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
384608 1kmf 5246 cing 4-filtered-FRED Wattos check violation distance


data_1kmf


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              204
    _Distance_constraint_stats_list.Viol_count                    211
    _Distance_constraint_stats_list.Viol_total                    1169.286
    _Distance_constraint_stats_list.Viol_max                      3.243
    _Distance_constraint_stats_list.Viol_rms                      0.2200
    _Distance_constraint_stats_list.Viol_average_all_restraints   0.0255
    _Distance_constraint_stats_list.Viol_average_violations_only  0.3694
    _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  3 VAL 12.912 0.887  4 15  [***+*******-***]  
       1  4 GLU 56.847 3.243  9 15  [********+**-***]  
       1  5 GLN  5.439 0.340  1  0 "[    .    1    .]" 
       1  6 CYS  2.837 0.215 12  0 "[    .    1    .]" 
       1  7 CYS 10.925 0.849 12 15  [*********-*+***]  
       1  8 THR 11.109 0.849 12 15  [*********-*+***]  
       2  1 PHE  0.000 0.000  .  0 "[    .    1    .]" 
       2  2 VAL  0.156 0.125 11  0 "[    .    1    .]" 
       2  3 ASN  0.180 0.125 11  0 "[    .    1    .]" 
       2  4 GLN  1.306 0.131  3  0 "[    .    1    .]" 
       2  5 HIS  0.351 0.127 13  0 "[    .    1    .]" 
       2  6 LEU  0.055 0.024 13  0 "[    .    1    .]" 
       2  7 CYS  0.233 0.082 10  0 "[    .    1    .]" 
       2  8 GLY  0.141 0.058  9  0 "[    .    1    .]" 
       2  9 SER  0.201 0.058  9  0 "[    .    1    .]" 
       2 10 ASP  0.123 0.082 10  0 "[    .    1    .]" 
       2 11 LEU  0.882 0.093  6  0 "[    .    1    .]" 
       2 12 VAL  1.170 0.093  6  0 "[    .    1    .]" 
       2 13 GLU  0.076 0.034  2  0 "[    .    1    .]" 
       2 14 ALA  0.012 0.012 14  0 "[    .    1    .]" 
       2 15 LEU 44.603 3.243  9 15  [********+**-***]  
       2 16 TYR  0.305 0.035  8  0 "[    .    1    .]" 
       2 17 LEU  0.549 0.079  7  0 "[    .    1    .]" 
       2 18 VAL  0.415 0.079  7  0 "[    .    1    .]" 
       2 19 CYS  0.211 0.069  6  0 "[    .    1    .]" 
       2 20 GLY  0.000 0.000  .  0 "[    .    1    .]" 
       2 21 GLU  0.131 0.067  8  0 "[    .    1    .]" 
       2 22 ARG  0.296 0.067  8  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 PHE HA  2  2 VAL H   3.000 . 5.000 3.282 2.569 3.591     .  0  0 "[    .    1    .]" 1 
         2 2  1 PHE QB  2  1 PHE QD  2.000 . 4.200 2.183 2.161 2.244     .  0  0 "[    .    1    .]" 1 
         3 2  1 PHE QD  2  2 VAL QG  3.000 . 6.400 3.154 1.999 3.975     .  0  0 "[    .    1    .]" 1 
         4 2  2 VAL HA  2  2 VAL QG  2.700 . 3.700 2.125 1.909 2.336     .  0  0 "[    .    1    .]" 1 
         5 2  2 VAL H   2  2 VAL QG  3.000 . 6.000 2.306 1.853 2.907     .  0  0 "[    .    1    .]" 1 
         6 2  2 VAL H   2  3 ASN H   3.000 . 5.000 3.988 1.960 4.620     .  0  0 "[    .    1    .]" 1 
         7 2  3 ASN H   2  3 ASN HB3 2.200 . 4.100 3.808 3.557 4.124 0.024 14  0 "[    .    1    .]" 1 
         8 2  3 ASN H   2  3 ASN HB2 3.000 . 3.700 2.928 2.340 3.591     .  0  0 "[    .    1    .]" 1 
         9 2  2 VAL HA  2  3 ASN H   3.000 . 3.400 2.648 2.203 3.525 0.125 11  0 "[    .    1    .]" 1 
        10 2  2 VAL QG  2  3 ASN H   3.000 . 4.700 2.426 1.766 3.581     .  0  0 "[    .    1    .]" 1 
        11 2  4 GLN HA  2  4 GLN HG3 3.000 . 4.400 2.561 2.003 3.163     .  0  0 "[    .    1    .]" 1 
        12 2  4 GLN HA  2  4 GLN HG2 3.000 . 4.400 2.475 1.959 3.408     .  0  0 "[    .    1    .]" 1 
        13 2  3 ASN HA  2  4 GLN H   2.200 . 3.700 2.887 2.203 3.539     .  0  0 "[    .    1    .]" 1 
        14 2  3 ASN HB3 2  4 GLN H   3.000 . 5.000 4.057 3.319 4.484     .  0  0 "[    .    1    .]" 1 
        15 2  3 ASN HB2 2  4 GLN H   2.500 . 5.000 3.992 3.001 4.611     .  0  0 "[    .    1    .]" 1 
        16 2  4 GLN H   2  4 GLN HG3 3.000 . 4.400 3.606 3.273 3.969     .  0  0 "[    .    1    .]" 1 
        17 2  4 GLN H   2  4 GLN HG2 3.000 . 4.400 4.328 3.927 4.440 0.040  2  0 "[    .    1    .]" 1 
        18 2  4 GLN H   2  4 GLN HB3 3.000 . 3.400 3.462 3.429 3.531 0.131  3  0 "[    .    1    .]" 1 
        19 2  4 GLN H   2  4 GLN HB2 3.000 . 3.400 2.255 2.136 2.515     .  0  0 "[    .    1    .]" 1 
        20 2  5 HIS HA  2  6 LEU MD1 3.000 . 6.300 4.591 2.859 5.210     .  0  0 "[    .    1    .]" 1 
        21 2  5 HIS HA  2  6 LEU MD2 3.000 . 6.000 3.550 2.811 4.990     .  0  0 "[    .    1    .]" 1 
        22 2  4 GLN HA  2  5 HIS H   2.700 . 2.700 2.315 2.171 2.603     .  0  0 "[    .    1    .]" 1 
        23 2  5 HIS H   2  5 HIS HB3 2.700 . 3.000 2.703 2.241 2.949     .  0  0 "[    .    1    .]" 1 
        24 2  5 HIS H   2  5 HIS HB2 2.500 . 2.700 2.479 2.291 2.827 0.127 13  0 "[    .    1    .]" 1 
        25 2  4 GLN HG2 2  5 HIS H   3.000 . 4.400 3.552 3.100 4.333     .  0  0 "[    .    1    .]" 1 
        26 2  4 GLN HG3 2  5 HIS H   3.000 . 4.700 4.336 3.379 4.742 0.042 13  0 "[    .    1    .]" 1 
        27 2  4 GLN HB3 2  5 HIS H   3.000 . 4.400 2.981 2.238 3.459     .  0  0 "[    .    1    .]" 1 
        28 2  4 GLN HB2 2  5 HIS H   3.000 . 4.400 4.185 3.722 4.441 0.041 13  0 "[    .    1    .]" 1 
        29 2  6 LEU HA  2 11 LEU HA  3.000 . 5.000 4.089 3.710 4.496     .  0  0 "[    .    1    .]" 1 
        30 2  6 LEU HA  2  6 LEU HG  3.000 . 5.000 3.337 2.561 3.650     .  0  0 "[    .    1    .]" 1 
        31 2  6 LEU HA  2  6 LEU MD1 3.000 . 5.000 1.888 1.788 2.171     .  0  0 "[    .    1    .]" 1 
        32 2  6 LEU HA  2  6 LEU MD2 3.000 . 5.000 2.786 2.371 3.788     .  0  0 "[    .    1    .]" 1 
        33 2  6 LEU HB3 2  6 LEU MD1 3.000 . 4.400 2.556 2.235 3.175     .  0  0 "[    .    1    .]" 1 
        34 2  6 LEU HB3 2  6 LEU MD2 3.000 . 4.400 3.023 2.556 3.191     .  0  0 "[    .    1    .]" 1 
        35 2  6 LEU HA  2 10 ASP HB3 3.000 . 3.400 2.229 1.844 3.114     .  0  0 "[    .    1    .]" 1 
        36 2  6 LEU HA  2 10 ASP HB2 3.000 . 5.000 2.728 1.991 3.075     .  0  0 "[    .    1    .]" 1 
        37 2  6 LEU HB2 2 11 LEU HA  3.000 . 5.000 4.003 3.234 4.717     .  0  0 "[    .    1    .]" 1 
        38 2  6 LEU HB3 2 11 LEU HA  3.000 . 5.000 2.504 2.061 3.256     .  0  0 "[    .    1    .]" 1 
        39 2  6 LEU MD1 2 10 ASP HB3 3.000 . 4.400 2.160 1.749 3.031     .  0  0 "[    .    1    .]" 1 
        40 2  6 LEU MD2 2 10 ASP HB3 3.000 . 6.000 3.715 3.369 4.523     .  0  0 "[    .    1    .]" 1 
        41 2  6 LEU MD1 2 10 ASP HB2 3.000 . 4.400 3.080 2.498 3.530     .  0  0 "[    .    1    .]" 1 
        42 2  6 LEU MD2 2 10 ASP HB2 3.000 . 6.000 4.710 4.420 5.063     .  0  0 "[    .    1    .]" 1 
        43 2  5 HIS HA  2  6 LEU H   3.000 . 3.400 2.236 2.180 2.268     .  0  0 "[    .    1    .]" 1 
        44 2  5 HIS HB3 2  6 LEU H   3.000 . 4.400 3.921 3.690 4.424 0.024 13  0 "[    .    1    .]" 1 
        45 2  5 HIS HB2 2  6 LEU H   3.000 . 4.400 4.288 4.103 4.418 0.018  5  0 "[    .    1    .]" 1 
        46 2  6 LEU H   2  6 LEU HB3 3.000 . 5.000 3.605 3.516 3.677     .  0  0 "[    .    1    .]" 1 
        47 2  6 LEU H   2  6 LEU HB2 3.000 . 5.000 2.391 2.285 2.479     .  0  0 "[    .    1    .]" 1 
        48 2  6 LEU H   2  6 LEU MD1 3.000 . 6.000 3.649 2.258 4.093     .  0  0 "[    .    1    .]" 1 
        49 2  6 LEU H   2  6 LEU MD2 3.000 . 6.000 2.834 2.179 3.968     .  0  0 "[    .    1    .]" 1 
        50 2  5 HIS H   2  6 LEU H   3.000 . 5.000 4.607 4.508 4.662     .  0  0 "[    .    1    .]" 1 
        51 2  7 CYS HA  2 11 LEU MD1 3.000 . 6.000 4.208 3.451 4.799     .  0  0 "[    .    1    .]" 1 
        52 2  7 CYS HA  2 11 LEU MD2 3.000 . 6.000 5.048 4.853 5.150     .  0  0 "[    .    1    .]" 1 
        53 2  7 CYS HA  2 11 LEU HB2 3.000 . 5.000 2.856 2.753 2.955     .  0  0 "[    .    1    .]" 1 
        54 2  7 CYS HA  2 11 LEU HB3 3.000 . 4.200 4.167 4.031 4.224 0.024 12  0 "[    .    1    .]" 1 
        55 2  7 CYS HA  2 11 LEU HG  3.000 . 5.000 3.896 3.793 4.140     .  0  0 "[    .    1    .]" 1 
        56 2  6 LEU HA  2  7 CYS H   1.800 . 2.700 2.417 2.214 2.561     .  0  0 "[    .    1    .]" 1 
        57 2  7 CYS H   2  7 CYS HB3 2.000 . 4.000 3.888 3.717 3.987     .  0  0 "[    .    1    .]" 1 
        58 2  7 CYS H   2  7 CYS HB2 3.000 . 4.000 2.996 2.642 3.250     .  0  0 "[    .    1    .]" 1 
        59 2  6 LEU HB3 2  7 CYS H   3.000 . 5.000 2.649 2.267 3.430     .  0  0 "[    .    1    .]" 1 
        60 2  6 LEU HB2 2  7 CYS H   3.000 . 5.000 3.943 3.669 4.368     .  0  0 "[    .    1    .]" 1 
        61 2  6 LEU MD1 2  7 CYS H   3.000 . 6.000 2.923 2.168 4.148     .  0  0 "[    .    1    .]" 1 
        62 2  6 LEU MD2 2  7 CYS H   3.000 . 6.000 4.377 4.263 4.650     .  0  0 "[    .    1    .]" 1 
        63 2  7 CYS H   2 10 ASP HB3 3.000 . 3.400 2.970 2.309 3.482 0.082 10  0 "[    .    1    .]" 1 
        64 2  7 CYS H   2 10 ASP HB2 3.000 . 3.400 2.041 1.773 2.481     .  0  0 "[    .    1    .]" 1 
        65 2  7 CYS HA  2  8 GLY H   2.200 . 5.000 3.382 2.846 3.483     .  0  0 "[    .    1    .]" 1 
        66 2  7 CYS HB2 2  8 GLY H   2.500 . 5.000 2.543 2.369 3.367     .  0  0 "[    .    1    .]" 1 
        67 2  9 SER HA  2 12 VAL QG  3.000 . 4.400 2.916 2.836 3.007     .  0  0 "[    .    1    .]" 1 
        68 2  9 SER H   2  9 SER QB  3.000 . 4.400 2.236 2.092 2.523     .  0  0 "[    .    1    .]" 1 
        69 2  8 GLY HA3 2  9 SER H   3.000 . 3.400 2.200 2.182 2.248     .  0  0 "[    .    1    .]" 1 
        70 2  8 GLY HA2 2  9 SER H   2.700 . 3.400 3.326 3.136 3.458 0.058  9  0 "[    .    1    .]" 1 
        71 2  6 LEU MD1 2 10 ASP HA  3.000 . 6.000 3.529 3.019 4.733     .  0  0 "[    .    1    .]" 1 
        72 2  6 LEU MD2 2 10 ASP HA  3.000 . 6.400 5.158 4.603 5.253     .  0  0 "[    .    1    .]" 1 
        73 2  8 GLY HA3 2 10 ASP H   3.000 . 5.000 3.879 3.448 4.875     .  0  0 "[    .    1    .]" 1 
        74 2 10 ASP H   2 10 ASP HB3 2.700 . 3.700 3.589 3.511 3.630     .  0  0 "[    .    1    .]" 1 
        75 2 10 ASP H   2 10 ASP HB2 2.700 . 3.700 2.479 2.185 2.952     .  0  0 "[    .    1    .]" 1 
        76 2 11 LEU HA  2 14 ALA MB  3.000 . 3.700 2.689 2.529 2.881     .  0  0 "[    .    1    .]" 1 
        77 2 11 LEU HA  2 11 LEU MD1 3.000 . 5.000 3.536 3.351 3.693     .  0  0 "[    .    1    .]" 1 
        78 2 11 LEU HA  2 11 LEU MD2 2.700 . 3.700 1.756 1.706 1.803     .  0  0 "[    .    1    .]" 1 
        79 2 11 LEU HB3 2 11 LEU MD1 3.000 . 5.000 2.042 1.905 2.225     .  0  0 "[    .    1    .]" 1 
        80 2 11 LEU HB3 2 11 LEU MD2 3.000 . 5.000 2.886 2.585 3.094     .  0  0 "[    .    1    .]" 1 
        81 2 11 LEU HB2 2 11 LEU MD1 3.000 . 5.000 2.830 2.565 3.015     .  0  0 "[    .    1    .]" 1 
        82 2 11 LEU HB2 2 11 LEU MD2 3.000 . 5.000 3.024 2.858 3.174     .  0  0 "[    .    1    .]" 1 
        83 2 10 ASP HB3 2 11 LEU H   3.000 . 5.000 3.346 2.882 3.833     .  0  0 "[    .    1    .]" 1 
        84 2 10 ASP HB2 2 11 LEU H   3.000 . 5.000 2.449 2.252 2.564     .  0  0 "[    .    1    .]" 1 
        85 2 11 LEU MD1 2 15 LEU QD  3.000 . 7.000 2.577 2.138 3.167     .  0  0 "[    .    1    .]" 1 
        86 2 11 LEU MD2 2 15 LEU QD  3.000 . 7.000 2.990 2.476 3.343     .  0  0 "[    .    1    .]" 1 
        87 2 11 LEU HB2 2 12 VAL HB  3.000 . 5.700 5.751 5.717 5.793 0.093  6  0 "[    .    1    .]" 1 
        88 2 12 VAL HA  2 12 VAL QG  3.000 . 4.400 2.063 1.965 2.127     .  0  0 "[    .    1    .]" 1 
        89 2 12 VAL HA  2 15 LEU HG  3.000 . 5.000 4.118 3.968 4.245     .  0  0 "[    .    1    .]" 1 
        90 2 11 LEU MD1 2 12 VAL HA  3.000 . 6.000 4.299 3.763 4.906     .  0  0 "[    .    1    .]" 1 
        91 2 11 LEU MD2 2 12 VAL HA  3.000 . 6.000 4.231 3.883 4.515     .  0  0 "[    .    1    .]" 1 
        92 2 12 VAL HA  2 15 LEU HB2 3.000 . 5.000 2.971 2.502 3.232     .  0  0 "[    .    1    .]" 1 
        93 2 12 VAL HA  2 15 LEU QD  3.000 . 4.400 2.570 2.270 2.924     .  0  0 "[    .    1    .]" 1 
        94 2  9 SER HA  2 12 VAL H   3.000 . 3.400 3.292 3.077 3.426 0.026  6  0 "[    .    1    .]" 1 
        95 2 11 LEU HA  2 12 VAL H   3.000 . 5.000 3.502 3.474 3.527     .  0  0 "[    .    1    .]" 1 
        96 2 12 VAL H   2 12 VAL HB  3.000 . 3.400 2.250 2.187 2.309     .  0  0 "[    .    1    .]" 1 
        97 2 11 LEU HB3 2 12 VAL H   3.000 . 6.000 2.955 2.917 2.994     .  0  0 "[    .    1    .]" 1 
        98 2 12 VAL H   2 12 VAL QG  2.700 . 3.700 2.618 2.507 2.721     .  0  0 "[    .    1    .]" 1 
        99 2 12 VAL QG  2 16 TYR QD  3.000 . 6.400 2.434 1.914 2.844     .  0  0 "[    .    1    .]" 1 
       100 2 13 GLU HA  2 16 TYR QB  2.700 . 4.600 2.443 2.248 2.623     .  0  0 "[    .    1    .]" 1 
       101 2 13 GLU HA  2 16 TYR QD  2.700 . 4.700 3.362 2.906 3.930     .  0  0 "[    .    1    .]" 1 
       102 2 13 GLU HA  2 13 GLU HG3 3.000 . 3.400 3.280 3.112 3.434 0.034  2  0 "[    .    1    .]" 1 
       103 2 13 GLU HA  2 13 GLU HG2 3.000 . 3.400 2.151 2.009 2.305     .  0  0 "[    .    1    .]" 1 
       104 2 13 GLU H   2 13 GLU HG3 3.000 . 3.400 2.706 2.247 3.116     .  0  0 "[    .    1    .]" 1 
       105 2 13 GLU H   2 13 GLU HG2 3.000 . 3.400 3.132 2.792 3.396     .  0  0 "[    .    1    .]" 1 
       106 2 10 ASP HA  2 13 GLU H   3.000 . 5.000 3.893 3.500 4.252     .  0  0 "[    .    1    .]" 1 
       107 2 12 VAL HA  2 13 GLU H   3.000 . 3.700 3.585 3.543 3.601     .  0  0 "[    .    1    .]" 1 
       108 2 12 VAL HB  2 13 GLU H   2.700 . 2.700 2.484 2.279 2.700     .  0  0 "[    .    1    .]" 1 
       109 2 13 GLU H   2 14 ALA H   3.000 . 3.400 2.759 2.623 2.837     .  0  0 "[    .    1    .]" 1 
       110 2 12 VAL H   2 13 GLU H   3.000 . 3.400 2.646 2.513 2.813     .  0  0 "[    .    1    .]" 1 
       111 2 14 ALA HA  2 17 LEU HB2 3.000 . 4.400 3.289 2.638 3.834     .  0  0 "[    .    1    .]" 1 
       112 2 14 ALA HA  2 17 LEU HB3 3.000 . 4.400 4.015 3.445 4.412 0.012 14  0 "[    .    1    .]" 1 
       113 2 13 GLU HG3 2 14 ALA H   3.000 . 5.000 4.734 4.482 4.963     .  0  0 "[    .    1    .]" 1 
       114 2 13 GLU HG2 2 14 ALA H   3.000 . 5.000 4.861 4.737 4.977     .  0  0 "[    .    1    .]" 1 
       115 2 13 GLU QB  2 14 ALA H   3.000 . 4.400 2.811 2.563 2.940     .  0  0 "[    .    1    .]" 1 
       116 2 14 ALA H   2 14 ALA MB  3.000 . 4.400 2.196 2.108 2.258     .  0  0 "[    .    1    .]" 1 
       117 2 14 ALA H   2 15 LEU H   3.000 . 3.400 2.860 2.814 2.923     .  0  0 "[    .    1    .]" 1 
       118 2 15 LEU HA  2 18 VAL MG1 3.000 . 6.000 3.404 3.175 3.706     .  0  0 "[    .    1    .]" 1 
       119 2 15 LEU HA  2 18 VAL MG2 3.000 . 6.000 2.587 2.224 3.107     .  0  0 "[    .    1    .]" 1 
       120 2 15 LEU HA  2 18 VAL HB  3.000 . 3.400 1.979 1.856 2.218     .  0  0 "[    .    1    .]" 1 
       121 2 15 LEU HA  2 15 LEU HG  3.000 . 3.400 2.611 2.558 2.688     .  0  0 "[    .    1    .]" 1 
       122 2 15 LEU HA  2 15 LEU QD  3.000 . 3.700 2.246 1.929 2.487     .  0  0 "[    .    1    .]" 1 
       123 2 15 LEU HB3 2 15 LEU QD  3.000 . 5.000 2.048 1.934 2.115     .  0  0 "[    .    1    .]" 1 
       124 2 15 LEU HB2 2 15 LEU QD  3.000 . 5.000 2.052 1.940 2.186     .  0  0 "[    .    1    .]" 1 
       125 1  4 GLU HA  2 15 LEU QD  3.000 . 6.000 8.929 8.479 9.243 3.243  9 15  [********+**-***]  1 
       126 2 14 ALA HA  2 15 LEU H   3.000 . 3.600 3.594 3.587 3.600     .  0  0 "[    .    1    .]" 1 
       127 2 14 ALA MB  2 15 LEU H   2.700 . 3.700 2.074 1.964 2.199     .  0  0 "[    .    1    .]" 1 
       128 2 15 LEU H   2 15 LEU HG  2.700 . 2.700 2.231 2.129 2.382     .  0  0 "[    .    1    .]" 1 
       129 2 15 LEU H   2 15 LEU HB3 2.200 . 3.700 3.621 3.609 3.630     .  0  0 "[    .    1    .]" 1 
       130 2 15 LEU H   2 15 LEU HB2 3.000 . 5.000 2.483 2.399 2.556     .  0  0 "[    .    1    .]" 1 
       131 2 15 LEU H   2 15 LEU QD  3.000 . 4.400 3.008 2.860 3.178     .  0  0 "[    .    1    .]" 1 
       132 2 12 VAL HA  2 15 LEU H   3.000 . 3.400 3.421 3.384 3.445 0.045  9  0 "[    .    1    .]" 1 
       133 2 16 TYR QB  2 16 TYR QD  2.000 . 4.200 2.202 2.162 2.259     .  0  0 "[    .    1    .]" 1 
       134 2 15 LEU HA  2 16 TYR H   3.000 . 5.000 3.563 3.556 3.574     .  0  0 "[    .    1    .]" 1 
       135 2 16 TYR H   2 16 TYR QB  2.700 . 3.700 2.075 2.053 2.129     .  0  0 "[    .    1    .]" 1 
       136 2 15 LEU HG  2 16 TYR H   3.000 . 5.000 4.402 4.307 4.524     .  0  0 "[    .    1    .]" 1 
       137 2 15 LEU HB2 2 16 TYR H   3.000 . 5.000 2.492 2.361 2.630     .  0  0 "[    .    1    .]" 1 
       138 2 15 LEU HB3 2 16 TYR H   3.000 . 3.400 3.419 3.374 3.435 0.035  8  0 "[    .    1    .]" 1 
       139 2 15 LEU H   2 16 TYR H   3.000 . 3.400 2.896 2.805 2.943     .  0  0 "[    .    1    .]" 1 
       140 2 16 TYR H   2 16 TYR QD  3.000 . 5.400 3.584 3.145 4.007     .  0  0 "[    .    1    .]" 1 
       141 2 16 TYR QB  2 17 LEU H   3.000 . 4.400 2.618 2.335 2.928     .  0  0 "[    .    1    .]" 1 
       142 2 17 LEU H   2 17 LEU HB3 3.000 . 5.000 3.302 2.898 3.593     .  0  0 "[    .    1    .]" 1 
       143 2 17 LEU H   2 17 LEU HB2 3.000 . 5.000 2.205 2.101 2.303     .  0  0 "[    .    1    .]" 1 
       144 2 17 LEU H   2 17 LEU QD  3.000 . 4.800 3.164 2.262 3.640     .  0  0 "[    .    1    .]" 1 
       145 2 16 TYR H   2 17 LEU H   3.000 . 3.400 2.865 2.685 2.983     .  0  0 "[    .    1    .]" 1 
       146 2 17 LEU H   2 18 VAL H   3.000 . 3.400 2.351 2.125 2.544     .  0  0 "[    .    1    .]" 1 
       147 2 15 LEU QD  2 18 VAL HB  3.000 . 4.400 3.280 3.068 3.414     .  0  0 "[    .    1    .]" 1 
       148 2 18 VAL HA  2 18 VAL MG1 2.700 . 4.400 2.357 2.288 2.485     .  0  0 "[    .    1    .]" 1 
       149 2 18 VAL HA  2 18 VAL MG2 2.700 . 4.400 2.319 2.180 2.390     .  0  0 "[    .    1    .]" 1 
       150 2 17 LEU HA  2 18 VAL H   3.000 . 3.400 3.416 3.283 3.479 0.079  7  0 "[    .    1    .]" 1 
       151 2 15 LEU HA  2 18 VAL H   3.000 . 3.400 3.172 2.921 3.376     .  0  0 "[    .    1    .]" 1 
       152 2 18 VAL H   2 18 VAL HB  2.700 . 2.700 2.435 2.373 2.474     .  0  0 "[    .    1    .]" 1 
       153 2 17 LEU HB3 2 18 VAL H   3.000 . 4.400 3.546 3.158 4.055     .  0  0 "[    .    1    .]" 1 
       154 2 17 LEU HB2 2 18 VAL H   3.000 . 4.400 3.537 3.254 3.991     .  0  0 "[    .    1    .]" 1 
       155 2 18 VAL H   2 18 VAL MG1 3.000 . 4.400 3.764 3.742 3.784     .  0  0 "[    .    1    .]" 1 
       156 2 18 VAL H   2 18 VAL MG2 2.700 . 3.700 2.448 2.317 2.671     .  0  0 "[    .    1    .]" 1 
       157 2 18 VAL H   2 19 CYS H   3.000 . 3.400 2.669 2.349 3.054     .  0  0 "[    .    1    .]" 1 
       158 2 18 VAL MG1 2 19 CYS HA  3.000 . 4.400 3.371 3.216 3.539     .  0  0 "[    .    1    .]" 1 
       159 2 19 CYS HB3 2 22 ARG HD3 3.000 . 6.000 4.175 3.318 5.626     .  0  0 "[    .    1    .]" 1 
       160 2 16 TYR HA  2 19 CYS H   3.000 . 5.000 4.329 4.002 4.813     .  0  0 "[    .    1    .]" 1 
       161 2 17 LEU HA  2 19 CYS H   3.000 . 5.000 4.980 4.866 5.069 0.069  6  0 "[    .    1    .]" 1 
       162 2 19 CYS H   2 20 GLY QA  3.000 . 6.000 4.402 4.229 4.541     .  0  0 "[    .    1    .]" 1 
       163 2 18 VAL HA  2 19 CYS H   3.000 . 4.000 3.578 3.566 3.585     .  0  0 "[    .    1    .]" 1 
       164 2 15 LEU HA  2 19 CYS H   3.000 . 3.400 3.203 2.852 3.426 0.026  7  0 "[    .    1    .]" 1 
       165 2 19 CYS H   2 19 CYS HB3 2.200 . 3.700 3.632 3.574 3.763 0.063  6  0 "[    .    1    .]" 1 
       166 2 19 CYS H   2 19 CYS HB2 3.000 . 3.400 2.740 2.310 2.865     .  0  0 "[    .    1    .]" 1 
       167 2 18 VAL HB  2 19 CYS H   2.700 . 2.700 2.200 2.118 2.299     .  0  0 "[    .    1    .]" 1 
       168 2 18 VAL MG1 2 19 CYS H   3.000 . 4.400 2.957 2.660 3.274     .  0  0 "[    .    1    .]" 1 
       169 2 18 VAL MG2 2 19 CYS H   3.000 . 4.400 3.741 3.723 3.759     .  0  0 "[    .    1    .]" 1 
       170 2 19 CYS HB3 2 20 GLY H   2.700 . 5.000 3.488 2.339 4.516     .  0  0 "[    .    1    .]" 1 
       171 2 19 CYS HB2 2 20 GLY H   3.000 . 5.000 2.325 1.969 4.336     .  0  0 "[    .    1    .]" 1 
       172 2 19 CYS H   2 20 GLY H   3.000 . 3.400 2.893 2.627 3.367     .  0  0 "[    .    1    .]" 1 
       173 2 21 GLU HA  2 21 GLU QG  2.700 . 3.700 2.456 2.034 3.310     .  0  0 "[    .    1    .]" 1 
       174 2 20 GLY QA  2 21 GLU H   3.000 . 4.400 2.389 2.191 2.650     .  0  0 "[    .    1    .]" 1 
       175 2 21 GLU H   2 21 GLU QG  3.000 . 4.400 2.692 1.891 3.995     .  0  0 "[    .    1    .]" 1 
       176 2 21 GLU H   2 21 GLU HB3 3.000 . 4.400 3.447 2.727 4.117     .  0  0 "[    .    1    .]" 1 
       177 2 21 GLU H   2 21 GLU HB2 3.000 . 4.400 2.697 2.099 3.956     .  0  0 "[    .    1    .]" 1 
       178 2 21 GLU H   2 22 ARG H   3.000 . 5.000 2.954 2.395 3.782     .  0  0 "[    .    1    .]" 1 
       179 2 20 GLY H   2 21 GLU H   3.000 . 5.000 3.890 2.746 4.348     .  0  0 "[    .    1    .]" 1 
       180 2 22 ARG HA  2 22 ARG HD3 3.000 . 4.400 4.148 3.157 4.430 0.030  9  0 "[    .    1    .]" 1 
       181 2 22 ARG HA  2 22 ARG HD2 3.000 . 4.800 4.415 3.343 4.802 0.002  8  0 "[    .    1    .]" 1 
       182 2 22 ARG HA  2 22 ARG HG3 2.700 . 3.700 2.627 1.936 3.714 0.014 14  0 "[    .    1    .]" 1 
       183 2 22 ARG HA  2 22 ARG HG2 3.000 . 3.400 2.795 2.411 3.416 0.016  3  0 "[    .    1    .]" 1 
       184 2 22 ARG H   2 22 ARG HD3 3.000 . 4.400 3.705 2.022 4.404 0.004  9  0 "[    .    1    .]" 1 
       185 2 22 ARG H   2 22 ARG HD2 3.000 . 4.400 3.772 2.648 4.451 0.051 14  0 "[    .    1    .]" 1 
       186 2 21 GLU QG  2 22 ARG H   3.000 . 4.400 3.558 1.901 3.991     .  0  0 "[    .    1    .]" 1 
       187 2 21 GLU HB3 2 22 ARG H   3.000 . 3.400 2.937 1.880 3.467 0.067  8  0 "[    .    1    .]" 1 
       188 2 21 GLU HB2 2 22 ARG H   3.000 . 3.400 2.416 1.876 3.420 0.020 14  0 "[    .    1    .]" 1 
       189 1  3 VAL H   1  4 GLU H   4.300 . 4.300 2.631 2.455 2.821     .  0  0 "[    .    1    .]" 1 
       190 1  3 VAL HA  1  4 GLU H   2.000 . 2.700 3.561 3.531 3.587 0.887  4 15  [***+*******-***]  1 
       191 1  4 GLU H   1  4 GLU QB  3.000 . 4.400 2.476 2.208 2.743     .  0  0 "[    .    1    .]" 1 
       192 1  5 GLN HA  1  6 CYS HA  3.000 . 5.000 4.668 4.616 4.704     .  0  0 "[    .    1    .]" 1 
       193 1  5 GLN HA  1  5 GLN QG  3.000 . 4.400 2.436 2.058 2.899     .  0  0 "[    .    1    .]" 1 
       194 1  4 GLU QB  1  5 GLN H   3.000 . 6.000 3.337 3.164 3.532     .  0  0 "[    .    1    .]" 1 
       195 1  5 GLN H   1  5 GLN QG  2.700 . 3.700 3.601 2.702 4.040 0.340  1  0 "[    .    1    .]" 1 
       196 1  5 GLN HA  1  6 CYS H   3.000 . 3.400 3.589 3.563 3.615 0.215 12  0 "[    .    1    .]" 1 
       197 1  6 CYS H   1  6 CYS QB  3.000 . 4.400 2.482 2.154 2.638     .  0  0 "[    .    1    .]" 1 
       198 1  5 GLN QG  1  6 CYS H   3.000 . 6.000 3.758 2.619 4.520     .  0  0 "[    .    1    .]" 1 
       199 1  7 CYS HA  1  8 THR HG1 3.000 . 5.000 4.881 4.758 4.963     .  0  0 "[    .    1    .]" 1 
       200 1  8 THR HA  1  8 THR HG1 2.700 . 3.700 2.313 2.072 2.743     .  0  0 "[    .    1    .]" 1 
       201 1  7 CYS HA  1  8 THR H   2.700 . 2.700 3.428 3.341 3.549 0.849 12 15  [*********-*+***]  1 
       202 1  8 THR H   1  8 THR HB  2.700 . 2.700 2.617 2.304 2.869 0.169 10  0 "[    .    1    .]" 1 
       203 1  7 CYS QB  1  8 THR H   2.700 . 3.700 3.011 2.436 3.281     .  0  0 "[    .    1    .]" 1 
       204 1  8 THR H   1  8 THR HG1 2.700 . 3.700 2.146 1.921 2.446     .  0  0 "[    .    1    .]" 1 
    stop_

save_


save_distance_constraint_statistics_2
    _Distance_constraint_stats_list.Sf_category                   distance_constraint_statistics
    _Distance_constraint_stats_list.Constraint_list_ID            2
    _Distance_constraint_stats_list.Constraint_count              44
    _Distance_constraint_stats_list.Viol_count                    177
    _Distance_constraint_stats_list.Viol_total                    3918.267
    _Distance_constraint_stats_list.Viol_max                      15.613
    _Distance_constraint_stats_list.Viol_rms                      2.2093
    _Distance_constraint_stats_list.Viol_average_all_restraints   0.3958
    _Distance_constraint_stats_list.Viol_average_violations_only  1.4758
    _Distance_constraint_stats_list.Cutoff_violation_report       0.500
    _Distance_constraint_stats_list.Details                       .

    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 GLY 222.397 15.613  9 15  [*****-**+******]  
       1  3 VAL   0.000  0.000  .  0 "[    .    1    .]" 
       1  4 GLU   0.000  0.000  .  0 "[    .    1    .]" 
       1  5 GLN   0.000  0.000  .  0 "[    .    1    .]" 
       1  6 CYS   0.000  0.000  .  0 "[    .    1    .]" 
       1  7 CYS   0.000  0.000  .  0 "[    .    1    .]" 
       1  8 THR   0.000  0.000  .  0 "[    .    1    .]" 
       2  1 PHE   0.016  0.016 13  0 "[    .    1    .]" 
       2  2 VAL   0.000  0.000  .  0 "[    .    1    .]" 
       2  3 ASN   0.016  0.016 13  0 "[    .    1    .]" 
       2  4 GLN   0.000  0.000  .  0 "[    .    1    .]" 
       2  5 HIS   0.000  0.000  .  0 "[    .    1    .]" 
       2  6 LEU   0.038  0.037  9  0 "[    .    1    .]" 
       2  7 CYS   3.109  0.790 13  2 "[    .   -1  + .]" 
       2  8 GLY   8.455  0.624  7  5 "[ -  * +  1   **]" 
       2  9 SER   0.000  0.000  .  0 "[    .    1    .]" 
       2 10 ASP   0.406  0.151  6  0 "[    .    1    .]" 
       2 11 LEU   5.407  0.790 13  2 "[    .   -1  + .]" 
       2 12 VAL  11.721  0.624  7  6 "[ -  * +  1  ***]" 
       2 13 GLU   2.377  0.384  6  0 "[    .    1    .]" 
       2 14 ALA  12.403  0.807  7 13 "[  ****+*****-**]" 
       2 15 LEU   7.382  0.752 12  5 "[  * .*   * + -.]" 
       2 16 TYR   5.079  0.522 13  1 "[    .    1  + .]" 
       2 17 LEU   2.377  0.384  6  0 "[    .    1    .]" 
       2 18 VAL  11.997  0.807  7 13 "[  ****+*****-**]" 
       2 19 CYS   6.858  0.752 12  5 "[  * .*   * + -.]" 
       2 20 GLY   0.000  0.000  .  0 "[    .    1    .]" 
       2 21 GLU 222.397 15.613  9 15  [*****-**+******]  
       2 22 ARG   0.000  0.000  .  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 PHE CA 2  3 ASN CA . 4.700 7.200  6.835  6.104  7.216  0.016 13  0 "[    .    1    .]" 2 
        2 2  2 VAL CA 2  4 GLN CA . 4.700 7.200  5.900  5.049  6.327      .  0  0 "[    .    1    .]" 2 
        3 2  3 ASN CA 2  5 HIS CA . 4.700 7.200  6.710  6.429  7.073      .  0  0 "[    .    1    .]" 2 
        4 2  4 GLN CA 2  6 LEU CA . 4.700 7.200  6.420  6.098  6.637      .  0  0 "[    .    1    .]" 2 
        5 2  5 HIS CA 2  7 CYS CA . 4.700 7.200  6.897  6.564  7.039      .  0  0 "[    .    1    .]" 2 
        6 2  6 LEU CA 2  8 GLY CA . 4.700 7.200  6.954  6.831  7.237  0.037  9  0 "[    .    1    .]" 2 
        7 2  7 CYS CA 2  9 SER CA . 4.700 7.200  6.470  5.988  6.638      .  0  0 "[    .    1    .]" 2 
        8 2  8 GLY CA 2 10 ASP CA . 4.700 7.200  5.197  4.979  5.800      .  0  0 "[    .    1    .]" 2 
        9 2  9 SER CA 2 11 LEU CA . 4.700 7.200  5.556  5.353  5.707      .  0  0 "[    .    1    .]" 2 
       10 2 10 ASP CA 2 12 VAL CA . 4.700 7.200  5.405  5.253  5.561      .  0  0 "[    .    1    .]" 2 
       11 2 11 LEU CA 2 13 GLU CA . 4.700 7.200  5.717  5.408  5.925      .  0  0 "[    .    1    .]" 2 
       12 2 12 VAL CA 2 14 ALA CA . 4.700 7.200  5.080  4.980  5.297      .  0  0 "[    .    1    .]" 2 
       13 2 13 GLU CA 2 15 LEU CA . 4.700 7.200  5.727  5.613  5.833      .  0  0 "[    .    1    .]" 2 
       14 2 14 ALA CA 2 16 TYR CA . 4.700 7.200  5.291  5.215  5.422      .  0  0 "[    .    1    .]" 2 
       15 2 15 LEU CA 2 17 LEU CA . 4.700 7.200  5.407  5.191  5.601      .  0  0 "[    .    1    .]" 2 
       16 2 16 TYR CA 2 18 VAL CA . 4.700 7.200  5.514  5.295  5.762      .  0  0 "[    .    1    .]" 2 
       17 2 17 LEU CA 2 19 CYS CA . 4.700 7.200  5.868  5.713  6.049      .  0  0 "[    .    1    .]" 2 
       18 2 18 VAL CA 2 20 GLY CA . 4.700 7.200  5.936  5.538  6.423      .  0  0 "[    .    1    .]" 2 
       19 2 19 CYS CA 2 21 GLU CA . 4.700 7.200  5.744  5.422  6.596      .  0  0 "[    .    1    .]" 2 
       20 2 20 GLY CA 2 22 ARG CA . 4.700 7.200  5.914  5.433  6.851      .  0  0 "[    .    1    .]" 2 
       21 1  1 GLY CA 2 21 GLU CA . 4.700 7.200 22.026 21.339 22.813 15.613  9 15  [*****-**+******]  2 
       22 1  1 GLY CA 1  3 VAL CA . 4.700 7.200  5.663  5.182  6.196      .  0  0 "[    .    1    .]" 2 
       23 1  3 VAL CA 1  5 GLN CA . 4.700 7.200  5.321  5.216  5.510      .  0  0 "[    .    1    .]" 2 
       24 1  4 GLU CA 1  6 CYS CA . 4.700 7.200  6.080  5.971  6.279      .  0  0 "[    .    1    .]" 2 
       25 1  5 GLN CA 1  7 CYS CA . 4.700 7.200  5.406  5.247  5.547      .  0  0 "[    .    1    .]" 2 
       26 1  6 CYS CA 1  8 THR CA . 4.700 7.200  5.573  5.363  5.735      .  0  0 "[    .    1    .]" 2 
       27 2  7 CYS O  2 11 LEU H  . 2.300 2.600  2.465  1.510  2.643  0.790 13  2 "[    .   -1  + .]" 2 
       28 2  7 CYS O  2 11 LEU N  . 2.700 3.300  3.231  2.386  3.398  0.314 13  0 "[    .    1    .]" 2 
       29 2  8 GLY O  2 11 LEU H  . 2.300 2.600  2.312  1.941  2.705  0.359  3  0 "[    .    1    .]" 2 
       30 2  8 GLY O  2 11 LEU N  . 2.700 3.300  2.833  2.597  3.231  0.103  3  0 "[    .    1    .]" 2 
       31 2  8 GLY O  2 12 VAL H  . 2.300 2.600  1.871  1.676  2.275  0.624  7  5 "[ -  * +  1   **]" 2 
       32 2  8 GLY O  2 12 VAL N  . 2.700 3.300  2.807  2.578  3.232  0.122  7  0 "[    .    1    .]" 2 
       33 2 10 ASP O  2 14 ALA H  . 2.300 2.600  2.461  2.149  2.607  0.151  6  0 "[    .    1    .]" 2 
       34 2 10 ASP O  2 14 ALA N  . 2.700 3.300  3.260  2.993  3.348  0.048  5  0 "[    .    1    .]" 2 
       35 2 11 LEU O  2 15 LEU H  . 2.300 2.600  2.331  2.124  2.393  0.176 13  0 "[    .    1    .]" 2 
       36 2 11 LEU O  2 15 LEU N  . 2.700 3.300  3.305  3.102  3.372  0.072 15  0 "[    .    1    .]" 2 
       37 2 12 VAL O  2 16 TYR H  . 2.300 2.600  1.961  1.778  2.090  0.522 13  1 "[    .    1  + .]" 2 
       38 2 12 VAL O  2 16 TYR N  . 2.700 3.300  2.933  2.741  3.051      .  0  0 "[    .    1    .]" 2 
       39 2 13 GLU O  2 17 LEU H  . 2.300 2.600  2.176  1.916  2.493  0.384  6  0 "[    .    1    .]" 2 
       40 2 13 GLU O  2 17 LEU N  . 2.700 3.300  3.053  2.673  3.242  0.027  3  0 "[    .    1    .]" 2 
       41 2 14 ALA O  2 18 VAL H  . 2.300 2.600  1.717  1.493  2.207  0.807  7 13 "[  ****+*****-**]" 2 
       42 2 14 ALA O  2 18 VAL N  . 2.700 3.300  2.485  2.406  2.728  0.294  5  0 "[    .    1    .]" 2 
       43 2 15 LEU O  2 19 CYS H  . 2.300 2.600  1.888  1.548  2.361  0.752 12  5 "[  * .*   * + -.]" 2 
       44 2 15 LEU O  2 19 CYS N  . 2.700 3.300  2.806  2.462  3.232  0.238  6  0 "[    .    1    .]" 2 
    stop_

save_



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