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***  without_ca_sim3  ***

elNémo ID: 21010710072260475

Job options:

ID        	=	 21010710072260475
JOBID     	=	 without_ca_sim3
USERID    	=	 unknown
PRIVAT    	=	 0

NMODES    	=	 5
DQMIN     	=	 -100
DQMAX     	=	 100
DQSTEP    	=	 20
DOGRAPHS  	=	 on

DOPROJMODS	=	 0
DORMSD    	=	 0

NRBL      	=	 0
CUTOFF    	=	 0
CAONLY    	=	 0


Input data for this run:

HEADER without_ca_sim3

TITLE     Protein in water t=   0.00000 step= 0
REMARK    THIS IS A SIMULATION BOX
CRYST1   80.397   80.397   80.397  60.00  60.00  90.00 P 1           1
MODEL        1
ATOM      5  CA  ALA A   2      54.970  63.090   9.120  1.00  0.00           C
ATOM     15  CA  CYS A   3      55.240  61.740  12.650  1.00  0.00           C
ATOM     34  CA  PRO A   4      58.900  61.690  14.080  1.00  0.00           C
ATOM     40  CA  LEU A   5      57.770  61.060  17.770  1.00  0.00           C
ATOM     59  CA  GLU A   6      57.420  57.450  16.810  1.00  0.00           C
ATOM     74  CA  LYS A   7      61.230  57.070  16.160  1.00  0.00           C
ATOM     96  CA  ALA A   8      62.180  59.110  19.070  1.00  0.00           C
ATOM    106  CA  LEU A   9      60.020  56.520  21.150  1.00  0.00           C
ATOM    125  CA  ASP A  10      61.960  53.680  19.430  1.00  0.00           C
ATOM    137  CA  VAL A  11      65.430  55.380  20.130  1.00  0.00           C
ATOM    153  CA  MET A  12      64.510  55.300  23.890  1.00  0.00           C
ATOM    170  CA  VAL A  13      64.030  51.490  23.660  1.00  0.00           C
ATOM    186  CA  SER A  14      66.670  50.390  21.190  1.00  0.00           C
ATOM    197  CA  THR A  15      69.680  52.390  22.670  1.00  0.00           C
ATOM    211  CA  PHE A  16      68.870  50.710  26.050  1.00  0.00           C
ATOM    231  CA  HIS A  17      68.670  47.310  24.220  1.00  0.00           C
ATOM    248  CA  LYS A  18      72.330  48.060  23.040  1.00  0.00           C
ATOM    270  CA  TYR A  19      73.480  48.840  26.600  1.00  0.00           C
ATOM    291  CA  SER A  20      71.710  45.580  27.740  1.00  0.00           C
ATOM    302  CA  GLY A  21      74.090  43.990  25.090  1.00  0.00           C
ATOM    309  CA  LYS A  22      76.850  44.230  27.840  1.00  0.00           C
ATOM    331  CA  GLU A  23      75.330  41.750  30.290  1.00  0.00           C
ATOM    346  CA  GLY A  24      71.850  40.280  29.610  1.00  0.00           C
ATOM    353  CA  ASP A  25      68.970  41.990  31.470  1.00  0.00           C
ATOM    365  CA  LYS A  26      66.270  44.160  29.820  1.00  0.00           C
ATOM    387  CA  PHE A  27      63.140  43.450  31.940  1.00  0.00           C
ATOM    407  CA  LYS A  28      65.100  45.430  34.690  1.00  0.00           C
ATOM    429  CA  LEU A  29      68.330  47.510  34.930  1.00  0.00           C
ATOM    448  CA  ASN A  30      70.560  48.120  38.050  1.00  0.00           C
ATOM    462  CA  LYS A  31      70.580  51.750  39.450  1.00  0.00           C
ATOM    484  CA  SER A  32      74.420  51.750  39.500  1.00  0.00           C
ATOM    495  CA  GLU A  33      74.470  51.200  35.660  1.00  0.00           C
ATOM    510  CA  LEU A  34      72.660  54.560  35.010  1.00  0.00           C
ATOM    529  CA  LYS A  35      75.990  56.340  35.710  1.00  0.00           C
ATOM    551  CA  GLU A  36      77.760  54.270  33.040  1.00  0.00           C
ATOM    566  CA  LEU A  37      74.860  54.460  30.530  1.00  0.00           C
ATOM    585  CA  LEU A  38      74.650  58.320  30.940  1.00  0.00           C
ATOM    604  CA  THR A  39      78.520  58.760  30.600  1.00  0.00           C
ATOM    618  CA  ARG A  40      78.420  56.990  27.050  1.00  0.00           C
ATOM    642  CA  GLU A  41      75.080  58.210  25.730  1.00  0.00           C
ATOM    657  CA  LEU A  42      75.280  61.880  26.950  1.00  0.00           C
ATOM    684  CA  PRO A  43      79.030  62.550  27.710  1.00  0.00           C
ATOM    690  CA  SER A  44      80.920  65.910  27.240  1.00  0.00           C
ATOM    701  CA  PHE A  45      78.360  67.650  24.970  1.00  0.00           C
ATOM    721  CA  LEU A  46      75.950  67.530  27.960  1.00  0.00           C
ATOM    740  CA  GLY A  47      78.840  67.180  30.490  1.00  0.00           C
ATOM    747  CA  LYS A  48      80.330  70.420  28.800  1.00  0.00           C
ATOM    769  CA  ARG A  49      80.320  73.440  31.220  1.00  0.00           C
ATOM    793  CA  THR A  50      76.650  74.590  31.930  1.00  0.00           C
ATOM    807  CA  ASP A  51      75.200  73.650  35.500  1.00  0.00           C
ATOM    819  CA  GLU A  52      78.070  71.130  36.420  1.00  0.00           C
ATOM    834  CA  ALA A  53      76.480  70.280  39.850  1.00  0.00           C
ATOM    844  CA  ALA A  54      73.530  68.620  38.050  1.00  0.00           C
ATOM    854  CA  PHE A  55      76.010  65.830  37.280  1.00  0.00           C
ATOM    874  CA  GLN A  56      76.790  65.610  41.070  1.00  0.00           C
ATOM    891  CA  LYS A  57      73.060  65.750  41.920  1.00  0.00           C
ATOM    913  CA  LEU A  58      72.210  62.870  39.400  1.00  0.00           C
ATOM    932  CA  MET A  59      74.950  60.680  41.030  1.00  0.00           C
ATOM    949  CA  SER A  60      73.600  61.660  44.590  1.00  0.00           C
ATOM    960  CA  ASN A  61      70.240  60.540  43.120  1.00  0.00           C
ATOM    974  CA  LEU A  62      71.950  56.920  43.210  1.00  0.00           C
ATOM    993  CA  ASP A  63      73.310  57.580  46.760  1.00  0.00           C
ATOM   1005  CA  SER A  64      69.920  59.090  48.050  1.00  0.00           C
ATOM   1016  CA  ASN A  65      68.170  56.230  50.000  1.00  0.00           C
ATOM   1030  CA  ARG A  66      67.600  52.550  48.680  1.00  0.00           C
ATOM   1054  CA  ASP A  67      68.300  53.010  44.970  1.00  0.00           C
ATOM   1066  CA  ASN A  68      69.020  49.480  43.570  1.00  0.00           C
ATOM   1080  CA  GLU A  69      66.760  48.740  40.410  1.00  0.00           C
ATOM   1095  CA  VAL A  70      65.430  50.820  37.450  1.00  0.00           C
ATOM   1111  CA  ASP A  71      62.010  49.860  36.150  1.00  0.00           C
ATOM   1123  CA  PHE A  72      60.850  51.370  32.740  1.00  0.00           C
ATOM   1143  CA  GLN A  73      59.340  54.490  34.540  1.00  0.00           C
ATOM   1160  CA  GLU A  74      62.460  54.940  36.880  1.00  0.00           C
ATOM   1175  CA  TYR A  75      64.650  55.220  33.740  1.00  0.00           C
ATOM   1196  CA  CYS A  76      61.920  57.680  32.440  1.00  0.00           C
ATOM   1207  CA  VAL A  77      61.810  59.820  35.640  1.00  0.00           C
ATOM   1223  CA  PHE A  78      65.580  60.270  35.500  1.00  0.00           C
ATOM   1243  CA  LEU A  79      65.340  61.140  31.770  1.00  0.00           C
ATOM   1262  CA  SER A  80      62.500  63.610  32.890  1.00  0.00           C
ATOM   1273  CA  CYS A  81      65.030  65.000  35.600  1.00  0.00           C
ATOM   1284  CA  ILE A  82      67.890  65.460  32.980  1.00  0.00           C
ATOM   1303  CA  ALA A  83      65.450  67.130  30.440  1.00  0.00           C
ATOM   1313  CA  MET A  84      63.870  69.380  33.170  1.00  0.00           C
ATOM   1330  CA  MET A  85      67.500  70.340  34.040  1.00  0.00           C
ATOM   1347  CA  CYS A  86      68.040  71.310  30.300  1.00  0.00           C
ATOM   1358  CA  ASN A  87      65.750  70.850  27.220  1.00  0.00           C
ATOM   1372  CA  GLU A  88      65.340  74.350  25.590  1.00  0.00           C
ATOM   1387  CA  PHE A  89      65.130  77.140  28.280  1.00  0.00           C
ATOM   1407  CA  PHE A  90      68.000  79.450  29.160  1.00  0.00           C
ATOM   1427  CA  GLU A  91      66.290  79.230  32.650  1.00  0.00           C
ATOM   1442  CA  GLY A  92      68.420  77.290  35.370  1.00  0.00           C
ATOM   1449  CA  PHE A  93      66.200  74.970  37.350  1.00  0.00           C
ATOM   1477  CA  PRO A  94      66.900  72.850  40.630  1.00  0.00           C
ATOM   1486  CA  ALA B   2      77.150  58.880  16.800  1.00  0.00           C
ATOM   1496  CA  CYS B   3      74.430  59.810  19.320  1.00  0.00           C
ATOM   1515  CA  PRO B   4      70.630  59.350  18.410  1.00  0.00           C
ATOM   1521  CA  LEU B   5      69.080  60.480  21.700  1.00  0.00           C
ATOM   1540  CA  GLU B   6      70.450  64.120  21.340  1.00  0.00           C
ATOM   1555  CA  LYS B   7      67.960  64.540  18.400  1.00  0.00           C
ATOM   1577  CA  ALA B   8      65.180  62.510  20.030  1.00  0.00           C
ATOM   1587  CA  LEU B   9      64.980  65.140  22.870  1.00  0.00           C
ATOM   1606  CA  ASP B  10      64.770  67.970  20.130  1.00  0.00           C
ATOM   1618  CA  VAL B  11      61.770  66.130  18.490  1.00  0.00           C
ATOM   1634  CA  MET B  12      59.990  65.690  21.670  1.00  0.00           C
ATOM   1651  CA  VAL B  13      60.120  69.420  22.720  1.00  0.00           C
ATOM   1667  CA  SER B  14      59.610  70.800  19.120  1.00  0.00           C
ATOM   1678  CA  THR B  15      56.480  68.610  18.560  1.00  0.00           C
ATOM   1692  CA  PHE B  16      55.210  69.830  22.000  1.00  0.00           C
ATOM   1712  CA  HIS B  17      55.950  73.510  20.890  1.00  0.00           C
ATOM   1729  CA  LYS B  18      53.850  72.810  17.770  1.00  0.00           C
ATOM   1751  CA  TYR B  19      51.030  71.850  20.120  1.00  0.00           C
ATOM   1772  CA  SER B  20      51.560  75.270  22.030  1.00  0.00           C
ATOM   1783  CA  GLY B  21      51.540  77.090  18.590  1.00  0.00           C
ATOM   1790  CA  LYS B  22      47.770  76.600  18.110  1.00  0.00           C
ATOM   1812  CA  GLU B  23      47.250  79.330  20.790  1.00  0.00           C
ATOM   1827  CA  GLY B  24      50.730  80.460  21.990  1.00  0.00           C
ATOM   1834  CA  ASP B  25      50.780  79.620  25.780  1.00  0.00           C
ATOM   1846  CA  LYS B  26      53.710  77.530  26.690  1.00  0.00           C
ATOM   1868  CA  PHE B  27      54.830  77.500  30.420  1.00  0.00           C
ATOM   1888  CA  LYS B  28      51.720  75.130  31.010  1.00  0.00           C
ATOM   1910  CA  LEU B  29      49.570  72.770  28.880  1.00  0.00           C
ATOM   1929  CA  ASN B  30      45.780  71.850  29.350  1.00  0.00           C
ATOM   1943  CA  LYS B  31      44.920  68.250  30.530  1.00  0.00           C
ATOM   1965  CA  SER B  32      42.100  68.420  28.020  1.00  0.00           C
ATOM   1976  CA  GLU B  33      44.310  68.970  25.080  1.00  0.00           C
ATOM   1991  CA  LEU B  34      46.110  65.670  26.030  1.00  0.00           C
ATOM   2010  CA  LYS B  35      43.340  63.830  24.020  1.00  0.00           C
ATOM   2032  CA  GLU B  36      44.130  66.010  21.040  1.00  0.00           C
ATOM   2047  CA  LEU B  37      48.050  65.950  21.500  1.00  0.00           C
ATOM   2066  CA  LEU B  38      47.900  62.160  21.590  1.00  0.00           C
ATOM   2085  CA  THR B  39      45.640  61.640  18.500  1.00  0.00           C
ATOM   2099  CA  ARG B  40      47.310  64.440  16.350  1.00  0.00           C
ATOM   2123  CA  GLU B  41      50.760  62.770  16.460  1.00  0.00           C
ATOM   2138  CA  LEU B  42      49.840  59.150  17.070  1.00  0.00           C
ATOM   2165  CA  PRO B  43      46.530  58.180  15.180  1.00  0.00           C
ATOM   2171  CA  SER B  44      46.320  54.750  13.300  1.00  0.00           C
ATOM   2182  CA  PHE B  45      49.880  53.690  14.480  1.00  0.00           C
ATOM   2202  CA  LEU B  46      48.950  53.670  18.160  1.00  0.00           C
ATOM   2221  CA  GLY B  47      45.090  53.370  18.000  1.00  0.00           C
ATOM   2228  CA  LYS B  48      45.300  50.330  15.750  1.00  0.00           C
ATOM   2250  CA  ARG B  49      43.410  47.330  17.240  1.00  0.00           C
ATOM   2274  CA  THR B  50      45.940  46.070  19.980  1.00  0.00           C
ATOM   2288  CA  ASP B  51      44.140  46.860  23.310  1.00  0.00           C
ATOM   2300  CA  GLU B  52      41.320  49.260  22.300  1.00  0.00           C
ATOM   2315  CA  ALA B  53      40.550  50.070  26.000  1.00  0.00           C
ATOM   2325  CA  ALA B  54      43.890  51.650  26.710  1.00  0.00           C
ATOM   2335  CA  PHE B  55      42.820  54.920  25.040  1.00  0.00           C
ATOM   2355  CA  GLN B  56      39.760  54.880  27.410  1.00  0.00           C
ATOM   2372  CA  LYS B  57      42.100  54.330  30.400  1.00  0.00           C
ATOM   2394  CA  LEU B  58      44.240  57.320  29.370  1.00  0.00           C
ATOM   2413  CA  MET B  59      41.000  59.270  28.730  1.00  0.00           C
ATOM   2430  CA  SER B  60      39.710  58.180  32.230  1.00  0.00           C
ATOM   2441  CA  ASN B  61      42.980  59.630  33.840  1.00  0.00           C
ATOM   2455  CA  LEU B  62      41.740  63.060  32.500  1.00  0.00           C
ATOM   2474  CA  ASP B  63      38.370  62.570  34.380  1.00  0.00           C
ATOM   2486  CA  SER B  64      40.290  61.100  37.330  1.00  0.00           C
ATOM   2497  CA  ASN B  65      39.800  63.830  40.020  1.00  0.00           C
ATOM   2511  CA  ARG B  66      41.190  67.560  39.690  1.00  0.00           C
ATOM   2535  CA  ASP B  67      42.820  67.320  36.280  1.00  0.00           C
ATOM   2547  CA  ASN B  68      43.460  70.880  34.990  1.00  0.00           C
ATOM   2561  CA  GLU B  69      47.090  71.500  34.050  1.00  0.00           C
ATOM   2576  CA  VAL B  70      50.240  69.600  32.670  1.00  0.00           C
ATOM   2592  CA  ASP B  71      53.810  70.190  33.800  1.00  0.00           C
ATOM   2604  CA  PHE B  72      56.810  68.750  31.830  1.00  0.00           C
ATOM   2624  CA  GLN B  73      56.900  65.580  34.050  1.00  0.00           C
ATOM   2641  CA  GLU B  74      53.040  65.110  33.750  1.00  0.00           C
ATOM   2656  CA  TYR B  75      53.490  64.650  29.910  1.00  0.00           C
ATOM   2677  CA  CYS B  76      56.450  62.260  30.650  1.00  0.00           C
ATOM   2688  CA  VAL B  77      54.110  60.310  33.050  1.00  0.00           C
ATOM   2704  CA  PHE B  78      51.250  59.990  30.520  1.00  0.00           C
ATOM   2724  CA  LEU B  79      53.910  59.260  27.780  1.00  0.00           C
ATOM   2743  CA  SER B  80      55.610  56.550  29.950  1.00  0.00           C
ATOM   2754  CA  CYS B  81      52.220  54.870  30.390  1.00  0.00           C
ATOM   2765  CA  ILE B  82      52.050  54.820  26.480  1.00  0.00           C
ATOM   2784  CA  ALA B  83      55.650  53.570  26.250  1.00  0.00           C
ATOM   2794  CA  MET B  84      55.010  50.730  28.960  1.00  0.00           C
ATOM   2811  CA  MET B  85      51.540  49.930  27.470  1.00  0.00           C
ATOM   2828  CA  CYS B  86      53.380  49.290  24.160  1.00  0.00           C
ATOM   2839  CA  ASN B  87      56.990  48.770  23.030  1.00  0.00           C
ATOM   2853  CA  GLU B  88      59.290  46.000  21.690  1.00  0.00           C
ATOM   2868  CA  PHE B  89      57.780  43.490  24.210  1.00  0.00           C
ATOM   2888  CA  PHE B  90      55.280  40.990  22.680  1.00  0.00           C
ATOM   2908  CA  GLU B  91      52.830  40.860  25.610  1.00  0.00           C
ATOM   2923  CA  GLY B  92      50.170  43.560  26.710  1.00  0.00           C
ATOM   2930  CA  PHE B  93      50.690  45.830  29.740  1.00  0.00           C
ATOM   2958  CA  PRO B  94      48.030  47.510  31.990  1.00  0.00           C
TER
ENDMDL



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elNémo is maintained by Yves-Henri Sanejouand.
It was developed by Karsten Suhre.
Between 2003 and 2014, it was hosted by IGS (Marseille).
Last modification: October 18th, 2018.