From 00b366442802129f22edbf1f65224295b08efddc Mon Sep 17 00:00:00 2001 From: Cezary Czaplewski Date: Tue, 22 Mar 2016 06:36:44 +0100 Subject: [PATCH] ctest multichain protein-peptide complex --- ctest/1DKZcut-ber.inp | 11 + ctest/1DKZcut-ene.inp | 10 + ctest/1DKZcut-lang.inp | 11 + ctest/1DKZcut-micro.inp | 11 + ctest/1DKZcut-min.inp | 12 + ctest/1dkz_cut.pdb | 665 ++++++++++++++++++++++++++++++++++ ctest/1dkz_cut_unres.pdb | 277 ++++++++++++++ ctest/matplotlib_fit_hist.py | 9 +- ctest/prota_unres_energy_check.sh | 66 +++- source/unres/src_MD-M/CMakeLists.txt | 32 ++ 10 files changed, 1098 insertions(+), 6 deletions(-) create mode 100644 ctest/1DKZcut-ber.inp create mode 100644 ctest/1DKZcut-ene.inp create mode 100644 ctest/1DKZcut-lang.inp create mode 100644 ctest/1DKZcut-micro.inp create mode 100644 ctest/1DKZcut-min.inp create mode 100644 ctest/1dkz_cut.pdb create mode 100644 ctest/1dkz_cut_unres.pdb diff --git a/ctest/1DKZcut-ber.inp b/ctest/1DKZcut-ber.inp new file mode 100644 index 0000000..9394f39 --- /dev/null +++ b/ctest/1DKZcut-ber.inp @@ -0,0 +1,11 @@ +1DKZ 1st domain with substrate MD with Berendsen thermostat +SEED=-3059743 MD PDBSTART REFSTR PDBREF PDBOUT DISTCHAINMAX=100 unres_pdb +nstep=20000 ntwx=1000 ntwe=1 dt=0.2 lang=0 tbf tau_bath=1.0 t_bath=300 respa +WLONG=1.00000 WSCP=1.23315 WELEC=0.84476 WBOND=1.00000 WANG=0.62954 & +WSCLOC=0.10554 WTOR=1.34316 WTORD=1.26571 WCORRH=0.19212 WCORR5=0.00000 & +WCORR6=0.00000 WEL_LOC=0.37357 WTURN3=1.40323 WTURN4=0.64673 WTURN6=0.00000 & +WVDWPP=0.23173 WHPB=1.00000 WSCCOR=0.25 & +CUTOFF=7.00000 WCORR4=0.00000 +./1dkz_cut_unres.pdb +0 +0 diff --git a/ctest/1DKZcut-ene.inp b/ctest/1DKZcut-ene.inp new file mode 100644 index 0000000..5f51a58 --- /dev/null +++ b/ctest/1DKZcut-ene.inp @@ -0,0 +1,10 @@ +multichain energy test +SEED=-3059743 ENERGY PDBSTART REFSTR PDBREF PDBOUT DISTCHAINMAX=100 energy_dec +WLONG=1.00000 WSCP=1.23315 WELEC=0.84476 WBOND=1.00000 WANG=0.62954 & +WSCLOC=0.10554 WTOR=1.34316 WTORD=1.26571 WCORRH=0.19212 WCORR5=0.00000 & +WCORR6=0.00000 WEL_LOC=0.37357 WTURN3=1.40323 WTURN4=0.64673 WTURN6=0.00000 & +WVDWPP=0.23173 WHPB=1.00000 WSCCOR=0.25 & +CUTOFF=7.00000 WCORR4=0.00000 +./1dkz_cut.pdb +0 +0 diff --git a/ctest/1DKZcut-lang.inp b/ctest/1DKZcut-lang.inp new file mode 100644 index 0000000..088899a --- /dev/null +++ b/ctest/1DKZcut-lang.inp @@ -0,0 +1,11 @@ +1DKZ 1st domain with substrate Langevin dynamics +SEED=-3059743 MD PDBSTART REFSTR PDBREF PDBOUT DISTCHAINMAX=100 unres_pdb +nstep=20000 ntwx=1000 ntwe=1 dt=0.2 lang=1 t_bath=300 respa +WLONG=1.00000 WSCP=1.23315 WELEC=0.84476 WBOND=1.00000 WANG=0.62954 & +WSCLOC=0.10554 WTOR=1.34316 WTORD=1.26571 WCORRH=0.19212 WCORR5=0.00000 & +WCORR6=0.00000 WEL_LOC=0.37357 WTURN3=1.40323 WTURN4=0.64673 WTURN6=0.00000 & +WVDWPP=0.23173 WHPB=1.00000 WSCCOR=0.25 & +CUTOFF=7.00000 WCORR4=0.00000 +./1dkz_cut_unres.pdb +0 +0 diff --git a/ctest/1DKZcut-micro.inp b/ctest/1DKZcut-micro.inp new file mode 100644 index 0000000..ed379e3 --- /dev/null +++ b/ctest/1DKZcut-micro.inp @@ -0,0 +1,11 @@ +1DKZ 1st domain with substrate +SEED=-3059743 MD PDBSTART REFSTR PDBREF DISTCHAINMAX=100 unres_pdb +nstep=10000 ntwx=100 ntwe=10 dt=0.01 lang=0 t_bath=300 reset_vel=0 +WLONG=1.00000 WSCP=1.23315 WELEC=0.84476 WBOND=1.00000 WANG=0.62954 & +WSCLOC=0.10554 WTOR=1.34316 WTORD=1.26571 WCORRH=0.19212 WCORR5=0.00000 & +WCORR6=0.00000 WEL_LOC=0.37357 WTURN3=1.40323 WTURN4=0.64673 WTURN6=0.00000 & +WVDWPP=0.23173 WHPB=1.00000 WSCCOR=0.25 & +CUTOFF=7.00000 WCORR4=0.00000 +1dkz_cut_unres.pdb +0 +0 diff --git a/ctest/1DKZcut-min.inp b/ctest/1DKZcut-min.inp new file mode 100644 index 0000000..212416d --- /dev/null +++ b/ctest/1DKZcut-min.inp @@ -0,0 +1,12 @@ +1DKZ 1st domain with substrate +SEED=-3059743 MINIMIZE PDBSTART REFSTR PDBREF PDBOUT DISTCHAINMAX=100 & +OVERLAP NOSEARCHSC CART +print_min_ini print_min_res print_min_stat MAXMIN=10000 MAXFUN=15000 +WLONG=1.00000 WSCP=1.23315 WELEC=0.84476 WBOND=1.00000 WANG=0.62954 & +WSCLOC=0.10554 WTOR=1.34316 WTORD=1.26571 WCORRH=0.19212 WCORR5=0.00000 & +WCORR6=0.00000 WEL_LOC=0.37357 WTURN3=1.40323 WTURN4=0.64673 WTURN6=0.00000 & +WVDWPP=0.23173 WHPB=1.00000 WSCCOR=0.25 & +CUTOFF=7.00000 WCORR4=0.00000 +./1dkz_cut.pdb +0 +0 diff --git a/ctest/1dkz_cut.pdb b/ctest/1dkz_cut.pdb new file mode 100644 index 0000000..1bd4886 --- /dev/null +++ b/ctest/1dkz_cut.pdb @@ -0,0 +1,665 @@ +ATOM 1 N VAL A 389 66.802 120.401 46.176 1.00 41.56 N +ATOM 2 CA VAL A 389 65.777 121.306 46.779 1.00 41.78 C +ATOM 3 C VAL A 389 65.253 122.357 45.800 1.00 41.02 C +ATOM 4 O VAL A 389 64.058 122.636 45.764 1.00 39.90 O +ATOM 5 CB VAL A 389 66.329 121.964 48.013 1.00 39.87 C +ATOM 6 N LEU A 390 66.143 122.957 45.023 1.00 41.11 N +ATOM 7 CA LEU A 390 65.714 123.947 44.045 1.00 44.28 C +ATOM 8 C LEU A 390 65.207 123.185 42.818 1.00 44.82 C +ATOM 9 O LEU A 390 64.273 123.614 42.142 1.00 45.78 O +ATOM 10 CB LEU A 390 66.884 124.862 43.673 1.00 46.75 C +ATOM 11 CG LEU A 390 66.593 126.287 43.194 1.00 48.49 C +ATOM 12 CD1 LEU A 390 67.884 127.093 43.241 1.00 47.83 C +ATOM 13 CD2 LEU A 390 65.990 126.295 41.790 1.00 50.58 C +ATOM 14 N LEU A 391 65.813 122.031 42.562 1.00 44.73 N +ATOM 15 CA LEU A 391 65.434 121.192 41.436 1.00 44.44 C +ATOM 16 C LEU A 391 65.396 119.728 41.862 1.00 42.78 C +ATOM 17 O LEU A 391 65.798 119.386 42.979 1.00 44.32 O +ATOM 18 CB LEU A 391 66.417 121.384 40.291 1.00 46.46 C +ATOM 19 N LEU A 392 64.891 118.882 40.972 1.00 41.38 N +ATOM 20 CA LEU A 392 64.778 117.442 41.198 1.00 39.49 C +ATOM 21 C LEU A 392 65.043 116.715 39.892 1.00 38.29 C +ATOM 22 O LEU A 392 64.561 117.144 38.840 1.00 39.82 O +ATOM 23 CB LEU A 392 63.358 117.070 41.653 1.00 39.37 C +ATOM 24 CG LEU A 392 62.921 117.208 43.115 1.00 41.05 C +ATOM 25 CD1 LEU A 392 61.500 116.713 43.260 1.00 39.05 C +ATOM 26 CD2 LEU A 392 63.840 116.404 44.020 1.00 42.81 C +ATOM 27 N ASP A 393 65.845 115.655 39.940 1.00 37.58 N +ATOM 28 CA ASP A 393 66.110 114.854 38.743 1.00 37.73 C +ATOM 29 C ASP A 393 64.936 113.879 38.702 1.00 35.53 C +ATOM 30 O ASP A 393 64.737 113.105 39.644 1.00 34.50 O +ATOM 31 CB ASP A 393 67.406 114.054 38.888 1.00 43.79 C +ATOM 32 CG ASP A 393 68.618 114.928 39.144 1.00 51.76 C +ATOM 33 OD1 ASP A 393 68.601 115.723 40.114 1.00 57.00 O +ATOM 34 OD2 ASP A 393 69.603 114.793 38.389 1.00 54.82 O +ATOM 35 N VAL A 394 64.130 113.933 37.652 1.00 33.56 N +ATOM 36 CA VAL A 394 62.982 113.037 37.571 1.00 32.50 C +ATOM 37 C VAL A 394 62.840 112.339 36.228 1.00 32.81 C +ATOM 38 O VAL A 394 63.392 112.788 35.219 1.00 33.51 O +ATOM 39 CB VAL A 394 61.657 113.783 37.859 1.00 31.45 C +ATOM 40 CG1 VAL A 394 61.667 114.355 39.263 1.00 30.02 C +ATOM 41 CG2 VAL A 394 61.438 114.884 36.831 1.00 31.87 C +ATOM 42 N THR A 395 62.133 111.212 36.235 1.00 30.90 N +ATOM 43 CA THR A 395 61.870 110.458 35.021 1.00 26.98 C +ATOM 44 C THR A 395 60.657 111.114 34.374 1.00 24.98 C +ATOM 45 O THR A 395 59.589 111.180 34.967 1.00 26.02 O +ATOM 46 CB THR A 395 61.548 108.963 35.330 1.00 29.07 C +ATOM 47 OG1 THR A 395 60.572 108.869 36.388 1.00 28.48 O +ATOM 48 CG2 THR A 395 62.807 108.225 35.737 1.00 26.54 C +ATOM 49 N PRO A 396 60.814 111.643 33.162 1.00 23.61 N +ATOM 50 CA PRO A 396 59.695 112.289 32.485 1.00 20.47 C +ATOM 51 C PRO A 396 58.544 111.358 32.104 1.00 20.74 C +ATOM 52 O PRO A 396 57.381 111.764 32.132 1.00 20.33 O +ATOM 53 CB PRO A 396 60.356 112.894 31.250 1.00 23.24 C +ATOM 54 CG PRO A 396 61.504 111.971 30.984 1.00 23.30 C +ATOM 55 CD PRO A 396 62.046 111.738 32.360 1.00 23.04 C +ATOM 56 N LEU A 397 58.866 110.126 31.726 1.00 18.68 N +ATOM 57 CA LEU A 397 57.857 109.143 31.317 1.00 17.41 C +ATOM 58 C LEU A 397 58.069 107.825 32.059 1.00 15.99 C +ATOM 59 O LEU A 397 59.146 107.577 32.613 1.00 13.79 O +ATOM 60 CB LEU A 397 57.972 108.871 29.819 1.00 16.09 C +ATOM 61 CG LEU A 397 57.756 110.042 28.861 1.00 20.40 C +ATOM 62 CD1 LEU A 397 58.199 109.663 27.460 1.00 17.52 C +ATOM 63 CD2 LEU A 397 56.292 110.471 28.886 1.00 15.98 C +ATOM 64 N SER A 398 57.052 106.973 32.036 1.00 16.06 N +ATOM 65 CA SER A 398 57.121 105.673 32.685 1.00 16.55 C +ATOM 66 C SER A 398 58.120 104.749 31.958 1.00 15.71 C +ATOM 67 O SER A 398 58.355 104.877 30.744 1.00 13.62 O +ATOM 68 CB SER A 398 55.733 105.026 32.713 1.00 18.19 C +ATOM 69 OG SER A 398 54.820 105.780 33.492 1.00 22.62 O +ATOM 70 N LEU A 399 58.725 103.849 32.724 1.00 15.69 N +ATOM 71 CA LEU A 399 59.700 102.881 32.202 1.00 14.76 C +ATOM 72 C LEU A 399 59.206 101.487 32.601 1.00 12.15 C +ATOM 73 O LEU A 399 58.778 101.284 33.747 1.00 10.59 O +ATOM 74 CB LEU A 399 61.082 103.131 32.823 1.00 12.03 C +ATOM 75 CG LEU A 399 61.747 104.453 32.435 1.00 12.23 C +ATOM 76 CD1 LEU A 399 62.966 104.713 33.295 1.00 11.64 C +ATOM 77 CD2 LEU A 399 62.118 104.409 30.961 1.00 11.18 C +ATOM 78 N GLY A 400 59.239 100.542 31.667 1.00 10.84 N +ATOM 79 CA GLY A 400 58.770 99.204 31.989 1.00 9.25 C +ATOM 80 C GLY A 400 59.089 98.218 30.897 1.00 9.67 C +ATOM 81 O GLY A 400 59.953 98.483 30.066 1.00 10.03 O +ATOM 82 N ILE A 401 58.383 97.092 30.871 1.00 8.21 N +ATOM 83 CA ILE A 401 58.655 96.082 29.850 1.00 9.91 C +ATOM 84 C ILE A 401 57.394 95.592 29.184 1.00 8.71 C +ATOM 85 O ILE A 401 56.280 95.892 29.633 1.00 11.06 O +ATOM 86 CB ILE A 401 59.398 94.858 30.434 1.00 8.37 C +ATOM 87 CG1 ILE A 401 58.536 94.169 31.503 1.00 12.17 C +ATOM 88 CG2 ILE A 401 60.751 95.279 30.991 1.00 10.44 C +ATOM 89 CD1 ILE A 401 59.088 92.816 31.959 1.00 9.69 C +ATOM 90 N GLU A 402 57.563 94.872 28.086 1.00 8.45 N +ATOM 91 CA GLU A 402 56.418 94.330 27.399 1.00 7.95 C +ATOM 92 C GLU A 402 56.050 92.962 27.968 1.00 11.41 C +ATOM 93 O GLU A 402 56.903 92.077 28.075 1.00 11.33 O +ATOM 94 CB GLU A 402 56.700 94.189 25.917 1.00 7.95 C +ATOM 95 CG GLU A 402 55.536 93.564 25.185 1.00 14.85 C +ATOM 96 CD GLU A 402 55.736 93.497 23.699 1.00 21.61 C +ATOM 97 OE1 GLU A 402 56.767 93.998 23.196 1.00 22.57 O +ATOM 98 OE2 GLU A 402 54.837 92.953 23.028 1.00 22.87 O +ATOM 99 N THR A 403 54.785 92.800 28.343 1.00 11.89 N +ATOM 100 CA THR A 403 54.304 91.528 28.856 1.00 10.43 C +ATOM 101 C THR A 403 53.280 90.934 27.877 1.00 10.97 C +ATOM 102 O THR A 403 52.814 91.614 26.946 1.00 9.54 O +ATOM 103 CB THR A 403 53.726 91.666 30.277 1.00 6.79 C +ATOM 104 OG1 THR A 403 52.708 92.678 30.295 1.00 12.17 O +ATOM 105 CG2 THR A 403 54.824 92.035 31.257 1.00 4.52 C +ATOM 106 N MET A 404 52.954 89.660 28.080 1.00 11.93 N +ATOM 107 CA MET A 404 52.016 88.922 27.234 1.00 12.96 C +ATOM 108 C MET A 404 50.735 89.689 26.908 1.00 11.37 C +ATOM 109 O MET A 404 50.009 90.122 27.806 1.00 10.74 O +ATOM 110 CB MET A 404 51.686 87.573 27.876 1.00 12.49 C +ATOM 111 CG MET A 404 50.795 86.699 27.042 1.00 18.77 C +ATOM 112 SD MET A 404 50.531 85.155 27.894 1.00 24.43 S +ATOM 113 CE MET A 404 49.002 85.427 28.684 1.00 25.73 C +ATOM 114 N GLY A 405 50.452 89.801 25.614 1.00 9.34 N +ATOM 115 CA GLY A 405 49.294 90.540 25.151 1.00 12.51 C +ATOM 116 C GLY A 405 49.763 91.833 24.487 1.00 16.11 C +ATOM 117 O GLY A 405 48.956 92.613 23.984 1.00 15.45 O +ATOM 118 N GLY A 406 51.077 92.054 24.476 1.00 16.41 N +ATOM 119 CA GLY A 406 51.631 93.257 23.870 1.00 18.11 C +ATOM 120 C GLY A 406 51.307 94.518 24.656 1.00 17.99 C +ATOM 121 O GLY A 406 51.162 95.602 24.090 1.00 16.57 O +ATOM 122 N VAL A 407 51.251 94.390 25.973 1.00 17.23 N +ATOM 123 CA VAL A 407 50.920 95.521 26.827 1.00 19.49 C +ATOM 124 C VAL A 407 52.169 95.992 27.563 1.00 19.92 C +ATOM 125 O VAL A 407 53.065 95.189 27.839 1.00 19.84 O +ATOM 126 CB VAL A 407 49.830 95.108 27.846 1.00 19.90 C +ATOM 127 CG1 VAL A 407 50.353 94.017 28.768 1.00 22.99 C +ATOM 128 CG2 VAL A 407 49.345 96.306 28.634 1.00 23.54 C +ATOM 129 N MET A 408 52.264 97.291 27.839 1.00 17.66 N +ATOM 130 CA MET A 408 53.421 97.781 28.572 1.00 15.92 C +ATOM 131 C MET A 408 53.141 97.680 30.052 1.00 15.87 C +ATOM 132 O MET A 408 52.107 98.153 30.523 1.00 16.93 O +ATOM 133 CB MET A 408 53.773 99.235 28.238 1.00 16.80 C +ATOM 134 CG MET A 408 54.873 99.820 29.160 1.00 20.57 C +ATOM 135 SD MET A 408 55.368 101.540 28.812 1.00 20.16 S +ATOM 136 CE MET A 408 56.196 101.989 30.304 1.00 16.81 C +ATOM 137 N THR A 409 54.044 97.016 30.764 1.00 14.10 N +ATOM 138 CA THR A 409 53.949 96.882 32.198 1.00 13.16 C +ATOM 139 C THR A 409 55.027 97.787 32.783 1.00 14.78 C +ATOM 140 O THR A 409 56.213 97.636 32.490 1.00 14.06 O +ATOM 141 CB THR A 409 54.121 95.420 32.663 1.00 11.10 C +ATOM 142 OG1 THR A 409 53.025 94.639 32.152 1.00 8.04 O +ATOM 143 CG2 THR A 409 54.107 95.341 34.196 1.00 10.13 C +ATOM 144 N THR A 410 54.588 98.754 33.582 1.00 14.80 N +ATOM 145 CA THR A 410 55.474 99.726 34.197 1.00 13.89 C +ATOM 146 C THR A 410 56.242 99.215 35.401 1.00 13.38 C +ATOM 147 O THR A 410 55.669 98.566 36.274 1.00 12.16 O +ATOM 148 CB THR A 410 54.663 100.969 34.621 1.00 14.10 C +ATOM 149 OG1 THR A 410 54.024 101.521 33.468 1.00 13.11 O +ATOM 150 CG2 THR A 410 55.572 102.027 35.248 1.00 13.01 C +ATOM 151 N LEU A 411 57.546 99.482 35.413 1.00 11.80 N +ATOM 152 CA LEU A 411 58.410 99.117 36.528 1.00 16.13 C +ATOM 153 C LEU A 411 58.706 100.395 37.328 1.00 18.37 C +ATOM 154 O LEU A 411 58.712 100.373 38.565 1.00 18.72 O +ATOM 155 CB LEU A 411 59.710 98.475 36.037 1.00 15.48 C +ATOM 156 CG LEU A 411 59.746 96.942 35.846 1.00 15.57 C +ATOM 157 CD1 LEU A 411 59.718 96.267 37.205 1.00 16.13 C +ATOM 158 CD2 LEU A 411 58.611 96.448 34.964 1.00 5.82 C +ATOM 159 N ILE A 412 58.954 101.503 36.619 1.00 18.85 N +ATOM 160 CA ILE A 412 59.214 102.797 37.264 1.00 17.72 C +ATOM 161 C ILE A 412 58.268 103.844 36.680 1.00 17.54 C +ATOM 162 O ILE A 412 58.315 104.165 35.492 1.00 14.35 O +ATOM 163 CB ILE A 412 60.701 103.240 37.133 1.00 16.52 C +ATOM 164 CG1 ILE A 412 61.594 102.233 37.886 1.00 13.92 C +ATOM 165 CG2 ILE A 412 60.899 104.680 37.707 1.00 16.75 C +ATOM 166 CD1 ILE A 412 63.045 102.556 37.869 1.00 12.03 C +ATOM 167 N ALA A 413 57.404 104.364 37.545 1.00 18.91 N +ATOM 168 CA ALA A 413 56.392 105.341 37.161 1.00 17.66 C +ATOM 169 C ALA A 413 56.924 106.705 36.770 1.00 18.18 C +ATOM 170 O ALA A 413 58.031 107.102 37.136 1.00 17.15 O +ATOM 171 CB ALA A 413 55.377 105.496 38.270 1.00 15.49 C +ATOM 172 N LYS A 414 56.114 107.395 35.981 1.00 20.59 N +ATOM 173 CA LYS A 414 56.382 108.743 35.505 1.00 21.53 C +ATOM 174 C LYS A 414 56.621 109.667 36.694 1.00 20.07 C +ATOM 175 O LYS A 414 56.027 109.501 37.750 1.00 18.51 O +ATOM 176 CB LYS A 414 55.153 109.206 34.727 1.00 25.08 C +ATOM 177 CG LYS A 414 55.048 110.673 34.389 1.00 30.47 C +ATOM 178 CD LYS A 414 53.819 110.887 33.510 1.00 33.46 C +ATOM 179 CE LYS A 414 53.612 112.346 33.156 1.00 39.48 C +ATOM 180 NZ LYS A 414 53.148 113.134 34.333 1.00 44.57 N +ATOM 181 N ASN A 415 57.512 110.629 36.515 1.00 22.84 N +ATOM 182 CA ASN A 415 57.822 111.611 37.547 1.00 21.61 C +ATOM 183 C ASN A 415 58.380 111.024 38.822 1.00 23.19 C +ATOM 184 O ASN A 415 58.092 111.496 39.917 1.00 24.54 O +ATOM 185 CB ASN A 415 56.604 112.492 37.833 1.00 21.79 C +ATOM 186 CG ASN A 415 56.214 113.327 36.634 1.00 25.98 C +ATOM 187 OD1 ASN A 415 55.044 113.385 36.249 1.00 26.39 O +ATOM 188 ND2 ASN A 415 57.206 113.941 35.999 1.00 26.69 N +ATOM 189 N THR A 416 59.186 109.984 38.684 1.00 23.58 N +ATOM 190 CA THR A 416 59.804 109.382 39.849 1.00 24.31 C +ATOM 191 C THR A 416 61.166 110.054 39.911 1.00 24.51 C +ATOM 192 O THR A 416 61.769 110.338 38.868 1.00 23.99 O +ATOM 193 CB THR A 416 59.944 107.843 39.685 1.00 25.54 C +ATOM 194 OG1 THR A 416 58.639 107.269 39.557 1.00 21.39 O +ATOM 195 CG2 THR A 416 60.663 107.214 40.885 1.00 21.56 C +ATOM 196 N THR A 417 61.619 110.371 41.116 1.00 24.36 N +ATOM 197 CA THR A 417 62.903 111.025 41.279 1.00 26.52 C +ATOM 198 C THR A 417 63.982 109.963 41.344 1.00 28.73 C +ATOM 199 O THR A 417 63.783 108.915 41.969 1.00 30.83 O +ATOM 200 CB THR A 417 62.922 111.872 42.555 1.00 28.66 C +ATOM 201 OG1 THR A 417 62.785 111.022 43.701 1.00 32.67 O +ATOM 202 CG2 THR A 417 61.750 112.853 42.538 1.00 26.79 C +ATOM 203 N ILE A 418 65.108 110.206 40.679 1.00 29.04 N +ATOM 204 CA ILE A 418 66.204 109.242 40.680 1.00 28.96 C +ATOM 205 C ILE A 418 67.332 109.728 41.578 1.00 28.42 C +ATOM 206 O ILE A 418 67.393 110.908 41.908 1.00 28.60 O +ATOM 207 CB ILE A 418 66.720 108.960 39.247 1.00 29.51 C +ATOM 208 CG1 ILE A 418 67.172 110.252 38.569 1.00 29.89 C +ATOM 209 CG2 ILE A 418 65.622 108.292 38.430 1.00 32.48 C +ATOM 210 CD1 ILE A 418 67.527 110.080 37.094 1.00 29.98 C +ATOM 211 N PRO A 419 68.204 108.815 42.044 1.00 28.69 N +ATOM 212 CA PRO A 419 68.231 107.368 41.802 1.00 25.76 C +ATOM 213 C PRO A 419 67.046 106.597 42.388 1.00 25.14 C +ATOM 214 O PRO A 419 66.499 106.955 43.444 1.00 22.39 O +ATOM 215 CB PRO A 419 69.537 106.947 42.469 1.00 26.64 C +ATOM 216 CG PRO A 419 69.626 107.878 43.619 1.00 27.03 C +ATOM 217 CD PRO A 419 69.284 109.197 42.971 1.00 26.88 C +ATOM 218 N THR A 420 66.686 105.513 41.710 1.00 25.10 N +ATOM 219 CA THR A 420 65.576 104.663 42.126 1.00 24.18 C +ATOM 220 C THR A 420 65.779 103.235 41.598 1.00 23.09 C +ATOM 221 O THR A 420 66.352 103.031 40.530 1.00 24.81 O +ATOM 222 CB THR A 420 64.226 105.236 41.624 1.00 24.71 C +ATOM 223 OG1 THR A 420 63.142 104.421 42.096 1.00 28.31 O +ATOM 224 CG2 THR A 420 64.205 105.305 40.107 1.00 24.49 C +ATOM 225 N LYS A 421 65.323 102.254 42.363 1.00 21.76 N +ATOM 226 CA LYS A 421 65.455 100.853 41.987 1.00 22.47 C +ATOM 227 C LYS A 421 64.149 100.129 42.310 1.00 20.75 C +ATOM 228 O LYS A 421 63.688 100.148 43.451 1.00 23.41 O +ATOM 229 CB LYS A 421 66.618 100.221 42.765 1.00 23.33 C +ATOM 230 CG LYS A 421 66.883 98.738 42.501 1.00 25.89 C +ATOM 231 CD LYS A 421 68.139 98.278 43.249 1.00 29.75 C +ATOM 232 CE LYS A 421 68.287 96.759 43.241 1.00 37.86 C +ATOM 233 NZ LYS A 421 69.589 96.292 43.838 1.00 45.14 N +ATOM 234 N HIS A 422 63.519 99.557 41.292 1.00 18.18 N +ATOM 235 CA HIS A 422 62.275 98.815 41.474 1.00 17.13 C +ATOM 236 C HIS A 422 62.412 97.460 40.785 1.00 17.39 C +ATOM 237 O HIS A 422 63.183 97.315 39.830 1.00 14.28 O +ATOM 238 CB HIS A 422 61.081 99.577 40.890 1.00 21.39 C +ATOM 239 CG HIS A 422 60.766 100.860 41.604 1.00 27.67 C +ATOM 240 ND1 HIS A 422 60.012 101.861 41.033 1.00 32.47 N +ATOM 241 CD2 HIS A 422 61.105 101.305 42.837 1.00 29.53 C +ATOM 242 CE1 HIS A 422 59.900 102.870 41.879 1.00 29.44 C +ATOM 243 NE2 HIS A 422 60.554 102.557 42.981 1.00 31.55 N +ATOM 244 N SER A 423 61.683 96.469 41.297 1.00 15.06 N +ATOM 245 CA SER A 423 61.700 95.126 40.751 1.00 11.62 C +ATOM 246 C SER A 423 60.320 94.480 40.757 1.00 12.51 C +ATOM 247 O SER A 423 59.406 94.931 41.448 1.00 11.09 O +ATOM 248 CB SER A 423 62.658 94.273 41.563 1.00 9.00 C +ATOM 249 OG SER A 423 63.951 94.857 41.541 1.00 24.06 O +ATOM 250 N GLN A 424 60.158 93.451 39.935 1.00 13.35 N +ATOM 251 CA GLN A 424 58.911 92.695 39.878 1.00 14.06 C +ATOM 252 C GLN A 424 59.264 91.342 39.270 1.00 11.40 C +ATOM 253 O GLN A 424 60.202 91.246 38.481 1.00 11.05 O +ATOM 254 CB GLN A 424 57.859 93.412 39.029 1.00 14.96 C +ATOM 255 CG GLN A 424 56.540 92.689 38.983 1.00 20.11 C +ATOM 256 CD GLN A 424 55.426 93.493 38.351 1.00 25.34 C +ATOM 257 OE1 GLN A 424 54.387 92.932 37.996 1.00 30.61 O +ATOM 258 NE2 GLN A 424 55.617 94.806 38.221 1.00 20.73 N +ATOM 259 N VAL A 425 58.576 90.294 39.706 1.00 10.18 N +ATOM 260 CA VAL A 425 58.829 88.952 39.192 1.00 8.33 C +ATOM 261 C VAL A 425 57.794 88.615 38.132 1.00 7.89 C +ATOM 262 O VAL A 425 56.605 88.909 38.289 1.00 9.02 O +ATOM 263 CB VAL A 425 58.787 87.892 40.313 1.00 6.98 C +ATOM 264 CG1 VAL A 425 58.993 86.491 39.745 1.00 6.62 C +ATOM 265 CG2 VAL A 425 59.872 88.171 41.317 1.00 13.22 C +ATOM 266 N PHE A 426 58.276 88.075 37.017 1.00 10.04 N +ATOM 267 CA PHE A 426 57.427 87.661 35.908 1.00 7.96 C +ATOM 268 C PHE A 426 57.672 86.171 35.691 1.00 10.67 C +ATOM 269 O PHE A 426 58.504 85.559 36.377 1.00 7.43 O +ATOM 270 CB PHE A 426 57.786 88.424 34.635 1.00 7.53 C +ATOM 271 CG PHE A 426 57.647 89.905 34.771 1.00 9.29 C +ATOM 272 CD1 PHE A 426 58.675 90.661 35.337 1.00 6.40 C +ATOM 273 CD2 PHE A 426 56.461 90.537 34.417 1.00 6.17 C +ATOM 274 CE1 PHE A 426 58.511 92.030 35.562 1.00 8.24 C +ATOM 275 CE2 PHE A 426 56.291 91.902 34.638 1.00 10.63 C +ATOM 276 CZ PHE A 426 57.319 92.649 35.214 1.00 9.18 C +ATOM 277 N SER A 427 56.972 85.602 34.723 1.00 12.13 N +ATOM 278 CA SER A 427 57.120 84.186 34.419 1.00 13.88 C +ATOM 279 C SER A 427 56.950 83.936 32.924 1.00 13.74 C +ATOM 280 O SER A 427 56.724 84.866 32.141 1.00 13.14 O +ATOM 281 CB SER A 427 56.115 83.359 35.226 1.00 14.23 C +ATOM 282 OG SER A 427 56.395 81.974 35.123 1.00 16.58 O +ATOM 283 N THR A 428 57.045 82.672 32.539 1.00 10.10 N +ATOM 284 CA THR A 428 56.934 82.270 31.154 1.00 9.89 C +ATOM 285 C THR A 428 55.486 82.143 30.699 1.00 9.58 C +ATOM 286 O THR A 428 54.625 81.724 31.469 1.00 10.73 O +ATOM 287 CB THR A 428 57.641 80.922 30.950 1.00 7.43 C +ATOM 288 OG1 THR A 428 57.137 79.983 31.908 1.00 8.81 O +ATOM 289 CG2 THR A 428 59.123 81.088 31.164 1.00 7.80 C +ATOM 290 N ALA A 429 55.239 82.473 29.435 1.00 10.07 N +ATOM 291 CA ALA A 429 53.898 82.384 28.872 1.00 12.15 C +ATOM 292 C ALA A 429 53.564 80.983 28.370 1.00 14.59 C +ATOM 293 O ALA A 429 52.389 80.627 28.270 1.00 16.23 O +ATOM 294 CB ALA A 429 53.749 83.381 27.720 1.00 10.07 C +ATOM 295 N GLU A 430 54.587 80.189 28.053 1.00 17.52 N +ATOM 296 CA GLU A 430 54.390 78.840 27.508 1.00 16.86 C +ATOM 297 C GLU A 430 55.124 77.746 28.279 1.00 18.04 C +ATOM 298 O GLU A 430 56.199 77.993 28.840 1.00 16.68 O +ATOM 299 CB GLU A 430 54.848 78.814 26.038 1.00 14.43 C +ATOM 300 N ASP A 431 54.566 76.528 28.237 1.00 17.18 N +ATOM 301 CA ASP A 431 55.146 75.362 28.902 1.00 15.57 C +ATOM 302 C ASP A 431 56.484 75.062 28.274 1.00 13.47 C +ATOM 303 O ASP A 431 56.638 75.174 27.058 1.00 14.51 O +ATOM 304 CB ASP A 431 54.267 74.112 28.726 1.00 19.02 C +ATOM 305 CG ASP A 431 52.948 74.190 29.477 1.00 25.04 C +ATOM 306 OD1 ASP A 431 52.830 74.923 30.474 1.00 23.97 O +ATOM 307 OD2 ASP A 431 51.987 73.521 29.055 1.00 32.17 O +ATOM 308 N ASN A 432 57.462 74.721 29.107 1.00 14.82 N +ATOM 309 CA ASN A 432 58.804 74.371 28.643 1.00 15.76 C +ATOM 310 C ASN A 432 59.527 75.517 27.935 1.00 16.11 C +ATOM 311 O ASN A 432 60.479 75.280 27.185 1.00 16.39 O +ATOM 312 CB ASN A 432 58.721 73.138 27.717 1.00 19.52 C +ATOM 313 CG ASN A 432 60.063 72.478 27.484 1.00 20.42 C +ATOM 314 OD1 ASN A 432 60.890 72.411 28.379 1.00 24.71 O +ATOM 315 ND2 ASN A 432 60.277 71.969 26.280 1.00 21.78 N +ATOM 316 N GLN A 433 59.103 76.757 28.186 1.00 14.05 N +ATOM 317 CA GLN A 433 59.739 77.922 27.550 1.00 12.48 C +ATOM 318 C GLN A 433 61.156 78.027 28.086 1.00 11.79 C +ATOM 319 O GLN A 433 61.354 78.060 29.300 1.00 14.24 O +ATOM 320 CB GLN A 433 58.952 79.198 27.867 1.00 12.34 C +ATOM 321 CG GLN A 433 59.344 80.435 27.040 1.00 13.59 C +ATOM 322 CD GLN A 433 58.410 81.618 27.304 1.00 12.02 C +ATOM 323 OE1 GLN A 433 57.200 81.439 27.424 1.00 11.84 O +ATOM 324 NE2 GLN A 433 58.967 82.822 27.396 1.00 8.54 N +ATOM 325 N SER A 434 62.133 78.126 27.190 1.00 12.10 N +ATOM 326 CA SER A 434 63.534 78.166 27.595 1.00 13.39 C +ATOM 327 C SER A 434 64.153 79.546 27.714 1.00 14.28 C +ATOM 328 O SER A 434 65.289 79.674 28.168 1.00 14.50 O +ATOM 329 CB SER A 434 64.381 77.322 26.649 1.00 13.31 C +ATOM 330 OG SER A 434 64.452 77.915 25.361 1.00 19.35 O +ATOM 331 N ALA A 435 63.433 80.570 27.280 1.00 14.54 N +ATOM 332 CA ALA A 435 63.951 81.936 27.358 1.00 14.68 C +ATOM 333 C ALA A 435 62.812 82.947 27.354 1.00 14.21 C +ATOM 334 O ALA A 435 61.692 82.644 26.912 1.00 10.12 O +ATOM 335 CB ALA A 435 64.900 82.222 26.177 1.00 10.81 C +ATOM 336 N VAL A 436 63.097 84.131 27.895 1.00 11.95 N +ATOM 337 CA VAL A 436 62.139 85.228 27.922 1.00 11.64 C +ATOM 338 C VAL A 436 62.855 86.402 27.284 1.00 11.42 C +ATOM 339 O VAL A 436 64.095 86.500 27.360 1.00 8.50 O +ATOM 340 CB VAL A 436 61.706 85.633 29.372 1.00 9.06 C +ATOM 341 CG1 VAL A 436 60.902 84.522 30.018 1.00 15.67 C +ATOM 342 CG2 VAL A 436 62.909 85.942 30.220 1.00 8.10 C +ATOM 343 N SER A 437 62.098 87.216 26.554 1.00 13.13 N +ATOM 344 CA SER A 437 62.654 88.418 25.924 1.00 14.74 C +ATOM 345 C SER A 437 62.221 89.623 26.766 1.00 13.83 C +ATOM 346 O SER A 437 61.047 89.752 27.135 1.00 12.93 O +ATOM 347 CB SER A 437 62.144 88.563 24.490 1.00 16.34 C +ATOM 348 OG SER A 437 62.450 87.392 23.754 1.00 14.28 O +ATOM 349 N ILE A 438 63.186 90.457 27.127 1.00 15.00 N +ATOM 350 CA ILE A 438 62.916 91.644 27.933 1.00 12.80 C +ATOM 351 C ILE A 438 62.983 92.826 26.984 1.00 12.73 C +ATOM 352 O ILE A 438 64.051 93.158 26.471 1.00 11.25 O +ATOM 353 CB ILE A 438 63.961 91.824 29.054 1.00 12.22 C +ATOM 354 CG1 ILE A 438 63.994 90.585 29.958 1.00 11.06 C +ATOM 355 CG2 ILE A 438 63.633 93.057 29.903 1.00 13.49 C +ATOM 356 CD1 ILE A 438 62.702 90.329 30.723 1.00 13.39 C +ATOM 357 N HIS A 439 61.822 93.390 26.677 1.00 13.43 N +ATOM 358 CA HIS A 439 61.747 94.530 25.775 1.00 14.48 C +ATOM 359 C HIS A 439 61.481 95.766 26.638 1.00 12.92 C +ATOM 360 O HIS A 439 60.375 95.951 27.164 1.00 9.78 O +ATOM 361 CB HIS A 439 60.648 94.302 24.735 1.00 15.94 C +ATOM 362 CG HIS A 439 60.520 95.405 23.727 1.00 24.67 C +ATOM 363 ND1 HIS A 439 59.388 95.583 22.958 1.00 24.89 N +ATOM 364 CD2 HIS A 439 61.385 96.379 23.355 1.00 23.80 C +ATOM 365 CE1 HIS A 439 59.563 96.615 22.152 1.00 24.10 C +ATOM 366 NE2 HIS A 439 60.767 97.115 22.374 1.00 24.13 N +ATOM 367 N VAL A 440 62.523 96.573 26.824 1.00 13.20 N +ATOM 368 CA VAL A 440 62.427 97.786 27.640 1.00 14.26 C +ATOM 369 C VAL A 440 61.654 98.903 26.929 1.00 13.79 C +ATOM 370 O VAL A 440 61.915 99.221 25.766 1.00 11.88 O +ATOM 371 CB VAL A 440 63.824 98.267 28.083 1.00 14.63 C +ATOM 372 CG1 VAL A 440 63.699 99.403 29.104 1.00 8.57 C +ATOM 373 CG2 VAL A 440 64.599 97.096 28.675 1.00 7.93 C +ATOM 374 N LEU A 441 60.725 99.521 27.644 1.00 13.56 N +ATOM 375 CA LEU A 441 59.887 100.550 27.051 1.00 13.65 C +ATOM 376 C LEU A 441 59.816 101.829 27.870 1.00 14.13 C +ATOM 377 O LEU A 441 59.875 101.794 29.105 1.00 13.65 O +ATOM 378 CB LEU A 441 58.460 100.009 26.896 1.00 13.29 C +ATOM 379 CG LEU A 441 58.189 98.693 26.150 1.00 8.24 C +ATOM 380 CD1 LEU A 441 56.842 98.150 26.579 1.00 11.87 C +ATOM 381 CD2 LEU A 441 58.228 98.886 24.660 1.00 6.76 C +ATOM 382 N GLN A 442 59.699 102.956 27.171 1.00 12.71 N +ATOM 383 CA GLN A 442 59.557 104.267 27.811 1.00 13.03 C +ATOM 384 C GLN A 442 58.280 104.877 27.225 1.00 10.54 C +ATOM 385 O GLN A 442 58.120 104.923 26.009 1.00 12.26 O +ATOM 386 CB GLN A 442 60.755 105.176 27.495 1.00 9.71 C +ATOM 387 CG GLN A 442 60.667 106.537 28.177 1.00 15.82 C +ATOM 388 CD GLN A 442 61.711 107.544 27.702 1.00 17.30 C +ATOM 389 OE1 GLN A 442 61.967 107.674 26.502 1.00 18.88 O +ATOM 390 NE2 GLN A 442 62.281 108.293 28.642 1.00 14.70 N +ATOM 391 N GLY A 443 57.353 105.310 28.070 1.00 13.43 N +ATOM 392 CA GLY A 443 56.140 105.914 27.545 1.00 14.05 C +ATOM 393 C GLY A 443 54.951 105.758 28.471 1.00 16.58 C +ATOM 394 O GLY A 443 55.047 105.069 29.494 1.00 16.73 O +ATOM 395 N GLU A 444 53.814 106.329 28.073 1.00 15.05 N +ATOM 396 CA GLU A 444 52.596 106.292 28.892 1.00 17.52 C +ATOM 397 C GLU A 444 51.451 105.506 28.287 1.00 16.68 C +ATOM 398 O GLU A 444 50.338 105.497 28.834 1.00 19.22 O +ATOM 399 CB GLU A 444 52.102 107.718 29.150 1.00 18.82 C +ATOM 400 CG GLU A 444 53.064 108.556 29.941 1.00 16.64 C +ATOM 401 CD GLU A 444 53.346 107.956 31.282 1.00 16.62 C +ATOM 402 OE1 GLU A 444 52.404 107.750 32.067 1.00 25.29 O +ATOM 403 OE2 GLU A 444 54.519 107.701 31.567 1.00 19.25 O +ATOM 404 N ARG A 445 51.707 104.889 27.141 1.00 18.04 N +ATOM 405 CA ARG A 445 50.698 104.104 26.420 1.00 18.94 C +ATOM 406 C ARG A 445 50.529 102.690 26.988 1.00 16.02 C +ATOM 407 O ARG A 445 51.450 102.143 27.591 1.00 12.94 O +ATOM 408 CB ARG A 445 51.073 104.045 24.938 1.00 20.30 C +ATOM 409 CG ARG A 445 51.384 105.417 24.351 1.00 25.36 C +ATOM 410 CD ARG A 445 50.133 106.305 24.221 1.00 26.65 C +ATOM 411 NE ARG A 445 49.486 106.076 22.935 1.00 28.47 N +ATOM 412 CZ ARG A 445 48.235 105.670 22.801 1.00 27.14 C +ATOM 413 NH1 ARG A 445 47.505 105.480 23.876 1.00 31.50 N +ATOM 414 NH2 ARG A 445 47.755 105.352 21.607 1.00 28.78 N +ATOM 415 N LYS A 446 49.336 102.126 26.833 1.00 17.01 N +ATOM 416 CA LYS A 446 49.063 100.785 27.334 1.00 19.65 C +ATOM 417 C LYS A 446 49.576 99.738 26.354 1.00 19.50 C +ATOM 418 O LYS A 446 49.998 98.648 26.753 1.00 17.95 O +ATOM 419 CB LYS A 446 47.574 100.609 27.633 1.00 19.82 C +ATOM 420 CG LYS A 446 47.060 101.622 28.657 1.00 26.33 C +ATOM 421 CD LYS A 446 47.786 101.509 29.998 1.00 31.41 C +ATOM 422 CE LYS A 446 47.709 102.806 30.793 1.00 32.23 C +ATOM 423 NZ LYS A 446 48.514 103.886 30.145 1.00 39.76 N +ATOM 424 N ARG A 447 49.579 100.088 25.074 1.00 19.52 N +ATOM 425 CA ARG A 447 50.090 99.192 24.051 1.00 19.78 C +ATOM 426 C ARG A 447 51.608 99.380 24.011 1.00 19.42 C +ATOM 427 O ARG A 447 52.107 100.496 23.870 1.00 17.44 O +ATOM 428 CB ARG A 447 49.481 99.529 22.689 1.00 21.82 C +ATOM 429 CG ARG A 447 49.502 98.376 21.710 1.00 29.62 C +ATOM 430 CD ARG A 447 48.851 98.730 20.376 1.00 31.19 C +ATOM 431 NE ARG A 447 47.428 99.073 20.472 1.00 30.45 N +ATOM 432 CZ ARG A 447 46.427 98.243 20.178 1.00 30.88 C +ATOM 433 NH1 ARG A 447 46.687 97.001 19.787 1.00 30.02 N +ATOM 434 NH2 ARG A 447 45.168 98.679 20.183 1.00 26.32 N +ATOM 435 N ALA A 448 52.347 98.297 24.206 1.00 17.43 N +ATOM 436 CA ALA A 448 53.798 98.353 24.178 1.00 15.79 C +ATOM 437 C ALA A 448 54.318 98.989 22.889 1.00 16.31 C +ATOM 438 O ALA A 448 55.266 99.771 22.924 1.00 17.69 O +ATOM 439 CB ALA A 448 54.373 96.945 24.329 1.00 16.65 C +ATOM 440 N ALA A 449 53.685 98.666 21.762 1.00 13.73 N +ATOM 441 CA ALA A 449 54.100 99.174 20.457 1.00 16.36 C +ATOM 442 C ALA A 449 54.001 100.697 20.309 1.00 19.16 C +ATOM 443 O ALA A 449 54.694 101.289 19.479 1.00 20.23 O +ATOM 444 CB ALA A 449 53.299 98.484 19.349 1.00 15.52 C +ATOM 445 N ASP A 450 53.144 101.321 21.112 1.00 19.48 N +ATOM 446 CA ASP A 450 52.947 102.766 21.053 1.00 19.98 C +ATOM 447 C ASP A 450 53.927 103.514 21.950 1.00 21.32 C +ATOM 448 O ASP A 450 53.852 104.736 22.095 1.00 23.98 O +ATOM 449 CB ASP A 450 51.505 103.105 21.450 1.00 19.13 C +ATOM 450 CG ASP A 450 50.485 102.534 20.485 1.00 18.79 C +ATOM 451 OD1 ASP A 450 50.839 102.321 19.311 1.00 18.21 O +ATOM 452 OD2 ASP A 450 49.321 102.306 20.888 1.00 20.85 O +ATOM 453 N ASN A 451 54.852 102.780 22.552 1.00 18.41 N +ATOM 454 CA ASN A 451 55.817 103.387 23.444 1.00 16.55 C +ATOM 455 C ASN A 451 57.175 103.406 22.794 1.00 13.65 C +ATOM 456 O ASN A 451 57.362 102.834 21.729 1.00 14.21 O +ATOM 457 CB ASN A 451 55.862 102.654 24.790 1.00 14.56 C +ATOM 458 CG ASN A 451 54.583 102.831 25.585 1.00 19.32 C +ATOM 459 OD1 ASN A 451 54.323 103.904 26.125 1.00 15.66 O +ATOM 460 ND2 ASN A 451 53.758 101.790 25.631 1.00 18.15 N +ATOM 461 N LYS A 452 58.103 104.127 23.404 1.00 14.23 N +ATOM 462 CA LYS A 452 59.449 104.221 22.875 1.00 14.44 C +ATOM 463 C LYS A 452 60.241 102.995 23.306 1.00 15.79 C +ATOM 464 O LYS A 452 60.340 102.686 24.490 1.00 14.96 O +ATOM 465 CB LYS A 452 60.116 105.492 23.372 1.00 11.04 C +ATOM 466 CG LYS A 452 61.612 105.564 23.157 1.00 17.41 C +ATOM 467 CD LYS A 452 61.979 105.577 21.685 1.00 22.69 C +ATOM 468 CE LYS A 452 63.461 105.876 21.496 1.00 22.34 C +ATOM 469 NZ LYS A 452 63.803 105.823 20.057 1.00 24.57 N +ATOM 470 N SER A 453 60.778 102.277 22.333 1.00 18.15 N +ATOM 471 CA SER A 453 61.564 101.096 22.638 1.00 17.53 C +ATOM 472 C SER A 453 62.982 101.507 22.989 1.00 16.09 C +ATOM 473 O SER A 453 63.659 102.170 22.199 1.00 19.51 O +ATOM 474 CB SER A 453 61.572 100.150 21.449 1.00 16.75 C +ATOM 475 OG SER A 453 62.535 99.134 21.652 1.00 24.36 O +ATOM 476 N LEU A 454 63.431 101.146 24.182 1.00 14.22 N +ATOM 477 CA LEU A 454 64.786 101.487 24.592 1.00 14.90 C +ATOM 478 C LEU A 454 65.785 100.387 24.259 1.00 14.80 C +ATOM 479 O LEU A 454 66.993 100.601 24.332 1.00 16.22 O +ATOM 480 CB LEU A 454 64.831 101.820 26.083 1.00 14.89 C +ATOM 481 CG LEU A 454 64.027 103.063 26.493 1.00 17.20 C +ATOM 482 CD1 LEU A 454 63.992 103.197 28.016 1.00 10.63 C +ATOM 483 CD2 LEU A 454 64.633 104.304 25.856 1.00 11.70 C +ATOM 484 N GLY A 455 65.276 99.219 23.879 1.00 14.73 N +ATOM 485 CA GLY A 455 66.133 98.093 23.540 1.00 14.05 C +ATOM 486 C GLY A 455 65.555 96.790 24.078 1.00 15.34 C +ATOM 487 O GLY A 455 64.476 96.786 24.713 1.00 13.36 O +ATOM 488 N GLN A 456 66.229 95.678 23.784 1.00 12.93 N +ATOM 489 CA GLN A 456 65.789 94.372 24.270 1.00 12.80 C +ATOM 490 C GLN A 456 66.929 93.396 24.337 1.00 13.30 C +ATOM 491 O GLN A 456 67.979 93.599 23.712 1.00 12.62 O +ATOM 492 CB GLN A 456 64.635 93.793 23.437 1.00 14.53 C +ATOM 493 CG GLN A 456 64.971 93.109 22.114 1.00 23.29 C +ATOM 494 CD GLN A 456 63.703 92.589 21.426 1.00 29.80 C +ATOM 495 OE1 GLN A 456 62.597 92.739 21.953 1.00 34.08 O +ATOM 496 NE2 GLN A 456 63.855 91.989 20.257 1.00 29.06 N +ATOM 497 N PHE A 457 66.743 92.368 25.153 1.00 14.97 N +ATOM 498 CA PHE A 457 67.742 91.309 25.329 1.00 13.65 C +ATOM 499 C PHE A 457 66.997 90.070 25.825 1.00 13.62 C +ATOM 500 O PHE A 457 65.842 90.160 26.274 1.00 12.08 O +ATOM 501 CB PHE A 457 68.825 91.735 26.337 1.00 11.87 C +ATOM 502 CG PHE A 457 68.316 91.909 27.742 1.00 8.91 C +ATOM 503 CD1 PHE A 457 67.640 93.070 28.115 1.00 12.90 C +ATOM 504 CD2 PHE A 457 68.489 90.899 28.691 1.00 8.56 C +ATOM 505 CE1 PHE A 457 67.134 93.223 29.423 1.00 11.62 C +ATOM 506 CE2 PHE A 457 67.994 91.034 29.986 1.00 8.11 C +ATOM 507 CZ PHE A 457 67.314 92.200 30.358 1.00 13.83 C +ATOM 508 N ASN A 458 67.645 88.918 25.732 1.00 14.19 N +ATOM 509 CA ASN A 458 67.024 87.667 26.165 1.00 14.76 C +ATOM 510 C ASN A 458 67.722 87.094 27.383 1.00 11.69 C +ATOM 511 O ASN A 458 68.898 87.383 27.640 1.00 9.44 O +ATOM 512 CB ASN A 458 67.137 86.581 25.078 1.00 15.86 C +ATOM 513 CG ASN A 458 66.479 86.963 23.779 1.00 19.81 C +ATOM 514 OD1 ASN A 458 67.007 86.673 22.704 1.00 27.44 O +ATOM 515 ND2 ASN A 458 65.319 87.584 23.854 1.00 22.23 N +ATOM 516 N LEU A 459 66.972 86.309 28.146 1.00 10.65 N +ATOM 517 CA LEU A 459 67.527 85.580 29.277 1.00 11.81 C +ATOM 518 C LEU A 459 67.174 84.131 28.891 1.00 12.42 C +ATOM 519 O LEU A 459 65.999 83.826 28.691 1.00 9.59 O +ATOM 520 CB LEU A 459 66.846 85.945 30.605 1.00 11.29 C +ATOM 521 CG LEU A 459 67.260 85.016 31.768 1.00 10.65 C +ATOM 522 CD1 LEU A 459 68.761 85.094 31.999 1.00 11.16 C +ATOM 523 CD2 LEU A 459 66.503 85.336 33.039 1.00 6.22 C +ATOM 524 N ASP A 460 68.180 83.287 28.661 1.00 14.64 N +ATOM 525 CA ASP A 460 67.912 81.892 28.309 1.00 18.46 C +ATOM 526 C ASP A 460 68.342 80.926 29.426 1.00 18.08 C +ATOM 527 O ASP A 460 68.667 81.349 30.546 1.00 18.20 O +ATOM 528 CB ASP A 460 68.523 81.516 26.925 1.00 22.97 C +ATOM 529 CG ASP A 460 70.047 81.349 26.947 1.00 28.32 C +ATOM 530 OD1 ASP A 460 70.686 81.610 27.988 1.00 35.64 O +ATOM 531 OD2 ASP A 460 70.625 80.929 25.910 1.00 31.91 O +ATOM 532 N GLY A 461 68.247 79.632 29.157 1.00 17.48 N +ATOM 533 CA GLY A 461 68.633 78.640 30.149 1.00 14.64 C +ATOM 534 C GLY A 461 67.545 78.300 31.153 1.00 14.37 C +ATOM 535 O GLY A 461 67.823 77.658 32.173 1.00 13.00 O +ATOM 536 N ILE A 462 66.314 78.745 30.897 1.00 11.24 N +ATOM 537 CA ILE A 462 65.219 78.468 31.805 1.00 9.81 C +ATOM 538 C ILE A 462 64.905 76.972 31.656 1.00 14.99 C +ATOM 539 O ILE A 462 64.709 76.476 30.545 1.00 13.71 O +ATOM 540 CB ILE A 462 63.991 79.350 31.487 1.00 10.90 C +ATOM 541 CG1 ILE A 462 64.380 80.833 31.581 1.00 7.22 C +ATOM 542 CG2 ILE A 462 62.855 79.086 32.476 1.00 5.99 C +ATOM 543 CD1 ILE A 462 63.321 81.764 31.036 1.00 9.22 C +ATOM 544 N ASN A 463 64.951 76.254 32.775 1.00 15.96 N +ATOM 545 CA ASN A 463 64.709 74.811 32.799 1.00 16.40 C +ATOM 546 C ASN A 463 63.254 74.485 32.560 1.00 15.65 C +ATOM 547 O ASN A 463 62.377 75.279 32.905 1.00 16.06 O +ATOM 548 CB ASN A 463 65.158 74.215 34.142 1.00 15.65 C +ATOM 549 CG ASN A 463 66.664 74.314 34.354 1.00 17.94 C +ATOM 550 OD1 ASN A 463 67.121 74.739 35.410 1.00 24.45 O +ATOM 551 ND2 ASN A 463 67.438 73.951 33.340 1.00 11.62 N +ATOM 552 N PRO A 464 62.971 73.297 31.985 1.00 17.97 N +ATOM 553 CA PRO A 464 61.604 72.848 31.693 1.00 16.55 C +ATOM 554 C PRO A 464 60.667 72.951 32.888 1.00 15.79 C +ATOM 555 O PRO A 464 60.966 72.466 33.980 1.00 13.53 O +ATOM 556 CB PRO A 464 61.804 71.400 31.227 1.00 16.73 C +ATOM 557 CG PRO A 464 63.151 71.016 31.789 1.00 17.77 C +ATOM 558 CD PRO A 464 63.945 72.265 31.589 1.00 16.44 C +ATOM 559 N ALA A 465 59.538 73.621 32.675 1.00 15.68 N +ATOM 560 CA ALA A 465 58.559 73.831 33.736 1.00 13.01 C +ATOM 561 C ALA A 465 57.234 74.257 33.153 1.00 11.36 C +ATOM 562 O ALA A 465 57.167 74.726 32.013 1.00 11.74 O +ATOM 563 CB ALA A 465 59.048 74.910 34.701 1.00 12.79 C +ATOM 564 N PRO A 466 56.145 74.023 33.890 1.00 9.53 N +ATOM 565 CA PRO A 466 54.845 74.429 33.375 1.00 10.46 C +ATOM 566 C PRO A 466 54.871 75.952 33.215 1.00 13.60 C +ATOM 567 O PRO A 466 55.627 76.643 33.900 1.00 15.01 O +ATOM 568 CB PRO A 466 53.897 74.027 34.502 1.00 10.38 C +ATOM 569 CG PRO A 466 54.561 72.841 35.092 1.00 10.19 C +ATOM 570 CD PRO A 466 56.002 73.249 35.138 1.00 11.09 C +ATOM 571 N ARG A 467 54.061 76.472 32.310 1.00 11.58 N +ATOM 572 CA ARG A 467 53.988 77.909 32.098 1.00 14.67 C +ATOM 573 C ARG A 467 53.558 78.601 33.405 1.00 14.39 C +ATOM 574 O ARG A 467 52.734 78.067 34.168 1.00 12.28 O +ATOM 575 CB ARG A 467 53.007 78.201 30.950 1.00 15.27 C +ATOM 576 CG ARG A 467 52.027 79.319 31.186 1.00 26.52 C +ATOM 577 CD ARG A 467 50.714 78.794 31.708 1.00 32.97 C +ATOM 578 NE ARG A 467 49.671 79.819 31.745 1.00 38.01 N +ATOM 579 CZ ARG A 467 49.172 80.440 30.676 1.00 39.71 C +ATOM 580 NH1 ARG A 467 49.618 80.168 29.453 1.00 40.17 N +ATOM 581 NH2 ARG A 467 48.193 81.318 30.830 1.00 43.12 N +ATOM 582 N GLY A 468 54.154 79.754 33.691 1.00 12.30 N +ATOM 583 CA GLY A 468 53.780 80.487 34.886 1.00 13.22 C +ATOM 584 C GLY A 468 54.484 80.068 36.161 1.00 13.24 C +ATOM 585 O GLY A 468 54.252 80.643 37.226 1.00 16.18 O +ATOM 586 N MET A 469 55.357 79.074 36.070 1.00 13.95 N +ATOM 587 CA MET A 469 56.066 78.613 37.248 1.00 9.80 C +ATOM 588 C MET A 469 57.419 79.270 37.432 1.00 7.30 C +ATOM 589 O MET A 469 57.776 79.628 38.560 1.00 11.24 O +ATOM 590 CB MET A 469 56.210 77.090 37.235 1.00 14.57 C +ATOM 591 CG MET A 469 54.886 76.349 37.252 1.00 11.74 C +ATOM 592 SD MET A 469 53.964 76.624 38.773 1.00 16.63 S +ATOM 593 CE MET A 469 55.032 75.788 40.004 1.00 16.22 C +ATOM 594 N PRO A 470 58.197 79.451 36.344 1.00 6.43 N +ATOM 595 CA PRO A 470 59.512 80.084 36.498 1.00 6.36 C +ATOM 596 C PRO A 470 59.396 81.471 37.126 1.00 7.96 C +ATOM 597 O PRO A 470 58.376 82.144 36.964 1.00 8.42 O +ATOM 598 CB PRO A 470 60.020 80.182 35.058 1.00 2.01 C +ATOM 599 CG PRO A 470 59.389 79.016 34.407 1.00 6.74 C +ATOM 600 CD PRO A 470 57.981 79.049 34.942 1.00 2.87 C +ATOM 601 N GLN A 471 60.427 81.878 37.854 1.00 8.89 N +ATOM 602 CA GLN A 471 60.474 83.192 38.501 1.00 9.20 C +ATOM 603 C GLN A 471 61.597 84.033 37.899 1.00 8.16 C +ATOM 604 O GLN A 471 62.773 83.866 38.237 1.00 10.02 O +ATOM 605 CB GLN A 471 60.717 83.039 39.995 1.00 9.60 C +ATOM 606 CG GLN A 471 59.567 82.423 40.734 1.00 10.12 C +ATOM 607 CD GLN A 471 59.960 82.060 42.130 1.00 13.38 C +ATOM 608 OE1 GLN A 471 60.435 82.909 42.887 1.00 11.80 O +ATOM 609 NE2 GLN A 471 59.823 80.787 42.473 1.00 13.04 N +TER +ATOM 1586 N ASN B 1 50.916 87.960 38.874 1.00 44.00 N +ATOM 1587 CA ASN B 1 51.409 86.848 38.000 1.00 43.84 C +ATOM 1588 C ASN B 1 51.328 87.322 36.535 1.00 42.11 C +ATOM 1589 O ASN B 1 50.291 87.181 35.873 1.00 44.48 O +ATOM 1590 CB ASN B 1 50.546 85.588 38.191 1.00 46.01 C +ATOM 1591 CG ASN B 1 50.629 85.004 39.602 1.00 45.80 C +ATOM 1592 OD1 ASN B 1 51.524 84.210 39.887 1.00 44.67 O +ATOM 1593 ND2 ASN B 1 49.735 85.350 40.509 1.00 46.09 N +ATOM 1594 N ARG B 2 52.433 87.890 36.064 1.00 35.57 N +ATOM 1595 CA ARG B 2 52.535 88.441 34.691 1.00 29.49 C +ATOM 1596 C ARG B 2 53.571 87.642 33.875 1.00 23.83 C +ATOM 1597 O ARG B 2 54.701 87.412 34.329 1.00 20.77 O +ATOM 1598 CB ARG B 2 52.938 89.913 34.774 1.00 32.62 C +ATOM 1599 CG ARG B 2 52.247 90.788 33.732 1.00 37.00 C +ATOM 1600 CD ARG B 2 50.750 91.002 33.987 1.00 39.40 C +ATOM 1601 NE ARG B 2 50.110 91.674 32.852 1.00 45.26 N +ATOM 1602 CZ ARG B 2 48.830 92.052 32.796 1.00 43.75 C +ATOM 1603 NH1 ARG B 2 47.998 91.839 33.821 1.00 46.56 N +ATOM 1604 NH2 ARG B 2 48.287 92.657 31.730 1.00 38.31 N +ATOM 1605 N LEU B 3 53.154 87.253 32.671 1.00 20.24 N +ATOM 1606 CA LEU B 3 53.957 86.385 31.774 1.00 16.52 C +ATOM 1607 C LEU B 3 54.680 87.156 30.650 1.00 18.18 C +ATOM 1608 O LEU B 3 54.230 88.217 30.195 1.00 19.10 O +ATOM 1609 CB LEU B 3 53.047 85.356 31.102 1.00 16.15 C +ATOM 1610 CG LEU B 3 52.039 84.721 32.065 1.00 19.50 C +ATOM 1611 CD1 LEU B 3 51.282 83.547 31.437 1.00 14.28 C +ATOM 1612 CD2 LEU B 3 52.692 84.170 33.335 1.00 15.93 C +ATOM 1613 N LEU B 4 55.792 86.554 30.231 1.00 16.47 N +ATOM 1614 CA LEU B 4 56.663 87.085 29.164 1.00 19.43 C +ATOM 1615 C LEU B 4 56.831 86.065 28.033 1.00 23.19 C +ATOM 1616 O LEU B 4 56.990 84.860 28.276 1.00 22.82 O +ATOM 1617 CB LEU B 4 58.079 87.341 29.693 1.00 19.12 C +ATOM 1618 CG LEU B 4 58.180 88.456 30.733 1.00 17.73 C +ATOM 1619 CD1 LEU B 4 59.559 88.501 31.405 1.00 12.55 C +ATOM 1620 CD2 LEU B 4 57.957 89.847 30.140 1.00 17.88 C +ATOM 1621 N LEU B 5 56.802 86.577 26.816 1.00 24.60 N +ATOM 1622 CA LEU B 5 56.996 85.756 25.610 1.00 28.12 C +ATOM 1623 C LEU B 5 58.500 85.546 25.375 1.00 29.59 C +ATOM 1624 O LEU B 5 59.340 86.110 26.084 1.00 25.36 O +ATOM 1625 CB LEU B 5 56.427 86.462 24.374 1.00 28.78 C +ATOM 1626 CG LEU B 5 54.953 86.856 24.493 1.00 34.00 C +ATOM 1627 CD1 LEU B 5 54.418 87.505 23.212 1.00 39.31 C +ATOM 1628 CD2 LEU B 5 54.035 85.668 24.776 1.00 35.03 C +ATOM 1629 N THR B 6 58.789 84.739 24.375 1.00 36.94 N +ATOM 1630 CA THR B 6 60.168 84.413 23.938 1.00 46.93 C +ATOM 1631 C THR B 6 60.429 84.992 22.530 1.00 53.45 C +ATOM 1632 O THR B 6 60.035 84.497 21.525 1.00 55.77 O +ATOM 1633 CB THR B 6 60.274 82.890 23.673 1.00 47.77 C +ATOM 1634 OG1 THR B 6 59.175 82.194 24.254 1.00 50.02 O +ATOM 1635 CG2 THR B 6 61.554 82.237 24.171 1.00 47.99 C +ATOM 1636 N GLY B 7 61.060 86.100 22.224 1.00 57.31 N +ATOM 1637 CA GLY B 7 61.287 86.364 20.727 1.00 59.28 C +ATOM 1638 C GLY B 7 62.799 86.350 20.621 1.00 61.25 C +ATOM 1639 O GLY B 7 63.375 85.252 20.478 1.00 61.03 O +ATOM 1640 OXT GLY B 7 62.159 83.147 19.227 1.00 65.40 O diff --git a/ctest/1dkz_cut_unres.pdb b/ctest/1dkz_cut_unres.pdb new file mode 100644 index 0000000..19f136b --- /dev/null +++ b/ctest/1dkz_cut_unres.pdb @@ -0,0 +1,277 @@ +REMARK 1DKZ 1st domain with substrate ENERGY -3.32121E+02 +SHEET 1 B1 2 VAL 37 THR 40 0 +SHEET 2 B1 2 ASN 85 LEU 88 1 N ASN 85 O VAL 37 +SHEET 1 B2 2 ASP 5 THR 7 0 +SHEET 2 B2 2 THR 28 ILE 30 -1 N ILE 30 O ASP 5 +SHEET 1 B3 2 LEU 9 LEU 11 0 +SHEET 2 B3 2 ALA 25 ASN 27 -1 N ASN 27 O LEU 9 +SHEET 1 B4 2 SER 10 GLU 14 0 +SHEET 2 B4 2 HIS 51 GLY 55 -1 N GLY 55 O SER 10 +SHEET 1 B5 2 GLY 12 THR 15 0 +SHEET 2 B5 2 VAL 19 THR 22 -1 N THR 22 O GLY 12 +SHEET 1 B6 2 SER 46 HIS 51 0 +SHEET 2 B6 2 GLN 68 GLY 73 -1 N GLY 73 O SER 46 +ATOM 1 CA VAL A 1 -1.453 -1.710 -3.275 0.000 +ATOM 2 CB VAL A 1 -2.904 -1.873 -3.572 0.000 +ATOM 3 CA LEU A 2 -0.107 -2.245 -6.784 0.000 +ATOM 4 CB LEU A 2 1.932 -1.838 -6.677 0.000 +ATOM 5 CA LEU A 3 -3.268 -4.155 -7.656 0.000 +ATOM 6 CB LEU A 3 -3.198 -5.880 -8.109 0.000 +ATOM 7 CA LEU A 4 -5.271 -0.916 -7.604 0.000 +ATOM 8 CB LEU A 4 -5.656 1.061 -7.097 0.000 +ATOM 9 CA ASP A 5 -7.662 -2.034 -10.362 0.000 +ATOM 10 CB ASP A 5 -7.037 -3.950 -10.134 0.000 +ATOM 11 CA VAL A 6 -10.077 0.814 -9.307 0.000 +ATOM 12 CB VAL A 6 -9.960 2.239 -8.912 0.000 +ATOM 13 CA THR A 7 -13.459 0.219 -10.944 0.000 +ATOM 14 CB THR A 7 -14.046 -0.472 -9.773 0.000 +ATOM 15 CA PRO A 8 -15.282 3.599 -11.068 0.000 +ATOM 16 CB PRO A 8 -13.959 3.984 -11.417 0.000 +ATOM 17 CA LEU A 9 -18.745 4.063 -12.558 0.000 +ATOM 18 CB LEU A 9 -19.601 3.660 -14.415 0.000 +ATOM 19 CA SER A 10 -20.656 1.052 -11.302 0.000 +ATOM 20 CB SER A 10 -21.314 0.405 -12.234 0.000 +ATOM 21 CA LEU A 11 -17.815 -1.126 -12.705 0.000 +ATOM 22 CB LEU A 11 -16.385 0.030 -13.685 0.000 +ATOM 23 CA GLY A 12 -19.262 -4.650 -12.963 0.000 +ATOM 24 CA ILE A 13 -18.391 -8.425 -13.473 0.000 +ATOM 25 CB ILE A 13 -18.483 -9.591 -11.966 0.000 +ATOM 26 CA GLU A 14 -19.687 -8.923 -17.105 0.000 +ATOM 27 CB GLU A 14 -18.340 -10.472 -18.983 0.000 +ATOM 28 CA THR A 15 -20.450 -12.604 -16.684 0.000 +ATOM 29 CB THR A 15 -20.554 -12.534 -15.219 0.000 +ATOM 30 CA MET A 16 -23.404 -14.645 -17.910 0.000 +ATOM 31 CB MET A 16 -24.566 -16.674 -17.032 0.000 +ATOM 32 CA GLY A 17 -21.668 -14.295 -21.258 0.000 +ATOM 33 CA GLY A 18 -22.155 -10.509 -20.998 0.000 +ATOM 34 CA VAL A 19 -25.091 -10.548 -18.438 0.000 +ATOM 35 CB VAL A 19 -25.950 -11.732 -18.703 0.000 +ATOM 36 CA MET A 20 -23.745 -8.842 -15.255 0.000 +ATOM 37 CB MET A 20 -22.472 -6.734 -15.609 0.000 +ATOM 38 CA THR A 21 -22.686 -8.793 -11.555 0.000 +ATOM 39 CB THR A 21 -22.618 -10.148 -10.972 0.000 +ATOM 40 CA THR A 22 -21.077 -6.212 -9.188 0.000 +ATOM 41 CB THR A 22 -21.516 -4.876 -8.740 0.000 +ATOM 42 CA LEU A 23 -17.760 -7.660 -7.965 0.000 +ATOM 43 CB LEU A 23 -16.625 -9.139 -7.023 0.000 +ATOM 44 CA ILE A 24 -15.657 -4.736 -9.079 0.000 +ATOM 45 CB ILE A 24 -15.527 -4.499 -10.963 0.000 +ATOM 46 CA ALA A 25 -18.036 -2.240 -7.442 0.000 +ATOM 47 CB ALA A 25 -18.289 -2.455 -6.742 0.000 +ATOM 48 CA LYS A 26 -19.778 1.149 -7.325 0.000 +ATOM 49 CB LYS A 26 -22.728 0.437 -7.805 0.000 +ATOM 50 CA ASN A 27 -16.671 3.274 -6.958 0.000 +ATOM 51 CB ASN A 27 -15.548 4.883 -7.380 0.000 +ATOM 52 CA THR A 28 -14.496 0.454 -5.530 0.000 +ATOM 53 CB THR A 28 -15.474 -0.131 -4.589 0.000 +ATOM 54 CA THR A 29 -11.322 -1.538 -6.081 0.000 +ATOM 55 CB THR A 29 -10.022 -1.223 -5.448 0.000 +ATOM 56 CA ILE A 30 -11.172 -4.710 -8.240 0.000 +ATOM 57 CB ILE A 30 -11.150 -4.404 -10.140 0.000 +ATOM 58 CA PRO A 31 -8.842 -5.660 -5.216 0.000 +ATOM 59 CB PRO A 31 -7.851 -4.814 -5.790 0.000 +ATOM 60 CA THR A 32 -12.097 -5.207 -3.198 0.000 +ATOM 61 CB THR A 32 -13.172 -4.531 -3.964 0.000 +ATOM 62 CA LYS A 33 -13.053 -8.439 -5.081 0.000 +ATOM 63 CB LYS A 33 -10.875 -8.766 -7.235 0.000 +ATOM 64 CA HIS A 34 -16.226 -8.899 -2.914 0.000 +ATOM 65 CB HIS A 34 -17.141 -6.324 -3.062 0.000 +ATOM 66 CA SER A 35 -18.237 -11.906 -4.123 0.000 +ATOM 67 CB SER A 35 -18.134 -13.087 -4.686 0.000 +ATOM 68 CA GLN A 36 -21.198 -11.226 -1.735 0.000 +ATOM 69 CB GLN A 36 -20.795 -8.511 -2.143 0.000 +ATOM 70 CA VAL A 37 -22.758 -14.350 -3.187 0.000 +ATOM 71 CB VAL A 37 -23.605 -15.558 -3.005 0.000 +ATOM 72 CA PHE A 38 -21.893 -13.501 -6.816 0.000 +ATOM 73 CB PHE A 38 -21.412 -10.578 -6.429 0.000 +ATOM 74 CA SER A 39 -22.390 -17.177 -7.720 0.000 +ATOM 75 CB SER A 39 -23.505 -17.837 -7.527 0.000 +ATOM 76 CA THR A 40 -21.045 -19.809 -10.081 0.000 +ATOM 77 CB THR A 40 -20.723 -21.059 -9.363 0.000 +ATOM 78 CA ALA A 41 -23.574 -20.063 -12.895 0.000 +ATOM 79 CB ALA A 41 -23.498 -19.324 -13.132 0.000 +ATOM 80 CA GLU A 42 -23.421 -23.316 -14.816 0.000 +ATOM 81 CB GLU A 42 -23.169 -22.004 -16.482 0.000 +ATOM 82 CA ASP A 43 -24.155 -26.995 -14.326 0.000 +ATOM 83 CB ASP A 43 -25.390 -28.601 -14.445 0.000 +ATOM 84 CA ASN A 44 -21.288 -27.257 -11.865 0.000 +ATOM 85 CB ASN A 44 -19.958 -28.582 -12.574 0.000 +ATOM 86 CA GLN A 45 -19.028 -24.534 -13.403 0.000 +ATOM 87 CB GLN A 45 -19.696 -21.842 -13.289 0.000 +ATOM 88 CA SER A 46 -17.011 -23.508 -10.334 0.000 +ATOM 89 CB SER A 46 -16.822 -23.597 -9.041 0.000 +ATOM 90 CA ALA A 47 -14.161 -22.148 -12.477 0.000 +ATOM 91 CB ALA A 47 -14.222 -22.407 -13.206 0.000 +ATOM 92 CA VAL A 48 -16.358 -19.032 -12.966 0.000 +ATOM 93 CB VAL A 48 -16.826 -18.904 -11.565 0.000 +ATOM 94 CA SER A 49 -14.833 -17.081 -15.949 0.000 +ATOM 95 CB SER A 49 -15.138 -17.536 -17.139 0.000 +ATOM 96 CA ILE A 50 -16.196 -13.533 -16.524 0.000 +ATOM 97 CB ILE A 50 -16.393 -13.508 -14.896 0.000 +ATOM 98 CA HIS A 51 -15.259 -10.067 -17.944 0.000 +ATOM 99 CB HIS A 51 -14.140 -8.537 -19.915 0.000 +ATOM 100 CA VAL A 52 -14.566 -7.213 -15.436 0.000 +ATOM 101 CB VAL A 52 -13.101 -7.162 -15.152 0.000 +ATOM 102 CA LEU A 53 -16.880 -4.450 -16.967 0.000 +ATOM 103 CB LEU A 53 -18.061 -5.511 -18.314 0.000 +ATOM 104 CA GLN A 54 -17.660 -0.720 -17.313 0.000 +ATOM 105 CB GLN A 54 -17.092 1.929 -17.917 0.000 +ATOM 106 CA GLY A 55 -21.381 -0.616 -16.418 0.000 +ATOM 107 CA GLU A 56 -23.697 -2.941 -14.427 0.000 +ATOM 108 CB GLU A 56 -24.024 -3.885 -12.551 0.000 +ATOM 109 CA ARG A 57 -26.365 -4.272 -16.832 0.000 +ATOM 110 CB ARG A 57 -24.498 -2.067 -18.680 0.000 +ATOM 111 CA LYS A 58 -27.970 -7.094 -18.812 0.000 +ATOM 112 CB LYS A 58 -28.763 -8.962 -17.025 0.000 +ATOM 113 CA ARG A 59 -26.085 -6.142 -21.980 0.000 +ATOM 114 CB ARG A 59 -27.098 -4.531 -24.830 0.000 +ATOM 115 CA ALA A 60 -22.946 -5.294 -19.961 0.000 +ATOM 116 CB ALA A 60 -22.942 -6.026 -19.693 0.000 +ATOM 117 CA ALA A 61 -21.096 -6.516 -23.015 0.000 +ATOM 118 CB ALA A 61 -20.822 -7.204 -23.250 0.000 +ATOM 119 CA ASP A 62 -22.413 -3.298 -24.631 0.000 +ATOM 120 CB ASP A 62 -23.736 -2.987 -23.122 0.000 +ATOM 121 CA ASN A 63 -20.130 -1.329 -22.308 0.000 +ATOM 122 CB ASN A 63 -20.501 -2.163 -20.519 0.000 +ATOM 123 CA LYS A 64 -16.399 -1.126 -21.591 0.000 +ATOM 124 CB LYS A 64 -14.327 0.039 -20.297 0.000 +ATOM 125 CA SER A 65 -15.504 -4.847 -21.005 0.000 +ATOM 126 CB SER A 65 -15.876 -5.228 -22.203 0.000 +ATOM 127 CA LEU A 66 -12.126 -4.616 -19.183 0.000 +ATOM 128 CB LEU A 66 -12.711 -3.350 -17.630 0.000 +ATOM 129 CA GLY A 67 -10.371 -7.975 -18.688 0.000 +ATOM 130 CA GLN A 68 -11.098 -11.227 -16.806 0.000 +ATOM 131 CB GLN A 68 -11.795 -13.905 -17.010 0.000 +ATOM 132 CA PHE A 69 -12.783 -12.134 -13.477 0.000 +ATOM 133 CB PHE A 69 -13.267 -9.980 -11.459 0.000 +ATOM 134 CA ASN A 70 -11.735 -15.827 -13.363 0.000 +ATOM 135 CB ASN A 70 -10.770 -17.575 -13.517 0.000 +ATOM 136 CA LEU A 71 -13.694 -16.622 -10.146 0.000 +ATOM 137 CB LEU A 71 -14.731 -15.230 -8.982 0.000 +ATOM 138 CA ASP A 72 -12.151 -20.050 -9.315 0.000 +ATOM 139 CB ASP A 72 -10.253 -19.574 -9.845 0.000 +ATOM 140 CA GLY A 73 -14.470 -20.732 -6.339 0.000 +ATOM 141 CA ILE A 74 -18.265 -20.688 -5.620 0.000 +ATOM 142 CB ILE A 74 -19.069 -18.955 -5.565 0.000 +ATOM 143 CA ASN A 75 -20.642 -23.661 -5.571 0.000 +ATOM 144 CB ASN A 75 -20.174 -24.194 -3.695 0.000 +ATOM 145 CA PRO A 76 -22.944 -24.799 -8.392 0.000 +ATOM 146 CB PRO A 76 -22.699 -25.996 -7.666 0.000 +ATOM 147 CA ALA A 77 -26.095 -22.868 -9.184 0.000 +ATOM 148 CB ALA A 77 -25.839 -22.134 -9.095 0.000 +ATOM 149 CA PRO A 78 -28.813 -22.490 -11.812 0.000 +ATOM 150 CB PRO A 78 -29.557 -23.176 -10.813 0.000 +ATOM 151 CA ARG A 79 -27.722 -18.929 -12.407 0.000 +ATOM 152 CB ARG A 79 -28.049 -16.171 -14.385 0.000 +ATOM 153 CA GLY A 80 -27.848 -18.193 -8.638 0.000 +ATOM 154 CA MET A 81 -26.917 -19.675 -5.247 0.000 +ATOM 155 CB MET A 81 -28.120 -21.363 -5.688 0.000 +ATOM 156 CA PRO A 82 -23.544 -20.636 -3.689 0.000 +ATOM 157 CB PRO A 82 -23.406 -21.224 -4.976 0.000 +ATOM 158 CA GLN A 83 -20.719 -18.825 -1.892 0.000 +ATOM 159 CB GLN A 83 -19.546 -16.326 -1.595 0.000 +TER +ATOM 160 CA ASN B 1 -27.604 -13.231 -5.657 0.000 +ATOM 161 CB ASN B 1 -29.388 -12.377 -5.991 0.000 +ATOM 162 CA ARG B 2 -25.919 -12.951 -9.077 0.000 +ATOM 163 CB ARG B 2 -26.217 -10.466 -11.431 0.000 +ATOM 164 CA LEU B 3 -24.068 -15.184 -11.618 0.000 +ATOM 165 CB LEU B 3 -24.504 -13.935 -13.223 0.000 +ATOM 166 CA LEU B 4 -20.316 -15.681 -12.429 0.000 +ATOM 167 CB LEU B 4 -19.867 -15.354 -10.418 0.000 +ATOM 168 CA LEU B 5 -20.397 -17.985 -15.523 0.000 +ATOM 169 CB LEU B 5 -19.741 -16.763 -17.079 0.000 +ATOM 170 CA THR B 6 -18.507 -20.799 -17.405 0.000 +ATOM 171 CB THR B 6 -19.135 -22.129 -17.204 0.000 +ATOM 172 CA GLY B 7 -17.462 -18.963 -20.609 0.000 +TER +CONECT 1 3 2 +CONECT 3 5 4 +CONECT 5 7 6 +CONECT 7 9 8 +CONECT 9 11 10 +CONECT 11 13 12 +CONECT 13 15 14 +CONECT 15 17 16 +CONECT 17 19 18 +CONECT 19 21 20 +CONECT 21 23 22 +CONECT 23 24 +CONECT 24 26 25 +CONECT 26 28 27 +CONECT 28 30 29 +CONECT 30 32 31 +CONECT 32 33 +CONECT 33 34 +CONECT 34 36 35 +CONECT 36 38 37 +CONECT 38 40 39 +CONECT 40 42 41 +CONECT 42 44 43 +CONECT 44 46 45 +CONECT 46 48 47 +CONECT 48 50 49 +CONECT 50 52 51 +CONECT 52 54 53 +CONECT 54 56 55 +CONECT 56 58 57 +CONECT 58 60 59 +CONECT 60 62 61 +CONECT 62 64 63 +CONECT 64 66 65 +CONECT 66 68 67 +CONECT 68 70 69 +CONECT 70 72 71 +CONECT 72 74 73 +CONECT 74 76 75 +CONECT 76 78 77 +CONECT 78 80 79 +CONECT 80 82 81 +CONECT 82 84 83 +CONECT 84 86 85 +CONECT 86 88 87 +CONECT 88 90 89 +CONECT 90 92 91 +CONECT 92 94 93 +CONECT 94 96 95 +CONECT 96 98 97 +CONECT 98 100 99 +CONECT 100 102 101 +CONECT 102 104 103 +CONECT 104 106 105 +CONECT 106 107 +CONECT 107 109 108 +CONECT 109 111 110 +CONECT 111 113 112 +CONECT 113 115 114 +CONECT 115 117 116 +CONECT 117 119 118 +CONECT 119 121 120 +CONECT 121 123 122 +CONECT 123 125 124 +CONECT 125 127 126 +CONECT 127 129 128 +CONECT 129 130 +CONECT 130 132 131 +CONECT 132 134 133 +CONECT 134 136 135 +CONECT 136 138 137 +CONECT 138 140 139 +CONECT 140 141 +CONECT 141 143 142 +CONECT 143 145 144 +CONECT 145 147 146 +CONECT 147 149 148 +CONECT 149 151 150 +CONECT 151 153 152 +CONECT 153 154 +CONECT 154 156 155 +CONECT 156 158 157 +CONECT 158 159 +CONECT 160 162 161 +CONECT 162 164 163 +CONECT 164 166 165 +CONECT 166 168 167 +CONECT 168 170 169 +CONECT 170 172 171 +ENDMDL diff --git a/ctest/matplotlib_fit_hist.py b/ctest/matplotlib_fit_hist.py index 5a9bf37..754540c 100755 --- a/ctest/matplotlib_fit_hist.py +++ b/ctest/matplotlib_fit_hist.py @@ -10,13 +10,16 @@ from math import sqrt import sys def prob_T(x,a): - g=np.float128(105.) + gg=np.float128(g) + aa=np.float128(10**(-gg-2)*a) Tr=np.float128(300.) - return a * ( x**((g-2)/2) * np.exp( -g*x/(2*Tr) ) ) + return np.exp( np.log(aa) + (gg-2)/2*np.log(x) - gg*x/(2*Tr) ) +# return aa * ( x**((gg-2)/2) * np.exp( -gg*x/(2*Tr) ) ) #x,y= np.loadtxt('1L2Y_L_GB000.stat',usecols=(0,10),skiprows=30,unpack=True) #x,y= np.loadtxt('1L2Y_NH_GB000.stat',usecols=(0,11),skiprows=10000,unpack=True) #x,y= np.loadtxt('1L2Y_B_GB000.stat',usecols=(0,10),skiprows=30,unpack=True) +g=int(sys.argv[2]) if (sys.argv[1] == '1L2Y_NH_GB000.stat' or sys.argv[1] == '1L2Y_NH_GB.stat'): x,y= np.loadtxt(sys.argv[1],usecols=(0,11),skiprows=10000,unpack=True) else: @@ -33,7 +36,7 @@ plt.xlabel('temperature') center = (bin[:-1] + bin[1:]) / 2 #print bin #print center -popt, pcov = curve_fit(prob_T, center, h, p0=10E-107) +popt, pcov = curve_fit(prob_T, center, h) xfine = np.linspace(min(bin), max(bin), 100) #print popt diff --git a/ctest/prota_unres_energy_check.sh b/ctest/prota_unres_energy_check.sh index 473edf9..b0bf3c5 100755 --- a/ctest/prota_unres_energy_check.sh +++ b/ctest/prota_unres_energy_check.sh @@ -66,13 +66,13 @@ elif [ "$1" == "1l2y_micro" ]; then echo 'difference ' `echo "a=${array[0]}-${refe};if(0>a)a*=-1;a"|bc -l` "from reference ave etot ${refe} greater than 5.0" exit 1 elif [ `echo "a=${array[1]};a>0.05"|bc -l` != "0" ]; then - echo 'standard deviation greater than 0.1' + echo 'standard deviation greater than 0.05' exit 1 else exit 0 fi elif [ "$1" == "1L2Y_L" ] || [ "$1" == "1L2Y_NH" ]; then - chi2=`./matplotlib_fit_hist.py $file_stat` + chi2=`./matplotlib_fit_hist.py $file_stat 111` echo 'Chi2 for fitting theoretical temperature distribution ' ${chi2} echo "`pwd`/${file_stat}.png" @@ -83,7 +83,7 @@ elif [ "$1" == "1L2Y_L" ] || [ "$1" == "1L2Y_NH" ]; then exit 0 fi elif [ "$1" == "1L2Y_B" ]; then - chi2=`./matplotlib_fit_hist.py $file_stat` + chi2=`./matplotlib_fit_hist.py $file_stat 111` echo 'Chi2 for fitting theoretical temperature distribution ' ${chi2} echo "`pwd`/${file_stat}.png" @@ -111,6 +111,66 @@ elif [ "$1" == "1L2Y_remd" ]; then else exit 0 fi + +elif [ "$1" == "1DKZcut-ber" ]; then + chi2=`./matplotlib_fit_hist.py $file_stat 519` + echo 'Chi2 for fitting theoretical temperature distribution ' ${chi2} + echo "`pwd`/${file_stat}.png" + + if [ `echo "a=${chi2};a>0.01"|bc -l` != "0" ]; then + echo 'chi2 greater than 0.01' + exit 1 + else + exit 0 + fi + +elif [ "$1" == "1DKZcut-lang" ]; then + chi2=`./matplotlib_fit_hist.py $file_stat 519` + echo 'Chi2 for fitting theoretical temperature distribution ' ${chi2} + echo "`pwd`/${file_stat}.png" + + if [ `echo "a=${chi2};a>0.001"|bc -l` != "0" ]; then + echo 'chi2 greater than 0.001' + exit 1 + else + exit 0 + fi + +elif [ "$1" == "1DKZcut-min" ]; then + extremediff="10.0" # extreme energy difference, comething went terribly wrong + expectenergy="332.1213" # - expected total energy + cutoffdiff="3.0" # energy cutoff variation - more then this rises warning + + sumsl_return=`grep SUMSL $file|awk '{print $4}'` + echo 'SUMSL return code' $sumsl_return + if [ "$sumsl_return" != "4" ]; then + echo 'ERROR = SUMSL return code' $sumsl_return 'is not 4' + echo 'but not failing this test, it is known problem with esccor' +# exit 1 + fi + +elif [ "$1" == "1DKZcut-ene" ]; then + extremediff="10000.0" # extreme energy difference, comething went terribly wrong + expectenergy="-452.4430" # - expected total energy + cutoffdiff="0.01" # energy cutoff variation - more then this rises warning + +elif [ "$1" == "1DKZcut-micro" ]; then + refe="-173.573" + stat=`awk '{if ( $1 != "#" ) {n++;a=a+$5;a2=a2+$5^2}}END{print a/n,sqrt((a2-a^2/n)/n)}' $file_stat` + array=(${stat// / }) + echo 'average total energy ' ${array[0]} + echo 'standard deviation ' ${array[1]} + if [ `echo "a=${array[0]}-(${refe});if(0>a)a*=-1;a>5.0"|bc -l` != "0" ]; then + echo 'difference ' `echo "a=${array[0]}-${refe};if(0>a)a*=-1;a"|bc -l` "from reference ave etot ${refe} greater than 5.0" + exit 1 + elif [ `echo "a=${array[1]};a>0.05"|bc -l` != "0" ]; then + echo 'standard deviation greater than 0.05' + exit 1 + else + exit 0 + fi + + else exit 1 diff --git a/source/unres/src_MD-M/CMakeLists.txt b/source/unres/src_MD-M/CMakeLists.txt index 52a288e..28bdae4 100644 --- a/source/unres/src_MD-M/CMakeLists.txt +++ b/source/unres/src_MD-M/CMakeLists.txt @@ -435,6 +435,26 @@ FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_remd.inp DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) +FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1dkz_cut.pdb + DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) + +FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1dkz_cut_unres.pdb + DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) + +FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-ber.inp + DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) + +FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-ene.inp + DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) + +FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-lang.inp + DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) + +FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-micro.inp + DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) + +FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-min.inp + DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres_energy_check.sh DESTINATION ${CMAKE_CURRENT_BINARY_DIR} @@ -552,6 +572,11 @@ if(NOT UNRES_WITH_MPI) #no NH in MD-M # add_test(NAME UNRES_M_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_NH 1 ) add_test(NAME UNRES_M_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_B 1 ) + add_test(NAME UNRES_M_multi_ene COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-ene 1 ) + add_test(NAME UNRES_M_multi_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-min 1 ) + add_test(NAME UNRES_M_multi_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-micro 1 ) + add_test(NAME UNRES_M_multi_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-ber 1 ) + add_test(NAME UNRES_M_multi_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-lang 1 ) endif(UNRES_MD_FF STREQUAL "E0LL2Y") else(NOT UNRES_WITH_MPI) @@ -580,6 +605,13 @@ else(NOT UNRES_WITH_MPI) # add_test(NAME UNRES_M_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_NH 2 2 ) add_test(NAME UNRES_M_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_B 2 2 ) add_test(NAME UNRES_M_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_remd 1 8 ) + add_test(NAME UNRES_M_multi_ene COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ene 2 2 ) + add_test(NAME UNRES_M_multi_ene1 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ene 1 1 ) + add_test(NAME UNRES_M_multi_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-min 2 2 ) + add_test(NAME UNRES_M_multi_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-micro 2 2 ) + add_test(NAME UNRES_M_multi_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ber 2 2 ) + add_test(NAME UNRES_M_multi_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-lang 2 2 ) + endif(UNRES_MD_FF STREQUAL "E0LL2Y") endif(NOT UNRES_WITH_MPI) -- 1.7.9.5