-------------------------------------------------------------------------------- FILE ASSIGNMENT -------------------------------------------------------------------------------- Input file : proteinA_rms.inp Output file : proteinA_rms.out_LJ000 Sidechain potential file : ../../PARAM/scinter_LJ.parm SCp potential file : ../../PARAM/scp.parm Electrostatic potential file : ../../PARAM/electr.parm Cumulant coefficient file : ../../PARAM/fourier_GAP.parm Torsional parameter file : ../../PARAM/torsion_cryst.parm Double torsional parameter file : ../../PARAM/torsion_double_631Gdp.parm Bending parameter file : ../../PARAM/thetaml.5parm Rotamer parameter file : ../../PARAM/scgauss.parm Threading database : ../../PARAM/patterns.cart -------------------------------------------------------------------------------- ### LAST MODIFIED 7/31/03 10:23PM by czarek ++++ Compile info ++++ Version 2.0 build 1565 compiled Thu Aug 28 00:17:08 2003 compiled by czarek@scheraga2 OS name: Linux OS release: 2.4.20-18.7smp OS version: #1 SMP Thu May 29 07:49:23 EDT 2003 flags: INSTALL_DIR = /usr/local/mpich-1.2.0 FC= /usr/local/opt/intel/compiler60/ia32/bin/ifc OPT = -O3 -ip -w -pc64 -tpp6 FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include FFLAGS1 = -c -tpp6 -w -g -d2 -CA -CB -I$(INSTAL... FFLAGS2 = -c -tpp6 -w -O0 -I$(INSTALL_DIR)/incl... FFLAGSE = -c -tpp6 -w -O3 -ipo -ipo_obj -pc64 -... BIN = ${HOME}/UNRES/NEW/bin/unres_ifc6_cryst_to... LIBS = -L$(INSTALL_DIR)/lib_pgi -lmpich -lpmpic... CPPFLAGS = -DLINUX -DUNRES -DMP -DMPI -DPGI -DC... ARCH = LINUX PP = /lib/cpp -P objectCSA = unres_CSA.o arcos.o cartprint.o cha... ++++ End of compile info ++++ Potential is LJ , exponents are 6 12 Random seed: -4239865. -4239865 MPI: node= 0 iseed(4)= 0 0 -64 -45560 ran_num 6.51946849123402D-002 RMSDBC = 3.0 RMSDBC1 = 0.5 RMSDBC1MAX = 1.5 DRMS = 0.1 RMSDBCM = 3.0 Time limit (min): 60.0 ******************************************************************************** Options in energy minimization: ******************************************************************************** MaxMin: 2000 MaxFun: 5000 TolF: 1.00000E-02 RTolF: 1.00000E-04 Compiled with -DMOMENT Weights of energy terms: Wsc: 1.000 Wscp: 1.000 Welec: 1.500 Wel_loc 0.000 Wstrain: 1.000 Wtor: 0.086 Wtor_d: 0.000 Wang: 0.104 Wscloc: 0.104 Wcorr: 1.500 Wcorr5: 0.000 Wcorr6: 0.000 Wturn3: 0.000 Wturn4: 0.000 Wturn6: 0.000 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 PDB data will be read from file prota_nmr.pdb 2 13 GLN 6.189 4.203 1.357 3 13 GLN 7.192 2.779 4.731 4 14 ASN 5.013 5.253 6.593 5 9 ALA 1.971 4.716 4.407 6 3 PHE 2.306 0.920 4.418 7 8 TYR 1.603 0.795 8.131 8 15 GLU -1.480 2.859 7.281 9 4 ILE -2.605 1.006 4.111 10 5 LEU -3.334 -1.820 6.517 11 17 HIS -6.201 0.118 8.071 12 5 LEU -8.470 1.107 5.152 13 20 PRO -11.882 -0.127 6.533 14 14 ASN -13.506 0.082 3.107 15 5 LEU -11.517 -2.699 1.361 16 14 ASN -10.949 -6.410 1.539 17 15 GLU -7.477 -7.810 1.818 18 15 GLU -7.543 -10.030 -1.233 19 13 GLN -6.854 -6.903 -3.239 20 18 ARG -5.011 -5.088 -0.467 21 14 ASN -2.840 -7.965 0.553 22 10 GLY -2.163 -8.055 -3.155 23 3 PHE -0.258 -4.785 -3.533 24 4 ILE 1.310 -4.819 -0.162 25 13 GLN 1.976 -8.551 -0.119 26 12 SER 4.593 -7.600 -2.617 27 5 LEU 5.740 -4.668 -0.465 28 19 LYS 6.784 -7.045 2.332 29 16 ASP 7.833 -10.140 0.367 30 16 ASP 9.147 -8.019 -2.491 31 20 PRO 10.363 -4.508 -1.618 32 12 SER 10.591 -3.842 -5.388 33 13 GLN 7.400 -2.264 -6.840 34 12 SER 6.338 -1.522 -3.281 35 9 ALA 6.463 2.177 -4.048 36 14 ASN 4.293 2.127 -7.101 37 5 LEU 2.007 -0.171 -5.109 38 5 LEU 1.562 2.567 -2.599 39 9 ALA 0.108 4.814 -5.270 40 15 GLU -2.269 2.225 -6.731 41 9 ALA -3.508 1.323 -3.231 42 19 LYS -4.544 4.805 -2.143 43 19 LYS -6.543 4.809 -5.365 44 5 LEU -8.245 1.486 -4.688 45 14 ASN -9.311 3.156 -1.416 46 16 ASP -11.774 5.722 -2.745 47 9 ALA -12.910 3.242 -5.380 Nres: 47 Internal coordinates calculated from crystal structure. Res dvb Theta Phi Dsc_id Dsc Alpha Omega GLN 2 3.786 0.000 0.000 2.240 2.799 103.364 166.122 GLN 3 3.797 92.288 0.000 2.240 2.510 68.769 -104.402 ASN 4 3.786 92.288 180.000 1.684 2.185 80.049 -93.828 ALA 5 3.784 94.923 47.244 0.743 0.761 124.926 -71.477 PHE 6 3.811 93.958 44.742 2.299 2.954 112.518 -22.857 TYR 7 3.781 91.113 65.448 2.484 3.299 137.400 -138.776 GLU 8 3.806 85.030 52.211 2.254 2.663 141.075 -102.958 ILE 9 3.840 99.205 42.390 1.776 2.529 138.888 -87.108 LEU 10 3.782 83.794 67.610 1.939 2.268 143.090 165.735 HIS 11 3.793 91.406 68.726 2.113 2.570 132.019 -148.921 LEU 12 3.827 105.524 53.678 1.939 2.773 162.873 -172.280 PRO 13 3.882 99.649 129.383 1.345 1.445 94.341 -110.903 ASN 14 3.797 92.145 -164.573 1.684 2.477 110.362 -112.820 LEU 15 3.839 98.562 66.600 1.939 2.834 148.506 -141.677 ASN 16 3.758 140.534 63.886 1.684 2.426 112.750 -97.411 GLU 17 3.754 120.765 -125.948 2.254 2.701 161.489 -75.019 GLU 18 3.774 98.229 -123.284 2.254 2.732 139.986 -49.708 GLN 19 3.778 86.514 80.047 2.240 2.716 141.101 -141.032 ARG 20 3.791 95.547 28.227 3.020 3.570 127.451 -61.361 ASN 21 3.746 96.497 46.121 1.684 2.473 126.470 -30.710 GLY 22 3.770 81.640 50.391 0.000 0.000 0.000 0.000 PHE 23 3.803 99.623 67.529 2.299 3.105 97.434 -87.654 ILE 24 3.718 96.504 31.564 1.776 2.417 122.866 -94.003 GLN 25 3.791 95.358 38.880 2.240 3.269 144.144 -38.276 SER 26 3.741 82.245 72.287 1.150 1.222 113.983 -93.976 LEU 27 3.814 91.664 45.543 1.939 2.910 130.380 -39.660 LYS 28 3.816 90.973 62.796 2.541 2.744 113.066 -109.454 ASP 29 3.813 101.720 31.412 1.709 1.928 134.487 -129.902 ASP 30 3.794 91.703 33.974 1.709 1.924 157.511 172.514 PRO 31 3.817 116.892 27.564 1.345 1.446 106.557 -127.448 SER 32 3.835 87.354 -170.650 1.150 1.229 134.587 -48.617 GLN 33 3.845 113.153 92.802 2.240 2.764 128.009 -157.496 SER 34 3.787 87.607 14.362 1.150 1.195 118.006 -103.233 ALA 35 3.780 89.528 116.804 0.743 0.765 124.090 -72.769 ASN 36 3.746 97.653 52.382 1.684 2.511 112.219 -41.784 LEU 37 3.805 85.952 44.277 1.939 2.690 138.750 -119.876 LEU 38 3.741 88.894 60.635 1.939 2.356 167.502 -48.567 ALA 39 3.781 90.385 60.151 0.743 0.767 120.851 -69.563 GLU 40 3.806 96.147 46.704 2.254 2.547 150.238 -103.868 ALA 41 3.821 90.657 48.104 0.743 0.765 123.069 -69.575 LYS 42 3.792 97.738 55.191 2.541 2.259 140.951 -160.980 LYS 43 3.792 84.330 52.930 2.541 3.079 151.675 -64.264 LEU 44 3.794 94.815 51.144 1.939 2.936 132.764 -43.956 ASN 45 3.825 83.989 54.838 1.684 2.119 143.078 -9.481 ASP 46 3.797 100.161 69.373 1.709 1.932 146.998 -36.622 ALA 47 3.793 89.746 36.077 0.743 0.767 147.478 95.025 nsup= 46 nstart_sup= 2 Contact map: 1 GLU 8 ALA 5 2 ILE 9 ALA 5 3 ILE 9 PHE 6 4 LEU 10 PHE 6 5 LEU 12 ILE 9 6 LEU 15 LEU 12 7 GLU 17 LEU 10 8 GLN 19 ASN 16 9 ARG 20 ILE 9 10 ARG 20 LEU 10 11 ARG 20 LEU 12 12 ARG 20 LEU 15 13 ARG 20 GLU 17 14 ASN 21 GLU 17 15 PHE 23 ILE 9 16 PHE 23 ARG 20 17 ILE 24 PHE 6 18 ILE 24 ILE 9 19 ILE 24 LEU 10 20 ILE 24 ARG 20 21 ILE 24 ASN 21 22 GLN 25 ASN 21 23 GLN 25 GLY 22 24 SER 26 PHE 23 25 LEU 27 PHE 6 26 LEU 27 ILE 24 27 LYS 28 PHE 6 28 LYS 28 ILE 24 29 ASP 29 GLN 25 30 ASP 30 SER 26 31 PRO 31 LEU 27 32 SER 34 LEU 27 33 SER 34 PRO 31 34 ALA 35 GLN 2 35 ASN 36 GLN 33 36 LEU 37 PHE 23 37 LEU 37 ILE 24 38 LEU 37 SER 26 39 LEU 37 LEU 27 40 LEU 37 GLN 33 41 LEU 37 SER 34 42 LEU 38 GLN 2 43 LEU 38 ALA 5 44 LEU 38 PHE 6 45 LEU 38 ILE 9 46 LEU 38 LEU 27 47 LEU 38 ALA 35 48 ALA 39 ASN 36 49 GLU 40 PHE 23 50 GLU 40 ASN 36 51 GLU 40 LEU 37 52 ALA 41 ILE 9 53 ALA 41 PHE 23 54 ALA 41 LEU 38 55 LYS 42 ILE 9 56 LYS 42 LEU 38 57 LEU 44 LEU 15 58 LEU 44 GLN 19 59 LEU 44 PHE 23 60 LEU 44 ALA 41 61 ASN 45 LEU 12 62 ASN 45 ASN 14 63 ASN 45 LEU 15 64 ALA 47 LEU 44 65 49 GLN 2 66 49 GLN 3 67 49 LEU 27 68 49 SER 34 69 49 ALA 35 70 49 LEU 38 ns= 0 iss: Boundaries in phi angle sampling: D 1 -180.0 180.0 GLN 2 -180.0 180.0 GLN 3 -180.0 180.0 ASN 4 -180.0 180.0 ALA 5 -180.0 180.0 PHE 6 -180.0 180.0 TYR 7 -180.0 180.0 GLU 8 -180.0 180.0 ILE 9 -180.0 180.0 LEU 10 -180.0 180.0 HIS 11 -180.0 180.0 LEU 12 -180.0 180.0 PRO 13 -180.0 180.0 ASN 14 -180.0 180.0 LEU 15 -180.0 180.0 ASN 16 -180.0 180.0 GLU 17 -180.0 180.0 GLU 18 -180.0 180.0 GLN 19 -180.0 180.0 ARG 20 -180.0 180.0 ASN 21 -180.0 180.0 GLY 22 -180.0 180.0 PHE 23 -180.0 180.0 ILE 24 -180.0 180.0 GLN 25 -180.0 180.0 SER 26 -180.0 180.0 LEU 27 -180.0 180.0 LYS 28 -180.0 180.0 ASP 29 -180.0 180.0 ASP 30 -180.0 180.0 PRO 31 -180.0 180.0 SER 32 -180.0 180.0 GLN 33 -180.0 180.0 SER 34 -180.0 180.0 ALA 35 -180.0 180.0 ASN 36 -180.0 180.0 LEU 37 -180.0 180.0 LEU 38 -180.0 180.0 ALA 39 -180.0 180.0 GLU 40 -180.0 180.0 ALA 41 -180.0 180.0 LYS 42 -180.0 180.0 LYS 43 -180.0 180.0 LEU 44 -180.0 180.0 ASN 45 -180.0 180.0 ASP 46 -180.0 180.0 ALA 47 -180.0 180.0 D 48 -180.0 180.0 nsup= 46 nsup= 46 nstart_sup= 2 nstart_seq= 2 NZ_START= 2 NZ_END= 47 IZ_SC= 0 Contact order: 0.269642857142857 Shifting contacts: 2 2 1 GLU 8 ALA 5 2 ILE 9 ALA 5 3 ILE 9 PHE 6 4 LEU 10 PHE 6 5 LEU 12 ILE 9 6 LEU 15 LEU 12 7 GLU 17 LEU 10 8 GLN 19 ASN 16 9 ARG 20 ILE 9 10 ARG 20 LEU 10 11 ARG 20 LEU 12 12 ARG 20 LEU 15 13 ARG 20 GLU 17 14 ASN 21 GLU 17 15 PHE 23 ILE 9 16 PHE 23 ARG 20 17 ILE 24 PHE 6 18 ILE 24 ILE 9 19 ILE 24 LEU 10 20 ILE 24 ARG 20 21 ILE 24 ASN 21 22 GLN 25 ASN 21 23 GLN 25 GLY 22 24 SER 26 PHE 23 25 LEU 27 PHE 6 26 LEU 27 ILE 24 27 LYS 28 PHE 6 28 LYS 28 ILE 24 29 ASP 29 GLN 25 30 ASP 30 SER 26 31 PRO 31 LEU 27 32 SER 34 LEU 27 33 SER 34 PRO 31 34 ALA 35 GLN 2 35 ASN 36 GLN 33 36 LEU 37 PHE 23 37 LEU 37 ILE 24 38 LEU 37 SER 26 39 LEU 37 LEU 27 40 LEU 37 GLN 33 41 LEU 37 SER 34 42 LEU 38 GLN 2 43 LEU 38 ALA 5 44 LEU 38 PHE 6 45 LEU 38 ILE 9 46 LEU 38 LEU 27 47 LEU 38 ALA 35 48 ALA 39 ASN 36 49 GLU 40 PHE 23 50 GLU 40 ASN 36 51 GLU 40 LEU 37 52 ALA 41 ILE 9 53 ALA 41 PHE 23 54 ALA 41 LEU 38 55 LYS 42 ILE 9 56 LYS 42 LEU 38 57 LEU 44 LEU 15 58 LEU 44 GLN 19 59 LEU 44 PHE 23 60 LEU 44 ALA 41 61 ASN 45 LEU 12 62 ASN 45 ASN 14 63 ASN 45 LEU 15 64 ALA 47 LEU 44 65 49 GLN 2 66 49 GLN 3 67 49 LEU 27 68 49 SER 34 69 49 ALA 35 70 49 LEU 38 Initial geometry will be read in. Geometry of the virtual chain. Res Theta Phi Dsc Alpha Omega D 1 0.000 0.000 0.000 0.000 0.000 GLN 2 0.000 0.000 2.240 140.411 -97.721 GLN 3 93.166 0.000 2.240 138.650 45.227 ASN 4 93.563 161.883 1.684 106.417 -78.550 ALA 5 91.432 53.438 0.743 131.175 -77.641 PHE 6 91.797 47.812 2.299 149.912 -135.330 TYR 7 96.182 45.000 2.484 50.961 -74.500 GLU 8 93.597 43.644 2.254 160.909 124.363 ILE 9 91.674 37.942 1.776 139.244 -95.205 LEU 10 92.322 48.293 1.939 146.380 -148.254 HIS 11 90.451 42.883 2.113 75.475 -111.686 LEU 12 89.252 45.078 1.939 136.989 -93.161 PRO 13 91.133 51.312 1.345 104.169 -137.442 ASN 14 89.596 141.316 1.684 98.354 -86.001 LEU 15 92.082 84.830 1.939 130.343 -91.533 ASN 16 92.602 105.566 1.684 135.633 -141.884 GLU 17 96.313 -61.834 2.254 137.759 119.535 GLU 18 90.923 -123.098 2.254 134.724 -85.562 GLN 19 91.969 49.694 2.240 132.927 -37.889 ARG 20 91.211 47.169 3.020 128.334 -19.931 ASN 21 90.996 45.204 1.684 153.222 -27.685 GLY 22 89.326 47.547 0.000 0.000 0.000 PHE 23 89.952 48.183 2.299 116.304 -77.032 ILE 24 89.198 47.428 1.776 135.579 -80.081 GLN 25 89.856 49.186 2.240 123.951 -122.660 SER 26 89.108 45.314 1.150 109.658 -80.514 LEU 27 88.881 46.473 1.939 135.743 -98.170 LYS 28 89.783 50.001 2.541 131.809 -132.542 ASP 29 91.550 49.198 1.709 103.356 -82.710 ASP 30 94.599 47.229 1.709 150.896 -17.081 PRO 31 110.288 -100.689 1.345 109.695 -102.678 SER 32 134.776 -176.552 1.150 115.139 -77.378 GLN 33 96.736 -164.246 2.240 103.110 -6.703 SER 34 93.548 43.390 1.150 129.309 -4.924 ALA 35 91.733 44.401 0.743 129.665 -76.985 ASN 36 90.001 46.550 1.684 103.699 -85.154 LEU 37 89.496 47.605 1.939 121.039 -25.542 LEU 38 89.989 45.576 1.939 134.227 -64.103 ALA 39 91.185 45.068 0.743 128.688 -76.990 GLU 40 91.713 46.133 2.254 109.886 -90.342 ALA 41 93.735 39.664 0.743 129.905 -77.575 LYS 42 90.431 100.584 2.541 143.520 -135.697 LYS 43 93.005 -64.223 2.541 124.006 -7.055 LEU 44 91.655 -53.868 1.939 145.289 -37.708 ASN 45 94.657 -45.854 1.684 144.198 -169.327 ASP 46 97.855 112.067 1.709 140.828 -20.454 ALA 47 100.354 28.385 0.743 129.446 -76.267 D 48 92.433 37.491 0.000 0.000 0.000 Energy evaluation or minimization calculation. Conformations will be energy-minimized. ******************************************************************************** Virtual-chain energies: EVDW= -1.328597E+02 WEIGHT= 1.000000D+00 (SC-SC) EVDW2= 1.799227E+02 WEIGHT= 1.000000D+00 (SC-p) EES= -9.041118E+01 WEIGHT= 1.500000D+00 (p-p) EBE= -9.299224E+01 WEIGHT= 1.038400D-01 (bending) ESC= 8.190784E+01 WEIGHT= 1.038400D-01 (SC local) ETORS= 5.573069E+01 WEIGHT= 8.617000D-02 (torsional) ETORSD= 8.346316-270 WEIGHT= 0.000000D+00 (double torsional) EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) ECORR4= -4.755307E+01 WEIGHT= 1.500000D+00 (multi-body) ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) EELLO= 0.000000E+00 WEIGHT= 0.000000D+00 (electrostatic-local) ETURN3= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 3rd order) ETURN4= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 4th order) ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) EDIHC= 0.000000E+00 (dihedral angle constraints) ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) ETOT= -1.562321E+02 (total) PP contact map: 1 GLN 2 ASN 4 2 GLN 2 ALA 5 3 GLN 3 ALA 5 4 GLN 3 PHE 6 5 GLN 3 TYR 7 6 ASN 4 PHE 6 7 ASN 4 TYR 7 8 ASN 4 GLU 8 9 ALA 5 TYR 7 10 ALA 5 GLU 8 11 ALA 5 ILE 9 12 PHE 6 GLU 8 13 PHE 6 ILE 9 14 PHE 6 LEU 10 15 TYR 7 ILE 9 16 TYR 7 LEU 10 17 TYR 7 HIS 11 18 GLU 8 LEU 10 19 GLU 8 HIS 11 20 GLU 8 LEU 12 21 ILE 9 HIS 11 22 ILE 9 LEU 12 23 LEU 10 LEU 12 24 HIS 11 PRO 13 25 LEU 12 ASN 14 26 PRO 13 LEU 15 27 PRO 13 ASN 16 28 ASN 14 ASN 16 29 LEU 15 GLU 17 30 LEU 15 GLU 18 31 LEU 15 GLN 19 32 ASN 16 GLU 18 33 ASN 16 GLN 19 34 ASN 16 ARG 20 35 GLU 17 GLN 19 36 GLU 17 ARG 20 37 GLU 17 ASN 21 38 GLU 18 ARG 20 39 GLU 18 ASN 21 40 GLU 18 GLY 22 41 GLN 19 ASN 21 42 GLN 19 GLY 22 43 GLN 19 PHE 23 44 ARG 20 GLY 22 45 ARG 20 PHE 23 46 ARG 20 ILE 24 47 ASN 21 PHE 23 48 ASN 21 ILE 24 49 ASN 21 GLN 25 50 GLY 22 ILE 24 51 GLY 22 GLN 25 52 GLY 22 SER 26 53 PHE 23 GLN 25 54 PHE 23 SER 26 55 PHE 23 LEU 27 56 ILE 24 SER 26 57 ILE 24 LEU 27 58 ILE 24 LYS 28 59 GLN 25 LEU 27 60 GLN 25 LYS 28 61 GLN 25 ASP 29 62 SER 26 LYS 28 63 SER 26 ASP 29 64 SER 26 ASP 30 65 LEU 27 ASP 29 66 LEU 27 ASP 30 67 LYS 28 ASP 30 68 PRO 31 GLN 33 69 PRO 31 SER 34 70 PRO 31 ALA 35 71 SER 32 SER 34 72 SER 32 ALA 35 73 SER 32 ASN 36 74 GLN 33 ALA 35 75 GLN 33 ASN 36 76 GLN 33 LEU 37 77 SER 34 ASN 36 78 SER 34 LEU 37 79 SER 34 LEU 38 80 ALA 35 LEU 37 81 ALA 35 LEU 38 82 ALA 35 ALA 39 83 ASN 36 LEU 38 84 ASN 36 ALA 39 85 ASN 36 GLU 40 86 LEU 37 ALA 39 87 LEU 37 GLU 40 88 LEU 38 GLU 40 89 LEU 38 ALA 41 90 LEU 38 LYS 43 91 ALA 39 ALA 41 92 ALA 39 LYS 42 93 ALA 39 LYS 43 94 GLU 40 LYS 42 95 GLU 40 LYS 43 96 ALA 41 LYS 43 97 ALA 41 LEU 44 98 ALA 41 ASN 45 99 ALA 41 ASP 46 100 LYS 42 LEU 44 101 LYS 42 ASN 45 102 LYS 43 ASN 45 103 LEU 44 ASP 46 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.2149E+08 -0.5117E+04 -0.1306E+04 0.3727E+01 1 2 0.2794E+08 -0.6386E+04 -0.1129E+04 0.0000E+00 2 1 0.2794E+08 -0.6386E+04 -0.1129E+04 0.0000E+00 2 2 0.3800E+08 -0.9344E+04 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -63.6844073127720 VDW energy between peptide-group centers: -26.1848218908804 Electrostatic contacts before pruning: 1 GLN 2 ASN 4 -0.89181 2 GLN 2 ALA 5 -0.38607 3 GLN 3 ALA 5 -1.08541 4 GLN 3 PHE 6 -0.48155 5 ASN 4 PHE 6 -0.93205 6 ASN 4 TYR 7 -0.44025 7 ALA 5 TYR 7 -0.88589 8 ALA 5 GLU 8 -0.61986 9 PHE 6 GLU 8 -1.19746 10 PHE 6 ILE 9 -0.64008 11 TYR 7 ILE 9 -1.03918 12 TYR 7 LEU 10 -0.57404 13 GLU 8 LEU 10 -1.22318 14 GLU 8 HIS 11 -0.74761 15 ILE 9 HIS 11 -1.34452 16 ILE 9 LEU 12 -0.58964 17 LEU 10 LEU 12 -1.13967 18 ASN 14 ASN 16 -0.63005 19 LEU 15 GLN 19 -0.37229 20 ASN 16 GLU 18 -1.05849 21 ASN 16 GLN 19 -0.47887 22 GLU 17 GLN 19 -1.10226 23 GLU 17 ARG 20 -0.58022 24 GLU 18 ARG 20 -1.19825 25 GLU 18 ASN 21 -0.62079 26 GLN 19 ASN 21 -1.24093 27 GLN 19 GLY 22 -0.61379 28 ARG 20 GLY 22 -1.28290 29 ARG 20 PHE 23 -0.63275 30 ASN 21 PHE 23 -1.31155 31 ASN 21 ILE 24 -0.61721 32 GLY 22 ILE 24 -1.26761 33 GLY 22 GLN 25 -0.66793 34 PHE 23 GLN 25 -1.38364 35 PHE 23 SER 26 -0.77157 36 ILE 24 SER 26 -1.41122 37 ILE 24 LEU 27 -0.64953 38 GLN 25 LEU 27 -1.26669 39 GLN 25 LYS 28 -0.52838 40 SER 26 LYS 28 -1.14514 41 SER 26 ASP 29 -0.46891 42 SER 26 ASP 30 -0.42414 43 LEU 27 ASP 29 -0.96649 44 PRO 31 GLN 33 -0.72026 45 PRO 31 SER 34 -0.44045 46 SER 32 SER 34 -1.06214 47 SER 32 ALA 35 -0.57905 48 GLN 33 ALA 35 -1.18995 49 GLN 33 ASN 36 -0.61797 50 SER 34 ASN 36 -1.28635 51 SER 34 LEU 37 -0.68731 52 ALA 35 LEU 37 -1.34393 53 ALA 35 LEU 38 -0.71758 54 ASN 36 LEU 38 -1.25830 55 ASN 36 ALA 39 -0.62849 56 LEU 37 ALA 39 -1.14012 57 LEU 37 GLU 40 -0.66959 58 LEU 38 GLU 40 -1.15212 59 GLU 40 LYS 42 -0.74181 60 ALA 41 LYS 43 -0.89623 61 ALA 41 LEU 44 -0.37771 62 ALA 41 ASN 45 -0.40781 63 LYS 42 LEU 44 -0.98630 64 LEU 44 ASP 46 -0.77626 Electrostatic contacts after pruning: 1 GLN 2 ASN 4 -0.89181 2 GLN 2 ALA 5 -0.38607 3 GLN 3 ALA 5 -1.08541 4 GLN 3 PHE 6 -0.48155 5 ASN 4 PHE 6 -0.93205 6 ASN 4 TYR 7 -0.44025 7 ALA 5 TYR 7 -0.88589 8 ALA 5 GLU 8 -0.61986 9 PHE 6 GLU 8 -1.19746 10 PHE 6 ILE 9 -0.64008 11 TYR 7 ILE 9 -1.03918 12 TYR 7 LEU 10 -0.57404 13 GLU 8 LEU 10 -1.22318 14 GLU 8 HIS 11 -0.74761 15 ILE 9 HIS 11 -1.34452 16 ILE 9 LEU 12 -0.58964 17 LEU 10 LEU 12 -1.13967 18 ASN 14 ASN 16 -0.63005 19 LEU 15 GLN 19 -0.37229 20 ASN 16 GLU 18 -1.05849 21 ASN 16 GLN 19 -0.47887 22 GLU 17 GLN 19 -1.10226 23 GLU 17 ARG 20 -0.58022 24 GLU 18 ARG 20 -1.19825 25 GLU 18 ASN 21 -0.62079 26 GLN 19 ASN 21 -1.24093 27 GLN 19 GLY 22 -0.61379 28 ARG 20 GLY 22 -1.28290 29 ARG 20 PHE 23 -0.63275 30 ASN 21 PHE 23 -1.31155 31 ASN 21 ILE 24 -0.61721 32 GLY 22 ILE 24 -1.26761 33 GLY 22 GLN 25 -0.66793 34 PHE 23 GLN 25 -1.38364 35 PHE 23 SER 26 -0.77157 36 ILE 24 SER 26 -1.41122 37 ILE 24 LEU 27 -0.64953 38 GLN 25 LEU 27 -1.26669 39 GLN 25 LYS 28 -0.52838 40 SER 26 LYS 28 -1.14514 41 SER 26 ASP 29 -0.46891 42 SER 26 ASP 30 -0.42414 43 LEU 27 ASP 29 -0.96649 44 PRO 31 GLN 33 -0.72026 45 PRO 31 SER 34 -0.44045 46 SER 32 SER 34 -1.06214 47 SER 32 ALA 35 -0.57905 48 GLN 33 ALA 35 -1.18995 49 GLN 33 ASN 36 -0.61797 50 SER 34 ASN 36 -1.28635 51 SER 34 LEU 37 -0.68731 52 ALA 35 LEU 37 -1.34393 53 ALA 35 LEU 38 -0.71758 54 ASN 36 LEU 38 -1.25830 55 ASN 36 ALA 39 -0.62849 56 LEU 37 ALA 39 -1.14012 57 LEU 37 GLU 40 -0.66959 58 LEU 38 GLU 40 -1.15212 59 GLU 40 LYS 42 -0.74181 60 ALA 41 LYS 43 -0.89623 61 ALA 41 ASN 45 -0.40781 62 LYS 42 LEU 44 -0.98630 63 LEU 44 ASP 46 -0.77626 Helix 1 1 12 Helix 2 16 29 Helix 3 31 40 UNRES seq: helix 2 13 helix 17 30 helix 32 41 #OVERLAPing residues 0 #OVERLAPing all corrected after 1 random generation RMS deviation from the reference structure: 3.477 % of native contacts: 60.000 % of nonnative contacts: 58.000 contact order: 0.230 PP contact map: 1 GLN 2 ASN 4 2 GLN 2 ALA 5 3 GLN 3 ALA 5 4 GLN 3 PHE 6 5 GLN 3 TYR 7 6 ASN 4 PHE 6 7 ASN 4 TYR 7 8 ASN 4 GLU 8 9 ALA 5 TYR 7 10 ALA 5 GLU 8 11 ALA 5 ILE 9 12 PHE 6 GLU 8 13 PHE 6 ILE 9 14 PHE 6 LEU 10 15 TYR 7 ILE 9 16 TYR 7 LEU 10 17 TYR 7 HIS 11 18 GLU 8 LEU 10 19 GLU 8 HIS 11 20 GLU 8 LEU 12 21 ILE 9 HIS 11 22 ILE 9 LEU 12 23 LEU 10 LEU 12 24 HIS 11 PRO 13 25 LEU 12 ASN 14 26 PRO 13 LEU 15 27 PRO 13 ASN 16 28 ASN 14 ASN 16 29 LEU 15 GLU 17 30 LEU 15 GLU 18 31 LEU 15 GLN 19 32 ASN 16 GLU 18 33 ASN 16 GLN 19 34 ASN 16 ARG 20 35 GLU 17 GLN 19 36 GLU 17 ARG 20 37 GLU 17 ASN 21 38 GLU 18 ARG 20 39 GLU 18 ASN 21 40 GLU 18 GLY 22 41 GLN 19 ASN 21 42 GLN 19 GLY 22 43 GLN 19 PHE 23 44 ARG 20 GLY 22 45 ARG 20 PHE 23 46 ARG 20 ILE 24 47 ASN 21 PHE 23 48 ASN 21 ILE 24 49 ASN 21 GLN 25 50 GLY 22 ILE 24 51 GLY 22 GLN 25 52 GLY 22 SER 26 53 PHE 23 GLN 25 54 PHE 23 SER 26 55 PHE 23 LEU 27 56 ILE 24 SER 26 57 ILE 24 LEU 27 58 ILE 24 LYS 28 59 GLN 25 LEU 27 60 GLN 25 LYS 28 61 GLN 25 ASP 29 62 SER 26 LYS 28 63 SER 26 ASP 29 64 SER 26 ASP 30 65 LEU 27 ASP 29 66 LEU 27 ASP 30 67 LYS 28 ASP 30 68 PRO 31 GLN 33 69 PRO 31 SER 34 70 PRO 31 ALA 35 71 SER 32 SER 34 72 SER 32 ALA 35 73 SER 32 ASN 36 74 GLN 33 ALA 35 75 GLN 33 ASN 36 76 GLN 33 LEU 37 77 SER 34 ASN 36 78 SER 34 LEU 37 79 SER 34 LEU 38 80 ALA 35 LEU 37 81 ALA 35 LEU 38 82 ALA 35 ALA 39 83 ASN 36 LEU 38 84 ASN 36 ALA 39 85 ASN 36 GLU 40 86 LEU 37 ALA 39 87 LEU 37 GLU 40 88 LEU 38 GLU 40 89 LEU 38 ALA 41 90 LEU 38 LYS 43 91 ALA 39 ALA 41 92 ALA 39 LYS 42 93 ALA 39 LYS 43 94 GLU 40 LYS 42 95 GLU 40 LYS 43 96 ALA 41 LYS 43 97 ALA 41 LEU 44 98 ALA 41 ASN 45 99 ALA 41 ASP 46 100 LYS 42 LEU 44 101 LYS 42 ASN 45 102 LYS 43 ASN 45 103 LEU 44 ASP 46 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.2149E+08 -0.5117E+04 -0.1306E+04 0.3727E+01 1 2 0.2794E+08 -0.6386E+04 -0.1129E+04 0.0000E+00 2 1 0.2794E+08 -0.6386E+04 -0.1129E+04 0.0000E+00 2 2 0.3800E+08 -0.9344E+04 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -63.6901221245943 VDW energy between peptide-group centers: -26.1847029963687 Electrostatic contacts before pruning: 1 GLN 2 ASN 4 -0.89146 2 GLN 2 ALA 5 -0.38609 3 GLN 3 ALA 5 -1.08568 4 GLN 3 PHE 6 -0.48172 5 ASN 4 PHE 6 -0.93190 6 ASN 4 TYR 7 -0.44007 7 ALA 5 TYR 7 -0.88555 8 ALA 5 GLU 8 -0.61984 9 PHE 6 GLU 8 -1.19782 10 PHE 6 ILE 9 -0.64029 11 TYR 7 ILE 9 -1.03933 12 TYR 7 LEU 10 -0.57395 13 GLU 8 LEU 10 -1.22297 14 GLU 8 HIS 11 -0.74748 15 ILE 9 HIS 11 -1.34438 16 ILE 9 LEU 12 -0.58968 17 LEU 10 LEU 12 -1.13962 18 ASN 14 ASN 16 -0.62995 19 LEU 15 GLN 19 -0.37214 20 ASN 16 GLU 18 -1.05805 21 ASN 16 GLN 19 -0.47887 22 GLU 17 GLN 19 -1.10259 23 GLU 17 ARG 20 -0.58054 24 GLU 18 ARG 20 -1.19851 25 GLU 18 ASN 21 -0.62068 26 GLN 19 ASN 21 -1.24070 27 GLN 19 GLY 22 -0.61368 28 ARG 20 GLY 22 -1.28323 29 ARG 20 PHE 23 -0.63306 30 ASN 21 PHE 23 -1.31227 31 ASN 21 ILE 24 -0.61736 32 GLY 22 ILE 24 -1.26724 33 GLY 22 GLN 25 -0.66936 34 PHE 23 GLN 25 -1.38460 35 PHE 23 SER 26 -0.77259 36 ILE 24 SER 26 -1.41047 37 ILE 24 LEU 27 -0.64927 38 GLN 25 LEU 27 -1.26753 39 GLN 25 LYS 28 -0.52858 40 SER 26 LYS 28 -1.14489 41 SER 26 ASP 29 -0.46863 42 SER 26 ASP 30 -0.42378 43 LEU 27 ASP 29 -0.96622 44 PRO 31 GLN 33 -0.72034 45 PRO 31 SER 34 -0.44043 46 SER 32 SER 34 -1.06208 47 SER 32 ALA 35 -0.57909 48 GLN 33 ALA 35 -1.19025 49 GLN 33 ASN 36 -0.61844 50 SER 34 ASN 36 -1.28704 51 SER 34 LEU 37 -0.68768 52 ALA 35 LEU 37 -1.34396 53 ALA 35 LEU 38 -0.71744 54 ASN 36 LEU 38 -1.25802 55 ASN 36 ALA 39 -0.62836 56 LEU 37 ALA 39 -1.13996 57 LEU 37 GLU 40 -0.66950 58 LEU 38 GLU 40 -1.15185 59 GLU 40 LYS 42 -0.74179 60 ALA 41 LYS 43 -0.89653 61 ALA 41 LEU 44 -0.37793 62 ALA 41 ASN 45 -0.40811 63 LYS 42 LEU 44 -0.98655 64 LEU 44 ASP 46 -0.77641 Electrostatic contacts after pruning: 1 GLN 2 ASN 4 -0.89146 2 GLN 2 ALA 5 -0.38609 3 GLN 3 ALA 5 -1.08568 4 GLN 3 PHE 6 -0.48172 5 ASN 4 PHE 6 -0.93190 6 ASN 4 TYR 7 -0.44007 7 ALA 5 TYR 7 -0.88555 8 ALA 5 GLU 8 -0.61984 9 PHE 6 GLU 8 -1.19782 10 PHE 6 ILE 9 -0.64029 11 TYR 7 ILE 9 -1.03933 12 TYR 7 LEU 10 -0.57395 13 GLU 8 LEU 10 -1.22297 14 GLU 8 HIS 11 -0.74748 15 ILE 9 HIS 11 -1.34438 16 ILE 9 LEU 12 -0.58968 17 LEU 10 LEU 12 -1.13962 18 ASN 14 ASN 16 -0.62995 19 LEU 15 GLN 19 -0.37214 20 ASN 16 GLU 18 -1.05805 21 ASN 16 GLN 19 -0.47887 22 GLU 17 GLN 19 -1.10259 23 GLU 17 ARG 20 -0.58054 24 GLU 18 ARG 20 -1.19851 25 GLU 18 ASN 21 -0.62068 26 GLN 19 ASN 21 -1.24070 27 GLN 19 GLY 22 -0.61368 28 ARG 20 GLY 22 -1.28323 29 ARG 20 PHE 23 -0.63306 30 ASN 21 PHE 23 -1.31227 31 ASN 21 ILE 24 -0.61736 32 GLY 22 ILE 24 -1.26724 33 GLY 22 GLN 25 -0.66936 34 PHE 23 GLN 25 -1.38460 35 PHE 23 SER 26 -0.77259 36 ILE 24 SER 26 -1.41047 37 ILE 24 LEU 27 -0.64927 38 GLN 25 LEU 27 -1.26753 39 GLN 25 LYS 28 -0.52858 40 SER 26 LYS 28 -1.14489 41 SER 26 ASP 29 -0.46863 42 SER 26 ASP 30 -0.42378 43 LEU 27 ASP 29 -0.96622 44 PRO 31 GLN 33 -0.72034 45 PRO 31 SER 34 -0.44043 46 SER 32 SER 34 -1.06208 47 SER 32 ALA 35 -0.57909 48 GLN 33 ALA 35 -1.19025 49 GLN 33 ASN 36 -0.61844 50 SER 34 ASN 36 -1.28704 51 SER 34 LEU 37 -0.68768 52 ALA 35 LEU 37 -1.34396 53 ALA 35 LEU 38 -0.71744 54 ASN 36 LEU 38 -1.25802 55 ASN 36 ALA 39 -0.62836 56 LEU 37 ALA 39 -1.13996 57 LEU 37 GLU 40 -0.66950 58 LEU 38 GLU 40 -1.15185 59 GLU 40 LYS 42 -0.74179 60 ALA 41 LYS 43 -0.89653 61 ALA 41 ASN 45 -0.40811 62 LYS 42 LEU 44 -0.98655 63 LEU 44 ASP 46 -0.77641 Helix 1 1 12 Helix 2 16 29 Helix 3 31 40 UNRES seq: helix 2 13 helix 17 30 helix 32 41 Virtual-chain energies: EVDW= -1.328647E+02 WEIGHT= 1.000000D+00 (SC-SC) EVDW2= 1.799435E+02 WEIGHT= 1.000000D+00 (SC-p) EES= -9.041674E+01 WEIGHT= 1.500000D+00 (p-p) EBE= -9.299122E+01 WEIGHT= 1.038400D-01 (bending) ESC= 8.190417E+01 WEIGHT= 1.038400D-01 (SC local) ETORS= 5.573249E+01 WEIGHT= 8.617000D-02 (torsional) ETORSD= 0.000000E+00 WEIGHT= 0.000000D+00 (double torsional) EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) ECORR4= -4.755807E+01 WEIGHT= 1.500000D+00 (multi-body) ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) EELLO= 0.000000E+00 WEIGHT= 0.000000D+00 (electrostatic-local) ETURN3= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 3rd order) ETURN4= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 4th order) ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) EDIHC= 0.000000E+00 (dihedral angle constraints) ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) ETOT= -1.562322E+02 (total) Geometry of the virtual chain. Res Theta Phi Dsc Alpha Omega D 1 0.000 0.000 0.000 0.000 0.000 GLN 2 0.000 0.000 2.240 140.409 -97.721 GLN 3 93.166 0.000 2.240 138.649 45.228 ASN 4 93.570 161.882 1.684 106.417 -78.550 ALA 5 91.434 53.437 0.743 131.176 -77.641 PHE 6 91.792 47.805 2.299 149.911 -135.334 TYR 7 96.192 44.997 2.484 50.961 -74.497 GLU 8 93.596 43.645 2.254 160.907 124.359 ILE 9 91.669 37.941 1.776 139.243 -95.204 LEU 10 92.322 48.295 1.939 146.380 -148.261 HIS 11 90.453 42.886 2.113 75.474 -111.689 LEU 12 89.254 45.073 1.939 136.990 -93.165 PRO 13 91.134 51.309 1.345 104.168 -137.441 ASN 14 89.598 141.318 1.684 98.354 -86.001 LEU 15 92.086 84.829 1.939 130.342 -91.532 ASN 16 92.605 105.571 1.684 135.633 -141.883 GLU 17 96.313 -61.835 2.254 137.759 119.534 GLU 18 90.928 -123.100 2.254 134.724 -85.562 GLN 19 91.972 49.696 2.240 132.930 -37.889 ARG 20 91.204 47.164 3.020 128.341 -19.934 ASN 21 90.999 45.204 1.684 153.220 -27.685 GLY 22 89.324 47.554 0.000 0.000 0.000 PHE 23 89.947 48.185 2.299 116.295 -77.049 ILE 24 89.191 47.428 1.776 135.583 -80.079 GLN 25 89.870 49.185 2.240 123.957 -122.661 SER 26 89.117 45.232 1.150 109.659 -80.511 LEU 27 88.870 46.503 1.939 135.744 -98.164 LYS 28 89.782 49.995 2.541 131.809 -132.542 ASP 29 91.555 49.200 1.709 103.356 -82.710 ASP 30 94.598 47.236 1.709 150.896 -17.081 PRO 31 110.293 -100.687 1.345 109.698 -102.680 SER 32 134.769 -176.553 1.150 115.139 -77.378 GLN 33 96.735 -164.243 2.240 103.110 -6.703 SER 34 93.546 43.391 1.150 129.307 -4.924 ALA 35 91.734 44.405 0.743 129.665 -76.985 ASN 36 89.995 46.547 1.684 103.699 -85.154 LEU 37 89.493 47.599 1.939 121.040 -25.543 LEU 38 89.991 45.575 1.939 134.228 -64.101 ALA 39 91.187 45.070 0.743 128.688 -76.990 GLU 40 91.716 46.130 2.254 109.886 -90.342 ALA 41 93.739 39.661 0.743 129.905 -77.575 LYS 42 90.432 100.585 2.541 143.520 -135.696 LYS 43 93.003 -64.226 2.541 124.006 -7.055 LEU 44 91.650 -53.865 1.939 145.288 -37.707 ASN 45 94.657 -45.851 1.684 144.198 -169.327 ASP 46 97.851 112.065 1.709 140.828 -20.455 ALA 47 100.354 28.384 0.743 129.446 -76.267 D 48 92.433 37.488 0.000 0.000 0.000 RMS deviation from the reference structure: 3.477 % of native contacts: 60.000 % of nonnative contacts: 58.000 contact order: 0.230 SUMSL return code: 4 # of energy evaluations: 84 # of energy evaluations/sec: 181.183 Processor 0 is finishing work. Total time 0.501970000000000 sec