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
468650 2a63 6771 cing 4-filtered-FRED Wattos check violation distance


data_2a63


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              685
    _Distance_constraint_stats_list.Viol_count                    1351
    _Distance_constraint_stats_list.Viol_total                    774.512
    _Distance_constraint_stats_list.Viol_max                      0.240
    _Distance_constraint_stats_list.Viol_rms                      0.0153
    _Distance_constraint_stats_list.Viol_average_all_restraints   0.0028
    _Distance_constraint_stats_list.Viol_average_violations_only  0.0287
    _Distance_constraint_stats_list.Cutoff_violation_report       0.500
    _Distance_constraint_stats_list.Details                       
;
Description of the tags in this list:
*  1 * Administrative tag
*  2 * Administrative tag
*  3 * Administrative tag
*  4 * ID of the restraint list.                                                              
*  5 * Number of restraints in list.                                                          
*  6 * Number of violated restraints (each model violation is used).                          
*  7 * Sum of violations in Angstrom.                                                         
*  8 * Maximum violation of a restraint without averaging in any way.                         
*  9 * Rms of violations over all restraints.                                                 
*  10 * Average violation over all restraints.                                                 
*  11 * Average violation over violated restraints.                                            
           This violation is averaged over only those models in which the restraint is violated.   
           These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).     
*  12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
*  13 * This tag                                                                               

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

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


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

       1  1 MET  0.000 0.000  . 0 "[    .    1    .    2]" 
       1  2 GLU  0.030 0.013 10 0 "[    .    1    .    2]" 
       1  3 GLN  0.427 0.029  9 0 "[    .    1    .    2]" 
       1  4 ARG  1.694 0.074  9 0 "[    .    1    .    2]" 
       1  5 ILE  4.974 0.164  1 0 "[    .    1    .    2]" 
       1  6 THR  2.842 0.164  1 0 "[    .    1    .    2]" 
       1  7 LEU  0.117 0.013  1 0 "[    .    1    .    2]" 
       1  8 LYS  0.281 0.038  1 0 "[    .    1    .    2]" 
       1  9 ASP  0.410 0.023  9 0 "[    .    1    .    2]" 
       1 10 TYR  0.261 0.028 11 0 "[    .    1    .    2]" 
       1 11 ALA  0.096 0.032  7 0 "[    .    1    .    2]" 
       1 12 MET  2.169 0.087 18 0 "[    .    1    .    2]" 
       1 13 ARG  1.538 0.066 20 0 "[    .    1    .    2]" 
       1 14 PHE  4.090 0.152 12 0 "[    .    1    .    2]" 
       1 15 GLY  0.083 0.012 17 0 "[    .    1    .    2]" 
       1 16 GLN  0.027 0.012 17 0 "[    .    1    .    2]" 
       1 17 THR  0.005 0.005 19 0 "[    .    1    .    2]" 
       1 18 LYS  0.035 0.006 14 0 "[    .    1    .    2]" 
       1 19 THR  0.037 0.007 16 0 "[    .    1    .    2]" 
       1 20 ALA  0.086 0.007  1 0 "[    .    1    .    2]" 
       1 21 LYS  0.040 0.037 16 0 "[    .    1    .    2]" 
       1 22 ASP  0.449 0.035 15 0 "[    .    1    .    2]" 
       1 23 LEU  0.439 0.047 11 0 "[    .    1    .    2]" 
       1 24 GLY  0.000 0.000  . 0 "[    .    1    .    2]" 
       1 25 VAL  0.044 0.006 16 0 "[    .    1    .    2]" 
       1 26 GLN  0.729 0.049 15 0 "[    .    1    .    2]" 
       1 27 GLN  1.332 0.049 15 0 "[    .    1    .    2]" 
       1 28 SER  0.969 0.045 11 0 "[    .    1    .    2]" 
       1 29 ALA  0.303 0.019  4 0 "[    .    1    .    2]" 
       1 30 ILE  0.310 0.029  6 0 "[    .    1    .    2]" 
       1 31 ASN  0.514 0.038 15 0 "[    .    1    .    2]" 
       1 32 LYS  2.805 0.079 14 0 "[    .    1    .    2]" 
       1 33 TRP 11.170 0.240  9 0 "[    .    1    .    2]" 
       1 34 ILE  0.093 0.019 17 0 "[    .    1    .    2]" 
       1 35 HIS  2.371 0.123  7 0 "[    .    1    .    2]" 
       1 36 ALA  2.171 0.123  7 0 "[    .    1    .    2]" 
       1 37 GLY  0.267 0.026  3 0 "[    .    1    .    2]" 
       1 38 ARG  0.012 0.004  1 0 "[    .    1    .    2]" 
       1 39 LYS  0.002 0.001 12 0 "[    .    1    .    2]" 
       1 40 ILE  0.646 0.030  4 0 "[    .    1    .    2]" 
       1 41 PHE  1.163 0.050 11 0 "[    .    1    .    2]" 
       1 42 LEU  2.228 0.128  7 0 "[    .    1    .    2]" 
       1 43 THR  0.092 0.013 10 0 "[    .    1    .    2]" 
       1 44 ILE  0.291 0.117 11 0 "[    .    1    .    2]" 
       1 45 ASN  0.194 0.025 10 0 "[    .    1    .    2]" 
       1 46 ALA  0.091 0.017 17 0 "[    .    1    .    2]" 
       1 47 ASP  2.314 0.148 11 0 "[    .    1    .    2]" 
       1 48 GLY  0.428 0.045 16 0 "[    .    1    .    2]" 
       1 49 SER  2.232 0.055 11 0 "[    .    1    .    2]" 
       1 50 VAL  1.590 0.117 11 0 "[    .    1    .    2]" 
       1 51 TYR  0.035 0.009  7 0 "[    .    1    .    2]" 
       1 52 ALA  0.021 0.013  5 0 "[    .    1    .    2]" 
       1 53 GLU  0.230 0.019  7 0 "[    .    1    .    2]" 
       1 54 GLU  0.120 0.018  7 0 "[    .    1    .    2]" 
       1 55 VAL  0.090 0.018  7 0 "[    .    1    .    2]" 
       1 56 LYS  0.019 0.010 19 0 "[    .    1    .    2]" 
       1 57 PRO  0.022 0.016 12 0 "[    .    1    .    2]" 
       1 58 ASP  0.464 0.131 15 0 "[    .    1    .    2]" 
       1 59 PRO  0.069 0.069 15 0 "[    .    1    .    2]" 
       1 60 SER  0.190 0.069 15 0 "[    .    1    .    2]" 
       1 61 ASN  0.021 0.018 17 0 "[    .    1    .    2]" 
       1 62 LYS  0.000 0.000  . 0 "[    .    1    .    2]" 
       1 63 LYS  0.000 0.000  . 0 "[    .    1    .    2]" 
       1 64 THR  0.000 0.000  . 0 "[    .    1    .    2]" 
       1 65 THR  0.000 0.000  . 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  1 MET QG   1  2 GLU H    5.000 . 5.000 3.683 1.984 4.743     .  0 0 "[    .    1    .    2]" 1 
         2 1  1 MET HA   1  2 GLU H    6.000 . 6.000 2.686 2.146 3.569     .  0 0 "[    .    1    .    2]" 1 
         3 1  2 GLU H    1  2 GLU QG   4.500 . 4.500 3.704 2.045 4.305     .  0 0 "[    .    1    .    2]" 1 
         4 1  2 GLU HA   1  2 GLU QB   2.800 . 2.800 2.479 2.279 2.540     .  0 0 "[    .    1    .    2]" 1 
         5 1  2 GLU QG   1  3 GLN H    4.500 . 4.500 3.214 1.981 4.250     .  0 0 "[    .    1    .    2]" 1 
         6 1  2 GLU QB   1  3 GLN H    4.500 . 4.500 3.220 1.998 4.009     .  0 0 "[    .    1    .    2]" 1 
         7 1  2 GLU HA   1  3 GLN H    2.800 . 2.800 2.344 2.138 2.714     .  0 0 "[    .    1    .    2]" 1 
         8 1  2 GLU QG   1  4 ARG H    4.500 . 4.500 3.434 1.956 4.511 0.011 13 0 "[    .    1    .    2]" 1 
         9 1  2 GLU QG   1 43 THR MG   5.000 . 5.000 4.348 2.681 5.013 0.013 10 0 "[    .    1    .    2]" 1 
        10 1  3 GLN H    1  3 GLN QG   4.500 . 4.500 3.990 3.401 4.359     .  0 0 "[    .    1    .    2]" 1 
        11 1  3 GLN H    1  3 GLN HB2  3.400 . 3.400 2.598 2.221 3.219     .  0 0 "[    .    1    .    2]" 1 
        12 1  3 GLN H    1  3 GLN HB3  3.400 . 3.400 3.206 2.890 3.411 0.011  6 0 "[    .    1    .    2]" 1 
        13 1  3 GLN HA   1  3 GLN HG3  4.500 . 4.500 2.623 2.021 3.595     .  0 0 "[    .    1    .    2]" 1 
        14 1  3 GLN HA   1  3 GLN QB   2.800 . 2.800 2.512 2.443 2.540     .  0 0 "[    .    1    .    2]" 1 
        15 1  3 GLN HA   1  3 GLN HG2  4.500 . 4.500 3.070 2.066 3.629     .  0 0 "[    .    1    .    2]" 1 
        16 1  3 GLN H    1  4 ARG H    3.400 . 3.400 2.709 2.164 3.132     .  0 0 "[    .    1    .    2]" 1 
        17 1  3 GLN HA   1  4 ARG H    2.800 . 2.800 2.805 2.737 2.825 0.025 13 0 "[    .    1    .    2]" 1 
        18 1  3 GLN HB3  1  4 ARG H    4.500 . 4.500 4.224 4.154 4.298     .  0 0 "[    .    1    .    2]" 1 
        19 1  3 GLN HB2  1  4 ARG H    4.500 . 4.500 4.439 4.303 4.529 0.029  9 0 "[    .    1    .    2]" 1 
        20 1  3 GLN HA   1 43 THR MG   5.000 . 5.000 4.419 3.963 5.006 0.006 20 0 "[    .    1    .    2]" 1 
        21 1  3 GLN HG3  1 43 THR MG   5.000 . 5.000 4.807 4.143 5.012 0.012  9 0 "[    .    1    .    2]" 1 
        22 1  3 GLN HG2  1 43 THR MG   5.000 . 5.000 4.573 3.857 5.010 0.010  6 0 "[    .    1    .    2]" 1 
        23 1  3 GLN H    1 43 THR MG   6.000 . 6.000 2.998 2.026 4.172     .  0 0 "[    .    1    .    2]" 1 
        24 1  3 GLN QB   1 44 ILE MD   5.000 . 5.000 4.088 3.580 4.851     .  0 0 "[    .    1    .    2]" 1 
        25 1  4 ARG H    1  4 ARG QB   3.400 . 3.400 2.742 2.276 3.157     .  0 0 "[    .    1    .    2]" 1 
        26 1  4 ARG H    1  4 ARG QG   3.400 . 3.400 2.190 1.876 3.029     .  0 0 "[    .    1    .    2]" 1 
        27 1  4 ARG QB   1  4 ARG HE   4.500 . 4.500 3.389 2.180 4.235     .  0 0 "[    .    1    .    2]" 1 
        28 1  4 ARG H    1  4 ARG QD   4.500 . 4.500 3.626 2.354 4.416     .  0 0 "[    .    1    .    2]" 1 
        29 1  4 ARG HA   1  4 ARG QG   3.400 . 3.400 3.063 2.277 3.386     .  0 0 "[    .    1    .    2]" 1 
        30 1  4 ARG H    1  5 ILE H    4.500 . 4.500 3.964 3.396 4.305     .  0 0 "[    .    1    .    2]" 1 
        31 1  4 ARG HA   1  5 ILE H    3.400 . 3.400 2.253 2.115 2.443     .  0 0 "[    .    1    .    2]" 1 
        32 1  4 ARG HB3  1  5 ILE H    4.500 . 4.500 4.330 3.756 4.555 0.055 20 0 "[    .    1    .    2]" 1 
        33 1  4 ARG HB2  1  5 ILE H    4.500 . 4.500 4.114 3.681 4.529 0.029 14 0 "[    .    1    .    2]" 1 
        34 1  4 ARG QG   1  5 ILE H    4.500 . 4.500 4.396 4.302 4.511 0.011  4 0 "[    .    1    .    2]" 1 
        35 1  4 ARG HA   1  5 ILE HB   5.000 . 5.000 4.984 4.830 5.074 0.074  9 0 "[    .    1    .    2]" 1 
        36 1  4 ARG HA   1 41 PHE QB   3.400 . 3.400 3.425 3.406 3.450 0.050 11 0 "[    .    1    .    2]" 1 
        37 1  4 ARG H    1 43 THR MG   6.000 . 6.000 3.914 3.463 4.524     .  0 0 "[    .    1    .    2]" 1 
        38 1  5 ILE H    1  5 ILE HB   3.400 . 3.400 2.788 2.633 2.955     .  0 0 "[    .    1    .    2]" 1 
        39 1  5 ILE H    1  5 ILE HG12 3.400 . 3.400 3.287 2.707 3.510 0.110 20 0 "[    .    1    .    2]" 1 
        40 1  5 ILE H    1  5 ILE HG13 3.400 . 3.400 1.951 1.906 2.005     .  0 0 "[    .    1    .    2]" 1 
        41 1  5 ILE H    1  5 ILE MD   4.500 . 4.500 3.189 2.472 3.690     .  0 0 "[    .    1    .    2]" 1 
        42 1  5 ILE HA   1  6 THR H    3.400 . 3.400 2.489 2.330 2.727     .  0 0 "[    .    1    .    2]" 1 
        43 1  5 ILE HB   1  6 THR H    3.400 . 3.400 2.993 2.442 3.410 0.010 10 0 "[    .    1    .    2]" 1 
        44 1  5 ILE HG12 1  6 THR H    4.500 . 4.500 4.418 4.245 4.525 0.025  5 0 "[    .    1    .    2]" 1 
        45 1  5 ILE HG13 1  6 THR H    4.500 . 4.500 4.624 4.564 4.664 0.164  1 0 "[    .    1    .    2]" 1 
        46 1  5 ILE MD   1  6 THR H    6.000 . 6.000 4.476 4.076 4.727     .  0 0 "[    .    1    .    2]" 1 
        47 1  5 ILE MD   1  9 ASP HB3  5.000 . 5.000 4.960 4.460 5.010 0.010 16 0 "[    .    1    .    2]" 1 
        48 1  5 ILE MD   1  9 ASP HB2  5.000 . 5.000 4.795 4.236 5.010 0.010  4 0 "[    .    1    .    2]" 1 
        49 1  5 ILE HB   1 10 TYR QD   5.000 . 5.000 3.364 2.403 3.943     .  0 0 "[    .    1    .    2]" 1 
        50 1  5 ILE HB   1 10 TYR QE   6.000 . 6.000 5.310 4.463 5.972     .  0 0 "[    .    1    .    2]" 1 
        51 1  5 ILE H    1 10 TYR QD   6.000 . 6.000 4.974 4.289 5.574     .  0 0 "[    .    1    .    2]" 1 
        52 1  5 ILE MG   1 10 TYR QB   4.500 . 4.500 3.587 2.471 4.510 0.010 13 0 "[    .    1    .    2]" 1 
        53 1  5 ILE MD   1 10 TYR QB   6.000 . 6.000 3.740 3.195 4.572     .  0 0 "[    .    1    .    2]" 1 
        54 1  5 ILE MG   1 10 TYR HA   5.000 . 5.000 4.175 3.265 4.791     .  0 0 "[    .    1    .    2]" 1 
        55 1  5 ILE MD   1 10 TYR HA   6.000 . 6.000 4.162 3.744 4.494     .  0 0 "[    .    1    .    2]" 1 
        56 1  5 ILE H    1 41 PHE QD   4.500 . 4.500 4.236 3.661 4.495     .  0 0 "[    .    1    .    2]" 1 
        57 1  5 ILE H    1 41 PHE QB   6.000 . 6.000 4.026 3.448 4.459     .  0 0 "[    .    1    .    2]" 1 
        58 1  5 ILE H    1 42 LEU H    4.500 . 4.500 3.571 2.526 4.124     .  0 0 "[    .    1    .    2]" 1 
        59 1  5 ILE HB   1 42 LEU QD   6.000 . 6.000 2.653 1.842 4.621     .  0 0 "[    .    1    .    2]" 1 
        60 1  5 ILE HB   1 42 LEU QB   5.000 . 5.000 4.769 3.811 5.044 0.044 10 0 "[    .    1    .    2]" 1 
        61 1  6 THR HA   1  6 THR HB   2.800 . 2.800 2.664 2.476 2.821 0.021 19 0 "[    .    1    .    2]" 1 
        62 1  6 THR HB   1  7 LEU H    3.400 . 3.400 2.868 2.399 3.154     .  0 0 "[    .    1    .    2]" 1 
        63 1  6 THR HA   1  7 LEU H    2.800 . 2.800 2.283 2.221 2.412     .  0 0 "[    .    1    .    2]" 1 
        64 1  6 THR HA   1  7 LEU QB   4.500 . 4.500 4.135 4.111 4.185     .  0 0 "[    .    1    .    2]" 1 
        65 1  6 THR H    1  7 LEU H    6.000 . 6.000 4.594 4.574 4.630     .  0 0 "[    .    1    .    2]" 1 
        66 1  6 THR H    1  9 ASP H    4.500 . 4.500 4.302 4.064 4.504 0.004 11 0 "[    .    1    .    2]" 1 
        67 1  6 THR HA   1  7 LEU HA   4.500 . 4.500 4.311 4.303 4.321     .  0 0 "[    .    1    .    2]" 1 
        68 1  6 THR HB   1  8 LYS H    3.400 . 3.400 2.657 2.408 2.848     .  0 0 "[    .    1    .    2]" 1 
        69 1  6 THR HA   1  8 LYS H    4.500 . 4.500 4.180 4.050 4.371     .  0 0 "[    .    1    .    2]" 1 
        70 1  6 THR MG   1  8 LYS H    6.000 . 6.000 3.963 3.442 4.431     .  0 0 "[    .    1    .    2]" 1 
        71 1  6 THR H    1  9 ASP HB2  3.400 . 3.400 3.023 2.753 3.165     .  0 0 "[    .    1    .    2]" 1 
        72 1  6 THR H    1  9 ASP HB3  4.500 . 4.500 4.442 4.113 4.520 0.020 13 0 "[    .    1    .    2]" 1 
        73 1  6 THR HB   1  9 ASP H    4.500 . 4.500 2.809 2.212 3.411     .  0 0 "[    .    1    .    2]" 1 
        74 1  6 THR HA   1 41 PHE QD   3.400 . 3.400 3.151 2.867 3.402 0.002 13 0 "[    .    1    .    2]" 1 
        75 1  6 THR HA   1 41 PHE QB   6.000 . 6.000 4.198 3.917 4.468     .  0 0 "[    .    1    .    2]" 1 
        76 1  6 THR HA   1 41 PHE HA   2.800 . 2.800 2.757 2.458 2.828 0.028 13 0 "[    .    1    .    2]" 1 
        77 1  6 THR MG   1 41 PHE HA   6.000 . 6.000 4.141 3.622 4.551     .  0 0 "[    .    1    .    2]" 1 
        78 1  6 THR HA   1 42 LEU H    4.500 . 4.500 4.004 3.420 4.224     .  0 0 "[    .    1    .    2]" 1 
        79 1  6 THR HA   1 42 LEU QD   6.000 . 6.000 3.645 3.096 4.704     .  0 0 "[    .    1    .    2]" 1 
        80 1  7 LEU H    1  7 LEU HG   4.500 . 4.500 4.455 4.389 4.513 0.013  1 0 "[    .    1    .    2]" 1 
        81 1  7 LEU H    1  7 LEU QD   4.500 . 4.500 3.695 3.615 3.739     .  0 0 "[    .    1    .    2]" 1 
        82 1  7 LEU HA   1  7 LEU HG   3.400 . 3.400 3.001 2.733 3.242     .  0 0 "[    .    1    .    2]" 1 
        83 1  7 LEU QD   1 34 ILE MD   5.000 . 5.000 2.778 2.168 3.152     .  0 0 "[    .    1    .    2]" 1 
        84 1  7 LEU HG   1 34 ILE MD   5.000 . 5.000 2.661 1.956 3.189     .  0 0 "[    .    1    .    2]" 1 
        85 1  7 LEU HG   1 34 ILE QG   5.000 . 5.000 2.938 2.419 3.695     .  0 0 "[    .    1    .    2]" 1 
        86 1  7 LEU QD   1 34 ILE QG   5.000 . 5.000 2.144 1.797 2.848 0.003 18 0 "[    .    1    .    2]" 1 
        87 1  7 LEU H    1 42 LEU QD   4.500 . 4.500 3.420 2.895 3.935     .  0 0 "[    .    1    .    2]" 1 
        88 1  7 LEU HA   1  8 LYS H    4.500 . 4.500 3.519 3.498 3.549     .  0 0 "[    .    1    .    2]" 1 
        89 1  7 LEU HG   1  8 LYS H    4.500 . 4.500 3.917 3.659 4.174     .  0 0 "[    .    1    .    2]" 1 
        90 1  7 LEU QD   1  8 LYS H    4.500 . 4.500 3.912 3.716 4.087     .  0 0 "[    .    1    .    2]" 1 
        91 1  7 LEU H    1  8 LYS H    3.400 . 3.400 2.632 2.381 2.760     .  0 0 "[    .    1    .    2]" 1 
        92 1  7 LEU HB2  1  8 LYS H    6.000 . 6.000 3.924 3.838 4.016     .  0 0 "[    .    1    .    2]" 1 
        93 1  7 LEU HB3  1  8 LYS H    6.000 . 6.000 2.694 2.547 2.814     .  0 0 "[    .    1    .    2]" 1 
        94 1  7 LEU HA   1 10 TYR QD   6.000 . 6.000 4.612 3.952 5.074     .  0 0 "[    .    1    .    2]" 1 
        95 1  7 LEU HA   1 10 TYR QB   3.400 . 3.400 2.777 2.353 3.128     .  0 0 "[    .    1    .    2]" 1 
        96 1  7 LEU H    1 10 TYR H    6.000 . 6.000 4.863 4.619 5.117     .  0 0 "[    .    1    .    2]" 1 
        97 1  7 LEU HA   1 11 ALA H    4.500 . 4.500 4.119 3.626 4.505 0.005 13 0 "[    .    1    .    2]" 1 
        98 1  7 LEU QD   1 11 ALA H    4.500 . 4.500 4.259 4.007 4.504 0.004  9 0 "[    .    1    .    2]" 1 
        99 1  7 LEU QD   1 11 ALA MB   5.000 . 5.000 3.489 3.015 3.957     .  0 0 "[    .    1    .    2]" 1 
       100 1  7 LEU MD1  1 30 ILE HA   4.500 . 4.500 3.670 3.152 4.138     .  0 0 "[    .    1    .    2]" 1 
       101 1  7 LEU MD2  1 30 ILE HA   4.500 . 4.500 3.106 2.585 3.580     .  0 0 "[    .    1    .    2]" 1 
       102 1  7 LEU QD   1 33 TRP HD1  6.000 . 6.000 4.636 4.437 4.972     .  0 0 "[    .    1    .    2]" 1 
       103 1  7 LEU QD   1 33 TRP HB2  3.400 . 3.400 2.217 1.876 2.526     .  0 0 "[    .    1    .    2]" 1 
       104 1  7 LEU QD   1 33 TRP HB3  3.400 . 3.400 2.103 1.908 2.483     .  0 0 "[    .    1    .    2]" 1 
       105 1  7 LEU QD   1 34 ILE H    6.000 . 6.000 3.277 2.843 3.784     .  0 0 "[    .    1    .    2]" 1 
       106 1  7 LEU QD   1 40 ILE MD   4.500 . 4.500 2.336 1.979 2.735     .  0 0 "[    .    1    .    2]" 1 
       107 1  7 LEU H    1 40 ILE MG   4.500 . 4.500 4.444 4.121 4.510 0.010  8 0 "[    .    1    .    2]" 1 
       108 1  7 LEU H    1 41 PHE HA   4.500 . 4.500 3.558 3.281 3.961     .  0 0 "[    .    1    .    2]" 1 
       109 1  7 LEU HA   1 42 LEU MD1  4.500 . 4.500 2.577 1.819 4.037     .  0 0 "[    .    1    .    2]" 1 
       110 1  7 LEU HA   1 42 LEU MD2  4.500 . 4.500 3.553 2.365 4.506 0.006 13 0 "[    .    1    .    2]" 1 
       111 1  7 LEU QB   1 42 LEU QD   6.000 . 6.000 3.016 2.403 3.761     .  0 0 "[    .    1    .    2]" 1 
       112 1  7 LEU HG   1 42 LEU QD   6.000 . 6.000 4.143 3.575 4.890     .  0 0 "[    .    1    .    2]" 1 
       113 1  7 LEU QD   1 42 LEU MD2  5.000 . 5.000 3.689 2.744 4.583     .  0 0 "[    .    1    .    2]" 1 
       114 1  7 LEU QD   1 42 LEU MD1  5.000 . 5.000 2.479 1.795 3.581 0.005 11 0 "[    .    1    .    2]" 1 
       115 1  8 LYS H    1  8 LYS HA   2.800 . 2.800 2.812 2.784 2.838 0.038  1 0 "[    .    1    .    2]" 1 
       116 1  8 LYS H    1  9 ASP H    3.400 . 3.400 2.704 2.580 2.870     .  0 0 "[    .    1    .    2]" 1 
       117 1  8 LYS HA   1 11 ALA H    4.500 . 4.500 3.715 3.484 3.907     .  0 0 "[    .    1    .    2]" 1 
       118 1  8 LYS QE   1 34 ILE QG   4.500 . 4.500 3.541 2.003 4.451     .  0 0 "[    .    1    .    2]" 1 
       119 1  8 LYS QB   1 34 ILE MD   5.000 . 5.000 3.940 2.776 4.602     .  0 0 "[    .    1    .    2]" 1 
       120 1  9 ASP HA   1 10 TYR H    4.500 . 4.500 3.542 3.485 3.570     .  0 0 "[    .    1    .    2]" 1 
       121 1  9 ASP HB3  1 10 TYR H    4.500 . 4.500 3.457 3.166 3.834     .  0 0 "[    .    1    .    2]" 1 
       122 1  9 ASP H    1 10 TYR QB   6.000 . 6.000 4.402 4.176 4.605     .  0 0 "[    .    1    .    2]" 1 
       123 1  9 ASP H    1 10 TYR H    6.000 . 6.000 2.691 2.469 2.950     .  0 0 "[    .    1    .    2]" 1 
       124 1  9 ASP H    1 11 ALA H    4.500 . 4.500 4.056 3.733 4.496     .  0 0 "[    .    1    .    2]" 1 
       125 1  9 ASP HA   1 12 MET H    5.000 . 5.000 3.506 3.113 3.768     .  0 0 "[    .    1    .    2]" 1 
       126 1  9 ASP HA   1 12 MET ME   6.000 . 6.000 4.207 2.864 5.913     .  0 0 "[    .    1    .    2]" 1 
       127 1  9 ASP HA   1 12 MET QB   3.400 . 3.400 3.026 2.504 3.379     .  0 0 "[    .    1    .    2]" 1 
       128 1  9 ASP HA   1 13 ARG H    6.000 . 6.000 3.863 3.432 4.096     .  0 0 "[    .    1    .    2]" 1 
       129 1  9 ASP HB2  1 14 PHE QD   6.000 . 6.000 6.010 6.000 6.023 0.023  9 0 "[    .    1    .    2]" 1 
       130 1 10 TYR H    1 10 TYR QD   4.500 . 4.500 4.135 4.036 4.195     .  0 0 "[    .    1    .    2]" 1 
       131 1 10 TYR H    1 10 TYR QB   3.400 . 3.400 2.204 2.137 2.249     .  0 0 "[    .    1    .    2]" 1 
       132 1 10 TYR HA   1 10 TYR QD   3.400 . 3.400 3.099 2.962 3.163     .  0 0 "[    .    1    .    2]" 1 
       133 1 10 TYR QB   1 10 TYR QD   2.800 . 2.800 2.139 2.134 2.148     .  0 0 "[    .    1    .    2]" 1 
       134 1 10 TYR H    1 11 ALA MB   5.000 . 5.000 4.369 4.274 4.456     .  0 0 "[    .    1    .    2]" 1 
       135 1 10 TYR QD   1 11 ALA H    4.500 . 4.500 3.822 3.595 4.115     .  0 0 "[    .    1    .    2]" 1 
       136 1 10 TYR HA   1 11 ALA H    4.500 . 4.500 3.511 3.425 3.562     .  0 0 "[    .    1    .    2]" 1 
       137 1 10 TYR QB   1 11 ALA H    3.400 . 3.400 2.675 2.321 3.071     .  0 0 "[    .    1    .    2]" 1 
       138 1 10 TYR QD   1 11 ALA HA   3.400 . 3.400 3.246 2.955 3.409 0.009 20 0 "[    .    1    .    2]" 1 
       139 1 10 TYR QB   1 11 ALA HA   6.000 . 6.000 4.020 3.814 4.177     .  0 0 "[    .    1    .    2]" 1 
       140 1 10 TYR H    1 12 MET H    4.500 . 4.500 4.355 3.926 4.513 0.013  7 0 "[    .    1    .    2]" 1 
       141 1 10 TYR HA   1 13 ARG QG   6.000 . 6.000 4.510 3.970 5.208     .  0 0 "[    .    1    .    2]" 1 
       142 1 10 TYR HA   1 13 ARG QB   6.000 . 6.000 2.684 2.372 3.127     .  0 0 "[    .    1    .    2]" 1 
       143 1 10 TYR QD   1 14 PHE HB3  4.500 . 4.500 4.098 3.809 4.504 0.004  2 0 "[    .    1    .    2]" 1 
       144 1 10 TYR HA   1 14 PHE QE   4.500 . 4.500 3.400 2.783 4.389     .  0 0 "[    .    1    .    2]" 1 
       145 1 10 TYR HA   1 14 PHE QD   3.400 . 3.400 2.031 1.892 2.968     .  0 0 "[    .    1    .    2]" 1 
       146 1 10 TYR QD   1 14 PHE QD   4.500 . 4.500 3.133 2.802 4.058     .  0 0 "[    .    1    .    2]" 1 
       147 1 10 TYR QE   1 19 THR H    6.000 . 6.000 3.289 2.750 4.100     .  0 0 "[    .    1    .    2]" 1 
       148 1 10 TYR QE   1 19 THR HA   2.800 . 2.800 2.336 1.979 2.803 0.003 11 0 "[    .    1    .    2]" 1 
       149 1 10 TYR QE   1 19 THR MG   3.400 . 3.400 3.068 2.434 3.404 0.004 15 0 "[    .    1    .    2]" 1 
       150 1 10 TYR QB   1 19 THR MG   6.000 . 6.000 2.856 2.551 3.262     .  0 0 "[    .    1    .    2]" 1 
       151 1 10 TYR H    1 42 LEU QD   4.500 . 4.500 3.599 3.226 4.202     .  0 0 "[    .    1    .    2]" 1 
       152 1 10 TYR QD   1 42 LEU QD   3.400 . 3.400 2.230 1.965 2.459     .  0 0 "[    .    1    .    2]" 1 
       153 1 10 TYR QE   1 42 LEU HG   4.500 . 4.500 4.149 3.486 4.528 0.028 11 0 "[    .    1    .    2]" 1 
       154 1 10 TYR QE   1 42 LEU QD   4.500 . 4.500 2.999 2.191 3.770     .  0 0 "[    .    1    .    2]" 1 
       155 1 10 TYR QB   1 42 LEU QD   3.400 . 3.400 2.071 1.803 2.362     .  0 0 "[    .    1    .    2]" 1 
       156 1 10 TYR QE   1 44 ILE HB   6.000 . 6.000 5.024 4.505 5.866     .  0 0 "[    .    1    .    2]" 1 
       157 1 10 TYR QE   1 44 ILE QG   3.400 . 3.400 2.351 1.975 3.007     .  0 0 "[    .    1    .    2]" 1 
       158 1 10 TYR QD   1 50 VAL QG   4.500 . 4.500 3.550 2.997 3.933     .  0 0 "[    .    1    .    2]" 1 
       159 1 10 TYR QE   1 50 VAL MG1  3.400 . 3.400 2.615 1.921 3.402 0.002 14 0 "[    .    1    .    2]" 1 
       160 1 10 TYR QE   1 50 VAL MG2  3.400 . 3.400 2.978 1.985 3.420 0.020 15 0 "[    .    1    .    2]" 1 
       161 1 11 ALA H    1 11 ALA MB   2.800 . 2.800 2.179 2.102 2.241     .  0 0 "[    .    1    .    2]" 1 
       162 1 11 ALA H    1 12 MET H    3.400 . 3.400 2.622 2.404 2.909     .  0 0 "[    .    1    .    2]" 1 
       163 1 11 ALA H    1 12 MET QB   5.000 . 5.000 4.345 4.127 4.582     .  0 0 "[    .    1    .    2]" 1 
       164 1 11 ALA MB   1 12 MET H    2.800 . 2.800 2.528 2.332 2.805 0.005 20 0 "[    .    1    .    2]" 1 
       165 1 11 ALA H    1 13 ARG H    4.500 . 4.500 3.749 3.469 3.971     .  0 0 "[    .    1    .    2]" 1 
       166 1 11 ALA HA   1 14 PHE QD   6.000 . 6.000 5.382 4.878 6.032 0.032  7 0 "[    .    1    .    2]" 1 
       167 1 11 ALA MB   1 15 GLY H    5.000 . 5.000 4.492 4.118 5.000 0.000 14 0 "[    .    1    .    2]" 1 
       168 1 11 ALA MB   1 16 GLN H    6.000 . 6.000 3.847 2.956 4.784     .  0 0 "[    .    1    .    2]" 1 
       169 1 11 ALA H    1 19 THR MG   4.500 . 4.500 4.280 3.823 4.505 0.005 17 0 "[    .    1    .    2]" 1 
       170 1 11 ALA H    1 34 ILE MD   4.500 . 4.500 4.265 3.788 4.504 0.004 19 0 "[    .    1    .    2]" 1 
       171 1 12 MET H    1 12 MET HA   2.800 . 2.800 2.854 2.817 2.887 0.087 18 0 "[    .    1    .    2]" 1 
       172 1 12 MET H    1 12 MET HG3  4.500 . 4.500 3.619 3.424 3.930     .  0 0 "[    .    1    .    2]" 1 
       173 1 12 MET H    1 12 MET HG2  4.500 . 4.500 4.266 3.741 4.510 0.010  8 0 "[    .    1    .    2]" 1 
       174 1 12 MET H    1 12 MET HB2  3.400 . 3.400 2.101 2.068 2.163     .  0 0 "[    .    1    .    2]" 1 
       175 1 12 MET H    1 12 MET HB3  3.400 . 3.400 3.310 3.262 3.354     .  0 0 "[    .    1    .    2]" 1 
       176 1 12 MET H    1 12 MET ME   4.500 . 4.500 4.023 3.025 4.503 0.003 18 0 "[    .    1    .    2]" 1 
       177 1 12 MET HA   1 12 MET HG3  3.400 . 3.400 2.641 2.040 3.374     .  0 0 "[    .    1    .    2]" 1 
       178 1 12 MET HA   1 12 MET HG2  3.400 . 3.400 2.457 2.028 3.313     .  0 0 "[    .    1    .    2]" 1 
       179 1 12 MET HA   1 12 MET QB   2.800 . 2.800 2.532 2.524 2.535     .  0 0 "[    .    1    .    2]" 1 
       180 1 12 MET HA   1 12 MET ME   4.500 . 4.500 3.912 2.568 4.475     .  0 0 "[    .    1    .    2]" 1 
       181 1 12 MET H    1 13 ARG QB   6.000 . 6.000 4.213 4.045 4.394     .  0 0 "[    .    1    .    2]" 1 
       182 1 12 MET HA   1 13 ARG H    3.400 . 3.400 3.444 3.437 3.466 0.066 20 0 "[    .    1    .    2]" 1 
       183 1 12 MET HG3  1 13 ARG H    6.000 . 6.000 5.137 4.991 5.390     .  0 0 "[    .    1    .    2]" 1 
       184 1 12 MET HG2  1 13 ARG H    6.000 . 6.000 5.123 4.987 5.381     .  0 0 "[    .    1    .    2]" 1 
       185 1 12 MET HB2  1 13 ARG H    3.400 . 3.400 3.352 3.248 3.411 0.011  2 0 "[    .    1    .    2]" 1 
       186 1 12 MET HB3  1 13 ARG H    3.400 . 3.400 3.393 3.216 3.417 0.017  8 0 "[    .    1    .    2]" 1 
       187 1 12 MET H    1 13 ARG H    6.000 . 6.000 2.434 2.260 2.607     .  0 0 "[    .    1    .    2]" 1 
       188 1 13 ARG H    1 13 ARG QB   3.400 . 3.400 2.294 2.196 2.325     .  0 0 "[    .    1    .    2]" 1 
       189 1 13 ARG H    1 13 ARG QG   4.500 . 4.500 3.995 3.870 4.094     .  0 0 "[    .    1    .    2]" 1 
       190 1 13 ARG HE   1 13 ARG QG   3.400 . 3.400 2.540 2.088 3.226     .  0 0 "[    .    1    .    2]" 1 
       191 1 13 ARG H    1 14 PHE H    2.800 . 2.800 2.694 2.555 2.799     .  0 0 "[    .    1    .    2]" 1 
       192 1 13 ARG HB2  1 14 PHE H    5.000 . 5.000 3.389 3.176 3.535     .  0 0 "[    .    1    .    2]" 1 
       193 1 13 ARG HG3  1 14 PHE H    6.000 . 6.000 4.255 3.361 4.853     .  0 0 "[    .    1    .    2]" 1 
       194 1 13 ARG HB3  1 14 PHE H    5.000 . 5.000 2.008 1.925 2.192     .  0 0 "[    .    1    .    2]" 1 
       195 1 13 ARG HG2  1 14 PHE H    6.000 . 6.000 3.823 3.221 4.737     .  0 0 "[    .    1    .    2]" 1 
       196 1 13 ARG H    1 14 PHE QD   6.000 . 6.000 4.301 4.125 4.506     .  0 0 "[    .    1    .    2]" 1 
       197 1 13 ARG HA   1 14 PHE QE   6.000 . 6.000 6.022 5.968 6.033 0.033  2 0 "[    .    1    .    2]" 1 
       198 1 13 ARG QD   1 14 PHE HZ   6.000 . 6.000 4.355 2.844 6.001 0.001 12 0 "[    .    1    .    2]" 1 
       199 1 13 ARG QG   1 14 PHE HZ   6.000 . 6.000 4.434 3.629 6.002 0.002  7 0 "[    .    1    .    2]" 1 
       200 1 13 ARG QG   1 14 PHE QD   4.500 . 4.500 3.761 3.109 4.502 0.002 16 0 "[    .    1    .    2]" 1 
       201 1 13 ARG H    1 15 GLY H    6.000 . 6.000 3.502 3.261 3.654     .  0 0 "[    .    1    .    2]" 1 
       202 1 13 ARG HA   1 15 GLY H    5.000 . 5.000 4.556 3.916 5.009 0.009  8 0 "[    .    1    .    2]" 1 
       203 1 13 ARG QB   1 15 GLY H    5.000 . 5.000 4.147 4.010 4.340     .  0 0 "[    .    1    .    2]" 1 
       204 1 14 PHE H    1 14 PHE QE   6.000 . 6.000 4.278 4.082 4.657     .  0 0 "[    .    1    .    2]" 1 
       205 1 14 PHE H    1 14 PHE QD   3.400 . 3.400 2.352 2.218 2.621     .  0 0 "[    .    1    .    2]" 1 
       206 1 14 PHE H    1 14 PHE HB3  3.400 . 3.400 3.543 3.503 3.552 0.152 12 0 "[    .    1    .    2]" 1 
       207 1 14 PHE HA   1 14 PHE QD   2.800 . 2.800 2.824 2.815 2.842 0.042  2 0 "[    .    1    .    2]" 1 
       208 1 14 PHE H    1 15 GLY H    2.800 . 2.800 2.558 2.419 2.810 0.010 19 0 "[    .    1    .    2]" 1 
       209 1 14 PHE QD   1 15 GLY H    6.000 . 6.000 4.270 3.808 4.905     .  0 0 "[    .    1    .    2]" 1 
       210 1 14 PHE HB3  1 15 GLY H    4.500 . 4.500 3.953 3.440 4.397     .  0 0 "[    .    1    .    2]" 1 
       211 1 14 PHE QD   1 18 LYS HE2  4.500 . 4.500 3.260 2.159 4.489     .  0 0 "[    .    1    .    2]" 1 
       212 1 14 PHE QD   1 18 LYS HE3  4.500 . 4.500 3.835 2.356 4.500     .  0 0 "[    .    1    .    2]" 1 
       213 1 14 PHE QD   1 18 LYS QD   3.400 . 3.400 3.003 2.238 3.403 0.003  4 0 "[    .    1    .    2]" 1 
       214 1 14 PHE QB   1 18 LYS QD   4.500 . 4.500 2.228 1.832 2.826     .  0 0 "[    .    1    .    2]" 1 
       215 1 14 PHE HZ   1 44 ILE MD   3.400 . 3.400 3.129 2.731 3.406 0.006 12 0 "[    .    1    .    2]" 1 
       216 1 14 PHE QE   1 44 ILE MD   3.400 . 3.400 3.047 2.486 3.324     .  0 0 "[    .    1    .    2]" 1 
       217 1 15 GLY H    1 16 GLN H    4.500 . 4.500 4.184 3.892 4.512 0.012 17 0 "[    .    1    .    2]" 1 
       218 1 15 GLY HA2  1 16 GLN H    3.400 . 3.400 2.272 2.160 2.465     .  0 0 "[    .    1    .    2]" 1 
       219 1 15 GLY HA3  1 16 GLN H    3.400 . 3.400 2.929 2.653 3.132     .  0 0 "[    .    1    .    2]" 1 
       220 1 16 GLN H    1 16 GLN QG   3.400 . 3.400 2.732 1.981 3.322     .  0 0 "[    .    1    .    2]" 1 
       221 1 16 GLN H    1 16 GLN QB   3.400 . 3.400 2.332 2.045 2.575     .  0 0 "[    .    1    .    2]" 1 
       222 1 16 GLN H    1 17 THR H    3.400 . 3.400 2.575 2.266 2.758     .  0 0 "[    .    1    .    2]" 1 
       223 1 16 GLN QG   1 17 THR H    6.000 . 6.000 3.927 1.988 4.572     .  0 0 "[    .    1    .    2]" 1 
       224 1 16 GLN HA   1 20 ALA H    4.500 . 4.500 4.182 3.041 4.504 0.004 20 0 "[    .    1    .    2]" 1 
       225 1 16 GLN HA   1 30 ILE MD   6.000 . 6.000 5.063 4.570 5.711     .  0 0 "[    .    1    .    2]" 1 
       226 1 16 GLN QE   1 34 ILE MD   5.000 . 5.000 3.886 2.586 4.895     .  0 0 "[    .    1    .    2]" 1 
       227 1 17 THR H    1 17 THR MG   4.500 . 4.500 3.748 3.740 3.759     .  0 0 "[    .    1    .    2]" 1 
       228 1 17 THR H    1 18 LYS H    3.400 . 3.400 2.754 2.503 2.999     .  0 0 "[    .    1    .    2]" 1 
       229 1 17 THR HB   1 18 LYS H    2.800 . 2.800 2.336 2.035 2.529     .  0 0 "[    .    1    .    2]" 1 
       230 1 17 THR HA   1 18 LYS H    4.500 . 4.500 3.561 3.547 3.572     .  0 0 "[    .    1    .    2]" 1 
       231 1 17 THR MG   1 18 LYS H    3.400 . 3.400 3.306 3.052 3.405 0.005 19 0 "[    .    1    .    2]" 1 
       232 1 17 THR H    1 18 LYS QB   6.000 . 6.000 4.460 4.183 4.685     .  0 0 "[    .    1    .    2]" 1 
       233 1 17 THR MG   1 20 ALA H    6.000 . 6.000 4.888 4.496 5.461     .  0 0 "[    .    1    .    2]" 1 
       234 1 17 THR HA   1 20 ALA H    6.000 . 6.000 3.701 3.439 4.139     .  0 0 "[    .    1    .    2]" 1 
       235 1 17 THR HA   1 20 ALA MB   5.000 . 5.000 3.286 2.730 3.837     .  0 0 "[    .    1    .    2]" 1 
       236 1 17 THR HA   1 27 GLN QG   5.000 . 5.000 2.744 1.974 4.151     .  0 0 "[    .    1    .    2]" 1 
       237 1 17 THR MG   1 27 GLN QG   6.000 . 6.000 3.861 3.215 4.739     .  0 0 "[    .    1    .    2]" 1 
       238 1 18 LYS H    1 18 LYS HD3  6.000 . 6.000 5.265 4.470 5.964     .  0 0 "[    .    1    .    2]" 1 
       239 1 18 LYS H    1 18 LYS QG   4.500 . 4.500 3.840 3.665 3.949     .  0 0 "[    .    1    .    2]" 1 
       240 1 18 LYS H    1 18 LYS HD2  6.000 . 6.000 4.889 4.575 5.464     .  0 0 "[    .    1    .    2]" 1 
       241 1 18 LYS H    1 19 THR H    5.000 . 5.000 2.662 2.496 2.827     .  0 0 "[    .    1    .    2]" 1 
       242 1 18 LYS QB   1 19 THR H    4.500 . 4.500 2.763 2.490 3.254     .  0 0 "[    .    1    .    2]" 1 
       243 1 18 LYS H    1 20 ALA H    4.500 . 4.500 4.437 4.168 4.506 0.006 14 0 "[    .    1    .    2]" 1 
       244 1 19 THR H    1 20 ALA H    3.400 . 3.400 2.703 2.318 2.827     .  0 0 "[    .    1    .    2]" 1 
       245 1 19 THR HB   1 20 ALA H    2.800 . 2.800 2.477 2.238 2.807 0.007 16 0 "[    .    1    .    2]" 1 
       246 1 19 THR MG   1 20 ALA H    4.500 . 4.500 3.739 3.192 4.027     .  0 0 "[    .    1    .    2]" 1 
       247 1 19 THR HA   1 20 ALA H    6.000 . 6.000 3.547 3.502 3.568     .  0 0 "[    .    1    .    2]" 1 
       248 1 19 THR MG   1 20 ALA HA   4.500 . 4.500 4.071 3.418 4.411     .  0 0 "[    .    1    .    2]" 1 
       249 1 19 THR HA   1 22 ASP H    4.500 . 4.500 3.676 3.324 4.280     .  0 0 "[    .    1    .    2]" 1 
       250 1 19 THR HA   1 22 ASP HB3  6.000 . 6.000 4.335 3.749 5.050     .  0 0 "[    .    1    .    2]" 1 
       251 1 19 THR HB   1 30 ILE MD   4.500 . 4.500 3.571 2.902 4.496     .  0 0 "[    .    1    .    2]" 1 
       252 1 19 THR MG   1 30 ILE MG   5.000 . 5.000 3.079 2.354 3.715     .  0 0 "[    .    1    .    2]" 1 
       253 1 19 THR MG   1 42 LEU MD2  5.000 . 5.000 3.570 1.799 4.990 0.001 11 0 "[    .    1    .    2]" 1 
       254 1 19 THR MG   1 42 LEU MD1  5.000 . 5.000 2.695 1.880 3.542     .  0 0 "[    .    1    .    2]" 1 
       255 1 20 ALA H    1 21 LYS QB   6.000 . 6.000 4.287 3.945 5.129     .  0 0 "[    .    1    .    2]" 1 
       256 1 20 ALA HA   1 21 LYS H    4.500 . 4.500 3.477 3.408 3.521     .  0 0 "[    .    1    .    2]" 1 
       257 1 20 ALA H    1 21 LYS H    5.000 . 5.000 2.524 2.284 2.743     .  0 0 "[    .    1    .    2]" 1 
       258 1 20 ALA H    1 22 ASP H    5.000 . 5.000 4.195 3.817 4.518     .  0 0 "[    .    1    .    2]" 1 
       259 1 20 ALA HA   1 23 LEU QB   3.400 . 3.400 2.941 2.488 3.405 0.005 16 0 "[    .    1    .    2]" 1 
       260 1 20 ALA HA   1 23 LEU H    4.500 . 4.500 3.632 3.161 4.067     .  0 0 "[    .    1    .    2]" 1 
       261 1 20 ALA H    1 23 LEU H    5.000 . 5.000 4.770 4.609 4.980     .  0 0 "[    .    1    .    2]" 1 
       262 1 20 ALA MB   1 25 VAL QG   5.000 . 5.000 2.422 1.904 3.276     .  0 0 "[    .    1    .    2]" 1 
       263 1 20 ALA HA   1 25 VAL QG   2.800 . 2.800 2.107 1.921 2.714     .  0 0 "[    .    1    .    2]" 1 
       264 1 20 ALA HA   1 25 VAL H    5.000 . 5.000 3.103 2.689 4.158     .  0 0 "[    .    1    .    2]" 1 
       265 1 20 ALA MB   1 26 GLN HA   5.000 . 5.000 3.052 2.336 3.677     .  0 0 "[    .    1    .    2]" 1 
       266 1 20 ALA MB   1 27 GLN QG   3.400 . 3.400 2.387 1.923 2.909     .  0 0 "[    .    1    .    2]" 1 
       267 1 20 ALA MB   1 27 GLN H    3.400 . 3.400 3.185 2.828 3.403 0.003 20 0 "[    .    1    .    2]" 1 
       268 1 20 ALA H    1 30 ILE MG   6.000 . 6.000 4.657 4.082 5.598     .  0 0 "[    .    1    .    2]" 1 
       269 1 20 ALA H    1 30 ILE MD   4.500 . 4.500 3.953 3.456 4.499     .  0 0 "[    .    1    .    2]" 1 
       270 1 20 ALA HA   1 30 ILE MD   2.800 . 2.800 2.769 2.541 2.807 0.007  1 0 "[    .    1    .    2]" 1 
       271 1 20 ALA MB   1 30 ILE MG   5.000 . 5.000 4.210 3.624 4.907     .  0 0 "[    .    1    .    2]" 1 
       272 1 20 ALA MB   1 30 ILE MD   5.000 . 5.000 2.805 2.108 3.367     .  0 0 "[    .    1    .    2]" 1 
       273 1 20 ALA MB   1 30 ILE H    6.000 . 6.000 4.330 3.989 4.669     .  0 0 "[    .    1    .    2]" 1 
       274 1 20 ALA HA   1 30 ILE QG   4.500 . 4.500 3.519 2.781 4.155     .  0 0 "[    .    1    .    2]" 1 
       275 1 21 LYS H    1 21 LYS HB3  3.400 . 3.400 3.028 2.573 3.403 0.003  1 0 "[    .    1    .    2]" 1 
       276 1 21 LYS H    1 21 LYS HB2  3.400 . 3.400 2.295 2.091 3.437 0.037 16 0 "[    .    1    .    2]" 1 
       277 1 21 LYS H    1 22 ASP H    5.000 . 5.000 2.491 2.253 2.663     .  0 0 "[    .    1    .    2]" 1 
       278 1 21 LYS H    1 24 GLY H    5.000 . 5.000 4.479 4.155 4.896     .  0 0 "[    .    1    .    2]" 1 
       279 1 22 ASP H    1 22 ASP HB2  2.800 . 2.800 2.116 2.095 2.170     .  0 0 "[    .    1    .    2]" 1 
       280 1 22 ASP H    1 22 ASP HB3  3.400 . 3.400 3.413 3.403 3.435 0.035 15 0 "[    .    1    .    2]" 1 
       281 1 22 ASP HA   1 22 ASP HB3  2.800 . 2.800 2.737 2.709 2.743     .  0 0 "[    .    1    .    2]" 1 
       282 1 22 ASP HA   1 23 LEU H    4.500 . 4.500 3.508 3.477 3.540     .  0 0 "[    .    1    .    2]" 1 
       283 1 22 ASP HB2  1 23 LEU H    3.400 . 3.400 3.056 2.914 3.176     .  0 0 "[    .    1    .    2]" 1 
       284 1 22 ASP HB3  1 23 LEU H    4.500 . 4.500 3.307 3.124 3.442     .  0 0 "[    .    1    .    2]" 1 
       285 1 22 ASP H    1 23 LEU H    5.000 . 5.000 2.523 2.287 2.737     .  0 0 "[    .    1    .    2]" 1 
       286 1 22 ASP QB   1 23 LEU QD   6.000 . 6.000 3.364 2.630 4.184     .  0 0 "[    .    1    .    2]" 1 
       287 1 22 ASP HB3  1 23 LEU QD   5.000 . 5.000 3.725 2.821 4.635     .  0 0 "[    .    1    .    2]" 1 
       288 1 22 ASP HB2  1 23 LEU QD   5.000 . 5.000 3.838 3.079 4.848     .  0 0 "[    .    1    .    2]" 1 
       289 1 22 ASP HA   1 24 GLY H    6.000 . 6.000 4.635 4.180 5.519     .  0 0 "[    .    1    .    2]" 1 
       290 1 22 ASP H    1 24 GLY H    5.000 . 5.000 4.041 3.759 4.749     .  0 0 "[    .    1    .    2]" 1 
       291 1 22 ASP H    1 50 VAL QG   4.500 . 4.500 4.464 4.029 4.533 0.033 16 0 "[    .    1    .    2]" 1 
       292 1 22 ASP HB2  1 50 VAL MG1  6.000 . 6.000 4.283 2.486 4.964     .  0 0 "[    .    1    .    2]" 1 
       293 1 22 ASP HB2  1 50 VAL MG2  6.000 . 6.000 3.139 2.698 5.067     .  0 0 "[    .    1    .    2]" 1 
       294 1 22 ASP HB3  1 50 VAL MG2  6.000 . 6.000 2.167 1.849 4.403     .  0 0 "[    .    1    .    2]" 1 
       295 1 22 ASP HB3  1 50 VAL MG1  6.000 . 6.000 3.554 1.807 4.300     .  0 0 "[    .    1    .    2]" 1 
       296 1 22 ASP HB3  1 50 VAL HB   5.000 . 5.000 2.524 1.980 4.035     .  0 0 "[    .    1    .    2]" 1 
       297 1 22 ASP HB2  1 50 VAL HB   5.000 . 5.000 3.748 3.337 5.015 0.015 15 0 "[    .    1    .    2]" 1 
       298 1 23 LEU H    1 23 LEU MD2  4.500 . 4.500 4.403 4.254 4.491     .  0 0 "[    .    1    .    2]" 1 
       299 1 23 LEU H    1 23 LEU MD1  4.500 . 4.500 3.001 2.192 3.820     .  0 0 "[    .    1    .    2]" 1 
       300 1 23 LEU HA   1 23 LEU MD1  3.400 . 3.400 3.317 3.173 3.434 0.034 11 0 "[    .    1    .    2]" 1 
       301 1 23 LEU HA   1 23 LEU MD2  3.400 . 3.400 3.260 3.019 3.419 0.019  2 0 "[    .    1    .    2]" 1 
       302 1 23 LEU HG   1 50 VAL QG   5.000 . 5.000 3.549 2.816 3.861     .  0 0 "[    .    1    .    2]" 1 
       303 1 23 LEU HG   1 50 VAL HA   5.000 . 5.000 4.969 4.663 5.047 0.047 11 0 "[    .    1    .    2]" 1 
       304 1 23 LEU MD2  1 24 GLY H    6.000 . 6.000 4.647 3.698 5.039     .  0 0 "[    .    1    .    2]" 1 
       305 1 23 LEU MD1  1 24 GLY H    6.000 . 6.000 4.466 4.035 4.971     .  0 0 "[    .    1    .    2]" 1 
       306 1 23 LEU HA   1 24 GLY H    5.000 . 5.000 3.520 3.469 3.572     .  0 0 "[    .    1    .    2]" 1 
       307 1 23 LEU H    1 24 GLY H    5.000 . 5.000 2.440 2.130 2.806     .  0 0 "[    .    1    .    2]" 1 
       308 1 23 LEU H    1 25 VAL QG   4.500 . 4.500 4.000 3.771 4.504 0.004  6 0 "[    .    1    .    2]" 1 
       309 1 23 LEU QB   1 25 VAL QG   5.000 . 5.000 2.175 1.900 2.606     .  0 0 "[    .    1    .    2]" 1 
       310 1 23 LEU HA   1 25 VAL QG   5.000 . 5.000 4.349 4.084 4.881     .  0 0 "[    .    1    .    2]" 1 
       311 1 23 LEU QB   1 33 TRP HH2  4.500 . 4.500 4.225 3.345 4.510 0.010 11 0 "[    .    1    .    2]" 1 
       312 1 23 LEU QD   1 33 TRP HZ3  4.500 . 4.500 2.830 2.170 3.593     .  0 0 "[    .    1    .    2]" 1 
       313 1 23 LEU QD   1 33 TRP HH2  6.000 . 6.000 3.085 2.257 3.406     .  0 0 "[    .    1    .    2]" 1 
       314 1 23 LEU QD   1 33 TRP HE3  6.000 . 6.000 4.589 3.903 5.393     .  0 0 "[    .    1    .    2]" 1 
       315 1 23 LEU QD   1 42 LEU HA   4.500 . 4.500 4.000 3.544 4.301     .  0 0 "[    .    1    .    2]" 1 
       316 1 23 LEU QD   1 42 LEU QD   4.500 . 4.500 2.563 1.794 3.444 0.006  4 0 "[    .    1    .    2]" 1 
       317 1 23 LEU QD   1 51 TYR HA   6.000 . 6.000 2.689 1.945 3.385     .  0 0 "[    .    1    .    2]" 1 
       318 1 23 LEU QD   1 52 ALA H    4.500 . 4.500 2.114 1.787 3.484 0.013  5 0 "[    .    1    .    2]" 1 
       319 1 24 GLY H    1 25 VAL MG2  4.500 . 4.500 3.322 2.825 3.586     .  0 0 "[    .    1    .    2]" 1 
       320 1 24 GLY H    1 25 VAL MG1  4.500 . 4.500 4.259 3.893 4.435     .  0 0 "[    .    1    .    2]" 1 
       321 1 25 VAL H    1 25 VAL MG2  3.400 . 3.400 2.086 1.943 2.417     .  0 0 "[    .    1    .    2]" 1 
       322 1 25 VAL H    1 25 VAL MG1  3.400 . 3.400 3.000 2.525 3.254     .  0 0 "[    .    1    .    2]" 1 
       323 1 25 VAL QG   1 26 GLN QB   6.000 . 6.000 4.387 4.164 4.592     .  0 0 "[    .    1    .    2]" 1 
       324 1 25 VAL HA   1 26 GLN H    3.400 . 3.400 2.600 2.574 2.618     .  0 0 "[    .    1    .    2]" 1 
       325 1 25 VAL HB   1 26 GLN H    2.800 . 2.800 1.975 1.955 2.018     .  0 0 "[    .    1    .    2]" 1 
       326 1 25 VAL MG2  1 26 GLN H    3.400 . 3.400 3.253 3.166 3.308     .  0 0 "[    .    1    .    2]" 1 
       327 1 25 VAL MG1  1 26 GLN H    3.400 . 3.400 3.392 3.348 3.404 0.004  4 0 "[    .    1    .    2]" 1 
       328 1 25 VAL HA   1 29 ALA MB   5.000 . 5.000 4.881 4.454 5.006 0.006 16 0 "[    .    1    .    2]" 1 
       329 1 25 VAL QG   1 30 ILE H    4.500 . 4.500 4.011 3.523 4.358     .  0 0 "[    .    1    .    2]" 1 
       330 1 25 VAL QG   1 30 ILE HA   6.000 . 6.000 4.622 4.062 5.063     .  0 0 "[    .    1    .    2]" 1 
       331 1 25 VAL QG   1 33 TRP HE1  6.000 . 6.000 5.349 4.740 5.736     .  0 0 "[    .    1    .    2]" 1 
       332 1 25 VAL QG   1 33 TRP HZ2  6.000 . 6.000 3.387 2.830 3.816     .  0 0 "[    .    1    .    2]" 1 
       333 1 25 VAL HB   1 33 TRP HH2  6.000 . 6.000 4.125 3.447 4.694     .  0 0 "[    .    1    .    2]" 1 
       334 1 25 VAL QG   1 33 TRP HH2  3.400 . 3.400 2.334 1.970 2.647     .  0 0 "[    .    1    .    2]" 1 
       335 1 26 GLN H    1 26 GLN QG   3.400 . 3.400 2.571 1.925 3.220     .  0 0 "[    .    1    .    2]" 1 
       336 1 26 GLN HA   1 26 GLN QG   3.400 . 3.400 2.711 2.074 3.409 0.009 18 0 "[    .    1    .    2]" 1 
       337 1 26 GLN H    1 27 GLN H    4.500 . 4.500 4.532 4.507 4.549 0.049 15 0 "[    .    1    .    2]" 1 
       338 1 26 GLN HA   1 27 GLN H    2.800 . 2.800 2.290 2.162 2.591     .  0 0 "[    .    1    .    2]" 1 
       339 1 26 GLN QG   1 27 GLN H    4.500 . 4.500 4.023 3.258 4.507 0.007 15 0 "[    .    1    .    2]" 1 
       340 1 26 GLN QB   1 27 GLN H    4.500 . 4.500 2.696 2.032 3.121     .  0 0 "[    .    1    .    2]" 1 
       341 1 26 GLN QG   1 28 SER H    4.500 . 4.500 4.019 2.209 4.512 0.012  2 0 "[    .    1    .    2]" 1 
       342 1 26 GLN H    1 29 ALA MB   3.400 . 3.400 3.227 2.879 3.405 0.005 20 0 "[    .    1    .    2]" 1 
       343 1 26 GLN HA   1 29 ALA H    6.000 . 6.000 4.835 4.588 5.158     .  0 0 "[    .    1    .    2]" 1 
       344 1 26 GLN QG   1 29 ALA H    6.000 . 6.000 4.261 1.979 5.360     .  0 0 "[    .    1    .    2]" 1 
       345 1 26 GLN QB   1 29 ALA H    4.500 . 4.500 3.203 2.650 4.053     .  0 0 "[    .    1    .    2]" 1 
       346 1 26 GLN QB   1 29 ALA MB   4.500 . 4.500 3.630 2.850 4.406     .  0 0 "[    .    1    .    2]" 1 
       347 1 26 GLN QG   1 29 ALA MB   5.000 . 5.000 4.105 2.073 4.997     .  0 0 "[    .    1    .    2]" 1 
       348 1 27 GLN H    1 27 GLN QG   3.400 . 3.400 2.320 1.956 3.028     .  0 0 "[    .    1    .    2]" 1 
       349 1 27 GLN H    1 27 GLN QB   2.800 . 2.800 2.477 2.164 2.666     .  0 0 "[    .    1    .    2]" 1 
       350 1 27 GLN H    1 28 SER H    3.400 . 3.400 2.661 2.303 2.737     .  0 0 "[    .    1    .    2]" 1 
       351 1 27 GLN HA   1 28 SER H    3.400 . 3.400 3.434 3.417 3.445 0.045 11 0 "[    .    1    .    2]" 1 
       352 1 27 GLN HB2  1 28 SER H    3.400 . 3.400 3.087 3.003 3.276     .  0 0 "[    .    1    .    2]" 1 
       353 1 27 GLN QB   1 28 SER HA   4.500 . 4.500 3.952 3.917 3.989     .  0 0 "[    .    1    .    2]" 1 
       354 1 27 GLN QG   1 28 SER H    6.000 . 6.000 4.255 3.913 4.585     .  0 0 "[    .    1    .    2]" 1 
       355 1 27 GLN HB3  1 28 SER H    6.000 . 6.000 3.989 3.730 4.166     .  0 0 "[    .    1    .    2]" 1 
       356 1 27 GLN HA   1 30 ILE H    4.500 . 4.500 3.271 3.008 3.512     .  0 0 "[    .    1    .    2]" 1 
       357 1 27 GLN HA   1 30 ILE HB   3.400 . 3.400 2.932 2.613 3.294     .  0 0 "[    .    1    .    2]" 1 
       358 1 27 GLN HA   1 30 ILE MD   4.500 . 4.500 3.363 2.107 4.240     .  0 0 "[    .    1    .    2]" 1 
       359 1 27 GLN HA   1 30 ILE MG   6.000 . 6.000 4.227 3.924 4.579     .  0 0 "[    .    1    .    2]" 1 
       360 1 28 SER H    1 28 SER HA   2.800 . 2.800 2.812 2.797 2.827 0.027 17 0 "[    .    1    .    2]" 1 
       361 1 28 SER H    1 29 ALA H    5.000 . 5.000 2.659 2.563 2.763     .  0 0 "[    .    1    .    2]" 1 
       362 1 28 SER HA   1 29 ALA H    4.500 . 4.500 3.515 3.400 3.560     .  0 0 "[    .    1    .    2]" 1 
       363 1 28 SER H    1 29 ALA MB   6.000 . 6.000 4.295 4.177 4.394     .  0 0 "[    .    1    .    2]" 1 
       364 1 28 SER H    1 30 ILE H    6.000 . 6.000 4.162 3.959 4.305     .  0 0 "[    .    1    .    2]" 1 
       365 1 28 SER HA   1 31 ASN QD   6.000 . 6.000 5.122 3.981 5.991     .  0 0 "[    .    1    .    2]" 1 
       366 1 28 SER HA   1 31 ASN QB   3.400 . 3.400 2.999 2.568 3.302     .  0 0 "[    .    1    .    2]" 1 
       367 1 28 SER H    1 31 ASN H    6.000 . 6.000 4.930 4.707 5.095     .  0 0 "[    .    1    .    2]" 1 
       368 1 28 SER HA   1 32 LYS QB   6.000 . 6.000 5.513 4.709 5.950     .  0 0 "[    .    1    .    2]" 1 
       369 1 29 ALA H    1 29 ALA MB   2.800 . 2.800 2.154 2.080 2.254     .  0 0 "[    .    1    .    2]" 1 
       370 1 29 ALA H    1 30 ILE H    3.400 . 3.400 2.568 2.171 2.835     .  0 0 "[    .    1    .    2]" 1 
       371 1 29 ALA HA   1 32 LYS QB   3.400 . 3.400 2.723 2.302 3.156     .  0 0 "[    .    1    .    2]" 1 
       372 1 29 ALA MB   1 30 ILE H    3.400 . 3.400 2.640 2.522 2.745     .  0 0 "[    .    1    .    2]" 1 
       373 1 29 ALA MB   1 30 ILE HA   4.500 . 4.500 3.770 3.699 3.834     .  0 0 "[    .    1    .    2]" 1 
       374 1 29 ALA HA   1 30 ILE H    4.500 . 4.500 3.532 3.512 3.547     .  0 0 "[    .    1    .    2]" 1 
       375 1 29 ALA H    1 31 ASN H    4.500 . 4.500 4.135 3.657 4.502 0.002 10 0 "[    .    1    .    2]" 1 
       376 1 29 ALA HA   1 32 LYS H    3.400 . 3.400 3.412 3.404 3.419 0.019  4 0 "[    .    1    .    2]" 1 
       377 1 29 ALA MB   1 32 LYS H    6.000 . 6.000 4.562 4.501 4.627     .  0 0 "[    .    1    .    2]" 1 
       378 1 29 ALA HA   1 33 TRP HE1  4.500 . 4.500 4.463 4.289 4.506 0.006  5 0 "[    .    1    .    2]" 1 
       379 1 29 ALA MB   1 33 TRP HE1  3.400 . 3.400 3.293 3.041 3.403 0.003 17 0 "[    .    1    .    2]" 1 
       380 1 29 ALA HA   1 33 TRP H    4.500 . 4.500 4.294 4.170 4.447     .  0 0 "[    .    1    .    2]" 1 
       381 1 29 ALA MB   1 33 TRP HZ2  3.400 . 3.400 2.916 2.673 3.156     .  0 0 "[    .    1    .    2]" 1 
       382 1 30 ILE H    1 30 ILE HB   2.800 . 2.800 2.564 2.382 2.684     .  0 0 "[    .    1    .    2]" 1 
       383 1 30 ILE H    1 30 ILE MG   4.500 . 4.500 3.754 3.736 3.764     .  0 0 "[    .    1    .    2]" 1 
       384 1 30 ILE H    1 30 ILE MD   4.500 . 4.500 2.419 1.859 2.826     .  0 0 "[    .    1    .    2]" 1 
       385 1 30 ILE HA   1 30 ILE HG12 4.500 . 4.500 3.400 3.228 3.647     .  0 0 "[    .    1    .    2]" 1 
       386 1 30 ILE HA   1 30 ILE HG13 4.500 . 4.500 3.205 2.357 3.757     .  0 0 "[    .    1    .    2]" 1 
       387 1 30 ILE HB   1 30 ILE MD   3.400 . 3.400 2.870 2.297 3.229     .  0 0 "[    .    1    .    2]" 1 
       388 1 30 ILE H    1 31 ASN H    3.400 . 3.400 2.687 2.563 2.817     .  0 0 "[    .    1    .    2]" 1 
       389 1 30 ILE HA   1 31 ASN H    4.500 . 4.500 3.529 3.487 3.561     .  0 0 "[    .    1    .    2]" 1 
       390 1 30 ILE MD   1 31 ASN H    4.500 . 4.500 4.246 3.857 4.505 0.005  7 0 "[    .    1    .    2]" 1 
       391 1 30 ILE MG   1 31 ASN HA   5.000 . 5.000 3.542 3.321 3.716     .  0 0 "[    .    1    .    2]" 1 
       392 1 30 ILE HA   1 32 LYS H    6.000 . 6.000 4.375 4.195 4.547     .  0 0 "[    .    1    .    2]" 1 
       393 1 30 ILE HA   1 33 TRP H    3.400 . 3.400 3.410 3.392 3.429 0.029  6 0 "[    .    1    .    2]" 1 
       394 1 30 ILE HA   1 33 TRP HE3  3.400 . 3.400 2.401 2.146 2.650     .  0 0 "[    .    1    .    2]" 1 
       395 1 30 ILE MD   1 33 TRP HE3  3.400 . 3.400 2.864 2.305 3.407 0.007 13 0 "[    .    1    .    2]" 1 
       396 1 30 ILE HA   1 33 TRP HZ3  6.000 . 6.000 3.801 3.686 3.965     .  0 0 "[    .    1    .    2]" 1 
       397 1 30 ILE MG   1 33 TRP HZ3  4.500 . 4.500 4.125 3.710 4.498     .  0 0 "[    .    1    .    2]" 1 
       398 1 30 ILE MD   1 33 TRP HZ3  3.400 . 3.400 2.351 2.072 2.712     .  0 0 "[    .    1    .    2]" 1 
       399 1 30 ILE HA   1 33 TRP HB3  6.000 . 6.000 4.079 3.810 4.363     .  0 0 "[    .    1    .    2]" 1 
       400 1 30 ILE MD   1 33 TRP HH2  4.500 . 4.500 3.215 3.004 3.483     .  0 0 "[    .    1    .    2]" 1 
       401 1 30 ILE MD   1 33 TRP HB2  6.000 . 6.000 4.359 3.967 4.754     .  0 0 "[    .    1    .    2]" 1 
       402 1 30 ILE HA   1 33 TRP HB2  3.400 . 3.400 2.611 2.375 2.874     .  0 0 "[    .    1    .    2]" 1 
       403 1 30 ILE HA   1 34 ILE MD   5.000 . 5.000 4.383 3.718 4.926     .  0 0 "[    .    1    .    2]" 1 
       404 1 31 ASN H    1 31 ASN HA   2.800 . 2.800 2.818 2.803 2.838 0.038 15 0 "[    .    1    .    2]" 1 
       405 1 31 ASN H    1 32 LYS H    2.800 . 2.800 2.628 2.566 2.676     .  0 0 "[    .    1    .    2]" 1 
       406 1 31 ASN QB   1 32 LYS H    3.400 . 3.400 2.674 2.480 2.886     .  0 0 "[    .    1    .    2]" 1 
       407 1 31 ASN H    1 33 TRP H    4.500 . 4.500 3.944 3.775 4.081     .  0 0 "[    .    1    .    2]" 1 
       408 1 31 ASN HA   1 33 TRP H    6.000 . 6.000 4.133 4.079 4.183     .  0 0 "[    .    1    .    2]" 1 
       409 1 31 ASN H    1 34 ILE H    6.000 . 6.000 5.019 4.850 5.216     .  0 0 "[    .    1    .    2]" 1 
       410 1 31 ASN HA   1 34 ILE QG   5.000 . 5.000 4.154 3.376 4.662     .  0 0 "[    .    1    .    2]" 1 
       411 1 31 ASN HA   1 34 ILE MD   5.000 . 5.000 3.560 2.771 5.003 0.003 12 0 "[    .    1    .    2]" 1 
       412 1 31 ASN HA   1 35 HIS HD2  6.000 . 6.000 6.005 5.990 6.011 0.011 18 0 "[    .    1    .    2]" 1 
       413 1 31 ASN QB   1 35 HIS HD2  6.000 . 6.000 4.508 4.016 5.785     .  0 0 "[    .    1    .    2]" 1 
       414 1 31 ASN QD   1 35 HIS HE1  6.000 . 6.000 3.573 2.334 5.763     .  0 0 "[    .    1    .    2]" 1 
       415 1 32 LYS H    1 32 LYS HA   2.800 . 2.800 2.833 2.807 2.846 0.046 10 0 "[    .    1    .    2]" 1 
       416 1 32 LYS H    1 32 LYS QD   4.500 . 4.500 3.671 1.919 4.200     .  0 0 "[    .    1    .    2]" 1 
       417 1 32 LYS H    1 32 LYS QG   3.400 . 3.400 2.587 1.984 3.438 0.038  4 0 "[    .    1    .    2]" 1 
       418 1 32 LYS QB   1 33 TRP HE1  4.500 . 4.500 4.395 4.160 4.507 0.007 13 0 "[    .    1    .    2]" 1 
       419 1 32 LYS QG   1 33 TRP HE1  6.000 . 6.000 5.947 5.793 6.027 0.027  6 0 "[    .    1    .    2]" 1 
       420 1 32 LYS H    1 33 TRP H    2.800 . 2.800 2.518 2.472 2.598     .  0 0 "[    .    1    .    2]" 1 
       421 1 32 LYS HA   1 33 TRP H    3.400 . 3.400 3.463 3.449 3.479 0.079 14 0 "[    .    1    .    2]" 1 
       422 1 32 LYS HA   1 33 TRP HD1  6.000 . 6.000 5.292 5.152 5.403     .  0 0 "[    .    1    .    2]" 1 
       423 1 32 LYS QB   1 33 TRP HD1  3.400 . 3.400 3.350 3.104 3.423 0.023  1 0 "[    .    1    .    2]" 1 
       424 1 32 LYS H    1 34 ILE H    6.000 . 6.000 4.378 4.307 4.489     .  0 0 "[    .    1    .    2]" 1 
       425 1 32 LYS HA   1 35 HIS H    3.400 . 3.400 3.375 3.282 3.409 0.009 12 0 "[    .    1    .    2]" 1 
       426 1 32 LYS HA   1 35 HIS HD2  6.000 . 6.000 3.746 3.292 5.462     .  0 0 "[    .    1    .    2]" 1 
       427 1 32 LYS HA   1 35 HIS HB3  3.400 . 3.400 3.330 3.050 3.411 0.011 14 0 "[    .    1    .    2]" 1 
       428 1 32 LYS HA   1 35 HIS HB2  3.400 . 3.400 2.086 1.988 2.208     .  0 0 "[    .    1    .    2]" 1 
       429 1 32 LYS HA   1 36 ALA H    4.500 . 4.500 4.297 3.502 4.509 0.009 12 0 "[    .    1    .    2]" 1 
       430 1 33 TRP H    1 33 TRP HE1  6.000 . 6.000 4.977 4.848 5.092     .  0 0 "[    .    1    .    2]" 1 
       431 1 33 TRP HA   1 33 TRP HE1  4.500 . 4.500 4.526 4.514 4.544 0.044  4 0 "[    .    1    .    2]" 1 
       432 1 33 TRP H    1 33 TRP HE3  4.500 . 4.500 4.594 4.581 4.608 0.108  1 0 "[    .    1    .    2]" 1 
       433 1 33 TRP H    1 33 TRP HD1  3.400 . 3.400 3.211 3.111 3.300     .  0 0 "[    .    1    .    2]" 1 
       434 1 33 TRP H    1 33 TRP HB2  2.800 . 2.800 2.242 2.213 2.281     .  0 0 "[    .    1    .    2]" 1 
       435 1 33 TRP H    1 33 TRP HB3  3.400 . 3.400 3.498 3.493 3.507 0.107  4 0 "[    .    1    .    2]" 1 
       436 1 33 TRP HB2  1 33 TRP HE3  3.400 . 3.400 2.744 2.736 2.750     .  0 0 "[    .    1    .    2]" 1 
       437 1 33 TRP HB3  1 33 TRP HE3  3.400 . 3.400 3.132 3.108 3.164     .  0 0 "[    .    1    .    2]" 1 
       438 1 33 TRP HA   1 33 TRP HD1  2.800 . 2.800 2.005 1.987 2.028     .  0 0 "[    .    1    .    2]" 1 
       439 1 33 TRP HB2  1 33 TRP HD1  3.400 . 3.400 3.634 3.631 3.640 0.240  9 0 "[    .    1    .    2]" 1 
       440 1 33 TRP HB2  1 33 TRP HZ3  6.000 . 6.000 5.096 5.088 5.102     .  0 0 "[    .    1    .    2]" 1 
       441 1 33 TRP H    1 34 ILE H    2.800 . 2.800 2.649 2.606 2.698     .  0 0 "[    .    1    .    2]" 1 
       442 1 33 TRP HA   1 34 ILE H    4.500 . 4.500 3.556 3.546 3.566     .  0 0 "[    .    1    .    2]" 1 
       443 1 33 TRP HB2  1 34 ILE H    3.400 . 3.400 2.507 2.414 2.580     .  0 0 "[    .    1    .    2]" 1 
       444 1 33 TRP HB3  1 34 ILE H    3.400 . 3.400 3.368 3.296 3.419 0.019 17 0 "[    .    1    .    2]" 1 
       445 1 33 TRP H    1 35 HIS H    4.500 . 4.500 3.707 3.616 3.788     .  0 0 "[    .    1    .    2]" 1 
       446 1 33 TRP HA   1 36 ALA H    4.500 . 4.500 4.122 3.908 4.339     .  0 0 "[    .    1    .    2]" 1 
       447 1 33 TRP HA   1 36 ALA MB   5.000 . 5.000 4.100 3.743 4.693     .  0 0 "[    .    1    .    2]" 1 
       448 1 33 TRP HE1  1 40 ILE MD   6.000 . 6.000 4.279 3.587 4.919     .  0 0 "[    .    1    .    2]" 1 
       449 1 33 TRP HE3  1 40 ILE MD   3.400 . 3.400 3.369 3.056 3.412 0.012 11 0 "[    .    1    .    2]" 1 
       450 1 33 TRP HD1  1 40 ILE MD   6.000 . 6.000 3.957 3.202 4.691     .  0 0 "[    .    1    .    2]" 1 
       451 1 33 TRP HZ3  1 40 ILE MD   4.500 . 4.500 4.278 3.917 4.506 0.006 16 0 "[    .    1    .    2]" 1 
       452 1 33 TRP HB2  1 40 ILE MD   4.500 . 4.500 3.920 3.683 4.208     .  0 0 "[    .    1    .    2]" 1 
       453 1 33 TRP HB3  1 40 ILE MD   3.400 . 3.400 2.645 2.266 2.950     .  0 0 "[    .    1    .    2]" 1 
       454 1 33 TRP HA   1 40 ILE MD   6.000 . 6.000 3.989 3.432 4.633     .  0 0 "[    .    1    .    2]" 1 
       455 1 34 ILE MG   1 35 HIS HA   5.000 . 5.000 3.943 3.801 4.093     .  0 0 "[    .    1    .    2]" 1 
       456 1 34 ILE QG   1 35 HIS H    4.500 . 4.500 3.995 3.885 4.227     .  0 0 "[    .    1    .    2]" 1 
       457 1 34 ILE H    1 35 HIS QB   6.000 . 6.000 4.095 4.019 4.144     .  0 0 "[    .    1    .    2]" 1 
       458 1 34 ILE H    1 36 ALA H    4.500 . 4.500 4.236 4.089 4.507 0.007 17 0 "[    .    1    .    2]" 1 
       459 1 35 HIS H    1 35 HIS HD2  6.000 . 6.000 5.055 4.446 5.382     .  0 0 "[    .    1    .    2]" 1 
       460 1 35 HIS H    1 35 HIS HB3  3.400 . 3.400 3.377 3.002 3.427 0.027  2 0 "[    .    1    .    2]" 1 
       461 1 35 HIS HB2  1 35 HIS HD2  3.400 . 3.400 3.185 2.882 3.425 0.025 17 0 "[    .    1    .    2]" 1 
       462 1 35 HIS H    1 35 HIS HB2  3.400 . 3.400 2.109 2.077 2.177     .  0 0 "[    .    1    .    2]" 1 
       463 1 35 HIS H    1 36 ALA H    2.800 . 2.800 2.626 2.238 2.800     .  0 0 "[    .    1    .    2]" 1 
       464 1 35 HIS HB3  1 36 ALA H    3.400 . 3.400 3.229 2.528 3.408 0.008  5 0 "[    .    1    .    2]" 1 
       465 1 35 HIS HB2  1 36 ALA H    3.400 . 3.400 3.105 2.610 3.416 0.016 17 0 "[    .    1    .    2]" 1 
       466 1 35 HIS HD2  1 36 ALA MB   6.000 . 6.000 6.013 5.920 6.034 0.034 18 0 "[    .    1    .    2]" 1 
       467 1 35 HIS HA   1 36 ALA H    3.400 . 3.400 3.473 3.453 3.523 0.123  7 0 "[    .    1    .    2]" 1 
       468 1 35 HIS H    1 37 GLY H    4.500 . 4.500 3.785 3.537 3.927     .  0 0 "[    .    1    .    2]" 1 
       469 1 36 ALA H    1 36 ALA MB   2.800 . 2.800 2.381 2.178 2.467     .  0 0 "[    .    1    .    2]" 1 
       470 1 36 ALA H    1 37 GLY H    2.800 . 2.800 2.253 1.991 2.650     .  0 0 "[    .    1    .    2]" 1 
       471 1 36 ALA HA   1 37 GLY H    3.400 . 3.400 3.298 3.198 3.426 0.026  3 0 "[    .    1    .    2]" 1 
       472 1 36 ALA MB   1 37 GLY H    3.400 . 3.400 3.248 2.983 3.416 0.016 15 0 "[    .    1    .    2]" 1 
       473 1 36 ALA H    1 38 ARG H    4.500 . 4.500 3.690 3.388 4.203     .  0 0 "[    .    1    .    2]" 1 
       474 1 37 GLY H    1 37 GLY QA   2.800 . 2.800 2.221 2.191 2.277     .  0 0 "[    .    1    .    2]" 1 
       475 1 37 GLY H    1 38 ARG H    2.800 . 2.800 2.597 2.262 2.804 0.004  1 0 "[    .    1    .    2]" 1 
       476 1 37 GLY QA   1 38 ARG H    6.000 . 6.000 2.689 2.505 2.831     .  0 0 "[    .    1    .    2]" 1 
       477 1 38 ARG HA   1 38 ARG QD   5.000 . 5.000 3.543 2.059 4.054     .  0 0 "[    .    1    .    2]" 1 
       478 1 38 ARG H    1 38 ARG QD   6.000 . 6.000 4.310 3.812 4.798     .  0 0 "[    .    1    .    2]" 1 
       479 1 38 ARG HA   1 39 LYS H    2.800 . 2.800 2.154 2.139 2.202     .  0 0 "[    .    1    .    2]" 1 
       480 1 38 ARG H    1 39 LYS H    4.500 . 4.500 4.385 4.203 4.501 0.001 12 0 "[    .    1    .    2]" 1 
       481 1 38 ARG HE   1 40 ILE MD   4.500 . 4.500 3.475 1.980 4.392     .  0 0 "[    .    1    .    2]" 1 
       482 1 38 ARG H    1 40 ILE MD   6.000 . 6.000 4.959 4.612 5.426     .  0 0 "[    .    1    .    2]" 1 
       483 1 38 ARG HA   1 40 ILE MD   6.000 . 6.000 4.871 4.560 5.077     .  0 0 "[    .    1    .    2]" 1 
       484 1 38 ARG QD   1 40 ILE MD   4.500 . 4.500 2.698 1.892 4.319     .  0 0 "[    .    1    .    2]" 1 
       485 1 38 ARG HG2  1 40 ILE MD   4.500 . 4.500 3.054 1.961 4.407     .  0 0 "[    .    1    .    2]" 1 
       486 1 38 ARG HG3  1 40 ILE MD   4.500 . 4.500 3.866 2.718 4.381     .  0 0 "[    .    1    .    2]" 1 
       487 1 38 ARG QB   1 40 ILE MD   5.000 . 5.000 2.629 2.031 3.226     .  0 0 "[    .    1    .    2]" 1 
       488 1 38 ARG HE   1 54 GLU QG   5.000 . 5.000 3.712 2.392 4.951     .  0 0 "[    .    1    .    2]" 1 
       489 1 39 LYS HA   1 40 ILE H    2.800 . 2.800 2.183 2.137 2.369     .  0 0 "[    .    1    .    2]" 1 
       490 1 39 LYS H    1 40 ILE H    6.000 . 6.000 4.348 3.931 4.570     .  0 0 "[    .    1    .    2]" 1 
       491 1 39 LYS QE   1 55 VAL QG   6.000 . 6.000 4.797 3.531 5.796     .  0 0 "[    .    1    .    2]" 1 
       492 1 39 LYS QB   1 55 VAL H    6.000 . 6.000 4.556 3.250 5.752     .  0 0 "[    .    1    .    2]" 1 
       493 1 40 ILE HB   1 40 ILE MD   3.400 . 3.400 2.453 2.389 2.515     .  0 0 "[    .    1    .    2]" 1 
       494 1 40 ILE HA   1 41 PHE H    2.800 . 2.800 2.354 2.277 2.404     .  0 0 "[    .    1    .    2]" 1 
       495 1 40 ILE MD   1 41 PHE H    4.500 . 4.500 4.522 4.514 4.530 0.030  4 0 "[    .    1    .    2]" 1 
       496 1 40 ILE MG   1 41 PHE QB   6.000 . 6.000 3.948 3.843 4.031     .  0 0 "[    .    1    .    2]" 1 
       497 1 40 ILE H    1 41 PHE H    6.000 . 6.000 4.433 4.357 4.519     .  0 0 "[    .    1    .    2]" 1 
       498 1 40 ILE HB   1 41 PHE HA   6.000 . 6.000 4.482 4.327 4.715     .  0 0 "[    .    1    .    2]" 1 
       499 1 40 ILE MG   1 41 PHE HA   4.500 . 4.500 3.465 3.339 3.729     .  0 0 "[    .    1    .    2]" 1 
       500 1 40 ILE MG   1 42 LEU H    4.500 . 4.500 4.028 3.703 4.521 0.021 15 0 "[    .    1    .    2]" 1 
       501 1 40 ILE MG   1 42 LEU HA   6.000 . 6.000 4.123 3.894 4.501     .  0 0 "[    .    1    .    2]" 1 
       502 1 40 ILE MG   1 52 ALA HA   6.000 . 6.000 3.191 2.589 3.598     .  0 0 "[    .    1    .    2]" 1 
       503 1 40 ILE MG   1 53 GLU H    3.400 . 3.400 2.904 2.334 3.384     .  0 0 "[    .    1    .    2]" 1 
       504 1 40 ILE MG   1 54 GLU H    6.000 . 6.000 4.544 3.733 4.945     .  0 0 "[    .    1    .    2]" 1 
       505 1 40 ILE MD   1 54 GLU QG   4.500 . 4.500 4.097 3.480 4.501 0.001 18 0 "[    .    1    .    2]" 1 
       506 1 40 ILE QG   1 54 GLU QG   5.000 . 5.000 3.267 2.885 3.754     .  0 0 "[    .    1    .    2]" 1 
       507 1 40 ILE MG   1 54 GLU QG   5.000 . 5.000 4.101 3.542 4.736     .  0 0 "[    .    1    .    2]" 1 
       508 1 40 ILE HA   1 55 VAL H    6.000 . 6.000 4.090 3.146 4.981     .  0 0 "[    .    1    .    2]" 1 
       509 1 40 ILE QG   1 55 VAL H    6.000 . 6.000 4.875 3.719 5.818     .  0 0 "[    .    1    .    2]" 1 
       510 1 41 PHE H    1 41 PHE QD   3.400 . 3.400 3.105 2.881 3.332     .  0 0 "[    .    1    .    2]" 1 
       511 1 41 PHE H    1 41 PHE QB   3.400 . 3.400 2.695 2.513 2.768     .  0 0 "[    .    1    .    2]" 1 
       512 1 41 PHE HA   1 41 PHE QD   3.400 . 3.400 2.955 2.746 3.140     .  0 0 "[    .    1    .    2]" 1 
       513 1 41 PHE HA   1 41 PHE QB   2.800 . 2.800 2.401 2.365 2.505     .  0 0 "[    .    1    .    2]" 1 
       514 1 41 PHE QD   1 42 LEU H    4.500 . 4.500 4.176 3.575 4.462     .  0 0 "[    .    1    .    2]" 1 
       515 1 41 PHE HA   1 42 LEU H    2.800 . 2.800 2.177 2.131 2.383     .  0 0 "[    .    1    .    2]" 1 
       516 1 41 PHE QB   1 42 LEU H    3.400 . 3.400 3.190 2.484 3.431 0.031  4 0 "[    .    1    .    2]" 1 
       517 1 41 PHE HA   1 42 LEU QD   4.500 . 4.500 3.017 2.576 3.898     .  0 0 "[    .    1    .    2]" 1 
       518 1 41 PHE H    1 53 GLU H    3.400 . 3.400 3.002 2.491 3.389     .  0 0 "[    .    1    .    2]" 1 
       519 1 41 PHE QB   1 53 GLU H    6.000 . 6.000 3.860 3.565 4.226     .  0 0 "[    .    1    .    2]" 1 
       520 1 41 PHE H    1 54 GLU H    6.000 . 6.000 5.352 5.075 5.591     .  0 0 "[    .    1    .    2]" 1 
       521 1 41 PHE H    1 55 VAL QG   4.500 . 4.500 4.299 3.856 4.508 0.008 17 0 "[    .    1    .    2]" 1 
       522 1 41 PHE QD   1 55 VAL QG   3.400 . 3.400 2.535 1.959 3.399     .  0 0 "[    .    1    .    2]" 1 
       523 1 41 PHE QB   1 55 VAL QG   4.500 . 4.500 3.517 2.960 4.163     .  0 0 "[    .    1    .    2]" 1 
       524 1 42 LEU H    1 42 LEU HG   3.400 . 3.400 3.408 2.904 3.528 0.128  7 0 "[    .    1    .    2]" 1 
       525 1 42 LEU H    1 42 LEU MD1  4.500 . 4.500 2.800 1.828 4.140     .  0 0 "[    .    1    .    2]" 1 
       526 1 42 LEU H    1 42 LEU MD2  4.500 . 4.500 2.451 1.784 4.349 0.016  3 0 "[    .    1    .    2]" 1 
       527 1 42 LEU HG   1 43 THR H    6.000 . 6.000 4.517 3.972 5.350     .  0 0 "[    .    1    .    2]" 1 
       528 1 42 LEU MD1  1 43 THR H    6.000 . 6.000 4.843 4.494 5.169     .  0 0 "[    .    1    .    2]" 1 
       529 1 42 LEU MD2  1 43 THR H    6.000 . 6.000 4.286 3.676 4.926     .  0 0 "[    .    1    .    2]" 1 
       530 1 42 LEU HA   1 43 THR HB   6.000 . 6.000 4.856 4.640 5.046     .  0 0 "[    .    1    .    2]" 1 
       531 1 42 LEU QB   1 43 THR H    6.000 . 6.000 3.021 2.572 3.615     .  0 0 "[    .    1    .    2]" 1 
       532 1 42 LEU HG   1 50 VAL HA   6.000 . 6.000 5.923 5.324 6.066 0.066 11 0 "[    .    1    .    2]" 1 
       533 1 42 LEU QD   1 50 VAL HA   6.000 . 6.000 4.861 4.259 5.313     .  0 0 "[    .    1    .    2]" 1 
       534 1 42 LEU QD   1 50 VAL MG2  5.000 . 5.000 3.692 1.775 4.823 0.025 11 0 "[    .    1    .    2]" 1 
       535 1 42 LEU QD   1 50 VAL MG1  5.000 . 5.000 2.334 1.792 3.033 0.008 18 0 "[    .    1    .    2]" 1 
       536 1 42 LEU HG   1 50 VAL QG   5.000 . 5.000 2.812 2.404 3.259     .  0 0 "[    .    1    .    2]" 1 
       537 1 42 LEU QB   1 50 VAL QG   5.000 . 5.000 1.902 1.805 2.107     .  0 0 "[    .    1    .    2]" 1 
       538 1 40 ILE QG   1 42 LEU QB   5.000 . 5.000 4.111 3.661 4.736     .  0 0 "[    .    1    .    2]" 1 
       539 1 42 LEU QD   1 52 ALA H    6.000 . 6.000 4.978 3.994 5.573     .  0 0 "[    .    1    .    2]" 1 
       540 1 42 LEU QD   1 52 ALA HA   6.000 . 6.000 3.734 3.243 4.134     .  0 0 "[    .    1    .    2]" 1 
       541 1 42 LEU QD   1 52 ALA MB   5.000 . 5.000 3.214 2.306 4.022     .  0 0 "[    .    1    .    2]" 1 
       542 1 42 LEU MD1  1 53 GLU H    6.000 . 6.000 5.261 4.308 6.010 0.010 16 0 "[    .    1    .    2]" 1 
       543 1 42 LEU MD2  1 53 GLU H    6.000 . 6.000 5.591 5.048 6.018 0.018  5 0 "[    .    1    .    2]" 1 
       544 1 43 THR H    1 43 THR HB   3.400 . 3.400 2.774 2.580 3.019     .  0 0 "[    .    1    .    2]" 1 
       545 1 43 THR HB   1 44 ILE H    4.500 . 4.500 4.147 3.913 4.348     .  0 0 "[    .    1    .    2]" 1 
       546 1 43 THR H    1 44 ILE H    4.500 . 4.500 4.301 4.079 4.507 0.007  1 0 "[    .    1    .    2]" 1 
       547 1 43 THR HA   1 44 ILE H    6.000 . 6.000 2.149 2.130 2.217     .  0 0 "[    .    1    .    2]" 1 
       548 1 43 THR H    1 50 VAL MG2  6.000 . 6.000 5.219 2.732 5.976     .  0 0 "[    .    1    .    2]" 1 
       549 1 43 THR H    1 50 VAL MG1  6.000 . 6.000 3.283 2.732 5.262     .  0 0 "[    .    1    .    2]" 1 
       550 1 43 THR H    1 51 TYR H    3.400 . 3.400 2.891 2.516 3.401 0.001 13 0 "[    .    1    .    2]" 1 
       551 1 43 THR HB   1 51 TYR H    4.500 . 4.500 3.596 3.176 4.078     .  0 0 "[    .    1    .    2]" 1 
       552 1 43 THR HB   1 51 TYR QD   4.500 . 4.500 3.556 3.296 3.809     .  0 0 "[    .    1    .    2]" 1 
       553 1 43 THR HB   1 51 TYR QE   4.500 . 4.500 2.727 2.542 2.991     .  0 0 "[    .    1    .    2]" 1 
       554 1 43 THR MG   1 51 TYR QE   3.400 . 3.400 3.081 2.407 3.400 0.000  1 0 "[    .    1    .    2]" 1 
       555 1 43 THR HB   1 51 TYR HB3  6.000 . 6.000 5.305 4.847 5.644     .  0 0 "[    .    1    .    2]" 1 
       556 1 43 THR HB   1 51 TYR HB2  6.000 . 6.000 5.628 5.157 6.004 0.004 16 0 "[    .    1    .    2]" 1 
       557 1 43 THR H    1 52 ALA MB   6.000 . 6.000 4.959 4.692 5.468     .  0 0 "[    .    1    .    2]" 1 
       558 1 44 ILE HA   1 45 ASN H    2.800 . 2.800 2.160 2.138 2.233     .  0 0 "[    .    1    .    2]" 1 
       559 1 44 ILE MG   1 45 ASN H    3.400 . 3.400 2.601 2.081 2.982     .  0 0 "[    .    1    .    2]" 1 
       560 1 44 ILE H    1 45 ASN H    6.000 . 6.000 4.463 4.317 4.600     .  0 0 "[    .    1    .    2]" 1 
       561 1 44 ILE MG   1 46 ALA HA   5.000 . 5.000 4.422 4.251 4.510     .  0 0 "[    .    1    .    2]" 1 
       562 1 44 ILE MG   1 47 ASP H    5.000 . 5.000 4.956 4.824 5.014 0.014 16 0 "[    .    1    .    2]" 1 
       563 1 44 ILE MG   1 48 GLY H    4.500 . 4.500 3.997 3.648 4.255     .  0 0 "[    .    1    .    2]" 1 
       564 1 44 ILE MG   1 48 GLY QA   4.500 . 4.500 3.567 2.900 4.097     .  0 0 "[    .    1    .    2]" 1 
       565 1 44 ILE MG   1 49 SER H    5.000 . 5.000 4.286 3.603 4.645     .  0 0 "[    .    1    .    2]" 1 
       566 1 44 ILE HA   1 50 VAL MG1  3.400 . 3.400 2.633 2.208 3.517 0.117 11 0 "[    .    1    .    2]" 1 
       567 1 44 ILE HA   1 50 VAL MG2  3.400 . 3.400 2.608 1.959 2.991     .  0 0 "[    .    1    .    2]" 1 
       568 1 44 ILE HA   1 50 VAL HA   3.400 . 3.400 2.705 2.030 2.951     .  0 0 "[    .    1    .    2]" 1 
       569 1 44 ILE MD   1 50 VAL HA   6.000 . 6.000 5.611 5.170 5.924     .  0 0 "[    .    1    .    2]" 1 
       570 1 44 ILE MG   1 50 VAL HA   6.000 . 6.000 4.217 3.705 4.498     .  0 0 "[    .    1    .    2]" 1 
       571 1 45 ASN H    1 45 ASN QD   4.500 . 4.500 3.152 1.968 4.081     .  0 0 "[    .    1    .    2]" 1 
       572 1 45 ASN HA   1 46 ALA MB   5.000 . 5.000 4.071 3.978 4.140     .  0 0 "[    .    1    .    2]" 1 
       573 1 45 ASN HB3  1 47 ASP H    4.500 . 4.500 2.635 2.136 2.914     .  0 0 "[    .    1    .    2]" 1 
       574 1 45 ASN HB2  1 47 ASP H    4.500 . 4.500 2.751 2.443 3.353     .  0 0 "[    .    1    .    2]" 1 
       575 1 45 ASN H    1 48 GLY H    4.500 . 4.500 3.935 3.557 4.210     .  0 0 "[    .    1    .    2]" 1 
       576 1 45 ASN HB2  1 48 GLY H    6.000 . 6.000 2.949 2.682 3.121     .  0 0 "[    .    1    .    2]" 1 
       577 1 45 ASN HB3  1 48 GLY H    6.000 . 6.000 3.896 2.922 4.319     .  0 0 "[    .    1    .    2]" 1 
       578 1 45 ASN H    1 49 SER H    4.500 . 4.500 3.395 2.721 3.711     .  0 0 "[    .    1    .    2]" 1 
       579 1 45 ASN HB2  1 49 SER H    4.500 . 4.500 2.309 2.045 2.663     .  0 0 "[    .    1    .    2]" 1 
       580 1 45 ASN HB3  1 49 SER H    4.500 . 4.500 3.848 2.888 4.390     .  0 0 "[    .    1    .    2]" 1 
       581 1 45 ASN HD22 1 49 SER H    5.000 . 5.000 4.914 4.628 5.012 0.012 17 0 "[    .    1    .    2]" 1 
       582 1 45 ASN HD21 1 49 SER H    5.000 . 5.000 3.371 2.966 3.619     .  0 0 "[    .    1    .    2]" 1 
       583 1 45 ASN H    1 50 VAL HA   3.400 . 3.400 3.377 3.134 3.425 0.025 10 0 "[    .    1    .    2]" 1 
       584 1 45 ASN QD   1 51 TYR QD   4.500 . 4.500 2.530 1.956 3.630     .  0 0 "[    .    1    .    2]" 1 
       585 1 45 ASN QD   1 51 TYR QE   6.000 . 6.000 3.117 2.174 3.639     .  0 0 "[    .    1    .    2]" 1 
       586 1 45 ASN H    1 51 TYR H    6.000 . 6.000 5.006 4.641 5.295     .  0 0 "[    .    1    .    2]" 1 
       587 1 46 ALA H    1 46 ALA MB   2.800 . 2.800 2.205 2.100 2.298     .  0 0 "[    .    1    .    2]" 1 
       588 1 46 ALA H    1 47 ASP H    3.400 . 3.400 2.583 2.507 2.707     .  0 0 "[    .    1    .    2]" 1 
       589 1 46 ALA MB   1 47 ASP H    3.400 . 3.400 3.288 2.957 3.414 0.014 17 0 "[    .    1    .    2]" 1 
       590 1 46 ALA MB   1 47 ASP HA   4.500 . 4.500 4.040 3.889 4.114     .  0 0 "[    .    1    .    2]" 1 
       591 1 46 ALA H    1 48 GLY H    4.500 . 4.500 4.213 4.104 4.285     .  0 0 "[    .    1    .    2]" 1 
       592 1 46 ALA MB   1 48 GLY H    5.000 . 5.000 4.671 4.499 4.767     .  0 0 "[    .    1    .    2]" 1 
       593 1 46 ALA HA   1 48 GLY H    4.500 . 4.500 3.974 3.834 4.192     .  0 0 "[    .    1    .    2]" 1 
       594 1 46 ALA HA   1 48 GLY QA   6.000 . 6.000 5.076 4.875 5.233     .  0 0 "[    .    1    .    2]" 1 
       595 1 46 ALA MB   1 49 SER H    6.000 . 6.000 5.935 5.783 6.017 0.017 17 0 "[    .    1    .    2]" 1 
       596 1 47 ASP H    1 47 ASP HB2  3.400 . 3.400 3.465 3.445 3.548 0.148 11 0 "[    .    1    .    2]" 1 
       597 1 47 ASP H    1 47 ASP HB3  3.400 . 3.400 3.310 2.742 3.422 0.022 14 0 "[    .    1    .    2]" 1 
       598 1 47 ASP HA   1 47 ASP HB2  2.800 . 2.800 2.703 2.504 2.737     .  0 0 "[    .    1    .    2]" 1 
       599 1 47 ASP HA   1 47 ASP HB3  2.800 . 2.800 2.273 2.255 2.393     .  0 0 "[    .    1    .    2]" 1 
       600 1 47 ASP H    1 48 GLY H    2.800 . 2.800 2.116 2.007 2.397     .  0 0 "[    .    1    .    2]" 1 
       601 1 47 ASP HA   1 48 GLY H    3.400 . 3.400 3.421 3.400 3.445 0.045 16 0 "[    .    1    .    2]" 1 
       602 1 47 ASP HB2  1 48 GLY H    4.500 . 4.500 3.687 3.558 3.906     .  0 0 "[    .    1    .    2]" 1 
       603 1 47 ASP HB3  1 48 GLY H    4.500 . 4.500 4.378 4.175 4.443     .  0 0 "[    .    1    .    2]" 1 
       604 1 47 ASP H    1 48 GLY QA   6.000 . 6.000 4.157 4.062 4.384     .  0 0 "[    .    1    .    2]" 1 
       605 1 47 ASP H    1 49 SER H    4.500 . 4.500 3.296 3.160 3.624     .  0 0 "[    .    1    .    2]" 1 
       606 1 47 ASP HA   1 49 SER H    6.000 . 6.000 4.850 4.803 5.015     .  0 0 "[    .    1    .    2]" 1 
       607 1 47 ASP HB2  1 49 SER H    4.500 . 4.500 3.864 3.756 4.502 0.002 11 0 "[    .    1    .    2]" 1 
       608 1 47 ASP HB3  1 49 SER H    5.000 . 5.000 5.017 5.002 5.032 0.032 15 0 "[    .    1    .    2]" 1 
       609 1 48 GLY H    1 48 GLY QA   2.800 . 2.800 2.334 2.303 2.355     .  0 0 "[    .    1    .    2]" 1 
       610 1 48 GLY H    1 49 SER H    2.800 . 2.800 2.026 1.956 2.086     .  0 0 "[    .    1    .    2]" 1 
       611 1 48 GLY QA   1 49 SER H    4.500 . 4.500 2.905 2.850 2.924     .  0 0 "[    .    1    .    2]" 1 
       612 1 48 GLY H    1 49 SER QB   4.500 . 4.500 3.967 3.836 4.514 0.014 15 0 "[    .    1    .    2]" 1 
       613 1 49 SER HA   1 49 SER HB3  2.800 . 2.800 2.805 2.401 2.848 0.048  5 0 "[    .    1    .    2]" 1 
       614 1 49 SER HA   1 49 SER HB2  2.800 . 2.800 2.799 2.354 2.844 0.044  1 0 "[    .    1    .    2]" 1 
       615 1 49 SER HA   1 50 VAL H    2.800 . 2.800 2.279 2.123 2.491     .  0 0 "[    .    1    .    2]" 1 
       616 1 49 SER HB3  1 50 VAL H    4.500 . 4.500 3.299 2.596 4.482     .  0 0 "[    .    1    .    2]" 1 
       617 1 49 SER HB2  1 50 VAL H    4.500 . 4.500 4.146 2.734 4.521 0.021 11 0 "[    .    1    .    2]" 1 
       618 1 49 SER H    1 50 VAL MG1  6.000 . 6.000 5.923 5.034 6.033 0.033  7 0 "[    .    1    .    2]" 1 
       619 1 49 SER H    1 50 VAL MG2  6.000 . 6.000 4.371 3.945 6.055 0.055 11 0 "[    .    1    .    2]" 1 
       620 1 50 VAL H    1 50 VAL HB   3.400 . 3.400 3.039 2.810 3.225     .  0 0 "[    .    1    .    2]" 1 
       621 1 50 VAL H    1 50 VAL MG1  4.500 . 4.500 3.777 1.966 4.027     .  0 0 "[    .    1    .    2]" 1 
       622 1 50 VAL H    1 50 VAL MG2  4.500 . 4.500 2.652 2.102 3.867     .  0 0 "[    .    1    .    2]" 1 
       623 1 50 VAL HA   1 50 VAL MG1  3.400 . 3.400 2.257 2.037 3.190     .  0 0 "[    .    1    .    2]" 1 
       624 1 50 VAL HA   1 50 VAL MG2  3.400 . 3.400 2.595 2.282 2.740     .  0 0 "[    .    1    .    2]" 1 
       625 1 50 VAL H    1 51 TYR H    6.000 . 6.000 4.218 3.814 4.509     .  0 0 "[    .    1    .    2]" 1 
       626 1 50 VAL HA   1 51 TYR H    2.800 . 2.800 2.181 2.126 2.287     .  0 0 "[    .    1    .    2]" 1 
       627 1 50 VAL MG1  1 51 TYR H    4.500 . 4.500 2.792 2.089 4.173     .  0 0 "[    .    1    .    2]" 1 
       628 1 50 VAL MG2  1 51 TYR H    4.500 . 4.500 4.103 1.971 4.454     .  0 0 "[    .    1    .    2]" 1 
       629 1 50 VAL HA   1 51 TYR QB   6.000 . 6.000 4.355 4.219 4.511     .  0 0 "[    .    1    .    2]" 1 
       630 1 50 VAL MG1  1 51 TYR HA   6.000 . 6.000 4.106 3.803 4.660     .  0 0 "[    .    1    .    2]" 1 
       631 1 50 VAL MG2  1 51 TYR HA   6.000 . 6.000 5.303 3.776 5.521     .  0 0 "[    .    1    .    2]" 1 
       632 1 51 TYR H    1 51 TYR QB   3.400 . 3.400 2.930 2.645 3.112     .  0 0 "[    .    1    .    2]" 1 
       633 1 51 TYR HB2  1 51 TYR QE   4.500 . 4.500 4.435 4.398 4.456     .  0 0 "[    .    1    .    2]" 1 
       634 1 51 TYR H    1 51 TYR QD   4.500 . 4.500 2.876 2.551 3.155     .  0 0 "[    .    1    .    2]" 1 
       635 1 51 TYR HA   1 51 TYR HB2  2.800 . 2.800 2.433 2.392 2.485     .  0 0 "[    .    1    .    2]" 1 
       636 1 51 TYR HA   1 51 TYR HB3  2.800 . 2.800 2.472 2.421 2.519     .  0 0 "[    .    1    .    2]" 1 
       637 1 51 TYR QD   1 52 ALA H    4.500 . 4.500 3.708 2.408 4.254     .  0 0 "[    .    1    .    2]" 1 
       638 1 51 TYR HA   1 52 ALA H    3.400 . 3.400 2.219 2.149 2.674     .  0 0 "[    .    1    .    2]" 1 
       639 1 51 TYR HB3  1 52 ALA H    5.000 . 5.000 4.105 3.542 4.247     .  0 0 "[    .    1    .    2]" 1 
       640 1 51 TYR HB2  1 52 ALA H    5.000 . 5.000 3.020 1.998 3.306     .  0 0 "[    .    1    .    2]" 1 
       641 1 51 TYR QD   1 53 GLU QG   4.500 . 4.500 3.197 2.032 4.461     .  0 0 "[    .    1    .    2]" 1 
       642 1 51 TYR QD   1 53 GLU HB2  6.000 . 6.000 4.274 3.413 5.063     .  0 0 "[    .    1    .    2]" 1 
       643 1 51 TYR QE   1 53 GLU HA   6.000 . 6.000 4.862 4.346 5.549     .  0 0 "[    .    1    .    2]" 1 
       644 1 51 TYR QE   1 53 GLU QG   3.400 . 3.400 2.635 1.942 3.404 0.004 13 0 "[    .    1    .    2]" 1 
       645 1 51 TYR QE   1 53 GLU HB2  4.500 . 4.500 3.807 2.617 4.504 0.004  6 0 "[    .    1    .    2]" 1 
       646 1 51 TYR QE   1 53 GLU HB3  4.500 . 4.500 3.596 2.296 4.509 0.009  7 0 "[    .    1    .    2]" 1 
       647 1 51 TYR QD   1 53 GLU HB3  6.000 . 6.000 3.968 2.595 5.098     .  0 0 "[    .    1    .    2]" 1 
       648 1 52 ALA H    1 52 ALA MB   2.800 . 2.800 2.212 2.115 2.494     .  0 0 "[    .    1    .    2]" 1 
       649 1 52 ALA MB   1 53 GLU H    3.400 . 3.400 3.081 2.460 3.399     .  0 0 "[    .    1    .    2]" 1 
       650 1 53 GLU H    1 53 GLU QG   3.400 . 3.400 2.964 2.277 3.419 0.019  7 0 "[    .    1    .    2]" 1 
       651 1 53 GLU QG   1 54 GLU H    3.400 . 3.400 3.384 3.180 3.412 0.012  5 0 "[    .    1    .    2]" 1 
       652 1 53 GLU HB3  1 54 GLU H    6.000 . 6.000 3.392 2.391 3.851     .  0 0 "[    .    1    .    2]" 1 
       653 1 53 GLU HB2  1 54 GLU H    6.000 . 6.000 3.260 2.074 4.465     .  0 0 "[    .    1    .    2]" 1 
       654 1 53 GLU HA   1 54 GLU H    2.800 . 2.800 2.368 2.144 2.609     .  0 0 "[    .    1    .    2]" 1 
       655 1 54 GLU H    1 55 VAL H    4.500 . 4.500 4.448 4.123 4.518 0.018  7 0 "[    .    1    .    2]" 1 
       656 1 54 GLU H    1 55 VAL QG   6.000 . 6.000 4.550 3.979 5.444     .  0 0 "[    .    1    .    2]" 1 
       657 1 54 GLU HA   1 55 VAL H    4.500 . 4.500 2.234 2.136 2.575     .  0 0 "[    .    1    .    2]" 1 
       658 1 54 GLU QG   1 55 VAL H    6.000 . 6.000 2.590 2.067 3.462     .  0 0 "[    .    1    .    2]" 1 
       659 1 55 VAL H    1 55 VAL QG   2.800 . 2.800 2.387 1.969 2.791     .  0 0 "[    .    1    .    2]" 1 
       660 1 55 VAL HA   1 55 VAL QG   2.800 . 2.800 2.126 2.038 2.270     .  0 0 "[    .    1    .    2]" 1 
       661 1 55 VAL HA   1 56 LYS H    2.800 . 2.800 2.260 2.153 2.376     .  0 0 "[    .    1    .    2]" 1 
       662 1 55 VAL QG   1 56 LYS H    3.400 . 3.400 2.680 1.897 3.410 0.010 19 0 "[    .    1    .    2]" 1 
       663 1 56 LYS HA   1 56 LYS QB   2.800 . 2.800 2.381 2.169 2.516     .  0 0 "[    .    1    .    2]" 1 
       664 1 56 LYS H    1 57 PRO QD   6.000 . 6.000 3.998 2.988 4.410     .  0 0 "[    .    1    .    2]" 1 
       665 1 56 LYS HA   1 57 PRO HD2  2.800 . 2.800 2.260 1.978 2.805 0.005  7 0 "[    .    1    .    2]" 1 
       666 1 56 LYS HA   1 57 PRO HD3  2.800 . 2.800 2.392 2.145 2.801 0.001  8 0 "[    .    1    .    2]" 1 
       667 1 57 PRO HA   1 58 ASP H    2.800 . 2.800 2.326 2.146 2.755     .  0 0 "[    .    1    .    2]" 1 
       668 1 57 PRO QB   1 58 ASP H    3.400 . 3.400 2.826 1.969 3.416 0.016 12 0 "[    .    1    .    2]" 1 
       669 1 58 ASP H    1 58 ASP HB2  3.400 . 3.400 2.671 2.122 3.529 0.129  7 0 "[    .    1    .    2]" 1 
       670 1 58 ASP H    1 58 ASP HB3  3.400 . 3.400 3.190 2.695 3.531 0.131 15 0 "[    .    1    .    2]" 1 
       671 1 58 ASP HB2  1 60 SER H    6.000 . 6.000 5.519 4.020 6.039 0.039 15 0 "[    .    1    .    2]" 1 
       672 1 58 ASP HB3  1 60 SER H    6.000 . 6.000 4.453 3.488 6.045 0.045 15 0 "[    .    1    .    2]" 1 
       673 1 59 PRO HA   1 60 SER H    2.800 . 2.800 2.461 2.265 2.869 0.069 15 0 "[    .    1    .    2]" 1 
       674 1 59 PRO QB   1 60 SER H    4.500 . 4.500 3.800 1.942 3.999     .  0 0 "[    .    1    .    2]" 1 
       675 1 60 SER H    1 61 ASN H    3.400 . 3.400 2.760 1.999 3.418 0.018 17 0 "[    .    1    .    2]" 1 
       676 1 60 SER HB2  1 61 ASN H    6.000 . 6.000 3.829 1.997 4.651     .  0 0 "[    .    1    .    2]" 1 
       677 1 60 SER HB3  1 61 ASN H    6.000 . 6.000 3.775 2.208 4.653     .  0 0 "[    .    1    .    2]" 1 
       678 1 61 ASN HA   1 62 LYS H    2.800 . 2.800 2.346 2.140 2.762     .  0 0 "[    .    1    .    2]" 1 
       679 1 61 ASN HB3  1 62 LYS H    6.000 . 6.000 3.508 2.263 4.654     .  0 0 "[    .    1    .    2]" 1 
       680 1 61 ASN HB2  1 62 LYS H    6.000 . 6.000 4.073 2.404 4.675     .  0 0 "[    .    1    .    2]" 1 
       681 1 62 LYS HA   1 63 LYS H    6.000 . 6.000 2.905 2.139 3.576     .  0 0 "[    .    1    .    2]" 1 
       682 1 63 LYS HA   1 64 THR H    6.000 . 6.000 2.447 2.139 3.550     .  0 0 "[    .    1    .    2]" 1 
       683 1 64 THR H    1 64 THR MG   4.500 . 4.500 3.125 2.024 4.016     .  0 0 "[    .    1    .    2]" 1 
       684 1 64 THR HA   1 65 THR H    2.800 . 2.800 2.309 2.140 2.664     .  0 0 "[    .    1    .    2]" 1 
       685 1 64 THR HB   1 65 THR H    6.000 . 6.000 3.762 2.535 4.598     .  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              13
    _Distance_constraint_stats_list.Viol_count                    51
    _Distance_constraint_stats_list.Viol_total                    11.295
    _Distance_constraint_stats_list.Viol_max                      0.028
    _Distance_constraint_stats_list.Viol_rms                      0.0053
    _Distance_constraint_stats_list.Viol_average_all_restraints   0.0022
    _Distance_constraint_stats_list.Viol_average_violations_only  0.0111
    _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  3 GLN 0.225 0.028  9 0 "[    .    1    .    2]" 
       1  5 ILE 0.068 0.024 11 0 "[    .    1    .    2]" 
       1 29 ALA 0.000 0.000  . 0 "[    .    1    .    2]" 
       1 33 TRP 0.000 0.000  . 0 "[    .    1    .    2]" 
       1 41 PHE 0.035 0.008  7 0 "[    .    1    .    2]" 
       1 42 LEU 0.068 0.024 11 0 "[    .    1    .    2]" 
       1 43 THR 0.227 0.027 11 0 "[    .    1    .    2]" 
       1 44 ILE 0.225 0.028  9 0 "[    .    1    .    2]" 
       1 45 ASN 0.011 0.011 15 0 "[    .    1    .    2]" 
       1 49 SER 0.011 0.011 15 0 "[    .    1    .    2]" 
       1 51 TYR 0.227 0.027 11 0 "[    .    1    .    2]" 
       1 53 GLU 0.035 0.008  7 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 41 PHE H 1 53 GLU O 2.500 . 2.500 2.384 2.040 2.508 0.008  7 0 "[    .    1    .    2]" 2 
        2 1 41 PHE N 1 53 GLU O 3.500 . 3.500 3.315 2.998 3.480     .  0 0 "[    .    1    .    2]" 2 
        3 1  5 ILE O 1 42 LEU H 2.500 . 2.500 2.276 1.915 2.524 0.024 11 0 "[    .    1    .    2]" 2 
        4 1  5 ILE O 1 42 LEU N 3.500 . 3.500 3.027 2.736 3.178     .  0 0 "[    .    1    .    2]" 2 
        5 1 43 THR H 1 51 TYR O 2.500 . 2.500 2.065 1.833 2.367     .  0 0 "[    .    1    .    2]" 2 
        6 1 43 THR N 1 51 TYR O 3.500 . 3.500 2.969 2.683 3.262     .  0 0 "[    .    1    .    2]" 2 
        7 1  3 GLN O 1 44 ILE H 2.500 . 2.500 2.511 2.503 2.528 0.028  9 0 "[    .    1    .    2]" 2 
        8 1  3 GLN O 1 44 ILE N 3.500 . 3.500 3.401 3.311 3.430     .  0 0 "[    .    1    .    2]" 2 
        9 1 45 ASN N 1 49 SER O 3.500 . 3.500 2.923 2.591 3.511 0.011 15 0 "[    .    1    .    2]" 2 
       10 1 43 THR O 1 51 TYR H 2.500 . 2.500 2.500 2.373 2.527 0.027 11 0 "[    .    1    .    2]" 2 
       11 1 43 THR O 1 51 TYR N 3.500 . 3.500 3.399 3.287 3.463     .  0 0 "[    .    1    .    2]" 2 
       12 1 29 ALA O 1 33 TRP H 2.500 . 2.500 2.132 2.035 2.292     .  0 0 "[    .    1    .    2]" 2 
       13 1 29 ALA O 1 33 TRP N 3.500 . 3.500 2.924 2.822 3.109     .  0 0 "[    .    1    .    2]" 2 
    stop_

save_



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