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
378629 1hiq 1344 cing 4-filtered-FRED Wattos check violation distance


data_1hiq


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              234
    _Distance_constraint_stats_list.Viol_count                    244
    _Distance_constraint_stats_list.Viol_total                    121.558
    _Distance_constraint_stats_list.Viol_max                      0.168
    _Distance_constraint_stats_list.Viol_rms                      0.0184
    _Distance_constraint_stats_list.Viol_average_all_restraints   0.0052
    _Distance_constraint_stats_list.Viol_average_violations_only  0.0498
    _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  2 ILE 0.024 0.024  1 0 "[    .    1]" 
       1  3 VAL 0.250 0.055  1 0 "[    .    1]" 
       1  4 GLU 0.615 0.080  6 0 "[    .    1]" 
       1  5 GLN 1.539 0.168  3 0 "[    .    1]" 
       1  6 CYS 0.047 0.034  4 0 "[    .    1]" 
       1  7 CYS 1.424 0.168  3 0 "[    .    1]" 
       1  8 THR 0.335 0.080  6 0 "[    .    1]" 
       1  9 SER 0.028 0.028  5 0 "[    .    1]" 
       1 10 ILE 0.000 0.000  . 0 "[    .    1]" 
       1 11 CYS 0.012 0.012  6 0 "[    .    1]" 
       1 12 SER 0.172 0.077  8 0 "[    .    1]" 
       1 13 LEU 0.101 0.062  4 0 "[    .    1]" 
       1 14 TYR 0.357 0.081  2 0 "[    .    1]" 
       1 15 GLN 0.589 0.077  8 0 "[    .    1]" 
       1 16 LEU 0.593 0.081  9 0 "[    .    1]" 
       1 17 GLU 0.798 0.158  3 0 "[    .    1]" 
       1 18 ASN 0.521 0.068  3 0 "[    .    1]" 
       1 19 TYR 0.854 0.081  9 0 "[    .    1]" 
       1 20 CYS 0.705 0.158  3 0 "[    .    1]" 
       1 21 ASN 0.091 0.044  1 0 "[    .    1]" 
       2  2 VAL 0.148 0.067  1 0 "[    .    1]" 
       2  3 ASN 0.455 0.067  1 0 "[    .    1]" 
       2  4 GLN 0.823 0.082  7 0 "[    .    1]" 
       2  5 HIS 0.516 0.082  7 0 "[    .    1]" 
       2  6 LEU 0.853 0.145  1 0 "[    .    1]" 
       2  7 CYS 0.095 0.049  6 0 "[    .    1]" 
       2  8 GLY 0.486 0.084  3 0 "[    .    1]" 
       2  9 SER 0.934 0.092 10 0 "[    .    1]" 
       2 10 HIS 1.906 0.145  1 0 "[    .    1]" 
       2 11 LEU 0.213 0.082  6 0 "[    .    1]" 
       2 12 VAL 0.705 0.138 10 0 "[    .    1]" 
       2 13 GLU 1.403 0.123  6 0 "[    .    1]" 
       2 14 ALA 0.994 0.082  3 0 "[    .    1]" 
       2 15 LEU 1.404 0.143  5 0 "[    .    1]" 
       2 16 TYR 0.607 0.123  6 0 "[    .    1]" 
       2 17 LEU 0.543 0.082  3 0 "[    .    1]" 
       2 18 VAL 0.580 0.143  5 0 "[    .    1]" 
       2 19 CYS 0.061 0.028  4 0 "[    .    1]" 
       2 20 GLY 0.030 0.030 10 0 "[    .    1]" 
       2 21 GLU 0.159 0.083  4 0 "[    .    1]" 
       2 22 ARG 0.575 0.114  1 0 "[    .    1]" 
       2 23 GLY 0.735 0.114  1 0 "[    .    1]" 
       2 24 SER 0.453 0.104  6 0 "[    .    1]" 
       2 25 PHE 0.383 0.104  6 0 "[    .    1]" 
       2 26 TYR 0.115 0.058  4 0 "[    .    1]" 
       2 27 THR 0.015 0.015  7 0 "[    .    1]" 
       2 28 PRO 0.015 0.015  7 0 "[    .    1]" 
       2 29 LYS 0.026 0.026  6 0 "[    .    1]" 
       2 30 THR 0.026 0.026  6 0 "[    .    1]" 
    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  2 ILE H   1  3 VAL H   . . 3.400 2.457 2.026 3.424 0.024  1 0 "[    .    1]" 1 
         2 1  2 ILE HA  1  3 VAL H   . . 4.300 3.349 3.001 3.625     .  0 0 "[    .    1]" 1 
         3 1  2 ILE MD  1 19 TYR HB3 . . 5.300 3.865 3.139 4.612     .  0 0 "[    .    1]" 1 
         4 1  2 ILE MD  1 19 TYR HD1 . . 3.700 2.386 1.958 2.864     .  0 0 "[    .    1]" 1 
         5 1  2 ILE MG  1  3 VAL HA  . . 4.400 3.485 3.099 3.689     .  0 0 "[    .    1]" 1 
         6 1  2 ILE MG  1 19 TYR HD1 . . 4.400 3.411 2.278 4.012     .  0 0 "[    .    1]" 1 
         7 1  3 VAL HA  1  4 GLU H   . . 3.400 3.098 2.563 3.455 0.055  1 0 "[    .    1]" 1 
         8 1  3 VAL HA  1  6 CYS H   . . 4.300 3.872 3.311 4.334 0.034  4 0 "[    .    1]" 1 
         9 1  3 VAL HA  2 11 LEU MD1 . . 6.100 2.900 1.915 5.320     .  0 0 "[    .    1]" 1 
        10 1  3 VAL HA  2 11 LEU MD2 . . 6.100 3.588 2.190 4.255     .  0 0 "[    .    1]" 1 
        11 1  3 VAL MG1 1  6 CYS H   . . 7.000 5.564 4.830 6.011     .  0 0 "[    .    1]" 1 
        12 1  3 VAL MG2 1  6 CYS H   . . 7.000 5.546 5.086 6.213     .  0 0 "[    .    1]" 1 
        13 1  4 GLU H   1  5 GLN H   . . 4.300 2.761 1.842 3.382     .  0 0 "[    .    1]" 1 
        14 1  4 GLU HA  1  8 THR HB  . . 4.300 4.217 3.557 4.380 0.080  6 0 "[    .    1]" 1 
        15 1  4 GLU HA  1  8 THR MG  . . 5.300 4.418 4.023 4.948     .  0 0 "[    .    1]" 1 
        16 1  4 GLU HB2 1  5 GLN H   . . 4.400 3.106 2.355 4.419 0.019 10 0 "[    .    1]" 1 
        17 1  4 GLU HB3 1  5 GLN H   . . 4.400 3.598 2.337 4.441 0.041 10 0 "[    .    1]" 1 
        18 1  4 GLU HG2 1  5 GLN H   . . 6.000 4.841 4.247 5.881     .  0 0 "[    .    1]" 1 
        19 1  4 GLU HG3 1  5 GLN H   . . 6.000 4.538 3.785 5.570     .  0 0 "[    .    1]" 1 
        20 1  5 GLN H   1  6 CYS H   . . 3.400 2.711 1.819 3.152     .  0 0 "[    .    1]" 1 
        21 1  5 GLN HA  1  6 CYS H   . . 4.300 3.523 3.461 3.591     .  0 0 "[    .    1]" 1 
        22 1  5 GLN HA  1  7 CYS H   . . 3.400 3.505 3.452 3.568 0.168  3 0 "[    .    1]" 1 
        23 1  5 GLN HA  1  8 THR H   . . 4.300 3.785 3.398 4.195     .  0 0 "[    .    1]" 1 
        24 1  5 GLN HB3 1  6 CYS H   . . 4.300 2.269 2.152 2.442     .  0 0 "[    .    1]" 1 
        25 1  5 GLN HB3 1  7 CYS H   . . 4.400 4.437 4.404 4.462 0.062  8 0 "[    .    1]" 1 
        26 1  6 CYS H   1  7 CYS H   . . 3.400 2.737 2.459 2.914     .  0 0 "[    .    1]" 1 
        27 1  6 CYS HA  1  7 CYS H   . . 3.400 3.041 2.805 3.246     .  0 0 "[    .    1]" 1 
        28 1  6 CYS HA  1 11 CYS HB2 . . 5.100 4.119 2.206 4.830     .  0 0 "[    .    1]" 1 
        29 1  6 CYS HA  1 11 CYS HB3 . . 5.100 3.615 2.439 5.112 0.012  6 0 "[    .    1]" 1 
        30 1  6 CYS HB2 1  7 CYS H   . . 4.300 3.866 3.605 4.105     .  0 0 "[    .    1]" 1 
        31 1  7 CYS HA  1  8 THR H   . . 4.300 3.484 3.403 3.539     .  0 0 "[    .    1]" 1 
        32 1  7 CYS HB2 2  7 CYS H   . . 6.000 4.705 3.014 5.247     .  0 0 "[    .    1]" 1 
        33 1  7 CYS HB3 1  8 THR H   . . 4.300 2.475 2.094 2.751     .  0 0 "[    .    1]" 1 
        34 1  8 THR HA  1  9 SER H   . . 4.300 3.381 2.246 3.581     .  0 0 "[    .    1]" 1 
        35 1  8 THR HB  1  9 SER H   . . 4.300 3.874 3.703 4.328 0.028  5 0 "[    .    1]" 1 
        36 1  9 SER H   2  5 HIS HB3 . . 6.000 5.547 5.154 5.760     .  0 0 "[    .    1]" 1 
        37 1  9 SER HB2 1 10 ILE H   . . 5.100 3.111 2.429 3.699     .  0 0 "[    .    1]" 1 
        38 1  9 SER HB3 1 10 ILE H   . . 5.100 2.475 1.916 3.843     .  0 0 "[    .    1]" 1 
        39 1 10 ILE HA  1 11 CYS H   . . 4.300 2.277 2.067 2.434     .  0 0 "[    .    1]" 1 
        40 1 10 ILE MD  2  3 ASN HB3 . . 4.400 3.294 2.397 3.933     .  0 0 "[    .    1]" 1 
        41 1 10 ILE MD  2  4 GLN HA  . . 4.400 2.998 2.087 3.757     .  0 0 "[    .    1]" 1 
        42 1 10 ILE MG  2  3 ASN HA  . . 4.400 2.075 1.862 2.365     .  0 0 "[    .    1]" 1 
        43 1 10 ILE MG  2  3 ASN HB2 . . 5.400 4.012 3.199 4.477     .  0 0 "[    .    1]" 1 
        44 1 10 ILE MG  2  3 ASN HB3 . . 5.400 3.028 2.096 3.837     .  0 0 "[    .    1]" 1 
        45 1 12 SER HA  1 13 LEU H   . . 2.700 2.437 2.217 2.662     .  0 0 "[    .    1]" 1 
        46 1 12 SER HA  1 13 LEU HB2 . . 6.000 4.708 4.219 5.771     .  0 0 "[    .    1]" 1 
        47 1 12 SER HA  1 13 LEU HB3 . . 6.000 4.990 4.412 5.253     .  0 0 "[    .    1]" 1 
        48 1 12 SER HA  1 15 GLN HB2 . . 6.000 5.088 4.304 5.738     .  0 0 "[    .    1]" 1 
        49 1 12 SER HA  1 15 GLN HB3 . . 6.000 5.131 4.588 6.077 0.077  8 0 "[    .    1]" 1 
        50 1 12 SER HB2 1 13 LEU H   . . 5.100 2.337 2.129 2.606     .  0 0 "[    .    1]" 1 
        51 1 12 SER HB2 1 13 LEU HB3 . . 6.000 4.228 3.874 4.617     .  0 0 "[    .    1]" 1 
        52 1 12 SER HB3 1 13 LEU H   . . 5.100 3.730 3.583 3.920     .  0 0 "[    .    1]" 1 
        53 1 12 SER HB3 1 13 LEU HB3 . . 6.000 5.907 5.597 6.062 0.062  4 0 "[    .    1]" 1 
        54 1 13 LEU H   1 14 TYR H   . . 3.400 2.825 2.570 3.380     .  0 0 "[    .    1]" 1 
        55 1 13 LEU HA  1 14 TYR H   . . 4.300 3.487 3.171 3.642     .  0 0 "[    .    1]" 1 
        56 1 13 LEU HA  1 16 LEU H   . . 4.300 3.758 3.427 4.239     .  0 0 "[    .    1]" 1 
        57 1 13 LEU HA  1 16 LEU HB2 . . 5.100 3.102 2.679 3.641     .  0 0 "[    .    1]" 1 
        58 1 13 LEU HA  1 16 LEU HB3 . . 5.100 3.083 2.352 5.026     .  0 0 "[    .    1]" 1 
        59 1 13 LEU HB2 1 14 TYR H   . . 4.400 3.881 3.407 4.423 0.023 10 0 "[    .    1]" 1 
        60 1 13 LEU HB2 1 14 TYR HA  . . 6.000 5.608 5.002 5.981     .  0 0 "[    .    1]" 1 
        61 1 13 LEU HB3 1 14 TYR H   . . 4.400 2.853 2.154 4.242     .  0 0 "[    .    1]" 1 
        62 1 13 LEU HB3 1 14 TYR HA  . . 6.000 4.496 3.975 5.829     .  0 0 "[    .    1]" 1 
        63 1 13 LEU MD2 2 18 VAL HB  . . 7.000 5.719 4.616 6.152     .  0 0 "[    .    1]" 1 
        64 1 13 LEU HG  1 14 TYR HA  . . 6.000 5.008 3.392 5.965     .  0 0 "[    .    1]" 1 
        65 1 14 TYR HA  1 15 GLN H   . . 4.300 3.570 3.523 3.611     .  0 0 "[    .    1]" 1 
        66 1 14 TYR HA  1 17 GLU H   . . 3.400 3.383 3.133 3.481 0.081  2 0 "[    .    1]" 1 
        67 1 14 TYR HA  1 17 GLU HB2 . . 5.100 3.445 2.493 4.359     .  0 0 "[    .    1]" 1 
        68 1 14 TYR HA  1 17 GLU HB3 . . 5.100 3.921 2.185 5.124 0.024  9 0 "[    .    1]" 1 
        69 1 14 TYR HB2 1 15 GLN H   . . 6.000 3.696 3.370 3.922     .  0 0 "[    .    1]" 1 
        70 1 14 TYR HB3 1 15 GLN H   . . 6.000 2.404 2.083 2.656     .  0 0 "[    .    1]" 1 
        71 1 15 GLN H   1 16 LEU H   . . 3.400 2.775 2.557 2.916     .  0 0 "[    .    1]" 1 
        72 1 15 GLN HA  1 16 LEU H   . . 3.400 3.412 3.083 3.468 0.068  7 0 "[    .    1]" 1 
        73 1 15 GLN HA  1 18 ASN H   . . 4.300 3.984 3.333 4.359 0.059  8 0 "[    .    1]" 1 
        74 1 15 GLN HA  1 18 ASN HB2 . . 5.100 3.857 2.059 4.701     .  0 0 "[    .    1]" 1 
        75 1 15 GLN HB2 1 16 LEU H   . . 5.100 3.411 2.215 4.052     .  0 0 "[    .    1]" 1 
        76 1 15 GLN HB3 1 16 LEU H   . . 5.100 2.773 2.199 4.297     .  0 0 "[    .    1]" 1 
        77 1 16 LEU HA  1 19 TYR H   . . 4.300 4.207 3.965 4.381 0.081  9 0 "[    .    1]" 1 
        78 1 16 LEU HB2 1 17 GLU H   . . 5.100 3.485 2.319 3.815     .  0 0 "[    .    1]" 1 
        79 1 16 LEU HB3 1 17 GLU H   . . 5.100 2.445 1.908 3.200     .  0 0 "[    .    1]" 1 
        80 1 16 LEU HB3 2 18 VAL MG2 . . 5.300 3.738 2.442 4.330     .  0 0 "[    .    1]" 1 
        81 1 16 LEU MD1 2 18 VAL H   . . 6.100 4.493 3.859 5.293     .  0 0 "[    .    1]" 1 
        82 1 16 LEU MD2 2 18 VAL H   . . 6.100 4.322 3.826 5.618     .  0 0 "[    .    1]" 1 
        83 1 16 LEU MD2 2 18 VAL MG2 . . 4.700 2.582 2.084 3.159     .  0 0 "[    .    1]" 1 
        84 1 17 GLU H   1 18 ASN H   . . 3.400 3.012 2.593 3.312     .  0 0 "[    .    1]" 1 
        85 1 17 GLU HA  1 18 ASN H   . . 4.300 3.410 2.807 3.544     .  0 0 "[    .    1]" 1 
        86 1 17 GLU HA  1 20 CYS H   . . 3.400 3.443 3.387 3.558 0.158  3 0 "[    .    1]" 1 
        87 1 17 GLU HA  1 20 CYS HB2 . . 6.000 4.055 2.104 6.010 0.010  3 0 "[    .    1]" 1 
        88 1 17 GLU HA  1 20 CYS HB3 . . 6.000 4.405 2.225 5.578     .  0 0 "[    .    1]" 1 
        89 1 17 GLU HB2 1 18 ASN H   . . 6.000 3.253 2.510 4.444     .  0 0 "[    .    1]" 1 
        90 1 17 GLU HB3 1 18 ASN H   . . 6.000 3.433 2.436 4.103     .  0 0 "[    .    1]" 1 
        91 1 17 GLU HG3 2 18 VAL MG1 . . 5.300 3.851 2.436 4.958     .  0 0 "[    .    1]" 1 
        92 1 18 ASN H   1 19 TYR H   . . 3.400 2.858 1.730 3.148     .  0 0 "[    .    1]" 1 
        93 1 18 ASN HA  1 19 TYR H   . . 3.400 3.400 2.938 3.468 0.068  3 0 "[    .    1]" 1 
        94 1 18 ASN HB2 1 19 TYR H   . . 6.000 3.688 2.666 4.048     .  0 0 "[    .    1]" 1 
        95 1 18 ASN HB3 1 19 TYR H   . . 6.000 3.207 2.443 4.430     .  0 0 "[    .    1]" 1 
        96 1 19 TYR H   1 20 CYS H   . . 2.700 2.515 1.794 2.745 0.045  9 0 "[    .    1]" 1 
        97 1 19 TYR H   2 15 LEU MD2 . . 5.300 4.422 4.313 4.579     .  0 0 "[    .    1]" 1 
        98 1 19 TYR HA  1 20 CYS H   . . 4.300 3.496 3.455 3.569     .  0 0 "[    .    1]" 1 
        99 1 19 TYR HB2 1 20 CYS H   . . 5.100 2.310 1.961 2.800     .  0 0 "[    .    1]" 1 
       100 1 19 TYR HB2 2 15 LEU MD2 . . 5.100 2.358 2.094 3.058     .  0 0 "[    .    1]" 1 
       101 1 19 TYR HB3 1 20 CYS H   . . 5.100 3.481 3.218 3.913     .  0 0 "[    .    1]" 1 
       102 1 19 TYR HB3 2 15 LEU HB2 . . 6.000 5.988 5.885 6.041 0.041  4 0 "[    .    1]" 1 
       103 1 19 TYR HB3 2 15 LEU HB3 . . 6.000 5.121 4.353 5.875     .  0 0 "[    .    1]" 1 
       104 1 19 TYR HB3 2 15 LEU MD2 . . 5.100 2.255 1.862 3.489     .  0 0 "[    .    1]" 1 
       105 1 20 CYS H   2 19 CYS HB2 . . 4.400 4.131 3.338 4.428 0.028  4 0 "[    .    1]" 1 
       106 1 20 CYS HA  1 21 ASN H   . . 3.400 2.747 2.240 3.444 0.044  1 0 "[    .    1]" 1 
       107 1 20 CYS HB2 1 21 ASN H   . . 6.000 3.307 1.993 4.516     .  0 0 "[    .    1]" 1 
       108 1 20 CYS HB3 1 21 ASN H   . . 6.000 3.042 1.988 4.378     .  0 0 "[    .    1]" 1 
       109 2  2 VAL HA  2  3 ASN H   . . 2.700 2.361 2.252 2.527     .  0 0 "[    .    1]" 1 
       110 2  2 VAL HB  2  3 ASN H   . . 4.300 3.982 3.543 4.367 0.067  1 0 "[    .    1]" 1 
       111 2  2 VAL MG1 2  3 ASN H   . . 6.100 3.370 1.813 4.086     .  0 0 "[    .    1]" 1 
       112 2  3 ASN HA  2  4 GLN H   . . 2.700 2.472 2.225 2.717 0.017  4 0 "[    .    1]" 1 
       113 2  3 ASN HB3 2  4 GLN H   . . 4.300 4.308 4.111 4.363 0.063  9 0 "[    .    1]" 1 
       114 2  4 GLN H   2  5 HIS H   . . 4.300 4.352 4.321 4.382 0.082  7 0 "[    .    1]" 1 
       115 2  4 GLN HA  2  5 HIS H   . . 2.700 2.436 2.226 2.668     .  0 0 "[    .    1]" 1 
       116 2  4 GLN HB3 2  5 HIS H   . . 4.300 3.492 2.832 3.901     .  0 0 "[    .    1]" 1 
       117 2  5 HIS HA  2  6 LEU H   . . 3.400 2.192 2.088 2.316     .  0 0 "[    .    1]" 1 
       118 2  5 HIS HB3 2  6 LEU H   . . 3.400 2.831 2.156 3.325     .  0 0 "[    .    1]" 1 
       119 2  6 LEU HA  2  7 CYS H   . . 3.400 2.458 2.029 3.446 0.046  2 0 "[    .    1]" 1 
       120 2  6 LEU HA  2 10 HIS H   . . 4.300 4.357 4.135 4.445 0.145  1 0 "[    .    1]" 1 
       121 2  6 LEU MD1 2  7 CYS H   . . 7.000 4.834 3.872 5.646     .  0 0 "[    .    1]" 1 
       122 2  6 LEU MD1 2 11 LEU HA  . . 6.100 4.266 3.371 4.948     .  0 0 "[    .    1]" 1 
       123 2  6 LEU MD2 2  7 CYS H   . . 7.000 4.516 2.768 5.712     .  0 0 "[    .    1]" 1 
       124 2  6 LEU MD2 2 11 LEU HA  . . 6.100 3.968 2.327 5.512     .  0 0 "[    .    1]" 1 
       125 2  7 CYS H   2 10 HIS HB2 . . 6.000 3.477 2.575 4.343     .  0 0 "[    .    1]" 1 
       126 2  7 CYS H   2 10 HIS HB3 . . 6.000 4.834 3.895 6.049 0.049  6 0 "[    .    1]" 1 
       127 2  7 CYS HB2 2  8 GLY H   . . 6.000 3.790 2.056 4.503     .  0 0 "[    .    1]" 1 
       128 2  7 CYS HB3 2  8 GLY H   . . 6.000 3.467 1.920 4.353     .  0 0 "[    .    1]" 1 
       129 2  8 GLY HA2 2  9 SER H   . . 3.400 3.445 3.416 3.484 0.084  3 0 "[    .    1]" 1 
       130 2  8 GLY HA3 2  9 SER H   . . 2.700 2.304 2.181 2.605     .  0 0 "[    .    1]" 1 
       131 2  8 GLY HA3 2 10 HIS H   . . 4.300 4.058 3.524 4.319 0.019  9 0 "[    .    1]" 1 
       132 2  9 SER H   2 10 HIS H   . . 4.300 2.103 1.837 2.836     .  0 0 "[    .    1]" 1 
       133 2  9 SER HA  2 10 HIS H   . . 3.400 3.348 2.909 3.492 0.092 10 0 "[    .    1]" 1 
       134 2  9 SER HA  2 12 VAL H   . . 4.300 3.719 3.237 4.080     .  0 0 "[    .    1]" 1 
       135 2  9 SER HA  2 12 VAL HB  . . 4.400 3.171 2.360 4.325     .  0 0 "[    .    1]" 1 
       136 2  9 SER HB2 2 12 VAL HB  . . 6.100 4.711 2.982 5.383     .  0 0 "[    .    1]" 1 
       137 2  9 SER HB3 2 10 HIS H   . . 4.300 3.822 3.021 4.342 0.042  6 0 "[    .    1]" 1 
       138 2  9 SER HB3 2 12 VAL HB  . . 6.100 5.014 3.972 6.114 0.014  9 0 "[    .    1]" 1 
       139 2 10 HIS H   2 11 LEU H   . . 3.400 2.983 2.112 3.482 0.082  6 0 "[    .    1]" 1 
       140 2 10 HIS HA  2 13 GLU HB2 . . 4.400 3.284 2.658 3.870     .  0 0 "[    .    1]" 1 
       141 2 10 HIS HA  2 13 GLU HB3 . . 4.400 3.355 2.469 4.500 0.100  6 0 "[    .    1]" 1 
       142 2 10 HIS HA  2 13 GLU HG2 . . 5.100 4.676 4.078 5.169 0.069  7 0 "[    .    1]" 1 
       143 2 10 HIS HA  2 13 GLU HG3 . . 5.100 4.333 3.743 5.164 0.064  3 0 "[    .    1]" 1 
       144 2 10 HIS HB2 2 11 LEU H   . . 3.400 2.622 2.118 3.480 0.080  8 0 "[    .    1]" 1 
       145 2 11 LEU HA  2 14 ALA H   . . 3.400 3.237 3.026 3.438 0.038  4 0 "[    .    1]" 1 
       146 2 11 LEU HA  2 14 ALA MB  . . 3.700 2.509 2.176 2.887     .  0 0 "[    .    1]" 1 
       147 2 11 LEU HB2 2 12 VAL H   . . 3.400 2.565 2.152 2.891     .  0 0 "[    .    1]" 1 
       148 2 12 VAL H   2 13 GLU H   . . 4.300 2.824 2.642 2.996     .  0 0 "[    .    1]" 1 
       149 2 12 VAL HA  2 13 GLU H   . . 3.400 3.438 3.404 3.469 0.069 10 0 "[    .    1]" 1 
       150 2 12 VAL HA  2 15 LEU H   . . 4.300 3.856 3.594 4.253     .  0 0 "[    .    1]" 1 
       151 2 12 VAL HA  2 15 LEU HB2 . . 5.100 2.840 2.146 3.597     .  0 0 "[    .    1]" 1 
       152 2 12 VAL HA  2 15 LEU HB3 . . 5.100 4.074 2.475 5.115 0.015  7 0 "[    .    1]" 1 
       153 2 12 VAL HA  2 15 LEU MD1 . . 5.400 2.374 1.908 3.649     .  0 0 "[    .    1]" 1 
       154 2 12 VAL HA  2 15 LEU MD2 . . 5.400 4.408 2.299 5.097     .  0 0 "[    .    1]" 1 
       155 2 12 VAL HA  2 15 LEU HG  . . 4.300 4.210 3.639 4.438 0.138 10 0 "[    .    1]" 1 
       156 2 12 VAL HB  2 13 GLU H   . . 3.400 2.569 2.213 3.436 0.036  9 0 "[    .    1]" 1 
       157 2 12 VAL MG1 2 13 GLU HA  . . 7.000 3.677 3.117 4.177     .  0 0 "[    .    1]" 1 
       158 2 12 VAL MG2 2 13 GLU HA  . . 7.000 5.298 4.098 5.524     .  0 0 "[    .    1]" 1 
       159 2 13 GLU H   2 14 ALA MB  . . 5.300 4.398 4.150 4.702     .  0 0 "[    .    1]" 1 
       160 2 13 GLU HA  2 14 ALA H   . . 4.300 3.562 3.493 3.613     .  0 0 "[    .    1]" 1 
       161 2 13 GLU HA  2 16 TYR H   . . 3.400 3.455 3.373 3.523 0.123  6 0 "[    .    1]" 1 
       162 2 13 GLU HA  2 16 TYR HB2 . . 4.400 3.591 2.996 4.083     .  0 0 "[    .    1]" 1 
       163 2 13 GLU HA  2 16 TYR HB3 . . 4.400 2.707 2.261 3.201     .  0 0 "[    .    1]" 1 
       164 2 13 GLU HB3 2 14 ALA H   . . 3.400 2.688 2.252 3.326     .  0 0 "[    .    1]" 1 
       165 2 14 ALA H   2 15 LEU H   . . 3.400 2.776 2.643 2.928     .  0 0 "[    .    1]" 1 
       166 2 14 ALA HA  2 15 LEU H   . . 3.400 3.381 2.996 3.473 0.073  3 0 "[    .    1]" 1 
       167 2 14 ALA HA  2 17 LEU H   . . 3.400 3.422 3.128 3.482 0.082  3 0 "[    .    1]" 1 
       168 2 14 ALA HA  2 17 LEU QB  . . 4.400 2.619 2.149 3.305     .  0 0 "[    .    1]" 1 
       169 2 14 ALA MB  2 15 LEU H   . . 4.400 2.609 2.295 3.532     .  0 0 "[    .    1]" 1 
       170 2 15 LEU HA  2 16 TYR H   . . 4.300 3.582 3.551 3.644     .  0 0 "[    .    1]" 1 
       171 2 15 LEU HA  2 18 VAL H   . . 3.400 3.441 3.379 3.543 0.143  5 0 "[    .    1]" 1 
       172 2 15 LEU HA  2 18 VAL HB  . . 3.400 3.216 2.935 3.472 0.072  8 0 "[    .    1]" 1 
       173 2 15 LEU HA  2 18 VAL MG1 . . 5.400 4.600 4.317 4.962     .  0 0 "[    .    1]" 1 
       174 2 15 LEU HA  2 18 VAL MG2 . . 5.400 4.061 3.347 4.439     .  0 0 "[    .    1]" 1 
       175 2 15 LEU HA  2 19 CYS H   . . 4.300 3.111 2.190 3.903     .  0 0 "[    .    1]" 1 
       176 2 15 LEU HB2 2 16 TYR H   . . 5.100 2.549 2.138 3.431     .  0 0 "[    .    1]" 1 
       177 2 15 LEU HB2 2 18 VAL MG1 . . 8.700 7.074 6.810 7.500     .  0 0 "[    .    1]" 1 
       178 2 15 LEU HB2 2 18 VAL MG2 . . 8.700 6.299 5.600 6.745     .  0 0 "[    .    1]" 1 
       179 2 15 LEU HB2 2 19 CYS HB2 . . 7.700 6.181 4.182 7.185     .  0 0 "[    .    1]" 1 
       180 2 15 LEU HB3 2 16 TYR H   . . 5.100 2.964 2.388 3.590     .  0 0 "[    .    1]" 1 
       181 2 15 LEU HB3 2 18 VAL MG1 . . 8.700 6.501 6.095 6.941     .  0 0 "[    .    1]" 1 
       182 2 15 LEU HB3 2 18 VAL MG2 . . 8.700 6.265 5.824 6.638     .  0 0 "[    .    1]" 1 
       183 2 15 LEU HB3 2 19 CYS HB2 . . 7.700 4.816 2.817 6.349     .  0 0 "[    .    1]" 1 
       184 2 15 LEU HB3 2 19 CYS HB3 . . 7.700 5.939 3.426 7.615     .  0 0 "[    .    1]" 1 
       185 2 15 LEU MD1 2 19 CYS H   . . 7.000 5.839 5.296 6.355     .  0 0 "[    .    1]" 1 
       186 2 16 TYR H   2 17 LEU H   . . 4.300 2.923 2.718 3.101     .  0 0 "[    .    1]" 1 
       187 2 16 TYR HA  2 17 LEU H   . . 4.300 3.504 3.442 3.572     .  0 0 "[    .    1]" 1 
       188 2 16 TYR HB3 2 17 LEU H   . . 3.400 2.593 2.248 2.943     .  0 0 "[    .    1]" 1 
       189 2 16 TYR QD  2 17 LEU QB  . . 4.300 3.053 2.767 3.541     .  0 0 "[    .    1]" 1 
       190 2 16 TYR QD  2 17 LEU MD1 . . 5.400 3.895 3.472 4.505     .  0 0 "[    .    1]" 1 
       191 2 16 TYR QD  2 17 LEU MD2 . . 5.400 4.709 4.485 5.067     .  0 0 "[    .    1]" 1 
       192 2 17 LEU H   2 18 VAL H   . . 4.300 2.784 2.474 3.069     .  0 0 "[    .    1]" 1 
       193 2 17 LEU HA  2 18 VAL H   . . 4.300 3.556 3.513 3.610     .  0 0 "[    .    1]" 1 
       194 2 17 LEU QB  2 18 VAL H   . . 3.400 2.722 2.495 3.052     .  0 0 "[    .    1]" 1 
       195 2 17 LEU HG  2 18 VAL H   . . 4.300 4.041 3.725 4.355 0.055  5 0 "[    .    1]" 1 
       196 2 18 VAL H   2 19 CYS H   . . 3.400 2.637 2.381 2.948     .  0 0 "[    .    1]" 1 
       197 2 18 VAL HA  2 19 CYS H   . . 4.300 3.568 3.483 3.615     .  0 0 "[    .    1]" 1 
       198 2 18 VAL HB  2 19 CYS H   . . 3.400 2.194 1.967 2.500     .  0 0 "[    .    1]" 1 
       199 2 18 VAL MG1 2 19 CYS H   . . 3.400 2.999 2.698 3.289     .  0 0 "[    .    1]" 1 
       200 2 18 VAL MG1 2 19 CYS HA  . . 7.000 3.812 3.217 4.075     .  0 0 "[    .    1]" 1 
       201 2 18 VAL MG1 2 19 CYS HB2 . . 6.100 3.752 3.252 4.676     .  0 0 "[    .    1]" 1 
       202 2 18 VAL MG2 2 19 CYS H   . . 7.000 3.734 3.576 3.928     .  0 0 "[    .    1]" 1 
       203 2 18 VAL MG2 2 19 CYS HB2 . . 6.100 5.424 5.068 5.596     .  0 0 "[    .    1]" 1 
       204 2 19 CYS H   2 20 GLY H   . . 3.400 2.661 1.921 3.371     .  0 0 "[    .    1]" 1 
       205 2 19 CYS HB2 2 20 GLY H   . . 6.000 2.891 1.779 4.377     .  0 0 "[    .    1]" 1 
       206 2 19 CYS HB3 2 20 GLY H   . . 6.000 3.569 2.633 4.368     .  0 0 "[    .    1]" 1 
       207 2 20 GLY HA2 2 21 GLU H   . . 4.300 2.949 2.147 3.524     .  0 0 "[    .    1]" 1 
       208 2 20 GLY HA2 2 22 ARG H   . . 5.100 4.365 3.583 5.079     .  0 0 "[    .    1]" 1 
       209 2 20 GLY HA3 2 21 GLU H   . . 4.300 2.628 2.112 3.404     .  0 0 "[    .    1]" 1 
       210 2 20 GLY HA3 2 22 ARG H   . . 5.100 4.189 3.374 5.130 0.030 10 0 "[    .    1]" 1 
       211 2 21 GLU H   2 22 ARG H   . . 3.400 2.802 1.976 3.418 0.018 10 0 "[    .    1]" 1 
       212 2 21 GLU HA  2 22 ARG H   . . 3.400 2.807 2.215 3.442 0.042  7 0 "[    .    1]" 1 
       213 2 21 GLU HA  2 23 GLY H   . . 4.300 3.723 3.127 4.383 0.083  4 0 "[    .    1]" 1 
       214 2 21 GLU HB2 2 22 ARG H   . . 5.100 4.166 2.484 4.527     .  0 0 "[    .    1]" 1 
       215 2 21 GLU HB3 2 22 ARG H   . . 5.100 4.127 2.279 4.644     .  0 0 "[    .    1]" 1 
       216 2 22 ARG H   2 23 GLY H   . . 3.400 2.869 2.187 3.338     .  0 0 "[    .    1]" 1 
       217 2 22 ARG HA  2 23 GLY H   . . 2.700 2.586 2.403 2.779 0.079  3 0 "[    .    1]" 1 
       218 2 22 ARG HB3 2 23 GLY H   . . 4.300 4.334 4.252 4.414 0.114  1 0 "[    .    1]" 1 
       219 2 23 GLY HA2 2 24 SER H   . . 3.400 3.002 2.214 3.448 0.048  8 0 "[    .    1]" 1 
       220 2 23 GLY HA3 2 24 SER H   . . 3.400 2.653 2.152 3.476 0.076  9 0 "[    .    1]" 1 
       221 2 24 SER HA  2 25 PHE H   . . 3.400 2.605 2.068 3.504 0.104  6 0 "[    .    1]" 1 
       222 2 24 SER HB3 2 25 PHE H   . . 4.300 3.592 2.084 4.361 0.061  9 0 "[    .    1]" 1 
       223 2 25 PHE H   2 26 TYR H   . . 4.300 3.071 1.721 3.747     .  0 0 "[    .    1]" 1 
       224 2 25 PHE HA  2 26 TYR H   . . 3.400 2.786 2.179 3.458 0.058  4 0 "[    .    1]" 1 
       225 2 25 PHE HB2 2 26 TYR H   . . 5.100 3.790 1.794 4.630     .  0 0 "[    .    1]" 1 
       226 2 25 PHE HB3 2 26 TYR H   . . 5.100 3.827 2.156 4.739     .  0 0 "[    .    1]" 1 
       227 2 26 TYR HA  2 27 THR H   . . 2.700 2.293 2.048 2.650     .  0 0 "[    .    1]" 1 
       228 2 27 THR HB  2 28 PRO HD2 . . 5.100 4.351 3.440 4.996     .  0 0 "[    .    1]" 1 
       229 2 27 THR HB  2 28 PRO HD3 . . 5.100 4.326 2.232 5.115 0.015  7 0 "[    .    1]" 1 
       230 2 27 THR MG  2 28 PRO HD2 . . 6.100 4.409 2.000 5.007     .  0 0 "[    .    1]" 1 
       231 2 27 THR MG  2 28 PRO HD3 . . 6.100 4.281 2.723 4.900     .  0 0 "[    .    1]" 1 
       232 2 28 PRO HD2 2 29 LYS H   . . 6.000 4.370 2.217 5.735     .  0 0 "[    .    1]" 1 
       233 2 28 PRO HD3 2 29 LYS H   . . 6.000 4.920 3.776 5.631     .  0 0 "[    .    1]" 1 
       234 2 29 LYS HA  2 30 THR H   . . 2.700 2.463 2.183 2.726 0.026  6 0 "[    .    1]" 1 
    stop_

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