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
509445 2ytt 10178 cing 4-filtered-FRED Wattos check violation distance


data_2ytt


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                    3
    _Distance_constraint_stats_list.Viol_total                    0.016
    _Distance_constraint_stats_list.Viol_max                      0.001
    _Distance_constraint_stats_list.Viol_rms                      0.0000
    _Distance_constraint_stats_list.Viol_average_all_restraints   0.0000
    _Distance_constraint_stats_list.Viol_average_violations_only  0.0003
    _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 0.000 0.000 19 0 "[    .    1    .    2]" 
       1 18 CYS 0.001 0.001  5 0 "[    .    1    .    2]" 
       1 31 HIS 0.001 0.001  5 0 "[    .    1    .    2]" 
       1 35 HIS 0.000 0.000  . 0 "[    .    1    .    2]" 
       2  1 ZN  0.000 0.000 10 0 "[    .    1    .    2]" 
    stop_

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

        1 1 15 CYS SG  2  1 ZN  ZN  . 2.190 2.390 2.309 2.199 2.381     .  0 0 "[    .    1    .    2]" 1 
        2 1 15 CYS CB  2  1 ZN  ZN  . 3.250 3.510 3.399 3.251 3.506     .  0 0 "[    .    1    .    2]" 1 
        3 1 18 CYS SG  2  1 ZN  ZN  . 2.190 2.390 2.227 2.191 2.345     .  0 0 "[    .    1    .    2]" 1 
        4 1 18 CYS CB  2  1 ZN  ZN  . 3.250 3.510 3.473 3.290 3.510     . 10 0 "[    .    1    .    2]" 1 
        5 1 31 HIS NE2 2  1 ZN  ZN  .     . 2.100 2.036 1.919 2.099     .  0 0 "[    .    1    .    2]" 1 
        6 1 35 HIS NE2 2  1 ZN  ZN  .     . 2.100 2.023 1.904 2.093     .  0 0 "[    .    1    .    2]" 1 
        7 1 15 CYS SG  1 18 CYS SG  . 3.560 3.960 3.710 3.560 3.930     . 19 0 "[    .    1    .    2]" 1 
        8 1 15 CYS SG  1 31 HIS NE2 . 3.320 3.720 3.582 3.349 3.720     .  0 0 "[    .    1    .    2]" 1 
        9 1 15 CYS SG  1 35 HIS NE2 . 3.320 3.720 3.405 3.321 3.585     .  0 0 "[    .    1    .    2]" 1 
       10 1 18 CYS SG  1 31 HIS NE2 . 3.320 3.720 3.367 3.319 3.613 0.001  5 0 "[    .    1    .    2]" 1 
       11 1 18 CYS SG  1 35 HIS NE2 . 3.320 3.720 3.637 3.464 3.719     .  0 0 "[    .    1    .    2]" 1 
       12 1 31 HIS NE2 1 35 HIS NE2 . 3.000 3.600 3.310 3.052 3.526     .  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              307
    _Distance_constraint_stats_list.Viol_count                    17
    _Distance_constraint_stats_list.Viol_total                    0.592
    _Distance_constraint_stats_list.Viol_max                      0.005
    _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  0.0017
    _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 LYS 0.000 0.000  . 0 "[    .    1    .    2]" 
       1 12 PRO 0.022 0.005 18 0 "[    .    1    .    2]" 
       1 13 TYR 0.023 0.005 18 0 "[    .    1    .    2]" 
       1 14 GLN 0.000 0.000  . 0 "[    .    1    .    2]" 
       1 15 CYS 0.000 0.000 10 0 "[    .    1    .    2]" 
       1 16 SER 0.000 0.000  . 0 "[    .    1    .    2]" 
       1 17 GLU 0.000 0.000  . 0 "[    .    1    .    2]" 
       1 18 CYS 0.000 0.000  . 0 "[    .    1    .    2]" 
       1 19 GLY 0.000 0.000  . 0 "[    .    1    .    2]" 
       1 20 LYS 0.001 0.001 19 0 "[    .    1    .    2]" 
       1 21 SER 0.001 0.001 19 0 "[    .    1    .    2]" 
       1 22 PHE 0.000 0.000 10 0 "[    .    1    .    2]" 
       1 23 SER 0.000 0.000  . 0 "[    .    1    .    2]" 
       1 24 GLY 0.000 0.000  . 0 "[    .    1    .    2]" 
       1 25 SER 0.000 0.000  . 0 "[    .    1    .    2]" 
       1 26 TYR 0.000 0.000  . 0 "[    .    1    .    2]" 
       1 27 ARG 0.000 0.000 15 0 "[    .    1    .    2]" 
       1 28 LEU 0.000 0.000  . 0 "[    .    1    .    2]" 
       1 29 THR 0.005 0.005 17 0 "[    .    1    .    2]" 
       1 30 GLN 0.005 0.005 17 0 "[    .    1    .    2]" 
       1 31 HIS 0.000 0.000  . 0 "[    .    1    .    2]" 
       1 32 TRP 0.001 0.000  8 0 "[    .    1    .    2]" 
       1 33 ILE 0.000 0.000  . 0 "[    .    1    .    2]" 
       1 34 THR 0.000 0.000  . 0 "[    .    1    .    2]" 
       1 35 HIS 0.000 0.000  3 0 "[    .    1    .    2]" 
       1 36 THR 0.000 0.000  . 0 "[    .    1    .    2]" 
       1 37 ARG 0.000 0.000  . 0 "[    .    1    .    2]" 
       1 39 LYS 0.000 0.000  . 0 "[    .    1    .    2]" 
       1 40 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 16 SER H   1 17 GLU H    . . 4.480 2.589 1.983 3.265     .  0 0 "[    .    1    .    2]" 2 
         2 1 17 GLU H   1 18 CYS H    . . 3.450 2.721 1.804 3.196     .  0 0 "[    .    1    .    2]" 2 
         3 1 28 LEU HB3 1 29 THR H    . . 4.460 2.182 1.905 2.565     .  0 0 "[    .    1    .    2]" 2 
         4 1 17 GLU H   1 17 GLU HB2  . . 3.700 2.523 2.249 2.798     .  0 0 "[    .    1    .    2]" 2 
         5 1 28 LEU HB2 1 29 THR H    . . 4.460 3.603 3.425 3.794     .  0 0 "[    .    1    .    2]" 2 
         6 1 17 GLU H   1 17 GLU HB3  . . 3.700 3.520 2.279 3.699     .  0 0 "[    .    1    .    2]" 2 
         7 1 28 LEU MD2 1 29 THR H    . . 4.740 3.575 3.242 4.236     .  0 0 "[    .    1    .    2]" 2 
         8 1 17 GLU H   1 17 GLU HG3  . . 4.610 3.872 3.229 4.552     .  0 0 "[    .    1    .    2]" 2 
         9 1 32 TRP HB3 1 33 ILE H    . . 4.530 3.466 3.090 3.883     .  0 0 "[    .    1    .    2]" 2 
        10 1 32 TRP H   1 33 ILE H    . . 4.040 2.826 2.509 2.982     .  0 0 "[    .    1    .    2]" 2 
        11 1 33 ILE H   1 33 ILE HB   . . 3.470 2.594 2.459 2.688     .  0 0 "[    .    1    .    2]" 2 
        12 1 33 ILE H   1 33 ILE HG13 . . 3.890 2.513 1.901 3.572     .  0 0 "[    .    1    .    2]" 2 
        13 1 33 ILE H   1 33 ILE HG12 . . 3.890 3.089 1.913 3.886     .  0 0 "[    .    1    .    2]" 2 
        14 1 20 LYS QD  1 21 SER H    . . 5.500 4.419 2.801 5.496     .  0 0 "[    .    1    .    2]" 2 
        15 1 10 GLU HA  1 11 LYS H    . . 3.310 2.181 2.138 2.366     .  0 0 "[    .    1    .    2]" 2 
        16 1 11 LYS H   1 11 LYS QB   . . 3.750 2.405 2.158 2.808     .  0 0 "[    .    1    .    2]" 2 
        17 1 17 GLU HB2 1 18 CYS H    . . 4.090 2.706 2.179 3.906     .  0 0 "[    .    1    .    2]" 2 
        18 1 17 GLU HB3 1 18 CYS H    . . 4.090 3.243 2.324 3.656     .  0 0 "[    .    1    .    2]" 2 
        19 1 15 CYS HB3 1 20 LYS H    . . 4.310 2.132 1.900 2.519     .  0 0 "[    .    1    .    2]" 2 
        20 1 15 CYS HB2 1 20 LYS H    . . 4.310 3.714 2.995 4.243     .  0 0 "[    .    1    .    2]" 2 
        21 1 20 LYS H   1 20 LYS HB2  . . 3.940 2.719 2.398 3.876     .  0 0 "[    .    1    .    2]" 2 
        22 1 13 TYR HA  1 14 GLN H    . . 3.190 2.355 2.140 2.762     .  0 0 "[    .    1    .    2]" 2 
        23 1 36 THR HB  1 37 ARG H    . . 4.340 3.151 2.149 4.339     .  0 0 "[    .    1    .    2]" 2 
        24 1 32 TRP H   1 32 TRP HB3  . . 3.790 3.551 3.493 3.590     .  0 0 "[    .    1    .    2]" 2 
        25 1 13 TYR QB  1 14 GLN H    . . 4.220 3.740 3.276 3.910     .  0 0 "[    .    1    .    2]" 2 
        26 1 14 GLN H   1 14 GLN QG   . . 4.390 4.063 3.936 4.214     .  0 0 "[    .    1    .    2]" 2 
        27 1 14 GLN H   1 14 GLN HB2  . . 3.890 3.102 2.780 3.388     .  0 0 "[    .    1    .    2]" 2 
        28 1 14 GLN H   1 14 GLN HB3  . . 3.890 2.616 2.418 2.809     .  0 0 "[    .    1    .    2]" 2 
        29 1 37 ARG H   1 37 ARG QG   . . 4.530 2.589 1.988 3.547     .  0 0 "[    .    1    .    2]" 2 
        30 1 14 GLN H   1 28 LEU MD1  . . 4.510 3.670 3.145 4.499     .  0 0 "[    .    1    .    2]" 2 
        31 1 36 THR H   1 36 THR MG   . . 4.340 3.402 1.878 3.901     .  0 0 "[    .    1    .    2]" 2 
        32 1 14 GLN QG  1 19 GLY H    . . 4.930 4.795 4.555 4.930     .  0 0 "[    .    1    .    2]" 2 
        33 1 17 GLU H   1 19 GLY H    . . 4.660 4.073 3.095 4.567     .  0 0 "[    .    1    .    2]" 2 
        34 1 28 LEU H   1 29 THR H    . . 3.690 2.960 2.744 3.175     .  0 0 "[    .    1    .    2]" 2 
        35 1 27 ARG H   1 28 LEU H    . . 3.960 2.794 2.458 3.068     .  0 0 "[    .    1    .    2]" 2 
        36 1 28 LEU H   1 28 LEU HB3  . . 3.680 2.640 2.432 2.855     .  0 0 "[    .    1    .    2]" 2 
        37 1 28 LEU H   1 28 LEU HB2  . . 3.680 2.397 2.211 2.596     .  0 0 "[    .    1    .    2]" 2 
        38 1 28 LEU H   1 28 LEU MD1  . . 4.440 3.938 3.615 4.203     .  0 0 "[    .    1    .    2]" 2 
        39 1 28 LEU H   1 28 LEU MD2  . . 4.920 4.229 4.122 4.284     .  0 0 "[    .    1    .    2]" 2 
        40 1 13 TYR QB  1 28 LEU H    . . 5.270 4.653 4.142 5.243     .  0 0 "[    .    1    .    2]" 2 
        41 1 28 LEU MD1 1 32 TRP HE1  . . 4.100 2.102 1.859 2.793     .  0 0 "[    .    1    .    2]" 2 
        42 1 28 LEU MD2 1 32 TRP HE1  . . 4.710 2.656 2.269 3.012     .  0 0 "[    .    1    .    2]" 2 
        43 1 15 CYS H   1 22 PHE QE   . . 4.640 3.815 2.608 4.640     . 10 0 "[    .    1    .    2]" 2 
        44 1 15 CYS H   1 21 SER HA   . . 4.230 3.342 2.850 3.701     .  0 0 "[    .    1    .    2]" 2 
        45 1 14 GLN HA  1 15 CYS H    . . 3.280 2.155 2.139 2.221     .  0 0 "[    .    1    .    2]" 2 
        46 1 14 GLN QG  1 15 CYS H    . . 4.080 2.983 2.392 3.305     .  0 0 "[    .    1    .    2]" 2 
        47 1 15 CYS H   1 28 LEU MD1  . . 4.470 2.641 2.173 3.207     .  0 0 "[    .    1    .    2]" 2 
        48 1 33 ILE H   1 34 THR H    . . 3.700 2.874 2.684 3.005     .  0 0 "[    .    1    .    2]" 2 
        49 1 12 PRO HA  1 13 TYR H    . . 3.460 3.418 3.299 3.465 0.005 18 0 "[    .    1    .    2]" 2 
        50 1 13 TYR H   1 13 TYR QB   . . 3.660 2.642 2.398 2.942     .  0 0 "[    .    1    .    2]" 2 
        51 1 12 PRO HB3 1 13 TYR H    . . 4.550 4.352 4.283 4.502     .  0 0 "[    .    1    .    2]" 2 
        52 1 33 ILE HB  1 34 THR H    . . 4.290 2.628 2.431 2.941     .  0 0 "[    .    1    .    2]" 2 
        53 1 12 PRO HG2 1 13 TYR H    . . 4.750 2.893 2.700 3.343     .  0 0 "[    .    1    .    2]" 2 
        54 1 34 THR H   1 37 ARG QG   . . 5.500 4.892 4.397 5.481     .  0 0 "[    .    1    .    2]" 2 
        55 1 34 THR H   1 34 THR MG   . . 3.470 2.144 1.894 2.438     .  0 0 "[    .    1    .    2]" 2 
        56 1 22 PHE H   1 22 PHE QD   . . 3.720 3.063 2.041 3.615     .  0 0 "[    .    1    .    2]" 2 
        57 1 21 SER HA  1 22 PHE H    . . 3.230 2.271 2.139 2.401     .  0 0 "[    .    1    .    2]" 2 
        58 1 13 TYR QB  1 22 PHE H    . . 4.220 3.384 2.691 4.046     .  0 0 "[    .    1    .    2]" 2 
        59 1 14 GLN HA  1 22 PHE H    . . 4.390 3.672 2.790 4.140     .  0 0 "[    .    1    .    2]" 2 
        60 1 31 HIS H   1 32 TRP H    . . 3.850 2.564 2.326 2.826     .  0 0 "[    .    1    .    2]" 2 
        61 1 29 THR H   1 30 GLN H    . . 3.880 3.002 2.721 3.231     .  0 0 "[    .    1    .    2]" 2 
        62 1 30 GLN H   1 31 HIS H    . . 3.870 2.874 2.684 3.035     .  0 0 "[    .    1    .    2]" 2 
        63 1 29 THR HB  1 30 GLN H    . . 3.780 2.848 2.060 3.785 0.005 17 0 "[    .    1    .    2]" 2 
        64 1 28 LEU HA  1 31 HIS H    . . 4.140 3.650 3.510 3.796     .  0 0 "[    .    1    .    2]" 2 
        65 1 31 HIS H   1 31 HIS HB3  . . 3.610 2.229 2.197 2.269     .  0 0 "[    .    1    .    2]" 2 
        66 1 31 HIS H   1 31 HIS HB2  . . 3.610 2.956 2.829 3.084     .  0 0 "[    .    1    .    2]" 2 
        67 1 35 HIS H   1 35 HIS HD2  . . 4.670 3.512 2.890 4.014     .  0 0 "[    .    1    .    2]" 2 
        68 1 35 HIS H   1 36 THR H    . . 4.000 2.526 2.289 2.699     .  0 0 "[    .    1    .    2]" 2 
        69 1 34 THR H   1 35 HIS H    . . 3.710 2.825 2.566 3.001     .  0 0 "[    .    1    .    2]" 2 
        70 1 35 HIS H   1 35 HIS HB2  . . 4.030 2.550 2.383 2.739     .  0 0 "[    .    1    .    2]" 2 
        71 1 35 HIS H   1 35 HIS HB3  . . 4.030 3.609 3.579 3.666     .  0 0 "[    .    1    .    2]" 2 
        72 1 34 THR MG  1 35 HIS H    . . 4.480 3.362 1.923 3.994     .  0 0 "[    .    1    .    2]" 2 
        73 1 27 ARG H   1 27 ARG QD   . . 4.880 3.919 2.123 4.613     .  0 0 "[    .    1    .    2]" 2 
        74 1 26 TYR HB3 1 27 ARG H    . . 4.330 2.462 2.153 2.727     .  0 0 "[    .    1    .    2]" 2 
        75 1 26 TYR HB2 1 27 ARG H    . . 4.330 3.716 3.458 4.030     .  0 0 "[    .    1    .    2]" 2 
        76 1 27 ARG H   1 27 ARG QB   . . 3.440 2.267 2.137 2.504     .  0 0 "[    .    1    .    2]" 2 
        77 1 24 GLY H   1 27 ARG QB   . . 4.370 3.803 2.366 4.360     .  0 0 "[    .    1    .    2]" 2 
        78 1 13 TYR QD  1 24 GLY H    . . 4.650 3.655 2.701 4.637     .  0 0 "[    .    1    .    2]" 2 
        79 1 22 PHE HB2 1 24 GLY H    . . 4.550 3.597 2.799 4.451     .  0 0 "[    .    1    .    2]" 2 
        80 1 22 PHE HB3 1 24 GLY H    . . 4.550 3.624 3.025 4.514     .  0 0 "[    .    1    .    2]" 2 
        81 1 21 SER HA  1 22 PHE QD   . . 4.310 3.430 2.722 4.209     .  0 0 "[    .    1    .    2]" 2 
        82 1 22 PHE QD  1 28 LEU HA   . . 4.400 3.042 2.026 3.665     .  0 0 "[    .    1    .    2]" 2 
        83 1 13 TYR QB  1 22 PHE QD   . . 5.020 4.162 2.996 4.966     .  0 0 "[    .    1    .    2]" 2 
        84 1 22 PHE QD  1 27 ARG QB   . . 3.870 3.174 2.164 3.841     .  0 0 "[    .    1    .    2]" 2 
        85 1 22 PHE QD  1 28 LEU MD1  . . 3.700 2.120 1.890 2.332     .  0 0 "[    .    1    .    2]" 2 
        86 1 14 GLN QG  1 19 GLY HA2  . . 4.840 3.321 3.013 3.447     .  0 0 "[    .    1    .    2]" 2 
        87 1 29 THR HA  1 32 TRP H    . . 4.520 3.342 3.070 3.675     .  0 0 "[    .    1    .    2]" 2 
        88 1 15 CYS HB3 1 22 PHE QE   . . 4.530 3.480 2.502 4.475     .  0 0 "[    .    1    .    2]" 2 
        89 1 22 PHE QE  1 28 LEU HA   . . 5.000 3.600 2.370 4.506     .  0 0 "[    .    1    .    2]" 2 
        90 1 29 THR HA  1 32 TRP HB3  . . 4.140 3.888 3.560 4.089     .  0 0 "[    .    1    .    2]" 2 
        91 1 15 CYS HB2 1 22 PHE QE   . . 4.530 2.960 2.325 3.961     .  0 0 "[    .    1    .    2]" 2 
        92 1 20 LYS HB2 1 22 PHE QE   . . 4.460 3.135 2.004 4.428     .  0 0 "[    .    1    .    2]" 2 
        93 1 22 PHE QE  1 28 LEU MD1  . . 4.320 2.897 2.130 3.575     .  0 0 "[    .    1    .    2]" 2 
        94 1 21 SER QB  1 22 PHE H    . . 3.710 3.038 2.419 3.657     .  0 0 "[    .    1    .    2]" 2 
        95 1 21 SER H   1 21 SER QB   . . 3.450 2.567 2.286 2.921     .  0 0 "[    .    1    .    2]" 2 
        96 1 14 GLN HA  1 21 SER QB   . . 4.310 3.719 2.665 4.270     .  0 0 "[    .    1    .    2]" 2 
        97 1 20 LYS HA  1 21 SER QB   . . 4.450 4.201 3.932 4.440     .  0 0 "[    .    1    .    2]" 2 
        98 1 14 GLN QG  1 21 SER QB   . . 4.010 3.471 2.129 4.005     .  0 0 "[    .    1    .    2]" 2 
        99 1 22 PHE HB2 1 27 ARG QB   . . 4.320 3.377 2.632 4.315     .  0 0 "[    .    1    .    2]" 2 
       100 1 11 LYS QB  1 21 SER QB   . . 3.730 3.214 2.154 3.726     .  0 0 "[    .    1    .    2]" 2 
       101 1 28 LEU MD1 1 31 HIS HD2  . . 3.740 3.458 2.327 3.739     .  0 0 "[    .    1    .    2]" 2 
       102 1 28 LEU HA  1 28 LEU MD1  . . 3.360 2.477 2.035 2.647     .  0 0 "[    .    1    .    2]" 2 
       103 1 22 PHE HB3 1 27 ARG QB   . . 4.320 2.530 1.920 3.206     .  0 0 "[    .    1    .    2]" 2 
       104 1 22 PHE HZ  1 31 HIS HE1  . . 4.690 3.987 3.265 4.654     .  0 0 "[    .    1    .    2]" 2 
       105 1 37 ARG HA  1 37 ARG QD   . . 4.680 3.596 2.029 4.547     .  0 0 "[    .    1    .    2]" 2 
       106 1 20 LYS QD  1 22 PHE HZ   . . 4.940 3.175 2.067 4.913     .  0 0 "[    .    1    .    2]" 2 
       107 1 20 LYS HB3 1 22 PHE HZ   . . 4.830 3.098 2.259 4.547     .  0 0 "[    .    1    .    2]" 2 
       108 1 29 THR H   1 29 THR MG   . . 4.050 3.035 1.911 3.769     .  0 0 "[    .    1    .    2]" 2 
       109 1 29 THR MG  1 30 GLN H    . . 4.180 3.016 1.758 3.860     .  0 0 "[    .    1    .    2]" 2 
       110 1 27 ARG HA  1 27 ARG QD   . . 3.770 2.548 2.015 3.770     . 15 0 "[    .    1    .    2]" 2 
       111 1 29 THR HA  1 29 THR MG   . . 3.470 2.572 2.149 3.205     .  0 0 "[    .    1    .    2]" 2 
       112 1 27 ARG QB  1 27 ARG QD   . . 3.320 2.323 2.088 2.671     .  0 0 "[    .    1    .    2]" 2 
       113 1 34 THR HA  1 37 ARG QG   . . 4.620 3.323 2.346 4.482     .  0 0 "[    .    1    .    2]" 2 
       114 1 34 THR HA  1 34 THR MG   . . 3.330 2.626 2.280 3.205     .  0 0 "[    .    1    .    2]" 2 
       115 1 36 THR HA  1 36 THR MG   . . 3.370 2.499 2.235 3.196     .  0 0 "[    .    1    .    2]" 2 
       116 1 33 ILE HA  1 33 ILE HG13 . . 4.070 2.998 2.228 3.769     .  0 0 "[    .    1    .    2]" 2 
       117 1 33 ILE HA  1 33 ILE HG12 . . 4.070 2.821 2.480 3.479     .  0 0 "[    .    1    .    2]" 2 
       118 1 33 ILE HA  1 33 ILE MG   . . 3.480 2.406 2.283 2.488     .  0 0 "[    .    1    .    2]" 2 
       119 1 33 ILE H   1 34 THR MG   . . 5.080 4.170 3.963 4.349     .  0 0 "[    .    1    .    2]" 2 
       120 1 33 ILE HB  1 34 THR MG   . . 4.550 3.777 3.277 4.548     .  0 0 "[    .    1    .    2]" 2 
       121 1 28 LEU HA  1 31 HIS HD2  . . 4.690 4.046 3.462 4.564     .  0 0 "[    .    1    .    2]" 2 
       122 1 32 TRP HE3 1 35 HIS HD2  . . 4.700 4.621 4.492 4.700     .  3 0 "[    .    1    .    2]" 2 
       123 1 31 HIS HD2 1 35 HIS HD2  . . 4.750 4.158 3.576 4.740     .  0 0 "[    .    1    .    2]" 2 
       124 1 17 GLU HB2 1 35 HIS HD2  . . 4.940 3.105 2.380 4.836     .  0 0 "[    .    1    .    2]" 2 
       125 1 17 GLU HB3 1 35 HIS HD2  . . 4.940 3.562 2.896 4.532     .  0 0 "[    .    1    .    2]" 2 
       126 1 13 TYR QD  1 25 SER HB3  . . 5.010 4.305 3.395 5.009     .  0 0 "[    .    1    .    2]" 2 
       127 1 13 TYR QE  1 25 SER HB2  . . 4.680 3.231 2.084 4.382     .  0 0 "[    .    1    .    2]" 2 
       128 1 31 HIS HD2 1 32 TRP HD1  . . 4.660 2.200 2.001 2.786     .  0 0 "[    .    1    .    2]" 2 
       129 1 32 TRP HD1 1 35 HIS HD2  . . 4.760 4.322 3.874 4.744     .  0 0 "[    .    1    .    2]" 2 
       130 1 32 TRP HA  1 32 TRP HD1  . . 4.060 2.958 2.842 3.115     .  0 0 "[    .    1    .    2]" 2 
       131 1 28 LEU HA  1 32 TRP HD1  . . 4.550 3.513 3.225 3.933     .  0 0 "[    .    1    .    2]" 2 
       132 1 28 LEU HG  1 32 TRP HD1  . . 4.190 2.352 2.219 2.552     .  0 0 "[    .    1    .    2]" 2 
       133 1 28 LEU MD1 1 32 TRP HD1  . . 4.090 3.104 2.494 3.389     .  0 0 "[    .    1    .    2]" 2 
       134 1 28 LEU MD2 1 32 TRP HD1  . . 4.720 3.794 3.626 4.044     .  0 0 "[    .    1    .    2]" 2 
       135 1 26 TYR HA  1 29 THR MG   . . 4.730 3.769 2.059 4.693     .  0 0 "[    .    1    .    2]" 2 
       136 1 26 TYR HA  1 29 THR H    . . 4.580 3.833 3.342 4.425     .  0 0 "[    .    1    .    2]" 2 
       137 1 32 TRP HA  1 35 HIS H    . . 4.900 3.517 3.312 3.854     .  0 0 "[    .    1    .    2]" 2 
       138 1 31 HIS HD2 1 32 TRP HA   . . 4.260 3.231 2.389 4.191     .  0 0 "[    .    1    .    2]" 2 
       139 1 32 TRP HA  1 35 HIS HD2  . . 3.680 2.142 2.009 2.350     .  0 0 "[    .    1    .    2]" 2 
       140 1 25 SER HA  1 28 LEU H    . . 4.570 3.549 3.095 4.131     .  0 0 "[    .    1    .    2]" 2 
       141 1 13 TYR QD  1 25 SER HA   . . 4.520 3.086 2.213 3.815     .  0 0 "[    .    1    .    2]" 2 
       142 1 13 TYR QE  1 25 SER HA   . . 4.770 3.439 2.343 4.454     .  0 0 "[    .    1    .    2]" 2 
       143 1 13 TYR QB  1 25 SER HA   . . 4.830 3.666 2.835 4.509     .  0 0 "[    .    1    .    2]" 2 
       144 1 25 SER HA  1 28 LEU HB3  . . 4.340 3.136 2.488 3.753     .  0 0 "[    .    1    .    2]" 2 
       145 1 25 SER HA  1 28 LEU HB2  . . 4.340 3.339 2.627 4.036     .  0 0 "[    .    1    .    2]" 2 
       146 1 25 SER HA  1 28 LEU MD2  . . 4.360 3.482 3.024 3.993     .  0 0 "[    .    1    .    2]" 2 
       147 1 12 PRO HG2 1 13 TYR QB   . . 4.980 3.848 3.454 4.378     .  0 0 "[    .    1    .    2]" 2 
       148 1 13 TYR QB  1 28 LEU MD1  . . 3.930 2.666 2.187 3.152     .  0 0 "[    .    1    .    2]" 2 
       149 1 33 ILE MG  1 37 ARG QD   . . 4.840 3.261 2.140 4.123     .  0 0 "[    .    1    .    2]" 2 
       150 1 33 ILE MG  1 37 ARG QG   . . 4.410 2.718 1.876 3.997     .  0 0 "[    .    1    .    2]" 2 
       151 1 33 ILE MG  1 34 THR H    . . 4.530 3.416 3.164 3.845     .  0 0 "[    .    1    .    2]" 2 
       152 1 33 ILE H   1 33 ILE MG   . . 3.900 3.769 3.752 3.782     .  0 0 "[    .    1    .    2]" 2 
       153 1 33 ILE MG  1 34 THR HA   . . 4.580 3.487 3.210 3.935     .  0 0 "[    .    1    .    2]" 2 
       154 1 18 CYS HA  1 35 HIS HE1  . . 4.590 4.384 3.977 4.588     .  0 0 "[    .    1    .    2]" 2 
       155 1 28 LEU HA  1 31 HIS HB3  . . 4.490 2.847 2.546 3.083     .  0 0 "[    .    1    .    2]" 2 
       156 1 30 GLN HA  1 30 GLN HG3  . . 4.250 3.513 2.871 3.787     .  0 0 "[    .    1    .    2]" 2 
       157 1 20 LYS HA  1 21 SER H    . . 3.020 2.264 2.140 2.570     .  0 0 "[    .    1    .    2]" 2 
       158 1 20 LYS HA  1 20 LYS HG2  . . 3.990 2.938 2.277 3.673     .  0 0 "[    .    1    .    2]" 2 
       159 1 20 LYS HA  1 20 LYS QD   . . 4.450 3.492 2.244 4.318     .  0 0 "[    .    1    .    2]" 2 
       160 1 20 LYS HA  1 20 LYS HG3  . . 3.990 2.880 2.221 3.956     .  0 0 "[    .    1    .    2]" 2 
       161 1 10 GLU H   1 10 GLU HG2  . . 5.500 3.438 1.929 4.596     .  0 0 "[    .    1    .    2]" 2 
       162 1 10 GLU H   1 10 GLU HG3  . . 5.500 3.662 1.948 4.616     .  0 0 "[    .    1    .    2]" 2 
       163 1 14 GLN HA  1 21 SER HA   . . 3.530 2.359 2.000 2.779     .  0 0 "[    .    1    .    2]" 2 
       164 1 14 GLN QG  1 21 SER HA   . . 4.580 3.388 2.816 4.109     .  0 0 "[    .    1    .    2]" 2 
       165 1 13 TYR HA  1 28 LEU MD1  . . 4.740 3.594 2.765 4.160     .  0 0 "[    .    1    .    2]" 2 
       166 1 32 TRP HA  1 32 TRP HE3  . . 4.530 4.450 4.327 4.530 0.000  8 0 "[    .    1    .    2]" 2 
       167 1 29 THR HA  1 32 TRP HE3  . . 5.140 5.095 4.971 5.140 0.000  8 0 "[    .    1    .    2]" 2 
       168 1 28 LEU MD2 1 32 TRP HE3  . . 5.430 5.345 5.208 5.423     .  0 0 "[    .    1    .    2]" 2 
       169 1 17 GLU H   1 17 GLU HG2  . . 4.610 3.238 1.921 4.562     .  0 0 "[    .    1    .    2]" 2 
       170 1 10 GLU HA  1 11 LYS QB   . . 5.040 4.316 4.154 4.498     .  0 0 "[    .    1    .    2]" 2 
       171 1 37 ARG HA  1 37 ARG QG   . . 3.880 2.855 2.161 3.344     .  0 0 "[    .    1    .    2]" 2 
       172 1 33 ILE H   1 33 ILE MD   . . 4.440 3.155 1.924 3.617     .  0 0 "[    .    1    .    2]" 2 
       173 1 30 GLN HA  1 33 ILE MD   . . 3.630 2.392 1.943 3.527     .  0 0 "[    .    1    .    2]" 2 
       174 1 33 ILE HB  1 33 ILE MD   . . 3.560 2.532 2.089 3.230     .  0 0 "[    .    1    .    2]" 2 
       175 1 20 LYS H   1 20 LYS HB3  . . 3.940 3.380 2.483 3.845     .  0 0 "[    .    1    .    2]" 2 
       176 1 20 LYS HB3 1 22 PHE QE   . . 4.460 2.635 2.002 4.452     .  0 0 "[    .    1    .    2]" 2 
       177 1 20 LYS HB2 1 22 PHE HZ   . . 4.830 3.719 2.832 4.627     .  0 0 "[    .    1    .    2]" 2 
       178 1 14 GLN HA  1 14 GLN QG   . . 3.930 2.511 2.417 2.790     .  0 0 "[    .    1    .    2]" 2 
       179 1 14 GLN QG  1 19 GLY HA3  . . 4.840 4.660 4.203 4.837     .  0 0 "[    .    1    .    2]" 2 
       180 1 30 GLN HA  1 30 GLN HG2  . . 4.250 2.977 2.202 4.244     .  0 0 "[    .    1    .    2]" 2 
       181 1 13 TYR H   1 13 TYR QE   . . 5.100 4.930 4.558 5.101 0.001 18 0 "[    .    1    .    2]" 2 
       182 1 13 TYR QE  1 25 SER HB3  . . 4.680 3.198 2.070 4.541     .  0 0 "[    .    1    .    2]" 2 
       183 1 18 CYS HB2 1 35 HIS HE1  . . 3.910 3.602 3.169 3.904     .  0 0 "[    .    1    .    2]" 2 
       184 1 12 PRO HG2 1 13 TYR QE   . . 4.740 3.165 2.251 3.762     .  0 0 "[    .    1    .    2]" 2 
       185 1 12 PRO HG3 1 13 TYR QE   . . 5.430 3.977 3.437 4.775     .  0 0 "[    .    1    .    2]" 2 
       186 1 13 TYR QE  1 28 LEU MD2  . . 4.910 4.476 3.454 4.832     .  0 0 "[    .    1    .    2]" 2 
       187 1 26 TYR QE  1 30 GLN HG2  . . 4.580 3.760 2.530 4.564     .  0 0 "[    .    1    .    2]" 2 
       188 1 26 TYR QE  1 30 GLN HG3  . . 4.580 3.733 2.329 4.560     .  0 0 "[    .    1    .    2]" 2 
       189 1 20 LYS QD  1 31 HIS HE1  . . 4.050 3.353 2.012 4.047     .  0 0 "[    .    1    .    2]" 2 
       190 1 18 CYS HB3 1 19 GLY H    . . 5.010 3.850 3.769 3.978     .  0 0 "[    .    1    .    2]" 2 
       191 1 18 CYS HB2 1 19 GLY H    . . 5.010 3.565 3.190 3.816     .  0 0 "[    .    1    .    2]" 2 
       192 1 18 CYS HB3 1 35 HIS HE1  . . 3.910 2.128 2.001 2.344     .  0 0 "[    .    1    .    2]" 2 
       193 1 12 PRO HB2 1 13 TYR H    . . 4.550 3.698 3.578 3.962     .  0 0 "[    .    1    .    2]" 2 
       194 1 15 CYS H   1 15 CYS HB3  . . 3.650 2.553 2.230 2.845     .  0 0 "[    .    1    .    2]" 2 
       195 1 15 CYS H   1 15 CYS HB2  . . 3.650 2.540 2.269 2.956     .  0 0 "[    .    1    .    2]" 2 
       196 1 15 CYS HB3 1 31 HIS HD2  . . 4.110 3.857 3.325 4.107     .  0 0 "[    .    1    .    2]" 2 
       197 1 15 CYS HB2 1 31 HIS HD2  . . 4.110 2.832 2.351 3.174     .  0 0 "[    .    1    .    2]" 2 
       198 1 14 GLN HA  1 15 CYS HB3  . . 4.810 4.605 4.398 4.798     .  0 0 "[    .    1    .    2]" 2 
       199 1 14 GLN HA  1 15 CYS HB2  . . 4.810 4.576 4.392 4.804     .  0 0 "[    .    1    .    2]" 2 
       200 1 15 CYS HB3 1 28 LEU MD1  . . 4.280 3.605 3.121 4.007     .  0 0 "[    .    1    .    2]" 2 
       201 1 15 CYS HB2 1 28 LEU MD1  . . 4.280 2.303 1.984 2.787     .  0 0 "[    .    1    .    2]" 2 
       202 1 27 ARG QB  1 28 LEU H    . . 4.440 2.503 2.067 2.933     .  0 0 "[    .    1    .    2]" 2 
       203 1 28 LEU MD1 1 32 TRP HZ2  . . 5.160 3.932 3.445 4.622     .  0 0 "[    .    1    .    2]" 2 
       204 1 28 LEU MD2 1 32 TRP HZ2  . . 5.330 3.256 3.052 3.486     .  0 0 "[    .    1    .    2]" 2 
       205 1 39 LYS HA  1 40 PRO HD2  . . 3.570 2.289 2.000 2.434     .  0 0 "[    .    1    .    2]" 2 
       206 1 39 LYS HA  1 40 PRO HD3  . . 3.570 2.299 2.259 2.787     .  0 0 "[    .    1    .    2]" 2 
       207 1 32 TRP H   1 32 TRP HB2  . . 3.790 2.290 2.186 2.379     .  0 0 "[    .    1    .    2]" 2 
       208 1 20 LYS H   1 20 LYS QD   . . 4.740 4.334 2.882 4.730     .  0 0 "[    .    1    .    2]" 2 
       209 1 32 TRP HB2 1 33 ILE H    . . 4.530 2.920 2.648 3.309     .  0 0 "[    .    1    .    2]" 2 
       210 1 29 THR HA  1 32 TRP HB2  . . 4.140 2.330 2.043 2.537     .  0 0 "[    .    1    .    2]" 2 
       211 1 11 LYS HA  1 12 PRO HD2  . . 3.260 2.311 2.253 2.503     .  0 0 "[    .    1    .    2]" 2 
       212 1 11 LYS HA  1 12 PRO HD3  . . 3.260 2.276 2.260 2.347     .  0 0 "[    .    1    .    2]" 2 
       213 1 11 LYS QB  1 12 PRO HD2  . . 4.140 2.256 2.004 2.499     .  0 0 "[    .    1    .    2]" 2 
       214 1 11 LYS QB  1 12 PRO HD3  . . 4.140 3.564 3.375 3.744     .  0 0 "[    .    1    .    2]" 2 
       215 1 27 ARG H   1 27 ARG HG3  . . 4.900 3.856 2.598 4.554     .  0 0 "[    .    1    .    2]" 2 
       216 1 27 ARG H   1 27 ARG HG2  . . 4.900 3.664 2.086 4.632     .  0 0 "[    .    1    .    2]" 2 
       217 1 28 LEU HA  1 31 HIS HB2  . . 4.490 4.256 4.008 4.474     .  0 0 "[    .    1    .    2]" 2 
       218 1 12 PRO HG3 1 13 TYR QD   . . 5.010 3.974 3.451 4.831     .  0 0 "[    .    1    .    2]" 2 
       219 1 11 LYS HA  1 12 PRO HG2  . . 5.100 4.441 4.395 4.598     .  0 0 "[    .    1    .    2]" 2 
       220 1 12 PRO HG2 1 13 TYR HA   . . 5.500 4.763 4.503 4.965     .  0 0 "[    .    1    .    2]" 2 
       221 1 11 LYS HA  1 12 PRO HG3  . . 4.800 4.424 4.392 4.538     .  0 0 "[    .    1    .    2]" 2 
       222 1 13 TYR H   1 13 TYR QD   . . 4.010 3.099 2.321 3.518     .  0 0 "[    .    1    .    2]" 2 
       223 1 34 THR HB  1 35 HIS H    . . 4.900 3.827 3.485 4.122     .  0 0 "[    .    1    .    2]" 2 
       224 1 13 TYR HA  1 13 TYR QD   . . 3.800 2.733 2.182 3.149     .  0 0 "[    .    1    .    2]" 2 
       225 1 26 TYR HA  1 26 TYR QD   . . 3.780 2.900 2.440 3.202     .  0 0 "[    .    1    .    2]" 2 
       226 1 13 TYR QD  1 25 SER HB2  . . 5.010 4.239 3.391 5.008     .  0 0 "[    .    1    .    2]" 2 
       227 1 12 PRO HG2 1 13 TYR QD   . . 4.030 2.429 1.997 3.377     .  0 0 "[    .    1    .    2]" 2 
       228 1 13 TYR QD  1 28 LEU MD2  . . 3.870 2.932 2.057 3.628     .  0 0 "[    .    1    .    2]" 2 
       229 1 14 GLN H   1 28 LEU MD2  . . 4.570 4.056 3.436 4.503     .  0 0 "[    .    1    .    2]" 2 
       230 1 13 TYR HA  1 28 LEU MD2  . . 4.020 3.365 2.788 3.927     .  0 0 "[    .    1    .    2]" 2 
       231 1 28 LEU HA  1 28 LEU MD2  . . 4.290 3.902 3.851 3.947     .  0 0 "[    .    1    .    2]" 2 
       232 1 13 TYR QB  1 28 LEU MD2  . . 3.560 2.922 1.921 3.536     .  0 0 "[    .    1    .    2]" 2 
       233 1 29 THR H   1 29 THR HB   . . 3.700 2.840 2.457 3.624     .  0 0 "[    .    1    .    2]" 2 
       234 1 27 ARG HA  1 27 ARG HG3  . . 4.160 3.125 2.188 3.782     .  0 0 "[    .    1    .    2]" 2 
       235 1 27 ARG HA  1 27 ARG HG2  . . 4.160 3.142 2.226 3.818     .  0 0 "[    .    1    .    2]" 2 
       236 1 10 GLU H   1 10 GLU QG   . . 4.840 3.003 1.908 4.083     .  0 0 "[    .    1    .    2]" 2 
       237 1 11 LYS QB  1 12 PRO QD   . . 3.530 2.232 1.989 2.464     .  0 0 "[    .    1    .    2]" 2 
       238 1 11 LYS QG  1 12 PRO QD   . . 4.820 3.116 2.349 3.761     .  0 0 "[    .    1    .    2]" 2 
       239 1 12 PRO QB  1 13 TYR QD   . . 5.000 3.361 2.058 4.143     .  0 0 "[    .    1    .    2]" 2 
       240 1 12 PRO QD  1 13 TYR H    . . 4.270 2.731 2.650 2.944     .  0 0 "[    .    1    .    2]" 2 
       241 1 12 PRO QD  1 13 TYR QD   . . 4.800 3.624 2.553 3.970     .  0 0 "[    .    1    .    2]" 2 
       242 1 13 TYR QB  1 22 PHE QB   . . 4.150 3.335 2.623 4.122     .  0 0 "[    .    1    .    2]" 2 
       243 1 13 TYR QB  1 28 LEU QB   . . 4.150 2.880 2.427 3.688     .  0 0 "[    .    1    .    2]" 2 
       244 1 13 TYR QD  1 24 GLY QA   . . 4.500 3.881 2.551 4.489     .  0 0 "[    .    1    .    2]" 2 
       245 1 13 TYR QE  1 24 GLY QA   . . 4.540 3.849 2.422 4.498     .  0 0 "[    .    1    .    2]" 2 
       246 1 13 TYR QE  1 25 SER QB   . . 4.000 2.651 2.021 3.945     .  0 0 "[    .    1    .    2]" 2 
       247 1 14 GLN HA  1 15 CYS QB   . . 4.230 4.083 4.066 4.100     .  0 0 "[    .    1    .    2]" 2 
       248 1 14 GLN QB  1 21 SER QB   . . 4.480 3.642 2.525 4.480     .  0 0 "[    .    1    .    2]" 2 
       249 1 14 GLN QG  1 19 GLY QA   . . 3.960 3.253 2.950 3.377     .  0 0 "[    .    1    .    2]" 2 
       250 1 14 GLN QE  1 19 GLY QA   . . 4.520 3.332 2.003 4.441     .  0 0 "[    .    1    .    2]" 2 
       251 1 15 CYS QB  1 18 CYS H    . . 4.250 3.596 3.089 3.846     .  0 0 "[    .    1    .    2]" 2 
       252 1 15 CYS QB  1 19 GLY H    . . 3.890 2.867 2.239 3.116     .  0 0 "[    .    1    .    2]" 2 
       253 1 15 CYS QB  1 20 LYS H    . . 3.570 2.119 1.890 2.500     .  0 0 "[    .    1    .    2]" 2 
       254 1 15 CYS QB  1 22 PHE QD   . . 5.090 3.778 2.827 4.358     .  0 0 "[    .    1    .    2]" 2 
       255 1 15 CYS QB  1 22 PHE QE   . . 3.880 2.777 2.140 3.575     .  0 0 "[    .    1    .    2]" 2 
       256 1 15 CYS QB  1 28 LEU MD1  . . 3.590 2.276 1.965 2.736     .  0 0 "[    .    1    .    2]" 2 
       257 1 15 CYS QB  1 31 HIS HD2  . . 3.410 2.761 2.306 3.073     .  0 0 "[    .    1    .    2]" 2 
       258 1 17 GLU H   1 17 GLU QG   . . 3.880 2.962 1.907 3.877     .  0 0 "[    .    1    .    2]" 2 
       259 1 17 GLU HA  1 17 GLU QG   . . 3.720 2.611 2.155 3.089     .  0 0 "[    .    1    .    2]" 2 
       260 1 17 GLU QB  1 18 CYS H    . . 3.570 2.486 2.146 2.948     .  0 0 "[    .    1    .    2]" 2 
       261 1 18 CYS H   1 18 CYS QB   . . 3.670 2.941 2.811 3.099     .  0 0 "[    .    1    .    2]" 2 
       262 1 18 CYS QB  1 19 GLY H    . . 4.380 3.281 3.045 3.397     .  0 0 "[    .    1    .    2]" 2 
       263 1 18 CYS QB  1 35 HIS HE1  . . 3.300 2.113 1.982 2.325     .  0 0 "[    .    1    .    2]" 2 
       264 1 20 LYS H   1 20 LYS QB   . . 3.320 2.552 2.310 3.223     .  0 0 "[    .    1    .    2]" 2 
       265 1 20 LYS H   1 20 LYS QG   . . 4.550 3.560 2.175 4.333     .  0 0 "[    .    1    .    2]" 2 
       266 1 20 LYS HA  1 20 LYS QG   . . 3.490 2.421 2.189 3.335     .  0 0 "[    .    1    .    2]" 2 
       267 1 20 LYS QB  1 21 SER H    . . 3.830 3.079 2.298 3.790     .  0 0 "[    .    1    .    2]" 2 
       268 1 20 LYS QB  1 22 PHE QE   . . 3.880 2.352 1.784 3.072     .  0 0 "[    .    1    .    2]" 2 
       269 1 20 LYS QB  1 22 PHE HZ   . . 4.130 2.895 2.234 3.538     .  0 0 "[    .    1    .    2]" 2 
       270 1 20 LYS QG  1 21 SER H    . . 4.300 3.363 1.824 4.301 0.001 19 0 "[    .    1    .    2]" 2 
       271 1 20 LYS QG  1 22 PHE HZ   . . 4.640 3.543 1.993 4.613     .  0 0 "[    .    1    .    2]" 2 
       272 1 22 PHE H   1 22 PHE QB   . . 3.620 2.754 2.546 3.031     .  0 0 "[    .    1    .    2]" 2 
       273 1 22 PHE QB  1 24 GLY H    . . 3.940 3.168 2.711 3.873     .  0 0 "[    .    1    .    2]" 2 
       274 1 22 PHE QB  1 27 ARG QB   . . 3.770 2.444 1.879 3.019     .  0 0 "[    .    1    .    2]" 2 
       275 1 22 PHE QB  1 28 LEU QB   . . 4.390 3.026 2.660 3.413     .  0 0 "[    .    1    .    2]" 2 
       276 1 22 PHE QB  1 28 LEU MD1  . . 4.500 2.921 1.963 3.805     .  0 0 "[    .    1    .    2]" 2 
       277 1 22 PHE QD  1 28 LEU QB   . . 4.480 3.444 2.489 4.176     .  0 0 "[    .    1    .    2]" 2 
       278 1 22 PHE QE  1 31 HIS QB   . . 4.440 2.860 2.070 3.614     .  0 0 "[    .    1    .    2]" 2 
       279 1 22 PHE HZ  1 31 HIS QB   . . 4.610 2.944 1.975 3.872     .  0 0 "[    .    1    .    2]" 2 
       280 1 23 SER QB  1 24 GLY H    . . 4.110 3.728 2.382 4.059     .  0 0 "[    .    1    .    2]" 2 
       281 1 25 SER HA  1 28 LEU QB   . . 3.590 2.856 2.400 3.424     .  0 0 "[    .    1    .    2]" 2 
       282 1 26 TYR QB  1 27 ARG H    . . 3.700 2.427 2.136 2.686     .  0 0 "[    .    1    .    2]" 2 
       283 1 27 ARG H   1 27 ARG QG   . . 4.290 3.225 2.066 4.065     .  0 0 "[    .    1    .    2]" 2 
       284 1 27 ARG HA  1 27 ARG QG   . . 3.600 2.583 2.167 2.895     .  0 0 "[    .    1    .    2]" 2 
       285 1 28 LEU H   1 28 LEU QB   . . 3.160 2.218 2.140 2.273     .  0 0 "[    .    1    .    2]" 2 
       286 1 28 LEU HA  1 31 HIS QB   . . 3.610 2.806 2.520 3.028     .  0 0 "[    .    1    .    2]" 2 
       287 1 28 LEU QB  1 29 THR H    . . 3.640 2.163 1.896 2.516     .  0 0 "[    .    1    .    2]" 2 
       288 1 28 LEU MD1 1 31 HIS QB   . . 4.390 3.976 3.058 4.309     .  0 0 "[    .    1    .    2]" 2 
       289 1 28 LEU MD1 1 32 TRP QB   . . 5.340 5.113 4.558 5.327     .  0 0 "[    .    1    .    2]" 2 
       290 1 28 LEU MD2 1 32 TRP QB   . . 4.620 4.551 4.360 4.619     .  0 0 "[    .    1    .    2]" 2 
       291 1 29 THR HA  1 32 TRP QB   . . 3.490 2.313 2.031 2.514     .  0 0 "[    .    1    .    2]" 2 
       292 1 30 GLN H   1 30 GLN QB   . . 3.670 2.385 2.171 2.533     .  0 0 "[    .    1    .    2]" 2 
       293 1 30 GLN H   1 30 GLN QG   . . 3.370 2.368 2.008 2.811     .  0 0 "[    .    1    .    2]" 2 
       294 1 30 GLN HA  1 30 GLN QG   . . 3.600 2.760 2.166 3.497     .  0 0 "[    .    1    .    2]" 2 
       295 1 30 GLN QB  1 31 HIS H    . . 4.000 2.805 2.307 3.603     .  0 0 "[    .    1    .    2]" 2 
       296 1 31 HIS H   1 31 HIS QB   . . 3.130 2.166 2.142 2.197     .  0 0 "[    .    1    .    2]" 2 
       297 1 31 HIS QB  1 32 TRP H    . . 4.250 2.681 2.437 3.085     .  0 0 "[    .    1    .    2]" 2 
       298 1 32 TRP H   1 32 TRP QB   . . 3.300 2.264 2.165 2.347     .  0 0 "[    .    1    .    2]" 2 
       299 1 32 TRP HA  1 35 HIS QB   . . 4.670 3.685 3.184 4.286     .  0 0 "[    .    1    .    2]" 2 
       300 1 32 TRP QB  1 32 TRP HE3  . . 3.670 2.388 2.378 2.400     .  0 0 "[    .    1    .    2]" 2 
       301 1 32 TRP QB  1 33 ILE H    . . 3.830 2.774 2.505 3.135     .  0 0 "[    .    1    .    2]" 2 
       302 1 33 ILE H   1 33 ILE QG   . . 3.350 2.117 1.890 2.960     .  0 0 "[    .    1    .    2]" 2 
       303 1 33 ILE HA  1 33 ILE QG   . . 3.550 2.494 2.203 3.011     .  0 0 "[    .    1    .    2]" 2 
       304 1 33 ILE QG  1 34 THR H    . . 4.970 4.089 3.884 4.473     .  0 0 "[    .    1    .    2]" 2 
       305 1 35 HIS H   1 35 HIS QB   . . 3.410 2.499 2.350 2.666     .  0 0 "[    .    1    .    2]" 2 
       306 1 39 LYS HA  1 40 PRO QD   . . 3.130 2.034 1.958 2.111     .  0 0 "[    .    1    .    2]" 2 
       307 1 39 LYS QB  1 40 PRO QD   . . 4.540 2.337 1.971 3.777     .  0 0 "[    .    1    .    2]" 2 
    stop_

save_



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