-------------------------------------------------------------------------------- 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 SCCOR parameter file : ../../../../../PARAM/rotcorr_AM1.parm Bond & inertia constant file : ../../../../../PARAM/bond.parm Bending parameter file : ../../../../../PARAM/thetaml.5parm Rotamer parameter file : ../../../../../PARAM/scgauss.parm Threading database : ../../../../../PARAM/patterns.cart -------------------------------------------------------------------------------- ******************************************************************************** United-residue force field calculation - parallel job. ******************************************************************************** ### LAST MODIFIED 11/03/09 1:19PM by czarek ++++ Compile info ++++ Version CSA and DFA only Potential is LJ , 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= -3059742 ran_num 0.273754117333397 RMSDBC = 3.0 RMSDBC1 = 0.5 RMSDBC1MAX = 1.5 DRMS = 0.1 RMSDBCM = 3.0 Time limit (min): 960.0 RESCALE_MODE 1 Library routine used to diagonalize matrices. ******************************************************************************** Options in energy minimization: ******************************************************************************** MaxMin: 2000 MaxFun: 5000MinMin: 2000 MinFun: 2000 TolF: 1.00000E-02 RTolF: 1.00000E-04 Energy-term weights (unscaled): WSCC= 1.000000 (SC-SC) WSCP= 1.000000 (SC-p) WELEC= 1.500000 (p-p electr) WVDWPP= 1.500000 (p-p VDW) WBOND= 1.000000 (stretching) WANG= 0.103840 (bending) WSCLOC= 0.103840 (SC local) WTOR= 0.086170 (torsional) WTORD= 0.000000 (double torsional) WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) WEL_LOC= 0.000000 (multi-body 3-rd order) WCORR4= 1.500000 (multi-body 4th order) WCORR5= 0.000000 (multi-body 5th order) WCORR6= 0.000000 (multi-body 6th order) WSCCOR= 1.000000 (back-scloc correlation) WTURN3= 0.000000 (turns, 3rd order) WTURN4= 0.000000 (turns, 4th order) WTURN6= 0.000000 (turns, 6th order) WDFA_D= 0.000000 (DFA, distance) WDFA_T= 0.000000 (DFA, torsional) WDFA_N= 0.000000 (DFA, number of neighbor) WDFA_B= 0.000000 (DFA, beta formation) 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= 1.000000 (SC-SC) WSCP= 1.000000 (SC-p) WELEC= 2.571429 (p-p electr) WVDWPP= 1.500000 (p-p VDW) WBOND= 1.000000 (stretching) WANG= 0.103840 (bending) WSCLOC= 0.103840 (SC local) WTOR= 0.147720 (torsional) WTORD= 0.000000 (double torsional) WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) WEL_LOC= 0.000000 (multi-body 3-rd order) WCORR4= 1.616968 (multi-body 4th order) WCORR5= 0.000000 (multi-body 5th order) WCORR6= 0.000000 (multi-body 6th order) WSCCOR= 1.714286 (back-scloc correlatkion) WTURN3= 0.000000 (turns, 3rd order) WTURN4= 0.000000 (turns, 4th order) WTURN6= 0.000000 (turns, 6th order) WDFA_D= 0.000000 (DFA, distance) WDFA_T= 0.000000 (DFA, torsional) WDFA_N= 0.000000 (DFA, number of neighbor) WDFA_B= 0.000000 (DFA, beta formation) Reference temperature for weights calculation: 300.000000000000 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 ITEL 1 21 0 2 13 1 3 13 1 4 14 1 5 9 1 6 3 1 7 8 1 8 15 1 9 4 1 10 5 1 11 17 1 12 5 1 13 20 2 14 14 1 15 5 1 16 14 1 17 15 1 18 15 1 19 13 1 20 18 1 21 14 1 22 10 1 23 3 1 24 4 1 25 13 1 26 12 1 27 5 1 28 19 1 29 16 1 30 16 1 31 20 2 32 12 1 33 13 1 34 12 1 35 9 1 36 14 1 37 5 1 38 5 1 39 9 1 40 15 1 41 9 1 42 19 1 43 19 1 44 5 1 45 14 1 46 16 1 47 9 1 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 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 2.240 125.231 -56.771 GLN 3 3.800 92.422 0.000 2.240 164.979 -160.455 ASN 4 3.800 94.654 102.663 1.684 107.681 -80.278 ALA 5 3.800 95.394 51.388 0.743 127.497 -73.910 PHE 6 3.800 92.468 38.789 2.299 124.280 -26.855 TYR 7 3.800 91.990 45.538 2.484 151.427 6.754 GLU 8 3.800 90.142 45.167 2.254 115.358 -61.732 ILE 9 3.800 88.963 46.966 1.776 133.666 -101.682 LEU 10 3.800 89.861 49.456 1.939 138.585 140.128 HIS 11 3.800 89.504 43.668 2.113 77.934 -100.285 LEU 12 3.800 85.177 57.088 1.939 123.131 -73.525 PRO 13 3.800 90.529 63.162 1.345 104.010 -119.457 ASN 14 3.800 90.662 149.401 1.684 98.795 -83.730 LEU 15 3.800 94.694 77.978 1.939 139.791 -40.442 ASN 16 3.800 93.996 90.459 1.684 152.520 -41.910 GLU 17 3.800 98.265 -57.812 2.254 124.364 118.806 GLU 18 3.800 92.330 -145.431 2.254 139.188 -83.184 GLN 19 3.800 91.230 56.267 2.240 120.042 -64.764 ARG 20 3.800 91.899 46.999 3.020 176.515 -160.347 ASN 21 3.800 93.766 39.835 1.684 142.631 -151.412 GLY 22 3.800 93.274 49.797 0.000 0.000 0.000 PHE 23 3.800 95.600 40.322 2.299 108.184 -87.589 ILE 24 3.800 94.753 36.892 1.776 166.279 169.892 GLN 25 3.800 90.829 43.222 2.240 101.254 -148.477 SER 26 3.800 87.701 53.948 1.150 104.111 -73.573 LEU 27 3.800 86.635 53.141 1.939 112.394 -13.366 LYS 28 3.800 90.453 52.544 2.541 143.243 -110.289 ASP 29 3.800 90.879 49.231 1.709 142.251 -129.944 ASP 30 3.800 92.500 45.147 1.709 110.789 -86.556 PRO 31 3.800 100.221 39.526 1.345 100.904 -129.033 SER 32 3.800 92.959 170.411 1.150 113.336 -78.525 GLN 33 3.800 93.251 62.808 2.240 91.410 -27.146 SER 34 3.800 92.622 52.160 1.150 113.337 -72.440 ALA 35 3.800 94.520 122.246 0.743 129.021 -76.111 ASN 36 3.800 93.727 54.700 1.684 111.754 -82.144 LEU 37 3.800 94.349 44.368 1.939 152.707 -19.960 LEU 38 3.800 92.040 36.912 1.939 158.815 -159.617 ALA 39 3.800 88.121 51.756 0.743 128.137 -76.579 GLU 40 3.800 89.570 51.316 2.254 122.143 -39.455 ALA 41 3.800 89.934 41.701 0.743 130.413 -77.100 LYS 42 3.800 89.729 47.796 2.541 141.127 -141.273 LYS 43 3.800 90.353 49.131 2.541 127.689 -40.557 LEU 44 3.800 89.474 45.910 1.939 139.347 -92.346 ASN 45 3.800 89.339 45.653 1.684 121.886 -134.151 ASP 46 3.800 87.863 63.931 1.709 101.980 -80.736 ALA 47 3.800 92.081 49.298 0.743 128.593 -76.946 D 48 3.800 92.568 98.934 0.000 0.000 0.000 ******************************************************************************** Processor 0: end reading molecular data. ******************************************************************************** Energy evaluation or minimization calculation. Conformations will be energy-minimized. ******************************************************************************** Time for energy evaluation 0.000000000000000E+000 Virtual-chain energies: EVDW= -1.157927E+02 WEIGHT= 1.000000D+00 (SC-SC) EVDW2= 1.766157E+02 WEIGHT= 1.000000D+00 (SC-p) EES= -6.503150E+01 WEIGHT= 2.571429D+00 (p-p) EVDWPP= -2.542818E+01 WEIGHT= 1.500000D+00 (p-p VDW) ESTR= 1.140767E-26 WEIGHT= 1.000000D+00 (stretching) EBE= -1.027936E+02 WEIGHT= 1.038400D-01 (bending) ESC= 7.971537E+01 WEIGHT= 1.038400D-01 (SC local) ETORS= 4.774222E+01 WEIGHT= 1.477200D-01 (torsional) ETORSD= 0.000000E+00 WEIGHT= 0.000000D+00 (double torsional) EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) ECORR4= -4.781431E+01 WEIGHT= 1.616968D+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) ESCCOR= 6.411128E+00 WEIGHT= 1.714286D+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) EDFAD= 6.953316-310 (DFA distance energy) EDFAT= 3.159222-317 (DFA torsion energy) EDFAN= 6.422853-323 (DFA NCa energy) EDFAB= 3.800000E+00 (DFA Beta energy) ETOT= -2.062109E+02 (total) nondefault values.... rdfcmx.... v(25) = 0.2000000D+01 afctol.... v(31) = 0.1000000D-01 rfctol.... v(32) = 0.1000000D-03 xftol..... v(34) = 0.1387779D-16 lmax0..... v(35) = 0.1000000D+00 i initial x(i) d(i) 1 0.179180D+01 0.100D+00 2 0.896895D+00 0.100D+00 3 0.676994D+00 0.100D+00 4 0.794790D+00 0.100D+00 5 0.788313D+00 0.100D+00 6 0.819710D+00 0.100D+00 7 0.863179D+00 0.100D+00 8 0.762156D+00 0.100D+00 9 0.996377D+00 0.100D+00 10 0.110239D+01 0.100D+00 11 0.260754D+01 0.100D+00 12 0.136098D+01 0.100D+00 13 0.157881D+01 0.100D+00 14 -0.100901D+01 0.100D+00 15 -0.253826D+01 0.100D+00 16 0.982053D+00 0.100D+00 17 0.820293D+00 0.100D+00 18 0.695252D+00 0.100D+00 19 0.869118D+00 0.100D+00 20 0.703750D+00 0.100D+00 21 0.643892D+00 0.100D+00 22 0.754361D+00 0.100D+00 23 0.941572D+00 0.100D+00 24 0.927485D+00 0.100D+00 25 0.917068D+00 0.100D+00 26 0.859238D+00 0.100D+00 27 0.787957D+00 0.100D+00 28 0.689854D+00 0.100D+00 29 0.297423D+01 0.100D+00 30 0.109620D+01 0.100D+00 31 0.910355D+00 0.100D+00 32 0.213359D+01 0.100D+00 33 0.954699D+00 0.100D+00 34 0.774371D+00 0.100D+00 35 0.644232D+00 0.100D+00 36 0.903316D+00 0.100D+00 37 0.895624D+00 0.100D+00 38 0.727827D+00 0.100D+00 39 0.834201D+00 0.100D+00 40 0.857496D+00 0.100D+00 41 0.801286D+00 0.100D+00 42 0.796797D+00 0.100D+00 43 0.111581D+01 0.100D+00 44 0.860407D+00 0.100D+00 45 0.172673D+01 0.100D+00 46 0.161308D+01 0.100D+00 47 0.165202D+01 0.100D+00 48 0.166494D+01 0.100D+00 49 0.161387D+01 0.100D+00 50 0.160553D+01 0.100D+00 51 0.157328D+01 0.100D+00 52 0.155270D+01 0.100D+00 53 0.156837D+01 0.100D+00 54 0.156214D+01 0.100D+00 55 0.148662D+01 0.100D+00 56 0.158003D+01 0.100D+00 57 0.158235D+01 0.100D+00 58 0.165272D+01 0.100D+00 59 0.164054D+01 0.100D+00 60 0.171504D+01 0.100D+00 61 0.161146D+01 0.100D+00 62 0.159226D+01 0.100D+00 63 0.160394D+01 0.100D+00 64 0.163653D+01 0.100D+00 65 0.162793D+01 0.100D+00 66 0.166853D+01 0.100D+00 67 0.165376D+01 0.100D+00 68 0.158526D+01 0.100D+00 69 0.153067D+01 0.100D+00 70 0.151207D+01 0.100D+00 71 0.157871D+01 0.100D+00 72 0.158613D+01 0.100D+00 73 0.161443D+01 0.100D+00 74 0.174919D+01 0.100D+00 75 0.162244D+01 0.100D+00 76 0.162754D+01 0.100D+00 77 0.161655D+01 0.100D+00 78 0.164968D+01 0.100D+00 79 0.163585D+01 0.100D+00 80 0.164669D+01 0.100D+00 81 0.160641D+01 0.100D+00 82 0.153799D+01 0.100D+00 83 0.156328D+01 0.100D+00 84 0.156964D+01 0.100D+00 85 0.156606D+01 0.100D+00 86 0.157696D+01 0.100D+00 87 0.156161D+01 0.100D+00 88 0.155926D+01 0.100D+00 89 0.153349D+01 0.100D+00 90 0.160711D+01 0.100D+00 91 0.161562D+01 0.100D+00 92 0.218569D+01 0.100D+00 93 0.287943D+01 0.100D+00 94 0.187938D+01 0.100D+00 95 0.222524D+01 0.100D+00 96 0.216910D+01 0.100D+00 97 0.264289D+01 0.100D+00 98 0.201338D+01 0.100D+00 99 0.233291D+01 0.100D+00 100 0.241877D+01 0.100D+00 101 0.136020D+01 0.100D+00 102 0.214904D+01 0.100D+00 103 0.181532D+01 0.100D+00 104 0.172430D+01 0.100D+00 105 0.243981D+01 0.100D+00 106 0.266197D+01 0.100D+00 107 0.217056D+01 0.100D+00 108 0.242928D+01 0.100D+00 109 0.209513D+01 0.100D+00 110 0.308077D+01 0.100D+00 111 0.248937D+01 0.100D+00 112 0.188817D+01 0.100D+00 113 0.290211D+01 0.100D+00 114 0.176722D+01 0.100D+00 115 0.181708D+01 0.100D+00 116 0.196164D+01 0.100D+00 117 0.250006D+01 0.100D+00 118 0.248275D+01 0.100D+00 119 0.193364D+01 0.100D+00 120 0.176111D+01 0.100D+00 121 0.197809D+01 0.100D+00 122 0.159541D+01 0.100D+00 123 0.197810D+01 0.100D+00 124 0.225185D+01 0.100D+00 125 0.195048D+01 0.100D+00 126 0.266524D+01 0.100D+00 127 0.277185D+01 0.100D+00 128 0.223640D+01 0.100D+00 129 0.213180D+01 0.100D+00 130 0.227614D+01 0.100D+00 131 0.246312D+01 0.100D+00 132 0.222859D+01 0.100D+00 133 0.243206D+01 0.100D+00 134 0.212731D+01 0.100D+00 135 0.177989D+01 0.100D+00 136 0.224436D+01 0.100D+00 137 -0.990843D+00 0.100D+00 138 -0.280048D+01 0.100D+00 139 -0.140112D+01 0.100D+00 140 -0.128998D+01 0.100D+00 141 -0.468708D+00 0.100D+00 142 0.117878D+00 0.100D+00 143 -0.107743D+01 0.100D+00 144 -0.177469D+01 0.100D+00 145 0.244569D+01 0.100D+00 146 -0.175030D+01 0.100D+00 147 -0.128326D+01 0.100D+00 148 -0.208491D+01 0.100D+00 149 -0.146136D+01 0.100D+00 150 -0.705844D+00 0.100D+00 151 -0.731473D+00 0.100D+00 152 0.207355D+01 0.100D+00 153 -0.145183D+01 0.100D+00 154 -0.113034D+01 0.100D+00 155 -0.279859D+01 0.100D+00 156 -0.264264D+01 0.100D+00 157 -0.152871D+01 0.100D+00 158 0.296517D+01 0.100D+00 159 -0.259141D+01 0.100D+00 160 -0.128409D+01 0.100D+00 161 -0.233284D+00 0.100D+00 162 -0.192491D+01 0.100D+00 163 -0.226795D+01 0.100D+00 164 -0.151068D+01 0.100D+00 165 -0.225205D+01 0.100D+00 166 -0.137052D+01 0.100D+00 167 -0.473782D+00 0.100D+00 168 -0.126431D+01 0.100D+00 169 -0.132839D+01 0.100D+00 170 -0.143368D+01 0.100D+00 171 -0.348373D+00 0.100D+00 172 -0.278583D+01 0.100D+00 173 -0.133655D+01 0.100D+00 174 -0.688616D+00 0.100D+00 175 -0.134566D+01 0.100D+00 176 -0.246568D+01 0.100D+00 177 -0.707862D+00 0.100D+00 178 -0.161175D+01 0.100D+00 179 -0.234137D+01 0.100D+00 180 -0.140911D+01 0.100D+00 181 -0.134297D+01 0.100D+00 it nf f reldf preldf reldx stppar d*step npreldf 0 1 -0.206D+03 2 5 -0.207D+03 0.32D-02 0.37D-02 0.3D-03 0.2D+01 0.5D-03 0.46D+04 4 9 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0.2D+01 0.4D-02 0.19D-01 634 922 -0.237D+03 0.37D-04 0.52D-04 0.1D-03 0.2D+01 0.3D-03 0.27D-01 636 924 -0.237D+03 0.21D-04 0.22D-04 0.1D-03 0.2D+01 0.3D-03 0.21D-01 638 926 -0.237D+03 0.39D-04 0.46D-04 0.7D-03 0.2D+01 0.1D-02 0.11D-01 640 928 -0.237D+03 0.83D-04 0.12D-03 0.3D-02 0.2D+01 0.5D-02 0.26D-01 642 933 -0.237D+03 0.50D-05 0.55D-05 0.2D-04 0.2D+01 0.4D-04 0.36D-01 644 935 -0.237D+03 0.82D-05 0.84D-05 0.8D-04 0.2D+01 0.2D-03 0.35D-01 646 937 -0.237D+03 0.19D-04 0.21D-04 0.3D-03 0.2D+01 0.6D-03 0.24D-01 648 939 -0.237D+03 0.38D-04 0.54D-04 0.1D-02 0.2D+01 0.2D-02 0.66D-02 650 943 -0.237D+03 0.33D-05 0.12D-04 0.3D-04 0.3D+02 0.5D-04 0.17D-01 652 945 -0.237D+03 0.60D-05 0.62D-05 0.5D-04 0.2D+01 0.1D-03 0.15D-01 654 947 -0.237D+03 0.11D-04 0.12D-04 0.2D-03 0.2D+01 0.4D-03 0.12D-01 656 950 -0.237D+03 0.47D-04 0.67D-04 0.2D-02 0.2D+01 0.3D-02 0.51D-02 658 952 -0.237D+03 0.40D-04 0.91D-04 0.1D-02 0.2D+01 0.3D-02 0.20D-01 660 954 -0.237D+03 0.65D-04 0.99D-04 0.2D-02 0.2D+01 0.3D-02 0.18D-01 662 956 -0.237D+03 0.96D-05 0.72D-04 0.2D-02 0.2D+01 0.3D-02 0.94D-02 664 958 -0.237D+03 0.56D-04 0.84D-04 0.1D-02 0.2D+01 0.3D-02 0.11D-01 666 964 -0.237D+03 0.72D-05 0.12D-04 0.2D-04 0.5D+01 0.3D-04 0.91D-02 668 967 -0.237D+03 0.65D-05 0.71D-05 0.6D-04 0.2D+01 0.1D-03 0.11D-01 670 969 -0.237D+03 0.10D-04 0.11D-04 0.2D-03 0.2D+01 0.5D-03 0.79D-02 672 971 -0.237D+03 0.26D-04 0.34D-04 0.2D-02 0.2D+01 0.2D-02 0.39D-02 674 977 -0.237D+03 0.19D-04 0.32D-04 0.3D-04 0.4D+01 0.5D-04 0.99D-02 676 979 -0.237D+03 0.49D-05 0.67D-05 0.2D-04 0.2D+01 0.5D-04 0.13D-01 678 981 -0.237D+03 0.41D-05 0.43D-05 0.6D-04 0.2D+01 0.1D-03 0.13D-01 680 985 -0.237D+03 0.28D-04 0.38D-04 0.9D-03 0.2D+01 0.2D-02 0.84D-02 682 987 -0.237D+03 0.19D-04 0.70D-04 0.2D-02 0.2D+01 0.3D-02 0.87D-02 684 989 -0.237D+03 0.21D-04 0.89D-04 0.2D-02 0.2D+01 0.3D-02 0.70D-02 686 991 -0.237D+03 0.25D-04 0.75D-04 0.1D-02 0.2D+01 0.3D-02 0.98D-02 688 997 -0.237D+03 0.22D-05 0.26D-05 0.1D-04 0.2D+01 0.3D-04 0.92D-02 690 999 -0.237D+03 0.35D-05 0.36D-05 0.6D-04 0.2D+01 0.1D-03 0.86D-02 692 1001 -0.237D+03 0.78D-05 0.87D-05 0.3D-03 0.2D+01 0.4D-03 0.53D-02 694 1003 -0.237D+03 0.14D-04 0.22D-04 0.9D-03 0.2D+01 0.2D-02 0.28D-02 696 1006 -0.238D+03 0.29D-04 0.50D-04 0.2D-03 0.2D+01 0.5D-03 0.15D-01 698 1011 -0.238D+03 0.58D-04 0.88D-04 0.2D-02 0.2D+01 0.4D-02 0.80D-02 700 1013 -0.238D+03 0.12D-04 0.81D-04 0.2D-02 0.2D+01 0.4D-02 0.81D-02 702 1015 -0.238D+03 0.44D-04 0.10D-03 0.3D-02 0.2D+01 0.4D-02 0.74D-02 704 1022 -0.238D+03 0.80D-05 0.13D-04 0.2D-04 0.4D+01 0.3D-04 0.72D-02 706 1024 -0.238D+03 0.11D-05 0.23D-05 0.2D-04 0.2D+01 0.3D-04 0.85D-02 708 1026 -0.238D+03 0.25D-05 0.26D-05 0.4D-04 0.2D+01 0.6D-04 0.80D-02 710 1028 -0.238D+03 0.50D-05 0.54D-05 0.1D-03 0.2D+01 0.3D-03 0.62D-02 712 1032 -0.238D+03 0.17D-04 0.26D-04 0.1D-02 0.2D+01 0.2D-02 0.40D-02 714 1034 -0.238D+03 0.15D-04 0.24D-04 0.2D-02 0.2D+01 0.2D-02 0.34D-02 716 1036 -0.238D+03 0.15D-04 0.20D-04 0.3D-02 0.2D+01 0.2D-02 0.43D-02 718 1042 -0.238D+03 0.39D-03 0.21D-03 0.5D-01 0.2D+01 0.3D-01 0.89D-02 720 1047 -0.238D+03 0.77D-05 0.34D-04 0.3D-04 0.2D+03 0.7D-04 0.17D+00 722 1049 -0.238D+03 0.71D-05 0.74D-05 0.2D-03 0.2D+01 0.1D-03 0.59D-01 724 1056 -0.238D+03 0.23D-03 0.33D-03 0.3D-01 0.2D+01 0.2D-01 0.58D-01 726 1062 -0.238D+03 0.75D-04 0.13D-03 0.5D-04 0.7D+01 0.9D-04 0.48D-01 728 1064 -0.238D+03 0.16D-04 0.19D-04 0.5D-04 0.3D+01 0.9D-04 0.65D-01 730 1066 -0.238D+03 0.21D-04 0.22D-04 0.3D-03 0.2D+01 0.4D-03 0.60D-01 732 1072 -0.238D+03 0.19D-03 0.51D-03 0.7D-02 0.2D+01 0.1D-01 0.56D-01 734 1074 -0.238D+03 0.73D-04 0.54D-03 0.6D-02 0.2D+01 0.1D-01 0.27D-01 736 1077 -0.238D+03 0.14D-03 0.26D-03 0.3D-02 0.2D+01 0.5D-02 0.36D-01 738 1079 -0.238D+03 0.65D-05 0.99D-04 0.3D-02 0.2D+01 0.5D-02 0.82D-02 740 1085 -0.238D+03 0.12D-04 0.12D-04 0.4D-04 0.2D+01 0.9D-04 0.67D-02 742 1087 -0.238D+03 0.90D-05 0.11D-04 0.2D-03 0.2D+01 0.4D-03 0.61D-02 744 1089 -0.238D+03 0.15D-04 0.20D-04 0.1D-02 0.2D+01 0.1D-02 0.25D-02 746 1091 -0.238D+03 0.64D-05 0.21D-04 0.2D-02 0.2D+01 0.3D-02 0.16D-02 748 1097 -0.238D+03 0.92D-06 0.95D-06 0.1D-04 0.2D+01 0.2D-04 0.31D-02 750 1099 -0.238D+03 0.15D-05 0.15D-05 0.5D-04 0.2D+01 0.6D-04 0.30D-02 752 1104 -0.238D+03 0.18D-04 0.23D-04 0.2D-02 0.2D+01 0.2D-02 0.25D-02 754 1110 -0.238D+03 0.14D-05 0.26D-05 0.7D-05 0.9D+01 0.1D-04 0.31D-02 756 1113 -0.238D+03 0.16D-05 0.17D-05 0.4D-04 0.2D+01 0.6D-04 0.37D-02 758 1115 -0.238D+03 0.28D-05 0.30D-05 0.2D-03 0.2D+01 0.2D-03 0.30D-02 760 1119 -0.238D+03 0.87D-05 0.17D-04 0.2D-02 0.2D+01 0.2D-02 0.15D-02 762 1121 -0.238D+03 0.70D-05 0.13D-04 0.1D-02 0.2D+01 0.2D-02 0.10D-02 764 1124 -0.238D+03 0.41D-05 0.25D-04 0.4D-03 0.2D+01 0.8D-03 0.17D-02 766 1126 -0.238D+03 0.45D-05 0.11D-04 0.9D-03 0.2D+01 0.2D-02 0.79D-03 768 1131 -0.238D+03 0.13D-05 0.26D-05 0.7D-05 0.3D+02 0.1D-04 0.18D-02 770 1133 -0.238D+03 0.74D-06 0.85D-06 0.2D-04 0.2D+01 0.3D-04 0.16D-02 772 1135 -0.238D+03 0.14D-05 0.14D-05 0.7D-04 0.2D+01 0.1D-03 0.16D-02 774 1140 -0.238D+03 0.57D-05 0.14D-04 0.1D-02 0.2D+01 0.2D-02 0.15D-02 776 1142 -0.238D+03 0.68D-05 0.17D-04 0.9D-03 0.2D+01 0.2D-02 0.82D-03 778 1144 -0.238D+03 0.33D-05 0.14D-04 0.1D-02 0.2D+01 0.2D-02 0.11D-02 780 1151 -0.238D+03 0.12D-05 0.12D-05 0.2D-04 0.2D+01 0.3D-04 0.13D-02 782 1153 -0.238D+03 0.14D-05 0.14D-05 0.8D-04 0.2D+01 0.1D-03 0.11D-02 784 1155 -0.238D+03 0.27D-05 0.32D-05 0.3D-03 0.2D+01 0.5D-03 0.50D-03 786 1157 -0.238D+03 0.29D-05 0.41D-05 0.4D-03 0.2D+01 0.1D-02 0.32D-03 788 1163 -0.238D+03 0.58D-06 0.11D-05 0.5D-05 0.8D+01 0.1D-04 0.11D-02 790 1165 -0.238D+03 0.42D-06 0.47D-06 0.1D-04 0.2D+01 0.2D-04 0.12D-02 792 1167 -0.238D+03 0.75D-06 0.78D-06 0.5D-04 0.2D+01 0.8D-04 0.11D-02 794 1171 -0.238D+03 0.56D-05 0.76D-05 0.1D-02 0.2D+01 0.1D-02 0.61D-03 796 1173 -0.238D+03 0.41D-05 0.75D-05 0.9D-03 0.2D+01 0.1D-02 0.55D-03 798 1175 -0.238D+03 0.22D-05 0.62D-05 0.6D-03 0.2D+01 0.1D-02 0.39D-03 800 1177 -0.238D+03 0.37D-05 0.82D-05 0.8D-03 0.2D+01 0.1D-02 0.56D-03 802 1179 -0.238D+03 0.20D-05 0.48D-05 0.6D-03 0.2D+01 0.1D-02 0.44D-03 804 1186 -0.238D+03 0.79D-06 0.80D-06 0.8D-05 0.2D+01 0.2D-04 0.41D-03 806 1188 -0.238D+03 0.84D-06 0.89D-06 0.3D-04 0.2D+01 0.8D-04 0.37D-03 808 1191 -0.238D+03 0.26D-05 0.32D-05 0.4D-03 0.2D+01 0.6D-03 0.22D-03 810 1193 -0.238D+03 0.23D-05 0.45D-05 0.6D-03 0.2D+01 0.1D-02 0.28D-03 812 1199 -0.238D+03 0.16D-06 0.16D-06 0.3D-05 0.2D+01 0.6D-05 0.46D-03 814 1201 -0.238D+03 0.24D-06 0.25D-06 0.1D-04 0.2D+01 0.2D-04 0.45D-03 816 1206 -0.238D+03 0.28D-05 0.36D-05 0.4D-03 0.2D+01 0.8D-03 0.37D-03 818 1212 -0.238D+03 0.21D-06 0.45D-06 0.3D-05 0.7D+01 0.7D-05 0.56D-03 820 1214 -0.238D+03 0.18D-06 0.19D-06 0.9D-05 0.2D+01 0.1D-04 0.64D-03 822 1216 -0.238D+03 0.34D-06 0.35D-06 0.4D-04 0.2D+01 0.5D-04 0.57D-03 824 1221 -0.238D+03 0.18D-05 0.40D-05 0.4D-03 0.2D+01 0.8D-03 0.45D-03 826 1223 -0.238D+03 0.25D-05 0.38D-05 0.6D-03 0.2D+01 0.8D-03 0.29D-03 828 1225 -0.238D+03 0.43D-06 0.62D-05 0.9D-03 0.2D+01 0.2D-02 0.31D-03 830 1231 -0.238D+03 0.24D-06 0.26D-06 0.9D-05 0.2D+01 0.2D-04 0.53D-03 832 1233 -0.238D+03 0.40D-06 0.42D-06 0.4D-04 0.2D+01 0.6D-04 0.48D-03 834 1238 -0.238D+03 0.25D-05 0.49D-05 0.7D-03 0.2D+01 0.1D-02 0.51D-03 836 1240 -0.238D+03 0.25D-05 0.44D-05 0.8D-03 0.2D+01 0.1D-02 0.29D-03 838 1242 -0.238D+03 0.97D-06 0.38D-05 0.6D-03 0.2D+01 0.1D-02 0.29D-03 840 1244 -0.238D+03 0.25D-05 0.41D-05 0.6D-03 0.2D+01 0.1D-02 0.32D-03 842 1250 -0.238D+03 0.22D-06 0.43D-06 0.3D-05 0.5D+01 0.6D-05 0.22D-03 844 1252 -0.238D+03 0.14D-06 0.15D-06 0.7D-05 0.2D+01 0.1D-04 0.26D-03 846 1254 -0.238D+03 0.24D-06 0.25D-06 0.3D-04 0.2D+01 0.5D-04 0.23D-03 848 1259 -0.238D+03 0.18D-05 0.62D-05 0.7D-03 0.2D+01 0.2D-02 0.26D-03 850 1265 -0.238D+03 0.16D-06 0.17D-06 0.3D-05 0.3D+01 0.6D-05 0.46D-03 852 1267 -0.238D+03 0.24D-06 0.25D-06 0.1D-04 0.2D+01 0.2D-04 0.46D-03 854 1273 -0.238D+03 0.39D-05 0.64D-05 0.9D-03 0.2D+01 0.2D-02 0.39D-03 856 1275 -0.238D+03 0.77D-06 0.69D-05 0.1D-02 0.2D+01 0.2D-02 0.30D-03 858 1277 -0.238D+03 0.33D-05 0.75D-05 0.1D-02 0.2D+01 0.2D-02 0.37D-03 860 1283 -0.238D+03 0.20D-05 0.39D-05 0.9D-05 0.3D+01 0.2D-04 0.29D-03 862 1285 -0.238D+03 0.24D-06 0.27D-06 0.3D-04 0.2D+01 0.4D-04 0.29D-03 864 1289 -0.238D+03 0.19D-05 0.27D-05 0.4D-03 0.2D+01 0.6D-03 0.18D-03 866 1291 -0.238D+03 0.17D-05 0.23D-05 0.3D-03 0.2D+01 0.6D-03 0.21D-03 868 1293 -0.238D+03 0.96D-06 0.16D-05 0.5D-03 0.2D+01 0.6D-03 0.14D-03 870 1295 -0.238D+03 0.11D-05 0.22D-05 0.4D-03 0.2D+01 0.6D-03 0.15D-03 872 1297 -0.238D+03 0.98D-06 0.16D-05 0.5D-03 0.2D+01 0.6D-03 0.10D-03 ***** relative function convergence ***** function -0.238139D+03 reldx 0.481D-03 func. evals 1297 grad. evals 873 preldf 0.165D-05 npreldf 0.998D-04 i final x(i) d(i) g(i) 1 0.219674D+01 0.100D+00 -0.265D-01 2 0.745800D+00 0.100D+00 -0.739D-02 3 0.851812D+00 0.100D+00 0.411D-01 4 0.712388D+00 0.100D+00 -0.286D-01 5 0.812851D+00 0.100D+00 0.485D-01 6 0.777024D+00 0.100D+00 0.142D-01 7 0.790818D+00 0.100D+00 0.125D-02 8 0.832152D+00 0.100D+00 0.415D-01 9 0.833819D+00 0.100D+00 0.570D-01 10 0.888543D+00 0.100D+00 -0.443D-01 11 0.221510D+01 0.100D+00 -0.241D-01 12 0.125903D+01 0.100D+00 -0.172D-01 13 0.166665D+01 0.100D+00 -0.193D+00 14 -0.112858D+01 0.100D+00 -0.134D+00 15 -0.228604D+01 0.100D+00 -0.758D-01 16 0.912555D+00 0.100D+00 -0.171D+00 17 0.767403D+00 0.100D+00 -0.522D-01 18 0.806857D+00 0.100D+00 0.215D-01 19 0.794129D+00 0.100D+00 -0.178D+00 20 0.800709D+00 0.100D+00 -0.138D+00 21 0.767105D+00 0.100D+00 -0.273D+00 22 0.842734D+00 0.100D+00 -0.678D-01 23 0.756787D+00 0.100D+00 0.525D-01 24 0.737012D+00 0.100D+00 -0.107D+00 25 0.845101D+00 0.100D+00 -0.207D+00 26 0.758342D+00 0.100D+00 -0.319D-02 27 0.736278D+00 0.100D+00 0.222D+00 28 0.671637D+00 0.100D+00 -0.234D+00 29 0.253054D+01 0.100D+00 -0.293D+00 30 0.862411D+00 0.100D+00 -0.849D-01 31 0.789953D+00 0.100D+00 0.355D-01 32 0.220249D+01 0.100D+00 -0.197D+00 33 0.788458D+00 0.100D+00 -0.170D+00 34 0.807943D+00 0.100D+00 0.110D+00 35 0.740313D+00 0.100D+00 0.880D-01 36 0.877518D+00 0.100D+00 -0.238D-01 37 0.798099D+00 0.100D+00 -0.270D-01 38 0.774787D+00 0.100D+00 0.654D-01 39 0.867631D+00 0.100D+00 -0.164D-01 40 0.756498D+00 0.100D+00 0.186D-02 41 0.754879D+00 0.100D+00 0.665D-01 42 0.774816D+00 0.100D+00 0.122D-02 43 0.873735D+00 0.100D+00 0.141D-01 44 0.802622D+00 0.100D+00 -0.293D-01 45 0.131835D+01 0.100D+00 -0.751D-03 46 0.162553D+01 0.100D+00 0.876D-02 47 0.160427D+01 0.100D+00 0.114D+00 48 0.152766D+01 0.100D+00 0.250D-01 49 0.153489D+01 0.100D+00 -0.651D-01 50 0.152976D+01 0.100D+00 -0.287D-01 51 0.152474D+01 0.100D+00 0.745D-01 52 0.151027D+01 0.100D+00 0.111D+00 53 0.149754D+01 0.100D+00 -0.720D-01 54 0.148119D+01 0.100D+00 0.712D-02 55 0.149682D+01 0.100D+00 0.433D-01 56 0.150270D+01 0.100D+00 -0.227D-01 57 0.160125D+01 0.100D+00 0.139D+00 58 0.157889D+01 0.100D+00 0.104D+00 59 0.163592D+01 0.100D+00 -0.500D-01 60 0.164908D+01 0.100D+00 -0.236D+00 61 0.150276D+01 0.100D+00 0.103D+00 62 0.152619D+01 0.100D+00 0.162D+00 63 0.151918D+01 0.100D+00 0.241D+00 64 0.151290D+01 0.100D+00 0.104D+00 65 0.150745D+01 0.100D+00 0.242D+00 66 0.150736D+01 0.100D+00 0.257D+00 67 0.151215D+01 0.100D+00 0.188D+00 68 0.150073D+01 0.100D+00 0.151D+00 69 0.153142D+01 0.100D+00 0.331D+00 70 0.150352D+01 0.100D+00 0.217D+00 71 0.152663D+01 0.100D+00 0.665D-01 72 0.154927D+01 0.100D+00 0.336D+00 73 0.156080D+01 0.100D+00 0.342D+00 74 0.167436D+01 0.100D+00 0.449D-01 75 0.156573D+01 0.100D+00 0.181D+00 76 0.158452D+01 0.100D+00 0.537D+00 77 0.161252D+01 0.100D+00 0.344D+00 78 0.156714D+01 0.100D+00 -0.987D-01 79 0.156912D+01 0.100D+00 0.132D+00 80 0.151917D+01 0.100D+00 0.500D-01 81 0.151947D+01 0.100D+00 -0.763D-01 82 0.147028D+01 0.100D+00 -0.918D-01 83 0.150459D+01 0.100D+00 -0.479D-01 84 0.148461D+01 0.100D+00 0.229D-01 85 0.150668D+01 0.100D+00 -0.117D+00 86 0.151662D+01 0.100D+00 -0.821D-02 87 0.152875D+01 0.100D+00 0.545D-01 88 0.150979D+01 0.100D+00 0.141D-01 89 0.149140D+01 0.100D+00 0.672D-01 90 0.158480D+01 0.100D+00 -0.231D-01 91 0.161571D+01 0.100D+00 0.206D-01 92 0.261468D+01 0.100D+00 0.160D-01 93 0.197680D+01 0.100D+00 -0.693D-02 94 0.185595D+01 0.100D+00 -0.427D-02 95 0.224303D+01 0.100D+00 -0.191D-01 96 0.231886D+01 0.100D+00 -0.185D-01 97 0.250699D+01 0.100D+00 0.271D-01 98 0.217237D+01 0.100D+00 0.502D-02 99 0.222086D+01 0.100D+00 0.221D-02 100 0.231355D+01 0.100D+00 -0.774D-02 101 0.129904D+01 0.100D+00 0.403D-02 102 0.249309D+01 0.100D+00 -0.192D-01 103 0.171894D+01 0.100D+00 -0.210D-01 104 0.170429D+01 0.100D+00 -0.956D-02 105 0.255006D+01 0.100D+00 -0.215D-01 106 0.250135D+01 0.100D+00 -0.201D-02 107 0.278443D+01 0.100D+00 -0.417D-01 108 0.233354D+01 0.100D+00 -0.149D-02 109 0.259854D+01 0.100D+00 0.155D-01 110 0.229705D+01 0.100D+00 0.232D-01 111 0.240697D+01 0.100D+00 -0.420D-02 112 0.204491D+01 0.100D+00 0.129D-01 113 0.243685D+01 0.100D+00 -0.175D-01 114 0.219891D+01 0.100D+00 0.166D-02 115 0.183754D+01 0.100D+00 0.477D-01 116 0.240859D+01 0.100D+00 -0.626D-03 117 0.241281D+01 0.100D+00 -0.153D-01 118 0.245847D+01 0.100D+00 -0.256D-02 119 0.195637D+01 0.100D+00 0.603D-02 120 0.185794D+01 0.100D+00 0.583D-02 121 0.197070D+01 0.100D+00 -0.740D-02 122 0.174042D+01 0.100D+00 0.188D-01 123 0.204062D+01 0.100D+00 0.339D-01 124 0.225125D+01 0.100D+00 0.206D-01 125 0.249922D+01 0.100D+00 -0.862D-02 126 0.267077D+01 0.100D+00 -0.703D-02 127 0.251667D+01 0.100D+00 -0.704D-01 128 0.222028D+01 0.100D+00 -0.311D-01 129 0.273935D+01 0.100D+00 -0.646D-02 130 0.223107D+01 0.100D+00 -0.144D-01 131 0.235264D+01 0.100D+00 -0.248D-02 132 0.223352D+01 0.100D+00 0.198D-02 133 0.255208D+01 0.100D+00 0.180D-01 134 0.222402D+01 0.100D+00 -0.428D-03 135 0.180655D+01 0.100D+00 0.299D-02 136 0.224752D+01 0.100D+00 -0.147D-01 137 -0.233830D+01 0.100D+00 -0.125D-01 138 0.141727D+00 0.100D+00 0.637D-02 139 -0.137801D+01 0.100D+00 0.146D-01 140 -0.131094D+01 0.100D+00 0.339D-01 141 -0.188922D+01 0.100D+00 0.115D-01 142 -0.882123D-01 0.100D+00 -0.363D-02 143 -0.117473D+01 0.100D+00 -0.102D-01 144 -0.202670D+01 0.100D+00 0.212D-01 145 -0.251017D+01 0.100D+00 -0.895D-02 146 -0.167729D+01 0.100D+00 0.123D-01 147 -0.128289D+01 0.100D+00 -0.648D-02 148 -0.217172D+01 0.100D+00 0.168D-01 149 -0.144927D+01 0.100D+00 -0.903D-02 150 -0.646552D+00 0.100D+00 0.386D-02 151 -0.233987D+01 0.100D+00 0.112D-01 152 0.298355D+01 0.100D+00 -0.281D-01 153 -0.146741D+01 0.100D+00 0.198D-03 154 -0.276188D-01 0.100D+00 -0.173D-02 155 -0.470816D+00 0.100D+00 0.421D-01 156 -0.225786D+01 0.100D+00 -0.201D-01 157 -0.121259D+01 0.100D+00 -0.215D-01 158 -0.138210D+01 0.100D+00 -0.231D-01 159 -0.230943D+01 0.100D+00 0.680D-02 160 -0.130321D+01 0.100D+00 0.115D-01 161 -0.691503D+00 0.100D+00 0.116D-01 162 -0.241343D+01 0.100D+00 -0.545D-02 163 -0.221398D+01 0.100D+00 0.154D-02 164 -0.153965D+01 0.100D+00 -0.511D-01 165 -0.244087D+01 0.100D+00 0.183D-01 166 -0.136327D+01 0.100D+00 -0.841D-02 167 -0.153575D-01 0.100D+00 0.393D-02 168 -0.128888D+01 0.100D+00 0.326D-01 169 -0.132525D+01 0.100D+00 0.305D-01 170 -0.299273D+01 0.100D+00 0.500D-02 171 -0.374224D-01 0.100D+00 0.520D-02 172 -0.253216D+01 0.100D+00 0.130D-01 173 -0.133115D+01 0.100D+00 -0.264D-01 174 -0.757410D+00 0.100D+00 -0.186D-03 175 -0.130708D+01 0.100D+00 0.239D-01 176 -0.239166D+01 0.100D+00 -0.166D-02 177 -0.557798D+00 0.100D+00 0.175D-02 178 -0.163481D+01 0.100D+00 -0.237D-02 179 -0.238583D+01 0.100D+00 0.125D-01 180 -0.141138D+01 0.100D+00 0.251D-02 181 -0.133886D+01 0.100D+00 0.358D-01 Virtual-chain energies: EVDW= -1.190952E+02 WEIGHT= 1.000000D+00 (SC-SC) EVDW2= 2.730019E+02 WEIGHT= 1.000000D+00 (SC-p) EES= -1.048077E+02 WEIGHT= 2.571429D+00 (p-p) EVDWPP= -7.701453E+00 WEIGHT= 1.500000D+00 (p-p VDW) ESTR= 1.140767E-26 WEIGHT= 1.000000D+00 (stretching) EBE= -7.176169E+01 WEIGHT= 1.038400D-01 (bending) ESC= 6.864486E+01 WEIGHT= 1.038400D-01 (SC local) ETORS= 4.758134E+01 WEIGHT= 1.477200D-01 (torsional) ETORSD= 0.000000E+00 WEIGHT= 0.000000D+00 (double torsional) EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) ECORR4= -7.881344E+01 WEIGHT= 1.616968D+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) ESCCOR= 6.493482E+00 WEIGHT= 1.714286D+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) EDFAD= 6.953316-310 (DFA distance energy) EDFAT= 1.976263-323 (DFA torsion energy) EDFAN= 8.487983-314 (DFA NCa energy) EDFAB= 6.953144-310 (DFA Beta energy) ETOT= -2.367530E+02 (total) Geometry of the virtual chain. Res d Theta Gamma Dsc Alpha Beta D 1 0.000 0.000 0.000 0.000 0.000 0.000 GLN 2 3.800 0.000 0.000 2.240 149.810 -133.975 GLN 3 3.800 93.136 0.000 2.240 113.262 8.120 ASN 4 3.800 91.918 125.864 1.684 106.338 -78.954 ALA 5 3.800 87.528 42.731 0.743 128.516 -75.111 PHE 6 3.800 87.943 48.805 2.299 132.861 -108.244 TYR 7 3.800 87.649 40.817 2.484 143.640 -5.054 GLU 8 3.800 87.361 46.573 2.254 124.468 -67.307 ILE 9 3.800 86.532 44.520 1.776 127.246 -116.121 LEU 10 3.800 85.803 45.311 1.939 132.557 -143.822 HIS 11 3.800 84.866 47.679 2.113 74.429 -96.101 LEU 12 3.800 85.762 47.774 1.939 142.844 -73.504 PRO 13 3.800 86.098 50.910 1.345 98.488 -124.431 ASN 14 3.800 91.745 126.916 1.684 97.649 -83.037 LEU 15 3.800 90.464 72.137 1.939 146.108 -37.045 ASN 16 3.800 93.731 95.492 1.684 143.317 -134.065 GLU 17 3.800 94.485 -64.663 2.254 159.536 170.945 GLU 18 3.800 86.102 -130.980 2.254 133.702 -84.077 GLN 19 3.800 87.444 52.286 2.240 148.885 -1.582 ARG 20 3.800 87.043 43.969 3.020 131.611 -26.976 ASN 21 3.800 86.683 46.229 1.684 137.909 -129.366 GLY 22 3.800 86.370 45.500 0.000 180.000 180.000 PHE 23 3.800 86.366 45.877 2.299 117.165 -69.476 ILE 24 3.800 86.640 43.952 1.776 139.621 -79.188 GLN 25 3.800 85.986 48.285 2.240 125.988 -132.320 SER 26 3.800 87.744 43.361 1.150 105.283 -74.668 LEU 27 3.800 86.145 42.228 1.939 138.002 -39.620 LYS 28 3.800 87.470 48.421 2.541 138.244 -138.279 ASP 29 3.800 88.767 43.450 1.709 140.860 -126.852 ASP 30 3.800 89.427 42.186 1.709 112.092 -88.216 PRO 31 3.800 95.933 35.654 1.345 106.452 -139.851 SER 32 3.800 89.710 144.989 1.150 112.913 -78.110 GLN 33 3.800 90.786 49.413 2.240 99.719 -0.880 SER 34 3.800 92.391 45.261 1.150 116.919 -73.847 ALA 35 3.800 89.791 126.193 0.743 128.987 -75.931 ASN 36 3.800 89.904 45.175 1.684 143.195 -171.471 LEU 37 3.800 87.042 46.292 1.939 153.024 -2.144 LEU 38 3.800 87.059 42.417 1.939 144.194 -145.082 ALA 39 3.800 84.241 50.278 0.743 127.213 -76.269 GLU 40 3.800 86.207 45.728 2.254 156.953 -43.396 ALA 41 3.800 85.062 44.392 0.743 127.831 -74.890 LYS 42 3.800 86.326 49.712 2.541 134.797 -137.032 LYS 43 3.800 86.896 43.344 2.541 127.971 -31.959 LEU 44 3.800 87.591 43.251 1.939 146.223 -93.667 ASN 45 3.800 86.505 44.394 1.684 127.427 -136.698 ASP 46 3.800 85.451 50.061 1.709 103.507 -80.866 ALA 47 3.800 90.803 45.987 0.743 128.774 -76.711 D 48 3.800 92.573 75.536 0.000 180.000 180.000 SUMSL return code: 4 # of energy evaluations: 1298 # of energy evaluations/sec: 0.000 CG processor 0 is finishing work. Total wall clock time 1.00390625000000 sec