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
507518 2emv 10224 cing 4-filtered-FRED Wattos check violation distance


data_2emv


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                    42
    _Distance_constraint_stats_list.Viol_total                    0.946
    _Distance_constraint_stats_list.Viol_max                      0.004
    _Distance_constraint_stats_list.Viol_rms                      0.0006
    _Distance_constraint_stats_list.Viol_average_all_restraints   0.0002
    _Distance_constraint_stats_list.Viol_average_violations_only  0.0011
    _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 0.017 0.002  6 0 "[    .    1    .    2]" 
       1 18 CYS 0.015 0.004 18 0 "[    .    1    .    2]" 
       1 31 HIS 0.000 0.000 18 0 "[    .    1    .    2]" 
       1 35 HIS 0.015 0.003 18 0 "[    .    1    .    2]" 
       2  1 ZN  0.047 0.004 18 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  . 2.330 2.370 2.359 2.329 2.372 0.002  6 0 "[    .    1    .    2]" 1 
        2 1 18 CYS SG  2  1 ZN  ZN  . 2.330 2.370 2.340 2.327 2.370 0.003  3 0 "[    .    1    .    2]" 1 
        3 1 31 HIS NE2 2  1 ZN  ZN  . 2.330 2.370 2.347 2.330 2.370 0.000 18 0 "[    .    1    .    2]" 1 
        4 1 35 HIS NE2 2  1 ZN  ZN  . 2.330 2.370 2.332 2.327 2.364 0.003 18 0 "[    .    1    .    2]" 1 
        5 1 15 CYS CB  2  1 ZN  ZN  . 3.250 3.510 3.255 3.248 3.332 0.002  9 0 "[    .    1    .    2]" 1 
        6 1 18 CYS CB  2  1 ZN  ZN  . 3.250 3.510 3.498 3.448 3.514 0.004 18 0 "[    .    1    .    2]" 1 
        7 1 15 CYS SG  1 18 CYS SG  . 3.200 4.000 3.861 3.663 3.984     .  0 0 "[    .    1    .    2]" 1 
        8 1 15 CYS SG  1 31 HIS NE2 . 3.200 4.000 3.869 3.567 3.992     .  0 0 "[    .    1    .    2]" 1 
        9 1 15 CYS SG  1 35 HIS NE2 . 3.200 4.000 3.895 3.643 3.994     .  0 0 "[    .    1    .    2]" 1 
       10 1 18 CYS SG  1 31 HIS NE2 . 3.200 4.000 3.645 3.366 3.877     .  0 0 "[    .    1    .    2]" 1 
       11 1 18 CYS SG  1 35 HIS NE2 . 3.200 4.000 3.883 3.807 3.980     .  0 0 "[    .    1    .    2]" 1 
       12 1 31 HIS NE2 1 35 HIS NE2 . 3.200 4.000 3.775 3.560 3.962     .  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              700
    _Distance_constraint_stats_list.Viol_count                    323
    _Distance_constraint_stats_list.Viol_total                    68.344
    _Distance_constraint_stats_list.Viol_max                      0.098
    _Distance_constraint_stats_list.Viol_rms                      0.0025
    _Distance_constraint_stats_list.Viol_average_all_restraints   0.0002
    _Distance_constraint_stats_list.Viol_average_violations_only  0.0106
    _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  8 THR 0.000 0.000  . 0 "[    .    1    .    2]" 
       1  9 ARG 0.004 0.004  9 0 "[    .    1    .    2]" 
       1 10 GLU 0.013 0.007 19 0 "[    .    1    .    2]" 
       1 11 LYS 0.122 0.012  9 0 "[    .    1    .    2]" 
       1 12 PRO 0.042 0.009  3 0 "[    .    1    .    2]" 
       1 13 TYR 0.484 0.035 19 0 "[    .    1    .    2]" 
       1 14 GLU 1.367 0.059 18 0 "[    .    1    .    2]" 
       1 15 CYS 0.138 0.015 11 0 "[    .    1    .    2]" 
       1 16 SER 0.000 0.000  . 0 "[    .    1    .    2]" 
       1 17 GLU 0.244 0.018 18 0 "[    .    1    .    2]" 
       1 18 CYS 0.203 0.018 18 0 "[    .    1    .    2]" 
       1 19 GLY 0.812 0.059 18 0 "[    .    1    .    2]" 
       1 20 LYS 0.231 0.098 19 0 "[    .    1    .    2]" 
       1 21 ALA 0.623 0.047 10 0 "[    .    1    .    2]" 
       1 22 PHE 0.655 0.098 19 0 "[    .    1    .    2]" 
       1 23 ILE 0.298 0.044 14 0 "[    .    1    .    2]" 
       1 24 ARG 0.224 0.044 14 0 "[    .    1    .    2]" 
       1 25 ASN 0.037 0.010 17 0 "[    .    1    .    2]" 
       1 26 SER 0.010 0.010 17 0 "[    .    1    .    2]" 
       1 27 GLN 0.179 0.020 14 0 "[    .    1    .    2]" 
       1 28 LEU 0.178 0.024  1 0 "[    .    1    .    2]" 
       1 29 ILE 0.165 0.021 17 0 "[    .    1    .    2]" 
       1 30 VAL 0.014 0.005  3 0 "[    .    1    .    2]" 
       1 31 HIS 0.060 0.014  5 0 "[    .    1    .    2]" 
       1 32 GLN 0.063 0.010 20 0 "[    .    1    .    2]" 
       1 33 ARG 0.063 0.029  9 0 "[    .    1    .    2]" 
       1 34 THR 0.047 0.014  5 0 "[    .    1    .    2]" 
       1 35 HIS 0.078 0.009  3 0 "[    .    1    .    2]" 
       1 36 SER 0.000 0.000  . 0 "[    .    1    .    2]" 
       1 37 GLY 0.000 0.000  . 0 "[    .    1    .    2]" 
       1 38 GLU 0.000 0.000  . 0 "[    .    1    .    2]" 
       1 39 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 32 GLN HB3  1 32 GLN HE22 . . 4.750 4.157 4.006 4.305     .  0 0 "[    .    1    .    2]" 2 
         2 1 25 ASN HD22 1 29 ILE MG   . . 4.990 4.880 4.730 4.984     .  0 0 "[    .    1    .    2]" 2 
         3 1 15 CYS HA   1 32 GLN HE22 . . 4.600 4.080 3.474 4.600 0.000  5 0 "[    .    1    .    2]" 2 
         4 1 15 CYS HA   1 32 GLN HE21 . . 4.600 3.039 2.547 3.537     .  0 0 "[    .    1    .    2]" 2 
         5 1 27 GLN HA   1 27 GLN HE21 . . 5.500 4.796 4.237 5.014     .  0 0 "[    .    1    .    2]" 2 
         6 1 25 ASN HD21 1 26 SER HA   . . 4.780 3.889 3.684 4.205     .  0 0 "[    .    1    .    2]" 2 
         7 1 25 ASN HD22 1 26 SER HA   . . 5.500 5.309 5.151 5.510 0.010 17 0 "[    .    1    .    2]" 2 
         8 1 25 ASN HA   1 25 ASN HD21 . . 4.340 2.338 2.085 2.563     .  0 0 "[    .    1    .    2]" 2 
         9 1 25 ASN HB3  1 25 ASN HD21 . . 3.240 2.847 2.739 2.963     .  0 0 "[    .    1    .    2]" 2 
        10 1 25 ASN HB3  1 25 ASN HD22 . . 3.900 3.744 3.695 3.799     .  0 0 "[    .    1    .    2]" 2 
        11 1 38 GLU H    1 38 GLU QG   . . 4.160 3.405 1.885 4.156     .  0 0 "[    .    1    .    2]" 2 
        12 1 32 GLN HB3  1 32 GLN HE21 . . 4.750 3.672 3.388 4.036     .  0 0 "[    .    1    .    2]" 2 
        13 1 25 ASN HD21 1 29 ILE HB   . . 5.070 4.106 4.015 4.246     .  0 0 "[    .    1    .    2]" 2 
        14 1 28 LEU HG   1 32 GLN HE22 . . 4.530 4.332 3.901 4.526     .  0 0 "[    .    1    .    2]" 2 
        15 1 28 LEU HG   1 32 GLN HE21 . . 4.530 4.238 3.680 4.505     .  0 0 "[    .    1    .    2]" 2 
        16 1 25 ASN HD22 1 29 ILE HG13 . . 4.320 2.505 2.268 2.694     .  0 0 "[    .    1    .    2]" 2 
        17 1 25 ASN HD21 1 29 ILE HG13 . . 4.320 1.938 1.894 2.019     .  0 0 "[    .    1    .    2]" 2 
        18 1 25 ASN HD22 1 29 ILE HG12 . . 4.600 3.161 3.030 3.322     .  0 0 "[    .    1    .    2]" 2 
        19 1 25 ASN HD21 1 28 LEU MD2  . . 4.740 3.490 3.166 3.722     .  0 0 "[    .    1    .    2]" 2 
        20 1 25 ASN HD22 1 28 LEU MD2  . . 4.520 3.127 2.778 3.451     .  0 0 "[    .    1    .    2]" 2 
        21 1 25 ASN HD21 1 29 ILE MG   . . 5.290 4.726 4.657 4.812     .  0 0 "[    .    1    .    2]" 2 
        22 1 25 ASN HD21 1 29 ILE MD   . . 3.600 2.495 2.164 2.797     .  0 0 "[    .    1    .    2]" 2 
        23 1 25 ASN HD22 1 29 ILE MD   . . 3.580 2.857 2.642 3.074     .  0 0 "[    .    1    .    2]" 2 
        24 1 27 GLN HA   1 27 GLN HE22 . . 5.500 5.161 4.991 5.520 0.020 14 0 "[    .    1    .    2]" 2 
        25 1 25 ASN HA   1 25 ASN HD22 . . 4.740 3.458 3.350 3.556     .  0 0 "[    .    1    .    2]" 2 
        26 1 24 ARG QG   1 27 GLN HE22 . . 4.890 4.811 4.581 4.891 0.001  4 0 "[    .    1    .    2]" 2 
        27 1 24 ARG QG   1 27 GLN HE21 . . 4.890 3.791 3.156 4.600     .  0 0 "[    .    1    .    2]" 2 
        28 1 25 ASN HD21 1 29 ILE HG12 . . 4.830 3.414 3.330 3.538     .  0 0 "[    .    1    .    2]" 2 
        29 1 23 ILE MD   1 27 GLN HE22 . . 5.270 4.490 3.411 5.273 0.003 10 0 "[    .    1    .    2]" 2 
        30 1 10 GLU H    1 11 LYS H    . . 3.820 2.516 1.920 3.294     .  0 0 "[    .    1    .    2]" 2 
        31 1  9 ARG HA   1 11 LYS H    . . 4.070 3.779 2.956 4.074 0.004  9 0 "[    .    1    .    2]" 2 
        32 1 11 LYS H    1 12 PRO QD   . . 4.490 4.285 4.171 4.379     .  0 0 "[    .    1    .    2]" 2 
        33 1 10 GLU HG2  1 11 LYS H    . . 5.500 4.399 2.776 5.185     .  0 0 "[    .    1    .    2]" 2 
        34 1 10 GLU HG3  1 11 LYS H    . . 5.500 4.505 2.106 5.503 0.003 13 0 "[    .    1    .    2]" 2 
        35 1 10 GLU HB2  1 11 LYS H    . . 4.690 3.665 2.477 4.577     .  0 0 "[    .    1    .    2]" 2 
        36 1 11 LYS H    1 11 LYS HB2  . . 2.980 2.269 2.164 2.625     .  0 0 "[    .    1    .    2]" 2 
        37 1 11 LYS H    1 11 LYS HB3  . . 3.640 3.525 3.470 3.651 0.011  3 0 "[    .    1    .    2]" 2 
        38 1 11 LYS H    1 21 ALA MB   . . 3.700 3.225 2.649 3.524     .  0 0 "[    .    1    .    2]" 2 
        39 1 23 ILE MD   1 27 GLN HE21 . . 5.270 4.183 3.231 5.236     .  0 0 "[    .    1    .    2]" 2 
        40 1 32 GLN H    1 34 THR H    . . 4.450 4.364 4.267 4.447     .  0 0 "[    .    1    .    2]" 2 
        41 1 32 GLN H    1 35 HIS HD2  . . 5.230 4.994 4.864 5.146     .  0 0 "[    .    1    .    2]" 2 
        42 1 32 GLN H    1 32 GLN HA   . . 2.930 2.857 2.771 2.902     .  0 0 "[    .    1    .    2]" 2 
        43 1 30 VAL HA   1 32 GLN H    . . 4.550 4.180 3.951 4.554 0.004  5 0 "[    .    1    .    2]" 2 
        44 1 28 LEU HA   1 32 GLN H    . . 4.630 4.513 4.243 4.639 0.009  1 0 "[    .    1    .    2]" 2 
        45 1 31 HIS HB3  1 32 GLN H    . . 3.140 2.970 2.607 3.150 0.010 20 0 "[    .    1    .    2]" 2 
        46 1 32 GLN H    1 32 GLN HB2  . . 2.860 2.414 2.349 2.514     .  0 0 "[    .    1    .    2]" 2 
        47 1 32 GLN H    1 32 GLN HB3  . . 3.650 3.596 3.580 3.615     .  0 0 "[    .    1    .    2]" 2 
        48 1 32 GLN H    1 33 ARG HG3  . . 4.240 3.958 3.663 4.240 0.000  3 0 "[    .    1    .    2]" 2 
        49 1 28 LEU HG   1 32 GLN H    . . 4.640 4.399 4.171 4.573     .  0 0 "[    .    1    .    2]" 2 
        50 1 28 LEU MD1  1 32 GLN H    . . 3.890 3.677 3.489 3.890 0.000  6 0 "[    .    1    .    2]" 2 
        51 1 29 ILE MG   1 32 GLN H    . . 4.750 4.201 3.983 4.508     .  0 0 "[    .    1    .    2]" 2 
        52 1 37 GLY H    1 38 GLU H    . . 5.200 3.463 2.175 4.631     .  0 0 "[    .    1    .    2]" 2 
        53 1 39 SER QB   1 40 GLY H    . . 4.990 3.403 2.320 4.049     .  0 0 "[    .    1    .    2]" 2 
        54 1 16 SER H    1 28 LEU MD2  . . 5.500 3.864 3.416 4.109     .  0 0 "[    .    1    .    2]" 2 
        55 1 16 SER H    1 28 LEU MD1  . . 5.500 3.451 3.167 3.709     .  0 0 "[    .    1    .    2]" 2 
        56 1 31 HIS H    1 32 GLN H    . . 3.030 2.480 2.362 2.629     .  0 0 "[    .    1    .    2]" 2 
        57 1 22 PHE HZ   1 31 HIS H    . . 5.070 4.556 4.316 4.798     .  0 0 "[    .    1    .    2]" 2 
        58 1 27 GLN HA   1 31 HIS H    . . 4.980 4.816 4.538 4.963     .  0 0 "[    .    1    .    2]" 2 
        59 1 29 ILE HA   1 31 HIS H    . . 4.710 4.214 4.130 4.303     .  0 0 "[    .    1    .    2]" 2 
        60 1 28 LEU HA   1 31 HIS H    . . 3.580 3.417 3.305 3.495     .  0 0 "[    .    1    .    2]" 2 
        61 1 31 HIS H    1 31 HIS HB3  . . 2.670 2.383 2.355 2.420     .  0 0 "[    .    1    .    2]" 2 
        62 1 31 HIS H    1 31 HIS HB2  . . 2.790 2.743 2.671 2.788     .  0 0 "[    .    1    .    2]" 2 
        63 1 31 HIS H    1 32 GLN HB2  . . 4.790 4.614 4.487 4.797 0.007  3 0 "[    .    1    .    2]" 2 
        64 1 28 LEU HB3  1 31 HIS H    . . 5.500 5.459 5.377 5.504 0.004  5 0 "[    .    1    .    2]" 2 
        65 1 30 VAL HB   1 31 HIS H    . . 2.940 2.708 2.631 2.811     .  0 0 "[    .    1    .    2]" 2 
        66 1 29 ILE HB   1 31 HIS H    . . 4.960 4.839 4.686 4.902     .  0 0 "[    .    1    .    2]" 2 
        67 1 31 HIS H    1 34 THR MG   . . 5.450 5.333 5.010 5.464 0.014  5 0 "[    .    1    .    2]" 2 
        68 1 27 GLN H    1 30 VAL MG2  . . 4.950 4.576 4.441 4.810     .  0 0 "[    .    1    .    2]" 2 
        69 1 28 LEU MD1  1 31 HIS H    . . 4.510 4.033 3.814 4.272     .  0 0 "[    .    1    .    2]" 2 
        70 1 30 VAL MG2  1 31 HIS H    . . 4.750 3.890 3.832 4.009     .  0 0 "[    .    1    .    2]" 2 
        71 1 30 VAL MG1  1 31 HIS H    . . 3.680 3.515 3.394 3.608     .  0 0 "[    .    1    .    2]" 2 
        72 1 27 GLN H    1 29 ILE H    . . 4.390 4.372 4.298 4.396 0.006  1 0 "[    .    1    .    2]" 2 
        73 1 27 GLN H    1 28 LEU HA   . . 5.320 5.292 5.234 5.335 0.015  3 0 "[    .    1    .    2]" 2 
        74 1 22 PHE HB2  1 27 GLN H    . . 5.280 5.102 4.983 5.241     .  0 0 "[    .    1    .    2]" 2 
        75 1 27 GLN H    1 27 GLN HG3  . . 3.470 2.898 2.233 3.247     .  0 0 "[    .    1    .    2]" 2 
        76 1 27 GLN H    1 27 GLN HG2  . . 3.470 2.263 2.014 2.719     .  0 0 "[    .    1    .    2]" 2 
        77 1 27 GLN H    1 28 LEU HB3  . . 4.840 4.617 4.525 4.734     .  0 0 "[    .    1    .    2]" 2 
        78 1 27 GLN H    1 27 GLN HB2  . . 3.070 2.608 2.553 2.701     .  0 0 "[    .    1    .    2]" 2 
        79 1 24 ARG HB2  1 27 GLN H    . . 3.240 2.936 2.830 3.112     .  0 0 "[    .    1    .    2]" 2 
        80 1 27 GLN H    1 29 ILE HG13 . . 5.500 5.403 5.202 5.506 0.006  5 0 "[    .    1    .    2]" 2 
        81 1 27 GLN H    1 28 LEU HB2  . . 5.460 5.366 5.272 5.453     .  0 0 "[    .    1    .    2]" 2 
        82 1 13 TYR H    1 23 ILE H    . . 5.500 5.407 5.225 5.512 0.012  9 0 "[    .    1    .    2]" 2 
        83 1 29 ILE H    1 31 HIS H    . . 4.440 4.235 4.117 4.303     .  0 0 "[    .    1    .    2]" 2 
        84 1 22 PHE QD   1 23 ILE H    . . 4.210 4.007 3.811 4.237 0.027 19 0 "[    .    1    .    2]" 2 
        85 1 25 ASN HD21 1 29 ILE H    . . 3.200 2.716 2.499 2.864     .  0 0 "[    .    1    .    2]" 2 
        86 1 13 TYR QD   1 23 ILE H    . . 5.090 4.280 4.056 4.425     .  0 0 "[    .    1    .    2]" 2 
        87 1 23 ILE H    1 28 LEU H    . . 5.500 5.479 5.327 5.524 0.024  1 0 "[    .    1    .    2]" 2 
        88 1 12 PRO QD   1 23 ILE H    . . 4.880 4.629 4.334 4.889 0.009  3 0 "[    .    1    .    2]" 2 
        89 1 22 PHE HB3  1 23 ILE H    . . 3.160 2.506 2.243 2.811     .  0 0 "[    .    1    .    2]" 2 
        90 1 13 TYR HB2  1 23 ILE H    . . 4.750 4.519 4.335 4.755 0.005  2 0 "[    .    1    .    2]" 2 
        91 1 22 PHE HB2  1 23 ILE H    . . 3.790 3.552 3.322 3.797 0.007 17 0 "[    .    1    .    2]" 2 
        92 1 23 ILE H    1 27 GLN HB3  . . 5.440 4.246 3.915 4.541     .  0 0 "[    .    1    .    2]" 2 
        93 1 25 ASN HB3  1 29 ILE H    . . 5.500 5.080 4.937 5.155     .  0 0 "[    .    1    .    2]" 2 
        94 1 29 ILE H    1 32 GLN HB2  . . 5.500 5.030 4.726 5.363     .  0 0 "[    .    1    .    2]" 2 
        95 1 23 ILE H    1 23 ILE HB   . . 2.940 2.540 2.463 2.602     .  0 0 "[    .    1    .    2]" 2 
        96 1 27 GLN HB2  1 29 ILE H    . . 5.490 5.154 5.055 5.254     .  0 0 "[    .    1    .    2]" 2 
        97 1 29 ILE H    1 30 VAL HB   . . 5.250 5.154 5.050 5.235     .  0 0 "[    .    1    .    2]" 2 
        98 1 11 LYS QD   1 23 ILE H    . . 4.920 4.683 3.564 4.932 0.012  9 0 "[    .    1    .    2]" 2 
        99 1 23 ILE H    1 23 ILE MD   . . 3.970 2.938 1.842 3.627     .  0 0 "[    .    1    .    2]" 2 
       100 1 29 ILE H    1 32 GLN H    . . 4.790 4.725 4.608 4.786     .  0 0 "[    .    1    .    2]" 2 
       101 1 26 SER HA   1 29 ILE H    . . 4.090 3.828 3.592 4.035     .  0 0 "[    .    1    .    2]" 2 
       102 1 25 ASN HA   1 29 ILE H    . . 4.190 3.964 3.730 4.124     .  0 0 "[    .    1    .    2]" 2 
       103 1 29 ILE H    1 31 HIS HB3  . . 5.400 5.222 5.066 5.315     .  0 0 "[    .    1    .    2]" 2 
       104 1 13 TYR HB3  1 29 ILE H    . . 5.500 5.504 5.482 5.521 0.021 17 0 "[    .    1    .    2]" 2 
       105 1 28 LEU HB3  1 29 ILE H    . . 3.030 2.437 2.360 2.522     .  0 0 "[    .    1    .    2]" 2 
       106 1 29 ILE H    1 29 ILE HB   . . 2.690 2.635 2.586 2.663     .  0 0 "[    .    1    .    2]" 2 
       107 1 29 ILE H    1 29 ILE HG13 . . 2.860 1.946 1.905 2.021     .  0 0 "[    .    1    .    2]" 2 
       108 1 28 LEU HB2  1 29 ILE H    . . 3.950 3.847 3.800 3.905     .  0 0 "[    .    1    .    2]" 2 
       109 1 29 ILE H    1 29 ILE HG12 . . 3.510 3.390 3.309 3.472     .  0 0 "[    .    1    .    2]" 2 
       110 1 28 LEU MD2  1 29 ILE H    . . 4.220 3.854 3.687 4.011     .  0 0 "[    .    1    .    2]" 2 
       111 1 28 LEU MD1  1 29 ILE H    . . 4.610 4.012 3.877 4.164     .  0 0 "[    .    1    .    2]" 2 
       112 1 29 ILE H    1 29 ILE MD   . . 3.590 3.339 3.269 3.460     .  0 0 "[    .    1    .    2]" 2 
       113 1 34 THR H    1 35 HIS HD2  . . 5.220 4.997 4.737 5.186     .  0 0 "[    .    1    .    2]" 2 
       114 1 13 TYR H    1 21 ALA HA   . . 5.210 5.151 5.027 5.237 0.027 13 0 "[    .    1    .    2]" 2 
       115 1 34 THR H    1 34 THR HB   . . 3.720 2.893 2.513 3.629     .  0 0 "[    .    1    .    2]" 2 
       116 1 32 GLN HA   1 34 THR H    . . 4.210 3.967 3.794 4.055     .  0 0 "[    .    1    .    2]" 2 
       117 1 34 THR H    1 35 HIS HB2  . . 4.550 4.460 4.329 4.559 0.009  3 0 "[    .    1    .    2]" 2 
       118 1 32 GLN HB3  1 34 THR H    . . 5.500 5.432 5.283 5.504 0.004 13 0 "[    .    1    .    2]" 2 
       119 1 33 ARG HG2  1 34 THR H    . . 5.000 4.889 4.761 4.959     .  0 0 "[    .    1    .    2]" 2 
       120 1 34 THR H    1 34 THR MG   . . 2.800 2.045 1.930 2.252     .  0 0 "[    .    1    .    2]" 2 
       121 1 13 TYR H    1 22 PHE H    . . 3.570 3.482 3.363 3.561     .  0 0 "[    .    1    .    2]" 2 
       122 1 13 TYR H    1 14 GLU H    . . 4.720 4.548 4.495 4.599     .  0 0 "[    .    1    .    2]" 2 
       123 1 13 TYR H    1 22 PHE QD   . . 5.450 5.162 4.818 5.382     .  0 0 "[    .    1    .    2]" 2 
       124 1 13 TYR H    1 13 TYR QD   . . 3.010 2.429 2.235 2.551     .  0 0 "[    .    1    .    2]" 2 
       125 1 13 TYR H    1 13 TYR QE   . . 4.600 4.307 4.182 4.443     .  0 0 "[    .    1    .    2]" 2 
       126 1 13 TYR H    1 14 GLU HA   . . 5.500 5.410 5.326 5.505 0.005 13 0 "[    .    1    .    2]" 2 
       127 1 12 PRO QD   1 13 TYR H    . . 3.340 2.678 2.612 2.715     .  0 0 "[    .    1    .    2]" 2 
       128 1 13 TYR H    1 22 PHE HB3  . . 5.500 5.513 5.503 5.535 0.035 19 0 "[    .    1    .    2]" 2 
       129 1 13 TYR H    1 13 TYR HB3  . . 3.880 3.607 3.591 3.633     .  0 0 "[    .    1    .    2]" 2 
       130 1 13 TYR H    1 13 TYR HB2  . . 2.890 2.470 2.418 2.506     .  0 0 "[    .    1    .    2]" 2 
       131 1 13 TYR H    1 22 PHE HB2  . . 4.610 4.256 4.189 4.338     .  0 0 "[    .    1    .    2]" 2 
       132 1 32 GLN HB2  1 34 THR H    . . 5.490 5.282 5.073 5.389     .  0 0 "[    .    1    .    2]" 2 
       133 1 12 PRO HB3  1 13 TYR H    . . 4.130 3.928 3.871 4.056     .  0 0 "[    .    1    .    2]" 2 
       134 1 12 PRO HG2  1 13 TYR H    . . 4.140 1.981 1.893 2.200     .  0 0 "[    .    1    .    2]" 2 
       135 1 12 PRO HG3  1 13 TYR H    . . 3.890 3.591 3.524 3.754     .  0 0 "[    .    1    .    2]" 2 
       136 1 12 PRO HB2  1 13 TYR H    . . 3.480 2.966 2.865 3.189     .  0 0 "[    .    1    .    2]" 2 
       137 1 13 TYR H    1 21 ALA MB   . . 5.490 4.910 4.789 5.032     .  0 0 "[    .    1    .    2]" 2 
       138 1 30 VAL H    1 31 HIS H    . . 2.940 2.797 2.737 2.849     .  0 0 "[    .    1    .    2]" 2 
       139 1 29 ILE HB   1 30 VAL H    . . 2.970 2.371 2.228 2.464     .  0 0 "[    .    1    .    2]" 2 
       140 1 30 VAL H    1 30 VAL MG2  . . 2.670 2.136 1.927 2.406     .  0 0 "[    .    1    .    2]" 2 
       141 1 29 ILE MG   1 30 VAL H    . . 3.280 3.216 3.068 3.282 0.002 18 0 "[    .    1    .    2]" 2 
       142 1 30 VAL H    1 32 GLN H    . . 4.350 4.074 3.931 4.327     .  0 0 "[    .    1    .    2]" 2 
       143 1 29 ILE H    1 30 VAL H    . . 3.230 3.019 2.966 3.096     .  0 0 "[    .    1    .    2]" 2 
       144 1 13 TYR H    1 23 ILE HA   . . 5.500 4.056 3.705 4.291     .  0 0 "[    .    1    .    2]" 2 
       145 1 27 GLN HA   1 30 VAL H    . . 3.980 3.914 3.776 3.985 0.005  3 0 "[    .    1    .    2]" 2 
       146 1 30 VAL H    1 30 VAL HA   . . 2.910 2.759 2.741 2.780     .  0 0 "[    .    1    .    2]" 2 
       147 1 28 LEU HB3  1 30 VAL H    . . 5.500 5.142 5.037 5.349     .  0 0 "[    .    1    .    2]" 2 
       148 1 32 GLN HB3  1 35 HIS H    . . 5.500 4.747 4.565 4.891     .  0 0 "[    .    1    .    2]" 2 
       149 1 30 VAL H    1 30 VAL HB   . . 2.670 2.576 2.466 2.625     .  0 0 "[    .    1    .    2]" 2 
       150 1 29 ILE HG13 1 30 VAL H    . . 4.440 4.216 4.159 4.271     .  0 0 "[    .    1    .    2]" 2 
       151 1 29 ILE MD   1 30 VAL H    . . 4.510 4.231 4.097 4.353     .  0 0 "[    .    1    .    2]" 2 
       152 1 34 THR H    1 35 HIS H    . . 2.790 2.550 2.406 2.655     .  0 0 "[    .    1    .    2]" 2 
       153 1 35 HIS H    1 35 HIS HD2  . . 3.590 3.414 3.203 3.567     .  0 0 "[    .    1    .    2]" 2 
       154 1 32 GLN HA   1 35 HIS H    . . 3.250 3.105 2.995 3.255 0.005  3 0 "[    .    1    .    2]" 2 
       155 1 35 HIS H    1 35 HIS HB3  . . 3.620 3.501 3.488 3.526     .  0 0 "[    .    1    .    2]" 2 
       156 1 35 HIS H    1 35 HIS HB2  . . 2.860 2.195 2.180 2.232     .  0 0 "[    .    1    .    2]" 2 
       157 1 34 THR MG   1 35 HIS H    . . 3.840 2.513 1.863 3.794     .  0 0 "[    .    1    .    2]" 2 
       158 1 30 VAL HA   1 33 ARG H    . . 3.870 3.569 3.431 3.761     .  0 0 "[    .    1    .    2]" 2 
       159 1 30 VAL MG2  1 33 ARG H    . . 5.500 5.291 5.164 5.441     .  0 0 "[    .    1    .    2]" 2 
       160 1 32 GLN H    1 33 ARG H    . . 2.970 2.452 2.287 2.722     .  0 0 "[    .    1    .    2]" 2 
       161 1 33 ARG H    1 34 THR H    . . 2.940 2.770 2.609 2.887     .  0 0 "[    .    1    .    2]" 2 
       162 1 31 HIS H    1 33 ARG H    . . 4.210 3.994 3.928 4.073     .  0 0 "[    .    1    .    2]" 2 
       163 1 33 ARG H    1 35 HIS H    . . 4.280 4.184 3.979 4.277     .  0 0 "[    .    1    .    2]" 2 
       164 1 33 ARG H    1 33 ARG HA   . . 2.880 2.770 2.738 2.815     .  0 0 "[    .    1    .    2]" 2 
       165 1 32 GLN HA   1 33 ARG H    . . 3.500 3.455 3.410 3.496     .  0 0 "[    .    1    .    2]" 2 
       166 1 32 GLN HB2  1 33 ARG H    . . 3.510 3.017 2.844 3.187     .  0 0 "[    .    1    .    2]" 2 
       167 1 32 GLN HB3  1 33 ARG H    . . 4.220 3.892 3.774 4.001     .  0 0 "[    .    1    .    2]" 2 
       168 1 33 ARG H    1 33 ARG HG3  . . 2.580 2.257 2.049 2.451     .  0 0 "[    .    1    .    2]" 2 
       169 1 33 ARG H    1 33 ARG HG2  . . 3.190 3.088 2.812 3.201 0.011 14 0 "[    .    1    .    2]" 2 
       170 1 33 ARG H    1 34 THR MG   . . 4.070 3.997 3.818 4.082 0.012  5 0 "[    .    1    .    2]" 2 
       171 1 30 VAL MG1  1 33 ARG H    . . 4.620 4.484 4.315 4.620     .  0 0 "[    .    1    .    2]" 2 
       172 1 15 CYS H    1 22 PHE QE   . . 3.950 3.180 2.235 3.690     .  0 0 "[    .    1    .    2]" 2 
       173 1 15 CYS H    1 19 GLY HA3  . . 5.040 4.885 4.712 4.988     .  0 0 "[    .    1    .    2]" 2 
       174 1 15 CYS H    1 15 CYS HB2  . . 2.850 2.535 2.484 2.634     .  0 0 "[    .    1    .    2]" 2 
       175 1 15 CYS H    1 20 LYS HB3  . . 3.780 3.139 2.927 3.335     .  0 0 "[    .    1    .    2]" 2 
       176 1 15 CYS H    1 28 LEU MD1  . . 3.600 3.122 2.772 3.339     .  0 0 "[    .    1    .    2]" 2 
       177 1 15 CYS H    1 22 PHE QD   . . 4.190 3.946 3.656 4.202 0.012 10 0 "[    .    1    .    2]" 2 
       178 1 15 CYS H    1 21 ALA HA   . . 3.730 3.698 3.621 3.745 0.015 11 0 "[    .    1    .    2]" 2 
       179 1 15 CYS H    1 19 GLY HA2  . . 4.380 3.595 3.446 3.726     .  0 0 "[    .    1    .    2]" 2 
       180 1 15 CYS H    1 15 CYS HB3  . . 2.770 2.586 2.524 2.640     .  0 0 "[    .    1    .    2]" 2 
       181 1 14 GLU HG2  1 15 CYS H    . . 3.790 3.627 3.383 3.743     .  0 0 "[    .    1    .    2]" 2 
       182 1 14 GLU QB   1 15 CYS H    . . 3.340 2.917 2.629 3.064     .  0 0 "[    .    1    .    2]" 2 
       183 1 15 CYS H    1 20 LYS HB2  . . 4.590 4.122 3.917 4.338     .  0 0 "[    .    1    .    2]" 2 
       184 1 11 LYS HA   1 22 PHE H    . . 5.240 4.671 4.462 5.149     .  0 0 "[    .    1    .    2]" 2 
       185 1 13 TYR HA   1 22 PHE H    . . 5.500 4.670 4.473 4.856     .  0 0 "[    .    1    .    2]" 2 
       186 1 21 ALA H    1 22 PHE H    . . 4.590 4.414 4.360 4.453     .  0 0 "[    .    1    .    2]" 2 
       187 1 22 PHE H    1 22 PHE QD   . . 3.060 2.865 2.660 3.055     .  0 0 "[    .    1    .    2]" 2 
       188 1 13 TYR QD   1 22 PHE H    . . 4.600 4.432 4.351 4.528     .  0 0 "[    .    1    .    2]" 2 
       189 1 21 ALA HA   1 22 PHE H    . . 2.520 2.310 2.245 2.374     .  0 0 "[    .    1    .    2]" 2 
       190 1 22 PHE H    1 23 ILE HA   . . 4.950 4.735 4.652 4.811     .  0 0 "[    .    1    .    2]" 2 
       191 1 22 PHE H    1 22 PHE HB3  . . 4.100 3.952 3.906 4.003     .  0 0 "[    .    1    .    2]" 2 
       192 1 13 TYR HB3  1 22 PHE H    . . 4.550 4.165 3.876 4.392     .  0 0 "[    .    1    .    2]" 2 
       193 1 13 TYR HB2  1 22 PHE H    . . 3.570 2.963 2.752 3.130     .  0 0 "[    .    1    .    2]" 2 
       194 1 22 PHE H    1 22 PHE HB2  . . 3.040 2.961 2.864 3.085 0.045 19 0 "[    .    1    .    2]" 2 
       195 1 14 GLU HG3  1 22 PHE H    . . 4.210 3.961 3.843 4.077     .  0 0 "[    .    1    .    2]" 2 
       196 1 12 PRO HG2  1 22 PHE H    . . 5.500 5.084 4.990 5.258     .  0 0 "[    .    1    .    2]" 2 
       197 1 14 GLU QB   1 22 PHE H    . . 5.500 5.312 5.124 5.434     .  0 0 "[    .    1    .    2]" 2 
       198 1 11 LYS HB2  1 22 PHE H    . . 4.390 3.125 2.874 3.289     .  0 0 "[    .    1    .    2]" 2 
       199 1 11 LYS HB3  1 22 PHE H    . . 3.870 2.044 1.896 2.592     .  0 0 "[    .    1    .    2]" 2 
       200 1 21 ALA MB   1 22 PHE H    . . 2.940 2.711 2.596 2.844     .  0 0 "[    .    1    .    2]" 2 
       201 1 12 PRO QD   1 22 PHE H    . . 5.180 4.171 4.065 4.311     .  0 0 "[    .    1    .    2]" 2 
       202 1 15 CYS H    1 28 LEU MD2  . . 5.260 4.148 3.803 4.608     .  0 0 "[    .    1    .    2]" 2 
       203 1 14 GLU HA   1 22 PHE H    . . 5.010 3.723 3.496 3.922     .  0 0 "[    .    1    .    2]" 2 
       204 1 38 GLU HB3  1 39 SER H    . . 5.250 3.785 2.153 4.620     .  0 0 "[    .    1    .    2]" 2 
       205 1 38 GLU HB2  1 39 SER H    . . 5.250 4.086 3.032 4.654     .  0 0 "[    .    1    .    2]" 2 
       206 1 13 TYR QE   1 24 ARG H    . . 4.400 4.367 4.166 4.409 0.009 16 0 "[    .    1    .    2]" 2 
       207 1 13 TYR HB2  1 24 ARG H    . . 4.740 4.468 4.256 4.629     .  0 0 "[    .    1    .    2]" 2 
       208 1 23 ILE MD   1 24 ARG H    . . 4.660 4.131 3.372 4.704 0.044 14 0 "[    .    1    .    2]" 2 
       209 1 23 ILE H    1 24 ARG H    . . 2.960 2.311 2.169 2.492     .  0 0 "[    .    1    .    2]" 2 
       210 1 21 ALA H    1 22 PHE QD   . . 4.330 4.077 3.914 4.319     .  0 0 "[    .    1    .    2]" 2 
       211 1 13 TYR QD   1 24 ARG H    . . 4.050 3.586 3.429 3.681     .  0 0 "[    .    1    .    2]" 2 
       212 1 24 ARG H    1 27 GLN H    . . 4.230 3.939 3.807 4.029     .  0 0 "[    .    1    .    2]" 2 
       213 1 22 PHE HB3  1 24 ARG H    . . 3.080 3.003 2.866 3.090 0.010 14 0 "[    .    1    .    2]" 2 
       214 1 22 PHE HB2  1 24 ARG H    . . 3.880 3.836 3.683 3.890 0.010 11 0 "[    .    1    .    2]" 2 
       215 1 24 ARG H    1 27 GLN HG3  . . 4.040 2.299 2.178 2.417     .  0 0 "[    .    1    .    2]" 2 
       216 1 24 ARG H    1 27 GLN HG2  . . 4.040 3.699 3.429 4.054 0.014 17 0 "[    .    1    .    2]" 2 
       217 1 23 ILE HB   1 24 ARG H    . . 3.230 2.682 2.550 2.859     .  0 0 "[    .    1    .    2]" 2 
       218 1 24 ARG H    1 27 GLN HB2  . . 3.630 2.870 2.619 3.167     .  0 0 "[    .    1    .    2]" 2 
       219 1 24 ARG H    1 24 ARG HB2  . . 3.110 2.714 2.626 2.795     .  0 0 "[    .    1    .    2]" 2 
       220 1 24 ARG H    1 24 ARG QG   . . 3.370 2.814 2.645 2.966     .  0 0 "[    .    1    .    2]" 2 
       221 1 20 LYS HG3  1 21 ALA H    . . 3.500 2.379 1.870 3.485     .  0 0 "[    .    1    .    2]" 2 
       222 1 13 TYR QD   1 14 GLU H    . . 4.180 4.057 3.845 4.159     .  0 0 "[    .    1    .    2]" 2 
       223 1 14 GLU H    1 15 CYS H    . . 4.470 4.398 4.327 4.460     .  0 0 "[    .    1    .    2]" 2 
       224 1 14 GLU H    1 21 ALA HA   . . 4.720 4.650 4.596 4.701     .  0 0 "[    .    1    .    2]" 2 
       225 1 13 TYR HA   1 14 GLU H    . . 2.500 2.168 2.145 2.223     .  0 0 "[    .    1    .    2]" 2 
       226 1 13 TYR HB3  1 14 GLU H    . . 3.660 3.195 2.936 3.349     .  0 0 "[    .    1    .    2]" 2 
       227 1 13 TYR HB2  1 14 GLU H    . . 4.230 4.149 3.995 4.239 0.009 11 0 "[    .    1    .    2]" 2 
       228 1 14 GLU H    1 14 GLU HG3  . . 4.140 3.839 3.775 3.900     .  0 0 "[    .    1    .    2]" 2 
       229 1 14 GLU H    1 14 GLU QB   . . 2.830 2.530 2.458 2.624     .  0 0 "[    .    1    .    2]" 2 
       230 1 14 GLU H    1 21 ALA MB   . . 5.500 5.514 5.435 5.547 0.047 19 0 "[    .    1    .    2]" 2 
       231 1 14 GLU H    1 28 LEU MD2  . . 3.410 2.812 2.522 3.193     .  0 0 "[    .    1    .    2]" 2 
       232 1 15 CYS H    1 21 ALA H    . . 4.840 4.515 4.408 4.685     .  0 0 "[    .    1    .    2]" 2 
       233 1 21 ALA H    1 22 PHE HZ   . . 5.190 4.705 4.504 4.865     .  0 0 "[    .    1    .    2]" 2 
       234 1 15 CYS H    1 18 CYS H    . . 5.400 5.072 4.989 5.168     .  0 0 "[    .    1    .    2]" 2 
       235 1 21 ALA H    1 22 PHE QE   . . 4.680 3.779 3.624 3.948     .  0 0 "[    .    1    .    2]" 2 
       236 1 18 CYS H    1 35 HIS HD2  . . 4.960 4.905 4.632 4.964 0.004 18 0 "[    .    1    .    2]" 2 
       237 1 14 GLU HA   1 21 ALA H    . . 4.470 4.454 4.383 4.517 0.047 10 0 "[    .    1    .    2]" 2 
       238 1 15 CYS HA   1 18 CYS H    . . 4.750 4.733 4.686 4.763 0.013 20 0 "[    .    1    .    2]" 2 
       239 1 20 LYS HA   1 21 ALA H    . . 2.700 2.581 2.412 2.655     .  0 0 "[    .    1    .    2]" 2 
       240 1 20 LYS HG2  1 21 ALA H    . . 3.500 2.036 1.868 3.311     .  0 0 "[    .    1    .    2]" 2 
       241 1 21 ALA H    1 21 ALA MB   . . 2.750 2.603 2.538 2.657     .  0 0 "[    .    1    .    2]" 2 
       242 1 17 GLU H    1 18 CYS H    . . 2.760 2.175 1.963 2.503     .  0 0 "[    .    1    .    2]" 2 
       243 1 18 CYS H    1 19 GLY HA2  . . 4.420 4.197 4.073 4.306     .  0 0 "[    .    1    .    2]" 2 
       244 1 15 CYS HB3  1 18 CYS H    . . 3.090 2.712 2.621 2.792     .  0 0 "[    .    1    .    2]" 2 
       245 1 18 CYS H    1 18 CYS HB3  . . 3.300 3.090 3.006 3.209     .  0 0 "[    .    1    .    2]" 2 
       246 1 17 GLU HG3  1 18 CYS H    . . 4.540 4.430 3.954 4.530     .  0 0 "[    .    1    .    2]" 2 
       247 1 17 GLU HG2  1 18 CYS H    . . 4.540 4.105 3.929 4.550 0.010  3 0 "[    .    1    .    2]" 2 
       248 1 17 GLU QB   1 18 CYS H    . . 2.830 2.404 2.184 2.564     .  0 0 "[    .    1    .    2]" 2 
       249 1 35 HIS H    1 36 SER H    . . 3.520 2.605 2.490 2.664     .  0 0 "[    .    1    .    2]" 2 
       250 1 33 ARG HA   1 36 SER H    . . 4.560 3.615 3.462 4.147     .  0 0 "[    .    1    .    2]" 2 
       251 1 35 HIS HB3  1 36 SER H    . . 4.420 3.434 3.303 4.175     .  0 0 "[    .    1    .    2]" 2 
       252 1 35 HIS HB2  1 36 SER H    . . 4.260 2.933 2.794 3.850     .  0 0 "[    .    1    .    2]" 2 
       253 1  8 THR HB   1  9 ARG H    . . 4.660 3.947 2.528 4.479     .  0 0 "[    .    1    .    2]" 2 
       254 1  9 ARG H    1  9 ARG QG   . . 4.760 2.814 1.942 4.149     .  0 0 "[    .    1    .    2]" 2 
       255 1 17 GLU H    1 18 CYS HA   . . 5.290 4.767 4.546 5.016     .  0 0 "[    .    1    .    2]" 2 
       256 1 16 SER H    1 17 GLU H    . . 4.000 2.702 2.540 2.904     .  0 0 "[    .    1    .    2]" 2 
       257 1 15 CYS H    1 20 LYS H    . . 3.820 3.187 3.052 3.367     .  0 0 "[    .    1    .    2]" 2 
       258 1 19 GLY H    1 20 LYS H    . . 3.280 1.942 1.863 2.004     .  0 0 "[    .    1    .    2]" 2 
       259 1 20 LYS H    1 22 PHE QE   . . 4.670 4.464 4.147 4.683 0.013  3 0 "[    .    1    .    2]" 2 
       260 1 17 GLU H    1 35 HIS HD2  . . 5.490 5.183 4.859 5.398     .  0 0 "[    .    1    .    2]" 2 
       261 1 18 CYS HA   1 20 LYS H    . . 4.860 4.851 4.795 4.878 0.018 18 0 "[    .    1    .    2]" 2 
       262 1 15 CYS HA   1 17 GLU H    . . 3.870 3.550 3.407 3.751     .  0 0 "[    .    1    .    2]" 2 
       263 1 15 CYS HA   1 20 LYS H    . . 4.920 4.836 4.719 4.930 0.010 18 0 "[    .    1    .    2]" 2 
       264 1 17 GLU H    1 17 GLU HA   . . 2.930 2.939 2.911 2.948 0.018 18 0 "[    .    1    .    2]" 2 
       265 1 16 SER HB2  1 17 GLU H    . . 4.980 4.314 3.822 4.538     .  0 0 "[    .    1    .    2]" 2 
       266 1 16 SER HB3  1 17 GLU H    . . 4.980 4.047 3.508 4.544     .  0 0 "[    .    1    .    2]" 2 
       267 1 20 LYS H    1 20 LYS HA   . . 2.930 2.752 2.711 2.786     .  0 0 "[    .    1    .    2]" 2 
       268 1 17 GLU H    1 19 GLY HA2  . . 5.050 4.653 4.419 4.815     .  0 0 "[    .    1    .    2]" 2 
       269 1 15 CYS HB3  1 17 GLU H    . . 4.030 3.207 3.102 3.363     .  0 0 "[    .    1    .    2]" 2 
       270 1 15 CYS HB3  1 20 LYS H    . . 2.970 2.004 1.918 2.089     .  0 0 "[    .    1    .    2]" 2 
       271 1 15 CYS HB2  1 20 LYS H    . . 3.410 3.159 2.967 3.335     .  0 0 "[    .    1    .    2]" 2 
       272 1 15 CYS HB2  1 17 GLU H    . . 4.470 4.220 4.179 4.281     .  0 0 "[    .    1    .    2]" 2 
       273 1 17 GLU H    1 17 GLU HG3  . . 3.700 3.578 2.881 3.706 0.006 18 0 "[    .    1    .    2]" 2 
       274 1 17 GLU H    1 17 GLU HG2  . . 3.700 2.577 2.395 3.363     .  0 0 "[    .    1    .    2]" 2 
       275 1 17 GLU H    1 17 GLU QB   . . 2.760 2.614 2.482 2.768 0.008 11 0 "[    .    1    .    2]" 2 
       276 1 20 LYS H    1 20 LYS HB2  . . 2.660 2.202 2.124 2.289     .  0 0 "[    .    1    .    2]" 2 
       277 1 20 LYS H    1 20 LYS HB3  . . 3.130 2.916 2.791 3.049     .  0 0 "[    .    1    .    2]" 2 
       278 1 20 LYS H    1 20 LYS HG3  . . 4.670 4.190 4.004 4.352     .  0 0 "[    .    1    .    2]" 2 
       279 1 20 LYS H    1 21 ALA H    . . 4.740 4.593 4.546 4.648     .  0 0 "[    .    1    .    2]" 2 
       280 1 19 GLY H    1 20 LYS HB3  . . 4.930 4.509 4.332 4.755     .  0 0 "[    .    1    .    2]" 2 
       281 1 15 CYS H    1 19 GLY H    . . 4.130 3.736 3.691 3.798     .  0 0 "[    .    1    .    2]" 2 
       282 1 17 GLU H    1 19 GLY H    . . 3.570 3.250 2.993 3.501     .  0 0 "[    .    1    .    2]" 2 
       283 1 28 LEU H    1 29 ILE H    . . 2.910 2.825 2.712 2.924 0.014 17 0 "[    .    1    .    2]" 2 
       284 1 18 CYS H    1 19 GLY H    . . 2.510 1.985 1.906 2.069     .  0 0 "[    .    1    .    2]" 2 
       285 1 25 ASN HD21 1 28 LEU H    . . 3.930 3.877 3.777 3.935 0.005  3 0 "[    .    1    .    2]" 2 
       286 1 27 GLN H    1 28 LEU H    . . 2.830 2.695 2.610 2.743     .  0 0 "[    .    1    .    2]" 2 
       287 1 15 CYS HA   1 19 GLY H    . . 4.730 4.519 4.419 4.646     .  0 0 "[    .    1    .    2]" 2 
       288 1 19 GLY H    1 19 GLY HA2  . . 2.590 2.485 2.452 2.546     .  0 0 "[    .    1    .    2]" 2 
       289 1 28 LEU H    1 29 ILE HA   . . 5.480 5.373 5.283 5.450     .  0 0 "[    .    1    .    2]" 2 
       290 1 25 ASN HA   1 28 LEU H    . . 3.320 3.267 3.217 3.324 0.004  3 0 "[    .    1    .    2]" 2 
       291 1 15 CYS HB3  1 19 GLY H    . . 3.110 1.943 1.897 2.071     .  0 0 "[    .    1    .    2]" 2 
       292 1 13 TYR HB3  1 28 LEU H    . . 4.680 4.320 4.077 4.499     .  0 0 "[    .    1    .    2]" 2 
       293 1 15 CYS HB2  1 19 GLY H    . . 4.380 3.695 3.645 3.831     .  0 0 "[    .    1    .    2]" 2 
       294 1 18 CYS HB3  1 19 GLY H    . . 4.750 3.957 3.917 4.004     .  0 0 "[    .    1    .    2]" 2 
       295 1 13 TYR HB2  1 28 LEU H    . . 4.850 4.524 4.383 4.674     .  0 0 "[    .    1    .    2]" 2 
       296 1 22 PHE HB2  1 28 LEU H    . . 3.940 3.330 3.139 3.566     .  0 0 "[    .    1    .    2]" 2 
       297 1 27 GLN HB3  1 28 LEU H    . . 4.030 3.637 3.527 3.768     .  0 0 "[    .    1    .    2]" 2 
       298 1 27 GLN HG3  1 28 LEU H    . . 4.640 4.335 3.846 4.640 0.000  9 0 "[    .    1    .    2]" 2 
       299 1 27 GLN HG2  1 28 LEU H    . . 4.640 4.310 4.144 4.619     .  0 0 "[    .    1    .    2]" 2 
       300 1 28 LEU H    1 28 LEU HB3  . . 2.800 2.274 2.231 2.370     .  0 0 "[    .    1    .    2]" 2 
       301 1 27 GLN HB2  1 28 LEU H    . . 3.540 2.444 2.277 2.628     .  0 0 "[    .    1    .    2]" 2 
       302 1 14 GLU QB   1 19 GLY H    . . 5.450 5.053 4.929 5.233     .  0 0 "[    .    1    .    2]" 2 
       303 1 28 LEU H    1 29 ILE HB   . . 4.990 4.899 4.805 4.995 0.005 20 0 "[    .    1    .    2]" 2 
       304 1 28 LEU H    1 28 LEU HG   . . 4.790 4.294 4.240 4.396     .  0 0 "[    .    1    .    2]" 2 
       305 1 28 LEU H    1 29 ILE HG13 . . 5.140 4.391 4.235 4.562     .  0 0 "[    .    1    .    2]" 2 
       306 1 17 GLU QB   1 19 GLY H    . . 4.520 4.187 4.024 4.299     .  0 0 "[    .    1    .    2]" 2 
       307 1 19 GLY H    1 20 LYS HB2  . . 4.780 3.873 3.684 4.011     .  0 0 "[    .    1    .    2]" 2 
       308 1 28 LEU H    1 28 LEU HB2  . . 2.950 2.763 2.644 2.821     .  0 0 "[    .    1    .    2]" 2 
       309 1 19 GLY H    1 28 LEU MD1  . . 5.500 5.300 5.045 5.421     .  0 0 "[    .    1    .    2]" 2 
       310 1 28 LEU H    1 28 LEU MD2  . . 4.590 4.171 4.109 4.233     .  0 0 "[    .    1    .    2]" 2 
       311 1 28 LEU H    1 28 LEU MD1  . . 4.920 4.203 4.121 4.267     .  0 0 "[    .    1    .    2]" 2 
       312 1  9 ARG HA   1 10 GLU H    . . 3.380 2.312 2.146 2.827     .  0 0 "[    .    1    .    2]" 2 
       313 1 10 GLU H    1 10 GLU HG2  . . 5.240 3.765 2.205 4.710     .  0 0 "[    .    1    .    2]" 2 
       314 1 10 GLU H    1 10 GLU HG3  . . 5.240 3.705 2.448 4.687     .  0 0 "[    .    1    .    2]" 2 
       315 1  9 ARG HB2  1 10 GLU H    . . 5.060 4.235 2.968 4.528     .  0 0 "[    .    1    .    2]" 2 
       316 1  9 ARG HB3  1 10 GLU H    . . 5.060 3.644 2.559 4.644     .  0 0 "[    .    1    .    2]" 2 
       317 1  9 ARG QG   1 10 GLU H    . . 5.180 4.066 2.017 4.721     .  0 0 "[    .    1    .    2]" 2 
       318 1 10 GLU H    1 11 LYS HB2  . . 5.500 4.350 3.639 5.046     .  0 0 "[    .    1    .    2]" 2 
       319 1 14 GLU HG2  1 19 GLY HA2  . . 4.710 3.979 3.929 4.020     .  0 0 "[    .    1    .    2]" 2 
       320 1 36 SER HA   1 37 GLY QA   . . 4.740 4.120 3.904 4.559     .  0 0 "[    .    1    .    2]" 2 
       321 1 22 PHE H    1 28 LEU MD1  . . 5.290 5.072 4.795 5.285     .  0 0 "[    .    1    .    2]" 2 
       322 1 29 ILE H    1 30 VAL MG2  . . 5.470 4.484 4.353 4.728     .  0 0 "[    .    1    .    2]" 2 
       323 1 28 LEU MD1  1 31 HIS HD2  . . 3.380 2.925 2.702 3.167     .  0 0 "[    .    1    .    2]" 2 
       324 1 21 ALA HA   1 28 LEU MD1  . . 5.100 4.592 4.371 4.859     .  0 0 "[    .    1    .    2]" 2 
       325 1 14 GLU HA   1 28 LEU MD1  . . 4.510 3.607 3.428 3.814     .  0 0 "[    .    1    .    2]" 2 
       326 1 15 CYS HA   1 28 LEU MD1  . . 3.320 1.961 1.795 2.203     .  0 0 "[    .    1    .    2]" 2 
       327 1 28 LEU MD1  1 29 ILE HA   . . 4.860 4.074 3.903 4.238     .  0 0 "[    .    1    .    2]" 2 
       328 1 28 LEU MD1  1 31 HIS HB3  . . 4.070 2.751 2.490 2.952     .  0 0 "[    .    1    .    2]" 2 
       329 1 28 LEU MD1  1 32 GLN HG2  . . 3.840 2.706 2.394 2.965     .  0 0 "[    .    1    .    2]" 2 
       330 1 22 PHE HB2  1 28 LEU MD1  . . 4.820 4.161 3.919 4.430     .  0 0 "[    .    1    .    2]" 2 
       331 1 28 LEU MD1  1 32 GLN HB2  . . 4.610 4.252 3.954 4.572     .  0 0 "[    .    1    .    2]" 2 
       332 1 28 LEU HB2  1 28 LEU MD1  . . 3.580 2.372 2.248 2.479     .  0 0 "[    .    1    .    2]" 2 
       333 1 27 GLN HA   1 30 VAL MG2  . . 3.690 2.964 2.720 3.309     .  0 0 "[    .    1    .    2]" 2 
       334 1 30 VAL HA   1 30 VAL MG2  . . 3.050 2.334 2.191 2.449     .  0 0 "[    .    1    .    2]" 2 
       335 1 27 GLN HB3  1 30 VAL MG2  . . 5.500 5.002 4.786 5.310     .  0 0 "[    .    1    .    2]" 2 
       336 1 29 ILE HB   1 30 VAL MG2  . . 4.260 3.237 3.063 3.458     .  0 0 "[    .    1    .    2]" 2 
       337 1 15 CYS H    1 21 ALA MB   . . 4.920 4.778 4.727 4.865     .  0 0 "[    .    1    .    2]" 2 
       338 1 21 ALA MB   1 22 PHE QD   . . 4.760 4.180 3.978 4.354     .  0 0 "[    .    1    .    2]" 2 
       339 1 14 GLU HA   1 21 ALA MB   . . 3.720 3.668 3.611 3.722 0.002 19 0 "[    .    1    .    2]" 2 
       340 1 20 LYS HA   1 21 ALA MB   . . 4.030 3.754 3.735 3.803     .  0 0 "[    .    1    .    2]" 2 
       341 1 14 GLU HG3  1 21 ALA MB   . . 3.910 2.767 2.635 2.875     .  0 0 "[    .    1    .    2]" 2 
       342 1 11 LYS HB3  1 21 ALA MB   . . 3.840 2.598 2.305 3.014     .  0 0 "[    .    1    .    2]" 2 
       343 1 14 GLU HG2  1 21 ALA MB   . . 3.950 3.398 3.277 3.542     .  0 0 "[    .    1    .    2]" 2 
       344 1 30 VAL HA   1 33 ARG HG3  . . 3.340 2.145 2.026 2.256     .  0 0 "[    .    1    .    2]" 2 
       345 1 30 VAL HA   1 30 VAL MG1  . . 3.270 2.424 2.334 2.473     .  0 0 "[    .    1    .    2]" 2 
       346 1 13 TYR HA   1 13 TYR QD   . . 3.440 2.818 2.729 2.928     .  0 0 "[    .    1    .    2]" 2 
       347 1  8 THR HA   1  8 THR MG   . . 3.690 2.626 2.191 3.207     .  0 0 "[    .    1    .    2]" 2 
       348 1 13 TYR QD   1 23 ILE HA   . . 4.080 3.285 3.019 3.444     .  0 0 "[    .    1    .    2]" 2 
       349 1 12 PRO QD   1 13 TYR QD   . . 3.850 3.389 3.208 3.497     .  0 0 "[    .    1    .    2]" 2 
       350 1 13 TYR QD   1 22 PHE HB2  . . 4.660 3.602 3.448 3.728     .  0 0 "[    .    1    .    2]" 2 
       351 1 12 PRO HB3  1 13 TYR QD   . . 5.500 5.041 4.881 5.185     .  0 0 "[    .    1    .    2]" 2 
       352 1 13 TYR QD   1 23 ILE HB   . . 5.500 5.132 5.011 5.274     .  0 0 "[    .    1    .    2]" 2 
       353 1 13 TYR QD   1 24 ARG HB3  . . 5.500 5.294 5.188 5.391     .  0 0 "[    .    1    .    2]" 2 
       354 1 13 TYR QD   1 25 ASN HB2  . . 4.580 3.726 3.559 3.914     .  0 0 "[    .    1    .    2]" 2 
       355 1 12 PRO HG3  1 13 TYR QD   . . 4.110 3.759 3.584 3.906     .  0 0 "[    .    1    .    2]" 2 
       356 1 12 PRO HB2  1 13 TYR QD   . . 4.710 3.946 3.797 4.102     .  0 0 "[    .    1    .    2]" 2 
       357 1 13 TYR QD   1 28 LEU HB2  . . 4.880 4.272 3.999 4.480     .  0 0 "[    .    1    .    2]" 2 
       358 1 13 TYR QD   1 28 LEU MD2  . . 3.620 2.833 2.593 3.062     .  0 0 "[    .    1    .    2]" 2 
       359 1 30 VAL HA   1 33 ARG QD   . . 3.850 2.769 2.225 3.450     .  0 0 "[    .    1    .    2]" 2 
       360 1 33 ARG H    1 33 ARG QD   . . 4.420 4.040 3.786 4.328     .  0 0 "[    .    1    .    2]" 2 
       361 1 21 ALA HA   1 22 PHE HB2  . . 5.080 4.541 4.482 4.636     .  0 0 "[    .    1    .    2]" 2 
       362 1 33 ARG HA   1 33 ARG QD   . . 4.190 3.993 3.694 4.219 0.029  9 0 "[    .    1    .    2]" 2 
       363 1 33 ARG HB3  1 33 ARG QD   . . 3.800 2.438 2.093 2.775     .  0 0 "[    .    1    .    2]" 2 
       364 1 30 VAL MG2  1 33 ARG QD   . . 4.580 3.641 3.212 4.209     .  0 0 "[    .    1    .    2]" 2 
       365 1 30 VAL H    1 30 VAL MG1  . . 4.010 3.765 3.754 3.768     .  0 0 "[    .    1    .    2]" 2 
       366 1 30 VAL MG1  1 33 ARG QD   . . 4.260 3.398 2.373 4.246     .  0 0 "[    .    1    .    2]" 2 
       367 1 13 TYR HB2  1 22 PHE HB3  . . 4.360 3.601 3.487 3.740     .  0 0 "[    .    1    .    2]" 2 
       368 1 13 TYR HB2  1 22 PHE HB2  . . 3.900 2.053 1.990 2.216     .  0 0 "[    .    1    .    2]" 2 
       369 1 22 PHE HB3  1 27 GLN HB3  . . 3.770 2.970 2.841 3.278     .  0 0 "[    .    1    .    2]" 2 
       370 1 22 PHE HB3  1 27 GLN HB2  . . 3.990 2.026 1.989 2.176     .  0 0 "[    .    1    .    2]" 2 
       371 1 22 PHE HB2  1 27 GLN HB2  . . 4.460 3.258 3.098 3.433     .  0 0 "[    .    1    .    2]" 2 
       372 1 22 PHE HB3  1 28 LEU HB2  . . 4.600 3.764 3.395 4.142     .  0 0 "[    .    1    .    2]" 2 
       373 1 22 PHE HB2  1 28 LEU HB2  . . 4.200 2.586 2.309 2.890     .  0 0 "[    .    1    .    2]" 2 
       374 1 22 PHE HB2  1 28 LEU MD2  . . 4.760 4.040 3.693 4.328     .  0 0 "[    .    1    .    2]" 2 
       375 1  9 ARG HA   1  9 ARG QD   . . 4.240 3.367 1.965 4.189     .  0 0 "[    .    1    .    2]" 2 
       376 1 22 PHE QD   1 24 ARG H    . . 5.420 4.748 4.600 4.884     .  0 0 "[    .    1    .    2]" 2 
       377 1 21 ALA HA   1 22 PHE QD   . . 3.810 2.923 2.663 3.154     .  0 0 "[    .    1    .    2]" 2 
       378 1 14 GLU HA   1 22 PHE QD   . . 4.560 3.126 2.705 3.457     .  0 0 "[    .    1    .    2]" 2 
       379 1 22 PHE QD   1 27 GLN HA   . . 4.930 4.227 3.981 4.393     .  0 0 "[    .    1    .    2]" 2 
       380 1 13 TYR HB3  1 22 PHE QD   . . 4.810 3.469 3.190 3.758     .  0 0 "[    .    1    .    2]" 2 
       381 1 13 TYR HB2  1 22 PHE QD   . . 4.060 3.376 3.204 3.544     .  0 0 "[    .    1    .    2]" 2 
       382 1 22 PHE QD   1 27 GLN HB3  . . 3.780 2.311 2.119 2.545     .  0 0 "[    .    1    .    2]" 2 
       383 1 22 PHE QD   1 28 LEU HB3  . . 4.460 4.129 3.808 4.358     .  0 0 "[    .    1    .    2]" 2 
       384 1 22 PHE QD   1 27 GLN HB2  . . 3.550 2.836 2.562 3.029     .  0 0 "[    .    1    .    2]" 2 
       385 1 22 PHE QD   1 28 LEU HB2  . . 3.760 2.504 2.108 2.758     .  0 0 "[    .    1    .    2]" 2 
       386 1 22 PHE QD   1 28 LEU MD1  . . 3.300 2.636 2.235 2.963     .  0 0 "[    .    1    .    2]" 2 
       387 1 29 ILE HA   1 32 GLN H    . . 4.200 3.255 3.162 3.407     .  0 0 "[    .    1    .    2]" 2 
       388 1 29 ILE HA   1 29 ILE HG13 . . 3.520 2.820 2.743 2.882     .  0 0 "[    .    1    .    2]" 2 
       389 1 29 ILE HA   1 29 ILE HG12 . . 3.470 2.662 2.573 2.722     .  0 0 "[    .    1    .    2]" 2 
       390 1 29 ILE HA   1 29 ILE MG   . . 3.240 2.410 2.335 2.467     .  0 0 "[    .    1    .    2]" 2 
       391 1 11 LYS H    1 11 LYS QE   . . 5.330 3.724 1.927 4.965     .  0 0 "[    .    1    .    2]" 2 
       392 1 28 LEU HB3  1 29 ILE HA   . . 4.760 4.454 4.362 4.531     .  0 0 "[    .    1    .    2]" 2 
       393 1 29 ILE HA   1 32 GLN HB3  . . 5.050 4.091 3.932 4.350     .  0 0 "[    .    1    .    2]" 2 
       394 1 11 LYS QE   1 11 LYS HG2  . . 3.840 2.577 2.065 3.466     .  0 0 "[    .    1    .    2]" 2 
       395 1 11 LYS QE   1 11 LYS HG3  . . 3.840 2.733 2.255 3.433     .  0 0 "[    .    1    .    2]" 2 
       396 1 11 LYS QE   1 21 ALA MB   . . 4.230 3.242 1.906 4.171     .  0 0 "[    .    1    .    2]" 2 
       397 1 28 LEU MD2  1 29 ILE HA   . . 4.750 4.417 4.259 4.591     .  0 0 "[    .    1    .    2]" 2 
       398 1 34 THR HA   1 34 THR MG   . . 3.310 2.979 2.451 3.208     .  0 0 "[    .    1    .    2]" 2 
       399 1 22 PHE H    1 22 PHE QE   . . 4.950 4.882 4.695 4.961 0.011  2 0 "[    .    1    .    2]" 2 
       400 1 22 PHE QE   1 31 HIS HD2  . . 3.660 3.274 2.930 3.598     .  0 0 "[    .    1    .    2]" 2 
       401 1 22 PHE QE   1 28 LEU HA   . . 4.500 3.057 2.866 3.185     .  0 0 "[    .    1    .    2]" 2 
       402 1 22 PHE QE   1 31 HIS HB3  . . 4.490 3.100 2.568 3.429     .  0 0 "[    .    1    .    2]" 2 
       403 1 15 CYS HB2  1 22 PHE QE   . . 3.820 2.349 2.030 2.655     .  0 0 "[    .    1    .    2]" 2 
       404 1 13 TYR HB2  1 23 ILE HA   . . 4.930 4.597 4.335 4.822     .  0 0 "[    .    1    .    2]" 2 
       405 1 12 PRO HG2  1 23 ILE HA   . . 4.580 3.447 3.019 3.741     .  0 0 "[    .    1    .    2]" 2 
       406 1 23 ILE HA   1 23 ILE HG12 . . 4.100 3.054 2.660 3.561     .  0 0 "[    .    1    .    2]" 2 
       407 1 20 LYS HB3  1 22 PHE QE   . . 4.060 2.026 1.989 2.193     .  0 0 "[    .    1    .    2]" 2 
       408 1 22 PHE QE   1 28 LEU MD1  . . 3.640 2.140 1.899 2.645     .  0 0 "[    .    1    .    2]" 2 
       409 1 23 ILE H    1 23 ILE MG   . . 3.970 3.793 3.763 3.822     .  0 0 "[    .    1    .    2]" 2 
       410 1 23 ILE MG   1 24 ARG H    . . 4.130 3.567 3.405 3.751     .  0 0 "[    .    1    .    2]" 2 
       411 1 11 LYS HA   1 23 ILE MG   . . 4.960 4.788 4.443 4.971 0.011 16 0 "[    .    1    .    2]" 2 
       412 1 23 ILE HA   1 23 ILE MG   . . 3.370 2.342 2.229 2.462     .  0 0 "[    .    1    .    2]" 2 
       413 1 12 PRO QD   1 23 ILE MG   . . 4.680 3.581 3.248 3.741     .  0 0 "[    .    1    .    2]" 2 
       414 1 23 ILE HG12 1 23 ILE MG   . . 3.540 2.324 1.996 3.199     .  0 0 "[    .    1    .    2]" 2 
       415 1 23 ILE HG13 1 23 ILE MG   . . 3.540 2.895 2.403 3.187     .  0 0 "[    .    1    .    2]" 2 
       416 1 13 TYR HB3  1 28 LEU HB3  . . 4.270 3.090 3.011 3.201     .  0 0 "[    .    1    .    2]" 2 
       417 1 13 TYR HB2  1 28 LEU HB3  . . 4.460 4.155 3.973 4.419     .  0 0 "[    .    1    .    2]" 2 
       418 1 13 TYR HB2  1 28 LEU HB2  . . 4.210 3.327 3.087 3.509     .  0 0 "[    .    1    .    2]" 2 
       419 1 22 PHE HB2  1 28 LEU HB3  . . 4.770 3.742 3.334 4.140     .  0 0 "[    .    1    .    2]" 2 
       420 1 28 LEU HB3  1 28 LEU MD2  . . 3.320 2.326 2.231 2.414     .  0 0 "[    .    1    .    2]" 2 
       421 1 28 LEU HB2  1 28 LEU MD2  . . 3.510 2.329 2.219 2.436     .  0 0 "[    .    1    .    2]" 2 
       422 1 29 ILE H    1 29 ILE MG   . . 3.850 3.774 3.767 3.782     .  0 0 "[    .    1    .    2]" 2 
       423 1 26 SER HA   1 29 ILE MG   . . 4.470 4.177 4.077 4.239     .  0 0 "[    .    1    .    2]" 2 
       424 1 29 ILE MG   1 30 VAL HA   . . 4.250 3.350 3.237 3.470     .  0 0 "[    .    1    .    2]" 2 
       425 1 29 ILE MG   1 33 ARG QD   . . 4.810 3.612 3.170 4.313     .  0 0 "[    .    1    .    2]" 2 
       426 1 29 ILE MG   1 32 GLN HB2  . . 4.920 3.384 3.166 3.642     .  0 0 "[    .    1    .    2]" 2 
       427 1 29 ILE MG   1 32 GLN HB3  . . 5.060 4.648 4.454 4.935     .  0 0 "[    .    1    .    2]" 2 
       428 1 29 ILE MG   1 33 ARG HG3  . . 4.410 3.140 2.691 3.467     .  0 0 "[    .    1    .    2]" 2 
       429 1 29 ILE HG13 1 29 ILE MG   . . 3.470 3.178 3.165 3.194     .  0 0 "[    .    1    .    2]" 2 
       430 1 29 ILE HG12 1 29 ILE MG   . . 3.320 2.228 2.140 2.342     .  0 0 "[    .    1    .    2]" 2 
       431 1 29 ILE MG   1 30 VAL MG2  . . 4.070 3.481 3.254 3.614     .  0 0 "[    .    1    .    2]" 2 
       432 1 22 PHE HZ   1 31 HIS HE1  . . 4.880 4.563 4.087 4.766     .  0 0 "[    .    1    .    2]" 2 
       433 1 22 PHE HZ   1 31 HIS HD2  . . 4.720 2.933 2.440 3.437     .  0 0 "[    .    1    .    2]" 2 
       434 1 22 PHE HZ   1 31 HIS HB3  . . 4.410 2.463 2.213 2.789     .  0 0 "[    .    1    .    2]" 2 
       435 1 22 PHE HZ   1 31 HIS HB2  . . 3.920 2.509 2.048 3.183     .  0 0 "[    .    1    .    2]" 2 
       436 1 20 LYS HD3  1 22 PHE HZ   . . 4.630 2.696 2.000 4.065     .  0 0 "[    .    1    .    2]" 2 
       437 1 20 LYS HB3  1 22 PHE HZ   . . 4.180 3.006 2.412 3.447     .  0 0 "[    .    1    .    2]" 2 
       438 1 22 PHE HZ   1 28 LEU MD1  . . 4.650 3.323 2.689 3.967     .  0 0 "[    .    1    .    2]" 2 
       439 1 23 ILE HB   1 24 ARG QG   . . 3.990 2.741 2.562 2.887     .  0 0 "[    .    1    .    2]" 2 
       440 1 26 SER HA   1 30 VAL MG2  . . 4.550 3.963 3.773 4.166     .  0 0 "[    .    1    .    2]" 2 
       441 1 26 SER HA   1 30 VAL H    . . 5.460 4.202 4.049 4.351     .  0 0 "[    .    1    .    2]" 2 
       442 1 25 ASN HB3  1 26 SER HA   . . 5.100 3.825 3.805 3.848     .  0 0 "[    .    1    .    2]" 2 
       443 1 26 SER HA   1 29 ILE HB   . . 3.500 2.950 2.809 3.048     .  0 0 "[    .    1    .    2]" 2 
       444 1 26 SER HA   1 29 ILE HG13 . . 4.490 3.686 3.331 3.984     .  0 0 "[    .    1    .    2]" 2 
       445 1 13 TYR HB3  1 22 PHE HB2  . . 4.250 2.940 2.626 3.262     .  0 0 "[    .    1    .    2]" 2 
       446 1 13 TYR HB3  1 28 LEU HB2  . . 4.020 2.578 2.352 2.833     .  0 0 "[    .    1    .    2]" 2 
       447 1 13 TYR HB3  1 28 LEU MD2  . . 3.340 2.095 1.980 2.317     .  0 0 "[    .    1    .    2]" 2 
       448 1 13 TYR HB2  1 28 LEU MD2  . . 3.710 3.618 3.536 3.714 0.004 18 0 "[    .    1    .    2]" 2 
       449 1 13 TYR HB3  1 28 LEU HG   . . 4.950 4.600 4.438 4.685     .  0 0 "[    .    1    .    2]" 2 
       450 1 15 CYS H    1 31 HIS HD2  . . 5.270 5.019 4.733 5.184     .  0 0 "[    .    1    .    2]" 2 
       451 1 31 HIS HD2  1 32 GLN H    . . 4.460 4.250 3.871 4.461 0.001 16 0 "[    .    1    .    2]" 2 
       452 1 20 LYS H    1 31 HIS HD2  . . 5.500 4.891 4.644 5.097     .  0 0 "[    .    1    .    2]" 2 
       453 1 31 HIS H    1 31 HIS HD2  . . 5.500 4.932 4.860 5.031     .  0 0 "[    .    1    .    2]" 2 
       454 1 31 HIS HD2  1 35 HIS HD2  . . 4.220 3.230 2.804 3.627     .  0 0 "[    .    1    .    2]" 2 
       455 1 15 CYS HA   1 31 HIS HD2  . . 4.910 4.211 3.963 4.384     .  0 0 "[    .    1    .    2]" 2 
       456 1 31 HIS HD2  1 32 GLN HA   . . 3.940 3.843 3.644 3.942 0.002  3 0 "[    .    1    .    2]" 2 
       457 1 28 LEU HA   1 31 HIS HD2  . . 4.810 4.637 4.286 4.779     .  0 0 "[    .    1    .    2]" 2 
       458 1 31 HIS HB3  1 31 HIS HD2  . . 3.890 2.735 2.696 2.798     .  0 0 "[    .    1    .    2]" 2 
       459 1 15 CYS HB2  1 31 HIS HD2  . . 3.300 2.519 2.295 2.699     .  0 0 "[    .    1    .    2]" 2 
       460 1 31 HIS HE1  1 35 HIS HD2  . . 5.420 4.634 4.331 4.880     .  0 0 "[    .    1    .    2]" 2 
       461 1 32 GLN HA   1 36 SER H    . . 5.250 4.326 4.016 5.146     .  0 0 "[    .    1    .    2]" 2 
       462 1 32 GLN HA   1 35 HIS HD2  . . 3.290 2.755 2.588 2.928     .  0 0 "[    .    1    .    2]" 2 
       463 1 31 HIS HA   1 32 GLN HA   . . 5.340 4.731 4.665 4.844     .  0 0 "[    .    1    .    2]" 2 
       464 1 32 GLN HA   1 33 ARG HA   . . 5.500 4.874 4.813 4.917     .  0 0 "[    .    1    .    2]" 2 
       465 1 35 HIS HB3  1 35 HIS HD2  . . 3.930 3.770 3.716 3.826     .  0 0 "[    .    1    .    2]" 2 
       466 1 35 HIS HB2  1 35 HIS HD2  . . 3.540 2.706 2.692 2.733     .  0 0 "[    .    1    .    2]" 2 
       467 1 32 GLN HA   1 35 HIS HB2  . . 4.500 2.498 2.226 2.868     .  0 0 "[    .    1    .    2]" 2 
       468 1 32 GLN HB3  1 35 HIS HD2  . . 5.260 5.021 4.783 5.234     .  0 0 "[    .    1    .    2]" 2 
       469 1 17 GLU QB   1 35 HIS HD2  . . 3.900 3.133 2.824 3.395     .  0 0 "[    .    1    .    2]" 2 
       470 1 28 LEU MD1  1 32 GLN HA   . . 4.810 4.291 4.051 4.448     .  0 0 "[    .    1    .    2]" 2 
       471 1 31 HIS HA   1 34 THR H    . . 4.580 3.913 3.626 4.120     .  0 0 "[    .    1    .    2]" 2 
       472 1 22 PHE HZ   1 31 HIS HA   . . 5.040 4.601 4.266 5.039     .  0 0 "[    .    1    .    2]" 2 
       473 1 31 HIS HA   1 34 THR MG   . . 3.560 3.231 2.851 3.419     .  0 0 "[    .    1    .    2]" 2 
       474 1 30 VAL MG1  1 31 HIS HA   . . 4.330 3.516 3.299 3.633     .  0 0 "[    .    1    .    2]" 2 
       475 1 14 GLU HG3  1 15 CYS H    . . 4.730 4.119 4.011 4.161     .  0 0 "[    .    1    .    2]" 2 
       476 1 14 GLU H    1 14 GLU HG2  . . 5.070 4.787 4.735 4.843     .  0 0 "[    .    1    .    2]" 2 
       477 1 14 GLU HG3  1 21 ALA HA   . . 5.090 2.610 2.465 2.760     .  0 0 "[    .    1    .    2]" 2 
       478 1 14 GLU HG3  1 19 GLY HA2  . . 5.500 5.541 5.530 5.559 0.059 18 0 "[    .    1    .    2]" 2 
       479 1 14 GLU HG2  1 21 ALA HA   . . 5.090 3.424 3.306 3.528     .  0 0 "[    .    1    .    2]" 2 
       480 1 33 ARG HA   1 35 HIS H    . . 4.790 4.385 4.175 4.563     .  0 0 "[    .    1    .    2]" 2 
       481 1 33 ARG HA   1 33 ARG HG2  . . 3.500 2.434 2.328 2.545     .  0 0 "[    .    1    .    2]" 2 
       482 1 17 GLU HA   1 18 CYS HA   . . 5.020 4.548 4.537 4.557     .  0 0 "[    .    1    .    2]" 2 
       483 1 18 CYS HA   1 19 GLY HA3  . . 5.380 4.533 4.523 4.556     .  0 0 "[    .    1    .    2]" 2 
       484 1 17 GLU QB   1 18 CYS HA   . . 4.900 4.108 4.045 4.197     .  0 0 "[    .    1    .    2]" 2 
       485 1 23 ILE HA   1 23 ILE MD   . . 4.000 3.442 1.967 3.921     .  0 0 "[    .    1    .    2]" 2 
       486 1 11 LYS QE   1 23 ILE MD   . . 4.720 3.217 1.761 4.607     .  0 0 "[    .    1    .    2]" 2 
       487 1 23 ILE HB   1 23 ILE MD   . . 3.480 2.343 2.085 3.225     .  0 0 "[    .    1    .    2]" 2 
       488 1 17 GLU HA   1 17 GLU HG3  . . 4.130 3.834 3.553 3.900     .  0 0 "[    .    1    .    2]" 2 
       489 1 17 GLU HA   1 17 GLU HG2  . . 4.130 2.896 2.524 3.005     .  0 0 "[    .    1    .    2]" 2 
       490 1 20 LYS HA   1 20 LYS HG2  . . 3.790 3.171 2.295 3.607     .  0 0 "[    .    1    .    2]" 2 
       491 1 20 LYS HA   1 20 LYS HG3  . . 3.790 2.294 2.177 2.867     .  0 0 "[    .    1    .    2]" 2 
       492 1 22 PHE QD   1 28 LEU HA   . . 3.950 3.086 2.885 3.302     .  0 0 "[    .    1    .    2]" 2 
       493 1 31 HIS HD2  1 32 GLN HG2  . . 4.530 3.641 3.442 3.857     .  0 0 "[    .    1    .    2]" 2 
       494 1 31 HIS HD2  1 32 GLN HG3  . . 4.530 4.033 3.799 4.419     .  0 0 "[    .    1    .    2]" 2 
       495 1 22 PHE HB3  1 28 LEU HA   . . 4.880 4.058 3.762 4.415     .  0 0 "[    .    1    .    2]" 2 
       496 1 28 LEU HA   1 31 HIS HB3  . . 3.420 2.804 2.607 2.972     .  0 0 "[    .    1    .    2]" 2 
       497 1 22 PHE HB2  1 28 LEU HA   . . 4.860 3.818 3.648 4.023     .  0 0 "[    .    1    .    2]" 2 
       498 1 28 LEU HA   1 28 LEU HG   . . 4.030 3.390 3.338 3.446     .  0 0 "[    .    1    .    2]" 2 
       499 1 28 LEU HG   1 32 GLN HG3  . . 4.290 2.555 2.190 2.657     .  0 0 "[    .    1    .    2]" 2 
       500 1 28 LEU HA   1 28 LEU MD1  . . 3.130 2.221 2.020 2.483     .  0 0 "[    .    1    .    2]" 2 
       501 1 28 LEU MD1  1 32 GLN HG3  . . 3.840 2.243 1.987 2.689     .  0 0 "[    .    1    .    2]" 2 
       502 1 27 GLN HA   1 30 VAL MG1  . . 4.710 4.498 4.343 4.623     .  0 0 "[    .    1    .    2]" 2 
       503 1 26 SER HA   1 29 ILE MD   . . 3.560 2.249 2.005 2.473     .  0 0 "[    .    1    .    2]" 2 
       504 1 29 ILE HA   1 29 ILE MD   . . 4.040 3.868 3.845 3.881     .  0 0 "[    .    1    .    2]" 2 
       505 1 25 ASN HB3  1 29 ILE MD   . . 4.760 3.064 2.672 3.353     .  0 0 "[    .    1    .    2]" 2 
       506 1 25 ASN HB2  1 29 ILE MD   . . 5.010 4.377 4.013 4.613     .  0 0 "[    .    1    .    2]" 2 
       507 1 29 ILE HB   1 29 ILE MD   . . 3.430 2.240 2.158 2.357     .  0 0 "[    .    1    .    2]" 2 
       508 1 29 ILE MD   1 30 VAL MG2  . . 4.700 4.381 4.256 4.554     .  0 0 "[    .    1    .    2]" 2 
       509 1 29 ILE MD   1 29 ILE MG   . . 2.980 2.242 2.043 2.357     .  0 0 "[    .    1    .    2]" 2 
       510 1 27 GLN HA   1 27 GLN HG2  . . 3.870 2.725 2.502 2.842     .  0 0 "[    .    1    .    2]" 2 
       511 1 27 GLN HA   1 27 GLN HG3  . . 3.870 3.738 3.540 3.842     .  0 0 "[    .    1    .    2]" 2 
       512 1 24 ARG HB2  1 27 GLN HG2  . . 4.240 2.530 2.031 3.250     .  0 0 "[    .    1    .    2]" 2 
       513 1  9 ARG HA   1  9 ARG QG   . . 3.740 2.609 2.136 3.425     .  0 0 "[    .    1    .    2]" 2 
       514 1 13 TYR QD   1 25 ASN HA   . . 4.120 2.872 2.697 3.164     .  0 0 "[    .    1    .    2]" 2 
       515 1 13 TYR QE   1 25 ASN HA   . . 4.130 3.333 3.105 3.682     .  0 0 "[    .    1    .    2]" 2 
       516 1 25 ASN HA   1 27 GLN H    . . 4.920 4.084 3.927 4.253     .  0 0 "[    .    1    .    2]" 2 
       517 1 13 TYR HB3  1 25 ASN HA   . . 4.270 3.340 3.113 3.480     .  0 0 "[    .    1    .    2]" 2 
       518 1 15 CYS HB2  1 20 LYS HB3  . . 4.740 2.380 2.052 2.756     .  0 0 "[    .    1    .    2]" 2 
       519 1 13 TYR HB2  1 25 ASN HA   . . 4.450 4.022 3.761 4.211     .  0 0 "[    .    1    .    2]" 2 
       520 1 25 ASN HA   1 28 LEU HB3  . . 3.470 2.701 2.537 2.812     .  0 0 "[    .    1    .    2]" 2 
       521 1 25 ASN HA   1 28 LEU HG   . . 5.060 4.865 4.555 5.017     .  0 0 "[    .    1    .    2]" 2 
       522 1 25 ASN HA   1 28 LEU HB2  . . 3.940 3.856 3.696 3.948 0.008 13 0 "[    .    1    .    2]" 2 
       523 1 25 ASN HA   1 28 LEU MD2  . . 3.990 3.506 3.298 3.642     .  0 0 "[    .    1    .    2]" 2 
       524 1 20 LYS HB2  1 21 ALA H    . . 4.440 3.758 3.700 3.987     .  0 0 "[    .    1    .    2]" 2 
       525 1 20 LYS HB3  1 21 ALA H    . . 3.940 2.901 2.579 3.166     .  0 0 "[    .    1    .    2]" 2 
       526 1 20 LYS HB2  1 22 PHE QE   . . 4.410 3.615 3.437 3.742     .  0 0 "[    .    1    .    2]" 2 
       527 1 20 LYS HB2  1 22 PHE HZ   . . 4.780 3.924 3.452 4.229     .  0 0 "[    .    1    .    2]" 2 
       528 1 24 ARG HB3  1 27 GLN H    . . 4.340 3.770 3.599 3.983     .  0 0 "[    .    1    .    2]" 2 
       529 1 24 ARG HB3  1 27 GLN HG3  . . 4.830 3.930 3.550 4.282     .  0 0 "[    .    1    .    2]" 2 
       530 1 24 ARG HB2  1 27 GLN HG3  . . 4.240 2.232 1.991 2.565     .  0 0 "[    .    1    .    2]" 2 
       531 1 24 ARG HB3  1 27 GLN HG2  . . 4.830 4.076 3.511 4.837 0.007 11 0 "[    .    1    .    2]" 2 
       532 1 11 LYS HB3  1 13 TYR H    . . 5.070 3.262 2.970 3.582     .  0 0 "[    .    1    .    2]" 2 
       533 1 14 GLU QB   1 21 ALA HA   . . 4.560 4.088 4.014 4.168     .  0 0 "[    .    1    .    2]" 2 
       534 1 13 TYR HA   1 14 GLU QB   . . 4.730 4.065 4.009 4.108     .  0 0 "[    .    1    .    2]" 2 
       535 1 14 GLU QB   1 15 CYS HA   . . 5.200 4.426 4.286 4.494     .  0 0 "[    .    1    .    2]" 2 
       536 1 14 GLU QB   1 19 GLY HA2  . . 4.860 3.423 3.310 3.720     .  0 0 "[    .    1    .    2]" 2 
       537 1 14 GLU QB   1 14 GLU HG2  . . 2.770 2.199 2.195 2.201     .  0 0 "[    .    1    .    2]" 2 
       538 1 14 GLU QB   1 21 ALA MB   . . 4.640 4.486 4.415 4.578     .  0 0 "[    .    1    .    2]" 2 
       539 1 11 LYS HB2  1 21 ALA MB   . . 3.450 1.815 1.765 1.882     .  0 0 "[    .    1    .    2]" 2 
       540 1 18 CYS HB2  1 19 GLY H    . . 4.830 3.710 3.623 3.813     .  0 0 "[    .    1    .    2]" 2 
       541 1 18 CYS HB2  1 20 LYS H    . . 4.310 3.960 3.814 4.054     .  0 0 "[    .    1    .    2]" 2 
       542 1 17 GLU QB   1 18 CYS HB2  . . 5.270 4.936 4.904 4.958     .  0 0 "[    .    1    .    2]" 2 
       543 1 18 CYS HB2  1 20 LYS HB2  . . 5.500 4.672 4.479 4.966     .  0 0 "[    .    1    .    2]" 2 
       544 1 17 GLU QB   1 18 CYS HB3  . . 4.420 3.615 3.567 3.674     .  0 0 "[    .    1    .    2]" 2 
       545 1 12 PRO HB2  1 13 TYR HA   . . 5.060 4.021 3.968 4.111     .  0 0 "[    .    1    .    2]" 2 
       546 1 27 GLN HA   1 30 VAL HB   . . 3.690 3.339 3.146 3.468     .  0 0 "[    .    1    .    2]" 2 
       547 1 11 LYS HA   1 23 ILE HA   . . 4.150 3.788 3.440 4.147     .  0 0 "[    .    1    .    2]" 2 
       548 1 10 GLU HB3  1 11 LYS H    . . 4.690 3.534 2.316 4.444     .  0 0 "[    .    1    .    2]" 2 
       549 1 33 ARG HB2  1 33 ARG QD   . . 3.800 2.698 2.387 3.131     .  0 0 "[    .    1    .    2]" 2 
       550 1 33 ARG H    1 33 ARG HB2  . . 3.830 2.534 2.443 2.664     .  0 0 "[    .    1    .    2]" 2 
       551 1 33 ARG H    1 33 ARG HB3  . . 3.830 3.588 3.583 3.595     .  0 0 "[    .    1    .    2]" 2 
       552 1 15 CYS HB2  1 22 PHE QD   . . 4.870 4.380 4.245 4.537     .  0 0 "[    .    1    .    2]" 2 
       553 1 15 CYS HB3  1 31 HIS HD2  . . 3.940 3.719 3.533 3.942 0.002 11 0 "[    .    1    .    2]" 2 
       554 1 15 CYS HB3  1 22 PHE QE   . . 4.360 3.861 3.416 4.188     .  0 0 "[    .    1    .    2]" 2 
       555 1 14 GLU HA   1 15 CYS HB2  . . 4.620 4.408 4.343 4.466     .  0 0 "[    .    1    .    2]" 2 
       556 1 14 GLU HA   1 15 CYS HB3  . . 5.110 4.818 4.736 4.880     .  0 0 "[    .    1    .    2]" 2 
       557 1 15 CYS HB3  1 19 GLY HA2  . . 4.770 3.577 3.488 3.710     .  0 0 "[    .    1    .    2]" 2 
       558 1 15 CYS HB3  1 20 LYS HB2  . . 4.350 3.070 2.826 3.256     .  0 0 "[    .    1    .    2]" 2 
       559 1 15 CYS HB2  1 20 LYS HB2  . . 4.580 3.109 2.733 3.342     .  0 0 "[    .    1    .    2]" 2 
       560 1 15 CYS HB3  1 20 LYS HB3  . . 4.710 3.126 2.889 3.488     .  0 0 "[    .    1    .    2]" 2 
       561 1 15 CYS HB3  1 28 LEU MD1  . . 3.900 3.762 3.482 3.906 0.006 15 0 "[    .    1    .    2]" 2 
       562 1 15 CYS HB2  1 28 LEU MD1  . . 3.450 2.544 2.291 2.694     .  0 0 "[    .    1    .    2]" 2 
       563 1 15 CYS HB3  1 17 GLU QB   . . 5.140 4.124 3.949 4.304     .  0 0 "[    .    1    .    2]" 2 
       564 1 11 LYS HA   1 11 LYS QD   . . 4.700 3.162 2.526 4.078     .  0 0 "[    .    1    .    2]" 2 
       565 1 11 LYS QD   1 21 ALA MB   . . 3.970 2.642 1.798 3.699     .  0 0 "[    .    1    .    2]" 2 
       566 1 20 LYS HD2  1 22 PHE HZ   . . 4.630 3.735 2.200 4.728 0.098 19 0 "[    .    1    .    2]" 2 
       567 1 24 ARG H    1 27 GLN HB3  . . 4.510 4.109 3.880 4.351     .  0 0 "[    .    1    .    2]" 2 
       568 1 27 GLN H    1 27 GLN HB3  . . 3.880 3.591 3.581 3.598     .  0 0 "[    .    1    .    2]" 2 
       569 1 22 PHE HB2  1 27 GLN HB3  . . 4.990 4.507 4.361 4.903     .  0 0 "[    .    1    .    2]" 2 
       570 1 24 ARG HB2  1 27 GLN HB3  . . 4.990 4.730 4.445 4.961     .  0 0 "[    .    1    .    2]" 2 
       571 1 13 TYR QE   1 25 ASN HD22 . . 4.690 4.379 4.114 4.696 0.006 10 0 "[    .    1    .    2]" 2 
       572 1 13 TYR HA   1 13 TYR QE   . . 4.880 4.625 4.581 4.666     .  0 0 "[    .    1    .    2]" 2 
       573 1 13 TYR QE   1 23 ILE HA   . . 4.790 4.508 4.305 4.608     .  0 0 "[    .    1    .    2]" 2 
       574 1 13 TYR QE   1 25 ASN HB3  . . 4.610 3.820 3.682 4.199     .  0 0 "[    .    1    .    2]" 2 
       575 1 13 TYR QE   1 25 ASN HB2  . . 3.980 2.275 2.095 2.674     .  0 0 "[    .    1    .    2]" 2 
       576 1 12 PRO HG3  1 13 TYR QE   . . 4.110 3.854 3.666 4.064     .  0 0 "[    .    1    .    2]" 2 
       577 1 17 GLU QB   1 35 HIS HB3  . . 5.100 3.256 2.893 3.802     .  0 0 "[    .    1    .    2]" 2 
       578 1 12 PRO HB2  1 13 TYR QE   . . 4.790 4.335 4.161 4.581     .  0 0 "[    .    1    .    2]" 2 
       579 1 13 TYR QE   1 23 ILE MG   . . 4.840 4.291 4.109 4.488     .  0 0 "[    .    1    .    2]" 2 
       580 1 13 TYR QE   1 28 LEU MD2  . . 5.350 4.616 4.463 4.849     .  0 0 "[    .    1    .    2]" 2 
       581 1 31 HIS HB2  1 32 GLN H    . . 4.250 4.135 3.949 4.237     .  0 0 "[    .    1    .    2]" 2 
       582 1 22 PHE QE   1 31 HIS HB2  . . 4.230 2.515 2.132 2.869     .  0 0 "[    .    1    .    2]" 2 
       583 1 26 SER HA   1 29 ILE HG12 . . 5.130 4.777 4.524 4.950     .  0 0 "[    .    1    .    2]" 2 
       584 1 28 LEU HA   1 31 HIS HB2  . . 3.900 3.757 3.576 3.880     .  0 0 "[    .    1    .    2]" 2 
       585 1 28 LEU MD1  1 31 HIS HB2  . . 4.490 4.182 3.980 4.358     .  0 0 "[    .    1    .    2]" 2 
       586 1 23 ILE HA   1 23 ILE HG13 . . 4.100 2.807 2.368 3.794     .  0 0 "[    .    1    .    2]" 2 
       587 1 29 ILE HA   1 32 GLN HB2  . . 3.580 2.519 2.312 2.838     .  0 0 "[    .    1    .    2]" 2 
       588 1 28 LEU MD1  1 32 GLN HB3  . . 4.990 4.630 4.273 4.914     .  0 0 "[    .    1    .    2]" 2 
       589 1 12 PRO QD   1 13 TYR QE   . . 4.740 4.642 4.431 4.747 0.007 20 0 "[    .    1    .    2]" 2 
       590 1 18 CYS HA   1 35 HIS HE1  . . 4.620 4.530 4.356 4.625 0.005 18 0 "[    .    1    .    2]" 2 
       591 1 14 GLU HA   1 21 ALA HA   . . 3.340 2.215 2.143 2.275     .  0 0 "[    .    1    .    2]" 2 
       592 1 11 LYS HA   1 12 PRO QD   . . 2.880 1.967 1.918 2.083     .  0 0 "[    .    1    .    2]" 2 
       593 1 12 PRO QD   1 23 ILE HA   . . 3.430 2.332 1.985 2.573     .  0 0 "[    .    1    .    2]" 2 
       594 1 18 CYS HB2  1 35 HIS HE1  . . 4.650 4.637 4.529 4.657 0.007 18 0 "[    .    1    .    2]" 2 
       595 1 18 CYS HB3  1 35 HIS HE1  . . 3.310 2.917 2.807 2.948     .  0 0 "[    .    1    .    2]" 2 
       596 1 11 LYS HB2  1 12 PRO QD   . . 4.340 3.957 3.624 4.090     .  0 0 "[    .    1    .    2]" 2 
       597 1 11 LYS HB3  1 12 PRO QD   . . 4.040 2.801 2.183 3.061     .  0 0 "[    .    1    .    2]" 2 
       598 1 11 LYS HG3  1 12 PRO QD   . . 4.960 2.816 2.611 3.515     .  0 0 "[    .    1    .    2]" 2 
       599 1 33 ARG HA   1 33 ARG HG3  . . 4.070 3.277 3.137 3.438     .  0 0 "[    .    1    .    2]" 2 
       600 1 30 VAL HA   1 33 ARG HG2  . . 4.830 3.757 3.521 3.940     .  0 0 "[    .    1    .    2]" 2 
       601 1 31 HIS HE1  1 34 THR MG   . . 4.570 4.196 2.801 4.566     .  0 0 "[    .    1    .    2]" 2 
       602 1 28 LEU HG   1 29 ILE HA   . . 4.520 3.104 2.967 3.252     .  0 0 "[    .    1    .    2]" 2 
       603 1 28 LEU HG   1 32 GLN HG2  . . 4.290 3.925 3.609 4.160     .  0 0 "[    .    1    .    2]" 2 
       604 1 28 LEU HG   1 29 ILE H    . . 4.830 2.940 2.711 3.140     .  0 0 "[    .    1    .    2]" 2 
       605 1 24 ARG QG   1 27 GLN H    . . 5.050 4.755 4.607 4.911     .  0 0 "[    .    1    .    2]" 2 
       606 1 40 GLY HA2  1 41 PRO QD   . . 3.560 2.475 1.929 3.468     .  0 0 "[    .    1    .    2]" 2 
       607 1 40 GLY HA3  1 41 PRO QD   . . 3.560 2.591 1.880 3.434     .  0 0 "[    .    1    .    2]" 2 
       608 1 24 ARG QG   1 27 GLN HG3  . . 4.610 3.259 3.016 3.589     .  0 0 "[    .    1    .    2]" 2 
       609 1 24 ARG QG   1 27 GLN HG2  . . 4.610 4.025 3.666 4.603     .  0 0 "[    .    1    .    2]" 2 
       610 1 23 ILE MG   1 24 ARG QG   . . 3.660 2.386 2.088 2.598     .  0 0 "[    .    1    .    2]" 2 
       611 1 12 PRO HG2  1 13 TYR QD   . . 4.980 2.228 2.033 2.397     .  0 0 "[    .    1    .    2]" 2 
       612 1 12 PRO HG2  1 13 TYR QE   . . 5.050 3.183 2.964 3.340     .  0 0 "[    .    1    .    2]" 2 
       613 1 11 LYS HA   1 12 PRO HG2  . . 4.940 4.325 4.247 4.502     .  0 0 "[    .    1    .    2]" 2 
       614 1 12 PRO HG2  1 13 TYR HA   . . 5.320 4.350 4.293 4.404     .  0 0 "[    .    1    .    2]" 2 
       615 1 11 LYS HA   1 12 PRO HG3  . . 4.760 4.359 4.325 4.465     .  0 0 "[    .    1    .    2]" 2 
       616 1 12 PRO HG3  1 23 ILE HA   . . 5.130 3.930 3.506 4.224     .  0 0 "[    .    1    .    2]" 2 
       617 1 20 LYS H    1 20 LYS HG2  . . 4.670 4.603 4.337 4.645     .  0 0 "[    .    1    .    2]" 2 
       618 1 22 PHE QD   1 28 LEU MD2  . . 4.580 3.510 3.222 3.877     .  0 0 "[    .    1    .    2]" 2 
       619 1 13 TYR HA   1 28 LEU MD2  . . 4.220 3.397 3.215 3.645     .  0 0 "[    .    1    .    2]" 2 
       620 1 15 CYS HA   1 28 LEU MD2  . . 4.430 2.935 2.533 3.312     .  0 0 "[    .    1    .    2]" 2 
       621 1 28 LEU HA   1 28 LEU MD2  . . 4.470 3.933 3.869 3.978     .  0 0 "[    .    1    .    2]" 2 
       622 1 11 LYS HA   1 11 LYS HG3  . . 4.110 2.250 2.161 2.424     .  0 0 "[    .    1    .    2]" 2 
       623 1 11 LYS HA   1 11 LYS HG2  . . 4.110 3.405 2.729 3.609     .  0 0 "[    .    1    .    2]" 2 
       624 1 11 LYS HG2  1 12 PRO QD   . . 4.960 3.595 2.679 4.001     .  0 0 "[    .    1    .    2]" 2 
       625 1 34 THR HB   1 35 HIS H    . . 4.820 3.900 3.802 4.069     .  0 0 "[    .    1    .    2]" 2 
       626 1 34 THR HA   1 34 THR HB   . . 3.020 2.458 2.389 2.505     .  0 0 "[    .    1    .    2]" 2 
       627 1  9 ARG QB   1 10 GLU H    . . 4.400 3.377 2.527 4.042     .  0 0 "[    .    1    .    2]" 2 
       628 1  9 ARG QB   1 11 LYS H    . . 4.230 3.582 2.520 4.219     .  0 0 "[    .    1    .    2]" 2 
       629 1 10 GLU H    1 10 GLU QB   . . 3.540 2.400 2.180 2.864     .  0 0 "[    .    1    .    2]" 2 
       630 1 10 GLU H    1 10 GLU QG   . . 4.520 3.207 2.162 4.097     .  0 0 "[    .    1    .    2]" 2 
       631 1 10 GLU QB   1 11 LYS H    . . 3.900 3.057 2.288 3.907 0.007 19 0 "[    .    1    .    2]" 2 
       632 1 11 LYS H    1 11 LYS QG   . . 4.190 3.496 2.811 4.002     .  0 0 "[    .    1    .    2]" 2 
       633 1 11 LYS HA   1 11 LYS QG   . . 3.570 2.209 2.140 2.347     .  0 0 "[    .    1    .    2]" 2 
       634 1 11 LYS QG   1 12 PRO HG2  . . 4.890 4.630 4.527 4.706     .  0 0 "[    .    1    .    2]" 2 
       635 1 11 LYS QG   1 12 PRO HG3  . . 5.200 5.089 4.943 5.207 0.007  5 0 "[    .    1    .    2]" 2 
       636 1 11 LYS QG   1 12 PRO QD   . . 4.100 2.637 2.554 2.720     .  0 0 "[    .    1    .    2]" 2 
       637 1 11 LYS QG   1 13 TYR H    . . 4.890 4.334 4.138 4.529     .  0 0 "[    .    1    .    2]" 2 
       638 1 11 LYS QG   1 23 ILE H    . . 4.160 3.166 2.833 3.589     .  0 0 "[    .    1    .    2]" 2 
       639 1 11 LYS QG   1 23 ILE HA   . . 4.440 2.621 2.412 2.797     .  0 0 "[    .    1    .    2]" 2 
       640 1 11 LYS QG   1 23 ILE QG   . . 4.340 2.270 1.957 2.872     .  0 0 "[    .    1    .    2]" 2 
       641 1 15 CYS HA   1 32 GLN QE   . . 3.870 2.956 2.496 3.424     .  0 0 "[    .    1    .    2]" 2 
       642 1 16 SER QB   1 17 GLU H    . . 4.270 3.676 3.366 4.033     .  0 0 "[    .    1    .    2]" 2 
       643 1 17 GLU H    1 17 GLU QG   . . 3.170 2.484 2.362 2.805     .  0 0 "[    .    1    .    2]" 2 
       644 1 17 GLU H    1 32 GLN QE   . . 4.920 3.843 2.946 4.500     .  0 0 "[    .    1    .    2]" 2 
       645 1 17 GLU QG   1 18 CYS H    . . 3.920 3.766 3.669 3.841     .  0 0 "[    .    1    .    2]" 2 
       646 1 17 GLU QG   1 19 GLY H    . . 5.340 5.196 5.078 5.327     .  0 0 "[    .    1    .    2]" 2 
       647 1 17 GLU QG   1 35 HIS HB3  . . 4.920 2.571 1.988 3.992     .  0 0 "[    .    1    .    2]" 2 
       648 1 17 GLU QG   1 35 HIS HD2  . . 4.810 3.099 2.695 3.561     .  0 0 "[    .    1    .    2]" 2 
       649 1 20 LYS H    1 20 LYS QG   . . 4.060 3.886 3.695 3.986     .  0 0 "[    .    1    .    2]" 2 
       650 1 20 LYS QG   1 21 ALA H    . . 2.960 1.824 1.773 1.872     .  0 0 "[    .    1    .    2]" 2 
       651 1 20 LYS QG   1 22 PHE QE   . . 4.300 3.126 2.720 4.152     .  0 0 "[    .    1    .    2]" 2 
       652 1 20 LYS QG   1 22 PHE HZ   . . 4.400 3.093 1.984 4.217     .  0 0 "[    .    1    .    2]" 2 
       653 1 20 LYS QD   1 22 PHE QE   . . 4.440 3.359 2.765 4.259     .  0 0 "[    .    1    .    2]" 2 
       654 1 20 LYS QD   1 22 PHE HZ   . . 3.830 2.488 1.990 3.721     .  0 0 "[    .    1    .    2]" 2 
       655 1 20 LYS QE   1 21 ALA H    . . 5.300 3.965 3.691 4.268     .  0 0 "[    .    1    .    2]" 2 
       656 1 20 LYS QE   1 31 HIS HE1  . . 5.340 3.603 2.535 4.433     .  0 0 "[    .    1    .    2]" 2 
       657 1 22 PHE HB2  1 27 GLN QG   . . 5.340 4.700 4.564 4.850     .  0 0 "[    .    1    .    2]" 2 
       658 1 22 PHE HB3  1 27 GLN QG   . . 4.100 3.476 3.320 3.641     .  0 0 "[    .    1    .    2]" 2 
       659 1 22 PHE QD   1 27 GLN QG   . . 4.750 4.147 3.934 4.329     .  0 0 "[    .    1    .    2]" 2 
       660 1 23 ILE H    1 23 ILE QG   . . 3.070 2.573 2.232 3.055     .  0 0 "[    .    1    .    2]" 2 
       661 1 23 ILE H    1 27 GLN QG   . . 5.340 3.524 3.193 3.989     .  0 0 "[    .    1    .    2]" 2 
       662 1 23 ILE QG   1 23 ILE MG   . . 3.030 2.156 1.950 2.402     .  0 0 "[    .    1    .    2]" 2 
       663 1 23 ILE MG   1 24 ARG QD   . . 4.810 3.375 2.434 4.191     .  0 0 "[    .    1    .    2]" 2 
       664 1 23 ILE QG   1 24 ARG H    . . 5.310 4.127 3.844 4.422     .  0 0 "[    .    1    .    2]" 2 
       665 1 23 ILE MD   1 27 GLN QE   . . 4.570 3.717 3.119 4.516     .  0 0 "[    .    1    .    2]" 2 
       666 1 24 ARG H    1 27 GLN QG   . . 3.440 2.276 2.155 2.385     .  0 0 "[    .    1    .    2]" 2 
       667 1 24 ARG HB2  1 27 GLN QG   . . 3.590 1.999 1.859 2.148     .  0 0 "[    .    1    .    2]" 2 
       668 1 24 ARG HB3  1 24 ARG QD   . . 3.710 2.467 2.070 2.946     .  0 0 "[    .    1    .    2]" 2 
       669 1 24 ARG QG   1 27 GLN QG   . . 3.970 3.120 2.888 3.461     .  0 0 "[    .    1    .    2]" 2 
       670 1 24 ARG QG   1 27 GLN QE   . . 4.250 3.606 3.111 4.172     .  0 0 "[    .    1    .    2]" 2 
       671 1 27 GLN H    1 27 GLN QG   . . 2.730 2.080 1.994 2.210     .  0 0 "[    .    1    .    2]" 2 
       672 1 27 GLN HA   1 27 GLN QG   . . 3.360 2.662 2.454 2.771     .  0 0 "[    .    1    .    2]" 2 
       673 1 27 GLN HA   1 27 GLN QE   . . 4.810 4.377 4.090 4.464     .  0 0 "[    .    1    .    2]" 2 
       674 1 27 GLN HB2  1 27 GLN QE   . . 4.260 3.819 2.273 4.213     .  0 0 "[    .    1    .    2]" 2 
       675 1 27 GLN HB3  1 27 GLN QE   . . 3.580 3.376 2.315 3.583 0.003 18 0 "[    .    1    .    2]" 2 
       676 1 27 GLN QG   1 28 LEU H    . . 4.020 3.815 3.635 3.907     .  0 0 "[    .    1    .    2]" 2 
       677 1 27 GLN QG   1 30 VAL MG2  . . 5.340 4.726 4.485 4.973     .  0 0 "[    .    1    .    2]" 2 
       678 1 28 LEU HA   1 32 GLN QG   . . 4.500 4.135 3.791 4.334     .  0 0 "[    .    1    .    2]" 2 
       679 1 28 LEU HG   1 32 GLN QG   . . 3.710 2.523 2.172 2.628     .  0 0 "[    .    1    .    2]" 2 
       680 1 28 LEU MD1  1 32 GLN QE   . . 3.500 2.868 2.404 3.229     .  0 0 "[    .    1    .    2]" 2 
       681 1 28 LEU MD2  1 32 GLN QG   . . 4.160 3.617 3.346 3.745     .  0 0 "[    .    1    .    2]" 2 
       682 1 28 LEU MD2  1 32 GLN QE   . . 3.850 3.314 2.854 3.526     .  0 0 "[    .    1    .    2]" 2 
       683 1 29 ILE H    1 32 GLN QG   . . 4.520 4.248 4.109 4.392     .  0 0 "[    .    1    .    2]" 2 
       684 1 29 ILE HA   1 32 GLN QG   . . 3.950 2.833 2.563 3.112     .  0 0 "[    .    1    .    2]" 2 
       685 1 29 ILE HA   1 32 GLN QE   . . 5.340 4.797 4.623 5.106     .  0 0 "[    .    1    .    2]" 2 
       686 1 30 VAL HA   1 33 ARG QB   . . 4.920 3.509 3.222 3.668     .  0 0 "[    .    1    .    2]" 2 
       687 1 31 HIS HD2  1 32 GLN QE   . . 5.340 4.905 4.660 5.240     .  0 0 "[    .    1    .    2]" 2 
       688 1 32 GLN H    1 32 GLN QG   . . 2.840 2.481 2.199 2.669     .  0 0 "[    .    1    .    2]" 2 
       689 1 32 GLN HA   1 32 GLN QG   . . 3.260 2.325 2.273 2.374     .  0 0 "[    .    1    .    2]" 2 
       690 1 32 GLN HA   1 32 GLN QE   . . 4.280 4.182 4.041 4.276     .  0 0 "[    .    1    .    2]" 2 
       691 1 32 GLN HB3  1 32 GLN QE   . . 4.160 3.439 3.216 3.702     .  0 0 "[    .    1    .    2]" 2 
       692 1 32 GLN QE   1 32 GLN QG   . . 2.890 2.077 2.066 2.128     .  0 0 "[    .    1    .    2]" 2 
       693 1 32 GLN QG   1 33 ARG H    . . 4.680 4.228 4.102 4.322     .  0 0 "[    .    1    .    2]" 2 
       694 1 32 GLN QG   1 35 HIS HD2  . . 4.090 3.835 3.538 4.085     .  0 0 "[    .    1    .    2]" 2 
       695 1 33 ARG H    1 33 ARG QB   . . 3.350 2.485 2.405 2.596     .  0 0 "[    .    1    .    2]" 2 
       696 1 33 ARG HA   1 36 SER QB   . . 4.520 3.118 2.688 3.826     .  0 0 "[    .    1    .    2]" 2 
       697 1 33 ARG QB   1 33 ARG QD   . . 3.140 2.231 2.040 2.376     .  0 0 "[    .    1    .    2]" 2 
       698 1 33 ARG QB   1 34 THR H    . . 3.810 2.629 2.492 2.831     .  0 0 "[    .    1    .    2]" 2 
       699 1 38 GLU H    1 38 GLU QB   . . 3.510 2.606 2.163 3.175     .  0 0 "[    .    1    .    2]" 2 
       700 1 40 GLY QA   1 41 PRO QD   . . 3.110 1.977 1.853 2.250     .  0 0 "[    .    1    .    2]" 2 
    stop_

save_



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