CNRS Nantes University UFIP UFIP
home |  start a new run |  job status |  references&downloads |  examples |  help  

Should you encounter any unexpected behaviour,
please let us know.


***  Essai_Carb  ***

elNémo ID: 201220001529112825

Job options:

ID        	=	 201220001529112825
JOBID     	=	 Essai_Carb
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 Essai_Carb

TITLE     PPII_COLI
REMARK    THIS IS A SIMULATION BOX
CRYST1   33.522   39.689   38.349  90.00  90.00  90.00 P 1           1
MODEL        1
ATOM      1  CH3 ACE     1       0.950  -0.120   0.070  1.00  0.00            
ATOM      2 1HH3 ACE     1       1.770  -0.840   0.030  1.00  0.00            
ATOM      3 2HH3 ACE     1       0.280  -0.390   0.880  1.00  0.00            
ATOM      4 3HH3 ACE     1       0.390  -0.170  -0.870  1.00  0.00            
ATOM      5  C   ACE     1       1.470   1.300   0.280  1.00  0.00            
ATOM      6  O   ACE     1       0.720   2.170   0.720  1.00  0.00            
ATOM      7  N   GLY     2       2.740   1.540  -0.060  1.00  0.00            
ATOM      8  H   GLY     2       3.280   0.820  -0.510  1.00  0.00            
ATOM      9  CA  GLY     2       3.370   2.850   0.050  1.00  0.00            
ATOM     10  HA1 GLY     2       2.880   3.460   0.820  1.00  0.00            
ATOM     11  HA2 GLY     2       4.400   2.730   0.370  1.00  0.00            
ATOM     12  C   GLY     2       3.360   3.540  -1.320  1.00  0.00            
ATOM     13  O   GLY     2       3.400   2.840  -2.330  1.00  0.00            
ATOM     14  N   PRO     3       3.300   4.890  -1.380  1.00  0.00            
ATOM     15  CA  PRO     3       3.210   5.610  -2.640  1.00  0.00            
ATOM     16  HA  PRO     3       2.410   5.160  -3.240  1.00  0.00            
ATOM     17  CB  PRO     3       2.810   7.040  -2.240  1.00  0.00            
ATOM     18  HB1 PRO     3       3.190   7.810  -2.930  1.00  0.00            
ATOM     19  HB2 PRO     3       1.720   7.130  -2.240  1.00  0.00            
ATOM     20  CG  PRO     3       3.340   7.210  -0.830  1.00  0.00            
ATOM     21  HG1 PRO     3       4.380   7.560  -0.880  1.00  0.00            
ATOM     22  HG2 PRO     3       2.780   7.940  -0.240  1.00  0.00            
ATOM     23  CD  PRO     3       3.310   5.800  -0.230  1.00  0.00            
ATOM     24  HD1 PRO     3       4.160   5.630   0.420  1.00  0.00            
ATOM     25  HD2 PRO     3       2.400   5.670   0.340  1.00  0.00            
ATOM     26  C   PRO     3       4.540   5.580  -3.420  1.00  0.00            
ATOM     27  O   PRO     3       5.600   5.480  -2.790  1.00  0.00            
ATOM     28  N   PRO     4       4.510   5.670  -4.760  1.00  0.00            
ATOM     29  CA  PRO     4       5.730   5.740  -5.570  1.00  0.00            
ATOM     30  HA  PRO     4       6.420   4.950  -5.270  1.00  0.00            
ATOM     31  CB  PRO     4       5.250   5.500  -7.010  1.00  0.00            
ATOM     32  HB1 PRO     4       5.870   6.000  -7.760  1.00  0.00            
ATOM     33  HB2 PRO     4       5.280   4.430  -7.230  1.00  0.00            
ATOM     34  CG  PRO     4       3.810   5.990  -7.030  1.00  0.00            
ATOM     35  HG1 PRO     4       3.800   7.060  -7.250  1.00  0.00            
ATOM     36  HG2 PRO     4       3.200   5.490  -7.780  1.00  0.00            
ATOM     37  CD  PRO     4       3.310   5.760  -5.600  1.00  0.00            
ATOM     38  HD1 PRO     4       2.650   6.570  -5.280  1.00  0.00            
ATOM     39  HD2 PRO     4       2.770   4.820  -5.540  1.00  0.00            
ATOM     40  C   PRO     4       6.420   7.100  -5.400  1.00  0.00            
ATOM     41  O   PRO     4       5.790   8.090  -5.010  1.00  0.00            
ATOM     42  N   GLY     5       7.710   7.170  -5.740  1.00  0.00            
ATOM     43  H   GLY     5       8.150   6.360  -6.150  1.00  0.00            
ATOM     44  CA  GLY     5       8.490   8.390  -5.600  1.00  0.00            
ATOM     45  HA1 GLY     5       8.180   8.940  -4.720  1.00  0.00            
ATOM     46  HA2 GLY     5       9.540   8.130  -5.460  1.00  0.00            
ATOM     47  C   GLY     5       8.370   9.210  -6.890  1.00  0.00            
ATOM     48  O   GLY     5       8.200   8.630  -7.960  1.00  0.00            
ATOM     49  N   PRO     6       8.430  10.560  -6.810  1.00  0.00            
ATOM     50  CA  PRO     6       8.260  11.420  -7.980  1.00  0.00            
ATOM     51  HA  PRO     6       7.350  11.110  -8.500  1.00  0.00            
ATOM     52  CB  PRO     6       8.070  12.830  -7.400  1.00  0.00            
ATOM     53  HB1 PRO     6       8.450  13.620  -8.050  1.00  0.00            
ATOM     54  HB2 PRO     6       7.010  13.020  -7.230  1.00  0.00            
ATOM     55  CG  PRO     6       8.800  12.800  -6.060  1.00  0.00            
ATOM     56  HG1 PRO     6       9.850  13.050  -6.210  1.00  0.00            
ATOM     57  HG2 PRO     6       8.390  13.510  -5.330  1.00  0.00            
ATOM     58  CD  PRO     6       8.680  11.340  -5.600  1.00  0.00            
ATOM     59  HD1 PRO     6       9.590  11.020  -5.080  1.00  0.00            
ATOM     60  HD2 PRO     6       7.840  11.230  -4.920  1.00  0.00            
ATOM     61  C   PRO     6       9.470  11.330  -8.920  1.00  0.00            
ATOM     62  O   PRO     6      10.580  11.070  -8.460  1.00  0.00            
ATOM     63  N   PRO     7       9.280  11.560 -10.240  1.00  0.00            
ATOM     64  CA  PRO     7      10.390  11.580 -11.200  1.00  0.00            
ATOM     65  HA  PRO     7      11.010  10.700 -11.070  1.00  0.00            
ATOM     66  CB  PRO     7       9.710  11.550 -12.580  1.00  0.00            
ATOM     67  HB1 PRO     7      10.280  12.050 -13.360  1.00  0.00            
ATOM     68  HB2 PRO     7       9.580  10.510 -12.890  1.00  0.00            
ATOM     69  CG  PRO     7       8.340  12.180 -12.350  1.00  0.00            
ATOM     70  HG1 PRO     7       8.430  13.260 -12.470  1.00  0.00            
ATOM     71  HG2 PRO     7       7.590  11.830 -13.050  1.00  0.00            
ATOM     72  CD  PRO     7       8.010  11.860 -10.890  1.00  0.00            
ATOM     73  HD1 PRO     7       7.490  12.690 -10.420  1.00  0.00            
ATOM     74  HD2 PRO     7       7.370  10.980 -10.840  1.00  0.00            
ATOM     75  C   PRO     7      11.250  12.840 -11.000  1.00  0.00            
ATOM     76  O   PRO     7      10.800  13.840 -10.440  1.00  0.00            
ATOM     77  N   GLY     8      12.490  12.800 -11.500  1.00  0.00            
ATOM     78  H   GLY     8      12.780  12.000 -12.050  1.00  0.00            
ATOM     79  CA  GLY     8      13.420  13.910 -11.360  1.00  0.00            
ATOM     80  HA1 GLY     8      13.290  14.400 -10.390  1.00  0.00            
ATOM     81  HA2 GLY     8      14.440  13.510 -11.370  1.00  0.00            
ATOM     82  C   GLY     8      13.260  14.870 -12.540  1.00  0.00            
ATOM     83  O   GLY     8      12.910  14.420 -13.640  1.00  0.00            
ATOM     84  N   PRO     9      13.490  16.180 -12.340  1.00  0.00            
ATOM     85  CA  PRO     9      13.270  17.180 -13.390  1.00  0.00            
ATOM     86  HA  PRO     9      12.280  17.030 -13.810  1.00  0.00            
ATOM     87  CB  PRO     9      13.310  18.530 -12.650  1.00  0.00            
ATOM     88  HB1 PRO     9      13.690  19.350 -13.270  1.00  0.00            
ATOM     89  HB2 PRO     9      12.310  18.800 -12.330  1.00  0.00            
ATOM     90  CG  PRO     9      14.190  18.280 -11.430  1.00  0.00            
ATOM     91  HG1 PRO     9      15.230  18.440 -11.700  1.00  0.00            
ATOM     92  HG2 PRO     9      13.950  18.940 -10.600  1.00  0.00            
ATOM     93  CD  PRO     9      13.960  16.800 -11.100  1.00  0.00            
ATOM     94  HD1 PRO     9      14.880  16.340 -10.730  1.00  0.00            
ATOM     95  HD2 PRO     9      13.190  16.700 -10.340  1.00  0.00            
ATOM     96  C   PRO     9      14.350  17.090 -14.490  1.00  0.00            
ATOM     97  O   PRO     9      15.480  16.700 -14.200  1.00  0.00            
ATOM     98  N   PRO    10      14.020  17.470 -15.750  1.00  0.00            
ATOM     99  CA  PRO    10      14.990  17.490 -16.840  1.00  0.00            
ATOM    100  HA  PRO    10      15.520  16.540 -16.870  1.00  0.00            
ATOM    101  CB  PRO    10      14.140  17.650 -18.110  1.00  0.00            
ATOM    102  HB1 PRO    10      14.660  18.180 -18.910  1.00  0.00            
ATOM    103  HB2 PRO    10      13.860  16.670 -18.490  1.00  0.00            
ATOM    104  CG  PRO    10      12.890  18.390 -17.650  1.00  0.00            
ATOM    105  HG1 PRO    10      13.070  19.460 -17.680  1.00  0.00            
ATOM    106  HG2 PRO    10      12.020  18.180 -18.270  1.00  0.00            
ATOM    107  CD  PRO    10      12.710  17.950 -16.190  1.00  0.00            
ATOM    108  HD1 PRO    10      12.340  18.770 -15.580  1.00  0.00            
ATOM    109  HD2 PRO    10      11.990  17.130 -16.130  1.00  0.00            
ATOM    110  C   PRO    10      16.000  18.630 -16.650  1.00  0.00            
ATOM    111  O   PRO    10      15.680  19.670 -16.080  1.00  0.00            
ATOM    112  N   LYS    11      17.220  18.440 -17.150  1.00  0.00            
ATOM    113  H   LYS    11      17.390  17.600 -17.690  1.00  0.00            
ATOM    114  CA  LYS    11      18.250  19.470 -17.150  1.00  0.00            
ATOM    115  HA  LYS    11      18.290  19.930 -16.160  1.00  0.00            
ATOM    116  CB  LYS    11      19.620  18.820 -17.480  1.00  0.00            
ATOM    117  HB1 LYS    11      19.790  17.990 -16.790  1.00  0.00            
ATOM    118  HB2 LYS    11      19.590  18.390 -18.480  1.00  0.00            
ATOM    119  CG  LYS    11      20.800  19.810 -17.380  1.00  0.00            
ATOM    120  HG1 LYS    11      20.650  20.620 -18.090  1.00  0.00            
ATOM    121  HG2 LYS    11      20.810  20.270 -16.390  1.00  0.00            
ATOM    122  CD  LYS    11      22.180  19.200 -17.680  1.00  0.00            
ATOM    123  HD1 LYS    11      22.410  18.450 -16.930  1.00  0.00            
ATOM    124  HD2 LYS    11      22.140  18.690 -18.640  1.00  0.00            
ATOM    125  CE  LYS    11      23.260  20.300 -17.710  1.00  0.00            
ATOM    126  HE1 LYS    11      23.010  21.040 -18.470  1.00  0.00            
ATOM    127  HE2 LYS    11      23.280  20.820 -16.750  1.00  0.00            
ATOM    128  NZ  LYS    11      24.600  19.750 -17.990  1.00  0.00            
ATOM    129  HZ1 LYS    11      25.270  20.500 -17.990  1.00  0.00            
ATOM    130  HZ2 LYS    11      24.850  19.080 -17.290  1.00  0.00            
ATOM    131  HZ3 LYS    11      24.600  19.310 -18.900  1.00  0.00            
ATOM    132  C   LYS    11      17.900  20.530 -18.200  1.00  0.00            
ATOM    133  O   LYS    11      17.370  20.210 -19.270  1.00  0.00            
ATOM    134  N   GLY    12      18.260  21.790 -17.940  1.00  0.00            
ATOM    135  H   GLY    12      18.700  21.990 -17.050  1.00  0.00            
ATOM    136  CA  GLY    12      18.030  22.900 -18.850  1.00  0.00            
ATOM    137  HA1 GLY    12      16.990  22.850 -19.210  1.00  0.00            
ATOM    138  HA2 GLY    12      18.140  23.840 -18.320  1.00  0.00            
ATOM    139  C   GLY    12      19.040  22.870 -20.010  1.00  0.00            
ATOM    140  O   GLY    12      20.160  22.390 -19.820  1.00  0.00            
ATOM    141  N   PRO    13      18.660  23.370 -21.210  1.00  0.00            
ATOM    142  CA  PRO    13      19.520  23.320 -22.400  1.00  0.00            
ATOM    143  HA  PRO    13      19.870  22.300 -22.520  1.00  0.00            
ATOM    144  CB  PRO    13      18.580  23.700 -23.560  1.00  0.00            
ATOM    145  HB1 PRO    13      19.080  24.220 -24.370  1.00  0.00            
ATOM    146  HB2 PRO    13      18.140  22.790 -23.980  1.00  0.00            
ATOM    147  CG  PRO    13      17.480  24.540 -22.930  1.00  0.00            
ATOM    148  HG1 PRO    13      17.800  25.590 -22.920  1.00  0.00            
ATOM    149  HG2 PRO    13      16.540  24.490 -23.470  1.00  0.00            
ATOM    150  CD  PRO    13      17.380  24.030 -21.490  1.00  0.00            
ATOM    151  HD1 PRO    13      17.170  24.840 -20.790  1.00  0.00            
ATOM    152  HD2 PRO    13      16.580  23.290 -21.420  1.00  0.00            
ATOM    153  C   PRO    13      20.710  24.290 -22.270  1.00  0.00            
ATOM    154  O   PRO    13      20.620  25.270 -21.530  1.00  0.00            
ATOM    155  N   PRO    14      21.830  24.030 -22.980  1.00  0.00            
ATOM    156  CA  PRO    14      22.960  24.960 -23.020  1.00  0.00            
ATOM    157  HA  PRO    14      23.230  25.280 -22.010  1.00  0.00            
ATOM    158  CB  PRO    14      24.110  24.140 -23.640  1.00  0.00            
ATOM    159  HB1 PRO    14      24.820  24.750 -24.210  1.00  0.00            
ATOM    160  HB2 PRO    14      24.660  23.640 -22.850  1.00  0.00            
ATOM    161  CG  PRO    14      23.410  23.110 -24.520  1.00  0.00            
ATOM    162  HG1 PRO    14      23.240  23.530 -25.510  1.00  0.00            
ATOM    163  HG2 PRO    14      24.000  22.200 -24.650  1.00  0.00            
ATOM    164  CD  PRO    14      22.060  22.860 -23.840  1.00  0.00            
ATOM    165  HD1 PRO    14      21.270  22.740 -24.570  1.00  0.00            
ATOM    166  HD2 PRO    14      22.110  21.970 -23.220  1.00  0.00            
ATOM    167  C   PRO    14      22.610  26.200 -23.860  1.00  0.00            
ATOM    168  O   PRO    14      21.700  26.170 -24.690  1.00  0.00            
ATOM    169  N   GLY    15      23.360  27.290 -23.670  1.00  0.00            
ATOM    170  H   GLY    15      24.170  27.240 -23.060  1.00  0.00            
ATOM    171  CA  GLY    15      23.140  28.530 -24.390  1.00  0.00            
ATOM    172  HA1 GLY    15      22.070  28.680 -24.560  1.00  0.00            
ATOM    173  HA2 GLY    15      23.480  29.370 -23.780  1.00  0.00            
ATOM    174  C   GLY    15      23.940  28.520 -25.690  1.00  0.00            
ATOM    175  O   GLY    15      25.000  27.870 -25.740  1.00  0.00            
ATOM    176  N   PRO    16      23.470  29.190 -26.760  1.00  0.00            
ATOM    177  CA  PRO    16      24.140  29.180 -28.060  1.00  0.00            
ATOM    178  HA  PRO    16      24.350  28.140 -28.330  1.00  0.00            
ATOM    179  CB  PRO    16      23.110  29.770 -29.040  1.00  0.00            
ATOM    180  HB1 PRO    16      23.560  30.310 -29.870  1.00  0.00            
ATOM    181  HB2 PRO    16      22.510  28.960 -29.460  1.00  0.00            
ATOM    182  CG  PRO    16      22.230  30.660 -28.180  1.00  0.00            
ATOM    183  HG1 PRO    16      22.680  31.660 -28.120  1.00  0.00            
ATOM    184  HG2 PRO    16      21.220  30.780 -28.570  1.00  0.00            
ATOM    185  CD  PRO    16      22.260  30.010 -26.790  1.00  0.00            
ATOM    186  HD1 PRO    16      22.250  30.770 -26.000  1.00  0.00            
ATOM    187  HD2 PRO    16      21.380  29.370 -26.660  1.00  0.00            
ATOM    188  C   PRO    16      25.440  30.000 -28.020  1.00  0.00            
ATOM    189  O   PRO    16      25.540  30.950 -27.240  1.00  0.00            
ATOM    190  N   PRO    17      26.440  29.660 -28.870  1.00  0.00            
ATOM    191  CA  PRO    17      27.680  30.430 -28.970  1.00  0.00            
ATOM    192  HA  PRO    17      28.090  30.620 -27.980  1.00  0.00            
ATOM    193  CB  PRO    17      28.630  29.530 -29.770  1.00  0.00            
ATOM    194  HB1 PRO    17      29.360  30.090 -30.360  1.00  0.00            
ATOM    195  HB2 PRO    17      29.190  28.900 -29.090  1.00  0.00            
ATOM    196  CG  PRO    17      27.720  28.670 -30.640  1.00  0.00            
ATOM    197  HG1 PRO    17      27.500  29.200 -31.570  1.00  0.00            
ATOM    198  HG2 PRO    17      28.160  27.710 -30.900  1.00  0.00            
ATOM    199  CD  PRO    17      26.430  28.540 -29.820  1.00  0.00            
ATOM    200  HD1 PRO    17      25.560  28.560 -30.460  1.00  0.00            
ATOM    201  HD2 PRO    17      26.440  27.600 -29.260  1.00  0.00            
ATOM    202  C   PRO    17      27.430  31.780 -29.670  1.00  0.00            
ATOM    203  O   PRO    17      26.440  31.950 -30.390  1.00  0.00            
ATOM    204  N   GLY    18      28.340  32.740 -29.480  1.00  0.00            
ATOM    205  H   GLY    18      29.180  32.520 -28.960  1.00  0.00            
ATOM    206  CA  GLY    18      28.210  34.070 -30.040  1.00  0.00            
ATOM    207  HA1 GLY    18      27.160  34.370 -30.060  1.00  0.00            
ATOM    208  HA2 GLY    18      28.730  34.780 -29.390  1.00  0.00            
ATOM    209  C   GLY    18      28.870  34.120 -31.430  1.00  0.00            
ATOM    210  O   GLY    18      29.830  33.390 -31.660  1.00  0.00            
ATOM    211  N   PRO    19      28.350  34.950 -32.360  1.00  0.00            
ATOM    212  CA  PRO    19      28.850  35.000 -33.740  1.00  0.00            
ATOM    213  HA  PRO    19      28.900  33.970 -34.110  1.00  0.00            
ATOM    214  CB  PRO    19      27.780  35.780 -34.510  1.00  0.00            
ATOM    215  HB1 PRO    19      28.180  36.340 -35.360  1.00  0.00            
ATOM    216  HB2 PRO    19      27.040  35.080 -34.910  1.00  0.00            
ATOM    217  CG  PRO    19      27.130  36.670 -33.470  1.00  0.00            
ATOM    218  HG1 PRO    19      27.690  37.600 -33.390  1.00  0.00            
ATOM    219  HG2 PRO    19      26.100  36.940 -33.720  1.00  0.00            
ATOM    220  CD  PRO    19      27.250  35.890 -32.160  1.00  0.00            
ATOM    221  HD1 PRO    19      27.420  36.560 -31.320  1.00  0.00            
ATOM    222  HD2 PRO    19      26.330  35.330 -31.980  1.00  0.00            
ATOM    223  C   PRO    19      30.240  35.670 -33.830  1.00  0.00            
ATOM    224  O   PRO    19      30.540  36.540 -33.000  1.00  0.00            
ATOM    225  N   PRO    20      31.080  35.300 -34.820  1.00  0.00            
ATOM    226  CA  PRO    20      32.400  35.900 -35.010  1.00  0.00            
ATOM    227  HA  PRO    20      32.920  35.960 -34.050  1.00  0.00            
ATOM    228  CB  PRO    20      33.130  34.930 -35.950  1.00  0.00            
ATOM    229  HB1 PRO    20      33.880  35.410 -36.580  1.00  0.00            
ATOM    230  HB2 PRO    20      33.640  34.160 -35.360  1.00  0.00            
ATOM    231  CG  PRO    20      32.020  34.280 -36.770  1.00  0.00            
ATOM    232  HG1 PRO    20      31.780  34.910 -37.630  1.00  0.00            
ATOM    233  HG2 PRO    20      32.280  33.290 -37.140  1.00  0.00            
ATOM    234  CD  PRO    20      30.820  34.260 -35.820  1.00  0.00            
ATOM    235  HD1 PRO    20      29.880  34.440 -36.350  1.00  0.00            
ATOM    236  HD2 PRO    20      30.750  33.290 -35.320  1.00  0.00            
ATOM    237  C   PRO    20      32.300  37.310 -35.620  1.00  0.00            
ATOM    238  O   PRO    20      31.400  37.600 -36.410  1.00  0.00            
ATOM    239  N   NH2    21      33.230  38.190 -35.290  1.00  0.00            
ATOM    240  H1  NH2    21      33.950  37.950 -34.630  1.00  0.00            
ATOM    241  H2  NH2    21      33.150  39.120 -35.690  1.00  0.00            
TER
ENDMDL



If you find results from this site helpful for your research, please cite one of our papers:

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.