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
468680 1a7i cing 4-filtered-FRED Wattos check violation distance


data_1a7i


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              446
    _Distance_constraint_stats_list.Viol_count                    36
    _Distance_constraint_stats_list.Viol_total                    3.666
    _Distance_constraint_stats_list.Viol_max                      0.285
    _Distance_constraint_stats_list.Viol_rms                      0.0346
    _Distance_constraint_stats_list.Viol_average_all_restraints   0.0082
    _Distance_constraint_stats_list.Viol_average_violations_only  0.1018
    _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  9 LYS 0.000 0.000 . 0 "[ ]" 
       1 10 CYS 0.068 0.068 1 0 "[ ]" 
       1 11 GLY 0.000 0.000 . 0 "[ ]" 
       1 12 ALA 0.177 0.177 1 0 "[ ]" 
       1 13 CYS 0.417 0.177 1 0 "[ ]" 
       1 14 GLY 0.106 0.071 1 0 "[ ]" 
       1 15 ARG 0.220 0.089 1 0 "[ ]" 
       1 16 THR 0.000 0.000 . 0 "[ ]" 
       1 17 VAL 0.560 0.285 1 0 "[ ]" 
       1 18 TYR 0.000 0.000 . 0 "[ ]" 
       1 20 ALA 0.056 0.056 1 0 "[ ]" 
       1 21 GLU 0.000 0.000 . 0 "[ ]" 
       1 22 GLU 0.000 0.000 . 0 "[ ]" 
       1 23 VAL 0.000 0.000 . 0 "[ ]" 
       1 24 GLN 0.009 0.009 1 0 "[ ]" 
       1 25 CYS 0.000 0.000 . 0 "[ ]" 
       1 27 GLY 0.000 0.000 . 0 "[ ]" 
       1 28 ARG 0.188 0.171 1 0 "[ ]" 
       1 29 SER 0.264 0.255 1 0 "[ ]" 
       1 30 PHE 0.215 0.215 1 0 "[ ]" 
       1 31 HIS 0.510 0.285 1 0 "[ ]" 
       1 32 ARG 0.417 0.215 1 0 "[ ]" 
       1 33 CYS 0.000 0.000 . 0 "[ ]" 
       1 34 CYS 0.000 0.000 . 0 "[ ]" 
       1 35 PHE 0.036 0.036 1 0 "[ ]" 
       1 36 LEU 0.309 0.177 1 0 "[ ]" 
       1 37 CYS 0.179 0.094 1 0 "[ ]" 
       1 38 MET 0.000 0.000 . 0 "[ ]" 
       1 39 VAL 0.120 0.094 1 0 "[ ]" 
       1 40 CYS 0.341 0.113 1 0 "[ ]" 
       1 41 ARG 0.197 0.110 1 0 "[ ]" 
       1 42 LYS 0.144 0.144 1 0 "[ ]" 
       1 43 ASN 0.000 0.000 . 0 "[ ]" 
       1 44 LEU 0.000 0.000 . 0 "[ ]" 
       1 45 ASP 0.051 0.051 1 0 "[ ]" 
       1 47 THR 0.000 0.000 . 0 "[ ]" 
       1 48 THR 0.126 0.126 1 0 "[ ]" 
       1 49 VAL 0.386 0.173 1 0 "[ ]" 
       1 50 ALA 0.000 0.000 . 0 "[ ]" 
       1 51 ILE 0.000 0.000 . 0 "[ ]" 
       1 52 HIS 0.000 0.000 . 0 "[ ]" 
       1 53 ASP 0.000 0.000 . 0 "[ ]" 
       1 54 ALA 0.000 0.000 . 0 "[ ]" 
       1 55 GLU 0.000 0.000 . 0 "[ ]" 
       1 56 VAL 0.000 0.000 . 0 "[ ]" 
       1 57 TYR 0.000 0.000 . 0 "[ ]" 
       1 58 CYS 0.437 0.144 1 0 "[ ]" 
       1 59 LYS 0.063 0.063 1 0 "[ ]" 
       1 60 SER 0.000 0.000 . 0 "[ ]" 
       1 61 CYS 0.134 0.113 1 0 "[ ]" 
       1 62 TYR 0.000 0.000 . 0 "[ ]" 
       1 63 GLY 0.000 0.000 . 0 "[ ]" 
       1 64 LYS 0.000 0.000 . 0 "[ ]" 
       1 65 LYS 0.000 0.000 . 0 "[ ]" 
       1 66 TYR 0.000 0.000 . 0 "[ ]" 
       1 67 GLY 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  9 LYS H   1  9 LYS QE  4.000 . 5.000 4.238 4.238 4.238     . 0 0 "[ ]" 1 
         2 1  9 LYS H   1  9 LYS QG  4.000 . 5.000 3.048 3.048 3.048     . 0 0 "[ ]" 1 
         3 1  9 LYS QB  1 10 CYS H   4.000 . 5.000 2.857 2.857 2.857     . 0 0 "[ ]" 1 
         4 1 10 CYS H   1 10 CYS HA  2.500 . 2.700 2.768 2.768 2.768 0.068 1 0 "[ ]" 1 
         5 1 10 CYS H   1 10 CYS HB3 3.000 . 3.300 2.008 2.008 2.008     . 0 0 "[ ]" 1 
         6 1 10 CYS H   1 11 GLY H   4.000 . 5.000 4.522 4.522 4.522     . 0 0 "[ ]" 1 
         7 1 10 CYS H   1 17 VAL H   4.000 . 6.000 3.965 3.965 3.965     . 0 0 "[ ]" 1 
         8 1 10 CYS H   1 17 VAL MG1 4.000 . 6.000 4.160 4.160 4.160     . 0 0 "[ ]" 1 
         9 1 10 CYS H   1 17 VAL MG2 4.000 . 5.000 2.866 2.866 2.866     . 0 0 "[ ]" 1 
        10 1 10 CYS HA  1 11 GLY H   2.500 . 2.700 2.395 2.395 2.395     . 0 0 "[ ]" 1 
        11 1 10 CYS HA  1 12 ALA H   4.000 . 5.000 4.109 4.109 4.109     . 0 0 "[ ]" 1 
        12 1 10 CYS HA  1 13 CYS H   4.000 . 6.000 5.710 5.710 5.710     . 0 0 "[ ]" 1 
        13 1 10 CYS HA  1 30 PHE HA  3.000 . 3.300 2.600 2.600 2.600     . 0 0 "[ ]" 1 
        14 1 10 CYS HB2 1 17 VAL MG1 4.000 . 5.000 2.719 2.719 2.719     . 0 0 "[ ]" 1 
        15 1 10 CYS HB2 1 17 VAL MG2 3.000 . 3.300 2.663 2.663 2.663     . 0 0 "[ ]" 1 
        16 1 10 CYS HB2 1 31 HIS HE1 3.000 . 3.300 2.863 2.863 2.863     . 0 0 "[ ]" 1 
        17 1 10 CYS HB3 1 11 GLY H   4.000 . 5.000 3.944 3.944 3.944     . 0 0 "[ ]" 1 
        18 1 10 CYS HB3 1 12 ALA H   4.000 . 5.000 3.743 3.743 3.743     . 0 0 "[ ]" 1 
        19 1 10 CYS HB3 1 13 CYS H   4.000 . 5.000 3.591 3.591 3.591     . 0 0 "[ ]" 1 
        20 1 10 CYS HB3 1 14 GLY H   4.000 . 5.000 2.052 2.052 2.052     . 0 0 "[ ]" 1 
        21 1 10 CYS HB3 1 15 ARG H   4.000 . 5.000 3.134 3.134 3.134     . 0 0 "[ ]" 1 
        22 1 11 GLY H   1 11 GLY HA2 3.000 . 3.300 2.869 2.869 2.869     . 0 0 "[ ]" 1 
        23 1 11 GLY H   1 11 GLY HA3 3.000 . 3.300 2.213 2.213 2.213     . 0 0 "[ ]" 1 
        24 1 11 GLY H   1 12 ALA H   4.000 . 5.000 2.415 2.415 2.415     . 0 0 "[ ]" 1 
        25 1 11 GLY H   1 12 ALA MB  4.000 . 6.000 4.073 4.073 4.073     . 0 0 "[ ]" 1 
        26 1 11 GLY H   1 17 VAL MG2 4.000 . 6.000 5.015 5.015 5.015     . 0 0 "[ ]" 1 
        27 1 11 GLY H   1 30 PHE HA  4.000 . 5.000 3.252 3.252 3.252     . 0 0 "[ ]" 1 
        28 1 11 GLY H   1 30 PHE QD  4.000 . 7.200 1.847 1.847 1.847     . 0 0 "[ ]" 1 
        29 1 11 GLY H   1 30 PHE QE  4.000 . 7.200 2.972 2.972 2.972     . 0 0 "[ ]" 1 
        30 1 11 GLY HA2 1 12 ALA H   4.000 . 5.000 3.519 3.519 3.519     . 0 0 "[ ]" 1 
        31 1 11 GLY HA3 1 12 ALA H   4.000 . 5.000 3.024 3.024 3.024     . 0 0 "[ ]" 1 
        32 1 12 ALA H   1 12 ALA HA  3.000 . 3.300 2.896 2.896 2.896     . 0 0 "[ ]" 1 
        33 1 12 ALA H   1 12 ALA MB  3.000 . 3.300 2.206 2.206 2.206     . 0 0 "[ ]" 1 
        34 1 12 ALA H   1 13 CYS H   3.000 . 3.300 2.858 2.858 2.858     . 0 0 "[ ]" 1 
        35 1 12 ALA H   1 14 GLY H   4.000 . 5.000 4.455 4.455 4.455     . 0 0 "[ ]" 1 
        36 1 12 ALA H   1 30 PHE HA  4.000 . 5.000 4.802 4.802 4.802     . 0 0 "[ ]" 1 
        37 1 12 ALA H   1 30 PHE QD  3.000 . 5.500 3.241 3.241 3.241     . 0 0 "[ ]" 1 
        38 1 12 ALA H   1 30 PHE QE  4.000 . 7.200 4.544 4.544 4.544     . 0 0 "[ ]" 1 
        39 1 12 ALA HA  1 13 CYS H   3.000 . 3.300 3.477 3.477 3.477 0.177 1 0 "[ ]" 1 
        40 1 12 ALA MB  1 13 CYS H   3.000 . 3.300 2.002 2.002 2.002     . 0 0 "[ ]" 1 
        41 1 12 ALA MB  1 14 GLY H   4.000 . 6.000 4.547 4.547 4.547     . 0 0 "[ ]" 1 
        42 1 12 ALA MB  1 30 PHE QD  3.000 . 5.500 4.093 4.093 4.093     . 0 0 "[ ]" 1 
        43 1 13 CYS H   1 13 CYS HA  3.000 . 3.300 2.799 2.799 2.799     . 0 0 "[ ]" 1 
        44 1 13 CYS H   1 13 CYS HB2 4.000 . 5.000 3.690 3.690 3.690     . 0 0 "[ ]" 1 
        45 1 13 CYS H   1 13 CYS HB3 3.000 . 3.300 3.380 3.380 3.380 0.080 1 0 "[ ]" 1 
        46 1 13 CYS H   1 14 GLY H   3.000 . 3.300 3.105 3.105 3.105     . 0 0 "[ ]" 1 
        47 1 13 CYS H   1 14 GLY HA2 4.000 . 5.000 5.008 5.008 5.008 0.008 1 0 "[ ]" 1 
        48 1 13 CYS HA  1 13 CYS HB2 3.000 . 3.300 2.828 2.828 2.828     . 0 0 "[ ]" 1 
        49 1 13 CYS HA  1 13 CYS HB3 2.500 . 2.700 2.058 2.058 2.058     . 0 0 "[ ]" 1 
        50 1 13 CYS HA  1 14 GLY H   4.000 . 5.000 3.459 3.459 3.459     . 0 0 "[ ]" 1 
        51 1 13 CYS HB3 1 14 GLY H   3.000 . 3.300 3.371 3.371 3.371 0.071 1 0 "[ ]" 1 
        52 1 13 CYS HB3 1 15 ARG H   3.000 . 3.300 3.381 3.381 3.381 0.081 1 0 "[ ]" 1 
        53 1 14 GLY H   1 14 GLY HA2 3.000 . 3.300 2.422 2.422 2.422     . 0 0 "[ ]" 1 
        54 1 14 GLY H   1 14 GLY HA3 3.000 . 3.300 2.954 2.954 2.954     . 0 0 "[ ]" 1 
        55 1 14 GLY H   1 15 ARG H   3.000 . 3.300 1.773 1.773 1.773 0.027 1 0 "[ ]" 1 
        56 1 14 GLY HA2 1 15 ARG H   3.000 . 3.300 3.289 3.289 3.289     . 0 0 "[ ]" 1 
        57 1 14 GLY HA3 1 15 ARG H   4.000 . 5.000 3.554 3.554 3.554     . 0 0 "[ ]" 1 
        58 1 15 ARG H   1 15 ARG HB2 3.000 . 3.300 2.091 2.091 2.091     . 0 0 "[ ]" 1 
        59 1 15 ARG H   1 15 ARG HB3 3.000 . 3.300 3.389 3.389 3.389 0.089 1 0 "[ ]" 1 
        60 1 15 ARG H   1 15 ARG QG  3.000 . 3.300 2.478 2.478 2.478     . 0 0 "[ ]" 1 
        61 1 15 ARG H   1 31 HIS HE1 3.000 . 3.300 1.984 1.984 1.984     . 0 0 "[ ]" 1 
        62 1 15 ARG HB2 1 16 THR H   4.000 . 6.000 3.412 3.412 3.412     . 0 0 "[ ]" 1 
        63 1 15 ARG HB2 1 31 HIS HE1 2.500 . 2.700 1.988 1.988 1.988     . 0 0 "[ ]" 1 
        64 1 15 ARG HB3 1 16 THR H   4.000 . 5.000 2.033 2.033 2.033     . 0 0 "[ ]" 1 
        65 1 15 ARG HB3 1 31 HIS HE1 3.000 . 3.300 3.322 3.322 3.322 0.022 1 0 "[ ]" 1 
        66 1 16 THR H   1 16 THR HB  4.000 . 5.000 2.561 2.561 2.561     . 0 0 "[ ]" 1 
        67 1 16 THR HB  1 17 VAL H   4.000 . 5.000 4.555 4.555 4.555     . 0 0 "[ ]" 1 
        68 1 16 THR MG  1 17 VAL H   4.000 . 6.000 3.431 3.431 3.431     . 0 0 "[ ]" 1 
        69 1 16 THR MG  1 18 TYR H   4.000 . 6.000 4.221 4.221 4.221     . 0 0 "[ ]" 1 
        70 1 17 VAL H   1 17 VAL HB  3.000 . 3.300 3.356 3.356 3.356 0.056 1 0 "[ ]" 1 
        71 1 17 VAL H   1 17 VAL MG1 4.000 . 5.000 3.024 3.024 3.024     . 0 0 "[ ]" 1 
        72 1 17 VAL H   1 17 VAL MG2 3.000 . 3.300 1.582 1.582 1.582 0.218 1 0 "[ ]" 1 
        73 1 17 VAL H   1 31 HIS HD2 3.000 . 3.300 3.585 3.585 3.585 0.285 1 0 "[ ]" 1 
        74 1 17 VAL HA  1 17 VAL MG1 3.000 . 3.300 2.255 2.255 2.255     . 0 0 "[ ]" 1 
        75 1 17 VAL HA  1 17 VAL MG2 3.000 . 3.300 2.934 2.934 2.934     . 0 0 "[ ]" 1 
        76 1 17 VAL HA  1 18 TYR H   3.000 . 3.300 2.472 2.472 2.472     . 0 0 "[ ]" 1 
        77 1 17 VAL HB  1 18 TYR H   4.000 . 5.000 3.148 3.148 3.148     . 0 0 "[ ]" 1 
        78 1 17 VAL MG1 1 18 TYR H   4.000 . 5.000 3.495 3.495 3.495     . 0 0 "[ ]" 1 
        79 1 17 VAL MG1 1 21 GLU QG  4.000 . 5.000 3.492 3.492 3.492     . 0 0 "[ ]" 1 
        80 1 17 VAL MG1 1 22 GLU H   4.000 . 6.000 4.085 4.085 4.085     . 0 0 "[ ]" 1 
        81 1 17 VAL MG1 1 22 GLU QB  3.000 . 3.300 1.997 1.997 1.997     . 0 0 "[ ]" 1 
        82 1 17 VAL MG1 1 22 GLU QG  4.000 . 5.000 3.615 3.615 3.615     . 0 0 "[ ]" 1 
        83 1 17 VAL MG1 1 23 VAL H   4.000 . 6.000 3.467 3.467 3.467     . 0 0 "[ ]" 1 
        84 1 17 VAL MG1 1 29 SER HB2 3.000 . 3.300 2.421 2.421 2.421     . 0 0 "[ ]" 1 
        85 1 17 VAL MG1 1 31 HIS HA  4.000 . 5.000 2.037 2.037 2.037     . 0 0 "[ ]" 1 
        86 1 17 VAL MG1 1 31 HIS HD2 4.000 . 5.000 2.115 2.115 2.115     . 0 0 "[ ]" 1 
        87 1 17 VAL MG1 1 31 HIS HE1 4.000 . 5.000 4.184 4.184 4.184     . 0 0 "[ ]" 1 
        88 1 17 VAL MG1 1 32 ARG H   4.000 . 5.000 3.172 3.172 3.172     . 0 0 "[ ]" 1 
        89 1 17 VAL MG1 1 35 PHE QE  4.000 . 7.200 5.383 5.383 5.383     . 0 0 "[ ]" 1 
        90 1 17 VAL MG2 1 18 TYR H   4.000 . 5.000 4.181 4.181 4.181     . 0 0 "[ ]" 1 
        91 1 17 VAL MG2 1 21 GLU QG  4.000 . 6.000 4.478 4.478 4.478     . 0 0 "[ ]" 1 
        92 1 17 VAL MG2 1 22 GLU QB  4.000 . 5.000 3.472 3.472 3.472     . 0 0 "[ ]" 1 
        93 1 17 VAL MG2 1 22 GLU QG  4.000 . 6.000 4.462 4.462 4.462     . 0 0 "[ ]" 1 
        94 1 17 VAL MG2 1 29 SER HB2 3.000 . 3.300 2.774 2.774 2.774     . 0 0 "[ ]" 1 
        95 1 17 VAL MG2 1 30 PHE HA  4.000 . 5.000 3.592 3.592 3.592     . 0 0 "[ ]" 1 
        96 1 17 VAL MG2 1 31 HIS H   4.000 . 5.000 4.188 4.188 4.188     . 0 0 "[ ]" 1 
        97 1 17 VAL MG2 1 31 HIS HA  4.000 . 5.000 4.169 4.169 4.169     . 0 0 "[ ]" 1 
        98 1 17 VAL MG2 1 31 HIS HD2 4.000 . 5.000 3.360 3.360 3.360     . 0 0 "[ ]" 1 
        99 1 17 VAL MG2 1 31 HIS HE1 4.000 . 5.000 3.837 3.837 3.837     . 0 0 "[ ]" 1 
       100 1 18 TYR H   1 18 TYR QD  4.000 . 7.200 4.497 4.497 4.497     . 0 0 "[ ]" 1 
       101 1 18 TYR QB  1 18 TYR QD  2.500 . 4.900 2.167 2.167 2.167     . 0 0 "[ ]" 1 
       102 1 20 ALA H   1 20 ALA HA  2.500 . 2.700 2.756 2.756 2.756 0.056 1 0 "[ ]" 1 
       103 1 20 ALA MB  1 21 GLU H   4.000 . 5.000 2.323 2.323 2.323     . 0 0 "[ ]" 1 
       104 1 21 GLU H   1 21 GLU QB  3.000 . 3.300 2.833 2.833 2.833     . 0 0 "[ ]" 1 
       105 1 21 GLU H   1 21 GLU QG  4.000 . 5.000 2.705 2.705 2.705     . 0 0 "[ ]" 1 
       106 1 21 GLU H   1 22 GLU H   3.000 . 3.300 3.226 3.226 3.226     . 0 0 "[ ]" 1 
       107 1 21 GLU HA  1 22 GLU H   4.000 . 5.000 2.983 2.983 2.983     . 0 0 "[ ]" 1 
       108 1 21 GLU QB  1 22 GLU H   4.000 . 5.000 4.190 4.190 4.190     . 0 0 "[ ]" 1 
       109 1 21 GLU QB  1 31 HIS HD2 3.000 . 3.300 2.991 2.991 2.991     . 0 0 "[ ]" 1 
       110 1 21 GLU QG  1 31 HIS HD2 3.000 . 3.300 2.901 2.901 2.901     . 0 0 "[ ]" 1 
       111 1 21 GLU QG  1 32 ARG H   4.000 . 5.000 4.462 4.462 4.462     . 0 0 "[ ]" 1 
       112 1 22 GLU H   1 22 GLU HA  3.000 . 3.300 2.890 2.890 2.890     . 0 0 "[ ]" 1 
       113 1 22 GLU H   1 22 GLU QB  3.000 . 3.300 3.002 3.002 3.002     . 0 0 "[ ]" 1 
       114 1 22 GLU H   1 22 GLU QG  3.000 . 3.300 2.572 2.572 2.572     . 0 0 "[ ]" 1 
       115 1 22 GLU H   1 23 VAL H   4.000 . 5.000 4.313 4.313 4.313     . 0 0 "[ ]" 1 
       116 1 22 GLU HA  1 23 VAL H   2.500 . 2.700 2.249 2.249 2.249     . 0 0 "[ ]" 1 
       117 1 22 GLU QB  1 23 VAL H   3.000 . 3.300 2.699 2.699 2.699     . 0 0 "[ ]" 1 
       118 1 22 GLU QB  1 29 SER HB2 2.500 . 2.700 2.511 2.511 2.511     . 0 0 "[ ]" 1 
       119 1 22 GLU QG  1 23 VAL H   4.000 . 5.000 4.277 4.277 4.277     . 0 0 "[ ]" 1 
       120 1 23 VAL H   1 23 VAL HB  3.000 . 3.300 2.739 2.739 2.739     . 0 0 "[ ]" 1 
       121 1 23 VAL H   1 23 VAL MG1 4.000 . 5.000 3.900 3.900 3.900     . 0 0 "[ ]" 1 
       122 1 23 VAL H   1 23 VAL MG2 4.000 . 6.000 2.828 2.828 2.828     . 0 0 "[ ]" 1 
       123 1 23 VAL H   1 30 PHE H   4.000 . 5.000 2.857 2.857 2.857     . 0 0 "[ ]" 1 
       124 1 23 VAL HA  1 24 GLN H   2.500 . 2.700 2.291 2.291 2.291     . 0 0 "[ ]" 1 
       125 1 23 VAL HB  1 24 GLN H   4.000 . 5.000 3.991 3.991 3.991     . 0 0 "[ ]" 1 
       126 1 23 VAL MG1 1 24 GLN H   4.000 . 5.000 2.484 2.484 2.484     . 0 0 "[ ]" 1 
       127 1 23 VAL MG1 1 24 GLN HA  4.000 . 5.000 4.165 4.165 4.165     . 0 0 "[ ]" 1 
       128 1 23 VAL MG1 1 30 PHE H   4.000 . 6.000 5.007 5.007 5.007     . 0 0 "[ ]" 1 
       129 1 23 VAL MG1 1 30 PHE QD  4.000 . 7.200 5.015 5.015 5.015     . 0 0 "[ ]" 1 
       130 1 23 VAL MG1 1 35 PHE QD  4.000 . 7.200 4.378 4.378 4.378     . 0 0 "[ ]" 1 
       131 1 23 VAL MG1 1 35 PHE QE  4.000 . 7.200 3.186 3.186 3.186     . 0 0 "[ ]" 1 
       132 1 23 VAL MG1 1 35 PHE HZ  4.000 . 5.000 3.194 3.194 3.194     . 0 0 "[ ]" 1 
       133 1 23 VAL MG2 1 24 GLN H   4.000 . 5.000 4.185 4.185 4.185     . 0 0 "[ ]" 1 
       134 1 23 VAL MG2 1 30 PHE QD  4.000 . 7.200 5.376 5.376 5.376     . 0 0 "[ ]" 1 
       135 1 23 VAL MG2 1 32 ARG H   4.000 . 5.000 4.011 4.011 4.011     . 0 0 "[ ]" 1 
       136 1 24 GLN H   1 24 GLN QB  3.000 . 3.300 2.491 2.491 2.491     . 0 0 "[ ]" 1 
       137 1 24 GLN H   1 24 GLN QG  4.000 . 5.000 2.538 2.538 2.538     . 0 0 "[ ]" 1 
       138 1 24 GLN H   1 25 CYS H   4.000 . 5.000 4.523 4.523 4.523     . 0 0 "[ ]" 1 
       139 1 24 GLN HA  1 24 GLN QG  3.000 . 3.300 2.486 2.486 2.486     . 0 0 "[ ]" 1 
       140 1 24 GLN HA  1 25 CYS H   2.500 . 2.700 2.172 2.172 2.172     . 0 0 "[ ]" 1 
       141 1 24 GLN HA  1 28 ARG H   4.000 . 6.000 6.009 6.009 6.009 0.009 1 0 "[ ]" 1 
       142 1 24 GLN HA  1 30 PHE H   4.000 . 5.000 4.339 4.339 4.339     . 0 0 "[ ]" 1 
       143 1 24 GLN QB  1 25 CYS H   3.000 . 3.300 2.950 2.950 2.950     . 0 0 "[ ]" 1 
       144 1 24 GLN QG  1 25 CYS H   4.000 . 5.000 4.099 4.099 4.099     . 0 0 "[ ]" 1 
       145 1 25 CYS H   1 25 CYS QB  3.000 . 3.300 2.672 2.672 2.672     . 0 0 "[ ]" 1 
       146 1 25 CYS H   1 28 ARG H   4.000 . 5.000 4.323 4.323 4.323     . 0 0 "[ ]" 1 
       147 1 25 CYS H   1 29 SER H   4.000 . 6.000 4.835 4.835 4.835     . 0 0 "[ ]" 1 
       148 1 25 CYS H   1 29 SER HA  4.000 . 5.000 2.698 2.698 2.698     . 0 0 "[ ]" 1 
       149 1 25 CYS H   1 30 PHE QE  4.000 . 7.200 4.980 4.980 4.980     . 0 0 "[ ]" 1 
       150 1 25 CYS QB  1 28 ARG H   4.000 . 5.000 4.470 4.470 4.470     . 0 0 "[ ]" 1 
       151 1 25 CYS QB  1 30 PHE QD  3.000 . 3.300 2.673 2.673 2.673     . 0 0 "[ ]" 1 
       152 1 25 CYS QB  1 30 PHE QE  3.000 . 5.500 2.188 2.188 2.188     . 0 0 "[ ]" 1 
       153 1 25 CYS QB  1 35 PHE HZ  3.000 . 3.300 2.599 2.599 2.599     . 0 0 "[ ]" 1 
       154 1 27 GLY H   1 28 ARG H   4.000 . 5.000 2.332 2.332 2.332     . 0 0 "[ ]" 1 
       155 1 27 GLY QA  1 28 ARG H   4.000 . 5.000 2.783 2.783 2.783     . 0 0 "[ ]" 1 
       156 1 28 ARG H   1 28 ARG QB  3.000 . 3.300 2.789 2.789 2.789     . 0 0 "[ ]" 1 
       157 1 28 ARG H   1 28 ARG QD  4.000 . 7.200 1.629 1.629 1.629 0.171 1 0 "[ ]" 1 
       158 1 28 ARG H   1 28 ARG QG  3.000 . 3.300 2.965 2.965 2.965     . 0 0 "[ ]" 1 
       159 1 28 ARG H   1 30 PHE QE  4.000 . 7.200 5.325 5.325 5.325     . 0 0 "[ ]" 1 
       160 1 28 ARG HA  1 29 SER H   2.500 . 2.700 2.709 2.709 2.709 0.009 1 0 "[ ]" 1 
       161 1 28 ARG QB  1 29 SER H   4.000 . 5.000 2.250 2.250 2.250     . 0 0 "[ ]" 1 
       162 1 28 ARG QB  1 30 PHE QE  2.500 . 4.900 3.950 3.950 3.950     . 0 0 "[ ]" 1 
       163 1 28 ARG QG  1 29 SER H   3.000 . 3.300 3.005 3.005 3.005     . 0 0 "[ ]" 1 
       164 1 28 ARG QG  1 30 PHE H   4.000 . 5.000 4.451 4.451 4.451     . 0 0 "[ ]" 1 
       165 1 28 ARG QG  1 30 PHE QE  2.500 . 4.900 2.507 2.507 2.507     . 0 0 "[ ]" 1 
       166 1 29 SER H   1 29 SER HB2 4.000 . 5.000 2.824 2.824 2.824     . 0 0 "[ ]" 1 
       167 1 29 SER H   1 29 SER HB3 3.000 . 3.300 3.555 3.555 3.555 0.255 1 0 "[ ]" 1 
       168 1 29 SER HA  1 30 PHE H   2.500 . 2.700 2.475 2.475 2.475     . 0 0 "[ ]" 1 
       169 1 29 SER HB2 1 30 PHE H   4.000 . 5.000 3.441 3.441 3.441     . 0 0 "[ ]" 1 
       170 1 29 SER HB3 1 30 PHE H   4.000 . 5.000 2.347 2.347 2.347     . 0 0 "[ ]" 1 
       171 1 29 SER HB3 1 30 PHE QD  3.000 . 5.500 4.935 4.935 4.935     . 0 0 "[ ]" 1 
       172 1 30 PHE H   1 30 PHE HB2 3.000 . 3.300 2.838 2.838 2.838     . 0 0 "[ ]" 1 
       173 1 30 PHE H   1 30 PHE HB3 4.000 . 5.000 3.899 3.899 3.899     . 0 0 "[ ]" 1 
       174 1 30 PHE H   1 30 PHE QD  3.000 . 5.500 2.971 2.971 2.971     . 0 0 "[ ]" 1 
       175 1 30 PHE HA  1 30 PHE QD  3.000 . 5.500 2.631 2.631 2.631     . 0 0 "[ ]" 1 
       176 1 30 PHE HA  1 31 HIS H   3.000 . 3.300 2.449 2.449 2.449     . 0 0 "[ ]" 1 
       177 1 30 PHE HB2 1 30 PHE QD  2.500 . 4.900 2.576 2.576 2.576     . 0 0 "[ ]" 1 
       178 1 30 PHE HB2 1 31 HIS H   3.000 . 3.300 3.244 3.244 3.244     . 0 0 "[ ]" 1 
       179 1 30 PHE HB2 1 32 ARG H   4.000 . 5.000 5.215 5.215 5.215 0.215 1 0 "[ ]" 1 
       180 1 30 PHE HB3 1 30 PHE QD  2.500 . 4.900 2.415 2.415 2.415     . 0 0 "[ ]" 1 
       181 1 30 PHE HB3 1 31 HIS H   4.000 . 5.000 2.378 2.378 2.378     . 0 0 "[ ]" 1 
       182 1 30 PHE QD  1 31 HIS H   4.000 . 7.200 3.879 3.879 3.879     . 0 0 "[ ]" 1 
       183 1 30 PHE QD  1 35 PHE QD  3.000 . 5.500 3.401 3.401 3.401     . 0 0 "[ ]" 1 
       184 1 30 PHE QE  1 51 ILE MD  4.000 . 7.200 4.886 4.886 4.886     . 0 0 "[ ]" 1 
       185 1 30 PHE QE  1 56 VAL QG  4.000 . 8.700 2.040 2.040 2.040     . 0 0 "[ ]" 1 
       186 1 31 HIS H   1 31 HIS QB  3.000 . 3.300 2.767 2.767 2.767     . 0 0 "[ ]" 1 
       187 1 31 HIS H   1 34 CYS H   4.000 . 6.000 4.710 4.710 4.710     . 0 0 "[ ]" 1 
       188 1 31 HIS H   1 34 CYS QB  4.000 . 5.000 4.159 4.159 4.159     . 0 0 "[ ]" 1 
       189 1 31 HIS HA  1 32 ARG H   2.500 . 2.700 1.808 1.808 1.808     . 0 0 "[ ]" 1 
       190 1 31 HIS QB  1 31 HIS HD2 2.500 . 2.700 2.521 2.521 2.521     . 0 0 "[ ]" 1 
       191 1 31 HIS QB  1 32 ARG H   4.000 . 5.000 2.380 2.380 2.380     . 0 0 "[ ]" 1 
       192 1 31 HIS QB  1 34 CYS H   3.000 . 3.300 2.312 2.312 2.312     . 0 0 "[ ]" 1 
       193 1 31 HIS HD2 1 32 ARG H   3.000 . 3.300 3.502 3.502 3.502 0.202 1 0 "[ ]" 1 
       194 1 32 ARG H   1 32 ARG QB  3.000 . 3.300 2.343 2.343 2.343     . 0 0 "[ ]" 1 
       195 1 32 ARG H   1 32 ARG QG  4.000 . 5.000 4.115 4.115 4.115     . 0 0 "[ ]" 1 
       196 1 33 CYS QB  1 35 PHE H   4.000 . 5.000 4.547 4.547 4.547     . 0 0 "[ ]" 1 
       197 1 34 CYS H   1 34 CYS HA  3.000 . 3.300 2.900 2.900 2.900     . 0 0 "[ ]" 1 
       198 1 34 CYS HA  1 35 PHE H   3.000 . 3.300 2.284 2.284 2.284     . 0 0 "[ ]" 1 
       199 1 35 PHE H   1 35 PHE HA  3.000 . 3.300 2.956 2.956 2.956     . 0 0 "[ ]" 1 
       200 1 35 PHE H   1 35 PHE HB2 3.000 . 3.300 2.748 2.748 2.748     . 0 0 "[ ]" 1 
       201 1 35 PHE H   1 35 PHE HB3 3.000 . 3.300 2.616 2.616 2.616     . 0 0 "[ ]" 1 
       202 1 35 PHE H   1 35 PHE QD  4.000 . 7.200 4.246 4.246 4.246     . 0 0 "[ ]" 1 
       203 1 35 PHE H   1 36 LEU H   4.000 . 5.000 4.336 4.336 4.336     . 0 0 "[ ]" 1 
       204 1 35 PHE H   1 36 LEU QD  4.000 . 8.200 3.752 3.752 3.752     . 0 0 "[ ]" 1 
       205 1 35 PHE HA  1 35 PHE QD  3.000 . 5.500 2.801 2.801 2.801     . 0 0 "[ ]" 1 
       206 1 35 PHE HA  1 36 LEU H   2.500 . 2.700 2.326 2.326 2.326     . 0 0 "[ ]" 1 
       207 1 35 PHE HB2 1 36 LEU H   4.000 . 5.000 4.678 4.678 4.678     . 0 0 "[ ]" 1 
       208 1 35 PHE HB3 1 36 LEU H   4.000 . 5.000 4.363 4.363 4.363     . 0 0 "[ ]" 1 
       209 1 35 PHE QD  1 36 LEU H   4.000 . 8.200 4.011 4.011 4.011     . 0 0 "[ ]" 1 
       210 1 35 PHE QD  1 44 LEU H   4.000 . 8.200 4.485 4.485 4.485     . 0 0 "[ ]" 1 
       211 1 35 PHE QD  1 44 LEU QD  4.000 . 8.700 2.632 2.632 2.632     . 0 0 "[ ]" 1 
       212 1 35 PHE QD  1 49 VAL MG2 4.000 . 7.200 4.020 4.020 4.020     . 0 0 "[ ]" 1 
       213 1 35 PHE QD  1 56 VAL QG  4.000 . 8.700 4.906 4.906 4.906     . 0 0 "[ ]" 1 
       214 1 35 PHE QE  1 49 VAL MG1 4.000 . 7.200 3.539 3.539 3.539     . 0 0 "[ ]" 1 
       215 1 35 PHE QE  1 49 VAL MG2 4.000 . 7.200 2.287 2.287 2.287     . 0 0 "[ ]" 1 
       216 1 35 PHE QE  1 56 VAL QG  4.000 . 8.700 4.052 4.052 4.052     . 0 0 "[ ]" 1 
       217 1 35 PHE HZ  1 49 VAL HB  3.000 . 3.300 3.336 3.336 3.336 0.036 1 0 "[ ]" 1 
       218 1 35 PHE HZ  1 49 VAL MG1 4.000 . 5.000 3.218 3.218 3.218     . 0 0 "[ ]" 1 
       219 1 35 PHE HZ  1 49 VAL MG2 4.000 . 5.000 2.154 2.154 2.154     . 0 0 "[ ]" 1 
       220 1 35 PHE HZ  1 56 VAL QG  4.000 . 6.500 4.302 4.302 4.302     . 0 0 "[ ]" 1 
       221 1 36 LEU H   1 36 LEU QB  3.000 . 3.300 2.840 2.840 2.840     . 0 0 "[ ]" 1 
       222 1 36 LEU H   1 36 LEU QD  4.000 . 6.500 1.668 1.668 1.668 0.132 1 0 "[ ]" 1 
       223 1 36 LEU H   1 36 LEU HG  3.000 . 3.300 3.477 3.477 3.477 0.177 1 0 "[ ]" 1 
       224 1 36 LEU H   1 44 LEU QD  4.000 . 7.500 3.900 3.900 3.900     . 0 0 "[ ]" 1 
       225 1 36 LEU H   1 56 VAL QG  4.000 . 9.000 4.554 4.554 4.554     . 0 0 "[ ]" 1 
       226 1 36 LEU HA  1 37 CYS H   3.000 . 3.300 2.249 2.249 2.249     . 0 0 "[ ]" 1 
       227 1 36 LEU HA  1 44 LEU H   4.000 . 5.000 2.647 2.647 2.647     . 0 0 "[ ]" 1 
       228 1 36 LEU QD  1 37 CYS H   4.000 . 6.500 3.707 3.707 3.707     . 0 0 "[ ]" 1 
       229 1 36 LEU QD  1 41 ARG H   4.000 . 7.500 5.324 5.324 5.324     . 0 0 "[ ]" 1 
       230 1 36 LEU QD  1 44 LEU H   4.000 . 7.500 4.951 4.951 4.951     . 0 0 "[ ]" 1 
       231 1 36 LEU QD  1 44 LEU QD  4.000 . 9.000 4.023 4.023 4.023     . 0 0 "[ ]" 1 
       232 1 37 CYS H   1 37 CYS QB  3.000 . 3.300 2.007 2.007 2.007     . 0 0 "[ ]" 1 
       233 1 37 CYS H   1 38 MET H   4.000 . 5.000 4.555 4.555 4.555     . 0 0 "[ ]" 1 
       234 1 37 CYS H   1 41 ARG HA  4.000 . 5.000 2.817 2.817 2.817     . 0 0 "[ ]" 1 
       235 1 37 CYS H   1 44 LEU H   4.000 . 5.000 4.122 4.122 4.122     . 0 0 "[ ]" 1 
       236 1 37 CYS H   1 44 LEU QB  3.000 . 3.300 2.963 2.963 2.963     . 0 0 "[ ]" 1 
       237 1 37 CYS H   1 44 LEU QD  4.000 . 6.500 3.176 3.176 3.176     . 0 0 "[ ]" 1 
       238 1 37 CYS H   1 58 CYS HB2 3.000 . 3.300 3.386 3.386 3.386 0.086 1 0 "[ ]" 1 
       239 1 37 CYS HA  1 38 MET H   3.000 . 3.300 2.248 2.248 2.248     . 0 0 "[ ]" 1 
       240 1 37 CYS HA  1 39 VAL H   3.000 . 3.300 3.394 3.394 3.394 0.094 1 0 "[ ]" 1 
       241 1 37 CYS HA  1 44 LEU QD  3.000 . 4.800 3.035 3.035 3.035     . 0 0 "[ ]" 1 
       242 1 37 CYS HA  1 58 CYS H   4.000 . 5.000 3.507 3.507 3.507     . 0 0 "[ ]" 1 
       243 1 37 CYS QB  1 39 VAL H   4.000 . 5.000 3.381 3.381 3.381     . 0 0 "[ ]" 1 
       244 1 37 CYS QB  1 42 LYS H   3.000 . 3.300 2.035 2.035 2.035     . 0 0 "[ ]" 1 
       245 1 37 CYS QB  1 44 LEU QD  3.000 . 4.800 3.177 3.177 3.177     . 0 0 "[ ]" 1 
       246 1 37 CYS QB  1 58 CYS H   3.000 . 3.300 3.141 3.141 3.141     . 0 0 "[ ]" 1 
       247 1 38 MET H   1 38 MET QB  3.000 . 3.300 2.239 2.239 2.239     . 0 0 "[ ]" 1 
       248 1 38 MET H   1 38 MET QG  4.000 . 5.000 3.992 3.992 3.992     . 0 0 "[ ]" 1 
       249 1 38 MET H   1 44 LEU QD  4.000 . 6.500 4.701 4.701 4.701     . 0 0 "[ ]" 1 
       250 1 38 MET H   1 57 TYR HA  4.000 . 5.000 3.837 3.837 3.837     . 0 0 "[ ]" 1 
       251 1 38 MET QB  1 39 VAL H   4.000 . 5.000 3.271 3.271 3.271     . 0 0 "[ ]" 1 
       252 1 39 VAL H   1 39 VAL HA  3.000 . 3.300 2.926 2.926 2.926     . 0 0 "[ ]" 1 
       253 1 39 VAL H   1 39 VAL HB  3.000 . 3.300 3.060 3.060 3.060     . 0 0 "[ ]" 1 
       254 1 39 VAL H   1 39 VAL MG1 4.000 . 5.000 3.862 3.862 3.862     . 0 0 "[ ]" 1 
       255 1 39 VAL H   1 39 VAL MG2 4.000 . 5.000 1.988 1.988 1.988     . 0 0 "[ ]" 1 
       256 1 39 VAL H   1 40 CYS H   3.000 . 3.300 2.900 2.900 2.900     . 0 0 "[ ]" 1 
       257 1 39 VAL H   1 41 ARG H   4.000 . 5.000 3.662 3.662 3.662     . 0 0 "[ ]" 1 
       258 1 39 VAL H   1 57 TYR QD  4.000 . 7.200 5.439 5.439 5.439     . 0 0 "[ ]" 1 
       259 1 39 VAL H   1 58 CYS H   4.000 . 6.000 4.645 4.645 4.645     . 0 0 "[ ]" 1 
       260 1 39 VAL HA  1 39 VAL MG1 3.000 . 3.300 2.133 2.133 2.133     . 0 0 "[ ]" 1 
       261 1 39 VAL HA  1 39 VAL MG2 3.000 . 3.300 2.688 2.688 2.688     . 0 0 "[ ]" 1 
       262 1 39 VAL HA  1 40 CYS H   4.000 . 5.000 3.582 3.582 3.582     . 0 0 "[ ]" 1 
       263 1 39 VAL HB  1 40 CYS H   3.000 . 3.300 1.774 1.774 1.774 0.026 1 0 "[ ]" 1 
       264 1 39 VAL MG1 1 40 CYS H   4.000 . 5.000 3.166 3.166 3.166     . 0 0 "[ ]" 1 
       265 1 39 VAL MG1 1 41 ARG H   4.000 . 6.000 5.059 5.059 5.059     . 0 0 "[ ]" 1 
       266 1 39 VAL MG2 1 40 CYS H   3.000 . 3.300 2.882 2.882 2.882     . 0 0 "[ ]" 1 
       267 1 39 VAL MG2 1 41 ARG H   4.000 . 6.000 4.426 4.426 4.426     . 0 0 "[ ]" 1 
       268 1 39 VAL MG2 1 57 TYR QD  3.000 . 5.500 3.008 3.008 3.008     . 0 0 "[ ]" 1 
       269 1 39 VAL MG2 1 57 TYR QE  3.000 . 5.500 3.009 3.009 3.009     . 0 0 "[ ]" 1 
       270 1 40 CYS H   1 40 CYS HB2 3.000 . 3.300 3.393 3.393 3.393 0.093 1 0 "[ ]" 1 
       271 1 40 CYS H   1 40 CYS HB3 3.000 . 3.300 2.018 2.018 2.018     . 0 0 "[ ]" 1 
       272 1 40 CYS H   1 41 ARG H   3.000 . 3.300 2.441 2.441 2.441     . 0 0 "[ ]" 1 
       273 1 40 CYS H   1 42 LYS H   4.000 . 6.000 4.704 4.704 4.704     . 0 0 "[ ]" 1 
       274 1 40 CYS H   1 61 CYS H   4.000 . 6.000 6.113 6.113 6.113 0.113 1 0 "[ ]" 1 
       275 1 40 CYS HA  1 41 ARG H   4.000 . 5.000 3.432 3.432 3.432     . 0 0 "[ ]" 1 
       276 1 40 CYS HB3 1 41 ARG H   3.000 . 3.300 3.410 3.410 3.410 0.110 1 0 "[ ]" 1 
       277 1 41 ARG H   1 41 ARG HA  2.500 . 2.700 2.280 2.280 2.280     . 0 0 "[ ]" 1 
       278 1 41 ARG H   1 41 ARG QD  4.000 . 5.000 4.366 4.366 4.366     . 0 0 "[ ]" 1 
       279 1 41 ARG H   1 41 ARG QG  4.000 . 5.000 3.160 3.160 3.160     . 0 0 "[ ]" 1 
       280 1 41 ARG H   1 42 LYS H   4.000 . 5.000 2.714 2.714 2.714     . 0 0 "[ ]" 1 
       281 1 41 ARG H   1 58 CYS HB2 4.000 . 5.000 5.088 5.088 5.088 0.088 1 0 "[ ]" 1 
       282 1 42 LYS H   1 42 LYS HA  3.000 . 3.300 2.902 2.902 2.902     . 0 0 "[ ]" 1 
       283 1 42 LYS H   1 42 LYS QB  3.000 . 3.300 2.131 2.131 2.131     . 0 0 "[ ]" 1 
       284 1 42 LYS H   1 42 LYS QD  3.000 . 3.300 3.008 3.008 3.008     . 0 0 "[ ]" 1 
       285 1 42 LYS H   1 42 LYS QG  4.000 . 5.000 3.947 3.947 3.947     . 0 0 "[ ]" 1 
       286 1 42 LYS H   1 58 CYS HB2 3.000 . 3.300 3.444 3.444 3.444 0.144 1 0 "[ ]" 1 
       287 1 42 LYS HA  1 43 ASN H   2.500 . 2.700 2.491 2.491 2.491     . 0 0 "[ ]" 1 
       288 1 42 LYS QB  1 43 ASN H   4.000 . 5.000 3.309 3.309 3.309     . 0 0 "[ ]" 1 
       289 1 42 LYS QD  1 43 ASN H   4.000 . 5.000 3.307 3.307 3.307     . 0 0 "[ ]" 1 
       290 1 42 LYS QG  1 43 ASN H   3.000 . 3.300 2.272 2.272 2.272     . 0 0 "[ ]" 1 
       291 1 43 ASN H   1 43 ASN QB  3.000 . 3.300 2.458 2.458 2.458     . 0 0 "[ ]" 1 
       292 1 43 ASN HA  1 44 LEU H   2.500 . 2.700 2.181 2.181 2.181     . 0 0 "[ ]" 1 
       293 1 43 ASN QB  1 44 LEU H   4.000 . 5.000 3.707 3.707 3.707     . 0 0 "[ ]" 1 
       294 1 44 LEU H   1 44 LEU QB  3.000 . 3.300 2.256 2.256 2.256     . 0 0 "[ ]" 1 
       295 1 44 LEU H   1 44 LEU QD  4.000 . 6.500 3.764 3.764 3.764     . 0 0 "[ ]" 1 
       296 1 44 LEU HA  1 45 ASP H   3.000 . 3.300 2.619 2.619 2.619     . 0 0 "[ ]" 1 
       297 1 44 LEU QB  1 45 ASP H   4.000 . 5.000 3.298 3.298 3.298     . 0 0 "[ ]" 1 
       298 1 44 LEU QD  1 45 ASP H   4.000 . 6.500 2.591 2.591 2.591     . 0 0 "[ ]" 1 
       299 1 44 LEU QD  1 49 VAL H   4.000 . 6.500 3.725 3.725 3.725     . 0 0 "[ ]" 1 
       300 1 44 LEU QD  1 49 VAL HB  3.000 . 4.800 3.030 3.030 3.030     . 0 0 "[ ]" 1 
       301 1 44 LEU QD  1 49 VAL MG1 4.000 . 6.500 3.904 3.904 3.904     . 0 0 "[ ]" 1 
       302 1 44 LEU QD  1 49 VAL QG  4.000 . 8.000 2.004 2.004 2.004     . 0 0 "[ ]" 1 
       303 1 44 LEU QD  1 49 VAL MG2 4.000 . 5.500 2.011 2.011 2.011     . 0 0 "[ ]" 1 
       304 1 44 LEU QD  1 50 ALA H   4.000 . 6.500 3.369 3.369 3.369     . 0 0 "[ ]" 1 
       305 1 44 LEU QD  1 56 VAL HB  4.000 . 6.500 4.760 4.760 4.760     . 0 0 "[ ]" 1 
       306 1 44 LEU QD  1 56 VAL QG  4.000 . 8.000 2.708 2.708 2.708     . 0 0 "[ ]" 1 
       307 1 44 LEU QD  1 57 TYR HA  4.000 . 6.500 4.843 4.843 4.843     . 0 0 "[ ]" 1 
       308 1 44 LEU QD  1 58 CYS H   4.000 . 6.500 3.778 3.778 3.778     . 0 0 "[ ]" 1 
       309 1 44 LEU QD  1 58 CYS HA  3.000 . 4.800 1.950 1.950 1.950     . 0 0 "[ ]" 1 
       310 1 44 LEU QD  1 58 CYS HB2 4.000 . 6.500 2.300 2.300 2.300     . 0 0 "[ ]" 1 
       311 1 45 ASP H   1 49 VAL HB  4.000 . 5.000 5.051 5.051 5.051 0.051 1 0 "[ ]" 1 
       312 1 47 THR H   1 47 THR MG  4.000 . 6.000 2.936 2.936 2.936     . 0 0 "[ ]" 1 
       313 1 47 THR H   1 48 THR H   4.000 . 5.000 2.936 2.936 2.936     . 0 0 "[ ]" 1 
       314 1 48 THR H   1 48 THR HA  3.000 . 3.300 2.865 2.865 2.865     . 0 0 "[ ]" 1 
       315 1 48 THR H   1 48 THR MG  4.000 . 5.000 3.213 3.213 3.213     . 0 0 "[ ]" 1 
       316 1 48 THR H   1 49 VAL H   3.000 . 3.300 3.426 3.426 3.426 0.126 1 0 "[ ]" 1 
       317 1 48 THR H   1 49 VAL MG1 4.000 . 6.000 4.753 4.753 4.753     . 0 0 "[ ]" 1 
       318 1 48 THR MG  1 49 VAL H   4.000 . 6.000 3.461 3.461 3.461     . 0 0 "[ ]" 1 
       319 1 49 VAL H   1 49 VAL HB  3.000 . 3.300 3.473 3.473 3.473 0.173 1 0 "[ ]" 1 
       320 1 49 VAL H   1 49 VAL MG1 3.000 . 3.300 2.775 2.775 2.775     . 0 0 "[ ]" 1 
       321 1 49 VAL H   1 49 VAL MG2 4.000 . 5.000 4.096 4.096 4.096     . 0 0 "[ ]" 1 
       322 1 49 VAL H   1 50 ALA H   4.000 . 5.000 4.102 4.102 4.102     . 0 0 "[ ]" 1 
       323 1 49 VAL HA  1 49 VAL MG1 3.000 . 3.300 3.008 3.008 3.008     . 0 0 "[ ]" 1 
       324 1 49 VAL HA  1 49 VAL MG2 2.500 . 2.700 2.242 2.242 2.242     . 0 0 "[ ]" 1 
       325 1 49 VAL HA  1 50 ALA H   2.500 . 2.700 2.496 2.496 2.496     . 0 0 "[ ]" 1 
       326 1 49 VAL HB  1 50 ALA H   4.000 . 5.000 4.006 4.006 4.006     . 0 0 "[ ]" 1 
       327 1 49 VAL MG1 1 50 ALA H   4.000 . 5.000 3.219 3.219 3.219     . 0 0 "[ ]" 1 
       328 1 49 VAL MG2 1 50 ALA H   3.000 . 3.300 2.023 2.023 2.023     . 0 0 "[ ]" 1 
       329 1 50 ALA H   1 57 TYR H   4.000 . 5.000 3.814 3.814 3.814     . 0 0 "[ ]" 1 
       330 1 50 ALA H   1 58 CYS HA  4.000 . 5.000 3.803 3.803 3.803     . 0 0 "[ ]" 1 
       331 1 50 ALA MB  1 51 ILE H   4.000 . 5.000 2.464 2.464 2.464     . 0 0 "[ ]" 1 
       332 1 50 ALA MB  1 62 TYR H   4.000 . 6.000 4.532 4.532 4.532     . 0 0 "[ ]" 1 
       333 1 51 ILE H   1 51 ILE HB  3.000 . 3.300 2.988 2.988 2.988     . 0 0 "[ ]" 1 
       334 1 51 ILE H   1 51 ILE MD  4.000 . 5.000 4.226 4.226 4.226     . 0 0 "[ ]" 1 
       335 1 51 ILE H   1 51 ILE QG  4.000 . 5.000 4.195 4.195 4.195     . 0 0 "[ ]" 1 
       336 1 51 ILE H   1 51 ILE MG  4.000 . 5.000 2.179 2.179 2.179     . 0 0 "[ ]" 1 
       337 1 51 ILE HA  1 51 ILE MD  4.000 . 5.000 1.992 1.992 1.992     . 0 0 "[ ]" 1 
       338 1 51 ILE HA  1 52 HIS H   2.500 . 2.700 2.303 2.303 2.303     . 0 0 "[ ]" 1 
       339 1 51 ILE HA  1 57 TYR H   4.000 . 5.000 2.855 2.855 2.855     . 0 0 "[ ]" 1 
       340 1 51 ILE HB  1 52 HIS H   4.000 . 5.000 4.274 4.274 4.274     . 0 0 "[ ]" 1 
       341 1 51 ILE MD  1 52 HIS H   4.000 . 5.000 2.762 2.762 2.762     . 0 0 "[ ]" 1 
       342 1 51 ILE MD  1 55 GLU H   4.000 . 6.000 3.911 3.911 3.911     . 0 0 "[ ]" 1 
       343 1 51 ILE MG  1 52 HIS H   4.000 . 6.000 3.755 3.755 3.755     . 0 0 "[ ]" 1 
       344 1 52 HIS H   1 55 GLU H   4.000 . 5.000 3.702 3.702 3.702     . 0 0 "[ ]" 1 
       345 1 52 HIS H   1 55 GLU QB  4.000 . 6.000 5.361 5.361 5.361     . 0 0 "[ ]" 1 
       346 1 52 HIS H   1 56 VAL HA  4.000 . 5.000 3.499 3.499 3.499     . 0 0 "[ ]" 1 
       347 1 52 HIS H   1 57 TYR QD  4.000 . 7.200 3.099 3.099 3.099     . 0 0 "[ ]" 1 
       348 1 52 HIS H   1 57 TYR QE  4.000 . 8.200 4.322 4.322 4.322     . 0 0 "[ ]" 1 
       349 1 53 ASP HA  1 54 ALA H   4.000 . 5.000 3.413 3.413 3.413     . 0 0 "[ ]" 1 
       350 1 53 ASP QB  1 54 ALA H   4.000 . 5.000 1.917 1.917 1.917     . 0 0 "[ ]" 1 
       351 1 53 ASP QB  1 55 GLU H   4.000 . 6.000 3.294 3.294 3.294     . 0 0 "[ ]" 1 
       352 1 54 ALA H   1 54 ALA HA  3.000 . 3.300 2.893 2.893 2.893     . 0 0 "[ ]" 1 
       353 1 54 ALA H   1 54 ALA MB  3.000 . 3.300 2.252 2.252 2.252     . 0 0 "[ ]" 1 
       354 1 54 ALA H   1 55 GLU H   4.000 . 5.000 2.428 2.428 2.428     . 0 0 "[ ]" 1 
       355 1 54 ALA MB  1 55 GLU H   4.000 . 6.000 3.195 3.195 3.195     . 0 0 "[ ]" 1 
       356 1 55 GLU H   1 55 GLU HA  3.000 . 3.300 2.947 2.947 2.947     . 0 0 "[ ]" 1 
       357 1 55 GLU H   1 55 GLU QG  3.000 . 4.800 2.903 2.903 2.903     . 0 0 "[ ]" 1 
       358 1 55 GLU H   1 56 VAL H   4.000 . 6.000 4.433 4.433 4.433     . 0 0 "[ ]" 1 
       359 1 55 GLU H   1 57 TYR QE  4.000 . 7.200 4.121 4.121 4.121     . 0 0 "[ ]" 1 
       360 1 55 GLU HA  1 56 VAL H   2.500 . 2.700 2.356 2.356 2.356     . 0 0 "[ ]" 1 
       361 1 55 GLU QB  1 56 VAL H   4.000 . 5.000 2.264 2.264 2.264     . 0 0 "[ ]" 1 
       362 1 55 GLU QB  1 57 TYR QE  3.000 . 5.500 4.376 4.376 4.376     . 0 0 "[ ]" 1 
       363 1 55 GLU QG  1 56 VAL H   4.000 . 5.000 3.609 3.609 3.609     . 0 0 "[ ]" 1 
       364 1 55 GLU QG  1 57 TYR QE  3.000 . 5.500 2.205 2.205 2.205     . 0 0 "[ ]" 1 
       365 1 56 VAL H   1 56 VAL HB  3.000 . 3.300 2.391 2.391 2.391     . 0 0 "[ ]" 1 
       366 1 56 VAL H   1 56 VAL QG  4.000 . 6.500 2.259 2.259 2.259     . 0 0 "[ ]" 1 
       367 1 56 VAL HA  1 56 VAL QG  3.000 . 4.800 2.159 2.159 2.159     . 0 0 "[ ]" 1 
       368 1 56 VAL HA  1 57 TYR H   2.500 . 2.700 2.175 2.175 2.175     . 0 0 "[ ]" 1 
       369 1 56 VAL QG  1 57 TYR H   4.000 . 6.500 2.700 2.700 2.700     . 0 0 "[ ]" 1 
       370 1 56 VAL QG  1 59 LYS H   4.000 . 7.500 5.616 5.616 5.616     . 0 0 "[ ]" 1 
       371 1 57 TYR H   1 57 TYR HB2 3.000 . 3.300 2.494 2.494 2.494     . 0 0 "[ ]" 1 
       372 1 57 TYR H   1 57 TYR HB3 4.000 . 5.000 3.671 3.671 3.671     . 0 0 "[ ]" 1 
       373 1 57 TYR H   1 57 TYR QD  4.000 . 7.200 2.834 2.834 2.834     . 0 0 "[ ]" 1 
       374 1 57 TYR HA  1 57 TYR QD  3.000 . 5.500 3.173 3.173 3.173     . 0 0 "[ ]" 1 
       375 1 57 TYR HA  1 58 CYS H   3.000 . 3.300 2.263 2.263 2.263     . 0 0 "[ ]" 1 
       376 1 57 TYR HB3 1 58 CYS H   3.000 . 3.300 3.016 3.016 3.016     . 0 0 "[ ]" 1 
       377 1 57 TYR HB3 1 62 TYR H   3.000 . 3.300 3.214 3.214 3.214     . 0 0 "[ ]" 1 
       378 1 57 TYR QD  1 58 CYS H   4.000 . 7.200 4.139 4.139 4.139     . 0 0 "[ ]" 1 
       379 1 57 TYR QD  1 62 TYR H   4.000 . 7.200 3.845 3.845 3.845     . 0 0 "[ ]" 1 
       380 1 57 TYR QE  1 66 TYR QE  3.000 . 5.500 3.550 3.550 3.550     . 0 0 "[ ]" 1 
       381 1 58 CYS H   1 58 CYS HB2 3.000 . 3.300 3.216 3.216 3.216     . 0 0 "[ ]" 1 
       382 1 58 CYS H   1 58 CYS HB3 4.000 . 5.000 1.764 1.764 1.764 0.036 1 0 "[ ]" 1 
       383 1 58 CYS H   1 59 LYS H   4.000 . 5.000 4.058 4.058 4.058     . 0 0 "[ ]" 1 
       384 1 58 CYS H   1 61 CYS HB3 4.000 . 5.000 5.021 5.021 5.021 0.021 1 0 "[ ]" 1 
       385 1 58 CYS HA  1 58 CYS HB2 3.000 . 3.300 2.661 2.661 2.661     . 0 0 "[ ]" 1 
       386 1 58 CYS HA  1 58 CYS HB3 3.000 . 3.300 2.314 2.314 2.314     . 0 0 "[ ]" 1 
       387 1 58 CYS HA  1 59 LYS H   3.000 . 3.300 2.884 2.884 2.884     . 0 0 "[ ]" 1 
       388 1 58 CYS HB2 1 59 LYS H   3.000 . 3.300 2.612 2.612 2.612     . 0 0 "[ ]" 1 
       389 1 58 CYS HB2 1 61 CYS H   4.000 . 5.000 4.780 4.780 4.780     . 0 0 "[ ]" 1 
       390 1 58 CYS HB3 1 59 LYS H   3.000 . 3.300 3.363 3.363 3.363 0.063 1 0 "[ ]" 1 
       391 1 58 CYS HB3 1 61 CYS H   4.000 . 6.000 4.409 4.409 4.409     . 0 0 "[ ]" 1 
       392 1 59 LYS H   1 59 LYS HA  3.000 . 3.300 2.911 2.911 2.911     . 0 0 "[ ]" 1 
       393 1 59 LYS H   1 59 LYS QB  3.000 . 3.300 2.344 2.344 2.344     . 0 0 "[ ]" 1 
       394 1 59 LYS QB  1 62 TYR H   4.000 . 6.000 5.358 5.358 5.358     . 0 0 "[ ]" 1 
       395 1 60 SER H   1 61 CYS H   4.000 . 6.000 2.989 2.989 2.989     . 0 0 "[ ]" 1 
       396 1 60 SER HA  1 61 CYS H   4.000 . 5.000 3.725 3.725 3.725     . 0 0 "[ ]" 1 
       397 1 60 SER QB  1 61 CYS H   4.000 . 5.000 2.332 2.332 2.332     . 0 0 "[ ]" 1 
       398 1 61 CYS H   1 61 CYS HA  3.000 . 3.300 2.763 2.763 2.763     . 0 0 "[ ]" 1 
       399 1 61 CYS H   1 61 CYS HB2 3.000 . 3.300 2.572 2.572 2.572     . 0 0 "[ ]" 1 
       400 1 61 CYS H   1 61 CYS HB3 4.000 . 5.000 3.512 3.512 3.512     . 0 0 "[ ]" 1 
       401 1 61 CYS H   1 62 TYR H   3.000 . 3.300 2.791 2.791 2.791     . 0 0 "[ ]" 1 
       402 1 61 CYS HA  1 62 TYR H   4.000 . 5.000 3.517 3.517 3.517     . 0 0 "[ ]" 1 
       403 1 61 CYS HB2 1 62 TYR H   4.000 . 5.000 3.257 3.257 3.257     . 0 0 "[ ]" 1 
       404 1 62 TYR H   1 62 TYR HA  3.000 . 3.300 2.857 2.857 2.857     . 0 0 "[ ]" 1 
       405 1 62 TYR H   1 62 TYR QB  2.500 . 2.700 2.332 2.332 2.332     . 0 0 "[ ]" 1 
       406 1 62 TYR H   1 62 TYR QD  4.000 . 7.200 4.208 4.208 4.208     . 0 0 "[ ]" 1 
       407 1 62 TYR H   1 63 GLY H   3.000 . 3.300 2.485 2.485 2.485     . 0 0 "[ ]" 1 
       408 1 62 TYR HA  1 62 TYR QD  3.000 . 5.500 2.288 2.288 2.288     . 0 0 "[ ]" 1 
       409 1 62 TYR HA  1 63 GLY H   4.000 . 5.000 3.621 3.621 3.621     . 0 0 "[ ]" 1 
       410 1 62 TYR HA  1 65 LYS H   4.000 . 5.000 3.975 3.975 3.975     . 0 0 "[ ]" 1 
       411 1 62 TYR HA  1 66 TYR H   4.000 . 5.000 3.943 3.943 3.943     . 0 0 "[ ]" 1 
       412 1 62 TYR QB  1 62 TYR QD  2.500 . 4.900 2.190 2.190 2.190     . 0 0 "[ ]" 1 
       413 1 62 TYR QB  1 63 GLY H   3.000 . 3.300 2.514 2.514 2.514     . 0 0 "[ ]" 1 
       414 1 62 TYR QD  1 63 GLY H   4.000 . 7.200 3.883 3.883 3.883     . 0 0 "[ ]" 1 
       415 1 62 TYR QD  1 66 TYR QD  3.000 . 5.500 2.532 2.532 2.532     . 0 0 "[ ]" 1 
       416 1 62 TYR QD  1 66 TYR QE  3.000 . 5.500 2.732 2.732 2.732     . 0 0 "[ ]" 1 
       417 1 62 TYR QE  1 66 TYR QD  3.000 . 3.300 2.651 2.651 2.651     . 0 0 "[ ]" 1 
       418 1 63 GLY H   1 63 GLY HA2 3.000 . 3.300 2.838 2.838 2.838     . 0 0 "[ ]" 1 
       419 1 63 GLY H   1 63 GLY HA3 3.000 . 3.300 2.185 2.185 2.185     . 0 0 "[ ]" 1 
       420 1 63 GLY H   1 64 LYS H   3.000 . 3.300 2.700 2.700 2.700     . 0 0 "[ ]" 1 
       421 1 63 GLY HA2 1 67 GLY H   4.000 . 5.000 3.215 3.215 3.215     . 0 0 "[ ]" 1 
       422 1 63 GLY HA3 1 67 GLY H   4.000 . 5.000 4.398 4.398 4.398     . 0 0 "[ ]" 1 
       423 1 64 LYS H   1 64 LYS HA  3.000 . 3.300 2.951 2.951 2.951     . 0 0 "[ ]" 1 
       424 1 64 LYS H   1 64 LYS QB  3.000 . 3.300 2.310 2.310 2.310     . 0 0 "[ ]" 1 
       425 1 64 LYS H   1 64 LYS QD  3.000 . 3.300 2.861 2.861 2.861     . 0 0 "[ ]" 1 
       426 1 64 LYS H   1 64 LYS QE  4.000 . 7.200 4.992 4.992 4.992     . 0 0 "[ ]" 1 
       427 1 64 LYS H   1 64 LYS QG  4.000 . 5.000 3.884 3.884 3.884     . 0 0 "[ ]" 1 
       428 1 64 LYS H   1 65 LYS HA  4.000 . 5.000 4.752 4.752 4.752     . 0 0 "[ ]" 1 
       429 1 64 LYS HA  1 65 LYS H   4.000 . 5.000 3.578 3.578 3.578     . 0 0 "[ ]" 1 
       430 1 64 LYS QB  1 65 LYS H   3.000 . 3.300 2.918 2.918 2.918     . 0 0 "[ ]" 1 
       431 1 64 LYS QD  1 65 LYS H   4.000 . 5.000 4.431 4.431 4.431     . 0 0 "[ ]" 1 
       432 1 64 LYS QD  1 67 GLY H   4.000 . 5.000 4.541 4.541 4.541     . 0 0 "[ ]" 1 
       433 1 64 LYS QG  1 65 LYS H   4.000 . 6.000 4.771 4.771 4.771     . 0 0 "[ ]" 1 
       434 1 65 LYS H   1 65 LYS HA  3.000 . 3.300 2.849 2.849 2.849     . 0 0 "[ ]" 1 
       435 1 65 LYS H   1 65 LYS QB  3.000 . 3.300 2.263 2.263 2.263     . 0 0 "[ ]" 1 
       436 1 65 LYS H   1 65 LYS QD  4.000 . 6.000 4.318 4.318 4.318     . 0 0 "[ ]" 1 
       437 1 65 LYS H   1 65 LYS QG  4.000 . 6.000 4.052 4.052 4.052     . 0 0 "[ ]" 1 
       438 1 65 LYS H   1 66 TYR H   3.000 . 3.300 2.467 2.467 2.467     . 0 0 "[ ]" 1 
       439 1 65 LYS H   1 66 TYR QD  4.000 . 8.200 4.770 4.770 4.770     . 0 0 "[ ]" 1 
       440 1 65 LYS HA  1 66 TYR H   4.000 . 5.000 3.605 3.605 3.605     . 0 0 "[ ]" 1 
       441 1 65 LYS QB  1 66 TYR H   4.000 . 5.000 2.486 2.486 2.486     . 0 0 "[ ]" 1 
       442 1 66 TYR H   1 66 TYR QD  4.000 . 7.200 3.246 3.246 3.246     . 0 0 "[ ]" 1 
       443 1 66 TYR H   1 67 GLY H   3.000 . 3.300 2.368 2.368 2.368     . 0 0 "[ ]" 1 
       444 1 66 TYR H   1 67 GLY QA  4.000 . 5.000 4.213 4.213 4.213     . 0 0 "[ ]" 1 
       445 1 66 TYR HA  1 66 TYR QD  3.000 . 5.500 2.268 2.268 2.268     . 0 0 "[ ]" 1 
       446 1 67 GLY H   1 67 GLY QA  2.500 . 2.700 2.158 2.158 2.158     . 0 0 "[ ]" 1 
    stop_

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