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
508392 2eow 10207 cing 4-filtered-FRED Wattos check violation distance


data_2eow


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                    10
    _Distance_constraint_stats_list.Viol_total                    0.111
    _Distance_constraint_stats_list.Viol_max                      0.001
    _Distance_constraint_stats_list.Viol_rms                      0.0001
    _Distance_constraint_stats_list.Viol_average_all_restraints   0.0000
    _Distance_constraint_stats_list.Viol_average_violations_only  0.0006
    _Distance_constraint_stats_list.Cutoff_violation_report       0.500
    _Distance_constraint_stats_list.Details                       
;
Description of the tags in this list:
*  1 * Administrative tag
*  2 * Administrative tag
*  3 * Administrative tag
*  4 * ID of the restraint list.                                                              
*  5 * Number of restraints in list.                                                          
*  6 * Number of violated restraints (each model violation is used).                          
*  7 * Sum of violations in Angstrom.                                                         
*  8 * Maximum violation of a restraint without averaging in any way.                         
*  9 * Rms of violations over all restraints.                                                 
*  10 * Average violation over all restraints.                                                 
*  11 * Average violation over violated restraints.                                            
           This violation is averaged over only those models in which the restraint is violated.   
           These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).     
*  12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
*  13 * This tag                                                                               

Description of the tags in the per residue table below:
*  1 * Chain identifier (can be absent if none defined)                   
*  2 * Residue number                                                     
*  3 * Residue name                                                       
*  4 * Maximum violation in ensemble of models (without any averaging)
*  5 * Model number with the maximum violation
*  6 * Number of models with a violation above cutoff
*  7 * List of models (1 character per model) with a violation above cutoff.
           An '*' marks a violation above the cutoff. A '+' indicates the largest
           violation above the cutoff and a '-' marks the smallest violation over cutoff.
           For models  5, 15, 25,... a ' ' is replaced by a '.'.
           For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
*  8 * Administrative tag
*  9 * Administrative tag

Description of the tags in the per restraint table below:
*  1 * Restraint ID within restraint list.                                
           First node, FIRST member, first atom's:                              
*  2 * Chain identifier (can be absent if none defined)                   
*  3 * Residue number                                                     
*  4 * Residue name                                                       
*  5 * Name of (pseudo-)atom                                              
           First node, SECOND member, first atom's:                             
*  6 * Chain identifier (can be absent if none defined)                   
*  7 * Residue number                                                     
*  8 * Residue name                                                       
*  9 * Name of (pseudo-)atom                                              
           FIRST node's:
*  10 * Target distance value (Angstrom)
*  11 * Lower bound distance (Angstrom)
*  12 * Upper bound distance (Angstrom)
*  13 * Average distance in ensemble of models
*  14 * Minimum distance in ensemble of models
*  15 * Maximum distance in ensemble of models
*  16 * Maximum violation (without any averaging)
*  17 * Model number with the maximum violation
*  18 * Number of models with a violation above cutoff
*  19 * List of models with a violation above cutoff. See description above.
*  20 * Administrative tag
*  21 * Administrative tag
;


    loop_
       _Distance_constraint_stats_per_res.Atom_entity_assembly_ID
       _Distance_constraint_stats_per_res.Atom_comp_index_ID
       _Distance_constraint_stats_per_res.Atom_comp_ID
       _Distance_constraint_stats_per_res.Total_violation
       _Distance_constraint_stats_per_res.Max_violation
       _Distance_constraint_stats_per_res.Max_violation_model_number
       _Distance_constraint_stats_per_res.Over_cutoff_viol_count
       _Distance_constraint_stats_per_res.Over_cutoff_viol_per_model

       1 15 CYS 0.002 0.001 20 0 "[    .    1    .    2]" 
       1 18 CYS 0.002 0.001 15 0 "[    .    1    .    2]" 
       1 31 HIS 0.000 0.000 16 0 "[    .    1    .    2]" 
       1 35 HIS 0.002 0.001 14 0 "[    .    1    .    2]" 
       2  1 ZN  0.005 0.001 15 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 2.337 2.189 2.390 0.001 15 0 "[    .    1    .    2]" 1 
        2 1 15 CYS CB  2  1 ZN  ZN  . 3.250 3.510 3.307 3.249 3.444 0.001 20 0 "[    .    1    .    2]" 1 
        3 1 18 CYS SG  2  1 ZN  ZN  . 2.190 2.390 2.272 2.193 2.389     .  0 0 "[    .    1    .    2]" 1 
        4 1 18 CYS CB  2  1 ZN  ZN  . 3.250 3.510 3.428 3.249 3.510 0.001 15 0 "[    .    1    .    2]" 1 
        5 1 31 HIS NE2 2  1 ZN  ZN  .     . 2.100 2.016 1.901 2.091     .  0 0 "[    .    1    .    2]" 1 
        6 1 35 HIS NE2 2  1 ZN  ZN  .     . 2.100 1.976 1.899 2.093 0.001 14 0 "[    .    1    .    2]" 1 
        7 1 15 CYS SG  1 18 CYS SG  . 3.560 3.960 3.879 3.713 3.959     .  0 0 "[    .    1    .    2]" 1 
        8 1 15 CYS SG  1 31 HIS NE2 . 3.320 3.720 3.481 3.322 3.720 0.000 16 0 "[    .    1    .    2]" 1 
        9 1 15 CYS SG  1 35 HIS NE2 . 3.320 3.720 3.580 3.336 3.719     .  0 0 "[    .    1    .    2]" 1 
       10 1 18 CYS SG  1 31 HIS NE2 . 3.320 3.720 3.360 3.320 3.520     . 12 0 "[    .    1    .    2]" 1 
       11 1 18 CYS SG  1 35 HIS NE2 . 3.320 3.720 3.619 3.358 3.720 0.000 20 0 "[    .    1    .    2]" 1 
       12 1 31 HIS NE2 1 35 HIS NE2 . 3.000 3.600 3.067 3.000 3.295     .  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              368
    _Distance_constraint_stats_list.Viol_count                    61
    _Distance_constraint_stats_list.Viol_total                    4.913
    _Distance_constraint_stats_list.Viol_max                      0.040
    _Distance_constraint_stats_list.Viol_rms                      0.0008
    _Distance_constraint_stats_list.Viol_average_all_restraints   0.0000
    _Distance_constraint_stats_list.Viol_average_violations_only  0.0040
    _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  9 GLY 0.000 0.000  . 0 "[    .    1    .    2]" 
       1 10 GLU 0.000 0.000 13 0 "[    .    1    .    2]" 
       1 11 LYS 0.000 0.000 13 0 "[    .    1    .    2]" 
       1 12 PRO 0.001 0.000 16 0 "[    .    1    .    2]" 
       1 13 TYR 0.057 0.040 18 0 "[    .    1    .    2]" 
       1 14 LYS 0.071 0.040 18 0 "[    .    1    .    2]" 
       1 15 CYS 0.009 0.003 20 0 "[    .    1    .    2]" 
       1 16 ASN 0.004 0.004 17 0 "[    .    1    .    2]" 
       1 17 GLU 0.029 0.009 15 0 "[    .    1    .    2]" 
       1 18 CYS 0.036 0.009 15 0 "[    .    1    .    2]" 
       1 19 GLY 0.028 0.017 20 0 "[    .    1    .    2]" 
       1 20 LYS 0.078 0.032 17 0 "[    .    1    .    2]" 
       1 21 ALA 0.087 0.032 17 0 "[    .    1    .    2]" 
       1 22 PHE 0.032 0.007 15 0 "[    .    1    .    2]" 
       1 23 ARG 0.011 0.004 20 0 "[    .    1    .    2]" 
       1 24 ALA 0.000 0.000  . 0 "[    .    1    .    2]" 
       1 25 ARG 0.001 0.001  8 0 "[    .    1    .    2]" 
       1 26 SER 0.000 0.000 17 0 "[    .    1    .    2]" 
       1 27 SER 0.003 0.001 19 0 "[    .    1    .    2]" 
       1 28 LEU 0.003 0.002 20 0 "[    .    1    .    2]" 
       1 29 ALA 0.001 0.001 16 0 "[    .    1    .    2]" 
       1 30 ILE 0.001 0.001 16 0 "[    .    1    .    2]" 
       1 31 HIS 0.001 0.001 15 0 "[    .    1    .    2]" 
       1 32 GLN 0.001 0.001 18 0 "[    .    1    .    2]" 
       1 33 ALA 0.001 0.001  7 0 "[    .    1    .    2]" 
       1 34 THR 0.006 0.003 20 0 "[    .    1    .    2]" 
       1 35 HIS 0.003 0.003 20 0 "[    .    1    .    2]" 
       1 36 SER 0.000 0.000  . 0 "[    .    1    .    2]" 
       1 38 GLU 0.005 0.003 13 0 "[    .    1    .    2]" 
       1 39 LYS 0.005 0.003 13 0 "[    .    1    .    2]" 
       1 40 PRO 0.000 0.000  . 0 "[    .    1    .    2]" 
       1 42 GLY 0.000 0.000  . 0 "[    .    1    .    2]" 
       1 43 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 42 GLY H    1 43 PRO HA   . . 4.410 4.297 4.156 4.406     .  0 0 "[    .    1    .    2]" 2 
         2 1 29 ALA H    1 30 ILE H    . . 3.240 2.939 2.766 3.003     .  0 0 "[    .    1    .    2]" 2 
         3 1 26 SER HA   1 29 ALA H    . . 3.600 3.442 3.191 3.599     .  0 0 "[    .    1    .    2]" 2 
         4 1 26 SER QB   1 29 ALA H    . . 5.110 4.976 4.688 5.110     . 17 0 "[    .    1    .    2]" 2 
         5 1 29 ALA H    1 32 GLN HB2  . . 5.500 5.124 4.795 5.382     .  0 0 "[    .    1    .    2]" 2 
         6 1 28 LEU HB3  1 29 ALA H    . . 3.330 2.636 2.500 2.831     .  0 0 "[    .    1    .    2]" 2 
         7 1 29 ALA H    1 29 ALA MB   . . 2.790 2.070 2.023 2.226     .  0 0 "[    .    1    .    2]" 2 
         8 1 28 LEU HB2  1 29 ALA H    . . 4.090 3.968 3.885 4.087     .  0 0 "[    .    1    .    2]" 2 
         9 1 29 ALA H    1 32 GLN H    . . 4.860 4.690 4.582 4.806     .  0 0 "[    .    1    .    2]" 2 
        10 1 27 SER H    1 29 ALA H    . . 4.330 4.172 3.846 4.320     .  0 0 "[    .    1    .    2]" 2 
        11 1 29 ALA H    1 30 ILE HA   . . 5.500 5.456 5.321 5.501 0.001 16 0 "[    .    1    .    2]" 2 
        12 1 29 ALA H    1 32 GLN QG   . . 4.690 4.224 3.897 4.583     .  0 0 "[    .    1    .    2]" 2 
        13 1 29 ALA H    1 30 ILE HB   . . 5.500 4.995 4.930 5.075     .  0 0 "[    .    1    .    2]" 2 
        14 1 28 LEU MD2  1 29 ALA H    . . 4.100 3.857 3.518 4.086     .  0 0 "[    .    1    .    2]" 2 
        15 1 16 ASN H    1 17 GLU H    . . 4.520 2.641 1.961 3.212     .  0 0 "[    .    1    .    2]" 2 
        16 1 16 ASN HD21 1 17 GLU H    . . 5.250 4.166 3.492 4.963     .  0 0 "[    .    1    .    2]" 2 
        17 1 16 ASN HD22 1 17 GLU H    . . 5.250 4.875 4.165 5.254 0.004 17 0 "[    .    1    .    2]" 2 
        18 1 17 GLU H    1 18 CYS HA   . . 5.220 4.826 4.471 5.152     .  0 0 "[    .    1    .    2]" 2 
        19 1 15 CYS HB3  1 17 GLU H    . . 4.360 3.403 3.273 3.669     .  0 0 "[    .    1    .    2]" 2 
        20 1 17 GLU H    1 17 GLU HG2  . . 4.110 3.145 2.328 4.111 0.001 15 0 "[    .    1    .    2]" 2 
        21 1 15 CYS HA   1 17 GLU H    . . 4.070 3.680 3.288 4.028     .  0 0 "[    .    1    .    2]" 2 
        22 1 17 GLU H    1 19 GLY HA2  . . 5.060 4.781 4.478 5.060 0.000 17 0 "[    .    1    .    2]" 2 
        23 1 16 ASN QB   1 17 GLU H    . . 4.110 3.835 3.140 4.063     .  0 0 "[    .    1    .    2]" 2 
        24 1 17 GLU H    1 17 GLU HG3  . . 4.110 3.570 2.494 4.102     .  0 0 "[    .    1    .    2]" 2 
        25 1 17 GLU H    1 17 GLU HB2  . . 2.940 2.556 2.352 2.769     .  0 0 "[    .    1    .    2]" 2 
        26 1 38 GLU HG2  1 39 LYS H    . . 5.500 4.545 2.963 5.501 0.001 13 0 "[    .    1    .    2]" 2 
        27 1 38 GLU HG3  1 39 LYS H    . . 5.500 4.472 2.677 5.297     .  0 0 "[    .    1    .    2]" 2 
        28 1 38 GLU HA   1 39 LYS H    . . 3.430 2.582 2.137 3.433 0.003 13 0 "[    .    1    .    2]" 2 
        29 1 39 LYS H    1 40 PRO QD   . . 4.630 3.071 2.255 3.434     .  0 0 "[    .    1    .    2]" 2 
        30 1 39 LYS H    1 39 LYS HB2  . . 4.140 3.024 2.334 3.759     .  0 0 "[    .    1    .    2]" 2 
        31 1 39 LYS H    1 39 LYS HB3  . . 4.140 3.238 2.527 4.055     .  0 0 "[    .    1    .    2]" 2 
        32 1 39 LYS H    1 39 LYS HG2  . . 4.710 3.778 1.941 4.711 0.001  6 0 "[    .    1    .    2]" 2 
        33 1 39 LYS H    1 39 LYS HG3  . . 4.710 3.823 1.901 4.710     .  0 0 "[    .    1    .    2]" 2 
        34 1 32 GLN H    1 35 HIS HD2  . . 4.960 4.826 4.467 4.959     .  0 0 "[    .    1    .    2]" 2 
        35 1 28 LEU HA   1 32 GLN H    . . 4.570 4.370 4.042 4.552     .  0 0 "[    .    1    .    2]" 2 
        36 1 32 GLN QG   1 33 ALA H    . . 4.570 4.276 4.102 4.431     .  0 0 "[    .    1    .    2]" 2 
        37 1 32 GLN H    1 33 ALA H    . . 3.170 2.770 2.711 2.802     .  0 0 "[    .    1    .    2]" 2 
        38 1 10 GLU H    1 11 LYS H    . . 4.630 3.803 2.626 4.629     .  0 0 "[    .    1    .    2]" 2 
        39 1 32 GLN H    1 32 GLN HE21 . . 4.860 4.568 3.541 4.861 0.001 18 0 "[    .    1    .    2]" 2 
        40 1 33 ALA H    1 34 THR H    . . 3.140 2.702 2.635 2.771     .  0 0 "[    .    1    .    2]" 2 
        41 1 31 HIS HD2  1 32 GLN H    . . 4.150 3.666 3.388 4.021     .  0 0 "[    .    1    .    2]" 2 
        42 1 29 ALA HA   1 32 GLN H    . . 3.880 3.192 3.025 3.487     .  0 0 "[    .    1    .    2]" 2 
        43 1  9 GLY QA   1 10 GLU H    . . 3.540 2.330 2.117 2.715     .  0 0 "[    .    1    .    2]" 2 
        44 1 34 THR H    1 35 HIS HB3  . . 5.500 5.466 5.369 5.503 0.003 20 0 "[    .    1    .    2]" 2 
        45 1 31 HIS HB3  1 32 GLN H    . . 3.520 2.630 2.337 2.794     .  0 0 "[    .    1    .    2]" 2 
        46 1 31 HIS HB3  1 33 ALA H    . . 4.920 4.753 4.631 4.843     .  0 0 "[    .    1    .    2]" 2 
        47 1 32 GLN H    1 32 GLN QG   . . 3.270 2.199 2.004 2.442     .  0 0 "[    .    1    .    2]" 2 
        48 1 32 GLN H    1 32 GLN HB2  . . 3.290 2.505 2.410 2.606     .  0 0 "[    .    1    .    2]" 2 
        49 1 32 GLN HB2  1 33 ALA H    . . 3.730 3.145 2.987 3.231     .  0 0 "[    .    1    .    2]" 2 
        50 1 32 GLN H    1 32 GLN HB3  . . 3.810 3.590 3.579 3.597     .  0 0 "[    .    1    .    2]" 2 
        51 1 32 GLN HB3  1 33 ALA H    . . 4.180 3.992 3.917 4.090     .  0 0 "[    .    1    .    2]" 2 
        52 1 30 ILE HB   1 32 GLN H    . . 5.500 5.145 5.034 5.329     .  0 0 "[    .    1    .    2]" 2 
        53 1 33 ALA H    1 33 ALA MB   . . 2.760 2.226 2.035 2.281     .  0 0 "[    .    1    .    2]" 2 
        54 1 28 LEU HG   1 32 GLN H    . . 4.770 3.997 3.700 4.344     .  0 0 "[    .    1    .    2]" 2 
        55 1 32 GLN H    1 33 ALA MB   . . 5.220 4.416 4.294 4.475     .  0 0 "[    .    1    .    2]" 2 
        56 1 32 GLN H    1 34 THR MG   . . 4.900 4.712 4.495 4.896     .  0 0 "[    .    1    .    2]" 2 
        57 1 33 ALA H    1 34 THR MG   . . 4.260 3.911 3.338 4.261 0.001  7 0 "[    .    1    .    2]" 2 
        58 1 28 LEU MD1  1 32 GLN H    . . 4.680 4.247 3.886 4.670     .  0 0 "[    .    1    .    2]" 2 
        59 1 30 ILE MG   1 33 ALA H    . . 4.820 4.602 4.401 4.794     .  0 0 "[    .    1    .    2]" 2 
        60 1 32 GLN H    1 34 THR H    . . 4.580 4.365 4.296 4.447     .  0 0 "[    .    1    .    2]" 2 
        61 1 34 THR H    1 35 HIS H    . . 2.870 1.976 1.880 2.057     .  0 0 "[    .    1    .    2]" 2 
        62 1 34 THR H    1 35 HIS HD2  . . 5.100 4.168 3.684 4.478     .  0 0 "[    .    1    .    2]" 2 
        63 1 32 GLN HA   1 34 THR H    . . 4.100 3.279 3.230 3.383     .  0 0 "[    .    1    .    2]" 2 
        64 1 34 THR H    1 35 HIS HB2  . . 4.690 3.973 3.848 4.049     .  0 0 "[    .    1    .    2]" 2 
        65 1 32 GLN HB2  1 34 THR H    . . 5.250 4.902 4.854 4.957     .  0 0 "[    .    1    .    2]" 2 
        66 1 32 GLN HB3  1 34 THR H    . . 5.140 4.810 4.735 4.911     .  0 0 "[    .    1    .    2]" 2 
        67 1 33 ALA MB   1 34 THR H    . . 3.550 3.428 3.039 3.493     .  0 0 "[    .    1    .    2]" 2 
        68 1 34 THR H    1 34 THR MG   . . 3.100 2.485 2.157 2.827     .  0 0 "[    .    1    .    2]" 2 
        69 1 38 GLU H    1 38 GLU HG2  . . 5.500 3.830 2.178 5.111     .  0 0 "[    .    1    .    2]" 2 
        70 1 38 GLU H    1 38 GLU HG3  . . 5.500 3.754 2.575 5.143     .  0 0 "[    .    1    .    2]" 2 
        71 1 38 GLU H    1 38 GLU HB2  . . 4.120 2.923 2.225 3.996     .  0 0 "[    .    1    .    2]" 2 
        72 1 31 HIS H    1 32 GLN H    . . 3.210 2.546 2.389 2.696     .  0 0 "[    .    1    .    2]" 2 
        73 1 22 PHE QE   1 31 HIS H    . . 4.670 4.102 3.551 4.653     .  0 0 "[    .    1    .    2]" 2 
        74 1 31 HIS H    1 31 HIS HD2  . . 5.260 4.780 4.597 5.168     .  0 0 "[    .    1    .    2]" 2 
        75 1 22 PHE HZ   1 31 HIS H    . . 4.870 4.471 4.060 4.870     .  0 0 "[    .    1    .    2]" 2 
        76 1 28 LEU HA   1 31 HIS H    . . 3.950 3.722 3.572 3.830     .  0 0 "[    .    1    .    2]" 2 
        77 1 31 HIS H    1 31 HIS HB3  . . 2.960 2.273 2.198 2.505     .  0 0 "[    .    1    .    2]" 2 
        78 1 31 HIS H    1 31 HIS HB2  . . 3.060 2.897 2.579 3.036     .  0 0 "[    .    1    .    2]" 2 
        79 1 31 HIS H    1 32 GLN HB2  . . 4.920 4.604 4.458 4.817     .  0 0 "[    .    1    .    2]" 2 
        80 1 30 ILE HB   1 31 HIS H    . . 3.780 2.697 2.595 2.830     .  0 0 "[    .    1    .    2]" 2 
        81 1 30 ILE H    1 30 ILE MG   . . 4.050 3.776 3.766 3.785     .  0 0 "[    .    1    .    2]" 2 
        82 1 30 ILE MG   1 31 HIS H    . . 4.260 3.548 3.445 3.681     .  0 0 "[    .    1    .    2]" 2 
        83 1 31 HIS H    1 33 ALA H    . . 3.990 3.875 3.822 3.971     .  0 0 "[    .    1    .    2]" 2 
        84 1 32 GLN H    1 35 HIS H    . . 5.500 5.441 4.886 5.500     .  0 0 "[    .    1    .    2]" 2 
        85 1 35 HIS H    1 35 HIS HD2  . . 4.040 3.247 2.847 3.445     .  0 0 "[    .    1    .    2]" 2 
        86 1 32 GLN HA   1 35 HIS H    . . 3.980 3.347 2.694 3.437     .  0 0 "[    .    1    .    2]" 2 
        87 1 35 HIS H    1 35 HIS HB3  . . 3.780 3.558 3.504 3.605     .  0 0 "[    .    1    .    2]" 2 
        88 1 35 HIS H    1 35 HIS HB2  . . 3.120 2.293 2.213 2.369     .  0 0 "[    .    1    .    2]" 2 
        89 1 30 ILE H    1 30 ILE HB   . . 3.140 2.683 2.624 2.732     .  0 0 "[    .    1    .    2]" 2 
        90 1 30 ILE H    1 30 ILE HG13 . . 3.870 2.065 1.899 3.493     .  0 0 "[    .    1    .    2]" 2 
        91 1 33 ALA MB   1 35 HIS H    . . 5.010 4.889 4.555 4.985     .  0 0 "[    .    1    .    2]" 2 
        92 1 29 ALA MB   1 30 ILE H    . . 3.220 2.322 2.105 2.512     .  0 0 "[    .    1    .    2]" 2 
        93 1 34 THR MG   1 35 HIS H    . . 4.230 2.968 2.079 4.008     .  0 0 "[    .    1    .    2]" 2 
        94 1 30 ILE H    1 30 ILE HG12 . . 3.870 3.260 1.904 3.454     .  0 0 "[    .    1    .    2]" 2 
        95 1 24 ALA H    1 27 SER HA   . . 5.500 5.444 5.247 5.497     .  0 0 "[    .    1    .    2]" 2 
        96 1 13 TYR H    1 22 PHE H    . . 3.850 3.795 3.642 3.851 0.001 16 0 "[    .    1    .    2]" 2 
        97 1 13 TYR H    1 14 LYS H    . . 4.480 4.433 4.311 4.520 0.040 18 0 "[    .    1    .    2]" 2 
        98 1 22 PHE QD   1 24 ALA H    . . 4.890 4.668 4.456 4.822     .  0 0 "[    .    1    .    2]" 2 
        99 1 13 TYR H    1 22 PHE QD   . . 5.500 5.205 4.881 5.458     .  0 0 "[    .    1    .    2]" 2 
       100 1 13 TYR H    1 13 TYR QD   . . 3.420 3.151 2.643 3.405     .  0 0 "[    .    1    .    2]" 2 
       101 1 24 ALA H    1 27 SER H    . . 4.510 4.008 3.765 4.223     .  0 0 "[    .    1    .    2]" 2 
       102 1 13 TYR H    1 21 ALA HA   . . 5.260 4.948 4.658 5.200     .  0 0 "[    .    1    .    2]" 2 
       103 1 13 TYR H    1 14 LYS HA   . . 5.280 5.036 4.908 5.165     .  0 0 "[    .    1    .    2]" 2 
       104 1 24 ALA H    1 27 SER HB2  . . 4.310 2.658 2.402 3.360     .  0 0 "[    .    1    .    2]" 2 
       105 1 24 ALA H    1 27 SER HB3  . . 4.310 3.549 2.515 4.016     .  0 0 "[    .    1    .    2]" 2 
       106 1 12 PRO QD   1 13 TYR H    . . 3.470 2.655 2.602 2.710     .  0 0 "[    .    1    .    2]" 2 
       107 1 22 PHE HB3  1 24 ALA H    . . 3.360 2.855 2.607 3.057     .  0 0 "[    .    1    .    2]" 2 
       108 1 13 TYR H    1 13 TYR HB3  . . 4.010 3.748 3.546 3.927     .  0 0 "[    .    1    .    2]" 2 
       109 1 13 TYR H    1 13 TYR HB2  . . 3.210 2.610 2.330 2.901     .  0 0 "[    .    1    .    2]" 2 
       110 1 22 PHE HB2  1 24 ALA H    . . 3.600 3.248 2.801 3.600     .  0 0 "[    .    1    .    2]" 2 
       111 1 23 ARG HB3  1 24 ALA H    . . 4.440 3.463 2.678 4.411     .  0 0 "[    .    1    .    2]" 2 
       112 1 12 PRO HB3  1 13 TYR H    . . 4.150 3.982 3.877 4.150 0.000 20 0 "[    .    1    .    2]" 2 
       113 1 23 ARG QG   1 24 ALA H    . . 4.540 3.983 1.984 4.540     .  0 0 "[    .    1    .    2]" 2 
       114 1 24 ALA H    1 24 ALA MB   . . 3.110 2.593 2.431 2.839     .  0 0 "[    .    1    .    2]" 2 
       115 1 12 PRO HB2  1 13 TYR H    . . 4.150 3.060 2.876 3.351     .  0 0 "[    .    1    .    2]" 2 
       116 1 22 PHE H    1 24 ALA H    . . 5.500 5.304 4.780 5.489     .  0 0 "[    .    1    .    2]" 2 
       117 1 13 TYR H    1 23 ARG HA   . . 4.250 4.177 3.911 4.254 0.004 20 0 "[    .    1    .    2]" 2 
       118 1 24 ALA H    1 28 LEU HB2  . . 5.500 5.277 4.639 5.490     .  0 0 "[    .    1    .    2]" 2 
       119 1 26 SER QB   1 27 SER H    . . 4.130 2.809 2.382 3.450     .  0 0 "[    .    1    .    2]" 2 
       120 1 22 PHE HB3  1 27 SER H    . . 5.190 4.609 4.111 4.959     .  0 0 "[    .    1    .    2]" 2 
       121 1 25 ARG HA   1 27 SER H    . . 4.970 4.209 3.713 4.527     .  0 0 "[    .    1    .    2]" 2 
       122 1 27 SER H    1 28 LEU HB3  . . 4.950 4.696 4.404 4.906     .  0 0 "[    .    1    .    2]" 2 
       123 1 24 ALA MB   1 27 SER H    . . 3.330 2.641 2.034 3.060     .  0 0 "[    .    1    .    2]" 2 
       124 1 27 SER H    1 28 LEU HB2  . . 5.500 5.219 4.941 5.450     .  0 0 "[    .    1    .    2]" 2 
       125 1 22 PHE H    1 23 ARG HA   . . 5.160 5.051 4.891 5.163 0.003 18 0 "[    .    1    .    2]" 2 
       126 1 22 PHE H    1 22 PHE QD   . . 3.300 2.138 1.901 2.418     .  0 0 "[    .    1    .    2]" 2 
       127 1 22 PHE H    1 22 PHE QE   . . 4.430 4.261 4.074 4.427     .  0 0 "[    .    1    .    2]" 2 
       128 1 21 ALA HA   1 22 PHE H    . . 2.930 2.156 2.141 2.200     .  0 0 "[    .    1    .    2]" 2 
       129 1 14 LYS HA   1 22 PHE H    . . 3.890 3.289 2.450 3.867     .  0 0 "[    .    1    .    2]" 2 
       130 1 22 PHE H    1 22 PHE HB3  . . 3.810 3.758 3.703 3.817 0.007 15 0 "[    .    1    .    2]" 2 
       131 1 13 TYR HB3  1 22 PHE H    . . 4.440 3.937 3.563 4.389     .  0 0 "[    .    1    .    2]" 2 
       132 1 22 PHE H    1 22 PHE HB2  . . 3.350 2.690 2.565 2.854     .  0 0 "[    .    1    .    2]" 2 
       133 1 21 ALA MB   1 22 PHE H    . . 3.430 3.133 2.940 3.288     .  0 0 "[    .    1    .    2]" 2 
       134 1 22 PHE H    1 28 LEU MD1  . . 4.400 3.917 3.366 4.372     .  0 0 "[    .    1    .    2]" 2 
       135 1 12 PRO QD   1 22 PHE H    . . 5.430 4.759 4.469 5.105     .  0 0 "[    .    1    .    2]" 2 
       136 1 35 HIS HB2  1 36 SER H    . . 5.320 3.854 2.157 4.572     .  0 0 "[    .    1    .    2]" 2 
       137 1 35 HIS H    1 36 SER H    . . 4.340 3.402 2.408 4.335     .  0 0 "[    .    1    .    2]" 2 
       138 1 15 CYS H    1 18 CYS H    . . 5.500 5.382 4.972 5.503 0.003 15 0 "[    .    1    .    2]" 2 
       139 1 17 GLU H    1 18 CYS H    . . 2.940 2.228 1.834 2.557     .  0 0 "[    .    1    .    2]" 2 
       140 1 18 CYS H    1 19 GLY H    . . 2.750 2.094 1.979 2.212     .  0 0 "[    .    1    .    2]" 2 
       141 1 15 CYS H    1 22 PHE QD   . . 4.650 4.017 3.582 4.259     .  0 0 "[    .    1    .    2]" 2 
       142 1 15 CYS HA   1 18 CYS H    . . 5.360 4.904 4.500 5.075     .  0 0 "[    .    1    .    2]" 2 
       143 1 16 ASN HA   1 18 CYS H    . . 5.500 4.580 4.236 4.940     .  0 0 "[    .    1    .    2]" 2 
       144 1 15 CYS H    1 19 GLY HA2  . . 5.040 4.042 3.407 4.496     .  0 0 "[    .    1    .    2]" 2 
       145 1 18 CYS H    1 19 GLY HA2  . . 4.330 4.211 4.027 4.339 0.009 18 0 "[    .    1    .    2]" 2 
       146 1 15 CYS HB3  1 18 CYS H    . . 3.580 3.007 2.455 3.341     .  0 0 "[    .    1    .    2]" 2 
       147 1 18 CYS H    1 18 CYS HB3  . . 3.940 3.094 2.932 3.303     .  0 0 "[    .    1    .    2]" 2 
       148 1 18 CYS H    1 18 CYS HB2  . . 3.940 3.734 3.651 3.808     .  0 0 "[    .    1    .    2]" 2 
       149 1 17 GLU HG2  1 18 CYS H    . . 4.860 4.479 4.130 4.859     .  0 0 "[    .    1    .    2]" 2 
       150 1 17 GLU HG3  1 18 CYS H    . . 4.860 4.602 4.109 4.869 0.009 18 0 "[    .    1    .    2]" 2 
       151 1 17 GLU HB2  1 18 CYS H    . . 3.110 2.490 2.262 2.726     .  0 0 "[    .    1    .    2]" 2 
       152 1 15 CYS H    1 22 PHE H    . . 4.900 4.809 4.525 4.903 0.003 20 0 "[    .    1    .    2]" 2 
       153 1 14 LYS H    1 15 CYS H    . . 4.460 4.249 4.006 4.401     .  0 0 "[    .    1    .    2]" 2 
       154 1 15 CYS H    1 22 PHE QE   . . 4.090 3.383 2.620 3.945     .  0 0 "[    .    1    .    2]" 2 
       155 1 15 CYS H    1 21 ALA HA   . . 3.900 3.475 3.097 3.762     .  0 0 "[    .    1    .    2]" 2 
       156 1 14 LYS HA   1 15 CYS H    . . 2.870 2.212 2.140 2.359     .  0 0 "[    .    1    .    2]" 2 
       157 1 15 CYS H    1 15 CYS HB3  . . 3.140 2.621 2.493 2.796     .  0 0 "[    .    1    .    2]" 2 
       158 1 15 CYS H    1 15 CYS HB2  . . 3.210 2.544 2.398 2.709     .  0 0 "[    .    1    .    2]" 2 
       159 1 14 LYS HB2  1 15 CYS H    . . 5.000 4.061 2.632 4.334     .  0 0 "[    .    1    .    2]" 2 
       160 1 14 LYS HB3  1 15 CYS H    . . 5.000 3.947 2.885 4.285     .  0 0 "[    .    1    .    2]" 2 
       161 1 14 LYS QG   1 15 CYS H    . . 3.810 2.582 2.141 3.401     .  0 0 "[    .    1    .    2]" 2 
       162 1 15 CYS H    1 28 LEU MD1  . . 3.770 3.333 2.969 3.764     .  0 0 "[    .    1    .    2]" 2 
       163 1 13 TYR QD   1 14 LYS H    . . 4.040 3.675 2.781 4.040 0.000 15 0 "[    .    1    .    2]" 2 
       164 1 14 LYS H    1 21 ALA HA   . . 4.940 4.674 4.260 4.928     .  0 0 "[    .    1    .    2]" 2 
       165 1 13 TYR HA   1 14 LYS H    . . 2.750 2.286 2.157 2.536     .  0 0 "[    .    1    .    2]" 2 
       166 1 13 TYR HB3  1 14 LYS H    . . 3.800 2.782 2.147 3.235     .  0 0 "[    .    1    .    2]" 2 
       167 1 13 TYR HB2  1 14 LYS H    . . 4.370 3.929 3.392 4.224     .  0 0 "[    .    1    .    2]" 2 
       168 1 14 LYS H    1 14 LYS QG   . . 4.350 4.064 2.787 4.281     .  0 0 "[    .    1    .    2]" 2 
       169 1 14 LYS H    1 28 LEU MD1  . . 4.170 3.444 2.432 4.075     .  0 0 "[    .    1    .    2]" 2 
       170 1 14 LYS H    1 28 LEU MD2  . . 4.520 3.548 2.616 4.490     .  0 0 "[    .    1    .    2]" 2 
       171 1 15 CYS HA   1 19 GLY H    . . 5.190 4.871 4.399 5.166     .  0 0 "[    .    1    .    2]" 2 
       172 1 16 ASN HA   1 19 GLY H    . . 5.470 4.745 4.250 5.008     .  0 0 "[    .    1    .    2]" 2 
       173 1 15 CYS HB2  1 19 GLY H    . . 4.380 3.983 3.536 4.363     .  0 0 "[    .    1    .    2]" 2 
       174 1 15 CYS H    1 19 GLY H    . . 4.450 4.181 3.607 4.449     .  0 0 "[    .    1    .    2]" 2 
       175 1 17 GLU H    1 19 GLY H    . . 3.810 3.493 3.158 3.752     .  0 0 "[    .    1    .    2]" 2 
       176 1 15 CYS HB3  1 19 GLY H    . . 3.520 2.266 1.903 2.623     .  0 0 "[    .    1    .    2]" 2 
       177 1 24 ALA MB   1 25 ARG H    . . 4.560 2.546 2.079 3.145     .  0 0 "[    .    1    .    2]" 2 
       178 1 17 GLU HB2  1 19 GLY H    . . 4.800 4.438 4.261 4.588     .  0 0 "[    .    1    .    2]" 2 
       179 1 19 GLY H    1 20 LYS HB2  . . 5.500 3.947 3.703 4.522     .  0 0 "[    .    1    .    2]" 2 
       180 1 14 LYS QG   1 19 GLY H    . . 5.500 4.756 4.296 5.517 0.017 20 0 "[    .    1    .    2]" 2 
       181 1 19 GLY H    1 20 LYS HB3  . . 5.500 4.742 3.949 5.416     .  0 0 "[    .    1    .    2]" 2 
       182 1 15 CYS HA   1 32 GLN HE21 . . 4.670 3.830 3.118 4.505     .  0 0 "[    .    1    .    2]" 2 
       183 1 32 GLN HE22 1 32 GLN QG   . . 3.750 3.218 3.216 3.224     .  0 0 "[    .    1    .    2]" 2 
       184 1 28 LEU HG   1 32 GLN HE21 . . 4.480 2.439 1.904 2.872     .  0 0 "[    .    1    .    2]" 2 
       185 1 28 LEU HG   1 32 GLN HE22 . . 4.610 3.905 3.255 4.357     .  0 0 "[    .    1    .    2]" 2 
       186 1 28 LEU MD1  1 32 GLN HE21 . . 4.090 2.324 1.919 2.850     .  0 0 "[    .    1    .    2]" 2 
       187 1 28 LEU MD2  1 32 GLN HE21 . . 4.550 2.530 1.951 3.405     .  0 0 "[    .    1    .    2]" 2 
       188 1 28 LEU MD1  1 32 GLN HE22 . . 4.230 3.414 2.889 4.066     .  0 0 "[    .    1    .    2]" 2 
       189 1 28 LEU MD2  1 32 GLN HE22 . . 4.490 3.324 2.062 4.357     .  0 0 "[    .    1    .    2]" 2 
       190 1 15 CYS HA   1 32 GLN HE22 . . 5.080 3.975 2.800 5.080     .  0 0 "[    .    1    .    2]" 2 
       191 1 32 GLN HA   1 32 GLN HE21 . . 5.160 4.534 3.602 5.071     .  0 0 "[    .    1    .    2]" 2 
       192 1 28 LEU HB3  1 32 GLN HE21 . . 5.390 4.849 4.284 5.191     .  0 0 "[    .    1    .    2]" 2 
       193 1 15 CYS H    1 21 ALA H    . . 5.040 4.693 4.485 4.912     .  0 0 "[    .    1    .    2]" 2 
       194 1 21 ALA H    1 22 PHE H    . . 4.490 4.372 4.115 4.493 0.003 14 0 "[    .    1    .    2]" 2 
       195 1 20 LYS H    1 21 ALA H    . . 4.700 4.477 4.258 4.623     .  0 0 "[    .    1    .    2]" 2 
       196 1 20 LYS HA   1 21 ALA H    . . 2.690 2.231 2.141 2.573     .  0 0 "[    .    1    .    2]" 2 
       197 1 20 LYS QD   1 21 ALA H    . . 3.370 2.930 2.332 3.402 0.032 17 0 "[    .    1    .    2]" 2 
       198 1 21 ALA H    1 21 ALA MB   . . 2.950 2.368 2.119 2.686     .  0 0 "[    .    1    .    2]" 2 
       199 1 10 GLU HA   1 11 LYS H    . . 3.230 2.395 2.138 2.889     .  0 0 "[    .    1    .    2]" 2 
       200 1 11 LYS H    1 11 LYS QG   . . 4.460 2.946 1.894 4.242     .  0 0 "[    .    1    .    2]" 2 
       201 1 28 LEU H    1 29 ALA H    . . 3.060 2.569 2.458 2.821     .  0 0 "[    .    1    .    2]" 2 
       202 1 24 ALA H    1 28 LEU H    . . 4.900 4.443 4.004 4.680     .  0 0 "[    .    1    .    2]" 2 
       203 1 28 LEU H    1 30 ILE H    . . 4.810 4.503 4.367 4.637     .  0 0 "[    .    1    .    2]" 2 
       204 1 27 SER H    1 28 LEU H    . . 3.260 2.642 2.375 2.929     .  0 0 "[    .    1    .    2]" 2 
       205 1 27 SER HB2  1 28 LEU H    . . 3.910 3.022 2.536 3.826     .  0 0 "[    .    1    .    2]" 2 
       206 1 27 SER HB3  1 28 LEU H    . . 3.910 3.372 2.370 3.866     .  0 0 "[    .    1    .    2]" 2 
       207 1 22 PHE HB3  1 28 LEU H    . . 4.230 3.819 3.284 4.223     .  0 0 "[    .    1    .    2]" 2 
       208 1 22 PHE HB2  1 28 LEU H    . . 3.970 3.595 3.274 3.952     .  0 0 "[    .    1    .    2]" 2 
       209 1 28 LEU H    1 28 LEU HB3  . . 3.080 2.327 2.258 2.414     .  0 0 "[    .    1    .    2]" 2 
       210 1 24 ALA MB   1 28 LEU H    . . 4.760 4.402 4.009 4.617     .  0 0 "[    .    1    .    2]" 2 
       211 1 28 LEU H    1 28 LEU HG   . . 5.110 4.350 4.279 4.420     .  0 0 "[    .    1    .    2]" 2 
       212 1 28 LEU H    1 28 LEU HB2  . . 3.190 2.740 2.608 2.857     .  0 0 "[    .    1    .    2]" 2 
       213 1 28 LEU H    1 28 LEU MD1  . . 4.680 4.253 4.122 4.342     .  0 0 "[    .    1    .    2]" 2 
       214 1 15 CYS H    1 20 LYS H    . . 4.080 3.136 2.764 3.355     .  0 0 "[    .    1    .    2]" 2 
       215 1 17 GLU H    1 20 LYS H    . . 5.270 4.798 4.373 5.272 0.002 17 0 "[    .    1    .    2]" 2 
       216 1 20 LYS H    1 22 PHE QE   . . 4.580 4.307 3.812 4.569     .  0 0 "[    .    1    .    2]" 2 
       217 1 15 CYS HB3  1 20 LYS H    . . 3.290 1.981 1.900 2.242     .  0 0 "[    .    1    .    2]" 2 
       218 1 15 CYS HB2  1 20 LYS H    . . 3.620 3.199 2.853 3.593     .  0 0 "[    .    1    .    2]" 2 
       219 1 20 LYS H    1 20 LYS HB2  . . 3.570 2.472 2.180 2.960     .  0 0 "[    .    1    .    2]" 2 
       220 1 20 LYS H    1 20 LYS HB3  . . 3.570 3.022 2.391 3.554     .  0 0 "[    .    1    .    2]" 2 
       221 1 20 LYS H    1 20 LYS HG3  . . 4.800 4.204 3.469 4.644     .  0 0 "[    .    1    .    2]" 2 
       222 1 18 CYS HA   1 20 LYS H    . . 5.500 5.221 4.857 5.494     .  0 0 "[    .    1    .    2]" 2 
       223 1 20 LYS H    1 21 ALA HA   . . 5.500 5.209 4.927 5.514 0.014 20 0 "[    .    1    .    2]" 2 
       224 1 15 CYS HA   1 20 LYS H    . . 4.890 4.752 4.600 4.890     .  0 0 "[    .    1    .    2]" 2 
       225 1 23 ARG H    1 24 ALA H    . . 4.390 2.187 1.912 2.710     .  0 0 "[    .    1    .    2]" 2 
       226 1 13 TYR QD   1 24 ALA H    . . 4.710 3.954 3.301 4.698     .  0 0 "[    .    1    .    2]" 2 
       227 1 23 ARG HB2  1 24 ALA H    . . 4.440 3.795 2.847 4.421     .  0 0 "[    .    1    .    2]" 2 
       228 1 29 ALA H    1 31 HIS H    . . 4.510 4.154 3.995 4.298     .  0 0 "[    .    1    .    2]" 2 
       229 1 34 THR H    1 34 THR HB   . . 3.770 3.219 2.704 3.771 0.001 19 0 "[    .    1    .    2]" 2 
       230 1 38 GLU H    1 38 GLU HB3  . . 4.120 3.268 2.608 4.091     .  0 0 "[    .    1    .    2]" 2 
       231 1 22 PHE HB3  1 27 SER HB2  . . 4.450 2.601 2.002 3.538     .  0 0 "[    .    1    .    2]" 2 
       232 1 30 ILE HA   1 33 ALA MB   . . 4.060 3.218 2.670 3.561     .  0 0 "[    .    1    .    2]" 2 
       233 1 22 PHE HB2  1 24 ALA MB   . . 5.310 4.976 4.718 5.163     .  0 0 "[    .    1    .    2]" 2 
       234 1 22 PHE HB2  1 28 LEU HB2  . . 4.400 2.808 2.278 3.194     .  0 0 "[    .    1    .    2]" 2 
       235 1 28 LEU H    1 29 ALA MB   . . 4.390 4.133 4.002 4.379     .  0 0 "[    .    1    .    2]" 2 
       236 1 23 ARG HA   1 23 ARG QD   . . 4.470 3.583 2.094 4.470     .  0 0 "[    .    1    .    2]" 2 
       237 1 30 ILE MG   1 31 HIS HA   . . 4.360 3.575 3.437 3.714     .  0 0 "[    .    1    .    2]" 2 
       238 1 30 ILE HA   1 30 ILE MG   . . 3.650 2.417 2.355 2.468     .  0 0 "[    .    1    .    2]" 2 
       239 1 22 PHE HB2  1 28 LEU HB3  . . 4.670 4.186 3.676 4.500     .  0 0 "[    .    1    .    2]" 2 
       240 1 13 TYR QE   1 25 ARG QG   . . 4.230 2.984 1.980 4.212     .  0 0 "[    .    1    .    2]" 2 
       241 1 30 ILE H    1 30 ILE MD   . . 4.180 3.179 2.768 3.391     .  0 0 "[    .    1    .    2]" 2 
       242 1 30 ILE HA   1 30 ILE MD   . . 4.160 3.687 1.964 3.887     .  0 0 "[    .    1    .    2]" 2 
       243 1 13 TYR HB2  1 28 LEU HB2  . . 4.560 3.383 2.686 3.845     .  0 0 "[    .    1    .    2]" 2 
       244 1 13 TYR HB3  1 28 LEU MD1  . . 4.130 2.987 2.258 3.497     .  0 0 "[    .    1    .    2]" 2 
       245 1 13 TYR HB2  1 28 LEU MD1  . . 4.700 3.966 3.226 4.653     .  0 0 "[    .    1    .    2]" 2 
       246 1 13 TYR HB3  1 28 LEU HB2  . . 4.530 2.871 2.150 3.160     .  0 0 "[    .    1    .    2]" 2 
       247 1 30 ILE HA   1 30 ILE HG12 . . 4.080 2.785 2.635 3.155     .  0 0 "[    .    1    .    2]" 2 
       248 1 34 THR HA   1 34 THR MG   . . 3.440 2.808 2.271 3.189     .  0 0 "[    .    1    .    2]" 2 
       249 1 22 PHE QD   1 27 SER HB2  . . 4.220 3.512 3.078 4.093     .  0 0 "[    .    1    .    2]" 2 
       250 1 22 PHE QD   1 27 SER HB3  . . 4.220 2.250 1.999 3.177     .  0 0 "[    .    1    .    2]" 2 
       251 1 22 PHE HB3  1 27 SER HB3  . . 4.450 2.268 2.001 2.607     .  0 0 "[    .    1    .    2]" 2 
       252 1 18 CYS HB3  1 35 HIS HE1  . . 4.390 2.284 2.001 2.620     .  0 0 "[    .    1    .    2]" 2 
       253 1 18 CYS HB2  1 35 HIS HE1  . . 4.390 4.012 3.732 4.332     .  0 0 "[    .    1    .    2]" 2 
       254 1 31 HIS HD2  1 32 GLN QG   . . 4.290 3.371 3.037 3.864     .  0 0 "[    .    1    .    2]" 2 
       255 1 29 ALA HA   1 32 GLN QG   . . 4.580 2.609 2.237 3.164     .  0 0 "[    .    1    .    2]" 2 
       256 1 28 LEU HG   1 32 GLN QG   . . 3.920 2.312 2.005 2.662     .  0 0 "[    .    1    .    2]" 2 
       257 1 17 GLU HB3  1 35 HIS HE1  . . 4.140 2.935 2.422 3.968     .  0 0 "[    .    1    .    2]" 2 
       258 1 28 LEU MD2  1 32 GLN QG   . . 4.340 3.298 2.853 3.836     .  0 0 "[    .    1    .    2]" 2 
       259 1 27 SER HA   1 30 ILE H    . . 4.260 4.014 3.514 4.255     .  0 0 "[    .    1    .    2]" 2 
       260 1 27 SER HA   1 30 ILE HB   . . 4.040 3.488 3.119 3.857     .  0 0 "[    .    1    .    2]" 2 
       261 1 27 SER HA   1 30 ILE MD   . . 4.120 2.520 2.125 4.113     .  0 0 "[    .    1    .    2]" 2 
       262 1 26 SER HA   1 29 ALA MB   . . 3.720 2.570 2.339 2.749     .  0 0 "[    .    1    .    2]" 2 
       263 1 31 HIS HD2  1 32 GLN HA   . . 4.310 3.799 3.329 4.309     .  0 0 "[    .    1    .    2]" 2 
       264 1 32 GLN HA   1 35 HIS HD2  . . 3.840 2.627 2.081 2.985     .  0 0 "[    .    1    .    2]" 2 
       265 1 32 GLN HA   1 32 GLN QG   . . 3.720 2.612 2.229 2.897     .  0 0 "[    .    1    .    2]" 2 
       266 1 32 GLN HA   1 33 ALA MB   . . 5.010 4.956 4.915 4.969     .  0 0 "[    .    1    .    2]" 2 
       267 1 25 ARG HA   1 28 LEU H    . . 4.420 3.392 3.077 3.865     .  0 0 "[    .    1    .    2]" 2 
       268 1 13 TYR QD   1 25 ARG HA   . . 4.640 3.451 2.797 4.126     .  0 0 "[    .    1    .    2]" 2 
       269 1 25 ARG HA   1 28 LEU HB3  . . 4.010 2.904 2.324 3.950     .  0 0 "[    .    1    .    2]" 2 
       270 1 25 ARG HA   1 28 LEU MD2  . . 4.410 3.466 3.023 4.382     .  0 0 "[    .    1    .    2]" 2 
       271 1 20 LYS HA   1 20 LYS QD   . . 4.220 2.457 1.992 3.136     .  0 0 "[    .    1    .    2]" 2 
       272 1 12 PRO QD   1 23 ARG HA   . . 3.880 2.974 2.056 3.880 0.000 16 0 "[    .    1    .    2]" 2 
       273 1 22 PHE QE   1 28 LEU HA   . . 4.750 3.061 2.924 3.222     .  0 0 "[    .    1    .    2]" 2 
       274 1 13 TYR HB3  1 28 LEU HA   . . 5.270 5.115 4.434 5.272 0.002 20 0 "[    .    1    .    2]" 2 
       275 1 28 LEU HA   1 28 LEU HG   . . 4.220 3.084 2.957 3.183     .  0 0 "[    .    1    .    2]" 2 
       276 1 28 LEU HA   1 28 LEU MD1  . . 3.470 2.496 2.175 2.714     .  0 0 "[    .    1    .    2]" 2 
       277 1 15 CYS HB2  1 31 HIS HD2  . . 3.830 2.813 2.013 3.070     .  0 0 "[    .    1    .    2]" 2 
       278 1 15 CYS HB3  1 31 HIS HD2  . . 4.200 4.050 3.273 4.200 0.000 15 0 "[    .    1    .    2]" 2 
       279 1 15 CYS HB3  1 28 LEU MD1  . . 4.330 4.005 3.749 4.318     .  0 0 "[    .    1    .    2]" 2 
       280 1 29 ALA HA   1 31 HIS H    . . 5.120 4.073 3.921 4.226     .  0 0 "[    .    1    .    2]" 2 
       281 1 29 ALA HA   1 32 GLN HB2  . . 4.080 2.494 2.162 2.775     .  0 0 "[    .    1    .    2]" 2 
       282 1 29 ALA HA   1 32 GLN HB3  . . 4.480 4.043 3.783 4.385     .  0 0 "[    .    1    .    2]" 2 
       283 1 13 TYR HA   1 13 TYR QD   . . 3.960 2.792 2.349 3.047     .  0 0 "[    .    1    .    2]" 2 
       284 1 30 ILE HA   1 30 ILE HG13 . . 4.080 2.853 2.691 3.729     .  0 0 "[    .    1    .    2]" 2 
       285 1 13 TYR QD   1 28 LEU HB2  . . 4.620 4.082 3.593 4.585     .  0 0 "[    .    1    .    2]" 2 
       286 1 12 PRO QD   1 13 TYR QD   . . 4.830 4.510 4.005 4.828     .  0 0 "[    .    1    .    2]" 2 
       287 1 13 TYR QD   1 28 LEU MD2  . . 4.230 2.597 1.872 3.349     .  0 0 "[    .    1    .    2]" 2 
       288 1 31 HIS HB2  1 32 GLN H    . . 4.360 3.972 3.740 4.081     .  0 0 "[    .    1    .    2]" 2 
       289 1 28 LEU HA   1 31 HIS HB2  . . 4.540 4.232 3.701 4.541 0.001 15 0 "[    .    1    .    2]" 2 
       290 1 28 LEU MD1  1 31 HIS HB3  . . 4.480 3.641 3.129 4.128     .  0 0 "[    .    1    .    2]" 2 
       291 1 22 PHE QE   1 31 HIS HB2  . . 4.470 2.616 2.011 3.163     .  0 0 "[    .    1    .    2]" 2 
       292 1 21 ALA HA   1 22 PHE QD   . . 4.460 3.080 2.704 3.546     .  0 0 "[    .    1    .    2]" 2 
       293 1 32 GLN HB3  1 33 ALA HA   . . 5.240 4.524 4.425 4.656     .  0 0 "[    .    1    .    2]" 2 
       294 1 22 PHE QD   1 28 LEU HB2  . . 4.310 2.849 2.489 3.244     .  0 0 "[    .    1    .    2]" 2 
       295 1 23 ARG HA   1 23 ARG QG   . . 3.990 2.546 2.147 3.439     .  0 0 "[    .    1    .    2]" 2 
       296 1 39 LYS HA   1 40 PRO QD   . . 3.480 2.062 1.958 2.287     .  0 0 "[    .    1    .    2]" 2 
       297 1 39 LYS HA   1 39 LYS QD   . . 4.980 3.569 2.201 4.339     .  0 0 "[    .    1    .    2]" 2 
       298 1 28 LEU H    1 28 LEU MD2  . . 4.550 4.111 4.000 4.205     .  0 0 "[    .    1    .    2]" 2 
       299 1 15 CYS HB3  1 22 PHE QE   . . 4.530 3.825 3.342 4.358     .  0 0 "[    .    1    .    2]" 2 
       300 1 13 TYR HB3  1 28 LEU MD2  . . 3.700 2.511 1.984 2.966     .  0 0 "[    .    1    .    2]" 2 
       301 1 15 CYS HB2  1 22 PHE QE   . . 4.080 2.460 2.067 2.800     .  0 0 "[    .    1    .    2]" 2 
       302 1 13 TYR HB2  1 28 LEU MD2  . . 4.340 3.897 3.222 4.314     .  0 0 "[    .    1    .    2]" 2 
       303 1 20 LYS HB2  1 22 PHE QE   . . 4.590 3.570 2.195 4.457     .  0 0 "[    .    1    .    2]" 2 
       304 1 20 LYS HB3  1 22 PHE QE   . . 4.590 2.640 2.193 3.007     .  0 0 "[    .    1    .    2]" 2 
       305 1 22 PHE QE   1 28 LEU MD1  . . 4.190 2.123 1.898 2.392     .  0 0 "[    .    1    .    2]" 2 
       306 1 20 LYS H    1 20 LYS HG2  . . 4.800 3.900 2.652 4.764     .  0 0 "[    .    1    .    2]" 2 
       307 1 22 PHE HZ   1 31 HIS HB2  . . 4.450 2.454 2.139 3.032     .  0 0 "[    .    1    .    2]" 2 
       308 1 14 LYS HA   1 21 ALA HA   . . 3.770 2.190 2.000 2.601     .  0 0 "[    .    1    .    2]" 2 
       309 1 38 GLU HA   1 40 PRO QD   . . 3.690 3.400 2.595 3.679     .  0 0 "[    .    1    .    2]" 2 
       310 1 13 TYR QE   1 25 ARG QD   . . 4.500 3.453 2.364 4.312     .  0 0 "[    .    1    .    2]" 2 
       311 1 14 LYS QE   1 21 ALA MB   . . 4.370 3.195 1.836 4.371 0.001  7 0 "[    .    1    .    2]" 2 
       312 1 20 LYS HA   1 21 ALA MB   . . 4.550 3.912 3.729 4.034     .  0 0 "[    .    1    .    2]" 2 
       313 1 14 LYS HA   1 21 ALA MB   . . 4.220 3.350 2.711 3.776     .  0 0 "[    .    1    .    2]" 2 
       314 1 14 LYS QD   1 21 ALA MB   . . 3.610 3.034 1.879 3.615 0.005 20 0 "[    .    1    .    2]" 2 
       315 1 22 PHE HB2  1 27 SER HB2  . . 5.500 3.596 2.810 4.601     .  0 0 "[    .    1    .    2]" 2 
       316 1 22 PHE HB2  1 27 SER HB3  . . 5.500 3.581 2.840 4.117     .  0 0 "[    .    1    .    2]" 2 
       317 1 28 LEU MD1  1 32 GLN QG   . . 3.590 2.954 2.595 3.361     .  0 0 "[    .    1    .    2]" 2 
       318 1 15 CYS HB2  1 28 LEU MD1  . . 3.690 2.645 2.329 2.977     .  0 0 "[    .    1    .    2]" 2 
       319 1 15 CYS HA   1 28 LEU MD1  . . 3.870 2.694 2.134 3.205     .  0 0 "[    .    1    .    2]" 2 
       320 1 28 LEU MD1  1 31 HIS HD2  . . 3.720 2.866 2.121 3.558     .  0 0 "[    .    1    .    2]" 2 
       321 1 22 PHE QD   1 28 LEU MD1  . . 3.800 2.234 1.978 2.754     .  0 0 "[    .    1    .    2]" 2 
       322 1 10 GLU H    1 10 GLU QB   . . 3.450 2.611 2.239 3.208     .  0 0 "[    .    1    .    2]" 2 
       323 1 10 GLU H    1 10 GLU QG   . . 4.210 3.197 2.024 4.178     .  0 0 "[    .    1    .    2]" 2 
       324 1 10 GLU QB   1 11 LYS H    . . 4.200 3.511 2.787 4.040     .  0 0 "[    .    1    .    2]" 2 
       325 1 10 GLU QG   1 11 LYS H    . . 4.880 4.044 2.566 4.880 0.000 13 0 "[    .    1    .    2]" 2 
       326 1 11 LYS H    1 11 LYS QB   . . 3.490 2.781 2.335 3.343     .  0 0 "[    .    1    .    2]" 2 
       327 1 11 LYS QB   1 12 PRO QD   . . 4.020 2.955 1.977 3.806     .  0 0 "[    .    1    .    2]" 2 
       328 1 12 PRO QB   1 13 TYR H    . . 3.540 2.965 2.803 3.217     .  0 0 "[    .    1    .    2]" 2 
       329 1 12 PRO QG   1 13 TYR H    . . 3.700 2.066 1.894 2.371     .  0 0 "[    .    1    .    2]" 2 
       330 1 12 PRO QG   1 13 TYR QD   . . 4.470 2.728 2.047 3.161     .  0 0 "[    .    1    .    2]" 2 
       331 1 12 PRO QG   1 13 TYR QE   . . 5.260 4.206 3.481 4.963     .  0 0 "[    .    1    .    2]" 2 
       332 1 13 TYR QE   1 25 ARG QB   . . 5.340 3.188 2.081 4.441     .  0 0 "[    .    1    .    2]" 2 
       333 1 14 LYS H    1 14 LYS QB   . . 3.700 2.773 2.527 3.218     .  0 0 "[    .    1    .    2]" 2 
       334 1 14 LYS QB   1 15 CYS H    . . 4.300 3.522 2.597 3.822     .  0 0 "[    .    1    .    2]" 2 
       335 1 15 CYS H    1 20 LYS QB   . . 4.620 3.598 3.100 3.969     .  0 0 "[    .    1    .    2]" 2 
       336 1 17 GLU H    1 17 GLU QG   . . 3.560 2.821 2.290 3.542     .  0 0 "[    .    1    .    2]" 2 
       337 1 17 GLU QG   1 18 CYS H    . . 4.260 4.016 3.777 4.269 0.009 15 0 "[    .    1    .    2]" 2 
       338 1 18 CYS QB   1 35 HIS HE1  . . 3.740 2.271 1.993 2.600     .  0 0 "[    .    1    .    2]" 2 
       339 1 19 GLY H    1 20 LYS QB   . . 4.690 3.700 3.631 3.901     .  0 0 "[    .    1    .    2]" 2 
       340 1 20 LYS H    1 20 LYS QB   . . 2.780 2.273 2.159 2.412     .  0 0 "[    .    1    .    2]" 2 
       341 1 20 LYS H    1 20 LYS QG   . . 4.220 3.543 2.572 4.103     .  0 0 "[    .    1    .    2]" 2 
       342 1 20 LYS HA   1 20 LYS QG   . . 3.710 2.596 2.239 2.894     .  0 0 "[    .    1    .    2]" 2 
       343 1 20 LYS QB   1 21 ALA H    . . 4.190 3.340 2.058 3.895     .  0 0 "[    .    1    .    2]" 2 
       344 1 20 LYS QB   1 22 PHE QE   . . 3.960 2.504 2.097 2.878     .  0 0 "[    .    1    .    2]" 2 
       345 1 20 LYS QB   1 22 PHE HZ   . . 4.480 2.787 2.170 3.286     .  0 0 "[    .    1    .    2]" 2 
       346 1 20 LYS QE   1 20 LYS QG   . . 3.290 2.206 2.049 2.585     .  0 0 "[    .    1    .    2]" 2 
       347 1 20 LYS QG   1 21 ALA H    . . 4.460 3.496 1.894 4.454     .  0 0 "[    .    1    .    2]" 2 
       348 1 20 LYS QG   1 22 PHE QE   . . 4.940 3.482 2.446 4.150     .  0 0 "[    .    1    .    2]" 2 
       349 1 20 LYS QG   1 22 PHE HZ   . . 4.730 3.074 2.249 3.564     .  0 0 "[    .    1    .    2]" 2 
       350 1 20 LYS QE   1 21 ALA H    . . 5.340 3.982 1.707 5.119     .  0 0 "[    .    1    .    2]" 2 
       351 1 22 PHE H    1 27 SER QB   . . 5.340 5.254 4.995 5.341 0.001 19 0 "[    .    1    .    2]" 2 
       352 1 22 PHE HB3  1 27 SER QB   . . 3.830 2.042 1.815 2.269     .  0 0 "[    .    1    .    2]" 2 
       353 1 23 ARG QB   1 23 ARG QD   . . 3.480 2.266 2.059 2.563     .  0 0 "[    .    1    .    2]" 2 
       354 1 23 ARG QB   1 24 ALA H    . . 3.830 3.094 2.631 3.781     .  0 0 "[    .    1    .    2]" 2 
       355 1 24 ALA H    1 27 SER QB   . . 3.630 2.493 2.369 2.625     .  0 0 "[    .    1    .    2]" 2 
       356 1 24 ALA MB   1 27 SER QB   . . 4.210 2.893 1.859 3.489     .  0 0 "[    .    1    .    2]" 2 
       357 1 25 ARG QB   1 27 SER H    . . 4.610 4.522 4.182 4.611 0.001  8 0 "[    .    1    .    2]" 2 
       358 1 27 SER H    1 27 SER QB   . . 3.240 2.317 2.182 2.471     .  0 0 "[    .    1    .    2]" 2 
       359 1 27 SER QB   1 28 LEU H    . . 3.380 2.673 2.342 2.861     .  0 0 "[    .    1    .    2]" 2 
       360 1 29 ALA H    1 30 ILE QG   . . 5.340 4.388 4.008 4.489     .  0 0 "[    .    1    .    2]" 2 
       361 1 30 ILE H    1 30 ILE QG   . . 3.110 1.897 1.890 1.933     .  0 0 "[    .    1    .    2]" 2 
       362 1 30 ILE HA   1 30 ILE QG   . . 3.520 2.501 2.431 2.994     .  0 0 "[    .    1    .    2]" 2 
       363 1 38 GLU H    1 38 GLU QG   . . 4.750 3.282 2.130 4.391     .  0 0 "[    .    1    .    2]" 2 
       364 1 38 GLU QB   1 39 LYS H    . . 4.220 3.541 2.424 4.048     .  0 0 "[    .    1    .    2]" 2 
       365 1 39 LYS H    1 39 LYS QB   . . 3.600 2.675 2.304 3.270     .  0 0 "[    .    1    .    2]" 2 
       366 1 39 LYS HA   1 39 LYS QG   . . 3.740 2.617 2.187 3.341     .  0 0 "[    .    1    .    2]" 2 
       367 1 39 LYS QB   1 40 PRO QD   . . 4.240 3.765 3.619 3.831     .  0 0 "[    .    1    .    2]" 2 
       368 1 39 LYS QG   1 40 PRO QD   . . 4.610 3.891 3.549 4.229     .  0 0 "[    .    1    .    2]" 2 
    stop_

save_



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