-------------------------------------------------------------------------------- FILE ASSIGNMENT -------------------------------------------------------------------------------- Input file : small.inp Output file : small.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 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 -------------------------------------------------------------------------------- time after openunits 7.812500000000000E-003 ### LAST MODIFIED 6/23/05 7:29PM by czarek ++++ Compile info ++++ Version 2.2 build 2858 compiled Fri Feb 15 07:35:58 2013 compiled by czarek@piasek3 OS name: Linux OS release: 2.6.32-42-generic flags: FC = mpif90 UNRES_BIN = ${HOME}/UNRES/NEW/bin/unres_REMD_in... OPT = -O3 -w -pc64 -tpp6 -ip FFLAGS = -c ${OPT} FFLAGSE = -c -O3 -w -pc64 -tpp6 -ipo -ipo_obj -... CPPFLAGS = -DLINUX -DUNRES -DMP -DMPI -DPGI -DS... LIBS = -Lxdrf -lxdrf objectCSA = unres_CSA.o arcos.o cartprint.o cha... ++++ End of compile info ++++ ntortyp 3 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 Random seed: -1111333. -1111333 MPI: node= 0 iseed(4)= 0 0 -16 -62756 ran_num 0.000000000000000E+000 RMSDBC = 3.0 RMSDBC1 = 0.5 RMSDBC1MAX = 1.5 DRMS = 0.1 RMSDBCM = 3.0 Time limit (min): 60.0 RESCALE_MODE 1 Library routine used to diagonalize matrices. Energy-term weights (unscaled): WSCC= 1.000000 (SC-SC) WSCP= 0.000000 (SC-p) WELEC= 0.000000 (p-p electr) WVDWPP= 0.000000 (p-p VDW) WBOND= 0.000000 (stretching) WANG= 0.000000 (bending) WSCLOC= 0.000000 (SC local) WTOR= 0.000000 (torsional) WTORD= 0.000000 (double torsional) WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) WEL_LOC= 0.000000 (multi-body 3-rd order) WCORR4= 0.000000 (multi-body 4th order) WCORR5= 0.000000 (multi-body 5th order) WCORR6= 0.000000 (multi-body 6th order) WTURN3= 0.000000 (turns, 3rd order) WTURN4= 0.000000 (turns, 4th order) WTURN6= 0.000000 (turns, 6th order) 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= 0.000000 (SC-p) WELEC= 0.000000 (p-p electr) WVDWPP= 0.000000 (p-p VDW) WBOND= 0.000000 (stretching) WANG= 0.000000 (bending) WSCLOC= 0.000000 (SC local) WTOR= 0.000000 (torsional) WTORD= 0.000000 (double torsional) WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) WEL_LOC= 0.000000 (multi-body 3-rd order) WCORR4= 0.000000 (multi-body 4th order) WCORR5= 0.000000 (multi-body 5th order) WCORR6= 0.000000 (multi-body 6th order) WTURN3= 0.000000 (turns, 3rd order) WTURN4= 0.000000 (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 -6.90133843152500 HT -1.40133843152500 PDB data will be read from file ss.pdb 1 10 GLY 18.887 -10.163 -10.608 2 9 ALA 18.562 -9.885 -6.834 3 9 ALA 16.754 -11.361 -3.915 4 9 ALA 16.762 -9.897 -0.433 5 1 CYS 15.755 -12.524 2.082 6 9 ALA 15.104 -12.916 5.816 7 9 ALA 12.233 -15.298 5.159 8 9 ALA 12.615 -18.906 4.131 9 9 ALA 9.909 -21.356 3.181 10 9 ALA 10.743 -20.954 -0.478 11 9 ALA 12.566 -23.869 -1.971 12 9 ALA 15.810 -21.927 -1.726 13 9 ALA 18.582 -20.075 0.198 14 1 CYS 19.577 -16.394 -0.296 15 9 ALA 22.406 -14.224 1.116 16 9 ALA 22.651 -10.366 0.632 17 9 ALA 25.991 -8.590 0.178 18 10 GLY 26.757 -7.435 -3.316 Nres: 18 1 10 GLY 18.887 -10.163 -10.608 18.887 -10.163 -10.608 2 9 ALA 18.562 -9.885 -6.834 18.353 -9.134 -6.608 3 9 ALA 16.754 -11.361 -3.915 16.860 -12.098 -3.836 4 9 ALA 16.762 -9.897 -0.433 16.145 -9.572 -0.328 5 1 CYS 15.755 -12.524 2.082 16.051 -13.633 1.487 6 9 ALA 15.104 -12.916 5.816 14.965 -12.382 6.257 7 9 ALA 12.233 -15.298 5.159 11.752 -15.096 4.590 8 9 ALA 12.615 -18.906 4.131 12.996 -18.890 4.861 9 9 ALA 9.909 -21.356 3.181 9.333 -20.985 3.212 10 9 ALA 10.743 -20.954 -0.478 10.850 -20.324 -0.915 11 9 ALA 12.566 -23.869 -1.971 12.731 -24.062 -2.616 12 9 ALA 15.810 -21.927 -1.726 15.774 -21.687 -2.426 13 9 ALA 18.582 -20.075 0.198 19.150 -20.569 0.255 14 1 CYS 19.577 -16.394 -0.296 18.494 -15.682 -0.508 15 9 ALA 22.406 -14.224 1.116 23.137 -14.120 1.199 16 9 ALA 22.651 -10.366 0.632 22.481 -9.688 0.945 17 9 ALA 25.991 -8.590 0.178 26.589 -8.669 0.306 18 10 GLY 26.757 -7.435 -3.316 26.757 -7.435 -3.316 Internal coordinates calculated from crystal structure. Res dvb Theta Phi Dsc_id Dsc Alpha Omega ALA 2 3.798 0.000 0.000 0.743 0.812 126.829 -76.902 ALA 3 3.737 142.050 0.000 0.743 0.749 137.463 -84.306 ALA 4 3.777 124.464 -169.125 0.743 0.705 105.294 -78.108 CYS 5 3.774 110.120 -160.528 1.237 1.293 158.619 -104.565 ALA 6 3.811 140.379 -177.281 0.743 0.706 135.838 -82.329 ALA 7 3.788 91.388 142.499 0.743 0.772 126.337 -76.931 ALA 8 3.771 124.902 75.891 0.743 0.824 113.900 -118.360 ALA 9 3.772 128.130 -174.931 0.743 0.686 107.064 -87.141 ALA 10 3.774 90.943 102.826 0.743 0.774 157.826 -59.303 ALA 11 3.748 114.254 105.902 0.743 0.693 119.632 -54.909 ALA 12 3.789 89.544 -101.667 0.743 0.741 155.157 -110.619 ALA 13 3.849 153.580 60.970 0.743 0.755 140.632 -99.009 CYS 14 3.845 125.646 -120.233 1.237 1.313 150.049 -92.166 ALA 15 3.835 133.262 -173.688 0.743 0.743 134.737 -34.633 ALA 16 3.896 124.125 -171.229 0.743 0.766 131.592 -41.437 ALA 17 3.810 122.109 -144.160 0.743 0.617 138.711 -49.120 nsup= 18 nstart_sup= 1 Contact map: 1 CYS 14 ALA 3 2 CYS 14 CYS 5 ITEL 1 10 1 2 9 1 3 9 1 4 9 1 5 1 1 6 9 1 7 9 1 8 9 1 9 9 1 10 9 1 11 9 1 12 9 1 13 9 1 14 1 1 15 9 1 16 9 1 17 9 1 ns= 2 iss: 5 14 nss= 0 ihpb,jhpb: Boundaries in phi angle sampling: GLY 1 -180.0 180.0 ALA 2 -180.0 180.0 ALA 3 -180.0 180.0 ALA 4 -180.0 180.0 CYS 5 -180.0 180.0 ALA 6 -180.0 180.0 ALA 7 -180.0 180.0 ALA 8 -180.0 180.0 ALA 9 -180.0 180.0 ALA 10 -180.0 180.0 ALA 11 -180.0 180.0 ALA 12 -180.0 180.0 ALA 13 -180.0 180.0 CYS 14 -180.0 180.0 ALA 15 -180.0 180.0 ALA 16 -180.0 180.0 ALA 17 -180.0 180.0 GLY 18 -180.0 180.0 NZ_START= 1 NZ_END= 18 IZ_SC= 0 Geometry of the virtual chain. Res d Theta Phi Dsc Alpha Omega GLY 1 0.000 0.000 0.000 0.000 0.000 0.000 ALA 2 3.798 0.000 0.000 0.812 126.829 -76.902 ALA 3 3.737 142.050 0.000 0.749 137.463 -84.306 ALA 4 3.777 124.464 -169.125 0.705 105.294 -78.108 CYS 5 3.774 110.120 -160.528 1.293 158.619 -104.565 ALA 6 3.811 140.379 -177.281 0.706 135.838 -82.329 ALA 7 3.788 91.388 142.499 0.772 126.337 -76.931 ALA 8 3.771 124.902 75.891 0.824 113.900 -118.360 ALA 9 3.772 128.130 -174.931 0.686 107.064 -87.141 ALA 10 3.774 90.943 102.826 0.774 157.826 -59.303 ALA 11 3.748 114.254 105.902 0.693 119.632 -54.909 ALA 12 3.789 89.544 -101.667 0.741 155.157 -110.619 ALA 13 3.849 153.580 60.970 0.755 140.632 -99.009 CYS 14 3.845 125.646 -120.233 1.313 150.049 -92.166 ALA 15 3.835 133.262 -173.688 0.743 134.737 -34.633 ALA 16 3.896 124.125 -171.229 0.766 131.592 -41.437 ALA 17 3.810 122.109 -144.160 0.617 138.711 -49.120 GLY 18 3.759 115.636 105.386 0.000 0.000 0.000 The chain contains 2 disulfide-bridging cysteines. 5 14 Running with dynamic disulfide-bond formation Checking energy gradient calculation. ******************************************************************************** alpha-carbon coordinates centroid coordinates X Y Z X Y Z GLY( 1) 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ALA( 2) -0.32500 0.27800 3.77400 -0.53400 1.02900 4.00000 ALA( 3) -2.13300 -1.19800 6.69300 -2.02700 -1.93500 6.77200 ALA( 4) -2.12500 0.26600 10.17500 -2.74200 0.59100 10.28000 CYS( 5) -3.13200 -2.36100 12.69000 -2.83600 -3.47000 12.09500 ALA( 6) -3.78300 -2.75300 16.42400 -3.92200 -2.21900 16.86500 ALA( 7) -6.65400 -5.13500 15.76700 -7.13500 -4.93300 15.19800 ALA( 8) -6.27200 -8.74300 14.73900 -5.89100 -8.72700 15.46900 ALA( 9) -8.97800 -11.19300 13.78900 -9.55400 -10.82200 13.82000 ALA( 10) -8.14400 -10.79100 10.13000 -8.03700 -10.16100 9.69300 ALA( 11) -6.32100 -13.70600 8.63700 -6.15600 -13.89900 7.99200 ALA( 12) -3.07700 -11.76400 8.88200 -3.11300 -11.52400 8.18200 ALA( 13) -0.30500 -9.91200 10.80600 0.26300 -10.40600 10.86300 CYS( 14) 0.69000 -6.23100 10.31200 -0.39300 -5.51900 10.10000 ALA( 15) 3.51900 -4.06100 11.72400 4.25000 -3.95700 11.80700 ALA( 16) 3.76400 -0.20300 11.24000 3.59400 0.47500 11.55300 ALA( 17) 7.10400 1.57300 10.78600 7.70200 1.49400 10.91400 GLY( 18) 7.87000 2.72800 7.29200 7.87000 2.72800 7.29200 Geometry of the virtual chain. Res d Theta Phi Dsc Alpha Omega GLY 1 0.000 0.000 0.000 0.000 0.000 0.000 ALA 2 3.798 0.000 0.000 0.812 126.829 -76.902 ALA 3 3.737 142.050 0.000 0.749 137.463 -84.306 ALA 4 3.777 124.464 -169.125 0.705 105.294 -78.108 CYS 5 3.774 110.120 -160.528 1.293 158.619 -104.565 ALA 6 3.811 140.379 -177.281 0.706 135.838 -82.329 ALA 7 3.788 91.388 142.499 0.772 126.337 -76.931 ALA 8 3.771 124.902 75.891 0.824 113.900 -118.360 ALA 9 3.772 128.130 -174.931 0.686 107.064 -87.141 ALA 10 3.774 90.943 102.826 0.774 157.826 -59.303 ALA 11 3.748 114.254 105.902 0.693 119.632 -54.909 ALA 12 3.789 89.544 -101.667 0.741 155.157 -110.619 ALA 13 3.849 153.580 60.970 0.755 140.632 -99.009 CYS 14 3.845 125.646 -120.233 1.313 150.049 -92.166 ALA 15 3.835 133.262 -173.688 0.743 134.737 -34.633 ALA 16 3.896 124.125 -171.229 0.766 131.592 -41.437 ALA 17 3.810 122.109 -144.160 0.617 138.711 -49.120 GLY 18 3.759 115.636 105.386 0.000 180.000 180.000 SSBOND_E_FORM 0.00 300.0 5 14 -2.45807230412659 1.80470453017382 1.51703832903295 1.36361780614768 -1.07966110591645 -8.24037709937597 1.06195251683254 -1.58561465760872 -2.75723183460653 0.267851272530055 -1.710486609373014E-002 0.117000976879654 dyn_ssbond_ene -6.26042659661812 SSBOND_FORM 0.00 300.0 5 14 Virtual-chain energies: EVDW= -3.549037E+01 WEIGHT= 1.000000D+00 (SC-SC) EVDW2= 0.000000E+00 WEIGHT= 0.000000D+00 (SC-p) EES= 0.000000E+00 WEIGHT= 0.000000D+00 (p-p) EVDWPP= 0.000000E+00 WEIGHT= 0.000000D+00 (p-p VDW) ESTR= 1.857136E+01 WEIGHT= 0.000000D+00 (stretching) EBE= 0.000000E+00 WEIGHT= 0.000000D+00 (bending) ESC= 5.355337E+01 WEIGHT= 0.000000D+00 (SC local) ETORS= 0.000000E+00 WEIGHT= 0.000000D+00 (torsional) ETORSD= 0.000000E+00 WEIGHT= 0.000000D+00 (double torsional) EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) ECORR4= 0.000000E+00 WEIGHT= 0.000000D+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= -5.500000E+00 (disulfide-bridge intrinsic energy) UCONST= 0.000000E+00 (Constraint energy) ETOT= -3.549037E+01 (total) Geometry of the virtual chain. Res d Theta Phi Dsc Alpha Omega GLY 1 0.000 0.000 0.000 0.000 0.000 0.000 ALA 2 3.798 0.000 0.000 0.812 126.829 -76.902 ALA 3 3.737 142.050 0.000 0.749 137.463 -84.306 ALA 4 3.777 124.464 -169.125 0.705 105.294 -78.108 CYS 5 3.774 110.120 -160.528 1.293 158.619 -104.565 ALA 6 3.811 140.379 -177.281 0.706 135.838 -82.329 ALA 7 3.788 91.388 142.499 0.772 126.337 -76.931 ALA 8 3.771 124.902 75.891 0.824 113.900 -118.360 ALA 9 3.772 128.130 -174.931 0.686 107.064 -87.141 ALA 10 3.774 90.943 102.826 0.774 157.826 -59.303 ALA 11 3.748 114.254 105.902 0.693 119.632 -54.909 ALA 12 3.789 89.544 -101.667 0.741 155.157 -110.619 ALA 13 3.849 153.580 60.970 0.755 140.632 -99.009 CYS 14 3.845 125.646 -120.233 1.313 150.049 -92.166 ALA 15 3.835 133.262 -173.688 0.743 134.737 -34.633 ALA 16 3.896 124.125 -171.229 0.766 131.592 -41.437 ALA 17 3.810 122.109 -144.160 0.617 138.711 -49.120 GLY 18 3.759 115.636 105.386 0.000 180.000 180.000 Analytical (upper) and numerical (lower) gradient of theta 3 -0.17822 -0.19379 -0.00107 0.12874 0.16734 0.16436 -0.17822 -0.19379 -0.00107 0.12874 0.16734 0.16436 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 4 0.08953 0.19831 0.15573 -0.15572 -0.19724 0.08329 0.08953 0.19831 0.15573 -0.15572 -0.19724 0.08329 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 5 -0.07544 -0.23387 0.09850 0.02650 0.17696 0.19546 -0.07544 -0.23387 0.09850 0.02650 0.17697 0.19546 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 6 0.01442 0.18008 0.19387 -0.05566 -0.25387 -0.03636 0.01442 0.18008 0.19387 -0.05566 -0.25387 -0.03636 0.99997 1.00000 1.00000 1.00001 1.00000 1.00000 7 -0.19788 -0.16442 -0.05176 -0.04027 -0.02314 0.25988 -0.19788 -0.16442 -0.05176 -0.04027 -0.02314 0.25988 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 8 0.17220 -0.19216 -0.05581 -0.26381 -0.02632 -0.00565 0.17220 -0.19216 -0.05581 -0.26381 -0.02632 -0.00565 1.00000 1.00000 1.00000 1.00000 1.00000 1.00004 9 -0.26294 -0.01981 -0.02816 0.18343 -0.18730 -0.03947 -0.26294 -0.01981 -0.02816 0.18344 -0.18730 -0.03947 1.00000 1.00000 1.00001 1.00000 1.00000 1.00001 10 0.06172 0.03108 -0.25595 -0.19107 -0.17258 -0.06251 0.06172 0.03108 -0.25595 -0.19107 -0.17258 -0.06251 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 11 0.11496 -0.23871 -0.00002 0.00620 0.12465 -0.23580 0.11496 -0.23871 -0.00002 0.00620 0.12465 -0.23580 1.00000 1.00000 1.00040 0.99998 1.00000 1.00000 12 0.22947 0.13510 0.01641 0.13017 -0.20419 -0.10500 0.22947 0.13510 0.01641 0.13017 -0.20419 -0.10500 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 13 -0.02765 0.01312 0.26216 0.12335 0.04768 -0.22362 -0.02765 0.01312 0.26216 0.12335 0.04768 -0.22362 1.00000 0.99996 1.00000 1.00000 0.99999 1.00000 14 -0.05144 0.21642 -0.13420 0.18222 -0.02457 0.18394 -0.05144 0.21642 -0.13420 0.18222 -0.02457 0.18394 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 15 0.20013 -0.03223 0.16295 -0.08838 0.20395 -0.13637 0.20013 -0.03223 0.16295 -0.08838 0.20395 -0.13637 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 16 -0.11056 0.21194 -0.10420 0.21780 0.00320 0.13578 -0.11056 0.21194 -0.10420 0.21780 0.00320 0.13578 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 17 0.25552 -0.01825 -0.01610 -0.12490 0.23007 -0.01887 0.25552 -0.01825 -0.01610 -0.12490 0.23007 -0.01887 1.00000 1.00000 1.00001 1.00000 1.00000 1.00001 18 -0.05109 0.03074 -0.25561 0.23267 0.09832 0.08351 -0.05109 0.03074 -0.25561 0.23267 0.09832 0.08351 1.00000 0.99999 1.00000 1.00000 1.00000 1.00000 Analytical (upper) and numerical (lower) gradient of gamma 4 0.31299 -0.28811 0.04818 -0.10230 0.13119 0.00297 -0.25968 0.17432 -0.07270 0.31299 -0.28811 0.04818 -0.10230 0.13119 0.00297 -0.25968 0.17432 -0.07270 1.00000 1.00000 1.00000 1.00000 1.00000 0.99999 1.00000 1.00000 1.00000 5 -0.26245 0.17618 -0.07347 0.05398 -0.07309 0.03061 0.27052 -0.07436 0.03064 -0.26245 0.17618 -0.07347 0.05398 -0.07309 0.03061 0.27052 -0.07436 0.03064 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 6 0.27026 -0.07429 0.03061 0.21493 -0.04852 0.03538 -0.39597 0.09527 -0.05903 0.27026 -0.07429 0.03061 0.21493 -0.04852 0.03538 -0.39597 0.09527 -0.05903 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 7 -0.39984 0.09620 -0.05961 0.30097 -0.06847 0.04528 0.16749 -0.20402 0.00778 -0.39984 0.09620 -0.05961 0.30097 -0.06847 0.04528 0.16749 -0.20402 0.00778 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 8 0.16649 -0.20281 0.00774 -0.00529 0.05529 -0.17735 0.00216 -0.08839 0.31102 0.16649 -0.20281 0.00774 -0.00529 0.05529 -0.17735 0.00216 -0.08839 0.31102 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 9 0.00215 -0.08799 0.30963 -0.01815 -0.00793 0.02109 0.02738 0.09473 -0.32229 0.00215 -0.08799 0.30963 -0.01815 -0.00793 0.02109 0.02738 0.09473 -0.32229 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 10 0.02739 0.09475 -0.32237 -0.01977 -0.05521 0.19870 0.17399 -0.19907 0.01779 0.02739 0.09475 -0.32237 -0.01977 -0.05521 0.19870 0.17399 -0.19907 0.01779 1.00000 1.00000 1.00000 1.00001 1.00000 1.00000 1.00000 1.00000 1.00000 11 0.17410 -0.19919 0.01780 0.10140 0.05349 0.02899 -0.25559 -0.12308 -0.07178 0.17410 -0.19919 0.01780 0.10140 0.05349 0.02899 -0.25559 -0.12308 -0.07178 1.00000 1.00000 1.00000 1.00000 0.99999 1.00000 1.00000 1.00000 1.00000 12 -0.25382 -0.12223 -0.07128 0.10532 0.04977 0.03143 0.04062 -0.09832 0.24156 -0.25382 -0.12223 -0.07128 0.10532 0.04977 0.03143 0.04062 -0.09832 0.24156 1.00000 1.00000 1.00000 1.00000 1.00001 1.00000 1.00000 1.00000 1.00000 13 0.04105 -0.09938 0.24417 -0.26842 0.45460 -0.04922 0.29539 -0.50052 0.05621 0.04105 -0.09938 0.24417 -0.26842 0.45459 -0.04922 0.29539 -0.50052 0.05621 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99999 14 0.30009 -0.50848 0.05710 -0.14065 0.39737 -0.17986 -0.21281 0.08738 0.22249 0.30009 -0.50848 0.05710 -0.14065 0.39737 -0.17986 -0.21281 0.08738 0.22250 1.00000 1.00000 1.00001 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 15 -0.21258 0.08729 0.22226 -0.01889 0.01296 0.05849 0.20908 -0.09346 -0.27527 -0.21258 0.08729 0.22226 -0.01889 0.01296 0.05849 0.20908 -0.09346 -0.27527 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 16 0.20853 -0.09321 -0.27455 -0.05044 0.03954 0.04030 -0.16290 0.04300 0.26030 0.20853 -0.09321 -0.27455 -0.05044 0.03954 0.04030 -0.16290 0.04300 0.26030 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 17 -0.16550 0.04369 0.26445 0.10282 -0.00484 0.01348 -0.02198 -0.03710 -0.30685 -0.16550 0.04369 0.26445 0.10282 -0.00484 0.01348 -0.02198 -0.03710 -0.30685 1.00000 1.00000 1.00000 1.00000 1.00000 0.99998 1.00000 1.00000 1.00000 18 -0.02150 -0.03628 -0.30008 0.06711 -0.09073 0.13874 -0.12984 0.25877 0.05708 -0.02150 -0.03628 -0.30008 0.06710 -0.09073 0.13874 -0.12984 0.25877 0.05708 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 Analytical (upper) and numerical (lower) gradient of alpha 2 -0.30847 0.24341 -0.04449 0.27838 -0.28865 0.02647 1.18011 0.25429 0.24633 -0.30847 0.24341 -0.04449 0.27838 -0.28865 0.02647 1.18012 0.25429 0.24632 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99999 0.99998 3 0.23552 -0.14528 0.07242 -0.22091 0.16327 -0.06814 -1.23616 -0.22625 -0.45209 0.23552 -0.14529 0.07242 -0.22091 0.16327 -0.06814 -1.23616 -0.22625 -0.45210 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00001 1.00002 4 -0.22456 0.03549 -0.01441 0.21427 -0.07788 0.00444 0.68445 1.21216 0.27001 -0.22456 0.03549 -0.01441 0.21427 -0.07788 0.00444 0.68445 1.21215 0.27000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00001 0.99999 0.99999 5 0.36227 -0.11024 0.02990 -0.36756 0.05483 -0.05833 -0.75281 -0.16235 -0.07191 0.36227 -0.11024 0.02990 -0.36756 0.05483 -0.05833 -0.75281 -0.16235 -0.07192 1.00000 1.00000 1.00000 1.00000 0.99999 1.00000 1.00000 1.00002 1.00009 6 -0.13129 0.13286 -0.00894 0.12147 -0.14315 -0.01183 1.14083 -0.33694 0.76757 -0.13129 0.13286 -0.00894 0.12147 -0.14315 -0.01183 1.14083 -0.33694 0.76756 1.00000 1.00000 1.00000 1.00000 1.00000 1.00001 1.00000 1.00000 0.99999 7 0.01761 0.05427 -0.27372 0.03169 -0.07336 0.26925 -0.90003 0.32076 0.87471 0.01761 0.05427 -0.27372 0.03169 -0.07336 0.26925 -0.90004 0.32076 0.87472 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00001 0.99998 1.00001 8 0.04077 -0.07028 0.26180 0.06524 0.03048 -0.26442 0.99413 -0.47694 -0.50840 0.04077 -0.07028 0.26180 0.06524 0.03048 -0.26442 0.99412 -0.47694 -0.50840 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99999 1.00001 0.99999 9 -0.12242 0.14260 -0.01906 0.12865 -0.13744 0.01422 -0.64458 -1.06427 0.76013 -0.12242 0.14260 -0.01906 0.12865 -0.13744 0.01422 -0.64459 -1.06426 0.76012 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00001 0.99999 1.00000 10 0.21265 0.02734 0.05147 -0.18617 -0.12070 0.00835 -1.27474 0.20847 -0.01158 0.21265 0.02734 0.05147 -0.18617 -0.12070 0.00835 -1.27474 0.20846 -0.01159 1.00000 0.99998 1.00000 1.00000 1.00000 0.99999 1.00000 0.99996 1.00121 11 0.04230 0.09611 -0.13599 -0.01401 0.00203 0.16939 -0.62767 -1.27975 0.22237 0.04230 0.09611 -0.13599 -0.01401 0.00203 0.16939 -0.62767 -1.27976 0.22237 1.00000 1.00000 1.00000 1.00000 1.00001 1.00000 1.00000 1.00000 1.00001 12 -0.26857 0.46101 -0.09819 0.29087 -0.44766 0.01184 1.09796 -0.72359 -0.30455 -0.26856 0.46101 -0.09819 0.29087 -0.44766 0.01184 1.09795 -0.72360 -0.30456 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99999 1.00001 1.00002 13 0.19081 -0.09364 -0.18477 -0.17271 0.07485 0.20989 -0.15993 -0.03220 1.31455 0.19081 -0.09364 -0.18477 -0.17272 0.07485 0.20989 -0.15993 -0.03221 1.31455 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00002 1.00020 1.00000 14 -0.19507 0.08611 0.24877 0.19012 -0.08188 -0.25509 0.16897 0.03622 -0.74157 -0.19507 0.08611 0.24877 0.19012 -0.08188 -0.25509 0.16897 0.03621 -0.74157 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99990 1.00000 15 0.03761 0.06526 -0.17564 -0.17139 0.02027 0.07483 0.05250 -1.04481 0.84676 0.03761 0.06526 -0.17564 -0.17140 0.02027 0.07483 0.05250 -1.04481 0.84675 0.99999 1.00000 1.00000 1.00000 1.00000 1.00000 0.99998 1.00000 0.99999 16 0.10823 0.01417 0.16775 0.03409 -0.10773 -0.17063 -1.21049 -0.08064 -0.48278 0.10823 0.01417 0.16775 0.03409 -0.10773 -0.17063 -1.21050 -0.08064 -0.48278 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00001 1.00001 17 0.06525 -0.15331 -0.11968 -0.15922 0.13342 0.00920 -0.23848 0.60314 1.48639 0.06525 -0.15331 -0.11968 -0.15922 0.13342 0.00920 -0.23847 0.60312 1.48638 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99999 0.99998 1.00000 Analytical (upper) and numerical (lower) gradient of omega 2 -0.08700 0.21060 -0.02300 -0.00542 0.10924 0.05188 -0.19629 -0.48978 1.44601 -0.08700 0.21060 -0.02300 -0.00542 0.10924 0.05188 -0.19629 -0.48977 1.44601 1.00000 1.00000 1.00000 0.99996 1.00000 1.00000 1.00001 0.99999 1.00000 3 0.09884 -0.20647 -0.04318 0.01169 -0.17149 0.07208 -0.69351 0.09825 1.84710 0.09884 -0.20647 -0.04318 0.01169 -0.17149 0.07207 -0.69350 0.09825 1.84709 1.00000 1.00000 1.00000 1.00001 1.00000 1.00000 0.99998 1.00001 0.99999 4 -0.15717 0.07727 -0.03213 -0.13889 0.06283 0.01002 0.05810 -0.35055 1.42646 -0.15717 0.07727 -0.03213 -0.13889 0.06283 0.01002 0.05810 -0.35055 1.42646 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00001 1.00000 1.00000 5 -0.12395 -0.19705 -0.25546 0.30469 -0.40365 0.01074 0.03573 -0.99548 1.87321 -0.12395 -0.19705 -0.25546 0.30469 -0.40365 0.01074 0.03573 -0.99548 1.87321 1.00001 1.00000 1.00000 0.99999 1.00000 0.99999 0.99998 1.00000 1.00000 6 -0.03171 0.24550 0.02025 -0.12106 0.11063 0.12793 -1.13482 -1.23912 1.14274 -0.03171 0.24550 0.02025 -0.12106 0.11063 0.12793 -1.13484 -1.23910 1.14274 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00001 0.99999 1.00000 7 -0.06300 0.12252 -0.16888 -0.09519 0.01842 -0.10001 -0.57764 -1.50012 -0.04425 -0.06300 0.12252 -0.16888 -0.09519 0.01842 -0.10001 -0.57764 -1.50011 -0.04425 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00002 8 0.04447 -0.01964 0.08546 0.01861 -0.09588 0.19427 -0.45158 -1.22104 0.26245 0.04447 -0.01964 0.08546 0.01861 -0.09588 0.19427 -0.45158 -1.22103 0.26245 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99999 9 -0.13345 0.13710 0.02656 -0.14940 0.11097 -0.02186 -0.48044 -0.63731 -1.29972 -0.13345 0.13710 0.02656 -0.14940 0.11097 -0.02186 -0.48044 -0.63730 -1.29972 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00001 0.99999 1.00000 10 0.28352 0.44673 0.11370 -0.12360 0.06882 -0.28529 -0.28682 -1.91076 -2.82487 0.28352 0.44673 0.11370 -0.12360 0.06882 -0.28529 -0.28681 -1.91075 -2.82489 1.00000 1.00000 1.00000 0.99999 1.00000 1.00000 0.99997 0.99999 1.00001 11 -0.09200 0.06200 -0.23339 0.01081 -0.00036 -0.14029 1.44120 -0.61102 0.55151 -0.09200 0.06200 -0.23339 0.01081 -0.00036 -0.14029 1.44119 -0.61102 0.55152 1.00000 1.00000 1.00000 1.00000 0.99987 1.00000 0.99999 1.00000 1.00001 12 0.18159 -0.27359 -0.23575 -0.16155 0.53320 -0.28050 1.86208 2.50439 0.76288 0.18158 -0.27359 -0.23575 -0.16155 0.53320 -0.28050 1.86212 2.50434 0.76289 0.99999 1.00001 1.00000 1.00001 0.99999 1.00000 1.00002 0.99998 1.00001 13 0.09197 -0.15531 0.01700 0.24301 -0.06954 -0.02869 1.35231 1.57833 0.20318 0.09197 -0.15531 0.01700 0.24301 -0.06954 -0.02869 1.35230 1.57834 0.20319 1.00000 1.00000 0.99999 1.00000 1.00000 1.00000 0.99999 1.00001 1.00002 14 -0.24370 0.05931 -0.04893 -0.17215 0.21954 0.00751 0.79356 1.27951 0.24331 -0.24370 0.05931 -0.04893 -0.17215 0.21954 0.00751 0.79357 1.27950 0.24330 1.00000 1.00000 1.00001 1.00000 1.00000 1.00000 1.00001 1.00000 0.99999 15 0.22787 -0.11161 -0.28503 0.02031 0.01173 0.10377 -0.33116 1.16452 1.45742 0.22787 -0.11161 -0.28503 0.02031 0.01173 0.10377 -0.33115 1.16451 1.45743 1.00000 1.00000 1.00000 0.99999 1.00000 1.00000 0.99999 0.99999 1.00001 16 -0.05212 0.04404 0.32469 -0.03884 0.06392 -0.03571 0.52739 0.80476 -1.45677 -0.05212 0.04404 0.32469 -0.03884 0.06392 -0.03571 0.52739 0.80475 -1.45676 1.00000 1.00000 1.00000 1.00000 1.00000 0.99999 0.99999 0.99999 0.99999 17 0.17102 -0.31024 0.04453 0.08742 0.06773 0.04155 0.47833 2.25957 -0.84013 0.17102 -0.31024 0.04453 0.08742 0.06773 0.04155 0.47832 2.25959 -0.84014 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99998 1.00001 1.00001 Calling CHECK_ECARTINT. -2.45807230412659 1.80470453017382 1.51703832903295 1.36361780614768 -1.07966110591645 -8.24037709937597 1.06195249606990 -1.58561466349391 -2.75723185079093 0.267851251767413 -1.710487197891989E-002 0.117000960695253 dyn_ssbond_ene -6.26042659661812 Virtual-chain energies: EVDW= -3.549038E+01 WEIGHT= 1.000000D+00 (SC-SC) EVDW2= 0.000000E+00 WEIGHT= 0.000000D+00 (SC-p) EES= 0.000000E+00 WEIGHT= 0.000000D+00 (p-p) EVDWPP= 0.000000E+00 WEIGHT= 0.000000D+00 (p-p VDW) ESTR= 1.857123E+01 WEIGHT= 0.000000D+00 (stretching) EBE= 0.000000E+00 WEIGHT= 0.000000D+00 (bending) ESC= 5.355328E+01 WEIGHT= 0.000000D+00 (SC local) ETORS= 0.000000E+00 WEIGHT= 0.000000D+00 (torsional) ETORSD= 0.000000E+00 WEIGHT= 0.000000D+00 (double torsional) EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) ECORR4= 0.000000E+00 WEIGHT= 0.000000D+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= -5.500000E+00 (disulfide-bridge intrinsic energy) UCONST= 0.000000E+00 (Constraint energy) ETOT= -3.549038E+01 (total) 1 0.00000 0.00000 0.00000 2 0.00000 0.00000 0.00000 3 0.00000 0.00000 0.00000 4 0.00000 0.00000 0.00000 5 0.00000 0.00000 0.00000 6 0.00000 0.00000 0.00000 7 0.00000 0.00000 0.00000 8 0.00000 0.00000 0.00000 9 0.00000 0.00000 0.00000 10 0.00000 0.00000 0.00000 11 0.00000 0.00000 0.00000 12 0.00000 0.00000 0.00000 13 0.00000 0.00000 0.00000 14 0.00000 0.00000 0.00000 15 0.00000 0.00000 0.00000 16 0.00000 0.00000 0.00000 17 0.00000 0.00000 0.00000 18 0.00000 0.00000 0.00000 Gradient in virtual-bond and SC vectors -5.30343170372426 3.55140758468337 3.02387793548490 2.82132573903172 -2.00727955243596 -16.6814439487884 2.40286020264086 -3.13168545960014 -5.52375529893659 0.943363968245309 0.236692547879465 0.273101035993820 dyn_ssbond_ene -6.26042659661812 -8.14879110135831 5.29811064212159 4.53071753220354 4.27903367437682 -2.93489800932317 -25.1225108466377 3.74376792055971 -4.67775624941980 -8.29027874790271 1.61887670358087 0.490489983756797 0.429201112969347 dyn_ssbond_ene -6.26042659661811 -10.9941504989924 7.04481369955981 6.03755712892219 5.73674160972192 -3.86251646621038 -33.5635777444869 5.08467563847856 -6.22382703923945 -11.0568021968688 2.29438943891644 0.744287419634129 0.585301189944874 dyn_ssbond_ene -6.26042659661811 -13.8395098966264 8.79151675699802 7.54439672564082 7.19444954506702 -4.79013492309759 -42.0046446423361 6.42558335639740 -7.76989782905910 -13.8233256458350 2.96990217425201 0.998084855511461 0.741401266920400 dyn_ssbond_ene -6.26042659661812 -16.6848692942604 10.5382198144362 9.05123632235944 8.65215748041206 -5.71775337998484 -50.4457115401853 7.76649107431623 -9.31596861887877 -16.5898490948010 3.64541490958757 1.25188229138879 0.897501343895927 dyn_ssbond_ene -6.26042659661812 -19.5302286918944 12.2849228718744 10.5580759190781 10.1098654157571 -6.64537183687210 -58.8867784380344 9.10739879223504 -10.8620394086984 -19.3563725437670 4.32092764492314 1.50567972726613 1.05360142087145 dyn_ssbond_ene -6.26042659661812 -22.3755880895285 14.0316259293126 12.0649155157967 11.5675733511022 -7.57299029375931 -67.3278453358836 10.4483065101539 -12.4081101985181 -22.1228959927331 4.99644038025870 1.75947716314346 1.20970149784698 dyn_ssbond_ene -6.26042659661812 -25.2209474871625 15.7783289867509 13.5717551125153 13.0252812864473 -8.50060875064652 -75.7689122337328 11.7892142280727 -13.9541809883377 -24.8894194416992 5.67195311559427 2.01327459902079 1.36580157482251 dyn_ssbond_ene -6.26042659661812 -28.0663068847965 17.5250320441891 15.0785947092340 14.4829892217924 -9.42822720753372 -84.2099791315820 13.1301219459916 -15.5002517781574 -27.6559428906653 6.34746585092983 2.26707203489812 1.52190165179803 dyn_ssbond_ene -6.26042659661812 -30.9116662824306 19.2717351016273 16.5854343059526 15.9406971571375 -10.3558456644209 -92.6510460294312 14.4710296639104 -17.0463225679770 -30.4224663396314 7.02297858626539 2.52086947077546 1.67800172877356 dyn_ssbond_ene -6.26042659661812 -33.7570256800646 21.0184381590655 18.0922739026712 17.3984050924826 -11.2834641213081 -101.092112927280 15.8119373818292 -18.5923933577967 -33.1889897885975 7.69849132160096 2.77466690665279 1.83410180574909 dyn_ssbond_ene -6.26042659661812 -36.6023850776987 22.7651412165037 19.5991134993899 18.8561130278277 -12.2110825781953 -109.533179825130 17.1528450997481 -20.1384641476163 -35.9555132375637 8.37400405693652 3.02846434253012 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NaN 9.99947E-01 1.00008E+00 1.00007E+00 Processor 0 is finishing work. Total time 3.515625000000000E-002 sec