02      -4.18254E-02
+     4                   -4.40483E-02      -4.39782E-02
+4 0 *********** CCCS-phe-gly
      1                    0.00000E+00       0.00000E+00
      2                    0.00000E+00       0.00000E+00
      3                    0.00000E+00       0.00000E+00
      4                    0.00000E+00       0.00000E+00
-     5                    0.00000E+00       0.00000E+00
-     6                    0.00000E+00       0.00000E+00
-6 0 *********** CCCS-phe-thr
-     1                   -7.04004E-01       7.01768E-01
-     2                    3.06269E-01       2.38893E-03
-     3                    2.04523E-02       2.96475E-02
-     4                   -4.14356E-02       1.42473E-01
-     5                   -7.46043E-02      -2.53375E-02
-     6                   -1.99975E-02       1.40425E-02
-6 0 *********** CCCS-phe-ser
-     1                   -1.32469E+00       9.83020E-01
-     2                   -6.43813E-02       6.39437E-01
-     3                   -2.71913E-01      -1.61845E-02
-     4                   -1.66139E-01       7.55123E-02
-     5                   -9.88461E-02      -4.28548E-02
-     6                   -5.04866E-02      -1.49380E-01
-6 0 *********** CCCS-phe-gln
-     1                   -5.53128E-01       7.10054E-01
-     2                    6.10555E-02       2.88718E-01
-     3                   -1.67463E-01      -3.61561E-02
-     4                    9.52812E-03       8.05631E-02
-     5                   -1.41053E-01       5.82288E-04
-     6                   -1.36401E-02      -5.26782E-02
-6 0 *********** CCCS-phe-asn
-     1                   -9.76155E-01       4.91425E-01
-     2                   -2.02354E-01       4.09462E-01
-     3                   -2.89774E-01      -3.94480E-02
-     4                   -7.07615E-02       4.76484E-02
-     5                   -1.18713E-01      -4.26408E-02
-     6                   -2.73394E-02      -1.44275E-01
-6 0 *********** CCCS-phe-glu
-     1                   -5.12362E-01       8.65667E-01
-     2                    6.87941E-02       2.59288E-01
-     3                   -1.12944E-01      -2.73526E-02
-     4                    1.76515E-02       1.00946E-01
-     5                   -1.21820E-01      -1.82981E-03
-     6                   -1.12696E-02      -2.95446E-02
-6 0 *********** CCCS-phe-asp
-     1                   -1.29226E+00       1.87274E-01
-     2                    8.66474E-02       5.02081E-01
-     3                   -2.01799E-01       3.13381E-02
-     4                   -9.88631E-02       9.26440E-02
-     5                   -1.39372E-01      -1.57149E-03
-     6                   -5.21250E-02      -1.95147E-01
-6 0 *********** CCCS-phe-his
-     1                   -8.31552E-01       8.41300E-01
-     2                   -3.21347E-01       3.17100E-01
-     3                   -2.74849E-01      -9.16845E-04
-     4                   -3.62619E-02       5.04124E-02
-     5                   -1.51347E-01      -3.46561E-02
-     6                   -2.06124E-02      -3.74396E-02
-6 0 *********** CCCS-phe-arg
-     1                   -2.59406E-01       6.48163E-01
-     2                    7.98773E-02       2.50510E-02
-     3                    1.10208E-02      -1.42972E-01
-     4                   -2.67348E-02       1.05750E-01
-     5                   -3.11528E-02      -4.20598E-02
-     6                   -4.18776E-02      -8.05745E-02
-6 0 *********** CCCS-phe-lys
-     1                   -2.97664E-01       6.37126E-01
-     2                    1.60797E-01      -5.88156E-02
-     3                    2.10598E-03      -9.88539E-02
-     4                    3.20552E-02       8.59916E-02
-     5                   -9.53357E-02      -4.25523E-02
-     6                    8.74750E-03      -2.68642E-02
-6 0 *********** CCCS-phe-pro
-     1                    2.15341E+00       1.14340E-01
-     2                   -4.88289E-01       4.75870E-01
-     3                   -8.75525E-01      -4.53977E-02
-     4                   -5.15634E-01       5.34940E-01
-     5                    2.17152E-01      -1.25030E-01
-     6                   -1.56500E-01      -6.35025E-01
-6 0 *********** CCCS-ile-cys
-     1                   -5.73011E-01       2.52405E-03
-     2                   -1.07437E-01       5.10441E-01
-     3                   -1.75866E-01      -6.95184E-02
-     4                   -1.53361E-01       1.05673E-01
-     5                   -3.27841E-02      -5.95557E-02
-     6                   -8.39226E-02      -3.25037E-01
-6 0 *********** CCCS-ile-met
-     1                   -5.18834E-01       2.25246E-01
-     2                    2.45879E-01       1.58040E-01
-     3                   -1.10918E-01       1.23421E-02
-     4                   -7.03527E-03       7.42941E-02
-     5                   -9.96143E-02      -9.48177E-03
-     6                   -1.73472E-02      -6.55431E-02
-6 0 *********** CCCS-ile-phe
-     1                   -5.09094E-01       3.25674E-01
-     2                    2.70363E-01       2.49135E-02
-     3                   -6.44719E-02      -3.72628E-02
-     4                    1.00078E-02       5.21076E-02
-     5                   -8.45311E-02      -2.69845E-02
-     6                   -4.43885E-03      -2.77091E-02
-6 0 *********** CCCS-ile-ile
-     1                   -5.81496E-01       2.84982E-01
-     2                    3.36025E-01       1.32887E-01
-     3                   -1.77483E-01       7.15057E-02
-     4                    6.04409E-02       5.98672E-02
-     5                   -1.52115E-01       7.84380E-03
-     6                    1.19657E-02       4.93603E-03
-6 0 *********** CCCS-ile-leu
-     1                   -5.30792E-01       3.05216E-01
-     2                    4.37190E-01       6.90465E-03
-     3                    5.56775E-02      -1.00981E-02
-     4                   -3.16785E-02       7.32942E-02
-     5                    6.18049E-02      -3.36712E-02
-     6                   -4.03159E-02      -3.42927E-02
-6 0 *********** CCCS-ile-val
-     1                   -5.49509E-01       2.96691E-01
-     2                    3.34550E-01       6.47504E-02
-     3                   -1.27608E-01       3.64371E-02
-     4                    2.38475E-02       6.44173E-02
-     5                   -9.98895E-02      -3.89407E-03
-     6                   -6.99273E-03      -3.24192E-03
-6 0 *********** CCCS-ile-trp
-     1                   -4.74263E-01       2.94535E-01
-     2                    2.33950E-01       9.58430E-02
-     3                   -6.29003E-02      -3.09844E-02
-     4                   -2.13975E-02       6.92349E-02
-     5                   -5.85647E-02      -2.73006E-02
-     6                   -2.36735E-02      -6.64104E-02
-6 0 *********** CCCS-ile-tyr
-     1                   -4.79586E-01       3.12223E-01
-     2                    2.27558E-01       4.36960E-02
-     3                   -3.68880E-02      -6.20833E-02
-     4                   -3.31701E-02       6.91398E-02
-     5                   -4.22499E-02      -3.78308E-02
-     6                   -2.94874E-02      -7.25669E-02
-6 0 *********** CCCS-ile-ala
-     1                   -6.12077E-01       6.76544E-03
-     2                    3.17361E-01       4.73605E-01
-     3                   -1.04502E-01       1.62438E-02
-     4                   -1.27505E-01       1.82777E-01
-     5                   -7.28617E-03      -2.51552E-02
-     6                   -1.07551E-01      -2.97104E-01
-6 0 *********** CCCS-ile-gly
+4 0 *********** CCCS-phe-thr
+     1                   -7.64567E-01       5.15089E-02
+     2                   -2.00158E-01      -1.03471E-01
+     3                    3.79001E-02      -1.05455E-01
+     4                   -3.12385E-02       2.81603E-02
+4 0 *********** CCCS-phe-ser
+     1                   -1.12981E+00      -7.16208E-01
+     2                    1.91507E-01       4.50295E-02
+     3                    1.90069E-01      -1.65163E-01
+     4                   -3.93849E-02       9.87696E-03
+4 0 *********** CCCS-phe-gln
+     1                   -7.94613E-01      -4.34063E-02
+     2                   -5.91753E-02      -1.15293E-01
+     3                   -2.44069E-02      -1.20060E-01
+     4                   -1.20418E-02       3.83564E-02
+4 0 *********** CCCS-phe-asn
+     1                   -8.98304E-01      -5.03805E-01
+     2                    1.72085E-01      -9.29972E-02
+     3                    9.05312E-02      -6.36999E-02
+     4                    1.59051E-02       3.47806E-02
+4 0 *********** CCCS-phe-glu
+     1                   -8.71997E-01       1.95591E-02
+     2                   -8.81181E-02      -8.83272E-02
+     3                   -4.08957E-02      -1.37569E-01
+     4                   -1.16297E-03       3.02536E-02
+4 0 *********** CCCS-phe-asp
+     1                   -9.94054E-01      -5.70525E-01
+     2                    1.72008E-01      -6.27533E-02
+     3                    1.05089E-01      -7.20248E-02
+     4                    1.66953E-02       2.56074E-02
+4 0 *********** CCCS-phe-his
+     1                   -8.75873E-01      -4.84068E-01
+     2                    1.65507E-01      -5.37154E-02
+     3                    1.55029E-01      -5.28101E-02
+     4                    1.71628E-02      -1.43560E-02
+4 0 *********** CCCS-phe-arg
+     1                   -5.76788E-01       1.88733E-01
+     2                   -1.78800E-01       8.30768E-02
+     3                   -3.94017E-02      -6.62495E-02
+     4                    2.87128E-03       2.73581E-02
+4 0 *********** CCCS-phe-lys
+     1                   -4.94552E-01       2.37310E-01
+     2                   -2.61761E-01       7.37263E-02
+     3                    1.27529E-02      -3.97466E-02
+     4                    2.80516E-03       3.62896E-02
+4 0 *********** CCCS-phe-pro
+     1                   -1.58954E+00      -4.98158E-01
+     2                    3.17655E-01       1.36275E-01
+     3                   -3.54154E-02      -4.99251E-01
+     4                   -9.54859E-02       1.19848E-01
+4 0 *********** CCCS-ile-cys
+     1                   -7.99072E-01      -5.88558E-01
+     2                    1.23647E-01      -3.55532E-03
+     3                    4.75751E-02      -8.07983E-02
+     4                    1.51485E-02      -1.48954E-03
+4 0 *********** CCCS-ile-met
+     1                   -6.12852E-01      -8.96823E-02
+     2                   -1.25015E-01      -4.06714E-02
+     3                    2.90473E-02      -1.99685E-02
+     4                   -1.74554E-02       3.34820E-02
+4 0 *********** CCCS-ile-phe
+     1                   -6.67701E-01      -3.50544E-02
+     2                   -1.10110E-01       7.16807E-02
+     3                   -5.44385E-02      -2.49255E-02
+     4                    3.62755E-02       5.45292E-02
+4 0 *********** CCCS-ile-ile
+     1                   -7.70788E-01      -1.34307E-01
+     2                   -1.27139E-01      -8.17419E-02
+     3                    2.84869E-02      -4.30272E-02
+     4                   -5.56717E-02       2.66720E-02
+4 0 *********** CCCS-ile-leu
+     1                   -5.80727E-01       1.31484E-01
+     2                   -3.01341E-01      -1.90859E-02
+     3                    3.30606E-02      -1.28841E-02
+     4                   -1.60604E-02       9.24141E-02
+4 0 *********** CCCS-ile-val
+     1                   -6.94111E-01      -7.08022E-02
+     2                   -1.94394E-01      -6.79855E-02
+     3                    3.72644E-02      -2.84876E-02
+     4                   -4.27067E-02       5.25059E-02
+4 0 *********** CCCS-ile-trp
+     1                   -7.17546E-01      -2.94128E-02
+     2                   -8.09592E-02       1.46264E-02
+     3                   -3.45915E-02      -2.71973E-02
+     4                    2.06150E-02       4.58232E-02
+4 0 *********** CCCS-ile-tyr
+     1                   -6.57428E-01      -3.53664E-02
+     2                   -9.94968E-02       7.16473E-02
+     3                   -5.42507E-02      -2.56544E-02
+     4                    3.84820E-02       5.48977E-02
+4 0 *********** CCCS-ile-ala
+     1                   -4.76455E-01      -1.00541E-01
+     2                   -1.74184E-01      -2.85022E-01
+     3                    3.73976E-02       3.22917E-02
+     4                   -7.65591E-02      -6.07851E-02
+4 0 *********** CCCS-ile-gly
      1                    0.00000E+00       0.00000E+00
      2                    0.00000E+00       0.00000E+00
      3                    0.00000E+00       0.00000E+00
      4                    0.00000E+00       0.00000E+00
-     5                    0.00000E+00       0.00000E+00
-     6                    0.00000E+00       0.00000E+00
-6 0 *********** CCCS-ile-thr
-     1                   -7.20520E-01       1.52370E-01
-     2                    4.47203E-01       3.06725E-01
-     3                   -1.70009E-01       6.15707E-02
-     4                    2.86504E-02       1.01161E-01
-     5                   -1.89243E-01       1.99947E-02
-     6                    2.18471E-03      -9.53606E-02
-6 0 *********** CCCS-ile-ser
-     1                   -7.07592E-01      -2.08315E-01
-     2                   -2.42370E-01       9.12389E-01
-     3                   -2.06028E-01      -8.03538E-02
-     4                   -2.46328E-01       1.14242E-01
-     5                    3.63014E-02      -1.19776E-01
-     6                   -1.16208E-01      -5.56712E-01
-6 0 *********** CCCS-ile-gln
-     1                   -5.26889E-01       1.35829E-01
-     2                    1.08716E-01       3.62910E-01
-     3                   -1.49245E-01       2.90572E-02
-     4                   -4.93779E-02       7.70785E-02
-     5                   -1.19565E-01      -6.65903E-03
-     6                   -3.08893E-02      -1.42120E-01
-6 0 *********** CCCS-ile-asn
-     1                   -4.85394E-01      -1.02890E-01
-     2                   -4.01240E-01       4.21931E-01
-     3                   -2.38066E-01      -1.31306E-01
-     4                   -1.23665E-01       6.40262E-02
-     5                   -6.81329E-04      -8.44120E-02
-     6                   -8.05069E-02      -3.41929E-01
-6 0 *********** CCCS-ile-glu
-     1                   -5.71877E-01       1.82794E-01
-     2                    2.13713E-01       3.64811E-01
-     3                   -1.51832E-01       5.95781E-02
-     4                   -3.44665E-02       8.61727E-02
-     5                   -1.11370E-01       2.90599E-03
-     6                   -3.08437E-02      -1.17011E-01
-6 0 *********** CCCS-ile-asp
-     1                   -5.30826E-01      -2.23806E-01
-     2                   -3.44451E-01       5.05943E-01
-     3                   -2.21175E-01      -1.70086E-03
-     4                   -1.05065E-01       3.92083E-02
-     5                   -7.58232E-02      -6.39607E-02
-     6                   -5.51117E-02      -2.89655E-01
-6 0 *********** CCCS-ile-his
-     1                   -4.52130E-01       4.77438E-02
-     2                   -3.06429E-01       3.64720E-01
-     3                   -3.27357E-01      -2.02378E-02
-     4                   -3.29100E-02       5.63917E-03
-     5                   -1.37403E-01      -3.13320E-02
-     6                   -6.97865E-03      -1.50268E-01
-6 0 *********** CCCS-ile-arg
-     1                   -4.55087E-01       2.59936E-01
-     2                    2.62757E-01       7.98537E-02
-     3                   -2.06894E-02      -2.45616E-02
-     4                   -3.82156E-02       8.20783E-02
-     5                   -2.32183E-02      -3.41068E-02
-     6                   -3.39236E-02      -7.34418E-02
-6 0 *********** CCCS-ile-lys
-     1                   -4.85284E-01       2.65430E-01
-     2                    3.31206E-01       4.23026E-02
-     3                   -3.64308E-02       3.02512E-03
-     4                    5.85108E-04       6.14099E-02
-     5                   -4.68705E-02      -2.19729E-02
-     6                   -1.38392E-02      -2.86941E-02
-6 0 *********** CCCS-ile-pro
-     1                    6.64786E-01       3.79192E-01
-     2                   -1.11100E+00      -5.06965E-01
-     3                   -7.33920E-01      -7.89389E-01
-     4                   -2.55024E-01       4.50527E-01
-     5                    2.66792E-01       2.10900E-01
-     6                   -1.43080E-01      -2.90779E-01
-6 0 *********** CCCS-leu-cys
-     1                   -8.40251E-01       1.00802E-01
-     2                   -8.16807E-02       4.20015E-01
-     3                   -2.16289E-01      -2.06175E-02
-     4                   -1.11132E-01       5.87930E-02
-     5                   -9.12802E-02      -3.83205E-02
-     6                   -5.20517E-02      -2.13383E-01
-6 0 *********** CCCS-leu-met
-     1                   -6.63069E-01       3.77457E-01
-     2                    2.12062E-01       1.23060E-01
-     3                   -9.30805E-02       3.43046E-02
-     4                   -1.60892E-02       8.21935E-02
-     5                   -1.17614E-01      -1.09955E-02
-     6                   -1.20346E-02      -2.90977E-02
-6 0 *********** CCCS-leu-phe
-     1                   -6.46549E-01       5.23379E-01
-     2                    1.99176E-01       1.78638E-02
-     3                   -3.20141E-02      -7.43670E-02
-     4                    1.56120E-02       7.30362E-02
-     5                   -8.81635E-02      -3.02478E-02
-     6                   -1.05236E-03      -2.87964E-02
-6 0 *********** CCCS-leu-ile
-     1                   -7.53106E-01       4.91008E-01
-     2                    3.01038E-01       5.96699E-02
-     3                   -1.36821E-01       1.28990E-01
-     4                    6.55114E-03       7.39211E-02
-     5                   -1.39762E-01       7.66045E-03
-     6                   -6.21255E-03       8.78048E-02
-6 0 *********** CCCS-leu-leu
-     1                   -6.38289E-01       4.66345E-01
-     2                    3.88354E-01       1.30425E-02
-     3                    1.07787E-01      -6.10914E-03
-     4                   -5.55110E-02       1.03077E-01
-     5                    6.76938E-02      -4.48706E-02
-     6                   -3.86635E-02      -3.86073E-02
-6 0 *********** CCCS-leu-val
-     1                   -7.14354E-01       4.90254E-01
-     2                    3.18672E-01       1.17585E-02
-     3                   -9.85575E-02       9.25170E-02
-     4                   -3.15035E-02       7.56187E-02
-     5                   -8.54301E-02      -3.04924E-03
-     6                   -2.68849E-02       6.21866E-02
-6 0 *********** CCCS-leu-trp
-     1                   -5.91617E-01       4.79218E-01
-     2                    1.55865E-01       9.49150E-02
-     3                   -2.59928E-02      -6.36427E-02
-     4                   -3.42631E-02       9.31772E-02
-     5                   -4.73945E-02      -3.49061E-02
-     6                   -2.89798E-02      -7.90483E-02
-6 0 *********** CCCS-leu-tyr
-     1                   -6.09338E-01       5.04880E-01
-     2                    1.52227E-01       4.22541E-02
-     3                   -9.30336E-04      -1.04882E-01
-     4                   -3.32304E-02       9.21869E-02
-     5                   -3.72053E-02      -4.23444E-02
-     6                   -3.07426E-02      -8.27124E-02
-6 0 *********** CCCS-leu-ala
-     1                   -7.38767E-01       7.96087E-02
-     2                    3.07720E-01       4.58239E-01
-     3                   -1.11960E-01       8.02842E-02
-     4                   -1.60821E-01       1.90180E-01
-     5                    1.51814E-03      -1.92657E-02
-     6                   -1.34659E-01      -2.40499E-01
-6 0 *********** CCCS-leu-gly
+4 0 *********** CCCS-ile-thr
+     1                   -7.47386E-01      -1.46975E-01
+     2                   -9.51584E-02      -1.29410E-01
+     3                    1.91541E-02      -1.92006E-02
+     4                   -5.86822E-02      -1.65503E-03
+4 0 *********** CCCS-ile-ser
+     1                   -9.94110E-01      -9.71102E-01
+     2                    2.52325E-01       2.10757E-01
+     3                    1.03093E-01      -2.16366E-01
+     4                    1.74220E-02       8.41007E-03
+4 0 *********** CCCS-ile-gln
+     1                   -7.57305E-01      -2.28078E-01
+     2                    2.23368E-02      -1.03830E-01
+     3                   -3.93002E-02      -6.68295E-02
+     4                   -3.18245E-02       1.14887E-02
+4 0 *********** CCCS-ile-asn
+     1                   -7.61152E-01      -7.05377E-01
+     2                    2.10926E-01       3.89055E-02
+     3                    2.44067E-02      -1.02457E-01
+     4                    5.35503E-02       3.20461E-02
+4 0 *********** CCCS-ile-glu
+     1                   -8.50983E-01      -1.89340E-01
+     2                    5.54311E-03      -9.61889E-02
+     3                   -4.10803E-02      -6.16716E-02
+     4                   -3.77471E-02       5.80756E-03
+4 0 *********** CCCS-ile-asp
+     1                   -8.52091E-01      -7.95489E-01
+     2                    2.15112E-01       8.00541E-02
+     3                    2.82425E-02      -1.16007E-01
+     4                    6.29191E-02       2.54734E-02
+4 0 *********** CCCS-ile-his
+     1                   -7.46169E-01      -6.79484E-01
+     2                    1.93835E-01       7.73916E-02
+     3                    9.23711E-02      -7.77609E-02
+     4                    5.89622E-02      -2.07259E-02
+4 0 *********** CCCS-ile-arg
+     1                   -6.03530E-01       4.49668E-02
+     2                   -1.50381E-01       1.57574E-02
+     3                    1.94766E-03      -2.86723E-02
+     4                   -9.81849E-03       3.56490E-02
+4 0 *********** CCCS-ile-lys
+     1                   -5.32611E-01       1.04805E-01
+     2                   -2.25289E-01      -1.27024E-02
+     3                    4.20610E-02       3.97173E-05
+     4                   -5.82282E-03       4.52674E-02
+4 0 *********** CCCS-ile-pro
+     1                   -1.66140E+00      -8.34673E-01
+     2                    5.62777E-01       2.67693E-01
+     3                   -1.53787E-01      -4.90724E-01
+     4                   -7.63610E-02       1.03160E-01
+4 0 *********** CCCS-leu-cys
+     1                   -8.83472E-01      -3.69309E-01
+     2                    1.30546E-01      -8.87150E-02
+     3                    1.24376E-01      -7.94938E-02
+     4                   -1.34697E-02       2.23745E-02
+4 0 *********** CCCS-leu-met
+     1                   -6.01407E-01       6.00353E-02
+     2                   -1.49399E-01      -6.36190E-02
+     3                    2.99718E-02      -6.02270E-02
+     4                   -1.27417E-02       5.22786E-02
+4 0 *********** CCCS-leu-phe
+     1                   -6.27773E-01       1.18058E-01
+     2                   -1.11521E-01       5.87123E-02
+     3                   -1.10639E-01      -4.50077E-02
+     4                    5.50946E-02       5.85454E-02
+4 0 *********** CCCS-leu-ile
+     1                   -7.59421E-01       7.79081E-02
+     2                   -1.70199E-01      -1.16861E-01
+     3                    3.22644E-02      -1.19301E-01
+     4                   -4.07583E-02       5.36117E-02
+4 0 *********** CCCS-leu-leu
+     1                   -5.18840E-01       2.89879E-01
+     2                   -3.31220E-01       8.23065E-03
+     3                   -2.64552E-02      -5.21540E-02
+     4                   -1.59381E-02       9.00404E-02
+4 0 *********** CCCS-leu-val
+     1                   -6.73797E-01       1.23189E-01
+     2                   -2.32712E-01      -8.68288E-02
+     3                    2.67392E-02      -9.91950E-02
+     4                   -3.09881E-02       7.45260E-02
+4 0 *********** CCCS-leu-trp
+     1                   -6.79078E-01       1.33816E-01
+     2                   -1.03038E-01      -9.55088E-03
+     3                   -6.76500E-02      -5.67908E-02
+     4                    3.96792E-02       5.27205E-02
+4 0 *********** CCCS-leu-tyr
+     1                   -6.19580E-01       1.12348E-01
+     2                   -1.00853E-01       5.77271E-02
+     3                   -1.06287E-01      -4.38666E-02
+     4                    5.70379E-02       6.01592E-02
+4 0 *********** CCCS-leu-ala
+     1                   -4.92916E-01       3.87462E-02
+     2                   -2.21693E-01      -2.82741E-01
+     3                    6.98050E-02      -2.62396E-02
+     4                   -6.80469E-02      -6.42838E-02
+4 0 *********** CCCS-leu-gly
      1                    0.00000E+00       0.00000E+00
      2                    0.00000E+00       0.00000E+00
      3                    0.00000E+00       0.00000E+00
      4                    0.00000E+00       0.00000E+00
-     5                    0.00000E+00       0.00000E+00
-     6                    0.00000E+00       0.00000E+00
-6 0 *********** CCCS-leu-thr
-     1                   -9.44976E-01       2.81662E-01
-     2                    4.57023E-01       2.69065E-01
-     3                   -1.67209E-01       1.24601E-01
-     4                   -1.53398E-03       8.22582E-02
-     5                   -1.92059E-01       2.92207E-02
-     6                   -6.80514E-03      -1.35932E-02
-6 0 *********** CCCS-leu-ser
-     1                   -1.08287E+00      -2.15647E-01
-     2                   -2.07611E-01       8.12190E-01
-     3                   -2.28541E-01       2.00641E-02
-     4                   -1.85992E-01       4.50519E-02
-     5                   -7.00618E-02      -6.68383E-02
-     6                   -6.21199E-02      -3.93147E-01
-6 0 *********** CCCS-leu-gln
-     1                   -6.98790E-01       2.70156E-01
-     2                    6.12661E-02       3.08678E-01
-     3                   -1.38534E-01       4.38656E-02
-     4                   -3.60664E-02       7.31595E-02
-     5                   -1.48461E-01      -3.28734E-03
-     6                   -1.77037E-02      -8.85479E-02
-6 0 *********** CCCS-leu-asn
-     1                   -7.54994E-01      -1.16709E-01
-     2                   -3.52580E-01       3.83384E-01
-     3                   -2.71652E-01      -1.20290E-01
-     4                   -1.15614E-01       6.27016E-03
-     5                   -5.33093E-02      -5.05946E-02
-     6                   -3.80107E-02      -2.60580E-01
-6 0 *********** CCCS-leu-glu
-     1                   -7.53419E-01       3.56209E-01
-     2                    1.53377E-01       2.96526E-01
-     3                   -1.26185E-01       8.40089E-02
-     4                   -4.22315E-02       9.01787E-02
-     5                   -1.29072E-01       9.33139E-04
-     6                   -2.31643E-02      -6.46703E-02
-6 0 *********** CCCS-leu-asp
-     1                   -8.66276E-01      -3.31253E-01
-     2                   -2.78418E-01       5.02737E-01
-     3                   -2.69254E-01       1.77367E-02
-     4                   -9.34069E-02       2.18574E-02
-     5                   -1.10387E-01      -5.72619E-02
-     6                   -3.09226E-02      -2.82398E-01
-6 0 *********** CCCS-leu-his
-     1                   -7.43431E-01       9.36579E-02
-     2                   -2.27067E-01       3.21488E-01
-     3                   -3.82464E-01      -4.32883E-02
-     4                   -6.49708E-02       1.42101E-02
-     5                   -1.14016E-01      -4.26873E-02
-     6                   -8.45458E-03      -1.53789E-01
-6 0 *********** CCCS-leu-arg
-     1                   -5.52704E-01       4.13274E-01
-     2                    2.09452E-01       7.23066E-02
-     3                    1.45104E-02      -2.16023E-02
-     4                   -4.58486E-02       1.03337E-01
-     5                   -3.15514E-02      -4.09788E-02
-     6                   -2.81009E-02      -7.00674E-02
-6 0 *********** CCCS-leu-lys
-     1                   -5.85557E-01       4.08022E-01
-     2                    2.94199E-01       3.78251E-02
-     3                   -8.05245E-03       1.87303E-02
-     4                   -9.35505E-03       7.69004E-02
-     5                   -5.36147E-02      -2.46563E-02
-     6                   -1.00591E-02      -6.38502E-03
-6 0 *********** CCCS-leu-pro
-     1                    9.37267E-01       1.09257E+00
-     2                   -1.28178E+00      -1.32431E-01
-     3                   -8.40609E-01      -6.47204E-01
-     4                   -2.62117E-01       3.61860E-01
-     5                    3.22252E-01       8.87552E-02
-     6                   -1.22798E-01      -2.75118E-01
-6 0 *********** CCCS-val-cys
-     1                   -9.31733E-01       7.95694E-01
-     2                   -1.09754E-01       2.73388E-01
-     3                   -1.94723E-01      -2.57618E-02
-     4                   -5.31735E-02       8.76989E-02
-     5                   -1.61679E-01      -1.94824E-02
-     6                   -2.07609E-02      -5.05500E-02
-6 0 *********** CCCS-val-met
-     1                   -4.68807E-01       6.91549E-01
-     2                    9.89204E-02       5.77414E-02
-     3                   -6.82308E-02      -4.24866E-02
-     4                    2.04072E-02       1.02593E-01
-     5                   -1.30538E-01      -1.96040E-02
-     6                    1.54853E-03      -7.85266E-03
-6 0 *********** CCCS-val-phe
-     1                   -3.28219E-01       8.59353E-01
-     2                   -2.46470E-02       1.72249E-02
-     3                   -5.02301E-02      -1.74244E-01
-     4                   -1.78072E-02       7.96368E-02
-     5                   -5.19923E-02      -3.08529E-02
-     6                   -4.26532E-02      -2.91724E-02
-6 0 *********** CCCS-val-ile
-     1                   -4.86424E-01       8.87967E-01
-     2                    6.83523E-02      -1.21687E-02
-     3                   -8.91055E-03      -1.28102E-02
-     4                    5.57300E-02       1.54714E-01
-     5                   -1.88677E-01      -4.01679E-02
-     6                    4.39675E-02       4.29683E-03
-6 0 *********** CCCS-val-leu
-     1                   -3.07630E-01       7.12302E-01
-     2                    2.24875E-01      -1.01911E-01
-     3                    1.14643E-01      -1.07445E-01
-     4                   -5.95384E-03       1.13843E-01
-     5                   -4.42700E-03      -6.75108E-02
-     6                   -5.53945E-03      -3.57943E-02
-6 0 *********** CCCS-val-val
-     1                   -4.29242E-01       8.24832E-01
-     2                    8.22405E-02      -7.97123E-02
-     3                    3.27294E-02      -1.75155E-02
-     4                    3.95067E-03       1.56381E-01
-     5                   -1.36706E-01      -5.62789E-02
-     6                    2.41571E-02       2.81685E-03
-6 0 *********** CCCS-val-trp
-     1                   -3.14388E-01       8.13012E-01
-     2                    1.70565E-02       8.36171E-02
-     3                   -9.16184E-02      -1.18553E-01
-     4                    4.45647E-03       7.18890E-02
-     5                   -8.61243E-02      -2.17649E-02
-     6                   -2.33130E-02      -2.14881E-02
-6 0 *********** CCCS-val-tyr
-     1                   -3.12025E-01       8.26923E-01
-     2                   -5.11317E-02       5.88251E-02
-     3                   -3.32706E-02      -2.08271E-01
-     4                   -6.58936E-02       1.02342E-01
-     5                    4.60532E-03      -4.42193E-02
-     6                   -7.63638E-02      -9.41839E-02
-6 0 *********** CCCS-val-ala
-     1                   -6.59296E-01       3.43805E-01
-     2                    3.04834E-01       2.74204E-01
-     3                    2.42929E-02       1.97779E-02
-     4                   -1.53481E-01       1.75727E-01
-     5                    7.10213E-02      -3.60654E-02
-     6                   -1.13199E-01      -1.77736E-01
-6 0 *********** CCCS-val-gly
+4 0 *********** CCCS-leu-thr
+     1                   -7.48126E-01       5.36400E-02
+     2                   -1.36944E-01      -1.66974E-01
+     3                    3.79913E-02      -8.60512E-02
+     4                   -5.13726E-02       2.28052E-02
+4 0 *********** CCCS-leu-ser
+     1                   -1.15042E+00      -7.04513E-01
+     2                    3.26201E-01       1.12553E-01
+     3                    1.49148E-01      -1.77258E-01
+     4                    1.05327E-02       1.48867E-02
+4 0 *********** CCCS-leu-gln
+     1                   -7.72562E-01      -4.87872E-02
+     2                   -4.88318E-03      -1.43881E-01
+     3                   -1.59783E-02      -1.17718E-01
+     4                   -2.80108E-02       2.86915E-02
+4 0 *********** CCCS-leu-asn
+     1                   -8.87326E-01      -5.02879E-01
+     2                    2.51793E-01      -3.85589E-02
+     3                    7.67035E-02      -6.57596E-02
+     4                    4.15438E-02       2.99316E-02
+4 0 *********** CCCS-leu-glu
+     1                   -8.47484E-01       1.78466E-02
+     2                   -3.32501E-02      -1.40402E-01
+     3                   -3.12201E-02      -1.26185E-01
+     4                   -2.13970E-02       2.31718E-02
+4 0 *********** CCCS-leu-asp
+     1                   -9.93265E-01      -5.60702E-01
+     2                    2.77596E-01      -1.04388E-02
+     3                    7.34092E-02      -7.85378E-02
+     4                    5.41183E-02       2.29368E-02
+4 0 *********** CCCS-leu-his
+     1                   -8.46472E-01      -4.84671E-01
+     2                    2.20827E-01      -1.54265E-02
+     3                    1.43643E-01      -3.01633E-02
+     4                    4.99535E-02      -2.51100E-02
+4 0 *********** CCCS-leu-arg
+     1                   -5.57785E-01       1.85912E-01
+     2                   -1.76423E-01       1.42674E-02
+     3                   -3.34123E-02      -5.84849E-02
+     4                   -1.83894E-05       3.72004E-02
+4 0 *********** CCCS-leu-lys
+     1                   -4.86399E-01       2.34143E-01
+     2                   -2.51865E-01      -3.85145E-03
+     3                    1.29808E-02      -2.60015E-02
+     4                   -1.91373E-03       5.05694E-02
+4 0 *********** CCCS-leu-pro
+     1                   -1.67903E+00      -4.70773E-01
+     2                    5.54447E-01       8.50613E-02
+     3                   -1.34828E-01      -4.71213E-01
+     4                   -2.44529E-02       7.41320E-02
+4 0 *********** CCCS-val-cys
+     1                   -8.11321E-01      -5.17223E-01
+     2                    1.51724E-01      -1.99653E-02
+     3                    6.31270E-02      -6.52135E-02
+     4                    5.14056E-03      -1.25929E-03
+4 0 *********** CCCS-val-met
+     1                   -6.01096E-01      -4.45278E-02
+     2                   -1.13496E-01      -6.61089E-02
+     3                    3.02441E-02      -2.41046E-02
+     4                   -1.84852E-02       3.38525E-02
+4 0 *********** CCCS-val-phe
+     1                   -6.42676E-01       1.42475E-02
+     2                   -1.06398E-01       4.14502E-02
+     3                   -6.27418E-02      -3.39537E-02
+     4                    3.33549E-02       5.44284E-02
+4 0 *********** CCCS-val-ile
+     1                   -7.58454E-01      -6.72337E-02
+     2                   -1.10880E-01      -1.16333E-01
+     3                    3.27005E-02      -5.39716E-02
+     4                   -5.04593E-02       2.90219E-02
+4 0 *********** CCCS-val-leu
+     1                   -5.60959E-01       1.79672E-01
+     2                   -2.92865E-01      -4.58013E-02
+     3                    1.71482E-02      -2.37541E-02
+     4                   -1.52076E-02       8.04829E-02
+4 0 *********** CCCS-val-val
+     1                   -6.80817E-01      -9.47510E-03
+     2                   -1.78723E-01      -1.00930E-01
+     3                    3.64941E-02      -4.04977E-02
+     4                   -3.93449E-02       5.11311E-02
+4 0 *********** CCCS-val-trp
+     1                   -6.93612E-01       2.05325E-02
+     2                   -7.83321E-02      -1.61338E-02
+     3                   -3.68244E-02      -3.41858E-02
+     4                    1.92010E-02       4.64430E-02
+4 0 *********** CCCS-val-tyr
+     1                   -6.32868E-01       1.15912E-02
+     2                   -9.66461E-02       4.26149E-02
+     3                   -6.11962E-02      -3.36105E-02
+     4                    3.45472E-02       5.48246E-02
+4 0 *********** CCCS-val-ala
+     1                   -4.80804E-01      -6.01286E-02
+     2                   -1.51599E-01      -2.89045E-01
+     3                    4.55108E-02       1.82308E-02
+     4                   -6.30640E-02      -5.31570E-02
+4 0 *********** CCCS-val-gly
      1                    0.00000E+00       0.00000E+00
      2                    0.00000E+00       0.00000E+00
      3                    0.00000E+00       0.00000E+00
      4                    0.00000E+00       0.00000E+00
-     5                    0.00000E+00       0.00000E+00
-     6                    0.00000E+00       0.00000E+00
-6 0 *********** CCCS-val-thr
-     1                   -7.47951E-01       6.75964E-01
-     2                    3.21877E-01       4.09560E-02
-     3                   -1.36681E-02       6.10249E-02
-     4                   -5.47045E-02       1.35170E-01
-     5                   -8.81747E-02      -1.86486E-02
-     6                   -2.58343E-02       2.25461E-02
-6 0 *********** CCCS-val-ser
-     1                   -1.42726E+00       1.08638E+00
-     2                   -2.04211E-01       5.57211E-01
-     3                   -2.52679E-01      -8.66213E-02
-     4                   -1.28479E-01       5.26400E-02
-     5                   -1.00717E-01      -4.21256E-02
-     6                   -3.41090E-02      -1.28864E-01
-6 0 *********** CCCS-val-gln
-     1                   -5.90631E-01       7.02754E-01
-     2                    3.32836E-02       2.86757E-01
-     3                   -1.69451E-01      -3.69050E-02
-     4                    5.87834E-03       8.14178E-02
-     5                   -1.47893E-01       6.51650E-04
-     6                   -1.36200E-02      -5.65464E-02
-6 0 *********** CCCS-val-asn
-     1                   -1.01693E+00       4.69995E-01
-     2                   -2.43651E-01       3.57862E-01
-     3                   -2.75440E-01      -6.71032E-02
-     4                   -6.00956E-02       3.50603E-02
-     5                   -1.11978E-01      -4.30591E-02
-     6                   -2.24426E-02      -1.33332E-01
-6 0 *********** CCCS-val-glu
-     1                   -5.59980E-01       8.65508E-01
-     2                    4.11141E-02       2.62655E-01
-     3                   -1.22103E-01      -2.42915E-02
-     4                    9.34924E-03       1.04475E-01
-     5                   -1.32434E-01      -9.42781E-04
-     6                   -1.35726E-02      -2.83718E-02
-6 0 *********** CCCS-val-asp
-     1                   -1.31348E+00       1.44330E-01
-     2                    4.79496E-02       4.85842E-01
-     3                   -2.14355E-01       2.04123E-02
-     4                   -8.99395E-02       6.82523E-02
-     5                   -1.45692E-01      -9.49633E-03
-     6                   -3.69758E-02      -1.81553E-01
-6 0 *********** CCCS-val-his
-     1                   -8.99073E-01       8.53730E-01
-     2                   -3.73013E-01       2.49257E-01
-     3                   -2.52540E-01      -4.56975E-02
-     4                   -2.56035E-02       5.33466E-02
-     5                   -1.41568E-01      -3.64147E-02
-     6                   -2.02090E-02      -3.58438E-02
-6 0 *********** CCCS-val-arg
-     1                   -3.02527E-01       6.43574E-01
-     2                    8.91040E-02       3.91895E-02
-     3                    1.34633E-02      -1.18997E-01
-     4                   -3.33846E-02       1.12908E-01
-     5                   -3.14435E-02      -4.40267E-02
-     6                   -3.86711E-02      -7.78766E-02
-6 0 *********** CCCS-val-lys
-     1                   -3.39807E-01       6.29389E-01
-     2                    1.75850E-01      -3.66938E-02
-     3                   -1.10228E-05      -7.12032E-02
-     4                    2.48918E-02       9.08821E-02
-     5                   -9.22117E-02      -4.10071E-02
-     6                    8.92198E-03      -1.86038E-02
-6 0 *********** CCCS-val-pro
-     1                    3.21307E+00      -3.94220E-02
-     2                   -2.78755E-02       1.89446E-02
-     3                   -9.87983E-01      -2.92751E-01
-     4                   -7.55573E-01       6.16164E-01
-     5                    1.74247E-01       9.52974E-02
-     6                   -8.93030E-02      -4.86632E-01
-6 0 *********** CCCS-trp-cys
-     1                   -3.97134E-01       1.05061E+00
-     2                   -3.85648E-03       3.02391E-01
-     3                   -1.82440E-01       1.13105E-03
-     4                   -3.77466E-02       9.38833E-02
-     5                   -1.30142E-01      -1.04941E-02
-     6                   -2.80018E-02       3.77225E-03
-6 0 *********** CCCS-trp-met
-     1                    1.82023E-02       6.93022E-01
-     2                   -2.85857E-03       6.82080E-02
-     3                   -1.42618E-01      -1.22356E-01
-     4                    2.77510E-02       4.43934E-02
-     5                   -1.12740E-01      -2.48754E-02
-     6                   -7.00662E-03      -1.75459E-02
-6 0 *********** CCCS-trp-phe
-     1                    2.31905E-01       7.43031E-01
-     2                   -1.28161E-01       1.38385E-01
-     3                   -1.80478E-01      -1.48245E-01
-     4                   -8.12194E-02       7.04150E-02
-     5                   -5.61558E-02      -4.95481E-02
-     6                   -5.20948E-02      -8.44131E-02
-6 0 *********** CCCS-trp-ile
-     1                    9.75949E-02       8.35541E-01
-     2                   -2.57778E-02       1.05144E-01
-     3                   -1.78553E-01      -1.77678E-01
-     4                    1.23933E-01       1.57000E-02
-     5                   -1.50275E-01       4.01914E-03
-     6                    1.32825E-02       3.38209E-03
-6 0 *********** CCCS-trp-leu
-     1                    2.15784E-01       6.26957E-01
-     2                   -6.18246E-02      -1.33064E-01
-     3                   -1.39062E-01      -2.60829E-01
-     4                    1.47643E-02       1.23307E-02
-     5                   -1.42165E-01      -3.58314E-02
-     6                   -3.04756E-02      -2.27094E-02
-6 0 *********** CCCS-trp-val
-     1                    1.25631E-01       7.59136E-01
-     2                   -8.43207E-02       4.63817E-02
-     3                   -1.45060E-01      -2.05638E-01
-     4                    1.03299E-01       2.86576E-02
-     5                   -1.33009E-01       3.21596E-03
-     6                   -5.07361E-03      -1.32676E-02
-6 0 *********** CCCS-trp-trp
-     1                    1.77647E-01       7.20610E-01
-     2                   -8.40165E-03       1.15882E-01
-     3                   -2.17606E-01      -8.09954E-02
-     4                    1.16264E-02       4.29526E-02
-     5                   -1.55612E-01      -2.75210E-02
-     6                    3.17444E-03      -1.44132E-02
-6 0 *********** CCCS-trp-tyr
-     1                    2.24103E-01       7.14455E-01
-     2                   -1.26090E-01       1.67622E-01
-     3                   -1.68541E-01      -1.53912E-01
-     4                   -1.12549E-01       9.01766E-02
-     5                   -2.26787E-02      -6.11012E-02
-     6                   -6.91377E-02      -1.23264E-01
-6 0 *********** CCCS-trp-ala
-     1                   -2.67774E-01       5.54286E-01
-     2                    1.62497E-01      -5.38060E-02
-     3                    5.97171E-02      -1.50107E-01
-     4                   -2.97727E-02       1.02047E-01
-     5                    1.32197E-02      -6.16920E-02
-     6                   -3.67700E-02      -8.49759E-02
-6 0 *********** CCCS-trp-gly
+4 0 *********** CCCS-val-thr
+     1                   -7.41105E-01      -8.58838E-02
+     2                   -7.65292E-02      -1.56129E-01
+     3                    2.61954E-02      -3.03294E-02
+     4                   -5.35762E-02       3.18180E-03
+4 0 *********** CCCS-val-ser
+     1                   -1.03479E+00      -8.80148E-01
+     2                    2.99630E-01       2.10209E-01
+     3                    1.08220E-01      -1.97563E-01
+     4                    1.03976E-02       1.23403E-02
+4 0 *********** CCCS-val-gln
+     1                   -7.52281E-01      -1.75271E-01
+     2                    3.61440E-02      -1.19884E-01
+     3                   -2.25685E-02      -7.45521E-02
+     4                   -3.14194E-02       1.38717E-02
+4 0 *********** CCCS-val-asn
+     1                   -7.89163E-01      -6.41908E-01
+     2                    2.38744E-01       3.99889E-02
+     3                    3.67868E-02      -8.34565E-02
+     4                    4.36729E-02       2.55220E-02
+4 0 *********** CCCS-val-glu
+     1                   -8.39244E-01      -1.26711E-01
+     2                    1.81508E-02      -1.21894E-01
+     3                   -2.83981E-02      -7.34440E-02
+     4                   -3.31335E-02       1.08919E-02
+4 0 *********** CCCS-val-asp
+     1                   -8.85374E-01      -7.18477E-01
+     2                    2.56118E-01       7.91874E-02
+     3                    3.64225E-02      -1.01706E-01
+     4                    5.26699E-02       2.33682E-02
+4 0 *********** CCCS-val-his
+     1                   -7.62378E-01      -6.17991E-01
+     2                    2.12535E-01       6.59066E-02
+     3                    9.61069E-02      -5.06113E-02
+     4                    5.03004E-02      -2.14882E-02
+4 0 *********** CCCS-val-arg
+     1                   -5.82822E-01       8.66612E-02
+     2                   -1.48760E-01      -1.05968E-02
+     3                   -3.89609E-03      -3.52453E-02
+     4                   -6.76220E-03       3.38389E-02
+4 0 *********** CCCS-val-lys
+     1                   -5.15770E-01       1.41804E-01
+     2                   -2.18761E-01      -3.71672E-02
+     3                    3.18685E-02      -4.50041E-03
+     4                   -6.12151E-03       4.17786E-02
+4 0 *********** CCCS-val-pro
+     1                   -1.69771E+00      -7.30645E-01
+     2                    6.21176E-01       2.56416E-01
+     3                   -1.48812E-01      -5.14417E-01
+     4                   -7.45039E-02       1.45455E-01
+4 0 *********** CCCS-trp-cys
+     1                   -8.77762E-01      -4.48673E-01
+     2                    1.40893E-02      -6.78055E-02
+     3                    1.30039E-01      -1.09771E-01
+     4                   -2.48853E-02       4.66347E-02
+4 0 *********** CCCS-trp-met
+     1                   -6.30061E-01       1.32246E-02
+     2                   -1.77339E-01       2.36419E-02
+     3                    3.20545E-02      -7.16448E-02
+     4                   -3.91275E-03       4.19304E-02
+4 0 *********** CCCS-trp-phe
+     1                   -6.85702E-01       6.67469E-02
+     2                   -8.95124E-02       1.59155E-01
+     3                   -9.94553E-02      -4.30629E-02
+     4                    4.97309E-02       4.48958E-02
+4 0 *********** CCCS-trp-ile
+     1                   -7.87149E-01      -4.93625E-03
+     2                   -2.22227E-01       1.19320E-02
+     3                    2.44076E-02      -1.31783E-01
+     4                   -2.27316E-02       3.93693E-02
+4 0 *********** CCCS-trp-leu
+     1                   -5.40530E-01       2.29644E-01
+     2                   -3.27799E-01       1.50827E-01
+     3                   -1.96314E-02      -4.78857E-02
+     4                   -1.73037E-02       5.22990E-02
+4 0 *********** CCCS-trp-val
+     1                   -7.01424E-01       4.61020E-02
+     2                   -2.71200E-01       4.65081E-02
+     3                    2.58690E-02      -1.07495E-01
+     4                   -1.61709E-02       4.94049E-02
+4 0 *********** CCCS-trp-trp
+     1                   -7.28796E-01       8.42478E-02
+     2                   -9.68316E-02       8.60848E-02
+     3                   -6.51644E-02      -6.08109E-02
+     4                    4.07017E-02       4.06057E-02
+4 0 *********** CCCS-trp-tyr
+     1                   -6.76477E-01       6.48958E-02
+     2                   -7.80312E-02       1.52082E-01
+     3                   -9.69848E-02      -4.24221E-02
+     4                    5.31404E-02       4.74066E-02
+4 0 *********** CCCS-trp-ala
+     1                   -4.85783E-01      -6.57016E-03
+     2                   -3.34110E-01      -2.08892E-01
+     3                    6.33967E-02      -2.88700E-02
+     4                   -3.46260E-02      -4.54350E-02
+4 0 *********** CCCS-trp-gly
      1                    0.00000E+00       0.00000E+00
      2                    0.00000E+00       0.00000E+00
      3                    0.00000E+00       0.00000E+00
      4                    0.00000E+00       0.00000E+00
-     5                    0.00000E+00       0.00000E+00
-     6                    0.00000E+00       0.00000E+00
-6 0 *********** CCCS-trp-thr
-     1                   -1.33711E-01       8.17432E-01
-     2                   -1.02112E-02      -9.19769E-02
-     3                    4.19834E-02      -1.79869E-01
-     4                   -9.29733E-03       1.05978E-01
-     5                   -2.01058E-02      -4.84127E-02
-     6                   -3.48484E-02      -3.62224E-02
-6 0 *********** CCCS-trp-ser
-     1                   -6.89338E-01       1.52558E+00
-     2                    1.70338E-03       5.33969E-01
-     3                   -1.21646E-01      -4.78040E-02
-     4                   -3.17402E-01       2.32192E-01
-     5                    9.22405E-02      -7.06805E-02
-     6                   -1.87593E-01      -1.64748E-01
-6 0 *********** CCCS-trp-gln
-     1                   -1.12832E-01       7.85502E-01
-     2                    9.54529E-02       2.06424E-01
-     3                   -1.28797E-01      -2.71431E-02
-     4                   -4.92651E-02       8.04872E-02
-     5                   -7.21551E-02      -3.04355E-02
-     6                   -3.21518E-02      -3.10111E-02
-6 0 *********** CCCS-trp-asn
-     1                   -6.86239E-01       8.42747E-01
-     2                    2.69186E-02       4.03207E-01
-     3                   -1.94512E-01       6.01381E-02
-     4                   -1.02355E-01       8.87088E-02
-     5                   -1.26219E-01      -1.27314E-02
-     6                   -4.63795E-02      -3.84224E-02
-6 0 *********** CCCS-trp-glu
-     1                    1.44529E-02       9.00922E-01
-     2                    7.20218E-02       2.08210E-01
-     3                   -1.08150E-01      -6.56768E-02
-     4                   -3.40755E-02       7.66866E-02
-     5                   -6.10424E-02      -3.39727E-02
-     6                   -2.86226E-02      -3.32357E-02
-6 0 *********** CCCS-trp-asp
-     1                   -1.02470E+00       7.22539E-01
-     2                    2.12162E-01       2.74323E-01
-     3                   -4.62482E-02      -2.96736E-02
-     4                   -1.77971E-01       1.60746E-01
-     5                    5.32729E-02      -4.00140E-02
-     6                   -1.18745E-01      -1.35881E-01
-6 0 *********** CCCS-trp-his
-     1                   -4.22600E-01       1.06516E+00
-     2                   -1.05595E-01       5.03339E-01
-     3                   -2.42471E-01       1.75686E-02
-     4                   -6.37491E-02       7.36291E-02
-     5                   -1.68057E-01      -1.00104E-02
-     6                   -2.17606E-02      -4.53861E-02
-6 0 *********** CCCS-trp-arg
-     1                    1.47244E-01       5.70904E-01
-     2                   -4.13970E-02       4.66966E-02
-     3                   -1.21413E-01      -1.84092E-01
-     4                   -5.57780E-02       5.98553E-02
-     5                   -4.10924E-02      -4.84950E-02
-     6                   -5.42543E-02      -9.47073E-02
-6 0 *********** CCCS-trp-lys
-     1                    1.13950E-01       5.69648E-01
-     2                   -1.84162E-02      -4.75211E-02
-     3                   -1.56160E-01      -1.82586E-01
-     4                    2.97052E-02       2.50834E-02
-     5                   -1.35742E-01      -2.73430E-02
-     6                   -1.16050E-02      -2.35796E-02
-6 0 *********** CCCS-trp-pro
-     1                    2.23324E+00      -1.42887E+00
-     2                    3.07739E-01       1.78965E-01
-     3                   -2.86215E-01       1.28548E-02
-     4                   -9.97448E-02       6.25659E-01
-     5                    3.17447E-01      -1.17601E-01
-     6                   -1.94426E-01      -8.11239E-01
-6 0 *********** CCCS-tyr-cys
-     1                   -8.74910E-01       8.12394E-01
-     2                   -7.70954E-02       3.01194E-01
-     3                   -1.99725E-01      -1.16268E-02
-     4                   -5.14576E-02       9.50848E-02
-     5                   -1.64644E-01      -1.04927E-02
-     6                   -2.62137E-02      -4.41084E-02
-6 0 *********** CCCS-tyr-met
-     1                   -4.21087E-01       7.03401E-01
-     2                    9.26359E-02       4.87118E-02
-     3                   -6.54305E-02      -6.12420E-02
-     4                    3.22947E-02       9.75565E-02
-     5                   -1.24815E-01      -1.75518E-02
-     6                    2.02043E-03      -1.58925E-02
-6 0 *********** CCCS-tyr-phe
-     1                   -2.64457E-01       8.61701E-01
-     2                   -3.63555E-02       1.83615E-02
-     3                   -6.58356E-02      -1.85778E-01
-     4                   -2.41505E-02       7.04592E-02
-     5                   -5.10864E-02      -3.38210E-02
-     6                   -4.53203E-02      -3.36515E-02
-6 0 *********** CCCS-tyr-ile
-     1                   -4.26569E-01       8.95743E-01
-     2                    5.63556E-02      -1.49566E-02
-     3                   -2.37221E-03      -4.50355E-02
-     4                    8.15204E-02       1.45289E-01
-     5                   -1.78474E-01      -3.41528E-02
-     6                    4.58348E-02       1.18181E-04
-6 0 *********** CCCS-tyr-leu
-     1                   -2.53351E-01       7.22150E-01
-     2                    1.96335E-01      -1.35416E-01
-     3                    1.10728E-01      -1.45961E-01
-     4                    2.26006E-03       1.05097E-01
-     5                   -1.74685E-02      -6.96317E-02
-     6                   -6.34319E-03      -4.24044E-02
-6 0 *********** CCCS-tyr-val
-     1                   -3.73573E-01       8.35714E-01
-     2                    5.96991E-02      -9.02958E-02
-     3                    4.04047E-02      -5.07499E-02
-     4                    2.90275E-02       1.52315E-01
-     5                   -1.34453E-01      -5.36123E-02
-     6                    2.86081E-02      -8.52329E-03
-6 0 *********** CCCS-tyr-trp
-     1                   -2.59607E-01       8.14954E-01
-     2                    1.78745E-02       7.89787E-02
-     3                   -1.03772E-01      -1.24602E-01
-     4                    6.81744E-03       6.32072E-02
-     5                   -9.08015E-02      -2.25481E-02
-     6                   -2.18776E-02      -1.78094E-02
-6 0 *********** CCCS-tyr-tyr
-     1                   -2.50521E-01       8.28663E-01
-     2                   -5.99588E-02       6.13240E-02
-     3                   -5.03925E-02      -2.17278E-01
-     4                   -7.22479E-02       9.34489E-02
-     5                    4.84293E-03      -4.72076E-02
-     6                   -7.85830E-02      -9.20778E-02
-6 0 *********** CCCS-tyr-ala
-     1                   -6.33522E-01       3.71638E-01
-     2                    3.11053E-01       2.28452E-01
-     3                    6.05647E-02       1.78918E-03
-     4                   -1.39879E-01       1.74405E-01
-     5                    8.54206E-02      -4.45713E-02
-     6                   -1.01848E-01      -1.69962E-01
-6 0 *********** CCCS-tyr-gly
+4 0 *********** CCCS-trp-thr
+     1                   -7.62215E-01      -1.66209E-02
+     2                   -2.05828E-01      -6.25774E-02
+     3                    3.09343E-02      -9.31738E-02
+     4                   -2.80790E-02       1.68598E-02
+4 0 *********** CCCS-trp-ser
+     1                   -1.03154E+00      -7.94259E-01
+     2                    1.02630E-01       4.54645E-02
+     3                    1.91038E-01      -1.62561E-01
+     4                   -3.94659E-02       3.14862E-03
+4 0 *********** CCCS-trp-gln
+     1                   -7.87206E-01      -9.82181E-02
+     2                   -7.02570E-02      -8.76610E-02
+     3                   -3.43813E-02      -1.09824E-01
+     4                   -7.50564E-03       3.42076E-02
+4 0 *********** CCCS-trp-asn
+     1                   -8.38710E-01      -5.63729E-01
+     2                    1.18971E-01      -8.41619E-02
+     3                    8.62810E-02      -7.55688E-02
+     4                    1.21475E-02       4.06533E-02
+4 0 *********** CCCS-trp-glu
+     1                   -8.70081E-01      -4.81074E-02
+     2                   -9.38332E-02      -4.96216E-02
+     3                   -4.83154E-02      -1.25695E-01
+     4                    1.54378E-04       2.43171E-02
+4 0 *********** CCCS-trp-asp
+     1                   -9.21223E-01      -6.43630E-01
+     2                    1.00987E-01      -4.96197E-02
+     3                    1.07722E-01      -8.08610E-02
+     4                    1.17774E-02       2.99547E-02
+4 0 *********** CCCS-trp-his
+     1                   -8.31417E-01      -5.39018E-01
+     2                    1.27308E-01      -3.60611E-02
+     3                    1.50432E-01      -7.61718E-02
+     4                    1.07643E-02      -5.57927E-03
+4 0 *********** CCCS-trp-arg
+     1                   -5.93732E-01       1.45068E-01
+     2                   -1.68473E-01       1.09384E-01
+     3                   -3.23216E-02      -6.11325E-02
+     4                   -2.80306E-03       2.38843E-02
+4 0 *********** CCCS-trp-lys
+     1                   -5.08905E-01       1.95584E-01
+     2                   -2.53051E-01       9.98052E-02
+     3                    2.09620E-02      -3.54569E-02
+     4                   -2.35324E-03       2.99840E-02
+4 0 *********** CCCS-trp-pro
+     1                   -1.44668E+00      -5.89494E-01
+     2                    1.83382E-01       1.54639E-01
+     3                   -5.66479E-03      -4.45790E-01
+     4                   -9.42532E-02       7.55533E-02
+4 0 *********** CCCS-tyr-cys
+     1                   -9.09006E-01      -3.79759E-01
+     2                    4.91124E-02      -9.52209E-02
+     3                    1.43726E-01      -1.01207E-01
+     4                   -2.96906E-02       4.71193E-02
+4 0 *********** CCCS-tyr-met
+     1                   -6.22207E-01       5.78449E-02
+     2                   -1.75559E-01      -5.22250E-03
+     3                    3.06699E-02      -7.62937E-02
+     4                   -2.83009E-03       4.88203E-02
+4 0 *********** CCCS-tyr-phe
+     1                   -6.63789E-01       1.13326E-01
+     2                   -9.63951E-02       1.28701E-01
+     3                   -1.13383E-01      -4.57057E-02
+     4                    5.77765E-02       4.72835E-02
+4 0 *********** CCCS-tyr-ile
+     1                   -7.80595E-01       6.65728E-02
+     2                   -2.19900E-01      -3.24672E-02
+     3                    2.60002E-02      -1.44710E-01
+     4                   -2.05834E-02       5.11673E-02
+4 0 *********** CCCS-tyr-leu
+     1                   -5.21881E-01       2.84544E-01
+     2                   -3.38132E-01       1.18754E-01
+     3                   -3.51877E-02      -5.87236E-02
+     4                   -1.08133E-02       6.11789E-02
+4 0 *********** CCCS-tyr-val
+     1                   -6.91368E-01       1.11588E-01
+     2                   -2.71285E-01       5.22627E-03
+     3                    2.21618E-02      -1.20641E-01
+     4                   -1.27789E-02       6.21999E-02
+4 0 *********** CCCS-tyr-trp
+     1                   -7.10331E-01       1.32960E-01
+     2                   -1.03873E-01       5.44967E-02
+     3                   -7.25142E-02      -6.43234E-02
+     4                    4.69414E-02       4.37841E-02
+4 0 *********** CCCS-tyr-tyr
+     1                   -6.55384E-01       1.09023E-01
+     2                   -8.50300E-02       1.23183E-01
+     3                   -1.09497E-01      -4.46240E-02
+     4                    6.06009E-02       4.96820E-02
+4 0 *********** CCCS-tyr-ala
+     1                   -4.93753E-01       3.88784E-02
+     2                   -3.15706E-01      -2.29990E-01
+     3                    7.28305E-02      -4.18762E-02
+     4                   -4.38649E-02      -4.54387E-02
+4 0 *********** CCCS-tyr-gly
      1                    0.00000E+00       0.00000E+00
      2                    0.00000E+00       0.00000E+00
      3                    0.00000E+00       0.00000E+00
      4                    0.00000E+00       0.00000E+00
-     5                    0.00000E+00       0.00000E+00
-     6                    0.00000E+00       0.00000E+00
-6 0 *********** CCCS-tyr-thr
-     1                   -6.96774E-01       7.05012E-01
-     2                    3.00191E-01       8.08979E-04
-     3                    2.16170E-02       2.79656E-02
-     4                   -4.32462E-02       1.42628E-01
-     5                   -7.21369E-02      -2.67662E-02
-     6                   -2.07074E-02       4.98846E-03
-6 0 *********** CCCS-tyr-ser
-     1                   -1.32920E+00       1.01674E+00
-     2                   -7.69095E-02       6.26341E-01
-     3                   -2.68708E-01      -2.52823E-02
-     4                   -1.65000E-01       7.64946E-02
-     5                   -9.52082E-02      -4.46636E-02
-     6                   -5.10471E-02      -1.47506E-01
-6 0 *********** CCCS-tyr-gln
-     1                   -5.49194E-01       7.14487E-01
-     2                    5.95044E-02       2.87362E-01
-     3                   -1.68381E-01      -3.66365E-02
-     4                    8.95640E-03       8.01203E-02
-     5                   -1.40299E-01       3.72645E-04
-     6                   -1.39944E-02      -5.22733E-02
-6 0 *********** CCCS-tyr-asn
-     1                   -9.78500E-01       4.99941E-01
-     2                   -2.01265E-01       4.05049E-01
-     3                   -2.88032E-01      -3.96732E-02
-     4                   -6.91792E-02       4.65139E-02
-     5                   -1.18774E-01      -4.22230E-02
-     6                   -2.69835E-02      -1.32417E-01
-6 0 *********** CCCS-tyr-glu
-     1                   -5.07025E-01       8.71111E-01
-     2                    6.53347E-02       2.58831E-01
-     3                   -1.14301E-01      -2.89383E-02
-     4                    1.71746E-02       1.00381E-01
-     5                   -1.21433E-01      -1.63917E-03
-     6                   -1.20017E-02      -2.37310E-02
-6 0 *********** CCCS-tyr-asp
-     1                   -1.29545E+00       1.96747E-01
-     2                    9.02428E-02       4.96857E-01
-     3                   -2.01190E-01       2.93247E-02
-     4                   -9.95175E-02       9.23017E-02
-     5                   -1.36887E-01      -2.51745E-03
-     6                   -5.21902E-02      -1.94364E-01
-6 0 *********** CCCS-tyr-his
-     1                   -8.32839E-01       8.53486E-01
-     2                   -3.26148E-01       3.13931E-01
-     3                   -2.71164E-01      -5.87415E-03
-     4                   -3.39861E-02       5.05028E-02
-     5                   -1.52008E-01      -3.40467E-02
-     6                   -2.00727E-02      -2.71200E-02
-6 0 *********** CCCS-tyr-arg
-     1                   -2.54799E-01       6.48923E-01
-     2                    7.74452E-02       2.60184E-02
-     3                    9.31987E-03      -1.43055E-01
-     4                   -2.70483E-02       1.05449E-01
-     5                   -3.09097E-02      -4.19048E-02
-     6                   -4.21302E-02      -8.15534E-02
-6 0 *********** CCCS-tyr-lys
-     1                   -2.92966E-01       6.37739E-01
-     2                    1.57946E-01      -5.78773E-02
-     3                    6.54551E-05      -9.91841E-02
-     4                    3.22857E-02       8.56176E-02
-     5                   -9.58168E-02      -4.21040E-02
-     6                    8.52339E-03      -1.65671E-02
-6 0 *********** CCCS-tyr-pro
-     1                    2.22771E+00       9.52366E-02
-     2                   -4.27668E-01       4.71305E-01
-     3                   -8.63619E-01      -2.87620E-02
-     4                   -5.28150E-01       5.68096E-01
-     5                    1.99111E-01      -9.44542E-02
-     6                   -1.62728E-01      -6.03297E-01
-6 0 *********** CCCS-ala-cys
-     1                    2.09544E-01       1.51086E-01
-     2                   -9.32640E-02       3.53246E-01
-     3                   -1.87861E-01      -6.81242E-02
-     4                   -1.58488E-01       1.78597E-01
-     5                    2.36952E-02      -7.92151E-02
-     6                   -1.16908E-01      -3.11933E-01
-6 0 *********** CCCS-ala-met
-     1                    8.08658E-02      -7.98845E-02
-     2                    1.64198E-01       2.11674E-01
-     3                   -8.33974E-02      -2.40838E-02
-     4                   -1.18256E-02       7.36953E-02
-     5                   -6.02118E-02      -2.57788E-02
-     6                   -2.91481E-02      -1.67912E-01
-6 0 *********** CCCS-ala-phe
-     1                    6.94077E-02      -1.24168E-01
-     2                    2.75029E-01       1.36820E-01
-     3                   -8.70868E-02      -5.18404E-02
-     4                    5.45502E-03       4.56749E-02
-     5                   -7.55886E-02      -2.66537E-02
-     6                   -1.60765E-02      -1.43502E-01
-6 0 *********** CCCS-ala-ile
-     1                    6.57519E-02      -7.54499E-02
-     2                    2.54933E-01       1.69169E-01
-     3                   -1.54127E-01       4.20736E-02
-     4                    1.42866E-01       2.85581E-02
-     5                   -1.94794E-01       7.37758E-03
-     6                    5.80261E-02      -5.91508E-02
-6 0 *********** CCCS-ala-leu
-     1                    1.70521E-02      -1.52559E-01
-     2                    3.69633E-01       1.81837E-01
-     3                   -6.35927E-02      -2.82942E-02
-     4                    7.09564E-02       3.26750E-02
-     5                   -9.74730E-02      -8.68669E-03
-     6                    2.06930E-02      -1.32808E-01
-6 0 *********** CCCS-ala-val
-     1                    7.94939E-02      -1.19920E-01
-     2                    2.26859E-01       1.78737E-01
-     3                   -5.23242E-02      -2.45068E-02
-     4                    1.92040E-02       7.36224E-02
-     5                   -5.15181E-02      -1.95582E-02
-     6                   -1.61085E-02      -1.56407E-01
-6 0 *********** CCCS-ala-trp
-     1                    5.02124E-02      -1.02579E-01
-     2                    2.69417E-01       1.26043E-01
-     3                   -1.46006E-01      -6.62372E-03
-     4                    7.47036E-02       2.14196E-02
-     5                   -1.60095E-01      -8.58666E-03
-     6                    2.64333E-02      -8.68919E-02
-6 0 *********** CCCS-ala-tyr
-     1                    6.63612E-02      -1.23359E-01
-     2                    2.61873E-01       1.32742E-01
-     3                   -8.79662E-02      -5.78034E-02
-     4                   -5.16327E-03       4.88838E-02
-     5                   -6.94572E-02      -2.97959E-02
-     6                   -2.23449E-02      -1.52417E-01
-6 0 *********** CCCS-ala-ala
-     1                    8.51209E-02      -2.47944E-02
-     2                    5.07424E-02       3.52086E-01
-     3                   -1.00328E-01       4.72799E-02
-     4                   -2.70699E-02       1.01296E-01
-     5                   -7.57268E-02      -2.21811E-02
-     6                   -4.67199E-02      -1.83470E-01
-6 0 *********** CCCS-ala-gly
+4 0 *********** CCCS-tyr-thr
+     1                   -7.63070E-01       4.85054E-02
+     2                   -1.98173E-01      -1.00968E-01
+     3                    3.67143E-02      -1.05619E-01
+     4                   -3.12982E-02       2.71395E-02
+4 0 *********** CCCS-tyr-ser
+     1                   -1.12069E+00      -7.18785E-01
+     2                    1.83787E-01       4.83379E-02
+     3                    1.94718E-01      -1.64962E-01
+     4                   -4.05226E-02       9.58595E-03
+4 0 *********** CCCS-tyr-gln
+     1                   -7.92835E-01      -4.56580E-02
+     2                   -5.84674E-02      -1.12935E-01
+     3                   -2.47702E-02      -1.20699E-01
+     4                   -1.19943E-02       3.78514E-02
+4 0 *********** CCCS-tyr-asn
+     1                   -8.92656E-01      -5.05654E-01
+     2                    1.67840E-01      -9.02306E-02
+     3                    9.28662E-02      -6.45290E-02
+     4                    1.52571E-02       3.55943E-02
+4 0 *********** CCCS-tyr-glu
+     1                   -8.70245E-01       1.66227E-02
+     2                   -8.67099E-02      -8.56785E-02
+     3                   -4.16259E-02      -1.38101E-01
+     4                   -1.21162E-03       2.96354E-02
+4 0 *********** CCCS-tyr-asp
+     1                   -9.87024E-01      -5.72803E-01
+     2                    1.66527E-01      -5.94872E-02
+     3                    1.08314E-01      -7.30065E-02
+     4                    1.55906E-02       2.64798E-02
+4 0 *********** CCCS-tyr-his
+     1                   -8.70789E-01      -4.85639E-01
+     2                    1.61844E-01      -5.15013E-02
+     3                    1.56654E-01      -5.32494E-02
+     4                    1.71858E-02      -1.36583E-02
+4 0 *********** CCCS-tyr-arg
+     1                   -5.76451E-01       1.86974E-01
+     2                   -1.77028E-01       8.31900E-02
+     3                   -3.97542E-02      -6.58250E-02
+     4                    2.32992E-03       2.74026E-02
+4 0 *********** CCCS-tyr-lys
+     1                   -4.94302E-01       2.35360E-01
+     2                   -2.59575E-01       7.37574E-02
+     3                    1.22432E-02      -3.91132E-02
+     4                    2.12332E-03       3.63422E-02
+4 0 *********** CCCS-tyr-pro
+     1                   -1.57814E+00      -5.05783E-01
+     2                    3.10335E-01       1.45772E-01
+     3                   -2.88148E-02      -5.03989E-01
+     4                   -9.96755E-02       1.20665E-01
+4 0 *********** CCCS-ala-cys
+     1                   -8.23119E-01      -2.98213E-01
+     2                    1.01944E-01      -3.12124E-02
+     3                    1.11175E-01      -1.12750E-01
+     4                    8.21128E-03       2.89820E-02
+4 0 *********** CCCS-ala-met
+     1                   -5.58872E-01       1.00798E-01
+     2                   -9.75431E-02      -3.76572E-02
+     3                   -8.93879E-04      -6.04168E-02
+     4                   -5.95098E-03       4.35541E-02
+4 0 *********** CCCS-ala-phe
+     1                   -5.82985E-01       1.69299E-01
+     2                   -4.93783E-02       4.21883E-02
+     3                   -1.23128E-01      -2.01764E-02
+     4                    5.47857E-02       4.91434E-02
+4 0 *********** CCCS-ala-ile
+     1                   -7.07307E-01       1.12039E-01
+     2                   -9.73446E-02      -6.42191E-02
+     3                   -1.97691E-02      -1.14987E-01
+     4                   -3.33150E-02       3.53489E-02
+4 0 *********** CCCS-ala-leu
+     1                   -4.77868E-01       2.92749E-01
+     2                   -2.15940E-01       2.53932E-02
+     3                   -5.38848E-02      -2.48878E-02
+     4                   -2.48870E-02       8.98947E-02
+4 0 *********** CCCS-ala-val
+     1                   -6.27675E-01       1.52286E-01
+     2                   -1.45924E-01      -4.27431E-02
+     3                   -2.12772E-02      -9.07665E-02
+     4                   -2.87085E-02       5.83967E-02
+4 0 *********** CCCS-ala-trp
+     1                   -6.25869E-01       1.79848E-01
+     2                   -5.04153E-02      -8.97269E-03
+     3                   -8.73481E-02      -3.76793E-02
+     4                    3.99514E-02       3.98532E-02
+4 0 *********** CCCS-ala-tyr
+     1                   -5.73991E-01       1.63445E-01
+     2                   -4.37848E-02       4.09536E-02
+     3                   -1.17701E-01      -2.02245E-02
+     4                    5.77646E-02       5.01472E-02
+4 0 *********** CCCS-ala-ala
+     1                   -4.56331E-01       4.60183E-02
+     2                   -1.76124E-01      -1.66119E-01
+     3                    4.46991E-02      -4.74663E-02
+     4                   -5.96800E-02      -5.29220E-02
+4 0 *********** CCCS-ala-gly
      1                    0.00000E+00       0.00000E+00
      2                    0.00000E+00       0.00000E+00
      3                    0.00000E+00       0.00000E+00
      4                    0.00000E+00       0.00000E+00
-     5                    0.00000E+00       0.00000E+00
-     6                    0.00000E+00       0.00000E+00
-6 0 *********** CCCS-ala-thr
-     1                    1.13047E-01      -1.23960E-02
-     2                    2.18880E-01       2.98764E-01
-     3                   -1.51347E-01       1.03076E-01
-     4                    7.51537E-02       5.26880E-02
-     5                   -2.09815E-01       1.72523E-02
-     6                    2.60870E-02      -7.22198E-02
-6 0 *********** CCCS-ala-ser
-     1                    2.81029E-01       3.00033E-01
-     2                   -2.10672E-01       6.34637E-01
-     3                   -3.04209E-01      -1.43905E-01
-     4                   -2.63362E-01       2.75132E-01
-     5                    1.41483E-01      -1.59470E-01
-     6                   -1.80790E-01      -5.44148E-01
-6 0 *********** CCCS-ala-gln
-     1                    1.57779E-01       2.41022E-03
-     2                    3.10357E-02       2.98564E-01
-     3                   -1.28707E-01      -1.55013E-02
-     4                   -6.15053E-02       1.03456E-01
-     5                   -3.84837E-02      -4.39229E-02
-     6                   -6.01907E-02      -2.12940E-01
-6 0 *********** CCCS-ala-asn
-     1                    1.70297E-01       3.18618E-01
-     2                   -2.30254E-01       2.49968E-01
-     3                   -2.35872E-01      -1.73680E-01
-     4                   -1.89383E-01       1.70956E-01
-     5                    5.05196E-02      -9.24758E-02
-     6                   -1.17843E-01      -3.08245E-01
-6 0 *********** CCCS-ala-glu
-     1                    1.84988E-01      -2.89421E-02
-     2                    8.40119E-02       3.20125E-01
-     3                   -1.05228E-01       1.72245E-02
-     4                   -2.42931E-02       9.53286E-02
-     5                   -5.62194E-02      -2.89932E-02
-     6                   -4.07861E-02      -1.93078E-01
-6 0 *********** CCCS-ala-asp
-     1                    2.11813E-01       3.53614E-01
-     2                   -2.65496E-01       3.04920E-01
-     3                   -2.52910E-01      -9.99053E-02
-     4                   -1.49552E-01       1.54690E-01
-     5                    6.21563E-03      -6.88708E-02
-     6                   -1.02592E-01      -2.53131E-01
-6 0 *********** CCCS-ala-his
-     1                    2.34307E-01       2.85648E-01
-     2                   -1.90718E-01       1.70237E-01
-     3                   -2.53326E-01      -2.73589E-02
-     4                   -7.61866E-02       1.13211E-01
-     5                   -1.00401E-01      -2.25034E-02
-     6                   -4.82999E-02      -1.17152E-01
-6 0 *********** CCCS-ala-arg
-     1                    2.97079E-02      -1.31641E-01
-     2                    2.32455E-01       1.76777E-01
-     3                   -6.79132E-02      -5.56482E-02
-     4                   -4.60863E-03       5.79520E-02
-     5                   -5.01631E-02      -3.06966E-02
-     6                   -2.55406E-02      -1.71339E-01
-6 0 *********** CCCS-ala-lys
-     1                    1.04076E-02      -1.25139E-01
-     2                    2.67193E-01       1.66676E-01
-     3                   -8.10161E-02      -2.95132E-02
-     4                    3.72983E-02       4.05951E-02
-     5                   -9.00418E-02      -1.61797E-02
-     6                    1.52228E-03      -1.32515E-01
-6 0 *********** CCCS-ala-pro
-     1                    6.87749E-02      -9.39532E-01
-     2                   -2.71845E-01      -6.79470E-01
-     3                   -2.48730E-01      -4.40063E-01
-     4                   -3.25926E-01       2.86940E-01
-     5                    1.25922E-01      -2.21273E-01
-     6                   -2.08755E-01      -5.38499E-01
-6 0 *********** CCCS-gly-cys
-     1                    6.01435E-01       1.80977E-01
-     2                    1.74454E-01       1.74251E-01
-     3                   -9.03909E-02      -1.95994E-01
-     4                   -1.35065E-01       9.16175E-02
-     5                   -8.46503E-03      -5.52195E-02
-     6                   -9.19744E-02      -2.34320E-01
-6 0 *********** CCCS-gly-met
-     1                    3.53993E-01      -1.75955E-01
-     2                    1.29616E-01       5.95656E-02
-     3                   -1.50906E-01      -2.04218E-02
-     4                   -3.24127E-02       7.64497E-02
-     5                   -8.97846E-02      -2.82295E-02
-     6                   -2.99701E-02      -1.35507E-01
-6 0 *********** CCCS-gly-phe
-     1                    3.51795E-01      -2.84766E-01
-     2                    1.62590E-01       5.93443E-02
-     3                   -7.08266E-02       5.41716E-03
-     4                   -2.88027E-03       8.09942E-02
-     5                   -5.90019E-02      -3.11981E-02
-     6                   -1.82615E-02      -1.44434E-01
-6 0 *********** CCCS-gly-ile
-     1                    3.81749E-01      -2.29510E-01
-     2                    2.01331E-01      -2.61401E-02
-     3                   -2.48470E-01       4.44326E-03
-     4                    9.80798E-02       5.05726E-02
-     5                   -1.75030E-01       6.46738E-04
-     6                    3.83858E-02      -6.40724E-02
-6 0 *********** CCCS-gly-leu
-     1                    2.66112E-01      -3.35984E-01
-     2                    1.23816E-01       7.72979E-02
-     3                   -1.46219E-01       1.00603E-01
-     4                    3.51830E-02       4.00618E-02
-     5                   -2.08323E-01      -1.01636E-03
-     6                    1.91208E-02      -5.76509E-02
-6 0 *********** CCCS-gly-val
-     1                    3.52084E-01      -2.67382E-01
-     2                    1.51180E-01       2.98225E-02
-     3                   -1.42671E-01      -2.62835E-02
-     4                   -1.13435E-03       8.19561E-02
-     5                   -9.66041E-02      -3.18810E-03
-     6                   -2.16153E-02      -1.28410E-01
-6 0 *********** CCCS-gly-trp
-     1                    3.20821E-01      -2.55603E-01
-     2                    1.99437E-01      -8.94510E-03
-     3                   -1.80656E-01       3.67239E-02
-     4                    9.62791E-02       2.31220E-02
-     5                   -1.89895E-01      -1.62191E-02
-     6                    3.33412E-02      -5.07471E-02
-6 0 *********** CCCS-gly-tyr
-     1                    3.42685E-01      -2.75664E-01
-     2                    1.63606E-01       5.62233E-02
-     3                   -7.01064E-02       9.02606E-04
-     4                   -3.54681E-03       7.64142E-02
-     5                   -6.40909E-02      -3.04437E-02
-     6                   -2.14171E-02      -1.42291E-01
-6 0 *********** CCCS-gly-ala
-     1                    3.03649E-01      -1.03199E-02
-     2                    1.70126E-02       1.19360E-01
-     3                   -2.95039E-01       4.62437E-03
-     4                    6.86487E-04       3.52072E-02
-     5                   -1.18686E-01      -4.74139E-02
-     6                   -2.58228E-02      -1.03776E-01
-6 0 *********** CCCS-gly-gly
+4 0 *********** CCCS-ala-thr
+     1                   -6.95288E-01       8.55479E-02
+     2                   -8.20308E-02      -1.00411E-01
+     3                   -5.82995E-03      -9.47505E-02
+     4                   -4.27445E-02       1.02087E-02
+4 0 *********** CCCS-ala-ser
+     1                   -1.00835E+00      -5.95504E-01
+     2                    1.93668E-01       1.39001E-01
+     3                    1.94025E-01      -1.73473E-01
+     4                   -1.09209E-03       6.13657E-03
+4 0 *********** CCCS-ala-gln
+     1                   -7.19265E-01      -1.05762E-03
+     2                    1.15061E-02      -9.06152E-02
+     3                   -3.77212E-02      -1.21326E-01
+     4                   -1.76413E-02       1.76405E-02
+4 0 *********** CCCS-ala-asn
+     1                   -8.10659E-01      -4.23361E-01
+     2                    1.67923E-01       1.70979E-03
+     3                    1.05131E-01      -8.22832E-02
+     4                    3.91616E-02       3.28299E-02
+4 0 *********** CCCS-ala-glu
+     1                   -7.84610E-01       6.15637E-02
+     2                    1.32832E-03      -8.67880E-02
+     3                   -6.37268E-02      -1.23711E-01
+     4                   -1.43390E-02       7.42007E-03
+4 0 *********** CCCS-ala-asp
+     1                   -8.93182E-01      -4.73106E-01
+     2                    1.79835E-01       3.43482E-02
+     3                    1.14421E-01      -9.97471E-02
+     4                    4.01887E-02       2.70028E-02
+4 0 *********** CCCS-ala-his
+     1                   -7.73834E-01      -4.02384E-01
+     2                    1.48911E-01       7.25476E-03
+     3                    1.51588E-01      -4.98250E-02
+     4                    5.04625E-02      -1.63792E-02
+4 0 *********** CCCS-ala-arg
+     1                   -5.12065E-01       2.16366E-01
+     2                   -1.12670E-01       1.55364E-02
+     3                   -5.43212E-02      -3.82911E-02
+     4                   -3.41771E-03       3.40400E-02
+4 0 *********** CCCS-ala-lys
+     1                   -4.43114E-01       2.49535E-01
+     2                   -1.72275E-01       9.35242E-03
+     3                   -1.23287E-02      -1.35432E-02
+     4                   -5.90737E-03       4.85906E-02
+4 0 *********** CCCS-ala-pro
+     1                   -1.31202E+00      -3.46891E-01
+     2                    3.15762E-01       9.73094E-02
+     3                   -2.67777E-02      -4.03770E-01
+     4                   -5.78122E-02       1.51256E-02
+4 0 *********** CCCS-gly-cys
+     1                    1.05530E+00      -2.71210E-01
+     2                   -2.81933E-01       7.48024E-02
+     3                    1.25272E-01       1.80323E-01
+     4                    1.43032E-01      -5.75962E-02
+4 0 *********** CCCS-gly-met
+     1                    5.59661E-01      -4.30726E-01
+     2                    1.59708E-02       3.21011E-01
+     3                    1.41705E-01       5.97102E-02
+     4                    6.16920E-03      -2.23828E-02
+4 0 *********** CCCS-gly-phe
+     1                    6.31592E-01      -4.93574E-01
+     2                    2.94775E-01       2.32488E-01
+     3                    8.39615E-02      -7.91540E-02
+     4                    9.13991E-03      -2.63888E-02
+4 0 *********** CCCS-gly-ile
+     1                    7.12981E-01      -5.34709E-01
+     2                   -1.27405E-02       5.03012E-01
+     3                    2.43981E-01       5.88027E-02
+     4                   -3.82917E-02      -2.25025E-02
+4 0 *********** CCCS-gly-leu
+     1                    3.09062E-01      -5.62007E-01
+     2                    2.56275E-01       6.35740E-01
+     3                    1.29028E-01      -3.73514E-02
+     4                   -3.11769E-02       1.22591E-01
+4 0 *********** CCCS-gly-val
+     1                    6.23875E-01      -5.04248E-01
+     2                    6.09769E-02       5.57747E-01
+     3                    2.26979E-01       6.63831E-02
+     4                   -4.14762E-02       1.60595E-02
+4 0 *********** CCCS-gly-trp
+     1                    6.24927E-01      -5.51690E-01
+     2                    1.61460E-01       2.34716E-01
+     3                    1.14487E-01      -5.02453E-02
+     4                   -7.56294E-03      -3.44011E-02
+4 0 *********** CCCS-gly-tyr
+     1                    6.17606E-01      -4.90395E-01
+     2                    2.79775E-01       2.04943E-01
+     3                    7.73478E-02      -8.23004E-02
+     4                    9.25598E-03      -4.02325E-02
+4 0 *********** CCCS-gly-ala
+     1                    3.79194E-01      -3.71425E-01
+     2                   -4.16749E-01       5.89014E-01
+     3                    1.03228E-01       1.14247E-01
+     4                   -1.09076E-01      -9.45324E-02
+4 0 *********** CCCS-gly-gly
      1                    0.00000E+00       0.00000E+00
      2                    0.00000E+00       0.00000E+00
      3                    0.00000E+00       0.00000E+00
      4                    0.00000E+00       0.00000E+00
-     5                    0.00000E+00       0.00000E+00
-     6                    0.00000E+00       0.00000E+00
-6 0 *********** CCCS-gly-thr
-     1                    4.57424E-01      -8.67678E-02
-     2                    1.28569E-01       1.09103E-01
-     3                   -2.33037E-01       4.60976E-02
-     4                   -5.93924E-02       1.08358E-02
-     5                   -2.15120E-01      -6.32073E-02
-     6                   -2.37075E-02      -8.99065E-02
-6 0 *********** CCCS-gly-ser
-     1                    6.67576E-01       2.48115E-01
-     2                    2.38248E-01       3.85789E-01
-     3                   -1.28001E-01      -5.20498E-01
-     4                   -2.18853E-01       2.92302E-01
-     5                    1.91238E-01      -1.54118E-01
-     6                   -2.04810E-01      -6.73284E-01
-6 0 *********** CCCS-gly-gln
-     1                    4.76782E-01      -5.98358E-02
-     2                    1.24267E-01       7.76858E-02
-     3                   -1.69073E-01      -9.98932E-02
-     4                   -8.12065E-02       9.06815E-02
-     5                   -3.06432E-02      -4.47218E-02
-     6                   -6.58390E-02      -1.85102E-01
-6 0 *********** CCCS-gly-asn
-     1                    4.86179E-01       4.08421E-01
-     2                    1.16672E-01       2.14662E-01
-     3                    1.87335E-02      -2.47021E-01
-     4                   -1.61836E-01       1.35914E-01
-     5                   -7.66595E-03      -8.39430E-02
-     6                   -1.15627E-01      -2.88805E-01
-6 0 *********** CCCS-gly-glu
-     1                    5.44361E-01      -1.50876E-01
-     2                    1.37788E-01       4.74025E-02
-     3                   -2.00329E-01      -6.97037E-02
-     4                   -3.74576E-02       1.09528E-01
-     5                   -2.98151E-02      -5.92646E-02
-     6                   -6.12747E-02      -2.00258E-01
-6 0 *********** CCCS-gly-asp
-     1                    4.75990E-01       4.78872E-01
-     2                   -9.63724E-03       2.27361E-01
-     3                   -9.55173E-02      -2.98200E-01
-     4                   -1.37522E-01       8.86822E-02
-     5                   -3.18774E-02      -6.14416E-02
-     6                   -1.06927E-01      -2.59530E-01
-6 0 *********** CCCS-gly-his
-     1                    5.94418E-01       3.24725E-01
-     2                    1.84943E-01       8.32994E-02
-     3                   -2.74370E-02      -2.01278E-01
-     4                   -4.19998E-02       5.08601E-02
-     5                   -1.18496E-01      -2.77518E-02
-     6                   -3.69596E-02      -1.30117E-01
-6 0 *********** CCCS-gly-arg
-     1                    2.76896E-01      -2.70128E-01
-     2                    1.05035E-01       6.31898E-02
-     3                   -1.15581E-01       5.97726E-03
-     4                   -2.61558E-02       5.42305E-02
-     5                   -8.91478E-02      -3.61035E-02
-     6                   -4.06115E-02      -1.30985E-01
-6 0 *********** CCCS-gly-lys
-     1                    2.40455E-01      -2.59200E-01
-     2                    1.17128E-01       6.12889E-02
-     3                   -1.55424E-01       5.08981E-02
-     4                    2.31521E-02       4.06903E-02
-     5                   -1.55136E-01      -1.45200E-02
-     6                   -4.88160E-04      -8.09440E-02
-6 0 *********** CCCS-gly-pro
-     1                   -8.20714E-01      -1.07499E+00
-     2                    1.19829E-01      -7.99437E-02
-     3                   -3.15940E-01      -5.47967E-02
-     4                   -3.13390E-01      -2.21335E-01
-     5                    3.89615E-01      -4.80336E-01
-     6                   -1.26530E-01      -4.35970E-01
-6 0 *********** CCCS-thr-cys
-     1                   -9.73915E-01       7.35774E-01
-     2                   -1.23609E-01       2.61624E-01
-     3                   -1.92760E-01      -3.09095E-02
-     4                   -5.81870E-02       7.80827E-02
-     5                   -1.54105E-01      -2.55381E-02
-     6                   -1.88546E-02      -5.50090E-02
-6 0 *********** CCCS-thr-met
-     1                   -5.18933E-01       6.68105E-01
-     2                    1.11495E-01       6.72371E-02
-     3                   -7.20765E-02      -2.46471E-02
-     4                    9.44287E-03       1.04709E-01
-     5                   -1.34117E-01      -2.08467E-02
-     6                    6.10031E-04      -1.04424E-02
-6 0 *********** CCCS-thr-phe
-     1                   -3.97853E-01       8.41275E-01
-     2                   -4.54986E-04       1.36538E-02
-     3                   -3.78885E-02      -1.58583E-01
-     4                   -1.52024E-02       8.64865E-02
-     5                   -5.48202E-02      -3.08228E-02
-     6                   -3.82294E-02      -3.01918E-02
-6 0 *********** CCCS-thr-ile
-     1                   -5.49217E-01       8.62893E-01
-     2                    9.33589E-02      -7.92132E-03
-     3                   -2.10370E-02       2.15014E-02
-     4                    3.30795E-02       1.54745E-01
-     5                   -1.92171E-01      -4.17530E-02
-     6                    3.95512E-02       9.72977E-03
-6 0 *********** CCCS-thr-leu
-     1                   -3.68031E-01       6.93374E-01
-     2                    2.56670E-01      -7.03700E-02
-     3                    1.14024E-01      -7.56363E-02
-     4                   -1.66834E-02       1.18747E-01
-     5                    8.28342E-03      -6.35328E-02
-     6                   -9.39555E-03      -3.39105E-02
-6 0 *********** CCCS-thr-val
-     1                   -4.88856E-01       8.01321E-01
-     2                    1.14009E-01      -6.78863E-02
-     3                    1.89288E-02       1.53374E-02
-     4                   -1.78451E-02       1.51567E-01
-     5                   -1.31760E-01      -5.29118E-02
-     6                    1.53807E-02       1.96228E-02
-6 0 *********** CCCS-thr-trp
-     1                   -3.74161E-01       7.95824E-01
-     2                    2.55345E-02       8.55719E-02
-     3                   -7.83362E-02      -1.11102E-01
-     4                   -1.87679E-03       8.02720E-02
-     5                   -8.07349E-02      -2.29455E-02
-     6                   -2.51424E-02      -2.56810E-02
-6 0 *********** CCCS-thr-tyr
-     1                   -3.78591E-01       8.09980E-01
-     2                   -3.08368E-02       5.37961E-02
-     3                   -1.82949E-02      -1.95112E-01
-     4                   -6.37520E-02       1.09526E-01
-     5                    2.76774E-03      -4.42103E-02
-     6                   -7.25785E-02      -9.24006E-02
-6 0 *********** CCCS-thr-ala
-     1                   -6.83703E-01       3.09597E-01
-     2                    3.00326E-01       3.21246E-01
-     3                   -6.61942E-03       3.53475E-02
-     4                   -1.64570E-01       1.78561E-01
-     5                    5.63825E-02      -2.94821E-02
-     6                   -1.22402E-01      -1.85362E-01
-6 0 *********** CCCS-thr-gly
+4 0 *********** CCCS-gly-thr
+     1                    6.57016E-01      -5.23203E-01
+     2                   -1.55691E-01       4.36606E-01
+     3                    1.63097E-01       7.72411E-02
+     4                   -5.08481E-02      -5.09956E-02
+4 0 *********** CCCS-gly-ser
+     1                    1.38111E+00      -7.82855E-02
+     2                   -4.27476E-01      -9.10809E-02
+     3                    4.91534E-02       1.05681E-01
+     4                    2.23522E-01      -1.77805E-02
+4 0 *********** CCCS-gly-gln
+     1                    7.31678E-01      -4.64989E-01
+     2                   -1.82075E-01       1.90454E-01
+     3                    9.44762E-02      -1.36678E-02
+     4                   -8.83443E-03      -7.23257E-02
+4 0 *********** CCCS-gly-asn
+     1                    1.10318E+00      -1.62883E-01
+     2                   -3.33718E-01      -1.57769E-01
+     3                    8.30386E-03       8.43924E-02
+     4                    1.23489E-01      -1.06169E-02
+4 0 *********** CCCS-gly-glu
+     1                    7.71618E-01      -5.64459E-01
+     2                   -1.20693E-01       2.82620E-01
+     3                    1.39428E-01      -3.01628E-02
+     4                   -4.97869E-02      -6.92910E-02
+4 0 *********** CCCS-gly-asp
+     1                    1.23444E+00      -1.45663E-01
+     2                   -3.65504E-01      -1.04661E-01
+     3                   -1.21221E-02       1.18730E-01
+     4                    1.36505E-01      -1.49867E-02
+4 0 *********** CCCS-gly-his
+     1                    1.09895E+00      -2.02858E-01
+     2                   -1.98594E-01      -1.80072E-01
+     3                    9.81912E-02       1.20783E-01
+     4                    1.24016E-01       1.69661E-03
+4 0 *********** CCCS-gly-arg
+     1                    4.39569E-01      -5.16540E-01
+     2                    1.63975E-01       3.16742E-01
+     3                    1.08828E-01      -4.63823E-02
+     4                   -3.80107E-03       2.77407E-02
+4 0 *********** CCCS-gly-lys
+     1                    3.13346E-01      -5.05745E-01
+     2                    1.34799E-01       4.28675E-01
+     3                    1.08750E-01       2.69008E-02
+     4                   -6.54716E-03       3.14417E-02
+4 0 *********** CCCS-gly-pro
+     1                    9.51272E-01      -2.20991E-01
+     2                   -1.33605E-01      -2.03419E-01
+     3                    9.40695E-02       4.48809E-01
+     4                   -2.76656E-01      -6.75602E-01
+4 0 *********** CCCS-thr-cys
+     1                   -9.08281E-01      -3.01908E-01
+     2                    1.22001E-01      -1.73580E-01
+     3                    9.59156E-02      -5.68275E-02
+     4                   -4.85807E-02       3.02211E-02
+4 0 *********** CCCS-thr-met
+     1                   -5.99276E-01       8.31179E-02
+     2                   -1.73015E-01      -4.98070E-02
+     3                    3.09270E-02      -4.60290E-02
+     4                    1.14955E-02       4.59420E-02
+4 0 *********** CCCS-thr-phe
+     1                   -6.12939E-01       1.38964E-01
+     2                   -1.40114E-01       8.16806E-02
+     3                   -7.88300E-02      -1.33683E-02
+     4                    5.48961E-02       1.08369E-02
+4 0 *********** CCCS-thr-ile
+     1                   -7.53367E-01       1.22220E-01
+     2                   -2.23915E-01      -1.18124E-01
+     3                    2.93067E-02      -1.05475E-01
+     4                    1.74803E-02       7.51009E-02
+4 0 *********** CCCS-thr-leu
+     1                   -5.00823E-01       3.19599E-01
+     2                   -3.79156E-01       6.48330E-02
+     3                   -2.52279E-02      -5.60938E-02
+     4                    6.15224E-02       3.48828E-02
+4 0 *********** CCCS-thr-val
+     1                   -6.66163E-01       1.57839E-01
+     2                   -2.82039E-01      -6.85402E-02
+     3                    2.84170E-02      -8.92678E-02
+     4                    3.68848E-02       7.29793E-02
+4 0 *********** CCCS-thr-trp
+     1                   -6.67197E-01       1.59905E-01
+     2                   -1.32462E-01       4.54309E-03
+     3                   -4.41262E-02      -2.98930E-02
+     4                    4.77017E-02       2.33546E-02
+4 0 *********** CCCS-thr-tyr
+     1                   -6.05186E-01       1.32909E-01
+     2                   -1.27191E-01       7.92306E-02
+     3                   -7.55896E-02      -1.24676E-02
+     4                    5.38346E-02       1.19690E-02
+4 0 *********** CCCS-thr-ala
+     1                   -4.92108E-01       7.29893E-02
+     2                   -2.94868E-01      -2.89306E-01
+     3                    7.57361E-02      -3.65210E-02
+     4                   -5.57898E-02       3.86971E-02
+4 0 *********** CCCS-thr-gly
      1                    0.00000E+00       0.00000E+00
      2                    0.00000E+00       0.00000E+00
      3                    0.00000E+00       0.00000E+00
      4                    0.00000E+00       0.00000E+00
-     5                    0.00000E+00       0.00000E+00
-     6                    0.00000E+00       0.00000E+00
-6 0 *********** CCCS-thr-thr
-     1                   -8.04850E-01       6.34067E-01
-     2                    3.53480E-01       8.59159E-02
-     3                   -5.51317E-02       8.72910E-02
-     4                   -5.34245E-02       1.25794E-01
-     5                   -1.11279E-01      -7.55151E-03
-     6                   -2.66515E-02       1.99144E-02
-6 0 *********** CCCS-thr-ser
-     1                   -1.45861E+00       9.59043E-01
-     2                   -2.38011E-01       5.51363E-01
-     3                   -2.48847E-01      -9.56814E-02
-     4                   -1.12450E-01       2.70957E-02
-     5                   -1.00017E-01      -3.40204E-02
-     6                   -2.86364E-02      -1.32637E-01
-6 0 *********** CCCS-thr-gln
-     1                   -6.32372E-01       6.71550E-01
-     2                    1.63728E-02       2.86149E-01
-     3                   -1.66417E-01      -3.37439E-02
-     4                    1.77423E-03       8.19872E-02
-     5                   -1.53942E-01      -1.53292E-04
-     6                   -1.23639E-02      -5.53743E-02
-6 0 *********** CCCS-thr-asn
-     1                   -1.03433E+00       4.09047E-01
-     2                   -2.77161E-01       3.24094E-01
-     3                   -2.62541E-01      -8.78655E-02
-     4                   -5.51330E-02       3.17565E-02
-     5                   -1.05941E-01      -4.02931E-02
-     6                   -2.30689E-02      -1.37470E-01
-6 0 *********** CCCS-thr-glu
-     1                   -6.15271E-01       8.33101E-01
-     2                    3.32850E-02       2.65117E-01
-     3                   -1.25442E-01      -1.37410E-02
-     4                    1.53345E-04       1.07136E-01
-     5                   -1.41108E-01      -2.34588E-03
-     6                   -1.35197E-02      -3.23064E-02
-6 0 *********** CCCS-thr-asp
-     1                   -1.29908E+00       7.05288E-02
-     2                   -1.02899E-02       4.83748E-01
-     3                   -2.18954E-01       1.36122E-02
-     4                   -8.30945E-02       4.89137E-02
-     5                   -1.48283E-01      -1.60566E-02
-     6                   -2.75662E-02      -1.94595E-01
-6 0 *********** CCCS-thr-his
-     1                   -9.44876E-01       7.91166E-01
-     2                   -3.79635E-01       2.05229E-01
-     3                   -2.47076E-01      -6.06951E-02
-     4                   -2.57910E-02       5.47849E-02
-     5                   -1.30011E-01      -3.77452E-02
-     6                   -2.29715E-02      -3.97199E-02
-6 0 *********** CCCS-thr-arg
-     1                   -3.54177E-01       6.29749E-01
-     2                    1.05175E-01       5.01073E-02
-     3                    1.57998E-02      -9.68862E-02
-     4                   -3.96656E-02       1.17640E-01
-     5                   -3.29978E-02      -4.53935E-02
-     6                   -3.60784E-02      -7.69516E-02
-6 0 *********** CCCS-thr-lys
-     1                   -3.90529E-01       6.13558E-01
-     2                    1.97040E-01      -1.71595E-02
-     3                   -2.14843E-03      -4.64495E-02
-     4                    1.69210E-02       9.34230E-02
-     5                   -8.87130E-02      -3.88683E-02
-     6                    7.46317E-03      -9.07747E-03
-6 0 *********** CCCS-thr-pro
-     1                    2.59928E+00       8.74400E-02
-     2                   -3.29028E-01      -1.48846E-01
-     3                   -1.01892E+00      -5.35085E-01
-     4                   -6.92488E-01       4.11673E-01
-     5                    2.67418E-01       2.24527E-03
-     6                   -2.38086E-02      -4.75161E-01
-6 0 *********** CCCS-ser-cys
-     1                   -2.01357E-01       2.33386E-01
-     2                   -5.79785E-02       3.69954E-01
-     3                   -1.14049E-01      -5.67362E-02
-     4                   -1.29814E-01       1.56102E-01
-     5                   -2.51327E-03      -6.13662E-02
-     6                   -1.01032E-01      -2.67833E-01
-6 0 *********** CCCS-ser-met
-     1                   -1.40766E-01       1.79386E-01
-     2                    1.58556E-01       1.48664E-01
-     3                   -1.09079E-01      -5.49521E-02
-     4                   -3.00591E-03       5.83452E-02
-     5                   -7.75879E-02      -2.40944E-02
-     6                   -1.92557E-02      -1.08483E-01
-6 0 *********** CCCS-ser-phe
-     1                   -9.54761E-02       1.79887E-01
-     2                    1.92788E-01       8.40652E-02
-     3                   -1.27432E-01      -8.12442E-02
-     4                   -3.59069E-02       4.67367E-02
-     5                   -6.84345E-02      -3.72774E-02
-     6                   -3.48405E-02      -1.00470E-01
-6 0 *********** CCCS-ser-ile
-     1                   -1.55023E-01       2.13465E-01
-     2                    2.30533E-01       1.25745E-01
-     3                   -1.59405E-01      -1.36217E-02
-     4                    1.05861E-01       3.24593E-02
-     5                   -1.74385E-01      -4.36821E-03
-     6                    4.20326E-02      -3.72277E-02
-6 0 *********** CCCS-ser-leu
-     1                   -9.72519E-02       1.51748E-01
-     2                    2.89010E-01       4.09925E-02
-     3                   -9.53202E-02      -9.28013E-02
-     4                    1.15867E-02       2.91369E-02
-     5                   -6.70235E-02      -3.61754E-02
-     6                   -1.62530E-02      -8.47683E-02
-6 0 *********** CCCS-ser-val
-     1                   -1.11154E-01       1.85372E-01
-     2                    1.92527E-01       9.21050E-02
-     3                   -9.83184E-02      -4.32966E-02
-     4                    2.26004E-02       5.34533E-02
-     5                   -8.77735E-02      -2.26007E-02
-     6                   -4.93527E-03      -7.82858E-02
-6 0 *********** CCCS-ser-trp
-     1                   -1.15520E-01       1.92161E-01
-     2                    2.09433E-01       9.51733E-02
-     3                   -1.61579E-01      -4.67171E-02
-     4                    2.51823E-02       3.19336E-02
-     5                   -1.29825E-01      -2.16786E-02
-     6                    2.36862E-03      -6.41219E-02
-6 0 *********** CCCS-ser-tyr
-     1                   -9.40078E-02       1.70314E-01
-     2                    1.74206E-01       9.85230E-02
-     3                   -1.13731E-01      -9.69467E-02
-     4                   -6.33172E-02       6.18644E-02
-     5                   -3.87677E-02      -4.57224E-02
-     6                   -5.17542E-02      -1.34357E-01
-6 0 *********** CCCS-ser-ala
-     1                   -2.14778E-01       1.04168E-01
-     2                    1.55360E-01       2.76206E-01
-     3                   -2.42691E-02      -6.94838E-02
-     4                   -4.80736E-02       1.14306E-01
-     5                    1.26398E-04      -3.30005E-02
-     6                   -5.25844E-02      -2.14116E-01
-6 0 *********** CCCS-ser-gly
+4 0 *********** CCCS-thr-thr
+     1                   -7.45482E-01       9.60972E-02
+     2                   -1.90156E-01      -1.75476E-01
+     3                    3.87974E-02      -7.26032E-02
+     4                   -1.74927E-02       6.66013E-02
+4 0 *********** CCCS-thr-ser
+     1                   -1.16265E+00      -5.77886E-01
+     2                    3.67680E-01      -6.64155E-02
+     3                    4.94013E-02      -1.47955E-01
+     4                   -2.71067E-02      -2.54014E-03
+4 0 *********** CCCS-thr-gln
+     1                   -7.72626E-01      -6.76124E-03
+     2                   -4.44939E-02      -1.74265E-01
+     3                   -2.88422E-02      -7.51459E-02
+     4                   -1.11548E-02       5.16024E-02
+4 0 *********** CCCS-thr-asn
+     1                   -9.17112E-01      -4.37406E-01
+     2                    2.66940E-01      -1.36434E-01
+     3                    3.00889E-02      -4.33786E-02
+     4                    9.23315E-03      -1.18078E-02
+4 0 *********** CCCS-thr-glu
+     1                   -8.40641E-01       6.81535E-02
+     2                   -8.78889E-02      -1.68137E-01
+     3                   -3.19566E-02      -9.00317E-02
+     4                    5.28663E-03       5.34595E-02
+4 0 *********** CCCS-thr-asp
+     1                   -1.02189E+00      -4.79146E-01
+     2                    2.95262E-01      -1.28086E-01
+     3                    2.31717E-02      -4.87398E-02
+     4                    1.39044E-02      -1.88108E-02
+4 0 *********** CCCS-thr-his
+     1                   -8.80916E-01      -4.26539E-01
+     2                    2.42448E-01      -9.14291E-02
+     3                    1.05248E-01      -4.81750E-02
+     4                   -1.92150E-02      -4.72863E-02
+4 0 *********** CCCS-thr-arg
+     1                   -5.48048E-01       2.09077E-01
+     2                   -1.99186E-01       4.01057E-02
+     3                   -2.39989E-02      -5.14240E-02
+     4                    2.87024E-02       2.01337E-02
+4 0 *********** CCCS-thr-lys
+     1                   -4.75450E-01       2.54118E-01
+     2                   -2.76141E-01       3.68121E-02
+     3                    1.98402E-02      -3.23959E-02
+     4                    3.17753E-02       2.41329E-02
+4 0 *********** CCCS-thr-pro
+     1                   -1.46596E+00      -1.78082E-01
+     2                    3.64356E-01      -2.36500E-01
+     3                   -2.18599E-01      -2.65481E-01
+     4                    2.98444E-02      -8.51331E-03
+4 0 *********** CCCS-ser-cys
+     1                   -1.04837E+00      -6.10995E-01
+     2                   -1.41701E-01      -2.85795E-01
+     3                    2.72913E-01      -5.66441E-02
+     4                   -1.15430E-01       1.18261E-01
+4 0 *********** CCCS-ser-met
+     1                   -7.53509E-01      -1.07956E-01
+     2                   -3.96696E-01       7.46363E-02
+     3                    1.45212E-01      -1.03265E-01
+     4                   -5.12330E-03       4.33481E-02
+4 0 *********** CCCS-ser-phe
+     1                   -8.86745E-01      -1.49766E-01
+     2                   -2.52304E-01       3.97771E-01
+     3                   -3.63396E-02      -1.43342E-01
+     4                    3.20231E-02       6.09485E-02
+4 0 *********** CCCS-ser-ile
+     1                   -9.81862E-01      -1.93356E-01
+     2                   -6.47003E-01       1.05026E-01
+     3                    2.60292E-01      -1.94239E-01
+     4                   -1.34015E-03      -6.87713E-04
+4 0 *********** CCCS-ser-leu
+     1                   -6.55843E-01       1.84284E-01
+     2                   -7.79829E-01       3.69260E-01
+     3                    9.90230E-02      -1.49577E-01
+     4                    2.84450E-02      -5.30532E-02
+4 0 *********** CCCS-ser-val
+     1                   -8.84912E-01      -1.43814E-01
+     2                   -7.19527E-01       1.80517E-01
+     3                    2.55997E-01      -1.65153E-01
+     4                    2.14705E-02      -1.71934E-02
+4 0 *********** CCCS-ser-trp
+     1                   -9.10824E-01      -7.98788E-02
+     2                   -2.66428E-01       2.50268E-01
+     3                    1.56151E-03      -1.57157E-01
+     4                    3.90715E-02       6.46676E-02
+4 0 *********** CCCS-ser-tyr
+     1                   -8.72452E-01      -1.33650E-01
+     2                   -2.16929E-01       3.71744E-01
+     3                   -4.87209E-02      -1.43150E-01
+     4                    4.01808E-02       7.72556E-02
+4 0 *********** CCCS-ser-ala
+     1                   -5.84042E-01       2.54320E-02
+     2                   -7.23774E-01      -4.84211E-01
+     3                    2.01131E-01       1.15642E-02
+     4                    2.58175E-02       4.67270E-02
+4 0 *********** CCCS-ser-gly
      1                    0.00000E+00       0.00000E+00
      2                    0.00000E+00       0.00000E+00
      3                    0.00000E+00       0.00000E+00
      4                    0.00000E+00       0.00000E+00
-     5                    0.00000E+00       0.00000E+00
-     6                    0.00000E+00       0.00000E+00
-6 0 *********** CCCS-ser-thr
-     1                   -1.97745E-01       1.94350E-01
-     2                    2.45763E-01       1.88788E-01
-     3                   -1.29060E-01      -2.02534E-02
-     4                    6.11179E-02       5.19690E-02
-     5                   -1.31878E-01      -2.90480E-03
-     6                    1.64361E-02      -7.65508E-02
-6 0 *********** CCCS-ser-ser
-     1                   -2.59272E-01       2.20590E-01
-     2                   -8.91058E-02       5.87615E-01
-     3                   -7.83145E-02      -1.25140E-01
-     4                   -2.04629E-01       2.79464E-01
-     5                    8.99667E-02      -9.65788E-02
-     6                   -1.92229E-01      -4.95892E-01
-6 0 *********** CCCS-ser-gln
-     1                   -1.57205E-01       2.02914E-01
-     2                    7.69219E-02       2.87705E-01
-     3                   -1.06061E-01      -4.95700E-02
-     4                   -4.76242E-02       8.41118E-02
-     5                   -5.30026E-02      -2.77578E-02
-     6                   -4.30948E-02      -1.67343E-01
-6 0 *********** CCCS-ser-asn
-     1                   -2.42118E-01       2.33249E-01
-     2                   -1.86843E-01       3.29565E-01
-     3                   -1.67620E-01      -6.04880E-02
-     4                   -1.59874E-01       1.75704E-01
-     5                    2.45600E-02      -9.72523E-02
-     6                   -1.17590E-01      -3.03357E-01
-6 0 *********** CCCS-ser-glu
-     1                   -1.30009E-01       2.18036E-01
-     2                    1.29245E-01       2.86502E-01
-     3                   -9.11889E-02      -4.26156E-02
-     4                   -1.88100E-02       7.31172E-02
-     5                   -5.91435E-02      -1.66696E-02
-     6                   -2.80203E-02      -1.41942E-01
-6 0 *********** CCCS-ser-asp
-     1                   -2.47345E-01       2.00869E-01
-     2                   -1.61372E-01       3.33032E-01
-     3                   -1.23519E-01      -8.38555E-03
-     4                   -1.23644E-01       1.68634E-01
-     5                   -1.94355E-02      -7.11329E-02
-     6                   -1.08142E-01      -2.56694E-01
-6 0 *********** CCCS-ser-his
-     1                   -1.76492E-01       2.94431E-01
-     2                   -1.61494E-01       2.67854E-01
-     3                   -1.87059E-01       5.16473E-02
-     4                   -5.30497E-02       1.06951E-01
-     5                   -1.20051E-01      -3.62362E-02
-     6                   -5.13175E-02      -1.17525E-01
-6 0 *********** CCCS-ser-arg
-     1                   -1.09439E-01       1.45623E-01
-     2                    1.86111E-01       1.04780E-01
-     3                   -8.84665E-02      -9.85560E-02
-     4                   -3.40626E-02       6.04373E-02
-     5                   -3.74758E-02      -4.22340E-02
-     6                   -3.85764E-02      -1.34467E-01
-6 0 *********** CCCS-ser-lys
-     1                   -1.24755E-01       1.51129E-01
-     2                    2.25444E-01       6.38137E-02
-     3                   -1.11822E-01      -7.39267E-02
-     4                    1.80943E-02       3.58601E-02
-     5                   -9.00375E-02      -2.91304E-02
-     6                   -7.55953E-03      -8.05218E-02
-6 0 *********** CCCS-ser-pro
-     1                    1.23702E-01      -4.50490E-01
-     2                   -4.02980E-01      -2.53802E-02
-     3                   -1.16646E-01      -3.27125E-01
-     4                    2.09094E-02       3.66850E-01
-     5                    2.13675E-01      -1.35415E-01
-     6                   -2.40190E-01      -5.90493E-01
-6 0 *********** CCCS-gln-cys
-     1                   -9.11312E-01       4.86885E-01
-     2                   -1.46991E-01       3.27481E-01
-     3                   -1.98803E-01      -5.36682E-02
-     4                   -8.46335E-02       5.74431E-02
-     5                   -1.06336E-01      -3.30588E-02
-     6                   -3.59060E-02      -1.25129E-01
-6 0 *********** CCCS-gln-met
-     1                   -5.83890E-01       5.57960E-01
-     2                    1.54372E-01       1.07370E-01
-     3                   -9.64036E-02       1.08135E-02
-     4                   -8.64409E-03       9.44125E-02
-     5                   -1.31562E-01      -1.63110E-02
-     6                   -6.61752E-03      -1.32402E-02
-6 0 *********** CCCS-gln-phe
-     1                   -5.10151E-01       7.11157E-01
-     2                    9.52633E-02       2.44852E-02
-     3                   -3.42555E-02      -9.90817E-02
-     4                   -2.15379E-02       8.59399E-02
-     5                   -5.93982E-02      -3.53258E-02
-     6                   -2.67572E-02      -2.43571E-02
-6 0 *********** CCCS-gln-ile
-     1                   -6.26222E-01       7.06991E-01
-     2                    1.88476E-01       5.54091E-02
-     3                   -1.01818E-01       8.27453E-02
-     4                    1.62938E-02       1.11930E-01
-     5                   -1.77627E-01      -1.19435E-02
-     6                    1.40951E-02       4.82151E-02
-6 0 *********** CCCS-gln-leu
-     1                   -4.72781E-01       5.98271E-01
-     2                    3.29982E-01       3.21820E-03
-     3                    8.55752E-02      -1.49748E-02
-     4                   -3.65208E-02       1.10640E-01
-     5                    2.90995E-02      -4.52029E-02
-     6                   -2.63046E-02      -2.09016E-02
-6 0 *********** CCCS-gln-val
-     1                   -5.71526E-01       6.71004E-01
-     2                    2.05800E-01      -2.14564E-03
-     3                   -5.13530E-02       6.69360E-02
-     4                   -3.45057E-02       1.12505E-01
-     5                   -1.11706E-01      -2.25606E-02
-     6                   -1.18741E-02       4.71185E-02
-6 0 *********** CCCS-gln-trp
-     1                   -4.72439E-01       6.75729E-01
-     2                    8.52127E-02       9.84391E-02
-     3                   -6.43783E-02      -7.28928E-02
-     4                   -2.35855E-02       8.75507E-02
-     5                   -6.96126E-02      -2.92815E-02
-     6                   -2.66099E-02      -4.08272E-02
-6 0 *********** CCCS-gln-tyr
-     1                   -4.86038E-01       6.86094E-01
-     2                    5.71755E-02       5.68739E-02
-     3                   -8.13157E-03      -1.36463E-01
-     4                   -6.98789E-02       1.09435E-01
-     5                   -4.18579E-03      -4.95531E-02
-     6                   -5.90516E-02      -9.01847E-02
-6 0 *********** CCCS-gln-ala
-     1                   -6.95425E-01       2.17216E-01
-     2                    2.84597E-01       4.17930E-01
-     3                   -7.23778E-02       4.76704E-02
-     4                   -1.68734E-01       1.85224E-01
-     5                    1.82523E-02      -2.31172E-02
-     6                   -1.28547E-01      -2.21400E-01
-6 0 *********** CCCS-gln-gly
+4 0 *********** CCCS-ser-thr
+     1                   -9.04091E-01      -1.14038E-01
+     2                   -5.51718E-01      -1.18229E-01
+     3                    1.98503E-01      -1.00926E-01
+     4                   -5.00525E-03       2.62573E-02
+4 0 *********** CCCS-ser-ser
+     1                   -1.21903E+00      -1.13590E+00
+     2                    1.10102E-01      -4.44413E-01
+     3                    8.51782E-02      -3.48694E-02
+     4                   -1.04601E-01       1.08914E-02
+4 0 *********** CCCS-ser-gln
+     1                   -9.00164E-01      -1.94782E-01
+     2                   -2.32413E-01      -1.81809E-01
+     3                    3.42637E-03      -1.34012E-01
+     4                   -1.13839E-02       8.78613E-02
+4 0 *********** CCCS-ser-asn
+     1                   -1.00506E+00      -7.20429E-01
+     2                    1.84999E-01      -3.76506E-01
+     3                    2.75927E-02      -1.52767E-02
+     4                   -3.90060E-02       7.92171E-02
+4 0 *********** CCCS-ser-glu
+     1                   -1.01415E+00      -1.64873E-01
+     2                   -3.38425E-01      -8.18384E-02
+     3                    2.91754E-02      -1.74557E-01
+     4                    2.24211E-02       6.18333E-02
+4 0 *********** CCCS-ser-asp
+     1                   -1.10875E+00      -8.78415E-01
+     2                    1.03249E-01      -4.25272E-01
+     3                    1.91494E-02       6.71157E-02
+     4                   -1.74906E-02       6.09993E-02
+4 0 *********** CCCS-ser-his
+     1                   -1.05074E+00      -6.95434E-01
+     2                    2.12439E-01      -1.69617E-01
+     3                    2.07914E-01      -5.80538E-02
+     4                   -2.43340E-02      -1.00341E-02
+4 0 *********** CCCS-ser-arg
+     1                   -7.23069E-01       4.20717E-02
+     2                   -3.65552E-01       2.58250E-01
+     3                    4.00962E-02      -1.34337E-01
+     4                   -1.39705E-02      -6.73942E-03
+4 0 *********** CCCS-ser-lys
+     1                   -6.17249E-01       1.39288E-01
+     2                   -5.23413E-01       2.16254E-01
+     3                    1.24271E-01      -8.68823E-02
+     4                    1.69791E-02      -1.07765E-02
+4 0 *********** CCCS-ser-pro
+     1                   -1.80852E+00      -1.13946E+00
+     2                   -2.23424E-01      -3.04544E-01
+     3                   -2.06562E-02      -2.72521E-01
+     4                   -1.05566E-01       1.34185E-01
+4 0 *********** CCCS-gln-cys
+     1                   -8.92424E-01      -5.07387E-01
+     2                   -2.42104E-02      -4.24023E-02
+     3                    1.02088E-01      -1.39458E-01
+     4                   -9.38427E-03       5.45754E-02
+4 0 *********** CCCS-gln-met
+     1                   -6.52447E-01      -1.51895E-02
+     2                   -1.90492E-01       6.94244E-02
+     3                    3.21838E-02      -7.49475E-02
+     4                   -2.23481E-03       3.86823E-02
+4 0 *********** CCCS-gln-phe
+     1                   -7.26817E-01       3.40560E-02
+     2                   -7.70293E-02       2.09886E-01
+     3                   -9.15611E-02      -3.53401E-02
+     4                    5.22865E-02       4.07427E-02
+4 0 *********** CCCS-gln-ile
+     1                   -8.16693E-01      -5.89724E-02
+     2                   -2.43021E-01       7.80091E-02
+     3                    2.10517E-02      -1.25236E-01
+     4                   -3.01370E-02       3.17542E-02
+4 0 *********** CCCS-gln-leu
+     1                   -5.65181E-01       1.91999E-01
+     2                   -3.29198E-01       2.16747E-01
+     3                    2.92818E-03      -4.08838E-02
+     4                   -2.38458E-02       5.62057E-02
+4 0 *********** CCCS-gln-val
+     1                   -7.29652E-01      -3.69959E-03
+     2                   -2.89669E-01       1.14813E-01
+     3                    3.10314E-02      -1.01801E-01
+     4                   -2.27825E-02       4.27327E-02
+4 0 *********** CCCS-gln-trp
+     1                   -7.66079E-01       5.39907E-02
+     2                   -9.03988E-02       1.34352E-01
+     3                   -6.45456E-02      -5.61522E-02
+     4                    4.25952E-02       3.57759E-02
+4 0 *********** CCCS-gln-tyr
+     1                   -7.16548E-01       3.52292E-02
+     2                   -6.46610E-02       1.99411E-01
+     3                   -9.15575E-02      -3.54834E-02
+     4                    5.79160E-02       4.34072E-02
+4 0 *********** CCCS-gln-ala
+     1                   -4.87342E-01      -3.86897E-02
+     2                   -3.86278E-01      -1.76526E-01
+     3                    5.77582E-02      -1.40930E-02
+     4                   -3.92891E-02      -5.27642E-02
+4 0 *********** CCCS-gln-gly
      1                    0.00000E+00       0.00000E+00
      2                    0.00000E+00       0.00000E+00
      3                    0.00000E+00       0.00000E+00
      4                    0.00000E+00       0.00000E+00
-     5                    0.00000E+00       0.00000E+00
-     6                    0.00000E+00       0.00000E+00
-6 0 *********** CCCS-gln-thr
-     1                   -8.50426E-01       4.89491E-01
-     2                    3.99478E-01       2.09026E-01
-     3                   -1.41284E-01       1.10074E-01
-     4                   -3.46067E-02       1.07820E-01
-     5                   -1.58159E-01       1.26326E-02
-     6                   -2.36300E-02       1.51098E-03
-6 0 *********** CCCS-gln-ser
-     1                   -1.17660E+00       4.15931E-01
-     2                   -3.09073E-01       7.38224E-01
-     3                   -2.33517E-01      -1.31343E-01
-     4                   -1.66299E-01       1.19421E-02
-     5                   -2.90927E-02      -5.55764E-02
-     6                   -5.19929E-02      -3.03291E-01
-6 0 *********** CCCS-gln-gln
-     1                   -6.65168E-01       5.29683E-01
-     2                    1.33416E-02       3.02582E-01
-     3                   -1.66643E-01      -1.01792E-02
-     4                   -1.88124E-02       7.46125E-02
-     5                   -1.51702E-01      -5.00831E-03
-     6                   -1.36721E-02      -7.48026E-02
-6 0 *********** CCCS-gln-asn
-     1                   -9.21672E-01       2.24533E-01
-     2                   -3.68596E-01       3.07480E-01
-     3                   -2.19442E-01      -1.34108E-01
-     4                   -7.48838E-02       3.57739E-02
-     5                   -6.55911E-02      -3.98105E-02
-     6                   -4.46918E-02      -1.89147E-01
-6 0 *********** CCCS-gln-glu
-     1                   -6.71126E-01       6.53436E-01
-     2                    7.06504E-02       3.01008E-01
-     3                   -1.52336E-01       2.65357E-02
-     4                   -2.46344E-02       9.46027E-02
-     5                   -1.41873E-01      -2.62087E-03
-     6                   -1.84508E-02      -4.30433E-02
-6 0 *********** CCCS-gln-asp
-     1                   -1.07041E+00      -8.04267E-02
-     2                   -2.16234E-01       4.79218E-01
-     3                   -1.80989E-01      -9.83985E-03
-     4                   -1.04428E-01       2.70860E-02
-     5                   -1.09274E-01      -3.65505E-02
-     6                   -3.50950E-02      -2.36589E-01
-6 0 *********** CCCS-gln-his
-     1                   -8.73104E-01       5.15609E-01
-     2                   -3.54744E-01       2.29926E-01
-     3                   -2.83231E-01      -8.62836E-02
-     4                   -2.19414E-02       3.58189E-02
-     5                   -1.13149E-01      -2.96843E-02
-     6                   -2.63492E-02      -8.21583E-02
-6 0 *********** CCCS-gln-arg
-     1                   -4.39318E-01       5.47481E-01
-     2                    1.54876E-01       8.03944E-02
-     3                    3.33358E-03      -4.84185E-02
-     4                   -5.17340E-02       1.13528E-01
-     5                   -3.25373E-02      -4.28430E-02
-     6                   -3.52592E-02      -7.06679E-02
-6 0 *********** CCCS-gln-lys
-     1                   -4.73087E-01       5.33347E-01
-     2                    2.48300E-01       3.16521E-02
-     3                   -2.28692E-02       4.71487E-04
-     4                    2.11293E-03       8.64580E-02
-     5                   -7.88371E-02      -2.82020E-02
-     6                   -1.78632E-03      -4.88562E-03
-6 0 *********** CCCS-gln-pro
-     1                    1.45069E+00       2.94471E-01
-     2                   -7.56812E-01      -4.03113E-01
-     3                   -8.17387E-01      -7.63617E-01
-     4                   -3.99971E-01       3.80166E-01
-     5                    2.98555E-01       1.23289E-01
-     6                   -7.36956E-02      -3.46063E-01
-6 0 *********** CCCS-asn-cys
-     1                   -9.81243E-01       7.38947E-01
-     2                   -1.27216E-01       2.64776E-01
-     3                   -1.89802E-01      -2.42134E-02
-     4                   -6.40229E-02       8.29857E-02
-     5                   -1.58300E-01      -2.72951E-02
-     6                   -1.91836E-02      -6.96382E-02
-6 0 *********** CCCS-asn-met
-     1                   -5.28844E-01       6.71403E-01
-     2                    1.13849E-01       6.62739E-02
-     3                   -6.58071E-02      -2.43809E-02
-     4                    9.86111E-03       1.07713E-01
-     5                   -1.34817E-01      -2.10671E-02
-     6                    1.44374E-03      -6.33229E-03
-6 0 *********** CCCS-asn-phe
-     1                   -4.09384E-01       8.49907E-01
-     2                    8.47627E-04       1.23925E-02
-     3                   -3.57423E-02      -1.65132E-01
-     4                   -1.03322E-02       8.46689E-02
-     5                   -5.54326E-02      -2.93923E-02
-     6                   -3.75781E-02      -3.35103E-02
-6 0 *********** CCCS-asn-ile
-     1                   -5.64930E-01       8.72982E-01
-     2                    9.55892E-02      -1.75407E-02
-     3                   -9.29467E-03       2.53323E-02
-     4                    3.21160E-02       1.61331E-01
-     5                   -1.92475E-01      -4.48645E-02
-     6                    4.18638E-02       1.77003E-02
-6 0 *********** CCCS-asn-leu
-     1                   -3.78356E-01       6.97780E-01
-     2                    2.66114E-01      -7.37090E-02
-     3                    1.27426E-01      -7.85588E-02
-     4                   -1.59465E-02       1.21971E-01
-     5                    1.23339E-02      -6.63152E-02
-     6                   -7.42130E-03      -4.14076E-02
-6 0 *********** CCCS-asn-val
-     1                   -5.04308E-01       8.10321E-01
-     2                    1.18691E-01      -7.66508E-02
-     3                    2.96895E-02       1.85849E-02
-     4                   -2.11599E-02       1.57982E-01
-     5                   -1.30426E-01      -5.59587E-02
-     6                    1.61186E-02       1.32968E-02
-6 0 *********** CCCS-asn-trp
-     1                   -3.82884E-01       8.01736E-01
-     2                    2.56529E-02       8.67306E-02
-     3                   -7.40116E-02      -1.16420E-01
-     4                   -3.60492E-04       8.04250E-02
-     5                   -7.83570E-02      -2.24886E-02
-     6                   -2.59654E-02      -2.75688E-02
-6 0 *********** CCCS-asn-tyr
-     1                   -3.88971E-01       8.18540E-01
-     2                   -3.06476E-02       5.30580E-02
-     3                   -1.58166E-02      -2.02065E-01
-     4                   -5.97860E-02       1.08157E-01
-     5                    2.45092E-03      -4.32023E-02
-     6                   -7.22697E-02      -9.84011E-02
-6 0 *********** CCCS-asn-ala
-     1                   -6.90939E-01       3.08987E-01
-     2                    3.07003E-01       3.25144E-01
-     3                   -3.00035E-03       4.85177E-02
-     4                   -1.66492E-01       1.79254E-01
-     5                    5.68450E-02      -2.69275E-02
-     6                   -1.24516E-01      -1.76014E-01
-6 0 *********** CCCS-asn-gly
+4 0 *********** CCCS-gln-thr
+     1                   -7.80760E-01      -6.13841E-02
+     2                   -2.35612E-01      -1.24991E-02
+     3                    2.49293E-02      -8.20607E-02
+     4                   -3.06675E-02       6.90262E-03
+4 0 *********** CCCS-gln-ser
+     1                   -1.03788E+00      -8.88069E-01
+     2                    5.34243E-02       5.10125E-02
+     3                    1.50205E-01      -2.08371E-01
+     4                   -3.01558E-02       2.63968E-02
+4 0 *********** CCCS-gln-gln
+     1                   -8.04285E-01      -1.29508E-01
+     2                   -9.34017E-02      -6.37414E-02
+     3                   -5.87788E-02      -9.53064E-02
+     4                    1.00333E-03       3.02731E-02
+4 0 *********** CCCS-gln-asn
+     1                   -8.38358E-01      -6.14264E-01
+     2                    8.17134E-02      -9.24163E-02
+     3                    5.51736E-02      -1.03468E-01
+     4                    2.68239E-02       5.56177E-02
+4 0 *********** CCCS-gln-glu
+     1                   -8.96027E-01      -8.93257E-02
+     2                   -1.12126E-01      -9.88092E-03
+     3                   -6.86206E-02      -1.06623E-01
+     4                    1.56355E-03       1.49187E-02
+4 0 *********** CCCS-gln-asp
+     1                   -9.22333E-01      -7.13812E-01
+     2                    5.02866E-02      -5.05264E-02
+     3                    7.80833E-02      -1.05819E-01
+     4                    2.92431E-02       4.29878E-02
+4 0 *********** CCCS-gln-his
+     1                   -8.45032E-01      -5.83060E-01
+     2                    1.08484E-01      -2.73417E-02
+     3                    1.30266E-01      -1.25573E-01
+     4                    1.45373E-02       5.90930E-03
+4 0 *********** CCCS-gln-arg
+     1                   -6.20503E-01       1.20432E-01
+     2                   -1.63002E-01       1.57146E-01
+     3                   -2.74049E-02      -5.80091E-02
+     4                   -8.73186E-03       2.35626E-02
+4 0 *********** CCCS-gln-lys
+     1                   -5.28575E-01       1.73025E-01
+     2                   -2.56094E-01       1.51170E-01
+     3                    3.46088E-02      -3.83785E-02
+     4                   -5.83263E-03       2.90363E-02
+4 0 *********** CCCS-gln-pro
+     1                   -1.54478E+00      -7.03617E-01
+     2                    1.77756E-01       2.22580E-01
+     3                   -8.84134E-02      -4.66760E-01
+     4                   -7.23375E-02       1.06350E-01
+4 0 *********** CCCS-asn-cys
+     1                   -9.82525E-01      -3.51632E-01
+     2                   -2.52515E-01      -1.11964E-01
+     3                    1.39576E-01      -1.96110E-01
+     4                   -4.65103E-03       8.79464E-02
+4 0 *********** CCCS-asn-met
+     1                   -6.91677E-01       7.41541E-02
+     2                   -2.56189E-01       2.36130E-01
+     3                    1.10713E-02      -1.44067E-01
+     4                    3.06039E-02       2.74767E-02
+4 0 *********** CCCS-asn-phe
+     1                   -8.00835E-01       1.00115E-01
+     2                   -1.07459E-02       3.91741E-01
+     3                   -1.24297E-01      -2.84366E-02
+     4                    6.54387E-02      -3.93435E-03
+4 0 *********** CCCS-asn-ile
+     1                   -8.79446E-01       4.35312E-02
+     2                   -3.90415E-01       3.37774E-01
+     3                   -7.49679E-03      -2.43611E-01
+     4                    6.60991E-03       3.25451E-02
+4 0 *********** CCCS-asn-leu
+     1                   -5.41915E-01       2.78822E-01
+     2                   -3.53500E-01       5.72411E-01
+     3                   -4.69218E-02      -8.76969E-02
+     4                   -2.13995E-02      -1.69204E-03
+4 0 *********** CCCS-asn-val
+     1                   -7.84056E-01       7.67350E-02
+     2                   -4.05088E-01       4.09834E-01
+     3                    6.41454E-03      -2.09256E-01
+     4                    1.00253E-02       1.59303E-02
+4 0 *********** CCCS-asn-trp
+     1                   -8.15609E-01       1.46881E-01
+     2                   -8.28472E-02       2.99037E-01
+     3                   -1.03392E-01      -7.04564E-02
+     4                    6.42105E-02      -3.85424E-03
+4 0 *********** CCCS-asn-tyr
+     1                   -7.88025E-01       1.06272E-01
+     2                    2.66433E-03       3.62107E-01
+     3                   -1.27500E-01      -2.45225E-02
+     4                    7.87480E-02      -3.57991E-03
+4 0 *********** CCCS-asn-ala
+     1                   -5.02302E-01       7.78595E-02
+     2                   -6.89111E-01      -3.28269E-03
+     3                    8.33343E-02      -1.01783E-01
+     4                    4.50539E-03      -2.04876E-02
+4 0 *********** CCCS-asn-gly
      1                    0.00000E+00       0.00000E+00
      2                    0.00000E+00       0.00000E+00
      3                    0.00000E+00       0.00000E+00
      4                    0.00000E+00       0.00000E+00
-     5                    0.00000E+00       0.00000E+00
-     6                    0.00000E+00       0.00000E+00
-6 0 *********** CCCS-asn-thr
-     1                   -8.20768E-01       6.36954E-01
-     2                    3.63215E-01       8.57219E-02
-     3                   -4.68729E-02       9.70987E-02
-     4                   -5.60658E-02       1.28204E-01
-     5                   -1.17309E-01      -3.91918E-03
-     6                   -2.61601E-02       3.27244E-02
-6 0 *********** CCCS-asn-ser
-     1                   -1.48082E+00       9.73863E-01
-     2                   -2.39555E-01       5.47266E-01
-     3                   -2.48177E-01      -6.78655E-02
-     4                   -1.22407E-01       3.06881E-02
-     5                   -1.14624E-01      -3.91831E-02
-     6                   -2.09710E-02      -1.05869E-01
-6 0 *********** CCCS-asn-gln
-     1                   -6.38601E-01       6.72814E-01
-     2                    1.27532E-02       2.90820E-01
-     3                   -1.61997E-01      -3.36020E-02
-     4                    3.71112E-03       8.47105E-02
-     5                   -1.56262E-01       1.06251E-03
-     6                   -1.20994E-02      -5.67135E-02
-6 0 *********** CCCS-asn-asn
-     1                   -1.03529E+00       4.09695E-01
-     2                   -2.82458E-01       3.32931E-01
-     3                   -2.72391E-01      -8.49418E-02
-     4                   -6.30248E-02       3.01867E-02
-     5                   -1.08756E-01      -4.42677E-02
-     6                   -1.90216E-02      -1.43975E-01
-6 0 *********** CCCS-asn-glu
-     1                   -6.24444E-01       8.36389E-01
-     2                    3.08403E-02       2.67311E-01
-     3                   -1.18897E-01      -1.36358E-02
-     4                    3.23561E-03       1.10909E-01
-     5                   -1.41815E-01      -2.03370E-03
-     6                   -1.20046E-02      -3.04993E-02
-6 0 *********** CCCS-asn-asp
-     1                   -1.31230E+00       6.08324E-02
-     2                   -4.66516E-03       4.89280E-01
-     3                   -2.31381E-01       2.65240E-02
-     4                   -7.91981E-02       5.00199E-02
-     5                   -1.61024E-01      -1.30875E-02
-     6                   -2.50555E-02      -1.88560E-01
-6 0 *********** CCCS-asn-his
-     1                   -9.47521E-01       8.00586E-01
-     2                   -3.84671E-01       2.07295E-01
-     3                   -2.53791E-01      -5.33085E-02
-     4                   -3.84714E-02       5.82850E-02
-     5                   -1.28432E-01      -4.38477E-02
-     6                   -2.18627E-02      -3.71136E-02
-6 0 *********** CCCS-asn-arg
-     1                   -3.62848E-01       6.33833E-01
-     2                    1.08980E-01       4.83759E-02
-     3                    2.27920E-02      -9.80776E-02
-     4                   -3.78147E-02       1.19442E-01
-     5                   -3.38356E-02      -4.62190E-02
-     6                   -3.48041E-02      -8.54747E-02
-6 0 *********** CCCS-asn-lys
-     1                   -3.99732E-01       6.17116E-01
-     2                    2.02924E-01      -1.94415E-02
-     3                    6.02302E-03      -4.65917E-02
-     4                    1.73784E-02       9.51469E-02
-     5                   -8.75523E-02      -4.03373E-02
-     6                    8.76732E-03      -1.66787E-02
-6 0 *********** CCCS-asn-pro
-     1                    2.80167E+00       4.81081E-01
-     2                   -2.07001E-01       4.08283E-01
-     3                   -9.00332E-01      -5.09962E-02
-     4                   -6.53642E-01       6.46736E-01
-     5                    1.64194E-01       4.80608E-02
-     6                   -1.25901E-01      -4.74117E-01
-6 0 *********** CCCS-glu-cys
-     1                   -6.44744E-01       1.94963E-01
-     2                   -1.23400E-01       4.72754E-01
-     3                   -1.80354E-01      -6.53012E-02
-     4                   -1.39261E-01       9.03505E-02
-     5                   -4.92369E-02      -4.94551E-02
-     6                   -7.20235E-02      -2.70591E-01
-6 0 *********** CCCS-glu-met
-     1                   -5.11248E-01       3.59750E-01
-     2                    2.15710E-01       1.46131E-01
-     3                   -1.10520E-01       8.35251E-03
-     4                   -4.87025E-03       7.79767E-02
-     5                   -1.08686E-01      -1.06252E-02
-     6                   -1.36649E-02      -4.54532E-02
-6 0 *********** CCCS-glu-phe
-     1                   -4.70125E-01       4.63112E-01
-     2                    2.17518E-01       3.42238E-02
-     3                   -6.31706E-02      -5.49241E-02
-     4                   -1.55684E-02       6.04560E-02
-     5                   -6.59428E-02      -3.24503E-02
-     6                   -1.88665E-02      -2.84531E-02
-6 0 *********** CCCS-glu-ile
-     1                   -5.52165E-01       4.40316E-01
-     2                    2.86501E-01       1.19971E-01
-     3                   -1.57400E-01       7.00972E-02
-     4                    5.58583E-02       7.03934E-02
-     5                   -1.59460E-01       5.39092E-03
-     6                    1.42226E-02       3.27814E-02
-6 0 *********** CCCS-glu-leu
-     1                   -4.63638E-01       4.18084E-01
-     2                    3.98640E-01       5.96325E-03
-     3                    5.68312E-02      -1.85701E-02
-     4                   -2.67309E-02       8.01931E-02
-     5                    4.54554E-02      -3.67789E-02
-     6                   -3.30695E-02      -2.59191E-02
-6 0 *********** CCCS-glu-val
-     1                   -5.10509E-01       4.37881E-01
-     2                    2.83195E-01       4.98836E-02
-     3                   -1.01193E-01       4.27127E-02
-     4                    9.21017E-03       7.68823E-02
-     5                   -9.97160E-02      -6.91023E-03
-     6                   -9.61703E-03       1.81664E-02
-6 0 *********** CCCS-glu-trp
-     1                   -4.41061E-01       4.37295E-01
-     2                    1.95095E-01       1.00936E-01
-     3                   -7.60768E-02      -3.90511E-02
-     4                   -2.35785E-02       7.06695E-02
-     5                   -6.54462E-02      -2.81214E-02
-     6                   -2.40580E-02      -4.58926E-02
-6 0 *********** CCCS-glu-tyr
-     1                   -4.45689E-01       4.45616E-01
-     2                    1.77315E-01       5.85893E-02
-     3                   -3.58001E-02      -8.51341E-02
-     4                   -6.16139E-02       8.15937E-02
-     5                   -1.81915E-02      -4.55243E-02
-     6                   -4.70711E-02      -8.39008E-02
-6 0 *********** CCCS-glu-ala
-     1                   -6.18616E-01       1.05845E-01
-     2                    2.99093E-01       4.46810E-01
-     3                   -7.80112E-02       1.64218E-02
-     4                   -1.36393E-01       1.82471E-01
-     5                    7.08592E-03      -2.56853E-02
-     6                   -1.11483E-01      -2.70616E-01
-6 0 *********** CCCS-glu-gly
+4 0 *********** CCCS-asn-thr
+     1                   -8.11013E-01       6.59891E-02
+     2                   -4.26966E-01       1.74948E-01
+     3                    1.65546E-02      -1.73767E-01
+     4                    1.62799E-02       1.83886E-02
+4 0 *********** CCCS-asn-ser
+     1                   -1.06150E+00      -7.20223E-01
+     2                   -2.64205E-01      -2.70668E-01
+     3                    1.82935E-01      -1.36872E-01
+     4                   -8.21001E-02       2.23903E-02
+4 0 *********** CCCS-asn-gln
+     1                   -8.31456E-01       6.94561E-03
+     2                   -2.57390E-01      -6.59889E-04
+     3                   -9.34647E-02      -1.03075E-01
+     4                    5.54687E-02       4.35942E-02
+4 0 *********** CCCS-asn-asn
+     1                   -9.21745E-01      -4.50877E-01
+     2                   -1.26524E-01      -3.04363E-01
+     3                    8.91806E-02      -6.87808E-02
+     4                    3.45027E-03       4.84865E-02
+4 0 *********** CCCS-asn-glu
+     1                   -9.20190E-01       5.35560E-02
+     2                   -2.79315E-01       1.17997E-01
+     3                   -1.06749E-01      -1.38302E-01
+     4                    4.73823E-02       2.11619E-02
+4 0 *********** CCCS-asn-asp
+     1                   -1.00292E+00      -5.61433E-01
+     2                   -2.15450E-01      -2.73663E-01
+     3                    1.43746E-01      -4.62991E-02
+     4                   -2.84376E-03       2.89608E-02
+4 0 *********** CCCS-asn-his
+     1                   -9.46800E-01      -4.06137E-01
+     2                   -2.58896E-02      -2.06499E-01
+     3                    1.62179E-01      -1.74252E-01
+     4                   -5.68963E-02      -5.58782E-03
+4 0 *********** CCCS-asn-arg
+     1                   -6.34581E-01       2.06273E-01
+     2                   -1.47943E-01       3.52432E-01
+     3                   -7.07501E-02      -8.73140E-02
+     4                   -7.27691E-03       1.39072E-02
+4 0 *********** CCCS-asn-lys
+     1                   -5.18691E-01       2.52763E-01
+     2                   -2.70015E-01       3.87332E-01
+     3                    1.24213E-02      -9.85008E-02
+     4                   -1.38280E-04      -9.05424E-04
+4 0 *********** CCCS-asn-pro
+     1                   -1.35260E+00      -5.40866E-01
+     2                   -4.23502E-01       7.57498E-02
+     3                   -9.66377E-03      -3.95838E-01
+     4                   -1.07416E-01       1.33385E-01
+4 0 *********** CCCS-glu-cys
+     1                   -9.26658E-01      -5.25130E-01
+     2                   -1.46141E-02      -8.43380E-02
+     3                    1.18348E-01      -1.11715E-01
+     4                   -2.52483E-02       5.22072E-02
+4 0 *********** CCCS-glu-met
+     1                   -6.70146E-01      -2.45277E-02
+     2                   -2.20947E-01       5.40152E-02
+     3                    5.24231E-02      -7.59906E-02
+     4                   -3.45329E-03       4.10627E-02
+4 0 *********** CCCS-glu-phe
+     1                   -7.46132E-01       1.54575E-02
+     2                   -1.12917E-01       2.21803E-01
+     3                   -8.16859E-02      -5.39614E-02
+     4                    5.01778E-02       4.34568E-02
+4 0 *********** CCCS-glu-ile
+     1                   -8.39765E-01      -6.34876E-02
+     2                   -2.92138E-01       4.98946E-02
+     3                    5.66111E-02      -1.30373E-01
+     4                   -2.67769E-02       3.74880E-02
+4 0 *********** CCCS-glu-leu
+     1                   -5.78575E-01       2.02103E-01
+     2                   -3.98231E-01       2.12278E-01
+     3                    1.49364E-02      -5.94025E-02
+     4                   -1.26158E-02       4.46635E-02
+4 0 *********** CCCS-glu-val
+     1                   -7.49311E-01      -7.45102E-03
+     2                   -3.44907E-01       9.25320E-02
+     3                    6.20556E-02      -1.08748E-01
+     4                   -1.58245E-02       4.46948E-02
+4 0 *********** CCCS-glu-trp
+     1                   -7.88016E-01       4.08201E-02
+     2                   -1.22548E-01       1.35274E-01
+     3                   -5.01657E-02      -7.13558E-02
+     4                    4.18897E-02       4.10282E-02
+4 0 *********** CCCS-glu-tyr
+     1                   -7.36009E-01       1.70572E-02
+     2                   -9.74425E-02       2.10864E-01
+     3                   -8.25035E-02      -5.34527E-02
+     4                    5.51966E-02       4.71361E-02
+4 0 *********** CCCS-glu-ala
+     1                   -5.03992E-01      -2.97856E-02
+     2                   -4.18076E-01      -2.36919E-01
+     3                    7.80568E-02      -7.41743E-03
+     4                   -3.12610E-02      -3.56243E-02
+4 0 *********** CCCS-glu-gly
      1                    0.00000E+00       0.00000E+00
      2                    0.00000E+00       0.00000E+00
      3                    0.00000E+00       0.00000E+00
      4                    0.00000E+00       0.00000E+00
-     5                    0.00000E+00       0.00000E+00
-     6                    0.00000E+00       0.00000E+00
-6 0 *********** CCCS-glu-thr
-     1                   -7.21241E-01       2.93041E-01
-     2                    4.22480E-01       2.75123E-01
-     3                   -1.58471E-01       6.54361E-02
-     4                    1.20432E-02       1.04930E-01
-     5                   -1.74487E-01       1.65512E-02
-     6                   -6.12906E-03      -6.50591E-02
-6 0 *********** CCCS-glu-ser
-     1                   -7.96094E-01       2.61733E-02
-     2                   -2.55872E-01       8.87296E-01
-     3                   -1.97595E-01      -1.07366E-01
-     4                   -2.41049E-01       9.81757E-02
-     5                    3.03423E-02      -1.01531E-01
-     6                   -1.05699E-01      -5.02121E-01
-6 0 *********** CCCS-glu-gln
-     1                   -5.50017E-01       2.96221E-01
-     2                    8.62141E-02       3.54391E-01
-     3                   -1.59793E-01       1.20104E-02
-     4                   -4.13417E-02       7.45607E-02
-     5                   -1.25927E-01      -6.95700E-03
-     6                   -2.55146E-02      -1.17098E-01
-6 0 *********** CCCS-glu-asn
-     1                   -6.09527E-01       5.05370E-02
-     2                   -3.94989E-01       4.05200E-01
-     3                   -2.23811E-01      -1.29032E-01
-     4                   -1.18679E-01       6.37159E-02
-     5                   -1.07685E-02      -7.52060E-02
-     6                   -7.51705E-02      -3.02381E-01
-6 0 *********** CCCS-glu-glu
-     1                   -5.70372E-01       3.61149E-01
-     2                    1.78779E-01       3.57460E-01
-     3                   -1.59046E-01       4.52333E-02
-     4                   -2.83182E-02       8.62852E-02
-     5                   -1.19881E-01       6.03565E-04
-     6                   -2.52658E-02      -9.67984E-02
-6 0 *********** CCCS-glu-asp
-     1                   -6.78440E-01      -1.23587E-01
-     2                   -3.18349E-01       4.98469E-01
-     3                   -1.81267E-01      -2.37933E-04
-     4                   -1.07773E-01       4.92910E-02
-     5                   -8.05626E-02      -5.58527E-02
-     6                   -5.97200E-02      -2.69735E-01
-6 0 *********** CCCS-glu-his
-     1                   -5.61071E-01       2.29906E-01
-     2                   -3.20855E-01       3.49371E-01
-     3                   -3.09949E-01      -3.10144E-02
-     4                   -3.18311E-02       1.79957E-02
-     5                   -1.28616E-01      -3.38856E-02
-     6                   -1.55391E-02      -1.38973E-01
-6 0 *********** CCCS-glu-arg
-     1                   -4.17167E-01       3.73858E-01
-     2                    2.26484E-01       8.44185E-02
-     3                   -1.76010E-02      -3.85900E-02
-     4                   -4.34399E-02       8.99905E-02
-     5                   -2.37963E-02      -3.70675E-02
-     6                   -3.63097E-02      -7.94303E-02
-6 0 *********** CCCS-glu-lys
-     1                   -4.47727E-01       3.74205E-01
-     2                    3.01625E-01       3.89187E-02
-     3                   -3.71745E-02      -3.56318E-03
-     4                    5.61010E-03       6.64647E-02
-     5                   -6.05905E-02      -2.38101E-02
-     6                   -7.99529E-03      -2.17338E-02
-6 0 *********** CCCS-glu-pro
-     1                    7.79796E-01       2.98627E-01
-     2                   -9.38815E-01      -3.78320E-01
-     3                   -6.13159E-01      -7.45476E-01
-     4                   -2.01332E-01       3.83505E-01
-     5                    2.53644E-01       1.08493E-01
-     6                   -1.68969E-01      -3.72029E-01
-6 0 *********** CCCS-asp-cys
-     1                   -9.97031E-01       6.99023E-01
-     2                   -1.26321E-01       2.57632E-01
-     3                   -1.91182E-01      -2.36356E-02
-     4                   -6.62200E-02       7.61185E-02
-     5                   -1.53450E-01      -2.99479E-02
-     6                   -1.83912E-02      -6.66655E-02
-6 0 *********** CCCS-asp-met
-     1                   -5.49775E-01       6.55826E-01
-     2                    1.18803E-01       7.13744E-02
-     3                   -6.92404E-02      -1.54224E-02
-     4                    4.08586E-03       1.07368E-01
-     5                   -1.36154E-01      -2.14907E-02
-     6                    5.70187E-04      -1.86158E-02
-6 0 *********** CCCS-asp-phe
-     1                   -4.40009E-01       8.34433E-01
-     2                    1.22408E-02       1.22408E-02
-     3                   -3.01591E-02      -1.55765E-01
-     4                   -1.03417E-02       8.83168E-02
-     5                   -5.70103E-02      -3.00169E-02
-     6                   -3.52175E-02      -2.88786E-02
-6 0 *********** CCCS-asp-ile
-     1                   -5.90845E-01       8.52911E-01
-     2                    1.08821E-01      -1.12148E-02
-     3                   -2.10850E-02       4.10654E-02
-     4                    2.23100E-02       1.57328E-01
-     5                   -1.92537E-01      -4.25249E-02
-     6                    3.74685E-02       2.14973E-02
-6 0 *********** CCCS-asp-leu
-     1                   -4.04890E-01       6.84546E-01
-     2                    2.76599E-01      -5.59060E-02
-     3                    1.21962E-01      -6.29690E-02
-     4                   -2.15471E-02       1.22683E-01
-     5                    1.51119E-02      -6.30277E-02
-     6                   -1.02194E-02      -3.84813E-02
-6 0 *********** CCCS-asp-val
-     1                   -5.28959E-01       7.91975E-01
-     2                    1.34050E-01      -6.57810E-02
-     3                    1.70532E-02       3.28594E-02
-     4                   -2.96533E-02       1.52338E-01
-     5                   -1.28133E-01      -5.16307E-02
-     6                    1.04984E-02       1.72839E-02
-6 0 *********** CCCS-asp-trp
-     1                   -4.09982E-01       7.87692E-01
-     2                    2.98843E-02       8.73770E-02
-     3                   -6.82174E-02      -1.11088E-01
-     4                   -3.77378E-03       8.44168E-02
-     5                   -7.68584E-02      -2.35420E-02
-     6                   -2.61672E-02      -2.81123E-02
-6 0 *********** CCCS-asp-tyr
-     1                   -4.18556E-01       8.03896E-01
-     2                   -2.05075E-02       5.15386E-02
-     3                   -9.20229E-03      -1.93185E-01
-     4                   -5.94545E-02       1.11660E-01
-     5                    5.98079E-04      -4.38009E-02
-     6                   -6.96195E-02      -8.90867E-02
-6 0 *********** CCCS-asp-ala
-     1                   -6.98016E-01       2.92305E-01
-     2                    3.01054E-01       3.44519E-01
-     3                   -2.03807E-02       5.42119E-02
-     4                   -1.69511E-01       1.79480E-01
-     5                    4.78578E-02      -2.45370E-02
-     6                   -1.27324E-01      -1.79644E-01
-6 0 *********** CCCS-asp-gly
+4 0 *********** CCCS-glu-thr
+     1                   -8.04543E-01      -6.20769E-02
+     2                   -2.72922E-01      -5.06136E-02
+     3                    5.50426E-02      -8.02036E-02
+     4                   -2.90912E-02       1.44716E-02
+4 0 *********** CCCS-glu-ser
+     1                   -1.10702E+00      -9.22384E-01
+     2                    1.12736E-01       8.19736E-03
+     3                    1.30474E-01      -1.88277E-01
+     4                   -3.04892E-02       2.35917E-02
+4 0 *********** CCCS-glu-gln
+     1                   -8.28918E-01      -1.37209E-01
+     2                   -1.06707E-01      -9.58291E-02
+     3                   -4.04594E-02      -9.53937E-02
+     4                   -3.91334E-03       3.89483E-02
+4 0 *********** CCCS-glu-asn
+     1                   -8.85321E-01      -6.34665E-01
+     2                    1.27028E-01      -1.28080E-01
+     3                    4.17177E-02      -8.32055E-02
+     4                    2.28902E-02       5.16544E-02
+4 0 *********** CCCS-glu-glu
+     1                   -9.23757E-01      -9.51260E-02
+     2                   -1.38889E-01      -4.10626E-02
+     3                   -4.33032E-02      -1.12057E-01
+     4                    7.27614E-04       2.53686E-02
+4 0 *********** CCCS-glu-asp
+     1                   -9.77706E-01      -7.38687E-01
+     2                    9.78649E-02      -9.31284E-02
+     3                    5.92724E-02      -7.92006E-02
+     4                    3.02832E-02       3.85875E-02
+4 0 *********** CCCS-glu-his
+     1                   -8.93583E-01      -6.06150E-01
+     2                    1.48877E-01      -4.86929E-02
+     3                    1.28527E-01      -1.05344E-01
+     4                    1.04248E-02      -9.87261E-05
+4 0 *********** CCCS-glu-arg
+     1                   -6.37452E-01       1.14969E-01
+     2                   -2.00239E-01       1.56626E-01
+     3                   -1.47293E-02      -7.20167E-02
+     4                   -6.09780E-03       2.15053E-02
+4 0 *********** CCCS-glu-lys
+     1                   -5.43918E-01       1.75298E-01
+     2                   -3.01529E-01       1.44322E-01
+     3                    4.75835E-02      -4.73502E-02
+     4                   -4.03201E-04       2.48047E-02
+4 0 *********** CCCS-glu-pro
+     1                   -1.67644E+00      -7.35341E-01
+     2                    2.37419E-01       1.70243E-01
+     3                   -1.04694E-01      -4.62205E-01
+     4                   -6.66424E-02       1.21892E-01
+4 0 *********** CCCS-asp-cys
+     1                   -1.03238E+00      -2.69353E-01
+     2                   -1.16102E-01      -1.92723E-01
+     3                    2.01706E-01      -1.68112E-01
+     4                   -5.06421E-02       1.21374E-01
+4 0 *********** CCCS-asp-met
+     1                   -6.63656E-01       1.16359E-01
+     2                   -2.65698E-01       1.09534E-01
+     3                    2.43880E-02      -1.33974E-01
+     4                    3.02189E-02       4.72081E-02
+4 0 *********** CCCS-asp-phe
+     1                   -7.28477E-01       1.52816E-01
+     2                   -8.33367E-02       2.72364E-01
+     3                   -1.44641E-01      -3.77114E-02
+     4                    8.48424E-02       1.22855E-02
+4 0 *********** CCCS-asp-ile
+     1                   -8.27894E-01       1.62544E-01
+     2                   -3.95099E-01       1.22719E-01
+     3                    5.87906E-03      -2.42851E-01
+     4                    3.67157E-02       5.84739E-02
+4 0 *********** CCCS-asp-leu
+     1                   -4.99550E-01       3.71081E-01
+     2                   -4.24432E-01       3.79671E-01
+     3                   -7.57202E-02      -9.18426E-02
+     4                   -2.69963E-03       1.11169E-02
+4 0 *********** CCCS-asp-val
+     1                   -7.27116E-01       1.90071E-01
+     2                   -4.23302E-01       1.91954E-01
+     3                    4.45001E-03      -2.05201E-01
+     4                    3.69698E-02       4.86853E-02
+4 0 *********** CCCS-asp-trp
+     1                   -7.63719E-01       1.93795E-01
+     2                   -1.35580E-01       1.80915E-01
+     3                   -1.04279E-01      -8.15742E-02
+     4                    8.03391E-02       1.55771E-02
+4 0 *********** CCCS-asp-tyr
+     1                   -7.21039E-01       1.50123E-01
+     2                   -6.83138E-02       2.55494E-01
+     3                   -1.41767E-01      -3.74128E-02
+     4                    9.22455E-02       1.67042E-02
+4 0 *********** CCCS-asp-ala
+     1                   -5.09884E-01       1.39071E-01
+     2                   -5.82229E-01      -1.54482E-01
+     3                    9.77774E-02      -1.06883E-01
+     4                   -2.92733E-03      -2.38612E-02
+4 0 *********** CCCS-asp-gly
      1                    0.00000E+00       0.00000E+00
      2                    0.00000E+00       0.00000E+00
      3                    0.00000E+00       0.00000E+00
      4                    0.00000E+00       0.00000E+00
-     5                    0.00000E+00       0.00000E+00
-     6                    0.00000E+00       0.00000E+00
-6 0 *********** CCCS-asp-thr
-     1                   -8.38573E-01       6.13571E-01
-     2                    3.69770E-01       1.07496E-01
-     3                   -6.45620E-02       1.08295E-01
-     4                   -5.86976E-02       1.21760E-01
-     5                   -1.23664E-01       8.22144E-04
-     6                   -2.83985E-02       5.10016E-02
-6 0 *********** CCCS-asp-ser
-     1                   -1.48959E+00       8.64154E-01
-     2                   -2.15943E-01       5.36815E-01
-     3                   -2.46468E-01      -5.46087E-02
-     4                   -1.22284E-01       2.46075E-02
-     5                   -1.13558E-01      -3.72872E-02
-     6                   -2.09380E-02      -1.19012E-01
-6 0 *********** CCCS-asp-gln
-     1                   -6.56019E-01       6.52627E-01
-     2                    5.79576E-03       2.86406E-01
-     3                   -1.59419E-01      -3.00292E-02
-     4                   -1.00441E-04       8.48135E-02
-     5                   -1.57816E-01      -4.13425E-04
-     6                   -1.16900E-02      -6.65338E-02
-6 0 *********** CCCS-asp-asn
-     1                   -1.03975E+00       3.71734E-01
-     2                   -2.89858E-01       3.14263E-01
-     3                   -2.64437E-01      -9.13576E-02
-     4                   -6.19805E-02       2.72515E-02
-     5                   -1.06475E-01      -4.19360E-02
-     6                   -1.93552E-02      -1.44348E-01
-6 0 *********** CCCS-asp-glu
-     1                   -6.48369E-01       8.13660E-01
-     2                    2.82459E-02       2.64689E-01
-     3                   -1.19550E-01      -7.04718E-03
-     4                   -3.36693E-03       1.11845E-01
-     5                   -1.44559E-01      -3.58371E-03
-     6                   -1.24614E-02      -3.46108E-02
-6 0 *********** CCCS-asp-asp
-     1                   -1.29753E+00       2.65459E-02
-     2                   -3.06469E-02       4.83209E-01
-     3                   -2.33713E-01       2.04404E-02
-     4                   -7.72705E-02       4.09645E-02
-     5                   -1.58877E-01      -1.70410E-02
-     6                   -2.10641E-02      -1.88636E-01
-6 0 *********** CCCS-asp-his
-     1                   -9.65353E-01       7.47449E-01
-     2                   -3.68693E-01       1.89461E-01
-     3                   -2.53524E-01      -5.36286E-02
-     4                   -4.34655E-02       5.60329E-02
-     5                   -1.22341E-01      -4.53601E-02
-     6                   -2.21752E-02      -4.11459E-02
-6 0 *********** CCCS-asp-arg
-     1                   -3.85607E-01       6.23253E-01
-     2                    1.14950E-01       5.46028E-02
-     3                    2.17237E-02      -8.67396E-02
-     4                   -4.15619E-02       1.20730E-01
-     5                   -3.45807E-02      -4.66637E-02
-     6                   -3.39816E-02      -8.10344E-02
-6 0 *********** CCCS-asp-lys
-     1                   -4.21597E-01       6.05804E-01
-     2                    2.10311E-01      -8.25029E-03
-     3                    2.02289E-03      -3.46247E-02
-     4                    1.31257E-02       9.51840E-02
-     5                   -8.64350E-02      -3.84507E-02
-     6                    7.18128E-03      -8.27121E-03
-6 0 *********** CCCS-asp-pro
-     1                    2.26796E+00       6.23124E-01
-     2                   -3.82677E-01       4.07630E-01
-     3                   -8.18844E-01      -1.95232E-01
-     4                   -5.05059E-01       4.13256E-01
-     5                    2.75484E-01      -1.12268E-01
-     6                   -7.84791E-02      -4.98608E-01
-6 0 *********** CCCS-his-cys
-     1                   -8.63888E-01       6.76378E-01
-     2                   -4.48144E-02       3.37429E-01
-     3                   -2.10632E-01       2.30033E-03
-     4                   -6.76010E-02       8.56385E-02
-     5                   -1.51094E-01      -1.27568E-02
-     6                   -3.19859E-02      -5.75892E-02
-6 0 *********** CCCS-his-met
-     1                   -4.58613E-01       6.58648E-01
-     2                    1.19148E-01       5.19708E-02
-     3                   -6.44825E-02      -4.52051E-02
-     4                    2.45626E-02       9.73142E-02
-     5                   -1.23557E-01      -1.92512E-02
-     6                    2.23192E-03      -1.10593E-02
-6 0 *********** CCCS-his-phe
-     1                   -3.21031E-01       8.10404E-01
-     2                    7.09563E-03       3.62991E-03
-     3                   -5.24106E-02      -1.67958E-01
-     4                   -2.47272E-02       7.35316E-02
-     5                   -5.45630E-02      -3.72492E-02
-     6                   -3.95690E-02      -3.04668E-02
-6 0 *********** CCCS-his-ile
-     1                   -4.72358E-01       8.30524E-01
-     2                    1.04724E-01      -1.35500E-02
-     3                   -1.26273E-02      -9.34127E-03
-     4                    6.51524E-02       1.35821E-01
-     5                   -1.71130E-01      -3.57772E-02
-     6                    4.36683E-02       6.58656E-03
-6 0 *********** CCCS-his-leu
-     1                   -3.05106E-01       6.92156E-01
-     2                    2.30653E-01      -1.28555E-01
-     3                    1.21764E-01      -1.27078E-01
-     4                   -6.44528E-03       1.08273E-01
-     5                   -4.07436E-03      -7.19991E-02
-     6                   -6.57272E-03      -4.08188E-02
-6 0 *********** CCCS-his-val
-     1                   -4.18899E-01       7.85425E-01
-     2                    1.03479E-01      -8.69921E-02
-     3                    2.98356E-02      -2.24746E-02
-     4                    1.54446E-02       1.42092E-01
-     5                   -1.23853E-01      -5.13223E-02
-     6                    2.31611E-02       3.44775E-03
-6 0 *********** CCCS-his-trp
-     1                   -3.09869E-01       7.66338E-01
-     2                    4.66758E-02       6.87273E-02
-     3                   -8.61790E-02      -1.14845E-01
-     4                    4.88486E-06       6.95167E-02
-     5                   -8.52984E-02      -2.57814E-02
-     6                   -2.24417E-02      -2.26035E-02
-6 0 *********** CCCS-his-tyr
-     1                   -3.04282E-01       7.79295E-01
-     2                   -2.07532E-02       4.57225E-02
-     3                   -3.45587E-02      -2.01736E-01
-     4                   -7.34067E-02       9.74022E-02
-     5                    1.86468E-03      -5.05100E-02
-     6                   -7.36737E-02      -9.41744E-02
-6 0 *********** CCCS-his-ala
-     1                   -6.54579E-01       3.31854E-01
-     2                    3.21740E-01       2.61530E-01
-     3                    4.41461E-02       1.61607E-02
-     4                   -1.47027E-01       1.75176E-01
-     5                    8.30415E-02      -3.88945E-02
-     6                   -1.10139E-01      -1.76884E-01
-6 0 *********** CCCS-his-gly
+4 0 *********** CCCS-asp-thr
+     1                   -7.99522E-01       1.54752E-01
+     2                   -3.92486E-01       1.11183E-03
+     3                    3.69199E-02      -1.83457E-01
+     4                    1.94077E-02       4.26303E-02
+4 0 *********** CCCS-asp-ser
+     1                   -1.25847E+00      -5.72311E-01
+     2                    2.41234E-02      -2.26461E-01
+     3                    2.55803E-01      -1.50901E-01
+     4                   -1.31135E-01       4.34524E-02
+4 0 *********** CCCS-asp-gln
+     1                   -8.42532E-01       4.91175E-02
+     2                   -1.97402E-01      -9.06725E-02
+     3                   -5.70772E-02      -1.42998E-01
+     4                    3.33244E-02       5.77983E-02
+4 0 *********** CCCS-asp-asn
+     1                   -1.01863E+00      -3.89292E-01
+     2                    5.89818E-02      -2.90567E-01
+     3                    1.22241E-01      -5.43853E-02
+     4                   -2.25735E-02       5.73810E-02
+4 0 *********** CCCS-asp-glu
+     1                   -9.17838E-01       1.24982E-01
+     2                   -2.43633E-01      -1.51522E-02
+     3                   -7.86179E-02      -1.80395E-01
+     4                    5.14711E-02       3.89096E-02
+4 0 *********** CCCS-asp-asp
+     1                   -1.12525E+00      -4.49970E-01
+     2                    2.53964E-02      -2.80697E-01
+     3                    1.65651E-01      -4.47945E-02
+     4                   -4.13656E-02       3.97728E-02
+4 0 *********** CCCS-asp-his
+     1                   -1.01495E+00      -3.76970E-01
+     2                    9.53177E-02      -2.00818E-01
+     3                    1.99753E-01      -1.02406E-01
+     4                   -4.17618E-02       4.63318E-03
+4 0 *********** CCCS-asp-arg
+     1                   -5.98206E-01       2.46214E-01
+     2                   -2.08682E-01       2.35004E-01
+     3                   -6.96239E-02      -8.82442E-02
+     4                    9.57137E-03       9.18069E-03
+4 0 *********** CCCS-asp-lys
+     1                   -4.95051E-01       2.98865E-01
+     2                   -3.21343E-01       2.49375E-01
+     3                    5.96272E-03      -8.47740E-02
+     4                    1.62699E-02       1.39569E-02
+4 0 *********** CCCS-asp-pro
+     1                   -1.81100E+00      -4.71232E-01
+     2                   -9.66277E-02       5.29642E-02
+     3                    1.70153E-01      -5.59350E-01
+     4                   -2.69981E-01       7.46327E-02
+4 0 *********** CCCS-his-cys
+     1                   -1.02326E+00      -5.38369E-01
+     2                   -1.32305E-01      -1.06083E-01
+     3                    1.17097E-01      -1.55663E-01
+     4                   -1.53219E-02       7.94010E-02
+4 0 *********** CCCS-his-met
+     1                   -7.26939E-01      -1.67835E-02
+     2                   -2.86022E-01       1.64223E-01
+     3                    6.04967E-02      -1.20698E-01
+     4                    1.14318E-02       4.16890E-02
+4 0 *********** CCCS-his-phe
+     1                   -8.46965E-01      -4.14579E-03
+     2                   -9.31771E-02       3.69304E-01
+     3                   -8.63275E-02      -6.75627E-02
+     4                    6.24307E-02       3.01409E-02
+4 0 *********** CCCS-his-ile
+     1                   -9.33521E-01      -9.30719E-02
+     2                   -4.16225E-01       2.26055E-01
+     3                    8.54612E-02      -1.90131E-01
+     4                   -3.00510E-02       3.43145E-02
+4 0 *********** CCCS-his-leu
+     1                   -6.13861E-01       2.03048E-01
+     2                   -4.71376E-01       4.34944E-01
+     3                    3.79951E-02      -1.01434E-01
+     4                   -6.25438E-03       2.82259E-02
+4 0 *********** CCCS-his-val
+     1                   -8.32966E-01      -4.00007E-02
+     2                   -4.62507E-01       2.88943E-01
+     3                    9.71576E-02      -1.66055E-01
+     4                   -1.14748E-02       2.99271E-02
+4 0 *********** CCCS-his-trp
+     1                   -8.72612E-01       4.41267E-02
+     2                   -1.32333E-01       2.60605E-01
+     3                   -6.21711E-02      -9.47167E-02
+     4                    5.89300E-02       3.00581E-02
+4 0 *********** CCCS-his-tyr
+     1                   -8.33077E-01       5.75024E-03
+     2                   -7.30970E-02       3.43517E-01
+     3                   -9.45024E-02      -6.46969E-02
+     4                    7.58655E-02       3.45212E-02
+4 0 *********** CCCS-his-ala
+     1                   -5.32467E-01      -8.03660E-03
+     2                   -6.24910E-01      -1.79773E-01
+     3                    1.14465E-01      -2.00410E-02
+     4                   -3.26442E-02      -2.13283E-02
+4 0 *********** CCCS-his-gly
      1                    0.00000E+00       0.00000E+00
      2                    0.00000E+00       0.00000E+00
      3                    0.00000E+00       0.00000E+00
      4                    0.00000E+00       0.00000E+00
-     5                    0.00000E+00       0.00000E+00
-     6                    0.00000E+00       0.00000E+00
-6 0 *********** CCCS-his-thr
-     1                   -7.36235E-01       6.44239E-01
-     2                    3.43857E-01       3.50071E-02
-     3                   -9.35241E-03       4.74115E-02
-     4                   -3.52879E-02       1.29880E-01
-     5                   -8.52163E-02      -1.32760E-02
-     6                   -2.13888E-02       2.27383E-02
-6 0 *********** CCCS-his-ser
-     1                   -1.24130E+00       6.77893E-01
-     2                   -6.33190E-04       7.29075E-01
-     3                   -2.77197E-01       4.81052E-03
-     4                   -1.77465E-01       7.80874E-02
-     5                   -1.01869E-01      -3.80840E-02
-     6                   -5.42853E-02      -2.16540E-01
-6 0 *********** CCCS-his-gln
-     1                   -5.78786E-01       6.46575E-01
-     2                    7.65898E-02       2.89929E-01
-     3                   -1.61299E-01      -2.34924E-02
-     4                    3.21698E-03       8.30028E-02
-     5                   -1.44111E-01      -1.29599E-03
-     6                   -1.25095E-02      -6.11898E-02
-6 0 *********** CCCS-his-asn
-     1                   -9.35299E-01       3.91974E-01
-     2                   -2.16197E-01       4.30637E-01
-     3                   -2.89033E-01      -4.98258E-02
-     4                   -8.33456E-02       4.49129E-02
-     5                   -1.03857E-01      -4.67215E-02
-     6                   -3.10077E-02      -1.75331E-01
-6 0 *********** CCCS-his-glu
-     1                   -5.51318E-01       7.84378E-01
-     2                    1.03068E-01       2.57869E-01
-     3                   -1.10043E-01      -3.61504E-03
-     4                    7.05936E-03       1.02703E-01
-     5                   -1.24260E-01      -5.77171E-03
-     6                   -9.19900E-03      -3.61945E-02
-6 0 *********** CCCS-his-asp
-     1                   -1.20848E+00       1.03365E-01
-     2                    2.79780E-02       5.35411E-01
-     3                   -1.98611E-01       2.38889E-02
-     4                   -1.01629E-01       8.66784E-02
-     5                   -1.40819E-01      -4.72075E-03
-     6                   -4.95627E-02      -2.14357E-01
-6 0 *********** CCCS-his-his
-     1                   -8.11348E-01       6.88261E-01
-     2                   -2.66593E-01       3.41290E-01
-     3                   -3.05149E-01       2.11946E-02
-     4                   -4.71392E-02       3.71800E-02
-     5                   -1.41384E-01      -3.97507E-02
-     6                   -2.02204E-02      -5.00102E-02
-6 0 *********** CCCS-his-arg
-     1                   -2.97511E-01       6.19416E-01
-     2                    1.01676E-01       2.40197E-02
-     3                    1.74290E-02      -1.27742E-01
-     4                   -3.05833E-02       1.08117E-01
-     5                   -3.13679E-02      -4.50270E-02
-     6                   -3.86925E-02      -7.84691E-02
-6 0 *********** CCCS-his-lys
-     1                   -3.34450E-01       6.10628E-01
-     2                    1.83074E-01      -5.44541E-02
-     3                    6.67447E-03      -8.33039E-02
-     4                    2.62249E-02       8.69086E-02
-     5                   -9.03792E-02      -4.37099E-02
-     6                    9.00931E-03      -1.70582E-02
-6 0 *********** CCCS-his-pro
-     1                    1.63748E+00       2.22976E-01
-     2                   -7.95758E-01       3.84620E-01
-     3                   -9.28068E-01      -2.35653E-01
-     4                   -4.29013E-01       3.18648E-01
-     5                    3.54836E-01      -2.58958E-01
-     6                   -8.05196E-02      -6.34735E-01
-6 0 *********** CCCS-arg-cys
-     1                   -7.43848E-01       3.56902E-01
-     2                   -8.24121E-02       4.44640E-01
-     3                   -1.92858E-01      -4.09616E-02
-     4                   -1.14124E-01       8.17029E-02
-     5                   -8.58320E-02      -3.10637E-02
-     6                   -5.56628E-02      -1.94905E-01
-6 0 *********** CCCS-arg-met
-     1                   -5.14149E-01       4.85539E-01
-     2                    1.94901E-01       1.02124E-01
-     3                   -9.72442E-02      -5.12524E-03
-     4                    5.67349E-03       8.23158E-02
-     5                   -1.14161E-01      -1.44556E-02
-     6                   -6.32732E-03      -3.11200E-02
-6 0 *********** CCCS-arg-phe
-     1                   -4.37007E-01       6.06687E-01
-     2                    1.53928E-01       4.63906E-03
-     3                   -5.53030E-02      -8.77631E-02
-     4                   -2.75897E-02       6.84397E-02
-     5                   -6.00834E-02      -3.91405E-02
-     6                   -2.62217E-02      -2.86815E-02
-6 0 *********** CCCS-arg-ile
-     1                   -5.40411E-01       5.94259E-01
-     2                    2.37999E-01       6.11202E-02
-     3                   -1.07228E-01       5.86885E-02
-     4                    5.02940E-02       8.13752E-02
-     5                   -1.52822E-01      -6.44111E-03
-     6                    2.04929E-02       4.45662E-02
-6 0 *********** CCCS-arg-leu
-     1                   -4.21968E-01       5.39220E-01
-     2                    3.48265E-01      -5.91477E-02
-     3                    8.64748E-02      -5.23617E-02
-     4                   -2.84161E-02       9.04500E-02
-     5                    4.26981E-02      -5.29290E-02
-     6                   -2.66049E-02      -2.32063E-02
-6 0 *********** CCCS-arg-val
-     1                   -4.93698E-01       5.82116E-01
-     2                    2.31842E-01      -1.57760E-02
-     3                   -5.50727E-02       3.82381E-02
-     4                    2.55357E-03       8.66277E-02
-     5                   -9.48211E-02      -1.82950E-02
-     6                   -3.51998E-03       4.60979E-02
-6 0 *********** CCCS-arg-trp
-     1                   -4.10329E-01       5.74620E-01
-     2                    1.48736E-01       7.62777E-02
-     3                   -7.32776E-02      -6.34433E-02
-     4                   -2.48010E-02       7.45463E-02
-     5                   -6.72253E-02      -3.16917E-02
-     6                   -2.52669E-02      -3.61220E-02
-6 0 *********** CCCS-arg-tyr
-     1                   -4.13258E-01       5.83099E-01
-     2                    1.14583E-01       3.84648E-02
-     3                   -2.79029E-02      -1.23228E-01
-     4                   -7.83538E-02       9.33207E-02
-     5                   -4.35886E-03      -5.31921E-02
-     6                   -5.94226E-02      -8.40323E-02
-6 0 *********** CCCS-arg-ala
-     1                   -6.63524E-01       1.88102E-01
-     2                    3.25433E-01       3.91884E-01
-     3                   -2.77289E-02       4.00158E-03
-     4                   -1.51767E-01       1.86905E-01
-     5                    5.18823E-02      -3.15322E-02
-     6                   -1.21096E-01      -2.53706E-01
-6 0 *********** CCCS-arg-gly
+4 0 *********** CCCS-his-thr
+     1                   -8.64016E-01      -5.70001E-02
+     2                   -4.14313E-01       5.71780E-02
+     3                    8.06841E-02      -1.11773E-01
+     4                   -2.45426E-02       1.30547E-02
+4 0 *********** CCCS-his-ser
+     1                   -1.18836E+00      -1.02027E+00
+     2                   -3.02832E-02      -1.63870E-01
+     3                    5.58247E-02      -1.64973E-01
+     4                   -1.26828E-02       3.25314E-02
+4 0 *********** CCCS-his-gln
+     1                   -8.82102E-01      -1.08999E-01
+     2                   -2.02016E-01      -7.18844E-02
+     3                   -7.27482E-02      -9.03949E-02
+     4                    2.13206E-02       5.10057E-02
+4 0 *********** CCCS-his-asn
+     1                   -9.72049E-01      -6.32958E-01
+     2                    5.23451E-02      -2.54655E-01
+     3                   -6.29446E-03      -7.50023E-02
+     4                    5.00907E-02       6.28422E-02
+4 0 *********** CCCS-his-glu
+     1                   -9.90556E-01      -7.69450E-02
+     2                   -2.40946E-01       3.04749E-02
+     3                   -6.43926E-02      -1.15558E-01
+     4                    1.53074E-02       2.73723E-02
+4 0 *********** CCCS-his-asp
+     1                   -1.06972E+00      -7.81364E-01
+     2                   -2.56562E-02      -2.26331E-01
+     3                    1.76280E-02      -3.63538E-02
+     4                    6.90605E-02       3.88689E-02
+4 0 *********** CCCS-his-his
+     1                   -1.01054E+00      -5.91953E-01
+     2                    1.27013E-01      -1.18587E-01
+     3                    1.17117E-01      -1.66741E-01
+     4                   -3.66351E-05      -6.02392E-03
+4 0 *********** CCCS-his-arg
+     1                   -6.86245E-01       1.26500E-01
+     2                   -2.16154E-01       2.92860E-01
+     3                   -1.88657E-02      -1.01456E-01
+     4                   -1.30023E-02       2.10232E-02
+4 0 *********** CCCS-his-lys
+     1                   -5.72868E-01       1.92764E-01
+     2                   -3.51296E-01       2.95718E-01
+     3                    6.67583E-02      -9.19463E-02
+     4                    5.95436E-03       1.30736E-02
+4 0 *********** CCCS-his-pro
+     1                   -1.81088E+00      -9.62880E-01
+     2                   -4.13290E-02       1.60325E-01
+     3                   -8.38799E-02      -3.98468E-01
+     4                   -1.26949E-01       6.56677E-02
+4 0 *********** CCCS-arg-cys
+     1                   -8.60019E-01      -4.02387E-01
+     2                    1.05000E-01      -3.71651E-02
+     3                    9.80543E-02      -9.57294E-02
+     4                    4.32441E-03       2.62327E-02
+4 0 *********** CCCS-arg-met
+     1                   -6.00045E-01       4.21913E-02
+     2                   -1.25392E-01      -3.14466E-02
+     3                    2.00347E-02      -5.65546E-02
+     4                   -1.25662E-02       4.42769E-02
+4 0 *********** CCCS-arg-phe
+     1                   -6.36634E-01       1.05698E-01
+     2                   -7.57701E-02       7.34952E-02
+     3                   -1.02513E-01      -3.72951E-02
+     4                    4.71804E-02       5.49243E-02
+4 0 *********** CCCS-arg-ile
+     1                   -7.57767E-01       3.93647E-02
+     2                   -1.35431E-01      -6.39326E-02
+     3                    1.45340E-02      -1.04796E-01
+     4                   -4.19706E-02       3.75250E-02
+4 0 *********** CCCS-arg-leu
+     1                   -5.26314E-01       2.56016E-01
+     2                   -2.72982E-01       3.62919E-02
+     3                   -2.01340E-02      -4.05168E-02
+     4                   -2.83457E-02       8.83989E-02
+4 0 *********** CCCS-arg-val
+     1                   -6.74523E-01       8.80890E-02
+     2                   -1.91585E-01      -3.94856E-02
+     3                    1.47026E-02      -8.64697E-02
+     4                   -3.60785E-02       6.07020E-02
+4 0 *********** CCCS-arg-trp
+     1                   -6.83791E-01       1.17301E-01
+     2                   -7.07344E-02       1.26248E-02
+     3                   -6.78684E-02      -4.78957E-02
+     4                    3.37021E-02       4.63795E-02
+4 0 *********** CCCS-arg-tyr
+     1                   -6.27300E-01       1.01348E-01
+     2                   -6.73912E-02       7.15082E-02
+     3                   -9.90035E-02      -3.67426E-02
+     4                    5.00826E-02       5.62243E-02
+4 0 *********** CCCS-arg-ala
+     1                   -4.82163E-01       8.76203E-03
+     2                   -2.13478E-01      -2.22078E-01
+     3                    5.66511E-02      -1.93504E-02
+     4                   -6.32620E-02      -7.50769E-02
+4 0 *********** CCCS-arg-gly
      1                    0.00000E+00       0.00000E+00
      2                    0.00000E+00       0.00000E+00
      3                    0.00000E+00       0.00000E+00
      4                    0.00000E+00       0.00000E+00
-     5                    0.00000E+00       0.00000E+00
-     6                    0.00000E+00       0.00000E+00
-6 0 *********** CCCS-arg-thr
-     1                   -7.91994E-01       4.26935E-01
-     2                    4.55623E-01       1.88859E-01
-     3                   -1.52123E-01       5.50360E-02
-     4                    3.11653E-02       1.10653E-01
-     5                   -1.64886E-01       7.09059E-03
-     6                    1.31920E-03      -2.85022E-02
-6 0 *********** CCCS-arg-ser
-     1                   -9.59538E-01       1.82115E-01
-     2                   -1.88992E-01       9.09706E-01
-     3                   -1.80032E-01      -7.58705E-02
-     4                   -2.34529E-01       6.24999E-02
-     5                   -2.50220E-02      -6.07513E-02
-     6                   -7.78592E-02      -4.04287E-01
-6 0 *********** CCCS-arg-gln
-     1                   -5.90155E-01       4.33470E-01
-     2                    1.01846E-01       3.31759E-01
-     3                   -1.64869E-01       8.35225E-04
-     4                   -2.25878E-02       7.47515E-02
-     5                   -1.38890E-01      -3.62787E-03
-     6                   -1.64462E-02      -9.31211E-02
-6 0 *********** CCCS-arg-asn
-     1                   -7.43507E-01       1.54914E-01
-     2                   -3.44468E-01       4.41200E-01
-     3                   -2.36984E-01      -1.02789E-01
-     4                   -1.08856E-01       5.65673E-02
-     5                   -3.52958E-02      -6.42720E-02
-     6                   -6.14817E-02      -2.64753E-01
-6 0 *********** CCCS-arg-glu
-     1                   -5.95159E-01       5.22574E-01
-     2                    1.78679E-01       3.18022E-01
-     3                   -1.49200E-01       3.62404E-02
-     4                   -1.39426E-02       8.49471E-02
-     5                   -1.26580E-01      -4.83751E-04
-     6                   -1.60877E-02      -6.47144E-02
-6 0 *********** CCCS-arg-asp
-     1                   -8.74890E-01      -7.94188E-02
-     2                   -2.30159E-01       5.51661E-01
-     3                   -1.52693E-01       1.46517E-02
-     4                   -1.10047E-01       5.21758E-02
-     5                   -1.04372E-01      -3.47834E-02
-     6                   -5.48866E-02      -2.65595E-01
-6 0 *********** CCCS-arg-his
-     1                   -6.75499E-01       3.74803E-01
-     2                   -2.91058E-01       3.70037E-01
-     3                   -3.17633E-01      -8.96044E-03
-     4                   -2.67837E-02       2.42223E-02
-     5                   -1.30398E-01      -4.07534E-02
-     6                   -1.86325E-02      -1.23619E-01
-6 0 *********** CCCS-arg-arg
-     1                   -3.86964E-01       4.83295E-01
-     2                    1.86480E-01       5.06476E-02
-     3                   -6.73451E-04      -6.88351E-02
-     4                   -4.32170E-02       9.86422E-02
-     5                   -2.48919E-02      -4.35227E-02
-     6                   -3.54270E-02      -7.29040E-02
-6 0 *********** CCCS-arg-lys
-     1                   -4.20647E-01       4.80757E-01
-     2                    2.65916E-01      -8.29208E-03
-     3                   -1.85791E-02      -2.87947E-02
-     4                    1.04131E-02       7.39742E-02
-     5                   -6.86880E-02      -3.30806E-02
-     6                   -6.07656E-04      -7.68201E-03
-6 0 *********** CCCS-arg-pro
-     1                    9.74926E-01       5.19788E-01
-     2                   -1.12683E+00      -1.72420E-01
-     3                   -6.07089E-01      -8.60284E-01
-     4                   -3.03973E-02       3.61044E-01
-     5                    2.29955E-01       1.42384E-01
-     6                   -2.56288E-01      -4.13432E-01
-6 0 *********** CCCS-lys-cys
-     1                   -6.02230E-01       3.01995E-03
-     2                   -2.98937E-02       5.17508E-01
-     3                   -2.03256E-01      -5.36881E-02
-     4                   -1.25282E-01       1.07190E-01
-     5                   -6.94863E-02      -4.87774E-02
-     6                   -6.81029E-02      -3.11690E-01
-6 0 *********** CCCS-lys-met
-     1                   -5.22133E-01       2.39517E-01
-     2                    2.59735E-01       1.16388E-01
-     3                   -1.03895E-01       1.55879E-02
-     4                   -6.12132E-04       7.09196E-02
-     5                   -9.93577E-02      -1.05688E-02
-     6                   -1.32654E-02      -5.42909E-02
-6 0 *********** CCCS-lys-phe
-     1                   -4.95423E-01       3.45034E-01
-     2                    2.49802E-01      -1.99069E-02
-     3                   -4.15070E-02      -4.97516E-02
-     4                    6.99357E-03       6.43529E-02
-     5                   -9.28881E-02      -3.58657E-02
-     6                   -7.42763E-04      -3.03637E-02
-6 0 *********** CCCS-lys-ile
-     1                   -5.80792E-01       3.02283E-01
-     2                    3.40828E-01       8.04031E-02
-     3                   -1.53491E-01       8.43189E-02
-     4                    4.63538E-02       4.42798E-02
-     5                   -1.22754E-01       6.87427E-03
-     6                    5.36731E-03       3.93173E-02
-6 0 *********** CCCS-lys-leu
-     1                   -5.18717E-01       3.38804E-01
-     2                    4.03546E-01      -6.67436E-02
-     3                    9.16556E-02      -2.75418E-02
-     4                   -3.87499E-02       8.93877E-02
-     5                    4.88300E-02      -5.27869E-02
-     6                   -3.02332E-02      -3.82412E-02
-6 0 *********** CCCS-lys-val
-     1                   -5.44447E-01       3.13960E-01
-     2                    3.27461E-01       1.46123E-02
-     3                   -1.08087E-01       3.76512E-02
-     4                    1.75716E-02       5.51607E-02
-     5                   -8.01396E-02      -8.14887E-03
-     6                   -8.78334E-03       1.82321E-02
-6 0 *********** CCCS-lys-trp
-     1                   -4.65195E-01       3.09005E-01
-     2                    2.25634E-01       5.40043E-02
-     3                   -4.22891E-02      -3.71968E-02
-     4                   -2.51112E-02       7.62059E-02
-     5                   -6.11602E-02      -3.41142E-02
-     6                   -2.07623E-02      -6.61822E-02
-6 0 *********** CCCS-lys-tyr
-     1                   -4.65511E-01       3.29194E-01
-     2                    2.07270E-01       3.25418E-03
-     3                   -1.43564E-02      -7.59897E-02
-     4                   -3.75895E-02       8.22471E-02
-     5                   -4.83579E-02      -4.68575E-02
-     6                   -2.70825E-02      -7.62800E-02
-6 0 *********** CCCS-lys-ala
-     1                   -6.35930E-01       2.65608E-02
-     2                    3.59546E-01       4.19819E-01
-     3                   -8.84120E-02       2.55692E-02
-     4                   -1.36443E-01       1.67481E-01
-     5                    2.61108E-02      -2.38085E-02
-     6                   -1.14583E-01      -2.56733E-01
-6 0 *********** CCCS-lys-gly
+4 0 *********** CCCS-arg-thr
+     1                   -7.41292E-01       1.79491E-02
+     2                   -1.14110E-01      -1.12274E-01
+     3                    2.09531E-02      -7.55140E-02
+     4                   -4.83518E-02       7.54308E-03
+4 0 *********** CCCS-arg-ser
+     1                   -1.08178E+00      -7.42395E-01
+     2                    2.36169E-01       1.54880E-01
+     3                    1.50230E-01      -1.86019E-01
+     4                    9.56662E-03       2.35742E-02
+4 0 *********** CCCS-arg-gln
+     1                   -7.63714E-01      -7.13278E-02
+     2                   -2.44959E-04      -1.02773E-01
+     3                   -2.83988E-02      -1.04252E-01
+     4                   -2.19452E-02       1.74852E-02
+4 0 *********** CCCS-arg-asn
+     1                   -8.44769E-01      -5.28407E-01
+     2                    1.94637E-01      -5.37759E-03
+     3                    6.93261E-02      -8.06881E-02
+     4                    4.46814E-02       4.06136E-02
+4 0 *********** CCCS-arg-glu
+     1                   -8.41862E-01      -1.32649E-02
+     2                   -1.56056E-02      -9.31546E-02
+     3                   -4.46320E-02      -1.08568E-01
+     4                   -1.99048E-02       8.70813E-03
+4 0 *********** CCCS-arg-asp
+     1                   -9.40580E-01      -5.94497E-01
+     2                    2.07471E-01       3.22621E-02
+     3                    7.42922E-02      -9.60415E-02
+     4                    5.22099E-02       3.43707E-02
+4 0 *********** CCCS-arg-his
+     1                   -8.12781E-01      -5.04109E-01
+     2                    1.78450E-01       1.32505E-02
+     3                    1.24235E-01      -5.28164E-02
+     4                    5.58702E-02      -9.35862E-03
+4 0 *********** CCCS-arg-arg
+     1                   -5.62345E-01       1.68355E-01
+     2                   -1.40534E-01       3.26282E-02
+     3                   -3.29850E-02      -4.82963E-02
+     4                   -6.41402E-03       3.43577E-02
+4 0 *********** CCCS-arg-lys
+     1                   -4.88191E-01       2.13645E-01
+     2                   -2.11967E-01       1.95535E-02
+     3                    1.16384E-02      -2.24441E-02
+     4                   -8.30089E-03       4.76400E-02
+4 0 *********** CCCS-arg-pro
+     1                   -1.55006E+00      -5.29384E-01
+     2                    4.43655E-01       1.48509E-01
+     3                   -1.04577E-01      -4.50797E-01
+     4                   -4.92987E-02       5.37380E-02
+4 0 *********** CCCS-lys-cys
+     1                   -8.57945E-01      -3.73314E-01
+     2                    1.14933E-01      -2.11371E-02
+     3                    8.36268E-02      -1.02175E-01
+     4                    1.06463E-02       2.13660E-02
+4 0 *********** CCCS-lys-met
+     1                   -5.89273E-01       6.23451E-02
+     2                   -1.04779E-01      -3.04958E-02
+     3                    1.01108E-02      -5.32766E-02
+     4                   -8.64647E-03       4.27045E-02
+4 0 *********** CCCS-lys-phe
+     1                   -6.22741E-01       1.30188E-01
+     2                   -5.64494E-02       5.91916E-02
+     3                   -1.03939E-01      -2.61833E-02
+     4                    5.14258E-02       5.05484E-02
+4 0 *********** CCCS-lys-ile
+     1                   -7.47930E-01       6.24236E-02
+     2                   -1.06004E-01      -6.04978E-02
+     3                   -5.71686E-04      -9.85706E-02
+     4                   -4.01148E-02       3.79531E-02
+4 0 *********** CCCS-lys-leu
+     1                   -5.15368E-01       2.67874E-01
+     2                   -2.39334E-01       3.11397E-02
+     3                   -2.58942E-02      -3.37048E-02
+     4                   -1.85408E-02       9.02257E-02
+4 0 *********** CCCS-lys-val
+     1                   -6.64281E-01       1.08775E-01
+     2                   -1.60067E-01      -3.75534E-02
+     3                    1.05717E-03      -8.08583E-02
+     4                   -3.17826E-02       6.07997E-02
+4 0 *********** CCCS-lys-trp
+     1                   -6.68837E-01       1.40711E-01
+     2                   -5.24290E-02       3.18997E-03
+     3                   -7.20523E-02      -3.78172E-02
+     4                    3.65417E-02       4.20063E-02
+4 0 *********** CCCS-lys-tyr
+     1                   -6.13091E-01       1.25364E-01
+     2                   -4.95788E-02       5.75949E-02
+     3                   -1.00299E-01      -2.58421E-02
+     4                    5.43450E-02       5.10909E-02
+4 0 *********** CCCS-lys-ala
+     1                   -4.77878E-01       1.91412E-02
+     2                   -1.91670E-01      -1.94850E-01
+     3                    4.91807E-02      -2.44385E-02
+     4                   -7.07822E-02      -6.64245E-02
+4 0 *********** CCCS-lys-gly
      1                    0.00000E+00       0.00000E+00
      2                    0.00000E+00       0.00000E+00
      3                    0.00000E+00       0.00000E+00
      4                    0.00000E+00       0.00000E+00
-     5                    0.00000E+00       0.00000E+00
-     6                    0.00000E+00       0.00000E+00
-6 0 *********** CCCS-lys-thr
-     1                   -7.50639E-01       1.74206E-01
-     2                    4.90877E-01       2.46492E-01
-     3                   -1.67962E-01       5.84114E-02
-     4                    4.15554E-02       1.06409E-01
-     5                   -1.81180E-01       1.69280E-02
-     6                    4.69751E-03      -8.42133E-02
-6 0 *********** CCCS-lys-ser
-     1                   -7.66887E-01      -1.96177E-01
-     2                   -1.02778E-01       9.24461E-01
-     3                   -2.54621E-01      -5.57384E-02
-     4                   -2.08148E-01       1.14874E-01
-     5                   -1.09620E-02      -9.32760E-02
-     6                   -1.03855E-01      -5.26694E-01
-6 0 *********** CCCS-lys-gln
-     1                   -5.45066E-01       1.42537E-01
-     2                    1.58834E-01       3.37685E-01
-     3                   -1.51041E-01       4.17064E-02
-     4                   -4.26816E-02       7.49185E-02
-     5                   -1.21478E-01      -4.70664E-03
-     6                   -2.75753E-02      -1.28892E-01
-6 0 *********** CCCS-lys-asn
-     1                   -5.28592E-01      -1.30237E-01
-     2                   -3.39344E-01       5.03292E-01
-     3                   -2.42832E-01      -1.45713E-01
-     4                   -1.27021E-01       7.00802E-02
-     5                   -1.88622E-02      -6.96551E-02
-     6                   -6.96779E-02      -3.71631E-01
-6 0 *********** CCCS-lys-glu
-     1                   -5.86733E-01       1.98662E-01
-     2                    2.55789E-01       3.13409E-01
-     3                   -1.38397E-01       8.81366E-02
-     4                   -4.08687E-02       6.57991E-02
-     5                   -9.08640E-02       1.12822E-02
-     6                   -3.58259E-02      -6.27429E-02
-6 0 *********** CCCS-lys-asp
-     1                   -6.01818E-01      -2.41511E-01
-     2                   -2.47820E-01       5.85543E-01
-     3                   -2.34350E-01      -3.32414E-02
-     4                   -1.05742E-01       5.49222E-02
-     5                   -9.48059E-02      -4.46984E-02
-     6                   -4.52813E-02      -3.30641E-01
-6 0 *********** CCCS-lys-his
-     1                   -4.95835E-01       2.82517E-02
-     2                   -2.29881E-01       4.26648E-01
-     3                   -3.56636E-01      -2.62411E-02
-     4                   -1.52709E-02       1.83840E-02
-     5                   -1.52950E-01      -3.06618E-02
-     6                   -2.78739E-03      -1.90989E-01
-6 0 *********** CCCS-lys-arg
-     1                   -4.46965E-01       2.77001E-01
-     2                    2.51039E-01       3.41170E-02
-     3                    9.21583E-04      -3.41144E-02
-     4                   -4.34806E-02       9.03882E-02
-     5                   -2.72861E-02      -4.46405E-02
-     6                   -2.88453E-02      -8.04451E-02
-6 0 *********** CCCS-lys-lys
-     1                   -4.77369E-01       2.86128E-01
-     2                    3.16700E-01      -1.04528E-02
-     3                   -1.50073E-02      -6.34081E-03
-     4                   -3.07878E-03       6.75630E-02
-     5                   -5.21673E-02      -3.25405E-02
-     6                   -8.05653E-03      -2.28501E-02
-6 0 *********** CCCS-lys-pro
-     1                    7.81033E-01       3.86633E-01
-     2                   -8.85961E-01      -1.97254E-01
-     3                   -5.86614E-01      -4.32830E-01
-     4                   -3.27302E-01       7.08707E-01
-     5                   -4.36193E-02       3.08966E-01
-     6                   -3.54830E-01      -3.11488E-01
-6 0 *********** CCCS-pro-cys
-     1                    9.85489E-01       2.36991E-01
-     2                   -3.54985E-03       2.93726E-03
-     3                   -1.54961E-01      -2.06716E-01
-     4                   -6.04452E-02       2.32695E-01
-     5                    1.66816E-01      -5.35372E-02
-     6                   -5.49626E-02      -2.62096E-01
-6 0 *********** CCCS-pro-met
-     1                    5.54373E-01      -2.19283E-01
-     2                    4.93476E-02       2.99992E-01
-     3                   -5.81622E-02       3.90212E-02
-     4                    7.84420E-02       8.76785E-02
-     5                    1.71796E-02      -6.29924E-02
-     6                   -3.01909E-02      -2.29831E-01
-6 0 *********** CCCS-pro-phe
-     1                    5.83641E-01      -3.12690E-01
-     2                    3.67635E-01       3.25859E-01
-     3                   -6.02619E-02      -1.03419E-01
-     4                    4.11098E-02      -1.76950E-02
-     5                   -7.36235E-02      -5.01435E-02
-     6                   -1.32399E-03      -2.42767E-01
-6 0 *********** CCCS-pro-ile
-     1                    7.23878E-01      -3.13312E-01
-     2                    1.59590E-01       2.90108E-01
-     3                   -1.78930E-02       3.44547E-01
-     4                    3.41762E-01       8.31147E-02
-     5                   -2.02750E-01      -3.63193E-02
-     6                    4.53851E-02      -6.84121E-02
-6 0 *********** CCCS-pro-leu
-     1                    2.93568E-01      -5.44251E-01
-     2                    9.03241E-02       7.06069E-01
-     3                    3.11071E-02       1.66763E-01
-     4                    1.42547E-01      -6.09245E-02
-     5                   -1.50809E-01       3.46120E-02
-     6                    7.52883E-02      -1.75628E-01
-6 0 *********** CCCS-pro-val
-     1                    6.47938E-01      -3.76160E-01
-     2                    1.32510E-01       4.84379E-01
-     3                    4.78833E-02       2.61158E-01
-     4                    9.24696E-02       2.34331E-01
-     5                    4.00620E-02      -1.20910E-01
-     6                   -1.12681E-01      -3.55874E-01
-6 0 *********** CCCS-pro-trp
-     1                    5.39977E-01      -3.01300E-01
-     2                    2.82541E-01       2.08083E-01
-     3                   -1.56150E-01      -3.33156E-02
-     4                    1.28191E-01      -4.32846E-02
-     5                   -1.85930E-01      -8.52603E-03
-     6                    6.65920E-02      -1.19828E-01
-6 0 *********** CCCS-pro-tyr
-     1                    5.67567E-01      -3.09601E-01
-     2                    3.68313E-01       2.91200E-01
-     3                   -7.23925E-02      -1.27058E-01
-     4                    4.00739E-02      -2.23247E-02
-     5                   -6.15331E-02      -6.03706E-02
-     6                    2.62971E-03      -2.43875E-01
-6 0 *********** CCCS-pro-ala
-     1                    5.71181E-01      -2.05709E-01
-     2                   -5.21818E-01       3.59463E-01
-     3                   -2.25054E-01       3.44062E-01
-     4                    5.92711E-02       3.13742E-01
-     5                   -1.21830E-01      -9.66926E-02
-     6                   -1.72966E-01      -2.78257E-01
-6 0 *********** CCCS-pro-gly
+4 0 *********** CCCS-lys-thr
+     1                   -7.32265E-01       3.88917E-02
+     2                   -8.93353E-02      -1.02472E-01
+     3                    8.47632E-03      -7.36822E-02
+     4                   -4.89634E-02       1.09405E-02
+4 0 *********** CCCS-lys-ser
+     1                   -1.09042E+00      -7.13201E-01
+     2                    2.37665E-01       1.82376E-01
+     3                    1.42143E-01      -2.00704E-01
+     4                    7.02171E-03       2.05770E-02
+4 0 *********** CCCS-lys-gln
+     1                   -7.55053E-01      -4.83876E-02
+     2                    1.35247E-02      -9.34263E-02
+     3                   -3.62364E-02      -9.91817E-02
+     4                   -2.13951E-02       1.67911E-02
+4 0 *********** CCCS-lys-asn
+     1                   -8.44846E-01      -5.00831E-01
+     2                    1.90252E-01       1.19835E-02
+     3                    6.41052E-02      -8.56566E-02
+     4                    4.98239E-02       3.25985E-02
+4 0 *********** CCCS-lys-glu
+     1                   -8.31436E-01       1.12945E-02
+     2                    3.97508E-03      -8.80877E-02
+     3                   -5.42010E-02      -1.00588E-01
+     4                   -2.13442E-02       8.60120E-03
+4 0 *********** CCCS-lys-asp
+     1                   -9.42319E-01      -5.64401E-01
+     2                    2.07072E-01       5.29345E-02
+     3                    6.84183E-02      -1.05422E-01
+     4                    5.47873E-02       2.86901E-02
+4 0 *********** CCCS-lys-his
+     1                   -8.09040E-01      -4.76061E-01
+     2                    1.72341E-01       2.31401E-02
+     3                    1.15193E-01      -5.76260E-02
+     4                    5.67028E-02      -1.78136E-02
+4 0 *********** CCCS-lys-arg
+     1                   -5.48948E-01       1.85786E-01
+     2                   -1.20092E-01       2.45507E-02
+     3                   -3.73639E-02      -4.06512E-02
+     4                   -3.63217E-03       3.57043E-02
+4 0 *********** CCCS-lys-lys
+     1                   -4.75770E-01       2.26095E-01
+     2                   -1.86851E-01       1.58762E-02
+     3                    5.05309E-03      -1.86031E-02
+     4                   -3.81038E-03       4.80344E-02
+4 0 *********** CCCS-lys-pro
+     1                   -1.58797E+00      -5.01675E-01
+     2                    4.92487E-01       2.05297E-01
+     3                   -1.27315E-01      -4.64023E-01
+     4                   -4.01578E-02       6.91176E-02
+4 0 *********** CCCS-pro-cys
+     1                   -1.17004E+00      -3.98677E-01
+     2                   -1.60362E-01      -1.93996E-01
+     3                    1.73518E-01      -8.37873E-02
+     4                   -5.92099E-02       1.18630E-01
+4 0 *********** CCCS-pro-met
+     1                   -7.48336E-01       6.07604E-02
+     2                   -2.78999E-01       1.90683E-01
+     3                    7.17836E-02      -1.43945E-01
+     4                    1.91651E-02       2.55350E-02
+4 0 *********** CCCS-pro-phe
+     1                   -8.80193E-01       6.47252E-02
+     2                   -4.88850E-02       4.12591E-01
+     3                   -7.20780E-02      -1.11166E-01
+     4                    2.58254E-02       1.63394E-02
+4 0 *********** CCCS-pro-ile
+     1                   -9.79710E-01       3.99701E-02
+     2                   -4.71326E-01       2.74523E-01
+     3                    1.27845E-01      -2.67378E-01
+     4                    2.82929E-02       2.00015E-02
+4 0 *********** CCCS-pro-leu
+     1                   -6.00811E-01       3.27666E-01
+     2                   -4.91996E-01       5.51639E-01
+     3                    3.84590E-03      -1.80629E-01
+     4                   -9.86790E-03      -7.49951E-02
+4 0 *********** CCCS-pro-val
+     1                   -8.68898E-01       7.17527E-02
+     2                   -5.01002E-01       3.63549E-01
+     3                    1.32046E-01      -2.50488E-01
+     4                    2.93732E-02      -1.61536E-02
+4 0 *********** CCCS-pro-trp
+     1                   -8.96501E-01       1.29992E-01
+     2                   -1.11580E-01       2.84068E-01
+     3                   -4.59362E-02      -1.25418E-01
+     4                    4.37184E-02       1.50829E-02
+4 0 *********** CCCS-pro-tyr
+     1                   -8.61402E-01       7.45852E-02
+     2                   -3.14205E-02       3.78266E-01
+     3                   -8.06996E-02      -9.94746E-02
+     4                    4.14958E-02       1.80331E-02
+4 0 *********** CCCS-pro-ala
+     1                   -5.62598E-01       1.11374E-01
+     2                   -7.45549E-01      -1.31464E-01
+     3                    1.61317E-01      -8.42793E-02
+     4                    8.72320E-02       2.91395E-02
+4 0 *********** CCCS-pro-gly
      1                    0.00000E+00       0.00000E+00
      2                    0.00000E+00       0.00000E+00
      3                    0.00000E+00       0.00000E+00
      4                    0.00000E+00       0.00000E+00
-     5                    0.00000E+00       0.00000E+00
-     6                    0.00000E+00       0.00000E+00
-6 0 *********** CCCS-pro-thr
-     1                    6.77401E-01      -1.01188E-01
-     2                   -1.81642E-01       4.22454E-01
-     3                   -4.19218E-01       3.96677E-01
-     4                    3.91292E-01       1.98865E-01
-     5                   -2.52456E-01       3.08293E-02
-     6                   -4.27044E-03      -6.59051E-02
-6 0 *********** CCCS-pro-ser
-     1                    1.53317E+00       5.10759E-01
-     2                   -2.70759E-01      -2.48493E-01
-     3                   -1.81702E-01      -4.68519E-01
-     4                   -2.05150E-01       4.19572E-01
-     5                    2.30890E-01      -2.40943E-02
-     6                   -1.04744E-01      -3.62058E-01
-6 0 *********** CCCS-pro-gln
-     1                    7.22871E-01      -6.27080E-02
-     2                   -1.01971E-01       9.23786E-02
-     3                   -1.24258E-01      -1.57409E-01
-     4                    2.43517E-02       6.37344E-02
-     5                    3.84116E-02      -8.32489E-02
-     6                   -4.33634E-02      -2.31576E-01
-6 0 *********** CCCS-pro-asn
-     1                    7.94779E-01       5.09708E-01
-     2                    2.46870E-03      -2.00313E-01
-     3                   -2.64321E-01      -3.75280E-01
-     4                   -2.29648E-01       1.20667E-01
-     5                    2.16590E-01      -5.28920E-02
-     6                   -8.91820E-02      -1.62325E-01
-6 0 *********** CCCS-pro-glu
-     1                    8.44383E-01      -1.95329E-01
-     2                   -9.59194E-02       1.44007E-01
-     3                   -5.28421E-02      -5.98437E-02
-     4                    5.06929E-02       1.39596E-02
-     5                   -1.13456E-02      -3.84390E-02
-     6                    1.87859E-03      -1.51952E-01
-6 0 *********** CCCS-pro-asp
-     1                    7.47317E-01       8.75282E-01
-     2                   -4.56803E-01      -6.99672E-02
-     3                   -3.78971E-01      -1.66435E-01
-     4                   -2.98850E-01       3.74484E-01
-     5                    1.67122E-01       6.92699E-03
-     6                   -1.86486E-02      -1.56816E-01
-6 0 *********** CCCS-pro-his
-     1                    1.08803E+00       2.83710E-01
-     2                    2.30702E-01      -3.33208E-01
-     3                   -1.42208E-01      -1.02947E-01
-     4                   -1.28065E-01       1.61761E-01
-     5                    1.14187E-01      -3.77072E-03
-     6                   -6.54468E-03      -1.05903E-02
-6 0 *********** CCCS-pro-arg
-     1                    3.76675E-01      -3.47703E-01
-     2                    1.35347E-01       3.78398E-01
-     3                   -3.97333E-02      -1.13018E-02
-     4                    7.84527E-02       5.99127E-02
-     5                   -1.27380E-02      -2.33781E-02
-     6                    1.68766E-02      -2.51341E-01
-6 0 *********** CCCS-pro-lys
-     1                    3.39222E-01      -3.63671E-01
-     2                    9.82634E-02       4.51786E-01
-     3                   -4.22663E-02       7.95077E-02
-     4                    9.36551E-02       4.56777E-02
-     5                   -7.88015E-02      -1.11361E-02
-     6                    1.11646E-02      -2.12075E-01
-6 0 *********** CCCS-pro-pro
-     1                   -2.27321E+01      -3.85657E+01
-     2                    1.58666E+01      -2.88802E+01
-     3                    1.67971E+01      -8.07390E-01
-     4                    9.30424E-01       2.13176E-01
-     5                    5.93499E+00      -9.47235E+00
-     6                    7.74876E+00      -5.66348E+00
-6 0 *********** SCCS-cys-cys
-     1                   -7.24207E-01      -1.97690E-01
-     2                    4.25695E-01       1.80088E-01
-     3                   -7.62180E-02       1.36323E-02
-     4                    3.01988E-02       4.19477E-02
-     5                   -6.48082E-02      -6.45251E-04
-     6                   -3.37999E-03      -1.16879E-01
-6 0 *********** SCCS-cys-met
-     1                   -4.74043E-01       2.34199E-02
-     2                    1.69564E-01      -1.20052E-01
-     3                   -2.81536E-02      -9.54968E-02
-     4                   -3.95379E-02       4.44851E-02
-     5                   -5.31490E-02      -4.84258E-02
-     6                   -2.78679E-02      -7.84298E-02
-6 0 *********** SCCS-cys-phe
-     1                   -4.28325E-01       7.11343E-02
-     2                    5.98883E-02      -1.21511E-01
-     3                   -4.03328E-02      -2.75259E-01
-     4                   -1.37120E-01       7.50094E-02
-     5                   -9.18229E-03      -5.88630E-02
-     6                   -7.73522E-02      -1.86927E-01
-6 0 *********** SCCS-cys-ile
-     1                   -4.83671E-01      -3.86853E-03
-     2                    1.88503E-01      -9.66789E-02
-     3                   -6.17656E-02      -4.35353E-02
-     4                   -6.04741E-02       4.09216E-02
-     5                   -2.02603E-02      -4.76066E-02
-     6                   -4.95882E-02      -5.95856E-02
-6 0 *********** SCCS-cys-leu
-     1                   -4.70839E-01       1.57622E-01
-     2                    8.65584E-02      -2.90285E-01
-     3                    1.67944E-02      -1.81989E-01
-     4                   -3.86066E-02       6.78994E-02
-     5                   -1.28352E-01      -7.91449E-02
-     6                   -8.17046E-03      -7.97987E-02
-6 0 *********** SCCS-cys-val
-     1                   -5.00810E-01       8.03782E-02
-     2                    1.61448E-01      -2.02250E-01
-     3                   -1.61346E-02      -8.88929E-02
-     4                   -1.25880E-01       5.04734E-02
-     5                    1.37057E-03      -5.72010E-02
-     6                   -7.30767E-02      -4.87715E-02
-6 0 *********** SCCS-cys-trp
-     1                   -4.52842E-01       9.34890E-03
-     2                    1.53365E-01      -9.14273E-02
-     3                   -9.37907E-02      -1.05503E-01
-     4                   -1.32488E-02       2.65187E-02
-     5                   -9.45935E-02      -3.75617E-02
-     6                   -2.25340E-02      -7.13783E-02
-6 0 *********** SCCS-cys-tyr
-     1                   -3.84907E-01       7.98579E-02
-     2                    2.44854E-02      -1.41959E-01
-     3                   -6.73799E-02      -2.31806E-01
-     4                   -1.17880E-01       6.50487E-02
-     5                   -2.62425E-02      -6.95007E-02
-     6                   -8.04802E-02      -1.62863E-01
-6 0 *********** SCCS-cys-ala
-     1                   -5.59066E-01      -2.41275E-02
-     2                    3.19831E-01      -1.17360E-01
-     3                   -4.96253E-02       8.56232E-02
-     4                    6.39408E-02       5.22274E-02
-     5                   -1.36277E-01      -1.12869E-02
-     6                    7.09482E-03       3.07324E-02
-6 0 *********** SCCS-cys-gly
+4 0 *********** CCCS-pro-thr
+     1                   -9.07849E-01       7.76719E-02
+     2                   -4.72132E-01       8.11280E-02
+     3                    1.26137E-01      -1.61329E-01
+     4                    3.84860E-02       2.42118E-02
+4 0 *********** CCCS-pro-ser
+     1                   -1.61551E+00      -8.47812E-01
+     2                    3.57056E-02      -4.29341E-01
+     3                   -3.91253E-03       1.22740E-01
+     4                   -8.20854E-02       3.68427E-03
+4 0 *********** CCCS-pro-gln
+     1                   -9.33947E-01       6.75567E-04
+     2                   -2.41565E-01      -7.64516E-02
+     3                   -1.67072E-02      -6.96706E-02
+     4                    4.83193E-02       5.10288E-02
+4 0 *********** CCCS-pro-asn
+     1                   -1.18314E+00      -4.98674E-01
+     2                    7.15421E-02      -3.86403E-01
+     3                   -9.88056E-03       6.35419E-02
+     4                   -5.85735E-03       1.90402E-02
+4 0 *********** CCCS-pro-glu
+     1                   -1.04480E+00       5.79008E-02
+     2                   -2.91891E-01       3.08634E-02
+     3                   -5.16516E-03      -1.28810E-01
+     4                    5.90039E-02       3.42053E-02
+4 0 *********** CCCS-pro-asp
+     1                   -1.35548E+00      -6.24364E-01
+     2                    1.14171E-02      -3.92476E-01
+     3                    2.95114E-02       1.43079E-01
+     4                   -1.17147E-02      -1.66194E-02
+4 0 *********** CCCS-pro-his
+     1                   -1.20336E+00      -4.62056E-01
+     2                    1.70184E-01      -2.39155E-01
+     3                    6.15741E-02      -8.19429E-02
+     4                   -5.70485E-02       1.15489E-02
+4 0 *********** CCCS-pro-arg
+     1                   -6.89422E-01       2.07042E-01
+     2                   -1.98428E-01       3.20765E-01
+     3                   -2.68026E-02      -1.28322E-01
+     4                   -7.48013E-03       4.31463E-03
+4 0 *********** CCCS-pro-lys
+     1                   -5.65205E-01       2.73646E-01
+     2                   -3.36290E-01       3.45283E-01
+     3                    4.67419E-02      -1.36545E-01
+     4                    6.86319E-03      -1.94038E-02
+4 0 *********** CCCS-pro-pro
+     1                   -3.30913E+00      -7.17640E-01
+     2                    4.70082E-01      -4.72589E-02
+     3                   -3.03019E-01      -1.08208E-01
+     4                    1.72759E-01       1.84493E-01
+4 0 *********** SCCS-cys-cys
+     1                    8.67192E-01      -3.97420E-01
+     2                   -1.42331E-01       1.54790E-01
+     3                    1.17768E-01      -6.88353E-02
+     4                    1.16808E-02      -4.88455E-02
+4 0 *********** SCCS-cys-met
+     1                    4.26597E-01      -4.96269E-01
+     2                    1.68255E-01       2.05715E-01
+     3                    6.45820E-02      -5.78164E-02
+     4                   -3.30813E-02      -2.01771E-02
+4 0 *********** SCCS-cys-phe
+     1                    4.30309E-01      -5.81996E-01
+     2                    2.91210E-01       3.75351E-02
+     3                   -2.51574E-02      -4.52847E-02
+     4                   -4.59956E-02       2.64473E-02
+4 0 *********** SCCS-cys-ile
+     1                    5.92263E-01      -5.56017E-01
+     2                    1.96396E-01       2.73218E-01
+     3                    7.20998E-02      -8.12583E-02
+     4                   -9.05831E-03      -5.08715E-02
+4 0 *********** SCCS-cys-leu
+     1                    2.23589E-01      -5.45461E-01
+     2                    4.10204E-01       2.68121E-01
+     3                    5.34177E-02      -5.72668E-02
+     4                   -4.98470E-02       1.26762E-02
+4 0 *********** SCCS-cys-val
+     1                    4.91308E-01      -5.42737E-01
+     2                    2.59371E-01       3.06256E-01
+     3                    6.44313E-02      -7.06936E-02
+     4                   -3.66479E-02      -3.46126E-02
+4 0 *********** SCCS-cys-trp
+     1                    4.71912E-01      -6.01415E-01
+     2                    2.16418E-01       8.00790E-02
+     3                   -1.30446E-02      -5.24377E-02
+     4                   -4.99798E-02       3.07055E-03
+4 0 *********** SCCS-cys-tyr
+     1                    4.16234E-01      -5.77036E-01
+     2                    2.74265E-01       2.25244E-02
+     3                   -2.83527E-02      -4.49149E-02
+     4                   -4.88884E-02       2.31939E-02
+4 0 *********** SCCS-cys-ala
+     1                    3.34091E-01      -3.42304E-01
+     2                    8.50400E-03       5.26987E-01
+     3                    9.62156E-02       2.68970E-02
+     4                    2.14985E-02      -4.83972E-02
+4 0 *********** SCCS-cys-gly
      1                    0.00000E+00       0.00000E+00
      2                    0.00000E+00       0.00000E+00
      3                    0.00000E+00       0.00000E+00
      4                    0.00000E+00       0.00000E+00
-     5                    0.00000E+00       0.00000E+00
-     6                    0.00000E+00       0.00000E+00
-6 0 *********** SCCS-cys-thr
-     1                   -5.46356E-01      -8.38215E-03
-     2                    3.03493E-01      -8.73490E-02
-     3                   -1.13922E-01      -4.59477E-02
-     4                   -4.61134E-02       2.05623E-02
-     5                   -2.94384E-02      -1.83005E-02
-     6                   -3.54389E-02      -2.50395E-02
-6 0 *********** SCCS-cys-ser
-     1                   -1.08249E+00      -2.83620E-01
-     2                    6.95394E-01       3.27434E-01
-     3                   -7.45357E-02      -1.11475E-01
-     4                   -1.53819E-02       1.40160E-01
-     5                    5.63049E-02      -4.18293E-02
-     6                   -6.10263E-02      -3.46170E-01
-6 0 *********** SCCS-cys-gln
-     1                   -5.65683E-01      -7.10455E-02
-     2                    2.78181E-01       1.96852E-02
-     3                   -5.38471E-02      -7.97023E-02
-     4                   -1.26169E-02       4.81418E-02
-     5                   -3.89308E-02      -3.32238E-02
-     6                   -2.65113E-02      -1.18029E-01
-6 0 *********** SCCS-cys-asn
-     1                   -5.92254E-01      -4.39328E-01
-     2                    2.07485E-01       5.05557E-01
-     3                   -2.87719E-01       1.43563E-03
-     4                   -4.98893E-03       6.43461E-02
-     5                   -1.53681E-01      -7.23762E-03
-     6                    1.92644E-03      -2.97587E-01
-6 0 *********** SCCS-cys-glu
-     1                   -6.05273E-01      -7.85402E-03
-     2                    3.00492E-01      -7.43861E-02
-     3                   -3.57721E-02      -7.93173E-02
-     4                   -2.53242E-02       4.32863E-02
-     5                   -4.30476E-02      -4.32000E-02
-     6                   -2.45313E-02      -8.18778E-02
-6 0 *********** SCCS-cys-asp
-     1                   -6.26683E-01      -4.16653E-01
-     2                    3.27329E-01       4.96692E-01
-     3                   -2.45528E-01       1.29877E-02
-     4                   -4.66358E-02       2.27608E-01
-     5                   -1.05259E-01      -5.78596E-03
-     6                   -8.03820E-02      -3.93242E-01
-6 0 *********** SCCS-cys-his
-     1                   -5.06525E-01      -4.01016E-01
-     2                    1.29621E-01       4.30216E-01
-     3                   -2.29501E-01       3.28900E-03
-     4                   -5.83972E-02       6.74478E-02
-     5                   -9.96947E-02      -2.87512E-02
-     6                   -3.50809E-02      -2.79903E-01
-6 0 *********** SCCS-cys-arg
-     1                   -4.14680E-01       8.32294E-02
-     2                    8.56744E-02      -1.59767E-01
-     3                   -8.35930E-02      -1.36921E-01
-     4                   -4.67937E-02       4.28600E-02
-     5                   -9.73125E-02      -4.90759E-02
-     6                   -2.17442E-02      -7.50254E-02
-6 0 *********** SCCS-cys-lys
-     1                   -4.27105E-01       8.52206E-02
-     2                    1.02759E-01      -2.06069E-01
-     3                   -3.22450E-02      -1.25608E-01
-     4                   -4.00735E-02       5.98395E-02
-     5                   -1.03990E-01      -7.29824E-02
-     6                   -1.34882E-02      -8.35192E-02
-6 0 *********** SCCS-cys-pro
-     1                    4.94639E-01       8.68176E-01
-     2                   -7.16665E-03       1.60535E+00
-     3                   -8.74111E-01       9.04209E-01
-     4                    1.54482E-01       3.53449E-01
-     5                   -1.13140E+00       2.97469E-01
-     6                   -9.00044E-02       6.74301E-02
-6 0 *********** SCCS-met-cys
-     1                   -4.40648E-01      -8.23157E-01
-     2                    3.57550E-01       2.17083E-02
-     3                   -1.16876E-01      -3.07260E-02
-     4                    7.79965E-02      -3.34766E-03
-     5                   -9.44428E-02      -1.35223E-02
-     6                    1.72642E-02      -1.79171E-01
-6 0 *********** SCCS-met-met
-     1                   -3.84052E-01      -5.00461E-01
-     2                    1.00422E-01      -2.82195E-01
-     3                   -1.35104E-01      -1.01063E-01
-     4                   -6.73487E-02       2.86005E-02
-     5                   -7.07540E-02      -5.40435E-02
-     6                   -4.53469E-02      -1.06904E-01
-6 0 *********** SCCS-met-phe
-     1                   -4.06116E-01      -5.17834E-01
-     2                   -8.47552E-02      -2.48583E-01
-     3                   -1.22849E-01      -2.60508E-01
-     4                   -1.60273E-01       1.07448E-01
-     5                    1.25019E-02      -9.99241E-02
-     6                   -1.13720E-01      -2.93365E-01
-6 0 *********** SCCS-met-ile
-     1                   -3.76689E-01      -5.96643E-01
-     2                    1.47021E-01      -2.59806E-01
-     3                   -1.98193E-01      -1.24639E-01
-     4                   -1.02936E-01       2.18792E-02
-     5                   -6.21120E-02      -5.03216E-02
-     6                   -7.49733E-02      -1.35329E-01
-6 0 *********** SCCS-met-leu
-     1                   -4.15837E-01      -4.06127E-01
-     2                    3.15224E-02      -5.31861E-01
-     3                   -1.98245E-01      -1.24374E-01
-     4                   -2.91813E-02       4.20351E-02
-     5                   -2.27827E-01      -6.47354E-02
-     6                    3.44053E-02      -4.38596E-02
-6 0 *********** SCCS-met-val
-     1                   -4.40391E-01      -4.93969E-01
-     2                    8.73701E-02      -3.48664E-01
-     3                   -1.20920E-01      -1.98210E-01
-     4                   -1.98372E-01       9.33014E-02
-     5                   -8.60502E-03      -1.06582E-01
-     6                   -9.57452E-02      -2.21304E-01
-6 0 *********** SCCS-met-trp
-     1                   -3.88577E-01      -5.54384E-01
-     2                    3.92167E-02      -2.02794E-01
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-     5                   -1.18694E-01      -4.75900E-02
-     6                   -2.66408E-02      -1.40127E-01
-6 0 *********** SCCS-met-tyr
-     1                   -4.11894E-01      -5.19276E-01
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-     4                   -1.73822E-01       1.24499E-01
-     5                    2.00019E-02      -1.09933E-01
-     6                   -1.22511E-01      -3.28760E-01
-6 0 *********** SCCS-met-ala
-     1                   -3.44888E-01      -4.08453E-01
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-     4                    8.99364E-02      -2.11717E-02
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-6 0 *********** SCCS-met-gly
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+4 0 *********** SCCS-cys-ser
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      4                    0.00000E+00       0.00000E+00
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-6 0 *********** SCCS-met-thr
-     1                   -3.28921E-01      -5.15095E-01
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-6 0 *********** SCCS-met-ser
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-6 0 *********** SCCS-met-gln
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-6 0 *********** SCCS-met-asn
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-6 0 *********** SCCS-met-glu
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-6 0 *********** SCCS-met-asp
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-6 0 *********** SCCS-met-his
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-6 0 *********** SCCS-met-arg
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-6 0 *********** SCCS-met-pro
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-6 0 *********** SCCS-phe-cys
-     1                   -4.77720E-01      -1.19189E+00
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-6 0 *********** SCCS-phe-gly
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-     3                   -1.15377E-01      -1.13473E-01
-     4                   -4.24806E-02       1.99648E-02
-     5                   -2.88386E-02      -8.00633E-02
-     6                   -5.70793E-02      -2.07468E-01
-6 0 *********** SCCS-phe-asp
-     1                    1.85776E-01      -9.15278E-01
-     2                    5.52340E-01       1.33137E-01
-     3                   -4.57073E-02      -2.46623E-01
-     4                   -2.56981E-02       1.00929E-01
-     5                    6.63062E-02      -8.89455E-02
-     6                   -7.99884E-02      -4.58913E-01
-6 0 *********** SCCS-phe-his
-     1                   -7.96019E-02      -1.31776E+00
-     2                    5.05884E-02       1.85026E-01
-     3                   -1.38229E-01      -4.13929E-02
-     4                   -3.28063E-02       3.43186E-02
-     5                   -9.41024E-02      -5.25009E-02
-     6                   -5.40753E-02      -3.73950E-01
-6 0 *********** SCCS-phe-arg
-     1                   -4.74505E-01      -5.40996E-01
-     2                   -1.39061E-01      -2.91173E-01
-     3                   -1.99127E-01      -4.48236E-02
-     4                    1.33532E-02       3.44437E-02
-     5                   -1.42821E-01      -4.41293E-02
-     6                   -1.80308E-02      -8.02370E-02
-6 0 *********** SCCS-phe-lys
-     1                   -4.21541E-01      -5.20319E-01
-     2                   -1.63285E-01      -3.82184E-01
-     3                   -1.58106E-01      -9.39399E-02
-     4                   -1.08373E-01       1.26981E-01
-     5                   -2.23846E-02      -7.85287E-02
-     6                   -5.73183E-02      -1.56062E-01
-6 0 *********** SCCS-phe-pro
-     1                   -2.15318E+00      -2.86309E-02
-     2                   -3.82770E-01       3.15290E+00
-     3                    4.87991E-01       3.49936E-01
-     4                   -7.52288E-01      -2.73225E-01
-     5                   -6.95114E-01       4.22811E-01
-     6                    2.04513E-02      -3.22089E-01
-6 0 *********** SCCS-ile-cys
-     1                   -3.66362E-01      -4.37426E-01
-     2                    5.37390E-01       2.32705E-02
-     3                   -1.02074E-01      -9.60693E-02
-     4                    5.71536E-02      -1.07946E-02
-     5                   -5.55116E-02      -2.29703E-02
-     6                   -3.24376E-03      -1.40591E-01
-6 0 *********** SCCS-ile-met
-     1                   -3.39501E-01      -2.68760E-01
-     2                    1.01068E-01      -2.90853E-01
-     3                   -1.24444E-01      -1.24910E-01
-     4                   -5.88246E-02       2.94906E-02
-     5                   -1.04711E-01      -5.10055E-02
-     6                   -2.92503E-02      -7.37541E-02
-6 0 *********** SCCS-ile-phe
-     1                   -3.21982E-01      -2.59359E-01
-     2                   -1.05171E-01      -3.01575E-01
-     3                   -1.76793E-01      -1.60188E-01
-     4                   -3.55047E-02       5.60801E-02
-     5                   -1.23136E-01      -3.46645E-02
-     6                   -2.66364E-02      -9.10756E-02
-6 0 *********** SCCS-ile-ile
-     1                   -3.81223E-01      -3.03959E-01
-     2                    1.29061E-01      -2.93015E-01
-     3                   -1.17933E-01      -8.36166E-02
-     4                   -7.92858E-02       2.23016E-02
-     5                   -1.33755E-01      -5.44812E-02
-     6                   -3.00558E-02      -6.06688E-02
-6 0 *********** SCCS-ile-leu
-     1                   -3.71001E-01      -9.55315E-02
-     2                   -2.04756E-01      -4.16649E-01
-     3                   -6.86485E-02      -2.98134E-01
-     4                   -1.73242E-01       1.66972E-01
-     5                   -9.39167E-03      -8.75446E-02
-     6                   -9.43430E-02      -2.09801E-01
-6 0 *********** SCCS-ile-val
-     1                   -3.54833E-01      -2.39039E-01
-     2                    4.45292E-02      -4.47911E-01
-     3                   -1.30083E-01      -1.30964E-01
-     4                   -3.10455E-02       5.29424E-02
-     5                   -2.01350E-01      -2.40452E-02
-     6                    6.12922E-03      -1.53781E-02
-6 0 *********** SCCS-ile-trp
-     1                   -3.65137E-01      -3.14193E-01
-     2                    9.27431E-02      -2.27563E-01
-     3                   -1.27390E-01      -1.08860E-01
-     4                   -5.24822E-02       3.74832E-02
-     5                   -9.38747E-02      -4.82880E-02
-     6                   -2.91066E-02      -1.00919E-01
-6 0 *********** SCCS-ile-tyr
-     1                   -3.29671E-01      -2.61676E-01
-     2                   -1.08412E-01      -2.83339E-01
-     3                   -1.97386E-01      -1.50580E-01
-     4                    2.71883E-03       5.42508E-02
-     5                   -1.39960E-01      -2.37462E-02
-     6                   -2.27496E-02      -8.50223E-02
-6 0 *********** SCCS-ile-ala
-     1                   -4.78099E-01      -2.24743E-01
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-     3                    2.35548E-02      -2.81703E-01
-     4                   -2.51433E-01       1.48554E-01
-     5                    1.38615E-01      -1.28752E-01
-     6                   -1.44817E-01      -3.15873E-01
-6 0 *********** SCCS-ile-gly
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      2                    0.00000E+00       0.00000E+00
      3                    0.00000E+00       0.00000E+00
      4                    0.00000E+00       0.00000E+00
-     5                    0.00000E+00       0.00000E+00
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-6 0 *********** SCCS-ile-thr
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-6 0 *********** SCCS-ile-ser
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-6 0 *********** SCCS-ile-gln
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-6 0 *********** SCCS-ile-asn
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-6 0 *********** SCCS-ile-glu
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-6 0 *********** SCCS-ile-asp
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-6 0 *********** SCCS-ile-arg
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-6 0 *********** SCCS-ile-pro
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+     4                    1.21923E-01      -2.54283E-02
+4 0 *********** SCCS-leu-cys
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+     2                   -4.73314E-02      -4.02620E-01
+     3                    9.12043E-02       2.01775E-02
+     4                   -1.81725E-02       4.15779E-02
+4 0 *********** SCCS-leu-met
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+     2                   -3.11550E-01      -6.43377E-02
+     3                   -1.88595E-02       2.46353E-03
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+4 0 *********** SCCS-leu-phe
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+     3                   -1.38368E-02      -1.16926E-02
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+4 0 *********** SCCS-leu-ile
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+     4                    3.51930E-02       2.87682E-02
+4 0 *********** SCCS-leu-leu
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+     3                   -3.48570E-02      -1.12793E-02
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+4 0 *********** SCCS-leu-val
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+     2                   -4.72459E-01      -1.31204E-01
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+     4                    5.04527E-02       3.87129E-02
+4 0 *********** SCCS-leu-trp
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+     4                    3.48385E-02       4.33609E-04
+4 0 *********** SCCS-leu-tyr
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+     3                   -1.36961E-02      -8.27957E-03
+     4                    2.22349E-02      -1.54084E-02
+4 0 *********** SCCS-leu-ala
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+     2                   -4.25254E-01      -2.87061E-01
+     3                   -9.77948E-03       1.04495E-02
+     4                    1.24345E-02       6.57671E-02
+4 0 *********** SCCS-leu-gly
      1                    0.00000E+00       0.00000E+00
      2                    0.00000E+00       0.00000E+00
      3                    0.00000E+00       0.00000E+00
      4                    0.00000E+00       0.00000E+00
-     5                    0.00000E+00       0.00000E+00
-     6                    0.00000E+00       0.00000E+00
-6 0 *********** SCCS-leu-thr
-     1                   -1.72571E-01      -5.54925E-01
-     2                    3.17232E-01      -3.25933E-01
-     3                   -2.07871E-01      -2.53780E-01
-     4                   -1.41440E-01      -1.26154E-02
-     5                   -5.92041E-02      -7.95712E-02
-     6                   -1.01076E-01      -1.74839E-01
-6 0 *********** SCCS-leu-ser
-     1                   -4.74879E-01      -8.14550E-01
-     2                    7.98263E-01       1.95635E-01
-     3                   -6.60844E-03      -1.62053E-01
-     4                    1.29202E-01       8.27874E-02
-     5                    7.47400E-02      -4.48376E-02
-     6                    1.40053E-02      -3.81815E-01
-6 0 *********** SCCS-leu-gln
-     1                   -3.25690E-01      -5.69581E-01
-     2                    2.63441E-01      -2.11752E-01
-     3                   -1.40460E-01      -5.26245E-02
-     4                    4.25378E-02       1.66858E-02
-     5                   -1.00321E-01      -2.63036E-02
-     6                    4.44963E-03      -9.41635E-02
-6 0 *********** SCCS-leu-asn
-     1                   -2.26826E-01      -7.13740E-01
-     2                    4.76870E-01       3.03841E-01
-     3                   -1.07653E-01       9.54672E-03
-     4                    1.51007E-01       2.03519E-02
-     5                   -1.62452E-01       5.04810E-03
-     6                    5.21187E-02      -2.25646E-01
-6 0 *********** SCCS-leu-glu
-     1                   -3.52949E-01      -5.96190E-01
-     2                    2.60448E-01      -3.30297E-01
-     3                   -1.72790E-01      -6.52391E-02
-     4                    1.24512E-02      -1.77719E-02
-     5                   -1.28543E-01      -3.04144E-02
-     6                   -4.06654E-03      -4.01179E-02
-6 0 *********** SCCS-leu-asp
-     1                   -1.28529E-01      -5.77499E-01
-     2                    6.22101E-01       1.47609E-01
-     3                   -1.37239E-01       2.56708E-02
-     4                    1.63598E-01       1.63447E-02
-     5                   -1.24655E-01      -1.47705E-02
-     6                    6.35426E-02      -1.50020E-01
-6 0 *********** SCCS-leu-his
-     1                   -2.64819E-01      -7.66118E-01
-     2                    3.92361E-01       3.09038E-01
-     3                   -1.28562E-01      -6.93224E-02
-     4                    5.94849E-02      -7.13782E-03
-     5                   -9.25568E-02      -2.07811E-02
-     6                    1.15707E-02      -2.84113E-01
-6 0 *********** SCCS-leu-arg
-     1                   -3.42665E-01      -4.06661E-01
-     2                   -4.60374E-02      -3.28852E-01
-     3                   -1.47526E-01      -1.28543E-01
-     4                   -9.79422E-02       8.55661E-02
-     5                   -5.49528E-02      -5.43999E-02
-     6                   -5.00766E-02      -1.28551E-01
-6 0 *********** SCCS-leu-lys
-     1                   -3.22036E-01      -3.94770E-01
-     2                    6.92088E-03      -4.58561E-01
-     3                   -1.71484E-01      -8.83143E-02
-     4                   -4.55712E-02       8.21355E-02
-     5                   -1.54150E-01      -4.61641E-02
-     6                    5.99116E-03      -6.20385E-02
-6 0 *********** SCCS-leu-pro
-     1                   -1.69766E+01      -9.28976E-01
-     2                    1.53398E+01       2.14294E+00
-     3                   -1.53132E+01       8.50123E-01
-     4                    1.49694E+01      -5.86703E-02
-     5                   -1.64306E+01       6.05533E-01
-     6                    7.77414E+00       2.44536E-01
-6 0 *********** SCCS-val-cys
-     1                   -5.08127E-01      -1.22833E+00
-     2                    1.75422E-01      -2.31780E-01
-     3                   -2.42711E-01       1.24791E-02
-     4                    1.10213E-01      -4.72575E-02
-     5                   -1.93504E-01      -4.47106E-02
-     6                    7.72327E-03      -1.33976E-01
-6 0 *********** SCCS-val-met
-     1                   -4.67615E-01      -6.81299E-01
-     2                   -1.14903E-01      -2.96704E-01
-     3                   -1.64393E-01      -4.68767E-02
-     4                   -4.51223E-02       5.96671E-02
-     5                   -8.21649E-02      -6.74528E-02
-     6                   -4.49196E-02      -1.36428E-01
-6 0 *********** SCCS-val-phe
-     1                   -5.66763E-01      -7.49695E-01
-     2                   -2.74294E-01      -1.15026E-01
-     3                   -1.50105E-01      -2.37182E-01
-     4                   -1.49918E-01       1.65041E-01
-     5                    4.24887E-02      -1.41044E-01
-     6                   -1.49910E-01      -4.37427E-01
-6 0 *********** SCCS-val-ile
-     1                   -4.72304E-01      -8.97826E-01
-     2                   -1.39904E-01      -3.21496E-01
-     3                   -2.68467E-01      -9.37305E-03
-     4                   -9.77386E-02       1.37961E-01
-     5                    2.74672E-02      -6.24458E-02
-     6                   -8.73308E-02      -1.95481E-01
-6 0 *********** SCCS-val-leu
-     1                   -4.99294E-01      -5.76277E-01
-     2                   -2.66861E-01      -4.61833E-01
-     3                   -1.98833E-01      -5.36916E-02
-     4                    2.32649E-02       1.02889E-01
-     5                   -1.94799E-01      -5.97384E-02
-     6                    1.20541E-02      -8.75408E-02
-6 0 *********** SCCS-val-val
-     1                   -5.72548E-01      -7.22372E-01
-     2                   -1.01544E-01      -3.29190E-01
-     3                   -2.16137E-01      -1.70961E-01
-     4                   -2.57871E-01       2.16216E-01
-     5                    1.37429E-01      -8.07120E-02
-     6                   -1.41239E-01      -3.08226E-01
-6 0 *********** SCCS-val-trp
-     1                   -5.73204E-01      -7.57398E-01
-     2                   -1.10157E-01      -1.24961E-01
-     3                   -1.30925E-01      -7.42745E-02
-     4                   -4.72776E-02       6.88725E-03
-     5                   -1.10282E-01      -3.03642E-02
-     6                   -3.59409E-02      -1.58460E-01
-6 0 *********** SCCS-val-tyr
-     1                   -5.99614E-01      -7.19719E-01
-     2                   -2.88389E-01      -4.15766E-02
-     3                   -1.43902E-01      -1.91628E-01
-     4                   -1.34170E-01       1.98232E-01
-     5                    7.76092E-02      -1.30236E-01
-     6                   -1.42821E-01      -4.50663E-01
-6 0 *********** SCCS-val-ala
-     1                   -4.04349E-01      -5.89275E-01
-     2                    3.26142E-01      -5.36841E-01
-     3                   -4.29884E-01       1.08914E-02
-     4                    1.90257E-01       4.09288E-02
-     5                   -3.21138E-01       2.87473E-02
-     6                    1.37507E-01       7.66460E-02
-6 0 *********** SCCS-val-gly
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      1                    0.00000E+00       0.00000E+00
      2                    0.00000E+00       0.00000E+00
      3                    0.00000E+00       0.00000E+00
      4                    0.00000E+00       0.00000E+00
-     5                    0.00000E+00       0.00000E+00
-     6                    0.00000E+00       0.00000E+00
-6 0 *********** SCCS-val-thr
-     1                   -3.48995E-01      -6.96045E-01
-     2                    1.06333E-01      -4.36133E-01
-     3                   -2.97050E-01      -1.37189E-01
-     4                   -1.49435E-01      -5.41107E-04
-     5                   -1.19870E-01      -2.70059E-02
-     6                   -6.05371E-02      -6.72354E-02
-6 0 *********** SCCS-val-ser
-     1                   -8.11529E-01      -1.78847E+00
-     2                    3.14178E-01      -1.76381E-01
-     3                   -2.60278E-01      -2.46390E-01
-     4                   -4.55604E-02       7.42253E-03
-     5                   -1.02370E-01      -8.89302E-02
-     6                   -7.15634E-02      -4.52371E-01
-6 0 *********** SCCS-val-gln
-     1                   -5.71382E-01      -8.23637E-01
-     2                    5.13980E-02      -1.63906E-01
-     3                   -1.10240E-01      -6.85517E-02
-     4                   -2.23447E-02      -9.12615E-03
-     5                   -8.15237E-02      -7.69131E-02
-     6                   -5.42256E-02      -1.73653E-01
-6 0 *********** SCCS-val-asn
-     1                   -1.69305E-01      -1.12563E+00
-     2                    3.32025E-01       8.51981E-02
-     3                   -1.46261E-01      -8.61763E-02
-     4                    4.97252E-02       9.93696E-02
-     5                   -1.97415E-01      -7.82931E-02
-     6                    3.50810E-02      -3.88527E-01
-6 0 *********** SCCS-val-glu
-     1                   -6.53174E-01      -8.94631E-01
-     2                   -3.97347E-03      -2.46543E-01
-     3                   -1.46293E-01      -5.22161E-02
-     4                   -4.02746E-02       4.35529E-03
-     5                   -1.04705E-01      -6.60692E-02
-     6                   -4.56520E-02      -1.55539E-01
-6 0 *********** SCCS-val-asp
-     1                    3.77343E-02      -1.03201E+00
-     2                    5.59251E-01      -1.04204E-01
-     3                   -2.48617E-01      -3.11181E-01
-     4                   -1.48392E-03       1.20016E-01
-     5                    1.53107E-01      -1.30515E-01
-     6                   -9.11765E-02      -4.89330E-01
-6 0 *********** SCCS-val-his
-     1                   -1.81605E-01      -1.35929E+00
-     2                    4.77597E-02       1.95803E-01
-     3                   -1.58777E-01      -8.74716E-02
-     4                   -3.51418E-02       4.17012E-02
-     5                   -5.43388E-02      -6.84646E-02
-     6                   -5.66821E-02      -4.16107E-01
-6 0 *********** SCCS-val-arg
-     1                   -5.32337E-01      -4.97573E-01
-     2                   -1.57505E-01      -2.14989E-01
-     3                   -1.68156E-01      -6.54746E-02
-     4                   -4.61937E-02       6.33402E-02
-     5                   -1.03468E-01      -6.34401E-02
-     6                   -4.42908E-02      -1.39737E-01
-6 0 *********** SCCS-val-lys
-     1                   -4.59219E-01      -5.37800E-01
-     2                   -1.84523E-01      -3.46324E-01
-     3                   -1.75077E-01      -4.43680E-02
-     4                   -2.93453E-02       9.23726E-02
-     5                   -1.16393E-01      -6.40328E-02
-     6                   -1.80163E-02      -1.13905E-01
-6 0 *********** SCCS-val-pro
-     1                   -2.41642E+00       2.08252E+00
-     2                    2.76103E-01       2.43649E+00
-     3                   -7.14083E-01      -4.46788E-01
-     4                   -7.05393E-01       7.99817E-01
-     5                    4.02375E-02      -1.54129E-01
-     6                   -4.87454E-01      -1.36105E+00
-6 0 *********** SCCS-trp-cys
-     1                   -4.48284E-01      -1.18396E+00
-     2                    1.44145E-01      -2.24227E-01
-     3                   -1.91893E-01      -9.55712E-02
-     4                   -2.53007E-02       3.93433E-02
-     5                   -4.14547E-02      -5.83266E-02
-     6                   -5.43771E-02      -2.60738E-01
-6 0 *********** SCCS-trp-met
-     1                   -4.64991E-01      -6.70876E-01
-     2                   -7.03091E-02      -2.49665E-01
-     3                   -1.58999E-01      -7.11774E-02
-     4                   -8.07247E-02       7.24877E-02
-     5                   -4.97798E-02      -7.04688E-02
-     6                   -5.98883E-02      -1.75993E-01
-6 0 *********** SCCS-trp-phe
-     1                   -5.18748E-01      -7.41114E-01
-     2                   -2.20139E-01      -1.87387E-01
-     3                   -1.32501E-01      -1.60661E-01
-     4                   -7.45539E-02       9.89325E-02
-     5                   -3.23087E-02      -7.22612E-02
-     6                   -8.61964E-02      -2.74166E-01
-6 0 *********** SCCS-trp-ile
-     1                   -5.17656E-01      -8.52654E-01
-     2                   -1.06775E-01      -2.26708E-01
-     3                   -2.24799E-01      -8.46696E-02
-     4                   -1.33455E-01       1.50851E-01
-     5                    3.58038E-02      -5.96966E-02
-     6                   -8.56653E-02      -2.63603E-01
-6 0 *********** SCCS-trp-leu
-     1                   -4.73686E-01      -6.08987E-01
-     2                   -2.28889E-01      -4.41430E-01
-     3                   -2.37775E-01      -4.53232E-02
-     4                    2.39357E-02       7.37284E-02
-     5                   -2.10380E-01      -4.42244E-02
-     6                    2.31318E-02      -6.58227E-02
-6 0 *********** SCCS-trp-val
-     1                   -5.21572E-01      -7.40083E-01
-     2                   -1.01166E-01      -2.86204E-01
-     3                   -1.99181E-01      -1.62018E-01
-     4                   -1.86917E-01       1.99988E-01
-     5                    6.75405E-02      -5.62877E-02
-     6                   -1.18237E-01      -2.95003E-01
-6 0 *********** SCCS-trp-trp
-     1                   -5.54205E-01      -7.54113E-01
-     2                   -1.43472E-01      -1.09025E-01
-     3                   -1.44082E-01      -6.62824E-02
-     4                   -1.89042E-02       3.00530E-02
-     5                   -1.20752E-01      -5.50070E-02
-     6                   -3.24228E-02      -1.93303E-01
-6 0 *********** SCCS-trp-tyr
-     1                   -5.47196E-01      -7.52212E-01
-     2                   -2.28131E-01      -1.27066E-01
-     3                   -1.42024E-01      -2.21094E-01
-     4                   -1.07429E-01       1.29316E-01
-     5                    4.17529E-02      -1.18433E-01
-     6                   -1.12539E-01      -3.85618E-01
-6 0 *********** SCCS-trp-ala
-     1                   -2.18613E-01      -6.45344E-01
-     2                    2.30947E-01      -4.63063E-01
-     3                   -3.38638E-01      -3.67520E-02
-     4                    7.39973E-02       2.36394E-03
-     5                   -2.66254E-01      -1.64697E-02
-     6                    7.17476E-02       1.94584E-02
-6 0 *********** SCCS-trp-gly
+4 0 *********** SCCS-val-thr
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+     4                    2.09928E-02      -4.62998E-03
+4 0 *********** SCCS-val-ser
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+     3                    2.44740E-01      -8.40160E-02
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+4 0 *********** SCCS-val-gln
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+     4                    1.04799E-02      -2.01331E-02
+4 0 *********** SCCS-val-asn
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+4 0 *********** SCCS-val-glu
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+4 0 *********** SCCS-trp-val
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      1                    0.00000E+00       0.00000E+00
      2                    0.00000E+00       0.00000E+00
      3                    0.00000E+00       0.00000E+00
      4                    0.00000E+00       0.00000E+00
-     5                    0.00000E+00       0.00000E+00
-     6                    0.00000E+00       0.00000E+00
-6 0 *********** SCCS-trp-thr
-     1                   -3.73142E-01      -6.85240E-01
-     2                    6.95429E-02      -4.04444E-01
-     3                   -2.94958E-01      -1.08692E-01
-     4                   -6.88820E-02       8.37906E-03
-     5                   -1.47169E-01      -1.16512E-02
-     6                   -1.99472E-02      -5.45492E-02
-6 0 *********** SCCS-trp-ser
-     1                   -5.72191E-01      -1.73897E+00
-     2                    3.75892E-01      -2.39716E-01
-     3                   -1.60353E-01      -1.43903E-01
-     4                    1.14520E-01      -3.34018E-02
-     5                   -2.12776E-01       1.55122E-02
-     6                    9.41949E-03      -2.49871E-01
-6 0 *********** SCCS-trp-gln
-     1                   -5.32836E-01      -8.20032E-01
-     2                    2.87967E-02      -1.20752E-01
-     3                   -1.28860E-01      -1.06653E-01
-     4                   -5.02384E-02       2.43303E-02
-     5                   -7.07573E-02      -6.81090E-02
-     6                   -5.42439E-02      -2.27826E-01
-6 0 *********** SCCS-trp-asn
-     1                    9.80713E-02      -1.09128E+00
-     2                    1.76599E-01       1.47477E-01
-     3                   -4.67979E-02      -1.39269E-01
-     4                   -4.23642E-02       3.16019E-02
-     5                   -5.96547E-02      -4.35885E-02
-     6                   -4.80702E-02      -3.58565E-01
-6 0 *********** SCCS-trp-glu
-     1                   -6.30771E-01      -8.83315E-01
-     2                   -2.66606E-02      -2.04321E-01
-     3                   -1.53341E-01      -8.88564E-02
-     4                   -6.19404E-02       2.49300E-02
-     5                   -8.18937E-02      -7.13081E-02
-     6                   -6.16335E-02      -2.04751E-01
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-     1                    1.99860E-01      -9.37262E-01
-     2                    5.05636E-01       4.91373E-02
-     3                   -1.96814E-02      -2.81295E-01
-     4                   -5.09498E-02       2.48404E-02
-     5                    9.16954E-03      -1.10693E-01
-     6                   -9.27262E-02      -4.23157E-01
-6 0 *********** SCCS-trp-his
-     1                   -4.56231E-02      -1.31960E+00
-     2                   -1.11050E-02       1.24647E-01
-     3                   -1.16496E-01      -3.67834E-02
-     4                   -3.05527E-02       7.21364E-02
-     5                   -6.13869E-02      -5.20078E-02
-     6                   -6.34768E-02      -3.76992E-01
-6 0 *********** SCCS-trp-arg
-     1                   -5.22101E-01      -5.20351E-01
-     2                   -1.09536E-01      -2.26795E-01
-     3                   -2.02612E-01      -4.92539E-02
-     4                    2.01571E-02       3.71938E-02
-     5                   -1.56698E-01      -3.42874E-02
-     6                   -1.18273E-02      -9.68762E-02
-6 0 *********** SCCS-trp-lys
-     1                   -4.28469E-01      -5.26256E-01
-     2                   -1.85745E-01      -3.19636E-01
-     3                   -1.69527E-01      -5.27355E-02
-     4                   -5.07424E-02       7.21603E-02
-     5                   -8.74315E-02      -5.31631E-02
-     6                   -3.66357E-02      -1.01719E-01
-6 0 *********** SCCS-trp-pro
-     1                   -2.73361E+00       2.12664E+00
-     2                    3.01098E-01       1.99547E+00
-     3                   -1.32265E+00      -3.62459E-01
-     4                   -1.18304E-01      -4.05155E-01
-     5                   -3.58510E-01      -2.36804E-01
-     6                    3.90217E-01      -4.15373E-01
-6 0 *********** SCCS-tyr-cys
-     1                   -3.87510E-01      -1.20833E+00
-     2                    3.22669E-01      -3.57898E-02
-     3                   -2.36645E-01      -1.33782E-01
-     4                   -7.13273E-02      -2.07493E-04
-     5                    1.15887E-01      -6.74428E-02
-     6                   -1.18548E-01      -3.17289E-01
-6 0 *********** SCCS-tyr-met
-     1                   -4.11264E-01      -6.88410E-01
-     2                   -4.33420E-02      -3.02846E-01
-     3                   -1.72364E-01      -6.50718E-02
-     4                   -7.02888E-02       5.70206E-02
-     5                   -4.67840E-02      -5.79613E-02
-     6                   -5.72579E-02      -1.35510E-01
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-     2                   -1.96839E-01      -2.99334E-01
-     3                   -2.40163E-01      -1.82708E-02
-     4                    7.61872E-02       1.58644E-02
-     5                   -2.20125E-01      -5.01634E-02
-     6                    1.88156E-02      -8.41331E-02
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-     2                   -1.12874E-01      -4.11658E-01
-     3                   -2.70935E-01      -7.47193E-04
-     4                   -1.07202E-01       1.04382E-01
-     5                   -3.13915E-02      -1.35150E-02
-     6                   -4.52254E-02      -9.23647E-02
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-     2                   -2.78550E-01      -5.65247E-01
-     3                   -1.46415E-01      -8.72502E-02
-     4                   -1.27358E-01       1.43909E-01
-     5                   -6.49960E-02      -8.22910E-02
-     6                   -3.87224E-02      -1.12511E-01
-6 0 *********** SCCS-tyr-val
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-     2                   -6.30069E-03      -5.21135E-01
-     3                   -4.16647E-01      -5.69677E-03
-     4                   -1.93008E-03       5.29606E-02
-     5                   -2.20459E-01       1.79385E-03
-     6                    5.22447E-02       4.32833E-03
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-     2                   -1.67638E-01      -1.78565E-01
-     3                   -1.28118E-01      -9.47470E-02
-     4                   -5.30020E-02       4.44236E-02
-     5                   -7.45042E-02      -7.53422E-02
-     6                   -6.45105E-02      -2.13918E-01
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-     1                   -4.65337E-01      -7.60848E-01
-     2                   -2.24418E-01      -2.26474E-01
-     3                   -1.48839E-01      -8.45522E-02
-     4                   -1.63466E-02       4.55127E-02
-     5                   -1.14927E-01      -7.76143E-02
-     6                   -5.74827E-02      -1.94198E-01
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-     2                    3.13387E-01      -3.75316E-01
-     3                   -2.08453E-01      -2.48901E-01
-     4                   -2.53717E-01       1.93717E-01
-     5                    1.93621E-01      -1.13822E-01
-     6                   -1.80867E-01      -3.39802E-01
-6 0 *********** SCCS-tyr-gly
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      1                    0.00000E+00       0.00000E+00
      2                    0.00000E+00       0.00000E+00
      3                    0.00000E+00       0.00000E+00
      4                    0.00000E+00       0.00000E+00
-     5                    0.00000E+00       0.00000E+00
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-6 0 *********** SCCS-tyr-thr
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-     5                   -1.45340E-01      -6.75570E-03
-     6                   -2.25740E-02       6.24114E-02
-6 0 *********** SCCS-tyr-ser
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-6 0 *********** SCCS-tyr-gln
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-6 0 *********** SCCS-tyr-asn
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-6 0 *********** SCCS-tyr-glu
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-6 0 *********** SCCS-tyr-his
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-6 0 *********** SCCS-tyr-arg
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-6 0 *********** SCCS-tyr-pro
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-6 0 *********** SCCS-ala-phe
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-6 0 *********** SCCS-ala-ile
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-6 0 *********** SCCS-ala-leu
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-6 0 *********** SCCS-ala-val
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-6 0 *********** SCCS-ala-gly
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      2                    0.00000E+00       0.00000E+00
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-6 0 *********** SCCS-gly-ser
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      2                    0.00000E+00       0.00000E+00
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-6 0 *********** SCCS-gly-asn
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      2                    0.00000E+00       0.00000E+00
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-6 0 *********** SCCS-gly-pro
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-6 0 *********** SCCS-thr-cys
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-6 0 *********** SCCS-ser-thr
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-     5                   -7.02717E-02      -6.29224E-02
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-6 0 *********** SCCS-ser-ser
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-     6                   -1.44184E-01      -3.58001E-01
-6 0 *********** SCCS-ser-gln
-     1                   -5.59586E-01      -1.28952E-01
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-     3                   -7.17698E-02      -8.96105E-02
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-     5                   -4.85355E-02      -4.67083E-02
-     6                   -3.69193E-02      -1.24130E-01
-6 0 *********** SCCS-ser-asn
-     1                   -6.51055E-01      -4.39756E-01
-     2                    2.48476E-01       1.53902E-01
-     3                   -1.80528E-01      -1.23069E-02
-     4                   -4.77216E-02       9.02530E-02
-     5                   -6.22917E-02       2.54240E-03
-     6                   -3.74477E-02      -1.92629E-01
-6 0 *********** SCCS-ser-glu
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-     2                    1.36775E-01      -1.06866E-01
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-     4                   -5.33579E-02       5.12381E-02
-     5                   -5.25020E-02      -5.63398E-02
-     6                   -3.31115E-02      -1.06697E-01
-6 0 *********** SCCS-ser-asp
-     1                   -5.91005E-01      -3.74842E-01
-     2                    2.42275E-01       9.30429E-02
-     3                   -1.71360E-01       3.33390E-02
-     4                    8.66703E-04       7.33567E-02
-     5                   -3.62694E-02      -2.52558E-02
-     6                   -6.07643E-02      -1.46528E-01
-6 0 *********** SCCS-ser-his
-     1                   -5.31584E-01      -4.23968E-01
-     2                    1.78112E-01       2.18263E-01
-     3                   -1.91242E-01      -4.86434E-02
-     4                   -5.74705E-02       9.23880E-02
-     5                   -6.57485E-02      -6.23534E-02
-     6                   -8.41895E-03      -2.86348E-01
-6 0 *********** SCCS-ser-arg
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-     2                   -1.30989E-02      -8.86256E-02
-     3                   -1.18246E-01      -1.16565E-01
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-     5                   -8.41741E-02      -4.71509E-02
-     6                   -2.76868E-02      -1.18162E-01
-6 0 *********** SCCS-ser-lys
-     1                   -4.33240E-01      -6.29186E-03
-     2                   -1.43180E-02      -1.22178E-01
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-     4                   -2.80523E-02       5.77444E-02
-     5                   -1.14024E-01      -4.81200E-02
-     6                   -1.53999E-02      -1.03247E-01
-6 0 *********** SCCS-ser-pro
-     1                    3.70161E-01       5.65740E-01
-     2                    1.05712E-01       1.04689E+00
-     3                   -1.78745E-02       6.36354E-01
-     4                   -2.03219E-01       4.43976E-01
-     5                   -6.52191E-01       4.55377E-01
-     6                   -3.06751E-01       1.59676E-01
-6 0 *********** SCCS-gln-cys
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-     5                   -1.53103E-01      -3.48945E-02
-     6                    2.49076E-02      -1.74405E-01
-6 0 *********** SCCS-gln-met
-     1                   -3.97262E-01      -6.36989E-01
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-     3                   -1.80090E-01      -5.82939E-02
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-6 0 *********** SCCS-gln-phe
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-     5                   -7.25739E-03      -8.60319E-02
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-6 0 *********** SCCS-gln-ile
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-     5                   -1.36679E-01      -4.84730E-02
-     6                    4.40327E-03      -7.22009E-02
-6 0 *********** SCCS-gln-val
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-     3                   -1.27789E-01      -2.35880E-01
-     4                   -1.13521E-01       1.33365E-01
-     5                    5.46675E-02      -1.38110E-01
-     6                   -1.27259E-01      -3.86126E-01
-6 0 *********** SCCS-asn-ile
-     1                   -4.06873E-01      -9.20526E-01
-     2                   -6.55001E-02      -3.69403E-01
-     3                   -3.07097E-01      -7.27184E-02
-     4                   -1.56268E-01       1.47582E-01
-     5                    2.94983E-02      -1.14863E-02
-     6                   -6.64692E-02      -1.83426E-01
-6 0 *********** SCCS-asn-leu
-     1                   -4.56668E-01      -6.23593E-01
-     2                   -1.82973E-01      -5.60058E-01
-     3                   -2.55619E-01      -5.19992E-02
-     4                    2.44867E-02       1.02573E-01
-     5                   -2.37314E-01      -6.01161E-02
-     6                    5.79650E-02      -6.83231E-02
-6 0 *********** SCCS-asn-val
-     1                   -4.96020E-01      -7.68406E-01
-     2                   -5.31078E-02      -3.96118E-01
-     3                   -2.18497E-01      -2.30010E-01
-     4                   -2.80039E-01       2.46263E-01
-     5                    1.03583E-01      -9.09713E-02
-     6                   -1.06927E-01      -3.52591E-01
-6 0 *********** SCCS-asn-trp
-     1                   -4.99099E-01      -8.07351E-01
-     2                   -1.29660E-01      -1.55795E-01
-     3                   -1.28933E-01      -5.85417E-02
-     4                   -7.80390E-03       1.45275E-02
-     5                   -1.31421E-01      -6.70676E-02
-     6                   -3.22116E-02      -1.78027E-01
-6 0 *********** SCCS-asn-tyr
-     1                   -5.05318E-01      -7.81759E-01
-     2                   -2.49523E-01      -1.56773E-01
-     3                   -1.39998E-01      -2.35873E-01
-     4                   -1.42535E-01       1.63922E-01
-     5                    4.76773E-02      -1.39603E-01
-     6                   -1.47019E-01      -4.21563E-01
-6 0 *********** SCCS-asn-ala
-     1                   -2.65872E-01      -6.13325E-01
-     2                    3.86720E-01      -5.51795E-01
-     3                   -3.89547E-01       3.96087E-03
-     4                    5.67089E-02       1.02255E-02
-     5                   -3.22979E-01      -2.48239E-02
-     6                    9.74780E-02       5.91367E-02
-6 0 *********** SCCS-asn-gly
+4 0 *********** SCCS-gln-thr
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+4 0 *********** SCCS-gln-ser
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+4 0 *********** SCCS-gln-gln
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+     4                   -2.35528E-02       4.53373E-04
+4 0 *********** SCCS-gln-asn
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+     2                   -1.21350E-02       1.78216E-01
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+     4                    1.65826E-02       2.08530E-02
+4 0 *********** SCCS-gln-glu
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+4 0 *********** SCCS-gln-asp
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+4 0 *********** SCCS-gln-his
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+4 0 *********** SCCS-gln-pro
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+4 0 *********** SCCS-asn-met
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+4 0 *********** SCCS-asn-val
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      1                    0.00000E+00       0.00000E+00
      2                    0.00000E+00       0.00000E+00
      3                    0.00000E+00       0.00000E+00
      4                    0.00000E+00       0.00000E+00
-     5                    0.00000E+00       0.00000E+00
-     6                    0.00000E+00       0.00000E+00
-6 0 *********** SCCS-asn-thr
-     1                   -3.05529E-01      -7.17547E-01
-     2                    1.89052E-01      -4.54335E-01
-     3                   -2.86506E-01      -1.86811E-01
-     4                   -1.13599E-01      -5.41133E-02
-     5                   -1.19741E-01      -4.42205E-02
-     6                   -5.43206E-02      -6.50022E-02
-6 0 *********** SCCS-asn-ser
-     1                   -6.89183E-01      -1.79737E+00
-     2                    3.94757E-01      -1.47323E-01
-     3                   -2.22155E-01      -2.68679E-01
-     4                   -2.72310E-02       2.43246E-02
-     5                   -6.40004E-02      -8.64620E-02
-     6                   -6.13375E-02      -4.74422E-01
-6 0 *********** SCCS-asn-gln
-     1                   -4.93659E-01      -8.60870E-01
-     2                    7.12198E-02      -1.54778E-01
-     3                   -1.24473E-01      -6.06627E-02
-     4                   -1.46071E-03       2.23055E-02
-     5                   -6.06458E-02      -7.47387E-02
-     6                   -4.79627E-02      -2.01273E-01
-6 0 *********** SCCS-asn-asn
-     1                   -5.08546E-02      -1.10601E+00
-     2                    3.62859E-01       2.06370E-01
-     3                   -2.19120E-01      -1.40081E-01
-     4                    9.68600E-02       3.05455E-04
-     5                   -1.13958E-01      -5.14073E-02
-     6                    2.73311E-02      -3.72200E-01
-6 0 *********** SCCS-asn-glu
-     1                   -5.82316E-01      -9.26292E-01
-     2                    2.82638E-02      -2.66133E-01
-     3                   -1.48082E-01      -5.10984E-02
-     4                   -3.95615E-02       4.71363E-03
-     5                   -7.65485E-02      -8.38700E-02
-     6                   -6.27427E-02      -1.73783E-01
-6 0 *********** SCCS-asn-asp
-     1                    1.58497E-01      -9.20923E-01
-     2                    6.98850E-01       1.19949E-01
-     3                   -1.32246E-01      -2.58848E-01
-     4                   -1.45539E-02       1.08537E-01
-     5                    1.21489E-03      -1.11350E-01
-     6                   -4.98969E-02      -4.92381E-01
-6 0 *********** SCCS-asn-his
-     1                   -4.70519E-02      -1.35731E+00
-     2                    4.06081E-02       1.86889E-01
-     3                   -1.67461E-01      -3.27274E-02
-     4                   -7.99144E-03       3.11632E-02
-     5                   -8.77365E-02      -6.67197E-02
-     6                   -5.82699E-02      -3.84061E-01
-6 0 *********** SCCS-asn-arg
-     1                   -4.82403E-01      -5.45529E-01
-     2                   -1.17244E-01      -2.86891E-01
-     3                   -1.67906E-01      -6.23761E-02
-     4                   -4.48542E-02       5.31104E-02
-     5                   -9.64431E-02      -6.25849E-02
-     6                   -2.86109E-02      -1.11286E-01
-6 0 *********** SCCS-asn-lys
-     1                   -4.03420E-01      -5.61829E-01
-     2                   -1.35882E-01      -4.14959E-01
-     3                   -1.94967E-01      -4.56707E-02
-     4                   -4.83526E-02       8.49845E-02
-     5                   -1.19811E-01      -5.39978E-02
-     6                   -7.36229E-03      -8.95423E-02
-6 0 *********** SCCS-asn-pro
-     1                   -3.67224E+00       4.68734E-02
-     2                    1.77071E-01       3.46357E+00
-     3                    3.13984E-01      -2.85396E-01
-     4                   -8.86506E-01      -5.57566E-01
-     5                   -1.14756E+00       9.67820E-01
-     6                    5.91455E-01      -7.81408E-02
-6 0 *********** SCCS-glu-cys
-     1                   -4.83925E-01      -6.51298E-01
-     2                    4.28198E-01       6.62544E-02
-     3                   -1.08338E-01      -9.99842E-03
-     4                    1.38581E-01       1.40218E-02
-     5                   -8.30239E-02      -3.01554E-02
-     6                    2.99992E-02      -1.72604E-01
-6 0 *********** SCCS-glu-met
-     1                   -3.93119E-01      -3.98059E-01
-     2                    9.69646E-02      -2.72972E-01
-     3                   -1.37647E-01      -9.00019E-02
-     4                   -4.46393E-02       1.15511E-02
-     5                   -1.00741E-01      -3.89598E-02
-     6                   -2.45381E-02      -6.15883E-02
-6 0 *********** SCCS-glu-phe
-     1                   -3.95727E-01      -3.74910E-01
-     2                   -1.01446E-01      -2.38418E-01
-     3                   -1.30590E-01      -1.93845E-01
-     4                   -1.19484E-01       7.51964E-02
-     5                   -5.30626E-02      -5.84511E-02
-     6                   -8.15070E-02      -1.80758E-01
-6 0 *********** SCCS-glu-ile
-     1                   -3.76411E-01      -4.69599E-01
-     2                    1.27676E-01      -2.87101E-01
-     3                   -1.87287E-01      -5.72492E-02
-     4                   -5.37534E-02      -2.61303E-02
-     5                   -1.47236E-01      -2.76259E-02
-     6                   -2.62566E-02      -1.26201E-02
-6 0 *********** SCCS-glu-leu
-     1                   -4.24362E-01      -2.20791E-01
-     2                   -9.48430E-02      -4.67883E-01
-     3                   -1.29599E-01      -1.87328E-01
-     4                   -7.47320E-02       7.40743E-02
-     5                   -1.55034E-01      -5.66349E-02
-     6                   -2.11177E-02      -6.92212E-02
-6 0 *********** SCCS-glu-val
-     1                   -4.62405E-01      -3.55735E-01
-     2                    7.06503E-02      -3.87041E-01
-     3                   -1.14871E-01      -1.22447E-01
-     4                   -1.53633E-01       9.45069E-02
-     5                   -6.44192E-03      -9.52620E-02
-     6                   -8.99715E-02      -1.38035E-01
-6 0 *********** SCCS-glu-trp
-     1                   -4.24069E-01      -4.42051E-01
-     2                    8.70206E-02      -2.06026E-01
-     3                   -1.61927E-01      -1.04064E-01
-     4                   -3.16868E-02       1.19989E-02
-     5                   -1.22331E-01      -3.34510E-02
-     6                   -2.03725E-02      -9.52521E-02
-6 0 *********** SCCS-glu-tyr
-     1                   -4.12882E-01      -3.75196E-01
-     2                   -9.64704E-02      -1.81167E-01
-     3                   -1.47505E-01      -1.66643E-01
-     4                   -7.52565E-02       6.90457E-02
-     5                   -7.95121E-02      -5.76465E-02
-     6                   -4.72807E-02      -1.87221E-01
-6 0 *********** SCCS-glu-ala
-     1                   -4.50264E-01      -2.41613E-01
-     2                    2.92979E-01      -4.03720E-01
-     3                   -1.07326E-01      -2.86858E-02
-     4                    1.07420E-02       9.28010E-03
-     5                   -1.62466E-01      -6.07238E-02
-     6                    3.08043E-02       1.59837E-02
-6 0 *********** SCCS-glu-gly
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+     3                    5.30925E-03      -2.35769E-02
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+4 0 *********** SCCS-glu-gly
      1                    0.00000E+00       0.00000E+00
      2                    0.00000E+00       0.00000E+00
      3                    0.00000E+00       0.00000E+00
      4                    0.00000E+00       0.00000E+00
-     5                    0.00000E+00       0.00000E+00
-     6                    0.00000E+00       0.00000E+00
-6 0 *********** SCCS-glu-thr
-     1                   -3.46300E-01      -4.54820E-01
-     2                    2.79076E-01      -2.35428E-01
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-     6                   -1.34128E-01      -1.92987E-01
-6 0 *********** SCCS-glu-ser
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-     3                    1.97702E-02      -2.23115E-01
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-     5                    9.26524E-02      -6.68563E-02
-     6                   -2.36952E-02      -4.82460E-01
-6 0 *********** SCCS-glu-gln
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-     3                   -1.15317E-01      -1.02810E-01
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-     5                   -8.83899E-02      -3.72327E-02
-     6                   -1.16800E-02      -1.25933E-01
-6 0 *********** SCCS-glu-asn
-     1                   -4.02183E-01      -7.44981E-01
-     2                    3.80473E-01       2.59710E-01
-     3                   -1.32614E-01       3.60203E-02
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-     5                   -1.67914E-01       3.70731E-03
-     6                    4.12805E-02      -2.09748E-01
-6 0 *********** SCCS-glu-glu
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-     4                   -2.49491E-02      -1.14406E-02
-     5                   -1.04198E-01      -4.35712E-02
-     6                   -2.61808E-02      -8.55270E-02
-6 0 *********** SCCS-glu-asp
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-     3                   -1.40949E-01       8.08122E-02
-     4                    1.25542E-01       1.57985E-02
-     5                   -1.16764E-01      -7.08610E-03
-     6                    4.35504E-02      -1.12851E-01
-6 0 *********** SCCS-glu-his
-     1                   -4.07188E-01      -7.83162E-01
-     2                    3.00161E-01       3.13014E-01
-     3                   -1.63240E-01      -7.26344E-03
-     4                    5.67369E-02      -6.28908E-04
-     5                   -9.20148E-02      -3.56579E-02
-     6                    1.68771E-02      -2.72410E-01
-6 0 *********** SCCS-glu-arg
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-     2                   -3.33698E-02      -2.66117E-01
-     3                   -1.38048E-01      -1.40957E-01
-     4                   -8.99499E-02       7.72389E-02
-     5                   -6.26684E-02      -5.93368E-02
-     6                   -5.42176E-02      -1.31592E-01
-6 0 *********** SCCS-glu-lys
-     1                   -3.93136E-01      -2.92323E-01
-     2                   -3.26113E-04      -3.79367E-01
-     3                   -1.39488E-01      -1.16637E-01
-     4                   -4.45234E-02       6.53483E-02
-     5                   -1.58335E-01      -5.34744E-02
-     6                   -4.87018E-03      -7.21846E-02
-6 0 *********** SCCS-glu-pro
-     1                   -3.22728E+01       2.76828E-01
-     2                    3.15410E+01       2.14163E+00
-     3                   -3.21600E+01       7.20103E-01
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-6 0 *********** SCCS-asp-cys
-     1                   -3.52954E-01      -1.21645E+00
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-     4                   -1.87280E-03       8.21963E-02
-     5                    6.10175E-03      -7.28159E-02
-     6                   -6.41219E-02      -2.90572E-01
-6 0 *********** SCCS-asp-met
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-     3                   -1.75391E-01      -6.01463E-02
-     4                   -7.96403E-02       7.63324E-02
-     5                   -4.23240E-02      -5.55756E-02
-     6                   -6.04913E-02      -1.36538E-01
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-     5                    3.79239E-02      -1.22999E-01
-     6                   -1.20597E-01      -3.59660E-01
-6 0 *********** SCCS-asp-ile
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-     6                   -7.20971E-02      -2.04820E-01
-6 0 *********** SCCS-asp-leu
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-     5                   -2.17136E-01      -3.99329E-02
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-6 0 *********** SCCS-asp-val
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-     6                   -1.28134E-01      -3.18337E-01
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-     5                   -1.19191E-01      -6.49684E-02
-     6                   -3.83501E-02      -1.72175E-01
-6 0 *********** SCCS-asp-tyr
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-     6                   -1.46854E-01      -4.18679E-01
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-6 0 *********** SCCS-asp-gly
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      2                    0.00000E+00       0.00000E+00
      3                    0.00000E+00       0.00000E+00
      4                    0.00000E+00       0.00000E+00
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-     2                   -8.61041E-01       2.07328E+00
-     3                    2.54418E-01       6.31488E-01
-     4                   -3.59968E-01      -2.50930E-02
-     5                   -6.11025E-01       2.56967E-01
-     6                   -1.82642E-01      -1.32984E-01
-6 0 *********** SCCS-lys-cys
-     1                   -4.83730E-01      -4.72326E-01
-     2                    4.82467E-01       1.00430E-01
-     3                   -7.93765E-02      -3.14817E-02
-     4                    8.68180E-02       2.25662E-02
-     5                   -6.03377E-02      -8.08710E-03
-     6                    2.01900E-02      -1.58301E-01
-6 0 *********** SCCS-lys-met
-     1                   -3.21718E-01      -2.81874E-01
-     2                    1.71956E-01      -2.77428E-01
-     3                   -1.12977E-01      -1.20451E-01
-     4                   -6.59346E-02       1.91033E-02
-     5                   -7.83753E-02      -5.22561E-02
-     6                   -4.49423E-02      -7.66441E-02
-6 0 *********** SCCS-lys-phe
-     1                   -2.83261E-01      -2.82225E-01
-     2                   -4.67123E-02      -3.05368E-01
-     3                   -1.24081E-01      -2.25716E-01
-     4                   -1.34173E-01       9.75968E-02
-     5                   -2.80280E-02      -6.88668E-02
-     6                   -7.80157E-02      -1.83762E-01
-6 0 *********** SCCS-lys-ile
-     1                   -2.84233E-01      -3.38287E-01
-     2                    2.20427E-01      -2.64004E-01
-     3                   -1.58959E-01      -1.44948E-01
-     4                   -8.97810E-02      -2.09634E-02
-     5                   -1.09463E-01      -5.26377E-02
-     6                   -5.57165E-02      -7.68775E-02
-6 0 *********** SCCS-lys-leu
-     1                   -2.73724E-01      -2.52138E-01
-     2                    6.12377E-02      -5.58331E-01
-     3                   -1.98930E-01      -1.72644E-01
-     4                   -5.48866E-02       4.79222E-02
-     5                   -1.99182E-01      -4.91883E-02
-     6                    1.69523E-02      -1.37420E-02
-6 0 *********** SCCS-lys-val
-     1                   -2.98627E-01      -2.75707E-01
-     2                    1.14463E-01      -3.54748E-01
-     3                   -1.16298E-01      -1.77887E-01
-     4                   -1.24187E-01      -3.75858E-03
-     5                   -6.11690E-02      -5.86659E-02
-     6                   -8.37663E-02      -6.61661E-02
-6 0 *********** SCCS-lys-trp
-     1                   -2.80578E-01      -3.21996E-01
-     2                    1.02842E-01      -2.42915E-01
-     3                   -1.59496E-01      -1.27884E-01
-     4                   -4.35302E-02       3.72282E-02
-     5                   -1.03763E-01      -3.99550E-02
-     6                   -2.59685E-02      -9.79900E-02
-6 0 *********** SCCS-lys-tyr
-     1                   -2.92728E-01      -2.88922E-01
-     2                   -6.36405E-02      -2.53431E-01
-     3                   -1.34377E-01      -2.37863E-01
-     4                   -1.57029E-01       1.12814E-01
-     5                    1.64142E-03      -8.43164E-02
-     6                   -9.87544E-02      -2.32009E-01
-6 0 *********** SCCS-lys-ala
-     1                   -2.69633E-01      -2.61400E-01
-     2                    5.09753E-01      -2.71125E-01
-     3                   -1.92565E-01      -3.68604E-02
-     4                    3.87022E-02      -7.55745E-02
-     5                   -2.01687E-01      -1.62476E-02
-     6                   -2.79292E-03       6.32375E-02
-6 0 *********** SCCS-lys-gly
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+4 0 *********** SCCS-arg-ser
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+     3                    7.71265E-02      -9.15047E-02
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+4 0 *********** SCCS-arg-gln
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+     4                   -1.04838E-02      -2.17097E-02
+4 0 *********** SCCS-arg-asn
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+     4                    1.65610E-02       4.60411E-02
+4 0 *********** SCCS-arg-glu
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+     4                   -1.69003E-02      -2.84614E-02
+4 0 *********** SCCS-arg-asp
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+4 0 *********** SCCS-arg-his
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+4 0 *********** SCCS-arg-arg
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+4 0 *********** SCCS-arg-lys
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+4 0 *********** SCCS-arg-pro
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+4 0 *********** SCCS-lys-cys
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+4 0 *********** SCCS-lys-met
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+4 0 *********** SCCS-lys-phe
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+4 0 *********** SCCS-lys-ile
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+4 0 *********** SCCS-lys-tyr
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+4 0 *********** SCCS-lys-gly
      1                    0.00000E+00       0.00000E+00
      2                    0.00000E+00       0.00000E+00
      3                    0.00000E+00       0.00000E+00
      4                    0.00000E+00       0.00000E+00
-     5                    0.00000E+00       0.00000E+00
-     6                    0.00000E+00       0.00000E+00
-6 0 *********** SCCS-lys-thr
-     1                   -2.90839E-01      -3.01780E-01
-     2                    3.45888E-01      -2.72815E-01
-     3                   -1.48629E-01      -1.99909E-01
-     4                   -5.40208E-02      -5.49530E-02
-     5                   -5.82159E-02      -9.93540E-02
-     6                   -7.43989E-02      -1.05143E-01
-6 0 *********** SCCS-lys-ser
-     1                   -8.25776E-01      -6.31593E-01
-     2                    7.59627E-01       3.28957E-01
-     3                    1.34157E-02      -2.09988E-01
-     4                    4.36743E-02       1.02087E-01
-     5                    8.17905E-02      -5.29487E-02
-     6                   -2.39574E-02      -4.40762E-01
-6 0 *********** SCCS-lys-gln
-     1                   -3.97538E-01      -3.51018E-01
-     2                    3.38904E-01      -1.03188E-01
-     3                   -9.98548E-02      -1.56287E-01
-     4                   -4.66975E-02       2.61153E-02
-     5                   -5.22992E-02      -1.01705E-02
-     6                   -2.19686E-02      -1.31711E-01
-6 0 *********** SCCS-lys-asn
-     1                   -2.92011E-01      -5.25603E-01
-     2                    3.72446E-01       5.03649E-01
-     3                   -1.88429E-01      -1.53145E-04
-     4                    1.36891E-01       4.65355E-02
-     5                   -1.33742E-01      -2.27972E-02
-     6                    5.46336E-02      -3.02007E-01
-6 0 *********** SCCS-lys-glu
-     1                   -4.29054E-01      -3.40848E-01
-     2                    3.48874E-01      -2.09007E-01
-     3                   -1.05801E-01      -1.80737E-01
-     4                   -8.45434E-02      -1.27748E-02
-     5                   -7.32634E-02      -2.29241E-02
-     6                   -3.55994E-02      -9.07953E-02
-6 0 *********** SCCS-lys-asp
-     1                   -2.27344E-01      -4.64711E-01
-     2                    5.13038E-01       4.77924E-01
-     3                   -4.04331E-02      -3.41223E-02
-     4                    2.02068E-02       1.48085E-01
-     5                   -1.19024E-02       1.14992E-03
-     6                   -3.16690E-02      -3.54021E-01
-6 0 *********** SCCS-lys-his
-     1                   -1.49143E-01      -5.24051E-01
-     2                    1.98111E-01       4.53266E-01
-     3                   -6.12044E-03      -1.14818E-02
-     4                    1.01466E-03       5.76531E-02
-     5                   -6.28890E-02      -3.65390E-02
-     6                   -7.92853E-04      -3.18004E-01
-6 0 *********** SCCS-lys-arg
-     1                   -3.03629E-01      -2.39692E-01
-     2                    3.28980E-02      -2.90445E-01
-     3                   -1.55706E-01      -1.52935E-01
-     4                   -7.87916E-02       5.97098E-02
-     5                   -7.05710E-02      -4.58845E-02
-     6                   -4.80665E-02      -1.00015E-01
-6 0 *********** SCCS-lys-lys
-     1                   -2.76500E-01      -2.42205E-01
-     2                    7.30995E-02      -3.94309E-01
-     3                   -1.70862E-01      -1.29827E-01
-     4                   -7.24734E-02       4.28095E-02
-     5                   -1.40274E-01      -4.73730E-02
-     6                   -8.73447E-03      -4.24827E-02
-6 0 *********** SCCS-lys-pro
-     1                   -9.29153E-01       3.28531E-01
-     2                    1.20842E-01       1.74666E+00
-     3                   -8.94476E-01       8.50019E-01
-     4                    1.67985E-01      -4.61776E-01
-     5                   -9.36941E-01       5.76112E-01
-     6                    7.33976E-02       6.86464E-01
-6 0 *********** SCCS-pro-cys
-     1                   -2.08039E-01       1.21242E+00
-     2                    3.06994E-01       3.15833E-01
-     3                   -9.60282E-02      -1.92386E-01
-     4                    9.37223E-02      -3.03487E-02
-     5                    4.63536E-02      -8.69181E-03
-     6                   -2.21354E-02       1.06480E-02
-6 0 *********** SCCS-pro-met
-     1                    1.04833E-01       8.25195E-01
-     2                   -9.99227E-03      -4.62378E-04
-     3                   -2.05661E-01      -2.57740E-01
-     4                   -5.12431E-02      -4.52014E-02
-     5                   -6.30400E-02      -7.27189E-02
-     6                   -4.02912E-02      -2.62175E-02
-6 0 *********** SCCS-pro-phe
-     1                    2.70293E-01       8.60724E-01
-     2                   -1.37245E-01       5.36761E-02
-     3                   -3.07777E-01      -1.89721E-01
-     4                   -2.65210E-01       9.64549E-02
-     5                    4.43643E-03      -1.08713E-01
-     6                   -7.34776E-02      -1.31703E-01
-6 0 *********** SCCS-pro-ile
-     1                    1.51217E-01       1.23188E+00
-     2                   -3.47201E-01       5.30481E-02
-     3                   -5.51084E-02      -5.07213E-01
-     4                    1.80912E-01      -1.90149E-02
-     5                   -3.42601E-02       6.89399E-02
-     6                   -9.44818E-02       3.88992E-04
-6 0 *********** SCCS-pro-leu
-     1                    3.12566E-01       8.81921E-01
-     2                   -2.27749E-01      -1.52529E-01
-     3                   -2.91043E-01      -5.41004E-01
-     4                   -2.36405E-01      -3.33577E-02
-     5                   -1.72140E-03      -9.79728E-02
-     6                   -1.68694E-01      -1.34085E-01
-6 0 *********** SCCS-pro-val
-     1                    1.37825E-01       1.13336E+00
-     2                   -3.47931E-01      -1.59843E-01
-     3                   -1.04634E-01      -5.16725E-01
-     4                    2.59215E-01       9.79920E-03
-     5                   -7.77016E-02       1.17339E-01
-     6                   -8.13110E-02       6.41544E-02
-6 0 *********** SCCS-pro-trp
-     1                    2.32812E-01       8.59238E-01
-     2                    2.21764E-02       1.44317E-01
-     3                   -2.76160E-01      -3.77822E-02
-     4                   -1.32777E-01       4.76202E-02
-     5                   -1.36190E-01      -4.92000E-02
-     6                   -3.39862E-02      -5.74115E-04
-6 0 *********** SCCS-pro-tyr
-     1                    3.42959E-01       8.37795E-01
-     2                   -2.14038E-01       3.38815E-02
-     3                   -3.01139E-01      -9.50215E-02
-     4                   -1.91347E-01       4.68228E-02
-     5                   -7.92888E-02      -8.98107E-02
-     6                   -3.26324E-02      -2.88043E-02
-6 0 *********** SCCS-pro-ala
-     1                   -5.17804E-01       8.80172E-01
-     2                   -5.90859E-02       9.58266E-02
-     3                    9.58777E-02      -6.83075E-01
-     4                   -3.74253E-02       1.34935E-01
-     5                    1.31650E-01      -5.64951E-02
-     6                   -1.94414E-01      -3.63011E-01
-6 0 *********** SCCS-pro-gly
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+4 0 *********** SCCS-pro-val
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+     3                   -1.08564E-01       1.07980E-01
+     4                    7.27866E-02       1.27050E-02
+4 0 *********** SCCS-pro-tyr
+     1                   -1.28581E-01      -8.31327E-01
+     2                    4.68794E-02      -4.34261E-01
+     3                   -7.98146E-02       1.17122E-01
+     4                    2.02865E-02       1.46850E-02
+4 0 *********** SCCS-pro-ala
+     1                    2.45019E-01      -6.34920E-01
+     2                    6.31995E-01      -2.51828E-01
+     3                   -2.36710E-01      -9.32386E-02
+     4                    6.83390E-02      -2.85267E-02
+4 0 *********** SCCS-pro-gly
      1                    0.00000E+00       0.00000E+00
      2                    0.00000E+00       0.00000E+00
      3                    0.00000E+00       0.00000E+00
      4                    0.00000E+00       0.00000E+00
-     5                    0.00000E+00       0.00000E+00
-     6                    0.00000E+00       0.00000E+00
-6 0 *********** SCCS-pro-thr
-     1                   -2.90835E-01       1.03511E+00
-     2                    9.07091E-02      -2.83168E-01
-     3                   -2.87597E-02      -2.42029E-01
-     4                    2.48563E-01       4.41896E-02
-     5                   -1.77640E-01      -4.81394E-02
-     6                    3.81724E-02       7.39471E-02
-6 0 *********** SCCS-pro-ser
-     1                   -3.15844E-01       1.68188E+00
-     2                    8.27872E-01       3.80557E-01
-     3                   -7.21911E-02      -1.19022E-01
-     4                    2.94318E-01       9.27714E-02
-     5                    3.84365E-02      -2.09315E-02
-     6                    7.72261E-02       9.45871E-03
-6 0 *********** SCCS-pro-gln
-     1                   -2.75595E-02       8.83986E-01
-     2                    2.36514E-01       1.47014E-01
-     3                   -2.71493E-01      -3.81209E-02
-     4                   -4.63320E-02      -3.35956E-02
-     5                   -5.64537E-02      -5.20119E-02
-     6                   -1.31085E-02       5.80492E-02
-6 0 *********** SCCS-pro-asn
-     1                   -7.64678E-01       8.48582E-01
-     2                    1.44172E-01       5.12018E-01
-     3                   -1.79457E-01       1.75001E-01
-     4                   -1.42279E-01       1.95035E-01
-     5                   -1.67567E-02      -1.32361E-02
-     6                   -1.22373E-01      -8.76012E-02
-6 0 *********** SCCS-pro-glu
-     1                    1.47617E-01       9.96891E-01
-     2                    1.90086E-01       7.19053E-02
-     3                   -2.38637E-01      -1.17586E-01
-     4                   -5.55263E-02      -5.42835E-02
-     5                   -8.04241E-02      -8.03232E-02
-     6                   -1.07862E-02       4.99726E-02
-6 0 *********** SCCS-pro-asp
-     1                   -1.29479E+00       6.36999E-01
-     2                    3.87774E-01       3.58834E-01
-     3                   -5.17997E-03      -1.49297E-03
-     4                    3.93598E-02       1.48663E-01
-     5                    2.01961E-02      -7.51423E-02
-     6                   -3.79656E-03      -1.84407E-01
-6 0 *********** SCCS-pro-his
-     1                   -3.34426E-01       1.19670E+00
-     2                   -1.56739E-01       6.71080E-01
-     3                   -2.46508E-01       2.22064E-01
-     4                   -7.34581E-02       4.85451E-02
-     5                   -9.69955E-02      -6.11139E-02
-     6                   -2.03358E-02      -1.00268E-03
-6 0 *********** SCCS-pro-arg
-     1                    1.96339E-01       6.67428E-01
-     2                   -5.06552E-02      -3.32739E-02
-     3                   -2.64246E-01      -1.90599E-01
-     4                   -3.57824E-02      -3.40898E-02
-     5                   -8.82477E-02      -6.04958E-02
-     6                   -1.05153E-02      -5.70527E-03
-6 0 *********** SCCS-pro-lys
-     1                    2.17931E-01       7.40442E-01
-     2                   -1.60154E-01      -9.55101E-02
-     3                   -2.22489E-01      -3.79800E-01
-     4                   -1.18440E-01      -4.33765E-02
-     5                   -4.07279E-02      -5.14164E-02
-     6                   -9.95895E-02      -5.20337E-02
-6 0 *********** SCCS-pro-pro
-     1                    5.03922E+01      -1.54518E+01
-     2                   -2.23454E+01       1.61095E+01
-     3                   -1.41391E+00      -1.79688E+00
-     4                    8.36846E+00      -1.29971E+01
-     5                   -2.80579E+00       1.36547E+01
-     6                   -7.40840E-01       1.14019E+01
+4 0 *********** SCCS-pro-thr
+     1                   -1.19482E-01      -9.21813E-01
+     2                    3.95093E-01      -2.48604E-01
+     3                   -2.12446E-01      -1.08968E-01
+     4                    3.51352E-02       4.08504E-02
+4 0 *********** SCCS-pro-ser
+     1                    9.66746E-02      -1.87464E+00
+     2                    3.34680E-01       3.71959E-01
+     3                   -1.74631E-02      -1.24877E-01
+     4                   -7.73451E-02       9.44713E-02
+4 0 *********** SCCS-pro-gln
+     1                   -1.92023E-01      -9.29464E-01
+     2                    2.35227E-01      -6.67535E-02
+     3                   -5.85362E-02       4.72724E-03
+     4                    9.18944E-02       4.08748E-02
+4 0 *********** SCCS-pro-asn
+     1                    3.87595E-01      -1.23464E+00
+     2                    2.12310E-02       4.88199E-01
+     3                    7.85162E-02      -6.75623E-02
+     4                   -3.44742E-03       4.76528E-02
+4 0 *********** SCCS-pro-glu
+     1                   -2.83068E-01      -1.01776E+00
+     2                    2.88416E-01      -2.00060E-01
+     3                   -1.28540E-01       4.60875E-03
+     4                    1.04337E-01       1.33568E-02
+4 0 *********** SCCS-pro-asp
+     1                    5.38418E-01      -1.43528E+00
+     2                    1.54838E-02       4.69489E-01
+     3                    1.64083E-01      -7.46719E-02
+     4                   -4.17517E-03       1.51138E-02
+4 0 *********** SCCS-pro-his
+     1                    4.45082E-01      -1.23950E+00
+     2                   -1.94661E-01       2.57807E-01
+     3                   -1.00110E-01      -6.75693E-02
+     4                   -7.17474E-02       5.71482E-02
+4 0 *********** SCCS-pro-arg
+     1                   -2.70182E-01      -6.77603E-01
+     2                    1.11620E-01      -3.38473E-01
+     3                   -1.12996E-01       9.27559E-02
+     4                    1.13361E-02      -5.10264E-03
+4 0 *********** SCCS-pro-lys
+     1                   -3.12404E-01      -5.56698E-01
+     2                    2.96887E-01      -4.31599E-01
+     3                   -1.84841E-01       2.85067E-02
+     4                    1.47292E-02      -1.92123E-02
+4 0 *********** SCCS-pro-pro
+     1                    4.75981E-01      -3.04401E+00
+     2                    1.03330E-01       2.29809E-01
+     3                   -2.61299E-01      -3.79309E-01
+     4                   -2.52541E-01       6.54833E-01

diff --git a/PARAM/sccor_pdb_shelly_ext.dat b/PARAM/sccor_pdb_shelly_ext.dat
new file mode 100644 (file)
index 0000000..e55d02a
--- /dev/null
+++ b/PARAM/sccor_pdb_shelly_ext.dat
@@ -0,0 +1,527 @@
+5  *** Parameters derived by pdb statistical analysis by Shelly Rackovsky ***
+4 4 4 4 4 4 4 4 3 1 3 3 3 2 3 2 3 3 3 5 4 4 1 4 
+6 0 *********** SCCC-Gly-Gly
+     1                    0.00000E+00       0.00000E+00
+     2                    0.00000E+00       0.00000E+00
+     3                    0.00000E+00       0.00000E+00
+     4                    0.00000E+00       0.00000E+00
+     5                    0.00000E+00       0.00000E+00
+     6                    0.00000E+00       0.00000E+00
+6 0 *********** SCCC-Gly-Asp
+     1                    0.00000E+00       0.00000E+00
+     2                    0.00000E+00       0.00000E+00
+     3                    0.00000E+00       0.00000E+00
+     4                    0.00000E+00       0.00000E+00
+     5                    0.00000E+00       0.00000E+00
+     6                    0.00000E+00       0.00000E+00
+6 0 *********** SCCC-Gly-Ala
+     1                    0.00000E+00       0.00000E+00
+     2                    0.00000E+00       0.00000E+00
+     3                    0.00000E+00       0.00000E+00
+     4                    0.00000E+00       0.00000E+00
+     5                    0.00000E+00       0.00000E+00
+     6                    0.00000E+00       0.00000E+00
+6 0 *********** SCCC-Gly-Cys
+     1                    0.00000E+00       0.00000E+00
+     2                    0.00000E+00       0.00000E+00
+     3                    0.00000E+00       0.00000E+00
+     4                    0.00000E+00       0.00000E+00
+     5                    0.00000E+00       0.00000E+00
+     6                    0.00000E+00       0.00000E+00
+6 0 *********** SCCC-Gly-Pro
+     1                    0.00000E+00       0.00000E+00
+     2                    0.00000E+00       0.00000E+00
+     3                    0.00000E+00       0.00000E+00
+     4                    0.00000E+00       0.00000E+00
+     5                    0.00000E+00       0.00000E+00
+     6                    0.00000E+00       0.00000E+00
+6 0 *********** SCCC-Asp-Gly
+     1                   -2.33674E-01      -5.31358E-01
+     2                   -4.88897E-01      -6.34765E-01
+     3                   -2.68667E-01       5.10088E-02
+     4                   -2.48344E-01      -2.04530E-01
+     5                    7.81149E-02      -9.89275E-04
+     6                   -5.25209E-02      -8.74971E-02
+6 0 *********** SCCC-Asp-Asp
+     1                   -3.67689E-03      -5.55082E-03
+     2                   -4.88763E-01      -4.13346E-01
+     3                    6.74458E-02      -8.94516E-02
+     4                   -1.48843E-01       3.05053E-02
+     5                   -2.32411E-03       6.93140E-02
+     6                   -3.65344E-02       1.18049E-01
+6 0 *********** SCCC-Asp-Ala
+     1                   -1.22253E-01       4.26719E-02
+     2                   -3.75906E-01      -4.76591E-01
+     3                    1.54140E-01      -1.50381E-01
+     4                   -2.79743E-02       3.45637E-02
+     5                    3.70630E-02      -1.80596E-02
+     6                    1.16381E-02       1.31634E-02
+6 0 *********** SCCC-Asp-Cys
+     1                   -3.85111E-01       3.52424E-01
+     2                   -4.08034E-01      -3.49952E-01
+     3                    6.35540E-03      -1.12671E-01
+     4                   -1.02048E-01       7.07537E-02
+     5                   -8.28533E-02      -6.45643E-02
+     6                    7.03106E-02       1.65406E-02
+6 0 *********** SCCC-Asp-Pro
+     1                   -1.50829E+00      -5.79772E-01
+     2                    1.03224E-01      -9.28513E-01
+     3                   -2.17808E-01       1.96654E-01
+     4                   -9.97970E-03      -1.86116E-01
+     5                    9.68333E-02      -3.40002E-04
+     6                    6.76090E-02      -1.60409E-02
+6 0 *********** SCCC-Ala-Gly
+     1                    1.08671E-01      -1.61916E-01
+     2                   -6.75374E-01      -4.41016E-01
+     3                    7.72515E-02       2.21794E-02
+     4                   -1.33440E-01      -3.52702E-02
+     5                    4.07103E-02      -8.30674E-03
+     6                   -3.38734E-02      -2.91658E-02
+6 0 *********** SCCC-Ala-Asp
+     1                    3.30143E-01      -2.37859E-01
+     2                   -5.58337E-01      -5.48182E-01
+     3                    1.59867E-01      -3.10240E-02
+     4                   -4.71581E-02       9.18808E-02
+     5                    7.58630E-03       1.36081E-02
+     6                   -5.18337E-02       1.67623E-02
+6 0 *********** SCCC-Ala-Ala
+     1                    3.01325E-02      -2.05463E-01
+     2                   -4.29621E-01      -4.94204E-01
+     3                    1.48297E-01      -2.46345E-02
+     4                   -6.66014E-02       7.33216E-02
+     5                   -4.61338E-03       9.99319E-03
+     6                   -1.72753E-02      -1.22783E-02
+6 0 *********** SCCC-Ala-Cys
+     1                   -1.89551E-01      -5.29036E-02
+     2                   -4.70536E-01      -5.46659E-01
+     3                    1.24188E-01      -4.54771E-02
+     4                   -9.01686E-02       7.87782E-02
+     5                    4.38317E-02      -1.50550E-02
+     6                   -1.40100E-02       4.48399E-03
+6 0 *********** SCCC-Ala-Pro
+     1                   -1.05516E+00      -8.27122E-01
+     2                    4.04216E-01      -6.30736E-01
+     3                   -5.65139E-02       1.31356E-01
+     4                    8.86212E-02      -1.93137E-02
+     5                    8.30847E-02       7.84107E-02
+     6                    1.09275E-03      -6.69432E-02
+6 0 *********** SCCC-Cys-Gly
+     1                    2.81717E-02      -9.16432E-02
+     2                   -5.80065E-01      -5.41676E-01
+     3                    8.35896E-02       2.32087E-02
+     4                   -2.52554E-02      -1.99537E-02
+     5                   -2.13136E-02       1.36707E-02
+     6                    5.82876E-02      -3.17349E-02
+6 0 *********** SCCC-Cys-Asp
+     1                   -1.56463E-01      -2.26207E-01
+     2                   -5.27000E-01      -6.19820E-01
+     3                    1.91887E-01       6.70580E-03
+     4                   -3.98226E-02       5.89435E-02
+     5                   -3.16575E-02      -1.15483E-02
+     6                   -2.96986E-02      -2.19490E-02
+6 0 *********** SCCC-Cys-Ala
+     1                   -3.36091E-01      -1.76255E-01
+     2                   -4.69818E-01      -5.33704E-01
+     3                    8.61098E-02       7.14942E-02
+     4                   -8.83260E-02       9.91528E-02
+     5                    3.34156E-02       8.38345E-03
+     6                    5.24593E-03      -3.06572E-02
+6 0 *********** SCCC-Cys-Cys
+     1                   -1.22127E-01      -1.71478E-01
+     2                   -6.74690E-01      -6.10165E-01
+     3                    1.73527E-01      -4.21592E-03
+     4                   -3.70829E-02       9.30684E-02
+     5                   -1.00968E-02      -6.23981E-02
+     6                   -8.89396E-03      -3.14081E-02
+6 0 *********** SCCC-Cys-Pro
+     1                   -1.17342E+00      -7.27036E-01
+     2                    6.83690E-01      -1.00092E+00
+     3                   -4.76000E-02       3.72246E-01
+     4                   -2.26563E-02      -1.70297E-01
+     5                   -2.22742E-02       1.16548E-01
+     6                    7.14525E-03      -4.24250E-02
+6 0 *********** SCCC-Pro-Gly
+     1                    4.02585E-01      -3.94531E-01
+     2                   -3.03503E-01       1.01518E+00
+     3                   -4.38168E-01      -3.04473E-01
+     4                    1.31142E-01      -9.95205E-02
+     5                   -3.80295E-02       8.15597E-02
+     6                    1.26077E-01      -2.53458E-02
+6 0 *********** SCCC-Pro-Asp
+     1                    2.49283E-03      -5.49089E-01
+     2                   -7.83933E-01       9.23601E-01
+     3                   -3.39174E-01      -3.82848E-01
+     4                    1.00026E-01      -1.82055E-01
+     5                   -1.75659E-01      -5.49745E-02
+     6                    8.55600E-02      -1.16096E-01
+6 0 *********** SCCC-Pro-Ala
+     1                   -4.15518E-01      -2.91572E-01
+     2                   -6.52264E-01       7.09750E-01
+     3                   -1.64167E-01      -4.41575E-01
+     4                    1.18955E-01      -3.95590E-02
+     5                   -7.92580E-02      -5.98595E-02
+     6                    9.27982E-02      -2.38264E-02
+6 0 *********** SCCC-Pro-Cys
+     1                   -3.26560E-01       4.41125E-02
+     2                   -6.99614E-01       7.59093E-01
+     3                   -2.81678E-01      -3.28174E-01
+     4                    1.31668E-01      -1.75615E-01
+     5                    7.10756E-03       5.43733E-02
+     6                    4.46549E-02      -1.44439E-02
+6 0 *********** SCCC-Pro-Pro
+     1                   -1.28703E+00       3.46321E-01
+     2                   -1.01267E+00      -8.23419E-01
+     3                   -1.57933E-01      -4.68436E-01
+     4                    8.11040E-02       2.82701E-01
+     5                   -9.53347E-02      -1.21811E-01
+     6                    2.61441E-01       9.39812E-02
+6 0 *********** CCCS-Gly-Gly
+     1                    0.00000E+00       0.00000E+00
+     2                    0.00000E+00       0.00000E+00
+     3                    0.00000E+00       0.00000E+00
+     4                    0.00000E+00       0.00000E+00
+     5                    0.00000E+00       0.00000E+00
+     6                    0.00000E+00       0.00000E+00
+6 0 *********** CCCS-Gly-Asp
+     1                   -6.31253E-02       2.38427E-01
+     2                   -1.11407E-01       5.53671E-01
+     3                    7.24875E-02       2.23541E-01
+     4                    6.83969E-03       4.24431E-02
+     5                    1.24417E-02       6.08425E-02
+     6                    6.11012E-02       7.83368E-02
+6 0 *********** CCCS-Gly-Ala
+     1                   -4.37385E-01       1.91403E-01
+     2                   -3.23631E-01       4.02741E-01
+     3                    5.64025E-02       4.08058E-03
+     4                   -5.74258E-02      -7.02841E-02
+     5                   -4.70532E-02      -5.70242E-02
+     6                   -9.28053E-03       4.39361E-02
+6 0 *********** CCCS-Gly-Cys
+     1                   -4.13393E-01       1.65041E-01
+     2                   -1.88107E-01       5.62683E-01
+     3                    5.60016E-02       7.38731E-02
+     4                   -5.95757E-03      -4.64401E-02
+     5                    1.01336E-02       5.56109E-02
+     6                   -2.35731E-03      -3.15908E-02
+6 0 *********** CCCS-Gly-Pro
+     1                    1.76496E+00       1.61351E-02
+     2                   -4.47793E-02       8.85324E-02
+     3                    5.63354E-01       2.17411E-01
+     4                    2.19564E-01       8.87204E-02
+     5                   -5.19152E-02       3.72129E-02
+     6                   -5.31883E-02       1.01306E-01
+6 0 *********** CCCS-Asp-Gly
+     1                    0.00000E+00       0.00000E+00
+     2                    0.00000E+00       0.00000E+00
+     3                    0.00000E+00       0.00000E+00
+     4                    0.00000E+00       0.00000E+00
+     5                    0.00000E+00       0.00000E+00
+     6                    0.00000E+00       0.00000E+00
+6 0 *********** CCCS-Asp-Asp
+     1                   -2.19269E-01       8.49318E-02
+     2                    3.49016E-01       1.09227E-01
+     3                   -1.97832E-02       7.72399E-02
+     4                    5.58331E-02      -3.06730E-02
+     5                    1.18306E-01      -2.23422E-02
+     6                   -4.37173E-03       4.71024E-02
+6 0 *********** CCCS-Asp-Ala
+     1                   -4.41640E-01      -5.72041E-03
+     2                    2.73360E-01       1.76355E-01
+     3                   -1.81199E-02      -4.96490E-03
+     4                   -5.22381E-02       2.83445E-02
+     5                    4.75320E-02       3.90300E-02
+     6                   -1.17571E-02      -2.22279E-02
+6 0 *********** CCCS-Asp-Cys
+     1                   -1.04268E+00      -6.40980E-02
+     2                    4.07555E-01      -8.57275E-02
+     3                   -9.99096E-02      -5.20481E-02
+     4                    6.49643E-03      -2.47447E-02
+     5                   -4.98284E-02      -8.55654E-03
+     6                    9.24429E-02      -3.30342E-02
+6 0 *********** CCCS-Asp-Pro
+     1                    5.12065E-01      -1.44224E+00
+     2                    1.29415E+00       5.67146E-01
+     3                   -7.38956E-02      -3.66674E-01
+     4                   -1.18527E-01       4.00056E-01
+     5                    1.03674E-01       1.46075E-01
+     6                    9.06869E-02      -1.14085E-01
+6 0 *********** CCCS-Ala-Gly
+     1                    0.00000E+00       0.00000E+00
+     2                    0.00000E+00       0.00000E+00
+     3                    0.00000E+00       0.00000E+00
+     4                    0.00000E+00       0.00000E+00
+     5                    0.00000E+00       0.00000E+00
+     6                    0.00000E+00       0.00000E+00
+6 0 *********** CCCS-Ala-Asp
+     1                   -1.18903E-01       1.83145E-01
+     2                    5.83533E-01       1.08640E-01
+     3                   -6.66729E-02       1.76102E-01
+     4                    4.89076E-02       5.31612E-02
+     5                    5.39967E-02       9.45165E-02
+     6                    8.03064E-02      -4.08910E-03
+6 0 *********** CCCS-Ala-Ala
+     1                   -2.92868E-01      -8.19322E-02
+     2                    4.63252E-01       1.35090E-01
+     3                   -9.30834E-02      -6.42975E-02
+     4                    6.48082E-02       5.29183E-02
+     5                   -1.88075E-02      -1.92230E-02
+     6                   -1.51650E-03       2.44986E-02
+6 0 *********** CCCS-Ala-Cys
+     1                   -5.81015E-01      -1.68223E-01
+     2                    6.20247E-01      -2.12253E-01
+     3                   -1.35184E-01      -6.88396E-02
+     4                    6.16762E-02      -2.05756E-02
+     5                   -3.94035E-02      -1.52101E-02
+     6                    2.08621E-02       3.07917E-03
+6 0 *********** CCCS-Ala-Pro
+     1                    9.10026E-01      -1.25074E+00
+     2                    1.42419E+00       1.07825E+00
+     3                    2.96946E-01      -4.44096E-01
+     4                    1.60238E-01       3.80481E-01
+     5                    3.09317E-02       1.68846E-01
+     6                   -1.77411E-01      -1.00691E-01
+6 0 *********** CCCS-Cys-Gly
+     1                    0.00000E+00       0.00000E+00
+     2                    0.00000E+00       0.00000E+00
+     3                    0.00000E+00       0.00000E+00
+     4                    0.00000E+00       0.00000E+00
+     5                    0.00000E+00       0.00000E+00
+     6                    0.00000E+00       0.00000E+00
+6 0 *********** CCCS-Cys-Asp
+     1                   -5.26562E-01      -3.09456E-01
+     2                    5.49368E-01      -1.44823E-01
+     3                   -7.22982E-02       9.84671E-02
+     4                    6.66287E-02      -9.44212E-03
+     5                    1.68578E-03       6.74414E-02
+     6                    3.89759E-02       1.95437E-02
+6 0 *********** CCCS-Cys-Ala
+     1                   -6.56521E-01      -4.61287E-01
+     2                    4.26599E-01      -4.27295E-02
+     3                   -5.80619E-02      -6.82714E-02
+     4                    7.55769E-02      -3.73619E-02
+     5                   -1.25281E-02      -9.43991E-03
+     6                   -2.08379E-02      -1.07485E-02
+6 0 *********** CCCS-Cys-Cys
+     1                   -5.58656E-01      -6.37550E-02
+     2                    6.60644E-01      -4.81978E-01
+     3                   -1.23335E-01      -1.07436E-01
+     4                    9.65717E-02      -4.24652E-02
+     5                   -2.48253E-02      -5.11826E-02
+     6                    6.85820E-05       1.76573E-02
+6 0 *********** CCCS-Cys-Pro
+     1                    4.90723E-01      -1.35625E+00
+     2                    1.67813E+00       1.18718E+00
+     3                    5.22746E-02      -5.00301E-01
+     4                    1.68735E-01       3.93464E-01
+     5                    4.28409E-02       8.91823E-02
+     6                   -1.62951E-02      -2.16810E-02
+6 0 *********** CCCS-Pro-Gly
+     1                    0.00000E+00       0.00000E+00
+     2                    0.00000E+00       0.00000E+00
+     3                    0.00000E+00       0.00000E+00
+     4                    0.00000E+00       0.00000E+00
+     5                    0.00000E+00       0.00000E+00
+     6                    0.00000E+00       0.00000E+00
+6 0 *********** CCCS-Pro-Asp
+     1                   -6.52828E-03       3.66128E-01
+     2                    8.72926E-01       2.83756E-01
+     3                   -6.39242E-02       4.15019E-01
+     4                    5.22042E-02       1.13759E-01
+     5                    3.15281E-02       1.19297E-01
+     6                    2.29414E-01       1.65320E-02
+6 0 *********** CCCS-Pro-Ala
+     1                   -1.92755E-01      -2.59299E-01
+     2                    6.27259E-01       3.23210E-01
+     3                    5.09623E-03      -5.98610E-02
+     4                    2.63549E-01       5.54537E-02
+     5                    1.07979E-02       1.42709E-02
+     6                    3.58365E-02      -1.09028E-02
+6 0 *********** CCCS-Pro-Cys
+     1                   -4.65856E-01      -2.86718E-01
+     2                    8.65762E-01      -1.35677E-01
+     3                   -1.54115E-01      -3.55263E-02
+     4                    8.94026E-02       1.99514E-02
+     5                   -4.23955E-02       6.54068E-02
+     6                    1.37749E-01       3.27344E-04
+6 0 *********** CCCS-Pro-Pro
+     1                    1.04077E+00      -4.87596E-01
+     2                    7.01383E-01       2.48642E+00
+     3                    1.47959E-01      -3.84847E-01
+     4                    1.09403E-02      -6.08211E-02
+     5                   -4.12137E-02       8.77603E-02
+     6                    5.29644E-02       1.44612E-02
+6 0 *********** SCCS-Gly-Gly
+     1                    0.00000E+00       0.00000E+00
+     2                    0.00000E+00       0.00000E+00
+     3                    0.00000E+00       0.00000E+00
+     4                    0.00000E+00       0.00000E+00
+     5                    0.00000E+00       0.00000E+00
+     6                    0.00000E+00       0.00000E+00
+6 0 *********** SCCS-Gly-Asp
+     1                    0.00000E+00       0.00000E+00
+     2                    0.00000E+00       0.00000E+00
+     3                    0.00000E+00       0.00000E+00
+     4                    0.00000E+00       0.00000E+00
+     5                    0.00000E+00       0.00000E+00
+     6                    0.00000E+00       0.00000E+00
+6 0 *********** SCCS-Gly-Ala
+     1                    0.00000E+00       0.00000E+00
+     2                    0.00000E+00       0.00000E+00
+     3                    0.00000E+00       0.00000E+00
+     4                    0.00000E+00       0.00000E+00
+     5                    0.00000E+00       0.00000E+00
+     6                    0.00000E+00       0.00000E+00
+6 0 *********** SCCS-Gly-Cys
+     1                    0.00000E+00       0.00000E+00
+     2                    0.00000E+00       0.00000E+00
+     3                    0.00000E+00       0.00000E+00
+     4                    0.00000E+00       0.00000E+00
+     5                    0.00000E+00       0.00000E+00
+     6                    0.00000E+00       0.00000E+00
+6 0 *********** SCCS-Gly-Pro
+     1                    0.00000E+00       0.00000E+00
+     2                    0.00000E+00       0.00000E+00
+     3                    0.00000E+00       0.00000E+00
+     4                    0.00000E+00       0.00000E+00
+     5                    0.00000E+00       0.00000E+00
+     6                    0.00000E+00       0.00000E+00
+6 0 *********** SCCS-Asp-Gly
+     1                    0.00000E+00       0.00000E+00
+     2                    0.00000E+00       0.00000E+00
+     3                    0.00000E+00       0.00000E+00
+     4                    0.00000E+00       0.00000E+00
+     5                    0.00000E+00       0.00000E+00
+     6                    0.00000E+00       0.00000E+00
+6 0 *********** SCCS-Asp-Asp
+     1                   -1.29367E-01       5.31310E-02
+     2                    2.52177E-01      -4.38233E-01
+     3                    2.89042E-02      -2.12699E-03
+     4                   -5.58810E-02      -1.26169E-01
+     5                   -1.35209E-02      -9.71544E-04
+     6                   -5.55150E-02       1.66374E-02
+6 0 *********** SCCS-Asp-Ala
+     1                   -6.19935E-02       1.46335E-02
+     2                    2.40900E-01      -1.77547E-01
+     3                    2.51822E-02      -5.24041E-02
+     4                   -1.68369E-03      -1.26395E-01
+     5                   -5.14003E-02      -3.09970E-02
+     6                    3.06234E-03      -8.67938E-03
+6 0 *********** SCCS-Asp-Cys
+     1                    4.64551E-01      -1.71287E-01
+     2                   -2.64537E-03      -4.16687E-01
+     3                   -4.88145E-02      -9.31462E-02
+     4                   -5.30998E-02      -6.70922E-02
+     5                    8.75378E-03       1.48263E-02
+     6                    2.66145E-02      -3.62959E-02
+6 0 *********** SCCS-Asp-Pro
+     1                    4.95445E-01       1.54011E+00
+     2                    1.12587E+00       5.33051E-01
+     3                    1.16352E-01       3.06477E-01
+     4                   -1.69937E-01      -8.91254E-02
+     5                    2.99610E-02      -1.99747E-01
+     6                    3.14083E-01      -9.27615E-02
+6 0 *********** SCCS-Ala-Gly
+     1                    0.00000E+00       0.00000E+00
+     2                    0.00000E+00       0.00000E+00
+     3                    0.00000E+00       0.00000E+00
+     4                    0.00000E+00       0.00000E+00
+     5                    0.00000E+00       0.00000E+00
+     6                    0.00000E+00       0.00000E+00
+6 0 *********** SCCS-Ala-Asp
+     1                   -3.03491E-01      -3.20195E-03
+     2                    1.87577E-01      -5.35195E-01
+     3                   -9.22075E-02      -2.45286E-02
+     4                   -5.52959E-02      -7.94812E-02
+     5                    2.30392E-02      -6.72315E-02
+     6                    1.13747E-02       1.06330E-02
+6 0 *********** SCCS-Ala-Ala
+     1                   -1.13071E-01       1.14720E-01
+     2                    1.77018E-01      -3.52529E-01
+     3                    2.53076E-02      -3.20530E-02
+     4                   -5.13892E-02      -8.88139E-02
+     5                    3.40895E-03      -1.14563E-02
+     6                   -3.36404E-02      -4.87838E-03
+6 0 *********** SCCS-Ala-Cys
+     1                    1.87671E-01       8.41887E-02
+     2                   -2.58899E-02      -5.91412E-01
+     3                   -6.02484E-02      -6.83110E-02
+     4                   -6.01972E-02      -7.62475E-02
+     5                    1.66086E-02       1.13310E-02
+     6                   -1.52069E-02       2.08523E-02
+6 0 *********** SCCS-Ala-Pro
+     1                    2.97957E-01       1.43349E+00
+     2                    8.50101E-01       6.28525E-01
+     3                    1.37592E-01       3.21604E-01
+     4                   -1.65330E-01       3.97088E-02
+     5                   -5.87512E-02       1.95385E-01
+     6                    4.59752E-02       5.96600E-02
+6 0 *********** SCCS-Cys-Gly
+     1                    0.00000E+00       0.00000E+00
+     2                    0.00000E+00       0.00000E+00
+     3                    0.00000E+00       0.00000E+00
+     4                    0.00000E+00       0.00000E+00
+     5                    0.00000E+00       0.00000E+00
+     6                    0.00000E+00       0.00000E+00
+6 0 *********** SCCS-Cys-Asp
+     1                    1.54696E-01       2.74801E-01
+     2                    1.75668E-01      -6.02466E-01
+     3                   -3.71949E-02       2.85682E-02
+     4                   -2.23575E-02      -7.93697E-02
+     5                    3.18670E-02      -3.26104E-02
+     6                    3.42890E-03       9.99826E-03
+6 0 *********** SCCS-Cys-Ala
+     1                    3.12256E-01       2.89927E-01
+     2                    1.38469E-01      -4.21609E-01
+     3                    4.30847E-02       8.17844E-03
+     4                   -6.30056E-02      -7.43044E-02
+     5                   -2.42299E-02      -1.05221E-02
+     6                   -2.32065E-02       1.07005E-02
+6 0 *********** SCCS-Cys-Cys
+     1                    5.42115E-02       1.91060E-01
+     2                   -1.45695E-01      -7.74412E-01
+     3                   -2.74454E-02      -6.31361E-03
+     4                   -6.08427E-02      -5.15224E-02
+     5                   -2.37106E-02       3.55272E-02
+     6                    2.34366E-04       1.57237E-02
+6 0 *********** SCCS-Cys-Pro
+     1                    5.25532E-01       1.45831E+00
+     2                    1.23695E+00       9.22229E-01
+     3                    2.26554E-01       3.11519E-01
+     4                    8.04527E-03       1.20234E-01
+     5                    1.10145E-01      -3.76652E-02
+     6                    1.20059E-01       3.98373E-02
+6 0 *********** SCCS-Pro-Gly
+     1                    0.00000E+00       0.00000E+00
+     2                    0.00000E+00       0.00000E+00
+     3                    0.00000E+00       0.00000E+00
+     4                    0.00000E+00       0.00000E+00
+     5                    0.00000E+00       0.00000E+00
+     6                    0.00000E+00       0.00000E+00
+6 0 *********** SCCS-Pro-Asp
+     1                   -4.75566E-01       4.02839E-01
+     2                   -9.91621E-01      -5.27652E-01
+     3                    1.01043E-01       1.27747E-01
+     4                    2.21600E-01       9.83514E-02
+     5                    9.14873E-02       2.88332E-01
+     6                   -8.89657E-02       6.69934E-02
+6 0 *********** SCCS-Pro-Ala
+     1                    9.73371E-02       2.90189E-01
+     2                   -5.61755E-01      -4.03787E-01
+     3                   -1.18288E-01      -1.57214E-01
+     4                    1.33916E-01       1.47170E-01
+     5                    9.77810E-02       6.01187E-02
+     6                   -5.20456E-02      -7.13409E-02
+6 0 *********** SCCS-Pro-Cys
+     1                    2.37390E-01       5.34492E-02
+     2                   -7.98945E-01      -9.34123E-02
+     3                   -2.65067E-02       1.77660E-01
+     4                    9.11318E-02       8.22393E-02
+     5                    5.66528E-02       3.50986E-02
+     6                   -3.68829E-02       1.55213E-02
+6 0 *********** SCCS-Pro-Pro
+     1                    1.33315E+00       3.64948E-01
+     2                    9.40733E-01      -1.29363E+00
+     3                   -8.51267E-01      -3.39368E-01
+     4                    2.81813E-01      -1.68113E-01
+     5                    2.73587E-01       1.92177E-01
+     6                    3.48452E-02      -4.05145E-01

diff --git a/PARAM/scgauss_ext.parm b/PARAM/scgauss_ext.parm
new file mode 100644 (file)
index 0000000..cfb57ba
--- /dev/null
+++ b/PARAM/scgauss_ext.parm
@@ -0,0 +1,229 @@
+CYS  3  1.237
+    1.231369021557632E+00    2.113103139518216E+00   -1.476681317527360E+00
+    1.359878926615624E+00   -3.499432056994118E+00    5.851204123972364E+00
+    3.459723100501249E+00    1.294798610288682E+00    5.200500561157463E+00
+    3.392033819970949E-01
+    1.359527534079732E-01    2.488992224191690E+00   -1.450121802398932E+00
+    4.725424960615999E+00   -4.418975268235962E+00    6.400484083733093E+00
+   -6.687748468647851E-01   -9.084157935657023E-01    1.046849325214548E+00
+    7.829019235133238E-01
+    7.415643590879490E-01    2.792768443976991E+00   -2.326205186615562E+00
+    3.858922654647919E+00    2.090295355195358E+00    9.478999336121685E+00
+   -6.768263592724760E-01    5.478998925892089E-01    2.772884507615886E+00
+MET  3  2.142
+    9.722127791633153E-02    2.498757650488667E+00   -1.863073704235900E+00
+    1.028667973951980E+01   -1.744751696265225E-01    5.698529122809084E+00
+    1.779878495634811E-01    1.302283396983590E+00    1.645070985258705E+00
+   -1.191702757775135E+00
+    9.700887295306095E-01    2.538480849432296E+00   -1.687447400950541E+00
+    2.914503970707226E+00    2.213301785498612E+00    4.010429280441711E+00
+    2.771061835565503E-01    6.480629170944440E-01    1.679848361209695E+00
+   -1.628221773759656E+00
+    4.484623269013633E-01    2.864001564043303E+00    7.913014582211814E-02
+    3.486241945413903E+00   -1.221211083950580E+00    7.313788902870085E+00
+   -1.858364963267348E-01    1.286231122554250E-02    6.005873637331760E-01
+PHE  3  2.299
+    1.792749228715690E-01    2.445321260587006E+00   -2.205383105485196E-01
+    2.840049609374177E+00   -1.946074226932073E+00    7.434212815352109E+00
+   -1.325930890710515E+00   -2.222394548566823E+00    4.322358981301695E+00
+   -5.765617699207611E-01
+    1.413760435690095E+00    1.915812548005232E+00   -1.549456042065778E+00
+    1.871929323345368E+00   -1.798891416070481E+00    5.582439929847176E+00
+    3.407720474278349E+00    1.386029650812961E+00    6.458424508347823E+00
+   -5.632243342901979E-01
+    3.872060168185270E-01    2.551483419092877E+00   -2.909509224769854E+00
+    2.777352210943400E+00   -1.559466166364287E+00    5.701287306910894E+00
+    1.333394634883710E+00    1.343599581596888E+00    2.013294785721223E+00
+ILE  2  1.776
+   -8.993392849314651E-01    2.460735301794427E+00   -1.466352275710623E+00
+    1.335507880308818E+00    3.877163081255017E-01    7.342141116717881E+00
+    7.646810523407427E-01    4.326452654630720E-01    4.966284208737452E+00
+   -1.666694944219961E+00
+    6.014239241365417E-01    2.880135719336223E+00   -2.070215098352316E+00
+    4.161941123865015E+00    1.577137223745539E+00    1.012195032332899E+01
+   -1.627090702085070E-01    6.622334464456527E-01    1.262489404602994E+00
+LEU  2  1.939
+    3.031139617881610E-01    2.638741044956045E+00   -5.106419445898494E-01
+    4.831704554331401E+00   -3.697848673560471E+00    7.968578956159185E+00
+   -2.207860346857545E+00   -2.849178555593270E+00    3.258554653312988E+00
+   -6.946793699134425E-01
+    2.142135800771929E-01    2.646823111812505E+00   -2.164247197286523E+00
+    2.202765871995703E+00   -3.364828805115636E+00    5.101613190841591E+00
+    4.613109756437048E-01    1.286816666077665E+00    1.503199199335317E+00
+VAL  3  1.410
+    7.026604253503660E-01    2.523187735648662E+00   -1.561674989218780E+00
+    1.683788105084965E+00   -3.290038249451969E+00    4.095279542685026E+00
+    5.930133788835822E-01    6.799979143850547E-01    3.199690346005689E+00
+    3.738180412805506E+00
+    6.527373716823524E-02    2.487070654943019E+00   -1.280466510275925E+00
+    1.546886613223673E+01    2.797972581686856E-01    1.576935600395508E+01
+    2.214189328363042E-01    4.509398531501813E+00    1.127082394603407E+01
+    1.148964981925863E+00
+    5.111601528759810E-01    2.940400701888451E+00   -1.261593886733134E+00
+    5.552778496952875E+00   -1.896738804484332E+00    1.304912692852219E+01
+   -3.376435655060783E-02   -5.880574756732890E-02    1.710540585086872E+00
+TRP  3  2.605
+    3.671385351642817E-01    2.649906086725728E+00   -3.156606077931241E+00
+    2.690908807161844E+00   -1.026463093825944E+00    5.060483795501765E+00
+    8.253185580791326E-01    4.742781302323599E-01    1.333408847594917E+00
+   -4.813331350209762E-01
+    8.486877673687784E-01    1.810301460940188E+00   -1.493282213570890E+00
+    1.781266347191273E+00   -7.059746291420510E+00    4.646455292590170E+00
+    7.948414660676448E-02    1.895728288968257E+00    2.603989448457775E+00
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diff --git a/PARAM/scinter_GB.parm b/PARAM/scinter_GB.parm
index f719e87..aff048a 100644 (file)
--- a/PARAM/scinter_GB.parm
+++ b/PARAM/scinter_GB.parm
@@ -4,71 +4,99 @@
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+
+       -1.3532688232        2.5504275249        2.8202873790        1.6253609671
+        1.8625091247
+
         3.7292778697        2.2944436481        -.0303565255        3.1115776177
-        -.0827362961       -1.6043113182        2.4439837435       -4.3897783280
-        2.3664634533        4.1927969260        2.6748060017        2.7338810145
-        2.9664647229        2.8819636737        3.0210738150        2.8414286152
-        2.4773438660        2.4611943788        2.4653201213        2.4925087371
-        2.5734767751        2.4564026744        2.4847825281        2.4889289233
-        2.5089517645        2.5083338383        2.4220622723        2.2714609770
-        2.4520703089        2.7026129788        4.9272154761        5.1054284230
-        4.2073516165        4.8513972837        2.7848875293        3.5829861634
-        7.8660217576        7.4299209847        1.9625939832         .7987769569
-        4.0580899681        1.8889021032        3.1987197026        3.2673274538
-        2.6848131904        2.0043027404        6.2446341910        8.1959452095
-       13.4748295858        2.6632376837         .8699023011        1.0540660014
-         .9385909298        1.0263274101        1.0835277045        1.0543183886
-         .7888686996         .8989305833        1.0039962875        1.2427518128
-         .8932801724         .9173928990        1.6157695657        1.4315860373
-        2.0498317879        1.4199615546         .9933677971        1.4319625600
-       27.4951763288         .7788025286         .0103697556         .0611385674
-         .0448303346         .0392831782         .0854166338         .0398896619
-         .0249496569         .0232410908         .0861379100        -.0754794185
-        -.0266146021        -.0163429099         .0572167103        -.0468608825
-         .0151048455         .0084963678         .0278930397         .0076922911
-         .1033536738        -.0098256036
+
+        -.0827362961       -1.6043113182        2.4439837435
+
+        -4.3897783280       2.3664634533        
+
+         4.1927969260
+
+        2.6748060017        2.7338810145        2.9664647229        2.8819636737
+        3.0210738150        2.8414286152        2.4773438660        2.4611943788
+        2.4653201213        2.4925087371        2.5734767751        2.4564026744
+        2.4847825281        2.4889289233        2.5089517645        2.5083338383
+        2.4220622723        2.2714609770        2.4520703089        2.7026129788 
+ 
+        4.9272154761        5.1054284230        4.2073516165        4.8513972837
+        2.7848875293        3.5829861634        7.8660217576        7.4299209847
+        1.9625939832         .7987769569        4.0580899681        1.8889021032  
+        3.1987197026        3.2673274538        2.6848131904        2.0043027404
+        6.2446341910        8.1959452095       13.4748295858        2.6632376837
+
+         .8699023011        1.0540660014         .9385909298        1.0263274101
+        1.0835277045        1.0543183886         .7888686996         .8989305833
+        1.0039962875        1.2427518128         .8932801724         .9173928990
+        1.6157695657        1.4315860373        2.0498317879        1.4199615546
+         .9933677971        1.4319625600       27.4951763288         .7788025286
+
+         .0103697556         .0611385674         .0448303346         .0392831782
+         .0854166338         .0398896619         .0249496569         .0232410908
+         .0861379100        -.0754794185        -.0266146021        -.0163429099
+         .0572167103        -.0468608825         .0151048455         .0084963678
+         .0278930397         .0076922911         .1033536738        -.0098256036

diff --git a/PARAM/scinter_GB_ext.parm b/PARAM/scinter_GB_ext.parm
new file mode 100644 (file)
index 0000000..7f3e726
--- /dev/null
+++ b/PARAM/scinter_GB_ext.parm
@@ -0,0 +1,136 @@
+4  6
+        5.6053537261        6.2200032154        6.2159898496        6.4386968963
+        6.2098101231        5.9596374798        5.4310222662        4.8790085257
+        5.2638423822        5.4961954124        4.2928124162        4.3582250540
+        4.2667755921        3.6813845958        3.5405429647        3.7026985912
+        4.7177596156        3.3811992227        3.7936085458        4.5157490585
+        6.2200032154        6.2159898496        5.2638423822        5.2638423822
+
+        6.6296746680        6.6717260508        6.8168876945        6.8378960152
+        6.3512039986        6.1425192423        5.5200206406        5.4858936024
+        4.9382573262        4.2795129166        4.0534857018        4.2086428525
+        3.5388086279        3.4209730327        2.7995744193        4.8164268553
+        3.8790755071        3.5878262177        4.6457432555        6.6296746680
+        6.6717260508        5.4858936024        5.4858936024
+
+        6.6424306340        6.9715947250        6.9241225787        6.5291325353
+        6.1394821460        5.4415971840        5.2914044780        4.7881880526
+        4.1302408718        3.9405275117        3.9022731880        3.6078928145
+        3.0809713206        3.0182595342        4.7935507272        3.8711928134
+        3.6826168780        4.4872661030        6.6717260508        6.6424306340
+        5.2914044780        5.2914044780
+
+        7.3271707934        7.2970176793        7.0494948235        6.2565687662
+        5.8133715113        5.8845382769        5.3463553241        4.7146928716
+        4.4864793359        4.3092352779        3.6928361281        4.0100566871
+        3.6584608489        4.5901676001        4.4681844010        4.6334334282
+        4.9023945082        6.8168876945        6.9715947250        5.8845382769
+        5.8845382769
+
+        7.0106342493        6.8341607204        6.2047876082        5.5802122247
+        5.6716968726        5.2011344932        4.1966522349        4.2383931955
+        3.8954073453        3.5679086118        3.1136348127        2.7622561241
+        4.5092053374        4.0238412606        3.9799853578        4.8087180377
+        6.8378960152        6.9241225787        5.6716968726        5.6716968726
+
+        6.5353606708        5.8844482033        5.1100976261        5.5515360893
+        4.9587559238        4.2030790774        4.0351600709        3.6506289806
+        3.4640416936        3.1611022087        2.7976192835        4.0422832763
+        3.4415952740        3.8620694983        4.5934246009        6.3512039986
+        6.5291325353        5.5515360893        5.5515360893
+
+        5.2828811325        4.8298466315        4.7575327777        4.7249779042
+        3.5656384285        3.5613366567        3.9273045564        3.7664779118
+        3.5861699761        3.5523191627        4.6508672463        4.2424308260
+        4.0987727783        4.5079669929        6.1425192423        6.1394821460
+        4.7575327777        4.7575327777
+
+        4.2222645754        4.1627149417        3.9786372270        3.1623319201 
+        2.9379696734        3.1365985188        2.8025851476        2.6576343487
+        2.8733395837        3.8785891655        3.4443068252        3.4405132673
+        4.0915305763        5.5200206406        5.4415971840        4.1627149417
+        4.1627149417
+
+        4.3860654351        3.6520014167        3.0264937881        2.5680579493
+        2.5001857370        2.1393094782        1.4707077389        1.7373181916
+        3.1045342752        2.0152329038        1.8196209136        3.6395852546
+        5.4858936024        5.2914044780        4.3860654351        4.3860654351
+
+        2.5016557935        2.7879606493        2.1424756816        1.0741544747
+        1.3236438850        -.2712356678         .7613312181        2.8627348285
+        1.5002127649        -.2392577636        3.5381128985        4.9382573262
+        4.7881880526        3.6520014167        3.6520014167
+
+        2.2903847447        2.2466771550        1.5053607856        1.4031797188
+         .9676209687        1.3075541842        2.8595118604        1.9833053538
+        -.0085773647        2.9557553666        4.2795129166        4.1302408718
+        3.0264937881        3.0264937881
+
+        1.2800038243         .7689806100         .9119606366        -.0744371793
+         .3669965427        2.4288563200        1.4975482174        -.2134101897
+        2.9415021479        4.0534857018        3.9405275117        2.5680579493
+        2.5680579493
+
+        -.6792428859         .4532383239        -.7590387660        -.3617034846
+        1.6803275058         .6775209988        -.5354837468        2.6208591363
+        4.2086428525        3.9022731880        2.5001857370        2.5001857370
+
+         .4136122500        -.1637152873         .2212564728        2.1287126020 
+         .3896388275        -.2354089650        2.3255326077        3.5388086279
+        3.6078928145        2.1393094782        2.1393094782
+
+       -3.5193531074       -2.0157307929        1.8355926160        2.7489174124
+        2.0098391558        1.7975718667        3.4209730327        3.0809713206
+        1.4707077389        1.4707077389
+
+       -1.3532688232        2.5504275249        2.8202873790        1.6253609671
+        1.8625091247        2.7995744193        3.0182595342        1.7373181916
+        1.7373181916
+
+        3.7292778697        2.2944436481        -.0303565255        3.1115776177
+        4.8164268553        4.7935507272        3.1045342752        3.1045342752
+
+        -.0827362961       -1.6043113182        2.4439837435        3.8790755071
+        3.8711928134        2.0152329038        2.0152329038
+
+       -4.3897783280        2.3664634533        3.5878262177        3.6826168780
+        1.8196209136        1.8196209136
+
+        4.1927969260        4.6457432555        4.4872661030        3.6395852546
+        3.6395852546
+
+        6.6296746680        6.6717260508        5.4858936024        5.4858936024
+
+        6.6424306340        5.2914044780        5.2914044780
+
+        4.3860654351        4.3860654351
+    
+        4.3860654351       
+
+        2.6748060017        2.7338810145        2.9664647229        2.8819636737
+        3.0210738150        2.8414286152        2.4773438660        2.4611943788
+        2.4653201213        2.4925087371        2.5734767751        2.4564026744
+        2.4847825281        2.4889289233        2.5089517645        2.5083338383
+        2.4220622723        2.2714609770        2.4520703089        2.7026129788 
+        2.7338810145        2.9664647229        2.4653201213        2.4653201213 
+
+        4.9272154761        5.1054284230        4.2073516165        4.8513972837
+        2.7848875293        3.5829861634        7.8660217576        7.4299209847
+        1.9625939832         .7987769569        4.0580899681        1.8889021032  
+        3.1987197026        3.2673274538        2.6848131904        2.0043027404
+        6.2446341910        8.1959452095       13.4748295858        2.6632376837
+        5.1054284230        4.2073516165        1.9625939832        1.9625939832
+
+         .8699023011        1.0540660014         .9385909298        1.0263274101
+        1.0835277045        1.0543183886         .7888686996         .8989305833
+        1.0039962875        1.2427518128         .8932801724         .9173928990
+        1.6157695657        1.4315860373        2.0498317879        1.4199615546
+         .9933677971        1.4319625600       27.4951763288         .7788025286
+        1.0540660014         .9385909298        1.0039962875        1.0039962875
+
+         .0103697556         .0611385674         .0448303346         .0392831782
+         .0854166338         .0398896619         .0249496569         .0232410908
+         .0861379100        -.0754794185        -.0266146021        -.0163429099
+         .0572167103        -.0468608825         .0151048455         .0084963678
+         .0278930397         .0076922911         .1033536738        -.0098256036
+         .0611385674         .0448303346         .0861379100         .0861379100

diff --git a/PARAM/scp_ext.parm b/PARAM/scp_ext.parm
new file mode 100644 (file)
index 0000000..418d1ea
--- /dev/null
+++ b/PARAM/scp_ext.parm
@@ -0,0 +1,24 @@
+  -1.5000000000   4.0000000000  -1.5000000000   4.0000000000     CYS
+  -1.5000000000   4.0000000000  -1.5000000000   4.0000000000     MET
+  -1.5000000000   4.0000000000  -1.5000000000   4.0000000000     PHE
+  -1.5000000000   4.0000000000  -1.5000000000   4.0000000000     ILE
+  -1.5000000000   4.0000000000  -1.5000000000   4.0000000000     LEU
+  -1.5000000000   4.0000000000  -1.5000000000   4.0000000000     VAL
+  -1.5000000000   4.0000000000  -1.5000000000   4.0000000000     TRP
+  -1.5000000000   4.0000000000  -1.5000000000   4.0000000000     TYR
+  -1.5000000000   4.0000000000  -1.5000000000   4.0000000000     ALA
+  -1.5000000000   4.0000000000  -1.5000000000   4.0000000000     GLY
+  -1.5000000000   4.0000000000  -1.5000000000   4.0000000000     THR
+  -1.5000000000   4.0000000000  -1.5000000000   4.0000000000     SER
+  -1.5000000000   4.0000000000  -1.5000000000   4.0000000000     GLN
+  -1.5000000000   4.0000000000  -1.5000000000   4.0000000000     ASN
+  -1.5000000000   4.0000000000  -1.5000000000   4.0000000000     GLU
+  -1.5000000000   4.0000000000  -1.5000000000   4.0000000000     ASP
+  -1.5000000000   4.0000000000  -1.5000000000   4.0000000000     HIS
+  -1.5000000000   4.0000000000  -1.5000000000   4.0000000000     ARG
+  -1.5000000000   4.0000000000  -1.5000000000   4.0000000000     LYS
+  -1.5000000000   4.0000000000  -1.5000000000   4.0000000000     PRO
+  -1.5000000000   4.0000000000  -1.5000000000   4.0000000000     SME
+  -1.5000000000   4.0000000000  -1.5000000000   4.0000000000     DBZ
+  -1.5000000000   4.0000000000  -1.5000000000   4.0000000000     AIB
+  -1.5000000000   4.0000000000  -1.5000000000   4.0000000000     ABU

diff --git a/PARAM/thetaml_ext.5parm b/PARAM/thetaml_ext.5parm
new file mode 100644 (file)
index 0000000..f8f9029
--- /dev/null
+++ b/PARAM/thetaml_ext.5parm
@@ -0,0 +1,97 @@
+        2.06465       -0.06831        0.01355       -0.00812       -0.09758 #Cys
+       29.21370      -34.44846       13.72337       -1.74054
+        3.09856        1.95857        0.03306
+        1.63064        0.07168       -0.04257
+        1.99178       -0.06482       -0.03880       -0.11590       -0.16841 #Met
+     1019.06154    -1501.20365      733.35985     -118.79055
+        2.18609        1.57215        0.21806
+        1.59688        0.05049       -1.05253
+        2.03448       -0.03722       -0.02796       -0.07020       -0.15794 #Phe
+      106.86695     -106.89456       27.09324       -0.22643
+       26.65625       -0.37887        0.32246
+        1.63105        0.07107        1.25760
+        2.02718       -0.01708       -0.00960       -0.05401       -0.06189 #Ile
+     -615.59829      969.96424     -507.35634       88.26905
+       46.70433        0.83300        0.11943
+        1.62975        0.07455       -0.04858
+        1.95310       -0.05566       -0.06591       -0.07030       -0.09413 #Leu
+     1652.27901    -2470.82365     1227.14429     -202.39631
+        2.36688        1.74318        0.10797
+        1.60809        0.05629       -1.08576
+        2.03284       -0.01545       -0.02060       -0.07657       -0.08562 #Val
+     4761.57404    -6901.80322     3328.45293     -534.03362
+       33.52089        0.29937        0.20598
+        1.62521        0.07389       -1.05243
+        2.06851       -0.03319        0.01965       -0.02164       -0.09654 #Trp
+     1638.97503    -2411.55013     1180.03365     -191.98736
+        4.46092        1.98145        0.01623
+        1.62608        0.06970        1.08159
+        2.08602       -0.04157        0.01038       -0.03532       -0.13794 #Tyr
+     -107.69022      266.55612     -181.08076       37.35743
+        4.24066        1.95577        0.01622
+        1.63390        0.07678        1.19713
+        1.97815       -0.06321       -0.06208       -0.11214       -0.14326 #Ala
+      766.38404    -1127.22990      549.33368      -88.68934
+        4.17259        1.25710        0.26371
+        1.59573        0.05208       -1.07378
+        2.13434       -0.05195        0.02396        0.01347       -0.17139 #Gly
+     -753.46517     1044.36067     -481.75066       74.03551
+        4.05617        1.95337        0.05127
+        1.64921        0.07842        0.95510
+        2.10098       -0.02296       -0.01603       -0.03525       -0.07186 #Thr
+     6549.16222    -9185.31294     4288.04011     -666.27514
+       72.03562       -1.65111        0.31257
+        1.64724        0.08296        1.13068
+        2.09671       -0.01870       -0.02299       -0.04238       -0.06419 #Ser
+    -8004.16591    11403.06948    -5414.06076      856.73824
+       83.62142       -2.22395        0.33449
+        1.62636        0.07882        1.08974
+        1.95803       -0.05083       -0.04893       -0.09656       -0.15217 #Gln
+      814.31120    -1198.45388      584.79505      -94.59531
+        3.23590        1.19270        0.31671
+        1.59853        0.05034        1.11522
+        1.97198       -0.06385        0.05392       -0.04646       -0.08177 #Asn
+      291.96891     -449.97314      231.74382      -39.71451
+        3.55134        1.89287        0.02937
+        1.63346        0.08123        0.02128
+        2.03333       -0.01495       -0.00560       -0.06888       -0.10661 #Glu
+      125.45691      -84.06896       -8.37432        9.53694
+       38.23766        0.87783        0.12314
+        1.61268        0.06986        1.09398
+        2.01204       -0.02209       -0.01758       -0.04489       -0.06184 #Asp
+    12378.82287   -18291.64504     9002.42074    -1475.68394
+       21.29358        0.47419        0.23987
+        1.62195        0.07479       -1.12367
+        2.03710       -0.04510        0.01242       -0.02475       -0.16309 #His
+      -45.83876       73.82429      -38.51477        6.68058
+        4.89521        1.88416        0.01213
+        1.63141        0.08680        0.02961
+        2.05079       -0.04421        0.01084       -0.01323       -0.15358 #Arg
+     -544.97661      800.57178     -391.37329       63.77070
+        4.55612        1.91434        0.02113
+        1.62247        0.07063        0.83511
+        2.00849       -0.03763       -0.02354       -0.06875       -0.13654 #Lys
+     1123.12058    -1614.34746      770.07474     -121.86663
+       83.25740       -7.17128        0.71018
+        1.61550        0.07052        1.11514
+        2.03763        0.00079       -0.00355       -0.00406       -0.00869 #Pro
+  -200705.91646   306523.02136  -155888.42030    26402.00623
+        4.25848        2.02803        0.00189
+        1.61462        0.07555       -1.06659
+        1.99178       -0.06482       -0.03880       -0.11590       -0.16841 #MSe
+     1019.06154    -1501.20365      733.35985     -118.79055
+        2.18609        1.57215        0.21806
+        1.59688        0.05049       -1.05253
+        2.03448       -0.03722       -0.02796       -0.07020       -0.15794 #DBZ
+      106.86695     -106.89456       27.09324       -0.22643
+       26.65625       -0.37887        0.32246
+        1.63105        0.07107        1.25760
+       2.13434       -0.05195        0.02396        0.01347       -0.17139 #AIB
+     -753.46517     1044.36067     -481.75066       74.03551
+        4.05617        1.95337        0.05127
+        1.64921        0.07842        0.95510
+        1.97815       -0.06321       -0.06208       -0.11214       -0.14326 #ABU
+      766.38404    -1127.22990      549.33368      -88.68934
+        4.17259        1.25710        0.26371
+        1.59573        0.05208       -1.07378
+

diff --git a/PARAM/torsion_631Gdp_old.parm b/PARAM/torsion_631Gdp_old.parm
new file mode 100644 (file)
index 0000000..faa8083
--- /dev/null
+++ b/PARAM/torsion_631Gdp_old.parm
@@ -0,0 +1,180 @@
+3  *** Parameters derived by integrating MP2/6-31G** local energy surfaces ***
+1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 2
+ 0 0 ** Gly-D-Pro-reg
+ 0 0 ** Gly-D-Ala-reg
+ 6 0 ************ G-G
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diff --git a/PARAM/torsion_double_631Gdp_old.parm b/PARAM/torsion_double_631Gdp_old.parm
new file mode 100644 (file)
index 0000000..9eb0747
--- /dev/null
+++ b/PARAM/torsion_double_631Gdp_old.parm
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diff --git a/bin/cluster/unres_clustMD-mult_MPICH-GAB.exe b/bin/cluster/unres_clustMD-mult_MPICH-GAB.exe
index fb4dea9..8603087 100755 (executable)
Binary files a/bin/cluster/unres_clustMD-mult_MPICH-GAB.exe and b/bin/cluster/unres_clustMD-mult_MPICH-GAB.exe differ

diff --git a/bin/unres/MD-M/unres_Tc_procor_oldparm_em64-D-symetr.exe b/bin/unres/MD-M/unres_Tc_procor_oldparm_em64-D-symetr.exe
new file mode 100755 (executable)
index 0000000..25bab3f
Binary files /dev/null and b/bin/unres/MD-M/unres_Tc_procor_oldparm_em64-D-symetr.exe differ

diff --git a/bin/unres_clustMD_MPI-oldparm b/bin/unres_clustMD_MPI-oldparm
index da1ec02..ce7443d 100755 (executable)
Binary files a/bin/unres_clustMD_MPI-oldparm and b/bin/unres_clustMD_MPI-oldparm differ

diff --git a/bin/wham/wham_multparm-ham_rep-oldparm b/bin/wham/wham_multparm-ham_rep-oldparm
index 6f60701..3e7d413 100755 (executable)
Binary files a/bin/wham/wham_multparm-ham_rep-oldparm and b/bin/wham/wham_multparm-ham_rep-oldparm differ

diff --git a/bin/wham_multparm-D-sccor-oldparm b/bin/wham_multparm-D-sccor-oldparm
new file mode 100755 (executable)
index 0000000..008abf2
Binary files /dev/null and b/bin/wham_multparm-D-sccor-oldparm differ

diff --git a/source/cluster/wham/src-M/COMMON.CHAIN b/source/cluster/wham/src-M/COMMON.CHAIN
index 5158330..d3f4c54 100644 (file)
--- a/source/cluster/wham/src-M/COMMON.CHAIN
+++ b/source/cluster/wham/src-M/COMMON.CHAIN
@@ -1,9 +1,12 @@
       integer nres,nres0,nsup,nstart_sup,nend_sup,nstart_seq,
-     &tabperm
-      double precision c,cref,dc,xloc,xrot,dc_norm,t,r,prod,rt
+     &tabperm,chain_length
+      double precision c,cref,dc,xloc,xrot,dc_norm,t,r,prod,rt,
+     & chain_rep
       common /chain/ c(3,maxres2+2),dc(3,maxres2),xloc(3,maxres),
      & xrot(3,maxres),dc_norm(3,maxres2),nres,nres0
       common /rotmat/ t(3,3,maxres),r(3,3,maxres),prod(3,3,maxres),
      &                rt(3,3,maxres) 
-      common /refstruct/ cref(3,maxres2+2),nsup,nstart_sup,nstart_seq,
-     &  nend_sup,tabperm(maxperm,maxsym)
+      common /refstruct/ cref(3,maxres2+2,maxperm),
+     &  chain_rep(3,maxres2+2,maxsym), nsup,nstart_sup,
+     &  nstart_seq,
+     &  nend_sup, chain_length,tabperm(maxperm,maxsym)

diff --git a/source/cluster/wham/src-M/COMMON.LOCAL b/source/cluster/wham/src-M/COMMON.LOCAL
index 1d0f3aa..d92ce8e 100644 (file)
--- a/source/cluster/wham/src-M/COMMON.LOCAL
+++ b/source/cluster/wham/src-M/COMMON.LOCAL
@@ -2,35 +2,43 @@
      & sigc0,dsc,dsc_inv,bsc,censc,gaussc,dsc0,vbl,vblinv,vblinv2,
      & vbl_cis,vbl0,vbld_inv
       integer nlob,loc_start,loc_end,ithet_start,ithet_end,
-     & iphi_start,iphi_end
+     & iphi_start,iphi_end,itau_start,itau_end
 C Parameters of the virtual-bond-angle probability distribution
-      common /thetas/ a0thet(ntyp),athet(2,ntyp),bthet(2,ntyp),
-     &  polthet(0:3,ntyp),gthet(3,ntyp),theta0(ntyp),sig0(ntyp),
-     &  sigc0(ntyp)
+      common /thetas/ a0thet(-ntyp:ntyp),athet(2,-ntyp:ntyp,-1:1,-1:1)
+     &  ,bthet(2,-ntyp:ntyp,-1:1,-1:1),
+     &  polthet(0:3,-ntyp:ntyp),gthet(3,-ntyp:ntyp),theta0(-ntyp:ntyp),
+     &sig0(-ntyp:ntyp),  sigc0(-ntyp:ntyp)
 C Parameters of ab initio-derived potential of virtual-bond-angle bending
       integer nthetyp,ntheterm,ntheterm2,ntheterm3,nsingle,ndouble,
-     & ithetyp(ntyp1),nntheterm
-      double precision aa0thet(maxthetyp1,maxthetyp1,maxthetyp1),
-     & aathet(maxtheterm,maxthetyp1,maxthetyp1,maxthetyp1),
-     & bbthet(maxsingle,maxtheterm2,maxthetyp1,maxthetyp1,maxthetyp1),
-     & ccthet(maxsingle,maxtheterm2,maxthetyp1,maxthetyp1,maxthetyp1),
-     & ddthet(maxsingle,maxtheterm2,maxthetyp1,maxthetyp1,maxthetyp1),
-     & eethet(maxsingle,maxtheterm2,maxthetyp1,maxthetyp1,maxthetyp1),
-     & ffthet(maxdouble,maxdouble,maxtheterm3,maxthetyp1,maxthetyp1,
-     &  maxthetyp1),
-     & ggthet(maxdouble,maxdouble,maxtheterm3,maxthetyp1,maxthetyp1,
-     &  maxthetyp1)
+     & ithetyp(-ntyp1:ntyp1),nntheterm
+       double precision aa0thet(-maxthetyp1:maxthetyp1,
+     &-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2),
+     & aathet(maxtheterm,-maxthetyp1:maxthetyp1,
+     &-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2),
+     & bbthet(maxsingle,maxtheterm2,-maxthetyp1:maxthetyp1,
+     &-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2),
+     & ccthet(maxsingle,maxtheterm2,-maxthetyp1:maxthetyp1,
+     &-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2),
+     & ddthet(maxsingle,maxtheterm2,-maxthetyp1:maxthetyp1,
+     &-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2),
+     & eethet(maxsingle,maxtheterm2,-maxthetyp1:maxthetyp1,
+     &-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2),
+     & ffthet(maxdouble,maxdouble,maxtheterm3,-maxthetyp1:maxthetyp1,
+     &-maxthetyp1:maxthetyp1, -maxthetyp1:maxthetyp1,2),
+     & ggthet(maxdouble,maxdouble,maxtheterm3,-maxthetyp1:maxthetyp1,
+     &-maxthetyp1:maxthetyp1,  -maxthetyp1:maxthetyp1,2)
       common /theta_abinitio/aa0thet,aathet,bbthet,ccthet,ddthet,eethet,
      &  ffthet,
      &  ggthet,ithetyp,nthetyp,ntheterm,ntheterm2,ntheterm3,nsingle,
      &  ndouble,nntheterm
 C Parameters of the side-chain probability distribution
       common /sclocal/ dsc(ntyp1),dsc_inv(ntyp1),bsc(maxlob,ntyp),
-     &  censc(3,maxlob,ntyp),gaussc(3,3,maxlob,ntyp),dsc0(ntyp1),
+     &  censc(3,maxlob,-ntyp:ntyp),gaussc(3,3,maxlob,-ntyp:ntyp),
+     &    dsc0(ntyp1),
      &    nlob(ntyp1)
 C Virtual-bond lenghts
       common /peptbond/ vbl,vblinv,vblinv2,vbl_cis,vbl0
       common /indices/ loc_start,loc_end,ithet_start,ithet_end,
-     &                 iphi_start,iphi_end
+     &                 iphi_start,iphi_end,itau_start,itau_end
 C Inverses of the actual virtual bond lengths
       common /invlen/ vbld_inv(maxres2)

diff --git a/source/cluster/wham/src-M/COMMON.NAMES b/source/cluster/wham/src-M/COMMON.NAMES
index d42c725..7c5b6ee 100644 (file)
--- a/source/cluster/wham/src-M/COMMON.NAMES
+++ b/source/cluster/wham/src-M/COMMON.NAMES
@@ -1,4 +1,4 @@
-      common /names/ restyp(ntyp+1),onelet(ntyp+1)
+      common /names/ restyp(-ntyp1:ntyp1),onelet(-ntyp1:ntyp1)
       character*3 restyp
       character*1 onelet
       character*10 ename,wname

diff --git a/source/cluster/wham/src-M/COMMON.SCCOR b/source/cluster/wham/src-M/COMMON.SCCOR
index d3f512a..c38cccb 100644 (file)
--- a/source/cluster/wham/src-M/COMMON.SCCOR
+++ b/source/cluster/wham/src-M/COMMON.SCCOR
@@ -1,6 +1,19 @@
-C Parameters of the SCCOR term
-      double precision v1sccor,v2sccor
-      integer nterm_sccor
-      common/torsionsc/v1sccor(maxterm_sccor,20,20),
-     &    v2sccor(maxterm_sccor,20,20),
-     &    nterm_sccor
+cc Parameters of the SCCOR term
+       double precision v1sccor,v2sccor,vlor1sccor,
+     &                 vlor2sccor,vlor3sccor,gloc_sc,
+     &                 dcostau,dsintau,dtauangle,dcosomicron,
+     &                 domicron,v0sccor
+       integer nterm_sccor,isccortyp,nsccortyp,nlor_sccor
+       common /sccor/ v1sccor(maxterm_sccor,3,-ntyp:ntyp,-ntyp:ntyp),
+     &    v2sccor(maxterm_sccor,3,-ntyp:ntyp,-ntyp:ntyp),
+     &    v0sccor(maxterm_sccor,-ntyp:ntyp,-ntyp:ntyp),
+     &    vlor1sccor(maxterm_sccor,-ntyp:ntyp,-ntyp:ntyp),
+     &    vlor2sccor(maxterm_sccor,-ntyp:ntyp,-ntyp:ntyp),
+     &    vlor3sccor(maxterm_sccor,-ntyp:ntyp,-ntyp:ntyp),
+     &    gloc_sc(3,0:maxres2,10),
+     &    dcostau(3,3,3,maxres2),dsintau(3,3,3,maxres2),
+     &    dtauangle(3,3,3,maxres2),dcosomicron(3,3,3,maxres2),
+     &    domicron(3,3,3,maxres2),
+     &    nterm_sccor(-ntyp:ntyp,-ntyp:ntyp),isccortyp(-ntyp:ntyp),
+     &    nsccortyp,
+     &    nlor_sccor(-ntyp:ntyp,-ntyp:ntyp)

diff --git a/source/cluster/wham/src-M/COMMON.SCROT b/source/cluster/wham/src-M/COMMON.SCROT
index 2da7b8f..a352775 100644 (file)
--- a/source/cluster/wham/src-M/COMMON.SCROT
+++ b/source/cluster/wham/src-M/COMMON.SCROT
@@ -1,3 +1,3 @@
 C Parameters of the SC rotamers (local) term
       double precision sc_parmin
-      common/scrot/sc_parmin(maxsccoef,20)
+      common/scrot/sc_parmin(maxsccoef,ntyp)

diff --git a/source/cluster/wham/src-M/COMMON.TORSION b/source/cluster/wham/src-M/COMMON.TORSION
index 8a12451..4da8585 100644 (file)
--- a/source/cluster/wham/src-M/COMMON.TORSION
+++ b/source/cluster/wham/src-M/COMMON.TORSION
@@ -1,25 +1,35 @@
 C Torsional constants of the rotation about virtual-bond dihedral angles
       double precision v1,v2,vlor1,vlor2,vlor3,v0
       integer itortyp,ntortyp,nterm,nlor,nterm_old
-      common/torsion/v0(maxtor,maxtor),v1(maxterm,maxtor,maxtor),
-     &    v2(maxterm,maxtor,maxtor),vlor1(maxlor,maxtor,maxtor),
+      common/torsion/v0(-maxtor:maxtor,-maxtor:maxtor,2),
+     &    v1(maxterm,-maxtor:maxtor,-maxtor:maxtor,2),
+     &    v2(maxterm,-maxtor:maxtor,-maxtor:maxtor,2),
+     &    vlor1(maxlor,maxtor,maxtor),
      &    vlor2(maxlor,maxtor,maxtor),vlor3(maxlor,maxtor,maxtor),
-     &    itortyp(ntyp),ntortyp,nterm(maxtor,maxtor),nlor(maxtor,maxtor) 
+     &    itortyp(-ntyp:ntyp),ntortyp,
+     &    nterm(-maxtor:maxtor,-maxtor:maxtor,2),
+     &    nlor(-maxtor:maxtor,-maxtor:maxtor,2) 
      &    ,nterm_old
 C 6/23/01 - constants for double torsionals
       double precision v1c,v1s,v2c,v2s
       integer ntermd_1,ntermd_2
-      common /torsiond/ v1c(2,maxtermd_1,maxtor,maxtor,maxtor),
-     &    v1s(2,maxtermd_1,maxtor,maxtor,maxtor),
-     &    v2c(maxtermd_2,maxtermd_2,maxtor,maxtor,maxtor),
-     &    v2s(maxtermd_2,maxtermd_2,maxtor,maxtor,maxtor),
-     &    ntermd_1(maxtor,maxtor,maxtor),ntermd_2(maxtor,maxtor,maxtor)
+      common /torsiond/
+     &v1c(2,maxtermd_1,-maxtor:maxtor,-maxtor:maxtor,-maxtor:maxtor,2),
+     &v1s(2,maxtermd_1,-maxtor:maxtor,-maxtor:maxtor,-maxtor:maxtor,2),
+     &v2c(maxtermd_2,maxtermd_2,-maxtor:maxtor,-maxtor:maxtor,
+     & -maxtor:maxtor,2),
+     &v2s(maxtermd_2,maxtermd_2,-maxtor:maxtor,-maxtor:maxtor,
+     &   -maxtor:maxtor,2),
+     &    ntermd_1(-maxtor:maxtor,-maxtor:maxtor,-maxtor:maxtor,2),
+     &    ntermd_2(-maxtor:maxtor,-maxtor:maxtor,-maxtor:maxtor,2)
 C 9/18/99 - added Fourier coeffficients of the expansion of local energy 
 C           surface
       double precision b1,b2,cc,dd,ee,ctilde,dtilde,b1tilde
       integer nloctyp
-      common/fourier/ b1(2,maxtor),b2(2,maxtor),cc(2,2,maxtor),
-     &    dd(2,2,maxtor),ee(2,2,maxtor),ctilde(2,2,maxtor),
-     &    dtilde(2,2,maxtor),b1tilde(2,maxtor),nloctyp
+      common/fourier/ b1(2,-maxtor:maxtor),b2(2,-maxtor:maxtor),
+     &    cc(2,2,-maxtor:maxtor),
+     &    dd(2,2,-maxtor:maxtor),ee(2,2,-maxtor:maxtor),
+     &    ctilde(2,2,-maxtor:maxtor),
+     &    dtilde(2,2,-maxtor:maxtor),b1tilde(2,-maxtor:maxtor),nloctyp
       double precision b
-      common /fourier1/ b(13,maxtor)
+      common /fourier1/ b(13,0:maxtor)

diff --git a/source/cluster/wham/src-M/COMMON.VAR b/source/cluster/wham/src-M/COMMON.VAR
index ad412d0..326d6ec 100644 (file)
--- a/source/cluster/wham/src-M/COMMON.VAR
+++ b/source/cluster/wham/src-M/COMMON.VAR
@@ -2,14 +2,15 @@ C Store the geometric variables in the following COMMON block.
       integer ntheta,nphi,nside,nvar,ialph,ivar
       double precision theta,phi,alph,omeg,vbld,vbld_ref,
      &  theta_ref,phi_ref,alph_ref,omeg_ref,
-     &  costtab,sinttab,cost2tab,sint2tab,
+     &  costtab,sinttab,cost2tab,sint2tab,tauangle,omicron,
      &          xxtab,yytab,zztab
       common /var/ theta(maxres),phi(maxres),alph(maxres),omeg(maxres),
      &          vbld(2*maxres),
      &          costtab(maxres), sinttab(maxres), cost2tab(maxres),
      &          sint2tab(maxres),xxtab(maxres),yytab(maxres),
      &          zztab(maxres),
-     &          ialph(maxres,2),ivar(4*maxres2),ntheta,nphi,nside,nvar
+     &          ialph(maxres,2),ivar(4*maxres2),ntheta,nphi,nside,nvar,
+     &          omicron(2,maxres),tauangle(3,maxres)
 C Angles from experimental structure
       common /varref/ vbld_ref(maxres),
      &  theta_ref(maxres),phi_ref(maxres),

diff --git a/source/cluster/wham/src-M/DIMENSIONS b/source/cluster/wham/src-M/DIMENSIONS
index e7a002b..68ac673 100644 (file)
--- a/source/cluster/wham/src-M/DIMENSIONS
+++ b/source/cluster/wham/src-M/DIMENSIONS
@@ -30,13 +30,13 @@ C Max. number of contacts per residue
       parameter (maxconts=maxres)
 C Number of AA types (at present only natural AA's will be handled
       integer ntyp,ntyp1
-      parameter (ntyp=20,ntyp1=ntyp+1)
+      parameter (ntyp=24,ntyp1=ntyp+1)
 C Max. number of types of dihedral angles & multiplicity of torsional barriers
       integer maxtor,maxterm,maxlor,maxtermd_1,maxtermd_2
       parameter (maxtor=4,maxterm=10,maxlor=3,maxtermd_1=8,maxtermd_2=8)
 c Max number of torsional terms in SCCOR
       integer maxterm_sccor
-      parameter (maxterm_sccor=3)
+      parameter (maxterm_sccor=6)
 C Max. number of residue types and parameters in expressions for
 C virtual-bond angle bending potentials
       integer maxthetyp,maxthetyp1,maxtheterm,maxtheterm2,maxtheterm3,

diff --git a/source/cluster/wham/src-M/chainbuild.f b/source/cluster/wham/src-M/chainbuild.f
index 5774ba6..1e72ff8 100644 (file)
--- a/source/cluster/wham/src-M/chainbuild.f
+++ b/source/cluster/wham/src-M/chainbuild.f
@@ -208,8 +208,8 @@ C
       include 'COMMON.INTERACT'
       dimension xx(3)
 
-      dsci=dsc(itype(i))
-      dsci_inv=dsc_inv(itype(i))
+      dsci=dsc(iabs(itype(i)))
+      dsci_inv=dsc_inv(iabs(itype(i)))
       alphi=alph(i)
       omegi=omeg(i)
       cosalphi=dcos(alphi)

diff --git a/source/cluster/wham/src-M/contact.f b/source/cluster/wham/src-M/contact.f
index b17f153..6f01564 100644 (file)
--- a/source/cluster/wham/src-M/contact.f
+++ b/source/cluster/wham/src-M/contact.f
@@ -12,9 +12,9 @@
       kkk=3
 c     print *,'nnt=',nnt,' nct=',nct
       do i=nnt+kkk,nct
-        iti=itype(i)
+        iti=iabs(itype(i))
         do j=nnt,i-kkk
-          itj=itype(j)
+          itj=iabs(itype(j))
           if (ipot.ne.4) then
 c           rcomp=sigmaii(iti,itj)+1.0D0
             rcomp=facont*sigmaii(iti,itj)

diff --git a/source/cluster/wham/src-M/energy_p_new.F b/source/cluster/wham/src-M/energy_p_new.F
index 8ad24c3..c588bee 100644 (file)
--- a/source/cluster/wham/src-M/energy_p_new.F
+++ b/source/cluster/wham/src-M/energy_p_new.F
@@ -363,9 +363,9 @@ cd    print *,'Entering ELJ nnt=',nnt,' nct=',nct,' expon=',expon
       evdw=0.0D0
       evdw_t=0.0d0
       do i=iatsc_s,iatsc_e
-        itypi=itype(i)
-        if (itypi.eq.21) cycle
-        itypi1=itype(i+1)
+        itypi=iabs(itype(i))
+        if (itypi.eq.ntyp1) cycle
+        itypi1=iabs(itype(i+1))
         xi=c(1,nres+i)
         yi=c(2,nres+i)
         zi=c(3,nres+i)
@@ -378,8 +378,8 @@ C
 cd        write (iout,*) 'i=',i,' iint=',iint,' istart=',istart(i,iint),
 cd   &                  'iend=',iend(i,iint)
           do j=istart(i,iint),iend(i,iint)
-            itypj=itype(j)
-            if (itypj.eq.21) cycle
+            itypj=iabs(itype(j))
+            if (itypj.eq.ntyp1) cycle
             xj=c(1,nres+j)-xi
             yj=c(2,nres+j)-yi
             zj=c(3,nres+j)-zi
@@ -528,9 +528,9 @@ c     print *,'Entering ELJK nnt=',nnt,' nct=',nct,' expon=',expon
       evdw=0.0D0
       evdw_t=0.0d0
       do i=iatsc_s,iatsc_e
-        itypi=itype(i)
-        if (itypi.eq.21) cycle
-        itypi1=itype(i+1)
+        itypi=iabs(itype(i))
+        if (itypi.eq.ntyp1) cycle
+        itypi1=iabs(itype(i+1))
         xi=c(1,nres+i)
         yi=c(2,nres+i)
         zi=c(3,nres+i)
@@ -539,8 +539,8 @@ C Calculate SC interaction energy.
 C
         do iint=1,nint_gr(i)
           do j=istart(i,iint),iend(i,iint)
-            itypj=itype(j)
-            if (itypj.eq.21) cycle
+            itypj=iabs(itype(j))
+            if (itypj.eq.ntyp1) cycle
             xj=c(1,nres+j)-xi
             yj=c(2,nres+j)-yi
             zj=c(3,nres+j)-zi
@@ -632,9 +632,9 @@ c     else
 c     endif
       ind=0
       do i=iatsc_s,iatsc_e
-        itypi=itype(i)
-        if (itypi.eq.21) cycle
-        itypi1=itype(i+1)
+        itypi=iabs(itype(i))
+        if (itypi.eq.ntyp1) cycle
+        itypi1=iabs(itype(i+1))
         xi=c(1,nres+i)
         yi=c(2,nres+i)
         zi=c(3,nres+i)
@@ -648,8 +648,8 @@ C
         do iint=1,nint_gr(i)
           do j=istart(i,iint),iend(i,iint)
             ind=ind+1
-            itypj=itype(j)
-            if (itypj.eq.21) cycle
+            itypj=iabs(itype(j))
+            if (itypj.eq.ntyp1) cycle
             dscj_inv=vbld_inv(j+nres)
             chi1=chi(itypi,itypj)
             chi2=chi(itypj,itypi)
@@ -761,9 +761,9 @@ c     print *,'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon
 c      if (icall.gt.0) lprn=.true.
       ind=0
       do i=iatsc_s,iatsc_e
-        itypi=itype(i)
-        if (itypi.eq.21) cycle
-        itypi1=itype(i+1)
+        itypi=iabs(itype(i))
+        if (itypi.eq.ntyp1) cycle
+        itypi1=iabs(itype(i+1))
         xi=c(1,nres+i)
         yi=c(2,nres+i)
         zi=c(3,nres+i)
@@ -777,8 +777,8 @@ C
         do iint=1,nint_gr(i)
           do j=istart(i,iint),iend(i,iint)
             ind=ind+1
-            itypj=itype(j)
-            if (itypj.eq.21) cycle
+            itypj=iabs(itype(j))
+            if (itypj.eq.ntyp1) cycle
             dscj_inv=vbld_inv(j+nres)
             sig0ij=sigma(itypi,itypj)
             chi1=chi(itypi,itypj)
@@ -900,9 +900,9 @@ c     print *,'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon
 c      if (icall.gt.0) lprn=.true.
       ind=0
       do i=iatsc_s,iatsc_e
-        itypi=itype(i)
-        if (itypi.eq.21) cycle
-        itypi1=itype(i+1)
+        itypi=iabs(itype(i))
+        if (itypi.eq.ntyp1) cycle
+        itypi1=iabs(itype(i+1))
         xi=c(1,nres+i)
         yi=c(2,nres+i)
         zi=c(3,nres+i)
@@ -916,8 +916,8 @@ C
         do iint=1,nint_gr(i)
           do j=istart(i,iint),iend(i,iint)
             ind=ind+1
-            itypj=itype(j)
-            if (itypj.eq.21) cycle
+            itypj=iabs(itype(j))
+            if (itypj.eq.ntyp1) cycle
             dscj_inv=vbld_inv(j+nres)
             sig0ij=sigma(itypi,itypj)
             r0ij=r0(itypi,itypj)
@@ -1806,7 +1806,7 @@ cd      write (iout,*) 'iatel_s=',iatel_s,' iatel_e=',iatel_e
         gcorr_loc(i)=0.0d0
       enddo
       do i=iatel_s,iatel_e
-        if (itype(i).eq.21 .or. itype(i+1).eq.21) cycle
+        if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) cycle
         if (itel(i).eq.0) goto 1215
         dxi=dc(1,i)
         dyi=dc(2,i)
@@ -1820,7 +1820,7 @@ cd      write (iout,*) 'iatel_s=',iatel_s,' iatel_e=',iatel_e
         num_conti=0
 c        write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i)
         do j=ielstart(i),ielend(i)
-          if (itype(j).eq.21 .or. itype(j+1).eq.21) cycle
+          if (itype(j).eq.ntyp1 .or. itype(j+1).eq.ntyp1) cycle
           if (itel(j).eq.0) goto 1216
           ind=ind+1
           iteli=itel(i)
@@ -2556,7 +2556,7 @@ C Cartesian derivatives
      &      +0.5d0*(pizda(1,1)+pizda(2,2))
         enddo
         endif
-      else if (j.eq.i+3 .and. itype(i+2).ne.21) then
+      else if (j.eq.i+3 .and. itype(i+2).ne.ntyp1) then
 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
 C
 C               Fourth-order contributions
@@ -2757,7 +2757,7 @@ cd    print '(a)','Enter ESCP'
 c      write (iout,*) 'iatscp_s=',iatscp_s,' iatscp_e=',iatscp_e,
 c     &  ' scal14',scal14
       do i=iatscp_s,iatscp_e
-        if (itype(i).eq.21 .or. itype(i+1).eq.21) cycle
+        if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) cycle
         iteli=itel(i)
 c        write (iout,*) "i",i," iteli",iteli," nscp_gr",nscp_gr(i),
 c     &   " iscp",(iscpstart(i,j),iscpend(i,j),j=1,nscp_gr(i))
@@ -2769,8 +2769,8 @@ c     &   " iscp",(iscpstart(i,j),iscpend(i,j),j=1,nscp_gr(i))
         do iint=1,nscp_gr(i)
 
         do j=iscpstart(i,iint),iscpend(i,iint)
-          itypj=itype(j)
-          if (itypj.eq.21) cycle
+          itypj=iabs(itype(j))
+          if (itypj.eq.ntyp1) cycle
 C Uncomment following three lines for SC-p interactions
 c         xj=c(1,nres+j)-xi
 c         yj=c(2,nres+j)-yi
@@ -2880,7 +2880,8 @@ C iii and jjj point to the residues for which the distance is assigned.
         endif
 C 24/11/03 AL: SS bridges handled separately because of introducing a specific
 C    distance and angle dependent SS bond potential.
-        if (ii.gt.nres .and. itype(iii).eq.1 .and. itype(jjj).eq.1) then
+        if (ii.gt.nres .and. iabs(itype(iii)).eq.1 .and.
+     &  iabs(itype(jjj)).eq.1) then
           call ssbond_ene(iii,jjj,eij)
           ehpb=ehpb+2*eij
         else
@@ -2940,7 +2941,7 @@ C
       include 'COMMON.VAR'
       include 'COMMON.IOUNITS'
       double precision erij(3),dcosom1(3),dcosom2(3),gg(3)
-      itypi=itype(i)
+      itypi=iabs(itype(i))
       xi=c(1,nres+i)
       yi=c(2,nres+i)
       zi=c(3,nres+i)
@@ -2948,7 +2949,7 @@ C
       dyi=dc_norm(2,nres+i)
       dzi=dc_norm(3,nres+i)
       dsci_inv=dsc_inv(itypi)
-      itypj=itype(j)
+      itypj=iabs(itype(j))
       dscj_inv=dsc_inv(itypj)
       xj=c(1,nres+j)-xi
       yj=c(2,nres+j)-yi
@@ -3026,8 +3027,9 @@ c
       logical energy_dec /.false./
       double precision u(3),ud(3)
       estr=0.0d0
+      estr1=0.0d0
       do i=nnt+1,nct
-        if (itype(i-1).eq.21 .or. itype(i).eq.21) then
+        if (itype(i-1).eq.ntyp1 .or. itype(i).eq.ntyp1) then
           estr1=estr1+gnmr1(vbld(i),-1.0d0,distchainmax)
           do j=1,3
           gradb(j,i-1)=gnmr1prim(vbld(i),-1.0d0,distchainmax)
@@ -3045,13 +3047,13 @@ c          write (iout,*) i,vbld(i),vbldp0,diff,AKP*diff*diff
         endif
 
       enddo
-      estr=0.5d0*AKP*estr
+      estr=0.5d0*AKP*estr+estr1
 c
 c 09/18/07 AL: multimodal bond potential based on AM1 CA-SC PMF's included
 c
       do i=nnt,nct
-        iti=itype(i)
-        if (iti.ne.10 .and. iti.ne.21) then
+        iti=iabs(itype(i))
+        if (iti.ne.10 .and. iti.ne.ntyp1) then
           nbi=nbondterm(iti)
           if (nbi.eq.1) then
             diff=vbld(i+nres)-vbldsc0(1,iti)
@@ -3127,11 +3129,23 @@ c      write (iout,*) "nres",nres
 c     write (*,'(a,i2)') 'EBEND ICG=',icg
 c      write (iout,*) ithet_start,ithet_end
       do i=ithet_start,ithet_end
-        if (itype(i-1).eq.21) cycle
+        if (itype(i-1).eq.ntyp1) cycle
 C Zero the energy function and its derivative at 0 or pi.
         call splinthet(theta(i),0.5d0*delta,ss,ssd)
         it=itype(i-1)
-        if (i.gt.3 .and. itype(i-2).ne.21) then
+        ichir1=isign(1,itype(i-2))
+        ichir2=isign(1,itype(i))
+         if (itype(i-2).eq.10) ichir1=isign(1,itype(i-1))
+         if (itype(i).eq.10) ichir2=isign(1,itype(i-1))
+         if (itype(i-1).eq.10) then
+          itype1=isign(10,itype(i-2))
+          ichir11=isign(1,itype(i-2))
+          ichir12=isign(1,itype(i-2))
+          itype2=isign(10,itype(i))
+          ichir21=isign(1,itype(i))
+          ichir22=isign(1,itype(i))
+         endif
+        if (i.gt.3 .and. itype(i-2).ne.ntyp1) then
 #ifdef OSF
           phii=phi(i)
           icrc=0
@@ -3146,7 +3160,7 @@ C Zero the energy function and its derivative at 0 or pi.
           y(1)=0.0D0
           y(2)=0.0D0
         endif
-        if (i.lt.nres .and. itype(i).ne.21) then
+        if (i.lt.nres .and. itype(i).ne.ntyp1) then
 #ifdef OSF
           phii1=phi(i+1)
           icrc=0
@@ -3168,8 +3182,12 @@ C dependent on the adjacent virtual-bond-valence angles (gamma1 & gamma2).
 C In following comments this theta will be referred to as t_c.
         thet_pred_mean=0.0d0
         do k=1,2
-          athetk=athet(k,it)
-          bthetk=bthet(k,it)
+            athetk=athet(k,it,ichir1,ichir2)
+            bthetk=bthet(k,it,ichir1,ichir2)
+          if (it.eq.10) then
+             athetk=athet(k,itype1,ichir11,ichir12)
+             bthetk=bthet(k,itype2,ichir21,ichir22)
+          endif
           thet_pred_mean=thet_pred_mean+athetk*y(k)+bthetk*z(k)
         enddo
 c        write (iout,*) "thet_pred_mean",thet_pred_mean
@@ -3177,8 +3195,16 @@ c        write (iout,*) "thet_pred_mean",thet_pred_mean
         thet_pred_mean=thet_pred_mean*ss+a0thet(it)
 c        write (iout,*) "thet_pred_mean",thet_pred_mean
 C Derivatives of the "mean" values in gamma1 and gamma2.
-        dthetg1=(-athet(1,it)*y(2)+athet(2,it)*y(1))*ss
-        dthetg2=(-bthet(1,it)*z(2)+bthet(2,it)*z(1))*ss
+        dthetg1=(-athet(1,it,ichir1,ichir2)*y(2)
+     &+athet(2,it,ichir1,ichir2)*y(1))*ss
+         dthetg2=(-bthet(1,it,ichir1,ichir2)*z(2)
+     &          +bthet(2,it,ichir1,ichir2)*z(1))*ss
+         if (it.eq.10) then
+      dthetg1=(-athet(1,itype1,ichir11,ichir12)*y(2)
+     &+athet(2,itype1,ichir11,ichir12)*y(1))*ss
+        dthetg2=(-bthet(1,itype2,ichir21,ichir22)*z(2)
+     &         +bthet(2,itype2,ichir21,ichir22)*z(1))*ss
+         endif
         if (theta(i).gt.pi-delta) then
           call theteng(pi-delta,thet_pred_mean,theta0(it),f0,fprim0,
      &         E_tc0)
@@ -3349,24 +3375,27 @@ C
       etheta=0.0D0
 c      write (iout,*) "ithetyp",(ithetyp(i),i=1,ntyp1)
       do i=ithet_start,ithet_end
-        if (itype(i-1).eq.21) cycle
+        if (itype(i-1).eq.ntyp1) cycle
+        if (iabs(itype(i+1)).eq.20) iblock=2
+        if (iabs(itype(i+1)).ne.20) iblock=1
         dethetai=0.0d0
         dephii=0.0d0
         dephii1=0.0d0
         theti2=0.5d0*theta(i)
-        ityp2=ithetyp(itype(i-1))
+CC Ta zmina jest niewlasciwa
+        ityp2=ithetyp((itype(i-1)))
         do k=1,nntheterm
           coskt(k)=dcos(k*theti2)
           sinkt(k)=dsin(k*theti2)
         enddo
-        if (i.gt.3 .and. itype(i-2).ne.21) then
+        if (i.gt.3 .and. itype(i-2).ne.ntyp1) then
 #ifdef OSF
           phii=phi(i)
           if (phii.ne.phii) phii=150.0
 #else
           phii=phi(i)
 #endif
-          ityp1=ithetyp(itype(i-2))
+          ityp1=ithetyp((itype(i-2)))
           do k=1,nsingle
             cosph1(k)=dcos(k*phii)
             sinph1(k)=dsin(k*phii)
@@ -3379,7 +3408,7 @@ c      write (iout,*) "ithetyp",(ithetyp(i),i=1,ntyp1)
             sinph1(k)=0.0d0
           enddo 
         endif
-        if (i.lt.nres .and. itype(i).ne.21) then
+        if (i.lt.nres .and. itype(i).ne.ntyp1) then
 #ifdef OSF
           phii1=phi(i+1)
           if (phii1.ne.phii1) phii1=150.0
@@ -3387,7 +3416,7 @@ c      write (iout,*) "ithetyp",(ithetyp(i),i=1,ntyp1)
 #else
           phii1=phi(i+1)
 #endif
-          ityp3=ithetyp(itype(i))
+          ityp3=ithetyp((itype(i)))
           do k=1,nsingle
             cosph2(k)=dcos(k*phii1)
             sinph2(k)=dsin(k*phii1)
@@ -3403,7 +3432,7 @@ c      write (iout,*) "ithetyp",(ithetyp(i),i=1,ntyp1)
 c        write (iout,*) "i",i," ityp1",itype(i-2),ityp1,
 c     &   " ityp2",itype(i-1),ityp2," ityp3",itype(i),ityp3
 c        call flush(iout)
-        ethetai=aa0thet(ityp1,ityp2,ityp3)
+        ethetai=aa0thet(ityp1,ityp2,ityp3,iblock)
         do k=1,ndouble
           do l=1,k-1
             ccl=cosph1(l)*cosph2(k-l)
@@ -3425,11 +3454,12 @@ c        call flush(iout)
         enddo
         endif
         do k=1,ntheterm
-          ethetai=ethetai+aathet(k,ityp1,ityp2,ityp3)*sinkt(k)
-          dethetai=dethetai+0.5d0*k*aathet(k,ityp1,ityp2,ityp3)
+          ethetai=ethetai+aathet(k,ityp1,ityp2,ityp3,iblock)*sinkt(k)
+          dethetai=dethetai+0.5d0*k*aathet(k,ityp1,ityp2,ityp3,iblock)
      &      *coskt(k)
           if (lprn)
-     &    write (iout,*) "k",k," aathet",aathet(k,ityp1,ityp2,ityp3),
+     &    write (iout,*) "k",k," aathet",
+     &    aathet(k,ityp1,ityp2,ityp3,iblock),
      &     " ethetai",ethetai
         enddo
         if (lprn) then
@@ -3448,24 +3478,24 @@ c        call flush(iout)
         endif
         do m=1,ntheterm2
           do k=1,nsingle
-            aux=bbthet(k,m,ityp1,ityp2,ityp3)*cosph1(k)
-     &         +ccthet(k,m,ityp1,ityp2,ityp3)*sinph1(k)
-     &         +ddthet(k,m,ityp1,ityp2,ityp3)*cosph2(k)
-     &         +eethet(k,m,ityp1,ityp2,ityp3)*sinph2(k)
+            aux=bbthet(k,m,ityp1,ityp2,ityp3,iblock)*cosph1(k)
+     &         +ccthet(k,m,ityp1,ityp2,ityp3,iblock)*sinph1(k)
+     &         +ddthet(k,m,ityp1,ityp2,ityp3,iblock)*cosph2(k)
+     &         +eethet(k,m,ityp1,ityp2,ityp3,iblock)*sinph2(k)
             ethetai=ethetai+sinkt(m)*aux
             dethetai=dethetai+0.5d0*m*aux*coskt(m)
             dephii=dephii+k*sinkt(m)*(
-     &          ccthet(k,m,ityp1,ityp2,ityp3)*cosph1(k)-
-     &          bbthet(k,m,ityp1,ityp2,ityp3)*sinph1(k))
+     &          ccthet(k,m,ityp1,ityp2,ityp3,iblock)*cosph1(k)-
+     &          bbthet(k,m,ityp1,ityp2,ityp3,iblock)*sinph1(k))
             dephii1=dephii1+k*sinkt(m)*(
-     &          eethet(k,m,ityp1,ityp2,ityp3)*cosph2(k)-
-     &          ddthet(k,m,ityp1,ityp2,ityp3)*sinph2(k))
+     &          eethet(k,m,ityp1,ityp2,ityp3,iblock)*cosph2(k)-
+     &          ddthet(k,m,ityp1,ityp2,ityp3,iblock)*sinph2(k))
             if (lprn)
      &      write (iout,*) "m",m," k",k," bbthet",
-     &         bbthet(k,m,ityp1,ityp2,ityp3)," ccthet",
-     &         ccthet(k,m,ityp1,ityp2,ityp3)," ddthet",
-     &         ddthet(k,m,ityp1,ityp2,ityp3)," eethet",
-     &         eethet(k,m,ityp1,ityp2,ityp3)," ethetai",ethetai
+     &         bbthet(k,m,ityp1,ityp2,ityp3,iblock)," ccthet",
+     &         ccthet(k,m,ityp1,ityp2,ityp3,iblock)," ddthet",
+     &         ddthet(k,m,ityp1,ityp2,ityp3,iblock)," eethet",
+     &         eethet(k,m,ityp1,ityp2,ityp3,iblock)," ethetai",ethetai
           enddo
         enddo
         if (lprn)
@@ -3473,28 +3503,29 @@ c        call flush(iout)
         do m=1,ntheterm3
           do k=2,ndouble
             do l=1,k-1
-              aux=ffthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)+
-     &            ffthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l)+
-     &            ggthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)+
-     &            ggthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)
+              aux=ffthet(l,k,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(l,k)+
+     &            ffthet(k,l,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(k,l)+
+     &            ggthet(l,k,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(l,k)+
+     &            ggthet(k,l,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(k,l)
               ethetai=ethetai+sinkt(m)*aux
               dethetai=dethetai+0.5d0*m*coskt(m)*aux
               dephii=dephii+l*sinkt(m)*(
-     &           -ffthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)-
-     &            ffthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)+
-     &            ggthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)+
-     &            ggthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l))
+     &           -ffthet(l,k,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(l,k)-
+     &            ffthet(k,l,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(k,l)+
+     &            ggthet(l,k,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(l,k)+
+     &            ggthet(k,l,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(k,l))
               dephii1=dephii1+(k-l)*sinkt(m)*(
-     &           -ffthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)+
-     &            ffthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)+
-     &            ggthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)-
-     &            ggthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l))
+     &           -ffthet(l,k,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(l,k)+
+     &            ffthet(k,l,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(k,l)+
+     &            ggthet(l,k,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(l,k)-
+     &            ggthet(k,l,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(k,l))
               if (lprn) then
               write (iout,*) "m",m," k",k," l",l," ffthet",
-     &            ffthet(l,k,m,ityp1,ityp2,ityp3),
-     &            ffthet(k,l,m,ityp1,ityp2,ityp3)," ggthet",
-     &            ggthet(l,k,m,ityp1,ityp2,ityp3),
-     &            ggthet(k,l,m,ityp1,ityp2,ityp3)," ethetai",ethetai
+     &            ffthet(l,k,m,ityp1,ityp2,ityp3,iblock),
+     &            ffthet(k,l,m,ityp1,ityp2,ityp3,iblock)," ggthet",
+     &            ggthet(l,k,m,ityp1,ityp2,ityp3,iblock),
+     &            ggthet(k,l,m,ityp1,ityp2,ityp3,iblock),
+     &            " ethetai",ethetai
               write (iout,*) cosph1ph2(l,k)*sinkt(m),
      &            cosph1ph2(k,l)*sinkt(m),
      &            sinph1ph2(l,k)*sinkt(m),sinph1ph2(k,l)*sinkt(m)
@@ -3540,9 +3571,9 @@ C ALPHA and OMEGA.
 c     write (iout,'(a)') 'ESC'
       do i=loc_start,loc_end
         it=itype(i)
-        if (it.eq.21) cycle
+        if (it.eq.ntyp1) cycle
         if (it.eq.10) goto 1
-        nlobit=nlob(it)
+        nlobit=nlob(iabs(it))
 c       print *,'i=',i,' it=',it,' nlobit=',nlobit
 c       write (iout,*) 'i=',i,' ssa=',ssa,' ssad=',ssad
         theti=theta(i+1)-pipol
@@ -3697,7 +3728,7 @@ C Compute the contribution to SC energy and derivatives
         do iii=-1,1
 
           do j=1,nlobit
-            expfac=dexp(bsc(j,it)-0.5D0*contr(j,iii)+emin)
+            expfac=dexp(bsc(j,iabs(it))-0.5D0*contr(j,iii)+emin)
 cd          print *,'j=',j,' expfac=',expfac
             escloc_i=escloc_i+expfac
             do k=1,3
@@ -3778,7 +3809,7 @@ C Compute the contribution to SC energy and derivatives
 
       dersc12=0.0d0
       do j=1,nlobit
-        expfac=dexp(bsc(j,it)-0.5D0*contr(j)+emin)
+        expfac=dexp(bsc(j,iabs(it))-0.5D0*contr(j)+emin)
         escloc_i=escloc_i+expfac
         do k=1,2
           dersc(k)=dersc(k)+Ax(k,j)*expfac
@@ -3833,7 +3864,7 @@ C
       delta=0.02d0*pi
       escloc=0.0D0
       do i=loc_start,loc_end
-        if (itype(i).eq.21) cycle
+        if (itype(i).eq.ntyp1) cycle
         costtab(i+1) =dcos(theta(i+1))
         sinttab(i+1) =dsqrt(1-costtab(i+1)*costtab(i+1))
         cost2tab(i+1)=dsqrt(0.5d0*(1.0d0+costtab(i+1)))
@@ -3842,7 +3873,7 @@ C
         cosfac=dsqrt(cosfac2)
         sinfac2=0.5d0/(1.0d0-costtab(i+1))
         sinfac=dsqrt(sinfac2)
-        it=itype(i)
+        it=iabs(itype(i))
         if (it.eq.10) goto 1
 c
 C  Compute the axes of tghe local cartesian coordinates system; store in
@@ -3860,7 +3891,7 @@ C     &   dc_norm(3,i+nres)
           y_prime(j) = (dc_norm(j,i) + dc_norm(j,i-1))*sinfac
         enddo
         do j = 1,3
-          z_prime(j) = -uz(j,i-1)
+          z_prime(j) = -uz(j,i-1)*dsign(1.0d0,dfloat(itype(i)))
         enddo     
 c       write (2,*) "i",i
 c       write (2,*) "x_prime",(x_prime(j),j=1,3)
@@ -3892,7 +3923,7 @@ C
 C Compute the energy of the ith side cbain
 C
 c        write (2,*) "xx",xx," yy",yy," zz",zz
-        it=itype(i)
+        it=iabs(itype(i))
         do j = 1,65
           x(j) = sc_parmin(j,it) 
         enddo
@@ -4071,8 +4102,10 @@ c     &   (dC_norm(j,i-1),j=1,3)," vbld_inv",vbld_inv(i+1),vbld_inv(i)
          dZZ_Ci1(k)=0.0d0
          dZZ_Ci(k)=0.0d0
          do j=1,3
-           dZZ_Ci(k)=dZZ_Ci(k)-uzgrad(j,k,2,i-1)*dC_norm(j,i+nres)
-           dZZ_Ci1(k)=dZZ_Ci1(k)-uzgrad(j,k,1,i-1)*dC_norm(j,i+nres)
+           dZZ_Ci(k)=dZZ_Ci(k)-uzgrad(j,k,2,i-1)
+     &      *dsign(1.0d0,dfloat(itype(i)))*dC_norm(j,i+nres)
+           dZZ_Ci1(k)=dZZ_Ci1(k)-uzgrad(j,k,1,i-1)
+     & *dsign(1.0d0,dfloat(itype(i)))*dC_norm(j,i+nres)
          enddo
           
          dXX_XYZ(k)=vbld_inv(i+nres)*(x_prime(k)-xx*dC_norm(k,i+nres))
@@ -4224,8 +4257,8 @@ C Set lprn=.true. for debugging
 c      lprn=.true.
       etors=0.0D0
       do i=iphi_start,iphi_end
-        if (itype(i-2).eq.21 .or. itype(i-1).eq.21
-     &      .or. itype(i).eq.21) cycle
+        if (itype(i-2).eq.ntyp1 .or. itype(i-1).eq.ntyp1
+     &      .or. itype(i).eq.ntyp1) cycle
        itori=itortyp(itype(i-2))
        itori1=itortyp(itype(i-1))
         phii=phi(i)
@@ -4309,17 +4342,22 @@ C Set lprn=.true. for debugging
 c      lprn=.true.
       etors=0.0D0
       do i=iphi_start,iphi_end
-        if (itype(i-2).eq.21 .or. itype(i-1).eq.21
-     &       .or. itype(i).eq.21) cycle
+        if (itype(i-2).eq.ntyp1 .or. itype(i-1).eq.ntyp1
+     &       .or. itype(i).eq.ntyp1) cycle
         if (itel(i-2).eq.0 .or. itel(i-1).eq.0) goto 1215
+         if (iabs(itype(i)).eq.20) then
+         iblock=2
+         else
+         iblock=1
+         endif
         itori=itortyp(itype(i-2))
         itori1=itortyp(itype(i-1))
         phii=phi(i)
         gloci=0.0D0
 C Regular cosine and sine terms
-        do j=1,nterm(itori,itori1)
-          v1ij=v1(j,itori,itori1)
-          v2ij=v2(j,itori,itori1)
+        do j=1,nterm(itori,itori1,iblock)
+          v1ij=v1(j,itori,itori1,iblock)
+          v2ij=v2(j,itori,itori1,iblock)
           cosphi=dcos(j*phii)
           sinphi=dsin(j*phii)
           etors=etors+v1ij*cosphi+v2ij*sinphi
@@ -4332,7 +4370,7 @@ C          [v2 cos(phi/2)+v3 sin(phi/2)]^2 + 1
 C
         cosphi=dcos(0.5d0*phii)
         sinphi=dsin(0.5d0*phii)
-        do j=1,nlor(itori,itori1)
+        do j=1,nlor(itori,itori1,iblock)
           vl1ij=vlor1(j,itori,itori1)
           vl2ij=vlor2(j,itori,itori1)
           vl3ij=vlor3(j,itori,itori1)
@@ -4343,11 +4381,11 @@ C
           gloci=gloci+vl1ij*(vl3ij*cosphi-vl2ij*sinphi)*pom
         enddo
 C Subtract the constant term
-        etors=etors-v0(itori,itori1)
+        etors=etors-v0(itori,itori1,iblock)
         if (lprn)
      &  write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
      &  restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
-     &  (v1(j,itori,itori1),j=1,6),(v2(j,itori,itori1),j=1,6)
+     &  (v1(j,itori,itori1,1),j=1,6),(v2(j,itori,itori1,1),j=1,6)
         gloc(i-3,icg)=gloc(i-3,icg)+wtor*fact*gloci
 c       write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg)
  1215   continue
@@ -4403,8 +4441,8 @@ C Set lprn=.true. for debugging
 c     lprn=.true.
       etors_d=0.0D0
       do i=iphi_start,iphi_end-1
-        if (itype(i-2).eq.21 .or. itype(i-1).eq.21
-     &      .or. itype(i).eq.21 .or. itype(i+1).eq.21) cycle
+        if (itype(i-2).eq.ntyp1 .or. itype(i-1).eq.ntyp1
+     &      .or. itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) cycle
         if (itel(i-2).eq.0 .or. itel(i-1).eq.0 .or. itel(i).eq.0) 
      &     goto 1215
         itori=itortyp(itype(i-2))
@@ -4414,12 +4452,14 @@ c     lprn=.true.
         phii1=phi(i+1)
         gloci1=0.0D0
         gloci2=0.0D0
+        iblock=1
+        if (iabs(itype(i+1)).eq.20) iblock=2
 C Regular cosine and sine terms
-        do j=1,ntermd_1(itori,itori1,itori2)
-          v1cij=v1c(1,j,itori,itori1,itori2)
-          v1sij=v1s(1,j,itori,itori1,itori2)
-          v2cij=v1c(2,j,itori,itori1,itori2)
-          v2sij=v1s(2,j,itori,itori1,itori2)
+       do j=1,ntermd_1(itori,itori1,itori2,iblock)
+          v1cij=v1c(1,j,itori,itori1,itori2,iblock)
+          v1sij=v1s(1,j,itori,itori1,itori2,iblock)
+          v2cij=v1c(2,j,itori,itori1,itori2,iblock)
+          v2sij=v1s(2,j,itori,itori1,itori2,iblock)
           cosphi1=dcos(j*phii)
           sinphi1=dsin(j*phii)
           cosphi2=dcos(j*phii1)
@@ -4429,12 +4469,12 @@ C Regular cosine and sine terms
           gloci1=gloci1+j*(v1sij*cosphi1-v1cij*sinphi1)
           gloci2=gloci2+j*(v2sij*cosphi2-v2cij*sinphi2)
         enddo
-        do k=2,ntermd_2(itori,itori1,itori2)
+        do k=2,ntermd_2(itori,itori1,itori2,iblock)
           do l=1,k-1
-            v1cdij = v2c(k,l,itori,itori1,itori2)
-            v2cdij = v2c(l,k,itori,itori1,itori2)
-            v1sdij = v2s(k,l,itori,itori1,itori2)
-            v2sdij = v2s(l,k,itori,itori1,itori2)
+            v1cdij = v2c(k,l,itori,itori1,itori2,iblock)
+            v2cdij = v2c(l,k,itori,itori1,itori2,iblock)
+            v1sdij = v2s(k,l,itori,itori1,itori2,iblock)
+            v2sdij = v2s(l,k,itori,itori1,itori2,iblock)
             cosphi1p2=dcos(l*phii+(k-l)*phii1)
             cosphi1m2=dcos(l*phii-(k-l)*phii1)
             sinphi1p2=dsin(l*phii+(k-l)*phii1)
@@ -4483,26 +4523,48 @@ C Set lprn=.true. for debugging
 c      lprn=.true.
 c      write (iout,*) "EBACK_SC_COR",iphi_start,iphi_end,nterm_sccor
       esccor=0.0D0
-      do i=iphi_start,iphi_end
-        if (itype(i-2).eq.21 .or. itype(i-1).eq.21) cycle
+      do i=itau_start,itau_end
+        if (itype(i-2).eq.ntyp1 .or. itype(i-1).eq.ntyp1) cycle
         esccor_ii=0.0D0
-        itori=itype(i-2)
-        itori1=itype(i-1)
+        isccori=isccortyp(itype(i-2))
+        isccori1=isccortyp(itype(i-1))
         phii=phi(i)
+        do intertyp=1,3 !intertyp
+cc Added 09 May 2012 (Adasko)
+cc  Intertyp means interaction type of backbone mainchain correlation: 
+c   1 = SC...Ca...Ca...Ca
+c   2 = Ca...Ca...Ca...SC
+c   3 = SC...Ca...Ca...SCi
         gloci=0.0D0
-        do j=1,nterm_sccor
-          v1ij=v1sccor(j,itori,itori1)
-          v2ij=v2sccor(j,itori,itori1)
-          cosphi=dcos(j*phii)
-          sinphi=dsin(j*phii)
-          esccor=esccor+v1ij*cosphi+v2ij*sinphi
-          gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
-        enddo
+        if (((intertyp.eq.3).and.((itype(i-2).eq.10).or.
+     &      (itype(i-1).eq.10).or.(itype(i-2).eq.ntyp1).or.
+     &      (itype(i-1).eq.ntyp1)))
+     &    .or. ((intertyp.eq.1).and.((itype(i-2).eq.10)
+     &     .or.(itype(i-2).eq.ntyp1).or.(itype(i-1).eq.ntyp1)
+     &     .or.(itype(i).eq.ntyp1)))
+     &    .or.((intertyp.eq.2).and.((itype(i-1).eq.10).or.
+     &      (itype(i-1).eq.ntyp1).or.(itype(i-2).eq.ntyp1).or.
+     &      (itype(i-3).eq.ntyp1)))) cycle
+        if ((intertyp.eq.2).and.(i.eq.4).and.(itype(1).eq.ntyp1)) cycle
+        if ((intertyp.eq.1).and.(i.eq.nres).and.(itype(nres).eq.ntyp1))
+     & cycle
+       do j=1,nterm_sccor(isccori,isccori1)
+          v1ij=v1sccor(j,intertyp,isccori,isccori1)
+          v2ij=v2sccor(j,intertyp,isccori,isccori1)
+          cosphi=dcos(j*tauangle(intertyp,i))
+          sinphi=dsin(j*tauangle(intertyp,i))
+           esccor=esccor+v1ij*cosphi+v2ij*sinphi
+c           gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
+         enddo
+c      write (iout,*) "EBACK_SC_COR",i,esccor,intertyp
+c      gloc_sc(intertyp,i-3)=gloc_sc(intertyp,i-3)+wsccor*gloci
         if (lprn)
      &  write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
      &  restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
-     &  (v1sccor(j,itori,itori1),j=1,6),(v2sccor(j,itori,itori1),j=1,6)
+     &  (v1sccor(j,1,itori,itori1),j=1,6),
+     &  (v2sccor(j,1,itori,itori1),j=1,6)
         gsccor_loc(i-3)=gloci
+       enddo !intertyp
       enddo
       return
       end

diff --git a/source/cluster/wham/src-M/geomout.F b/source/cluster/wham/src-M/geomout.F
index 5a61305..4ef656f 100644 (file)
--- a/source/cluster/wham/src-M/geomout.F
+++ b/source/cluster/wham/src-M/geomout.F
@@ -19,7 +19,7 @@
       ires=0
       do i=nnt,nct
         iti=itype(i)
-        if (iti.eq.21) then
+        if (iti.eq.ntyp1) then
           ichain=ichain+1
           ires=0
           write (ipdb,'(a)') 'TER'
@@ -38,12 +38,12 @@
       enddo
       write (ipdb,'(a)') 'TER'
       do i=nnt,nct-1
-        if (itype(i).eq.21) cycle
-        if (itype(i).eq.10 .and. itype(i+1).ne.21) then
+        if (itype(i).eq.ntyp1) cycle
+        if (itype(i).eq.10 .and. itype(i+1).ne.ntyp1) then
           write (ipdb,30) ica(i),ica(i+1)
-        else if (itype(i).ne.10 .and. itype(i+1).ne.21) then
+        else if (itype(i).ne.10 .and. itype(i+1).ne.ntyp1) then
           write (ipdb,30) ica(i),ica(i+1),ica(i)+1
-        else if (itype(i).ne.10 .and. itype(i+1).eq.21) then
+        else if (itype(i).ne.10 .and. itype(i+1).eq.ntyp1) then
           write (ipdb,30) ica(i),ica(i)+1
         endif
       enddo

diff --git a/source/cluster/wham/src-M/include_unres/COMMON.INTERACT b/source/cluster/wham/src-M/include_unres/COMMON.INTERACT
index d4a58b5..650af0d 100644 (file)
--- a/source/cluster/wham/src-M/include_unres/COMMON.INTERACT
+++ b/source/cluster/wham/src-M/include_unres/COMMON.INTERACT
@@ -17,7 +17,7 @@ C 12/1/95 Array EPS included in the COMMON block.
      & rs0(ntyp,ntyp),chi(ntyp,ntyp),chip(ntyp),chip0(ntyp),alp(ntyp),
      & sigma0(ntyp),sigii(ntyp),rr0(ntyp),r0(ntyp,ntyp),r0e(ntyp,ntyp),
      & r0d(ntyp,2),rpp(2,2),epp(2,2),elpp6(2,2),elpp3(2,2),
-     & eps_scp(20,2),rscp(20,2),eps_orig(ntyp,ntyp)
+     & eps_scp(ntyp,2),rscp(ntyp,2),eps_orig(ntyp,ntyp)
 c 12/5/03 modified 09/18/03 Bond stretching parameters.
       double precision vbldp0,vbldsc0,akp,aksc,abond0,distchainmax
       integer nbondterm

diff --git a/source/cluster/wham/src-M/include_unres/COMMON.LOCAL b/source/cluster/wham/src-M/include_unres/COMMON.LOCAL
index 1d0f3aa..138a0b9 100644 (file)
--- a/source/cluster/wham/src-M/include_unres/COMMON.LOCAL
+++ b/source/cluster/wham/src-M/include_unres/COMMON.LOCAL
@@ -4,23 +4,34 @@
       integer nlob,loc_start,loc_end,ithet_start,ithet_end,
      & iphi_start,iphi_end
 C Parameters of the virtual-bond-angle probability distribution
-      common /thetas/ a0thet(ntyp),athet(2,ntyp),bthet(2,ntyp),
-     &  polthet(0:3,ntyp),gthet(3,ntyp),theta0(ntyp),sig0(ntyp),
-     &  sigc0(ntyp)
+      common /thetas/ a0thet(-ntyp:ntyp),athet(2,-ntyp:ntyp),
+     &  bthet(2,-ntyp:ntyp),
+     &  polthet(0:3,-ntyp:ntyp),gthet(3,-ntyp:ntyp),theta0(-ntyp:ntyp),
+     &  sig0(-ntyp:ntyp),
+     &  sigc0(-ntyp:ntyp)
 C Parameters of ab initio-derived potential of virtual-bond-angle bending
       integer nthetyp,ntheterm,ntheterm2,ntheterm3,nsingle,ndouble,
-     & ithetyp(ntyp1),nntheterm
-      double precision aa0thet(maxthetyp1,maxthetyp1,maxthetyp1),
-     & aathet(maxtheterm,maxthetyp1,maxthetyp1,maxthetyp1),
-     & bbthet(maxsingle,maxtheterm2,maxthetyp1,maxthetyp1,maxthetyp1),
-     & ccthet(maxsingle,maxtheterm2,maxthetyp1,maxthetyp1,maxthetyp1),
-     & ddthet(maxsingle,maxtheterm2,maxthetyp1,maxthetyp1,maxthetyp1),
-     & eethet(maxsingle,maxtheterm2,maxthetyp1,maxthetyp1,maxthetyp1),
-     & ffthet(maxdouble,maxdouble,maxtheterm3,maxthetyp1,maxthetyp1,
-     &  maxthetyp1),
-     & ggthet(maxdouble,maxdouble,maxtheterm3,maxthetyp1,maxthetyp1,
-     &  maxthetyp1)
-      common /theta_abinitio/aa0thet,aathet,bbthet,ccthet,ddthet,eethet,
+     & ithetyp(-ntyp:ntyp1),nntheterm
+C Parameters of ab initio-derived potential of virtual-bond-angle bending
+      integer nthetyp,ntheterm,ntheterm2,ntheterm3,nsingle,ndouble,
+     & ithetyp(-ntyp1:ntyp1),nntheterm
+      double precision aa0thet(-maxthetyp1:maxthetyp1,
+     &-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2),
+     & aathet(maxtheterm,-maxthetyp1:maxthetyp1,
+     &-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2),
+     & bbthet(maxsingle,maxtheterm2,-maxthetyp1:maxthetyp1,
+     &-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2),
+     & ccthet(maxsingle,maxtheterm2,-maxthetyp1:maxthetyp1,
+     &-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2),
+     & ddthet(maxsingle,maxtheterm2,-maxthetyp1:maxthetyp1,
+     &-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2),
+     & eethet(maxsingle,maxtheterm2,-maxthetyp1:maxthetyp1,
+     &-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2),
+     & ffthet(maxdouble,maxdouble,maxtheterm3,-maxthetyp1:maxthetyp1,
+     &-maxthetyp1:maxthetyp1, -maxthetyp1:maxthetyp1,2),
+     & ggthet(maxdouble,maxdouble,maxtheterm3,-maxthetyp1:maxthetyp1,
+     &-maxthetyp1:maxthetyp1,  -maxthetyp1:maxthetyp1,2) 
+     common /theta_abinitio/aa0thet,aathet,bbthet,ccthet,ddthet,eethet,
      &  ffthet,
      &  ggthet,ithetyp,nthetyp,ntheterm,ntheterm2,ntheterm3,nsingle,
      &  ndouble,nntheterm

diff --git a/source/cluster/wham/src-M/include_unres/COMMON.NAMES b/source/cluster/wham/src-M/include_unres/COMMON.NAMES
deleted file mode 100644 (file)
index a266339..0000000
--- a/source/cluster/wham/src-M/include_unres/COMMON.NAMES
+++ /dev/null
@@ -1,7 +0,0 @@
-      character*3 restyp
-      character*1 onelet
-      common /names/ restyp(ntyp+1),onelet(ntyp+1)
-      character*10 ename,wname
-      integer nprint_ene,print_order
-      common /namterm/ ename(max_ene),wname(max_ene),nprint_ene,
-     &   print_order(max_ene)

diff --git a/source/cluster/wham/src-M/include_unres/COMMON.SCCOR b/source/cluster/wham/src-M/include_unres/COMMON.SCCOR
index 5217de7..fffe09b 100644 (file)
--- a/source/cluster/wham/src-M/include_unres/COMMON.SCCOR
+++ b/source/cluster/wham/src-M/include_unres/COMMON.SCCOR
@@ -1,6 +1,6 @@
 C Parameters of the SCCOR term
       double precision v1sccor,v2sccor
       integer nterm_sccor
-      common/torsion/v1sccor(maxterm_sccor,20,20),
-     &    v2sccor(maxterm_sccor,20,20),
+      common/torsion/v1sccor(maxterm_sccor,ntyp,ntyp),
+     &    v2sccor(maxterm_sccor,ntyp,ntyp),
      &    nterm_sccor

diff --git a/source/cluster/wham/src-M/include_unres/COMMON.SCROT b/source/cluster/wham/src-M/include_unres/COMMON.SCROT
index 2da7b8f..a352775 100644 (file)
--- a/source/cluster/wham/src-M/include_unres/COMMON.SCROT
+++ b/source/cluster/wham/src-M/include_unres/COMMON.SCROT
@@ -1,3 +1,3 @@
 C Parameters of the SC rotamers (local) term
       double precision sc_parmin
-      common/scrot/sc_parmin(maxsccoef,20)
+      common/scrot/sc_parmin(maxsccoef,ntyp)

diff --git a/source/cluster/wham/src-M/include_unres/COMMON.WEIGHTS b/source/cluster/wham/src-M/include_unres/COMMON.WEIGHTS
index d7e6e23..86f8d7a 100644 (file)
--- a/source/cluster/wham/src-M/include_unres/COMMON.WEIGHTS
+++ b/source/cluster/wham/src-M/include_unres/COMMON.WEIGHTS
@@ -10,13 +10,13 @@
      &  epp_low(2,2),epp_up(2,2),rpp_low(2,2),rpp_up(2,2),
      &  elpp6_low(2,2),elpp6_up(2,2),elpp3_low(2,2),elpp3_up(2,2),
      &  b_low(13,3),b_up(13,3),x_up(max_paropt),x_low(max_paropt),
-     &  epscp_low(0:20,2),epscp_up(0:20,2),rscp_low(0:20,2),
-     &  rscp_up(0:20,2),epss_low(ntyp),epss_up(ntyp),epsp_low(nntyp),
+     &  epscp_low(0:ntyp,2),epscp_up(0:ntyp,2),rscp_low(0:ntyp,2),
+     &  rscp_up(0:ntyp,2),epss_low(ntyp),epss_up(ntyp),epsp_low(nntyp),
      &  epsp_up(nntyp),
      &  xm(max_paropt,0:maxprot),xm1(max_paropt,0:maxprot),
      &  xm2(max_paropt,0:maxprot),
      &  imask(max_ene),nsingle_sc,npair_sc,ityp_ssc(ntyp),
      &  ityp_psc(2,nntyp),mask_elec(2,2,4),
      &  mask_fourier(13,3),
-     &  mask_scp(0:20,2,2),mod_other_params,mod_fourier(0:3),
+     &  mask_scp(0:ntyp,2,2),mod_other_params,mod_fourier(0:3),
      &  mod_elec,mod_scp,mod_side,indz(maxbatch+1,maxprot),iw(max_ene) 

diff --git a/source/cluster/wham/src-M/initialize.f b/source/cluster/wham/src-M/initialize.f
index 751c20e..12ea156 100644 (file)
--- a/source/cluster/wham/src-M/initialize.f
+++ b/source/cluster/wham/src-M/initialize.f
@@ -83,10 +83,17 @@ c-------------------------------------------------------------------------
       include 'COMMON.NAMES'
       include 'COMMON.FFIELD'
       data restyp /
+     &'DD','DAU','DAI','DDB','DSM','DPR','DLY','DAR','DHI','DAS','DGL',
+     & 'DSG','DGN','DSN','DTH',
+     &'DYY','DAL','DTY','DTR','DVA','DLE','DIL','DPN','MED','DCY','ZER',
      &'CYS','MET','PHE','ILE','LEU','VAL','TRP','TYR','ALA','GLY','THR',
-     &'SER','GLN','ASN','GLU','ASP','HIS','ARG','LYS','PRO','D'/
+     &'SER','GLN','ASN','GLU','ASP','HIS','ARG','LYS','PRO','SME','DBZ',
+     &'AIB','ABU','D'/
       data onelet /
+     &'z','z','z','z','z','p','k','r','h','d','e','n','q','s','t','g',
+     &'a','y','w','v','l','i','f','m','c','x',
      &'C','M','F','I','L','V','W','Y','A','G','T',
-     &'S','Q','N','E','D','H','R','K','P','X'/
+     &'S','Q','N','E','D','H','R','K','P','z','z','z','z','X'/
+      data potname /'LJ','LJK','BP','GB','GBV'/
       data potname /'LJ','LJK','BP','GB','GBV'/
       end 

diff --git a/source/cluster/wham/src-M/initialize_p.F b/source/cluster/wham/src-M/initialize_p.F
index e1905f8..6c400e1 100644 (file)
--- a/source/cluster/wham/src-M/initialize_p.F
+++ b/source/cluster/wham/src-M/initialize_p.F
@@ -101,8 +101,12 @@ C
        rr0(i)=0.0D0
        a0thet(i)=0.0D0
        do j=1,2
-         athet(j,i)=0.0D0
-         bthet(j,i)=0.0D0
+         do ichir1=-1,1
+          do ichir2=-1,1
+          athet(j,i,ichir1,ichir2)=0.0D0
+          bthet(j,i,ichir1,ichir2)=0.0D0
+          enddo
+         enddo
         enddo
        do j=0,3
          polthet(j,i)=0.0D0
@@ -128,15 +132,37 @@ C
       enddo
       nlob(ntyp1)=0
       dsc(ntyp1)=0.0D0
-      do i=1,maxtor
+      do i=-maxtor,maxtor
        itortyp(i)=0
-       do j=1,maxtor
-         do k=1,maxterm
-           v1(k,j,i)=0.0D0
-           v2(k,j,i)=0.0D0
-          enddo
-        enddo
+       do iblock=1,2
+        do j=-maxtor,maxtor
+          do k=1,maxterm
+            v1(k,j,i,iblock)=0.0D0
+            v2(k,j,i,iblock)=0.0D0
+           enddo
+         enddo      
+       enddo
       enddo
+      do iblock=1,2
+       do i=-maxtor,maxtor
+        do j=-maxtor,maxtor
+         do k=-maxtor,maxtor
+          do l=1,maxtermd_1
+            v1c(1,l,i,j,k,iblock)=0.0D0
+            v1s(1,l,i,j,k,iblock)=0.0D0
+            v1c(2,l,i,j,k,iblock)=0.0D0
+            v1s(2,l,i,j,k,iblock)=0.0D0
+          enddo !l
+          do l=1,maxtermd_2
+           do m=1,maxtermd_2
+            v2c(m,l,i,j,k,iblock)=0.0D0
+            v2s(m,l,i,j,k,iblock)=0.0D0
+           enddo !m
+          enddo !l
+        enddo !k
+       enddo !j
+      enddo !i
+      enddo !iblock
       do i=1,maxres
        itype(i)=0
        itel(i)=0
@@ -214,11 +240,17 @@ c-------------------------------------------------------------------------
       include 'COMMON.NAMES'
       include 'COMMON.FFIELD'
       data restyp /
+     &'DD','DAU','DAI','DDB','DSM','DPR','DLY','DAR','DHI','DAS','DGL',
+     & 'DSG','DGN','DSN','DTH',
+     &'DYY','DAL','DTY','DTR','DVA','DLE','DIL','DPN','MED','DCY','ZER',
      &'CYS','MET','PHE','ILE','LEU','VAL','TRP','TYR','ALA','GLY','THR',
-     &'SER','GLN','ASN','GLU','ASP','HIS','ARG','LYS','PRO','D'/
+     &'SER','GLN','ASN','GLU','ASP','HIS','ARG','LYS','PRO','SME','DBZ',
+     &'AIB','ABU','D'/
       data onelet /
+     &'z','z','z','z','z','p','k','r','h','d','e','n','q','s','t','g',
+     &'a','y','w','v','l','i','f','m','c','x',
      &'C','M','F','I','L','V','W','Y','A','G','T',
-     &'S','Q','N','E','D','H','R','K','P','X'/
+     &'S','Q','N','E','D','H','R','K','P','z','z','z','z','X'/
       data potname /'LJ','LJK','BP','GB','GBV'/
       data ename /
      &   "EVDW SC-SC","EVDW2 SC-p","EES p-p","ECORR4 ","ECORR5 ",
@@ -475,6 +507,9 @@ C Partition local interactions
       call int_bounds(nct-nnt-2,iphi_start,iphi_end) 
       iphi_start=iphi_start+nnt+2
       iphi_end=iphi_end+nnt+2
+      call int_bounds(nres-3,itau_start,itau_end)
+      itau_start=itau_start+3
+      itau_end=itau_end+3
       if (lprint) then 
         write (iout,*) 'Processor:',MyID,
      & ' loc_start',loc_start,' loc_end',loc_end,
@@ -498,6 +533,8 @@ C Partition local interactions
       ithet_end=nres
       iphi_start=nnt+3
       iphi_end=nct
+      itau_start=4
+      itau_end=nres
 #endif
       return
       end 

diff --git a/source/cluster/wham/src-M/int_from_cart1.f b/source/cluster/wham/src-M/int_from_cart1.f
index 4f768e1..7d266de 100644 (file)
--- a/source/cluster/wham/src-M/int_from_cart1.f
+++ b/source/cluster/wham/src-M/int_from_cart1.f
@@ -24,6 +24,9 @@
         enddo
         be=0.0D0
         if (i.gt.2) phi(i+1)=beta(i-2,i-1,i,i+1)
+        if (i.gt.2) tauangle(3,i+1)=beta(i+nres-1,i-1,i,i+nres)
+        if (i.gt.2) tauangle(1,i+1)=beta(i-1+nres,i-1,i,i+1)
+        if (i.gt.2) tauangle(2,i+1)=beta(i-2,i-1,i,i+nres)
         omeg(i)=beta(nres+i,i,maxres2,i+1)
         theta(i+1)=alpha(i-1,i,i+1)
         alph(i)=alpha(nres+i,i,maxres2)

diff --git a/source/cluster/wham/src-M/main_clust.F b/source/cluster/wham/src-M/main_clust.F
index f01f859..15e0bd0 100644 (file)
--- a/source/cluster/wham/src-M/main_clust.F
+++ b/source/cluster/wham/src-M/main_clust.F
@@ -34,7 +34,7 @@ C
       DIMENSION NN(maxconf),DISNN(maxconf)
       LOGICAL FLAG(maxconf)
       integer i,j,k,l,m,n,len,lev,idum,ii,ind,ioffset,jj,icut,ncon,
-     & it,ncon_work,ind1
+     & it,ncon_work,ind1,kkk
       double precision t1,t2,tcpu,difconf
       
       double precision varia(maxvar)
@@ -140,9 +140,10 @@ C
             c(l,k)=allcart(l,k,i)
           enddo 
         enddo
+        kkk=1
         do k=1,nres
           do l=1,3
-            cref(l,k)=c(l,k)
+            cref(l,k,kkk)=c(l,k)
           enddo
         enddo
         DO J=I+1,NCON_work
@@ -358,7 +359,7 @@ c          write (iout,*) "tutaj",zzz
           ibezperm=(run-1)*chalen+i
           do j=1,3
             xx(j,ii)=allcart(j,iaperm,jcon)
-            yy(j,ii)=cref(j,ibezperm)
+            yy(j,ii)=cref(j,ibezperm,kkk)
           enddo
          enddo
         enddo
@@ -372,7 +373,7 @@ c          if (itype(i).ne.10) then
             ii=ii+1
             do j=1,3 
               xx(j,ii)=allcart(j,iaperm+nres,jcon)
-              yy(j,ii)=cref(j,ibezperm+nres)
+              yy(j,ii)=cref(j,ibezperm+nres,kkk)
             enddo
            enddo
 c          endif
@@ -392,7 +393,8 @@ c        do i=nnt,nct
           enddo
          enddo
         enddo
-        call fitsq(rms,c(1,nstart),cref(1,nstart),nend-nstart+1,przes,
+        call fitsq(rms,c(1,nstart),cref(1,nstart,kkk),nend-nstart+1,
+     &       przes,
      &       obrot,non_conv)
       endif
       if (rms.lt.0.0) then

diff --git a/source/cluster/wham/src-M/parmread.F b/source/cluster/wham/src-M/parmread.F
index d29bb1f..f02e1a2 100644 (file)
--- a/source/cluster/wham/src-M/parmread.F
+++ b/source/cluster/wham/src-M/parmread.F
@@ -18,7 +18,7 @@ C
       include 'COMMON.SCCOR'
       include 'COMMON.SCROT'
       character*1 t1,t2,t3
-      character*1 onelett(4) /"G","A","P","D"/
+      character*1 onelett(-2:2) /"p","a","G","A","P"/
       logical lprint
       dimension blower(3,3,maxlob)
       double precision ip,mp
@@ -78,12 +78,47 @@ C Read the parameters of the probability distribution/energy expression
 C of the virtual-bond valence angles theta
 C
       do i=1,ntyp
-        read (ithep,*) a0thet(i),(athet(j,i),j=1,2),(bthet(j,i),j=1,2)
+        read (ithep,*) a0thet(i),(athet(j,i,1,1),j=1,2),
+     &    (bthet(j,i,1,1),j=1,2)
         read (ithep,*) (polthet(j,i),j=0,3)
        read (ithep,*) (gthet(j,i),j=1,3)
        read (ithep,*) theta0(i),sig0(i),sigc0(i)
        sigc0(i)=sigc0(i)**2
       enddo
+      do i=1,ntyp
+      athet(1,i,1,-1)=athet(1,i,1,1)
+      athet(2,i,1,-1)=athet(2,i,1,1)
+      bthet(1,i,1,-1)=-bthet(1,i,1,1)
+      bthet(2,i,1,-1)=-bthet(2,i,1,1)
+      athet(1,i,-1,1)=-athet(1,i,1,1)
+      athet(2,i,-1,1)=-athet(2,i,1,1)
+      bthet(1,i,-1,1)=bthet(1,i,1,1)
+      bthet(2,i,-1,1)=bthet(2,i,1,1)
+      enddo
+      do i=-ntyp,-1
+      a0thet(i)=a0thet(-i)
+      athet(1,i,-1,-1)=athet(1,-i,1,1)
+      athet(2,i,-1,-1)=-athet(2,-i,1,1)
+      bthet(1,i,-1,-1)=bthet(1,-i,1,1)
+      bthet(2,i,-1,-1)=-bthet(2,-i,1,1)
+      athet(1,i,-1,1)=athet(1,-i,1,1)
+      athet(2,i,-1,1)=-athet(2,-i,1,1)
+      bthet(1,i,-1,1)=-bthet(1,-i,1,1)
+      bthet(2,i,-1,1)=bthet(2,-i,1,1)
+      athet(1,i,1,-1)=-athet(1,-i,1,1)
+      athet(2,i,1,-1)=athet(2,-i,1,1)
+      bthet(1,i,1,-1)=bthet(1,-i,1,1)
+      bthet(2,i,1,-1)=-bthet(2,-i,1,1)
+      theta0(i)=theta0(-i)
+      sig0(i)=sig0(-i)
+      sigc0(i)=sigc0(-i)
+       do j=0,3
+        polthet(j,i)=polthet(j,-i)
+       enddo
+       do j=1,3
+         gthet(j,i)=gthet(j,-i)
+       enddo
+      enddo
       close (ithep)
       if (lprint) then
 c       write (iout,'(a)') 
@@ -119,7 +154,8 @@ c       enddo
      & '   b1*10^1    ','    b2*10^1   '        
         do i=1,ntyp
           write(iout,'(a3,1h&,2x,5(f8.3,1h&))') restyp(i),
-     &        a0thet(i),(100*athet(j,i),j=1,2),(10*bthet(j,i),j=1,2)
+     &        a0thet(i),(100*athet(j,i,1,1),j=1,2),
+     &        (10*bthet(j,i,1,1),j=1,2)
         enddo
        write (iout,'(/a/9x,5a/79(1h-))') 
      & 'Parameters of the expression for sigma(theta_c):',
@@ -147,46 +183,55 @@ C
      &  ntheterm3,nsingle,ndouble
       nntheterm=max0(ntheterm,ntheterm2,ntheterm3)
       read (ithep,*) (ithetyp(i),i=1,ntyp1)
-      do i=1,maxthetyp
-        do j=1,maxthetyp
-          do k=1,maxthetyp
-            aa0thet(i,j,k)=0.0d0
+      do i=-ntyp1,-1
+        ithetyp(i)=-ithetyp(-i)
+      enddo
+      do iblock=1,2
+      do i=-maxthetyp,maxthetyp
+        do j=-maxthetyp,maxthetyp
+          do k=-maxthetyp,maxthetyp
+            aa0thet(i,j,k,iblock)=0.0d0
             do l=1,ntheterm
-              aathet(l,i,j,k)=0.0d0
+              aathet(l,i,j,k,iblock)=0.0d0
             enddo
             do l=1,ntheterm2
               do m=1,nsingle
-                bbthet(m,l,i,j,k)=0.0d0
-                ccthet(m,l,i,j,k)=0.0d0
-                ddthet(m,l,i,j,k)=0.0d0
-                eethet(m,l,i,j,k)=0.0d0
+                bbthet(m,l,i,j,k,iblock)=0.0d0
+                ccthet(m,l,i,j,k,iblock)=0.0d0
+                ddthet(m,l,i,j,k,iblock)=0.0d0
+                eethet(m,l,i,j,k,iblock)=0.0d0
               enddo
             enddo
             do l=1,ntheterm3
               do m=1,ndouble
                 do mm=1,ndouble
-                 ffthet(mm,m,l,i,j,k)=0.0d0
-                 ggthet(mm,m,l,i,j,k)=0.0d0
+                 ffthet(mm,m,l,i,j,k,iblock)=0.0d0
+                 ggthet(mm,m,l,i,j,k,iblock)=0.0d0
                 enddo
               enddo
             enddo
           enddo
         enddo
       enddo
-      do i=1,nthetyp
-        do j=1,nthetyp
-          do k=1,nthetyp
-            read (ithep,'(3a)') res1,res2,res3
-            read (ithep,*) aa0thet(i,j,k)
-            read (ithep,*)(aathet(l,i,j,k),l=1,ntheterm)
+      enddo
+      do iblock=1,2
+      do i=0,nthetyp
+        do j=-nthetyp,nthetyp
+          do k=-nthetyp,nthetyp
+            read (ithep,'(6a)') res1
+            read (ithep,*) aa0thet(i,j,k,iblock)
+            read (ithep,*)(aathet(l,i,j,k,iblock),l=1,ntheterm)
             read (ithep,*)
-     &       ((bbthet(lll,ll,i,j,k),lll=1,nsingle),
-     &        (ccthet(lll,ll,i,j,k),lll=1,nsingle),
-     &        (ddthet(lll,ll,i,j,k),lll=1,nsingle),
-     &        (eethet(lll,ll,i,j,k),lll=1,nsingle),ll=1,ntheterm2)
+     &       ((bbthet(lll,ll,i,j,k,iblock),lll=1,nsingle),
+     &        (ccthet(lll,ll,i,j,k,iblock),lll=1,nsingle),
+     &        (ddthet(lll,ll,i,j,k,iblock),lll=1,nsingle),
+     &        (eethet(lll,ll,i,j,k,iblock),lll=1,nsingle)
+     &        ,ll=1,ntheterm2)
             read (ithep,*)
-     &      (((ffthet(llll,lll,ll,i,j,k),ffthet(lll,llll,ll,i,j,k),
-     &         ggthet(llll,lll,ll,i,j,k),ggthet(lll,llll,ll,i,j,k),
+     &      (((ffthet(llll,lll,ll,i,j,k,iblock),
+     &         ffthet(lll,llll,ll,i,j,k,iblock),
+     &         ggthet(llll,lll,ll,i,j,k,iblock),
+     &         ggthet(lll,llll,ll,i,j,k,iblock),
      &         llll=1,lll-1),lll=2,ndouble),ll=1,ntheterm3)
           enddo
         enddo
@@ -198,17 +243,54 @@ C
       do i=1,nthetyp
         do j=1,nthetyp
           do l=1,ntheterm
-            aathet(l,i,j,nthetyp+1)=aathet(l,i,j,1)
-            aathet(l,nthetyp+1,i,j)=aathet(l,1,i,j)
+            aathet(l,i,j,nthetyp+1,iblock)=0.0d0
+            aathet(l,nthetyp+1,i,j,iblock)=0.0d0
           enddo
-          aa0thet(i,j,nthetyp+1)=aa0thet(i,j,1)
-          aa0thet(nthetyp+1,i,j)=aa0thet(1,i,j)
+          aa0thet(i,j,nthetyp+1,iblock)=0.0d0
+          aa0thet(nthetyp+1,i,j,iblock)=0.0d0
         enddo
         do l=1,ntheterm
-          aathet(l,nthetyp+1,i,nthetyp+1)=aathet(l,1,i,1)
+          aathet(l,nthetyp+1,i,nthetyp+1,iblock)=0.0d0
         enddo
-        aa0thet(nthetyp+1,i,nthetyp+1)=aa0thet(1,i,1)
+        aa0thet(nthetyp+1,i,nthetyp+1,iblock)=0.0d0
       enddo
+      enddo
+C Substitution for D aminoacids from symmetry.
+      do iblock=1,2
+      do i=-nthetyp,0
+        do j=-nthetyp,nthetyp
+          do k=-nthetyp,nthetyp
+           aa0thet(i,j,k,iblock)=aa0thet(-i,-j,-k,iblock)
+           do l=1,ntheterm
+           aathet(l,i,j,k,iblock)=aathet(l,-i,-j,-k,iblock)
+           enddo
+           do ll=1,ntheterm2
+            do lll=1,nsingle
+            bbthet(lll,ll,i,j,k,iblock)=bbthet(lll,ll,-i,-j,-k,iblock)
+            ccthet(lll,ll,i,j,k,iblock)=-ccthet(lll,ll,-i,-j,-k,iblock)
+            ddthet(lll,ll,i,j,k,iblock)=ddthet(lll,ll,-i,-j,-k,iblock)
+            eethet(lll,ll,i,j,k,iblock)=-eethet(lll,ll,-i,-j,-k,iblock)
+            enddo
+          enddo
+          do ll=1,ntheterm3
+           do lll=2,ndouble
+            do llll=1,lll-1
+            ffthet(llll,lll,ll,i,j,k,iblock)=
+     &      ffthet(llll,lll,ll,-i,-j,-k,iblock)
+            ffthet(lll,llll,ll,i,j,k,iblock)=
+     &      ffthet(lll,llll,ll,-i,-j,-k,iblock)
+            ggthet(llll,lll,ll,i,j,k,iblock)=
+     &      -ggthet(llll,lll,ll,-i,-j,-k,iblock)
+            ggthet(lll,llll,ll,i,j,k,iblock)=
+     &      -ggthet(lll,llll,ll,-i,-j,-k,iblock)
+            enddo !ll
+           enddo  !lll  
+          enddo   !llll
+         enddo    !k
+        enddo     !j
+       enddo      !i
+      enddo       !iblock
+
 C
 C Control printout of the coefficients of virtual-bond-angle potentials
 C
@@ -220,16 +302,16 @@ C
               write (iout,'(//4a)')
      &         'Type ',onelett(i),onelett(j),onelett(k)
               write (iout,'(//a,10x,a)') " l","a[l]"
-              write (iout,'(i2,1pe15.5)') 0,aa0thet(i,j,k)
+              write (iout,'(i2,1pe15.5)') 0,aa0thet(i,j,k,iblock)
               write (iout,'(i2,1pe15.5)')
-     &           (l,aathet(l,i,j,k),l=1,ntheterm)
+     &           (l,aathet(l,i,j,k,iblock),l=1,ntheterm)
             do l=1,ntheterm2
               write (iout,'(//2h m,4(9x,a,3h[m,i1,1h]))')
      &          "b",l,"c",l,"d",l,"e",l
               do m=1,nsingle
                 write (iout,'(i2,4(1pe15.5))') m,
-     &          bbthet(m,l,i,j,k),ccthet(m,l,i,j,k),
-     &          ddthet(m,l,i,j,k),eethet(m,l,i,j,k)
+     &          bbthet(m,l,i,j,k,iblock),ccthet(m,l,i,j,k,iblock),
+     &          ddthet(m,l,i,j,k,iblock),eethet(m,l,i,j,k,iblock)
               enddo
             enddo
             do l=1,ntheterm3
@@ -238,8 +320,10 @@ C
               do m=2,ndouble
                 do n=1,m-1
                   write (iout,'(i1,1x,i1,4(1pe15.5))') n,m,
-     &              ffthet(n,m,l,i,j,k),ffthet(m,n,l,i,j,k),
-     &              ggthet(n,m,l,i,j,k),ggthet(m,n,l,i,j,k)
+     &              ffthet(n,m,l,i,j,k,iblock),
+     &              ffthet(m,n,l,i,j,k,iblock),
+     &              ggthet(n,m,l,i,j,k,iblock),
+     &              ggthet(m,n,l,i,j,k,iblock)
                 enddo
               enddo
             enddo
@@ -272,10 +356,17 @@ C
         enddo  
        bsc(1,i)=0.0D0
         read(irotam,*)(censc(k,1,i),k=1,3),((blower(k,l,1),l=1,k),k=1,3)
+        censc(1,1,-i)=censc(1,1,i)
+        censc(2,1,-i)=censc(2,1,i)
+        censc(3,1,-i)=-censc(3,1,i)
        do j=2,nlob(i)
          read (irotam,*) bsc(j,i)
          read (irotam,*) (censc(k,j,i),k=1,3),
      &                                 ((blower(k,l,j),l=1,k),k=1,3)
+        censc(1,j,-i)=censc(1,j,i)
+        censc(2,j,-i)=censc(2,j,i)
+        censc(3,j,-i)=-censc(3,j,i)
+C BSC is amplitude of Gaussian
         enddo
        do j=1,nlob(i)
          do k=1,3
@@ -286,6 +377,14 @@ C
               enddo
              gaussc(k,l,j,i)=akl
              gaussc(l,k,j,i)=akl
+             if (((k.eq.3).and.(l.ne.3))
+     &        .or.((l.eq.3).and.(k.ne.3))) then
+                gaussc(k,l,j,-i)=-akl
+                gaussc(l,k,j,-i)=-akl
+              else
+                gaussc(k,l,j,-i)=akl
+                gaussc(l,k,j,-i)=akl
+              endif
             enddo
           enddo 
        enddo
@@ -373,23 +472,37 @@ C
       read (itorp,*) ntortyp
       read (itorp,*) (itortyp(i),i=1,ntyp)
       write (iout,*) 'ntortyp',ntortyp
-      do i=1,ntortyp
-       do j=1,ntortyp
-         read (itorp,*) nterm(i,j),nlor(i,j)
+      do iblock=1,2
+      do i=-ntyp,-1
+       itortyp(i)=-itortyp(-i)
+      enddo
+c      write (iout,*) 'ntortyp',ntortyp
+      do i=0,ntortyp-1
+        do j=-ntortyp+1,ntortyp-1
+          read (itorp,*) nterm(i,j,iblock),
+     &          nlor(i,j,iblock)
+          nterm(-i,-j,iblock)=nterm(i,j,iblock)
+          nlor(-i,-j,iblock)=nlor(i,j,iblock)
           v0ij=0.0d0
           si=-1.0d0
-         do k=1,nterm(i,j)
-           read (itorp,*) kk,v1(k,i,j),v2(k,i,j) 
-            v0ij=v0ij+si*v1(k,i,j)
+          do k=1,nterm(i,j,iblock)
+            read (itorp,*) kk,v1(k,i,j,iblock),
+     &      v2(k,i,j,iblock)
+            v1(k,-i,-j,iblock)=v1(k,i,j,iblock)
+            v2(k,-i,-j,iblock)=-v2(k,i,j,iblock)
+            v0ij=v0ij+si*v1(k,i,j,iblock)
             si=-si
           enddo
-         do k=1,nlor(i,j)
-           read (itorp,*) kk,vlor1(k,i,j),vlor2(k,i,j),vlor3(k,i,j) 
+          do k=1,nlor(i,j,iblock)
+            read (itorp,*) kk,vlor1(k,i,j),
+     &        vlor2(k,i,j),vlor3(k,i,j)
             v0ij=v0ij+vlor1(k,i,j)/(1+vlor3(k,i,j)**2)
           enddo
-          v0(i,j)=v0ij
+          v0(i,j,iblock)=v0ij
+          v0(-i,-j,iblock)=v0ij
         enddo
       enddo
+      enddo
       close (itorp)
       if (lprint) then
        write (iout,'(/a/)') 'Torsional constants:'
@@ -397,11 +510,12 @@ C
          do j=1,ntortyp
             write (iout,*) 'ityp',i,' jtyp',j
             write (iout,*) 'Fourier constants'
-            do k=1,nterm(i,j)
-             write (iout,'(2(1pe15.5))') v1(k,i,j),v2(k,i,j)
+            do k=1,nterm(i,j,iblock)
+             write (iout,'(2(1pe15.5))') v1(k,i,j,iblock),
+     &        v2(k,i,j,iblock)            
             enddo
             write (iout,*) 'Lorenz constants'
-            do k=1,nlor(i,j)
+            do k=1,nlor(i,j,iblock)
              write (iout,'(3(1pe15.5))') 
      &         vlor1(k,i,j),vlor2(k,i,j),vlor3(k,i,j)
             enddo
@@ -411,9 +525,10 @@ C
 C
 C 6/23/01 Read parameters for double torsionals
 C
-      do i=1,ntortyp
-        do j=1,ntortyp
-          do k=1,ntortyp
+      do iblock=1,2
+      do i=0,ntortyp-1
+        do j=-ntortyp+1,ntortyp-1
+          do k=-ntortyp+1,ntortyp-1
             read (itordp,'(3a1)') t1,t2,t3
             if (t1.ne.onelett(i) .or. t2.ne.onelett(j) 
      &        .or. t3.ne.onelett(k)) then
@@ -421,72 +536,178 @@ C
      &         i,j,k,t1,t2,t3
                stop "Error in double torsional parameter file"
             endif
-            read (itordp,*) ntermd_1(i,j,k),ntermd_2(i,j,k)
-            read (itordp,*) (v1c(1,l,i,j,k),l=1,ntermd_1(i,j,k))
-            read (itordp,*) (v1s(1,l,i,j,k),l=1,ntermd_1(i,j,k))
-            read (itordp,*) (v1c(2,l,i,j,k),l=1,ntermd_1(i,j,k))
-            read (itordp,*) (v1s(2,l,i,j,k),l=1,ntermd_1(i,j,k))
-            read (itordp,*) ((v2c(l,m,i,j,k),v2c(m,l,i,j,k),
-     &       v2s(l,m,i,j,k),v2s(m,l,i,j,k),m=1,l-1),l=1,ntermd_2(i,j,k))
-          enddo
-        enddo
-      enddo
+          read (itordp,*) ntermd_1(i,j,k,iblock),
+     &         ntermd_2(i,j,k,iblock)
+            ntermd_1(-i,-j,-k,iblock)=ntermd_1(i,j,k,iblock)
+            ntermd_2(-i,-j,-k,iblock)=ntermd_2(i,j,k,iblock)
+            read (itordp,*) (v1c(1,l,i,j,k,iblock),l=1,
+     &         ntermd_1(i,j,k,iblock))
+            read (itordp,*) (v1s(1,l,i,j,k,iblock),l=1,
+     &         ntermd_1(i,j,k,iblock))
+            read (itordp,*) (v1c(2,l,i,j,k,iblock),l=1,
+     &         ntermd_1(i,j,k,iblock))
+            read (itordp,*) (v1s(2,l,i,j,k,iblock),l=1,
+     &         ntermd_1(i,j,k,iblock))
+C Martix of D parameters for one dimesional foureir series
+            do l=1,ntermd_1(i,j,k,iblock)
+             v1c(1,l,-i,-j,-k,iblock)=v1c(1,l,i,j,k,iblock)
+             v1s(1,l,-i,-j,-k,iblock)=-v1s(1,l,i,j,k,iblock)
+             v1c(2,l,-i,-j,-k,iblock)=v1c(2,l,i,j,k,iblock)
+             v1s(2,l,-i,-j,-k,iblock)=-v1s(2,l,i,j,k,iblock)
+c            write(iout,*) "whcodze" ,
+c     & v1s(2,l,-i,-j,-k,iblock),v1s(2,l,i,j,k,iblock)
+            enddo
+            read (itordp,*) ((v2c(l,m,i,j,k,iblock),
+     &         v2c(m,l,i,j,k,iblock),v2s(l,m,i,j,k,iblock),
+     &         v2s(m,l,i,j,k,iblock),
+     &         m=1,l-1),l=1,ntermd_2(i,j,k,iblock))
+C Martix of D parameters for two dimesional fourier series
+            do l=1,ntermd_2(i,j,k,iblock)
+             do m=1,l-1
+             v2c(l,m,-i,-j,-k,iblock)=v2c(l,m,i,j,k,iblock)
+             v2c(m,l,-i,-j,-k,iblock)=v2c(m,l,i,j,k,iblock)
+             v2s(l,m,-i,-j,-k,iblock)=-v2s(l,m,i,j,k,iblock)
+             v2s(m,l,-i,-j,-k,iblock)=-v2s(m,l,i,j,k,iblock)
+             enddo!m
+            enddo!l
+          enddo!k
+        enddo!j
+      enddo!i
+      enddo!iblock
       if (lprint) then
       write (iout,*) 
       write (iout,*) 'Constants for double torsionals'
-      do i=1,ntortyp
-        do j=1,ntortyp 
-          do k=1,ntortyp
+      do iblock=1,2
+      do i=0,ntortyp-1
+        do j=-ntortyp+1,ntortyp-1
+          do k=-ntortyp+1,ntortyp-1
             write (iout,*) 'ityp',i,' jtyp',j,' ktyp',k,
-     &        ' nsingle',ntermd_1(i,j,k),' ndouble',ntermd_2(i,j,k)
+     &        ' nsingle',ntermd_1(i,j,k,iblock),
+     &        ' ndouble',ntermd_2(i,j,k,iblock)
             write (iout,*)
             write (iout,*) 'Single angles:'
-            do l=1,ntermd_1(i,j,k)
-              write (iout,'(i5,2f10.5,5x,2f10.5)') l,
-     &           v1c(1,l,i,j,k),v1s(1,l,i,j,k),
-     &           v1c(2,l,i,j,k),v1s(2,l,i,j,k)
+            do l=1,ntermd_1(i,j,k,iblock)
+              write (iout,'(i5,2f10.5,5x,2f10.5,5x,2f10.5)') l,
+     &           v1c(1,l,i,j,k,iblock),v1s(1,l,i,j,k,iblock),
+     &           v1c(2,l,i,j,k,iblock),v1s(2,l,i,j,k,iblock),
+     &           v1s(1,l,-i,-j,-k,iblock),v1s(2,l,-i,-j,-k,iblock)
             enddo
             write (iout,*)
             write (iout,*) 'Pairs of angles:'
-            write (iout,'(3x,20i10)') (l,l=1,ntermd_2(i,j,k))
-            do l=1,ntermd_2(i,j,k)
-              write (iout,'(i5,20f10.5)') 
-     &         l,(v2c(l,m,i,j,k),m=1,ntermd_2(i,j,k))
+            write (iout,'(3x,20i10)') (l,l=1,ntermd_2(i,j,k,iblock))
+            do l=1,ntermd_2(i,j,k,iblock)
+              write (iout,'(i5,20f10.5)')
+     &         l,(v2c(l,m,i,j,k,iblock),m=1,ntermd_2(i,j,k,iblock))
             enddo
             write (iout,*)
-            write (iout,'(3x,20i10)') (l,l=1,ntermd_2(i,j,k))
-            do l=1,ntermd_2(i,j,k)
-              write (iout,'(i5,20f10.5)') 
-     &         l,(v2s(l,m,i,j,k),m=1,ntermd_2(i,j,k))
+           write (iout,'(3x,20i10)') (l,l=1,ntermd_2(i,j,k,iblock))
+            do l=1,ntermd_2(i,j,k,iblock)
+              write (iout,'(i5,20f10.5)')
+     &         l,(v2s(l,m,i,j,k,iblock),m=1,ntermd_2(i,j,k,iblock)),
+     &         (v2s(l,m,-i,-j,-k,iblock),m=1,ntermd_2(i,j,k,iblock))
             enddo
             write (iout,*)
           enddo
         enddo
       enddo
+      enddo
       endif
 #endif
 C
-C 5/21/07 (AL) Read coefficients of the backbone-local sidechain-local
-C         correlation energies.
-C
-      read (isccor,*) nterm_sccor
-      do i=1,20
-        do j=1,20
-          read (isccor,'(a)')
-          do k=1,nterm_sccor
-            read (isccor,*) 
-     &        kk,v1sccor(k,i,j),v2sccor(k,i,j)
+C Read of Side-chain backbone correlation parameters
+C Modified 11 May 2012 by Adasko
+CCC
+      read (isccor,*) nsccortyp
+      read (isccor,*) (isccortyp(i),i=1,ntyp)
+      do i=-ntyp,-1
+        isccortyp(i)=-isccortyp(-i)
+      enddo
+      iscprol=isccortyp(20)
+c      write (iout,*) 'ntortyp',ntortyp
+      maxinter=3
+cc maxinter is maximum interaction sites
+      do l=1,maxinter
+      do i=1,nsccortyp
+        do j=1,nsccortyp
+          read (isccor,*)
+     &nterm_sccor(i,j),nlor_sccor(i,j)
+          v0ijsccor=0.0d0
+          v0ijsccor1=0.0d0
+          v0ijsccor2=0.0d0
+          v0ijsccor3=0.0d0
+          si=-1.0d0
+          nterm_sccor(-i,j)=nterm_sccor(i,j)
+          nterm_sccor(-i,-j)=nterm_sccor(i,j)
+          nterm_sccor(i,-j)=nterm_sccor(i,j)
+          do k=1,nterm_sccor(i,j)
+            read (isccor,*) kk,v1sccor(k,l,i,j)
+     &    ,v2sccor(k,l,i,j)
+            if (j.eq.iscprol) then
+             if (i.eq.isccortyp(10)) then
+             v1sccor(k,l,i,-j)=v1sccor(k,l,i,j)
+             v2sccor(k,l,i,-j)=-v2sccor(k,l,i,j)
+             else
+             v1sccor(k,l,i,-j)=v1sccor(k,l,i,j)*0.5d0
+     &                        +v2sccor(k,l,i,j)*dsqrt(0.75d0)
+             v2sccor(k,l,i,-j)=-v2sccor(k,l,i,j)*0.5d0
+     &                        +v1sccor(k,l,i,j)*dsqrt(0.75d0)
+             v1sccor(k,l,-i,-j)=v1sccor(k,l,i,j)
+             v2sccor(k,l,-i,-j)=-v2sccor(k,l,i,j)
+             v1sccor(k,l,-i,j)=v1sccor(k,l,i,-j)
+             v2sccor(k,l,-i,j)=-v2sccor(k,l,i,-j)
+             endif
+            else
+             if (i.eq.isccortyp(10)) then
+             v1sccor(k,l,i,-j)=v1sccor(k,l,i,j)
+             v2sccor(k,l,i,-j)=-v2sccor(k,l,i,j)
+             else
+               if (j.eq.isccortyp(10)) then
+             v1sccor(k,l,-i,j)=v1sccor(k,l,i,j)
+             v2sccor(k,l,-i,j)=-v2sccor(k,l,i,j)
+               else
+             v1sccor(k,l,i,-j)=-v1sccor(k,l,i,j)
+             v2sccor(k,l,i,-j)=-v2sccor(k,l,i,j)
+             v1sccor(k,l,-i,-j)=v1sccor(k,l,i,j)
+             v2sccor(k,l,-i,-j)=-v2sccor(k,l,i,j)
+             v1sccor(k,l,-i,j)=v1sccor(k,l,i,-j)
+             v2sccor(k,l,-i,j)=-v2sccor(k,l,i,-j)
+                endif
+               endif
+            endif
+            v0ijsccor=v0ijsccor+si*v1sccor(k,l,i,j)
+            v0ijsccor1=v0ijsccor+si*v1sccor(k,l,-i,j)
+            v0ijsccor2=v0ijsccor+si*v1sccor(k,l,i,-j)
+            v0ijsccor3=v0ijsccor+si*v1sccor(k,l,-i,-j)
+            si=-si
+           enddo
+          do k=1,nlor_sccor(i,j)
+            read (isccor,*) kk,vlor1sccor(k,i,j),
+     &        vlor2sccor(k,i,j),vlor3sccor(k,i,j)
+            v0ijsccor=v0ijsccor+vlor1sccor(k,i,j)/
+     &(1+vlor3sccor(k,i,j)**2)
           enddo
+          v0sccor(l,i,j)=v0ijsccor
+          v0sccor(l,-i,j)=v0ijsccor1
+          v0sccor(l,i,-j)=v0ijsccor2
+          v0sccor(l,-i,-j)=v0ijsccor3             
+         enddo
         enddo
       enddo
       close (isccor)
       if (lprint) then
         write (iout,'(/a/)') 'Torsional constants of SCCORR:'
-        do i=1,20
-          do j=1,20 
+        do i=1,nsccortyp
+          do j=1,nsccortyp
             write (iout,*) 'ityp',i,' jtyp',j
-            do k=1,nterm_sccor
-              write (iout,'(2(1pe15.5))') v1sccor(k,i,j),v2sccor(k,i,j)
+            write (iout,*) 'Fourier constants'
+            do k=1,nterm_sccor(i,j)
+              write (iout,'(2(1pe15.5))')
+     & v1sccor(k,l,i,j),v2sccor(k,l,i,j)
+            enddo
+            write (iout,*) 'Lorenz constants'
+            do k=1,nlor_sccor(i,j)
+              write (iout,'(3(1pe15.5))')
+     &         vlor1sccor(k,i,j),vlor2sccor(k,i,j),vlor3sccor(k,i,j)
             enddo 
           enddo
         enddo
@@ -496,7 +717,7 @@ C 9/18/99 (AL) Read coefficients of the Fourier expansion of the local
 C         interaction energy of the Gly, Ala, and Pro prototypes.
 C
       read (ifourier,*) nloctyp
-      do i=1,nloctyp
+      do i=0,nloctyp-1
         read (ifourier,*)
         read (ifourier,*) (b(ii,i),ii=1,13)
         if (lprint) then
@@ -505,30 +726,56 @@ C
         endif
         B1(1,i)  = b(3,i)
         B1(2,i)  = b(5,i)
+        B1(1,-i) = b(3,i)
+        B1(2,-i) = -b(5,i)
         B1tilde(1,i) = b(3,i)
         B1tilde(2,i) =-b(5,i) 
+        B1tilde(1,-i) =-b(3,i)
+        B1tilde(2,-i) =b(5,i)
         B2(1,i)  = b(2,i)
         B2(2,i)  = b(4,i)
+        B2(1,-i)  =b(2,i)
+        B2(2,-i)  =-b(4,i)
         CC(1,1,i)= b(7,i)
         CC(2,2,i)=-b(7,i)
         CC(2,1,i)= b(9,i)
         CC(1,2,i)= b(9,i)
+        CC(1,1,-i)= b(7,i)
+        CC(2,2,-i)=-b(7,i)
+        CC(2,1,-i)=-b(9,i)
+        CC(1,2,-i)=-b(9,i)
         Ctilde(1,1,i)=b(7,i)
         Ctilde(1,2,i)=b(9,i)
         Ctilde(2,1,i)=-b(9,i)
         Ctilde(2,2,i)=b(7,i)
+        Ctilde(1,1,-i)=b(7,i)
+        Ctilde(1,2,-i)=-b(9,i)
+        Ctilde(2,1,-i)=b(9,i)
+        Ctilde(2,2,-i)=b(7,i)
         DD(1,1,i)= b(6,i)
         DD(2,2,i)=-b(6,i)
         DD(2,1,i)= b(8,i)
         DD(1,2,i)= b(8,i)
+        DD(1,1,-i)= b(6,i)
+        DD(2,2,-i)=-b(6,i)
+        DD(2,1,-i)=-b(8,i)
+        DD(1,2,-i)=-b(8,i)
         Dtilde(1,1,i)=b(6,i)
         Dtilde(1,2,i)=b(8,i)
         Dtilde(2,1,i)=-b(8,i)
         Dtilde(2,2,i)=b(6,i)
+        Dtilde(1,1,-i)=b(6,i)
+        Dtilde(1,2,-i)=-b(8,i)
+        Dtilde(2,1,-i)=b(8,i)
+        Dtilde(2,2,-i)=b(6,i)
         EE(1,1,i)= b(10,i)+b(11,i)
         EE(2,2,i)=-b(10,i)+b(11,i)
         EE(2,1,i)= b(12,i)-b(13,i)
         EE(1,2,i)= b(12,i)+b(13,i)
+        EE(1,1,-i)= b(10,i)+b(11,i)
+        EE(2,2,-i)=-b(10,i)+b(11,i)
+        EE(2,1,-i)=-b(12,i)+b(13,i)
+        EE(1,2,-i)=-b(12,i)-b(13,i)
       enddo
       if (lprint) then
       do i=1,nloctyp

diff --git a/source/cluster/wham/src-M/permut.o b/source/cluster/wham/src-M/permut.o
new file mode 100644 (file)
index 0000000..a6e7262
Binary files /dev/null and b/source/cluster/wham/src-M/permut.o differ

diff --git a/source/cluster/wham/src-M/read_coords.F b/source/cluster/wham/src-M/read_coords.F
index c34aca4..37951bd 100644 (file)
--- a/source/cluster/wham/src-M/read_coords.F
+++ b/source/cluster/wham/src-M/read_coords.F
@@ -404,7 +404,8 @@ c------------------------------------------------------------------------------
       enddo
       do j=nnt,nct
         itj=itype(j)
-        if (itype(j).ne.10 .and. (vbld(nres+j)-dsc(itj)).gt.2.0d0) then
+        if (itype(j).ne.10 .and. (vbld(nres+j)-dsc(iabs(itj))).gt.2.0d0)
+     &  then
           write (iout,*) "Conformation",jjj,jj+1
           write (iout,*) "Bad CA-SC bond length",j," ",vbld(nres+j)
           write (iout,*) "The Cartesian geometry is:"

diff --git a/source/cluster/wham/src-M/readpdb.f b/source/cluster/wham/src-M/readpdb.f
index 62f3f2b..725065a 100644 (file)
--- a/source/cluster/wham/src-M/readpdb.f
+++ b/source/cluster/wham/src-M/readpdb.f
@@ -23,7 +23,7 @@ C geometry.
         else if (card(:3).eq.'TER') then
 C End current chain
           ires_old=ires+1 
-          itype(ires_old)=21
+          itype(ires_old)=ntyp1
           ibeg=2
 c          write (iout,*) "Chain ended",ires,ishift,ires_old
           call sccenter(ires,iii,sccor)
@@ -44,7 +44,7 @@ c            write (iout,'(a80)') card
               ishift=ires-1
               if (res.ne.'GLY' .and. res.ne. 'ACE') then
                 ishift=ishift-1
-                itype(1)=21
+                itype(1)=ntyp1
               endif
 c              write (iout,*) "ires",ires," ibeg",ibeg," ishift",ishift
               ibeg=0          
@@ -81,7 +81,7 @@ C system
       nres=ires
       do i=2,nres-1
 c        write (iout,*) i,itype(i)
-        if (itype(i).eq.21) then
+        if (itype(i).eq.ntyp1) then
 c          write (iout,*) "dummy",i,itype(i)
           do j=1,3
             c(j,i)=((c(j,i-1)+c(j,i+1))/2+2*c(j,i-1)-c(j,i-2))/2
@@ -96,7 +96,7 @@ C Calculate the CM of the last side chain.
       nstart_sup=1
       if (itype(nres).ne.10) then
         nres=nres+1
-        itype(nres)=21
+        itype(nres)=ntyp1
         do j=1,3
           dcj=c(j,nres-2)-c(j,nres-3)
           c(j,nres)=c(j,nres-1)+dcj
@@ -112,7 +112,7 @@ C Calculate the CM of the last side chain.
         c(j,nres+1)=c(j,1)
         c(j,2*nres)=c(j,nres)
       enddo
-      if (itype(1).eq.21) then
+      if (itype(1).eq.ntyp1) then
         nsup=nsup-1
         nstart_sup=2
         do j=1,3
@@ -144,11 +144,88 @@ c     &   vbld_inv(i+nres)
       enddo
 c      call chainbuild
 C Copy the coordinates to reference coordinates
-      do i=1,2*nres
+c      do i=1,2*nres
+c        do j=1,3
+c          cref(j,i)=c(j,i)
+c        enddo
+c      enddo
+
+      kkk=1
+      lll=0
+      cou=1
+      do i=1,nres
+      lll=lll+1
+cc      write (iout,*) "spraw lancuchy",(c(j,i),j=1,3)
+      if (i.gt.1) then
+      if ((itype(i-1).eq.ntyp1).and.(i.gt.2)) then
+      chain_length=lll-1
+      kkk=kkk+1
+c       write (iout,*) "spraw lancuchy",(c(j,i),j=1,3)
+      lll=1
+      endif
+      endif
         do j=1,3
-          cref(j,i)=c(j,i)
+          cref(j,i,cou)=c(j,i)
+          cref(j,i+nres,cou)=c(j,i+nres)
+          if (i.le.nres) then
+          chain_rep(j,lll,kkk)=c(j,i)
+          chain_rep(j,lll+nres,kkk)=c(j,i+nres)
+          endif
+         enddo
+      enddo
+      do j=1,3
+      chain_rep(j,chain_length,symetr)=chain_rep(j,chain_length,1)
+      chain_rep(j,chain_length+nres,symetr)
+     &=chain_rep(j,chain_length+nres,1)
+      enddo
+
+      if (symetr.gt.1) then
+       call permut(symetr)
+       nperm=1
+       do i=1,symetr
+       nperm=nperm*i
+       enddo
+c       do i=1,nperm
+c       write(iout,*) "tabperm", (tabperm(i,kkk),kkk=1,4)
+c       enddo
+       do i=1,nperm
+        cou=0
+        do kkk=1,symetr
+         icha=tabperm(i,kkk)
+c         write (iout,*) i,icha
+         do lll=1,chain_length
+          cou=cou+1
+           if (cou.le.nres) then
+           do j=1,3
+            kupa=mod(lll,chain_length)
+            iprzes=(kkk-1)*chain_length+lll
+            if (kupa.eq.0) kupa=chain_length
+c            write (iout,*) "kupa", kupa
+            cref(j,iprzes,i)=chain_rep(j,kupa,icha)
+            cref(j,iprzes+nres,i)=chain_rep(j,kupa+nres,icha)
+          enddo
+          endif
+         enddo
         enddo
+       enddo
+       endif
+
+C-koniec robienia kopidm
+      do kkk=1,nperm
+      write (iout,*) "nowa struktura", nperm
+      do i=1,nres
+        write (iout,110) restyp(itype(i)),i,cref(1,i,kkk),
+     &cref(2,i,kkk),
+     &cref(3,i,kkk),cref(1,nres+i,kkk),
+     &cref(2,nres+i,kkk),cref(3,nres+i,kkk)
       enddo
+  100 format (//'              alpha-carbon coordinates       ',
+     &          '     centroid coordinates'/
+     1          '       ', 6X,'X',11X,'Y',11X,'Z',
+     &                          10X,'X',11X,'Y',11X,'Z')
+  110 format (a,'(',i3,')',6f12.5)
+       enddo
+
 
       ishift_pdb=ishift
       return

diff --git a/source/cluster/wham/src-M/readrtns.F b/source/cluster/wham/src-M/readrtns.F
index a723920..321e11e 100644 (file)
--- a/source/cluster/wham/src-M/readrtns.F
+++ b/source/cluster/wham/src-M/readrtns.F
@@ -96,7 +96,7 @@ C
       double precision x(maxvar)
       integer itype_pdb(maxres)
       logical seq_comp
-      integer i,j
+      integer i,j,kkk
 C
 C Body
 C
@@ -115,6 +115,7 @@ C Read weights of the subsequent energy terms.
       call reada(weightcard,'WTURN4',wturn4,1.0D0)
       call reada(weightcard,'WTURN6',wturn6,1.0D0)
       call reada(weightcard,'WSTRAIN',wstrain,1.0D0)
+      call reada(weightcard,'WSCCOR',wsccor,1.0D0)
       call reada(weightcard,'WBOND',wbond,1.0D0)
       call reada(weightcard,'WTOR',wtor,1.0D0)
       call reada(weightcard,'WTORD',wtor_d,1.0D0)
@@ -146,9 +147,10 @@ C 12/1/95 Added weight for the multi-body term WCORR
       weights(16)=wvdwpp
       weights(17)=wbond
       weights(18)=scal14
+      weights(19)=wsccor
       write (iout,10) wsc,wscp,welec,wvdwpp,wbond,wang,wscloc,wtor,
      &  wtor_d,wstrain,wel_loc,wcorr,wcorr5,wcorr6,wturn3,
-     &  wturn4,wturn6
+     &  wturn4,wturn6,wsccor
    10 format (/'Energy-term weights (unscaled):'//
      & 'WSCC=   ',f10.6,' (SC-SC)'/
      & 'WSCP=   ',f10.6,' (SC-p)'/
@@ -166,7 +168,9 @@ C 12/1/95 Added weight for the multi-body term WCORR
      & 'WCORR6= ',f10.6,' (multi-body 6th order)'/
      & 'WTURN3= ',f10.6,' (turns, 3rd order)'/
      & 'WTURN4= ',f10.6,' (turns, 4th order)'/
-     & 'WTURN6= ',f10.6,' (turns, 6th order)')
+     & 'WTURN6= ',f10.6,' (turns, 6th order)'/
+     & 'WSCCOR= ',f10.6,' (SC-backbone torsinal correalations)')
+
       if (wcorr4.gt.0.0d0) then
         write (iout,'(/2a/)') 'Local-electrostatic type correlation ',
      &   'between contact pairs of peptide groups'
@@ -207,15 +211,15 @@ C Convert sequence to numeric code
 
       do i=1,nres
 #ifdef PROCOR
-        if (itype(i).eq.21 .or. itype(i+1).eq.21) then
+        if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) then
 #else
-        if (itype(i).eq.21) then
+        if (itype(i).eq.ntyp1) then
 #endif
           itel(i)=0
 #ifdef PROCOR
-        else if (itype(i+1).ne.20) then
+        else if (iabs(itype(i+1)).ne.20) then
 #else
-        else if (itype(i).ne.20) then
+        else if (iabs(itype(i)).ne.20) then
 #endif
           itel(i)=1
         else
@@ -232,8 +236,8 @@ C Convert sequence to numeric code
       nnt=1
       nct=nres
       print *,'NNT=',NNT,' NCT=',NCT
-      if (itype(1).eq.21) nnt=2
-      if (itype(nres).eq.21) nct=nct-1
+      if (itype(1).eq.ntyp1) nnt=2
+      if (itype(nres).eq.ntyp1) nct=nct-1
       if (nstart.lt.nnt) nstart=nnt
       if (nend.gt.nct .or. nend.eq.0) nend=nct
       write (iout,*) "nstart",nstart," nend",nend
@@ -299,9 +303,10 @@ c      endif
           nstart_sup=nnt
           nstart_seq=nnt
           nsup=nct-nnt+1
+          kkk=1
           do i=1,2*nres
             do j=1,3
-              cref(j,i)=c(j,i)
+              cref(j,i,kkk)=c(j,i)
             enddo
           enddo
         endif

diff --git a/source/cluster/wham/src-M/rescode.f b/source/cluster/wham/src-M/rescode.f
index ca0305c..fb68350 100644 (file)
--- a/source/cluster/wham/src-M/rescode.f
+++ b/source/cluster/wham/src-M/rescode.f
@@ -6,7 +6,7 @@
 
       if (itype.eq.0) then
 
-      do i=1,ntyp1
+      do i=-ntyp1,ntyp1
         if (ucase(nam).eq.restyp(i)) then
           rescode=i
           return
@@ -15,7 +15,7 @@
 
       else
 
-      do i=1,ntyp1
+      do i=-ntyp1,ntyp1
         if (nam(1:1).eq.onelet(i)) then
           rescode=i
           return  

diff --git a/source/cluster/wham/src/COMMON.LOCAL b/source/cluster/wham/src/COMMON.LOCAL
index a248d99..5a00bb2 100644 (file)
--- a/source/cluster/wham/src/COMMON.LOCAL
+++ b/source/cluster/wham/src/COMMON.LOCAL
@@ -4,9 +4,10 @@
       integer nlob,loc_start,loc_end,ithet_start,ithet_end,
      & iphi_start,iphi_end,itau_start,itau_end
 C Parameters of the virtual-bond-angle probability distribution
-      common /thetas/ a0thet(ntyp),athet(2,ntyp),bthet(2,ntyp),
-     &  polthet(0:3,ntyp),gthet(3,ntyp),theta0(ntyp),sig0(ntyp),
-     &  sigc0(ntyp)
+      common /thetas/ a0thet(-ntyp:ntyp),athet(2,-ntyp:ntyp,-1:1,-1:1)
+     &  ,bthet(2,-ntyp:ntyp,-1:1,-1:1),
+     &  polthet(0:3,-ntyp:ntyp),gthet(3,-ntyp:ntyp),theta0(-ntyp:ntyp),
+     &sig0(-ntyp:ntyp),  sigc0(-ntyp:ntyp)
 C Parameters of ab initio-derived potential of virtual-bond-angle bending
       integer nthetyp,ntheterm,ntheterm2,ntheterm3,nsingle,ndouble,
      & ithetyp(ntyp1),nntheterm
@@ -26,7 +27,8 @@ C Parameters of ab initio-derived potential of virtual-bond-angle bending
      &  ndouble,nntheterm
 C Parameters of the side-chain probability distribution
       common /sclocal/ dsc(ntyp1),dsc_inv(ntyp1),bsc(maxlob,ntyp),
-     &  censc(3,maxlob,ntyp),gaussc(3,3,maxlob,ntyp),dsc0(ntyp1),
+     &  censc(3,maxlob,-ntyp:ntyp),gaussc(3,3,maxlob,-ntyp:ntyp),
+     &    dsc0(ntyp1),
      &    nlob(ntyp1)
 C Virtual-bond lenghts
       common /peptbond/ vbl,vblinv,vblinv2,vbl_cis,vbl0

diff --git a/source/cluster/wham/src/COMMON.NAMES b/source/cluster/wham/src/COMMON.NAMES
index d42c725..7c5b6ee 100644 (file)
--- a/source/cluster/wham/src/COMMON.NAMES
+++ b/source/cluster/wham/src/COMMON.NAMES
@@ -1,4 +1,4 @@
-      common /names/ restyp(ntyp+1),onelet(ntyp+1)
+      common /names/ restyp(-ntyp1:ntyp1),onelet(-ntyp1:ntyp1)
       character*3 restyp
       character*1 onelet
       character*10 ename,wname

diff --git a/source/cluster/wham/src/COMMON.SCCOR b/source/cluster/wham/src/COMMON.SCCOR
index 0857cd8..1a4aa7f 100644 (file)
--- a/source/cluster/wham/src/COMMON.SCCOR
+++ b/source/cluster/wham/src/COMMON.SCCOR
@@ -4,14 +4,16 @@ cc Parameters of the SCCOR term
      &                 dcostau,dsintau,dtauangle,dcosomicron,
      &                 domicron
       integer nterm_sccor,isccortyp,nsccortyp,nlor_sccor
-      common/sccor/v1sccor(maxterm_sccor,3,20,20),
-     &    v2sccor(maxterm_sccor,3,20,20),
-     &    v0sccor(maxterm_sccor,20),
-     &    vlor1sccor(maxterm_sccor,20,20),
-     &    vlor2sccor(maxterm_sccor,20,20),
-     &    vlor3sccor(maxterm_sccor,20,20),gloc_sc(3,0:maxres2,10),
+      common/sccor/v1sccor(maxterm_sccor,3,-ntyp:ntyp,-ntyp:ntyp),
+     &    v2sccor(maxterm_sccor,3,-ntyp:ntyp,-ntyp:ntyp),
+     &    v0sccor(maxterm_sccor,-ntyp:ntyp,-ntyp:ntyp),
+     &    vlor1sccor(maxterm_sccor,-ntyp:ntyp,-ntyp:ntyp),
+     &    vlor2sccor(maxterm_sccor,-ntyp:ntyp,-ntyp:ntyp),
+     &    vlor3sccor(maxterm_sccor,-ntyp:ntyp,-ntyp:ntyp),
+     &    gloc_sc(3,0:maxres2,10),
      &    dcostau(3,3,3,maxres2),dsintau(3,3,3,maxres2),
      &    dtauangle(3,3,3,maxres2),dcosomicron(3,3,3,maxres2),
      &    domicron(3,3,3,maxres2),
-     &    nterm_sccor(ntyp,ntyp),isccortyp(ntyp),nsccortyp,
+     &    nterm_sccor(-ntyp:ntyp,-ntyp:ntyp),isccortyp(-ntyp:ntyp)
+     &    ,nsccortyp,
      &    nlor_sccor(ntyp,ntyp)

diff --git a/source/cluster/wham/src/COMMON.TORSION b/source/cluster/wham/src/COMMON.TORSION
index 8a12451..4da8585 100644 (file)
--- a/source/cluster/wham/src/COMMON.TORSION
+++ b/source/cluster/wham/src/COMMON.TORSION
@@ -1,25 +1,35 @@
 C Torsional constants of the rotation about virtual-bond dihedral angles
       double precision v1,v2,vlor1,vlor2,vlor3,v0
       integer itortyp,ntortyp,nterm,nlor,nterm_old
-      common/torsion/v0(maxtor,maxtor),v1(maxterm,maxtor,maxtor),
-     &    v2(maxterm,maxtor,maxtor),vlor1(maxlor,maxtor,maxtor),
+      common/torsion/v0(-maxtor:maxtor,-maxtor:maxtor,2),
+     &    v1(maxterm,-maxtor:maxtor,-maxtor:maxtor,2),
+     &    v2(maxterm,-maxtor:maxtor,-maxtor:maxtor,2),
+     &    vlor1(maxlor,maxtor,maxtor),
      &    vlor2(maxlor,maxtor,maxtor),vlor3(maxlor,maxtor,maxtor),
-     &    itortyp(ntyp),ntortyp,nterm(maxtor,maxtor),nlor(maxtor,maxtor) 
+     &    itortyp(-ntyp:ntyp),ntortyp,
+     &    nterm(-maxtor:maxtor,-maxtor:maxtor,2),
+     &    nlor(-maxtor:maxtor,-maxtor:maxtor,2) 
      &    ,nterm_old
 C 6/23/01 - constants for double torsionals
       double precision v1c,v1s,v2c,v2s
       integer ntermd_1,ntermd_2
-      common /torsiond/ v1c(2,maxtermd_1,maxtor,maxtor,maxtor),
-     &    v1s(2,maxtermd_1,maxtor,maxtor,maxtor),
-     &    v2c(maxtermd_2,maxtermd_2,maxtor,maxtor,maxtor),
-     &    v2s(maxtermd_2,maxtermd_2,maxtor,maxtor,maxtor),
-     &    ntermd_1(maxtor,maxtor,maxtor),ntermd_2(maxtor,maxtor,maxtor)
+      common /torsiond/
+     &v1c(2,maxtermd_1,-maxtor:maxtor,-maxtor:maxtor,-maxtor:maxtor,2),
+     &v1s(2,maxtermd_1,-maxtor:maxtor,-maxtor:maxtor,-maxtor:maxtor,2),
+     &v2c(maxtermd_2,maxtermd_2,-maxtor:maxtor,-maxtor:maxtor,
+     & -maxtor:maxtor,2),
+     &v2s(maxtermd_2,maxtermd_2,-maxtor:maxtor,-maxtor:maxtor,
+     &   -maxtor:maxtor,2),
+     &    ntermd_1(-maxtor:maxtor,-maxtor:maxtor,-maxtor:maxtor,2),
+     &    ntermd_2(-maxtor:maxtor,-maxtor:maxtor,-maxtor:maxtor,2)
 C 9/18/99 - added Fourier coeffficients of the expansion of local energy 
 C           surface
       double precision b1,b2,cc,dd,ee,ctilde,dtilde,b1tilde
       integer nloctyp
-      common/fourier/ b1(2,maxtor),b2(2,maxtor),cc(2,2,maxtor),
-     &    dd(2,2,maxtor),ee(2,2,maxtor),ctilde(2,2,maxtor),
-     &    dtilde(2,2,maxtor),b1tilde(2,maxtor),nloctyp
+      common/fourier/ b1(2,-maxtor:maxtor),b2(2,-maxtor:maxtor),
+     &    cc(2,2,-maxtor:maxtor),
+     &    dd(2,2,-maxtor:maxtor),ee(2,2,-maxtor:maxtor),
+     &    ctilde(2,2,-maxtor:maxtor),
+     &    dtilde(2,2,-maxtor:maxtor),b1tilde(2,-maxtor:maxtor),nloctyp
       double precision b
-      common /fourier1/ b(13,maxtor)
+      common /fourier1/ b(13,0:maxtor)

diff --git a/source/cluster/wham/src/chainbuild.f b/source/cluster/wham/src/chainbuild.f
index 5774ba6..1e72ff8 100644 (file)
--- a/source/cluster/wham/src/chainbuild.f
+++ b/source/cluster/wham/src/chainbuild.f
@@ -208,8 +208,8 @@ C
       include 'COMMON.INTERACT'
       dimension xx(3)
 
-      dsci=dsc(itype(i))
-      dsci_inv=dsc_inv(itype(i))
+      dsci=dsc(iabs(itype(i)))
+      dsci_inv=dsc_inv(iabs(itype(i)))
       alphi=alph(i)
       omegi=omeg(i)
       cosalphi=dcos(alphi)

diff --git a/source/cluster/wham/src/contact.f b/source/cluster/wham/src/contact.f
index b17f153..6f01564 100644 (file)
--- a/source/cluster/wham/src/contact.f
+++ b/source/cluster/wham/src/contact.f
@@ -12,9 +12,9 @@
       kkk=3
 c     print *,'nnt=',nnt,' nct=',nct
       do i=nnt+kkk,nct
-        iti=itype(i)
+        iti=iabs(itype(i))
         do j=nnt,i-kkk
-          itj=itype(j)
+          itj=iabs(itype(j))
           if (ipot.ne.4) then
 c           rcomp=sigmaii(iti,itj)+1.0D0
             rcomp=facont*sigmaii(iti,itj)

diff --git a/source/cluster/wham/src/energy_p_new.F b/source/cluster/wham/src/energy_p_new.F
index 636f983..959f6ba 100644 (file)
--- a/source/cluster/wham/src/energy_p_new.F
+++ b/source/cluster/wham/src/energy_p_new.F
@@ -356,8 +356,8 @@ c      include "DIMENSIONS.COMPAR"
 cd    print *,'Entering ELJ nnt=',nnt,' nct=',nct,' expon=',expon
       evdw=0.0D0
       do i=iatsc_s,iatsc_e
-        itypi=itype(i)
-        itypi1=itype(i+1)
+        itypi=iabs(itype(i))
+        itypi1=iabs(itype(i+1))
         xi=c(1,nres+i)
         yi=c(2,nres+i)
         zi=c(3,nres+i)
@@ -370,7 +370,7 @@ C
 cd        write (iout,*) 'i=',i,' iint=',iint,' istart=',istart(i,iint),
 cd   &                  'iend=',iend(i,iint)
           do j=istart(i,iint),iend(i,iint)
-            itypj=itype(j)
+            itypj=iabs(itype(j))
             xj=c(1,nres+j)-xi
             yj=c(2,nres+j)-yi
             zj=c(3,nres+j)-zi
@@ -514,8 +514,8 @@ c      include "DIMENSIONS.COMPAR"
 c     print *,'Entering ELJK nnt=',nnt,' nct=',nct,' expon=',expon
       evdw=0.0D0
       do i=iatsc_s,iatsc_e
-        itypi=itype(i)
-        itypi1=itype(i+1)
+        itypi=iabs(itype(i))
+        itypi1=iabs(itype(i+1))
         xi=c(1,nres+i)
         yi=c(2,nres+i)
         zi=c(3,nres+i)
@@ -524,7 +524,7 @@ C Calculate SC interaction energy.
 C
         do iint=1,nint_gr(i)
           do j=istart(i,iint),iend(i,iint)
-            itypj=itype(j)
+            itypj=iabs(itype(j))
             xj=c(1,nres+j)-xi
             yj=c(2,nres+j)-yi
             zj=c(3,nres+j)-zi
@@ -612,8 +612,8 @@ c     else
 c     endif
       ind=0
       do i=iatsc_s,iatsc_e
-        itypi=itype(i)
-        itypi1=itype(i+1)
+        itypi=iabs(itype(i))
+        itypi1=iabs(itype(i+1))
         xi=c(1,nres+i)
         yi=c(2,nres+i)
         zi=c(3,nres+i)
@@ -627,7 +627,7 @@ C
         do iint=1,nint_gr(i)
           do j=istart(i,iint),iend(i,iint)
             ind=ind+1
-            itypj=itype(j)
+            itypj=iabs(itype(j))
             dscj_inv=vbld_inv(j+nres)
             chi1=chi(itypi,itypj)
             chi2=chi(itypj,itypi)
@@ -736,8 +736,8 @@ c     print *,'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon
 c      if (icall.gt.0) lprn=.true.
       ind=0
       do i=iatsc_s,iatsc_e
-        itypi=itype(i)
-        itypi1=itype(i+1)
+        itypi=iabs(itype(i))
+        itypi1=iabs(itype(i+1))
         xi=c(1,nres+i)
         yi=c(2,nres+i)
         zi=c(3,nres+i)
@@ -757,7 +757,7 @@ c              if (energy_dec) write (iout,'(a6,2i5,0pf7.3,a3)')
 c     &                        'evdw',i,j,evdwij,' ss'
             ELSE
             ind=ind+1
-            itypj=itype(j)
+            itypj=iabs(itype(j))
             dscj_inv=vbld_inv(j+nres)
             sig0ij=sigma(itypi,itypj)
             chi1=chi(itypi,itypj)
@@ -875,8 +875,8 @@ c     print *,'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon
 c      if (icall.gt.0) lprn=.true.
       ind=0
       do i=iatsc_s,iatsc_e
-        itypi=itype(i)
-        itypi1=itype(i+1)
+        itypi=iabs(itype(i))
+        itypi1=iabs(itype(i+1))
         xi=c(1,nres+i)
         yi=c(2,nres+i)
         zi=c(3,nres+i)
@@ -897,7 +897,7 @@ c              if (energy_dec) write (iout,'(a6,2i5,0pf7.3,a3)')
 c     &                        'evdw',i,j,evdwij,' ss'
             ELSE
             ind=ind+1
-            itypj=itype(j)
+            itypj=iabs(itype(j))
             dscj_inv=vbld_inv(j+nres)
             sig0ij=sigma(itypi,itypj)
             r0ij=r0(itypi,itypj)
@@ -2728,7 +2728,7 @@ c     &   " iscp",(iscpstart(i,j),iscpend(i,j),j=1,nscp_gr(i))
         do iint=1,nscp_gr(i)
 
         do j=iscpstart(i,iint),iscpend(i,iint)
-          itypj=itype(j)
+          itypj=iabs(itype(j))
 C Uncomment following three lines for SC-p interactions
 c         xj=c(1,nres+j)-xi
 c         yj=c(2,nres+j)-yi
@@ -2842,7 +2842,8 @@ C 24/11/03 AL: SS bridges handled separately because of introducing a specific
 C    distance and angle dependent SS bond potential.
         if (.not.dyn_ss .and. i.le.nss) then
 C 15/02/13 CC dynamic SSbond - additional check
-        if (ii.gt.nres .and. itype(iii).eq.1 .and. itype(jjj).eq.1) then
+        if (ii.gt.nres .and. iabs(itype(iii)).eq.1 .and.
+     &  iabs( itype(jjj)).eq.1) then
           call ssbond_ene(iii,jjj,eij)
           ehpb=ehpb+2*eij
 cd          write (iout,*) "eij",eij
@@ -2943,7 +2944,7 @@ C
       include 'COMMON.VAR'
       include 'COMMON.IOUNITS'
       double precision erij(3),dcosom1(3),dcosom2(3),gg(3)
-      itypi=itype(i)
+      itypi=iabs(itype(i))
       xi=c(1,nres+i)
       yi=c(2,nres+i)
       zi=c(3,nres+i)
@@ -2951,7 +2952,7 @@ C
       dyi=dc_norm(2,nres+i)
       dzi=dc_norm(3,nres+i)
       dsci_inv=dsc_inv(itypi)
-      itypj=itype(j)
+      itypj=iabs(itype(j))
       dscj_inv=dsc_inv(itypj)
       xj=c(1,nres+j)-xi
       yj=c(2,nres+j)-yi
@@ -3040,7 +3041,7 @@ c
 c 09/18/07 AL: multimodal bond potential based on AM1 CA-SC PMF's included
 c
       do i=nnt,nct
-        iti=itype(i)
+        iti=iabs(itype(i))
         if (iti.ne.10) then
           nbi=nbondterm(iti)
           if (nbi.eq.1) then
@@ -3120,6 +3121,18 @@ c      write (iout,*) ithet_start,ithet_end
 C Zero the energy function and its derivative at 0 or pi.
         call splinthet(theta(i),0.5d0*delta,ss,ssd)
         it=itype(i-1)
+        ichir1=isign(1,itype(i-2))
+        ichir2=isign(1,itype(i))
+         if (itype(i-2).eq.10) ichir1=isign(1,itype(i-1))
+         if (itype(i).eq.10) ichir2=isign(1,itype(i-1))
+         if (itype(i-1).eq.10) then
+          itype1=isign(10,itype(i-2))
+          ichir11=isign(1,itype(i-2))
+          ichir12=isign(1,itype(i-2))
+          itype2=isign(10,itype(i))
+          ichir21=isign(1,itype(i))
+          ichir22=isign(1,itype(i))
+         endif
 c        if (i.gt.ithet_start .and. 
 c     &     (itel(i-1).eq.0 .or. itel(i-2).eq.0)) goto 1215
 c        if (i.gt.3 .and. (i.le.4 .or. itel(i-3).ne.0)) then
@@ -3175,8 +3188,12 @@ C dependent on the adjacent virtual-bond-valence angles (gamma1 & gamma2).
 C In following comments this theta will be referred to as t_c.
         thet_pred_mean=0.0d0
         do k=1,2
-          athetk=athet(k,it)
-          bthetk=bthet(k,it)
+            athetk=athet(k,it,ichir1,ichir2)
+            bthetk=bthet(k,it,ichir1,ichir2)
+          if (it.eq.10) then
+             athetk=athet(k,itype1,ichir11,ichir12)
+             bthetk=bthet(k,itype2,ichir21,ichir22)
+          endif
           thet_pred_mean=thet_pred_mean+athetk*y(k)+bthetk*z(k)
         enddo
 c        write (iout,*) "thet_pred_mean",thet_pred_mean
@@ -3184,8 +3201,16 @@ c        write (iout,*) "thet_pred_mean",thet_pred_mean
         thet_pred_mean=thet_pred_mean*ss+a0thet(it)
 c        write (iout,*) "thet_pred_mean",thet_pred_mean
 C Derivatives of the "mean" values in gamma1 and gamma2.
-        dthetg1=(-athet(1,it)*y(2)+athet(2,it)*y(1))*ss
-        dthetg2=(-bthet(1,it)*z(2)+bthet(2,it)*z(1))*ss
+        dthetg1=(-athet(1,it,ichir1,ichir2)*y(2)
+     &+athet(2,it,ichir1,ichir2)*y(1))*ss
+         dthetg2=(-bthet(1,it,ichir1,ichir2)*z(2)
+     &          +bthet(2,it,ichir1,ichir2)*z(1))*ss
+         if (it.eq.10) then
+      dthetg1=(-athet(1,itype1,ichir11,ichir12)*y(2)
+     &+athet(2,itype1,ichir11,ichir12)*y(1))*ss
+        dthetg2=(-bthet(1,itype2,ichir21,ichir22)*z(2)
+     &         +bthet(2,itype2,ichir21,ichir22)*z(1))*ss
+         endif
         if (theta(i).gt.pi-delta) then
           call theteng(pi-delta,thet_pred_mean,theta0(it),f0,fprim0,
      &         E_tc0)
@@ -3355,11 +3380,14 @@ C
       etheta=0.0D0
 c      write (iout,*) "ithetyp",(ithetyp(i),i=1,ntyp1)
       do i=ithet_start,ithet_end
+         if (itype(i-1).eq.ntyp1) cycle
+         if (iabs(itype(i+1)).eq.20) iblock=2
+         if (iabs(itype(i+1)).ne.20) iblock=1
         dethetai=0.0d0
         dephii=0.0d0
         dephii1=0.0d0
         theti2=0.5d0*theta(i)
-        ityp2=ithetyp(itype(i-1))
+        ityp2=ithetyp((itype(i-1)))
         do k=1,nntheterm
           coskt(k)=dcos(k*theti2)
           sinkt(k)=dsin(k*theti2)
@@ -3371,7 +3399,7 @@ c      write (iout,*) "ithetyp",(ithetyp(i),i=1,ntyp1)
 #else
           phii=phi(i)
 #endif
-          ityp1=ithetyp(itype(i-2))
+          ityp1=ithetyp((itype(i-2)))
           do k=1,nsingle
             cosph1(k)=dcos(k*phii)
             sinph1(k)=dsin(k*phii)
@@ -3392,7 +3420,7 @@ c      write (iout,*) "ithetyp",(ithetyp(i),i=1,ntyp1)
 #else
           phii1=phi(i+1)
 #endif
-          ityp3=ithetyp(itype(i))
+          ityp3=ithetyp((itype(i)))
           do k=1,nsingle
             cosph2(k)=dcos(k*phii1)
             sinph2(k)=dsin(k*phii1)
@@ -3408,7 +3436,7 @@ c      write (iout,*) "ithetyp",(ithetyp(i),i=1,ntyp1)
 c        write (iout,*) "i",i," ityp1",itype(i-2),ityp1,
 c     &   " ityp2",itype(i-1),ityp2," ityp3",itype(i),ityp3
 c        call flush(iout)
-        ethetai=aa0thet(ityp1,ityp2,ityp3)
+        ethetai=aa0thet(ityp1,ityp2,ityp3,iblock)
         do k=1,ndouble
           do l=1,k-1
             ccl=cosph1(l)*cosph2(k-l)
@@ -3430,11 +3458,12 @@ c        call flush(iout)
         enddo
         endif
         do k=1,ntheterm
-          ethetai=ethetai+aathet(k,ityp1,ityp2,ityp3)*sinkt(k)
-          dethetai=dethetai+0.5d0*k*aathet(k,ityp1,ityp2,ityp3)
+          ethetai=ethetai+aathet(k,ityp1,ityp2,ityp3,iblock)*sinkt(k)
+          dethetai=dethetai+0.5d0*k*aathet(k,ityp1,ityp2,ityp3,iblock)
      &      *coskt(k)
           if (lprn)
-     &    write (iout,*) "k",k," aathet",aathet(k,ityp1,ityp2,ityp3),
+     &    write (iout,*) "k",k," aathet"
+     &       ,aathet(k,ityp1,ityp2,ityp3,iblock),
      &     " ethetai",ethetai
         enddo
         if (lprn) then
@@ -3453,24 +3482,24 @@ c        call flush(iout)
         endif
         do m=1,ntheterm2
           do k=1,nsingle
-            aux=bbthet(k,m,ityp1,ityp2,ityp3)*cosph1(k)
-     &         +ccthet(k,m,ityp1,ityp2,ityp3)*sinph1(k)
-     &         +ddthet(k,m,ityp1,ityp2,ityp3)*cosph2(k)
-     &         +eethet(k,m,ityp1,ityp2,ityp3)*sinph2(k)
+            aux=bbthet(k,m,ityp1,ityp2,ityp3,iblock)*cosph1(k)
+     &         +ccthet(k,m,ityp1,ityp2,ityp3,iblock)*sinph1(k)
+     &         +ddthet(k,m,ityp1,ityp2,ityp3,iblock)*cosph2(k)
+     &         +eethet(k,m,ityp1,ityp2,ityp3,iblock)*sinph2(k)
             ethetai=ethetai+sinkt(m)*aux
             dethetai=dethetai+0.5d0*m*aux*coskt(m)
             dephii=dephii+k*sinkt(m)*(
-     &          ccthet(k,m,ityp1,ityp2,ityp3)*cosph1(k)-
-     &          bbthet(k,m,ityp1,ityp2,ityp3)*sinph1(k))
+     &          ccthet(k,m,ityp1,ityp2,ityp3,iblock)*cosph1(k)-
+     &          bbthet(k,m,ityp1,ityp2,ityp3,iblock)*sinph1(k))
             dephii1=dephii1+k*sinkt(m)*(
-     &          eethet(k,m,ityp1,ityp2,ityp3)*cosph2(k)-
-     &          ddthet(k,m,ityp1,ityp2,ityp3)*sinph2(k))
+     &          eethet(k,m,ityp1,ityp2,ityp3,iblock)*cosph2(k)-
+     &          ddthet(k,m,ityp1,ityp2,ityp3,iblock)*sinph2(k))
             if (lprn)
      &      write (iout,*) "m",m," k",k," bbthet",
-     &         bbthet(k,m,ityp1,ityp2,ityp3)," ccthet",
-     &         ccthet(k,m,ityp1,ityp2,ityp3)," ddthet",
-     &         ddthet(k,m,ityp1,ityp2,ityp3)," eethet",
-     &         eethet(k,m,ityp1,ityp2,ityp3)," ethetai",ethetai
+     &         bbthet(k,m,ityp1,ityp2,ityp3,iblock)," ccthet",
+     &         ccthet(k,m,ityp1,ityp2,ityp3,iblock)," ddthet",
+     &         ddthet(k,m,ityp1,ityp2,ityp3,iblock)," eethet",
+     &         eethet(k,m,ityp1,ityp2,ityp3,iblock)," ethetai",ethetai
           enddo
         enddo
         if (lprn)
@@ -3478,28 +3507,29 @@ c        call flush(iout)
         do m=1,ntheterm3
           do k=2,ndouble
             do l=1,k-1
-              aux=ffthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)+
-     &            ffthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l)+
-     &            ggthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)+
-     &            ggthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)
+              aux=ffthet(l,k,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(l,k)+
+     &            ffthet(k,l,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(k,l)+
+     &            ggthet(l,k,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(l,k)+
+     &            ggthet(k,l,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(k,l)
               ethetai=ethetai+sinkt(m)*aux
               dethetai=dethetai+0.5d0*m*coskt(m)*aux
               dephii=dephii+l*sinkt(m)*(
-     &           -ffthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)-
-     &            ffthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)+
-     &            ggthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)+
-     &            ggthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l))
+     &           -ffthet(l,k,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(l,k)-
+     &            ffthet(k,l,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(k,l)+
+     &            ggthet(l,k,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(l,k)+
+     &            ggthet(k,l,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(k,l))
               dephii1=dephii1+(k-l)*sinkt(m)*(
-     &           -ffthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)+
-     &            ffthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)+
-     &            ggthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)-
-     &            ggthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l))
+     &           -ffthet(l,k,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(l,k)+
+     &            ffthet(k,l,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(k,l)+
+     &            ggthet(l,k,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(l,k)-
+     &            ggthet(k,l,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(k,l))
               if (lprn) then
               write (iout,*) "m",m," k",k," l",l," ffthet",
-     &            ffthet(l,k,m,ityp1,ityp2,ityp3),
-     &            ffthet(k,l,m,ityp1,ityp2,ityp3)," ggthet",
-     &            ggthet(l,k,m,ityp1,ityp2,ityp3),
-     &            ggthet(k,l,m,ityp1,ityp2,ityp3)," ethetai",ethetai
+     &            ffthet(l,k,m,ityp1,ityp2,ityp3,iblock),
+     &            ffthet(k,l,m,ityp1,ityp2,ityp3,iblock)," ggthet",
+     &            ggthet(l,k,m,ityp1,ityp2,ityp3,iblock),
+     &            ggthet(k,l,m,ityp1,ityp2,ityp3,iblock)," ethetai",
+     &            ethetai
               write (iout,*) cosph1ph2(l,k)*sinkt(m),
      &            cosph1ph2(k,l)*sinkt(m),
      &            sinph1ph2(l,k)*sinkt(m),sinph1ph2(k,l)*sinkt(m)
@@ -3546,7 +3576,7 @@ c     write (iout,'(a)') 'ESC'
       do i=loc_start,loc_end
         it=itype(i)
         if (it.eq.10) goto 1
-        nlobit=nlob(it)
+        nlobit=nlob(iabs(it))
 c       print *,'i=',i,' it=',it,' nlobit=',nlobit
 c       write (iout,*) 'i=',i,' ssa=',ssa,' ssad=',ssad
         theti=theta(i+1)-pipol
@@ -3701,7 +3731,7 @@ C Compute the contribution to SC energy and derivatives
         do iii=-1,1
 
           do j=1,nlobit
-            expfac=dexp(bsc(j,it)-0.5D0*contr(j,iii)+emin)
+            expfac=dexp(bsc(j,iabs(it))-0.5D0*contr(j,iii)+emin)
 cd          print *,'j=',j,' expfac=',expfac
             escloc_i=escloc_i+expfac
             do k=1,3
@@ -3782,7 +3812,7 @@ C Compute the contribution to SC energy and derivatives
 
       dersc12=0.0d0
       do j=1,nlobit
-        expfac=dexp(bsc(j,it)-0.5D0*contr(j)+emin)
+        expfac=dexp(bsc(j,iabs(it))-0.5D0*contr(j)+emin)
         escloc_i=escloc_i+expfac
         do k=1,2
           dersc(k)=dersc(k)+Ax(k,j)*expfac
@@ -3844,7 +3874,7 @@ C
         cosfac=dsqrt(cosfac2)
         sinfac2=0.5d0/(1.0d0-costtab(i+1))
         sinfac=dsqrt(sinfac2)
-        it=itype(i)
+        it=iabs(itype(i))
         if (it.eq.10) goto 1
 c
 C  Compute the axes of tghe local cartesian coordinates system; store in
@@ -3862,7 +3892,7 @@ C     &   dc_norm(3,i+nres)
           y_prime(j) = (dc_norm(j,i) + dc_norm(j,i-1))*sinfac
         enddo
         do j = 1,3
-          z_prime(j) = -uz(j,i-1)
+          z_prime(j) = -uz(j,i-1)*dsign(1.0d0,dfloat(itype(i)))
         enddo     
 c       write (2,*) "i",i
 c       write (2,*) "x_prime",(x_prime(j),j=1,3)
@@ -3885,16 +3915,18 @@ c
           xx = xx + x_prime(j)*dc_norm(j,i+nres)
           yy = yy + y_prime(j)*dc_norm(j,i+nres)
           zz = zz + z_prime(j)*dc_norm(j,i+nres)
+          zz = zz + z_prime(j)*dc_norm(j,i+nres)
         enddo
 
         xxtab(i)=xx
         yytab(i)=yy
         zztab(i)=zz
+
 C
 C Compute the energy of the ith side cbain
 C
 c        write (2,*) "xx",xx," yy",yy," zz",zz
-        it=itype(i)
+        it=iabs(itype(i))
         do j = 1,65
           x(j) = sc_parmin(j,it) 
         enddo
@@ -4073,8 +4105,10 @@ c     &   (dC_norm(j,i-1),j=1,3)," vbld_inv",vbld_inv(i+1),vbld_inv(i)
          dZZ_Ci1(k)=0.0d0
          dZZ_Ci(k)=0.0d0
          do j=1,3
-           dZZ_Ci(k)=dZZ_Ci(k)-uzgrad(j,k,2,i-1)*dC_norm(j,i+nres)
-           dZZ_Ci1(k)=dZZ_Ci1(k)-uzgrad(j,k,1,i-1)*dC_norm(j,i+nres)
+           dZZ_Ci(k)=dZZ_Ci(k)-uzgrad(j,k,2,i-1)
+     &      *dsign(1.0d0,dfloat(itype(i)))*dC_norm(j,i+nres)
+           dZZ_Ci1(k)=dZZ_Ci1(k)-uzgrad(j,k,1,i-1)
+     & *dsign(1.0d0,dfloat(itype(i)))*dC_norm(j,i+nres)
          enddo
           
          dXX_XYZ(k)=vbld_inv(i+nres)*(x_prime(k)-xx*dC_norm(k,i+nres))
@@ -4310,14 +4344,19 @@ c      lprn=.true.
       etors=0.0D0
       do i=iphi_start,iphi_end
         if (itel(i-2).eq.0 .or. itel(i-1).eq.0) goto 1215
+         if (iabs(itype(i)).eq.20) then
+         iblock=2
+         else
+         iblock=1
+         endif
         itori=itortyp(itype(i-2))
         itori1=itortyp(itype(i-1))
         phii=phi(i)
         gloci=0.0D0
 C Regular cosine and sine terms
-        do j=1,nterm(itori,itori1)
-          v1ij=v1(j,itori,itori1)
-          v2ij=v2(j,itori,itori1)
+        do j=1,nterm(itori,itori1,iblock)
+          v1ij=v1(j,itori,itori1,iblock)
+          v2ij=v2(j,itori,itori1,iblock)
           cosphi=dcos(j*phii)
           sinphi=dsin(j*phii)
           etors=etors+v1ij*cosphi+v2ij*sinphi
@@ -4330,7 +4369,7 @@ C          [v2 cos(phi/2)+v3 sin(phi/2)]^2 + 1
 C
         cosphi=dcos(0.5d0*phii)
         sinphi=dsin(0.5d0*phii)
-        do j=1,nlor(itori,itori1)
+        do j=1,nlor(itori,itori1,iblock)
           vl1ij=vlor1(j,itori,itori1)
           vl2ij=vlor2(j,itori,itori1)
           vl3ij=vlor3(j,itori,itori1)
@@ -4341,11 +4380,11 @@ C
           gloci=gloci+vl1ij*(vl3ij*cosphi-vl2ij*sinphi)*pom
         enddo
 C Subtract the constant term
-        etors=etors-v0(itori,itori1)
+        etors=etors-v0(itori,itori1,iblock)
         if (lprn)
      &  write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
      &  restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
-     &  (v1(j,itori,itori1),j=1,6),(v2(j,itori,itori1),j=1,6)
+     &  (v1(j,itori,itori1,1),j=1,6),(v2(j,itori,itori1,1),j=1,6)
         gloc(i-3,icg)=gloc(i-3,icg)+wtor*fact*gloci
 c       write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg)
  1215   continue
@@ -4406,12 +4445,14 @@ c     lprn=.true.
         phii1=phi(i+1)
         gloci1=0.0D0
         gloci2=0.0D0
+        iblock=1
+        if (iabs(itype(i+1)).eq.20) iblock=2
 C Regular cosine and sine terms
-        do j=1,ntermd_1(itori,itori1,itori2)
-          v1cij=v1c(1,j,itori,itori1,itori2)
-          v1sij=v1s(1,j,itori,itori1,itori2)
-          v2cij=v1c(2,j,itori,itori1,itori2)
-          v2sij=v1s(2,j,itori,itori1,itori2)
+       do j=1,ntermd_1(itori,itori1,itori2,iblock)
+          v1cij=v1c(1,j,itori,itori1,itori2,iblock)
+          v1sij=v1s(1,j,itori,itori1,itori2,iblock)
+          v2cij=v1c(2,j,itori,itori1,itori2,iblock)
+          v2sij=v1s(2,j,itori,itori1,itori2,iblock)
           cosphi1=dcos(j*phii)
           sinphi1=dsin(j*phii)
           cosphi2=dcos(j*phii1)
@@ -4421,12 +4462,12 @@ C Regular cosine and sine terms
           gloci1=gloci1+j*(v1sij*cosphi1-v1cij*sinphi1)
           gloci2=gloci2+j*(v2sij*cosphi2-v2cij*sinphi2)
         enddo
-        do k=2,ntermd_2(itori,itori1,itori2)
+        do k=2,ntermd_2(itori,itori1,itori2,iblock)
           do l=1,k-1
-            v1cdij = v2c(k,l,itori,itori1,itori2)
-            v2cdij = v2c(l,k,itori,itori1,itori2)
-            v1sdij = v2s(k,l,itori,itori1,itori2)
-            v2sdij = v2s(l,k,itori,itori1,itori2)
+            v1cdij = v2c(k,l,itori,itori1,itori2,iblock)
+            v2cdij = v2c(l,k,itori,itori1,itori2,iblock)
+            v1sdij = v2s(k,l,itori,itori1,itori2,iblock)
+            v2sdij = v2s(l,k,itori,itori1,itori2,iblock)
             cosphi1p2=dcos(l*phii+(k-l)*phii1)
             cosphi1m2=dcos(l*phii-(k-l)*phii1)
             sinphi1p2=dsin(l*phii+(k-l)*phii1)
@@ -4494,14 +4535,14 @@ c   2 = Ca...Ca...Ca...SC
 c   3 = SC...Ca...Ca...SCi
         gloci=0.0D0
         if (((intertyp.eq.3).and.((itype(i-2).eq.10).or.
-     &      (itype(i-1).eq.10).or.(itype(i-2).eq.21).or.
-     &      (itype(i-1).eq.21)))
+     &      (itype(i-1).eq.10).or.(itype(i-2).eq.ntyp1).or.
+     &      (itype(i-1).eq.ntyp1)))
      &    .or. ((intertyp.eq.1).and.((itype(i-2).eq.10)
-     &     .or.(itype(i-2).eq.21)))
+     &     .or.(itype(i-2).eq.ntyp1)))
      &    .or.((intertyp.eq.2).and.((itype(i-1).eq.10).or.
-     &      (itype(i-1).eq.21)))) cycle
-        if ((intertyp.eq.2).and.(i.eq.4).and.(itype(1).eq.21)) cycle
-        if ((intertyp.eq.1).and.(i.eq.nres).and.(itype(nres).eq.21))
+     &      (itype(i-1).eq.ntyp1)))) cycle
+        if ((intertyp.eq.2).and.(i.eq.4).and.(itype(1).eq.ntyp1)) cycle
+        if ((intertyp.eq.1).and.(i.eq.nres).and.(itype(nres).eq.ntyp1))
      & cycle
         do j=1,nterm_sccor(isccori,isccori1)
           v1ij=v1sccor(j,intertyp,isccori,isccori1)

diff --git a/source/cluster/wham/src/include_unres/COMMON.LOCAL b/source/cluster/wham/src/include_unres/COMMON.LOCAL
index 1d0f3aa..b31a487 100644 (file)
--- a/source/cluster/wham/src/include_unres/COMMON.LOCAL
+++ b/source/cluster/wham/src/include_unres/COMMON.LOCAL
@@ -4,9 +4,10 @@
       integer nlob,loc_start,loc_end,ithet_start,ithet_end,
      & iphi_start,iphi_end
 C Parameters of the virtual-bond-angle probability distribution
-      common /thetas/ a0thet(ntyp),athet(2,ntyp),bthet(2,ntyp),
-     &  polthet(0:3,ntyp),gthet(3,ntyp),theta0(ntyp),sig0(ntyp),
-     &  sigc0(ntyp)
+      common /thetas/ a0thet(-ntyp:ntyp),athet(2,-ntyp:ntyp,-1:1,-1:1)
+     &  ,bthet(2,-ntyp:ntyp,-1:1,-1:1),
+     &  polthet(0:3,-ntyp:ntyp),gthet(3,-ntyp:ntyp),theta0(-ntyp:ntyp),
+     &sig0(-ntyp:ntyp),  sigc0(-ntyp:ntyp)
 C Parameters of ab initio-derived potential of virtual-bond-angle bending
       integer nthetyp,ntheterm,ntheterm2,ntheterm3,nsingle,ndouble,
      & ithetyp(ntyp1),nntheterm
@@ -26,7 +27,8 @@ C Parameters of ab initio-derived potential of virtual-bond-angle bending
      &  ndouble,nntheterm
 C Parameters of the side-chain probability distribution
       common /sclocal/ dsc(ntyp1),dsc_inv(ntyp1),bsc(maxlob,ntyp),
-     &  censc(3,maxlob,ntyp),gaussc(3,3,maxlob,ntyp),dsc0(ntyp1),
+     &  censc(3,maxlob,-ntyp:ntyp),gaussc(3,3,maxlob,-ntyp:ntyp),
+     &    dsc0(ntyp1)
      &    nlob(ntyp1)
 C Virtual-bond lenghts
       common /peptbond/ vbl,vblinv,vblinv2,vbl_cis,vbl0

diff --git a/source/cluster/wham/src/include_unres/COMMON.NAMES b/source/cluster/wham/src/include_unres/COMMON.NAMES
index a266339..1fdfd4f 100644 (file)
--- a/source/cluster/wham/src/include_unres/COMMON.NAMES
+++ b/source/cluster/wham/src/include_unres/COMMON.NAMES
@@ -1,6 +1,6 @@
       character*3 restyp
       character*1 onelet
-      common /names/ restyp(ntyp+1),onelet(ntyp+1)
+      common /names/ restyp(-ntyp1:ntyp1),onelet(-ntyp1:ntyp1)
       character*10 ename,wname
       integer nprint_ene,print_order
       common /namterm/ ename(max_ene),wname(max_ene),nprint_ene,

diff --git a/source/cluster/wham/src/include_unres/COMMON.TORSION b/source/cluster/wham/src/include_unres/COMMON.TORSION
index 8a12451..8473670 100644 (file)
--- a/source/cluster/wham/src/include_unres/COMMON.TORSION
+++ b/source/cluster/wham/src/include_unres/COMMON.TORSION
@@ -1,25 +1,34 @@
 C Torsional constants of the rotation about virtual-bond dihedral angles
       double precision v1,v2,vlor1,vlor2,vlor3,v0
       integer itortyp,ntortyp,nterm,nlor,nterm_old
-      common/torsion/v0(maxtor,maxtor),v1(maxterm,maxtor,maxtor),
-     &    v2(maxterm,maxtor,maxtor),vlor1(maxlor,maxtor,maxtor),
+      common/torsion/v0(-maxtor:maxtor,-maxtor:maxtor,2),
+     &    v1(maxterm,-maxtor:maxtor,-maxtor:maxtor,2),
+     &    v2(maxterm,-maxtor:maxtor,-maxtor:maxtor,2),
+     &    vlor1(maxlor,maxtor,maxtor),     
      &    vlor2(maxlor,maxtor,maxtor),vlor3(maxlor,maxtor,maxtor),
-     &    itortyp(ntyp),ntortyp,nterm(maxtor,maxtor),nlor(maxtor,maxtor) 
-     &    ,nterm_old
+     &    itortyp(-ntyp:ntyp),ntortyp,
+     &    nterm(-maxtor:maxtor,-maxtor:maxtor,2),
+     &    nlor(-maxtor:maxtor,-maxtor:maxtor,2)
 C 6/23/01 - constants for double torsionals
       double precision v1c,v1s,v2c,v2s
       integer ntermd_1,ntermd_2
-      common /torsiond/ v1c(2,maxtermd_1,maxtor,maxtor,maxtor),
-     &    v1s(2,maxtermd_1,maxtor,maxtor,maxtor),
-     &    v2c(maxtermd_2,maxtermd_2,maxtor,maxtor,maxtor),
-     &    v2s(maxtermd_2,maxtermd_2,maxtor,maxtor,maxtor),
-     &    ntermd_1(maxtor,maxtor,maxtor),ntermd_2(maxtor,maxtor,maxtor)
+      common /torsiond/
+     &v1c(2,maxtermd_1,-maxtor:maxtor,-maxtor:maxtor,-maxtor:maxtor,2),
+     &v1s(2,maxtermd_1,-maxtor:maxtor,-maxtor:maxtor,-maxtor:maxtor,2),
+     &v2c(maxtermd_2,maxtermd_2,-maxtor:maxtor,-maxtor:maxtor,
+     & -maxtor:maxtor,2),
+     &v2s(maxtermd_2,maxtermd_2,-maxtor:maxtor,-maxtor:maxtor,
+     &   -maxtor:maxtor,2),
+     &    ntermd_1(-maxtor:maxtor,-maxtor:maxtor,-maxtor:maxtor,2),
+     &    ntermd_2(-maxtor:maxtor,-maxtor:maxtor,-maxtor:maxtor,2)
 C 9/18/99 - added Fourier coeffficients of the expansion of local energy 
 C           surface
       double precision b1,b2,cc,dd,ee,ctilde,dtilde,b1tilde
       integer nloctyp
-      common/fourier/ b1(2,maxtor),b2(2,maxtor),cc(2,2,maxtor),
-     &    dd(2,2,maxtor),ee(2,2,maxtor),ctilde(2,2,maxtor),
-     &    dtilde(2,2,maxtor),b1tilde(2,maxtor),nloctyp
-      double precision b
+      common/fourier/ b1(2,-maxtor:maxtor),b2(2,-maxtor:maxtor),
+     &    cc(2,2,-maxtor:maxtor),
+     &    dd(2,2,-maxtor:maxtor),ee(2,2,-maxtor:maxtor),
+     &    ctilde(2,2,-maxtor:maxtor),
+     &    dtilde(2,2,-maxtor:maxtor),b1tilde(2,-maxtor:maxtor),nloctyp      
+       double precision b
       common /fourier1/ b(13,maxtor)

diff --git a/source/cluster/wham/src/initialize_p.F b/source/cluster/wham/src/initialize_p.F
index f8b9426..2f93a35 100644 (file)
--- a/source/cluster/wham/src/initialize_p.F
+++ b/source/cluster/wham/src/initialize_p.F
@@ -100,9 +100,13 @@ C
        sigii(i)=0.0D0
        rr0(i)=0.0D0
        a0thet(i)=0.0D0
-       do j=1,2
-         athet(j,i)=0.0D0
-         bthet(j,i)=0.0D0
+        do j=1,2
+         do ichir1=-1,1
+          do ichir2=-1,1
+          athet(j,i,ichir1,ichir2)=0.0D0
+          bthet(j,i,ichir1,ichir2)=0.0D0
+          enddo
+         enddo
         enddo
        do j=0,3
          polthet(j,i)=0.0D0
@@ -128,15 +132,37 @@ C
       enddo
       nlob(ntyp1)=0
       dsc(ntyp1)=0.0D0
-      do i=1,maxtor
+      do i=-maxtor,maxtor
        itortyp(i)=0
-       do j=1,maxtor
-         do k=1,maxterm
-           v1(k,j,i)=0.0D0
-           v2(k,j,i)=0.0D0
-          enddo
+       do iblock=1,2
+        do j=-maxtor,maxtor
+          do k=1,maxterm
+            v1(k,j,i,iblock)=0.0D0
+            v2(k,j,i,iblock)=0.0D0
+           enddo
+         enddo
         enddo
       enddo
+      do iblock=1,2
+       do i=-maxtor,maxtor
+        do j=-maxtor,maxtor
+         do k=-maxtor,maxtor
+          do l=1,maxtermd_1
+            v1c(1,l,i,j,k,iblock)=0.0D0
+            v1s(1,l,i,j,k,iblock)=0.0D0
+            v1c(2,l,i,j,k,iblock)=0.0D0
+            v1s(2,l,i,j,k,iblock)=0.0D0
+          enddo !l
+          do l=1,maxtermd_2
+           do m=1,maxtermd_2
+            v2c(m,l,i,j,k,iblock)=0.0D0
+            v2s(m,l,i,j,k,iblock)=0.0D0
+           enddo !m
+          enddo !l
+        enddo !k
+       enddo !j
+      enddo !i
+      enddo !iblock
       do i=1,maxres
        itype(i)=0
        itel(i)=0
@@ -217,9 +243,13 @@ c-------------------------------------------------------------------------
       include 'COMMON.NAMES'
       include 'COMMON.FFIELD'
       data restyp /
+     &'DD' ,'DPR','DLY','DAR','DHI','DAS','DGL','DSG','DGN','DSN','DTH',
+     &'DYY','DAL','DTY','DTR','DVA','DLE','DIL','DPN','MED','DCY','ZER',
      &'CYS','MET','PHE','ILE','LEU','VAL','TRP','TYR','ALA','GLY','THR',
      &'SER','GLN','ASN','GLU','ASP','HIS','ARG','LYS','PRO','D'/
       data onelet /
+     &'z','p','k','r','h','d','e','n','q','s','t','g',
+     &'a','y','w','v','l','i','f','m','c','x',
      &'C','M','F','I','L','V','W','Y','A','G','T',
      &'S','Q','N','E','D','H','R','K','P','X'/
       data potname /'LJ','LJK','BP','GB','GBV'/

diff --git a/source/cluster/wham/src/parmread.F b/source/cluster/wham/src/parmread.F
index 656d219..f0b0ac6 100644 (file)
--- a/source/cluster/wham/src/parmread.F
+++ b/source/cluster/wham/src/parmread.F
@@ -18,7 +18,7 @@ C
       include 'COMMON.SCCOR'
       include 'COMMON.SCROT'
       character*1 t1,t2,t3
-      character*1 onelett(4) /"G","A","P","D"/
+      character*1 onelett(-2:2) /"p","a","G","A","P"/
       logical lprint
       dimension blower(3,3,maxlob)
       double precision ip,mp
@@ -78,12 +78,47 @@ C Read the parameters of the probability distribution/energy expression
 C of the virtual-bond valence angles theta
 C
       do i=1,ntyp
-        read (ithep,*) a0thet(i),(athet(j,i),j=1,2),(bthet(j,i),j=1,2)
+        read (ithep,*) a0thet(i),(athet(j,i,1,1),j=1,2),
+     &    (bthet(j,i,1,1),j=1,2)
         read (ithep,*) (polthet(j,i),j=0,3)
        read (ithep,*) (gthet(j,i),j=1,3)
        read (ithep,*) theta0(i),sig0(i),sigc0(i)
        sigc0(i)=sigc0(i)**2
       enddo
+      do i=1,ntyp
+      athet(1,i,1,-1)=athet(1,i,1,1)
+      athet(2,i,1,-1)=athet(2,i,1,1)
+      bthet(1,i,1,-1)=-bthet(1,i,1,1)
+      bthet(2,i,1,-1)=-bthet(2,i,1,1)
+      athet(1,i,-1,1)=-athet(1,i,1,1)
+      athet(2,i,-1,1)=-athet(2,i,1,1)
+      bthet(1,i,-1,1)=bthet(1,i,1,1)
+      bthet(2,i,-1,1)=bthet(2,i,1,1)
+      enddo
+      do i=-ntyp,-1
+      a0thet(i)=a0thet(-i)
+      athet(1,i,-1,-1)=athet(1,-i,1,1)
+      athet(2,i,-1,-1)=-athet(2,-i,1,1)
+      bthet(1,i,-1,-1)=bthet(1,-i,1,1)
+      bthet(2,i,-1,-1)=-bthet(2,-i,1,1)
+      athet(1,i,-1,1)=athet(1,-i,1,1)
+      athet(2,i,-1,1)=-athet(2,-i,1,1)
+      bthet(1,i,-1,1)=-bthet(1,-i,1,1)
+      bthet(2,i,-1,1)=bthet(2,-i,1,1)
+      athet(1,i,1,-1)=-athet(1,-i,1,1)
+      athet(2,i,1,-1)=athet(2,-i,1,1)
+      bthet(1,i,1,-1)=bthet(1,-i,1,1)
+      bthet(2,i,1,-1)=-bthet(2,-i,1,1)
+      theta0(i)=theta0(-i)
+      sig0(i)=sig0(-i)
+      sigc0(i)=sigc0(-i)
+       do j=0,3
+        polthet(j,i)=polthet(j,-i)
+       enddo
+       do j=1,3
+         gthet(j,i)=gthet(j,-i)
+       enddo
+      enddo
       close (ithep)
       if (lprint) then
 c       write (iout,'(a)') 
@@ -119,7 +154,8 @@ c       enddo
      & '   b1*10^1    ','    b2*10^1   '        
         do i=1,ntyp
           write(iout,'(a3,1h&,2x,5(f8.3,1h&))') restyp(i),
-     &        a0thet(i),(100*athet(j,i),j=1,2),(10*bthet(j,i),j=1,2)
+     &        a0thet(i),(100*athet(j,i,1,1),j=1,2),
+     &        (10*bthet(j,i,1,1),j=1,2)
         enddo
        write (iout,'(/a/9x,5a/79(1h-))') 
      & 'Parameters of the expression for sigma(theta_c):',
@@ -147,46 +183,55 @@ C
      &  ntheterm3,nsingle,ndouble
       nntheterm=max0(ntheterm,ntheterm2,ntheterm3)
       read (ithep,*) (ithetyp(i),i=1,ntyp1)
-      do i=1,maxthetyp
-        do j=1,maxthetyp
-          do k=1,maxthetyp
-            aa0thet(i,j,k)=0.0d0
+      do i=-ntyp1,-1
+        ithetyp(i)=-ithetyp(-i)
+      enddo
+      do iblock=1,2
+      do i=-maxthetyp,maxthetyp
+        do j=-maxthetyp,maxthetyp
+          do k=-maxthetyp,maxthetyp
+            aa0thet(i,j,k,iblock)=0.0d0
             do l=1,ntheterm
-              aathet(l,i,j,k)=0.0d0
+              aathet(l,i,j,k,iblock)=0.0d0
             enddo
             do l=1,ntheterm2
               do m=1,nsingle
-                bbthet(m,l,i,j,k)=0.0d0
-                ccthet(m,l,i,j,k)=0.0d0
-                ddthet(m,l,i,j,k)=0.0d0
-                eethet(m,l,i,j,k)=0.0d0
+                bbthet(m,l,i,j,k,iblock)=0.0d0
+                ccthet(m,l,i,j,k,iblock)=0.0d0
+                ddthet(m,l,i,j,k,iblock)=0.0d0
+                eethet(m,l,i,j,k,iblock)=0.0d0
               enddo
             enddo
             do l=1,ntheterm3
               do m=1,ndouble
                 do mm=1,ndouble
-                 ffthet(mm,m,l,i,j,k)=0.0d0
-                 ggthet(mm,m,l,i,j,k)=0.0d0
+                 ffthet(mm,m,l,i,j,k,iblock)=0.0d0
+                 ggthet(mm,m,l,i,j,k,iblock)=0.0d0
                 enddo
               enddo
             enddo
           enddo
         enddo
       enddo
-      do i=1,nthetyp
-        do j=1,nthetyp
-          do k=1,nthetyp
-            read (ithep,'(3a)') res1,res2,res3
-            read (ithep,*) aa0thet(i,j,k)
-            read (ithep,*)(aathet(l,i,j,k),l=1,ntheterm)
+      enddo
+      do iblock=1,2
+      do i=0,nthetyp
+        do j=-nthetyp,nthetyp
+          do k=-nthetyp,nthetyp
+            read (ithep,'(6a)') res1
+            read (ithep,*) aa0thet(i,j,k,iblock)
+            read (ithep,*)(aathet(l,i,j,k,iblock),l=1,ntheterm)
             read (ithep,*)
-     &       ((bbthet(lll,ll,i,j,k),lll=1,nsingle),
-     &        (ccthet(lll,ll,i,j,k),lll=1,nsingle),
-     &        (ddthet(lll,ll,i,j,k),lll=1,nsingle),
-     &        (eethet(lll,ll,i,j,k),lll=1,nsingle),ll=1,ntheterm2)
+     &       ((bbthet(lll,ll,i,j,k,iblock),lll=1,nsingle),
+     &        (ccthet(lll,ll,i,j,k,iblock),lll=1,nsingle),
+     &        (ddthet(lll,ll,i,j,k,iblock),lll=1,nsingle),
+     &        (eethet(lll,ll,i,j,k,iblock),lll=1,nsingle)
+     &        ,ll=1,ntheterm2)
             read (ithep,*)
-     &      (((ffthet(llll,lll,ll,i,j,k),ffthet(lll,llll,ll,i,j,k),
-     &         ggthet(llll,lll,ll,i,j,k),ggthet(lll,llll,ll,i,j,k),
+     &      (((ffthet(llll,lll,ll,i,j,k,iblock),
+     &         ffthet(lll,llll,ll,i,j,k,iblock),
+     &         ggthet(llll,lll,ll,i,j,k,iblock),
+     &         ggthet(lll,llll,ll,i,j,k,iblock),
      &         llll=1,lll-1),lll=2,ndouble),ll=1,ntheterm3)
           enddo
         enddo
@@ -198,17 +243,54 @@ C
       do i=1,nthetyp
         do j=1,nthetyp
           do l=1,ntheterm
-            aathet(l,i,j,nthetyp+1)=aathet(l,i,j,1)
-            aathet(l,nthetyp+1,i,j)=aathet(l,1,i,j)
+            aathet(l,i,j,nthetyp+1,iblock)=0.0d0
+            aathet(l,nthetyp+1,i,j,iblock)=0.0d0
           enddo
-          aa0thet(i,j,nthetyp+1)=aa0thet(i,j,1)
-          aa0thet(nthetyp+1,i,j)=aa0thet(1,i,j)
+          aa0thet(i,j,nthetyp+1,iblock)=0.0d0
+          aa0thet(nthetyp+1,i,j,iblock)=0.0d0
         enddo
         do l=1,ntheterm
-          aathet(l,nthetyp+1,i,nthetyp+1)=aathet(l,1,i,1)
+          aathet(l,nthetyp+1,i,nthetyp+1,iblock)=0.0d0
         enddo
-        aa0thet(nthetyp+1,i,nthetyp+1)=aa0thet(1,i,1)
+        aa0thet(nthetyp+1,i,nthetyp+1,iblock)=0.0d0
       enddo
+      enddo
+C Substitution for D aminoacids from symmetry.
+      do iblock=1,2
+      do i=-nthetyp,0
+        do j=-nthetyp,nthetyp
+          do k=-nthetyp,nthetyp
+           aa0thet(i,j,k,iblock)=aa0thet(-i,-j,-k,iblock)
+           do l=1,ntheterm
+           aathet(l,i,j,k,iblock)=aathet(l,-i,-j,-k,iblock)
+           enddo
+           do ll=1,ntheterm2
+            do lll=1,nsingle
+            bbthet(lll,ll,i,j,k,iblock)=bbthet(lll,ll,-i,-j,-k,iblock)
+            ccthet(lll,ll,i,j,k,iblock)=-ccthet(lll,ll,-i,-j,-k,iblock)
+            ddthet(lll,ll,i,j,k,iblock)=ddthet(lll,ll,-i,-j,-k,iblock)
+            eethet(lll,ll,i,j,k,iblock)=-eethet(lll,ll,-i,-j,-k,iblock)
+            enddo
+          enddo
+          do ll=1,ntheterm3
+           do lll=2,ndouble
+            do llll=1,lll-1
+            ffthet(llll,lll,ll,i,j,k,iblock)=
+     &      ffthet(llll,lll,ll,-i,-j,-k,iblock)
+            ffthet(lll,llll,ll,i,j,k,iblock)=
+     &      ffthet(lll,llll,ll,-i,-j,-k,iblock)
+            ggthet(llll,lll,ll,i,j,k,iblock)=
+     &      -ggthet(llll,lll,ll,-i,-j,-k,iblock)
+            ggthet(lll,llll,ll,i,j,k,iblock)=
+     &      -ggthet(lll,llll,ll,-i,-j,-k,iblock)
+            enddo !ll
+           enddo  !lll  
+          enddo   !llll
+         enddo    !k
+        enddo     !j
+       enddo      !i
+      enddo       !iblock
+
 C
 C Control printout of the coefficients of virtual-bond-angle potentials
 C
@@ -220,16 +302,16 @@ C
               write (iout,'(//4a)')
      &         'Type ',onelett(i),onelett(j),onelett(k)
               write (iout,'(//a,10x,a)') " l","a[l]"
-              write (iout,'(i2,1pe15.5)') 0,aa0thet(i,j,k)
+              write (iout,'(i2,1pe15.5)') 0,aa0thet(i,j,k,iblock)
               write (iout,'(i2,1pe15.5)')
-     &           (l,aathet(l,i,j,k),l=1,ntheterm)
+     &           (l,aathet(l,i,j,k,iblock),l=1,ntheterm)
             do l=1,ntheterm2
               write (iout,'(//2h m,4(9x,a,3h[m,i1,1h]))')
      &          "b",l,"c",l,"d",l,"e",l
               do m=1,nsingle
                 write (iout,'(i2,4(1pe15.5))') m,
-     &          bbthet(m,l,i,j,k),ccthet(m,l,i,j,k),
-     &          ddthet(m,l,i,j,k),eethet(m,l,i,j,k)
+     &          bbthet(m,l,i,j,k,iblock),ccthet(m,l,i,j,k,iblock),
+     &          ddthet(m,l,i,j,k,iblock),eethet(m,l,i,j,k,iblock)
               enddo
             enddo
             do l=1,ntheterm3
@@ -238,8 +320,10 @@ C
               do m=2,ndouble
                 do n=1,m-1
                   write (iout,'(i1,1x,i1,4(1pe15.5))') n,m,
-     &              ffthet(n,m,l,i,j,k),ffthet(m,n,l,i,j,k),
-     &              ggthet(n,m,l,i,j,k),ggthet(m,n,l,i,j,k)
+     &              ffthet(n,m,l,i,j,k,iblock),
+     &              ffthet(m,n,l,i,j,k,iblock),
+     &              ggthet(n,m,l,i,j,k,iblock),
+     &              ggthet(m,n,l,i,j,k,iblock)
                 enddo
               enddo
             enddo
@@ -272,10 +356,17 @@ C
         enddo  
        bsc(1,i)=0.0D0
         read(irotam,*)(censc(k,1,i),k=1,3),((blower(k,l,1),l=1,k),k=1,3)
+        censc(1,1,-i)=censc(1,1,i)
+        censc(2,1,-i)=censc(2,1,i)
+        censc(3,1,-i)=-censc(3,1,i)
        do j=2,nlob(i)
          read (irotam,*) bsc(j,i)
          read (irotam,*) (censc(k,j,i),k=1,3),
      &                                 ((blower(k,l,j),l=1,k),k=1,3)
+        censc(1,j,-i)=censc(1,j,i)
+        censc(2,j,-i)=censc(2,j,i)
+        censc(3,j,-i)=-censc(3,j,i)
+C BSC is amplitude of Gaussian
         enddo
        do j=1,nlob(i)
          do k=1,3
@@ -286,6 +377,14 @@ C
               enddo
              gaussc(k,l,j,i)=akl
              gaussc(l,k,j,i)=akl
+             if (((k.eq.3).and.(l.ne.3))
+     &        .or.((l.eq.3).and.(k.ne.3))) then
+                gaussc(k,l,j,-i)=-akl
+                gaussc(l,k,j,-i)=-akl
+              else
+                gaussc(k,l,j,-i)=akl
+                gaussc(l,k,j,-i)=akl
+              endif
             enddo
           enddo 
        enddo
@@ -373,23 +472,37 @@ C
       read (itorp,*) ntortyp
       read (itorp,*) (itortyp(i),i=1,ntyp)
       write (iout,*) 'ntortyp',ntortyp
-      do i=1,ntortyp
-       do j=1,ntortyp
-         read (itorp,*) nterm(i,j),nlor(i,j)
+      do iblock=1,2
+      do i=-ntyp,-1
+       itortyp(i)=-itortyp(-i)
+      enddo
+c      write (iout,*) 'ntortyp',ntortyp
+      do i=0,ntortyp-1
+        do j=-ntortyp+1,ntortyp-1
+          read (itorp,*) nterm(i,j,iblock),
+     &          nlor(i,j,iblock)
+          nterm(-i,-j,iblock)=nterm(i,j,iblock)
+          nlor(-i,-j,iblock)=nlor(i,j,iblock)
           v0ij=0.0d0
           si=-1.0d0
-         do k=1,nterm(i,j)
-           read (itorp,*) kk,v1(k,i,j),v2(k,i,j) 
-            v0ij=v0ij+si*v1(k,i,j)
+          do k=1,nterm(i,j,iblock)
+            read (itorp,*) kk,v1(k,i,j,iblock),
+     &      v2(k,i,j,iblock)
+            v1(k,-i,-j,iblock)=v1(k,i,j,iblock)
+            v2(k,-i,-j,iblock)=-v2(k,i,j,iblock)
+            v0ij=v0ij+si*v1(k,i,j,iblock)
             si=-si
           enddo
-         do k=1,nlor(i,j)
-           read (itorp,*) kk,vlor1(k,i,j),vlor2(k,i,j),vlor3(k,i,j) 
+          do k=1,nlor(i,j,iblock)
+            read (itorp,*) kk,vlor1(k,i,j),
+     &        vlor2(k,i,j),vlor3(k,i,j)
             v0ij=v0ij+vlor1(k,i,j)/(1+vlor3(k,i,j)**2)
           enddo
-          v0(i,j)=v0ij
+          v0(i,j,iblock)=v0ij
+          v0(-i,-j,iblock)=v0ij
         enddo
       enddo
+      enddo
       close (itorp)
       if (lprint) then
        write (iout,'(/a/)') 'Torsional constants:'
@@ -397,11 +510,12 @@ C
          do j=1,ntortyp
             write (iout,*) 'ityp',i,' jtyp',j
             write (iout,*) 'Fourier constants'
-            do k=1,nterm(i,j)
-             write (iout,'(2(1pe15.5))') v1(k,i,j),v2(k,i,j)
+            do k=1,nterm(i,j,iblock)
+             write (iout,'(2(1pe15.5))') v1(k,i,j,iblock),
+     &        v2(k,i,j,iblock)
             enddo
             write (iout,*) 'Lorenz constants'
-            do k=1,nlor(i,j)
+            do k=1,nlor(i,j,iblock)
              write (iout,'(3(1pe15.5))') 
      &         vlor1(k,i,j),vlor2(k,i,j),vlor3(k,i,j)
             enddo
@@ -411,9 +525,10 @@ C
 C
 C 6/23/01 Read parameters for double torsionals
 C
-      do i=1,ntortyp
-        do j=1,ntortyp
-          do k=1,ntortyp
+      do iblock=1,2
+      do i=0,ntortyp-1
+        do j=-ntortyp+1,ntortyp-1
+          do k=-ntortyp+1,ntortyp-1
             read (itordp,'(3a1)') t1,t2,t3
             if (t1.ne.onelett(i) .or. t2.ne.onelett(j) 
      &        .or. t3.ne.onelett(k)) then
@@ -421,48 +536,81 @@ C
      &         i,j,k,t1,t2,t3
                stop "Error in double torsional parameter file"
             endif
-            read (itordp,*) ntermd_1(i,j,k),ntermd_2(i,j,k)
-            read (itordp,*) (v1c(1,l,i,j,k),l=1,ntermd_1(i,j,k))
-            read (itordp,*) (v1s(1,l,i,j,k),l=1,ntermd_1(i,j,k))
-            read (itordp,*) (v1c(2,l,i,j,k),l=1,ntermd_1(i,j,k))
-            read (itordp,*) (v1s(2,l,i,j,k),l=1,ntermd_1(i,j,k))
-            read (itordp,*) ((v2c(l,m,i,j,k),v2c(m,l,i,j,k),
-     &       v2s(l,m,i,j,k),v2s(m,l,i,j,k),m=1,l-1),l=1,ntermd_2(i,j,k))
-          enddo
-        enddo
-      enddo
+          read (itordp,*) ntermd_1(i,j,k,iblock),
+     &         ntermd_2(i,j,k,iblock)
+            ntermd_1(-i,-j,-k,iblock)=ntermd_1(i,j,k,iblock)
+            ntermd_2(-i,-j,-k,iblock)=ntermd_2(i,j,k,iblock)
+            read (itordp,*) (v1c(1,l,i,j,k,iblock),l=1,
+     &         ntermd_1(i,j,k,iblock))
+            read (itordp,*) (v1s(1,l,i,j,k,iblock),l=1,
+     &         ntermd_1(i,j,k,iblock))
+            read (itordp,*) (v1c(2,l,i,j,k,iblock),l=1,
+     &         ntermd_1(i,j,k,iblock))
+            read (itordp,*) (v1s(2,l,i,j,k,iblock),l=1,
+     &         ntermd_1(i,j,k,iblock))
+C Martix of D parameters for one dimesional foureir series
+            do l=1,ntermd_1(i,j,k,iblock)
+             v1c(1,l,-i,-j,-k,iblock)=v1c(1,l,i,j,k,iblock)
+             v1s(1,l,-i,-j,-k,iblock)=-v1s(1,l,i,j,k,iblock)
+             v1c(2,l,-i,-j,-k,iblock)=v1c(2,l,i,j,k,iblock)
+             v1s(2,l,-i,-j,-k,iblock)=-v1s(2,l,i,j,k,iblock)
+c            write(iout,*) "whcodze" ,
+c     & v1s(2,l,-i,-j,-k,iblock),v1s(2,l,i,j,k,iblock)
+            enddo
+            read (itordp,*) ((v2c(l,m,i,j,k,iblock),
+     &         v2c(m,l,i,j,k,iblock),v2s(l,m,i,j,k,iblock),
+     &         v2s(m,l,i,j,k,iblock),
+     &         m=1,l-1),l=1,ntermd_2(i,j,k,iblock))
+C Martix of D parameters for two dimesional fourier series
+            do l=1,ntermd_2(i,j,k,iblock)
+             do m=1,l-1
+             v2c(l,m,-i,-j,-k,iblock)=v2c(l,m,i,j,k,iblock)
+             v2c(m,l,-i,-j,-k,iblock)=v2c(m,l,i,j,k,iblock)
+             v2s(l,m,-i,-j,-k,iblock)=-v2s(l,m,i,j,k,iblock)
+             v2s(m,l,-i,-j,-k,iblock)=-v2s(m,l,i,j,k,iblock)
+             enddo!m
+            enddo!l
+          enddo!k
+        enddo!j
+      enddo!i
+      enddo!iblock
       if (lprint) then
       write (iout,*) 
       write (iout,*) 'Constants for double torsionals'
-      do i=1,ntortyp
-        do j=1,ntortyp 
-          do k=1,ntortyp
+      do iblock=1,2
+      do i=0,ntortyp-1
+        do j=-ntortyp+1,ntortyp-1
+          do k=-ntortyp+1,ntortyp-1
             write (iout,*) 'ityp',i,' jtyp',j,' ktyp',k,
-     &        ' nsingle',ntermd_1(i,j,k),' ndouble',ntermd_2(i,j,k)
+     &        ' nsingle',ntermd_1(i,j,k,iblock),
+     &        ' ndouble',ntermd_2(i,j,k,iblock)
             write (iout,*)
             write (iout,*) 'Single angles:'
-            do l=1,ntermd_1(i,j,k)
-              write (iout,'(i5,2f10.5,5x,2f10.5)') l,
-     &           v1c(1,l,i,j,k),v1s(1,l,i,j,k),
-     &           v1c(2,l,i,j,k),v1s(2,l,i,j,k)
+            do l=1,ntermd_1(i,j,k,iblock)
+              write (iout,'(i5,2f10.5,5x,2f10.5,5x,2f10.5)') l,
+     &           v1c(1,l,i,j,k,iblock),v1s(1,l,i,j,k,iblock),
+     &           v1c(2,l,i,j,k,iblock),v1s(2,l,i,j,k,iblock),
+     &           v1s(1,l,-i,-j,-k,iblock),v1s(2,l,-i,-j,-k,iblock)
             enddo
             write (iout,*)
             write (iout,*) 'Pairs of angles:'
-            write (iout,'(3x,20i10)') (l,l=1,ntermd_2(i,j,k))
-            do l=1,ntermd_2(i,j,k)
-              write (iout,'(i5,20f10.5)') 
-     &         l,(v2c(l,m,i,j,k),m=1,ntermd_2(i,j,k))
+            write (iout,'(3x,20i10)') (l,l=1,ntermd_2(i,j,k,iblock))
+            do l=1,ntermd_2(i,j,k,iblock)
+              write (iout,'(i5,20f10.5)')
+     &         l,(v2c(l,m,i,j,k,iblock),m=1,ntermd_2(i,j,k,iblock))
             enddo
             write (iout,*)
-            write (iout,'(3x,20i10)') (l,l=1,ntermd_2(i,j,k))
-            do l=1,ntermd_2(i,j,k)
-              write (iout,'(i5,20f10.5)') 
-     &         l,(v2s(l,m,i,j,k),m=1,ntermd_2(i,j,k))
+           write (iout,'(3x,20i10)') (l,l=1,ntermd_2(i,j,k,iblock))
+            do l=1,ntermd_2(i,j,k,iblock)
+              write (iout,'(i5,20f10.5)')
+     &         l,(v2s(l,m,i,j,k,iblock),m=1,ntermd_2(i,j,k,iblock)),
+     &         (v2s(l,m,-i,-j,-k,iblock),m=1,ntermd_2(i,j,k,iblock))
             enddo
             write (iout,*)
           enddo
         enddo
       enddo
+      enddo
       endif
 #endif
 C Read of Side-chain backbone correlation parameters
@@ -472,6 +620,10 @@ C
       read (isccor,*) nsccortyp
       read (isccor,*) (isccortyp(i),i=1,ntyp)
 c      write (iout,*) 'ntortyp',ntortyp
+      do i=-ntyp,-1
+        isccortyp(i)=-isccortyp(-i)
+      enddo
+      iscprol=isccortyp(20)
       maxinter=3
 cc maxinter is maximum interaction sites
       do l=1,maxinter
@@ -480,12 +632,52 @@ cc maxinter is maximum interaction sites
           read (isccor,*)
      &nterm_sccor(i,j),nlor_sccor(i,j)
           v0ijsccor=0.0d0
-          si=-1.0d0
-
+          v0ijsccor1=0.0d0
+          v0ijsccor2=0.0d0
+          v0ijsccor3=0.0d0 
+         si=-1.0d0
+          nterm_sccor(-i,j)=nterm_sccor(i,j)
+          nterm_sccor(-i,-j)=nterm_sccor(i,j)
+          nterm_sccor(i,-j)=nterm_sccor(i,j)
           do k=1,nterm_sccor(i,j)
             read (isccor,*) kk,v1sccor(k,l,i,j)
      &    ,v2sccor(k,l,i,j)
+            if (j.eq.iscprol) then
+             if (i.eq.isccortyp(10)) then
+             v1sccor(k,l,i,-j)=v1sccor(k,l,i,j)
+             v2sccor(k,l,i,-j)=-v2sccor(k,l,i,j)
+             else
+             v1sccor(k,l,i,-j)=v1sccor(k,l,i,j)*0.5d0
+     &                        +v2sccor(k,l,i,j)*dsqrt(0.75d0)
+            v2sccor(k,l,i,-j)=-v2sccor(k,l,i,j)*0.5d0
+     &                        +v1sccor(k,l,i,j)*dsqrt(0.75d0)
+              v1sccor(k,l,-i,-j)=v1sccor(k,l,i,j)
+              v2sccor(k,l,-i,-j)=-v2sccor(k,l,i,j)
+              v1sccor(k,l,-i,j)=v1sccor(k,l,i,-j)
+              v2sccor(k,l,-i,j)=-v2sccor(k,l,i,-j)
+              endif
+             else
+              if (i.eq.isccortyp(10)) then
+              v1sccor(k,l,i,-j)=v1sccor(k,l,i,j)
+              v2sccor(k,l,i,-j)=-v2sccor(k,l,i,j)
+              else
+               if (j.eq.isccortyp(10)) then
+             v1sccor(k,l,-i,j)=v1sccor(k,l,i,j)
+             v2sccor(k,l,-i,j)=-v2sccor(k,l,i,j)
+               else
+             v1sccor(k,l,i,-j)=-v1sccor(k,l,i,j)
+             v2sccor(k,l,i,-j)=-v2sccor(k,l,i,j)
+             v1sccor(k,l,-i,-j)=v1sccor(k,l,i,j)
+             v2sccor(k,l,-i,-j)=-v2sccor(k,l,i,j)
+             v1sccor(k,l,-i,j)=v1sccor(k,l,i,-j)
+             v2sccor(k,l,-i,j)=-v2sccor(k,l,i,-j)
+                endif
+               endif
+            endif
             v0ijsccor=v0ijsccor+si*v1sccor(k,l,i,j)
+            v0ijsccor1=v0ijsccor+si*v1sccor(k,l,-i,j)
+            v0ijsccor2=v0ijsccor+si*v1sccor(k,l,i,-j)
+            v0ijsccor3=v0ijsccor+si*v1sccor(k,l,-i,-j)
             si=-si
           enddo
           do k=1,nlor_sccor(i,j)
@@ -494,7 +686,10 @@ cc maxinter is maximum interaction sites
             v0ijsccor=v0ijsccor+vlor1sccor(k,i,j)/
      &(1+vlor3sccor(k,i,j)**2)
           enddo
-          v0sccor(i,j)=v0ijsccor
+           v0sccor(l,i,j)=v0ijsccor
+           v0sccor(l,-i,j)=v0ijsccor1
+           v0sccor(l,i,-j)=v0ijsccor2
+           v0sccor(l,-i,-j)=v0ijsccor3
         enddo
       enddo
       enddo
@@ -524,7 +719,7 @@ C 9/18/99 (AL) Read coefficients of the Fourier expansion of the local
 C         interaction energy of the Gly, Ala, and Pro prototypes.
 C
       read (ifourier,*) nloctyp
-      do i=1,nloctyp
+      do i=0,nloctyp-1
         read (ifourier,*)
         read (ifourier,*) (b(ii,i),ii=1,13)
         if (lprint) then
@@ -533,30 +728,56 @@ C
         endif
         B1(1,i)  = b(3,i)
         B1(2,i)  = b(5,i)
+        B1(1,-i) = b(3,i)
+        B1(2,-i) = -b(5,i)
         B1tilde(1,i) = b(3,i)
         B1tilde(2,i) =-b(5,i) 
+        B1tilde(1,-i) =-b(3,i)
+        B1tilde(2,-i) =b(5,i)
         B2(1,i)  = b(2,i)
         B2(2,i)  = b(4,i)
+        B2(1,-i)  =b(2,i)
+        B2(2,-i)  =-b(4,i)
         CC(1,1,i)= b(7,i)
         CC(2,2,i)=-b(7,i)
         CC(2,1,i)= b(9,i)
         CC(1,2,i)= b(9,i)
+        CC(1,1,-i)= b(7,i)
+        CC(2,2,-i)=-b(7,i)
+        CC(2,1,-i)=-b(9,i)
+        CC(1,2,-i)=-b(9,i)
         Ctilde(1,1,i)=b(7,i)
         Ctilde(1,2,i)=b(9,i)
         Ctilde(2,1,i)=-b(9,i)
         Ctilde(2,2,i)=b(7,i)
+        Ctilde(1,1,-i)=b(7,i)
+        Ctilde(1,2,-i)=-b(9,i)
+        Ctilde(2,1,-i)=b(9,i)
+        Ctilde(2,2,-i)=b(7,i)
         DD(1,1,i)= b(6,i)
         DD(2,2,i)=-b(6,i)
         DD(2,1,i)= b(8,i)
         DD(1,2,i)= b(8,i)
+        DD(1,1,-i)= b(6,i)
+        DD(2,2,-i)=-b(6,i)
+        DD(2,1,-i)=-b(8,i)
+        DD(1,2,-i)=-b(8,i)
         Dtilde(1,1,i)=b(6,i)
         Dtilde(1,2,i)=b(8,i)
         Dtilde(2,1,i)=-b(8,i)
         Dtilde(2,2,i)=b(6,i)
+        Dtilde(1,1,-i)=b(6,i)
+        Dtilde(1,2,-i)=-b(8,i)
+        Dtilde(2,1,-i)=b(8,i)
+        Dtilde(2,2,-i)=b(6,i)
         EE(1,1,i)= b(10,i)+b(11,i)
         EE(2,2,i)=-b(10,i)+b(11,i)
         EE(2,1,i)= b(12,i)-b(13,i)
         EE(1,2,i)= b(12,i)+b(13,i)
+        EE(1,1,-i)= b(10,i)+b(11,i)
+        EE(2,2,-i)=-b(10,i)+b(11,i)
+        EE(2,1,-i)=-b(12,i)+b(13,i)
+        EE(1,2,-i)=-b(12,i)-b(13,i)
       enddo
       if (lprint) then
       do i=1,nloctyp

diff --git a/source/cluster/wham/src/read_coords.F b/source/cluster/wham/src/read_coords.F
index cf98db7..b2aa425 100644 (file)
--- a/source/cluster/wham/src/read_coords.F
+++ b/source/cluster/wham/src/read_coords.F
@@ -418,7 +418,8 @@ c------------------------------------------------------------------------------
       enddo
       do j=nnt,nct
         itj=itype(j)
-        if (itype(j).ne.10 .and. (vbld(nres+j)-dsc(itj)).gt.2.0d0) then
+        if (itype(j).ne.10 .and. (vbld(nres+j)-dsc(iabs(itj))).gt.2.0d0)
+     & then
           write (iout,*) "Conformation",jjj,jj+1
           write (iout,*) "Bad CA-SC bond length",j," ",vbld(nres+j)
           write (iout,*) "The Cartesian geometry is:"

diff --git a/source/cluster/wham/src/readpdb.f b/source/cluster/wham/src/readpdb.f
index de5811c..8b6cb80 100644 (file)
--- a/source/cluster/wham/src/readpdb.f
+++ b/source/cluster/wham/src/readpdb.f
@@ -31,7 +31,7 @@ C Start new residue.
               ishift=ires-1
               if (res.ne.'GLY' .and. res.ne. 'ACE') then
                 ishift=ishift-1
-                itype(1)=21
+                itype(1)=ntyp1
               endif
               ibeg=0          
             endif
@@ -63,7 +63,7 @@ C Calculate the CM of the last side chain.
       nstart_sup=1
       if (itype(nres).ne.10) then
         nres=nres+1
-        itype(nres)=21
+        itype(nres)=ntyp1
         do j=1,3
           dcj=c(j,nres-2)-c(j,nres-3)
           c(j,nres)=c(j,nres-1)+dcj
@@ -79,7 +79,7 @@ C Calculate the CM of the last side chain.
         c(j,nres+1)=c(j,1)
         c(j,2*nres)=c(j,nres)
       enddo
-      if (itype(1).eq.21) then
+      if (itype(1).eq.ntyp1) then
         nsup=nsup-1
         nstart_sup=2
         do j=1,3

diff --git a/source/cluster/wham/src/readrtns.F b/source/cluster/wham/src/readrtns.F
index c40fcbb..82ef661 100644 (file)
--- a/source/cluster/wham/src/readrtns.F
+++ b/source/cluster/wham/src/readrtns.F
@@ -245,15 +245,15 @@ C Convert sequence to numeric code
 
       do i=1,nres
 #ifdef PROCOR
-        if (itype(i).eq.21 .or. itype(i+1).eq.21) then
+        if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) then
 #else
-        if (itype(i).eq.21) then
+        if (itype(i).eq.ntyp1) then
 #endif
           itel(i)=0
 #ifdef PROCOR
-        else if (itype(i+1).ne.20) then
+        else if (iabs(itype(i+1)).ne.20) then
 #else
-        else if (itype(i).ne.20) then
+        else if (iabs(itype(i)).ne.20) then
 #endif
           itel(i)=1
         else
@@ -289,8 +289,8 @@ C Convert sequence to numeric code
       nnt=1
       nct=nres
       print *,'NNT=',NNT,' NCT=',NCT
-      if (itype(1).eq.21) nnt=2
-      if (itype(nres).eq.21) nct=nct-1
+      if (itype(1).eq.ntyp1) nnt=2
+      if (itype(nres).eq.ntyp1) nct=nct-1
       if (nstart.lt.nnt) nstart=nnt
       if (nend.gt.nct .or. nend.eq.0) nend=nct
       write (iout,*) "nstart",nstart," nend",nend

diff --git a/source/cluster/wham/src/rescode.f b/source/cluster/wham/src/rescode.f
index ca0305c..fb68350 100644 (file)
--- a/source/cluster/wham/src/rescode.f
+++ b/source/cluster/wham/src/rescode.f
@@ -6,7 +6,7 @@
 
       if (itype.eq.0) then
 
-      do i=1,ntyp1
+      do i=-ntyp1,ntyp1
         if (ucase(nam).eq.restyp(i)) then
           rescode=i
           return
@@ -15,7 +15,7 @@
 
       else
 
-      do i=1,ntyp1
+      do i=-ntyp1,ntyp1
         if (nam(1:1).eq.onelet(i)) then
           rescode=i
           return  

diff --git a/source/unres/src_MD-M/CMakeLists.txt b/source/unres/src_MD-M/CMakeLists.txt
index 66264be..cba4cc2 100644 (file)
--- a/source/unres/src_MD-M/CMakeLists.txt
+++ b/source/unres/src_MD-M/CMakeLists.txt
@@ -203,14 +203,14 @@ set_property(SOURCE ${UNRES_MDM_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} )
 #=========================================
 if(UNRES_MD_FF STREQUAL "GAB" )
   # set preprocesor flags   
-  set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
+  set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC  -DSCCORPDB" )
 
 #=========================================
 #  Settings for E0LL2Y force field
 #=========================================
 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
   # set preprocesor flags   
-  set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0" )
+  set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DSCCORPDB" )
 endif(UNRES_MD_FF STREQUAL "GAB")
 
 

diff --git a/source/unres/src_MD-M/COMMON.CHAIN b/source/unres/src_MD-M/COMMON.CHAIN
index c33eaee..f343887 100644 (file)
--- a/source/unres/src_MD-M/COMMON.CHAIN
+++ b/source/unres/src_MD-M/COMMON.CHAIN
@@ -1,9 +1,10 @@
       integer nres,nsup,nstart_sup,nz_start,nz_end,iz_sc,
      &  nres0,nstart_seq,chain_length,iprzes,tabperm,nperm
       double precision c,dc,dc_old,d_c_work,xloc,xrot,dc_norm,t,r,
-     & prod,rt,dc_work,cref,crefjlee,chain_rep
+     & prod,rt,dc_work,cref,crefjlee,chain_rep,dc_norm2
       common /chain/ c(3,maxres2+2),dc(3,0:maxres2),dc_old(3,0:maxres2),
      & xloc(3,maxres),xrot(3,maxres),dc_norm(3,0:maxres2),
+     & dc_norm2(3,0:maxres2),
      & dc_work(MAXRES6),nres,nres0
       common /rotmat/ t(3,3,maxres),r(3,3,maxres),prod(3,3,maxres),
      &                rt(3,3,maxres) 

diff --git a/source/unres/src_MD-M/COMMON.INTERACT b/source/unres/src_MD-M/COMMON.INTERACT
index 982ae4a..83af3fb 100644 (file)
--- a/source/unres/src_MD-M/COMMON.INTERACT
+++ b/source/unres/src_MD-M/COMMON.INTERACT
@@ -21,7 +21,8 @@ C 12/1/95 Array EPS included in the COMMON block.
      & sigmaii(ntyp,ntyp),
      & rs0(ntyp,ntyp),chi(ntyp,ntyp),chip(ntyp),alp(ntyp),sigma0(ntyp),
      & sigii(ntyp),rr0(ntyp),r0(ntyp,ntyp),r0e(ntyp,ntyp),r0d(ntyp,2),
-     & rpp(2,2),epp(2,2),elpp6(2,2),elpp3(2,2),eps_scp(20,2),rscp(20,2)
+     & rpp(2,2),epp(2,2),elpp6(2,2),elpp3(2,2),eps_scp(ntyp,2),
+     & rscp(ntyp,2)
 c 12/5/03 modified 09/18/03 Bond stretching parameters.
       double precision vbldp0,vbldsc0,akp,aksc,abond0,distchainmax
       integer nbondterm

diff --git a/source/unres/src_MD-M/COMMON.IOUNITS b/source/unres/src_MD-M/COMMON.IOUNITS
index a9ace0b..49b6db3 100644 (file)
--- a/source/unres/src_MD-M/COMMON.IOUNITS
+++ b/source/unres/src_MD-M/COMMON.IOUNITS
@@ -11,11 +11,11 @@ C General I/O units & files
       integer inp,iout,igeom,intin,ipdb,imol2,ipdbin,ithep,irotam,
      &        itorp,itordp,ifourier,ielep,isidep,iscpp,icbase,istat,
      &        ientin,ientout,izs1,isecpred,ibond,irest2,iifrag,icart,
-     &        irest1,isccor
+     &        irest1,isccor,ithep_pdb,irotam_pdb
       common /iounits/ inp,iout,igeom,intin,ipdb,imol2,ipdbin,ithep,
      &        irotam,itorp,itordp,ifourier,ielep,isidep,iscpp,icbase,
      &        istat,ientin,ientout,izs1,isecpred,ibond,irest2,iifrag,
-     &        icart,irest1,isccor
+     &        icart,irest1,isccor,ithep_pdb,irotam_pdb
       character*256 outname,intname,pdbname,mol2name,statname,intinname,
      &        entname,prefix,secpred,rest2name,qname,cartname,tmpdir,
      &        mremd_rst_name,curdir,pref_orig
@@ -38,9 +38,11 @@ C CSA I/O units & files
      & icsa_bank_reminimized,icsa_native_int,icsa_in,icsa_pdb
 C Parameter files
       character*256 bondname,thetname,rotname,torname,tordname,
-     &       fouriername,elename,sidename,scpname,sccorname,patname
+     &       fouriername,elename,sidename,scpname,sccorname,patname,
+     &       thetname_pdb,rotname_pdb
       common /parfiles/ bondname,thetname,rotname,torname,tordname,
-     &       fouriername,elename,sidename,scpname,sccorname,patname
+     &       fouriername,elename,sidename,scpname,sccorname,patname,
+     &       thetname_pdb,rotname_pdb
       character*3 pot
 C-----------------------------------------------------------------------
 C INP    - main input file

diff --git a/source/unres/src_MD-M/COMMON.LOCAL b/source/unres/src_MD-M/COMMON.LOCAL
index 837a7a3..9f0627b 100644 (file)
--- a/source/unres/src_MD-M/COMMON.LOCAL
+++ b/source/unres/src_MD-M/COMMON.LOCAL
@@ -2,26 +2,34 @@
      &  sigc0,dsc,dsc_inv,bsc,censc,gaussc,dsc0
       integer nlob
 C Parameters of the virtual-bond-angle probability distribution
-      common /thetas/ a0thet(ntyp),athet(2,ntyp),bthet(2,ntyp),
-     &  polthet(0:3,ntyp),gthet(3,ntyp),theta0(ntyp),sig0(ntyp),
-     &  sigc0(ntyp)
+      common /thetas/ a0thet(-ntyp:ntyp),athet(2,-ntyp:ntyp,-1:1,-1:1),
+     &  bthet(2,-ntyp:ntyp,-1:1,-1:1),polthet(0:3,-ntyp:ntyp),
+     & gthet(3,-ntyp:ntyp),theta0(-ntyp:ntyp),sig0(-ntyp:ntyp),
+     &  sigc0(-ntyp:ntyp)
 C Parameters of the side-chain probability distribution
       common /sclocal/ dsc(ntyp1),dsc_inv(ntyp1),bsc(maxlob,ntyp),
-     &  censc(3,maxlob,ntyp),gaussc(3,3,maxlob,ntyp),dsc0(ntyp1),
+     &  censc(3,maxlob,-ntyp:ntyp),gaussc(3,3,maxlob,-ntyp:ntyp),
+     & dsc0(ntyp1),
      &    nlob(ntyp1)
 C Parameters of ab initio-derived potential of virtual-bond-angle bending
       integer nthetyp,ntheterm,ntheterm2,ntheterm3,nsingle,ndouble,
-     & ithetyp(ntyp1),nntheterm
-      double precision aa0thet(maxthetyp1,maxthetyp1,maxthetyp1),
-     & aathet(maxtheterm,maxthetyp1,maxthetyp1,maxthetyp1),
-     & bbthet(maxsingle,maxtheterm2,maxthetyp1,maxthetyp1,maxthetyp1),
-     & ccthet(maxsingle,maxtheterm2,maxthetyp1,maxthetyp1,maxthetyp1),
-     & ddthet(maxsingle,maxtheterm2,maxthetyp1,maxthetyp1,maxthetyp1),
-     & eethet(maxsingle,maxtheterm2,maxthetyp1,maxthetyp1,maxthetyp1),
-     & ffthet(maxdouble,maxdouble,maxtheterm3,maxthetyp1,maxthetyp1,
-     &  maxthetyp1),
-     & ggthet(maxdouble,maxdouble,maxtheterm3,maxthetyp1,maxthetyp1,
-     &  maxthetyp1)
+     & ithetyp(-ntyp1:ntyp1),nntheterm
+      double precision aa0thet(-maxthetyp1:maxthetyp1,
+     &-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2),
+     & aathet(maxtheterm,-maxthetyp1:maxthetyp1,
+     &-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2),
+     & bbthet(maxsingle,maxtheterm2,-maxthetyp1:maxthetyp1,
+     &-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2),
+     & ccthet(maxsingle,maxtheterm2,-maxthetyp1:maxthetyp1,
+     &-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2),
+     & ddthet(maxsingle,maxtheterm2,-maxthetyp1:maxthetyp1,
+     &-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2),
+     & eethet(maxsingle,maxtheterm2,-maxthetyp1:maxthetyp1,
+     &-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2),
+     & ffthet(maxdouble,maxdouble,maxtheterm3,-maxthetyp1:maxthetyp1,
+     &-maxthetyp1:maxthetyp1, -maxthetyp1:maxthetyp1,2),
+     & ggthet(maxdouble,maxdouble,maxtheterm3,-maxthetyp1:maxthetyp1,
+     &-maxthetyp1:maxthetyp1,  -maxthetyp1:maxthetyp1,2)
       common /theta_abinitio/aa0thet,aathet,bbthet,ccthet,ddthet,eethet,
      &  ffthet,
      &  ggthet,ithetyp,nthetyp,ntheterm,ntheterm2,ntheterm3,nsingle,
@@ -32,7 +40,7 @@ C Virtual-bond lenghts
      & iphi_end,iphid_start,iphid_end,ibond_start,ibond_end,
      & ibondp_start,ibondp_end,ivec_start,ivec_end,iset_start,iset_end,
      & iturn3_start,iturn3_end,iturn4_start,iturn4_end,iint_start,
-     & iint_end,iphi1_start,iphi1_end,
+     & iint_end,iphi1_start,iphi1_end,itau_start,itau_end,
      & ibond_displ(0:max_fg_procs-1),ibond_count(0:max_fg_procs-1),
      & ithet_displ(0:max_fg_procs-1),ithet_count(0:max_fg_procs-1),
      & iphi_displ(0:max_fg_procs-1),iphi_count(0:max_fg_procs-1),
@@ -46,7 +54,7 @@ C Virtual-bond lenghts
      & ibondp_start,ibondp_end,ivec_start,ivec_end,iset_start,iset_end,
      & iturn3_start,iturn3_end,iturn4_start,iturn4_end,iint_start,
      & iint_end,iphi1_start,iphi1_end,iint_count,iint_displ,ivec_displ,
-     & ivec_count,iset_displ,
+     & ivec_count,iset_displ,itau_start,itau_end,
      & iset_count,ibond_displ,ibond_count,ithet_displ,ithet_count,
      & iphi_displ,iphi_count,iphi1_displ,iphi1_count
 C Inverses of the actual virtual bond lengths

diff --git a/source/unres/src_MD-M/COMMON.NAMES b/source/unres/src_MD-M/COMMON.NAMES
index e6f926b..13dde91 100644 (file)
--- a/source/unres/src_MD-M/COMMON.NAMES
+++ b/source/unres/src_MD-M/COMMON.NAMES
@@ -1,6 +1,7 @@
       character*3 restyp
       character*1 onelet
-      common /names/ restyp(ntyp+1),onelet(ntyp+1)
+      common /names/ restyp(-ntyp1:ntyp1),
+     &               onelet(-ntyp1:ntyp1)
       character*10 ename,wname
       integer nprint_ene,print_order
       common /namterm/ ename(n_ene),wname(n_ene),nprint_ene,

diff --git a/source/unres/src_MD-M/COMMON.SCCOR b/source/unres/src_MD-M/COMMON.SCCOR
index a28f621..154de36 100644 (file)
--- a/source/unres/src_MD-M/COMMON.SCCOR
+++ b/source/unres/src_MD-M/COMMON.SCCOR
@@ -1,6 +1,18 @@
-C Parameters of the SCCOR term
-      double precision v1sccor,v2sccor
-      integer nterm_sccor
-      common/sccor/v1sccor(maxterm_sccor,20,20),
-     &    v2sccor(maxterm_sccor,20,20),
-     &    nterm_sccor
+cc Parameters of the SCCOR term
+      double precision v1sccor,v2sccor,vlor1sccor,
+     &                 vlor2sccor,vlor3sccor,gloc_sc,
+     &                 dcostau,dsintau,dtauangle,dcosomicron,
+     &                 domicron
+      integer nterm_sccor,isccortyp,nsccortyp,nlor_sccor
+      common/sccor/v1sccor(maxterm_sccor,3,-ntyp:ntyp,-ntyp:ntyp),
+     &    v2sccor(maxterm_sccor,3,-ntyp:ntyp,-ntyp:ntyp),
+     &    v0sccor(maxterm_sccor,-ntyp:ntyp,-ntyp:ntyp),
+     &    nterm_sccor(-ntyp:ntyp,-ntyp:ntyp),isccortyp(-ntyp:ntyp),
+     &    nsccortyp,
+     &    nlor_sccor(-ntyp:ntyp,-ntyp:ntyp),
+     &    vlor1sccor(maxterm_sccor,20,20),
+     &    vlor2sccor(maxterm_sccor,20,20),
+     &    vlor3sccor(maxterm_sccor,20,20),gloc_sc(3,0:maxres2,10),
+     &    dcostau(3,3,3,maxres2),dsintau(3,3,3,maxres2),
+     &    dtauangle(3,3,3,maxres2),dcosomicron(3,3,3,maxres2),
+     &    domicron(3,3,3,maxres2)

diff --git a/source/unres/src_MD-M/COMMON.SCROT b/source/unres/src_MD-M/COMMON.SCROT
index 2da7b8f..a352775 100644 (file)
--- a/source/unres/src_MD-M/COMMON.SCROT
+++ b/source/unres/src_MD-M/COMMON.SCROT
@@ -1,3 +1,3 @@
 C Parameters of the SC rotamers (local) term
       double precision sc_parmin
-      common/scrot/sc_parmin(maxsccoef,20)
+      common/scrot/sc_parmin(maxsccoef,ntyp)

diff --git a/source/unres/src_MD-M/COMMON.TORSION b/source/unres/src_MD-M/COMMON.TORSION
index 2a887a6..5f4b2b7 100644 (file)
--- a/source/unres/src_MD-M/COMMON.TORSION
+++ b/source/unres/src_MD-M/COMMON.TORSION
@@ -1,29 +1,33 @@
 C Torsional constants of the rotation about virtual-bond dihedral angles
       double precision v1,v2,vlor1,vlor2,vlor3,v0
       integer itortyp,ntortyp,nterm,nlor,nterm_old
-      common/torsion/ v0(maxtor,maxtor),
-     &    v1(maxterm,maxtor,maxtor),
-     &    v2(maxterm,maxtor,maxtor),
-     &    vlor1(maxlor,maxtor,maxtor),
-     &    vlor2(maxlor,maxtor,maxtor),
-     &    vlor3(maxlor,maxtor,maxtor),
-     &    nterm(maxtor,maxtor),
-     &    nlor(maxtor,maxtor), 
-     &    nterm_old,
-     &    itortyp(ntyp),
-     &    ntortyp
+      common/torsion/v0(-maxtor:maxtor,-maxtor:maxtor,2),
+     &    v1(maxterm,-maxtor:maxtor,-maxtor:maxtor,2),
+     &    v2(maxterm,-maxtor:maxtor,-maxtor:maxtor,2),
+     &    vlor1(maxlor,-maxtor:maxtor,-maxtor:maxtor),
+     &    vlor2(maxlor,maxtor,maxtor),vlor3(maxlor,maxtor,maxtor),
+     &    itortyp(-ntyp1:ntyp1),ntortyp,
+     &    nterm(-maxtor:maxtor,-maxtor:maxtor,2),
+     &    nlor(-maxtor:maxtor,-maxtor:maxtor,2) 
+     &    ,nterm_old
 C 6/23/01 - constants for double torsionals
       double precision v1c,v1s,v2c,v2s
       integer ntermd_1,ntermd_2
-      common /torsiond/ v1c(2,maxtermd_1,maxtor,maxtor,maxtor),
-     &    v1s(2,maxtermd_1,maxtor,maxtor,maxtor),
-     &    v2c(maxtermd_2,maxtermd_2,maxtor,maxtor,maxtor),
-     &    v2s(maxtermd_2,maxtermd_2,maxtor,maxtor,maxtor),
-     &    ntermd_1(maxtor,maxtor,maxtor),ntermd_2(maxtor,maxtor,maxtor)
+      common /torsiond/ 
+     &v1c(2,maxtermd_1,-maxtor:maxtor,-maxtor:maxtor,-maxtor:maxtor,2),
+     &v1s(2,maxtermd_1,-maxtor:maxtor,-maxtor:maxtor,-maxtor:maxtor,2),
+     &v2c(maxtermd_2,maxtermd_2,-maxtor:maxtor,-maxtor:maxtor,
+     &    -maxtor:maxtor,2),
+     &v2s(maxtermd_2,maxtermd_2,-maxtor:maxtor,-maxtor:maxtor,
+     &    -maxtor:maxtor,2),
+     &    ntermd_1(-maxtor:maxtor,-maxtor:maxtor,-maxtor:maxtor,2),
+     &    ntermd_2(-maxtor:maxtor,-maxtor:maxtor,-maxtor:maxtor,2)
 C 9/18/99 - added Fourier coeffficients of the expansion of local energy 
 C           surface
-      double precision b1,b2,cc,dd,ee,ctilde,dtilde,b2tilde
+      double precision b1,b2,cc,dd,ee,ctilde,dtilde,b2tilde,b1tilde
       integer nloctyp
-      common/fourier/ b1(2,maxtor),b2(2,maxtor),cc(2,2,maxtor),
-     &    dd(2,2,maxtor),ee(2,2,maxtor),ctilde(2,2,maxtor),
-     &    dtilde(2,2,maxtor),b1tilde(2,maxtor),nloctyp
+      common/fourier/ b1(2,-maxtor:maxtor),b2(2,-maxtor:maxtor)
+     &    ,cc(2,2,-maxtor:maxtor),
+     &    dd(2,2,-maxtor:maxtor),ee(2,2,-maxtor:maxtor),
+     &    ctilde(2,2,-maxtor:maxtor),
+     &    dtilde(2,2,-maxtor:maxtor),b1tilde(2,-maxtor:maxtor),nloctyp

diff --git a/source/unres/src_MD-M/COMMON.VAR b/source/unres/src_MD-M/COMMON.VAR
index 71158b8..1ab0a16 100644 (file)
--- a/source/unres/src_MD-M/COMMON.VAR
+++ b/source/unres/src_MD-M/COMMON.VAR
@@ -3,10 +3,12 @@ C Store the geometric variables in the following COMMON block.
      &        mask_theta,mask_phi,mask_side
       double precision theta,phi,alph,omeg,varsave,esave,varall,vbld,
      &          thetaref,phiref,costtab,sinttab,cost2tab,sint2tab,
+     &          tauangle,omicron,
      &          xxtab,yytab,zztab,xxref,yyref,zzref
       common /var/ theta(maxres),phi(maxres),alph(maxres),omeg(maxres),
      &          vbld(2*maxres),thetaref(maxres),phiref(maxres),
      &          costtab(maxres), sinttab(maxres), cost2tab(maxres),
+     &          omicron(2,maxres),tauangle(3,maxres),
      &          sint2tab(maxres),xxtab(maxres),yytab(maxres),
      &          zztab(maxres),xxref(maxres),yyref(maxres),zzref(maxres),
      &          ialph(maxres,2),ivar(4*maxres2),ntheta,nphi,nside,nvar

diff --git a/source/unres/src_MD-M/DIMENSIONS b/source/unres/src_MD-M/DIMENSIONS
index d9992af..6815ae9 100644 (file)
--- a/source/unres/src_MD-M/DIMENSIONS
+++ b/source/unres/src_MD-M/DIMENSIONS
@@ -45,7 +45,7 @@ C Max. number of contacts per residue
 c      parameter (maxconts=50)
 C Number of AA types (at present only natural AA's will be handled
       integer ntyp,ntyp1
-      parameter (ntyp=20,ntyp1=ntyp+1)
+      parameter (ntyp=24,ntyp1=ntyp+1)
 C Max. number of types of dihedral angles & multiplicity of torsional barriers
 C and the number of terms in double torsionals
       integer maxtor,maxterm,maxlor,maxtermd_1,maxtermd_2
@@ -59,7 +59,7 @@ C virtual-bond angle bending potentials
      & mmaxtheterm=maxtheterm)
 c Max number of torsional terms in SCCOR
       integer maxterm_sccor
-      parameter (maxterm_sccor=3)
+      parameter (maxterm_sccor=6)
 C Max. number of lobes in SC distribution
       integer maxlob
       parameter (maxlob=4)

diff --git a/source/unres/src_MD-M/MD.F b/source/unres/src_MD-M/MD.F
index 704947a..f65a527 100644 (file)
--- a/source/unres/src_MD-M/MD.F
+++ b/source/unres/src_MD-M/MD.F
@@ -189,7 +189,7 @@ c Variable time step algorithm.
           enddo
         enddo
         do i=nnt,nct
-          if (itype(i).ne.10 .and. itype(i).ne.21) then
+          if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
             do j=1,3
               ind=ind+1
               v_work(ind)=d_t(j,i+nres)
@@ -291,7 +291,7 @@ c------------------------------------------------
       double precision difftol /1.0d-5/
       nbond=nct-nnt
       do i=nnt,nct
-        if (itype(i).ne.10 .and. itype(i).ne.21) nbond=nbond+1
+        if (itype(i).ne.10 .and. itype(i).ne.ntyp1) nbond=nbond+1
       enddo
 c
       if (lprn1) then
@@ -313,7 +313,7 @@ c
         ind=ind+3
       enddo
       do i=nnt,nct
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
+        if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
           ind1=ind1+1
           do j=1,3
             Bmat(ind+j,ind1)=dC_norm(j,i+nres)
@@ -390,7 +390,7 @@ c
           Td(i)=Td(i)+vbl*Tmat(i,ind)
         enddo
         do k=nnt,nct
-          if (itype(k).ne.10 .and. itype(i).ne.21) then
+          if (itype(k).ne.10 .and. itype(i).ne.ntyp1) then
             ind=ind+1
             Td(i)=Td(i)+vbldsc0(1,itype(k))*Tmat(i,ind)
           endif
@@ -423,7 +423,7 @@ c
         enddo
       enddo
       do i=nnt,nct
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
+        if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
           do j=1,3
             ind=ind+1
             zapas(ind)=-gxcart(j,i)+stochforcvec(ind)
@@ -494,7 +494,7 @@ c
      &        i,(dC(j,i),j=1,3),xx
         enddo
         do i=nnt,nct
-          if (itype(i).ne.10 .and. itype(i).ne.21) then
+          if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
             ind=ind+1
             xx=vbld(i+nres)-vbldsc0(1,itype(i))
             write (iout,'(i5,3f10.5,5x,f10.5,e15.5)') 
@@ -522,7 +522,7 @@ c      do iter=1,maxiter
         endif
       enddo
       do i=nnt,nct
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
+        if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
           ind=ind+1
           blen2 = scalar(dc(1,i+nres),dc(1,i+nres))
           ppvec(ind)=2*vbldsc0(1,itype(i))**2-blen2
@@ -565,7 +565,7 @@ c      do iter=1,maxiter
         ind=ind+3
       enddo
       do i=nnt,nct
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
+        if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
           do j=1,3
             dc(j,i+nres)=zapas(ind+j)
             dc_work(ind+j)=zapas(ind+j)
@@ -609,7 +609,7 @@ c   Building the chain from the newly calculated coordinates
      &        i,(dC(j,i),j=1,3),xx
         enddo
         do i=nnt,nct
-          if (itype(i).ne.10 .and. itype(i).ne.21) then
+          if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
             ind=ind+1
             xx=vbld(i+nres)-vbldsc0(1,itype(i))
             write (iout,'(i5,3f10.5,5x,f10.5,e15.5)') 
@@ -1178,7 +1178,7 @@ c  forces).
         enddo
       enddo
       do i=nnt,nct
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
+        if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
           inres=i+nres
           do j=1,3
             d_t(j,inres)=d_t(j,inres)+0.5d0*d_a(j,inres)*d_time
@@ -1221,7 +1221,7 @@ c Applying velocity Verlet algorithm - step 1 to coordinates
         enddo
       enddo
       do i=nnt,nct
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
+        if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
           inres=i+nres
           do j=1,3    
             adt=d_a_old(j,inres)*d_time
@@ -1258,7 +1258,7 @@ c  Step 2 of the velocity Verlet algorithm: update velocities
         enddo
       enddo
       do i=nnt,nct
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
+        if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
           inres=i+nres
           do j=1,3
             d_t(j,inres)=d_t_new(j,inres)+0.5d0*d_a(j,inres)*d_time
@@ -1360,7 +1360,7 @@ c
         ind=ind+3
       enddo
       do i=nnt,nct
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
+        if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
           inres=i+nres
           do j=1,3    
             adt=(d_a_old(j,inres)+d_af_work(ind+j))*d_time
@@ -1436,7 +1436,7 @@ c
         ind=ind+3
       enddo
       do i=nnt,nct
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
+        if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
           inres=i+nres
           do j=1,3
             d_t(j,inres)=d_t_new(j,inres)+(0.5d0*(d_a(j,inres)
@@ -1482,7 +1482,7 @@ c Side chains
         do j=1,3
           accel(j)=aux(j)
         enddo
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
+        if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
           do j=1,3 
             accel(j)=accel(j)+d_a(j,i+nres)-d_a_old(j,i+nres)
           enddo
@@ -1527,7 +1527,7 @@ c            write (iout,*) "back",i,j,epdriftij
           enddo
         endif
 c Side chains
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
+        if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
           do j=1,3 
             epdriftij=
      &       dabs((d_a(j,i+nres)-d_a_old(j,i+nres))*gxcart(j,i))
@@ -1574,7 +1574,7 @@ c      write(iout,*) "fact", fact
         enddo
       enddo
       do i=nnt,nct
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
+        if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
           inres=i+nres
           do j=1,3
             d_t(j,inres)=fact*d_t(j,inres)
@@ -1628,7 +1628,7 @@ c if the friction coefficients do not depend on surface area
           stdforcp(i)=stdfp*dsqrt(gamp)
         enddo
         do i=nnt,nct
-          stdforcsc(i)=stdfsc(itype(i))*dsqrt(gamsc(itype(i)))
+          stdforcsc(i)=stdfsc(itype(i))*dsqrt(gamsc(iabs(itype(i))))
         enddo
       endif
 c Open the pdb file for snapshotshots
@@ -1933,7 +1933,7 @@ c Transfer to the d_t vector
       do i=nnt,nct-1
         do j=1,3 
           ind=ind+1
-          if (itype(i).ne.21 .and. itype(i+1).ne.21) then
+          if (itype(i).ne.ntyp1 .and. itype(i+1).ne.ntyp1) then
             d_t(j,i)=d_t_work(ind)
           else
             d_t(j,i)=0.0d0
@@ -1941,7 +1941,7 @@ c Transfer to the d_t vector
         enddo
       enddo
       do i=nnt,nct
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
+        if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
           do j=1,3
             ind=ind+1
             d_t(j,i+nres)=d_t_work(ind)
@@ -2174,7 +2174,7 @@ c      enddo
         ind=ind+3
       enddo
       do i=nnt,nct
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
+        if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
           do j=1,3
             dc_work(ind+j)=dc_old(j,i+nres)
             d_t_work(ind+j)=d_t_old(j,i+nres)
@@ -2222,7 +2222,7 @@ c      enddo
         ind=ind+3
       enddo
       do i=nnt,nct
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
+        if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
           inres=i+nres
           do j=1,3
             dc(j,inres)=dc_work(ind+j)
@@ -2283,7 +2283,7 @@ c
         ind=ind+3
       enddo
       do i=nnt,nct
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
+        if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
           inres=i+nres
           do j=1,3
             d_t(j,inres)=d_t_work(ind+j)
@@ -2440,7 +2440,7 @@ c      enddo
         ind=ind+3
       enddo
       do i=nnt,nct
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
+        if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
           do j=1,3
             dc_work(ind+j)=dc_old(j,i+nres)
             d_t_work(ind+j)=d_t_old(j,i+nres)
@@ -2489,7 +2489,7 @@ c      enddo
         ind=ind+3
       enddo
       do i=nnt,nct
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
+        if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
           inres=i+nres
           do j=1,3
             dc(j,inres)=dc_work(ind+j)
@@ -2550,7 +2550,7 @@ c          ddt2=ddt2+vrand_mat2(i,j)*stochforcvecV(j)
         ind=ind+3
       enddo
       do i=nnt,nct
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
+        if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
           inres=i+nres
           do j=1,3
             d_t(j,inres)=d_t_work(ind+j)

diff --git a/source/unres/src_MD-M/MD_A-MTS.F b/source/unres/src_MD-M/MD_A-MTS.F
index d3c3cb0..1144934 100644 (file)
--- a/source/unres/src_MD-M/MD_A-MTS.F
+++ b/source/unres/src_MD-M/MD_A-MTS.F
@@ -209,7 +209,7 @@ c Variable time step algorithm.
           enddo
         enddo
         do i=nnt,nct
-          if (itype(i).ne.10 .and. itype(i).ne.21) then
+          if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
             do j=1,3
               ind=ind+1
               v_work(ind)=d_t(j,i+nres)
@@ -955,7 +955,7 @@ c  forces).
         enddo
       enddo
       do i=nnt,nct
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
+        if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
           inres=i+nres
           do j=1,3
             d_t(j,inres)=d_t(j,inres)+0.5d0*d_a(j,inres)*d_time
@@ -1005,7 +1005,7 @@ c Applying velocity Verlet algorithm - step 1 to coordinates
         enddo
       enddo
       do i=nnt,nct
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
+        if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
           inres=i+nres
           do j=1,3    
             adt=d_a_old(j,inres)*d_time
@@ -1049,7 +1049,7 @@ c  Step 2 of the velocity Verlet algorithm: update velocities
         enddo
       enddo
       do i=nnt,nct
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
+        if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
           inres=i+nres
           do j=1,3
             d_t(j,inres)=d_t_new(j,inres)+0.5d0*d_a(j,inres)*d_time
@@ -1148,7 +1148,7 @@ c
         ind=ind+3
       enddo
       do i=nnt,nct
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
+        if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
           inres=i+nres
           do j=1,3    
             adt=(d_a_old(j,inres)+d_af_work(ind+j))*d_time
@@ -1213,7 +1213,7 @@ c
         ind=ind+3
       enddo
       do i=nnt,nct
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
+        if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
           inres=i+nres
           do j=1,3
             d_t(j,inres)=d_t_new(j,inres)+(0.5d0*(d_a(j,inres)
@@ -1260,6 +1260,7 @@ c            accel(j)=aux(j)+0.5d0*(d_a(j,i)-d_a_old(j,i))
 c            if (dabs(accel(j)).gt.amax) amax=dabs(accel(j))
             if (dabs(accel(j)).gt.dabs(accel_old(j))) then
               dacc=dabs(accel(j)-accel_old(j))
+c              write (iout,*) i,dacc
               if (dacc.gt.amax) amax=dacc
             endif
           enddo
@@ -1278,7 +1279,7 @@ c        accel(j)=aux(j)
         enddo
       endif
       do i=nnt,nct
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
+        if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
           do j=1,3 
 c            accel(j)=accel(j)+d_a(j,i+nres)-d_a_old(j,i+nres)
             accel_old(j)=accel_old(j)+d_a_old(j,i+nres)
@@ -1289,6 +1290,7 @@ c            accel(j)=accel(j)+d_a(j,i+nres)-d_a_old(j,i+nres)
 c          if (dabs(accel(j)).gt.amax) amax=dabs(accel(j))
           if (dabs(accel(j)).gt.dabs(accel_old(j))) then
             dacc=dabs(accel(j)-accel_old(j))
+c            write (iout,*) "side-chain",i,dacc
             if (dacc.gt.amax) amax=dacc
           endif
         enddo
@@ -1331,7 +1333,7 @@ c            write (iout,*) "back",i,j,epdriftij
           enddo
         endif
 c Side chains
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
+        if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
           do j=1,3 
             epdriftij=
      &       dabs((d_a(j,i+nres)-d_a_old(j,i+nres))*gxcart(j,i))
@@ -1378,7 +1380,7 @@ c      write(iout,*) "fact", fact
         enddo
       enddo
       do i=nnt,nct
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
+        if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
           inres=i+nres
           do j=1,3
             d_t(j,inres)=fact*d_t(j,inres)
@@ -1433,7 +1435,8 @@ c if the friction coefficients do not depend on surface area
           stdforcp(i)=stdfp*dsqrt(gamp)
         enddo
         do i=nnt,nct
-          stdforcsc(i)=stdfsc(itype(i))*dsqrt(gamsc(itype(i)))
+          stdforcsc(i)=stdfsc(iabs(itype(i)))
+     &                *dsqrt(gamsc(iabs(itype(i))))
         enddo
       endif
 c Open the pdb file for snapshotshots
@@ -1824,7 +1827,7 @@ c Transfer to the d_t vector
         enddo
       enddo
       do i=nnt,nct
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
+        if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
           do j=1,3
             ind=ind+1
             d_t(j,i+nres)=d_t_work(ind)
@@ -2053,7 +2056,7 @@ c      enddo
         ind=ind+3
       enddo
       do i=nnt,nct
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
+        if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
           do j=1,3
             dc_work(ind+j)=dc_old(j,i+nres)
             d_t_work(ind+j)=d_t_old(j,i+nres)
@@ -2162,7 +2165,7 @@ c
         ind=ind+3
       enddo
       do i=nnt,nct
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
+        if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
           inres=i+nres
           do j=1,3
             d_t(j,inres)=d_t_work(ind+j)
@@ -2319,7 +2322,7 @@ c      enddo
         ind=ind+3
       enddo
       do i=nnt,nct
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
+        if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
           do j=1,3
             dc_work(ind+j)=dc_old(j,i+nres)
             d_t_work(ind+j)=d_t_old(j,i+nres)
@@ -2368,7 +2371,7 @@ c      enddo
         ind=ind+3
       enddo
       do i=nnt,nct
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
+        if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
           inres=i+nres
           do j=1,3
             dc(j,inres)=dc_work(ind+j)
@@ -2429,7 +2432,7 @@ c          ddt2=ddt2+vrand_mat2(i,j)*stochforcvecV(j)
         ind=ind+3
       enddo
       do i=nnt,nct
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
+        if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
           inres=i+nres
           do j=1,3
             d_t(j,inres)=d_t_work(ind+j)

diff --git a/source/unres/src_MD-M/Makefile b/source/unres/src_MD-M/Makefile
index 8db4abe..ef18714 100644 (file)
--- a/source/unres/src_MD-M/Makefile
+++ b/source/unres/src_MD-M/Makefile
@@ -1,7 +1,9 @@
 CPPFLAGS = -DLINUX -DUNRES -DMP -DMPI \
            -DPGI -DSPLITELE -DISNAN -DAMD64 \
            -DPROCOR -DLANG0 \
-       -DCRYST_BOND -DCRYST_THETA -DCRYST_SC 
+           -DSCCORPDB  
+#          -DCRYST_BOND -DCRYST_THETA -DCRYST_SC 
+#      -DSCCORPDB 
 ## -DPROCOR
 ## -DMOMENT
 #-DCO_BIAS
@@ -14,8 +16,9 @@ INSTALL_DIR = /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh
 #FC= /usr/local/opt/intel/compiler60/ia32/bin/ifc
 FC= ifort
 
-OPT =  -O3 -ip -w
-
+#OPT =  -O3 -ip -w
+OPT = -g -CB
+#OPT = -g
 CFLAGS = -DSGI -c
 
 FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include
@@ -23,10 +26,10 @@ FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)/include
 FFLAGS2 = -c -w -O0 -I$(INSTALL_DIR)/include
 FFLAGSE = -c -w -O3 -ipo -ipo_obj  -opt_report -I$(INSTALL_DIR)/include
 
-BIN = ../../../bin/unres/MD/unres_Tc_procor_oldparm_em64-D-symetr.exe
-#LIBS = -L$(INSTALL_DIR)/lib_pgi -lmpich ../../lib/xdrf/libxdrf.a
+BIN = ../../../bin/unres/MD-M/unres_Tc_procor_newparm_em64-D-symetr.exe
+#LIBS = -L$(INSTALL_DIR)/lib_pgi -lmpich xdrf/libxdrf.a
 #LIBS = -L$(INSTALL_DIR)/lib_ifort -lmpich xdrf/libxdrf.a
-LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdrf.a -g -d2 -CA -CB
+LIBS = -L$(INSTALL_DIR)/lib -lmpich ../../lib/xdrf_em64/libxdrf.a -g -d2 -CA -CB
 
 ARCH = LINUX
 PP = /lib/cpp -P

diff --git a/source/unres/src_MD-M/checkder_p.F b/source/unres/src_MD-M/checkder_p.F
index 26854e6..0539e48 100644 (file)
--- a/source/unres/src_MD-M/checkder_p.F
+++ b/source/unres/src_MD-M/checkder_p.F
@@ -513,7 +513,20 @@ c-------------------------------------------------------------------------
      &     +(c(j,i+1)-c(j,i))/dnorm2)
         enddo
         be=0.0D0
-        if (i.gt.2) phi(i+1)=beta(i-2,i-1,i,i+1)
+        if (i.gt.2) then
+        if (i.le.nres) phi(i+1)=beta(i-2,i-1,i,i+1)
+        if ((itype(i).ne.10).and.(itype(i-1).ne.10)) then
+         tauangle(3,i+1)=beta(i+nres-1,i-1,i,i+nres)
+        endif
+        if (itype(i-1).ne.10) then
+         tauangle(1,i+1)=beta(i-1+nres,i-1,i,i+1)
+         omicron(1,i)=alpha(i-2,i-1,i-1+nres)
+         omicron(2,i)=alpha(i-1+nres,i-1,i)
+        endif
+        if (itype(i).ne.10) then
+         tauangle(2,i+1)=beta(i-2,i-1,i,i+nres)
+        endif
+        endif
         omeg(i)=beta(nres+i,i,maxres2,i+1)
         alph(i)=alpha(nres+i,i,maxres2)
         theta(i+1)=alpha(i-1,i,i+1)

diff --git a/source/unres/src_MD-M/cinfo.f b/source/unres/src_MD-M/cinfo.f
new file mode 100644 (file)
index 0000000..213308f
--- /dev/null
+++ b/source/unres/src_MD-M/cinfo.f
@@ -0,0 +1,33 @@
+C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C
+C 2 3 3491
+      subroutine cinfo
+      include 'COMMON.IOUNITS'
+      write(iout,*)'++++ Compile info ++++'
+      write(iout,*)'Version 2.3 build 3491'
+      write(iout,*)'compiled Wed Dec 12 07:17:09 2012'
+      write(iout,*)'compiled by aks255@matrix.chem.cornell.edu'
+      write(iout,*)'OS name:    Linux '
+      write(iout,*)'OS release: 2.6.34.9-69.fc13.x86_64 '
+      write(iout,*)'OS version:',
+     & ' #1 SMP Tue May 3 09:23:03 UTC 2011 '
+      write(iout,*)'flags:'
+      write(iout,*)'CPPFLAGS = -DLINUX -DUNRES -DMP -DMPI \\'
+      write(iout,*)'           -DPGI -DSPLITELE -DISNAN -DAMD64 \\'
+      write(iout,*)'           -DPROCOR -DLANG0 \\'
+      write(iout,*)'           -DSCCORPDB      '
+      write(iout,*)'INSTALL_DIR = /users/software/mpich-1.2.7p1_int...'
+      write(iout,*)'FC= ifort'
+      write(iout,*)'OPT = -g -CB'
+      write(iout,*)'CFLAGS = -DSGI -c'
+      write(iout,*)'FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include'
+      write(iout,*)'FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)...'
+      write(iout,*)'FFLAGS2 = -c -w -O0 -I$(INSTALL_DIR)/include'
+      write(iout,*)'FFLAGSE = -c -w -O3 -ipo -ipo_obj  -opt_report ...'
+      write(iout,*)'BIN = ../../../bin/unres/MD-M/unres_Tc_procor_n...'
+      write(iout,*)'LIBS = -L$(INSTALL_DIR)/lib -lmpich ../../lib/x...'
+      write(iout,*)'ARCH = LINUX'
+      write(iout,*)'PP = /lib/cpp -P'
+      write(iout,*)'object = unres.o arcos.o cartprint.o chainbuild...'
+      write(iout,*)'++++ End of compile info ++++'
+      return
+      end

diff --git a/source/unres/src_MD-M/contact.f b/source/unres/src_MD-M/contact.f
index a244d86..24b11d6 100644 (file)
--- a/source/unres/src_MD-M/contact.f
+++ b/source/unres/src_MD-M/contact.f
@@ -12,9 +12,9 @@
       ncont=0
       kkk=3
       do i=nnt+kkk,nct
-        iti=itype(i)
+        iti=iabs(itype(i))
         do j=nnt,i-kkk
-          itj=itype(j)
+          itj=iabs(itype(j))
           if (ipot.ne.4) then
 c           rcomp=sigmaii(iti,itj)+1.0D0
             rcomp=facont*sigmaii(iti,itj)

diff --git a/source/unres/src_MD-M/elecont.f b/source/unres/src_MD-M/elecont.f
index 634e908..a962630 100644 (file)
--- a/source/unres/src_MD-M/elecont.f
+++ b/source/unres/src_MD-M/elecont.f
@@ -42,7 +42,7 @@ c      data epp    / 0.3045d0, 0.3649d0, 0.3649d0, 0.5743d0/
       ees=0.0
       evdw=0.0
       do 1 i=nnt,nct-2
-        if (itype(i).eq.21 .or. itype(i+1).eq.21) goto 1
+        if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) goto 1
         xi=c(1,i)
         yi=c(2,i)
         zi=c(3,i)
@@ -53,7 +53,7 @@ c      data epp    / 0.3045d0, 0.3649d0, 0.3649d0, 0.5743d0/
         ymedi=yi+0.5*dyi
         zmedi=zi+0.5*dzi
         do 4 j=i+2,nct-1
-          if (itype(j).eq.21 .or. itype(j+1).eq.21) goto 4
+          if (itype(j).eq.ntyp1 .or. itype(j+1).eq.ntyp1) goto 4
           ind=ind+1
           iteli=itel(i)
           itelj=itel(j)

diff --git a/source/unres/src_MD-M/energy_p_new-sep_barrier.F b/source/unres/src_MD-M/energy_p_new-sep_barrier.F
index 815ca5a..6592ace 100644 (file)
--- a/source/unres/src_MD-M/energy_p_new-sep_barrier.F
+++ b/source/unres/src_MD-M/energy_p_new-sep_barrier.F
@@ -37,7 +37,7 @@ c      write(iout,*)'Entering ELJ nnt=',nnt,' nct=',nct,' expon=',expon
       evdw=0.0D0
       do i=iatsc_s,iatsc_e
         itypi=itype(i)
-        if (itypi.eq.21) cycle
+        if (itypi.eq.ntyp1) cycle
         itypi1=itype(i+1)
         xi=c(1,nres+i)
         yi=c(2,nres+i)
@@ -50,7 +50,7 @@ cd        write (iout,*) 'i=',i,' iint=',iint,' istart=',istart(i,iint),
 cd   &                  'iend=',iend(i,iint)
           do j=istart(i,iint),iend(i,iint)
             itypj=itype(j)
-            if (itypj.eq.21) cycle
+            if (itypj.eq.ntyp1) cycle
             xj=c(1,nres+j)-xi
             yj=c(2,nres+j)-yi
             zj=c(3,nres+j)-zi
@@ -123,7 +123,7 @@ c      write(iout,*)'Entering ELJ nnt=',nnt,' nct=',nct,' expon=',expon
       evdw=0.0D0
       do i=iatsc_s,iatsc_e
         itypi=itype(i)
-        if (itypi.eq.21) cycle
+        if (itypi.eq.ntyp1) cycle
         itypi1=itype(i+1)
         xi=c(1,nres+i)
         yi=c(2,nres+i)
@@ -138,7 +138,7 @@ cd        write (iout,*) 'i=',i,' iint=',iint,' istart=',istart(i,iint),
 cd   &                  'iend=',iend(i,iint)
           do j=istart(i,iint),iend(i,iint)
             itypj=itype(j)
-            if (itypj.eq.21) cycle
+            if (itypj.eq.ntyp1) cycle
             xj=c(1,nres+j)-xi
             yj=c(2,nres+j)-yi
             zj=c(3,nres+j)-zi
@@ -209,7 +209,7 @@ c     print *,'Entering ELJK nnt=',nnt,' nct=',nct,' expon=',expon
       evdw=0.0D0
       do i=iatsc_s,iatsc_e
         itypi=itype(i)
-        if (itypi.eq.21) cycle
+        if (itypi.eq.ntyp1) cycle
         itypi1=itype(i+1)
         xi=c(1,nres+i)
         yi=c(2,nres+i)
@@ -220,7 +220,7 @@ C
         do iint=1,nint_gr(i)
           do j=istart(i,iint),iend(i,iint)
             itypj=itype(j)
-            if (itypj.eq.21) cycle
+            if (itypj.eq.ntyp1) cycle
             xj=c(1,nres+j)-xi
             yj=c(2,nres+j)-yi
             zj=c(3,nres+j)-zi
@@ -292,7 +292,7 @@ c     print *,'Entering ELJK nnt=',nnt,' nct=',nct,' expon=',expon
       evdw=0.0D0
       do i=iatsc_s,iatsc_e
         itypi=itype(i)
-        if (itypi.eq.21) cycle
+        if (itypi.eq.ntyp1) cycle
         itypi1=itype(i+1)
         xi=c(1,nres+i)
         yi=c(2,nres+i)
@@ -303,7 +303,7 @@ C
         do iint=1,nint_gr(i)
           do j=istart(i,iint),iend(i,iint)
             itypj=itype(j)
-            if (itypj.eq.21) cycle
+            if (itypj.eq.ntyp1) cycle
             xj=c(1,nres+j)-xi
             yj=c(2,nres+j)-yi
             zj=c(3,nres+j)-zi
@@ -384,7 +384,7 @@ c     endif
       ind=0
       do i=iatsc_s,iatsc_e
         itypi=itype(i)
-        if (itypi.eq.21) cycle
+        if (itypi.eq.ntyp1) cycle
         itypi1=itype(i+1)
         xi=c(1,nres+i)
         yi=c(2,nres+i)
@@ -401,7 +401,7 @@ C
           do j=istart(i,iint),iend(i,iint)
             ind=ind+1
             itypj=itype(j)
-            if (itypj.eq.21) cycle
+            if (itypj.eq.ntyp1) cycle
 c            dscj_inv=dsc_inv(itypj)
             dscj_inv=vbld_inv(j+nres)
             chi1=chi(itypi,itypj)
@@ -497,7 +497,7 @@ c     endif
       ind=0
       do i=iatsc_s,iatsc_e
         itypi=itype(i)
-        if (itypi.eq.21) cycle
+        if (itypi.eq.ntyp1) cycle
         itypi1=itype(i+1)
         xi=c(1,nres+i)
         yi=c(2,nres+i)
@@ -514,7 +514,7 @@ C
           do j=istart(i,iint),iend(i,iint)
             ind=ind+1
             itypj=itype(j)
-            if (itypj.eq.21) cycle
+            if (itypj.eq.ntyp1) cycle
 c            dscj_inv=dsc_inv(itypj)
             dscj_inv=vbld_inv(j+nres)
             chi1=chi(itypi,itypj)
@@ -607,7 +607,7 @@ c     if (icall.eq.0) lprn=.false.
       ind=0
       do i=iatsc_s,iatsc_e
         itypi=itype(i)
-        if (itypi.eq.21) cycle
+        if (itypi.eq.ntyp1) cycle
         itypi1=itype(i+1)
         xi=c(1,nres+i)
         yi=c(2,nres+i)
@@ -626,7 +626,7 @@ C
           do j=istart(i,iint),iend(i,iint)
             ind=ind+1
             itypj=itype(j)
-            if (itypj.eq.21) cycle
+            if (itypj.eq.ntyp1) cycle
 c            dscj_inv=dsc_inv(itypj)
             dscj_inv=vbld_inv(j+nres)
 c            write (iout,*) "j",j,dsc_inv(itypj),dscj_inv,
@@ -745,7 +745,7 @@ c     if (icall.eq.0) lprn=.false.
       ind=0
       do i=iatsc_s,iatsc_e
         itypi=itype(i)
-        if (itypi.eq.21) cycle
+        if (itypi.eq.ntyp1) cycle
         itypi1=itype(i+1)
         xi=c(1,nres+i)
         yi=c(2,nres+i)
@@ -764,7 +764,7 @@ C
           do j=istart(i,iint),iend(i,iint)
             ind=ind+1
             itypj=itype(j)
-            if (itypj.eq.21) cycle
+            if (itypj.eq.ntyp1) cycle
 c            dscj_inv=dsc_inv(itypj)
             dscj_inv=vbld_inv(j+nres)
 c            write (iout,*) "j",j,dsc_inv(itypj),dscj_inv,
@@ -882,7 +882,7 @@ c     if (icall.eq.0) lprn=.true.
       ind=0
       do i=iatsc_s,iatsc_e
         itypi=itype(i)
-        if (itypi.eq.21) cycle
+        if (itypi.eq.ntyp1) cycle
         itypi1=itype(i+1)
         xi=c(1,nres+i)
         yi=c(2,nres+i)
@@ -899,7 +899,7 @@ C
           do j=istart(i,iint),iend(i,iint)
             ind=ind+1
             itypj=itype(j)
-            if (itypj.eq.21) cycle
+            if (itypj.eq.ntyp1) cycle
 c            dscj_inv=dsc_inv(itypj)
             dscj_inv=vbld_inv(j+nres)
             sig0ij=sigma(itypi,itypj)
@@ -1004,7 +1004,7 @@ c     if (icall.eq.0) lprn=.true.
       ind=0
       do i=iatsc_s,iatsc_e
         itypi=itype(i)
-        if (itypi.eq.21) cycle
+        if (itypi.eq.ntyp1) cycle
         itypi1=itype(i+1)
         xi=c(1,nres+i)
         yi=c(2,nres+i)
@@ -1021,7 +1021,7 @@ C
           do j=istart(i,iint),iend(i,iint)
             ind=ind+1
             itypj=itype(j)
-            if (itypj.eq.21) cycle
+            if (itypj.eq.ntyp1) cycle
 c            dscj_inv=dsc_inv(itypj)
             dscj_inv=vbld_inv(j+nres)
             sig0ij=sigma(itypi,itypj)
@@ -1262,8 +1262,8 @@ C
 C Loop over i,i+2 and i,i+3 pairs of the peptide groups
 C
       do i=iturn3_start,iturn3_end
-        if (itype(i).eq.21 .or. itype(i+1).eq.21
-     &  .or. itype(i+2).eq.21 .or. itype(i+3).eq.21) cycle
+        if (itype(i).eq.ntyp1.or. itype(i+1).eq.ntyp1
+     &  .or. itype(i+2).eq.ntyp1 .or. itype(i+3).eq.ntyp1) cycle
         dxi=dc(1,i)
         dyi=dc(2,i)
         dzi=dc(3,i)
@@ -1279,9 +1279,9 @@ C
         num_cont_hb(i)=num_conti
       enddo
       do i=iturn4_start,iturn4_end
-        if (itype(i).eq.21 .or. itype(i+1).eq.21
-     &    .or. itype(i+3).eq.21
-     &    .or. itype(i+4).eq.21) cycle
+        if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1
+     &    .or. itype(i+3).eq.ntyp1
+     &    .or. itype(i+4).eq.ntyp1) cycle
         dxi=dc(1,i)
         dyi=dc(2,i)
         dzi=dc(3,i)
@@ -1293,7 +1293,7 @@ C
         zmedi=c(3,i)+0.5d0*dzi
         num_conti=num_cont_hb(i)
         call eelecij_scale(i,i+3,ees,evdw1,eel_loc)
-        if (wturn4.gt.0.0d0 .and. itype(i+2).ne.21) 
+        if (wturn4.gt.0.0d0 .and. itype(i+2).ne.ntyp1) 
      &    call eturn4(i,eello_turn4)
         num_cont_hb(i)=num_conti
       enddo   ! i
@@ -1301,7 +1301,7 @@ c
 c Loop over all pairs of interacting peptide groups except i,i+2 and i,i+3
 c
       do i=iatel_s,iatel_e
-        if (itype(i).eq.21 .or. itype(i+1).eq.21) cycle
+        if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) cycle
         dxi=dc(1,i)
         dyi=dc(2,i)
         dzi=dc(3,i)
@@ -1314,7 +1314,7 @@ c
 c        write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i)
         num_conti=num_cont_hb(i)
         do j=ielstart(i),ielend(i)
-          if (itype(j).eq.21 .or. itype(j+1).eq.21) cycle
+          if (itype(j).eq.ntyp1 .or. itype(j+1).eq.ntyp1) cycle
           call eelecij_scale(i,j,ees,evdw1,eel_loc)
         enddo ! j
         num_cont_hb(i)=num_conti
@@ -2000,7 +2000,7 @@ c      write (iout,*) "iatel_s_vdw",iatel_s_vdw,
 c     & " iatel_e_vdw",iatel_e_vdw
       call flush(iout)
       do i=iatel_s_vdw,iatel_e_vdw
-        if (itype(i).eq.21 .or. itype(i+1).eq.21) cycle
+        if (itype(i).eq.ntyp1.or. itype(i+1).eq.ntyp1) cycle
         dxi=dc(1,i)
         dyi=dc(2,i)
         dzi=dc(3,i)
@@ -2015,7 +2015,7 @@ c        write (iout,*) 'i',i,' ielstart',ielstart_vdw(i),
 c     &   ' ielend',ielend_vdw(i)
         call flush(iout)
         do j=ielstart_vdw(i),ielend_vdw(i)
-          if (itype(j).eq.21 .or. itype(j+1).eq.21) cycle
+          if (itype(j).eq.ntyp1 .or. itype(j+1).eq.ntyp1) cycle
           ind=ind+1
           iteli=itel(i)
           itelj=itel(j)
@@ -2088,7 +2088,7 @@ C
 cd    print '(a)','Enter ESCP'
 cd    write (iout,*) 'iatscp_s=',iatscp_s,' iatscp_e=',iatscp_e
       do i=iatscp_s,iatscp_e
-        if (itype(i).eq.21 .or. itype(i+1).eq.21) cycle
+        if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) cycle
         iteli=itel(i)
         xi=0.5D0*(c(1,i)+c(1,i+1))
         yi=0.5D0*(c(2,i)+c(2,i+1))
@@ -2098,7 +2098,7 @@ cd    write (iout,*) 'iatscp_s=',iatscp_s,' iatscp_e=',iatscp_e
 
         do j=iscpstart(i,iint),iscpend(i,iint)
           itypj=itype(j)
-          if (itypj.eq.21) cycle
+          if (itypj.eq.ntyp1) cycle
 C Uncomment following three lines for SC-p interactions
 c         xj=c(1,nres+j)-xi
 c         yj=c(2,nres+j)-yi
@@ -2189,7 +2189,7 @@ C
 cd    print '(a)','Enter ESCP'
 cd    write (iout,*) 'iatscp_s=',iatscp_s,' iatscp_e=',iatscp_e
       do i=iatscp_s,iatscp_e
-        if (itype(i).eq.21 .or. itype(i+1).eq.21) cycle
+        if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) cycle
         iteli=itel(i)
         xi=0.5D0*(c(1,i)+c(1,i+1))
         yi=0.5D0*(c(2,i)+c(2,i+1))
@@ -2199,7 +2199,7 @@ cd    write (iout,*) 'iatscp_s=',iatscp_s,' iatscp_e=',iatscp_e
 
         do j=iscpstart(i,iint),iscpend(i,iint)
           itypj=itype(j)
-          if (itypj.eq.21) cycle
+          if (itypj.eq.ntyp1) cycle
 C Uncomment following three lines for SC-p interactions
 c         xj=c(1,nres+j)-xi
 c         yj=c(2,nres+j)-yi

diff --git a/source/unres/src_MD-M/energy_p_new_barrier.F b/source/unres/src_MD-M/energy_p_new_barrier.F
index dee7c2f..d4e2092 100644 (file)
--- a/source/unres/src_MD-M/energy_p_new_barrier.F
+++ b/source/unres/src_MD-M/energy_p_new_barrier.F
@@ -296,6 +296,8 @@ C
       energia(17)=estr
       energia(20)=Uconst+Uconst_back
       energia(21)=esccor
+c    Here are the energies showed per procesor if the are more processors 
+c    per molecule then we sum it up in sum_energy subroutine 
 c      print *," Processor",myrank," calls SUM_ENERGY"
       call sum_energy(energia,.true.)
 c      print *," Processor",myrank," left SUM_ENERGY"
@@ -434,7 +436,7 @@ cMS$ATTRIBUTES C ::  proc_proc
 #ifdef MPI
       include 'mpif.h'
       double precision gradbufc(3,maxres),gradbufx(3,maxres),
-     &  glocbuf(4*maxres),gradbufc_sum(3,maxres)
+     &  glocbuf(4*maxres),gradbufc_sum(3,maxres),gloc_scbuf(3,maxres)
 #endif
       include 'COMMON.SETUP'
       include 'COMMON.IOUNITS'
@@ -447,6 +449,7 @@ cMS$ATTRIBUTES C ::  proc_proc
       include 'COMMON.CONTROL'
       include 'COMMON.TIME1'
       include 'COMMON.MAXGRAD'
+      include 'COMMON.SCCOR'
 #ifdef TIMING
       time01=MPI_Wtime()
 #endif
@@ -689,7 +692,6 @@ c      enddo
      &   +wturn3*gel_loc_turn3(i)
      &   +wturn6*gel_loc_turn6(i)
      &   +wel_loc*gel_loc_loc(i)
-     &   +wsccor*gsccor_loc(i)
       enddo
 #ifdef DEBUG
       write (iout,*) "gloc after adding corr"
@@ -708,6 +710,21 @@ c      enddo
         do i=1,4*nres
           glocbuf(i)=gloc(i,icg)
         enddo
+#define DEBUG
+#ifdef DEBUG
+      write (iout,*) "gloc_sc before reduce"
+      do i=1,nres
+       do j=1,1
+        write (iout,*) i,j,gloc_sc(j,i,icg)
+       enddo
+      enddo
+#endif
+#undef DEBUG
+        do i=1,nres
+         do j=1,3
+          gloc_scbuf(j,i)=gloc_sc(j,i,icg)
+         enddo
+        enddo
         time00=MPI_Wtime()
         call MPI_Barrier(FG_COMM,IERR)
         time_barrier_g=time_barrier_g+MPI_Wtime()-time00
@@ -719,6 +736,19 @@ c      enddo
         call MPI_Reduce(glocbuf(1),gloc(1,icg),4*nres,
      &    MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
         time_reduce=time_reduce+MPI_Wtime()-time00
+        call MPI_Reduce(gloc_scbuf(1,1),gloc_sc(1,1,icg),3*nres,
+     &    MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
+        time_reduce=time_reduce+MPI_Wtime()-time00
+#define DEBUG
+#ifdef DEBUG
+      write (iout,*) "gloc_sc after reduce"
+      do i=1,nres
+       do j=1,1
+        write (iout,*) i,j,gloc_sc(j,i,icg)
+       enddo
+      enddo
+#endif
+#undef DEBUG
 #ifdef DEBUG
       write (iout,*) "gloc after reduce"
       do i=1,4*nres
@@ -1025,9 +1055,9 @@ C
 c      write(iout,*)'Entering ELJ nnt=',nnt,' nct=',nct,' expon=',expon
       evdw=0.0D0
       do i=iatsc_s,iatsc_e
-        itypi=itype(i)
-        if (itypi.eq.21) cycle
-        itypi1=itype(i+1)
+        itypi=iabs(itype(i))
+        if (itypi.eq.ntyp1) cycle
+        itypi1=iabs(itype(i+1))
         xi=c(1,nres+i)
         yi=c(2,nres+i)
         zi=c(3,nres+i)
@@ -1040,8 +1070,8 @@ C
 cd        write (iout,*) 'i=',i,' iint=',iint,' istart=',istart(i,iint),
 cd   &                  'iend=',iend(i,iint)
           do j=istart(i,iint),iend(i,iint)
-            itypj=itype(j)
-            if (itypj.eq.21) cycle
+            itypj=iabs(itype(j)) 
+            if (itypj.eq.ntyp1) cycle
             xj=c(1,nres+j)-xi
             yj=c(2,nres+j)-yi
             zj=c(3,nres+j)-zi
@@ -1178,9 +1208,9 @@ C
 c     print *,'Entering ELJK nnt=',nnt,' nct=',nct,' expon=',expon
       evdw=0.0D0
       do i=iatsc_s,iatsc_e
-        itypi=itype(i)
-        if (itypi.eq.21) cycle
-        itypi1=itype(i+1)
+        itypi=iabs(itype(i))
+        if (itypi.eq.ntyp1) cycle
+        itypi1=iabs(itype(i+1))
         xi=c(1,nres+i)
         yi=c(2,nres+i)
         zi=c(3,nres+i)
@@ -1189,8 +1219,8 @@ C Calculate SC interaction energy.
 C
         do iint=1,nint_gr(i)
           do j=istart(i,iint),iend(i,iint)
-            itypj=itype(j)
-            if (itypj.eq.21) cycle
+            itypj=iabs(itype(j))
+            if (itypj.eq.ntyp1) cycle
             xj=c(1,nres+j)-xi
             yj=c(2,nres+j)-yi
             zj=c(3,nres+j)-zi
@@ -1271,9 +1301,9 @@ c     else
 c     endif
       ind=0
       do i=iatsc_s,iatsc_e
-        itypi=itype(i)
-        if (itypi.eq.21) cycle
-        itypi1=itype(i+1)
+        itypi=iabs(itype(i))
+        if (itypi.eq.ntyp1) cycle
+        itypi1=iabs(itype(i+1))
         xi=c(1,nres+i)
         yi=c(2,nres+i)
         zi=c(3,nres+i)
@@ -1288,8 +1318,8 @@ C
         do iint=1,nint_gr(i)
           do j=istart(i,iint),iend(i,iint)
             ind=ind+1
-            itypj=itype(j)
-            if (itypj.eq.21) cycle
+            itypj=iabs(itype(j))
+            if (itypj.eq.ntyp1) cycle
 c            dscj_inv=dsc_inv(itypj)
             dscj_inv=vbld_inv(j+nres)
             chi1=chi(itypi,itypj)
@@ -1391,9 +1421,9 @@ c     print *,'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon
 c     if (icall.eq.0) lprn=.false.
       ind=0
       do i=iatsc_s,iatsc_e
-        itypi=itype(i)
-        if (itypi.eq.21) cycle
-        itypi1=itype(i+1)
+        itypi=iabs(itype(i))
+        if (itypi.eq.ntyp1) cycle
+        itypi1=iabs(itype(i+1))
         xi=c(1,nres+i)
         yi=c(2,nres+i)
         zi=c(3,nres+i)
@@ -1410,8 +1440,8 @@ C
         do iint=1,nint_gr(i)
           do j=istart(i,iint),iend(i,iint)
             ind=ind+1
-            itypj=itype(j)
-            if (itypj.eq.21) cycle
+            itypj=iabs(itype(j))
+            if (itypj.eq.ntyp1) cycle
 c            dscj_inv=dsc_inv(itypj)
             dscj_inv=vbld_inv(j+nres)
 c            write (iout,*) "j",j,dsc_inv(itypj),dscj_inv,
@@ -1536,9 +1566,9 @@ c     print *,'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon
 c     if (icall.eq.0) lprn=.true.
       ind=0
       do i=iatsc_s,iatsc_e
-        itypi=itype(i)
-        if (itypi.eq.21) cycle
-        itypi1=itype(i+1)
+        itypi=iabs(itype(i))
+        if (itypi.eq.ntyp1) cycle
+        itypi1=iabs(itype(i+1))
         xi=c(1,nres+i)
         yi=c(2,nres+i)
         zi=c(3,nres+i)
@@ -1553,8 +1583,8 @@ C
         do iint=1,nint_gr(i)
           do j=istart(i,iint),iend(i,iint)
             ind=ind+1
-            itypj=itype(j)
-            if (itypj.eq.21) cycle
+            itypj=iabs(itype(j))
+            if (itypj.eq.ntyp1) cycle
 c            dscj_inv=dsc_inv(itypj)
             dscj_inv=vbld_inv(j+nres)
             sig0ij=sigma(itypi,itypj)
@@ -1784,9 +1814,9 @@ C
 cd    print *,'Entering Esoft_sphere nnt=',nnt,' nct=',nct
       evdw=0.0D0
       do i=iatsc_s,iatsc_e
-        itypi=itype(i)
-        if (itypi.eq.21) cycle
-        itypi1=itype(i+1)
+        itypi=iabs(itype(i))
+        if (itypi.eq.ntyp1) cycle
+        itypi1=iabs(itype(i+1))
         xi=c(1,nres+i)
         yi=c(2,nres+i)
         zi=c(3,nres+i)
@@ -1797,8 +1827,8 @@ C
 cd        write (iout,*) 'i=',i,' iint=',iint,' istart=',istart(i,iint),
 cd   &                  'iend=',iend(i,iint)
           do j=istart(i,iint),iend(i,iint)
-            itypj=itype(j)
-            if (itypj.eq.21) cycle
+            itypj=iabs(itype(j))
+            if (itypj.eq.ntyp1) cycle
             xj=c(1,nres+j)-xi
             yj=c(2,nres+j)-yi
             zj=c(3,nres+j)-zi
@@ -1866,7 +1896,7 @@ cd      write(iout,*) 'In EELEC_soft_sphere'
       eello_turn4=0.0d0
       ind=0
       do i=iatel_s,iatel_e
-        if (itype(i).eq.21 .or. itype(i+1).eq.21) cycle
+        if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) cycle
         dxi=dc(1,i)
         dyi=dc(2,i)
         dzi=dc(3,i)
@@ -1876,7 +1906,7 @@ cd      write(iout,*) 'In EELEC_soft_sphere'
         num_conti=0
 c        write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i)
         do j=ielstart(i),ielend(i)
-          if (itype(j).eq.21 .or. itype(j+1).eq.21) cycle
+          if (itype(j).eq.ntyp1 .or. itype(j+1).eq.ntyp1) cycle
           ind=ind+1
           iteli=itel(i)
           itelj=itel(j)
@@ -2341,7 +2371,11 @@ c        if (i .gt. iatel_s+2) then
         enddo
 c        if (i.gt. iatel_s+1 .and. i.lt.iatel_e+4) then
         if (i.gt. nnt+1 .and. i.lt.nct+1) then
-          iti1 = itortyp(itype(i-1))
+          if (itype(i-1).le.ntyp) then
+            iti1 = itortyp(itype(i-1))
+          else
+            iti1=ntortyp+1
+          endif
         else
           iti1=ntortyp+1
         endif
@@ -2755,8 +2789,8 @@ C
 C Loop over i,i+2 and i,i+3 pairs of the peptide groups
 C
       do i=iturn3_start,iturn3_end
-        if (itype(i).eq.21 .or. itype(i+1).eq.21 
-     &  .or. itype(i+2).eq.21 .or. itype(i+3).eq.21) cycle
+        if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1
+     &  .or. itype(i+2).eq.ntyp1 .or. itype(i+3).eq.ntyp1) cycle
         dxi=dc(1,i)
         dyi=dc(2,i)
         dzi=dc(3,i)
@@ -2772,9 +2806,9 @@ C
         num_cont_hb(i)=num_conti
       enddo
       do i=iturn4_start,iturn4_end
-        if (itype(i).eq.21 .or. itype(i+1).eq.21
-     &    .or. itype(i+3).eq.21
-     &    .or. itype(i+4).eq.21) cycle
+        if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1
+     &    .or. itype(i+3).eq.ntyp1
+     &    .or. itype(i+4).eq.ntyp1) cycle
         dxi=dc(1,i)
         dyi=dc(2,i)
         dzi=dc(3,i)
@@ -2786,7 +2820,7 @@ C
         zmedi=c(3,i)+0.5d0*dzi
         num_conti=num_cont_hb(i)
         call eelecij(i,i+3,ees,evdw1,eel_loc)
-        if (wturn4.gt.0.0d0 .and. itype(i+2).ne.21) 
+        if (wturn4.gt.0.0d0 .and. itype(i+2).ne.ntyp1) 
      &   call eturn4(i,eello_turn4)
         num_cont_hb(i)=num_conti
       enddo   ! i
@@ -2794,7 +2828,7 @@ c
 c Loop over all pairs of interacting peptide groups except i,i+2 and i,i+3
 c
       do i=iatel_s,iatel_e
-        if (itype(i).eq.21 .or. itype(i+1).eq.21) cycle
+        if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) cycle
         dxi=dc(1,i)
         dyi=dc(2,i)
         dzi=dc(3,i)
@@ -2808,7 +2842,7 @@ c        write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i)
         num_conti=num_cont_hb(i)
         do j=ielstart(i),ielend(i)
 c          write (iout,*) i,j,itype(i),itype(j)
-          if (itype(j).eq.21 .or. itype(j+1).eq.21) cycle
+          if (itype(j).eq.ntyp1.or. itype(j+1).eq.ntyp1) cycle
           call eelecij(i,j,ees,evdw1,eel_loc)
         enddo ! j
         num_cont_hb(i)=num_conti
@@ -2910,7 +2944,9 @@ cd     &      1.0D0/dsqrt(rrmij),evdwij,eesij,
 cd     &      xmedi,ymedi,zmedi,xj,yj,zj
 
           if (energy_dec) then 
-              write (iout,'(a6,2i5,0pf7.3)') 'evdw1',i,j,evdwij
+              write (iout,'(a6,2i5,0pf7.3,2i5,2e11.3)') 
+     &'evdw1',i,j,evdwij
+     &,iteli,itelj,aaa,evdw1
               write (iout,'(a6,2i5,0pf7.3)') 'ees',i,j,eesij
           endif
 
@@ -3242,6 +3278,7 @@ cd          write (iout,*) 'i',i,' j',j,' eel_loc_ij',eel_loc_ij
 
           if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
      &            'eelloc',i,j,eel_loc_ij
+c              write (iout,*) a22,muij(1),a23,muij(2),a32,muij(3)
 
           eel_loc=eel_loc+eel_loc_ij
 C Partial derivatives in virtual-bond dihedral angles gamma
@@ -3802,7 +3839,7 @@ C
 cd    print '(a)','Enter ESCP'
 cd    write (iout,*) 'iatscp_s=',iatscp_s,' iatscp_e=',iatscp_e
       do i=iatscp_s,iatscp_e
-        if (itype(i).eq.21 .or. itype(i+1).eq.21) cycle
+        if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) cycle
         iteli=itel(i)
         xi=0.5D0*(c(1,i)+c(1,i+1))
         yi=0.5D0*(c(2,i)+c(2,i+1))
@@ -3811,8 +3848,8 @@ cd    write (iout,*) 'iatscp_s=',iatscp_s,' iatscp_e=',iatscp_e
         do iint=1,nscp_gr(i)
 
         do j=iscpstart(i,iint),iscpend(i,iint)
-          if (itype(j).eq.21) cycle
-          itypj=itype(j)
+          if (itype(j).eq.ntyp1) cycle
+          itypj=iabs(itype(j))
 C Uncomment following three lines for SC-p interactions
 c         xj=c(1,nres+j)-xi
 c         yj=c(2,nres+j)-yi
@@ -3898,7 +3935,7 @@ C
 cd    print '(a)','Enter ESCP'
 cd    write (iout,*) 'iatscp_s=',iatscp_s,' iatscp_e=',iatscp_e
       do i=iatscp_s,iatscp_e
-        if (itype(i).eq.21 .or. itype(i+1).eq.21) cycle
+        if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) cycle
         iteli=itel(i)
         xi=0.5D0*(c(1,i)+c(1,i+1))
         yi=0.5D0*(c(2,i)+c(2,i+1))
@@ -3907,8 +3944,8 @@ cd    write (iout,*) 'iatscp_s=',iatscp_s,' iatscp_e=',iatscp_e
         do iint=1,nscp_gr(i)
 
         do j=iscpstart(i,iint),iscpend(i,iint)
-          itypj=itype(j)
-          if (itypj.eq.21) cycle
+          itypj=iabs(itype(j))
+          if (itypj.eq.ntyp1) cycle
 C Uncomment following three lines for SC-p interactions
 c         xj=c(1,nres+j)-xi
 c         yj=c(2,nres+j)-yi
@@ -3928,8 +3965,9 @@ C Uncomment following three lines for Ca-p interactions
           endif
           evdwij=e1+e2
           evdw2=evdw2+evdwij
-          if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
-     &        'evdw2',i,j,evdwij
+          if (energy_dec) write (iout,'(a6,2i5,0pf7.3,2i3,3e11.3)')
+     &        'evdw2',i,j,evdwij,iteli,itypj,fac,aad(itypj,iteli),
+     &       bad(itypj,iteli)
 C
 C Calculate contributions to the gradient in the virtual-bond and SC vectors.
 C
@@ -4024,7 +4062,8 @@ C iii and jjj point to the residues for which the distance is assigned.
 cd        write (iout,*) "i",i," ii",ii," iii",iii," jj",jj," jjj",jjj
 C 24/11/03 AL: SS bridges handled separately because of introducing a specific
 C    distance and angle dependent SS bond potential.
-        if (ii.gt.nres .and. itype(iii).eq.1 .and. itype(jjj).eq.1) then
+        if (ii.gt.nres .and. iabs(itype(iii)).eq.1 .and.
+     & iabs(itype(jjj)).eq.1) then
           call ssbond_ene(iii,jjj,eij)
           ehpb=ehpb+2*eij
 cd          write (iout,*) "eij",eij
@@ -4088,7 +4127,7 @@ C
       include 'COMMON.VAR'
       include 'COMMON.IOUNITS'
       double precision erij(3),dcosom1(3),dcosom2(3),gg(3)
-      itypi=itype(i)
+      itypi=iabs(itype(i))
       xi=c(1,nres+i)
       yi=c(2,nres+i)
       zi=c(3,nres+i)
@@ -4097,7 +4136,7 @@ C
       dzi=dc_norm(3,nres+i)
 c      dsci_inv=dsc_inv(itypi)
       dsci_inv=vbld_inv(nres+i)
-      itypj=itype(j)
+      itypj=iabs(itype(j))
 c      dscj_inv=dsc_inv(itypj)
       dscj_inv=vbld_inv(nres+j)
       xj=c(1,nres+j)-xi
@@ -4179,7 +4218,7 @@ c
       estr=0.0d0
       estr1=0.0d0
       do i=ibondp_start,ibondp_end
-        if (itype(i-1).eq.21 .or. itype(i).eq.21) then
+        if (itype(i-1).eq.ntyp1 .or. itype(i).eq.ntyp1) then
           estr1=estr1+gnmr1(vbld(i),-1.0d0,distchainmax)
           do j=1,3
           gradb(j,i-1)=gnmr1prim(vbld(i),-1.0d0,distchainmax)
@@ -4203,8 +4242,8 @@ c
 c 09/18/07 AL: multimodal bond potential based on AM1 CA-SC PMF's included
 c
       do i=ibond_start,ibond_end
-        iti=itype(i)
-        if (iti.ne.10 .and. iti.ne.21) then
+        iti=iabs(itype(i))
+        if (iti.ne.10 .and. iti.ne.ntyp1) then
           nbi=nbondterm(iti)
           if (nbi.eq.1) then
             diff=vbld(i+nres)-vbldsc0(1,iti)
@@ -4277,11 +4316,24 @@ c      time12=1.0d0
       etheta=0.0D0
 c     write (*,'(a,i2)') 'EBEND ICG=',icg
       do i=ithet_start,ithet_end
-        if (itype(i-1).eq.21) cycle
+        if (itype(i-1).eq.ntyp1) cycle
 C Zero the energy function and its derivative at 0 or pi.
         call splinthet(theta(i),0.5d0*delta,ss,ssd)
         it=itype(i-1)
-        if (i.gt.3 .and. itype(i-2).ne.21) then
+        ichir1=isign(1,itype(i-2))
+        ichir2=isign(1,itype(i))
+         if (itype(i-2).eq.10) ichir1=isign(1,itype(i-1))
+         if (itype(i).eq.10) ichir2=isign(1,itype(i-1))
+         if (itype(i-1).eq.10) then
+          itype1=isign(10,itype(i-2))
+          ichir11=isign(1,itype(i-2))
+          ichir12=isign(1,itype(i-2))
+          itype2=isign(10,itype(i))
+          ichir21=isign(1,itype(i))
+          ichir22=isign(1,itype(i))
+         endif
+
+        if (i.gt.3 .and. itype(i-2).ne.ntyp1) then
 #ifdef OSF
          phii=phi(i)
           if (phii.ne.phii) phii=150.0
@@ -4294,7 +4346,7 @@ C Zero the energy function and its derivative at 0 or pi.
           y(1)=0.0D0
           y(2)=0.0D0
         endif
-        if (i.lt.nres .and. itype(i).ne.21) then
+        if (i.lt.nres .and. itype(i).ne.ntyp1) then
 #ifdef OSF
          phii1=phi(i+1)
           if (phii1.ne.phii1) phii1=150.0
@@ -4314,15 +4366,27 @@ C dependent on the adjacent virtual-bond-valence angles (gamma1 & gamma2).
 C In following comments this theta will be referred to as t_c.
         thet_pred_mean=0.0d0
         do k=1,2
-          athetk=athet(k,it)
-          bthetk=bthet(k,it)
-          thet_pred_mean=thet_pred_mean+athetk*y(k)+bthetk*z(k)
+            athetk=athet(k,it,ichir1,ichir2)
+            bthetk=bthet(k,it,ichir1,ichir2)
+          if (it.eq.10) then
+             athetk=athet(k,itype1,ichir11,ichir12)
+             bthetk=bthet(k,itype2,ichir21,ichir22)
+          endif
+         thet_pred_mean=thet_pred_mean+athetk*y(k)+bthetk*z(k)
         enddo
         dthett=thet_pred_mean*ssd
         thet_pred_mean=thet_pred_mean*ss+a0thet(it)
 C Derivatives of the "mean" values in gamma1 and gamma2.
-        dthetg1=(-athet(1,it)*y(2)+athet(2,it)*y(1))*ss
-        dthetg2=(-bthet(1,it)*z(2)+bthet(2,it)*z(1))*ss
+        dthetg1=(-athet(1,it,ichir1,ichir2)*y(2)
+     &+athet(2,it,ichir1,ichir2)*y(1))*ss
+         dthetg2=(-bthet(1,it,ichir1,ichir2)*z(2)
+     &          +bthet(2,it,ichir1,ichir2)*z(1))*ss
+         if (it.eq.10) then
+      dthetg1=(-athet(1,itype1,ichir11,ichir12)*y(2)
+     &+athet(2,itype1,ichir11,ichir12)*y(1))*ss
+        dthetg2=(-bthet(1,itype2,ichir21,ichir22)*z(2)
+     &         +bthet(2,itype2,ichir21,ichir22)*z(1))*ss
+         endif
         if (theta(i).gt.pi-delta) then
           call theteng(pi-delta,thet_pred_mean,theta0(it),f0,fprim0,
      &         E_tc0)
@@ -4490,24 +4554,27 @@ C
       logical lprn /.false./, lprn1 /.false./
       etheta=0.0D0
       do i=ithet_start,ithet_end
-        if (itype(i-1).eq.21) cycle
+        if (itype(i-1).eq.ntyp1) cycle
+        if (iabs(itype(i+1)).eq.20) iblock=2
+        if (iabs(itype(i+1)).ne.20) iblock=1
         dethetai=0.0d0
         dephii=0.0d0
         dephii1=0.0d0
         theti2=0.5d0*theta(i)
-        ityp2=ithetyp(itype(i-1))
+        ityp2=ithetyp((itype(i-1)))
         do k=1,nntheterm
           coskt(k)=dcos(k*theti2)
           sinkt(k)=dsin(k*theti2)
         enddo
-        if (i.gt.3 .and. itype(i-2).ne.21) then
+        if (i.gt.3 .and. itype(i-2).ne.ntyp1) then
 #ifdef OSF
           phii=phi(i)
           if (phii.ne.phii) phii=150.0
 #else
           phii=phi(i)
 #endif
-          ityp1=ithetyp(itype(i-2))
+          ityp1=ithetyp((itype(i-2)))
+C propagation of chirality for glycine type
           do k=1,nsingle
             cosph1(k)=dcos(k*phii)
             sinph1(k)=dsin(k*phii)
@@ -4520,7 +4587,7 @@ C
             sinph1(k)=0.0d0
           enddo 
         endif
-        if (i.lt.nres .and. itype(i).ne.21) then
+        if (i.lt.nres .and. itype(i).ne.ntyp1) then
 #ifdef OSF
           phii1=phi(i+1)
           if (phii1.ne.phii1) phii1=150.0
@@ -4528,7 +4595,7 @@ C
 #else
           phii1=phi(i+1)
 #endif
-          ityp3=ithetyp(itype(i))
+          ityp3=ithetyp((itype(i)))
           do k=1,nsingle
             cosph2(k)=dcos(k*phii1)
             sinph2(k)=dsin(k*phii1)
@@ -4541,7 +4608,7 @@ C
             sinph2(k)=0.0d0
           enddo
         endif  
-        ethetai=aa0thet(ityp1,ityp2,ityp3)
+        ethetai=aa0thet(ityp1,ityp2,ityp3,iblock)
         do k=1,ndouble
           do l=1,k-1
             ccl=cosph1(l)*cosph2(k-l)
@@ -4563,11 +4630,12 @@ C
         enddo
         endif
         do k=1,ntheterm
-          ethetai=ethetai+aathet(k,ityp1,ityp2,ityp3)*sinkt(k)
-          dethetai=dethetai+0.5d0*k*aathet(k,ityp1,ityp2,ityp3)
+          ethetai=ethetai+aathet(k,ityp1,ityp2,ityp3,iblock)*sinkt(k)
+          dethetai=dethetai+0.5d0*k*aathet(k,ityp1,ityp2,ityp3,iblock)
      &      *coskt(k)
           if (lprn)
-     &    write (iout,*) "k",k," aathet",aathet(k,ityp1,ityp2,ityp3),
+     &    write (iout,*) "k",k,"
+     &     aathet",aathet(k,ityp1,ityp2,ityp3,iblock),
      &     " ethetai",ethetai
         enddo
         if (lprn) then
@@ -4586,24 +4654,24 @@ C
         endif
         do m=1,ntheterm2
           do k=1,nsingle
-            aux=bbthet(k,m,ityp1,ityp2,ityp3)*cosph1(k)
-     &         +ccthet(k,m,ityp1,ityp2,ityp3)*sinph1(k)
-     &         +ddthet(k,m,ityp1,ityp2,ityp3)*cosph2(k)
-     &         +eethet(k,m,ityp1,ityp2,ityp3)*sinph2(k)
+            aux=bbthet(k,m,ityp1,ityp2,ityp3,iblock)*cosph1(k)
+     &         +ccthet(k,m,ityp1,ityp2,ityp3,iblock)*sinph1(k)
+     &         +ddthet(k,m,ityp1,ityp2,ityp3,iblock)*cosph2(k)
+     &         +eethet(k,m,ityp1,ityp2,ityp3,iblock)*sinph2(k)
             ethetai=ethetai+sinkt(m)*aux
             dethetai=dethetai+0.5d0*m*aux*coskt(m)
             dephii=dephii+k*sinkt(m)*(
-     &          ccthet(k,m,ityp1,ityp2,ityp3)*cosph1(k)-
-     &          bbthet(k,m,ityp1,ityp2,ityp3)*sinph1(k))
+     &          ccthet(k,m,ityp1,ityp2,ityp3,iblock)*cosph1(k)-
+     &          bbthet(k,m,ityp1,ityp2,ityp3,iblock)*sinph1(k))
             dephii1=dephii1+k*sinkt(m)*(
-     &          eethet(k,m,ityp1,ityp2,ityp3)*cosph2(k)-
-     &          ddthet(k,m,ityp1,ityp2,ityp3)*sinph2(k))
+     &          eethet(k,m,ityp1,ityp2,ityp3,iblock)*cosph2(k)-
+     &          ddthet(k,m,ityp1,ityp2,ityp3,iblock)*sinph2(k))
             if (lprn)
      &      write (iout,*) "m",m," k",k," bbthet",
-     &         bbthet(k,m,ityp1,ityp2,ityp3)," ccthet",
-     &         ccthet(k,m,ityp1,ityp2,ityp3)," ddthet",
-     &         ddthet(k,m,ityp1,ityp2,ityp3)," eethet",
-     &         eethet(k,m,ityp1,ityp2,ityp3)," ethetai",ethetai
+     &         bbthet(k,m,ityp1,ityp2,ityp3,iblock)," ccthet",
+     &         ccthet(k,m,ityp1,ityp2,ityp3,iblock)," ddthet",
+     &         ddthet(k,m,ityp1,ityp2,ityp3,iblock)," eethet",
+     &         eethet(k,m,ityp1,ityp2,ityp3,iblock)," ethetai",ethetai
           enddo
         enddo
         if (lprn)
@@ -4611,28 +4679,29 @@ C
         do m=1,ntheterm3
           do k=2,ndouble
             do l=1,k-1
-              aux=ffthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)+
-     &            ffthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l)+
-     &            ggthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)+
-     &            ggthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)
+              aux=ffthet(l,k,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(l,k)+
+     &            ffthet(k,l,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(k,l)+
+     &            ggthet(l,k,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(l,k)+
+     &            ggthet(k,l,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(k,l)
               ethetai=ethetai+sinkt(m)*aux
               dethetai=dethetai+0.5d0*m*coskt(m)*aux
               dephii=dephii+l*sinkt(m)*(
-     &           -ffthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)-
-     &            ffthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)+
-     &            ggthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)+
-     &            ggthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l))
+     &           -ffthet(l,k,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(l,k)-
+     &            ffthet(k,l,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(k,l)+
+     &            ggthet(l,k,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(l,k)+
+     &            ggthet(k,l,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(k,l))
               dephii1=dephii1+(k-l)*sinkt(m)*(
-     &           -ffthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)+
-     &            ffthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)+
-     &            ggthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)-
-     &            ggthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l))
+     &           -ffthet(l,k,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(l,k)+
+     &            ffthet(k,l,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(k,l)+
+     &            ggthet(l,k,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(l,k)-
+     &            ggthet(k,l,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(k,l))
               if (lprn) then
               write (iout,*) "m",m," k",k," l",l," ffthet",
-     &            ffthet(l,k,m,ityp1,ityp2,ityp3),
-     &            ffthet(k,l,m,ityp1,ityp2,ityp3)," ggthet",
-     &            ggthet(l,k,m,ityp1,ityp2,ityp3),
-     &            ggthet(k,l,m,ityp1,ityp2,ityp3)," ethetai",ethetai
+     &            ffthet(l,k,m,ityp1,ityp2,ityp3,iblock),
+     &            ffthet(k,l,m,ityp1,ityp2,ityp3,iblock)," ggthet",
+     &            ggthet(l,k,m,ityp1,ityp2,ityp3,iblock),
+     &            ggthet(k,l,m,ityp1,ityp2,ityp3,iblock),
+     &            " ethetai",ethetai
               write (iout,*) cosph1ph2(l,k)*sinkt(m),
      &            cosph1ph2(k,l)*sinkt(m),
      &            sinph1ph2(l,k)*sinkt(m),sinph1ph2(k,l)*sinkt(m)
@@ -4641,9 +4710,12 @@ C
           enddo
         enddo
 10      continue
-        if (lprn1) write (iout,'(i2,3f8.1,9h ethetai ,f10.5)') 
+c        lprn1=.true.
+        if (lprn1) 
+     &    write (iout,'(i2,3f8.1,9h ethetai ,f10.5)') 
      &   i,theta(i)*rad2deg,phii*rad2deg,
      &   phii1*rad2deg,ethetai
+c        lprn1=.false.
         etheta=etheta+ethetai
         if (i.gt.3) gloc(i-3,icg)=gloc(i-3,icg)+wang*dephii
         if (i.lt.nres) gloc(i-2,icg)=gloc(i-2,icg)+wang*dephii1
@@ -4678,9 +4750,9 @@ C ALPHA and OMEGA.
 c     write (iout,'(a)') 'ESC'
       do i=loc_start,loc_end
         it=itype(i)
-        if (it.eq.21) cycle
+        if (it.eq.ntyp1) cycle
         if (it.eq.10) goto 1
-        nlobit=nlob(it)
+        nlobit=nlob(iabs(it))
 c       print *,'i=',i,' it=',it,' nlobit=',nlobit
 c       write (iout,*) 'i=',i,' ssa=',ssa,' ssad=',ssad
         theti=theta(i+1)-pipol
@@ -4837,11 +4909,11 @@ C Compute the contribution to SC energy and derivatives
 
           do j=1,nlobit
 #ifdef OSF
-            adexp=bsc(j,it)-0.5D0*contr(j,iii)+emin
+            adexp=bsc(j,iabs(it))-0.5D0*contr(j,iii)+emin
             if(adexp.ne.adexp) adexp=1.0
             expfac=dexp(adexp)
 #else
-            expfac=dexp(bsc(j,it)-0.5D0*contr(j,iii)+emin)
+            expfac=dexp(bsc(j,iabs(it))-0.5D0*contr(j,iii)+emin)
 #endif
 cd          print *,'j=',j,' expfac=',expfac
             escloc_i=escloc_i+expfac
@@ -4923,7 +4995,7 @@ C Compute the contribution to SC energy and derivatives
 
       dersc12=0.0d0
       do j=1,nlobit
-        expfac=dexp(bsc(j,it)-0.5D0*contr(j)+emin)
+        expfac=dexp(bsc(j,iabs(it))-0.5D0*contr(j)+emin)
         escloc_i=escloc_i+expfac
         do k=1,2
           dersc(k)=dersc(k)+Ax(k,j)*expfac
@@ -4977,7 +5049,7 @@ C
       delta=0.02d0*pi
       escloc=0.0D0
       do i=loc_start,loc_end
-        if (itype(i).eq.21) cycle
+        if (itype(i).eq.ntyp1) cycle
         costtab(i+1) =dcos(theta(i+1))
         sinttab(i+1) =dsqrt(1-costtab(i+1)*costtab(i+1))
         cost2tab(i+1)=dsqrt(0.5d0*(1.0d0+costtab(i+1)))
@@ -4986,7 +5058,7 @@ C
         cosfac=dsqrt(cosfac2)
         sinfac2=0.5d0/(1.0d0-costtab(i+1))
         sinfac=dsqrt(sinfac2)
-        it=itype(i)
+        it=iabs(itype(i))
         if (it.eq.10) goto 1
 c
 C  Compute the axes of tghe local cartesian coordinates system; store in
@@ -5004,7 +5076,7 @@ C     &   dc_norm(3,i+nres)
           y_prime(j) = (dc_norm(j,i) + dc_norm(j,i-1))*sinfac
         enddo
         do j = 1,3
-          z_prime(j) = -uz(j,i-1)
+          z_prime(j) = -uz(j,i-1)*dsign(1.0d0,dfloat(itype(i)))
         enddo     
 c       write (2,*) "i",i
 c       write (2,*) "x_prime",(x_prime(j),j=1,3)
@@ -5036,7 +5108,7 @@ C
 C Compute the energy of the ith side cbain
 C
 c        write (2,*) "xx",xx," yy",yy," zz",zz
-        it=itype(i)
+        it=iabs(itype(i))
         do j = 1,65
           x(j) = sc_parmin(j,it) 
         enddo
@@ -5044,7 +5116,7 @@ c        write (2,*) "xx",xx," yy",yy," zz",zz
 Cc diagnostics - remove later
         xx1 = dcos(alph(2))
         yy1 = dsin(alph(2))*dcos(omeg(2))
-        zz1 = -dsin(alph(2))*dsin(omeg(2))
+        zz1 = -dsign(1.0,dfloat(itype(i)))*dsin(alph(2))*dsin(omeg(2))
         write(2,'(3f8.1,3f9.3,1x,3f9.3)') 
      &    alph(2)*rad2deg,omeg(2)*rad2deg,theta(3)*rad2deg,xx,yy,zz,
      &    xx1,yy1,zz1
@@ -5086,7 +5158,9 @@ c     &   sumene4,
 c     &   dscp1,dscp2,sumene
 c        sumene = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
         escloc = escloc + sumene
-c        write (2,*) "i",i," escloc",sumene,escloc
+c        write (2,*) "i",i," escloc",sumene,escloc,it,itype(i)
+c     & ,zz,xx,yy
+c#define DEBUG
 #ifdef DEBUG
 C
 C This section to check the numerical derivatives of the energy of ith side
@@ -5130,6 +5204,7 @@ C End of diagnostics section.
 C        
 C Compute the gradient of esc
 C
+c        zz=zz*dsign(1.0,dfloat(itype(i)))
         pom_s1=(1.0d0+x(63))/(0.1d0 + dscp1)**2
         pom_s16=6*(1.0d0+x(64))/(0.1d0 + dscp1**6)**2
         pom_s2=(1.0d0+x(65))/(0.1d0 + dscp2)**2
@@ -5154,7 +5229,7 @@ C
      &        +(sumene2x+sumene4x*cost2tab(i+1))*(s2+s2_6)
      &        +(pom1+pom2)*pom_dx
 #ifdef DEBUG
-        write(2,*), "de_dxx = ", de_dxx,de_dxx_num
+        write(2,*), "de_dxx = ", de_dxx,de_dxx_num,itype(i)
 #endif
 C
         sumene1y=x(3) + 2*x(6)*yy + x(9)*xx + x(10)*zz
@@ -5169,7 +5244,7 @@ C
      &        +(sumene2y+sumene4y*cost2tab(i+1))*(s2+s2_6)
      &        +(pom1-pom2)*pom_dy
 #ifdef DEBUG
-        write(2,*), "de_dyy = ", de_dyy,de_dyy_num
+        write(2,*), "de_dyy = ", de_dyy,de_dyy_num,itype(i)
 #endif
 C
         de_dzz =(x(24) +2*x(27)*zz +x(28)*xx +x(30)*yy
@@ -5181,15 +5256,16 @@ C
      &  +x(60)*xx*yy)*cost2tab(i+1)*(s2+s2_6)
      &  + ( x(14) + 2*x(17)*zz+  x(18)*xx + x(20)*yy)*(s2+s2_6)
 #ifdef DEBUG
-        write(2,*), "de_dzz = ", de_dzz,de_dzz_num
+        write(2,*), "de_dzz = ", de_dzz,de_dzz_num,itype(i)
 #endif
 C
         de_dt =  0.5d0*sumene3*cost2tab(i+1)*(s1+s1_6) 
      &  -0.5d0*sumene4*sint2tab(i+1)*(s2+s2_6)
      &  +pom1*pom_dt1+pom2*pom_dt2
 #ifdef DEBUG
-        write(2,*), "de_dt = ", de_dt,de_dt_num
+        write(2,*), "de_dt = ", de_dt,de_dt_num,itype(i)
 #endif
+c#undef DEBUG
 c 
 C
        cossc=scalar(dc_norm(1,i),dc_norm(1,i+nres))
@@ -5214,13 +5290,16 @@ c     &   (dC_norm(j,i-1),j=1,3)," vbld_inv",vbld_inv(i+1),vbld_inv(i)
          dZZ_Ci1(k)=0.0d0
          dZZ_Ci(k)=0.0d0
          do j=1,3
-           dZZ_Ci(k)=dZZ_Ci(k)-uzgrad(j,k,2,i-1)*dC_norm(j,i+nres)
-           dZZ_Ci1(k)=dZZ_Ci1(k)-uzgrad(j,k,1,i-1)*dC_norm(j,i+nres)
+           dZZ_Ci(k)=dZZ_Ci(k)-uzgrad(j,k,2,i-1)
+     &     *dsign(1.0d0,dfloat(itype(i)))*dC_norm(j,i+nres)
+           dZZ_Ci1(k)=dZZ_Ci1(k)-uzgrad(j,k,1,i-1)
+     &     *dsign(1.0d0,dfloat(itype(i)))*dC_norm(j,i+nres)
          enddo
           
          dXX_XYZ(k)=vbld_inv(i+nres)*(x_prime(k)-xx*dC_norm(k,i+nres))
          dYY_XYZ(k)=vbld_inv(i+nres)*(y_prime(k)-yy*dC_norm(k,i+nres))
-         dZZ_XYZ(k)=vbld_inv(i+nres)*(z_prime(k)-zz*dC_norm(k,i+nres))
+         dZZ_XYZ(k)=vbld_inv(i+nres)*
+     &   (z_prime(k)-zz*dC_norm(k,i+nres))
 c
          dt_dCi(k) = -dt_dCi(k)/sinttab(i+1)
          dt_dCi1(k)= -dt_dCi1(k)/sinttab(i+1)
@@ -5405,8 +5484,8 @@ c      lprn=.true.
       etors=0.0D0
       do i=iphi_start,iphi_end
       etors_ii=0.0D0
-        if (itype(i-2).eq.21 .or. itype(i-1).eq.21 
-     &      .or. itype(i).eq.21) cycle
+        if (itype(i-2).eq.ntyp1.or. itype(i-1).eq.ntyp1
+     &      .or. itype(i).eq.ntyp1) cycle
        itori=itortyp(itype(i-2))
        itori1=itortyp(itype(i-1))
         phii=phi(i)
@@ -5502,17 +5581,22 @@ C Set lprn=.true. for debugging
 c     lprn=.true.
       etors=0.0D0
       do i=iphi_start,iphi_end
-        if (itype(i-2).eq.21 .or. itype(i-1).eq.21 
-     &       .or. itype(i).eq.21) cycle
+        if (itype(i-2).eq.ntyp1 .or. itype(i-1).eq.ntyp1 
+     &       .or. itype(i).eq.ntyp1) cycle
         etors_ii=0.0D0
+         if (iabs(itype(i)).eq.20) then
+         iblock=2
+         else
+         iblock=1
+         endif
         itori=itortyp(itype(i-2))
         itori1=itortyp(itype(i-1))
         phii=phi(i)
         gloci=0.0D0
 C Regular cosine and sine terms
-        do j=1,nterm(itori,itori1)
-          v1ij=v1(j,itori,itori1)
-          v2ij=v2(j,itori,itori1)
+        do j=1,nterm(itori,itori1,iblock)
+          v1ij=v1(j,itori,itori1,iblock)
+          v2ij=v2(j,itori,itori1,iblock)
           cosphi=dcos(j*phii)
           sinphi=dsin(j*phii)
           etors=etors+v1ij*cosphi+v2ij*sinphi
@@ -5527,7 +5611,7 @@ C          [v2 cos(phi/2)+v3 sin(phi/2)]^2 + 1
 C
         cosphi=dcos(0.5d0*phii)
         sinphi=dsin(0.5d0*phii)
-        do j=1,nlor(itori,itori1)
+        do j=1,nlor(itori,itori1,iblock)
           vl1ij=vlor1(j,itori,itori1)
           vl2ij=vlor2(j,itori,itori1)
           vl3ij=vlor3(j,itori,itori1)
@@ -5540,13 +5624,14 @@ C
           gloci=gloci+vl1ij*(vl3ij*cosphi-vl2ij*sinphi)*pom
         enddo
 C Subtract the constant term
-        etors=etors-v0(itori,itori1)
+        etors=etors-v0(itori,itori1,iblock)
           if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
-     &         'etor',i,etors_ii-v0(itori,itori1)
+     &         'etor',i,etors_ii-v0(itori,itori1,iblock)
         if (lprn)
      &  write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
      &  restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
-     &  (v1(j,itori,itori1),j=1,6),(v2(j,itori,itori1),j=1,6)
+     &  (v1(j,itori,itori1,iblock),j=1,6),
+     &  (v2(j,itori,itori1,iblock),j=1,6)
         gloc(i-3,icg)=gloc(i-3,icg)+wtor*gloci
 c       write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg)
       enddo
@@ -5596,9 +5681,10 @@ C Set lprn=.true. for debugging
       lprn=.false.
 c     lprn=.true.
       etors_d=0.0D0
+c      write(iout,*) "a tu??"
       do i=iphid_start,iphid_end
-        if (itype(i-2).eq.21 .or. itype(i-1).eq.21
-     &      .or. itype(i).eq.21 .or. itype(i+1).eq.21) cycle
+        if (itype(i-2).eq.ntyp1 .or. itype(i-1).eq.ntyp1
+     &      .or. itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) cycle
         itori=itortyp(itype(i-2))
         itori1=itortyp(itype(i-1))
         itori2=itortyp(itype(i))
@@ -5606,12 +5692,15 @@ c     lprn=.true.
         phii1=phi(i+1)
         gloci1=0.0D0
         gloci2=0.0D0
+        iblock=1
+        if (iabs(itype(i+1)).eq.20) iblock=2
+
 C Regular cosine and sine terms
-        do j=1,ntermd_1(itori,itori1,itori2)
-          v1cij=v1c(1,j,itori,itori1,itori2)
-          v1sij=v1s(1,j,itori,itori1,itori2)
-          v2cij=v1c(2,j,itori,itori1,itori2)
-          v2sij=v1s(2,j,itori,itori1,itori2)
+        do j=1,ntermd_1(itori,itori1,itori2,iblock)
+          v1cij=v1c(1,j,itori,itori1,itori2,iblock)
+          v1sij=v1s(1,j,itori,itori1,itori2,iblock)
+          v2cij=v1c(2,j,itori,itori1,itori2,iblock)
+          v2sij=v1s(2,j,itori,itori1,itori2,iblock)
           cosphi1=dcos(j*phii)
           sinphi1=dsin(j*phii)
           cosphi2=dcos(j*phii1)
@@ -5621,12 +5710,12 @@ C Regular cosine and sine terms
           gloci1=gloci1+j*(v1sij*cosphi1-v1cij*sinphi1)
           gloci2=gloci2+j*(v2sij*cosphi2-v2cij*sinphi2)
         enddo
-        do k=2,ntermd_2(itori,itori1,itori2)
+        do k=2,ntermd_2(itori,itori1,itori2,iblock)
           do l=1,k-1
-            v1cdij = v2c(k,l,itori,itori1,itori2)
-            v2cdij = v2c(l,k,itori,itori1,itori2)
-            v1sdij = v2s(k,l,itori,itori1,itori2)
-            v2sdij = v2s(l,k,itori,itori1,itori2)
+            v1cdij = v2c(k,l,itori,itori1,itori2,iblock)
+            v2cdij = v2c(l,k,itori,itori1,itori2,iblock)
+            v1sdij = v2s(k,l,itori,itori1,itori2,iblock)
+            v2sdij = v2s(l,k,itori,itori1,itori2,iblock)
             cosphi1p2=dcos(l*phii+(k-l)*phii1)
             cosphi1m2=dcos(l*phii-(k-l)*phii1)
             sinphi1p2=dsin(l*phii+(k-l)*phii1)
@@ -5671,29 +5760,53 @@ c        amino-acid residues.
 C Set lprn=.true. for debugging
       lprn=.false.
 c      lprn=.true.
-c      write (iout,*) "EBACK_SC_COR",iphi_start,iphi_end,nterm_sccor
+c      write (iout,*) "EBACK_SC_COR",itau_start,itau_end
       esccor=0.0D0
-      do i=iphi_start,iphi_end
-        if (itype(i-2).eq.21 .or. itype(i-1).eq.21) cycle
+      do i=itau_start,itau_end
+        if ((itype(i-2).eq.ntyp1).or.(itype(i-1).eq.ntyp1)) cycle
         esccor_ii=0.0D0
-        itori=itype(i-2)
-        itori1=itype(i-1)
+        isccori=isccortyp(itype(i-2))
+        isccori1=isccortyp(itype(i-1))
+c      write (iout,*) "EBACK_SC_COR",i,nterm_sccor(isccori,isccori1)
         phii=phi(i)
+        do intertyp=1,3 !intertyp
+cc Added 09 May 2012 (Adasko)
+cc  Intertyp means interaction type of backbone mainchain correlation: 
+c   1 = SC...Ca...Ca...Ca
+c   2 = Ca...Ca...Ca...SC
+c   3 = SC...Ca...Ca...SCi
         gloci=0.0D0
-        do j=1,nterm_sccor
-          v1ij=v1sccor(j,itori,itori1)
-          v2ij=v2sccor(j,itori,itori1)
-          cosphi=dcos(j*phii)
-          sinphi=dsin(j*phii)
+        if (((intertyp.eq.3).and.((itype(i-2).eq.10).or.
+     &      (itype(i-1).eq.10).or.(itype(i-2).eq.ntyp1).or.
+     &      (itype(i-1).eq.ntyp1)))
+     &    .or. ((intertyp.eq.1).and.((itype(i-2).eq.10)
+     &     .or.(itype(i-2).eq.ntyp1).or.(itype(i-1).eq.ntyp1)
+     &     .or.(itype(i).eq.ntyp1)))
+     &    .or.((intertyp.eq.2).and.((itype(i-1).eq.10).or.
+     &      (itype(i-1).eq.ntyp1).or.(itype(i-2).eq.ntyp1).or.
+     &      (itype(i-3).eq.ntyp1)))) cycle
+        if ((intertyp.eq.2).and.(i.eq.4).and.(itype(1).eq.ntyp1)) cycle
+        if ((intertyp.eq.1).and.(i.eq.nres).and.(itype(nres).eq.ntyp1))
+     & cycle
+       do j=1,nterm_sccor(isccori,isccori1)
+          v1ij=v1sccor(j,intertyp,isccori,isccori1)
+          v2ij=v2sccor(j,intertyp,isccori,isccori1)
+          cosphi=dcos(j*tauangle(intertyp,i))
+          sinphi=dsin(j*tauangle(intertyp,i))
           esccor=esccor+v1ij*cosphi+v2ij*sinphi
           gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
         enddo
+c      write (iout,*) "EBACK_SC_COR",i,v1ij*cosphi+v2ij*sinphi,intertyp
+        gloc_sc(intertyp,i-3,icg)=gloc_sc(intertyp,i-3,icg)+wsccor*gloci
         if (lprn)
      &  write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
-     &  restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
-     &  (v1sccor(j,itori,itori1),j=1,6),(v2sccor(j,itori,itori1),j=1,6)
+     &  restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,isccori,isccori1,
+     &  (v1sccor(j,intertyp,isccori,isccori1),j=1,6)
+     & ,(v2sccor(j,intertyp,isccori,isccori1),j=1,6)
         gsccor_loc(i-3)=gsccor_loc(i-3)+gloci
+       enddo !intertyp
       enddo
+
       return
       end
 c----------------------------------------------------------------------------

diff --git a/source/unres/src_MD-M/gen_rand_conf.F b/source/unres/src_MD-M/gen_rand_conf.F
index d870f55..6caa718 100644 (file)
--- a/source/unres/src_MD-M/gen_rand_conf.F
+++ b/source/unres/src_MD-M/gen_rand_conf.F
@@ -15,10 +15,10 @@ cd    print *,' CG Processor',me,' maxgen=',maxgen
       maxsi=100
 cd    write (iout,*) 'Gen_Rand_conf: nstart=',nstart
       if (nstart.lt.5) then
-        it1=itype(2)
-        phi(4)=gen_phi(4,itype(2),itype(3))
+        it1=iabs(itype(2))
+        phi(4)=gen_phi(4,iabs(itype(2)),iabs(itype(3)))
 c       write(iout,*)'phi(4)=',rad2deg*phi(4)
-        if (nstart.lt.3) theta(3)=gen_theta(itype(2),pi,phi(4))
+        if (nstart.lt.3) theta(3)=gen_theta(iabs(itype(2)),pi,phi(4))
 c       write(iout,*)'theta(3)=',rad2deg*theta(3) 
         if (it1.ne.10) then
           nsi=0
@@ -54,9 +54,9 @@ c       write(iout,*)'theta(3)=',rad2deg*theta(3)
           endif
           return1
         endif
-       it1=itype(i-1)
-       it2=itype(i-2)
-       it=itype(i)
+       it1=iabs(itype(i-1))
+       it2=iabs(itype(i-2))
+       it=iabs(itype(i))
 c       print *,'Gen_Rand_Conf: i=',i,' it=',it,' it1=',it1,' it2=',it2,
 c    &    ' nit=',nit,' niter=',niter,' maxgen=',maxgen
        phi(i+1)=gen_phi(i+1,it1,it)
@@ -132,12 +132,12 @@ c-------------------------------------------------------------------------
       include 'COMMON.FFIELD'
       data redfac /0.5D0/
       overlap=.false.
-      iti=itype(i)
+      iti=iabs(itype(i))
       if (iti.gt.ntyp) return
 C Check for SC-SC overlaps.
 cd    print *,'nnt=',nnt,' nct=',nct
       do j=nnt,i-1
-        itj=itype(j)
+        itj=iabs(itype(j))
         if (j.lt.i-1 .or. ipot.ne.4) then
           rcomp=sigmaii(iti,itj)
         else 
@@ -159,7 +159,7 @@ C SCs.
        c(j,maxres2+1)=0.5D0*(c(j,i)+c(j,i+1))
       enddo
       do j=nnt,i-2
-       itj=itype(j)
+       itj=iabs(itype(j))
 cd      print *,'overlap, p-Sc: i=',i,' j=',j,
 cd   &         ' dist=',dist(nres+j,maxres2+1)
        if (dist(nres+j,maxres2+1).lt.4.0D0*redfac) then
@@ -238,7 +238,8 @@ c     print *,'gen_theta: it=',it
       endif  
       thet_pred_mean=a0thet(it)
       do k=1,2
-        thet_pred_mean=thet_pred_mean+athet(k,it)*y(k)+bthet(k,it)*z(k)
+        thet_pred_mean=thet_pred_mean+athet(k,it,1,1)*y(k)
+     &     +bthet(k,it,1,1)*z(k)
       enddo
       sig=polthet(3,it)
       do j=2,0,-1
@@ -779,7 +780,7 @@ c     overlapping residues left, or false otherwise (success)
 
         do ires=1,ioverlap_last 
           i=ioverlap(ires)
-          iti=itype(i)
+          iti=iabs(itype(i))
           if (iti.ne.10) then
             nsi=0
             fail=.true.
@@ -839,8 +840,8 @@ C Check for SC-SC overlaps and mark residues
 c      print *,'>>overlap_sc nnt=',nnt,' nct=',nct
       ind=0
       do i=iatsc_s,iatsc_e
-        itypi=itype(i)
-        itypi1=itype(i+1)
+        itypi=iabs(itype(i))
+        itypi1=iabs(itype(i+1))
         xi=c(1,nres+i)
         yi=c(2,nres+i)
         zi=c(3,nres+i)
@@ -852,7 +853,7 @@ c
        do iint=1,nint_gr(i)
          do j=istart(i,iint),iend(i,iint)
             ind=ind+1
-            itypj=itype(j)
+            itypj=iabs(itype(j))
             dscj_inv=dsc_inv(itypj)
             sig0ij=sigma(itypi,itypj)
             chi1=chi(itypi,itypj)

diff --git a/source/unres/src_MD-M/geomout.F b/source/unres/src_MD-M/geomout.F
index 47e8c7e..c6a3944 100644 (file)
--- a/source/unres/src_MD-M/geomout.F
+++ b/source/unres/src_MD-M/geomout.F
@@ -91,7 +91,7 @@ cmodel      write (iunit,'(a5,i6)') 'MODEL',1
       ires=0
       do i=nnt,nct
         iti=itype(i)
-        if (iti.eq.21) then
+        if (iti.eq.ntyp1) then
           ichain=ichain+1
           ires=0
           write (iunit,'(a)') 'TER'
@@ -111,12 +111,12 @@ cmodel      write (iunit,'(a5,i6)') 'MODEL',1
       enddo
       write (iunit,'(a)') 'TER'
       do i=nnt,nct-1
-        if (itype(i).eq.21) cycle
-        if (itype(i).eq.10 .and. itype(i+1).ne.21) then
+        if (itype(i).eq.ntyp1) cycle
+        if (itype(i).eq.10 .and. itype(i+1).ne.ntyp1) then
           write (iunit,30) ica(i),ica(i+1)
-        else if (itype(i).ne.10 .and. itype(i+1).ne.21) then
+        else if (itype(i).ne.10 .and. itype(i+1).ne.ntyp1) then
           write (iunit,30) ica(i),ica(i+1),ica(i)+1
-        else if (itype(i).ne.10 .and. itype(i+1).eq.21) then
+        else if (itype(i).ne.10 .and. itype(i+1).eq.ntyp1) then
           write (iunit,30) ica(i),ica(i)+1
         endif
       enddo
@@ -200,6 +200,7 @@ c------------------------------------------------------------------------
       include 'COMMON.INTERACT'
       include 'COMMON.NAMES'
       include 'COMMON.GEO'
+      include 'COMMON.TORSION'
       write (iout,'(/a)') 'Geometry of the virtual chain.'
       write (iout,'(7a)') '  Res  ','         d','     Theta',
      & '       Phi','       Dsc','     Alpha','      Omega'

diff --git a/source/unres/src_MD-M/gradient_p.F b/source/unres/src_MD-M/gradient_p.F
index effd955..2c670f2 100644 (file)
--- a/source/unres/src_MD-M/gradient_p.F
+++ b/source/unres/src_MD-M/gradient_p.F
@@ -345,6 +345,7 @@ C-------------------------------------------------------------------------
       include 'COMMON.CHAIN'
       include 'COMMON.VAR'
       include 'COMMON.MD'
+      include 'COMMON.SCCOR'
 C
 C Initialize Cartesian-coordinate gradient
 C
@@ -380,6 +381,9 @@ C
           gradx(j,i,icg)=0.0d0
           gscloc(j,i)=0.0d0
           gsclocx(j,i)=0.0d0
+          do intertyp=1,3
+           gloc_sc(intertyp,i,icg)=0.0d0
+          enddo
         enddo
       enddo
 C

diff --git a/source/unres/src_MD-M/initialize_p.F b/source/unres/src_MD-M/initialize_p.F
index 9b62e65..a650241 100644 (file)
--- a/source/unres/src_MD-M/initialize_p.F
+++ b/source/unres/src_MD-M/initialize_p.F
@@ -80,7 +80,9 @@ C
       igeom=  8
       intin=  9
       ithep= 11
+      ithep_pdb=51
       irotam=12
+      irotam_pdb=52
       itorp= 13
       itordp= 23
       ielep= 14
@@ -161,10 +163,14 @@ c      call memmon_print_usage()
        rr0(i)=0.0D0
        a0thet(i)=0.0D0
        do j=1,2
-         athet(j,i)=0.0D0
-         bthet(j,i)=0.0D0
+         do ichir1=-1,1
+          do ichir2=-1,1
+          athet(j,i,ichir1,ichir2)=0.0D0
+          bthet(j,i,ichir1,ichir2)=0.0D0
+          enddo
+         enddo
         enddo
-       do j=0,3
+        do j=0,3
          polthet(j,i)=0.0D0
         enddo
        do j=1,3
@@ -188,15 +194,39 @@ c      call memmon_print_usage()
       enddo
       nlob(ntyp1)=0
       dsc(ntyp1)=0.0D0
-      do i=1,maxtor
-       itortyp(i)=0
-       do j=1,maxtor
-         do k=1,maxterm
-           v1(k,j,i)=0.0D0
-           v2(k,j,i)=0.0D0
+      do i=-maxtor,maxtor
+        itortyp(i)=0
+cc      write (iout,*) "TU DOCHODZE",i,itortyp(i)
+       do iblock=1,2
+        do j=-maxtor,maxtor
+          do k=1,maxterm
+            v1(k,j,i,iblock)=0.0D0
+            v2(k,j,i,iblock)=0.0D0
           enddo
         enddo
+        enddo
       enddo
+      do iblock=1,2
+       do i=-maxtor,maxtor
+        do j=-maxtor,maxtor
+         do k=-maxtor,maxtor
+          do l=1,maxtermd_1
+            v1c(1,l,i,j,k,iblock)=0.0D0
+            v1s(1,l,i,j,k,iblock)=0.0D0
+            v1c(2,l,i,j,k,iblock)=0.0D0
+            v1s(2,l,i,j,k,iblock)=0.0D0
+          enddo !l
+          do l=1,maxtermd_2
+           do m=1,maxtermd_2
+            v2c(m,l,i,j,k,iblock)=0.0D0
+            v2s(m,l,i,j,k,iblock)=0.0D0
+           enddo !m
+          enddo !l
+        enddo !k
+       enddo !j
+      enddo !i
+      enddo !iblock
+
       do i=1,maxres
        itype(i)=0
        itel(i)=0
@@ -251,11 +281,17 @@ c-------------------------------------------------------------------------
       include 'COMMON.NAMES'
       include 'COMMON.FFIELD'
       data restyp /
+     &'DD','DAU','DAI','DDB','DSM','DPR','DLY','DAR','DHI','DAS','DGL',
+     & 'DSG','DGN','DSN','DTH',
+     &'DYY','DAL','DTY','DTR','DVA','DLE','DIL','DPN','MED','DCY','ZER',
      &'CYS','MET','PHE','ILE','LEU','VAL','TRP','TYR','ALA','GLY','THR',
-     &'SER','GLN','ASN','GLU','ASP','HIS','ARG','LYS','PRO','D'/
+     &'SER','GLN','ASN','GLU','ASP','HIS','ARG','LYS','PRO','SME','DBZ',
+     &'AIB','ABU','D'/
       data onelet /
+     &'z','z','z','z','z','p','k','r','h','d','e','n','q','s','t','g',
+     &'a','y','w','v','l','i','f','m','c','x',
      &'C','M','F','I','L','V','W','Y','A','G','T',
-     &'S','Q','N','E','D','H','R','K','P','X'/
+     &'S','Q','N','E','D','H','R','K','P','z','z','z','z','X'/
       data potname /'LJ','LJK','BP','GB','GBV'/
       data ename /
      &   "EVDW SC-SC","EVDW2 SC-p","EES p-p","ECORR4 ","ECORR5 ",
@@ -560,6 +596,9 @@ C Partition local interactions
       iphi_end=iturn3_end+2
       iturn3_start=iturn3_start-1
       iturn3_end=iturn3_end-1
+      call int_bounds(nres-3,itau_start,itau_end)
+      itau_start=itau_start+3
+      itau_end=itau_end+3
       call int_bounds(nres-3,iphi1_start,iphi1_end)
       iphi1_start=iphi1_start+3
       iphi1_end=iphi1_end+3
@@ -1088,6 +1127,8 @@ c        write (iout,*) "MPI_ROTAT2",MPI_ROTAT2
       idihconstr_end=ndih_constr
       iphid_start=iphi_start
       iphid_end=iphi_end-1
+      itau_start=4
+      itau_end=nres
       ibond_start=2
       ibond_end=nres-1
       ibondp_start=nnt

diff --git a/source/unres/src_MD-M/int_to_cart.f b/source/unres/src_MD-M/int_to_cart.f
index 55997f4..f413622 100644 (file)
--- a/source/unres/src_MD-M/int_to_cart.f
+++ b/source/unres/src_MD-M/int_to_cart.f
@@ -13,9 +13,9 @@ c-------------------------------------------------------------
       include 'COMMON.INTERACT'
       include 'COMMON.MD'
       include 'COMMON.IOUNITS'
-      
+      include 'COMMON.SCCOR' 
 c   calculating dE/ddc1      
-       if (nres.lt.3) return
+       if (nres.lt.3) go to 18
        do j=1,3
          gcart(j,1)=gcart(j,1)+gloc(1,icg)*dphi(j,1,4)
      &     +gloc(nres-2,icg)*dtheta(j,1,3)      
@@ -106,13 +106,167 @@ c  Settind dE/ddnres-1
         enddo
 c   The side-chain vector derivatives
         do i=2,nres-1
-         if(itype(i).ne.10 .and. itype(i).ne.21) then  
+         if(itype(i).ne.10 .and. itype(i).ne.ntyp1) then       
             do j=1,3   
               gxcart(j,i)=gxcart(j,i)+gloc(ialph(i,1),icg)*dalpha(j,3,i)
      &        +gloc(ialph(i,1)+nside,icg)*domega(j,3,i)
             enddo
          endif     
        enddo                                                                                                                                                   
+c----------------------------------------------------------------------
+C INTERTYP=1 SC...Ca...Ca...Ca
+C INTERTYP=2 Ca...Ca...Ca...SC
+C INTERTYP=3 SC...Ca...Ca...SC
+c   calculating dE/ddc1      
+  18   continue
+c       do i=1,nres
+c       gloc(i,icg)=0.0D0
+c          write (iout,*) "poczotkoawy",i,gloc_sc(1,i,icg)
+c       enddo
+       if (nres.lt.2) return
+       if ((nres.lt.3).and.(itype(1).eq.10)) return
+       if ((itype(1).ne.10).and.(itype(1).ne.ntyp1)) then
+        do j=1,3
+cc Derviative was calculated for oposite vector of side chain therefore
+c there is "-" sign before gloc_sc
+         gxcart(j,1)=gxcart(j,1)-gloc_sc(1,0,icg)*
+     &     dtauangle(j,1,1,3)
+         gcart(j,1)=gcart(j,1)+gloc_sc(1,0,icg)*
+     &     dtauangle(j,1,2,3)
+          if ((itype(2).ne.10).and.(itype(2).ne.ntyp1)) then
+         gxcart(j,1)= gxcart(j,1)
+     &               -gloc_sc(3,0,icg)*dtauangle(j,3,1,3)
+         gcart(j,1)=gcart(j,1)+gloc_sc(3,0,icg)*
+     &       dtauangle(j,3,2,3)
+          endif
+       enddo
+       endif
+         if ((nres.ge.3).and.(itype(3).ne.10).and.(itype(3).ne.ntyp1))
+     & then
+         do j=1,3
+         gcart(j,1)=gcart(j,1)+gloc_sc(2,1,icg)*dtauangle(j,2,1,4)
+         enddo
+         endif
+c   As potetnial DO NOT depend on omicron anlge their derivative is
+c   ommited 
+c     &     +gloc_sc(intertyp,nres-2,icg)*dtheta(j,1,3)  
+
+c     Calculating the remainder of dE/ddc2
+       do j=1,3
+         if((itype(2).ne.10).and.(itype(2).ne.ntyp1)) then
+           if (itype(1).ne.10) gxcart(j,2)=gxcart(j,2)+
+     &                         gloc_sc(3,0,icg)*dtauangle(j,3,3,3)
+        if ((itype(3).ne.10).and.(nres.ge.3).and.(itype(3).ne.ntyp1))
+     &   then
+           gxcart(j,2)=gxcart(j,2)-gloc_sc(3,1,icg)*dtauangle(j,3,1,4)
+cc                  the   - above is due to different vector direction
+           gcart(j,2)=gcart(j,2)+gloc_sc(3,1,icg)*dtauangle(j,3,2,4)
+          endif
+          if (nres.gt.3) then
+           gxcart(j,2)=gxcart(j,2)-gloc_sc(1,1,icg)*dtauangle(j,1,1,4)
+cc                  the   - above is due to different vector direction
+           gcart(j,2)=gcart(j,2)+gloc_sc(1,1,icg)*dtauangle(j,1,2,4)
+c          write(iout,*) gloc_sc(1,1,icg),dtauangle(j,1,2,4),"gcart"
+c           write(iout,*) gloc_sc(1,1,icg),dtauangle(j,1,1,4),"gx"
+          endif
+         endif
+         if ((itype(1).ne.10).and.(itype(1).ne.ntyp1)) then
+          gcart(j,2)=gcart(j,2)+gloc_sc(1,0,icg)*dtauangle(j,1,3,3)
+c           write(iout,*)  gloc_sc(1,0,icg),dtauangle(j,1,3,3)
+        endif
+         if ((itype(3).ne.10).and.(nres.ge.3)) then
+          gcart(j,2)=gcart(j,2)+gloc_sc(2,1,icg)*dtauangle(j,2,2,4)
+c           write(iout,*) gloc_sc(2,1,icg),dtauangle(j,2,2,4)
+         endif
+         if ((itype(4).ne.10).and.(nres.ge.4)) then
+          gcart(j,2)=gcart(j,2)+gloc_sc(2,2,icg)*dtauangle(j,2,1,5)
+c           write(iout,*) gloc_sc(2,2,icg),dtauangle(j,2,1,5)
+         endif
+
+c      write(iout,*) gcart(j,2),itype(2),itype(1),itype(3), "gcart2"
+       enddo
+c    If there are more than five residues
+      if(nres.ge.5) then                        
+        do i=3,nres-2
+         do j=1,3
+c          write(iout,*) "before", gcart(j,i)
+          if ((itype(i).ne.10).and.(itype(i).ne.ntyp1)) then
+          gxcart(j,i)=gxcart(j,i)+gloc_sc(2,i-2,icg)
+     &    *dtauangle(j,2,3,i+1)
+     &    -gloc_sc(1,i-1,icg)*dtauangle(j,1,1,i+2)
+          gcart(j,i)=gcart(j,i)+gloc_sc(1,i-1,icg)
+     &    *dtauangle(j,1,2,i+2)
+c                   write(iout,*) "new",j,i,
+c     &  gcart(j,i),gloc_sc(1,i-1,icg),dtauangle(j,1,2,i+2)
+          if (itype(i-1).ne.10) then
+           gxcart(j,i)=gxcart(j,i)+gloc_sc(3,i-2,icg)
+     &*dtauangle(j,3,3,i+1)
+          endif
+          if (itype(i+1).ne.10) then
+           gxcart(j,i)=gxcart(j,i)-gloc_sc(3,i-1,icg)
+     &*dtauangle(j,3,1,i+2)
+           gcart(j,i)=gcart(j,i)+gloc_sc(3,i-1,icg)
+     &*dtauangle(j,3,2,i+2)
+          endif
+          endif
+          if (itype(i-1).ne.10) then
+           gcart(j,i)=gcart(j,i)+gloc_sc(1,i-2,icg)*
+     &     dtauangle(j,1,3,i+1)
+          endif
+          if (itype(i+1).ne.10) then
+           gcart(j,i)=gcart(j,i)+gloc_sc(2,i-1,icg)*
+     &     dtauangle(j,2,2,i+2)
+c          write(iout,*) "numer",i,gloc_sc(2,i-1,icg),
+c     &    dtauangle(j,2,2,i+2)
+          endif
+          if (itype(i+2).ne.10) then
+           gcart(j,i)=gcart(j,i)+gloc_sc(2,i,icg)*
+     &     dtauangle(j,2,1,i+3)
+          endif
+         enddo
+        enddo
+      endif     
+c  Setting dE/ddnres-1       
+      if(nres.ge.4) then
+         do j=1,3
+         if ((itype(nres-1).ne.10).and.(itype(nres-1).ne.ntyp1)) then
+         gxcart(j,nres-1)=gxcart(j,nres-1)+gloc_sc(2,nres-3,icg)
+     &    *dtauangle(j,2,3,nres)
+c          write (iout,*) "gxcart(nres-1)", gloc_sc(2,nres-3,icg),
+c     &     dtauangle(j,2,3,nres), gxcart(j,nres-1)
+         if (itype(nres-2).ne.10) then
+        gxcart(j,nres-1)=gxcart(j,nres-1)+gloc_sc(3,nres-3,icg)
+     &    *dtauangle(j,3,3,nres)
+          endif
+         if ((itype(nres).ne.10).and.(itype(nres).ne.ntyp1)) then
+        gxcart(j,nres-1)=gxcart(j,nres-1)-gloc_sc(3,nres-2,icg)
+     &    *dtauangle(j,3,1,nres+1)
+        gcart(j,nres-1)=gcart(j,nres-1)+gloc_sc(3,nres-2,icg)
+     &    *dtauangle(j,3,2,nres+1)
+          endif
+         endif
+         if ((itype(nres-2).ne.10).and.(itype(nres-2).ne.ntyp1)) then
+            gcart(j,nres-1)=gcart(j,nres-1)+gloc_sc(1,nres-3,icg)*
+     &   dtauangle(j,1,3,nres)
+         endif
+          if ((itype(nres).ne.10).and.(itype(nres).ne.ntyp1)) then
+            gcart(j,nres-1)=gcart(j,nres-1)+gloc_sc(2,nres-2,icg)*
+     &     dtauangle(j,2,2,nres+1)
+c           write (iout,*) "gcart(nres-1)", gloc_sc(2,nres-2,icg),
+c     &     dtauangle(j,2,2,nres+1), itype(nres-1),itype(nres)
+           endif
+         enddo
+      endif
+c  Settind dE/ddnres       
+       if ((nres.ge.3).and.(itype(nres).ne.10).and.
+     &    (itype(nres).ne.ntyp1))then
+       do j=1,3
+        gxcart(j,nres)=gxcart(j,nres)+gloc_sc(3,nres-2,icg)
+     & *dtauangle(j,3,3,nres+1)+gloc_sc(2,nres-2,icg)
+     & *dtauangle(j,2,3,nres+1)
+        enddo
+       endif
+c   The side-chain vector derivatives
       return
       end      
        

diff --git a/source/unres/src_MD-M/intcartderiv.F b/source/unres/src_MD-M/intcartderiv.F
index 61a423b..369a4f0 100644 (file)
--- a/source/unres/src_MD-M/intcartderiv.F
+++ b/source/unres/src_MD-M/intcartderiv.F
@@ -12,6 +12,7 @@
       include 'COMMON.DERIV'
       include 'COMMON.IOUNITS'
       include 'COMMON.LOCAL'
+      include 'COMMON.SCCOR'
       double precision dcostheta(3,2,maxres),
      & dcosphi(3,3,maxres),dsinphi(3,3,maxres),
      & dcosalpha(3,3,maxres),dcosomega(3,3,maxres),
@@ -47,13 +48,48 @@ c We need dtheta(:,:,i-1) to compute dphi(:,:,i)
         do j=1,3
           dcostheta(j,1,i)=-(dc_norm(j,i-1)+cost*dc_norm(j,i-2))/
      &   vbld(i-1)
-          if (itype(i-1).ne.21) dtheta(j,1,i)=-dcostheta(j,1,i)/sint
+          if (itype(i-1).ne.ntyp1) dtheta(j,1,i)=-dcostheta(j,1,i)/sint
           dcostheta(j,2,i)=-(dc_norm(j,i-2)+cost*dc_norm(j,i-1))/
      &   vbld(i)
-          if (itype(i-1).ne.21) dtheta(j,2,i)=-dcostheta(j,2,i)/sint
+          if (itype(i-1).ne.ntyp1) dtheta(j,2,i)=-dcostheta(j,2,i)/sint
         enddo
       enddo
-      
+#if defined(MPI) && defined(PARINTDER)
+c We need dtheta(:,:,i-1) to compute dphi(:,:,i)
+      do i=max0(ithet_start-1,3),ithet_end
+#else
+      do i=3,nres
+#endif
+      if ((itype(i-1).ne.10).and.(itype(i-1).ne.ntyp1)) then
+        cost1=dcos(omicron(1,i))
+        sint1=sqrt(1-cost1*cost1)
+        cost2=dcos(omicron(2,i))
+        sint2=sqrt(1-cost2*cost2)
+       do j=1,3
+CC Calculate derivative over first omicron (Cai-2,Cai-1,SCi-1) 
+          dcosomicron(j,1,1,i)=-(dc_norm(j,i-1+nres)+
+     &    cost1*dc_norm(j,i-2))/
+     &    vbld(i-1)
+          domicron(j,1,1,i)=-1/sint1*dcosomicron(j,1,1,i)
+          dcosomicron(j,1,2,i)=-(dc_norm(j,i-2)
+     &    +cost1*(dc_norm(j,i-1+nres)))/
+     &    vbld(i-1+nres)
+          domicron(j,1,2,i)=-1/sint1*dcosomicron(j,1,2,i)
+CC Calculate derivative over second omicron Sci-1,Cai-1 Cai
+CC Looks messy but better than if in loop
+          dcosomicron(j,2,1,i)=-(-dc_norm(j,i-1+nres)
+     &    +cost2*dc_norm(j,i-1))/
+     &    vbld(i)
+          domicron(j,2,1,i)=-1/sint2*dcosomicron(j,2,1,i)
+          dcosomicron(j,2,2,i)=-(dc_norm(j,i-1)
+     &     +cost2*(-dc_norm(j,i-1+nres)))/
+     &    vbld(i-1+nres)
+c          write(iout,*) "vbld", i,itype(i),vbld(i-1+nres)
+          domicron(j,2,2,i)=-1/sint2*dcosomicron(j,2,2,i)
+        enddo
+       endif
+      enddo
+
 c Derivatives of phi:
 c If phi is 0 or 180 degrees, then the formulas 
 c have to be derived by power series expansion of the
@@ -88,7 +124,7 @@ c    Obtaining the gamma derivatives from sine derivative
             ctgt=cost/sint
             ctgt1=cost1/sint1
             cosg_inv=1.0d0/cosg
-            if (itype(i-1).ne.21 .and. itype(i-2).ne.21) then
+            if (itype(i-1).ne.ntyp1 .and. itype(i-2).ne.ntyp1) then
            dsinphi(j,1,i)=-sing*ctgt1*dtheta(j,1,i-1)
      &        -(fac0*vp1(j)+sing*dc_norm(j,i-3))*vbld_inv(i-2)
             dphi(j,1,i)=cosg_inv*dsinphi(j,1,i)
@@ -106,7 +142,7 @@ c Bug fixed 3/24/05 (AL)
 c   Obtaining the gamma derivatives from cosine derivative
         else
            do j=1,3
-           if (itype(i-1).ne.21 .and. itype(i-2).ne.21) then
+           if (itype(i-1).ne.ntyp1 .and. itype(i-2).ne.ntyp1) then
            dcosphi(j,1,i)=fac1*dcostheta(j,1,i-1)+fac3*
      &    dcostheta(j,1,i-1)-fac0*(dc_norm(j,i-1)-scalp*
      &     dc_norm(j,i-3))/vbld(i-2)
@@ -123,6 +159,228 @@ c   Obtaining the gamma derivatives from cosine derivative
          enddo
         endif                                                                                           
       enddo
+Calculate derivative of Tauangle
+#ifdef PARINTDER
+      do i=itau_start,itau_end
+#else
+      do i=3,nres
+#endif
+       if ((itype(i-2).eq.ntyp1).or.(itype(i-2).eq.10)) cycle
+c       if ((itype(i-2).eq.ntyp1).or.(itype(i-2).eq.10).or.
+c     &     (itype(i-1).eq.ntyp1).or.(itype(i).eq.ntyp1)) cycle
+cc dtauangle(j,intertyp,dervityp,residue number)
+cc INTERTYP=1 SC...Ca...Ca..Ca
+c the conventional case
+        sint=dsin(theta(i))
+        sint1=dsin(omicron(2,i-1))
+        sing=dsin(tauangle(1,i))
+        cost=dcos(theta(i))
+        cost1=dcos(omicron(2,i-1))
+        cosg=dcos(tauangle(1,i))
+        do j=1,3
+        dc_norm2(j,i-2+nres)=-dc_norm(j,i-2+nres)
+cc       write(iout,*) dc_norm2(j,i-2+nres),"dcnorm"
+        enddo
+        scalp=scalar(dc_norm2(1,i-2+nres),dc_norm(1,i-1))
+        fac0=1.0d0/(sint1*sint)
+        fac1=cost*fac0
+        fac2=cost1*fac0
+        fac3=cosg*cost1/(sint1*sint1)
+        fac4=cosg*cost/(sint*sint)
+cc         write(iout,*) "faki",fac0,fac1,fac2,fac3,fac4
+c    Obtaining the gamma derivatives from sine derivative                                
+       if (tauangle(1,i).gt.-pi4.and.tauangle(1,i).le.pi4.or.
+     &     tauangle(1,i).gt.pi34.and.tauangle(1,i).le.pi.or.
+     &     tauangle(1,i).gt.-pi.and.tauangle(1,i).le.-pi34) then
+         call vecpr(dc_norm(1,i-1),dc_norm(1,i-2),vp1)
+         call vecpr(dc_norm2(1,i-2+nres),dc_norm(1,i-1),vp2)
+         call vecpr(dc_norm2(1,i-2+nres),dc_norm(1,i-2),vp3)
+        do j=1,3
+            ctgt=cost/sint
+            ctgt1=cost1/sint1
+            cosg_inv=1.0d0/cosg
+            dsintau(j,1,1,i)=-sing*ctgt1*domicron(j,2,2,i-1)
+     &-(fac0*vp1(j)+sing*(dc_norm2(j,i-2+nres)))
+     & *vbld_inv(i-2+nres)
+            dtauangle(j,1,1,i)=cosg_inv*dsintau(j,1,1,i)
+            dsintau(j,1,2,i)=
+     &        -sing*(ctgt1*domicron(j,2,1,i-1)+ctgt*dtheta(j,1,i))
+     &        -(fac0*vp2(j)+sing*dc_norm(j,i-2))*vbld_inv(i-1)
+c            write(iout,*) "dsintau", dsintau(j,1,2,i)
+            dtauangle(j,1,2,i)=cosg_inv*dsintau(j,1,2,i)
+c Bug fixed 3/24/05 (AL)
+            dsintau(j,1,3,i)=-sing*ctgt*dtheta(j,2,i)
+     &        +(fac0*vp3(j)-sing*dc_norm(j,i-1))*vbld_inv(i)
+c     &        +(fac0*vp3(j)-sing*dc_norm(j,i-1))*vbld_inv(i-1)
+            dtauangle(j,1,3,i)=cosg_inv*dsintau(j,1,3,i)
+         enddo
+c   Obtaining the gamma derivatives from cosine derivative
+        else
+           do j=1,3
+           dcostau(j,1,1,i)=fac1*dcosomicron(j,2,2,i-1)+fac3*
+     &     dcosomicron(j,2,2,i-1)-fac0*(dc_norm(j,i-1)-scalp*
+     &     (dc_norm2(j,i-2+nres)))/vbld(i-2+nres)
+           dtauangle(j,1,1,i)=-1/sing*dcostau(j,1,1,i)
+           dcostau(j,1,2,i)=fac1*dcosomicron(j,2,1,i-1)+fac2*
+     &     dcostheta(j,1,i)+fac3*dcosomicron(j,2,1,i-1)+fac4*
+     &     dcostheta(j,1,i)
+           dtauangle(j,1,2,i)=-1/sing*dcostau(j,1,2,i)
+           dcostau(j,1,3,i)=fac2*dcostheta(j,2,i)+fac4*
+     &     dcostheta(j,2,i)-fac0*(-dc_norm(j,i-2+nres)-scalp*
+     &     dc_norm(j,i-1))/vbld(i)
+           dtauangle(j,1,3,i)=-1/sing*dcostau(j,1,3,i)
+c         write (iout,*) "else",i
+         enddo
+        endif
+c        do k=1,3                 
+c        write(iout,*) "tu",i,k,(dtauangle(j,1,k,i),j=1,3)        
+c        enddo                
+      enddo
+CC Second case Ca...Ca...Ca...SC
+#ifdef PARINTDER
+      do i=itau_start,itau_end
+#else
+      do i=4,nres
+#endif
+       if ((itype(i-1).eq.ntyp1).or.(itype(i-1).eq.10).or.
+     &    (itype(i-2).eq.ntyp1).or.(itype(i-3).eq.ntyp1)) cycle
+c the conventional case
+        sint=dsin(omicron(1,i))
+        sint1=dsin(theta(i-1))
+        sing=dsin(tauangle(2,i))
+        cost=dcos(omicron(1,i))
+        cost1=dcos(theta(i-1))
+        cosg=dcos(tauangle(2,i))
+c        do j=1,3
+c        dc_norm2(j,i-1+nres)=-dc_norm(j,i-1+nres)
+c        enddo
+        scalp=scalar(dc_norm(1,i-3),dc_norm(1,i-1+nres))
+        fac0=1.0d0/(sint1*sint)
+        fac1=cost*fac0
+        fac2=cost1*fac0
+        fac3=cosg*cost1/(sint1*sint1)
+        fac4=cosg*cost/(sint*sint)
+c    Obtaining the gamma derivatives from sine derivative                                
+       if (tauangle(2,i).gt.-pi4.and.tauangle(2,i).le.pi4.or.
+     &     tauangle(2,i).gt.pi34.and.tauangle(2,i).le.pi.or.
+     &     tauangle(2,i).gt.-pi.and.tauangle(2,i).le.-pi34) then
+         call vecpr(dc_norm2(1,i-1+nres),dc_norm(1,i-2),vp1)
+         call vecpr(dc_norm(1,i-3),dc_norm(1,i-1+nres),vp2)
+         call vecpr(dc_norm(1,i-3),dc_norm(1,i-2),vp3)
+        do j=1,3
+            ctgt=cost/sint
+            ctgt1=cost1/sint1
+            cosg_inv=1.0d0/cosg
+            dsintau(j,2,1,i)=-sing*ctgt1*dtheta(j,1,i-1)
+     &        +(fac0*vp1(j)-sing*dc_norm(j,i-3))*vbld_inv(i-2)
+c       write(iout,*) i,j,dsintau(j,2,1,i),sing*ctgt1*dtheta(j,1,i-1),
+c     &fac0*vp1(j),sing*dc_norm(j,i-3),vbld_inv(i-2),"dsintau(2,1)"
+            dtauangle(j,2,1,i)=cosg_inv*dsintau(j,2,1,i)
+            dsintau(j,2,2,i)=
+     &        -sing*(ctgt1*dtheta(j,2,i-1)+ctgt*domicron(j,1,1,i))
+     &        -(fac0*vp2(j)+sing*dc_norm(j,i-2))*vbld_inv(i-1)
+c            write(iout,*) "sprawdzenie",i,j,sing*ctgt1*dtheta(j,2,i-1),
+c     & sing*ctgt*domicron(j,1,2,i),
+c     & (fac0*vp2(j)+sing*dc_norm(j,i-2))*vbld_inv(i-1)
+            dtauangle(j,2,2,i)=cosg_inv*dsintau(j,2,2,i)
+c Bug fixed 3/24/05 (AL)
+            dsintau(j,2,3,i)=-sing*ctgt*domicron(j,1,2,i)
+     &       +(fac0*vp3(j)-sing*dc_norm(j,i-1+nres))*vbld_inv(i-1+nres)
+c     &        +(fac0*vp3(j)-sing*dc_norm(j,i-1))*vbld_inv(i-1)
+            dtauangle(j,2,3,i)=cosg_inv*dsintau(j,2,3,i)
+         enddo
+c   Obtaining the gamma derivatives from cosine derivative
+        else
+           do j=1,3
+           dcostau(j,2,1,i)=fac1*dcostheta(j,1,i-1)+fac3*
+     &     dcostheta(j,1,i-1)-fac0*(dc_norm(j,i-1+nres)-scalp*
+     &     dc_norm(j,i-3))/vbld(i-2)
+           dtauangle(j,2,1,i)=-1/sing*dcostau(j,2,1,i)
+           dcostau(j,2,2,i)=fac1*dcostheta(j,2,i-1)+fac2*
+     &     dcosomicron(j,1,1,i)+fac3*dcostheta(j,2,i-1)+fac4*
+     &     dcosomicron(j,1,1,i)
+           dtauangle(j,2,2,i)=-1/sing*dcostau(j,2,2,i)
+           dcostau(j,2,3,i)=fac2*dcosomicron(j,1,2,i)+fac4*
+     &     dcosomicron(j,1,2,i)-fac0*(dc_norm(j,i-3)-scalp*
+     &     dc_norm(j,i-1+nres))/vbld(i-1+nres)
+           dtauangle(j,2,3,i)=-1/sing*dcostau(j,2,3,i)
+c        write(iout,*) i,j,"else", dtauangle(j,2,3,i) 
+         enddo
+        endif                                    
+      enddo
+
+CCC third case SC...Ca...Ca...SC
+#ifdef PARINTDER
+
+      do i=itau_start,itau_end
+#else
+      do i=3,nres
+#endif
+c the conventional case
+      if ((itype(i-1).eq.ntyp1).or.(itype(i-1).eq.10).or.
+     &(itype(i-2).eq.ntyp1).or.(itype(i-2).eq.10)) cycle
+        sint=dsin(omicron(1,i))
+        sint1=dsin(omicron(2,i-1))
+        sing=dsin(tauangle(3,i))
+        cost=dcos(omicron(1,i))
+        cost1=dcos(omicron(2,i-1))
+        cosg=dcos(tauangle(3,i))
+        do j=1,3
+        dc_norm2(j,i-2+nres)=-dc_norm(j,i-2+nres)
+c        dc_norm2(j,i-1+nres)=-dc_norm(j,i-1+nres)
+        enddo
+        scalp=scalar(dc_norm2(1,i-2+nres),dc_norm(1,i-1+nres))
+        fac0=1.0d0/(sint1*sint)
+        fac1=cost*fac0
+        fac2=cost1*fac0
+        fac3=cosg*cost1/(sint1*sint1)
+        fac4=cosg*cost/(sint*sint)
+c    Obtaining the gamma derivatives from sine derivative                                
+       if (tauangle(3,i).gt.-pi4.and.tauangle(3,i).le.pi4.or.
+     &     tauangle(3,i).gt.pi34.and.tauangle(3,i).le.pi.or.
+     &     tauangle(3,i).gt.-pi.and.tauangle(3,i).le.-pi34) then
+         call vecpr(dc_norm(1,i-1+nres),dc_norm(1,i-2),vp1)
+         call vecpr(dc_norm2(1,i-2+nres),dc_norm(1,i-1+nres),vp2)
+         call vecpr(dc_norm2(1,i-2+nres),dc_norm(1,i-2),vp3)
+        do j=1,3
+            ctgt=cost/sint
+            ctgt1=cost1/sint1
+            cosg_inv=1.0d0/cosg
+            dsintau(j,3,1,i)=-sing*ctgt1*domicron(j,2,2,i-1)
+     &        -(fac0*vp1(j)-sing*dc_norm(j,i-2+nres))
+     &        *vbld_inv(i-2+nres)
+            dtauangle(j,3,1,i)=cosg_inv*dsintau(j,3,1,i)
+            dsintau(j,3,2,i)=
+     &        -sing*(ctgt1*domicron(j,2,1,i-1)+ctgt*domicron(j,1,1,i))
+     &        -(fac0*vp2(j)+sing*dc_norm(j,i-2))*vbld_inv(i-1)
+            dtauangle(j,3,2,i)=cosg_inv*dsintau(j,3,2,i)
+c Bug fixed 3/24/05 (AL)
+            dsintau(j,3,3,i)=-sing*ctgt*domicron(j,1,2,i)
+     &        +(fac0*vp3(j)-sing*dc_norm(j,i-1+nres))
+     &        *vbld_inv(i-1+nres)
+c     &        +(fac0*vp3(j)-sing*dc_norm(j,i-1))*vbld_inv(i-1)
+            dtauangle(j,3,3,i)=cosg_inv*dsintau(j,3,3,i)
+         enddo
+c   Obtaining the gamma derivatives from cosine derivative
+        else
+           do j=1,3
+           dcostau(j,3,1,i)=fac1*dcosomicron(j,2,2,i-1)+fac3*
+     &     dcosomicron(j,2,2,i-1)-fac0*(dc_norm(j,i-1+nres)-scalp*
+     &     dc_norm2(j,i-2+nres))/vbld(i-2+nres)
+           dtauangle(j,3,1,i)=-1/sing*dcostau(j,3,1,i)
+           dcostau(j,3,2,i)=fac1*dcosomicron(j,2,1,i-1)+fac2*
+     &     dcosomicron(j,1,1,i)+fac3*dcosomicron(j,2,1,i-1)+fac4*
+     &     dcosomicron(j,1,1,i)
+           dtauangle(j,3,2,i)=-1/sing*dcostau(j,3,2,i)
+           dcostau(j,3,3,i)=fac2*dcosomicron(j,1,2,i)+fac4*
+     &     dcosomicron(j,1,2,i)-fac0*(dc_norm2(j,i-2+nres)-scalp*
+     &     dc_norm(j,i-1+nres))/vbld(i-1+nres)
+           dtauangle(j,3,3,i)=-1/sing*dcostau(j,3,3,i)
+c          write(iout,*) "else",i 
+         enddo
+        endif                                                                                            
+      enddo
+
 #ifdef CRYST_SC
 c   Derivatives of side-chain angles alpha and omega
 #if defined(MPI) && defined(PARINTDER)
@@ -130,7 +388,7 @@ c   Derivatives of side-chain angles alpha and omega
 #else
         do i=2,nres-1          
 #endif
-          if(itype(i).ne.10 .and. itype(i).ne.21) then   
+          if(itype(i).ne.10 .and. itype(i).ne.ntyp1) then        
              fac5=1.0d0/dsqrt(2*(1+dcos(theta(i+1))))
              fac6=fac5/vbld(i)
              fac7=fac5*fac5

diff --git a/source/unres/src_MD-M/kinetic_lesyng.f b/source/unres/src_MD-M/kinetic_lesyng.f
index 8535f5d..db959b3 100644 (file)
--- a/source/unres/src_MD-M/kinetic_lesyng.f
+++ b/source/unres/src_MD-M/kinetic_lesyng.f
@@ -44,7 +44,7 @@ c to the velocities of the first Calpha.
         incr(j)=d_t(j,0)
       enddo
       do i=nnt,nct
-        iti=itype(i)
+        iti=iabs(itype(i))
         if (itype(i).eq.10) then
           do j=1,3
             v(j)=incr(j)
@@ -81,7 +81,7 @@ c       write(iout,*) 'KEr_p', KEr_p
 c  The rotational part of the side chain virtual bond
        KEr_sc=0.0D0
        do i=nnt,nct
-        iti=itype(i)
+        iti=iabs(itype(i))
         if (itype(i).ne.10) then
         do j=1,3
          incr(j)=d_t(j,nres+i)

diff --git a/source/unres/src_MD-M/lagrangian_lesyng.F b/source/unres/src_MD-M/lagrangian_lesyng.F
index f9a48fc..f8834ea 100644 (file)
--- a/source/unres/src_MD-M/lagrangian_lesyng.F
+++ b/source/unres/src_MD-M/lagrangian_lesyng.F
@@ -46,7 +46,7 @@ c-------------------------------------------------------------------------
       enddo
       if (lprn) write (iout,*) "Potential forces sidechain"
       do i=nnt,nct
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
+        if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
           if (lprn) write (iout,'(i5,3e15.5,5x,3e15.5)') 
      &       i,(-gcart(j,i),j=1,3)
           do j=1,3
@@ -69,7 +69,7 @@ c-------------------------------------------------------------------------
         enddo
       enddo
       do i=nnt,nct
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
+        if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
           do j=1,3
             ind=ind+1
             d_a(j,i+nres)=d_a_work(ind)
@@ -212,17 +212,17 @@ c  Diagonal elements of the dX part of A and the respective friction coefficient
       m1=nct-nnt+1
       ind=0
       ind1=0
-      msc(21)=1.0d0
+      msc(ntyp1)=1.0d0
       do i=nnt,nct
         ind=ind+1
         ii = ind+m
         iti=itype(i)
-        massvec(ii)=msc(iti)
-        if (iti.ne.10 .and. iti.ne.21) then
+        massvec(ii)=msc(iabs(iti))
+        if (iti.ne.10 .and. iti.ne.ntyp1) then
           ind1=ind1+1
           ii1= ind1+m1
           A(ii,ii1)=1.0d0
-          Gmat(ii1,ii1)=ISC(iti)
+          Gmat(ii1,ii1)=ISC(iabs(iti))
         endif
       enddo
 c  Off-diagonal elements of the dX part of A

diff --git a/source/unres/src_MD-M/moments.f b/source/unres/src_MD-M/moments.f
index 007c089..983ce36 100644 (file)
--- a/source/unres/src_MD-M/moments.f
+++ b/source/unres/src_MD-M/moments.f
@@ -42,11 +42,11 @@ c   calculating the center of the mass of the protein
         enddo
         M_SC=0.0d0                             
         do i=nnt,nct
-           iti=itype(i)                 
-          M_SC=M_SC+msc(iti)
+           iti=iabs(itype(i))           
+          M_SC=M_SC+msc(iabs(iti))
            inres=i+nres
            do j=1,3
-            cm(j)=cm(j)+msc(iti)*c(j,inres)        
+            cm(j)=cm(j)+msc(iabs(iti))*c(j,inres)          
            enddo
         enddo
         do j=1,3
@@ -66,17 +66,17 @@ c   calculating the center of the mass of the protein
         enddo                  
         
        do i=nnt,nct    
-           iti=itype(i)
+           iti=iabs(itype(i))
            inres=i+nres
            do j=1,3
              pr(j)=c(j,inres)-cm(j)        
            enddo
-          Im(1,1)=Im(1,1)+msc(iti)*(pr(2)*pr(2)+pr(3)*pr(3))
-          Im(1,2)=Im(1,2)-msc(iti)*pr(1)*pr(2)
-          Im(1,3)=Im(1,3)-msc(iti)*pr(1)*pr(3)
-          Im(2,3)=Im(2,3)-msc(iti)*pr(2)*pr(3) 
-          Im(2,2)=Im(2,2)+msc(iti)*(pr(3)*pr(3)+pr(1)*pr(1))
-          Im(3,3)=Im(3,3)+msc(iti)*(pr(1)*pr(1)+pr(2)*pr(2))              
+          Im(1,1)=Im(1,1)+msc(iabs(iti))*(pr(2)*pr(2)+pr(3)*pr(3))
+          Im(1,2)=Im(1,2)-msc(iabs(iti))*pr(1)*pr(2)
+          Im(1,3)=Im(1,3)-msc(iabs(iti))*pr(1)*pr(3)
+          Im(2,3)=Im(2,3)-msc(iabs(iti))*pr(2)*pr(3)   
+          Im(2,2)=Im(2,2)+msc(iabs(iti))*(pr(3)*pr(3)+pr(1)*pr(1))
+          Im(3,3)=Im(3,3)+msc(iabs(iti))*(pr(1)*pr(1)+pr(2)*pr(2))                
         enddo
           
         do i=nnt,nct-1
@@ -96,8 +96,8 @@ c   calculating the center of the mass of the protein
         
                                
         do i=nnt,nct
-         if (itype(i).ne.10 .and. itype(i).ne.21) then
-           iti=itype(i)                 
+         if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
+           iti=iabs(itype(i))           
            inres=i+nres
           Im(1,1)=Im(1,1)+Isc(iti)*(1-dc_norm(1,inres)*
      &   dc_norm(1,inres))*vbld(inres)*vbld(inres)
@@ -179,7 +179,7 @@ c   Resetting the velocities
           enddo
         enddo
         do i=nnt,nct 
-        if(itype(i).ne.10 .and. itype(i).ne.21) then
+        if(itype(i).ne.10 .and. itype(i).ne.ntyp1) then
            inres=i+nres
            call vecpr(vrot(1),dc(1,inres),vp)                   
           do j=1,3
@@ -244,12 +244,12 @@ c  Calculate the angular momentum
           incr(j)=d_t(j,0)
         enddo  
         do i=nnt,nct
-         iti=itype(i)   
+         iti=iabs(itype(i))
          inres=i+nres
          do j=1,3
            pr(j)=c(j,inres)-cm(j)          
          enddo
-         if (itype(i).ne.10 .and. itype(i).ne.21) then
+         if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
            do j=1,3
              v(j)=incr(j)+d_t(j,inres)
            enddo
@@ -262,10 +262,10 @@ c  Calculate the angular momentum
 c         write (iout,*) "i",i," iti",iti," pr",(pr(j),j=1,3),
 c     &     " v",(v(j),j=1,3)," vp",(vp(j),j=1,3)
          do j=1,3
-            L(j)=L(j)+msc(iti)*vp(j)
+            L(j)=L(j)+msc(iabs(iti))*vp(j)
          enddo
 c         write (iout,*) "L",(l(j),j=1,3)
-         if (itype(i).ne.10 .and. itype(i).ne.21) then
+         if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
           do j=1,3
             v(j)=incr(j)+d_t(j,inres)
            enddo
@@ -305,9 +305,9 @@ c------------------------------------------------------------------------------
              vcm(j)=vcm(j)+mp*(vv(j)+0.5d0*d_t(j,i))
            enddo
          endif
-         amas=msc(itype(i))
+         amas=msc(iabs(itype(i)))
          summas=summas+amas                     
-         if (itype(i).ne.10 .and. itype(i).ne.21) then
+         if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
            do j=1,3
              vcm(j)=vcm(j)+amas*(vv(j)+d_t(j,i+nres))
            enddo

diff --git a/source/unres/src_MD-M/parmread.F b/source/unres/src_MD-M/parmread.F
index b3f26b3..6ea0840 100644 (file)
--- a/source/unres/src_MD-M/parmread.F
+++ b/source/unres/src_MD-M/parmread.F
@@ -28,6 +28,7 @@ C
       include 'COMMON.SETUP'
       character*1 t1,t2,t3
       character*1 onelett(4) /"G","A","P","D"/
+      character*1 toronelet(-2:2) /"p","a","G","A","P"/
       logical lprint,LaTeX
       dimension blower(3,3,maxlob)
       dimension b(13)
@@ -102,13 +103,48 @@ C Read the parameters of the probability distribution/energy expression
 C of the virtual-bond valence angles theta
 C
       do i=1,ntyp
-        read (ithep,*,err=111,end=111) a0thet(i),(athet(j,i),j=1,2),
-     &    (bthet(j,i),j=1,2)
+        read (ithep,*,err=111,end=111) a0thet(i),(athet(j,i,1,1),j=1,2),
+     &    (bthet(j,i,1,1),j=1,2)
         read (ithep,*,err=111,end=111) (polthet(j,i),j=0,3)
-       read (ithep,*,err=111,end=111) (gthet(j,i),j=1,3)
-       read (ithep,*,err=111,end=111) theta0(i),sig0(i),sigc0(i)
-       sigc0(i)=sigc0(i)**2
+        read (ithep,*,err=111,end=111) (gthet(j,i),j=1,3)
+        read (ithep,*,err=111,end=111) theta0(i),sig0(i),sigc0(i)
+        sigc0(i)=sigc0(i)**2
       enddo
+      do i=1,ntyp
+      athet(1,i,1,-1)=athet(1,i,1,1)
+      athet(2,i,1,-1)=athet(2,i,1,1)
+      bthet(1,i,1,-1)=-bthet(1,i,1,1)
+      bthet(2,i,1,-1)=-bthet(2,i,1,1)
+      athet(1,i,-1,1)=-athet(1,i,1,1)
+      athet(2,i,-1,1)=-athet(2,i,1,1)
+      bthet(1,i,-1,1)=bthet(1,i,1,1)
+      bthet(2,i,-1,1)=bthet(2,i,1,1)
+      enddo
+      do i=-ntyp,-1
+      a0thet(i)=a0thet(-i)
+      athet(1,i,-1,-1)=athet(1,-i,1,1)
+      athet(2,i,-1,-1)=-athet(2,-i,1,1)
+      bthet(1,i,-1,-1)=bthet(1,-i,1,1)
+      bthet(2,i,-1,-1)=-bthet(2,-i,1,1)
+      athet(1,i,-1,1)=athet(1,-i,1,1)
+      athet(2,i,-1,1)=-athet(2,-i,1,1)
+      bthet(1,i,-1,1)=-bthet(1,-i,1,1)
+      bthet(2,i,-1,1)=bthet(2,-i,1,1)
+      athet(1,i,1,-1)=-athet(1,-i,1,1)
+      athet(2,i,1,-1)=athet(2,-i,1,1)
+      bthet(1,i,1,-1)=bthet(1,-i,1,1)
+      bthet(2,i,1,-1)=-bthet(2,-i,1,1)
+      theta0(i)=theta0(-i)
+      sig0(i)=sig0(-i)
+      sigc0(i)=sigc0(-i)
+       do j=0,3
+        polthet(j,i)=polthet(j,-i)
+       enddo
+       do j=1,3
+         gthet(j,i)=gthet(j,-i)
+       enddo
+      enddo
+
       close (ithep)
       if (lprint) then
       if (.not.LaTeX) then
@@ -119,7 +155,7 @@ C
      & '        B1    ','         B2   '        
         do i=1,ntyp
           write(iout,'(a3,i4,2x,5(1pe14.5))') restyp(i),i,
-     &        a0thet(i),(athet(j,i),j=1,2),(bthet(j,i),j=1,2)
+     &        a0thet(i),(athet(j,i,1,1),j=1,2),(bthet(j,i,1,1),j=1,2)
         enddo
         write (iout,'(/a/9x,5a/79(1h-))') 
      & 'Parameters of the expression for sigma(theta_c):',
@@ -146,7 +182,8 @@ C
      & '   b1*10^1    ','    b2*10^1   '        
         do i=1,ntyp
           write(iout,'(a3,1h&,2x,5(f8.3,1h&))') restyp(i),
-     &        a0thet(i),(100*athet(j,i),j=1,2),(10*bthet(j,i),j=1,2)
+     &        a0thet(i),(100*athet(j,i,1,1),j=1,2),
+     &        (10*bthet(j,i,1,1),j=1,2)
         enddo
        write (iout,'(/a/9x,5a/79(1h-))') 
      & 'Parameters of the expression for sigma(theta_c):',
@@ -175,46 +212,65 @@ C
      &  ntheterm3,nsingle,ndouble
       nntheterm=max0(ntheterm,ntheterm2,ntheterm3)
       read (ithep,*,err=111,end=111) (ithetyp(i),i=1,ntyp1)
-      do i=1,maxthetyp
-        do j=1,maxthetyp
-          do k=1,maxthetyp
-            aa0thet(i,j,k)=0.0d0
+      do i=-ntyp1,-1
+        ithetyp(i)=-ithetyp(-i)
+      enddo
+      do iblock=1,2
+      do i=-maxthetyp,maxthetyp
+        do j=-maxthetyp,maxthetyp
+          do k=-maxthetyp,maxthetyp
+            aa0thet(i,j,k,iblock)=0.0d0
             do l=1,ntheterm
-              aathet(l,i,j,k)=0.0d0
+              aathet(l,i,j,k,iblock)=0.0d0
             enddo
             do l=1,ntheterm2
               do m=1,nsingle
-                bbthet(m,l,i,j,k)=0.0d0
-                ccthet(m,l,i,j,k)=0.0d0
-                ddthet(m,l,i,j,k)=0.0d0
-                eethet(m,l,i,j,k)=0.0d0
+                bbthet(m,l,i,j,k,iblock)=0.0d0
+                ccthet(m,l,i,j,k,iblock)=0.0d0
+                ddthet(m,l,i,j,k,iblock)=0.0d0
+                eethet(m,l,i,j,k,iblock)=0.0d0
               enddo
             enddo
             do l=1,ntheterm3
               do m=1,ndouble
                 do mm=1,ndouble
-                 ffthet(mm,m,l,i,j,k)=0.0d0
-                 ggthet(mm,m,l,i,j,k)=0.0d0
+                 ffthet(mm,m,l,i,j,k,iblock)=0.0d0
+                 ggthet(mm,m,l,i,j,k,iblock)=0.0d0
                 enddo
               enddo
             enddo
           enddo
         enddo
-      enddo 
-      do i=1,nthetyp
-        do j=1,nthetyp
-          do k=1,nthetyp
-            read (ithep,'(3a)',end=111,err=111) res1,res2,res3
-            read (ithep,*,end=111,err=111) aa0thet(i,j,k)
-            read (ithep,*,end=111,err=111)(aathet(l,i,j,k),l=1,ntheterm)
+      enddo
+      enddo
+c VAR:iblock means terminally blocking group 1=non-proline 2=proline
+      do iblock=1,2 
+c VAR:ntethtyp is type of theta potentials type currently 0=glycine 
+c VAR:1=non-glicyne non-proline 2=proline
+c VAR:negative values for D-aminoacid
+      do i=0,nthetyp
+        do j=-nthetyp,nthetyp
+          do k=-nthetyp,nthetyp
+            read (ithep,'(6a)',end=111,err=111) res1
+            read (ithep,*,end=111,err=111) aa0thet(i,j,k,iblock)
+c VAR: aa0thet is variable describing the average value of Foureir
+c VAR: expansion series
+c VAR: aathet is foureir expansion in theta/2 angle for full formula
+c VAR: look at the fitting equation in Kozlowska et al., J. Phys.:
+Condens. Matter 19 (2007) 285203 and Sieradzan et al., unpublished
+            read (ithep,*,end=111,err=111)
+     &(aathet(l,i,j,k,iblock),l=1,ntheterm)
             read (ithep,*,end=111,err=111)
-     &       ((bbthet(lll,ll,i,j,k),lll=1,nsingle),
-     &        (ccthet(lll,ll,i,j,k),lll=1,nsingle),
-     &        (ddthet(lll,ll,i,j,k),lll=1,nsingle),
-     &        (eethet(lll,ll,i,j,k),lll=1,nsingle),ll=1,ntheterm2)
+     &       ((bbthet(lll,ll,i,j,k,iblock),lll=1,nsingle),
+     &        (ccthet(lll,ll,i,j,k,iblock),lll=1,nsingle),
+     &        (ddthet(lll,ll,i,j,k,iblock),lll=1,nsingle),
+     &        (eethet(lll,ll,i,j,k,iblock),lll=1,nsingle),
+     &        ll=1,ntheterm2)
             read (ithep,*,end=111,err=111)
-     &      (((ffthet(llll,lll,ll,i,j,k),ffthet(lll,llll,ll,i,j,k),
-     &         ggthet(llll,lll,ll,i,j,k),ggthet(lll,llll,ll,i,j,k),
+     &      (((ffthet(llll,lll,ll,i,j,k,iblock),
+     &         ffthet(lll,llll,ll,i,j,k,iblock),
+     &         ggthet(llll,lll,ll,i,j,k,iblock),
+     &         ggthet(lll,llll,ll,i,j,k,iblock),
      &         llll=1,lll-1),lll=2,ndouble),ll=1,ntheterm3)
           enddo
         enddo
@@ -222,21 +278,75 @@ C
 C
 C For dummy ends assign glycine-type coefficients of theta-only terms; the
 C coefficients of theta-and-gamma-dependent terms are zero.
-C
+C IF YOU WANT VALENCE POTENTIALS FOR DUMMY ATOM UNCOMENT BELOW (NOT
+C RECOMENTDED AFTER VERSION 3.3)
+c      do i=1,nthetyp
+c        do j=1,nthetyp
+c          do l=1,ntheterm
+c            aathet(l,i,j,nthetyp+1,iblock)=aathet(l,i,j,1,iblock)
+c            aathet(l,nthetyp+1,i,j,iblock)=aathet(l,1,i,j,iblock)
+c          enddo
+c          aa0thet(i,j,nthetyp+1,iblock)=aa0thet(i,j,1,iblock)
+c          aa0thet(nthetyp+1,i,j,iblock)=aa0thet(1,i,j,iblock)
+c        enddo
+c        do l=1,ntheterm
+c          aathet(l,nthetyp+1,i,nthetyp+1,iblock)=aathet(l,1,i,1,iblock)
+c        enddo
+c        aa0thet(nthetyp+1,i,nthetyp+1,iblock)=aa0thet(1,i,1,iblock)
+c      enddo
+c      enddo
+C AND COMMENT THE LOOPS BELOW
       do i=1,nthetyp
         do j=1,nthetyp
           do l=1,ntheterm
-            aathet(l,i,j,nthetyp+1)=aathet(l,i,j,1)
-            aathet(l,nthetyp+1,i,j)=aathet(l,1,i,j)
+            aathet(l,i,j,nthetyp+1,iblock)=0.0d0
+            aathet(l,nthetyp+1,i,j,iblock)=0.0d0
           enddo
-          aa0thet(i,j,nthetyp+1)=aa0thet(i,j,1)
-          aa0thet(nthetyp+1,i,j)=aa0thet(1,i,j)
+          aa0thet(i,j,nthetyp+1,iblock)=0.0d0
+          aa0thet(nthetyp+1,i,j,iblock)=0.0d0
         enddo
         do l=1,ntheterm
-          aathet(l,nthetyp+1,i,nthetyp+1)=aathet(l,1,i,1)
+          aathet(l,nthetyp+1,i,nthetyp+1,iblock)=0.0d0
         enddo
-        aa0thet(nthetyp+1,i,nthetyp+1)=aa0thet(1,i,1)
+        aa0thet(nthetyp+1,i,nthetyp+1,iblock)=0.0d0
+      enddo
       enddo
+C TILL HERE
+C Substitution for D aminoacids from symmetry.
+      do iblock=1,2
+      do i=-nthetyp,0
+        do j=-nthetyp,nthetyp
+          do k=-nthetyp,nthetyp
+           aa0thet(i,j,k,iblock)=aa0thet(-i,-j,-k,iblock)
+           do l=1,ntheterm
+           aathet(l,i,j,k,iblock)=aathet(l,-i,-j,-k,iblock) 
+           enddo
+           do ll=1,ntheterm2
+            do lll=1,nsingle
+            bbthet(lll,ll,i,j,k,iblock)=bbthet(lll,ll,-i,-j,-k,iblock)
+            ccthet(lll,ll,i,j,k,iblock)=-ccthet(lll,ll,-i,-j,-k,iblock)
+            ddthet(lll,ll,i,j,k,iblock)=ddthet(lll,ll,-i,-j,-k,iblock)
+            eethet(lll,ll,i,j,k,iblock)=-eethet(lll,ll,-i,-j,-k,iblock)
+            enddo
+          enddo
+          do ll=1,ntheterm3
+           do lll=2,ndouble
+            do llll=1,lll-1
+            ffthet(llll,lll,ll,i,j,k,iblock)=
+     &      ffthet(llll,lll,ll,-i,-j,-k,iblock) 
+            ffthet(lll,llll,ll,i,j,k,iblock)=
+     &      ffthet(lll,llll,ll,-i,-j,-k,iblock)
+            ggthet(llll,lll,ll,i,j,k,iblock)=
+     &      -ggthet(llll,lll,ll,-i,-j,-k,iblock)
+            ggthet(lll,llll,ll,i,j,k,iblock)=
+     &      -ggthet(lll,llll,ll,-i,-j,-k,iblock)      
+            enddo !ll
+           enddo  !lll  
+          enddo   !llll
+         enddo    !k
+        enddo     !j
+       enddo      !i
+      enddo       !iblock
 C
 C Control printout of the coefficients of virtual-bond-angle potentials
 C
@@ -248,16 +358,16 @@ C
               write (iout,'(//4a)') 
      &         'Type ',onelett(i),onelett(j),onelett(k) 
               write (iout,'(//a,10x,a)') " l","a[l]"
-              write (iout,'(i2,1pe15.5)') 0,aa0thet(i,j,k)
+              write (iout,'(i2,1pe15.5)') 0,aa0thet(i,j,k,iblock)
               write (iout,'(i2,1pe15.5)')
-     &           (l,aathet(l,i,j,k),l=1,ntheterm)
+     &           (l,aathet(l,i,j,k,iblock),l=1,ntheterm)
             do l=1,ntheterm2
               write (iout,'(//2h m,4(9x,a,3h[m,,i1,1h]))') 
      &          "b",l,"c",l,"d",l,"e",l
               do m=1,nsingle
                 write (iout,'(i2,4(1pe15.5))') m,
-     &          bbthet(m,l,i,j,k),ccthet(m,l,i,j,k),
-     &          ddthet(m,l,i,j,k),eethet(m,l,i,j,k)
+     &          bbthet(m,l,i,j,k,iblock),ccthet(m,l,i,j,k,iblock),
+     &          ddthet(m,l,i,j,k,iblock),eethet(m,l,i,j,k,iblock)
               enddo
             enddo
             do l=1,ntheterm3
@@ -266,8 +376,10 @@ C
               do m=2,ndouble
                 do n=1,m-1
                   write (iout,'(i1,1x,i1,4(1pe15.5))') n,m,
-     &              ffthet(n,m,l,i,j,k),ffthet(m,n,l,i,j,k),
-     &              ggthet(n,m,l,i,j,k),ggthet(m,n,l,i,j,k)
+     &              ffthet(n,m,l,i,j,k,iblock),
+     &              ffthet(m,n,l,i,j,k,iblock),
+     &              ggthet(n,m,l,i,j,k,iblock),
+     &              ggthet(m,n,l,i,j,k,iblock)
                 enddo
               enddo
             enddo
@@ -276,6 +388,53 @@ C
       enddo
       call flush(iout)
       endif
+      write (2,*) "Start reading THETA_PDB",ithep_pdb
+      do i=1,ntyp
+c      write (2,*) 'i=',i
+        read (ithep_pdb,*,err=111,end=111)
+     &     a0thet(i),(athet(j,i,1,1),j=1,2),
+     &    (bthet(j,i,1,1),j=1,2)
+        read (ithep_pdb,*,err=111,end=111) (polthet(j,i),j=0,3)
+        read (ithep_pdb,*,err=111,end=111) (gthet(j,i),j=1,3)
+        read (ithep_pdb,*,err=111,end=111) theta0(i),sig0(i),sigc0(i)
+        sigc0(i)=sigc0(i)**2
+      enddo
+      do i=1,ntyp
+      athet(1,i,1,-1)=athet(1,i,1,1)
+      athet(2,i,1,-1)=athet(2,i,1,1)
+      bthet(1,i,1,-1)=-bthet(1,i,1,1)
+      bthet(2,i,1,-1)=-bthet(2,i,1,1)
+      athet(1,i,-1,1)=-athet(1,i,1,1)
+      athet(2,i,-1,1)=-athet(2,i,1,1)
+      bthet(1,i,-1,1)=bthet(1,i,1,1)
+      bthet(2,i,-1,1)=bthet(2,i,1,1)
+      enddo
+      do i=-ntyp,-1
+      a0thet(i)=a0thet(-i)
+      athet(1,i,-1,-1)=athet(1,-i,1,1)
+      athet(2,i,-1,-1)=-athet(2,-i,1,1)
+      bthet(1,i,-1,-1)=bthet(1,-i,1,1)
+      bthet(2,i,-1,-1)=-bthet(2,-i,1,1)
+      athet(1,i,-1,1)=athet(1,-i,1,1)
+      athet(2,i,-1,1)=-athet(2,-i,1,1)
+      bthet(1,i,-1,1)=-bthet(1,-i,1,1)
+      bthet(2,i,-1,1)=bthet(2,-i,1,1)
+      athet(1,i,1,-1)=-athet(1,-i,1,1)
+      athet(2,i,1,-1)=athet(2,-i,1,1)
+      bthet(1,i,1,-1)=bthet(1,-i,1,1)
+      bthet(2,i,1,-1)=-bthet(2,-i,1,1)
+      theta0(i)=theta0(-i)
+      sig0(i)=sig0(-i)
+      sigc0(i)=sigc0(-i)
+       do j=0,3
+        polthet(j,i)=polthet(j,-i)
+       enddo
+       do j=1,3
+         gthet(j,i)=gthet(j,-i)
+       enddo
+      enddo
+      write (2,*) "End reading THETA_PDB"
+      close (ithep_pdb)
 #endif
       close(ithep)
 #ifdef CRYST_SC
@@ -301,10 +460,17 @@ C
        bsc(1,i)=0.0D0
         read(irotam,*,end=112,err=112)(censc(k,1,i),k=1,3),
      &    ((blower(k,l,1),l=1,k),k=1,3)
+        censc(1,1,-i)=censc(1,1,i)
+        censc(2,1,-i)=censc(2,1,i)
+        censc(3,1,-i)=-censc(3,1,i)
        do j=2,nlob(i)
          read (irotam,*,end=112,err=112) bsc(j,i)
          read (irotam,*,end=112,err=112) (censc(k,j,i),k=1,3),
      &                                 ((blower(k,l,j),l=1,k),k=1,3)
+        censc(1,j,-i)=censc(1,j,i)
+        censc(2,j,-i)=censc(2,j,i)
+        censc(3,j,-i)=-censc(3,j,i)
+C BSC is amplitude of Gaussian
         enddo
        do j=1,nlob(i)
          do k=1,3
@@ -315,6 +481,14 @@ C
               enddo
              gaussc(k,l,j,i)=akl
              gaussc(l,k,j,i)=akl
+             if (((k.eq.3).and.(l.ne.3))
+     &        .or.((l.eq.3).and.(k.ne.3))) then
+                gaussc(k,l,j,-i)=-akl
+                gaussc(l,k,j,-i)=-akl
+              else
+                gaussc(k,l,j,-i)=akl
+                gaussc(l,k,j,-i)=akl
+              endif
             enddo
           enddo 
        enddo
@@ -363,6 +537,50 @@ C
          enddo  
        endif
       enddo
+C
+C Read the parameters of the probability distribution/energy expression
+C of the side chains.
+C
+      write (2,*) "Start reading ROTAM_PDB"
+      do i=1,ntyp
+        read (irotam_pdb,'(3x,i3,f8.3)',end=112,err=112) nlob(i),dsc(i)
+        if (i.eq.10) then
+          dsc_inv(i)=0.0D0
+        else
+          dsc_inv(i)=1.0D0/dsc(i)
+        endif
+        if (i.ne.10) then
+        do j=1,nlob(i)
+          do k=1,3
+            do l=1,3
+              blower(l,k,j)=0.0D0
+            enddo
+          enddo
+        enddo
+        bsc(1,i)=0.0D0
+        read(irotam_pdb,*,end=112,err=112)(censc(k,1,i),k=1,3),
+     &    ((blower(k,l,1),l=1,k),k=1,3)
+        do j=2,nlob(i)
+          read (irotam_pdb,*,end=112,err=112) bsc(j,i)
+          read (irotam_pdb,*,end=112,err=112) (censc(k,j,i),k=1,3),
+     &                                 ((blower(k,l,j),l=1,k),k=1,3)
+        enddo
+        do j=1,nlob(i)
+          do k=1,3
+            do l=1,k
+              akl=0.0D0
+              do m=1,3
+                akl=akl+blower(k,m,j)*blower(l,m,j)
+              enddo
+              gaussc(k,l,j,i)=akl
+              gaussc(l,k,j,i)=akl
+            enddo
+          enddo
+        enddo
+        endif
+      enddo
+      close (irotam_pdb)
+      write (2,*) "End reading ROTAM_PDB"
 #endif
       close(irotam)
 
@@ -397,52 +615,73 @@ C Read torsional parameters
 C
       read (itorp,*,end=113,err=113) ntortyp
       read (itorp,*,end=113,err=113) (itortyp(i),i=1,ntyp)
-c      write (iout,*) 'ntortyp',ntortyp
-      do i=1,ntortyp
-       do j=1,ntortyp
-         read (itorp,*,end=113,err=113) nterm(i,j),nlor(i,j)
+      do iblock=1,2
+      do i=-ntyp,-1
+       itortyp(i)=-itortyp(-i)
+      enddo
+      write (iout,*) 'ntortyp',ntortyp
+      do i=0,ntortyp-1
+        do j=-ntortyp+1,ntortyp-1
+          read (itorp,*,end=113,err=113) nterm(i,j,iblock),
+     &          nlor(i,j,iblock)
+          nterm(-i,-j,iblock)=nterm(i,j,iblock)
+          nlor(-i,-j,iblock)=nlor(i,j,iblock)
           v0ij=0.0d0
           si=-1.0d0
-         do k=1,nterm(i,j)
-           read (itorp,*,end=113,err=113) kk,v1(k,i,j),v2(k,i,j) 
-            v0ij=v0ij+si*v1(k,i,j)
+          do k=1,nterm(i,j,iblock)
+            read (itorp,*,end=113,err=113) kk,v1(k,i,j,iblock),
+     &      v2(k,i,j,iblock)
+            v1(k,-i,-j,iblock)=v1(k,i,j,iblock)
+            v2(k,-i,-j,iblock)=-v2(k,i,j,iblock)
+            v0ij=v0ij+si*v1(k,i,j,iblock)
             si=-si
+c         write(iout,*) i,j,k,iblock,nterm(i,j,iblock)
+c         write(iout,*) v1(k,-i,-j,iblock),v1(k,i,j,iblock),
+c      &v2(k,-i,-j,iblock),v2(k,i,j,iblock)
           enddo
-         do k=1,nlor(i,j)
+          do k=1,nlor(i,j,iblock)
             read (itorp,*,end=113,err=113) kk,vlor1(k,i,j),
-     &        vlor2(k,i,j),vlor3(k,i,j) 
+     &        vlor2(k,i,j),vlor3(k,i,j)
             v0ij=v0ij+vlor1(k,i,j)/(1+vlor3(k,i,j)**2)
           enddo
-          v0(i,j)=v0ij
+          v0(i,j,iblock)=v0ij
+          v0(-i,-j,iblock)=v0ij
         enddo
       enddo
+      enddo
       close (itorp)
       if (lprint) then
-       write (iout,'(/a/)') 'Torsional constants:'
-       do i=1,ntortyp
-         do j=1,ntortyp
+        write (iout,'(/a/)') 'Torsional constants:'
+        do i=1,ntortyp
+          do j=1,ntortyp
             write (iout,*) 'ityp',i,' jtyp',j
             write (iout,*) 'Fourier constants'
-            do k=1,nterm(i,j)
-             write (iout,'(2(1pe15.5))') v1(k,i,j),v2(k,i,j)
+            do k=1,nterm(i,j,iblock)
+              write (iout,'(2(1pe15.5))') v1(k,i,j,iblock),
+     &        v2(k,i,j,iblock)
             enddo
             write (iout,*) 'Lorenz constants'
-            do k=1,nlor(i,j)
-             write (iout,'(3(1pe15.5))') 
+            do k=1,nlor(i,j,iblock)
+              write (iout,'(3(1pe15.5))')
      &         vlor1(k,i,j),vlor2(k,i,j),vlor3(k,i,j)
             enddo
           enddo
         enddo
       endif
+
 C
 C 6/23/01 Read parameters for double torsionals
 C
-      do i=1,ntortyp
-        do j=1,ntortyp
-          do k=1,ntortyp
+      do iblock=1,2
+      do i=0,ntortyp-1
+        do j=-ntortyp+1,ntortyp-1
+          do k=-ntortyp+1,ntortyp-1
             read (itordp,'(3a1)',end=114,err=114) t1,t2,t3
-            if (t1.ne.onelett(i) .or. t2.ne.onelett(j) 
-     &        .or. t3.ne.onelett(k)) then
+c              write (iout,*) "OK onelett",
+c     &         i,j,k,t1,t2,t3
+
+            if (t1.ne.toronelet(i) .or. t2.ne.toronelet(j)
+     &        .or. t3.ne.toronelet(k)) then
               write (iout,*) "Error in double torsional parameter file",
      &         i,j,k,t1,t2,t3
 #ifdef MPI
@@ -450,82 +689,215 @@ C
 #endif
                stop "Error in double torsional parameter file"
             endif
-            read (itordp,*,end=114,err=114) ntermd_1(i,j,k),
-     &         ntermd_2(i,j,k)
-            read (itordp,*,end=114,err=114) (v1c(1,l,i,j,k),l=1,
-     &         ntermd_1(i,j,k))
-            read (itordp,*,end=114,err=114) (v1s(1,l,i,j,k),l=1,
-     &         ntermd_1(i,j,k))
-            read (itordp,*,end=114,err=114) (v1c(2,l,i,j,k),l=1,
-     &         ntermd_1(i,j,k))
-            read (itordp,*,end=114,err=114) (v1s(2,l,i,j,k),l=1,
-     &         ntermd_1(i,j,k))
-            read (itordp,*,end=114,err=114) ((v2c(l,m,i,j,k),
-     &         v2c(m,l,i,j,k),v2s(l,m,i,j,k),v2s(m,l,i,j,k),
-     &         m=1,l-1),l=1,ntermd_2(i,j,k))
-          enddo
-        enddo
-      enddo
+           read (itordp,*,end=114,err=114) ntermd_1(i,j,k,iblock),
+     &         ntermd_2(i,j,k,iblock)
+            ntermd_1(-i,-j,-k,iblock)=ntermd_1(i,j,k,iblock)
+            ntermd_2(-i,-j,-k,iblock)=ntermd_2(i,j,k,iblock)
+            read (itordp,*,end=114,err=114) (v1c(1,l,i,j,k,iblock),l=1,
+     &         ntermd_1(i,j,k,iblock))
+            read (itordp,*,end=114,err=114) (v1s(1,l,i,j,k,iblock),l=1,
+     &         ntermd_1(i,j,k,iblock))
+            read (itordp,*,end=114,err=114) (v1c(2,l,i,j,k,iblock),l=1,
+     &         ntermd_1(i,j,k,iblock))
+            read (itordp,*,end=114,err=114) (v1s(2,l,i,j,k,iblock),l=1,
+     &         ntermd_1(i,j,k,iblock))
+C Martix of D parameters for one dimesional foureir series
+            do l=1,ntermd_1(i,j,k,iblock)
+             v1c(1,l,-i,-j,-k,iblock)=v1c(1,l,i,j,k,iblock)
+             v1s(1,l,-i,-j,-k,iblock)=-v1s(1,l,i,j,k,iblock)
+             v1c(2,l,-i,-j,-k,iblock)=v1c(2,l,i,j,k,iblock)
+             v1s(2,l,-i,-j,-k,iblock)=-v1s(2,l,i,j,k,iblock)
+c            write(iout,*) "whcodze" ,
+c     & v1s(2,l,-i,-j,-k,iblock),v1s(2,l,i,j,k,iblock)
+            enddo
+            read (itordp,*,end=114,err=114) ((v2c(l,m,i,j,k,iblock),
+     &         v2c(m,l,i,j,k,iblock),v2s(l,m,i,j,k,iblock),
+     &         v2s(m,l,i,j,k,iblock),
+     &         m=1,l-1),l=1,ntermd_2(i,j,k,iblock))
+C Martix of D parameters for two dimesional fourier series
+            do l=1,ntermd_2(i,j,k,iblock)
+             do m=1,l-1
+             v2c(l,m,-i,-j,-k,iblock)=v2c(l,m,i,j,k,iblock)
+             v2c(m,l,-i,-j,-k,iblock)=v2c(m,l,i,j,k,iblock)
+             v2s(l,m,-i,-j,-k,iblock)=-v2s(l,m,i,j,k,iblock)
+             v2s(m,l,-i,-j,-k,iblock)=-v2s(m,l,i,j,k,iblock)
+             enddo!m
+            enddo!l
+          enddo!k
+        enddo!j
+      enddo!i
+      enddo!iblock
       if (lprint) then
-      write (iout,*) 
+      write (iout,*)
       write (iout,*) 'Constants for double torsionals'
-      do i=1,ntortyp
-        do j=1,ntortyp 
-          do k=1,ntortyp
+      do iblock=1,2
+      do i=0,ntortyp-1
+        do j=-ntortyp+1,ntortyp-1
+          do k=-ntortyp+1,ntortyp-1
             write (iout,*) 'ityp',i,' jtyp',j,' ktyp',k,
-     &        ' nsingle',ntermd_1(i,j,k),' ndouble',ntermd_2(i,j,k)
+     &        ' nsingle',ntermd_1(i,j,k,iblock),
+     &        ' ndouble',ntermd_2(i,j,k,iblock)
             write (iout,*)
             write (iout,*) 'Single angles:'
-            do l=1,ntermd_1(i,j,k)
-              write (iout,'(i5,2f10.5,5x,2f10.5)') l,
-     &           v1c(1,l,i,j,k),v1s(1,l,i,j,k),
-     &           v1c(2,l,i,j,k),v1s(2,l,i,j,k)
+            do l=1,ntermd_1(i,j,k,iblock)
+              write (iout,'(i5,2f10.5,5x,2f10.5,5x,2f10.5)') l,
+     &           v1c(1,l,i,j,k,iblock),v1s(1,l,i,j,k,iblock),
+     &           v1c(2,l,i,j,k,iblock),v1s(2,l,i,j,k,iblock),
+     &           v1s(1,l,-i,-j,-k,iblock),v1s(2,l,-i,-j,-k,iblock)
             enddo
             write (iout,*)
             write (iout,*) 'Pairs of angles:'
-            write (iout,'(3x,20i10)') (l,l=1,ntermd_2(i,j,k))
-            do l=1,ntermd_2(i,j,k)
-              write (iout,'(i5,20f10.5)') 
-     &         l,(v2c(l,m,i,j,k),m=1,ntermd_2(i,j,k))
+            write (iout,'(3x,20i10)') (l,l=1,ntermd_2(i,j,k,iblock))
+            do l=1,ntermd_2(i,j,k,iblock)
+              write (iout,'(i5,20f10.5)')
+     &         l,(v2c(l,m,i,j,k,iblock),m=1,ntermd_2(i,j,k,iblock))
             enddo
             write (iout,*)
-            write (iout,'(3x,20i10)') (l,l=1,ntermd_2(i,j,k))
-            do l=1,ntermd_2(i,j,k)
-              write (iout,'(i5,20f10.5)') 
-     &         l,(v2s(l,m,i,j,k),m=1,ntermd_2(i,j,k))
+            write (iout,'(3x,20i10)') (l,l=1,ntermd_2(i,j,k,iblock))
+            do l=1,ntermd_2(i,j,k,iblock)
+              write (iout,'(i5,20f10.5)')
+     &         l,(v2s(l,m,i,j,k,iblock),m=1,ntermd_2(i,j,k,iblock)),
+     &         (v2s(l,m,-i,-j,-k,iblock),m=1,ntermd_2(i,j,k,iblock))
             enddo
             write (iout,*)
           enddo
         enddo
       enddo
+      enddo
       endif
 #endif
+C Read of Side-chain backbone correlation parameters
+C Modified 11 May 2012 by Adasko
+CCC
 C
-C 5/21/07 (AL) Read coefficients of the backbone-local sidechain-local
-C         correlation energies.
-C
-      read (isccor,*,end=119,err=119) nterm_sccor
-      do i=1,20
-       do j=1,20
-          read (isccor,'(a)')
-         do k=1,nterm_sccor
-           read (isccor,*,end=119,err=119) kk,v1sccor(k,i,j),
-     &        v2sccor(k,i,j) 
+      read (isccor,*,end=119,err=119) nsccortyp
+#ifdef SCCORPDB
+      read (isccor,*,end=119,err=119) (isccortyp(i),i=1,ntyp)
+      do i=-ntyp,-1
+        isccortyp(i)=-isccortyp(-i)
+      enddo
+      iscprol=isccortyp(20)
+c      write (iout,*) 'ntortyp',ntortyp
+      maxinter=3
+cc maxinter is maximum interaction sites
+      do l=1,maxinter
+      do i=1,nsccortyp
+        do j=1,nsccortyp
+          read (isccor,*,end=119,err=119)
+     &nterm_sccor(i,j),nlor_sccor(i,j)
+          v0ijsccor=0.0d0
+          v0ijsccor1=0.0d0
+          v0ijsccor2=0.0d0
+          v0ijsccor3=0.0d0
+          si=-1.0d0
+          nterm_sccor(-i,j)=nterm_sccor(i,j)
+          nterm_sccor(-i,-j)=nterm_sccor(i,j)
+          nterm_sccor(i,-j)=nterm_sccor(i,j)
+          do k=1,nterm_sccor(i,j)
+            read (isccor,*,end=119,err=119) kk,v1sccor(k,l,i,j)
+     &    ,v2sccor(k,l,i,j)
+            if (j.eq.iscprol) then
+             if (i.eq.isccortyp(10)) then
+             v1sccor(k,l,i,-j)=v1sccor(k,l,i,j)
+             v2sccor(k,l,i,-j)=-v2sccor(k,l,i,j)
+             else
+             v1sccor(k,l,i,-j)=v1sccor(k,l,i,j)*0.5d0
+     &                        +v2sccor(k,l,i,j)*dsqrt(0.75d0)
+             v2sccor(k,l,i,-j)=-v2sccor(k,l,i,j)*0.5d0
+     &                        +v1sccor(k,l,i,j)*dsqrt(0.75d0)
+             v1sccor(k,l,-i,-j)=v1sccor(k,l,i,j)
+             v2sccor(k,l,-i,-j)=-v2sccor(k,l,i,j)
+             v1sccor(k,l,-i,j)=v1sccor(k,l,i,-j)
+             v2sccor(k,l,-i,j)=-v2sccor(k,l,i,-j)
+             endif
+            else
+             if (i.eq.isccortyp(10)) then
+             v1sccor(k,l,i,-j)=v1sccor(k,l,i,j)
+             v2sccor(k,l,i,-j)=-v2sccor(k,l,i,j)
+             else
+               if (j.eq.isccortyp(10)) then
+             v1sccor(k,l,-i,j)=v1sccor(k,l,i,j)
+             v2sccor(k,l,-i,j)=-v2sccor(k,l,i,j)
+               else
+             v1sccor(k,l,i,-j)=-v1sccor(k,l,i,j)
+             v2sccor(k,l,i,-j)=-v2sccor(k,l,i,j)
+             v1sccor(k,l,-i,-j)=v1sccor(k,l,i,j)
+             v2sccor(k,l,-i,-j)=-v2sccor(k,l,i,j)
+             v1sccor(k,l,-i,j)=v1sccor(k,l,i,-j)
+             v2sccor(k,l,-i,j)=-v2sccor(k,l,i,-j)
+                endif
+               endif
+            endif
+            v0ijsccor=v0ijsccor+si*v1sccor(k,l,i,j)
+            v0ijsccor1=v0ijsccor+si*v1sccor(k,l,-i,j)
+            v0ijsccor2=v0ijsccor+si*v1sccor(k,l,i,-j)
+            v0ijsccor3=v0ijsccor+si*v1sccor(k,l,-i,-j)
+            si=-si
+          enddo
+          do k=1,nlor_sccor(i,j)
+            read (isccor,*,end=119,err=119) kk,vlor1sccor(k,i,j),
+     &        vlor2sccor(k,i,j),vlor3sccor(k,i,j)
+            v0ijsccor=v0ijsccor+vlor1sccor(k,i,j)/
+     &(1+vlor3sccor(k,i,j)**2)
           enddo
+          v0sccor(l,i,j)=v0ijsccor
+          v0sccor(l,-i,j)=v0ijsccor1
+          v0sccor(l,i,-j)=v0ijsccor2
+          v0sccor(l,-i,-j)=v0ijsccor3         
         enddo
       enddo
+      enddo
       close (isccor)
+#else
+      read (isccor,*,end=119,err=119) (isccortyp(i),i=1,ntyp)
+c      write (iout,*) 'ntortyp',ntortyp
+      maxinter=3
+cc maxinter is maximum interaction sites
+      do l=1,maxinter
+      do i=1,nsccortyp
+        do j=1,nsccortyp
+          read (isccor,*,end=119,err=119)
+     & nterm_sccor(i,j),nlor_sccor(i,j)
+          v0ijsccor=0.0d0
+          si=-1.0d0
+
+          do k=1,nterm_sccor(i,j)
+            read (isccor,*,end=119,err=119) kk,v1sccor(k,l,i,j)
+     &    ,v2sccor(k,l,i,j)
+            v0ijsccor=v0ijsccor+si*v1sccor(k,l,i,j)
+            si=-si
+          enddo
+          do k=1,nlor_sccor(i,j)
+            read (isccor,*,end=119,err=119) kk,vlor1sccor(k,i,j),
+     &        vlor2sccor(k,i,j),vlor3sccor(k,i,j)
+            v0ijsccor=v0ijsccor+vlor1sccor(k,i,j)/
+     &(1+vlor3sccor(k,i,j)**2)
+          enddo
+          v0sccor(i,j,iblock)=v0ijsccor
+        enddo
+      enddo
+      enddo
+      close (isccor)
+
+#endif      
       if (lprint) then
-       write (iout,'(/a/)') 'Torsional constants of SCCORR:'
-       do i=1,20
-         do j=1,20
+        write (iout,'(/a/)') 'Torsional constants:'
+        do i=1,nsccortyp
+          do j=1,nsccortyp
             write (iout,*) 'ityp',i,' jtyp',j
-            do k=1,nterm_sccor
-             write (iout,'(2(1pe15.5))') v1sccor(k,i,j),v2sccor(k,i,j)
+            write (iout,*) 'Fourier constants'
+            do k=1,nterm_sccor(i,j)
+      write (iout,'(2(1pe15.5))') v1sccor(k,l,i,j),v2sccor(k,l,i,j)
+            enddo
+            write (iout,*) 'Lorenz constants'
+            do k=1,nlor_sccor(i,j)
+              write (iout,'(3(1pe15.5))')
+     &         vlor1sccor(k,i,j),vlor2sccor(k,i,j),vlor3sccor(k,i,j)
             enddo
           enddo
         enddo
       endif
+
 C
 C 9/18/99 (AL) Read coefficients of the Fourier expansion of the local
 C         interaction energy of the Gly, Ala, and Pro prototypes.
@@ -535,7 +907,7 @@ C
         write (iout,*) "Coefficients of the cumulants"
       endif
       read (ifourier,*) nloctyp
-      do i=1,nloctyp
+      do i=0,nloctyp-1
         read (ifourier,*,end=115,err=115)
         read (ifourier,*,end=115,err=115) (b(ii),ii=1,13)
         if (lprint) then
@@ -544,20 +916,31 @@ C
         endif
         B1(1,i)  = b(3)
         B1(2,i)  = b(5)
+        B1(1,-i) = b(3)
+        B1(2,-i) = -b(5)
 c        b1(1,i)=0.0d0
 c        b1(2,i)=0.0d0
         B1tilde(1,i) = b(3)
-        B1tilde(2,i) =-b(5) 
+        B1tilde(2,i) =-b(5)
+        B1tilde(1,-i) =-b(3)
+        B1tilde(2,-i) =b(5)
 c        b1tilde(1,i)=0.0d0
 c        b1tilde(2,i)=0.0d0
         B2(1,i)  = b(2)
         B2(2,i)  = b(4)
+        B2(1,-i)  =b(2)
+        B2(2,-i)  =-b(4)
+
 c        b2(1,i)=0.0d0
 c        b2(2,i)=0.0d0
         CC(1,1,i)= b(7)
         CC(2,2,i)=-b(7)
         CC(2,1,i)= b(9)
         CC(1,2,i)= b(9)
+        CC(1,1,-i)= b(7)
+        CC(2,2,-i)=-b(7)
+        CC(2,1,-i)=-b(9)
+        CC(1,2,-i)=-b(9)
 c        CC(1,1,i)=0.0d0
 c        CC(2,2,i)=0.0d0
 c        CC(2,1,i)=0.0d0
@@ -566,6 +949,11 @@ c        CC(1,2,i)=0.0d0
         Ctilde(1,2,i)=b(9)
         Ctilde(2,1,i)=-b(9)
         Ctilde(2,2,i)=b(7)
+        Ctilde(1,1,-i)=b(7)
+        Ctilde(1,2,-i)=-b(9)
+        Ctilde(2,1,-i)=b(9)
+        Ctilde(2,2,-i)=b(7)
+
 c        Ctilde(1,1,i)=0.0d0
 c        Ctilde(1,2,i)=0.0d0
 c        Ctilde(2,1,i)=0.0d0
@@ -574,6 +962,10 @@ c        Ctilde(2,2,i)=0.0d0
         DD(2,2,i)=-b(6)
         DD(2,1,i)= b(8)
         DD(1,2,i)= b(8)
+        DD(1,1,-i)= b(6)
+        DD(2,2,-i)=-b(6)
+        DD(2,1,-i)=-b(8)
+        DD(1,2,-i)=-b(8)
 c        DD(1,1,i)=0.0d0
 c        DD(2,2,i)=0.0d0
 c        DD(2,1,i)=0.0d0
@@ -582,6 +974,11 @@ c        DD(1,2,i)=0.0d0
         Dtilde(1,2,i)=b(8)
         Dtilde(2,1,i)=-b(8)
         Dtilde(2,2,i)=b(6)
+        Dtilde(1,1,-i)=b(6)
+        Dtilde(1,2,-i)=-b(8)
+        Dtilde(2,1,-i)=b(8)
+        Dtilde(2,2,-i)=b(6)
+
 c        Dtilde(1,1,i)=0.0d0
 c        Dtilde(1,2,i)=0.0d0
 c        Dtilde(2,1,i)=0.0d0
@@ -590,6 +987,11 @@ c        Dtilde(2,2,i)=0.0d0
         EE(2,2,i)=-b(10)+b(11)
         EE(2,1,i)= b(12)-b(13)
         EE(1,2,i)= b(12)+b(13)
+        EE(1,1,-i)= b(10)+b(11)
+        EE(2,2,-i)=-b(10)+b(11)
+        EE(2,1,-i)=-b(12)+b(13)
+        EE(1,2,-i)=-b(12)-b(13)
+
 c        ee(1,1,i)=1.0d0
 c        ee(2,2,i)=1.0d0
 c        ee(2,1,i)=0.0d0
@@ -617,6 +1019,7 @@ c        ee(2,1,i)=ee(1,2,i)
         enddo
       enddo
       endif
+
 C 
 C Read electrostatic-interaction parameters
 C
@@ -638,8 +1041,10 @@ C
         bpp (i,j)=-2.0D0*epp(i,j)*rri
         ael6(i,j)=elpp6(i,j)*4.2D0**6
         ael3(i,j)=elpp3(i,j)*4.2D0**3
+c        lprint=.true.
         if (lprint) write(iout,'(2i3,4(1pe15.4))')i,j,app(i,j),bpp(i,j),
      &                    ael6(i,j),ael3(i,j)
+c        lprint=.false.
         enddo
       enddo
 C
@@ -685,9 +1090,13 @@ C----------------------- LJK potential --------------------------------
       endif
       goto 50
 C---------------------- GB or BP potential -----------------------------
-   30 read (isidep,*,end=116,err=116)((eps(i,j),j=i,ntyp),i=1,ntyp),
-     &  (sigma0(i),i=1,ntyp),(sigii(i),i=1,ntyp),(chip(i),i=1,ntyp),
-     &  (alp(i),i=1,ntyp)
+   30 do i=1,ntyp
+       read (isidep,*,end=116,err=116)(eps(i,j),j=i,ntyp)
+      enddo
+      read (isidep,*,end=116,err=116)(sigma0(i),i=1,ntyp)
+      read (isidep,*,end=116,err=116)(sigii(i),i=1,ntyp)
+      read (isidep,*,end=116,err=116)(chip(i),i=1,ntyp)
+      read (isidep,*,end=116,err=116)(alp(i),i=1,ntyp)
 C For the GB potential convert sigma'**2 into chi'
       if (ipot.eq.4) then
        do i=1,ntyp
@@ -799,7 +1208,7 @@ c           augm(i,j)=0.5D0**(2*expon)*aa(i,j)
 C
 C Define the SC-p interaction constants (hard-coded; old style)
 C
-      do i=1,20
+      do i=1,ntyp
 C "Soft" SC-p repulsion (causes helices to be too flat, but facilitates
 C helix formation)
 c       aad(i,1)=0.3D0*4.0D0**12
@@ -834,14 +1243,15 @@ C
         bad(i,1)=-2*eps_scp(i,1)*rscp(i,1)**6
         bad(i,2)=-2*eps_scp(i,2)*rscp(i,2)**6
       enddo
-
+c      lprint=.true.
       if (lprint) then
         write (iout,*) "Parameters of SC-p interactions:"
-        do i=1,20
+        do i=1,ntyp
           write (iout,'(4f8.3,4e12.4)') eps_scp(i,1),rscp(i,1),
      &     eps_scp(i,2),rscp(i,2),aad(i,1),bad(i,1),aad(i,2),bad(i,2)
         enddo
       endif
+c      lprint=.false.
 #endif
 C
 C Define the constants of the disulfide bridge

diff --git a/source/unres/src_MD-M/readpdb.F b/source/unres/src_MD-M/readpdb.F
index 8b6f331..f2daadd 100644 (file)
--- a/source/unres/src_MD-M/readpdb.F
+++ b/source/unres/src_MD-M/readpdb.F
@@ -47,7 +47,7 @@ crc----------------------------------------
         else if (card(:3).eq.'TER') then
 C End current chain
           ires_old=ires+1 
-          itype(ires_old)=21
+          itype(ires_old)=ntyp1
           ibeg=2
 c          write (iout,*) "Chain ended",ires,ishift,ires_old
           if (unres_pdb) then
@@ -80,7 +80,7 @@ c            write (iout,'(a80)') card
               ishift=ires-1
               if (res.ne.'GLY' .and. res.ne. 'ACE') then
                 ishift=ishift-1
-                itype(1)=21
+                itype(1)=ntyp1
               endif
 c              write (iout,*) "ires",ires," ibeg",ibeg," ishift",ishift
               ibeg=0          
@@ -93,7 +93,7 @@ c              write (iout,*) "New chain started",ires,ishift
             ires=ires-ishift
 c            write (2,*) "ires",ires," ishift",ishift
             if (res.eq.'ACE') then
-              ity=10
+              itype(ires)=10
             else
               itype(ires)=rescode(ires,res,0)
             endif
@@ -119,7 +119,7 @@ C system
       nres=ires
       do i=2,nres-1
 c        write (iout,*) i,itype(i)
-        if (itype(i).eq.21) then
+        if (itype(i).eq.ntyp1) then
 c          write (iout,*) "dummy",i,itype(i)
           do j=1,3
             c(j,i)=((c(j,i-1)+c(j,i+1))/2+2*c(j,i-1)-c(j,i-2))/2
@@ -140,7 +140,7 @@ C Calculate the CM of the last side chain.
       nstart_sup=1
       if (itype(nres).ne.10) then
         nres=nres+1
-        itype(nres)=21
+        itype(nres)=ntyp1
         if (unres_pdb) then
 C 2/15/2013 by Adam: corrected insertion of the last dummy residue
           call refsys(nres-3,nres-2,nres-1,e1,e2,e3,fail)
@@ -169,7 +169,7 @@ C 2/15/2013 by Adam: corrected insertion of the last dummy residue
         c(j,nres+1)=c(j,1)
         c(j,2*nres)=c(j,nres)
       enddo
-      if (itype(1).eq.21) then
+      if (itype(1).eq.ntyp1) then
         nsup=nsup-1
         nstart_sup=2
         if (unres_pdb) then
@@ -229,7 +229,7 @@ C Splits to single chain if occurs
       lll=lll+1
 cc      write (iout,*) "spraw lancuchy",(c(j,i),j=1,3)
       if (i.gt.1) then
-      if ((itype(i-1).eq.21)) then
+      if ((itype(i-1).eq.ntyp1).and.(i.gt.2)) then
       chain_length=lll-1
       kkk=kkk+1
 c       write (iout,*) "spraw lancuchy",(c(j,i),j=1,3)
@@ -245,6 +245,8 @@ c       write (iout,*) "spraw lancuchy",(c(j,i),j=1,3)
           endif
          enddo
       enddo
+      write (iout,*) chain_length
+      if (chain_length.eq.0) chain_length=nres
       do j=1,3
       chain_rep(j,chain_length,symetr)=chain_rep(j,chain_length,1)
       chain_rep(j,chain_length+nres,symetr)
@@ -364,7 +366,7 @@ c---------------------------------------------------------------------------
 #endif
       do i=1,nres-1
         iti=itype(i)
-        if (iti.ne.21 .and. itype(i+1).ne.21 .and. 
+        if (iti.ne.ntyp1 .and. itype(i+1).ne.ntyp1 .and. 
      &      (dist(i,i+1).lt.2.0D0 .or. dist(i,i+1).gt.5.0D0)) then
           write (iout,'(a,i4)') 'Bad Cartesians for residue',i
 ctest          stop
@@ -447,7 +449,7 @@ c-------------------------------------------------------------------------------
         enddo
       enddo
       do i=2,nres-1
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
+        if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
           do j=1,3
             dc_norm(j,i+nres)=vbld_inv(i+nres)*(c(j,i+nres)-c(j,i))
           enddo
@@ -467,7 +469,7 @@ c-------------------------------------------------------------------------------
         sinfac2=0.5d0/(1.0d0-costtab(i+1))
         sinfac=dsqrt(sinfac2)
         it=itype(i)
-        if (it.ne.10 .and. itype(i).ne.21) then
+        if (it.ne.10 .and. itype(i).ne.ntyp1) then
 c
 C  Compute the axes of tghe local cartesian coordinates system; store in
 c   x_prime, y_prime and z_prime 
@@ -546,8 +548,8 @@ c---------------------------------------------------------------------------
       do i=1,nres-1
        vbld(i+1)=vbl
        vbld_inv(i+1)=1.0d0/vbld(i+1)
-       vbld(i+1+nres)=dsc(itype(i+1))
-       vbld_inv(i+1+nres)=dsc_inv(itype(i+1))
+       vbld(i+1+nres)=dsc(iabs(itype(i+1)))
+       vbld_inv(i+1+nres)=dsc_inv(iabs(itype(i+1)))
 c       print *,vbld(i+1),vbld(i+1+nres)
       enddo
       return

diff --git a/source/unres/src_MD-M/readrtns_CSA.F b/source/unres/src_MD-M/readrtns_CSA.F
index 68ae6f4..265b705 100644 (file)
--- a/source/unres/src_MD-M/readrtns_CSA.F
+++ b/source/unres/src_MD-M/readrtns_CSA.F
@@ -638,7 +638,7 @@ C 12/1/95 Added weight for the multi-body term WCORR
      &  'General scaling factor of SC-p interactions:',scalscp
       endif
       r0_corr=cutoff_corr-delt_corr
-      do i=1,20
+      do i=1,ntyp
         aad(i,1)=scalscp*aad(i,1)
         aad(i,2)=scalscp*aad(i,2)
         bad(i,1)=scalscp*bad(i,1)
@@ -717,7 +717,7 @@ c        print *,'Finished reading pdb data'
          maxsi=1000
          do i=2,nres-1
           iti=itype(i)
-          if (iti.ne.10 .and. itype(i).ne.21) then
+          if (iti.ne.10 .and. itype(i).ne.ntyp1) then
             nsi=0
             fail=.true.
             do while (fail.and.nsi.le.maxsi)
@@ -749,8 +749,8 @@ C Assign initial virtual bond lengths
           vbld_inv(i)=vblinv
         enddo
         do i=2,nres-1
-          vbld(i+nres)=dsc(itype(i))
-          vbld_inv(i+nres)=dsc_inv(itype(i))
+          vbld(i+nres)=dsc(iabs(itype(i)))
+          vbld_inv(i+nres)=dsc_inv(iabs(itype(i)))
 c          write (iout,*) "i",i," itype",itype(i),
 c     &      " dsc",dsc(itype(i))," vbld",vbld(i),vbld(i+nres)
         enddo
@@ -759,15 +759,15 @@ c      print *,nres
 c      print '(20i4)',(itype(i),i=1,nres)
       do i=1,nres
 #ifdef PROCOR
-        if (itype(i).eq.21 .or. itype(i+1).eq.21) then
+        if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) then
 #else
-        if (itype(i).eq.21) then
+        if (itype(i).eq.ntyp1) then
 #endif
           itel(i)=0
 #ifdef PROCOR
-        else if (itype(i+1).ne.20) then
+        else if (iabs(itype(i+1)).ne.20) then
 #else
-        else if (itype(i).ne.20) then
+        else if (iabs(itype(i)).ne.20) then
 #endif
          itel(i)=1
         else
@@ -824,8 +824,8 @@ C 8/13/98 Set limits to generating the dihedral angles
 #endif
       nct=nres
 cd      print *,'NNT=',NNT,' NCT=',NCT
-      if (itype(1).eq.21) nnt=2
-      if (itype(nres).eq.21) nct=nct-1
+      if (itype(1).eq.ntyp1) nnt=2
+      if (itype(nres).eq.ntyp1) nct=nct-1
       if (pdbref) then
         if(me.eq.king.or..not.out1file)
      &   write (iout,'(a,i3)') 'nsup=',nsup
@@ -942,7 +942,7 @@ C initial geometry.
               enddo
             enddo
             do i=nnt,nct
-              if (itype(i).ne.10 .and. itype(i).ne.21) then
+              if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
                 do j=1,3
                   dc(j,i+nres)=c(j,i+nres)-c(j,i) 
                   dc_norm(j,i+nres)=dc_norm(j,i+nres)*vbld_inv(i+nres)
@@ -974,6 +974,7 @@ C initial geometry.
          enddo
          do i=2,nres-1
           omeg(i)=-120d0*deg2rad
+          if (itype(i).le.0) omeg(i)=-omeg(i)
          enddo
         else
           if(me.eq.king.or..not.out1file)
@@ -1211,7 +1212,7 @@ c
         enddo
       enddo
       do i=nnt,nct
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
+        if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
           do j=1,3
             dc(j,i+nres)=c(j,i+nres)-c(j,i)
             dc_norm(j,i+nres)=dc(j,i+nres)*vbld_inv(i+nres)
@@ -1291,7 +1292,7 @@ C Set up variable list.
       nvar=ntheta+nphi
       nside=0
       do i=2,nres-1
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
+        if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
          nside=nside+1
           ialph(i,1)=nvar+nside
          ialph(nside,2)=i
@@ -1915,12 +1916,22 @@ C Get parameter filenames and open the parameter files.
       open (itordp,file=tordname,status='old',readonly)
       call getenv_loc('SCCORPAR',sccorname)
       open (isccor,file=sccorname,status='old',readonly)
+#ifndef CRYST_THETA
+      call getenv_loc('THETPARPDB',thetname_pdb)
+      print *,"thetname_pdb ",thetname_pdb
+      open (ithep_pdb,file=thetname_pdb,status='old',action='read')
+      print *,ithep_pdb," opened"
+#endif
       call getenv_loc('FOURIER',fouriername)
       open (ifourier,file=fouriername,status='old',readonly)
       call getenv_loc('ELEPAR',elename)
       open (ielep,file=elename,status='old',readonly)
       call getenv_loc('SIDEPAR',sidename)
       open (isidep,file=sidename,status='old',readonly)
+#ifndef CRYST_SC
+      call getenv_loc('ROTPARPDB',rotname_pdb)
+      open (irotam_pdb,file=rotname_pdb,status='old',action='read')
+#endif
 #endif
 #ifndef OLDSCP
 C
@@ -2082,6 +2093,8 @@ C Write file names
      &  thetname(:ilen(thetname))
       write (iout,*) "Rotamer parameter file          : ",
      &  rotname(:ilen(rotname))
+      write (iout,*) "Thetpdb parameter file          : ",
+     &  thetname_pdb(:ilen(thetname_pdb))
       write (iout,*) "Threading database              : ",
      &  patname(:ilen(patname))
       if (lentmp.ne.0) 

diff --git a/source/unres/src_MD-M/rescode.f b/source/unres/src_MD-M/rescode.f
index 2973ef9..bc79489 100644 (file)
--- a/source/unres/src_MD-M/rescode.f
+++ b/source/unres/src_MD-M/rescode.f
@@ -7,7 +7,7 @@
 
       if (itype.eq.0) then
 
-      do i=1,ntyp1
+      do i=-ntyp1,ntyp1
         if (ucase(nam).eq.restyp(i)) then
           rescode=i
           return
@@ -16,7 +16,7 @@
 
       else
 
-      do i=1,ntyp1
+      do i=-ntyp1,ntyp1
         if (nam(1:1).eq.onelet(i)) then
           rescode=i
           return  

diff --git a/source/unres/src_MD-M/sc_move.F b/source/unres/src_MD-M/sc_move.F
index a7a4f64..2082e98 100644 (file)
--- a/source/unres/src_MD-M/sc_move.F
+++ b/source/unres/src_MD-M/sc_move.F
@@ -211,7 +211,7 @@ c     Define what is meant by "neighbouring side-chain"
 
 c     Don't do glycine or ends
       i=itype(res_pick)
-      if (i.eq.10 .or. i.eq.21) return
+      if (i.eq.10 .or. i.eq.ntyp1) return
 
 c     Freeze everything (later will relax only selected side-chains)
       mask_r=.true.
@@ -253,7 +253,7 @@ cd      print *,'new       ',(energy(k),k=0,n_ene)
       n_try=0
       do while (n_try.lt.n_maxtry .and. orig_e-cur_e.lt.e_drop)
 c     Move the selected residue (don't worry if it fails)
-        call gen_side(itype(res_pick),theta(res_pick+1),
+        call gen_side(iabs(itype(res_pick)),theta(res_pick+1),
      +       alph(res_pick),omeg(res_pick),fail)
 
 c     Minimize the side-chains starting from the new arrangement
@@ -717,8 +717,8 @@ c     if (icall.eq.0) lprn=.true.
       do i=iatsc_s,iatsc_e
 
 
-        itypi=itype(i)
-        itypi1=itype(i+1)
+        itypi=iabs(itype(i))
+        itypi1=iabs(itype(i+1))
         xi=c(1,nres+i)
         yi=c(2,nres+i)
         zi=c(3,nres+i)
@@ -733,7 +733,7 @@ C
           do j=istart(i,iint),iend(i,iint)
           IF (mask_side(j).eq.1.or.mask_side(i).eq.1) THEN
             ind=ind+1
-            itypj=itype(j)
+            itypj=iabs(itype(j))
             dscj_inv=dsc_inv(itypj)
             sig0ij=sigma(itypi,itypj)
             chi1=chi(itypi,itypj)

diff --git a/source/unres/src_MD-M/stochfric.F b/source/unres/src_MD-M/stochfric.F
index 99a7502..bc12f3e 100644 (file)
--- a/source/unres/src_MD-M/stochfric.F
+++ b/source/unres/src_MD-M/stochfric.F
@@ -39,7 +39,7 @@
         ind=ind+3
       enddo
       do i=nnt,nct
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
+        if (itype(i).ne.10) then
           do j=1,3
             d_t_work(ind+j)=d_t(j,i+nres)
           enddo
@@ -68,7 +68,7 @@
         ind=ind+3
       enddo
       do i=nnt,nct
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
+        if (itype(i).ne.10) then
           do j=1,3
             friction(j,i+nres)=fric_work(ind+j)
           enddo
@@ -185,7 +185,11 @@ c-----------------------------------------------------
       enddo
       x=0.0d0  
 
+#ifdef MPI
       time00=MPI_Wtime()
+#else
+      time00=tcpu()
+#endif
 c Compute the stochastic forces acting on bodies. Store in force.
       do i=nnt,nct-1
         sig=stdforcp(i)
@@ -203,7 +207,11 @@ c Compute the stochastic forces acting on bodies. Store in force.
           force(j,i+nres)=anorm_distr(x,sig2,lowb2,highb2)
         enddo
       enddo
+#ifdef MPI
       time_fsample=time_fsample+MPI_Wtime()-time00
+#else
+      time_fsample=time_fsample+tcpu()-time00
+#endif
 c Compute the stochastic forces acting on virtual-bond vectors.
       do j=1,3
         ff(j)=0.0d0
@@ -215,7 +223,7 @@ c Compute the stochastic forces acting on virtual-bond vectors.
         do j=1,3
           ff(j)=ff(j)+force(j,i)
         enddo
-        if (itype(i+1).ne.21) then
+        if (itype(i+1).ne.ntyp1) then
           do j=1,3
             stochforc(j,i)=stochforc(j,i)+force(j,i+nres+1)
             ff(j)=ff(j)+force(j,i+nres+1)
@@ -226,7 +234,7 @@ c Compute the stochastic forces acting on virtual-bond vectors.
         stochforc(j,0)=ff(j)+force(j,nnt+nres)
       enddo
       do i=nnt,nct
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
+        if (itype(i).ne.10) then
           do j=1,3
             stochforc(j,i+nres)=force(j,i+nres)
           enddo
@@ -244,7 +252,7 @@ c Compute the stochastic forces acting on virtual-bond vectors.
         ind=ind+3
       enddo
       do i=nnt,nct
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
+        if (itype(i).ne.10) then
           do j=1,3
             stochforcvec(ind+j)=stochforc(j,i+nres)
           enddo
@@ -309,7 +317,9 @@ c Compute the stochastic forces acting on virtual-bond vectors.
 c------------------------------------------------------------------
       subroutine setup_fricmat
       implicit real*8 (a-h,o-z)
+#ifdef MPI
       include 'mpif.h'
+#endif
       include 'DIMENSIONS'
       include 'COMMON.VAR'
       include 'COMMON.CHAIN'
@@ -360,7 +370,7 @@ c  Load the friction coefficients corresponding to side chains
         ind=ind+1
         ii = ind+m
         iti=itype(i)
-        gamvec(ii)=gamsc(iti)
+        gamvec(ii)=gamsc(iabs(iti))
       enddo
       if (surfarea) call sdarea(gamvec)
 c      if (lprn) then
@@ -478,22 +488,39 @@ c      enddo
       if (nfgtasks.gt.1) then
         if (fg_rank.eq.0) then
 c The matching BROADCAST for fg processors is called in ERGASTULUM
+#ifdef MPI
           time00=MPI_Wtime()
+#else
+          time00=tcpu()
+#endif
           call MPI_Bcast(10,1,MPI_INTEGER,king,FG_COMM,IERROR)
+#ifdef MPI
           time_Bcast=time_Bcast+MPI_Wtime()-time00
+#else
+          time_Bcast=time_Bcast+tcpu()-time00
+#endif
 c          print *,"Processor",myrank,
 c     &       " BROADCAST iorder in SETUP_FRICMAT"
         endif
 c      licznik=licznik+1
 c        write (iout,*) "setup_fricmat licznik",licznik
+#ifdef MPI
         time00=MPI_Wtime()
+#else
+        time00=tcpu()
+#endif
 c Scatter the friction matrix
         call MPI_Scatterv(fricmat(1,1),nginv_counts(0),
      &    nginv_start(0),MPI_DOUBLE_PRECISION,fcopy(1,1),
      &    myginv_ng_count,MPI_DOUBLE_PRECISION,king,FG_COMM,IERROR)
-        time_scatter=time_scatter+MPI_Wtime()-time00
 #ifdef TIMING
+#ifdef MPI
+        time_scatter=time_scatter+MPI_Wtime()-time00
         time_scatter_fmat=time_scatter_fmat+MPI_Wtime()-time00
+#else
+        time_scatter=time_scatter+tcpu()-time00
+        time_scatter_fmat=time_scatter_fmat+tcpu()-time00
+#endif
 #endif
         do i=1,dimen
           do j=1,2*my_ng_count
@@ -532,7 +559,7 @@ c
       include 'COMMON.NAMES'
       double precision radius(maxres2),gamvec(maxres2)
       parameter (twosix=1.122462048309372981d0)
-      logical lprn /.true./
+      logical lprn /.false./
 c
 c     determine new friction coefficients every few SD steps
 c

diff --git a/source/unres/src_MD-M/thread.F b/source/unres/src_MD-M/thread.F
index 9f169a0..f713744 100644 (file)
--- a/source/unres/src_MD-M/thread.F
+++ b/source/unres/src_MD-M/thread.F
@@ -146,14 +146,14 @@ cd      call fitsq(rms,c(1,nnt),cref(1,nnt),nct-nnt+1,przes,obr,
 cd             non_conv) 
 cd      write (iout,'(a,f10.5)') 
 cd   &  'Initial RMS deviation from reference structure:',rms
-        if (itype(nres).eq.21) then
+        if (itype(nres).eq.ntyp1) then
           do j=1,3
             dcj=c(j,nres-2)-c(j,nres-3)
             c(j,nres)=c(j,nres-1)+dcj
             c(j,2*nres)=c(j,nres)
           enddo
         endif
-        if (itype(1).eq.21) then
+        if (itype(1).eq.ntyp1) then
           do j=1,3
             dcj=c(j,4)-c(j,3)
             c(j,1)=c(j,2)-dcj

diff --git a/source/unres/src_MD/CMakeLists.txt b/source/unres/src_MD/CMakeLists.txt
index 7dc7135..e1694d9 100644 (file)
--- a/source/unres/src_MD/CMakeLists.txt
+++ b/source/unres/src_MD/CMakeLists.txt
@@ -182,14 +182,14 @@ set_property(SOURCE ${UNRES_MD_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} )
 #=========================================
 if(UNRES_MD_FF STREQUAL "GAB" )
   # set preprocesor flags   
-  set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
+  set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
 
 #=========================================
 #  Settings for E0LL2Y force field
 #=========================================
 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
   # set preprocesor flags   
-  set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0" )
+  set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DSCCORPDB" )
 endif(UNRES_MD_FF STREQUAL "GAB")
 
 #=========================================

diff --git a/source/unres/src_MD/COMMON.LOCAL b/source/unres/src_MD/COMMON.LOCAL
index a3f68dc..9f0627b 100644 (file)
--- a/source/unres/src_MD/COMMON.LOCAL
+++ b/source/unres/src_MD/COMMON.LOCAL
@@ -2,26 +2,34 @@
      &  sigc0,dsc,dsc_inv,bsc,censc,gaussc,dsc0
       integer nlob
 C Parameters of the virtual-bond-angle probability distribution
-      common /thetas/ a0thet(ntyp),athet(2,ntyp),bthet(2,ntyp),
-     &  polthet(0:3,ntyp),gthet(3,ntyp),theta0(ntyp),sig0(ntyp),
-     &  sigc0(ntyp)
+      common /thetas/ a0thet(-ntyp:ntyp),athet(2,-ntyp:ntyp,-1:1,-1:1),
+     &  bthet(2,-ntyp:ntyp,-1:1,-1:1),polthet(0:3,-ntyp:ntyp),
+     & gthet(3,-ntyp:ntyp),theta0(-ntyp:ntyp),sig0(-ntyp:ntyp),
+     &  sigc0(-ntyp:ntyp)
 C Parameters of the side-chain probability distribution
       common /sclocal/ dsc(ntyp1),dsc_inv(ntyp1),bsc(maxlob,ntyp),
-     &  censc(3,maxlob,ntyp),gaussc(3,3,maxlob,ntyp),dsc0(ntyp1),
+     &  censc(3,maxlob,-ntyp:ntyp),gaussc(3,3,maxlob,-ntyp:ntyp),
+     & dsc0(ntyp1),
      &    nlob(ntyp1)
 C Parameters of ab initio-derived potential of virtual-bond-angle bending
       integer nthetyp,ntheterm,ntheterm2,ntheterm3,nsingle,ndouble,
-     & ithetyp(ntyp1),nntheterm
-      double precision aa0thet(maxthetyp1,maxthetyp1,maxthetyp1),
-     & aathet(maxtheterm,maxthetyp1,maxthetyp1,maxthetyp1),
-     & bbthet(maxsingle,maxtheterm2,maxthetyp1,maxthetyp1,maxthetyp1),
-     & ccthet(maxsingle,maxtheterm2,maxthetyp1,maxthetyp1,maxthetyp1),
-     & ddthet(maxsingle,maxtheterm2,maxthetyp1,maxthetyp1,maxthetyp1),
-     & eethet(maxsingle,maxtheterm2,maxthetyp1,maxthetyp1,maxthetyp1),
-     & ffthet(maxdouble,maxdouble,maxtheterm3,maxthetyp1,maxthetyp1,
-     &  maxthetyp1),
-     & ggthet(maxdouble,maxdouble,maxtheterm3,maxthetyp1,maxthetyp1,
-     &  maxthetyp1)
+     & ithetyp(-ntyp1:ntyp1),nntheterm
+      double precision aa0thet(-maxthetyp1:maxthetyp1,
+     &-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2),
+     & aathet(maxtheterm,-maxthetyp1:maxthetyp1,
+     &-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2),
+     & bbthet(maxsingle,maxtheterm2,-maxthetyp1:maxthetyp1,
+     &-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2),
+     & ccthet(maxsingle,maxtheterm2,-maxthetyp1:maxthetyp1,
+     &-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2),
+     & ddthet(maxsingle,maxtheterm2,-maxthetyp1:maxthetyp1,
+     &-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2),
+     & eethet(maxsingle,maxtheterm2,-maxthetyp1:maxthetyp1,
+     &-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2),
+     & ffthet(maxdouble,maxdouble,maxtheterm3,-maxthetyp1:maxthetyp1,
+     &-maxthetyp1:maxthetyp1, -maxthetyp1:maxthetyp1,2),
+     & ggthet(maxdouble,maxdouble,maxtheterm3,-maxthetyp1:maxthetyp1,
+     &-maxthetyp1:maxthetyp1,  -maxthetyp1:maxthetyp1,2)
       common /theta_abinitio/aa0thet,aathet,bbthet,ccthet,ddthet,eethet,
      &  ffthet,
      &  ggthet,ithetyp,nthetyp,ntheterm,ntheterm2,ntheterm3,nsingle,
@@ -29,11 +37,10 @@ C Parameters of ab initio-derived potential of virtual-bond-angle bending
 C Virtual-bond lenghts
       double precision vbl,vblinv,vblinv2,vbl_cis,vbl0,vbld_inv
       integer loc_start,loc_end,ithet_start,ithet_end,iphi_start,
-     & iphi_end,iphid_start,iphid_end,itau_start,itau_end,ibond_start,
-     & ibond_end,
+     & iphi_end,iphid_start,iphid_end,ibond_start,ibond_end,
      & ibondp_start,ibondp_end,ivec_start,ivec_end,iset_start,iset_end,
      & iturn3_start,iturn3_end,iturn4_start,iturn4_end,iint_start,
-     & iint_end,iphi1_start,iphi1_end,
+     & iint_end,iphi1_start,iphi1_end,itau_start,itau_end,
      & ibond_displ(0:max_fg_procs-1),ibond_count(0:max_fg_procs-1),
      & ithet_displ(0:max_fg_procs-1),ithet_count(0:max_fg_procs-1),
      & iphi_displ(0:max_fg_procs-1),iphi_count(0:max_fg_procs-1),
@@ -43,12 +50,11 @@ C Virtual-bond lenghts
      & iint_count(0:max_fg_procs-1),iint_displ(0:max_fg_procs-1)
       common /peptbond/ vbl,vblinv,vblinv2,vbl_cis,vbl0
       common /indices/ loc_start,loc_end,ithet_start,ithet_end,
-     & iphi_start,iphi_end,iphid_start,iphid_end,itau_start,itau_end,
-     & ibond_start,ibond_end,
+     & iphi_start,iphi_end,iphid_start,iphid_end,ibond_start,ibond_end,
      & ibondp_start,ibondp_end,ivec_start,ivec_end,iset_start,iset_end,
      & iturn3_start,iturn3_end,iturn4_start,iturn4_end,iint_start,
      & iint_end,iphi1_start,iphi1_end,iint_count,iint_displ,ivec_displ,
-     & ivec_count,iset_displ,
+     & ivec_count,iset_displ,itau_start,itau_end,
      & iset_count,ibond_displ,ibond_count,ithet_displ,ithet_count,
      & iphi_displ,iphi_count,iphi1_displ,iphi1_count
 C Inverses of the actual virtual bond lengths

diff --git a/source/unres/src_MD/COMMON.SCCOR b/source/unres/src_MD/COMMON.SCCOR
index 395e4e2..1922d2b 100644 (file)
--- a/source/unres/src_MD/COMMON.SCCOR
+++ b/source/unres/src_MD/COMMON.SCCOR
@@ -4,8 +4,12 @@ cc Parameters of the SCCOR term
      &                 dcostau,dsintau,dtauangle,dcosomicron,
      &                 domicron
       integer nterm_sccor,isccortyp,nsccortyp,nlor_sccor
-      common/sccor/v1sccor(maxterm_sccor,3,20,20),
-     &    v2sccor(maxterm_sccor,3,20,20),
+      common/sccor/v1sccor(maxterm_sccor,3,-ntyp:ntyp,-ntyp:ntyp),
+     &    v2sccor(maxterm_sccor,3,-ntyp:ntyp,-ntyp:ntyp),
+     &    v0sccor(maxterm_sccor,-ntyp:ntyp,-ntyp:ntyp),
+     &    nterm_sccor(-ntyp:ntyp,-ntyp:ntyp),isccortyp(-ntyp:ntyp),
+     &    nsccortyp,
+     &    nlor_sccor(-ntyp:ntyp,-ntyp:ntyp),
      &    vlor1sccor(maxterm_sccor,20,20),
      &    vlor2sccor(maxterm_sccor,20,20),
      &    vlor3sccor(maxterm_sccor,20,20),gloc_sc(3,0:maxres2,10),

diff --git a/source/unres/src_MD/Makefile b/source/unres/src_MD/Makefile
deleted file mode 120000 (symlink)
index 8453cddeb7b08caf0a886e4bb11a3abc3a14980c..0000000000000000000000000000000000000000
--- a/source/unres/src_MD/Makefile
+++ /dev/null
@@ -1 +0,0 @@
-Makefile_MPICH_ifort
\ No newline at end of file

diff --git a/source/unres/src_MD/Makefile b/source/unres/src_MD/Makefile
new file mode 100644 (file)
index 0000000000000000000000000000000000000000..e144e8beabc6ad7ae4953bc410f98604f7006930
--- /dev/null
+++ b/source/unres/src_MD/Makefile
@@ -0,0 +1,124 @@
+INSTALL_DIR = /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh
+
+
+FC= ifort
+
+OPT =  -g -ip -w -CB 
+
+FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include 
+FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)/include 
+FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include  
+FFLAGSE = -c -w -O3 -CB -ipo -ipo_obj  -opt_report -I$(INSTALL_DIR)/include
+
+
+LIBS = -L$(INSTALL_DIR)/lib -lmpich ../../lib/xdrf/libxdrf.a
+
+ARCH = LINUX
+PP = /lib/cpp -P
+
+
+all: unres
+
+.SUFFIXES: .F
+.F.o:
+       ${FC} ${FFLAGS} ${CPPFLAGS} $*.F
+
+
+object = unres.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.o \
+        matmult.o readrtns.o parmread.o gen_rand_conf.o printmat.o map.o \
+        pinorm.o randgens.o rescode.o intcor.o timing.o misc.o intlocal.o \
+        cartder.o checkder_p.o econstr_local.o energy_p_new_barrier.o \
+       energy_p_new-sep_barrier.o gradient_p.o minimize_p.o sumsld.o \
+        cored.o rmdd.o geomout.o readpdb.o regularize.o thread.o fitsq.o mcm.o \
+        mc.o bond_move.o refsys.o check_sc_distr.o check_bond.o contact.o djacob.o \
+        eigen.o blas.o add.o entmcm.o minim_mcmf.o \
+        MP.o compare_s1.o prng.o \
+        banach.o rmsd.o elecont.o dihed_cons.o \
+        sc_move.o local_move.o \
+        intcartderiv.o lagrangian_lesyng.o\
+       stochfric.o kinetic_lesyng.o MD_A-MTS.o moments.o int_to_cart.o \
+        surfatom.o sort.o muca_md.o MREMD.o rattle.o gauss.o energy_split-sep.o \
+        q_measure.o gnmr1.o test.o
+
+GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES -DISNAN -DMP -DMPI \
+       -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC\
+        -DSCCORPDB
+GAB: BIN = ../../../bin/unres/MD/unres_ifort_MPICH_GAB_czyt.exe
+GAB: ${object} xdrf/libxdrf.a
+       cc -o compinfo compinfo.c
+       ./compinfo | true
+       ${FC} ${FFLAGS} cinfo.f
+       ${FC} ${OPT} ${object} cinfo.o ${LIBS}  -o ${BIN}
+
+E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES -DISNAN -DMP -DMPI \
+       -DSPLITELE -DLANG0
+E0LL2Y: BIN = ../../../bin/unres/MD/unres_ifort_MPICH_E0LL2Y.exe
+E0LL2Y: ${object} xdrf/libxdrf.a
+       cc -o compinfo compinfo.c
+       ./compinfo | true
+       ${FC} ${FFLAGS} cinfo.f
+       ${FC} ${OPT} ${object} cinfo.o ${LIBS}  -o ${BIN}
+
+xdrf/libxdrf.a:
+       cd ../../lib/xdrf && make
+
+
+clean:
+       /bin/rm -f *.o && /bin/rm -f compinfo && cd xdrf && make clean
+
+test.o: test.F
+       ${FC} ${FFLAGS} ${CPPFLAGS} test.F
+
+chainbuild.o: chainbuild.F
+       ${FC} ${FFLAGS} ${CPPFLAGS} chainbuild.F
+
+matmult.o: matmult.f
+       ${FC} ${FFLAGS} ${CPPFLAGS} matmult.f
+
+parmread.o : parmread.F
+       ${FC} ${FFLAGS} ${CPPFLAGS} parmread.F
+
+intcor.o : intcor.f
+       ${FC} ${FFLAGS} ${CPPFLAGS} intcor.f
+
+cartder.o : cartder.F
+       ${FC} ${FFLAGS} ${CPPFLAGS} cartder.F
+
+readpdb.o : readpdb.F
+       ${FC} ${FFLAGS2} ${CPPFLAGS} readpdb.F
+
+sumsld.o : sumsld.f
+       ${FC} ${FFLAGS} ${CPPFLAGS} sumsld.f
+        
+cored.o : cored.f
+       ${FC} ${FFLAGS1} ${CPPFLAGS} cored.f
+ 
+rmdd.o : rmdd.f
+       ${FC} ${FFLAGS} ${CPPFLAGS} rmdd.f
+
+energy_p_new_barrier.o : energy_p_new_barrier.F
+       ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new_barrier.F
+
+gradient_p.o : gradient_p.F
+       ${FC} ${FFLAGSE} ${CPPFLAGS} gradient_p.F
+
+energy_p_new-sep_barrier.o : energy_p_new-sep_barrier.F
+       ${FC} ${FFLAGSE} ${CPPFLAGS} energy_p_new-sep_barrier.F
+
+lagrangian_lesyng.o : lagrangian_lesyng.F
+       ${FC} ${FFLAGSE} ${CPPFLAGS} lagrangian_lesyng.F
+
+MD_A-MTS.o : MD_A-MTS.F
+       ${FC} ${FFLAGSE} ${CPPFLAGS} MD_A-MTS.F
+
+blas.o : blas.f
+       ${FC} ${FFLAGS1} blas.f
+
+add.o : add.f
+       ${FC} ${FFLAGS1} add.f
+
+eigen.o : eigen.f
+       ${FC} ${FFLAGS2} eigen.f
+
+proc_proc.o: proc_proc.c
+       ${CC} ${CFLAGS} proc_proc.c

diff --git a/source/unres/src_MD/energy_p_new_barrier.F b/source/unres/src_MD/energy_p_new_barrier.F
index a2eb0f9..74bd3ae 100644 (file)
--- a/source/unres/src_MD/energy_p_new_barrier.F
+++ b/source/unres/src_MD/energy_p_new_barrier.F
@@ -1449,7 +1449,7 @@ C
         do iint=1,nint_gr(i)
           do j=istart(i,iint),iend(i,iint)
             ind=ind+1
-            itypj=itype(j)
+            itypj=iabs(itype(j))
 c            dscj_inv=dsc_inv(itypj)
             dscj_inv=vbld_inv(j+nres)
             chi1=chi(itypi,itypj)
@@ -4808,6 +4808,9 @@ C
           enddo 
         endif
         if (i.lt.nres) then
+
+        if (iabs(itype(i+1)).eq.20) iblock=2
+        if (iabs(itype(i+1)).ne.20) iblock=1
 #ifdef OSF
           phii1=phi(i+1)
           if (phii1.ne.phii1) phii1=150.0
@@ -4828,7 +4831,7 @@ C
             sinph2(k)=0.0d0
           enddo
         endif  
-        ethetai=aa0thet(ityp1,ityp2,ityp3)
+         ethetai=aa0thet(ityp1,ityp2,ityp3,iblock)
         do k=1,ndouble
           do l=1,k-1
             ccl=cosph1(l)*cosph2(k-l)
@@ -4850,11 +4853,12 @@ C
         enddo
         endif
         do k=1,ntheterm
-          ethetai=ethetai+aathet(k,ityp1,ityp2,ityp3)*sinkt(k)
-          dethetai=dethetai+0.5d0*k*aathet(k,ityp1,ityp2,ityp3)
+          ethetai=ethetai+aathet(k,ityp1,ityp2,ityp3,iblock)*sinkt(k)
+          dethetai=dethetai+0.5d0*k*aathet(k,ityp1,ityp2,ityp3,iblock)
      &      *coskt(k)
           if (lprn)
-     &    write (iout,*) "k",k," aathet",aathet(k,ityp1,ityp2,ityp3),
+     &    write (iout,*) "k",k,
+     &    "aathet",aathet(k,ityp1,ityp2,ityp3,iblock),
      &     " ethetai",ethetai
         enddo
         if (lprn) then
@@ -4873,24 +4877,24 @@ C
         endif
         do m=1,ntheterm2
           do k=1,nsingle
-            aux=bbthet(k,m,ityp1,ityp2,ityp3)*cosph1(k)
-     &         +ccthet(k,m,ityp1,ityp2,ityp3)*sinph1(k)
-     &         +ddthet(k,m,ityp1,ityp2,ityp3)*cosph2(k)
-     &         +eethet(k,m,ityp1,ityp2,ityp3)*sinph2(k)
+            aux=bbthet(k,m,ityp1,ityp2,ityp3,iblock)*cosph1(k)
+     &         +ccthet(k,m,ityp1,ityp2,ityp3,iblock)*sinph1(k)
+     &         +ddthet(k,m,ityp1,ityp2,ityp3,iblock)*cosph2(k)
+     &         +eethet(k,m,ityp1,ityp2,ityp3,iblock)*sinph2(k)
             ethetai=ethetai+sinkt(m)*aux
             dethetai=dethetai+0.5d0*m*aux*coskt(m)
             dephii=dephii+k*sinkt(m)*(
-     &          ccthet(k,m,ityp1,ityp2,ityp3)*cosph1(k)-
-     &          bbthet(k,m,ityp1,ityp2,ityp3)*sinph1(k))
+     &          ccthet(k,m,ityp1,ityp2,ityp3,iblock)*cosph1(k)-
+     &          bbthet(k,m,ityp1,ityp2,ityp3,iblock)*sinph1(k))
             dephii1=dephii1+k*sinkt(m)*(
-     &          eethet(k,m,ityp1,ityp2,ityp3)*cosph2(k)-
-     &          ddthet(k,m,ityp1,ityp2,ityp3)*sinph2(k))
+     &          eethet(k,m,ityp1,ityp2,ityp3,iblock)*cosph2(k)-
+     &          ddthet(k,m,ityp1,ityp2,ityp3,iblock)*sinph2(k))
             if (lprn)
      &      write (iout,*) "m",m," k",k," bbthet",
-     &         bbthet(k,m,ityp1,ityp2,ityp3)," ccthet",
-     &         ccthet(k,m,ityp1,ityp2,ityp3)," ddthet",
-     &         ddthet(k,m,ityp1,ityp2,ityp3)," eethet",
-     &         eethet(k,m,ityp1,ityp2,ityp3)," ethetai",ethetai
+     &         bbthet(k,m,ityp1,ityp2,ityp3,iblock)," ccthet",
+     &         ccthet(k,m,ityp1,ityp2,ityp3,iblock)," ddthet",
+     &         ddthet(k,m,ityp1,ityp2,ityp3,iblock)," eethet",
+     &         eethet(k,m,ityp1,ityp2,ityp3,iblock)," ethetai",ethetai
           enddo
         enddo
         if (lprn)
@@ -4898,28 +4902,33 @@ C
         do m=1,ntheterm3
           do k=2,ndouble
             do l=1,k-1
-              aux=ffthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)+
-     &            ffthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l)+
-     &            ggthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)+
-     &            ggthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)
+       aux=ffthet(l,k,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(l,k)+
+     & ffthet(k,l,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(k,l)+
+     & ggthet(l,k,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(l,k)+
+     & ggthet(k,l,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(k,l)
+
               ethetai=ethetai+sinkt(m)*aux
               dethetai=dethetai+0.5d0*m*coskt(m)*aux
               dephii=dephii+l*sinkt(m)*(
-     &           -ffthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)-
-     &            ffthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)+
-     &            ggthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)+
-     &            ggthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l))
+     & -ffthet(l,k,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(l,k)-
+     &  ffthet(k,l,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(k,l)+
+     &  ggthet(l,k,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(l,k)+
+     &  ggthet(k,l,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(k,l))
+
               dephii1=dephii1+(k-l)*sinkt(m)*(
-     &           -ffthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)+
-     &            ffthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)+
-     &            ggthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)-
-     &            ggthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l))
+     &-ffthet(l,k,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(l,k)+
+     & ffthet(k,l,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(k,l)+
+     & ggthet(l,k,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(l,k)-
+     & ggthet(k,l,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(k,l))
+
               if (lprn) then
               write (iout,*) "m",m," k",k," l",l," ffthet",
-     &            ffthet(l,k,m,ityp1,ityp2,ityp3),
-     &            ffthet(k,l,m,ityp1,ityp2,ityp3)," ggthet",
-     &            ggthet(l,k,m,ityp1,ityp2,ityp3),
-     &            ggthet(k,l,m,ityp1,ityp2,ityp3)," ethetai",ethetai
+     &            ffthet(l,k,m,ityp1,ityp2,ityp3,iblock),
+     &            ffthet(k,l,m,ityp1,ityp2,ityp3,iblock)," ggthet",
+     &            ggthet(l,k,m,ityp1,ityp2,ityp3,iblock),
+     &            ggthet(k,l,m,ityp1,ityp2,ityp3,iblock),
+     &            " ethetai",ethetai
+
               write (iout,*) cosph1ph2(l,k)*sinkt(m),
      &            cosph1ph2(k,l)*sinkt(m),
      &            sinph1ph2(l,k)*sinkt(m),sinph1ph2(k,l)*sinkt(m)
@@ -5271,7 +5280,7 @@ C
         cosfac=dsqrt(cosfac2)
         sinfac2=0.5d0/(1.0d0-costtab(i+1))
         sinfac=dsqrt(sinfac2)
-        it=itype(i)
+        it=iabs(itype(i))
         if (it.eq.10) goto 1
 c
 C  Compute the axes of tghe local cartesian coordinates system; store in
@@ -5289,7 +5298,7 @@ C     &   dc_norm(3,i+nres)
           y_prime(j) = (dc_norm(j,i) + dc_norm(j,i-1))*sinfac
         enddo
         do j = 1,3
-          z_prime(j) = -uz(j,i-1)
+          z_prime(j) = -uz(j,i-1)*dsign(1.0d0,dfloat(itype(i)))
         enddo     
 c       write (2,*) "i",i
 c       write (2,*) "x_prime",(x_prime(j),j=1,3)
@@ -5321,7 +5330,7 @@ C
 C Compute the energy of the ith side cbain
 C
 c        write (2,*) "xx",xx," yy",yy," zz",zz
-        it=itype(i)
+        it=iabs(itype(i))
         do j = 1,65
           x(j) = sc_parmin(j,it) 
         enddo
@@ -5329,7 +5338,7 @@ c        write (2,*) "xx",xx," yy",yy," zz",zz
 Cc diagnostics - remove later
         xx1 = dcos(alph(2))
         yy1 = dsin(alph(2))*dcos(omeg(2))
-        zz1 = -dsin(alph(2))*dsin(omeg(2))
+        zz1 = -dsign(1.0, dfloat(itype(i)))*dsin(alph(2))*dsin(omeg(2))
         write(2,'(3f8.1,3f9.3,1x,3f9.3)') 
      &    alph(2)*rad2deg,omeg(2)*rad2deg,theta(3)*rad2deg,xx,yy,zz,
      &    xx1,yy1,zz1
@@ -5499,8 +5508,10 @@ c     &   (dC_norm(j,i-1),j=1,3)," vbld_inv",vbld_inv(i+1),vbld_inv(i)
          dZZ_Ci1(k)=0.0d0
          dZZ_Ci(k)=0.0d0
          do j=1,3
-           dZZ_Ci(k)=dZZ_Ci(k)-uzgrad(j,k,2,i-1)*dC_norm(j,i+nres)
-           dZZ_Ci1(k)=dZZ_Ci1(k)-uzgrad(j,k,1,i-1)*dC_norm(j,i+nres)
+           dZZ_Ci(k)=dZZ_Ci(k)-uzgrad(j,k,2,i-1)
+     &     *dsign(1.0d0,dfloat(itype(i)))*dC_norm(j,i+nres)
+           dZZ_Ci1(k)=dZZ_Ci1(k)-uzgrad(j,k,1,i-1)
+     &     *dsign(1.0d0,dfloat(itype(i)))*dC_norm(j,i+nres)
          enddo
           
          dXX_XYZ(k)=vbld_inv(i+nres)*(x_prime(k)-xx*dC_norm(k,i+nres))
@@ -5786,6 +5797,8 @@ c     lprn=.true.
       etors=0.0D0
       do i=iphi_start,iphi_end
       etors_ii=0.0D0
+c        if (itype(i-2).eq.ntyp1 .or. itype(i-1).eq.ntyp1
+c     &      .or. itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) cycle
         itori=itortyp(itype(i-2))
         itori1=itortyp(itype(i-1))
         phii=phi(i)
@@ -5879,6 +5892,8 @@ C Set lprn=.true. for debugging
 c     lprn=.true.
       etors_d=0.0D0
       do i=iphid_start,iphid_end
+c        if (itype(i-2).eq.ntyp1 .or. itype(i-1).eq.ntyp1
+c     &      .or. itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) cycle
         itori=itortyp(itype(i-2))
         itori1=itortyp(itype(i-1))
         itori2=itortyp(itype(i))
@@ -5951,10 +5966,11 @@ c        amino-acid residues.
 C Set lprn=.true. for debugging
       lprn=.false.
 c      lprn=.true.
-c      write (iout,*) "EBACK_SC_COR",iphi_start,iphi_end,nterm_sccor
+c     write (iout,*) "EBACK_SC_COR",itau_start,itau_end
       esccor=0.0D0
       do i=itau_start,itau_end
         esccor_ii=0.0D0
+        if ((itype(i-2).eq.ntyp1).or.(itype(i-1).eq.ntyp1)) cycle
         isccori=isccortyp(itype(i-2))
         isccori1=isccortyp(itype(i-1))
         phii=phi(i)
@@ -5973,14 +5989,16 @@ c   2 = Ca...Ca...Ca...SC
 c   3 = SC...Ca...Ca...SCi
         gloci=0.0D0
         if (((intertyp.eq.3).and.((itype(i-2).eq.10).or.
-     &      (itype(i-1).eq.10).or.(itype(i-2).eq.21).or.
-     &      (itype(i-1).eq.21)))
+     &      (itype(i-1).eq.10).or.(itype(i-2).eq.ntyp1).or.
+     &      (itype(i-1).eq.ntyp1)))
      &    .or. ((intertyp.eq.1).and.((itype(i-2).eq.10)
-     &     .or.(itype(i-2).eq.21)))
+     &     .or.(itype(i-2).eq.ntyp1).or.(itype(i-1).eq.ntyp1)
+     &     .or.(itype(i).eq.ntyp1)))
      &    .or.((intertyp.eq.2).and.((itype(i-1).eq.10).or.
-     &      (itype(i-1).eq.21)))) cycle  
-        if ((intertyp.eq.2).and.(i.eq.4).and.(itype(1).eq.21)) cycle
-        if ((intertyp.eq.1).and.(i.eq.nres).and.(itype(nres).eq.21))
+     &      (itype(i-1).eq.ntyp1).or.(itype(i-2).eq.ntyp1).or.
+     &      (itype(i-3).eq.ntyp1)))) cycle
+        if ((intertyp.eq.2).and.(i.eq.4).and.(itype(1).eq.ntyp1)) cycle
+        if ((intertyp.eq.1).and.(i.eq.nres).and.(itype(nres).eq.ntyp1))
      & cycle
         do j=1,nterm_sccor(isccori,isccori1)
           v1ij=v1sccor(j,intertyp,isccori,isccori1)
@@ -5995,9 +6013,9 @@ c        write (iout,*) "WTF",intertyp,i,itype(i),v1ij*cosphi+v2ij*sinphi
 c     &gloc_sc(intertyp,i-3,icg)
         if (lprn)
      &  write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
-     &  restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
-     &  (v1sccor(j,intertyp,itori,itori1),j=1,6)
-     & ,(v2sccor(j,intertyp,itori,itori1),j=1,6)
+     &  restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,isccori,isccori1,
+     &  (v1sccor(j,intertyp,isccori,isccori1),j=1,6)
+     & ,(v2sccor(j,intertyp,isccori,isccori1),j=1,6)
         gsccor_loc(i-3)=gsccor_loc(i-3)+gloci
        enddo !intertyp
       enddo

diff --git a/source/unres/src_MD/int_to_cart.f b/source/unres/src_MD/int_to_cart.f
index 73e8384..272d39b 100644 (file)
--- a/source/unres/src_MD/int_to_cart.f
+++ b/source/unres/src_MD/int_to_cart.f
@@ -131,7 +131,7 @@ c          write (iout,*) "poczotkoawy",i,gloc_sc(1,i,icg)
 c       enddo
        if (nres.lt.2) return
        if ((nres.lt.3).and.(itype(1).eq.10)) return
-       if ((itype(1).ne.10).and.(itype(1).ne.21)) then
+       if ((itype(1).ne.10).and.(itype(1).ne.ntyp1)) then
         do j=1,3
 cc Derviative was calculated for oposite vector of side chain therefore
 c there is "-" sign before gloc_sc
@@ -139,7 +139,7 @@ c there is "-" sign before gloc_sc
      &     dtauangle(j,1,1,3)
          gcart(j,1)=gcart(j,1)+gloc_sc(1,0,icg)*
      &     dtauangle(j,1,2,3)
-          if ((itype(2).ne.10).and.(itype(2).ne.21)) then
+          if ((itype(2).ne.10).and.(itype(2).ne.ntyp1)) then
          gxcart(j,1)= gxcart(j,1)
      &               -gloc_sc(3,0,icg)*dtauangle(j,3,1,3)
          gcart(j,1)=gcart(j,1)+gloc_sc(3,0,icg)*
@@ -147,7 +147,7 @@ c there is "-" sign before gloc_sc
           endif
        enddo
        endif
-         if ((nres.ge.3).and.(itype(3).ne.10).and.(itype(3).ne.21))
+         if ((nres.ge.3).and.(itype(3).ne.10).and.(itype(3).ne.ntyp1))
      & then
          do j=1,3
          gcart(j,1)=gcart(j,1)+gloc_sc(2,1,icg)*dtauangle(j,2,1,4)
@@ -159,10 +159,11 @@ c     &     +gloc_sc(intertyp,nres-2,icg)*dtheta(j,1,3)
      
 c     Calculating the remainder of dE/ddc2
        do j=1,3
-         if((itype(2).ne.10).and.(itype(2).ne.21)) then
+         if((itype(2).ne.10).and.(itype(2).ne.ntyp1)) then
            if (itype(1).ne.10) gxcart(j,2)=gxcart(j,2)+
      &                         gloc_sc(3,0,icg)*dtauangle(j,3,3,3)
-        if ((itype(3).ne.10).and.(nres.ge.3).and.(itype(3).ne.21)) then
+        if ((itype(3).ne.10).and.(nres.ge.3).and.(itype(3).ne.ntyp1))
+     &   then
            gxcart(j,2)=gxcart(j,2)-gloc_sc(3,1,icg)*dtauangle(j,3,1,4)
 cc                  the   - above is due to different vector direction
            gcart(j,2)=gcart(j,2)+gloc_sc(3,1,icg)*dtauangle(j,3,2,4)
@@ -175,7 +176,7 @@ c          write(iout,*) gloc_sc(1,1,icg),dtauangle(j,1,2,4),"gcart"
 c           write(iout,*) gloc_sc(1,1,icg),dtauangle(j,1,1,4),"gx"
           endif
          endif
-         if ((itype(1).ne.10).and.(itype(1).ne.21)) then
+         if ((itype(1).ne.10).and.(itype(1).ne.ntyp1)) then
           gcart(j,2)=gcart(j,2)+gloc_sc(1,0,icg)*dtauangle(j,1,3,3)
 c           write(iout,*)  gloc_sc(1,0,icg),dtauangle(j,1,3,3)
          endif
@@ -235,7 +236,7 @@ c     &    dtauangle(j,2,2,i+2)
 c  Setting dE/ddnres-1       
       if(nres.ge.4) then
          do j=1,3
-         if ((itype(nres-1).ne.10).and.(itype(nres-1).ne.21)) then
+         if ((itype(nres-1).ne.10).and.(itype(nres-1).ne.ntyp1)) then
          gxcart(j,nres-1)=gxcart(j,nres-1)+gloc_sc(2,nres-3,icg)
      &    *dtauangle(j,2,3,nres)
 c          write (iout,*) "gxcart(nres-1)", gloc_sc(2,nres-3,icg),
@@ -244,18 +245,18 @@ c     &     dtauangle(j,2,3,nres), gxcart(j,nres-1)
         gxcart(j,nres-1)=gxcart(j,nres-1)+gloc_sc(3,nres-3,icg)
      &    *dtauangle(j,3,3,nres)
           endif
-         if ((itype(nres).ne.10).and.(itype(nres).ne.21)) then
+         if ((itype(nres).ne.10).and.(itype(nres).ne.ntyp1)) then
         gxcart(j,nres-1)=gxcart(j,nres-1)-gloc_sc(3,nres-2,icg)
      &    *dtauangle(j,3,1,nres+1)
         gcart(j,nres-1)=gcart(j,nres-1)+gloc_sc(3,nres-2,icg)
      &    *dtauangle(j,3,2,nres+1)
           endif
          endif
-         if ((itype(nres-2).ne.10).and.(itype(nres-2).ne.21)) then
+         if ((itype(nres-2).ne.10).and.(itype(nres-2).ne.ntyp1)) then
             gcart(j,nres-1)=gcart(j,nres-1)+gloc_sc(1,nres-3,icg)*
      &   dtauangle(j,1,3,nres)
          endif
-          if ((itype(nres).ne.10).and.(itype(nres).ne.21)) then
+          if ((itype(nres).ne.10).and.(itype(nres).ne.ntyp1)) then
             gcart(j,nres-1)=gcart(j,nres-1)+gloc_sc(2,nres-2,icg)*
      &     dtauangle(j,2,2,nres+1)
 c           write (iout,*) "gcart(nres-1)", gloc_sc(2,nres-2,icg),

diff --git a/source/unres/src_MD/intcartderiv.F b/source/unres/src_MD/intcartderiv.F
index c220540..5da4fc7 100644 (file)
--- a/source/unres/src_MD/intcartderiv.F
+++ b/source/unres/src_MD/intcartderiv.F
@@ -52,7 +52,7 @@ c We need dtheta(:,:,i-1) to compute dphi(:,:,i)
 #else
       do i=3,nres
 #endif
-      if ((itype(i-1).ne.10).and.(itype(i-1).ne.21)) then
+      if ((itype(i-1).ne.10).and.(itype(i-1).ne.ntyp1)) then
         cost1=dcos(omicron(1,i))
        sint1=sqrt(1-cost1*cost1)
         cost2=dcos(omicron(2,i))
@@ -155,7 +155,7 @@ Calculate derivative of Tauangle
 #else
       do i=3,nres
 #endif
-       if ((itype(i-2).eq.21).or.(itype(i-2).eq.10)) cycle
+       if ((itype(i-2).eq.ntyp1).or.(itype(i-2).eq.10)) cycle
 cc dtauangle(j,intertyp,dervityp,residue number)
 cc INTERTYP=1 SC...Ca...Ca..Ca
 c the conventional case
@@ -230,7 +230,7 @@ CC Second case Ca...Ca...Ca...SC
 #else
       do i=4,nres
 #endif
-       if ((itype(i-1).eq.21).or.(itype(i-1).eq.10)) cycle
+       if ((itype(i-1).eq.ntyp1).or.(itype(i-1).eq.10)) cycle
 c the conventional case
         sint=dsin(omicron(1,i))
         sint1=dsin(theta(i-1))
@@ -305,8 +305,8 @@ CCC third case SC...Ca...Ca...SC
       do i=3,nres
 #endif
 c the conventional case
-      if ((itype(i-1).eq.21).or.(itype(i-1).eq.10).or.
-     &(itype(i-2).eq.21).or.(itype(i-2).eq.10)) cycle
+      if ((itype(i-1).eq.ntyp1).or.(itype(i-1).eq.10).or.
+     &(itype(i-2).eq.ntyp1).or.(itype(i-2).eq.10)) cycle
         sint=dsin(omicron(1,i))
         sint1=dsin(omicron(2,i-1))
         sing=dsin(tauangle(3,i))

diff --git a/source/unres/src_MD/parmread.F b/source/unres/src_MD/parmread.F
index 030d64e..0bcea2c 100644 (file)
--- a/source/unres/src_MD/parmread.F
+++ b/source/unres/src_MD/parmread.F
@@ -175,68 +175,143 @@ C
      &  ntheterm3,nsingle,ndouble
       nntheterm=max0(ntheterm,ntheterm2,ntheterm3)
       read (ithep,*,err=111,end=111) (ithetyp(i),i=1,ntyp1)
-      do i=1,maxthetyp
-        do j=1,maxthetyp
-          do k=1,maxthetyp
-            aa0thet(i,j,k)=0.0d0
+      do i=-ntyp1,-1
+        ithetyp(i)=-ithetyp(-i)
+      enddo
+      do iblock=1,2
+      do i=-maxthetyp,maxthetyp
+        do j=-maxthetyp,maxthetyp
+          do k=-maxthetyp,maxthetyp
+            aa0thet(i,j,k,iblock)=0.0d0
             do l=1,ntheterm
-              aathet(l,i,j,k)=0.0d0
+              aathet(l,i,j,k,iblock)=0.0d0
             enddo
             do l=1,ntheterm2
               do m=1,nsingle
-                bbthet(m,l,i,j,k)=0.0d0
-                ccthet(m,l,i,j,k)=0.0d0
-                ddthet(m,l,i,j,k)=0.0d0
-                eethet(m,l,i,j,k)=0.0d0
+                bbthet(m,l,i,j,k,iblock)=0.0d0
+                ccthet(m,l,i,j,k,iblock)=0.0d0
+                ddthet(m,l,i,j,k,iblock)=0.0d0
+                eethet(m,l,i,j,k,iblock)=0.0d0
               enddo
             enddo
             do l=1,ntheterm3
               do m=1,ndouble
                 do mm=1,ndouble
-                 ffthet(mm,m,l,i,j,k)=0.0d0
-                 ggthet(mm,m,l,i,j,k)=0.0d0
+                 ffthet(mm,m,l,i,j,k,iblock)=0.0d0
+                 ggthet(mm,m,l,i,j,k,iblock)=0.0d0
                 enddo
               enddo
             enddo
           enddo
         enddo
-      enddo 
-      do i=1,nthetyp
-        do j=1,nthetyp
-          do k=1,nthetyp
-            read (ithep,'(3a)',end=111,err=111) res1,res2,res3
-            read (ithep,*,end=111,err=111) aa0thet(i,j,k)
-            read (ithep,*,end=111,err=111)(aathet(l,i,j,k),l=1,ntheterm)
+      enddo
+      enddo
+c VAR:iblock means terminally blocking group 1=non-proline 2=proline
+      do iblock=1,2
+c VAR:ntethtyp is type of theta potentials type currently 0=glycine 
+c VAR:1=non-glicyne non-proline 2=proline
+c VAR:negative values for D-aminoacid
+      do i=0,nthetyp
+        do j=-nthetyp,nthetyp
+          do k=-nthetyp,nthetyp
+            read (ithep,'(6a)',end=111,err=111) res1
+c VAR: aa0thet is variable describing the average value of Foureir
+c VAR: expansion series
+            read (ithep,*,end=111,err=111) aa0thet(i,j,k,iblock)
+c VAR: aathet is foureir expansion in theta/2 angle for full formula
+c VAR: look at the fitting equation in Kozlowska et al., J. Phys.:
+Condens. Matter 19 (2007) 285203 and Sieradzan et al., unpublished
+            read (ithep,*,end=111,err=111)
+     &(aathet(l,i,j,k,iblock),l=1,ntheterm)
             read (ithep,*,end=111,err=111)
-     &       ((bbthet(lll,ll,i,j,k),lll=1,nsingle),
-     &        (ccthet(lll,ll,i,j,k),lll=1,nsingle),
-     &        (ddthet(lll,ll,i,j,k),lll=1,nsingle),
-     &        (eethet(lll,ll,i,j,k),lll=1,nsingle),ll=1,ntheterm2)
+     &       ((bbthet(lll,ll,i,j,k,iblock),lll=1,nsingle),
+     &        (ccthet(lll,ll,i,j,k,iblock),lll=1,nsingle),
+     &        (ddthet(lll,ll,i,j,k,iblock),lll=1,nsingle),
+     &        (eethet(lll,ll,i,j,k,iblock),lll=1,nsingle),
+     &        ll=1,ntheterm2)
             read (ithep,*,end=111,err=111)
-     &      (((ffthet(llll,lll,ll,i,j,k),ffthet(lll,llll,ll,i,j,k),
-     &         ggthet(llll,lll,ll,i,j,k),ggthet(lll,llll,ll,i,j,k),
+     &      (((ffthet(llll,lll,ll,i,j,k,iblock),
+     &         ffthet(lll,llll,ll,i,j,k,iblock),
+     &         ggthet(llll,lll,ll,i,j,k,iblock),
+     &         ggthet(lll,llll,ll,i,j,k,iblock),
      &         llll=1,lll-1),lll=2,ndouble),ll=1,ntheterm3)
           enddo
         enddo
       enddo
+
+
 C
 C For dummy ends assign glycine-type coefficients of theta-only terms; the
 C coefficients of theta-and-gamma-dependent terms are zero.
-C
+C IF YOU WANT VALENCE POTENTIALS FOR DUMMY ATOM UNCOMENT BELOW (NOT
+C RECOMENTDED AFTER VERSION 3.3)
+c      do i=1,nthetyp
+c        do j=1,nthetyp
+c          do l=1,ntheterm
+c            aathet(l,i,j,nthetyp+1,iblock)=aathet(l,i,j,1,iblock)
+c            aathet(l,nthetyp+1,i,j,iblock)=aathet(l,1,i,j,iblock)
+c          enddo
+c          aa0thet(i,j,nthetyp+1,iblock)=aa0thet(i,j,1,iblock)
+c          aa0thet(nthetyp+1,i,j,iblock)=aa0thet(1,i,j,iblock)
+c        enddo
+c        do l=1,ntheterm
+c          aathet(l,nthetyp+1,i,nthetyp+1,iblock)=aathet(l,1,i,1,iblock)
+c        enddo
+c        aa0thet(nthetyp+1,i,nthetyp+1,iblock)=aa0thet(1,i,1,iblock)
+c      enddo
+c      enddo
+C AND COMMENT THE LOOPS BELOW
       do i=1,nthetyp
         do j=1,nthetyp
           do l=1,ntheterm
-            aathet(l,i,j,nthetyp+1)=aathet(l,i,j,1)
-            aathet(l,nthetyp+1,i,j)=aathet(l,1,i,j)
+            aathet(l,i,j,nthetyp+1,iblock)=0.0d0
+            aathet(l,nthetyp+1,i,j,iblock)=0.0d0
           enddo
-          aa0thet(i,j,nthetyp+1)=aa0thet(i,j,1)
-          aa0thet(nthetyp+1,i,j)=aa0thet(1,i,j)
+          aa0thet(i,j,nthetyp+1,iblock)=0.0d0
+          aa0thet(nthetyp+1,i,j,iblock)=0.0d0
         enddo
         do l=1,ntheterm
-          aathet(l,nthetyp+1,i,nthetyp+1)=aathet(l,1,i,1)
+          aathet(l,nthetyp+1,i,nthetyp+1,iblock)=0.0d0
         enddo
-        aa0thet(nthetyp+1,i,nthetyp+1)=aa0thet(1,i,1)
+        aa0thet(nthetyp+1,i,nthetyp+1,iblock)=0.0d0
       enddo
+      enddo
+C TILL HERE
+C Substitution for D aminoacids from symmetry.
+      do iblock=1,2
+      do i=-nthetyp,0
+        do j=-nthetyp,nthetyp
+          do k=-nthetyp,nthetyp
+           aa0thet(i,j,k,iblock)=aa0thet(-i,-j,-k,iblock)
+           do l=1,ntheterm
+           aathet(l,i,j,k,iblock)=aathet(l,-i,-j,-k,iblock)
+           enddo
+           do ll=1,ntheterm2
+            do lll=1,nsingle
+            bbthet(lll,ll,i,j,k,iblock)=bbthet(lll,ll,-i,-j,-k,iblock)
+            ccthet(lll,ll,i,j,k,iblock)=-ccthet(lll,ll,-i,-j,-k,iblock)
+            ddthet(lll,ll,i,j,k,iblock)=ddthet(lll,ll,-i,-j,-k,iblock)
+            eethet(lll,ll,i,j,k,iblock)=-eethet(lll,ll,-i,-j,-k,iblock)
+            enddo
+          enddo
+          do ll=1,ntheterm3
+           do lll=2,ndouble
+            do llll=1,lll-1
+            ffthet(llll,lll,ll,i,j,k,iblock)=
+     &      ffthet(llll,lll,ll,-i,-j,-k,iblock)
+            ffthet(lll,llll,ll,i,j,k,iblock)=
+     &      ffthet(lll,llll,ll,-i,-j,-k,iblock)
+            ggthet(llll,lll,ll,i,j,k,iblock)=
+     &      -ggthet(llll,lll,ll,-i,-j,-k,iblock)
+            ggthet(lll,llll,ll,i,j,k,iblock)=
+     &      -ggthet(lll,llll,ll,-i,-j,-k,iblock)
+            enddo !ll
+           enddo  !lll  
+          enddo   !llll
+         enddo    !k
+        enddo     !j
+       enddo      !i
+      enddo       !iblock
 C
 C Control printout of the coefficients of virtual-bond-angle potentials
 C
@@ -245,19 +320,19 @@ C
         do i=1,nthetyp+1
           do j=1,nthetyp+1
             do k=1,nthetyp+1
-              write (iout,'(//4a)') 
-     &         'Type ',onelett(i),onelett(j),onelett(k) 
+              write (iout,'(//4a)')
+     &         'Type ',onelett(i),onelett(j),onelett(k)
               write (iout,'(//a,10x,a)') " l","a[l]"
-              write (iout,'(i2,1pe15.5)') 0,aa0thet(i,j,k)
+              write (iout,'(i2,1pe15.5)') 0,aa0thet(i,j,k,iblock)
               write (iout,'(i2,1pe15.5)')
-     &           (l,aathet(l,i,j,k),l=1,ntheterm)
+     &           (l,aathet(l,i,j,k,iblock),l=1,ntheterm)
             do l=1,ntheterm2
-              write (iout,'(//2h m,4(9x,a,3h[m,,i1,1h]))') 
+              write (iout,'(//2h m,4(9x,a,3h[m,,i1,1h]))')
      &          "b",l,"c",l,"d",l,"e",l
               do m=1,nsingle
                 write (iout,'(i2,4(1pe15.5))') m,
-     &          bbthet(m,l,i,j,k),ccthet(m,l,i,j,k),
-     &          ddthet(m,l,i,j,k),eethet(m,l,i,j,k)
+     &          bbthet(m,l,i,j,k,iblock),ccthet(m,l,i,j,k,iblock),
+     &          ddthet(m,l,i,j,k,iblock),eethet(m,l,i,j,k,iblock)
               enddo
             enddo
             do l=1,ntheterm3
@@ -266,8 +341,10 @@ C
               do m=2,ndouble
                 do n=1,m-1
                   write (iout,'(i1,1x,i1,4(1pe15.5))') n,m,
-     &              ffthet(n,m,l,i,j,k),ffthet(m,n,l,i,j,k),
-     &              ggthet(n,m,l,i,j,k),ggthet(m,n,l,i,j,k)
+     &              ffthet(n,m,l,i,j,k,iblock),
+     &              ffthet(m,n,l,i,j,k,iblock),
+     &              ggthet(n,m,l,i,j,k,iblock),
+     &              ggthet(m,n,l,i,j,k,iblock)
                 enddo
               enddo
             enddo
@@ -278,13 +355,48 @@ C
       endif
       write (2,*) "Start reading THETA_PDB"
       do i=1,ntyp
-        read (ithep_pdb,*,err=111,end=111) a0thet(i),(athet(j,i),j=1,2),
-     &    (bthet(j,i),j=1,2)
+        read (ithep_pdb,*,err=111,end=111)
+     &     a0thet(i),(athet(j,i,1,1),j=1,2),
+     &    (bthet(j,i,1,1),j=1,2)
         read (ithep_pdb,*,err=111,end=111) (polthet(j,i),j=0,3)
        read (ithep_pdb,*,err=111,end=111) (gthet(j,i),j=1,3)
        read (ithep_pdb,*,err=111,end=111) theta0(i),sig0(i),sigc0(i)
        sigc0(i)=sigc0(i)**2
       enddo
+      do i=1,ntyp
+      athet(1,i,1,-1)=athet(1,i,1,1)
+      athet(2,i,1,-1)=athet(2,i,1,1)
+      bthet(1,i,1,-1)=-bthet(1,i,1,1)
+      bthet(2,i,1,-1)=-bthet(2,i,1,1)
+      athet(1,i,-1,1)=-athet(1,i,1,1)
+      athet(2,i,-1,1)=-athet(2,i,1,1)
+      bthet(1,i,-1,1)=bthet(1,i,1,1)
+      bthet(2,i,-1,1)=bthet(2,i,1,1)
+      enddo
+      do i=-ntyp,-1
+      a0thet(i)=a0thet(-i)
+      athet(1,i,-1,-1)=athet(1,-i,1,1)
+      athet(2,i,-1,-1)=-athet(2,-i,1,1)
+      bthet(1,i,-1,-1)=bthet(1,-i,1,1)
+      bthet(2,i,-1,-1)=-bthet(2,-i,1,1)
+      athet(1,i,-1,1)=athet(1,-i,1,1)
+      athet(2,i,-1,1)=-athet(2,-i,1,1)
+      bthet(1,i,-1,1)=-bthet(1,-i,1,1)
+      bthet(2,i,-1,1)=bthet(2,-i,1,1)
+      athet(1,i,1,-1)=-athet(1,-i,1,1)
+      athet(2,i,1,-1)=athet(2,-i,1,1)
+      bthet(1,i,1,-1)=bthet(1,-i,1,1)
+      bthet(2,i,1,-1)=-bthet(2,-i,1,1)
+      theta0(i)=theta0(-i)
+      sig0(i)=sig0(-i)
+      sigc0(i)=sigc0(-i)
+       do j=0,3
+        polthet(j,i)=polthet(j,-i)
+       enddo
+       do j=1,3
+         gthet(j,i)=gthet(j,-i)
+       enddo
+      enddo
       write (2,*) "End reading THETA_PDB"
       close (ithep_pdb)
 #endif
@@ -378,6 +490,8 @@ C
 C Read the parameters of the probability distribution/energy expression
 C of the side chains.
 C
+      write (2,*) "Start reading ROTAM_PDB"
+
       do i=1,ntyp
        read (irotam_pdb,'(3x,i3,f8.3)',end=112,err=112) nlob(i),dsc(i)
         if (i.eq.10) then
@@ -416,6 +530,7 @@ C
        endif
       enddo
       close (irotam_pdb)
+      write (2,*) "Ending reading ROTAM_PDB"
 #endif
       close(irotam)
 
@@ -494,8 +609,16 @@ C
         do j=1,ntortyp
           do k=1,ntortyp
             read (itordp,'(3a1)',end=114,err=114) t1,t2,t3
+<<<<<<< HEAD
+c              write (iout,*) "OK onelett",
+c     &         i,j,k,t1,t2,t3
+
+            if (t1.ne.toronelet(i) .or. t2.ne.toronelet(j) 
+     &        .or. t3.ne.toronelet(k)) then
+=======
             if (t1.ne.onelett(i) .or. t2.ne.onelett(j) 
      &        .or. t3.ne.onelett(k)) then
+>>>>>>> devel
               write (iout,*) "Error in double torsional parameter file",
      &         i,j,k,t1,t2,t3
 #ifdef MPI
@@ -522,9 +645,16 @@ C
       if (lprint) then
       write (iout,*) 
       write (iout,*) 'Constants for double torsionals'
+<<<<<<< HEAD
+      do iblock=1,2
+      do i=0,ntortyp-1
+        do j=-ntortyp+1,ntortyp-1
+          do k=-ntortyp+1,ntortyp-1
+=======
       do i=1,ntortyp
         do j=1,ntortyp 
           do k=1,ntortyp
+>>>>>>> devel
             write (iout,*) 'ityp',i,' jtyp',j,' ktyp',k,
      &        ' nsingle',ntermd_1(i,j,k),' ndouble',ntermd_2(i,j,k)
             write (iout,*)
@@ -557,37 +687,134 @@ C Read of Side-chain backbone correlation parameters
 C Modified 11 May 2012 by Adasko
 CCC
 C
+<<<<<<< HEAD
+      read (isccor,*,end=119,err=119) nsccortyp
+#ifdef SCCORPDB
+      read (isccor,*,end=119,err=119) (isccortyp(i),i=1,ntyp)
+      do i=-ntyp,-1
+        isccortyp(i)=-isccortyp(-i)
+      enddo
+      iscprol=isccortyp(20)
+=======
       read (isccor,*,end=1113,err=1113) nsccortyp
       read (isccor,*,end=1113,err=1113) (isccortyp(i),i=1,ntyp)
+>>>>>>> devel
 c      write (iout,*) 'ntortyp',ntortyp
       maxinter=3
 cc maxinter is maximum interaction sites
       do l=1,maxinter    
       do i=1,nsccortyp
        do j=1,nsccortyp
+<<<<<<< HEAD
+         read (isccor,*,end=119,err=119) nterm_sccor(i,j),nlor_sccor(i,j)
+=======
          read (isccor,*,end=1113,err=1113) nterm_sccor(i,j),
      &             nlor_sccor(i,j)
+>>>>>>> devel
           v0ijsccor=0.0d0
+          v0ijsccor1=0.0d0
+          v0ijsccor2=0.0d0
+          v0ijsccor3=0.0d0
           si=-1.0d0
-  
+          nterm_sccor(-i,j)=nterm_sccor(i,j)
+          nterm_sccor(-i,-j)=nterm_sccor(i,j)
+          nterm_sccor(i,-j)=nterm_sccor(i,j)  
          do k=1,nterm_sccor(i,j)
+<<<<<<< HEAD
+           read (isccor,*,end=119,err=119) kk,v1sccor(k,l,i,j)
+     &    ,v2sccor(k,l,i,j)
+            if (j.eq.iscprol) then
+              if (i.eq.isccortyp(10)) then
+              v1sccor(k,l,i,-j)=v1sccor(k,l,i,j)
+              v2sccor(k,l,i,-j)=-v2sccor(k,l,i,j)
+              else
+             v1sccor(k,l,i,-j)=v1sccor(k,l,i,j)*0.5d0
+     &                        +v2sccor(k,l,i,j)*dsqrt(0.75d0)
+             v2sccor(k,l,i,-j)=-v2sccor(k,l,i,j)*0.5d0
+     &                        +v1sccor(k,l,i,j)*dsqrt(0.75d0)
+             v1sccor(k,l,-i,-j)=v1sccor(k,l,i,j)
+             v2sccor(k,l,-i,-j)=-v2sccor(k,l,i,j)
+             v1sccor(k,l,-i,j)=v1sccor(k,l,i,-j)
+             v2sccor(k,l,-i,j)=-v2sccor(k,l,i,-j)          
+             endif
+            else
+              if (i.eq.isccortyp(10)) then
+              v1sccor(k,l,i,-j)=v1sccor(k,l,i,j)
+              v2sccor(k,l,i,-j)=-v2sccor(k,l,i,j)
+              else
+                if (j.eq.isccortyp(10)) then
+              v1sccor(k,l,-i,j)=v1sccor(k,l,i,j)
+              v2sccor(k,l,-i,j)=-v2sccor(k,l,i,j)
+                else
+             v1sccor(k,l,i,-j)=-v1sccor(k,l,i,j)
+             v2sccor(k,l,i,-j)=-v2sccor(k,l,i,j)
+             v1sccor(k,l,-i,-j)=v1sccor(k,l,i,j)
+             v2sccor(k,l,-i,-j)=-v2sccor(k,l,i,j)
+             v1sccor(k,l,-i,j)=v1sccor(k,l,i,-j)
+             v2sccor(k,l,-i,j)=-v2sccor(k,l,i,-j)
+            endif
+             endif
+             endif 
+=======
            read (isccor,*,end=1113,err=1113) kk,v1sccor(k,l,i,j)
      &    ,v2sccor(k,l,i,j) 
+>>>>>>> devel
             v0ijsccor=v0ijsccor+si*v1sccor(k,l,i,j)
+            v0ijsccor1=v0ijsccor+si*v1sccor(k,l,-i,j)
+            v0ijsccor2=v0ijsccor+si*v1sccor(k,l,i,-j)
+            v0ijsccor3=v0ijsccor+si*v1sccor(k,l,-i,-j)
             si=-si
           enddo
          do k=1,nlor_sccor(i,j)
+<<<<<<< HEAD
+            read (isccor,*,end=119,err=119) kk,vlor1sccor(k,i,j),
+=======
             read (isccor,*,end=1113,err=1113) kk,vlor1sccor(k,i,j),
+>>>>>>> devel
      &        vlor2sccor(k,i,j),vlor3sccor(k,i,j) 
             v0ijsccor=v0ijsccor+vlor1sccor(k,i,j)/
      &(1+vlor3sccor(k,i,j)**2)
           enddo
-          v0sccor(i,j)=v0ijsccor
+          v0sccor(l,i,j)=v0ijsccor
+          v0sccor(l,-i,j)=v0ijsccor1
+          v0sccor(l,i,-j)=v0ijsccor2
+          v0sccor(l,-i,-j)=v0ijsccor3  
         enddo
       enddo
       enddo
       close (isccor)
-      
+#else
+      read (isccor,*,end=119,err=119) (isccortyp(i),i=1,ntyp)
+c      write (iout,*) 'ntortyp',ntortyp
+      maxinter=3
+cc maxinter is maximum interaction sites
+      do l=1,maxinter
+      do i=1,nsccortyp
+        do j=1,nsccortyp
+          read (isccor,*,end=119,err=119)
+     & nterm_sccor(i,j),nlor_sccor(i,j)
+          v0ijsccor=0.0d0
+          si=-1.0d0
+
+          do k=1,nterm_sccor(i,j)
+            read (isccor,*,end=119,err=119) kk,v1sccor(k,l,i,j)
+     &    ,v2sccor(k,l,i,j)
+            v0ijsccor=v0ijsccor+si*v1sccor(k,l,i,j)
+            si=-si
+          enddo
+          do k=1,nlor_sccor(i,j)
+            read (isccor,*,end=119,err=119) kk,vlor1sccor(k,i,j),
+     &        vlor2sccor(k,i,j),vlor3sccor(k,i,j)
+            v0ijsccor=v0ijsccor+vlor1sccor(k,i,j)/
+     &(1+vlor3sccor(k,i,j)**2)
+          enddo
+          v0sccor(i,j,iblock)=v0ijsccor
+        enddo
+      enddo
+      enddo
+      close (isccor)
+
+#endif      
       if (lprint) then
        write (iout,'(/a/)') 'Torsional constants:'
        do i=1,nsccortyp
@@ -627,7 +854,13 @@ C
 c        b1(1,i)=0.0d0
 c        b1(2,i)=0.0d0
         B1tilde(1,i) = b(3)
+<<<<<<< HEAD
+        B1tilde(2,i) =-b(5)
+        B1tilde(1,-i) =-b(3)
+        B1tilde(2,-i) =b(5)
+=======
         B1tilde(2,i) =-b(5) 
+>>>>>>> devel
 c        b1tilde(1,i)=0.0d0
 c        b1tilde(2,i)=0.0d0
         B2(1,i)  = b(2)
@@ -765,9 +998,17 @@ C----------------------- LJK potential --------------------------------
       endif
       goto 50
 C---------------------- GB or BP potential -----------------------------
-   30 read (isidep,*,end=116,err=116)((eps(i,j),j=i,ntyp),i=1,ntyp),
-     &  (sigma0(i),i=1,ntyp),(sigii(i),i=1,ntyp),(chip(i),i=1,ntyp),
-     &  (alp(i),i=1,ntyp)
+   30 do i=1,ntyp
+        read (isidep,*,end=116,err=116)(eps(i,j),j=i,ntyp)
+       enddo
+       read (isidep,*,end=116,err=116)(sigma0(i),i=1,ntyp)
+       read (isidep,*,end=116,err=116)(sigii(i),i=1,ntyp)
+       read (isidep,*,end=116,err=116)(chip(i),i=1,ntyp)
+       read (isidep,*,end=116,err=116)(alp(i),i=1,ntyp)
+
+c   30 read (isidep,*,end=116,err=116)((eps(i,j),j=i,ntyp),i=1,ntyp),
+c     &  (sigma0(i),i=1,ntyp),(sigii(i),i=1,ntyp),(chip(i),i=1,ntyp),
+c     &  (alp(i),i=1,ntyp)
 C For the GB potential convert sigma'**2 into chi'
       if (ipot.eq.4) then
        do i=1,ntyp
@@ -879,7 +1120,7 @@ c           augm(i,j)=0.5D0**(2*expon)*aa(i,j)
 C
 C Define the SC-p interaction constants (hard-coded; old style)
 C
-      do i=1,20
+      do i=1,ntyp
 C "Soft" SC-p repulsion (causes helices to be too flat, but facilitates
 C helix formation)
 c       aad(i,1)=0.3D0*4.0D0**12
@@ -917,7 +1158,7 @@ C
 
       if (lprint) then
         write (iout,*) "Parameters of SC-p interactions:"
-        do i=1,20
+        do i=1,ntyp
           write (iout,'(4f8.3,4e12.4)') eps_scp(i,1),rscp(i,1),
      &     eps_scp(i,2),rscp(i,2),aad(i,1),bad(i,1),aad(i,2),bad(i,2)
         enddo

diff --git a/source/unres/src_MD/readpdb.F b/source/unres/src_MD/readpdb.F
index 48e0abd..08c1c23 100644 (file)
--- a/source/unres/src_MD/readpdb.F
+++ b/source/unres/src_MD/readpdb.F
@@ -64,7 +64,7 @@ C Start new residue.
               ishift=ires-1
               if (res.ne.'GLY' .and. res.ne. 'ACE') then
                 ishift=ishift-1
-                itype(1)=21
+                itype(1)=ntyp1
               endif
               ibeg=0          
             endif
@@ -104,7 +104,7 @@ C Calculate the CM of the last side chain.
       nstart_sup=1
       if (itype(nres).ne.10) then
         nres=nres+1
-        itype(nres)=21
+        itype(nres)=ntyp1
         if (unres_pdb) then
 C 2/15/2013 by Adam: corrected insertion of the last dummy residue
           call refsys(nres-3,nres-2,nres-1,e1,e2,e3,fail)
@@ -133,7 +133,7 @@ C 2/15/2013 by Adam: corrected insertion of the last dummy residue
         c(j,nres+1)=c(j,1)
         c(j,2*nres)=c(j,nres)
       enddo
-      if (itype(1).eq.21) then
+      if (itype(1).eq.ntyp1) then
         nsup=nsup-1
         nstart_sup=2
         if (unres_pdb) then

diff --git a/source/unres/src_MD/readrtns.F b/source/unres/src_MD/readrtns.F
index b861fdb..02dffb0 100644 (file)
--- a/source/unres/src_MD/readrtns.F
+++ b/source/unres/src_MD/readrtns.F
@@ -972,9 +972,9 @@ c      print *,nres
 c      print '(20i4)',(itype(i),i=1,nres)
       do i=1,nres
 #ifdef PROCOR
-        if (itype(i).eq.21 .or. itype(i+1).eq.21) then
+        if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) then
 #else
-        if (itype(i).eq.21) then
+        if (itype(i).eq.ntyp1) then
 #endif
           itel(i)=0
 #ifdef PROCOR
@@ -1037,8 +1037,8 @@ C 8/13/98 Set limits to generating the dihedral angles
 #endif
       nct=nres
 cd      print *,'NNT=',NNT,' NCT=',NCT
-      if (itype(1).eq.21) nnt=2
-      if (itype(nres).eq.21) nct=nct-1
+      if (itype(1).eq.ntyp1) nnt=2
+      if (itype(nres).eq.ntyp1) nct=nct-1
       if (pdbref) then
         if(me.eq.king.or..not.out1file)
      &   write (iout,'(a,i3)') 'nsup=',nsup

diff --git a/source/unres/src_MD/sc_move.F b/source/unres/src_MD/sc_move.F
index b6837fd..02a329d 100644 (file)
--- a/source/unres/src_MD/sc_move.F
+++ b/source/unres/src_MD/sc_move.F
@@ -213,7 +213,7 @@ c     Define what is meant by "neighbouring side-chain"
 
 c     Don't do glycine or ends
       i=itype(res_pick)
-      if (i.eq.10 .or. i.eq.21) return
+      if (i.eq.10 .or. i.eq.ntyp1) return
 
 c     Freeze everything (later will relax only selected side-chains)
       mask_r=.true.

diff --git a/source/unres/src_MD/stochfric.F b/source/unres/src_MD/stochfric.F
index 74eda61..eac09bf 100644 (file)
--- a/source/unres/src_MD/stochfric.F
+++ b/source/unres/src_MD/stochfric.F
@@ -223,7 +223,7 @@ c Compute the stochastic forces acting on virtual-bond vectors.
         do j=1,3
           ff(j)=ff(j)+force(j,i)
         enddo
-        if (itype(i+1).ne.21) then
+        if (itype(i+1).ne.ntyp1) then
           do j=1,3
             stochforc(j,i)=stochforc(j,i)+force(j,i+nres+1)
             ff(j)=ff(j)+force(j,i+nres+1)
@@ -369,7 +369,7 @@ c  Load the friction coefficients corresponding to side chains
         ind=ind+1
         ii = ind+m
         iti=itype(i)
-        gamvec(ii)=gamsc(iti)
+        gamvec(ii)=gamsc(iabs(iti))
       enddo
       if (surfarea) call sdarea(gamvec)
 c      if (lprn) then

diff --git a/source/unres/src_MD/thread.F b/source/unres/src_MD/thread.F
index 9f169a0..f713744 100644 (file)
--- a/source/unres/src_MD/thread.F
+++ b/source/unres/src_MD/thread.F
@@ -146,14 +146,14 @@ cd      call fitsq(rms,c(1,nnt),cref(1,nnt),nct-nnt+1,przes,obr,
 cd             non_conv) 
 cd      write (iout,'(a,f10.5)') 
 cd   &  'Initial RMS deviation from reference structure:',rms
-        if (itype(nres).eq.21) then
+        if (itype(nres).eq.ntyp1) then
           do j=1,3
             dcj=c(j,nres-2)-c(j,nres-3)
             c(j,nres)=c(j,nres-1)+dcj
             c(j,2*nres)=c(j,nres)
           enddo
         endif
-        if (itype(1).eq.21) then
+        if (itype(1).eq.ntyp1) then
           do j=1,3
             dcj=c(j,4)-c(j,3)
             c(j,1)=c(j,2)-dcj

diff --git a/source/wham/src-M/CMakeLists.txt b/source/wham/src-M/CMakeLists.txt
index 2177570..c107311 100644 (file)
--- a/source/wham/src-M/CMakeLists.txt
+++ b/source/wham/src-M/CMakeLists.txt
@@ -118,11 +118,22 @@ if(UNRES_MD_FF STREQUAL "GAB" )
   # set preprocesor flags   
   set(CPPFLAGS "PROCOR  -DSPLITELE -DCRYST_BOND -DCRYST_THETA -DCRYST_SC  -DSCCORPDB" )
 
+<<<<<<< HEAD
+if(UNRES_MD_FF STREQUAL "GAB" )
+  # set preprocesor flags   
+  set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC  -DSCCORPDB" )
+
+=======
+>>>>>>> devel
 #=========================================
 #  Settings for E0LL2Y force field
 #=========================================
 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
   # set preprocesor flags   
+<<<<<<< HEAD
+  set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DSCCORPDB" )
+endif(UNRES_MD_FF STREQUAL "GAB")
+=======
   set(CPPFLAGS "PROCOR  -DSPLITELE -DSCCORPDB" )
 endif(UNRES_MD_FF STREQUAL "GAB")
 
@@ -130,6 +141,7 @@ endif(UNRES_MD_FF STREQUAL "GAB")
 # Additional flags
 #=========================================
 set(CPPFLAGS "${CPPFLAGS} -DUNRES -DISNAN") 
+>>>>>>> devel
 
 #=========================================
 # System specific flags

diff --git a/source/wham/src-M/COMMON.ALLPARM b/source/wham/src-M/COMMON.ALLPARM
index ba107a6..88b480f 100644 (file)
--- a/source/wham/src-M/COMMON.ALLPARM
+++ b/source/wham/src-M/COMMON.ALLPARM
@@ -3,42 +3,66 @@
      & vbldsc0_all(maxbondterm,ntyp,max_parm),
      & aksc_all(maxbondterm,ntyp,max_parm),
      & abond0_all(maxbondterm,ntyp,max_parm),
-     & a0thet_all(ntyp,max_parm),athet_all(2,ntyp,max_parm),
-     & bthet_all(2,ntyp,max_parm),polthet_all(0:3,ntyp,max_parm),
-     & gthet_all(3,ntyp,max_parm),theta0_all(ntyp,max_parm),
-     & sig0_all(ntyp,max_parm),sigc0_all(ntyp,max_parm),
-     & aa0thet_all(maxthetyp1,maxthetyp1,maxthetyp1,max_parm),
-     & aathet_all(maxtheterm,maxthetyp1,maxthetyp1,maxthetyp1,max_parm),
-     & bbthet_all(maxsingle,maxtheterm2,maxthetyp1,maxthetyp1,
-     & maxthetyp1,max_parm),
-     & ccthet_all(maxsingle,maxtheterm2,maxthetyp1,maxthetyp1,
-     & maxthetyp1,max_parm),
-     & ddthet_all(maxsingle,maxtheterm2,maxthetyp1,maxthetyp1,
-     & maxthetyp1,max_parm),
-     & eethet_all(maxsingle,maxtheterm2,maxthetyp1,maxthetyp1,
-     & maxthetyp1,max_parm),
-     & ffthet_all(maxdouble,maxdouble,maxtheterm3,maxthetyp1,maxthetyp1,
-     &  maxthetyp1,max_parm),
-     & ggthet_all(maxdouble,maxdouble,maxtheterm3,maxthetyp1,maxthetyp1,
-     &  maxthetyp1,max_parm),
+     & a0thet_all(-ntyp:ntyp,max_parm),
+     & athet_all(2,-ntyp:ntyp,-1:1,-1:1,max_parm),
+     & bthet_all(2,-ntyp:ntyp,-1:1,-1:1,max_parm),
+     & polthet_all(0:3,-ntyp:ntyp,max_parm),
+     & gthet_all(3,-ntyp:ntyp,max_parm),theta0_all(-ntyp:ntyp,max_parm),
+     & sig0_all(-ntyp:ntyp,max_parm),sigc0_all(-ntyp:ntyp,max_parm),
+     & aa0thet_all(-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,
+     & -maxthetyp1:maxthetyp1,2,max_parm),
+     & aathet_all(maxtheterm,-maxthetyp1:maxthetyp1,
+     & -maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2,max_parm),
+     & bbthet_all(maxsingle,maxtheterm2,-maxthetyp1:maxthetyp1,
+     & -maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2,max_parm),
+     & ccthet_all(maxsingle,maxtheterm2,-maxthetyp1:maxthetyp1,
+     &-maxthetyp1:maxthetyp1,
+     & -maxthetyp1:maxthetyp1,2,max_parm),
+     & ddthet_all(maxsingle,maxtheterm2,-maxthetyp1:maxthetyp1,
+     & -maxthetyp1:maxthetyp1,
+     & -maxthetyp1:maxthetyp1,2,max_parm),
+     & eethet_all(maxsingle,maxtheterm2,-maxthetyp1:maxthetyp1,
+     & -maxthetyp1:maxthetyp1,
+     & -maxthetyp1:maxthetyp1,2,max_parm),
+     & ffthet_all1(maxdouble,maxdouble,maxtheterm3,
+     & -maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,
+     &  -maxthetyp1:maxthetyp1,max_parm),
+     & ggthet_all1(maxdouble,maxdouble,maxtheterm3,
+     &  -maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,
+     &  -maxthetyp1:maxthetyp1,max_parm),
+     & ffthet_all2(maxdouble,maxdouble,maxtheterm3,
+     & -maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,
+     &  -maxthetyp1:maxthetyp1,max_parm),
+     & ggthet_all2(maxdouble,maxdouble,maxtheterm3,
+     &  -maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,
+     &  -maxthetyp1:maxthetyp1,max_parm),
      & dsc_all(ntyp1,max_parm),bsc_all(maxlob,ntyp,max_parm),
-     & censc_all(3,maxlob,ntyp,max_parm),
-     & gaussc_all(3,3,maxlob,ntyp,max_parm),dsc0_all(ntyp1,max_parm),
+     & censc_all(3,maxlob,-ntyp:ntyp,max_parm),
+     & gaussc_all(3,3,maxlob,-ntyp:ntyp,max_parm),
+     & dsc0_all(ntyp1,max_parm),
      & sc_parmin_all(65,ntyp,max_parm),
-     & v0_all(maxtor,maxtor,max_parm),
-     & v1_all(maxterm,maxtor,maxtor,max_parm),
-     & v2_all(maxterm,maxtor,maxtor,max_parm),
+     & v0_all(-maxtor:maxtor,-maxtor:maxtor,2,max_parm),
+     & v1_all(maxterm,-maxtor:maxtor,-maxtor:maxtor,2,max_parm),
+     & v2_all(maxterm,-maxtor:maxtor,-maxtor:maxtor,2,max_parm),
      & vlor1_all(maxlor,maxtor,maxtor,max_parm),
      & vlor2_all(maxlor,maxtor,maxtor,max_parm),
      & vlor3_all(maxlor,maxtor,maxtor,max_parm),
-     & v1c_all(2,maxtermd_1,maxtor,maxtor,maxtor,max_parm),
-     & v1s_all(2,maxtermd_1,maxtor,maxtor,maxtor,max_parm),
-     & v2c_all(maxtermd_2,maxtermd_2,maxtor,maxtor,maxtor,max_parm),
-     & v2s_all(maxtermd_2,maxtermd_2,maxtor,maxtor,maxtor,max_parm),
-     & b1_all(2,maxtor,max_parm),b2_all(2,maxtor,max_parm),
-     & cc_all(2,2,maxtor,max_parm),dd_all(2,2,maxtor,max_parm),
-     & ee_all(2,2,maxtor,max_parm),ctilde_all(2,2,maxtor,max_parm),
-     & dtilde_all(2,2,maxtor,max_parm),b1tilde_all(2,maxtor,max_parm),
+     & v1c_all(2,maxtermd_1,-maxtor:maxtor,-maxtor:maxtor,
+     & -maxtor:maxtor,2,max_parm),
+     & v1s_all(2,maxtermd_1,-maxtor:maxtor,-maxtor:maxtor,
+     & -maxtor:maxtor,2,max_parm),
+     & v2c_all(maxtermd_2,maxtermd_2,-maxtor:maxtor,
+     & -maxtor:maxtor,-maxtor:maxtor,2,max_parm),
+     & v2s_all(maxtermd_2,maxtermd_2,-maxtor:maxtor,-maxtor:maxtor,
+     & -maxtor:maxtor,2,max_parm),
+     & b1_all(2,-maxtor:maxtor,max_parm),
+     & b2_all(2,-maxtor:maxtor,max_parm),
+     & cc_all(2,2,-maxtor:maxtor,max_parm),
+     & dd_all(2,2,-maxtor:maxtor,max_parm),
+     & ee_all(2,2,-maxtor:maxtor,max_parm),
+     & ctilde_all(2,2,-maxtor:maxtor,max_parm),
+     & dtilde_all(2,2,-maxtor:maxtor,max_parm),
+     & b1tilde_all(2,-maxtor:maxtor,max_parm),
      & app_all(2,2,max_parm),bpp_all(2,2,max_parm),
      & ael6_all(2,2,max_parm),ael3_all(2,2,max_parm),
      & aad_all(ntyp,2,max_parm),bad_all(ntyp,2,max_parm),
@@ -49,20 +73,25 @@
      & alp_all(ntyp,max_parm),ebr_all(max_parm),d0cm_all(max_parm),
      & akcm_all(max_parm),akth_all(max_parm),akct_all(max_parm),
      & v1ss_all(max_parm),v2ss_all(max_parm),v3ss_all(max_parm),
-     & v1sccor_all(maxterm_sccor,ntyp,ntyp,max_parm),
-     & v2sccor_all(maxterm_sccor,ntyp,ntyp,max_parm)
-      integer nlob_all(ntyp1,max_parm),nlor_all(maxtor,maxtor,max_parm),
-     & nterm_all(maxtor,maxtor,max_parm),
-     & ntermd1_all(maxtor,maxtor,maxtor,max_parm),
-     & ntermd2_all(maxtor,maxtor,maxtor,max_parm),
+     & v1sccor_all(maxterm_sccor,3,-ntyp:ntyp,-ntyp:ntyp,max_parm),
+     & v2sccor_all(maxterm_sccor,3,-ntyp:ntyp,-ntyp:ntyp,max_parm)
+      integer nlob_all(ntyp1,max_parm),
+     & nlor_all(-maxtor:maxtor,-maxtor:maxtor,2,max_parm),
+     & nterm_all(-maxtor:maxtor,-maxtor:maxtor,2,max_parm),
+     & ntermd1_all(-maxtor:maxtor,-maxtor:maxtor,
+     & -maxtor:maxtor,2,max_parm),
+     & ntermd2_all(-maxtor:maxtor,-maxtor:maxtor,
+     & -maxtor:maxtor,2,max_parm),
      & nbondterm_all(ntyp,max_parm),nthetyp_all(max_parm),
-     & ithetyp_all(ntyp1,max_parm),ntheterm_all(max_parm),
+     & ithetyp_all(-ntyp1:ntyp1,max_parm),ntheterm_all(max_parm),
      & ntheterm2_all(max_parm),ntheterm3_all(max_parm),
      & nsingle_all(max_parm),ndouble_all(max_parm),
-     & nntheterm_all(max_parm),nterm_sccor_all(max_parm)
+     & nntheterm_all(max_parm),
+     &nterm_sccor_all(-ntyp:ntyp,-ntyp:ntyp,max_parm)
       common /allparm/ ww_all,vbldp0_all,akp_all,vbldsc0_all,aksc_all,
      & abond0_all,aa0thet_all,aathet_all,bbthet_all,ccthet_all,
-     & ddthet_all,eethet_all,ffthet_all,ggthet_all,
+     & ddthet_all,eethet_all,ffthet_all1,ggthet_all1,
+     & ffthet_all2,ggthet_all2,
      & a0thet_all,athet_all,bthet_all,polthet_all,gthet_all,theta0_all,
      & sig0_all,sigc0_all,dsc_all,bsc_all,censc_all,gaussc_all,dsc0_all,
      & sc_parmin_all,

diff --git a/source/wham/src-M/COMMON.VAR b/source/wham/src-M/COMMON.VAR
index ad412d0..326d6ec 100644 (file)
--- a/source/wham/src-M/COMMON.VAR
+++ b/source/wham/src-M/COMMON.VAR
@@ -2,14 +2,15 @@ C Store the geometric variables in the following COMMON block.
       integer ntheta,nphi,nside,nvar,ialph,ivar
       double precision theta,phi,alph,omeg,vbld,vbld_ref,
      &  theta_ref,phi_ref,alph_ref,omeg_ref,
-     &  costtab,sinttab,cost2tab,sint2tab,
+     &  costtab,sinttab,cost2tab,sint2tab,tauangle,omicron,
      &          xxtab,yytab,zztab
       common /var/ theta(maxres),phi(maxres),alph(maxres),omeg(maxres),
      &          vbld(2*maxres),
      &          costtab(maxres), sinttab(maxres), cost2tab(maxres),
      &          sint2tab(maxres),xxtab(maxres),yytab(maxres),
      &          zztab(maxres),
-     &          ialph(maxres,2),ivar(4*maxres2),ntheta,nphi,nside,nvar
+     &          ialph(maxres,2),ivar(4*maxres2),ntheta,nphi,nside,nvar,
+     &          omicron(2,maxres),tauangle(3,maxres)
 C Angles from experimental structure
       common /varref/ vbld_ref(maxres),
      &  theta_ref(maxres),phi_ref(maxres),

diff --git a/source/wham/src-M/DIMENSIONS b/source/wham/src-M/DIMENSIONS
index c41916e..154f3df 100644 (file)
--- a/source/wham/src-M/DIMENSIONS
+++ b/source/wham/src-M/DIMENSIONS
@@ -39,7 +39,7 @@ C Max. number of contacts per residue
       parameter (maxconts=maxres)
 C Number of AA types (at present only natural AA's will be handled
       integer ntyp,ntyp1
-      parameter (ntyp=20,ntyp1=ntyp+1)
+      parameter (ntyp=24,ntyp1=ntyp+1)
       integer nntyp
       parameter (nntyp=ntyp*(ntyp+1)/2)
 C Max. number of types of dihedral angles & multiplicity of torsional barriers
@@ -48,7 +48,7 @@ C and the number of terms in double torsionals
       parameter (maxtor=4,maxterm=10,maxlor=3,maxtermd_1=8,maxtermd_2=8)
 c Max number of torsional terms in SCCOR
       integer maxterm_sccor
-      parameter (maxterm_sccor=3)
+      parameter (maxterm_sccor=6)
 C Max. number of residue types and parameters in expressions for
 C virtual-bond angle bending potentials
       integer maxthetyp,maxthetyp1,maxtheterm,maxtheterm2,maxtheterm3,

diff --git a/source/wham/src-M/Makefile b/source/wham/src-M/Makefile
index 11aac6c..24b3056 100644 (file)
--- a/source/wham/src-M/Makefile
+++ b/source/wham/src-M/Makefile
@@ -1,12 +1,12 @@
 INSTALL_DIR = /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh
-BIN = ../bin
+BIN = ../../../bin
 CC = cc
 FC = ifort
 #OPT = -O3 -ip -w
 OPT = -g -CB
 FFLAGS = -c ${OPT} -I. -I./include_unres -I$(INSTALL_DIR)/include
 #FFLAGS = -c -g -C -I. -I./include_unres -I$(INSTALL_DIR)/include
-LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdrf.a 
+LIBS = -L$(INSTALL_DIR)/lib -lmpich ../../lib/xdrf/libxdrf.a 
 #LIBS = -L$(INSTALL_DIR)/lib_pgi -lmpich -lpmpich -Vaxlib
 #CPPFLAGS = -DMPI -DLINUX -DUNRES -DMOMENT -DCHECKGRAD -DPGI
 #CPPFLAGS = -DMPI -DLINUX -DUNRES -DCHECKGRAD -DPGI -DMYGETENV

diff --git a/source/wham/src-M/cartder.f b/source/wham/src-M/cartder.f
index ed14f18..693fd60 100644 (file)
--- a/source/wham/src-M/cartder.f
+++ b/source/wham/src-M/cartder.f
@@ -263,7 +263,7 @@ cd        print '(3f8.3)',(dcdv(k,ind1),k=1,3)
 * Derivatives in alpha and omega:
 *
       do i=2,nres-1
-       dsci=dsc(itype(i))
+       dsci=dsc(iabs(itype(i)))
        alphi=alph(i)
        omegi=omeg(i)
 cd      print *,'i=',i,' dsci=',dsci,' alphi=',alphi,' omegi=',omegi

diff --git a/source/wham/src-M/cinfo.f b/source/wham/src-M/cinfo.f
new file mode 100644 (file)
index 0000000..d497941
--- /dev/null
+++ b/source/wham/src-M/cinfo.f
@@ -0,0 +1,63 @@
+C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C
+C 0 0 702
+      subroutine cinfo
+      include 'COMMON.IOUNITS'
+      write(iout,*)'++++ Compile info ++++'
+      write(iout,*)'Version 0.0 build 702'
+      write(iout,*)'compiled Mon Dec  3 05:37:30 2012'
+      write(iout,*)'compiled by aks255@matrix.chem.cornell.edu'
+      write(iout,*)'OS name:    Linux '
+      write(iout,*)'OS release: 2.6.34.9-69.fc13.x86_64 '
+      write(iout,*)'OS version:',
+     & ' #1 SMP Tue May 3 09:23:03 UTC 2011 '
+      write(iout,*)'flags:'
+      write(iout,*)'INSTALL_DIR = /users/software/mpich-1.2.7p1_int...'
+      write(iout,*)'BIN = ../../../bin'
+      write(iout,*)'CC = cc'
+      write(iout,*)'FC = ifort'
+      write(iout,*)'OPT = -g -CB'
+      write(iout,*)'FFLAGS = -c ${OPT} -I. -I./include_unres -I$(IN...'
+      write(iout,*)'LIBS = -L$(INSTALL_DIR)/lib -lmpich ../../lib/x...'
+      write(iout,*)'CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DP...'
+      write(iout,*)'objects = \\'
+      write(iout,*)'   wham_multparm.o \\'
+      write(iout,*)'   bxread.o \\'
+      write(iout,*)'   xread.o \\'
+      write(iout,*)'   cxread.o \\'
+      write(iout,*)'   enecalc1.o \\'
+      write(iout,*)'   energy_p_new.o \\'
+      write(iout,*)'   gnmr1.o \\'
+      write(iout,*)'   initialize_p.o \\'
+      write(iout,*)'   molread_zs.o \\'
+      write(iout,*)'   openunits.o \\'
+      write(iout,*)'   readrtns.o \\'
+      write(iout,*)'   read_dist_constr.o \\'
+      write(iout,*)'   arcos.o \\'
+      write(iout,*)'   cartder.o \\'
+      write(iout,*)'   cartprint.o \\'
+      write(iout,*)'   chainbuild.o \\'
+      write(iout,*)'   geomout.o \\'
+      write(iout,*)'   icant.o \\'
+      write(iout,*)'   intcor.o \\'
+      write(iout,*)'   int_from_cart.o \\'
+      write(iout,*)'   make_ensemble1.o \\'
+      write(iout,*)'   matmult.o \\'
+      write(iout,*)'   misc.o \\'
+      write(iout,*)'   mygetenv.o \\'
+      write(iout,*)'   parmread.o \\'
+      write(iout,*)'   pinorm.o \\'
+      write(iout,*)'   printmat.o \\'
+      write(iout,*)'   proc_proc.o \\'
+      write(iout,*)'   rescode.o \\'
+      write(iout,*)'   setup_var.o \\'
+      write(iout,*)'   slices.o \\'
+      write(iout,*)'   store_parm.o \\'
+      write(iout,*)'   timing.o \\'
+      write(iout,*)'   wham_calc1.o'
+      write(iout,*)'objects_compar = \\'
+      write(iout,*)'        readrtns_compar.o \\'
+      write(iout,*)'        readpdb.o permut.o fitsq.o contact.o \\'
+      write(iout,*)'        elecont.o contfunc.o cont_frag.o conf_c...'
+      write(iout,*)'++++ End of compile info ++++'
+      return
+      end

diff --git a/source/wham/src-M/contact.f b/source/wham/src-M/contact.f
index 40ed61d..91de1d4 100644 (file)
--- a/source/wham/src-M/contact.f
+++ b/source/wham/src-M/contact.f
@@ -29,10 +29,10 @@
       endif
   110 format (a,'(',i3,')',9f8.3)
       do i=ist,ien-kkk
-        iti=itype(i)
+        iti=iabs(itype(i))
         if (iti.le.0 .or. iti.gt.ntyp) cycle
         do j=i+kkk,ien
-          itj=itype(j)
+          itj=iabs(itype(j))
           if (itj.le.0 .or. itj.gt.ntyp) cycle
           itypi=iti
           itypj=itj
@@ -94,7 +94,7 @@ c     &       csc
           it2=itype(i2)
           write (iout,'(i3,2x,a,i4,2x,a,i4,5f8.3,3f10.5)') 
      &     i,restyp(it1),i1,restyp(it2),i2,cscore(i),
-     &     sc_cutoff(it1,it2),ddsc(i),ddla(i),ddlb(i),
+     &     sc_cutoff(iabs(it1),iabs(it2)),ddsc(i),ddla(i),ddlb(i),
      &     omt1(i),omt2(i),omt12(i)
         enddo
       endif

diff --git a/source/wham/src-M/enecalc1.F b/source/wham/src-M/enecalc1.F
index 5ce2fff..8e4fa74 100644 (file)
--- a/source/wham/src-M/enecalc1.F
+++ b/source/wham/src-M/enecalc1.F
@@ -201,6 +201,11 @@ c        call pdbout(ii+1,beta_h(ib,ipar),efree,energia(0),0.0d0,rmsdev)
      &         " the value read in: ",energia(0),eini," point",
      &         iii+1,indstart(me1)+iii," T",
      &         1.0d0/(1.987D-3*beta_h(ib,ipar))
+c              call intout
+              call pdbout(indstart(me1)+iii,
+     & 1.0d0/(1.987D-3*beta_h(ib,ipar)),
+     &energia(0),eini,0.0d0,0.0d0)
+              call enerprint(energia(0),fT)
               errmsg_count=errmsg_count+1
               if (errmsg_count.gt.maxerrmsg_count) 
      &          write (iout,*) "Too many warning messages"
@@ -342,6 +347,7 @@ c------------------------------------------------------------------------------
       include "COMMON.ENERGIES"
       include "COMMON.COMPAR"
       include "COMMON.PROT"
+      include "COMMON.CONTACTS1"
       character*64 nazwa
       character*80 bxname,cxname
       character*64 bprotfile_temp
@@ -356,6 +362,7 @@ c------------------------------------------------------------------------------
       integer ilen,iroof
       external ilen,iroof
       integer ir,ib,iparm
+      integer isecstr(maxres)
       write (licz2,'(bz,i2.2)') islice
       call opentmp(islice,ientout,bprotfile_temp)
       write (iout,*) "bprotfile_temp ",bprotfile_temp
@@ -454,8 +461,12 @@ c        write (iout,*) iR,ib,iparm,eini,efree
         iscore=0
 c        write (iout,*) "Calling conf_compar",i
 c        call flush(iout)
+         anatemp= 1.0d0/(beta_h(ib,iparm)*1.987D-3)
         if (indpdb.gt.0) then
           call conf_compar(i,.false.,.true.)
+c        else
+c            call elecont(.false.,ncont,icont,nnt,nct)
+c            call secondary2(.false.,.false.,ncont,icont,isecstr)
         endif
 c        write (iout,*) "Exit conf_compar",i
 c        call flush(iout)
@@ -712,7 +723,7 @@ c------------------------------------------------------------------------------
       endif
       call int_from_cart1(.false.)
       do j=nnt+1,nct
-        if (itype(j-1).ne.21 .and. itype(j).ne.21 .and. 
+        if (itype(j-1).ne.ntyp1 .and. itype(j).ne.ntyp1 .and. 
      &    (vbld(j).lt.2.0d0 .or. vbld(j).gt.5.0d0)) then
           if (iprint.gt.0) 
      &    write (iout,*) "Bad CA-CA bond length",j," ",vbld(j),
@@ -737,8 +748,8 @@ c------------------------------------------------------------------------------
       enddo
       do j=nnt,nct
         itj=itype(j)
-        if (itype(j).ne.10 .and.itype(j).ne.21 .and. 
-     &     (vbld(nres+j)-dsc(itj)).gt.2.0d0) then
+        if (itype(j).ne.10 .and.itype(j).ne.ntyp1 .and. 
+     &     (vbld(nres+j)-dsc(iabs(itj))).gt.2.0d0) then
           if (iprint.gt.0) 
      &    write (iout,*) "Bad CA-SC bond length",j," ",vbld(nres+j),
      &     " for conformation",ii

diff --git a/source/wham/src-M/energy_p_new.F b/source/wham/src-M/energy_p_new.F
index bd7cbae..8f932cc 100644 (file)
--- a/source/wham/src-M/energy_p_new.F
+++ b/source/wham/src-M/energy_p_new.F
@@ -228,7 +228,6 @@ C
      &   +wturn3*fact(2)*gel_loc_turn3(i)
      &   +wturn6*fact(5)*gel_loc_turn6(i)
      &   +wel_loc*fact(2)*gel_loc_loc(i)
-     &   +wsccor*fact(1)*gsccor_loc(i)
       enddo
       endif
       return
@@ -368,9 +367,9 @@ cd    print *,'Entering ELJ nnt=',nnt,' nct=',nct,' expon=',expon
       evdw=0.0D0
       evdw_t=0.0d0
       do i=iatsc_s,iatsc_e
-        itypi=itype(i)
-        if (itypi.eq.21) cycle
-        itypi1=itype(i+1)
+        itypi=iabs(itype(i))
+        if (itypi.eq.ntyp1) cycle
+        itypi1=iabs(itype(i+1))
         xi=c(1,nres+i)
         yi=c(2,nres+i)
         zi=c(3,nres+i)
@@ -383,8 +382,8 @@ C
 cd        write (iout,*) 'i=',i,' iint=',iint,' istart=',istart(i,iint),
 cd   &                  'iend=',iend(i,iint)
           do j=istart(i,iint),iend(i,iint)
-            itypj=itype(j)
-            if (itypj.eq.21) cycle
+            itypj=iabs(itype(j))
+            if (itypj.eq.ntyp1) cycle
             xj=c(1,nres+j)-xi
             yj=c(2,nres+j)-yi
             zj=c(3,nres+j)-zi
@@ -541,9 +540,9 @@ c     print *,'Entering ELJK nnt=',nnt,' nct=',nct,' expon=',expon
       evdw=0.0D0
       evdw_t=0.0d0
       do i=iatsc_s,iatsc_e
-        itypi=itype(i)
-        if (itypi.eq.21) cycle
-        itypi1=itype(i+1)
+        itypi=iabs(itype(i))
+        if (itypi.eq.ntyp1) cycle
+        itypi1=iabs(itype(i+1))
         xi=c(1,nres+i)
         yi=c(2,nres+i)
         zi=c(3,nres+i)
@@ -552,8 +551,8 @@ C Calculate SC interaction energy.
 C
         do iint=1,nint_gr(i)
           do j=istart(i,iint),iend(i,iint)
-            itypj=itype(j)
-            if (itypj.eq.21) cycle
+            itypj=iabs(itype(j))
+            if (itypj.eq.ntyp1) cycle
             xj=c(1,nres+j)-xi
             yj=c(2,nres+j)-yi
             zj=c(3,nres+j)-zi
@@ -654,9 +653,9 @@ c     else
 c     endif
       ind=0
       do i=iatsc_s,iatsc_e
-        itypi=itype(i)
-        if (itypi.eq.21) cycle
-        itypi1=itype(i+1)
+        itypi=iabs(itype(i))
+        if (itypi.eq.ntyp1) cycle
+        itypi1=iabs(itype(i+1))
         xi=c(1,nres+i)
         yi=c(2,nres+i)
         zi=c(3,nres+i)
@@ -670,8 +669,8 @@ C
         do iint=1,nint_gr(i)
           do j=istart(i,iint),iend(i,iint)
             ind=ind+1
-            itypj=itype(j)
-            if (itypj.eq.21) cycle
+            itypj=iabs(itype(j))
+            if (itypj.eq.ntyp1) cycle
             dscj_inv=vbld_inv(j+nres)
             chi1=chi(itypi,itypj)
             chi2=chi(itypj,itypi)
@@ -792,9 +791,9 @@ c     print *,'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon
 c      if (icall.gt.0) lprn=.true.
       ind=0
       do i=iatsc_s,iatsc_e
-        itypi=itype(i)
-        if (itypi.eq.21) cycle
-        itypi1=itype(i+1)
+        itypi=iabs(itype(i))
+        if (itypi.eq.ntyp1) cycle
+        itypi1=iabs(itype(i+1))
         xi=c(1,nres+i)
         yi=c(2,nres+i)
         zi=c(3,nres+i)
@@ -808,8 +807,8 @@ C
         do iint=1,nint_gr(i)
           do j=istart(i,iint),iend(i,iint)
             ind=ind+1
-            itypj=itype(j)
-            if (itypj.eq.21) cycle
+            itypj=iabs(itype(j))
+            if (itypj.eq.ntyp1) cycle
             dscj_inv=vbld_inv(j+nres)
             sig0ij=sigma(itypi,itypj)
             chi1=chi(itypi,itypj)
@@ -942,9 +941,9 @@ c     print *,'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon
 c      if (icall.gt.0) lprn=.true.
       ind=0
       do i=iatsc_s,iatsc_e
-        itypi=itype(i)
-        if (itypi.eq.21) cycle
-        itypi1=itype(i+1)
+        itypi=iabs(itype(i))
+        if (itypi.eq.ntyp1) cycle
+        itypi1=iabs(itype(i+1))
         xi=c(1,nres+i)
         yi=c(2,nres+i)
         zi=c(3,nres+i)
@@ -958,8 +957,8 @@ C
         do iint=1,nint_gr(i)
           do j=istart(i,iint),iend(i,iint)
             ind=ind+1
-            itypj=itype(j)
-            if (itypj.eq.21) cycle
+            itypj=iabs(itype(j))
+            if (itypj.eq.ntyp1) cycle
             dscj_inv=vbld_inv(j+nres)
             sig0ij=sigma(itypi,itypj)
             r0ij=r0(itypi,itypj)
@@ -1853,7 +1852,7 @@ cd      write (iout,*) 'iatel_s=',iatel_s,' iatel_e=',iatel_e
         gcorr_loc(i)=0.0d0
       enddo
       do i=iatel_s,iatel_e
-        if (itype(i).eq.21 .or. itype(i+1).eq.21) cycle
+        if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) cycle
         if (itel(i).eq.0) goto 1215
         dxi=dc(1,i)
         dyi=dc(2,i)
@@ -1867,7 +1866,7 @@ cd      write (iout,*) 'iatel_s=',iatel_s,' iatel_e=',iatel_e
         num_conti=0
 c        write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i)
         do j=ielstart(i),ielend(i)
-          if (itype(j).eq.21 .or. itype(j+1).eq.21) cycle
+          if (itype(j).eq.ntyp1 .or. itype(j+1).eq.ntyp1) cycle
           if (itel(j).eq.0) goto 1216
           ind=ind+1
           iteli=itel(i)
@@ -1917,10 +1916,15 @@ C 12/26/95 - for the evaluation of multi-body H-bonding interactions
           ees0ij=4.0D0+fac*fac-3.0D0*(cosb*cosb+cosg*cosg)
           ees=ees+eesij
           evdw1=evdw1+evdwij
-cd          write(iout,'(2(2i3,2x),7(1pd12.4)/2(3(1pd12.4),5x)/)')
-cd     &      iteli,i,itelj,j,aaa,bbb,ael6i,ael3i,
-cd     &      1.0D0/dsqrt(rrmij),evdwij,eesij,
-cd     &      xmedi,ymedi,zmedi,xj,yj,zj
+c             write (iout,'(a6,2i5,0pf7.3,2i5,2e11.3)') 
+c     &'evdw1',i,j,evdwij
+c     &,iteli,itelj,aaa,evdw1
+
+c              write (iout,'(a6,2i5,0pf7.3)') 'ees',i,j,eesij
+c          write(iout,'(2(2i3,2x),7(1pd12.4)/2(3(1pd12.4),5x)/)')
+c     &      iteli,i,itelj,j,aaa,bbb,ael6i,ael3i,
+c     &      1.0D0/dsqrt(rrmij),evdwij,eesij,
+c     &      xmedi,ymedi,zmedi,xj,yj,zj
 C
 C Calculate contributions to the Cartesian gradient.
 C
@@ -2266,8 +2270,10 @@ C Check the loc-el terms by numerical integration
 C Contribution to the local-electrostatic energy coming from the i-j pair
           eel_loc_ij=a22*muij(1)+a23*muij(2)+a32*muij(3)
      &     +a33*muij(4)
-cd          write (iout,*) 'i',i,' j',j,' eel_loc_ij',eel_loc_ij
-cd          write (iout,*) a22,muij(1),a23,muij(2),a32,muij(3)
+c          write (iout,*) 'i',i,' j',j,' eel_loc_ij',eel_loc_ij
+c          write (iout,'(a6,2i5,0pf7.3)')
+c     &            'eelloc',i,j,eel_loc_ij
+c          write (iout,*) a22,muij(1),a23,muij(2),a32,muij(3)
           eel_loc=eel_loc+eel_loc_ij
 C Partial derivatives in virtual-bond dihedral angles gamma
           if (calc_grad) then
@@ -2603,7 +2609,7 @@ C Cartesian derivatives
      &      +0.5d0*(pizda(1,1)+pizda(2,2))
         enddo
         endif
-      else if (j.eq.i+3 .and. itype(i+2).ne.21) then
+      else if (j.eq.i+3 .and. itype(i+2).ne.ntyp1) then
 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
 C
 C               Fourth-order contributions
@@ -2804,7 +2810,7 @@ cd    print '(a)','Enter ESCP'
 c      write (iout,*) 'iatscp_s=',iatscp_s,' iatscp_e=',iatscp_e,
 c     &  ' scal14',scal14
       do i=iatscp_s,iatscp_e
-        if (itype(i).eq.21 .or. itype(i+1).eq.21) cycle
+        if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) cycle
         iteli=itel(i)
 c        write (iout,*) "i",i," iteli",iteli," nscp_gr",nscp_gr(i),
 c     &   " iscp",(iscpstart(i,j),iscpend(i,j),j=1,nscp_gr(i))
@@ -2816,8 +2822,8 @@ c     &   " iscp",(iscpstart(i,j),iscpend(i,j),j=1,nscp_gr(i))
         do iint=1,nscp_gr(i)
 
         do j=iscpstart(i,iint),iscpend(i,iint)
-          itypj=itype(j)
-          if (itypj.eq.21) cycle
+          itypj=iabs(itype(j))
+          if (itypj.eq.ntyp1) cycle
 C Uncomment following three lines for SC-p interactions
 c         xj=c(1,nres+j)-xi
 c         yj=c(2,nres+j)-yi
@@ -2836,7 +2842,9 @@ C Uncomment following three lines for Ca-p interactions
             evdw2_14=evdw2_14+e1+e2
           endif
           evdwij=e1+e2
-c          write (iout,*) i,j,evdwij
+c          write (iout,'(a6,2i5,0pf7.3,2i3,3e11.3)')
+c     &        'evdw2',i,j,evdwij,iteli,itypj,fac,aad(itypj,iteli),
+c     &       bad(itypj,iteli)
           evdw2=evdw2+evdwij
           if (calc_grad) then
 C
@@ -2927,7 +2935,8 @@ C iii and jjj point to the residues for which the distance is assigned.
         endif
 C 24/11/03 AL: SS bridges handled separately because of introducing a specific
 C    distance and angle dependent SS bond potential.
-        if (ii.gt.nres .and. itype(iii).eq.1 .and. itype(jjj).eq.1) then
+        if (ii.gt.nres .and. iabs(itype(iii)).eq.1 .and. 
+     & iabs(itype(jjj)).eq.1) then
           call ssbond_ene(iii,jjj,eij)
           ehpb=ehpb+2*eij
         else
@@ -2987,7 +2996,7 @@ C
       include 'COMMON.VAR'
       include 'COMMON.IOUNITS'
       double precision erij(3),dcosom1(3),dcosom2(3),gg(3)
-      itypi=itype(i)
+      itypi=iabs(itype(i))
       xi=c(1,nres+i)
       yi=c(2,nres+i)
       zi=c(3,nres+i)
@@ -2995,7 +3004,7 @@ C
       dyi=dc_norm(2,nres+i)
       dzi=dc_norm(3,nres+i)
       dsci_inv=dsc_inv(itypi)
-      itypj=itype(j)
+      itypj=iabs(itype(j))
       dscj_inv=dsc_inv(itypj)
       xj=c(1,nres+j)-xi
       yj=c(2,nres+j)-yi
@@ -3073,9 +3082,10 @@ c
       logical energy_dec /.false./
       double precision u(3),ud(3)
       estr=0.0d0
-      write (iout,*) "distchainmax",distchainmax
+      estr1=0.0d0
+c      write (iout,*) "distchainmax",distchainmax
       do i=nnt+1,nct
-        if (itype(i-1).eq.21 .or. itype(i).eq.21) then
+        if (itype(i-1).eq.ntyp1 .or. itype(i).eq.ntyp1) then
           estr1=estr1+gnmr1(vbld(i),-1.0d0,distchainmax)
           do j=1,3
           gradb(j,i-1)=gnmr1prim(vbld(i),-1.0d0,distchainmax)
@@ -3094,13 +3104,13 @@ c          write (iout,*) i,vbld(i),vbldp0,diff,AKP*diff*diff
         endif
 
       enddo
-      estr=0.5d0*AKP*estr
+      estr=0.5d0*AKP*estr+estr1
 c
 c 09/18/07 AL: multimodal bond potential based on AM1 CA-SC PMF's included
 c
       do i=nnt,nct
-        iti=itype(i)
-        if (iti.ne.10 .and. iti.ne.21) then
+        iti=iabs(itype(i))
+        if (iti.ne.10 .and. iti.ne.ntyp1) then
           nbi=nbondterm(iti)
           if (nbi.eq.1) then
             diff=vbld(i+nres)-vbldsc0(1,iti)
@@ -3176,11 +3186,24 @@ c      write (iout,*) "nres",nres
 c     write (*,'(a,i2)') 'EBEND ICG=',icg
 c      write (iout,*) ithet_start,ithet_end
       do i=ithet_start,ithet_end
-        if (itype(i-1).eq.21) cycle
+        if (itype(i-1).eq.ntyp1) cycle
 C Zero the energy function and its derivative at 0 or pi.
         call splinthet(theta(i),0.5d0*delta,ss,ssd)
         it=itype(i-1)
-        if (i.gt.3 .and. itype(i-2).ne.21) then
+        ichir1=isign(1,itype(i-2))
+        ichir2=isign(1,itype(i))
+         if (itype(i-2).eq.10) ichir1=isign(1,itype(i-1))
+         if (itype(i).eq.10) ichir2=isign(1,itype(i-1))
+         if (itype(i-1).eq.10) then
+          itype1=isign(10,itype(i-2))
+          ichir11=isign(1,itype(i-2))
+          ichir12=isign(1,itype(i-2))
+          itype2=isign(10,itype(i))
+          ichir21=isign(1,itype(i))
+          ichir22=isign(1,itype(i))
+         endif
+
+        if (i.gt.3 .and. itype(i-2).ne.ntyp1) then
 #ifdef OSF
           phii=phi(i)
           icrc=0
@@ -3195,7 +3218,7 @@ C Zero the energy function and its derivative at 0 or pi.
           y(1)=0.0D0
           y(2)=0.0D0
         endif
-        if (i.lt.nres .and. itype(i).ne.21) then
+        if (i.lt.nres .and. itype(i).ne.ntyp1) then
 #ifdef OSF
           phii1=phi(i+1)
           icrc=0
@@ -3217,8 +3240,12 @@ C dependent on the adjacent virtual-bond-valence angles (gamma1 & gamma2).
 C In following comments this theta will be referred to as t_c.
         thet_pred_mean=0.0d0
         do k=1,2
-          athetk=athet(k,it)
-          bthetk=bthet(k,it)
+            athetk=athet(k,it,ichir1,ichir2)
+            bthetk=bthet(k,it,ichir1,ichir2)
+          if (it.eq.10) then
+             athetk=athet(k,itype1,ichir11,ichir12)
+             bthetk=bthet(k,itype2,ichir21,ichir22)
+          endif
           thet_pred_mean=thet_pred_mean+athetk*y(k)+bthetk*z(k)
         enddo
 c        write (iout,*) "thet_pred_mean",thet_pred_mean
@@ -3226,8 +3253,16 @@ c        write (iout,*) "thet_pred_mean",thet_pred_mean
         thet_pred_mean=thet_pred_mean*ss+a0thet(it)
 c        write (iout,*) "thet_pred_mean",thet_pred_mean
 C Derivatives of the "mean" values in gamma1 and gamma2.
-        dthetg1=(-athet(1,it)*y(2)+athet(2,it)*y(1))*ss
-        dthetg2=(-bthet(1,it)*z(2)+bthet(2,it)*z(1))*ss
+        dthetg1=(-athet(1,it,ichir1,ichir2)*y(2)
+     &+athet(2,it,ichir1,ichir2)*y(1))*ss
+         dthetg2=(-bthet(1,it,ichir1,ichir2)*z(2)
+     &          +bthet(2,it,ichir1,ichir2)*z(1))*ss
+         if (it.eq.10) then
+      dthetg1=(-athet(1,itype1,ichir11,ichir12)*y(2)
+     &+athet(2,itype1,ichir11,ichir12)*y(1))*ss
+        dthetg2=(-bthet(1,itype2,ichir21,ichir22)*z(2)
+     &         +bthet(2,itype2,ichir21,ichir22)*z(1))*ss
+         endif
         if (theta(i).gt.pi-delta) then
           call theteng(pi-delta,thet_pred_mean,theta0(it),f0,fprim0,
      &         E_tc0)
@@ -3398,24 +3433,26 @@ C
       etheta=0.0D0
 c      write (iout,*) "ithetyp",(ithetyp(i),i=1,ntyp1)
       do i=ithet_start,ithet_end
-        if (itype(i-1).eq.21) cycle
+        if (itype(i-1).eq.ntyp1) cycle
+        if (iabs(itype(i+1)).eq.20) iblock=2
+        if (iabs(itype(i+1)).ne.20) iblock=1
         dethetai=0.0d0
         dephii=0.0d0
         dephii1=0.0d0
         theti2=0.5d0*theta(i)
-        ityp2=ithetyp(itype(i-1))
+        ityp2=ithetyp((itype(i-1)))
         do k=1,nntheterm
           coskt(k)=dcos(k*theti2)
           sinkt(k)=dsin(k*theti2)
         enddo
-        if (i.gt.3 .and. itype(i-2).ne.21) then
+        if (i.gt.3 .and. itype(i-2).ne.ntyp1) then
 #ifdef OSF
           phii=phi(i)
           if (phii.ne.phii) phii=150.0
 #else
           phii=phi(i)
 #endif
-          ityp1=ithetyp(itype(i-2))
+          ityp1=ithetyp((itype(i-2)))
           do k=1,nsingle
             cosph1(k)=dcos(k*phii)
             sinph1(k)=dsin(k*phii)
@@ -3428,7 +3465,7 @@ c      write (iout,*) "ithetyp",(ithetyp(i),i=1,ntyp1)
             sinph1(k)=0.0d0
           enddo 
         endif
-        if (i.lt.nres .and. itype(i).ne.21) then
+        if (i.lt.nres .and. itype(i).ne.ntyp1) then
 #ifdef OSF
           phii1=phi(i+1)
           if (phii1.ne.phii1) phii1=150.0
@@ -3436,7 +3473,7 @@ c      write (iout,*) "ithetyp",(ithetyp(i),i=1,ntyp1)
 #else
           phii1=phi(i+1)
 #endif
-          ityp3=ithetyp(itype(i))
+          ityp3=ithetyp((itype(i)))
           do k=1,nsingle
             cosph2(k)=dcos(k*phii1)
             sinph2(k)=dsin(k*phii1)
@@ -3452,7 +3489,7 @@ c      write (iout,*) "ithetyp",(ithetyp(i),i=1,ntyp1)
 c        write (iout,*) "i",i," ityp1",itype(i-2),ityp1,
 c     &   " ityp2",itype(i-1),ityp2," ityp3",itype(i),ityp3
 c        call flush(iout)
-        ethetai=aa0thet(ityp1,ityp2,ityp3)
+        ethetai=aa0thet(ityp1,ityp2,ityp3,iblock)
         do k=1,ndouble
           do l=1,k-1
             ccl=cosph1(l)*cosph2(k-l)
@@ -3474,11 +3511,12 @@ c        call flush(iout)
         enddo
         endif
         do k=1,ntheterm
-          ethetai=ethetai+aathet(k,ityp1,ityp2,ityp3)*sinkt(k)
-          dethetai=dethetai+0.5d0*k*aathet(k,ityp1,ityp2,ityp3)
+          ethetai=ethetai+aathet(k,ityp1,ityp2,ityp3,iblock)*sinkt(k)
+          dethetai=dethetai+0.5d0*k*aathet(k,ityp1,ityp2,ityp3,iblock)
      &      *coskt(k)
           if (lprn)
-     &    write (iout,*) "k",k," aathet",aathet(k,ityp1,ityp2,ityp3),
+     &    write (iout,*) "k",k,"
+     &      aathet",aathet(k,ityp1,ityp2,ityp3,iblock),
      &     " ethetai",ethetai
         enddo
         if (lprn) then
@@ -3497,24 +3535,24 @@ c        call flush(iout)
         endif
         do m=1,ntheterm2
           do k=1,nsingle
-            aux=bbthet(k,m,ityp1,ityp2,ityp3)*cosph1(k)
-     &         +ccthet(k,m,ityp1,ityp2,ityp3)*sinph1(k)
-     &         +ddthet(k,m,ityp1,ityp2,ityp3)*cosph2(k)
-     &         +eethet(k,m,ityp1,ityp2,ityp3)*sinph2(k)
+            aux=bbthet(k,m,ityp1,ityp2,ityp3,iblock)*cosph1(k)
+     &         +ccthet(k,m,ityp1,ityp2,ityp3,iblock)*sinph1(k)
+     &         +ddthet(k,m,ityp1,ityp2,ityp3,iblock)*cosph2(k)
+     &         +eethet(k,m,ityp1,ityp2,ityp3,iblock)*sinph2(k)
             ethetai=ethetai+sinkt(m)*aux
             dethetai=dethetai+0.5d0*m*aux*coskt(m)
             dephii=dephii+k*sinkt(m)*(
-     &          ccthet(k,m,ityp1,ityp2,ityp3)*cosph1(k)-
-     &          bbthet(k,m,ityp1,ityp2,ityp3)*sinph1(k))
+     &          ccthet(k,m,ityp1,ityp2,ityp3,iblock)*cosph1(k)-
+     &          bbthet(k,m,ityp1,ityp2,ityp3,iblock)*sinph1(k))
             dephii1=dephii1+k*sinkt(m)*(
-     &          eethet(k,m,ityp1,ityp2,ityp3)*cosph2(k)-
-     &          ddthet(k,m,ityp1,ityp2,ityp3)*sinph2(k))
+     &          eethet(k,m,ityp1,ityp2,ityp3,iblock)*cosph2(k)-
+     &          ddthet(k,m,ityp1,ityp2,ityp3,iblock)*sinph2(k))
             if (lprn)
      &      write (iout,*) "m",m," k",k," bbthet",
-     &         bbthet(k,m,ityp1,ityp2,ityp3)," ccthet",
-     &         ccthet(k,m,ityp1,ityp2,ityp3)," ddthet",
-     &         ddthet(k,m,ityp1,ityp2,ityp3)," eethet",
-     &         eethet(k,m,ityp1,ityp2,ityp3)," ethetai",ethetai
+     &         bbthet(k,m,ityp1,ityp2,ityp3,iblock)," ccthet",
+     &         ccthet(k,m,ityp1,ityp2,ityp3,iblock)," ddthet",
+     &         ddthet(k,m,ityp1,ityp2,ityp3,iblock)," eethet",
+     &         eethet(k,m,ityp1,ityp2,ityp3,iblock)," ethetai",ethetai
           enddo
         enddo
         if (lprn)
@@ -3522,28 +3560,29 @@ c        call flush(iout)
         do m=1,ntheterm3
           do k=2,ndouble
             do l=1,k-1
-              aux=ffthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)+
-     &            ffthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l)+
-     &            ggthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)+
-     &            ggthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)
+              aux=ffthet(l,k,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(l,k)+
+     &            ffthet(k,l,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(k,l)+
+     &            ggthet(l,k,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(l,k)+
+     &            ggthet(k,l,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(k,l)
               ethetai=ethetai+sinkt(m)*aux
               dethetai=dethetai+0.5d0*m*coskt(m)*aux
               dephii=dephii+l*sinkt(m)*(
-     &           -ffthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)-
-     &            ffthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)+
-     &            ggthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)+
-     &            ggthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l))
+     &           -ffthet(l,k,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(l,k)-
+     &            ffthet(k,l,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(k,l)+
+     &            ggthet(l,k,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(l,k)+
+     &            ggthet(k,l,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(k,l))
               dephii1=dephii1+(k-l)*sinkt(m)*(
-     &           -ffthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)+
-     &            ffthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)+
-     &            ggthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)-
-     &            ggthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l))
+     &           -ffthet(l,k,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(l,k)+
+     &            ffthet(k,l,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(k,l)+
+     &            ggthet(l,k,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(l,k)-
+     &            ggthet(k,l,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(k,l))
               if (lprn) then
               write (iout,*) "m",m," k",k," l",l," ffthet",
-     &            ffthet(l,k,m,ityp1,ityp2,ityp3),
-     &            ffthet(k,l,m,ityp1,ityp2,ityp3)," ggthet",
-     &            ggthet(l,k,m,ityp1,ityp2,ityp3),
-     &            ggthet(k,l,m,ityp1,ityp2,ityp3)," ethetai",ethetai
+     &            ffthet(l,k,m,ityp1,ityp2,ityp3,iblock),
+     &            ffthet(k,l,m,ityp1,ityp2,ityp3,iblock)," ggthet",
+     &            ggthet(l,k,m,ityp1,ityp2,ityp3,iblock),
+     &            ggthet(k,l,m,ityp1,ityp2,ityp3,iblock),
+     &            " ethetai",ethetai
               write (iout,*) cosph1ph2(l,k)*sinkt(m),
      &            cosph1ph2(k,l)*sinkt(m),
      &            sinph1ph2(l,k)*sinkt(m),sinph1ph2(k,l)*sinkt(m)
@@ -3589,9 +3628,9 @@ C ALPHA and OMEGA.
 c     write (iout,'(a)') 'ESC'
       do i=loc_start,loc_end
         it=itype(i)
-        if (it.eq.21) cycle
+        if (it.eq.ntyp1) cycle
         if (it.eq.10) goto 1
-        nlobit=nlob(it)
+        nlobit=nlob(iabs(it))
 c       print *,'i=',i,' it=',it,' nlobit=',nlobit
 c       write (iout,*) 'i=',i,' ssa=',ssa,' ssad=',ssad
         theti=theta(i+1)-pipol
@@ -3746,7 +3785,7 @@ C Compute the contribution to SC energy and derivatives
         do iii=-1,1
 
           do j=1,nlobit
-            expfac=dexp(bsc(j,it)-0.5D0*contr(j,iii)+emin)
+            expfac=dexp(bsc(j,iabs(it))-0.5D0*contr(j,iii)+emin)
 cd          print *,'j=',j,' expfac=',expfac
             escloc_i=escloc_i+expfac
             do k=1,3
@@ -3827,7 +3866,7 @@ C Compute the contribution to SC energy and derivatives
 
       dersc12=0.0d0
       do j=1,nlobit
-        expfac=dexp(bsc(j,it)-0.5D0*contr(j)+emin)
+        expfac=dexp(bsc(j,iabs(it))-0.5D0*contr(j)+emin)
         escloc_i=escloc_i+expfac
         do k=1,2
           dersc(k)=dersc(k)+Ax(k,j)*expfac
@@ -3882,7 +3921,7 @@ C
       delta=0.02d0*pi
       escloc=0.0D0
       do i=loc_start,loc_end
-        if (itype(i).eq.21) cycle
+        if (itype(i).eq.ntyp1) cycle
         costtab(i+1) =dcos(theta(i+1))
         sinttab(i+1) =dsqrt(1-costtab(i+1)*costtab(i+1))
         cost2tab(i+1)=dsqrt(0.5d0*(1.0d0+costtab(i+1)))
@@ -3891,7 +3930,7 @@ C
         cosfac=dsqrt(cosfac2)
         sinfac2=0.5d0/(1.0d0-costtab(i+1))
         sinfac=dsqrt(sinfac2)
-        it=itype(i)
+        it=iabs(itype(i))
         if (it.eq.10) goto 1
 c
 C  Compute the axes of tghe local cartesian coordinates system; store in
@@ -3909,7 +3948,7 @@ C     &   dc_norm(3,i+nres)
           y_prime(j) = (dc_norm(j,i) + dc_norm(j,i-1))*sinfac
         enddo
         do j = 1,3
-          z_prime(j) = -uz(j,i-1)
+          z_prime(j) = -uz(j,i-1)*dsign(1.0d0,dfloat(itype(i)))
         enddo     
 c       write (2,*) "i",i
 c       write (2,*) "x_prime",(x_prime(j),j=1,3)
@@ -3941,7 +3980,7 @@ C
 C Compute the energy of the ith side cbain
 C
 c        write (2,*) "xx",xx," yy",yy," zz",zz
-        it=itype(i)
+        it=iabs(itype(i))
         do j = 1,65
           x(j) = sc_parmin(j,it) 
         enddo
@@ -3949,7 +3988,7 @@ c        write (2,*) "xx",xx," yy",yy," zz",zz
 Cc diagnostics - remove later
         xx1 = dcos(alph(2))
         yy1 = dsin(alph(2))*dcos(omeg(2))
-        zz1 = -dsin(alph(2))*dsin(omeg(2))
+        zz1 = -dsign(1.0d0,itype(i))*dsin(alph(2))*dsin(omeg(2))
         write(2,'(3f8.1,3f9.3,1x,3f9.3)') 
      &    alph(2)*rad2deg,omeg(2)*rad2deg,theta(3)*rad2deg,xx,yy,zz,
      &    xx1,yy1,zz1
@@ -3992,6 +4031,8 @@ c     &   dscp1,dscp2,sumene
 c        sumene = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
         escloc = escloc + sumene
 c        write (2,*) "escloc",escloc
+c        write (2,*) "i",i," escloc",sumene,escloc,it,itype(i),
+c     &  zz,xx,yy
         if (.not. calc_grad) goto 1
 #ifdef DEBUG
 C
@@ -4120,8 +4161,10 @@ c     &   (dC_norm(j,i-1),j=1,3)," vbld_inv",vbld_inv(i+1),vbld_inv(i)
          dZZ_Ci1(k)=0.0d0
          dZZ_Ci(k)=0.0d0
          do j=1,3
-           dZZ_Ci(k)=dZZ_Ci(k)-uzgrad(j,k,2,i-1)*dC_norm(j,i+nres)
-           dZZ_Ci1(k)=dZZ_Ci1(k)-uzgrad(j,k,1,i-1)*dC_norm(j,i+nres)
+           dZZ_Ci(k)=dZZ_Ci(k)-uzgrad(j,k,2,i-1)
+     & *dsign(1.0d0,dfloat(itype(i)))*dC_norm(j,i+nres)
+           dZZ_Ci1(k)=dZZ_Ci1(k)-uzgrad(j,k,1,i-1)
+     &  *dsign(1.0d0,dfloat(itype(i)))*dC_norm(j,i+nres)
          enddo
           
          dXX_XYZ(k)=vbld_inv(i+nres)*(x_prime(k)-xx*dC_norm(k,i+nres))
@@ -4273,8 +4316,8 @@ C Set lprn=.true. for debugging
 c      lprn=.true.
       etors=0.0D0
       do i=iphi_start,iphi_end
-        if (itype(i-2).eq.21 .or. itype(i-1).eq.21
-     &      .or. itype(i).eq.21) cycle
+        if (itype(i-2).eq.ntyp1 .or. itype(i-1).eq.ntyp1
+     &      .or. itype(i).eq.ntyp1) cycle
        itori=itortyp(itype(i-2))
        itori1=itortyp(itype(i-1))
         phii=phi(i)
@@ -4358,17 +4401,22 @@ C Set lprn=.true. for debugging
 c      lprn=.true.
       etors=0.0D0
       do i=iphi_start,iphi_end
-        if (itype(i-2).eq.21 .or. itype(i-1).eq.21
-     &       .or. itype(i).eq.21) cycle
+        if (itype(i-2).eq.ntyp1 .or. itype(i-1).eq.ntyp1
+     &       .or. itype(i).eq.ntyp1) cycle
         if (itel(i-2).eq.0 .or. itel(i-1).eq.0) goto 1215
+         if (iabs(itype(i)).eq.20) then
+         iblock=2
+         else
+         iblock=1
+         endif
         itori=itortyp(itype(i-2))
         itori1=itortyp(itype(i-1))
         phii=phi(i)
         gloci=0.0D0
 C Regular cosine and sine terms
-        do j=1,nterm(itori,itori1)
-          v1ij=v1(j,itori,itori1)
-          v2ij=v2(j,itori,itori1)
+        do j=1,nterm(itori,itori1,iblock)
+          v1ij=v1(j,itori,itori1,iblock)
+          v2ij=v2(j,itori,itori1,iblock)
           cosphi=dcos(j*phii)
           sinphi=dsin(j*phii)
           etors=etors+v1ij*cosphi+v2ij*sinphi
@@ -4381,22 +4429,24 @@ C          [v2 cos(phi/2)+v3 sin(phi/2)]^2 + 1
 C
         cosphi=dcos(0.5d0*phii)
         sinphi=dsin(0.5d0*phii)
-        do j=1,nlor(itori,itori1)
+        do j=1,nlor(itori,itori1,iblock)
           vl1ij=vlor1(j,itori,itori1)
           vl2ij=vlor2(j,itori,itori1)
           vl3ij=vlor3(j,itori,itori1)
           pom=vl2ij*cosphi+vl3ij*sinphi
           pom1=1.0d0/(pom*pom+1.0d0)
           etors=etors+vl1ij*pom1
+c          if (energy_dec) etors_ii=etors_ii+
+c     &                vl1ij*pom1
           pom=-pom*pom1*pom1
           gloci=gloci+vl1ij*(vl3ij*cosphi-vl2ij*sinphi)*pom
         enddo
 C Subtract the constant term
-        etors=etors-v0(itori,itori1)
+        etors=etors-v0(itori,itori1,iblock)
         if (lprn)
      &  write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
      &  restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
-     &  (v1(j,itori,itori1),j=1,6),(v2(j,itori,itori1),j=1,6)
+     &  (v1(j,itori,itori1,1),j=1,6),(v2(j,itori,itori1,1),j=1,6)
         gloc(i-3,icg)=gloc(i-3,icg)+wtor*fact*gloci
 c       write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg)
  1215   continue
@@ -4452,8 +4502,8 @@ C Set lprn=.true. for debugging
 c     lprn=.true.
       etors_d=0.0D0
       do i=iphi_start,iphi_end-1
-        if (itype(i-2).eq.21 .or. itype(i-1).eq.21
-     &      .or. itype(i).eq.21 .or. itype(i+1).eq.21) cycle
+        if (itype(i-2).eq.ntyp1.or. itype(i-1).eq.ntyp1
+     &      .or. itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) cycle
         if (itel(i-2).eq.0 .or. itel(i-1).eq.0 .or. itel(i).eq.0) 
      &     goto 1215
         itori=itortyp(itype(i-2))
@@ -4463,12 +4513,14 @@ c     lprn=.true.
         phii1=phi(i+1)
         gloci1=0.0D0
         gloci2=0.0D0
+        iblock=1
+        if (iabs(itype(i+1)).eq.20) iblock=2
 C Regular cosine and sine terms
-        do j=1,ntermd_1(itori,itori1,itori2)
-          v1cij=v1c(1,j,itori,itori1,itori2)
-          v1sij=v1s(1,j,itori,itori1,itori2)
-          v2cij=v1c(2,j,itori,itori1,itori2)
-          v2sij=v1s(2,j,itori,itori1,itori2)
+        do j=1,ntermd_1(itori,itori1,itori2,iblock)
+          v1cij=v1c(1,j,itori,itori1,itori2,iblock)
+          v1sij=v1s(1,j,itori,itori1,itori2,iblock)
+          v2cij=v1c(2,j,itori,itori1,itori2,iblock)
+          v2sij=v1s(2,j,itori,itori1,itori2,iblock)
           cosphi1=dcos(j*phii)
           sinphi1=dsin(j*phii)
           cosphi2=dcos(j*phii1)
@@ -4478,12 +4530,12 @@ C Regular cosine and sine terms
           gloci1=gloci1+j*(v1sij*cosphi1-v1cij*sinphi1)
           gloci2=gloci2+j*(v2sij*cosphi2-v2cij*sinphi2)
         enddo
-        do k=2,ntermd_2(itori,itori1,itori2)
+        do k=2,ntermd_2(itori,itori1,itori2,iblock)
           do l=1,k-1
-            v1cdij = v2c(k,l,itori,itori1,itori2)
-            v2cdij = v2c(l,k,itori,itori1,itori2)
-            v1sdij = v2s(k,l,itori,itori1,itori2)
-            v2sdij = v2s(l,k,itori,itori1,itori2)
+            v1cdij = v2c(k,l,itori,itori1,itori2,iblock)
+            v2cdij = v2c(l,k,itori,itori1,itori2,iblock)
+            v1sdij = v2s(k,l,itori,itori1,itori2,iblock)
+            v2sdij = v2s(l,k,itori,itori1,itori2,iblock)
             cosphi1p2=dcos(l*phii+(k-l)*phii1)
             cosphi1m2=dcos(l*phii-(k-l)*phii1)
             sinphi1p2=dsin(l*phii+(k-l)*phii1)
@@ -4493,7 +4545,7 @@ C Regular cosine and sine terms
             gloci1=gloci1+l*(v1sdij*cosphi1p2+v2sdij*cosphi1m2
      &        -v1cdij*sinphi1p2-v2cdij*sinphi1m2)
             gloci2=gloci2+(k-l)*(v1sdij*cosphi1p2-v2sdij*cosphi1m2
-     &        -v1cdij*sinphi1p2+v2cdij*sinphi1m2) 
+     &        -v1cdij*sinphi1p2+v2cdij*sinphi1m2)
           enddo
         enddo
         gloc(i-3,icg)=gloc(i-3,icg)+wtor_d*fact2*gloci1
@@ -4532,26 +4584,49 @@ C Set lprn=.true. for debugging
 c      lprn=.true.
 c      write (iout,*) "EBACK_SC_COR",iphi_start,iphi_end,nterm_sccor
       esccor=0.0D0
-      do i=iphi_start,iphi_end
-        if (itype(i-2).eq.21 .or. itype(i-1).eq.21) cycle
+      do i=itau_start,itau_end
+        if ((itype(i-2).eq.ntyp1).or.(itype(i-1).eq.ntyp1)) cycle
         esccor_ii=0.0D0
-        itori=itype(i-2)
-        itori1=itype(i-1)
+        isccori=isccortyp(itype(i-2))
+        isccori1=isccortyp(itype(i-1))
         phii=phi(i)
+        do intertyp=1,3 !intertyp
+cc Added 09 May 2012 (Adasko)
+cc  Intertyp means interaction type of backbone mainchain correlation: 
+c   1 = SC...Ca...Ca...Ca
+c   2 = Ca...Ca...Ca...SC
+c   3 = SC...Ca...Ca...SCi
         gloci=0.0D0
-        do j=1,nterm_sccor
-          v1ij=v1sccor(j,itori,itori1)
-          v2ij=v2sccor(j,itori,itori1)
-          cosphi=dcos(j*phii)
-          sinphi=dsin(j*phii)
-          esccor=esccor+v1ij*cosphi+v2ij*sinphi
-          gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
-        enddo
+        if (((intertyp.eq.3).and.((itype(i-2).eq.10).or.
+     &      (itype(i-1).eq.10).or.(itype(i-2).eq.ntyp1).or.
+     &      (itype(i-1).eq.ntyp1)))
+     &    .or. ((intertyp.eq.1).and.((itype(i-2).eq.10)
+     &     .or.(itype(i-2).eq.ntyp1).or.(itype(i-1).eq.ntyp1)
+     &     .or.(itype(i).eq.ntyp1)))
+     &    .or.((intertyp.eq.2).and.((itype(i-1).eq.10).or.
+     &      (itype(i-1).eq.ntyp1).or.(itype(i-2).eq.ntyp1).or.
+     &      (itype(i-3).eq.ntyp1)))) cycle
+        if ((intertyp.eq.2).and.(i.eq.4).and.(itype(1).eq.ntyp1)) cycle
+        if ((intertyp.eq.1).and.(i.eq.nres).and.(itype(nres).eq.ntyp1))
+     & cycle
+       do j=1,nterm_sccor(isccori,isccori1)
+          v1ij=v1sccor(j,intertyp,isccori,isccori1)
+          v2ij=v2sccor(j,intertyp,isccori,isccori1)
+          cosphi=dcos(j*tauangle(intertyp,i))
+          sinphi=dsin(j*tauangle(intertyp,i))
+           esccor=esccor+v1ij*cosphi+v2ij*sinphi
+           gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
+         enddo
+c      write (iout,*) "EBACK_SC_COR",i,v1ij*cosphi+v2ij*sinphi,intertyp,
+c     & nterm_sccor(isccori,isccori1),isccori,isccori1
+c        gloc_sc(intertyp,i-3,icg)=gloc_sc(intertyp,i-3,icg)+wsccor*gloci
         if (lprn)
      &  write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
      &  restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
-     &  (v1sccor(j,itori,itori1),j=1,6),(v2sccor(j,itori,itori1),j=1,6)
-        gsccor_loc(i-3)=gloci
+     &  (v1sccor(j,1,itori,itori1),j=1,6)
+     &  ,(v2sccor(j,1,itori,itori1),j=1,6)
+c        gsccor_loc(i-3)=gloci
+       enddo !intertyp
       enddo
       return
       end
@@ -4660,9 +4735,9 @@ c------------------------------------------------------------------------------
       integer dimen1,dimen2,atom,indx
       double precision buffer(dimen1,dimen2)
       double precision zapas 
-      common /contacts_hb/ zapas(3,20,maxres,7),
-     &   facont_hb(20,maxres),ees0p(20,maxres),ees0m(20,maxres),
-     &         num_cont_hb(maxres),jcont_hb(20,maxres)
+      common /contacts_hb/ zapas(3,ntyp,maxres,7),
+     &   facont_hb(ntyp,maxres),ees0p(ntyp,maxres),ees0m(ntyp,maxres),
+     &         num_cont_hb(maxres),jcont_hb(ntyp,maxres)
       num_kont=num_cont_hb(atom)
       do i=1,num_kont
         do k=1,7
@@ -4685,9 +4760,10 @@ c------------------------------------------------------------------------------
       integer dimen1,dimen2,atom,indx
       double precision buffer(dimen1,dimen2)
       double precision zapas 
-      common /contacts_hb/ zapas(3,20,maxres,7),
-     &         facont_hb(20,maxres),ees0p(20,maxres),ees0m(20,maxres),
-     &         num_cont_hb(maxres),jcont_hb(20,maxres)
+      common /contacts_hb/ zapas(3,ntyp,maxres,7),
+     &         facont_hb(ntyp,maxres),ees0p(ntyp,maxres),
+     &         ees0m(ntyp,maxres),
+     &         num_cont_hb(maxres),jcont_hb(ntyp,maxres)
       num_kont=buffer(1,indx+26)
       num_kont_old=num_cont_hb(atom)
       num_cont_hb(atom)=num_kont+num_kont_old

diff --git a/source/wham/src-M/geomout.F b/source/wham/src-M/geomout.F
index 941810f..0f729e4 100644 (file)
--- a/source/wham/src-M/geomout.F
+++ b/source/wham/src-M/geomout.F
@@ -22,7 +22,7 @@
       ires=0
       do i=nnt,nct
         iti=itype(i)
-        if (iti.eq.21) then
+        if (iti.eq.ntyp1) then
           ichain=ichain+1
           ires=0
           write (ipdb,'(a)') 'TER'
@@ -41,12 +41,12 @@
       enddo
       write (ipdb,'(a)') 'TER'
       do i=nnt,nct-1
-        if (itype(i).eq.21) cycle
-        if (itype(i).eq.10 .and. itype(i+1).ne.21) then
+        if (itype(i).eq.ntyp1) cycle
+        if (itype(i).eq.10 .and. itype(i+1).ne.ntyp1) then
           write (ipdb,30) ica(i),ica(i+1)
-        else if (itype(i).ne.10 .and. itype(i+1).ne.21) then
+        else if (itype(i).ne.10 .and. itype(i+1).ne.ntyp1) then
           write (ipdb,30) ica(i),ica(i+1),ica(i)+1
-        else if (itype(i).ne.10 .and. itype(i+1).eq.21) then
+        else if (itype(i).ne.10 .and. itype(i+1).eq.ntyp1) then
           write (ipdb,30) ica(i),ica(i)+1
         endif
       enddo

diff --git a/source/wham/src-M/include_unres/COMMON.INTERACT b/source/wham/src-M/include_unres/COMMON.INTERACT
index d4a58b5..650af0d 100644 (file)
--- a/source/wham/src-M/include_unres/COMMON.INTERACT
+++ b/source/wham/src-M/include_unres/COMMON.INTERACT
@@ -17,7 +17,7 @@ C 12/1/95 Array EPS included in the COMMON block.
      & rs0(ntyp,ntyp),chi(ntyp,ntyp),chip(ntyp),chip0(ntyp),alp(ntyp),
      & sigma0(ntyp),sigii(ntyp),rr0(ntyp),r0(ntyp,ntyp),r0e(ntyp,ntyp),
      & r0d(ntyp,2),rpp(2,2),epp(2,2),elpp6(2,2),elpp3(2,2),
-     & eps_scp(20,2),rscp(20,2),eps_orig(ntyp,ntyp)
+     & eps_scp(ntyp,2),rscp(ntyp,2),eps_orig(ntyp,ntyp)
 c 12/5/03 modified 09/18/03 Bond stretching parameters.
       double precision vbldp0,vbldsc0,akp,aksc,abond0,distchainmax
       integer nbondterm

diff --git a/source/wham/src-M/include_unres/COMMON.LOCAL b/source/wham/src-M/include_unres/COMMON.LOCAL
index 1d0f3aa..748e26a 100644 (file)
--- a/source/wham/src-M/include_unres/COMMON.LOCAL
+++ b/source/wham/src-M/include_unres/COMMON.LOCAL
@@ -1,36 +1,51 @@
       double precision a0thet,athet,bthet,polthet,gthet,theta0,sig0,
-     & sigc0,dsc,dsc_inv,bsc,censc,gaussc,dsc0,vbl,vblinv,vblinv2,
-     & vbl_cis,vbl0,vbld_inv
-      integer nlob,loc_start,loc_end,ithet_start,ithet_end,
-     & iphi_start,iphi_end
+     &  sigc0,dsc,dsc_inv,bsc,censc,gaussc,dsc0
+      integer nlob
 C Parameters of the virtual-bond-angle probability distribution
-      common /thetas/ a0thet(ntyp),athet(2,ntyp),bthet(2,ntyp),
-     &  polthet(0:3,ntyp),gthet(3,ntyp),theta0(ntyp),sig0(ntyp),
-     &  sigc0(ntyp)
+      common /thetas/ a0thet(-ntyp:ntyp),athet(2,-ntyp:ntyp,-1:1,-1:1),
+     &  bthet(2,-ntyp:ntyp,-1:1,-1:1),polthet(0:3,-ntyp:ntyp),
+     & gthet(3,-ntyp:ntyp),theta0(-ntyp:ntyp),sig0(-ntyp:ntyp),
+     &  sigc0(-ntyp:ntyp)
+C Parameters of the side-chain probability distribution
+      common /sclocal/ dsc(ntyp1),dsc_inv(ntyp1),bsc(maxlob,ntyp),
+     &  censc(3,maxlob,-ntyp:ntyp),gaussc(3,3,maxlob,-ntyp:ntyp),
+     &d sc0(ntyp1),
+     &    nlob(ntyp1)
 C Parameters of ab initio-derived potential of virtual-bond-angle bending
       integer nthetyp,ntheterm,ntheterm2,ntheterm3,nsingle,ndouble,
-     & ithetyp(ntyp1),nntheterm
-      double precision aa0thet(maxthetyp1,maxthetyp1,maxthetyp1),
-     & aathet(maxtheterm,maxthetyp1,maxthetyp1,maxthetyp1),
-     & bbthet(maxsingle,maxtheterm2,maxthetyp1,maxthetyp1,maxthetyp1),
-     & ccthet(maxsingle,maxtheterm2,maxthetyp1,maxthetyp1,maxthetyp1),
-     & ddthet(maxsingle,maxtheterm2,maxthetyp1,maxthetyp1,maxthetyp1),
-     & eethet(maxsingle,maxtheterm2,maxthetyp1,maxthetyp1,maxthetyp1),
-     & ffthet(maxdouble,maxdouble,maxtheterm3,maxthetyp1,maxthetyp1,
-     &  maxthetyp1),
-     & ggthet(maxdouble,maxdouble,maxtheterm3,maxthetyp1,maxthetyp1,
-     &  maxthetyp1)
+     & ithetyp(-ntyp1:ntyp1),nntheterm
+      double precision aa0thet(-maxthetyp1:maxthetyp1,
+     &-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2),
+     & aathet(maxtheterm,-maxthetyp1:maxthetyp1,
+     &-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2),
+     & bbthet(maxsingle,maxtheterm2,-maxthetyp1:maxthetyp1,
+     &-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2),
+     & ccthet(maxsingle,maxtheterm2,-maxthetyp1:maxthetyp1,
+     &-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2),
+     & ddthet(maxsingle,maxtheterm2,-maxthetyp1:maxthetyp1,
+     &-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2),
+     & eethet(maxsingle,maxtheterm2,-maxthetyp1:maxthetyp1,
+     &-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2),
+     & ffthet(maxdouble,maxdouble,maxtheterm3,-maxthetyp1:maxthetyp1,
+     &-maxthetyp1:maxthetyp1, -maxthetyp1:maxthetyp1,2),
+     & ggthet(maxdouble,maxdouble,maxtheterm3,-maxthetyp1:maxthetyp1,
+     &-maxthetyp1:maxthetyp1,  -maxthetyp1:maxthetyp1,2)
       common /theta_abinitio/aa0thet,aathet,bbthet,ccthet,ddthet,eethet,
      &  ffthet,
      &  ggthet,ithetyp,nthetyp,ntheterm,ntheterm2,ntheterm3,nsingle,
      &  ndouble,nntheterm
-C Parameters of the side-chain probability distribution
-      common /sclocal/ dsc(ntyp1),dsc_inv(ntyp1),bsc(maxlob,ntyp),
-     &  censc(3,maxlob,ntyp),gaussc(3,3,maxlob,ntyp),dsc0(ntyp1),
-     &    nlob(ntyp1)
 C Virtual-bond lenghts
+      double precision vbl,vblinv,vblinv2,vbl_cis,vbl0,vbld_inv
+      integer loc_start,loc_end,ithet_start,ithet_end,iphi_start,
+     & iphi_end,iphid_start,iphid_end,ibond_start,ibond_end,
+     & ibondp_start,ibondp_end,ivec_start,ivec_end,iset_start,iset_end,
+     & iturn3_start,iturn3_end,iturn4_start,iturn4_end,iint_start,
+     & iint_end,iphi1_start,iphi1_end,itau_start,itau_end
       common /peptbond/ vbl,vblinv,vblinv2,vbl_cis,vbl0
       common /indices/ loc_start,loc_end,ithet_start,ithet_end,
-     &                 iphi_start,iphi_end
+     & iphi_start,iphi_end,iphid_start,iphid_end,ibond_start,ibond_end,
+     & ibondp_start,ibondp_end,ivec_start,ivec_end,iset_start,iset_end,
+     & iturn3_start,iturn3_end,iturn4_start,iturn4_end,iint_start,
+     & iint_end,iphi1_start,iphi1_end,itau_start,itau_end
 C Inverses of the actual virtual bond lengths
       common /invlen/ vbld_inv(maxres2)

diff --git a/source/wham/src-M/include_unres/COMMON.NAMES b/source/wham/src-M/include_unres/COMMON.NAMES
index a266339..7beefb7 100644 (file)
--- a/source/wham/src-M/include_unres/COMMON.NAMES
+++ b/source/wham/src-M/include_unres/COMMON.NAMES
@@ -1,6 +1,7 @@
       character*3 restyp
       character*1 onelet
-      common /names/ restyp(ntyp+1),onelet(ntyp+1)
+      common /names/ restyp(-ntyp1:ntyp1),
+     &               onelet(-ntyp1:ntyp1)
       character*10 ename,wname
       integer nprint_ene,print_order
       common /namterm/ ename(max_ene),wname(max_ene),nprint_ene,

diff --git a/source/wham/src-M/include_unres/COMMON.SCCOR b/source/wham/src-M/include_unres/COMMON.SCCOR
index a28f621..33a865d 100644 (file)
--- a/source/wham/src-M/include_unres/COMMON.SCCOR
+++ b/source/wham/src-M/include_unres/COMMON.SCCOR
@@ -1,6 +1,20 @@
-C Parameters of the SCCOR term
-      double precision v1sccor,v2sccor
-      integer nterm_sccor
-      common/sccor/v1sccor(maxterm_sccor,20,20),
-     &    v2sccor(maxterm_sccor,20,20),
-     &    nterm_sccor
+cc Parameters of the SCCOR term
+      double precision v1sccor,v2sccor,vlor1sccor,
+     &                 vlor2sccor,vlor3sccor,gloc_sc,
+     &                 dcostau,dsintau,dtauangle,dcosomicron,
+     &                 domicron,v0sccor
+      integer nterm_sccor,isccortyp,nsccortyp,nlor_sccor
+      common /sccor/ v1sccor(maxterm_sccor,3,-ntyp:ntyp,-ntyp:ntyp),
+     &    v2sccor(maxterm_sccor,3,-ntyp:ntyp,-ntyp:ntyp),
+     &    v0sccor(maxterm_sccor,-ntyp:ntyp,-ntyp:ntyp),
+     &    vlor1sccor(maxterm_sccor,-ntyp:ntyp,-ntyp:ntyp),
+     &    vlor2sccor(maxterm_sccor,-ntyp:ntyp,-ntyp:ntyp),
+     &    vlor3sccor(maxterm_sccor,-ntyp:ntyp,-ntyp:ntyp),
+     &    gloc_sc(3,0:maxres2,10),
+     &    dcostau(3,3,3,maxres2),dsintau(3,3,3,maxres2),
+     &    dtauangle(3,3,3,maxres2),dcosomicron(3,3,3,maxres2),
+     &    domicron(3,3,3,maxres2),
+     &    nterm_sccor(-ntyp:ntyp,-ntyp:ntyp),isccortyp(-ntyp:ntyp),
+     &    nsccortyp,
+     &    nlor_sccor(-ntyp:ntyp,-ntyp:ntyp)
+

diff --git a/source/wham/src-M/include_unres/COMMON.SCROT b/source/wham/src-M/include_unres/COMMON.SCROT
index 2da7b8f..a352775 100644 (file)
--- a/source/wham/src-M/include_unres/COMMON.SCROT
+++ b/source/wham/src-M/include_unres/COMMON.SCROT
@@ -1,3 +1,3 @@
 C Parameters of the SC rotamers (local) term
       double precision sc_parmin
-      common/scrot/sc_parmin(maxsccoef,20)
+      common/scrot/sc_parmin(maxsccoef,ntyp)

diff --git a/source/wham/src-M/include_unres/COMMON.TORSION b/source/wham/src-M/include_unres/COMMON.TORSION
index 55cc7f4..71b0f1f 100644 (file)
--- a/source/wham/src-M/include_unres/COMMON.TORSION
+++ b/source/wham/src-M/include_unres/COMMON.TORSION
@@ -1,25 +1,35 @@
 C Torsional constants of the rotation about virtual-bond dihedral angles
       double precision v1,v2,vlor1,vlor2,vlor3,v0
       integer itortyp,ntortyp,nterm,nlor,nterm_old
-      common/torsion/v0(maxtor,maxtor),v1(maxterm,maxtor,maxtor),
-     &    v2(maxterm,maxtor,maxtor),vlor1(maxlor,maxtor,maxtor),
+      common/torsion/v0(-maxtor:maxtor,-maxtor:maxtor,2),
+     &    v1(maxterm,-maxtor:maxtor,-maxtor:maxtor,2),
+     &    v2(maxterm,-maxtor:maxtor,-maxtor:maxtor,2),
+     &    vlor1(maxlor,-maxtor:maxtor,-maxtor:maxtor),
      &    vlor2(maxlor,maxtor,maxtor),vlor3(maxlor,maxtor,maxtor),
-     &    itortyp(ntyp),ntortyp,nterm(maxtor,maxtor),
-     &    nlor(maxtor,maxtor),nterm_old
+     &    itortyp(-ntyp:ntyp),ntortyp,
+     &    nterm(-maxtor:maxtor,-maxtor:maxtor,2),
+     &    nlor(-maxtor:maxtor,-maxtor:maxtor,2) 
+     &    ,nterm_old
 C 6/23/01 - constants for double torsionals
       double precision v1c,v1s,v2c,v2s
       integer ntermd_1,ntermd_2
-      common /torsiond/ v1c(2,maxtermd_1,maxtor,maxtor,maxtor),
-     &    v1s(2,maxtermd_1,maxtor,maxtor,maxtor),
-     &    v2c(maxtermd_2,maxtermd_2,maxtor,maxtor,maxtor),
-     &    v2s(maxtermd_2,maxtermd_2,maxtor,maxtor,maxtor),
-     &    ntermd_1(maxtor,maxtor,maxtor),ntermd_2(maxtor,maxtor,maxtor)
+      common /torsiond/ 
+     &v1c(2,maxtermd_1,-maxtor:maxtor,-maxtor:maxtor,-maxtor:maxtor,2),
+     &v1s(2,maxtermd_1,-maxtor:maxtor,-maxtor:maxtor,-maxtor:maxtor,2),
+     &v2c(maxtermd_2,maxtermd_2,-maxtor:maxtor,-maxtor:maxtor,
+     &    -maxtor:maxtor,2),
+     &v2s(maxtermd_2,maxtermd_2,-maxtor:maxtor,-maxtor:maxtor,
+     &    -maxtor:maxtor,2),
+     &    ntermd_1(-maxtor:maxtor,-maxtor:maxtor,-maxtor:maxtor,2),
+     &    ntermd_2(-maxtor:maxtor,-maxtor:maxtor,-maxtor:maxtor,2)
 C 9/18/99 - added Fourier coeffficients of the expansion of local energy 
 C           surface
-      double precision b1,b2,cc,dd,ee,ctilde,dtilde,b1tilde
+      double precision b1,b2,cc,dd,ee,ctilde,dtilde,b2tilde,b1tilde
       integer nloctyp
-      common/fourier/ b1(2,maxtor),b2(2,maxtor),cc(2,2,maxtor),
-     &    dd(2,2,maxtor),ee(2,2,maxtor),ctilde(2,2,maxtor),
-     &    dtilde(2,2,maxtor),b1tilde(2,maxtor),nloctyp
+      common/fourier/ b1(2,-maxtor:maxtor),b2(2,-maxtor:maxtor)
+     &    ,cc(2,2,-maxtor:maxtor),
+     &    dd(2,2,-maxtor:maxtor),ee(2,2,-maxtor:maxtor),
+     &    ctilde(2,2,-maxtor:maxtor),
+     &    dtilde(2,2,-maxtor:maxtor),b1tilde(2,-maxtor:maxtor),nloctyp
       double precision b
-      common /fourier1/ b(13,maxtor)
+      common /fourier1/ b(13,0:maxtor)

diff --git a/source/wham/src-M/include_unres/COMMON.WEIGHTS b/source/wham/src-M/include_unres/COMMON.WEIGHTS
index d7e6e23..86f8d7a 100644 (file)
--- a/source/wham/src-M/include_unres/COMMON.WEIGHTS
+++ b/source/wham/src-M/include_unres/COMMON.WEIGHTS
@@ -10,13 +10,13 @@
      &  epp_low(2,2),epp_up(2,2),rpp_low(2,2),rpp_up(2,2),
      &  elpp6_low(2,2),elpp6_up(2,2),elpp3_low(2,2),elpp3_up(2,2),
      &  b_low(13,3),b_up(13,3),x_up(max_paropt),x_low(max_paropt),
-     &  epscp_low(0:20,2),epscp_up(0:20,2),rscp_low(0:20,2),
-     &  rscp_up(0:20,2),epss_low(ntyp),epss_up(ntyp),epsp_low(nntyp),
+     &  epscp_low(0:ntyp,2),epscp_up(0:ntyp,2),rscp_low(0:ntyp,2),
+     &  rscp_up(0:ntyp,2),epss_low(ntyp),epss_up(ntyp),epsp_low(nntyp),
      &  epsp_up(nntyp),
      &  xm(max_paropt,0:maxprot),xm1(max_paropt,0:maxprot),
      &  xm2(max_paropt,0:maxprot),
      &  imask(max_ene),nsingle_sc,npair_sc,ityp_ssc(ntyp),
      &  ityp_psc(2,nntyp),mask_elec(2,2,4),
      &  mask_fourier(13,3),
-     &  mask_scp(0:20,2,2),mod_other_params,mod_fourier(0:3),
+     &  mask_scp(0:ntyp,2,2),mod_other_params,mod_fourier(0:3),
      &  mod_elec,mod_scp,mod_side,indz(maxbatch+1,maxprot),iw(max_ene) 

diff --git a/source/wham/src-M/initialize_p.F b/source/wham/src-M/initialize_p.F
index 710496d..9d159a9 100644 (file)
--- a/source/wham/src-M/initialize_p.F
+++ b/source/wham/src-M/initialize_p.F
@@ -104,9 +104,13 @@ C
        sigii(i)=0.0D0
        rr0(i)=0.0D0
        a0thet(i)=0.0D0
-       do j=1,2
-         athet(j,i)=0.0D0
-         bthet(j,i)=0.0D0
+        do j=1,2
+         do ichir1=-1,1
+          do ichir2=-1,1
+          athet(j,i,ichir1,ichir2)=0.0D0
+          bthet(j,i,ichir1,ichir2)=0.0D0
+          enddo
+         enddo
         enddo
        do j=0,3
          polthet(j,i)=0.0D0
@@ -132,15 +136,37 @@ C
       enddo
       nlob(ntyp1)=0
       dsc(ntyp1)=0.0D0
-      do i=1,maxtor
-       itortyp(i)=0
-       do j=1,maxtor
-         do k=1,maxterm
-           v1(k,j,i)=0.0D0
-           v2(k,j,i)=0.0D0
+      do i=-maxtor,maxtor
+        itortyp(i)=0
+       do iblock=1,2
+        do j=-maxtor,maxtor
+          do k=1,maxterm
+            v1(k,j,i,iblock)=0.0D0
+            v2(k,j,i,iblock)=0.0D0
           enddo
         enddo
+        enddo
       enddo
+      do iblock=1,2
+       do i=-maxtor,maxtor
+        do j=-maxtor,maxtor
+         do k=-maxtor,maxtor
+          do l=1,maxtermd_1
+            v1c(1,l,i,j,k,iblock)=0.0D0
+            v1s(1,l,i,j,k,iblock)=0.0D0
+            v1c(2,l,i,j,k,iblock)=0.0D0
+            v1s(2,l,i,j,k,iblock)=0.0D0
+          enddo !l
+          do l=1,maxtermd_2
+           do m=1,maxtermd_2
+            v2c(m,l,i,j,k,iblock)=0.0D0
+            v2s(m,l,i,j,k,iblock)=0.0D0
+           enddo !m
+          enddo !l
+        enddo !k
+       enddo !j
+      enddo !i
+      enddo !iblock
       do i=1,maxres
        itype(i)=0
        itel(i)=0
@@ -219,11 +245,17 @@ c-------------------------------------------------------------------------
       include 'COMMON.WEIGHTS'
       include 'COMMON.FFIELD'
       data restyp /
+     &'DD','DAU','DAI','DDB','DSM','DPR','DLY','DAR','DHI','DAS','DGL',
+     & 'DSG','DGN','DSN','DTH',
+     &'DYY','DAL','DTY','DTR','DVA','DLE','DIL','DPN','MED','DCY','ZER',
      &'CYS','MET','PHE','ILE','LEU','VAL','TRP','TYR','ALA','GLY','THR',
-     &'SER','GLN','ASN','GLU','ASP','HIS','ARG','LYS','PRO','D'/
+     &'SER','GLN','ASN','GLU','ASP','HIS','ARG','LYS','PRO','SME','DBZ',
+     &'AIB','ABU','D'/
       data onelet /
+     &'z','z','z','z','z','p','k','r','h','d','e','n','q','s','t','g',
+     &'a','y','w','v','l','i','f','m','c','x',
      &'C','M','F','I','L','V','W','Y','A','G','T',
-     &'S','Q','N','E','D','H','R','K','P','X'/
+     &'S','Q','N','E','D','H','R','K','P','z','z','z','z','X'/
       data potname /'LJ','LJK','BP','GB','GBV'/
       data ename / 
      &   "EVDW SC-SC","EVDW2 SC-p","EES p-p","ECORR4 ","ECORR5 ",
@@ -483,6 +515,9 @@ C Partition local interactions
       call int_bounds(nct-nnt-2,iphi_start,iphi_end) 
       iphi_start=iphi_start+nnt+2
       iphi_end=iphi_end+nnt+2
+      call int_bounds(nres-3,itau_start,itau_end)
+      itau_start=itau_start+3
+      itau_end=itau_end+3
       if (lprint) then 
         write (iout,*) 'Processor:',MyID,
      & ' loc_start',loc_start,' loc_end',loc_end,
@@ -506,6 +541,8 @@ C Partition local interactions
       ithet_end=nres
       iphi_start=nnt+3
       iphi_end=nct
+      itau_start=4
+      itau_end=nres
 #endif
       return
       end 

diff --git a/source/wham/src-M/int_from_cart.f b/source/wham/src-M/int_from_cart.f
index 12d0c9c..6e22094 100644 (file)
--- a/source/wham/src-M/int_from_cart.f
+++ b/source/wham/src-M/int_from_cart.f
@@ -26,6 +26,9 @@
         enddo
         be=0.0D0
         if (i.gt.2) phi(i+1)=beta(i-2,i-1,i,i+1)
+        if (i.gt.2) tauangle(3,i+1)=beta(i+nres-1,i-1,i,i+nres)
+        if (i.gt.2) tauangle(1,i+1)=beta(i-1+nres,i-1,i,i+1)
+        if (i.gt.2) tauangle(2,i+1)=beta(i-2,i-1,i,i+nres)
         omeg(i)=beta(nres+i,i,maxres2,i+1)
         theta(i+1)=alpha(i-1,i,i+1)
         alph(i)=alpha(nres+i,i,maxres2)

diff --git a/source/wham/src-M/molread_zs.F b/source/wham/src-M/molread_zs.F
index 885c57b..3e09be5 100644 (file)
--- a/source/wham/src-M/molread_zs.F
+++ b/source/wham/src-M/molread_zs.F
@@ -52,21 +52,25 @@ C Convert sequence to numeric code
       write (iout,'(20i4)') (itype(i),i=1,nres)
       do i=1,nres-1
 #ifdef PROCOR
-        if (itype(i).eq.21 .or. itype(i+1).eq.21) then
+        if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) then
 #else
-        if (itype(i).eq.21) then
+        if (itype(i).eq.ntyp1) then
 #endif
           itel(i)=0
 #ifdef PROCOR
-        else if (itype(i+1).ne.20) then
+        else if (iabs(itype(i+1)).ne.20) then
 #else
-        else if (itype(i).ne.20) then
+        else if (iabs(itype(i)).ne.20) then
 #endif
           itel(i)=1
         else
           itel(i)=2
         endif
       enddo
+       write (iout,*) "ITEL"
+       do i=1,nres-1
+         write (iout,*) i,itype(i),itel(i)
+       enddo
       call read_bridge
 
       if (with_dihed_constr) then
@@ -91,8 +95,8 @@ C Convert sequence to numeric code
 
       nnt=1
       nct=nres
-      if (itype(1).eq.21) nnt=2
-      if (itype(nres).eq.21) nct=nct-1
+      if (itype(1).eq.ntyp1) nnt=2
+      if (itype(nres).eq.ntyp1) nct=nct-1
       write(iout,*) 'NNT=',NNT,' NCT=',NCT
       call setup_var
       call init_int_table

diff --git a/source/wham/src-M/parmread.F b/source/wham/src-M/parmread.F
index ee048d8..c9ac2a3 100644 (file)
--- a/source/wham/src-M/parmread.F
+++ b/source/wham/src-M/parmread.F
@@ -23,6 +23,7 @@ C
       include 'COMMON.FREE'
       character*1 t1,t2,t3
       character*1 onelett(4) /"G","A","P","D"/
+      character*1 toronelet(-2:2) /"p","a","G","A","P"/
       logical lprint
       dimension blower(3,3,maxlob)
       character*800 controlcard
@@ -101,7 +102,7 @@ c Return if not own parameters
       call reads(controlcard,"TORDPAR",tordname_t,tordname)
       open (itordp,file=tordname_t,status='old')
       rewind(itordp)
-      call reads(controlcard,"SCCORAR",sccorname_t,sccorname)
+      call reads(controlcard,"SCCORPAR",sccorname_t,sccorname)
       open (isccor,file=sccorname_t,status='old')
       rewind(isccor)
       call reads(controlcard,"FOURIER",fouriername_t,fouriername)
@@ -193,11 +194,46 @@ C Read the parameters of the probability distribution/energy expression
 C of the virtual-bond valence angles theta
 C
       do i=1,ntyp
-        read (ithep,*) a0thet(i),(athet(j,i),j=1,2),(bthet(j,i),j=1,2)
+        read (ithep,*) a0thet(i),(athet(j,i,1,1),j=1,2),
+     &    (bthet(j,i,1,1),j=1,2)
         read (ithep,*) (polthet(j,i),j=0,3)
-       read (ithep,*) (gthet(j,i),j=1,3)
-       read (ithep,*) theta0(i),sig0(i),sigc0(i)
-       sigc0(i)=sigc0(i)**2
+        read (ithep,*) (gthet(j,i),j=1,3)
+        read (ithep,*) theta0(i),sig0(i),sigc0(i)
+        sigc0(i)=sigc0(i)**2
+      enddo
+      do i=1,ntyp
+      athet(1,i,1,-1)=athet(1,i,1,1)
+      athet(2,i,1,-1)=athet(2,i,1,1)
+      bthet(1,i,1,-1)=-bthet(1,i,1,1)
+      bthet(2,i,1,-1)=-bthet(2,i,1,1)
+      athet(1,i,-1,1)=-athet(1,i,1,1)
+      athet(2,i,-1,1)=-athet(2,i,1,1)
+      bthet(1,i,-1,1)=bthet(1,i,1,1)
+      bthet(2,i,-1,1)=bthet(2,i,1,1)
+      enddo
+      do i=-ntyp,-1
+      a0thet(i)=a0thet(-i)
+      athet(1,i,-1,-1)=athet(1,-i,1,1)
+      athet(2,i,-1,-1)=-athet(2,-i,1,1)
+      bthet(1,i,-1,-1)=bthet(1,-i,1,1)
+      bthet(2,i,-1,-1)=-bthet(2,-i,1,1)
+      athet(1,i,-1,1)=athet(1,-i,1,1)
+      athet(2,i,-1,1)=-athet(2,-i,1,1)
+      bthet(1,i,-1,1)=-bthet(1,-i,1,1)
+      bthet(2,i,-1,1)=bthet(2,-i,1,1)
+      athet(1,i,1,-1)=-athet(1,-i,1,1)
+      athet(2,i,1,-1)=athet(2,-i,1,1)
+      bthet(1,i,1,-1)=bthet(1,-i,1,1)
+      bthet(2,i,1,-1)=-bthet(2,-i,1,1)
+      theta0(i)=theta0(-i)
+      sig0(i)=sig0(-i)
+      sigc0(i)=sigc0(-i)
+       do j=0,3
+        polthet(j,i)=polthet(j,-i)
+       enddo
+       do j=1,3
+         gthet(j,i)=gthet(j,-i)
+       enddo
       enddo
       close (ithep)
       if (lprint) then
@@ -234,7 +270,8 @@ c       enddo
      & '   b1*10^1    ','    b2*10^1   '        
         do i=1,ntyp
           write(iout,'(a3,1h&,2x,5(f8.3,1h&))') restyp(i),
-     &        a0thet(i),(100*athet(j,i),j=1,2),(10*bthet(j,i),j=1,2)
+     &        a0thet(i),(100*athet(j,i,1,1),j=1,2),
+     &        (10*bthet(j,i,1,1),j=1,2)
         enddo
        write (iout,'(/a/9x,5a/79(1h-))') 
      & 'Parameters of the expression for sigma(theta_c):',
@@ -258,50 +295,61 @@ C
 C Read the parameters of Utheta determined from ab initio surfaces
 C Kozlowska et al., J. Phys.: Condens. Matter 19 (2007) 285203
 C
+c      write (iout,*) "tu dochodze"
       read (ithep,*) nthetyp,ntheterm,ntheterm2,
      &  ntheterm3,nsingle,ndouble
       nntheterm=max0(ntheterm,ntheterm2,ntheterm3)
       read (ithep,*) (ithetyp(i),i=1,ntyp1)
-      do i=1,maxthetyp
-        do j=1,maxthetyp
-          do k=1,maxthetyp
-            aa0thet(i,j,k)=0.0d0
+      do i=-ntyp1,-1
+        ithetyp(i)=-ithetyp(-i)
+      enddo
+c      write (iout,*) "tu dochodze"
+      do iblock=1,2
+      do i=-maxthetyp,maxthetyp
+        do j=-maxthetyp,maxthetyp
+          do k=-maxthetyp,maxthetyp
+            aa0thet(i,j,k,iblock)=0.0d0
             do l=1,ntheterm
-              aathet(l,i,j,k)=0.0d0
+              aathet(l,i,j,k,iblock)=0.0d0
             enddo
             do l=1,ntheterm2
               do m=1,nsingle
-                bbthet(m,l,i,j,k)=0.0d0
-                ccthet(m,l,i,j,k)=0.0d0
-                ddthet(m,l,i,j,k)=0.0d0
-                eethet(m,l,i,j,k)=0.0d0
+                bbthet(m,l,i,j,k,iblock)=0.0d0
+                ccthet(m,l,i,j,k,iblock)=0.0d0
+                ddthet(m,l,i,j,k,iblock)=0.0d0
+                eethet(m,l,i,j,k,iblock)=0.0d0
               enddo
             enddo
             do l=1,ntheterm3
               do m=1,ndouble
                 do mm=1,ndouble
-                 ffthet(mm,m,l,i,j,k)=0.0d0
-                 ggthet(mm,m,l,i,j,k)=0.0d0
+                 ffthet(mm,m,l,i,j,k,iblock)=0.0d0
+                 ggthet(mm,m,l,i,j,k,iblock)=0.0d0
                 enddo
               enddo
             enddo
           enddo
         enddo
       enddo
-      do i=1,nthetyp
-        do j=1,nthetyp
-          do k=1,nthetyp
-            read (ithep,'(3a)') res1,res2,res3
-            read (ithep,*) aa0thet(i,j,k)
-            read (ithep,*)(aathet(l,i,j,k),l=1,ntheterm)
+      enddo
+      do iblock=1,2
+      do i=0,nthetyp
+        do j=-nthetyp,nthetyp
+          do k=-nthetyp,nthetyp
+            read (ithep,'(6a)') res1
+            read (ithep,*) aa0thet(i,j,k,iblock)
+            read (ithep,*)(aathet(l,i,j,k,iblock),l=1,ntheterm)
             read (ithep,*)
-     &       ((bbthet(lll,ll,i,j,k),lll=1,nsingle),
-     &        (ccthet(lll,ll,i,j,k),lll=1,nsingle),
-     &        (ddthet(lll,ll,i,j,k),lll=1,nsingle),
-     &        (eethet(lll,ll,i,j,k),lll=1,nsingle),ll=1,ntheterm2)
+     &       ((bbthet(lll,ll,i,j,k,iblock),lll=1,nsingle),
+     &        (ccthet(lll,ll,i,j,k,iblock),lll=1,nsingle),
+     &        (ddthet(lll,ll,i,j,k,iblock),lll=1,nsingle),
+     &        (eethet(lll,ll,i,j,k,iblock),lll=1,nsingle)
+     &        ,ll=1,ntheterm2)
             read (ithep,*)
-     &      (((ffthet(llll,lll,ll,i,j,k),ffthet(lll,llll,ll,i,j,k),
-     &         ggthet(llll,lll,ll,i,j,k),ggthet(lll,llll,ll,i,j,k),
+     &      (((ffthet(llll,lll,ll,i,j,k,iblock),
+     &      ffthet(lll,llll,ll,i,j,k,iblock),
+     &         ggthet(llll,lll,ll,i,j,k,iblock)
+     &        ,ggthet(lll,llll,ll,i,j,k,iblock),
      &         llll=1,lll-1),lll=2,ndouble),ll=1,ntheterm3)
           enddo
         enddo
@@ -313,17 +361,54 @@ C
       do i=1,nthetyp
         do j=1,nthetyp
           do l=1,ntheterm
-            aathet(l,i,j,nthetyp+1)=aathet(l,i,j,1)
-            aathet(l,nthetyp+1,i,j)=aathet(l,1,i,j)
+            aathet(l,i,j,nthetyp+1,iblock)=0.0d0
+            aathet(l,nthetyp+1,i,j,iblock)=0.0d0
           enddo
-          aa0thet(i,j,nthetyp+1)=aa0thet(i,j,1)
-          aa0thet(nthetyp+1,i,j)=aa0thet(1,i,j)
+          aa0thet(i,j,nthetyp+1,iblock)=0.0d0
+          aa0thet(nthetyp+1,i,j,iblock)=0.0d0
         enddo
         do l=1,ntheterm
-          aathet(l,nthetyp+1,i,nthetyp+1)=aathet(l,1,i,1)
+          aathet(l,nthetyp+1,i,nthetyp+1,iblock)=0.0d0
         enddo
-        aa0thet(nthetyp+1,i,nthetyp+1)=aa0thet(1,i,1)
+        aa0thet(nthetyp+1,i,nthetyp+1,iblock)=0.0d0
+      enddo
       enddo
+C Substitution for D aminoacids from symmetry.
+      do iblock=1,2
+      do i=-nthetyp,0
+        do j=-nthetyp,nthetyp
+          do k=-nthetyp,nthetyp
+           aa0thet(i,j,k,iblock)=aa0thet(-i,-j,-k,iblock)
+           do l=1,ntheterm
+           aathet(l,i,j,k,iblock)=aathet(l,-i,-j,-k,iblock)
+           enddo
+           do ll=1,ntheterm2
+            do lll=1,nsingle
+            bbthet(lll,ll,i,j,k,iblock)=bbthet(lll,ll,-i,-j,-k,iblock)
+            ccthet(lll,ll,i,j,k,iblock)=-ccthet(lll,ll,-i,-j,-k,iblock)
+            ddthet(lll,ll,i,j,k,iblock)=ddthet(lll,ll,-i,-j,-k,iblock)
+            eethet(lll,ll,i,j,k,iblock)=-eethet(lll,ll,-i,-j,-k,iblock)
+            enddo
+          enddo
+          do ll=1,ntheterm3
+           do lll=2,ndouble
+            do llll=1,lll-1
+            ffthet(llll,lll,ll,i,j,k,iblock)=
+     &      ffthet(llll,lll,ll,-i,-j,-k,iblock)
+            ffthet(lll,llll,ll,i,j,k,iblock)=
+     &      ffthet(lll,llll,ll,-i,-j,-k,iblock)
+            ggthet(llll,lll,ll,i,j,k,iblock)=
+     &      -ggthet(llll,lll,ll,-i,-j,-k,iblock)
+            ggthet(lll,llll,ll,i,j,k,iblock)=
+     &      -ggthet(lll,llll,ll,-i,-j,-k,iblock)
+            enddo !ll
+           enddo  !lll  
+          enddo   !llll
+         enddo    !k
+        enddo     !j
+       enddo      !i
+      enddo       !iblock
+
 C
 C Control printout of the coefficients of virtual-bond-angle potentials
 C
@@ -335,16 +420,16 @@ C
               write (iout,'(//4a)')
      &         'Type ',onelett(i),onelett(j),onelett(k)
               write (iout,'(//a,10x,a)') " l","a[l]"
-              write (iout,'(i2,1pe15.5)') 0,aa0thet(i,j,k)
+              write (iout,'(i2,1pe15.5)') 0,aa0thet(i,j,k,iblock)
               write (iout,'(i2,1pe15.5)')
-     &           (l,aathet(l,i,j,k),l=1,ntheterm)
+     &           (l,aathet(l,i,j,k,iblock),l=1,ntheterm)
             do l=1,ntheterm2
               write (iout,'(//2h m,4(9x,a,3h[m,i1,1h]))')
      &          "b",l,"c",l,"d",l,"e",l
               do m=1,nsingle
                 write (iout,'(i2,4(1pe15.5))') m,
-     &          bbthet(m,l,i,j,k),ccthet(m,l,i,j,k),
-     &          ddthet(m,l,i,j,k),eethet(m,l,i,j,k)
+     &          bbthet(m,l,i,j,k,iblock),ccthet(m,l,i,j,k,iblock),
+     &          ddthet(m,l,i,j,k,iblock),eethet(m,l,i,j,k,iblock)
               enddo
             enddo
             do l=1,ntheterm3
@@ -353,8 +438,10 @@ C
               do m=2,ndouble
                 do n=1,m-1
                   write (iout,'(i1,1x,i1,4(1pe15.5))') n,m,
-     &              ffthet(n,m,l,i,j,k),ffthet(m,n,l,i,j,k),
-     &              ggthet(n,m,l,i,j,k),ggthet(m,n,l,i,j,k)
+     &              ffthet(n,m,l,i,j,k,iblock),
+     &              ffthet(m,n,l,i,j,k,iblock),
+     &              ggthet(n,m,l,i,j,k,iblock),
+     &              ggthet(m,n,l,i,j,k,iblock)
                 enddo
               enddo
             enddo
@@ -371,6 +458,7 @@ C Read the parameters of the probability distribution/energy expression
 C of the side chains.
 C
       do i=1,ntyp
+cc      write (iout,*) "tu dochodze",i
        read (irotam,'(3x,i3,f8.3)') nlob(i),dsc(i)
         if (i.eq.10) then
           dsc_inv(i)=0.0D0
@@ -387,10 +475,17 @@ C
         enddo  
        bsc(1,i)=0.0D0
         read(irotam,*)(censc(k,1,i),k=1,3),((blower(k,l,1),l=1,k),k=1,3)
+        censc(1,1,-i)=censc(1,1,i)
+        censc(2,1,-i)=censc(2,1,i)
+        censc(3,1,-i)=-censc(3,1,i)
        do j=2,nlob(i)
          read (irotam,*) bsc(j,i)
          read (irotam,*) (censc(k,j,i),k=1,3),
      &                                 ((blower(k,l,j),l=1,k),k=1,3)
+        censc(1,j,-i)=censc(1,j,i)
+        censc(2,j,-i)=censc(2,j,i)
+        censc(3,j,-i)=-censc(3,j,i)
+C BSC is amplitude of Gaussian
         enddo
        do j=1,nlob(i)
          do k=1,3
@@ -401,6 +496,14 @@ C
               enddo
              gaussc(k,l,j,i)=akl
              gaussc(l,k,j,i)=akl
+             if (((k.eq.3).and.(l.ne.3))
+     &        .or.((l.eq.3).and.(k.ne.3))) then
+                gaussc(k,l,j,-i)=-akl
+                gaussc(l,k,j,-i)=-akl
+              else
+                gaussc(k,l,j,-i)=akl
+                gaussc(l,k,j,-i)=akl
+              endif
             enddo
           enddo 
        enddo
@@ -490,36 +593,51 @@ C
       read (itorp,*) ntortyp
       read (itorp,*) (itortyp(i),i=1,ntyp)
       write (iout,*) 'ntortyp',ntortyp
-      do i=1,ntortyp
-       do j=1,ntortyp
-         read (itorp,*) nterm(i,j),nlor(i,j)
+      do iblock=1,2
+      do i=-ntyp,-1
+       itortyp(i)=-itortyp(-i)
+      enddo
+c      write (iout,*) 'ntortyp',ntortyp
+      do i=0,ntortyp-1
+        do j=-ntortyp+1,ntortyp-1
+          read (itorp,*) nterm(i,j,iblock),
+     &          nlor(i,j,iblock)
+          nterm(-i,-j,iblock)=nterm(i,j,iblock)
+          nlor(-i,-j,iblock)=nlor(i,j,iblock)
           v0ij=0.0d0
           si=-1.0d0
-         do k=1,nterm(i,j)
-           read (itorp,*) kk,v1(k,i,j),v2(k,i,j) 
-            v0ij=v0ij+si*v1(k,i,j)
+          do k=1,nterm(i,j,iblock)
+            read (itorp,*) kk,v1(k,i,j,iblock),
+     &      v2(k,i,j,iblock)
+            v1(k,-i,-j,iblock)=v1(k,i,j,iblock)
+            v2(k,-i,-j,iblock)=-v2(k,i,j,iblock)
+            v0ij=v0ij+si*v1(k,i,j,iblock)
             si=-si
-          enddo
-         do k=1,nlor(i,j)
-           read (itorp,*) kk,vlor1(k,i,j),vlor2(k,i,j),vlor3(k,i,j) 
+         enddo
+          do k=1,nlor(i,j,iblock)
+            read (itorp,*) kk,vlor1(k,i,j),
+     &        vlor2(k,i,j),vlor3(k,i,j)
             v0ij=v0ij+vlor1(k,i,j)/(1+vlor3(k,i,j)**2)
           enddo
-          v0(i,j)=v0ij
+          v0(i,j,iblock)=v0ij
+          v0(-i,-j,iblock)=v0ij
         enddo
       enddo
+      enddo
       close (itorp)
       if (lprint) then
-       write (iout,'(/a/)') 'Torsional constants:'
-       do i=1,ntortyp
-         do j=1,ntortyp
+        write (iout,'(/a/)') 'Torsional constants:'
+        do i=1,ntortyp
+          do j=1,ntortyp
             write (iout,*) 'ityp',i,' jtyp',j
             write (iout,*) 'Fourier constants'
-            do k=1,nterm(i,j)
-             write (iout,'(2(1pe15.5))') v1(k,i,j),v2(k,i,j)
+            do k=1,nterm(i,j,iblock)
+              write (iout,'(2(1pe15.5))') v1(k,i,j,iblock),
+     &        v2(k,i,j,iblock)
             enddo
             write (iout,*) 'Lorenz constants'
-            do k=1,nlor(i,j)
-             write (iout,'(3(1pe15.5))') 
+            do k=1,nlor(i,j,iblock)
+              write (iout,'(3(1pe15.5))')
      &         vlor1(k,i,j),vlor2(k,i,j),vlor3(k,i,j)
             enddo
           enddo
@@ -528,82 +646,198 @@ C
 C
 C 6/23/01 Read parameters for double torsionals
 C
-      do i=1,ntortyp
-        do j=1,ntortyp
-          do k=1,ntortyp
+      do iblock=1,2
+      do i=0,ntortyp-1
+        do j=-ntortyp+1,ntortyp-1
+          do k=-ntortyp+1,ntortyp-1
             read (itordp,'(3a1)') t1,t2,t3
-            if (t1.ne.onelett(i) .or. t2.ne.onelett(j) 
-     &        .or. t3.ne.onelett(k)) then
+c              write (iout,*) "OK onelett",
+c     &         i,j,k,t1,t2,t3
+
+            if (t1.ne.toronelet(i) .or. t2.ne.toronelet(j)
+     &        .or. t3.ne.toronelet(k)) then
               write (iout,*) "Error in double torsional parameter file",
      &         i,j,k,t1,t2,t3
+#ifdef MPI
+              call MPI_Finalize(Ierror)
+#endif
                stop "Error in double torsional parameter file"
             endif
-            read (itordp,*) ntermd_1(i,j,k),ntermd_2(i,j,k)
-            read (itordp,*) (v1c(1,l,i,j,k),l=1,ntermd_1(i,j,k))
-            read (itordp,*) (v1s(1,l,i,j,k),l=1,ntermd_1(i,j,k))
-            read (itordp,*) (v1c(2,l,i,j,k),l=1,ntermd_1(i,j,k))
-            read (itordp,*) (v1s(2,l,i,j,k),l=1,ntermd_1(i,j,k))
-            read (itordp,*) ((v2c(l,m,i,j,k),v2c(m,l,i,j,k),
-     &       v2s(l,m,i,j,k),v2s(m,l,i,j,k),m=1,l-1),l=1,ntermd_2(i,j,k))
-          enddo
-        enddo
-      enddo
+          read (itordp,*) ntermd_1(i,j,k,iblock),
+     &         ntermd_2(i,j,k,iblock)
+            ntermd_1(-i,-j,-k,iblock)=ntermd_1(i,j,k,iblock)
+            ntermd_2(-i,-j,-k,iblock)=ntermd_2(i,j,k,iblock)
+            read (itordp,*) (v1c(1,l,i,j,k,iblock),l=1,
+     &         ntermd_1(i,j,k,iblock))
+            read (itordp,*) (v1s(1,l,i,j,k,iblock),l=1,
+     &         ntermd_1(i,j,k,iblock))
+            read (itordp,*) (v1c(2,l,i,j,k,iblock),l=1,
+     &         ntermd_1(i,j,k,iblock))
+            read (itordp,*) (v1s(2,l,i,j,k,iblock),l=1,
+     &         ntermd_1(i,j,k,iblock))
+C Martix of D parameters for one dimesional foureir series
+            do l=1,ntermd_1(i,j,k,iblock)
+             v1c(1,l,-i,-j,-k,iblock)=v1c(1,l,i,j,k,iblock)
+             v1s(1,l,-i,-j,-k,iblock)=-v1s(1,l,i,j,k,iblock)
+             v1c(2,l,-i,-j,-k,iblock)=v1c(2,l,i,j,k,iblock)
+             v1s(2,l,-i,-j,-k,iblock)=-v1s(2,l,i,j,k,iblock)
+c            write(iout,*) "whcodze" ,
+c     & v1s(2,l,-i,-j,-k,iblock),v1s(2,l,i,j,k,iblock)
+            enddo
+            read (itordp,*) ((v2c(l,m,i,j,k,iblock),
+     &         v2c(m,l,i,j,k,iblock),v2s(l,m,i,j,k,iblock),
+     &         v2s(m,l,i,j,k,iblock),
+     &         m=1,l-1),l=1,ntermd_2(i,j,k,iblock))
+C Martix of D parameters for two dimesional fourier series
+            do l=1,ntermd_2(i,j,k,iblock)
+             do m=1,l-1
+             v2c(l,m,-i,-j,-k,iblock)=v2c(l,m,i,j,k,iblock)
+             v2c(m,l,-i,-j,-k,iblock)=v2c(m,l,i,j,k,iblock)
+             v2s(l,m,-i,-j,-k,iblock)=-v2s(l,m,i,j,k,iblock)
+             v2s(m,l,-i,-j,-k,iblock)=-v2s(m,l,i,j,k,iblock)
+             enddo!m
+            enddo!l
+          enddo!k
+        enddo!j
+      enddo!i
+      enddo!iblock
       if (lprint) then
-      write (iout,*) 
+      write (iout,*)
       write (iout,*) 'Constants for double torsionals'
-      do i=1,ntortyp
-        do j=1,ntortyp 
-          do k=1,ntortyp
+      do iblock=1,2
+      do i=0,ntortyp-1
+        do j=-ntortyp+1,ntortyp-1
+          do k=-ntortyp+1,ntortyp-1
             write (iout,*) 'ityp',i,' jtyp',j,' ktyp',k,
-     &        ' nsingle',ntermd_1(i,j,k),' ndouble',ntermd_2(i,j,k)
+     &        ' nsingle',ntermd_1(i,j,k,iblock),
+     &        ' ndouble',ntermd_2(i,j,k,iblock)
             write (iout,*)
             write (iout,*) 'Single angles:'
-            do l=1,ntermd_1(i,j,k)
-              write (iout,'(i5,2f10.5,5x,2f10.5)') l,
-     &           v1c(1,l,i,j,k),v1s(1,l,i,j,k),
-     &           v1c(2,l,i,j,k),v1s(2,l,i,j,k)
+            do l=1,ntermd_1(i,j,k,iblock)
+              write (iout,'(i5,2f10.5,5x,2f10.5,5x,2f10.5)') l,
+     &           v1c(1,l,i,j,k,iblock),v1s(1,l,i,j,k,iblock),
+     &           v1c(2,l,i,j,k,iblock),v1s(2,l,i,j,k,iblock),
+     &           v1s(1,l,-i,-j,-k,iblock),v1s(2,l,-i,-j,-k,iblock)
             enddo
             write (iout,*)
             write (iout,*) 'Pairs of angles:'
-            write (iout,'(3x,20i10)') (l,l=1,ntermd_2(i,j,k))
-            do l=1,ntermd_2(i,j,k)
-              write (iout,'(i5,20f10.5)') 
-     &         l,(v2c(l,m,i,j,k),m=1,ntermd_2(i,j,k))
+            write (iout,'(3x,20i10)') (l,l=1,ntermd_2(i,j,k,iblock))
+            do l=1,ntermd_2(i,j,k,iblock)
+              write (iout,'(i5,20f10.5)')
+     &         l,(v2c(l,m,i,j,k,iblock),m=1,ntermd_2(i,j,k,iblock))
             enddo
             write (iout,*)
-            write (iout,'(3x,20i10)') (l,l=1,ntermd_2(i,j,k))
-            do l=1,ntermd_2(i,j,k)
-              write (iout,'(i5,20f10.5)') 
-     &         l,(v2s(l,m,i,j,k),m=1,ntermd_2(i,j,k))
+           write (iout,'(3x,20i10)') (l,l=1,ntermd_2(i,j,k,iblock))
+            do l=1,ntermd_2(i,j,k,iblock)
+              write (iout,'(i5,20f10.5)')
+     &         l,(v2s(l,m,i,j,k,iblock),m=1,ntermd_2(i,j,k,iblock)),
+     &         (v2s(l,m,-i,-j,-k,iblock),m=1,ntermd_2(i,j,k,iblock))
             enddo
             write (iout,*)
           enddo
         enddo
       enddo
+      enddo
       endif
 #endif
+C Read of Side-chain backbone correlation parameters
+C Modified 11 May 2012 by Adasko
+CCC
 C
-C 5/21/07 (AL) Read coefficients of the backbone-local sidechain-local
-C         correlation energies.
-C
-      read (isccor,*) nterm_sccor
-      do i=1,20
-        do j=1,20
-          read (isccor,'(a)')
-          do k=1,nterm_sccor
-            read (isccor,*) 
-     &        kk,v1sccor(k,i,j),v2sccor(k,i,j)
+      read (isccor,*) nsccortyp
+      read (isccor,*) (isccortyp(i),i=1,ntyp)
+      do i=-ntyp,-1
+        isccortyp(i)=-isccortyp(-i)
+      enddo
+      iscprol=isccortyp(20)
+c      write (iout,*) 'ntortyp',ntortyp
+      maxinter=3
+cc maxinter is maximum interaction sites
+      do l=1,maxinter
+      do i=1,nsccortyp
+        do j=1,nsccortyp
+          read (isccor,*)
+     &nterm_sccor(i,j),nlor_sccor(i,j)
+          write (iout,*) nterm_sccor(i,j)
+          v0ijsccor=0.0d0
+          v0ijsccor1=0.0d0
+          v0ijsccor2=0.0d0
+          v0ijsccor3=0.0d0
+          si=-1.0d0
+          nterm_sccor(-i,j)=nterm_sccor(i,j)
+          nterm_sccor(-i,-j)=nterm_sccor(i,j)
+          nterm_sccor(i,-j)=nterm_sccor(i,j)
+          write (iout,*) nterm_sccor(i,j),nterm_sccor(-i,j),
+     &    nterm_sccor(-i,-j),nterm_sccor(i,-j)
+          do k=1,nterm_sccor(i,j)
+            read (isccor,*) kk,v1sccor(k,l,i,j)
+     &    ,v2sccor(k,l,i,j)
+            if (j.eq.iscprol) then
+             if (i.eq.isccortyp(10)) then
+             v1sccor(k,l,i,-j)=v1sccor(k,l,i,j)
+             v2sccor(k,l,i,-j)=-v2sccor(k,l,i,j)
+             else
+             v1sccor(k,l,i,-j)=v1sccor(k,l,i,j)*0.5d0
+     &                        +v2sccor(k,l,i,j)*dsqrt(0.75d0)
+             v2sccor(k,l,i,-j)=-v2sccor(k,l,i,j)*0.5d0
+     &                        +v1sccor(k,l,i,j)*dsqrt(0.75d0)
+             v1sccor(k,l,-i,-j)=v1sccor(k,l,i,j)
+             v2sccor(k,l,-i,-j)=-v2sccor(k,l,i,j)
+             v1sccor(k,l,-i,j)=v1sccor(k,l,i,-j)
+             v2sccor(k,l,-i,j)=-v2sccor(k,l,i,-j)
+             endif
+            else
+             if (i.eq.isccortyp(10)) then
+             v1sccor(k,l,i,-j)=v1sccor(k,l,i,j)
+             v2sccor(k,l,i,-j)=-v2sccor(k,l,i,j)
+             else
+               if (j.eq.isccortyp(10)) then
+             v1sccor(k,l,-i,j)=v1sccor(k,l,i,j)
+             v2sccor(k,l,-i,j)=-v2sccor(k,l,i,j)
+               else
+             v1sccor(k,l,i,-j)=-v1sccor(k,l,i,j)
+             v2sccor(k,l,i,-j)=-v2sccor(k,l,i,j)
+             v1sccor(k,l,-i,-j)=v1sccor(k,l,i,j)
+             v2sccor(k,l,-i,-j)=-v2sccor(k,l,i,j)
+             v1sccor(k,l,-i,j)=v1sccor(k,l,i,-j)
+             v2sccor(k,l,-i,j)=-v2sccor(k,l,i,-j)
+                endif
+               endif
+            endif
+            v0ijsccor=v0ijsccor+si*v1sccor(k,l,i,j)
+            v0ijsccor1=v0ijsccor+si*v1sccor(k,l,-i,j)
+            v0ijsccor2=v0ijsccor+si*v1sccor(k,l,i,-j)
+            v0ijsccor3=v0ijsccor+si*v1sccor(k,l,-i,-j)
+            si=-si
+           enddo
+          do k=1,nlor_sccor(i,j)
+            read (isccor,*) kk,vlor1sccor(k,i,j),
+     &        vlor2sccor(k,i,j),vlor3sccor(k,i,j)
+            v0ijsccor=v0ijsccor+vlor1sccor(k,i,j)/
+     &(1+vlor3sccor(k,i,j)**2)
+          enddo
+          v0sccor(l,i,j)=v0ijsccor
+          v0sccor(l,-i,j)=v0ijsccor1
+          v0sccor(l,i,-j)=v0ijsccor2
+          v0sccor(l,-i,-j)=v0ijsccor3
           enddo
         enddo
       enddo
       close (isccor)
       if (lprint) then
         write (iout,'(/a/)') 'Torsional constants of SCCORR:'
-        do i=1,20
-          do j=1,20
+        do i=1,nsccortyp
+          do j=1,nsccortyp
             write (iout,*) 'ityp',i,' jtyp',j
-            do k=1,nterm_sccor
-              write (iout,'(2(1pe15.5))') v1sccor(k,i,j),v2sccor(k,i,j)
+            write (iout,*) 'Fourier constants'
+            do k=1,nterm_sccor(i,j)
+              write (iout,'(2(1pe15.5))')
+     & v1sccor(k,l,i,j),v2sccor(k,l,i,j)
+            enddo
+            write (iout,*) 'Lorenz constants'
+            do k=1,nlor_sccor(i,j)
+              write (iout,'(3(1pe15.5))')
+     &         vlor1sccor(k,i,j),vlor2sccor(k,i,j),vlor3sccor(k,i,j)
             enddo
           enddo
         enddo
@@ -613,7 +847,7 @@ C 9/18/99 (AL) Read coefficients of the Fourier expansion of the local
 C         interaction energy of the Gly, Ala, and Pro prototypes.
 C
       read (ifourier,*) nloctyp
-      do i=1,nloctyp
+      do i=0,nloctyp-1
         read (ifourier,*)
         read (ifourier,*) (b(ii,i),ii=1,13)
         if (lprint) then
@@ -622,30 +856,88 @@ C
         endif
         B1(1,i)  = b(3,i)
         B1(2,i)  = b(5,i)
+        B1(1,-i) = b(3,i)
+        B1(2,-i) = -b(5,i)
+c        b1(1,i)=0.0d0
+c        b1(2,i)=0.0d0
         B1tilde(1,i) = b(3,i)
-        B1tilde(2,i) =-b(5,i) 
+        B1tilde(2,i) =-b(5,i)
+        B1tilde(1,-i) =-b(3,i)
+        B1tilde(2,-i) =b(5,i)
+c        b1tilde(1,i)=0.0d0
+c        b1tilde(2,i)=0.0d0
         B2(1,i)  = b(2,i)
         B2(2,i)  = b(4,i)
+        B2(1,-i)  =b(2,i)
+        B2(2,-i)  =-b(4,i)
+
+c        b2(1,i)=0.0d0
+c        b2(2,i)=0.0d0
         CC(1,1,i)= b(7,i)
         CC(2,2,i)=-b(7,i)
         CC(2,1,i)= b(9,i)
         CC(1,2,i)= b(9,i)
+        CC(1,1,-i)= b(7,i)
+        CC(2,2,-i)=-b(7,i)
+        CC(2,1,-i)=-b(9,i)
+        CC(1,2,-i)=-b(9,i)
+c        CC(1,1,i)=0.0d0
+c        CC(2,2,i)=0.0d0
+c        CC(2,1,i)=0.0d0
+c        CC(1,2,i)=0.0d0
         Ctilde(1,1,i)=b(7,i)
         Ctilde(1,2,i)=b(9,i)
         Ctilde(2,1,i)=-b(9,i)
         Ctilde(2,2,i)=b(7,i)
+        Ctilde(1,1,-i)=b(7,i)
+        Ctilde(1,2,-i)=-b(9,i)
+        Ctilde(2,1,-i)=b(9,i)
+        Ctilde(2,2,-i)=b(7,i)
+
+c        Ctilde(1,1,i)=0.0d0
+c        Ctilde(1,2,i)=0.0d0
+c        Ctilde(2,1,i)=0.0d0
+c        Ctilde(2,2,i)=0.0d0
         DD(1,1,i)= b(6,i)
         DD(2,2,i)=-b(6,i)
         DD(2,1,i)= b(8,i)
         DD(1,2,i)= b(8,i)
+        DD(1,1,-i)= b(6,i)
+        DD(2,2,-i)=-b(6,i)
+        DD(2,1,-i)=-b(8,i)
+        DD(1,2,-i)=-b(8,i)
+c        DD(1,1,i)=0.0d0
+c        DD(2,2,i)=0.0d0
+c        DD(2,1,i)=0.0d0
+c        DD(1,2,i)=0.0d0
         Dtilde(1,1,i)=b(6,i)
         Dtilde(1,2,i)=b(8,i)
         Dtilde(2,1,i)=-b(8,i)
         Dtilde(2,2,i)=b(6,i)
+        Dtilde(1,1,-i)=b(6,i)
+        Dtilde(1,2,-i)=-b(8,i)
+        Dtilde(2,1,-i)=b(8,i)
+        Dtilde(2,2,-i)=b(6,i)
+
+c        Dtilde(1,1,i)=0.0d0
+c        Dtilde(1,2,i)=0.0d0
+c        Dtilde(2,1,i)=0.0d0
+c        Dtilde(2,2,i)=0.0d0
         EE(1,1,i)= b(10,i)+b(11,i)
         EE(2,2,i)=-b(10,i)+b(11,i)
         EE(2,1,i)= b(12,i)-b(13,i)
         EE(1,2,i)= b(12,i)+b(13,i)
+        EE(1,1,-i)= b(10,i)+b(11,i)
+        EE(2,2,-i)=-b(10,i)+b(11,i)
+        EE(2,1,-i)=-b(12,i)+b(13,i)
+        EE(1,2,-i)=-b(12,i)-b(13,i)
+
+c        ee(1,1,i)=1.0d0
+c        ee(2,2,i)=1.0d0
+c        ee(2,1,i)=0.0d0
+c        ee(1,2,i)=0.0d0
+c        ee(2,1,i)=ee(1,2,i)
+
       enddo
       if (lprint) then
       do i=1,nloctyp
@@ -690,8 +982,10 @@ C
         bpp (i,j)=-2.0D0*epp(i,j)*rri
         ael6(i,j)=elpp6(i,j)*4.2D0**6
         ael3(i,j)=elpp3(i,j)*4.2D0**3
+        lprint=.true.
         if (lprint) write(iout,'(2i3,4(1pe15.4))')i,j,app(i,j),bpp(i,j),
      &                    ael6(i,j),ael3(i,j)
+         lprint=.false.
         enddo
       enddo
 C
@@ -732,13 +1026,17 @@ C----------------------- LJK potential --------------------------------
       endif
       goto 50
 C---------------------- GB or BP potential -----------------------------
-   30 read (isidep,*)((eps(i,j),j=i,ntyp),i=1,ntyp),
-     &  (sigma0(i),i=1,ntyp),(sigii(i),i=1,ntyp),(chip0(i),i=1,ntyp),
-     &  (alp(i),i=1,ntyp)
+   30 do i=1,ntyp
+       read (isidep,*)(eps(i,j),j=i,ntyp)
+      enddo
+      read (isidep,*)(sigma0(i),i=1,ntyp)
+      read (isidep,*)(sigii(i),i=1,ntyp)
+      read (isidep,*)(chip(i),i=1,ntyp)
+      read (isidep,*)(alp(i),i=1,ntyp)
 C For the GB potential convert sigma'**2 into chi'
       if (ipot.eq.4) then
        do i=1,ntyp
-         chip(i)=(chip0(i)-1.0D0)/(chip0(i)+1.0D0)
+         chip(i)=(chip(i)-1.0D0)/(chip(i)+1.0D0)
         enddo
       endif
       if (lprint) then

diff --git a/source/wham/src-M/promienie.f b/source/wham/src-M/promienie.f
index 12a2e80..c2d8732 100644 (file)
--- a/source/wham/src-M/promienie.f
+++ b/source/wham/src-M/promienie.f
@@ -36,7 +36,7 @@
       enddo
       close (isidep1)
       do i=1,ntyp1
-        if (i.eq.10 .or. i.eq.21) then
+        if (i.eq.10 .or. i.eq.ntyp1) then
           dsc_inv(i)=0.0d0
         else
           dsc_inv(i)=1.0d0/dsc(i)

diff --git a/source/wham/src-M/readpdb.f b/source/wham/src-M/readpdb.f
index 93c9cbe..a65709e 100644 (file)
--- a/source/wham/src-M/readpdb.f
+++ b/source/wham/src-M/readpdb.f
@@ -27,7 +27,7 @@ C geometry.
         else if (card(:3).eq.'TER') then
 C End current chain
           ires_old=ires+1 
-          itype(ires_old)=21
+          itype(ires_old)=ntyp1
           ibeg=2
 c          write (iout,*) "Chain ended",ires,ishift,ires_old
           call sccenter(ires,iii,sccor)
@@ -48,7 +48,7 @@ c            write (iout,'(a80)') card
               ishift=ires-1
               if (res.ne.'GLY' .and. res.ne. 'ACE') then
                 ishift=ishift-1
-                itype(1)=21
+                itype(1)=ntyp1
               endif
 c              write (iout,*) "ires",ires," ibeg",ibeg," ishift",ishift
               ibeg=0          
@@ -85,7 +85,7 @@ C system
       nres=ires
       do i=2,nres-1
 c        write (iout,*) i,itype(i)
-        if (itype(i).eq.21) then
+        if (itype(i).eq.ntyp1) then
 c          write (iout,*) "dummy",i,itype(i)
           do j=1,3
             c(j,i)=((c(j,i-1)+c(j,i+1))/2+2*c(j,i-1)-c(j,i-2))/2
@@ -100,7 +100,7 @@ C Calculate the CM of the last side chain.
       nstart_sup=1
       if (itype(nres).ne.10) then
         nres=nres+1
-        itype(nres)=21
+        itype(nres)=ntyp1
         do j=1,3
           dcj=c(j,nres-2)-c(j,nres-3)
           c(j,nres)=c(j,nres-1)+dcj
@@ -116,7 +116,7 @@ C Calculate the CM of the last side chain.
         c(j,nres+1)=c(j,1)
         c(j,2*nres)=c(j,nres)
       enddo
-      if (itype(1).eq.21) then
+      if (itype(1).eq.ntyp1) then
         nsup=nsup-1
         nstart_sup=2
         do j=1,3
@@ -163,7 +163,7 @@ C Splits to single chain if occurs
       lll=lll+1
 cc      write (iout,*) "spraw lancuchy",(c(j,i),j=1,3)
       if (i.gt.1) then 
-      if (itype(i-1).eq.21) then
+      if ((itype(i-1).eq.ntyp1).and.(i.gt.2).and.(i.ne.nres)) then
       chain_length=lll-1
       kkk=kkk+1
 c       write (iout,*) "spraw lancuchy",(c(j,i),j=1,3)
@@ -179,6 +179,8 @@ c       write (iout,*) "spraw lancuchy",(c(j,i),j=1,3)
           endif
          enddo
       enddo
+      if (chain_length.eq.0) chain_length=nres
+      write (iout,*) chain_length
       do j=1,3
       chain_rep(j,chain_length,symetr)=chain_rep(j,chain_length,1)
       chain_rep(j,chain_length+nres,symetr)
@@ -281,7 +283,7 @@ c---------------------------------------------------------------------------
       do i=2,nres
         iti=itype(i)
         write (iout,*) i,i-1,(c(j,i),j=1,3),(c(j,i-1),j=1,3),dist(i,i-1)
-        if (itype(i-1).ne.21 .and. itype(i).ne.21 .and.
+        if (itype(i-1).ne.ntyp1 .and. itype(i).ne.ntyp1 .and.
      &    (dist(i,i-1).lt.2.0D0 .or. dist(i,i-1).gt.5.0D0)) then
           write (iout,'(a,i4)') 'Bad Cartesians for residue',i
           stop
@@ -289,12 +291,12 @@ c---------------------------------------------------------------------------
         theta(i+1)=alpha(i-1,i,i+1)
         if (i.gt.2) phi(i+1)=beta(i-2,i-1,i,i+1)
       enddo
-      if (itype(1).eq.21) then
+      if (itype(1).eq.ntyp1) then
         do j=1,3
           c(j,1)=c(j,2)+(c(j,3)-c(j,4))
         enddo
       endif
-      if (itype(nres).eq.21) then
+      if (itype(nres).eq.ntyp1) then
         do j=1,3
           c(j,nres)=c(j,nres-1)+(c(j,nres-2)-c(j,nres-3))
         enddo

diff --git a/source/wham/src-M/rescode.f b/source/wham/src-M/rescode.f
index b516fed..dbbb459 100644 (file)
--- a/source/wham/src-M/rescode.f
+++ b/source/wham/src-M/rescode.f
@@ -7,7 +7,7 @@
 
       if (itype.eq.0) then
 
-      do i=1,ntyp1
+      do i=-ntyp1,ntyp1
         if (ucase(nam).eq.restyp(i)) then
           rescode=i
           return
@@ -16,7 +16,7 @@
 
       else
 
-      do i=1,ntyp1
+      do i=-ntyp1,ntyp1
         if (nam(1:1).eq.onelet(i)) then
           rescode=i
           return  

diff --git a/source/wham/src-M/rmscalc.f b/source/wham/src-M/rmscalc.f
index 826167f..eecf900 100644 (file)
--- a/source/wham/src-M/rmscalc.f
+++ b/source/wham/src-M/rmscalc.f
@@ -161,7 +161,7 @@ c-------------------------------------------------------------------------
       do kkk=1,nperm
        nnsup=0
        do i=1,nres
-        if (itype(i).ne.21) then
+        if (itype(i).ne.ntyp1) then
           nnsup=nnsup+1
           do j=1,3
             cc(j,nnsup)=c(j,i)

diff --git a/source/wham/src-M/secondary.f b/source/wham/src-M/secondary.f
index 9c9bc7d..4088831 100644 (file)
--- a/source/wham/src-M/secondary.f
+++ b/source/wham/src-M/secondary.f
@@ -656,13 +656,13 @@ cd            write (iout,*)'helix',nhelix,ii1,j1
         
       if (lprint) then
 
-        write(iout,*) 'UNRES seq:'
+        write(iout,*) 'UNRES seq:',anatemp
         do j=1,nbfrag
          write(iout,*) 'beta ',(bfrag(i,j),i=1,4)
         enddo
   
         do j=1,nhfrag
-         write(iout,*) 'helix ',(hfrag(i,j),i=1,2)
+         write(iout,*) 'helix ',(hfrag(i,j),i=1,2),anatemp
         enddo
 
       endif   

diff --git a/source/wham/src-M/store_parm.F b/source/wham/src-M/store_parm.F
index 0727c01..8c44422 100644 (file)
--- a/source/wham/src-M/store_parm.F
+++ b/source/wham/src-M/store_parm.F
@@ -1,4 +1,4 @@
-      subroutine store_parm(iparm)
+              subroutine store_parm(iparm)
 C
 C Store parameters of set IPARM
 C valence angles and the side chains and energy parameters.
@@ -19,7 +19,7 @@ C
       include 'COMMON.SCROT'
       include 'COMMON.SCCOR'
       include 'COMMON.ALLPARM'
-      integer i,j,k,l,m,mm,iparm
+      integer i,j,k,l,m,mm,iparm,ichir1,ichir2,iblock,iii
 
 c Store weights
       ww_all(1,iparm)=wsc
@@ -53,11 +53,15 @@ c Store bond parameters
       enddo
 c Store bond angle parameters
 #ifdef CRYST_THETA
-      do i=1,ntyp
+      do i=-ntyp,ntyp
         a0thet_all(i,iparm)=a0thet(i)
+        do ichir1=-1,1
+        do ichir2=-1,1
         do j=1,2
-          athet_all(j,i,iparm)=athet(j,i)
-          bthet_all(j,i,iparm)=bthet(j,i)
+          athet_all(j,i,ichir1,ichir2,iparm)=athet(j,i,ichir1,ichir2)
+          bthet_all(j,i,ichir1,ichir2,iparm)=bthet(j,i,ichir1,ichir2)
+        enddo
+        enddo
         enddo
         do j=0,3
           polthet_all(j,i,iparm)=polthet(j,i)
@@ -77,42 +81,60 @@ c Store bond angle parameters
       nsingle_all(iparm)=nsingle
       ndouble_all(iparm)=ndouble
       nntheterm_all(iparm)=nntheterm
-      do i=1,ntyp1
+      do i=-ntyp,ntyp
         ithetyp_all(i,iparm)=ithetyp(i)
       enddo
-      do i=1,maxthetyp1
-        do j=1,maxthetyp1
-          do k=1,maxthetyp1
-            aa0thet_all(i,j,k,iparm)=aa0thet(i,j,k)
+      do iblock=1,2
+      do i=-maxthetyp1,maxthetyp1
+        do j=-maxthetyp1,maxthetyp1
+          do k=-maxthetyp1,maxthetyp1
+            aa0thet_all(i,j,k,iblock,iparm)=aa0thet(i,j,k,iblock)
             do l=1,ntheterm
-              aathet_all(l,i,j,k,iparm)=aathet(l,i,j,k)
+              aathet_all(l,i,j,k,iblock,iparm)=aathet(l,i,j,k,iblock)
             enddo
             do l=1,ntheterm2
               do m=1,nsingle
-                bbthet_all(m,l,i,j,k,iparm)=bbthet(m,l,i,j,k)
-                ccthet_all(m,l,i,j,k,iparm)=ccthet(m,l,i,j,k)
-                ddthet_all(m,l,i,j,k,iparm)=ddthet(m,l,i,j,k)
-                eethet_all(m,l,i,j,k,iparm)=eethet(m,l,i,j,k)
+                bbthet_all(m,l,i,j,k,iblock,iparm)=
+     & bbthet(m,l,i,j,k,iblock)
+                ccthet_all(m,l,i,j,k,iblock,iparm)=
+     &ccthet(m,l,i,j,k,iblock)
+                ddthet_all(m,l,i,j,k,iblock,iparm)=
+     &ddthet(m,l,i,j,k,iblock)
+                eethet_all(m,l,i,j,k,iblock,iparm)=
+     &eethet(m,l,i,j,k,iblock)
               enddo
             enddo
             do l=1,ntheterm3
               do m=1,ndouble
                 do mm=1,ndouble
-                 ffthet_all(mm,m,l,i,j,k,iparm)=ffthet(mm,m,l,i,j,k)
-                 ggthet_all(mm,m,l,i,j,k,iparm)=ggthet(mm,m,l,i,j,k)
+                if (iblock.eq.1) then
+                 ffthet_all1(mm,m,l,i,j,k,iparm)=
+     &   ffthet(mm,m,l,i,j,k,iblock)
+                 ggthet_all1(mm,m,l,i,j,k,iparm)=
+     &ggthet(mm,m,l,i,j,k,iblock)
+                  else
+                 ffthet_all2(mm,m,l,i,j,k,iparm)=
+     &   ffthet(mm,m,l,i,j,k,iblock)
+                 ggthet_all2(mm,m,l,i,j,k,iparm)=
+     &ggthet(mm,m,l,i,j,k,iblock)
+                  endif
                 enddo
               enddo
             enddo
           enddo
         enddo
       enddo
+      enddo
 #endif
 #ifdef CRYST_SC
 c Store the sidechain rotamer parameters
-      do i=1,ntyp
-        nlob_all(i,iparm)=nlob(i)
-        do j=1,nlob(i)
-          bsc_all(j,i,iparm)=bsc(j,i)
+      do i=-ntyp,ntyp
+       iii=iabs(i)
+cc       write (iout,*) i,"storeparm1"
+       if (i.eq.0) cycle
+        nlob_all(iii,iparm)=nlob(iii)
+        do j=1,nlob(iii)
+          bsc_all(j,iii,iparm)=bsc(j,iii)
           do k=1,3
             censc_all(k,j,i,iparm)=censc(k,j,i)
           enddo
@@ -131,44 +153,48 @@ c Store the sidechain rotamer parameters
       enddo
 #endif
 c Store the torsional parameters
-      do i=1,ntortyp
-        do j=1,ntortyp
-          v0_all(i,j,iparm)=v0(i,j)
-          nterm_all(i,j,iparm)=nterm(i,j)
-          nlor_all(i,j,iparm)=nlor(i,j)
-          do k=1,nterm(i,j)
-            v1_all(k,i,j,iparm)=v1(k,i,j)
-            v2_all(k,i,j,iparm)=v2(i,i,j)
+      do iblock=1,2
+      do i=-ntortyp+1,ntortyp-1
+        do j=-ntortyp+1,ntortyp-1
+          v0_all(i,j,iblock,iparm)=v0(i,j,iblock)
+          nterm_all(i,j,iblock,iparm)=nterm(i,j,iblock)
+          nlor_all(i,j,iblock,iparm)=nlor(i,j,iblock)
+          do k=1,nterm(i,j,iblock)
+            v1_all(k,i,j,iblock,iparm)=v1(k,i,j,iblock)
+            v2_all(k,i,j,iblock,iparm)=v2(k,i,j,iblock)
           enddo
-          do k=1,nlor(i,j)
+          do k=1,nlor(i,j,iblock)
             vlor1_all(k,i,j,iparm)=vlor1(k,i,j)
             vlor2_all(k,i,j,iparm)=vlor2(k,i,j)
             vlor3_all(k,i,j,iparm)=vlor3(k,i,j)
           enddo
         enddo
+      enddo
       enddo  
 c Store the double torsional parameters
-      do i=1,ntortyp
-        do j=1,ntortyp
-          do k=1,ntortyp
-            ntermd1_all(i,j,k,iparm)=ntermd_1(i,j,k)
-            ntermd2_all(i,j,k,iparm)=ntermd_2(i,j,k)
-            do l=1,ntermd_1(i,j,k)
-              v1c_all(1,l,i,j,k,iparm)=v1c(1,l,i,j,k)
-              v1c_all(2,l,i,j,k,iparm)=v1c(2,l,i,j,k)
-              v2c_all(1,l,i,j,k,iparm)=v2c(1,l,i,j,k)
-              v2c_all(2,l,i,j,k,iparm)=v2c(2,l,i,j,k)
+      do iblock=1,2
+      do i=-ntortyp+1,ntortyp-1
+        do j=-ntortyp+1,ntortyp-1
+          do k=-ntortyp+1,ntortyp-1
+            ntermd1_all(i,j,k,iblock,iparm)=ntermd_1(i,j,k,iblock)
+            ntermd2_all(i,j,k,iblock,iparm)=ntermd_2(i,j,k,iblock)
+            do l=1,ntermd_1(i,j,k,iblock)
+              v1c_all(1,l,i,j,k,iblock,iparm)=v1c(1,l,i,j,k,iblock)
+              v1c_all(2,l,i,j,k,iblock,iparm)=v1c(2,l,i,j,k,iblock)
+              v2c_all(1,l,i,j,k,iblock,iparm)=v2c(1,l,i,j,k,iblock)
+              v2c_all(2,l,i,j,k,iblock,iparm)=v2c(2,l,i,j,k,iblock)
             enddo
-            do l=1,ntermd_2(i,j,k)
-              do m=1,ntermd_2(i,j,k)
-                v2s_all(l,m,i,j,k,iparm)=v2s(l,m,i,j,k)
+            do l=1,ntermd_2(i,j,k,iblock)
+              do m=1,ntermd_2(i,j,k,iblock)
+                v2s_all(l,m,i,j,k,iblock,iparm)=v2s(l,m,i,j,k,iblock)
               enddo
             enddo
           enddo
         enddo
       enddo
+      enddo
 c Store parameters of the cumulants
-      do i=1,nloctyp
+      do i=-nloctyp,nloctyp
         do j=1,2
           b1_all(j,i,iparm)=b1(j,i)
           b1tilde_all(j,i,iparm)=b1tilde(j,i)
@@ -226,12 +252,17 @@ c Store disulfide-bond parameters
       v2ss_all(iparm)=v2ss
       v3ss_all(iparm)=v3ss
 c Store SC-backbone correlation parameters
-      nterm_sccor_all(iparm)=nterm_sccor
-      do i=1,20
-        do j=1,20
-          do k=1,nterm_sccor
-            v1sccor_all(k,i,j,iparm)=v1sccor(k,i,j)
-            v2sccor_all(k,i,j,iparm)=v2sccor(k,i,j)
+      do i=-nsccortyp,nsccortyp
+       do j=-nsccortyp,nsccortyp
+
+      nterm_sccor_all(j,i,iparm)=nterm_sccor(j,i)
+c      do i=1,20
+c        do j=1,20
+         do l=1,3
+          do k=1,nterm_sccor(j,i)
+            v1sccor_all(k,l,j,i,iparm)=v1sccor(k,l,j,i)
+            v2sccor_all(k,l,j,i,iparm)=v2sccor(k,l,j,i)
+           enddo
           enddo
         enddo
       enddo
@@ -259,7 +290,7 @@ C
       include 'COMMON.SCROT'
       include 'COMMON.SCCOR'
       include 'COMMON.ALLPARM'
-      integer i,j,k,l,m,mm,iparm
+      integer i,j,k,l,m,mm,iparm,ichir1,ichir2,iblock,iii
 
 c Restore weights
       wsc=ww_all(1,iparm)
@@ -293,11 +324,15 @@ c Restore bond parameters
       enddo
 c Restore bond angle parameters
 #ifdef CRYST_THETA
-      do i=1,ntyp
+      do i=-ntyp,ntyp
         a0thet(i)=a0thet_all(i,iparm)
+        do ichir1=-1,1
+        do ichir2=-1,1
         do j=1,2
-          athet(j,i)=athet_all(j,i,iparm)
-          bthet(j,i)=bthet_all(j,i,iparm)
+          athet(j,i,ichir1,ichir2)=athet_all(j,i,ichir1,ichir2,iparm)
+          bthet(j,i,ichir1,ichir2)=bthet_all(j,i,ichir1,ichir2,iparm)
+        enddo
+        enddo
         enddo
         do j=0,3
           polthet(j,i)=polthet_all(j,i,iparm)
@@ -317,42 +352,59 @@ c Restore bond angle parameters
       nsingle=nsingle_all(iparm)
       ndouble=ndouble_all(iparm)
       nntheterm=nntheterm_all(iparm)
-      do i=1,ntyp1
+      do i=-ntyp,ntyp
         ithetyp(i)=ithetyp_all(i,iparm)
       enddo
-      do i=1,maxthetyp1
-        do j=1,maxthetyp1
-          do k=1,maxthetyp1
-            aa0thet(i,j,k)=aa0thet_all(i,j,k,iparm)
+      do iblock=1,2
+      do i=-maxthetyp1,maxthetyp1
+        do j=-maxthetyp1,maxthetyp1
+          do k=-maxthetyp1,maxthetyp1
+            aa0thet(i,j,k,iblock)=aa0thet_all(i,j,k,iblock,iparm)
             do l=1,ntheterm
-              aathet(l,i,j,k)=aathet_all(l,i,j,k,iparm)
+              aathet(l,i,j,k,iblock)=aathet_all(l,i,j,k,iblock,iparm)
             enddo
             do l=1,ntheterm2
               do m=1,nsingle
-                bbthet(m,l,i,j,k)=bbthet_all(m,l,i,j,k,iparm)
-                ccthet(m,l,i,j,k)=ccthet_all(m,l,i,j,k,iparm)
-                ddthet(m,l,i,j,k)=ddthet_all(m,l,i,j,k,iparm)
-                eethet(m,l,i,j,k)=eethet_all(m,l,i,j,k,iparm)
+                bbthet(m,l,i,j,k,iblock)=
+     &bbthet_all(m,l,i,j,k,iblock,iparm)
+                ccthet(m,l,i,j,k,iblock)=
+     &ccthet_all(m,l,i,j,k,iblock,iparm)
+                ddthet(m,l,i,j,k,iblock)=
+     &ddthet_all(m,l,i,j,k,iblock,iparm)
+                eethet(m,l,i,j,k,iblock)=
+     &eethet_all(m,l,i,j,k,iblock,iparm)
               enddo
             enddo
             do l=1,ntheterm3
               do m=1,ndouble
                 do mm=1,ndouble
-                 ffthet(mm,m,l,i,j,k)=ffthet_all(mm,m,l,i,j,k,iparm)
-                 ggthet(mm,m,l,i,j,k)=ggthet_all(mm,m,l,i,j,k,iparm)
+                if (iblock.eq.1) then
+                 ffthet(mm,m,l,i,j,k,iblock)=
+     &ffthet_all1(mm,m,l,i,j,k,iparm)
+                 ggthet(mm,m,l,i,j,k,iblock)=
+     &ggthet_all1(mm,m,l,i,j,k,iparm)
+                else
+                 ffthet(mm,m,l,i,j,k,iblock)=
+     &ffthet_all2(mm,m,l,i,j,k,iparm)
+                 ggthet(mm,m,l,i,j,k,iblock)=
+     &ggthet_all2(mm,m,l,i,j,k,iparm)
+                endif
                 enddo
               enddo
             enddo
           enddo
         enddo
       enddo
+      enddo
 #endif
 c Restore the sidechain rotamer parameters
 #ifdef CRYST_SC
-      do i=1,ntyp
-        nlob(i)=nlob_all(i,iparm)
-        do j=1,nlob(i)
-          bsc(j,i)=bsc_all(j,i,iparm)
+      do i=-ntyp,ntyp
+        if (i.eq.0) cycle
+        iii=iabs(i)
+        nlob(iii)=nlob_all(iii,iparm)
+        do j=1,nlob(iii)
+          bsc(j,iii)=bsc_all(j,iii,iparm)
           do k=1,3
             censc(k,j,i)=censc_all(k,j,i,iparm)
           enddo
@@ -371,44 +423,48 @@ c Restore the sidechain rotamer parameters
       enddo
 #endif
 c Restore the torsional parameters
-      do i=1,ntortyp
-        do j=1,ntortyp
-          v0(i,j)=v0_all(i,j,iparm)
-          nterm(i,j)=nterm_all(i,j,iparm)
-          nlor(i,j)=nlor_all(i,j,iparm)
-          do k=1,nterm(i,j)
-            v1(k,i,j)=v1_all(k,i,j,iparm)
-            v2(i,i,j)=v2_all(k,i,j,iparm)
+      do iblock=1,2
+      do i=-ntortyp+1,ntortyp-1
+        do j=-ntortyp+1,ntortyp-1
+          v0(i,j,iblock)=v0_all(i,j,iblock,iparm)
+          nterm(i,j,iblock)=nterm_all(i,j,iblock,iparm)
+          nlor(i,j,iblock)=nlor_all(i,j,iblock,iparm)
+          do k=1,nterm(i,j,iblock)
+            v1(k,i,j,iblock)=v1_all(k,i,j,iblock,iparm)
+            v2(k,i,j,iblock)=v2_all(k,i,j,iblock,iparm)
           enddo
-          do k=1,nlor(i,j)
+          do k=1,nlor(i,j,iblock)
             vlor1(k,i,j)=vlor1_all(k,i,j,iparm)
             vlor2(k,i,j)=vlor2_all(k,i,j,iparm)
             vlor3(k,i,j)=vlor3_all(k,i,j,iparm)
           enddo
         enddo
       enddo  
+      enddo
 c Restore the double torsional parameters
-      do i=1,ntortyp
-        do j=1,ntortyp
-          do k=1,ntortyp
-            ntermd_1(i,j,k)=ntermd1_all(i,j,k,iparm)
-            ntermd_2(i,j,k)=ntermd2_all(i,j,k,iparm)
-            do l=1,ntermd_1(i,j,k)
-              v1c(1,l,i,j,k)=v1c_all(1,l,i,j,k,iparm)
-              v1c(2,l,i,j,k)=v1c_all(2,l,i,j,k,iparm)
-              v2c(1,l,i,j,k)=v2c_all(1,l,i,j,k,iparm)
-              v2c(2,l,i,j,k)=v2c_all(2,l,i,j,k,iparm)
+      do iblock=1,2
+      do i=-ntortyp+1,ntortyp-1
+        do j=-ntortyp+1,ntortyp-1
+          do k=-ntortyp+1,ntortyp-1
+            ntermd_1(i,j,k,iblock)=ntermd1_all(i,j,k,iblock,iparm)
+            ntermd_2(i,j,k,iblock)=ntermd2_all(i,j,k,iblock,iparm)
+            do l=1,ntermd_1(i,j,k,iblock)
+              v1c(1,l,i,j,k,iblock)=v1c_all(1,l,i,j,k,iblock,iparm)
+              v1c(2,l,i,j,k,iblock)=v1c_all(2,l,i,j,k,iblock,iparm)
+              v2c(1,l,i,j,k,iblock)=v2c_all(1,l,i,j,k,iblock,iparm)
+              v2c(2,l,i,j,k,iblock)=v2c_all(2,l,i,j,k,iblock,iparm)
             enddo
-            do l=1,ntermd_2(i,j,k)
-              do m=1,ntermd_2(i,j,k)
-                v2s(l,m,i,j,k)=v2s_all(l,m,i,j,k,iparm)
+            do l=1,ntermd_2(i,j,k,iblock)
+              do m=1,ntermd_2(i,j,k,iblock)
+                v2s(l,m,i,j,k,iblock)=v2s_all(l,m,i,j,k,iblock,iparm)
               enddo
             enddo
           enddo
         enddo
       enddo
+      enddo
 c Restore parameters of the cumulants
-      do i=1,nloctyp
+      do i=-nloctyp,nloctyp
         do j=1,2
           b1(j,i)=b1_all(j,i,iparm)
           b1tilde(j,i)=b1tilde_all(j,i,iparm)
@@ -466,12 +522,15 @@ c Restore disulfide-bond parameters
       v2ss=v2ss_all(iparm)
       v3ss=v3ss_all(iparm)
 c Restore SC-backbone correlation parameters
-      nterm_sccor=nterm_sccor_all(iparm)
-      do i=1,20
-        do j=1,20
-          do k=1,nterm_sccor
-            v1sccor(k,i,j)=v1sccor_all(k,i,j,iparm)
-            v2sccor(k,i,j)=v2sccor_all(k,i,j,iparm)
+      do i=-nsccortyp,nsccortyp
+       do j=-nsccortyp,nsccortyp
+
+      nterm_sccor(j,i)=nterm_sccor_all(j,i,iparm)
+        do l=1,3
+           do k=1,nterm_sccor(j,i)
+            v1sccor(k,l,j,i)=v1sccor_all(k,l,j,i,iparm)
+            v2sccor(k,l,j,i)=v2sccor_all(k,l,j,i,iparm)
+           enddo
           enddo
         enddo
       enddo

diff --git a/source/wham/src-M/tmptmp b/source/wham/src-M/tmptmp
deleted file mode 100644 (file)
index fb6f043..0000000
--- a/source/wham/src-M/tmptmp
+++ /dev/null
@@ -1 +0,0 @@
-aks255

diff --git a/source/wham/src/COMMON.ALLPARM b/source/wham/src/COMMON.ALLPARM
index 0dbe565..3cf2c2f 100644 (file)
--- a/source/wham/src/COMMON.ALLPARM
+++ b/source/wham/src/COMMON.ALLPARM
@@ -3,10 +3,12 @@
      & vbldsc0_all(maxbondterm,ntyp,max_parm),
      & aksc_all(maxbondterm,ntyp,max_parm),
      & abond0_all(maxbondterm,ntyp,max_parm),
-     & a0thet_all(ntyp,max_parm),athet_all(2,ntyp,max_parm),
-     & bthet_all(2,ntyp,max_parm),polthet_all(0:3,ntyp,max_parm),
-     & gthet_all(3,ntyp,max_parm),theta0_all(ntyp,max_parm),
-     & sig0_all(ntyp,max_parm),sigc0_all(ntyp,max_parm),
+     & a0thet_all(-ntyp:ntyp,max_parm),
+     & athet_all(2,-ntyp:ntyp,-1:1,-1:1,max_parm),
+     & bthet_all(2,-ntyp:ntyp,-1:1,-1:1,max_parm),
+     & polthet_all(0:3,-ntyp:ntyp,max_parm),
+     & gthet_all(3,-ntyp:ntyp,max_parm),theta0_all(-ntyp:ntyp,max_parm),
+     & sig0_all(-ntyp:ntyp,max_parm),sigc0_all(-ntyp:ntyp,max_parm),
      & aa0thet_all(maxthetyp1,maxthetyp1,maxthetyp1,max_parm),
      & aathet_all(maxtheterm,maxthetyp1,maxthetyp1,maxthetyp1,max_parm),
      & bbthet_all(maxsingle,maxtheterm2,maxthetyp1,maxthetyp1,
@@ -22,23 +24,32 @@
      & ggthet_all(maxdouble,maxdouble,maxtheterm3,maxthetyp1,maxthetyp1,
      &  maxthetyp1,max_parm),
      & dsc_all(ntyp1,max_parm),bsc_all(maxlob,ntyp,max_parm),
-     & censc_all(3,maxlob,ntyp,max_parm),
-     & gaussc_all(3,3,maxlob,ntyp,max_parm),dsc0_all(ntyp1,max_parm),
+     & censc_all(3,maxlob,-ntyp:ntyp,max_parm),
+     & gaussc_all(3,3,maxlob,-ntyp:ntyp,max_parm),
+     & dsc0_all(ntyp1,max_parm),
      & sc_parmin_all(65,ntyp,max_parm),
-     & v0_all(maxtor,maxtor,max_parm),
-     & v1_all(maxterm,maxtor,maxtor,max_parm),
-     & v2_all(maxterm,maxtor,maxtor,max_parm),
+     & v0_all(-maxtor:maxtor,-maxtor:maxtor,2,max_parm),
+     & v1_all(maxterm,-maxtor:maxtor,-maxtor:maxtor,2,max_parm),
+     & v2_all(maxterm,-maxtor:maxtor,-maxtor:maxtor,2,max_parm),
      & vlor1_all(maxlor,maxtor,maxtor,max_parm),
      & vlor2_all(maxlor,maxtor,maxtor,max_parm),
      & vlor3_all(maxlor,maxtor,maxtor,max_parm),
-     & v1c_all(2,maxtermd_1,maxtor,maxtor,maxtor,max_parm),
-     & v1s_all(2,maxtermd_1,maxtor,maxtor,maxtor,max_parm),
-     & v2c_all(maxtermd_2,maxtermd_2,maxtor,maxtor,maxtor,max_parm),
-     & v2s_all(maxtermd_2,maxtermd_2,maxtor,maxtor,maxtor,max_parm),
-     & b1_all(2,maxtor,max_parm),b2_all(2,maxtor,max_parm),
-     & cc_all(2,2,maxtor,max_parm),dd_all(2,2,maxtor,max_parm),
-     & ee_all(2,2,maxtor,max_parm),ctilde_all(2,2,maxtor,max_parm),
-     & dtilde_all(2,2,maxtor,max_parm),b1tilde_all(2,maxtor,max_parm),
+     & v1c_all(2,maxtermd_1,-maxtor:maxtor,-maxtor:maxtor,
+     & -maxtor:maxtor,2,max_parm),
+     & v1s_all(2,maxtermd_1,-maxtor:maxtor,-maxtor:maxtor,
+     & -maxtor:maxtor,2,max_parm),
+     & v2c_all(maxtermd_2,maxtermd_2,-maxtor:maxtor,
+     & -maxtor:maxtor,-maxtor:maxtor,2,max_parm),
+     & v2s_all(maxtermd_2,maxtermd_2,-maxtor:maxtor,-maxtor:maxtor,
+     & -maxtor:maxtor,2,max_parm),
+     & b1_all(2,-maxtor:maxtor,max_parm),
+     & b2_all(2,-maxtor:maxtor,max_parm),
+     & cc_all(2,2,-maxtor:maxtor,max_parm),
+     & dd_all(2,2,-maxtor:maxtor,max_parm),
+     & ee_all(2,2,-maxtor:maxtor,max_parm),
+     & ctilde_all(2,2,-maxtor:maxtor,max_parm),
+     & dtilde_all(2,2,-maxtor:maxtor,max_parm),
+     & b1tilde_all(2,-maxtor:maxtor,max_parm),
      & app_all(2,2,max_parm),bpp_all(2,2,max_parm),
      & ael6_all(2,2,max_parm),ael3_all(2,2,max_parm),
      & aad_all(ntyp,2,max_parm),bad_all(ntyp,2,max_parm),
@@ -52,10 +63,13 @@
      & v1ss_all(max_parm),v2ss_all(max_parm),v3ss_all(max_parm),
      & v1sccor_all(maxterm_sccor,3,ntyp,ntyp,max_parm),
      & v2sccor_all(maxterm_sccor,3,ntyp,ntyp,max_parm)
-      integer nlob_all(ntyp1,max_parm),nlor_all(maxtor,maxtor,max_parm),
-     & nterm_all(maxtor,maxtor,max_parm),
-     & ntermd1_all(maxtor,maxtor,maxtor,max_parm),
-     & ntermd2_all(maxtor,maxtor,maxtor,max_parm),
+      integer nlob_all(ntyp1,max_parm),
+     & nlor_all(-maxtor:maxtor,-maxtor:maxtor,2,max_parm),
+     & nterm_all(-maxtor:maxtor,-maxtor:maxtor,2,max_parm),
+     & ntermd1_all(-maxtor:maxtor,-maxtor:maxtor,
+     & -maxtor:maxtor,2,max_parm),
+     & ntermd2_all(-maxtor:maxtor,-maxtor:maxtor,
+     & -maxtor:maxtor,2,max_parm),
      & nbondterm_all(ntyp,max_parm),nthetyp_all(max_parm),
      & ithetyp_all(ntyp1,max_parm),ntheterm_all(max_parm),
      & ntheterm2_all(max_parm),ntheterm3_all(max_parm),

diff --git a/source/wham/src/Makefile b/source/wham/src/Makefile
deleted file mode 120000 (symlink)
index 8453cddeb7b08caf0a886e4bb11a3abc3a14980c..0000000000000000000000000000000000000000
--- a/source/wham/src/Makefile
+++ /dev/null
@@ -1 +0,0 @@
-Makefile_MPICH_ifort
\ No newline at end of file

diff --git a/source/wham/src/Makefile b/source/wham/src/Makefile
new file mode 100644 (file)
index 0000000000000000000000000000000000000000..6851373710a408c55cfee76b674a57926641f099
--- /dev/null
+++ b/source/wham/src/Makefile
@@ -0,0 +1,69 @@
+INSTALL_DIR = /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh
+BIN = ../../../bin/wham/
+FC= ifort
+#OPT = -mcmodel=medium -O3 -ip -w
+OPT = -mcmodel=medium -g -CB
+FFLAGS = ${OPT} -c -I. -I./include_unres -I$(INSTALL_DIR)/include
+LIBS = -L$(INSTALL_DIR)/lib -lmpich -lpmpich ../../lib/xdrf/libxdrf.a
+CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DPROCOR -DPGI -DISNAN -DAMD64 \
+       -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
+
+.f.o:
+       ${FC} ${FFLAGS} $*.f
+
+.F.o:
+       ${FC} ${FFLAGS} ${CPPFLAGS} $*.F
+
+all: make_dbase
+
+objects = \
+       wham_multparm.o \
+       bxread.o \
+       xread.o \
+       cxread.o \
+       enecalc1.o \
+       energy_p_new.o \
+       initialize_p.o \
+       molread_zs.o \
+       openunits.o \
+        gnmr1.o \
+       readrtns.o \
+       arcos.o \
+       cartder.o \
+       cartprint.o \
+       chainbuild.o \
+       geomout.o \
+       icant.o \
+       intcor.o \
+       int_from_cart.o \
+       make_ensemble1.o \
+       matmult.o \
+       misc.o \
+       mygetenv.o \
+       parmread.o \
+       pinorm.o \
+       printmat.o \
+       proc_proc.o \
+       rescode.o \
+       setup_var.o \
+       slices.o \
+       store_parm.o \
+       timing.o \
+       wham_calc1.o
+
+objects_compar = \
+        readrtns_compar.o \
+        readpdb.o fitsq.o contact.o \
+        elecont.o contfunc.o cont_frag.o conf_compar.o match_contact.o \
+        angnorm.o odlodc.o promienie.o qwolynes.o read_ref_str.o \
+        rmscalc.o secondary.o proc_cont.o define_pairs.o mysort.o
+
+make_dbase: ${objects} ${objects_compar}
+       cc -o compinfo compinfo.c
+       ./compinfo
+       ${FC} -c ${FFLAGS} cinfo.f
+       $(FC) ${OPT} ${objects} ${objects_compar} cinfo.o \
+       ${LIBS} -static-intel -o ${BIN}/wham_multparm-ham_rep-oldparm
+
+clean:
+       /bin/rm *.o

diff --git a/source/wham/src/cartder.f b/source/wham/src/cartder.f
index ed14f18..693fd60 100644 (file)
--- a/source/wham/src/cartder.f
+++ b/source/wham/src/cartder.f
@@ -263,7 +263,7 @@ cd        print '(3f8.3)',(dcdv(k,ind1),k=1,3)
 * Derivatives in alpha and omega:
 *
       do i=2,nres-1
-       dsci=dsc(itype(i))
+       dsci=dsc(iabs(itype(i)))
        alphi=alph(i)
        omegi=omeg(i)
 cd      print *,'i=',i,' dsci=',dsci,' alphi=',alphi,' omegi=',omegi

diff --git a/source/wham/src/cinfo.f b/source/wham/src/cinfo.f
new file mode 100644 (file)
index 0000000..ae9a3a6
--- /dev/null
+++ b/source/wham/src/cinfo.f
@@ -0,0 +1,61 @@
+C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C
+C 0 0 578
+      subroutine cinfo
+      include 'COMMON.IOUNITS'
+      write(iout,*)'++++ Compile info ++++'
+      write(iout,*)'Version 0.0 build 578'
+      write(iout,*)'compiled Tue Oct 30 08:00:06 2012'
+      write(iout,*)'compiled by aks255@matrix.chem.cornell.edu'
+      write(iout,*)'OS name:    Linux '
+      write(iout,*)'OS release: 2.6.34.9-69.fc13.x86_64 '
+      write(iout,*)'OS version:',
+     & ' #1 SMP Tue May 3 09:23:03 UTC 2011 '
+      write(iout,*)'flags:'
+      write(iout,*)'INSTALL_DIR = /users/software/mpich-1.2.7p1_int...'
+      write(iout,*)'BIN = ../../../bin/wham/'
+      write(iout,*)'FC= ifort'
+      write(iout,*)'OPT = -mcmodel=medium -g -CB'
+      write(iout,*)'FFLAGS = ${OPT} -c -I. -I./include_unres -I$(IN...'
+      write(iout,*)'LIBS = -L$(INSTALL_DIR)/lib -lmpich -lpmpich .....'
+      write(iout,*)'CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DP...'
+      write(iout,*)'objects = \\'
+      write(iout,*)'   wham_multparm.o \\'
+      write(iout,*)'   bxread.o \\'
+      write(iout,*)'   xread.o \\'
+      write(iout,*)'   cxread.o \\'
+      write(iout,*)'   enecalc1.o \\'
+      write(iout,*)'   energy_p_new.o \\'
+      write(iout,*)'   initialize_p.o \\'
+      write(iout,*)'   molread_zs.o \\'
+      write(iout,*)'   openunits.o \\'
+      write(iout,*)'        gnmr1.o \\'
+      write(iout,*)'   readrtns.o \\'
+      write(iout,*)'   arcos.o \\'
+      write(iout,*)'   cartder.o \\'
+      write(iout,*)'   cartprint.o \\'
+      write(iout,*)'   chainbuild.o \\'
+      write(iout,*)'   geomout.o \\'
+      write(iout,*)'   icant.o \\'
+      write(iout,*)'   intcor.o \\'
+      write(iout,*)'   int_from_cart.o \\'
+      write(iout,*)'   make_ensemble1.o \\'
+      write(iout,*)'   matmult.o \\'
+      write(iout,*)'   misc.o \\'
+      write(iout,*)'   mygetenv.o \\'
+      write(iout,*)'   parmread.o \\'
+      write(iout,*)'   pinorm.o \\'
+      write(iout,*)'   printmat.o \\'
+      write(iout,*)'   proc_proc.o \\'
+      write(iout,*)'   rescode.o \\'
+      write(iout,*)'   setup_var.o \\'
+      write(iout,*)'   slices.o \\'
+      write(iout,*)'   store_parm.o \\'
+      write(iout,*)'   timing.o \\'
+      write(iout,*)'   wham_calc1.o'
+      write(iout,*)'objects_compar = \\'
+      write(iout,*)'        readrtns_compar.o \\'
+      write(iout,*)'        readpdb.o fitsq.o contact.o \\'
+      write(iout,*)'        elecont.o contfunc.o cont_frag.o conf_c...'
+      write(iout,*)'++++ End of compile info ++++'
+      return
+      end

diff --git a/source/wham/src/contact.f b/source/wham/src/contact.f
index 5b05d57..fb5a57b 100644 (file)
--- a/source/wham/src/contact.f
+++ b/source/wham/src/contact.f
@@ -29,9 +29,9 @@
       endif
   110 format (a,'(',i3,')',9f8.3)
       do i=ist,ien-kkk
-        iti=itype(i)
+        iti=iabs(itype(i))
         do j=i+kkk,ien
-          itj=itype(j)
+          itj=iabs(itype(j))
           itypi=iti
           itypj=itj
           xj = c(1,nres+j)-c(1,nres+i)    
@@ -92,7 +92,7 @@ c     &       csc
           it2=itype(i2)
           write (iout,'(i3,2x,a,i4,2x,a,i4,5f8.3,3f10.5)') 
      &     i,restyp(it1),i1,restyp(it2),i2,cscore(i),
-     &     sc_cutoff(it1,it2),ddsc(i),ddla(i),ddlb(i),
+     &     sc_cutoff(iabs(it1),iabs(it2)),ddsc(i),ddla(i),ddlb(i),
      &     omt1(i),omt2(i),omt12(i)
         enddo
       endif

diff --git a/source/wham/src/enecalc1.F b/source/wham/src/enecalc1.F
index 01e5684..e166b97 100644 (file)
--- a/source/wham/src/enecalc1.F
+++ b/source/wham/src/enecalc1.F
@@ -201,6 +201,10 @@ c        call pdbout(ii+1,beta_h(ib,ipar),efree,energia(0),0.0d0,rmsdev)
              write (iout,*)
 
               errmsg_count=errmsg_count+1
+              call pdbout(indstart(me1)+iii,
+     & 1.0d0/(1.987D-3*beta_h(ib,ipar)),
+     &energia(0),eini,0.0d0,0.0d0)
+              call enerprint(energia(0),fT)
               if (errmsg_count.gt.maxerrmsg_count) 
      &          write (iout,*) "Too many warning messages"
               if (einicheck.gt.1) then
@@ -789,7 +793,8 @@ c------------------------------------------------------------------------------
       enddo
       do j=nnt,nct
         itj=itype(j)
-        if (itype(j).ne.10 .and. (vbld(nres+j)-dsc(itj)).gt.2.0d0) then
+        if (itype(j).ne.10 .and.(vbld(nres+j)-dsc(iabs(itj))).gt.2.0d0) 
+     & then
           if (iprint.gt.0) 
      &    write (iout,*) "Bad CA-SC bond length",j," ",vbld(nres+j),
      &     " for conformation",ii

diff --git a/source/wham/src/energy_p_new.F b/source/wham/src/energy_p_new.F
index b6540fb..a53e6e9 100644 (file)
--- a/source/wham/src/energy_p_new.F
+++ b/source/wham/src/energy_p_new.F
@@ -229,7 +229,7 @@ C
      &   +wturn3*fact(2)*gel_loc_turn3(i)
      &   +wturn6*fact(5)*gel_loc_turn6(i)
      &   +wel_loc*fact(2)*gel_loc_loc(i)
-     &   +wsccor*fact(1)*gsccor_loc(i)
+c     &   +wsccor*fact(1)*gsccor_loc(i)
       enddo
       endif
       return
@@ -369,8 +369,9 @@ cd    print *,'Entering ELJ nnt=',nnt,' nct=',nct,' expon=',expon
       evdw=0.0D0
       evdw_t=0.0d0
       do i=iatsc_s,iatsc_e
-        itypi=itype(i)
-        itypi1=itype(i+1)
+        itypi=iabs(itype(i))
+        if (itypi.eq.ntyp1) cycle
+        itypi1=iabs(itype(i+1))
         xi=c(1,nres+i)
         yi=c(2,nres+i)
         zi=c(3,nres+i)
@@ -383,7 +384,8 @@ C
 cd        write (iout,*) 'i=',i,' iint=',iint,' istart=',istart(i,iint),
 cd   &                  'iend=',iend(i,iint)
           do j=istart(i,iint),iend(i,iint)
-            itypj=itype(j)
+            itypj=iabs(itype(j))
+            if (itypj.eq.ntyp1) cycle
             xj=c(1,nres+j)-xi
             yj=c(2,nres+j)-yi
             zj=c(3,nres+j)-zi
@@ -540,8 +542,9 @@ c     print *,'Entering ELJK nnt=',nnt,' nct=',nct,' expon=',expon
       evdw=0.0D0
       evdw_t=0.0d0
       do i=iatsc_s,iatsc_e
-        itypi=itype(i)
-        itypi1=itype(i+1)
+        itypi=iabs(itype(i))
+        if (itypi.eq.ntyp1) cycle
+        itypi1=iabs(itype(i+1))
         xi=c(1,nres+i)
         yi=c(2,nres+i)
         zi=c(3,nres+i)
@@ -550,7 +553,8 @@ C Calculate SC interaction energy.
 C
         do iint=1,nint_gr(i)
           do j=istart(i,iint),iend(i,iint)
-            itypj=itype(j)
+            itypj=iabs(itype(j))
+            if (itypj.eq.ntyp1) cycle
             xj=c(1,nres+j)-xi
             yj=c(2,nres+j)-yi
             zj=c(3,nres+j)-zi
@@ -651,8 +655,8 @@ c     else
 c     endif
       ind=0
       do i=iatsc_s,iatsc_e
-        itypi=itype(i)
-        itypi1=itype(i+1)
+        itypi=iabs(itype(i))
+        itypi1=iabs(itype(i+1))
         xi=c(1,nres+i)
         yi=c(2,nres+i)
         zi=c(3,nres+i)
@@ -666,7 +670,7 @@ C
         do iint=1,nint_gr(i)
           do j=istart(i,iint),iend(i,iint)
             ind=ind+1
-            itypj=itype(j)
+            itypj=iabs(itype(j))
             dscj_inv=vbld_inv(j+nres)
             chi1=chi(itypi,itypj)
             chi2=chi(itypj,itypi)
@@ -788,8 +792,8 @@ c     print *,'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon
 c      if (icall.gt.0) lprn=.true.
       ind=0
       do i=iatsc_s,iatsc_e
-        itypi=itype(i)
-        itypi1=itype(i+1)
+        itypi=iabs(itype(i))
+        itypi1=iabs(itype(i+1))
         xi=c(1,nres+i)
         yi=c(2,nres+i)
         zi=c(3,nres+i)
@@ -818,7 +822,7 @@ c              if (energy_dec) write (iout,'(a6,2i5,0pf7.3,a3)')
 c     &                        'evdw',i,j,evdwij,' ss'
             ELSE
             ind=ind+1
-            itypj=itype(j)
+            itypj=iabs(itype(j))
             dscj_inv=vbld_inv(j+nres)
             sig0ij=sigma(itypi,itypj)
             chi1=chi(itypi,itypj)
@@ -950,8 +954,8 @@ c     print *,'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon
 c      if (icall.gt.0) lprn=.true.
       ind=0
       do i=iatsc_s,iatsc_e
-        itypi=itype(i)
-        itypi1=itype(i+1)
+        itypi=iabs(itype(i))
+        itypi1=iabs(itype(i+1))
         xi=c(1,nres+i)
         yi=c(2,nres+i)
         zi=c(3,nres+i)
@@ -965,7 +969,7 @@ C
         do iint=1,nint_gr(i)
           do j=istart(i,iint),iend(i,iint)
             ind=ind+1
-            itypj=itype(j)
+            itypj=iabs(itype(j))
             dscj_inv=vbld_inv(j+nres)
             sig0ij=sigma(itypi,itypj)
             r0ij=r0(itypi,itypj)
@@ -2804,7 +2808,7 @@ c     &   " iscp",(iscpstart(i,j),iscpend(i,j),j=1,nscp_gr(i))
         do iint=1,nscp_gr(i)
 
         do j=iscpstart(i,iint),iscpend(i,iint)
-          itypj=itype(j)
+          itypj=iabs(itype(j))
 C Uncomment following three lines for SC-p interactions
 c         xj=c(1,nres+j)-xi
 c         yj=c(2,nres+j)-yi
@@ -2918,7 +2922,8 @@ C 24/11/03 AL: SS bridges handled separately because of introducing a specific
 C    distance and angle dependent SS bond potential.
         if (.not.dyn_ss .and. i.le.nss) then
 C 15/02/13 CC dynamic SSbond - additional check
-        if (ii.gt.nres .and. itype(iii).eq.1 .and. itype(jjj).eq.1) then
+         if (ii.gt.nres .and. iabs(itype(iii)).eq.1 .and.
+     & iabs(itype(jjj)).eq.1) then
           call ssbond_ene(iii,jjj,eij)
           ehpb=ehpb+2*eij
          endif
@@ -3019,7 +3024,7 @@ C
       include 'COMMON.VAR'
       include 'COMMON.IOUNITS'
       double precision erij(3),dcosom1(3),dcosom2(3),gg(3)
-      itypi=itype(i)
+      itypi=iabs(itype(i))
       xi=c(1,nres+i)
       yi=c(2,nres+i)
       zi=c(3,nres+i)
@@ -3027,7 +3032,7 @@ C
       dyi=dc_norm(2,nres+i)
       dzi=dc_norm(3,nres+i)
       dsci_inv=dsc_inv(itypi)
-      itypj=itype(j)
+      itypj=iabs(itype(j))
       dscj_inv=dsc_inv(itypj)
       xj=c(1,nres+j)-xi
       yj=c(2,nres+j)-yi
@@ -3119,7 +3124,7 @@ c
 c 09/18/07 AL: multimodal bond potential based on AM1 CA-SC PMF's included
 c
       do i=nnt,nct
-        iti=itype(i)
+        iti=iabs(itype(i))
         if (iti.ne.10) then
           nbi=nbondterm(iti)
           if (nbi.eq.1) then
@@ -3201,6 +3206,18 @@ c      write (iout,*) ithet_start,ithet_end
 C Zero the energy function and its derivative at 0 or pi.
         call splinthet(theta(i),0.5d0*delta,ss,ssd)
         it=itype(i-1)
+        ichir1=isign(1,itype(i-2))
+        ichir2=isign(1,itype(i))
+         if (itype(i-2).eq.10) ichir1=isign(1,itype(i-1))
+         if (itype(i).eq.10) ichir2=isign(1,itype(i-1))
+         if (itype(i-1).eq.10) then
+          itype1=isign(10,itype(i-2))
+          ichir11=isign(1,itype(i-2))
+          ichir12=isign(1,itype(i-2))
+          itype2=isign(10,itype(i))
+          ichir21=isign(1,itype(i))
+          ichir22=isign(1,itype(i))
+         endif
 c        if (i.gt.ithet_start .and. 
 c     &     (itel(i-1).eq.0 .or. itel(i-2).eq.0)) goto 1215
 c        if (i.gt.3 .and. (i.le.4 .or. itel(i-3).ne.0)) then
@@ -3256,8 +3273,12 @@ C dependent on the adjacent virtual-bond-valence angles (gamma1 & gamma2).
 C In following comments this theta will be referred to as t_c.
         thet_pred_mean=0.0d0
         do k=1,2
-          athetk=athet(k,it)
-          bthetk=bthet(k,it)
+            athetk=athet(k,it,ichir1,ichir2)
+            bthetk=bthet(k,it,ichir1,ichir2)
+          if (it.eq.10) then
+             athetk=athet(k,itype1,ichir11,ichir12)
+             bthetk=bthet(k,itype2,ichir21,ichir22)
+          endif
           thet_pred_mean=thet_pred_mean+athetk*y(k)+bthetk*z(k)
         enddo
 c        write (iout,*) "thet_pred_mean",thet_pred_mean
@@ -3265,8 +3286,16 @@ c        write (iout,*) "thet_pred_mean",thet_pred_mean
         thet_pred_mean=thet_pred_mean*ss+a0thet(it)
 c        write (iout,*) "thet_pred_mean",thet_pred_mean
 C Derivatives of the "mean" values in gamma1 and gamma2.
-        dthetg1=(-athet(1,it)*y(2)+athet(2,it)*y(1))*ss
-        dthetg2=(-bthet(1,it)*z(2)+bthet(2,it)*z(1))*ss
+        dthetg1=(-athet(1,it,ichir1,ichir2)*y(2)
+     &+athet(2,it,ichir1,ichir2)*y(1))*ss
+         dthetg2=(-bthet(1,it,ichir1,ichir2)*z(2)
+     &          +bthet(2,it,ichir1,ichir2)*z(1))*ss
+         if (it.eq.10) then
+      dthetg1=(-athet(1,itype1,ichir11,ichir12)*y(2)
+     &+athet(2,itype1,ichir11,ichir12)*y(1))*ss
+        dthetg2=(-bthet(1,itype2,ichir21,ichir22)*z(2)
+     &         +bthet(2,itype2,ichir21,ichir22)*z(1))*ss
+         endif
         if (theta(i).gt.pi-delta) then
           call theteng(pi-delta,thet_pred_mean,theta0(it),f0,fprim0,
      &         E_tc0)
@@ -3437,11 +3466,13 @@ C
       etheta=0.0D0
 c      write (iout,*) "ithetyp",(ithetyp(i),i=1,ntyp1)
       do i=ithet_start,ithet_end
+        if (iabs(itype(i+1)).eq.20) iblock=2
+        if (iabs(itype(i+1)).ne.20) iblock=1
         dethetai=0.0d0
         dephii=0.0d0
         dephii1=0.0d0
         theti2=0.5d0*theta(i)
-        ityp2=ithetyp(itype(i-1))
+        ityp2=ithetyp((itype(i-1)))
         do k=1,nntheterm
           coskt(k)=dcos(k*theti2)
           sinkt(k)=dsin(k*theti2)
@@ -3453,7 +3484,7 @@ c      write (iout,*) "ithetyp",(ithetyp(i),i=1,ntyp1)
 #else
           phii=phi(i)
 #endif
-          ityp1=ithetyp(itype(i-2))
+          ityp1=ithetyp(iabs(itype(i-2)))
           do k=1,nsingle
             cosph1(k)=dcos(k*phii)
             sinph1(k)=dsin(k*phii)
@@ -3474,7 +3505,7 @@ c      write (iout,*) "ithetyp",(ithetyp(i),i=1,ntyp1)
 #else
           phii1=phi(i+1)
 #endif
-          ityp3=ithetyp(itype(i))
+          ityp3=ithetyp((itype(i)))
           do k=1,nsingle
             cosph2(k)=dcos(k*phii1)
             sinph2(k)=dsin(k*phii1)
@@ -3490,7 +3521,7 @@ c      write (iout,*) "ithetyp",(ithetyp(i),i=1,ntyp1)
 c        write (iout,*) "i",i," ityp1",itype(i-2),ityp1,
 c     &   " ityp2",itype(i-1),ityp2," ityp3",itype(i),ityp3
 c        call flush(iout)
-        ethetai=aa0thet(ityp1,ityp2,ityp3)
+        ethetai=aa0thet(ityp1,ityp2,ityp3,iblock)
         do k=1,ndouble
           do l=1,k-1
             ccl=cosph1(l)*cosph2(k-l)
@@ -3512,11 +3543,12 @@ c        call flush(iout)
         enddo
         endif
         do k=1,ntheterm
-          ethetai=ethetai+aathet(k,ityp1,ityp2,ityp3)*sinkt(k)
-          dethetai=dethetai+0.5d0*k*aathet(k,ityp1,ityp2,ityp3)
+          ethetai=ethetai+aathet(k,ityp1,ityp2,ityp3,iblock)*sinkt(k)
+          dethetai=dethetai+0.5d0*k*aathet(k,ityp1,ityp2,ityp3,iblock)
      &      *coskt(k)
           if (lprn)
-     &    write (iout,*) "k",k," aathet",aathet(k,ityp1,ityp2,ityp3),
+     &    write (iout,*) "k",k," aathet",aathet(k,ityp1,ityp2,ityp3,
+     &      iblock),
      &     " ethetai",ethetai
         enddo
         if (lprn) then
@@ -3535,24 +3567,24 @@ c        call flush(iout)
         endif
         do m=1,ntheterm2
           do k=1,nsingle
-            aux=bbthet(k,m,ityp1,ityp2,ityp3)*cosph1(k)
-     &         +ccthet(k,m,ityp1,ityp2,ityp3)*sinph1(k)
-     &         +ddthet(k,m,ityp1,ityp2,ityp3)*cosph2(k)
-     &         +eethet(k,m,ityp1,ityp2,ityp3)*sinph2(k)
+            aux=bbthet(k,m,ityp1,ityp2,ityp3,iblock)*cosph1(k)
+     &         +ccthet(k,m,ityp1,ityp2,ityp3,iblock)*sinph1(k)
+     &         +ddthet(k,m,ityp1,ityp2,ityp3,iblock)*cosph2(k)
+     &         +eethet(k,m,ityp1,ityp2,ityp3,iblock)*sinph2(k)
             ethetai=ethetai+sinkt(m)*aux
             dethetai=dethetai+0.5d0*m*aux*coskt(m)
             dephii=dephii+k*sinkt(m)*(
-     &          ccthet(k,m,ityp1,ityp2,ityp3)*cosph1(k)-
-     &          bbthet(k,m,ityp1,ityp2,ityp3)*sinph1(k))
+     &          ccthet(k,m,ityp1,ityp2,ityp3,iblock)*cosph1(k)-
+     &          bbthet(k,m,ityp1,ityp2,ityp3,iblock)*sinph1(k))
             dephii1=dephii1+k*sinkt(m)*(
-     &          eethet(k,m,ityp1,ityp2,ityp3)*cosph2(k)-
-     &          ddthet(k,m,ityp1,ityp2,ityp3)*sinph2(k))
+     &          eethet(k,m,ityp1,ityp2,ityp3,iblock)*cosph2(k)-
+     &          ddthet(k,m,ityp1,ityp2,ityp3,iblock)*sinph2(k))
             if (lprn)
      &      write (iout,*) "m",m," k",k," bbthet",
-     &         bbthet(k,m,ityp1,ityp2,ityp3)," ccthet",
-     &         ccthet(k,m,ityp1,ityp2,ityp3)," ddthet",
-     &         ddthet(k,m,ityp1,ityp2,ityp3)," eethet",
-     &         eethet(k,m,ityp1,ityp2,ityp3)," ethetai",ethetai
+     &         bbthet(k,m,ityp1,ityp2,ityp3,iblock)," ccthet",
+     &         ccthet(k,m,ityp1,ityp2,ityp3,iblock)," ddthet",
+     &         ddthet(k,m,ityp1,ityp2,ityp3,iblock)," eethet",
+     &         eethet(k,m,ityp1,ityp2,ityp3,iblock)," ethetai",ethetai
           enddo
         enddo
         if (lprn)
@@ -3560,28 +3592,29 @@ c        call flush(iout)
         do m=1,ntheterm3
           do k=2,ndouble
             do l=1,k-1
-              aux=ffthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)+
-     &            ffthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l)+
-     &            ggthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)+
-     &            ggthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)
+              aux=ffthet(l,k,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(l,k)+
+     &            ffthet(k,l,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(k,l)+
+     &            ggthet(l,k,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(l,k)+
+     &            ggthet(k,l,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(k,l)
               ethetai=ethetai+sinkt(m)*aux
               dethetai=dethetai+0.5d0*m*coskt(m)*aux
               dephii=dephii+l*sinkt(m)*(
-     &           -ffthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)-
-     &            ffthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)+
-     &            ggthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)+
-     &            ggthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l))
+     &           -ffthet(l,k,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(l,k)-
+     &            ffthet(k,l,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(k,l)+
+     &            ggthet(l,k,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(l,k)+
+     &            ggthet(k,l,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(k,l))
               dephii1=dephii1+(k-l)*sinkt(m)*(
-     &           -ffthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)+
-     &            ffthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)+
-     &            ggthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)-
-     &            ggthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l))
+     &           -ffthet(l,k,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(l,k)+
+     &            ffthet(k,l,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(k,l)+
+     &            ggthet(l,k,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(l,k)-
+     &            ggthet(k,l,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(k,l))
               if (lprn) then
               write (iout,*) "m",m," k",k," l",l," ffthet",
-     &            ffthet(l,k,m,ityp1,ityp2,ityp3),
-     &            ffthet(k,l,m,ityp1,ityp2,ityp3)," ggthet",
-     &            ggthet(l,k,m,ityp1,ityp2,ityp3),
-     &            ggthet(k,l,m,ityp1,ityp2,ityp3)," ethetai",ethetai
+     &            ffthet(l,k,m,ityp1,ityp2,ityp3,iblock),
+     &            ffthet(k,l,m,ityp1,ityp2,ityp3,iblock)," ggthet",
+     &            ggthet(l,k,m,ityp1,ityp2,ityp3,iblock),
+     &            ggthet(k,l,m,ityp1,ityp2,ityp3,iblock)," ethetai",
+     &            ethetai
               write (iout,*) cosph1ph2(l,k)*sinkt(m),
      &            cosph1ph2(k,l)*sinkt(m),
      &            sinph1ph2(l,k)*sinkt(m),sinph1ph2(k,l)*sinkt(m)
@@ -3628,7 +3661,7 @@ c     write (iout,'(a)') 'ESC'
       do i=loc_start,loc_end
         it=itype(i)
         if (it.eq.10) goto 1
-        nlobit=nlob(it)
+        nlobit=nlob(iabs(it))
 c       print *,'i=',i,' it=',it,' nlobit=',nlobit
 c       write (iout,*) 'i=',i,' ssa=',ssa,' ssad=',ssad
         theti=theta(i+1)-pipol
@@ -3783,7 +3816,7 @@ C Compute the contribution to SC energy and derivatives
         do iii=-1,1
 
           do j=1,nlobit
-            expfac=dexp(bsc(j,it)-0.5D0*contr(j,iii)+emin)
+            expfac=dexp(bsc(j,iabs(it))-0.5D0*contr(j,iii)+emin)
 cd          print *,'j=',j,' expfac=',expfac
             escloc_i=escloc_i+expfac
             do k=1,3
@@ -3864,7 +3897,7 @@ C Compute the contribution to SC energy and derivatives
 
       dersc12=0.0d0
       do j=1,nlobit
-        expfac=dexp(bsc(j,it)-0.5D0*contr(j)+emin)
+        expfac=dexp(bsc(j,iabs(it))-0.5D0*contr(j)+emin)
         escloc_i=escloc_i+expfac
         do k=1,2
           dersc(k)=dersc(k)+Ax(k,j)*expfac
@@ -3927,7 +3960,7 @@ C
         cosfac=dsqrt(cosfac2)
         sinfac2=0.5d0/(1.0d0-costtab(i+1))
         sinfac=dsqrt(sinfac2)
-        it=itype(i)
+        it=iabs(itype(i))
         if (it.eq.10) goto 1
 c
 C  Compute the axes of tghe local cartesian coordinates system; store in
@@ -3945,7 +3978,7 @@ C     &   dc_norm(3,i+nres)
           y_prime(j) = (dc_norm(j,i) + dc_norm(j,i-1))*sinfac
         enddo
         do j = 1,3
-          z_prime(j) = -uz(j,i-1)
+          z_prime(j) = -uz(j,i-1)*dsign(1.0d0,dfloat(itype(i)))
         enddo     
 c       write (2,*) "i",i
 c       write (2,*) "x_prime",(x_prime(j),j=1,3)
@@ -3977,7 +4010,7 @@ C
 C Compute the energy of the ith side cbain
 C
 c        write (2,*) "xx",xx," yy",yy," zz",zz
-        it=itype(i)
+        it=iabs(itype(i))
         do j = 1,65
           x(j) = sc_parmin(j,it) 
         enddo
@@ -3985,7 +4018,7 @@ c        write (2,*) "xx",xx," yy",yy," zz",zz
 Cc diagnostics - remove later
         xx1 = dcos(alph(2))
         yy1 = dsin(alph(2))*dcos(omeg(2))
-        zz1 = -dsin(alph(2))*dsin(omeg(2))
+        zz1 = -dsign(1.0d0,itype(i))*dsin(alph(2))*dsin(omeg(2))
         write(2,'(3f8.1,3f9.3,1x,3f9.3)') 
      &    alph(2)*rad2deg,omeg(2)*rad2deg,theta(3)*rad2deg,xx,yy,zz,
      &    xx1,yy1,zz1
@@ -4157,8 +4190,11 @@ c     &   (dC_norm(j,i-1),j=1,3)," vbld_inv",vbld_inv(i+1),vbld_inv(i)
          dZZ_Ci1(k)=0.0d0
          dZZ_Ci(k)=0.0d0
          do j=1,3
-           dZZ_Ci(k)=dZZ_Ci(k)-uzgrad(j,k,2,i-1)*dC_norm(j,i+nres)
-           dZZ_Ci1(k)=dZZ_Ci1(k)-uzgrad(j,k,1,i-1)*dC_norm(j,i+nres)
+            dZZ_Ci(k)=dZZ_Ci(k)-uzgrad(j,k,2,i-1)
+     & *dsign(1.0d0,dfloat(itype(i)))*dC_norm(j,i+nres)
+            dZZ_Ci1(k)=dZZ_Ci1(k)-uzgrad(j,k,1,i-1)
+     &  *dsign(1.0d0,dfloat(itype(i)))*dC_norm(j,i+nres)
+
          enddo
           
          dXX_XYZ(k)=vbld_inv(i+nres)*(x_prime(k)-xx*dC_norm(k,i+nres))
@@ -4394,14 +4430,19 @@ c      lprn=.true.
       etors=0.0D0
       do i=iphi_start,iphi_end
         if (itel(i-2).eq.0 .or. itel(i-1).eq.0) goto 1215
+         if (iabs(itype(i)).eq.20) then
+         iblock=2
+         else
+         iblock=1
+         endif
         itori=itortyp(itype(i-2))
         itori1=itortyp(itype(i-1))
         phii=phi(i)
         gloci=0.0D0
 C Regular cosine and sine terms
-        do j=1,nterm(itori,itori1)
-          v1ij=v1(j,itori,itori1)
-          v2ij=v2(j,itori,itori1)
+        do j=1,nterm(itori,itori1,iblock)
+          v1ij=v1(j,itori,itori1,iblock)
+          v2ij=v2(j,itori,itori1,iblock)
           cosphi=dcos(j*phii)
           sinphi=dsin(j*phii)
           etors=etors+v1ij*cosphi+v2ij*sinphi
@@ -4414,7 +4455,7 @@ C          [v2 cos(phi/2)+v3 sin(phi/2)]^2 + 1
 C
         cosphi=dcos(0.5d0*phii)
         sinphi=dsin(0.5d0*phii)
-        do j=1,nlor(itori,itori1)
+        do j=1,nlor(itori,itori1,iblock)
           vl1ij=vlor1(j,itori,itori1)
           vl2ij=vlor2(j,itori,itori1)
           vl3ij=vlor3(j,itori,itori1)
@@ -4425,11 +4466,11 @@ C
           gloci=gloci+vl1ij*(vl3ij*cosphi-vl2ij*sinphi)*pom
         enddo
 C Subtract the constant term
-        etors=etors-v0(itori,itori1)
+        etors=etors-v0(itori,itori1,iblock)
         if (lprn)
      &  write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
      &  restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
-     &  (v1(j,itori,itori1),j=1,6),(v2(j,itori,itori1),j=1,6)
+     &  (v1(j,itori,itori1,1),j=1,6),(v2(j,itori,itori1,1),j=1,6)
         gloc(i-3,icg)=gloc(i-3,icg)+wtor*fact*gloci
 c       write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg)
  1215   continue
@@ -4494,12 +4535,20 @@ c     lprn=.true.
         phii1=phi(i+1)
         gloci1=0.0D0
         gloci2=0.0D0
+        iblock=1
+        if (iabs(itype(i+1)).eq.20) iblock=2
 C Regular cosine and sine terms
-        do j=1,ntermd_1(itori,itori1,itori2)
-          v1cij=v1c(1,j,itori,itori1,itori2)
-          v1sij=v1s(1,j,itori,itori1,itori2)
-          v2cij=v1c(2,j,itori,itori1,itori2)
-          v2sij=v1s(2,j,itori,itori1,itori2)
+c c       do j=1,ntermd_1(itori,itori1,itori2,iblock)
+c          v1cij=v1c(1,j,itori,itori1,itori2,iblock)
+c          v1sij=v1s(1,j,itori,itori1,itori2,iblock)
+c          v2cij=v1c(2,j,itori,itori1,itori2,iblock)
+c          v2sij=v1s(2,j,itori,itori1,itori2,iblock)
+       do j=1,ntermd_1(itori,itori1,itori2,iblock)
+          v1cij=v1c(1,j,itori,itori1,itori2,iblock)
+          v1sij=v1s(1,j,itori,itori1,itori2,iblock)
+          v2cij=v1c(2,j,itori,itori1,itori2,iblock)
+          v2sij=v1s(2,j,itori,itori1,itori2,iblock)
+
           cosphi1=dcos(j*phii)
           sinphi1=dsin(j*phii)
           cosphi2=dcos(j*phii1)
@@ -4509,12 +4558,12 @@ C Regular cosine and sine terms
           gloci1=gloci1+j*(v1sij*cosphi1-v1cij*sinphi1)
           gloci2=gloci2+j*(v2sij*cosphi2-v2cij*sinphi2)
         enddo
-        do k=2,ntermd_2(itori,itori1,itori2)
+        do k=2,ntermd_2(itori,itori1,itori2,iblock)
           do l=1,k-1
-            v1cdij = v2c(k,l,itori,itori1,itori2)
-            v2cdij = v2c(l,k,itori,itori1,itori2)
-            v1sdij = v2s(k,l,itori,itori1,itori2)
-            v2sdij = v2s(l,k,itori,itori1,itori2)
+            v1cdij = v2c(k,l,itori,itori1,itori2,iblock)
+            v2cdij = v2c(l,k,itori,itori1,itori2,iblock)
+            v1sdij = v2s(k,l,itori,itori1,itori2,iblock)
+            v2sdij = v2s(l,k,itori,itori1,itori2,iblock)
             cosphi1p2=dcos(l*phii+(k-l)*phii1)
             cosphi1m2=dcos(l*phii-(k-l)*phii1)
             sinphi1p2=dsin(l*phii+(k-l)*phii1)
@@ -4565,8 +4614,8 @@ c      write (iout,*) "EBACK_SC_COR",itau_start,itau_end,nterm_sccor
       esccor=0.0D0
       do i=itau_start,itau_end
         esccor_ii=0.0D0
-        isccori=isccortyp(itype(i-2))
-        isccori1=isccortyp(itype(i-1))
+        isccori=isccortyp((itype(i-2)))
+        isccori1=isccortyp((itype(i-1)))
         phii=phi(i)
 cccc  Added 9 May 2012
 cc Tauangle is torsional engle depending on the value of first digit 
@@ -4583,14 +4632,14 @@ c   2 = Ca...Ca...Ca...SC
 c   3 = SC...Ca...Ca...SCi
         gloci=0.0D0
         if (((intertyp.eq.3).and.((itype(i-2).eq.10).or.
-     &      (itype(i-1).eq.10).or.(itype(i-2).eq.21).or.
-     &      (itype(i-1).eq.21)))
+     &      (itype(i-1).eq.10).or.(itype(i-2).eq.ntyp1).or.
+     &      (itype(i-1).eq.ntyp1)))
      &    .or. ((intertyp.eq.1).and.((itype(i-2).eq.10)
-     &     .or.(itype(i-2).eq.21)))
+     &     .or.(itype(i-2).eq.ntyp1)))
      &    .or.((intertyp.eq.2).and.((itype(i-1).eq.10).or.
-     &      (itype(i-1).eq.21)))) cycle
-        if ((intertyp.eq.2).and.(i.eq.4).and.(itype(1).eq.21)) cycle
-        if ((intertyp.eq.1).and.(i.eq.nres).and.(itype(nres).eq.21))
+     &      (itype(i-1).eq.ntyp1)))) cycle
+        if ((intertyp.eq.2).and.(i.eq.4).and.(itype(1).eq.ntyp1)) cycle
+        if ((intertyp.eq.1).and.(i.eq.nres).and.(itype(nres).eq.ntyp1))
      & cycle
         do j=1,nterm_sccor(isccori,isccori1)
           v1ij=v1sccor(j,intertyp,isccori,isccori1)
@@ -4608,7 +4657,7 @@ c     &gloc_sc(intertyp,i-3,icg)
      &  restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
      &  (v1sccor(j,intertyp,itori,itori1),j=1,6)
      & ,(v2sccor(j,intertyp,itori,itori1),j=1,6)
-        gsccor_loc(i-3)=gsccor_loc(i-3)+gloci
+c        gsccor_loc(i-3)=gsccor_loc(i-3)+gloci
        enddo !intertyp
       enddo
 c        do i=1,nres
@@ -4721,9 +4770,9 @@ c------------------------------------------------------------------------------
       integer dimen1,dimen2,atom,indx
       double precision buffer(dimen1,dimen2)
       double precision zapas 
-      common /contacts_hb/ zapas(3,20,maxres,7),
-     &   facont_hb(20,maxres),ees0p(20,maxres),ees0m(20,maxres),
-     &         num_cont_hb(maxres),jcont_hb(20,maxres)
+      common /contacts_hb/ zapas(3,ntyp,maxres,7),
+     &   facont_hb(ntyp,maxres),ees0p(ntyp,maxres),ees0m(ntyp,maxres),
+     &         num_cont_hb(maxres),jcont_hb(ntyp,maxres)
       num_kont=num_cont_hb(atom)
       do i=1,num_kont
         do k=1,7
@@ -4746,9 +4795,10 @@ c------------------------------------------------------------------------------
       integer dimen1,dimen2,atom,indx
       double precision buffer(dimen1,dimen2)
       double precision zapas 
-      common /contacts_hb/ zapas(3,20,maxres,7),
-     &         facont_hb(20,maxres),ees0p(20,maxres),ees0m(20,maxres),
-     &         num_cont_hb(maxres),jcont_hb(20,maxres)
+      common /contacts_hb/ zapas(3,ntyp,maxres,7),
+     &         facont_hb(ntyp,maxres),ees0p(ntyp,maxres),
+     &         ees0m(ntyp,maxres),
+     &         num_cont_hb(maxres),jcont_hb(ntyp,maxres)
       num_kont=buffer(1,indx+26)
       num_kont_old=num_cont_hb(atom)
       num_cont_hb(atom)=num_kont+num_kont_old

diff --git a/source/wham/src/include_unres/COMMON.LOCAL b/source/wham/src/include_unres/COMMON.LOCAL
index a248d99..5a00bb2 100644 (file)
--- a/source/wham/src/include_unres/COMMON.LOCAL
+++ b/source/wham/src/include_unres/COMMON.LOCAL
@@ -4,9 +4,10 @@
       integer nlob,loc_start,loc_end,ithet_start,ithet_end,
      & iphi_start,iphi_end,itau_start,itau_end
 C Parameters of the virtual-bond-angle probability distribution
-      common /thetas/ a0thet(ntyp),athet(2,ntyp),bthet(2,ntyp),
-     &  polthet(0:3,ntyp),gthet(3,ntyp),theta0(ntyp),sig0(ntyp),
-     &  sigc0(ntyp)
+      common /thetas/ a0thet(-ntyp:ntyp),athet(2,-ntyp:ntyp,-1:1,-1:1)
+     &  ,bthet(2,-ntyp:ntyp,-1:1,-1:1),
+     &  polthet(0:3,-ntyp:ntyp),gthet(3,-ntyp:ntyp),theta0(-ntyp:ntyp),
+     &sig0(-ntyp:ntyp),  sigc0(-ntyp:ntyp)
 C Parameters of ab initio-derived potential of virtual-bond-angle bending
       integer nthetyp,ntheterm,ntheterm2,ntheterm3,nsingle,ndouble,
      & ithetyp(ntyp1),nntheterm
@@ -26,7 +27,8 @@ C Parameters of ab initio-derived potential of virtual-bond-angle bending
      &  ndouble,nntheterm
 C Parameters of the side-chain probability distribution
       common /sclocal/ dsc(ntyp1),dsc_inv(ntyp1),bsc(maxlob,ntyp),
-     &  censc(3,maxlob,ntyp),gaussc(3,3,maxlob,ntyp),dsc0(ntyp1),
+     &  censc(3,maxlob,-ntyp:ntyp),gaussc(3,3,maxlob,-ntyp:ntyp),
+     &    dsc0(ntyp1),
      &    nlob(ntyp1)
 C Virtual-bond lenghts
       common /peptbond/ vbl,vblinv,vblinv2,vbl_cis,vbl0

diff --git a/source/wham/src/include_unres/COMMON.NAMES b/source/wham/src/include_unres/COMMON.NAMES
index a266339..1fdfd4f 100644 (file)
--- a/source/wham/src/include_unres/COMMON.NAMES
+++ b/source/wham/src/include_unres/COMMON.NAMES
@@ -1,6 +1,6 @@
       character*3 restyp
       character*1 onelet
-      common /names/ restyp(ntyp+1),onelet(ntyp+1)
+      common /names/ restyp(-ntyp1:ntyp1),onelet(-ntyp1:ntyp1)
       character*10 ename,wname
       integer nprint_ene,print_order
       common /namterm/ ename(max_ene),wname(max_ene),nprint_ene,

diff --git a/source/wham/src/include_unres/COMMON.SCCOR b/source/wham/src/include_unres/COMMON.SCCOR
index 28d748a..33a865d 100644 (file)
--- a/source/wham/src/include_unres/COMMON.SCCOR
+++ b/source/wham/src/include_unres/COMMON.SCCOR
@@ -4,15 +4,17 @@ cc Parameters of the SCCOR term
      &                 dcostau,dsintau,dtauangle,dcosomicron,
      &                 domicron,v0sccor
       integer nterm_sccor,isccortyp,nsccortyp,nlor_sccor
-      common /sccor/ v1sccor(maxterm_sccor,3,20,20),
-     &    v2sccor(maxterm_sccor,3,20,20),
-     &    v0sccor(ntyp,ntyp),
-     &    vlor1sccor(maxterm_sccor,20,20),
-     &    vlor2sccor(maxterm_sccor,20,20),
-     &    vlor3sccor(maxterm_sccor,20,20),gloc_sc(3,0:maxres2,10),
+      common /sccor/ v1sccor(maxterm_sccor,3,-ntyp:ntyp,-ntyp:ntyp),
+     &    v2sccor(maxterm_sccor,3,-ntyp:ntyp,-ntyp:ntyp),
+     &    v0sccor(maxterm_sccor,-ntyp:ntyp,-ntyp:ntyp),
+     &    vlor1sccor(maxterm_sccor,-ntyp:ntyp,-ntyp:ntyp),
+     &    vlor2sccor(maxterm_sccor,-ntyp:ntyp,-ntyp:ntyp),
+     &    vlor3sccor(maxterm_sccor,-ntyp:ntyp,-ntyp:ntyp),
+     &    gloc_sc(3,0:maxres2,10),
      &    dcostau(3,3,3,maxres2),dsintau(3,3,3,maxres2),
      &    dtauangle(3,3,3,maxres2),dcosomicron(3,3,3,maxres2),
      &    domicron(3,3,3,maxres2),
-     &    nterm_sccor(ntyp,ntyp),isccortyp(ntyp),nsccortyp,
-     &    nlor_sccor(ntyp,ntyp)
+     &    nterm_sccor(-ntyp:ntyp,-ntyp:ntyp),isccortyp(-ntyp:ntyp),
+     &    nsccortyp,
+     &    nlor_sccor(-ntyp:ntyp,-ntyp:ntyp)
 

diff --git a/source/wham/src/include_unres/COMMON.TORSION b/source/wham/src/include_unres/COMMON.TORSION
index 8a12451..07a21be 100644 (file)
--- a/source/wham/src/include_unres/COMMON.TORSION
+++ b/source/wham/src/include_unres/COMMON.TORSION
@@ -1,25 +1,35 @@
 C Torsional constants of the rotation about virtual-bond dihedral angles
       double precision v1,v2,vlor1,vlor2,vlor3,v0
       integer itortyp,ntortyp,nterm,nlor,nterm_old
-      common/torsion/v0(maxtor,maxtor),v1(maxterm,maxtor,maxtor),
-     &    v2(maxterm,maxtor,maxtor),vlor1(maxlor,maxtor,maxtor),
+      common/torsion/v0(-maxtor:maxtor,-maxtor:maxtor,2),
+     &    v1(maxterm,-maxtor:maxtor,-maxtor:maxtor,2),
+     &    v2(maxterm,-maxtor:maxtor,-maxtor:maxtor,2),
+     &    vlor1(maxlor,maxtor,maxtor),
      &    vlor2(maxlor,maxtor,maxtor),vlor3(maxlor,maxtor,maxtor),
-     &    itortyp(ntyp),ntortyp,nterm(maxtor,maxtor),nlor(maxtor,maxtor) 
+     &    itortyp(-ntyp:ntyp),ntortyp,
+     &    nterm(-maxtor:maxtor,-maxtor:maxtor,2),
+     &    nlor(-maxtor:maxtor,-maxtor:maxtor,2) 
      &    ,nterm_old
 C 6/23/01 - constants for double torsionals
       double precision v1c,v1s,v2c,v2s
       integer ntermd_1,ntermd_2
-      common /torsiond/ v1c(2,maxtermd_1,maxtor,maxtor,maxtor),
-     &    v1s(2,maxtermd_1,maxtor,maxtor,maxtor),
-     &    v2c(maxtermd_2,maxtermd_2,maxtor,maxtor,maxtor),
-     &    v2s(maxtermd_2,maxtermd_2,maxtor,maxtor,maxtor),
-     &    ntermd_1(maxtor,maxtor,maxtor),ntermd_2(maxtor,maxtor,maxtor)
+      common /torsiond/
+     &v1c(2,maxtermd_1,-maxtor:maxtor,-maxtor:maxtor,-maxtor:maxtor,2),
+     &v1s(2,maxtermd_1,-maxtor:maxtor,-maxtor:maxtor,-maxtor:maxtor,2),
+     &v2c(maxtermd_2,maxtermd_2,-maxtor:maxtor,-maxtor:maxtor,
+     & -maxtor:maxtor,2),
+     &v2s(maxtermd_2,maxtermd_2,-maxtor:maxtor,-maxtor:maxtor,
+     &   -maxtor:maxtor,2),
+     &    ntermd_1(-maxtor:maxtor,-maxtor:maxtor,-maxtor:maxtor,2),
+     &    ntermd_2(-maxtor:maxtor,-maxtor:maxtor,-maxtor:maxtor,2)
 C 9/18/99 - added Fourier coeffficients of the expansion of local energy 
 C           surface
       double precision b1,b2,cc,dd,ee,ctilde,dtilde,b1tilde
       integer nloctyp
-      common/fourier/ b1(2,maxtor),b2(2,maxtor),cc(2,2,maxtor),
-     &    dd(2,2,maxtor),ee(2,2,maxtor),ctilde(2,2,maxtor),
-     &    dtilde(2,2,maxtor),b1tilde(2,maxtor),nloctyp
+      common/fourier/ b1(2,-maxtor:maxtor),b2(2,-maxtor:maxtor),
+     &    cc(2,2,-maxtor:maxtor),
+     &    dd(2,2,-maxtor:maxtor),ee(2,2,-maxtor:maxtor),
+     &    ctilde(2,2,-maxtor:maxtor),
+     &    dtilde(2,2,-maxtor:maxtor),b1tilde(2,-maxtor:maxtor),nloctyp
       double precision b
-      common /fourier1/ b(13,maxtor)
+      common /fourier1/ b(13)

diff --git a/source/wham/src/initialize_p.F b/source/wham/src/initialize_p.F
index bd617ee..3150e4e 100644 (file)
--- a/source/wham/src/initialize_p.F
+++ b/source/wham/src/initialize_p.F
@@ -42,7 +42,9 @@ C
       igeom=  8
       intin=  9
       ithep= 11
+      ithep_pdb=51
       irotam=12
+      irotam_pdb=52
       itorp= 13
       itordp= 23
       ielep= 14
@@ -104,9 +106,13 @@ C
        sigii(i)=0.0D0
        rr0(i)=0.0D0
        a0thet(i)=0.0D0
-       do j=1,2
-         athet(j,i)=0.0D0
-         bthet(j,i)=0.0D0
+        do j=1,2
+         do ichir1=-1,1
+          do ichir2=-1,1
+          athet(j,i,ichir1,ichir2)=0.0D0
+          bthet(j,i,ichir1,ichir2)=0.0D0
+          enddo
+         enddo
         enddo
        do j=0,3
          polthet(j,i)=0.0D0
@@ -132,15 +138,37 @@ C
       enddo
       nlob(ntyp1)=0
       dsc(ntyp1)=0.0D0
-      do i=1,maxtor
-       itortyp(i)=0
-       do j=1,maxtor
-         do k=1,maxterm
-           v1(k,j,i)=0.0D0
-           v2(k,j,i)=0.0D0
+      do i=-maxtor,maxtor
+        itortyp(i)=0
+       do iblock=1,2
+        do j=-maxtor,maxtor
+          do k=1,maxterm
+            v1(k,j,i,iblock)=0.0D0
+            v2(k,j,i,iblock)=0.0D0
           enddo
         enddo
+        enddo
       enddo
+      do iblock=1,2
+       do i=-maxtor,maxtor
+        do j=-maxtor,maxtor
+         do k=-maxtor,maxtor
+          do l=1,maxtermd_1
+            v1c(1,l,i,j,k,iblock)=0.0D0
+            v1s(1,l,i,j,k,iblock)=0.0D0
+            v1c(2,l,i,j,k,iblock)=0.0D0
+            v1s(2,l,i,j,k,iblock)=0.0D0
+          enddo !l
+          do l=1,maxtermd_2
+           do m=1,maxtermd_2
+            v2c(m,l,i,j,k,iblock)=0.0D0
+            v2s(m,l,i,j,k,iblock)=0.0D0
+           enddo !m
+          enddo !l
+        enddo !k
+       enddo !j
+      enddo !i
+      enddo !iblock
       do i=1,maxres
        itype(i)=0
        itel(i)=0
@@ -222,9 +250,13 @@ c-------------------------------------------------------------------------
       include 'COMMON.WEIGHTS'
       include 'COMMON.FFIELD'
       data restyp /
+     &'DD' ,'DPR','DLY','DAR','DHI','DAS','DGL','DSG','DGN','DSN','DTH',
+     &'DYY','DAL','DTY','DTR','DVA','DLE','DIL','DPN','MED','DCY','ZER',
      &'CYS','MET','PHE','ILE','LEU','VAL','TRP','TYR','ALA','GLY','THR',
      &'SER','GLN','ASN','GLU','ASP','HIS','ARG','LYS','PRO','D'/
       data onelet /
+     &'z','p','k','r','h','d','e','n','q','s','t','g',
+     &'a','y','w','v','l','i','f','m','c','x',
      &'C','M','F','I','L','V','W','Y','A','G','T',
      &'S','Q','N','E','D','H','R','K','P','X'/
       data potname /'LJ','LJK','BP','GB','GBV'/
@@ -353,7 +385,7 @@ cd      write (iout,*) 'i=',i,' scheck=',scheck,' jj=',jj
           nint_gr(i)=1
           istart(i,1)=i+1
           iend(i,1)=nct
-          ind_scint=int_scint+nct-i
+          ind_scint=ind_scint+nct-i
 #endif
         endif
 #ifdef MPL

diff --git a/source/wham/src/int_from_cart.f b/source/wham/src/int_from_cart.f
index c0cd6e7..6e22094 100644 (file)
--- a/source/wham/src/int_from_cart.f
+++ b/source/wham/src/int_from_cart.f
@@ -29,7 +29,6 @@
         if (i.gt.2) tauangle(3,i+1)=beta(i+nres-1,i-1,i,i+nres)
         if (i.gt.2) tauangle(1,i+1)=beta(i-1+nres,i-1,i,i+1)
         if (i.gt.2) tauangle(2,i+1)=beta(i-2,i-1,i,i+nres)
-
         omeg(i)=beta(nres+i,i,maxres2,i+1)
         theta(i+1)=alpha(i-1,i,i+1)
         alph(i)=alpha(nres+i,i,maxres2)

diff --git a/source/wham/src/molread_zs.F b/source/wham/src/molread_zs.F
index 6e0727f..e97051d 100644 (file)
--- a/source/wham/src/molread_zs.F
+++ b/source/wham/src/molread_zs.F
@@ -52,15 +52,15 @@ C Convert sequence to numeric code
       write (iout,'(20i4)') (itype(i),i=1,nres)
       do i=1,nres-1
 #ifdef PROCOR
-        if (itype(i).eq.21 .or. itype(i+1).eq.21) then
+        if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) then
 #else
-        if (itype(i).eq.21) then
+        if (itype(i).eq.ntyp1) then
 #endif
           itel(i)=0
 #ifdef PROCOR
-        else if (itype(i+1).ne.20) then
+        else if (iabs(itype(i+1)).ne.20) then
 #else
-        else if (itype(i).ne.20) then
+        else if (iabs(itype(i)).ne.20) then
 #endif
           itel(i)=1
         else
@@ -91,8 +91,8 @@ C Convert sequence to numeric code
 
       nnt=1
       nct=nres
-      if (itype(1).eq.21) nnt=2
-      if (itype(nres).eq.21) nct=nct-1
+      if (itype(1).eq.ntyp1) nnt=2
+      if (itype(nres).eq.ntyp1) nct=nct-1
       write(iout,*) 'NNT=',NNT,' NCT=',NCT
 c Read distance restraints
       if (constr_dist.gt.0) then

diff --git a/source/wham/src/parmread.F b/source/wham/src/parmread.F
index 435ee09..77a255f 100644 (file)
--- a/source/wham/src/parmread.F
+++ b/source/wham/src/parmread.F
@@ -124,7 +124,7 @@ c Return if not own parameters
       call reads(controlcard,"TORDPAR",tordname_t,tordname)
       open (itordp,file=tordname_t,status='old')
       rewind(itordp)
-      call reads(controlcard,"SCCORAR",sccorname_t,sccorname)
+      call reads(controlcard,"SCCORPAR",sccorname_t,sccorname)
       open (isccor,file=sccorname_t,status='old')
       rewind(isccor)
       call reads(controlcard,"FOURIER",fouriername_t,fouriername)
@@ -216,12 +216,47 @@ C Read the parameters of the probability distribution/energy expression
 C of the virtual-bond valence angles theta
 C
       do i=1,ntyp
-        read (ithep,*) a0thet(i),(athet(j,i),j=1,2),(bthet(j,i),j=1,2)
+        read (ithep,*) a0thet(i),(athet(j,i,1,1),j=1,2),
+     &    (bthet(j,i,1,1),j=1,2)
         read (ithep,*) (polthet(j,i),j=0,3)
        read (ithep,*) (gthet(j,i),j=1,3)
        read (ithep,*) theta0(i),sig0(i),sigc0(i)
        sigc0(i)=sigc0(i)**2
       enddo
+      do i=1,ntyp
+      athet(1,i,1,-1)=athet(1,i,1,1)
+      athet(2,i,1,-1)=athet(2,i,1,1)
+      bthet(1,i,1,-1)=-bthet(1,i,1,1)
+      bthet(2,i,1,-1)=-bthet(2,i,1,1)
+      athet(1,i,-1,1)=-athet(1,i,1,1)
+      athet(2,i,-1,1)=-athet(2,i,1,1)
+      bthet(1,i,-1,1)=bthet(1,i,1,1)
+      bthet(2,i,-1,1)=bthet(2,i,1,1)
+      enddo
+      do i=-ntyp,-1
+      a0thet(i)=a0thet(-i)
+      athet(1,i,-1,-1)=athet(1,-i,1,1)
+      athet(2,i,-1,-1)=-athet(2,-i,1,1)
+      bthet(1,i,-1,-1)=bthet(1,-i,1,1)
+      bthet(2,i,-1,-1)=-bthet(2,-i,1,1)
+      athet(1,i,-1,1)=athet(1,-i,1,1)
+      athet(2,i,-1,1)=-athet(2,-i,1,1)
+      bthet(1,i,-1,1)=-bthet(1,-i,1,1)
+      bthet(2,i,-1,1)=bthet(2,-i,1,1)
+      athet(1,i,1,-1)=-athet(1,-i,1,1)
+      athet(2,i,1,-1)=athet(2,-i,1,1)
+      bthet(1,i,1,-1)=bthet(1,-i,1,1)
+      bthet(2,i,1,-1)=-bthet(2,-i,1,1)
+      theta0(i)=theta0(-i)
+      sig0(i)=sig0(-i)
+      sigc0(i)=sigc0(-i)
+       do j=0,3
+        polthet(j,i)=polthet(j,-i)
+       enddo
+       do j=1,3
+         gthet(j,i)=gthet(j,-i)
+       enddo
+      enddo
       close (ithep)
       if (lprint) then
 c       write (iout,'(a)') 
@@ -257,7 +292,8 @@ c       enddo
      & '   b1*10^1    ','    b2*10^1   '        
         do i=1,ntyp
           write(iout,'(a3,1h&,2x,5(f8.3,1h&))') restyp(i),
-     &        a0thet(i),(100*athet(j,i),j=1,2),(10*bthet(j,i),j=1,2)
+     &        a0thet(i),(100*athet(j,i,1,1),j=1,2),
+     &        (10*bthet(j,i,1,1),j=1,2)
         enddo
        write (iout,'(/a/9x,5a/79(1h-))') 
      & 'Parameters of the expression for sigma(theta_c):',
@@ -285,46 +321,57 @@ C
      &  ntheterm3,nsingle,ndouble
       nntheterm=max0(ntheterm,ntheterm2,ntheterm3)
       read (ithep,*) (ithetyp(i),i=1,ntyp1)
-      do i=1,maxthetyp
-        do j=1,maxthetyp
-          do k=1,maxthetyp
-            aa0thet(i,j,k)=0.0d0
+      do i=-ntyp1,-1
+        ithetyp(i)=-ithetyp(-i)
+      enddo
+c      write (iout,*) "tu dochodze"
+      do iblock=1,2
+      do i=-maxthetyp,maxthetyp
+        do j=-maxthetyp,maxthetyp
+          do k=-maxthetyp,maxthetyp
+            aa0thet(i,j,k,iblock)=0.0d0
             do l=1,ntheterm
-              aathet(l,i,j,k)=0.0d0
+              aathet(l,i,j,k,iblock)=0.0d0
             enddo
             do l=1,ntheterm2
               do m=1,nsingle
-                bbthet(m,l,i,j,k)=0.0d0
-                ccthet(m,l,i,j,k)=0.0d0
-                ddthet(m,l,i,j,k)=0.0d0
-                eethet(m,l,i,j,k)=0.0d0
+                bbthet(m,l,i,j,k,iblock)=0.0d0
+                ccthet(m,l,i,j,k,iblock)=0.0d0
+                ddthet(m,l,i,j,k,iblock)=0.0d0
+                eethet(m,l,i,j,k,iblock)=0.0d0
               enddo
             enddo
             do l=1,ntheterm3
               do m=1,ndouble
                 do mm=1,ndouble
-                 ffthet(mm,m,l,i,j,k)=0.0d0
-                 ggthet(mm,m,l,i,j,k)=0.0d0
+                 ffthet(mm,m,l,i,j,k,iblock)=0.0d0
+                 ggthet(mm,m,l,i,j,k,iblock)=0.0d0
                 enddo
               enddo
             enddo
           enddo
         enddo
+      enddo 
       enddo
-      do i=1,nthetyp
-        do j=1,nthetyp
-          do k=1,nthetyp
-            read (ithep,'(3a)') res1,res2,res3
-            read (ithep,*) aa0thet(i,j,k)
-            read (ithep,*)(aathet(l,i,j,k),l=1,ntheterm)
+
+      do iblock=1,2
+      do i=0,nthetyp
+        do j=-nthetyp,nthetyp
+          do k=-nthetyp,nthetyp
+            read (ithep,'(6a)') res1
+            read (ithep,*) aa0thet(i,j,k,iblock)
+            read (ithep,*)(aathet(l,i,j,k,iblock),l=1,ntheterm)
             read (ithep,*)
-     &       ((bbthet(lll,ll,i,j,k),lll=1,nsingle),
-     &        (ccthet(lll,ll,i,j,k),lll=1,nsingle),
-     &        (ddthet(lll,ll,i,j,k),lll=1,nsingle),
-     &        (eethet(lll,ll,i,j,k),lll=1,nsingle),ll=1,ntheterm2)
+     &       ((bbthet(lll,ll,i,j,k,iblock),lll=1,nsingle),
+     &        (ccthet(lll,ll,i,j,k,iblock),lll=1,nsingle),
+     &        (ddthet(lll,ll,i,j,k,iblock),lll=1,nsingle),
+     &        (eethet(lll,ll,i,j,k,iblock),lll=1,nsingle)
+     &        ,ll=1,ntheterm2)
             read (ithep,*)
-     &      (((ffthet(llll,lll,ll,i,j,k),ffthet(lll,llll,ll,i,j,k),
-     &         ggthet(llll,lll,ll,i,j,k),ggthet(lll,llll,ll,i,j,k),
+     &      (((ffthet(llll,lll,ll,i,j,k,iblock),
+     &      ffthet(lll,llll,ll,i,j,k,iblock),
+     &         ggthet(llll,lll,ll,i,j,k,iblock)
+     &        ,ggthet(lll,llll,ll,i,j,k,iblock),
      &         llll=1,lll-1),lll=2,ndouble),ll=1,ntheterm3)
           enddo
         enddo
@@ -336,17 +383,53 @@ C
       do i=1,nthetyp
         do j=1,nthetyp
           do l=1,ntheterm
-            aathet(l,i,j,nthetyp+1)=aathet(l,i,j,1)
-            aathet(l,nthetyp+1,i,j)=aathet(l,1,i,j)
+            aathet(l,i,j,nthetyp+1,iblock)=0.0d0
+            aathet(l,nthetyp+1,i,j,iblock)=0.0d0
           enddo
-          aa0thet(i,j,nthetyp+1)=aa0thet(i,j,1)
-          aa0thet(nthetyp+1,i,j)=aa0thet(1,i,j)
+          aa0thet(i,j,nthetyp+1,iblock)=0.0d0
+          aa0thet(nthetyp+1,i,j,iblock)=0.0d0
         enddo
         do l=1,ntheterm
-          aathet(l,nthetyp+1,i,nthetyp+1)=aathet(l,1,i,1)
+          aathet(l,nthetyp+1,i,nthetyp+1,iblock)=0.0d0
         enddo
-        aa0thet(nthetyp+1,i,nthetyp+1)=aa0thet(1,i,1)
+        aa0thet(nthetyp+1,i,nthetyp+1,iblock)=0.0d0
       enddo
+      enddo
+C Substitution for D aminoacids from symmetry.
+      do iblock=1,2
+      do i=-nthetyp,0
+        do j=-nthetyp,nthetyp
+          do k=-nthetyp,nthetyp
+           aa0thet(i,j,k,iblock)=aa0thet(-i,-j,-k,iblock)
+           do l=1,ntheterm
+           aathet(l,i,j,k,iblock)=aathet(l,-i,-j,-k,iblock)
+           enddo
+           do ll=1,ntheterm2
+            do lll=1,nsingle
+            bbthet(lll,ll,i,j,k,iblock)=bbthet(lll,ll,-i,-j,-k,iblock)
+            ccthet(lll,ll,i,j,k,iblock)=-ccthet(lll,ll,-i,-j,-k,iblock)
+            ddthet(lll,ll,i,j,k,iblock)=ddthet(lll,ll,-i,-j,-k,iblock)
+            eethet(lll,ll,i,j,k,iblock)=-eethet(lll,ll,-i,-j,-k,iblock)
+            enddo
+          enddo
+          do ll=1,ntheterm3
+           do lll=2,ndouble
+            do llll=1,lll-1
+            ffthet(llll,lll,ll,i,j,k,iblock)=
+     &      ffthet(llll,lll,ll,-i,-j,-k,iblock)
+            ffthet(lll,llll,ll,i,j,k,iblock)=
+     &      ffthet(lll,llll,ll,-i,-j,-k,iblock)
+            ggthet(llll,lll,ll,i,j,k,iblock)=
+     &      -ggthet(llll,lll,ll,-i,-j,-k,iblock)
+            ggthet(lll,llll,ll,i,j,k,iblock)=
+     &      -ggthet(lll,llll,ll,-i,-j,-k,iblock)
+            enddo !ll
+           enddo  !lll  
+          enddo   !llll
+         enddo    !k
+        enddo     !j
+       enddo      !i
+      enddo       !iblock
 C
 C Control printout of the coefficients of virtual-bond-angle potentials
 C
@@ -358,16 +441,16 @@ C
               write (iout,'(//4a)')
      &         'Type ',onelett(i),onelett(j),onelett(k)
               write (iout,'(//a,10x,a)') " l","a[l]"
-              write (iout,'(i2,1pe15.5)') 0,aa0thet(i,j,k)
+              write (iout,'(i2,1pe15.5)') 0,aa0thet(i,j,k,iblock)
               write (iout,'(i2,1pe15.5)')
-     &           (l,aathet(l,i,j,k),l=1,ntheterm)
+     &           (l,aathet(l,i,j,k,iblock),l=1,ntheterm)
             do l=1,ntheterm2
               write (iout,'(//2h m,4(9x,a,3h[m,i1,1h]))')
      &          "b",l,"c",l,"d",l,"e",l
               do m=1,nsingle
                 write (iout,'(i2,4(1pe15.5))') m,
-     &          bbthet(m,l,i,j,k),ccthet(m,l,i,j,k),
-     &          ddthet(m,l,i,j,k),eethet(m,l,i,j,k)
+     &          bbthet(m,l,i,j,k,iblock),ccthet(m,l,i,j,k,iblock),
+     &          ddthet(m,l,i,j,k,iblock),eethet(m,l,i,j,k,iblock)
               enddo
             enddo
             do l=1,ntheterm3
@@ -376,8 +459,10 @@ C
               do m=2,ndouble
                 do n=1,m-1
                   write (iout,'(i1,1x,i1,4(1pe15.5))') n,m,
-     &              ffthet(n,m,l,i,j,k),ffthet(m,n,l,i,j,k),
-     &              ggthet(n,m,l,i,j,k),ggthet(m,n,l,i,j,k)
+     &              ffthet(n,m,l,i,j,k,iblock),
+     &              ffthet(m,n,l,i,j,k,iblock),
+     &              ggthet(n,m,l,i,j,k,iblock),
+     &              ggthet(m,n,l,i,j,k,iblock)
                 enddo
               enddo
             enddo
@@ -410,10 +495,16 @@ C
         enddo  
        bsc(1,i)=0.0D0
         read(irotam,*)(censc(k,1,i),k=1,3),((blower(k,l,1),l=1,k),k=1,3)
+         censc(1,1,-i)=censc(1,1,i)
+         censc(2,1,-i)=censc(2,1,i)
+         censc(3,1,-i)=-censc(3,1,i)
        do j=2,nlob(i)
          read (irotam,*) bsc(j,i)
          read (irotam,*) (censc(k,j,i),k=1,3),
      &                                 ((blower(k,l,j),l=1,k),k=1,3)
+          censc(1,j,-i)=censc(1,j,i)
+          censc(2,j,-i)=censc(2,j,i)
+          censc(3,j,-i)=-censc(3,j,i)
         enddo
        do j=1,nlob(i)
          do k=1,3
@@ -424,6 +515,14 @@ C
               enddo
              gaussc(k,l,j,i)=akl
              gaussc(l,k,j,i)=akl
+               if (((k.eq.3).and.(l.ne.3))
+     &        .or.((l.eq.3).and.(k.ne.3))) then
+                 gaussc(k,l,j,-i)=-akl
+                 gaussc(l,k,j,-i)=-akl
+               else
+                 gaussc(k,l,j,-i)=akl
+                 gaussc(l,k,j,-i)=akl
+               endif
             enddo
           enddo 
        enddo
@@ -512,24 +611,35 @@ C Read torsional parameters
 C
       read (itorp,*) ntortyp
       read (itorp,*) (itortyp(i),i=1,ntyp)
-      write (iout,*) 'ntortyp',ntortyp
-      do i=1,ntortyp
-       do j=1,ntortyp
-         read (itorp,*) nterm(i,j),nlor(i,j)
+      do iblock=1,2
+      do i=-ntyp,-1
+       itortyp(i)=-itortyp(-i)
+      enddo
+c      write (iout,*) 'ntortyp',ntortyp
+      do i=0,ntortyp-1
+        do j=-ntortyp+1,ntortyp-1
+          read (itorp,*) nterm(i,j,iblock),
+     &          nlor(i,j,iblock)
+          nterm(-i,-j,iblock)=nterm(i,j,iblock)
+          nlor(-i,-j,iblock)=nlor(i,j,iblock)
           v0ij=0.0d0
           si=-1.0d0
-         do k=1,nterm(i,j)
-           read (itorp,*) kk,v1(k,i,j),v2(k,i,j) 
-            v0ij=v0ij+si*v1(k,i,j)
+         do k=1,nterm(i,j,iblock)
+           read (itorp,*) kk,v1(k,i,j,iblock),v2(k,i,j,iblock) 
+            v1(k,-i,-j,iblock)=v1(k,i,j,iblock)
+            v2(k,-i,-j,iblock)=-v2(k,i,j,iblock)
+            v0ij=v0ij+si*v1(k,i,j,iblock)
             si=-si
           enddo
-         do k=1,nlor(i,j)
+         do k=1,nlor(i,j,iblock)
            read (itorp,*) kk,vlor1(k,i,j),vlor2(k,i,j),vlor3(k,i,j) 
             v0ij=v0ij+vlor1(k,i,j)/(1+vlor3(k,i,j)**2)
           enddo
-          v0(i,j)=v0ij
+          v0(i,j,iblock)=v0ij
+          v0(-i,-j,iblock)=v0ij
         enddo
       enddo
+      enddo
       close (itorp)
       if (lprint) then
        write (iout,'(/a/)') 'Torsional constants:'
@@ -537,11 +647,12 @@ C
          do j=1,ntortyp
             write (iout,*) 'ityp',i,' jtyp',j
             write (iout,*) 'Fourier constants'
-            do k=1,nterm(i,j)
-             write (iout,'(2(1pe15.5))') v1(k,i,j),v2(k,i,j)
+            do k=1,nterm(i,j,iblock)
+             write (iout,'(2(1pe15.5))') v1(k,i,j,iblock),
+     &        v2(k,i,j,iblock)
             enddo
             write (iout,*) 'Lorenz constants'
-            do k=1,nlor(i,j)
+            do k=1,nlor(i,j,iblock)
              write (iout,'(3(1pe15.5))') 
      &         vlor1(k,i,j),vlor2(k,i,j),vlor3(k,i,j)
             enddo
@@ -551,9 +662,10 @@ C
 C
 C 6/23/01 Read parameters for double torsionals
 C
-      do i=1,ntortyp
-        do j=1,ntortyp
-          do k=1,ntortyp
+      do iblock=1,2
+      do i=0,ntortyp-1
+        do j=-ntortyp+1,ntortyp-1
+          do k=-ntortyp+1,ntortyp-1
             read (itordp,'(3a1)') t1,t2,t3
             if (t1.ne.onelett(i) .or. t2.ne.onelett(j) 
      &        .or. t3.ne.onelett(k)) then
@@ -561,48 +673,79 @@ C
      &         i,j,k,t1,t2,t3
                stop "Error in double torsional parameter file"
             endif
-            read (itordp,*) ntermd_1(i,j,k),ntermd_2(i,j,k)
-            read (itordp,*) (v1c(1,l,i,j,k),l=1,ntermd_1(i,j,k))
-            read (itordp,*) (v1s(1,l,i,j,k),l=1,ntermd_1(i,j,k))
-            read (itordp,*) (v1c(2,l,i,j,k),l=1,ntermd_1(i,j,k))
-            read (itordp,*) (v1s(2,l,i,j,k),l=1,ntermd_1(i,j,k))
-            read (itordp,*) ((v2c(l,m,i,j,k),v2c(m,l,i,j,k),
-     &       v2s(l,m,i,j,k),v2s(m,l,i,j,k),m=1,l-1),l=1,ntermd_2(i,j,k))
-          enddo
-        enddo
-      enddo
+         read (itordp,*) ntermd_1(i,j,k,iblock),
+     &         ntermd_2(i,j,k,iblock)
+            ntermd_1(-i,-j,-k,iblock)=ntermd_1(i,j,k,iblock)
+            ntermd_2(-i,-j,-k,iblock)=ntermd_2(i,j,k,iblock)
+            read (itordp,*) (v1c(1,l,i,j,k,iblock),l=1,
+     &         ntermd_1(i,j,k,iblock))
+            read (itordp,*) (v1s(1,l,i,j,k,iblock),l=1,
+     &         ntermd_1(i,j,k,iblock))
+            read (itordp,*) (v1c(2,l,i,j,k,iblock),l=1,
+     &         ntermd_1(i,j,k,iblock))
+            read (itordp,*) (v1s(2,l,i,j,k,iblock),l=1,
+     &         ntermd_1(i,j,k,iblock))
+C Martix of D parameters for one dimesional foureir series
+            do l=1,ntermd_1(i,j,k,iblock)
+             v1c(1,l,-i,-j,-k,iblock)=v1c(1,l,i,j,k,iblock)
+             v1s(1,l,-i,-j,-k,iblock)=-v1s(1,l,i,j,k,iblock)
+             v1c(2,l,-i,-j,-k,iblock)=v1c(2,l,i,j,k,iblock)
+             v1s(2,l,-i,-j,-k,iblock)=-v1s(2,l,i,j,k,iblock)
+c            write(iout,*) "whcodze" ,
+c     & v1s(2,l,-i,-j,-k,iblock),v1s(2,l,i,j,k,iblock)
+            enddo
+            read (itordp,*) ((v2c(l,m,i,j,k,iblock),
+     &         v2c(m,l,i,j,k,iblock),v2s(l,m,i,j,k,iblock),
+     &         v2s(m,l,i,j,k,iblock),
+     &         m=1,l-1),l=1,ntermd_2(i,j,k,iblock))
+C Martix of D parameters for two dimesional fourier series
+            do l=1,ntermd_2(i,j,k,iblock)
+             do m=1,l-1
+             v2c(l,m,-i,-j,-k,iblock)=v2c(l,m,i,j,k,iblock)
+             v2c(m,l,-i,-j,-k,iblock)=v2c(m,l,i,j,k,iblock)
+             v2s(l,m,-i,-j,-k,iblock)=-v2s(l,m,i,j,k,iblock)
+             v2s(m,l,-i,-j,-k,iblock)=-v2s(m,l,i,j,k,iblock)
+          enddo!m
+        enddo!l
+      enddo!k
+      enddo!j
+      enddo!i
+      enddo!iblock
       if (lprint) then
       write (iout,*) 
       write (iout,*) 'Constants for double torsionals'
-      do i=1,ntortyp
-        do j=1,ntortyp 
-          do k=1,ntortyp
+      do iblock=1,2
+      do i=0,ntortyp-1
+        do j=-ntortyp+1,ntortyp-1
+          do k=-ntortyp+1,ntortyp-1
             write (iout,*) 'ityp',i,' jtyp',j,' ktyp',k,
-     &        ' nsingle',ntermd_1(i,j,k),' ndouble',ntermd_2(i,j,k)
+     &        ' nsingle',ntermd_1(i,j,k,iblock),
+     &        ' ndouble',ntermd_2(i,j,k,iblock)
             write (iout,*)
             write (iout,*) 'Single angles:'
-            do l=1,ntermd_1(i,j,k)
+            do l=1,ntermd_1(i,j,k,iblock)
               write (iout,'(i5,2f10.5,5x,2f10.5)') l,
-     &           v1c(1,l,i,j,k),v1s(1,l,i,j,k),
-     &           v1c(2,l,i,j,k),v1s(2,l,i,j,k)
+     &           v1c(1,l,i,j,k,iblock),v1s(1,l,i,j,k,iblock),
+     &           v1c(2,l,i,j,k,iblock),v1s(2,l,i,j,k,iblock)
             enddo
             write (iout,*)
             write (iout,*) 'Pairs of angles:'
-            write (iout,'(3x,20i10)') (l,l=1,ntermd_2(i,j,k))
-            do l=1,ntermd_2(i,j,k)
+            write (iout,'(3x,20i10)') (l,l=1,ntermd_2(i,j,k,iblock))
+            do l=1,ntermd_2(i,j,k,iblock)
               write (iout,'(i5,20f10.5)') 
-     &         l,(v2c(l,m,i,j,k),m=1,ntermd_2(i,j,k))
+     &         l,(v2c(l,m,i,j,k,iblock),m=1,ntermd_2(i,j,k,iblock))
             enddo
             write (iout,*)
-            write (iout,'(3x,20i10)') (l,l=1,ntermd_2(i,j,k))
-            do l=1,ntermd_2(i,j,k)
+            write (iout,'(3x,20i10)') (l,l=1,ntermd_2(i,j,k,iblock))
+            do l=1,ntermd_2(i,j,k,iblock)
               write (iout,'(i5,20f10.5)') 
-     &         l,(v2s(l,m,i,j,k),m=1,ntermd_2(i,j,k))
+     &         l,(v2s(l,m,i,j,k,iblock),m=1,ntermd_2(i,j,k,iblock))
             enddo
             write (iout,*)
           enddo
         enddo
       enddo
+      enddo
       endif
 #endif
 C Read of Side-chain backbone correlation parameters
@@ -611,6 +754,10 @@ CCC
 C
       read (isccor,*) nsccortyp
       read (isccor,*) (isccortyp(i),i=1,ntyp)
+      do i=-ntyp,-1
+        isccortyp(i)=-isccortyp(-i)
+       enddo
+       iscprol=isccortyp(20)
 c      write (iout,*) 'ntortyp',ntortyp
       maxinter=3
 cc maxinter is maximum interaction sites
@@ -619,12 +766,52 @@ cc maxinter is maximum interaction sites
         do j=1,nsccortyp
           read (isccor,*) nterm_sccor(i,j),nlor_sccor(i,j)
           v0ijsccor=0.0d0
+          v0ijsccor1=0.0d0
+          v0ijsccor2=0.0d0
+          v0ijsccor3=0.0d0
           si=-1.0d0
-
+          nterm_sccor(-i,j)=nterm_sccor(i,j)
+          nterm_sccor(-i,-j)=nterm_sccor(i,j)
+          nterm_sccor(i,-j)=nterm_sccor(i,j)
           do k=1,nterm_sccor(i,j)
             read (isccor,*) kk,v1sccor(k,l,i,j)
      &    ,v2sccor(k,l,i,j)
+             if (j.eq.iscprol) then
+             if (i.eq.isccortyp(10)) then
+             v1sccor(k,l,i,-j)=v1sccor(k,l,i,j)
+             v2sccor(k,l,i,-j)=-v2sccor(k,l,i,j)
+             else
+              v1sccor(k,l,i,-j)=v1sccor(k,l,i,j)*0.5d0
+     &                        +v2sccor(k,l,i,j)*dsqrt(0.75d0)
+             v2sccor(k,l,i,-j)=-v2sccor(k,l,i,j)*0.5d0
+     &                        +v1sccor(k,l,i,j)*dsqrt(0.75d0)
+             v1sccor(k,l,-i,-j)=v1sccor(k,l,i,j)
+             v2sccor(k,l,-i,-j)=-v2sccor(k,l,i,j)
+             v1sccor(k,l,-i,j)=v1sccor(k,l,i,-j)
+             v2sccor(k,l,-i,j)=-v2sccor(k,l,i,-j)
+             endif
+            else
+             if (i.eq.isccortyp(10)) then
+             v1sccor(k,l,i,-j)=v1sccor(k,l,i,j)
+             v2sccor(k,l,i,-j)=-v2sccor(k,l,i,j)
+             else
+               if (j.eq.isccortyp(10)) then
+             v1sccor(k,l,-i,j)=v1sccor(k,l,i,j)
+             v2sccor(k,l,-i,j)=-v2sccor(k,l,i,j)
+               else
+             v1sccor(k,l,i,-j)=-v1sccor(k,l,i,j)
+             v2sccor(k,l,i,-j)=-v2sccor(k,l,i,j)
+             v1sccor(k,l,-i,-j)=v1sccor(k,l,i,j)
+             v2sccor(k,l,-i,-j)=-v2sccor(k,l,i,j)
+             v1sccor(k,l,-i,j)=v1sccor(k,l,i,-j)
+             v2sccor(k,l,-i,j)=-v2sccor(k,l,i,-j)
+                endif
+               endif
+             endif
             v0ijsccor=v0ijsccor+si*v1sccor(k,l,i,j)
+            v0ijsccor1=v0ijsccor+si*v1sccor(k,l,-i,j)
+            v0ijsccor2=v0ijsccor+si*v1sccor(k,l,i,-j)
+            v0ijsccor3=v0ijsccor+si*v1sccor(k,l,-i,-j)
             si=-si
           enddo
           do k=1,nlor_sccor(i,j)
@@ -633,7 +820,10 @@ cc maxinter is maximum interaction sites
             v0ijsccor=v0ijsccor+vlor1sccor(k,i,j)/
      &(1+vlor3sccor(k,i,j)**2)
           enddo
-          v0sccor(i,j)=v0ijsccor
+          v0sccor(l,i,j)=v0ijsccor
+          v0sccor(l,-i,j)=v0ijsccor1
+          v0sccor(l,i,-j)=v0ijsccor2
+          v0sccor(l,-i,-j)=v0ijsccor3   
         enddo
       enddo
       enddo
@@ -662,39 +852,96 @@ C 9/18/99 (AL) Read coefficients of the Fourier expansion of the local
 C         interaction energy of the Gly, Ala, and Pro prototypes.
 C
       read (ifourier,*) nloctyp
-      do i=1,nloctyp
+      do i=0,nloctyp-1
         read (ifourier,*)
-        read (ifourier,*) (b(ii,i),ii=1,13)
+        read (ifourier,*) (b(ii),ii=1,13)
         if (lprint) then
         write (iout,*) 'Type',i
-        write (iout,'(a,i2,a,f10.5)') ('b(',ii,')=',b(ii,i),ii=1,13)
+        write (iout,'(a,i2,a,f10.5)') ('b(',ii,')=',b(ii),ii=1,13)
         endif
-        B1(1,i)  = b(3,i)
-        B1(2,i)  = b(5,i)
-        B1tilde(1,i) = b(3,i)
-        B1tilde(2,i) =-b(5,i) 
-        B2(1,i)  = b(2,i)
-        B2(2,i)  = b(4,i)
-        CC(1,1,i)= b(7,i)
-        CC(2,2,i)=-b(7,i)
-        CC(2,1,i)= b(9,i)
-        CC(1,2,i)= b(9,i)
-        Ctilde(1,1,i)=b(7,i)
-        Ctilde(1,2,i)=b(9,i)
-        Ctilde(2,1,i)=-b(9,i)
-        Ctilde(2,2,i)=b(7,i)
-        DD(1,1,i)= b(6,i)
-        DD(2,2,i)=-b(6,i)
-        DD(2,1,i)= b(8,i)
-        DD(1,2,i)= b(8,i)
-        Dtilde(1,1,i)=b(6,i)
-        Dtilde(1,2,i)=b(8,i)
-        Dtilde(2,1,i)=-b(8,i)
-        Dtilde(2,2,i)=b(6,i)
-        EE(1,1,i)= b(10,i)+b(11,i)
-        EE(2,2,i)=-b(10,i)+b(11,i)
-        EE(2,1,i)= b(12,i)-b(13,i)
-        EE(1,2,i)= b(12,i)+b(13,i)
+        B1(1,i)  = b(3)
+        B1(2,i)  = b(5)
+        B1(1,-i) = b(3)
+        B1(2,-i) = -b(5)
+c        b1(1,i)=0.0d0
+c        b1(2,i)=0.0d0
+        B1tilde(1,i) = b(3)
+        B1tilde(2,i) =-b(5)
+        B1tilde(1,-i) =-b(3)
+        B1tilde(2,-i) =b(5)
+c        b1tilde(1,i)=0.0d0
+c        b1tilde(2,i)=0.0d0
+        B2(1,i)  = b(2)
+        B2(2,i)  = b(4)
+        B2(1,-i)  =b(2)
+        B2(2,-i)  =-b(4)
+
+c        b2(1,i)=0.0d0
+c        b2(2,i)=0.0d0
+        CC(1,1,i)= b(7)
+        CC(2,2,i)=-b(7)
+        CC(2,1,i)= b(9)
+        CC(1,2,i)= b(9)
+        CC(1,1,-i)= b(7)
+        CC(2,2,-i)=-b(7)
+        CC(2,1,-i)=-b(9)
+        CC(1,2,-i)=-b(9)
+c        CC(1,1,i)=0.0d0
+c        CC(2,2,i)=0.0d0
+c        CC(2,1,i)=0.0d0
+c        CC(1,2,i)=0.0d0
+        Ctilde(1,1,i)=b(7)
+        Ctilde(1,2,i)=b(9)
+        Ctilde(2,1,i)=-b(9)
+        Ctilde(2,2,i)=b(7)
+        Ctilde(1,1,-i)=b(7)
+        Ctilde(1,2,-i)=-b(9)
+        Ctilde(2,1,-i)=b(9)
+        Ctilde(2,2,-i)=b(7)
+
+c        Ctilde(1,1,i)=0.0d0
+c        Ctilde(1,2,i)=0.0d0
+c        Ctilde(2,1,i)=0.0d0
+c        Ctilde(2,2,i)=0.0d0
+        DD(1,1,i)= b(6)
+        DD(2,2,i)=-b(6)
+        DD(2,1,i)= b(8)
+        DD(1,2,i)= b(8)
+        DD(1,1,-i)= b(6)
+        DD(2,2,-i)=-b(6)
+        DD(2,1,-i)=-b(8)
+        DD(1,2,-i)=-b(8)
+c        DD(1,1,i)=0.0d0
+c        DD(2,2,i)=0.0d0
+c        DD(2,1,i)=0.0d0
+c        DD(1,2,i)=0.0d0
+        Dtilde(1,1,i)=b(6)
+        Dtilde(1,2,i)=b(8)
+        Dtilde(2,1,i)=-b(8)
+        Dtilde(2,2,i)=b(6)
+        Dtilde(1,1,-i)=b(6)
+        Dtilde(1,2,-i)=-b(8)
+        Dtilde(2,1,-i)=b(8)
+        Dtilde(2,2,-i)=b(6)
+
+c        Dtilde(1,1,i)=0.0d0
+c        Dtilde(1,2,i)=0.0d0
+c        Dtilde(2,1,i)=0.0d0
+c        Dtilde(2,2,i)=0.0d0
+        EE(1,1,i)= b(10)+b(11)
+        EE(2,2,i)=-b(10)+b(11)
+        EE(2,1,i)= b(12)-b(13)
+        EE(1,2,i)= b(12)+b(13)
+        EE(1,1,-i)= b(10)+b(11)
+        EE(2,2,-i)=-b(10)+b(11)
+        EE(2,1,-i)=-b(12)+b(13)
+        EE(1,2,-i)=-b(12)-b(13)
+
+c        ee(1,1,i)=1.0d0
+c        ee(2,2,i)=1.0d0
+c        ee(2,1,i)=0.0d0
+c        ee(1,2,i)=0.0d0
+c        ee(2,1,i)=ee(1,2,i)
       enddo
       if (lprint) then
       do i=1,nloctyp

diff --git a/source/wham/src/promienie.f b/source/wham/src/promienie.f
index 12a2e80..c2d8732 100644 (file)
--- a/source/wham/src/promienie.f
+++ b/source/wham/src/promienie.f
@@ -36,7 +36,7 @@
       enddo
       close (isidep1)
       do i=1,ntyp1
-        if (i.eq.10 .or. i.eq.21) then
+        if (i.eq.10 .or. i.eq.ntyp1) then
           dsc_inv(i)=0.0d0
         else
           dsc_inv(i)=1.0d0/dsc(i)

diff --git a/source/wham/src/readpdb.f b/source/wham/src/readpdb.f
index 0b82476..a4ac48a 100644 (file)
--- a/source/wham/src/readpdb.f
+++ b/source/wham/src/readpdb.f
@@ -41,7 +41,7 @@ c              ishift1=ishift1+1
               ishift=ires-1
               if (res.ne.'GLY' .and. res.ne. 'ACE') then
                 ishift=ishift-1
-                itype(1)=21
+                itype(1)=ntyp1
               endif
               ibeg=0          
             else
@@ -76,7 +76,7 @@ C Calculate the CM of the last side chain.
       nstart_sup=1
       if (itype(nres).ne.10) then
         nres=nres+1
-        itype(nres)=21
+        itype(nres)=ntyp1
         do j=1,3
           dcj=c(j,nres-2)-c(j,nres-3)
           c(j,nres)=c(j,nres-1)+dcj
@@ -92,7 +92,7 @@ C Calculate the CM of the last side chain.
         c(j,nres+1)=c(j,1)
         c(j,2*nres)=c(j,nres)
       enddo
-      if (itype(1).eq.21) then
+      if (itype(1).eq.ntyp1) then
         nsup=nsup-1
         nstart_sup=2
         do j=1,3
@@ -158,7 +158,7 @@ c---------------------------------------------------------------------------
       do i=2,nres
         iti=itype(i)
         write (iout,*) i,i-1,(c(j,i),j=1,3),(c(j,i-1),j=1,3),dist(i,i-1)
-        if (itype(i-1).ne.21 .and. itype(i).ne.21 .and.
+        if (itype(i-1).ne.ntyp1 .and. itype(i).ne.ntyp1 .and.
      &    (dist(i,i-1).lt.2.0D0 .or. dist(i,i-1).gt.5.0D0)) then
           write (iout,'(a,i4)') 'Bad Cartesians for residue',i
           stop
@@ -166,12 +166,12 @@ c---------------------------------------------------------------------------
         theta(i+1)=alpha(i-1,i,i+1)
         if (i.gt.2) phi(i+1)=beta(i-2,i-1,i,i+1)
       enddo
-      if (itype(1).eq.21) then
+      if (itype(1).eq.ntyp1) then
         do j=1,3
           c(j,1)=c(j,2)+(c(j,3)-c(j,4))
         enddo
       endif
-      if (itype(nres).eq.21) then
+      if (itype(nres).eq.ntyp1) then
         do j=1,3
           c(j,nres)=c(j,nres-1)+(c(j,nres-2)-c(j,nres-3))
         enddo
@@ -189,7 +189,7 @@ c---------------------------------------------------------------------------
           endif
           if (lprn)
      &    write (iout,'(a3,i4,7f10.3)') restyp(iti),i,dist(i,i-1),
-     &    rad2deg*theta(i),rad2deg*phi(i),dsc(iti),di,
+     &    rad2deg*theta(i),rad2deg*phi(i),dsc(iabs(iti)),di,
      &    rad2deg*alph(i),rad2deg*omeg(i)
         enddo
       else if (lprn) then

diff --git a/source/wham/src/rescode.f b/source/wham/src/rescode.f
index b516fed..dbbb459 100644 (file)
--- a/source/wham/src/rescode.f
+++ b/source/wham/src/rescode.f
@@ -7,7 +7,7 @@
 
       if (itype.eq.0) then
 
-      do i=1,ntyp1
+      do i=-ntyp1,ntyp1
         if (ucase(nam).eq.restyp(i)) then
           rescode=i
           return
@@ -16,7 +16,7 @@
 
       else
 
-      do i=1,ntyp1
+      do i=-ntyp1,ntyp1
         if (nam(1:1).eq.onelet(i)) then
           rescode=i
           return  

diff --git a/source/wham/src/store_parm.F b/source/wham/src/store_parm.F
index ce0047f..f595856 100644 (file)
--- a/source/wham/src/store_parm.F
+++ b/source/wham/src/store_parm.F
@@ -19,7 +19,7 @@ C
       include 'COMMON.SCROT'
       include 'COMMON.SCCOR'
       include 'COMMON.ALLPARM'
-      integer i,j,k,l,m,mm,iparm
+      integer i,j,k,l,m,mm,iparm,ichir1,ichir2,iblock,iii
 
 c Store weights
       ww_all(1,iparm)=wsc
@@ -53,11 +53,15 @@ c Store bond parameters
       enddo
 c Store bond angle parameters
 #ifdef CRYST_THETA
-      do i=1,ntyp
+      do i=-ntyp,ntyp
         a0thet_all(i,iparm)=a0thet(i)
+        do ichir1=-1,1
+        do ichir2=-1,1
         do j=1,2
-          athet_all(j,i,iparm)=athet(j,i)
-          bthet_all(j,i,iparm)=bthet(j,i)
+          athet_all(j,i,ichir1,ichir2,iparm)=athet(j,i,ichir1,ichir2)
+          bthet_all(j,i,ichir1,ichir2,iparm)=bthet(j,i,ichir1,ichir2)
+        enddo
+        enddo
         enddo
         do j=0,3
           polthet_all(j,i,iparm)=polthet(j,i)
@@ -109,10 +113,12 @@ c Store bond angle parameters
 #endif
 #ifdef CRYST_SC
 c Store the sidechain rotamer parameters
-      do i=1,ntyp
-        nlob_all(i,iparm)=nlob(i)
-        do j=1,nlob(i)
-          bsc_all(j,i,iparm)=bsc(j,i)
+      do i=-ntyp,ntyp
+       iii=iabs(i)
+       if (i.eq.0) cycle
+        nlob_all(iii,iparm)=nlob(iii)
+        do j=1,nlob(iii)
+          bsc_all(j,iii,iparm)=bsc(j,iii)
           do k=1,3
             censc_all(k,j,i,iparm)=censc(k,j,i)
           enddo
@@ -131,44 +137,48 @@ c Store the sidechain rotamer parameters
       enddo
 #endif
 c Store the torsional parameters
-      do i=1,ntortyp
-        do j=1,ntortyp
-          v0_all(i,j,iparm)=v0(i,j)
-          nterm_all(i,j,iparm)=nterm(i,j)
-          nlor_all(i,j,iparm)=nlor(i,j)
-          do k=1,nterm(i,j)
-            v1_all(k,i,j,iparm)=v1(k,i,j)
-            v2_all(k,i,j,iparm)=v2(i,i,j)
-          enddo
-          do k=1,nlor(i,j)
-            vlor1_all(k,i,j,iparm)=vlor1(k,i,j)
-            vlor2_all(k,i,j,iparm)=vlor2(k,i,j)
-            vlor3_all(k,i,j,iparm)=vlor3(k,i,j)
-          enddo
-        enddo
-      enddo  
+      do iblock=1,2
+      do i=-ntortyp+1,ntortyp-1
+        do j=-ntortyp+1,ntortyp-1
+          v0_all(i,j,iblock,iparm)=v0(i,j,iblock)
+          nterm_all(i,j,iblock,iparm)=nterm(i,j,iblock)
+          nlor_all(i,j,iblock,iparm)=nlor(i,j,iblock)
+          do k=1,nterm(i,j,iblock)
+            v1_all(k,i,j,iblock,iparm)=v1(k,i,j,iblock)
+            v2_all(k,i,j,iblock,iparm)=v2(k,i,j,iblock)
+           enddo
+          do k=1,nlor(i,j,iblock)
+             vlor1_all(k,i,j,iparm)=vlor1(k,i,j)
+             vlor2_all(k,i,j,iparm)=vlor2(k,i,j)
+             vlor3_all(k,i,j,iparm)=vlor3(k,i,j)
+           enddo
+         enddo
+      enddo
+       enddo  
 c Store the double torsional parameters
-      do i=1,ntortyp
-        do j=1,ntortyp
-          do k=1,ntortyp
-            ntermd1_all(i,j,k,iparm)=ntermd_1(i,j,k)
-            ntermd2_all(i,j,k,iparm)=ntermd_2(i,j,k)
-            do l=1,ntermd_1(i,j,k)
-              v1c_all(1,l,i,j,k,iparm)=v1c(1,l,i,j,k)
-              v1c_all(2,l,i,j,k,iparm)=v1c(2,l,i,j,k)
-              v2c_all(1,l,i,j,k,iparm)=v2c(1,l,i,j,k)
-              v2c_all(2,l,i,j,k,iparm)=v2c(2,l,i,j,k)
-            enddo
-            do l=1,ntermd_2(i,j,k)
-              do m=1,ntermd_2(i,j,k)
-                v2s_all(l,m,i,j,k,iparm)=v2s(l,m,i,j,k)
-              enddo
-            enddo
-          enddo
-        enddo
+      do iblock=1,2
+      do i=-ntortyp+1,ntortyp-1
+        do j=-ntortyp+1,ntortyp-1
+          do k=-ntortyp+1,ntortyp-1
+            ntermd1_all(i,j,k,iblock,iparm)=ntermd_1(i,j,k,iblock)
+            ntermd2_all(i,j,k,iblock,iparm)=ntermd_2(i,j,k,iblock)
+            do l=1,ntermd_1(i,j,k,iblock)
+              v1c_all(1,l,i,j,k,iblock,iparm)=v1c(1,l,i,j,k,iblock)
+              v1c_all(2,l,i,j,k,iblock,iparm)=v1c(2,l,i,j,k,iblock)
+              v2c_all(1,l,i,j,k,iblock,iparm)=v2c(1,l,i,j,k,iblock)
+              v2c_all(2,l,i,j,k,iblock,iparm)=v2c(2,l,i,j,k,iblock)
+             enddo
+            do l=1,ntermd_2(i,j,k,iblock)
+              do m=1,ntermd_2(i,j,k,iblock)
+                v2s_all(l,m,i,j,k,iblock,iparm)=v2s(l,m,i,j,k,iblock)
+               enddo
+             enddo
+           enddo
+         enddo
+       enddo
       enddo
 c Store parameters of the cumulants
-      do i=1,nloctyp
+      do i=-nloctyp,nloctyp
         do j=1,2
           b1_all(j,i,iparm)=b1(j,i)
           b1tilde_all(j,i,iparm)=b1tilde(j,i)
@@ -264,7 +274,7 @@ C
       include 'COMMON.SCROT'
       include 'COMMON.SCCOR'
       include 'COMMON.ALLPARM'
-      integer i,j,k,l,m,mm,iparm
+      integer i,j,k,l,m,mm,iparm,ichir1,ichir2,iblock,iii
 
 c Restore weights
       wsc=ww_all(1,iparm)
@@ -298,12 +308,17 @@ c Restore bond parameters
       enddo
 c Restore bond angle parameters
 #ifdef CRYST_THETA
-      do i=1,ntyp
+      do i=-ntyp,ntyp
         a0thet(i)=a0thet_all(i,iparm)
+
+        do ichir1=-1,1
+        do ichir2=-1,1
         do j=1,2
-          athet(j,i)=athet_all(j,i,iparm)
-          bthet(j,i)=bthet_all(j,i,iparm)
-        enddo
+          athet(j,i,ichir1,ichir2)=athet_all(j,i,ichir1,ichir2,iparm)
+          bthet(j,i,ichir1,ichir2)=bthet_all(j,i,ichir1,ichir2,iparm)
+       enddo
+       enddo
+       enddo
         do j=0,3
           polthet(j,i)=polthet_all(j,i,iparm)
         enddo
@@ -354,10 +369,12 @@ c Restore bond angle parameters
 #endif
 c Restore the sidechain rotamer parameters
 #ifdef CRYST_SC
-      do i=1,ntyp
-        nlob(i)=nlob_all(i,iparm)
-        do j=1,nlob(i)
-          bsc(j,i)=bsc_all(j,i,iparm)
+      do i=-ntyp,ntyp
+        if (i.eq.0) cycle
+        iii=iabs(i)
+        nlob(iii)=nlob_all(iii,iparm)
+        do j=1,nlob(iii)
+          bsc(j,iii)=bsc_all(j,iii,iparm)
           do k=1,3
             censc(k,j,i)=censc_all(k,j,i,iparm)
           enddo
@@ -376,44 +393,48 @@ c Restore the sidechain rotamer parameters
       enddo
 #endif
 c Restore the torsional parameters
-      do i=1,ntortyp
-        do j=1,ntortyp
-          v0(i,j)=v0_all(i,j,iparm)
-          nterm(i,j)=nterm_all(i,j,iparm)
-          nlor(i,j)=nlor_all(i,j,iparm)
-          do k=1,nterm(i,j)
-            v1(k,i,j)=v1_all(k,i,j,iparm)
-            v2(i,i,j)=v2_all(k,i,j,iparm)
-          enddo
-          do k=1,nlor(i,j)
-            vlor1(k,i,j)=vlor1_all(k,i,j,iparm)
-            vlor2(k,i,j)=vlor2_all(k,i,j,iparm)
-            vlor3(k,i,j)=vlor3_all(k,i,j,iparm)
-          enddo
-        enddo
-      enddo  
+      do iblock=1,2
+      do i=-ntortyp+1,ntortyp-1
+        do j=-ntortyp+1,ntortyp-1
+          v0(i,j,iblock)=v0_all(i,j,iblock,iparm)
+          nterm(i,j,iblock)=nterm_all(i,j,iblock,iparm)
+          nlor(i,j,iblock)=nlor_all(i,j,iblock,iparm)
+          do k=1,nterm(i,j,iblock)
+            v1(k,i,j,iblock)=v1_all(k,i,j,iblock,iparm)
+            v2(k,i,j,iblock)=v2_all(k,i,j,iblock,iparm)
+           enddo
+          do k=1,nlor(i,j,iblock)
+             vlor1(k,i,j)=vlor1_all(k,i,j,iparm)
+             vlor2(k,i,j)=vlor2_all(k,i,j,iparm)
+             vlor3(k,i,j)=vlor3_all(k,i,j,iparm)
+           enddo
+         enddo
+       enddo  
+      enddo
 c Restore the double torsional parameters
-      do i=1,ntortyp
-        do j=1,ntortyp
-          do k=1,ntortyp
-            ntermd_1(i,j,k)=ntermd1_all(i,j,k,iparm)
-            ntermd_2(i,j,k)=ntermd2_all(i,j,k,iparm)
-            do l=1,ntermd_1(i,j,k)
-              v1c(1,l,i,j,k)=v1c_all(1,l,i,j,k,iparm)
-              v1c(2,l,i,j,k)=v1c_all(2,l,i,j,k,iparm)
-              v2c(1,l,i,j,k)=v2c_all(1,l,i,j,k,iparm)
-              v2c(2,l,i,j,k)=v2c_all(2,l,i,j,k,iparm)
-            enddo
-            do l=1,ntermd_2(i,j,k)
-              do m=1,ntermd_2(i,j,k)
-                v2s(l,m,i,j,k)=v2s_all(l,m,i,j,k,iparm)
-              enddo
-            enddo
-          enddo
-        enddo
+      do iblock=1,2
+      do i=-ntortyp+1,ntortyp-1
+        do j=-ntortyp+1,ntortyp-1
+          do k=-ntortyp+1,ntortyp-1
+            ntermd_1(i,j,k,iblock)=ntermd1_all(i,j,k,iblock,iparm)
+            ntermd_2(i,j,k,iblock)=ntermd2_all(i,j,k,iblock,iparm)
+            do l=1,ntermd_1(i,j,k,iblock)
+              v1c(1,l,i,j,k,iblock)=v1c_all(1,l,i,j,k,iblock,iparm)
+              v1c(2,l,i,j,k,iblock)=v1c_all(2,l,i,j,k,iblock,iparm)
+              v2c(1,l,i,j,k,iblock)=v2c_all(1,l,i,j,k,iblock,iparm)
+              v2c(2,l,i,j,k,iblock)=v2c_all(2,l,i,j,k,iblock,iparm)
+             enddo
+            do l=1,ntermd_2(i,j,k,iblock)
+              do m=1,ntermd_2(i,j,k,iblock)
+                v2s(l,m,i,j,k,iblock)=v2s_all(l,m,i,j,k,iblock,iparm)
+               enddo
+             enddo
+           enddo
+         enddo
+       enddo
       enddo
 c Restore parameters of the cumulants
-      do i=1,nloctyp
+      do i=-nloctyp,nloctyp
         do j=1,2
           b1(j,i)=b1_all(j,i,iparm)
           b1tilde(j,i)=b1tilde_all(j,i,iparm)

diff --git a/source/xdrfpdb/src-M/COMMON.NAMES b/source/xdrfpdb/src-M/COMMON.NAMES
index e6f926b..1c85c4f 100644 (file)
--- a/source/xdrfpdb/src-M/COMMON.NAMES
+++ b/source/xdrfpdb/src-M/COMMON.NAMES
@@ -1,6 +1,6 @@
       character*3 restyp
       character*1 onelet
-      common /names/ restyp(ntyp+1),onelet(ntyp+1)
+      common /names/ restyp(-ntyp1:ntyp1),onelet(-ntyp1:ntyp1)
       character*10 ename,wname
       integer nprint_ene,print_order
       common /namterm/ ename(n_ene),wname(n_ene),nprint_ene,

diff --git a/source/xdrfpdb/src-M/DIMENSIONS b/source/xdrfpdb/src-M/DIMENSIONS
index 32a8ae5..43e77a2 100644 (file)
--- a/source/xdrfpdb/src-M/DIMENSIONS
+++ b/source/xdrfpdb/src-M/DIMENSIONS
@@ -38,7 +38,7 @@ C Max. number of contacts per residue
       parameter (maxconts=maxres)
 C Number of AA types (at present only natural AA's will be handled
       integer ntyp,ntyp1
-      parameter (ntyp=20,ntyp1=ntyp+1)
+      parameter (ntyp=24,ntyp1=ntyp+1)
 C Max. number of types of dihedral angles & multiplicity of torsional barriers
 C and the number of terms in double torsionals
       integer maxtor,maxterm,maxlor,maxtermd_1,maxtermd_2

diff --git a/source/xdrfpdb/src-M/nazwy.f b/source/xdrfpdb/src-M/nazwy.f
index 9f61cfb..d495120 100644 (file)
--- a/source/xdrfpdb/src-M/nazwy.f
+++ b/source/xdrfpdb/src-M/nazwy.f
@@ -4,10 +4,17 @@
       include 'COMMON.NAMES'
       include 'COMMON.FFIELD'
       data restyp /
+     &'DD','DAU','DAI','DDB','DSM','DPR','DLY','DAR','DHI','DAS','DGL',
+     & 'DSG','DGN','DSN','DTH',
+     &'DYY','DAL','DTY','DTR','DVA','DLE','DIL','DPN','MED','DCY','ZER',
      &'CYS','MET','PHE','ILE','LEU','VAL','TRP','TYR','ALA','GLY','THR',
-     &'SER','GLN','ASN','GLU','ASP','HIS','ARG','LYS','PRO','D'/
+     &'SER','GLN','ASN','GLU','ASP','HIS','ARG','LYS','PRO','SME','DBZ',
+     &'AIB','ABU','D'/
       data onelet /
+     &'z','z','z','z','z','p','k','r','h','d','e','n','q','s','t','g',
+     &'a','y','w','v','l','i','f','m','c','x',
      &'C','M','F','I','L','V','W','Y','A','G','T',
-     &'S','Q','N','E','D','H','R','K','P','X'/
+     &'S','Q','N','E','D','H','R','K','P','z','z','z','z','X'/
+      data potname /'LJ','LJK','BP','GB','GBV'/
       end 
 

diff --git a/source/xdrfpdb/src-M/rescode.f b/source/xdrfpdb/src-M/rescode.f
index 1fff9ec..efa6c5c 100644 (file)
--- a/source/xdrfpdb/src-M/rescode.f
+++ b/source/xdrfpdb/src-M/rescode.f
@@ -7,7 +7,7 @@
 
       if (ione.eq.0) then
 
-      do i=1,ntyp1
+      do i=-ntyp1,ntyp1
         if (ucase(nam).eq.restyp(i)) then
           rescode=i
           return
@@ -15,7 +15,7 @@
       enddo
       else
 
-      do i=1,ntyp1
+      do i=-ntyp1,ntyp1
         if (nam(1:1).eq.onelet(i)) then
           rescode=i
           return