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***  without_ca_sim1  ***

elNémo ID: 21010709453726238

Job options:

ID        	=	 21010709453726238
JOBID     	=	 without_ca_sim1
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_sim1

TITLE     Protein in water t=   0.00000 step= 0
REMARK    THIS IS A SIMULATION BOX
CRYST1   80.349   80.349   80.349  60.00  60.00  90.00 P 1           1
MODEL        1
ATOM      5  CA  ALA A   2      55.210  63.310   9.110  1.00  0.00           C
ATOM     15  CA  CYS A   3      55.390  61.810  12.680  1.00  0.00           C
ATOM     34  CA  PRO A   4      58.990  62.010  14.170  1.00  0.00           C
ATOM     40  CA  LEU A   5      57.780  60.800  17.660  1.00  0.00           C
ATOM     59  CA  GLU A   6      57.220  57.130  16.560  1.00  0.00           C
ATOM     74  CA  LYS A   7      61.090  56.910  16.130  1.00  0.00           C
ATOM     96  CA  ALA A   8      62.130  59.080  19.080  1.00  0.00           C
ATOM    106  CA  LEU A   9      60.300  56.520  21.260  1.00  0.00           C
ATOM    125  CA  ASP A  10      61.900  53.600  19.230  1.00  0.00           C
ATOM    137  CA  VAL A  11      65.480  55.200  19.830  1.00  0.00           C
ATOM    153  CA  MET A  12      64.770  55.170  23.630  1.00  0.00           C
ATOM    170  CA  VAL A  13      64.110  51.360  23.540  1.00  0.00           C
ATOM    186  CA  SER A  14      66.650  50.190  20.810  1.00  0.00           C
ATOM    197  CA  THR A  15      69.530  51.980  22.690  1.00  0.00           C
ATOM    211  CA  PHE A  16      68.560  50.640  26.070  1.00  0.00           C
ATOM    231  CA  HIS A  17      68.600  47.160  24.350  1.00  0.00           C
ATOM    248  CA  LYS A  18      72.090  47.830  22.910  1.00  0.00           C
ATOM    270  CA  TYR A  19      73.430  48.500  26.540  1.00  0.00           C
ATOM    291  CA  SER A  20      71.360  45.460  27.890  1.00  0.00           C
ATOM    302  CA  GLY A  21      73.760  43.510  25.640  1.00  0.00           C
ATOM    309  CA  LYS A  22      76.710  44.210  28.100  1.00  0.00           C
ATOM    331  CA  GLU A  23      75.140  41.920  30.660  1.00  0.00           C
ATOM    346  CA  GLY A  24      72.060  39.840  29.700  1.00  0.00           C
ATOM    353  CA  ASP A  25      69.130  41.630  31.540  1.00  0.00           C
ATOM    365  CA  LYS A  26      66.510  43.540  29.430  1.00  0.00           C
ATOM    387  CA  PHE A  27      63.380  43.060  31.760  1.00  0.00           C
ATOM    407  CA  LYS A  28      64.990  45.410  34.330  1.00  0.00           C
ATOM    429  CA  LEU A  29      68.290  47.390  34.780  1.00  0.00           C
ATOM    448  CA  ASN A  30      70.650  48.050  37.830  1.00  0.00           C
ATOM    462  CA  LYS A  31      70.660  51.590  39.270  1.00  0.00           C
ATOM    484  CA  SER A  32      74.480  51.180  39.280  1.00  0.00           C
ATOM    495  CA  GLU A  33      74.460  51.170  35.440  1.00  0.00           C
ATOM    510  CA  LEU A  34      72.710  54.570  35.130  1.00  0.00           C
ATOM    529  CA  LYS A  35      76.040  56.410  35.690  1.00  0.00           C
ATOM    551  CA  GLU A  36      77.690  54.540  32.750  1.00  0.00           C
ATOM    566  CA  LEU A  37      74.660  54.970  30.440  1.00  0.00           C
ATOM    585  CA  LEU A  38      74.750  58.720  31.020  1.00  0.00           C
ATOM    604  CA  THR A  39      78.600  58.880  30.470  1.00  0.00           C
ATOM    618  CA  ARG A  40      78.500  56.810  27.230  1.00  0.00           C
ATOM    642  CA  GLU A  41      75.150  58.010  25.620  1.00  0.00           C
ATOM    657  CA  LEU A  42      75.370  61.690  26.610  1.00  0.00           C
ATOM    684  CA  PRO A  43      79.100  62.140  27.450  1.00  0.00           C
ATOM    690  CA  SER A  44      80.930  65.480  27.050  1.00  0.00           C
ATOM    701  CA  PHE A  45      78.320  67.480  24.970  1.00  0.00           C
ATOM    721  CA  LEU A  46      76.070  67.090  28.100  1.00  0.00           C
ATOM    740  CA  GLY A  47      78.910  67.000  30.660  1.00  0.00           C
ATOM    747  CA  LYS A  48      80.300  70.280  29.250  1.00  0.00           C
ATOM    769  CA  ARG A  49      80.180  73.380  31.620  1.00  0.00           C
ATOM    793  CA  THR A  50      76.530  74.440  31.860  1.00  0.00           C
ATOM    807  CA  ASP A  51      75.290  73.320  35.480  1.00  0.00           C
ATOM    819  CA  GLU A  52      78.460  71.060  36.310  1.00  0.00           C
ATOM    834  CA  ALA A  53      76.860  70.110  39.590  1.00  0.00           C
ATOM    844  CA  ALA A  54      73.620  68.740  37.950  1.00  0.00           C
ATOM    854  CA  PHE A  55      75.580  65.500  37.220  1.00  0.00           C
ATOM    874  CA  GLN A  56      76.750  65.360  40.830  1.00  0.00           C
ATOM    891  CA  LYS A  57      72.920  65.810  41.900  1.00  0.00           C
ATOM    913  CA  LEU A  58      72.010  62.950  39.460  1.00  0.00           C
ATOM    932  CA  MET A  59      74.660  60.800  41.230  1.00  0.00           C
ATOM    949  CA  SER A  60      73.260  61.960  44.610  1.00  0.00           C
ATOM    960  CA  ASN A  61      69.910  60.180  43.510  1.00  0.00           C
ATOM    974  CA  LEU A  62      71.730  56.890  42.980  1.00  0.00           C
ATOM    993  CA  ASP A  63      73.440  57.640  46.380  1.00  0.00           C
ATOM   1005  CA  SER A  64      70.080  58.580  48.020  1.00  0.00           C
ATOM   1016  CA  ASN A  65      68.180  55.990  50.170  1.00  0.00           C
ATOM   1030  CA  ARG A  66      67.410  52.450  48.780  1.00  0.00           C
ATOM   1054  CA  ASP A  67      68.270  52.860  45.020  1.00  0.00           C
ATOM   1066  CA  ASN A  68      68.700  49.270  43.590  1.00  0.00           C
ATOM   1080  CA  GLU A  69      66.650  48.760  40.500  1.00  0.00           C
ATOM   1095  CA  VAL A  70      65.510  50.550  37.330  1.00  0.00           C
ATOM   1111  CA  ASP A  71      62.020  49.580  35.850  1.00  0.00           C
ATOM   1123  CA  PHE A  72      60.600  51.460  32.770  1.00  0.00           C
ATOM   1143  CA  GLN A  73      59.320  54.480  34.760  1.00  0.00           C
ATOM   1160  CA  GLU A  74      62.510  54.740  36.920  1.00  0.00           C
ATOM   1175  CA  TYR A  75      64.280  54.990  33.600  1.00  0.00           C
ATOM   1196  CA  CYS A  76      61.870  57.690  32.330  1.00  0.00           C
ATOM   1207  CA  VAL A  77      61.840  59.620  35.690  1.00  0.00           C
ATOM   1223  CA  PHE A  78      65.720  60.140  35.550  1.00  0.00           C
ATOM   1243  CA  LEU A  79      65.560  60.990  31.740  1.00  0.00           C
ATOM   1262  CA  SER A  80      62.800  63.560  32.720  1.00  0.00           C
ATOM   1273  CA  CYS A  81      65.250  64.820  35.530  1.00  0.00           C
ATOM   1284  CA  ILE A  82      68.070  65.420  33.010  1.00  0.00           C
ATOM   1303  CA  ALA A  83      65.380  66.920  30.640  1.00  0.00           C
ATOM   1313  CA  MET A  84      63.730  69.220  33.320  1.00  0.00           C
ATOM   1330  CA  MET A  85      67.250  70.430  34.030  1.00  0.00           C
ATOM   1347  CA  CYS A  86      67.910  71.220  30.320  1.00  0.00           C
ATOM   1358  CA  ASN A  87      65.780  70.990  27.080  1.00  0.00           C
ATOM   1372  CA  GLU A  88      65.650  74.530  25.490  1.00  0.00           C
ATOM   1387  CA  PHE A  89      65.050  77.180  28.220  1.00  0.00           C
ATOM   1407  CA  PHE A  90      67.730  79.710  29.120  1.00  0.00           C
ATOM   1427  CA  GLU A  91      66.600  79.370  32.900  1.00  0.00           C
ATOM   1442  CA  GLY A  92      68.660  77.250  35.390  1.00  0.00           C
ATOM   1449  CA  PHE A  93      66.350  75.300  37.660  1.00  0.00           C
ATOM   1477  CA  PRO A  94      67.270  72.870  40.710  1.00  0.00           C
ATOM   1486  CA  ALA B   2      76.740  58.760  16.520  1.00  0.00           C
ATOM   1496  CA  CYS B   3      74.290  59.940  19.300  1.00  0.00           C
ATOM   1515  CA  PRO B   4      70.550  59.260  18.400  1.00  0.00           C
ATOM   1521  CA  LEU B   5      68.980  60.430  21.770  1.00  0.00           C
ATOM   1540  CA  GLU B   6      70.240  63.970  21.300  1.00  0.00           C
ATOM   1555  CA  LYS B   7      67.920  64.380  18.240  1.00  0.00           C
ATOM   1577  CA  ALA B   8      65.080  62.270  19.900  1.00  0.00           C
ATOM   1587  CA  LEU B   9      64.880  64.630  22.870  1.00  0.00           C
ATOM   1606  CA  ASP B  10      64.950  67.740  20.600  1.00  0.00           C
ATOM   1618  CA  VAL B  11      61.910  66.110  18.710  1.00  0.00           C
ATOM   1634  CA  MET B  12      60.140  65.640  22.080  1.00  0.00           C
ATOM   1651  CA  VAL B  13      60.510  69.380  22.670  1.00  0.00           C
ATOM   1667  CA  SER B  14      59.640  70.680  19.030  1.00  0.00           C
ATOM   1678  CA  THR B  15      56.590  68.480  18.520  1.00  0.00           C
ATOM   1692  CA  PHE B  16      55.170  69.840  21.800  1.00  0.00           C
ATOM   1712  CA  HIS B  17      56.020  73.430  20.660  1.00  0.00           C
ATOM   1729  CA  LYS B  18      53.810  72.920  17.590  1.00  0.00           C
ATOM   1751  CA  TYR B  19      50.820  72.320  19.990  1.00  0.00           C
ATOM   1772  CA  SER B  20      51.710  75.650  21.770  1.00  0.00           C
ATOM   1783  CA  GLY B  21      51.530  76.950  18.190  1.00  0.00           C
ATOM   1790  CA  LYS B  22      47.730  76.510  18.170  1.00  0.00           C
ATOM   1812  CA  GLU B  23      47.250  79.260  20.740  1.00  0.00           C
ATOM   1827  CA  GLY B  24      50.330  80.990  22.360  1.00  0.00           C
ATOM   1834  CA  ASP B  25      50.880  79.490  25.860  1.00  0.00           C
ATOM   1846  CA  LYS B  26      53.870  77.170  26.520  1.00  0.00           C
ATOM   1868  CA  PHE B  27      54.910  77.600  30.240  1.00  0.00           C
ATOM   1888  CA  LYS B  28      52.040  75.060  30.850  1.00  0.00           C
ATOM   1910  CA  LEU B  29      49.530  73.040  28.670  1.00  0.00           C
ATOM   1929  CA  ASN B  30      45.740  72.040  29.150  1.00  0.00           C
ATOM   1943  CA  LYS B  31      44.990  68.560  30.560  1.00  0.00           C
ATOM   1965  CA  SER B  32      41.960  68.230  28.220  1.00  0.00           C
ATOM   1976  CA  GLU B  33      44.340  68.750  25.250  1.00  0.00           C
ATOM   1991  CA  LEU B  34      46.200  65.410  26.040  1.00  0.00           C
ATOM   2010  CA  LYS B  35      43.580  63.240  24.270  1.00  0.00           C
ATOM   2032  CA  GLU B  36      44.060  65.530  21.110  1.00  0.00           C
ATOM   2047  CA  LEU B  37      47.800  66.080  21.590  1.00  0.00           C
ATOM   2066  CA  LEU B  38      48.280  62.300  21.580  1.00  0.00           C
ATOM   2085  CA  THR B  39      46.010  61.480  18.530  1.00  0.00           C
ATOM   2099  CA  ARG B  40      47.360  64.260  16.240  1.00  0.00           C
ATOM   2123  CA  GLU B  41      50.920  62.660  16.410  1.00  0.00           C
ATOM   2138  CA  LEU B  42      49.860  59.000  16.900  1.00  0.00           C
ATOM   2165  CA  PRO B  43      46.320  58.250  15.420  1.00  0.00           C
ATOM   2171  CA  SER B  44      45.760  54.680  14.060  1.00  0.00           C
ATOM   2182  CA  PHE B  45      49.460  53.540  14.450  1.00  0.00           C
ATOM   2202  CA  LEU B  46      48.620  53.590  18.250  1.00  0.00           C
ATOM   2221  CA  GLY B  47      44.820  53.260  17.820  1.00  0.00           C
ATOM   2228  CA  LYS B  48      44.850  50.430  15.230  1.00  0.00           C
ATOM   2250  CA  ARG B  49      43.190  47.340  16.870  1.00  0.00           C
ATOM   2274  CA  THR B  50      45.340  46.060  19.830  1.00  0.00           C
ATOM   2288  CA  ASP B  51      44.190  46.790  23.550  1.00  0.00           C
ATOM   2300  CA  GLU B  52      41.560  49.380  22.160  1.00  0.00           C
ATOM   2315  CA  ALA B  53      40.600  50.090  25.800  1.00  0.00           C
ATOM   2325  CA  ALA B  54      44.050  51.500  26.800  1.00  0.00           C
ATOM   2335  CA  PHE B  55      43.000  54.890  25.190  1.00  0.00           C
ATOM   2355  CA  GLN B  56      39.880  54.770  27.450  1.00  0.00           C
ATOM   2372  CA  LYS B  57      42.380  54.330  30.360  1.00  0.00           C
ATOM   2394  CA  LEU B  58      44.320  57.460  29.200  1.00  0.00           C
ATOM   2413  CA  MET B  59      40.960  59.460  28.870  1.00  0.00           C
ATOM   2430  CA  SER B  60      39.670  58.110  32.230  1.00  0.00           C
ATOM   2441  CA  ASN B  61      42.950  59.480  33.760  1.00  0.00           C
ATOM   2455  CA  LEU B  62      41.690  62.790  32.340  1.00  0.00           C
ATOM   2474  CA  ASP B  63      38.210  62.180  33.950  1.00  0.00           C
ATOM   2486  CA  SER B  64      39.700  61.270  37.330  1.00  0.00           C
ATOM   2497  CA  ASN B  65      39.710  63.930  40.100  1.00  0.00           C
ATOM   2511  CA  ARG B  66      41.140  67.490  39.380  1.00  0.00           C
ATOM   2535  CA  ASP B  67      42.790  67.230  35.890  1.00  0.00           C
ATOM   2547  CA  ASN B  68      43.230  70.860  34.560  1.00  0.00           C
ATOM   2561  CA  GLU B  69      46.900  71.290  33.810  1.00  0.00           C
ATOM   2576  CA  VAL B  70      50.230  69.700  32.580  1.00  0.00           C
ATOM   2592  CA  ASP B  71      53.850  70.200  33.680  1.00  0.00           C
ATOM   2604  CA  PHE B  72      56.880  68.720  31.750  1.00  0.00           C
ATOM   2624  CA  GLN B  73      56.690  65.710  34.120  1.00  0.00           C
ATOM   2641  CA  GLU B  74      52.830  65.530  33.600  1.00  0.00           C
ATOM   2656  CA  TYR B  75      53.470  65.010  29.900  1.00  0.00           C
ATOM   2677  CA  CYS B  76      56.370  62.460  30.520  1.00  0.00           C
ATOM   2688  CA  VAL B  77      54.640  60.190  33.180  1.00  0.00           C
ATOM   2704  CA  PHE B  78      51.600  60.000  30.690  1.00  0.00           C
ATOM   2724  CA  LEU B  79      53.970  59.320  27.790  1.00  0.00           C
ATOM   2743  CA  SER B  80      55.520  56.640  30.110  1.00  0.00           C
ATOM   2754  CA  CYS B  81      52.000  55.130  30.640  1.00  0.00           C
ATOM   2765  CA  ILE B  82      51.690  54.710  26.740  1.00  0.00           C
ATOM   2784  CA  ALA B  83      55.300  53.330  26.400  1.00  0.00           C
ATOM   2794  CA  MET B  84      54.970  50.640  29.150  1.00  0.00           C
ATOM   2811  CA  MET B  85      51.560  49.610  27.430  1.00  0.00           C
ATOM   2828  CA  CYS B  86      53.300  49.100  24.050  1.00  0.00           C
ATOM   2839  CA  ASN B  87      57.130  49.040  23.060  1.00  0.00           C
ATOM   2853  CA  GLU B  88      59.090  46.020  21.710  1.00  0.00           C
ATOM   2868  CA  PHE B  89      57.850  43.390  24.250  1.00  0.00           C
ATOM   2888  CA  PHE B  90      55.340  40.920  22.590  1.00  0.00           C
ATOM   2908  CA  GLU B  91      53.060  40.970  25.780  1.00  0.00           C
ATOM   2923  CA  GLY B  92      50.020  43.300  26.450  1.00  0.00           C
ATOM   2930  CA  PHE B  93      50.530  45.420  29.740  1.00  0.00           C
ATOM   2958  CA  PRO B  94      47.970  47.250  32.030  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.