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
572987 2mkp 19789 cing 4-filtered-FRED Wattos check violation distance


data_2mkp


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              131
    _Distance_constraint_stats_list.Viol_count                    257
    _Distance_constraint_stats_list.Viol_total                    476.058
    _Distance_constraint_stats_list.Viol_max                      0.763
    _Distance_constraint_stats_list.Viol_rms                      0.1047
    _Distance_constraint_stats_list.Viol_average_all_restraints   0.0363
    _Distance_constraint_stats_list.Viol_average_violations_only  0.1852
    _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  1 ARG  3.084 0.697  4  5 "[* *+. *- 1]" 
       2  2 MET  1.746 0.194  1  0 "[    .    1]" 
       2  3 SER  1.349 0.268  9  0 "[    .    1]" 
       2  4 ALA  3.843 0.269 10  0 "[    .    1]" 
       2  5 ASP  5.594 0.360 10  0 "[    .    1]" 
       2  6 ALA 10.629 0.482  3  0 "[    .    1]" 
       2  7 MET  5.271 0.269 10  0 "[    .    1]" 
       2  8 LEU  0.296 0.171  1  0 "[    .    1]" 
       2  9 LYS 14.968 0.539 10  7 "[- **.* **+]" 
       2 10 ALA 10.575 0.539 10  7 "[- **.* **+]" 
       2 11 LEU  9.299 0.454  5  0 "[    .    1]" 
       2 12 LEU 12.132 0.763  7 10  [****-*+***]  
       2 13 GLY  8.104 0.763  7 10  [****-*+***]  
       2 16 HIS  1.118 0.183  6  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 2  1 ARG H1 2  1 ARG HA  3.400 . 3.400 2.719 2.207 2.948     .  0  0 "[    .    1]" 1 
         2 2  1 ARG H1 2  1 ARG QB  5.000 . 5.000 2.747 2.228 3.360     .  0  0 "[    .    1]" 1 
         3 2  1 ARG H1 2  1 ARG QG  3.400 . 3.400 3.420 2.340 4.097 0.697  4  5 "[* *+. *- 1]" 1 
         4 2  1 ARG H1 2  2 MET H   5.000 . 5.000 3.993 1.901 4.521     .  0  0 "[    .    1]" 1 
         5 2  1 ARG HA 2  2 MET H   2.800 . 2.800 2.358 2.168 2.838 0.038  5  0 "[    .    1]" 1 
         6 2  1 ARG QB 2  2 MET H   5.000 . 5.000 3.221 1.869 3.898     .  0  0 "[    .    1]" 1 
         7 2  1 ARG QG 2  2 MET H   5.000 . 5.000 3.069 2.057 4.458     .  0  0 "[    .    1]" 1 
         8 2  2 MET H  2  2 MET QG  5.000 . 5.000 2.438 1.886 4.092     .  0  0 "[    .    1]" 1 
         9 2  2 MET HA 2  3 SER H   2.800 . 2.800 2.194 2.150 2.250     .  0  0 "[    .    1]" 1 
        10 2  2 MET HA 2  6 ALA MB  3.400 . 3.400 3.558 3.506 3.594 0.194  1  0 "[    .    1]" 1 
        11 2  2 MET QB 2  3 SER H   5.000 . 5.000 3.319 3.007 3.710     .  0  0 "[    .    1]" 1 
        12 2  2 MET QB 2  6 ALA MB  3.400 . 3.400 3.332 3.037 3.432 0.032  4  0 "[    .    1]" 1 
        13 2  2 MET QB 2  7 MET H   5.000 . 5.000 3.990 3.262 4.665     .  0  0 "[    .    1]" 1 
        14 2  3 SER H  2  3 SER HA  2.800 . 2.800 2.898 2.817 2.958 0.158  7  0 "[    .    1]" 1 
        15 2  3 SER H  2  3 SER QB  3.400 . 3.400 2.404 2.252 2.608     .  0  0 "[    .    1]" 1 
        16 2  3 SER H  2  4 ALA H   5.000 . 5.000 4.392 2.861 4.623     .  0  0 "[    .    1]" 1 
        17 2  3 SER H  2  6 ALA MB  3.400 . 3.400 2.800 2.406 3.346     .  0  0 "[    .    1]" 1 
        18 2  3 SER HA 2  3 SER QB  2.800 . 2.800 2.359 2.185 2.395     .  0  0 "[    .    1]" 1 
        19 2  3 SER HA 2  4 ALA H   2.800 . 2.800 2.306 2.194 3.068 0.268  9  0 "[    .    1]" 1 
        20 2  3 SER HA 2  4 ALA MB  5.000 . 5.000 4.009 3.655 4.091     .  0  0 "[    .    1]" 1 
        21 2  3 SER QB 2  4 ALA H   5.000 . 5.000 3.379 2.799 3.672     .  0  0 "[    .    1]" 1 
        22 2  3 SER QB 2  5 ASP H   5.000 . 5.000 3.058 2.630 3.305     .  0  0 "[    .    1]" 1 
        23 2  3 SER QB 2  5 ASP QB  5.000 . 5.000 3.039 2.757 3.553     .  0  0 "[    .    1]" 1 
        24 2  3 SER QB 2  6 ALA H   5.000 . 5.000 2.710 2.412 3.532     .  0  0 "[    .    1]" 1 
        25 2  3 SER QB 2  6 ALA MB  3.400 . 3.400 2.917 2.518 3.502 0.102  5  0 "[    .    1]" 1 
        26 2  4 ALA H  2  4 ALA MB  2.800 . 2.800 2.222 2.045 2.936 0.136  9  0 "[    .    1]" 1 
        27 2  4 ALA H  2  5 ASP H   3.400 . 3.400 2.916 2.793 3.484 0.084  9  0 "[    .    1]" 1 
        28 2  4 ALA HA 2  5 ASP H   5.000 . 5.000 3.529 3.504 3.569     .  0  0 "[    .    1]" 1 
        29 2  4 ALA HA 2  7 MET H   3.400 . 3.400 3.520 3.312 3.633 0.233  3  0 "[    .    1]" 1 
        30 2  4 ALA MB 2  5 ASP H   2.800 . 2.800 2.629 2.375 2.825 0.025  4  0 "[    .    1]" 1 
        31 2  4 ALA MB 2  5 ASP HA  5.000 . 5.000 3.753 3.626 3.810     .  0  0 "[    .    1]" 1 
        32 2  4 ALA MB 2  5 ASP QB  5.000 . 5.000 4.273 3.807 4.501     .  0  0 "[    .    1]" 1 
        33 2  4 ALA MB 2  7 MET ME  3.400 . 3.400 3.604 3.555 3.669 0.269 10  0 "[    .    1]" 1 
        34 2  4 ALA MB 2  8 LEU QD  3.400 . 3.400 2.521 2.115 2.833     .  0  0 "[    .    1]" 1 
        35 2  5 ASP H  2  5 ASP HA  2.800 . 2.800 2.814 2.793 2.841 0.041  4  0 "[    .    1]" 1 
        36 2  5 ASP H  2  5 ASP QB  2.800 . 2.800 2.375 2.219 2.442     .  0  0 "[    .    1]" 1 
        37 2  5 ASP H  2  6 ALA H   3.400 . 3.400 2.717 2.619 2.789     .  0  0 "[    .    1]" 1 
        38 2  5 ASP H  2  8 LEU QD  5.000 . 5.000 3.843 3.711 3.948     .  0  0 "[    .    1]" 1 
        39 2  5 ASP HA 2  5 ASP QB      . . 2.800 2.395 2.384 2.425     .  0  0 "[    .    1]" 1 
        40 2  5 ASP HA 2  6 ALA H   5.000 . 5.000 3.552 3.544 3.566     .  0  0 "[    .    1]" 1 
        41 2  5 ASP HA 2  6 ALA MB  5.000 . 5.000 5.029 5.021 5.040 0.040 10  0 "[    .    1]" 1 
        42 2  5 ASP HA 2  7 MET H   5.000 . 5.000 4.789 4.417 4.973     .  0  0 "[    .    1]" 1 
        43 2  5 ASP HA 2  8 LEU QB  3.400 . 3.400 2.689 2.441 2.828     .  0  0 "[    .    1]" 1 
        44 2  5 ASP HA 2  8 LEU QD  3.400 . 3.400 2.744 2.516 2.894     .  0  0 "[    .    1]" 1 
        45 2  5 ASP HA 2  9 LYS H   5.000 . 5.000 4.652 4.429 4.856     .  0  0 "[    .    1]" 1 
        46 2  5 ASP HA 2 16 HIS HE1 5.000 . 5.000 4.582 3.632 5.106 0.106  2  0 "[    .    1]" 1 
        47 2  5 ASP QB 2  6 ALA H   3.400 . 3.400 2.486 2.331 2.541     .  0  0 "[    .    1]" 1 
        48 2  5 ASP QB 2  6 ALA HA  5.000 . 5.000 3.911 3.875 3.973     .  0  0 "[    .    1]" 1 
        49 2  5 ASP QB 2  6 ALA MB      . . 3.400 3.653 3.610 3.711 0.311  3  0 "[    .    1]" 1 
        50 2  5 ASP QB 2  8 LEU QD  5.000 . 5.000 4.257 4.089 4.379     .  0  0 "[    .    1]" 1 
        51 2  5 ASP QB 2  9 LYS H   5.000 . 5.000 5.230 5.081 5.360 0.360 10  0 "[    .    1]" 1 
        52 2  6 ALA H  2  6 ALA HA  2.800 . 2.800 2.852 2.822 2.877 0.077  1  0 "[    .    1]" 1 
        53 2  6 ALA H  2  6 ALA MB  2.800 . 2.800 2.176 2.124 2.205     .  0  0 "[    .    1]" 1 
        54 2  6 ALA H  2  7 MET H   2.800 . 2.800 2.642 2.515 2.798     .  0  0 "[    .    1]" 1 
        55 2  6 ALA HA 2  7 MET H   3.400 . 3.400 3.561 3.530 3.573 0.173  3  0 "[    .    1]" 1 
        56 2  6 ALA HA 2  8 LEU H   5.000 . 5.000 3.855 3.738 4.054     .  0  0 "[    .    1]" 1 
        57 2  6 ALA HA 2  9 LYS H   2.800 . 2.800 3.187 3.133 3.282 0.482  3  0 "[    .    1]" 1 
        58 2  6 ALA HA 2  9 LYS QB  3.400 . 3.400 2.640 2.589 2.715     .  0  0 "[    .    1]" 1 
        59 2  6 ALA HA 2 10 ALA H   5.000 . 5.000 4.251 4.054 4.451     .  0  0 "[    .    1]" 1 
        60 2  6 ALA MB 2  7 MET H   2.800 . 2.800 2.369 2.225 2.588     .  0  0 "[    .    1]" 1 
        61 2  7 MET H  2  7 MET QB  2.800 . 2.800 2.246 2.235 2.252     .  0  0 "[    .    1]" 1 
        62 2  7 MET H  2  7 MET QG  5.000 . 5.000 3.937 3.924 3.946     .  0  0 "[    .    1]" 1 
        63 2  7 MET H  2  8 LEU QB  5.000 . 5.000 4.479 4.428 4.531     .  0  0 "[    .    1]" 1 
        64 2  7 MET H  2  9 LYS H   5.000 . 5.000 4.119 4.055 4.222     .  0  0 "[    .    1]" 1 
        65 2  7 MET HA 2  7 MET QB      . . 2.800 2.394 2.381 2.418     .  0  0 "[    .    1]" 1 
        66 2  7 MET HA 2  8 LEU H   5.000 . 5.000 3.454 3.416 3.488     .  0  0 "[    .    1]" 1 
        67 2  7 MET HA 2  9 LYS H   5.000 . 5.000 4.159 3.992 4.302     .  0  0 "[    .    1]" 1 
        68 2  7 MET QB 2  8 LEU H   5.000 . 5.000 2.948 2.824 3.068     .  0  0 "[    .    1]" 1 
        69 2  7 MET ME 2  8 LEU QD  5.000 . 5.000 1.896 1.764 1.993 0.036  9  0 "[    .    1]" 1 
        70 2  7 MET ME 2 11 LEU QD      . . 2.800 2.650 2.465 2.736     .  0  0 "[    .    1]" 1 
        71 2  7 MET QG 2 11 LEU QD  5.000 . 5.000 1.872 1.670 2.168 0.130  4  0 "[    .    1]" 1 
        72 2  8 LEU H  2  8 LEU QB  3.400 . 3.400 2.181 2.144 2.249     .  0  0 "[    .    1]" 1 
        73 2  8 LEU HA 2 11 LEU H   5.000 . 5.000 4.643 4.322 5.171 0.171  1  0 "[    .    1]" 1 
        74 2  8 LEU QB 2  8 LEU QD  2.800 . 2.800 1.977 1.960 1.986     .  0  0 "[    .    1]" 1 
        75 2  8 LEU QB 2 16 HIS HE1 5.000 . 5.000 3.199 2.618 3.908     .  0  0 "[    .    1]" 1 
        76 2  8 LEU QD 2  9 LYS H   5.000 . 5.000 3.778 3.669 3.822     .  0  0 "[    .    1]" 1 
        77 2  8 LEU QD 2 16 HIS HE1 3.400 . 3.400 2.542 2.333 3.113     .  0  0 "[    .    1]" 1 
        78 2  8 LEU HG 2 12 LEU QD  3.400 . 3.400 2.297 2.008 2.669     .  0  0 "[    .    1]" 1 
        79 2  9 LYS H  2  9 LYS HA  2.800 . 2.800 2.870 2.844 2.900 0.100  1  0 "[    .    1]" 1 
        80 2  9 LYS H  2  9 LYS QB  2.800 . 2.800 2.281 2.254 2.318     .  0  0 "[    .    1]" 1 
        81 2  9 LYS H  2  9 LYS QD  5.000 . 5.000 3.974 3.753 4.408     .  0  0 "[    .    1]" 1 
        82 2  9 LYS H  2  9 LYS QE  5.000 . 5.000 4.579 3.815 4.955     .  0  0 "[    .    1]" 1 
        83 2  9 LYS H  2  9 LYS QG  3.400 . 3.400 2.535 2.392 2.667     .  0  0 "[    .    1]" 1 
        84 2  9 LYS H  2 10 ALA H   2.800 . 2.800 2.545 2.447 2.660     .  0  0 "[    .    1]" 1 
        85 2  9 LYS H  2 16 HIS HD2 5.000 . 5.000 4.720 4.224 5.183 0.183  6  0 "[    .    1]" 1 
        86 2  9 LYS HA 2  9 LYS QB  2.800 . 2.800 2.431 2.417 2.445     .  0  0 "[    .    1]" 1 
        87 2  9 LYS HA 2  9 LYS QD  5.000 . 5.000 3.926 3.811 4.101     .  0  0 "[    .    1]" 1 
        88 2  9 LYS HA 2 10 ALA H   3.400 . 3.400 3.553 3.538 3.565 0.165  7  0 "[    .    1]" 1 
        89 2  9 LYS HA 2 12 LEU QD  5.000 . 5.000 5.082 4.813 5.267 0.267  8  0 "[    .    1]" 1 
        90 2  9 LYS HA 2 16 HIS QB  5.000 . 5.000 3.880 3.328 4.487     .  0  0 "[    .    1]" 1 
        91 2  9 LYS HA 2 16 HIS HD2 5.000 . 5.000 3.306 2.309 4.084     .  0  0 "[    .    1]" 1 
        92 2  9 LYS QB 2 10 ALA H   2.800 . 2.800 2.526 2.425 2.622     .  0  0 "[    .    1]" 1 
        93 2  9 LYS QB 2 10 ALA HA  3.400 . 3.400 3.909 3.869 3.939 0.539 10  7 "[- **.* **+]" 1 
        94 2  9 LYS QB 2 16 HIS HD2 5.000 . 5.000 4.576 3.936 5.034 0.034  9  0 "[    .    1]" 1 
        95 2  9 LYS QD 2 16 HIS HD2 5.000 . 5.000 4.648 3.662 5.037 0.037  2  0 "[    .    1]" 1 
        96 2  9 LYS QG 2 16 HIS HD2 5.000 . 5.000 2.750 2.247 3.026     .  0  0 "[    .    1]" 1 
        97 2 10 ALA H  2 10 ALA HA  2.800 . 2.800 2.885 2.859 2.902 0.102  3  0 "[    .    1]" 1 
        98 2 10 ALA H  2 10 ALA MB  2.800 . 2.800 2.143 2.070 2.194     .  0  0 "[    .    1]" 1 
        99 2 10 ALA H  2 11 LEU H   2.800 . 2.800 2.939 2.809 3.096 0.296  2  0 "[    .    1]" 1 
       100 2 10 ALA H  2 11 LEU QD  5.000 . 5.000 3.864 3.644 4.528     .  0  0 "[    .    1]" 1 
       101 2 10 ALA H  2 12 LEU H   5.000 . 5.000 3.883 3.750 4.051     .  0  0 "[    .    1]" 1 
       102 2 10 ALA HA 2 11 LEU H   3.400 . 3.400 3.551 3.523 3.568 0.168  8  0 "[    .    1]" 1 
       103 2 10 ALA MB 2 11 LEU H   2.800 . 2.800 1.975 1.603 2.169 0.197  2  0 "[    .    1]" 1 
       104 2 10 ALA MB 2 11 LEU QD  2.800 . 2.800 2.266 2.130 2.437     .  0  0 "[    .    1]" 1 
       105 2 11 LEU H  2 11 LEU QB  2.800 . 2.800 2.435 2.309 2.610     .  0  0 "[    .    1]" 1 
       106 2 11 LEU H  2 11 LEU QD  5.000 . 5.000 1.807 1.619 2.286 0.181  1  0 "[    .    1]" 1 
       107 2 11 LEU H  2 11 LEU HG  5.000 . 5.000 3.170 2.107 3.571     .  0  0 "[    .    1]" 1 
       108 2 11 LEU H  2 12 LEU H       . . 2.800 3.000 2.780 3.156 0.356  1  0 "[    .    1]" 1 
       109 2 11 LEU HA 2 11 LEU QD      . . 2.800 2.444 1.822 2.716     .  0  0 "[    .    1]" 1 
       110 2 11 LEU HA 2 12 LEU H   3.400 . 3.400 3.562 3.554 3.568 0.168  1  0 "[    .    1]" 1 
       111 2 11 LEU HA 2 13 GLY H   5.000 . 5.000 4.716 3.955 5.454 0.454  5  0 "[    .    1]" 1 
       112 2 11 LEU QB 2 11 LEU QD  2.800 . 2.800 1.913 1.878 1.990     .  0  0 "[    .    1]" 1 
       113 2 11 LEU QB 2 12 LEU H   2.800 . 2.800 2.454 2.371 2.525     .  0  0 "[    .    1]" 1 
       114 2 11 LEU HG 2 12 LEU H   5.000 . 5.000 4.765 4.147 4.955     .  0  0 "[    .    1]" 1 
       115 2 12 LEU H  2 12 LEU QB  3.400 . 3.400 2.907 2.346 3.300     .  0  0 "[    .    1]" 1 
       116 2 12 LEU H  2 12 LEU QD  5.000 . 5.000 2.503 2.118 2.949     .  0  0 "[    .    1]" 1 
       117 2 12 LEU H  2 12 LEU HG  5.000 . 5.000 2.618 1.896 4.017     .  0  0 "[    .    1]" 1 
       118 2 12 LEU H  2 13 GLY QA  3.400 . 3.400 4.091 3.953 4.163 0.763  7 10  [****-*+***]  1 
       119 2 12 LEU HA 2 12 LEU QD  3.400 . 3.400 2.948 2.160 3.345     .  0  0 "[    .    1]" 1 
       120 2 12 LEU HA 2 13 GLY H   5.000 . 5.000 2.602 2.309 3.010     .  0  0 "[    .    1]" 1 
       121 2 12 LEU QB 2 12 LEU QD  2.800 . 2.800 1.868 1.840 1.925     .  0  0 "[    .    1]" 1 
       122 2 12 LEU QB 2 13 GLY H   5.000 . 5.000 3.852 3.723 3.932     .  0  0 "[    .    1]" 1 
       123 2 12 LEU QB 2 16 HIS QB  5.000 . 5.000 4.026 2.981 5.161 0.161  2  0 "[    .    1]" 1 
       124 2 12 LEU QD 2 13 GLY H   5.000 . 5.000 4.324 4.043 4.533     .  0  0 "[    .    1]" 1 
       125 2 12 LEU QD 2 16 HIS HA  5.000 . 5.000 3.767 2.344 4.534     .  0  0 "[    .    1]" 1 
       126 2 12 LEU QD 2 16 HIS QB  5.000 . 5.000 3.932 2.721 5.087 0.087 10  0 "[    .    1]" 1 
       127 2 12 LEU QD 2 16 HIS HE1 5.000 . 5.000 4.875 4.343 5.084 0.084  8  0 "[    .    1]" 1 
       128 2 13 GLY H  2 13 GLY QA  2.800 . 2.800 2.233 2.201 2.307     .  0  0 "[    .    1]" 1 
       129 2 16 HIS HA 2 16 HIS HD2 5.000 . 5.000 4.519 4.215 4.786     .  0  0 "[    .    1]" 1 
       130 2 16 HIS HA 2 16 HIS HE1 5.000 . 5.000 4.526 4.296 4.697     .  0  0 "[    .    1]" 1 
       131 2 16 HIS QB 2 16 HIS HD2 3.400 . 3.400 2.713 2.683 2.765     .  0  0 "[    .    1]" 1 
    stop_

save_



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