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
632866 6mnl 30373 cing 4-filtered-FRED Wattos check violation distance


data_6mnl


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              122
    _Distance_constraint_stats_list.Viol_count                    390
    _Distance_constraint_stats_list.Viol_total                    361.889
    _Distance_constraint_stats_list.Viol_max                      0.237
    _Distance_constraint_stats_list.Viol_rms                      0.0217
    _Distance_constraint_stats_list.Viol_average_all_restraints   0.0074
    _Distance_constraint_stats_list.Viol_average_violations_only  0.0464
    _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

       2  17 LYS 1.613 0.130  8 0 "[    .    1    .    2]" 
       2  18 VAL 0.069 0.049 12 0 "[    .    1    .    2]" 
       2  19 SER 0.012 0.007  3 0 "[    .    1    .    2]" 
       2  20 GLU 0.224 0.107 13 0 "[    .    1    .    2]" 
       2  21 GLN 2.904 0.152  3 0 "[    .    1    .    2]" 
       2  22 LEU 0.069 0.049 12 0 "[    .    1    .    2]" 
       2  23 LYS 0.100 0.069 16 0 "[    .    1    .    2]" 
       2  24 CYS 1.026 0.107 13 0 "[    .    1    .    2]" 
       2  25 CYS 0.275 0.081 16 0 "[    .    1    .    2]" 
       2  26 SER 0.000 0.000  . 0 "[    .    1    .    2]" 
       2  27 GLY 0.146 0.069 16 0 "[    .    1    .    2]" 
       2  28 ILE 0.802 0.073 18 0 "[    .    1    .    2]" 
       2  29 LEU 0.000 0.000  . 0 "[    .    1    .    2]" 
       2  30 LYS 0.000 0.000  . 0 "[    .    1    .    2]" 
       2  31 GLU 0.295 0.237  6 0 "[    .    1    .    2]" 
       2  32 MET 0.000 0.000  . 0 "[    .    1    .    2]" 
       2  33 PHE 0.000 0.000  . 0 "[    .    1    .    2]" 
       2  41 ALA 1.140 0.094 14 0 "[    .    1    .    2]" 
       2  44 PHE 0.000 0.000  . 0 "[    .    1    .    2]" 
       2  45 TYR 1.140 0.094 14 0 "[    .    1    .    2]" 
       2  57 ASP 0.128 0.042  6 0 "[    .    1    .    2]" 
       2  58 TYR 0.000 0.000  . 0 "[    .    1    .    2]" 
       2  62 ILE 0.000 0.000  . 0 "[    .    1    .    2]" 
       2  64 HIS 0.000 0.000  . 0 "[    .    1    .    2]" 
       2  67 ASP 0.000 0.000  . 0 "[    .    1    .    2]" 
       2  68 MET 1.816 0.132  9 0 "[    .    1    .    2]" 
       2  69 SER 0.068 0.032 11 0 "[    .    1    .    2]" 
       2  70 THR 0.000 0.000  . 0 "[    .    1    .    2]" 
       2  71 ILE 0.132 0.045  7 0 "[    .    1    .    2]" 
       2  72 LYS 1.816 0.132  9 0 "[    .    1    .    2]" 
       2  73 SER 0.068 0.032 11 0 "[    .    1    .    2]" 
       2  74 LYS 1.103 0.079 19 0 "[    .    1    .    2]" 
       2  75 LEU 0.132 0.045  7 0 "[    .    1    .    2]" 
       2  76 GLU 0.000 0.000  . 0 "[    .    1    .    2]" 
       2  77 ALA 0.000 0.000  . 0 "[    .    1    .    2]" 
       2  78 ARG 1.103 0.079 19 0 "[    .    1    .    2]" 
       2  80 TYR 0.025 0.016  4 0 "[    .    1    .    2]" 
       2  82 ASP 1.818 0.124 13 0 "[    .    1    .    2]" 
       2  83 ALA 0.001 0.001 14 0 "[    .    1    .    2]" 
       2  84 GLN 0.024 0.023 18 0 "[    .    1    .    2]" 
       2  85 GLU 0.150 0.037 16 0 "[    .    1    .    2]" 
       2  86 PHE 2.017 0.124 13 0 "[    .    1    .    2]" 
       2  87 GLY 0.006 0.005  2 0 "[    .    1    .    2]" 
       2  88 ALA 0.111 0.049 17 0 "[    .    1    .    2]" 
       2  89 ASP 2.007 0.161 17 0 "[    .    1    .    2]" 
       2  90 VAL 2.260 0.112 19 0 "[    .    1    .    2]" 
       2  91 ARG 0.005 0.005  2 0 "[    .    1    .    2]" 
       2  92 LEU 0.117 0.049 17 0 "[    .    1    .    2]" 
       2  93 MET 2.021 0.161 17 0 "[    .    1    .    2]" 
       2  94 PHE 2.977 0.112 19 0 "[    .    1    .    2]" 
       2  95 SER 0.000 0.000  . 0 "[    .    1    .    2]" 
       2  96 ASN 0.410 0.059  3 0 "[    .    1    .    2]" 
       2  97 CYS 0.189 0.045 18 0 "[    .    1    .    2]" 
       2  98 TYR 0.936 0.096 16 0 "[    .    1    .    2]" 
       2  99 LYS 0.000 0.000  . 0 "[    .    1    .    2]" 
       2 100 TYR 0.508 0.059  3 0 "[    .    1    .    2]" 
       2 101 ASN 0.000 0.000  . 0 "[    .    1    .    2]" 
       2 105 HIS 0.168 0.060 11 0 "[    .    1    .    2]" 
       2 106 GLU 0.000 0.000  . 0 "[    .    1    .    2]" 
       2 107 VAL 0.000 0.000  . 0 "[    .    1    .    2]" 
       2 108 VAL 0.020 0.016 15 0 "[    .    1    .    2]" 
       2 109 ALA 0.725 0.094 19 0 "[    .    1    .    2]" 
       2 110 MET 0.207 0.050 17 0 "[    .    1    .    2]" 
       2 111 ALA 0.000 0.000  . 0 "[    .    1    .    2]" 
       2 112 ARG 0.407 0.061 12 0 "[    .    1    .    2]" 
       2 113 LYS 0.561 0.094 19 0 "[    .    1    .    2]" 
       2 114 LEU 0.207 0.050 17 0 "[    .    1    .    2]" 
       2 115 GLN 0.021 0.011  9 0 "[    .    1    .    2]" 
       2 116 ASP 0.438 0.061 12 0 "[    .    1    .    2]" 
       2 117 VAL 0.004 0.004 19 0 "[    .    1    .    2]" 
       2 118 PHE 0.000 0.000  . 0 "[    .    1    .    2]" 
       2 119 GLU 0.000 0.000  . 0 "[    .    1    .    2]" 
       2 120 MET 0.233 0.072  9 0 "[    .    1    .    2]" 
       2 121 ARG 0.237 0.237  6 0 "[    .    1    .    2]" 
       2 122 PHE 0.000 0.000  . 0 "[    .    1    .    2]" 
       2 123 ALA 0.000 0.000  . 0 "[    .    1    .    2]" 
       2 124 LYS 0.182 0.072  9 0 "[    .    1    .    2]" 
       2 126 PRO 1.016 0.152  3 0 "[    .    1    .    2]" 
    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 2  17 LYS O    2  21 GLN H    1.800     . 2.300 2.320 1.988 2.430 0.130  8 0 "[    .    1    .    2]" 1 
         2 2  17 LYS O    2  21 GLN N    2.800 2.300 3.300 3.283 2.952 3.382 0.082  8 0 "[    .    1    .    2]" 1 
         3 2  18 VAL O    2  22 LEU H    1.800     . 2.300 2.070 1.932 2.349 0.049 12 0 "[    .    1    .    2]" 1 
         4 2  18 VAL O    2  22 LEU N    2.800 2.300 3.300 3.041 2.915 3.291     .  0 0 "[    .    1    .    2]" 1 
         5 2  19 SER O    2  23 LYS H    1.800     . 2.400 2.145 1.971 2.407 0.007  3 0 "[    .    1    .    2]" 1 
         6 2  19 SER O    2  23 LYS N    2.800 2.300 3.300 3.039 2.858 3.268     .  0 0 "[    .    1    .    2]" 1 
         7 2  20 GLU O    2  24 CYS H    1.800     . 2.400 2.205 1.961 2.507 0.107 13 0 "[    .    1    .    2]" 1 
         8 2  20 GLU O    2  24 CYS N    2.800 2.300 3.300 3.047 2.819 3.310 0.010 12 0 "[    .    1    .    2]" 1 
         9 2  21 GLN HE21 2 126 PRO O    2.000     . 2.700 2.737 2.551 2.852 0.152  3 0 "[    .    1    .    2]" 1 
        10 2  21 GLN O    2  25 CYS H    1.800     . 2.300 2.268 2.160 2.381 0.081 16 0 "[    .    1    .    2]" 1 
        11 2  21 GLN O    2  25 CYS N    2.800 2.300 3.300 3.143 3.056 3.270     .  0 0 "[    .    1    .    2]" 1 
        12 2  22 LEU O    2  26 SER H    1.800     . 2.300 2.104 1.864 2.295     .  0 0 "[    .    1    .    2]" 1 
        13 2  22 LEU O    2  26 SER N    2.800 2.300 3.300 2.962 2.752 3.130     .  0 0 "[    .    1    .    2]" 1 
        14 2  23 LYS O    2  27 GLY H    1.800     . 2.400 2.215 1.963 2.469 0.069 16 0 "[    .    1    .    2]" 1 
        15 2  23 LYS O    2  27 GLY N    2.800 2.300 3.400 3.140 2.903 3.378     .  0 0 "[    .    1    .    2]" 1 
        16 2  24 CYS O    2  28 ILE H    1.800     . 2.300 2.336 2.248 2.373 0.073 18 0 "[    .    1    .    2]" 1 
        17 2  24 CYS O    2  28 ILE N    2.800 2.300 3.300 3.148 3.058 3.231     .  0 0 "[    .    1    .    2]" 1 
        18 2  25 CYS O    2  29 LEU H    1.800     . 2.300 2.192 2.130 2.248     .  0 0 "[    .    1    .    2]" 1 
        19 2  25 CYS O    2  29 LEU N    2.800 2.300 3.300 3.139 3.082 3.180     .  0 0 "[    .    1    .    2]" 1 
        20 2  26 SER O    2  30 LYS H    1.800     . 2.300 1.895 1.822 1.974     .  0 0 "[    .    1    .    2]" 1 
        21 2  26 SER O    2  30 LYS N    2.800 2.300 3.300 2.860 2.776 2.926     .  0 0 "[    .    1    .    2]" 1 
        22 2  27 GLY O    2  31 GLU H    1.900     . 2.500 2.276 2.074 2.526 0.026 14 0 "[    .    1    .    2]" 1 
        23 2  27 GLY O    2  31 GLU N    2.800 2.300 3.400 3.106 2.954 3.409 0.009 14 0 "[    .    1    .    2]" 1 
        24 2  28 ILE O    2  32 MET H    1.800     . 2.400 1.933 1.797 2.038     .  0 0 "[    .    1    .    2]" 1 
        25 2  28 ILE O    2  32 MET N    2.800 2.300 3.300 2.849 2.720 2.949     .  0 0 "[    .    1    .    2]" 1 
        26 2  29 LEU O    2  33 PHE H    1.800     . 2.300 2.145 2.012 2.234     .  0 0 "[    .    1    .    2]" 1 
        27 2  29 LEU O    2  33 PHE N    2.800 2.300 3.300 2.918 2.809 3.019     .  0 0 "[    .    1    .    2]" 1 
        28 2  31 GLU OE2  2 121 ARG NH2  2.800 2.300 3.500 2.825 2.648 3.737 0.237  6 0 "[    .    1    .    2]" 1 
        29 2  33 PHE O    2  45 TYR HH   2.000     . 2.700 2.379 2.161 2.691     .  0 0 "[    .    1    .    2]" 1 
        30 2  41 ALA O    2  45 TYR H    1.800     . 2.300 2.357 2.316 2.394 0.094 14 0 "[    .    1    .    2]" 1 
        31 2  41 ALA O    2  45 TYR N    2.800 2.300 3.300 3.169 3.126 3.219     .  0 0 "[    .    1    .    2]" 1 
        32 2  44 PHE O    2  68 MET H    1.800     . 2.300 2.106 1.922 2.296     .  0 0 "[    .    1    .    2]" 1 
        33 2  44 PHE O    2  68 MET N    2.800 2.300 3.300 3.040 2.871 3.223     .  0 0 "[    .    1    .    2]" 1 
        34 2  45 TYR O    2  69 SER N    2.800 2.300 3.600 3.121 2.924 3.548     .  0 0 "[    .    1    .    2]" 1 
        35 2  57 ASP OD2  2 100 TYR HH   1.800     . 2.500 1.832 1.574 2.542 0.042  6 0 "[    .    1    .    2]" 1 
        36 2  57 ASP OD2  2 100 TYR OH   2.800 2.300 3.500 2.729 2.534 3.309     .  0 0 "[    .    1    .    2]" 1 
        37 2  58 TYR O    2  62 ILE H    1.800     . 2.300 1.895 1.765 2.074     .  0 0 "[    .    1    .    2]" 1 
        38 2  58 TYR O    2  62 ILE N    2.800 2.300 3.300 2.758 2.635 2.888     .  0 0 "[    .    1    .    2]" 1 
        39 2  64 HIS O    2  96 ASN HD22 2.000     . 2.700 2.243 1.977 2.668     .  0 0 "[    .    1    .    2]" 1 
        40 2  67 ASP O    2  71 ILE H    1.800     . 2.300 2.025 1.891 2.250     .  0 0 "[    .    1    .    2]" 1 
        41 2  67 ASP O    2  71 ILE N    2.800 2.300 3.300 3.000 2.870 3.220     .  0 0 "[    .    1    .    2]" 1 
        42 2  67 ASP OD2  2  70 THR HG1  2.000     . 2.700 2.004 1.654 2.437     .  0 0 "[    .    1    .    2]" 1 
        43 2  68 MET O    2  72 LYS H    1.800     . 2.600 2.471 2.326 2.546     .  0 0 "[    .    1    .    2]" 1 
        44 2  68 MET O    2  72 LYS N    2.800 2.300 3.300 3.388 3.250 3.432 0.132  9 0 "[    .    1    .    2]" 1 
        45 2  69 SER O    2  73 SER H    1.800     . 2.300 2.181 2.059 2.332 0.032 11 0 "[    .    1    .    2]" 1 
        46 2  69 SER O    2  73 SER N    2.800 2.300 3.300 3.114 3.007 3.244     .  0 0 "[    .    1    .    2]" 1 
        47 2  70 THR O    2  74 LYS H    1.800     . 2.400 2.136 1.950 2.224     .  0 0 "[    .    1    .    2]" 1 
        48 2  70 THR O    2  74 LYS N    2.800 2.300 3.300 3.089 2.908 3.169     .  0 0 "[    .    1    .    2]" 1 
        49 2  71 ILE O    2  75 LEU H    1.800     . 2.300 2.225 1.981 2.345 0.045  7 0 "[    .    1    .    2]" 1 
        50 2  71 ILE O    2  75 LEU N    2.800 2.300 3.300 3.120 2.919 3.224     .  0 0 "[    .    1    .    2]" 1 
        51 2  72 LYS O    2  76 GLU H    1.800     . 2.300 1.841 1.781 1.931     .  0 0 "[    .    1    .    2]" 1 
        52 2  72 LYS O    2  76 GLU N    2.800 2.300 3.300 2.774 2.712 2.856     .  0 0 "[    .    1    .    2]" 1 
        53 2  73 SER O    2  77 ALA H    1.800     . 2.300 2.143 1.964 2.275     .  0 0 "[    .    1    .    2]" 1 
        54 2  73 SER O    2  77 ALA N    2.800 2.300 3.300 2.975 2.808 3.107     .  0 0 "[    .    1    .    2]" 1 
        55 2  74 LYS O    2  78 ARG H    1.800     . 2.300 2.355 2.333 2.379 0.079 19 0 "[    .    1    .    2]" 1 
        56 2  74 LYS O    2  78 ARG N    2.800 2.300 3.300 2.917 2.849 2.973     .  0 0 "[    .    1    .    2]" 1 
        57 2  80 TYR OH   2  89 ASP OD2  3.000 2.500 3.600 3.106 2.633 3.616 0.016  4 0 "[    .    1    .    2]" 1 
        58 2  82 ASP O    2  86 PHE H    1.800     . 2.500 2.568 2.538 2.624 0.124 13 0 "[    .    1    .    2]" 1 
        59 2  82 ASP O    2  86 PHE N    2.800 2.300 3.500 3.517 3.460 3.589 0.089 13 0 "[    .    1    .    2]" 1 
        60 2  83 ALA O    2  87 GLY H    1.800     . 2.300 2.156 2.054 2.301 0.001 14 0 "[    .    1    .    2]" 1 
        61 2  83 ALA O    2  87 GLY N    2.800 2.300 3.300 3.126 3.027 3.260     .  0 0 "[    .    1    .    2]" 1 
        62 2  84 GLN O    2  88 ALA H    1.800     . 2.500 2.332 2.089 2.523 0.023 18 0 "[    .    1    .    2]" 1 
        63 2  84 GLN O    2  88 ALA N    2.800 2.300 3.300 3.153 2.964 3.301 0.001  1 0 "[    .    1    .    2]" 1 
        64 2  85 GLU O    2  89 ASP H    1.800     . 2.400 2.307 2.122 2.408 0.008 17 0 "[    .    1    .    2]" 1 
        65 2  85 GLU O    2  89 ASP N    2.800 2.300 3.300 3.247 3.036 3.337 0.037 16 0 "[    .    1    .    2]" 1 
        66 2  86 PHE O    2  90 VAL H    1.800     . 2.300 2.267 2.150 2.359 0.059  9 0 "[    .    1    .    2]" 1 
        67 2  86 PHE O    2  90 VAL N    2.800 2.300 3.300 3.212 3.055 3.312 0.012  2 0 "[    .    1    .    2]" 1 
        68 2  87 GLY O    2  91 ARG H    1.900     . 2.500 2.277 2.103 2.505 0.005  2 0 "[    .    1    .    2]" 1 
        69 2  87 GLY O    2  91 ARG N    2.800 2.300 3.400 3.134 2.982 3.363     .  0 0 "[    .    1    .    2]" 1 
        70 2  88 ALA O    2  92 LEU H    1.800     . 2.400 2.199 1.902 2.449 0.049 17 0 "[    .    1    .    2]" 1 
        71 2  88 ALA O    2  92 LEU N    2.800 2.300 3.300 2.911 2.763 3.111     .  0 0 "[    .    1    .    2]" 1 
        72 2  89 ASP O    2  93 MET H    1.800     . 2.500 2.572 2.526 2.661 0.161 17 0 "[    .    1    .    2]" 1 
        73 2  89 ASP O    2  93 MET N    2.800 2.500 3.500 3.517 3.475 3.573 0.073 17 0 "[    .    1    .    2]" 1 
        74 2  90 VAL O    2  94 PHE H    1.800     . 2.300 2.376 2.338 2.412 0.112 19 0 "[    .    1    .    2]" 1 
        75 2  90 VAL O    2  94 PHE N    2.800 2.300 3.300 3.327 3.292 3.364 0.064  2 0 "[    .    1    .    2]" 1 
        76 2  91 ARG O    2  95 SER H    1.800     . 2.300 1.921 1.784 2.066     .  0 0 "[    .    1    .    2]" 1 
        77 2  91 ARG O    2  95 SER N    2.800 2.300 3.300 2.771 2.676 2.887     .  0 0 "[    .    1    .    2]" 1 
        78 2  92 LEU O    2  96 ASN H    1.800     . 2.300 2.189 1.888 2.314 0.014  9 0 "[    .    1    .    2]" 1 
        79 2  92 LEU O    2  96 ASN N    2.800 2.300 3.300 2.891 2.761 2.991     .  0 0 "[    .    1    .    2]" 1 
        80 2  93 MET O    2  97 CYS H    1.900     . 2.700 2.658 2.532 2.745 0.045 18 0 "[    .    1    .    2]" 1 
        81 2  93 MET O    2  97 CYS N    2.900 2.700 3.700 3.589 3.475 3.675     .  0 0 "[    .    1    .    2]" 1 
        82 2  94 PHE O    2  98 TYR H    1.800     . 2.600 2.639 2.531 2.696 0.096 16 0 "[    .    1    .    2]" 1 
        83 2  94 PHE O    2  98 TYR N    2.800 2.600 3.600 3.482 3.360 3.592     .  0 0 "[    .    1    .    2]" 1 
        84 2  95 SER O    2  99 LYS H    1.900     . 2.700 2.141 1.893 2.333     .  0 0 "[    .    1    .    2]" 1 
        85 2  95 SER O    2  99 LYS N    2.800 2.300 3.300 3.038 2.834 3.228     .  0 0 "[    .    1    .    2]" 1 
        86 2  96 ASN O    2 100 TYR H    1.800     . 2.400 2.396 2.247 2.459 0.059  3 0 "[    .    1    .    2]" 1 
        87 2  96 ASN O    2 100 TYR N    2.800 2.300 3.400 3.244 3.150 3.344     .  0 0 "[    .    1    .    2]" 1 
        88 2  97 CYS O    2 101 ASN H    1.800     . 2.500 2.092 1.890 2.331     .  0 0 "[    .    1    .    2]" 1 
        89 2  97 CYS O    2 101 ASN N    2.800 2.300 3.400 2.798 2.688 2.890     .  0 0 "[    .    1    .    2]" 1 
        90 2  98 TYR OH   2 115 GLN OE1  2.800 2.300 3.500 3.060 2.733 3.511 0.011  9 0 "[    .    1    .    2]" 1 
        91 2 105 HIS O    2 109 ALA H    1.800     . 2.400 2.206 2.019 2.454 0.054  5 0 "[    .    1    .    2]" 1 
        92 2 105 HIS O    2 109 ALA N    2.800 2.300 3.300 3.086 2.895 3.360 0.060 11 0 "[    .    1    .    2]" 1 
        93 2 106 GLU O    2 110 MET H    1.800     . 2.300 1.924 1.768 2.263     .  0 0 "[    .    1    .    2]" 1 
        94 2 106 GLU O    2 110 MET N    2.800 2.300 3.300 2.855 2.728 3.163     .  0 0 "[    .    1    .    2]" 1 
        95 2 107 VAL O    2 111 ALA H    1.800     . 2.300 1.898 1.780 2.022     .  0 0 "[    .    1    .    2]" 1 
        96 2 107 VAL O    2 111 ALA N    2.800 2.300 3.300 2.780 2.709 2.857     .  0 0 "[    .    1    .    2]" 1 
        97 2 108 VAL O    2 112 ARG H    1.800     . 2.300 2.177 1.952 2.316 0.016 15 0 "[    .    1    .    2]" 1 
        98 2 108 VAL O    2 112 ARG N    2.800 2.300 3.300 2.905 2.712 3.027     .  0 0 "[    .    1    .    2]" 1 
        99 2 109 ALA O    2 113 LYS H    1.900     . 2.700 2.671 2.438 2.794 0.094 19 0 "[    .    1    .    2]" 1 
       100 2 109 ALA O    2 113 LYS N    2.900 2.700 3.700 3.571 3.365 3.693     .  0 0 "[    .    1    .    2]" 1 
       101 2 110 MET O    2 114 LEU H    1.800     . 2.300 2.257 2.103 2.350 0.050 17 0 "[    .    1    .    2]" 1 
       102 2 110 MET O    2 114 LEU N    2.800 2.300 3.300 3.165 3.036 3.273     .  0 0 "[    .    1    .    2]" 1 
       103 2 111 ALA O    2 115 GLN H    1.800     . 2.400 1.743 1.661 1.859     .  0 0 "[    .    1    .    2]" 1 
       104 2 111 ALA O    2 115 GLN N    2.800 2.300 3.400 2.703 2.625 2.796     .  0 0 "[    .    1    .    2]" 1 
       105 2 112 ARG O    2 116 ASP H    1.800     . 2.600 2.512 2.286 2.639 0.039  4 0 "[    .    1    .    2]" 1 
       106 2 112 ARG O    2 116 ASP N    2.800 2.300 3.300 3.261 3.084 3.361 0.061 12 0 "[    .    1    .    2]" 1 
       107 2 113 LYS O    2 117 VAL H    1.800     . 2.400 2.183 1.949 2.404 0.004 19 0 "[    .    1    .    2]" 1 
       108 2 113 LYS O    2 117 VAL N    2.800 2.300 3.400 3.153 2.928 3.373     .  0 0 "[    .    1    .    2]" 1 
       109 2 114 LEU O    2 118 PHE H    1.800     . 2.300 1.854 1.762 2.032     .  0 0 "[    .    1    .    2]" 1 
       110 2 114 LEU O    2 118 PHE N    2.800 2.300 3.300 2.811 2.719 2.985     .  0 0 "[    .    1    .    2]" 1 
       111 2 115 GLN O    2 119 GLU H    1.800     . 2.300 1.994 1.870 2.234     .  0 0 "[    .    1    .    2]" 1 
       112 2 115 GLN O    2 119 GLU N    2.800 2.300 3.300 2.817 2.709 3.031     .  0 0 "[    .    1    .    2]" 1 
       113 2 116 ASP O    2 120 MET H    1.800     . 2.400 2.206 2.027 2.397     .  0 0 "[    .    1    .    2]" 1 
       114 2 116 ASP O    2 120 MET N    2.800 2.300 3.300 3.161 3.003 3.337 0.037  3 0 "[    .    1    .    2]" 1 
       115 2 117 VAL O    2 121 ARG H    1.800     . 2.300 1.995 1.837 2.218     .  0 0 "[    .    1    .    2]" 1 
       116 2 117 VAL O    2 121 ARG N    2.800 2.300 3.300 2.893 2.778 3.102     .  0 0 "[    .    1    .    2]" 1 
       117 2 118 PHE O    2 122 PHE H    1.800     . 2.300 1.889 1.749 2.038     .  0 0 "[    .    1    .    2]" 1 
       118 2 118 PHE O    2 122 PHE N    2.800 2.300 3.300 2.784 2.683 2.894     .  0 0 "[    .    1    .    2]" 1 
       119 2 119 GLU O    2 123 ALA H    1.800     . 2.400 2.022 1.709 2.398     .  0 0 "[    .    1    .    2]" 1 
       120 2 119 GLU O    2 123 ALA N    2.800 2.300 3.300 2.782 2.608 3.101     .  0 0 "[    .    1    .    2]" 1 
       121 2 120 MET O    2 124 LYS H    2.000     . 2.900 2.663 2.194 2.968 0.068 13 0 "[    .    1    .    2]" 1 
       122 2 120 MET O    2 124 LYS N    2.800 2.300 3.700 3.415 2.991 3.772 0.072  9 0 "[    .    1    .    2]" 1 
    stop_

save_



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