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
508150 2eoj 10218 cing 4-filtered-FRED Wattos check violation distance


data_2eoj


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              12
    _Distance_constraint_stats_list.Viol_count                    5
    _Distance_constraint_stats_list.Viol_total                    0.065
    _Distance_constraint_stats_list.Viol_max                      0.001
    _Distance_constraint_stats_list.Viol_rms                      0.0001
    _Distance_constraint_stats_list.Viol_average_all_restraints   0.0000
    _Distance_constraint_stats_list.Viol_average_violations_only  0.0006
    _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 15 CYS 0.002 0.001 14 0 "[    .    1    .    2]" 
       1 18 CYS 0.001 0.001  2 0 "[    .    1    .    2]" 
       1 31 HIS 0.000 0.000  . 0 "[    .    1    .    2]" 
       1 35 HIS 0.001 0.001  2 0 "[    .    1    .    2]" 
       2  1 ZN  0.003 0.001 14 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 15 CYS SG  2  1 ZN  ZN  . 2.190 2.390 2.297 2.190 2.389 0.000  6 0 "[    .    1    .    2]" 1 
        2 1 15 CYS CB  2  1 ZN  ZN  . 3.250 3.510 3.388 3.274 3.511 0.001 14 0 "[    .    1    .    2]" 1 
        3 1 18 CYS SG  2  1 ZN  ZN  . 2.190 2.390 2.267 2.194 2.364     .  0 0 "[    .    1    .    2]" 1 
        4 1 18 CYS CB  2  1 ZN  ZN  . 3.250 3.510 3.429 3.288 3.511 0.001  2 0 "[    .    1    .    2]" 1 
        5 1 31 HIS NE2 2  1 ZN  ZN  .     . 2.100 2.012 1.903 2.099     .  0 0 "[    .    1    .    2]" 1 
        6 1 35 HIS NE2 2  1 ZN  ZN  .     . 2.100 2.048 1.900 2.101 0.001  2 0 "[    .    1    .    2]" 1 
        7 1 15 CYS SG  1 18 CYS SG  . 3.560 3.960 3.785 3.567 3.960 0.000  9 0 "[    .    1    .    2]" 1 
        8 1 15 CYS SG  1 31 HIS NE2 . 3.320 3.720 3.471 3.326 3.719     .  0 0 "[    .    1    .    2]" 1 
        9 1 15 CYS SG  1 35 HIS NE2 . 3.320 3.720 3.607 3.347 3.720     .  0 0 "[    .    1    .    2]" 1 
       10 1 18 CYS SG  1 31 HIS NE2 . 3.320 3.720 3.435 3.326 3.704     .  0 0 "[    .    1    .    2]" 1 
       11 1 18 CYS SG  1 35 HIS NE2 . 3.320 3.720 3.599 3.370 3.717     .  0 0 "[    .    1    .    2]" 1 
       12 1 31 HIS NE2 1 35 HIS NE2 . 3.000 3.600 3.191 3.001 3.570     .  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              482
    _Distance_constraint_stats_list.Viol_count                    27
    _Distance_constraint_stats_list.Viol_total                    0.407
    _Distance_constraint_stats_list.Viol_max                      0.003
    _Distance_constraint_stats_list.Viol_rms                      0.0001
    _Distance_constraint_stats_list.Viol_average_all_restraints   0.0000
    _Distance_constraint_stats_list.Viol_average_violations_only  0.0008
    _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 10 GLU 0.000 0.000  . 0 "[    .    1    .    2]" 
       1 11 ASN 0.003 0.001 10 0 "[    .    1    .    2]" 
       1 12 PRO 0.000 0.000  . 0 "[    .    1    .    2]" 
       1 13 TYR 0.001 0.001 13 0 "[    .    1    .    2]" 
       1 14 GLU 0.000 0.000 10 0 "[    .    1    .    2]" 
       1 15 CYS 0.001 0.000 10 0 "[    .    1    .    2]" 
       1 16 CYS 0.000 0.000  . 0 "[    .    1    .    2]" 
       1 17 GLU 0.000 0.000  . 0 "[    .    1    .    2]" 
       1 18 CYS 0.000 0.000 14 0 "[    .    1    .    2]" 
       1 19 GLY 0.000 0.000  . 0 "[    .    1    .    2]" 
       1 20 LYS 0.003 0.003 19 0 "[    .    1    .    2]" 
       1 21 VAL 0.003 0.001 10 0 "[    .    1    .    2]" 
       1 22 PHE 0.001 0.001 13 0 "[    .    1    .    2]" 
       1 23 SER 0.000 0.000  . 0 "[    .    1    .    2]" 
       1 24 ARG 0.000 0.000  . 0 "[    .    1    .    2]" 
       1 25 LYS 0.002 0.001 17 0 "[    .    1    .    2]" 
       1 26 ASP 0.003 0.002 17 0 "[    .    1    .    2]" 
       1 27 GLN 0.000 0.000  . 0 "[    .    1    .    2]" 
       1 28 LEU 0.004 0.001 17 0 "[    .    1    .    2]" 
       1 29 VAL 0.004 0.002 17 0 "[    .    1    .    2]" 
       1 30 SER 0.000 0.000  . 0 "[    .    1    .    2]" 
       1 31 HIS 0.000 0.000  . 0 "[    .    1    .    2]" 
       1 32 GLN 0.001 0.000  8 0 "[    .    1    .    2]" 
       1 33 LYS 0.006 0.002 20 0 "[    .    1    .    2]" 
       1 34 THR 0.000 0.000  . 0 "[    .    1    .    2]" 
       1 35 HIS 0.000 0.000 14 0 "[    .    1    .    2]" 
       1 36 SER 0.000 0.000  . 0 "[    .    1    .    2]" 
       1 40 GLY 0.000 0.000  . 0 "[    .    1    .    2]" 
       1 41 PRO 0.000 0.000  . 0 "[    .    1    .    2]" 
    stop_

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

         1 1 14 GLU HA  1 22 PHE H    . . 4.120 3.660 3.210 3.999     .  0 0 "[    .    1    .    2]" 2 
         2 1 21 VAL MG1 1 22 PHE H    . . 3.600 1.911 1.799 2.066     .  0 0 "[    .    1    .    2]" 2 
         3 1 13 TYR H   1 22 PHE H    . . 4.260 4.157 3.888 4.261 0.001 13 0 "[    .    1    .    2]" 2 
         4 1 22 PHE H   1 22 PHE QD   . . 3.390 2.885 2.496 3.308     .  0 0 "[    .    1    .    2]" 2 
         5 1 22 PHE H   1 22 PHE QE   . . 5.300 4.994 4.671 5.241     .  0 0 "[    .    1    .    2]" 2 
         6 1 22 PHE H   1 22 PHE HB3  . . 4.100 3.868 3.777 3.940     .  0 0 "[    .    1    .    2]" 2 
         7 1 13 TYR HB2 1 22 PHE H    . . 4.070 3.004 2.469 3.453     .  0 0 "[    .    1    .    2]" 2 
         8 1 22 PHE H   1 22 PHE HB2  . . 3.510 2.800 2.651 2.932     .  0 0 "[    .    1    .    2]" 2 
         9 1 21 VAL HB  1 22 PHE H    . . 3.700 3.590 3.359 3.700     .  0 0 "[    .    1    .    2]" 2 
        10 1 24 ARG HB2 1 27 GLN HE22 . . 5.110 4.854 3.703 5.110     .  0 0 "[    .    1    .    2]" 2 
        11 1 28 LEU HA  1 32 GLN H    . . 4.650 3.911 3.711 4.091     .  0 0 "[    .    1    .    2]" 2 
        12 1 31 HIS HD2 1 32 GLN H    . . 4.440 3.361 2.807 3.955     .  0 0 "[    .    1    .    2]" 2 
        13 1 31 HIS HB3 1 32 GLN H    . . 3.660 2.395 2.174 2.577     .  0 0 "[    .    1    .    2]" 2 
        14 1 32 GLN H   1 32 GLN HG3  . . 3.350 2.330 2.043 2.626     .  0 0 "[    .    1    .    2]" 2 
        15 1 32 GLN H   1 32 GLN HB2  . . 3.340 2.481 2.321 2.627     .  0 0 "[    .    1    .    2]" 2 
        16 1 32 GLN H   1 32 GLN HB3  . . 3.890 3.597 3.561 3.625     .  0 0 "[    .    1    .    2]" 2 
        17 1 28 LEU H   1 31 HIS H    . . 5.500 4.836 4.667 4.926     .  0 0 "[    .    1    .    2]" 2 
        18 1 31 HIS H   1 32 GLN H    . . 3.470 2.682 2.382 2.888     .  0 0 "[    .    1    .    2]" 2 
        19 1 30 SER QB  1 31 HIS H    . . 3.500 2.857 2.463 3.500     .  0 0 "[    .    1    .    2]" 2 
        20 1 29 VAL HA  1 31 HIS H    . . 4.780 4.205 3.835 4.592     .  0 0 "[    .    1    .    2]" 2 
        21 1 28 LEU HA  1 31 HIS H    . . 3.940 3.470 3.339 3.640     .  0 0 "[    .    1    .    2]" 2 
        22 1 31 HIS H   1 31 HIS HB3  . . 3.000 2.348 2.222 2.493     .  0 0 "[    .    1    .    2]" 2 
        23 1 31 HIS H   1 31 HIS HB2  . . 3.200 2.802 2.588 3.052     .  0 0 "[    .    1    .    2]" 2 
        24 1 28 LEU MD1 1 31 HIS H    . . 5.500 5.134 4.925 5.351     .  0 0 "[    .    1    .    2]" 2 
        25 1 29 VAL MG2 1 31 HIS H    . . 5.500 5.223 5.034 5.461     .  0 0 "[    .    1    .    2]" 2 
        26 1 10 GLU H   1 10 GLU QG   . . 4.530 3.279 2.115 4.159     .  0 0 "[    .    1    .    2]" 2 
        27 1 10 GLU HA  1 11 ASN H    . . 3.560 2.253 2.139 2.797     .  0 0 "[    .    1    .    2]" 2 
        28 1 11 ASN H   1 11 ASN QB   . . 3.870 2.585 2.188 3.066     .  0 0 "[    .    1    .    2]" 2 
        29 1 11 ASN H   1 12 PRO QD   . . 4.780 4.056 3.257 4.376     .  0 0 "[    .    1    .    2]" 2 
        30 1 29 VAL H   1 30 SER H    . . 3.470 2.912 2.696 3.070     .  0 0 "[    .    1    .    2]" 2 
        31 1 25 LYS HA  1 29 VAL H    . . 4.390 4.072 3.920 4.234     .  0 0 "[    .    1    .    2]" 2 
        32 1 28 LEU HB3 1 29 VAL H    . . 3.300 2.453 2.327 2.585     .  0 0 "[    .    1    .    2]" 2 
        33 1 28 LEU HB2 1 29 VAL H    . . 3.870 3.777 3.687 3.871 0.001 17 0 "[    .    1    .    2]" 2 
        34 1 28 LEU H   1 29 VAL H    . . 3.220 2.585 2.347 2.726     .  0 0 "[    .    1    .    2]" 2 
        35 1 26 ASP HA  1 29 VAL H    . . 3.880 3.495 3.386 3.588     .  0 0 "[    .    1    .    2]" 2 
        36 1 29 VAL H   1 29 VAL HB   . . 3.040 2.578 2.464 2.639     .  0 0 "[    .    1    .    2]" 2 
        37 1 28 LEU HG  1 29 VAL H    . . 4.170 3.907 3.785 4.043     .  0 0 "[    .    1    .    2]" 2 
        38 1 29 VAL H   1 29 VAL MG2  . . 3.000 2.122 1.900 2.403     .  0 0 "[    .    1    .    2]" 2 
        39 1 22 PHE HB3 1 27 GLN H    . . 4.880 4.529 4.171 4.771     .  0 0 "[    .    1    .    2]" 2 
        40 1 27 GLN H   1 28 LEU HB2  . . 5.300 5.008 4.860 5.100     .  0 0 "[    .    1    .    2]" 2 
        41 1 26 ASP H   1 27 GLN H    . . 3.550 3.081 2.935 3.197     .  0 0 "[    .    1    .    2]" 2 
        42 1 24 ARG QD  1 27 GLN H    . . 5.000 4.618 4.376 4.762     .  0 0 "[    .    1    .    2]" 2 
        43 1 25 LYS HA  1 27 GLN H    . . 4.840 4.548 4.377 4.726     .  0 0 "[    .    1    .    2]" 2 
        44 1 26 ASP HB3 1 27 GLN H    . . 4.660 2.935 2.160 3.942     .  0 0 "[    .    1    .    2]" 2 
        45 1 27 GLN H   1 27 GLN HB2  . . 3.310 2.616 2.527 2.732     .  0 0 "[    .    1    .    2]" 2 
        46 1 27 GLN H   1 27 GLN HG2  . . 3.820 2.453 2.116 3.328     .  0 0 "[    .    1    .    2]" 2 
        47 1 24 ARG HB3 1 27 GLN H    . . 4.150 3.880 3.711 4.067     .  0 0 "[    .    1    .    2]" 2 
        48 1 24 ARG HB2 1 27 GLN H    . . 3.450 2.980 2.821 3.112     .  0 0 "[    .    1    .    2]" 2 
        49 1 32 GLN H   1 34 THR H    . . 4.990 4.572 4.177 4.852     .  0 0 "[    .    1    .    2]" 2 
        50 1 31 HIS HA  1 34 THR H    . . 4.560 3.739 3.450 4.137     .  0 0 "[    .    1    .    2]" 2 
        51 1 34 THR H   1 34 THR HB   . . 3.950 2.969 2.389 3.745     .  0 0 "[    .    1    .    2]" 2 
        52 1 32 GLN HA  1 34 THR H    . . 4.350 4.054 3.272 4.348     .  0 0 "[    .    1    .    2]" 2 
        53 1 33 LYS HB2 1 34 THR H    . . 3.960 2.721 2.375 3.814     .  0 0 "[    .    1    .    2]" 2 
        54 1 34 THR H   1 34 THR MG   . . 3.280 2.254 1.990 2.496     .  0 0 "[    .    1    .    2]" 2 
        55 1 13 TYR H   1 28 LEU MD1  . . 5.500 5.017 4.523 5.299     .  0 0 "[    .    1    .    2]" 2 
        56 1 13 TYR H   1 28 LEU MD2  . . 5.500 5.277 4.713 5.500 0.000  8 0 "[    .    1    .    2]" 2 
        57 1 13 TYR H   1 13 TYR QD   . . 3.600 3.235 2.856 3.517     .  0 0 "[    .    1    .    2]" 2 
        58 1 12 PRO HA  1 13 TYR H    . . 3.530 3.388 3.292 3.522     .  0 0 "[    .    1    .    2]" 2 
        59 1 12 PRO QD  1 13 TYR H    . . 3.900 2.781 2.603 2.959     .  0 0 "[    .    1    .    2]" 2 
        60 1 13 TYR H   1 13 TYR HB2  . . 3.270 2.838 2.769 2.926     .  0 0 "[    .    1    .    2]" 2 
        61 1 13 TYR H   1 21 VAL MG1  . . 4.730 3.577 3.355 3.835     .  0 0 "[    .    1    .    2]" 2 
        62 1 13 TYR H   1 13 TYR QE   . . 5.030 4.797 4.623 4.991     .  0 0 "[    .    1    .    2]" 2 
        63 1 11 ASN QB  1 13 TYR H    . . 4.580 2.637 2.182 3.451     .  0 0 "[    .    1    .    2]" 2 
        64 1 12 PRO HB2 1 13 TYR H    . . 4.620 3.775 3.346 3.973     .  0 0 "[    .    1    .    2]" 2 
        65 1 35 HIS H   1 36 SER H    . . 4.610 3.941 1.920 4.602     .  0 0 "[    .    1    .    2]" 2 
        66 1 35 HIS H   1 35 HIS HD2  . . 4.300 3.665 2.751 4.300     .  0 0 "[    .    1    .    2]" 2 
        67 1 34 THR HB  1 35 HIS H    . . 4.750 4.088 3.543 4.606     .  0 0 "[    .    1    .    2]" 2 
        68 1 32 GLN HA  1 35 HIS H    . . 4.100 3.597 3.279 4.000     .  0 0 "[    .    1    .    2]" 2 
        69 1 35 HIS H   1 35 HIS HB3  . . 3.770 3.625 3.553 3.688     .  0 0 "[    .    1    .    2]" 2 
        70 1 35 HIS H   1 35 HIS HB2  . . 3.770 2.517 2.276 2.641     .  0 0 "[    .    1    .    2]" 2 
        71 1 34 THR H   1 35 HIS H    . . 3.310 2.788 2.028 2.992     .  0 0 "[    .    1    .    2]" 2 
        72 1 33 LYS HA  1 35 HIS H    . . 4.320 3.915 3.642 4.316     .  0 0 "[    .    1    .    2]" 2 
        73 1 34 THR MG  1 35 HIS H    . . 4.560 3.161 1.953 3.910     .  0 0 "[    .    1    .    2]" 2 
        74 1 33 LYS H   1 34 THR H    . . 3.390 2.823 2.465 3.071     .  0 0 "[    .    1    .    2]" 2 
        75 1 32 GLN H   1 33 LYS H    . . 3.430 2.824 2.517 3.088     .  0 0 "[    .    1    .    2]" 2 
        76 1 32 GLN HG3 1 33 LYS H    . . 4.780 4.566 4.309 4.779     .  0 0 "[    .    1    .    2]" 2 
        77 1 32 GLN HB2 1 33 LYS H    . . 4.070 2.946 2.461 3.230     .  0 0 "[    .    1    .    2]" 2 
        78 1 32 GLN HB3 1 33 LYS H    . . 4.440 3.773 3.367 4.052     .  0 0 "[    .    1    .    2]" 2 
        79 1 33 LYS H   1 33 LYS HB2  . . 3.070 2.442 2.207 2.788     .  0 0 "[    .    1    .    2]" 2 
        80 1 33 LYS H   1 33 LYS HG2  . . 3.950 3.134 1.952 3.950     .  0 0 "[    .    1    .    2]" 2 
        81 1 33 LYS H   1 33 LYS HG3  . . 3.950 2.749 2.052 3.529     .  0 0 "[    .    1    .    2]" 2 
        82 1 33 LYS H   1 34 THR MG   . . 4.800 4.173 3.380 4.547     .  0 0 "[    .    1    .    2]" 2 
        83 1 15 CYS H   1 19 GLY H    . . 5.500 4.843 4.412 5.275     .  0 0 "[    .    1    .    2]" 2 
        84 1 15 CYS H   1 22 PHE QD   . . 5.000 3.488 2.985 4.103     .  0 0 "[    .    1    .    2]" 2 
        85 1 14 GLU HA  1 15 CYS H    . . 2.880 2.166 2.139 2.225     .  0 0 "[    .    1    .    2]" 2 
        86 1 14 GLU HB3 1 15 CYS H    . . 4.670 4.286 4.018 4.533     .  0 0 "[    .    1    .    2]" 2 
        87 1 15 CYS H   1 21 VAL MG2  . . 4.460 4.097 3.749 4.438     .  0 0 "[    .    1    .    2]" 2 
        88 1 24 ARG H   1 24 ARG QD   . . 5.020 4.009 2.183 4.681     .  0 0 "[    .    1    .    2]" 2 
        89 1 24 ARG H   1 27 GLN H    . . 4.000 3.962 3.914 3.999     .  0 0 "[    .    1    .    2]" 2 
        90 1 23 SER H   1 24 ARG H    . . 4.160 2.303 2.054 2.628     .  0 0 "[    .    1    .    2]" 2 
        91 1 23 SER HB2 1 24 ARG H    . . 4.610 3.188 2.423 4.261     .  0 0 "[    .    1    .    2]" 2 
        92 1 23 SER HB3 1 24 ARG H    . . 4.610 3.348 2.411 4.151     .  0 0 "[    .    1    .    2]" 2 
        93 1 22 PHE HB3 1 24 ARG H    . . 3.500 2.979 2.322 3.142     .  0 0 "[    .    1    .    2]" 2 
        94 1 22 PHE HB2 1 24 ARG H    . . 4.220 4.035 3.319 4.201     .  0 0 "[    .    1    .    2]" 2 
        95 1 24 ARG H   1 27 GLN HB2  . . 3.670 3.096 2.932 3.245     .  0 0 "[    .    1    .    2]" 2 
        96 1 24 ARG H   1 24 ARG HB3  . . 4.010 3.795 3.753 3.956     .  0 0 "[    .    1    .    2]" 2 
        97 1 24 ARG H   1 24 ARG HB2  . . 3.440 2.684 2.611 2.962     .  0 0 "[    .    1    .    2]" 2 
        98 1 21 VAL H   1 21 VAL HB   . . 3.420 2.707 2.561 2.925     .  0 0 "[    .    1    .    2]" 2 
        99 1 20 LYS QD  1 21 VAL H    . . 5.500 4.233 2.787 5.385     .  0 0 "[    .    1    .    2]" 2 
       100 1 21 VAL H   1 21 VAL MG2  . . 3.170 2.532 2.167 2.933     .  0 0 "[    .    1    .    2]" 2 
       101 1 22 PHE HB3 1 23 SER H    . . 4.780 2.345 2.079 3.003     .  0 0 "[    .    1    .    2]" 2 
       102 1 13 TYR QE  1 25 LYS H    . . 4.350 2.888 2.622 3.238     .  0 0 "[    .    1    .    2]" 2 
       103 1 24 ARG HB3 1 25 LYS H    . . 3.920 3.178 2.875 3.333     .  0 0 "[    .    1    .    2]" 2 
       104 1 25 LYS H   1 25 LYS HB3  . . 3.380 2.744 2.475 3.040     .  0 0 "[    .    1    .    2]" 2 
       105 1 25 LYS H   1 25 LYS HB2  . . 3.470 2.392 2.188 2.595     .  0 0 "[    .    1    .    2]" 2 
       106 1 13 TYR QD  1 25 LYS H    . . 4.500 3.585 3.081 3.914     .  0 0 "[    .    1    .    2]" 2 
       107 1 24 ARG HB3 1 26 ASP H    . . 3.970 3.130 3.015 3.222     .  0 0 "[    .    1    .    2]" 2 
       108 1 25 LYS HB3 1 26 ASP H    . . 3.640 2.434 2.316 2.588     .  0 0 "[    .    1    .    2]" 2 
       109 1 17 GLU H   1 18 CYS H    . . 3.230 2.649 1.914 3.192     .  0 0 "[    .    1    .    2]" 2 
       110 1 18 CYS H   1 19 GLY H    . . 2.910 2.087 1.922 2.188     .  0 0 "[    .    1    .    2]" 2 
       111 1 18 CYS H   1 19 GLY HA3  . . 5.090 4.711 4.534 4.852     .  0 0 "[    .    1    .    2]" 2 
       112 1 18 CYS H   1 19 GLY HA2  . . 5.090 4.240 4.008 4.415     .  0 0 "[    .    1    .    2]" 2 
       113 1 15 CYS HB3 1 18 CYS H    . . 4.160 3.667 3.284 4.157     .  0 0 "[    .    1    .    2]" 2 
       114 1 18 CYS H   1 18 CYS HB3  . . 3.700 2.992 2.841 3.172     .  0 0 "[    .    1    .    2]" 2 
       115 1 17 GLU QB  1 18 CYS H    . . 3.320 2.375 2.030 2.639     .  0 0 "[    .    1    .    2]" 2 
       116 1 14 GLU H   1 15 CYS H    . . 4.900 4.148 3.811 4.383     .  0 0 "[    .    1    .    2]" 2 
       117 1 13 TYR HA  1 14 GLU H    . . 3.090 2.242 2.142 2.685     .  0 0 "[    .    1    .    2]" 2 
       118 1 13 TYR HB2 1 14 GLU H    . . 4.570 4.338 4.230 4.402     .  0 0 "[    .    1    .    2]" 2 
       119 1 14 GLU H   1 14 GLU HB3  . . 3.730 2.715 2.515 3.005     .  0 0 "[    .    1    .    2]" 2 
       120 1 14 GLU H   1 28 LEU MD1  . . 4.270 3.543 3.115 3.901     .  0 0 "[    .    1    .    2]" 2 
       121 1 13 TYR QD  1 14 GLU H    . . 4.660 4.558 4.400 4.652     .  0 0 "[    .    1    .    2]" 2 
       122 1 28 LEU H   1 30 SER H    . . 4.470 4.303 4.008 4.461     .  0 0 "[    .    1    .    2]" 2 
       123 1 30 SER H   1 30 SER QB   . . 3.100 2.288 2.155 2.547     .  0 0 "[    .    1    .    2]" 2 
       124 1 29 VAL HB  1 30 SER H    . . 3.340 2.368 2.197 2.592     .  0 0 "[    .    1    .    2]" 2 
       125 1 29 VAL MG2 1 30 SER H    . . 4.120 3.761 3.668 3.890     .  0 0 "[    .    1    .    2]" 2 
       126 1 29 VAL MG1 1 30 SER H    . . 4.000 3.209 3.026 3.406     .  0 0 "[    .    1    .    2]" 2 
       127 1 17 GLU QB  1 19 GLY H    . . 4.560 4.171 3.952 4.355     .  0 0 "[    .    1    .    2]" 2 
       128 1 19 GLY H   1 20 LYS H    . . 3.260 2.143 1.866 2.580     .  0 0 "[    .    1    .    2]" 2 
       129 1 16 CYS HA  1 19 GLY H    . . 4.910 4.351 3.820 4.889     .  0 0 "[    .    1    .    2]" 2 
       130 1 15 CYS HB3 1 19 GLY H    . . 3.790 2.891 2.551 3.269     .  0 0 "[    .    1    .    2]" 2 
       131 1 17 GLU H   1 19 GLY H    . . 4.310 3.869 3.108 4.309     .  0 0 "[    .    1    .    2]" 2 
       132 1 16 CYS H   1 17 GLU H    . . 4.530 2.664 1.987 3.297     .  0 0 "[    .    1    .    2]" 2 
       133 1 15 CYS HA  1 17 GLU H    . . 4.570 3.693 3.326 3.962     .  0 0 "[    .    1    .    2]" 2 
       134 1 15 CYS HB3 1 17 GLU H    . . 4.750 4.251 3.466 4.743     .  0 0 "[    .    1    .    2]" 2 
       135 1 16 CYS QB  1 17 GLU H    . . 4.310 3.288 2.620 3.949     .  0 0 "[    .    1    .    2]" 2 
       136 1 15 CYS HB2 1 17 GLU H    . . 5.210 4.765 4.354 5.148     .  0 0 "[    .    1    .    2]" 2 
       137 1 17 GLU H   1 17 GLU HG2  . . 4.310 3.182 2.017 4.146     .  0 0 "[    .    1    .    2]" 2 
       138 1 17 GLU H   1 17 GLU HG3  . . 4.310 3.374 2.080 4.245     .  0 0 "[    .    1    .    2]" 2 
       139 1 17 GLU H   1 17 GLU QB   . . 3.040 2.486 2.216 2.742     .  0 0 "[    .    1    .    2]" 2 
       140 1 15 CYS H   1 20 LYS H    . . 4.540 3.375 2.752 3.954     .  0 0 "[    .    1    .    2]" 2 
       141 1 20 LYS H   1 20 LYS HG2  . . 4.710 4.116 3.067 4.663     .  0 0 "[    .    1    .    2]" 2 
       142 1 20 LYS H   1 20 LYS HB2  . . 3.810 2.483 2.204 2.758     .  0 0 "[    .    1    .    2]" 2 
       143 1 20 LYS H   1 20 LYS HB3  . . 3.810 3.404 2.792 3.773     .  0 0 "[    .    1    .    2]" 2 
       144 1 15 CYS HA  1 32 GLN HE22 . . 5.180 4.456 3.661 5.174     .  0 0 "[    .    1    .    2]" 2 
       145 1 27 GLN HB2 1 28 LEU H    . . 3.600 2.840 2.661 3.179     .  0 0 "[    .    1    .    2]" 2 
       146 1 28 LEU H   1 28 LEU HB3  . . 3.070 2.512 2.477 2.562     .  0 0 "[    .    1    .    2]" 2 
       147 1 28 LEU H   1 28 LEU HB2  . . 3.360 2.537 2.455 2.676     .  0 0 "[    .    1    .    2]" 2 
       148 1 28 LEU H   1 28 LEU MD1  . . 4.860 4.143 4.077 4.251     .  0 0 "[    .    1    .    2]" 2 
       149 1 28 LEU H   1 29 VAL MG2  . . 5.390 4.014 3.828 4.224     .  0 0 "[    .    1    .    2]" 2 
       150 1 25 LYS HA  1 28 LEU H    . . 3.890 3.256 3.182 3.331     .  0 0 "[    .    1    .    2]" 2 
       151 1 22 PHE HB2 1 28 LEU H    . . 4.480 3.885 3.621 4.244     .  0 0 "[    .    1    .    2]" 2 
       152 1 15 CYS HA  1 32 GLN HE21 . . 5.180 3.207 2.491 4.139     .  0 0 "[    .    1    .    2]" 2 
       153 1 28 LEU MD1 1 32 GLN HE21 . . 4.270 3.031 2.548 3.710     .  0 0 "[    .    1    .    2]" 2 
       154 1 14 GLU H   1 14 GLU HB2  . . 3.730 3.097 2.582 3.390     .  0 0 "[    .    1    .    2]" 2 
       155 1 15 CYS H   1 21 VAL HA   . . 4.070 3.157 2.976 3.318     .  0 0 "[    .    1    .    2]" 2 
       156 1 14 GLU HG3 1 15 CYS H    . . 4.490 3.739 2.777 4.490 0.000 10 0 "[    .    1    .    2]" 2 
       157 1 22 PHE HA  1 23 SER H    . . 3.270 2.453 2.205 2.572     .  0 0 "[    .    1    .    2]" 2 
       158 1 24 ARG H   1 24 ARG QG   . . 3.610 2.875 2.750 3.410     .  0 0 "[    .    1    .    2]" 2 
       159 1 26 ASP H   1 26 ASP HB3  . . 4.050 3.114 2.305 3.603     .  0 0 "[    .    1    .    2]" 2 
       160 1 27 GLN H   1 27 GLN HG3  . . 3.820 3.044 1.914 3.729     .  0 0 "[    .    1    .    2]" 2 
       161 1 29 VAL H   1 29 VAL MG1  . . 3.850 3.765 3.753 3.775     .  0 0 "[    .    1    .    2]" 2 
       162 1 29 VAL H   1 31 HIS H    . . 5.110 4.108 3.851 4.383     .  0 0 "[    .    1    .    2]" 2 
       163 1 28 LEU MD1 1 32 GLN HE22 . . 4.270 4.101 3.478 4.270 0.000 17 0 "[    .    1    .    2]" 2 
       164 1 15 CYS HA  1 28 LEU MD1  . . 3.380 2.774 2.317 3.176     .  0 0 "[    .    1    .    2]" 2 
       165 1 15 CYS H   1 28 LEU MD1  . . 4.100 2.667 2.141 3.151     .  0 0 "[    .    1    .    2]" 2 
       166 1 28 LEU MD1 1 32 GLN H    . . 4.450 4.386 4.200 4.450 0.000  8 0 "[    .    1    .    2]" 2 
       167 1 28 LEU MD1 1 31 HIS HD2  . . 3.390 3.133 2.597 3.338     .  0 0 "[    .    1    .    2]" 2 
       168 1 14 GLU HA  1 28 LEU MD1  . . 4.670 3.278 2.826 3.653     .  0 0 "[    .    1    .    2]" 2 
       169 1 28 LEU MD1 1 31 HIS HB3  . . 4.090 3.631 3.329 3.828     .  0 0 "[    .    1    .    2]" 2 
       170 1 15 CYS HB2 1 28 LEU MD1  . . 3.160 2.441 2.081 2.870     .  0 0 "[    .    1    .    2]" 2 
       171 1 15 CYS H   1 21 VAL MG1  . . 4.770 4.707 4.592 4.770 0.000 11 0 "[    .    1    .    2]" 2 
       172 1 14 GLU HA  1 21 VAL MG1  . . 3.720 3.145 2.969 3.336     .  0 0 "[    .    1    .    2]" 2 
       173 1 29 VAL MG1 1 33 LYS HG2  . . 4.770 3.692 3.053 4.190     .  0 0 "[    .    1    .    2]" 2 
       174 1 29 VAL MG1 1 33 LYS HG3  . . 4.770 3.284 2.173 4.441     .  0 0 "[    .    1    .    2]" 2 
       175 1 33 LYS HB3 1 34 THR MG   . . 5.490 4.846 3.923 5.432     .  0 0 "[    .    1    .    2]" 2 
       176 1 33 LYS HB2 1 34 THR MG   . . 5.500 4.047 3.173 4.803     .  0 0 "[    .    1    .    2]" 2 
       177 1 29 VAL MG1 1 30 SER HA   . . 3.900 3.316 3.128 3.479     .  0 0 "[    .    1    .    2]" 2 
       178 1 21 VAL MG2 1 22 PHE H    . . 4.610 3.888 3.823 4.025     .  0 0 "[    .    1    .    2]" 2 
       179 1 14 GLU HA  1 21 VAL MG2  . . 4.240 3.112 2.710 3.546     .  0 0 "[    .    1    .    2]" 2 
       180 1 11 ASN QB  1 21 VAL MG2  . . 3.940 3.233 2.451 3.940     .  0 0 "[    .    1    .    2]" 2 
       181 1 14 GLU HG2 1 21 VAL MG2  . . 4.150 3.398 2.261 4.098     .  0 0 "[    .    1    .    2]" 2 
       182 1 24 ARG HB3 1 24 ARG QD   . . 3.790 2.637 2.248 3.239     .  0 0 "[    .    1    .    2]" 2 
       183 1 24 ARG QD  1 27 GLN HG3  . . 4.980 4.060 3.250 4.898     .  0 0 "[    .    1    .    2]" 2 
       184 1 22 PHE HB3 1 28 LEU H    . . 4.340 3.737 3.329 4.152     .  0 0 "[    .    1    .    2]" 2 
       185 1 22 PHE HB3 1 28 LEU HB2  . . 4.490 3.605 3.328 3.850     .  0 0 "[    .    1    .    2]" 2 
       186 1 13 TYR HB2 1 22 PHE HB3  . . 4.250 4.032 3.803 4.237     .  0 0 "[    .    1    .    2]" 2 
       187 1 22 PHE HB2 1 27 GLN HB2  . . 4.120 3.698 3.392 3.971     .  0 0 "[    .    1    .    2]" 2 
       188 1 22 PHE HB2 1 28 LEU HB2  . . 4.060 2.575 2.300 2.737     .  0 0 "[    .    1    .    2]" 2 
       189 1 22 PHE HB2 1 28 LEU MD1  . . 4.470 2.789 2.434 3.112     .  0 0 "[    .    1    .    2]" 2 
       190 1 22 PHE HB3 1 27 GLN HB2  . . 3.510 2.308 2.068 2.532     .  0 0 "[    .    1    .    2]" 2 
       191 1 22 PHE HB3 1 27 GLN HB3  . . 3.760 3.462 3.219 3.626     .  0 0 "[    .    1    .    2]" 2 
       192 1 22 PHE HB3 1 28 LEU MD1  . . 4.950 4.120 3.852 4.395     .  0 0 "[    .    1    .    2]" 2 
       193 1 13 TYR HB2 1 22 PHE HB2  . . 3.590 2.584 2.303 2.875     .  0 0 "[    .    1    .    2]" 2 
       194 1 22 PHE HB2 1 28 LEU HB3  . . 4.440 4.271 3.964 4.436     .  0 0 "[    .    1    .    2]" 2 
       195 1 29 VAL HA  1 32 GLN H    . . 4.210 3.646 3.390 3.940     .  0 0 "[    .    1    .    2]" 2 
       196 1 29 VAL HA  1 29 VAL MG1  . . 3.260 2.424 2.309 2.487     .  0 0 "[    .    1    .    2]" 2 
       197 1 28 LEU H   1 29 VAL HA   . . 5.500 5.191 5.000 5.297     .  0 0 "[    .    1    .    2]" 2 
       198 1 26 ASP HA  1 29 VAL HA   . . 5.500 5.490 5.437 5.502 0.002 17 0 "[    .    1    .    2]" 2 
       199 1 29 VAL HA  1 32 GLN HB3  . . 4.640 4.445 4.254 4.623     .  0 0 "[    .    1    .    2]" 2 
       200 1 28 LEU HG  1 29 VAL HA   . . 4.130 3.983 3.895 4.105     .  0 0 "[    .    1    .    2]" 2 
       201 1 13 TYR QE  1 25 LYS HE2  . . 5.290 4.452 2.294 5.254     .  0 0 "[    .    1    .    2]" 2 
       202 1 30 SER HA  1 33 LYS QE   . . 4.410 3.212 1.806 4.409     .  0 0 "[    .    1    .    2]" 2 
       203 1 29 VAL MG1 1 33 LYS QE   . . 3.950 3.291 2.211 3.938     .  0 0 "[    .    1    .    2]" 2 
       204 1 22 PHE QD  1 28 LEU HB3  . . 4.980 4.715 4.441 4.906     .  0 0 "[    .    1    .    2]" 2 
       205 1 28 LEU HB3 1 28 LEU MD2  . . 3.280 2.111 1.982 2.195     .  0 0 "[    .    1    .    2]" 2 
       206 1 13 TYR HB3 1 28 LEU HB2  . . 3.630 2.640 2.021 2.935     .  0 0 "[    .    1    .    2]" 2 
       207 1 28 LEU HB2 1 28 LEU MD1  . . 3.380 2.096 2.044 2.168     .  0 0 "[    .    1    .    2]" 2 
       208 1 23 SER HB2 1 24 ARG QG   . . 4.280 3.426 2.769 4.277     .  0 0 "[    .    1    .    2]" 2 
       209 1 23 SER HB3 1 24 ARG QG   . . 4.280 3.134 2.478 4.259     .  0 0 "[    .    1    .    2]" 2 
       210 1 33 LYS HB3 1 34 THR HA   . . 5.180 4.328 4.055 4.614     .  0 0 "[    .    1    .    2]" 2 
       211 1 33 LYS HB2 1 34 THR HA   . . 5.500 4.467 4.032 4.858     .  0 0 "[    .    1    .    2]" 2 
       212 1 34 THR HA  1 34 THR MG   . . 3.300 2.906 2.263 3.206     .  0 0 "[    .    1    .    2]" 2 
       213 1 12 PRO HA  1 13 TYR QD   . . 4.980 4.936 4.801 4.979     .  0 0 "[    .    1    .    2]" 2 
       214 1 12 PRO HA  1 13 TYR HA   . . 4.550 4.512 4.475 4.548     .  0 0 "[    .    1    .    2]" 2 
       215 1 11 ASN QB  1 21 VAL HB   . . 4.280 4.238 4.035 4.281 0.001 10 0 "[    .    1    .    2]" 2 
       216 1 11 ASN QB  1 21 VAL MG1  . . 3.810 1.831 1.739 1.924     .  0 0 "[    .    1    .    2]" 2 
       217 1 26 ASP H   1 26 ASP HB2  . . 4.050 2.626 2.197 3.594     .  0 0 "[    .    1    .    2]" 2 
       218 1 26 ASP HB2 1 27 GLN H    . . 4.660 3.021 2.103 3.824     .  0 0 "[    .    1    .    2]" 2 
       219 1 11 ASN QB  1 13 TYR QD   . . 5.500 4.411 3.342 5.499     .  0 0 "[    .    1    .    2]" 2 
       220 1 13 TYR HB3 1 14 GLU H    . . 4.690 3.915 3.587 4.489     .  0 0 "[    .    1    .    2]" 2 
       221 1 13 TYR HB3 1 22 PHE H    . . 4.590 4.243 3.796 4.531     .  0 0 "[    .    1    .    2]" 2 
       222 1 13 TYR HB3 1 22 PHE QD   . . 4.730 4.032 3.478 4.453     .  0 0 "[    .    1    .    2]" 2 
       223 1 13 TYR HB3 1 22 PHE HB3  . . 4.950 4.665 3.938 4.947     .  0 0 "[    .    1    .    2]" 2 
       224 1 13 TYR HB3 1 22 PHE HB2  . . 3.840 3.111 2.558 3.373     .  0 0 "[    .    1    .    2]" 2 
       225 1 13 TYR HB3 1 28 LEU HB3  . . 4.270 3.491 3.055 3.711     .  0 0 "[    .    1    .    2]" 2 
       226 1 13 TYR HB3 1 28 LEU MD1  . . 3.800 2.492 2.189 2.911     .  0 0 "[    .    1    .    2]" 2 
       227 1 13 TYR HB2 1 28 LEU HB3  . . 5.080 4.833 4.636 5.073     .  0 0 "[    .    1    .    2]" 2 
       228 1 13 TYR HB2 1 28 LEU HB2  . . 3.980 3.573 3.297 3.828     .  0 0 "[    .    1    .    2]" 2 
       229 1 13 TYR HB2 1 28 LEU MD1  . . 3.820 3.230 2.882 3.655     .  0 0 "[    .    1    .    2]" 2 
       230 1 13 TYR HB2 1 28 LEU MD2  . . 4.360 3.861 3.623 4.171     .  0 0 "[    .    1    .    2]" 2 
       231 1 30 SER HA  1 33 LYS H    . . 4.590 3.876 3.494 4.091     .  0 0 "[    .    1    .    2]" 2 
       232 1 30 SER HA  1 33 LYS HB2  . . 4.290 3.461 2.381 4.065     .  0 0 "[    .    1    .    2]" 2 
       233 1 30 SER HA  1 33 LYS HG2  . . 4.780 3.922 2.418 4.734     .  0 0 "[    .    1    .    2]" 2 
       234 1 30 SER HA  1 33 LYS HG3  . . 4.780 2.804 2.000 3.617     .  0 0 "[    .    1    .    2]" 2 
       235 1 31 HIS HD2 1 32 GLN HA   . . 3.900 3.549 2.973 3.896     .  0 0 "[    .    1    .    2]" 2 
       236 1 32 GLN HA  1 35 HIS HD2  . . 3.360 2.139 2.005 2.314     .  0 0 "[    .    1    .    2]" 2 
       237 1 32 GLN HA  1 32 GLN HG2  . . 3.380 2.417 2.260 2.642     .  0 0 "[    .    1    .    2]" 2 
       238 1 28 LEU MD1 1 32 GLN HA   . . 5.470 5.318 5.058 5.434     .  0 0 "[    .    1    .    2]" 2 
       239 1 14 GLU H   1 14 GLU HG2  . . 5.040 4.517 4.130 4.707     .  0 0 "[    .    1    .    2]" 2 
       240 1 14 GLU HG2 1 15 CYS H    . . 4.490 3.450 2.308 4.487     .  0 0 "[    .    1    .    2]" 2 
       241 1 14 GLU HA  1 14 GLU HG2  . . 4.230 3.009 2.375 3.881     .  0 0 "[    .    1    .    2]" 2 
       242 1 14 GLU H   1 14 GLU HG3  . . 5.040 4.721 4.266 5.001     .  0 0 "[    .    1    .    2]" 2 
       243 1 14 GLU HA  1 14 GLU HG3  . . 4.230 2.778 2.290 3.609     .  0 0 "[    .    1    .    2]" 2 
       244 1 14 GLU HG3 1 21 VAL MG2  . . 4.150 2.370 1.813 3.925     .  0 0 "[    .    1    .    2]" 2 
       245 1 25 LYS HA  1 26 ASP HA   . . 5.040 4.927 4.885 4.952     .  0 0 "[    .    1    .    2]" 2 
       246 1 32 GLN HG3 1 35 HIS HD2  . . 4.830 4.615 4.338 4.817     .  0 0 "[    .    1    .    2]" 2 
       247 1 29 VAL HA  1 32 GLN HG3  . . 4.140 3.635 3.231 3.964     .  0 0 "[    .    1    .    2]" 2 
       248 1 28 LEU MD1 1 32 GLN HG3  . . 3.890 3.374 3.131 3.546     .  0 0 "[    .    1    .    2]" 2 
       249 1 13 TYR QD  1 25 LYS HA   . . 3.880 3.127 2.672 3.404     .  0 0 "[    .    1    .    2]" 2 
       250 1 13 TYR QE  1 25 LYS HA   . . 4.710 3.767 3.447 4.127     .  0 0 "[    .    1    .    2]" 2 
       251 1 25 LYS HA  1 25 LYS HG3  . . 4.180 2.695 2.270 3.234     .  0 0 "[    .    1    .    2]" 2 
       252 1 25 LYS HA  1 28 LEU MD1  . . 4.370 4.365 4.347 4.371 0.001 17 0 "[    .    1    .    2]" 2 
       253 1 31 HIS HD2 1 32 GLN HG3  . . 4.220 3.403 2.555 4.044     .  0 0 "[    .    1    .    2]" 2 
       254 1 31 HIS HD2 1 32 GLN HG2  . . 4.400 3.509 2.977 4.109     .  0 0 "[    .    1    .    2]" 2 
       255 1 32 GLN H   1 32 GLN HG2  . . 4.020 3.350 3.117 3.518     .  0 0 "[    .    1    .    2]" 2 
       256 1 28 LEU HG  1 32 GLN HG2  . . 4.360 3.550 3.231 3.813     .  0 0 "[    .    1    .    2]" 2 
       257 1 28 LEU MD1 1 32 GLN HG2  . . 4.190 3.991 3.805 4.158     .  0 0 "[    .    1    .    2]" 2 
       258 1 31 HIS HA  1 33 LYS H    . . 4.900 3.907 3.621 4.351     .  0 0 "[    .    1    .    2]" 2 
       259 1 31 HIS HA  1 34 THR MG   . . 3.550 3.064 2.374 3.549     .  0 0 "[    .    1    .    2]" 2 
       260 1 24 ARG HB2 1 27 GLN HE21 . . 5.110 3.410 2.106 4.916     .  0 0 "[    .    1    .    2]" 2 
       261 1 24 ARG HB2 1 27 GLN HB2  . . 4.620 3.947 3.576 4.261     .  0 0 "[    .    1    .    2]" 2 
       262 1 33 LYS HA  1 33 LYS HG2  . . 3.780 2.543 2.224 3.115     .  0 0 "[    .    1    .    2]" 2 
       263 1 33 LYS HA  1 33 LYS HG3  . . 3.780 3.215 2.704 3.782 0.002 20 0 "[    .    1    .    2]" 2 
       264 1 32 GLN HB3 1 33 LYS HA   . . 4.900 4.425 4.179 4.614     .  0 0 "[    .    1    .    2]" 2 
       265 1 17 GLU HA  1 17 GLU HG2  . . 4.210 2.942 2.475 3.658     .  0 0 "[    .    1    .    2]" 2 
       266 1 17 GLU HA  1 17 GLU HG3  . . 4.210 3.249 2.292 3.812     .  0 0 "[    .    1    .    2]" 2 
       267 1 20 LYS HA  1 21 VAL H    . . 2.750 2.296 2.141 2.610     .  0 0 "[    .    1    .    2]" 2 
       268 1 20 LYS HA  1 20 LYS HG2  . . 3.790 2.563 2.280 3.078     .  0 0 "[    .    1    .    2]" 2 
       269 1 20 LYS HA  1 21 VAL MG2  . . 3.860 3.377 3.040 3.636     .  0 0 "[    .    1    .    2]" 2 
       270 1 20 LYS HA  1 21 VAL HB   . . 4.810 4.723 4.635 4.810     .  0 0 "[    .    1    .    2]" 2 
       271 1 28 LEU HA  1 31 HIS HB3  . . 3.330 2.617 2.366 2.795     .  0 0 "[    .    1    .    2]" 2 
       272 1 28 LEU HA  1 32 GLN HG3  . . 4.850 4.065 3.822 4.269     .  0 0 "[    .    1    .    2]" 2 
       273 1 22 PHE HB2 1 28 LEU HA   . . 4.680 3.890 3.632 4.097     .  0 0 "[    .    1    .    2]" 2 
       274 1 28 LEU HA  1 28 LEU HG   . . 4.020 2.793 2.742 2.840     .  0 0 "[    .    1    .    2]" 2 
       275 1 28 LEU HA  1 28 LEU MD1  . . 3.130 2.537 2.446 2.606     .  0 0 "[    .    1    .    2]" 2 
       276 1 24 ARG H   1 27 GLN HG2  . . 5.110 3.749 3.067 4.693     .  0 0 "[    .    1    .    2]" 2 
       277 1 24 ARG HB2 1 27 GLN HG2  . . 4.040 2.982 2.154 4.007     .  0 0 "[    .    1    .    2]" 2 
       278 1 24 ARG QD  1 27 GLN HG2  . . 4.980 3.911 2.907 4.890     .  0 0 "[    .    1    .    2]" 2 
       279 1 22 PHE HB3 1 27 GLN HG2  . . 5.090 4.621 4.124 5.087     .  0 0 "[    .    1    .    2]" 2 
       280 1 15 CYS HB3 1 20 LYS HB3  . . 4.860 3.622 2.761 4.377     .  0 0 "[    .    1    .    2]" 2 
       281 1 27 GLN HA  1 30 SER H    . . 4.040 3.885 3.614 4.038     .  0 0 "[    .    1    .    2]" 2 
       282 1 27 GLN HA  1 27 GLN HG3  . . 3.690 3.549 3.028 3.690     .  0 0 "[    .    1    .    2]" 2 
       283 1 14 GLU HB2 1 15 CYS H    . . 4.670 4.356 4.002 4.616     .  0 0 "[    .    1    .    2]" 2 
       284 1 26 ASP HA  1 29 VAL HB   . . 3.120 3.031 2.905 3.106     .  0 0 "[    .    1    .    2]" 2 
       285 1 25 LYS HB3 1 26 ASP HA   . . 4.670 4.094 3.845 4.323     .  0 0 "[    .    1    .    2]" 2 
       286 1 26 ASP HA  1 29 VAL MG1  . . 4.420 4.294 4.206 4.367     .  0 0 "[    .    1    .    2]" 2 
       287 1 10 GLU HA  1 11 ASN QB   . . 4.880 4.475 4.009 4.880     .  0 0 "[    .    1    .    2]" 2 
       288 1 26 ASP HA  1 30 SER H    . . 4.470 4.300 4.177 4.455     .  0 0 "[    .    1    .    2]" 2 
       289 1 18 CYS HB2 1 19 GLY H    . . 4.890 3.672 3.567 3.931     .  0 0 "[    .    1    .    2]" 2 
       290 1 18 CYS H   1 18 CYS HB2  . . 4.100 3.748 3.666 3.858     .  0 0 "[    .    1    .    2]" 2 
       291 1 18 CYS HB2 1 35 HIS HE1  . . 3.950 3.696 3.247 3.950     .  0 0 "[    .    1    .    2]" 2 
       292 1 17 GLU QB  1 18 CYS HB2  . . 5.120 4.936 4.875 5.003     .  0 0 "[    .    1    .    2]" 2 
       293 1 17 GLU QB  1 18 CYS HB3  . . 4.420 3.597 3.498 3.687     .  0 0 "[    .    1    .    2]" 2 
       294 1 12 PRO HB3 1 13 TYR H    . . 4.620 4.396 4.147 4.509     .  0 0 "[    .    1    .    2]" 2 
       295 1 33 LYS H   1 33 LYS HB3  . . 3.800 3.573 3.507 3.610     .  0 0 "[    .    1    .    2]" 2 
       296 1 33 LYS HB2 1 33 LYS QD   . . 3.880 2.755 2.101 3.381     .  0 0 "[    .    1    .    2]" 2 
       297 1 12 PRO HB2 1 13 TYR QD   . . 5.490 3.609 3.392 3.854     .  0 0 "[    .    1    .    2]" 2 
       298 1 13 TYR QE  1 25 LYS HB3  . . 5.020 3.897 3.434 4.235     .  0 0 "[    .    1    .    2]" 2 
       299 1 28 LEU H   1 29 VAL HB   . . 4.900 4.730 4.495 4.853     .  0 0 "[    .    1    .    2]" 2 
       300 1 15 CYS HB2 1 20 LYS HB3  . . 4.870 4.111 3.205 4.767     .  0 0 "[    .    1    .    2]" 2 
       301 1 15 CYS H   1 15 CYS HB3  . . 3.240 2.537 2.289 2.764     .  0 0 "[    .    1    .    2]" 2 
       302 1 15 CYS HB3 1 20 LYS H    . . 3.380 1.990 1.901 2.174     .  0 0 "[    .    1    .    2]" 2 
       303 1 15 CYS HB3 1 31 HIS HD2  . . 3.970 3.565 3.119 3.914     .  0 0 "[    .    1    .    2]" 2 
       304 1 14 GLU HA  1 15 CYS HB3  . . 4.770 4.582 4.402 4.755     .  0 0 "[    .    1    .    2]" 2 
       305 1 15 CYS HB3 1 20 LYS HB2  . . 4.860 2.832 2.053 3.684     .  0 0 "[    .    1    .    2]" 2 
       306 1 15 CYS HB3 1 28 LEU MD1  . . 4.030 3.670 3.357 4.030     .  0 0 "[    .    1    .    2]" 2 
       307 1 15 CYS H   1 15 CYS HB2  . . 3.330 2.573 2.344 2.962     .  0 0 "[    .    1    .    2]" 2 
       308 1 15 CYS HB2 1 19 GLY H    . . 4.620 4.510 4.274 4.617     .  0 0 "[    .    1    .    2]" 2 
       309 1 15 CYS HB2 1 20 LYS H    . . 3.940 3.638 3.298 3.838     .  0 0 "[    .    1    .    2]" 2 
       310 1 15 CYS HB2 1 22 PHE QE   . . 3.630 2.659 2.062 3.221     .  0 0 "[    .    1    .    2]" 2 
       311 1 14 GLU HA  1 15 CYS HB2  . . 4.800 4.593 4.397 4.785     .  0 0 "[    .    1    .    2]" 2 
       312 1 15 CYS HB2 1 20 LYS HB2  . . 4.870 3.721 2.843 4.747     .  0 0 "[    .    1    .    2]" 2 
       313 1 33 LYS H   1 33 LYS QD   . . 4.490 3.976 3.101 4.490     .  0 0 "[    .    1    .    2]" 2 
       314 1 30 SER HA  1 33 LYS QD   . . 4.020 3.043 1.911 4.019     .  0 0 "[    .    1    .    2]" 2 
       315 1 33 LYS HA  1 33 LYS QD   . . 4.560 3.624 2.251 4.152     .  0 0 "[    .    1    .    2]" 2 
       316 1 25 LYS HD3 1 29 VAL MG2  . . 4.960 4.226 3.198 4.885     .  0 0 "[    .    1    .    2]" 2 
       317 1 20 LYS HA  1 20 LYS QD   . . 4.720 3.625 2.399 4.097     .  0 0 "[    .    1    .    2]" 2 
       318 1 24 ARG H   1 27 GLN HB3  . . 4.770 4.564 4.379 4.655     .  0 0 "[    .    1    .    2]" 2 
       319 1 27 GLN H   1 27 GLN HB3  . . 4.020 3.587 3.574 3.592     .  0 0 "[    .    1    .    2]" 2 
       320 1 27 GLN HB3 1 28 LEU H    . . 4.440 3.914 3.771 4.137     .  0 0 "[    .    1    .    2]" 2 
       321 1 22 PHE HB2 1 27 GLN HB3  . . 5.250 4.919 4.643 5.123     .  0 0 "[    .    1    .    2]" 2 
       322 1 29 VAL MG1 1 33 LYS QD   . . 4.900 3.342 2.014 4.104     .  0 0 "[    .    1    .    2]" 2 
       323 1 25 LYS HD2 1 29 VAL MG2  . . 4.960 3.634 2.072 4.826     .  0 0 "[    .    1    .    2]" 2 
       324 1 31 HIS HB2 1 32 GLN H    . . 4.350 3.807 3.667 3.945     .  0 0 "[    .    1    .    2]" 2 
       325 1 28 LEU HA  1 31 HIS HB2  . . 4.170 3.696 3.292 3.990     .  0 0 "[    .    1    .    2]" 2 
       326 1 28 LEU MD1 1 31 HIS HB2  . . 5.070 4.772 4.369 4.990     .  0 0 "[    .    1    .    2]" 2 
       327 1 29 VAL MG2 1 32 GLN HB2  . . 4.760 4.587 4.241 4.756     .  0 0 "[    .    1    .    2]" 2 
       328 1 29 VAL HA  1 32 GLN HB2  . . 3.660 2.825 2.596 2.995     .  0 0 "[    .    1    .    2]" 2 
       329 1 28 LEU HG  1 31 HIS HD2  . . 5.140 3.978 3.377 4.418     .  0 0 "[    .    1    .    2]" 2 
       330 1 28 LEU HG  1 32 GLN HG3  . . 4.160 2.183 2.029 2.347     .  0 0 "[    .    1    .    2]" 2 
       331 1 24 ARG QG  1 27 GLN HB2  . . 5.500 5.269 4.908 5.470     .  0 0 "[    .    1    .    2]" 2 
       332 1 11 ASN HA  1 12 PRO QD   . . 2.990 2.021 1.958 2.122     .  0 0 "[    .    1    .    2]" 2 
       333 1 11 ASN QB  1 12 PRO QD   . . 4.020 2.665 2.001 3.652     .  0 0 "[    .    1    .    2]" 2 
       334 1 20 LYS H   1 20 LYS HG3  . . 4.710 3.942 3.323 4.399     .  0 0 "[    .    1    .    2]" 2 
       335 1 14 GLU H   1 28 LEU MD2  . . 4.350 3.703 3.271 4.216     .  0 0 "[    .    1    .    2]" 2 
       336 1 13 TYR HA  1 28 LEU MD2  . . 3.750 3.022 2.226 3.397     .  0 0 "[    .    1    .    2]" 2 
       337 1 28 LEU HA  1 28 LEU MD2  . . 4.510 3.916 3.897 3.931     .  0 0 "[    .    1    .    2]" 2 
       338 1 25 LYS HA  1 25 LYS HG2  . . 4.180 3.508 2.927 3.867     .  0 0 "[    .    1    .    2]" 2 
       339 1 13 TYR QD  1 25 LYS HG3  . . 5.270 4.014 2.396 5.209     .  0 0 "[    .    1    .    2]" 2 
       340 1 18 CYS HA  1 35 HIS HE1  . . 4.850 4.399 3.995 4.850 0.000 14 0 "[    .    1    .    2]" 2 
       341 1 18 CYS HB3 1 35 HIS HE1  . . 3.280 2.198 2.001 2.529     .  0 0 "[    .    1    .    2]" 2 
       342 1 20 LYS QD  1 31 HIS HE1  . . 3.740 3.292 2.301 3.735     .  0 0 "[    .    1    .    2]" 2 
       343 1 31 HIS HE1 1 34 THR MG   . . 4.500 3.798 2.742 4.475     .  0 0 "[    .    1    .    2]" 2 
       344 1 12 PRO HB3 1 13 TYR QD   . . 5.490 4.941 4.691 5.138     .  0 0 "[    .    1    .    2]" 2 
       345 1 13 TYR QD  1 28 LEU HB3  . . 5.500 4.375 4.076 4.740     .  0 0 "[    .    1    .    2]" 2 
       346 1 12 PRO QD  1 13 TYR QD   . . 4.130 3.645 3.062 4.021     .  0 0 "[    .    1    .    2]" 2 
       347 1 13 TYR QD  1 22 PHE HB2  . . 4.500 3.851 3.319 4.500 0.000 20 0 "[    .    1    .    2]" 2 
       348 1 13 TYR QD  1 25 LYS HG2  . . 5.270 4.733 4.108 5.129     .  0 0 "[    .    1    .    2]" 2 
       349 1 13 TYR QD  1 28 LEU HB2  . . 5.500 4.263 4.011 4.575     .  0 0 "[    .    1    .    2]" 2 
       350 1 13 TYR QD  1 28 LEU MD2  . . 3.580 2.907 2.515 3.407     .  0 0 "[    .    1    .    2]" 2 
       351 1 22 PHE QD  1 24 ARG H    . . 4.950 4.569 4.146 4.735     .  0 0 "[    .    1    .    2]" 2 
       352 1 14 GLU HA  1 22 PHE QD   . . 4.410 3.710 3.099 4.340     .  0 0 "[    .    1    .    2]" 2 
       353 1 22 PHE QD  1 28 LEU HA   . . 3.910 3.289 2.948 3.470     .  0 0 "[    .    1    .    2]" 2 
       354 1 13 TYR HB2 1 22 PHE QD   . . 4.530 3.930 3.558 4.422     .  0 0 "[    .    1    .    2]" 2 
       355 1 15 CYS HB2 1 22 PHE QD   . . 4.250 3.996 3.681 4.208     .  0 0 "[    .    1    .    2]" 2 
       356 1 22 PHE QD  1 27 GLN HB2  . . 3.800 2.441 2.062 2.718     .  0 0 "[    .    1    .    2]" 2 
       357 1 22 PHE QD  1 27 GLN HB3  . . 3.360 2.146 2.004 2.366     .  0 0 "[    .    1    .    2]" 2 
       358 1 22 PHE QD  1 28 LEU HB2  . . 3.820 3.274 2.910 3.604     .  0 0 "[    .    1    .    2]" 2 
       359 1 22 PHE QD  1 28 LEU MD1  . . 3.330 1.964 1.834 2.279     .  0 0 "[    .    1    .    2]" 2 
       360 1 21 VAL MG1 1 22 PHE QD   . . 4.870 4.038 3.752 4.591     .  0 0 "[    .    1    .    2]" 2 
       361 1 21 VAL MG2 1 22 PHE QD   . . 5.500 4.827 4.581 5.387     .  0 0 "[    .    1    .    2]" 2 
       362 1 22 PHE QE  1 27 GLN HB3  . . 4.670 3.432 3.015 3.826     .  0 0 "[    .    1    .    2]" 2 
       363 1 15 CYS H   1 22 PHE QE   . . 4.590 3.546 3.000 4.528     .  0 0 "[    .    1    .    2]" 2 
       364 1 15 CYS HB3 1 22 PHE QE   . . 4.090 3.386 2.888 3.953     .  0 0 "[    .    1    .    2]" 2 
       365 1 22 PHE QE  1 28 LEU HA   . . 4.400 3.343 3.071 3.473     .  0 0 "[    .    1    .    2]" 2 
       366 1 22 PHE QE  1 31 HIS HB3  . . 4.420 3.255 2.855 3.492     .  0 0 "[    .    1    .    2]" 2 
       367 1 22 PHE QE  1 31 HIS HB2  . . 3.940 2.789 2.433 3.066     .  0 0 "[    .    1    .    2]" 2 
       368 1 20 LYS QD  1 22 PHE QE   . . 4.400 3.718 2.804 4.291     .  0 0 "[    .    1    .    2]" 2 
       369 1 20 LYS HB2 1 22 PHE QE   . . 3.980 3.225 2.492 3.886     .  0 0 "[    .    1    .    2]" 2 
       370 1 20 LYS HB3 1 22 PHE QE   . . 3.980 2.633 2.131 3.249     .  0 0 "[    .    1    .    2]" 2 
       371 1 22 PHE QE  1 28 LEU MD1  . . 3.720 2.370 2.050 2.713     .  0 0 "[    .    1    .    2]" 2 
       372 1 22 PHE HZ  1 31 HIS HB3  . . 4.440 2.902 2.699 3.338     .  0 0 "[    .    1    .    2]" 2 
       373 1 22 PHE HZ  1 31 HIS HB2  . . 3.870 2.362 2.048 2.859     .  0 0 "[    .    1    .    2]" 2 
       374 1 20 LYS QD  1 22 PHE HZ   . . 3.850 3.245 2.018 3.849     .  0 0 "[    .    1    .    2]" 2 
       375 1 20 LYS HB2 1 22 PHE HZ   . . 4.310 4.105 3.421 4.308     .  0 0 "[    .    1    .    2]" 2 
       376 1 20 LYS HB3 1 22 PHE HZ   . . 4.310 3.440 2.785 4.048     .  0 0 "[    .    1    .    2]" 2 
       377 1 22 PHE HZ  1 31 HIS HE1  . . 4.840 4.304 3.973 4.658     .  0 0 "[    .    1    .    2]" 2 
       378 1 22 PHE HZ  1 31 HIS HD2  . . 4.600 3.332 2.502 4.307     .  0 0 "[    .    1    .    2]" 2 
       379 1 31 HIS H   1 31 HIS HD2  . . 5.480 4.877 4.522 5.118     .  0 0 "[    .    1    .    2]" 2 
       380 1 31 HIS HD2 1 35 HIS HD2  . . 4.380 3.702 2.983 4.260     .  0 0 "[    .    1    .    2]" 2 
       381 1 15 CYS HA  1 31 HIS HD2  . . 4.850 4.470 4.064 4.817     .  0 0 "[    .    1    .    2]" 2 
       382 1 28 LEU HA  1 31 HIS HD2  . . 4.930 4.121 3.662 4.543     .  0 0 "[    .    1    .    2]" 2 
       383 1 31 HIS HB3 1 31 HIS HD2  . . 3.760 2.713 2.691 2.782     .  0 0 "[    .    1    .    2]" 2 
       384 1 15 CYS HB2 1 31 HIS HD2  . . 3.210 2.419 2.139 2.711     .  0 0 "[    .    1    .    2]" 2 
       385 1 32 GLN HG2 1 35 HIS HD2  . . 4.350 3.503 2.854 3.996     .  0 0 "[    .    1    .    2]" 2 
       386 1 17 GLU QB  1 35 HIS HD2  . . 3.990 3.153 2.076 3.985     .  0 0 "[    .    1    .    2]" 2 
       387 1 13 TYR QE  1 25 LYS HB2  . . 3.850 2.343 2.005 2.703     .  0 0 "[    .    1    .    2]" 2 
       388 1 25 LYS HA  1 28 LEU HB3  . . 3.490 2.593 2.472 2.786     .  0 0 "[    .    1    .    2]" 2 
       389 1 13 TYR HB3 1 28 LEU MD2  . . 3.320 2.329 2.047 2.906     .  0 0 "[    .    1    .    2]" 2 
       390 1 25 LYS HG3 1 29 VAL MG2  . . 4.160 2.685 2.022 3.805     .  0 0 "[    .    1    .    2]" 2 
       391 1 11 ASN QB  1 21 VAL HA   . . 4.400 4.190 3.964 4.400 0.000 13 0 "[    .    1    .    2]" 2 
       392 1 12 PRO QD  1 13 TYR QE   . . 4.790 4.311 3.941 4.781     .  0 0 "[    .    1    .    2]" 2 
       393 1 13 TYR QE  1 24 ARG HA   . . 3.550 2.525 2.015 3.298     .  0 0 "[    .    1    .    2]" 2 
       394 1 14 GLU HA  1 21 VAL HA   . . 3.730 2.216 2.001 2.553     .  0 0 "[    .    1    .    2]" 2 
       395 1 17 GLU QB  1 18 CYS HA   . . 5.060 4.081 3.972 4.231     .  0 0 "[    .    1    .    2]" 2 
       396 1 18 CYS HB3 1 19 GLY H    . . 4.980 3.851 3.757 3.957     .  0 0 "[    .    1    .    2]" 2 
       397 1 20 LYS HA  1 20 LYS HG3  . . 3.790 2.970 2.221 3.707     .  0 0 "[    .    1    .    2]" 2 
       398 1 21 VAL HA  1 21 VAL MG1  . . 3.470 2.268 2.182 2.357     .  0 0 "[    .    1    .    2]" 2 
       399 1 24 ARG HB2 1 27 GLN HG3  . . 4.040 3.247 2.250 4.033     .  0 0 "[    .    1    .    2]" 2 
       400 1 13 TYR QE  1 25 LYS HD3  . . 5.130 3.020 2.087 4.527     .  0 0 "[    .    1    .    2]" 2 
       401 1 13 TYR QE  1 25 LYS HD2  . . 5.130 3.788 2.001 5.130 0.000  6 0 "[    .    1    .    2]" 2 
       402 1 13 TYR QE  1 25 LYS HE3  . . 5.290 4.350 2.443 5.251     .  0 0 "[    .    1    .    2]" 2 
       403 1 26 ASP HA  1 29 VAL MG2  . . 3.580 2.681 2.467 3.021     .  0 0 "[    .    1    .    2]" 2 
       404 1 27 GLN HA  1 27 GLN HG2  . . 3.690 3.031 2.446 3.392     .  0 0 "[    .    1    .    2]" 2 
       405 1 22 PHE HA  1 27 GLN HB2  . . 4.980 4.461 4.063 4.724     .  0 0 "[    .    1    .    2]" 2 
       406 1 22 PHE HB3 1 27 GLN HG3  . . 5.090 4.169 3.870 4.634     .  0 0 "[    .    1    .    2]" 2 
       407 1 24 ARG H   1 27 GLN HG3  . . 5.110 3.443 2.600 4.039     .  0 0 "[    .    1    .    2]" 2 
       408 1 29 VAL HA  1 29 VAL MG2  . . 3.030 2.323 2.195 2.453     .  0 0 "[    .    1    .    2]" 2 
       409 1 25 LYS HG2 1 29 VAL MG2  . . 4.160 2.862 2.014 3.398     .  0 0 "[    .    1    .    2]" 2 
       410 1 33 LYS HB3 1 33 LYS QD   . . 3.650 2.375 2.065 2.912     .  0 0 "[    .    1    .    2]" 2 
       411 1 40 GLY HA2 1 41 PRO QD   . . 3.620 2.440 1.958 3.453     .  0 0 "[    .    1    .    2]" 2 
       412 1 40 GLY HA3 1 41 PRO QD   . . 3.620 2.602 1.958 3.461     .  0 0 "[    .    1    .    2]" 2 
       413 1 10 GLU H   1 10 GLU QB   . . 3.640 2.563 2.241 3.339     .  0 0 "[    .    1    .    2]" 2 
       414 1 11 ASN HA  1 12 PRO QG   . . 4.760 3.926 3.857 4.036     .  0 0 "[    .    1    .    2]" 2 
       415 1 11 ASN QD  1 21 VAL MG1  . . 3.960 2.479 1.845 3.956     .  0 0 "[    .    1    .    2]" 2 
       416 1 11 ASN QD  1 21 VAL MG2  . . 4.310 3.572 2.692 4.293     .  0 0 "[    .    1    .    2]" 2 
       417 1 12 PRO QB  1 13 TYR H    . . 3.860 3.568 3.213 3.727     .  0 0 "[    .    1    .    2]" 2 
       418 1 12 PRO QB  1 13 TYR QD   . . 4.650 3.523 3.338 3.726     .  0 0 "[    .    1    .    2]" 2 
       419 1 12 PRO QG  1 13 TYR H    . . 4.080 2.965 2.364 3.289     .  0 0 "[    .    1    .    2]" 2 
       420 1 12 PRO QG  1 13 TYR QD   . . 3.990 2.668 1.995 3.324     .  0 0 "[    .    1    .    2]" 2 
       421 1 12 PRO QG  1 13 TYR QE   . . 3.820 2.759 2.236 3.118     .  0 0 "[    .    1    .    2]" 2 
       422 1 13 TYR H   1 14 GLU QB   . . 5.330 4.229 3.874 4.430     .  0 0 "[    .    1    .    2]" 2 
       423 1 13 TYR QD  1 25 LYS QG   . . 4.560 3.700 2.381 4.511     .  0 0 "[    .    1    .    2]" 2 
       424 1 13 TYR QE  1 25 LYS QG   . . 4.250 3.640 2.486 4.163     .  0 0 "[    .    1    .    2]" 2 
       425 1 13 TYR QE  1 25 LYS QE   . . 4.510 3.807 2.281 4.509     .  0 0 "[    .    1    .    2]" 2 
       426 1 14 GLU H   1 14 GLU QB   . . 3.180 2.535 2.344 2.632     .  0 0 "[    .    1    .    2]" 2 
       427 1 14 GLU H   1 14 GLU QG   . . 4.440 4.098 3.883 4.249     .  0 0 "[    .    1    .    2]" 2 
       428 1 14 GLU QB  1 15 CYS H    . . 4.020 3.844 3.614 4.000     .  0 0 "[    .    1    .    2]" 2 
       429 1 14 GLU QB  1 21 VAL MG1  . . 4.400 3.213 2.637 3.733     .  0 0 "[    .    1    .    2]" 2 
       430 1 14 GLU QB  1 21 VAL MG2  . . 4.680 3.021 2.278 3.890     .  0 0 "[    .    1    .    2]" 2 
       431 1 14 GLU QG  1 15 CYS H    . . 3.640 3.058 2.295 3.609     .  0 0 "[    .    1    .    2]" 2 
       432 1 14 GLU QG  1 19 GLY QA   . . 4.240 3.534 3.282 4.057     .  0 0 "[    .    1    .    2]" 2 
       433 1 14 GLU QG  1 20 LYS H    . . 5.340 4.023 3.428 4.666     .  0 0 "[    .    1    .    2]" 2 
       434 1 14 GLU QG  1 21 VAL MG2  . . 3.600 2.253 1.801 3.398     .  0 0 "[    .    1    .    2]" 2 
       435 1 15 CYS HA  1 32 GLN QE   . . 4.420 3.128 2.459 3.868     .  0 0 "[    .    1    .    2]" 2 
       436 1 15 CYS HB2 1 20 LYS QB   . . 4.190 3.287 2.797 3.668     .  0 0 "[    .    1    .    2]" 2 
       437 1 15 CYS HB3 1 20 LYS QB   . . 4.080 2.603 2.042 3.004     .  0 0 "[    .    1    .    2]" 2 
       438 1 16 CYS QB  1 17 GLU QG   . . 5.340 3.972 3.478 5.069     .  0 0 "[    .    1    .    2]" 2 
       439 1 17 GLU H   1 17 GLU QG   . . 3.760 2.644 2.006 3.298     .  0 0 "[    .    1    .    2]" 2 
       440 1 17 GLU QB  1 35 HIS QB   . . 4.820 3.082 2.521 3.503     .  0 0 "[    .    1    .    2]" 2 
       441 1 17 GLU QG  1 18 CYS H    . . 5.260 4.080 3.777 4.517     .  0 0 "[    .    1    .    2]" 2 
       442 1 17 GLU QG  1 35 HIS QB   . . 4.620 2.762 1.953 4.020     .  0 0 "[    .    1    .    2]" 2 
       443 1 18 CYS H   1 19 GLY QA   . . 4.330 3.949 3.755 4.097     .  0 0 "[    .    1    .    2]" 2 
       444 1 20 LYS H   1 20 LYS QB   . . 3.100 2.411 2.182 2.694     .  0 0 "[    .    1    .    2]" 2 
       445 1 20 LYS H   1 20 LYS QG   . . 4.000 3.507 2.945 4.003 0.003 19 0 "[    .    1    .    2]" 2 
       446 1 20 LYS HA  1 20 LYS QG   . . 3.250 2.324 2.173 2.531     .  0 0 "[    .    1    .    2]" 2 
       447 1 20 LYS QB  1 20 LYS QD   . . 3.410 2.151 2.050 2.255     .  0 0 "[    .    1    .    2]" 2 
       448 1 20 LYS QB  1 21 VAL H    . . 3.500 2.996 2.016 3.459     .  0 0 "[    .    1    .    2]" 2 
       449 1 20 LYS QB  1 22 PHE HZ   . . 3.680 3.249 2.669 3.596     .  0 0 "[    .    1    .    2]" 2 
       450 1 20 LYS QG  1 21 VAL H    . . 4.440 3.351 1.903 4.433     .  0 0 "[    .    1    .    2]" 2 
       451 1 22 PHE QD  1 27 GLN QG   . . 4.780 3.741 3.298 4.013     .  0 0 "[    .    1    .    2]" 2 
       452 1 23 SER QB  1 24 ARG H    . . 3.970 2.767 2.371 3.745     .  0 0 "[    .    1    .    2]" 2 
       453 1 24 ARG H   1 27 GLN QG   . . 4.470 3.005 2.580 3.459     .  0 0 "[    .    1    .    2]" 2 
       454 1 24 ARG HB2 1 27 GLN QG   . . 3.530 2.358 2.138 2.575     .  0 0 "[    .    1    .    2]" 2 
       455 1 24 ARG HB2 1 27 GLN QE   . . 4.250 3.310 2.094 4.249     .  0 0 "[    .    1    .    2]" 2 
       456 1 24 ARG HB3 1 27 GLN QG   . . 4.470 3.914 3.701 4.127     .  0 0 "[    .    1    .    2]" 2 
       457 1 24 ARG QG  1 27 GLN QG   . . 4.120 3.921 3.597 4.090     .  0 0 "[    .    1    .    2]" 2 
       458 1 24 ARG QG  1 27 GLN QE   . . 4.910 4.308 2.588 4.845     .  0 0 "[    .    1    .    2]" 2 
       459 1 24 ARG QD  1 27 GLN QE   . . 4.910 3.352 2.526 4.739     .  0 0 "[    .    1    .    2]" 2 
       460 1 25 LYS H   1 25 LYS QG   . . 4.650 3.989 3.787 4.080     .  0 0 "[    .    1    .    2]" 2 
       461 1 25 LYS HA  1 25 LYS QG   . . 3.570 2.609 2.219 3.073     .  0 0 "[    .    1    .    2]" 2 
       462 1 25 LYS HA  1 25 LYS QD   . . 3.970 2.975 1.994 3.945     .  0 0 "[    .    1    .    2]" 2 
       463 1 25 LYS QG  1 26 ASP H    . . 4.450 3.557 3.118 3.961     .  0 0 "[    .    1    .    2]" 2 
       464 1 25 LYS QG  1 26 ASP HA   . . 4.590 3.758 3.249 4.356     .  0 0 "[    .    1    .    2]" 2 
       465 1 25 LYS QG  1 29 VAL HB   . . 4.860 4.462 4.064 4.855     .  0 0 "[    .    1    .    2]" 2 
       466 1 25 LYS QG  1 29 VAL MG2  . . 3.530 2.191 1.971 2.450     .  0 0 "[    .    1    .    2]" 2 
       467 1 25 LYS QE  1 29 VAL MG2  . . 3.950 3.465 2.805 3.946     .  0 0 "[    .    1    .    2]" 2 
       468 1 26 ASP H   1 26 ASP QB   . . 3.450 2.388 2.146 2.841     .  0 0 "[    .    1    .    2]" 2 
       469 1 26 ASP HA  1 26 ASP QB   . . 2.620 2.365 2.169 2.483     .  0 0 "[    .    1    .    2]" 2 
       470 1 26 ASP QB  1 27 GLN H    . . 3.970 2.398 2.088 3.292     .  0 0 "[    .    1    .    2]" 2 
       471 1 27 GLN H   1 27 GLN QG   . . 3.030 2.108 1.902 2.238     .  0 0 "[    .    1    .    2]" 2 
       472 1 28 LEU HG  1 32 GLN QE   . . 4.260 2.701 1.928 3.201     .  0 0 "[    .    1    .    2]" 2 
       473 1 28 LEU MD2 1 32 GLN QE   . . 4.750 2.005 1.773 2.238     .  0 0 "[    .    1    .    2]" 2 
       474 1 29 VAL HA  1 32 GLN QE   . . 5.340 4.628 3.746 5.320     .  0 0 "[    .    1    .    2]" 2 
       475 1 29 VAL MG1 1 33 LYS QG   . . 4.200 2.958 2.135 3.572     .  0 0 "[    .    1    .    2]" 2 
       476 1 31 HIS HD2 1 32 GLN QE   . . 5.340 4.656 4.212 5.176     .  0 0 "[    .    1    .    2]" 2 
       477 1 32 GLN HA  1 35 HIS QB   . . 4.340 3.083 2.227 3.866     .  0 0 "[    .    1    .    2]" 2 
       478 1 32 GLN QE  1 32 GLN HG2  . . 3.460 2.482 2.108 3.122     .  0 0 "[    .    1    .    2]" 2 
       479 1 33 LYS H   1 33 LYS QG   . . 3.200 2.367 1.942 2.807     .  0 0 "[    .    1    .    2]" 2 
       480 1 33 LYS HA  1 33 LYS QG   . . 3.260 2.432 2.178 2.974     .  0 0 "[    .    1    .    2]" 2 
       481 1 35 HIS H   1 35 HIS QB   . . 3.080 2.472 2.251 2.583     .  0 0 "[    .    1    .    2]" 2 
       482 1 35 HIS QB  1 35 HIS HD2  . . 3.310 2.637 2.624 2.684     .  0 0 "[    .    1    .    2]" 2 
    stop_

save_



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