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.
elNémo will be down on january 27th, between 7:00 and 10:00 pm UTC, due to network maintenance.
Sorry for the inconvenience.


***  withca_cutoff10_3_2  ***

elNémo ID: 21011307540185389

Job options:

ID        	=	 21011307540185389
JOBID     	=	 withca_cutoff10_3_2
USERID    	=	 unknown
PRIVAT    	=	 0

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

DOPROJMODS	=	 0
DORMSD    	=	 0

NRBL      	=	 0
CUTOFF    	=	 10
CAONLY    	=	 0


Input data for this run:

HEADER withca_cutoff10_3_2

REMARK    GENERATED BY TRJCONV
TITLE     Protein in water t= 900000.00000 step= 450000000
REMARK    THIS IS A SIMULATION BOX
CRYST1   89.183   89.183   89.183  60.00  60.00  90.00 P 1           1
MODEL        1
ATOM      1  CA  ALA     2     229.950 265.310  96.520  1.00  0.00           C
ATOM      2  CA  CYS     3     229.670 262.700  99.390  1.00  0.00           C
ATOM      3  CA  PRO     4     226.410 261.130 100.830  1.00  0.00           C
ATOM      4  CA  LEU     5     225.750 263.670 103.660  1.00  0.00           C
ATOM      5  CA  GLU     6     226.830 266.680 101.500  1.00  0.00           C
ATOM      6  CA  LYS     7     223.960 265.650  99.180  1.00  0.00           C
ATOM      7  CA  ALA     8     221.400 264.890 102.000  1.00  0.00           C
ATOM      8  CA  LEU     9     222.170 268.480 103.070  1.00  0.00           C
ATOM      9  CA  ASP    10     221.480 269.640  99.370  1.00  0.00           C
ATOM     10  CA  VAL    11     217.990 267.960  99.260  1.00  0.00           C
ATOM     11  CA  MET    12     217.270 268.860 102.920  1.00  0.00           C
ATOM     12  CA  VAL    13     217.910 272.660 102.140  1.00  0.00           C
ATOM     13  CA  SER    14     216.180 272.510  98.650  1.00  0.00           C
ATOM     14  CA  THR    15     212.970 271.230 100.360  1.00  0.00           C
ATOM     15  CA  PHE    16     212.780 274.380 102.400  1.00  0.00           C
ATOM     16  CA  HIS    17     212.890 276.290  99.100  1.00  0.00           C
ATOM     17  CA  LYS    18     209.950 273.990  97.870  1.00  0.00           C
ATOM     18  CA  TYR    19     207.330 275.150 100.350  1.00  0.00           C
ATOM     19  CA  SER    20     208.650 278.320 102.170  1.00  0.00           C
ATOM     20  CA  GLY    21     207.050 281.000  99.770  1.00  0.00           C
ATOM     21  CA  LYS    22     203.870 278.970  99.080  1.00  0.00           C
ATOM     22  CA  GLU    23     201.730 281.710 100.950  1.00  0.00           C
ATOM     23  CA  GLY    24     204.250 284.530 100.290  1.00  0.00           C
ATOM     24  CA  ASP    25     207.520 285.500 102.020  1.00  0.00           C
ATOM     25  CA  LYS    26     209.980 282.590 100.990  1.00  0.00           C
ATOM     26  CA  PHE    27     212.720 283.530 103.690  1.00  0.00           C
ATOM     27  CA  LYS    28     210.510 281.590 106.370  1.00  0.00           C
ATOM     28  CA  LEU    29     208.200 278.750 106.660  1.00  0.00           C
ATOM     29  CA  ASN    30     204.580 279.550 108.130  1.00  0.00           C
ATOM     30  CA  LYS    31     201.710 277.300 109.370  1.00  0.00           C
ATOM     31  CA  SER    32     200.080 276.410 106.040  1.00  0.00           C
ATOM     32  CA  GLU    33     203.620 275.630 104.600  1.00  0.00           C
ATOM     33  CA  LEU    34     204.770 273.640 107.710  1.00  0.00           C
ATOM     34  CA  LYS    35     201.430 271.810 107.230  1.00  0.00           C
ATOM     35  CA  GLU    36     202.590 270.780 103.760  1.00  0.00           C
ATOM     36  CA  LEU    37     206.210 269.950 104.780  1.00  0.00           C
ATOM     37  CA  LEU    38     205.090 267.480 107.440  1.00  0.00           C
ATOM     38  CA  THR    39     202.080 265.960 105.530  1.00  0.00           C
ATOM     39  CA  ARG    40     203.940 265.510 102.030  1.00  0.00           C
ATOM     40  CA  GLU    41     207.740 265.370 102.870  1.00  0.00           C
ATOM     41  CA  LEU    42     207.580 263.360 106.160  1.00  0.00           C
ATOM     42  CA  PRO    43     204.640 260.880 105.970  1.00  0.00           C
ATOM     43  CA  SER    44     206.300 257.970 108.040  1.00  0.00           C
ATOM     44  CA  PHE    45     206.780 260.440 110.970  1.00  0.00           C
ATOM     45  CA  LEU    46     203.090 261.290 110.760  1.00  0.00           C
ATOM     46  CA  GLY    47     202.320 257.480 110.840  1.00  0.00           C
ATOM     47  CA  LYS    48     198.540 256.610 110.080  1.00  0.00           C
ATOM     48  CA  ARG    49     197.310 260.240 110.170  1.00  0.00           C
ATOM     49  CA  THR    50     196.660 262.950 107.560  1.00  0.00           C
ATOM     50  CA  ASP    51     195.040 265.960 109.360  1.00  0.00           C
ATOM     51  CA  GLU    52     195.570 269.340 111.330  1.00  0.00           C
ATOM     52  CA  ALA    53     195.520 267.790 114.840  1.00  0.00           C
ATOM     53  CA  ALA    54     198.280 265.240 113.870  1.00  0.00           C
ATOM     54  CA  PHE    55     200.160 267.900 112.010  1.00  0.00           C
ATOM     55  CA  GLN    56     200.100 270.110 115.160  1.00  0.00           C
ATOM     56  CA  LYS    57     201.120 267.220 117.570  1.00  0.00           C
ATOM     57  CA  LEU    58     204.190 266.150 115.570  1.00  0.00           C
ATOM     58  CA  MET    59     205.050 270.040 115.200  1.00  0.00           C
ATOM     59  CA  SER    60     204.750 270.560 119.060  1.00  0.00           C
ATOM     60  CA  ASN    61     207.000 267.550 119.730  1.00  0.00           C
ATOM     61  CA  LEU    62     209.430 269.190 117.160  1.00  0.00           C
ATOM     62  CA  ASP    63     209.290 272.740 118.630  1.00  0.00           C
ATOM     63  CA  SER    64     209.310 274.590 121.990  1.00  0.00           C
ATOM     64  CA  ASN    65     207.660 277.820 120.880  1.00  0.00           C
ATOM     65  CA  ARG    66     204.340 276.760 118.950  1.00  0.00           C
ATOM     66  CA  ASP    67     204.290 280.020 116.860  1.00  0.00           C
ATOM     67  CA  ASN    68     204.280 277.890 113.600  1.00  0.00           C
ATOM     68  CA  GLU    69     207.010 280.270 112.250  1.00  0.00           C
ATOM     69  CA  VAL    70     210.620 278.920 111.330  1.00  0.00           C
ATOM     70  CA  ASP    71     213.220 280.980 109.340  1.00  0.00           C
ATOM     71  CA  PHE    72     215.940 279.450 107.240  1.00  0.00           C
ATOM     72  CA  GLN    73     218.520 279.950 110.080  1.00  0.00           C
ATOM     73  CA  GLU    74     216.040 278.240 112.520  1.00  0.00           C
ATOM     74  CA  TYR    75     215.570 275.330 110.070  1.00  0.00           C
ATOM     75  CA  CYS    76     219.250 274.450 110.650  1.00  0.00           C
ATOM     76  CA  VAL    77     218.200 273.260 114.160  1.00  0.00           C
ATOM     77  CA  PHE    78     214.650 271.990 113.070  1.00  0.00           C
ATOM     78  CA  LEU    79     216.370 269.400 110.730  1.00  0.00           C
ATOM     79  CA  SER    80     218.430 268.100 113.710  1.00  0.00           C
ATOM     80  CA  CYS    81     215.250 267.540 115.890  1.00  0.00           C
ATOM     81  CA  ILE    82     213.860 265.460 112.970  1.00  0.00           C
ATOM     82  CA  ALA    83     217.270 263.610 112.890  1.00  0.00           C
ATOM     83  CA  MET    84     216.660 263.080 116.690  1.00  0.00           C
ATOM     84  CA  MET    85     213.300 261.310 115.660  1.00  0.00           C
ATOM     85  CA  CYS    86     215.170 259.450 112.870  1.00  0.00           C
ATOM     86  CA  ASN    87     217.630 257.940 115.450  1.00  0.00           C
ATOM     87  CA  GLU    88     214.720 256.530 117.660  1.00  0.00           C
ATOM     88  CA  PHE    89     213.270 254.770 114.540  1.00  0.00           C
ATOM     89  CA  PHE    90     210.190 256.980 114.930  1.00  0.00           C
ATOM     90  CA  GLU    91     206.840 256.550 113.430  1.00  0.00           C
ATOM     91  CA  GLY    92     203.470 258.100 114.560  1.00  0.00           C
ATOM     92  CA  PHE    93     201.150 257.290 117.670  1.00  0.00           C
ATOM     93  CA  PRO    94     197.660 258.620 118.430  1.00  0.00           C
ATOM     94  CA  ALA     2     210.670 256.440 102.510  1.00  0.00           C
ATOM     95  CA  CYS     3     210.220 259.800 100.690  1.00  0.00           C
ATOM     96  CA  PRO     4     213.500 261.860  99.980  1.00  0.00           C
ATOM     97  CA  LEU     5     213.530 264.000 103.190  1.00  0.00           C
ATOM     98  CA  GLU     6     213.060 260.680 105.230  1.00  0.00           C
ATOM     99  CA  LYS     7     216.200 259.220 103.480  1.00  0.00           C
ATOM    100  CA  ALA     8     218.190 262.450 103.700  1.00  0.00           C
ATOM    101  CA  LEU     9     217.560 262.120 107.510  1.00  0.00           C
ATOM    102  CA  ASP    10     218.690 258.500 107.490  1.00  0.00           C
ATOM    103  CA  VAL    11     222.240 259.550 106.290  1.00  0.00           C
ATOM    104  CA  MET    12     222.310 262.090 109.180  1.00  0.00           C
ATOM    105  CA  VAL    13     221.830 259.290 111.780  1.00  0.00           C
ATOM    106  CA  SER    14     224.090 256.760 110.100  1.00  0.00           C
ATOM    107  CA  THR    15     227.090 259.110 109.790  1.00  0.00           C
ATOM    108  CA  PHE    16     227.530 259.080 113.700  1.00  0.00           C
ATOM    109  CA  HIS    17     226.880 255.250 113.950  1.00  0.00           C
ATOM    110  CA  LYS    18     229.450 254.510 111.040  1.00  0.00           C
ATOM    111  CA  TYR    19     232.140 256.690 112.820  1.00  0.00           C
ATOM    112  CA  SER    20     231.780 255.770 116.540  1.00  0.00           C
ATOM    113  CA  GLY    21     234.300 252.910 116.010  1.00  0.00           C
ATOM    114  CA  LYS    22     236.770 254.610 113.520  1.00  0.00           C
ATOM    115  CA  GLU    23     239.430 254.580 116.320  1.00  0.00           C
ATOM    116  CA  GLY    24     238.070 251.660 118.340  1.00  0.00           C
ATOM    117  CA  ASP    25     235.220 251.580 121.100  1.00  0.00           C
ATOM    118  CA  LYS    26     232.130 251.530 118.800  1.00  0.00           C
ATOM    119  CA  PHE    27     229.880 252.780 121.690  1.00  0.00           C
ATOM    120  CA  LYS    28     230.720 256.600 121.540  1.00  0.00           C
ATOM    121  CA  LEU    29     232.030 259.330 119.230  1.00  0.00           C
ATOM    122  CA  ASN    30     235.450 260.750 120.260  1.00  0.00           C
ATOM    123  CA  LYS    31     237.310 263.950 119.450  1.00  0.00           C
ATOM    124  CA  SER    32     239.610 262.080 117.080  1.00  0.00           C
ATOM    125  CA  GLU    33     236.730 260.510 115.260  1.00  0.00           C
ATOM    126  CA  LEU    34     234.890 263.870 114.820  1.00  0.00           C
ATOM    127  CA  LYS    35     238.030 265.060 112.810  1.00  0.00           C
ATOM    128  CA  GLU    36     238.000 261.640 110.860  1.00  0.00           C
ATOM    129  CA  LEU    37     234.250 262.310 110.050  1.00  0.00           C
ATOM    130  CA  LEU    38     234.890 265.980 109.020  1.00  0.00           C
ATOM    131  CA  THR    39     237.780 265.100 106.530  1.00  0.00           C
ATOM    132  CA  ARG    40     235.870 262.300 104.670  1.00  0.00           C
ATOM    133  CA  GLU    41     232.100 262.850 104.860  1.00  0.00           C
ATOM    134  CA  LEU    42     232.180 266.670 104.850  1.00  0.00           C
ATOM    135  CA  PRO    43     235.370 267.360 102.660  1.00  0.00           C
ATOM    136  CA  SER    44     233.450 270.350 101.050  1.00  0.00           C
ATOM    137  CA  PHE    45     233.280 272.100 104.540  1.00  0.00           C
ATOM    138  CA  LEU    46     236.750 270.920 105.500  1.00  0.00           C
ATOM    139  CA  GLY    47     239.140 273.910 105.550  1.00  0.00           C
ATOM    140  CA  LYS    48     236.890 276.210 103.400  1.00  0.00           C
ATOM    141  CA  ARG    49     234.180 276.840 106.170  1.00  0.00           C
ATOM    142  CA  THR    50     236.190 275.660 109.240  1.00  0.00           C
ATOM    143  CA  ASP    51     239.870 274.780 109.700  1.00  0.00           C
ATOM    144  CA  GLU    52     241.980 272.800 112.210  1.00  0.00           C
ATOM    145  CA  ALA    53     242.870 275.820 114.410  1.00  0.00           C
ATOM    146  CA  ALA    54     239.050 276.540 114.370  1.00  0.00           C
ATOM    147  CA  PHE    55     238.140 273.110 115.620  1.00  0.00           C
ATOM    148  CA  GLN    56     238.220 274.230 119.370  1.00  0.00           C
ATOM    149  CA  LYS    57     235.380 276.850 118.540  1.00  0.00           C
ATOM    150  CA  LEU    58     233.320 274.260 116.630  1.00  0.00           C
ATOM    151  CA  MET    59     233.900 271.760 119.570  1.00  0.00           C
ATOM    152  CA  SER    60     232.840 274.480 122.020  1.00  0.00           C
ATOM    153  CA  ASN    61     229.570 274.920 120.000  1.00  0.00           C
ATOM    154  CA  LEU    62     228.720 270.990 119.890  1.00  0.00           C
ATOM    155  CA  ASP    63     230.020 269.790 123.320  1.00  0.00           C
ATOM    156  CA  SER    64     228.240 270.540 126.550  1.00  0.00           C
ATOM    157  CA  ASN    65     230.750 269.530 129.210  1.00  0.00           C
ATOM    158  CA  ARG    66     234.540 269.090 128.450  1.00  0.00           C
ATOM    159  CA  ASP    67     235.230 265.230 128.510  1.00  0.00           C
ATOM    160  CA  ASN    68     236.880 264.730 125.010  1.00  0.00           C
ATOM    161  CA  GLU    69     233.720 262.880 123.720  1.00  0.00           C
ATOM    162  CA  VAL    70     230.520 263.550 121.730  1.00  0.00           C
ATOM    163  CA  ASP    71     226.940 262.390 122.200  1.00  0.00           C
ATOM    164  CA  PHE    72     224.480 261.990 119.410  1.00  0.00           C
ATOM    165  CA  GLN    73     222.600 265.080 120.650  1.00  0.00           C
ATOM    166  CA  GLU    74     225.940 266.940 120.820  1.00  0.00           C
ATOM    167  CA  TYR    75     226.550 265.770 117.190  1.00  0.00           C
ATOM    168  CA  CYS    76     223.010 267.220 116.280  1.00  0.00           C
ATOM    169  CA  VAL    77     224.430 270.810 117.280  1.00  0.00           C
ATOM    170  CA  PHE    78     227.410 269.910 115.010  1.00  0.00           C
ATOM    171  CA  LEU    79     225.110 269.050 112.090  1.00  0.00           C
ATOM    172  CA  SER    80     223.340 272.430 112.860  1.00  0.00           C
ATOM    173  CA  CYS    81     226.610 274.400 112.680  1.00  0.00           C
ATOM    174  CA  ILE    82     227.300 272.550 109.290  1.00  0.00           C
ATOM    175  CA  ALA    83     223.840 273.640 107.940  1.00  0.00           C
ATOM    176  CA  MET    84     224.700 277.150 109.200  1.00  0.00           C
ATOM    177  CA  MET    85     228.070 277.020 107.210  1.00  0.00           C
ATOM    178  CA  CYS    86     225.840 276.060 104.240  1.00  0.00           C
ATOM    179  CA  ASN    87     223.850 279.280 105.140  1.00  0.00           C
ATOM    180  CA  GLU    88     227.060 281.320 105.020  1.00  0.00           C
ATOM    181  CA  PHE    89     227.190 280.970 101.180  1.00  0.00           C
ATOM    182  CA  PHE    90     223.400 280.720 100.220  1.00  0.00           C
ATOM    183  CA  GLU    91     222.610 283.690  97.820  1.00  0.00           C
ATOM    184  CA  GLY    92     219.790 285.260  99.920  1.00  0.00           C
ATOM    185  CA  PHE    93     216.080 286.210  99.390  1.00  0.00           C
ATOM    186  CA  PRO    94     214.440 289.320  97.670  1.00  0.00           C
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.