ctest multichain protein-peptide complex

diff --git a/ctest/1DKZcut-ber.inp b/ctest/1DKZcut-ber.inp
new file mode 100644 (file)
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 (file)
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 (file)
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 (file)
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 (file)
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 (file)
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 (file)
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 (executable)
--- 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 (executable)
--- 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  "<DartMeasurementFile name=\"Temperature distribution $1\" type=\"image/png\">`pwd`/${file_stat}.png</DartMeasurementFile>"
  
@@ -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  "<DartMeasurementFile name=\"Temperature distribution $1\" type=\"image/png\">`pwd`/${file_stat}.png</DartMeasurementFile>"
  
@@ -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  "<DartMeasurementFile name=\"Temperature distribution $1\" type=\"image/png\">`pwd`/${file_stat}.png</DartMeasurementFile>"
+ 
+ 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  "<DartMeasurementFile name=\"Temperature distribution $1\" type=\"image/png\">`pwd`/${file_stat}.png</DartMeasurementFile>"
+ 
+ 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 (file)
--- 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)