-------------------------------------------------------------------------------- FILE ASSIGNMENT -------------------------------------------------------------------------------- Input file : protA.inp Output file : protA.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: -3059743. -3059743 MPI: node= 0 iseed(4)= 0 0 -46 -45086 ran_num 0.273769376355290 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 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 NZ_START= 2 NZ_END= 47 IZ_SC= 0 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 2.240 125.231 -56.771 GLN 3 92.422 0.000 2.240 164.979 -160.455 ASN 4 94.654 102.663 1.684 107.681 -80.278 ALA 5 95.394 51.388 0.743 127.497 -73.910 PHE 6 92.468 38.789 2.299 124.280 -26.855 TYR 7 91.990 45.538 2.484 151.426 6.754 GLU 8 90.142 45.167 2.254 115.358 -61.732 ILE 9 88.963 46.966 1.776 133.666 -101.682 LEU 10 89.861 49.456 1.939 138.585 140.128 HIS 11 89.504 43.668 2.113 77.934 -100.285 LEU 12 85.177 57.088 1.939 123.131 -73.525 PRO 13 90.529 63.162 1.345 104.010 -119.457 ASN 14 90.662 149.401 1.684 98.795 -83.729 LEU 15 94.694 77.978 1.939 139.791 -40.442 ASN 16 93.996 90.459 1.684 152.520 -41.910 GLU 17 98.265 -57.812 2.254 124.364 118.805 GLU 18 92.330 -145.431 2.254 139.187 -83.184 GLN 19 91.230 56.267 2.240 120.042 -64.764 ARG 20 91.899 46.999 3.020 176.515 -160.347 ASN 21 93.766 39.835 1.684 142.631 -151.412 GLY 22 93.274 49.797 0.000 0.000 0.000 PHE 23 95.600 40.322 2.299 108.184 -87.589 ILE 24 94.753 36.892 1.776 166.279 169.892 GLN 25 90.828 43.222 2.240 101.254 -148.477 SER 26 87.701 53.948 1.150 104.111 -73.573 LEU 27 86.635 53.141 1.939 112.394 -13.366 LYS 28 90.453 52.544 2.541 143.243 -110.289 ASP 29 90.879 49.231 1.709 142.251 -129.944 ASP 30 92.500 45.147 1.709 110.789 -86.556 PRO 31 100.221 39.526 1.345 100.904 -129.033 SER 32 92.959 170.411 1.150 113.336 -78.525 GLN 33 93.251 62.808 2.240 91.410 -27.146 SER 34 92.622 52.159 1.150 113.336 -72.440 ALA 35 94.520 122.246 0.743 129.021 -76.111 ASN 36 93.727 54.700 1.684 111.754 -82.144 LEU 37 94.349 44.368 1.939 152.707 -19.960 LEU 38 92.040 36.912 1.939 158.815 -159.616 ALA 39 88.121 51.756 0.743 128.136 -76.578 GLU 40 89.569 51.315 2.254 122.143 -39.455 ALA 41 89.934 41.701 0.743 130.413 -77.100 LYS 42 89.729 47.796 2.541 141.127 -141.273 LYS 43 90.353 49.131 2.541 127.689 -40.557 LEU 44 89.474 45.910 1.939 139.347 -92.346 ASN 45 89.339 45.653 1.684 121.886 -134.151 ASP 46 87.863 63.931 1.709 101.980 -80.736 ALA 47 92.081 49.298 0.743 128.593 -76.946 D 48 92.568 98.934 0.000 0.000 0.000 Energy evaluation or minimization calculation. Conformations will be energy-minimized. ******************************************************************************** Virtual-chain energies: EVDW= -1.157927E+02 WEIGHT= 1.000000D+00 (SC-SC) EVDW2= 1.766157E+02 WEIGHT= 1.000000D+00 (SC-p) EES= -9.045967E+01 WEIGHT= 1.500000D+00 (p-p) EBE= -1.027936E+02 WEIGHT= 1.038400D-01 (bending) ESC= 7.971537E+01 WEIGHT= 1.038400D-01 (SC local) ETORS= 4.774222E+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= -4.781431E+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= -1.448705E+02 (total) PP contact map: 1 GLN 2 ASN 4 2 GLN 2 ALA 5 3 GLN 2 PHE 6 4 GLN 3 ALA 5 5 GLN 3 PHE 6 6 GLN 3 TYR 7 7 ASN 4 PHE 6 8 ASN 4 TYR 7 9 ASN 4 GLU 8 10 ALA 5 TYR 7 11 ALA 5 GLU 8 12 ALA 5 ILE 9 13 PHE 6 GLU 8 14 PHE 6 ILE 9 15 PHE 6 LEU 10 16 TYR 7 ILE 9 17 TYR 7 LEU 10 18 TYR 7 HIS 11 19 GLU 8 LEU 10 20 GLU 8 HIS 11 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 ASN 16 GLU 18 31 ASN 16 GLN 19 32 ASN 16 ARG 20 33 GLU 17 GLN 19 34 GLU 17 ARG 20 35 GLU 17 ASN 21 36 GLU 18 ARG 20 37 GLU 18 ASN 21 38 GLU 18 GLY 22 39 GLN 19 ASN 21 40 GLN 19 GLY 22 41 GLN 19 PHE 23 42 ARG 20 GLY 22 43 ARG 20 PHE 23 44 ARG 20 ILE 24 45 ASN 21 PHE 23 46 ASN 21 ILE 24 47 ASN 21 GLN 25 48 GLY 22 ILE 24 49 GLY 22 GLN 25 50 PHE 23 GLN 25 51 PHE 23 SER 26 52 ILE 24 SER 26 53 ILE 24 LEU 27 54 GLN 25 LEU 27 55 GLN 25 LYS 28 56 GLN 25 ASP 29 57 SER 26 LYS 28 58 SER 26 ASP 29 59 SER 26 ASP 30 60 LEU 27 ASP 29 61 LEU 27 ASP 30 62 LYS 28 ASP 30 63 ASP 29 PRO 31 64 ASP 30 SER 32 65 ASP 30 GLN 33 66 PRO 31 GLN 33 67 SER 32 SER 34 68 GLN 33 ALA 35 69 GLN 33 ASN 36 70 GLN 33 LEU 37 71 SER 34 ASN 36 72 SER 34 LEU 37 73 SER 34 LEU 38 74 ALA 35 LEU 37 75 ALA 35 LEU 38 76 ALA 35 ALA 39 77 ASN 36 LEU 38 78 ASN 36 ALA 39 79 ASN 36 GLU 40 80 LEU 37 ALA 39 81 LEU 37 GLU 40 82 LEU 37 ALA 41 83 LEU 38 GLU 40 84 LEU 38 ALA 41 85 LEU 38 LYS 42 86 ALA 39 ALA 41 87 ALA 39 LYS 42 88 ALA 39 LYS 43 89 GLU 40 LYS 42 90 GLU 40 LYS 43 91 GLU 40 LEU 44 92 ALA 41 LYS 43 93 ALA 41 LEU 44 94 ALA 41 ASN 45 95 LYS 42 LEU 44 96 LYS 42 ASN 45 97 LYS 43 ASN 45 98 LYS 43 ASP 46 99 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: -64.9618055120381 VDW energy between peptide-group centers: -24.8371766312840 Electrostatic contacts before pruning: 1 GLN 2 ASN 4 -0.75434 2 GLN 2 ALA 5 -0.41619 3 GLN 3 ALA 5 -1.05001 4 GLN 3 PHE 6 -0.62191 5 ASN 4 PHE 6 -1.07721 6 ASN 4 TYR 7 -0.59006 7 ALA 5 TYR 7 -1.20272 8 ALA 5 GLU 8 -0.66528 9 PHE 6 GLU 8 -1.32722 10 PHE 6 ILE 9 -0.62797 11 TYR 7 ILE 9 -1.27300 12 TYR 7 LEU 10 -0.69963 13 GLU 8 LEU 10 -1.40591 14 GLU 8 HIS 11 -0.57877 15 ILE 9 HIS 11 -1.27642 16 LEU 10 LEU 12 -1.04739 17 ASN 14 ASN 16 -0.60288 18 ASN 16 GLU 18 -0.88976 19 ASN 16 GLN 19 -0.37270 20 GLU 17 GLN 19 -1.10865 21 GLU 17 ARG 20 -0.63496 22 GLU 18 ARG 20 -1.13752 23 GLU 18 ASN 21 -0.50166 24 GLN 19 ASN 21 -0.88384 25 GLN 19 GLY 22 -0.45484 26 ARG 20 GLY 22 -0.97813 27 ARG 20 PHE 23 -0.61459 28 ASN 21 PHE 23 -0.97162 29 ASN 21 ILE 24 -0.62063 30 GLY 22 ILE 24 -1.07083 31 GLY 22 GLN 25 -0.49733 32 PHE 23 GLN 25 -1.16334 33 PHE 23 SER 26 -0.47582 34 ILE 24 SER 26 -1.42993 35 ILE 24 LEU 27 -0.52661 36 GLN 25 LEU 27 -1.28012 37 GLN 25 LYS 28 -0.49618 38 SER 26 LYS 28 -1.14474 39 SER 26 ASP 29 -0.55034 40 LEU 27 ASP 29 -1.13839 41 LEU 27 ASP 30 -0.54742 42 LYS 28 ASP 30 -0.83477 43 ASP 30 SER 32 -0.68660 44 PRO 31 GLN 33 -0.73398 45 GLN 33 ALA 35 -0.75816 46 GLN 33 ASN 36 -0.32831 47 SER 34 ASN 36 -0.94114 48 SER 34 LEU 37 -0.62853 49 ALA 35 LEU 37 -1.15856 50 ALA 35 LEU 38 -0.62005 51 ASN 36 LEU 38 -1.13809 52 ASN 36 ALA 39 -0.48835 53 LEU 37 ALA 39 -1.28397 54 LEU 37 GLU 40 -0.72137 55 LEU 38 GLU 40 -1.45364 56 LEU 38 ALA 41 -0.78048 57 ALA 39 ALA 41 -1.27167 58 ALA 39 LYS 42 -0.58135 59 GLU 40 LYS 42 -1.21240 60 GLU 40 LYS 43 -0.61754 61 ALA 41 LYS 43 -1.31396 62 ALA 41 LEU 44 -0.73876 63 LYS 42 LEU 44 -1.38340 64 LYS 42 ASN 45 -0.38838 65 LYS 43 ASN 45 -0.96647 66 LYS 43 ASP 46 -0.32962 67 LEU 44 ASP 46 -1.21303 Electrostatic contacts after pruning: 1 GLN 2 ASN 4 -0.75434 2 GLN 2 ALA 5 -0.41619 3 GLN 3 ALA 5 -1.05001 4 GLN 3 PHE 6 -0.62191 5 ASN 4 PHE 6 -1.07721 6 ASN 4 TYR 7 -0.59006 7 ALA 5 TYR 7 -1.20272 8 ALA 5 GLU 8 -0.66528 9 PHE 6 GLU 8 -1.32722 10 PHE 6 ILE 9 -0.62797 11 TYR 7 ILE 9 -1.27300 12 TYR 7 LEU 10 -0.69963 13 GLU 8 LEU 10 -1.40591 14 GLU 8 HIS 11 -0.57877 15 ILE 9 HIS 11 -1.27642 16 LEU 10 LEU 12 -1.04739 17 ASN 14 ASN 16 -0.60288 18 ASN 16 GLU 18 -0.88976 19 ASN 16 GLN 19 -0.37270 20 GLU 17 GLN 19 -1.10865 21 GLU 17 ARG 20 -0.63496 22 GLU 18 ARG 20 -1.13752 23 GLU 18 ASN 21 -0.50166 24 GLN 19 ASN 21 -0.88384 25 GLN 19 GLY 22 -0.45484 26 ARG 20 GLY 22 -0.97813 27 ARG 20 PHE 23 -0.61459 28 ASN 21 PHE 23 -0.97162 29 ASN 21 ILE 24 -0.62063 30 GLY 22 ILE 24 -1.07083 31 GLY 22 GLN 25 -0.49733 32 PHE 23 GLN 25 -1.16334 33 PHE 23 SER 26 -0.47582 34 ILE 24 SER 26 -1.42993 35 ILE 24 LEU 27 -0.52661 36 GLN 25 LEU 27 -1.28012 37 GLN 25 LYS 28 -0.49618 38 SER 26 LYS 28 -1.14474 39 SER 26 ASP 29 -0.55034 40 LEU 27 ASP 29 -1.13839 41 LEU 27 ASP 30 -0.54742 42 LYS 28 ASP 30 -0.83477 43 ASP 30 SER 32 -0.68660 44 PRO 31 GLN 33 -0.73398 45 GLN 33 ALA 35 -0.75816 46 GLN 33 ASN 36 -0.32831 47 SER 34 ASN 36 -0.94114 48 SER 34 LEU 37 -0.62853 49 ALA 35 LEU 37 -1.15856 50 ALA 35 LEU 38 -0.62005 51 ASN 36 LEU 38 -1.13809 52 ASN 36 ALA 39 -0.48835 53 LEU 37 ALA 39 -1.28397 54 LEU 37 GLU 40 -0.72137 55 LEU 38 GLU 40 -1.45364 56 LEU 38 ALA 41 -0.78048 57 ALA 39 ALA 41 -1.27167 58 ALA 39 LYS 42 -0.58135 59 GLU 40 LYS 42 -1.21240 60 GLU 40 LYS 43 -0.61754 61 ALA 41 LYS 43 -1.31396 62 ALA 41 LEU 44 -0.73876 63 LYS 42 LEU 44 -1.38340 64 LYS 42 ASN 45 -0.38838 65 LYS 43 ASN 45 -0.96647 66 LYS 43 ASP 46 -0.32962 67 LEU 44 ASP 46 -1.21303 Helix 1 1 12 Helix 2 16 30 Helix 3 33 46 UNRES seq: helix 2 13 helix 17 31 helix 34 47 #OVERLAPing residues 0 #OVERLAPing all corrected after 1 random generation PP contact map: 1 GLN 2 ASN 4 2 GLN 2 ALA 5 3 GLN 2 PHE 6 4 GLN 3 ALA 5 5 GLN 3 PHE 6 6 GLN 3 TYR 7 7 ASN 4 PHE 6 8 ASN 4 TYR 7 9 ASN 4 GLU 8 10 ALA 5 TYR 7 11 ALA 5 GLU 8 12 ALA 5 ILE 9 13 PHE 6 GLU 8 14 PHE 6 ILE 9 15 PHE 6 LEU 10 16 TYR 7 ILE 9 17 TYR 7 LEU 10 18 TYR 7 HIS 11 19 GLU 8 LEU 10 20 GLU 8 HIS 11 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 GLN 19 31 ASN 16 GLU 18 32 ASN 16 GLN 19 33 ASN 16 ARG 20 34 GLU 17 GLN 19 35 GLU 17 ARG 20 36 GLU 17 ASN 21 37 GLU 18 ARG 20 38 GLU 18 ASN 21 39 GLU 18 GLY 22 40 GLN 19 ASN 21 41 GLN 19 GLY 22 42 GLN 19 PHE 23 43 ARG 20 GLY 22 44 ARG 20 PHE 23 45 ARG 20 ILE 24 46 ASN 21 PHE 23 47 ASN 21 ILE 24 48 ASN 21 GLN 25 49 GLY 22 ILE 24 50 GLY 22 GLN 25 51 PHE 23 GLN 25 52 PHE 23 SER 26 53 ILE 24 SER 26 54 ILE 24 LEU 27 55 GLN 25 LEU 27 56 GLN 25 LYS 28 57 GLN 25 ASP 29 58 SER 26 LYS 28 59 SER 26 ASP 29 60 SER 26 ASP 30 61 LEU 27 ASP 29 62 LEU 27 ASP 30 63 LYS 28 ASP 30 64 ASP 29 PRO 31 65 ASP 30 SER 32 66 ASP 30 GLN 33 67 PRO 31 GLN 33 68 SER 32 SER 34 69 GLN 33 ALA 35 70 GLN 33 ASN 36 71 GLN 33 LEU 37 72 SER 34 ASN 36 73 SER 34 LEU 37 74 SER 34 LEU 38 75 ALA 35 LEU 37 76 ALA 35 LEU 38 77 ALA 35 ALA 39 78 ASN 36 LEU 38 79 ASN 36 ALA 39 80 ASN 36 GLU 40 81 LEU 37 ALA 39 82 LEU 37 GLU 40 83 LEU 37 ALA 41 84 LEU 38 GLU 40 85 LEU 38 ALA 41 86 LEU 38 LYS 42 87 ALA 39 ALA 41 88 ALA 39 LYS 42 89 ALA 39 LYS 43 90 GLU 40 LYS 42 91 GLU 40 LYS 43 92 GLU 40 LEU 44 93 ALA 41 LYS 43 94 ALA 41 LEU 44 95 ALA 41 ASN 45 96 LYS 42 LEU 44 97 LYS 42 ASN 45 98 LYS 43 ASN 45 99 LYS 43 ASP 46 100 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: -64.8656851290132 VDW energy between peptide-group centers: -24.8625713820566 Electrostatic contacts before pruning: 1 GLN 2 ASN 4 -0.75197 2 GLN 2 ALA 5 -0.41743 3 GLN 3 ALA 5 -1.04923 4 GLN 3 PHE 6 -0.62025 5 ASN 4 PHE 6 -1.07342 6 ASN 4 TYR 7 -0.58701 7 ALA 5 TYR 7 -1.19974 8 ALA 5 GLU 8 -0.66642 9 PHE 6 GLU 8 -1.32504 10 PHE 6 ILE 9 -0.63349 11 TYR 7 ILE 9 -1.27323 12 TYR 7 LEU 10 -0.70076 13 GLU 8 LEU 10 -1.40330 14 GLU 8 HIS 11 -0.57926 15 ILE 9 HIS 11 -1.27809 16 LEU 10 LEU 12 -1.03834 17 ASN 14 ASN 16 -0.60943 18 ASN 16 GLU 18 -0.89197 19 ASN 16 GLN 19 -0.37608 20 GLU 17 GLN 19 -1.10408 21 GLU 17 ARG 20 -0.63117 22 GLU 18 ARG 20 -1.13210 23 GLU 18 ASN 21 -0.50550 24 GLN 19 ASN 21 -0.88338 25 GLN 19 GLY 22 -0.45289 26 ARG 20 GLY 22 -0.96113 27 ARG 20 PHE 23 -0.60484 28 ASN 21 PHE 23 -0.96816 29 ASN 21 ILE 24 -0.62155 30 GLY 22 ILE 24 -1.07266 31 GLY 22 GLN 25 -0.49941 32 PHE 23 GLN 25 -1.16459 33 PHE 23 SER 26 -0.47545 34 ILE 24 SER 26 -1.42670 35 ILE 24 LEU 27 -0.52559 36 GLN 25 LEU 27 -1.27872 37 GLN 25 LYS 28 -0.49450 38 SER 26 LYS 28 -1.14240 39 SER 26 ASP 29 -0.54775 40 LEU 27 ASP 29 -1.13685 41 LEU 27 ASP 30 -0.54667 42 LYS 28 ASP 30 -0.83112 43 ASP 30 SER 32 -0.68148 44 PRO 31 GLN 33 -0.73493 45 GLN 33 ALA 35 -0.75133 46 GLN 33 ASN 36 -0.32503 47 SER 34 ASN 36 -0.94378 48 SER 34 LEU 37 -0.62901 49 ALA 35 LEU 37 -1.15720 50 ALA 35 LEU 38 -0.61756 51 ASN 36 LEU 38 -1.13496 52 ASN 36 ALA 39 -0.48777 53 LEU 37 ALA 39 -1.28374 54 LEU 37 GLU 40 -0.72289 55 LEU 38 GLU 40 -1.45459 56 LEU 38 ALA 41 -0.78055 57 ALA 39 ALA 41 -1.26937 58 ALA 39 LYS 42 -0.57896 59 GLU 40 LYS 42 -1.21073 60 GLU 40 LYS 43 -0.61672 61 ALA 41 LYS 43 -1.31347 62 ALA 41 LEU 44 -0.73709 63 LYS 42 LEU 44 -1.38097 64 LYS 42 ASN 45 -0.38538 65 LYS 43 ASN 45 -0.96403 66 LYS 43 ASP 46 -0.32907 67 LEU 44 ASP 46 -1.21945 Electrostatic contacts after pruning: 1 GLN 2 ASN 4 -0.75197 2 GLN 2 ALA 5 -0.41743 3 GLN 3 ALA 5 -1.04923 4 GLN 3 PHE 6 -0.62025 5 ASN 4 PHE 6 -1.07342 6 ASN 4 TYR 7 -0.58701 7 ALA 5 TYR 7 -1.19974 8 ALA 5 GLU 8 -0.66642 9 PHE 6 GLU 8 -1.32504 10 PHE 6 ILE 9 -0.63349 11 TYR 7 ILE 9 -1.27323 12 TYR 7 LEU 10 -0.70076 13 GLU 8 LEU 10 -1.40330 14 GLU 8 HIS 11 -0.57926 15 ILE 9 HIS 11 -1.27809 16 LEU 10 LEU 12 -1.03834 17 ASN 14 ASN 16 -0.60943 18 ASN 16 GLU 18 -0.89197 19 ASN 16 GLN 19 -0.37608 20 GLU 17 GLN 19 -1.10408 21 GLU 17 ARG 20 -0.63117 22 GLU 18 ARG 20 -1.13210 23 GLU 18 ASN 21 -0.50550 24 GLN 19 ASN 21 -0.88338 25 GLN 19 GLY 22 -0.45289 26 ARG 20 GLY 22 -0.96113 27 ARG 20 PHE 23 -0.60484 28 ASN 21 PHE 23 -0.96816 29 ASN 21 ILE 24 -0.62155 30 GLY 22 ILE 24 -1.07266 31 GLY 22 GLN 25 -0.49941 32 PHE 23 GLN 25 -1.16459 33 PHE 23 SER 26 -0.47545 34 ILE 24 SER 26 -1.42670 35 ILE 24 LEU 27 -0.52559 36 GLN 25 LEU 27 -1.27872 37 GLN 25 LYS 28 -0.49450 38 SER 26 LYS 28 -1.14240 39 SER 26 ASP 29 -0.54775 40 LEU 27 ASP 29 -1.13685 41 LEU 27 ASP 30 -0.54667 42 LYS 28 ASP 30 -0.83112 43 ASP 30 SER 32 -0.68148 44 PRO 31 GLN 33 -0.73493 45 GLN 33 ALA 35 -0.75133 46 GLN 33 ASN 36 -0.32503 47 SER 34 ASN 36 -0.94378 48 SER 34 LEU 37 -0.62901 49 ALA 35 LEU 37 -1.15720 50 ALA 35 LEU 38 -0.61756 51 ASN 36 LEU 38 -1.13496 52 ASN 36 ALA 39 -0.48777 53 LEU 37 ALA 39 -1.28374 54 LEU 37 GLU 40 -0.72289 55 LEU 38 GLU 40 -1.45459 56 LEU 38 ALA 41 -0.78055 57 ALA 39 ALA 41 -1.26937 58 ALA 39 LYS 42 -0.57896 59 GLU 40 LYS 42 -1.21073 60 GLU 40 LYS 43 -0.61672 61 ALA 41 LYS 43 -1.31347 62 ALA 41 LEU 44 -0.73709 63 LYS 42 LEU 44 -1.38097 64 LYS 42 ASN 45 -0.38538 65 LYS 43 ASN 45 -0.96403 66 LYS 43 ASP 46 -0.32907 67 LEU 44 ASP 46 -1.21945 Helix 1 1 12 Helix 2 16 30 Helix 3 33 46 UNRES seq: helix 2 13 helix 17 31 helix 34 47 Virtual-chain energies: EVDW= -1.158417E+02 WEIGHT= 1.000000D+00 (SC-SC) EVDW2= 1.763858E+02 WEIGHT= 1.000000D+00 (SC-p) EES= -9.038752E+01 WEIGHT= 1.500000D+00 (p-p) EBE= -1.027600E+02 WEIGHT= 1.038400D-01 (bending) ESC= 8.027690E+01 WEIGHT= 1.038400D-01 (SC local) ETORS= 4.779044E+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= -4.775090E+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= -1.448800E+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 2.240 125.446 -56.746 GLN 3 92.431 0.000 2.240 164.910 -164.540 ASN 4 94.823 102.783 1.684 107.602 -80.366 ALA 5 95.398 51.193 0.743 127.526 -73.856 PHE 6 92.510 38.718 2.299 124.552 -25.883 TYR 7 92.012 45.574 2.484 151.332 6.751 GLU 8 90.171 45.178 2.254 115.190 -62.041 ILE 9 89.065 46.770 1.776 133.717 -101.411 LEU 10 89.868 49.231 1.939 137.553 137.823 HIS 11 89.484 43.788 2.113 77.748 -100.252 LEU 12 85.258 56.931 1.939 123.146 -73.226 PRO 13 90.506 63.410 1.345 103.784 -118.766 ASN 14 90.727 149.520 1.684 98.815 -83.734 LEU 15 94.820 77.860 1.939 139.882 -40.385 ASN 16 94.018 91.134 1.684 152.384 -41.951 GLU 17 98.198 -57.388 2.254 124.350 118.797 GLU 18 92.363 -144.680 2.254 139.177 -83.169 GLN 19 91.321 55.929 2.240 120.354 -64.868 ARG 20 91.954 46.888 3.020 176.471 166.977 ASN 21 93.780 39.930 1.684 142.639 -151.086 GLY 22 93.559 49.204 0.000 0.000 0.000 PHE 23 95.676 40.426 2.299 108.421 -87.476 ILE 24 94.777 36.841 1.776 166.155 168.594 GLN 25 90.809 43.121 2.240 101.198 -148.726 SER 26 87.694 53.952 1.150 104.009 -73.516 LEU 27 86.691 53.143 1.939 112.493 -13.347 LYS 28 90.433 52.526 2.541 143.363 -110.018 ASP 29 90.905 49.314 1.709 142.396 -130.004 ASP 30 92.499 45.158 1.709 110.520 -86.595 PRO 31 100.366 39.404 1.345 100.942 -129.016 SER 32 92.986 170.339 1.150 113.463 -78.519 GLN 33 93.306 62.988 2.240 91.571 -27.744 SER 34 92.632 51.967 1.150 113.354 -72.543 ALA 35 94.624 122.303 0.743 129.111 -76.152 ASN 36 93.711 54.954 1.684 111.654 -82.071 LEU 37 94.291 44.391 1.939 152.832 -20.415 LEU 38 92.111 36.951 1.939 158.746 -159.670 ALA 39 88.117 51.746 0.743 128.147 -76.601 GLU 40 89.583 51.305 2.254 122.000 -39.687 ALA 41 89.936 41.633 0.743 130.407 -77.114 LYS 42 89.751 47.829 2.541 141.074 -141.488 LYS 43 90.340 49.175 2.541 127.706 -40.581 LEU 44 89.509 45.881 1.939 139.262 -92.831 ASN 45 89.320 45.701 1.684 122.054 -134.484 ASP 46 87.844 64.094 1.709 101.896 -80.552 ALA 47 91.998 49.266 0.743 128.516 -76.974 D 48 92.618 99.003 0.000 0.000 0.000 SUMSL return code: 4 # of energy evaluations: 654 # of energy evaluations/sec: 185.279 Processor 0 is finishing work. Total time 3.55270400000000 sec