--------------------------------------------------------------------------------
Input file : 4P5_iter33_3_i3.inp
Output file : 4P5_iter33_3_i3.out_GB000
-
- Sidechain potential file :
- /users/bartek/UNRESPACK/unres/PARAM/sc_GB_opt.4P5_iter33_3r
- SCp potential file : /users/bartek/UNRESPACK/unres/PARAM/scp.parm
- Electrostatic potential file :
- /users/bartek/UNRESPACK/unres/PARAM/electr_631Gdp.parm
- Cumulant coefficient file :
- /users/bartek/UNRESPACK/unres/PARAM/fourier_opt.parm.1igd_hc_iter3_3
- Torsional parameter file :
- /users/bartek/UNRESPACK/unres/PARAM/torsion_631Gdp.parm
- Double torsional parameter file :
- /users/bartek/UNRESPACK/unres/PARAM/torsion_double_631Gdp.parm
- SCCOR parameter file : /users/bartek/UNRESPACK/unres/PARAM/rotcorr_AM1.parm
- Bond & inertia constant file : /users/bartek/UNRESPACK/unres/PARAM/bond.parm
- Bending parameter file :
- /users/bartek/UNRESPACK/unres/PARAM/thetaml.5parm
- Rotamer parameter file :
- /users/bartek/UNRESPACK/unres/PARAM/scgauss.parm
- Threading database :
- /users/bartek/UNRESPACK/unres/PARAM/patterns.cart
+
+ Sidechain potential file : /users2/czarek/UNRES/GIT/unres/PARAM/sc_GB_opt.4P5_iter33_3r
+ SCp potential file : /users2/czarek/UNRES/GIT/unres/PARAM/scp.parm
+ Electrostatic potential file : /users2/czarek/UNRES/GIT/unres/PARAM/electr_631Gdp.parm
+ Cumulant coefficient file : /users2/czarek/UNRES/GIT/unres/PARAM/fourier_opt.parm.1igd_hc_iter3_3
+ Torsional parameter file : /users2/czarek/UNRES/GIT/unres/PARAM/torsion_631Gdp.parm
+ Double torsional parameter file : /users2/czarek/UNRES/GIT/unres/PARAM/torsion_double_631Gdp.parm
+ SCCOR parameter file : /users2/czarek/UNRES/GIT/unres/PARAM/rotcorr_AM1.parm
+ Bond & inertia constant file : /users2/czarek/UNRES/GIT/unres/PARAM/bond.parm
+ Bending parameter file : /users2/czarek/UNRES/GIT/unres/PARAM/thetaml.5parm
+ Rotamer parameter file : /users2/czarek/UNRES/GIT/unres/PARAM/scgauss.parm
+ Threading database : /users2/czarek/UNRES/GIT/unres/PARAM/patterns.cart
--------------------------------------------------------------------------------
********************************************************************************
United-residue force field calculation - parallel job.
********************************************************************************
### LAST MODIFIED 11/03/09 1:19PM by czarek
++++ Compile info ++++
- Version CSA and DFA only
+ Version 0.40360 build 5
+ compiled Fri Dec 5 13:03:26 2014
+ compiled by czarek@piasek4
+ OS name: Linux
+ OS release: 3.2.0-70-generic
+ OS version: #105-Ubuntu SMP Wed Sep 24 19:49:16 UTC 2014
+ flags:
+ INSTALL_DIR = /users/software/mpich2-1.4.1p1_gnu
+ FC= gfortran
+ OPT = -O
+ FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include
+ FFLAGS1 = -c -I$(INSTALL_DIR)/include
+ FFLAGS2 = -c -O0 -I$(INSTALL_DIR)/include
+ FFLAGS3 = -c -O -I$(INSTALL_DIR)/include
+ FFLAGSE = -c -O3 -I$(INSTALL_DIR)/include
+ LIBS = -L$(INSTALL_DIR)/lib -lmpich -lmpl
+ ARCH = LINUX
+ PP = /lib/cpp -P
+ object = unres_csa.o arcos.o cartprint.o chainb...
+ GAB: CPPFLAGS = -DPROCOR -DLINUX -DG77 -DAMD64 ...
+ GAB: BIN = ../../../bin/unres/CSA/unres_csa_gfo...
+ E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DG77 -DAMD...
+ E0LL2Y: BIN = ../../../bin/unres/CSA/unres_csa_...
+ CASP3: CPPFLAGS = -DLINUX -DG77 -DISNAN -DMP -D...
+ CASP3: BIN = ../../../bin/unres/CSA/unres_csa_g...
+ 4P: CPPFLAGS = -DLINUX -DG77 -DISNAN -DMP -DMPI...
+ 4P: BIN = ../../../bin/unres/CSA/unres_csa_gfor...
+ ++++ End of compile info ++++
Potential is GB , exponents are 6 12
d0cm: 3.78 akcm: 15.10
akth: 11.00 akct: 12.00
v1ss: -1.08 v2ss: 7.61 v3ss: 13.70
- MPI: node= 0 iseed= -540860
- ran_num 0.987791340545235
+ MPI: node= 0 iseed= -540860
+ ran_num 0.98779134054523510
RMSDBC = 3.0
RMSDBC1 = 0.5
RMSDBC1MAX = 1.5
WDFA_T= 0.000000 (DFA, torsional)
WDFA_N= 0.000000 (DFA, number of neighbor)
WDFA_B= 0.000000 (DFA, beta formation)
- Reference temperature for weights calculation: 300.000000000000
+ Reference temperature for weights calculation: 300.00000000000000
Parameters of the SS-bond potential:
- D0CM 3.78000000000000 AKCM 15.1000000000000 AKTH
- 11.0000000000000 AKCT 12.0000000000000
- V1SS -1.08000000000000 V2SS 7.61000000000000 V3SS
- 13.7000000000000
- EBR -5.50000000000000
+ D0CM 3.7799999999999998 AKCM 15.100000000000000 AKTH 11.000000000000000 AKCT 12.000000000000000
+ V1SS -1.0800000000000001 V2SS 7.6100000000000003 V3SS 13.699999999999999
+ EBR -5.5000000000000000
ITEL
1 21 0
2 2 1
- 3 11 2
- 4 20 1
+ 3 11 1
+ 4 20 2
5 9 1
6 6 1
7 11 1
59 11 1
60 6 1
61 11 1
- 62 15 0
+ 62 15 1
ns= 0 iss:
Boundaries in phi angle sampling:
D 1 -180.0 180.0
Conformations will be energy-minimized.
********************************************************************************
- Time for energy evaluation 0.000000000000000E+000
+ Time for energy evaluation 6.91444326960539398E-310
Virtual-chain energies:
EVDW= -3.389056E+02 WEIGHT= 1.000000D+00 (SC-SC)
EVDW2= 3.326819E+02 WEIGHT= 2.736840D+00 (SC-p)
-EES= -5.626033E+02 WEIGHT= 6.833000D-02 (p-p)
-EVDWPP= 4.007955E+02 WEIGHT= 6.833000D-02 (p-p VDW)
+EES= -5.619872E+02 WEIGHT= 6.833000D-02 (p-p)
+EVDWPP= 4.019723E+02 WEIGHT= 6.833000D-02 (p-p VDW)
ESTR= 1.602682E-26 WEIGHT= 1.000000D+00 (stretching)
EBE= -9.901605E+01 WEIGHT= 4.155260D+00 (bending)
ESC= 1.194488E+02 WEIGHT= 1.676100D-01 (SC local)
ETORS= 4.913693E+01 WEIGHT= 2.995460D+00 (torsional)
ETORSD= -2.098770E+00 WEIGHT= 2.897200D+00 (double torsional)
EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -4.302297E+02 WEIGHT= 1.989890D+00 (multi-body)
+ECORR4= -4.299522E+02 WEIGHT= 1.989890D+00 (multi-body)
ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
-EELLO= -2.310421E+02 WEIGHT= 1.600720D+00 (electrostatic-local)
-ETURN3= 7.158778E+01 WEIGHT= 2.363510D+00 (turns, 3rd order)
-ETURN4= -1.289992E+00 WEIGHT= 1.340510D+00 (turns, 4th order)
+EELLO= -2.309411E+02 WEIGHT= 1.600720D+00 (electrostatic-local)
+ETURN3= 7.158250E+01 WEIGHT= 2.363510D+00 (turns, 3rd order)
+ETURN4= -1.296630E+00 WEIGHT= 1.340510D+00 (turns, 4th order)
ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
EDIHC= 0.000000E+00 (dihedral angle constraints)
-ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
+ESS= -0.000000E+00 (disulfide-bridge intrinsic energy)
UCONST= 0.000000E+00 (Constraint energy)
-EDFAD= 6.953188-310 (DFA distance energy)
-EDFAT= 3.152759-317 (DFA torsion energy)
-EDFAN= 6.422853-323 (DFA NCa energy)
-EDFAB= 3.800000E+00 (DFA Beta energy)
-ETOT= -7.482485E+02 (total)
-
- nondefault values....
-
- rdfcmx.... v(25) = 0.2000000D+01
- afctol.... v(31) = 0.1000000D-01
- rfctol.... v(32) = 0.1000000D-03
- xftol..... v(34) = 0.1387779D-16
- lmax0..... v(35) = 0.1000000D+00
-
- i initial x(i) d(i)
-
- 1 0.106762D+01 0.100D+00
- 2 -0.144691D+01 0.100D+00
- 3 -0.229134D+01 0.100D+00
- 4 -0.204605D+01 0.100D+00
- 5 -0.280223D+01 0.100D+00
- 6 -0.236986D+01 0.100D+00
- 7 -0.281595D+01 0.100D+00
- 8 -0.288733D+01 0.100D+00
- 9 0.431735D+00 0.100D+00
- 10 -0.261349D+01 0.100D+00
- 11 -0.206680D+01 0.100D+00
- 12 -0.286732D+01 0.100D+00
- 13 -0.115367D+01 0.100D+00
- 14 -0.276406D+00 0.100D+00
- 15 0.151714D+01 0.100D+00
- 16 -0.212653D+01 0.100D+00
- 17 -0.293849D+01 0.100D+00
- 18 -0.150641D+01 0.100D+00
- 19 -0.207223D+00 0.100D+00
- 20 -0.280984D+01 0.100D+00
- 21 -0.284764D+01 0.100D+00
- 22 -0.289417D+01 0.100D+00
- 23 -0.229422D+01 0.100D+00
- 24 -0.179096D+01 0.100D+00
- 25 0.834678D+00 0.100D+00
- 26 0.735405D+00 0.100D+00
- 27 0.894668D+00 0.100D+00
- 28 0.822513D+00 0.100D+00
- 29 0.710300D+00 0.100D+00
- 30 0.743868D+00 0.100D+00
- 31 0.762955D+00 0.100D+00
- 32 0.773130D+00 0.100D+00
- 33 0.737250D+00 0.100D+00
- 34 0.771628D+00 0.100D+00
- 35 0.759918D+00 0.100D+00
- 36 0.987083D+00 0.100D+00
- 37 0.849396D+00 0.100D+00
- 38 0.167824D+01 0.100D+00
- 39 0.858224D+00 0.100D+00
- 40 0.195514D+01 0.100D+00
- 41 -0.528329D+00 0.100D+00
- 42 -0.973468D+00 0.100D+00
- 43 0.208923D+00 0.100D+00
- 44 -0.221497D+01 0.100D+00
- 45 -0.827850D+00 0.100D+00
- 46 -0.648404D+00 0.100D+00
- 47 -0.310653D+01 0.100D+00
- 48 -0.307349D+01 0.100D+00
- 49 -0.293250D+01 0.100D+00
- 50 -0.289187D+01 0.100D+00
- 51 -0.299826D+01 0.100D+00
- 52 0.177604D+01 0.100D+00
- 53 -0.240470D+00 0.100D+00
- 54 -0.131078D+01 0.100D+00
- 55 -0.308475D+01 0.100D+00
- 56 -0.286838D+01 0.100D+00
- 57 -0.300655D+01 0.100D+00
- 58 -0.307234D+01 0.100D+00
- 59 -0.277974D+01 0.100D+00
- 60 -0.191558D+01 0.100D+00
- 61 0.159820D+01 0.100D+00
- 62 0.217308D+01 0.100D+00
- 63 0.204062D+01 0.100D+00
- 64 0.226087D+01 0.100D+00
- 65 0.223874D+01 0.100D+00
- 66 0.226650D+01 0.100D+00
- 67 0.222075D+01 0.100D+00
- 68 0.220942D+01 0.100D+00
- 69 0.163065D+01 0.100D+00
- 70 0.201526D+01 0.100D+00
- 71 0.216267D+01 0.100D+00
- 72 0.217616D+01 0.100D+00
- 73 0.178176D+01 0.100D+00
- 74 0.163228D+01 0.100D+00
- 75 0.163183D+01 0.100D+00
- 76 0.219490D+01 0.100D+00
- 77 0.216636D+01 0.100D+00
- 78 0.228036D+01 0.100D+00
- 79 0.220831D+01 0.100D+00
- 80 0.205290D+01 0.100D+00
- 81 0.237777D+01 0.100D+00
- 82 0.195573D+01 0.100D+00
- 83 0.232105D+01 0.100D+00
- 84 0.207779D+01 0.100D+00
- 85 0.158623D+01 0.100D+00
- 86 0.158881D+01 0.100D+00
- 87 0.156624D+01 0.100D+00
- 88 0.157313D+01 0.100D+00
- 89 0.157157D+01 0.100D+00
- 90 0.159711D+01 0.100D+00
- 91 0.157909D+01 0.100D+00
- 92 0.157017D+01 0.100D+00
- 93 0.157195D+01 0.100D+00
- 94 0.157633D+01 0.100D+00
- 95 0.159193D+01 0.100D+00
- 96 0.158174D+01 0.100D+00
- 97 0.158402D+01 0.100D+00
- 98 0.159538D+01 0.100D+00
- 99 0.159301D+01 0.100D+00
- 100 0.164633D+01 0.100D+00
- 101 0.159058D+01 0.100D+00
- 102 0.157444D+01 0.100D+00
- 103 0.162096D+01 0.100D+00
- 104 0.221218D+01 0.100D+00
- 105 0.160686D+01 0.100D+00
- 106 0.206250D+01 0.100D+00
- 107 0.214709D+01 0.100D+00
- 108 0.222134D+01 0.100D+00
- 109 0.221240D+01 0.100D+00
- 110 0.227892D+01 0.100D+00
- 111 0.210835D+01 0.100D+00
- 112 0.165240D+01 0.100D+00
- 113 0.157862D+01 0.100D+00
- 114 0.158184D+01 0.100D+00
- 115 0.177180D+01 0.100D+00
- 116 0.222505D+01 0.100D+00
- 117 0.233065D+01 0.100D+00
- 118 0.214720D+01 0.100D+00
- 119 0.199958D+01 0.100D+00
- 120 0.223110D+01 0.100D+00
- 121 0.206735D+01 0.100D+00
- 122 0.237362D+01 0.100D+00
- 123 0.232310D+01 0.100D+00
- 124 0.182766D+01 0.100D+00
- 125 0.249803D+01 0.100D+00
- 126 0.252402D+01 0.100D+00
- 127 0.286526D+01 0.100D+00
- 128 0.283289D+01 0.100D+00
- 129 0.260195D+01 0.100D+00
- 130 0.252974D+01 0.100D+00
- 131 0.289269D+01 0.100D+00
- 132 0.300940D+01 0.100D+00
- 133 0.291573D+01 0.100D+00
- 134 0.286348D+01 0.100D+00
- 135 0.185297D+01 0.100D+00
- 136 0.255083D+01 0.100D+00
- 137 0.286964D+01 0.100D+00
- 138 0.270119D+01 0.100D+00
- 139 0.202228D+01 0.100D+00
- 140 0.289025D+01 0.100D+00
- 141 0.231818D+01 0.100D+00
- 142 0.244100D+01 0.100D+00
- 143 0.302083D+01 0.100D+00
- 144 0.226314D+01 0.100D+00
- 145 0.252578D+01 0.100D+00
- 146 0.246127D+01 0.100D+00
- 147 0.216267D+01 0.100D+00
- 148 0.229427D+01 0.100D+00
- 149 0.243453D+01 0.100D+00
- 150 0.225239D+01 0.100D+00
- 151 0.283946D+01 0.100D+00
- 152 0.231830D+01 0.100D+00
- 153 0.222629D+01 0.100D+00
- 154 0.244255D+01 0.100D+00
- 155 0.237932D+01 0.100D+00
- 156 0.232556D+01 0.100D+00
- 157 0.206431D+01 0.100D+00
- 158 0.220354D+01 0.100D+00
- 159 0.234591D+01 0.100D+00
- 160 0.275390D+01 0.100D+00
- 161 0.272462D+01 0.100D+00
- 162 0.294889D+01 0.100D+00
- 163 0.232289D+01 0.100D+00
- 164 0.160744D+01 0.100D+00
- 165 0.257123D+01 0.100D+00
- 166 0.307939D+01 0.100D+00
- 167 0.260257D+01 0.100D+00
- 168 0.255153D+01 0.100D+00
- 169 0.254319D+01 0.100D+00
- 170 0.226363D+01 0.100D+00
- 171 0.242140D+01 0.100D+00
- 172 0.266064D+01 0.100D+00
- 173 0.282716D+01 0.100D+00
- 174 0.292225D+01 0.100D+00
- 175 0.277622D+01 0.100D+00
- 176 0.288062D+01 0.100D+00
- 177 0.238341D+01 0.100D+00
- 178 0.245520D+01 0.100D+00
- 179 -0.130556D+01 0.100D+00
- 180 -0.159566D+01 0.100D+00
- 181 -0.127925D+01 0.100D+00
- 182 -0.180298D+01 0.100D+00
- 183 -0.129096D+01 0.100D+00
- 184 -0.286838D+00 0.100D+00
- 185 -0.274371D+01 0.100D+00
- 186 0.335152D+00 0.100D+00
- 187 -0.134252D+01 0.100D+00
- 188 -0.203196D+01 0.100D+00
- 189 -0.116748D+01 0.100D+00
- 190 -0.239789D+01 0.100D+00
- 191 -0.492391D+00 0.100D+00
- 192 0.104428D+01 0.100D+00
- 193 -0.151558D+01 0.100D+00
- 194 0.306211D+01 0.100D+00
- 195 -0.161218D+01 0.100D+00
- 196 0.337845D+00 0.100D+00
- 197 -0.464861D+00 0.100D+00
- 198 -0.118981D+01 0.100D+00
- 199 -0.251842D+01 0.100D+00
- 200 -0.170402D+01 0.100D+00
- 201 -0.135900D+01 0.100D+00
- 202 -0.141255D+01 0.100D+00
- 203 -0.240214D+01 0.100D+00
- 204 -0.130571D+01 0.100D+00
- 205 -0.892982D+00 0.100D+00
- 206 -0.187315D+01 0.100D+00
- 207 -0.132578D+01 0.100D+00
- 208 -0.830187D+00 0.100D+00
- 209 -0.871295D+00 0.100D+00
- 210 -0.131433D+01 0.100D+00
- 211 -0.197096D+01 0.100D+00
- 212 0.215204D+01 0.100D+00
- 213 -0.156863D+01 0.100D+00
- 214 -0.152144D+01 0.100D+00
- 215 -0.129555D+01 0.100D+00
- 216 -0.266684D+01 0.100D+00
- 217 0.356833D-01 0.100D+00
- 218 -0.765275D+00 0.100D+00
- 219 -0.553109D+00 0.100D+00
- 220 -0.756373D-01 0.100D+00
- 221 -0.156523D+01 0.100D+00
- 222 -0.194270D+01 0.100D+00
- 223 -0.880389D+00 0.100D+00
- 224 -0.309785D+01 0.100D+00
- 225 0.599915D+00 0.100D+00
- 226 -0.200640D+01 0.100D+00
- 227 -0.131353D+01 0.100D+00
- 228 -0.126745D+01 0.100D+00
- 229 -0.236195D+01 0.100D+00
- 230 0.377777D-01 0.100D+00
- 231 -0.309818D+01 0.100D+00
- 232 0.421497D-02 0.100D+00
- 233 0.951121D+00 0.100D+00
- 234 -0.265555D+01 0.100D+00
- 235 -0.265616D+01 0.100D+00
-
- it nf f reldf preldf reldx stppar d*step npreldf
-
- 0 1 -0.748D+03
- 2 8 -0.748D+03 0.33D-06 0.55D-06 0.2D-05 0.3D+01 0.3D-05 0.90D+01
- 4 10 -0.748D+03 0.31D-06 0.38D-06 0.2D-05 0.2D+01 0.3D-05 0.25D+01
- 6 12 -0.748D+03 0.14D-06 0.19D-06 0.2D-05 0.2D+01 0.3D-05 0.13D+01
- 8 14 -0.748D+03 0.13D-06 0.16D-06 0.2D-05 0.2D+01 0.3D-05 0.10D+01
- 10 16 -0.748D+03 0.11D-06 0.21D-06 0.3D-05 0.2D+01 0.3D-05 0.99D+00
- 12 18 -0.748D+03 0.11D-06 0.13D-06 0.3D-05 0.2D+01 0.3D-05 0.66D+00
- 14 20 -0.748D+03 0.94D-07 0.15D-06 0.3D-05 0.2D+01 0.3D-05 0.87D+00
- 16 22 -0.748D+03 0.91D-07 0.12D-06 0.3D-05 0.2D+01 0.3D-05 0.71D+00
- 18 24 -0.748D+03 0.98D-07 0.13D-06 0.3D-05 0.2D+01 0.3D-05 0.79D+00
- 20 26 -0.748D+03 0.95D-07 0.11D-06 0.4D-05 0.2D+01 0.3D-05 0.51D+00
- 22 28 -0.748D+03 0.10D-06 0.11D-06 0.4D-05 0.2D+01 0.3D-05 0.39D+00
- 24 30 -0.748D+03 0.20D-06 0.24D-06 0.8D-05 0.2D+01 0.6D-05 0.12D+01
- 26 32 -0.748D+03 0.19D-06 0.29D-06 0.7D-05 0.2D+01 0.6D-05 0.69D+00
- 28 34 -0.748D+03 0.18D-06 0.25D-06 0.8D-05 0.2D+01 0.6D-05 0.54D+00
- 30 36 -0.748D+03 0.18D-06 0.27D-06 0.8D-05 0.2D+01 0.6D-05 0.75D+00
- 32 38 -0.748D+03 0.22D-06 0.26D-06 0.8D-05 0.2D+01 0.6D-05 0.59D+00
- 34 40 -0.748D+03 0.33D-06 0.40D-06 0.2D-04 0.2D+01 0.1D-04 0.43D+00
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- 370 498 -0.748D+03 0.17D-07 0.28D-07 0.2D-04 0.2D+01 0.2D-04 0.19D-03
- 372 500 -0.748D+03 0.13D-07 0.40D-07 0.4D-04 0.2D+01 0.4D-04 0.12D-03
- 374 502 -0.748D+03 0.39D-07 0.77D-07 0.4D-04 0.2D+01 0.4D-04 0.31D-03
- 376 504 -0.748D+03 0.26D-07 0.49D-07 0.3D-04 0.2D+01 0.4D-04 0.16D-03
- 378 506 -0.748D+03 0.38D-07 0.78D-07 0.4D-04 0.2D+01 0.4D-04 0.26D-03
- 380 508 -0.748D+03 0.82D-08 0.49D-07 0.4D-04 0.2D+01 0.4D-04 0.29D-03
- 382 515 -0.748D+03 0.23D-08 0.30D-08 0.4D-06 0.2D+01 0.6D-06 0.26D-03
- 384 517 -0.748D+03 0.41D-08 0.43D-08 0.2D-05 0.2D+01 0.2D-05 0.26D-03
- 386 522 -0.748D+03 0.97D-08 0.42D-07 0.4D-04 0.2D+01 0.4D-04 0.22D-03
- 388 524 -0.748D+03 0.30D-07 0.41D-07 0.3D-04 0.2D+01 0.4D-04 0.17D-03
- 390 531 -0.748D+03 0.16D-08 0.32D-08 0.3D-06 0.2D+01 0.4D-06 0.21D-03
- 392 533 -0.748D+03 0.23D-08 0.24D-08 0.9D-06 0.2D+01 0.9D-06 0.18D-03
- 394 535 -0.748D+03 0.47D-08 0.50D-08 0.4D-05 0.2D+01 0.4D-05 0.14D-03
- 396 540 -0.748D+03 0.33D-07 0.55D-07 0.7D-04 0.2D+01 0.6D-04 0.30D-03
- 398 542 -0.748D+03 0.30D-07 0.62D-07 0.6D-04 0.2D+01 0.6D-04 0.20D-03
- 400 544 -0.748D+03 0.17D-07 0.67D-07 0.6D-04 0.2D+01 0.6D-04 0.34D-03
- 402 546 -0.748D+03 0.47D-07 0.84D-07 0.6D-04 0.2D+01 0.6D-04 0.24D-03
- 404 548 -0.748D+03 0.17D-07 0.67D-07 0.6D-04 0.2D+01 0.6D-04 0.23D-03
- 406 550 -0.748D+03 0.46D-07 0.10D-06 0.6D-04 0.2D+01 0.6D-04 0.30D-03
- 408 556 -0.748D+03 0.35D-08 0.71D-08 0.2D-06 0.5D+01 0.5D-06 0.22D-03
- 410 559 -0.748D+03 0.91D-09 0.13D-08 0.8D-07 0.2D+01 0.2D-06 0.27D-03
- 412 561 -0.748D+03 0.14D-08 0.14D-08 0.4D-06 0.2D+01 0.4D-06 0.27D-03
- 414 563 -0.748D+03 0.26D-08 0.26D-08 0.2D-05 0.2D+01 0.2D-05 0.24D-03
- 416 568 -0.748D+03 0.95D-08 0.25D-07 0.3D-04 0.2D+01 0.3D-04 0.15D-03
- 418 570 -0.748D+03 0.15D-07 0.21D-07 0.3D-04 0.2D+01 0.3D-04 0.13D-03
- 419 571 -0.748D+03 0.22D-07 0.35D-07 0.7D-04 0.2D+01 0.6D-04 0.99D-04
-
- ***** relative function convergence *****
-
- function -0.748350D+03 reldx 0.723D-04
- func. evals 571 grad. evals 420
- preldf 0.349D-07 npreldf 0.994D-04
-
- i final x(i) d(i) g(i)
-
- 1 0.106122D+01 0.100D+00 0.246D-02
- 2 -0.134668D+01 0.100D+00 -0.806D-01
- 3 -0.229563D+01 0.100D+00 -0.121D-01
- 4 -0.200583D+01 0.100D+00 -0.211D-01
- 5 -0.280584D+01 0.100D+00 0.110D-01
- 6 -0.236884D+01 0.100D+00 -0.470D-01
- 7 -0.281619D+01 0.100D+00 -0.514D-01
- 8 -0.288741D+01 0.100D+00 -0.738D-01
- 9 0.431661D+00 0.100D+00 -0.958D-01
- 10 -0.261347D+01 0.100D+00 0.531D-02
- 11 -0.206718D+01 0.100D+00 -0.402D-01
- 12 -0.286729D+01 0.100D+00 0.538D-01
- 13 -0.115373D+01 0.100D+00 -0.402D-01
- 14 -0.276301D+00 0.100D+00 0.547D-01
- 15 0.151711D+01 0.100D+00 0.164D+00
- 16 -0.212689D+01 0.100D+00 -0.552D-03
- 17 -0.293842D+01 0.100D+00 0.128D+00
- 18 -0.150656D+01 0.100D+00 0.474D-01
- 19 -0.207217D+00 0.100D+00 0.593D-01
- 20 -0.280973D+01 0.100D+00 0.726D-01
- 21 -0.284790D+01 0.100D+00 0.304D-01
- 22 -0.289450D+01 0.100D+00 0.121D+00
- 23 -0.229119D+01 0.100D+00 0.526D-02
- 24 -0.179541D+01 0.100D+00 0.105D-01
- 25 0.835833D+00 0.100D+00 0.161D+00
- 26 0.733966D+00 0.100D+00 0.102D+00
- 27 0.894710D+00 0.100D+00 -0.410D-01
- 28 0.823405D+00 0.100D+00 0.283D-02
- 29 0.710657D+00 0.100D+00 0.101D+00
- 30 0.744071D+00 0.100D+00 0.843D-01
- 31 0.763443D+00 0.100D+00 -0.799D-02
- 32 0.773255D+00 0.100D+00 -0.397D-01
- 33 0.737261D+00 0.100D+00 0.465D-01
- 34 0.771979D+00 0.100D+00 0.143D+00
- 35 0.760042D+00 0.100D+00 -0.761D-02
- 36 0.987342D+00 0.100D+00 -0.658D-01
- 37 0.849616D+00 0.100D+00 0.982D-01
- 38 0.167822D+01 0.100D+00 0.105D+00
- 39 0.858532D+00 0.100D+00 -0.231D-01
- 40 0.195518D+01 0.100D+00 0.716D-02
- 41 -0.528198D+00 0.100D+00 0.245D+00
- 42 -0.973434D+00 0.100D+00 0.103D+00
- 43 0.208776D+00 0.100D+00 0.205D-01
- 44 -0.221534D+01 0.100D+00 -0.406D-01
- 45 -0.827568D+00 0.100D+00 0.202D+00
- 46 -0.648954D+00 0.100D+00 0.907D-01
- 47 -0.310657D+01 0.100D+00 -0.776D-01
- 48 -0.307374D+01 0.100D+00 0.175D-01
- 49 -0.293246D+01 0.100D+00 0.182D-01
- 50 -0.289183D+01 0.100D+00 0.128D+00
- 51 -0.299835D+01 0.100D+00 0.116D+00
- 52 0.177605D+01 0.100D+00 0.117D+00
- 53 -0.240482D+00 0.100D+00 0.273D-01
- 54 -0.131086D+01 0.100D+00 -0.149D+00
- 55 -0.308496D+01 0.100D+00 -0.169D+00
- 56 -0.286848D+01 0.100D+00 -0.982D-01
- 57 -0.300668D+01 0.100D+00 -0.147D+00
- 58 -0.307239D+01 0.100D+00 -0.153D-02
- 59 -0.277977D+01 0.100D+00 -0.121D-01
- 60 -0.191584D+01 0.100D+00 -0.788D-03
- 61 0.159819D+01 0.100D+00 -0.245D-01
- 62 0.217172D+01 0.100D+00 -0.140D-02
- 63 0.204030D+01 0.100D+00 0.772D-01
- 64 0.226397D+01 0.100D+00 -0.338D-01
- 65 0.224026D+01 0.100D+00 0.268D-01
- 66 0.226605D+01 0.100D+00 -0.320D-01
- 67 0.222066D+01 0.100D+00 0.500D-01
- 68 0.220959D+01 0.100D+00 0.393D-01
- 69 0.163068D+01 0.100D+00 -0.873D-01
- 70 0.201522D+01 0.100D+00 -0.132D+00
- 71 0.216256D+01 0.100D+00 0.416D-01
- 72 0.217611D+01 0.100D+00 -0.953D-01
- 73 0.178185D+01 0.100D+00 0.727D-02
- 74 0.163235D+01 0.100D+00 0.794D-01
- 75 0.163180D+01 0.100D+00 0.906D-01
- 76 0.219499D+01 0.100D+00 0.670D-01
- 77 0.216638D+01 0.100D+00 0.137D+00
- 78 0.228039D+01 0.100D+00 -0.161D-01
- 79 0.220837D+01 0.100D+00 0.169D+00
- 80 0.205290D+01 0.100D+00 0.108D+00
- 81 0.237789D+01 0.100D+00 -0.117D-01
- 82 0.195521D+01 0.100D+00 0.365D-01
- 83 0.232125D+01 0.100D+00 -0.387D-01
- 84 0.207561D+01 0.100D+00 0.158D+00
- 85 0.158588D+01 0.100D+00 -0.132D-01
- 86 0.158841D+01 0.100D+00 -0.112D+00
- 87 0.156623D+01 0.100D+00 -0.533D-01
- 88 0.157302D+01 0.100D+00 -0.828D-01
- 89 0.157121D+01 0.100D+00 -0.133D+00
- 90 0.159675D+01 0.100D+00 -0.106D+00
- 91 0.157894D+01 0.100D+00 -0.129D+00
- 92 0.157006D+01 0.100D+00 -0.236D-01
- 93 0.157180D+01 0.100D+00 -0.148D+00
- 94 0.157636D+01 0.100D+00 0.457D-01
- 95 0.159185D+01 0.100D+00 -0.223D-01
- 96 0.158165D+01 0.100D+00 -0.127D+00
- 97 0.158398D+01 0.100D+00 -0.318D-01
- 98 0.159530D+01 0.100D+00 0.253D-01
- 99 0.159295D+01 0.100D+00 -0.213D+00
- 100 0.164632D+01 0.100D+00 -0.211D+00
- 101 0.159054D+01 0.100D+00 0.445D-01
- 102 0.157447D+01 0.100D+00 0.125D+00
- 103 0.162094D+01 0.100D+00 0.211D+00
- 104 0.221230D+01 0.100D+00 0.195D+00
- 105 0.160679D+01 0.100D+00 -0.119D+00
- 106 0.206236D+01 0.100D+00 -0.867D-01
- 107 0.214712D+01 0.100D+00 0.481D-01
- 108 0.222133D+01 0.100D+00 -0.468D-01
- 109 0.221248D+01 0.100D+00 0.133D+00
- 110 0.227884D+01 0.100D+00 -0.789D-01
- 111 0.210860D+01 0.100D+00 0.957D-01
- 112 0.165238D+01 0.100D+00 -0.184D-01
- 113 0.157860D+01 0.100D+00 -0.115D+00
- 114 0.158189D+01 0.100D+00 -0.102D+00
- 115 0.177193D+01 0.100D+00 -0.214D-01
- 116 0.222538D+01 0.100D+00 -0.233D-01
- 117 0.233047D+01 0.100D+00 -0.498D-01
- 118 0.214708D+01 0.100D+00 0.348D-01
- 119 0.199945D+01 0.100D+00 -0.454D-01
- 120 0.223106D+01 0.100D+00 -0.130D-01
- 121 0.206737D+01 0.100D+00 0.265D-02
- 122 0.237369D+01 0.100D+00 0.122D-04
- 123 0.232350D+01 0.100D+00 -0.139D-03
- 124 0.182459D+01 0.100D+00 0.477D-02
- 125 0.248971D+01 0.100D+00 0.448D-02
- 126 0.252923D+01 0.100D+00 0.322D-03
- 127 0.286361D+01 0.100D+00 -0.845D-02
- 128 0.283298D+01 0.100D+00 -0.879D-02
- 129 0.260179D+01 0.100D+00 -0.313D-01
- 130 0.252980D+01 0.100D+00 0.142D-02
- 131 0.289267D+01 0.100D+00 0.507D-02
- 132 0.300950D+01 0.100D+00 0.247D-03
- 133 0.291606D+01 0.100D+00 0.150D-02
- 134 0.286353D+01 0.100D+00 0.106D-02
- 135 0.185300D+01 0.100D+00 0.418D-02
- 136 0.255085D+01 0.100D+00 0.177D-02
- 137 0.286970D+01 0.100D+00 -0.999D-02
- 138 0.270151D+01 0.100D+00 0.847D-02
- 139 0.202223D+01 0.100D+00 0.165D-01
- 140 0.289000D+01 0.100D+00 -0.154D-02
- 141 0.231821D+01 0.100D+00 -0.520D-03
- 142 0.244098D+01 0.100D+00 -0.217D-01
- 143 0.301359D+01 0.100D+00 0.109D-01
- 144 0.226243D+01 0.100D+00 -0.358D-02
- 145 0.252581D+01 0.100D+00 0.120D-02
- 146 0.246226D+01 0.100D+00 -0.614D-03
- 147 0.216331D+01 0.100D+00 0.152D-02
- 148 0.229432D+01 0.100D+00 -0.848D-04
- 149 0.243421D+01 0.100D+00 -0.382D-03
- 150 0.225206D+01 0.100D+00 -0.142D-02
- 151 0.283667D+01 0.100D+00 0.124D-01
- 152 0.231850D+01 0.100D+00 -0.911D-04
- 153 0.222634D+01 0.100D+00 0.765D-04
- 154 0.244266D+01 0.100D+00 -0.137D-01
- 155 0.237971D+01 0.100D+00 0.140D-01
- 156 0.232588D+01 0.100D+00 0.272D-02
- 157 0.206419D+01 0.100D+00 0.497D-01
- 158 0.220372D+01 0.100D+00 0.109D-02
- 159 0.234585D+01 0.100D+00 -0.120D-03
- 160 0.275393D+01 0.100D+00 0.224D-03
- 161 0.272459D+01 0.100D+00 -0.765D-04
- 162 0.294914D+01 0.100D+00 -0.200D-01
- 163 0.232306D+01 0.100D+00 0.100D-02
- 164 0.160742D+01 0.100D+00 0.467D-02
- 165 0.257111D+01 0.100D+00 -0.506D-01
- 166 0.307935D+01 0.100D+00 -0.533D-01
- 167 0.260230D+01 0.100D+00 0.147D-01
- 168 0.255142D+01 0.100D+00 -0.344D-02
- 169 0.254328D+01 0.100D+00 0.505D-05
- 170 0.226364D+01 0.100D+00 -0.102D-03
- 171 0.242144D+01 0.100D+00 -0.105D-01
- 172 0.265952D+01 0.100D+00 0.452D-02
- 173 0.282694D+01 0.100D+00 -0.126D-02
- 174 0.292289D+01 0.100D+00 -0.302D-01
- 175 0.277642D+01 0.100D+00 0.106D-03
- 176 0.288043D+01 0.100D+00 -0.104D-01
- 177 0.238326D+01 0.100D+00 0.556D-02
- 178 0.245504D+01 0.100D+00 -0.442D-02
- 179 -0.130592D+01 0.100D+00 0.108D-03
- 180 -0.160070D+01 0.100D+00 0.182D-02
- 181 -0.128735D+01 0.100D+00 0.141D-01
- 182 -0.180402D+01 0.100D+00 0.508D-03
- 183 -0.128873D+01 0.100D+00 -0.721D-03
- 184 -0.281663D+00 0.100D+00 -0.598D-02
- 185 -0.274294D+01 0.100D+00 0.135D-02
- 186 0.335270D+00 0.100D+00 -0.406D-01
- 187 -0.134239D+01 0.100D+00 0.592D-03
- 188 -0.203147D+01 0.100D+00 0.725D-03
- 189 -0.116734D+01 0.100D+00 -0.223D-03
- 190 -0.239769D+01 0.100D+00 -0.761D-02
- 191 -0.492317D+00 0.100D+00 0.359D-03
- 192 0.104430D+01 0.100D+00 0.376D-02
- 193 -0.151572D+01 0.100D+00 -0.406D-03
- 194 0.306277D+01 0.100D+00 -0.645D-03
- 195 -0.161269D+01 0.100D+00 0.531D-02
- 196 0.337900D+00 0.100D+00 -0.810D-02
- 197 -0.464068D+00 0.100D+00 -0.907D-03
- 198 -0.119003D+01 0.100D+00 -0.670D-03
- 199 -0.251719D+01 0.100D+00 0.899D-02
- 200 -0.173265D+01 0.100D+00 0.156D-01
- 201 -0.135936D+01 0.100D+00 0.180D-02
- 202 -0.141273D+01 0.100D+00 0.885D-03
- 203 -0.239579D+01 0.100D+00 -0.296D-02
- 204 -0.130632D+01 0.100D+00 0.161D-02
- 205 -0.892999D+00 0.100D+00 0.207D-03
- 206 -0.187155D+01 0.100D+00 -0.586D-03
- 207 -0.132546D+01 0.100D+00 0.302D-02
- 208 -0.825237D+00 0.100D+00 -0.374D-03
- 209 -0.872194D+00 0.100D+00 0.569D-03
- 210 -0.131440D+01 0.100D+00 0.960D-04
- 211 -0.197055D+01 0.100D+00 -0.664D-02
- 212 0.215205D+01 0.100D+00 -0.939D-03
- 213 -0.156857D+01 0.100D+00 0.540D-03
- 214 -0.152110D+01 0.100D+00 0.375D-02
- 215 -0.129572D+01 0.100D+00 -0.243D-02
- 216 -0.266686D+01 0.100D+00 -0.373D-04
- 217 0.359583D-01 0.100D+00 -0.333D-03
- 218 -0.765342D+00 0.100D+00 0.445D-04
- 219 -0.550630D+00 0.100D+00 0.252D-02
- 220 -0.755418D-01 0.100D+00 -0.841D-03
- 221 -0.156552D+01 0.100D+00 -0.278D-01
- 222 -0.194303D+01 0.100D+00 -0.331D-01
- 223 -0.876608D+00 0.100D+00 -0.608D-03
- 224 -0.309787D+01 0.100D+00 -0.451D-01
- 225 0.599841D+00 0.100D+00 0.219D-02
- 226 -0.200678D+01 0.100D+00 0.189D-03
- 227 -0.131352D+01 0.100D+00 -0.325D-03
- 228 -0.126750D+01 0.100D+00 0.108D-02
- 229 -0.236307D+01 0.100D+00 -0.150D-01
- 230 0.371724D-01 0.100D+00 0.193D-02
- 231 -0.309706D+01 0.100D+00 -0.379D-02
- 232 0.266539D-02 0.100D+00 0.112D-01
- 233 0.947273D+00 0.100D+00 0.500D-02
- 234 -0.265572D+01 0.100D+00 -0.193D-02
- 235 -0.265500D+01 0.100D+00 -0.232D-02
+EDFAD= 2.082194-317 (DFA distance energy)
+EDFAT= 8.792295E-01 (DFA torsion energy)
+EDFAN= -4.763978E-01 (DFA NCa energy)
+EDFAB= 6.953155-310 (DFA Beta energy)
+ETOT= -7.474335E+02 (total)
Virtual-chain energies:
-EVDW= 9.872183E+13 WEIGHT= 1.000000D+00 (SC-SC)
-EVDW2= 5.976627E+05 WEIGHT= 2.736840D+00 (SC-p)
-EES= -6.338222E+03 WEIGHT= 6.833000D-02 (p-p)
-EVDWPP= 6.261113E+07 WEIGHT= 6.833000D-02 (p-p VDW)
+EVDW= -3.388994E+02 WEIGHT= 1.000000D+00 (SC-SC)
+EVDW2= 3.326892E+02 WEIGHT= 2.736840D+00 (SC-p)
+EES= -5.620000E+02 WEIGHT= 6.833000D-02 (p-p)
+EVDWPP= 4.019995E+02 WEIGHT= 6.833000D-02 (p-p VDW)
ESTR= 1.602682E-26 WEIGHT= 1.000000D+00 (stretching)
-EBE= -9.819108E+01 WEIGHT= 4.155260D+00 (bending)
-ESC= 1.192753E+02 WEIGHT= 1.676100D-01 (SC local)
-ETORS= 4.939912E+01 WEIGHT= 2.995460D+00 (torsional)
-ETORSD= -3.862015E+00 WEIGHT= 2.897200D+00 (double torsional)
+EBE= -9.901594E+01 WEIGHT= 4.155260D+00 (bending)
+ESC= 1.194280E+02 WEIGHT= 1.676100D-01 (SC local)
+ETORS= 4.913784E+01 WEIGHT= 2.995460D+00 (torsional)
+ETORSD= -2.099320E+00 WEIGHT= 2.897200D+00 (double torsional)
EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -1.212813E+03 WEIGHT= 1.989890D+00 (multi-body)
+ECORR4= -4.299622E+02 WEIGHT= 1.989890D+00 (multi-body)
ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
-EELLO= -2.131970E+02 WEIGHT= 1.600720D+00 (electrostatic-local)
-ETURN3= 7.289407E+01 WEIGHT= 2.363510D+00 (turns, 3rd order)
-ETURN4= 4.140027E+00 WEIGHT= 1.340510D+00 (turns, 4th order)
+EELLO= -2.309456E+02 WEIGHT= 1.600720D+00 (electrostatic-local)
+ETURN3= 7.158283E+01 WEIGHT= 2.363510D+00 (turns, 3rd order)
+ETURN4= -1.295701E+00 WEIGHT= 1.340510D+00 (turns, 4th order)
ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
EDIHC= 0.000000E+00 (dihedral angle constraints)
-ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
+ESS= -0.000000E+00 (disulfide-bridge intrinsic energy)
UCONST= 0.000000E+00 (Constraint energy)
-EDFAD= 6.953188-310 (DFA distance energy)
-EDFAT= 1.976263-323 (DFA torsion energy)
-EDFAN= 8.487983-314 (DFA NCa energy)
-EDFAB= 6.953144-310 (DFA Beta energy)
-ETOT= 9.872183E+13 (total)
+EDFAD= 6.914443-310 (DFA distance energy)
+EDFAT= 6.914443-310 (DFA torsion energy)
+EDFAN= 6.953155-310 (DFA NCa energy)
+EDFAB= 0.000000E+00 (DFA Beta energy)
+ETOT= -7.474336E+02 (total)
Geometry of the virtual chain.
Res d Theta Gamma Dsc Alpha Beta
D 1 0.000 0.000 0.000 0.000 0.000 0.000
-MET 2 3.800 0.000 0.000 2.142 136.002 -74.824
-THR 3 3.800 91.569 0.000 1.393 133.127 -91.713
-PRO 4 3.800 124.430 60.803 1.345 104.541 -73.760
-ALA 5 3.800 116.901 -77.159 0.743 142.650 -103.363
-VAL 6 3.800 129.716 -131.530 1.410 144.914 -73.839
-THR 7 3.800 128.357 -114.925 1.393 164.073 -16.138
-THR 8 3.800 129.835 -160.763 1.393 162.318 -157.159
-TYR 9 3.800 127.235 -135.724 2.484 149.072 19.210
-LYS 10 3.800 126.600 -161.356 2.541 144.947 -76.913
-LEU 11 3.800 93.431 -165.436 1.939 165.738 -116.395
-VAL 12 3.800 115.463 24.732 1.410 172.432 -66.884
-ILE 13 3.800 123.905 -149.741 1.776 167.078 -137.378
-ASN 14 3.800 124.682 -118.441 1.684 164.068 -28.208
-GLY 15 3.800 102.092 -164.284 0.000 180.000 180.000
-LYS 16 3.800 93.527 -66.104 2.541 106.169 59.834
-THR 17 3.800 93.495 -15.831 1.393 146.153 -86.844
-LEU 18 3.800 125.763 86.924 1.939 164.422 175.484
-LYS 19 3.800 124.124 -121.862 2.541 154.785 -92.401
-GLY 20 3.800 130.657 -168.359 0.000 180.000 180.000
-GLU 21 3.800 126.530 -86.320 2.254 115.865 19.360
-THR 22 3.800 117.622 -11.873 1.393 165.585 -26.589
-THR 23 3.800 136.243 -160.986 1.393 132.824 -68.184
-THR 24 3.800 112.025 -163.173 1.393 139.858 -144.224
-LYS 25 3.800 132.998 -165.843 2.541 172.666 -99.274
-ALA 26 3.800 118.924 -131.275 0.743 129.627 -77.885
-VAL 27 3.800 90.864 -102.869 1.410 144.718 -80.944
-ASP 28 3.800 91.009 47.890 1.709 141.077 -137.269
-ALA 29 3.800 89.738 42.053 0.743 123.948 -74.846
-GLU 30 3.800 90.128 51.263 2.254 131.455 -51.165
-THR 31 3.800 90.024 -37.285 1.393 139.470 -107.232
-ALA 32 3.800 91.487 40.718 0.743 129.033 -75.943
-GLU 33 3.800 90.467 42.632 2.254 162.529 -47.283
-LYS 34 3.800 89.958 43.742 2.541 132.840 -49.973
-ALA 35 3.800 90.057 44.304 0.743 127.560 -75.309
-PHE 36 3.800 90.319 42.242 2.299 139.954 -112.904
-LYS 37 3.800 91.206 44.231 2.541 136.348 123.303
-GLN 38 3.800 90.622 43.547 2.240 133.263 -89.872
-TYR 39 3.800 90.755 56.571 2.484 118.269 -87.153
-ALA 40 3.800 91.404 48.679 0.743 126.264 -74.239
-ASN 41 3.800 91.269 96.155 1.684 134.408 -152.800
-ASP 42 3.800 94.327 49.190 1.709 157.788 2.060
-ASN 43 3.800 91.131 112.023 1.684 156.108 -43.851
-GLY 44 3.800 90.211 -30.263 0.000 180.000 180.000
-VAL 45 3.800 92.873 -55.774 1.410 168.973 -31.549
-ASP 46 3.800 126.755 11.962 1.709 133.101 -4.328
-GLY 47 3.800 92.062 -126.930 0.000 180.000 180.000
-VAL 48 3.800 118.165 -47.416 1.410 92.098 -89.698
-TRP 49 3.800 123.021 -37.182 2.605 147.314 -111.327
-THR 50 3.800 127.273 -177.994 1.393 176.434 -50.226
-TYR 51 3.800 126.765 -176.112 2.484 149.101 -177.495
-ASP 52 3.800 130.568 -168.018 1.709 146.186 34.368
-ASP 53 3.800 120.814 -165.690 1.709 145.719 -114.980
-ALA 54 3.800 94.674 -171.793 0.743 129.697 -75.259
-THR 55 3.800 90.447 101.760 1.393 138.738 -72.622
-LYS 56 3.800 90.636 -13.779 2.541 152.379 -135.394
-THR 57 3.800 101.524 -75.106 1.393 161.972 2.130
-PHE 58 3.800 127.505 -176.755 2.299 167.470 -177.449
-THR 59 3.800 133.526 -164.352 1.393 159.077 0.153
-VAL 60 3.800 123.019 -172.270 1.410 165.036 54.275
-THR 61 3.800 114.560 -176.035 1.393 136.551 -152.162
-GLU 62 3.800 127.830 -159.269 2.254 140.663 -152.120
-D 63 3.800 118.452 -109.769 0.000 180.000 180.000
+MET 2 3.800 0.000 0.000 2.142 135.995 -74.803
+THR 3 3.800 91.570 0.000 1.393 133.107 -91.425
+PRO 4 3.800 124.509 61.168 1.345 104.717 -73.293
+ALA 5 3.800 116.919 -82.902 0.743 143.122 -103.303
+VAL 6 3.800 129.536 -131.281 1.410 144.607 -73.964
+THR 7 3.800 128.271 -117.240 1.393 164.171 -16.446
+THR 8 3.800 129.862 -160.556 1.393 162.317 -157.185
+TYR 9 3.800 127.238 -135.786 2.484 149.084 19.196
+LYS 10 3.800 126.593 -161.342 2.541 144.945 -76.913
+LEU 11 3.800 93.429 -165.431 1.939 165.739 -116.415
+VAL 12 3.800 115.468 24.739 1.410 172.427 -66.888
+ILE 13 3.800 123.911 -149.744 1.776 167.056 -137.363
+ASN 14 3.800 124.684 -118.425 1.684 164.066 -28.211
+GLY 15 3.800 102.088 -164.284 0.000 180.000 180.000
+LYS 16 3.800 93.523 -66.103 2.541 106.167 59.831
+THR 17 3.800 93.497 -15.835 1.393 146.152 -86.841
+LEU 18 3.800 125.759 86.925 1.939 164.419 175.468
+LYS 19 3.800 124.123 -121.845 2.541 154.765 -92.368
+GLY 20 3.800 130.655 -168.362 0.000 180.000 180.000
+GLU 21 3.800 126.527 -86.314 2.254 115.869 19.359
+THR 22 3.800 117.622 -11.870 1.393 165.595 -26.608
+THR 23 3.800 136.236 -160.990 1.393 132.821 -68.171
+THR 24 3.800 112.054 -163.159 1.393 139.861 -144.300
+LYS 25 3.800 132.987 -165.823 2.541 173.093 -97.703
+ALA 26 3.800 119.049 -131.455 0.743 129.667 -77.865
+VAL 27 3.800 90.885 -102.608 1.410 144.716 -80.934
+ASP 28 3.800 91.031 47.818 1.709 141.040 -137.489
+ALA 29 3.800 89.738 42.142 0.743 123.908 -74.808
+GLU 30 3.800 90.134 51.254 2.254 131.458 -51.165
+THR 31 3.800 90.043 47.127 1.393 139.484 -107.288
+ALA 32 3.800 91.507 40.699 0.743 129.052 -75.959
+GLU 33 3.800 90.475 42.621 2.254 162.680 -47.513
+LYS 34 3.800 89.964 43.714 2.541 132.827 -49.918
+ALA 35 3.800 90.066 44.295 0.743 127.557 -75.305
+PHE 36 3.800 90.317 42.242 2.299 139.956 -112.903
+LYS 37 3.800 91.211 44.211 2.541 136.316 123.306
+GLN 38 3.800 90.628 43.540 2.240 133.246 -89.875
+TYR 39 3.800 90.757 56.558 2.484 118.273 -87.176
+ALA 40 3.800 91.409 48.664 0.743 126.253 -74.229
+ASN 41 3.800 91.271 96.161 1.684 134.412 -152.798
+ASP 42 3.800 94.328 49.170 1.709 157.787 2.061
+ASN 43 3.800 91.133 112.020 1.684 156.109 -43.847
+GLY 44 3.800 90.208 -30.271 0.000 180.000 180.000
+VAL 45 3.800 92.874 -55.775 1.410 168.957 -31.699
+ASP 46 3.800 126.748 11.971 1.709 133.092 -4.319
+GLY 47 3.800 92.066 -126.911 0.000 180.000 180.000
+VAL 48 3.800 118.178 -47.430 1.410 92.095 -89.686
+TRP 49 3.800 123.025 -37.160 2.605 147.313 -111.337
+THR 50 3.800 127.275 -177.988 1.393 176.436 -50.417
+TYR 51 3.800 126.759 -176.098 2.484 149.114 -177.506
+ASP 52 3.800 130.575 -168.013 1.709 146.192 34.365
+ASP 53 3.800 120.800 -165.691 1.709 145.715 -114.964
+ALA 54 3.800 94.675 -171.784 0.743 129.697 -75.260
+THR 55 3.800 90.448 101.759 1.393 138.737 -72.620
+LYS 56 3.800 90.634 -13.776 2.541 152.432 -135.317
+THR 57 3.800 101.511 -75.104 1.393 161.989 2.152
+PHE 58 3.800 127.484 -176.742 2.299 167.434 -177.480
+THR 59 3.800 133.536 -164.344 1.393 159.072 0.203
+VAL 60 3.800 123.020 -172.263 1.410 165.049 54.354
+THR 61 3.800 114.569 -176.031 1.393 136.551 -152.160
+GLU 62 3.800 127.835 -159.263 2.254 140.673 -152.170
+D 63 3.800 118.450 -109.757 0.000 180.000 180.000
SUMSL return code: 4
-# of energy evaluations: 572
+# of energy evaluations: 188
# of energy evaluations/sec: 0.000
CG processor 0 is finishing work.
- Total wall clock time 3.48828125000000 sec
+ Total wall clock time 0.93581199645996094 sec