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
619073 5y0j 36107 cing 4-filtered-FRED Wattos check violation distance


data_5y0j


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              68
    _Distance_constraint_stats_list.Viol_count                    184
    _Distance_constraint_stats_list.Viol_total                    360.093
    _Distance_constraint_stats_list.Viol_max                      0.901
    _Distance_constraint_stats_list.Viol_rms                      0.0589
    _Distance_constraint_stats_list.Viol_average_all_restraints   0.0132
    _Distance_constraint_stats_list.Viol_average_violations_only  0.0979
    _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 ALA 0.182 0.069 13 0 "[    .    1    .    2]" 
       1  2 PHE 8.851 0.901 12 5 "[    .    1*+  .** -2]" 
       1  3 CYS 0.307 0.077  8 0 "[    .    1    .    2]" 
       1  4 TRP 3.512 0.278 10 0 "[    .    1    .    2]" 
       1  5 ASN 0.000 0.000  . 0 "[    .    1    .    2]" 
       1  6 VAL 3.913 0.278 10 0 "[    .    1    .    2]" 
       1  7 CYS 1.450 0.133 16 0 "[    .    1    .    2]" 
       1  8 VAL 0.000 0.000  . 0 "[    .    1    .    2]" 
       1  9 TYR 0.117 0.064  8 0 "[    .    1    .    2]" 
       1 10 ARG 0.006 0.006 13 0 "[    .    1    .    2]" 
       1 11 ASN 0.182 0.069 13 0 "[    .    1    .    2]" 
       1 12 ALA 0.182 0.069 13 0 "[    .    1    .    2]" 
       1 13 VAL 0.000 0.000  . 0 "[    .    1    .    2]" 
       1 14 ARG 0.977 0.109  2 0 "[    .    1    .    2]" 
       1 15 VAL 0.335 0.059  4 0 "[    .    1    .    2]" 
       1 16 CYS 0.000 0.000  . 0 "[    .    1    .    2]" 
       1 17 HIS 0.459 0.083 14 0 "[    .    1    .    2]" 
       1 18 ARG 1.907 0.114 11 0 "[    .    1    .    2]" 
       1 19 ARG 2.544 0.210  3 0 "[    .    1    .    2]" 
       1 20 CYS 1.509 0.116 16 0 "[    .    1    .    2]" 
       1 21 ASN 5.193 0.901 12 5 "[    .    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  4 TRP H   1  4 TRP QB   2.994 . 4.114 3.134 2.997 3.209     .  0 0 "[    .    1    .    2]" 1 
        2 1  2 PHE H   1  2 PHE QB   2.427 . 3.163 2.424 2.250 3.169 0.006  6 0 "[    .    1    .    2]" 1 
        3 1  2 PHE QB  1  3 CYS H    2.884 . 3.924 3.702 2.402 3.998 0.074 11 0 "[    .    1    .    2]" 1 
        4 1  2 PHE QB  1  2 PHE QD   2.314 . 2.984 2.113 2.109 2.120     .  0 0 "[    .    1    .    2]" 1 
        5 1  2 PHE HB3 1  4 TRP HZ3  3.310 . 4.679 3.413 2.966 3.781     .  0 0 "[    .    1    .    2]" 1 
        6 1  4 TRP HE1 1 19 ARG QD   3.143 . 4.378 4.349 4.078 4.588 0.210  3 0 "[    .    1    .    2]" 1 
        7 1  4 TRP HZ2 1 19 ARG QD   2.734 . 3.668 2.773 2.455 3.454     .  0 0 "[    .    1    .    2]" 1 
        8 1 19 ARG QD  1 19 ARG HE   2.436 . 3.178 2.475 2.438 2.496     .  0 0 "[    .    1    .    2]" 1 
        9 1 18 ARG QD  1 18 ARG HE   2.499 . 3.280 2.422 2.263 2.493     .  0 0 "[    .    1    .    2]" 1 
       10 1  4 TRP HZ3 1 21 ASN QB   2.881 . 3.919 2.265 1.912 3.073     .  0 0 "[    .    1    .    2]" 1 
       11 1 14 ARG HA  1 14 ARG QD   2.990 . 4.108 4.076 3.946 4.217 0.109  2 0 "[    .    1    .    2]" 1 
       12 1 14 ARG H   1 14 ARG QD   3.374 . 4.797 4.668 4.364 4.798 0.001 11 0 "[    .    1    .    2]" 1 
       13 1 14 ARG QD  1 14 ARG HE   2.558 . 3.376 2.445 2.309 2.495     .  0 0 "[    .    1    .    2]" 1 
       14 1  9 TYR QE  1 14 ARG QD   2.933 . 4.008 3.127 2.462 4.072 0.064  8 0 "[    .    1    .    2]" 1 
       15 1 19 ARG QD  1 20 CYS HB2  3.143 . 4.378 4.428 4.106 4.494 0.116 16 0 "[    .    1    .    2]" 1 
       16 1  3 CYS HB3 1 18 ARG QD   3.281 . 4.626 3.719 2.173 4.398     .  0 0 "[    .    1    .    2]" 1 
       17 1 10 ARG HB3 1 10 ARG QD   3.029 . 4.176 2.605 2.303 3.503     .  0 0 "[    .    1    .    2]" 1 
       18 1 10 ARG HA  1 10 ARG HB2  3.339 . 4.732 2.256 2.150 2.391     .  0 0 "[    .    1    .    2]" 1 
       19 1 18 ARG QB  1 19 ARG H    2.989 . 4.106 3.945 3.890 3.982     .  0 0 "[    .    1    .    2]" 1 
       20 1 18 ARG H   1 18 ARG QB   2.156 . 2.737 2.334 2.303 2.357     .  0 0 "[    .    1    .    2]" 1 
       21 1 10 ARG HB2 1 10 ARG HE   3.215 . 4.507 2.225 1.917 2.542 0.006 13 0 "[    .    1    .    2]" 1 
       22 1 18 ARG QB  1 18 ARG HE   3.078 . 4.262 3.684 2.371 4.054     .  0 0 "[    .    1    .    2]" 1 
       23 1 18 ARG QB  1 18 ARG HD2  2.562 . 3.383 2.342 2.243 2.732     .  0 0 "[    .    1    .    2]" 1 
       24 1  1 ALA MB  1 21 ASN QB   3.246 . 4.563 4.017 3.674 4.357     .  0 0 "[    .    1    .    2]" 1 
       25 1  1 ALA MB  1 20 CYS HB2  2.921 . 3.988 3.579 3.204 4.057 0.069 13 0 "[    .    1    .    2]" 1 
       26 1 10 ARG QD  1 10 ARG QG   2.982 . 4.093 2.038 1.994 2.089     .  0 0 "[    .    1    .    2]" 1 
       27 1 18 ARG H   1 18 ARG QG   2.908 . 3.965 4.015 3.953 4.079 0.114 11 0 "[    .    1    .    2]" 1 
       28 1 18 ARG HE  1 18 ARG QG   3.005 . 4.134 2.360 2.239 2.644     .  0 0 "[    .    1    .    2]" 1 
       29 1  3 CYS HB3 1 18 ARG QG   2.562 . 3.382 2.563 2.180 2.823     .  0 0 "[    .    1    .    2]" 1 
       30 1 18 ARG QB  1 18 ARG HG3  2.070 . 2.606 2.122 2.109 2.131     .  0 0 "[    .    1    .    2]" 1 
       31 1  4 TRP H   1 18 ARG QG   3.138 . 4.369 3.802 3.461 4.408 0.039 10 0 "[    .    1    .    2]" 1 
       32 1 18 ARG QG  1 19 ARG H    2.730 . 3.661 3.397 3.169 3.612     .  0 0 "[    .    1    .    2]" 1 
       33 1  3 CYS HB2 1 18 ARG QG   3.077 . 4.260 3.581 3.147 3.979     .  0 0 "[    .    1    .    2]" 1 
       34 1 14 ARG HB2 1 14 ARG QD   2.530 . 3.330 2.582 2.299 3.081     .  0 0 "[    .    1    .    2]" 1 
       35 1 19 ARG QD  1 19 ARG HG3  2.591 . 3.430 2.172 2.157 2.178     .  0 0 "[    .    1    .    2]" 1 
       36 1 14 ARG QD  1 14 ARG HG3  2.587 . 3.424 2.253 2.169 2.403     .  0 0 "[    .    1    .    2]" 1 
       37 1 19 ARG QD  1 19 ARG HG2  2.627 . 3.489 2.370 2.275 2.417     .  0 0 "[    .    1    .    2]" 1 
       38 1  6 VAL QG  1  7 CYS H    2.298 . 2.958 3.030 2.988 3.091 0.133 16 0 "[    .    1    .    2]" 1 
       39 1  6 VAL H   1  6 VAL QG   2.180 . 2.774 2.163 2.033 2.337     .  0 0 "[    .    1    .    2]" 1 
       40 1  4 TRP HZ2 1  6 VAL QG   2.534 . 3.336 3.436 3.380 3.614 0.278 10 0 "[    .    1    .    2]" 1 
       41 1  6 VAL HB  1  6 VAL QG   2.014 . 2.521 1.896 1.892 1.900     .  0 0 "[    .    1    .    2]" 1 
       42 1  4 TRP HE1 1  6 VAL QG   2.201 . 2.807 1.743 1.690 1.815     .  0 0 "[    .    1    .    2]" 1 
       43 1  4 TRP HD1 1  6 VAL QG   2.264 . 2.905 2.667 2.428 2.827     .  0 0 "[    .    1    .    2]" 1 
       44 1 14 ARG HG2 1 15 VAL H    2.319 . 2.991 1.955 1.857 2.218     .  0 0 "[    .    1    .    2]" 1 
       45 1  8 VAL HB  1  8 VAL MG1  2.296 . 2.955 1.953 1.853 2.056     .  0 0 "[    .    1    .    2]" 1 
       46 1  4 TRP H   1 18 ARG QD   3.750 . 5.507 4.970 3.238 5.587 0.080  3 0 "[    .    1    .    2]" 1 
       47 1 14 ARG QD  1 15 VAL H    3.653 . 5.321 5.240 4.653 5.380 0.059  4 0 "[    .    1    .    2]" 1 
       48 1 10 ARG QD  1 11 ASN H    3.951 . 5.903 4.765 2.637 5.640     .  0 0 "[    .    1    .    2]" 1 
       49 1 10 ARG H   1 10 ARG QD   3.985 . 5.970 4.545 3.910 4.914     .  0 0 "[    .    1    .    2]" 1 
       50 1  1 ALA MB  1 21 ASN HD22 2.889 . 3.932 3.624 2.219 3.904     .  0 0 "[    .    1    .    2]" 1 
       51 1  2 PHE QB  1 21 ASN HD21 3.906 . 5.813 3.988 2.414 5.824 0.011  6 0 "[    .    1    .    2]" 1 
       52 1  4 TRP HH2 1 19 ARG QD   3.503 . 5.037 2.780 2.419 4.230     .  0 0 "[    .    1    .    2]" 1 
       53 1  9 TYR QB  1  9 TYR QE   3.709 . 5.428 3.933 3.929 3.939     .  0 0 "[    .    1    .    2]" 1 
       54 1  3 CYS HB3 1 18 ARG QB   3.363 . 4.777 4.657 4.239 4.854 0.077  8 0 "[    .    1    .    2]" 1 
       55 1  1 ALA HA  1 20 CYS HB3  3.426 . 4.893 4.018 3.759 4.434     .  0 0 "[    .    1    .    2]" 1 
       56 1 10 ARG HB2 1 11 ASN HB2  3.615 . 5.249 3.507 3.247 3.809     .  0 0 "[    .    1    .    2]" 1 
       57 1  4 TRP HB3 1  4 TRP HZ3  3.454 . 4.945 2.281 1.916 3.147 0.047 19 0 "[    .    1    .    2]" 1 
       58 1  2 PHE QB  1 21 ASN HD22 3.454 . 4.945 4.001 1.911 5.846 0.901 12 5 "[    .    1*+  .** -2]" 1 
       59 1  6 VAL HB  1 17 HIS HD2  3.524 . 5.076 4.972 3.869 5.159 0.083 14 0 "[    .    1    .    2]" 1 
       60 1  5 ASN H   1  6 VAL MG2  3.133 . 4.360 3.776 3.686 3.863     .  0 0 "[    .    1    .    2]" 1 
       61 1 19 ARG HA  1 19 ARG QD   3.793 . 5.591 3.475 2.315 3.763     .  0 0 "[    .    1    .    2]" 1 
       62 1  8 VAL MG1 1 10 ARG QD   3.489 . 5.010 3.030 2.118 3.975     .  0 0 "[    .    1    .    2]" 1 
       63 1 19 ARG HB3 1 19 ARG QD   2.899 . 3.950 3.455 3.420 3.526     .  0 0 "[    .    1    .    2]" 1 
       64 1 19 ARG HB2 1 19 ARG QD   2.631 . 3.497 2.514 2.368 3.040     .  0 0 "[    .    1    .    2]" 1 
       65 1 14 ARG QD  1 14 ARG HG2  2.589 . 3.427 2.298 2.161 2.395     .  0 0 "[    .    1    .    2]" 1 
       66 1  8 VAL MG1 1 10 ARG H    2.580 . 3.412 2.975 2.794 3.212     .  0 0 "[    .    1    .    2]" 1 
       67 1  2 PHE QB  1  2 PHE QE   2.767 . 3.724 3.907 3.901 3.914 0.190 11 0 "[    .    1    .    2]" 1 
       68 1  6 VAL HA  1  6 VAL QG   2.622 . 3.482 1.988 1.968 2.100     .  0 0 "[    .    1    .    2]" 1 
    stop_

save_


save_distance_constraint_statistics_2
    _Distance_constraint_stats_list.Sf_category                   distance_constraint_statistics
    _Distance_constraint_stats_list.Constraint_list_ID            2
    _Distance_constraint_stats_list.Constraint_count              251
    _Distance_constraint_stats_list.Viol_count                    346
    _Distance_constraint_stats_list.Viol_total                    597.945
    _Distance_constraint_stats_list.Viol_max                      0.557
    _Distance_constraint_stats_list.Viol_rms                      0.0307
    _Distance_constraint_stats_list.Viol_average_all_restraints   0.0060
    _Distance_constraint_stats_list.Viol_average_violations_only  0.0864
    _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  1 ALA  0.720 0.274 13 0 "[    .    1    .    2]" 
       1  2 PHE  1.742 0.274 13 0 "[    .    1    .    2]" 
       1  3 CYS  0.195 0.049  5 0 "[    .    1    .    2]" 
       1  4 TRP  1.620 0.134  5 0 "[    .    1    .    2]" 
       1  5 ASN  0.000 0.000  . 0 "[    .    1    .    2]" 
       1  6 VAL  2.263 0.134  5 0 "[    .    1    .    2]" 
       1  7 CYS  0.000 0.000  . 0 "[    .    1    .    2]" 
       1  8 VAL  5.457 0.288  1 0 "[    .    1    .    2]" 
       1  9 TYR  5.262 0.149 15 0 "[    .    1    .    2]" 
       1 10 ARG  5.172 0.333  7 0 "[    .    1    .    2]" 
       1 11 ASN  1.363 0.333  7 0 "[    .    1    .    2]" 
       1 12 ALA  1.681 0.119 14 0 "[    .    1    .    2]" 
       1 13 VAL  3.821 0.557  2 1 "[ +  .    1    .    2]" 
       1 14 ARG 10.255 0.453  2 0 "[    .    1    .    2]" 
       1 15 VAL  1.526 0.184  6 0 "[    .    1    .    2]" 
       1 16 CYS  0.911 0.102 10 0 "[    .    1    .    2]" 
       1 17 HIS  2.246 0.102 10 0 "[    .    1    .    2]" 
       1 18 ARG  0.771 0.094 11 0 "[    .    1    .    2]" 
       1 19 ARG  2.210 0.130 10 0 "[    .    1    .    2]" 
       1 20 CYS  0.905 0.130 10 0 "[    .    1    .    2]" 
       1 21 ASN  0.352 0.071 16 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  8 VAL H   1 15 VAL H    2.543 . 3.351 2.993 2.427 3.217     .  0 0 "[    .    1    .    2]" 2 
         2 1  4 TRP H   1 19 ARG H    2.553 . 3.368 3.074 2.903 3.317     .  0 0 "[    .    1    .    2]" 2 
         3 1 11 ASN H   1 12 ALA H    2.702 . 3.614 2.585 2.512 2.664     .  0 0 "[    .    1    .    2]" 2 
         4 1 10 ARG H   1 13 VAL H    2.528 . 3.327 3.021 2.695 3.286     .  0 0 "[    .    1    .    2]" 2 
         5 1 12 ALA H   1 13 VAL H    2.494 . 3.272 2.666 2.598 2.777     .  0 0 "[    .    1    .    2]" 2 
         6 1  4 TRP H   1  4 TRP HE3  2.651 . 3.530 3.099 2.701 3.422     .  0 0 "[    .    1    .    2]" 2 
         7 1  2 PHE QD  1  4 TRP HE3  2.745 . 3.687 2.174 1.909 2.819     .  0 0 "[    .    1    .    2]" 2 
         8 1  4 TRP HD1 1  5 ASN H    3.437 . 4.913 3.229 2.840 3.683     .  0 0 "[    .    1    .    2]" 2 
         9 1  4 TRP HZ3 1 21 ASN H    2.840 . 3.848 3.081 2.679 3.901 0.053  2 0 "[    .    1    .    2]" 2 
        10 1  2 PHE QD  1  4 TRP HZ3  3.024 . 4.167 2.536 2.093 3.578     .  0 0 "[    .    1    .    2]" 2 
        11 1  9 TYR H   1  9 TYR QD   2.841 . 3.850 3.418 3.023 3.971 0.121  6 0 "[    .    1    .    2]" 2 
        12 1 16 CYS HA  1 17 HIS H    2.135 . 2.705 2.115 2.097 2.153     .  0 0 "[    .    1    .    2]" 2 
        13 1  8 VAL H   1 16 CYS HA   2.896 . 3.945 3.346 3.013 3.533     .  0 0 "[    .    1    .    2]" 2 
        14 1  7 CYS HA  1 17 HIS H    2.929 . 4.002 3.492 3.219 3.744     .  0 0 "[    .    1    .    2]" 2 
        15 1  7 CYS HA  1  8 VAL H    2.130 . 2.697 2.106 2.072 2.147     .  0 0 "[    .    1    .    2]" 2 
        16 1  7 CYS HA  1 16 CYS HA   2.250 . 2.883 1.908 1.843 2.034     .  0 0 "[    .    1    .    2]" 2 
        17 1  3 CYS HA  1  4 TRP H    2.225 . 2.844 2.237 2.110 2.321     .  0 0 "[    .    1    .    2]" 2 
        18 1  3 CYS HA  1  4 TRP HE3  2.834 . 3.838 3.015 2.552 3.846 0.008 10 0 "[    .    1    .    2]" 2 
        19 1 20 CYS HA  1 21 ASN H    2.472 . 3.236 2.338 2.155 2.611     .  0 0 "[    .    1    .    2]" 2 
        20 1  3 CYS HA  1 20 CYS HA   2.623 . 3.483 1.983 1.870 2.180     .  0 0 "[    .    1    .    2]" 2 
        21 1  5 ASN HA  1  6 VAL H    2.534 . 3.337 2.117 2.089 2.147     .  0 0 "[    .    1    .    2]" 2 
        22 1  9 TYR HA  1 10 ARG H    2.775 . 3.738 2.152 2.103 2.207     .  0 0 "[    .    1    .    2]" 2 
        23 1  8 VAL HA  1  9 TYR H    2.891 . 3.936 2.168 2.145 2.208     .  0 0 "[    .    1    .    2]" 2 
        24 1 10 ARG HA  1 11 ASN H    2.815 . 3.805 2.148 2.118 2.216     .  0 0 "[    .    1    .    2]" 2 
        25 1 19 ARG HA  1 20 CYS H    2.240 . 2.867 2.353 2.109 2.453     .  0 0 "[    .    1    .    2]" 2 
        26 1  6 VAL HA  1  7 CYS H    2.172 . 2.762 2.155 2.121 2.179     .  0 0 "[    .    1    .    2]" 2 
        27 1 11 ASN H   1 11 ASN HA   2.269 . 2.912 2.272 2.258 2.282     .  0 0 "[    .    1    .    2]" 2 
        28 1 13 VAL HA  1 14 ARG H    2.109 . 2.665 2.160 2.120 2.261     .  0 0 "[    .    1    .    2]" 2 
        29 1 11 ASN HA  1 12 ALA H    2.785 . 3.754 2.804 2.646 2.951     .  0 0 "[    .    1    .    2]" 2 
        30 1 13 VAL H   1 13 VAL HA   2.861 . 3.884 2.939 2.913 2.950     .  0 0 "[    .    1    .    2]" 2 
        31 1 15 VAL HA  1 16 CYS H    2.079 . 2.620 2.135 2.118 2.193     .  0 0 "[    .    1    .    2]" 2 
        32 1  1 ALA HA  1  2 PHE H    2.420 . 3.152 2.324 2.122 3.426 0.274 13 0 "[    .    1    .    2]" 2 
        33 1 14 ARG HA  1 15 VAL H    2.114 . 2.673 2.175 2.142 2.213     .  0 0 "[    .    1    .    2]" 2 
        34 1 10 ARG H   1 14 ARG HA   3.426 . 4.893 3.599 3.244 3.873     .  0 0 "[    .    1    .    2]" 2 
        35 1 14 ARG H   1 14 ARG HA   2.836 . 3.842 2.893 2.867 2.932     .  0 0 "[    .    1    .    2]" 2 
        36 1  9 TYR QD  1 14 ARG HA   3.216 . 4.508 3.541 2.535 3.960     .  0 0 "[    .    1    .    2]" 2 
        37 1  9 TYR HA  1 14 ARG HA   2.706 . 3.621 2.452 2.216 2.640     .  0 0 "[    .    1    .    2]" 2 
        38 1 12 ALA H   1 12 ALA HA   2.295 . 2.953 2.257 2.252 2.261     .  0 0 "[    .    1    .    2]" 2 
        39 1 12 ALA HA  1 13 VAL H    3.037 . 4.190 3.103 2.943 3.303     .  0 0 "[    .    1    .    2]" 2 
        40 1  9 TYR QD  1 12 ALA HA   2.939 . 4.018 2.392 2.161 2.827     .  0 0 "[    .    1    .    2]" 2 
        41 1 21 ASN H   1 21 ASN QB   3.188 . 4.073 2.681 2.266 3.012     .  0 0 "[    .    1    .    2]" 2 
        42 1 21 ASN QB  1 21 ASN HD21 3.359 . 4.241 2.212 2.117 2.713     .  0 0 "[    .    1    .    2]" 2 
        43 1  4 TRP HB2 1  5 ASN H    2.343 . 3.029 2.337 2.161 2.476     .  0 0 "[    .    1    .    2]" 2 
        44 1  4 TRP HB3 1  4 TRP HE3  2.547 . 3.358 2.610 2.507 2.700     .  0 0 "[    .    1    .    2]" 2 
        45 1  4 TRP HB2 1  4 TRP HD1  2.495 . 3.273 2.661 2.606 2.757     .  0 0 "[    .    1    .    2]" 2 
        46 1 17 HIS H   1 17 HIS HB2  3.057 . 4.225 2.871 2.727 3.014     .  0 0 "[    .    1    .    2]" 2 
        47 1 17 HIS HB2 1 18 ARG H    2.753 . 3.701 3.719 3.542 3.795 0.094 11 0 "[    .    1    .    2]" 2 
        48 1 17 HIS H   1 17 HIS HB3  2.896 . 3.944 3.762 3.714 3.817     .  0 0 "[    .    1    .    2]" 2 
        49 1 17 HIS HB3 1 18 ARG H    2.719 . 3.643 3.120 2.833 3.366     .  0 0 "[    .    1    .    2]" 2 
        50 1  4 TRP HH2 1 21 ASN QB   2.695 . 3.603 2.645 2.102 3.467     .  0 0 "[    .    1    .    2]" 2 
        51 1 21 ASN QB  1 21 ASN HD22 3.190 . 4.462 3.262 3.202 3.457     .  0 0 "[    .    1    .    2]" 2 
        52 1 11 ASN H   1 11 ASN HB3  3.295 . 4.652 4.083 4.040 4.122     .  0 0 "[    .    1    .    2]" 2 
        53 1 11 ASN HA  1 11 ASN HB3  2.497 . 3.276 2.485 2.391 2.556     .  0 0 "[    .    1    .    2]" 2 
        54 1  7 CYS H   1  7 CYS QB   2.451 . 3.202 2.331 2.173 2.495     .  0 0 "[    .    1    .    2]" 2 
        55 1  7 CYS QB  1  8 VAL H    3.144 . 3.626 3.447 3.307 3.523     .  0 0 "[    .    1    .    2]" 2 
        56 1 16 CYS H   1 16 CYS HB2  2.404 . 3.126 2.388 2.195 2.562     .  0 0 "[    .    1    .    2]" 2 
        57 1 20 CYS HB3 1 21 ASN H    2.594 . 3.435 2.744 2.206 3.506 0.071 16 0 "[    .    1    .    2]" 2 
        58 1 20 CYS HA  1 20 CYS HB3  2.592 . 3.432 2.473 2.389 2.985     .  0 0 "[    .    1    .    2]" 2 
        59 1 20 CYS H   1 20 CYS HB3  2.848 . 3.862 3.756 3.040 3.854     .  0 0 "[    .    1    .    2]" 2 
        60 1  3 CYS HB2 1  4 TRP H    3.053 . 4.218 3.891 3.698 4.254 0.036 10 0 "[    .    1    .    2]" 2 
        61 1  3 CYS H   1  3 CYS HB2  2.551 . 3.365 2.673 2.312 2.842     .  0 0 "[    .    1    .    2]" 2 
        62 1 20 CYS HB2 1 21 ASN H    2.993 . 4.112 3.725 3.158 4.095     .  0 0 "[    .    1    .    2]" 2 
        63 1 20 CYS H   1 20 CYS HB2  2.531 . 3.332 2.719 2.328 3.001     .  0 0 "[    .    1    .    2]" 2 
        64 1 11 ASN HA  1 11 ASN HB2  2.923 . 3.991 3.028 3.020 3.032     .  0 0 "[    .    1    .    2]" 2 
        65 1 11 ASN H   1 11 ASN HB2  3.171 . 4.428 3.581 3.507 3.731     .  0 0 "[    .    1    .    2]" 2 
        66 1 11 ASN HB2 1 11 ASN HD21 3.341 . 4.736 2.376 2.186 3.506     .  0 0 "[    .    1    .    2]" 2 
        67 1  9 TYR H   1  9 TYR HB2  2.344 . 3.031 2.241 2.155 2.349     .  0 0 "[    .    1    .    2]" 2 
        68 1  9 TYR HB2 1  9 TYR QD   2.394 . 3.110 2.433 2.325 2.627     .  0 0 "[    .    1    .    2]" 2 
        69 1  9 TYR HB3 1 10 ARG H    3.072 . 4.251 3.985 3.886 4.187     .  0 0 "[    .    1    .    2]" 2 
        70 1  9 TYR H   1  9 TYR HB3  2.544 . 3.353 3.314 2.941 3.471 0.118  4 0 "[    .    1    .    2]" 2 
        71 1  9 TYR HB3 1 12 ALA H    3.294 . 4.651 4.163 3.529 4.628     .  0 0 "[    .    1    .    2]" 2 
        72 1  9 TYR HB3 1  9 TYR QD   2.316 . 2.987 2.377 2.266 2.491     .  0 0 "[    .    1    .    2]" 2 
        73 1  9 TYR HB3 1 12 ALA HA   3.183 . 4.449 3.861 3.223 4.480 0.031  6 0 "[    .    1    .    2]" 2 
        74 1  9 TYR HA  1  9 TYR HB3  2.949 . 4.036 2.784 2.679 2.962     .  0 0 "[    .    1    .    2]" 2 
        75 1  5 ASN H   1  5 ASN QB   2.276 . 2.924 2.663 2.283 2.861     .  0 0 "[    .    1    .    2]" 2 
        76 1  5 ASN QB  1  5 ASN HD21 2.827 . 3.826 2.193 2.148 2.254     .  0 0 "[    .    1    .    2]" 2 
        77 1  5 ASN QB  1  5 ASN HD22 3.315 . 4.689 3.262 3.208 3.308     .  0 0 "[    .    1    .    2]" 2 
        78 1 16 CYS HB3 1 17 HIS H    2.576 . 3.405 3.447 3.347 3.507 0.102 10 0 "[    .    1    .    2]" 2 
        79 1 16 CYS HA  1 16 CYS HB3  2.486 . 3.259 2.656 2.451 2.916     .  0 0 "[    .    1    .    2]" 2 
        80 1  3 CYS HB3 1  4 TRP H    2.530 . 3.330 2.940 2.640 3.205     .  0 0 "[    .    1    .    2]" 2 
        81 1  3 CYS H   1  3 CYS HB3  3.093 . 4.289 3.765 3.538 3.864     .  0 0 "[    .    1    .    2]" 2 
        82 1  3 CYS HB3 1 18 ARG HE   3.392 . 4.830 3.280 2.505 4.879 0.049  5 0 "[    .    1    .    2]" 2 
        83 1  3 CYS HA  1  3 CYS HB3  2.495 . 3.273 2.432 2.383 2.658     .  0 0 "[    .    1    .    2]" 2 
        84 1  5 ASN QB  1  7 CYS QB   3.693 . 5.398 4.846 4.626 5.026     .  0 0 "[    .    1    .    2]" 2 
        85 1  5 ASN QB  1  6 VAL H    2.960 . 4.055 3.406 3.139 3.519     .  0 0 "[    .    1    .    2]" 2 
        86 1  7 CYS QB  1 16 CYS HA   3.346 . 4.746 3.750 3.335 3.981     .  0 0 "[    .    1    .    2]" 2 
        87 1  8 VAL H   1  8 VAL HB   3.054 . 4.220 2.571 2.499 2.676     .  0 0 "[    .    1    .    2]" 2 
        88 1 10 ARG H   1 13 VAL HB   3.308 . 4.676 3.716 3.280 4.779 0.103  2 0 "[    .    1    .    2]" 2 
        89 1 13 VAL HB  1 14 ARG H    2.918 . 3.982 4.067 3.996 4.121 0.139  9 0 "[    .    1    .    2]" 2 
        90 1 13 VAL H   1 13 VAL HB   2.385 . 3.096 2.676 2.561 2.911     .  0 0 "[    .    1    .    2]" 2 
        91 1  8 VAL H   1 15 VAL HB   3.268 . 4.603 4.675 4.614 4.787 0.184  6 0 "[    .    1    .    2]" 2 
        92 1 15 VAL HA  1 15 VAL HB   2.972 . 4.076 2.502 2.469 2.564     .  0 0 "[    .    1    .    2]" 2 
        93 1 15 VAL H   1 15 VAL HB   2.512 . 6.000 3.617 2.949 3.769     .  0 0 "[    .    1    .    2]" 2 
        94 1 15 VAL HB  1 16 CYS H    3.285 . 4.634 3.584 3.285 4.397     .  0 0 "[    .    1    .    2]" 2 
        95 1 10 ARG HB3 1 11 ASN H    3.230 . 4.534 4.217 4.066 4.327     .  0 0 "[    .    1    .    2]" 2 
        96 1 10 ARG H   1 10 ARG HB3  2.733 . 3.667 2.771 2.584 3.152     .  0 0 "[    .    1    .    2]" 2 
        97 1  6 VAL HB  1 17 HIS H    3.049 . 4.211 3.114 2.751 3.398     .  0 0 "[    .    1    .    2]" 2 
        98 1 14 ARG H   1 14 ARG HB3  2.249 . 2.881 2.533 2.385 2.656     .  0 0 "[    .    1    .    2]" 2 
        99 1 14 ARG HB3 1 14 ARG HE   3.095 . 4.293 2.959 1.888 4.559 0.266  6 0 "[    .    1    .    2]" 2 
       100 1 14 ARG HB3 1 14 ARG HD2  2.585 . 3.420 3.217 2.385 3.745 0.325  1 0 "[    .    1    .    2]" 2 
       101 1  9 TYR QE  1 14 ARG HB3  3.338 . 4.731 4.194 3.578 4.678     .  0 0 "[    .    1    .    2]" 2 
       102 1 10 ARG H   1 10 ARG HB2  2.667 . 3.556 3.133 2.808 3.816 0.260 13 0 "[    .    1    .    2]" 2 
       103 1 10 ARG QG  1 11 ASN H    3.059 . 4.229 3.323 2.881 4.023     .  0 0 "[    .    1    .    2]" 2 
       104 1  1 ALA MB  1 21 ASN H    2.769 . 3.728 3.449 2.750 3.790 0.062  8 0 "[    .    1    .    2]" 2 
       105 1  1 ALA MB  1  2 PHE H    2.507 . 3.293 2.851 1.721 3.312 0.019  3 0 "[    .    1    .    2]" 2 
       106 1 12 ALA H   1 12 ALA MB   2.382 . 3.091 2.917 2.880 2.951     .  0 0 "[    .    1    .    2]" 2 
       107 1 12 ALA HA  1 12 ALA MB   2.140 . 2.713 2.124 2.118 2.131     .  0 0 "[    .    1    .    2]" 2 
       108 1  1 ALA MB  1 20 CYS HB3  2.701 . 3.613 2.639 2.104 3.426     .  0 0 "[    .    1    .    2]" 2 
       109 1 10 ARG HB3 1 10 ARG QG   2.457 . 3.212 2.317 2.152 2.413     .  0 0 "[    .    1    .    2]" 2 
       110 1 10 ARG H   1 10 ARG QG   3.345 . 4.744 3.626 2.131 4.178     .  0 0 "[    .    1    .    2]" 2 
       111 1 10 ARG HE  1 10 ARG QG   3.425 . 4.891 2.448 2.239 3.156     .  0 0 "[    .    1    .    2]" 2 
       112 1 14 ARG HB2 1 15 VAL H    3.266 . 4.599 4.472 4.233 4.559     .  0 0 "[    .    1    .    2]" 2 
       113 1 14 ARG H   1 14 ARG HB2  2.380 . 3.088 2.630 2.454 2.909     .  0 0 "[    .    1    .    2]" 2 
       114 1  9 TYR QD  1 14 ARG HB2  3.033 . 4.183 3.392 2.054 4.061     .  0 0 "[    .    1    .    2]" 2 
       115 1  9 TYR QE  1 14 ARG HB2  2.767 . 3.724 2.842 2.130 3.389     .  0 0 "[    .    1    .    2]" 2 
       116 1 14 ARG HA  1 14 ARG HB2  2.624 . 3.485 2.498 2.410 2.569     .  0 0 "[    .    1    .    2]" 2 
       117 1 19 ARG H   1 19 ARG HG3  3.261 . 4.590 2.895 2.487 4.245     .  0 0 "[    .    1    .    2]" 2 
       118 1 19 ARG HG3 1 20 CYS H    3.029 . 4.176 3.657 3.252 3.867     .  0 0 "[    .    1    .    2]" 2 
       119 1 19 ARG HE  1 19 ARG HG3  3.013 . 4.148 3.595 3.572 3.669     .  0 0 "[    .    1    .    2]" 2 
       120 1 19 ARG HA  1 19 ARG HG3  3.115 . 4.328 3.562 3.259 3.624     .  0 0 "[    .    1    .    2]" 2 
       121 1 14 ARG H   1 14 ARG HG3  3.085 . 4.275 4.475 4.388 4.615 0.340  2 0 "[    .    1    .    2]" 2 
       122 1 14 ARG HB3 1 14 ARG HG3  2.416 . 3.146 2.995 2.978 3.007     .  0 0 "[    .    1    .    2]" 2 
       123 1 14 ARG HB2 1 14 ARG HG3  1.922 . 2.384 2.409 2.340 2.488 0.104 16 0 "[    .    1    .    2]" 2 
       124 1 14 ARG HG3 1 15 VAL H    3.069 . 4.247 3.822 3.099 4.144     .  0 0 "[    .    1    .    2]" 2 
       125 1 14 ARG HE  1 14 ARG HG3  3.265 . 4.598 3.137 2.376 3.778     .  0 0 "[    .    1    .    2]" 2 
       126 1 14 ARG HA  1 14 ARG HG3  2.909 . 3.967 2.527 2.395 2.579     .  0 0 "[    .    1    .    2]" 2 
       127 1  7 CYS QB  1 14 ARG HG3  2.829 . 3.830 2.565 2.245 3.111     .  0 0 "[    .    1    .    2]" 2 
       128 1 19 ARG HA  1 19 ARG HG2  3.108 . 4.315 4.176 3.829 4.241     .  0 0 "[    .    1    .    2]" 2 
       129 1 19 ARG H   1 19 ARG HG2  3.223 . 4.522 3.676 3.356 4.601 0.079  3 0 "[    .    1    .    2]" 2 
       130 1 19 ARG HG2 1 20 CYS H    3.232 . 4.538 4.580 4.542 4.668 0.130 10 0 "[    .    1    .    2]" 2 
       131 1 19 ARG HE  1 19 ARG HG2  3.013 . 4.148 2.435 2.345 2.746     .  0 0 "[    .    1    .    2]" 2 
       132 1 13 VAL HB  1 13 VAL MG2  2.171 . 2.760 2.129 2.122 2.131     .  0 0 "[    .    1    .    2]" 2 
       133 1  8 VAL HB  1  8 VAL MG2  2.084 . 2.627 2.128 2.125 2.130     .  0 0 "[    .    1    .    2]" 2 
       134 1 13 VAL MG1 1 14 ARG H    2.266 . 2.908 2.658 2.467 3.361 0.453  2 0 "[    .    1    .    2]" 2 
       135 1 19 ARG HB2 1 19 ARG HE   2.517 . 3.309 2.500 1.890 2.828     .  0 0 "[    .    1    .    2]" 2 
       136 1 13 VAL HB  1 13 VAL MG1  2.154 . 2.734 2.125 2.118 2.128     .  0 0 "[    .    1    .    2]" 2 
       137 1  7 CYS QB  1 14 ARG HG2  2.521 . 3.316 2.615 2.143 3.121     .  0 0 "[    .    1    .    2]" 2 
       138 1 15 VAL HB  1 15 VAL QG   2.174 . 2.688 1.894 1.886 1.898     .  0 0 "[    .    1    .    2]" 2 
       139 1  8 VAL H   1 15 VAL QG   2.213 . 2.825 2.732 2.468 2.856 0.031 14 0 "[    .    1    .    2]" 2 
       140 1  8 VAL MG1 1 10 ARG HB3  2.834 . 3.838 3.433 2.404 3.901 0.063 10 0 "[    .    1    .    2]" 2 
       141 1  8 VAL MG1 1 10 ARG HB2  2.728 . 3.658 2.774 2.190 3.946 0.288  1 0 "[    .    1    .    2]" 2 
       142 1  8 VAL MG1 1 10 ARG QG   2.849 . 3.863 3.656 2.950 3.833     .  0 0 "[    .    1    .    2]" 2 
       143 1 11 ASN HB2 1 11 ASN HD22 3.778 . 5.562 3.545 3.459 4.061     .  0 0 "[    .    1    .    2]" 2 
       144 1  9 TYR HA  1 15 VAL H    3.868 . 5.739 3.575 3.399 3.765     .  0 0 "[    .    1    .    2]" 2 
       145 1  4 TRP H   1 20 CYS HA   3.491 . 5.014 3.516 3.295 3.671     .  0 0 "[    .    1    .    2]" 2 
       146 1  2 PHE QD  1  3 CYS H    3.558 . 5.140 3.509 3.077 4.088     .  0 0 "[    .    1    .    2]" 2 
       147 1  3 CYS H   1  4 TRP HE3  3.976 . 5.952 4.227 3.934 5.120     .  0 0 "[    .    1    .    2]" 2 
       148 1  7 CYS HA  1 15 VAL H    3.806 . 5.617 4.204 3.762 4.537     .  0 0 "[    .    1    .    2]" 2 
       149 1  2 PHE H   1  3 CYS H    3.888 . 5.778 4.373 3.532 4.545     .  0 0 "[    .    1    .    2]" 2 
       150 1  4 TRP H   1  4 TRP HD1  3.979 . 5.958 4.651 4.155 4.765     .  0 0 "[    .    1    .    2]" 2 
       151 1  4 TRP H   1  4 TRP HZ3  4.000 . 6.000 4.825 4.428 5.115     .  0 0 "[    .    1    .    2]" 2 
       152 1  4 TRP HH2 1 21 ASN H    4.191 . 6.387 4.597 4.064 5.437     .  0 0 "[    .    1    .    2]" 2 
       153 1  9 TYR QD  1 12 ALA H    3.995 . 5.990 3.756 3.330 4.093     .  0 0 "[    .    1    .    2]" 2 
       154 1  9 TYR QD  1 15 VAL H    4.192 . 6.388 5.139 4.429 5.488     .  0 0 "[    .    1    .    2]" 2 
       155 1  9 TYR QD  1 10 ARG H    3.617 . 5.252 4.212 3.967 4.446     .  0 0 "[    .    1    .    2]" 2 
       156 1  9 TYR QD  1 14 ARG H    3.612 . 5.243 4.400 3.739 4.903     .  0 0 "[    .    1    .    2]" 2 
       157 1  5 ASN H   1  5 ASN HD22 3.880 . 5.762 4.149 3.070 5.241     .  0 0 "[    .    1    .    2]" 2 
       158 1  9 TYR QE  1 14 ARG H    3.661 . 5.336 4.039 3.259 4.683     .  0 0 "[    .    1    .    2]" 2 
       159 1  4 TRP HE3 1 21 ASN H    4.066 . 6.132 4.391 4.043 5.070     .  0 0 "[    .    1    .    2]" 2 
       160 1  2 PHE H   1  2 PHE QD   4.351 . 6.717 4.143 3.125 4.404     .  0 0 "[    .    1    .    2]" 2 
       161 1  5 ASN H   1  5 ASN HD21 3.767 . 5.541 3.800 2.225 4.907     .  0 0 "[    .    1    .    2]" 2 
       162 1 13 VAL H   1 14 ARG H    3.625 . 5.268 4.389 4.250 4.490     .  0 0 "[    .    1    .    2]" 2 
       163 1  3 CYS H   1  4 TRP H    3.898 . 5.797 4.455 4.399 4.526     .  0 0 "[    .    1    .    2]" 2 
       164 1 20 CYS H   1 21 ASN H    3.459 . 4.955 4.426 4.325 4.522     .  0 0 "[    .    1    .    2]" 2 
       165 1 19 ARG H   1 20 CYS H    3.722 . 5.454 4.483 4.373 4.532     .  0 0 "[    .    1    .    2]" 2 
       166 1 14 ARG H   1 15 VAL H    3.535 . 5.097 4.246 4.092 4.524     .  0 0 "[    .    1    .    2]" 2 
       167 1 10 ARG H   1 12 ALA H    3.396 . 4.838 4.109 3.967 4.221     .  0 0 "[    .    1    .    2]" 2 
       168 1  4 TRP H   1  5 ASN H    3.796 . 5.597 4.385 4.357 4.413     .  0 0 "[    .    1    .    2]" 2 
       169 1 10 ARG H   1 11 ASN H    3.482 . 4.997 4.246 4.099 4.349     .  0 0 "[    .    1    .    2]" 2 
       170 1 15 VAL H   1 16 CYS H    3.265 . 4.598 4.314 4.151 4.433     .  0 0 "[    .    1    .    2]" 2 
       171 1  8 VAL H   1 14 ARG HA   3.863 . 5.729 4.280 4.055 4.577     .  0 0 "[    .    1    .    2]" 2 
       172 1  3 CYS HA  1  4 TRP HZ3  3.757 . 5.522 4.102 3.594 4.972     .  0 0 "[    .    1    .    2]" 2 
       173 1  4 TRP HE3 1 20 CYS HA   3.829 . 5.662 3.861 3.414 4.420     .  0 0 "[    .    1    .    2]" 2 
       174 1  4 TRP HZ3 1 20 CYS HA   3.615 . 5.248 3.694 2.980 4.498     .  0 0 "[    .    1    .    2]" 2 
       175 1 19 ARG HD2 1 20 CYS H    3.564 . 5.152 4.065 3.680 4.214     .  0 0 "[    .    1    .    2]" 2 
       176 1  2 PHE H   1 20 CYS HB3  3.773 . 5.553 4.293 3.202 5.557 0.004 16 0 "[    .    1    .    2]" 2 
       177 1  3 CYS HB3 1 19 ARG H    3.435 . 4.910 4.297 3.907 4.765     .  0 0 "[    .    1    .    2]" 2 
       178 1  6 VAL H   1 16 CYS HB3  3.359 . 4.770 4.436 4.110 4.789 0.019  9 0 "[    .    1    .    2]" 2 
       179 1  9 TYR HB2 1 10 ARG H    3.446 . 4.930 4.593 4.556 4.636     .  0 0 "[    .    1    .    2]" 2 
       180 1  7 CYS QB  1 15 VAL H    3.588 . 5.197 4.506 4.116 4.867     .  0 0 "[    .    1    .    2]" 2 
       181 1  5 ASN QB  1 17 HIS H    3.809 . 5.622 4.152 3.871 4.455     .  0 0 "[    .    1    .    2]" 2 
       182 1  8 VAL HB  1 15 VAL H    4.111 . 6.224 3.760 3.453 3.967     .  0 0 "[    .    1    .    2]" 2 
       183 1  8 VAL HB  1 10 ARG H    4.086 . 6.173 4.587 4.500 4.713     .  0 0 "[    .    1    .    2]" 2 
       184 1  4 TRP HE1 1  6 VAL HB   3.704 . 5.419 4.707 4.446 4.803     .  0 0 "[    .    1    .    2]" 2 
       185 1  4 TRP H   1 19 ARG HG2  3.946 . 5.892 4.894 4.473 5.475     .  0 0 "[    .    1    .    2]" 2 
       186 1  4 TRP HE1 1 19 ARG HG3  3.629 . 5.275 4.042 3.213 4.312     .  0 0 "[    .    1    .    2]" 2 
       187 1 11 ASN HB2 1 13 VAL H    3.515 . 5.059 3.511 3.158 4.119     .  0 0 "[    .    1    .    2]" 2 
       188 1  9 TYR HB3 1 13 VAL H    3.748 . 5.504 4.908 4.333 5.300     .  0 0 "[    .    1    .    2]" 2 
       189 1  3 CYS HB2 1 18 ARG HE   3.484 . 5.001 3.362 2.524 5.048 0.047  4 0 "[    .    1    .    2]" 2 
       190 1  7 CYS QB  1 14 ARG HE   3.865 . 5.733 3.974 2.080 5.038     .  0 0 "[    .    1    .    2]" 2 
       191 1 12 ALA MB  1 13 VAL H    2.680 . 3.578 3.492 3.292 3.614 0.036  2 0 "[    .    1    .    2]" 2 
       192 1 10 ARG QG  1 11 ASN HD21 3.737 . 5.483 3.169 1.867 4.222 0.124  2 0 "[    .    1    .    2]" 2 
       193 1 10 ARG HB3 1 11 ASN HD21 3.893 . 5.788 4.852 3.496 6.121 0.333  7 0 "[    .    1    .    2]" 2 
       194 1 10 ARG HB3 1 13 VAL H    3.639 . 5.294 4.646 4.304 5.609 0.315  1 0 "[    .    1    .    2]" 2 
       195 1  4 TRP HD1 1  6 VAL HB   3.511 . 5.052 5.098 4.742 5.186 0.134  5 0 "[    .    1    .    2]" 2 
       196 1 10 ARG HB3 1 11 ASN HD22 3.902 . 5.805 5.508 4.881 6.034 0.229  7 0 "[    .    1    .    2]" 2 
       197 1 10 ARG QG  1 11 ASN HD22 3.915 . 5.831 3.449 2.609 4.139     .  0 0 "[    .    1    .    2]" 2 
       198 1  9 TYR QE  1 12 ALA MB   3.005 . 4.134 3.760 2.697 4.239 0.105  3 0 "[    .    1    .    2]" 2 
       199 1  4 TRP HZ2 1 19 ARG HG3  3.443 . 4.925 3.808 2.572 4.338     .  0 0 "[    .    1    .    2]" 2 
       200 1  2 PHE QE  1 19 ARG HG3  4.213 . 6.432 6.494 6.452 6.545 0.113  3 0 "[    .    1    .    2]" 2 
       201 1  4 TRP HZ2 1 19 ARG HG2  3.411 . 4.865 3.512 2.507 4.055     .  0 0 "[    .    1    .    2]" 2 
       202 1 14 ARG HB2 1 14 ARG HE   3.428 . 4.897 3.274 2.164 4.516     .  0 0 "[    .    1    .    2]" 2 
       203 1  4 TRP HH2 1 19 ARG HG3  3.637 . 5.290 4.349 3.461 4.808     .  0 0 "[    .    1    .    2]" 2 
       204 1  9 TYR QD  1 14 ARG HG3  3.798 . 5.602 3.249 2.548 3.746     .  0 0 "[    .    1    .    2]" 2 
       205 1  9 TYR QE  1 14 ARG HG3  3.534 . 5.095 3.463 2.743 4.386     .  0 0 "[    .    1    .    2]" 2 
       206 1  4 TRP HH2 1 19 ARG HG2  3.615 . 5.249 4.776 4.426 5.100     .  0 0 "[    .    1    .    2]" 2 
       207 1 11 ASN HB3 1 13 VAL H    3.675 . 5.363 4.465 4.019 4.901     .  0 0 "[    .    1    .    2]" 2 
       208 1  3 CYS HB3 1 20 CYS HA   3.397 . 4.840 3.619 3.310 4.421     .  0 0 "[    .    1    .    2]" 2 
       209 1 10 ARG HA  1 10 ARG QG   3.864 . 5.730 2.712 2.316 3.341     .  0 0 "[    .    1    .    2]" 2 
       210 1  4 TRP HD1 1  6 VAL HA   3.628 . 5.274 3.344 3.079 3.653     .  0 0 "[    .    1    .    2]" 2 
       211 1  9 TYR QE  1 12 ALA HA   4.042 . 6.084 3.438 2.134 4.081     .  0 0 "[    .    1    .    2]" 2 
       212 1 19 ARG HA  1 20 CYS HB2  3.478 . 4.990 4.532 4.004 4.696     .  0 0 "[    .    1    .    2]" 2 
       213 1  7 CYS QB  1 14 ARG HB3  3.835 . 5.674 4.801 4.469 5.097     .  0 0 "[    .    1    .    2]" 2 
       214 1  8 VAL HB  1 15 VAL HB   3.874 . 5.750 4.890 4.613 5.341     .  0 0 "[    .    1    .    2]" 2 
       215 1  9 TYR HB2 1 12 ALA HA   3.696 . 5.403 5.381 4.934 5.522 0.119 14 0 "[    .    1    .    2]" 2 
       216 1  7 CYS QB  1 14 ARG HA   4.094 . 6.189 4.355 4.174 4.834     .  0 0 "[    .    1    .    2]" 2 
       217 1  7 CYS QB  1 14 ARG HB2  3.618 . 5.254 4.750 4.525 5.117     .  0 0 "[    .    1    .    2]" 2 
       218 1 10 ARG QG  1 11 ASN HB2  3.700 . 5.412 3.560 3.291 3.874     .  0 0 "[    .    1    .    2]" 2 
       219 1  6 VAL HB  1 17 HIS HB3  3.438 . 4.915 4.653 4.337 4.946 0.031 17 0 "[    .    1    .    2]" 2 
       220 1  4 TRP HB2 1  5 ASN QB   3.674 . 5.361 4.738 4.322 4.981     .  0 0 "[    .    1    .    2]" 2 
       221 1  9 TYR H   1 10 ARG H    3.413 . 4.869 4.130 4.071 4.182     .  0 0 "[    .    1    .    2]" 2 
       222 1  8 VAL MG2 1 17 HIS HE1  2.416 . 3.146 2.286 2.046 2.789     .  0 0 "[    .    1    .    2]" 2 
       223 1 15 VAL QG  1 17 HIS HE1  2.574 . 3.402 3.057 2.802 3.368     .  0 0 "[    .    1    .    2]" 2 
       224 1  6 VAL HB  1 17 HIS HE1  3.364 . 4.779 4.801 4.581 4.844 0.065  8 0 "[    .    1    .    2]" 2 
       225 1 15 VAL QG  1 17 HIS HD2  2.667 . 3.556 3.341 2.264 3.557 0.001  9 0 "[    .    1    .    2]" 2 
       226 1 17 HIS HB2 1 17 HIS HD2  3.145 . 4.381 3.974 3.963 3.983     .  0 0 "[    .    1    .    2]" 2 
       227 1  9 TYR HA  1  9 TYR QD   3.792 . 5.590 2.838 2.278 3.024     .  0 0 "[    .    1    .    2]" 2 
       228 1  7 CYS HA  1 16 CYS HB3  3.343 . 4.740 4.086 3.667 4.394     .  0 0 "[    .    1    .    2]" 2 
       229 1 19 ARG HB3 1 20 CYS H    3.332 . 4.720 4.054 3.936 4.381     .  0 0 "[    .    1    .    2]" 2 
       230 1 19 ARG HB2 1 20 CYS H    3.187 . 4.457 2.895 2.583 4.161     .  0 0 "[    .    1    .    2]" 2 
       231 1 13 VAL H   1 13 VAL MG2  2.563 . 3.384 2.540 2.257 3.941 0.557  2 1 "[ +  .    1    .    2]" 2 
       232 1 13 VAL H   1 13 VAL MG1  3.284 . 4.632 3.787 2.408 3.912     .  0 0 "[    .    1    .    2]" 2 
       233 1  8 VAL MG1 1  9 TYR H    3.022 . 4.163 2.556 2.456 2.619     .  0 0 "[    .    1    .    2]" 2 
       234 1  8 VAL MG1 1 10 ARG H    3.237 . 4.547 3.431 3.281 3.587     .  0 0 "[    .    1    .    2]" 2 
       235 1 10 ARG HB2 1 13 VAL HB   4.472 . 6.972 5.522 4.940 7.025 0.053  2 0 "[    .    1    .    2]" 2 
       236 1 10 ARG HB3 1 13 VAL HB   4.545 . 7.127 4.445 3.466 6.081     .  0 0 "[    .    1    .    2]" 2 
       237 1 14 ARG HA  1 15 VAL HB   4.065 . 6.131 5.594 4.380 5.832     .  0 0 "[    .    1    .    2]" 2 
       238 1  6 VAL H   1  6 VAL HB   2.424 . 3.158 2.593 2.504 2.709     .  0 0 "[    .    1    .    2]" 2 
       239 1 10 ARG H   1 14 ARG H    3.909 . 5.819 4.901 4.723 5.126     .  0 0 "[    .    1    .    2]" 2 
       240 1  4 TRP H   1 19 ARG HG3  3.731 . 5.471 3.313 2.873 4.401     .  0 0 "[    .    1    .    2]" 2 
       241 1 11 ASN HB2 1 12 ALA H    3.566 . 5.156 4.174 4.026 4.332     .  0 0 "[    .    1    .    2]" 2 
       242 1 11 ASN HB3 1 12 ALA H    3.411 . 4.865 4.441 4.390 4.514     .  0 0 "[    .    1    .    2]" 2 
       243 1  8 VAL HB  1  9 TYR H    2.909 . 3.967 4.082 4.049 4.116 0.149 15 0 "[    .    1    .    2]" 2 
       244 1  2 PHE QE  1  4 TRP HB3  2.798 . 3.777 2.704 2.172 3.785 0.008 11 0 "[    .    1    .    2]" 2 
       245 1 13 VAL HA  1 13 VAL MG2  2.868 . 3.896 2.456 2.243 2.503     .  0 0 "[    .    1    .    2]" 2 
       246 1 15 VAL HA  1 15 VAL QG   3.109 . 3.989 2.245 2.199 2.278     .  0 0 "[    .    1    .    2]" 2 
       247 1 14 ARG HA  1 14 ARG HG2  2.891 . 3.936 2.990 2.729 3.252     .  0 0 "[    .    1    .    2]" 2 
       248 1  9 TYR QD  1 13 VAL HA   3.500 . 5.031 4.511 3.837 5.005     .  0 0 "[    .    1    .    2]" 2 
       249 1  9 TYR QE  1 13 VAL HA   4.140 . 6.282 4.382 3.703 4.938     .  0 0 "[    .    1    .    2]" 2 
       250 1  9 TYR QE  1 14 ARG HA   3.869 . 5.741 4.270 4.039 4.600     .  0 0 "[    .    1    .    2]" 2 
       251 1  8 VAL HA  1  9 TYR QD   3.794 . 5.593 4.607 4.006 5.318     .  0 0 "[    .    1    .    2]" 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              7
    _Distance_constraint_stats_list.Viol_count                    10
    _Distance_constraint_stats_list.Viol_total                    3.354
    _Distance_constraint_stats_list.Viol_max                      0.052
    _Distance_constraint_stats_list.Viol_rms                      0.0056
    _Distance_constraint_stats_list.Viol_average_all_restraints   0.0012
    _Distance_constraint_stats_list.Viol_average_violations_only  0.0168
    _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  4 TRP 0.000 0.000  . 0 "[    .    1    .    2]" 
       1  6 VAL 0.164 0.052 20 0 "[    .    1    .    2]" 
       1  8 VAL 0.004 0.004 20 0 "[    .    1    .    2]" 
       1 10 ARG 0.000 0.000  . 0 "[    .    1    .    2]" 
       1 13 VAL 0.000 0.000  . 0 "[    .    1    .    2]" 
       1 15 VAL 0.004 0.004 20 0 "[    .    1    .    2]" 
       1 17 HIS 0.164 0.052 20 0 "[    .    1    .    2]" 
       1 19 ARG 0.000 0.000  . 0 "[    .    1    .    2]" 
    stop_

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

       1 1  6 VAL H 1 17 HIS O 2.200 . 2.700 1.784 1.678 2.055 0.052 20 0 "[    .    1    .    2]" 3 
       2 1  8 VAL H 1 15 VAL O 2.200 . 2.700 1.812 1.726 1.983 0.004 20 0 "[    .    1    .    2]" 3 
       3 1 10 ARG O 1 13 VAL H 2.200 . 2.700 2.119 1.819 2.603     .  0 0 "[    .    1    .    2]" 3 
       4 1  8 VAL O 1 15 VAL H 2.200 . 2.700 1.864 1.753 2.011     .  0 0 "[    .    1    .    2]" 3 
       5 1  6 VAL O 1 17 HIS H 2.200 . 2.700 1.852 1.747 1.947     .  0 0 "[    .    1    .    2]" 3 
       6 1  4 TRP O 1 19 ARG H 2.200 . 2.700 2.025 1.857 2.269     .  0 0 "[    .    1    .    2]" 3 
       7 1  4 TRP H 1 19 ARG O 2.200 . 2.700 1.907 1.744 2.079     .  0 0 "[    .    1    .    2]" 3 
    stop_

save_



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