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
469123 1acz cing 4-filtered-FRED Wattos check violation distance


data_1acz


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                    915
    _Distance_constraint_stats_list.Viol_total                    914.403
    _Distance_constraint_stats_list.Viol_max                      1.067
    _Distance_constraint_stats_list.Viol_rms                      0.1310
    _Distance_constraint_stats_list.Viol_average_all_restraints   0.0543
    _Distance_constraint_stats_list.Viol_average_violations_only  0.1999
    _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  0.011 0.009 4 0 "[    .]" 
       1   2 THR  0.001 0.001 5 0 "[    .]" 
       1   3 THR  0.009 0.009 4 0 "[    .]" 
       1   5 THR  0.000 0.000 . 0 "[    .]" 
       1   6 ALA  0.009 0.009 5 0 "[    .]" 
       1   7 VAL  4.950 0.395 1 0 "[    .]" 
       1   8 ALA  0.554 0.095 4 0 "[    .]" 
       1   9 VAL  7.215 0.484 1 0 "[    .]" 
       1  10 THR  0.339 0.113 2 0 "[    .]" 
       1  11 PHE  6.061 0.372 4 0 "[    .]" 
       1  12 ASP  1.447 0.200 5 0 "[    .]" 
       1  13 LEU  7.400 0.502 2 1 "[ +  .]" 
       1  14 THR  2.538 0.494 3 0 "[    .]" 
       1  15 ALA  4.943 0.911 2 1 "[ +  .]" 
       1  16 THR  6.948 1.049 3 5  [**+-*]  
       1  17 THR  3.401 0.599 5 2 "[ -  +]" 
       1  18 THR  3.459 0.865 3 1 "[  + .]" 
       1  19 TYR  3.754 0.740 5 2 "[-   +]" 
       1  20 GLY  0.073 0.073 3 0 "[    .]" 
       1  21 GLU  0.274 0.128 5 0 "[    .]" 
       1  22 ASN  6.261 0.464 2 0 "[    .]" 
       1  23 ILE  8.925 0.592 3 3 "[* + -]" 
       1  24 TYR 16.802 0.616 4 3 "[-  +*]" 
       1  25 LEU  4.511 0.616 4 2 "[-  +.]" 
       1  26 VAL  4.895 0.486 2 0 "[    .]" 
       1  27 GLY  1.735 0.420 5 0 "[    .]" 
       1  28 SER  4.067 0.750 4 4 "[* -+*]" 
       1  29 ILE 11.846 0.776 3 5  [**+**]  
       1  30 SER  1.435 0.441 3 0 "[    .]" 
       1  31 GLN  1.795 0.664 5 1 "[    +]" 
       1  32 LEU  5.935 0.707 4 3 "[ *-+.]" 
       1  33 GLY  7.604 0.727 2 4 "[-+ **]" 
       1  34 ASP  2.985 0.613 1 2 "[+   -]" 
       1  35 TRP 10.365 0.750 4 4 "[* *+-]" 
       1  36 GLU  2.342 0.148 4 0 "[    .]" 
       1  37 THR  6.047 0.727 2 3 "[-+ *.]" 
       1  38 SER  0.904 0.148 4 0 "[    .]" 
       1  39 ASP  0.376 0.060 4 0 "[    .]" 
       1  40 GLY  1.316 0.290 4 0 "[    .]" 
       1  41 ILE  5.055 0.585 5 1 "[    +]" 
       1  42 ALA  2.964 0.545 5 1 "[    +]" 
       1  43 LEU  1.946 0.446 1 0 "[    .]" 
       1  44 SER  4.577 0.765 5 2 "[   -+]" 
       1  45 ALA  1.917 0.498 5 0 "[    .]" 
       1  46 ASP  1.478 0.676 4 1 "[   +.]" 
       1  47 LYS  1.818 0.300 5 0 "[    .]" 
       1  48 TYR 11.504 1.067 3 5  [*-+**]  
       1  49 THR  2.797 0.449 5 0 "[    .]" 
       1  50 SER  2.825 0.449 5 0 "[    .]" 
       1  51 SER  3.575 0.865 3 1 "[  + .]" 
       1  52 ASP  3.837 0.765 5 1 "[    +]" 
       1  53 PRO  4.423 0.740 5 2 "[-   +]" 
       1  54 LEU  5.470 0.599 5 3 "[*-  +]" 
       1  55 TRP 17.810 1.067 3 5  [**+*-]  
       1  56 TYR  8.584 0.615 1 3 "[+ - *]" 
       1  57 VAL  0.786 0.194 2 0 "[    .]" 
       1  58 THR  1.492 0.273 2 0 "[    .]" 
       1  59 VAL  0.396 0.083 4 0 "[    .]" 
       1  60 THR  0.226 0.075 2 0 "[    .]" 
       1  61 LEU  6.316 0.776 3 4  [**+-.]  
       1  62 PRO  0.193 0.168 4 0 "[    .]" 
       1  63 ALA  0.000 0.000 . 0 "[    .]" 
       1  64 GLY  0.000 0.000 . 0 "[    .]" 
       1  65 GLU  0.279 0.147 4 0 "[    .]" 
       1  66 SER  2.419 0.433 3 0 "[    .]" 
       1  67 PHE  0.909 0.560 2 1 "[ +  .]" 
       1  68 GLU  2.030 0.432 1 0 "[    .]" 
       1  69 TYR  2.626 0.433 3 0 "[    .]" 
       1  70 LYS  0.000 0.000 . 0 "[    .]" 
       1  71 PHE  3.626 0.519 3 1 "[  + .]" 
       1  72 ILE  8.287 0.599 4 3 "[  *+-]" 
       1  73 ARG  0.270 0.228 4 0 "[    .]" 
       1  74 ILE  8.325 0.528 5 2 "[   -+]" 
       1  75 GLU  0.248 0.128 5 0 "[    .]" 
       1  76 SER  0.554 0.171 2 0 "[    .]" 
       1  77 ASP  2.182 0.424 2 0 "[    .]" 
       1  78 ASP  0.957 0.325 5 0 "[    .]" 
       1  79 SER  2.236 0.528 5 2 "[   -+]" 
       1  80 VAL  5.492 0.575 2 2 "[ + -.]" 
       1  81 GLU  2.804 0.428 3 0 "[    .]" 
       1  82 TRP 11.501 0.599 4 3 "[ * +-]" 
       1  83 GLU  1.774 0.285 2 0 "[    .]" 
       1  84 SER  0.000 0.000 . 0 "[    .]" 
       1  85 ASP  0.000 0.000 . 0 "[    .]" 
       1  86 PRO  0.965 0.255 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  9.869 0.744 5 4 "[ *-*+]" 
       1  91 THR  0.906 0.400 5 0 "[    .]" 
       1  92 VAL  7.584 0.629 5 2 "[ -  +]" 
       1  93 PRO  0.050 0.018 3 0 "[    .]" 
       1  94 GLN  0.050 0.018 3 0 "[    .]" 
       1  98 THR  0.000 0.000 . 0 "[    .]" 
       1  99 SER  0.000 0.000 . 0 "[    .]" 
       1 100 THR  1.531 0.260 5 0 "[    .]" 
       1 101 ALA  1.358 0.395 1 0 "[    .]" 
       1 102 THR  1.851 0.383 2 0 "[    .]" 
       1 103 VAL 10.703 0.484 1 0 "[    .]" 
       1 104 THR  2.106 0.430 4 0 "[    .]" 
       1 105 ASP  2.295 0.430 4 0 "[    .]" 
       1 106 THR  1.084 0.183 2 0 "[    .]" 
       1 107 TRP  9.500 0.911 2 1 "[ +  .]" 
       1 108 ARG  1.603 0.255 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 3.308 3.008 3.584     . 0 0 "[    .]" 1 
         2 1   5 THR MG  1   6 ALA H   5.000 . 5.800 4.051 3.931 4.162     . 0 0 "[    .]" 1 
         3 1   6 ALA HA  1   7 VAL H   3.600 . 4.400 2.298 2.208 2.580     . 0 0 "[    .]" 1 
         4 1   6 ALA MB  1   7 VAL H   3.600 . 4.400 2.990 2.386 3.277     . 0 0 "[    .]" 1 
         5 1   7 VAL HA  1   8 ALA H   3.000 . 3.500 2.246 2.157 2.297     . 0 0 "[    .]" 1 
         6 1   7 VAL MG1 1   8 ALA H   5.000 . 5.800 3.135 2.851 3.277     . 0 0 "[    .]" 1 
         7 1   8 ALA HA  1   9 VAL H   2.600 . 3.000 2.239 2.224 2.255     . 0 0 "[    .]" 1 
         8 1   8 ALA MB  1   9 VAL H   3.600 . 4.400 3.398 3.301 3.490     . 0 0 "[    .]" 1 
         9 1   9 VAL HA  1  10 THR H   3.000 . 3.500 2.260 2.240 2.296     . 0 0 "[    .]" 1 
        10 1   9 VAL MG1 1  10 THR H   3.600 . 4.400 2.618 2.427 2.733     . 0 0 "[    .]" 1 
        11 1   9 VAL MG2 1  10 THR H   3.600 . 4.400 4.368 4.300 4.416 0.016 1 0 "[    .]" 1 
        12 1  10 THR HA  1  11 PHE H   5.000 . 5.800 2.197 2.165 2.261     . 0 0 "[    .]" 1 
        13 1  10 THR MG  1  11 PHE H   5.000 . 5.800 3.694 2.439 4.171     . 0 0 "[    .]" 1 
        14 1  11 PHE HA  1  12 ASP H   5.000 . 5.800 2.312 2.287 2.355     . 0 0 "[    .]" 1 
        15 1  11 PHE QB  1  12 ASP H   5.000 . 5.800 2.624 2.513 2.776     . 0 0 "[    .]" 1 
        16 1  12 ASP HA  1  13 LEU H   3.600 . 4.400 2.373 2.313 2.419     . 0 0 "[    .]" 1 
        17 1  12 ASP HB3 1  13 LEU H   5.000 . 5.800 2.860 2.780 2.951     . 0 0 "[    .]" 1 
        18 1  12 ASP HB2 1  13 LEU H   5.000 . 5.800 4.116 4.070 4.167     . 0 0 "[    .]" 1 
        19 1  13 LEU HA  1  14 THR H   3.600 . 4.400 2.241 2.163 2.299     . 0 0 "[    .]" 1 
        20 1  13 LEU QD  1  14 THR H   3.600 . 4.400 2.487 2.343 2.670     . 0 0 "[    .]" 1 
        21 1  14 THR HA  1  15 ALA H   5.000 . 5.800 2.199 2.162 2.243     . 0 0 "[    .]" 1 
        22 1  14 THR MG  1  15 ALA H   3.600 . 4.400 2.818 2.567 3.140     . 0 0 "[    .]" 1 
        23 1  15 ALA HA  1  16 THR H   2.400 . 2.700 3.046 2.937 3.093 0.393 1 0 "[    .]" 1 
        24 1  15 ALA MB  1  16 THR H   5.000 . 5.800 2.466 1.734 3.589 0.166 5 0 "[    .]" 1 
        25 1  16 THR HA  1  17 THR H   5.000 . 5.800 2.299 2.192 2.442     . 0 0 "[    .]" 1 
        26 1  16 THR HB  1  17 THR H   5.000 . 5.800 4.094 3.944 4.220     . 0 0 "[    .]" 1 
        27 1  16 THR MG  1  17 THR H   5.000 . 5.800 3.663 2.980 4.331     . 0 0 "[    .]" 1 
        28 1  17 THR HA  1  18 THR H   3.600 . 4.400 2.826 2.594 2.968     . 0 0 "[    .]" 1 
        29 1  17 THR HB  1  18 THR H   5.000 . 5.800 3.531 3.372 3.724     . 0 0 "[    .]" 1 
        30 1  17 THR MG  1  18 THR H   5.000 . 5.800 2.071 1.811 2.787 0.089 5 0 "[    .]" 1 
        31 1  18 THR HA  1  19 TYR H   2.600 . 3.000 2.632 1.987 3.258 0.258 4 0 "[    .]" 1 
        32 1  18 THR HB  1  19 TYR H   3.600 . 4.400 4.400 4.062 4.630 0.230 5 0 "[    .]" 1 
        33 1  18 THR MG  1  19 TYR H   5.000 . 5.800 3.663 2.801 4.235     . 0 0 "[    .]" 1 
        34 1  19 TYR HA  1  20 GLY H   3.600 . 4.400 2.908 2.241 3.530     . 0 0 "[    .]" 1 
        35 1  21 GLU HA  1  22 ASN H   3.000 . 3.500 2.627 2.255 2.932     . 0 0 "[    .]" 1 
        36 1  21 GLU HB3 1  22 ASN H   5.000 . 5.800 3.614 3.412 3.875     . 0 0 "[    .]" 1 
        37 1  22 ASN HA  1  23 ILE H   3.000 . 3.500 2.266 2.162 2.447     . 0 0 "[    .]" 1 
        38 1  22 ASN QB  1  23 ILE H   5.000 . 5.800 3.584 3.487 3.723     . 0 0 "[    .]" 1 
        39 1  23 ILE HA  1  24 TYR H   5.000 . 5.800 2.136 1.921 2.257     . 0 0 "[    .]" 1 
        40 1  23 ILE HB  1  24 TYR H   5.000 . 5.800 4.432 3.947 4.585     . 0 0 "[    .]" 1 
        41 1  23 ILE QG  1  24 TYR H   5.000 . 5.800 3.528 3.068 4.656     . 0 0 "[    .]" 1 
        42 1  23 ILE MG  1  24 TYR H   5.000 . 5.800 3.564 3.208 3.872     . 0 0 "[    .]" 1 
        43 1  23 ILE MD  1  24 TYR H   5.000 . 5.800 4.769 4.475 4.929     . 0 0 "[    .]" 1 
        44 1  24 TYR HA  1  25 LEU H   3.000 . 3.500 2.559 2.375 2.871     . 0 0 "[    .]" 1 
        45 1  24 TYR QB  1  25 LEU H   5.000 . 5.800 1.955 1.795 2.348 0.105 5 0 "[    .]" 1 
        46 1  25 LEU HA  1  26 VAL H   5.000 . 5.800 2.295 1.995 2.405     . 0 0 "[    .]" 1 
        47 1  25 LEU QD  1  26 VAL H   3.600 . 4.400 3.383 2.843 4.137     . 0 0 "[    .]" 1 
        48 1  26 VAL HA  1  27 GLY H   3.000 . 3.500 2.167 2.061 2.251     . 0 0 "[    .]" 1 
        49 1  26 VAL HB  1  27 GLY H   3.600 . 4.400 4.569 4.402 4.620 0.220 3 0 "[    .]" 1 
        50 1  26 VAL QG  1  27 GLY H   5.000 . 5.800 3.165 2.809 3.300     . 0 0 "[    .]" 1 
        51 1  27 GLY QA  1  28 SER H   3.600 . 4.400 2.323 2.226 2.364     . 0 0 "[    .]" 1 
        52 1  28 SER HA  1  29 ILE H   5.000 . 5.800 2.468 2.244 2.879     . 0 0 "[    .]" 1 
        53 1  29 ILE HA  1  30 SER H   3.000 . 3.500 2.276 2.161 2.484     . 0 0 "[    .]" 1 
        54 1  29 ILE HB  1  30 SER H   3.600 . 4.400 3.685 3.357 4.103     . 0 0 "[    .]" 1 
        55 1  29 ILE MG  1  30 SER H   5.000 . 5.800 2.084 1.800 2.393 0.100 4 0 "[    .]" 1 
        56 1  30 SER HA  1  31 GLN H   5.000 . 5.800 3.525 3.474 3.575     . 0 0 "[    .]" 1 
        57 1  30 SER QB  1  31 GLN H   5.000 . 5.800 2.673 2.203 3.002     . 0 0 "[    .]" 1 
        58 1  31 GLN HA  1  32 LEU H   5.000 . 5.800 3.419 3.388 3.496     . 0 0 "[    .]" 1 
        59 1  32 LEU HA  1  33 GLY H   5.000 . 5.800 2.513 2.174 2.905     . 0 0 "[    .]" 1 
        60 1  32 LEU QB  1  33 GLY H   5.000 . 5.800 3.882 3.724 3.984     . 0 0 "[    .]" 1 
        61 1  32 LEU HG  1  33 GLY H   5.000 . 5.800 4.654 3.897 5.845 0.045 1 0 "[    .]" 1 
        62 1  32 LEU QD  1  33 GLY H   5.000 . 5.800 3.986 3.122 4.346     . 0 0 "[    .]" 1 
        63 1  34 ASP HA  1  35 TRP H   5.000 . 5.800 3.360 3.279 3.399     . 0 0 "[    .]" 1 
        64 1  34 ASP QB  1  35 TRP H   5.000 . 5.800 2.791 2.541 3.325     . 0 0 "[    .]" 1 
        65 1  35 TRP HA  1  36 GLU H   5.000 . 5.800 2.735 2.619 2.963     . 0 0 "[    .]" 1 
        66 1  36 GLU HA  1  37 THR H   5.000 . 5.800 2.280 2.264 2.302     . 0 0 "[    .]" 1 
        67 1  36 GLU HB3 1  37 THR H   5.000 . 5.800 4.389 4.370 4.420     . 0 0 "[    .]" 1 
        68 1  36 GLU QG  1  37 THR H   5.000 . 5.800 3.466 3.252 3.564     . 0 0 "[    .]" 1 
        69 1  37 THR HA  1  38 SER H   5.000 . 5.800 3.458 3.444 3.474     . 0 0 "[    .]" 1 
        70 1  37 THR MG  1  38 SER H   5.000 . 5.800 4.015 3.859 4.186     . 0 0 "[    .]" 1 
        71 1  38 SER HA  1  39 ASP H   5.000 . 5.800 3.461 3.446 3.478     . 0 0 "[    .]" 1 
        72 1  39 ASP HA  1  40 GLY H   5.000 . 5.800 2.888 2.804 2.970     . 0 0 "[    .]" 1 
        73 1  39 ASP QB  1  40 GLY H   5.000 . 5.800 3.879 3.844 3.925     . 0 0 "[    .]" 1 
        74 1  40 GLY QA  1  41 ILE H   5.000 . 5.800 2.150 2.106 2.176     . 0 0 "[    .]" 1 
        75 1  41 ILE HA  1  42 ALA H   5.000 . 5.800 2.178 2.127 2.225     . 0 0 "[    .]" 1 
        76 1  42 ALA HA  1  43 LEU H   2.600 . 3.000 2.281 2.205 2.390     . 0 0 "[    .]" 1 
        77 1  42 ALA MB  1  43 LEU H   5.000 . 5.800 2.743 2.566 3.042     . 0 0 "[    .]" 1 
        78 1  43 LEU HA  1  44 SER H   5.000 . 5.800 2.307 2.272 2.397     . 0 0 "[    .]" 1 
        79 1  44 SER HA  1  45 ALA H   5.000 . 5.800 3.072 2.733 3.568     . 0 0 "[    .]" 1 
        80 1  45 ALA MB  1  46 ASP H   5.000 . 5.800 3.314 2.945 3.679     . 0 0 "[    .]" 1 
        81 1  46 ASP HA  1  47 LYS H   5.000 . 5.800 2.919 2.230 3.482     . 0 0 "[    .]" 1 
        82 1  46 ASP QB  1  47 LYS H   5.000 . 5.800 3.729 3.462 4.038     . 0 0 "[    .]" 1 
        83 1  47 LYS HA  1  48 TYR H   5.000 . 5.800 3.293 2.400 3.633     . 0 0 "[    .]" 1 
        84 1  47 LYS QB  1  48 TYR H   5.000 . 5.800 2.731 1.821 3.852 0.079 4 0 "[    .]" 1 
        85 1  47 LYS QG  1  48 TYR H   5.000 . 5.800 3.803 2.670 4.699     . 0 0 "[    .]" 1 
        86 1  47 LYS QD  1  48 TYR H   5.000 . 5.800 4.370 3.091 5.739     . 0 0 "[    .]" 1 
        87 1  48 TYR HA  1  49 THR H   5.000 . 5.800 3.047 2.380 3.566     . 0 0 "[    .]" 1 
        88 1  49 THR HA  1  50 SER H   2.600 . 3.000 3.243 2.915 3.449 0.449 5 0 "[    .]" 1 
        89 1  49 THR HB  1  50 SER H   5.000 . 5.800 2.175 1.850 3.397 0.050 5 0 "[    .]" 1 
        90 1  49 THR MG  1  50 SER H   2.600 . 3.000 2.322 1.937 3.349 0.349 2 0 "[    .]" 1 
        91 1  50 SER HA  1  51 SER H   5.000 . 5.800 3.525 3.444 3.782     . 0 0 "[    .]" 1 
        92 1  50 SER QB  1  51 SER H   5.000 . 5.800 2.440 1.838 3.274 0.062 3 0 "[    .]" 1 
        93 1  51 SER HA  1  52 ASP H   5.000 . 5.800 3.403 2.847 3.695     . 0 0 "[    .]" 1 
        94 1  51 SER QB  1  52 ASP H   5.000 . 5.800 2.787 1.800 3.845 0.100 5 0 "[    .]" 1 
        95 1  53 PRO QB  1  54 LEU H   5.000 . 5.800 3.304 2.749 3.757     . 0 0 "[    .]" 1 
        96 1  54 LEU HA  1  55 TRP H   5.000 . 5.800 3.268 3.115 3.423     . 0 0 "[    .]" 1 
        97 1  54 LEU HG  1  55 TRP H   5.000 . 5.800 4.569 3.748 5.186     . 0 0 "[    .]" 1 
        98 1  54 LEU QD  1  55 TRP H   3.600 . 4.400 2.276 1.795 3.509 0.105 5 0 "[    .]" 1 
        99 1  55 TRP HA  1  56 TYR H   3.600 . 4.400 2.195 1.981 2.356     . 0 0 "[    .]" 1 
       100 1  55 TRP QB  1  56 TYR H   5.000 . 5.800 3.412 2.900 3.816     . 0 0 "[    .]" 1 
       101 1  56 TYR HA  1  57 VAL H   3.000 . 3.500 2.804 2.597 2.992     . 0 0 "[    .]" 1 
       102 1  56 TYR HB3 1  57 VAL H   5.000 . 5.800 3.695 3.534 3.842     . 0 0 "[    .]" 1 
       103 1  56 TYR HB2 1  57 VAL H   5.000 . 5.800 2.170 1.948 2.392     . 0 0 "[    .]" 1 
       104 1  57 VAL HA  1  58 THR H   2.600 . 3.000 2.237 2.196 2.261     . 0 0 "[    .]" 1 
       105 1  57 VAL MG2 1  58 THR H   3.000 . 3.500 1.931 1.868 2.089 0.032 1 0 "[    .]" 1 
       106 1  58 THR HA  1  59 VAL H   3.000 . 3.500 2.335 2.256 2.431     . 0 0 "[    .]" 1 
       107 1  58 THR MG  1  59 VAL H   3.600 . 4.400 3.383 3.149 3.596     . 0 0 "[    .]" 1 
       108 1  59 VAL HA  1  60 THR H   3.600 . 4.400 2.676 2.562 2.843     . 0 0 "[    .]" 1 
       109 1  59 VAL HB  1  60 THR H   5.000 . 5.800 2.836 2.347 3.144     . 0 0 "[    .]" 1 
       110 1  59 VAL QG  1  60 THR H   3.600 . 4.400 1.858 1.825 1.890 0.075 2 0 "[    .]" 1 
       111 1  60 THR HA  1  61 LEU H   5.000 . 5.800 2.391 2.227 2.448     . 0 0 "[    .]" 1 
       112 1  60 THR HB  1  61 LEU H   3.000 . 3.500 2.579 2.341 3.214     . 0 0 "[    .]" 1 
       113 1  60 THR MG  1  61 LEU H   3.600 . 4.400 3.323 3.192 3.524     . 0 0 "[    .]" 1 
       114 1  62 PRO HA  1  63 ALA H   5.000 . 5.800 2.299 2.212 2.455     . 0 0 "[    .]" 1 
       115 1  62 PRO QB  1  63 ALA H   5.000 . 5.800 3.725 3.536 3.933     . 0 0 "[    .]" 1 
       116 1  63 ALA HA  1  64 GLY H   3.600 . 4.400 3.109 2.720 3.598     . 0 0 "[    .]" 1 
       117 1  64 GLY QA  1  65 GLU H   5.000 . 5.800 2.590 2.437 2.749     . 0 0 "[    .]" 1 
       118 1  65 GLU HA  1  66 SER H   2.600 . 3.000 2.947 2.719 3.147 0.147 4 0 "[    .]" 1 
       119 1  65 GLU QB  1  66 SER H   5.000 . 5.800 2.012 1.885 2.360 0.015 4 0 "[    .]" 1 
       120 1  65 GLU QG  1  66 SER H   5.000 . 5.800 2.543 1.987 3.925     . 0 0 "[    .]" 1 
       121 1  66 SER HA  1  67 PHE H   3.000 . 3.500 2.149 2.065 2.244     . 0 0 "[    .]" 1 
       122 1  66 SER QB  1  67 PHE H   5.000 . 5.800 3.420 2.977 3.843     . 0 0 "[    .]" 1 
       123 1  67 PHE HA  1  68 GLU H   5.000 . 5.800 2.376 2.229 2.764     . 0 0 "[    .]" 1 
       124 1  67 PHE QB  1  68 GLU H   5.000 . 5.800 2.912 1.888 3.203 0.012 5 0 "[    .]" 1 
       125 1  68 GLU HA  1  69 TYR H   3.000 . 3.500 2.492 2.407 2.565     . 0 0 "[    .]" 1 
       126 1  69 TYR HA  1  70 LYS H   3.000 . 3.500 2.267 2.142 2.427     . 0 0 "[    .]" 1 
       127 1  69 TYR QB  1  70 LYS H   5.000 . 5.800 3.765 3.494 3.931     . 0 0 "[    .]" 1 
       128 1  70 LYS HA  1  71 PHE H   3.600 . 4.400 2.296 2.215 2.369     . 0 0 "[    .]" 1 
       129 1  71 PHE HA  1  72 ILE H   3.000 . 3.500 2.190 2.121 2.374     . 0 0 "[    .]" 1 
       130 1  71 PHE QB  1  72 ILE H   5.000 . 5.800 3.407 2.998 3.544     . 0 0 "[    .]" 1 
       131 1  72 ILE HA  1  73 ARG H   5.000 . 5.800 2.237 2.205 2.248     . 0 0 "[    .]" 1 
       132 1  72 ILE HB  1  73 ARG H   5.000 . 5.800 3.308 2.988 3.919     . 0 0 "[    .]" 1 
       133 1  73 ARG HA  1  74 ILE H   5.000 . 5.800 2.229 2.170 2.318     . 0 0 "[    .]" 1 
       134 1  74 ILE HA  1  75 GLU H   5.000 . 5.800 2.184 2.144 2.241     . 0 0 "[    .]" 1 
       135 1  74 ILE MG  1  75 GLU H   3.600 . 4.400 2.774 2.220 3.101     . 0 0 "[    .]" 1 
       136 1  75 GLU HA  1  76 SER H   3.000 . 3.500 2.699 2.446 3.419     . 0 0 "[    .]" 1 
       137 1  76 SER HA  1  77 ASP H   5.000 . 5.800 3.453 3.374 3.507     . 0 0 "[    .]" 1 
       138 1  77 ASP HA  1  78 ASP H   5.000 . 5.800 3.276 3.056 3.571     . 0 0 "[    .]" 1 
       139 1  78 ASP HA  1  79 SER H   5.000 . 5.800 2.804 2.190 3.572     . 0 0 "[    .]" 1 
       140 1  78 ASP QB  1  79 SER H   5.000 . 5.800 3.214 1.901 4.042     . 0 0 "[    .]" 1 
       141 1  79 SER HA  1  80 VAL H   5.000 . 5.800 2.644 2.274 3.235     . 0 0 "[    .]" 1 
       142 1  79 SER QB  1  80 VAL H   5.000 . 5.800 2.886 1.877 3.846 0.023 3 0 "[    .]" 1 
       143 1  80 VAL HA  1  81 GLU H   3.600 . 4.400 2.229 2.128 2.389     . 0 0 "[    .]" 1 
       144 1  80 VAL MG1 1  81 GLU H   3.600 . 4.400 2.378 1.823 2.959 0.077 3 0 "[    .]" 1 
       145 1  81 GLU HA  1  82 TRP H   3.600 . 4.400 2.416 2.356 2.500     . 0 0 "[    .]" 1 
       146 1  82 TRP HA  1  83 GLU H   3.000 . 3.500 2.283 2.247 2.315     . 0 0 "[    .]" 1 
       147 1  84 SER HA  1  85 ASP H   5.000 . 5.800 2.917 2.492 3.082     . 0 0 "[    .]" 1 
       148 1  86 PRO HA  1  87 ASN H   3.600 . 4.400 2.505 2.285 2.805     . 0 0 "[    .]" 1 
       149 1  86 PRO QB  1  87 ASN H   5.000 . 5.800 3.517 2.053 3.949     . 0 0 "[    .]" 1 
       150 1  86 PRO QG  1  87 ASN H   5.000 . 5.800 4.619 3.791 4.896     . 0 0 "[    .]" 1 
       151 1  86 PRO QD  1  87 ASN H   5.000 . 5.800 4.548 4.327 4.789     . 0 0 "[    .]" 1 
       152 1  87 ASN HA  1  88 ARG H   5.000 . 5.800 2.488 2.306 2.681     . 0 0 "[    .]" 1 
       153 1  89 GLU HA  1  90 TYR H   3.000 . 3.500 2.354 2.236 2.401     . 0 0 "[    .]" 1 
       154 1  90 TYR HA  1  91 THR H   5.000 . 5.800 2.249 2.203 2.303     . 0 0 "[    .]" 1 
       155 1  91 THR HA  1  92 VAL H   3.000 . 3.500 2.604 2.322 3.257     . 0 0 "[    .]" 1 
       156 1  91 THR MG  1  92 VAL H   3.600 . 4.400 4.017 3.752 4.285     . 0 0 "[    .]" 1 
       157 1  93 PRO HA  1  94 GLN H   2.400 . 2.700 2.597 2.254 2.718 0.018 3 0 "[    .]" 1 
       158 1  93 PRO QB  1  94 GLN H   3.600 . 4.400 2.350 2.060 3.186     . 0 0 "[    .]" 1 
       159 1  98 THR HA  1  99 SER H   5.000 . 5.800 2.814 2.367 3.550     . 0 0 "[    .]" 1 
       160 1  98 THR MG  1  99 SER H   5.000 . 5.800 3.688 3.243 4.156     . 0 0 "[    .]" 1 
       161 1 100 THR HA  1 101 ALA H   3.600 . 4.400 2.194 2.154 2.244     . 0 0 "[    .]" 1 
       162 1 100 THR HB  1 101 ALA H   3.600 . 4.400 3.435 2.982 3.673     . 0 0 "[    .]" 1 
       163 1 100 THR MG  1 101 ALA H   5.000 . 5.800 4.252 3.936 4.420     . 0 0 "[    .]" 1 
       164 1 101 ALA HA  1 102 THR H   5.000 . 5.800 2.841 2.747 3.042     . 0 0 "[    .]" 1 
       165 1 101 ALA MB  1 102 THR H   3.600 . 4.400 1.960 1.868 2.046 0.032 4 0 "[    .]" 1 
       166 1 102 THR HA  1 103 VAL H   3.000 . 3.500 2.395 2.354 2.439     . 0 0 "[    .]" 1 
       167 1 102 THR MG  1 103 VAL H   3.600 . 4.400 3.623 3.118 3.857     . 0 0 "[    .]" 1 
       168 1 103 VAL HA  1 104 THR H   3.000 . 3.500 2.557 2.468 2.664     . 0 0 "[    .]" 1 
       169 1 103 VAL MG1 1 104 THR H   3.600 . 4.400 4.051 3.932 4.199     . 0 0 "[    .]" 1 
       170 1 104 THR HA  1 105 ASP H   5.000 . 5.800 2.188 2.152 2.206     . 0 0 "[    .]" 1 
       171 1 104 THR HB  1 105 ASP H   5.000 . 5.800 2.895 2.814 2.992     . 0 0 "[    .]" 1 
       172 1 104 THR MG  1 105 ASP H   5.000 . 5.800 2.991 2.923 3.052     . 0 0 "[    .]" 1 
       173 1 105 ASP HA  1 106 THR H   5.000 . 5.800 2.643 2.474 2.843     . 0 0 "[    .]" 1 
       174 1 106 THR HA  1 107 TRP H   5.000 . 5.800 2.243 1.889 2.497 0.011 2 0 "[    .]" 1 
       175 1 107 TRP HA  1 108 ARG H   5.000 . 5.800 2.201 2.145 2.232     . 0 0 "[    .]" 1 
       176 1  25 LEU QD  1  32 LEU QD      . . 2.700 2.824 2.770 2.972 0.272 2 0 "[    .]" 1 
       177 1   9 VAL MG1 1 103 VAL MG2 2.400 . 2.700 1.572 1.560 1.583 0.340 2 0 "[    .]" 1 
       178 1   9 VAL MG2 1 103 VAL MG2 3.000 . 3.500 2.963 2.922 3.040     . 0 0 "[    .]" 1 
       179 1   9 VAL MG1 1 103 VAL MG1 2.400 . 2.700 2.918 2.867 2.953 0.253 4 0 "[    .]" 1 
       180 1   9 VAL MG2 1 103 VAL MG1 3.000 . 3.500 3.885 3.827 3.984 0.484 1 0 "[    .]" 1 
       181 1  13 LEU QD  1  15 ALA MB  2.400 . 2.700 1.921 1.828 2.142 0.072 1 0 "[    .]" 1 
       182 1  13 LEU QD  1  23 ILE MG  2.400 . 2.700 2.573 1.791 2.924 0.224 2 0 "[    .]" 1 
       183 1  13 LEU QD  1  23 ILE MD  2.600 . 3.000 2.168 1.849 3.043 0.051 5 0 "[    .]" 1 
       184 1  32 LEU QD  1  61 LEU QD      . . 2.700 2.240 1.857 2.605 0.043 2 0 "[    .]" 1 
       185 1  32 LEU QD  1  61 LEU QB  2.600 . 3.000 2.883 2.580 3.106 0.106 3 0 "[    .]" 1 
       186 1  72 ILE MG  1  80 VAL MG1 2.600 . 3.000 3.100 3.052 3.154 0.154 4 0 "[    .]" 1 
       187 1  72 ILE MD  1  80 VAL MG1 2.600 . 3.000 2.946 2.660 3.403 0.403 4 0 "[    .]" 1 
       188 1  74 ILE MD  1  80 VAL MG1 2.400 . 2.700 2.897 2.812 3.015 0.315 1 0 "[    .]" 1 
       189 1  15 ALA MB  1  23 ILE MD  3.000 . 3.500 2.048 1.857 2.391 0.043 4 0 "[    .]" 1 
       190 1  25 LEU QD  1  41 ILE HB  3.600 . 4.400 3.367 3.064 3.673     . 0 0 "[    .]" 1 
       191 1  25 LEU QD  1  43 LEU QD      . . 3.500 2.447 1.887 2.730 0.013 3 0 "[    .]" 1 
       192 1  26 VAL QG  1  72 ILE MG  2.600 . 2.700 1.845 1.699 2.037 0.201 2 0 "[    .]" 1 
       193 1  29 ILE QG  1  61 LEU QD  2.400 . 2.700 2.432 1.801 2.802 0.102 3 0 "[    .]" 1 
       194 1  43 LEU H   1  44 SER H   5.000 . 5.800 4.445 4.391 4.520     . 0 0 "[    .]" 1 
       195 1   6 ALA H   1   7 VAL H   5.000 . 5.800 4.578 4.516 4.608     . 0 0 "[    .]" 1 
       196 1  15 ALA H   1  55 TRP HD1 3.000 . 3.500 2.179 1.868 3.042 0.032 2 0 "[    .]" 1 
       197 1   5 THR H   1   6 ALA H   3.000 . 3.500 2.393 1.923 2.964     . 0 0 "[    .]" 1 
       198 1  44 SER H   1  45 ALA H   5.000 . 5.800 4.028 3.282 4.606     . 0 0 "[    .]" 1 
       199 1  30 SER H   1  31 GLN H   5.000 . 5.800 2.817 2.596 2.960     . 0 0 "[    .]" 1 
       200 1  10 THR H   1  11 PHE H   5.000 . 5.800 4.454 4.420 4.503     . 0 0 "[    .]" 1 
       201 1  11 PHE H   1  12 ASP H   5.000 . 5.800 4.483 4.464 4.508     . 0 0 "[    .]" 1 
       202 1  12 ASP H   1  13 LEU H   5.000 . 5.800 4.398 4.352 4.467     . 0 0 "[    .]" 1 
       203 1  13 LEU H   1  14 THR H   5.000 . 5.800 3.789 3.522 4.154     . 0 0 "[    .]" 1 
       204 1 105 ASP H   1 106 THR H   5.000 . 5.800 4.363 4.317 4.410     . 0 0 "[    .]" 1 
       205 1  75 GLU H   1  76 SER H   5.000 . 5.800 4.271 3.163 4.589     . 0 0 "[    .]" 1 
       206 1  24 TYR H   1  25 LEU H   5.000 . 5.800 4.433 4.355 4.483     . 0 0 "[    .]" 1 
       207 1  14 THR H   1  15 ALA H   5.000 . 5.800 4.518 4.412 4.626     . 0 0 "[    .]" 1 
       208 1  41 ILE H   1  42 ALA H   5.000 . 5.800 3.512 3.275 3.598     . 0 0 "[    .]" 1 
       209 1 104 THR H   1 105 ASP H   5.000 . 5.800 4.622 4.585 4.654     . 0 0 "[    .]" 1 
       210 1 103 VAL H   1 104 THR H   5.000 . 5.800 2.964 2.601 3.177     . 0 0 "[    .]" 1 
       211 1 102 THR H   1 103 VAL H   5.000 . 5.800 4.499 4.467 4.528     . 0 0 "[    .]" 1 
       212 1 106 THR H   1 107 TRP H   5.000 . 5.800 4.259 3.985 4.370     . 0 0 "[    .]" 1 
       213 1  15 ALA H   1  16 THR H   5.000 . 5.800 3.239 1.860 4.172 0.040 1 0 "[    .]" 1 
       214 1  84 SER H   1  85 ASP H   5.000 . 5.800 2.669 2.435 2.813     . 0 0 "[    .]" 1 
       215 1  80 VAL H   1  81 GLU H   5.000 . 5.800 4.416 3.949 4.572     . 0 0 "[    .]" 1 
       216 1  46 ASP H   1  47 LYS H   5.000 . 5.800 3.184 2.293 4.097     . 0 0 "[    .]" 1 
       217 1   8 ALA H   1   9 VAL H   5.000 . 5.800 4.396 4.282 4.489     . 0 0 "[    .]" 1 
       218 1  39 ASP H   1  40 GLY H   2.400 . 2.700 2.560 2.431 2.713 0.013 4 0 "[    .]" 1 
       219 1  45 ALA H   1  46 ASP H   3.600 . 4.400 3.969 3.339 4.482 0.082 3 0 "[    .]" 1 
       220 1  49 THR H   1  50 SER H   3.600 . 4.400 3.430 1.810 4.318 0.090 2 0 "[    .]" 1 
       221 1  37 THR H   1  38 SER H   3.600 . 4.400 2.868 2.774 2.950     . 0 0 "[    .]" 1 
       222 1  36 GLU H   1  37 THR H   3.600 . 4.400 3.204 3.054 3.424     . 0 0 "[    .]" 1 
       223 1  99 SER H   1 100 THR H   3.600 . 4.400 2.579 2.401 2.778     . 0 0 "[    .]" 1 
       224 1  79 SER H   1  80 VAL H   5.000 . 5.800 4.030 3.792 4.402     . 0 0 "[    .]" 1 
       225 1  78 ASP H   1  79 SER H   3.000 . 3.500 3.177 2.290 3.546 0.046 3 0 "[    .]" 1 
       226 1  20 GLY H   1  21 GLU H   5.000 . 5.800 2.443 1.827 3.303 0.073 3 0 "[    .]" 1 
       227 1  42 ALA H   1  43 LEU H   5.000 . 5.800 4.651 4.634 4.671     . 0 0 "[    .]" 1 
       228 1  38 SER H   1  39 ASP H   2.600 . 3.000 2.828 2.743 2.914     . 0 0 "[    .]" 1 
       229 1  50 SER H   1  51 SER H   3.000 . 3.500 3.286 1.963 3.944 0.444 3 0 "[    .]" 1 
       230 1  90 TYR QE  1  91 THR H   5.000 . 5.800 4.867 4.467 5.185     . 0 0 "[    .]" 1 
       231 1  90 TYR QD  1  91 THR H   3.000 . 3.500 3.269 2.371 3.574 0.074 3 0 "[    .]" 1 
       232 1  32 LEU H   1  33 GLY H   3.600 . 4.400 3.270 2.926 3.886     . 0 0 "[    .]" 1 
       233 1  48 TYR H   1  48 TYR QE  3.600 . 4.400 4.446 3.526 4.922 0.522 2 1 "[ +  .]" 1 
       234 1  48 TYR H   1  48 TYR QD  2.600 . 3.000 2.604 2.181 3.211 0.211 2 0 "[    .]" 1 
       235 1  48 TYR QD  1  55 TRP HD1 3.600 . 4.400 5.328 5.140 5.467 1.067 3 5  [-*+**]  1 
       236 1  48 TYR QE  1  55 TRP HD1 5.000 . 5.800 4.844 4.232 5.243     . 0 0 "[    .]" 1 
       237 1  24 TYR QD  1  43 LEU H   3.000 . 3.500 3.808 3.625 3.946 0.446 1 0 "[    .]" 1 
       238 1  56 TYR HA  1  56 TYR QD  2.600 . 3.000 3.322 3.298 3.342 0.342 2 0 "[    .]" 1 
       239 1  56 TYR HA  1  56 TYR QE  5.000 . 5.800 5.425 5.397 5.475     . 0 0 "[    .]" 1 
       240 1  19 TYR H   1  20 GLY H   5.000 . 5.800 3.158 2.801 4.059     . 0 0 "[    .]" 1 
       241 1  31 GLN H   1  32 LEU H   5.000 . 5.800 2.137 1.933 2.455     . 0 0 "[    .]" 1 
       242 1  34 ASP H   1  35 TRP H   3.000 . 3.500 2.850 2.714 2.994     . 0 0 "[    .]" 1 
       243 1  33 GLY H   1  34 ASP H   2.600 . 3.000 3.334 3.084 3.613 0.613 1 2 "[+   -]" 1 
       244 1  51 SER H   1  52 ASP H   2.400 . 2.700 2.845 2.525 3.083 0.383 5 0 "[    .]" 1 
       245 1  35 TRP H   1  36 GLU H   5.000 . 5.800 2.414 1.849 2.686 0.051 2 0 "[    .]" 1 
       246 1  48 TYR H   1  49 THR H   5.000 . 5.800 4.041 2.236 4.675     . 0 0 "[    .]" 1 
       247 1  27 GLY H   1  28 SER H   5.000 . 5.800 4.418 3.664 4.624     . 0 0 "[    .]" 1 
       248 1  77 ASP H   1  78 ASP H   2.400 . 2.700 2.615 2.526 2.717 0.017 3 0 "[    .]" 1 
       249 1  40 GLY H   1  41 ILE H   3.000 . 3.500 3.714 3.658 3.790 0.290 4 0 "[    .]" 1 
       250 1  31 GLN H   1  33 GLY H   3.600 . 4.400 4.756 4.476 5.064 0.664 5 1 "[    +]" 1 
       251 1  82 TRP H   1  83 GLU H   3.600 . 4.400 4.151 4.038 4.197     . 0 0 "[    .]" 1 
       252 1  83 GLU H   1  84 SER H   5.000 . 5.800 4.065 3.845 4.149     . 0 0 "[    .]" 1 
       253 1  76 SER H   1  77 ASP H   3.000 . 3.500 2.470 2.296 2.759     . 0 0 "[    .]" 1 
       254 1  47 LYS H   1  48 TYR H   3.600 . 4.400 3.089 2.110 4.089     . 0 0 "[    .]" 1 
       255 1  48 TYR QD  1  49 THR H   3.000 . 3.500 3.491 2.517 3.898 0.398 4 0 "[    .]" 1 
       256 1  46 ASP H   1  56 TYR QE  5.000 . 5.800 3.325 1.823 4.023 0.077 2 0 "[    .]" 1 
       257 1  24 TYR QD  1  26 VAL H   3.600 . 4.400 4.781 4.650 4.886 0.486 2 0 "[    .]" 1 
       258 1  90 TYR H   1  91 THR H   5.000 . 5.800 4.121 3.358 4.533     . 0 0 "[    .]" 1 
       259 1  56 TYR H   1  56 TYR QD  2.600 . 3.000 1.738 1.607 1.884 0.293 1 0 "[    .]" 1 
       260 1  56 TYR H   1  56 TYR QE  2.600 . 3.000 3.512 3.357 3.615 0.615 1 3 "[+ - *]" 1 
       261 1  56 TYR QD  1  57 VAL H   3.600 . 4.400 3.446 3.095 3.786     . 0 0 "[    .]" 1 
       262 1  56 TYR QE  1  57 VAL H   5.000 . 5.800 5.121 4.978 5.372     . 0 0 "[    .]" 1 
       263 1  24 TYR QD  1  42 ALA H   2.400 . 2.700 2.827 2.742 2.892 0.192 1 0 "[    .]" 1 
       264 1  91 THR H   1  92 VAL H   5.000 . 5.800 3.384 1.655 4.065 0.245 5 0 "[    .]" 1 
       265 1  24 TYR QD  1  74 ILE H   2.600 . 3.000 3.274 3.082 3.414 0.414 2 0 "[    .]" 1 
       266 1  69 TYR H   1  69 TYR QD  5.000 . 5.800 3.441 3.212 3.563     . 0 0 "[    .]" 1 
       267 1  24 TYR H   1  24 TYR QD  2.400 . 2.700 2.664 2.086 2.836 0.136 4 0 "[    .]" 1 
       268 1  29 ILE H   1  30 SER H   5.000 . 5.800 4.342 4.276 4.505     . 0 0 "[    .]" 1 
       269 1  24 TYR QD  1  25 LEU H   2.400 . 2.700 2.367 2.110 2.817 0.117 5 0 "[    .]" 1 
       270 1  11 PHE H   1  11 PHE QD  2.400 . 2.700 1.799 1.771 1.831 0.129 3 0 "[    .]" 1 
       271 1  11 PHE H   1  11 PHE QE  5.000 . 5.800 3.823 3.706 3.904     . 0 0 "[    .]" 1 
       272 1  48 TYR QD  1  55 TRP H   3.000 . 3.500 3.661 3.318 3.960 0.460 5 0 "[    .]" 1 
       273 1  48 TYR QE  1  55 TRP H   5.000 . 5.800 4.102 2.403 4.762     . 0 0 "[    .]" 1 
       274 1  47 LYS H   1  56 TYR QD  5.000 . 5.800 4.409 3.698 5.059     . 0 0 "[    .]" 1 
       275 1  47 LYS H   1  56 TYR QE  3.600 . 4.400 3.128 1.974 4.408 0.008 5 0 "[    .]" 1 
       276 1  47 LYS H   1  48 TYR QD  5.000 . 5.800 4.672 2.740 5.544     . 0 0 "[    .]" 1 
       277 1  69 TYR H   1  70 LYS H   5.000 . 5.800 3.603 3.171 4.084     . 0 0 "[    .]" 1 
       278 1  75 GLU H   1  79 SER H   5.000 . 5.800 3.316 2.238 4.613     . 0 0 "[    .]" 1 
       279 1 102 THR HA  1 103 VAL HB  3.600 . 4.400 4.760 4.740 4.783 0.383 2 0 "[    .]" 1 
       280 1  25 LEU QB  1  69 TYR HA  5.000 . 5.800 5.532 5.027 5.857 0.057 1 0 "[    .]" 1 
       281 1 104 THR MG  1 105 ASP HA  3.600 . 4.400 4.821 4.810 4.830 0.430 4 0 "[    .]" 1 
       282 1  25 LEU QB  1  71 PHE HA  5.000 . 5.800 3.950 1.869 4.672 0.031 5 0 "[    .]" 1 
       283 1  57 VAL MG2 1  58 THR HA  3.600 . 4.400 2.897 2.830 3.102     . 0 0 "[    .]" 1 
       284 1   9 VAL MG2 1 100 THR HA  3.600 . 4.400 3.764 3.646 3.909     . 0 0 "[    .]" 1 
       285 1   9 VAL MG1 1 100 THR HA  3.000 . 3.500 3.702 3.668 3.760 0.260 5 0 "[    .]" 1 
       286 1  10 THR HA  1  58 THR MG      . . 3.500 3.496 3.460 3.509 0.009 5 0 "[    .]" 1 
       287 1  58 THR HA  1  59 VAL QG  3.600 . 4.400 3.644 3.460 3.726     . 0 0 "[    .]" 1 
       288 1  25 LEU HG  1  69 TYR HA  5.000 . 5.800 5.549 5.090 5.904 0.104 5 0 "[    .]" 1 
       289 1  25 LEU HG  1  71 PHE HA  5.000 . 5.800 4.610 2.518 5.620     . 0 0 "[    .]" 1 
       290 1  66 SER HA  1  91 THR MG  2.600 . 3.000 2.717 2.020 3.400 0.400 5 0 "[    .]" 1 
       291 1 102 THR HA  1 103 VAL MG1 5.000 . 5.800 5.043 5.020 5.055     . 0 0 "[    .]" 1 
       292 1 102 THR HA  1 103 VAL MG2 3.600 . 4.400 2.619 2.601 2.640     . 0 0 "[    .]" 1 
       293 1  22 ASN HA  1  23 ILE MG  3.600 . 4.400 4.460 4.227 4.721 0.321 4 0 "[    .]" 1 
       294 1  25 LEU QD  1  69 TYR HA  3.000 . 3.500 3.171 2.699 3.580 0.080 5 0 "[    .]" 1 
       295 1  22 ASN HA  1  23 ILE MD  5.000 . 5.800 5.273 3.230 6.002 0.202 5 0 "[    .]" 1 
       296 1  25 LEU QD  1  71 PHE HA  5.000 . 5.800 2.886 2.421 3.405     . 0 0 "[    .]" 1 
       297 1  68 GLU HA  1  69 TYR HA  3.600 . 4.400 4.474 4.444 4.543 0.143 5 0 "[    .]" 1 
       298 1 104 THR HA  1 105 ASP HA  5.000 . 5.800 4.438 4.422 4.449     . 0 0 "[    .]" 1 
       299 1  72 ILE HA  1  73 ARG HA  5.000 . 5.800 4.432 4.394 4.498     . 0 0 "[    .]" 1 
       300 1  58 THR HA  1  59 VAL HA  5.000 . 5.800 4.490 4.465 4.536     . 0 0 "[    .]" 1 
       301 1  57 VAL HA  1  58 THR HA  5.000 . 5.800 4.530 4.512 4.549     . 0 0 "[    .]" 1 
       302 1   9 VAL HA  1 100 THR HA  5.000 . 5.800 3.531 3.403 3.698     . 0 0 "[    .]" 1 
       303 1  13 LEU HA  1 106 THR HB  3.000 . 3.500 3.652 3.617 3.683 0.183 2 0 "[    .]" 1 
       304 1  66 SER HA  1  91 THR HB  5.000 . 5.800 3.816 1.788 4.910 0.112 5 0 "[    .]" 1 
       305 1  12 ASP HA  1  56 TYR HB3 5.000 . 5.800 4.251 3.448 4.956     . 0 0 "[    .]" 1 
       306 1  12 ASP HA  1  56 TYR HB2 5.000 . 5.800 4.149 3.540 4.851     . 0 0 "[    .]" 1 
       307 1  68 GLU HA  1  69 TYR QB  5.000 . 5.800 3.986 3.924 4.076     . 0 0 "[    .]" 1 
       308 1  68 GLU HA  1  89 GLU QG  5.000 . 5.800 5.192 4.955 5.460     . 0 0 "[    .]" 1 
       309 1  68 GLU HA  1  89 GLU QB  5.000 . 5.800 3.345 3.117 3.665     . 0 0 "[    .]" 1 
       310 1  58 THR HA  1  59 VAL HB  5.000 . 5.800 5.155 5.082 5.312     . 0 0 "[    .]" 1 
       311 1  68 GLU QB  1  89 GLU HA  5.000 . 5.800 4.697 4.558 4.852     . 0 0 "[    .]" 1 
       312 1  72 ILE QG  1  82 TRP HE1 2.600 . 3.000 3.486 3.419 3.599 0.599 4 2 "[   +-]" 1 
       313 1  72 ILE MG  1  82 TRP HE1 3.600 . 4.400 2.831 2.613 3.000     . 0 0 "[    .]" 1 
       314 1  72 ILE MD  1  82 TRP HE1 3.600 . 4.400 2.901 2.814 2.981     . 0 0 "[    .]" 1 
       315 1  80 VAL HB  1  82 TRP HE1 3.000 . 3.500 2.801 1.968 3.918 0.418 4 0 "[    .]" 1 
       316 1  80 VAL MG1 1  82 TRP HE1 2.400 . 2.700 1.969 1.619 2.182 0.281 4 0 "[    .]" 1 
       317 1  80 VAL MG2 1  82 TRP HE1 2.600 . 3.000 2.291 1.894 2.669 0.006 3 0 "[    .]" 1 
       318 1  28 SER H   1  35 TRP HE1 5.000 . 5.800 4.268 4.074 4.628     . 0 0 "[    .]" 1 
       319 1  28 SER HA  1  35 TRP HE1 3.000 . 3.500 2.482 2.293 2.711     . 0 0 "[    .]" 1 
       320 1  29 ILE HA  1  35 TRP HE1 5.000 . 5.800 5.894 5.816 6.065 0.265 2 0 "[    .]" 1 
       321 1  83 GLU HA  1 107 TRP HE1 5.000 . 5.800 5.956 5.815 6.084 0.284 4 0 "[    .]" 1 
       322 1  36 GLU HA  1  38 SER H   5.000 . 5.800 3.338 3.269 3.467     . 0 0 "[    .]" 1 
       323 1  21 GLU HA  1  76 SER H   5.000 . 5.800 4.874 4.201 5.727     . 0 0 "[    .]" 1 
       324 1  45 ALA HA  1  47 LYS H   5.000 . 5.800 4.005 3.206 5.049     . 0 0 "[    .]" 1 
       325 1  44 SER HA  1  46 ASP H   5.000 . 5.800 6.016 5.651 6.476 0.676 4 1 "[   +.]" 1 
       326 1  14 THR HB  1 107 TRP H   3.600 . 4.400 3.450 2.846 3.851     . 0 0 "[    .]" 1 
       327 1  44 SER H   1  57 VAL HB  5.000 . 5.800 3.858 3.748 3.975     . 0 0 "[    .]" 1 
       328 1  44 SER H   1  57 VAL MG1 5.000 . 5.800 4.709 4.539 5.165     . 0 0 "[    .]" 1 
       329 1  44 SER H   1  57 VAL MG2 5.000 . 5.800 4.989 4.697 5.225     . 0 0 "[    .]" 1 
       330 1  43 LEU HG  1  58 THR H   5.000 . 5.800 5.257 5.124 5.403     . 0 0 "[    .]" 1 
       331 1  36 GLU HB3 1  38 SER H   3.000 . 3.500 3.616 3.595 3.648 0.148 4 0 "[    .]" 1 
       332 1  36 GLU HB2 1  38 SER H   3.600 . 4.400 4.464 4.422 4.485 0.085 4 0 "[    .]" 1 
       333 1  36 GLU QG  1  38 SER H   2.400 . 2.700 2.070 1.926 2.141     . 0 0 "[    .]" 1 
       334 1  23 ILE MD  1  55 TRP HE1 3.000 . 3.500 3.331 2.886 3.610 0.110 1 0 "[    .]" 1 
       335 1  13 LEU QD  1  15 ALA H   5.000 . 5.800 3.408 3.223 3.813     . 0 0 "[    .]" 1 
       336 1  13 LEU QD  1 105 ASP H   3.600 . 4.400 4.347 4.141 4.589 0.189 2 0 "[    .]" 1 
       337 1  23 ILE MD  1  74 ILE H   3.600 . 4.400 4.748 4.534 4.866 0.466 3 0 "[    .]" 1 
       338 1  28 SER H   1  32 LEU QD  3.000 . 3.500 3.745 3.623 3.952 0.452 2 0 "[    .]" 1 
       339 1   9 VAL MG1 1 102 THR H   3.600 . 4.400 3.434 3.259 3.702     . 0 0 "[    .]" 1 
       340 1  13 LEU QD  1 107 TRP H   3.600 . 4.400 2.147 1.834 2.694 0.066 2 0 "[    .]" 1 
       341 1  11 PHE QD  1  58 THR HA  3.600 . 4.400 3.503 3.382 3.691     . 0 0 "[    .]" 1 
       342 1  22 ASN HA  1  24 TYR QD  3.600 . 4.400 4.711 4.614 4.864 0.464 4 0 "[    .]" 1 
       343 1  29 ILE HA  1  35 TRP HD1 5.000 . 5.800 6.171 5.899 6.382 0.582 5 1 "[    +]" 1 
       344 1  23 ILE HA  1  24 TYR QD  3.000 . 3.500 3.556 2.782 3.844 0.344 4 0 "[    .]" 1 
       345 1  37 THR HA  1  39 ASP H   3.600 . 4.400 3.339 3.268 3.398     . 0 0 "[    .]" 1 
       346 1  28 SER HA  1  35 TRP HD1 2.400 . 2.700 3.269 2.782 3.450 0.750 4 4 "[* -+*]" 1 
       347 1  28 SER QB  1  35 TRP HD1 3.600 . 4.400 3.977 3.595 4.146     . 0 0 "[    .]" 1 
       348 1  27 GLY QA  1  69 TYR QD  3.600 . 4.400 3.575 3.314 4.060     . 0 0 "[    .]" 1 
       349 1  90 TYR QD  1  92 VAL HA  2.600 . 3.000 2.901 2.398 3.143 0.143 5 0 "[    .]" 1 
       350 1  24 TYR QD  1  25 LEU HA  3.600 . 4.400 4.840 4.480 5.016 0.616 4 2 "[-  +.]" 1 
       351 1  24 TYR QD  1  41 ILE HA  2.600 . 3.000 3.447 3.386 3.585 0.585 5 1 "[    +]" 1 
       352 1  24 TYR QD  1  40 GLY QA  2.600 . 3.000 3.045 3.018 3.085 0.085 5 0 "[    .]" 1 
       353 1  24 TYR QD  1  42 ALA HA  2.400 . 2.700 2.774 2.713 2.830 0.130 1 0 "[    .]" 1 
       354 1  24 TYR QD  1  42 ALA MB  2.400 . 2.700 3.092 3.031 3.245 0.545 5 1 "[    +]" 1 
       355 1  24 TYR QD  1  74 ILE HB  2.400 . 2.700 2.610 2.134 2.941 0.241 5 0 "[    .]" 1 
       356 1  90 TYR QE  1  92 VAL HA  2.400 . 2.700 2.492 1.995 2.722 0.022 3 0 "[    .]" 1 
       357 1  90 TYR QE  1  92 VAL HB  3.600 . 4.400 4.339 3.798 4.516 0.116 1 0 "[    .]" 1 
       358 1  26 VAL HB  1  36 GLU H   5.000 . 5.800 4.499 4.237 4.822     . 0 0 "[    .]" 1 
       359 1  80 VAL HB  1  82 TRP HD1 5.000 . 5.800 2.478 1.858 4.386 0.042 1 0 "[    .]" 1 
       360 1  81 GLU QB  1  82 TRP HD1 5.000 . 5.800 4.940 4.478 5.394     . 0 0 "[    .]" 1 
       361 1  81 GLU QG  1  82 TRP HD1 3.600 . 4.400 4.704 4.615 4.828 0.428 3 0 "[    .]" 1 
       362 1  90 TYR QD  1  92 VAL MG1 2.600 . 3.000 3.399 3.238 3.629 0.629 5 2 "[ -  +]" 1 
       363 1  90 TYR QD  1  92 VAL MG2 2.400 . 2.700 1.840 1.743 2.013 0.157 2 0 "[    .]" 1 
       364 1  90 TYR QE  1  92 VAL MG1 2.400 . 2.700 2.339 1.878 2.986 0.286 2 0 "[    .]" 1 
       365 1  90 TYR QE  1  92 VAL MG2 2.400 . 2.700 2.371 2.104 2.587     . 0 0 "[    .]" 1 
       366 1  43 LEU QB  1  56 TYR QD  5.000 . 5.800 3.208 2.988 3.397     . 0 0 "[    .]" 1 
       367 1  43 LEU QB  1  56 TYR QE  5.000 . 5.800 4.592 4.375 4.734     . 0 0 "[    .]" 1 
       368 1  12 ASP HB3 1  56 TYR HA  5.000 . 5.800 4.346 4.150 4.796     . 0 0 "[    .]" 1 
       369 1  22 ASN QB  1  24 TYR QD  2.600 . 3.000 2.832 2.389 3.033 0.033 5 0 "[    .]" 1 
       370 1  26 VAL QG  1  36 GLU H       . . 3.500 1.974 1.802 2.166 0.098 2 0 "[    .]" 1 
       371 1  23 ILE MD  1  55 TRP HD1 2.600 . 3.000 3.450 3.249 3.592 0.592 3 3 "[* + -]" 1 
       372 1  13 LEU QD  1  55 TRP HD1 3.000 . 3.500 3.462 3.311 3.698 0.198 2 0 "[    .]" 1 
       373 1  31 GLN QE  1  32 LEU QD  5.000 . 5.800 3.436 2.753 4.261     . 0 0 "[    .]" 1 
       374 1  31 GLN QE  1  61 LEU QD  3.000 . 3.500 3.074 2.472 3.499     . 0 0 "[    .]" 1 
       375 1  26 VAL QG  1  35 TRP H   3.000 . 3.500 2.802 2.448 2.968     . 0 0 "[    .]" 1 
       376 1  26 VAL QG  1  35 TRP HZ2 5.000 . 5.800 5.094 4.941 5.412     . 0 0 "[    .]" 1 
       377 1  26 VAL QG  1  35 TRP HE3 2.600 . 3.000 3.091 2.634 3.234 0.234 3 0 "[    .]" 1 
       378 1  26 VAL QG  1  35 TRP HD1 5.000 . 5.800 5.064 5.012 5.143     . 0 0 "[    .]" 1 
       379 1  26 VAL QG  1  82 TRP HZ2 5.000 . 5.800 2.714 2.462 3.076     . 0 0 "[    .]" 1 
       380 1  26 VAL QG  1  82 TRP HZ3 2.400 . 2.700 2.518 2.433 2.619     . 0 0 "[    .]" 1 
       381 1  26 VAL QG  1  82 TRP HH2 2.400 . 2.700 2.155 1.889 2.394 0.011 5 0 "[    .]" 1 
       382 1  72 ILE MD  1  82 TRP HD1 5.000 . 5.800 4.101 3.987 4.331     . 0 0 "[    .]" 1 
       383 1  72 ILE MD  1  82 TRP HE3 5.000 . 5.800 5.124 4.975 5.545     . 0 0 "[    .]" 1 
       384 1  72 ILE MD  1  82 TRP HZ2 3.000 . 3.500 3.223 3.119 3.308     . 0 0 "[    .]" 1 
       385 1  72 ILE MD  1  82 TRP HH2 5.000 . 5.800 4.487 4.336 4.711     . 0 0 "[    .]" 1 
       386 1  23 ILE MD  1 107 TRP HZ2 5.000 . 5.800 4.294 3.982 4.744     . 0 0 "[    .]" 1 
       387 1  72 ILE MG  1  82 TRP HD1 3.000 . 3.500 2.898 2.684 3.121     . 0 0 "[    .]" 1 
       388 1  80 VAL MG1 1  82 TRP HD1 2.400 . 2.700 1.994 1.710 2.492 0.190 4 0 "[    .]" 1 
       389 1  80 VAL MG2 1  82 TRP HD1 2.600 . 3.000 3.479 3.410 3.575 0.575 2 2 "[ + -.]" 1 
       390 1  23 ILE MD  1 107 TRP HZ3 3.600 . 4.400 4.036 2.023 4.595 0.195 3 0 "[    .]" 1 
       391 1  11 PHE QD  1 103 VAL MG1 2.400 . 2.700 1.846 1.838 1.853 0.062 3 0 "[    .]" 1 
       392 1  11 PHE QD  1 103 VAL MG2 2.400 . 2.700 2.733 2.686 2.791 0.091 5 0 "[    .]" 1 
       393 1  90 TYR QD  1 103 VAL MG2 2.400 . 2.700 2.967 2.933 2.992 0.292 4 0 "[    .]" 1 
       394 1   9 VAL MG1 1  11 PHE QD  5.000 . 5.800 4.355 4.263 4.426     . 0 0 "[    .]" 1 
       395 1  11 PHE QD  1  32 LEU QD  5.000 . 5.800 5.118 4.790 5.358     . 0 0 "[    .]" 1 
       396 1   9 VAL MG1 1  90 TYR QD  2.400 . 2.700 2.761 2.720 2.791 0.091 1 0 "[    .]" 1 
       397 1  32 LEU QD  1  69 TYR QD  5.000 . 5.800 3.749 3.271 4.279     . 0 0 "[    .]" 1 
       398 1  32 LEU QD  1  69 TYR QE  3.600 . 4.400 3.027 2.476 3.518     . 0 0 "[    .]" 1 
       399 1  11 PHE QD  1  13 LEU QD  5.000 . 5.800 5.962 5.663 6.171 0.371 2 0 "[    .]" 1 
       400 1  72 ILE MD  1  82 TRP HZ3 5.000 . 5.800 5.239 5.068 5.594     . 0 0 "[    .]" 1 
       401 1  61 LEU QD  1  69 TYR QD  5.000 . 5.800 5.108 4.106 5.531     . 0 0 "[    .]" 1 
       402 1  61 LEU QD  1  69 TYR QE  5.000 . 5.800 3.644 2.532 4.079     . 0 0 "[    .]" 1 
       403 1  11 PHE QD  1  41 ILE MG  5.000 . 5.800 3.452 3.024 4.234     . 0 0 "[    .]" 1 
       404 1  11 PHE QD  1  41 ILE MD  5.000 . 5.800 3.552 2.943 4.312     . 0 0 "[    .]" 1 
       405 1  90 TYR QE  1 103 VAL MG1 3.000 . 3.500 3.677 3.635 3.754 0.254 2 0 "[    .]" 1 
       406 1  90 TYR QE  1 103 VAL MG2 2.400 . 2.700 2.537 2.337 2.709 0.009 2 0 "[    .]" 1 
       407 1  11 PHE QE  1 103 VAL MG1 3.000 . 3.500 2.458 2.286 2.603     . 0 0 "[    .]" 1 
       408 1  11 PHE QE  1 103 VAL MG2 5.000 . 5.800 2.478 2.413 2.519     . 0 0 "[    .]" 1 
       409 1  11 PHE HZ  1 103 VAL MG2 2.600 . 3.000 3.314 3.238 3.372 0.372 4 0 "[    .]" 1 
       410 1  11 PHE QE  1  25 LEU QD  5.000 . 5.800 3.224 2.697 3.746     . 0 0 "[    .]" 1 
       411 1  22 ASN QD  1  25 LEU QD  5.000 . 5.800 5.964 5.850 6.129 0.329 2 0 "[    .]" 1 
       412 1   9 VAL MG1 1  90 TYR QE  2.400 . 2.700 1.778 1.758 1.812 0.142 1 0 "[    .]" 1 
       413 1   9 VAL MG1 1  11 PHE HZ  5.000 . 5.800 4.003 3.697 4.168     . 0 0 "[    .]" 1 
       414 1   9 VAL MG1 1  11 PHE QE  5.000 . 5.800 3.626 3.442 3.737     . 0 0 "[    .]" 1 
       415 1  11 PHE HZ  1  32 LEU QD  5.000 . 5.800 3.721 3.473 3.935     . 0 0 "[    .]" 1 
       416 1  11 PHE QE  1  32 LEU QD  5.000 . 5.800 3.830 3.579 4.023     . 0 0 "[    .]" 1 
       417 1  29 ILE H   1  32 LEU QD  5.000 . 5.800 3.538 3.116 3.710     . 0 0 "[    .]" 1 
       418 1  29 ILE H   1  61 LEU QD  3.000 . 3.500 4.118 3.842 4.276 0.776 3 4  [**+-.]  1 
       419 1  11 PHE QE  1  41 ILE MG  5.000 . 5.800 2.536 2.065 2.971     . 0 0 "[    .]" 1 
       420 1  11 PHE QE  1  41 ILE MD  2.400 . 2.700 2.430 2.078 2.716 0.016 4 0 "[    .]" 1 
       421 1  11 PHE HZ  1  41 ILE MG  2.400 . 2.700 2.894 2.797 2.965 0.265 3 0 "[    .]" 1 
       422 1  11 PHE HZ  1  41 ILE MD  2.400 . 2.700 2.177 1.896 2.572 0.004 1 0 "[    .]" 1 
       423 1  11 PHE QD  1  43 LEU QB  5.000 . 5.800 5.860 5.753 5.920 0.120 1 0 "[    .]" 1 
       424 1   9 VAL HB  1  11 PHE QD  5.000 . 5.800 3.953 3.872 4.037     . 0 0 "[    .]" 1 
       425 1  23 ILE MD  1  73 ARG HA  3.000 . 3.500 3.528 3.368 3.728 0.228 4 0 "[    .]" 1 
       426 1  23 ILE MD  1  54 LEU QD  5.000 . 5.800 5.665 5.418 5.825 0.025 5 0 "[    .]" 1 
       427 1  72 ILE MG  1  82 TRP HA  2.400 . 2.700 2.049 1.863 2.297 0.037 4 0 "[    .]" 1 
       428 1  13 LEU QD  1  43 LEU QD  3.000 . 3.500 2.942 2.667 3.237     . 0 0 "[    .]" 1 
       429 1  11 PHE QB  1  25 LEU QD  2.600 . 3.000 2.731 2.171 3.090 0.090 2 0 "[    .]" 1 
       430 1  13 LEU QD  1  55 TRP QB  5.000 . 5.800 3.067 2.511 3.472     . 0 0 "[    .]" 1 
       431 1  13 LEU QD  1  14 THR HA  2.600 . 3.000 3.398 3.307 3.494 0.494 3 0 "[    .]" 1 
       432 1  61 LEU QD  1  92 VAL MG1 3.000 . 3.500 3.687 3.609 3.787 0.287 4 0 "[    .]" 1 
       433 1  29 ILE QG  1  32 LEU QD  3.600 . 4.400 2.812 1.886 4.304 0.014 3 0 "[    .]" 1 
       434 1  26 VAL HA  1  32 LEU QD  3.600 . 4.400 3.156 3.040 3.286     . 0 0 "[    .]" 1 
       435 1  45 ALA MB  1  48 TYR QB  3.600 . 4.400 2.383 1.557 4.898 0.498 5 0 "[    .]" 1 
       436 1  26 VAL HB  1  37 THR HA  3.600 . 4.400 2.927 2.376 3.235     . 0 0 "[    .]" 1 
       437 1  26 VAL QG  1  37 THR HA  2.600 . 3.000 1.786 1.698 1.975 0.202 1 0 "[    .]" 1 
       438 1  26 VAL HB  1  40 GLY H   5.000 . 5.800 4.993 4.884 5.192     . 0 0 "[    .]" 1 
       439 1  26 VAL QG  1  40 GLY H   5.000 . 5.800 3.732 3.617 3.928     . 0 0 "[    .]" 1 
       440 1  37 THR HA  1  40 GLY H   3.600 . 4.400 3.109 2.788 3.462     . 0 0 "[    .]" 1 
       441 1  33 GLY H   1  37 THR HA  5.000 . 5.800 6.311 6.114 6.527 0.727 2 3 "[-+ *.]" 1 
       442 1  37 THR HA  1  40 GLY QA  3.000 . 3.500 3.106 2.727 3.381     . 0 0 "[    .]" 1 
       443 1  26 VAL HA  1  37 THR HA  5.000 . 5.800 3.981 3.429 4.459     . 0 0 "[    .]" 1 
       444 1  36 GLU HA  1  37 THR HA  3.600 . 4.400 4.509 4.444 4.545 0.145 5 0 "[    .]" 1 
       445 1  29 ILE MD  1  31 GLN HB3 5.000 . 5.800 4.981 4.619 5.275     . 0 0 "[    .]" 1 
       446 1  29 ILE MD  1  31 GLN HB2 5.000 . 5.800 5.485 5.345 5.671     . 0 0 "[    .]" 1 
       447 1  24 TYR QB  1  72 ILE MD  3.000 . 3.500 2.329 1.755 3.853 0.353 5 0 "[    .]" 1 
       448 1  61 LEU HA  1  62 PRO QD  5.000 . 5.800 1.948 1.875 2.003 0.025 1 0 "[    .]" 1 
       449 1  61 LEU QD  1  62 PRO QD  2.600 . 3.000 2.806 2.427 3.168 0.168 4 0 "[    .]" 1 
       450 1  37 THR HA  1  72 ILE MD  3.600 . 4.400 2.761 2.561 2.853     . 0 0 "[    .]" 1 
       451 1  74 ILE MD  1  79 SER QB  2.600 . 3.000 3.400 3.197 3.528 0.528 5 2 "[   -+]" 1 
       452 1  45 ALA MB  1  52 ASP HA  2.600 . 3.000 1.992 1.695 2.630 0.205 3 0 "[    .]" 1 
       453 1  12 ASP HA  1  57 VAL MG1 2.600 . 3.000 3.142 3.066 3.194 0.194 2 0 "[    .]" 1 
       454 1  24 TYR HA  1  43 LEU QD  2.600 . 3.000 2.061 1.873 2.432 0.027 5 0 "[    .]" 1 
       455 1   8 ALA MB  1 100 THR HA  3.000 . 3.500 3.447 3.267 3.592 0.092 5 0 "[    .]" 1 
       456 1   7 VAL MG1 1 100 THR HA      . . 2.700 2.667 2.308 2.795 0.095 4 0 "[    .]" 1 
       457 1  23 ILE MD  1  71 PHE QE  5.000 . 5.800 3.113 2.951 3.182     . 0 0 "[    .]" 1 
       458 1  23 ILE MD  1  71 PHE HZ  5.000 . 5.800 3.323 2.904 3.877     . 0 0 "[    .]" 1 
       459 1  11 PHE QE  1  59 VAL HB  2.600 . 3.000 3.037 3.020 3.083 0.083 4 0 "[    .]" 1 
       460 1  11 PHE QE  1  59 VAL QG  2.600 . 3.000 2.583 2.281 2.846     . 0 0 "[    .]" 1 
       461 1   9 VAL HB  1  11 PHE QE  2.600 . 3.000 2.935 2.832 2.994     . 0 0 "[    .]" 1 
       462 1   9 VAL MG2 1  11 PHE QE  2.600 . 3.000 3.117 3.071 3.146 0.146 2 0 "[    .]" 1 
       463 1  12 ASP H   1  12 ASP HB3 3.000 . 3.500 3.647 3.597 3.700 0.200 5 0 "[    .]" 1 
       464 1  12 ASP H   1  12 ASP HB2 3.600 . 4.400 2.585 2.463 2.711     . 0 0 "[    .]" 1 
       465 1  19 TYR H   1  19 TYR HB3 3.000 . 3.500 3.429 2.849 3.743 0.243 2 0 "[    .]" 1 
       466 1  19 TYR H   1  19 TYR HB2 3.000 . 3.500 2.524 2.017 2.860     . 0 0 "[    .]" 1 
       467 1  21 GLU H   1  21 GLU HB2 3.600 . 4.400 3.891 3.623 4.115     . 0 0 "[    .]" 1 
       468 1  31 GLN HA  1  31 GLN HB3 2.600 . 3.000 2.999 2.986 3.011 0.011 2 0 "[    .]" 1 
       469 1  31 GLN HA  1  31 GLN HB2 3.000 . 3.500 2.676 2.650 2.695     . 0 0 "[    .]" 1 
       470 1  31 GLN H   1  31 GLN HB3 3.000 . 3.500 2.862 2.807 2.906     . 0 0 "[    .]" 1 
       471 1  31 GLN H   1  31 GLN HB2 3.000 . 3.500 2.433 2.279 2.544     . 0 0 "[    .]" 1 
       472 1  36 GLU HA  1  36 GLU HB3 2.600 . 3.000 3.033 3.028 3.044 0.044 2 0 "[    .]" 1 
       473 1  36 GLU HA  1  36 GLU HB2 3.000 . 3.500 2.546 2.507 2.571     . 0 0 "[    .]" 1 
       474 1  36 GLU H   1  36 GLU HB3 3.000 . 3.500 3.187 2.938 3.306     . 0 0 "[    .]" 1 
       475 1  36 GLU H   1  36 GLU HB2 3.000 . 3.500 3.530 3.495 3.569 0.069 1 0 "[    .]" 1 
       476 1  44 SER HA  1  44 SER HB3 3.000 . 3.500 2.926 2.885 2.954     . 0 0 "[    .]" 1 
       477 1  44 SER HA  1  44 SER HB2 3.000 . 3.500 2.718 2.671 2.758     . 0 0 "[    .]" 1 
       478 1  44 SER H   1  44 SER HB3 3.000 . 3.500 3.180 3.087 3.322     . 0 0 "[    .]" 1 
       479 1  44 SER H   1  44 SER HB2 3.000 . 3.500 2.873 2.703 2.990     . 0 0 "[    .]" 1 
       480 1  56 TYR HA  1  56 TYR HB3 3.000 . 3.500 2.476 2.395 2.564     . 0 0 "[    .]" 1 
       481 1  56 TYR H   1  56 TYR HB2 3.600 . 4.400 3.828 3.740 3.988     . 0 0 "[    .]" 1 
       482 1  77 ASP HA  1  77 ASP HB3 2.400 . 2.700 2.275 2.265 2.279     . 0 0 "[    .]" 1 
       483 1  77 ASP HA  1  77 ASP HB2 2.400 . 2.700 2.730 2.729 2.731 0.031 3 0 "[    .]" 1 
       484 1  77 ASP H   1  77 ASP HB3 3.600 . 4.400 3.393 3.313 3.556     . 0 0 "[    .]" 1 
       485 1  77 ASP H   1  77 ASP HB2 2.600 . 3.000 3.394 3.385 3.424 0.424 2 0 "[    .]" 1 
       486 1   9 VAL MG1 1 101 ALA H   3.600 . 4.400 2.108 1.980 2.179     . 0 0 "[    .]" 1 
       487 1   9 VAL MG2 1 101 ALA H   3.000 . 3.500 3.361 3.138 3.503 0.003 4 0 "[    .]" 1 
       488 1  54 LEU QD  1  55 TRP HD1 3.000 . 3.500 3.741 3.468 4.043 0.543 1 1 "[+   .]" 1 
       489 1  15 ALA MB  1  55 TRP HD1 2.400 . 2.700 2.860 2.747 3.115 0.415 2 0 "[    .]" 1 
       490 1  15 ALA MB  1 107 TRP HD1 2.400 . 2.700 3.048 2.755 3.611 0.911 2 1 "[ +  .]" 1 
       491 1  54 LEU HA  1  55 TRP HD1 5.000 . 5.800 2.627 2.030 2.906     . 0 0 "[    .]" 1 
       492 1  14 THR HA  1  55 TRP HD1 3.000 . 3.500 3.300 2.926 3.625 0.125 5 0 "[    .]" 1 
       493 1  18 THR HA  1  51 SER H   5.000 . 5.800 6.122 5.848 6.665 0.865 3 1 "[  + .]" 1 
       494 1  22 ASN HA  1  55 TRP HE3 3.000 . 3.500 3.398 3.059 3.683 0.183 2 0 "[    .]" 1 
       495 1  22 ASN HA  1  55 TRP HZ3 5.000 . 5.800 1.963 1.773 2.537 0.127 5 0 "[    .]" 1 
       496 1  22 ASN HA  1  55 TRP HH2 5.000 . 5.800 3.622 2.426 4.060     . 0 0 "[    .]" 1 
       497 1  22 ASN HA  1  55 TRP HZ2 5.000 . 5.800 5.457 3.449 6.012 0.212 5 0 "[    .]" 1 
       498 1  71 PHE QE  1  72 ILE HA  5.000 . 5.800 3.824 2.967 4.127     . 0 0 "[    .]" 1 
       499 1  71 PHE QD  1  72 ILE HA  5.000 . 5.800 2.910 2.736 3.206     . 0 0 "[    .]" 1 
       500 1  71 PHE HZ  1  72 ILE HA  5.000 . 5.800 5.718 3.892 6.319 0.519 3 1 "[  + .]" 1 
       501 1  72 ILE HA  1  82 TRP HD1 5.000 . 5.800 3.308 2.802 3.786     . 0 0 "[    .]" 1 
       502 1  23 ILE H   1  55 TRP HZ3 2.600 . 3.000 2.224 1.978 2.635     . 0 0 "[    .]" 1 
       503 1  23 ILE H   1  55 TRP HH2 3.600 . 4.400 4.344 4.242 4.438 0.038 3 0 "[    .]" 1 
       504 1  23 ILE H   1  55 TRP HZ2 5.000 . 5.800 5.627 5.158 5.789     . 0 0 "[    .]" 1 
       505 1 107 TRP HD1 1 108 ARG H   3.600 . 4.400 4.267 3.096 4.612 0.212 3 0 "[    .]" 1 
       506 1  23 ILE MD  1 107 TRP HE3 3.000 . 3.500 3.586 2.750 3.848 0.348 1 0 "[    .]" 1 
       507 1  23 ILE MD  1  71 PHE QD  5.000 . 5.800 4.563 4.350 4.700     . 0 0 "[    .]" 1 
       508 1  23 ILE MD  1 107 TRP HH2 5.000 . 5.800 4.440 3.390 4.834     . 0 0 "[    .]" 1 
       509 1  23 ILE MD  1  55 TRP HH2 5.000 . 5.800 4.486 3.942 4.814     . 0 0 "[    .]" 1 
       510 1  23 ILE MD  1  55 TRP HZ2 5.000 . 5.800 3.763 3.098 4.093     . 0 0 "[    .]" 1 
       511 1  74 ILE MD  1  80 VAL H   5.000 . 5.800 3.048 2.614 3.903     . 0 0 "[    .]" 1 
       512 1   7 VAL MG1 1 100 THR H   3.600 . 4.400 4.191 3.939 4.554 0.154 2 0 "[    .]" 1 
       513 1  36 GLU HB3 1  39 ASP H   3.600 . 4.400 3.825 3.706 3.869     . 0 0 "[    .]" 1 
       514 1  36 GLU HB2 1  39 ASP H   5.000 . 5.800 5.434 5.333 5.485     . 0 0 "[    .]" 1 
       515 1  36 GLU QG  1  39 ASP H   3.000 . 3.500 3.554 3.538 3.560 0.060 4 0 "[    .]" 1 
       516 1  14 THR H   1 106 THR MG  3.000 . 3.500 3.562 3.545 3.579 0.079 5 0 "[    .]" 1 
       517 1  13 LEU QD  1 107 TRP HH2 2.400 . 2.700 3.101 2.936 3.202 0.502 2 1 "[ +  .]" 1 
       518 1  13 LEU QD  1 107 TRP HE3 3.000 . 3.500 1.850 1.718 1.973 0.182 4 0 "[    .]" 1 
       519 1  25 LEU QD  1  69 TYR QD  3.000 . 3.500 1.992 1.856 2.378 0.044 5 0 "[    .]" 1 
       520 1  54 LEU QD  1  56 TYR QD  2.600 . 3.000 3.365 3.090 3.562 0.562 5 1 "[    +]" 1 
       521 1  54 LEU QD  1  56 TYR QE  5.000 . 5.800 4.356 4.017 4.665     . 0 0 "[    .]" 1 
       522 1  23 ILE HA  1  72 ILE QG  3.600 . 4.400 4.349 4.142 4.663 0.263 4 0 "[    .]" 1 
       523 1  44 SER HB3 1  52 ASP HA  3.600 . 4.400 4.847 4.717 5.165 0.765 5 1 "[    +]" 1 
       524 1   7 VAL MG2 1 100 THR HA  5.000 . 5.800 4.519 4.010 4.818     . 0 0 "[    .]" 1 
       525 1  26 VAL HA  1  32 LEU QB  5.000 . 5.800 5.074 4.722 5.853 0.053 2 0 "[    .]" 1 
       526 1  12 ASP HB3 1 104 THR HA  5.000 . 5.800 4.142 3.808 4.401     . 0 0 "[    .]" 1 
       527 1  12 ASP HB2 1 104 THR HA  5.000 . 5.800 2.780 2.308 3.282     . 0 0 "[    .]" 1 
       528 1 105 ASP HA  1 106 THR MG  3.000 . 3.500 2.950 2.886 3.028     . 0 0 "[    .]" 1 
       529 1  71 PHE HA  1  72 ILE QG  3.000 . 3.500 3.919 3.826 3.964 0.464 1 0 "[    .]" 1 
       530 1  13 LEU QD  1 107 TRP HA  3.000 . 3.500 3.105 2.952 3.379     . 0 0 "[    .]" 1 
       531 1  26 VAL QG  1  35 TRP HA  3.000 . 3.500 2.706 1.951 2.914     . 0 0 "[    .]" 1 
       532 1  10 THR HA  1  11 PHE QD  2.600 . 3.000 3.047 2.932 3.113 0.113 2 0 "[    .]" 1 
       533 1  55 TRP HA  1  56 TYR QD  3.600 . 4.400 3.583 3.348 3.858     . 0 0 "[    .]" 1 
       534 1  35 TRP HH2 1  68 GLU HA  5.000 . 5.800 5.850 5.790 5.951 0.151 1 0 "[    .]" 1 
       535 1  35 TRP HH2 1  69 TYR HA  5.000 . 5.800 5.661 5.023 5.873 0.073 1 0 "[    .]" 1 
       536 1  35 TRP HZ2 1  68 GLU HA  3.600 . 4.400 4.678 4.557 4.832 0.432 1 0 "[    .]" 1 
       537 1  35 TRP HZ2 1  69 TYR HA  5.000 . 5.800 5.636 4.867 5.874 0.074 2 0 "[    .]" 1 
       538 1  66 SER HA  1  69 TYR QD  5.000 . 5.800 6.123 5.985 6.233 0.433 3 0 "[    .]" 1 
       539 1  29 ILE HA  1  33 GLY H   5.000 . 5.800 6.111 5.852 6.490 0.690 5 1 "[    +]" 1 
       540 1  47 LYS QE  1  56 TYR QD  2.600 . 3.000 2.726 1.898 3.172 0.172 4 0 "[    .]" 1 
       541 1  47 LYS QE  1  56 TYR QE  2.400 . 2.700 2.505 1.867 2.768 0.068 3 0 "[    .]" 1 
       542 1  47 LYS QG  1  56 TYR QD  3.600 . 4.400 4.378 3.948 4.612 0.212 5 0 "[    .]" 1 
       543 1  47 LYS QG  1  56 TYR QE  3.000 . 3.500 3.559 3.191 3.800 0.300 5 0 "[    .]" 1 
       544 1  47 LYS QB  1  56 TYR QD  5.000 . 5.800 5.766 5.379 5.929 0.129 5 0 "[    .]" 1 
       545 1  47 LYS QB  1  56 TYR QE  5.000 . 5.800 5.202 4.836 5.770     . 0 0 "[    .]" 1 
       546 1   8 ALA H   1   9 VAL MG2 3.600 . 4.400 4.269 4.136 4.434 0.034 5 0 "[    .]" 1 
       547 1   8 ALA H   1 100 THR MG  3.600 . 4.400 2.035 1.870 2.315 0.030 4 0 "[    .]" 1 
       548 1  43 LEU QD  1  56 TYR HA  5.000 . 5.800 3.326 2.588 4.355     . 0 0 "[    .]" 1 
       549 1  26 VAL HA  1  35 TRP H   5.000 . 5.800 5.446 4.724 5.835 0.035 5 0 "[    .]" 1 
       550 1  13 LEU QD  1 107 TRP HD1 5.000 . 5.800 4.158 3.994 4.455     . 0 0 "[    .]" 1 
       551 1  44 SER H   1  58 THR H   5.000 . 5.800 6.005 5.896 6.073 0.273 2 0 "[    .]" 1 
       552 1  41 ILE MG  1  42 ALA H   5.000 . 5.800 3.635 3.410 3.985     . 0 0 "[    .]" 1 
       553 1 103 VAL HB  1 104 THR H   5.000 . 5.800 4.303 4.263 4.320     . 0 0 "[    .]" 1 
       554 1  17 THR H   1  55 TRP HE1 5.000 . 5.800 3.812 3.414 4.107     . 0 0 "[    .]" 1 
       555 1  16 THR HA  1  55 TRP HE1 3.000 . 3.500 3.008 2.578 3.373     . 0 0 "[    .]" 1 
       556 1  16 THR MG  1  55 TRP HE1 2.400 . 2.700 3.546 3.302 3.749 1.049 3 5  [**+-*]  1 
       557 1  48 TYR QD  1  55 TRP HE1 5.000 . 5.800 5.707 5.480 5.940 0.140 5 0 "[    .]" 1 
       558 1  48 TYR QE  1  55 TRP HE1 5.000 . 5.800 5.441 4.629 6.043 0.243 3 0 "[    .]" 1 
       559 1  55 TRP H   1  55 TRP HZ2 5.000 . 5.800 5.787 5.415 5.965 0.165 2 0 "[    .]" 1 
       560 1  23 ILE MG  1  71 PHE QD  5.000 . 5.800 4.130 1.973 4.799     . 0 0 "[    .]" 1 
       561 1  24 TYR QD  1  41 ILE MD  5.000 . 5.800 5.501 5.176 5.862 0.062 4 0 "[    .]" 1 
       562 1  24 TYR QD  1  41 ILE MG  5.000 . 5.800 4.603 4.349 4.765     . 0 0 "[    .]" 1 
       563 1  24 TYR QD  1  72 ILE QG  5.000 . 5.800 3.445 3.150 3.631     . 0 0 "[    .]" 1 
       564 1  24 TYR QD  1  72 ILE MG  5.000 . 5.800 5.135 4.999 5.228     . 0 0 "[    .]" 1 
       565 1  24 TYR QD  1  74 ILE MG  5.000 . 5.800 3.474 2.857 4.186     . 0 0 "[    .]" 1 
       566 1  27 GLY QA  1  35 TRP HZ3 5.000 . 5.800 5.503 3.799 6.220 0.420 5 0 "[    .]" 1 
       567 1  29 ILE QG  1  67 PHE QD  2.400 . 2.700 2.433 1.983 2.735 0.035 5 0 "[    .]" 1 
       568 1  29 ILE MG  1  67 PHE QD  2.400 . 2.700 2.354 1.735 3.260 0.560 2 1 "[ +  .]" 1 
       569 1  29 ILE MD  1  67 PHE QD  2.400 . 2.700 2.314 1.982 2.727 0.027 3 0 "[    .]" 1 
       570 1  35 TRP HH2 1  68 GLU QB  5.000 . 5.800 3.229 3.113 3.342     . 0 0 "[    .]" 1 
       571 1  47 LYS QD  1  56 TYR QD  5.000 . 5.800 4.591 3.068 5.322     . 0 0 "[    .]" 1 
       572 1  47 LYS QD  1  56 TYR QE  5.000 . 5.800 4.137 2.628 4.847     . 0 0 "[    .]" 1 
       573 1  35 TRP HA  1  82 TRP HZ3 5.000 . 5.800 2.025 1.858 2.203 0.042 4 0 "[    .]" 1 
       574 1  35 TRP QB  1  82 TRP HZ3 5.000 . 5.800 3.573 3.011 3.821     . 0 0 "[    .]" 1 
       575 1  35 TRP HA  1  82 TRP HH2 3.600 . 4.400 2.129 1.820 2.880 0.080 4 0 "[    .]" 1 
       576 1  35 TRP QB  1  82 TRP HH2 3.000 . 3.500 3.835 3.683 3.975 0.475 5 0 "[    .]" 1 
       577 1   6 ALA MB  1  60 THR MG  2.400 . 2.700 2.634 2.410 2.709 0.009 5 0 "[    .]" 1 
       578 1   7 VAL HA  1  92 VAL MG1 3.600 . 4.400 3.675 3.300 4.112     . 0 0 "[    .]" 1 
       579 1   7 VAL HA  1  92 VAL MG2 3.600 . 4.400 4.613 4.295 4.722 0.322 2 0 "[    .]" 1 
       580 1   7 VAL HB  1  92 VAL MG1 2.600 . 3.000 3.055 2.381 3.334 0.334 1 0 "[    .]" 1 
       581 1   7 VAL MG1 1  90 TYR QE  3.000 . 3.500 2.794 2.489 3.135     . 0 0 "[    .]" 1 
       582 1   7 VAL MG1 1  92 VAL MG1 2.600 . 3.000 1.986 1.737 2.891 0.163 4 0 "[    .]" 1 
       583 1   7 VAL MG1 1  92 VAL MG2 2.400 . 2.700 2.084 2.023 2.188     . 0 0 "[    .]" 1 
       584 1   7 VAL MG1 1  61 LEU QB  2.600 . 3.000 3.129 3.067 3.246 0.246 1 0 "[    .]" 1 
       585 1   7 VAL MG1 1 101 ALA H   2.600 . 3.000 3.260 3.115 3.395 0.395 1 0 "[    .]" 1 
       586 1   8 ALA MB  1  58 THR MG  2.600 . 3.000 3.075 3.032 3.095 0.095 4 0 "[    .]" 1 
       587 1   8 ALA MB  1  60 THR MG  3.600 . 4.400 2.197 1.893 2.456 0.007 2 0 "[    .]" 1 
       588 1   9 VAL H   1  61 LEU H   5.000 . 5.800 4.741 4.593 4.857     . 0 0 "[    .]" 1 
       589 1  29 ILE MD  1  61 LEU QD  5.000 . 5.800 2.022 1.558 2.920 0.342 1 0 "[    .]" 1 
       590 1  37 THR MG  1  82 TRP HD1 3.000 . 3.500 3.757 3.681 3.876 0.376 2 0 "[    .]" 1 
       591 1  37 THR MG  1  82 TRP HZ2 2.600 . 3.000 1.697 1.684 1.725 0.216 2 0 "[    .]" 1 
       592 1  67 PHE HA  1  67 PHE QD  5.000 . 5.800 2.310 1.847 3.380 0.053 3 0 "[    .]" 1 
       593 1  67 PHE QB  1  67 PHE QD  5.000 . 5.800 2.240 2.177 2.375     . 0 0 "[    .]" 1 
       594 1  90 TYR H   1  90 TYR QD  3.000 . 3.500 4.062 3.947 4.244 0.744 5 3 "[  -*+]" 1 
       595 1  67 PHE HA  1  69 TYR QD  5.000 . 5.800 5.031 4.705 5.501     . 0 0 "[    .]" 1 
       596 1  67 PHE QB  1  69 TYR QD  5.000 . 5.800 3.398 2.918 4.080     . 0 0 "[    .]" 1 
       597 1  40 GLY H   1  41 ILE HA  5.000 . 5.800 4.757 4.722 4.789     . 0 0 "[    .]" 1 
       598 1  40 GLY H   1  41 ILE QG  5.000 . 5.800 5.032 4.756 5.344     . 0 0 "[    .]" 1 
       599 1  25 LEU H   1  41 ILE HA  5.000 . 5.800 4.111 3.749 4.635     . 0 0 "[    .]" 1 
       600 1  16 THR H   1  23 ILE MD  5.000 . 5.800 4.195 3.269 5.038     . 0 0 "[    .]" 1 
       601 1  83 GLU HA  1 107 TRP HZ2 3.600 . 4.400 4.382 4.173 4.685 0.285 2 0 "[    .]" 1 
       602 1  83 GLU QB  1 107 TRP HZ2 3.600 . 4.400 1.887 1.787 2.020 0.113 3 0 "[    .]" 1 
       603 1  81 GLU QB  1 107 TRP HZ2 3.600 . 4.400 4.564 4.426 4.689 0.289 1 0 "[    .]" 1 
       604 1  81 GLU QG  1 107 TRP HZ2 3.000 . 3.500 3.484 3.273 3.679 0.179 4 0 "[    .]" 1 
       605 1  32 LEU QD  1  41 ILE MD  2.600 . 3.000 1.945 1.729 2.219 0.171 4 0 "[    .]" 1 
       606 1  32 LEU QD  1  41 ILE MG  2.600 . 3.000 2.874 2.327 3.222 0.222 4 0 "[    .]" 1 
       607 1  55 TRP H   1  55 TRP HD1 5.000 . 5.800 2.892 2.436 3.657     . 0 0 "[    .]" 1 
       608 1  27 GLY H   1  32 LEU QD  5.000 . 5.800 2.043 1.792 2.879 0.108 1 0 "[    .]" 1 
       609 1  27 GLY H   1  32 LEU HG  5.000 . 5.800 3.568 1.824 5.236 0.076 4 0 "[    .]" 1 
       610 1  27 GLY H   1  32 LEU QB  5.000 . 5.800 3.741 3.152 5.299     . 0 0 "[    .]" 1 
       611 1  75 GLU HA  1  77 ASP H   5.000 . 5.800 4.052 3.594 4.224     . 0 0 "[    .]" 1 
       612 1  75 GLU QB  1  77 ASP H   5.000 . 5.800 2.985 2.145 4.890     . 0 0 "[    .]" 1 
       613 1  75 GLU QG  1  77 ASP H   3.600 . 4.400 2.767 1.923 4.446 0.046 2 0 "[    .]" 1 
       614 1  75 GLU H   1  77 ASP H   5.000 . 5.800 4.708 4.256 5.265     . 0 0 "[    .]" 1 
       615 1  76 SER H   1  79 SER H   5.000 . 5.800 5.776 5.583 5.852 0.052 3 0 "[    .]" 1 
       616 1  76 SER H   1  78 ASP H   5.000 . 5.800 4.401 3.931 4.929     . 0 0 "[    .]" 1 
       617 1  11 PHE H   1  59 VAL H   5.000 . 5.800 4.472 4.246 4.679     . 0 0 "[    .]" 1 
       618 1  36 GLU H   1  39 ASP QB  5.000 . 5.800 5.710 5.282 5.854 0.054 4 0 "[    .]" 1 
       619 1  29 ILE HA  1  30 SER HA  5.000 . 5.800 4.246 4.204 4.268     . 0 0 "[    .]" 1 
       620 1  29 ILE HA  1  32 LEU HA  5.000 . 5.800 6.322 6.032 6.507 0.707 4 3 "[ *-+.]" 1 
       621 1  25 LEU H   1  41 ILE HB  3.600 . 4.400 3.533 3.074 3.967     . 0 0 "[    .]" 1 
       622 1  22 ASN H   1  74 ILE MD  3.000 . 3.500 3.876 3.827 3.964 0.464 2 0 "[    .]" 1 
       623 1  13 LEU QD  1 108 ARG H   5.000 . 5.800 4.770 4.657 4.982     . 0 0 "[    .]" 1 
       624 1  48 TYR QD  1  52 ASP HA  5.000 . 5.800 4.037 3.482 4.764     . 0 0 "[    .]" 1 
       625 1  47 LYS QB  1  54 LEU QD  5.000 . 5.800 4.601 4.012 5.089     . 0 0 "[    .]" 1 
       626 1  47 LYS QG  1  54 LEU QD  5.000 . 5.800 4.579 3.429 5.257     . 0 0 "[    .]" 1 
       627 1  47 LYS QD  1  54 LEU QD  5.000 . 5.800 4.467 2.862 5.838 0.038 4 0 "[    .]" 1 
       628 1  48 TYR QD  1  53 PRO QD  2.600 . 3.000 2.347 1.711 3.122 0.189 4 0 "[    .]" 1 
       629 1  48 TYR QD  1  53 PRO QG  5.000 . 5.800 1.986 1.646 2.600 0.254 5 0 "[    .]" 1 
       630 1  53 PRO QD  1  55 TRP HD1 5.000 . 5.800 5.787 5.467 6.139 0.339 2 0 "[    .]" 1 
       631 1  90 TYR QD  1  92 VAL QG  5.000 . 5.800 1.832 1.739 2.004 0.161 2 0 "[    .]" 1 
       632 1  90 TYR QE  1  92 VAL QG  5.000 . 5.800 2.046 1.754 2.185 0.146 5 0 "[    .]" 1 
       633 1  53 PRO QD  1  54 LEU H   5.000 . 5.800 2.962 2.468 3.703     . 0 0 "[    .]" 1 
       634 1  53 PRO QG  1  54 LEU H   5.000 . 5.800 3.146 2.704 3.662     . 0 0 "[    .]" 1 
       635 1  90 TYR QD  1 101 ALA MB  5.000 . 5.800 4.194 4.026 4.447     . 0 0 "[    .]" 1 
       636 1  90 TYR QE  1 101 ALA MB  5.000 . 5.800 2.184 1.901 2.439     . 0 0 "[    .]" 1 
       637 1  77 ASP H   1  79 SER H   5.000 . 5.800 4.688 4.252 5.309     . 0 0 "[    .]" 1 
       638 1  16 THR MG  1  53 PRO QG  5.000 . 5.800 5.571 4.723 5.998 0.198 4 0 "[    .]" 1 
       639 1  16 THR MG  1  53 PRO QB  5.000 . 5.800 4.004 3.235 4.416     . 0 0 "[    .]" 1 
       640 1  16 THR HA  1  53 PRO QG  5.000 . 5.800 3.940 3.107 4.357     . 0 0 "[    .]" 1 
       641 1  16 THR HA  1  53 PRO QB  5.000 . 5.800 2.143 1.773 2.417 0.127 5 0 "[    .]" 1 
       642 1  17 THR H   1  54 LEU QD  5.000 . 5.800 6.236 6.030 6.399 0.599 5 2 "[ -  +]" 1 
       643 1  53 PRO QB  1  55 TRP HE1 3.600 . 4.400 3.777 3.351 4.326     . 0 0 "[    .]" 1 
       644 1  53 PRO QG  1  55 TRP HE1 5.000 . 5.800 5.314 4.954 5.846 0.046 1 0 "[    .]" 1 
       645 1  17 THR H   1  53 PRO QB  5.000 . 5.800 2.274 1.647 3.665 0.253 4 0 "[    .]" 1 
       646 1  17 THR H   1  53 PRO QG  5.000 . 5.800 3.791 3.334 4.408     . 0 0 "[    .]" 1 
       647 1  83 GLU QB  1  86 PRO QD  5.000 . 5.800 3.831 2.992 5.513     . 0 0 "[    .]" 1 
       648 1  52 ASP H   1  53 PRO QD  5.000 . 5.800 2.288 1.634 2.792 0.266 5 0 "[    .]" 1 
       649 1  45 ALA MB  1  48 TYR QD  3.000 . 3.500 2.530 1.815 3.647 0.147 1 0 "[    .]" 1 
       650 1  48 TYR QD  1  54 LEU QD  3.000 . 3.500 2.532 1.934 3.500     . 0 0 "[    .]" 1 
       651 1  29 ILE MG  1  32 LEU H   5.000 . 5.800 2.609 1.830 3.364 0.070 4 0 "[    .]" 1 
       652 1  29 ILE MD  1  32 LEU H   5.000 . 5.800 4.158 3.784 4.648     . 0 0 "[    .]" 1 
       653 1  33 GLY H   1  39 ASP QB  5.000 . 5.800 2.257 1.899 2.585 0.001 5 0 "[    .]" 1 
       654 1  75 GLU H   1  80 VAL QG  5.000 . 5.800 3.841 3.445 4.434     . 0 0 "[    .]" 1 
       655 1  15 ALA H   1  53 PRO QB  5.000 . 5.800 4.677 3.259 5.372     . 0 0 "[    .]" 1 
       656 1  17 THR H   1  48 TYR QD  5.000 . 5.800 5.702 5.078 6.100 0.300 3 0 "[    .]" 1 
       657 1  30 SER HA  1  34 ASP H   5.000 . 5.800 6.063 5.896 6.241 0.441 3 0 "[    .]" 1 
       658 1  92 VAL MG2 1  99 SER HA  5.000 . 5.800 5.310 4.778 5.765     . 0 0 "[    .]" 1 
       659 1  83 GLU QB  1 107 TRP HH2 5.000 . 5.800 2.351 1.817 3.743 0.083 1 0 "[    .]" 1 
       660 1  83 GLU QB  1 107 TRP HD1 5.000 . 5.800 5.768 5.402 5.991 0.191 4 0 "[    .]" 1 
       661 1  64 GLY QA  1  93 PRO HA  5.000 . 5.800 3.678 2.887 4.194     . 0 0 "[    .]" 1 
       662 1   1 CYS QB  1   2 THR H   5.000 . 5.800 3.339 1.899 4.021 0.001 5 0 "[    .]" 1 
       663 1   1 CYS QB  1   3 THR H   5.000 . 5.800 4.931 3.603 5.809 0.009 4 0 "[    .]" 1 
       664 1   7 VAL H   1  62 PRO HA  5.000 . 5.800 2.904 2.570 3.904     . 0 0 "[    .]" 1 
       665 1  31 GLN QE  1  59 VAL QG  5.000 . 5.800 3.350 2.368 4.128     . 0 0 "[    .]" 1 
       666 1  86 PRO QD  1 108 ARG H   5.000 . 5.800 5.993 5.840 6.055 0.255 1 0 "[    .]" 1 
       667 1  86 PRO QG  1 108 ARG H   5.000 . 5.800 5.483 5.198 5.802 0.002 1 0 "[    .]" 1 
       668 1  19 TYR QD  1  53 PRO QG  5.000 . 5.800 4.667 2.257 5.950 0.150 5 0 "[    .]" 1 
       669 1  19 TYR QE  1  53 PRO QG  5.000 . 5.800 5.463 2.562 6.540 0.740 5 2 "[-   +]" 1 
       670 1  19 TYR H   1  76 SER QB  5.000 . 5.800 5.860 5.692 5.971 0.171 2 0 "[    .]" 1 
       671 1   6 ALA H   1  62 PRO QB  5.000 . 5.800 4.194 3.664 5.337     . 0 0 "[    .]" 1 
       672 1  75 GLU H   1  79 SER QB  5.000 . 5.800 3.699 1.998 4.542     . 0 0 "[    .]" 1 
       673 1  18 THR MG  1  78 ASP H   5.000 . 5.800 5.926 5.542 6.125 0.325 5 0 "[    .]" 1 
       674 1  21 GLU HA  1  75 GLU QB  5.000 . 5.800 4.614 1.882 5.928 0.128 5 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                    51
    _Distance_constraint_stats_list.Viol_total                    25.116
    _Distance_constraint_stats_list.Viol_max                      0.471
    _Distance_constraint_stats_list.Viol_rms                      0.0567
    _Distance_constraint_stats_list.Viol_average_all_restraints   0.0138
    _Distance_constraint_stats_list.Viol_average_violations_only  0.0985
    _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 0.159 0.047 3 0 "[    .]" 
       1   9 VAL 0.000 0.000 . 0 "[    .]" 
       1  10 THR 0.016 0.016 3 0 "[    .]" 
       1  11 PHE 0.000 0.000 . 0 "[    .]" 
       1  12 ASP 0.016 0.016 2 0 "[    .]" 
       1  13 LEU 0.237 0.133 2 0 "[    .]" 
       1  14 THR 0.084 0.052 4 0 "[    .]" 
       1  15 ALA 0.000 0.000 . 0 "[    .]" 
       1  22 ASN 0.035 0.035 2 0 "[    .]" 
       1  23 ILE 0.065 0.036 3 0 "[    .]" 
       1  24 TYR 0.351 0.114 2 0 "[    .]" 
       1  25 LEU 0.157 0.056 4 0 "[    .]" 
       1  26 VAL 0.122 0.122 5 0 "[    .]" 
       1  27 GLY 0.378 0.155 1 0 "[    .]" 
       1  28 SER 0.000 0.000 . 0 "[    .]" 
       1  29 ILE 0.000 0.000 . 0 "[    .]" 
       1  30 SER 2.186 0.471 3 0 "[    .]" 
       1  40 GLY 0.122 0.122 5 0 "[    .]" 
       1  41 ILE 0.075 0.056 4 0 "[    .]" 
       1  42 ALA 0.351 0.114 2 0 "[    .]" 
       1  43 LEU 0.000 0.000 . 0 "[    .]" 
       1  44 SER 0.049 0.049 2 0 "[    .]" 
       1  55 TRP 0.237 0.133 2 0 "[    .]" 
       1  56 TYR 0.065 0.049 2 0 "[    .]" 
       1  57 VAL 0.000 0.000 . 0 "[    .]" 
       1  58 THR 0.016 0.016 3 0 "[    .]" 
       1  59 VAL 0.000 0.000 . 0 "[    .]" 
       1  60 THR 0.159 0.047 3 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 0.232 0.219 5 0 "[    .]" 
       1  67 PHE 2.484 0.471 3 0 "[    .]" 
       1  68 GLU 0.019 0.013 3 0 "[    .]" 
       1  69 TYR 0.242 0.155 1 0 "[    .]" 
       1  70 LYS 0.136 0.136 2 0 "[    .]" 
       1  71 PHE 0.053 0.053 5 0 "[    .]" 
       1  72 ILE 0.584 0.142 5 0 "[    .]" 
       1  73 ARG 0.065 0.035 4 0 "[    .]" 
       1  74 ILE 0.100 0.036 3 0 "[    .]" 
       1  75 GLU 0.000 0.000 . 0 "[    .]" 
       1  81 GLU 0.065 0.035 4 0 "[    .]" 
       1  82 TRP 0.475 0.142 5 0 "[    .]" 
       1  83 GLU 0.081 0.066 1 0 "[    .]" 
       1  88 ARG 0.000 0.000 . 0 "[    .]" 
       1  89 GLU 0.299 0.125 4 0 "[    .]" 
       1  90 TYR 0.019 0.013 3 0 "[    .]" 
       1  91 THR 0.232 0.219 5 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 0.084 0.052 4 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 3.649 2.798 3.896     . 0 0 "[    .]" 2 
        2 1  8 ALA HA 1  61 LEU H  5.000 . 5.800 3.727 3.506 3.940     . 0 0 "[    .]" 2 
        3 1  8 ALA HA 1  60 THR HA 5.000 . 5.800 1.941 1.853 2.264 0.047 3 0 "[    .]" 2 
        4 1  9 VAL H  1  60 THR HA 3.600 . 4.400 3.208 3.092 3.410     . 0 0 "[    .]" 2 
        5 1  9 VAL H  1  59 VAL H  5.000 . 5.800 3.600 3.365 3.704     . 0 0 "[    .]" 2 
        6 1 10 THR HA 1  59 VAL H  5.000 . 5.800 3.702 3.449 3.852     . 0 0 "[    .]" 2 
        7 1 10 THR HA 1  58 THR HA 5.000 . 5.800 2.168 1.884 2.565 0.016 3 0 "[    .]" 2 
        8 1 11 PHE H  1  58 THR HA 3.600 . 4.400 3.472 3.315 3.590     . 0 0 "[    .]" 2 
        9 1 11 PHE H  1  57 VAL H  3.600 . 4.400 3.713 3.573 3.783     . 0 0 "[    .]" 2 
       10 1 12 ASP HA 1  57 VAL H  5.000 . 5.800 3.953 3.689 4.155     . 0 0 "[    .]" 2 
       11 1 12 ASP HA 1  56 TYR HA 3.600 . 4.400 2.238 1.884 2.665 0.016 2 0 "[    .]" 2 
       12 1 13 LEU H  1  56 TYR HA 3.600 . 4.400 3.275 2.704 4.050     . 0 0 "[    .]" 2 
       13 1 13 LEU H  1  55 TRP H  5.000 . 5.800 5.587 5.041 5.933 0.133 2 0 "[    .]" 2 
       14 1 14 THR HA 1  55 TRP H  5.000 . 5.800 5.114 4.999 5.333     . 0 0 "[    .]" 2 
       15 1 15 ALA H  1  55 TRP H  5.000 . 5.800 4.630 4.294 5.040     . 0 0 "[    .]" 2 
       16 1  8 ALA H  1 100 THR HA 5.000 . 5.800 2.977 2.491 3.153     . 0 0 "[    .]" 2 
       17 1  9 VAL HA 1 101 ALA H  5.000 . 5.800 2.374 2.124 2.585     . 0 0 "[    .]" 2 
       18 1  9 VAL HA 1 102 THR HA 5.000 . 5.800 4.151 4.013 4.431     . 0 0 "[    .]" 2 
       19 1 10 THR H  1 101 ALA H  5.000 . 5.800 4.022 3.655 4.245     . 0 0 "[    .]" 2 
       20 1 10 THR H  1 102 THR HA 3.600 . 4.400 2.598 2.543 2.724     . 0 0 "[    .]" 2 
       21 1 10 THR H  1 103 VAL H  5.000 . 5.800 4.196 4.117 4.256     . 0 0 "[    .]" 2 
       22 1 11 PHE HA 1 103 VAL H  5.000 . 5.800 2.900 2.742 2.996     . 0 0 "[    .]" 2 
       23 1 12 ASP H  1 103 VAL H  5.000 . 5.800 4.510 4.417 4.606     . 0 0 "[    .]" 2 
       24 1 12 ASP H  1 104 THR HA 5.000 . 5.800 2.255 1.914 2.646     . 0 0 "[    .]" 2 
       25 1 12 ASP H  1 105 ASP H  5.000 . 5.800 3.143 2.840 3.488     . 0 0 "[    .]" 2 
       26 1 13 LEU HA 1 105 ASP H  5.000 . 5.800 3.503 3.087 3.933     . 0 0 "[    .]" 2 
       27 1 13 LEU HA 1 106 THR HA 5.000 . 5.800 2.395 2.153 2.662     . 0 0 "[    .]" 2 
       28 1 14 THR H  1 106 THR HA 5.000 . 5.800 2.036 1.848 2.228 0.052 4 0 "[    .]" 2 
       29 1 14 THR H  1 107 TRP H  5.000 . 5.800 3.320 3.161 3.572     . 0 0 "[    .]" 2 
       30 1 15 ALA HA 1 107 TRP H  5.000 . 5.800 4.015 3.666 4.294     . 0 0 "[    .]" 2 
       31 1 23 ILE H  1  43 LEU H  5.000 . 5.800 3.165 3.052 3.424     . 0 0 "[    .]" 2 
       32 1 24 TYR HA 1  43 LEU H  5.000 . 5.800 3.099 2.883 3.438     . 0 0 "[    .]" 2 
       33 1 24 TYR HA 1  42 ALA HA 5.000 . 5.800 2.234 1.786 3.920 0.114 2 0 "[    .]" 2 
       34 1 25 LEU H  1  43 LEU H  5.000 . 5.800 5.247 5.036 5.416     . 0 0 "[    .]" 2 
       35 1 25 LEU H  1  42 ALA HA 3.600 . 4.400 3.653 3.472 4.122     . 0 0 "[    .]" 2 
       36 1 25 LEU H  1  41 ILE H  5.000 . 5.800 2.082 1.844 2.677 0.056 4 0 "[    .]" 2 
       37 1 26 VAL HA 1  41 ILE H  5.000 . 5.800 3.538 3.414 3.820     . 0 0 "[    .]" 2 
       38 1 26 VAL HA 1  40 GLY QA 3.600 . 4.400 2.107 1.778 2.552 0.122 5 0 "[    .]" 2 
       39 1 22 ASN H  1  75 GLU HA 5.000 . 5.800 4.086 3.556 4.898     . 0 0 "[    .]" 2 
       40 1 22 ASN H  1  74 ILE H  3.600 . 4.400 3.871 1.979 4.435 0.035 2 0 "[    .]" 2 
       41 1 23 ILE HA 1  74 ILE H  5.000 . 5.800 2.301 1.864 3.877 0.036 3 0 "[    .]" 2 
       42 1 23 ILE HA 1  73 ARG HA 5.000 . 5.800 2.233 1.903 3.162     . 0 0 "[    .]" 2 
       43 1 24 TYR H  1  73 ARG HA 5.000 . 5.800 2.884 2.505 3.725     . 0 0 "[    .]" 2 
       44 1 24 TYR H  1  72 ILE H  5.000 . 5.800 3.781 2.864 4.252     . 0 0 "[    .]" 2 
       45 1 25 LEU HA 1  72 ILE H  5.000 . 5.800 2.869 1.872 4.044 0.028 5 0 "[    .]" 2 
       46 1 25 LEU HA 1  71 PHE HA 5.000 . 5.800 2.272 1.847 2.542 0.053 5 0 "[    .]" 2 
       47 1 26 VAL H  1  71 PHE HA 5.000 . 5.800 2.734 2.245 2.957     . 0 0 "[    .]" 2 
       48 1 26 VAL H  1  70 LYS H  5.000 . 5.800 4.793 4.249 5.225     . 0 0 "[    .]" 2 
       49 1 27 GLY QA 1  70 LYS H  5.000 . 5.800 2.023 1.764 2.188 0.136 2 0 "[    .]" 2 
       50 1 27 GLY QA 1  69 TYR HA 5.000 . 5.800 1.976 1.745 2.248 0.155 1 0 "[    .]" 2 
       51 1 28 SER H  1  69 TYR HA 5.000 . 5.800 3.412 2.495 3.831     . 0 0 "[    .]" 2 
       52 1 28 SER H  1  68 GLU H  5.000 . 5.800 2.646 2.082 3.738     . 0 0 "[    .]" 2 
       53 1 29 ILE HA 1  68 GLU H  5.000 . 5.800 4.824 4.460 4.966     . 0 0 "[    .]" 2 
       54 1 29 ILE HA 1  67 PHE HA 5.000 . 5.800 4.361 4.155 4.754     . 0 0 "[    .]" 2 
       55 1 30 SER H  1  67 PHE HA 5.000 . 5.800 6.237 6.213 6.271 0.471 3 0 "[    .]" 2 
       56 1 44 SER H  1  56 TYR H  5.000 . 5.800 2.667 1.851 3.351 0.049 2 0 "[    .]" 2 
       57 1 44 SER H  1  57 VAL HA 3.600 . 4.400 4.014 3.875 4.082     . 0 0 "[    .]" 2 
       58 1 74 ILE HA 1  81 GLU H  3.600 . 4.400 3.590 3.162 4.327     . 0 0 "[    .]" 2 
       59 1 73 ARG H  1  81 GLU H  5.000 . 5.800 2.519 1.865 3.238 0.035 4 0 "[    .]" 2 
       60 1 73 ARG H  1  82 TRP HA 5.000 . 5.800 3.367 3.046 3.635     . 0 0 "[    .]" 2 
       61 1 72 ILE HA 1  82 TRP HA 5.000 . 5.800 1.805 1.758 1.862 0.142 5 0 "[    .]" 2 
       62 1 72 ILE HA 1  83 GLU H  5.000 . 5.800 2.170 1.834 2.642 0.066 1 0 "[    .]" 2 
       63 1 71 PHE H  1  83 GLU H  5.000 . 5.800 4.730 4.339 5.054     . 0 0 "[    .]" 2 
       64 1 69 TYR H  1  88 ARG H  5.000 . 5.800 3.081 2.933 3.222     . 0 0 "[    .]" 2 
       65 1 69 TYR H  1  89 GLU HA 5.000 . 5.800 3.670 3.417 3.899     . 0 0 "[    .]" 2 
       66 1 68 GLU HA 1  89 GLU HA 3.600 . 4.400 2.735 2.595 2.830     . 0 0 "[    .]" 2 
       67 1 68 GLU HA 1  90 TYR H  3.600 . 4.400 4.319 4.151 4.413 0.013 3 0 "[    .]" 2 
       68 1 67 PHE H  1  89 GLU HA 3.600 . 4.400 4.459 4.396 4.525 0.125 4 0 "[    .]" 2 
       69 1 67 PHE H  1  90 TYR H  5.000 . 5.800 3.741 2.403 4.179     . 0 0 "[    .]" 2 
       70 1 67 PHE H  1  91 THR HA 5.000 . 5.800 3.099 2.565 3.701     . 0 0 "[    .]" 2 
       71 1 66 SER HA 1  91 THR HA 3.000 . 3.500 2.385 1.892 3.719 0.219 5 0 "[    .]" 2 
       72 1 66 SER HA 1  92 VAL H  5.000 . 5.800 3.450 2.959 3.905     . 0 0 "[    .]" 2 
       73 1 65 GLU H  1  92 VAL H  5.000 . 5.800 3.749 3.090 4.101     . 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              13
    _Distance_constraint_stats_list.Viol_count                    25
    _Distance_constraint_stats_list.Viol_total                    40.283
    _Distance_constraint_stats_list.Viol_max                      0.795
    _Distance_constraint_stats_list.Viol_rms                      0.2232
    _Distance_constraint_stats_list.Viol_average_all_restraints   0.1239
    _Distance_constraint_stats_list.Viol_average_violations_only  0.3223
    _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 0.340 0.242 5 0 "[    .]" 
       1  11 PHE 0.000 0.000 . 0 "[    .]" 
       1  16 THR 0.000 0.000 . 0 "[    .]" 
       1  23 ILE 3.427 0.778 1 4 "[+ -**]" 
       1  24 TYR 0.321 0.141 1 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 2.713 0.795 2 1 "[ +  .]" 
       1  36 GLU 0.000 0.000 . 0 "[    .]" 
       1  39 ASP 0.000 0.000 . 0 "[    .]" 
       1  43 LEU 1.256 0.336 1 0 "[    .]" 
       1  47 LYS 1.256 0.336 1 0 "[    .]" 
       1  56 TYR 1.256 0.336 1 0 "[    .]" 
       1  72 ILE 0.321 0.141 1 0 "[    .]" 
       1  73 ARG 0.227 0.213 4 0 "[    .]" 
       1  74 ILE 0.548 0.213 4 0 "[    .]" 
       1  82 TRP 2.713 0.795 2 1 "[ +  .]" 
       1  84 SER 2.713 0.795 2 1 "[ +  .]" 
       1  90 TYR 0.340 0.242 5 0 "[    .]" 
       1 104 THR 0.340 0.242 5 0 "[    .]" 
       1 106 THR 3.200 0.778 1 4 "[+ -**]" 
       1 107 TRP 3.200 0.778 1 4 "[+ -**]" 
    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 5.064 4.694 5.345     . 0 0 "[    .]" 3 
        2 1 11 PHE QE 1  29 ILE MD  5.000 . 5.800 3.795 3.506 4.018     . 0 0 "[    .]" 3 
        3 1 11 PHE HZ 1  29 ILE MD  5.000 . 5.800 3.695 3.424 3.899     . 0 0 "[    .]" 3 
        4 1 16 THR HA 1  23 ILE MD  5.000 . 5.800 3.439 2.796 3.693     . 0 0 "[    .]" 3 
        5 1 23 ILE MD 1  73 ARG HA  3.000 . 3.500 3.515 3.358 3.713 0.213 4 0 "[    .]" 3 
        6 1 24 TYR QD 1  72 ILE MD  2.600 . 3.000 3.051 2.934 3.141 0.141 1 0 "[    .]" 3 
        7 1 28 SER H  1  29 ILE MD  3.600 . 4.400 3.620 3.494 3.735     . 0 0 "[    .]" 3 
        8 1 43 LEU HA 1  56 TYR QD  3.000 . 3.500 3.331 3.071 3.522 0.022 1 0 "[    .]" 3 
        9 1 43 LEU HA 1  56 TYR QE  3.000 . 3.500 3.743 3.600 3.836 0.336 1 0 "[    .]" 3 
       10 1 26 VAL HA 1  36 GLU H   5.000 . 5.800 5.038 4.520 5.271     . 0 0 "[    .]" 3 
       11 1 35 TRP QB 1  82 TRP HD1 5.000 . 5.800 6.343 6.265 6.595 0.795 2 1 "[ +  .]" 3 
       12 1 23 ILE HA 1 107 TRP HD1 5.000 . 5.800 6.440 6.274 6.578 0.778 1 4 "[+ -**]" 3 
       13 1  7 VAL HA 1  90 TYR QE  5.000 . 5.800 5.673 5.336 6.042 0.242 5 0 "[    .]" 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                    150
    _Distance_constraint_stats_list.Viol_total                    86.110
    _Distance_constraint_stats_list.Viol_max                      0.401
    _Distance_constraint_stats_list.Viol_rms                      0.0767
    _Distance_constraint_stats_list.Viol_average_all_restraints   0.0374
    _Distance_constraint_stats_list.Viol_average_violations_only  0.1148
    _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 0.140 0.057 4 0 "[    .]" 
       1   7 VAL 0.000 0.000 . 0 "[    .]" 
       1   8 ALA 1.096 0.213 4 0 "[    .]" 
       1   9 VAL 0.395 0.106 1 0 "[    .]" 
       1  10 THR 0.000 0.000 . 0 "[    .]" 
       1  11 PHE 0.856 0.278 4 0 "[    .]" 
       1  12 ASP 0.217 0.079 5 0 "[    .]" 
       1  13 LEU 0.073 0.051 3 0 "[    .]" 
       1  14 THR 1.568 0.354 2 0 "[    .]" 
       1  15 ALA 0.731 0.357 3 0 "[    .]" 
       1  22 ASN 0.088 0.044 3 0 "[    .]" 
       1  23 ILE 1.864 0.401 4 0 "[    .]" 
       1  24 TYR 0.329 0.200 4 0 "[    .]" 
       1  25 LEU 0.535 0.244 4 0 "[    .]" 
       1  26 VAL 0.635 0.206 1 0 "[    .]" 
       1  28 SER 1.227 0.260 5 0 "[    .]" 
       1  29 ILE 1.193 0.305 1 0 "[    .]" 
       1  32 LEU 1.193 0.305 1 0 "[    .]" 
       1  33 GLY 0.357 0.172 2 0 "[    .]" 
       1  39 ASP 0.357 0.172 2 0 "[    .]" 
       1  41 ILE 0.535 0.244 4 0 "[    .]" 
       1  43 LEU 1.864 0.401 4 0 "[    .]" 
       1  44 SER 1.097 0.288 4 0 "[    .]" 
       1  52 ASP 1.133 0.357 4 0 "[    .]" 
       1  53 PRO 0.731 0.357 3 0 "[    .]" 
       1  55 TRP 1.206 0.357 4 0 "[    .]" 
       1  56 TYR 1.097 0.288 4 0 "[    .]" 
       1  57 VAL 0.856 0.278 4 0 "[    .]" 
       1  59 VAL 0.395 0.106 1 0 "[    .]" 
       1  61 LEU 0.000 0.000 . 0 "[    .]" 
       1  63 ALA 0.140 0.057 4 0 "[    .]" 
       1  65 GLU 0.365 0.121 1 0 "[    .]" 
       1  67 PHE 1.583 0.332 5 0 "[    .]" 
       1  68 GLU 1.227 0.260 5 0 "[    .]" 
       1  69 TYR 0.119 0.055 5 0 "[    .]" 
       1  70 LYS 0.635 0.206 1 0 "[    .]" 
       1  71 PHE 1.034 0.204 2 0 "[    .]" 
       1  72 ILE 0.329 0.200 4 0 "[    .]" 
       1  73 ARG 0.172 0.081 5 0 "[    .]" 
       1  74 ILE 0.088 0.044 3 0 "[    .]" 
       1  75 GLU 0.414 0.278 4 0 "[    .]" 
       1  79 SER 0.414 0.278 4 0 "[    .]" 
       1  81 GLU 0.172 0.081 5 0 "[    .]" 
       1  83 GLU 1.034 0.204 2 0 "[    .]" 
       1  88 ARG 0.119 0.055 5 0 "[    .]" 
       1  90 TYR 1.583 0.332 5 0 "[    .]" 
       1  92 VAL 0.365 0.121 1 0 "[    .]" 
       1  99 SER 0.208 0.149 2 0 "[    .]" 
       1 101 ALA 0.888 0.213 4 0 "[    .]" 
       1 103 VAL 0.217 0.079 5 0 "[    .]" 
       1 105 ASP 1.568 0.354 2 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 3.201 3.017 3.347     . 0 0 "[    .]" 4 
        2 1  5 THR O 1  63 ALA H 2.300     . 2.500 2.528 2.500 2.557 0.057 4 0 "[    .]" 4 
        3 1  7 VAL N 1  61 LEU O 3.300 2.500 3.500 2.922 2.554 3.104     . 0 0 "[    .]" 4 
        4 1  7 VAL H 1  61 LEU O 2.300     . 2.500 2.218 2.180 2.269     . 0 0 "[    .]" 4 
        5 1  7 VAL O 1  61 LEU N 3.300 2.500 3.500 2.854 2.770 3.007     . 0 0 "[    .]" 4 
        6 1  7 VAL O 1  61 LEU H 2.300     . 2.500 2.293 2.152 2.475     . 0 0 "[    .]" 4 
        7 1  9 VAL N 1  59 VAL O 3.300 2.500 3.500 3.048 2.938 3.198     . 0 0 "[    .]" 4 
        8 1  9 VAL H 1  59 VAL O 2.300     . 2.500 2.279 2.162 2.513 0.013 5 0 "[    .]" 4 
        9 1  9 VAL O 1  59 VAL N 3.300 2.500 3.500 3.389 3.269 3.451     . 0 0 "[    .]" 4 
       10 1  9 VAL O 1  59 VAL H 2.300     . 2.500 2.577 2.546 2.606 0.106 1 0 "[    .]" 4 
       11 1 11 PHE N 1  57 VAL O 3.300 2.500 3.500 3.075 2.899 3.326     . 0 0 "[    .]" 4 
       12 1 11 PHE H 1  57 VAL O 2.300     . 2.500 2.257 2.170 2.421     . 0 0 "[    .]" 4 
       13 1 11 PHE O 1  57 VAL N 3.300 2.500 3.500 2.934 2.700 3.147     . 0 0 "[    .]" 4 
       14 1 11 PHE O 1  57 VAL H 2.300     . 2.500 2.671 2.537 2.778 0.278 4 0 "[    .]" 4 
       15 1 13 LEU N 1  55 TRP O 3.300 2.500 3.500 3.058 2.722 3.516 0.016 3 0 "[    .]" 4 
       16 1 13 LEU H 1  55 TRP O 2.300     . 2.500 2.302 2.134 2.551 0.051 3 0 "[    .]" 4 
       17 1 52 ASP O 1  55 TRP N 3.300 2.500 3.500 3.444 3.206 3.761 0.261 4 0 "[    .]" 4 
       18 1 52 ASP O 1  55 TRP H 2.300     . 2.500 2.658 2.464 2.857 0.357 4 0 "[    .]" 4 
       19 1 15 ALA N 1  53 PRO O 3.300 2.500 3.500 3.257 2.443 3.535 0.057 5 0 "[    .]" 4 
       20 1 15 ALA H 1  53 PRO O 2.300     . 2.500 2.486 1.813 2.857 0.357 3 0 "[    .]" 4 
       21 1  8 ALA N 1  99 SER O 3.300 2.500 3.500 3.084 2.917 3.217     . 0 0 "[    .]" 4 
       22 1  8 ALA H 1  99 SER O 2.300     . 2.500 2.410 2.168 2.649 0.149 2 0 "[    .]" 4 
       23 1  8 ALA O 1 101 ALA N 3.300 2.500 3.500 3.276 3.192 3.391     . 0 0 "[    .]" 4 
       24 1  8 ALA O 1 101 ALA H 2.300     . 2.500 2.678 2.664 2.713 0.213 4 0 "[    .]" 4 
       25 1 10 THR N 1 101 ALA O 3.300 2.500 3.500 3.064 3.026 3.122     . 0 0 "[    .]" 4 
       26 1 10 THR H 1 101 ALA O 2.300     . 2.500 2.141 2.124 2.157     . 0 0 "[    .]" 4 
       27 1 10 THR O 1 103 VAL N 3.300 2.500 3.500 2.787 2.687 2.854     . 0 0 "[    .]" 4 
       28 1 10 THR O 1 103 VAL H 2.300     . 2.500 2.165 2.141 2.181     . 0 0 "[    .]" 4 
       29 1 12 ASP N 1 103 VAL O 3.300 2.500 3.500 3.387 3.305 3.434     . 0 0 "[    .]" 4 
       30 1 12 ASP H 1 103 VAL O 2.300     . 2.500 2.536 2.464 2.579 0.079 5 0 "[    .]" 4 
       31 1 12 ASP O 1 105 ASP N 3.300 2.500 3.500 2.966 2.777 3.072     . 0 0 "[    .]" 4 
       32 1 12 ASP O 1 105 ASP H 2.300     . 2.500 2.257 2.133 2.453     . 0 0 "[    .]" 4 
       33 1 14 THR N 1 105 ASP O 3.300 2.500 3.500 3.567 3.476 3.655 0.155 2 0 "[    .]" 4 
       34 1 14 THR H 1 105 ASP O 2.300     . 2.500 2.742 2.627 2.854 0.354 2 0 "[    .]" 4 
       35 1 14 THR O 1 107 TRP N 3.300 2.500 3.500 2.905 2.791 3.083     . 0 0 "[    .]" 4 
       36 1 14 THR O 1 107 TRP H 2.300     . 2.500 2.107 2.050 2.161     . 0 0 "[    .]" 4 
       37 1 23 ILE O 1  43 LEU N 3.300 2.500 3.500 2.748 2.544 3.197     . 0 0 "[    .]" 4 
       38 1 23 ILE O 1  43 LEU H 2.300     . 2.500 2.215 2.125 2.489     . 0 0 "[    .]" 4 
       39 1 25 LEU N 1  41 ILE O 3.300 2.500 3.500 2.797 2.565 3.534 0.034 5 0 "[    .]" 4 
       40 1 25 LEU H 1  41 ILE O 2.300     . 2.500 2.302 2.079 2.616 0.116 5 0 "[    .]" 4 
       41 1 25 LEU O 1  41 ILE N 3.300 2.500 3.500 2.926 2.828 3.022     . 0 0 "[    .]" 4 
       42 1 25 LEU O 1  41 ILE H 2.300     . 2.500 2.577 2.523 2.744 0.244 4 0 "[    .]" 4 
       43 1 22 ASN N 1  74 ILE O 3.300 2.500 3.500 2.974 2.479 3.367 0.021 4 0 "[    .]" 4 
       44 1 22 ASN H 1  74 ILE O 2.300     . 2.500 2.346 2.154 2.523 0.023 5 0 "[    .]" 4 
       45 1 22 ASN O 1  74 ILE N 3.300 2.500 3.500 2.616 2.456 3.041 0.044 3 0 "[    .]" 4 
       46 1 22 ASN O 1  74 ILE H 2.300     . 2.500 2.054 1.990 2.196     . 0 0 "[    .]" 4 
       47 1 24 TYR N 1  72 ILE O 3.300 2.500 3.500 2.808 2.512 3.212     . 0 0 "[    .]" 4 
       48 1 24 TYR H 1  72 ILE O 2.300     . 2.500 2.097 1.964 2.269     . 0 0 "[    .]" 4 
       49 1 24 TYR O 1  72 ILE N 3.300 2.500 3.500 3.227 2.737 3.570 0.070 4 0 "[    .]" 4 
       50 1 24 TYR O 1  72 ILE H 2.300     . 2.500 2.330 1.871 2.700 0.200 4 0 "[    .]" 4 
       51 1 26 VAL N 1  70 LYS O 3.300 2.500 3.500 2.894 2.534 3.041     . 0 0 "[    .]" 4 
       52 1 26 VAL H 1  70 LYS O 2.300     . 2.500 2.558 2.189 2.706 0.206 1 0 "[    .]" 4 
       53 1 26 VAL O 1  70 LYS N 3.300 2.500 3.500 3.032 2.846 3.349     . 0 0 "[    .]" 4 
       54 1 26 VAL O 1  70 LYS H 2.300     . 2.500 2.362 2.198 2.533 0.033 5 0 "[    .]" 4 
       55 1 28 SER N 1  68 GLU O 3.300 2.500 3.500 2.805 2.620 3.013     . 0 0 "[    .]" 4 
       56 1 28 SER H 1  68 GLU O 2.300     . 2.500 2.124 1.993 2.260     . 0 0 "[    .]" 4 
       57 1 28 SER O 1  68 GLU N 3.300 2.500 3.500 3.565 3.454 3.670 0.170 5 0 "[    .]" 4 
       58 1 28 SER O 1  68 GLU H 2.300     . 2.500 2.671 2.597 2.760 0.260 5 0 "[    .]" 4 
       59 1 44 SER N 1  56 TYR O 3.300 2.500 3.500 3.302 3.226 3.408     . 0 0 "[    .]" 4 
       60 1 44 SER H 1  56 TYR O 2.300     . 2.500 2.588 2.501 2.662 0.162 1 0 "[    .]" 4 
       61 1 44 SER O 1  56 TYR N 3.300 2.500 3.500 3.112 2.427 3.571 0.073 3 0 "[    .]" 4 
       62 1 44 SER O 1  56 TYR H 2.300     . 2.500 2.441 2.032 2.788 0.288 4 0 "[    .]" 4 
       63 1 71 PHE N 1  83 GLU O 3.300 2.500 3.500 3.440 3.311 3.594 0.094 4 0 "[    .]" 4 
       64 1 71 PHE H 1  83 GLU O 2.300     . 2.500 2.661 2.585 2.704 0.204 2 0 "[    .]" 4 
       65 1 71 PHE O 1  83 GLU N 3.300 2.500 3.500 2.663 2.500 2.938 0.000 5 0 "[    .]" 4 
       66 1 71 PHE O 1  83 GLU H 2.300     . 2.500 2.329 2.174 2.568 0.068 4 0 "[    .]" 4 
       67 1 73 ARG N 1  81 GLU O 3.300 2.500 3.500 3.236 2.973 3.527 0.027 1 0 "[    .]" 4 
       68 1 73 ARG H 1  81 GLU O 2.300     . 2.500 2.322 2.085 2.581 0.081 5 0 "[    .]" 4 
       69 1 73 ARG O 1  81 GLU N 3.300 2.500 3.500 3.004 2.797 3.153     . 0 0 "[    .]" 4 
       70 1 73 ARG O 1  81 GLU H 2.300     . 2.500 2.250 2.147 2.427     . 0 0 "[    .]" 4 
       71 1 65 GLU N 1  92 VAL O 3.300 2.500 3.500 2.631 2.495 2.785 0.005 1 0 "[    .]" 4 
       72 1 65 GLU H 1  92 VAL O 2.300     . 2.500 2.513 2.248 2.621 0.121 1 0 "[    .]" 4 
       73 1 65 GLU O 1  92 VAL N 3.300 2.500 3.500 2.769 2.515 2.920     . 0 0 "[    .]" 4 
       74 1 65 GLU O 1  92 VAL H 2.300     . 2.500 2.407 2.254 2.535 0.035 2 0 "[    .]" 4 
       75 1 67 PHE N 1  90 TYR O 3.300 2.500 3.500 3.323 2.985 3.795 0.295 5 0 "[    .]" 4 
       76 1 67 PHE H 1  90 TYR O 2.300     . 2.500 2.452 2.115 2.832 0.332 5 0 "[    .]" 4 
       77 1 67 PHE O 1  90 TYR N 3.300 2.500 3.500 3.182 3.057 3.341     . 0 0 "[    .]" 4 
       78 1 67 PHE O 1  90 TYR H 2.300     . 2.500 2.656 2.455 2.712 0.212 2 0 "[    .]" 4 
       79 1 69 TYR N 1  88 ARG O 3.300 2.500 3.500 2.874 2.766 3.014     . 0 0 "[    .]" 4 
       80 1 69 TYR H 1  88 ARG O 2.300     . 2.500 2.388 2.203 2.555 0.055 5 0 "[    .]" 4 
       81 1 69 TYR O 1  88 ARG N 3.300 2.500 3.500 3.272 3.103 3.397     . 0 0 "[    .]" 4 
       82 1 69 TYR O 1  88 ARG H 2.300     . 2.500 2.453 2.202 2.524 0.024 5 0 "[    .]" 4 
       83 1 23 ILE N 1  43 LEU O 3.300 2.500 3.500 3.654 3.547 3.837 0.337 4 0 "[    .]" 4 
       84 1 23 ILE H 1  43 LEU O 2.300     . 2.500 2.719 2.604 2.901 0.401 4 0 "[    .]" 4 
       85 1 29 ILE N 1  32 LEU O 3.300 2.500 3.500 2.928 2.415 3.731 0.231 1 0 "[    .]" 4 
       86 1 29 ILE H 1  32 LEU O 2.300     . 2.500 2.206 1.859 2.805 0.305 1 0 "[    .]" 4 
       87 1 29 ILE O 1  32 LEU N 3.300 2.500 3.500 2.966 2.474 3.328 0.026 5 0 "[    .]" 4 
       88 1 29 ILE O 1  32 LEU H 2.300     . 2.500 2.492 2.126 2.757 0.257 2 0 "[    .]" 4 
       89 1 33 GLY N 1  39 ASP O 3.300 2.500 3.500 3.002 2.672 3.178     . 0 0 "[    .]" 4 
       90 1 33 GLY H 1  39 ASP O 2.300     . 2.500 2.571 2.510 2.672 0.172 2 0 "[    .]" 4 
       91 1 75 GLU N 1  79 SER O 3.300 2.500 3.500 3.144 2.747 3.608 0.108 4 0 "[    .]" 4 
       92 1 75 GLU H 1  79 SER O 2.300     . 2.500 2.349 2.121 2.778 0.278 4 0 "[    .]" 4 
    stop_

save_



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