NMR Restraints Grid

Result table
 (Save to zip file containing files for each block)

image mrblock_id pdb_id cing stage program type subtype subsubtype
469096 1ac0 cing 4-filtered-FRED Wattos check violation distance


data_1ac0


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              674
    _Distance_constraint_stats_list.Viol_count                    171
    _Distance_constraint_stats_list.Viol_total                    35.716
    _Distance_constraint_stats_list.Viol_max                      1.562
    _Distance_constraint_stats_list.Viol_rms                      0.1558
    _Distance_constraint_stats_list.Viol_average_all_restraints   0.0530
    _Distance_constraint_stats_list.Viol_average_violations_only  0.2089
    _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 CYS 0.003 0.003 1 0 "[ ]" 
       1   2 THR 0.003 0.003 1 0 "[ ]" 
       1   3 THR 0.000 0.000 . 0 "[ ]" 
       1   5 THR 0.000 0.000 . 0 "[ ]" 
       1   6 ALA 0.007 0.007 1 0 "[ ]" 
       1   7 VAL 0.934 0.282 1 0 "[ ]" 
       1   8 ALA 0.072 0.072 1 0 "[ ]" 
       1   9 VAL 1.428 0.373 1 0 "[ ]" 
       1  10 THR 0.072 0.072 1 0 "[ ]" 
       1  11 PHE 0.934 0.208 1 0 "[ ]" 
       1  12 ASP 0.268 0.152 1 0 "[ ]" 
       1  13 LEU 0.926 0.253 1 0 "[ ]" 
       1  14 THR 0.356 0.247 1 0 "[ ]" 
       1  15 ALA 0.902 0.413 1 0 "[ ]" 
       1  16 THR 1.222 0.608 1 1  [+]  
       1  17 THR 0.201 0.109 1 0 "[ ]" 
       1  18 THR 0.435 0.296 1 0 "[ ]" 
       1  19 TYR 0.576 0.235 1 0 "[ ]" 
       1  20 GLY 0.000 0.000 . 0 "[ ]" 
       1  21 GLU 0.009 0.009 1 0 "[ ]" 
       1  22 ASN 1.411 0.965 1 1  [+]  
       1  23 ILE 2.994 0.921 1 1  [+]  
       1  24 TYR 9.347 1.562 1 1  [+]  
       1  25 LEU 0.037 0.034 1 0 "[ ]" 
       1  26 VAL 0.558 0.134 1 0 "[ ]" 
       1  27 GLY 0.189 0.127 1 0 "[ ]" 
       1  28 SER 0.794 0.552 1 1  [+]  
       1  29 ILE 1.575 0.588 1 1  [+]  
       1  30 SER 0.302 0.302 1 0 "[ ]" 
       1  31 GLN 0.325 0.325 1 0 "[ ]" 
       1  32 LEU 1.089 0.588 1 1  [+]  
       1  33 GLY 0.748 0.343 1 0 "[ ]" 
       1  34 ASP 0.356 0.302 1 0 "[ ]" 
       1  35 TRP 1.358 0.552 1 1  [+]  
       1  36 GLU 0.441 0.160 1 0 "[ ]" 
       1  37 THR 0.972 0.343 1 0 "[ ]" 
       1  38 SER 0.164 0.140 1 0 "[ ]" 
       1  39 ASP 0.051 0.051 1 0 "[ ]" 
       1  40 GLY 0.259 0.208 1 0 "[ ]" 
       1  41 ILE 1.926 1.381 1 1  [+]  
       1  42 ALA 2.882 1.562 1 1  [+]  
       1  43 LEU 1.467 1.466 1 1  [+]  
       1  44 SER 0.249 0.144 1 0 "[ ]" 
       1  45 ALA 0.497 0.394 1 0 "[ ]" 
       1  46 ASP 0.000 0.000 . 0 "[ ]" 
       1  47 LYS 0.023 0.023 1 0 "[ ]" 
       1  48 TYR 2.004 0.694 1 1  [+]  
       1  49 THR 0.826 0.365 1 0 "[ ]" 
       1  50 SER 0.889 0.365 1 0 "[ ]" 
       1  51 SER 0.609 0.313 1 0 "[ ]" 
       1  52 ASP 0.393 0.185 1 0 "[ ]" 
       1  53 PRO 0.499 0.185 1 0 "[ ]" 
       1  54 LEU 0.373 0.282 1 0 "[ ]" 
       1  55 TRP 2.658 0.694 1 1  [+]  
       1  56 TYR 1.547 0.612 1 1  [+]  
       1  57 VAL 0.116 0.116 1 0 "[ ]" 
       1  58 THR 0.216 0.144 1 0 "[ ]" 
       1  59 VAL 0.079 0.051 1 0 "[ ]" 
       1  60 THR 0.058 0.051 1 0 "[ ]" 
       1  61 LEU 0.979 0.552 1 1  [+]  
       1  62 PRO 0.123 0.111 1 0 "[ ]" 
       1  63 ALA 0.000 0.000 . 0 "[ ]" 
       1  64 GLY 0.000 0.000 . 0 "[ ]" 
       1  65 GLU 0.067 0.041 1 0 "[ ]" 
       1  66 SER 0.347 0.281 1 0 "[ ]" 
       1  67 PHE 0.148 0.148 1 0 "[ ]" 
       1  68 GLU 0.237 0.161 1 0 "[ ]" 
       1  69 TYR 0.404 0.281 1 0 "[ ]" 
       1  70 LYS 0.000 0.000 . 0 "[ ]" 
       1  71 PHE 0.882 0.568 1 1  [+]  
       1  72 ILE 2.110 0.568 1 1  [+]  
       1  73 ARG 0.013 0.013 1 0 "[ ]" 
       1  74 ILE 1.388 0.394 1 0 "[ ]" 
       1  75 GLU 0.009 0.009 1 0 "[ ]" 
       1  76 SER 0.132 0.087 1 0 "[ ]" 
       1  77 ASP 0.497 0.352 1 0 "[ ]" 
       1  78 ASP 0.164 0.112 1 0 "[ ]" 
       1  79 SER 0.254 0.171 1 0 "[ ]" 
       1  80 VAL 0.743 0.361 1 0 "[ ]" 
       1  81 GLU 0.514 0.419 1 0 "[ ]" 
       1  82 TRP 1.802 0.419 1 0 "[ ]" 
       1  83 GLU 0.103 0.072 1 0 "[ ]" 
       1  84 SER 0.000 0.000 . 0 "[ ]" 
       1  85 ASP 0.000 0.000 . 0 "[ ]" 
       1  86 PRO 0.189 0.189 1 0 "[ ]" 
       1  87 ASN 0.000 0.000 . 0 "[ ]" 
       1  88 ARG 0.000 0.000 . 0 "[ ]" 
       1  89 GLU 0.000 0.000 . 0 "[ ]" 
       1  90 TYR 1.426 0.492 1 0 "[ ]" 
       1  91 THR 0.000 0.000 . 0 "[ ]" 
       1  92 VAL 1.293 0.282 1 0 "[ ]" 
       1  93 PRO 0.000 0.000 . 0 "[ ]" 
       1  94 GLN 0.000 0.000 . 0 "[ ]" 
       1  98 THR 0.000 0.000 . 0 "[ ]" 
       1  99 SER 0.000 0.000 . 0 "[ ]" 
       1 100 THR 0.262 0.222 1 0 "[ ]" 
       1 101 ALA 0.265 0.244 1 0 "[ ]" 
       1 102 THR 0.348 0.327 1 0 "[ ]" 
       1 103 VAL 1.859 0.373 1 0 "[ ]" 
       1 104 THR 0.412 0.412 1 0 "[ ]" 
       1 105 ASP 0.515 0.412 1 0 "[ ]" 
       1 106 THR 0.131 0.088 1 0 "[ ]" 
       1 107 TRP 1.036 0.253 1 0 "[ ]" 
       1 108 ARG 0.362 0.189 1 0 "[ ]" 
    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   5 THR HA  1   6 ALA H   3.600 . 4.400 2.805 2.805 2.805     . 0 0 "[ ]" 1 
         2 1   5 THR MG  1   6 ALA H   5.000 . 5.800 4.262 4.262 4.262     . 0 0 "[ ]" 1 
         3 1   6 ALA HA  1   7 VAL H   3.600 . 4.400 2.242 2.242 2.242     . 0 0 "[ ]" 1 
         4 1   6 ALA MB  1   7 VAL H   3.600 . 4.400 3.066 3.066 3.066     . 0 0 "[ ]" 1 
         5 1   7 VAL HA  1   8 ALA H   3.000 . 3.500 2.305 2.305 2.305     . 0 0 "[ ]" 1 
         6 1   7 VAL MG1 1   8 ALA H   5.000 . 5.800 3.320 3.320 3.320     . 0 0 "[ ]" 1 
         7 1   8 ALA HA  1   9 VAL H   2.600 . 3.000 2.237 2.237 2.237     . 0 0 "[ ]" 1 
         8 1   8 ALA MB  1   9 VAL H   3.600 . 4.400 3.429 3.429 3.429     . 0 0 "[ ]" 1 
         9 1   9 VAL HA  1  10 THR H   3.000 . 3.500 2.250 2.250 2.250     . 0 0 "[ ]" 1 
        10 1   9 VAL MG1 1  10 THR H   3.600 . 4.400 2.688 2.688 2.688     . 0 0 "[ ]" 1 
        11 1   9 VAL MG2 1  10 THR H   3.600 . 4.400 4.388 4.388 4.388     . 0 0 "[ ]" 1 
        12 1  10 THR HA  1  11 PHE H   5.000 . 5.800 2.176 2.176 2.176     . 0 0 "[ ]" 1 
        13 1  10 THR MG  1  11 PHE H   5.000 . 5.800 3.575 3.575 3.575     . 0 0 "[ ]" 1 
        14 1  11 PHE HA  1  12 ASP H   5.000 . 5.800 2.273 2.273 2.273     . 0 0 "[ ]" 1 
        15 1  11 PHE QB  1  12 ASP H   5.000 . 5.800 2.805 2.805 2.805     . 0 0 "[ ]" 1 
        16 1  12 ASP HA  1  13 LEU H   3.600 . 4.400 2.227 2.227 2.227     . 0 0 "[ ]" 1 
        17 1  12 ASP HB3 1  13 LEU H   5.000 . 5.800 3.852 3.852 3.852     . 0 0 "[ ]" 1 
        18 1  12 ASP HB2 1  13 LEU H   5.000 . 5.800 4.580 4.580 4.580     . 0 0 "[ ]" 1 
        19 1  13 LEU HA  1  14 THR H   3.600 . 4.400 2.172 2.172 2.172     . 0 0 "[ ]" 1 
        20 1  13 LEU QD  1  14 THR H   3.600 . 4.400 2.374 2.374 2.374     . 0 0 "[ ]" 1 
        21 1  14 THR HA  1  15 ALA H   5.000 . 5.800 2.145 2.145 2.145     . 0 0 "[ ]" 1 
        22 1  14 THR MG  1  15 ALA H   3.600 . 4.400 2.930 2.930 2.930     . 0 0 "[ ]" 1 
        23 1  15 ALA HA  1  16 THR H   2.400 . 2.700 3.113 3.113 3.113 0.413 1 0 "[ ]" 1 
        24 1  15 ALA MB  1  16 THR H   5.000 . 5.800 1.802 1.802 1.802 0.098 1 0 "[ ]" 1 
        25 1  16 THR HA  1  17 THR H   5.000 . 5.800 2.273 2.273 2.273     . 0 0 "[ ]" 1 
        26 1  16 THR HB  1  17 THR H   5.000 . 5.800 4.364 4.364 4.364     . 0 0 "[ ]" 1 
        27 1  16 THR MG  1  17 THR H   5.000 . 5.800 4.266 4.266 4.266     . 0 0 "[ ]" 1 
        28 1  17 THR HA  1  18 THR H   3.600 . 4.400 2.526 2.526 2.526     . 0 0 "[ ]" 1 
        29 1  17 THR HB  1  18 THR H   5.000 . 5.800 3.579 3.579 3.579     . 0 0 "[ ]" 1 
        30 1  17 THR MG  1  18 THR H   5.000 . 5.800 3.467 3.467 3.467     . 0 0 "[ ]" 1 
        31 1  18 THR HA  1  19 TYR H   2.600 . 3.000 2.388 2.388 2.388     . 0 0 "[ ]" 1 
        32 1  18 THR HB  1  19 TYR H   3.600 . 4.400 4.510 4.510 4.510 0.110 1 0 "[ ]" 1 
        33 1  18 THR MG  1  19 TYR H   5.000 . 5.800 4.065 4.065 4.065     . 0 0 "[ ]" 1 
        34 1  19 TYR HA  1  20 GLY H   3.600 . 4.400 2.815 2.815 2.815     . 0 0 "[ ]" 1 
        35 1  21 GLU HA  1  22 ASN H   3.000 . 3.500 2.683 2.683 2.683     . 0 0 "[ ]" 1 
        36 1  21 GLU HB3 1  22 ASN H   5.000 . 5.800 3.861 3.861 3.861     . 0 0 "[ ]" 1 
        37 1  22 ASN HA  1  23 ILE H   3.000 . 3.500 2.168 2.168 2.168     . 0 0 "[ ]" 1 
        38 1  22 ASN QB  1  23 ILE H   5.000 . 5.800 3.532 3.532 3.532     . 0 0 "[ ]" 1 
        39 1  23 ILE HA  1  24 TYR H   5.000 . 5.800 1.714 1.714 1.714 0.186 1 0 "[ ]" 1 
        40 1  23 ILE HB  1  24 TYR H   5.000 . 5.800 3.792 3.792 3.792     . 0 0 "[ ]" 1 
        41 1  23 ILE QG  1  24 TYR H   5.000 . 5.800 2.728 2.728 2.728     . 0 0 "[ ]" 1 
        42 1  23 ILE MG  1  24 TYR H   5.000 . 5.800 3.129 3.129 3.129     . 0 0 "[ ]" 1 
        43 1  23 ILE MD  1  24 TYR H   5.000 . 5.800 4.287 4.287 4.287     . 0 0 "[ ]" 1 
        44 1  24 TYR HA  1  25 LEU H   3.000 . 3.500 2.573 2.573 2.573     . 0 0 "[ ]" 1 
        45 1  24 TYR QB  1  25 LEU H   5.000 . 5.800 2.777 2.777 2.777     . 0 0 "[ ]" 1 
        46 1  25 LEU HA  1  26 VAL H   5.000 . 5.800 2.397 2.397 2.397     . 0 0 "[ ]" 1 
        47 1  25 LEU QD  1  26 VAL H   3.600 . 4.400 4.106 4.106 4.106     . 0 0 "[ ]" 1 
        48 1  26 VAL HA  1  27 GLY H   3.000 . 3.500 2.170 2.170 2.170     . 0 0 "[ ]" 1 
        49 1  26 VAL HB  1  27 GLY H   3.600 . 4.400 4.527 4.527 4.527 0.127 1 0 "[ ]" 1 
        50 1  26 VAL QG  1  27 GLY H   5.000 . 5.800 2.948 2.948 2.948     . 0 0 "[ ]" 1 
        51 1  27 GLY QA  1  28 SER H   3.600 . 4.400 2.318 2.318 2.318     . 0 0 "[ ]" 1 
        52 1  28 SER HA  1  29 ILE H   5.000 . 5.800 2.734 2.734 2.734     . 0 0 "[ ]" 1 
        53 1  29 ILE HA  1  30 SER H   3.000 . 3.500 2.426 2.426 2.426     . 0 0 "[ ]" 1 
        54 1  29 ILE HB  1  30 SER H   3.600 . 4.400 3.709 3.709 3.709     . 0 0 "[ ]" 1 
        55 1  29 ILE MG  1  30 SER H   5.000 . 5.800 3.674 3.674 3.674     . 0 0 "[ ]" 1 
        56 1  30 SER HA  1  31 GLN H   5.000 . 5.800 3.558 3.558 3.558     . 0 0 "[ ]" 1 
        57 1  30 SER QB  1  31 GLN H   5.000 . 5.800 2.610 2.610 2.610     . 0 0 "[ ]" 1 
        58 1  31 GLN HA  1  32 LEU H   5.000 . 5.800 3.348 3.348 3.348     . 0 0 "[ ]" 1 
        59 1  32 LEU HA  1  33 GLY H   5.000 . 5.800 2.600 2.600 2.600     . 0 0 "[ ]" 1 
        60 1  32 LEU QB  1  33 GLY H   5.000 . 5.800 3.939 3.939 3.939     . 0 0 "[ ]" 1 
        61 1  32 LEU HG  1  33 GLY H   5.000 . 5.800 4.599 4.599 4.599     . 0 0 "[ ]" 1 
        62 1  32 LEU QD  1  33 GLY H   5.000 . 5.800 4.405 4.405 4.405     . 0 0 "[ ]" 1 
        63 1  34 ASP HA  1  35 TRP H   5.000 . 5.800 3.361 3.361 3.361     . 0 0 "[ ]" 1 
        64 1  34 ASP QB  1  35 TRP H   5.000 . 5.800 2.874 2.874 2.874     . 0 0 "[ ]" 1 
        65 1  35 TRP HA  1  36 GLU H   5.000 . 5.800 2.832 2.832 2.832     . 0 0 "[ ]" 1 
        66 1  36 GLU HA  1  37 THR H   5.000 . 5.800 2.328 2.328 2.328     . 0 0 "[ ]" 1 
        67 1  36 GLU HB3 1  37 THR H   5.000 . 5.800 4.359 4.359 4.359     . 0 0 "[ ]" 1 
        68 1  36 GLU QG  1  37 THR H   5.000 . 5.800 3.782 3.782 3.782     . 0 0 "[ ]" 1 
        69 1  37 THR HA  1  38 SER H   5.000 . 5.800 3.435 3.435 3.435     . 0 0 "[ ]" 1 
        70 1  37 THR MG  1  38 SER H   5.000 . 5.800 3.691 3.691 3.691     . 0 0 "[ ]" 1 
        71 1  38 SER HA  1  39 ASP H   5.000 . 5.800 3.541 3.541 3.541     . 0 0 "[ ]" 1 
        72 1  39 ASP HA  1  40 GLY H   5.000 . 5.800 2.880 2.880 2.880     . 0 0 "[ ]" 1 
        73 1  39 ASP QB  1  40 GLY H   5.000 . 5.800 3.840 3.840 3.840     . 0 0 "[ ]" 1 
        74 1  40 GLY QA  1  41 ILE H   5.000 . 5.800 2.090 2.090 2.090     . 0 0 "[ ]" 1 
        75 1  41 ILE HA  1  42 ALA H   5.000 . 5.800 2.180 2.180 2.180     . 0 0 "[ ]" 1 
        76 1  42 ALA HA  1  43 LEU H   2.600 . 3.000 2.140 2.140 2.140     . 0 0 "[ ]" 1 
        77 1  42 ALA MB  1  43 LEU H   5.000 . 5.800 3.105 3.105 3.105     . 0 0 "[ ]" 1 
        78 1  43 LEU HA  1  44 SER H   5.000 . 5.800 2.315 2.315 2.315     . 0 0 "[ ]" 1 
        79 1  44 SER HA  1  45 ALA H   5.000 . 5.800 2.610 2.610 2.610     . 0 0 "[ ]" 1 
        80 1  45 ALA MB  1  46 ASP H   5.000 . 5.800 3.769 3.769 3.769     . 0 0 "[ ]" 1 
        81 1  46 ASP HA  1  47 LYS H   5.000 . 5.800 3.612 3.612 3.612     . 0 0 "[ ]" 1 
        82 1  46 ASP QB  1  47 LYS H   5.000 . 5.800 3.163 3.163 3.163     . 0 0 "[ ]" 1 
        83 1  47 LYS HA  1  48 TYR H   5.000 . 5.800 3.492 3.492 3.492     . 0 0 "[ ]" 1 
        84 1  47 LYS QB  1  48 TYR H   5.000 . 5.800 2.448 2.448 2.448     . 0 0 "[ ]" 1 
        85 1  47 LYS QG  1  48 TYR H   5.000 . 5.800 3.478 3.478 3.478     . 0 0 "[ ]" 1 
        86 1  47 LYS QD  1  48 TYR H   5.000 . 5.800 4.166 4.166 4.166     . 0 0 "[ ]" 1 
        87 1  48 TYR HA  1  49 THR H   5.000 . 5.800 2.382 2.382 2.382     . 0 0 "[ ]" 1 
        88 1  49 THR HA  1  50 SER H   2.600 . 3.000 3.365 3.365 3.365 0.365 1 0 "[ ]" 1 
        89 1  49 THR HB  1  50 SER H   5.000 . 5.800 3.340 3.340 3.340     . 0 0 "[ ]" 1 
        90 1  49 THR MG  1  50 SER H   2.600 . 3.000 3.211 3.211 3.211 0.211 1 0 "[ ]" 1 
        91 1  50 SER HA  1  51 SER H   5.000 . 5.800 3.301 3.301 3.301     . 0 0 "[ ]" 1 
        92 1  50 SER QB  1  51 SER H   5.000 . 5.800 1.948 1.948 1.948     . 0 0 "[ ]" 1 
        93 1  51 SER HA  1  52 ASP H   5.000 . 5.800 3.580 3.580 3.580     . 0 0 "[ ]" 1 
        94 1  51 SER QB  1  52 ASP H   5.000 . 5.800 2.464 2.464 2.464     . 0 0 "[ ]" 1 
        95 1  53 PRO QB  1  54 LEU H   5.000 . 5.800 3.259 3.259 3.259     . 0 0 "[ ]" 1 
        96 1  54 LEU HA  1  55 TRP H   5.000 . 5.800 3.104 3.104 3.104     . 0 0 "[ ]" 1 
        97 1  54 LEU HG  1  55 TRP H   5.000 . 5.800 4.825 4.825 4.825     . 0 0 "[ ]" 1 
        98 1  54 LEU QD  1  55 TRP H   3.600 . 4.400 2.149 2.149 2.149     . 0 0 "[ ]" 1 
        99 1  55 TRP HA  1  56 TYR H   3.600 . 4.400 2.307 2.307 2.307     . 0 0 "[ ]" 1 
       100 1  55 TRP QB  1  56 TYR H   5.000 . 5.800 3.713 3.713 3.713     . 0 0 "[ ]" 1 
       101 1  56 TYR HA  1  57 VAL H   3.000 . 3.500 2.901 2.901 2.901     . 0 0 "[ ]" 1 
       102 1  56 TYR HB3 1  57 VAL H   5.000 . 5.800 3.633 3.633 3.633     . 0 0 "[ ]" 1 
       103 1  56 TYR HB2 1  57 VAL H   5.000 . 5.800 2.223 2.223 2.223     . 0 0 "[ ]" 1 
       104 1  57 VAL HA  1  58 THR H   2.600 . 3.000 2.252 2.252 2.252     . 0 0 "[ ]" 1 
       105 1  57 VAL MG2 1  58 THR H   3.000 . 3.500 2.005 2.005 2.005     . 0 0 "[ ]" 1 
       106 1  58 THR HA  1  59 VAL H   3.000 . 3.500 2.331 2.331 2.331     . 0 0 "[ ]" 1 
       107 1  58 THR MG  1  59 VAL H   3.600 . 4.400 3.467 3.467 3.467     . 0 0 "[ ]" 1 
       108 1  59 VAL HA  1  60 THR H   3.600 . 4.400 2.796 2.796 2.796     . 0 0 "[ ]" 1 
       109 1  59 VAL HB  1  60 THR H   5.000 . 5.800 2.639 2.639 2.639     . 0 0 "[ ]" 1 
       110 1  59 VAL QG  1  60 THR H   3.600 . 4.400 1.849 1.849 1.849 0.051 1 0 "[ ]" 1 
       111 1  60 THR HA  1  61 LEU H   5.000 . 5.800 2.369 2.369 2.369     . 0 0 "[ ]" 1 
       112 1  60 THR HB  1  61 LEU H   3.000 . 3.500 2.507 2.507 2.507     . 0 0 "[ ]" 1 
       113 1  60 THR MG  1  61 LEU H   3.600 . 4.400 3.581 3.581 3.581     . 0 0 "[ ]" 1 
       114 1  62 PRO HA  1  63 ALA H   5.000 . 5.800 2.278 2.278 2.278     . 0 0 "[ ]" 1 
       115 1  62 PRO QB  1  63 ALA H   5.000 . 5.800 3.753 3.753 3.753     . 0 0 "[ ]" 1 
       116 1  63 ALA HA  1  64 GLY H   3.600 . 4.400 3.587 3.587 3.587     . 0 0 "[ ]" 1 
       117 1  64 GLY QA  1  65 GLU H   5.000 . 5.800 2.603 2.603 2.603     . 0 0 "[ ]" 1 
       118 1  65 GLU HA  1  66 SER H   2.600 . 3.000 3.041 3.041 3.041 0.041 1 0 "[ ]" 1 
       119 1  65 GLU QB  1  66 SER H   5.000 . 5.800 1.883 1.883 1.883 0.017 1 0 "[ ]" 1 
       120 1  65 GLU QG  1  66 SER H   5.000 . 5.800 1.891 1.891 1.891 0.009 1 0 "[ ]" 1 
       121 1  66 SER HA  1  67 PHE H   3.000 . 3.500 2.082 2.082 2.082     . 0 0 "[ ]" 1 
       122 1  66 SER QB  1  67 PHE H   5.000 . 5.800 3.269 3.269 3.269     . 0 0 "[ ]" 1 
       123 1  67 PHE HA  1  68 GLU H   5.000 . 5.800 2.325 2.325 2.325     . 0 0 "[ ]" 1 
       124 1  67 PHE QB  1  68 GLU H   5.000 . 5.800 3.134 3.134 3.134     . 0 0 "[ ]" 1 
       125 1  68 GLU HA  1  69 TYR H   3.000 . 3.500 2.498 2.498 2.498     . 0 0 "[ ]" 1 
       126 1  69 TYR HA  1  70 LYS H   3.000 . 3.500 2.534 2.534 2.534     . 0 0 "[ ]" 1 
       127 1  69 TYR QB  1  70 LYS H   5.000 . 5.800 3.935 3.935 3.935     . 0 0 "[ ]" 1 
       128 1  70 LYS HA  1  71 PHE H   3.600 . 4.400 2.327 2.327 2.327     . 0 0 "[ ]" 1 
       129 1  71 PHE HA  1  72 ILE H   3.000 . 3.500 2.081 2.081 2.081     . 0 0 "[ ]" 1 
       130 1  71 PHE QB  1  72 ILE H   5.000 . 5.800 3.463 3.463 3.463     . 0 0 "[ ]" 1 
       131 1  72 ILE HA  1  73 ARG H   5.000 . 5.800 2.210 2.210 2.210     . 0 0 "[ ]" 1 
       132 1  72 ILE HB  1  73 ARG H   5.000 . 5.800 3.744 3.744 3.744     . 0 0 "[ ]" 1 
       133 1  73 ARG HA  1  74 ILE H   5.000 . 5.800 2.217 2.217 2.217     . 0 0 "[ ]" 1 
       134 1  74 ILE HA  1  75 GLU H   5.000 . 5.800 2.282 2.282 2.282     . 0 0 "[ ]" 1 
       135 1  74 ILE MG  1  75 GLU H   3.600 . 4.400 2.744 2.744 2.744     . 0 0 "[ ]" 1 
       136 1  75 GLU HA  1  76 SER H   3.000 . 3.500 2.482 2.482 2.482     . 0 0 "[ ]" 1 
       137 1  76 SER HA  1  77 ASP H   5.000 . 5.800 3.534 3.534 3.534     . 0 0 "[ ]" 1 
       138 1  77 ASP HA  1  78 ASP H   5.000 . 5.800 3.551 3.551 3.551     . 0 0 "[ ]" 1 
       139 1  78 ASP HA  1  79 SER H   5.000 . 5.800 3.498 3.498 3.498     . 0 0 "[ ]" 1 
       140 1  78 ASP QB  1  79 SER H   5.000 . 5.800 1.878 1.878 1.878 0.022 1 0 "[ ]" 1 
       141 1  79 SER HA  1  80 VAL H   5.000 . 5.800 3.232 3.232 3.232     . 0 0 "[ ]" 1 
       142 1  79 SER QB  1  80 VAL H   5.000 . 5.800 1.884 1.884 1.884 0.016 1 0 "[ ]" 1 
       143 1  80 VAL HA  1  81 GLU H   3.600 . 4.400 2.581 2.581 2.581     . 0 0 "[ ]" 1 
       144 1  80 VAL MG1 1  81 GLU H   3.600 . 4.400 1.840 1.840 1.840 0.060 1 0 "[ ]" 1 
       145 1  81 GLU HA  1  82 TRP H   3.600 . 4.400 2.389 2.389 2.389     . 0 0 "[ ]" 1 
       146 1  82 TRP HA  1  83 GLU H   3.000 . 3.500 2.321 2.321 2.321     . 0 0 "[ ]" 1 
       147 1  84 SER HA  1  85 ASP H   5.000 . 5.800 3.066 3.066 3.066     . 0 0 "[ ]" 1 
       148 1  86 PRO HA  1  87 ASN H   3.600 . 4.400 2.495 2.495 2.495     . 0 0 "[ ]" 1 
       149 1  86 PRO QB  1  87 ASN H   5.000 . 5.800 3.952 3.952 3.952     . 0 0 "[ ]" 1 
       150 1  86 PRO QG  1  87 ASN H   5.000 . 5.800 4.796 4.796 4.796     . 0 0 "[ ]" 1 
       151 1  86 PRO QD  1  87 ASN H   5.000 . 5.800 4.349 4.349 4.349     . 0 0 "[ ]" 1 
       152 1  87 ASN HA  1  88 ARG H   5.000 . 5.800 2.476 2.476 2.476     . 0 0 "[ ]" 1 
       153 1  89 GLU HA  1  90 TYR H   3.000 . 3.500 2.326 2.326 2.326     . 0 0 "[ ]" 1 
       154 1  90 TYR HA  1  91 THR H   5.000 . 5.800 2.253 2.253 2.253     . 0 0 "[ ]" 1 
       155 1  91 THR HA  1  92 VAL H   3.000 . 3.500 2.500 2.500 2.500     . 0 0 "[ ]" 1 
       156 1  91 THR MG  1  92 VAL H   3.600 . 4.400 4.133 4.133 4.133     . 0 0 "[ ]" 1 
       157 1  93 PRO HA  1  94 GLN H   2.400 . 2.700 2.427 2.427 2.427     . 0 0 "[ ]" 1 
       158 1  93 PRO QB  1  94 GLN H   3.600 . 4.400 2.702 2.702 2.702     . 0 0 "[ ]" 1 
       159 1  98 THR HA  1  99 SER H   5.000 . 5.800 2.567 2.567 2.567     . 0 0 "[ ]" 1 
       160 1  98 THR MG  1  99 SER H   5.000 . 5.800 4.191 4.191 4.191     . 0 0 "[ ]" 1 
       161 1 100 THR HA  1 101 ALA H   3.600 . 4.400 2.182 2.182 2.182     . 0 0 "[ ]" 1 
       162 1 100 THR HB  1 101 ALA H   3.600 . 4.400 3.516 3.516 3.516     . 0 0 "[ ]" 1 
       163 1 100 THR MG  1 101 ALA H   5.000 . 5.800 4.343 4.343 4.343     . 0 0 "[ ]" 1 
       164 1 101 ALA HA  1 102 THR H   5.000 . 5.800 3.005 3.005 3.005     . 0 0 "[ ]" 1 
       165 1 101 ALA MB  1 102 THR H   3.600 . 4.400 1.879 1.879 1.879 0.021 1 0 "[ ]" 1 
       166 1 102 THR HA  1 103 VAL H   3.000 . 3.500 2.416 2.416 2.416     . 0 0 "[ ]" 1 
       167 1 102 THR MG  1 103 VAL H   3.600 . 4.400 3.562 3.562 3.562     . 0 0 "[ ]" 1 
       168 1 103 VAL HA  1 104 THR H   3.000 . 3.500 2.449 2.449 2.449     . 0 0 "[ ]" 1 
       169 1 103 VAL MG1 1 104 THR H   3.600 . 4.400 3.901 3.901 3.901     . 0 0 "[ ]" 1 
       170 1 104 THR HA  1 105 ASP H   5.000 . 5.800 2.158 2.158 2.158     . 0 0 "[ ]" 1 
       171 1 104 THR HB  1 105 ASP H   5.000 . 5.800 2.950 2.950 2.950     . 0 0 "[ ]" 1 
       172 1 104 THR MG  1 105 ASP H   5.000 . 5.800 2.996 2.996 2.996     . 0 0 "[ ]" 1 
       173 1 105 ASP HA  1 106 THR H   5.000 . 5.800 2.612 2.612 2.612     . 0 0 "[ ]" 1 
       174 1 106 THR HA  1 107 TRP H   5.000 . 5.800 2.249 2.249 2.249     . 0 0 "[ ]" 1 
       175 1 107 TRP HA  1 108 ARG H   5.000 . 5.800 2.219 2.219 2.219     . 0 0 "[ ]" 1 
       176 1  25 LEU QD  1  32 LEU QD      . . 2.700 2.702 2.702 2.702 0.002 1 0 "[ ]" 1 
       177 1   9 VAL MG1 1 103 VAL MG2 2.400 . 2.700 1.527 1.527 1.527 0.373 1 0 "[ ]" 1 
       178 1   9 VAL MG2 1 103 VAL MG2 3.000 . 3.500 2.862 2.862 2.862     . 0 0 "[ ]" 1 
       179 1   9 VAL MG1 1 103 VAL MG1 2.400 . 2.700 2.938 2.938 2.938 0.238 1 0 "[ ]" 1 
       180 1   9 VAL MG2 1 103 VAL MG1 3.000 . 3.500 3.819 3.819 3.819 0.319 1 0 "[ ]" 1 
       181 1  13 LEU QD  1  15 ALA MB  2.400 . 2.700 1.891 1.891 1.891 0.009 1 0 "[ ]" 1 
       182 1  13 LEU QD  1  23 ILE MG  2.400 . 2.700 2.608 2.608 2.608     . 0 0 "[ ]" 1 
       183 1  13 LEU QD  1  23 ILE MD  2.600 . 3.000 1.853 1.853 1.853 0.047 1 0 "[ ]" 1 
       184 1  32 LEU QD  1  61 LEU QD      . . 2.700 1.959 1.959 1.959     . 0 0 "[ ]" 1 
       185 1  32 LEU QD  1  61 LEU QB  2.600 . 3.000 2.756 2.756 2.756     . 0 0 "[ ]" 1 
       186 1  72 ILE MG  1  80 VAL MG1 2.600 . 3.000 3.162 3.162 3.162 0.162 1 0 "[ ]" 1 
       187 1  72 ILE MD  1  80 VAL MG1 2.600 . 3.000 3.019 3.019 3.019 0.019 1 0 "[ ]" 1 
       188 1  74 ILE MD  1  80 VAL MG1 2.400 . 2.700 2.823 2.823 2.823 0.123 1 0 "[ ]" 1 
       189 1  15 ALA MB  1  23 ILE MD  3.000 . 3.500 1.751 1.751 1.751 0.149 1 0 "[ ]" 1 
       190 1  25 LEU QD  1  41 ILE HB  3.600 . 4.400 2.823 2.823 2.823     . 0 0 "[ ]" 1 
       191 1  25 LEU QD  1  43 LEU QD      . . 3.500 1.899 1.899 1.899 0.001 1 0 "[ ]" 1 
       192 1  26 VAL QG  1  72 ILE MG  2.600 . 2.700 1.766 1.766 1.766 0.134 1 0 "[ ]" 1 
       193 1  29 ILE QG  1  61 LEU QD  2.400 . 2.700 1.883 1.883 1.883 0.017 1 0 "[ ]" 1 
       194 1  43 LEU H   1  44 SER H   5.000 . 5.800 4.529 4.529 4.529     . 0 0 "[ ]" 1 
       195 1   6 ALA H   1   7 VAL H   5.000 . 5.800 4.612 4.612 4.612     . 0 0 "[ ]" 1 
       196 1  15 ALA H   1  55 TRP HD1 3.000 . 3.500 2.239 2.239 2.239     . 0 0 "[ ]" 1 
       197 1   5 THR H   1   6 ALA H   3.000 . 3.500 2.746 2.746 2.746     . 0 0 "[ ]" 1 
       198 1  44 SER H   1  45 ALA H   5.000 . 5.800 4.469 4.469 4.469     . 0 0 "[ ]" 1 
       199 1  30 SER H   1  31 GLN H   5.000 . 5.800 2.875 2.875 2.875     . 0 0 "[ ]" 1 
       200 1  10 THR H   1  11 PHE H   5.000 . 5.800 4.421 4.421 4.421     . 0 0 "[ ]" 1 
       201 1  11 PHE H   1  12 ASP H   5.000 . 5.800 4.503 4.503 4.503     . 0 0 "[ ]" 1 
       202 1  12 ASP H   1  13 LEU H   5.000 . 5.800 3.951 3.951 3.951     . 0 0 "[ ]" 1 
       203 1  13 LEU H   1  14 THR H   5.000 . 5.800 4.381 4.381 4.381     . 0 0 "[ ]" 1 
       204 1 105 ASP H   1 106 THR H   5.000 . 5.800 4.365 4.365 4.365     . 0 0 "[ ]" 1 
       205 1  75 GLU H   1  76 SER H   5.000 . 5.800 4.509 4.509 4.509     . 0 0 "[ ]" 1 
       206 1  24 TYR H   1  25 LEU H   5.000 . 5.800 4.528 4.528 4.528     . 0 0 "[ ]" 1 
       207 1  14 THR H   1  15 ALA H   5.000 . 5.800 4.359 4.359 4.359     . 0 0 "[ ]" 1 
       208 1  41 ILE H   1  42 ALA H   5.000 . 5.800 3.661 3.661 3.661     . 0 0 "[ ]" 1 
       209 1 104 THR H   1 105 ASP H   5.000 . 5.800 4.605 4.605 4.605     . 0 0 "[ ]" 1 
       210 1 103 VAL H   1 104 THR H   5.000 . 5.800 3.177 3.177 3.177     . 0 0 "[ ]" 1 
       211 1 102 THR H   1 103 VAL H   5.000 . 5.800 4.471 4.471 4.471     . 0 0 "[ ]" 1 
       212 1 106 THR H   1 107 TRP H   5.000 . 5.800 4.306 4.306 4.306     . 0 0 "[ ]" 1 
       213 1  15 ALA H   1  16 THR H   5.000 . 5.800 3.884 3.884 3.884     . 0 0 "[ ]" 1 
       214 1  84 SER H   1  85 ASP H   5.000 . 5.800 2.701 2.701 2.701     . 0 0 "[ ]" 1 
       215 1  80 VAL H   1  81 GLU H   5.000 . 5.800 4.427 4.427 4.427     . 0 0 "[ ]" 1 
       216 1  46 ASP H   1  47 LYS H   5.000 . 5.800 2.981 2.981 2.981     . 0 0 "[ ]" 1 
       217 1   8 ALA H   1   9 VAL H   5.000 . 5.800 4.399 4.399 4.399     . 0 0 "[ ]" 1 
       218 1  39 ASP H   1  40 GLY H   2.400 . 2.700 2.751 2.751 2.751 0.051 1 0 "[ ]" 1 
       219 1  45 ALA H   1  46 ASP H   3.600 . 4.400 3.518 3.518 3.518     . 0 0 "[ ]" 1 
       220 1  49 THR H   1  50 SER H   3.600 . 4.400 2.122 2.122 2.122     . 0 0 "[ ]" 1 
       221 1  37 THR H   1  38 SER H   3.600 . 4.400 2.887 2.887 2.887     . 0 0 "[ ]" 1 
       222 1  36 GLU H   1  37 THR H   3.600 . 4.400 3.027 3.027 3.027     . 0 0 "[ ]" 1 
       223 1  99 SER H   1 100 THR H   3.600 . 4.400 2.858 2.858 2.858     . 0 0 "[ ]" 1 
       224 1  79 SER H   1  80 VAL H   5.000 . 5.800 3.961 3.961 3.961     . 0 0 "[ ]" 1 
       225 1  78 ASP H   1  79 SER H   3.000 . 3.500 3.345 3.345 3.345     . 0 0 "[ ]" 1 
       226 1  20 GLY H   1  21 GLU H   5.000 . 5.800 2.215 2.215 2.215     . 0 0 "[ ]" 1 
       227 1  42 ALA H   1  43 LEU H   5.000 . 5.800 4.544 4.544 4.544     . 0 0 "[ ]" 1 
       228 1  38 SER H   1  39 ASP H   2.600 . 3.000 2.802 2.802 2.802     . 0 0 "[ ]" 1 
       229 1  50 SER H   1  51 SER H   3.000 . 3.500 3.813 3.813 3.813 0.313 1 0 "[ ]" 1 
       230 1  90 TYR QE  1  91 THR H   5.000 . 5.800 5.003 5.003 5.003     . 0 0 "[ ]" 1 
       231 1  90 TYR QD  1  91 THR H   3.000 . 3.500 3.497 3.497 3.497     . 0 0 "[ ]" 1 
       232 1  32 LEU H   1  33 GLY H   3.600 . 4.400 3.024 3.024 3.024     . 0 0 "[ ]" 1 
       233 1  48 TYR H   1  48 TYR QE  3.600 . 4.400 4.547 4.547 4.547 0.147 1 0 "[ ]" 1 
       234 1  48 TYR H   1  48 TYR QD  2.600 . 3.000 2.761 2.761 2.761     . 0 0 "[ ]" 1 
       235 1  48 TYR QD  1  55 TRP HD1 3.600 . 4.400 5.094 5.094 5.094 0.694 1 1  [+]  1 
       236 1  48 TYR QE  1  55 TRP HD1 5.000 . 5.800 4.596 4.596 4.596     . 0 0 "[ ]" 1 
       237 1  24 TYR QD  1  43 LEU H   3.000 . 3.500 4.966 4.966 4.966 1.466 1 1  [+]  1 
       238 1  56 TYR HA  1  56 TYR QD  2.600 . 3.000 3.227 3.227 3.227 0.227 1 0 "[ ]" 1 
       239 1  56 TYR HA  1  56 TYR QE  5.000 . 5.800 5.273 5.273 5.273     . 0 0 "[ ]" 1 
       240 1  19 TYR H   1  20 GLY H   5.000 . 5.800 3.118 3.118 3.118     . 0 0 "[ ]" 1 
       241 1  31 GLN H   1  32 LEU H   5.000 . 5.800 2.250 2.250 2.250     . 0 0 "[ ]" 1 
       242 1  34 ASP H   1  35 TRP H   3.000 . 3.500 2.909 2.909 2.909     . 0 0 "[ ]" 1 
       243 1  33 GLY H   1  34 ASP H   2.600 . 3.000 3.054 3.054 3.054 0.054 1 0 "[ ]" 1 
       244 1  51 SER H   1  52 ASP H   2.400 . 2.700 2.288 2.288 2.288     . 0 0 "[ ]" 1 
       245 1  35 TRP H   1  36 GLU H   5.000 . 5.800 2.205 2.205 2.205     . 0 0 "[ ]" 1 
       246 1  48 TYR H   1  49 THR H   5.000 . 5.800 4.665 4.665 4.665     . 0 0 "[ ]" 1 
       247 1  27 GLY H   1  28 SER H   5.000 . 5.800 4.604 4.604 4.604     . 0 0 "[ ]" 1 
       248 1  77 ASP H   1  78 ASP H   2.400 . 2.700 2.812 2.812 2.812 0.112 1 0 "[ ]" 1 
       249 1  40 GLY H   1  41 ILE H   3.000 . 3.500 3.708 3.708 3.708 0.208 1 0 "[ ]" 1 
       250 1  31 GLN H   1  33 GLY H   3.600 . 4.400 4.725 4.725 4.725 0.325 1 0 "[ ]" 1 
       251 1  82 TRP H   1  83 GLU H   3.600 . 4.400 4.156 4.156 4.156     . 0 0 "[ ]" 1 
       252 1  83 GLU H   1  84 SER H   5.000 . 5.800 4.025 4.025 4.025     . 0 0 "[ ]" 1 
       253 1  76 SER H   1  77 ASP H   3.000 . 3.500 2.393 2.393 2.393     . 0 0 "[ ]" 1 
       254 1  47 LYS H   1  48 TYR H   3.600 . 4.400 2.314 2.314 2.314     . 0 0 "[ ]" 1 
       255 1  48 TYR QD  1  49 THR H   3.000 . 3.500 3.750 3.750 3.750 0.250 1 0 "[ ]" 1 
       256 1  46 ASP H   1  56 TYR QE  5.000 . 5.800 2.935 2.935 2.935     . 0 0 "[ ]" 1 
       257 1  24 TYR QD  1  26 VAL H   3.600 . 4.400 3.330 3.330 3.330     . 0 0 "[ ]" 1 
       258 1  90 TYR H   1  91 THR H   5.000 . 5.800 4.293 4.293 4.293     . 0 0 "[ ]" 1 
       259 1  56 TYR H   1  56 TYR QD  2.600 . 3.000 1.497 1.497 1.497 0.403 1 0 "[ ]" 1 
       260 1  56 TYR H   1  56 TYR QE  2.600 . 3.000 3.612 3.612 3.612 0.612 1 1  [+]  1 
       261 1  56 TYR QD  1  57 VAL H   3.600 . 4.400 3.030 3.030 3.030     . 0 0 "[ ]" 1 
       262 1  56 TYR QE  1  57 VAL H   5.000 . 5.800 4.248 4.248 4.248     . 0 0 "[ ]" 1 
       263 1  24 TYR QD  1  42 ALA H   2.400 . 2.700 4.262 4.262 4.262 1.562 1 1  [+]  1 
       264 1  91 THR H   1  92 VAL H   5.000 . 5.800 3.701 3.701 3.701     . 0 0 "[ ]" 1 
       265 1  24 TYR QD  1  74 ILE H   2.600 . 3.000 3.285 3.285 3.285 0.285 1 0 "[ ]" 1 
       266 1  69 TYR H   1  69 TYR QD  5.000 . 5.800 3.427 3.427 3.427     . 0 0 "[ ]" 1 
       267 1  24 TYR H   1  24 TYR QD  2.400 . 2.700 3.638 3.638 3.638 0.938 1 1  [+]  1 
       268 1  29 ILE H   1  30 SER H   5.000 . 5.800 4.365 4.365 4.365     . 0 0 "[ ]" 1 
       269 1  24 TYR QD  1  25 LEU H   2.400 . 2.700 2.119 2.119 2.119     . 0 0 "[ ]" 1 
       270 1  11 PHE H   1  11 PHE QD  2.400 . 2.700 1.729 1.729 1.729 0.171 1 0 "[ ]" 1 
       271 1  11 PHE H   1  11 PHE QE  5.000 . 5.800 3.767 3.767 3.767     . 0 0 "[ ]" 1 
       272 1  48 TYR QD  1  55 TRP H   3.000 . 3.500 3.260 3.260 3.260     . 0 0 "[ ]" 1 
       273 1  48 TYR QE  1  55 TRP H   5.000 . 5.800 3.586 3.586 3.586     . 0 0 "[ ]" 1 
       274 1  47 LYS H   1  56 TYR QD  5.000 . 5.800 4.514 4.514 4.514     . 0 0 "[ ]" 1 
       275 1  47 LYS H   1  56 TYR QE  3.600 . 4.400 4.176 4.176 4.176     . 0 0 "[ ]" 1 
       276 1  47 LYS H   1  48 TYR QD  5.000 . 5.800 4.727 4.727 4.727     . 0 0 "[ ]" 1 
       277 1  69 TYR H   1  70 LYS H   5.000 . 5.800 2.998 2.998 2.998     . 0 0 "[ ]" 1 
       278 1  75 GLU H   1  79 SER H   5.000 . 5.800 4.154 4.154 4.154     . 0 0 "[ ]" 1 
       279 1 102 THR HA  1 103 VAL HB  3.600 . 4.400 4.727 4.727 4.727 0.327 1 0 "[ ]" 1 
       280 1  25 LEU QB  1  69 TYR HA  5.000 . 5.800 5.627 5.627 5.627     . 0 0 "[ ]" 1 
       281 1 104 THR MG  1 105 ASP HA  3.600 . 4.400 4.812 4.812 4.812 0.412 1 0 "[ ]" 1 
       282 1  25 LEU QB  1  71 PHE HA  5.000 . 5.800 4.373 4.373 4.373     . 0 0 "[ ]" 1 
       283 1  57 VAL MG2 1  58 THR HA  3.600 . 4.400 2.894 2.894 2.894     . 0 0 "[ ]" 1 
       284 1   9 VAL MG2 1 100 THR HA  3.600 . 4.400 3.725 3.725 3.725     . 0 0 "[ ]" 1 
       285 1   9 VAL MG1 1 100 THR HA  3.000 . 3.500 3.722 3.722 3.722 0.222 1 0 "[ ]" 1 
       286 1  10 THR HA  1  58 THR MG      . . 3.500 3.351 3.351 3.351     . 0 0 "[ ]" 1 
       287 1  58 THR HA  1  59 VAL QG  3.600 . 4.400 3.661 3.661 3.661     . 0 0 "[ ]" 1 
       288 1  25 LEU HG  1  69 TYR HA  5.000 . 5.800 5.561 5.561 5.561     . 0 0 "[ ]" 1 
       289 1  25 LEU HG  1  71 PHE HA  5.000 . 5.800 3.092 3.092 3.092     . 0 0 "[ ]" 1 
       290 1  66 SER HA  1  91 THR MG  2.600 . 3.000 2.326 2.326 2.326     . 0 0 "[ ]" 1 
       291 1 102 THR HA  1 103 VAL MG1 5.000 . 5.800 5.065 5.065 5.065     . 0 0 "[ ]" 1 
       292 1 102 THR HA  1 103 VAL MG2 3.600 . 4.400 2.594 2.594 2.594     . 0 0 "[ ]" 1 
       293 1  22 ASN HA  1  23 ILE MG  3.600 . 4.400 4.052 4.052 4.052     . 0 0 "[ ]" 1 
       294 1  25 LEU QD  1  69 TYR HA  3.000 . 3.500 3.494 3.494 3.494     . 0 0 "[ ]" 1 
       295 1  22 ASN HA  1  23 ILE MD  5.000 . 5.800 5.643 5.643 5.643     . 0 0 "[ ]" 1 
       296 1  25 LEU QD  1  71 PHE HA  5.000 . 5.800 3.812 3.812 3.812     . 0 0 "[ ]" 1 
       297 1  68 GLU HA  1  69 TYR HA  3.600 . 4.400 4.476 4.476 4.476 0.076 1 0 "[ ]" 1 
       298 1 104 THR HA  1 105 ASP HA  5.000 . 5.800 4.423 4.423 4.423     . 0 0 "[ ]" 1 
       299 1  72 ILE HA  1  73 ARG HA  5.000 . 5.800 4.419 4.419 4.419     . 0 0 "[ ]" 1 
       300 1  58 THR HA  1  59 VAL HA  5.000 . 5.800 4.477 4.477 4.477     . 0 0 "[ ]" 1 
       301 1  57 VAL HA  1  58 THR HA  5.000 . 5.800 4.530 4.530 4.530     . 0 0 "[ ]" 1 
       302 1   9 VAL HA  1 100 THR HA  5.000 . 5.800 3.480 3.480 3.480     . 0 0 "[ ]" 1 
       303 1  13 LEU HA  1 106 THR HB  3.000 . 3.500 3.588 3.588 3.588 0.088 1 0 "[ ]" 1 
       304 1  66 SER HA  1  91 THR HB  5.000 . 5.800 4.310 4.310 4.310     . 0 0 "[ ]" 1 
       305 1  12 ASP HA  1  56 TYR HB3 5.000 . 5.800 4.371 4.371 4.371     . 0 0 "[ ]" 1 
       306 1  12 ASP HA  1  56 TYR HB2 5.000 . 5.800 3.610 3.610 3.610     . 0 0 "[ ]" 1 
       307 1  68 GLU HA  1  69 TYR QB  5.000 . 5.800 3.962 3.962 3.962     . 0 0 "[ ]" 1 
       308 1  68 GLU HA  1  89 GLU QG  5.000 . 5.800 4.767 4.767 4.767     . 0 0 "[ ]" 1 
       309 1  68 GLU HA  1  89 GLU QB  5.000 . 5.800 2.923 2.923 2.923     . 0 0 "[ ]" 1 
       310 1  58 THR HA  1  59 VAL HB  5.000 . 5.800 5.182 5.182 5.182     . 0 0 "[ ]" 1 
       311 1  68 GLU QB  1  89 GLU HA  5.000 . 5.800 4.137 4.137 4.137     . 0 0 "[ ]" 1 
       312 1  72 ILE QG  1  82 TRP HE1 2.600 . 3.000 3.368 3.368 3.368 0.368 1 0 "[ ]" 1 
       313 1  72 ILE MG  1  82 TRP HE1 3.600 . 4.400 3.516 3.516 3.516     . 0 0 "[ ]" 1 
       314 1  72 ILE MD  1  82 TRP HE1 3.600 . 4.400 3.600 3.600 3.600     . 0 0 "[ ]" 1 
       315 1  80 VAL HB  1  82 TRP HE1 3.000 . 3.500 2.489 2.489 2.489     . 0 0 "[ ]" 1 
       316 1  80 VAL MG1 1  82 TRP HE1 2.400 . 2.700 2.625 2.625 2.625     . 0 0 "[ ]" 1 
       317 1  80 VAL MG2 1  82 TRP HE1 2.600 . 3.000 2.070 2.070 2.070     . 0 0 "[ ]" 1 
       318 1  28 SER H   1  35 TRP HE1 5.000 . 5.800 4.150 4.150 4.150     . 0 0 "[ ]" 1 
       319 1  28 SER HA  1  35 TRP HE1 3.000 . 3.500 2.192 2.192 2.192     . 0 0 "[ ]" 1 
       320 1  29 ILE HA  1  35 TRP HE1 5.000 . 5.800 5.679 5.679 5.679     . 0 0 "[ ]" 1 
       321 1  83 GLU HA  1 107 TRP HE1 5.000 . 5.800 5.872 5.872 5.872 0.072 1 0 "[ ]" 1 
       322 1  36 GLU HA  1  38 SER H   5.000 . 5.800 3.208 3.208 3.208     . 0 0 "[ ]" 1 
       323 1  21 GLU HA  1  76 SER H   5.000 . 5.800 4.387 4.387 4.387     . 0 0 "[ ]" 1 
       324 1  45 ALA HA  1  47 LYS H   5.000 . 5.800 4.146 4.146 4.146     . 0 0 "[ ]" 1 
       325 1  44 SER HA  1  46 ASP H   5.000 . 5.800 4.621 4.621 4.621     . 0 0 "[ ]" 1 
       326 1  14 THR HB  1 107 TRP H   3.600 . 4.400 3.549 3.549 3.549     . 0 0 "[ ]" 1 
       327 1  44 SER H   1  57 VAL HB  5.000 . 5.800 3.741 3.741 3.741     . 0 0 "[ ]" 1 
       328 1  44 SER H   1  57 VAL MG1 5.000 . 5.800 4.648 4.648 4.648     . 0 0 "[ ]" 1 
       329 1  44 SER H   1  57 VAL MG2 5.000 . 5.800 4.920 4.920 4.920     . 0 0 "[ ]" 1 
       330 1  43 LEU HG  1  58 THR H   5.000 . 5.800 5.178 5.178 5.178     . 0 0 "[ ]" 1 
       331 1  36 GLU HB3 1  38 SER H   3.000 . 3.500 3.523 3.523 3.523 0.023 1 0 "[ ]" 1 
       332 1  36 GLU HB2 1  38 SER H   3.600 . 4.400 4.540 4.540 4.540 0.140 1 0 "[ ]" 1 
       333 1  36 GLU QG  1  38 SER H   2.400 . 2.700 2.335 2.335 2.335     . 0 0 "[ ]" 1 
       334 1  23 ILE MD  1  55 TRP HE1 3.000 . 3.500 3.465 3.465 3.465     . 0 0 "[ ]" 1 
       335 1  13 LEU QD  1  15 ALA H   5.000 . 5.800 3.145 3.145 3.145     . 0 0 "[ ]" 1 
       336 1  13 LEU QD  1 105 ASP H   3.600 . 4.400 4.502 4.502 4.502 0.102 1 0 "[ ]" 1 
       337 1  23 ILE MD  1  74 ILE H   3.600 . 4.400 4.794 4.794 4.794 0.394 1 0 "[ ]" 1 
       338 1  28 SER H   1  32 LEU QD  3.000 . 3.500 3.743 3.743 3.743 0.243 1 0 "[ ]" 1 
       339 1   9 VAL MG1 1 102 THR H   3.600 . 4.400 3.234 3.234 3.234     . 0 0 "[ ]" 1 
       340 1  13 LEU QD  1 107 TRP H   3.600 . 4.400 1.920 1.920 1.920     . 0 0 "[ ]" 1 
       341 1  11 PHE QD  1  58 THR HA  3.600 . 4.400 3.290 3.290 3.290     . 0 0 "[ ]" 1 
       342 1  22 ASN HA  1  24 TYR QD  3.600 . 4.400 5.365 5.365 5.365 0.965 1 1  [+]  1 
       343 1  29 ILE HA  1  35 TRP HD1 5.000 . 5.800 6.045 6.045 6.045 0.245 1 0 "[ ]" 1 
       344 1  23 ILE HA  1  24 TYR QD  3.000 . 3.500 4.421 4.421 4.421 0.921 1 1  [+]  1 
       345 1  37 THR HA  1  39 ASP H   3.600 . 4.400 3.881 3.881 3.881     . 0 0 "[ ]" 1 
       346 1  28 SER HA  1  35 TRP HD1 2.400 . 2.700 3.252 3.252 3.252 0.552 1 1  [+]  1 
       347 1  28 SER QB  1  35 TRP HD1 3.600 . 4.400 4.166 4.166 4.166     . 0 0 "[ ]" 1 
       348 1  27 GLY QA  1  69 TYR QD  3.600 . 4.400 3.519 3.519 3.519     . 0 0 "[ ]" 1 
       349 1  90 TYR QD  1  92 VAL HA  2.600 . 3.000 2.841 2.841 2.841     . 0 0 "[ ]" 1 
       350 1  24 TYR QD  1  25 LEU HA  3.600 . 4.400 4.282 4.282 4.282     . 0 0 "[ ]" 1 
       351 1  24 TYR QD  1  41 ILE HA  2.600 . 3.000 4.381 4.381 4.381 1.381 1 1  [+]  1 
       352 1  24 TYR QD  1  40 GLY QA  2.600 . 3.000 2.166 2.166 2.166     . 0 0 "[ ]" 1 
       353 1  24 TYR QD  1  42 ALA HA  2.400 . 2.700 3.575 3.575 3.575 0.875 1 1  [+]  1 
       354 1  24 TYR QD  1  42 ALA MB  2.400 . 2.700 3.146 3.146 3.146 0.446 1 0 "[ ]" 1 
       355 1  24 TYR QD  1  74 ILE HB  2.400 . 2.700 1.756 1.756 1.756 0.144 1 0 "[ ]" 1 
       356 1  90 TYR QE  1  92 VAL HA  2.400 . 2.700 2.525 2.525 2.525     . 0 0 "[ ]" 1 
       357 1  90 TYR QE  1  92 VAL HB  3.600 . 4.400 4.483 4.483 4.483 0.083 1 0 "[ ]" 1 
       358 1  26 VAL HB  1  36 GLU H   5.000 . 5.800 4.142 4.142 4.142     . 0 0 "[ ]" 1 
       359 1  80 VAL HB  1  82 TRP HD1 5.000 . 5.800 1.979 1.979 1.979     . 0 0 "[ ]" 1 
       360 1  81 GLU QB  1  82 TRP HD1 5.000 . 5.800 4.784 4.784 4.784     . 0 0 "[ ]" 1 
       361 1  81 GLU QG  1  82 TRP HD1 3.600 . 4.400 4.819 4.819 4.819 0.419 1 0 "[ ]" 1 
       362 1  90 TYR QD  1  92 VAL MG1 2.600 . 3.000 3.221 3.221 3.221 0.221 1 0 "[ ]" 1 
       363 1  90 TYR QD  1  92 VAL MG2 2.400 . 2.700 1.815 1.815 1.815 0.085 1 0 "[ ]" 1 
       364 1  90 TYR QE  1  92 VAL MG1 2.400 . 2.700 2.267 2.267 2.267     . 0 0 "[ ]" 1 
       365 1  90 TYR QE  1  92 VAL MG2 2.400 . 2.700 2.634 2.634 2.634     . 0 0 "[ ]" 1 
       366 1  43 LEU QB  1  56 TYR QD  5.000 . 5.800 3.255 3.255 3.255     . 0 0 "[ ]" 1 
       367 1  43 LEU QB  1  56 TYR QE  5.000 . 5.800 4.621 4.621 4.621     . 0 0 "[ ]" 1 
       368 1  12 ASP HB3 1  56 TYR HA  5.000 . 5.800 4.315 4.315 4.315     . 0 0 "[ ]" 1 
       369 1  22 ASN QB  1  24 TYR QD  2.600 . 3.000 2.901 2.901 2.901     . 0 0 "[ ]" 1 
       370 1  26 VAL QG  1  36 GLU H       . . 3.500 1.801 1.801 1.801 0.099 1 0 "[ ]" 1 
       371 1  23 ILE MD  1  55 TRP HD1 2.600 . 3.000 3.574 3.574 3.574 0.574 1 1  [+]  1 
       372 1  13 LEU QD  1  55 TRP HD1 3.000 . 3.500 3.571 3.571 3.571 0.071 1 0 "[ ]" 1 
       373 1  31 GLN QE  1  32 LEU QD  5.000 . 5.800 2.208 2.208 2.208     . 0 0 "[ ]" 1 
       374 1  31 GLN QE  1  61 LEU QD  3.000 . 3.500 2.542 2.542 2.542     . 0 0 "[ ]" 1 
       375 1  26 VAL QG  1  35 TRP H   3.000 . 3.500 2.440 2.440 2.440     . 0 0 "[ ]" 1 
       376 1  26 VAL QG  1  35 TRP HZ2 5.000 . 5.800 4.893 4.893 4.893     . 0 0 "[ ]" 1 
       377 1  26 VAL QG  1  35 TRP HE3 2.600 . 3.000 3.088 3.088 3.088 0.088 1 0 "[ ]" 1 
       378 1  26 VAL QG  1  35 TRP HD1 5.000 . 5.800 4.901 4.901 4.901     . 0 0 "[ ]" 1 
       379 1  26 VAL QG  1  82 TRP HZ2 5.000 . 5.800 3.155 3.155 3.155     . 0 0 "[ ]" 1 
       380 1  26 VAL QG  1  82 TRP HZ3 2.400 . 2.700 2.296 2.296 2.296     . 0 0 "[ ]" 1 
       381 1  26 VAL QG  1  82 TRP HH2 2.400 . 2.700 2.179 2.179 2.179     . 0 0 "[ ]" 1 
       382 1  72 ILE MD  1  82 TRP HD1 5.000 . 5.800 4.584 4.584 4.584     . 0 0 "[ ]" 1 
       383 1  72 ILE MD  1  82 TRP HE3 5.000 . 5.800 4.311 4.311 4.311     . 0 0 "[ ]" 1 
       384 1  72 ILE MD  1  82 TRP HZ2 3.000 . 3.500 3.198 3.198 3.198     . 0 0 "[ ]" 1 
       385 1  72 ILE MD  1  82 TRP HH2 5.000 . 5.800 3.786 3.786 3.786     . 0 0 "[ ]" 1 
       386 1  23 ILE MD  1 107 TRP HZ2 5.000 . 5.800 4.061 4.061 4.061     . 0 0 "[ ]" 1 
       387 1  72 ILE MG  1  82 TRP HD1 3.000 . 3.500 3.420 3.420 3.420     . 0 0 "[ ]" 1 
       388 1  80 VAL MG1 1  82 TRP HD1 2.400 . 2.700 2.637 2.637 2.637     . 0 0 "[ ]" 1 
       389 1  80 VAL MG2 1  82 TRP HD1 2.600 . 3.000 3.361 3.361 3.361 0.361 1 0 "[ ]" 1 
       390 1  23 ILE MD  1 107 TRP HZ3 3.600 . 4.400 4.591 4.591 4.591 0.191 1 0 "[ ]" 1 
       391 1  11 PHE QD  1 103 VAL MG1 2.400 . 2.700 1.844 1.844 1.844 0.056 1 0 "[ ]" 1 
       392 1  11 PHE QD  1 103 VAL MG2 2.400 . 2.700 2.740 2.740 2.740 0.040 1 0 "[ ]" 1 
       393 1  90 TYR QD  1 103 VAL MG2 2.400 . 2.700 2.924 2.924 2.924 0.224 1 0 "[ ]" 1 
       394 1   9 VAL MG1 1  11 PHE QD  5.000 . 5.800 4.354 4.354 4.354     . 0 0 "[ ]" 1 
       395 1  11 PHE QD  1  32 LEU QD  5.000 . 5.800 4.856 4.856 4.856     . 0 0 "[ ]" 1 
       396 1   9 VAL MG1 1  90 TYR QD  2.400 . 2.700 2.763 2.763 2.763 0.063 1 0 "[ ]" 1 
       397 1  32 LEU QD  1  69 TYR QD  5.000 . 5.800 2.898 2.898 2.898     . 0 0 "[ ]" 1 
       398 1  32 LEU QD  1  69 TYR QE  3.600 . 4.400 2.331 2.331 2.331     . 0 0 "[ ]" 1 
       399 1  11 PHE QD  1  13 LEU QD  5.000 . 5.800 5.909 5.909 5.909 0.109 1 0 "[ ]" 1 
       400 1  72 ILE MD  1  82 TRP HZ3 5.000 . 5.800 4.274 4.274 4.274     . 0 0 "[ ]" 1 
       401 1  61 LEU QD  1  69 TYR QD  5.000 . 5.800 4.250 4.250 4.250     . 0 0 "[ ]" 1 
       402 1  61 LEU QD  1  69 TYR QE  5.000 . 5.800 2.609 2.609 2.609     . 0 0 "[ ]" 1 
       403 1  11 PHE QD  1  41 ILE MG  5.000 . 5.800 3.400 3.400 3.400     . 0 0 "[ ]" 1 
       404 1  11 PHE QD  1  41 ILE MD  5.000 . 5.800 3.414 3.414 3.414     . 0 0 "[ ]" 1 
       405 1  90 TYR QE  1 103 VAL MG1 3.000 . 3.500 3.575 3.575 3.575 0.075 1 0 "[ ]" 1 
       406 1  90 TYR QE  1 103 VAL MG2 2.400 . 2.700 2.398 2.398 2.398     . 0 0 "[ ]" 1 
       407 1  11 PHE QE  1 103 VAL MG1 3.000 . 3.500 2.341 2.341 2.341     . 0 0 "[ ]" 1 
       408 1  11 PHE QE  1 103 VAL MG2 5.000 . 5.800 2.389 2.389 2.389     . 0 0 "[ ]" 1 
       409 1  11 PHE HZ  1 103 VAL MG2 2.600 . 3.000 3.208 3.208 3.208 0.208 1 0 "[ ]" 1 
       410 1  11 PHE QE  1  25 LEU QD  5.000 . 5.800 2.413 2.413 2.413     . 0 0 "[ ]" 1 
       411 1  22 ASN QD  1  25 LEU QD  5.000 . 5.800 5.834 5.834 5.834 0.034 1 0 "[ ]" 1 
       412 1   9 VAL MG1 1  90 TYR QE  2.400 . 2.700 1.811 1.811 1.811 0.089 1 0 "[ ]" 1 
       413 1   9 VAL MG1 1  11 PHE HZ  5.000 . 5.800 4.023 4.023 4.023     . 0 0 "[ ]" 1 
       414 1   9 VAL MG1 1  11 PHE QE  5.000 . 5.800 3.649 3.649 3.649     . 0 0 "[ ]" 1 
       415 1  11 PHE HZ  1  32 LEU QD  5.000 . 5.800 3.385 3.385 3.385     . 0 0 "[ ]" 1 
       416 1  11 PHE QE  1  32 LEU QD  5.000 . 5.800 3.456 3.456 3.456     . 0 0 "[ ]" 1 
       417 1  29 ILE H   1  32 LEU QD  5.000 . 5.800 3.783 3.783 3.783     . 0 0 "[ ]" 1 
       418 1  29 ILE H   1  61 LEU QD  3.000 . 3.500 4.052 4.052 4.052 0.552 1 1  [+]  1 
       419 1  11 PHE QE  1  41 ILE MG  5.000 . 5.800 2.519 2.519 2.519     . 0 0 "[ ]" 1 
       420 1  11 PHE QE  1  41 ILE MD  2.400 . 2.700 2.516 2.516 2.516     . 0 0 "[ ]" 1 
       421 1  11 PHE HZ  1  41 ILE MG  2.400 . 2.700 2.827 2.827 2.827 0.127 1 0 "[ ]" 1 
       422 1  11 PHE HZ  1  41 ILE MD  2.400 . 2.700 2.494 2.494 2.494     . 0 0 "[ ]" 1 
       423 1  11 PHE QD  1  43 LEU QB  5.000 . 5.800 5.546 5.546 5.546     . 0 0 "[ ]" 1 
       424 1   9 VAL HB  1  11 PHE QD  5.000 . 5.800 3.932 3.932 3.932     . 0 0 "[ ]" 1 
       425 1  23 ILE MD  1  73 ARG HA  3.000 . 3.500 3.513 3.513 3.513 0.013 1 0 "[ ]" 1 
       426 1  23 ILE MD  1  54 LEU QD  5.000 . 5.800 5.409 5.409 5.409     . 0 0 "[ ]" 1 
       427 1  72 ILE MG  1  82 TRP HA  2.400 . 2.700 1.854 1.854 1.854 0.046 1 0 "[ ]" 1 
       428 1  13 LEU QD  1  43 LEU QD  3.000 . 3.500 2.626 2.626 2.626     . 0 0 "[ ]" 1 
       429 1  11 PHE QB  1  25 LEU QD  2.600 . 3.000 2.219 2.219 2.219     . 0 0 "[ ]" 1 
       430 1  13 LEU QD  1  55 TRP QB  5.000 . 5.800 3.203 3.203 3.203     . 0 0 "[ ]" 1 
       431 1  13 LEU QD  1  14 THR HA  2.600 . 3.000 3.247 3.247 3.247 0.247 1 0 "[ ]" 1 
       432 1  61 LEU QD  1  92 VAL MG1 3.000 . 3.500 3.723 3.723 3.723 0.223 1 0 "[ ]" 1 
       433 1  29 ILE QG  1  32 LEU QD  3.600 . 4.400 4.168 4.168 4.168     . 0 0 "[ ]" 1 
       434 1  26 VAL HA  1  32 LEU QD  3.600 . 4.400 3.622 3.622 3.622     . 0 0 "[ ]" 1 
       435 1  45 ALA MB  1  48 TYR QB  3.600 . 4.400 1.506 1.506 1.506 0.394 1 0 "[ ]" 1 
       436 1  26 VAL HB  1  37 THR HA  3.600 . 4.400 2.248 2.248 2.248     . 0 0 "[ ]" 1 
       437 1  26 VAL QG  1  37 THR HA  2.600 . 3.000 1.790 1.790 1.790 0.110 1 0 "[ ]" 1 
       438 1  26 VAL HB  1  40 GLY H   5.000 . 5.800 4.741 4.741 4.741     . 0 0 "[ ]" 1 
       439 1  26 VAL QG  1  40 GLY H   5.000 . 5.800 3.756 3.756 3.756     . 0 0 "[ ]" 1 
       440 1  37 THR HA  1  40 GLY H   3.600 . 4.400 3.270 3.270 3.270     . 0 0 "[ ]" 1 
       441 1  33 GLY H   1  37 THR HA  5.000 . 5.800 6.143 6.143 6.143 0.343 1 0 "[ ]" 1 
       442 1  37 THR HA  1  40 GLY QA  3.000 . 3.500 2.885 2.885 2.885     . 0 0 "[ ]" 1 
       443 1  26 VAL HA  1  37 THR HA  5.000 . 5.800 3.584 3.584 3.584     . 0 0 "[ ]" 1 
       444 1  36 GLU HA  1  37 THR HA  3.600 . 4.400 4.560 4.560 4.560 0.160 1 0 "[ ]" 1 
       445 1  29 ILE MD  1  31 GLN HB3 5.000 . 5.800 5.093 5.093 5.093     . 0 0 "[ ]" 1 
       446 1  29 ILE MD  1  31 GLN HB2 5.000 . 5.800 4.593 4.593 4.593     . 0 0 "[ ]" 1 
       447 1  24 TYR QB  1  72 ILE MD  3.000 . 3.500 1.722 1.722 1.722 0.178 1 0 "[ ]" 1 
       448 1  61 LEU HA  1  62 PRO QD  5.000 . 5.800 1.888 1.888 1.888 0.012 1 0 "[ ]" 1 
       449 1  61 LEU QD  1  62 PRO QD  2.600 . 3.000 3.111 3.111 3.111 0.111 1 0 "[ ]" 1 
       450 1  37 THR HA  1  72 ILE MD  3.600 . 4.400 2.248 2.248 2.248     . 0 0 "[ ]" 1 
       451 1  74 ILE MD  1  79 SER QB  2.600 . 3.000 3.171 3.171 3.171 0.171 1 0 "[ ]" 1 
       452 1  45 ALA MB  1  52 ASP HA  2.600 . 3.000 1.797 1.797 1.797 0.103 1 0 "[ ]" 1 
       453 1  12 ASP HA  1  57 VAL MG1 2.600 . 3.000 3.116 3.116 3.116 0.116 1 0 "[ ]" 1 
       454 1  24 TYR HA  1  43 LEU QD  2.600 . 3.000 2.894 2.894 2.894     . 0 0 "[ ]" 1 
       455 1   8 ALA MB  1 100 THR HA  3.000 . 3.500 3.376 3.376 3.376     . 0 0 "[ ]" 1 
       456 1   7 VAL MG1 1 100 THR HA      . . 2.700 2.740 2.740 2.740 0.040 1 0 "[ ]" 1 
       457 1  23 ILE MD  1  71 PHE QE  5.000 . 5.800 3.295 3.295 3.295     . 0 0 "[ ]" 1 
       458 1  23 ILE MD  1  71 PHE HZ  5.000 . 5.800 3.319 3.319 3.319     . 0 0 "[ ]" 1 
       459 1  11 PHE QE  1  59 VAL HB  2.600 . 3.000 3.028 3.028 3.028 0.028 1 0 "[ ]" 1 
       460 1  11 PHE QE  1  59 VAL QG  2.600 . 3.000 2.527 2.527 2.527     . 0 0 "[ ]" 1 
       461 1   9 VAL HB  1  11 PHE QE  2.600 . 3.000 2.955 2.955 2.955     . 0 0 "[ ]" 1 
       462 1   9 VAL MG2 1  11 PHE QE  2.600 . 3.000 3.125 3.125 3.125 0.125 1 0 "[ ]" 1 
       463 1  12 ASP H   1  12 ASP HB3 3.000 . 3.500 3.652 3.652 3.652 0.152 1 0 "[ ]" 1 
       464 1  12 ASP H   1  12 ASP HB2 3.600 . 4.400 2.584 2.584 2.584     . 0 0 "[ ]" 1 
       465 1  19 TYR H   1  19 TYR HB3 3.000 . 3.500 3.735 3.735 3.735 0.235 1 0 "[ ]" 1 
       466 1  19 TYR H   1  19 TYR HB2 3.000 . 3.500 2.813 2.813 2.813     . 0 0 "[ ]" 1 
       467 1  21 GLU H   1  21 GLU HB2 3.600 . 4.400 4.076 4.076 4.076     . 0 0 "[ ]" 1 
       468 1  31 GLN HA  1  31 GLN HB3 2.600 . 3.000 2.991 2.991 2.991     . 0 0 "[ ]" 1 
       469 1  31 GLN HA  1  31 GLN HB2 3.000 . 3.500 2.703 2.703 2.703     . 0 0 "[ ]" 1 
       470 1  31 GLN H   1  31 GLN HB3 3.000 . 3.500 2.927 2.927 2.927     . 0 0 "[ ]" 1 
       471 1  31 GLN H   1  31 GLN HB2 3.000 . 3.500 2.304 2.304 2.304     . 0 0 "[ ]" 1 
       472 1  36 GLU HA  1  36 GLU HB3 2.600 . 3.000 3.018 3.018 3.018 0.018 1 0 "[ ]" 1 
       473 1  36 GLU HA  1  36 GLU HB2 3.000 . 3.500 2.626 2.626 2.626     . 0 0 "[ ]" 1 
       474 1  36 GLU H   1  36 GLU HB3 3.000 . 3.500 3.223 3.223 3.223     . 0 0 "[ ]" 1 
       475 1  36 GLU H   1  36 GLU HB2 3.000 . 3.500 3.358 3.358 3.358     . 0 0 "[ ]" 1 
       476 1  44 SER HA  1  44 SER HB3 3.000 . 3.500 2.973 2.973 2.973     . 0 0 "[ ]" 1 
       477 1  44 SER HA  1  44 SER HB2 3.000 . 3.500 2.659 2.659 2.659     . 0 0 "[ ]" 1 
       478 1  44 SER H   1  44 SER HB3 3.000 . 3.500 3.134 3.134 3.134     . 0 0 "[ ]" 1 
       479 1  44 SER H   1  44 SER HB2 3.000 . 3.500 2.980 2.980 2.980     . 0 0 "[ ]" 1 
       480 1  56 TYR HA  1  56 TYR HB3 3.000 . 3.500 2.650 2.650 2.650     . 0 0 "[ ]" 1 
       481 1  56 TYR H   1  56 TYR HB2 3.600 . 4.400 3.711 3.711 3.711     . 0 0 "[ ]" 1 
       482 1  77 ASP HA  1  77 ASP HB3 2.400 . 2.700 2.262 2.262 2.262     . 0 0 "[ ]" 1 
       483 1  77 ASP HA  1  77 ASP HB2 2.400 . 2.700 2.733 2.733 2.733 0.033 1 0 "[ ]" 1 
       484 1  77 ASP H   1  77 ASP HB3 3.600 . 4.400 3.323 3.323 3.323     . 0 0 "[ ]" 1 
       485 1  77 ASP H   1  77 ASP HB2 2.600 . 3.000 3.352 3.352 3.352 0.352 1 0 "[ ]" 1 
       486 1   9 VAL MG1 1 101 ALA H   3.600 . 4.400 2.139 2.139 2.139     . 0 0 "[ ]" 1 
       487 1   9 VAL MG2 1 101 ALA H   3.000 . 3.500 3.360 3.360 3.360     . 0 0 "[ ]" 1 
       488 1  54 LEU QD  1  55 TRP HD1 3.000 . 3.500 3.397 3.397 3.397     . 0 0 "[ ]" 1 
       489 1  15 ALA MB  1  55 TRP HD1 2.400 . 2.700 2.782 2.782 2.782 0.082 1 0 "[ ]" 1 
       490 1  15 ALA MB  1 107 TRP HD1 2.400 . 2.700 2.851 2.851 2.851 0.151 1 0 "[ ]" 1 
       491 1  54 LEU HA  1  55 TRP HD1 5.000 . 5.800 2.270 2.270 2.270     . 0 0 "[ ]" 1 
       492 1  14 THR HA  1  55 TRP HD1 3.000 . 3.500 3.565 3.565 3.565 0.065 1 0 "[ ]" 1 
       493 1  18 THR HA  1  51 SER H   5.000 . 5.800 6.096 6.096 6.096 0.296 1 0 "[ ]" 1 
       494 1  22 ASN HA  1  55 TRP HE3 3.000 . 3.500 2.659 2.659 2.659     . 0 0 "[ ]" 1 
       495 1  22 ASN HA  1  55 TRP HZ3 5.000 . 5.800 1.957 1.957 1.957     . 0 0 "[ ]" 1 
       496 1  22 ASN HA  1  55 TRP HH2 5.000 . 5.800 4.225 4.225 4.225     . 0 0 "[ ]" 1 
       497 1  22 ASN HA  1  55 TRP HZ2 5.000 . 5.800 5.941 5.941 5.941 0.141 1 0 "[ ]" 1 
       498 1  71 PHE QE  1  72 ILE HA  5.000 . 5.800 3.932 3.932 3.932     . 0 0 "[ ]" 1 
       499 1  71 PHE QD  1  72 ILE HA  5.000 . 5.800 2.686 2.686 2.686     . 0 0 "[ ]" 1 
       500 1  71 PHE HZ  1  72 ILE HA  5.000 . 5.800 6.114 6.114 6.114 0.314 1 0 "[ ]" 1 
       501 1  72 ILE HA  1  82 TRP HD1 5.000 . 5.800 4.040 4.040 4.040     . 0 0 "[ ]" 1 
       502 1  23 ILE H   1  55 TRP HZ3 2.600 . 3.000 2.239 2.239 2.239     . 0 0 "[ ]" 1 
       503 1  23 ILE H   1  55 TRP HH2 3.600 . 4.400 4.467 4.467 4.467 0.067 1 0 "[ ]" 1 
       504 1  23 ILE H   1  55 TRP HZ2 5.000 . 5.800 5.642 5.642 5.642     . 0 0 "[ ]" 1 
       505 1 107 TRP HD1 1 108 ARG H   3.600 . 4.400 4.572 4.572 4.572 0.172 1 0 "[ ]" 1 
       506 1  23 ILE MD  1 107 TRP HE3 3.000 . 3.500 3.631 3.631 3.631 0.131 1 0 "[ ]" 1 
       507 1  23 ILE MD  1  71 PHE QD  5.000 . 5.800 4.607 4.607 4.607     . 0 0 "[ ]" 1 
       508 1  23 ILE MD  1 107 TRP HH2 5.000 . 5.800 4.776 4.776 4.776     . 0 0 "[ ]" 1 
       509 1  23 ILE MD  1  55 TRP HH2 5.000 . 5.800 4.217 4.217 4.217     . 0 0 "[ ]" 1 
       510 1  23 ILE MD  1  55 TRP HZ2 5.000 . 5.800 3.673 3.673 3.673     . 0 0 "[ ]" 1 
       511 1  74 ILE MD  1  80 VAL H   5.000 . 5.800 2.798 2.798 2.798     . 0 0 "[ ]" 1 
       512 1   7 VAL MG1 1 100 THR H   3.600 . 4.400 4.134 4.134 4.134     . 0 0 "[ ]" 1 
       513 1  36 GLU HB3 1  39 ASP H   3.600 . 4.400 3.228 3.228 3.228     . 0 0 "[ ]" 1 
       514 1  36 GLU HB2 1  39 ASP H   5.000 . 5.800 4.936 4.936 4.936     . 0 0 "[ ]" 1 
       515 1  36 GLU QG  1  39 ASP H   3.000 . 3.500 3.485 3.485 3.485     . 0 0 "[ ]" 1 
       516 1  14 THR H   1 106 THR MG  3.000 . 3.500 3.544 3.544 3.544 0.044 1 0 "[ ]" 1 
       517 1  13 LEU QD  1 107 TRP HH2 2.400 . 2.700 2.953 2.953 2.953 0.253 1 0 "[ ]" 1 
       518 1  13 LEU QD  1 107 TRP HE3 3.000 . 3.500 1.996 1.996 1.996     . 0 0 "[ ]" 1 
       519 1  25 LEU QD  1  69 TYR QD  3.000 . 3.500 2.036 2.036 2.036     . 0 0 "[ ]" 1 
       520 1  54 LEU QD  1  56 TYR QD  2.600 . 3.000 3.282 3.282 3.282 0.282 1 0 "[ ]" 1 
       521 1  54 LEU QD  1  56 TYR QE  5.000 . 5.800 4.686 4.686 4.686     . 0 0 "[ ]" 1 
       522 1  23 ILE HA  1  72 ILE QG  3.600 . 4.400 4.721 4.721 4.721 0.321 1 0 "[ ]" 1 
       523 1  44 SER HB3 1  52 ASP HA  3.600 . 4.400 4.505 4.505 4.505 0.105 1 0 "[ ]" 1 
       524 1   7 VAL MG2 1 100 THR HA  5.000 . 5.800 4.739 4.739 4.739     . 0 0 "[ ]" 1 
       525 1  26 VAL HA  1  32 LEU QB  5.000 . 5.800 4.514 4.514 4.514     . 0 0 "[ ]" 1 
       526 1  12 ASP HB3 1 104 THR HA  5.000 . 5.800 4.473 4.473 4.473     . 0 0 "[ ]" 1 
       527 1  12 ASP HB2 1 104 THR HA  5.000 . 5.800 3.301 3.301 3.301     . 0 0 "[ ]" 1 
       528 1 105 ASP HA  1 106 THR MG  3.000 . 3.500 2.865 2.865 2.865     . 0 0 "[ ]" 1 
       529 1  71 PHE HA  1  72 ILE QG  3.000 . 3.500 4.068 4.068 4.068 0.568 1 1  [+]  1 
       530 1  13 LEU QD  1 107 TRP HA  3.000 . 3.500 3.030 3.030 3.030     . 0 0 "[ ]" 1 
       531 1  26 VAL QG  1  35 TRP HA  3.000 . 3.500 2.787 2.787 2.787     . 0 0 "[ ]" 1 
       532 1  10 THR HA  1  11 PHE QD  2.600 . 3.000 3.072 3.072 3.072 0.072 1 0 "[ ]" 1 
       533 1  55 TRP HA  1  56 TYR QD  3.600 . 4.400 3.192 3.192 3.192     . 0 0 "[ ]" 1 
       534 1  35 TRP HH2 1  68 GLU HA  5.000 . 5.800 5.731 5.731 5.731     . 0 0 "[ ]" 1 
       535 1  35 TRP HH2 1  69 TYR HA  5.000 . 5.800 5.827 5.827 5.827 0.027 1 0 "[ ]" 1 
       536 1  35 TRP HZ2 1  68 GLU HA  3.600 . 4.400 4.561 4.561 4.561 0.161 1 0 "[ ]" 1 
       537 1  35 TRP HZ2 1  69 TYR HA  5.000 . 5.800 5.821 5.821 5.821 0.021 1 0 "[ ]" 1 
       538 1  66 SER HA  1  69 TYR QD  5.000 . 5.800 6.081 6.081 6.081 0.281 1 0 "[ ]" 1 
       539 1  29 ILE HA  1  33 GLY H   5.000 . 5.800 5.825 5.825 5.825 0.025 1 0 "[ ]" 1 
       540 1  47 LYS QE  1  56 TYR QD  2.600 . 3.000 2.062 2.062 2.062     . 0 0 "[ ]" 1 
       541 1  47 LYS QE  1  56 TYR QE  2.400 . 2.700 2.687 2.687 2.687     . 0 0 "[ ]" 1 
       542 1  47 LYS QG  1  56 TYR QD  3.600 . 4.400 3.763 3.763 3.763     . 0 0 "[ ]" 1 
       543 1  47 LYS QG  1  56 TYR QE  3.000 . 3.500 3.523 3.523 3.523 0.023 1 0 "[ ]" 1 
       544 1  47 LYS QB  1  56 TYR QD  5.000 . 5.800 5.189 5.189 5.189     . 0 0 "[ ]" 1 
       545 1  47 LYS QB  1  56 TYR QE  5.000 . 5.800 5.444 5.444 5.444     . 0 0 "[ ]" 1 
       546 1   8 ALA H   1   9 VAL MG2 3.600 . 4.400 4.286 4.286 4.286     . 0 0 "[ ]" 1 
       547 1   8 ALA H   1 100 THR MG  3.600 . 4.400 1.901 1.901 1.901     . 0 0 "[ ]" 1 
       548 1  43 LEU QD  1  56 TYR HA  5.000 . 5.800 3.038 3.038 3.038     . 0 0 "[ ]" 1 
       549 1  26 VAL HA  1  35 TRP H   5.000 . 5.800 5.343 5.343 5.343     . 0 0 "[ ]" 1 
       550 1  13 LEU QD  1 107 TRP HD1 5.000 . 5.800 4.117 4.117 4.117     . 0 0 "[ ]" 1 
       551 1  44 SER H   1  58 THR H   5.000 . 5.800 5.944 5.944 5.944 0.144 1 0 "[ ]" 1 
       552 1  41 ILE MG  1  42 ALA H   5.000 . 5.800 3.464 3.464 3.464     . 0 0 "[ ]" 1 
       553 1 103 VAL HB  1 104 THR H   5.000 . 5.800 4.325 4.325 4.325     . 0 0 "[ ]" 1 
       554 1  17 THR H   1  55 TRP HE1 5.000 . 5.800 3.006 3.006 3.006     . 0 0 "[ ]" 1 
       555 1  16 THR HA  1  55 TRP HE1 3.000 . 3.500 2.430 2.430 2.430     . 0 0 "[ ]" 1 
       556 1  16 THR MG  1  55 TRP HE1 2.400 . 2.700 3.308 3.308 3.308 0.608 1 1  [+]  1 
       557 1  48 TYR QD  1  55 TRP HE1 5.000 . 5.800 6.051 6.051 6.051 0.251 1 0 "[ ]" 1 
       558 1  48 TYR QE  1  55 TRP HE1 5.000 . 5.800 5.891 5.891 5.891 0.091 1 0 "[ ]" 1 
       559 1  55 TRP H   1  55 TRP HZ2 5.000 . 5.800 5.814 5.814 5.814 0.014 1 0 "[ ]" 1 
       560 1  23 ILE MG  1  71 PHE QD  5.000 . 5.800 4.481 4.481 4.481     . 0 0 "[ ]" 1 
       561 1  24 TYR QD  1  41 ILE MD  5.000 . 5.800 5.156 5.156 5.156     . 0 0 "[ ]" 1 
       562 1  24 TYR QD  1  41 ILE MG  5.000 . 5.800 5.366 5.366 5.366     . 0 0 "[ ]" 1 
       563 1  24 TYR QD  1  72 ILE QG  5.000 . 5.800 3.351 3.351 3.351     . 0 0 "[ ]" 1 
       564 1  24 TYR QD  1  72 ILE MG  5.000 . 5.800 4.662 4.662 4.662     . 0 0 "[ ]" 1 
       565 1  24 TYR QD  1  74 ILE MG  5.000 . 5.800 3.049 3.049 3.049     . 0 0 "[ ]" 1 
       566 1  27 GLY QA  1  35 TRP HZ3 5.000 . 5.800 5.815 5.815 5.815 0.015 1 0 "[ ]" 1 
       567 1  29 ILE QG  1  67 PHE QD  2.400 . 2.700 2.465 2.465 2.465     . 0 0 "[ ]" 1 
       568 1  29 ILE MG  1  67 PHE QD  2.400 . 2.700 2.848 2.848 2.848 0.148 1 0 "[ ]" 1 
       569 1  29 ILE MD  1  67 PHE QD  2.400 . 2.700 1.906 1.906 1.906     . 0 0 "[ ]" 1 
       570 1  35 TRP HH2 1  68 GLU QB  5.000 . 5.800 3.109 3.109 3.109     . 0 0 "[ ]" 1 
       571 1  47 LYS QD  1  56 TYR QD  5.000 . 5.800 4.024 4.024 4.024     . 0 0 "[ ]" 1 
       572 1  47 LYS QD  1  56 TYR QE  5.000 . 5.800 4.756 4.756 4.756     . 0 0 "[ ]" 1 
       573 1  35 TRP HA  1  82 TRP HZ3 5.000 . 5.800 1.876 1.876 1.876 0.024 1 0 "[ ]" 1 
       574 1  35 TRP QB  1  82 TRP HZ3 5.000 . 5.800 3.677 3.677 3.677     . 0 0 "[ ]" 1 
       575 1  35 TRP HA  1  82 TRP HH2 3.600 . 4.400 1.851 1.851 1.851 0.049 1 0 "[ ]" 1 
       576 1  35 TRP QB  1  82 TRP HH2 3.000 . 3.500 3.676 3.676 3.676 0.176 1 0 "[ ]" 1 
       577 1   6 ALA MB  1  60 THR MG  2.400 . 2.700 2.707 2.707 2.707 0.007 1 0 "[ ]" 1 
       578 1   7 VAL HA  1  92 VAL MG1 3.600 . 4.400 3.451 3.451 3.451     . 0 0 "[ ]" 1 
       579 1   7 VAL HA  1  92 VAL MG2 3.600 . 4.400 4.682 4.682 4.682 0.282 1 0 "[ ]" 1 
       580 1   7 VAL HB  1  92 VAL MG1 2.600 . 3.000 3.152 3.152 3.152 0.152 1 0 "[ ]" 1 
       581 1   7 VAL MG1 1  90 TYR QE  3.000 . 3.500 2.927 2.927 2.927     . 0 0 "[ ]" 1 
       582 1   7 VAL MG1 1  92 VAL MG1 2.600 . 3.000 1.747 1.747 1.747 0.153 1 0 "[ ]" 1 
       583 1   7 VAL MG1 1  92 VAL MG2 2.400 . 2.700 2.084 2.084 2.084     . 0 0 "[ ]" 1 
       584 1   7 VAL MG1 1  61 LEU QB  2.600 . 3.000 3.064 3.064 3.064 0.064 1 0 "[ ]" 1 
       585 1   7 VAL MG1 1 101 ALA H   2.600 . 3.000 3.244 3.244 3.244 0.244 1 0 "[ ]" 1 
       586 1   8 ALA MB  1  58 THR MG  2.600 . 3.000 3.072 3.072 3.072 0.072 1 0 "[ ]" 1 
       587 1   8 ALA MB  1  60 THR MG  3.600 . 4.400 1.907 1.907 1.907     . 0 0 "[ ]" 1 
       588 1   9 VAL H   1  61 LEU H   5.000 . 5.800 4.554 4.554 4.554     . 0 0 "[ ]" 1 
       589 1  29 ILE MD  1  61 LEU QD  5.000 . 5.800 3.309 3.309 3.309     . 0 0 "[ ]" 1 
       590 1  37 THR MG  1  82 TRP HD1 3.000 . 3.500 3.679 3.679 3.679 0.179 1 0 "[ ]" 1 
       591 1  37 THR MG  1  82 TRP HZ2 2.600 . 3.000 1.720 1.720 1.720 0.180 1 0 "[ ]" 1 
       592 1  67 PHE HA  1  67 PHE QD  5.000 . 5.800 2.823 2.823 2.823     . 0 0 "[ ]" 1 
       593 1  67 PHE QB  1  67 PHE QD  5.000 . 5.800 2.150 2.150 2.150     . 0 0 "[ ]" 1 
       594 1  90 TYR H   1  90 TYR QD  3.000 . 3.500 3.992 3.992 3.992 0.492 1 0 "[ ]" 1 
       595 1  67 PHE HA  1  69 TYR QD  5.000 . 5.800 4.952 4.952 4.952     . 0 0 "[ ]" 1 
       596 1  67 PHE QB  1  69 TYR QD  5.000 . 5.800 3.170 3.170 3.170     . 0 0 "[ ]" 1 
       597 1  40 GLY H   1  41 ILE HA  5.000 . 5.800 4.818 4.818 4.818     . 0 0 "[ ]" 1 
       598 1  40 GLY H   1  41 ILE QG  5.000 . 5.800 4.769 4.769 4.769     . 0 0 "[ ]" 1 
       599 1  25 LEU H   1  41 ILE HA  5.000 . 5.800 4.106 4.106 4.106     . 0 0 "[ ]" 1 
       600 1  16 THR H   1  23 ILE MD  5.000 . 5.800 3.343 3.343 3.343     . 0 0 "[ ]" 1 
       601 1  83 GLU HA  1 107 TRP HZ2 3.600 . 4.400 4.390 4.390 4.390     . 0 0 "[ ]" 1 
       602 1  83 GLU QB  1 107 TRP HZ2 3.600 . 4.400 2.111 2.111 2.111     . 0 0 "[ ]" 1 
       603 1  81 GLU QB  1 107 TRP HZ2 3.600 . 4.400 4.212 4.212 4.212     . 0 0 "[ ]" 1 
       604 1  81 GLU QG  1 107 TRP HZ2 3.000 . 3.500 3.535 3.535 3.535 0.035 1 0 "[ ]" 1 
       605 1  32 LEU QD  1  41 ILE MD  2.600 . 3.000 1.764 1.764 1.764 0.136 1 0 "[ ]" 1 
       606 1  32 LEU QD  1  41 ILE MG  2.600 . 3.000 3.073 3.073 3.073 0.073 1 0 "[ ]" 1 
       607 1  55 TRP H   1  55 TRP HD1 5.000 . 5.800 2.168 2.168 2.168     . 0 0 "[ ]" 1 
       608 1  27 GLY H   1  32 LEU QD  5.000 . 5.800 2.309 2.309 2.309     . 0 0 "[ ]" 1 
       609 1  27 GLY H   1  32 LEU HG  5.000 . 5.800 1.854 1.854 1.854 0.046 1 0 "[ ]" 1 
       610 1  27 GLY H   1  32 LEU QB  5.000 . 5.800 2.619 2.619 2.619     . 0 0 "[ ]" 1 
       611 1  75 GLU HA  1  77 ASP H   5.000 . 5.800 4.417 4.417 4.417     . 0 0 "[ ]" 1 
       612 1  75 GLU QB  1  77 ASP H   5.000 . 5.800 2.917 2.917 2.917     . 0 0 "[ ]" 1 
       613 1  75 GLU QG  1  77 ASP H   3.600 . 4.400 2.296 2.296 2.296     . 0 0 "[ ]" 1 
       614 1  75 GLU H   1  77 ASP H   5.000 . 5.800 5.365 5.365 5.365     . 0 0 "[ ]" 1 
       615 1  76 SER H   1  79 SER H   5.000 . 5.800 5.845 5.845 5.845 0.045 1 0 "[ ]" 1 
       616 1  76 SER H   1  78 ASP H   5.000 . 5.800 4.854 4.854 4.854     . 0 0 "[ ]" 1 
       617 1  11 PHE H   1  59 VAL H   5.000 . 5.800 4.351 4.351 4.351     . 0 0 "[ ]" 1 
       618 1  36 GLU H   1  39 ASP QB  5.000 . 5.800 5.557 5.557 5.557     . 0 0 "[ ]" 1 
       619 1  29 ILE HA  1  30 SER HA  5.000 . 5.800 4.251 4.251 4.251     . 0 0 "[ ]" 1 
       620 1  29 ILE HA  1  32 LEU HA  5.000 . 5.800 6.388 6.388 6.388 0.588 1 1  [+]  1 
       621 1  25 LEU H   1  41 ILE HB  3.600 . 4.400 3.439 3.439 3.439     . 0 0 "[ ]" 1 
       622 1  22 ASN H   1  74 ILE MD  3.000 . 3.500 3.771 3.771 3.771 0.271 1 0 "[ ]" 1 
       623 1  13 LEU QD  1 108 ARG H   5.000 . 5.800 4.711 4.711 4.711     . 0 0 "[ ]" 1 
       624 1  48 TYR QD  1  52 ASP HA  5.000 . 5.800 3.143 3.143 3.143     . 0 0 "[ ]" 1 
       625 1  47 LYS QB  1  54 LEU QD  5.000 . 5.800 4.394 4.394 4.394     . 0 0 "[ ]" 1 
       626 1  47 LYS QG  1  54 LEU QD  5.000 . 5.800 4.807 4.807 4.807     . 0 0 "[ ]" 1 
       627 1  47 LYS QD  1  54 LEU QD  5.000 . 5.800 4.364 4.364 4.364     . 0 0 "[ ]" 1 
       628 1  48 TYR QD  1  53 PRO QD  2.600 . 3.000 1.833 1.833 1.833 0.067 1 0 "[ ]" 1 
       629 1  48 TYR QD  1  53 PRO QG  5.000 . 5.800 2.865 2.865 2.865     . 0 0 "[ ]" 1 
       630 1  53 PRO QD  1  55 TRP HD1 5.000 . 5.800 5.294 5.294 5.294     . 0 0 "[ ]" 1 
       631 1  90 TYR QD  1  92 VAL QG  5.000 . 5.800 1.806 1.806 1.806 0.094 1 0 "[ ]" 1 
       632 1  90 TYR QE  1  92 VAL QG  5.000 . 5.800 2.142 2.142 2.142     . 0 0 "[ ]" 1 
       633 1  53 PRO QD  1  54 LEU H   5.000 . 5.800 2.740 2.740 2.740     . 0 0 "[ ]" 1 
       634 1  53 PRO QG  1  54 LEU H   5.000 . 5.800 3.058 3.058 3.058     . 0 0 "[ ]" 1 
       635 1  90 TYR QD  1 101 ALA MB  5.000 . 5.800 4.497 4.497 4.497     . 0 0 "[ ]" 1 
       636 1  90 TYR QE  1 101 ALA MB  5.000 . 5.800 2.517 2.517 2.517     . 0 0 "[ ]" 1 
       637 1  77 ASP H   1  79 SER H   5.000 . 5.800 4.873 4.873 4.873     . 0 0 "[ ]" 1 
       638 1  16 THR MG  1  53 PRO QG  5.000 . 5.800 5.902 5.902 5.902 0.102 1 0 "[ ]" 1 
       639 1  16 THR MG  1  53 PRO QB  5.000 . 5.800 4.237 4.237 4.237     . 0 0 "[ ]" 1 
       640 1  16 THR HA  1  53 PRO QG  5.000 . 5.800 4.095 4.095 4.095     . 0 0 "[ ]" 1 
       641 1  16 THR HA  1  53 PRO QB  5.000 . 5.800 2.218 2.218 2.218     . 0 0 "[ ]" 1 
       642 1  17 THR H   1  54 LEU QD  5.000 . 5.800 5.891 5.891 5.891 0.091 1 0 "[ ]" 1 
       643 1  53 PRO QB  1  55 TRP HE1 3.600 . 4.400 3.951 3.951 3.951     . 0 0 "[ ]" 1 
       644 1  53 PRO QG  1  55 TRP HE1 5.000 . 5.800 5.424 5.424 5.424     . 0 0 "[ ]" 1 
       645 1  17 THR H   1  53 PRO QB  5.000 . 5.800 2.889 2.889 2.889     . 0 0 "[ ]" 1 
       646 1  17 THR H   1  53 PRO QG  5.000 . 5.800 4.205 4.205 4.205     . 0 0 "[ ]" 1 
       647 1  83 GLU QB  1  86 PRO QD  5.000 . 5.800 3.329 3.329 3.329     . 0 0 "[ ]" 1 
       648 1  52 ASP H   1  53 PRO QD  5.000 . 5.800 1.715 1.715 1.715 0.185 1 0 "[ ]" 1 
       649 1  45 ALA MB  1  48 TYR QD  3.000 . 3.500 2.061 2.061 2.061     . 0 0 "[ ]" 1 
       650 1  48 TYR QD  1  54 LEU QD  3.000 . 3.500 2.131 2.131 2.131     . 0 0 "[ ]" 1 
       651 1  29 ILE MG  1  32 LEU H   5.000 . 5.800 2.030 2.030 2.030     . 0 0 "[ ]" 1 
       652 1  29 ILE MD  1  32 LEU H   5.000 . 5.800 4.212 4.212 4.212     . 0 0 "[ ]" 1 
       653 1  33 GLY H   1  39 ASP QB  5.000 . 5.800 2.476 2.476 2.476     . 0 0 "[ ]" 1 
       654 1  75 GLU H   1  80 VAL QG  5.000 . 5.800 3.622 3.622 3.622     . 0 0 "[ ]" 1 
       655 1  15 ALA H   1  53 PRO QB  5.000 . 5.800 4.973 4.973 4.973     . 0 0 "[ ]" 1 
       656 1  17 THR H   1  48 TYR QD  5.000 . 5.800 5.909 5.909 5.909 0.109 1 0 "[ ]" 1 
       657 1  30 SER HA  1  34 ASP H   5.000 . 5.800 6.102 6.102 6.102 0.302 1 0 "[ ]" 1 
       658 1  92 VAL MG2 1  99 SER HA  5.000 . 5.800 5.621 5.621 5.621     . 0 0 "[ ]" 1 
       659 1  83 GLU QB  1 107 TRP HH2 5.000 . 5.800 1.870 1.870 1.870 0.030 1 0 "[ ]" 1 
       660 1  83 GLU QB  1 107 TRP HD1 5.000 . 5.800 5.499 5.499 5.499     . 0 0 "[ ]" 1 
       661 1  64 GLY QA  1  93 PRO HA  5.000 . 5.800 3.966 3.966 3.966     . 0 0 "[ ]" 1 
       662 1   1 CYS QB  1   2 THR H   5.000 . 5.800 1.897 1.897 1.897 0.003 1 0 "[ ]" 1 
       663 1   1 CYS QB  1   3 THR H   5.000 . 5.800 3.774 3.774 3.774     . 0 0 "[ ]" 1 
       664 1   7 VAL H   1  62 PRO HA  5.000 . 5.800 2.823 2.823 2.823     . 0 0 "[ ]" 1 
       665 1  31 GLN QE  1  59 VAL QG  5.000 . 5.800 2.651 2.651 2.651     . 0 0 "[ ]" 1 
       666 1  86 PRO QD  1 108 ARG H   5.000 . 5.800 5.989 5.989 5.989 0.189 1 0 "[ ]" 1 
       667 1  86 PRO QG  1 108 ARG H   5.000 . 5.800 5.218 5.218 5.218     . 0 0 "[ ]" 1 
       668 1  19 TYR QD  1  53 PRO QG  5.000 . 5.800 5.301 5.301 5.301     . 0 0 "[ ]" 1 
       669 1  19 TYR QE  1  53 PRO QG  5.000 . 5.800 5.945 5.945 5.945 0.145 1 0 "[ ]" 1 
       670 1  19 TYR H   1  76 SER QB  5.000 . 5.800 5.887 5.887 5.887 0.087 1 0 "[ ]" 1 
       671 1   6 ALA H   1  62 PRO QB  5.000 . 5.800 4.045 4.045 4.045     . 0 0 "[ ]" 1 
       672 1  75 GLU H   1  79 SER QB  5.000 . 5.800 4.597 4.597 4.597     . 0 0 "[ ]" 1 
       673 1  18 THR MG  1  78 ASP H   5.000 . 5.800 5.830 5.830 5.830 0.030 1 0 "[ ]" 1 
       674 1  21 GLU HA  1  75 GLU QB  5.000 . 5.800 5.809 5.809 5.809 0.009 1 0 "[ ]" 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              73
    _Distance_constraint_stats_list.Viol_count                    12
    _Distance_constraint_stats_list.Viol_total                    1.090
    _Distance_constraint_stats_list.Viol_max                      0.277
    _Distance_constraint_stats_list.Viol_rms                      0.0447
    _Distance_constraint_stats_list.Viol_average_all_restraints   0.0149
    _Distance_constraint_stats_list.Viol_average_violations_only  0.0908
    _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   6 ALA 0.000 0.000 . 0 "[ ]" 
       1   8 ALA 0.046 0.046 1 0 "[ ]" 
       1   9 VAL 0.000 0.000 . 0 "[ ]" 
       1  10 THR 0.000 0.000 . 0 "[ ]" 
       1  11 PHE 0.000 0.000 . 0 "[ ]" 
       1  12 ASP 0.000 0.000 . 0 "[ ]" 
       1  13 LEU 0.068 0.068 1 0 "[ ]" 
       1  14 THR 0.030 0.030 1 0 "[ ]" 
       1  15 ALA 0.000 0.000 . 0 "[ ]" 
       1  22 ASN 0.000 0.000 . 0 "[ ]" 
       1  23 ILE 0.130 0.084 1 0 "[ ]" 
       1  24 TYR 0.000 0.000 . 0 "[ ]" 
       1  25 LEU 0.000 0.000 . 0 "[ ]" 
       1  26 VAL 0.063 0.063 1 0 "[ ]" 
       1  27 GLY 0.055 0.055 1 0 "[ ]" 
       1  28 SER 0.000 0.000 . 0 "[ ]" 
       1  29 ILE 0.000 0.000 . 0 "[ ]" 
       1  30 SER 0.277 0.277 1 0 "[ ]" 
       1  40 GLY 0.063 0.063 1 0 "[ ]" 
       1  41 ILE 0.000 0.000 . 0 "[ ]" 
       1  42 ALA 0.000 0.000 . 0 "[ ]" 
       1  43 LEU 0.000 0.000 . 0 "[ ]" 
       1  44 SER 0.000 0.000 . 0 "[ ]" 
       1  55 TRP 0.068 0.068 1 0 "[ ]" 
       1  56 TYR 0.000 0.000 . 0 "[ ]" 
       1  57 VAL 0.000 0.000 . 0 "[ ]" 
       1  58 THR 0.000 0.000 . 0 "[ ]" 
       1  59 VAL 0.000 0.000 . 0 "[ ]" 
       1  60 THR 0.046 0.046 1 0 "[ ]" 
       1  61 LEU 0.000 0.000 . 0 "[ ]" 
       1  63 ALA 0.000 0.000 . 0 "[ ]" 
       1  65 GLU 0.000 0.000 . 0 "[ ]" 
       1  66 SER 0.049 0.049 1 0 "[ ]" 
       1  67 PHE 0.344 0.277 1 0 "[ ]" 
       1  68 GLU 0.000 0.000 . 0 "[ ]" 
       1  69 TYR 0.055 0.055 1 0 "[ ]" 
       1  70 LYS 0.000 0.000 . 0 "[ ]" 
       1  71 PHE 0.000 0.000 . 0 "[ ]" 
       1  72 ILE 0.305 0.205 1 0 "[ ]" 
       1  73 ARG 0.084 0.084 1 0 "[ ]" 
       1  74 ILE 0.046 0.046 1 0 "[ ]" 
       1  75 GLU 0.000 0.000 . 0 "[ ]" 
       1  81 GLU 0.000 0.000 . 0 "[ ]" 
       1  82 TRP 0.205 0.205 1 0 "[ ]" 
       1  83 GLU 0.099 0.099 1 0 "[ ]" 
       1  88 ARG 0.000 0.000 . 0 "[ ]" 
       1  89 GLU 0.067 0.067 1 0 "[ ]" 
       1  90 TYR 0.000 0.000 . 0 "[ ]" 
       1  91 THR 0.049 0.049 1 0 "[ ]" 
       1  92 VAL 0.000 0.000 . 0 "[ ]" 
       1 100 THR 0.000 0.000 . 0 "[ ]" 
       1 101 ALA 0.000 0.000 . 0 "[ ]" 
       1 102 THR 0.000 0.000 . 0 "[ ]" 
       1 103 VAL 0.000 0.000 . 0 "[ ]" 
       1 104 THR 0.000 0.000 . 0 "[ ]" 
       1 105 ASP 0.000 0.000 . 0 "[ ]" 
       1 106 THR 0.030 0.030 1 0 "[ ]" 
       1 107 TRP 0.000 0.000 . 0 "[ ]" 
    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  6 ALA HA 1  63 ALA H  3.600 . 4.400 3.725 3.725 3.725     . 0 0 "[ ]" 2 
        2 1  8 ALA HA 1  61 LEU H  5.000 . 5.800 3.723 3.723 3.723     . 0 0 "[ ]" 2 
        3 1  8 ALA HA 1  60 THR HA 5.000 . 5.800 1.854 1.854 1.854 0.046 1 0 "[ ]" 2 
        4 1  9 VAL H  1  60 THR HA 3.600 . 4.400 2.870 2.870 2.870     . 0 0 "[ ]" 2 
        5 1  9 VAL H  1  59 VAL H  5.000 . 5.800 3.554 3.554 3.554     . 0 0 "[ ]" 2 
        6 1 10 THR HA 1  59 VAL H  5.000 . 5.800 3.793 3.793 3.793     . 0 0 "[ ]" 2 
        7 1 10 THR HA 1  58 THR HA 5.000 . 5.800 2.159 2.159 2.159     . 0 0 "[ ]" 2 
        8 1 11 PHE H  1  58 THR HA 3.600 . 4.400 3.313 3.313 3.313     . 0 0 "[ ]" 2 
        9 1 11 PHE H  1  57 VAL H  3.600 . 4.400 3.767 3.767 3.767     . 0 0 "[ ]" 2 
       10 1 12 ASP HA 1  57 VAL H  5.000 . 5.800 3.833 3.833 3.833     . 0 0 "[ ]" 2 
       11 1 12 ASP HA 1  56 TYR HA 3.600 . 4.400 2.140 2.140 2.140     . 0 0 "[ ]" 2 
       12 1 13 LEU H  1  56 TYR HA 3.600 . 4.400 2.860 2.860 2.860     . 0 0 "[ ]" 2 
       13 1 13 LEU H  1  55 TRP H  5.000 . 5.800 5.868 5.868 5.868 0.068 1 0 "[ ]" 2 
       14 1 14 THR HA 1  55 TRP H  5.000 . 5.800 5.049 5.049 5.049     . 0 0 "[ ]" 2 
       15 1 15 ALA H  1  55 TRP H  5.000 . 5.800 4.151 4.151 4.151     . 0 0 "[ ]" 2 
       16 1  8 ALA H  1 100 THR HA 5.000 . 5.800 2.985 2.985 2.985     . 0 0 "[ ]" 2 
       17 1  9 VAL HA 1 101 ALA H  5.000 . 5.800 2.334 2.334 2.334     . 0 0 "[ ]" 2 
       18 1  9 VAL HA 1 102 THR HA 5.000 . 5.800 3.977 3.977 3.977     . 0 0 "[ ]" 2 
       19 1 10 THR H  1 101 ALA H  5.000 . 5.800 3.976 3.976 3.976     . 0 0 "[ ]" 2 
       20 1 10 THR H  1 102 THR HA 3.600 . 4.400 2.412 2.412 2.412     . 0 0 "[ ]" 2 
       21 1 10 THR H  1 103 VAL H  5.000 . 5.800 4.183 4.183 4.183     . 0 0 "[ ]" 2 
       22 1 11 PHE HA 1 103 VAL H  5.000 . 5.800 2.724 2.724 2.724     . 0 0 "[ ]" 2 
       23 1 12 ASP H  1 103 VAL H  5.000 . 5.800 4.242 4.242 4.242     . 0 0 "[ ]" 2 
       24 1 12 ASP H  1 104 THR HA 5.000 . 5.800 2.237 2.237 2.237     . 0 0 "[ ]" 2 
       25 1 12 ASP H  1 105 ASP H  5.000 . 5.800 3.232 3.232 3.232     . 0 0 "[ ]" 2 
       26 1 13 LEU HA 1 105 ASP H  5.000 . 5.800 3.075 3.075 3.075     . 0 0 "[ ]" 2 
       27 1 13 LEU HA 1 106 THR HA 5.000 . 5.800 2.539 2.539 2.539     . 0 0 "[ ]" 2 
       28 1 14 THR H  1 106 THR HA 5.000 . 5.800 1.870 1.870 1.870 0.030 1 0 "[ ]" 2 
       29 1 14 THR H  1 107 TRP H  5.000 . 5.800 3.271 3.271 3.271     . 0 0 "[ ]" 2 
       30 1 15 ALA HA 1 107 TRP H  5.000 . 5.800 3.542 3.542 3.542     . 0 0 "[ ]" 2 
       31 1 23 ILE H  1  43 LEU H  5.000 . 5.800 3.226 3.226 3.226     . 0 0 "[ ]" 2 
       32 1 24 TYR HA 1  43 LEU H  5.000 . 5.800 3.191 3.191 3.191     . 0 0 "[ ]" 2 
       33 1 24 TYR HA 1  42 ALA HA 5.000 . 5.800 2.128 2.128 2.128     . 0 0 "[ ]" 2 
       34 1 25 LEU H  1  43 LEU H  5.000 . 5.800 4.737 4.737 4.737     . 0 0 "[ ]" 2 
       35 1 25 LEU H  1  42 ALA HA 3.600 . 4.400 3.344 3.344 3.344     . 0 0 "[ ]" 2 
       36 1 25 LEU H  1  41 ILE H  5.000 . 5.800 1.971 1.971 1.971     . 0 0 "[ ]" 2 
       37 1 26 VAL HA 1  41 ILE H  5.000 . 5.800 3.314 3.314 3.314     . 0 0 "[ ]" 2 
       38 1 26 VAL HA 1  40 GLY QA 3.600 . 4.400 1.837 1.837 1.837 0.063 1 0 "[ ]" 2 
       39 1 22 ASN H  1  75 GLU HA 5.000 . 5.800 3.452 3.452 3.452     . 0 0 "[ ]" 2 
       40 1 22 ASN H  1  74 ILE H  3.600 . 4.400 4.311 4.311 4.311     . 0 0 "[ ]" 2 
       41 1 23 ILE HA 1  74 ILE H  5.000 . 5.800 1.854 1.854 1.854 0.046 1 0 "[ ]" 2 
       42 1 23 ILE HA 1  73 ARG HA 5.000 . 5.800 1.816 1.816 1.816 0.084 1 0 "[ ]" 2 
       43 1 24 TYR H  1  73 ARG HA 5.000 . 5.800 2.090 2.090 2.090     . 0 0 "[ ]" 2 
       44 1 24 TYR H  1  72 ILE H  5.000 . 5.800 4.297 4.297 4.297     . 0 0 "[ ]" 2 
       45 1 25 LEU HA 1  72 ILE H  5.000 . 5.800 2.956 2.956 2.956     . 0 0 "[ ]" 2 
       46 1 25 LEU HA 1  71 PHE HA 5.000 . 5.800 2.174 2.174 2.174     . 0 0 "[ ]" 2 
       47 1 26 VAL H  1  71 PHE HA 5.000 . 5.800 2.692 2.692 2.692     . 0 0 "[ ]" 2 
       48 1 26 VAL H  1  70 LYS H  5.000 . 5.800 5.253 5.253 5.253     . 0 0 "[ ]" 2 
       49 1 27 GLY QA 1  70 LYS H  5.000 . 5.800 2.151 2.151 2.151     . 0 0 "[ ]" 2 
       50 1 27 GLY QA 1  69 TYR HA 5.000 . 5.800 1.845 1.845 1.845 0.055 1 0 "[ ]" 2 
       51 1 28 SER H  1  69 TYR HA 5.000 . 5.800 3.518 3.518 3.518     . 0 0 "[ ]" 2 
       52 1 28 SER H  1  68 GLU H  5.000 . 5.800 2.265 2.265 2.265     . 0 0 "[ ]" 2 
       53 1 29 ILE HA 1  68 GLU H  5.000 . 5.800 4.609 4.609 4.609     . 0 0 "[ ]" 2 
       54 1 29 ILE HA 1  67 PHE HA 5.000 . 5.800 4.042 4.042 4.042     . 0 0 "[ ]" 2 
       55 1 30 SER H  1  67 PHE HA 5.000 . 5.800 6.077 6.077 6.077 0.277 1 0 "[ ]" 2 
       56 1 44 SER H  1  56 TYR H  5.000 . 5.800 3.020 3.020 3.020     . 0 0 "[ ]" 2 
       57 1 44 SER H  1  57 VAL HA 3.600 . 4.400 3.938 3.938 3.938     . 0 0 "[ ]" 2 
       58 1 74 ILE HA 1  81 GLU H  3.600 . 4.400 3.533 3.533 3.533     . 0 0 "[ ]" 2 
       59 1 73 ARG H  1  81 GLU H  5.000 . 5.800 3.006 3.006 3.006     . 0 0 "[ ]" 2 
       60 1 73 ARG H  1  82 TRP HA 5.000 . 5.800 3.553 3.553 3.553     . 0 0 "[ ]" 2 
       61 1 72 ILE HA 1  82 TRP HA 5.000 . 5.800 1.695 1.695 1.695 0.205 1 0 "[ ]" 2 
       62 1 72 ILE HA 1  83 GLU H  5.000 . 5.800 1.801 1.801 1.801 0.099 1 0 "[ ]" 2 
       63 1 71 PHE H  1  83 GLU H  5.000 . 5.800 4.756 4.756 4.756     . 0 0 "[ ]" 2 
       64 1 69 TYR H  1  88 ARG H  5.000 . 5.800 3.055 3.055 3.055     . 0 0 "[ ]" 2 
       65 1 69 TYR H  1  89 GLU HA 5.000 . 5.800 3.115 3.115 3.115     . 0 0 "[ ]" 2 
       66 1 68 GLU HA 1  89 GLU HA 3.600 . 4.400 2.266 2.266 2.266     . 0 0 "[ ]" 2 
       67 1 68 GLU HA 1  90 TYR H  3.600 . 4.400 3.997 3.997 3.997     . 0 0 "[ ]" 2 
       68 1 67 PHE H  1  89 GLU HA 3.600 . 4.400 4.467 4.467 4.467 0.067 1 0 "[ ]" 2 
       69 1 67 PHE H  1  90 TYR H  5.000 . 5.800 4.100 4.100 4.100     . 0 0 "[ ]" 2 
       70 1 67 PHE H  1  91 THR HA 5.000 . 5.800 3.029 3.029 3.029     . 0 0 "[ ]" 2 
       71 1 66 SER HA 1  91 THR HA 3.000 . 3.500 1.851 1.851 1.851 0.049 1 0 "[ ]" 2 
       72 1 66 SER HA 1  92 VAL H  5.000 . 5.800 3.667 3.667 3.667     . 0 0 "[ ]" 2 
       73 1 65 GLU H  1  92 VAL H  5.000 . 5.800 3.653 3.653 3.653     . 0 0 "[ ]" 2 
    stop_

save_


save_distance_constraint_statistics_3
    _Distance_constraint_stats_list.Sf_category                   distance_constraint_statistics
    _Distance_constraint_stats_list.Constraint_list_ID            3
    _Distance_constraint_stats_list.Constraint_count              15
    _Distance_constraint_stats_list.Viol_count                    7
    _Distance_constraint_stats_list.Viol_total                    1.570
    _Distance_constraint_stats_list.Viol_max                      0.526
    _Distance_constraint_stats_list.Viol_rms                      0.1793
    _Distance_constraint_stats_list.Viol_average_all_restraints   0.1046
    _Distance_constraint_stats_list.Viol_average_violations_only  0.2242
    _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   7 VAL 0.000 0.000 . 0 "[ ]" 
       1  11 PHE 0.000 0.000 . 0 "[ ]" 
       1  16 THR 0.000 0.000 . 0 "[ ]" 
       1  23 ILE 0.340 0.339 1 0 "[ ]" 
       1  24 TYR 0.000 0.000 . 0 "[ ]" 
       1  26 VAL 0.000 0.000 . 0 "[ ]" 
       1  28 SER 0.000 0.000 . 0 "[ ]" 
       1  29 ILE 0.000 0.000 . 0 "[ ]" 
       1  32 LEU 0.000 0.000 . 0 "[ ]" 
       1  35 TRP 0.405 0.405 1 0 "[ ]" 
       1  36 GLU 0.000 0.000 . 0 "[ ]" 
       1  39 ASP 0.000 0.000 . 0 "[ ]" 
       1  43 LEU 0.200 0.180 1 0 "[ ]" 
       1  45 ALA 0.526 0.526 1 1  [+]  
       1  47 LYS 0.200 0.180 1 0 "[ ]" 
       1  56 TYR 0.200 0.180 1 0 "[ ]" 
       1  72 ILE 0.000 0.000 . 0 "[ ]" 
       1  73 ARG 0.001 0.001 1 0 "[ ]" 
       1  74 ILE 0.001 0.001 1 0 "[ ]" 
       1  82 TRP 0.504 0.405 1 0 "[ ]" 
       1  84 SER 0.405 0.405 1 0 "[ ]" 
       1  90 TYR 0.000 0.000 . 0 "[ ]" 
       1 104 THR 0.000 0.000 . 0 "[ ]" 
       1 106 THR 0.339 0.339 1 0 "[ ]" 
       1 107 TRP 0.339 0.339 1 0 "[ ]" 
       2   1 GLC 0.099 0.099 1 0 "[ ]" 
       3   1 GLC 0.526 0.526 1 1  [+]  
    stop_

    loop_
       _Distance_constraint_stats.Restraint_ID
       _Distance_constraint_stats.Atom_1_entity_assembly_ID
       _Distance_constraint_stats.Atom_1_comp_index_ID
       _Distance_constraint_stats.Atom_1_comp_ID
       _Distance_constraint_stats.Atom_1_ID
       _Distance_constraint_stats.Atom_2_entity_assembly_ID
       _Distance_constraint_stats.Atom_2_comp_index_ID
       _Distance_constraint_stats.Atom_2_comp_ID
       _Distance_constraint_stats.Atom_2_ID
       _Distance_constraint_stats.Node_1_distance_val
       _Distance_constraint_stats.Node_1_distance_lower_bound_val
       _Distance_constraint_stats.Node_1_distance_upper_bound_val
       _Distance_constraint_stats.Distance_average
       _Distance_constraint_stats.Distance_minimum
       _Distance_constraint_stats.Distance_maximum
       _Distance_constraint_stats.Max_violation
       _Distance_constraint_stats.Max_violation_model_number
       _Distance_constraint_stats.Over_cutoff_violation_count
       _Distance_constraint_stats.Over_cutoff_viol_per_model
       _Distance_constraint_stats.Distance_constraint_stats_ID

        1 1 11 PHE QD  1  29 ILE MD  5.000 . 5.800 4.851 4.851 4.851     . 0 0 "[ ]" 3 
        2 1 11 PHE QE  1  29 ILE MD  5.000 . 5.800 3.455 3.455 3.455     . 0 0 "[ ]" 3 
        3 1 11 PHE HZ  1  29 ILE MD  5.000 . 5.800 3.384 3.384 3.384     . 0 0 "[ ]" 3 
        4 1 16 THR HA  1  23 ILE MD  5.000 . 5.800 3.392 3.392 3.392     . 0 0 "[ ]" 3 
        5 1 23 ILE MD  1  73 ARG HA  3.000 . 3.500 3.501 3.501 3.501 0.001 1 0 "[ ]" 3 
        6 1 24 TYR QD  1  72 ILE MD  2.600 . 3.000 2.385 2.385 2.385     . 0 0 "[ ]" 3 
        7 1 28 SER H   1  29 ILE MD  3.600 . 4.400 3.719 3.719 3.719     . 0 0 "[ ]" 3 
        8 1 43 LEU HA  1  56 TYR QD  3.000 . 3.500 3.520 3.520 3.520 0.020 1 0 "[ ]" 3 
        9 1 43 LEU HA  1  56 TYR QE  3.000 . 3.500 3.680 3.680 3.680 0.180 1 0 "[ ]" 3 
       10 1 26 VAL HA  1  36 GLU H   5.000 . 5.800 4.923 4.923 4.923     . 0 0 "[ ]" 3 
       11 1 35 TRP QB  1  82 TRP HD1 5.000 . 5.800 6.205 6.205 6.205 0.405 1 0 "[ ]" 3 
       12 1 23 ILE HA  1 107 TRP HD1 5.000 . 5.800 6.139 6.139 6.139 0.339 1 0 "[ ]" 3 
       13 1  7 VAL HA  1  90 TYR QE  5.000 . 5.800 5.798 5.798 5.798     . 0 0 "[ ]" 3 
       14 1 82 TRP HE1 2   1 GLC H3  3.600 . 4.400 4.499 4.499 4.499 0.099 1 0 "[ ]" 3 
       15 1 45 ALA MB  3   1 GLC H3  2.600 . 3.000 3.526 3.526 3.526 0.526 1 1  [+]  3 
    stop_

save_


save_distance_constraint_statistics_4
    _Distance_constraint_stats_list.Sf_category                   distance_constraint_statistics
    _Distance_constraint_stats_list.Constraint_list_ID            4
    _Distance_constraint_stats_list.Constraint_count              92
    _Distance_constraint_stats_list.Viol_count                    25
    _Distance_constraint_stats_list.Viol_total                    2.416
    _Distance_constraint_stats_list.Viol_max                      0.224
    _Distance_constraint_stats_list.Viol_rms                      0.0555
    _Distance_constraint_stats_list.Viol_average_all_restraints   0.0263
    _Distance_constraint_stats_list.Viol_average_violations_only  0.0966
    _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   5 THR 0.068 0.068 1 0 "[ ]" 
       1   7 VAL 0.000 0.000 . 0 "[ ]" 
       1   8 ALA 0.145 0.145 1 0 "[ ]" 
       1   9 VAL 0.082 0.082 1 0 "[ ]" 
       1  10 THR 0.000 0.000 . 0 "[ ]" 
       1  11 PHE 0.101 0.101 1 0 "[ ]" 
       1  12 ASP 0.085 0.085 1 0 "[ ]" 
       1  13 LEU 0.000 0.000 . 0 "[ ]" 
       1  14 THR 0.113 0.113 1 0 "[ ]" 
       1  15 ALA 0.000 0.000 . 0 "[ ]" 
       1  22 ASN 0.153 0.126 1 0 "[ ]" 
       1  23 ILE 0.049 0.049 1 0 "[ ]" 
       1  24 TYR 0.090 0.090 1 0 "[ ]" 
       1  25 LEU 0.081 0.081 1 0 "[ ]" 
       1  26 VAL 0.211 0.211 1 0 "[ ]" 
       1  28 SER 0.398 0.224 1 0 "[ ]" 
       1  29 ILE 0.149 0.149 1 0 "[ ]" 
       1  32 LEU 0.149 0.149 1 0 "[ ]" 
       1  33 GLY 0.037 0.037 1 0 "[ ]" 
       1  39 ASP 0.037 0.037 1 0 "[ ]" 
       1  41 ILE 0.081 0.081 1 0 "[ ]" 
       1  43 LEU 0.049 0.049 1 0 "[ ]" 
       1  44 SER 0.048 0.048 1 0 "[ ]" 
       1  52 ASP 0.075 0.075 1 0 "[ ]" 
       1  53 PRO 0.000 0.000 . 0 "[ ]" 
       1  55 TRP 0.075 0.075 1 0 "[ ]" 
       1  56 TYR 0.048 0.048 1 0 "[ ]" 
       1  57 VAL 0.101 0.101 1 0 "[ ]" 
       1  59 VAL 0.082 0.082 1 0 "[ ]" 
       1  61 LEU 0.000 0.000 . 0 "[ ]" 
       1  63 ALA 0.068 0.068 1 0 "[ ]" 
       1  65 GLU 0.069 0.052 1 0 "[ ]" 
       1  67 PHE 0.218 0.218 1 0 "[ ]" 
       1  68 GLU 0.398 0.224 1 0 "[ ]" 
       1  69 TYR 0.025 0.025 1 0 "[ ]" 
       1  70 LYS 0.211 0.211 1 0 "[ ]" 
       1  71 PHE 0.218 0.193 1 0 "[ ]" 
       1  72 ILE 0.090 0.090 1 0 "[ ]" 
       1  73 ARG 0.000 0.000 . 0 "[ ]" 
       1  74 ILE 0.153 0.126 1 0 "[ ]" 
       1  75 GLU 0.000 0.000 . 0 "[ ]" 
       1  79 SER 0.000 0.000 . 0 "[ ]" 
       1  81 GLU 0.000 0.000 . 0 "[ ]" 
       1  83 GLU 0.218 0.193 1 0 "[ ]" 
       1  88 ARG 0.025 0.025 1 0 "[ ]" 
       1  90 TYR 0.218 0.218 1 0 "[ ]" 
       1  92 VAL 0.069 0.052 1 0 "[ ]" 
       1  99 SER 0.000 0.000 . 0 "[ ]" 
       1 101 ALA 0.145 0.145 1 0 "[ ]" 
       1 103 VAL 0.085 0.085 1 0 "[ ]" 
       1 105 ASP 0.113 0.113 1 0 "[ ]" 
       1 107 TRP 0.000 0.000 . 0 "[ ]" 
    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  5 THR O 1  63 ALA N 3.300 2.500 3.500 3.272 3.272 3.272     . 0 0 "[ ]" 4 
        2 1  5 THR O 1  63 ALA H 2.300     . 2.500 2.568 2.568 2.568 0.068 1 0 "[ ]" 4 
        3 1  7 VAL N 1  61 LEU O 3.300 2.500 3.500 2.925 2.925 2.925     . 0 0 "[ ]" 4 
        4 1  7 VAL H 1  61 LEU O 2.300     . 2.500 2.186 2.186 2.186     . 0 0 "[ ]" 4 
        5 1  7 VAL O 1  61 LEU N 3.300 2.500 3.500 2.755 2.755 2.755     . 0 0 "[ ]" 4 
        6 1  7 VAL O 1  61 LEU H 2.300     . 2.500 2.108 2.108 2.108     . 0 0 "[ ]" 4 
        7 1  9 VAL N 1  59 VAL O 3.300 2.500 3.500 2.916 2.916 2.916     . 0 0 "[ ]" 4 
        8 1  9 VAL H 1  59 VAL O 2.300     . 2.500 2.169 2.169 2.169     . 0 0 "[ ]" 4 
        9 1  9 VAL O 1  59 VAL N 3.300 2.500 3.500 3.376 3.376 3.376     . 0 0 "[ ]" 4 
       10 1  9 VAL O 1  59 VAL H 2.300     . 2.500 2.582 2.582 2.582 0.082 1 0 "[ ]" 4 
       11 1 11 PHE N 1  57 VAL O 3.300 2.500 3.500 2.965 2.965 2.965     . 0 0 "[ ]" 4 
       12 1 11 PHE H 1  57 VAL O 2.300     . 2.500 2.148 2.148 2.148     . 0 0 "[ ]" 4 
       13 1 11 PHE O 1  57 VAL N 3.300 2.500 3.500 2.845 2.845 2.845     . 0 0 "[ ]" 4 
       14 1 11 PHE O 1  57 VAL H 2.300     . 2.500 2.601 2.601 2.601 0.101 1 0 "[ ]" 4 
       15 1 13 LEU N 1  55 TRP O 3.300 2.500 3.500 3.111 3.111 3.111     . 0 0 "[ ]" 4 
       16 1 13 LEU H 1  55 TRP O 2.300     . 2.500 2.180 2.180 2.180     . 0 0 "[ ]" 4 
       17 1 52 ASP O 1  55 TRP N 3.300 2.500 3.500 3.375 3.375 3.375     . 0 0 "[ ]" 4 
       18 1 52 ASP O 1  55 TRP H 2.300     . 2.500 2.575 2.575 2.575 0.075 1 0 "[ ]" 4 
       19 1 15 ALA N 1  53 PRO O 3.300 2.500 3.500 2.975 2.975 2.975     . 0 0 "[ ]" 4 
       20 1 15 ALA H 1  53 PRO O 2.300     . 2.500 2.270 2.270 2.270     . 0 0 "[ ]" 4 
       21 1  8 ALA N 1  99 SER O 3.300 2.500 3.500 2.927 2.927 2.927     . 0 0 "[ ]" 4 
       22 1  8 ALA H 1  99 SER O 2.300     . 2.500 2.207 2.207 2.207     . 0 0 "[ ]" 4 
       23 1  8 ALA O 1 101 ALA N 3.300 2.500 3.500 3.177 3.177 3.177     . 0 0 "[ ]" 4 
       24 1  8 ALA O 1 101 ALA H 2.300     . 2.500 2.645 2.645 2.645 0.145 1 0 "[ ]" 4 
       25 1 10 THR N 1 101 ALA O 3.300 2.500 3.500 2.916 2.916 2.916     . 0 0 "[ ]" 4 
       26 1 10 THR H 1 101 ALA O 2.300     . 2.500 1.955 1.955 1.955     . 0 0 "[ ]" 4 
       27 1 10 THR O 1 103 VAL N 3.300 2.500 3.500 2.780 2.780 2.780     . 0 0 "[ ]" 4 
       28 1 10 THR O 1 103 VAL H 2.300     . 2.500 2.069 2.069 2.069     . 0 0 "[ ]" 4 
       29 1 12 ASP N 1 103 VAL O 3.300 2.500 3.500 3.404 3.404 3.404     . 0 0 "[ ]" 4 
       30 1 12 ASP H 1 103 VAL O 2.300     . 2.500 2.585 2.585 2.585 0.085 1 0 "[ ]" 4 
       31 1 12 ASP O 1 105 ASP N 3.300 2.500 3.500 3.123 3.123 3.123     . 0 0 "[ ]" 4 
       32 1 12 ASP O 1 105 ASP H 2.300     . 2.500 2.154 2.154 2.154     . 0 0 "[ ]" 4 
       33 1 14 THR N 1 105 ASP O 3.300 2.500 3.500 3.405 3.405 3.405     . 0 0 "[ ]" 4 
       34 1 14 THR H 1 105 ASP O 2.300     . 2.500 2.613 2.613 2.613 0.113 1 0 "[ ]" 4 
       35 1 14 THR O 1 107 TRP N 3.300 2.500 3.500 2.769 2.769 2.769     . 0 0 "[ ]" 4 
       36 1 14 THR O 1 107 TRP H 2.300     . 2.500 1.894 1.894 1.894     . 0 0 "[ ]" 4 
       37 1 23 ILE O 1  43 LEU N 3.300 2.500 3.500 2.785 2.785 2.785     . 0 0 "[ ]" 4 
       38 1 23 ILE O 1  43 LEU H 2.300     . 2.500 1.833 1.833 1.833     . 0 0 "[ ]" 4 
       39 1 25 LEU N 1  41 ILE O 3.300 2.500 3.500 2.608 2.608 2.608     . 0 0 "[ ]" 4 
       40 1 25 LEU H 1  41 ILE O 2.300     . 2.500 2.135 2.135 2.135     . 0 0 "[ ]" 4 
       41 1 25 LEU O 1  41 ILE N 3.300 2.500 3.500 2.831 2.831 2.831     . 0 0 "[ ]" 4 
       42 1 25 LEU O 1  41 ILE H 2.300     . 2.500 2.581 2.581 2.581 0.081 1 0 "[ ]" 4 
       43 1 22 ASN N 1  74 ILE O 3.300 2.500 3.500 3.157 3.157 3.157     . 0 0 "[ ]" 4 
       44 1 22 ASN H 1  74 ILE O 2.300     . 2.500 2.526 2.526 2.526 0.026 1 0 "[ ]" 4 
       45 1 22 ASN O 1  74 ILE N 3.300 2.500 3.500 2.374 2.374 2.374 0.126 1 0 "[ ]" 4 
       46 1 22 ASN O 1  74 ILE H 2.300     . 2.500 1.880 1.880 1.880     . 0 0 "[ ]" 4 
       47 1 24 TYR N 1  72 ILE O 3.300 2.500 3.500 2.410 2.410 2.410 0.090 1 0 "[ ]" 4 
       48 1 24 TYR H 1  72 ILE O 2.300     . 2.500 2.477 2.477 2.477     . 0 0 "[ ]" 4 
       49 1 24 TYR O 1  72 ILE N 3.300 2.500 3.500 2.776 2.776 2.776     . 0 0 "[ ]" 4 
       50 1 24 TYR O 1  72 ILE H 2.300     . 2.500 1.873 1.873 1.873     . 0 0 "[ ]" 4 
       51 1 26 VAL N 1  70 LYS O 3.300 2.500 3.500 2.924 2.924 2.924     . 0 0 "[ ]" 4 
       52 1 26 VAL H 1  70 LYS O 2.300     . 2.500 2.711 2.711 2.711 0.211 1 0 "[ ]" 4 
       53 1 26 VAL O 1  70 LYS N 3.300 2.500 3.500 2.842 2.842 2.842     . 0 0 "[ ]" 4 
       54 1 26 VAL O 1  70 LYS H 2.300     . 2.500 2.355 2.355 2.355     . 0 0 "[ ]" 4 
       55 1 28 SER N 1  68 GLU O 3.300 2.500 3.500 2.682 2.682 2.682     . 0 0 "[ ]" 4 
       56 1 28 SER H 1  68 GLU O 2.300     . 2.500 2.025 2.025 2.025     . 0 0 "[ ]" 4 
       57 1 28 SER O 1  68 GLU N 3.300 2.500 3.500 3.674 3.674 3.674 0.174 1 0 "[ ]" 4 
       58 1 28 SER O 1  68 GLU H 2.300     . 2.500 2.724 2.724 2.724 0.224 1 0 "[ ]" 4 
       59 1 44 SER N 1  56 TYR O 3.300 2.500 3.500 3.178 3.178 3.178     . 0 0 "[ ]" 4 
       60 1 44 SER H 1  56 TYR O 2.300     . 2.500 2.548 2.548 2.548 0.048 1 0 "[ ]" 4 
       61 1 44 SER O 1  56 TYR N 3.300 2.500 3.500 3.097 3.097 3.097     . 0 0 "[ ]" 4 
       62 1 44 SER O 1  56 TYR H 2.300     . 2.500 2.165 2.165 2.165     . 0 0 "[ ]" 4 
       63 1 71 PHE N 1  83 GLU O 3.300 2.500 3.500 3.498 3.498 3.498     . 0 0 "[ ]" 4 
       64 1 71 PHE H 1  83 GLU O 2.300     . 2.500 2.693 2.693 2.693 0.193 1 0 "[ ]" 4 
       65 1 71 PHE O 1  83 GLU N 3.300 2.500 3.500 2.474 2.474 2.474 0.026 1 0 "[ ]" 4 
       66 1 71 PHE O 1  83 GLU H 2.300     . 2.500 2.174 2.174 2.174     . 0 0 "[ ]" 4 
       67 1 73 ARG N 1  81 GLU O 3.300 2.500 3.500 2.972 2.972 2.972     . 0 0 "[ ]" 4 
       68 1 73 ARG H 1  81 GLU O 2.300     . 2.500 2.079 2.079 2.079     . 0 0 "[ ]" 4 
       69 1 73 ARG O 1  81 GLU N 3.300 2.500 3.500 2.754 2.754 2.754     . 0 0 "[ ]" 4 
       70 1 73 ARG O 1  81 GLU H 2.300     . 2.500 2.449 2.449 2.449     . 0 0 "[ ]" 4 
       71 1 65 GLU N 1  92 VAL O 3.300 2.500 3.500 2.494 2.494 2.494 0.006 1 0 "[ ]" 4 
       72 1 65 GLU H 1  92 VAL O 2.300     . 2.500 2.552 2.552 2.552 0.052 1 0 "[ ]" 4 
       73 1 65 GLU O 1  92 VAL N 3.300 2.500 3.500 2.704 2.704 2.704     . 0 0 "[ ]" 4 
       74 1 65 GLU O 1  92 VAL H 2.300     . 2.500 2.511 2.511 2.511 0.011 1 0 "[ ]" 4 
       75 1 67 PHE N 1  90 TYR O 3.300 2.500 3.500 3.310 3.310 3.310     . 0 0 "[ ]" 4 
       76 1 67 PHE H 1  90 TYR O 2.300     . 2.500 2.402 2.402 2.402     . 0 0 "[ ]" 4 
       77 1 67 PHE O 1  90 TYR N 3.300 2.500 3.500 3.091 3.091 3.091     . 0 0 "[ ]" 4 
       78 1 67 PHE O 1  90 TYR H 2.300     . 2.500 2.718 2.718 2.718 0.218 1 0 "[ ]" 4 
       79 1 69 TYR N 1  88 ARG O 3.300 2.500 3.500 2.975 2.975 2.975     . 0 0 "[ ]" 4 
       80 1 69 TYR H 1  88 ARG O 2.300     . 2.500 2.206 2.206 2.206     . 0 0 "[ ]" 4 
       81 1 69 TYR O 1  88 ARG N 3.300 2.500 3.500 3.310 3.310 3.310     . 0 0 "[ ]" 4 
       82 1 69 TYR O 1  88 ARG H 2.300     . 2.500 2.525 2.525 2.525 0.025 1 0 "[ ]" 4 
       83 1 23 ILE N 1  43 LEU O 3.300 2.500 3.500 3.463 3.463 3.463     . 0 0 "[ ]" 4 
       84 1 23 ILE H 1  43 LEU O 2.300     . 2.500 2.549 2.549 2.549 0.049 1 0 "[ ]" 4 
       85 1 29 ILE N 1  32 LEU O 3.300 2.500 3.500 2.594 2.594 2.594     . 0 0 "[ ]" 4 
       86 1 29 ILE H 1  32 LEU O 2.300     . 2.500 1.651 1.651 1.651 0.149 1 0 "[ ]" 4 
       87 1 29 ILE O 1  32 LEU N 3.300 2.500 3.500 2.683 2.683 2.683     . 0 0 "[ ]" 4 
       88 1 29 ILE O 1  32 LEU H 2.300     . 2.500 2.072 2.072 2.072     . 0 0 "[ ]" 4 
       89 1 33 GLY N 1  39 ASP O 3.300 2.500 3.500 3.199 3.199 3.199     . 0 0 "[ ]" 4 
       90 1 33 GLY H 1  39 ASP O 2.300     . 2.500 2.537 2.537 2.537 0.037 1 0 "[ ]" 4 
       91 1 75 GLU N 1  79 SER O 3.300 2.500 3.500 2.553 2.553 2.553     . 0 0 "[ ]" 4 
       92 1 75 GLU H 1  79 SER O 2.300     . 2.500 1.805 1.805 1.805     . 0 0 "[ ]" 4 
    stop_

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