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+ -76.0876
--- /dev/null
+1aoy
+SEED=-3059743 MULTCONF RESCALE_MODE=0 OVERLAP NOSEARCHSC PDBREF
+WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873 &
+WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000 &
+WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000 &
+WVDWPP=0.11371 WHPB=1.00000 WSCCOR=0.00000 &
+CUTOFF=7.00000 WCORR4=0.00000
+native.pdb
+67
+ D GLN GLU GLU LEU VAL LYS ALA PHE LYS ALA LEU LEU LYS GLU GLU LYS PHE SER SER
+ GLN GLY GLU ILE VAL ALA ALA LEU GLN GLU GLN GLY PHE ASP ASN ILE ASN GLN SER LYS
+ VAL SER ARG MET LEU THR LYS PHE GLY ALA VAL ARG THR ARG ASN ALA LYS MET GLU MET
+ VAL TYR CYS LEU PRO ALA D
+0
+0
+1aoy_csa_GB000.int
--- /dev/null
+--------------------------------------------------------------------------------
+ FILE ASSIGNMENT
+--------------------------------------------------------------------------------
+ Input file : 1aoy_eval.inp
+ Output file : 1aoy_eval.out_GB
+
+ Sidechain potential file :
+ /users/czarek/UNRES/GIT/unres/PARAM/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-
+ 10-8k
+ SCp potential file : /users/czarek/UNRES/GIT/unres/PARAM/scp.parm
+ Electrostatic potential file :
+ /users/czarek/UNRES/GIT/unres/PARAM/electr_631Gdp.parm
+ Cumulant coefficient file :
+ /users/czarek/UNRES/GIT/unres/PARAM/fourier_opt.parm.1igd_hc_iter3_3
+ Torsional parameter file :
+ /users/czarek/UNRES/GIT/unres/PARAM/torsion_631Gdp.parm
+ Double torsional parameter file :
+ /users/czarek/UNRES/GIT/unres/PARAM/torsion_double_631Gdp.parm
+ SCCOR parameter file : /users/czarek/UNRES/GIT/unres/PARAM/sccor_pdb_shelly.dat
+ Bond & inertia constant file : /users/czarek/UNRES/GIT/unres/PARAM/bond.parm
+ Bending parameter file :
+ /users/czarek/UNRES/GIT/unres/PARAM/thetaml.5parm
+ Rotamer parameter file :
+ /users/czarek/UNRES/GIT/unres/PARAM/scgauss.parm
+ Threading database :
+ /users/czarek/UNRES/GIT/unres/PARAM/patterns.cart
+--------------------------------------------------------------------------------
+ ### LAST MODIFIED 03/28/12 23:29 by czarek
+ ++++ Compile info ++++
+ Version 3.1 build 27
+ compiled Fri Oct 5 13:10:24 2012
+ compiled by czarek@piasek3
+ OS name: Linux
+ OS release: 2.6.32-42-generic
+ OS version: #96-Ubuntu SMP Wed Aug 15 19:37:37 UTC 2012
+ flags:
+ FC = ifort
+ FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include
+ FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)...
+ FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include
+ FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report ...
+ CC = cc
+ CFLAGS = -DLINUX -DPGI -c
+ OPT = -O3 -ip -w
+ LIBS = -Lxdrf -lxdrf
+ ARCH = LINUX
+ PP = /lib/cpp -P
+ object = unres.o arcos.o cartprint.o chainbuild...
+ GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES ...
+ GAB: BIN = ../../../bin/unres/MD/unres_ifort_si...
+ E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNR...
+ E0LL2Y: BIN = ../../../bin/unres/MD/unres_ifort...
+ ++++ End of compile info ++++
+
+Potential is GB , exponents are 6 12
+
+Disulfide bridge parameters:
+S-S bridge energy: -5.50
+d0cm: 3.78 akcm: 15.10
+akth: 11.00 akct: 12.00
+v1ss: -1.08 v2ss: 7.61 v3ss: 13.70
+ ran_num 0.930227314089531
+RMSDBC = 3.0
+RMSDBC1 = 0.5
+RMSDBC1MAX = 1.5
+DRMS = 0.1
+RMSDBCM = 3.0
+Time limit (min): 960.0
+ RESCALE_MODE 0
+Library routine used to diagonalize matrices.
+
+Energy-term weights (unscaled):
+
+WSCC= 1.352790 (SC-SC)
+WSCP= 1.593040 (SC-p)
+WELEC= 0.715340 (p-p electr)
+WVDWPP= 0.113710 (p-p VDW)
+WBOND= 1.000000 (stretching)
+WANG= 1.138730 (bending)
+WSCLOC= 0.162580 (SC local)
+WTOR= 1.985990 (torsional)
+WTORD= 1.570690 (double torsional)
+WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
+WEL_LOC= 0.160360 (multi-body 3-rd order)
+WCORR4= 0.428870 (multi-body 4th order)
+WCORR5= 0.000000 (multi-body 5th order)
+WCORR6= 0.000000 (multi-body 6th order)
+WSCCOR= 0.000000 (back-scloc correlation)
+WTURN3= 1.687220 (turns, 3rd order)
+WTURN4= 0.662300 (turns, 4th order)
+WTURN6= 0.000000 (turns, 6th order)
+
+Hydrogen-bonding correlation between contact pairs of peptide groups
+
+Scaling factor of 1,4 SC-p interactions: 0.400
+General scaling factor of SC-p interactions: 1.000
+
+Energy-term weights (scaled):
+
+WSCC= 1.352790 (SC-SC)
+WSCP= 1.593040 (SC-p)
+WELEC= 0.715340 (p-p electr)
+WVDWPP= 0.113710 (p-p VDW)
+WBOND= 1.000000 (stretching)
+WANG= 1.138730 (bending)
+WSCLOC= 0.162580 (SC local)
+WTOR= 1.985990 (torsional)
+WTORD= 1.570690 (double torsional)
+WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
+WEL_LOC= 0.160360 (multi-body 3-rd order)
+WCORR4= 0.428870 (multi-body 4th order)
+WCORR5= 0.000000 (multi-body 5th order)
+WCORR6= 0.000000 (multi-body 6th order)
+WSCCOR= 0.000000 (back-scloc correlatkion)
+WTURN3= 1.687220 (turns, 3rd order)
+WTURN4= 0.662300 (turns, 4th order)
+WTURN6= 0.000000 (turns, 6th order)
+ Reference temperature for weights calculation: 300.000000000000
+ 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 SS_DEPTH -7.39571661678271
+ HT 0.000000000000000E+000
+PDB data will be read from file native.pdb
+ Nres: 66
+Backbone and SC coordinates as read from the PDB
+ 1 21 D -16.309 1.688 -2.582 -16.309 1.688 -2.582
+ 2 13 GLN -14.237 -0.233 0.024 -13.329 -2.478 -1.370
+ 3 15 GLU -13.142 3.240 1.229 -15.062 5.248 0.948
+ 4 15 GLU -11.070 1.319 3.835 -11.736 1.182 6.069
+ 5 5 LEU -8.746 -0.695 1.565 -8.382 -2.246 0.216
+ 6 6 VAL -7.565 2.726 0.297 -8.204 3.623 -0.690
+ 7 19 LYS -6.781 4.350 3.703 -8.097 3.632 6.171
+ 8 9 ALA -5.100 1.133 4.800 -5.457 0.459 4.842
+ 9 3 PHE -3.074 0.840 1.534 -2.216 0.062 -1.209
+ 10 19 LYS -1.718 4.432 1.598 -2.926 6.261 0.150
+ 11 9 ALA -1.008 4.156 5.359 -1.530 4.006 5.894
+ 12 5 LEU 0.932 0.838 5.078 -0.091 -0.942 5.176
+ 13 5 LEU 3.201 2.333 2.390 2.359 2.035 0.462
+ 14 19 LYS 3.722 5.651 4.228 2.011 8.138 3.572
+ 15 15 GLU 4.889 3.695 7.339 3.014 2.255 8.839
+ 16 15 GLU 7.952 2.536 5.280 9.227 5.009 4.955
+ 17 19 LYS 8.107 -1.170 6.208 6.887 -3.146 8.081
+ 18 3 PHE 6.988 -3.256 3.193 4.409 -3.311 4.506
+ 19 12 SER 9.713 -4.027 0.642 10.555 -4.936 0.987
+ 20 12 SER 7.481 -5.760 -1.956 7.823 -6.965 -1.668
+ 21 13 GLN 3.881 -6.254 -3.192 3.908 -6.241 -6.014
+ 22 10 GLY 3.381 -9.715 -1.630 3.381 -9.715 -1.630
+ 23 15 GLU 4.541 -8.211 1.698 7.003 -7.296 2.662
+ 24 4 ILE 1.687 -5.642 1.826 1.369 -3.998 0.782
+ 25 6 VAL -0.672 -8.266 0.268 -0.625 -9.096 -0.962
+ 26 9 ALA -0.311 -10.449 3.388 0.314 -10.853 3.556
+ 27 9 ALA -0.285 -7.406 5.737 0.146 -6.785 5.638
+ 28 5 LEU -3.787 -6.236 4.693 -3.728 -4.706 3.209
+ 29 13 GLN -5.111 -9.810 5.218 -4.750 -11.659 3.241
+ 30 15 GLU -4.063 -9.457 8.886 -1.800 -10.677 9.444
+ 31 13 GLN -5.556 -5.922 9.050 -4.273 -3.666 8.295
+ 32 10 GLY -9.043 -7.028 7.983 -9.043 -7.028 7.983
+ 33 3 PHE -9.236 -7.443 4.186 -8.648 -4.530 4.349
+ 34 16 ASP -10.085 -10.878 2.746 -10.576 -11.938 4.336
+ 35 14 ASN -10.366 -9.355 -0.749 -11.669 -8.620 -2.061
+ 36 4 ILE -6.666 -8.815 -1.521 -5.735 -7.527 -0.740
+ 37 14 ASN -4.112 -10.531 -3.790 -5.331 -10.719 -5.404
+ 38 13 GLN -0.839 -9.851 -5.697 1.438 -11.095 -6.768
+ 39 12 SER -2.831 -8.353 -8.619 -3.400 -8.824 -9.661
+ 40 19 LYS -4.847 -6.064 -6.268 -7.573 -6.010 -5.771
+ 41 6 VAL -1.629 -4.811 -4.621 -0.876 -5.364 -3.479
+ 42 12 SER 0.308 -4.380 -7.908 0.239 -5.402 -8.672
+ 43 18 ARG -2.731 -2.580 -9.403 -6.011 -4.224 -10.572
+ 44 2 MET -3.067 -0.279 -6.357 -4.807 -0.653 -4.435
+ 45 5 LEU 0.702 0.517 -6.486 2.219 -0.659 -5.555
+ 46 11 THR 0.427 1.623 -10.137 0.605 0.736 -11.300
+ 47 19 LYS -3.011 3.276 -9.570 -5.552 3.837 -8.502
+ 48 3 PHE -2.009 5.280 -6.459 -3.886 4.123 -4.435
+ 49 10 GLY 1.542 5.816 -7.773 1.542 5.816 -7.773
+ 50 9 ALA 3.792 4.575 -4.952 3.646 3.966 -4.515
+ 51 6 VAL 7.622 4.751 -5.047 7.847 6.219 -5.021
+ 52 18 ARG 10.428 2.424 -3.849 11.262 -0.883 -4.920
+ 53 11 THR 12.904 4.377 -1.669 12.091 5.585 -1.446
+ 54 18 ARG 15.633 3.865 0.946 18.657 5.665 0.476
+ 55 14 ASN 14.264 4.252 4.509 13.957 2.420 5.346
+ 56 9 ALA 16.059 5.178 7.773 15.732 5.188 8.463
+ 57 19 LYS 18.245 2.019 7.568 17.066 1.010 9.995
+ 58 2 MET 18.831 2.221 3.772 21.357 2.292 4.155
+ 59 15 GLU 16.237 -0.535 3.103 15.774 -2.269 5.202
+ 60 2 MET 14.551 -0.156 -0.310 15.668 0.539 -1.836
+ 61 6 VAL 10.872 -0.175 0.734 10.898 -0.113 2.210
+ 62 8 TYR 7.591 1.054 -0.763 6.627 -0.936 -3.346
+ 63 1 CYS 6.468 4.552 0.283 7.523 5.455 0.202
+ 64 5 LEU 4.018 7.228 -0.855 1.922 7.134 -0.884
+ 65 20 PRO 5.035 10.521 -2.593 4.654 9.728 -3.703
+ 66 9 ALA 2.971 13.760 -2.518 3.081 14.361 -2.973
+ 67 21 D 3.988 17.053 -4.256 3.988 17.053 -4.256
+nsup= 65 nstart_sup= 2
+ ITEL
+ 1 21 0
+ 2 13 1
+ 3 15 1
+ 4 15 1
+ 5 5 1
+ 6 6 1
+ 7 19 1
+ 8 9 1
+ 9 3 1
+ 10 19 1
+ 11 9 1
+ 12 5 1
+ 13 5 1
+ 14 19 1
+ 15 15 1
+ 16 15 1
+ 17 19 1
+ 18 3 1
+ 19 12 1
+ 20 12 1
+ 21 13 1
+ 22 10 1
+ 23 15 1
+ 24 4 1
+ 25 6 1
+ 26 9 1
+ 27 9 1
+ 28 5 1
+ 29 13 1
+ 30 15 1
+ 31 13 1
+ 32 10 1
+ 33 3 1
+ 34 16 1
+ 35 14 1
+ 36 4 1
+ 37 14 1
+ 38 13 1
+ 39 12 1
+ 40 19 1
+ 41 6 1
+ 42 12 1
+ 43 18 1
+ 44 2 1
+ 45 5 1
+ 46 11 1
+ 47 19 1
+ 48 3 1
+ 49 10 1
+ 50 9 1
+ 51 6 1
+ 52 18 1
+ 53 11 1
+ 54 18 1
+ 55 14 1
+ 56 9 1
+ 57 19 1
+ 58 2 1
+ 59 15 1
+ 60 2 1
+ 61 6 1
+ 62 8 1
+ 63 1 1
+ 64 5 2
+ 65 20 1
+ 66 9 0
+ ns= 0 iss:
+Boundaries in phi angle sampling:
+D 1 -180.0 180.0
+GLN 2 -180.0 180.0
+GLU 3 -180.0 180.0
+GLU 4 -180.0 180.0
+LEU 5 -180.0 180.0
+VAL 6 -180.0 180.0
+LYS 7 -180.0 180.0
+ALA 8 -180.0 180.0
+PHE 9 -180.0 180.0
+LYS 10 -180.0 180.0
+ALA 11 -180.0 180.0
+LEU 12 -180.0 180.0
+LEU 13 -180.0 180.0
+LYS 14 -180.0 180.0
+GLU 15 -180.0 180.0
+GLU 16 -180.0 180.0
+LYS 17 -180.0 180.0
+PHE 18 -180.0 180.0
+SER 19 -180.0 180.0
+SER 20 -180.0 180.0
+GLN 21 -180.0 180.0
+GLY 22 -180.0 180.0
+GLU 23 -180.0 180.0
+ILE 24 -180.0 180.0
+VAL 25 -180.0 180.0
+ALA 26 -180.0 180.0
+ALA 27 -180.0 180.0
+LEU 28 -180.0 180.0
+GLN 29 -180.0 180.0
+GLU 30 -180.0 180.0
+GLN 31 -180.0 180.0
+GLY 32 -180.0 180.0
+PHE 33 -180.0 180.0
+ASP 34 -180.0 180.0
+ASN 35 -180.0 180.0
+ILE 36 -180.0 180.0
+ASN 37 -180.0 180.0
+GLN 38 -180.0 180.0
+SER 39 -180.0 180.0
+LYS 40 -180.0 180.0
+VAL 41 -180.0 180.0
+SER 42 -180.0 180.0
+ARG 43 -180.0 180.0
+MET 44 -180.0 180.0
+LEU 45 -180.0 180.0
+THR 46 -180.0 180.0
+LYS 47 -180.0 180.0
+PHE 48 -180.0 180.0
+GLY 49 -180.0 180.0
+ALA 50 -180.0 180.0
+VAL 51 -180.0 180.0
+ARG 52 -180.0 180.0
+THR 53 -180.0 180.0
+ARG 54 -180.0 180.0
+ASN 55 -180.0 180.0
+ALA 56 -180.0 180.0
+LYS 57 -180.0 180.0
+MET 58 -180.0 180.0
+GLU 59 -180.0 180.0
+MET 60 -180.0 180.0
+VAL 61 -180.0 180.0
+TYR 62 -180.0 180.0
+CYS 63 -180.0 180.0
+LEU 64 -180.0 180.0
+PRO 65 -180.0 180.0
+ALA 66 -180.0 180.0
+D 67 -180.0 180.0
+nsup= 65
+ nsup= 65 nstart_sup= 2 nstart_seq= 2
+ NZ_START= 2 NZ_END= 66
+ IZ_SC= 0
+ Contact order: 0.253316749585406
+ Shifting contacts: 2 2
+ 1 LEU 5 GLN 2
+ 2 LYS 7 GLU 4
+ 3 ALA 8 LEU 5
+ 4 ALA 11 ALA 8
+ 5 LEU 12 ALA 8
+ 6 LEU 13 PHE 9
+ 7 GLU 15 LEU 12
+ 8 PHE 18 LEU 12
+ 9 GLU 23 PHE 18
+ 10 GLU 23 SER 19
+ 11 GLU 23 SER 20
+ 12 ILE 24 PHE 9
+ 13 ILE 24 LEU 12
+ 14 ILE 24 LEU 13
+ 15 ILE 24 PHE 18
+ 16 VAL 25 GLY 22
+ 17 ALA 27 LEU 12
+ 18 ALA 27 PHE 18
+ 19 ALA 27 ILE 24
+ 20 LEU 28 LEU 5
+ 21 LEU 28 ALA 8
+ 22 LEU 28 LEU 12
+ 23 LEU 28 ILE 24
+ 24 GLN 29 ALA 26
+ 25 GLN 31 LEU 12
+ 26 GLN 31 LEU 28
+ 27 PHE 33 LEU 5
+ 28 PHE 33 ALA 8
+ 29 PHE 33 LEU 28
+ 30 ILE 36 LEU 5
+ 31 ILE 36 VAL 25
+ 32 ILE 36 LEU 28
+ 33 ILE 36 GLN 29
+ 34 GLN 38 GLN 21
+ 35 LYS 40 ILE 36
+ 36 LYS 40 ASN 37
+ 37 VAL 41 PHE 9
+ 38 VAL 41 GLN 21
+ 39 VAL 41 ILE 24
+ 40 VAL 41 VAL 25
+ 41 VAL 41 ILE 36
+ 42 SER 42 GLN 21
+ 43 SER 42 SER 39
+ 44 MET 44 LEU 5
+ 45 MET 44 PHE 9
+ 46 LEU 45 PHE 9
+ 47 LEU 45 LEU 13
+ 48 LEU 45 GLN 21
+ 49 LEU 45 VAL 41
+ 50 LEU 45 SER 42
+ 51 PHE 48 VAL 6
+ 52 PHE 48 PHE 9
+ 53 PHE 48 LYS 10
+ 54 PHE 48 MET 44
+ 55 ALA 50 LEU 13
+ 56 ALA 50 LEU 45
+ 57 ASN 55 GLU 16
+ 58 GLU 59 ASN 55
+ 59 MET 60 ARG 52
+ 60 VAL 61 SER 19
+ 61 VAL 61 ASN 55
+ 62 TYR 62 LEU 45
+ 63 TYR 62 ARG 52
+ 64 CYS 63 LEU 13
+ 65 CYS 63 GLU 16
+ 66 CYS 63 VAL 51
+ 67 CYS 63 THR 53
+ 68 LEU 64 LYS 10
+ 69 LEU 64 LEU 13
+ 70 LEU 64 LYS 14
+ 71 LEU 64 ALA 50
+ 72 PRO 65 VAL 51
+intinname
+1aoy_csa_GB000.int
+
+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
+GLN 2 3.800 0.000 0.000 2.240 134.341 -124.887
+GLU 3 3.800 85.088 0.000 2.254 145.984 -119.712
+GLU 4 3.800 85.088 -180.000 2.254 165.761 -119.383
+LEU 5 3.800 100.862 61.029 1.939 150.012 -43.998
+VAL 6 3.800 85.042 60.101 1.410 143.527 -76.712
+LYS 7 3.800 98.415 51.719 2.541 102.244 -53.662
+ALA 8 3.800 89.333 43.772 0.743 124.673 -73.856
+PHE 9 3.800 93.002 47.600 2.299 145.839 -17.616
+LYS 10 3.800 95.761 50.088 2.541 145.353 -103.968
+ALA 11 3.800 90.825 42.865 0.743 126.329 -72.874
+LEU 12 3.800 94.796 50.779 1.939 145.616 -102.635
+LEU 13 3.800 90.765 52.347 1.939 135.062 -104.680
+LYS 14 3.800 94.712 44.257 2.541 153.069 -110.877
+GLU 15 3.800 89.364 54.034 2.254 143.083 -101.827
+GLU 16 3.800 87.833 65.911 2.254 143.650 -140.617
+LYS 17 3.800 101.146 -136.156 2.541 132.944 -50.123
+PHE 18 3.800 108.949 108.066 2.299 142.643 176.338
+SER 19 3.800 115.328 84.879 1.150 120.744 -81.597
+SER 20 3.800 97.388 -174.849 1.150 122.149 -92.963
+GLN 21 3.800 145.229 19.035 2.240 122.899 -94.618
+GLY 22 3.800 96.167 -102.179 0.000 0.000 0.000
+GLU 23 3.800 87.708 52.129 2.254 144.881 -71.230
+ILE 24 3.800 93.813 60.495 1.776 129.903 -67.944
+VAL 25 3.800 89.196 36.496 1.410 137.929 -68.865
+ALA 26 3.800 90.061 64.876 0.743 127.392 -75.856
+ALA 27 3.800 92.711 37.778 0.743 125.959 -73.533
+LEU 28 3.800 93.953 60.852 1.939 144.428 -118.273
+GLN 29 3.800 89.639 49.049 2.240 146.235 -107.818
+GLU 30 3.800 87.187 61.120 2.254 145.032 -115.829
+GLN 31 3.800 91.109 44.322 2.240 149.438 -92.025
+GLY 32 3.800 94.394 56.746 0.000 0.000 0.000
+PHE 33 3.800 110.834 -80.743 2.299 139.568 176.940
+ASP 34 3.800 118.883 119.108 1.709 145.744 -151.055
+ASN 35 3.800 90.156 171.891 1.684 165.457 -24.707
+ILE 36 3.800 99.786 74.292 1.776 171.076 -2.676
+ASN 37 3.800 134.742 106.179 1.684 111.842 -90.686
+GLN 38 3.800 141.528 154.314 2.240 141.482 -55.701
+SER 39 3.800 90.276 -83.188 1.150 149.270 -72.325
+LYS 40 3.800 92.229 49.958 2.541 169.764 -115.140
+VAL 41 3.800 90.983 50.412 1.410 143.767 -77.293
+SER 42 3.800 95.311 43.548 1.150 110.306 -77.022
+ARG 43 3.800 89.235 46.977 3.020 137.190 -80.014
+MET 44 3.800 92.375 48.901 2.142 153.603 -103.522
+LEU 45 3.800 90.668 48.245 1.939 148.604 -94.635
+THR 46 3.800 91.224 54.604 1.393 139.687 -84.515
+LYS 47 3.800 92.734 37.794 2.541 125.280 -22.637
+PHE 48 3.800 96.336 49.291 2.299 139.267 -136.897
+GLY 49 3.800 92.128 34.111 0.000 0.000 0.000
+ALA 50 3.800 104.355 -126.423 0.743 149.390 -68.581
+VAL 51 3.800 123.753 -177.197 1.410 150.382 -108.385
+ARG 52 3.800 134.004 -142.309 3.020 169.545 -60.351
+THR 53 3.800 109.931 -128.122 1.393 146.483 -104.053
+ARG 54 3.800 141.590 160.792 3.020 137.298 -86.171
+ASN 55 3.800 111.584 -96.038 1.684 109.666 -76.240
+ALA 56 3.800 130.331 -155.911 0.743 128.684 -76.112
+LYS 57 3.800 91.279 -62.702 2.541 133.320 -146.864
+MET 58 3.800 95.511 40.432 2.142 121.009 -125.157
+GLU 59 3.800 91.794 -102.279 2.254 170.731 -151.508
+MET 60 3.800 112.439 150.822 2.142 160.522 122.577
+VAL 61 3.800 100.366 -126.173 1.410 150.183 -98.626
+TYR 62 3.800 136.018 157.820 2.484 163.623 129.853
+CYS 63 3.800 116.166 -93.286 1.237 121.668 -77.637
+LEU 64 3.800 138.758 163.693 1.939 167.831 30.516
+PRO 65 3.800 124.430 -106.601 1.345 99.123 -107.923
+ALA 66 3.800 124.679 -154.465 0.743 64.215 12.653
+D 67 3.800 124.679 -180.000 0.000 0.000 0.000
+Energy minimization of multiple conformations calculation.
+
+********************************************************************************
+
+
+Conformation # 1
+
+Virtual-chain energies:
+
+EVDW= -1.714345E+02 WEIGHT= 1.352790D+00 (SC-SC)
+EVDW2= 1.940496E+02 WEIGHT= 1.593040D+00 (SC-p)
+EES= -4.269439E+02 WEIGHT= 7.153400D-01 (p-p)
+EVDWPP= -1.218426E+02 WEIGHT= 1.137100D-01 (p-p VDW)
+ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
+EBE= -1.139677E+02 WEIGHT= 1.138730D+00 (bending)
+ESC= 1.086007E+02 WEIGHT= 1.625800D-01 (SC local)
+ETORS= 7.419207E+01 WEIGHT= 1.985990D+00 (torsional)
+ETORSD= 1.755388E+00 WEIGHT= 1.570690D+00 (double torsional)
+EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
+ECORR4= -3.313378E+02 WEIGHT= 4.288700D-01 (multi-body)
+ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
+ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
+EELLO= -2.686664E+01 WEIGHT= 1.603600D-01 (electrostatic-local)
+ETURN3= 9.366035E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
+ETURN4= -6.391963E+00 WEIGHT= 6.623000D-01 (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)
+UCONST= 0.000000E+00 (Constraint energy)
+ETOT= -1.966882E+02 (total)
+RMS deviation from the reference structure: 9.675
+ % of native contacts: 40.278
+ % of nonnative contacts: 64.634
+ contact order: 0.163
+
+Conformation # 2
+
+Virtual-chain energies:
+
+EVDW= -1.493158E+02 WEIGHT= 1.352790D+00 (SC-SC)
+EVDW2= 1.983670E+02 WEIGHT= 1.593040D+00 (SC-p)
+EES= -4.302510E+02 WEIGHT= 7.153400D-01 (p-p)
+EVDWPP= -1.260843E+02 WEIGHT= 1.137100D-01 (p-p VDW)
+ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
+EBE= -1.157731E+02 WEIGHT= 1.138730D+00 (bending)
+ESC= 9.296781E+01 WEIGHT= 1.625800D-01 (SC local)
+ETORS= 7.031734E+01 WEIGHT= 1.985990D+00 (torsional)
+ETORSD= 1.823315E+00 WEIGHT= 1.570690D+00 (double torsional)
+EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
+ECORR4= -3.346633E+02 WEIGHT= 4.288700D-01 (multi-body)
+ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
+ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
+EELLO= -1.904348E+01 WEIGHT= 1.603600D-01 (electrostatic-local)
+ETURN3= 9.020244E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
+ETURN4= -5.002635E+00 WEIGHT= 6.623000D-01 (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)
+UCONST= 0.000000E+00 (Constraint energy)
+ETOT= -1.800081E+02 (total)
+RMS deviation from the reference structure: 6.562
+ % of native contacts: 38.889
+ % of nonnative contacts: 62.667
+ contact order: 0.180
+
+Conformation # 3
+
+Virtual-chain energies:
+
+EVDW= -1.707402E+02 WEIGHT= 1.352790D+00 (SC-SC)
+EVDW2= 1.931157E+02 WEIGHT= 1.593040D+00 (SC-p)
+EES= -4.222180E+02 WEIGHT= 7.153400D-01 (p-p)
+EVDWPP= -1.275709E+02 WEIGHT= 1.137100D-01 (p-p VDW)
+ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
+EBE= -1.161719E+02 WEIGHT= 1.138730D+00 (bending)
+ESC= 9.745799E+01 WEIGHT= 1.625800D-01 (SC local)
+ETORS= 7.131355E+01 WEIGHT= 1.985990D+00 (torsional)
+ETORSD= 2.037032E+00 WEIGHT= 1.570690D+00 (double torsional)
+EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
+ECORR4= -3.285407E+02 WEIGHT= 4.288700D-01 (multi-body)
+ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
+ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
+EELLO= -2.040810E+01 WEIGHT= 1.603600D-01 (electrostatic-local)
+ETURN3= 9.077850E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
+ETURN4= -4.236616E+00 WEIGHT= 6.623000D-01 (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)
+UCONST= 0.000000E+00 (Constraint energy)
+ETOT= -2.053028E+02 (total)
+RMS deviation from the reference structure: 10.007
+ % of native contacts: 38.889
+ % of nonnative contacts: 65.000
+ contact order: 0.176
+
+Conformation # 4
+
+Virtual-chain energies:
+
+EVDW= -1.514455E+02 WEIGHT= 1.352790D+00 (SC-SC)
+EVDW2= 1.868166E+02 WEIGHT= 1.593040D+00 (SC-p)
+EES= -4.042560E+02 WEIGHT= 7.153400D-01 (p-p)
+EVDWPP= -1.192392E+02 WEIGHT= 1.137100D-01 (p-p VDW)
+ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
+EBE= -1.082114E+02 WEIGHT= 1.138730D+00 (bending)
+ESC= 8.943898E+01 WEIGHT= 1.625800D-01 (SC local)
+ETORS= 6.695859E+01 WEIGHT= 1.985990D+00 (torsional)
+ETORSD= 2.777423E+00 WEIGHT= 1.570690D+00 (double torsional)
+EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
+ECORR4= -3.164417E+02 WEIGHT= 4.288700D-01 (multi-body)
+ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
+ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
+EELLO= -1.536936E+01 WEIGHT= 1.603600D-01 (electrostatic-local)
+ETURN3= 8.732542E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
+ETURN4= -3.763768E+00 WEIGHT= 6.623000D-01 (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)
+UCONST= 0.000000E+00 (Constraint energy)
+ETOT= -1.746803E+02 (total)
+RMS deviation from the reference structure: 3.802
+ % of native contacts: 43.056
+ % of nonnative contacts: 58.667
+ contact order: 0.144
+
+Conformation # 5
+
+Virtual-chain energies:
+
+EVDW= -1.666488E+02 WEIGHT= 1.352790D+00 (SC-SC)
+EVDW2= 1.875893E+02 WEIGHT= 1.593040D+00 (SC-p)
+EES= -4.080298E+02 WEIGHT= 7.153400D-01 (p-p)
+EVDWPP= -1.297724E+02 WEIGHT= 1.137100D-01 (p-p VDW)
+ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
+EBE= -1.137790E+02 WEIGHT= 1.138730D+00 (bending)
+ESC= 1.033169E+02 WEIGHT= 1.625800D-01 (SC local)
+ETORS= 7.246787E+01 WEIGHT= 1.985990D+00 (torsional)
+ETORSD= 1.602303E+00 WEIGHT= 1.570690D+00 (double torsional)
+EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
+ECORR4= -3.178305E+02 WEIGHT= 4.288700D-01 (multi-body)
+ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
+ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
+EELLO= -1.929735E+01 WEIGHT= 1.603600D-01 (electrostatic-local)
+ETURN3= 8.891542E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
+ETURN4= -2.612613E+00 WEIGHT= 6.623000D-01 (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)
+UCONST= 0.000000E+00 (Constraint energy)
+ETOT= -1.906821E+02 (total)
+RMS deviation from the reference structure: 6.427
+ % of native contacts: 43.056
+ % of nonnative contacts: 60.256
+ contact order: 0.162
+
+Conformation # 6
+
+Virtual-chain energies:
+
+EVDW= -1.546360E+02 WEIGHT= 1.352790D+00 (SC-SC)
+EVDW2= 1.857241E+02 WEIGHT= 1.593040D+00 (SC-p)
+EES= -4.101837E+02 WEIGHT= 7.153400D-01 (p-p)
+EVDWPP= -1.183912E+02 WEIGHT= 1.137100D-01 (p-p VDW)
+ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
+EBE= -1.123219E+02 WEIGHT= 1.138730D+00 (bending)
+ESC= 1.085884E+02 WEIGHT= 1.625800D-01 (SC local)
+ETORS= 7.236001E+01 WEIGHT= 1.985990D+00 (torsional)
+ETORSD= 2.444314E+00 WEIGHT= 1.570690D+00 (double torsional)
+EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
+ECORR4= -3.197826E+02 WEIGHT= 4.288700D-01 (multi-body)
+ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
+ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
+EELLO= -1.579700E+01 WEIGHT= 1.603600D-01 (electrostatic-local)
+ETURN3= 9.110854E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
+ETURN4= -1.739272E+00 WEIGHT= 6.623000D-01 (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)
+UCONST= 0.000000E+00 (Constraint energy)
+ETOT= -1.700218E+02 (total)
+RMS deviation from the reference structure: 9.167
+ % of native contacts: 44.444
+ % of nonnative contacts: 52.941
+ contact order: 0.110
+
+Conformation # 7
+
+Virtual-chain energies:
+
+EVDW= -1.698171E+02 WEIGHT= 1.352790D+00 (SC-SC)
+EVDW2= 1.928529E+02 WEIGHT= 1.593040D+00 (SC-p)
+EES= -4.200983E+02 WEIGHT= 7.153400D-01 (p-p)
+EVDWPP= -1.305715E+02 WEIGHT= 1.137100D-01 (p-p VDW)
+ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
+EBE= -1.176127E+02 WEIGHT= 1.138730D+00 (bending)
+ESC= 9.744866E+01 WEIGHT= 1.625800D-01 (SC local)
+ETORS= 7.119174E+01 WEIGHT= 1.985990D+00 (torsional)
+ETORSD= 1.960972E+00 WEIGHT= 1.570690D+00 (double torsional)
+EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
+ECORR4= -3.266852E+02 WEIGHT= 4.288700D-01 (multi-body)
+ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
+ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
+EELLO= -2.020486E+01 WEIGHT= 1.603600D-01 (electrostatic-local)
+ETURN3= 9.050305E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
+ETURN4= -4.341460E+00 WEIGHT= 6.623000D-01 (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)
+UCONST= 0.000000E+00 (Constraint energy)
+ETOT= -2.050070E+02 (total)
+RMS deviation from the reference structure: 10.057
+ % of native contacts: 38.889
+ % of nonnative contacts: 64.557
+ contact order: 0.168
+
+Conformation # 8
+
+Virtual-chain energies:
+
+EVDW= -1.632988E+02 WEIGHT= 1.352790D+00 (SC-SC)
+EVDW2= 1.891574E+02 WEIGHT= 1.593040D+00 (SC-p)
+EES= -4.212036E+02 WEIGHT= 7.153400D-01 (p-p)
+EVDWPP= -1.209150E+02 WEIGHT= 1.137100D-01 (p-p VDW)
+ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
+EBE= -1.171588E+02 WEIGHT= 1.138730D+00 (bending)
+ESC= 1.120485E+02 WEIGHT= 1.625800D-01 (SC local)
+ETORS= 7.143479E+01 WEIGHT= 1.985990D+00 (torsional)
+ETORSD= 2.221238E+00 WEIGHT= 1.570690D+00 (double torsional)
+EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
+ECORR4= -3.284617E+02 WEIGHT= 4.288700D-01 (multi-body)
+ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
+ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
+EELLO= -1.839208E+01 WEIGHT= 1.603600D-01 (electrostatic-local)
+ETURN3= 9.195248E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
+ETURN4= -3.895892E+00 WEIGHT= 6.623000D-01 (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)
+UCONST= 0.000000E+00 (Constraint energy)
+ETOT= -1.957174E+02 (total)
+RMS deviation from the reference structure: 10.345
+ % of native contacts: 41.667
+ % of nonnative contacts: 59.459
+ contact order: 0.150
+
+Conformation # 9
+
+Virtual-chain energies:
+
+EVDW= -1.842649E+02 WEIGHT= 1.352790D+00 (SC-SC)
+EVDW2= 1.946521E+02 WEIGHT= 1.593040D+00 (SC-p)
+EES= -4.147549E+02 WEIGHT= 7.153400D-01 (p-p)
+EVDWPP= -1.357181E+02 WEIGHT= 1.137100D-01 (p-p VDW)
+ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
+EBE= -1.103618E+02 WEIGHT= 1.138730D+00 (bending)
+ESC= 1.246110E+02 WEIGHT= 1.625800D-01 (SC local)
+ETORS= 7.078721E+01 WEIGHT= 1.985990D+00 (torsional)
+ETORSD= 3.072519E+00 WEIGHT= 1.570690D+00 (double torsional)
+EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
+ECORR4= -3.218692E+02 WEIGHT= 4.288700D-01 (multi-body)
+ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
+ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
+EELLO= -2.137440E+01 WEIGHT= 1.603600D-01 (electrostatic-local)
+ETURN3= 8.972895E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
+ETURN4= -2.513519E+00 WEIGHT= 6.623000D-01 (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)
+UCONST= 0.000000E+00 (Constraint energy)
+ETOT= -2.030506E+02 (total)
+RMS deviation from the reference structure: 2.958
+ % of native contacts: 68.056
+ % of nonnative contacts: 45.556
+ contact order: 0.201
+
+Conformation # 10
+
+Virtual-chain energies:
+
+EVDW= -1.575336E+02 WEIGHT= 1.352790D+00 (SC-SC)
+EVDW2= 1.994407E+02 WEIGHT= 1.593040D+00 (SC-p)
+EES= -4.272258E+02 WEIGHT= 7.153400D-01 (p-p)
+EVDWPP= -1.202874E+02 WEIGHT= 1.137100D-01 (p-p VDW)
+ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
+EBE= -1.168812E+02 WEIGHT= 1.138730D+00 (bending)
+ESC= 9.417925E+01 WEIGHT= 1.625800D-01 (SC local)
+ETORS= 7.269643E+01 WEIGHT= 1.985990D+00 (torsional)
+ETORSD= 8.875898E-01 WEIGHT= 1.570690D+00 (double torsional)
+EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
+ECORR4= -3.320767E+02 WEIGHT= 4.288700D-01 (multi-body)
+ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
+ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
+EELLO= -2.331664E+01 WEIGHT= 1.603600D-01 (electrostatic-local)
+ETURN3= 9.195830E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
+ETURN4= -1.299273E+00 WEIGHT= 6.623000D-01 (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)
+UCONST= 0.000000E+00 (Constraint energy)
+ETOT= -1.785618E+02 (total)
+RMS deviation from the reference structure: 8.792
+ % of native contacts: 45.833
+ % of nonnative contacts: 56.000
+ contact order: 0.163
+
+
+***** Computation time: 0 hours 0 minutes 0 seconds *****
--- /dev/null
+--------------------------------------------------------------------------------
+ FILE ASSIGNMENT
+--------------------------------------------------------------------------------
+ Input file : 1aoy_eval.inp
+ Output file : 1aoy_eval.out_GB000
+
+ Sidechain potential file :
+ /users/czarek/UNRES/GIT/unres/PARAM/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-
+ 10-8k
+ SCp potential file : /users/czarek/UNRES/GIT/unres/PARAM/scp.parm
+ Electrostatic potential file :
+ /users/czarek/UNRES/GIT/unres/PARAM/electr_631Gdp.parm
+ Cumulant coefficient file :
+ /users/czarek/UNRES/GIT/unres/PARAM/fourier_opt.parm.1igd_hc_iter3_3
+ Torsional parameter file :
+ /users/czarek/UNRES/GIT/unres/PARAM/torsion_631Gdp.parm
+ Double torsional parameter file :
+ /users/czarek/UNRES/GIT/unres/PARAM/torsion_double_631Gdp.parm
+ SCCOR parameter file : /users/czarek/UNRES/GIT/unres/PARAM/sccor_pdb_shelly.dat
+ Bond & inertia constant file : /users/czarek/UNRES/GIT/unres/PARAM/bond.parm
+ Bending parameter file :
+ /users/czarek/UNRES/GIT/unres/PARAM/thetaml.5parm
+ Rotamer parameter file :
+ /users/czarek/UNRES/GIT/unres/PARAM/scgauss.parm
+ Threading database :
+ /users/czarek/UNRES/GIT/unres/PARAM/patterns.cart
+--------------------------------------------------------------------------------
+********************************************************************************
+United-residue force field calculation - parallel job.
+********************************************************************************
+ ### LAST MODIFIED 03/28/12 23:29 by czarek
+ ++++ Compile info ++++
+ Version 3.1 build 23
+ compiled Thu Oct 4 14:48:56 2012
+ compiled by czarek@piasek3
+ OS name: Linux
+ OS release: 2.6.32-42-generic
+ OS version: #96-Ubuntu SMP Wed Aug 15 19:37:37 UTC 2012
+ flags:
+ INSTALL_DIR = /users/software/mpich-1.2.7p1_int...
+ FC= ifort
+ OPT = -g -ip -w -CB
+ FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include
+ FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)...
+ FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include
+ FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report ...
+ LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdr...
+ ARCH = LINUX
+ PP = /lib/cpp -P
+ object = unres.o arcos.o cartprint.o chainbuild...
+ GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES ...
+ GAB: BIN = ../../../bin/unres/MD/unres_ifort_MP...
+ E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNR...
+ E0LL2Y: BIN = ../../../bin/unres/MD/unres_ifort...
+ ++++ End of compile info ++++
+
+Potential is GB , exponents are 6 12
+
+Disulfide bridge parameters:
+S-S bridge energy: -5.50
+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(4)= 0 0 -46
+ -45086
+ ran_num 6.422640197456531E-013
+RMSDBC = 3.0
+RMSDBC1 = 0.5
+RMSDBC1MAX = 1.5
+DRMS = 0.1
+RMSDBCM = 3.0
+Time limit (min): 960.0
+ RESCALE_MODE 0
+Library routine used to diagonalize matrices.
+
+Energy-term weights (unscaled):
+
+WSCC= 1.352790 (SC-SC)
+WSCP= 1.593040 (SC-p)
+WELEC= 0.715340 (p-p electr)
+WVDWPP= 0.113710 (p-p VDW)
+WBOND= 1.000000 (stretching)
+WANG= 1.138730 (bending)
+WSCLOC= 0.162580 (SC local)
+WTOR= 1.985990 (torsional)
+WTORD= 1.570690 (double torsional)
+WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
+WEL_LOC= 0.160360 (multi-body 3-rd order)
+WCORR4= 0.428870 (multi-body 4th order)
+WCORR5= 0.000000 (multi-body 5th order)
+WCORR6= 0.000000 (multi-body 6th order)
+WSCCOR= 0.000000 (back-scloc correlation)
+WTURN3= 1.687220 (turns, 3rd order)
+WTURN4= 0.662300 (turns, 4th order)
+WTURN6= 0.000000 (turns, 6th order)
+
+Hydrogen-bonding correlation between contact pairs of peptide groups
+
+Scaling factor of 1,4 SC-p interactions: 0.400
+General scaling factor of SC-p interactions: 1.000
+
+Energy-term weights (scaled):
+
+WSCC= 1.352790 (SC-SC)
+WSCP= 1.593040 (SC-p)
+WELEC= 0.715340 (p-p electr)
+WVDWPP= 0.113710 (p-p VDW)
+WBOND= 1.000000 (stretching)
+WANG= 1.138730 (bending)
+WSCLOC= 0.162580 (SC local)
+WTOR= 1.985990 (torsional)
+WTORD= 1.570690 (double torsional)
+WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
+WEL_LOC= 0.160360 (multi-body 3-rd order)
+WCORR4= 0.428870 (multi-body 4th order)
+WCORR5= 0.000000 (multi-body 5th order)
+WCORR6= 0.000000 (multi-body 6th order)
+WSCCOR= 0.000000 (back-scloc correlatkion)
+WTURN3= 1.687220 (turns, 3rd order)
+WTURN4= 0.662300 (turns, 4th order)
+WTURN6= 0.000000 (turns, 6th order)
+ Reference temperature for weights calculation: 300.000000000000
+ 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 SS_DEPTH -7.39571661678271
+ HT 0.000000000000000E+000
+PDB data will be read from file native.pdb
+ Nres: 66
+Backbone and SC coordinates as read from the PDB
+ 1 21 D -16.309 1.688 -2.582 -16.309 1.688 -2.582
+ 2 13 GLN -14.237 -0.233 0.024 -13.329 -2.478 -1.370
+ 3 15 GLU -13.142 3.240 1.229 -15.062 5.248 0.948
+ 4 15 GLU -11.070 1.319 3.835 -11.736 1.182 6.069
+ 5 5 LEU -8.746 -0.695 1.565 -8.382 -2.246 0.216
+ 6 6 VAL -7.565 2.726 0.297 -8.204 3.623 -0.690
+ 7 19 LYS -6.781 4.350 3.703 -8.097 3.632 6.171
+ 8 9 ALA -5.100 1.133 4.800 -5.457 0.459 4.842
+ 9 3 PHE -3.074 0.840 1.534 -2.216 0.062 -1.209
+ 10 19 LYS -1.718 4.432 1.598 -2.926 6.261 0.150
+ 11 9 ALA -1.008 4.156 5.359 -1.530 4.006 5.894
+ 12 5 LEU 0.932 0.838 5.078 -0.091 -0.942 5.176
+ 13 5 LEU 3.201 2.333 2.390 2.359 2.035 0.462
+ 14 19 LYS 3.722 5.651 4.228 2.011 8.138 3.572
+ 15 15 GLU 4.889 3.695 7.339 3.014 2.255 8.839
+ 16 15 GLU 7.952 2.536 5.280 9.227 5.009 4.955
+ 17 19 LYS 8.107 -1.170 6.208 6.887 -3.146 8.081
+ 18 3 PHE 6.988 -3.256 3.193 4.409 -3.311 4.506
+ 19 12 SER 9.713 -4.027 0.642 10.555 -4.936 0.987
+ 20 12 SER 7.481 -5.760 -1.956 7.823 -6.965 -1.668
+ 21 13 GLN 3.881 -6.254 -3.192 3.908 -6.241 -6.014
+ 22 10 GLY 3.381 -9.715 -1.630 3.381 -9.715 -1.630
+ 23 15 GLU 4.541 -8.211 1.698 7.003 -7.296 2.662
+ 24 4 ILE 1.687 -5.642 1.826 1.369 -3.998 0.782
+ 25 6 VAL -0.672 -8.266 0.268 -0.625 -9.096 -0.962
+ 26 9 ALA -0.311 -10.449 3.388 0.314 -10.853 3.556
+ 27 9 ALA -0.285 -7.406 5.737 0.146 -6.785 5.638
+ 28 5 LEU -3.787 -6.236 4.693 -3.728 -4.706 3.209
+ 29 13 GLN -5.111 -9.810 5.218 -4.750 -11.659 3.241
+ 30 15 GLU -4.063 -9.457 8.886 -1.800 -10.677 9.444
+ 31 13 GLN -5.556 -5.922 9.050 -4.273 -3.666 8.295
+ 32 10 GLY -9.043 -7.028 7.983 -9.043 -7.028 7.983
+ 33 3 PHE -9.236 -7.443 4.186 -8.648 -4.530 4.349
+ 34 16 ASP -10.085 -10.878 2.746 -10.576 -11.938 4.336
+ 35 14 ASN -10.366 -9.355 -0.749 -11.669 -8.620 -2.061
+ 36 4 ILE -6.666 -8.815 -1.521 -5.735 -7.527 -0.740
+ 37 14 ASN -4.112 -10.531 -3.790 -5.331 -10.719 -5.404
+ 38 13 GLN -0.839 -9.851 -5.697 1.438 -11.095 -6.768
+ 39 12 SER -2.831 -8.353 -8.619 -3.400 -8.824 -9.661
+ 40 19 LYS -4.847 -6.064 -6.268 -7.573 -6.010 -5.771
+ 41 6 VAL -1.629 -4.811 -4.621 -0.876 -5.364 -3.479
+ 42 12 SER 0.308 -4.380 -7.908 0.239 -5.402 -8.672
+ 43 18 ARG -2.731 -2.580 -9.403 -6.011 -4.224 -10.572
+ 44 2 MET -3.067 -0.279 -6.357 -4.807 -0.653 -4.435
+ 45 5 LEU 0.702 0.517 -6.486 2.219 -0.659 -5.555
+ 46 11 THR 0.427 1.623 -10.137 0.605 0.736 -11.300
+ 47 19 LYS -3.011 3.276 -9.570 -5.552 3.837 -8.502
+ 48 3 PHE -2.009 5.280 -6.459 -3.886 4.123 -4.435
+ 49 10 GLY 1.542 5.816 -7.773 1.542 5.816 -7.773
+ 50 9 ALA 3.792 4.575 -4.952 3.646 3.966 -4.515
+ 51 6 VAL 7.622 4.751 -5.047 7.847 6.219 -5.021
+ 52 18 ARG 10.428 2.424 -3.849 11.262 -0.883 -4.920
+ 53 11 THR 12.904 4.377 -1.669 12.091 5.585 -1.446
+ 54 18 ARG 15.633 3.865 0.946 18.657 5.665 0.476
+ 55 14 ASN 14.264 4.252 4.509 13.957 2.420 5.346
+ 56 9 ALA 16.059 5.178 7.773 15.732 5.188 8.463
+ 57 19 LYS 18.245 2.019 7.568 17.066 1.010 9.995
+ 58 2 MET 18.831 2.221 3.772 21.357 2.292 4.155
+ 59 15 GLU 16.237 -0.535 3.103 15.774 -2.269 5.202
+ 60 2 MET 14.551 -0.156 -0.310 15.668 0.539 -1.836
+ 61 6 VAL 10.872 -0.175 0.734 10.898 -0.113 2.210
+ 62 8 TYR 7.591 1.054 -0.763 6.627 -0.936 -3.346
+ 63 1 CYS 6.468 4.552 0.283 7.523 5.455 0.202
+ 64 5 LEU 4.018 7.228 -0.855 1.922 7.134 -0.884
+ 65 20 PRO 5.035 10.521 -2.593 4.654 9.728 -3.703
+ 66 9 ALA 2.971 13.760 -2.518 3.081 14.361 -2.973
+ 67 21 D 3.988 17.053 -4.256 3.988 17.053 -4.256
+nsup= 65 nstart_sup= 2
+ ITEL
+ 1 21 0
+ 2 13 1
+ 3 15 1
+ 4 15 1
+ 5 5 1
+ 6 6 1
+ 7 19 1
+ 8 9 1
+ 9 3 1
+ 10 19 1
+ 11 9 1
+ 12 5 1
+ 13 5 1
+ 14 19 1
+ 15 15 1
+ 16 15 1
+ 17 19 1
+ 18 3 1
+ 19 12 1
+ 20 12 1
+ 21 13 1
+ 22 10 1
+ 23 15 1
+ 24 4 1
+ 25 6 1
+ 26 9 1
+ 27 9 1
+ 28 5 1
+ 29 13 1
+ 30 15 1
+ 31 13 1
+ 32 10 1
+ 33 3 1
+ 34 16 1
+ 35 14 1
+ 36 4 1
+ 37 14 1
+ 38 13 1
+ 39 12 1
+ 40 19 1
+ 41 6 1
+ 42 12 1
+ 43 18 1
+ 44 2 1
+ 45 5 1
+ 46 11 1
+ 47 19 1
+ 48 3 1
+ 49 10 1
+ 50 9 1
+ 51 6 1
+ 52 18 1
+ 53 11 1
+ 54 18 1
+ 55 14 1
+ 56 9 1
+ 57 19 1
+ 58 2 1
+ 59 15 1
+ 60 2 1
+ 61 6 1
+ 62 8 1
+ 63 1 1
+ 64 5 2
+ 65 20 1
+ 66 9 0
+ ns= 0 iss:
+Boundaries in phi angle sampling:
+D 1 -180.0 180.0
+GLN 2 -180.0 180.0
+GLU 3 -180.0 180.0
+GLU 4 -180.0 180.0
+LEU 5 -180.0 180.0
+VAL 6 -180.0 180.0
+LYS 7 -180.0 180.0
+ALA 8 -180.0 180.0
+PHE 9 -180.0 180.0
+LYS 10 -180.0 180.0
+ALA 11 -180.0 180.0
+LEU 12 -180.0 180.0
+LEU 13 -180.0 180.0
+LYS 14 -180.0 180.0
+GLU 15 -180.0 180.0
+GLU 16 -180.0 180.0
+LYS 17 -180.0 180.0
+PHE 18 -180.0 180.0
+SER 19 -180.0 180.0
+SER 20 -180.0 180.0
+GLN 21 -180.0 180.0
+GLY 22 -180.0 180.0
+GLU 23 -180.0 180.0
+ILE 24 -180.0 180.0
+VAL 25 -180.0 180.0
+ALA 26 -180.0 180.0
+ALA 27 -180.0 180.0
+LEU 28 -180.0 180.0
+GLN 29 -180.0 180.0
+GLU 30 -180.0 180.0
+GLN 31 -180.0 180.0
+GLY 32 -180.0 180.0
+PHE 33 -180.0 180.0
+ASP 34 -180.0 180.0
+ASN 35 -180.0 180.0
+ILE 36 -180.0 180.0
+ASN 37 -180.0 180.0
+GLN 38 -180.0 180.0
+SER 39 -180.0 180.0
+LYS 40 -180.0 180.0
+VAL 41 -180.0 180.0
+SER 42 -180.0 180.0
+ARG 43 -180.0 180.0
+MET 44 -180.0 180.0
+LEU 45 -180.0 180.0
+THR 46 -180.0 180.0
+LYS 47 -180.0 180.0
+PHE 48 -180.0 180.0
+GLY 49 -180.0 180.0
+ALA 50 -180.0 180.0
+VAL 51 -180.0 180.0
+ARG 52 -180.0 180.0
+THR 53 -180.0 180.0
+ARG 54 -180.0 180.0
+ASN 55 -180.0 180.0
+ALA 56 -180.0 180.0
+LYS 57 -180.0 180.0
+MET 58 -180.0 180.0
+GLU 59 -180.0 180.0
+MET 60 -180.0 180.0
+VAL 61 -180.0 180.0
+TYR 62 -180.0 180.0
+CYS 63 -180.0 180.0
+LEU 64 -180.0 180.0
+PRO 65 -180.0 180.0
+ALA 66 -180.0 180.0
+D 67 -180.0 180.0
+nsup= 65
+ nsup= 65 nstart_sup= 2 nstart_seq= 2
+ NZ_START= 2 NZ_END= 66
+ IZ_SC= 0
+ Contact order: 0.253316749585406
+ Shifting contacts: 2 2
+ 1 LEU 5 GLN 2
+ 2 LYS 7 GLU 4
+ 3 ALA 8 LEU 5
+ 4 ALA 11 ALA 8
+ 5 LEU 12 ALA 8
+ 6 LEU 13 PHE 9
+ 7 GLU 15 LEU 12
+ 8 PHE 18 LEU 12
+ 9 GLU 23 PHE 18
+ 10 GLU 23 SER 19
+ 11 GLU 23 SER 20
+ 12 ILE 24 PHE 9
+ 13 ILE 24 LEU 12
+ 14 ILE 24 LEU 13
+ 15 ILE 24 PHE 18
+ 16 VAL 25 GLY 22
+ 17 ALA 27 LEU 12
+ 18 ALA 27 PHE 18
+ 19 ALA 27 ILE 24
+ 20 LEU 28 LEU 5
+ 21 LEU 28 ALA 8
+ 22 LEU 28 LEU 12
+ 23 LEU 28 ILE 24
+ 24 GLN 29 ALA 26
+ 25 GLN 31 LEU 12
+ 26 GLN 31 LEU 28
+ 27 PHE 33 LEU 5
+ 28 PHE 33 ALA 8
+ 29 PHE 33 LEU 28
+ 30 ILE 36 LEU 5
+ 31 ILE 36 VAL 25
+ 32 ILE 36 LEU 28
+ 33 ILE 36 GLN 29
+ 34 GLN 38 GLN 21
+ 35 LYS 40 ILE 36
+ 36 LYS 40 ASN 37
+ 37 VAL 41 PHE 9
+ 38 VAL 41 GLN 21
+ 39 VAL 41 ILE 24
+ 40 VAL 41 VAL 25
+ 41 VAL 41 ILE 36
+ 42 SER 42 GLN 21
+ 43 SER 42 SER 39
+ 44 MET 44 LEU 5
+ 45 MET 44 PHE 9
+ 46 LEU 45 PHE 9
+ 47 LEU 45 LEU 13
+ 48 LEU 45 GLN 21
+ 49 LEU 45 VAL 41
+ 50 LEU 45 SER 42
+ 51 PHE 48 VAL 6
+ 52 PHE 48 PHE 9
+ 53 PHE 48 LYS 10
+ 54 PHE 48 MET 44
+ 55 ALA 50 LEU 13
+ 56 ALA 50 LEU 45
+ 57 ASN 55 GLU 16
+ 58 GLU 59 ASN 55
+ 59 MET 60 ARG 52
+ 60 VAL 61 SER 19
+ 61 VAL 61 ASN 55
+ 62 TYR 62 LEU 45
+ 63 TYR 62 ARG 52
+ 64 CYS 63 LEU 13
+ 65 CYS 63 GLU 16
+ 66 CYS 63 VAL 51
+ 67 CYS 63 THR 53
+ 68 LEU 64 LYS 10
+ 69 LEU 64 LEU 13
+ 70 LEU 64 LYS 14
+ 71 LEU 64 ALA 50
+ 72 PRO 65 VAL 51
+intinname
+1aoy_csa_GB000.int
+
+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
+GLN 2 3.800 0.000 0.000 2.240 134.341 -124.887
+GLU 3 3.800 85.088 0.000 2.254 145.984 -119.712
+GLU 4 3.800 85.088 -180.000 2.254 165.761 -119.383
+LEU 5 3.800 100.862 61.029 1.939 150.012 -43.998
+VAL 6 3.800 85.042 60.101 1.410 143.527 -76.712
+LYS 7 3.800 98.415 51.719 2.541 102.244 -53.662
+ALA 8 3.800 89.333 43.772 0.743 124.673 -73.856
+PHE 9 3.800 93.002 47.600 2.299 145.839 -17.616
+LYS 10 3.800 95.761 50.088 2.541 145.353 -103.968
+ALA 11 3.800 90.825 42.865 0.743 126.329 -72.874
+LEU 12 3.800 94.796 50.779 1.939 145.616 -102.635
+LEU 13 3.800 90.765 52.347 1.939 135.062 -104.680
+LYS 14 3.800 94.712 44.257 2.541 153.069 -110.877
+GLU 15 3.800 89.364 54.034 2.254 143.083 -101.827
+GLU 16 3.800 87.833 65.911 2.254 143.650 -140.617
+LYS 17 3.800 101.146 -136.156 2.541 132.944 -50.123
+PHE 18 3.800 108.949 108.066 2.299 142.643 176.338
+SER 19 3.800 115.328 84.879 1.150 120.744 -81.597
+SER 20 3.800 97.388 -174.849 1.150 122.149 -92.963
+GLN 21 3.800 145.229 19.035 2.240 122.899 -94.618
+GLY 22 3.800 96.167 -102.179 0.000 0.000 0.000
+GLU 23 3.800 87.708 52.129 2.254 144.881 -71.230
+ILE 24 3.800 93.813 60.495 1.776 129.903 -67.944
+VAL 25 3.800 89.196 36.496 1.410 137.929 -68.865
+ALA 26 3.800 90.061 64.876 0.743 127.392 -75.856
+ALA 27 3.800 92.711 37.778 0.743 125.959 -73.533
+LEU 28 3.800 93.953 60.852 1.939 144.428 -118.273
+GLN 29 3.800 89.639 49.049 2.240 146.235 -107.818
+GLU 30 3.800 87.187 61.120 2.254 145.032 -115.829
+GLN 31 3.800 91.109 44.322 2.240 149.438 -92.025
+GLY 32 3.800 94.394 56.746 0.000 0.000 0.000
+PHE 33 3.800 110.834 -80.743 2.299 139.568 176.940
+ASP 34 3.800 118.883 119.108 1.709 145.744 -151.055
+ASN 35 3.800 90.156 171.891 1.684 165.457 -24.707
+ILE 36 3.800 99.786 74.292 1.776 171.076 -2.676
+ASN 37 3.800 134.742 106.179 1.684 111.842 -90.686
+GLN 38 3.800 141.528 154.314 2.240 141.482 -55.701
+SER 39 3.800 90.276 -83.188 1.150 149.270 -72.325
+LYS 40 3.800 92.229 49.958 2.541 169.764 -115.140
+VAL 41 3.800 90.983 50.412 1.410 143.767 -77.293
+SER 42 3.800 95.311 43.548 1.150 110.306 -77.022
+ARG 43 3.800 89.235 46.977 3.020 137.190 -80.014
+MET 44 3.800 92.375 48.901 2.142 153.603 -103.522
+LEU 45 3.800 90.668 48.245 1.939 148.604 -94.635
+THR 46 3.800 91.224 54.604 1.393 139.687 -84.515
+LYS 47 3.800 92.734 37.794 2.541 125.280 -22.637
+PHE 48 3.800 96.336 49.291 2.299 139.267 -136.897
+GLY 49 3.800 92.128 34.111 0.000 0.000 0.000
+ALA 50 3.800 104.355 -126.423 0.743 149.390 -68.581
+VAL 51 3.800 123.753 -177.197 1.410 150.382 -108.385
+ARG 52 3.800 134.004 -142.309 3.020 169.545 -60.351
+THR 53 3.800 109.931 -128.122 1.393 146.483 -104.053
+ARG 54 3.800 141.590 160.792 3.020 137.298 -86.171
+ASN 55 3.800 111.584 -96.038 1.684 109.666 -76.240
+ALA 56 3.800 130.331 -155.911 0.743 128.684 -76.112
+LYS 57 3.800 91.279 -62.702 2.541 133.320 -146.864
+MET 58 3.800 95.511 40.432 2.142 121.009 -125.157
+GLU 59 3.800 91.794 -102.279 2.254 170.731 -151.508
+MET 60 3.800 112.439 150.822 2.142 160.522 122.577
+VAL 61 3.800 100.366 -126.173 1.410 150.183 -98.626
+TYR 62 3.800 136.018 157.820 2.484 163.623 129.853
+CYS 63 3.800 116.166 -93.286 1.237 121.668 -77.637
+LEU 64 3.800 138.758 163.693 1.939 167.831 30.516
+PRO 65 3.800 124.430 -106.601 1.345 99.123 -107.923
+ALA 66 3.800 124.679 -154.465 0.743 64.215 12.653
+D 67 3.800 124.679 -180.000 0.000 0.000 0.000
+
+
+********************************************************************************
+ Processor 0: end reading molecular data.
+********************************************************************************
+
+
+Energy minimization of multiple conformations calculation.
+
+********************************************************************************
+
+
+Conformation # 1
+
+Virtual-chain energies:
+
+EVDW= -1.714345E+02 WEIGHT= 1.352790D+00 (SC-SC)
+EVDW2= 1.940496E+02 WEIGHT= 1.593040D+00 (SC-p)
+EES= -4.269439E+02 WEIGHT= 7.153400D-01 (p-p)
+EVDWPP= -1.218426E+02 WEIGHT= 1.137100D-01 (p-p VDW)
+ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
+EBE= -1.139677E+02 WEIGHT= 1.138730D+00 (bending)
+ESC= 1.086007E+02 WEIGHT= 1.625800D-01 (SC local)
+ETORS= 7.419207E+01 WEIGHT= 1.985990D+00 (torsional)
+ETORSD= 1.755388E+00 WEIGHT= 1.570690D+00 (double torsional)
+EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
+ECORR4= -3.313378E+02 WEIGHT= 4.288700D-01 (multi-body)
+ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
+ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
+EELLO= -2.686664E+01 WEIGHT= 1.603600D-01 (electrostatic-local)
+ETURN3= 9.366035E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
+ETURN4= -6.391963E+00 WEIGHT= 6.623000D-01 (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)
+UCONST= 0.000000E+00 (Constraint energy)
+ETOT= -1.966882E+02 (total)
+RMS deviation from the reference structure: 9.675
+ % of native contacts: 40.278
+ % of nonnative contacts: 64.634
+ contact order: 0.163
+
+Conformation # 2
+
+Virtual-chain energies:
+
+EVDW= -1.493158E+02 WEIGHT= 1.352790D+00 (SC-SC)
+EVDW2= 1.983670E+02 WEIGHT= 1.593040D+00 (SC-p)
+EES= -4.302510E+02 WEIGHT= 7.153400D-01 (p-p)
+EVDWPP= -1.260843E+02 WEIGHT= 1.137100D-01 (p-p VDW)
+ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
+EBE= -1.157731E+02 WEIGHT= 1.138730D+00 (bending)
+ESC= 9.296781E+01 WEIGHT= 1.625800D-01 (SC local)
+ETORS= 7.031734E+01 WEIGHT= 1.985990D+00 (torsional)
+ETORSD= 1.823315E+00 WEIGHT= 1.570690D+00 (double torsional)
+EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
+ECORR4= -3.346633E+02 WEIGHT= 4.288700D-01 (multi-body)
+ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
+ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
+EELLO= -1.904348E+01 WEIGHT= 1.603600D-01 (electrostatic-local)
+ETURN3= 9.020244E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
+ETURN4= -5.002635E+00 WEIGHT= 6.623000D-01 (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)
+UCONST= 0.000000E+00 (Constraint energy)
+ETOT= -1.800081E+02 (total)
+RMS deviation from the reference structure: 6.562
+ % of native contacts: 38.889
+ % of nonnative contacts: 62.667
+ contact order: 0.180
+
+Conformation # 3
+
+Virtual-chain energies:
+
+EVDW= -1.707402E+02 WEIGHT= 1.352790D+00 (SC-SC)
+EVDW2= 1.931157E+02 WEIGHT= 1.593040D+00 (SC-p)
+EES= -4.222180E+02 WEIGHT= 7.153400D-01 (p-p)
+EVDWPP= -1.275709E+02 WEIGHT= 1.137100D-01 (p-p VDW)
+ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
+EBE= -1.161719E+02 WEIGHT= 1.138730D+00 (bending)
+ESC= 9.745799E+01 WEIGHT= 1.625800D-01 (SC local)
+ETORS= 7.131355E+01 WEIGHT= 1.985990D+00 (torsional)
+ETORSD= 2.037032E+00 WEIGHT= 1.570690D+00 (double torsional)
+EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
+ECORR4= -3.285407E+02 WEIGHT= 4.288700D-01 (multi-body)
+ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
+ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
+EELLO= -2.040810E+01 WEIGHT= 1.603600D-01 (electrostatic-local)
+ETURN3= 9.077850E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
+ETURN4= -4.236616E+00 WEIGHT= 6.623000D-01 (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)
+UCONST= 0.000000E+00 (Constraint energy)
+ETOT= -2.053028E+02 (total)
+RMS deviation from the reference structure: 10.007
+ % of native contacts: 38.889
+ % of nonnative contacts: 65.000
+ contact order: 0.176
+
+Conformation # 4
+
+Virtual-chain energies:
+
+EVDW= -1.514455E+02 WEIGHT= 1.352790D+00 (SC-SC)
+EVDW2= 1.868166E+02 WEIGHT= 1.593040D+00 (SC-p)
+EES= -4.042560E+02 WEIGHT= 7.153400D-01 (p-p)
+EVDWPP= -1.192392E+02 WEIGHT= 1.137100D-01 (p-p VDW)
+ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
+EBE= -1.082114E+02 WEIGHT= 1.138730D+00 (bending)
+ESC= 8.943898E+01 WEIGHT= 1.625800D-01 (SC local)
+ETORS= 6.695859E+01 WEIGHT= 1.985990D+00 (torsional)
+ETORSD= 2.777423E+00 WEIGHT= 1.570690D+00 (double torsional)
+EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
+ECORR4= -3.164417E+02 WEIGHT= 4.288700D-01 (multi-body)
+ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
+ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
+EELLO= -1.536936E+01 WEIGHT= 1.603600D-01 (electrostatic-local)
+ETURN3= 8.732542E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
+ETURN4= -3.763768E+00 WEIGHT= 6.623000D-01 (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)
+UCONST= 0.000000E+00 (Constraint energy)
+ETOT= -1.746803E+02 (total)
+RMS deviation from the reference structure: 3.802
+ % of native contacts: 43.056
+ % of nonnative contacts: 58.667
+ contact order: 0.144
+
+Conformation # 5
+
+Virtual-chain energies:
+
+EVDW= -1.666488E+02 WEIGHT= 1.352790D+00 (SC-SC)
+EVDW2= 1.875893E+02 WEIGHT= 1.593040D+00 (SC-p)
+EES= -4.080298E+02 WEIGHT= 7.153400D-01 (p-p)
+EVDWPP= -1.297724E+02 WEIGHT= 1.137100D-01 (p-p VDW)
+ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
+EBE= -1.137790E+02 WEIGHT= 1.138730D+00 (bending)
+ESC= 1.033169E+02 WEIGHT= 1.625800D-01 (SC local)
+ETORS= 7.246787E+01 WEIGHT= 1.985990D+00 (torsional)
+ETORSD= 1.602303E+00 WEIGHT= 1.570690D+00 (double torsional)
+EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
+ECORR4= -3.178305E+02 WEIGHT= 4.288700D-01 (multi-body)
+ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
+ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
+EELLO= -1.929735E+01 WEIGHT= 1.603600D-01 (electrostatic-local)
+ETURN3= 8.891542E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
+ETURN4= -2.612613E+00 WEIGHT= 6.623000D-01 (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)
+UCONST= 0.000000E+00 (Constraint energy)
+ETOT= -1.906821E+02 (total)
+RMS deviation from the reference structure: 6.427
+ % of native contacts: 43.056
+ % of nonnative contacts: 60.256
+ contact order: 0.162
+
+Conformation # 6
+
+Virtual-chain energies:
+
+EVDW= -1.546360E+02 WEIGHT= 1.352790D+00 (SC-SC)
+EVDW2= 1.857241E+02 WEIGHT= 1.593040D+00 (SC-p)
+EES= -4.101837E+02 WEIGHT= 7.153400D-01 (p-p)
+EVDWPP= -1.183912E+02 WEIGHT= 1.137100D-01 (p-p VDW)
+ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
+EBE= -1.123219E+02 WEIGHT= 1.138730D+00 (bending)
+ESC= 1.085884E+02 WEIGHT= 1.625800D-01 (SC local)
+ETORS= 7.236001E+01 WEIGHT= 1.985990D+00 (torsional)
+ETORSD= 2.444314E+00 WEIGHT= 1.570690D+00 (double torsional)
+EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
+ECORR4= -3.197826E+02 WEIGHT= 4.288700D-01 (multi-body)
+ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
+ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
+EELLO= -1.579700E+01 WEIGHT= 1.603600D-01 (electrostatic-local)
+ETURN3= 9.110854E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
+ETURN4= -1.739272E+00 WEIGHT= 6.623000D-01 (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)
+UCONST= 0.000000E+00 (Constraint energy)
+ETOT= -1.700218E+02 (total)
+RMS deviation from the reference structure: 9.167
+ % of native contacts: 44.444
+ % of nonnative contacts: 52.941
+ contact order: 0.110
+
+Conformation # 7
+
+Virtual-chain energies:
+
+EVDW= -1.698171E+02 WEIGHT= 1.352790D+00 (SC-SC)
+EVDW2= 1.928529E+02 WEIGHT= 1.593040D+00 (SC-p)
+EES= -4.200983E+02 WEIGHT= 7.153400D-01 (p-p)
+EVDWPP= -1.305715E+02 WEIGHT= 1.137100D-01 (p-p VDW)
+ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
+EBE= -1.176127E+02 WEIGHT= 1.138730D+00 (bending)
+ESC= 9.744866E+01 WEIGHT= 1.625800D-01 (SC local)
+ETORS= 7.119174E+01 WEIGHT= 1.985990D+00 (torsional)
+ETORSD= 1.960972E+00 WEIGHT= 1.570690D+00 (double torsional)
+EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
+ECORR4= -3.266852E+02 WEIGHT= 4.288700D-01 (multi-body)
+ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
+ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
+EELLO= -2.020486E+01 WEIGHT= 1.603600D-01 (electrostatic-local)
+ETURN3= 9.050305E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
+ETURN4= -4.341460E+00 WEIGHT= 6.623000D-01 (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)
+UCONST= 0.000000E+00 (Constraint energy)
+ETOT= -2.050070E+02 (total)
+RMS deviation from the reference structure: 10.057
+ % of native contacts: 38.889
+ % of nonnative contacts: 64.557
+ contact order: 0.168
+
+Conformation # 8
+
+Virtual-chain energies:
+
+EVDW= -1.632988E+02 WEIGHT= 1.352790D+00 (SC-SC)
+EVDW2= 1.891574E+02 WEIGHT= 1.593040D+00 (SC-p)
+EES= -4.212036E+02 WEIGHT= 7.153400D-01 (p-p)
+EVDWPP= -1.209150E+02 WEIGHT= 1.137100D-01 (p-p VDW)
+ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
+EBE= -1.171588E+02 WEIGHT= 1.138730D+00 (bending)
+ESC= 1.120485E+02 WEIGHT= 1.625800D-01 (SC local)
+ETORS= 7.143479E+01 WEIGHT= 1.985990D+00 (torsional)
+ETORSD= 2.221238E+00 WEIGHT= 1.570690D+00 (double torsional)
+EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
+ECORR4= -3.284617E+02 WEIGHT= 4.288700D-01 (multi-body)
+ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
+ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
+EELLO= -1.839208E+01 WEIGHT= 1.603600D-01 (electrostatic-local)
+ETURN3= 9.195248E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
+ETURN4= -3.895892E+00 WEIGHT= 6.623000D-01 (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)
+UCONST= 0.000000E+00 (Constraint energy)
+ETOT= -1.957174E+02 (total)
+RMS deviation from the reference structure: 10.345
+ % of native contacts: 41.667
+ % of nonnative contacts: 59.459
+ contact order: 0.150
+
+Conformation # 9
+
+Virtual-chain energies:
+
+EVDW= -1.842649E+02 WEIGHT= 1.352790D+00 (SC-SC)
+EVDW2= 1.946521E+02 WEIGHT= 1.593040D+00 (SC-p)
+EES= -4.147549E+02 WEIGHT= 7.153400D-01 (p-p)
+EVDWPP= -1.357181E+02 WEIGHT= 1.137100D-01 (p-p VDW)
+ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
+EBE= -1.103618E+02 WEIGHT= 1.138730D+00 (bending)
+ESC= 1.246110E+02 WEIGHT= 1.625800D-01 (SC local)
+ETORS= 7.078721E+01 WEIGHT= 1.985990D+00 (torsional)
+ETORSD= 3.072519E+00 WEIGHT= 1.570690D+00 (double torsional)
+EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
+ECORR4= -3.218692E+02 WEIGHT= 4.288700D-01 (multi-body)
+ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
+ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
+EELLO= -2.137440E+01 WEIGHT= 1.603600D-01 (electrostatic-local)
+ETURN3= 8.972895E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
+ETURN4= -2.513519E+00 WEIGHT= 6.623000D-01 (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)
+UCONST= 0.000000E+00 (Constraint energy)
+ETOT= -2.030506E+02 (total)
+RMS deviation from the reference structure: 2.958
+ % of native contacts: 68.056
+ % of nonnative contacts: 45.556
+ contact order: 0.201
+
+Conformation # 10
+
+Virtual-chain energies:
+
+EVDW= -1.575336E+02 WEIGHT= 1.352790D+00 (SC-SC)
+EVDW2= 1.994407E+02 WEIGHT= 1.593040D+00 (SC-p)
+EES= -4.272258E+02 WEIGHT= 7.153400D-01 (p-p)
+EVDWPP= -1.202874E+02 WEIGHT= 1.137100D-01 (p-p VDW)
+ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
+EBE= -1.168812E+02 WEIGHT= 1.138730D+00 (bending)
+ESC= 9.417925E+01 WEIGHT= 1.625800D-01 (SC local)
+ETORS= 7.269643E+01 WEIGHT= 1.985990D+00 (torsional)
+ETORSD= 8.875898E-01 WEIGHT= 1.570690D+00 (double torsional)
+EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
+ECORR4= -3.320767E+02 WEIGHT= 4.288700D-01 (multi-body)
+ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
+ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
+EELLO= -2.331664E+01 WEIGHT= 1.603600D-01 (electrostatic-local)
+ETURN3= 9.195830E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
+ETURN4= -1.299273E+00 WEIGHT= 6.623000D-01 (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)
+UCONST= 0.000000E+00 (Constraint energy)
+ETOT= -1.785618E+02 (total)
+RMS deviation from the reference structure: 8.792
+ % of native contacts: 45.833
+ % of nonnative contacts: 56.000
+ contact order: 0.163
+CG processor 0 is finishing work.
+ Total wall clock time 0.515625000000000 sec
--- /dev/null
+# WSC WSCP WELEC WANG WSCLOC WTOR WTORD WCORR WCORR5 WCORR6 WEL_LOC WTURN3 WTURN4 WTURN6 SCAL14 WSTRAIN WBOND WVDWPP WSCCOR
+# 1.3528E+00 1.5930E+00 7.1534E-01 1.1387E+00 1.6258E-01 1.9860E+00 1.5707E+00 4.2887E-01 0.0000E+00 0.0000E+00 1.6036E-01 1.6872E+00 6.6230E-01 0.0000E+00 0.0000E+00 4.0000E-01 1.0000E+00 1.0000E+00 1.1371E-01 0.0000E+00
+# EVDW SC-SC EVDW2 SC-p EES p-p EBE bend ESC SCloc ETORS ETORSD ECORR4 ECORR5 ECORR6 EELLO ETURN3 ETURN4 ETURN6 UCONST EVDW2_14 EHPB ESTR EVDWPP ESCCOR ETOT total RMSD nat.contact nnt.contact
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+ 2 -149.316 198.367 -430.251 -115.773 92.968 70.317 1.823 -334.663 0.000 0.000 -19.043 90.202 -5.003 0.000 0.000 0.000 0.000 0.000 -126.084 0.000 -180.008 6.562 0.389 0.627 0.180
+ 3 -170.740 193.116 -422.218 -116.172 97.458 71.314 2.037 -328.541 0.000 0.000 -20.408 90.778 -4.237 0.000 0.000 0.000 0.000 0.000 -127.571 0.000 -205.303 10.007 0.389 0.650 0.176
+ 4 -151.446 186.817 -404.256 -108.211 89.439 66.959 2.777 -316.442 0.000 0.000 -15.369 87.325 -3.764 0.000 0.000 0.000 0.000 0.000 -119.239 0.000 -174.680 3.802 0.431 0.587 0.144
+ 5 -166.649 187.589 -408.030 -113.779 103.317 72.468 1.602 -317.830 0.000 0.000 -19.297 88.915 -2.613 0.000 0.000 0.000 0.000 0.000 -129.772 0.000 -190.682 6.427 0.431 0.603 0.162
+ 6 -154.636 185.724 -410.184 -112.322 108.588 72.360 2.444 -319.783 0.000 0.000 -15.797 91.109 -1.739 0.000 0.000 0.000 0.000 0.000 -118.391 0.000 -170.022 9.167 0.444 0.529 0.110
+ 7 -169.817 192.853 -420.098 -117.613 97.449 71.192 1.961 -326.685 0.000 0.000 -20.205 90.503 -4.341 0.000 0.000 0.000 0.000 0.000 -130.572 0.000 -205.007 10.057 0.389 0.646 0.168
+ 8 -163.299 189.157 -421.204 -117.159 112.048 71.435 2.221 -328.462 0.000 0.000 -18.392 91.952 -3.896 0.000 0.000 0.000 0.000 0.000 -120.915 0.000 -195.717 10.345 0.417 0.595 0.150
+ 9 -184.265 194.652 -414.755 -110.362 124.611 70.787 3.073 -321.869 0.000 0.000 -21.374 89.729 -2.514 0.000 0.000 0.000 0.000 0.000 -135.718 0.000 -203.051 2.958 0.681 0.456 0.201
+ 10 -157.534 199.441 -427.226 -116.881 94.179 72.696 0.888 -332.077 0.000 0.000 -23.317 91.958 -1.299 0.000 0.000 0.000 0.000 0.000 -120.287 0.000 -178.562 8.792 0.458 0.560 0.163
--- /dev/null
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--- /dev/null
+# WSC WSCP WELEC WANG WSCLOC WTOR WTORD WCORR WCORR5 WCORR6 WEL_LOC WTURN3 WTURN4 WTURN6 SCAL14 WSTRAIN WBOND WVDWPP WSCCOR
+# EVDW SC-SC EVDW2 SC-p EES p-p EBE bend ESC SCloc ETORS ETORSD ECORR4 ECORR5 ECORR6 EELLO ETURN3 ETURN4 ETURN6 UCONST EVDW2_14 EHPB ESTR EVDWPP ESCCOR ETOT total RMSD nat.contact nnt.contact cont.order
+ 1 -171.434 194.050 -426.944 -113.968 108.601 74.192 1.755 -331.338 0.000 0.000 -26.867 93.660 -6.392 0.000 0.000 0.000 0.000 0.000 -121.843 0.000 -196.688 9.675 0.403 0.646 0.163
+ 2 -149.316 198.367 -430.251 -115.773 92.968 70.317 1.823 -334.663 0.000 0.000 -19.043 90.202 -5.003 0.000 0.000 0.000 0.000 0.000 -126.084 0.000 -180.008 6.562 0.389 0.627 0.180
+ 3 -170.740 193.116 -422.218 -116.172 97.458 71.314 2.037 -328.541 0.000 0.000 -20.408 90.778 -4.237 0.000 0.000 0.000 0.000 0.000 -127.571 0.000 -205.303 10.007 0.389 0.650 0.176
+ 4 -151.446 186.817 -404.256 -108.211 89.439 66.959 2.777 -316.442 0.000 0.000 -15.369 87.325 -3.764 0.000 0.000 0.000 0.000 0.000 -119.239 0.000 -174.680 3.802 0.431 0.587 0.144
+ 5 -166.649 187.589 -408.030 -113.779 103.317 72.468 1.602 -317.830 0.000 0.000 -19.297 88.915 -2.613 0.000 0.000 0.000 0.000 0.000 -129.772 0.000 -190.682 6.427 0.431 0.603 0.162
+ 6 -154.636 185.724 -410.184 -112.322 108.588 72.360 2.444 -319.783 0.000 0.000 -15.797 91.109 -1.739 0.000 0.000 0.000 0.000 0.000 -118.391 0.000 -170.022 9.167 0.444 0.529 0.110
+ 7 -169.817 192.853 -420.098 -117.613 97.449 71.192 1.961 -326.685 0.000 0.000 -20.205 90.503 -4.341 0.000 0.000 0.000 0.000 0.000 -130.572 0.000 -205.007 10.057 0.389 0.646 0.168
+ 8 -163.299 189.157 -421.204 -117.159 112.048 71.435 2.221 -328.462 0.000 0.000 -18.392 91.952 -3.896 0.000 0.000 0.000 0.000 0.000 -120.915 0.000 -195.717 10.345 0.417 0.595 0.150
+ 9 -184.265 194.652 -414.755 -110.362 124.611 70.787 3.073 -321.869 0.000 0.000 -21.374 89.729 -2.514 0.000 0.000 0.000 0.000 0.000 -135.718 0.000 -203.051 2.958 0.681 0.456 0.201
+ 10 -157.534 199.441 -427.226 -116.881 94.179 72.696 0.888 -332.077 0.000 0.000 -23.317 91.958 -1.299 0.000 0.000 0.000 0.000 0.000 -120.287 0.000 -178.562 8.792 0.458 0.560 0.163
--- /dev/null
+1aoy
+SEED=-3059743 MULTCONF RESCALE_MODE=0 OVERLAP NOSEARCHSC PDBREF MINIMIZE
+MAXMIN=2000 MAXFUN=3000
+WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873 &
+WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000 &
+WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000 &
+WVDWPP=0.11371 WHPB=1.00000 WSCCOR=0.00000 &
+CUTOFF=7.00000 WCORR4=0.00000
+native.pdb
+67
+ D GLN GLU GLU LEU VAL LYS ALA PHE LYS ALA LEU LEU LYS GLU GLU LYS PHE SER SER
+ GLN GLY GLU ILE VAL ALA ALA LEU GLN GLU GLN GLY PHE ASP ASN ILE ASN GLN SER LYS
+ VAL SER ARG MET LEU THR LYS PHE GLY ALA VAL ARG THR ARG ASN ALA LYS MET GLU MET
+ VAL TYR CYS LEU PRO ALA D
+0
+0
+1aoy_csa_GB000.int
--- /dev/null
+--------------------------------------------------------------------------------
+ FILE ASSIGNMENT
+--------------------------------------------------------------------------------
+ Input file : 1aoy_min.inp
+ Output file : 1aoy_min.out_GB000
+
+ Sidechain potential file :
+ /users/czarek/UNRES/GIT/unres/PARAM/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-
+ 10-8k
+ SCp potential file : /users/czarek/UNRES/GIT/unres/PARAM/scp.parm
+ Electrostatic potential file :
+ /users/czarek/UNRES/GIT/unres/PARAM/electr_631Gdp.parm
+ Cumulant coefficient file :
+ /users/czarek/UNRES/GIT/unres/PARAM/fourier_opt.parm.1igd_hc_iter3_3
+ Torsional parameter file :
+ /users/czarek/UNRES/GIT/unres/PARAM/torsion_631Gdp.parm
+ Double torsional parameter file :
+ /users/czarek/UNRES/GIT/unres/PARAM/torsion_double_631Gdp.parm
+ SCCOR parameter file : /users/czarek/UNRES/GIT/unres/PARAM/sccor_pdb_shelly.dat
+ Bond & inertia constant file : /users/czarek/UNRES/GIT/unres/PARAM/bond.parm
+ Bending parameter file :
+ /users/czarek/UNRES/GIT/unres/PARAM/thetaml.5parm
+ Rotamer parameter file :
+ /users/czarek/UNRES/GIT/unres/PARAM/scgauss.parm
+ Threading database :
+ /users/czarek/UNRES/GIT/unres/PARAM/patterns.cart
+--------------------------------------------------------------------------------
+********************************************************************************
+United-residue force field calculation - parallel job.
+********************************************************************************
+ ### LAST MODIFIED 03/28/12 23:29 by czarek
+ ++++ Compile info ++++
+ Version 3.1 build 28
+ compiled Fri Oct 5 14:23:25 2012
+ compiled by czarek@piasek3
+ OS name: Linux
+ OS release: 2.6.32-42-generic
+ OS version: #96-Ubuntu SMP Wed Aug 15 19:37:37 UTC 2012
+ flags:
+ INSTALL_DIR = /users/software/mpich-1.2.7p1_int...
+ FC= ifort
+ OPT = -O3 -ip -w
+ FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include
+ FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)...
+ FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include
+ FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report ...
+ LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdr...
+ ARCH = LINUX
+ PP = /lib/cpp -P
+ object = unres.o arcos.o cartprint.o chainbuild...
+ GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES ...
+ GAB: BIN = ../../../bin/unres/MD/unres_ifort_MP...
+ E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNR...
+ E0LL2Y: BIN = ../../../bin/unres/MD/unres_ifort...
+ ++++ End of compile info ++++
+
+Potential is GB , exponents are 6 12
+
+Disulfide bridge parameters:
+S-S bridge energy: -5.50
+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(4)= 0 0 -46
+ -45086
+ ran_num 6.422640197456531E-013
+RMSDBC = 3.0
+RMSDBC1 = 0.5
+RMSDBC1MAX = 1.5
+DRMS = 0.1
+RMSDBCM = 3.0
+Time limit (min): 960.0
+ RESCALE_MODE 0
+Library routine used to diagonalize matrices.
+
+********************************************************************************
+ Options in energy minimization:
+********************************************************************************
+MaxMin: 2000 MaxFun: 3000MinMin: 2000 MinFun: 2000 TolF: 1.00000E-02 RTolF: 1.00000E-04
+
+Energy-term weights (unscaled):
+
+WSCC= 1.352790 (SC-SC)
+WSCP= 1.593040 (SC-p)
+WELEC= 0.715340 (p-p electr)
+WVDWPP= 0.113710 (p-p VDW)
+WBOND= 1.000000 (stretching)
+WANG= 1.138730 (bending)
+WSCLOC= 0.162580 (SC local)
+WTOR= 1.985990 (torsional)
+WTORD= 1.570690 (double torsional)
+WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
+WEL_LOC= 0.160360 (multi-body 3-rd order)
+WCORR4= 0.428870 (multi-body 4th order)
+WCORR5= 0.000000 (multi-body 5th order)
+WCORR6= 0.000000 (multi-body 6th order)
+WSCCOR= 0.000000 (back-scloc correlation)
+WTURN3= 1.687220 (turns, 3rd order)
+WTURN4= 0.662300 (turns, 4th order)
+WTURN6= 0.000000 (turns, 6th order)
+
+Hydrogen-bonding correlation between contact pairs of peptide groups
+
+Scaling factor of 1,4 SC-p interactions: 0.400
+General scaling factor of SC-p interactions: 1.000
+
+Energy-term weights (scaled):
+
+WSCC= 1.352790 (SC-SC)
+WSCP= 1.593040 (SC-p)
+WELEC= 0.715340 (p-p electr)
+WVDWPP= 0.113710 (p-p VDW)
+WBOND= 1.000000 (stretching)
+WANG= 1.138730 (bending)
+WSCLOC= 0.162580 (SC local)
+WTOR= 1.985990 (torsional)
+WTORD= 1.570690 (double torsional)
+WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
+WEL_LOC= 0.160360 (multi-body 3-rd order)
+WCORR4= 0.428870 (multi-body 4th order)
+WCORR5= 0.000000 (multi-body 5th order)
+WCORR6= 0.000000 (multi-body 6th order)
+WSCCOR= 0.000000 (back-scloc correlatkion)
+WTURN3= 1.687220 (turns, 3rd order)
+WTURN4= 0.662300 (turns, 4th order)
+WTURN6= 0.000000 (turns, 6th order)
+ Reference temperature for weights calculation: 300.000000000000
+ 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 SS_DEPTH -7.39571661678271
+ HT 0.000000000000000E+000
+PDB data will be read from file native.pdb
+ Nres: 66
+Backbone and SC coordinates as read from the PDB
+ 1 21 D -16.309 1.688 -2.582 -16.309 1.688 -2.582
+ 2 13 GLN -14.237 -0.233 0.024 -13.329 -2.478 -1.370
+ 3 15 GLU -13.142 3.240 1.229 -15.062 5.248 0.948
+ 4 15 GLU -11.070 1.319 3.835 -11.736 1.182 6.069
+ 5 5 LEU -8.746 -0.695 1.565 -8.382 -2.246 0.216
+ 6 6 VAL -7.565 2.726 0.297 -8.204 3.623 -0.690
+ 7 19 LYS -6.781 4.350 3.703 -8.097 3.632 6.171
+ 8 9 ALA -5.100 1.133 4.800 -5.457 0.459 4.842
+ 9 3 PHE -3.074 0.840 1.534 -2.216 0.062 -1.209
+ 10 19 LYS -1.718 4.432 1.598 -2.926 6.261 0.150
+ 11 9 ALA -1.008 4.156 5.359 -1.530 4.006 5.894
+ 12 5 LEU 0.932 0.838 5.078 -0.091 -0.942 5.176
+ 13 5 LEU 3.201 2.333 2.390 2.359 2.035 0.462
+ 14 19 LYS 3.722 5.651 4.228 2.011 8.138 3.572
+ 15 15 GLU 4.889 3.695 7.339 3.014 2.255 8.839
+ 16 15 GLU 7.952 2.536 5.280 9.227 5.009 4.955
+ 17 19 LYS 8.107 -1.170 6.208 6.887 -3.146 8.081
+ 18 3 PHE 6.988 -3.256 3.193 4.409 -3.311 4.506
+ 19 12 SER 9.713 -4.027 0.642 10.555 -4.936 0.987
+ 20 12 SER 7.481 -5.760 -1.956 7.823 -6.965 -1.668
+ 21 13 GLN 3.881 -6.254 -3.192 3.908 -6.241 -6.014
+ 22 10 GLY 3.381 -9.715 -1.630 3.381 -9.715 -1.630
+ 23 15 GLU 4.541 -8.211 1.698 7.003 -7.296 2.662
+ 24 4 ILE 1.687 -5.642 1.826 1.369 -3.998 0.782
+ 25 6 VAL -0.672 -8.266 0.268 -0.625 -9.096 -0.962
+ 26 9 ALA -0.311 -10.449 3.388 0.314 -10.853 3.556
+ 27 9 ALA -0.285 -7.406 5.737 0.146 -6.785 5.638
+ 28 5 LEU -3.787 -6.236 4.693 -3.728 -4.706 3.209
+ 29 13 GLN -5.111 -9.810 5.218 -4.750 -11.659 3.241
+ 30 15 GLU -4.063 -9.457 8.886 -1.800 -10.677 9.444
+ 31 13 GLN -5.556 -5.922 9.050 -4.273 -3.666 8.295
+ 32 10 GLY -9.043 -7.028 7.983 -9.043 -7.028 7.983
+ 33 3 PHE -9.236 -7.443 4.186 -8.648 -4.530 4.349
+ 34 16 ASP -10.085 -10.878 2.746 -10.576 -11.938 4.336
+ 35 14 ASN -10.366 -9.355 -0.749 -11.669 -8.620 -2.061
+ 36 4 ILE -6.666 -8.815 -1.521 -5.735 -7.527 -0.740
+ 37 14 ASN -4.112 -10.531 -3.790 -5.331 -10.719 -5.404
+ 38 13 GLN -0.839 -9.851 -5.697 1.438 -11.095 -6.768
+ 39 12 SER -2.831 -8.353 -8.619 -3.400 -8.824 -9.661
+ 40 19 LYS -4.847 -6.064 -6.268 -7.573 -6.010 -5.771
+ 41 6 VAL -1.629 -4.811 -4.621 -0.876 -5.364 -3.479
+ 42 12 SER 0.308 -4.380 -7.908 0.239 -5.402 -8.672
+ 43 18 ARG -2.731 -2.580 -9.403 -6.011 -4.224 -10.572
+ 44 2 MET -3.067 -0.279 -6.357 -4.807 -0.653 -4.435
+ 45 5 LEU 0.702 0.517 -6.486 2.219 -0.659 -5.555
+ 46 11 THR 0.427 1.623 -10.137 0.605 0.736 -11.300
+ 47 19 LYS -3.011 3.276 -9.570 -5.552 3.837 -8.502
+ 48 3 PHE -2.009 5.280 -6.459 -3.886 4.123 -4.435
+ 49 10 GLY 1.542 5.816 -7.773 1.542 5.816 -7.773
+ 50 9 ALA 3.792 4.575 -4.952 3.646 3.966 -4.515
+ 51 6 VAL 7.622 4.751 -5.047 7.847 6.219 -5.021
+ 52 18 ARG 10.428 2.424 -3.849 11.262 -0.883 -4.920
+ 53 11 THR 12.904 4.377 -1.669 12.091 5.585 -1.446
+ 54 18 ARG 15.633 3.865 0.946 18.657 5.665 0.476
+ 55 14 ASN 14.264 4.252 4.509 13.957 2.420 5.346
+ 56 9 ALA 16.059 5.178 7.773 15.732 5.188 8.463
+ 57 19 LYS 18.245 2.019 7.568 17.066 1.010 9.995
+ 58 2 MET 18.831 2.221 3.772 21.357 2.292 4.155
+ 59 15 GLU 16.237 -0.535 3.103 15.774 -2.269 5.202
+ 60 2 MET 14.551 -0.156 -0.310 15.668 0.539 -1.836
+ 61 6 VAL 10.872 -0.175 0.734 10.898 -0.113 2.210
+ 62 8 TYR 7.591 1.054 -0.763 6.627 -0.936 -3.346
+ 63 1 CYS 6.468 4.552 0.283 7.523 5.455 0.202
+ 64 5 LEU 4.018 7.228 -0.855 1.922 7.134 -0.884
+ 65 20 PRO 5.035 10.521 -2.593 4.654 9.728 -3.703
+ 66 9 ALA 2.971 13.760 -2.518 3.081 14.361 -2.973
+ 67 21 D 3.988 17.053 -4.256 3.988 17.053 -4.256
+nsup= 65 nstart_sup= 2
+ ITEL
+ 1 21 0
+ 2 13 1
+ 3 15 1
+ 4 15 1
+ 5 5 1
+ 6 6 1
+ 7 19 1
+ 8 9 1
+ 9 3 1
+ 10 19 1
+ 11 9 1
+ 12 5 1
+ 13 5 1
+ 14 19 1
+ 15 15 1
+ 16 15 1
+ 17 19 1
+ 18 3 1
+ 19 12 1
+ 20 12 1
+ 21 13 1
+ 22 10 1
+ 23 15 1
+ 24 4 1
+ 25 6 1
+ 26 9 1
+ 27 9 1
+ 28 5 1
+ 29 13 1
+ 30 15 1
+ 31 13 1
+ 32 10 1
+ 33 3 1
+ 34 16 1
+ 35 14 1
+ 36 4 1
+ 37 14 1
+ 38 13 1
+ 39 12 1
+ 40 19 1
+ 41 6 1
+ 42 12 1
+ 43 18 1
+ 44 2 1
+ 45 5 1
+ 46 11 1
+ 47 19 1
+ 48 3 1
+ 49 10 1
+ 50 9 1
+ 51 6 1
+ 52 18 1
+ 53 11 1
+ 54 18 1
+ 55 14 1
+ 56 9 1
+ 57 19 1
+ 58 2 1
+ 59 15 1
+ 60 2 1
+ 61 6 1
+ 62 8 1
+ 63 1 1
+ 64 5 2
+ 65 20 1
+ 66 9 0
+ ns= 0 iss:
+Boundaries in phi angle sampling:
+D 1 -180.0 180.0
+GLN 2 -180.0 180.0
+GLU 3 -180.0 180.0
+GLU 4 -180.0 180.0
+LEU 5 -180.0 180.0
+VAL 6 -180.0 180.0
+LYS 7 -180.0 180.0
+ALA 8 -180.0 180.0
+PHE 9 -180.0 180.0
+LYS 10 -180.0 180.0
+ALA 11 -180.0 180.0
+LEU 12 -180.0 180.0
+LEU 13 -180.0 180.0
+LYS 14 -180.0 180.0
+GLU 15 -180.0 180.0
+GLU 16 -180.0 180.0
+LYS 17 -180.0 180.0
+PHE 18 -180.0 180.0
+SER 19 -180.0 180.0
+SER 20 -180.0 180.0
+GLN 21 -180.0 180.0
+GLY 22 -180.0 180.0
+GLU 23 -180.0 180.0
+ILE 24 -180.0 180.0
+VAL 25 -180.0 180.0
+ALA 26 -180.0 180.0
+ALA 27 -180.0 180.0
+LEU 28 -180.0 180.0
+GLN 29 -180.0 180.0
+GLU 30 -180.0 180.0
+GLN 31 -180.0 180.0
+GLY 32 -180.0 180.0
+PHE 33 -180.0 180.0
+ASP 34 -180.0 180.0
+ASN 35 -180.0 180.0
+ILE 36 -180.0 180.0
+ASN 37 -180.0 180.0
+GLN 38 -180.0 180.0
+SER 39 -180.0 180.0
+LYS 40 -180.0 180.0
+VAL 41 -180.0 180.0
+SER 42 -180.0 180.0
+ARG 43 -180.0 180.0
+MET 44 -180.0 180.0
+LEU 45 -180.0 180.0
+THR 46 -180.0 180.0
+LYS 47 -180.0 180.0
+PHE 48 -180.0 180.0
+GLY 49 -180.0 180.0
+ALA 50 -180.0 180.0
+VAL 51 -180.0 180.0
+ARG 52 -180.0 180.0
+THR 53 -180.0 180.0
+ARG 54 -180.0 180.0
+ASN 55 -180.0 180.0
+ALA 56 -180.0 180.0
+LYS 57 -180.0 180.0
+MET 58 -180.0 180.0
+GLU 59 -180.0 180.0
+MET 60 -180.0 180.0
+VAL 61 -180.0 180.0
+TYR 62 -180.0 180.0
+CYS 63 -180.0 180.0
+LEU 64 -180.0 180.0
+PRO 65 -180.0 180.0
+ALA 66 -180.0 180.0
+D 67 -180.0 180.0
+nsup= 65
+ nsup= 65 nstart_sup= 2 nstart_seq= 2
+ NZ_START= 2 NZ_END= 66
+ IZ_SC= 0
+ Contact order: 0.253316749585406
+ Shifting contacts: 2 2
+ 1 LEU 5 GLN 2
+ 2 LYS 7 GLU 4
+ 3 ALA 8 LEU 5
+ 4 ALA 11 ALA 8
+ 5 LEU 12 ALA 8
+ 6 LEU 13 PHE 9
+ 7 GLU 15 LEU 12
+ 8 PHE 18 LEU 12
+ 9 GLU 23 PHE 18
+ 10 GLU 23 SER 19
+ 11 GLU 23 SER 20
+ 12 ILE 24 PHE 9
+ 13 ILE 24 LEU 12
+ 14 ILE 24 LEU 13
+ 15 ILE 24 PHE 18
+ 16 VAL 25 GLY 22
+ 17 ALA 27 LEU 12
+ 18 ALA 27 PHE 18
+ 19 ALA 27 ILE 24
+ 20 LEU 28 LEU 5
+ 21 LEU 28 ALA 8
+ 22 LEU 28 LEU 12
+ 23 LEU 28 ILE 24
+ 24 GLN 29 ALA 26
+ 25 GLN 31 LEU 12
+ 26 GLN 31 LEU 28
+ 27 PHE 33 LEU 5
+ 28 PHE 33 ALA 8
+ 29 PHE 33 LEU 28
+ 30 ILE 36 LEU 5
+ 31 ILE 36 VAL 25
+ 32 ILE 36 LEU 28
+ 33 ILE 36 GLN 29
+ 34 GLN 38 GLN 21
+ 35 LYS 40 ILE 36
+ 36 LYS 40 ASN 37
+ 37 VAL 41 PHE 9
+ 38 VAL 41 GLN 21
+ 39 VAL 41 ILE 24
+ 40 VAL 41 VAL 25
+ 41 VAL 41 ILE 36
+ 42 SER 42 GLN 21
+ 43 SER 42 SER 39
+ 44 MET 44 LEU 5
+ 45 MET 44 PHE 9
+ 46 LEU 45 PHE 9
+ 47 LEU 45 LEU 13
+ 48 LEU 45 GLN 21
+ 49 LEU 45 VAL 41
+ 50 LEU 45 SER 42
+ 51 PHE 48 VAL 6
+ 52 PHE 48 PHE 9
+ 53 PHE 48 LYS 10
+ 54 PHE 48 MET 44
+ 55 ALA 50 LEU 13
+ 56 ALA 50 LEU 45
+ 57 ASN 55 GLU 16
+ 58 GLU 59 ASN 55
+ 59 MET 60 ARG 52
+ 60 VAL 61 SER 19
+ 61 VAL 61 ASN 55
+ 62 TYR 62 LEU 45
+ 63 TYR 62 ARG 52
+ 64 CYS 63 LEU 13
+ 65 CYS 63 GLU 16
+ 66 CYS 63 VAL 51
+ 67 CYS 63 THR 53
+ 68 LEU 64 LYS 10
+ 69 LEU 64 LEU 13
+ 70 LEU 64 LYS 14
+ 71 LEU 64 ALA 50
+ 72 PRO 65 VAL 51
+intinname
+1aoy_csa_GB000.int
+
+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
+GLN 2 3.800 0.000 0.000 2.240 134.341 -124.887
+GLU 3 3.800 85.088 0.000 2.254 145.984 -119.712
+GLU 4 3.800 85.088 -180.000 2.254 165.761 -119.383
+LEU 5 3.800 100.862 61.029 1.939 150.012 -43.998
+VAL 6 3.800 85.042 60.101 1.410 143.527 -76.712
+LYS 7 3.800 98.415 51.719 2.541 102.244 -53.662
+ALA 8 3.800 89.333 43.772 0.743 124.673 -73.856
+PHE 9 3.800 93.002 47.600 2.299 145.839 -17.616
+LYS 10 3.800 95.761 50.088 2.541 145.353 -103.968
+ALA 11 3.800 90.825 42.865 0.743 126.329 -72.874
+LEU 12 3.800 94.796 50.779 1.939 145.616 -102.635
+LEU 13 3.800 90.765 52.347 1.939 135.062 -104.680
+LYS 14 3.800 94.712 44.257 2.541 153.069 -110.877
+GLU 15 3.800 89.364 54.034 2.254 143.083 -101.827
+GLU 16 3.800 87.833 65.911 2.254 143.650 -140.617
+LYS 17 3.800 101.146 -136.156 2.541 132.944 -50.123
+PHE 18 3.800 108.949 108.066 2.299 142.643 176.338
+SER 19 3.800 115.328 84.879 1.150 120.744 -81.597
+SER 20 3.800 97.388 -174.849 1.150 122.149 -92.963
+GLN 21 3.800 145.229 19.035 2.240 122.899 -94.618
+GLY 22 3.800 96.167 -102.179 0.000 0.000 0.000
+GLU 23 3.800 87.708 52.129 2.254 144.881 -71.230
+ILE 24 3.800 93.813 60.495 1.776 129.903 -67.944
+VAL 25 3.800 89.196 36.496 1.410 137.929 -68.865
+ALA 26 3.800 90.061 64.876 0.743 127.392 -75.856
+ALA 27 3.800 92.711 37.778 0.743 125.959 -73.533
+LEU 28 3.800 93.953 60.852 1.939 144.428 -118.273
+GLN 29 3.800 89.639 49.049 2.240 146.235 -107.818
+GLU 30 3.800 87.187 61.120 2.254 145.032 -115.829
+GLN 31 3.800 91.109 44.322 2.240 149.438 -92.025
+GLY 32 3.800 94.394 56.746 0.000 0.000 0.000
+PHE 33 3.800 110.834 -80.743 2.299 139.568 176.940
+ASP 34 3.800 118.883 119.108 1.709 145.744 -151.055
+ASN 35 3.800 90.156 171.891 1.684 165.457 -24.707
+ILE 36 3.800 99.786 74.292 1.776 171.076 -2.676
+ASN 37 3.800 134.742 106.179 1.684 111.842 -90.686
+GLN 38 3.800 141.528 154.314 2.240 141.482 -55.701
+SER 39 3.800 90.276 -83.188 1.150 149.270 -72.325
+LYS 40 3.800 92.229 49.958 2.541 169.764 -115.140
+VAL 41 3.800 90.983 50.412 1.410 143.767 -77.293
+SER 42 3.800 95.311 43.548 1.150 110.306 -77.022
+ARG 43 3.800 89.235 46.977 3.020 137.190 -80.014
+MET 44 3.800 92.375 48.901 2.142 153.603 -103.522
+LEU 45 3.800 90.668 48.245 1.939 148.604 -94.635
+THR 46 3.800 91.224 54.604 1.393 139.687 -84.515
+LYS 47 3.800 92.734 37.794 2.541 125.280 -22.637
+PHE 48 3.800 96.336 49.291 2.299 139.267 -136.897
+GLY 49 3.800 92.128 34.111 0.000 0.000 0.000
+ALA 50 3.800 104.355 -126.423 0.743 149.390 -68.581
+VAL 51 3.800 123.753 -177.197 1.410 150.382 -108.385
+ARG 52 3.800 134.004 -142.309 3.020 169.545 -60.351
+THR 53 3.800 109.931 -128.122 1.393 146.483 -104.053
+ARG 54 3.800 141.590 160.792 3.020 137.298 -86.171
+ASN 55 3.800 111.584 -96.038 1.684 109.666 -76.240
+ALA 56 3.800 130.331 -155.911 0.743 128.684 -76.112
+LYS 57 3.800 91.279 -62.702 2.541 133.320 -146.864
+MET 58 3.800 95.511 40.432 2.142 121.009 -125.157
+GLU 59 3.800 91.794 -102.279 2.254 170.731 -151.508
+MET 60 3.800 112.439 150.822 2.142 160.522 122.577
+VAL 61 3.800 100.366 -126.173 1.410 150.183 -98.626
+TYR 62 3.800 136.018 157.820 2.484 163.623 129.853
+CYS 63 3.800 116.166 -93.286 1.237 121.668 -77.637
+LEU 64 3.800 138.758 163.693 1.939 167.831 30.516
+PRO 65 3.800 124.430 -106.601 1.345 99.123 -107.923
+ALA 66 3.800 124.679 -154.465 0.743 64.215 12.653
+D 67 3.800 124.679 -180.000 0.000 0.000 0.000
+
+
+********************************************************************************
+ Processor 0: end reading molecular data.
+********************************************************************************
+
+
+Energy minimization of multiple conformations calculation.
+
+Conformations will be energy-minimized.
+********************************************************************************
+
+ Conformation # 1 read
+ Conformation # 2 read
+ Conformation # 3 read
+
+
+ Conformation # 3 sumsl return code 4
+
+Virtual-chain energies:
+
+EVDW= -2.026097E+02 WEIGHT= 1.352790D+00 (SC-SC)
+EVDW2= 2.208432E+02 WEIGHT= 1.593040D+00 (SC-p)
+EES= -4.774748E+02 WEIGHT= 7.153400D-01 (p-p)
+EVDWPP= -5.835405E+01 WEIGHT= 1.137100D-01 (p-p VDW)
+ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
+EBE= -1.274757E+02 WEIGHT= 1.138730D+00 (bending)
+ESC= 9.905430E+01 WEIGHT= 1.625800D-01 (SC local)
+ETORS= 6.893515E+01 WEIGHT= 1.985990D+00 (torsional)
+ETORSD= 9.687126E-01 WEIGHT= 1.570690D+00 (double torsional)
+EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
+ECORR4= -3.703974E+02 WEIGHT= 4.288700D-01 (multi-body)
+ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
+ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
+EELLO= -1.662440E+01 WEIGHT= 1.603600D-01 (electrostatic-local)
+ETURN3= 9.562678E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
+ETURN4= -2.979353E+00 WEIGHT= 6.623000D-01 (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)
+UCONST= 0.000000E+00 (Constraint energy)
+ETOT= -2.632468E+02 (total)
+RMS deviation from the reference structure: 9.586
+ % of native contacts: 38.889
+ % of nonnative contacts: 71.429
+ contact order: 0.201
+ Conformation # 4 read
+
+
+ Conformation # 1 sumsl return code 4
+
+Virtual-chain energies:
+
+EVDW= -1.950485E+02 WEIGHT= 1.352790D+00 (SC-SC)
+EVDW2= 2.213001E+02 WEIGHT= 1.593040D+00 (SC-p)
+EES= -4.851222E+02 WEIGHT= 7.153400D-01 (p-p)
+EVDWPP= -7.745917E+01 WEIGHT= 1.137100D-01 (p-p VDW)
+ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
+EBE= -1.280346E+02 WEIGHT= 1.138730D+00 (bending)
+ESC= 1.035590E+02 WEIGHT= 1.625800D-01 (SC local)
+ETORS= 6.994536E+01 WEIGHT= 1.985990D+00 (torsional)
+ETORSD= 4.413156E-01 WEIGHT= 1.570690D+00 (double torsional)
+EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
+ECORR4= -3.771971E+02 WEIGHT= 4.288700D-01 (multi-body)
+ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
+ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
+EELLO= -1.515186E+01 WEIGHT= 1.603600D-01 (electrostatic-local)
+ETURN3= 9.788206E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
+ETURN4= -3.299814E+00 WEIGHT= 6.623000D-01 (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)
+UCONST= 0.000000E+00 (Constraint energy)
+ETOT= -2.577463E+02 (total)
+RMS deviation from the reference structure: 8.351
+ % of native contacts: 37.500
+ % of nonnative contacts: 71.579
+ contact order: 0.221
+ Conformation # 5 read
+
+
+ Conformation # 2 sumsl return code 4
+
+Virtual-chain energies:
+
+EVDW= -1.889550E+02 WEIGHT= 1.352790D+00 (SC-SC)
+EVDW2= 2.224387E+02 WEIGHT= 1.593040D+00 (SC-p)
+EES= -4.862557E+02 WEIGHT= 7.153400D-01 (p-p)
+EVDWPP= -5.987022E+01 WEIGHT= 1.137100D-01 (p-p VDW)
+ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
+EBE= -1.188488E+02 WEIGHT= 1.138730D+00 (bending)
+ESC= 1.039741E+02 WEIGHT= 1.625800D-01 (SC local)
+ETORS= 6.882842E+01 WEIGHT= 1.985990D+00 (torsional)
+ETORSD= -9.081338E-01 WEIGHT= 1.570690D+00 (double torsional)
+EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
+ECORR4= -3.817588E+02 WEIGHT= 4.288700D-01 (multi-body)
+ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
+ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
+EELLO= -1.397630E+01 WEIGHT= 1.603600D-01 (electrostatic-local)
+ETURN3= 9.557063E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
+ETURN4= -4.633597E+00 WEIGHT= 6.623000D-01 (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)
+UCONST= 0.000000E+00 (Constraint energy)
+ETOT= -2.468614E+02 (total)
+RMS deviation from the reference structure: 8.617
+ % of native contacts: 38.889
+ % of nonnative contacts: 69.565
+ contact order: 0.204
+ Conformation # 6 read
+
+
+ Conformation # 4 sumsl return code 4
+
+Virtual-chain energies:
+
+EVDW= -1.804318E+02 WEIGHT= 1.352790D+00 (SC-SC)
+EVDW2= 2.088054E+02 WEIGHT= 1.593040D+00 (SC-p)
+EES= -4.547426E+02 WEIGHT= 7.153400D-01 (p-p)
+EVDWPP= -5.526293E+01 WEIGHT= 1.137100D-01 (p-p VDW)
+ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
+EBE= -1.151099E+02 WEIGHT= 1.138730D+00 (bending)
+ESC= 7.567949E+01 WEIGHT= 1.625800D-01 (SC local)
+ETORS= 6.397082E+01 WEIGHT= 1.985990D+00 (torsional)
+ETORSD= -1.340927E+00 WEIGHT= 1.570690D+00 (double torsional)
+EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
+ECORR4= -3.562559E+02 WEIGHT= 4.288700D-01 (multi-body)
+ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
+ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
+EELLO= -2.101991E+01 WEIGHT= 1.603600D-01 (electrostatic-local)
+ETURN3= 8.995549E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
+ETURN4= 1.599276E+00 WEIGHT= 6.623000D-01 (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)
+UCONST= 0.000000E+00 (Constraint energy)
+ETOT= -2.401908E+02 (total)
+RMS deviation from the reference structure: 3.504
+ % of native contacts: 41.667
+ % of nonnative contacts: 66.292
+ contact order: 0.169
+ Conformation # 7 read
+
+
+ Conformation # 6 sumsl return code 4
+
+Virtual-chain energies:
+
+EVDW= -1.852747E+02 WEIGHT= 1.352790D+00 (SC-SC)
+EVDW2= 2.033247E+02 WEIGHT= 1.593040D+00 (SC-p)
+EES= -4.434869E+02 WEIGHT= 7.153400D-01 (p-p)
+EVDWPP= -6.781975E+01 WEIGHT= 1.137100D-01 (p-p VDW)
+ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
+EBE= -1.204656E+02 WEIGHT= 1.138730D+00 (bending)
+ESC= 1.163674E+02 WEIGHT= 1.625800D-01 (SC local)
+ETORS= 6.503850E+01 WEIGHT= 1.985990D+00 (torsional)
+ETORSD= 1.283333E+00 WEIGHT= 1.570690D+00 (double torsional)
+EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
+ECORR4= -3.425055E+02 WEIGHT= 4.288700D-01 (multi-body)
+ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
+ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
+EELLO= -4.180701E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
+ETURN3= 9.194152E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
+ETURN4= -1.205593E+00 WEIGHT= 6.623000D-01 (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)
+UCONST= 0.000000E+00 (Constraint energy)
+ETOT= -2.320000E+02 (total)
+RMS deviation from the reference structure: 7.943
+ % of native contacts: 41.667
+ % of nonnative contacts: 68.421
+ contact order: 0.173
+ Conformation # 8 read
+
+
+ Conformation # 5 sumsl return code 4
+
+Virtual-chain energies:
+
+EVDW= -1.965450E+02 WEIGHT= 1.352790D+00 (SC-SC)
+EVDW2= 2.161057E+02 WEIGHT= 1.593040D+00 (SC-p)
+EES= -4.675890E+02 WEIGHT= 7.153400D-01 (p-p)
+EVDWPP= -6.387579E+01 WEIGHT= 1.137100D-01 (p-p VDW)
+ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
+EBE= -1.196771E+02 WEIGHT= 1.138730D+00 (bending)
+ESC= 1.061175E+02 WEIGHT= 1.625800D-01 (SC local)
+ETORS= 6.754282E+01 WEIGHT= 1.985990D+00 (torsional)
+ETORSD= 4.445804E-01 WEIGHT= 1.570690D+00 (double torsional)
+EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
+ECORR4= -3.637181E+02 WEIGHT= 4.288700D-01 (multi-body)
+ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
+ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
+EELLO= -7.089827E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
+ETURN3= 9.285161E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
+ETURN4= -4.540948E-01 WEIGHT= 6.623000D-01 (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)
+UCONST= 0.000000E+00 (Constraint energy)
+ETOT= -2.483214E+02 (total)
+RMS deviation from the reference structure: 7.518
+ % of native contacts: 47.222
+ % of nonnative contacts: 64.583
+ contact order: 0.185
+ Conformation # 9 read
+
+
+ Conformation # 7 sumsl return code 4
+
+Virtual-chain energies:
+
+EVDW= -2.026939E+02 WEIGHT= 1.352790D+00 (SC-SC)
+EVDW2= 2.288875E+02 WEIGHT= 1.593040D+00 (SC-p)
+EES= -4.915070E+02 WEIGHT= 7.153400D-01 (p-p)
+EVDWPP= -6.242267E+01 WEIGHT= 1.137100D-01 (p-p VDW)
+ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
+EBE= -1.280777E+02 WEIGHT= 1.138730D+00 (bending)
+ESC= 9.549934E+01 WEIGHT= 1.625800D-01 (SC local)
+ETORS= 7.008345E+01 WEIGHT= 1.985990D+00 (torsional)
+ETORSD= 1.117652E+00 WEIGHT= 1.570690D+00 (double torsional)
+EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
+ECORR4= -3.825723E+02 WEIGHT= 4.288700D-01 (multi-body)
+ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
+ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
+EELLO= -2.210557E+01 WEIGHT= 1.603600D-01 (electrostatic-local)
+ETURN3= 9.625059E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
+ETURN4= -2.776749E+00 WEIGHT= 6.623000D-01 (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)
+UCONST= 0.000000E+00 (Constraint energy)
+ETOT= -2.647090E+02 (total)
+RMS deviation from the reference structure: 9.712
+ % of native contacts: 41.667
+ % of nonnative contacts: 68.421
+ contact order: 0.222
+ Conformation # 10 read
+
+
+ Conformation # 9 sumsl return code 4
+
+Virtual-chain energies:
+
+EVDW= -2.018924E+02 WEIGHT= 1.352790D+00 (SC-SC)
+EVDW2= 2.103418E+02 WEIGHT= 1.593040D+00 (SC-p)
+EES= -4.440934E+02 WEIGHT= 7.153400D-01 (p-p)
+EVDWPP= -6.576468E+01 WEIGHT= 1.137100D-01 (p-p VDW)
+ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
+EBE= -1.249239E+02 WEIGHT= 1.138730D+00 (bending)
+ESC= 9.964531E+01 WEIGHT= 1.625800D-01 (SC local)
+ETORS= 6.638910E+01 WEIGHT= 1.985990D+00 (torsional)
+ETORSD= 1.127032E+00 WEIGHT= 1.570690D+00 (double torsional)
+EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
+ECORR4= -3.487652E+02 WEIGHT= 4.288700D-01 (multi-body)
+ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
+ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
+EELLO= -2.933602E+01 WEIGHT= 1.603600D-01 (electrostatic-local)
+ETURN3= 8.837256E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
+ETURN4= -3.044425E+00 WEIGHT= 6.623000D-01 (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)
+UCONST= 0.000000E+00 (Constraint energy)
+ETOT= -2.628187E+02 (total)
+RMS deviation from the reference structure: 3.564
+ % of native contacts: 61.111
+ % of nonnative contacts: 55.556
+ contact order: 0.226
+
+
+ Conformation # 8 sumsl return code 4
+
+Virtual-chain energies:
+
+EVDW= -1.823480E+02 WEIGHT= 1.352790D+00 (SC-SC)
+EVDW2= 2.177553E+02 WEIGHT= 1.593040D+00 (SC-p)
+EES= -4.928109E+02 WEIGHT= 7.153400D-01 (p-p)
+EVDWPP= -3.405499E+01 WEIGHT= 1.137100D-01 (p-p VDW)
+ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
+EBE= -1.177715E+02 WEIGHT= 1.138730D+00 (bending)
+ESC= 1.098859E+02 WEIGHT= 1.625800D-01 (SC local)
+ETORS= 7.071148E+01 WEIGHT= 1.985990D+00 (torsional)
+ETORSD= -1.838157E+00 WEIGHT= 1.570690D+00 (double torsional)
+EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
+ECORR4= -3.851073E+02 WEIGHT= 4.288700D-01 (multi-body)
+ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
+ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
+EELLO= -2.253149E+01 WEIGHT= 1.603600D-01 (electrostatic-local)
+ETURN3= 9.861626E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
+ETURN4= -4.988905E+00 WEIGHT= 6.623000D-01 (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)
+UCONST= 0.000000E+00 (Constraint energy)
+ETOT= -2.405759E+02 (total)
+RMS deviation from the reference structure: 9.810
+ % of native contacts: 41.667
+ % of nonnative contacts: 68.421
+ contact order: 0.218
+
+
+ Conformation # 10 sumsl return code 4
+
+Virtual-chain energies:
+
+EVDW= -1.904433E+02 WEIGHT= 1.352790D+00 (SC-SC)
+EVDW2= 2.094387E+02 WEIGHT= 1.593040D+00 (SC-p)
+EES= -4.457094E+02 WEIGHT= 7.153400D-01 (p-p)
+EVDWPP= -7.645647E+01 WEIGHT= 1.137100D-01 (p-p VDW)
+ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
+EBE= -1.194311E+02 WEIGHT= 1.138730D+00 (bending)
+ESC= 1.020240E+02 WEIGHT= 1.625800D-01 (SC local)
+ETORS= 6.368593E+01 WEIGHT= 1.985990D+00 (torsional)
+ETORSD= -2.528350E+00 WEIGHT= 1.570690D+00 (double torsional)
+EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
+ECORR4= -3.496023E+02 WEIGHT= 4.288700D-01 (multi-body)
+ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
+ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
+EELLO= -1.077397E+01 WEIGHT= 1.603600D-01 (electrostatic-local)
+ETURN3= 9.086824E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
+ETURN4= 3.903171E+00 WEIGHT= 6.623000D-01 (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)
+UCONST= 0.000000E+00 (Constraint energy)
+ETOT= -2.441793E+02 (total)
+RMS deviation from the reference structure: 9.271
+ % of native contacts: 45.833
+ % of nonnative contacts: 63.736
+ contact order: 0.200
+CG processor 0 is finishing work.
+ Total wall clock time 17.0195312500000 sec
--- /dev/null
+********************************************************************************
+United-residue force field calculation - parallel job.
+********************************************************************************
+ MPI: node= 1 iseed(4)= 0 0 -93
+ -24637
+ ran_num 6.422640197456531E-013
+RMSDBC = 3.0
+RMSDBC1 = 0.5
+RMSDBC1MAX = 1.5
+DRMS = 0.1
+RMSDBCM = 3.0
+Time limit (min): 960.0
+ RESCALE_MODE 0
+Library routine used to diagonalize matrices.
+
+********************************************************************************
+ Options in energy minimization:
+********************************************************************************
+MaxMin: 2000 MaxFun: 3000MinMin: 2000 MinFun: 2000 TolF: 1.00000E-02 RTolF: 1.00000E-04
+
+Energy-term weights (unscaled):
+
+WSCC= 1.352790 (SC-SC)
+WSCP= 1.593040 (SC-p)
+WELEC= 0.715340 (p-p electr)
+WVDWPP= 0.113710 (p-p VDW)
+WBOND= 1.000000 (stretching)
+WANG= 1.138730 (bending)
+WSCLOC= 0.162580 (SC local)
+WTOR= 1.985990 (torsional)
+WTORD= 1.570690 (double torsional)
+WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
+WEL_LOC= 0.160360 (multi-body 3-rd order)
+WCORR4= 0.428870 (multi-body 4th order)
+WCORR5= 0.000000 (multi-body 5th order)
+WCORR6= 0.000000 (multi-body 6th order)
+WSCCOR= 0.000000 (back-scloc correlation)
+WTURN3= 1.687220 (turns, 3rd order)
+WTURN4= 0.662300 (turns, 4th order)
+WTURN6= 0.000000 (turns, 6th order)
+
+Hydrogen-bonding correlation between contact pairs of peptide groups
+
+Scaling factor of 1,4 SC-p interactions: 0.400
+General scaling factor of SC-p interactions: 1.000
+
+Energy-term weights (scaled):
+
+WSCC= 1.352790 (SC-SC)
+WSCP= 1.593040 (SC-p)
+WELEC= 0.715340 (p-p electr)
+WVDWPP= 0.113710 (p-p VDW)
+WBOND= 1.000000 (stretching)
+WANG= 1.138730 (bending)
+WSCLOC= 0.162580 (SC local)
+WTOR= 1.985990 (torsional)
+WTORD= 1.570690 (double torsional)
+WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
+WEL_LOC= 0.160360 (multi-body 3-rd order)
+WCORR4= 0.428870 (multi-body 4th order)
+WCORR5= 0.000000 (multi-body 5th order)
+WCORR6= 0.000000 (multi-body 6th order)
+WSCCOR= 0.000000 (back-scloc correlatkion)
+WTURN3= 1.687220 (turns, 3rd order)
+WTURN4= 0.662300 (turns, 4th order)
+WTURN6= 0.000000 (turns, 6th order)
+ Reference temperature for weights calculation: 300.000000000000
+ 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 SS_DEPTH -7.39571661678271
+ HT 0.000000000000000E+000
+PDB data will be read from file native.pdb
+ Nres: 66
+Backbone and SC coordinates as read from the PDB
+ 1 21 D -16.309 1.688 -2.582 -16.309 1.688 -2.582
+ 2 13 GLN -14.237 -0.233 0.024 -13.329 -2.478 -1.370
+ 3 15 GLU -13.142 3.240 1.229 -15.062 5.248 0.948
+ 4 15 GLU -11.070 1.319 3.835 -11.736 1.182 6.069
+ 5 5 LEU -8.746 -0.695 1.565 -8.382 -2.246 0.216
+ 6 6 VAL -7.565 2.726 0.297 -8.204 3.623 -0.690
+ 7 19 LYS -6.781 4.350 3.703 -8.097 3.632 6.171
+ 8 9 ALA -5.100 1.133 4.800 -5.457 0.459 4.842
+ 9 3 PHE -3.074 0.840 1.534 -2.216 0.062 -1.209
+ 10 19 LYS -1.718 4.432 1.598 -2.926 6.261 0.150
+ 11 9 ALA -1.008 4.156 5.359 -1.530 4.006 5.894
+ 12 5 LEU 0.932 0.838 5.078 -0.091 -0.942 5.176
+ 13 5 LEU 3.201 2.333 2.390 2.359 2.035 0.462
+ 14 19 LYS 3.722 5.651 4.228 2.011 8.138 3.572
+ 15 15 GLU 4.889 3.695 7.339 3.014 2.255 8.839
+ 16 15 GLU 7.952 2.536 5.280 9.227 5.009 4.955
+ 17 19 LYS 8.107 -1.170 6.208 6.887 -3.146 8.081
+ 18 3 PHE 6.988 -3.256 3.193 4.409 -3.311 4.506
+ 19 12 SER 9.713 -4.027 0.642 10.555 -4.936 0.987
+ 20 12 SER 7.481 -5.760 -1.956 7.823 -6.965 -1.668
+ 21 13 GLN 3.881 -6.254 -3.192 3.908 -6.241 -6.014
+ 22 10 GLY 3.381 -9.715 -1.630 3.381 -9.715 -1.630
+ 23 15 GLU 4.541 -8.211 1.698 7.003 -7.296 2.662
+ 24 4 ILE 1.687 -5.642 1.826 1.369 -3.998 0.782
+ 25 6 VAL -0.672 -8.266 0.268 -0.625 -9.096 -0.962
+ 26 9 ALA -0.311 -10.449 3.388 0.314 -10.853 3.556
+ 27 9 ALA -0.285 -7.406 5.737 0.146 -6.785 5.638
+ 28 5 LEU -3.787 -6.236 4.693 -3.728 -4.706 3.209
+ 29 13 GLN -5.111 -9.810 5.218 -4.750 -11.659 3.241
+ 30 15 GLU -4.063 -9.457 8.886 -1.800 -10.677 9.444
+ 31 13 GLN -5.556 -5.922 9.050 -4.273 -3.666 8.295
+ 32 10 GLY -9.043 -7.028 7.983 -9.043 -7.028 7.983
+ 33 3 PHE -9.236 -7.443 4.186 -8.648 -4.530 4.349
+ 34 16 ASP -10.085 -10.878 2.746 -10.576 -11.938 4.336
+ 35 14 ASN -10.366 -9.355 -0.749 -11.669 -8.620 -2.061
+ 36 4 ILE -6.666 -8.815 -1.521 -5.735 -7.527 -0.740
+ 37 14 ASN -4.112 -10.531 -3.790 -5.331 -10.719 -5.404
+ 38 13 GLN -0.839 -9.851 -5.697 1.438 -11.095 -6.768
+ 39 12 SER -2.831 -8.353 -8.619 -3.400 -8.824 -9.661
+ 40 19 LYS -4.847 -6.064 -6.268 -7.573 -6.010 -5.771
+ 41 6 VAL -1.629 -4.811 -4.621 -0.876 -5.364 -3.479
+ 42 12 SER 0.308 -4.380 -7.908 0.239 -5.402 -8.672
+ 43 18 ARG -2.731 -2.580 -9.403 -6.011 -4.224 -10.572
+ 44 2 MET -3.067 -0.279 -6.357 -4.807 -0.653 -4.435
+ 45 5 LEU 0.702 0.517 -6.486 2.219 -0.659 -5.555
+ 46 11 THR 0.427 1.623 -10.137 0.605 0.736 -11.300
+ 47 19 LYS -3.011 3.276 -9.570 -5.552 3.837 -8.502
+ 48 3 PHE -2.009 5.280 -6.459 -3.886 4.123 -4.435
+ 49 10 GLY 1.542 5.816 -7.773 1.542 5.816 -7.773
+ 50 9 ALA 3.792 4.575 -4.952 3.646 3.966 -4.515
+ 51 6 VAL 7.622 4.751 -5.047 7.847 6.219 -5.021
+ 52 18 ARG 10.428 2.424 -3.849 11.262 -0.883 -4.920
+ 53 11 THR 12.904 4.377 -1.669 12.091 5.585 -1.446
+ 54 18 ARG 15.633 3.865 0.946 18.657 5.665 0.476
+ 55 14 ASN 14.264 4.252 4.509 13.957 2.420 5.346
+ 56 9 ALA 16.059 5.178 7.773 15.732 5.188 8.463
+ 57 19 LYS 18.245 2.019 7.568 17.066 1.010 9.995
+ 58 2 MET 18.831 2.221 3.772 21.357 2.292 4.155
+ 59 15 GLU 16.237 -0.535 3.103 15.774 -2.269 5.202
+ 60 2 MET 14.551 -0.156 -0.310 15.668 0.539 -1.836
+ 61 6 VAL 10.872 -0.175 0.734 10.898 -0.113 2.210
+ 62 8 TYR 7.591 1.054 -0.763 6.627 -0.936 -3.346
+ 63 1 CYS 6.468 4.552 0.283 7.523 5.455 0.202
+ 64 5 LEU 4.018 7.228 -0.855 1.922 7.134 -0.884
+ 65 20 PRO 5.035 10.521 -2.593 4.654 9.728 -3.703
+ 66 9 ALA 2.971 13.760 -2.518 3.081 14.361 -2.973
+ 67 21 D 3.988 17.053 -4.256 3.988 17.053 -4.256
+nsup= 65 nstart_sup= 2
+ ITEL
+ 1 21 0
+ 2 13 1
+ 3 15 1
+ 4 15 1
+ 5 5 1
+ 6 6 1
+ 7 19 1
+ 8 9 1
+ 9 3 1
+ 10 19 1
+ 11 9 1
+ 12 5 1
+ 13 5 1
+ 14 19 1
+ 15 15 1
+ 16 15 1
+ 17 19 1
+ 18 3 1
+ 19 12 1
+ 20 12 1
+ 21 13 1
+ 22 10 1
+ 23 15 1
+ 24 4 1
+ 25 6 1
+ 26 9 1
+ 27 9 1
+ 28 5 1
+ 29 13 1
+ 30 15 1
+ 31 13 1
+ 32 10 1
+ 33 3 1
+ 34 16 1
+ 35 14 1
+ 36 4 1
+ 37 14 1
+ 38 13 1
+ 39 12 1
+ 40 19 1
+ 41 6 1
+ 42 12 1
+ 43 18 1
+ 44 2 1
+ 45 5 1
+ 46 11 1
+ 47 19 1
+ 48 3 1
+ 49 10 1
+ 50 9 1
+ 51 6 1
+ 52 18 1
+ 53 11 1
+ 54 18 1
+ 55 14 1
+ 56 9 1
+ 57 19 1
+ 58 2 1
+ 59 15 1
+ 60 2 1
+ 61 6 1
+ 62 8 1
+ 63 1 1
+ 64 5 2
+ 65 20 1
+ 66 9 0
+ ns= 0 iss:
+nsup= 65
+ nsup= 65 nstart_sup= 2 nstart_seq= 2
+ NZ_START= 2 NZ_END= 66
+ IZ_SC= 0
+ Contact order: 0.253316749585406
+ Shifting contacts: 2 2
+ 1 LEU 5 GLN 2
+ 2 LYS 7 GLU 4
+ 3 ALA 8 LEU 5
+ 4 ALA 11 ALA 8
+ 5 LEU 12 ALA 8
+ 6 LEU 13 PHE 9
+ 7 GLU 15 LEU 12
+ 8 PHE 18 LEU 12
+ 9 GLU 23 PHE 18
+ 10 GLU 23 SER 19
+ 11 GLU 23 SER 20
+ 12 ILE 24 PHE 9
+ 13 ILE 24 LEU 12
+ 14 ILE 24 LEU 13
+ 15 ILE 24 PHE 18
+ 16 VAL 25 GLY 22
+ 17 ALA 27 LEU 12
+ 18 ALA 27 PHE 18
+ 19 ALA 27 ILE 24
+ 20 LEU 28 LEU 5
+ 21 LEU 28 ALA 8
+ 22 LEU 28 LEU 12
+ 23 LEU 28 ILE 24
+ 24 GLN 29 ALA 26
+ 25 GLN 31 LEU 12
+ 26 GLN 31 LEU 28
+ 27 PHE 33 LEU 5
+ 28 PHE 33 ALA 8
+ 29 PHE 33 LEU 28
+ 30 ILE 36 LEU 5
+ 31 ILE 36 VAL 25
+ 32 ILE 36 LEU 28
+ 33 ILE 36 GLN 29
+ 34 GLN 38 GLN 21
+ 35 LYS 40 ILE 36
+ 36 LYS 40 ASN 37
+ 37 VAL 41 PHE 9
+ 38 VAL 41 GLN 21
+ 39 VAL 41 ILE 24
+ 40 VAL 41 VAL 25
+ 41 VAL 41 ILE 36
+ 42 SER 42 GLN 21
+ 43 SER 42 SER 39
+ 44 MET 44 LEU 5
+ 45 MET 44 PHE 9
+ 46 LEU 45 PHE 9
+ 47 LEU 45 LEU 13
+ 48 LEU 45 GLN 21
+ 49 LEU 45 VAL 41
+ 50 LEU 45 SER 42
+ 51 PHE 48 VAL 6
+ 52 PHE 48 PHE 9
+ 53 PHE 48 LYS 10
+ 54 PHE 48 MET 44
+ 55 ALA 50 LEU 13
+ 56 ALA 50 LEU 45
+ 57 ASN 55 GLU 16
+ 58 GLU 59 ASN 55
+ 59 MET 60 ARG 52
+ 60 VAL 61 SER 19
+ 61 VAL 61 ASN 55
+ 62 TYR 62 LEU 45
+ 63 TYR 62 ARG 52
+ 64 CYS 63 LEU 13
+ 65 CYS 63 GLU 16
+ 66 CYS 63 VAL 51
+ 67 CYS 63 THR 53
+ 68 LEU 64 LYS 10
+ 69 LEU 64 LEU 13
+ 70 LEU 64 LYS 14
+ 71 LEU 64 ALA 50
+ 72 PRO 65 VAL 51
+intinname
+1aoy_csa_GB000.int
+
+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
+GLN 2 3.800 0.000 0.000 2.240 134.341 -124.887
+GLU 3 3.800 85.088 0.000 2.254 145.984 -119.712
+GLU 4 3.800 85.088 -180.000 2.254 165.761 -119.383
+LEU 5 3.800 100.862 61.029 1.939 150.012 -43.998
+VAL 6 3.800 85.042 60.101 1.410 143.527 -76.712
+LYS 7 3.800 98.415 51.719 2.541 102.244 -53.662
+ALA 8 3.800 89.333 43.772 0.743 124.673 -73.856
+PHE 9 3.800 93.002 47.600 2.299 145.839 -17.616
+LYS 10 3.800 95.761 50.088 2.541 145.353 -103.968
+ALA 11 3.800 90.825 42.865 0.743 126.329 -72.874
+LEU 12 3.800 94.796 50.779 1.939 145.616 -102.635
+LEU 13 3.800 90.765 52.347 1.939 135.062 -104.680
+LYS 14 3.800 94.712 44.257 2.541 153.069 -110.877
+GLU 15 3.800 89.364 54.034 2.254 143.083 -101.827
+GLU 16 3.800 87.833 65.911 2.254 143.650 -140.617
+LYS 17 3.800 101.146 -136.156 2.541 132.944 -50.123
+PHE 18 3.800 108.949 108.066 2.299 142.643 176.338
+SER 19 3.800 115.328 84.879 1.150 120.744 -81.597
+SER 20 3.800 97.388 -174.849 1.150 122.149 -92.963
+GLN 21 3.800 145.229 19.035 2.240 122.899 -94.618
+GLY 22 3.800 96.167 -102.179 0.000 0.000 0.000
+GLU 23 3.800 87.708 52.129 2.254 144.881 -71.230
+ILE 24 3.800 93.813 60.495 1.776 129.903 -67.944
+VAL 25 3.800 89.196 36.496 1.410 137.929 -68.865
+ALA 26 3.800 90.061 64.876 0.743 127.392 -75.856
+ALA 27 3.800 92.711 37.778 0.743 125.959 -73.533
+LEU 28 3.800 93.953 60.852 1.939 144.428 -118.273
+GLN 29 3.800 89.639 49.049 2.240 146.235 -107.818
+GLU 30 3.800 87.187 61.120 2.254 145.032 -115.829
+GLN 31 3.800 91.109 44.322 2.240 149.438 -92.025
+GLY 32 3.800 94.394 56.746 0.000 0.000 0.000
+PHE 33 3.800 110.834 -80.743 2.299 139.568 176.940
+ASP 34 3.800 118.883 119.108 1.709 145.744 -151.055
+ASN 35 3.800 90.156 171.891 1.684 165.457 -24.707
+ILE 36 3.800 99.786 74.292 1.776 171.076 -2.676
+ASN 37 3.800 134.742 106.179 1.684 111.842 -90.686
+GLN 38 3.800 141.528 154.314 2.240 141.482 -55.701
+SER 39 3.800 90.276 -83.188 1.150 149.270 -72.325
+LYS 40 3.800 92.229 49.958 2.541 169.764 -115.140
+VAL 41 3.800 90.983 50.412 1.410 143.767 -77.293
+SER 42 3.800 95.311 43.548 1.150 110.306 -77.022
+ARG 43 3.800 89.235 46.977 3.020 137.190 -80.014
+MET 44 3.800 92.375 48.901 2.142 153.603 -103.522
+LEU 45 3.800 90.668 48.245 1.939 148.604 -94.635
+THR 46 3.800 91.224 54.604 1.393 139.687 -84.515
+LYS 47 3.800 92.734 37.794 2.541 125.280 -22.637
+PHE 48 3.800 96.336 49.291 2.299 139.267 -136.897
+GLY 49 3.800 92.128 34.111 0.000 0.000 0.000
+ALA 50 3.800 104.355 -126.423 0.743 149.390 -68.581
+VAL 51 3.800 123.753 -177.197 1.410 150.382 -108.385
+ARG 52 3.800 134.004 -142.309 3.020 169.545 -60.351
+THR 53 3.800 109.931 -128.122 1.393 146.483 -104.053
+ARG 54 3.800 141.590 160.792 3.020 137.298 -86.171
+ASN 55 3.800 111.584 -96.038 1.684 109.666 -76.240
+ALA 56 3.800 130.331 -155.911 0.743 128.684 -76.112
+LYS 57 3.800 91.279 -62.702 2.541 133.320 -146.864
+MET 58 3.800 95.511 40.432 2.142 121.009 -125.157
+GLU 59 3.800 91.794 -102.279 2.254 170.731 -151.508
+MET 60 3.800 112.439 150.822 2.142 160.522 122.577
+VAL 61 3.800 100.366 -126.173 1.410 150.183 -98.626
+TYR 62 3.800 136.018 157.820 2.484 163.623 129.853
+CYS 63 3.800 116.166 -93.286 1.237 121.668 -77.637
+LEU 64 3.800 138.758 163.693 1.939 167.831 30.516
+PRO 65 3.800 124.430 -106.601 1.345 99.123 -107.923
+ALA 66 3.800 124.679 -154.465 0.743 64.215 12.653
+D 67 3.800 124.679 -180.000 0.000 0.000 0.000
+
+
+********************************************************************************
+ Processor 1: end reading molecular data.
+********************************************************************************
+
+
+Energy minimization of multiple conformations calculation.
+
+Conformations will be energy-minimized.
+********************************************************************************
+
+CG processor 1 is finishing work.
+ Total wall clock time 17.0234375000000 sec
--- /dev/null
+********************************************************************************
+United-residue force field calculation - parallel job.
+********************************************************************************
+ MPI: node= 2 iseed(4)= 0 0 -140
+ -4188
+ ran_num 6.422640197456531E-013
+RMSDBC = 3.0
+RMSDBC1 = 0.5
+RMSDBC1MAX = 1.5
+DRMS = 0.1
+RMSDBCM = 3.0
+Time limit (min): 960.0
+ RESCALE_MODE 0
+Library routine used to diagonalize matrices.
+
+********************************************************************************
+ Options in energy minimization:
+********************************************************************************
+MaxMin: 2000 MaxFun: 3000MinMin: 2000 MinFun: 2000 TolF: 1.00000E-02 RTolF: 1.00000E-04
+
+Energy-term weights (unscaled):
+
+WSCC= 1.352790 (SC-SC)
+WSCP= 1.593040 (SC-p)
+WELEC= 0.715340 (p-p electr)
+WVDWPP= 0.113710 (p-p VDW)
+WBOND= 1.000000 (stretching)
+WANG= 1.138730 (bending)
+WSCLOC= 0.162580 (SC local)
+WTOR= 1.985990 (torsional)
+WTORD= 1.570690 (double torsional)
+WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
+WEL_LOC= 0.160360 (multi-body 3-rd order)
+WCORR4= 0.428870 (multi-body 4th order)
+WCORR5= 0.000000 (multi-body 5th order)
+WCORR6= 0.000000 (multi-body 6th order)
+WSCCOR= 0.000000 (back-scloc correlation)
+WTURN3= 1.687220 (turns, 3rd order)
+WTURN4= 0.662300 (turns, 4th order)
+WTURN6= 0.000000 (turns, 6th order)
+
+Hydrogen-bonding correlation between contact pairs of peptide groups
+
+Scaling factor of 1,4 SC-p interactions: 0.400
+General scaling factor of SC-p interactions: 1.000
+
+Energy-term weights (scaled):
+
+WSCC= 1.352790 (SC-SC)
+WSCP= 1.593040 (SC-p)
+WELEC= 0.715340 (p-p electr)
+WVDWPP= 0.113710 (p-p VDW)
+WBOND= 1.000000 (stretching)
+WANG= 1.138730 (bending)
+WSCLOC= 0.162580 (SC local)
+WTOR= 1.985990 (torsional)
+WTORD= 1.570690 (double torsional)
+WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
+WEL_LOC= 0.160360 (multi-body 3-rd order)
+WCORR4= 0.428870 (multi-body 4th order)
+WCORR5= 0.000000 (multi-body 5th order)
+WCORR6= 0.000000 (multi-body 6th order)
+WSCCOR= 0.000000 (back-scloc correlatkion)
+WTURN3= 1.687220 (turns, 3rd order)
+WTURN4= 0.662300 (turns, 4th order)
+WTURN6= 0.000000 (turns, 6th order)
+ Reference temperature for weights calculation: 300.000000000000
+ 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 SS_DEPTH -7.39571661678271
+ HT 0.000000000000000E+000
+PDB data will be read from file native.pdb
+ Nres: 66
+Backbone and SC coordinates as read from the PDB
+ 1 21 D -16.309 1.688 -2.582 -16.309 1.688 -2.582
+ 2 13 GLN -14.237 -0.233 0.024 -13.329 -2.478 -1.370
+ 3 15 GLU -13.142 3.240 1.229 -15.062 5.248 0.948
+ 4 15 GLU -11.070 1.319 3.835 -11.736 1.182 6.069
+ 5 5 LEU -8.746 -0.695 1.565 -8.382 -2.246 0.216
+ 6 6 VAL -7.565 2.726 0.297 -8.204 3.623 -0.690
+ 7 19 LYS -6.781 4.350 3.703 -8.097 3.632 6.171
+ 8 9 ALA -5.100 1.133 4.800 -5.457 0.459 4.842
+ 9 3 PHE -3.074 0.840 1.534 -2.216 0.062 -1.209
+ 10 19 LYS -1.718 4.432 1.598 -2.926 6.261 0.150
+ 11 9 ALA -1.008 4.156 5.359 -1.530 4.006 5.894
+ 12 5 LEU 0.932 0.838 5.078 -0.091 -0.942 5.176
+ 13 5 LEU 3.201 2.333 2.390 2.359 2.035 0.462
+ 14 19 LYS 3.722 5.651 4.228 2.011 8.138 3.572
+ 15 15 GLU 4.889 3.695 7.339 3.014 2.255 8.839
+ 16 15 GLU 7.952 2.536 5.280 9.227 5.009 4.955
+ 17 19 LYS 8.107 -1.170 6.208 6.887 -3.146 8.081
+ 18 3 PHE 6.988 -3.256 3.193 4.409 -3.311 4.506
+ 19 12 SER 9.713 -4.027 0.642 10.555 -4.936 0.987
+ 20 12 SER 7.481 -5.760 -1.956 7.823 -6.965 -1.668
+ 21 13 GLN 3.881 -6.254 -3.192 3.908 -6.241 -6.014
+ 22 10 GLY 3.381 -9.715 -1.630 3.381 -9.715 -1.630
+ 23 15 GLU 4.541 -8.211 1.698 7.003 -7.296 2.662
+ 24 4 ILE 1.687 -5.642 1.826 1.369 -3.998 0.782
+ 25 6 VAL -0.672 -8.266 0.268 -0.625 -9.096 -0.962
+ 26 9 ALA -0.311 -10.449 3.388 0.314 -10.853 3.556
+ 27 9 ALA -0.285 -7.406 5.737 0.146 -6.785 5.638
+ 28 5 LEU -3.787 -6.236 4.693 -3.728 -4.706 3.209
+ 29 13 GLN -5.111 -9.810 5.218 -4.750 -11.659 3.241
+ 30 15 GLU -4.063 -9.457 8.886 -1.800 -10.677 9.444
+ 31 13 GLN -5.556 -5.922 9.050 -4.273 -3.666 8.295
+ 32 10 GLY -9.043 -7.028 7.983 -9.043 -7.028 7.983
+ 33 3 PHE -9.236 -7.443 4.186 -8.648 -4.530 4.349
+ 34 16 ASP -10.085 -10.878 2.746 -10.576 -11.938 4.336
+ 35 14 ASN -10.366 -9.355 -0.749 -11.669 -8.620 -2.061
+ 36 4 ILE -6.666 -8.815 -1.521 -5.735 -7.527 -0.740
+ 37 14 ASN -4.112 -10.531 -3.790 -5.331 -10.719 -5.404
+ 38 13 GLN -0.839 -9.851 -5.697 1.438 -11.095 -6.768
+ 39 12 SER -2.831 -8.353 -8.619 -3.400 -8.824 -9.661
+ 40 19 LYS -4.847 -6.064 -6.268 -7.573 -6.010 -5.771
+ 41 6 VAL -1.629 -4.811 -4.621 -0.876 -5.364 -3.479
+ 42 12 SER 0.308 -4.380 -7.908 0.239 -5.402 -8.672
+ 43 18 ARG -2.731 -2.580 -9.403 -6.011 -4.224 -10.572
+ 44 2 MET -3.067 -0.279 -6.357 -4.807 -0.653 -4.435
+ 45 5 LEU 0.702 0.517 -6.486 2.219 -0.659 -5.555
+ 46 11 THR 0.427 1.623 -10.137 0.605 0.736 -11.300
+ 47 19 LYS -3.011 3.276 -9.570 -5.552 3.837 -8.502
+ 48 3 PHE -2.009 5.280 -6.459 -3.886 4.123 -4.435
+ 49 10 GLY 1.542 5.816 -7.773 1.542 5.816 -7.773
+ 50 9 ALA 3.792 4.575 -4.952 3.646 3.966 -4.515
+ 51 6 VAL 7.622 4.751 -5.047 7.847 6.219 -5.021
+ 52 18 ARG 10.428 2.424 -3.849 11.262 -0.883 -4.920
+ 53 11 THR 12.904 4.377 -1.669 12.091 5.585 -1.446
+ 54 18 ARG 15.633 3.865 0.946 18.657 5.665 0.476
+ 55 14 ASN 14.264 4.252 4.509 13.957 2.420 5.346
+ 56 9 ALA 16.059 5.178 7.773 15.732 5.188 8.463
+ 57 19 LYS 18.245 2.019 7.568 17.066 1.010 9.995
+ 58 2 MET 18.831 2.221 3.772 21.357 2.292 4.155
+ 59 15 GLU 16.237 -0.535 3.103 15.774 -2.269 5.202
+ 60 2 MET 14.551 -0.156 -0.310 15.668 0.539 -1.836
+ 61 6 VAL 10.872 -0.175 0.734 10.898 -0.113 2.210
+ 62 8 TYR 7.591 1.054 -0.763 6.627 -0.936 -3.346
+ 63 1 CYS 6.468 4.552 0.283 7.523 5.455 0.202
+ 64 5 LEU 4.018 7.228 -0.855 1.922 7.134 -0.884
+ 65 20 PRO 5.035 10.521 -2.593 4.654 9.728 -3.703
+ 66 9 ALA 2.971 13.760 -2.518 3.081 14.361 -2.973
+ 67 21 D 3.988 17.053 -4.256 3.988 17.053 -4.256
+nsup= 65 nstart_sup= 2
+ ITEL
+ 1 21 0
+ 2 13 1
+ 3 15 1
+ 4 15 1
+ 5 5 1
+ 6 6 1
+ 7 19 1
+ 8 9 1
+ 9 3 1
+ 10 19 1
+ 11 9 1
+ 12 5 1
+ 13 5 1
+ 14 19 1
+ 15 15 1
+ 16 15 1
+ 17 19 1
+ 18 3 1
+ 19 12 1
+ 20 12 1
+ 21 13 1
+ 22 10 1
+ 23 15 1
+ 24 4 1
+ 25 6 1
+ 26 9 1
+ 27 9 1
+ 28 5 1
+ 29 13 1
+ 30 15 1
+ 31 13 1
+ 32 10 1
+ 33 3 1
+ 34 16 1
+ 35 14 1
+ 36 4 1
+ 37 14 1
+ 38 13 1
+ 39 12 1
+ 40 19 1
+ 41 6 1
+ 42 12 1
+ 43 18 1
+ 44 2 1
+ 45 5 1
+ 46 11 1
+ 47 19 1
+ 48 3 1
+ 49 10 1
+ 50 9 1
+ 51 6 1
+ 52 18 1
+ 53 11 1
+ 54 18 1
+ 55 14 1
+ 56 9 1
+ 57 19 1
+ 58 2 1
+ 59 15 1
+ 60 2 1
+ 61 6 1
+ 62 8 1
+ 63 1 1
+ 64 5 2
+ 65 20 1
+ 66 9 0
+ ns= 0 iss:
+nsup= 65
+ nsup= 65 nstart_sup= 2 nstart_seq= 2
+ NZ_START= 2 NZ_END= 66
+ IZ_SC= 0
+ Contact order: 0.253316749585406
+ Shifting contacts: 2 2
+ 1 LEU 5 GLN 2
+ 2 LYS 7 GLU 4
+ 3 ALA 8 LEU 5
+ 4 ALA 11 ALA 8
+ 5 LEU 12 ALA 8
+ 6 LEU 13 PHE 9
+ 7 GLU 15 LEU 12
+ 8 PHE 18 LEU 12
+ 9 GLU 23 PHE 18
+ 10 GLU 23 SER 19
+ 11 GLU 23 SER 20
+ 12 ILE 24 PHE 9
+ 13 ILE 24 LEU 12
+ 14 ILE 24 LEU 13
+ 15 ILE 24 PHE 18
+ 16 VAL 25 GLY 22
+ 17 ALA 27 LEU 12
+ 18 ALA 27 PHE 18
+ 19 ALA 27 ILE 24
+ 20 LEU 28 LEU 5
+ 21 LEU 28 ALA 8
+ 22 LEU 28 LEU 12
+ 23 LEU 28 ILE 24
+ 24 GLN 29 ALA 26
+ 25 GLN 31 LEU 12
+ 26 GLN 31 LEU 28
+ 27 PHE 33 LEU 5
+ 28 PHE 33 ALA 8
+ 29 PHE 33 LEU 28
+ 30 ILE 36 LEU 5
+ 31 ILE 36 VAL 25
+ 32 ILE 36 LEU 28
+ 33 ILE 36 GLN 29
+ 34 GLN 38 GLN 21
+ 35 LYS 40 ILE 36
+ 36 LYS 40 ASN 37
+ 37 VAL 41 PHE 9
+ 38 VAL 41 GLN 21
+ 39 VAL 41 ILE 24
+ 40 VAL 41 VAL 25
+ 41 VAL 41 ILE 36
+ 42 SER 42 GLN 21
+ 43 SER 42 SER 39
+ 44 MET 44 LEU 5
+ 45 MET 44 PHE 9
+ 46 LEU 45 PHE 9
+ 47 LEU 45 LEU 13
+ 48 LEU 45 GLN 21
+ 49 LEU 45 VAL 41
+ 50 LEU 45 SER 42
+ 51 PHE 48 VAL 6
+ 52 PHE 48 PHE 9
+ 53 PHE 48 LYS 10
+ 54 PHE 48 MET 44
+ 55 ALA 50 LEU 13
+ 56 ALA 50 LEU 45
+ 57 ASN 55 GLU 16
+ 58 GLU 59 ASN 55
+ 59 MET 60 ARG 52
+ 60 VAL 61 SER 19
+ 61 VAL 61 ASN 55
+ 62 TYR 62 LEU 45
+ 63 TYR 62 ARG 52
+ 64 CYS 63 LEU 13
+ 65 CYS 63 GLU 16
+ 66 CYS 63 VAL 51
+ 67 CYS 63 THR 53
+ 68 LEU 64 LYS 10
+ 69 LEU 64 LEU 13
+ 70 LEU 64 LYS 14
+ 71 LEU 64 ALA 50
+ 72 PRO 65 VAL 51
+intinname
+1aoy_csa_GB000.int
+
+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
+GLN 2 3.800 0.000 0.000 2.240 134.341 -124.887
+GLU 3 3.800 85.088 0.000 2.254 145.984 -119.712
+GLU 4 3.800 85.088 -180.000 2.254 165.761 -119.383
+LEU 5 3.800 100.862 61.029 1.939 150.012 -43.998
+VAL 6 3.800 85.042 60.101 1.410 143.527 -76.712
+LYS 7 3.800 98.415 51.719 2.541 102.244 -53.662
+ALA 8 3.800 89.333 43.772 0.743 124.673 -73.856
+PHE 9 3.800 93.002 47.600 2.299 145.839 -17.616
+LYS 10 3.800 95.761 50.088 2.541 145.353 -103.968
+ALA 11 3.800 90.825 42.865 0.743 126.329 -72.874
+LEU 12 3.800 94.796 50.779 1.939 145.616 -102.635
+LEU 13 3.800 90.765 52.347 1.939 135.062 -104.680
+LYS 14 3.800 94.712 44.257 2.541 153.069 -110.877
+GLU 15 3.800 89.364 54.034 2.254 143.083 -101.827
+GLU 16 3.800 87.833 65.911 2.254 143.650 -140.617
+LYS 17 3.800 101.146 -136.156 2.541 132.944 -50.123
+PHE 18 3.800 108.949 108.066 2.299 142.643 176.338
+SER 19 3.800 115.328 84.879 1.150 120.744 -81.597
+SER 20 3.800 97.388 -174.849 1.150 122.149 -92.963
+GLN 21 3.800 145.229 19.035 2.240 122.899 -94.618
+GLY 22 3.800 96.167 -102.179 0.000 0.000 0.000
+GLU 23 3.800 87.708 52.129 2.254 144.881 -71.230
+ILE 24 3.800 93.813 60.495 1.776 129.903 -67.944
+VAL 25 3.800 89.196 36.496 1.410 137.929 -68.865
+ALA 26 3.800 90.061 64.876 0.743 127.392 -75.856
+ALA 27 3.800 92.711 37.778 0.743 125.959 -73.533
+LEU 28 3.800 93.953 60.852 1.939 144.428 -118.273
+GLN 29 3.800 89.639 49.049 2.240 146.235 -107.818
+GLU 30 3.800 87.187 61.120 2.254 145.032 -115.829
+GLN 31 3.800 91.109 44.322 2.240 149.438 -92.025
+GLY 32 3.800 94.394 56.746 0.000 0.000 0.000
+PHE 33 3.800 110.834 -80.743 2.299 139.568 176.940
+ASP 34 3.800 118.883 119.108 1.709 145.744 -151.055
+ASN 35 3.800 90.156 171.891 1.684 165.457 -24.707
+ILE 36 3.800 99.786 74.292 1.776 171.076 -2.676
+ASN 37 3.800 134.742 106.179 1.684 111.842 -90.686
+GLN 38 3.800 141.528 154.314 2.240 141.482 -55.701
+SER 39 3.800 90.276 -83.188 1.150 149.270 -72.325
+LYS 40 3.800 92.229 49.958 2.541 169.764 -115.140
+VAL 41 3.800 90.983 50.412 1.410 143.767 -77.293
+SER 42 3.800 95.311 43.548 1.150 110.306 -77.022
+ARG 43 3.800 89.235 46.977 3.020 137.190 -80.014
+MET 44 3.800 92.375 48.901 2.142 153.603 -103.522
+LEU 45 3.800 90.668 48.245 1.939 148.604 -94.635
+THR 46 3.800 91.224 54.604 1.393 139.687 -84.515
+LYS 47 3.800 92.734 37.794 2.541 125.280 -22.637
+PHE 48 3.800 96.336 49.291 2.299 139.267 -136.897
+GLY 49 3.800 92.128 34.111 0.000 0.000 0.000
+ALA 50 3.800 104.355 -126.423 0.743 149.390 -68.581
+VAL 51 3.800 123.753 -177.197 1.410 150.382 -108.385
+ARG 52 3.800 134.004 -142.309 3.020 169.545 -60.351
+THR 53 3.800 109.931 -128.122 1.393 146.483 -104.053
+ARG 54 3.800 141.590 160.792 3.020 137.298 -86.171
+ASN 55 3.800 111.584 -96.038 1.684 109.666 -76.240
+ALA 56 3.800 130.331 -155.911 0.743 128.684 -76.112
+LYS 57 3.800 91.279 -62.702 2.541 133.320 -146.864
+MET 58 3.800 95.511 40.432 2.142 121.009 -125.157
+GLU 59 3.800 91.794 -102.279 2.254 170.731 -151.508
+MET 60 3.800 112.439 150.822 2.142 160.522 122.577
+VAL 61 3.800 100.366 -126.173 1.410 150.183 -98.626
+TYR 62 3.800 136.018 157.820 2.484 163.623 129.853
+CYS 63 3.800 116.166 -93.286 1.237 121.668 -77.637
+LEU 64 3.800 138.758 163.693 1.939 167.831 30.516
+PRO 65 3.800 124.430 -106.601 1.345 99.123 -107.923
+ALA 66 3.800 124.679 -154.465 0.743 64.215 12.653
+D 67 3.800 124.679 -180.000 0.000 0.000 0.000
+
+
+********************************************************************************
+ Processor 2: end reading molecular data.
+********************************************************************************
+
+
+Energy minimization of multiple conformations calculation.
+
+Conformations will be energy-minimized.
+********************************************************************************
+
+CG processor 2 is finishing work.
+ Total wall clock time 17.0234375000000 sec
--- /dev/null
+********************************************************************************
+United-residue force field calculation - parallel job.
+********************************************************************************
+ MPI: node= 3 iseed(4)= 0 0 -186
+ -49275
+ ran_num 6.422640197456531E-013
+RMSDBC = 3.0
+RMSDBC1 = 0.5
+RMSDBC1MAX = 1.5
+DRMS = 0.1
+RMSDBCM = 3.0
+Time limit (min): 960.0
+ RESCALE_MODE 0
+Library routine used to diagonalize matrices.
+
+********************************************************************************
+ Options in energy minimization:
+********************************************************************************
+MaxMin: 2000 MaxFun: 3000MinMin: 2000 MinFun: 2000 TolF: 1.00000E-02 RTolF: 1.00000E-04
+
+Energy-term weights (unscaled):
+
+WSCC= 1.352790 (SC-SC)
+WSCP= 1.593040 (SC-p)
+WELEC= 0.715340 (p-p electr)
+WVDWPP= 0.113710 (p-p VDW)
+WBOND= 1.000000 (stretching)
+WANG= 1.138730 (bending)
+WSCLOC= 0.162580 (SC local)
+WTOR= 1.985990 (torsional)
+WTORD= 1.570690 (double torsional)
+WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
+WEL_LOC= 0.160360 (multi-body 3-rd order)
+WCORR4= 0.428870 (multi-body 4th order)
+WCORR5= 0.000000 (multi-body 5th order)
+WCORR6= 0.000000 (multi-body 6th order)
+WSCCOR= 0.000000 (back-scloc correlation)
+WTURN3= 1.687220 (turns, 3rd order)
+WTURN4= 0.662300 (turns, 4th order)
+WTURN6= 0.000000 (turns, 6th order)
+
+Hydrogen-bonding correlation between contact pairs of peptide groups
+
+Scaling factor of 1,4 SC-p interactions: 0.400
+General scaling factor of SC-p interactions: 1.000
+
+Energy-term weights (scaled):
+
+WSCC= 1.352790 (SC-SC)
+WSCP= 1.593040 (SC-p)
+WELEC= 0.715340 (p-p electr)
+WVDWPP= 0.113710 (p-p VDW)
+WBOND= 1.000000 (stretching)
+WANG= 1.138730 (bending)
+WSCLOC= 0.162580 (SC local)
+WTOR= 1.985990 (torsional)
+WTORD= 1.570690 (double torsional)
+WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
+WEL_LOC= 0.160360 (multi-body 3-rd order)
+WCORR4= 0.428870 (multi-body 4th order)
+WCORR5= 0.000000 (multi-body 5th order)
+WCORR6= 0.000000 (multi-body 6th order)
+WSCCOR= 0.000000 (back-scloc correlatkion)
+WTURN3= 1.687220 (turns, 3rd order)
+WTURN4= 0.662300 (turns, 4th order)
+WTURN6= 0.000000 (turns, 6th order)
+ Reference temperature for weights calculation: 300.000000000000
+ 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 SS_DEPTH -7.39571661678271
+ HT 0.000000000000000E+000
+PDB data will be read from file native.pdb
+ Nres: 66
+Backbone and SC coordinates as read from the PDB
+ 1 21 D -16.309 1.688 -2.582 -16.309 1.688 -2.582
+ 2 13 GLN -14.237 -0.233 0.024 -13.329 -2.478 -1.370
+ 3 15 GLU -13.142 3.240 1.229 -15.062 5.248 0.948
+ 4 15 GLU -11.070 1.319 3.835 -11.736 1.182 6.069
+ 5 5 LEU -8.746 -0.695 1.565 -8.382 -2.246 0.216
+ 6 6 VAL -7.565 2.726 0.297 -8.204 3.623 -0.690
+ 7 19 LYS -6.781 4.350 3.703 -8.097 3.632 6.171
+ 8 9 ALA -5.100 1.133 4.800 -5.457 0.459 4.842
+ 9 3 PHE -3.074 0.840 1.534 -2.216 0.062 -1.209
+ 10 19 LYS -1.718 4.432 1.598 -2.926 6.261 0.150
+ 11 9 ALA -1.008 4.156 5.359 -1.530 4.006 5.894
+ 12 5 LEU 0.932 0.838 5.078 -0.091 -0.942 5.176
+ 13 5 LEU 3.201 2.333 2.390 2.359 2.035 0.462
+ 14 19 LYS 3.722 5.651 4.228 2.011 8.138 3.572
+ 15 15 GLU 4.889 3.695 7.339 3.014 2.255 8.839
+ 16 15 GLU 7.952 2.536 5.280 9.227 5.009 4.955
+ 17 19 LYS 8.107 -1.170 6.208 6.887 -3.146 8.081
+ 18 3 PHE 6.988 -3.256 3.193 4.409 -3.311 4.506
+ 19 12 SER 9.713 -4.027 0.642 10.555 -4.936 0.987
+ 20 12 SER 7.481 -5.760 -1.956 7.823 -6.965 -1.668
+ 21 13 GLN 3.881 -6.254 -3.192 3.908 -6.241 -6.014
+ 22 10 GLY 3.381 -9.715 -1.630 3.381 -9.715 -1.630
+ 23 15 GLU 4.541 -8.211 1.698 7.003 -7.296 2.662
+ 24 4 ILE 1.687 -5.642 1.826 1.369 -3.998 0.782
+ 25 6 VAL -0.672 -8.266 0.268 -0.625 -9.096 -0.962
+ 26 9 ALA -0.311 -10.449 3.388 0.314 -10.853 3.556
+ 27 9 ALA -0.285 -7.406 5.737 0.146 -6.785 5.638
+ 28 5 LEU -3.787 -6.236 4.693 -3.728 -4.706 3.209
+ 29 13 GLN -5.111 -9.810 5.218 -4.750 -11.659 3.241
+ 30 15 GLU -4.063 -9.457 8.886 -1.800 -10.677 9.444
+ 31 13 GLN -5.556 -5.922 9.050 -4.273 -3.666 8.295
+ 32 10 GLY -9.043 -7.028 7.983 -9.043 -7.028 7.983
+ 33 3 PHE -9.236 -7.443 4.186 -8.648 -4.530 4.349
+ 34 16 ASP -10.085 -10.878 2.746 -10.576 -11.938 4.336
+ 35 14 ASN -10.366 -9.355 -0.749 -11.669 -8.620 -2.061
+ 36 4 ILE -6.666 -8.815 -1.521 -5.735 -7.527 -0.740
+ 37 14 ASN -4.112 -10.531 -3.790 -5.331 -10.719 -5.404
+ 38 13 GLN -0.839 -9.851 -5.697 1.438 -11.095 -6.768
+ 39 12 SER -2.831 -8.353 -8.619 -3.400 -8.824 -9.661
+ 40 19 LYS -4.847 -6.064 -6.268 -7.573 -6.010 -5.771
+ 41 6 VAL -1.629 -4.811 -4.621 -0.876 -5.364 -3.479
+ 42 12 SER 0.308 -4.380 -7.908 0.239 -5.402 -8.672
+ 43 18 ARG -2.731 -2.580 -9.403 -6.011 -4.224 -10.572
+ 44 2 MET -3.067 -0.279 -6.357 -4.807 -0.653 -4.435
+ 45 5 LEU 0.702 0.517 -6.486 2.219 -0.659 -5.555
+ 46 11 THR 0.427 1.623 -10.137 0.605 0.736 -11.300
+ 47 19 LYS -3.011 3.276 -9.570 -5.552 3.837 -8.502
+ 48 3 PHE -2.009 5.280 -6.459 -3.886 4.123 -4.435
+ 49 10 GLY 1.542 5.816 -7.773 1.542 5.816 -7.773
+ 50 9 ALA 3.792 4.575 -4.952 3.646 3.966 -4.515
+ 51 6 VAL 7.622 4.751 -5.047 7.847 6.219 -5.021
+ 52 18 ARG 10.428 2.424 -3.849 11.262 -0.883 -4.920
+ 53 11 THR 12.904 4.377 -1.669 12.091 5.585 -1.446
+ 54 18 ARG 15.633 3.865 0.946 18.657 5.665 0.476
+ 55 14 ASN 14.264 4.252 4.509 13.957 2.420 5.346
+ 56 9 ALA 16.059 5.178 7.773 15.732 5.188 8.463
+ 57 19 LYS 18.245 2.019 7.568 17.066 1.010 9.995
+ 58 2 MET 18.831 2.221 3.772 21.357 2.292 4.155
+ 59 15 GLU 16.237 -0.535 3.103 15.774 -2.269 5.202
+ 60 2 MET 14.551 -0.156 -0.310 15.668 0.539 -1.836
+ 61 6 VAL 10.872 -0.175 0.734 10.898 -0.113 2.210
+ 62 8 TYR 7.591 1.054 -0.763 6.627 -0.936 -3.346
+ 63 1 CYS 6.468 4.552 0.283 7.523 5.455 0.202
+ 64 5 LEU 4.018 7.228 -0.855 1.922 7.134 -0.884
+ 65 20 PRO 5.035 10.521 -2.593 4.654 9.728 -3.703
+ 66 9 ALA 2.971 13.760 -2.518 3.081 14.361 -2.973
+ 67 21 D 3.988 17.053 -4.256 3.988 17.053 -4.256
+nsup= 65 nstart_sup= 2
+ ITEL
+ 1 21 0
+ 2 13 1
+ 3 15 1
+ 4 15 1
+ 5 5 1
+ 6 6 1
+ 7 19 1
+ 8 9 1
+ 9 3 1
+ 10 19 1
+ 11 9 1
+ 12 5 1
+ 13 5 1
+ 14 19 1
+ 15 15 1
+ 16 15 1
+ 17 19 1
+ 18 3 1
+ 19 12 1
+ 20 12 1
+ 21 13 1
+ 22 10 1
+ 23 15 1
+ 24 4 1
+ 25 6 1
+ 26 9 1
+ 27 9 1
+ 28 5 1
+ 29 13 1
+ 30 15 1
+ 31 13 1
+ 32 10 1
+ 33 3 1
+ 34 16 1
+ 35 14 1
+ 36 4 1
+ 37 14 1
+ 38 13 1
+ 39 12 1
+ 40 19 1
+ 41 6 1
+ 42 12 1
+ 43 18 1
+ 44 2 1
+ 45 5 1
+ 46 11 1
+ 47 19 1
+ 48 3 1
+ 49 10 1
+ 50 9 1
+ 51 6 1
+ 52 18 1
+ 53 11 1
+ 54 18 1
+ 55 14 1
+ 56 9 1
+ 57 19 1
+ 58 2 1
+ 59 15 1
+ 60 2 1
+ 61 6 1
+ 62 8 1
+ 63 1 1
+ 64 5 2
+ 65 20 1
+ 66 9 0
+ ns= 0 iss:
+nsup= 65
+ nsup= 65 nstart_sup= 2 nstart_seq= 2
+ NZ_START= 2 NZ_END= 66
+ IZ_SC= 0
+ Contact order: 0.253316749585406
+ Shifting contacts: 2 2
+ 1 LEU 5 GLN 2
+ 2 LYS 7 GLU 4
+ 3 ALA 8 LEU 5
+ 4 ALA 11 ALA 8
+ 5 LEU 12 ALA 8
+ 6 LEU 13 PHE 9
+ 7 GLU 15 LEU 12
+ 8 PHE 18 LEU 12
+ 9 GLU 23 PHE 18
+ 10 GLU 23 SER 19
+ 11 GLU 23 SER 20
+ 12 ILE 24 PHE 9
+ 13 ILE 24 LEU 12
+ 14 ILE 24 LEU 13
+ 15 ILE 24 PHE 18
+ 16 VAL 25 GLY 22
+ 17 ALA 27 LEU 12
+ 18 ALA 27 PHE 18
+ 19 ALA 27 ILE 24
+ 20 LEU 28 LEU 5
+ 21 LEU 28 ALA 8
+ 22 LEU 28 LEU 12
+ 23 LEU 28 ILE 24
+ 24 GLN 29 ALA 26
+ 25 GLN 31 LEU 12
+ 26 GLN 31 LEU 28
+ 27 PHE 33 LEU 5
+ 28 PHE 33 ALA 8
+ 29 PHE 33 LEU 28
+ 30 ILE 36 LEU 5
+ 31 ILE 36 VAL 25
+ 32 ILE 36 LEU 28
+ 33 ILE 36 GLN 29
+ 34 GLN 38 GLN 21
+ 35 LYS 40 ILE 36
+ 36 LYS 40 ASN 37
+ 37 VAL 41 PHE 9
+ 38 VAL 41 GLN 21
+ 39 VAL 41 ILE 24
+ 40 VAL 41 VAL 25
+ 41 VAL 41 ILE 36
+ 42 SER 42 GLN 21
+ 43 SER 42 SER 39
+ 44 MET 44 LEU 5
+ 45 MET 44 PHE 9
+ 46 LEU 45 PHE 9
+ 47 LEU 45 LEU 13
+ 48 LEU 45 GLN 21
+ 49 LEU 45 VAL 41
+ 50 LEU 45 SER 42
+ 51 PHE 48 VAL 6
+ 52 PHE 48 PHE 9
+ 53 PHE 48 LYS 10
+ 54 PHE 48 MET 44
+ 55 ALA 50 LEU 13
+ 56 ALA 50 LEU 45
+ 57 ASN 55 GLU 16
+ 58 GLU 59 ASN 55
+ 59 MET 60 ARG 52
+ 60 VAL 61 SER 19
+ 61 VAL 61 ASN 55
+ 62 TYR 62 LEU 45
+ 63 TYR 62 ARG 52
+ 64 CYS 63 LEU 13
+ 65 CYS 63 GLU 16
+ 66 CYS 63 VAL 51
+ 67 CYS 63 THR 53
+ 68 LEU 64 LYS 10
+ 69 LEU 64 LEU 13
+ 70 LEU 64 LYS 14
+ 71 LEU 64 ALA 50
+ 72 PRO 65 VAL 51
+intinname
+1aoy_csa_GB000.int
+
+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
+GLN 2 3.800 0.000 0.000 2.240 134.341 -124.887
+GLU 3 3.800 85.088 0.000 2.254 145.984 -119.712
+GLU 4 3.800 85.088 -180.000 2.254 165.761 -119.383
+LEU 5 3.800 100.862 61.029 1.939 150.012 -43.998
+VAL 6 3.800 85.042 60.101 1.410 143.527 -76.712
+LYS 7 3.800 98.415 51.719 2.541 102.244 -53.662
+ALA 8 3.800 89.333 43.772 0.743 124.673 -73.856
+PHE 9 3.800 93.002 47.600 2.299 145.839 -17.616
+LYS 10 3.800 95.761 50.088 2.541 145.353 -103.968
+ALA 11 3.800 90.825 42.865 0.743 126.329 -72.874
+LEU 12 3.800 94.796 50.779 1.939 145.616 -102.635
+LEU 13 3.800 90.765 52.347 1.939 135.062 -104.680
+LYS 14 3.800 94.712 44.257 2.541 153.069 -110.877
+GLU 15 3.800 89.364 54.034 2.254 143.083 -101.827
+GLU 16 3.800 87.833 65.911 2.254 143.650 -140.617
+LYS 17 3.800 101.146 -136.156 2.541 132.944 -50.123
+PHE 18 3.800 108.949 108.066 2.299 142.643 176.338
+SER 19 3.800 115.328 84.879 1.150 120.744 -81.597
+SER 20 3.800 97.388 -174.849 1.150 122.149 -92.963
+GLN 21 3.800 145.229 19.035 2.240 122.899 -94.618
+GLY 22 3.800 96.167 -102.179 0.000 0.000 0.000
+GLU 23 3.800 87.708 52.129 2.254 144.881 -71.230
+ILE 24 3.800 93.813 60.495 1.776 129.903 -67.944
+VAL 25 3.800 89.196 36.496 1.410 137.929 -68.865
+ALA 26 3.800 90.061 64.876 0.743 127.392 -75.856
+ALA 27 3.800 92.711 37.778 0.743 125.959 -73.533
+LEU 28 3.800 93.953 60.852 1.939 144.428 -118.273
+GLN 29 3.800 89.639 49.049 2.240 146.235 -107.818
+GLU 30 3.800 87.187 61.120 2.254 145.032 -115.829
+GLN 31 3.800 91.109 44.322 2.240 149.438 -92.025
+GLY 32 3.800 94.394 56.746 0.000 0.000 0.000
+PHE 33 3.800 110.834 -80.743 2.299 139.568 176.940
+ASP 34 3.800 118.883 119.108 1.709 145.744 -151.055
+ASN 35 3.800 90.156 171.891 1.684 165.457 -24.707
+ILE 36 3.800 99.786 74.292 1.776 171.076 -2.676
+ASN 37 3.800 134.742 106.179 1.684 111.842 -90.686
+GLN 38 3.800 141.528 154.314 2.240 141.482 -55.701
+SER 39 3.800 90.276 -83.188 1.150 149.270 -72.325
+LYS 40 3.800 92.229 49.958 2.541 169.764 -115.140
+VAL 41 3.800 90.983 50.412 1.410 143.767 -77.293
+SER 42 3.800 95.311 43.548 1.150 110.306 -77.022
+ARG 43 3.800 89.235 46.977 3.020 137.190 -80.014
+MET 44 3.800 92.375 48.901 2.142 153.603 -103.522
+LEU 45 3.800 90.668 48.245 1.939 148.604 -94.635
+THR 46 3.800 91.224 54.604 1.393 139.687 -84.515
+LYS 47 3.800 92.734 37.794 2.541 125.280 -22.637
+PHE 48 3.800 96.336 49.291 2.299 139.267 -136.897
+GLY 49 3.800 92.128 34.111 0.000 0.000 0.000
+ALA 50 3.800 104.355 -126.423 0.743 149.390 -68.581
+VAL 51 3.800 123.753 -177.197 1.410 150.382 -108.385
+ARG 52 3.800 134.004 -142.309 3.020 169.545 -60.351
+THR 53 3.800 109.931 -128.122 1.393 146.483 -104.053
+ARG 54 3.800 141.590 160.792 3.020 137.298 -86.171
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+ALA 66 3.800 124.679 -154.465 0.743 64.215 12.653
+D 67 3.800 124.679 -180.000 0.000 0.000 0.000
+
+
+********************************************************************************
+ Processor 3: end reading molecular data.
+********************************************************************************
+
+
+Energy minimization of multiple conformations calculation.
+
+Conformations will be energy-minimized.
+********************************************************************************
+
+CG processor 3 is finishing work.
+ Total wall clock time 17.0195312500000 sec
--- /dev/null
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--- /dev/null
+# WSC WSCP WELEC WANG WSCLOC WTOR WTORD WCORR WCORR5 WCORR6 WEL_LOC WTURN3 WTURN4 WTURN6 SCAL14 WSTRAIN WBOND WVDWPP WSCCOR
+# EVDW SC-SC EVDW2 SC-p EES p-p EBE bend ESC SCloc ETORS ETORSD ECORR4 ECORR5 ECORR6 EELLO ETURN3 ETURN4 ETURN6 UCONST EVDW2_14 EHPB ESTR EVDWPP ESCCOR ETOT total RMSD nat.contact nnt.contact cont.order
+ 3 -202.610 220.843 -477.475 -127.476 99.054 68.935 0.969 -370.397 0.000 0.000 -16.624 95.627 -2.979 0.000 0.000 0.000 0.000 0.000 -58.354 0.000 -263.247 9.586 0.389 0.714 0.201
+ 1 -195.048 221.300 -485.122 -128.035 103.559 69.945 0.441 -377.197 0.000 0.000 -15.152 97.882 -3.300 0.000 0.000 0.000 0.000 0.000 -77.459 0.000 -257.746 8.351 0.375 0.716 0.221
+ 2 -188.955 222.439 -486.256 -118.849 103.974 68.828 -0.908 -381.759 0.000 0.000 -13.976 95.571 -4.634 0.000 0.000 0.000 0.000 0.000 -59.870 0.000 -246.861 8.617 0.389 0.696 0.204
+ 4 -180.432 208.805 -454.743 -115.110 75.679 63.971 -1.341 -356.256 0.000 0.000 -21.020 89.955 1.599 0.000 0.000 0.000 0.000 0.000 -55.263 0.000 -240.191 3.504 0.417 0.663 0.169
+ 6 -185.275 203.325 -443.487 -120.466 116.367 65.039 1.283 -342.505 0.000 0.000 -4.181 91.942 -1.206 0.000 0.000 0.000 0.000 0.000 -67.820 0.000 -232.000 7.943 0.417 0.684 0.173
+ 5 -196.545 216.106 -467.589 -119.677 106.117 67.543 0.445 -363.718 0.000 0.000 -7.090 92.852 -0.454 0.000 0.000 0.000 0.000 0.000 -63.876 0.000 -248.321 7.518 0.472 0.646 0.185
+ 7 -202.694 228.888 -491.507 -128.078 95.499 70.083 1.118 -382.572 0.000 0.000 -22.106 96.251 -2.777 0.000 0.000 0.000 0.000 0.000 -62.423 0.000 -264.709 9.712 0.417 0.684 0.222
+ 9 -201.892 210.342 -444.093 -124.924 99.645 66.389 1.127 -348.765 0.000 0.000 -29.336 88.373 -3.044 0.000 0.000 0.000 0.000 0.000 -65.765 0.000 -262.819 3.564 0.611 0.556 0.226
+ 8 -182.348 217.755 -492.811 -117.771 109.886 70.711 -1.838 -385.107 0.000 0.000 -22.531 98.616 -4.989 0.000 0.000 0.000 0.000 0.000 -34.055 0.000 -240.576 9.810 0.417 0.684 0.218
+ 10 -190.443 209.439 -445.709 -119.431 102.024 63.686 -2.528 -349.602 0.000 0.000 -10.774 90.868 3.903 0.000 0.000 0.000 0.000 0.000 -76.456 0.000 -244.179 9.271 0.458 0.637 0.200
--- /dev/null
+REMARK
+ATOM 98 N GLN 1 -15.679 0.055 -0.055 1.00 1.12 N
+ATOM 99 CA GLN 1 -14.237 -0.233 0.024 1.00 0.87 C
+ATOM 100 C GLN 1 -13.387 1.041 0.160 1.00 0.74 C
+ATOM 101 O GLN 1 -12.242 1.087 -0.296 1.00 0.75 O
+ATOM 102 CB GLN 1 -13.792 -1.093 -1.176 1.00 1.05 C
+ATOM 103 CG GLN 1 -13.743 -2.577 -0.832 1.00 1.31 C
+ATOM 104 CD GLN 1 -12.959 -3.405 -1.838 1.00 1.15 C
+ATOM 105 OE1 GLN 1 -12.945 -3.102 -3.031 1.00 1.76 O
+ATOM 106 NE2 GLN 1 -12.301 -4.459 -1.368 1.00 1.09 N
+ATOM 107 H GLN 1 -16.127 0.019 -0.932 1.00 1.46 H
+ATOM 108 HA GLN 1 -14.082 -0.820 0.917 1.00 0.85 H
+ATOM 109 1HB GLN 1 -14.487 -0.952 -1.991 1.00 1.15 H
+ATOM 110 2HB GLN 1 -12.808 -0.789 -1.499 1.00 1.27 H
+ATOM 111 1HG GLN 1 -13.285 -2.683 0.143 1.00 1.98 H
+ATOM 112 2HG GLN 1 -14.755 -2.956 -0.790 1.00 1.78 H
+ATOM 113 1HE2 GLN 1 -11.791 -5.008 -2.001 1.00 1.34 H
+ATOM 114 2HE2 GLN 1 -12.354 -4.650 -0.404 1.00 1.31 H
+ATOM 115 N GLU 2 -13.895 2.019 0.915 1.00 0.74 N
+ATOM 116 CA GLU 2 -13.142 3.240 1.229 1.00 0.76 C
+ATOM 117 C GLU 2 -12.154 2.990 2.387 1.00 0.68 C
+ATOM 118 O GLU 2 -11.572 3.929 2.931 1.00 0.98 O
+ATOM 119 CB GLU 2 -14.100 4.390 1.593 1.00 0.92 C
+ATOM 120 CG GLU 2 -15.107 4.720 0.496 1.00 1.50 C
+ATOM 121 CD GLU 2 -15.825 6.035 0.727 1.00 1.93 C
+ATOM 122 OE1 GLU 2 -16.687 6.092 1.623 1.00 2.24 O
+ATOM 123 OE2 GLU 2 -15.514 7.013 0.022 1.00 2.61 O
+ATOM 124 H GLU 2 -14.787 1.899 1.307 1.00 0.80 H
+ATOM 125 HA GLU 2 -12.579 3.522 0.348 1.00 0.80 H
+ATOM 126 1HB GLU 2 -14.645 4.123 2.487 1.00 1.18 H
+ATOM 127 2HB GLU 2 -13.516 5.279 1.791 1.00 1.26 H
+ATOM 128 1HG GLU 2 -14.584 4.773 -0.448 1.00 1.94 H
+ATOM 129 2HG GLU 2 -15.844 3.930 0.452 1.00 1.85 H
+ATOM 130 N GLU 3 -11.986 1.714 2.764 1.00 0.41 N
+ATOM 131 CA GLU 3 -11.070 1.319 3.835 1.00 0.38 C
+ATOM 132 C GLU 3 -9.781 0.753 3.251 1.00 0.34 C
+ATOM 133 O GLU 3 -8.684 1.140 3.656 1.00 0.43 O
+ATOM 134 CB GLU 3 -11.736 0.290 4.758 1.00 0.42 C
+ATOM 135 CG GLU 3 -12.637 0.925 5.810 1.00 0.62 C
+ATOM 136 CD GLU 3 -11.870 1.397 7.026 1.00 1.46 C
+ATOM 137 OE1 GLU 3 -11.495 0.549 7.856 1.00 2.19 O
+ATOM 138 OE2 GLU 3 -11.605 2.610 7.130 1.00 2.23 O
+ATOM 139 H GLU 3 -12.464 1.009 2.268 1.00 0.43 H
+ATOM 140 HA GLU 3 -10.830 2.199 4.415 1.00 0.45 H
+ATOM 141 1HB GLU 3 -12.331 -0.384 4.160 1.00 0.47 H
+ATOM 142 2HB GLU 3 -10.969 -0.280 5.266 1.00 0.51 H
+ATOM 143 1HG GLU 3 -13.141 1.774 5.370 1.00 1.19 H
+ATOM 144 2HG GLU 3 -13.369 0.198 6.123 1.00 1.07 H
+ATOM 145 N LEU 4 -9.913 -0.112 2.241 1.00 0.28 N
+ATOM 146 CA LEU 4 -8.746 -0.695 1.565 1.00 0.29 C
+ATOM 147 C LEU 4 -7.808 0.397 1.027 1.00 0.26 C
+ATOM 148 O LEU 4 -6.613 0.176 0.891 1.00 0.30 O
+ATOM 149 CB LEU 4 -9.195 -1.624 0.424 1.00 0.35 C
+ATOM 150 CG LEU 4 -8.073 -2.399 -0.286 1.00 0.35 C
+ATOM 151 CD1 LEU 4 -7.240 -3.178 0.721 1.00 0.60 C
+ATOM 152 CD2 LEU 4 -8.654 -3.332 -1.342 1.00 1.01 C
+ATOM 153 H LEU 4 -10.812 -0.363 1.943 1.00 0.29 H
+ATOM 154 HA LEU 4 -8.209 -1.280 2.298 1.00 0.31 H
+ATOM 155 1HB LEU 4 -9.888 -2.343 0.833 1.00 0.46 H
+ATOM 156 2HB LEU 4 -9.714 -1.030 -0.315 1.00 0.46 H
+ATOM 157 HG LEU 4 -7.418 -1.704 -0.785 1.00 0.78 H
+ATOM 158 1HD1 LEU 4 -7.888 -3.654 1.439 1.00 1.20 H
+ATOM 159 2HD1 LEU 4 -6.665 -3.929 0.203 1.00 1.30 H
+ATOM 160 3HD1 LEU 4 -6.567 -2.505 1.231 1.00 1.27 H
+ATOM 161 1HD2 LEU 4 -9.328 -2.780 -1.978 1.00 1.59 H
+ATOM 162 2HD2 LEU 4 -7.854 -3.743 -1.941 1.00 1.54 H
+ATOM 163 3HD2 LEU 4 -9.191 -4.134 -0.861 1.00 1.57 H
+ATOM 164 N VAL 5 -8.357 1.594 0.780 1.00 0.26 N
+ATOM 165 CA VAL 5 -7.565 2.726 0.297 1.00 0.29 C
+ATOM 166 C VAL 5 -6.819 3.433 1.435 1.00 0.29 C
+ATOM 167 O VAL 5 -5.662 3.785 1.268 1.00 0.37 O
+ATOM 168 CB VAL 5 -8.445 3.758 -0.462 1.00 0.36 C
+ATOM 169 CG1 VAL 5 -7.607 4.924 -0.984 1.00 0.43 C
+ATOM 170 CG2 VAL 5 -9.199 3.085 -1.610 1.00 0.49 C
+ATOM 171 H VAL 5 -9.319 1.718 0.944 1.00 0.28 H
+ATOM 172 HA VAL 5 -6.825 2.334 -0.399 1.00 0.31 H
+ATOM 173 HB VAL 5 -9.174 4.161 0.231 1.00 0.43 H
+ATOM 174 1HG1 VAL 5 -6.602 4.585 -1.199 1.00 1.12 H
+ATOM 175 2HG1 VAL 5 -8.056 5.316 -1.886 1.00 1.07 H
+ATOM 176 3HG1 VAL 5 -7.568 5.705 -0.235 1.00 1.14 H
+ATOM 177 1HG2 VAL 5 -8.794 2.099 -1.785 1.00 1.19 H
+ATOM 178 2HG2 VAL 5 -10.244 3.002 -1.355 1.00 1.17 H
+ATOM 179 3HG2 VAL 5 -9.097 3.677 -2.507 1.00 1.06 H
+ATOM 180 N LYS 6 -7.471 3.681 2.582 1.00 0.26 N
+ATOM 181 CA LYS 6 -6.781 4.350 3.703 1.00 0.30 C
+ATOM 182 C LYS 6 -5.687 3.449 4.251 1.00 0.27 C
+ATOM 183 O LYS 6 -4.542 3.871 4.433 1.00 0.32 O
+ATOM 184 CB LYS 6 -7.762 4.802 4.801 1.00 0.38 C
+ATOM 185 CG LYS 6 -8.598 3.716 5.465 1.00 1.15 C
+ATOM 186 CD LYS 6 -7.832 2.999 6.570 1.00 2.01 C
+ATOM 187 CE LYS 6 -8.293 3.425 7.963 1.00 2.92 C
+ATOM 188 NZ LYS 6 -9.314 2.500 8.524 1.00 3.46 N
+ATOM 189 H LYS 6 -8.381 3.339 2.711 1.00 0.26 H
+ATOM 190 HA LYS 6 -6.307 5.231 3.307 1.00 0.34 H
+ATOM 191 1HB LYS 6 -7.196 5.291 5.571 1.00 1.19 H
+ATOM 192 2HB LYS 6 -8.441 5.508 4.363 1.00 1.13 H
+ATOM 193 1HG LYS 6 -9.480 4.173 5.891 1.00 1.47 H
+ATOM 194 2HG LYS 6 -8.896 3.008 4.723 1.00 1.76 H
+ATOM 195 1HD LYS 6 -7.980 1.934 6.462 1.00 2.35 H
+ATOM 196 2HD LYS 6 -6.784 3.231 6.466 1.00 2.29 H
+ATOM 197 1HE LYS 6 -7.437 3.439 8.622 1.00 3.24 H
+ATOM 198 2HE LYS 6 -8.712 4.419 7.903 1.00 3.43 H
+ATOM 199 1HZ LYS 6 -8.955 1.515 8.513 1.00 3.95 H
+ATOM 200 2HZ LYS 6 -9.540 2.764 9.515 1.00 3.61 H
+ATOM 201 3HZ LYS 6 -10.195 2.540 7.960 1.00 3.73 H
+ATOM 202 N ALA 7 -6.031 2.176 4.366 1.00 0.25 N
+ATOM 203 CA ALA 7 -5.100 1.133 4.800 1.00 0.26 C
+ATOM 204 C ALA 7 -3.888 1.037 3.862 1.00 0.22 C
+ATOM 205 O ALA 7 -2.751 1.109 4.314 1.00 0.22 O
+ATOM 206 CB ALA 7 -5.814 -0.215 4.885 1.00 0.30 C
+ATOM 207 H ALA 7 -6.965 1.942 4.181 1.00 0.27 H
+ATOM 208 HA ALA 7 -4.754 1.389 5.791 1.00 0.30 H
+ATOM 209 1HB ALA 7 -6.295 -0.435 3.942 1.00 1.08 H
+ATOM 210 2HB ALA 7 -5.096 -0.991 5.109 1.00 1.02 H
+ATOM 211 3HB ALA 7 -6.556 -0.181 5.667 1.00 1.08 H
+ATOM 212 N PHE 8 -4.145 0.939 2.546 1.00 0.21 N
+ATOM 213 CA PHE 8 -3.074 0.840 1.534 1.00 0.19 C
+ATOM 214 C PHE 8 -2.062 1.992 1.660 1.00 0.17 C
+ATOM 215 O PHE 8 -0.887 1.764 1.943 1.00 0.21 O
+ATOM 216 CB PHE 8 -3.671 0.815 0.111 1.00 0.19 C
+ATOM 217 CG PHE 8 -2.716 0.294 -0.929 1.00 0.17 C
+ATOM 218 CD1 PHE 8 -2.562 -1.071 -1.121 1.00 1.22 C
+ATOM 219 CD2 PHE 8 -1.968 1.165 -1.706 1.00 1.16 C
+ATOM 220 CE1 PHE 8 -1.692 -1.553 -2.070 1.00 1.21 C
+ATOM 221 CE2 PHE 8 -1.090 0.682 -2.656 1.00 1.17 C
+ATOM 222 CZ PHE 8 -0.953 -0.676 -2.833 1.00 0.16 C
+ATOM 223 H PHE 8 -5.080 0.894 2.250 1.00 0.24 H
+ATOM 224 HA PHE 8 -2.553 -0.094 1.708 1.00 0.19 H
+ATOM 225 1HB PHE 8 -4.533 0.176 0.098 1.00 0.21 H
+ATOM 226 2HB PHE 8 -3.977 1.814 -0.174 1.00 0.21 H
+ATOM 227 HD1 PHE 8 -3.135 -1.763 -0.520 1.00 2.15 H
+ATOM 228 HD2 PHE 8 -2.077 2.231 -1.567 1.00 2.09 H
+ATOM 229 HE1 PHE 8 -1.578 -2.617 -2.205 1.00 2.13 H
+ATOM 230 HE2 PHE 8 -0.516 1.368 -3.265 1.00 2.10 H
+ATOM 231 HZ PHE 8 -0.269 -1.054 -3.572 1.00 0.18 H
+ATOM 232 N LYS 9 -2.548 3.228 1.499 1.00 0.17 N
+ATOM 233 CA LYS 9 -1.718 4.432 1.598 1.00 0.17 C
+ATOM 234 C LYS 9 -0.948 4.506 2.925 1.00 0.14 C
+ATOM 235 O LYS 9 0.222 4.880 2.945 1.00 0.14 O
+ATOM 236 CB LYS 9 -2.606 5.679 1.450 1.00 0.25 C
+ATOM 237 CG LYS 9 -3.626 5.586 0.315 1.00 0.64 C
+ATOM 238 CD LYS 9 -3.055 6.019 -1.019 1.00 0.58 C
+ATOM 239 CE LYS 9 -3.352 7.488 -1.322 1.00 0.82 C
+ATOM 240 NZ LYS 9 -3.200 8.364 -0.120 1.00 0.93 N
+ATOM 241 H LYS 9 -3.495 3.338 1.254 1.00 0.22 H
+ATOM 242 HA LYS 9 -1.006 4.405 0.785 1.00 0.16 H
+ATOM 243 1HB LYS 9 -3.155 5.827 2.372 1.00 0.37 H
+ATOM 244 2HB LYS 9 -1.975 6.536 1.279 1.00 0.34 H
+ATOM 245 1HG LYS 9 -3.944 4.569 0.214 1.00 1.46 H
+ATOM 246 2HG LYS 9 -4.481 6.204 0.555 1.00 1.28 H
+ATOM 247 1HD LYS 9 -1.989 5.854 -1.013 1.00 1.08 H
+ATOM 248 2HD LYS 9 -3.506 5.407 -1.789 1.00 1.13 H
+ATOM 249 1HE LYS 9 -2.680 7.832 -2.099 1.00 1.24 H
+ATOM 250 2HE LYS 9 -4.369 7.560 -1.676 1.00 1.32 H
+ATOM 251 1HZ LYS 9 -2.630 7.891 0.604 1.00 1.40 H
+ATOM 252 2HZ LYS 9 -2.730 9.266 -0.382 1.00 1.45 H
+ATOM 253 3HZ LYS 9 -4.142 8.586 0.289 1.00 1.45 H
+ATOM 254 N ALA 10 -1.616 4.144 4.025 1.00 0.15 N
+ATOM 255 CA ALA 10 -1.008 4.156 5.359 1.00 0.16 C
+ATOM 256 C ALA 10 0.157 3.164 5.460 1.00 0.15 C
+ATOM 257 O ALA 10 1.260 3.539 5.856 1.00 0.18 O
+ATOM 258 CB ALA 10 -2.052 3.856 6.430 1.00 0.20 C
+ATOM 259 H ALA 10 -2.547 3.854 3.935 1.00 0.17 H
+ATOM 260 HA ALA 10 -0.630 5.155 5.539 1.00 0.18 H
+ATOM 261 1HB ALA 10 -2.859 4.570 6.359 1.00 1.02 H
+ATOM 262 2HB ALA 10 -2.441 2.858 6.289 1.00 1.08 H
+ATOM 263 3HB ALA 10 -1.597 3.930 7.408 1.00 0.98 H
+ATOM 264 N LEU 11 -0.094 1.903 5.062 1.00 0.15 N
+ATOM 265 CA LEU 11 0.932 0.838 5.078 1.00 0.17 C
+ATOM 266 C LEU 11 2.219 1.281 4.377 1.00 0.15 C
+ATOM 267 O LEU 11 3.320 1.114 4.906 1.00 0.19 O
+ATOM 268 CB LEU 11 0.399 -0.430 4.385 1.00 0.21 C
+ATOM 269 CG LEU 11 -0.657 -1.225 5.161 1.00 0.25 C
+ATOM 270 CD1 LEU 11 -0.774 -2.635 4.602 1.00 0.27 C
+ATOM 271 CD2 LEU 11 -0.353 -1.257 6.652 1.00 0.33 C
+ATOM 272 H LEU 11 -0.997 1.681 4.745 1.00 0.16 H
+ATOM 273 HA LEU 11 1.161 0.614 6.109 1.00 0.21 H
+ATOM 274 1HB LEU 11 -0.035 -0.138 3.440 1.00 0.21 H
+ATOM 275 2HB LEU 11 1.231 -1.088 4.181 1.00 0.24 H
+ATOM 276 HG LEU 11 -1.606 -0.743 5.034 1.00 0.33 H
+ATOM 277 1HD1 LEU 11 -1.059 -2.584 3.562 1.00 0.98 H
+ATOM 278 2HD1 LEU 11 0.176 -3.142 4.691 1.00 1.10 H
+ATOM 279 3HD1 LEU 11 -1.525 -3.181 5.154 1.00 1.06 H
+ATOM 280 1HD2 LEU 11 0.693 -1.470 6.810 1.00 1.09 H
+ATOM 281 2HD2 LEU 11 -0.597 -0.298 7.087 1.00 0.94 H
+ATOM 282 3HD2 LEU 11 -0.950 -2.025 7.121 1.00 1.04 H
+ATOM 283 N LEU 12 2.063 1.847 3.181 1.00 0.12 N
+ATOM 284 CA LEU 12 3.201 2.333 2.390 1.00 0.12 C
+ATOM 285 C LEU 12 3.930 3.477 3.099 1.00 0.13 C
+ATOM 286 O LEU 12 5.150 3.451 3.245 1.00 0.15 O
+ATOM 287 CB LEU 12 2.730 2.807 1.010 1.00 0.12 C
+ATOM 288 CG LEU 12 1.932 1.780 0.201 1.00 0.13 C
+ATOM 289 CD1 LEU 12 1.071 2.488 -0.832 1.00 0.22 C
+ATOM 290 CD2 LEU 12 2.861 0.765 -0.457 1.00 0.15 C
+ATOM 291 H LEU 12 1.149 1.946 2.824 1.00 0.12 H
+ATOM 292 HA LEU 12 3.889 1.512 2.259 1.00 0.13 H
+ATOM 293 1HB LEU 12 2.113 3.683 1.146 1.00 0.15 H
+ATOM 294 2HB LEU 12 3.601 3.089 0.433 1.00 0.14 H
+ATOM 295 HG LEU 12 1.274 1.240 0.862 1.00 0.17 H
+ATOM 296 1HD1 LEU 12 1.294 3.547 -0.825 1.00 1.03 H
+ATOM 297 2HD1 LEU 12 1.270 2.084 -1.813 1.00 0.97 H
+ATOM 298 3HD1 LEU 12 0.033 2.344 -0.587 1.00 1.03 H
+ATOM 299 1HD2 LEU 12 3.490 0.301 0.295 1.00 1.05 H
+ATOM 300 2HD2 LEU 12 2.272 0.002 -0.945 1.00 1.01 H
+ATOM 301 3HD2 LEU 12 3.478 1.263 -1.189 1.00 1.01 H
+ATOM 302 N LYS 13 3.163 4.467 3.562 1.00 0.17 N
+ATOM 303 CA LYS 13 3.722 5.651 4.228 1.00 0.21 C
+ATOM 304 C LYS 13 4.457 5.319 5.543 1.00 0.24 C
+ATOM 305 O LYS 13 5.305 6.097 5.988 1.00 0.32 O
+ATOM 306 CB LYS 13 2.618 6.688 4.455 1.00 0.23 C
+ATOM 307 CG LYS 13 2.167 7.353 3.158 1.00 0.25 C
+ATOM 308 CD LYS 13 1.120 8.441 3.403 1.00 0.38 C
+ATOM 309 CE LYS 13 1.720 9.843 3.316 1.00 0.80 C
+ATOM 310 NZ LYS 13 0.721 10.852 2.872 1.00 1.39 N
+ATOM 311 H LYS 13 2.195 4.426 3.403 1.00 0.19 H
+ATOM 312 HA LYS 13 4.442 6.077 3.547 1.00 0.22 H
+ATOM 313 1HB LYS 13 1.763 6.205 4.908 1.00 0.21 H
+ATOM 314 2HB LYS 13 2.985 7.456 5.124 1.00 0.29 H
+ATOM 315 1HG LYS 13 3.029 7.798 2.686 1.00 0.30 H
+ATOM 316 2HG LYS 13 1.749 6.596 2.502 1.00 0.23 H
+ATOM 317 1HD LYS 13 0.342 8.346 2.661 1.00 0.62 H
+ATOM 318 2HD LYS 13 0.692 8.303 4.387 1.00 0.59 H
+ATOM 319 1HE LYS 13 2.096 10.123 4.289 1.00 1.49 H
+ATOM 320 2HE LYS 13 2.536 9.830 2.609 1.00 1.48 H
+ATOM 321 1HZ LYS 13 -0.243 10.551 3.148 1.00 1.85 H
+ATOM 322 2HZ LYS 13 0.921 11.783 3.313 1.00 1.85 H
+ATOM 323 3HZ LYS 13 0.754 10.962 1.832 1.00 2.01 H
+ATOM 324 N GLU 14 4.186 4.144 6.125 1.00 0.26 N
+ATOM 325 CA GLU 14 4.889 3.695 7.339 1.00 0.30 C
+ATOM 326 C GLU 14 6.346 3.283 7.028 1.00 0.27 C
+ATOM 327 O GLU 14 7.193 3.266 7.930 1.00 0.30 O
+ATOM 328 CB GLU 14 4.142 2.518 7.995 1.00 0.39 C
+ATOM 329 CG GLU 14 2.861 2.924 8.718 1.00 0.48 C
+ATOM 330 CD GLU 14 2.226 1.771 9.467 1.00 1.05 C
+ATOM 331 OE1 GLU 14 2.753 1.395 10.532 1.00 1.76 O
+ATOM 332 OE2 GLU 14 1.212 1.226 8.985 1.00 1.75 O
+ATOM 333 H GLU 14 3.521 3.548 5.712 1.00 0.30 H
+ATOM 334 HA GLU 14 4.907 4.523 8.032 1.00 0.33 H
+ATOM 335 1HB GLU 14 3.887 1.798 7.231 1.00 0.44 H
+ATOM 336 2HB GLU 14 4.799 2.044 8.713 1.00 0.41 H
+ATOM 337 1HG GLU 14 3.093 3.708 9.422 1.00 0.86 H
+ATOM 338 2HG GLU 14 2.155 3.295 7.994 1.00 0.77 H
+ATOM 339 N GLU 15 6.616 2.950 5.753 1.00 0.24 N
+ATOM 340 CA GLU 15 7.952 2.536 5.280 1.00 0.26 C
+ATOM 341 C GLU 15 8.424 1.256 5.984 1.00 0.28 C
+ATOM 342 O GLU 15 9.314 1.288 6.841 1.00 0.42 O
+ATOM 343 CB GLU 15 8.980 3.672 5.442 1.00 0.28 C
+ATOM 344 CG GLU 15 8.631 4.917 4.632 1.00 0.33 C
+ATOM 345 CD GLU 15 9.664 6.021 4.758 1.00 0.44 C
+ATOM 346 OE1 GLU 15 10.866 5.738 4.591 1.00 1.17 O
+ATOM 347 OE2 GLU 15 9.269 7.170 5.027 1.00 1.19 O
+ATOM 348 H GLU 15 5.886 2.990 5.099 1.00 0.24 H
+ATOM 349 HA GLU 15 7.854 2.320 4.224 1.00 0.27 H
+ATOM 350 1HB GLU 15 9.045 3.950 6.483 1.00 0.32 H
+ATOM 351 2HB GLU 15 9.946 3.317 5.113 1.00 0.34 H
+ATOM 352 1HG GLU 15 8.552 4.639 3.591 1.00 0.51 H
+ATOM 353 2HG GLU 15 7.679 5.294 4.971 1.00 0.50 H
+ATOM 354 N LYS 16 7.809 0.135 5.610 1.00 0.24 N
+ATOM 355 CA LYS 16 8.107 -1.170 6.208 1.00 0.27 C
+ATOM 356 C LYS 16 8.118 -2.281 5.150 1.00 0.33 C
+ATOM 357 O LYS 16 8.979 -3.162 5.178 1.00 0.74 O
+ATOM 358 CB LYS 16 7.059 -1.473 7.303 1.00 0.37 C
+ATOM 359 CG LYS 16 6.913 -2.953 7.666 1.00 0.95 C
+ATOM 360 CD LYS 16 6.290 -3.143 9.045 1.00 1.24 C
+ATOM 361 CE LYS 16 5.928 -4.603 9.315 1.00 1.69 C
+ATOM 362 NZ LYS 16 7.027 -5.535 8.947 1.00 2.44 N
+ATOM 363 H LYS 16 7.101 0.194 4.936 1.00 0.29 H
+ATOM 364 HA LYS 16 9.091 -1.120 6.659 1.00 0.34 H
+ATOM 365 1HB LYS 16 7.332 -0.933 8.197 1.00 0.90 H
+ATOM 366 2HB LYS 16 6.093 -1.117 6.967 1.00 1.03 H
+ATOM 367 1HG LYS 16 6.280 -3.431 6.930 1.00 1.55 H
+ATOM 368 2HG LYS 16 7.888 -3.415 7.658 1.00 1.50 H
+ATOM 369 1HD LYS 16 6.994 -2.813 9.796 1.00 1.69 H
+ATOM 370 2HD LYS 16 5.392 -2.546 9.110 1.00 1.63 H
+ATOM 371 1HE LYS 16 5.715 -4.715 10.369 1.00 2.09 H
+ATOM 372 2HE LYS 16 5.048 -4.855 8.744 1.00 1.95 H
+ATOM 373 1HZ LYS 16 7.922 -5.238 9.402 1.00 2.96 H
+ATOM 374 2HZ LYS 16 6.798 -6.507 9.264 1.00 2.96 H
+ATOM 375 3HZ LYS 16 7.165 -5.544 7.908 1.00 2.68 H
+ATOM 376 N PHE 17 7.151 -2.233 4.233 1.00 0.25 N
+ATOM 377 CA PHE 17 6.988 -3.256 3.193 1.00 0.25 C
+ATOM 378 C PHE 17 7.947 -3.038 2.029 1.00 0.23 C
+ATOM 379 O PHE 17 8.003 -1.955 1.449 1.00 0.30 O
+ATOM 380 CB PHE 17 5.541 -3.251 2.714 1.00 0.36 C
+ATOM 381 CG PHE 17 4.585 -3.300 3.877 1.00 0.34 C
+ATOM 382 CD1 PHE 17 4.447 -4.467 4.616 1.00 1.25 C
+ATOM 383 CD2 PHE 17 3.961 -2.153 4.332 1.00 1.22 C
+ATOM 384 CE1 PHE 17 3.630 -4.507 5.729 1.00 1.27 C
+ATOM 385 CE2 PHE 17 3.146 -2.188 5.447 1.00 1.21 C
+ATOM 386 CZ PHE 17 2.975 -3.367 6.144 1.00 0.35 C
+ATOM 387 H PHE 17 6.488 -1.517 4.291 1.00 0.55 H
+ATOM 388 HA PHE 17 7.195 -4.218 3.642 1.00 0.29 H
+ATOM 389 1HB PHE 17 5.355 -2.348 2.143 1.00 0.40 H
+ATOM 390 2HB PHE 17 5.366 -4.116 2.088 1.00 0.50 H
+ATOM 391 HD1 PHE 17 4.958 -5.365 4.295 1.00 2.16 H
+ATOM 392 HD2 PHE 17 4.085 -1.231 3.784 1.00 2.14 H
+ATOM 393 HE1 PHE 17 3.508 -5.433 6.275 1.00 2.19 H
+ATOM 394 HE2 PHE 17 2.638 -1.295 5.771 1.00 2.12 H
+ATOM 395 HZ PHE 17 2.336 -3.397 7.014 1.00 0.38 H
+ATOM 396 N SER 18 8.689 -4.090 1.691 1.00 0.22 N
+ATOM 397 CA SER 18 9.713 -4.027 0.642 1.00 0.27 C
+ATOM 398 C SER 18 9.263 -4.669 -0.681 1.00 0.26 C
+ATOM 399 O SER 18 10.036 -4.716 -1.639 1.00 0.44 O
+ATOM 400 CB SER 18 11.012 -4.678 1.162 1.00 0.37 C
+ATOM 401 OG SER 18 10.941 -6.103 1.156 1.00 1.04 O
+ATOM 402 H SER 18 8.594 -4.914 2.212 1.00 0.24 H
+ATOM 403 HA SER 18 9.914 -2.988 0.446 1.00 0.30 H
+ATOM 404 1HB SER 18 11.838 -4.363 0.543 1.00 0.89 H
+ATOM 405 2HB SER 18 11.190 -4.353 2.178 1.00 0.85 H
+ATOM 406 HG SER 18 10.098 -6.391 1.543 1.00 1.47 H
+ATOM 407 N SER 19 8.019 -5.143 -0.740 1.00 0.21 N
+ATOM 408 CA SER 19 7.481 -5.760 -1.956 1.00 0.22 C
+ATOM 409 C SER 19 5.946 -5.768 -1.934 1.00 0.20 C
+ATOM 410 O SER 19 5.325 -5.419 -0.927 1.00 0.24 O
+ATOM 411 CB SER 19 8.027 -7.195 -2.129 1.00 0.31 C
+ATOM 412 OG SER 19 7.960 -7.940 -0.920 1.00 0.43 O
+ATOM 413 H SER 19 7.444 -5.075 0.051 1.00 0.31 H
+ATOM 414 HA SER 19 7.806 -5.163 -2.799 1.00 0.26 H
+ATOM 415 1HB SER 19 7.451 -7.712 -2.882 1.00 0.37 H
+ATOM 416 2HB SER 19 9.059 -7.146 -2.446 1.00 0.36 H
+ATOM 417 HG SER 19 8.861 -8.129 -0.604 1.00 0.80 H
+ATOM 418 N GLN 20 5.344 -6.160 -3.061 1.00 0.22 N
+ATOM 419 CA GLN 20 3.881 -6.254 -3.192 1.00 0.23 C
+ATOM 420 C GLN 20 3.328 -7.337 -2.259 1.00 0.27 C
+ATOM 421 O GLN 20 2.579 -7.042 -1.331 1.00 0.44 O
+ATOM 422 CB GLN 20 3.506 -6.568 -4.650 1.00 0.33 C
+ATOM 423 CG GLN 20 4.396 -5.885 -5.690 1.00 0.48 C
+ATOM 424 CD GLN 20 3.985 -6.199 -7.119 1.00 0.76 C
+ATOM 425 OE1 GLN 20 3.427 -7.262 -7.396 1.00 1.53 O
+ATOM 426 NE2 GLN 20 4.251 -5.279 -8.037 1.00 0.81 N
+ATOM 427 H GLN 20 5.902 -6.439 -3.819 1.00 0.27 H
+ATOM 428 HA GLN 20 3.446 -5.299 -2.919 1.00 0.21 H
+ATOM 429 1HB GLN 20 3.555 -7.631 -4.806 1.00 0.37 H
+ATOM 430 2HB GLN 20 2.498 -6.253 -4.814 1.00 0.35 H
+ATOM 431 1HG GLN 20 4.343 -4.815 -5.540 1.00 0.95 H
+ATOM 432 2HG GLN 20 5.415 -6.216 -5.551 1.00 1.13 H
+ATOM 433 1HE2 GLN 20 4.002 -5.465 -8.967 1.00 1.37 H
+ATOM 434 2HE2 GLN 20 4.706 -4.457 -7.752 1.00 0.66 H
+ATOM 435 N GLY 21 3.794 -8.570 -2.458 1.00 0.23 N
+ATOM 436 CA GLY 21 3.381 -9.715 -1.630 1.00 0.25 C
+ATOM 437 C GLY 21 3.458 -9.466 -0.121 1.00 0.23 C
+ATOM 438 O GLY 21 2.682 -10.040 0.647 1.00 0.30 O
+ATOM 439 H GLY 21 4.396 -8.719 -3.225 1.00 0.31 H
+ATOM 440 1HA GLY 21 2.368 -9.979 -1.884 1.00 0.28 H
+ATOM 441 2HA GLY 21 4.020 -10.553 -1.868 1.00 0.29 H
+ATOM 442 N GLU 22 4.377 -8.584 0.295 1.00 0.22 N
+ATOM 443 CA GLU 22 4.541 -8.211 1.698 1.00 0.25 C
+ATOM 444 C GLU 22 3.311 -7.444 2.217 1.00 0.20 C
+ATOM 445 O GLU 22 2.753 -7.785 3.262 1.00 0.24 O
+ATOM 446 CB GLU 22 5.818 -7.362 1.847 1.00 0.34 C
+ATOM 447 CG GLU 22 6.608 -7.644 3.122 1.00 0.96 C
+ATOM 448 CD GLU 22 7.991 -7.021 3.109 1.00 1.05 C
+ATOM 449 OE1 GLU 22 8.736 -7.246 2.139 1.00 1.59 O
+ATOM 450 OE2 GLU 22 8.327 -6.294 4.059 1.00 1.62 O
+ATOM 451 H GLU 22 4.941 -8.142 -0.370 1.00 0.25 H
+ATOM 452 HA GLU 22 4.652 -9.120 2.273 1.00 0.29 H
+ATOM 453 1HB GLU 22 6.464 -7.560 1.005 1.00 0.80 H
+ATOM 454 2HB GLU 22 5.550 -6.318 1.834 1.00 0.88 H
+ATOM 455 1HG GLU 22 6.059 -7.250 3.964 1.00 1.52 H
+ATOM 456 2HG GLU 22 6.713 -8.712 3.235 1.00 1.55 H
+ATOM 457 N ILE 23 2.874 -6.430 1.457 1.00 0.17 N
+ATOM 458 CA ILE 23 1.687 -5.642 1.826 1.00 0.15 C
+ATOM 459 C ILE 23 0.389 -6.413 1.508 1.00 0.14 C
+ATOM 460 O ILE 23 -0.639 -6.193 2.154 1.00 0.16 O
+ATOM 461 CB ILE 23 1.701 -4.202 1.195 1.00 0.16 C
+ATOM 462 CG1 ILE 23 0.342 -3.759 0.632 1.00 0.15 C
+ATOM 463 CG2 ILE 23 2.764 -4.064 0.110 1.00 0.23 C
+ATOM 464 CD1 ILE 23 0.352 -2.322 0.145 1.00 0.16 C
+ATOM 465 H ILE 23 3.341 -6.224 0.618 1.00 0.18 H
+ATOM 466 HA ILE 23 1.727 -5.508 2.899 1.00 0.17 H
+ATOM 467 HB ILE 23 1.964 -3.519 1.986 1.00 0.21 H
+ATOM 468 1HG1 ILE 23 0.075 -4.391 -0.202 1.00 0.18 H
+ATOM 469 2HG1 ILE 23 -0.410 -3.839 1.403 1.00 0.18 H
+ATOM 470 1HG2 ILE 23 2.572 -4.775 -0.675 1.00 1.02 H
+ATOM 471 2HG2 ILE 23 2.729 -3.065 -0.297 1.00 1.12 H
+ATOM 472 3HG2 ILE 23 3.739 -4.241 0.534 1.00 0.98 H
+ATOM 473 1HD1 ILE 23 1.169 -1.787 0.609 1.00 1.03 H
+ATOM 474 2HD1 ILE 23 0.474 -2.304 -0.928 1.00 1.00 H
+ATOM 475 3HD1 ILE 23 -0.579 -1.846 0.411 1.00 1.03 H
+ATOM 476 N VAL 24 0.467 -7.386 0.582 1.00 0.14 N
+ATOM 477 CA VAL 24 -0.672 -8.266 0.268 1.00 0.16 C
+ATOM 478 C VAL 24 -1.086 -9.045 1.521 1.00 0.17 C
+ATOM 479 O VAL 24 -2.253 -9.034 1.918 1.00 0.24 O
+ATOM 480 CB VAL 24 -0.334 -9.278 -0.865 1.00 0.18 C
+ATOM 481 CG1 VAL 24 -1.467 -10.272 -1.074 1.00 0.29 C
+ATOM 482 CG2 VAL 24 -0.026 -8.569 -2.178 1.00 0.23 C
+ATOM 483 H VAL 24 1.328 -7.549 0.139 1.00 0.14 H
+ATOM 484 HA VAL 24 -1.498 -7.650 -0.056 1.00 0.17 H
+ATOM 485 HB VAL 24 0.543 -9.833 -0.572 1.00 0.20 H
+ATOM 486 1HG1 VAL 24 -2.402 -9.740 -1.145 1.00 0.96 H
+ATOM 487 2HG1 VAL 24 -1.295 -10.821 -1.986 1.00 1.08 H
+ATOM 488 3HG1 VAL 24 -1.505 -10.961 -0.242 1.00 1.06 H
+ATOM 489 1HG2 VAL 24 0.395 -7.602 -1.977 1.00 1.03 H
+ATOM 490 2HG2 VAL 24 0.678 -9.153 -2.752 1.00 1.09 H
+ATOM 491 3HG2 VAL 24 -0.935 -8.454 -2.744 1.00 1.01 H
+ATOM 492 N ALA 25 -0.097 -9.682 2.158 1.00 0.17 N
+ATOM 493 CA ALA 25 -0.311 -10.449 3.388 1.00 0.21 C
+ATOM 494 C ALA 25 -0.695 -9.539 4.561 1.00 0.21 C
+ATOM 495 O ALA 25 -1.590 -9.870 5.342 1.00 0.26 O
+ATOM 496 CB ALA 25 0.939 -11.257 3.725 1.00 0.25 C
+ATOM 497 H ALA 25 0.812 -9.625 1.788 1.00 0.19 H
+ATOM 498 HA ALA 25 -1.117 -11.145 3.209 1.00 0.23 H
+ATOM 499 1HB ALA 25 1.791 -10.594 3.799 1.00 1.02 H
+ATOM 500 2HB ALA 25 0.800 -11.765 4.669 1.00 1.03 H
+ATOM 501 3HB ALA 25 1.119 -11.986 2.949 1.00 1.04 H
+ATOM 502 N ALA 26 -0.035 -8.377 4.658 1.00 0.18 N
+ATOM 503 CA ALA 26 -0.285 -7.406 5.737 1.00 0.20 C
+ATOM 504 C ALA 26 -1.765 -7.010 5.841 1.00 0.18 C
+ATOM 505 O ALA 26 -2.354 -7.070 6.921 1.00 0.24 O
+ATOM 506 CB ALA 26 0.578 -6.165 5.538 1.00 0.21 C
+ATOM 507 H ALA 26 0.669 -8.177 4.000 1.00 0.19 H
+ATOM 508 HA ALA 26 0.014 -7.868 6.669 1.00 0.22 H
+ATOM 509 1HB ALA 26 1.607 -6.462 5.397 1.00 1.02 H
+ATOM 510 2HB ALA 26 0.238 -5.621 4.669 1.00 0.99 H
+ATOM 511 3HB ALA 26 0.504 -5.530 6.412 1.00 1.04 H
+ATOM 512 N LEU 27 -2.374 -6.641 4.708 1.00 0.15 N
+ATOM 513 CA LEU 27 -3.787 -6.236 4.693 1.00 0.15 C
+ATOM 514 C LEU 27 -4.725 -7.405 5.055 1.00 0.17 C
+ATOM 515 O LEU 27 -5.806 -7.183 5.597 1.00 0.21 O
+ATOM 516 CB LEU 27 -4.182 -5.615 3.340 1.00 0.21 C
+ATOM 517 CG LEU 27 -3.373 -4.369 2.943 1.00 0.29 C
+ATOM 518 CD1 LEU 27 -3.369 -4.179 1.433 1.00 0.47 C
+ATOM 519 CD2 LEU 27 -3.927 -3.129 3.636 1.00 0.37 C
+ATOM 520 H LEU 27 -1.857 -6.614 3.871 1.00 0.17 H
+ATOM 521 HA LEU 27 -3.902 -5.476 5.449 1.00 0.16 H
+ATOM 522 1HB LEU 27 -4.063 -6.364 2.570 1.00 0.26 H
+ATOM 523 2HB LEU 27 -5.230 -5.329 3.387 1.00 0.21 H
+ATOM 524 HG LEU 27 -2.350 -4.497 3.262 1.00 0.27 H
+ATOM 525 1HD1 LEU 27 -2.927 -5.043 0.959 1.00 1.12 H
+ATOM 526 2HD1 LEU 27 -4.380 -4.047 1.081 1.00 1.04 H
+ATOM 527 3HD1 LEU 27 -2.786 -3.301 1.189 1.00 1.20 H
+ATOM 528 1HD2 LEU 27 -4.964 -2.997 3.365 1.00 1.00 H
+ATOM 529 2HD2 LEU 27 -3.845 -3.246 4.706 1.00 1.08 H
+ATOM 530 3HD2 LEU 27 -3.364 -2.260 3.326 1.00 1.18 H
+ATOM 531 N GLN 28 -4.297 -8.650 4.823 1.00 0.20 N
+ATOM 532 CA GLN 28 -5.111 -9.810 5.218 1.00 0.26 C
+ATOM 533 C GLN 28 -5.197 -9.905 6.748 1.00 0.29 C
+ATOM 534 O GLN 28 -6.228 -10.298 7.298 1.00 0.38 O
+ATOM 535 CB GLN 28 -4.551 -11.120 4.635 1.00 0.29 C
+ATOM 536 CG GLN 28 -4.310 -11.081 3.124 1.00 0.33 C
+ATOM 537 CD GLN 28 -4.733 -12.336 2.393 1.00 0.58 C
+ATOM 538 OE1 GLN 28 -5.139 -13.333 2.996 1.00 1.12 O
+ATOM 539 NE2 GLN 28 -4.658 -12.277 1.079 1.00 0.58 N
+ATOM 540 H GLN 28 -3.400 -8.795 4.445 1.00 0.21 H
+ATOM 541 HA GLN 28 -6.108 -9.650 4.830 1.00 0.30 H
+ATOM 542 1HB GLN 28 -3.612 -11.342 5.117 1.00 0.34 H
+ATOM 543 2HB GLN 28 -5.250 -11.915 4.855 1.00 0.32 H
+ATOM 544 1HG GLN 28 -4.859 -10.258 2.699 1.00 0.55 H
+ATOM 545 2HG GLN 28 -3.256 -10.932 2.952 1.00 0.48 H
+ATOM 546 1HE2 GLN 28 -4.930 -13.057 0.570 1.00 0.80 H
+ATOM 547 2HE2 GLN 28 -4.335 -11.448 0.672 1.00 0.71 H
+ATOM 548 N GLU 29 -4.119 -9.486 7.422 1.00 0.28 N
+ATOM 549 CA GLU 29 -4.063 -9.457 8.886 1.00 0.34 C
+ATOM 550 C GLU 29 -4.833 -8.250 9.440 1.00 0.34 C
+ATOM 551 O GLU 29 -5.417 -8.324 10.521 1.00 0.45 O
+ATOM 552 CB GLU 29 -2.602 -9.412 9.357 1.00 0.37 C
+ATOM 553 CG GLU 29 -1.707 -10.447 8.674 1.00 0.65 C
+ATOM 554 CD GLU 29 -0.994 -11.351 9.654 1.00 1.20 C
+ATOM 555 OE1 GLU 29 -1.680 -12.066 10.407 1.00 1.94 O
+ATOM 556 OE2 GLU 29 0.248 -11.328 9.684 1.00 1.78 O
+ATOM 557 H GLU 29 -3.345 -9.150 6.913 1.00 0.28 H
+ATOM 558 HA GLU 29 -4.520 -10.364 9.258 1.00 0.39 H
+ATOM 559 1HB GLU 29 -2.197 -8.428 9.153 1.00 0.51 H
+ATOM 560 2HB GLU 29 -2.578 -9.583 10.424 1.00 0.56 H
+ATOM 561 1HG GLU 29 -2.314 -11.063 8.031 1.00 1.03 H
+ATOM 562 2HG GLU 29 -0.970 -9.927 8.080 1.00 1.03 H
+ATOM 563 N GLN 30 -4.840 -7.148 8.673 1.00 0.26 N
+ATOM 564 CA GLN 30 -5.556 -5.922 9.050 1.00 0.28 C
+ATOM 565 C GLN 30 -7.069 -6.149 9.097 1.00 0.30 C
+ATOM 566 O GLN 30 -7.731 -5.759 10.058 1.00 0.39 O
+ATOM 567 CB GLN 30 -5.232 -4.792 8.061 1.00 0.26 C
+ATOM 568 CG GLN 30 -3.801 -4.265 8.175 1.00 0.31 C
+ATOM 569 CD GLN 30 -3.723 -2.746 8.134 1.00 0.49 C
+ATOM 570 OE1 GLN 30 -4.286 -2.111 7.245 1.00 1.42 O
+ATOM 571 NE2 GLN 30 -3.043 -2.159 9.105 1.00 0.65 N
+ATOM 572 H GLN 30 -4.361 -7.170 7.818 1.00 0.24 H
+ATOM 573 HA GLN 30 -5.219 -5.629 10.034 1.00 0.33 H
+ATOM 574 1HB GLN 30 -5.377 -5.155 7.056 1.00 0.23 H
+ATOM 575 2HB GLN 30 -5.916 -3.972 8.232 1.00 0.28 H
+ATOM 576 1HG GLN 30 -3.380 -4.609 9.108 1.00 0.44 H
+ATOM 577 2HG GLN 30 -3.219 -4.659 7.357 1.00 0.46 H
+ATOM 578 1HE2 GLN 30 -2.979 -1.179 9.103 1.00 0.60 H
+ATOM 579 2HE2 GLN 30 -2.622 -2.730 9.787 1.00 1.35 H
+ATOM 580 N GLY 31 -7.612 -6.756 8.041 1.00 0.28 N
+ATOM 581 CA GLY 31 -9.043 -7.028 7.983 1.00 0.33 C
+ATOM 582 C GLY 31 -9.600 -6.980 6.571 1.00 0.34 C
+ATOM 583 O GLY 31 -10.730 -6.533 6.371 1.00 0.46 O
+ATOM 584 H GLY 31 -7.031 -7.041 7.302 1.00 0.28 H
+ATOM 585 1HA GLY 31 -9.227 -8.009 8.397 1.00 0.38 H
+ATOM 586 2HA GLY 31 -9.566 -6.295 8.582 1.00 0.34 H
+ATOM 587 N PHE 32 -8.814 -7.440 5.593 1.00 0.30 N
+ATOM 588 CA PHE 32 -9.236 -7.443 4.186 1.00 0.34 C
+ATOM 589 C PHE 32 -9.024 -8.816 3.560 1.00 0.45 C
+ATOM 590 O PHE 32 -7.896 -9.201 3.244 1.00 0.83 O
+ATOM 591 CB PHE 32 -8.467 -6.388 3.384 1.00 0.31 C
+ATOM 592 CG PHE 32 -8.532 -5.009 3.978 1.00 0.26 C
+ATOM 593 CD1 PHE 32 -9.550 -4.129 3.640 1.00 1.19 C
+ATOM 594 CD2 PHE 32 -7.572 -4.596 4.883 1.00 1.24 C
+ATOM 595 CE1 PHE 32 -9.595 -2.864 4.192 1.00 1.19 C
+ATOM 596 CE2 PHE 32 -7.613 -3.339 5.438 1.00 1.26 C
+ATOM 597 CZ PHE 32 -8.622 -2.473 5.094 1.00 0.29 C
+ATOM 598 H PHE 32 -7.921 -7.779 5.819 1.00 0.32 H
+ATOM 599 HA PHE 32 -10.291 -7.205 4.148 1.00 0.37 H
+ATOM 600 1HB PHE 32 -7.427 -6.672 3.332 1.00 0.32 H
+ATOM 601 2HB PHE 32 -8.873 -6.346 2.382 1.00 0.36 H
+ATOM 602 HD1 PHE 32 -10.308 -4.439 2.934 1.00 2.12 H
+ATOM 603 HD2 PHE 32 -6.782 -5.270 5.155 1.00 2.16 H
+ATOM 604 HE1 PHE 32 -10.393 -2.185 3.921 1.00 2.11 H
+ATOM 605 HE2 PHE 32 -6.855 -3.033 6.141 1.00 2.19 H
+ATOM 606 HZ PHE 32 -8.644 -1.491 5.528 1.00 0.34 H
+ATOM 607 N ASP 33 -10.121 -9.538 3.355 1.00 0.46 N
+ATOM 608 CA ASP 33 -10.085 -10.878 2.746 1.00 0.58 C
+ATOM 609 C ASP 33 -10.336 -10.809 1.234 1.00 0.69 C
+ATOM 610 O ASP 33 -10.614 -11.822 0.590 1.00 1.55 O
+ATOM 611 CB ASP 33 -11.119 -11.793 3.423 1.00 0.72 C
+ATOM 612 CG ASP 33 -10.681 -12.231 4.808 1.00 1.53 C
+ATOM 613 OD1 ASP 33 -9.885 -13.185 4.905 1.00 2.24 O
+ATOM 614 OD2 ASP 33 -11.112 -11.605 5.797 1.00 2.21 O
+ATOM 615 H ASP 33 -10.987 -9.156 3.615 1.00 0.66 H
+ATOM 616 HA ASP 33 -9.097 -11.288 2.905 1.00 0.56 H
+ATOM 617 1HB ASP 33 -12.060 -11.267 3.510 1.00 0.95 H
+ATOM 618 2HB ASP 33 -11.265 -12.676 2.819 1.00 1.13 H
+ATOM 619 N ASN 34 -10.205 -9.605 0.680 1.00 0.95 N
+ATOM 620 CA ASN 34 -10.366 -9.355 -0.749 1.00 1.07 C
+ATOM 621 C ASN 34 -9.103 -8.682 -1.291 1.00 0.91 C
+ATOM 622 O ASN 34 -9.152 -7.568 -1.815 1.00 1.18 O
+ATOM 623 CB ASN 34 -11.611 -8.476 -0.994 1.00 1.35 C
+ATOM 624 CG ASN 34 -12.012 -8.400 -2.460 1.00 1.76 C
+ATOM 625 OD1 ASN 34 -12.010 -7.326 -3.063 1.00 2.30 O
+ATOM 626 ND2 ASN 34 -12.348 -9.541 -3.039 1.00 2.30 N
+ATOM 627 H ASN 34 -9.955 -8.861 1.256 1.00 1.60 H
+ATOM 628 HA ASN 34 -10.496 -10.299 -1.243 1.00 1.15 H
+ATOM 629 1HB ASN 34 -12.443 -8.883 -0.441 1.00 1.63 H
+ATOM 630 2HB ASN 34 -11.411 -7.474 -0.645 1.00 1.51 H
+ATOM 631 1HD2 ASN 34 -12.621 -9.519 -3.982 1.00 2.76 H
+ATOM 632 2HD2 ASN 34 -12.336 -10.359 -2.495 1.00 2.57 H
+ATOM 633 N ILE 35 -7.964 -9.352 -1.112 1.00 0.58 N
+ATOM 634 CA ILE 35 -6.666 -8.815 -1.521 1.00 0.44 C
+ATOM 635 C ILE 35 -5.775 -9.927 -2.081 1.00 0.39 C
+ATOM 636 O ILE 35 -5.743 -11.041 -1.553 1.00 0.62 O
+ATOM 637 CB ILE 35 -5.972 -8.096 -0.318 1.00 0.40 C
+ATOM 638 CG1 ILE 35 -6.272 -6.595 -0.361 1.00 0.60 C
+ATOM 639 CG2 ILE 35 -4.462 -8.317 -0.281 1.00 0.39 C
+ATOM 640 CD1 ILE 35 -5.304 -5.811 -1.220 1.00 1.68 C
+ATOM 641 H ILE 35 -7.993 -10.224 -0.665 1.00 0.58 H
+ATOM 642 HA ILE 35 -6.836 -8.083 -2.303 1.00 0.51 H
+ATOM 643 HB ILE 35 -6.382 -8.507 0.593 1.00 0.46 H
+ATOM 644 1HG1 ILE 35 -7.262 -6.440 -0.755 1.00 1.12 H
+ATOM 645 2HG1 ILE 35 -6.222 -6.199 0.641 1.00 1.01 H
+ATOM 646 1HG2 ILE 35 -4.037 -8.099 -1.252 1.00 1.06 H
+ATOM 647 2HG2 ILE 35 -4.023 -7.658 0.455 1.00 1.09 H
+ATOM 648 3HG2 ILE 35 -4.251 -9.342 -0.013 1.00 1.07 H
+ATOM 649 1HD1 ILE 35 -4.916 -6.447 -2.000 1.00 2.24 H
+ATOM 650 2HD1 ILE 35 -5.815 -4.971 -1.663 1.00 2.12 H
+ATOM 651 3HD1 ILE 35 -4.489 -5.457 -0.608 1.00 2.33 H
+ATOM 652 N ASN 36 -5.052 -9.601 -3.150 1.00 0.33 N
+ATOM 653 CA ASN 36 -4.112 -10.531 -3.790 1.00 0.31 C
+ATOM 654 C ASN 36 -2.967 -9.748 -4.453 1.00 0.24 C
+ATOM 655 O ASN 36 -2.958 -8.512 -4.433 1.00 0.25 O
+ATOM 656 CB ASN 36 -4.828 -11.450 -4.811 1.00 0.40 C
+ATOM 657 CG ASN 36 -5.653 -10.706 -5.860 1.00 0.48 C
+ATOM 658 OD1 ASN 36 -5.216 -9.701 -6.417 1.00 0.66 O
+ATOM 659 ND2 ASN 36 -6.848 -11.206 -6.143 1.00 0.91 N
+ATOM 660 H ASN 36 -5.119 -8.685 -3.499 1.00 0.49 H
+ATOM 661 HA ASN 36 -3.686 -11.151 -3.013 1.00 0.35 H
+ATOM 662 1HB ASN 36 -4.089 -12.047 -5.327 1.00 0.48 H
+ATOM 663 2HB ASN 36 -5.490 -12.109 -4.271 1.00 0.44 H
+ATOM 664 1HD2 ASN 36 -7.394 -10.750 -6.820 1.00 1.01 H
+ATOM 665 2HD2 ASN 36 -7.135 -12.022 -5.674 1.00 1.23 H
+ATOM 666 N GLN 37 -2.006 -10.470 -5.039 1.00 0.24 N
+ATOM 667 CA GLN 37 -0.839 -9.851 -5.697 1.00 0.26 C
+ATOM 668 C GLN 37 -1.257 -8.868 -6.803 1.00 0.22 C
+ATOM 669 O GLN 37 -0.657 -7.802 -6.950 1.00 0.24 O
+ATOM 670 CB GLN 37 0.093 -10.936 -6.271 1.00 0.37 C
+ATOM 671 CG GLN 37 1.530 -10.461 -6.479 1.00 0.56 C
+ATOM 672 CD GLN 37 2.384 -11.476 -7.222 1.00 0.88 C
+ATOM 673 OE1 GLN 37 2.582 -11.370 -8.433 1.00 1.66 O
+ATOM 674 NE2 GLN 37 2.877 -12.475 -6.508 1.00 1.43 N
+ATOM 675 H GLN 37 -2.067 -11.452 -5.010 1.00 0.28 H
+ATOM 676 HA GLN 37 -0.300 -9.299 -4.940 1.00 0.30 H
+ATOM 677 1HB GLN 37 0.113 -11.775 -5.589 1.00 0.43 H
+ATOM 678 2HB GLN 37 -0.298 -11.270 -7.224 1.00 0.43 H
+ATOM 679 1HG GLN 37 1.514 -9.544 -7.051 1.00 0.96 H
+ATOM 680 2HG GLN 37 1.978 -10.271 -5.514 1.00 1.08 H
+ATOM 681 1HE2 GLN 37 3.428 -13.145 -6.971 1.00 1.82 H
+ATOM 682 2HE2 GLN 37 2.680 -12.504 -5.544 1.00 1.87 H
+ATOM 683 N SER 38 -2.312 -9.214 -7.547 1.00 0.25 N
+ATOM 684 CA SER 38 -2.831 -8.353 -8.619 1.00 0.29 C
+ATOM 685 C SER 38 -3.469 -7.071 -8.052 1.00 0.28 C
+ATOM 686 O SER 38 -3.252 -5.983 -8.578 1.00 0.34 O
+ATOM 687 CB SER 38 -3.836 -9.130 -9.490 1.00 0.36 C
+ATOM 688 OG SER 38 -3.533 -8.990 -10.873 1.00 0.83 O
+ATOM 689 H SER 38 -2.753 -10.075 -7.371 1.00 0.29 H
+ATOM 690 HA SER 38 -1.995 -8.069 -9.234 1.00 0.32 H
+ATOM 691 1HB SER 38 -3.789 -10.178 -9.235 1.00 0.79 H
+ATOM 692 2HB SER 38 -4.838 -8.767 -9.313 1.00 0.74 H
+ATOM 693 HG SER 38 -2.746 -9.518 -11.078 1.00 1.19 H
+ATOM 694 N LYS 39 -4.205 -7.205 -6.943 1.00 0.27 N
+ATOM 695 CA LYS 39 -4.847 -6.064 -6.268 1.00 0.30 C
+ATOM 696 C LYS 39 -3.804 -5.066 -5.740 1.00 0.22 C
+ATOM 697 O LYS 39 -3.980 -3.852 -5.836 1.00 0.26 O
+ATOM 698 CB LYS 39 -5.723 -6.567 -5.099 1.00 0.39 C
+ATOM 699 CG LYS 39 -7.015 -5.783 -4.901 1.00 0.64 C
+ATOM 700 CD LYS 39 -8.150 -6.360 -5.739 1.00 1.44 C
+ATOM 701 CE LYS 39 -9.344 -5.412 -5.818 1.00 1.92 C
+ATOM 702 NZ LYS 39 -10.360 -5.871 -6.802 1.00 2.16 N
+ATOM 703 H LYS 39 -4.318 -8.105 -6.561 1.00 0.30 H
+ATOM 704 HA LYS 39 -5.478 -5.563 -6.990 1.00 0.38 H
+ATOM 705 1HB LYS 39 -5.985 -7.600 -5.278 1.00 0.52 H
+ATOM 706 2HB LYS 39 -5.154 -6.510 -4.184 1.00 0.55 H
+ATOM 707 1HG LYS 39 -7.295 -5.829 -3.857 1.00 0.73 H
+ATOM 708 2HG LYS 39 -6.849 -4.750 -5.182 1.00 1.08 H
+ATOM 709 1HD LYS 39 -7.787 -6.555 -6.739 1.00 1.85 H
+ATOM 710 2HD LYS 39 -8.477 -7.287 -5.287 1.00 1.65 H
+ATOM 711 1HE LYS 39 -9.804 -5.355 -4.842 1.00 2.32 H
+ATOM 712 2HE LYS 39 -8.995 -4.429 -6.106 1.00 2.37 H
+ATOM 713 1HZ LYS 39 -9.993 -6.680 -7.361 1.00 2.45 H
+ATOM 714 2HZ LYS 39 -11.236 -6.174 -6.309 1.00 2.47 H
+ATOM 715 3HZ LYS 39 -10.604 -5.093 -7.460 1.00 2.59 H
+ATOM 716 N VAL 40 -2.718 -5.607 -5.192 1.00 0.17 N
+ATOM 717 CA VAL 40 -1.629 -4.811 -4.621 1.00 0.15 C
+ATOM 718 C VAL 40 -0.755 -4.178 -5.714 1.00 0.15 C
+ATOM 719 O VAL 40 -0.392 -3.005 -5.610 1.00 0.20 O
+ATOM 720 CB VAL 40 -0.795 -5.677 -3.642 1.00 0.18 C
+ATOM 721 CG1 VAL 40 0.532 -5.031 -3.273 1.00 0.23 C
+ATOM 722 CG2 VAL 40 -1.613 -5.939 -2.381 1.00 0.22 C
+ATOM 723 H VAL 40 -2.648 -6.582 -5.166 1.00 0.20 H
+ATOM 724 HA VAL 40 -2.067 -4.013 -4.042 1.00 0.16 H
+ATOM 725 HB VAL 40 -0.587 -6.626 -4.117 1.00 0.18 H
+ATOM 726 1HG1 VAL 40 0.347 -4.065 -2.827 1.00 1.07 H
+ATOM 727 2HG1 VAL 40 1.047 -5.658 -2.565 1.00 1.04 H
+ATOM 728 3HG1 VAL 40 1.142 -4.921 -4.155 1.00 1.02 H
+ATOM 729 1HG2 VAL 40 -2.253 -5.094 -2.184 1.00 1.04 H
+ATOM 730 2HG2 VAL 40 -2.219 -6.820 -2.521 1.00 1.07 H
+ATOM 731 3HG2 VAL 40 -0.950 -6.087 -1.546 1.00 0.96 H
+ATOM 732 N SER 41 -0.470 -4.923 -6.785 1.00 0.17 N
+ATOM 733 CA SER 41 0.308 -4.380 -7.908 1.00 0.21 C
+ATOM 734 C SER 41 -0.504 -3.317 -8.667 1.00 0.22 C
+ATOM 735 O SER 41 0.044 -2.309 -9.128 1.00 0.24 O
+ATOM 736 CB SER 41 0.749 -5.500 -8.863 1.00 0.29 C
+ATOM 737 OG SER 41 -0.341 -6.325 -9.246 1.00 1.26 O
+ATOM 738 H SER 41 -0.812 -5.844 -6.839 1.00 0.19 H
+ATOM 739 HA SER 41 1.192 -3.910 -7.497 1.00 0.22 H
+ATOM 740 1HB SER 41 1.187 -5.062 -9.749 1.00 0.94 H
+ATOM 741 2HB SER 41 1.485 -6.115 -8.369 1.00 1.01 H
+ATOM 742 HG SER 41 -0.489 -6.995 -8.565 1.00 1.60 H
+ATOM 743 N ARG 42 -1.826 -3.529 -8.747 1.00 0.23 N
+ATOM 744 CA ARG 42 -2.731 -2.580 -9.403 1.00 0.26 C
+ATOM 745 C ARG 42 -2.848 -1.293 -8.580 1.00 0.20 C
+ATOM 746 O ARG 42 -2.772 -0.194 -9.125 1.00 0.22 O
+ATOM 747 CB ARG 42 -4.123 -3.206 -9.618 1.00 0.32 C
+ATOM 748 CG ARG 42 -4.187 -4.151 -10.816 1.00 0.41 C
+ATOM 749 CD ARG 42 -5.448 -5.008 -10.802 1.00 1.03 C
+ATOM 750 NE ARG 42 -6.673 -4.202 -10.859 1.00 1.58 N
+ATOM 751 CZ ARG 42 -7.899 -4.712 -10.990 1.00 2.32 C
+ATOM 752 NH1 ARG 42 -8.076 -6.024 -11.061 1.00 2.75 N
+ATOM 753 NH2 ARG 42 -8.952 -3.907 -11.023 1.00 3.20 N
+ATOM 754 H ARG 42 -2.202 -4.342 -8.335 1.00 0.22 H
+ATOM 755 HA ARG 42 -2.309 -2.332 -10.366 1.00 0.30 H
+ATOM 756 1HB ARG 42 -4.403 -3.760 -8.732 1.00 0.31 H
+ATOM 757 2HB ARG 42 -4.845 -2.416 -9.778 1.00 0.36 H
+ATOM 758 1HG ARG 42 -4.173 -3.566 -11.724 1.00 0.75 H
+ATOM 759 2HG ARG 42 -3.325 -4.801 -10.795 1.00 0.84 H
+ATOM 760 1HD ARG 42 -5.423 -5.667 -11.659 1.00 1.70 H
+ATOM 761 2HD ARG 42 -5.458 -5.598 -9.897 1.00 1.66 H
+ATOM 762 HE ARG 42 -6.577 -3.220 -10.799 1.00 2.05 H
+ATOM 763 1HH1 ARG 42 -7.281 -6.647 -11.038 1.00 2.64 H
+ATOM 764 2HH1 ARG 42 -9.001 -6.404 -11.158 1.00 3.53 H
+ATOM 765 1HH2 ARG 42 -8.827 -2.910 -10.970 1.00 3.48 H
+ATOM 766 2HH2 ARG 42 -9.878 -4.291 -11.125 1.00 3.82 H
+ATOM 767 N MET 43 -2.975 -1.435 -7.255 1.00 0.17 N
+ATOM 768 CA MET 43 -3.067 -0.279 -6.357 1.00 0.16 C
+ATOM 769 C MET 43 -1.754 0.522 -6.327 1.00 0.13 C
+ATOM 770 O MET 43 -1.786 1.750 -6.269 1.00 0.14 O
+ATOM 771 CB MET 43 -3.473 -0.719 -4.941 1.00 0.18 C
+ATOM 772 CG MET 43 -4.977 -0.911 -4.780 1.00 0.27 C
+ATOM 773 SD MET 43 -5.475 -1.111 -3.058 1.00 1.49 S
+ATOM 774 CE MET 43 -7.045 -0.245 -3.037 1.00 2.00 C
+ATOM 775 H MET 43 -3.016 -2.340 -6.874 1.00 0.20 H
+ATOM 776 HA MET 43 -3.844 0.366 -6.744 1.00 0.19 H
+ATOM 777 1HB MET 43 -2.982 -1.653 -4.706 1.00 0.18 H
+ATOM 778 2HB MET 43 -3.155 0.032 -4.233 1.00 0.19 H
+ATOM 779 1HG MET 43 -5.481 -0.047 -5.188 1.00 1.03 H
+ATOM 780 2HG MET 43 -5.277 -1.789 -5.327 1.00 0.88 H
+ATOM 781 1HE MET 43 -7.046 0.531 -3.788 1.00 2.33 H
+ATOM 782 2HE MET 43 -7.845 -0.943 -3.242 1.00 2.41 H
+ATOM 783 3HE MET 43 -7.196 0.197 -2.065 1.00 2.54 H
+ATOM 784 N LEU 44 -0.606 -0.164 -6.437 1.00 0.13 N
+ATOM 785 CA LEU 44 0.702 0.517 -6.486 1.00 0.14 C
+ATOM 786 C LEU 44 0.800 1.421 -7.718 1.00 0.17 C
+ATOM 787 O LEU 44 1.184 2.586 -7.618 1.00 0.21 O
+ATOM 788 CB LEU 44 1.856 -0.502 -6.497 1.00 0.18 C
+ATOM 789 CG LEU 44 2.314 -0.973 -5.113 1.00 0.19 C
+ATOM 790 CD1 LEU 44 2.944 -2.355 -5.186 1.00 0.33 C
+ATOM 791 CD2 LEU 44 3.281 0.019 -4.491 1.00 0.32 C
+ATOM 792 H LEU 44 -0.640 -1.143 -6.513 1.00 0.14 H
+ATOM 793 HA LEU 44 0.785 1.130 -5.596 1.00 0.15 H
+ATOM 794 1HB LEU 44 1.541 -1.367 -7.062 1.00 0.20 H
+ATOM 795 2HB LEU 44 2.706 -0.060 -7.001 1.00 0.21 H
+ATOM 796 HG LEU 44 1.460 -1.029 -4.470 1.00 0.28 H
+ATOM 797 1HD1 LEU 44 3.760 -2.341 -5.894 1.00 0.98 H
+ATOM 798 2HD1 LEU 44 3.318 -2.632 -4.212 1.00 1.17 H
+ATOM 799 3HD1 LEU 44 2.205 -3.074 -5.504 1.00 1.01 H
+ATOM 800 1HD2 LEU 44 4.002 0.336 -5.229 1.00 1.12 H
+ATOM 801 2HD2 LEU 44 2.731 0.873 -4.129 1.00 1.07 H
+ATOM 802 3HD2 LEU 44 3.794 -0.452 -3.664 1.00 1.03 H
+ATOM 803 N THR 45 0.412 0.879 -8.873 1.00 0.19 N
+ATOM 804 CA THR 45 0.427 1.623 -10.137 1.00 0.23 C
+ATOM 805 C THR 45 -0.677 2.701 -10.160 1.00 0.24 C
+ATOM 806 O THR 45 -0.448 3.827 -10.607 1.00 0.32 O
+ATOM 807 CB THR 45 0.264 0.647 -11.319 1.00 0.28 C
+ATOM 808 OG1 THR 45 1.011 -0.549 -11.095 1.00 0.35 O
+ATOM 809 CG2 THR 45 0.716 1.224 -12.650 1.00 0.34 C
+ATOM 810 H THR 45 0.106 -0.055 -8.878 1.00 0.20 H
+ATOM 811 HA THR 45 1.389 2.113 -10.219 1.00 0.26 H
+ATOM 812 HB THR 45 -0.781 0.380 -11.416 1.00 0.30 H
+ATOM 813 HG1 THR 45 0.494 -1.153 -10.541 1.00 0.87 H
+ATOM 814 1HG2 THR 45 0.568 2.294 -12.650 1.00 1.01 H
+ATOM 815 2HG2 THR 45 1.764 1.008 -12.803 1.00 1.10 H
+ATOM 816 3HG2 THR 45 0.137 0.782 -13.449 1.00 1.10 H
+ATOM 817 N LYS 46 -1.862 2.354 -9.637 1.00 0.20 N
+ATOM 818 CA LYS 46 -3.011 3.276 -9.570 1.00 0.22 C
+ATOM 819 C LYS 46 -2.707 4.488 -8.680 1.00 0.24 C
+ATOM 820 O LYS 46 -2.809 5.633 -9.121 1.00 0.32 O
+ATOM 821 CB LYS 46 -4.249 2.525 -9.044 1.00 0.22 C
+ATOM 822 CG LYS 46 -5.524 3.371 -8.989 1.00 0.32 C
+ATOM 823 CD LYS 46 -5.880 3.795 -7.560 1.00 0.46 C
+ATOM 824 CE LYS 46 -7.263 4.430 -7.487 1.00 0.74 C
+ATOM 825 NZ LYS 46 -7.383 5.624 -8.364 1.00 1.23 N
+ATOM 826 H LYS 46 -1.971 1.441 -9.290 1.00 0.19 H
+ATOM 827 HA LYS 46 -3.216 3.623 -10.572 1.00 0.25 H
+ATOM 828 1HB LYS 46 -4.434 1.676 -9.699 1.00 0.24 H
+ATOM 829 2HB LYS 46 -4.040 2.160 -8.048 1.00 0.21 H
+ATOM 830 1HG LYS 46 -5.384 4.258 -9.591 1.00 0.42 H
+ATOM 831 2HG LYS 46 -6.342 2.792 -9.397 1.00 0.42 H
+ATOM 832 1HD LYS 46 -5.867 2.930 -6.912 1.00 0.76 H
+ATOM 833 2HD LYS 46 -5.148 4.512 -7.216 1.00 0.84 H
+ATOM 834 1HE LYS 46 -7.996 3.698 -7.793 1.00 1.28 H
+ATOM 835 2HE LYS 46 -7.458 4.724 -6.465 1.00 1.28 H
+ATOM 836 1HZ LYS 46 -6.568 6.268 -8.214 1.00 1.75 H
+ATOM 837 2HZ LYS 46 -7.400 5.336 -9.373 1.00 1.75 H
+ATOM 838 3HZ LYS 46 -8.266 6.141 -8.147 1.00 1.69 H
+ATOM 839 N PHE 47 -2.329 4.223 -7.426 1.00 0.23 N
+ATOM 840 CA PHE 47 -2.009 5.280 -6.459 1.00 0.27 C
+ATOM 841 C PHE 47 -0.687 5.989 -6.803 1.00 0.31 C
+ATOM 842 O PHE 47 -0.539 7.186 -6.561 1.00 0.49 O
+ATOM 843 CB PHE 47 -1.950 4.695 -5.037 1.00 0.25 C
+ATOM 844 CG PHE 47 -3.288 4.250 -4.502 1.00 0.27 C
+ATOM 845 CD1 PHE 47 -4.386 5.097 -4.527 1.00 1.24 C
+ATOM 846 CD2 PHE 47 -3.443 2.984 -3.964 1.00 1.13 C
+ATOM 847 CE1 PHE 47 -5.607 4.686 -4.029 1.00 1.27 C
+ATOM 848 CE2 PHE 47 -4.660 2.569 -3.464 1.00 1.13 C
+ATOM 849 CZ PHE 47 -5.745 3.420 -3.498 1.00 0.37 C
+ATOM 850 H PHE 47 -2.266 3.286 -7.140 1.00 0.22 H
+ATOM 851 HA PHE 47 -2.805 6.012 -6.501 1.00 0.31 H
+ATOM 852 1HB PHE 47 -1.291 3.840 -5.031 1.00 0.23 H
+ATOM 853 2HB PHE 47 -1.556 5.442 -4.365 1.00 0.29 H
+ATOM 854 HD1 PHE 47 -4.282 6.086 -4.945 1.00 2.13 H
+ATOM 855 HD2 PHE 47 -2.601 2.315 -3.940 1.00 2.02 H
+ATOM 856 HE1 PHE 47 -6.456 5.356 -4.058 1.00 2.16 H
+ATOM 857 HE2 PHE 47 -4.760 1.579 -3.046 1.00 2.01 H
+ATOM 858 HZ PHE 47 -6.697 3.096 -3.105 1.00 0.43 H
+ATOM 859 N GLY 48 0.260 5.245 -7.378 1.00 0.27 N
+ATOM 860 CA GLY 48 1.542 5.816 -7.773 1.00 0.32 C
+ATOM 861 C GLY 48 2.555 5.847 -6.643 1.00 0.28 C
+ATOM 862 O GLY 48 3.089 6.909 -6.312 1.00 0.32 O
+ATOM 863 H GLY 48 0.082 4.295 -7.548 1.00 0.35 H
+ATOM 864 1HA GLY 48 1.949 5.226 -8.582 1.00 0.35 H
+ATOM 865 2HA GLY 48 1.385 6.826 -8.129 1.00 0.37 H
+ATOM 866 N ALA 49 2.809 4.686 -6.037 1.00 0.25 N
+ATOM 867 CA ALA 49 3.792 4.575 -4.952 1.00 0.24 C
+ATOM 868 C ALA 49 5.221 4.506 -5.513 1.00 0.25 C
+ATOM 869 O ALA 49 5.418 4.217 -6.696 1.00 0.43 O
+ATOM 870 CB ALA 49 3.500 3.357 -4.078 1.00 0.30 C
+ATOM 871 H ALA 49 2.366 3.874 -6.364 1.00 0.28 H
+ATOM 872 HA ALA 49 3.704 5.454 -4.330 1.00 0.25 H
+ATOM 873 1HB ALA 49 2.440 3.146 -4.090 1.00 1.10 H
+ATOM 874 2HB ALA 49 4.041 2.502 -4.453 1.00 1.01 H
+ATOM 875 3HB ALA 49 3.812 3.559 -3.065 1.00 1.04 H
+ATOM 876 N VAL 50 6.207 4.758 -4.651 1.00 0.22 N
+ATOM 877 CA VAL 50 7.622 4.751 -5.047 1.00 0.26 C
+ATOM 878 C VAL 50 8.468 3.888 -4.095 1.00 0.26 C
+ATOM 879 O VAL 50 8.182 3.800 -2.899 1.00 0.39 O
+ATOM 880 CB VAL 50 8.199 6.199 -5.086 1.00 0.34 C
+ATOM 881 CG1 VAL 50 7.555 7.013 -6.202 1.00 0.55 C
+ATOM 882 CG2 VAL 50 8.012 6.914 -3.749 1.00 0.44 C
+ATOM 883 H VAL 50 5.981 4.976 -3.722 1.00 0.29 H
+ATOM 884 HA VAL 50 7.698 4.337 -6.045 1.00 0.30 H
+ATOM 885 HB VAL 50 9.261 6.140 -5.288 1.00 0.48 H
+ATOM 886 1HG1 VAL 50 7.184 6.350 -6.969 1.00 1.27 H
+ATOM 887 2HG1 VAL 50 6.735 7.592 -5.799 1.00 1.01 H
+ATOM 888 3HG1 VAL 50 8.287 7.681 -6.629 1.00 1.24 H
+ATOM 889 1HG2 VAL 50 7.508 6.265 -3.050 1.00 1.06 H
+ATOM 890 2HG2 VAL 50 8.976 7.187 -3.351 1.00 1.23 H
+ATOM 891 3HG2 VAL 50 7.422 7.806 -3.896 1.00 1.11 H
+ATOM 892 N ARG 51 9.497 3.236 -4.643 1.00 0.39 N
+ATOM 893 CA ARG 51 10.428 2.424 -3.849 1.00 0.41 C
+ATOM 894 C ARG 51 11.636 3.280 -3.454 1.00 0.46 C
+ATOM 895 O ARG 51 12.373 3.749 -4.324 1.00 0.58 O
+ATOM 896 CB ARG 51 10.892 1.194 -4.646 1.00 0.48 C
+ATOM 897 CG ARG 51 9.783 0.201 -4.958 1.00 0.65 C
+ATOM 898 CD ARG 51 10.288 -0.995 -5.768 1.00 0.87 C
+ATOM 899 NE ARG 51 11.706 -1.307 -5.508 1.00 0.83 N
+ATOM 900 CZ ARG 51 12.174 -2.477 -5.042 1.00 1.10 C
+ATOM 901 NH1 ARG 51 11.344 -3.468 -4.734 1.00 1.87 N
+ATOM 902 NH2 ARG 51 13.477 -2.636 -4.853 1.00 1.34 N
+ATOM 903 H ARG 51 9.682 3.368 -5.600 1.00 0.55 H
+ATOM 904 HA ARG 51 9.919 2.092 -2.955 1.00 0.39 H
+ATOM 905 1HB ARG 51 11.327 1.522 -5.581 1.00 0.57 H
+ATOM 906 2HB ARG 51 11.642 0.679 -4.072 1.00 0.56 H
+ATOM 907 1HG ARG 51 9.367 -0.157 -4.027 1.00 0.82 H
+ATOM 908 2HG ARG 51 9.014 0.707 -5.525 1.00 0.81 H
+ATOM 909 1HD ARG 51 9.679 -1.852 -5.527 1.00 1.31 H
+ATOM 910 2HD ARG 51 10.175 -0.767 -6.820 1.00 1.27 H
+ATOM 911 HE ARG 51 12.363 -0.596 -5.727 1.00 1.33 H
+ATOM 912 1HH1 ARG 51 10.353 -3.364 -4.880 1.00 2.14 H
+ATOM 913 2HH1 ARG 51 11.706 -4.341 -4.385 1.00 2.41 H
+ATOM 914 1HH2 ARG 51 14.118 -1.893 -5.089 1.00 1.64 H
+ATOM 915 2HH2 ARG 51 13.837 -3.507 -4.499 1.00 1.67 H
+ATOM 916 N THR 52 11.813 3.516 -2.153 1.00 0.44 N
+ATOM 917 CA THR 52 12.904 4.377 -1.669 1.00 0.54 C
+ATOM 918 C THR 52 13.618 3.784 -0.452 1.00 0.50 C
+ATOM 919 O THR 52 13.067 2.950 0.269 1.00 0.44 O
+ATOM 920 CB THR 52 12.356 5.772 -1.319 1.00 0.69 C
+ATOM 921 OG1 THR 52 11.371 5.695 -0.296 1.00 1.32 O
+ATOM 922 CG2 THR 52 11.734 6.495 -2.498 1.00 1.17 C
+ATOM 923 H THR 52 11.179 3.126 -1.501 1.00 0.41 H
+ATOM 924 HA THR 52 13.626 4.481 -2.467 1.00 0.63 H
+ATOM 925 HB THR 52 13.170 6.387 -0.956 1.00 0.96 H
+ATOM 926 HG1 THR 52 11.145 4.770 -0.136 1.00 1.92 H
+ATOM 927 1HG2 THR 52 12.416 6.466 -3.337 1.00 1.73 H
+ATOM 928 2HG2 THR 52 10.807 6.013 -2.771 1.00 1.65 H
+ATOM 929 3HG2 THR 52 11.540 7.523 -2.228 1.00 1.71 H
+ATOM 930 N ARG 53 14.833 4.276 -0.206 1.00 0.59 N
+ATOM 931 CA ARG 53 15.633 3.865 0.946 1.00 0.63 C
+ATOM 932 C ARG 53 15.102 4.542 2.218 1.00 0.69 C
+ATOM 933 O ARG 53 14.947 5.767 2.260 1.00 0.83 O
+ATOM 934 CB ARG 53 17.124 4.190 0.687 1.00 0.78 C
+ATOM 935 CG ARG 53 17.782 5.160 1.670 1.00 1.38 C
+ATOM 936 CD ARG 53 19.301 5.134 1.549 1.00 1.32 C
+ATOM 937 NE ARG 53 19.768 5.497 0.204 1.00 1.45 N
+ATOM 938 CZ ARG 53 19.855 6.745 -0.256 1.00 1.72 C
+ATOM 939 NH1 ARG 53 19.510 7.772 0.502 1.00 2.35 N
+ATOM 940 NH2 ARG 53 20.282 6.957 -1.493 1.00 2.08 N
+ATOM 941 H ARG 53 15.197 4.960 -0.811 1.00 0.68 H
+ATOM 942 HA ARG 53 15.536 2.797 1.054 1.00 0.57 H
+ATOM 943 1HB ARG 53 17.676 3.265 0.711 1.00 1.16 H
+ATOM 944 2HB ARG 53 17.217 4.613 -0.303 1.00 1.17 H
+ATOM 945 1HG ARG 53 17.424 6.161 1.466 1.00 1.94 H
+ATOM 946 2HG ARG 53 17.514 4.881 2.677 1.00 1.90 H
+ATOM 947 1HD ARG 53 19.720 5.823 2.269 1.00 1.51 H
+ATOM 948 2HD ARG 53 19.646 4.136 1.773 1.00 1.48 H
+ATOM 949 HE ARG 53 20.034 4.757 -0.397 1.00 1.95 H
+ATOM 950 1HH1 ARG 53 19.177 7.621 1.441 1.00 2.52 H
+ATOM 951 2HH1 ARG 53 19.578 8.714 0.143 1.00 2.97 H
+ATOM 952 1HH2 ARG 53 20.557 6.182 -2.066 1.00 2.37 H
+ATOM 953 2HH2 ARG 53 20.358 7.894 -1.848 1.00 2.46 H
+ATOM 954 N ASN 54 14.791 3.735 3.234 1.00 0.68 N
+ATOM 955 CA ASN 54 14.264 4.252 4.509 1.00 0.81 C
+ATOM 956 C ASN 54 15.401 4.648 5.462 1.00 0.95 C
+ATOM 957 O ASN 54 16.551 4.815 5.042 1.00 1.04 O
+ATOM 958 CB ASN 54 13.298 3.233 5.162 1.00 0.82 C
+ATOM 959 CG ASN 54 13.943 1.909 5.565 1.00 0.78 C
+ATOM 960 OD1 ASN 54 15.166 1.787 5.643 1.00 1.00 O
+ATOM 961 ND2 ASN 54 13.113 0.917 5.852 1.00 0.83 N
+ATOM 962 H ASN 54 14.931 2.769 3.133 1.00 0.63 H
+ATOM 963 HA ASN 54 13.700 5.144 4.286 1.00 0.89 H
+ATOM 964 1HB ASN 54 12.869 3.677 6.047 1.00 1.06 H
+ATOM 965 2HB ASN 54 12.503 3.019 4.462 1.00 0.94 H
+ATOM 966 1HD2 ASN 54 13.498 0.054 6.114 1.00 0.93 H
+ATOM 967 2HD2 ASN 54 12.150 1.078 5.772 1.00 0.94 H
+ATOM 968 N ALA 55 15.078 4.779 6.752 1.00 1.04 N
+ATOM 969 CA ALA 55 16.059 5.178 7.773 1.00 1.20 C
+ATOM 970 C ALA 55 17.308 4.280 7.787 1.00 1.20 C
+ATOM 971 O ALA 55 18.424 4.774 7.976 1.00 1.38 O
+ATOM 972 CB ALA 55 15.404 5.199 9.153 1.00 1.32 C
+ATOM 973 H ALA 55 14.141 4.650 7.018 1.00 1.05 H
+ATOM 974 HA ALA 55 16.366 6.191 7.546 1.00 1.28 H
+ATOM 975 1HB ALA 55 14.514 5.810 9.121 1.00 1.75 H
+ATOM 976 2HB ALA 55 15.141 4.191 9.447 1.00 1.70 H
+ATOM 977 3HB ALA 55 16.099 5.613 9.873 1.00 1.62 H
+ATOM 978 N LYS 56 17.123 2.969 7.576 1.00 1.07 N
+ATOM 979 CA LYS 56 18.245 2.019 7.568 1.00 1.12 C
+ATOM 980 C LYS 56 18.668 1.606 6.150 1.00 1.01 C
+ATOM 981 O LYS 56 19.255 0.538 5.965 1.00 1.02 O
+ATOM 982 CB LYS 56 17.905 0.765 8.379 1.00 1.21 C
+ATOM 983 CG LYS 56 17.732 1.016 9.878 1.00 1.40 C
+ATOM 984 CD LYS 56 16.290 1.363 10.252 1.00 2.00 C
+ATOM 985 CE LYS 56 15.730 0.415 11.310 1.00 2.34 C
+ATOM 986 NZ LYS 56 16.494 0.480 12.585 1.00 2.62 N
+ATOM 987 H LYS 56 16.217 2.636 7.417 1.00 0.98 H
+ATOM 988 HA LYS 56 19.088 2.506 8.036 1.00 1.27 H
+ATOM 989 1HB LYS 56 16.995 0.330 7.995 1.00 1.12 H
+ATOM 990 2HB LYS 56 18.714 0.057 8.248 1.00 1.29 H
+ATOM 991 1HG LYS 56 18.027 0.124 10.411 1.00 1.74 H
+ATOM 992 2HG LYS 56 18.377 1.835 10.169 1.00 1.64 H
+ATOM 993 1HD LYS 56 16.264 2.372 10.637 1.00 2.58 H
+ATOM 994 2HD LYS 56 15.670 1.302 9.368 1.00 2.48 H
+ATOM 995 1HE LYS 56 14.704 0.685 11.505 1.00 2.67 H
+ATOM 996 2HE LYS 56 15.769 -0.595 10.929 1.00 2.87 H
+ATOM 997 1HZ LYS 56 16.902 1.437 12.718 1.00 2.91 H
+ATOM 998 2HZ LYS 56 15.863 0.268 13.392 1.00 3.10 H
+ATOM 999 3HZ LYS 56 17.275 -0.224 12.578 1.00 2.80 H
+ATOM 1000 N MET 57 18.407 2.462 5.162 1.00 0.97 N
+ATOM 1001 CA MET 57 18.831 2.221 3.772 1.00 0.94 C
+ATOM 1002 C MET 57 18.097 1.051 3.088 1.00 0.80 C
+ATOM 1003 O MET 57 18.519 0.603 2.015 1.00 0.86 O
+ATOM 1004 CB MET 57 20.352 1.979 3.703 1.00 1.12 C
+ATOM 1005 CG MET 57 21.166 2.794 4.698 1.00 1.30 C
+ATOM 1006 SD MET 57 22.870 3.046 4.165 1.00 2.18 S
+ATOM 1007 CE MET 57 23.566 1.418 4.437 1.00 3.12 C
+ATOM 1008 H MET 57 17.964 3.308 5.380 1.00 1.02 H
+ATOM 1009 HA MET 57 18.606 3.117 3.223 1.00 0.94 H
+ATOM 1010 1HB MET 57 20.549 0.932 3.889 1.00 1.31 H
+ATOM 1011 2HB MET 57 20.697 2.225 2.716 1.00 1.39 H
+ATOM 1012 1HG MET 57 20.698 3.761 4.830 1.00 1.44 H
+ATOM 1013 2HG MET 57 21.177 2.270 5.637 1.00 1.61 H
+ATOM 1014 1HE MET 57 22.970 0.679 3.918 1.00 3.64 H
+ATOM 1015 2HE MET 57 24.578 1.390 4.061 1.00 3.46 H
+ATOM 1016 3HE MET 57 23.570 1.201 5.496 1.00 3.45 H
+ATOM 1017 N GLU 58 17.012 0.561 3.689 1.00 0.73 N
+ATOM 1018 CA GLU 58 16.237 -0.535 3.103 1.00 0.64 C
+ATOM 1019 C GLU 58 15.290 -0.002 2.026 1.00 0.52 C
+ATOM 1020 O GLU 58 14.509 0.918 2.279 1.00 0.49 O
+ATOM 1021 CB GLU 58 15.438 -1.282 4.181 1.00 0.70 C
+ATOM 1022 CG GLU 58 16.288 -1.784 5.345 1.00 0.88 C
+ATOM 1023 CD GLU 58 15.713 -3.018 6.013 1.00 1.35 C
+ATOM 1024 OE1 GLU 58 14.492 -3.251 5.897 1.00 2.03 O
+ATOM 1025 OE2 GLU 58 16.479 -3.747 6.672 1.00 1.79 O
+ATOM 1026 H GLU 58 16.710 0.960 4.530 1.00 0.81 H
+ATOM 1027 HA GLU 58 16.932 -1.226 2.648 1.00 0.71 H
+ATOM 1028 1HB GLU 58 14.681 -0.623 4.575 1.00 0.71 H
+ATOM 1029 2HB GLU 58 14.955 -2.132 3.719 1.00 0.70 H
+ATOM 1030 1HG GLU 58 17.273 -2.020 4.974 1.00 0.95 H
+ATOM 1031 2HG GLU 58 16.365 -0.998 6.083 1.00 1.08 H
+ATOM 1032 N MET 59 15.388 -0.568 0.820 1.00 0.52 N
+ATOM 1033 CA MET 59 14.551 -0.156 -0.310 1.00 0.48 C
+ATOM 1034 C MET 59 13.115 -0.654 -0.133 1.00 0.43 C
+ATOM 1035 O MET 59 12.792 -1.784 -0.509 1.00 0.62 O
+ATOM 1036 CB MET 59 15.143 -0.691 -1.627 1.00 0.58 C
+ATOM 1037 CG MET 59 16.532 -0.150 -1.951 1.00 0.71 C
+ATOM 1038 SD MET 59 16.607 1.658 -1.967 1.00 1.38 S
+ATOM 1039 CE MET 59 15.505 2.036 -3.327 1.00 1.18 C
+ATOM 1040 H MET 59 16.037 -1.294 0.689 1.00 0.61 H
+ATOM 1041 HA MET 59 14.545 0.924 -0.344 1.00 0.47 H
+ATOM 1042 1HB MET 59 15.209 -1.770 -1.566 1.00 0.65 H
+ATOM 1043 2HB MET 59 14.483 -0.429 -2.439 1.00 0.62 H
+ATOM 1044 1HG MET 59 17.226 -0.520 -1.210 1.00 0.96 H
+ATOM 1045 2HG MET 59 16.825 -0.517 -2.924 1.00 0.98 H
+ATOM 1046 1HE MET 59 15.692 1.360 -4.146 1.00 1.72 H
+ATOM 1047 2HE MET 59 14.482 1.928 -3.002 1.00 1.54 H
+ATOM 1048 3HE MET 59 15.677 3.050 -3.653 1.00 1.64 H
+ATOM 1049 N VAL 60 12.267 0.180 0.478 1.00 0.32 N
+ATOM 1050 CA VAL 60 10.872 -0.175 0.734 1.00 0.28 C
+ATOM 1051 C VAL 60 9.904 0.756 -0.004 1.00 0.25 C
+ATOM 1052 O VAL 60 10.274 1.841 -0.458 1.00 0.30 O
+ATOM 1053 CB VAL 60 10.546 -0.165 2.253 1.00 0.29 C
+ATOM 1054 CG1 VAL 60 11.285 -1.297 2.965 1.00 0.32 C
+ATOM 1055 CG2 VAL 60 10.888 1.184 2.888 1.00 0.31 C
+ATOM 1056 H VAL 60 12.591 1.066 0.762 1.00 0.39 H
+ATOM 1057 HA VAL 60 10.714 -1.178 0.376 1.00 0.30 H
+ATOM 1058 HB VAL 60 9.484 -0.332 2.379 1.00 0.30 H
+ATOM 1059 1HG1 VAL 60 11.292 -2.176 2.333 1.00 1.03 H
+ATOM 1060 2HG1 VAL 60 12.300 -0.993 3.170 1.00 1.03 H
+ATOM 1061 3HG1 VAL 60 10.782 -1.526 3.896 1.00 1.02 H
+ATOM 1062 1HG2 VAL 60 11.924 1.424 2.699 1.00 1.10 H
+ATOM 1063 2HG2 VAL 60 10.258 1.954 2.464 1.00 1.05 H
+ATOM 1064 3HG2 VAL 60 10.720 1.130 3.953 1.00 0.99 H
+ATOM 1065 N TYR 61 8.659 0.302 -0.115 1.00 0.23 N
+ATOM 1066 CA TYR 61 7.591 1.054 -0.763 1.00 0.22 C
+ATOM 1067 C TYR 61 7.097 2.188 0.141 1.00 0.23 C
+ATOM 1068 O TYR 61 6.772 1.960 1.308 1.00 0.36 O
+ATOM 1069 CB TYR 61 6.409 0.119 -1.085 1.00 0.22 C
+ATOM 1070 CG TYR 61 6.483 -0.567 -2.435 1.00 0.20 C
+ATOM 1071 CD1 TYR 61 6.704 0.164 -3.597 1.00 1.16 C
+ATOM 1072 CD2 TYR 61 6.267 -1.938 -2.553 1.00 1.15 C
+ATOM 1073 CE1 TYR 61 6.746 -0.454 -4.830 1.00 1.13 C
+ATOM 1074 CE2 TYR 61 6.308 -2.561 -3.786 1.00 1.19 C
+ATOM 1075 CZ TYR 61 6.548 -1.813 -4.919 1.00 0.26 C
+ATOM 1076 OH TYR 61 6.584 -2.430 -6.146 1.00 0.32 O
+ATOM 1077 H TYR 61 8.445 -0.563 0.286 1.00 0.25 H
+ATOM 1078 HA TYR 61 7.978 1.473 -1.681 1.00 0.22 H
+ATOM 1079 1HB TYR 61 6.354 -0.647 -0.325 1.00 0.25 H
+ATOM 1080 2HB TYR 61 5.494 0.691 -1.066 1.00 0.27 H
+ATOM 1081 HD1 TYR 61 6.858 1.230 -3.526 1.00 2.05 H
+ATOM 1082 HD2 TYR 61 6.080 -2.521 -1.664 1.00 2.02 H
+ATOM 1083 HE1 TYR 61 6.940 0.129 -5.718 1.00 2.01 H
+ATOM 1084 HE2 TYR 61 6.145 -3.627 -3.861 1.00 2.10 H
+ATOM 1085 HH TYR 61 5.993 -1.961 -6.765 1.00 0.85 H
+ATOM 1086 N CYS 62 6.991 3.382 -0.426 1.00 0.17 N
+ATOM 1087 CA CYS 62 6.468 4.552 0.283 1.00 0.17 C
+ATOM 1088 C CYS 62 5.550 5.347 -0.635 1.00 0.20 C
+ATOM 1089 O CYS 62 5.407 5.027 -1.817 1.00 0.27 O
+ATOM 1090 CB CYS 62 7.608 5.445 0.802 1.00 0.16 C
+ATOM 1091 SG CYS 62 8.492 6.367 -0.480 1.00 1.61 S
+ATOM 1092 H CYS 62 7.240 3.478 -1.373 1.00 0.23 H
+ATOM 1093 HA CYS 62 5.885 4.200 1.123 1.00 0.18 H
+ATOM 1094 1HB CYS 62 7.205 6.164 1.496 1.00 1.00 H
+ATOM 1095 2HB CYS 62 8.326 4.832 1.315 1.00 1.00 H
+ATOM 1096 HG CYS 62 9.408 6.454 -0.205 1.00 2.10 H
+ATOM 1097 N LEU 63 4.933 6.387 -0.087 1.00 0.21 N
+ATOM 1098 CA LEU 63 4.018 7.228 -0.855 1.00 0.25 C
+ATOM 1099 C LEU 63 4.574 8.642 -1.034 1.00 0.30 C
+ATOM 1100 O LEU 63 4.930 9.301 -0.053 1.00 0.41 O
+ATOM 1101 CB LEU 63 2.647 7.286 -0.163 1.00 0.36 C
+ATOM 1102 CG LEU 63 1.452 7.391 -1.115 1.00 0.48 C
+ATOM 1103 CD1 LEU 63 1.324 6.122 -1.952 1.00 0.61 C
+ATOM 1104 CD2 LEU 63 0.171 7.644 -0.337 1.00 0.94 C
+ATOM 1105 H LEU 63 5.087 6.588 0.863 1.00 0.23 H
+ATOM 1106 HA LEU 63 3.892 6.780 -1.830 1.00 0.24 H
+ATOM 1107 1HB LEU 63 2.525 6.393 0.431 1.00 0.37 H
+ATOM 1108 2HB LEU 63 2.630 8.142 0.497 1.00 0.52 H
+ATOM 1109 HG LEU 63 1.606 8.225 -1.790 1.00 0.96 H
+ATOM 1110 1HD1 LEU 63 2.111 5.430 -1.688 1.00 1.22 H
+ATOM 1111 2HD1 LEU 63 0.366 5.661 -1.763 1.00 1.28 H
+ATOM 1112 3HD1 LEU 63 1.399 6.372 -2.998 1.00 1.25 H
+ATOM 1113 1HD2 LEU 63 0.286 8.524 0.277 1.00 1.45 H
+ATOM 1114 2HD2 LEU 63 -0.642 7.794 -1.031 1.00 1.52 H
+ATOM 1115 3HD2 LEU 63 -0.040 6.790 0.290 1.00 1.46 H
+ATOM 1116 N PRO 64 4.597 9.148 -2.289 1.00 0.37 N
+ATOM 1117 CA PRO 64 5.035 10.521 -2.593 1.00 0.51 C
+ATOM 1118 C PRO 64 3.976 11.549 -2.158 1.00 0.71 C
+ATOM 1119 O PRO 64 3.165 11.281 -1.262 1.00 1.00 O
+ATOM 1120 CB PRO 64 5.218 10.476 -4.122 1.00 0.70 C
+ATOM 1121 CG PRO 64 4.214 9.483 -4.587 1.00 0.64 C
+ATOM 1122 CD PRO 64 4.149 8.433 -3.510 1.00 0.41 C
+ATOM 1123 HA PRO 64 5.977 10.760 -2.129 1.00 0.51 H
+ATOM 1124 1HB PRO 64 5.046 11.447 -4.559 1.00 0.98 H
+ATOM 1125 2HB PRO 64 6.222 10.151 -4.355 1.00 0.90 H
+ATOM 1126 1HG PRO 64 3.249 9.960 -4.707 1.00 0.94 H
+ATOM 1127 2HG PRO 64 4.534 9.044 -5.522 1.00 0.86 H
+ATOM 1128 1HD PRO 64 3.139 8.077 -3.403 1.00 0.51 H
+ATOM 1129 2HD PRO 64 4.818 7.614 -3.744 1.00 0.43 H
+ATOM 1130 N ALA 65 3.966 12.712 -2.803 1.00 0.96 N
+ATOM 1131 CA ALA 65 2.971 13.760 -2.518 1.00 1.23 C
+ATOM 1132 C ALA 65 1.539 13.224 -2.680 1.00 1.34 C
+ATOM 1133 O ALA 65 1.319 12.225 -3.371 1.00 1.89 O
+ATOM 1134 CB ALA 65 3.191 14.963 -3.428 1.00 1.66 C
+ATOM 1135 H ALA 65 4.630 12.861 -3.502 1.00 1.16 H
+ATOM 1136 HA ALA 65 3.111 14.084 -1.495 1.00 1.31 H
+ATOM 1137 1HB ALA 65 3.166 14.646 -4.460 1.00 2.16 H
+ATOM 1138 2HB ALA 65 2.414 15.695 -3.259 1.00 2.04 H
+ATOM 1139 3HB ALA 65 4.151 15.407 -3.215 1.00 1.90 H
+TER
--- /dev/null
+#PBS -N unres_multconf
+#PBS -q special
+#PBS -l nodes=1:ppn=1:q9400
+
+set NPROCS=`cat $PBS_NODEFILE | wc -l`
+
+cd $PBS_O_WORKDIR
+
+/users/local/mpich-1.2.7p1_intel-10.1_em64_ssh/bin/mpirun -machinefile $PBS_NODEFILE -np $NPROCS \
+-p4wd $PBS_O_WORKDIR $PBS_O_WORKDIR/unres_eval.csh
+
--- /dev/null
+#PBS -N unres_multconf
+#PBS -q special
+#PBS -l nodes=1:ppn=4:q9400
+
+set NPROCS=`cat $PBS_NODEFILE | wc -l`
+
+cd $PBS_O_WORKDIR
+
+/users/local/mpich-1.2.7p1_intel-10.1_em64_ssh/bin/mpirun -machinefile $PBS_NODEFILE -np $NPROCS \
+-p4wd $PBS_O_WORKDIR $PBS_O_WORKDIR/unres_min.csh
+
--- /dev/null
+#!/bin/csh
+setenv FGPROCS 1
+setenv POT GB
+setenv PREFIX 1aoy_eval
+setenv OUT1FILE NO
+#-----------------------------------------------------------------------------
+setenv UNRES_BIN /users/czarek/UNRES/GIT/unres/bin/unres/MD/unres_ifort_MPICH_GAB.exe
+#-----------------------------------------------------------------------------
+setenv DD /users/czarek/UNRES/GIT/unres/PARAM
+setenv BONDPAR $DD/bond.parm
+setenv THETPAR $DD/thetaml.5parm
+setenv ROTPAR $DD/scgauss.parm
+setenv TORPAR $DD/torsion_631Gdp.parm
+setenv TORDPAR $DD/torsion_double_631Gdp.parm
+setenv ELEPAR $DD/electr_631Gdp.parm
+setenv SIDEPAR $DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
+setenv FOURIER $DD/fourier_opt.parm.1igd_hc_iter3_3
+setenv SCCORPAR $DD/sccor_pdb_shelly.dat
+setenv SCPPAR $DD/scp.parm
+setenv PATTERN $DD/patterns.cart
+setenv PRINT_PARM NO
+#-----------------------------------------------------------------------------
+
+$UNRES_BIN $*
--- /dev/null
+#!/bin/csh
+setenv FGPROCS 1
+setenv POT GB
+setenv PREFIX 1aoy_eval
+setenv OUT1FILE NO
+#-----------------------------------------------------------------------------
+setenv UNRES_BIN /users/czarek/UNRES/GIT/unres/bin/unres/MD/unres_ifort_single_GAB.exe
+#-----------------------------------------------------------------------------
+setenv DD /users/czarek/UNRES/GIT/unres/PARAM
+setenv BONDPAR $DD/bond.parm
+setenv THETPAR $DD/thetaml.5parm
+setenv ROTPAR $DD/scgauss.parm
+setenv TORPAR $DD/torsion_631Gdp.parm
+setenv TORDPAR $DD/torsion_double_631Gdp.parm
+setenv ELEPAR $DD/electr_631Gdp.parm
+setenv SIDEPAR $DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
+setenv FOURIER $DD/fourier_opt.parm.1igd_hc_iter3_3
+setenv SCCORPAR $DD/sccor_pdb_shelly.dat
+setenv SCPPAR $DD/scp.parm
+setenv PATTERN $DD/patterns.cart
+setenv PRINT_PARM NO
+#-----------------------------------------------------------------------------
+
+$UNRES_BIN $*
--- /dev/null
+#!/bin/csh
+setenv FGPROCS 1
+setenv POT GB
+setenv PREFIX 1aoy_min
+setenv OUT1FILE NO
+#-----------------------------------------------------------------------------
+setenv UNRES_BIN /users/czarek/UNRES/GIT/unres/bin/unres/MD/unres_ifort_MPICH_GAB.exe
+#-----------------------------------------------------------------------------
+setenv DD /users/czarek/UNRES/GIT/unres/PARAM
+setenv BONDPAR $DD/bond.parm
+setenv THETPAR $DD/thetaml.5parm
+setenv ROTPAR $DD/scgauss.parm
+setenv TORPAR $DD/torsion_631Gdp.parm
+setenv TORDPAR $DD/torsion_double_631Gdp.parm
+setenv ELEPAR $DD/electr_631Gdp.parm
+setenv SIDEPAR $DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
+setenv FOURIER $DD/fourier_opt.parm.1igd_hc_iter3_3
+setenv SCCORPAR $DD/sccor_pdb_shelly.dat
+setenv SCPPAR $DD/scp.parm
+setenv PATTERN $DD/patterns.cart
+setenv PRINT_PARM NO
+#-----------------------------------------------------------------------------
+
+$UNRES_BIN $*
FC= ifort
-OPT = -g -ip -w -CB
+OPT = -O3 -ip -w
FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include
FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)/include
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
+ q_measure.o gnmr1.o test.o ssMD.o
GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES -DISNAN \
-DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C
-C 3 1 23
+C 3 1 28
subroutine cinfo
include 'COMMON.IOUNITS'
write(iout,*)'++++ Compile info ++++'
- write(iout,*)'Version 3.1 build 23'
- write(iout,*)'compiled Thu Oct 4 14:48:56 2012'
+ write(iout,*)'Version 3.1 build 28'
+ write(iout,*)'compiled Fri Oct 5 14:23:25 2012'
write(iout,*)'compiled by czarek@piasek3'
write(iout,*)'OS name: Linux '
write(iout,*)'OS release: 2.6.32-42-generic '
write(iout,*)'flags:'
write(iout,*)'INSTALL_DIR = /users/software/mpich-1.2.7p1_int...'
write(iout,*)'FC= ifort'
- write(iout,*)'OPT = -g -ip -w -CB '
+ write(iout,*)'OPT = -O3 -ip -w '
write(iout,*)'FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include '
write(iout,*)'FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)...'
write(iout,*)'FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include '
call mpi_send(ind,6,mpi_integer,i,idint,CG_COMM,
* ierr)
enddo
+c -----------------------------------------------------------
+c serial version
#else
close (intin)
- open(intin,file=intinname,status='old')
- write (istat,'(a5,20a12)')"# ",
+ if (read_cart) then
+ iconf=0
+#ifdef AIX
+ call xdrfopen_(ixdrf,intinname, "r", iret)
+#else
+ call xdrfopen(ixdrf,intinname, "r", iret)
+#endif
+ else
+ open(intin,file=intinname,status='old')
+ endif
+ write (istat,'(a5,30a12)')"# ",
& (wname(print_order(i)),i=1,nprint_ene)
write (istat,'("# ",20(1pe12.4))')
& (weights(print_order(i)),i=1,nprint_ene)
if (refstr) then
- write (istat,'(a5,20a12)')"# ",
+ write (istat,'(a5,30a12)')"# ",
& (ename(print_order(i)),i=1,nprint_ene),
& "ETOT total","RMSD","nat.contact","nnt.contact"
else
- write (istat,'(a5,14a12)')"# ",
+ write (istat,'(a5,30a12)')"# ",
& (ename(print_order(i)),i=1,nprint_ene),"ETOT total"
endif
do while (.not. eof)
if (read_cart) then
- read (intin,'(e15.10,e15.5)',end=1100,err=1100) time,ene
- call read_x(intin,*11)
- call int_from_cart1(.false.)
+ call read_cx(ixdrf,*1100)
+ iconf=iconf+1
+ call geom_to_var(nvar,varia)
else
read (intin,'(i5)',end=1100,err=1100) iconf
call read_angles(intin,*11)
call geom_to_var(nvar,varia)
call chainbuild
endif
- write (iout,'(a,i7)') 'Conformation #',iconf
+ write (iout,'(/a,i7)') 'Conformation #',iconf
if (minim) call minimize(etot,varia,iretcode,nfun)
call etotal(energy(0))
if (minim) call briefout(it,etot)
if (refstr) then
call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
- write (istat,'(i5,18(f12.3))') iconf,
+ write (istat,'(i5,30(f12.3))') iconf,
& (energy(print_order(i)),i=1,nprint_ene),
& etot,rms,frac,frac_nn,co
cjlee end
else
- write (istat,'(i5,14(f12.3))') iconf,
+ write (istat,'(i5,30(f12.3))') iconf,
& (energy(print_order(i)),i=1,nprint_ene),etot
endif
enddo
projects / unres.git / commitdiff