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
450859 2rn7 11017 cing 4-filtered-FRED Wattos check violation distance


data_2rn7


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              360
    _Distance_constraint_stats_list.Viol_count                    162
    _Distance_constraint_stats_list.Viol_total                    108.028
    _Distance_constraint_stats_list.Viol_max                      0.084
    _Distance_constraint_stats_list.Viol_rms                      0.0059
    _Distance_constraint_stats_list.Viol_average_all_restraints   0.0008
    _Distance_constraint_stats_list.Viol_average_violations_only  0.0333
    _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  7 PHE 0.109 0.044  2 0 "[    .    1    .    2]" 
       1  8 SER 0.079 0.027  4 0 "[    .    1    .    2]" 
       1  9 PRO 0.027 0.027  4 0 "[    .    1    .    2]" 
       1 10 GLU 0.000 0.000  . 0 "[    .    1    .    2]" 
       1 11 VAL 0.150 0.044  2 0 "[    .    1    .    2]" 
       1 12 ARG 0.198 0.043  5 0 "[    .    1    .    2]" 
       1 13 GLN 0.000 0.000  . 0 "[    .    1    .    2]" 
       1 14 ARG 0.150 0.084 17 0 "[    .    1    .    2]" 
       1 15 ALA 1.295 0.084 17 0 "[    .    1    .    2]" 
       1 16 VAL 1.122 0.064 14 0 "[    .    1    .    2]" 
       1 17 ARG 0.051 0.051 16 0 "[    .    1    .    2]" 
       1 18 MET 0.262 0.073 12 0 "[    .    1    .    2]" 
       1 19 VAL 0.020 0.020  1 0 "[    .    1    .    2]" 
       1 20 LEU 0.124 0.038 12 0 "[    .    1    .    2]" 
       1 21 GLU 0.000 0.000  . 0 "[    .    1    .    2]" 
       1 22 SER 0.128 0.037 17 0 "[    .    1    .    2]" 
       1 23 GLN 0.080 0.030 15 0 "[    .    1    .    2]" 
       1 24 GLY 0.040 0.032  9 0 "[    .    1    .    2]" 
       1 25 GLU 0.040 0.032  9 0 "[    .    1    .    2]" 
       1 26 TYR 0.148 0.070 13 0 "[    .    1    .    2]" 
       1 27 ASP 0.198 0.080  1 0 "[    .    1    .    2]" 
       1 28 SER 0.029 0.029  2 0 "[    .    1    .    2]" 
       1 29 GLN 0.409 0.076  5 0 "[    .    1    .    2]" 
       1 30 TRP 0.000 0.000  . 0 "[    .    1    .    2]" 
       1 31 ALA 0.198 0.080  1 0 "[    .    1    .    2]" 
       1 32 THR 0.409 0.076  5 0 "[    .    1    .    2]" 
       1 33 ILE 0.454 0.081  6 0 "[    .    1    .    2]" 
       1 34 CYS 0.012 0.012 18 0 "[    .    1    .    2]" 
       1 35 SER 0.087 0.070 13 0 "[    .    1    .    2]" 
       1 36 ILE 0.495 0.073 19 0 "[    .    1    .    2]" 
       1 37 ALA 0.522 0.084 10 0 "[    .    1    .    2]" 
       1 38 PRO 0.843 0.084 10 0 "[    .    1    .    2]" 
       1 39 LYS 0.111 0.050  5 0 "[    .    1    .    2]" 
       1 40 ILE 0.029 0.015 15 0 "[    .    1    .    2]" 
       1 41 GLY 0.000 0.000  . 0 "[    .    1    .    2]" 
       1 42 CYS 0.161 0.042 17 0 "[    .    1    .    2]" 
       1 43 THR 0.014 0.014  5 0 "[    .    1    .    2]" 
       1 44 PRO 0.033 0.020  2 0 "[    .    1    .    2]" 
       1 45 GLU 0.000 0.000  . 0 "[    .    1    .    2]" 
       1 46 THR 0.014 0.014  5 0 "[    .    1    .    2]" 
       1 47 LEU 0.370 0.055 16 0 "[    .    1    .    2]" 
       1 48 ARG 0.266 0.081  6 0 "[    .    1    .    2]" 
       1 49 VAL 0.000 0.000  . 0 "[    .    1    .    2]" 
       1 50 TRP 0.407 0.043  5 0 "[    .    1    .    2]" 
       1 51 VAL 0.236 0.055 16 0 "[    .    1    .    2]" 
       1 52 ARG 0.002 0.002  9 0 "[    .    1    .    2]" 
       1 53 GLN 0.138 0.054  3 0 "[    .    1    .    2]" 
       1 54 HIS 0.478 0.070 11 0 "[    .    1    .    2]" 
       1 55 GLU 0.319 0.052 18 0 "[    .    1    .    2]" 
       1 56 ARG 0.138 0.054  3 0 "[    .    1    .    2]" 
       1 57 ASP 0.307 0.070 11 0 "[    .    1    .    2]" 
       1 58 THR 0.000 0.000  . 0 "[    .    1    .    2]" 
       1 59 GLY 0.101 0.054  8 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 1  7 PHE QB   1 11 VAL MG1  1.800 . 5.000 4.036 2.642 5.044 0.044  2 0 "[    .    1    .    2]" 1 
         2 1  7 PHE QD   1 11 VAL MG1  1.800 . 5.000 3.955 2.429 4.957     .  0 0 "[    .    1    .    2]" 1 
         3 1  7 PHE QD   1  8 SER H    1.800 . 5.000 4.059 3.370 4.837     .  0 0 "[    .    1    .    2]" 1 
         4 1  7 PHE QE   1 50 TRP HZ2  1.800 . 5.000 3.714 2.691 5.007 0.007 15 0 "[    .    1    .    2]" 1 
         5 1  8 SER HA   1  9 PRO QD   1.800 . 3.800 1.944 1.773 2.068 0.027  4 0 "[    .    1    .    2]" 1 
         6 1  8 SER QB   1 10 GLU H    1.800 . 5.000 3.092 2.581 3.755     .  0 0 "[    .    1    .    2]" 1 
         7 1  8 SER QB   1 11 VAL MG2  1.800 . 5.000 2.156 1.785 3.257 0.015 17 0 "[    .    1    .    2]" 1 
         8 1  8 SER QB   1  9 PRO QD   1.800 . 5.000 2.722 2.076 3.380     .  0 0 "[    .    1    .    2]" 1 
         9 1  8 SER H    1 11 VAL HB   1.800 . 5.000 3.686 2.932 4.612     .  0 0 "[    .    1    .    2]" 1 
        10 1  8 SER H    1 11 VAL MG2  1.800 . 5.000 3.188 2.167 4.272     .  0 0 "[    .    1    .    2]" 1 
        11 1  9 PRO HA   1 12 ARG QB   1.800 . 5.000 2.941 2.359 3.986     .  0 0 "[    .    1    .    2]" 1 
        12 1  9 PRO HA   1 12 ARG H    1.800 . 5.000 3.558 3.193 4.050     .  0 0 "[    .    1    .    2]" 1 
        13 1  9 PRO QD   1 10 GLU H    1.800 . 5.000 2.895 2.434 3.178     .  0 0 "[    .    1    .    2]" 1 
        14 1 10 GLU HA   1 11 VAL H    1.800 . 3.800 3.516 3.373 3.569     .  0 0 "[    .    1    .    2]" 1 
        15 1 10 GLU HA   1 13 GLN QB   1.800 . 5.000 2.846 2.284 3.526     .  0 0 "[    .    1    .    2]" 1 
        16 1 10 GLU HA   1 13 GLN H    1.800 . 5.000 3.549 3.065 4.210     .  0 0 "[    .    1    .    2]" 1 
        17 1 10 GLU QB   1 11 VAL MG2  1.800 . 5.000 3.233 2.768 4.615     .  0 0 "[    .    1    .    2]" 1 
        18 1 10 GLU H    1 11 VAL H    1.800 . 3.500 2.687 2.383 2.976     .  0 0 "[    .    1    .    2]" 1 
        19 1 11 VAL HA   1 12 ARG H    1.800 . 3.800 3.535 3.494 3.571     .  0 0 "[    .    1    .    2]" 1 
        20 1 11 VAL HA   1 14 ARG QB   1.800 . 5.000 2.660 2.232 3.275     .  0 0 "[    .    1    .    2]" 1 
        21 1 11 VAL HA   1 14 ARG H    1.800 . 5.000 3.530 3.284 3.822     .  0 0 "[    .    1    .    2]" 1 
        22 1 11 VAL HA   1 15 ALA H    1.800 . 5.000 4.017 3.783 4.259     .  0 0 "[    .    1    .    2]" 1 
        23 1 11 VAL MG1  1 12 ARG H    1.800 . 5.000 3.453 3.249 3.590     .  0 0 "[    .    1    .    2]" 1 
        24 1 11 VAL MG1  1 15 ALA H    1.800 . 5.000 3.999 3.611 4.317     .  0 0 "[    .    1    .    2]" 1 
        25 1 11 VAL MG2  1 12 ARG H    1.800 . 5.000 3.776 3.707 3.902     .  0 0 "[    .    1    .    2]" 1 
        26 1 11 VAL H    1 11 VAL MG1  1.800 . 5.000 3.772 3.758 3.780     .  0 0 "[    .    1    .    2]" 1 
        27 1 11 VAL H    1 11 VAL MG2  1.800 . 5.000 2.060 1.936 2.198     .  0 0 "[    .    1    .    2]" 1 
        28 1 11 VAL H    1 12 ARG H    1.800 . 3.500 2.640 2.508 2.796     .  0 0 "[    .    1    .    2]" 1 
        29 1 11 VAL H    1 13 GLN H    1.800 . 5.000 4.163 3.913 4.505     .  0 0 "[    .    1    .    2]" 1 
        30 1 12 ARG HA   1 13 GLN H    1.800 . 3.800 3.542 3.491 3.575     .  0 0 "[    .    1    .    2]" 1 
        31 1 12 ARG HA   1 15 ALA MB   1.800 . 5.000 2.748 2.381 3.132     .  0 0 "[    .    1    .    2]" 1 
        32 1 12 ARG HA   1 15 ALA H    1.800 . 5.000 3.572 3.274 3.855     .  0 0 "[    .    1    .    2]" 1 
        33 1 12 ARG HD3  1 50 TRP HE1  1.800 . 5.000 4.060 2.732 5.043 0.043  5 0 "[    .    1    .    2]" 1 
        34 1 12 ARG HD2  1 50 TRP HE1  1.800 . 5.000 4.049 2.913 5.027 0.027 19 0 "[    .    1    .    2]" 1 
        35 1 12 ARG QG   1 50 TRP HD1  1.800 . 5.000 3.908 2.306 4.940     .  0 0 "[    .    1    .    2]" 1 
        36 1 12 ARG H    1 13 GLN QB   1.800 . 5.000 4.573 4.254 4.847     .  0 0 "[    .    1    .    2]" 1 
        37 1 13 GLN HA   1 14 ARG H    1.800 . 3.800 3.541 3.497 3.580     .  0 0 "[    .    1    .    2]" 1 
        38 1 13 GLN HA   1 16 VAL HB   1.800 . 5.000 3.150 2.604 3.708     .  0 0 "[    .    1    .    2]" 1 
        39 1 13 GLN HA   1 16 VAL MG2  1.800 . 5.000 3.303 2.695 4.099     .  0 0 "[    .    1    .    2]" 1 
        40 1 13 GLN HA   1 16 VAL H    1.800 . 5.000 3.643 3.271 4.123     .  0 0 "[    .    1    .    2]" 1 
        41 1 13 GLN HA   1 17 ARG H    1.800 . 5.000 4.032 3.624 4.428     .  0 0 "[    .    1    .    2]" 1 
        42 1 13 GLN QG   1 14 ARG H    1.800 . 5.000 3.872 3.131 4.278     .  0 0 "[    .    1    .    2]" 1 
        43 1 13 GLN H    1 15 ALA H    1.800 . 5.000 4.116 3.803 4.317     .  0 0 "[    .    1    .    2]" 1 
        44 1 14 ARG HA   1 15 ALA H    1.800 . 3.800 3.530 3.486 3.550     .  0 0 "[    .    1    .    2]" 1 
        45 1 14 ARG HA   1 17 ARG QB   1.800 . 5.000 2.629 2.103 3.182     .  0 0 "[    .    1    .    2]" 1 
        46 1 14 ARG HA   1 17 ARG QD   1.800 . 5.000 3.860 2.871 5.051 0.051 16 0 "[    .    1    .    2]" 1 
        47 1 14 ARG HA   1 17 ARG H    1.800 . 5.000 3.624 3.042 4.142     .  0 0 "[    .    1    .    2]" 1 
        48 1 14 ARG HA   1 18 MET H    1.800 . 5.000 3.961 3.544 4.242     .  0 0 "[    .    1    .    2]" 1 
        49 1 14 ARG QD   1 15 ALA H    1.800 . 5.000 4.623 3.463 5.084 0.084 17 0 "[    .    1    .    2]" 1 
        50 1 14 ARG H    1 15 ALA H    1.800 . 3.500 2.697 2.453 2.819     .  0 0 "[    .    1    .    2]" 1 
        51 1 15 ALA HA   1 16 VAL H    1.800 . 3.500 3.554 3.535 3.564 0.064 14 0 "[    .    1    .    2]" 1 
        52 1 15 ALA HA   1 18 MET HB3  1.800 . 5.000 3.610 2.368 5.036 0.036 19 0 "[    .    1    .    2]" 1 
        53 1 15 ALA HA   1 18 MET HB2  1.800 . 5.000 3.477 2.331 4.278     .  0 0 "[    .    1    .    2]" 1 
        54 1 15 ALA HA   1 18 MET ME   1.800 . 5.000 3.661 1.984 5.073 0.073 12 0 "[    .    1    .    2]" 1 
        55 1 15 ALA HA   1 18 MET H    1.800 . 5.000 3.645 3.317 3.877     .  0 0 "[    .    1    .    2]" 1 
        56 1 15 ALA HA   1 19 VAL H    1.800 . 5.000 4.250 3.993 4.478     .  0 0 "[    .    1    .    2]" 1 
        57 1 15 ALA HA   1 36 ILE MG   1.800 . 5.000 3.550 2.856 4.175     .  0 0 "[    .    1    .    2]" 1 
        58 1 15 ALA MB   1 18 MET H    1.800 . 5.000 4.675 4.467 4.859     .  0 0 "[    .    1    .    2]" 1 
        59 1 15 ALA MB   1 36 ILE MG   1.800 . 5.000 3.600 3.005 4.020     .  0 0 "[    .    1    .    2]" 1 
        60 1 15 ALA MB   1 40 ILE MD   1.800 . 5.000 2.300 1.790 3.169 0.010  2 0 "[    .    1    .    2]" 1 
        61 1 15 ALA MB   1 40 ILE MG   1.800 . 5.000 3.369 2.230 4.149     .  0 0 "[    .    1    .    2]" 1 
        62 1 15 ALA MB   1 47 LEU MD1  1.800 . 5.000 2.346 1.881 3.844     .  0 0 "[    .    1    .    2]" 1 
        63 1 15 ALA MB   1 50 TRP HE3  1.800 . 5.000 2.647 2.056 3.599     .  0 0 "[    .    1    .    2]" 1 
        64 1 15 ALA MB   1 50 TRP HZ3  1.800 . 5.000 2.936 2.349 4.017     .  0 0 "[    .    1    .    2]" 1 
        65 1 15 ALA H    1 16 VAL H    1.800 . 3.500 2.821 2.696 2.943     .  0 0 "[    .    1    .    2]" 1 
        66 1 15 ALA H    1 40 ILE MD   1.800 . 5.000 4.069 3.262 4.927     .  0 0 "[    .    1    .    2]" 1 
        67 1 16 VAL HA   1 17 ARG H    1.800 . 3.800 3.540 3.508 3.571     .  0 0 "[    .    1    .    2]" 1 
        68 1 16 VAL HA   1 19 VAL HB   1.800 . 5.000 2.784 2.318 3.236     .  0 0 "[    .    1    .    2]" 1 
        69 1 16 VAL HA   1 19 VAL H    1.800 . 5.000 3.454 3.186 3.880     .  0 0 "[    .    1    .    2]" 1 
        70 1 16 VAL HA   1 47 LEU MD1  1.800 . 5.000 3.775 3.163 5.026 0.026 16 0 "[    .    1    .    2]" 1 
        71 1 16 VAL MG1  1 17 ARG HA   1.800 . 5.000 3.505 3.263 3.785     .  0 0 "[    .    1    .    2]" 1 
        72 1 16 VAL MG1  1 17 ARG H    1.800 . 5.000 3.470 3.282 3.677     .  0 0 "[    .    1    .    2]" 1 
        73 1 16 VAL MG1  1 20 LEU MD1  1.800 . 5.000 2.542 2.217 3.203     .  0 0 "[    .    1    .    2]" 1 
        74 1 16 VAL MG1  1 20 LEU HG   1.800 . 5.000 2.681 2.248 3.291     .  0 0 "[    .    1    .    2]" 1 
        75 1 16 VAL MG1  1 51 VAL HA   1.800 . 5.000 2.661 1.995 3.639     .  0 0 "[    .    1    .    2]" 1 
        76 1 16 VAL MG1  1 54 HIS HB3  1.800 . 5.000 2.786 1.929 4.076     .  0 0 "[    .    1    .    2]" 1 
        77 1 16 VAL MG1  1 54 HIS HB2  1.800 . 5.000 2.751 1.876 3.334     .  0 0 "[    .    1    .    2]" 1 
        78 1 16 VAL MG1  1 54 HIS H    1.800 . 5.000 4.378 3.700 4.957     .  0 0 "[    .    1    .    2]" 1 
        79 1 16 VAL MG2  1 17 ARG H    1.800 . 5.000 3.784 3.685 3.877     .  0 0 "[    .    1    .    2]" 1 
        80 1 16 VAL MG2  1 50 TRP QB   1.800 . 5.000 2.297 1.779 2.900 0.021  2 0 "[    .    1    .    2]" 1 
        81 1 16 VAL MG2  1 51 VAL HA   1.800 . 5.000 2.867 1.851 3.749     .  0 0 "[    .    1    .    2]" 1 
        82 1 16 VAL MG2  1 54 HIS QB   1.800 . 5.000 2.722 1.799 4.190 0.001 11 0 "[    .    1    .    2]" 1 
        83 1 16 VAL MG2  1 54 HIS H    1.800 . 5.000 4.108 3.296 4.999     .  0 0 "[    .    1    .    2]" 1 
        84 1 16 VAL H    1 17 ARG H    1.800 . 3.500 2.716 2.594 2.851     .  0 0 "[    .    1    .    2]" 1 
        85 1 17 ARG HA   1 18 MET H    1.800 . 3.800 3.543 3.497 3.570     .  0 0 "[    .    1    .    2]" 1 
        86 1 17 ARG HA   1 20 LEU QB   1.800 . 5.000 2.873 2.397 3.203     .  0 0 "[    .    1    .    2]" 1 
        87 1 17 ARG HA   1 20 LEU MD1  1.800 . 5.000 2.697 2.142 3.448     .  0 0 "[    .    1    .    2]" 1 
        88 1 17 ARG HA   1 20 LEU H    1.800 . 5.000 3.460 3.183 3.740     .  0 0 "[    .    1    .    2]" 1 
        89 1 17 ARG QG   1 18 MET H    1.800 . 5.000 3.667 3.176 4.192     .  0 0 "[    .    1    .    2]" 1 
        90 1 17 ARG H    1 20 LEU MD1  1.800 . 5.000 4.592 4.194 4.848     .  0 0 "[    .    1    .    2]" 1 
        91 1 18 MET HA   1 19 VAL H    1.800 . 3.800 3.527 3.492 3.549     .  0 0 "[    .    1    .    2]" 1 
        92 1 18 MET HA   1 21 GLU QB   1.800 . 5.000 2.618 2.177 3.252     .  0 0 "[    .    1    .    2]" 1 
        93 1 18 MET HA   1 21 GLU H    1.800 . 5.000 3.452 2.844 4.020     .  0 0 "[    .    1    .    2]" 1 
        94 1 18 MET QB   1 36 ILE MD   1.800 . 4.000 2.844 2.018 3.663     .  0 0 "[    .    1    .    2]" 1 
        95 1 18 MET QB   1 36 ILE MG   1.800 . 5.000 2.862 2.129 3.968     .  0 0 "[    .    1    .    2]" 1 
        96 1 18 MET ME   1 36 ILE MD   1.800 . 5.000 3.670 2.165 5.008 0.008 17 0 "[    .    1    .    2]" 1 
        97 1 18 MET ME   1 36 ILE MG   1.800 . 5.000 3.002 1.759 4.441 0.041 14 0 "[    .    1    .    2]" 1 
        98 1 18 MET ME   1 39 LYS QD   1.800 . 5.000 4.024 2.446 5.037 0.037 19 0 "[    .    1    .    2]" 1 
        99 1 18 MET ME   1 39 LYS QG   1.800 . 5.000 4.115 2.506 4.996     .  0 0 "[    .    1    .    2]" 1 
       100 1 18 MET ME   1 40 ILE MD   1.800 . 5.000 3.281 2.170 5.005 0.005  3 0 "[    .    1    .    2]" 1 
       101 1 18 MET H    1 19 VAL H    1.800 . 3.500 2.658 2.496 2.788     .  0 0 "[    .    1    .    2]" 1 
       102 1 19 VAL HA   1 20 LEU H    1.800 . 3.800 3.553 3.522 3.571     .  0 0 "[    .    1    .    2]" 1 
       103 1 19 VAL HA   1 22 SER H    1.800 . 5.000 3.683 3.441 3.925     .  0 0 "[    .    1    .    2]" 1 
       104 1 19 VAL HA   1 32 THR MG   1.800 . 5.000 2.708 1.849 4.218     .  0 0 "[    .    1    .    2]" 1 
       105 1 19 VAL HA   1 36 ILE MD   1.800 . 5.000 2.556 1.898 4.092     .  0 0 "[    .    1    .    2]" 1 
       106 1 19 VAL HA   1 36 ILE QG   1.800 . 5.000 3.521 1.842 4.315     .  0 0 "[    .    1    .    2]" 1 
       107 1 19 VAL HB   1 20 LEU HA   1.800 . 5.000 4.285 4.073 4.379     .  0 0 "[    .    1    .    2]" 1 
       108 1 19 VAL HB   1 20 LEU H    1.800 . 3.500 2.517 2.380 2.674     .  0 0 "[    .    1    .    2]" 1 
       109 1 19 VAL HB   1 51 VAL MG2  1.800 . 5.000 3.227 2.589 4.392     .  0 0 "[    .    1    .    2]" 1 
       110 1 19 VAL MG1  1 20 LEU HA   1.800 . 5.000 3.317 3.146 3.435     .  0 0 "[    .    1    .    2]" 1 
       111 1 19 VAL MG1  1 20 LEU H    1.800 . 5.000 3.302 3.128 3.432     .  0 0 "[    .    1    .    2]" 1 
       112 1 19 VAL MG1  1 23 GLN QB   1.800 . 5.000 3.015 2.752 4.022     .  0 0 "[    .    1    .    2]" 1 
       113 1 19 VAL MG1  1 23 GLN QE   1.800 . 5.000 3.622 1.780 4.986 0.020  1 0 "[    .    1    .    2]" 1 
       114 1 19 VAL MG1  1 29 GLN QE   1.800 . 5.000 3.800 2.232 4.924     .  0 0 "[    .    1    .    2]" 1 
       115 1 19 VAL MG1  1 29 GLN QG   1.800 . 5.000 3.198 2.172 4.533     .  0 0 "[    .    1    .    2]" 1 
       116 1 19 VAL MG1  1 32 THR HB   1.800 . 5.000 3.036 2.261 3.825     .  0 0 "[    .    1    .    2]" 1 
       117 1 19 VAL MG1  1 32 THR MG   1.800 . 5.000 2.610 2.101 4.144     .  0 0 "[    .    1    .    2]" 1 
       118 1 19 VAL MG1  1 33 ILE QG   1.800 . 5.000 2.822 2.209 3.516     .  0 0 "[    .    1    .    2]" 1 
       119 1 19 VAL MG1  1 51 VAL MG2  1.800 . 5.000 2.404 1.831 3.200     .  0 0 "[    .    1    .    2]" 1 
       120 1 19 VAL MG2  1 20 LEU H    1.800 . 5.000 3.821 3.678 3.906     .  0 0 "[    .    1    .    2]" 1 
       121 1 19 VAL MG2  1 33 ILE HA   1.800 . 4.000 3.352 2.941 3.877     .  0 0 "[    .    1    .    2]" 1 
       122 1 19 VAL MG2  1 33 ILE QG   1.800 . 5.000 3.348 2.759 4.434     .  0 0 "[    .    1    .    2]" 1 
       123 1 19 VAL MG2  1 36 ILE HB   1.800 . 5.000 3.089 2.450 3.928     .  0 0 "[    .    1    .    2]" 1 
       124 1 19 VAL MG2  1 47 LEU MD2  1.800 . 5.000 2.733 1.933 4.909     .  0 0 "[    .    1    .    2]" 1 
       125 1 19 VAL MG2  1 47 LEU HG   1.800 . 5.000 2.945 2.387 3.965     .  0 0 "[    .    1    .    2]" 1 
       126 1 19 VAL H    1 20 LEU H    1.800 . 3.500 2.726 2.617 2.797     .  0 0 "[    .    1    .    2]" 1 
       127 1 19 VAL H    1 36 ILE MD   1.800 . 5.000 3.689 3.042 4.982     .  0 0 "[    .    1    .    2]" 1 
       128 1 20 LEU HA   1 20 LEU MD2  1.800 . 5.000 2.002 1.932 2.059     .  0 0 "[    .    1    .    2]" 1 
       129 1 20 LEU HA   1 21 GLU H    1.800 . 3.800 3.540 3.513 3.567     .  0 0 "[    .    1    .    2]" 1 
       130 1 20 LEU HA   1 23 GLN HE21 1.800 . 5.000 3.491 2.267 5.029 0.029  5 0 "[    .    1    .    2]" 1 
       131 1 20 LEU HA   1 23 GLN QG   1.800 . 5.000 4.025 2.777 4.517     .  0 0 "[    .    1    .    2]" 1 
       132 1 20 LEU HA   1 23 GLN H    1.800 . 5.000 3.296 3.028 3.465     .  0 0 "[    .    1    .    2]" 1 
       133 1 20 LEU HA   1 24 GLY H    1.800 . 5.000 4.404 4.188 4.520     .  0 0 "[    .    1    .    2]" 1 
       134 1 20 LEU QB   1 21 GLU QB   1.800 . 5.000 4.047 3.718 4.471     .  0 0 "[    .    1    .    2]" 1 
       135 1 20 LEU MD2  1 23 GLN QE   1.800 . 5.000 2.900 2.121 5.030 0.030 15 0 "[    .    1    .    2]" 1 
       136 1 20 LEU MD2  1 23 GLN QG   1.800 . 5.000 4.150 3.323 4.747     .  0 0 "[    .    1    .    2]" 1 
       137 1 20 LEU MD2  1 29 GLN QE   1.800 . 5.000 4.264 3.363 5.038 0.038 12 0 "[    .    1    .    2]" 1 
       138 1 20 LEU H    1 20 LEU MD2  1.800 . 5.000 3.231 3.029 3.376     .  0 0 "[    .    1    .    2]" 1 
       139 1 20 LEU H    1 21 GLU H    1.800 . 3.500 2.683 2.557 2.823     .  0 0 "[    .    1    .    2]" 1 
       140 1 21 GLU HA   1 22 SER H    1.800 . 3.800 3.533 3.412 3.567     .  0 0 "[    .    1    .    2]" 1 
       141 1 21 GLU H    1 22 SER H    1.800 . 3.500 2.733 2.544 2.890     .  0 0 "[    .    1    .    2]" 1 
       142 1 21 GLU H    1 23 GLN H    1.800 . 5.000 3.865 3.705 4.066     .  0 0 "[    .    1    .    2]" 1 
       143 1 22 SER HA   1 23 GLN H    1.800 . 3.800 3.455 3.376 3.535     .  0 0 "[    .    1    .    2]" 1 
       144 1 22 SER HB3  1 32 THR MG   1.800 . 5.000 2.600 1.763 3.699 0.037 17 0 "[    .    1    .    2]" 1 
       145 1 22 SER HB2  1 32 THR MG   1.800 . 5.000 2.132 1.764 3.350 0.036 10 0 "[    .    1    .    2]" 1 
       146 1 22 SER QB   1 26 TYR QE   1.800 . 5.000 2.936 2.010 4.768     .  0 0 "[    .    1    .    2]" 1 
       147 1 22 SER QB   1 26 TYR H    1.800 . 5.000 4.294 3.952 4.804     .  0 0 "[    .    1    .    2]" 1 
       148 1 22 SER QB   1 32 THR HB   1.800 . 5.000 4.188 2.474 4.853     .  0 0 "[    .    1    .    2]" 1 
       149 1 22 SER QB   1 36 ILE MD   1.800 . 5.000 2.647 2.025 3.534     .  0 0 "[    .    1    .    2]" 1 
       150 1 22 SER H    1 24 GLY H    1.800 . 5.000 4.034 3.701 4.305     .  0 0 "[    .    1    .    2]" 1 
       151 1 22 SER H    1 32 THR MG   1.800 . 5.000 3.772 3.489 4.277     .  0 0 "[    .    1    .    2]" 1 
       152 1 22 SER H    1 36 ILE MD   1.800 . 5.000 4.091 3.472 4.927     .  0 0 "[    .    1    .    2]" 1 
       153 1 23 GLN HA   1 24 GLY H    1.800 . 3.800 3.477 3.407 3.533     .  0 0 "[    .    1    .    2]" 1 
       154 1 23 GLN HA   1 26 TYR H    1.800 . 5.000 3.212 2.709 3.553     .  0 0 "[    .    1    .    2]" 1 
       155 1 23 GLN QB   1 32 THR MG   1.800 . 5.000 3.075 2.381 3.788     .  0 0 "[    .    1    .    2]" 1 
       156 1 23 GLN QG   1 24 GLY H    1.800 . 5.000 4.004 3.492 4.504     .  0 0 "[    .    1    .    2]" 1 
       157 1 23 GLN H    1 32 THR MG   1.800 . 5.000 3.074 2.598 3.602     .  0 0 "[    .    1    .    2]" 1 
       158 1 24 GLY HA3  1 25 GLU H    1.800 . 3.500 3.122 2.837 3.532 0.032  9 0 "[    .    1    .    2]" 1 
       159 1 24 GLY HA2  1 25 GLU H    1.800 . 3.500 3.356 2.683 3.509 0.009  1 0 "[    .    1    .    2]" 1 
       160 1 24 GLY QA   1 26 TYR H    1.800 . 5.000 4.415 3.886 4.825     .  0 0 "[    .    1    .    2]" 1 
       161 1 24 GLY H    1 25 GLU H    1.800 . 3.500 2.630 2.344 3.409     .  0 0 "[    .    1    .    2]" 1 
       162 1 25 GLU QB   1 26 TYR QD   1.800 . 5.000 3.059 2.335 3.897     .  0 0 "[    .    1    .    2]" 1 
       163 1 25 GLU QB   1 26 TYR QE   1.800 . 5.000 3.875 3.260 4.822     .  0 0 "[    .    1    .    2]" 1 
       164 1 25 GLU H    1 26 TYR H    1.800 . 3.500 2.229 1.856 2.617     .  0 0 "[    .    1    .    2]" 1 
       165 1 26 TYR HB3  1 28 SER H    1.800 . 5.000 2.733 2.117 3.518     .  0 0 "[    .    1    .    2]" 1 
       166 1 26 TYR HB2  1 28 SER H    1.800 . 5.000 3.898 2.574 4.691     .  0 0 "[    .    1    .    2]" 1 
       167 1 26 TYR QB   1 32 THR H    1.800 . 5.000 3.877 3.053 4.577     .  0 0 "[    .    1    .    2]" 1 
       168 1 26 TYR QD   1 28 SER H    1.800 . 5.000 4.266 3.560 5.029 0.029  2 0 "[    .    1    .    2]" 1 
       169 1 26 TYR QD   1 31 ALA MB   1.800 . 5.000 3.102 2.014 4.559     .  0 0 "[    .    1    .    2]" 1 
       170 1 26 TYR QD   1 32 THR MG   1.800 . 5.000 3.024 2.199 4.050     .  0 0 "[    .    1    .    2]" 1 
       171 1 26 TYR QE   1 32 THR MG   1.800 . 5.000 3.777 2.823 5.030 0.030  1 0 "[    .    1    .    2]" 1 
       172 1 26 TYR QE   1 35 SER QB   1.800 . 5.000 4.127 2.619 5.070 0.070 13 0 "[    .    1    .    2]" 1 
       173 1 27 ASP H    1 31 ALA MB   1.800 . 5.000 4.510 3.454 5.080 0.080  1 0 "[    .    1    .    2]" 1 
       174 1 28 SER QB   1 30 TRP H    1.800 . 5.000 3.301 2.552 4.139     .  0 0 "[    .    1    .    2]" 1 
       175 1 28 SER H    1 31 ALA MB   1.800 . 5.000 3.455 2.459 4.251     .  0 0 "[    .    1    .    2]" 1 
       176 1 29 GLN HA   1 32 THR HB   1.800 . 5.000 3.296 2.256 5.040 0.040  4 0 "[    .    1    .    2]" 1 
       177 1 29 GLN HA   1 32 THR H    1.800 . 5.000 3.371 3.004 3.756     .  0 0 "[    .    1    .    2]" 1 
       178 1 29 GLN QB   1 32 THR H    1.800 . 5.000 4.913 4.585 5.076 0.076  5 0 "[    .    1    .    2]" 1 
       179 1 29 GLN HE21 1 51 VAL MG1  1.800 . 5.000 3.477 1.803 5.027 0.027  7 0 "[    .    1    .    2]" 1 
       180 1 29 GLN HE22 1 51 VAL MG1  1.800 . 5.000 3.074 1.796 4.432 0.004  8 0 "[    .    1    .    2]" 1 
       181 1 29 GLN HG3  1 33 ILE MD   1.800 . 5.000 3.709 2.406 5.052 0.052 16 0 "[    .    1    .    2]" 1 
       182 1 29 GLN HG2  1 33 ILE MD   1.800 . 5.000 2.904 2.085 4.146     .  0 0 "[    .    1    .    2]" 1 
       183 1 29 GLN QG   1 51 VAL MG1  1.800 . 5.000 4.087 3.075 4.769     .  0 0 "[    .    1    .    2]" 1 
       184 1 30 TRP HA   1 33 ILE HB   1.800 . 5.000 2.793 2.248 3.689     .  0 0 "[    .    1    .    2]" 1 
       185 1 30 TRP HA   1 33 ILE MD   1.800 . 5.000 2.831 1.993 4.266     .  0 0 "[    .    1    .    2]" 1 
       186 1 31 ALA HA   1 34 CYS QB   1.800 . 5.000 3.310 2.300 4.563     .  0 0 "[    .    1    .    2]" 1 
       187 1 31 ALA HA   1 34 CYS H    1.800 . 5.000 3.709 3.361 4.137     .  0 0 "[    .    1    .    2]" 1 
       188 1 31 ALA H    1 32 THR H    1.800 . 3.500 2.590 2.418 2.817     .  0 0 "[    .    1    .    2]" 1 
       189 1 32 THR HA   1 35 SER QB   1.800 . 5.000 3.150 2.079 4.446     .  0 0 "[    .    1    .    2]" 1 
       190 1 32 THR HA   1 35 SER H    1.800 . 5.000 3.660 3.180 4.082     .  0 0 "[    .    1    .    2]" 1 
       191 1 32 THR MG   1 36 ILE MD   1.800 . 5.000 2.613 1.809 3.590     .  0 0 "[    .    1    .    2]" 1 
       192 1 32 THR H    1 33 ILE H    1.800 . 3.500 2.625 2.304 2.900     .  0 0 "[    .    1    .    2]" 1 
       193 1 33 ILE HA   1 33 ILE MD   1.800 . 5.000 3.634 1.979 3.844     .  0 0 "[    .    1    .    2]" 1 
       194 1 33 ILE HA   1 36 ILE HB   1.800 . 5.000 3.096 2.646 3.566     .  0 0 "[    .    1    .    2]" 1 
       195 1 33 ILE HA   1 36 ILE H    1.800 . 5.000 3.507 3.154 3.753     .  0 0 "[    .    1    .    2]" 1 
       196 1 33 ILE HA   1 37 ALA H    1.800 . 5.000 3.934 3.356 4.600     .  0 0 "[    .    1    .    2]" 1 
       197 1 33 ILE HA   1 47 LEU MD2  1.800 . 5.000 2.828 1.781 4.586 0.019  4 0 "[    .    1    .    2]" 1 
       198 1 33 ILE MD   1 47 LEU MD2  1.800 . 5.000 4.015 2.412 5.039 0.039 10 0 "[    .    1    .    2]" 1 
       199 1 33 ILE MD   1 48 ARG HA   1.800 . 5.000 2.826 2.152 3.379     .  0 0 "[    .    1    .    2]" 1 
       200 1 33 ILE MD   1 48 ARG HB3  1.800 . 5.000 4.061 3.517 4.810     .  0 0 "[    .    1    .    2]" 1 
       201 1 33 ILE MD   1 48 ARG HB2  1.800 . 5.000 3.176 2.037 4.841     .  0 0 "[    .    1    .    2]" 1 
       202 1 33 ILE MD   1 48 ARG QG   1.800 . 5.000 2.931 1.719 4.734 0.081  6 0 "[    .    1    .    2]" 1 
       203 1 33 ILE MD   1 48 ARG H    1.800 . 5.000 3.698 3.087 4.232     .  0 0 "[    .    1    .    2]" 1 
       204 1 33 ILE QG   1 47 LEU HG   1.800 . 5.000 3.472 2.769 4.840     .  0 0 "[    .    1    .    2]" 1 
       205 1 33 ILE QG   1 48 ARG H    1.800 . 5.000 4.829 4.327 5.045 0.045 18 0 "[    .    1    .    2]" 1 
       206 1 33 ILE MG   1 34 CYS H    1.800 . 5.000 3.300 3.138 3.547     .  0 0 "[    .    1    .    2]" 1 
       207 1 33 ILE MG   1 37 ALA MB   1.800 . 5.000 3.004 2.390 3.823     .  0 0 "[    .    1    .    2]" 1 
       208 1 33 ILE MG   1 44 PRO HA   1.800 . 5.000 2.463 2.135 3.039     .  0 0 "[    .    1    .    2]" 1 
       209 1 33 ILE MG   1 44 PRO QB   1.800 . 5.000 2.285 1.872 3.042     .  0 0 "[    .    1    .    2]" 1 
       210 1 33 ILE MG   1 47 LEU HG   1.800 . 5.000 2.839 2.319 3.288     .  0 0 "[    .    1    .    2]" 1 
       211 1 33 ILE MG   1 48 ARG QB   1.800 . 5.000 3.381 2.480 4.866     .  0 0 "[    .    1    .    2]" 1 
       212 1 33 ILE MG   1 48 ARG H    1.800 . 5.000 3.282 2.811 3.961     .  0 0 "[    .    1    .    2]" 1 
       213 1 33 ILE H    1 33 ILE MD   1.800 . 5.000 3.520 3.105 3.646     .  0 0 "[    .    1    .    2]" 1 
       214 1 34 CYS HA   1 37 ALA MB   1.800 . 5.000 3.158 2.541 3.443     .  0 0 "[    .    1    .    2]" 1 
       215 1 34 CYS HA   1 44 PRO QB   1.800 . 5.000 3.102 1.806 4.052     .  0 0 "[    .    1    .    2]" 1 
       216 1 34 CYS HA   1 44 PRO QG   1.800 . 5.000 3.248 2.224 4.318     .  0 0 "[    .    1    .    2]" 1 
       217 1 34 CYS H    1 44 PRO QB   1.800 . 5.000 4.491 3.734 5.012 0.012 18 0 "[    .    1    .    2]" 1 
       218 1 35 SER HA   1 36 ILE H    1.800 . 3.800 3.479 3.377 3.538     .  0 0 "[    .    1    .    2]" 1 
       219 1 35 SER H    1 36 ILE HB   1.800 . 5.000 4.456 4.260 4.753     .  0 0 "[    .    1    .    2]" 1 
       220 1 35 SER H    1 36 ILE H    1.800 . 3.500 2.238 2.141 2.461     .  0 0 "[    .    1    .    2]" 1 
       221 1 36 ILE HA   1 36 ILE MD   1.800 . 5.000 3.201 1.942 3.837     .  0 0 "[    .    1    .    2]" 1 
       222 1 36 ILE HA   1 37 ALA H    1.800 . 3.800 3.494 3.402 3.553     .  0 0 "[    .    1    .    2]" 1 
       223 1 36 ILE HA   1 38 PRO QD   1.800 . 5.000 3.681 3.241 3.873     .  0 0 "[    .    1    .    2]" 1 
       224 1 36 ILE HA   1 39 LYS QB   1.800 . 5.000 2.502 1.914 3.028     .  0 0 "[    .    1    .    2]" 1 
       225 1 36 ILE HA   1 39 LYS H    1.800 . 5.000 3.479 3.111 3.796     .  0 0 "[    .    1    .    2]" 1 
       226 1 36 ILE QG   1 38 PRO QD   1.800 . 5.000 4.965 4.830 5.073 0.073 19 0 "[    .    1    .    2]" 1 
       227 1 36 ILE QG   1 39 LYS QB   1.800 . 5.000 4.222 3.329 5.050 0.050  5 0 "[    .    1    .    2]" 1 
       228 1 36 ILE MG   1 37 ALA HA   1.800 . 5.000 3.507 3.272 3.845     .  0 0 "[    .    1    .    2]" 1 
       229 1 36 ILE MG   1 37 ALA H    1.800 . 5.000 3.584 3.365 3.872     .  0 0 "[    .    1    .    2]" 1 
       230 1 36 ILE MG   1 40 ILE HB   1.800 . 5.000 3.940 3.375 4.493     .  0 0 "[    .    1    .    2]" 1 
       231 1 36 ILE MG   1 40 ILE QG   1.800 . 5.000 2.456 1.860 2.895     .  0 0 "[    .    1    .    2]" 1 
       232 1 36 ILE MG   1 40 ILE H    1.800 . 5.000 3.708 3.107 4.045     .  0 0 "[    .    1    .    2]" 1 
       233 1 36 ILE MG   1 47 LEU MD2  1.800 . 5.000 2.849 2.357 3.804     .  0 0 "[    .    1    .    2]" 1 
       234 1 36 ILE H    1 37 ALA H    1.800 . 3.500 2.346 2.060 2.585     .  0 0 "[    .    1    .    2]" 1 
       235 1 37 ALA HA   1 38 PRO QD   1.800 . 3.800 3.577 3.560 3.596     .  0 0 "[    .    1    .    2]" 1 
       236 1 37 ALA HA   1 40 ILE HB   1.800 . 5.000 3.597 3.086 4.340     .  0 0 "[    .    1    .    2]" 1 
       237 1 37 ALA HA   1 40 ILE QG   1.800 . 5.000 4.128 3.029 4.947     .  0 0 "[    .    1    .    2]" 1 
       238 1 37 ALA HA   1 40 ILE H    1.800 . 5.000 3.744 3.476 4.025     .  0 0 "[    .    1    .    2]" 1 
       239 1 37 ALA HA   1 47 LEU MD2  1.800 . 5.000 2.589 1.784 3.822 0.016 11 0 "[    .    1    .    2]" 1 
       240 1 37 ALA MB   1 38 PRO HD3  1.800 . 5.000 1.834 1.716 2.038 0.084 10 0 "[    .    1    .    2]" 1 
       241 1 37 ALA MB   1 38 PRO HD2  1.800 . 5.000 2.963 2.613 3.267     .  0 0 "[    .    1    .    2]" 1 
       242 1 37 ALA MB   1 44 PRO HA   1.800 . 5.000 2.395 1.897 2.953     .  0 0 "[    .    1    .    2]" 1 
       243 1 37 ALA MB   1 44 PRO QB   1.800 . 5.000 3.215 2.575 3.726     .  0 0 "[    .    1    .    2]" 1 
       244 1 37 ALA MB   1 44 PRO HD3  1.800 . 5.000 2.817 2.153 3.224     .  0 0 "[    .    1    .    2]" 1 
       245 1 37 ALA MB   1 44 PRO HD2  1.800 . 5.000 4.022 3.544 4.355     .  0 0 "[    .    1    .    2]" 1 
       246 1 37 ALA MB   1 47 LEU MD2  1.800 . 5.000 2.617 1.996 4.379     .  0 0 "[    .    1    .    2]" 1 
       247 1 37 ALA H    1 38 PRO QD   1.800 . 5.000 2.383 2.249 2.505     .  0 0 "[    .    1    .    2]" 1 
       248 1 37 ALA H    1 38 PRO QG   1.800 . 5.000 4.317 4.176 4.440     .  0 0 "[    .    1    .    2]" 1 
       249 1 37 ALA H    1 39 LYS H    1.800 . 5.000 4.019 3.752 4.251     .  0 0 "[    .    1    .    2]" 1 
       250 1 37 ALA H    1 47 LEU MD2  1.800 . 5.000 3.176 2.506 5.024 0.024 14 0 "[    .    1    .    2]" 1 
       251 1 38 PRO HA   1 39 LYS H    1.800 . 3.800 3.425 3.231 3.498     .  0 0 "[    .    1    .    2]" 1 
       252 1 38 PRO HA   1 40 ILE H    1.800 . 5.000 4.340 3.943 4.693     .  0 0 "[    .    1    .    2]" 1 
       253 1 38 PRO HA   1 41 GLY H    1.800 . 5.000 3.440 3.257 3.796     .  0 0 "[    .    1    .    2]" 1 
       254 1 38 PRO HA   1 42 CYS H    1.800 . 5.000 3.740 2.815 4.535     .  0 0 "[    .    1    .    2]" 1 
       255 1 38 PRO QD   1 39 LYS H    1.800 . 5.000 2.601 2.284 2.879     .  0 0 "[    .    1    .    2]" 1 
       256 1 39 LYS HA   1 40 ILE H    1.800 . 3.800 3.514 3.434 3.561     .  0 0 "[    .    1    .    2]" 1 
       257 1 39 LYS QG   1 40 ILE H    1.800 . 5.000 3.821 3.150 4.212     .  0 0 "[    .    1    .    2]" 1 
       258 1 39 LYS H    1 41 GLY H    1.800 . 5.000 3.748 3.548 4.036     .  0 0 "[    .    1    .    2]" 1 
       259 1 40 ILE HA   1 41 GLY H    1.800 . 3.800 3.525 3.447 3.562     .  0 0 "[    .    1    .    2]" 1 
       260 1 40 ILE HB   1 42 CYS H    1.800 . 5.000 3.389 2.505 3.819     .  0 0 "[    .    1    .    2]" 1 
       261 1 40 ILE QG   1 41 GLY H    1.800 . 5.000 3.947 3.868 4.065     .  0 0 "[    .    1    .    2]" 1 
       262 1 40 ILE MG   1 41 GLY H    1.800 . 5.000 3.511 3.224 3.889     .  0 0 "[    .    1    .    2]" 1 
       263 1 40 ILE MG   1 42 CYS H    1.800 . 5.000 4.066 3.142 4.492     .  0 0 "[    .    1    .    2]" 1 
       264 1 40 ILE MG   1 50 TRP HH2  1.800 . 5.000 3.897 2.497 5.015 0.015 15 0 "[    .    1    .    2]" 1 
       265 1 40 ILE MG   1 50 TRP HZ3  1.800 . 5.000 3.426 2.080 4.980     .  0 0 "[    .    1    .    2]" 1 
       266 1 40 ILE H    1 41 GLY H    1.800 . 3.500 2.355 2.042 2.595     .  0 0 "[    .    1    .    2]" 1 
       267 1 41 GLY H    1 42 CYS H    1.800 . 3.500 2.136 1.940 2.368     .  0 0 "[    .    1    .    2]" 1 
       268 1 42 CYS HA   1 43 THR H    1.800 . 3.500 2.469 2.241 2.745     .  0 0 "[    .    1    .    2]" 1 
       269 1 42 CYS QB   1 46 THR HB   1.800 . 5.000 2.952 2.030 3.846     .  0 0 "[    .    1    .    2]" 1 
       270 1 42 CYS QB   1 46 THR MG   1.800 . 5.000 3.350 2.406 4.455     .  0 0 "[    .    1    .    2]" 1 
       271 1 42 CYS QB   1 50 TRP HZ2  1.800 . 5.000 4.684 4.085 5.042 0.042 17 0 "[    .    1    .    2]" 1 
       272 1 43 THR HA   1 44 PRO HD3  1.800 . 3.800 2.121 1.887 2.736     .  0 0 "[    .    1    .    2]" 1 
       273 1 43 THR HA   1 44 PRO HD2  1.800 . 3.800 2.571 1.944 2.975     .  0 0 "[    .    1    .    2]" 1 
       274 1 43 THR HA   1 44 PRO QG   1.800 . 5.000 3.846 3.756 4.057     .  0 0 "[    .    1    .    2]" 1 
       275 1 43 THR HB   1 45 GLU H    1.800 . 5.000 3.001 2.464 4.020     .  0 0 "[    .    1    .    2]" 1 
       276 1 43 THR HB   1 46 THR H    1.800 . 5.000 3.328 2.387 4.413     .  0 0 "[    .    1    .    2]" 1 
       277 1 43 THR MG   1 44 PRO QD   1.800 . 5.000 2.707 1.916 3.270     .  0 0 "[    .    1    .    2]" 1 
       278 1 43 THR H    1 46 THR HB   1.800 . 5.000 3.383 2.372 3.989     .  0 0 "[    .    1    .    2]" 1 
       279 1 43 THR H    1 46 THR MG   1.800 . 5.000 4.225 3.468 5.014 0.014  5 0 "[    .    1    .    2]" 1 
       280 1 43 THR H    1 46 THR H    1.800 . 5.000 4.226 3.545 4.739     .  0 0 "[    .    1    .    2]" 1 
       281 1 44 PRO HA   1 47 LEU QB   1.800 . 5.000 2.776 2.343 3.736     .  0 0 "[    .    1    .    2]" 1 
       282 1 44 PRO HA   1 47 LEU MD2  1.800 . 5.000 3.280 1.780 4.788 0.020  2 0 "[    .    1    .    2]" 1 
       283 1 44 PRO HA   1 47 LEU H    1.800 . 5.000 3.498 3.238 3.783     .  0 0 "[    .    1    .    2]" 1 
       284 1 44 PRO HD3  1 45 GLU H    1.800 . 5.000 4.071 3.867 4.352     .  0 0 "[    .    1    .    2]" 1 
       285 1 44 PRO HD2  1 45 GLU H    1.800 . 5.000 2.904 2.600 3.545     .  0 0 "[    .    1    .    2]" 1 
       286 1 44 PRO QG   1 45 GLU H    1.800 . 5.000 3.512 2.425 3.992     .  0 0 "[    .    1    .    2]" 1 
       287 1 45 GLU HA   1 48 ARG QB   1.800 . 5.000 2.868 2.309 3.330     .  0 0 "[    .    1    .    2]" 1 
       288 1 45 GLU HA   1 48 ARG H    1.800 . 5.000 3.519 3.231 3.926     .  0 0 "[    .    1    .    2]" 1 
       289 1 46 THR HA   1 47 LEU H    1.800 . 3.800 3.531 3.505 3.556     .  0 0 "[    .    1    .    2]" 1 
       290 1 46 THR HA   1 49 VAL HB   1.800 . 5.000 2.894 2.404 3.413     .  0 0 "[    .    1    .    2]" 1 
       291 1 46 THR HA   1 49 VAL MG2  1.800 . 5.000 2.581 2.294 3.074     .  0 0 "[    .    1    .    2]" 1 
       292 1 46 THR HA   1 49 VAL H    1.800 . 5.000 3.351 3.120 3.716     .  0 0 "[    .    1    .    2]" 1 
       293 1 46 THR HB   1 47 LEU QB   1.800 . 5.000 4.162 3.769 4.710     .  0 0 "[    .    1    .    2]" 1 
       294 1 46 THR MG   1 47 LEU HA   1.800 . 5.000 3.808 3.508 4.182     .  0 0 "[    .    1    .    2]" 1 
       295 1 46 THR MG   1 47 LEU H    1.800 . 5.000 3.697 3.457 3.879     .  0 0 "[    .    1    .    2]" 1 
       296 1 46 THR MG   1 50 TRP HE1  1.800 . 5.000 3.316 2.670 4.452     .  0 0 "[    .    1    .    2]" 1 
       297 1 46 THR MG   1 50 TRP HZ2  1.800 . 5.000 2.892 2.570 3.411     .  0 0 "[    .    1    .    2]" 1 
       298 1 46 THR H    1 47 LEU H    1.800 . 3.500 2.614 2.436 2.807     .  0 0 "[    .    1    .    2]" 1 
       299 1 46 THR H    1 48 ARG H    1.800 . 5.000 4.125 3.877 4.307     .  0 0 "[    .    1    .    2]" 1 
       300 1 47 LEU HA   1 47 LEU MD1  1.800 . 5.000 2.046 1.834 2.735     .  0 0 "[    .    1    .    2]" 1 
       301 1 47 LEU HA   1 48 ARG H    1.800 . 3.800 3.534 3.512 3.553     .  0 0 "[    .    1    .    2]" 1 
       302 1 47 LEU HA   1 49 VAL H    1.800 . 5.000 4.271 4.125 4.474     .  0 0 "[    .    1    .    2]" 1 
       303 1 47 LEU HA   1 50 TRP QB   1.800 . 5.000 2.837 2.470 3.259     .  0 0 "[    .    1    .    2]" 1 
       304 1 47 LEU HA   1 51 VAL H    1.800 . 5.000 4.261 3.869 4.533     .  0 0 "[    .    1    .    2]" 1 
       305 1 47 LEU MD1  1 50 TRP QB   1.800 . 5.000 2.918 2.448 3.798     .  0 0 "[    .    1    .    2]" 1 
       306 1 47 LEU MD1  1 50 TRP HE3  1.800 . 5.000 2.108 1.813 3.363     .  0 0 "[    .    1    .    2]" 1 
       307 1 47 LEU MD1  1 50 TRP HZ3  1.800 . 5.000 2.992 2.361 4.754     .  0 0 "[    .    1    .    2]" 1 
       308 1 47 LEU HG   1 51 VAL MG2  1.800 . 5.000 3.487 2.446 5.055 0.055 16 0 "[    .    1    .    2]" 1 
       309 1 47 LEU H    1 47 LEU MD2  1.800 . 5.000 3.729 1.851 4.279     .  0 0 "[    .    1    .    2]" 1 
       310 1 47 LEU H    1 49 VAL H    1.800 . 5.000 4.072 3.906 4.333     .  0 0 "[    .    1    .    2]" 1 
       311 1 48 ARG HA   1 49 VAL H    1.800 . 3.800 3.526 3.502 3.545     .  0 0 "[    .    1    .    2]" 1 
       312 1 48 ARG HA   1 51 VAL HB   1.800 . 5.000 2.875 2.474 3.265     .  0 0 "[    .    1    .    2]" 1 
       313 1 48 ARG HA   1 51 VAL MG1  1.800 . 5.000 4.189 3.857 4.574     .  0 0 "[    .    1    .    2]" 1 
       314 1 48 ARG HA   1 51 VAL MG2  1.800 . 5.000 2.929 2.268 3.621     .  0 0 "[    .    1    .    2]" 1 
       315 1 48 ARG HA   1 51 VAL H    1.800 . 5.000 3.490 3.093 3.879     .  0 0 "[    .    1    .    2]" 1 
       316 1 48 ARG HA   1 52 ARG H    1.800 . 5.000 4.079 3.773 4.483     .  0 0 "[    .    1    .    2]" 1 
       317 1 48 ARG H    1 50 TRP H    1.800 . 5.000 4.262 4.161 4.497     .  0 0 "[    .    1    .    2]" 1 
       318 1 49 VAL HA   1 50 TRP H    1.800 . 3.800 3.554 3.535 3.575     .  0 0 "[    .    1    .    2]" 1 
       319 1 49 VAL HA   1 52 ARG QB   1.800 . 5.000 2.658 2.284 2.921     .  0 0 "[    .    1    .    2]" 1 
       320 1 49 VAL HA   1 52 ARG QG   1.800 . 5.000 4.175 2.970 4.902     .  0 0 "[    .    1    .    2]" 1 
       321 1 49 VAL HA   1 52 ARG H    1.800 . 5.000 3.495 3.323 3.679     .  0 0 "[    .    1    .    2]" 1 
       322 1 49 VAL HA   1 53 GLN H    1.800 . 5.000 4.010 3.702 4.278     .  0 0 "[    .    1    .    2]" 1 
       323 1 49 VAL MG1  1 50 TRP HD1  1.800 . 5.000 3.346 2.979 3.958     .  0 0 "[    .    1    .    2]" 1 
       324 1 49 VAL MG1  1 50 TRP HE1  1.800 . 5.000 4.535 4.215 4.891     .  0 0 "[    .    1    .    2]" 1 
       325 1 49 VAL MG1  1 50 TRP H    1.800 . 5.000 3.387 3.221 3.584     .  0 0 "[    .    1    .    2]" 1 
       326 1 49 VAL MG1  1 53 GLN H    1.800 . 5.000 3.904 3.646 4.197     .  0 0 "[    .    1    .    2]" 1 
       327 1 49 VAL H    1 50 TRP H    1.800 . 3.500 2.718 2.640 2.819     .  0 0 "[    .    1    .    2]" 1 
       328 1 49 VAL H    1 51 VAL H    1.800 . 5.000 4.178 4.001 4.355     .  0 0 "[    .    1    .    2]" 1 
       329 1 50 TRP HA   1 53 GLN H    1.800 . 5.000 3.446 3.244 3.731     .  0 0 "[    .    1    .    2]" 1 
       330 1 50 TRP QB   1 51 VAL MG2  1.800 . 5.000 3.231 3.033 3.412     .  0 0 "[    .    1    .    2]" 1 
       331 1 50 TRP H    1 51 VAL H    1.800 . 3.500 2.715 2.638 2.807     .  0 0 "[    .    1    .    2]" 1 
       332 1 51 VAL HA   1 54 HIS QB   1.800 . 5.000 2.860 2.453 3.257     .  0 0 "[    .    1    .    2]" 1 
       333 1 51 VAL HA   1 54 HIS H    1.800 . 5.000 3.519 3.328 3.916     .  0 0 "[    .    1    .    2]" 1 
       334 1 51 VAL HA   1 55 GLU H    1.800 . 5.000 4.287 4.056 4.628     .  0 0 "[    .    1    .    2]" 1 
       335 1 51 VAL MG1  1 52 ARG HA   1.800 . 5.000 3.430 3.319 3.571     .  0 0 "[    .    1    .    2]" 1 
       336 1 51 VAL MG1  1 52 ARG H    1.800 . 5.000 3.370 3.162 3.523     .  0 0 "[    .    1    .    2]" 1 
       337 1 51 VAL MG1  1 55 GLU QG   1.800 . 5.000 3.635 2.198 5.046 0.046 10 0 "[    .    1    .    2]" 1 
       338 1 51 VAL MG2  1 52 ARG H    1.800 . 5.000 3.772 3.715 3.866     .  0 0 "[    .    1    .    2]" 1 
       339 1 52 ARG HA   1 53 GLN H    1.800 . 3.800 3.533 3.486 3.564     .  0 0 "[    .    1    .    2]" 1 
       340 1 52 ARG HA   1 55 GLU QB   1.800 . 5.000 2.628 1.798 3.615 0.002  9 0 "[    .    1    .    2]" 1 
       341 1 52 ARG HA   1 55 GLU H    1.800 . 5.000 3.376 2.906 4.095     .  0 0 "[    .    1    .    2]" 1 
       342 1 52 ARG QG   1 53 GLN H    1.800 . 5.000 3.910 3.468 4.655     .  0 0 "[    .    1    .    2]" 1 
       343 1 52 ARG H    1 54 HIS H    1.800 . 5.000 4.186 3.996 4.425     .  0 0 "[    .    1    .    2]" 1 
       344 1 53 GLN HA   1 54 HIS H    1.800 . 3.800 3.534 3.469 3.575     .  0 0 "[    .    1    .    2]" 1 
       345 1 53 GLN HA   1 56 ARG QB   1.800 . 5.000 2.896 2.088 3.591     .  0 0 "[    .    1    .    2]" 1 
       346 1 53 GLN HA   1 56 ARG QG   1.800 . 5.000 4.328 3.120 5.054 0.054  3 0 "[    .    1    .    2]" 1 
       347 1 53 GLN HA   1 56 ARG H    1.800 . 5.000 3.468 3.081 3.822     .  0 0 "[    .    1    .    2]" 1 
       348 1 53 GLN HA   1 57 ASP H    1.800 . 5.000 4.122 3.012 4.650     .  0 0 "[    .    1    .    2]" 1 
       349 1 53 GLN H    1 54 HIS H    1.800 . 3.500 2.680 2.552 2.806     .  0 0 "[    .    1    .    2]" 1 
       350 1 54 HIS HA   1 55 GLU H    1.800 . 3.500 3.491 3.329 3.552 0.052 18 0 "[    .    1    .    2]" 1 
       351 1 54 HIS HA   1 57 ASP QB   1.800 . 5.000 2.416 1.730 3.882 0.070 11 0 "[    .    1    .    2]" 1 
       352 1 54 HIS HA   1 57 ASP H    1.800 . 5.000 3.291 2.640 4.274     .  0 0 "[    .    1    .    2]" 1 
       353 1 55 GLU HA   1 56 ARG H    1.800 . 3.800 3.516 3.445 3.559     .  0 0 "[    .    1    .    2]" 1 
       354 1 55 GLU HA   1 58 THR HB   1.800 . 5.000 3.745 2.683 4.766     .  0 0 "[    .    1    .    2]" 1 
       355 1 55 GLU HA   1 58 THR H    1.800 . 5.000 3.726 3.189 4.703     .  0 0 "[    .    1    .    2]" 1 
       356 1 56 ARG HA   1 57 ASP H    1.800 . 3.800 3.488 3.306 3.561     .  0 0 "[    .    1    .    2]" 1 
       357 1 57 ASP HA   1 58 THR H    1.800 . 3.800 3.530 3.428 3.567     .  0 0 "[    .    1    .    2]" 1 
       358 1 57 ASP HA   1 59 GLY H    1.800 . 5.000 4.553 3.721 5.054 0.054  8 0 "[    .    1    .    2]" 1 
       359 1 58 THR HA   1 59 GLY H    1.800 . 3.800 3.012 2.123 3.564     .  0 0 "[    .    1    .    2]" 1 
       360 1 58 THR MG   1 59 GLY H    1.800 . 5.000 3.807 3.219 4.293     .  0 0 "[    .    1    .    2]" 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              38
    _Distance_constraint_stats_list.Viol_count                    67
    _Distance_constraint_stats_list.Viol_total                    25.397
    _Distance_constraint_stats_list.Viol_max                      0.079
    _Distance_constraint_stats_list.Viol_rms                      0.0075
    _Distance_constraint_stats_list.Viol_average_all_restraints   0.0017
    _Distance_constraint_stats_list.Viol_average_violations_only  0.0190
    _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 10 GLU 0.067 0.032  6 0 "[    .    1    .    2]" 
       1 11 VAL 0.020 0.020 17 0 "[    .    1    .    2]" 
       1 12 ARG 0.119 0.040  5 0 "[    .    1    .    2]" 
       1 13 GLN 0.020 0.017  5 0 "[    .    1    .    2]" 
       1 14 ARG 0.067 0.032  6 0 "[    .    1    .    2]" 
       1 15 ALA 0.036 0.020 17 0 "[    .    1    .    2]" 
       1 16 VAL 0.134 0.040  5 0 "[    .    1    .    2]" 
       1 17 ARG 0.049 0.025  7 0 "[    .    1    .    2]" 
       1 18 MET 0.007 0.006 14 0 "[    .    1    .    2]" 
       1 19 VAL 0.098 0.033  3 0 "[    .    1    .    2]" 
       1 20 LEU 0.595 0.079 17 0 "[    .    1    .    2]" 
       1 21 GLU 0.029 0.025  7 0 "[    .    1    .    2]" 
       1 22 SER 0.007 0.006 14 0 "[    .    1    .    2]" 
       1 23 GLN 0.082 0.033  3 0 "[    .    1    .    2]" 
       1 24 GLY 0.580 0.079 17 0 "[    .    1    .    2]" 
       1 46 THR 0.041 0.018 14 0 "[    .    1    .    2]" 
       1 47 LEU 0.010 0.010 13 0 "[    .    1    .    2]" 
       1 48 ARG 0.000 0.000 16 0 "[    .    1    .    2]" 
       1 49 VAL 0.011 0.011  9 0 "[    .    1    .    2]" 
       1 50 TRP 0.102 0.024 20 0 "[    .    1    .    2]" 
       1 51 VAL 0.016 0.010 13 0 "[    .    1    .    2]" 
       1 52 ARG 0.143 0.077  7 0 "[    .    1    .    2]" 
       1 53 GLN 0.054 0.027  4 0 "[    .    1    .    2]" 
       1 54 HIS 0.062 0.024 20 0 "[    .    1    .    2]" 
       1 55 GLU 0.005 0.005 20 0 "[    .    1    .    2]" 
       1 56 ARG 0.142 0.077  7 0 "[    .    1    .    2]" 
       1 57 ASP 0.043 0.027  4 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 1 10 GLU O 1 14 ARG N 2.700 2.700 3.300 2.885 2.674 3.295 0.026  9 0 "[    .    1    .    2]" 2 
        2 1 10 GLU O 1 14 ARG H 1.700     . 2.300 1.947 1.762 2.332 0.032  6 0 "[    .    1    .    2]" 2 
        3 1 11 VAL O 1 15 ALA N 2.700 2.700 3.300 2.889 2.680 3.107 0.020 17 0 "[    .    1    .    2]" 2 
        4 1 11 VAL O 1 15 ALA H 1.700     . 2.300 1.968 1.733 2.175     .  0 0 "[    .    1    .    2]" 2 
        5 1 12 ARG O 1 16 VAL N 2.700 2.700 3.300 3.104 2.873 3.315 0.015  5 0 "[    .    1    .    2]" 2 
        6 1 12 ARG O 1 16 VAL H 1.700     . 2.300 2.136 1.894 2.340 0.040  5 0 "[    .    1    .    2]" 2 
        7 1 13 GLN O 1 17 ARG N 2.700 2.700 3.300 2.933 2.683 3.222 0.017  5 0 "[    .    1    .    2]" 2 
        8 1 13 GLN O 1 17 ARG H 1.700     . 2.300 1.995 1.753 2.304 0.004 17 0 "[    .    1    .    2]" 2 
        9 1 14 ARG O 1 18 MET N 2.700 2.700 3.300 2.866 2.743 3.059     .  0 0 "[    .    1    .    2]" 2 
       10 1 14 ARG O 1 18 MET H 1.700     . 2.300 1.938 1.810 2.196     .  0 0 "[    .    1    .    2]" 2 
       11 1 15 ALA O 1 19 VAL N 2.700 2.700 3.300 2.972 2.826 3.258     .  0 0 "[    .    1    .    2]" 2 
       12 1 15 ALA O 1 19 VAL H 1.700     . 2.300 2.053 1.874 2.311 0.011 13 0 "[    .    1    .    2]" 2 
       13 1 16 VAL O 1 20 LEU N 2.700 2.700 3.300 2.984 2.732 3.282     .  0 0 "[    .    1    .    2]" 2 
       14 1 16 VAL O 1 20 LEU H 1.700     . 2.300 2.040 1.775 2.315 0.015  3 0 "[    .    1    .    2]" 2 
       15 1 17 ARG O 1 21 GLU N 2.700 2.700 3.300 2.873 2.675 3.107 0.025  7 0 "[    .    1    .    2]" 2 
       16 1 17 ARG O 1 21 GLU H 1.700     . 2.300 1.921 1.704 2.171     .  0 0 "[    .    1    .    2]" 2 
       17 1 18 MET O 1 22 SER N 2.700 2.700 3.300 2.997 2.836 3.246     .  0 0 "[    .    1    .    2]" 2 
       18 1 18 MET O 1 22 SER H 1.700     . 2.300 2.086 1.874 2.306 0.006 14 0 "[    .    1    .    2]" 2 
       19 1 19 VAL O 1 23 GLN N 2.700 2.700 3.300 2.748 2.667 2.937 0.033  3 0 "[    .    1    .    2]" 2 
       20 1 19 VAL O 1 23 GLN H 1.700     . 2.300 1.991 1.791 2.246     .  0 0 "[    .    1    .    2]" 2 
       21 1 20 LEU O 1 24 GLY N 2.700 2.700 3.300 3.125 2.963 3.272     .  0 0 "[    .    1    .    2]" 2 
       22 1 20 LEU O 1 24 GLY H 1.700     . 2.300 2.324 2.204 2.379 0.079 17 0 "[    .    1    .    2]" 2 
       23 1 46 THR O 1 50 TRP N 2.700 2.700 3.300 3.091 2.911 3.264     .  0 0 "[    .    1    .    2]" 2 
       24 1 46 THR O 1 50 TRP H 1.700     . 2.300 2.161 1.966 2.318 0.018 14 0 "[    .    1    .    2]" 2 
       25 1 47 LEU O 1 51 VAL N 2.700 2.700 3.300 3.054 2.785 3.255     .  0 0 "[    .    1    .    2]" 2 
       26 1 47 LEU O 1 51 VAL H 1.700     . 2.300 2.111 1.827 2.310 0.010 13 0 "[    .    1    .    2]" 2 
       27 1 48 ARG O 1 52 ARG N 2.700 2.700 3.300 2.924 2.700 3.197 0.000 16 0 "[    .    1    .    2]" 2 
       28 1 48 ARG O 1 52 ARG H 1.700     . 2.300 1.977 1.748 2.251     .  0 0 "[    .    1    .    2]" 2 
       29 1 49 VAL O 1 53 GLN N 2.700 2.700 3.300 2.812 2.689 2.998 0.011  9 0 "[    .    1    .    2]" 2 
       30 1 49 VAL O 1 53 GLN H 1.700     . 2.300 1.895 1.746 2.140     .  0 0 "[    .    1    .    2]" 2 
       31 1 50 TRP O 1 54 HIS N 2.700 2.700 3.300 3.010 2.765 3.228     .  0 0 "[    .    1    .    2]" 2 
       32 1 50 TRP O 1 54 HIS H 1.700     . 2.300 2.104 1.821 2.324 0.024 20 0 "[    .    1    .    2]" 2 
       33 1 51 VAL O 1 55 GLU N 2.700 2.700 3.300 2.937 2.702 3.223     .  0 0 "[    .    1    .    2]" 2 
       34 1 51 VAL O 1 55 GLU H 1.700     . 2.300 2.087 1.875 2.305 0.005 20 0 "[    .    1    .    2]" 2 
       35 1 52 ARG O 1 56 ARG N 2.700 2.700 3.300 2.979 2.693 3.251 0.007 20 0 "[    .    1    .    2]" 2 
       36 1 52 ARG O 1 56 ARG H 1.700     . 2.300 2.093 1.729 2.377 0.077  7 0 "[    .    1    .    2]" 2 
       37 1 53 GLN O 1 57 ASP N 2.700 2.700 3.300 2.901 2.698 3.250 0.002 15 0 "[    .    1    .    2]" 2 
       38 1 53 GLN O 1 57 ASP H 1.700     . 2.300 2.073 1.771 2.327 0.027  4 0 "[    .    1    .    2]" 2 
    stop_

save_



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