NMR Restraints Grid

Result table
 (Save to zip file containing files for each block)

image mrblock_id pdb_id bmrb_id cing stage program type subtype subsubtype
596467 2n1o 25569 cing 4-filtered-FRED Wattos check violation distance


data_2n1o


save_distance_constraint_statistics_1
    _Distance_constraint_stats_list.Sf_category                   distance_constraint_statistics
    _Distance_constraint_stats_list.Constraint_list_ID            1
    _Distance_constraint_stats_list.Constraint_count              211
    _Distance_constraint_stats_list.Viol_count                    635
    _Distance_constraint_stats_list.Viol_total                    166.469
    _Distance_constraint_stats_list.Viol_max                      0.069
    _Distance_constraint_stats_list.Viol_rms                      0.0075
    _Distance_constraint_stats_list.Viol_average_all_restraints   0.0022
    _Distance_constraint_stats_list.Viol_average_violations_only  0.0138
    _Distance_constraint_stats_list.Cutoff_violation_report       0.500
    _Distance_constraint_stats_list.Details                       
;
Description of the tags in this list:
*  1 * Administrative tag
*  2 * Administrative tag
*  3 * Administrative tag
*  4 * ID of the restraint list.                                                              
*  5 * Number of restraints in list.                                                          
*  6 * Number of violated restraints (each model violation is used).                          
*  7 * Sum of violations in Angstrom.                                                         
*  8 * Maximum violation of a restraint without averaging in any way.                         
*  9 * Rms of violations over all restraints.                                                 
*  10 * Average violation over all restraints.                                                 
*  11 * Average violation over violated restraints.                                            
           This violation is averaged over only those models in which the restraint is violated.   
           These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).     
*  12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
*  13 * This tag                                                                               

Description of the tags in the per residue table below:
*  1 * Chain identifier (can be absent if none defined)                   
*  2 * Residue number                                                     
*  3 * Residue name                                                       
*  4 * Maximum violation in ensemble of models (without any averaging)
*  5 * Model number with the maximum violation
*  6 * Number of models with a violation above cutoff
*  7 * List of models (1 character per model) with a violation above cutoff.
           An '*' marks a violation above the cutoff. A '+' indicates the largest
           violation above the cutoff and a '-' marks the smallest violation over cutoff.
           For models  5, 15, 25,... a ' ' is replaced by a '.'.
           For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
*  8 * Administrative tag
*  9 * Administrative tag

Description of the tags in the per restraint table below:
*  1 * Restraint ID within restraint list.                                
           First node, FIRST member, first atom's:                              
*  2 * Chain identifier (can be absent if none defined)                   
*  3 * Residue number                                                     
*  4 * Residue name                                                       
*  5 * Name of (pseudo-)atom                                              
           First node, SECOND member, first atom's:                             
*  6 * Chain identifier (can be absent if none defined)                   
*  7 * Residue number                                                     
*  8 * Residue name                                                       
*  9 * Name of (pseudo-)atom                                              
           FIRST node's:
*  10 * Target distance value (Angstrom)
*  11 * Lower bound distance (Angstrom)
*  12 * Upper bound distance (Angstrom)
*  13 * Average distance in ensemble of models
*  14 * Minimum distance in ensemble of models
*  15 * Maximum distance in ensemble of models
*  16 * Maximum violation (without any averaging)
*  17 * Model number with the maximum violation
*  18 * Number of models with a violation above cutoff
*  19 * List of models with a violation above cutoff. See description above.
*  20 * Administrative tag
*  21 * Administrative tag
;


    loop_
       _Distance_constraint_stats_per_res.Atom_entity_assembly_ID
       _Distance_constraint_stats_per_res.Atom_comp_index_ID
       _Distance_constraint_stats_per_res.Atom_comp_ID
       _Distance_constraint_stats_per_res.Total_violation
       _Distance_constraint_stats_per_res.Max_violation
       _Distance_constraint_stats_per_res.Max_violation_model_number
       _Distance_constraint_stats_per_res.Over_cutoff_viol_count
       _Distance_constraint_stats_per_res.Over_cutoff_viol_per_model

       1  1 LEU 0.129 0.017 19 0 "[    .    1    .    ]" 
       1  2 PRO 0.112 0.017 19 0 "[    .    1    .    ]" 
       1  3 PRO 0.053 0.014  8 0 "[    .    1    .    ]" 
       1  4 GLY 0.000 0.000  . 0 "[    .    1    .    ]" 
       1  5 TRP 0.732 0.027  2 0 "[    .    1    .    ]" 
       1  6 GLU 0.191 0.020  5 0 "[    .    1    .    ]" 
       1  7 LYS 0.527 0.027 13 0 "[    .    1    .    ]" 
       1  8 ARG 0.179 0.020  5 0 "[    .    1    .    ]" 
       1  9 MET 0.000 0.000  . 0 "[    .    1    .    ]" 
       1 10 SER 0.085 0.015  4 0 "[    .    1    .    ]" 
       1 11 ARG 0.000 0.000  . 0 "[    .    1    .    ]" 
       1 13 SER 0.000 0.000  . 0 "[    .    1    .    ]" 
       1 14 GLY 0.000 0.000  . 0 "[    .    1    .    ]" 
       1 15 ARG 0.000 0.000  . 0 "[    .    1    .    ]" 
       1 16 VAL 0.285 0.027 19 0 "[    .    1    .    ]" 
       1 17 TYR 0.526 0.029  7 0 "[    .    1    .    ]" 
       1 18 TYR 1.178 0.027 16 0 "[    .    1    .    ]" 
       1 19 PHE 1.196 0.030 10 0 "[    .    1    .    ]" 
       1 20 ASN 0.136 0.016  6 0 "[    .    1    .    ]" 
       1 21 HIS 0.405 0.030 10 0 "[    .    1    .    ]" 
       1 22 ILE 0.256 0.027  2 0 "[    .    1    .    ]" 
       1 23 THR 0.060 0.018  6 0 "[    .    1    .    ]" 
       1 24 ASN 0.317 0.022  7 0 "[    .    1    .    ]" 
       1 25 ALA 0.002 0.002 18 0 "[    .    1    .    ]" 
       1 26 SER 0.149 0.010 10 0 "[    .    1    .    ]" 
       1 27 GLN 0.192 0.027 16 0 "[    .    1    .    ]" 
       1 28 TRP 1.219 0.029 16 0 "[    .    1    .    ]" 
       1 29 GLU 0.973 0.064 11 0 "[    .    1    .    ]" 
       1 30 ARG 0.214 0.019  8 0 "[    .    1    .    ]" 
       1 31 PRO 0.376 0.018 11 0 "[    .    1    .    ]" 
       1 32 SER 0.013 0.004  7 0 "[    .    1    .    ]" 
       2  2 ILE 0.378 0.022 13 0 "[    .    1    .    ]" 
       2  4 PRO 1.930 0.069  4 0 "[    .    1    .    ]" 
       2  5 PRO 1.700 0.069  4 0 "[    .    1    .    ]" 
       2  6 LEU 2.811 0.064 11 0 "[    .    1    .    ]" 
       2  7 PRO 1.062 0.056 17 0 "[    .    1    .    ]" 
       2  8 PHE 0.139 0.014 15 0 "[    .    1    .    ]" 
    stop_

    loop_
       _Distance_constraint_stats.Restraint_ID
       _Distance_constraint_stats.Atom_1_entity_assembly_ID
       _Distance_constraint_stats.Atom_1_comp_index_ID
       _Distance_constraint_stats.Atom_1_comp_ID
       _Distance_constraint_stats.Atom_1_ID
       _Distance_constraint_stats.Atom_2_entity_assembly_ID
       _Distance_constraint_stats.Atom_2_comp_index_ID
       _Distance_constraint_stats.Atom_2_comp_ID
       _Distance_constraint_stats.Atom_2_ID
       _Distance_constraint_stats.Node_1_distance_val
       _Distance_constraint_stats.Node_1_distance_lower_bound_val
       _Distance_constraint_stats.Node_1_distance_upper_bound_val
       _Distance_constraint_stats.Distance_average
       _Distance_constraint_stats.Distance_minimum
       _Distance_constraint_stats.Distance_maximum
       _Distance_constraint_stats.Max_violation
       _Distance_constraint_stats.Max_violation_model_number
       _Distance_constraint_stats.Over_cutoff_violation_count
       _Distance_constraint_stats.Over_cutoff_viol_per_model
       _Distance_constraint_stats.Distance_constraint_stats_ID

         1 1  1 LEU HA  1  2 PRO HD2  3.844 2.041 5.647 3.017 2.038 3.709 0.003 15 0 "[    .    1    .    ]" 1 
         2 1  1 LEU HA  1  2 PRO HG2  3.665     . 5.330 4.805 4.220 5.347 0.017 19 0 "[    .    1    .    ]" 1 
         3 1  1 LEU HA  1  5 TRP HD1  3.772 2.024 5.520 4.070 2.200 5.527 0.007  5 0 "[    .    1    .    ]" 1 
         4 1  1 LEU MD1 1  5 TRP HB2  4.247 2.134 6.360 3.806 2.130 4.689 0.004 14 0 "[    .    1    .    ]" 1 
         5 1  1 LEU MD1 1  5 TRP HD1  3.936 2.062 5.809 3.690 2.682 5.653     .  0 0 "[    .    1    .    ]" 1 
         6 1  1 LEU MD1 1  5 TRP HE3  4.190 2.121 6.259 5.034 3.806 6.266 0.008 18 0 "[    .    1    .    ]" 1 
         7 1  1 LEU MD1 1 31 PRO HG2  4.138 2.109 6.167 3.077 2.187 4.647     .  0 0 "[    .    1    .    ]" 1 
         8 1  1 LEU MD1 1 32 SER HB3  4.371 2.162 6.579 4.187 2.531 6.435     .  0 0 "[    .    1    .    ]" 1 
         9 1  1 LEU MD2 1  5 TRP HB2  4.066 2.092 6.039 3.616 2.089 5.292 0.003 18 0 "[    .    1    .    ]" 1 
        10 1  1 LEU MD2 1  5 TRP HD1  3.696 2.007 5.385 4.273 2.902 5.390 0.005  1 0 "[    .    1    .    ]" 1 
        11 1  1 LEU MD2 1  5 TRP HE3  4.190 2.121 6.260 5.251 4.148 6.268 0.008 10 0 "[    .    1    .    ]" 1 
        12 1  1 LEU MD2 1 18 TYR QD   3.979 2.072 5.887 4.462 2.352 5.738     .  0 0 "[    .    1    .    ]" 1 
        13 1  1 LEU MD2 1 18 TYR QE   3.921 2.059 5.783 4.433 2.713 5.790 0.007 19 0 "[    .    1    .    ]" 1 
        14 1  1 LEU MD2 1 32 SER HB3  3.870 2.047 5.694 4.681 2.047 5.698 0.004  7 0 "[    .    1    .    ]" 1 
        15 1  1 LEU HG  1  5 TRP HD1  3.739 2.017 5.461 3.913 2.240 5.465 0.004  6 0 "[    .    1    .    ]" 1 
        16 1  2 PRO HA  1  3 PRO HA   3.658     . 5.318 4.721 4.423 5.001     .  0 0 "[    .    1    .    ]" 1 
        17 1  2 PRO HA  1  3 PRO HD2  3.306     . 4.694 3.117 1.938 3.778     .  0 0 "[    .    1    .    ]" 1 
        18 1  2 PRO HA  1  3 PRO HD3  3.445     . 4.941 3.322 1.944 4.517 0.005 13 0 "[    .    1    .    ]" 1 
        19 1  2 PRO HA  1  3 PRO HG2  3.720 2.012 5.428 4.923 4.140 5.442 0.014  8 0 "[    .    1    .    ]" 1 
        20 1  2 PRO HA  1  5 TRP HD1  3.579     . 5.179 4.695 4.270 5.182 0.004  2 0 "[    .    1    .    ]" 1 
        21 1  2 PRO HB2 1  3 PRO HD2  3.789 2.028 5.549 3.601 3.003 4.141     .  0 0 "[    .    1    .    ]" 1 
        22 1  4 GLY HA3 1  5 TRP HD1  3.610     . 5.233 3.822 2.925 4.993     .  0 0 "[    .    1    .    ]" 1 
        23 1  5 TRP HA  1 20 ASN HA   2.997     . 4.082 2.547 2.251 3.440     .  0 0 "[    .    1    .    ]" 1 
        24 1  5 TRP HA  1 20 ASN HB3      . 2.439 5.417 4.161 3.149 4.866     .  0 0 "[    .    1    .    ]" 1 
        25 1  5 TRP HB3 1 18 TYR QD   3.525     . 5.082 3.094 2.317 3.606     .  0 0 "[    .    1    .    ]" 1 
        26 1  5 TRP HB3 1 18 TYR QE   3.577     . 5.175 4.908 4.053 5.200 0.024  7 0 "[    .    1    .    ]" 1 
        27 1  5 TRP HB3 1 31 PRO HG3  3.870 2.047 5.694 4.333 3.849 5.469     .  0 0 "[    .    1    .    ]" 1 
        28 1  5 TRP HD1 1 20 ASN HB2  2.941     . 4.049 3.993 3.522 4.065 0.016  6 0 "[    .    1    .    ]" 1 
        29 1  5 TRP HD1 1 22 ILE HG12 3.457     . 4.963 4.974 4.965 4.991 0.027  2 0 "[    .    1    .    ]" 1 
        30 1  5 TRP HD1 1 31 PRO HB3  3.873 2.048 5.699 5.702 5.531 5.717 0.018 11 0 "[    .    1    .    ]" 1 
        31 1  5 TRP HE3 1 20 ASN HA   3.513     . 5.061 4.793 4.199 5.068 0.007  2 0 "[    .    1    .    ]" 1 
        32 1  5 TRP HE3 1 31 PRO HD3  3.860 2.045 5.675 4.409 3.024 5.100     .  0 0 "[    .    1    .    ]" 1 
        33 1  5 TRP HH2 1 20 ASN HB3  5.602 2.447 8.758 4.278 3.786 5.019     .  0 0 "[    .    1    .    ]" 1 
        34 1  5 TRP HH2 1 25 ALA MB   3.563     . 5.150 3.769 2.299 4.736     .  0 0 "[    .    1    .    ]" 1 
        35 1  5 TRP HH2 1 31 PRO HB2  3.653     . 5.309 4.811 4.353 5.315 0.006 13 0 "[    .    1    .    ]" 1 
        36 1  5 TRP HZ2 1 20 ASN HB2  3.728 2.014 5.441 4.241 3.488 4.705     .  0 0 "[    .    1    .    ]" 1 
        37 1  5 TRP HZ2 1 20 ASN HB3  5.673 2.463 8.883 4.134 3.767 4.735     .  0 0 "[    .    1    .    ]" 1 
        38 1  5 TRP HZ2 1 25 ALA MB   3.686 2.004 5.367 4.473 3.207 5.369 0.002 18 0 "[    .    1    .    ]" 1 
        39 1  5 TRP HZ2 1 31 PRO HB2  3.858 2.044 5.672 4.442 3.972 5.078     .  0 0 "[    .    1    .    ]" 1 
        40 1  5 TRP HZ2 1 31 PRO HB3  4.030 2.084 5.977 3.272 2.779 3.632     .  0 0 "[    .    1    .    ]" 1 
        41 1  5 TRP HZ3 1 20 ASN HB2  3.486     . 5.014 4.299 3.875 5.021 0.007  6 0 "[    .    1    .    ]" 1 
        42 1  5 TRP HZ3 1 20 ASN HB3  5.440 2.409 8.471 4.354 3.328 5.046     .  0 0 "[    .    1    .    ]" 1 
        43 1  6 GLU HA  1  7 LYS HG2  3.449     . 4.948 4.433 3.277 4.956 0.008 11 0 "[    .    1    .    ]" 1 
        44 1  6 GLU HB2 1  8 ARG HB2  3.411     . 4.881 3.530 3.220 4.114     .  0 0 "[    .    1    .    ]" 1 
        45 1  6 GLU HB2 1  8 ARG HB3  3.240     . 4.579 4.568 4.241 4.599 0.020  5 0 "[    .    1    .    ]" 1 
        46 1  6 GLU HB2 1 19 PHE QD   3.606     . 5.226 2.768 2.159 4.692     .  0 0 "[    .    1    .    ]" 1 
        47 1  6 GLU HB3 1  8 ARG HB2  3.645     . 5.295 4.063 3.357 5.144     .  0 0 "[    .    1    .    ]" 1 
        48 1  6 GLU HB3 1 19 PHE QD   3.770 2.024 5.516 4.217 3.511 4.907     .  0 0 "[    .    1    .    ]" 1 
        49 1  6 GLU HG2 1 19 PHE QD   3.694 2.006 5.381 4.246 2.578 5.387 0.006  2 0 "[    .    1    .    ]" 1 
        50 1  6 GLU HG3 1 19 PHE QE   4.050 2.088 6.012 4.274 2.973 5.191     .  0 0 "[    .    1    .    ]" 1 
        51 1  7 LYS HA  1 18 TYR HA   3.325     . 4.729 2.905 2.484 3.377     .  0 0 "[    .    1    .    ]" 1 
        52 1  7 LYS HA  1 18 TYR QD   3.771 2.024 5.518 3.765 2.895 4.302     .  0 0 "[    .    1    .    ]" 1 
        53 1  7 LYS HA  1 18 TYR QE   3.920 2.059 5.782 4.856 3.839 5.288     .  0 0 "[    .    1    .    ]" 1 
        54 1  7 LYS HB2 1 18 TYR QD   3.766 2.023 5.508 5.373 4.704 5.535 0.027 13 0 "[    .    1    .    ]" 1 
        55 1  7 LYS HB3 1 18 TYR HA   3.901 2.054 5.748 5.201 4.516 5.756 0.007  4 0 "[    .    1    .    ]" 1 
        56 1  7 LYS HB3 1 18 TYR QD   3.957 2.067 5.848 5.206 4.543 5.807     .  0 0 "[    .    1    .    ]" 1 
        57 1  7 LYS HB3 1 18 TYR QE   3.874 2.048 5.700 5.248 4.691 5.712 0.011  8 0 "[    .    1    .    ]" 1 
        58 1  7 LYS HD2 1 18 TYR HA   3.555     . 5.136 4.732 2.933 5.162 0.025  6 0 "[    .    1    .    ]" 1 
        59 1  7 LYS HD2 1 18 TYR QD   3.783 2.027 5.540 3.650 2.019 5.179 0.008 17 0 "[    .    1    .    ]" 1 
        60 1  7 LYS HD2 1 18 TYR QE   3.761 2.022 5.500 3.008 2.015 4.973 0.007  3 0 "[    .    1    .    ]" 1 
        61 1  7 LYS HE2 1 18 TYR HA   3.246     . 4.589 4.588 4.541 4.607 0.018  8 0 "[    .    1    .    ]" 1 
        62 1  7 LYS HE2 1 18 TYR QD   3.454     . 4.957 4.032 1.965 4.664     .  0 0 "[    .    1    .    ]" 1 
        63 1  7 LYS HE2 1 18 TYR QE   3.579     . 5.179 3.660 2.090 4.568     .  0 0 "[    .    1    .    ]" 1 
        64 1  7 LYS HG2 1 18 TYR HA   3.463     . 4.974 4.065 2.936 4.996 0.023  7 0 "[    .    1    .    ]" 1 
        65 1  7 LYS HG2 1 18 TYR QD   3.388     . 4.840 3.141 2.120 4.049     .  0 0 "[    .    1    .    ]" 1 
        66 1  7 LYS HG2 1 18 TYR QE   3.390     . 4.845 3.274 1.935 4.832 0.001 15 0 "[    .    1    .    ]" 1 
        67 1  8 ARG HB2 1 17 TYR QE   4.155 2.113 6.197 4.480 4.138 4.831     .  0 0 "[    .    1    .    ]" 1 
        68 1  8 ARG HB3 1  9 MET HA   5.076 2.325 7.827 5.094 4.930 5.327     .  0 0 "[    .    1    .    ]" 1 
        69 1  8 ARG HB3 1 17 TYR QE   3.889 2.051 5.727 3.184 2.736 3.692     .  0 0 "[    .    1    .    ]" 1 
        70 1  8 ARG HB3 1 19 PHE HA   3.682 2.004 5.361 5.086 4.729 5.366 0.004 14 0 "[    .    1    .    ]" 1 
        71 1  8 ARG HB3 1 19 PHE QD   3.574     . 5.170 4.474 4.075 4.876     .  0 0 "[    .    1    .    ]" 1 
        72 1  8 ARG HG3 1 17 TYR QE   4.108 2.102 6.114 3.204 2.097 4.568 0.005  2 0 "[    .    1    .    ]" 1 
        73 1  9 MET HG2 1 16 VAL MG1  3.980 2.072 5.888 3.970 2.360 5.399     .  0 0 "[    .    1    .    ]" 1 
        74 1 10 SER HA  1 11 ARG HB2  3.913 2.057 5.769 4.144 3.984 4.267     .  0 0 "[    .    1    .    ]" 1 
        75 1 10 SER HA  1 17 TYR QD   3.831 2.038 5.624 3.064 2.650 3.388     .  0 0 "[    .    1    .    ]" 1 
        76 1 10 SER HA  1 17 TYR QE   3.462     . 4.971 2.669 2.412 2.865     .  0 0 "[    .    1    .    ]" 1 
        77 1 10 SER HB2 1 17 TYR QD   3.625     . 5.259 3.711 3.550 3.860     .  0 0 "[    .    1    .    ]" 1 
        78 1 10 SER HB2 1 17 TYR QE   3.583     . 5.185 4.700 4.259 5.200 0.015  4 0 "[    .    1    .    ]" 1 
        79 1 10 SER HB2 1 28 TRP HE3  3.968 2.069 5.866 5.025 4.189 5.578     .  0 0 "[    .    1    .    ]" 1 
        80 1 10 SER HB2 1 28 TRP HH2  3.516     . 5.067 3.160 2.626 3.918     .  0 0 "[    .    1    .    ]" 1 
        81 1 10 SER HB3 1 17 TYR QD   3.714 2.011 5.418 2.670 2.006 3.813 0.005 17 0 "[    .    1    .    ]" 1 
        82 1 10 SER HB3 1 17 TYR QE   3.657     . 5.316 3.799 3.017 4.755     .  0 0 "[    .    1    .    ]" 1 
        83 1 10 SER HB3 1 28 TRP HH2  3.652     . 5.307 3.597 2.354 4.602     .  0 0 "[    .    1    .    ]" 1 
        84 1 13 SER HA  1 14 GLY HA3  3.747 2.019 5.476 4.586 4.521 4.646     .  0 0 "[    .    1    .    ]" 1 
        85 1 15 ARG HA  1 16 VAL MG1  4.109 2.102 6.116 4.069 3.809 5.499     .  0 0 "[    .    1    .    ]" 1 
        86 1 15 ARG HA  1 16 VAL MG2  4.359 2.160 6.558 3.603 3.411 3.786     .  0 0 "[    .    1    .    ]" 1 
        87 1 15 ARG HB2 1 28 TRP HH2  3.848 2.042 5.653 4.586 3.777 5.232     .  0 0 "[    .    1    .    ]" 1 
        88 1 16 VAL HB  1 18 TYR QD   3.886 2.051 5.721 5.736 5.723 5.747 0.027 19 0 "[    .    1    .    ]" 1 
        89 1 17 TYR HA  1 28 TRP HE3  3.921 2.059 5.783 5.738 5.425 5.812 0.029  7 0 "[    .    1    .    ]" 1 
        90 1 17 TYR HB2 1 28 TRP HE3  3.896 2.053 5.739 5.115 4.905 5.491     .  0 0 "[    .    1    .    ]" 1 
        91 1 17 TYR HB3 1 28 TRP HB2  3.474     . 4.992 4.814 4.501 4.998 0.006 14 0 "[    .    1    .    ]" 1 
        92 1 17 TYR HB3 1 28 TRP HE3  3.876 2.048 5.703 4.377 4.200 4.585     .  0 0 "[    .    1    .    ]" 1 
        93 1 17 TYR QD  1 19 PHE HB2  3.958 2.067 5.849 3.573 3.404 3.774     .  0 0 "[    .    1    .    ]" 1 
        94 1 17 TYR QD  1 26 SER HB2  3.840 2.040 5.641 3.957 2.686 5.176     .  0 0 "[    .    1    .    ]" 1 
        95 1 17 TYR QD  1 26 SER HB3  3.832 2.038 5.626 3.752 2.759 5.047     .  0 0 "[    .    1    .    ]" 1 
        96 1 17 TYR QD  1 28 TRP HE3  3.993 2.075 5.911 5.864 5.738 5.930 0.020 16 0 "[    .    1    .    ]" 1 
        97 1 17 TYR QD  2  4 PRO HB3  3.966 2.069 5.863 5.179 4.302 5.873 0.010  4 0 "[    .    1    .    ]" 1 
        98 1 17 TYR QD  2  4 PRO HD3  4.253 2.135 6.370 4.902 4.420 5.218     .  0 0 "[    .    1    .    ]" 1 
        99 1 17 TYR QD  2  4 PRO HG2  4.039 2.086 5.993 3.325 2.851 3.887     .  0 0 "[    .    1    .    ]" 1 
       100 1 17 TYR QD  2  4 PRO HG3  3.998 2.076 5.920 4.608 3.889 5.324     .  0 0 "[    .    1    .    ]" 1 
       101 1 17 TYR QE  1 19 PHE HA   4.128 2.106 6.150 3.101 2.796 3.592     .  0 0 "[    .    1    .    ]" 1 
       102 1 17 TYR QE  1 19 PHE HB2  3.931 2.061 5.800 2.089 2.053 2.206 0.007 16 0 "[    .    1    .    ]" 1 
       103 1 17 TYR QE  1 19 PHE HB3  3.960 2.068 5.852 3.756 3.693 3.862     .  0 0 "[    .    1    .    ]" 1 
       104 1 17 TYR QE  1 19 PHE QD   3.978 2.072 5.884 2.694 2.401 3.025     .  0 0 "[    .    1    .    ]" 1 
       105 1 17 TYR QE  1 19 PHE QE   4.149 2.111 6.187 4.887 4.601 5.211     .  0 0 "[    .    1    .    ]" 1 
       106 1 17 TYR QE  1 26 SER HA   4.194 2.122 6.267 3.090 2.675 4.040     .  0 0 "[    .    1    .    ]" 1 
       107 1 17 TYR QE  1 26 SER HB2  3.888 2.051 5.725 3.027 2.046 3.795 0.005 19 0 "[    .    1    .    ]" 1 
       108 1 17 TYR QE  1 26 SER HB3  3.945 2.064 5.826 2.484 2.055 4.195 0.009 18 0 "[    .    1    .    ]" 1 
       109 1 17 TYR QE  2  2 ILE HB   4.021 2.082 5.961 5.872 5.592 5.971 0.010  8 0 "[    .    1    .    ]" 1 
       110 1 17 TYR QE  2  2 ILE MD   4.419 2.174 6.664 6.085 5.074 6.593     .  0 0 "[    .    1    .    ]" 1 
       111 1 17 TYR QE  2  2 ILE MG   4.437 2.178 6.697 5.797 4.623 6.702 0.006  1 0 "[    .    1    .    ]" 1 
       112 1 17 TYR QE  2  4 PRO HB3  4.166 2.115 6.216 5.083 4.179 6.109     .  0 0 "[    .    1    .    ]" 1 
       113 1 17 TYR QE  2  4 PRO HG2  4.150 2.112 6.188 3.156 2.650 3.731     .  0 0 "[    .    1    .    ]" 1 
       114 1 18 TYR HA  1 27 GLN HB2  3.738 2.016 5.460 5.468 5.443 5.487 0.027 16 0 "[    .    1    .    ]" 1 
       115 1 18 TYR HB2 1 27 GLN HB2  3.367     . 4.803 2.975 2.704 3.200     .  0 0 "[    .    1    .    ]" 1 
       116 1 18 TYR HB3 1 27 GLN HB2  3.271     . 4.633 4.165 3.706 4.533     .  0 0 "[    .    1    .    ]" 1 
       117 1 18 TYR QD  1 27 GLN HB2  3.783 2.027 5.539 4.307 3.709 5.009     .  0 0 "[    .    1    .    ]" 1 
       118 1 18 TYR QD  1 30 ARG HB2  3.947 2.065 5.829 5.396 3.303 5.837 0.007 17 0 "[    .    1    .    ]" 1 
       119 1 18 TYR QD  1 30 ARG HG2  3.963 2.068 5.857 5.208 4.053 5.863 0.006 16 0 "[    .    1    .    ]" 1 
       120 1 18 TYR QD  1 30 ARG HG3  3.570     . 5.163 4.600 3.379 5.182 0.019  8 0 "[    .    1    .    ]" 1 
       121 1 18 TYR QD  1 31 PRO HD2  3.830 2.038 5.622 3.337 2.345 4.075     .  0 0 "[    .    1    .    ]" 1 
       122 1 18 TYR QE  1 30 ARG HA   3.765 2.023 5.507 3.351 2.137 4.218     .  0 0 "[    .    1    .    ]" 1 
       123 1 18 TYR QE  1 30 ARG HB2  3.825 2.037 5.614 4.661 2.143 5.622 0.007 14 0 "[    .    1    .    ]" 1 
       124 1 18 TYR QE  1 30 ARG HG2  3.931 2.061 5.802 4.188 2.185 5.632     .  0 0 "[    .    1    .    ]" 1 
       125 1 18 TYR QE  1 30 ARG HG3  3.511     . 5.057 3.536 2.130 4.374     .  0 0 "[    .    1    .    ]" 1 
       126 1 18 TYR QE  1 31 PRO HD2  4.024 2.083 5.966 3.493 2.844 4.249     .  0 0 "[    .    1    .    ]" 1 
       127 1 19 PHE HA  1 26 SER HA   3.159     . 4.436 2.253 2.042 2.389     .  0 0 "[    .    1    .    ]" 1 
       128 1 19 PHE HA  1 26 SER HB2  3.782 2.027 5.537 4.482 3.760 5.213     .  0 0 "[    .    1    .    ]" 1 
       129 1 19 PHE HA  1 26 SER HB3  3.931 2.061 5.802 3.937 3.427 5.305     .  0 0 "[    .    1    .    ]" 1 
       130 1 19 PHE HB2 1 26 SER HA   3.818 2.035 5.601 3.700 3.329 4.089     .  0 0 "[    .    1    .    ]" 1 
       131 1 19 PHE QD  1 20 ASN HA   3.757 2.021 5.494 3.990 2.495 4.393     .  0 0 "[    .    1    .    ]" 1 
       132 1 19 PHE QD  1 21 HIS HA   3.543     . 5.115 4.988 4.521 5.123 0.008  8 0 "[    .    1    .    ]" 1 
       133 1 19 PHE QD  1 24 ASN HA   3.665     . 5.331 5.316 5.258 5.352 0.021 13 0 "[    .    1    .    ]" 1 
       134 1 19 PHE QD  1 26 SER HA   3.631     . 5.270 3.085 2.705 3.585     .  0 0 "[    .    1    .    ]" 1 
       135 1 19 PHE QD  1 26 SER HB2  3.648     . 5.300 3.633 2.548 4.162     .  0 0 "[    .    1    .    ]" 1 
       136 1 19 PHE QD  1 26 SER HB3  3.799 2.031 5.568 2.864 2.023 4.567 0.008  9 0 "[    .    1    .    ]" 1 
       137 1 19 PHE QD  2  2 ILE HB   4.045 2.087 6.003 6.019 6.008 6.025 0.022 13 0 "[    .    1    .    ]" 1 
       138 1 19 PHE QD  2  2 ILE MD   4.311 2.149 6.473 5.763 4.900 6.482 0.009 19 0 "[    .    1    .    ]" 1 
       139 1 19 PHE QD  2  2 ILE MG   4.283 2.142 6.424 5.651 4.427 6.427 0.003  1 0 "[    .    1    .    ]" 1 
       140 1 19 PHE QE  1 21 HIS HA   3.063     . 4.265 3.831 3.100 3.974     .  0 0 "[    .    1    .    ]" 1 
       141 1 19 PHE QE  1 21 HIS HB2  3.271     . 4.633 3.899 3.505 4.190     .  0 0 "[    .    1    .    ]" 1 
       142 1 19 PHE QE  1 21 HIS HB3  3.261     . 4.616 2.422 1.959 2.713     .  0 0 "[    .    1    .    ]" 1 
       143 1 19 PHE QE  1 24 ASN HA   3.252     . 4.600 3.994 3.818 4.207     .  0 0 "[    .    1    .    ]" 1 
       144 1 19 PHE QE  1 26 SER HA   3.891 2.052 5.729 4.838 4.449 5.290     .  0 0 "[    .    1    .    ]" 1 
       145 1 19 PHE QE  1 26 SER HB2  3.632     . 5.272 5.088 3.563 5.283 0.010 10 0 "[    .    1    .    ]" 1 
       146 1 19 PHE QE  1 26 SER HB3  3.839 2.040 5.638 4.501 3.426 5.470     .  0 0 "[    .    1    .    ]" 1 
       147 1 19 PHE QE  2  2 ILE MD   4.075 2.094 6.056 5.092 4.356 6.060 0.003  7 0 "[    .    1    .    ]" 1 
       148 1 19 PHE QE  2  2 ILE MG   4.200 2.123 6.277 5.182 3.907 5.776     .  0 0 "[    .    1    .    ]" 1 
       149 1 19 PHE HZ  1 21 HIS HA   3.178     . 4.469 3.585 3.255 3.967     .  0 0 "[    .    1    .    ]" 1 
       150 1 19 PHE HZ  1 21 HIS HB3  3.714 2.011 5.417 2.300 2.100 2.708     .  0 0 "[    .    1    .    ]" 1 
       151 1 19 PHE HZ  1 21 HIS HD2  2.637     . 3.512 3.533 3.524 3.542 0.030 10 0 "[    .    1    .    ]" 1 
       152 1 19 PHE HZ  1 24 ASN HA   2.942     . 4.051 4.063 4.052 4.073 0.022  7 0 "[    .    1    .    ]" 1 
       153 1 20 ASN HB3 1 25 ALA MB   3.818 2.035 5.601 3.476 2.932 4.627     .  0 0 "[    .    1    .    ]" 1 
       154 1 22 ILE HB  1 23 THR H    3.907 2.056 5.759 3.662 2.284 3.838     .  0 0 "[    .    1    .    ]" 1 
       155 1 22 ILE MD  1 23 THR HA   3.510     . 5.057 4.899 4.665 5.075 0.018  6 0 "[    .    1    .    ]" 1 
       156 1 22 ILE MD  1 23 THR HB   3.675 2.002 5.348 4.821 4.015 5.357 0.009 15 0 "[    .    1    .    ]" 1 
       157 1 23 THR HB  1 25 ALA MB   3.800 2.031 5.569 3.118 2.406 4.447     .  0 0 "[    .    1    .    ]" 1 
       158 1 25 ALA HA  1 26 SER HA   3.817 2.049 5.599 4.392 4.367 4.425     .  0 0 "[    .    1    .    ]" 1 
       159 1 25 ALA MB  1 26 SER HA   4.042 2.087 5.997 4.163 4.009 4.328     .  0 0 "[    .    1    .    ]" 1 
       160 1 26 SER HA  1 27 GLN HB2  3.853 2.043 5.663 4.519 4.247 4.706     .  0 0 "[    .    1    .    ]" 1 
       161 1 28 TRP HB2 2  6 LEU HB3  3.048     . 4.238 2.573 1.862 2.869     .  0 0 "[    .    1    .    ]" 1 
       162 1 28 TRP HB2 2  6 LEU MD2  3.232     . 4.565 2.180 1.889 2.581 0.011  7 0 "[    .    1    .    ]" 1 
       163 1 28 TRP HB2 2  6 LEU HG   2.718     . 3.655 2.791 1.831 3.683 0.028  7 0 "[    .    1    .    ]" 1 
       164 1 28 TRP HB3 2  6 LEU HB3  2.891     . 3.961 3.891 3.602 3.985 0.024 14 0 "[    .    1    .    ]" 1 
       165 1 28 TRP HD1 2  4 PRO HB3  3.865 2.046 5.685 3.767 3.255 4.412     .  0 0 "[    .    1    .    ]" 1 
       166 1 28 TRP HD1 2  4 PRO HD2  3.783 2.027 5.540 4.238 3.867 4.590     .  0 0 "[    .    1    .    ]" 1 
       167 1 28 TRP HD1 2  4 PRO HG2  3.869 2.047 5.691 3.069 2.724 3.344     .  0 0 "[    .    1    .    ]" 1 
       168 1 28 TRP HD1 2  4 PRO HG3  3.761 2.022 5.501 4.546 4.312 4.712     .  0 0 "[    .    1    .    ]" 1 
       169 1 28 TRP HD1 2  6 LEU HB2  4.122 2.105 6.139 5.180 3.989 6.146 0.007 14 0 "[    .    1    .    ]" 1 
       170 1 28 TRP HD1 2  6 LEU MD1  4.250 2.135 6.366 4.342 4.024 4.541     .  0 0 "[    .    1    .    ]" 1 
       171 1 28 TRP HD1 2  6 LEU MD2  4.203 2.124 6.283 3.744 2.258 4.699     .  0 0 "[    .    1    .    ]" 1 
       172 1 28 TRP HE3 2  6 LEU HB2  3.894 2.053 5.736 4.903 3.511 5.752 0.016 16 0 "[    .    1    .    ]" 1 
       173 1 28 TRP HH2 2  6 LEU MD1  4.307 2.148 6.467 5.178 3.860 6.481 0.014  8 0 "[    .    1    .    ]" 1 
       174 1 28 TRP HH2 2  6 LEU MD2  4.240 2.132 6.347 5.495 4.489 6.368 0.021  5 0 "[    .    1    .    ]" 1 
       175 1 28 TRP HZ2 2  4 PRO HB3  3.793 2.029 5.557 5.559 5.442 5.587 0.029 16 0 "[    .    1    .    ]" 1 
       176 1 28 TRP HZ2 2  4 PRO HD2  3.643     . 5.292 2.425 2.093 2.664     .  0 0 "[    .    1    .    ]" 1 
       177 1 28 TRP HZ2 2  4 PRO HD3  3.836 2.039 5.633 3.929 3.535 4.211     .  0 0 "[    .    1    .    ]" 1 
       178 1 28 TRP HZ2 2  4 PRO HG2  3.569     . 5.161 4.454 4.215 4.626     .  0 0 "[    .    1    .    ]" 1 
       179 1 28 TRP HZ2 2  5 PRO HA   3.850 2.042 5.658 5.282 5.022 5.547     .  0 0 "[    .    1    .    ]" 1 
       180 1 28 TRP HZ2 2  6 LEU MD2  3.728 2.014 5.442 5.363 4.624 5.469 0.027 13 0 "[    .    1    .    ]" 1 
       181 1 29 GLU HB3 2  6 LEU HB3  2.468     . 3.213 3.264 3.245 3.277 0.064 11 0 "[    .    1    .    ]" 1 
       182 1 30 ARG HA  1 31 PRO HD2  3.527     . 5.087 2.239 1.959 2.719 0.009  5 0 "[    .    1    .    ]" 1 
       183 1 30 ARG HA  1 31 PRO HD3  3.144     . 4.409 2.164 1.866 2.478 0.014 17 0 "[    .    1    .    ]" 1 
       184 1 30 ARG HA  1 31 PRO HG3  4.050 2.088 6.011 4.240 4.026 4.458     .  0 0 "[    .    1    .    ]" 1 
       185 1 30 ARG HB2 1 31 PRO HD3  3.376     . 4.819 4.670 3.707 4.831 0.013 14 0 "[    .    1    .    ]" 1 
       186 2  4 PRO HA  2  5 PRO HA   3.468     . 4.981 4.444 4.425 4.461     .  0 0 "[    .    1    .    ]" 1 
       187 2  4 PRO HA  2  5 PRO HD2  1.750     . 2.250 1.513 1.496 1.538     .  0 0 "[    .    1    .    ]" 1 
       188 2  4 PRO HA  2  5 PRO HD3  1.850     . 2.350 2.380 2.372 2.384 0.035 13 0 "[    .    1    .    ]" 1 
       189 2  4 PRO HA  2  5 PRO HG2  2.672     . 3.573 3.632 3.624 3.642 0.069  4 0 "[    .    1    .    ]" 1 
       190 2  5 PRO HA  2  6 LEU HA   3.614     . 5.241 4.437 4.384 4.470     .  0 0 "[    .    1    .    ]" 1 
       191 2  6 LEU HA  2  7 PRO HD2  2.022     . 2.522 2.541 2.481 2.560 0.037 17 0 "[    .    1    .    ]" 1 
       192 2  6 LEU HA  2  7 PRO HD3  2.102     . 2.602 1.896 1.576 2.553 0.026 15 0 "[    .    1    .    ]" 1 
       193 2  6 LEU HB3 2  7 PRO HD2  3.203     . 4.513 2.454 1.974 3.438     .  0 0 "[    .    1    .    ]" 1 
       194 2  6 LEU HB3 2  8 PHE QD   4.174 2.117 6.230 3.148 2.103 6.182 0.014 15 0 "[    .    1    .    ]" 1 
       195 2  6 LEU HB3 2  8 PHE QE   4.228 2.129 6.326 3.944 2.128 6.279 0.001  6 0 "[    .    1    .    ]" 1 
       196 2  6 LEU MD1 2  8 PHE QD   4.130 2.107 6.153 4.712 3.137 5.286     .  0 0 "[    .    1    .    ]" 1 
       197 2  6 LEU MD1 2  8 PHE QE   4.069 2.108 6.045 5.135 2.790 6.055 0.010  2 0 "[    .    1    .    ]" 1 
       198 2  6 LEU MD2 2  8 PHE QD   4.277 2.141 6.413 3.830 2.822 4.484     .  0 0 "[    .    1    .    ]" 1 
       199 2  6 LEU HG  2  7 PRO HD2  2.999     . 4.153 3.387 2.393 4.146     .  0 0 "[    .    1    .    ]" 1 
       200 2  6 LEU HG  2  7 PRO HD3  2.738     . 3.691 3.717 3.691 3.747 0.056 17 0 "[    .    1    .    ]" 1 
       201 2  6 LEU HG  2  8 PHE QD   4.167 2.115 6.218 4.484 3.422 5.833     .  0 0 "[    .    1    .    ]" 1 
       202 2  7 PRO HB2 2  8 PHE QD   3.984 2.073 5.894 3.827 2.455 4.665     .  0 0 "[    .    1    .    ]" 1 
       203 2  7 PRO HB2 2  8 PHE QE   4.187 2.120 6.253 4.638 4.099 5.132     .  0 0 "[    .    1    .    ]" 1 
       204 2  7 PRO HD2 2  8 PHE QD   3.836 2.039 5.633 2.961 2.319 3.995     .  0 0 "[    .    1    .    ]" 1 
       205 2  7 PRO HD2 2  8 PHE QE   3.988 2.074 5.903 3.439 3.025 4.065     .  0 0 "[    .    1    .    ]" 1 
       206 2  7 PRO HD3 2  8 PHE QD   4.049 2.088 6.009 4.434 4.007 4.824     .  0 0 "[    .    1    .    ]" 1 
       207 2  7 PRO HD3 2  8 PHE QE   4.083 2.096 6.070 4.816 4.402 5.376     .  0 0 "[    .    1    .    ]" 1 
       208 2  7 PRO HG2 2  8 PHE QD   3.697 2.007 5.388 3.634 2.001 5.041 0.006 16 0 "[    .    1    .    ]" 1 
       209 2  7 PRO HG2 2  8 PHE QE   3.848 2.042 5.653 3.785 2.368 4.979     .  0 0 "[    .    1    .    ]" 1 
       210 2  7 PRO HG3 2  8 PHE QD   3.863 2.045 5.680 4.793 3.569 5.687 0.007  3 0 "[    .    1    .    ]" 1 
       211 2  7 PRO HG3 2  8 PHE QE   4.010 2.079 5.941 4.934 3.528 5.953 0.012 19 0 "[    .    1    .    ]" 1 
    stop_

save_



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