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***  with_ca_sim1  ***

elNémo ID: 21010710144672755

Job options:

ID        	=	 21010710144672755
JOBID     	=	 with_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 with_ca_sim1

TITLE     Protein in water t=   0.00000 step= 0
REMARK    THIS IS A SIMULATION BOX
CRYST1   89.107   89.107   89.107  60.00  60.00  90.00 P 1           1
MODEL        1
ATOM      5  CA  ALA A   2      58.080  49.830  35.630  1.00  0.00           C
ATOM     15  CA  CYS A   3      60.760  52.630  35.150  1.00  0.00           C
ATOM     34  CA  PRO A   4      59.000  56.070  35.510  1.00  0.00           C
ATOM     40  CA  LEU A   5      62.320  57.940  34.550  1.00  0.00           C
ATOM     59  CA  GLU A   6      63.050  55.990  31.290  1.00  0.00           C
ATOM     74  CA  LYS A   7      59.460  56.920  30.330  1.00  0.00           C
ATOM     96  CA  ALA A   8      60.150  60.450  31.500  1.00  0.00           C
ATOM    106  CA  LEU A   9      63.060  60.610  28.990  1.00  0.00           C
ATOM    125  CA  ASP A  10      60.650  59.370  26.290  1.00  0.00           C
ATOM    137  CA  VAL A  11      58.480  62.490  27.040  1.00  0.00           C
ATOM    153  CA  MET A  12      61.590  64.640  26.830  1.00  0.00           C
ATOM    170  CA  VAL A  13      62.520  63.420  23.240  1.00  0.00           C
ATOM    186  CA  SER A  14      58.900  63.360  21.830  1.00  0.00           C
ATOM    197  CA  THR A  15      57.960  66.870  23.160  1.00  0.00           C
ATOM    211  CA  PHE A  16      60.950  68.450  21.250  1.00  0.00           C
ATOM    231  CA  HIS A  17      59.920  67.000  17.800  1.00  0.00           C
ATOM    248  CA  LYS A  18      56.330  67.880  18.620  1.00  0.00           C
ATOM    270  CA  TYR A  19      57.490  71.390  17.760  1.00  0.00           C
ATOM    291  CA  SER A  20      60.990  71.390  16.250  1.00  0.00           C
ATOM    302  CA  GLY A  21      59.540  69.460  13.280  1.00  0.00           C
ATOM    309  CA  LYS A  22      56.790  72.130  12.150  1.00  0.00           C
ATOM    331  CA  GLU A  23      59.090  74.640  10.210  1.00  0.00           C
ATOM    346  CA  GLY A  24      62.680  74.990   8.740  1.00  0.00           C
ATOM    353  CA  ASP A  25      65.390  72.700  10.200  1.00  0.00           C
ATOM    365  CA  LYS A  26      63.560  69.710  12.010  1.00  0.00           C
ATOM    387  CA  PHE A  27      66.240  69.110  14.680  1.00  0.00           C
ATOM    407  CA  LYS A  28      65.750  72.840  15.950  1.00  0.00           C
ATOM    429  CA  LEU A  29      63.150  75.190  17.430  1.00  0.00           C
ATOM    448  CA  ASN A  30      62.480  78.690  16.080  1.00  0.00           C
ATOM    462  CA  LYS A  31      60.540  81.610  17.880  1.00  0.00           C
ATOM    484  CA  SER A  32      57.240  80.200  16.400  1.00  0.00           C
ATOM    495  CA  GLU A  33      57.780  76.680  17.670  1.00  0.00           C
ATOM    510  CA  LEU A  34      59.230  77.460  20.990  1.00  0.00           C
ATOM    529  CA  LYS A  35      56.120  79.710  21.830  1.00  0.00           C
ATOM    551  CA  GLU A  36      53.770  76.810  21.130  1.00  0.00           C
ATOM    566  CA  LEU A  37      55.980  74.570  23.340  1.00  0.00           C
ATOM    585  CA  LEU A  38      56.050  76.760  26.430  1.00  0.00           C
ATOM    604  CA  THR A  39      52.310  77.660  26.070  1.00  0.00           C
ATOM    618  CA  ARG A  40      51.160  73.950  25.660  1.00  0.00           C
ATOM    642  CA  GLU A  41      53.770  71.830  27.410  1.00  0.00           C
ATOM    657  CA  LEU A  42      55.550  73.950  30.210  1.00  0.00           C
ATOM    684  CA  PRO A  43      52.770  76.620  30.820  1.00  0.00           C
ATOM    690  CA  SER A  44      53.620  77.160  34.520  1.00  0.00           C
ATOM    701  CA  PHE A  45      57.130  78.440  33.640  1.00  0.00           C
ATOM    721  CA  LEU A  46      56.090  81.720  31.960  1.00  0.00           C
ATOM    740  CA  GLY A  47      52.620  81.770  33.600  1.00  0.00           C
ATOM    747  CA  LYS A  48      51.460  85.300  32.540  1.00  0.00           C
ATOM    769  CA  ARG A  49      54.950  86.150  31.010  1.00  0.00           C
ATOM    793  CA  THR A  50      53.950  85.160  27.410  1.00  0.00           C
ATOM    807  CA  ASP A  51      54.530  88.610  25.840  1.00  0.00           C
ATOM    819  CA  GLU A  52      56.980  89.000  22.850  1.00  0.00           C
ATOM    834  CA  ALA A  53      59.700  90.700  25.090  1.00  0.00           C
ATOM    844  CA  ALA A  54      59.470  87.710  27.560  1.00  0.00           C
ATOM    854  CA  PHE A  55      59.790  85.120  24.660  1.00  0.00           C
ATOM    874  CA  GLN A  56      62.560  87.020  23.050  1.00  0.00           C
ATOM    891  CA  LYS A  57      64.330  87.430  26.450  1.00  0.00           C
ATOM    913  CA  LEU A  58      63.930  83.570  26.800  1.00  0.00           C
ATOM    932  CA  MET A  59      65.630  83.160  23.340  1.00  0.00           C
ATOM    949  CA  SER A  60      68.390  85.740  24.180  1.00  0.00           C
ATOM    960  CA  ASN A  61      69.130  83.310  27.200  1.00  0.00           C
ATOM    974  CA  LEU A  62      68.640  79.830  25.530  1.00  0.00           C
ATOM    993  CA  ASP A  63      70.360  80.490  22.050  1.00  0.00           C
ATOM   1005  CA  SER A  64      73.800  80.150  23.650  1.00  0.00           C
ATOM   1016  CA  ASN A  65      75.830  79.330  20.440  1.00  0.00           C
ATOM   1030  CA  ARG A  66      73.950  82.340  18.680  1.00  0.00           C
ATOM   1054  CA  ASP A  67      72.190  80.860  15.590  1.00  0.00           C
ATOM   1066  CA  ASN A  68      68.690  82.370  16.250  1.00  0.00           C
ATOM   1080  CA  GLU A  69      67.260  78.840  17.130  1.00  0.00           C
ATOM   1095  CA  VAL A  70      67.130  76.350  20.100  1.00  0.00           C
ATOM   1111  CA  ASP A  71      68.700  72.900  19.710  1.00  0.00           C
ATOM   1123  CA  PHE A  72      68.440  69.780  21.800  1.00  0.00           C
ATOM   1143  CA  GLN A  73      71.520  70.440  23.990  1.00  0.00           C
ATOM   1160  CA  GLU A  74      70.240  74.030  24.660  1.00  0.00           C
ATOM   1175  CA  TYR A  75      66.900  72.380  25.530  1.00  0.00           C
ATOM   1196  CA  CYS A  76      68.670  70.030  27.890  1.00  0.00           C
ATOM   1207  CA  VAL A  77      70.200  73.010  29.640  1.00  0.00           C
ATOM   1223  CA  PHE A  78      66.780  74.750  29.680  1.00  0.00           C
ATOM   1243  CA  LEU A  79      64.940  71.810  31.300  1.00  0.00           C
ATOM   1262  CA  SER A  80      67.880  71.420  33.790  1.00  0.00           C
ATOM   1273  CA  CYS A  81      67.340  75.170  34.840  1.00  0.00           C
ATOM   1284  CA  ILE A  82      63.620  74.400  35.680  1.00  0.00           C
ATOM   1303  CA  ALA A  83      64.780  71.250  37.440  1.00  0.00           C
ATOM   1313  CA  MET A  84      67.270  73.230  39.530  1.00  0.00           C
ATOM   1330  CA  MET A  85      64.460  75.740  40.500  1.00  0.00           C
ATOM   1347  CA  CYS A  86      61.800  73.070  41.350  1.00  0.00           C
ATOM   1358  CA  ASN A  87      64.460  71.130  43.460  1.00  0.00           C
ATOM   1372  CA  GLU A  88      64.360  74.280  45.780  1.00  0.00           C
ATOM   1387  CA  PHE A  89      60.620  73.620  46.280  1.00  0.00           C
ATOM   1407  CA  PHE A  90      60.610  69.870  46.740  1.00  0.00           C
ATOM   1427  CA  GLU A  91      59.780  69.640  50.580  1.00  0.00           C
ATOM   1442  CA  GLY A  92      57.450  72.750  50.770  1.00  0.00           C
ATOM   1449  CA  PHE A  93      60.090  75.030  52.110  1.00  0.00           C
ATOM   1477  CA  PRO A  94      63.570  76.610  51.160  1.00  0.00           C
ATOM   1486  CA  ALA B   2      48.810  68.680  34.440  1.00  0.00           C
ATOM   1496  CA  CYS B   3      51.380  68.830  31.630  1.00  0.00           C
ATOM   1515  CA  PRO B   4      53.230  65.530  30.570  1.00  0.00           C
ATOM   1521  CA  LEU B   5      56.840  67.260  30.460  1.00  0.00           C
ATOM   1540  CA  GLU B   6      56.170  69.070  33.900  1.00  0.00           C
ATOM   1555  CA  LYS B   7      55.360  65.630  35.410  1.00  0.00           C
ATOM   1577  CA  ALA B   8      58.660  64.290  33.860  1.00  0.00           C
ATOM   1587  CA  LEU B   9      60.390  67.170  35.770  1.00  0.00           C
ATOM   1606  CA  ASP B  10      58.600  66.020  39.000  1.00  0.00           C
ATOM   1618  CA  VAL B  11      59.930  62.400  38.290  1.00  0.00           C
ATOM   1634  CA  MET B  12      63.360  63.870  37.840  1.00  0.00           C
ATOM   1651  CA  VAL B  13      63.290  65.450  41.350  1.00  0.00           C
ATOM   1667  CA  SER B  14      61.420  62.560  43.070  1.00  0.00           C
ATOM   1678  CA  THR B  15      63.840  59.750  41.800  1.00  0.00           C
ATOM   1692  CA  PHE B  16      66.870  61.750  42.930  1.00  0.00           C
ATOM   1712  CA  HIS B  17      65.720  62.120  46.550  1.00  0.00           C
ATOM   1729  CA  LYS B  18      64.340  58.490  46.450  1.00  0.00           C
ATOM   1751  CA  TYR B  19      68.080  57.560  46.690  1.00  0.00           C
ATOM   1772  CA  SER B  20      70.220  60.630  47.680  1.00  0.00           C
ATOM   1783  CA  GLY B  21      68.540  60.970  51.200  1.00  0.00           C
ATOM   1790  CA  LYS B  22      69.640  57.340  52.320  1.00  0.00           C
ATOM   1812  CA  GLU B  23      73.180  57.920  53.470  1.00  0.00           C
ATOM   1827  CA  GLY B  24      75.510  60.750  54.440  1.00  0.00           C
ATOM   1834  CA  ASP B  25      74.830  63.990  52.540  1.00  0.00           C
ATOM   1846  CA  LYS B  26      71.050  63.640  51.740  1.00  0.00           C
ATOM   1868  CA  PHE B  27      71.280  66.050  48.760  1.00  0.00           C
ATOM   1888  CA  LYS B  28      73.910  63.780  46.950  1.00  0.00           C
ATOM   1910  CA  LEU B  29      74.220  60.270  45.360  1.00  0.00           C
ATOM   1929  CA  ASN B  30      77.030  57.950  46.650  1.00  0.00           C
ATOM   1943  CA  LYS B  31      78.430  54.560  45.430  1.00  0.00           C
ATOM   1965  CA  SER B  32      75.550  52.570  47.160  1.00  0.00           C
ATOM   1976  CA  GLU B  33      72.700  54.970  46.260  1.00  0.00           C
ATOM   1991  CA  LEU B  34      73.900  55.600  42.640  1.00  0.00           C
ATOM   2010  CA  LYS B  35      74.140  51.840  42.170  1.00  0.00           C
ATOM   2032  CA  GLU B  36      70.620  51.240  43.420  1.00  0.00           C
ATOM   2047  CA  LEU B  37      69.180  54.230  41.300  1.00  0.00           C
ATOM   2066  CA  LEU B  38      70.910  53.010  38.100  1.00  0.00           C
ATOM   2085  CA  THR B  39      69.810  49.340  38.580  1.00  0.00           C
ATOM   2099  CA  ARG B  40      66.120  50.150  39.440  1.00  0.00           C
ATOM   2123  CA  GLU B  41      65.360  53.170  37.400  1.00  0.00           C
ATOM   2138  CA  LEU B  42      67.660  53.170  34.330  1.00  0.00           C
ATOM   2165  CA  PRO B  43      68.550  49.400  33.870  1.00  0.00           C
ATOM   2171  CA  SER B  44      69.200  49.440  30.180  1.00  0.00           C
ATOM   2182  CA  PHE B  45      72.010  52.030  30.480  1.00  0.00           C
ATOM   2202  CA  LEU B  46      74.630  49.780  32.080  1.00  0.00           C
ATOM   2221  CA  GLY B  47      72.850  46.410  31.360  1.00  0.00           C
ATOM   2228  CA  LYS B  48      75.820  43.920  31.220  1.00  0.00           C
ATOM   2250  CA  ARG B  49      78.400  46.200  32.910  1.00  0.00           C
ATOM   2274  CA  THR B  50      77.480  46.140  36.620  1.00  0.00           C
ATOM   2288  CA  ASP B  51      81.050  45.830  37.920  1.00  0.00           C
ATOM   2300  CA  GLU B  52      82.980  48.270  40.190  1.00  0.00           C
ATOM   2315  CA  ALA B  53      85.210  49.340  37.300  1.00  0.00           C
ATOM   2325  CA  ALA B  54      82.360  50.560  35.100  1.00  0.00           C
ATOM   2335  CA  PHE B  55      80.640  52.260  38.080  1.00  0.00           C
ATOM   2355  CA  GLN B  56      83.920  53.920  39.140  1.00  0.00           C
ATOM   2372  CA  LYS B  57      84.710  55.060  35.560  1.00  0.00           C
ATOM   2394  CA  LEU B  58      81.240  56.690  35.790  1.00  0.00           C
ATOM   2413  CA  MET B  59      82.230  58.230  39.220  1.00  0.00           C
ATOM   2430  CA  SER B  60      85.240  60.100  37.680  1.00  0.00           C
ATOM   2441  CA  ASN B  61      83.160  61.000  34.640  1.00  0.00           C
ATOM   2455  CA  LEU B  62      80.290  62.710  36.490  1.00  0.00           C
ATOM   2474  CA  ASP B  63      82.180  64.250  39.420  1.00  0.00           C
ATOM   2486  CA  SER B  64      83.230  67.520  37.500  1.00  0.00           C
ATOM   2497  CA  ASN B  65      84.440  69.410  40.570  1.00  0.00           C
ATOM   2511  CA  ARG B  66      86.170  66.360  42.460  1.00  0.00           C
ATOM   2535  CA  ASP B  67      84.360  65.440  45.780  1.00  0.00           C
ATOM   2547  CA  ASN B  68      83.670  61.650  45.420  1.00  0.00           C
ATOM   2561  CA  GLU B  69      79.810  62.160  45.070  1.00  0.00           C
ATOM   2576  CA  VAL B  70      77.290  63.220  42.430  1.00  0.00           C
ATOM   2592  CA  ASP B  71      75.050  66.220  43.240  1.00  0.00           C
ATOM   2604  CA  PHE B  72      71.620  67.190  41.770  1.00  0.00           C
ATOM   2624  CA  GLN B  73      73.270  69.560  39.180  1.00  0.00           C
ATOM   2641  CA  GLU B  74      75.620  66.720  38.020  1.00  0.00           C
ATOM   2656  CA  TYR B  75      72.630  64.370  37.890  1.00  0.00           C
ATOM   2677  CA  CYS B  76      70.860  66.980  35.570  1.00  0.00           C
ATOM   2688  CA  VAL B  77      74.020  66.930  33.350  1.00  0.00           C
ATOM   2704  CA  PHE B  78      73.840  63.080  33.270  1.00  0.00           C
ATOM   2724  CA  LEU B  79      70.030  62.700  32.520  1.00  0.00           C
ATOM   2743  CA  SER B  80      70.590  65.460  29.910  1.00  0.00           C
ATOM   2754  CA  CYS B  81      73.450  63.200  28.360  1.00  0.00           C
ATOM   2765  CA  ILE B  82      70.780  60.300  28.250  1.00  0.00           C
ATOM   2784  CA  ALA B  83      68.080  62.730  26.780  1.00  0.00           C
ATOM   2794  CA  MET B  84      70.730  63.650  24.080  1.00  0.00           C
ATOM   2811  CA  MET B  85      71.750  59.980  23.350  1.00  0.00           C
ATOM   2828  CA  CYS B  86      68.040  59.050  22.930  1.00  0.00           C
ATOM   2839  CA  ASN B  87      67.500  61.880  20.480  1.00  0.00           C
ATOM   2853  CA  GLU B  88      70.320  60.510  18.180  1.00  0.00           C
ATOM   2868  CA  PHE B  89      68.040  57.490  17.140  1.00  0.00           C
ATOM   2888  CA  PHE B  90      64.590  59.280  16.640  1.00  0.00           C
ATOM   2908  CA  GLU B  91      64.790  58.870  12.760  1.00  0.00           C
ATOM   2923  CA  GLY B  92      66.500  55.450  12.980  1.00  0.00           C
ATOM   2930  CA  PHE B  93      69.750  56.690  11.210  1.00  0.00           C
ATOM   2958  CA  PRO B  94      72.450  59.450  12.050  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.