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
571067 2mfa 19542 cing 4-filtered-FRED Wattos check violation distance


data_2mfa


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              860
    _Distance_constraint_stats_list.Viol_count                    997
    _Distance_constraint_stats_list.Viol_total                    2192.144
    _Distance_constraint_stats_list.Viol_max                      0.951
    _Distance_constraint_stats_list.Viol_rms                      0.0426
    _Distance_constraint_stats_list.Viol_average_all_restraints   0.0064
    _Distance_constraint_stats_list.Viol_average_violations_only  0.1099
    _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 LEU  3.097 0.172 18 0 "[    .    1    .    2]" 
       1  2 LYS  1.932 0.129  8 0 "[    .    1    .    2]" 
       1  3 CYS  0.977 0.126 10 0 "[    .    1    .    2]" 
       1  4 PHE  9.614 0.472  9 0 "[    .    1    .    2]" 
       1  5 GLN  5.119 0.330 17 0 "[    .    1    .    2]" 
       1  6 HIS  0.102 0.060  7 0 "[    .    1    .    2]" 
       1  7 GLY  0.000 0.000  . 0 "[    .    1    .    2]" 
       1  8 LYS  0.042 0.021  7 0 "[    .    1    .    2]" 
       1  9 VAL  0.047 0.047  1 0 "[    .    1    .    2]" 
       1 10 VAL  4.381 0.472  9 0 "[    .    1    .    2]" 
       1 11 THR  0.189 0.043  3 0 "[    .    1    .    2]" 
       1 12 CYS  1.497 0.127  1 0 "[    .    1    .    2]" 
       1 13 HIS 12.531 0.479 15 0 "[    .    1    .    2]" 
       1 14 ARG  8.400 0.479 15 0 "[    .    1    .    2]" 
       1 15 ASP  4.363 0.282 12 0 "[    .    1    .    2]" 
       1 16 MET  5.262 0.127  1 0 "[    .    1    .    2]" 
       1 17 LYS  1.155 0.086 19 0 "[    .    1    .    2]" 
       1 18 PHE  2.705 0.365 20 0 "[    .    1    .    2]" 
       1 19 CYS  0.059 0.027 12 0 "[    .    1    .    2]" 
       1 20 TYR  3.715 0.195 11 0 "[    .    1    .    2]" 
       1 21 HIS  8.360 0.596 10 6 "[  *-*    +* * .    2]" 
       1 22 ASN  1.447 0.086 16 0 "[    .    1    .    2]" 
       1 23 THR  8.060 0.429  3 0 "[    .    1    .    2]" 
       1 24 GLY  2.692 0.290  2 0 "[    .    1    .    2]" 
       1 25 MET  5.613 0.768  8 5 "[ * *-  + 1    .  * 2]" 
       1 26 PRO  5.776 0.768  8 5 "[ * *-  + 1    .  * 2]" 
       1 27 PHE  3.999 0.885  2 5 "[ +  .*   1    . -* *]" 
       1 28 ARG  2.294 0.324 11 0 "[    .    1    .    2]" 
       1 29 ASN  0.649 0.065 15 0 "[    .    1    .    2]" 
       1 30 LEU  8.303 0.885  2 5 "[ +  .*   1    . -* *]" 
       1 31 LYS  1.010 0.291  5 0 "[    .    1    .    2]" 
       1 32 LEU  2.623 0.233  9 0 "[    .    1    .    2]" 
       1 33 ILE  1.918 0.174 10 0 "[    .    1    .    2]" 
       1 34 LEU  1.283 0.083  8 0 "[    .    1    .    2]" 
       1 35 GLN  9.245 0.596 10 6 "[  *-*    +* * .    2]" 
       1 36 GLY  0.145 0.105  2 0 "[    .    1    .    2]" 
       1 37 CYS  0.730 0.172 18 0 "[    .    1    .    2]" 
       1 38 SER  2.996 0.535 15 3 "[  * .    1  - +    2]" 
       1 39 SER  0.783 0.095  1 0 "[    .    1    .    2]" 
       1 40 SER  3.922 0.535 15 3 "[  * .    1  - +    2]" 
       1 41 CYS  0.912 0.237  1 0 "[    .    1    .    2]" 
       1 42 SER  2.441 0.261 15 0 "[    .    1    .    2]" 
       1 43 GLU  1.335 0.121  9 0 "[    .    1    .    2]" 
       1 44 THR 10.362 0.951 15 7 "[* - . * *1    +**  2]" 
       1 45 GLU  1.633 0.470 13 0 "[    .    1    .    2]" 
       1 46 ASN  6.238 0.470 13 0 "[    .    1    .    2]" 
       1 47 ASN  8.543 0.951 15 7 "[* - . * *1    +**  2]" 
       1 48 LYS  3.572 0.267 19 0 "[    .    1    .    2]" 
       1 49 CYS  2.491 0.365 20 0 "[    .    1    .    2]" 
       1 50 CYS  0.032 0.031  5 0 "[    .    1    .    2]" 
       1 51 SER  0.439 0.120 16 0 "[    .    1    .    2]" 
       1 52 THR  5.218 0.309 10 0 "[    .    1    .    2]" 
       1 53 ASP  5.519 0.309 10 0 "[    .    1    .    2]" 
       1 54 ARG  2.116 0.098 18 0 "[    .    1    .    2]" 
       1 55 CYS  0.135 0.030 13 0 "[    .    1    .    2]" 
       1 56 ASN  2.954 0.291 13 0 "[    .    1    .    2]" 
       1 57 LYS  6.151 0.280 10 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 22 ASN H    1 22 ASN HB2  3.620 . 3.620 2.808 2.574 2.963     .  0 0 "[    .    1    .    2]" 1 
         2 1  4 PHE H    1  4 PHE HB3  3.750 . 3.750 3.627 3.590 3.675     .  0 0 "[    .    1    .    2]" 1 
         3 1  4 PHE H    1  4 PHE HB2  3.750 . 3.750 2.508 2.458 2.588     .  0 0 "[    .    1    .    2]" 1 
         4 1  5 GLN H    1  5 GLN HB2  3.540 . 3.540 2.690 2.434 2.812     .  0 0 "[    .    1    .    2]" 1 
         5 1  5 GLN H    1  5 GLN QG   4.790 . 4.790 3.980 2.615 4.188     .  0 0 "[    .    1    .    2]" 1 
         6 1 19 CYS H    1 19 CYS HB2  3.640 . 3.640 2.548 2.474 2.685     .  0 0 "[    .    1    .    2]" 1 
         7 1 18 PHE HB3  1 19 CYS H    3.910 . 3.910 2.972 2.712 3.440     .  0 0 "[    .    1    .    2]" 1 
         8 1 51 SER H    1 51 SER QB   3.370 . 3.370 2.843 2.328 3.123     .  0 0 "[    .    1    .    2]" 1 
         9 1 39 SER H    1 39 SER HB3  4.200 . 4.200 2.847 2.351 3.555     .  0 0 "[    .    1    .    2]" 1 
        10 1 38 SER HB2  1 39 SER H    4.210 . 4.210 3.895 3.768 4.093     .  0 0 "[    .    1    .    2]" 1 
        11 1 39 SER H    1 39 SER HB2  4.200 . 4.200 2.545 2.407 2.685     .  0 0 "[    .    1    .    2]" 1 
        12 1 44 THR H    1 44 THR HB   3.580 . 3.580 3.596 2.774 3.817 0.237 18 0 "[    .    1    .    2]" 1 
        13 1 12 CYS H    1 12 CYS HB3  3.910 . 3.910 3.545 3.508 3.584     .  0 0 "[    .    1    .    2]" 1 
        14 1 12 CYS H    1 12 CYS HB2  3.300 . 3.300 2.455 2.382 2.548     .  0 0 "[    .    1    .    2]" 1 
        15 1  4 PHE HA   1 10 VAL H    3.720 . 3.720 3.368 3.182 3.575     .  0 0 "[    .    1    .    2]" 1 
        16 1 10 VAL H    1 10 VAL HB   3.870 . 3.870 3.819 3.776 3.861     .  0 0 "[    .    1    .    2]" 1 
        17 1 10 VAL H    1 10 VAL MG2  3.180 . 3.180 2.251 2.143 2.353     .  0 0 "[    .    1    .    2]" 1 
        18 1 10 VAL H    1 10 VAL MG1  3.630 . 3.630 2.830 2.623 3.013     .  0 0 "[    .    1    .    2]" 1 
        19 1 15 ASP H    1 15 ASP HB2  3.680 . 3.680 2.504 2.400 2.599     .  0 0 "[    .    1    .    2]" 1 
        20 1 15 ASP H    1 15 ASP HB3  3.680 . 3.680 3.637 3.589 3.702 0.022  8 0 "[    .    1    .    2]" 1 
        21 1 49 CYS H    1 49 CYS QB   3.340 . 3.340 2.813 2.519 3.293     .  0 0 "[    .    1    .    2]" 1 
        22 1 43 GLU H    1 43 GLU QG       . . 3.350 2.215 1.826 2.766     .  0 0 "[    .    1    .    2]" 1 
        23 1 56 ASN H    1 56 ASN HB3  4.040 . 4.040 2.777 2.663 2.871     .  0 0 "[    .    1    .    2]" 1 
        24 1 43 GLU H    1 43 GLU QB   2.840 . 2.840 2.562 2.341 2.894 0.054  2 0 "[    .    1    .    2]" 1 
        25 1  6 HIS H    1  6 HIS HB3  4.160 . 4.160 3.249 2.494 3.755     .  0 0 "[    .    1    .    2]" 1 
        26 1 21 HIS H    1 21 HIS HB2  3.920 . 3.920 3.159 2.938 3.292     .  0 0 "[    .    1    .    2]" 1 
        27 1 56 ASN H    1 56 ASN HB2  4.040 . 4.040 3.700 3.641 3.738     .  0 0 "[    .    1    .    2]" 1 
        28 1 23 THR H    1 23 THR HB   4.030 . 4.030 3.356 2.807 3.643     .  0 0 "[    .    1    .    2]" 1 
        29 1  9 VAL H    1  9 VAL MG1  3.990 . 3.990 3.579 1.959 3.775     .  0 0 "[    .    1    .    2]" 1 
        30 1 23 THR H    1 23 THR MG   3.900 . 3.900 2.314 1.914 2.665     .  0 0 "[    .    1    .    2]" 1 
        31 1 11 THR H    1 11 THR MG   3.920 . 3.920 3.751 3.708 3.779     .  0 0 "[    .    1    .    2]" 1 
        32 1  9 VAL H    1  9 VAL HB   2.980 . 2.980 2.582 2.482 2.858     .  0 0 "[    .    1    .    2]" 1 
        33 1 37 CYS H    1 37 CYS HB2  3.270 . 3.270 2.690 2.580 2.826     .  0 0 "[    .    1    .    2]" 1 
        34 1 37 CYS H    1 37 CYS HB3  3.820 . 3.820 3.752 3.658 3.835 0.015 17 0 "[    .    1    .    2]" 1 
        35 1 42 SER H    1 42 SER HB2  3.460 . 3.460 2.725 2.454 3.449     .  0 0 "[    .    1    .    2]" 1 
        36 1 42 SER H    1 42 SER HB3  3.460 . 3.460 3.133 2.417 3.721 0.261 15 0 "[    .    1    .    2]" 1 
        37 1 11 THR H    1 11 THR HB   3.360 . 3.360 2.523 2.408 2.609     .  0 0 "[    .    1    .    2]" 1 
        38 1  2 LYS H    1 53 ASP HA   3.850 . 3.850 3.066 2.554 3.296     .  0 0 "[    .    1    .    2]" 1 
        39 1 18 PHE H    1 18 PHE HB2  3.530 . 3.530 2.722 2.667 2.802     .  0 0 "[    .    1    .    2]" 1 
        40 1 18 PHE H    1 18 PHE HB3  4.020 . 4.020 3.802 3.765 3.848     .  0 0 "[    .    1    .    2]" 1 
        41 1 31 LYS H    1 31 LYS HG3  4.950 . 4.950 3.714 2.484 4.512     .  0 0 "[    .    1    .    2]" 1 
        42 1 31 LYS H    1 31 LYS HG2  4.950 . 4.950 3.835 2.032 4.938     .  0 0 "[    .    1    .    2]" 1 
        43 1 31 LYS H    1 31 LYS QD   4.280 . 4.280 4.062 2.002 4.571 0.291  5 0 "[    .    1    .    2]" 1 
        44 1 33 ILE H    1 33 ILE HB   3.190 . 3.190 2.637 2.332 3.213 0.023 12 0 "[    .    1    .    2]" 1 
        45 1 31 LYS H    1 31 LYS QB   3.680 . 3.680 2.502 2.233 3.203     .  0 0 "[    .    1    .    2]" 1 
        46 1  2 LYS H    1  2 LYS HG3  4.140 . 4.140 2.913 2.444 3.090     .  0 0 "[    .    1    .    2]" 1 
        47 1  3 CYS H    1  3 CYS HB2  3.660 . 3.660 2.807 2.692 2.928     .  0 0 "[    .    1    .    2]" 1 
        48 1 25 MET H    1 25 MET HG3  4.100 . 4.100 3.039 2.332 4.143 0.043  3 0 "[    .    1    .    2]" 1 
        49 1 25 MET H    1 25 MET HB3  3.710 . 3.710 3.606 2.793 3.772 0.062 10 0 "[    .    1    .    2]" 1 
        50 1 25 MET H    1 25 MET HB2  3.710 . 3.710 2.554 2.393 3.637     .  0 0 "[    .    1    .    2]" 1 
        51 1 25 MET H    1 25 MET HG2  4.100 . 4.100 3.571 1.977 4.096     .  0 0 "[    .    1    .    2]" 1 
        52 1 29 ASN H    1 29 ASN QB   3.310 . 3.310 3.287 3.020 3.375 0.065 15 0 "[    .    1    .    2]" 1 
        53 1 41 CYS H    1 41 CYS HB3  3.890 . 3.890 2.592 2.369 2.821     .  0 0 "[    .    1    .    2]" 1 
        54 1 41 CYS H    1 41 CYS HB2  3.890 . 3.890 3.059 2.577 3.432     .  0 0 "[    .    1    .    2]" 1 
        55 1 33 ILE H    1 33 ILE MD   4.430 . 4.430 3.986 3.622 4.400     .  0 0 "[    .    1    .    2]" 1 
        56 1 30 LEU H    1 30 LEU QD   4.820 . 4.820 3.958 3.769 4.086     .  0 0 "[    .    1    .    2]" 1 
        57 1 30 LEU QD   1 32 LEU H    5.020 . 5.020 3.593 2.619 4.157     .  0 0 "[    .    1    .    2]" 1 
        58 1 32 LEU H    1 32 LEU QB   3.050 . 3.050 2.361 2.216 2.888     .  0 0 "[    .    1    .    2]" 1 
        59 1 30 LEU H    1 30 LEU HB3  3.630 . 3.630 2.714 2.555 2.996     .  0 0 "[    .    1    .    2]" 1 
        60 1 30 LEU H    1 30 LEU HB2  3.630 . 3.630 3.174 2.606 3.423     .  0 0 "[    .    1    .    2]" 1 
        61 1 46 ASN H    1 46 ASN HB3  3.590 . 3.590 2.490 2.325 2.649     .  0 0 "[    .    1    .    2]" 1 
        62 1 46 ASN H    1 46 ASN HB2  3.590 . 3.590 2.606 2.464 2.810     .  0 0 "[    .    1    .    2]" 1 
        63 1 27 PHE H    1 27 PHE HB2  3.580 . 3.580 2.570 2.455 2.694     .  0 0 "[    .    1    .    2]" 1 
        64 1 40 SER H    1 40 SER QB   3.590 . 3.590 2.741 2.465 3.237     .  0 0 "[    .    1    .    2]" 1 
        65 1 47 ASN H    1 47 ASN HB3  3.970 . 3.970 2.455 2.312 2.537     .  0 0 "[    .    1    .    2]" 1 
        66 1 47 ASN H    1 47 ASN HB2  3.970 . 3.970 2.978 2.836 3.210     .  0 0 "[    .    1    .    2]" 1 
        67 1 16 MET H    1 16 MET HB2  3.400 . 3.400 2.302 2.178 2.381     .  0 0 "[    .    1    .    2]" 1 
        68 1 16 MET H    1 16 MET QG   4.130 . 4.130 3.464 2.764 3.682     .  0 0 "[    .    1    .    2]" 1 
        69 1 16 MET H    1 16 MET HB3  3.550 . 3.550 3.559 3.515 3.597 0.047 12 0 "[    .    1    .    2]" 1 
        70 1 17 LYS H    1 17 LYS HB3  3.630 . 3.630 3.327 2.368 3.648 0.018 11 0 "[    .    1    .    2]" 1 
        71 1 17 LYS H    1 17 LYS HB2  3.630 . 3.630 2.510 2.353 2.877     .  0 0 "[    .    1    .    2]" 1 
        72 1 17 LYS H    1 17 LYS QD   4.760 . 4.760 3.952 2.339 4.506     .  0 0 "[    .    1    .    2]" 1 
        73 1 17 LYS H    1 17 LYS QG   4.390 . 4.390 2.928 2.245 4.022     .  0 0 "[    .    1    .    2]" 1 
        74 1  8 LYS H    1  8 LYS QG   3.690 . 3.690 2.580 1.980 3.711 0.021  7 0 "[    .    1    .    2]" 1 
        75 1  8 LYS H    1  8 LYS HB3  3.740 . 3.740 3.464 2.730 3.687     .  0 0 "[    .    1    .    2]" 1 
        76 1  8 LYS H    1  8 LYS HB2  3.740 . 3.740 2.707 2.405 3.659     .  0 0 "[    .    1    .    2]" 1 
        77 1  5 GLN HA   1  5 GLN HE21 4.590 . 4.590 4.503 4.208 4.608 0.018  8 0 "[    .    1    .    2]" 1 
        78 1 14 ARG HA   1 14 ARG QD   4.770 . 4.770 3.830 1.944 4.516     .  0 0 "[    .    1    .    2]" 1 
        79 1 45 GLU HA   1 45 GLU QG   3.730 . 3.730 2.711 2.407 3.577     .  0 0 "[    .    1    .    2]" 1 
        80 1  4 PHE HB3  1  9 VAL HA   5.450 . 5.450 4.673 4.187 4.922     .  0 0 "[    .    1    .    2]" 1 
        81 1  9 VAL HA   1  9 VAL MG1  3.320 . 3.320 2.457 2.295 3.230     .  0 0 "[    .    1    .    2]" 1 
        82 1  9 VAL HA   1  9 VAL MG2  3.320 . 3.320 2.447 2.377 2.559     .  0 0 "[    .    1    .    2]" 1 
        83 1 33 ILE HA   1 33 ILE MD   3.340 . 3.340 1.984 1.880 2.194     .  0 0 "[    .    1    .    2]" 1 
        84 1 23 THR HA   1 23 THR MG   3.410 . 3.410 2.763 2.237 3.263     .  0 0 "[    .    1    .    2]" 1 
        85 1 11 THR HA   1 11 THR MG   3.250 . 3.250 2.348 2.276 2.445     .  0 0 "[    .    1    .    2]" 1 
        86 1 44 THR HA   1 44 THR MG   3.220 . 3.220 2.545 2.213 3.240 0.020 19 0 "[    .    1    .    2]" 1 
        87 1  5 GLN HA   1  5 GLN QG   3.410 . 3.410 2.486 2.371 2.581     .  0 0 "[    .    1    .    2]" 1 
        88 1 16 MET HB3  1 38 SER HA   4.990 . 4.990 4.535 4.265 4.992 0.002 11 0 "[    .    1    .    2]" 1 
        89 1 19 CYS HB2  1 56 ASN HA   5.500 . 5.500 4.912 4.010 5.518 0.018  1 0 "[    .    1    .    2]" 1 
        90 1  3 CYS HB3  1 56 ASN HA   5.500 . 5.500 5.547 5.503 5.626 0.126 10 0 "[    .    1    .    2]" 1 
        91 1 22 ASN HB3  1 34 LEU HA   4.280 . 4.280 4.295 4.102 4.353 0.073  9 0 "[    .    1    .    2]" 1 
        92 1 14 ARG HA   1 14 ARG QG   3.680 . 3.680 2.841 2.345 3.350     .  0 0 "[    .    1    .    2]" 1 
        93 1 17 LYS HA   1 17 LYS QG   3.640 . 3.640 2.471 2.388 2.569     .  0 0 "[    .    1    .    2]" 1 
        94 1 21 HIS H    1 21 HIS HB3  3.210 . 3.210 2.622 2.461 2.766     .  0 0 "[    .    1    .    2]" 1 
        95 1 52 THR H    1 52 THR MG   3.990 . 3.990 3.793 2.537 3.991 0.001 15 0 "[    .    1    .    2]" 1 
        96 1 50 CYS HA   1 51 SER H    3.020 . 3.020 2.379 2.310 2.478     .  0 0 "[    .    1    .    2]" 1 
        97 1 38 SER HA   1 39 SER H    2.950 . 2.950 2.272 2.146 2.339     .  0 0 "[    .    1    .    2]" 1 
        98 1 38 SER HB3  1 39 SER H    4.210 . 4.210 3.761 3.529 3.990     .  0 0 "[    .    1    .    2]" 1 
        99 1 41 CYS HA   1 42 SER H    2.760 . 2.760 2.206 2.107 2.459     .  0 0 "[    .    1    .    2]" 1 
       100 1 37 CYS HA   1 38 SER H    3.080 . 3.080 2.228 2.157 2.297     .  0 0 "[    .    1    .    2]" 1 
       101 1 37 CYS HB2  1 38 SER H    4.100 . 4.100 4.000 3.833 4.100     .  0 0 "[    .    1    .    2]" 1 
       102 1 49 CYS QB   1 50 CYS H    3.600 . 3.600 3.051 2.681 3.357     .  0 0 "[    .    1    .    2]" 1 
       103 1 49 CYS HA   1 50 CYS H    2.970 . 2.970 2.145 2.098 2.244     .  0 0 "[    .    1    .    2]" 1 
       104 1 34 LEU H    1 34 LEU QD   3.990 . 3.990 3.276 2.344 3.685     .  0 0 "[    .    1    .    2]" 1 
       105 1  5 GLN H    1  5 GLN HB3  3.540 . 3.540 2.602 2.405 3.643 0.103 19 0 "[    .    1    .    2]" 1 
       106 1 44 THR H    1 44 THR MG   3.800 . 3.800 2.931 1.931 3.499     .  0 0 "[    .    1    .    2]" 1 
       107 1 23 THR HB   1 24 GLY H    4.040 . 4.040 3.736 2.297 4.286 0.246 13 0 "[    .    1    .    2]" 1 
       108 1 23 THR MG   1 24 GLY H    3.830 . 3.830 3.568 2.696 4.120 0.290  2 0 "[    .    1    .    2]" 1 
       109 1 38 SER HB2  1 40 SER H    4.420 . 4.420 4.435 3.954 4.955 0.535 15 3 "[  * .    1  - +    2]" 1 
       110 1 40 SER HA   1 41 CYS H    2.990 . 2.990 2.486 2.105 2.819     .  0 0 "[    .    1    .    2]" 1 
       111 1 40 SER QB   1 41 CYS H    3.360 . 3.360 2.674 2.009 3.597 0.237  1 0 "[    .    1    .    2]" 1 
       112 1 10 VAL MG1  1 11 THR H    4.030 . 4.030 3.826 3.695 3.934     .  0 0 "[    .    1    .    2]" 1 
       113 1 10 VAL MG2  1 11 THR H    3.730 . 3.730 3.498 3.361 3.602     .  0 0 "[    .    1    .    2]" 1 
       114 1 10 VAL HA   1 11 THR H    2.860 . 2.860 2.290 2.254 2.330     .  0 0 "[    .    1    .    2]" 1 
       115 1 30 LEU H    1 30 LEU HG   5.390 . 5.390 4.505 4.318 4.934     .  0 0 "[    .    1    .    2]" 1 
       116 1 30 LEU HG   1 32 LEU H    5.500 . 5.500 3.676 2.733 5.522 0.022  4 0 "[    .    1    .    2]" 1 
       117 1 51 SER QB   1 52 THR H    4.570 . 4.570 3.995 3.789 4.073     .  0 0 "[    .    1    .    2]" 1 
       118 1 11 THR MG   1 12 CYS H    3.250 . 3.250 3.017 2.706 3.253 0.003  9 0 "[    .    1    .    2]" 1 
       119 1 11 THR HA   1 12 CYS H    2.860 . 2.860 2.134 2.077 2.176     .  0 0 "[    .    1    .    2]" 1 
       120 1 11 THR HB   1 12 CYS H    4.600 . 4.600 4.279 4.109 4.371     .  0 0 "[    .    1    .    2]" 1 
       121 1 24 GLY HA3  1 25 MET H    3.530 . 3.530 2.379 2.072 3.083     .  0 0 "[    .    1    .    2]" 1 
       122 1 24 GLY HA2  1 25 MET H    3.530 . 3.530 2.846 2.061 3.408     .  0 0 "[    .    1    .    2]" 1 
       123 1 51 SER H    1 52 THR H    3.390 . 3.390 2.897 2.457 3.400 0.010  4 0 "[    .    1    .    2]" 1 
       124 1 37 CYS H    1 38 SER H    5.230 . 5.230 4.333 4.252 4.417     .  0 0 "[    .    1    .    2]" 1 
       125 1 11 THR H    1 12 CYS H    5.320 . 5.320 4.330 4.162 4.487     .  0 0 "[    .    1    .    2]" 1 
       126 1 10 VAL H    1 11 THR H    4.550 . 4.550 4.397 4.339 4.463     .  0 0 "[    .    1    .    2]" 1 
       127 1 20 TYR H    1 50 CYS H    5.500 . 5.500 4.986 4.856 5.214     .  0 0 "[    .    1    .    2]" 1 
       128 1 49 CYS H    1 50 CYS H    5.500 . 5.500 4.313 4.038 4.442     .  0 0 "[    .    1    .    2]" 1 
       129 1 39 SER H    1 40 SER H    3.300 . 3.300 2.371 2.140 2.658     .  0 0 "[    .    1    .    2]" 1 
       130 1 45 GLU H    1 45 GLU QG   4.040 . 4.040 3.091 2.043 4.068 0.028  1 0 "[    .    1    .    2]" 1 
       131 1 30 LEU HA   1 30 LEU QD   3.660 . 3.660 2.283 2.084 3.127     .  0 0 "[    .    1    .    2]" 1 
       132 1 28 ARG H    1 28 ARG HG2  4.610 . 4.610 2.853 1.988 3.821     .  0 0 "[    .    1    .    2]" 1 
       133 1 42 SER HA   1 43 GLU H    3.370 . 3.370 2.202 2.036 2.551     .  0 0 "[    .    1    .    2]" 1 
       134 1 42 SER HB3  1 43 GLU H    4.460 . 4.460 3.924 3.570 4.279     .  0 0 "[    .    1    .    2]" 1 
       135 1 42 SER HB2  1 43 GLU H    4.460 . 4.460 4.037 2.357 4.401     .  0 0 "[    .    1    .    2]" 1 
       136 1 43 GLU QB   1 44 THR H    4.230 . 4.230 3.541 3.183 4.031     .  0 0 "[    .    1    .    2]" 1 
       137 1 43 GLU QG   1 44 THR H    4.190 . 4.190 4.068 2.495 4.311 0.121  9 0 "[    .    1    .    2]" 1 
       138 1 22 ASN HA   1 23 THR H    2.830 . 2.830 2.105 2.002 2.195     .  0 0 "[    .    1    .    2]" 1 
       139 1 22 ASN H    1 22 ASN HB3  3.700 . 3.700 2.512 2.347 2.638     .  0 0 "[    .    1    .    2]" 1 
       140 1 21 HIS HB3  1 22 ASN H    4.630 . 4.630 4.412 4.257 4.511     .  0 0 "[    .    1    .    2]" 1 
       141 1 20 TYR HA   1 21 HIS H    2.990 . 2.990 2.137 2.042 2.226     .  0 0 "[    .    1    .    2]" 1 
       142 1 16 MET HA   1 17 LYS H    3.020 . 3.020 2.038 1.978 2.097     .  0 0 "[    .    1    .    2]" 1 
       143 1 17 LYS HA   1 18 PHE H    3.490 . 3.490 3.404 3.296 3.480     .  0 0 "[    .    1    .    2]" 1 
       144 1 18 PHE HA   1 19 CYS H    3.050 . 3.050 2.178 2.115 2.238     .  0 0 "[    .    1    .    2]" 1 
       145 1 19 CYS HA   1 20 TYR H    3.110 . 3.110 2.292 2.172 2.364     .  0 0 "[    .    1    .    2]" 1 
       146 1 18 PHE HB2  1 19 CYS H    4.270 . 4.270 3.923 3.687 4.224     .  0 0 "[    .    1    .    2]" 1 
       147 1 13 HIS H    1 13 HIS HB3  4.040 . 4.040 2.724 2.517 2.841     .  0 0 "[    .    1    .    2]" 1 
       148 1 13 HIS H    1 13 HIS HB2  3.740 . 3.740 2.374 2.225 2.467     .  0 0 "[    .    1    .    2]" 1 
       149 1 12 CYS HA   1 13 HIS H    2.980 . 2.980 2.313 2.185 2.425     .  0 0 "[    .    1    .    2]" 1 
       150 1  8 LYS HA   1  9 VAL H    3.130 . 3.130 2.334 2.223 2.424     .  0 0 "[    .    1    .    2]" 1 
       151 1  9 VAL HA   1 10 VAL H    2.770 . 2.770 2.142 2.013 2.192     .  0 0 "[    .    1    .    2]" 1 
       152 1 14 ARG HA   1 15 ASP H    3.530 . 3.530 3.378 3.220 3.507     .  0 0 "[    .    1    .    2]" 1 
       153 1 13 HIS HA   1 14 ARG H    2.920 . 2.920 2.432 2.290 2.586     .  0 0 "[    .    1    .    2]" 1 
       154 1 14 ARG H    1 14 ARG QB   2.950 . 2.950 2.483 2.344 2.750     .  0 0 "[    .    1    .    2]" 1 
       155 1 14 ARG H    1 14 ARG QG   3.480 . 3.480 2.196 1.789 2.586     .  0 0 "[    .    1    .    2]" 1 
       156 1 13 HIS HB3  1 14 ARG H    4.140 . 4.140 3.312 3.067 3.580     .  0 0 "[    .    1    .    2]" 1 
       157 1 13 HIS HB2  1 14 ARG H    3.470 . 3.470 3.888 3.776 3.949 0.479 15 0 "[    .    1    .    2]" 1 
       158 1  9 VAL MG1  1 10 VAL H    4.460 . 4.460 3.088 2.587 4.221     .  0 0 "[    .    1    .    2]" 1 
       159 1 52 THR MG   1 53 ASP H    3.300 . 3.300 2.272 1.955 3.301 0.001 11 0 "[    .    1    .    2]" 1 
       160 1  2 LYS HA   1  3 CYS H    3.020 . 3.020 2.119 2.049 2.194     .  0 0 "[    .    1    .    2]" 1 
       161 1  3 CYS HB2  1  4 PHE H    3.920 . 3.920 3.514 3.330 3.670     .  0 0 "[    .    1    .    2]" 1 
       162 1  3 CYS HB3  1  4 PHE H    3.470 . 3.470 2.375 2.240 2.593     .  0 0 "[    .    1    .    2]" 1 
       163 1  3 CYS HA   1  4 PHE H    3.170 . 3.170 2.478 2.433 2.508     .  0 0 "[    .    1    .    2]" 1 
       164 1  4 PHE HA   1  5 GLN H    2.870 . 2.870 2.325 2.233 2.421     .  0 0 "[    .    1    .    2]" 1 
       165 1 20 TYR H    1 20 TYR HB2  3.710 . 3.710 3.853 3.766 3.905 0.195 11 0 "[    .    1    .    2]" 1 
       166 1 19 CYS HB3  1 20 TYR H    3.760 . 3.760 3.125 2.911 3.417     .  0 0 "[    .    1    .    2]" 1 
       167 1 45 GLU H    1 45 GLU QB   3.410 . 3.410 2.414 2.209 2.798     .  0 0 "[    .    1    .    2]" 1 
       168 1 48 LYS HA   1 49 CYS H    3.010 . 3.010 2.216 2.131 2.332     .  0 0 "[    .    1    .    2]" 1 
       169 1 47 ASN HA   1 48 LYS H    2.890 . 2.890 2.051 2.017 2.104     .  0 0 "[    .    1    .    2]" 1 
       170 1 44 THR HA   1 45 GLU H    3.290 . 3.290 2.508 2.200 2.773     .  0 0 "[    .    1    .    2]" 1 
       171 1 44 THR HB   1 45 GLU H    3.950 . 3.950 2.715 2.007 3.959 0.009 10 0 "[    .    1    .    2]" 1 
       172 1 12 CYS HB3  1 13 HIS H    3.360 . 3.360 2.879 2.562 3.235     .  0 0 "[    .    1    .    2]" 1 
       173 1 12 CYS HB2  1 13 HIS H    4.250 . 4.250 3.827 3.534 4.011     .  0 0 "[    .    1    .    2]" 1 
       174 1 13 HIS H    1 16 MET QG   4.600 . 4.600 3.404 2.810 3.937     .  0 0 "[    .    1    .    2]" 1 
       175 1  6 HIS HA   1  7 GLY H    3.380 . 3.380 3.040 2.914 3.243     .  0 0 "[    .    1    .    2]" 1 
       176 1  5 GLN QG   1  6 HIS H    4.270 . 4.270 3.742 3.504 4.330 0.060  7 0 "[    .    1    .    2]" 1 
       177 1  5 GLN HB2  1  6 HIS H    4.000 . 4.000 3.834 2.639 4.008 0.008  9 0 "[    .    1    .    2]" 1 
       178 1  5 GLN HB3  1  6 HIS H    4.000 . 4.000 2.685 2.553 3.476     .  0 0 "[    .    1    .    2]" 1 
       179 1  5 GLN H    1  6 HIS H    4.980 . 4.980 2.486 2.287 2.680     .  0 0 "[    .    1    .    2]" 1 
       180 1  5 GLN H    1  7 GLY H    4.680 . 4.680 3.634 3.345 3.816     .  0 0 "[    .    1    .    2]" 1 
       181 1  6 HIS H    1  8 LYS H    5.500 . 5.500 3.025 2.607 3.464     .  0 0 "[    .    1    .    2]" 1 
       182 1  7 GLY H    1  8 LYS H    3.760 . 3.760 2.642 2.296 3.018     .  0 0 "[    .    1    .    2]" 1 
       183 1 30 LEU H    1 31 LYS H    4.490 . 4.490 3.871 3.354 4.236     .  0 0 "[    .    1    .    2]" 1 
       184 1 31 LYS H    1 32 LEU H    4.860 . 4.860 3.963 3.555 4.201     .  0 0 "[    .    1    .    2]" 1 
       185 1 10 VAL HB   1 11 THR H    3.020 . 3.020 2.667 2.568 2.726     .  0 0 "[    .    1    .    2]" 1 
       186 1 48 LYS H    1 48 LYS HG3  4.280 . 4.280 3.116 2.200 4.543 0.263  7 0 "[    .    1    .    2]" 1 
       187 1 48 LYS H    1 48 LYS HG2  4.280 . 4.280 3.473 2.434 4.374 0.094  7 0 "[    .    1    .    2]" 1 
       188 1 34 LEU H    1 34 LEU QB   3.540 . 3.540 2.520 2.403 2.776     .  0 0 "[    .    1    .    2]" 1 
       189 1  4 PHE HA   1  4 PHE QE   4.660 . 4.660 4.679 4.639 4.703 0.043 18 0 "[    .    1    .    2]" 1 
       190 1  4 PHE HA   1  4 PHE QD   3.390 . 3.390 2.853 2.687 3.038     .  0 0 "[    .    1    .    2]" 1 
       191 1  4 PHE H    1  4 PHE QE   5.060 . 5.060 4.376 4.201 4.622     .  0 0 "[    .    1    .    2]" 1 
       192 1  4 PHE H    1  4 PHE QD   3.590 . 3.590 2.497 2.238 2.869     .  0 0 "[    .    1    .    2]" 1 
       193 1 18 PHE HA   1 18 PHE QE   5.500 . 5.500 4.743 4.645 4.814     .  0 0 "[    .    1    .    2]" 1 
       194 1 18 PHE HA   1 18 PHE QD   3.500 . 3.500 2.949 2.753 3.034     .  0 0 "[    .    1    .    2]" 1 
       195 1 18 PHE H    1 18 PHE QD   3.750 . 3.750 2.950 2.772 3.166     .  0 0 "[    .    1    .    2]" 1 
       196 1 18 PHE H    1 18 PHE QE   5.500 . 5.500 4.898 4.755 5.015     .  0 0 "[    .    1    .    2]" 1 
       197 1 20 TYR H    1 20 TYR QE   4.800 . 4.800 4.402 4.237 4.567     .  0 0 "[    .    1    .    2]" 1 
       198 1 20 TYR H    1 20 TYR QD   3.620 . 3.620 2.901 2.622 3.092     .  0 0 "[    .    1    .    2]" 1 
       199 1 22 ASN H    1 34 LEU H    4.560 . 4.560 3.734 3.382 4.200     .  0 0 "[    .    1    .    2]" 1 
       200 1 20 TYR HA   1 20 TYR QD   3.980 . 3.980 3.772 3.753 3.793     .  0 0 "[    .    1    .    2]" 1 
       201 1 20 TYR QE   1 22 ASN H    5.500 . 5.500 4.034 3.333 4.991     .  0 0 "[    .    1    .    2]" 1 
       202 1 22 ASN H    1 22 ASN HD21 4.770 . 4.770 4.594 4.297 4.820 0.050  1 0 "[    .    1    .    2]" 1 
       203 1 21 HIS HD2  1 22 ASN H    4.540 . 4.540 3.192 2.687 4.032     .  0 0 "[    .    1    .    2]" 1 
       204 1 22 ASN HA   1 22 ASN HD21 4.250 . 4.250 3.192 1.893 4.034     .  0 0 "[    .    1    .    2]" 1 
       205 1 22 ASN HA   1 22 ASN HD22 4.950 . 4.950 4.046 3.494 4.466     .  0 0 "[    .    1    .    2]" 1 
       206 1 20 TYR QE   1 22 ASN HB2  4.500 . 4.500 3.539 2.419 4.506 0.006 19 0 "[    .    1    .    2]" 1 
       207 1 20 TYR QE   1 22 ASN HB3  5.140 . 5.140 3.616 2.778 5.183 0.043 17 0 "[    .    1    .    2]" 1 
       208 1 47 ASN H    1 47 ASN HD21 5.500 . 5.500 4.209 4.140 4.293     .  0 0 "[    .    1    .    2]" 1 
       209 1 46 ASN H    1 47 ASN H    3.300 . 3.300 2.536 2.304 2.853     .  0 0 "[    .    1    .    2]" 1 
       210 1  5 GLN HA   1  5 GLN HE22 5.500 . 5.500 5.708 4.991 5.830 0.330 17 0 "[    .    1    .    2]" 1 
       211 1 45 GLU QG   1 46 ASN H    4.050 . 4.050 3.841 2.448 4.520 0.470 13 0 "[    .    1    .    2]" 1 
       212 1 45 GLU QB   1 46 ASN H    3.580 . 3.580 2.936 2.355 3.622 0.042 16 0 "[    .    1    .    2]" 1 
       213 1 22 ASN HD22 1 34 LEU QB   5.440 . 5.440 4.420 3.544 5.195     .  0 0 "[    .    1    .    2]" 1 
       214 1 34 LEU H    1 34 LEU HG   4.400 . 4.400 3.327 2.673 4.235     .  0 0 "[    .    1    .    2]" 1 
       215 1  4 PHE HA   1 10 VAL MG2  4.440 . 4.440 3.772 3.561 4.128     .  0 0 "[    .    1    .    2]" 1 
       216 1 25 MET HA   1 26 PRO HD2  3.340 . 3.340 2.354 2.152 2.873     .  0 0 "[    .    1    .    2]" 1 
       217 1 25 MET HA   1 26 PRO HD3  3.340 . 3.340 2.371 2.071 2.628     .  0 0 "[    .    1    .    2]" 1 
       218 1 26 PRO HA   1 27 PHE H    3.230 . 3.230 2.123 2.048 2.167     .  0 0 "[    .    1    .    2]" 1 
       219 1 54 ARG QB   1 55 CYS H    4.110 . 4.110 3.776 3.698 3.830     .  0 0 "[    .    1    .    2]" 1 
       220 1 26 PRO QG   1 27 PHE H    4.950 . 4.950 4.672 4.221 4.802     .  0 0 "[    .    1    .    2]" 1 
       221 1 27 PHE HA   1 27 PHE QD   3.540 . 3.540 2.663 2.176 3.141     .  0 0 "[    .    1    .    2]" 1 
       222 1 27 PHE HB2  1 28 ARG H    4.500 . 4.500 3.993 3.856 4.167     .  0 0 "[    .    1    .    2]" 1 
       223 1 27 PHE HB3  1 28 ARG H    3.810 . 3.810 2.895 2.787 3.126     .  0 0 "[    .    1    .    2]" 1 
       224 1 27 PHE HA   1 28 ARG H    3.230 . 3.230 2.193 2.109 2.280     .  0 0 "[    .    1    .    2]" 1 
       225 1 28 ARG H    1 28 ARG HG3  4.610 . 4.610 2.880 2.119 4.203     .  0 0 "[    .    1    .    2]" 1 
       226 1 47 ASN H    1 47 ASN HD22 5.500 . 5.500 5.556 5.519 5.602 0.102 19 0 "[    .    1    .    2]" 1 
       227 1 47 ASN HB2  1 47 ASN HD22 4.060 . 4.060 4.016 3.995 4.050     .  0 0 "[    .    1    .    2]" 1 
       228 1 47 ASN HB3  1 47 ASN HD22 4.060 . 4.060 3.470 3.443 3.512     .  0 0 "[    .    1    .    2]" 1 
       229 1 47 ASN H    1 48 LYS H    4.770 . 4.770 4.060 3.810 4.272     .  0 0 "[    .    1    .    2]" 1 
       230 1 54 ARG QB   1 54 ARG HD2  3.540 . 3.540 2.673 2.256 3.319     .  0 0 "[    .    1    .    2]" 1 
       231 1 28 ARG HA   1 29 ASN H    3.190 . 3.190 2.120 2.046 2.287     .  0 0 "[    .    1    .    2]" 1 
       232 1 41 CYS HB3  1 42 SER H    4.420 . 4.420 4.070 3.565 4.425 0.005 18 0 "[    .    1    .    2]" 1 
       233 1 41 CYS HB2  1 42 SER H    4.420 . 4.420 4.083 3.799 4.439 0.019 12 0 "[    .    1    .    2]" 1 
       234 1 29 ASN H    1 30 LEU H    3.530 . 3.530 2.603 2.442 2.806     .  0 0 "[    .    1    .    2]" 1 
       235 1 30 LEU HA   1 31 LYS H    3.230 . 3.230 2.152 2.064 2.311     .  0 0 "[    .    1    .    2]" 1 
       236 1 31 LYS HA   1 31 LYS QD   4.560 . 4.560 2.991 1.907 4.534     .  0 0 "[    .    1    .    2]" 1 
       237 1 33 ILE HA   1 34 LEU H    3.030 . 3.030 2.079 1.963 2.163     .  0 0 "[    .    1    .    2]" 1 
       238 1 20 TYR H    1 56 ASN HD21 5.000 . 5.000 3.496 3.094 4.380     .  0 0 "[    .    1    .    2]" 1 
       239 1 34 LEU H    1 35 GLN H    4.020 . 4.020 3.341 2.574 3.982     .  0 0 "[    .    1    .    2]" 1 
       240 1 29 ASN QB   1 30 LEU H    3.980 . 3.980 3.627 3.400 3.805     .  0 0 "[    .    1    .    2]" 1 
       241 1 29 ASN HA   1 30 LEU H    3.370 . 3.370 3.059 2.911 3.266     .  0 0 "[    .    1    .    2]" 1 
       242 1 35 GLN HA   1 36 GLY H    3.100 . 3.100 2.139 2.051 2.211     .  0 0 "[    .    1    .    2]" 1 
       243 1 36 GLY QA   1 37 CYS H    2.780 . 2.780 2.194 2.129 2.252     .  0 0 "[    .    1    .    2]" 1 
       244 1 35 GLN HG2  1 36 GLY H    5.500 . 5.500 4.586 4.263 5.192     .  0 0 "[    .    1    .    2]" 1 
       245 1 35 GLN HB2  1 36 GLY H    4.400 . 4.400 4.224 3.674 4.505 0.105  2 0 "[    .    1    .    2]" 1 
       246 1 34 LEU QB   1 36 GLY H    5.430 . 5.430 4.968 4.109 5.280     .  0 0 "[    .    1    .    2]" 1 
       247 1 35 GLN HG3  1 36 GLY H    5.500 . 5.500 5.060 4.641 5.223     .  0 0 "[    .    1    .    2]" 1 
       248 1 35 GLN HB3  1 36 GLY H    4.400 . 4.400 3.594 3.215 4.276     .  0 0 "[    .    1    .    2]" 1 
       249 1 33 ILE HB   1 33 ILE MD   3.320 . 3.320 3.061 2.341 3.254     .  0 0 "[    .    1    .    2]" 1 
       250 1 33 ILE H    1 33 ILE QG   4.250 . 4.250 3.258 2.657 4.089     .  0 0 "[    .    1    .    2]" 1 
       251 1 33 ILE MD   1 34 LEU H    3.920 . 3.920 3.251 2.417 3.670     .  0 0 "[    .    1    .    2]" 1 
       252 1 30 LEU QD   1 31 LYS H    5.020 . 5.020 2.938 2.264 3.639     .  0 0 "[    .    1    .    2]" 1 
       253 1 30 LEU HG   1 31 LYS H    4.640 . 4.640 3.742 2.509 4.694 0.054  4 0 "[    .    1    .    2]" 1 
       254 1 32 LEU QB   1 33 ILE H    3.920 . 3.920 3.739 3.082 3.925 0.005  7 0 "[    .    1    .    2]" 1 
       255 1 30 LEU HB3  1 31 LYS H    4.760 . 4.760 4.330 3.897 4.484     .  0 0 "[    .    1    .    2]" 1 
       256 1 30 LEU HB2  1 31 LYS H    4.760 . 4.760 4.368 4.100 4.582     .  0 0 "[    .    1    .    2]" 1 
       257 1 32 LEU HA   1 33 ILE H    2.890 . 2.890 2.081 1.947 2.153     .  0 0 "[    .    1    .    2]" 1 
       258 1 31 LYS HA   1 32 LEU H    3.210 . 3.210 2.175 2.078 2.320     .  0 0 "[    .    1    .    2]" 1 
       259 1 52 THR HA   1 53 ASP H    2.900 . 2.900 2.296 2.233 2.421     .  0 0 "[    .    1    .    2]" 1 
       260 1 52 THR HB   1 53 ASP H    3.230 . 3.230 3.443 2.716 3.539 0.309 10 0 "[    .    1    .    2]" 1 
       261 1 53 ASP H    1 53 ASP HB3  3.750 . 3.750 3.002 2.143 3.687     .  0 0 "[    .    1    .    2]" 1 
       262 1 53 ASP H    1 53 ASP HB2  3.750 . 3.750 3.014 2.456 3.705     .  0 0 "[    .    1    .    2]" 1 
       263 1  3 CYS HA   1 54 ARG H    3.190 . 3.190 2.597 2.375 2.965     .  0 0 "[    .    1    .    2]" 1 
       264 1 53 ASP HA   1 54 ARG H    3.340 . 3.340 2.066 2.026 2.117     .  0 0 "[    .    1    .    2]" 1 
       265 1 54 ARG H    1 54 ARG HG3  3.400 . 3.400 2.902 2.645 3.210     .  0 0 "[    .    1    .    2]" 1 
       266 1 54 ARG H    1 54 ARG HG2  3.600 . 3.600 3.596 3.466 3.644 0.044 19 0 "[    .    1    .    2]" 1 
       267 1 54 ARG HA   1 56 ASN H    3.810 . 3.810 3.394 3.203 3.746     .  0 0 "[    .    1    .    2]" 1 
       268 1  1 LEU HA   1  2 LYS H    3.080 . 3.080 2.090 1.954 2.282     .  0 0 "[    .    1    .    2]" 1 
       269 1 35 GLN H    1 36 GLY H    4.910 . 4.910 4.198 3.671 4.393     .  0 0 "[    .    1    .    2]" 1 
       270 1 36 GLY H    1 56 ASN HD22 5.480 . 5.480 4.053 3.654 4.528     .  0 0 "[    .    1    .    2]" 1 
       271 1 36 GLY H    1 37 CYS H    5.500 . 5.500 4.207 4.032 4.321     .  0 0 "[    .    1    .    2]" 1 
       272 1 20 TYR H    1 36 GLY H    4.060 . 4.060 2.970 2.743 3.163     .  0 0 "[    .    1    .    2]" 1 
       273 1  1 LEU QB   1  2 LYS H    4.030 . 4.030 3.107 2.865 3.709     .  0 0 "[    .    1    .    2]" 1 
       274 1  1 LEU MD1  1  2 LYS H    4.860 . 4.860 4.724 4.509 4.989 0.129  8 0 "[    .    1    .    2]" 1 
       275 1  3 CYS HB2  1 56 ASN HD22 4.150 . 4.150 3.523 2.897 4.001     .  0 0 "[    .    1    .    2]" 1 
       276 1 34 LEU HA   1 34 LEU HG   3.330 . 3.330 2.977 2.492 3.239     .  0 0 "[    .    1    .    2]" 1 
       277 1 48 LYS HA   1 48 LYS HG2  3.790 . 3.790 2.819 2.502 3.304     .  0 0 "[    .    1    .    2]" 1 
       278 1 48 LYS HA   1 48 LYS HG3  3.790 . 3.790 3.216 2.613 3.789     .  0 0 "[    .    1    .    2]" 1 
       279 1  3 CYS H    1  3 CYS HB3  3.930 . 3.930 3.851 3.794 3.894     .  0 0 "[    .    1    .    2]" 1 
       280 1  2 LYS HA   1  2 LYS HG3  4.170 . 4.170 3.811 3.415 3.907     .  0 0 "[    .    1    .    2]" 1 
       281 1  2 LYS HA   1 11 THR MG   4.560 . 4.560 3.888 3.419 4.232     .  0 0 "[    .    1    .    2]" 1 
       282 1 33 ILE QG   1 33 ILE MG   3.200 . 3.200 2.248 2.064 2.331     .  0 0 "[    .    1    .    2]" 1 
       283 1 33 ILE MD   1 33 ILE MG   3.690 . 3.690 2.206 1.886 3.244     .  0 0 "[    .    1    .    2]" 1 
       284 1 35 GLN HA   1 35 GLN HG2  4.100 . 4.100 2.691 2.463 3.619     .  0 0 "[    .    1    .    2]" 1 
       285 1 35 GLN HA   1 35 GLN HG3  4.100 . 4.100 3.121 2.836 3.731     .  0 0 "[    .    1    .    2]" 1 
       286 1 28 ARG H    1 30 LEU QD   5.140 . 5.140 5.111 4.171 5.464 0.324 11 0 "[    .    1    .    2]" 1 
       287 1 30 LEU QD   1 32 LEU QB   2.830 . 2.830 2.824 2.280 3.063 0.233  9 0 "[    .    1    .    2]" 1 
       288 1 16 MET HA   1 16 MET QG   3.220 . 3.220 2.343 2.115 2.441     .  0 0 "[    .    1    .    2]" 1 
       289 1 17 LYS HA   1 17 LYS QD   4.130 . 4.130 3.961 2.979 4.183 0.053 12 0 "[    .    1    .    2]" 1 
       290 1  8 LYS HA   1  8 LYS QG   3.750 . 3.750 2.691 2.390 3.380     .  0 0 "[    .    1    .    2]" 1 
       291 1  9 VAL MG2  1 10 VAL H    4.460 . 4.460 4.052 2.832 4.291     .  0 0 "[    .    1    .    2]" 1 
       292 1 22 ASN H    1 23 THR H    5.500 . 5.500 4.228 3.979 4.416     .  0 0 "[    .    1    .    2]" 1 
       293 1 22 ASN H    1 48 LYS H    5.500 . 5.500 4.710 4.509 4.946     .  0 0 "[    .    1    .    2]" 1 
       294 1 38 SER H    1 39 SER H    5.500 . 5.500 4.365 4.317 4.421     .  0 0 "[    .    1    .    2]" 1 
       295 1 19 CYS HA   1 38 SER H    4.420 . 4.420 3.123 2.948 3.224     .  0 0 "[    .    1    .    2]" 1 
       296 1 18 PHE H    1 38 SER H    3.870 . 3.870 3.251 3.144 3.337     .  0 0 "[    .    1    .    2]" 1 
       297 1 20 TYR H    1 38 SER H    5.500 . 5.500 4.127 3.770 4.411     .  0 0 "[    .    1    .    2]" 1 
       298 1 17 LYS H    1 38 SER H    5.460 . 5.460 4.571 4.142 4.780     .  0 0 "[    .    1    .    2]" 1 
       299 1 18 PHE QD   1 38 SER H    5.500 . 5.500 4.854 4.374 5.100     .  0 0 "[    .    1    .    2]" 1 
       300 1 20 TYR QD   1 38 SER H    4.750 . 4.750 3.058 2.605 3.302     .  0 0 "[    .    1    .    2]" 1 
       301 1 21 HIS H    1 21 HIS HD2  5.490 . 5.490 5.084 4.893 5.231     .  0 0 "[    .    1    .    2]" 1 
       302 1  4 PHE H    1 54 ARG H    5.500 . 5.500 4.666 4.400 5.064     .  0 0 "[    .    1    .    2]" 1 
       303 1  3 CYS H    1  4 PHE H    5.200 . 5.200 4.439 4.391 4.492     .  0 0 "[    .    1    .    2]" 1 
       304 1  4 PHE H    1 56 ASN HD22 3.630 . 3.630 2.719 2.470 2.839     .  0 0 "[    .    1    .    2]" 1 
       305 1  5 GLN H    1 10 VAL H    4.920 . 4.920 3.160 2.997 3.289     .  0 0 "[    .    1    .    2]" 1 
       306 1  4 PHE QD   1  5 GLN H    5.020 . 5.020 4.817 4.658 4.935     .  0 0 "[    .    1    .    2]" 1 
       307 1 19 CYS H    1 20 TYR H    5.500 . 5.500 4.426 4.274 4.521     .  0 0 "[    .    1    .    2]" 1 
       308 1 20 TYR HA   1 50 CYS H    4.360 . 4.360 3.401 3.131 3.757     .  0 0 "[    .    1    .    2]" 1 
       309 1 18 PHE QD   1 19 CYS H    4.410 . 4.410 4.129 3.958 4.399     .  0 0 "[    .    1    .    2]" 1 
       310 1 18 PHE H    1 19 CYS H    5.210 . 5.210 4.277 4.134 4.337     .  0 0 "[    .    1    .    2]" 1 
       311 1  2 LYS H    1 54 ARG H    5.290 . 5.290 3.989 3.796 4.402     .  0 0 "[    .    1    .    2]" 1 
       312 1  3 CYS H    1 54 ARG H    5.500 . 5.500 4.595 4.460 4.788     .  0 0 "[    .    1    .    2]" 1 
       313 1 53 ASP H    1 54 ARG H    5.500 . 5.500 4.493 4.404 4.563     .  0 0 "[    .    1    .    2]" 1 
       314 1 54 ARG H    1 55 CYS H    3.760 . 3.760 2.766 2.639 2.853     .  0 0 "[    .    1    .    2]" 1 
       315 1 17 LYS H    1 39 SER H    5.500 . 5.500 4.600 4.265 4.861     .  0 0 "[    .    1    .    2]" 1 
       316 1 43 GLU H    1 44 THR H    4.700 . 4.700 3.860 2.230 4.396     .  0 0 "[    .    1    .    2]" 1 
       317 1 13 HIS H    1 14 ARG H    5.500 . 5.500 4.593 4.550 4.644     .  0 0 "[    .    1    .    2]" 1 
       318 1 13 HIS HA   1 13 HIS HD2  3.660 . 3.660 2.762 2.631 2.978     .  0 0 "[    .    1    .    2]" 1 
       319 1 13 HIS H    1 13 HIS HD2  5.020 . 5.020 4.765 4.514 4.925     .  0 0 "[    .    1    .    2]" 1 
       320 1 15 ASP HB2  1 16 MET H    4.670 . 4.670 2.944 2.691 3.423     .  0 0 "[    .    1    .    2]" 1 
       321 1 15 ASP HB3  1 16 MET H    4.670 . 4.670 3.905 3.688 4.141     .  0 0 "[    .    1    .    2]" 1 
       322 1  6 HIS H    1  6 HIS HD2  5.500 . 5.500 4.183 1.946 5.174     .  0 0 "[    .    1    .    2]" 1 
       323 1 21 HIS HA   1 21 HIS HD2  3.790 . 3.790 2.614 2.422 2.842     .  0 0 "[    .    1    .    2]" 1 
       324 1  1 LEU MD2  1  2 LYS H    4.860 . 4.860 2.937 1.940 3.294     .  0 0 "[    .    1    .    2]" 1 
       325 1 21 HIS HB2  1 21 HIS HD2  3.540 . 3.540 3.386 2.895 3.575 0.035 16 0 "[    .    1    .    2]" 1 
       326 1  4 PHE H    1 56 ASN HD21 4.110 . 4.110 4.065 3.819 4.141 0.031  8 0 "[    .    1    .    2]" 1 
       327 1 15 ASP H    1 16 MET H    3.370 . 3.370 2.279 1.976 2.434     .  0 0 "[    .    1    .    2]" 1 
       328 1  3 CYS H    1 10 VAL H    3.840 . 3.840 3.016 2.855 3.171     .  0 0 "[    .    1    .    2]" 1 
       329 1  3 CYS H    1 12 CYS H    4.910 . 4.910 3.594 3.435 3.904     .  0 0 "[    .    1    .    2]" 1 
       330 1 33 ILE H    1 34 LEU H    5.130 . 5.130 4.074 3.838 4.397     .  0 0 "[    .    1    .    2]" 1 
       331 1 14 ARG H    1 15 ASP H    4.530 . 4.530 2.725 2.536 2.856     .  0 0 "[    .    1    .    2]" 1 
       332 1 20 TYR H    1 37 CYS H    5.070 . 5.070 4.513 4.313 4.772     .  0 0 "[    .    1    .    2]" 1 
       333 1 42 SER H    1 43 GLU H    5.370 . 5.370 4.200 3.804 4.548     .  0 0 "[    .    1    .    2]" 1 
       334 1 21 HIS H    1 48 LYS H    3.790 . 3.790 3.031 2.837 3.311     .  0 0 "[    .    1    .    2]" 1 
       335 1 45 GLU H    1 46 ASN H    3.740 . 3.740 2.228 2.011 2.416     .  0 0 "[    .    1    .    2]" 1 
       336 1 55 CYS H    1 56 ASN H    3.430 . 3.430 2.601 2.457 2.717     .  0 0 "[    .    1    .    2]" 1 
       337 1 45 GLU H    1 47 ASN H    5.500 . 5.500 3.938 3.485 4.175     .  0 0 "[    .    1    .    2]" 1 
       338 1  4 PHE QE   1 56 ASN H    5.500 . 5.500 4.422 3.852 5.068     .  0 0 "[    .    1    .    2]" 1 
       339 1 20 TYR QD   1 21 HIS H    4.740 . 4.740 3.601 3.276 3.825     .  0 0 "[    .    1    .    2]" 1 
       340 1 56 ASN H    1 57 LYS H    3.600 . 3.600 3.349 2.679 3.734 0.134  5 0 "[    .    1    .    2]" 1 
       341 1  4 PHE QD   1 56 ASN H    4.230 . 4.230 3.428 3.111 3.972     .  0 0 "[    .    1    .    2]" 1 
       342 1  4 PHE QD   1  9 VAL H    5.280 . 5.280 3.385 2.664 3.653     .  0 0 "[    .    1    .    2]" 1 
       343 1 22 ASN HD21 1 23 THR H    5.500 . 5.500 4.055 2.441 5.195     .  0 0 "[    .    1    .    2]" 1 
       344 1  4 PHE QE   1  9 VAL H    5.500 . 5.500 3.743 3.057 4.074     .  0 0 "[    .    1    .    2]" 1 
       345 1 22 ASN HD22 1 23 THR H    5.500 . 5.500 4.496 3.644 5.101     .  0 0 "[    .    1    .    2]" 1 
       346 1  8 LYS H    1  9 VAL H    5.500 . 5.500 4.464 4.421 4.524     .  0 0 "[    .    1    .    2]" 1 
       347 1 24 GLY H    1 25 MET H    5.500 . 5.500 4.154 2.635 4.602     .  0 0 "[    .    1    .    2]" 1 
       348 1 41 CYS H    1 42 SER H    5.010 . 5.010 4.341 3.907 4.592     .  0 0 "[    .    1    .    2]" 1 
       349 1 52 THR H    1 53 ASP H    5.000 . 5.000 4.348 4.174 4.483     .  0 0 "[    .    1    .    2]" 1 
       350 1 20 TYR QE   1 37 CYS H    4.290 . 4.290 3.157 2.760 3.921     .  0 0 "[    .    1    .    2]" 1 
       351 1  4 PHE QD   1  7 GLY H    5.500 . 5.500 4.449 4.212 4.660     .  0 0 "[    .    1    .    2]" 1 
       352 1 27 PHE QD   1 28 ARG H    4.900 . 4.900 3.751 3.429 4.455     .  0 0 "[    .    1    .    2]" 1 
       353 1 20 TYR QD   1 35 GLN H    5.500 . 5.500 5.334 3.705 5.547 0.047 11 0 "[    .    1    .    2]" 1 
       354 1  4 PHE QD   1 56 ASN HD22 5.420 . 5.420 4.338 3.949 4.731     .  0 0 "[    .    1    .    2]" 1 
       355 1 20 TYR QE   1 35 GLN H    5.160 . 5.160 4.650 3.473 5.031     .  0 0 "[    .    1    .    2]" 1 
       356 1 17 LYS H    1 18 PHE H    3.070 . 3.070 2.154 1.913 2.346     .  0 0 "[    .    1    .    2]" 1 
       357 1 18 PHE QE   1 41 CYS H    4.780 . 4.780 3.823 2.972 4.645     .  0 0 "[    .    1    .    2]" 1 
       358 1 18 PHE QD   1 41 CYS H    4.630 . 4.630 3.979 2.672 4.653 0.023  8 0 "[    .    1    .    2]" 1 
       359 1 55 CYS H    1 57 LYS H    5.500 . 5.500 5.160 4.630 5.530 0.030 13 0 "[    .    1    .    2]" 1 
       360 1 27 PHE H    1 27 PHE QD   4.800 . 4.800 3.226 2.055 3.798     .  0 0 "[    .    1    .    2]" 1 
       361 1 52 THR H    1 55 CYS H    5.500 . 5.500 4.165 3.821 4.464     .  0 0 "[    .    1    .    2]" 1 
       362 1 18 PHE QD   1 40 SER H    4.840 . 4.840 3.957 3.466 4.543     .  0 0 "[    .    1    .    2]" 1 
       363 1 17 LYS H    1 18 PHE QD   4.770 . 4.770 3.413 3.195 3.738     .  0 0 "[    .    1    .    2]" 1 
       364 1  4 PHE QD   1  8 LYS H    4.880 . 4.880 4.032 3.706 4.478     .  0 0 "[    .    1    .    2]" 1 
       365 1 22 ASN H    1 34 LEU QB   3.830 . 3.830 3.276 2.661 3.753     .  0 0 "[    .    1    .    2]" 1 
       366 1 22 ASN H    1 34 LEU QD   5.210 . 5.210 4.624 4.108 5.092     .  0 0 "[    .    1    .    2]" 1 
       367 1 22 ASN H    1 33 ILE MD   5.500 . 5.500 4.972 2.935 5.586 0.086 16 0 "[    .    1    .    2]" 1 
       368 1 22 ASN H    1 35 GLN HA   4.280 . 4.280 3.003 2.630 3.408     .  0 0 "[    .    1    .    2]" 1 
       369 1 16 MET HA   1 38 SER H    5.500 . 5.500 4.163 4.005 4.411     .  0 0 "[    .    1    .    2]" 1 
       370 1 12 CYS HB3  1 38 SER H    5.500 . 5.500 5.208 4.908 5.502 0.002 11 0 "[    .    1    .    2]" 1 
       371 1 37 CYS HB3  1 38 SER H    3.500 . 3.500 3.044 2.650 3.281     .  0 0 "[    .    1    .    2]" 1 
       372 1 16 MET HB2  1 38 SER H    5.470 . 5.470 5.044 4.748 5.341     .  0 0 "[    .    1    .    2]" 1 
       373 1 16 MET HB3  1 38 SER H    4.810 . 4.810 3.385 3.038 3.681     .  0 0 "[    .    1    .    2]" 1 
       374 1 16 MET QG   1 38 SER H    4.030 . 4.030 3.239 3.078 3.512     .  0 0 "[    .    1    .    2]" 1 
       375 1  4 PHE H    1 54 ARG HA   4.030 . 4.030 3.380 3.086 3.710     .  0 0 "[    .    1    .    2]" 1 
       376 1  5 GLN H    1 36 GLY QA   5.500 . 5.500 4.616 4.142 5.080     .  0 0 "[    .    1    .    2]" 1 
       377 1  5 GLN H    1  9 VAL HA   4.620 . 4.620 3.843 3.315 4.204     .  0 0 "[    .    1    .    2]" 1 
       378 1  4 PHE HB2  1  5 GLN H    4.530 . 4.530 4.422 4.371 4.484     .  0 0 "[    .    1    .    2]" 1 
       379 1  5 GLN H    1 10 VAL MG1  4.210 . 4.210 3.349 2.746 3.864     .  0 0 "[    .    1    .    2]" 1 
       380 1  5 GLN H    1 10 VAL MG2  4.410 . 4.410 2.216 2.020 2.474     .  0 0 "[    .    1    .    2]" 1 
       381 1 18 PHE HA   1 50 CYS H    4.930 . 4.930 4.192 3.910 4.591     .  0 0 "[    .    1    .    2]" 1 
       382 1 18 PHE HB2  1 50 CYS H    5.500 . 5.500 4.973 4.515 5.439     .  0 0 "[    .    1    .    2]" 1 
       383 1 19 CYS H    1 51 SER QB   5.500 . 5.500 4.484 3.817 5.016     .  0 0 "[    .    1    .    2]" 1 
       384 1  9 VAL MG1  1 54 ARG H    5.500 . 5.500 4.373 3.597 5.477     .  0 0 "[    .    1    .    2]" 1 
       385 1 16 MET HA   1 39 SER H    5.220 . 5.220 3.763 3.579 3.896     .  0 0 "[    .    1    .    2]" 1 
       386 1 39 SER H    1 40 SER QB   5.360 . 5.360 4.660 4.159 5.078     .  0 0 "[    .    1    .    2]" 1 
       387 1 16 MET HB3  1 39 SER H    5.500 . 5.500 5.332 5.079 5.519 0.019 20 0 "[    .    1    .    2]" 1 
       388 1 16 MET QG   1 39 SER H    5.500 . 5.500 3.375 3.020 3.585     .  0 0 "[    .    1    .    2]" 1 
       389 1  2 LYS HA   1 12 CYS H    3.610 . 3.610 2.701 2.299 3.098     .  0 0 "[    .    1    .    2]" 1 
       390 1  1 LEU QB   1 12 CYS H    4.440 . 4.440 3.898 3.439 4.271     .  0 0 "[    .    1    .    2]" 1 
       391 1 10 VAL MG2  1 12 CYS H    4.890 . 4.890 3.906 3.441 4.424     .  0 0 "[    .    1    .    2]" 1 
       392 1 14 ARG QG   1 15 ASP H    4.510 . 4.510 3.719 2.208 4.497     .  0 0 "[    .    1    .    2]" 1 
       393 1 14 ARG QB   1 15 ASP H    3.880 . 3.880 3.316 2.353 3.898 0.018  8 0 "[    .    1    .    2]" 1 
       394 1 13 HIS HB3  1 15 ASP H    4.240 . 4.240 2.737 2.636 3.103     .  0 0 "[    .    1    .    2]" 1 
       395 1 13 HIS HB2  1 15 ASP H    4.110 . 4.110 4.313 4.247 4.392 0.282 12 0 "[    .    1    .    2]" 1 
       396 1  2 LYS HA   1 10 VAL H    5.270 . 5.270 4.224 3.970 4.468     .  0 0 "[    .    1    .    2]" 1 
       397 1 20 TYR H    1 37 CYS HA   4.300 . 4.300 2.889 2.661 3.275     .  0 0 "[    .    1    .    2]" 1 
       398 1 20 TYR H    1 21 HIS HA   5.500 . 5.500 4.966 4.812 5.094     .  0 0 "[    .    1    .    2]" 1 
       399 1 21 HIS HA   1 34 LEU H    5.500 . 5.500 5.041 4.596 5.546 0.046 12 0 "[    .    1    .    2]" 1 
       400 1 49 CYS H    1 50 CYS HA   5.500 . 5.500 4.912 4.647 5.148     .  0 0 "[    .    1    .    2]" 1 
       401 1  3 CYS HA   1 56 ASN H    4.740 . 4.740 4.252 4.006 4.446     .  0 0 "[    .    1    .    2]" 1 
       402 1  3 CYS HA   1 10 VAL H    5.500 . 5.500 4.369 4.147 4.503     .  0 0 "[    .    1    .    2]" 1 
       403 1 20 TYR HB2  1 21 HIS H    3.680 . 3.680 2.608 2.390 2.769     .  0 0 "[    .    1    .    2]" 1 
       404 1 21 HIS HB3  1 48 LYS H    4.660 . 4.660 3.463 3.068 3.729     .  0 0 "[    .    1    .    2]" 1 
       405 1 18 PHE H    1 39 SER HA   4.390 . 4.390 3.712 3.353 3.978     .  0 0 "[    .    1    .    2]" 1 
       406 1  5 GLN QG   1 37 CYS H    5.200 . 5.200 3.303 1.837 4.067     .  0 0 "[    .    1    .    2]" 1 
       407 1 56 ASN H    1 57 LYS QB   4.870 . 4.870 4.492 3.657 4.823     .  0 0 "[    .    1    .    2]" 1 
       408 1  3 CYS HA   1 56 ASN HD22 4.840 . 4.840 4.585 4.183 4.821     .  0 0 "[    .    1    .    2]" 1 
       409 1 33 ILE MD   1 35 GLN H    4.280 . 4.280 4.303 4.088 4.375 0.095 11 0 "[    .    1    .    2]" 1 
       410 1 34 LEU QD   1 35 GLN H    4.720 . 4.720 4.063 3.795 4.445     .  0 0 "[    .    1    .    2]" 1 
       411 1  3 CYS HA   1 55 CYS H    4.520 . 4.520 4.254 4.009 4.531 0.011 20 0 "[    .    1    .    2]" 1 
       412 1 53 ASP HA   1 55 CYS H    4.740 . 4.740 3.574 3.356 3.873     .  0 0 "[    .    1    .    2]" 1 
       413 1 38 SER HA   1 40 SER H    4.290 . 4.290 4.035 3.766 4.334 0.044 13 0 "[    .    1    .    2]" 1 
       414 1 55 CYS H    1 55 CYS HB2  3.660 . 3.660 3.591 3.551 3.661 0.001 16 0 "[    .    1    .    2]" 1 
       415 1 55 CYS H    1 55 CYS HB3  3.660 . 3.660 2.586 2.530 2.755     .  0 0 "[    .    1    .    2]" 1 
       416 1 13 HIS HB2  1 16 MET H    5.040 . 5.040 4.893 4.554 5.068 0.028 11 0 "[    .    1    .    2]" 1 
       417 1 13 HIS HB3  1 16 MET H    4.110 . 4.110 3.359 2.981 3.562     .  0 0 "[    .    1    .    2]" 1 
       418 1 45 GLU QB   1 47 ASN H    5.110 . 5.110 4.867 4.426 5.181 0.071  2 0 "[    .    1    .    2]" 1 
       419 1 38 SER HB3  1 40 SER H    4.420 . 4.420 3.653 2.888 4.298     .  0 0 "[    .    1    .    2]" 1 
       420 1  4 PHE HA   1  8 LYS H    4.800 . 4.800 4.047 3.650 4.524     .  0 0 "[    .    1    .    2]" 1 
       421 1  6 HIS HA   1  8 LYS H    4.740 . 4.740 4.158 3.947 4.520     .  0 0 "[    .    1    .    2]" 1 
       422 1 52 THR H    1 55 CYS HB3  4.310 . 4.310 3.094 2.794 3.666     .  0 0 "[    .    1    .    2]" 1 
       423 1  5 GLN HE21 1 10 VAL MG1  4.950 . 4.950 3.392 2.234 4.226     .  0 0 "[    .    1    .    2]" 1 
       424 1 22 ASN HD22 1 34 LEU QD   4.770 . 4.770 3.472 2.486 4.342     .  0 0 "[    .    1    .    2]" 1 
       425 1 26 PRO HA   1 27 PHE QD   5.410 . 5.410 4.319 3.029 4.993     .  0 0 "[    .    1    .    2]" 1 
       426 1  6 HIS HA   1  6 HIS HD2  4.590 . 4.590 3.575 2.457 4.621 0.031 16 0 "[    .    1    .    2]" 1 
       427 1 18 PHE QE   1 51 SER QB   4.320 . 4.320 3.661 2.925 4.360 0.040 15 0 "[    .    1    .    2]" 1 
       428 1  9 VAL MG1  1 54 ARG HE   5.500 . 5.500 4.025 2.701 5.056     .  0 0 "[    .    1    .    2]" 1 
       429 1 27 PHE QE   1 30 LEU QD   4.520 . 4.520 3.685 2.783 4.047     .  0 0 "[    .    1    .    2]" 1 
       430 1 17 LYS HB3  1 18 PHE QE   4.340 . 4.340 3.613 2.863 4.097     .  0 0 "[    .    1    .    2]" 1 
       431 1 17 LYS HB2  1 18 PHE QE   4.340 . 4.340 3.270 2.822 4.363 0.023  8 0 "[    .    1    .    2]" 1 
       432 1 17 LYS QD   1 18 PHE QE   4.190 . 4.190 2.995 2.222 4.109     .  0 0 "[    .    1    .    2]" 1 
       433 1 17 LYS QG   1 18 PHE QE   4.660 . 4.660 4.180 3.240 4.684 0.024 20 0 "[    .    1    .    2]" 1 
       434 1  4 PHE HB2  1 35 GLN HE21 4.510 . 4.510 3.013 2.045 4.250     .  0 0 "[    .    1    .    2]" 1 
       435 1  4 PHE HB3  1 35 GLN HE21 4.510 . 4.510 3.571 2.979 4.292     .  0 0 "[    .    1    .    2]" 1 
       436 1  4 PHE QE   1 57 LYS QE   5.210 . 5.210 4.028 2.660 5.037     .  0 0 "[    .    1    .    2]" 1 
       437 1  4 PHE QE   1 54 ARG QB   2.820 . 2.820 2.171 1.949 2.468     .  0 0 "[    .    1    .    2]" 1 
       438 1  4 PHE QE   1 57 LYS QB   2.940 . 2.940 2.090 1.984 2.672     .  0 0 "[    .    1    .    2]" 1 
       439 1  4 PHE QE   1 57 LYS HG2  4.950 . 4.950 3.552 2.077 4.256     .  0 0 "[    .    1    .    2]" 1 
       440 1  4 PHE QE   1 57 LYS HG3  4.950 . 4.950 4.592 3.130 4.985 0.035  1 0 "[    .    1    .    2]" 1 
       441 1  4 PHE QE   1 54 ARG HG2  3.940 . 3.940 3.427 3.017 3.736     .  0 0 "[    .    1    .    2]" 1 
       442 1 21 HIS HD2  1 33 ILE MD   4.660 . 4.660 3.300 2.052 4.120     .  0 0 "[    .    1    .    2]" 1 
       443 1 21 HIS HD2  1 33 ILE MG   5.460 . 5.460 4.378 3.326 5.521 0.061 17 0 "[    .    1    .    2]" 1 
       444 1 21 HIS HD2  1 23 THR MG   5.500 . 5.500 4.289 3.340 5.068     .  0 0 "[    .    1    .    2]" 1 
       445 1 27 PHE QD   1 30 LEU QD   3.790 . 3.790 2.519 2.051 3.345     .  0 0 "[    .    1    .    2]" 1 
       446 1 26 PRO QG   1 27 PHE QD   5.500 . 5.500 5.436 5.061 5.529 0.029  8 0 "[    .    1    .    2]" 1 
       447 1 17 LYS HB3  1 18 PHE QD   4.110 . 4.110 3.580 2.434 4.125 0.015  4 0 "[    .    1    .    2]" 1 
       448 1 17 LYS HB2  1 18 PHE QD   4.110 . 4.110 3.026 2.438 4.170 0.060 15 0 "[    .    1    .    2]" 1 
       449 1 17 LYS QD   1 18 PHE QD   4.750 . 4.750 4.003 3.535 4.445     .  0 0 "[    .    1    .    2]" 1 
       450 1 18 PHE QD   1 40 SER QB   5.130 . 5.130 4.713 4.311 5.361 0.231  7 0 "[    .    1    .    2]" 1 
       451 1 18 PHE QD   1 51 SER QB   3.740 . 3.740 3.070 2.439 3.860 0.120 16 0 "[    .    1    .    2]" 1 
       452 1 17 LYS HA   1 18 PHE QD   4.820 . 4.820 4.845 4.783 4.906 0.086 19 0 "[    .    1    .    2]" 1 
       453 1 16 MET HA   1 18 PHE QD   5.190 . 5.190 4.899 4.716 5.213 0.023  6 0 "[    .    1    .    2]" 1 
       454 1 18 PHE QD   1 40 SER HA   3.580 . 3.580 2.943 2.404 3.594 0.014 15 0 "[    .    1    .    2]" 1 
       455 1 18 PHE QD   1 39 SER HA   4.200 . 4.200 3.911 3.591 4.073     .  0 0 "[    .    1    .    2]" 1 
       456 1 18 PHE QD   1 51 SER HA   4.640 . 4.640 4.013 3.602 4.537     .  0 0 "[    .    1    .    2]" 1 
       457 1 18 PHE QD   1 50 CYS HA   5.500 . 5.500 3.863 3.127 4.386     .  0 0 "[    .    1    .    2]" 1 
       458 1 18 PHE QD   1 49 CYS HA   5.270 . 5.270 4.804 4.321 5.456 0.186  5 0 "[    .    1    .    2]" 1 
       459 1 20 TYR QD   1 36 GLY H    4.630 . 4.630 3.217 2.998 3.400     .  0 0 "[    .    1    .    2]" 1 
       460 1 19 CYS HA   1 20 TYR QD   4.590 . 4.590 3.868 3.430 4.223     .  0 0 "[    .    1    .    2]" 1 
       461 1 20 TYR QD   1 21 HIS HA   4.230 . 4.230 3.564 3.123 4.015     .  0 0 "[    .    1    .    2]" 1 
       462 1 20 TYR QD   1 38 SER HA   4.510 . 4.510 3.986 3.361 4.484     .  0 0 "[    .    1    .    2]" 1 
       463 1 20 TYR QD   1 35 GLN HA   4.010 . 4.010 3.489 2.909 3.725     .  0 0 "[    .    1    .    2]" 1 
       464 1 55 CYS HA   1 57 LYS H    4.340 . 4.340 3.822 3.388 4.187     .  0 0 "[    .    1    .    2]" 1 
       465 1 20 TYR QD   1 38 SER HB2  3.860 . 3.860 2.178 1.902 2.789     .  0 0 "[    .    1    .    2]" 1 
       466 1 20 TYR QD   1 36 GLY QA   4.480 . 4.480 3.972 3.690 4.269     .  0 0 "[    .    1    .    2]" 1 
       467 1 20 TYR QD   1 38 SER HB3  3.860 . 3.860 2.704 2.545 2.887     .  0 0 "[    .    1    .    2]" 1 
       468 1 20 TYR QD   1 34 LEU QB   4.270 . 4.270 3.794 3.315 4.183     .  0 0 "[    .    1    .    2]" 1 
       469 1 57 LYS H    1 57 LYS QB   2.870 . 2.870 2.858 1.818 3.090 0.220  9 0 "[    .    1    .    2]" 1 
       470 1 57 LYS H    1 57 LYS HG2  3.970 . 3.970 2.250 1.858 3.907     .  0 0 "[    .    1    .    2]" 1 
       471 1 57 LYS H    1 57 LYS HG3  3.970 . 3.970 3.057 2.766 4.055 0.085 20 0 "[    .    1    .    2]" 1 
       472 1  5 GLN HE22 1 10 VAL MG2  5.090 . 5.090 3.031 2.693 3.811     .  0 0 "[    .    1    .    2]" 1 
       473 1  4 PHE QD   1 10 VAL MG2  5.500 . 5.500 5.701 5.510 5.972 0.472  9 0 "[    .    1    .    2]" 1 
       474 1  4 PHE QD   1 54 ARG HG2  5.500 . 5.500 4.241 3.808 4.648     .  0 0 "[    .    1    .    2]" 1 
       475 1  4 PHE QD   1 10 VAL MG1  5.500 . 5.500 5.479 5.316 5.557 0.057 20 0 "[    .    1    .    2]" 1 
       476 1  4 PHE QD   1 57 LYS HG3  5.500 . 5.500 5.485 4.986 5.780 0.280 10 0 "[    .    1    .    2]" 1 
       477 1  4 PHE QD   1 57 LYS HG2  5.500 . 5.500 4.443 3.737 4.840     .  0 0 "[    .    1    .    2]" 1 
       478 1  4 PHE QD   1 57 LYS QB   3.550 . 3.550 2.923 2.395 3.598 0.048 20 0 "[    .    1    .    2]" 1 
       479 1  4 PHE QD   1 54 ARG QB   4.250 . 4.250 3.895 3.420 4.251 0.001  1 0 "[    .    1    .    2]" 1 
       480 1  3 CYS HB3  1  4 PHE QD   5.020 . 5.020 4.302 3.936 4.812     .  0 0 "[    .    1    .    2]" 1 
       481 1  4 PHE QD   1 57 LYS HA   3.520 . 3.520 3.148 2.569 3.579 0.059 17 0 "[    .    1    .    2]" 1 
       482 1  4 PHE QD   1 54 ARG HA   3.640 . 3.640 3.199 2.956 3.543     .  0 0 "[    .    1    .    2]" 1 
       483 1  4 PHE QD   1  9 VAL HA   4.290 . 4.290 3.612 3.309 3.965     .  0 0 "[    .    1    .    2]" 1 
       484 1  4 PHE QD   1  8 LYS HA   4.100 . 4.100 2.691 2.401 3.263     .  0 0 "[    .    1    .    2]" 1 
       485 1  3 CYS HA   1  4 PHE QD   4.880 . 4.880 3.976 3.571 4.387     .  0 0 "[    .    1    .    2]" 1 
       486 1 20 TYR QE   1 37 CYS HA   4.960 . 4.960 3.987 3.563 4.382     .  0 0 "[    .    1    .    2]" 1 
       487 1 20 TYR QE   1 36 GLY H    4.950 . 4.950 3.464 3.146 3.665     .  0 0 "[    .    1    .    2]" 1 
       488 1 20 TYR QE   1 21 HIS HA   5.500 . 5.500 5.089 4.603 5.505 0.005  2 0 "[    .    1    .    2]" 1 
       489 1 20 TYR QE   1 38 SER HA   4.790 . 4.790 3.545 2.914 3.987     .  0 0 "[    .    1    .    2]" 1 
       490 1 20 TYR QE   1 35 GLN HA   4.180 . 4.180 3.988 3.540 4.185 0.005 11 0 "[    .    1    .    2]" 1 
       491 1 20 TYR QE   1 38 SER HB2  5.030 . 5.030 2.488 2.008 2.910     .  0 0 "[    .    1    .    2]" 1 
       492 1 20 TYR QE   1 36 GLY QA   3.490 . 3.490 3.078 2.771 3.445     .  0 0 "[    .    1    .    2]" 1 
       493 1 20 TYR QE   1 38 SER HB3  5.030 . 5.030 4.023 3.407 4.356     .  0 0 "[    .    1    .    2]" 1 
       494 1 20 TYR QE   1 34 LEU QB   3.010 . 3.010 2.493 1.932 2.827     .  0 0 "[    .    1    .    2]" 1 
       495 1 20 TYR QE   1 34 LEU HG   5.500 . 5.500 5.239 4.328 5.583 0.083  8 0 "[    .    1    .    2]" 1 
       496 1 20 TYR QE   1 34 LEU QD   3.740 . 3.740 3.571 2.587 3.813 0.073 10 0 "[    .    1    .    2]" 1 
       497 1 36 GLY QA   1 37 CYS HA   4.540 . 4.540 3.894 3.849 3.934     .  0 0 "[    .    1    .    2]" 1 
       498 1 21 HIS HB3  1 47 ASN HA   5.320 . 5.320 5.057 4.662 5.306     .  0 0 "[    .    1    .    2]" 1 
       499 1 22 ASN HB2  1 47 ASN HA   5.180 . 5.180 3.512 2.606 4.324     .  0 0 "[    .    1    .    2]" 1 
       500 1  3 CYS HA   1 54 ARG HA   3.480 . 3.480 2.415 2.126 2.728     .  0 0 "[    .    1    .    2]" 1 
       501 1  5 GLN HA   1 36 GLY QA   3.420 . 3.420 2.332 1.897 2.892     .  0 0 "[    .    1    .    2]" 1 
       502 1 10 VAL HA   1 11 THR HB   4.910 . 4.910 4.776 4.658 4.868     .  0 0 "[    .    1    .    2]" 1 
       503 1 35 GLN HA   1 36 GLY QA   4.300 . 4.300 3.870 3.815 3.917     .  0 0 "[    .    1    .    2]" 1 
       504 1 13 HIS HA   1 14 ARG HA   4.430 . 4.430 4.281 4.221 4.411     .  0 0 "[    .    1    .    2]" 1 
       505 1 44 THR HA   1 45 GLU HA   5.500 . 5.500 4.349 4.222 4.413     .  0 0 "[    .    1    .    2]" 1 
       506 1  4 PHE HA   1  9 VAL HA   3.070 . 3.070 2.574 2.031 2.861     .  0 0 "[    .    1    .    2]" 1 
       507 1  8 LYS HA   1  9 VAL HA   4.450 . 4.450 4.317 4.250 4.378     .  0 0 "[    .    1    .    2]" 1 
       508 1 49 CYS QB   1 50 CYS HA   4.690 . 4.690 4.150 3.803 4.414     .  0 0 "[    .    1    .    2]" 1 
       509 1 19 CYS HB2  1 49 CYS HA   5.470 . 5.470 5.017 4.481 5.298     .  0 0 "[    .    1    .    2]" 1 
       510 1 19 CYS HB3  1 20 TYR HA   5.290 . 5.290 4.677 4.464 4.869     .  0 0 "[    .    1    .    2]" 1 
       511 1 19 CYS HB3  1 36 GLY H    5.500 . 5.500 5.115 4.868 5.471     .  0 0 "[    .    1    .    2]" 1 
       512 1 16 MET QG   1 37 CYS HA   5.010 . 5.010 3.947 3.715 4.308     .  0 0 "[    .    1    .    2]" 1 
       513 1  3 CYS HA   1 54 ARG QB   5.500 . 5.500 4.346 3.975 4.742     .  0 0 "[    .    1    .    2]" 1 
       514 1 53 ASP HA   1 54 ARG QB   5.500 . 5.500 4.459 4.298 4.574     .  0 0 "[    .    1    .    2]" 1 
       515 1 12 CYS HB3  1 16 MET HB3  4.230 . 4.230 2.692 2.595 2.818     .  0 0 "[    .    1    .    2]" 1 
       516 1 16 MET HB3  1 37 CYS HB2  4.780 . 4.780 3.312 2.989 3.608     .  0 0 "[    .    1    .    2]" 1 
       517 1 16 MET HB2  1 37 CYS HB2  3.960 . 3.960 3.960 3.833 4.011 0.051  9 0 "[    .    1    .    2]" 1 
       518 1  4 PHE HB2  1  9 VAL HA   5.450 . 5.450 5.182 4.694 5.427     .  0 0 "[    .    1    .    2]" 1 
       519 1 22 ASN HB3  1 34 LEU QB   3.250 . 3.250 1.851 1.765 2.095     .  0 0 "[    .    1    .    2]" 1 
       520 1 12 CYS HB3  1 16 MET QG   4.360 . 4.360 2.686 2.363 3.643     .  0 0 "[    .    1    .    2]" 1 
       521 1 16 MET QG   1 37 CYS HB2  3.930 . 3.930 2.306 1.986 3.287     .  0 0 "[    .    1    .    2]" 1 
       522 1 54 ARG HA   1 57 LYS QB   4.550 . 4.550 4.546 4.219 4.637 0.087  4 0 "[    .    1    .    2]" 1 
       523 1  9 VAL MG2  1 54 ARG HG2  4.100 . 4.100 2.248 1.954 2.535     .  0 0 "[    .    1    .    2]" 1 
       524 1  1 LEU MD2  1 51 SER QB   5.500 . 5.500 4.034 3.201 4.836     .  0 0 "[    .    1    .    2]" 1 
       525 1 23 THR HA   1 33 ILE MD   5.350 . 5.350 4.013 1.835 5.524 0.174 10 0 "[    .    1    .    2]" 1 
       526 1 33 ILE MD   1 35 GLN HA   5.500 . 5.500 5.167 4.419 5.507 0.007 14 0 "[    .    1    .    2]" 1 
       527 1 10 VAL HA   1 10 VAL MG1  3.150 . 3.150 2.424 2.359 2.495     .  0 0 "[    .    1    .    2]" 1 
       528 1  1 LEU QB   1 12 CYS HB2  3.590 . 3.590 2.717 2.276 3.089     .  0 0 "[    .    1    .    2]" 1 
       529 1  5 GLN QG   1 36 GLY QA   4.070 . 4.070 2.045 1.824 2.306     .  0 0 "[    .    1    .    2]" 1 
       530 1 54 ARG QB   1 54 ARG HD3  3.540 . 3.540 2.799 2.161 3.296     .  0 0 "[    .    1    .    2]" 1 
       531 1 18 PHE HB3  1 38 SER H    4.780 . 4.780 4.592 4.391 4.791 0.011  6 0 "[    .    1    .    2]" 1 
       532 1  4 PHE H    1 10 VAL MG2  5.500 . 5.500 5.016 4.816 5.230     .  0 0 "[    .    1    .    2]" 1 
       533 1  4 PHE H    1 54 ARG HG2  5.500 . 5.500 4.708 3.935 5.405     .  0 0 "[    .    1    .    2]" 1 
       534 1  9 VAL MG2  1 54 ARG H    5.500 . 5.500 4.952 3.354 5.481     .  0 0 "[    .    1    .    2]" 1 
       535 1 21 HIS H    1 49 CYS HA   4.600 . 4.600 3.603 3.194 4.024     .  0 0 "[    .    1    .    2]" 1 
       536 1 36 GLY H    1 56 ASN HD21 3.940 . 3.940 3.059 2.651 3.600     .  0 0 "[    .    1    .    2]" 1 
       537 1 36 GLY QA   1 56 ASN HD22 4.180 . 4.180 3.725 3.164 4.211 0.031  8 0 "[    .    1    .    2]" 1 
       538 1 19 CYS HA   1 56 ASN HD22 5.500 . 5.500 5.118 4.556 5.527 0.027 12 0 "[    .    1    .    2]" 1 
       539 1 19 CYS HA   1 56 ASN HD21 5.500 . 5.500 4.756 4.402 5.224     .  0 0 "[    .    1    .    2]" 1 
       540 1 50 CYS HA   1 52 THR H    5.000 . 5.000 4.485 4.062 4.968     .  0 0 "[    .    1    .    2]" 1 
       541 1 17 LYS H    1 39 SER HA   3.320 . 3.320 2.189 1.818 2.494     .  0 0 "[    .    1    .    2]" 1 
       542 1 14 ARG HA   1 16 MET H    4.220 . 4.220 3.734 3.391 4.107     .  0 0 "[    .    1    .    2]" 1 
       543 1  5 GLN HE21 1 36 GLY QA   5.490 . 5.490 4.700 3.355 5.200     .  0 0 "[    .    1    .    2]" 1 
       544 1 45 GLU HA   1 47 ASN H    5.290 . 5.290 4.286 3.361 4.801     .  0 0 "[    .    1    .    2]" 1 
       545 1 44 THR HA   1 47 ASN H    5.410 . 5.410 4.719 4.111 5.192     .  0 0 "[    .    1    .    2]" 1 
       546 1 18 PHE QE   1 40 SER HA   3.960 . 3.960 2.753 2.231 3.439     .  0 0 "[    .    1    .    2]" 1 
       547 1  4 PHE QE   1  8 LYS HA   5.430 . 5.430 3.762 3.377 4.325     .  0 0 "[    .    1    .    2]" 1 
       548 1 52 THR H    1 55 CYS HB2  4.310 . 4.310 4.017 3.621 4.330 0.020 16 0 "[    .    1    .    2]" 1 
       549 1 16 MET QG   1 17 LYS H    4.330 . 4.330 4.032 3.693 4.162     .  0 0 "[    .    1    .    2]" 1 
       550 1 16 MET HB3  1 17 LYS H    5.000 . 5.000 3.733 3.256 3.905     .  0 0 "[    .    1    .    2]" 1 
       551 1 16 MET HB2  1 17 LYS H    4.620 . 4.620 4.435 4.245 4.514     .  0 0 "[    .    1    .    2]" 1 
       552 1 54 ARG QB   1 54 ARG HE   3.920 . 3.920 2.608 1.874 3.816     .  0 0 "[    .    1    .    2]" 1 
       553 1  9 VAL MG2  1 54 ARG HE   5.500 . 5.500 3.582 1.879 4.766     .  0 0 "[    .    1    .    2]" 1 
       554 1  9 VAL H    1  9 VAL MG2  3.990 . 3.990 2.229 1.958 3.788     .  0 0 "[    .    1    .    2]" 1 
       555 1 18 PHE QD   1 49 CYS QB   3.370 . 3.370 3.003 2.575 3.735 0.365 20 0 "[    .    1    .    2]" 1 
       556 1  4 PHE HB3  1 35 GLN HE22 4.510 . 4.510 3.441 2.769 4.310     .  0 0 "[    .    1    .    2]" 1 
       557 1  4 PHE HB2  1 35 GLN HE22 4.510 . 4.510 3.066 2.398 4.399     .  0 0 "[    .    1    .    2]" 1 
       558 1 21 HIS HA   1 36 GLY H    4.990 . 4.990 3.850 3.530 4.213     .  0 0 "[    .    1    .    2]" 1 
       559 1  3 CYS HB2  1 19 CYS HA   5.130 . 5.130 4.167 3.731 4.589     .  0 0 "[    .    1    .    2]" 1 
       560 1 16 MET QG   1 19 CYS HA   5.500 . 5.500 5.331 5.126 5.407     .  0 0 "[    .    1    .    2]" 1 
       561 1 20 TYR HB3  1 49 CYS HA   4.880 . 4.880 3.419 2.911 3.961     .  0 0 "[    .    1    .    2]" 1 
       562 1 18 PHE HB3  1 49 CYS HA   4.680 . 4.680 3.728 3.316 4.503     .  0 0 "[    .    1    .    2]" 1 
       563 1 18 PHE QD   1 50 CYS H    4.440 . 4.440 4.057 3.687 4.471 0.031  5 0 "[    .    1    .    2]" 1 
       564 1  6 HIS H    1  7 GLY H    4.270 . 4.270 2.388 2.097 2.596     .  0 0 "[    .    1    .    2]" 1 
       565 1 16 MET QG   1 39 SER HA   4.080 . 4.080 3.621 3.286 3.817     .  0 0 "[    .    1    .    2]" 1 
       566 1 21 HIS HA   1 22 ASN H    3.170 . 3.170 2.148 2.079 2.207     .  0 0 "[    .    1    .    2]" 1 
       567 1 21 HIS HB3  1 21 HIS HD2  3.960 . 3.960 3.887 3.752 3.953     .  0 0 "[    .    1    .    2]" 1 
       568 1 33 ILE QG   1 34 LEU H    5.320 . 5.320 4.343 2.964 4.738     .  0 0 "[    .    1    .    2]" 1 
       569 1 33 ILE HB   1 34 LEU H    4.690 . 4.690 4.430 4.224 4.579     .  0 0 "[    .    1    .    2]" 1 
       570 1 44 THR MG   1 45 GLU H    3.890 . 3.890 3.530 2.830 3.808     .  0 0 "[    .    1    .    2]" 1 
       571 1 20 TYR HA   1 49 CYS HA   3.460 . 3.460 2.304 2.082 2.529     .  0 0 "[    .    1    .    2]" 1 
       572 1 22 ASN HA   1 47 ASN HA   3.300 . 3.300 2.129 1.843 2.536     .  0 0 "[    .    1    .    2]" 1 
       573 1 19 CYS HA   1 37 CYS HA   3.490 . 3.490 2.038 1.869 2.277     .  0 0 "[    .    1    .    2]" 1 
       574 1 19 CYS HA   1 36 GLY QA   5.320 . 5.320 4.935 4.751 5.176     .  0 0 "[    .    1    .    2]" 1 
       575 1 35 GLN HB2  1 56 ASN HD21 4.640 . 4.640 3.664 1.862 4.256     .  0 0 "[    .    1    .    2]" 1 
       576 1 35 GLN HB3  1 56 ASN HD21 4.640 . 4.640 2.343 1.728 3.810     .  0 0 "[    .    1    .    2]" 1 
       577 1 36 GLY H    1 56 ASN HB2  5.500 . 5.500 4.680 4.168 5.286     .  0 0 "[    .    1    .    2]" 1 
       578 1 36 GLY H    1 56 ASN HB3  5.500 . 5.500 5.182 4.877 5.504 0.004  6 0 "[    .    1    .    2]" 1 
       579 1 21 HIS HA   1 56 ASN HD21 5.500 . 5.500 3.916 3.584 4.431     .  0 0 "[    .    1    .    2]" 1 
       580 1 21 HIS HA   1 35 GLN H    5.500 . 5.500 4.656 3.579 5.094     .  0 0 "[    .    1    .    2]" 1 
       581 1 44 THR MG   1 47 ASN HB3  4.210 . 4.210 3.270 1.860 3.996     .  0 0 "[    .    1    .    2]" 1 
       582 1  4 PHE HB3  1  5 GLN H    4.530 . 4.530 4.103 3.967 4.224     .  0 0 "[    .    1    .    2]" 1 
       583 1  4 PHE HB2  1 56 ASN HD22 4.520 . 4.520 3.272 2.853 3.664     .  0 0 "[    .    1    .    2]" 1 
       584 1  4 PHE HB3  1 56 ASN HD22 4.520 . 4.520 4.480 4.057 4.811 0.291 13 0 "[    .    1    .    2]" 1 
       585 1 20 TYR QD   1 22 ASN HB2  3.960 . 3.960 2.757 2.211 3.746     .  0 0 "[    .    1    .    2]" 1 
       586 1 20 TYR QD   1 37 CYS HA   4.340 . 4.340 3.241 2.890 3.692     .  0 0 "[    .    1    .    2]" 1 
       587 1  6 HIS H    1  6 HIS HB2  4.160 . 4.160 2.707 2.514 3.803     .  0 0 "[    .    1    .    2]" 1 
       588 1  9 VAL MG2  1 54 ARG HG3  4.720 . 4.720 3.370 2.444 3.705     .  0 0 "[    .    1    .    2]" 1 
       589 1  9 VAL MG2  1 54 ARG QB   5.110 . 5.110 3.718 3.333 4.150     .  0 0 "[    .    1    .    2]" 1 
       590 1  9 VAL MG2  1 54 ARG HD3  4.820 . 4.820 3.012 1.988 4.087     .  0 0 "[    .    1    .    2]" 1 
       591 1  9 VAL MG2  1 54 ARG HD2  4.820 . 4.820 3.019 2.352 4.112     .  0 0 "[    .    1    .    2]" 1 
       592 1  9 VAL MG1  1 54 ARG HG2  4.100 . 4.100 2.672 2.273 3.220     .  0 0 "[    .    1    .    2]" 1 
       593 1  9 VAL MG1  1 54 ARG HG3  4.720 . 4.720 3.080 2.603 3.853     .  0 0 "[    .    1    .    2]" 1 
       594 1  9 VAL MG1  1 54 ARG QB   5.110 . 5.110 4.280 3.941 4.749     .  0 0 "[    .    1    .    2]" 1 
       595 1  9 VAL MG1  1 54 ARG HD3  4.820 . 4.820 3.534 2.182 4.798     .  0 0 "[    .    1    .    2]" 1 
       596 1  9 VAL MG1  1 54 ARG HD2  4.820 . 4.820 3.634 2.445 4.793     .  0 0 "[    .    1    .    2]" 1 
       597 1 23 THR MG   1 46 ASN HA   5.300 . 5.300 3.928 2.976 4.639     .  0 0 "[    .    1    .    2]" 1 
       598 1 23 THR MG   1 33 ILE MD   5.500 . 5.500 4.680 3.344 5.512 0.012  6 0 "[    .    1    .    2]" 1 
       599 1  3 CYS HB2  1 10 VAL MG2  4.630 . 4.630 4.261 3.611 4.638 0.008  1 0 "[    .    1    .    2]" 1 
       600 1  5 GLN QG   1 10 VAL MG2  4.320 . 4.320 3.467 2.252 3.689     .  0 0 "[    .    1    .    2]" 1 
       601 1  3 CYS HB3  1 10 VAL MG2  5.500 . 5.500 5.214 4.773 5.515 0.015  2 0 "[    .    1    .    2]" 1 
       602 1 54 ARG HA   1 54 ARG HG2  3.700 . 3.700 2.554 2.480 2.655     .  0 0 "[    .    1    .    2]" 1 
       603 1  9 VAL HA   1 10 VAL MG2  4.510 . 4.510 3.889 3.615 4.081     .  0 0 "[    .    1    .    2]" 1 
       604 1  9 VAL HA   1 54 ARG HG2  4.820 . 4.820 4.165 3.761 4.867 0.047  1 0 "[    .    1    .    2]" 1 
       605 1 10 VAL MG2  1 36 GLY QA   5.500 . 5.500 4.674 4.170 5.090     .  0 0 "[    .    1    .    2]" 1 
       606 1  5 GLN HA   1 10 VAL MG2  4.890 . 4.890 4.041 3.884 4.158     .  0 0 "[    .    1    .    2]" 1 
       607 1 10 VAL MG2  1 11 THR HA   5.300 . 5.300 4.077 3.823 4.399     .  0 0 "[    .    1    .    2]" 1 
       608 1 10 VAL MG2  1 12 CYS HA   4.710 . 4.710 3.741 3.379 4.095     .  0 0 "[    .    1    .    2]" 1 
       609 1  2 LYS HA   1 10 VAL MG2  5.080 . 5.080 4.299 3.985 4.582     .  0 0 "[    .    1    .    2]" 1 
       610 1  3 CYS HA   1 54 ARG HG2  5.470 . 5.470 3.568 2.996 4.383     .  0 0 "[    .    1    .    2]" 1 
       611 1 44 THR MG   1 47 ASN HB2  4.210 . 4.210 4.196 2.730 5.161 0.951 15 7 "[* - . * *1    +**  2]" 1 
       612 1 42 SER HB3  1 44 THR MG   4.540 . 4.540 3.479 2.792 4.059     .  0 0 "[    .    1    .    2]" 1 
       613 1 22 ASN HB3  1 34 LEU QD   4.040 . 4.040 2.970 2.385 3.523     .  0 0 "[    .    1    .    2]" 1 
       614 1 27 PHE HB2  1 30 LEU HG   4.640 . 4.640 3.694 2.846 5.153 0.513 17 1 "[    .    1    . +  2]" 1 
       615 1 22 ASN HB2  1 34 LEU QD   4.150 . 4.150 3.738 2.677 4.083     .  0 0 "[    .    1    .    2]" 1 
       616 1 27 PHE HB3  1 30 LEU HG   4.780 . 4.780 4.474 3.395 5.665 0.885  2 4 "[ +  .-   1    .  * *]" 1 
       617 1 27 PHE HB2  1 30 LEU QD   4.380 . 4.380 2.732 2.085 4.436 0.056 17 0 "[    .    1    .    2]" 1 
       618 1 27 PHE HB3  1 30 LEU QD   4.550 . 4.550 3.031 2.340 3.427     .  0 0 "[    .    1    .    2]" 1 
       619 1 42 SER HB2  1 44 THR MG   4.540 . 4.540 3.783 2.171 4.564 0.024 19 0 "[    .    1    .    2]" 1 
       620 1 30 LEU HG   1 32 LEU QB   4.660 . 4.660 3.321 2.490 4.721 0.061 13 0 "[    .    1    .    2]" 1 
       621 1 17 LYS HB2  1 18 PHE H    4.370 . 4.370 3.420 2.962 4.126     .  0 0 "[    .    1    .    2]" 1 
       622 1 17 LYS HB3  1 18 PHE H    4.370 . 4.370 3.829 3.010 4.284     .  0 0 "[    .    1    .    2]" 1 
       623 1 31 LYS QB   1 32 LEU H    4.640 . 4.640 3.765 3.468 4.026     .  0 0 "[    .    1    .    2]" 1 
       624 1 12 CYS HA   1 16 MET HB3  4.940 . 4.940 5.011 4.949 5.067 0.127  1 0 "[    .    1    .    2]" 1 
       625 1 13 HIS HA   1 14 ARG QG   4.330 . 4.330 3.923 3.517 4.338 0.008  7 0 "[    .    1    .    2]" 1 
       626 1 26 PRO HA   1 27 PHE HB2  4.580 . 4.580 4.554 4.394 4.604 0.024 19 0 "[    .    1    .    2]" 1 
       627 1 50 CYS HA   1 51 SER QB   4.740 . 4.740 4.251 3.989 4.425     .  0 0 "[    .    1    .    2]" 1 
       628 1 18 PHE HA   1 51 SER QB   4.940 . 4.940 3.253 2.517 3.869     .  0 0 "[    .    1    .    2]" 1 
       629 1 51 SER QB   1 52 THR HA   5.420 . 5.420 4.478 4.223 4.813     .  0 0 "[    .    1    .    2]" 1 
       630 1 22 ASN HD21 1 34 LEU QB   5.310 . 5.310 3.699 2.012 4.752     .  0 0 "[    .    1    .    2]" 1 
       631 1 22 ASN HD21 1 34 LEU QD   4.720 . 4.720 3.460 1.801 4.724 0.004  3 0 "[    .    1    .    2]" 1 
       632 1 19 CYS HB2  1 20 TYR H    5.500 . 5.500 3.960 3.747 4.176     .  0 0 "[    .    1    .    2]" 1 
       633 1 18 PHE HB3  1 50 CYS H    4.150 . 4.150 3.368 2.958 3.852     .  0 0 "[    .    1    .    2]" 1 
       634 1 20 TYR HB2  1 48 LYS H    5.480 . 5.480 4.255 3.775 4.606     .  0 0 "[    .    1    .    2]" 1 
       635 1 20 TYR HB2  1 49 CYS HA   5.500 . 5.500 3.778 3.461 4.162     .  0 0 "[    .    1    .    2]" 1 
       636 1 21 HIS HA   1 35 GLN HA   3.580 . 3.580 2.359 2.156 2.731     .  0 0 "[    .    1    .    2]" 1 
       637 1 22 ASN HB3  1 23 THR H    4.800 . 4.800 4.231 3.978 4.490     .  0 0 "[    .    1    .    2]" 1 
       638 1 22 ASN HB2  1 23 THR H    4.400 . 4.400 4.313 4.062 4.445 0.045 12 0 "[    .    1    .    2]" 1 
       639 1  5 GLN HE21 1 10 VAL MG2  4.920 . 4.920 1.908 1.712 2.385     .  0 0 "[    .    1    .    2]" 1 
       640 1  2 LYS HA   1  2 LYS HG2  4.170 . 4.170 3.650 2.621 3.760     .  0 0 "[    .    1    .    2]" 1 
       641 1  2 LYS H    1  2 LYS HG2  4.140 . 4.140 2.175 1.949 3.234     .  0 0 "[    .    1    .    2]" 1 
       642 1  1 LEU HA   1  2 LYS HA   4.980 . 4.980 4.253 4.190 4.386     .  0 0 "[    .    1    .    2]" 1 
       643 1 19 CYS HA   1 20 TYR HA   5.500 . 5.500 4.341 4.295 4.384     .  0 0 "[    .    1    .    2]" 1 
       644 1 22 ASN HA   1 23 THR MG   4.980 . 4.980 3.655 3.371 3.988     .  0 0 "[    .    1    .    2]" 1 
       645 1 21 HIS HA   1 34 LEU QB   5.500 . 5.500 4.922 4.259 5.332     .  0 0 "[    .    1    .    2]" 1 
       646 1  2 LYS HA   1 11 THR HA   3.190 . 3.190 2.362 1.998 2.630     .  0 0 "[    .    1    .    2]" 1 
       647 1 18 PHE QE   1 39 SER HA   5.500 . 5.500 5.186 4.837 5.242     .  0 0 "[    .    1    .    2]" 1 
       648 1  4 PHE QE   1 54 ARG HA   4.020 . 4.020 3.052 2.601 3.832     .  0 0 "[    .    1    .    2]" 1 
       649 1  4 PHE QE   1 57 LYS HA   4.000 . 4.000 3.819 2.930 4.274 0.274 16 0 "[    .    1    .    2]" 1 
       650 1 28 ARG HA   1 30 LEU H    4.930 . 4.930 3.480 3.116 3.752     .  0 0 "[    .    1    .    2]" 1 
       651 1  9 VAL HB   1 10 VAL H    4.550 . 4.550 4.240 4.069 4.367     .  0 0 "[    .    1    .    2]" 1 
       652 1  1 LEU HG   1 51 SER QB   5.500 . 5.500 5.006 4.286 5.533 0.033  4 0 "[    .    1    .    2]" 1 
       653 1  1 LEU MD1  1 51 SER QB   5.500 . 5.500 3.154 2.511 3.585     .  0 0 "[    .    1    .    2]" 1 
       654 1  1 LEU HG   1 17 LYS HA   5.500 . 5.500 4.376 3.422 5.376     .  0 0 "[    .    1    .    2]" 1 
       655 1 25 MET HA   1 25 MET ME   5.020 . 5.020 4.169 2.886 4.657     .  0 0 "[    .    1    .    2]" 1 
       656 1 13 HIS HB3  1 16 MET ME   4.090 . 4.090 3.585 2.961 4.120 0.030 19 0 "[    .    1    .    2]" 1 
       657 1 13 HIS HB2  1 16 MET ME   5.250 . 5.250 4.149 3.192 4.919     .  0 0 "[    .    1    .    2]" 1 
       658 1 16 MET ME   1 37 CYS HB2  5.500 . 5.500 3.766 3.242 4.392     .  0 0 "[    .    1    .    2]" 1 
       659 1 16 MET ME   1 39 SER HB3  4.570 . 4.570 4.519 4.071 4.665 0.095  1 0 "[    .    1    .    2]" 1 
       660 1 16 MET ME   1 39 SER HB2  4.570 . 4.570 3.666 2.868 4.274     .  0 0 "[    .    1    .    2]" 1 
       661 1 16 MET HA   1 16 MET ME   3.900 . 3.900 3.844 3.550 4.001 0.101  1 0 "[    .    1    .    2]" 1 
       662 1 16 MET ME   1 39 SER HA   4.960 . 4.960 4.428 3.853 4.766     .  0 0 "[    .    1    .    2]" 1 
       663 1 16 MET ME   1 38 SER HA   3.850 . 3.850 3.087 2.643 3.741     .  0 0 "[    .    1    .    2]" 1 
       664 1 16 MET H    1 16 MET ME   4.650 . 4.650 4.213 4.047 4.460     .  0 0 "[    .    1    .    2]" 1 
       665 1 16 MET ME   1 39 SER H    4.190 . 4.190 3.368 2.773 3.785     .  0 0 "[    .    1    .    2]" 1 
       666 1 13 HIS H    1 16 MET ME   5.480 . 5.480 3.991 3.363 4.632     .  0 0 "[    .    1    .    2]" 1 
       667 1 15 ASP H    1 16 MET ME   4.900 . 4.900 4.785 4.358 4.942 0.042 19 0 "[    .    1    .    2]" 1 
       668 1 13 HIS H    1 16 MET HB3  4.850 . 4.850 4.489 4.073 4.829     .  0 0 "[    .    1    .    2]" 1 
       669 1 16 MET QG   1 18 PHE H    4.470 . 4.470 4.295 4.130 4.357     .  0 0 "[    .    1    .    2]" 1 
       670 1 16 MET HB3  1 18 PHE H    5.500 . 5.500 3.560 3.343 3.760     .  0 0 "[    .    1    .    2]" 1 
       671 1  3 CYS H    1 10 VAL MG2  3.850 . 3.850 3.321 2.988 3.528     .  0 0 "[    .    1    .    2]" 1 
       672 1 19 CYS HB2  1 50 CYS H    4.900 . 4.900 3.567 3.271 3.704     .  0 0 "[    .    1    .    2]" 1 
       673 1 20 TYR QD   1 22 ASN H    4.290 . 4.290 2.867 2.416 3.915     .  0 0 "[    .    1    .    2]" 1 
       674 1 16 MET HB3  1 16 MET ME   4.040 . 4.040 4.143 3.969 4.164 0.124 17 0 "[    .    1    .    2]" 1 
       675 1 16 MET QG   1 38 SER HA   3.870 . 3.870 2.666 2.339 3.255     .  0 0 "[    .    1    .    2]" 1 
       676 1 16 MET HB3  1 37 CYS HA   5.260 . 5.260 3.994 3.714 4.298     .  0 0 "[    .    1    .    2]" 1 
       677 1  1 LEU HA   1  1 LEU QD   3.100 . 3.100 1.974 1.909 2.391     .  0 0 "[    .    1    .    2]" 1 
       678 1  1 LEU HA   1  2 LYS QG   4.590 . 4.590 3.626 3.413 3.868     .  0 0 "[    .    1    .    2]" 1 
       679 1  1 LEU QB   1  1 LEU QD   2.530 . 2.530 1.906 1.876 1.975     .  0 0 "[    .    1    .    2]" 1 
       680 1  1 LEU QD   1  2 LYS H    3.530 . 3.530 2.906 1.938 3.251     .  0 0 "[    .    1    .    2]" 1 
       681 1  1 LEU QD   1  2 LYS HA   4.690 . 4.690 4.657 3.757 4.803 0.113 13 0 "[    .    1    .    2]" 1 
       682 1  1 LEU QD   1 12 CYS H    5.440 . 5.440 5.082 4.479 5.445 0.005 13 0 "[    .    1    .    2]" 1 
       683 1  1 LEU QD   1 12 CYS HB2  4.420 . 4.420 4.028 3.435 4.455 0.035  2 0 "[    .    1    .    2]" 1 
       684 1  1 LEU QD   1 17 LYS H    5.170 . 5.170 4.488 4.061 4.925     .  0 0 "[    .    1    .    2]" 1 
       685 1  1 LEU QD   1 17 LYS HA   3.460 . 3.460 3.137 2.767 3.479 0.019 15 0 "[    .    1    .    2]" 1 
       686 1  1 LEU QD   1 17 LYS QG   5.440 . 5.440 4.568 3.914 5.040     .  0 0 "[    .    1    .    2]" 1 
       687 1  1 LEU QD   1 18 PHE H    3.950 . 3.950 3.566 3.268 3.973 0.023 15 0 "[    .    1    .    2]" 1 
       688 1  1 LEU QD   1 18 PHE HA   3.840 . 3.840 2.939 2.504 3.430     .  0 0 "[    .    1    .    2]" 1 
       689 1  1 LEU QD   1 18 PHE QD   4.890 . 4.890 4.661 4.281 4.906 0.016 19 0 "[    .    1    .    2]" 1 
       690 1  1 LEU QD   1 19 CYS H    3.860 . 3.860 3.127 2.574 3.406     .  0 0 "[    .    1    .    2]" 1 
       691 1  1 LEU QD   1 19 CYS HA   4.660 . 4.660 4.093 3.593 4.449     .  0 0 "[    .    1    .    2]" 1 
       692 1  1 LEU QD   1 37 CYS HA   5.220 . 5.220 4.977 4.509 5.392 0.172 18 0 "[    .    1    .    2]" 1 
       693 1  1 LEU QD   1 38 SER H    5.440 . 5.440 4.948 4.531 5.408     .  0 0 "[    .    1    .    2]" 1 
       694 1  1 LEU QD   1 51 SER HA   3.920 . 3.920 2.356 2.084 2.738     .  0 0 "[    .    1    .    2]" 1 
       695 1  1 LEU QD   1 51 SER QB   4.680 . 4.680 3.029 2.474 3.422     .  0 0 "[    .    1    .    2]" 1 
       696 1  1 LEU QD   1 52 THR H    3.760 . 3.760 3.151 2.749 3.481     .  0 0 "[    .    1    .    2]" 1 
       697 1  1 LEU QD   1 52 THR HA   3.790 . 3.790 2.685 2.402 3.172     .  0 0 "[    .    1    .    2]" 1 
       698 1  1 LEU QD   1 52 THR HB   5.440 . 5.440 4.438 4.244 4.738     .  0 0 "[    .    1    .    2]" 1 
       699 1  1 LEU QD   1 53 ASP H    3.520 . 3.520 2.957 2.640 3.526 0.006 12 0 "[    .    1    .    2]" 1 
       700 1  1 LEU QD   1 53 ASP HA   3.260 . 3.260 2.464 2.051 3.191     .  0 0 "[    .    1    .    2]" 1 
       701 1  1 LEU QD   1 54 ARG H    4.320 . 4.320 3.840 3.003 4.068     .  0 0 "[    .    1    .    2]" 1 
       702 1  1 LEU QD   1 54 ARG HA   5.440 . 5.440 5.449 4.585 5.538 0.098 18 0 "[    .    1    .    2]" 1 
       703 1  1 LEU QD   1 55 CYS H    4.500 . 4.500 4.299 3.755 4.469     .  0 0 "[    .    1    .    2]" 1 
       704 1  2 LYS H    1  2 LYS QB   3.540 . 3.540 2.966 2.679 3.055     .  0 0 "[    .    1    .    2]" 1 
       705 1  2 LYS H    1  2 LYS QG   3.360 . 3.360 2.086 1.924 2.375     .  0 0 "[    .    1    .    2]" 1 
       706 1  2 LYS HA   1  2 LYS QG   3.510 . 3.510 3.313 2.541 3.381     .  0 0 "[    .    1    .    2]" 1 
       707 1  2 LYS HA   1  9 VAL QG   4.570 . 4.570 3.561 3.313 3.838     .  0 0 "[    .    1    .    2]" 1 
       708 1  2 LYS QB   1  3 CYS H    4.030 . 4.030 3.367 3.196 3.586     .  0 0 "[    .    1    .    2]" 1 
       709 1  2 LYS QB   1  3 CYS HA   5.030 . 5.030 4.441 4.190 4.590     .  0 0 "[    .    1    .    2]" 1 
       710 1  2 LYS QB   1  9 VAL QG   2.870 . 2.870 1.945 1.881 2.067     .  0 0 "[    .    1    .    2]" 1 
       711 1  2 LYS QB   1 10 VAL H    4.560 . 4.560 4.014 3.637 4.437     .  0 0 "[    .    1    .    2]" 1 
       712 1  2 LYS QB   1 11 THR HA   3.990 . 3.990 2.812 2.442 3.789     .  0 0 "[    .    1    .    2]" 1 
       713 1  2 LYS QB   1 12 CYS H    5.210 . 5.210 4.103 3.702 5.034     .  0 0 "[    .    1    .    2]" 1 
       714 1  2 LYS QB   1 53 ASP HA   5.340 . 5.340 4.942 3.169 5.282     .  0 0 "[    .    1    .    2]" 1 
       715 1  2 LYS QB   1 53 ASP QB   4.450 . 4.450 4.099 3.142 4.531 0.081 12 0 "[    .    1    .    2]" 1 
       716 1  2 LYS QB   1 54 ARG H    4.900 . 4.900 4.710 3.505 4.928 0.028  9 0 "[    .    1    .    2]" 1 
       717 1  2 LYS QG   1  9 VAL QG   4.020 . 4.020 2.778 2.361 3.792     .  0 0 "[    .    1    .    2]" 1 
       718 1  2 LYS QG   1 11 THR HA   4.750 . 4.750 4.598 3.163 4.793 0.043  3 0 "[    .    1    .    2]" 1 
       719 1  2 LYS QG   1 53 ASP HA   4.460 . 4.460 3.535 2.741 3.896     .  0 0 "[    .    1    .    2]" 1 
       720 1  2 LYS QG   1 53 ASP QB   3.150 . 3.150 2.294 1.910 3.187 0.037 17 0 "[    .    1    .    2]" 1 
       721 1  3 CYS H    1  9 VAL QG   3.980 . 3.980 3.413 2.976 3.801     .  0 0 "[    .    1    .    2]" 1 
       722 1  4 PHE H    1  9 VAL QG   5.440 . 5.440 4.116 3.699 4.395     .  0 0 "[    .    1    .    2]" 1 
       723 1  4 PHE HA   1  9 VAL QG   4.420 . 4.420 3.635 3.361 3.846     .  0 0 "[    .    1    .    2]" 1 
       724 1  4 PHE QB   1  5 GLN H    3.870 . 3.870 3.778 3.688 3.849     .  0 0 "[    .    1    .    2]" 1 
       725 1  4 PHE QB   1  7 GLY QA   4.960 . 4.960 2.577 2.145 3.056     .  0 0 "[    .    1    .    2]" 1 
       726 1  4 PHE QB   1  8 LYS H    5.340 . 5.340 4.030 3.554 4.493     .  0 0 "[    .    1    .    2]" 1 
       727 1  4 PHE QB   1  9 VAL H    5.340 . 5.340 5.134 4.548 5.291     .  0 0 "[    .    1    .    2]" 1 
       728 1  4 PHE QB   1  9 VAL HA   4.700 . 4.700 4.349 3.912 4.572     .  0 0 "[    .    1    .    2]" 1 
       729 1  4 PHE QB   1 35 GLN QE   3.440 . 3.440 2.509 1.939 3.358     .  0 0 "[    .    1    .    2]" 1 
       730 1  4 PHE QB   1 56 ASN HD22 3.920 . 3.920 3.194 2.802 3.556     .  0 0 "[    .    1    .    2]" 1 
       731 1  4 PHE QD   1  7 GLY QA   4.180 . 4.180 3.679 3.160 3.907     .  0 0 "[    .    1    .    2]" 1 
       732 1  4 PHE QD   1  9 VAL QG   3.510 . 3.510 3.048 2.758 3.472     .  0 0 "[    .    1    .    2]" 1 
       733 1  4 PHE QD   1 57 LYS QG   4.710 . 4.710 4.260 3.637 4.590     .  0 0 "[    .    1    .    2]" 1 
       734 1  4 PHE QE   1  9 VAL QG   3.080 . 3.080 2.430 2.260 2.741     .  0 0 "[    .    1    .    2]" 1 
       735 1  4 PHE QE   1 57 LYS QG   4.160 . 4.160 3.432 2.049 4.029     .  0 0 "[    .    1    .    2]" 1 
       736 1  5 GLN H    1  5 GLN QB   3.080 . 3.080 2.332 2.242 2.413     .  0 0 "[    .    1    .    2]" 1 
       737 1  5 GLN H    1  9 VAL QG   5.440 . 5.440 4.772 4.481 5.036     .  0 0 "[    .    1    .    2]" 1 
       738 1  5 GLN QB   1  5 GLN QG   2.380 . 2.380 2.081 2.009 2.095     .  0 0 "[    .    1    .    2]" 1 
       739 1  5 GLN QB   1  5 GLN HE21 3.520 . 3.520 1.843 1.745 1.931     .  0 0 "[    .    1    .    2]" 1 
       740 1  5 GLN QB   1  5 GLN HE22 3.940 . 3.940 3.239 3.140 3.445     .  0 0 "[    .    1    .    2]" 1 
       741 1  5 GLN QB   1  6 HIS H    3.280 . 3.280 2.601 2.516 2.737     .  0 0 "[    .    1    .    2]" 1 
       742 1  5 GLN QB   1 10 VAL MG1  3.810 . 3.810 3.090 2.356 3.817 0.007  7 0 "[    .    1    .    2]" 1 
       743 1  5 GLN QB   1 10 VAL MG2  3.220 . 3.220 1.917 1.835 2.011     .  0 0 "[    .    1    .    2]" 1 
       744 1  5 GLN QB   1 36 GLY QA   3.850 . 3.850 2.854 2.422 3.295     .  0 0 "[    .    1    .    2]" 1 
       745 1  6 HIS H    1  6 HIS QB   3.640 . 3.640 2.490 2.282 2.954     .  0 0 "[    .    1    .    2]" 1 
       746 1  6 HIS QB   1  8 LYS H    5.340 . 5.340 2.832 2.216 3.967     .  0 0 "[    .    1    .    2]" 1 
       747 1  8 LYS H    1  8 LYS QB   3.080 . 3.080 2.486 2.372 2.707     .  0 0 "[    .    1    .    2]" 1 
       748 1  8 LYS HA   1  9 VAL QG   4.110 . 4.110 3.489 3.328 3.797     .  0 0 "[    .    1    .    2]" 1 
       749 1  8 LYS QB   1  9 VAL H    3.190 . 3.190 2.557 2.357 2.904     .  0 0 "[    .    1    .    2]" 1 
       750 1  9 VAL H    1  9 VAL QG   3.120 . 3.120 2.039 1.952 2.173     .  0 0 "[    .    1    .    2]" 1 
       751 1  9 VAL QG   1 10 VAL H    3.320 . 3.320 2.896 2.558 3.101     .  0 0 "[    .    1    .    2]" 1 
       752 1  9 VAL QG   1 10 VAL HA   4.050 . 4.050 3.585 3.392 3.792     .  0 0 "[    .    1    .    2]" 1 
       753 1  9 VAL QG   1 54 ARG HA   4.620 . 4.620 3.610 3.039 4.001     .  0 0 "[    .    1    .    2]" 1 
       754 1  9 VAL QG   1 54 ARG QB   4.420 . 4.420 3.499 3.164 3.903     .  0 0 "[    .    1    .    2]" 1 
       755 1  9 VAL QG   1 54 ARG HG2  3.530 . 3.530 2.130 1.905 2.438     .  0 0 "[    .    1    .    2]" 1 
       756 1  9 VAL QG   1 54 ARG HG3  3.980 . 3.980 2.781 2.418 3.097     .  0 0 "[    .    1    .    2]" 1 
       757 1  9 VAL QG   1 54 ARG QD   3.470 . 3.470 2.343 1.898 3.216     .  0 0 "[    .    1    .    2]" 1 
       758 1  9 VAL QG   1 54 ARG HE   4.440 . 4.440 3.238 1.872 4.280     .  0 0 "[    .    1    .    2]" 1 
       759 1 15 ASP QB   1 16 MET H    3.950 . 3.950 2.860 2.637 3.266     .  0 0 "[    .    1    .    2]" 1 
       760 1 15 ASP QB   1 16 MET ME   3.480 . 3.480 3.178 2.745 3.472     .  0 0 "[    .    1    .    2]" 1 
       761 1 15 ASP QB   1 17 LYS H    5.340 . 5.340 5.025 4.803 5.402 0.062  6 0 "[    .    1    .    2]" 1 
       762 1 15 ASP QB   1 39 SER H    5.340 . 5.340 4.910 4.398 5.366 0.026 12 0 "[    .    1    .    2]" 1 
       763 1 15 ASP QB   1 39 SER QB   4.240 . 4.240 2.827 2.228 3.397     .  0 0 "[    .    1    .    2]" 1 
       764 1 16 MET HA   1 39 SER QB   5.000 . 5.000 3.507 3.033 4.016     .  0 0 "[    .    1    .    2]" 1 
       765 1 16 MET QG   1 39 SER QB   4.600 . 4.600 3.944 3.084 4.527     .  0 0 "[    .    1    .    2]" 1 
       766 1 16 MET ME   1 38 SER QB   5.340 . 5.340 4.763 4.368 5.298     .  0 0 "[    .    1    .    2]" 1 
       767 1 16 MET ME   1 39 SER QB   3.820 . 3.820 3.492 2.814 3.883 0.063  5 0 "[    .    1    .    2]" 1 
       768 1 17 LYS H    1 17 LYS QB   3.180 . 3.180 2.376 2.203 2.485     .  0 0 "[    .    1    .    2]" 1 
       769 1 17 LYS H    1 39 SER QB   4.600 . 4.600 4.238 3.912 4.597     .  0 0 "[    .    1    .    2]" 1 
       770 1 17 LYS QB   1 18 PHE H    3.750 . 3.750 3.062 2.890 3.318     .  0 0 "[    .    1    .    2]" 1 
       771 1 17 LYS QB   1 18 PHE QD   3.480 . 3.480 2.578 2.409 2.776     .  0 0 "[    .    1    .    2]" 1 
       772 1 17 LYS QB   1 18 PHE QE   3.480 . 3.480 2.860 2.742 2.977     .  0 0 "[    .    1    .    2]" 1 
       773 1 17 LYS QB   1 39 SER HA   3.960 . 3.960 3.620 2.952 3.985 0.025 20 0 "[    .    1    .    2]" 1 
       774 1 18 PHE QD   1 38 SER QB   5.340 . 5.340 4.124 3.108 4.603     .  0 0 "[    .    1    .    2]" 1 
       775 1 18 PHE QD   1 39 SER QB   5.340 . 5.340 5.190 4.918 5.363 0.023  6 0 "[    .    1    .    2]" 1 
       776 1 18 PHE QD   1 41 CYS QB   3.630 . 3.630 3.222 2.624 3.643 0.013  8 0 "[    .    1    .    2]" 1 
       777 1 19 CYS HA   1 56 ASN QB   5.340 . 5.340 4.469 3.807 5.159     .  0 0 "[    .    1    .    2]" 1 
       778 1 19 CYS HB3  1 56 ASN QB   3.940 . 3.940 2.748 2.067 3.344     .  0 0 "[    .    1    .    2]" 1 
       779 1 20 TYR HB2  1 47 ASN QD   4.920 . 4.920 2.557 1.892 3.394     .  0 0 "[    .    1    .    2]" 1 
       780 1 20 TYR HB3  1 47 ASN QD   4.340 . 4.340 2.969 2.494 3.925     .  0 0 "[    .    1    .    2]" 1 
       781 1 20 TYR QD   1 38 SER QB   3.160 . 3.160 2.082 1.864 2.506     .  0 0 "[    .    1    .    2]" 1 
       782 1 20 TYR QE   1 38 SER QB   4.220 . 4.220 2.464 1.995 2.868     .  0 0 "[    .    1    .    2]" 1 
       783 1 21 HIS HA   1 35 GLN QG   5.340 . 5.340 2.510 1.980 4.161     .  0 0 "[    .    1    .    2]" 1 
       784 1 21 HIS HB3  1 48 LYS QB   3.670 . 3.670 2.233 1.954 2.666     .  0 0 "[    .    1    .    2]" 1 
       785 1 21 HIS HB3  1 48 LYS QG   4.310 . 4.310 3.786 3.352 4.107     .  0 0 "[    .    1    .    2]" 1 
       786 1 21 HIS HD2  1 35 GLN QB   3.670 . 3.670 3.893 1.852 4.266 0.596 10 6 "[  *-*    +* * .    2]" 1 
       787 1 21 HIS HD2  1 35 GLN QG   4.060 . 4.060 2.208 1.895 3.512     .  0 0 "[    .    1    .    2]" 1 
       788 1 21 HIS HD2  1 35 GLN QE   5.240 . 5.240 4.336 2.578 4.969     .  0 0 "[    .    1    .    2]" 1 
       789 1 22 ASN H    1 35 GLN QB   5.340 . 5.340 4.520 2.959 5.040     .  0 0 "[    .    1    .    2]" 1 
       790 1 22 ASN HA   1 47 ASN QB   4.030 . 4.030 3.354 2.683 3.780     .  0 0 "[    .    1    .    2]" 1 
       791 1 23 THR HA   1 24 GLY QA   5.340 . 5.340 4.076 3.794 4.334     .  0 0 "[    .    1    .    2]" 1 
       792 1 23 THR MG   1 46 ASN QB   4.960 . 4.960 4.999 4.119 5.389 0.429  3 0 "[    .    1    .    2]" 1 
       793 1 23 THR MG   1 48 LYS QB   4.810 . 4.810 4.390 2.712 4.905 0.095 18 0 "[    .    1    .    2]" 1 
       794 1 23 THR MG   1 48 LYS QG   5.340 . 5.340 3.819 2.509 5.330     .  0 0 "[    .    1    .    2]" 1 
       795 1 24 GLY QA   1 25 MET H    2.980 . 2.980 2.173 2.032 2.395     .  0 0 "[    .    1    .    2]" 1 
       796 1 25 MET H    1 25 MET QB   3.140 . 3.140 2.469 2.361 2.708     .  0 0 "[    .    1    .    2]" 1 
       797 1 25 MET H    1 25 MET QG   3.530 . 3.530 2.714 1.955 3.434     .  0 0 "[    .    1    .    2]" 1 
       798 1 25 MET HA   1 25 MET QG   3.560 . 3.560 2.580 2.394 3.363     .  0 0 "[    .    1    .    2]" 1 
       799 1 25 MET HA   1 26 PRO QB   5.230 . 5.230 4.632 4.405 4.810     .  0 0 "[    .    1    .    2]" 1 
       800 1 25 MET HA   1 26 PRO QD   2.900 . 2.900 2.091 1.970 2.239     .  0 0 "[    .    1    .    2]" 1 
       801 1 25 MET ME   1 26 PRO QD   4.570 . 4.570 4.399 2.217 5.338 0.768  8 5 "[ * *-  + 1    .  * 2]" 1 
       802 1 26 PRO QB   1 27 PHE H    3.780 . 3.780 3.480 2.863 3.638     .  0 0 "[    .    1    .    2]" 1 
       803 1 26 PRO QD   1 27 PHE H    4.960 . 4.960 4.800 4.713 4.896     .  0 0 "[    .    1    .    2]" 1 
       804 1 26 PRO QD   1 27 PHE QD   5.320 . 5.320 5.145 4.405 5.349 0.029 12 0 "[    .    1    .    2]" 1 
       805 1 27 PHE QD   1 28 ARG QG   5.340 . 5.340 4.961 4.406 5.405 0.065 17 0 "[    .    1    .    2]" 1 
       806 1 27 PHE QD   1 30 LEU QB   4.210 . 4.210 3.505 2.850 3.811     .  0 0 "[    .    1    .    2]" 1 
       807 1 28 ARG H    1 28 ARG QB   3.180 . 3.180 2.534 2.319 2.909     .  0 0 "[    .    1    .    2]" 1 
       808 1 28 ARG H    1 28 ARG QG   3.910 . 3.910 2.243 1.967 3.001     .  0 0 "[    .    1    .    2]" 1 
       809 1 28 ARG HA   1 28 ARG QG   3.540 . 3.540 2.830 2.382 3.386     .  0 0 "[    .    1    .    2]" 1 
       810 1 30 LEU H    1 30 LEU QB   3.000 . 3.000 2.564 2.341 2.816     .  0 0 "[    .    1    .    2]" 1 
       811 1 30 LEU QB   1 31 LYS H    4.010 . 4.010 3.873 3.554 4.010     .  0 0 "[    .    1    .    2]" 1 
       812 1 30 LEU QB   1 32 LEU QB   5.340 . 5.340 4.700 4.128 5.117     .  0 0 "[    .    1    .    2]" 1 
       813 1 31 LYS H    1 31 LYS QG   4.230 . 4.230 3.212 1.993 4.159     .  0 0 "[    .    1    .    2]" 1 
       814 1 32 LEU H    1 32 LEU QD   5.050 . 5.050 3.451 1.653 3.879     .  0 0 "[    .    1    .    2]" 1 
       815 1 32 LEU HA   1 32 LEU QD   3.570 . 3.570 2.438 1.987 3.462     .  0 0 "[    .    1    .    2]" 1 
       816 1 32 LEU QD   1 33 ILE H    4.270 . 4.270 3.128 2.662 4.354 0.084 19 0 "[    .    1    .    2]" 1 
       817 1 33 ILE MD   1 35 GLN QB   4.600 . 4.600 3.912 2.691 4.613 0.013  5 0 "[    .    1    .    2]" 1 
       818 1 33 ILE MD   1 35 GLN QG   4.180 . 4.180 2.671 2.202 3.431     .  0 0 "[    .    1    .    2]" 1 
       819 1 33 ILE MD   1 35 GLN QE   5.150 . 5.150 3.664 2.718 4.635     .  0 0 "[    .    1    .    2]" 1 
       820 1 35 GLN H    1 35 GLN QB   3.260 . 3.260 2.530 2.310 3.170     .  0 0 "[    .    1    .    2]" 1 
       821 1 35 GLN H    1 35 GLN QG   3.250 . 3.250 2.623 2.050 3.093     .  0 0 "[    .    1    .    2]" 1 
       822 1 35 GLN HA   1 35 GLN QG   3.520 . 3.520 2.535 2.362 3.259     .  0 0 "[    .    1    .    2]" 1 
       823 1 35 GLN QB   1 35 GLN QE   3.350 . 3.350 2.018 1.723 3.399 0.049 12 0 "[    .    1    .    2]" 1 
       824 1 35 GLN QB   1 56 ASN HD22 4.380 . 4.380 2.709 2.451 3.248     .  0 0 "[    .    1    .    2]" 1 
       825 1 35 GLN QE   1 35 GLN QG   3.100 . 3.100 2.590 2.115 2.731     .  0 0 "[    .    1    .    2]" 1 
       826 1 35 GLN QG   1 56 ASN HD21 4.340 . 4.340 3.589 2.994 4.045     .  0 0 "[    .    1    .    2]" 1 
       827 1 35 GLN QE   1 56 ASN HD21 5.340 . 5.340 3.952 3.313 4.860     .  0 0 "[    .    1    .    2]" 1 
       828 1 35 GLN QE   1 56 ASN HD22 5.340 . 5.340 3.948 2.944 4.777     .  0 0 "[    .    1    .    2]" 1 
       829 1 36 GLY H    1 56 ASN QB   4.830 . 4.830 4.347 3.968 4.799     .  0 0 "[    .    1    .    2]" 1 
       830 1 38 SER QB   1 39 SER H    3.580 . 3.580 3.404 3.238 3.553     .  0 0 "[    .    1    .    2]" 1 
       831 1 39 SER H    1 39 SER QB   3.450 . 3.450 2.311 2.210 2.464     .  0 0 "[    .    1    .    2]" 1 
       832 1 39 SER QB   1 40 SER H    3.820 . 3.820 2.771 2.321 3.221     .  0 0 "[    .    1    .    2]" 1 
       833 1 39 SER QB   1 40 SER HA   5.090 . 5.090 4.446 4.159 4.702     .  0 0 "[    .    1    .    2]" 1 
       834 1 41 CYS H    1 41 CYS QB   3.400 . 3.400 2.453 2.237 2.691     .  0 0 "[    .    1    .    2]" 1 
       835 1 41 CYS HA   1 47 ASN QD   5.230 . 5.230 3.913 3.440 4.345     .  0 0 "[    .    1    .    2]" 1 
       836 1 41 CYS QB   1 42 SER H    3.800 . 3.800 3.625 3.272 3.938 0.138 12 0 "[    .    1    .    2]" 1 
       837 1 41 CYS QB   1 49 CYS QB   3.670 . 3.670 2.667 2.208 3.130     .  0 0 "[    .    1    .    2]" 1 
       838 1 42 SER H    1 47 ASN QD   4.160 . 4.160 2.891 2.400 3.564     .  0 0 "[    .    1    .    2]" 1 
       839 1 42 SER QB   1 43 GLU H    3.700 . 3.700 3.474 2.329 3.821 0.121 19 0 "[    .    1    .    2]" 1 
       840 1 42 SER QB   1 44 THR MG   3.840 . 3.840 3.106 2.147 3.723     .  0 0 "[    .    1    .    2]" 1 
       841 1 42 SER QB   1 47 ASN QD   5.180 . 5.180 2.916 1.791 3.940     .  0 0 "[    .    1    .    2]" 1 
       842 1 44 THR H    1 47 ASN QD   5.190 . 5.190 3.867 3.369 5.192 0.002 10 0 "[    .    1    .    2]" 1 
       843 1 44 THR MG   1 47 ASN QD   4.570 . 4.570 4.151 2.772 4.612 0.042 18 0 "[    .    1    .    2]" 1 
       844 1 46 ASN H    1 46 ASN QD   5.340 . 5.340 4.446 4.226 4.591     .  0 0 "[    .    1    .    2]" 1 
       845 1 46 ASN QB   1 47 ASN H    4.470 . 4.470 2.695 2.240 3.444     .  0 0 "[    .    1    .    2]" 1 
       846 1 47 ASN H    1 47 ASN QB   3.220 . 3.220 2.345 2.216 2.436     .  0 0 "[    .    1    .    2]" 1 
       847 1 47 ASN QB   1 47 ASN QD   2.830 . 2.830 2.167 2.125 2.244     .  0 0 "[    .    1    .    2]" 1 
       848 1 47 ASN QB   1 48 LYS H    4.050 . 4.050 3.835 3.688 3.887     .  0 0 "[    .    1    .    2]" 1 
       849 1 48 LYS H    1 48 LYS QB   3.160 . 3.160 2.398 2.188 2.522     .  0 0 "[    .    1    .    2]" 1 
       850 1 48 LYS H    1 48 LYS QG   3.730 . 3.730 2.672 2.175 3.967 0.237  7 0 "[    .    1    .    2]" 1 
       851 1 48 LYS QG   1 49 CYS H    4.250 . 4.250 4.130 3.096 4.517 0.267 19 0 "[    .    1    .    2]" 1 
       852 1 50 CYS QB   1 51 SER H    3.280 . 3.280 2.698 2.593 2.875     .  0 0 "[    .    1    .    2]" 1 
       853 1 50 CYS QB   1 52 THR H    3.950 . 3.950 3.093 2.712 3.630     .  0 0 "[    .    1    .    2]" 1 
       854 1 50 CYS QB   1 55 CYS QB   4.840 . 4.840 2.494 2.195 3.184     .  0 0 "[    .    1    .    2]" 1 
       855 1 52 THR H    1 55 CYS QB   3.600 . 3.600 2.996 2.708 3.479     .  0 0 "[    .    1    .    2]" 1 
       856 1 53 ASP H    1 53 ASP QB   3.210 . 3.210 2.445 2.101 2.601     .  0 0 "[    .    1    .    2]" 1 
       857 1 53 ASP QB   1 54 ARG H    3.770 . 3.770 3.151 2.855 3.730     .  0 0 "[    .    1    .    2]" 1 
       858 1 55 CYS H    1 55 CYS QB   3.050 . 3.050 2.530 2.481 2.680     .  0 0 "[    .    1    .    2]" 1 
       859 1 56 ASN H    1 56 ASN QB   3.370 . 3.370 2.702 2.602 2.781     .  0 0 "[    .    1    .    2]" 1 
       860 1 56 ASN H    1 57 LYS QG   5.180 . 5.180 4.281 4.031 5.003     .  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              32
    _Distance_constraint_stats_list.Viol_count                    91
    _Distance_constraint_stats_list.Viol_total                    105.340
    _Distance_constraint_stats_list.Viol_max                      0.401
    _Distance_constraint_stats_list.Viol_rms                      0.0307
    _Distance_constraint_stats_list.Viol_average_all_restraints   0.0082
    _Distance_constraint_stats_list.Viol_average_violations_only  0.0579
    _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 LEU 0.000 0.000  . 0 "[    .    1    .    2]" 
       1  2 LYS 0.000 0.000  . 0 "[    .    1    .    2]" 
       1  3 CYS 0.979 0.112 19 0 "[    .    1    .    2]" 
       1  4 PHE 1.598 0.096 12 0 "[    .    1    .    2]" 
       1  5 GLN 0.886 0.112 19 0 "[    .    1    .    2]" 
       1 10 VAL 0.093 0.029  9 0 "[    .    1    .    2]" 
       1 12 CYS 0.000 0.000  . 0 "[    .    1    .    2]" 
       1 13 HIS 0.000 0.000  . 0 "[    .    1    .    2]" 
       1 16 MET 0.000 0.000  . 0 "[    .    1    .    2]" 
       1 18 PHE 0.000 0.000  . 0 "[    .    1    .    2]" 
       1 19 CYS 0.000 0.000  . 0 "[    .    1    .    2]" 
       1 20 TYR 1.333 0.401 15 0 "[    .    1    .    2]" 
       1 21 HIS 0.000 0.000  . 0 "[    .    1    .    2]" 
       1 36 GLY 1.333 0.401 15 0 "[    .    1    .    2]" 
       1 38 SER 0.000 0.000  . 0 "[    .    1    .    2]" 
       1 48 LYS 0.000 0.000  . 0 "[    .    1    .    2]" 
       1 50 CYS 0.000 0.000  . 0 "[    .    1    .    2]" 
       1 52 THR 1.182 0.099  1 0 "[    .    1    .    2]" 
       1 54 ARG 0.000 0.000  . 0 "[    .    1    .    2]" 
       1 55 CYS 1.357 0.099  1 0 "[    .    1    .    2]" 
       1 56 ASN 1.598 0.096 12 0 "[    .    1    .    2]" 
       1 57 LYS 0.174 0.055 11 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  3 CYS O 1 10 VAL H   2.200 . 2.200 1.903 1.794 2.006     .  0 0 "[    .    1    .    2]" 2 
        2 1  3 CYS O 1 10 VAL N   3.200 . 3.200 2.880 2.760 2.988     .  0 0 "[    .    1    .    2]" 2 
        3 1  3 CYS H 1 10 VAL O   2.200 . 2.200 2.107 1.921 2.229 0.029  9 0 "[    .    1    .    2]" 2 
        4 1  3 CYS N 1 10 VAL O   3.200 . 3.200 2.948 2.786 3.063     .  0 0 "[    .    1    .    2]" 2 
        5 1 19 CYS H 1 50 CYS O   2.200 . 2.200 1.748 1.674 1.884     .  0 0 "[    .    1    .    2]" 2 
        6 1 19 CYS N 1 50 CYS O   3.200 . 3.200 2.713 2.646 2.787     .  0 0 "[    .    1    .    2]" 2 
        7 1 20 TYR H 1 36 GLY O   2.200 . 2.200 1.787 1.723 1.867     .  0 0 "[    .    1    .    2]" 2 
        8 1 20 TYR N 1 36 GLY O   3.200 . 3.200 2.748 2.700 2.830     .  0 0 "[    .    1    .    2]" 2 
        9 1 18 PHE O 1 38 SER H   2.200 . 2.200 1.724 1.690 1.792     .  0 0 "[    .    1    .    2]" 2 
       10 1 18 PHE O 1 38 SER N   3.200 . 3.200 2.704 2.673 2.758     .  0 0 "[    .    1    .    2]" 2 
       11 1  2 LYS O 1 54 ARG H   2.200 . 2.200 1.939 1.719 2.115     .  0 0 "[    .    1    .    2]" 2 
       12 1  2 LYS O 1 54 ARG N   3.200 . 3.200 2.761 2.639 2.823     .  0 0 "[    .    1    .    2]" 2 
       13 1 13 HIS O 1 16 MET H   2.200 . 2.200 2.013 1.891 2.171     .  0 0 "[    .    1    .    2]" 2 
       14 1 13 HIS O 1 16 MET N   3.200 . 3.200 2.888 2.787 3.022     .  0 0 "[    .    1    .    2]" 2 
       15 1 18 PHE H 1 38 SER O   2.200 . 2.200 2.048 1.860 2.198     .  0 0 "[    .    1    .    2]" 2 
       16 1 18 PHE N 1 38 SER O   3.200 . 3.200 2.987 2.831 3.113     .  0 0 "[    .    1    .    2]" 2 
       17 1  1 LEU O 1 12 CYS H   2.200 . 2.200 1.838 1.690 2.105     .  0 0 "[    .    1    .    2]" 2 
       18 1  1 LEU O 1 12 CYS N   3.200 . 3.200 2.765 2.664 2.939     .  0 0 "[    .    1    .    2]" 2 
       19 1 19 CYS O 1 50 CYS H   2.200 . 2.200 1.902 1.788 2.123     .  0 0 "[    .    1    .    2]" 2 
       20 1 19 CYS O 1 50 CYS N   3.200 . 3.200 2.863 2.756 3.056     .  0 0 "[    .    1    .    2]" 2 
       21 1 21 HIS O 1 48 LYS H   2.200 . 2.200 1.855 1.739 2.014     .  0 0 "[    .    1    .    2]" 2 
       22 1 21 HIS O 1 48 LYS N   3.200 . 3.200 2.814 2.719 2.948     .  0 0 "[    .    1    .    2]" 2 
       23 1 52 THR O 1 55 CYS H   2.200 . 2.200 2.258 2.200 2.299 0.099  1 0 "[    .    1    .    2]" 2 
       24 1 52 THR O 1 55 CYS N   3.200 . 3.200 3.149 3.084 3.219 0.019 20 0 "[    .    1    .    2]" 2 
       25 1  4 PHE H 1 56 ASN OD1 1.700 . 1.700 1.774 1.731 1.796 0.096 12 0 "[    .    1    .    2]" 2 
       26 1  4 PHE N 1 56 ASN OD1 2.700 . 2.700 2.702 2.662 2.717 0.017 16 0 "[    .    1    .    2]" 2 
       27 1 55 CYS O 1 57 LYS H   2.200 . 2.200 2.123 1.896 2.255 0.055 11 0 "[    .    1    .    2]" 2 
       28 1 55 CYS O 1 57 LYS N   3.200 . 3.200 2.954 2.802 3.059     .  0 0 "[    .    1    .    2]" 2 
       29 1  3 CYS O 1  5 GLN H   2.200 . 2.200 2.201 1.966 2.312 0.112 19 0 "[    .    1    .    2]" 2 
       30 1  3 CYS O 1  5 GLN N   3.200 . 3.200 2.941 2.807 3.012     .  0 0 "[    .    1    .    2]" 2 
       31 1 20 TYR O 1 36 GLY H   2.200 . 2.200 2.166 1.896 2.601 0.401 15 0 "[    .    1    .    2]" 2 
       32 1 20 TYR O 1 36 GLY N   3.200 . 3.200 2.972 2.817 3.363 0.163 15 0 "[    .    1    .    2]" 2 
    stop_

save_



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