NMR Restraints Grid

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

image mrblock_id pdb_id bmrb_id cing stage program type subtype subsubtype
547420 2lur 18536 cing 4-filtered-FRED Wattos check violation distance


data_2lur


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              285
    _Distance_constraint_stats_list.Viol_count                    242
    _Distance_constraint_stats_list.Viol_total                    277.225
    _Distance_constraint_stats_list.Viol_max                      0.270
    _Distance_constraint_stats_list.Viol_rms                      0.0167
    _Distance_constraint_stats_list.Viol_average_all_restraints   0.0024
    _Distance_constraint_stats_list.Viol_average_violations_only  0.0573
    _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 0.234 0.127 19 0 "[    .    1    .    2]" 
       1  2 GLY 0.145 0.127 19 0 "[    .    1    .    2]" 
       1  3 GLU 0.988 0.184 15 0 "[    .    1    .    2]" 
       1  4 THR 2.905 0.184 15 0 "[    .    1    .    2]" 
       1  5 CYS 1.400 0.180  8 0 "[    .    1    .    2]" 
       1  6 VAL 0.244 0.065 15 0 "[    .    1    .    2]" 
       1  7 GLY 0.061 0.026 14 0 "[    .    1    .    2]" 
       1  8 GLY 0.556 0.105 20 0 "[    .    1    .    2]" 
       1  9 THR 0.558 0.270 20 0 "[    .    1    .    2]" 
       1 10 CYS 0.480 0.270 20 0 "[    .    1    .    2]" 
       1 11 ASN 0.000 0.000  . 0 "[    .    1    .    2]" 
       1 12 THR 0.121 0.027 17 0 "[    .    1    .    2]" 
       1 13 PRO 0.000 0.000  . 0 "[    .    1    .    2]" 
       1 14 GLY 0.000 0.000  . 0 "[    .    1    .    2]" 
       1 15 CYS 0.160 0.027 17 0 "[    .    1    .    2]" 
       1 16 THR 0.038 0.013 11 0 "[    .    1    .    2]" 
       1 17 CYS 0.227 0.213 14 0 "[    .    1    .    2]" 
       1 18 SER 3.293 0.218 18 0 "[    .    1    .    2]" 
       1 19 TRP 4.686 0.127  8 0 "[    .    1    .    2]" 
       1 20 PRO 4.027 0.127  8 0 "[    .    1    .    2]" 
       1 21 VAL 3.861 0.218 18 0 "[    .    1    .    2]" 
       1 22 CYS 0.023 0.012  1 0 "[    .    1    .    2]" 
       1 23 GLY 0.091 0.027  2 0 "[    .    1    .    2]" 
       1 24 HIS 0.026 0.007  8 0 "[    .    1    .    2]" 
       1 25 PHE 0.275 0.053 10 0 "[    .    1    .    2]" 
       1 26 ARG 0.481 0.099 16 0 "[    .    1    .    2]" 
       1 27 TRP 0.985 0.232 16 0 "[    .    1    .    2]" 
       1 28 GLY 0.520 0.232 16 0 "[    .    1    .    2]" 
       1 29 VAL 0.304 0.111  5 0 "[    .    1    .    2]" 
    stop_

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

         1 1  1 CYS H1  1  1 CYS HB2  . . 3.820 2.359 2.071 3.648     .  0 0 "[    .    1    .    2]" 1 
         2 1  1 CYS H1  1  1 CYS QB   . . 3.200 2.278 2.048 2.604     .  0 0 "[    .    1    .    2]" 1 
         3 1  1 CYS H1  1  1 CYS HB3  . . 3.820 3.447 2.667 3.671     .  0 0 "[    .    1    .    2]" 1 
         4 1  1 CYS H1  1  2 GLY H    . . 3.670 2.616 1.943 3.137     .  0 0 "[    .    1    .    2]" 1 
         5 1  1 CYS H1  1 23 GLY QA   . . 3.760 2.489 2.090 3.243     .  0 0 "[    .    1    .    2]" 1 
         6 1  1 CYS H1  1 24 HIS HD2  . . 3.880 3.133 2.434 3.884 0.004  5 0 "[    .    1    .    2]" 1 
         7 1  1 CYS H1  1 29 VAL H    . . 3.650 3.106 2.143 3.662 0.012  5 0 "[    .    1    .    2]" 1 
         8 1  1 CYS H1  1 29 VAL HA   . . 3.140 2.949 2.433 3.157 0.017 19 0 "[    .    1    .    2]" 1 
         9 1  1 CYS H1  1 29 VAL HB   . . 4.390 4.069 3.776 4.427 0.037  5 0 "[    .    1    .    2]" 1 
        10 1  1 CYS H1  1 29 VAL QG   . . 3.850 3.493 3.010 3.787     .  0 0 "[    .    1    .    2]" 1 
        11 1  1 CYS HA  1  2 GLY QA   . . 4.680 4.289 4.213 4.379     .  0 0 "[    .    1    .    2]" 1 
        12 1  1 CYS QB  1  2 GLY QA   . . 4.530 3.966 3.751 4.093     .  0 0 "[    .    1    .    2]" 1 
        13 1  1 CYS QB  1  3 GLU H    . . 4.130 3.286 2.685 3.826     .  0 0 "[    .    1    .    2]" 1 
        14 1  1 CYS QB  1  3 GLU QB   . . 4.460 3.268 2.470 4.148     .  0 0 "[    .    1    .    2]" 1 
        15 1  1 CYS QB  1  3 GLU QG   . . 4.250 3.259 2.099 4.207     .  0 0 "[    .    1    .    2]" 1 
        16 1  1 CYS QB  1 23 GLY QA   . . 4.440 2.486 1.923 3.524     .  0 0 "[    .    1    .    2]" 1 
        17 1  1 CYS HB2 1  2 GLY H    . . 3.850 3.015 2.125 3.411     .  0 0 "[    .    1    .    2]" 1 
        18 1  1 CYS HB2 1  3 GLU H    . . 4.880 3.741 2.881 4.704     .  0 0 "[    .    1    .    2]" 1 
        19 1  1 CYS HB3 1  2 GLY H    . . 3.850 3.491 2.867 3.977 0.127 19 0 "[    .    1    .    2]" 1 
        20 1  1 CYS HB3 1  3 GLU H    . . 4.880 3.880 2.806 4.899 0.019 19 0 "[    .    1    .    2]" 1 
        21 1  2 GLY H   1  3 GLU H    . . 3.540 2.459 1.893 3.023     .  0 0 "[    .    1    .    2]" 1 
        22 1  2 GLY H   1 29 VAL HB   . . 5.000 4.516 3.315 5.006 0.006  3 0 "[    .    1    .    2]" 1 
        23 1  2 GLY H   1 29 VAL QG   . . 4.360 3.596 2.910 4.272     .  0 0 "[    .    1    .    2]" 1 
        24 1  3 GLU H   1  3 GLU HB2  . . 4.150 2.760 2.289 3.733     .  0 0 "[    .    1    .    2]" 1 
        25 1  3 GLU H   1  3 GLU QB   . . 3.520 2.635 2.238 3.283     .  0 0 "[    .    1    .    2]" 1 
        26 1  3 GLU H   1  3 GLU HB3  . . 4.150 3.638 2.716 3.934     .  0 0 "[    .    1    .    2]" 1 
        27 1  3 GLU H   1  3 GLU QG   . . 4.260 3.291 2.038 4.265 0.005 12 0 "[    .    1    .    2]" 1 
        28 1  3 GLU H   1 22 CYS QB   . . 4.720 3.247 2.475 3.698     .  0 0 "[    .    1    .    2]" 1 
        29 1  3 GLU HA  1  4 THR H    . . 3.180 2.629 2.494 2.726     .  0 0 "[    .    1    .    2]" 1 
        30 1  3 GLU HA  1  4 THR MG   . . 4.180 3.786 3.303 4.364 0.184 15 0 "[    .    1    .    2]" 1 
        31 1  3 GLU QB  1  4 THR H    . . 3.600 2.041 1.906 2.242     .  0 0 "[    .    1    .    2]" 1 
        32 1  3 GLU QB  1  4 THR MG   . . 5.340 4.133 3.544 4.808     .  0 0 "[    .    1    .    2]" 1 
        33 1  3 GLU HB2 1  4 THR H    . . 4.190 3.210 2.194 3.685     .  0 0 "[    .    1    .    2]" 1 
        34 1  3 GLU HB3 1  4 THR H    . . 4.190 2.187 1.924 3.670     .  0 0 "[    .    1    .    2]" 1 
        35 1  3 GLU QG  1  4 THR H    . . 4.700 3.521 2.092 4.090     .  0 0 "[    .    1    .    2]" 1 
        36 1  3 GLU QG  1 22 CYS QB   . . 4.410 3.882 1.956 4.422 0.012  1 0 "[    .    1    .    2]" 1 
        37 1  4 THR H   1  4 THR HB   . . 3.940 3.486 3.142 3.609     .  0 0 "[    .    1    .    2]" 1 
        38 1  4 THR H   1  4 THR MG   . . 3.790 2.730 2.041 3.717     .  0 0 "[    .    1    .    2]" 1 
        39 1  4 THR HA  1  4 THR MG   . . 3.440 2.777 2.161 3.193     .  0 0 "[    .    1    .    2]" 1 
        40 1  4 THR HA  1 21 VAL HA   . . 3.600 2.283 1.961 2.682     .  0 0 "[    .    1    .    2]" 1 
        41 1  4 THR HA  1 21 VAL QG   . . 4.110 3.778 3.338 4.115 0.005  2 0 "[    .    1    .    2]" 1 
        42 1  4 THR HA  1 22 CYS H    . . 4.250 2.731 2.131 3.387     .  0 0 "[    .    1    .    2]" 1 
        43 1  4 THR HB  1  6 VAL QG   . . 4.930 3.614 2.795 4.565     .  0 0 "[    .    1    .    2]" 1 
        44 1  4 THR MG  1  5 CYS H    . . 4.320 3.716 2.997 4.222     .  0 0 "[    .    1    .    2]" 1 
        45 1  4 THR MG  1  5 CYS HA   . . 4.890 4.598 4.091 5.070 0.180  8 0 "[    .    1    .    2]" 1 
        46 1  4 THR MG  1  6 VAL H    . . 4.760 3.681 3.164 4.156     .  0 0 "[    .    1    .    2]" 1 
        47 1  4 THR MG  1  6 VAL HB   . . 5.500 4.868 3.806 5.565 0.065 15 0 "[    .    1    .    2]" 1 
        48 1  4 THR MG  1 20 PRO HB2  . . 5.500 4.832 3.607 5.551 0.051 18 0 "[    .    1    .    2]" 1 
        49 1  4 THR MG  1 21 VAL HB   . . 4.970 4.642 3.130 5.099 0.129 18 0 "[    .    1    .    2]" 1 
        50 1  4 THR MG  1 21 VAL QG   . . 4.430 3.882 2.576 4.398     .  0 0 "[    .    1    .    2]" 1 
        51 1  4 THR MG  1 22 CYS H    . . 5.040 4.559 3.400 4.908     .  0 0 "[    .    1    .    2]" 1 
        52 1  4 THR MG  1 22 CYS QB   . . 4.780 4.231 3.984 4.468     .  0 0 "[    .    1    .    2]" 1 
        53 1  5 CYS H   1  5 CYS HB2  . . 3.740 3.414 2.422 3.793 0.053 13 0 "[    .    1    .    2]" 1 
        54 1  5 CYS H   1  5 CYS QB   . . 3.160 2.863 2.388 3.171 0.011  4 0 "[    .    1    .    2]" 1 
        55 1  5 CYS H   1  5 CYS HB3  . . 3.740 3.162 2.837 3.625     .  0 0 "[    .    1    .    2]" 1 
        56 1  5 CYS HA  1  6 VAL HA   . . 4.870 4.701 4.547 4.862     .  0 0 "[    .    1    .    2]" 1 
        57 1  5 CYS HA  1  6 VAL QG   . . 4.940 4.103 3.558 4.513     .  0 0 "[    .    1    .    2]" 1 
        58 1  5 CYS HA  1  7 GLY H    . . 4.540 3.331 3.131 3.864     .  0 0 "[    .    1    .    2]" 1 
        59 1  5 CYS HA  1  9 THR H    . . 4.770 3.611 2.751 4.018     .  0 0 "[    .    1    .    2]" 1 
        60 1  5 CYS QB  1 10 CYS H    . . 4.910 4.129 3.472 4.948 0.038  6 0 "[    .    1    .    2]" 1 
        61 1  6 VAL H   1  6 VAL HB   . . 3.920 2.731 2.558 3.614     .  0 0 "[    .    1    .    2]" 1 
        62 1  6 VAL H   1  6 VAL QG   . . 3.890 2.062 1.853 2.183     .  0 0 "[    .    1    .    2]" 1 
        63 1  6 VAL H   1  7 GLY H    . . 4.050 2.773 2.643 3.009     .  0 0 "[    .    1    .    2]" 1 
        64 1  6 VAL H   1  9 THR H    . . 5.500 5.346 4.793 5.519 0.019  7 0 "[    .    1    .    2]" 1 
        65 1  6 VAL H   1 19 TRP HD1  . . 4.890 4.481 4.426 4.727     .  0 0 "[    .    1    .    2]" 1 
        66 1  6 VAL H   1 20 PRO HA   . . 5.220 4.740 4.171 5.109     .  0 0 "[    .    1    .    2]" 1 
        67 1  6 VAL HA  1  6 VAL QG   . . 3.030 2.097 2.042 2.357     .  0 0 "[    .    1    .    2]" 1 
        68 1  6 VAL HA  1  7 GLY H    . . 3.550 3.497 3.409 3.572 0.022 18 0 "[    .    1    .    2]" 1 
        69 1  6 VAL HA  1 19 TRP HD1  . . 3.170 2.494 2.368 3.066     .  0 0 "[    .    1    .    2]" 1 
        70 1  6 VAL HA  1 19 TRP HE1  . . 3.160 2.621 2.359 3.158     .  0 0 "[    .    1    .    2]" 1 
        71 1  6 VAL HA  1 19 TRP HZ2  . . 5.400 4.819 4.658 5.171     .  0 0 "[    .    1    .    2]" 1 
        72 1  6 VAL HA  1 20 PRO HB2  . . 4.920 4.047 3.635 4.431     .  0 0 "[    .    1    .    2]" 1 
        73 1  6 VAL HB  1  7 GLY H    . . 4.000 2.985 2.285 3.963     .  0 0 "[    .    1    .    2]" 1 
        74 1  6 VAL HB  1  8 GLY H    . . 5.460 5.014 4.618 5.475 0.015  2 0 "[    .    1    .    2]" 1 
        75 1  6 VAL QG  1  7 GLY H    . . 3.590 3.154 2.008 3.526     .  0 0 "[    .    1    .    2]" 1 
        76 1  6 VAL QG  1  7 GLY QA   . . 4.110 3.381 2.785 3.617     .  0 0 "[    .    1    .    2]" 1 
        77 1  6 VAL QG  1 19 TRP HD1  . . 4.300 3.672 3.500 4.035     .  0 0 "[    .    1    .    2]" 1 
        78 1  6 VAL QG  1 19 TRP HE1  . . 3.780 2.412 1.949 3.556     .  0 0 "[    .    1    .    2]" 1 
        79 1  6 VAL QG  1 19 TRP HZ2  . . 4.510 3.537 3.171 4.532 0.022 15 0 "[    .    1    .    2]" 1 
        80 1  6 VAL QG  1 20 PRO HA   . . 5.310 3.317 2.917 3.832     .  0 0 "[    .    1    .    2]" 1 
        81 1  6 VAL QG  1 20 PRO HB2  . . 3.940 2.890 2.174 3.816     .  0 0 "[    .    1    .    2]" 1 
        82 1  6 VAL QG  1 21 VAL HA   . . 5.500 4.258 3.822 5.300     .  0 0 "[    .    1    .    2]" 1 
        83 1  7 GLY H   1  8 GLY H    . . 3.390 2.477 2.236 2.715     .  0 0 "[    .    1    .    2]" 1 
        84 1  7 GLY H   1  8 GLY QA   . . 4.820 4.387 4.113 4.569     .  0 0 "[    .    1    .    2]" 1 
        85 1  7 GLY H   1  9 THR H    . . 4.430 3.846 3.288 4.166     .  0 0 "[    .    1    .    2]" 1 
        86 1  7 GLY H   1 19 TRP HE1  . . 5.150 4.930 4.807 5.176 0.026 14 0 "[    .    1    .    2]" 1 
        87 1  7 GLY QA  1  8 GLY H    . . 3.110 2.870 2.811 2.924     .  0 0 "[    .    1    .    2]" 1 
        88 1  8 GLY H   1  9 THR H    . . 3.410 2.383 2.105 2.841     .  0 0 "[    .    1    .    2]" 1 
        89 1  8 GLY H   1  9 THR MG   . . 4.280 3.603 3.362 4.385 0.105 20 0 "[    .    1    .    2]" 1 
        90 1  8 GLY H   1 19 TRP HD1  . . 3.590 3.109 2.741 3.462     .  0 0 "[    .    1    .    2]" 1 
        91 1  8 GLY H   1 19 TRP HE1  . . 4.890 4.886 4.489 4.938 0.048 20 0 "[    .    1    .    2]" 1 
        92 1  8 GLY QA  1 19 TRP HD1  . . 3.800 3.363 3.030 3.825 0.025  4 0 "[    .    1    .    2]" 1 
        93 1  9 THR H   1  9 THR HB   . . 3.870 3.421 3.170 3.869     .  0 0 "[    .    1    .    2]" 1 
        94 1  9 THR H   1  9 THR MG   . . 4.000 2.183 1.920 3.323     .  0 0 "[    .    1    .    2]" 1 
        95 1  9 THR H   1 10 CYS QB   . . 4.330 3.932 3.639 4.272     .  0 0 "[    .    1    .    2]" 1 
        96 1  9 THR HA  1  9 THR MG   . . 3.680 3.139 2.266 3.201     .  0 0 "[    .    1    .    2]" 1 
        97 1  9 THR HB  1 10 CYS H    . . 4.580 4.399 3.659 4.648 0.068  2 0 "[    .    1    .    2]" 1 
        98 1  9 THR MG  1 10 CYS H    . . 4.360 4.169 3.790 4.297     .  0 0 "[    .    1    .    2]" 1 
        99 1  9 THR MG  1 10 CYS HA   . . 5.120 4.379 4.023 5.390 0.270 20 0 "[    .    1    .    2]" 1 
       100 1 10 CYS H   1 10 CYS QB   . . 3.570 2.811 2.420 3.160     .  0 0 "[    .    1    .    2]" 1 
       101 1 11 ASN H   1 12 THR H    . . 4.750 4.188 3.606 4.585     .  0 0 "[    .    1    .    2]" 1 
       102 1 11 ASN HA  1 11 ASN QD   . . 4.320 3.730 2.404 4.118     .  0 0 "[    .    1    .    2]" 1 
       103 1 11 ASN QB  1 11 ASN QD   . . 3.090 2.135 2.063 2.337     .  0 0 "[    .    1    .    2]" 1 
       104 1 11 ASN QB  1 11 ASN HD22 . . 3.660 3.263 3.214 3.350     .  0 0 "[    .    1    .    2]" 1 
       105 1 11 ASN QB  1 12 THR MG   . . 5.500 4.882 4.485 5.315     .  0 0 "[    .    1    .    2]" 1 
       106 1 12 THR H   1 12 THR HB   . . 3.740 3.513 3.350 3.723     .  0 0 "[    .    1    .    2]" 1 
       107 1 12 THR H   1 15 CYS QB   . . 4.280 3.537 3.057 3.793     .  0 0 "[    .    1    .    2]" 1 
       108 1 12 THR HA  1 12 THR MG   . . 3.270 2.019 1.950 2.191     .  0 0 "[    .    1    .    2]" 1 
       109 1 12 THR HA  1 13 PRO HD2  . . 3.510 2.442 2.332 2.489     .  0 0 "[    .    1    .    2]" 1 
       110 1 12 THR HA  1 13 PRO QD   . . 2.710 2.116 2.053 2.143     .  0 0 "[    .    1    .    2]" 1 
       111 1 12 THR HA  1 13 PRO HD3  . . 3.510 2.319 2.278 2.339     .  0 0 "[    .    1    .    2]" 1 
       112 1 12 THR HA  1 15 CYS H    . . 4.900 4.856 4.790 4.927 0.027 17 0 "[    .    1    .    2]" 1 
       113 1 12 THR HB  1 13 PRO QD   . . 3.630 2.293 2.055 2.686     .  0 0 "[    .    1    .    2]" 1 
       114 1 12 THR HB  1 15 CYS H    . . 4.140 3.516 3.141 3.733     .  0 0 "[    .    1    .    2]" 1 
       115 1 12 THR HB  1 15 CYS HB2  . . 4.300 2.941 2.095 3.752     .  0 0 "[    .    1    .    2]" 1 
       116 1 12 THR HB  1 15 CYS QB   . . 3.450 2.736 2.045 3.371     .  0 0 "[    .    1    .    2]" 1 
       117 1 12 THR HB  1 15 CYS HB3  . . 4.300 3.695 2.468 4.325 0.025  8 0 "[    .    1    .    2]" 1 
       118 1 12 THR MG  1 13 PRO HD2  . . 3.710 2.100 1.956 2.346     .  0 0 "[    .    1    .    2]" 1 
       119 1 12 THR MG  1 13 PRO QD   . . 3.100 2.063 1.925 2.295     .  0 0 "[    .    1    .    2]" 1 
       120 1 12 THR MG  1 13 PRO HD3  . . 3.710 3.036 2.847 3.248     .  0 0 "[    .    1    .    2]" 1 
       121 1 12 THR MG  1 15 CYS H    . . 4.950 4.904 4.671 4.964 0.014  4 0 "[    .    1    .    2]" 1 
       122 1 12 THR MG  1 15 CYS QB   . . 4.480 3.682 3.210 3.943     .  0 0 "[    .    1    .    2]" 1 
       123 1 13 PRO HA  1 14 GLY H    . . 2.680 2.336 2.263 2.412     .  0 0 "[    .    1    .    2]" 1 
       124 1 13 PRO HA  1 14 GLY QA   . . 4.450 3.907 3.898 3.919     .  0 0 "[    .    1    .    2]" 1 
       125 1 13 PRO QB  1 14 GLY H    . . 3.980 3.843 3.765 3.907     .  0 0 "[    .    1    .    2]" 1 
       126 1 13 PRO HB2 1 14 GLY H    . . 4.590 4.180 4.087 4.255     .  0 0 "[    .    1    .    2]" 1 
       127 1 13 PRO HB3 1 14 GLY H    . . 4.590 4.486 4.407 4.551     .  0 0 "[    .    1    .    2]" 1 
       128 1 13 PRO QD  1 14 GLY H    . . 4.910 4.588 4.472 4.701     .  0 0 "[    .    1    .    2]" 1 
       129 1 14 GLY H   1 15 CYS H    . . 3.220 2.059 1.898 2.206     .  0 0 "[    .    1    .    2]" 1 
       130 1 15 CYS H   1 15 CYS QB   . . 3.230 2.615 2.501 2.711     .  0 0 "[    .    1    .    2]" 1 
       131 1 15 CYS HA  1 16 THR H    . . 3.310 2.286 2.169 2.401     .  0 0 "[    .    1    .    2]" 1 
       132 1 15 CYS HA  1 24 HIS HD2  . . 5.340 4.974 4.467 5.303     .  0 0 "[    .    1    .    2]" 1 
       133 1 15 CYS HA  1 24 HIS HE1  . . 4.240 2.711 2.144 3.881     .  0 0 "[    .    1    .    2]" 1 
       134 1 15 CYS QB  1 16 THR H    . . 4.240 3.031 2.603 3.954     .  0 0 "[    .    1    .    2]" 1 
       135 1 15 CYS QB  1 23 GLY H    . . 5.340 4.877 3.834 5.366 0.026  6 0 "[    .    1    .    2]" 1 
       136 1 16 THR H   1 16 THR HB   . . 4.010 3.490 3.064 3.757     .  0 0 "[    .    1    .    2]" 1 
       137 1 16 THR H   1 16 THR MG   . . 4.290 3.434 3.024 3.911     .  0 0 "[    .    1    .    2]" 1 
       138 1 16 THR H   1 23 GLY H    . . 4.100 4.014 3.831 4.113 0.013 11 0 "[    .    1    .    2]" 1 
       139 1 16 THR HA  1 16 THR MG   . . 3.220 2.102 1.960 2.332     .  0 0 "[    .    1    .    2]" 1 
       140 1 16 THR HA  1 17 CYS H    . . 2.790 2.461 2.152 2.647     .  0 0 "[    .    1    .    2]" 1 
       141 1 16 THR HB  1 17 CYS H    . . 3.450 2.529 1.998 3.415     .  0 0 "[    .    1    .    2]" 1 
       142 1 16 THR HB  1 17 CYS QB   . . 4.650 4.355 4.090 4.658 0.008 19 0 "[    .    1    .    2]" 1 
       143 1 16 THR MG  1 17 CYS H    . . 3.630 2.922 1.993 3.557     .  0 0 "[    .    1    .    2]" 1 
       144 1 17 CYS H   1 17 CYS HB2  . . 3.200 2.699 2.243 3.094     .  0 0 "[    .    1    .    2]" 1 
       145 1 17 CYS H   1 17 CYS HB3  . . 3.200 2.592 2.476 3.413 0.213 14 0 "[    .    1    .    2]" 1 
       146 1 17 CYS H   1 18 SER H    . . 4.730 4.564 4.457 4.618     .  0 0 "[    .    1    .    2]" 1 
       147 1 17 CYS HA  1 18 SER H    . . 2.960 2.241 2.185 2.322     .  0 0 "[    .    1    .    2]" 1 
       148 1 17 CYS HA  1 18 SER QB   . . 4.430 4.185 3.888 4.417     .  0 0 "[    .    1    .    2]" 1 
       149 1 17 CYS HA  1 22 CYS HA   . . 4.240 2.781 2.643 2.872     .  0 0 "[    .    1    .    2]" 1 
       150 1 17 CYS HA  1 23 GLY H    . . 4.980 2.713 2.276 3.124     .  0 0 "[    .    1    .    2]" 1 
       151 1 17 CYS QB  1 18 SER H    . . 4.280 3.506 2.870 3.646     .  0 0 "[    .    1    .    2]" 1 
       152 1 17 CYS QB  1 23 GLY H    . . 5.340 4.716 4.242 5.001     .  0 0 "[    .    1    .    2]" 1 
       153 1 17 CYS HB2 1 18 SER H    . . 4.950 4.056 3.970 4.182     .  0 0 "[    .    1    .    2]" 1 
       154 1 17 CYS HB3 1 18 SER H    . . 4.950 3.858 2.925 4.021     .  0 0 "[    .    1    .    2]" 1 
       155 1 18 SER H   1 18 SER HB2  . . 4.010 2.947 2.659 3.290     .  0 0 "[    .    1    .    2]" 1 
       156 1 18 SER H   1 18 SER QB   . . 3.510 2.753 2.604 2.852     .  0 0 "[    .    1    .    2]" 1 
       157 1 18 SER H   1 18 SER HB3  . . 4.010 3.566 2.867 3.938     .  0 0 "[    .    1    .    2]" 1 
       158 1 18 SER H   1 19 TRP H    . . 4.210 2.796 2.737 2.987     .  0 0 "[    .    1    .    2]" 1 
       159 1 18 SER H   1 21 VAL H    . . 5.350 5.513 5.470 5.568 0.218 18 0 "[    .    1    .    2]" 1 
       160 1 18 SER H   1 21 VAL QG   . . 4.660 3.891 3.639 4.069     .  0 0 "[    .    1    .    2]" 1 
       161 1 18 SER H   1 22 CYS HA   . . 3.920 1.888 1.863 1.918     .  0 0 "[    .    1    .    2]" 1 
       162 1 18 SER H   1 22 CYS HB2  . . 5.330 3.675 3.141 4.391     .  0 0 "[    .    1    .    2]" 1 
       163 1 18 SER H   1 22 CYS HB3  . . 5.330 4.637 4.188 4.885     .  0 0 "[    .    1    .    2]" 1 
       164 1 18 SER H   1 23 GLY H    . . 4.160 3.187 2.997 3.545     .  0 0 "[    .    1    .    2]" 1 
       165 1 18 SER HA  1 19 TRP H    . . 2.840 2.629 2.558 2.680     .  0 0 "[    .    1    .    2]" 1 
       166 1 18 SER QB  1 21 VAL HB   . . 4.440 4.329 4.136 4.468 0.028 18 0 "[    .    1    .    2]" 1 
       167 1 18 SER QB  1 21 VAL QG   . . 3.570 2.098 1.939 2.298     .  0 0 "[    .    1    .    2]" 1 
       168 1 18 SER QB  1 23 GLY H    . . 3.860 3.310 2.898 3.852     .  0 0 "[    .    1    .    2]" 1 
       169 1 18 SER HB2 1 21 VAL QG   . . 4.070 2.662 1.983 3.612     .  0 0 "[    .    1    .    2]" 1 
       170 1 18 SER HB3 1 21 VAL QG   . . 4.070 2.608 1.964 3.160     .  0 0 "[    .    1    .    2]" 1 
       171 1 19 TRP H   1 19 TRP QB   . . 2.730 2.240 2.205 2.259     .  0 0 "[    .    1    .    2]" 1 
       172 1 19 TRP H   1 19 TRP HD1  . . 5.350 4.685 4.495 4.808     .  0 0 "[    .    1    .    2]" 1 
       173 1 19 TRP H   1 19 TRP HE3  . . 5.120 5.035 4.907 5.207 0.087 18 0 "[    .    1    .    2]" 1 
       174 1 19 TRP H   1 20 PRO HA   . . 5.500 4.692 4.685 4.698     .  0 0 "[    .    1    .    2]" 1 
       175 1 19 TRP HA  1 19 TRP HD1  . . 3.580 3.393 3.246 3.491     .  0 0 "[    .    1    .    2]" 1 
       176 1 19 TRP HA  1 19 TRP HE1  . . 5.270 5.088 4.971 5.167     .  0 0 "[    .    1    .    2]" 1 
       177 1 19 TRP HA  1 19 TRP HE3  . . 4.920 4.202 4.144 4.281     .  0 0 "[    .    1    .    2]" 1 
       178 1 19 TRP HA  1 20 PRO HA   . . 2.750 2.162 2.157 2.166     .  0 0 "[    .    1    .    2]" 1 
       179 1 19 TRP HA  1 20 PRO HB2  . . 4.610 4.288 4.286 4.289     .  0 0 "[    .    1    .    2]" 1 
       180 1 19 TRP HA  1 20 PRO HB3  . . 4.880 4.313 4.310 4.317     .  0 0 "[    .    1    .    2]" 1 
       181 1 19 TRP HA  1 21 VAL H    . . 3.580 3.386 3.315 3.429     .  0 0 "[    .    1    .    2]" 1 
       182 1 19 TRP QB  1 19 TRP HD1  . . 2.710 2.565 2.543 2.603     .  0 0 "[    .    1    .    2]" 1 
       183 1 19 TRP QB  1 19 TRP HE1  . . 4.680 4.420 4.412 4.433     .  0 0 "[    .    1    .    2]" 1 
       184 1 19 TRP QB  1 19 TRP HE3  . . 3.070 2.645 2.570 2.696     .  0 0 "[    .    1    .    2]" 1 
       185 1 19 TRP QB  1 20 PRO HA   . . 3.340 3.327 3.309 3.342 0.002 15 0 "[    .    1    .    2]" 1 
       186 1 19 TRP HD1 1 20 PRO HA   . . 3.310 3.189 3.160 3.220     .  0 0 "[    .    1    .    2]" 1 
       187 1 19 TRP HD1 1 20 PRO HB2  . . 5.500 5.601 5.576 5.627 0.127  8 0 "[    .    1    .    2]" 1 
       188 1 19 TRP HD1 1 20 PRO HB3  . . 5.250 5.039 4.952 5.165     .  0 0 "[    .    1    .    2]" 1 
       189 1 19 TRP HE1 1 20 PRO HA   . . 4.490 3.680 3.664 3.699     .  0 0 "[    .    1    .    2]" 1 
       190 1 19 TRP HE1 1 20 PRO HB2  . . 5.500 5.344 5.323 5.374     .  0 0 "[    .    1    .    2]" 1 
       191 1 19 TRP HE1 1 20 PRO HB3  . . 4.490 4.321 4.204 4.497 0.007 18 0 "[    .    1    .    2]" 1 
       192 1 19 TRP HE3 1 20 PRO HA   . . 4.800 3.787 3.715 3.834     .  0 0 "[    .    1    .    2]" 1 
       193 1 19 TRP HE3 1 20 PRO HB3  . . 5.500 4.320 4.210 4.393     .  0 0 "[    .    1    .    2]" 1 
       194 1 19 TRP HZ2 1 20 PRO HB2  . . 5.460 5.557 5.542 5.581 0.121 15 0 "[    .    1    .    2]" 1 
       195 1 19 TRP HZ2 1 20 PRO HB3  . . 5.500 3.979 3.908 4.093     .  0 0 "[    .    1    .    2]" 1 
       196 1 20 PRO HA  1 21 VAL QG   . . 4.940 4.432 4.410 4.449     .  0 0 "[    .    1    .    2]" 1 
       197 1 20 PRO HB2 1 21 VAL HA   . . 5.050 4.031 4.002 4.057     .  0 0 "[    .    1    .    2]" 1 
       198 1 20 PRO HB2 1 21 VAL QG   . . 4.720 3.525 3.434 3.574     .  0 0 "[    .    1    .    2]" 1 
       199 1 20 PRO HD2 1 21 VAL H    . . 3.870 2.662 2.650 2.673     .  0 0 "[    .    1    .    2]" 1 
       200 1 20 PRO HD2 1 21 VAL QG   . . 3.560 3.075 3.010 3.117     .  0 0 "[    .    1    .    2]" 1 
       201 1 20 PRO HD3 1 21 VAL QG   . . 4.300 4.278 4.260 4.301 0.001 13 0 "[    .    1    .    2]" 1 
       202 1 20 PRO QG  1 21 VAL H    . . 4.590 2.166 2.113 2.249     .  0 0 "[    .    1    .    2]" 1 
       203 1 20 PRO QG  1 21 VAL QG   . . 3.170 2.340 2.212 2.467     .  0 0 "[    .    1    .    2]" 1 
       204 1 20 PRO HG2 1 21 VAL QG   . . 3.930 2.362 2.229 2.495     .  0 0 "[    .    1    .    2]" 1 
       205 1 20 PRO HG3 1 21 VAL QG   . . 3.930 3.806 3.726 3.883     .  0 0 "[    .    1    .    2]" 1 
       206 1 21 VAL H   1 21 VAL HB   . . 3.800 3.616 3.611 3.620     .  0 0 "[    .    1    .    2]" 1 
       207 1 21 VAL H   1 21 VAL QG   . . 3.210 1.874 1.814 1.932     .  0 0 "[    .    1    .    2]" 1 
       208 1 21 VAL HA  1 21 VAL QG   . . 3.240 2.329 2.278 2.377     .  0 0 "[    .    1    .    2]" 1 
       209 1 21 VAL HA  1 22 CYS H    . . 2.940 2.702 2.614 2.731     .  0 0 "[    .    1    .    2]" 1 
       210 1 21 VAL HA  1 22 CYS QB   . . 4.490 3.922 3.869 3.978     .  0 0 "[    .    1    .    2]" 1 
       211 1 21 VAL HB  1 22 CYS H    . . 3.650 1.933 1.913 2.028     .  0 0 "[    .    1    .    2]" 1 
       212 1 21 VAL QG  1 22 CYS H    . . 3.570 2.513 2.420 2.817     .  0 0 "[    .    1    .    2]" 1 
       213 1 21 VAL QG  1 23 GLY H    . . 4.670 4.383 4.178 4.697 0.027  2 0 "[    .    1    .    2]" 1 
       214 1 22 CYS H   1 22 CYS HB2  . . 3.660 3.226 2.715 3.464     .  0 0 "[    .    1    .    2]" 1 
       215 1 22 CYS H   1 22 CYS HB3  . . 3.660 2.911 2.756 3.639     .  0 0 "[    .    1    .    2]" 1 
       216 1 22 CYS H   1 23 GLY H    . . 5.180 4.363 4.275 4.449     .  0 0 "[    .    1    .    2]" 1 
       217 1 22 CYS HA  1 23 GLY H    . . 3.090 2.271 2.204 2.445     .  0 0 "[    .    1    .    2]" 1 
       218 1 23 GLY QA  1 24 HIS H    . . 3.050 2.194 2.131 2.362     .  0 0 "[    .    1    .    2]" 1 
       219 1 23 GLY QA  1 24 HIS HA   . . 4.440 4.034 4.000 4.072     .  0 0 "[    .    1    .    2]" 1 
       220 1 23 GLY QA  1 24 HIS HD2  . . 4.090 3.135 2.854 3.503     .  0 0 "[    .    1    .    2]" 1 
       221 1 23 GLY HA2 1 24 HIS HD2  . . 4.750 3.660 3.254 4.166     .  0 0 "[    .    1    .    2]" 1 
       222 1 23 GLY HA3 1 24 HIS HD2  . . 4.750 3.415 3.078 3.766     .  0 0 "[    .    1    .    2]" 1 
       223 1 24 HIS H   1 24 HIS HB2  . . 3.530 2.921 2.801 2.977     .  0 0 "[    .    1    .    2]" 1 
       224 1 24 HIS H   1 24 HIS HB3  . . 4.020 3.930 3.865 3.949     .  0 0 "[    .    1    .    2]" 1 
       225 1 24 HIS H   1 24 HIS HD2  . . 3.620 3.334 2.902 3.624 0.004 11 0 "[    .    1    .    2]" 1 
       226 1 24 HIS H   1 28 GLY H    . . 4.700 3.440 2.882 3.799     .  0 0 "[    .    1    .    2]" 1 
       227 1 24 HIS HA  1 24 HIS HD2  . . 4.520 4.300 4.136 4.436     .  0 0 "[    .    1    .    2]" 1 
       228 1 24 HIS HA  1 25 PHE H    . . 3.300 2.675 2.399 2.724     .  0 0 "[    .    1    .    2]" 1 
       229 1 24 HIS HB2 1 24 HIS HD2  . . 3.270 2.828 2.767 2.928     .  0 0 "[    .    1    .    2]" 1 
       230 1 24 HIS HB2 1 28 GLY H    . . 4.600 2.145 1.944 2.863     .  0 0 "[    .    1    .    2]" 1 
       231 1 24 HIS HB2 1 29 VAL QG   . . 5.500 4.749 4.011 5.407     .  0 0 "[    .    1    .    2]" 1 
       232 1 24 HIS HD2 1 27 TRP H    . . 5.170 4.965 4.726 5.172 0.002  8 0 "[    .    1    .    2]" 1 
       233 1 24 HIS HD2 1 27 TRP HB3  . . 5.160 5.039 4.641 5.167 0.007  8 0 "[    .    1    .    2]" 1 
       234 1 24 HIS HD2 1 28 GLY QA   . . 4.120 3.621 1.987 4.121 0.001 17 0 "[    .    1    .    2]" 1 
       235 1 24 HIS HD2 1 29 VAL H    . . 4.420 2.229 1.950 3.021     .  0 0 "[    .    1    .    2]" 1 
       236 1 25 PHE H   1 25 PHE QB   . . 3.080 2.526 2.299 2.995     .  0 0 "[    .    1    .    2]" 1 
       237 1 25 PHE H   1 25 PHE QD   . . 4.320 3.822 2.585 4.323 0.003  8 0 "[    .    1    .    2]" 1 
       238 1 25 PHE HA  1 25 PHE QD   . . 3.220 2.930 2.446 3.251 0.031 19 0 "[    .    1    .    2]" 1 
       239 1 25 PHE QB  1 26 ARG H    . . 3.370 2.885 2.706 3.099     .  0 0 "[    .    1    .    2]" 1 
       240 1 25 PHE QB  1 26 ARG HA   . . 4.870 4.169 3.788 4.425     .  0 0 "[    .    1    .    2]" 1 
       241 1 25 PHE QD  1 26 ARG H    . . 4.160 3.607 2.742 4.063     .  0 0 "[    .    1    .    2]" 1 
       242 1 25 PHE QD  1 26 ARG HA   . . 4.810 3.926 3.336 4.863 0.053 10 0 "[    .    1    .    2]" 1 
       243 1 25 PHE QD  1 26 ARG QB   . . 4.670 3.974 3.566 4.461     .  0 0 "[    .    1    .    2]" 1 
       244 1 25 PHE QD  1 26 ARG QG   . . 4.580 3.980 2.693 4.568     .  0 0 "[    .    1    .    2]" 1 
       245 1 26 ARG H   1 26 ARG QB   . . 3.490 2.204 2.064 2.621     .  0 0 "[    .    1    .    2]" 1 
       246 1 26 ARG H   1 26 ARG QG   . . 4.260 3.590 2.169 4.046     .  0 0 "[    .    1    .    2]" 1 
       247 1 26 ARG H   1 27 TRP H    . . 3.710 2.625 2.433 2.773     .  0 0 "[    .    1    .    2]" 1 
       248 1 26 ARG H   1 27 TRP HB2  . . 5.070 5.003 4.801 5.088 0.018 19 0 "[    .    1    .    2]" 1 
       249 1 26 ARG HA  1 26 ARG QD   . . 5.060 3.715 2.375 4.173     .  0 0 "[    .    1    .    2]" 1 
       250 1 26 ARG HA  1 26 ARG HE   . . 5.330 4.690 3.789 5.226     .  0 0 "[    .    1    .    2]" 1 
       251 1 26 ARG HA  1 26 ARG QG   . . 4.000 2.217 2.006 2.612     .  0 0 "[    .    1    .    2]" 1 
       252 1 26 ARG QB  1 26 ARG HE   . . 4.760 3.611 2.175 4.232     .  0 0 "[    .    1    .    2]" 1 
       253 1 26 ARG QB  1 27 TRP H    . . 4.010 2.230 1.945 2.495     .  0 0 "[    .    1    .    2]" 1 
       254 1 26 ARG QB  1 27 TRP HD1  . . 3.780 3.618 2.944 3.785 0.005  3 0 "[    .    1    .    2]" 1 
       255 1 26 ARG QB  1 27 TRP HE1  . . 4.890 3.907 3.377 4.958 0.068 16 0 "[    .    1    .    2]" 1 
       256 1 26 ARG QB  1 27 TRP HE3  . . 5.500 4.736 4.563 5.599 0.099 16 0 "[    .    1    .    2]" 1 
       257 1 26 ARG QD  1 27 TRP H    . . 4.520 4.187 3.534 4.478     .  0 0 "[    .    1    .    2]" 1 
       258 1 26 ARG QD  1 27 TRP HD1  . . 4.250 3.970 2.510 4.297 0.047 13 0 "[    .    1    .    2]" 1 
       259 1 26 ARG QD  1 27 TRP HE1  . . 4.520 3.275 2.378 4.535 0.015 16 0 "[    .    1    .    2]" 1 
       260 1 27 TRP H   1 27 TRP HB2  . . 3.840 2.624 2.292 2.749     .  0 0 "[    .    1    .    2]" 1 
       261 1 27 TRP H   1 27 TRP HB3  . . 4.060 3.636 3.529 3.679     .  0 0 "[    .    1    .    2]" 1 
       262 1 27 TRP H   1 27 TRP HD1  . . 4.010 3.796 3.107 4.015 0.005 10 0 "[    .    1    .    2]" 1 
       263 1 27 TRP H   1 28 GLY H    . . 3.560 2.754 2.635 2.917     .  0 0 "[    .    1    .    2]" 1 
       264 1 27 TRP HA  1 27 TRP HD1  . . 4.290 2.664 2.480 4.421 0.131 16 0 "[    .    1    .    2]" 1 
       265 1 27 TRP HA  1 27 TRP HE1  . . 5.500 4.991 4.936 5.411     .  0 0 "[    .    1    .    2]" 1 
       266 1 27 TRP HA  1 27 TRP HE3  . . 5.500 5.010 2.170 5.253     .  0 0 "[    .    1    .    2]" 1 
       267 1 27 TRP HB2 1 27 TRP HE3  . . 4.110 2.505 2.402 4.214 0.104 16 0 "[    .    1    .    2]" 1 
       268 1 27 TRP HB2 1 28 GLY H    . . 3.710 1.968 1.939 2.236     .  0 0 "[    .    1    .    2]" 1 
       269 1 27 TRP HB2 1 29 VAL H    . . 4.220 3.128 2.551 3.942     .  0 0 "[    .    1    .    2]" 1 
       270 1 27 TRP HB2 1 29 VAL QG   . . 4.900 3.048 2.477 3.863     .  0 0 "[    .    1    .    2]" 1 
       271 1 27 TRP HB3 1 27 TRP HD1  . . 3.430 3.078 3.012 3.539 0.109 16 0 "[    .    1    .    2]" 1 
       272 1 27 TRP HB3 1 28 GLY H    . . 3.900 3.201 2.247 3.349     .  0 0 "[    .    1    .    2]" 1 
       273 1 27 TRP HB3 1 29 VAL H    . . 4.700 4.017 3.167 4.707 0.007 11 0 "[    .    1    .    2]" 1 
       274 1 27 TRP HB3 1 29 VAL QG   . . 4.620 2.723 2.402 3.450     .  0 0 "[    .    1    .    2]" 1 
       275 1 27 TRP HD1 1 28 GLY H    . . 5.490 5.266 4.753 5.341     .  0 0 "[    .    1    .    2]" 1 
       276 1 27 TRP HE3 1 28 GLY H    . . 4.520 3.669 3.525 4.752 0.232 16 0 "[    .    1    .    2]" 1 
       277 1 27 TRP HE3 1 28 GLY QA   . . 5.340 5.326 5.045 5.369 0.029 13 0 "[    .    1    .    2]" 1 
       278 1 27 TRP HE3 1 29 VAL QG   . . 5.500 4.045 3.179 5.123     .  0 0 "[    .    1    .    2]" 1 
       279 1 28 GLY H   1 29 VAL QG   . . 4.530 3.385 2.859 3.839     .  0 0 "[    .    1    .    2]" 1 
       280 1 28 GLY QA  1 29 VAL H    . . 2.960 2.651 2.335 2.876     .  0 0 "[    .    1    .    2]" 1 
       281 1 28 GLY QA  1 29 VAL QG   . . 3.550 3.368 3.216 3.661 0.111  5 0 "[    .    1    .    2]" 1 
       282 1 28 GLY HA2 1 29 VAL QG   . . 4.070 3.975 3.700 4.113 0.043  5 0 "[    .    1    .    2]" 1 
       283 1 28 GLY HA3 1 29 VAL QG   . . 4.070 3.652 3.390 4.106 0.036  5 0 "[    .    1    .    2]" 1 
       284 1 29 VAL H   1 29 VAL HB   . . 4.000 3.457 2.843 3.908     .  0 0 "[    .    1    .    2]" 1 
       285 1 29 VAL H   1 29 VAL QG   . . 3.140 2.418 2.007 2.897     .  0 0 "[    .    1    .    2]" 1 
    stop_

save_



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