NMR Restraints Grid

Result table
 (Save to zip file containing files for each block)

image mrblock_id pdb_id cing stage program type subtype subsubtype
386835 1m2c cing 4-filtered-FRED Wattos check violation distance


data_1m2c


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              120
    _Distance_constraint_stats_list.Viol_count                    657
    _Distance_constraint_stats_list.Viol_total                    1545.872
    _Distance_constraint_stats_list.Viol_max                      0.892
    _Distance_constraint_stats_list.Viol_rms                      0.1251
    _Distance_constraint_stats_list.Viol_average_all_restraints   0.0657
    _Distance_constraint_stats_list.Viol_average_violations_only  0.1681
    _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  1 GLY  0.000 0.000  .  0 "[    .    1    ]" 
       1  2 CYS  0.843 0.305  7  0 "[    .    1    ]" 
       1  3 CYS  5.270 0.527  8  1 "[    .  + 1    ]" 
       1  4 SER  5.714 0.433  7  0 "[    .    1    ]" 
       1  5 ASN  6.267 0.309  2  0 "[    .    1    ]" 
       1  6 PRO  4.770 0.309  2  0 "[    .    1    ]" 
       1  7 VAL 11.634 0.276 10  0 "[    .    1    ]" 
       1  8 CYS 14.497 0.486  8  0 "[    .    1    ]" 
       1  9 HIS 17.187 0.647  7  2 "[    . +- 1    ]" 
       1 10 LEU 20.533 0.486  8  0 "[    .    1    ]" 
       1 11 GLU 27.125 0.849 10 12 "[**-*.** *+****]" 
       1 12 HIS 16.878 0.683 11  5 "[   -.*  **+   ]" 
       1 13 SER 23.501 0.892  7  6 "[* - .*+  1* * ]" 
       1 14 ASN  5.644 0.304 14  0 "[    .    1    ]" 
       1 15 LEU 11.389 0.689  6  2 "[    .+   1 -  ]" 
       1 16 CYS 11.965 0.892  7  4 "[*   .*+  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  1 GLY QA   1  2 CYS H        . . 3.375 2.735 2.251 3.271     .  0 0 "[    .    1    ]" 1 
         2 1  1 GLY QA   1  3 CYS H        . . 4.698 4.101 3.891 4.381     .  0 0 "[    .    1    ]" 1 
         3 1  2 CYS H    1  2 CYS HA   3.004 . 3.004 2.865 2.263 2.951     .  0 0 "[    .    1    ]" 1 
         4 1  2 CYS H    1  2 CYS QB   2.574 . 2.574 2.105 1.916 2.266     .  0 0 "[    .    1    ]" 1 
         5 1  2 CYS H    1  3 CYS H    3.259 . 3.259 2.996 2.745 3.483 0.224  7 0 "[    .    1    ]" 1 
         6 1  2 CYS HA   1  2 CYS QB   2.404 . 2.404 2.302 1.898 2.436 0.032 14 0 "[    .    1    ]" 1 
         7 1  2 CYS HA   1  3 CYS H    3.745 . 3.745 3.470 1.601 3.721     .  0 0 "[    .    1    ]" 1 
         8 1  2 CYS QB   1  3 CYS H    2.698 . 2.698 2.683 2.377 3.003 0.305  7 0 "[    .    1    ]" 1 
         9 1  3 CYS H    1  3 CYS HA   3.004 . 3.004 2.953 2.878 3.126 0.122  7 0 "[    .    1    ]" 1 
        10 1  3 CYS H    1  3 CYS QB   2.961 . 2.961 2.169 1.969 2.551     .  0 0 "[    .    1    ]" 1 
        11 1  3 CYS H    1  4 SER H    2.946 . 2.946 2.898 2.366 2.994 0.048  1 0 "[    .    1    ]" 1 
        12 1  3 CYS H    1  5 ASN H    5.169 . 5.169 4.344 4.149 4.488     .  0 0 "[    .    1    ]" 1 
        13 1  3 CYS HA   1  9 HIS HD2  4.169 . 4.169 4.456 4.356 4.696 0.527  8 1 "[    .  + 1    ]" 1 
        14 1  3 CYS QB   1  4 SER H    3.283 . 3.283 2.833 2.398 3.171     .  0 0 "[    .    1    ]" 1 
        15 1  4 SER H    1  4 SER HA   3.046 . 3.046 2.988 2.909 3.026     .  0 0 "[    .    1    ]" 1 
        16 1  4 SER H    1  4 SER HB2  3.529 . 3.529 3.354 2.481 3.720 0.191  2 0 "[    .    1    ]" 1 
        17 1  4 SER H    1  4 SER HB3  3.288 . 3.288 2.888 2.388 3.691 0.403  9 0 "[    .    1    ]" 1 
        18 1  4 SER H    1  5 ASN H    2.538 . 2.538 2.664 2.553 2.799 0.261  7 0 "[    .    1    ]" 1 
        19 1  4 SER HA   1  4 SER HB2  2.531 . 2.531 2.506 2.217 2.964 0.433  7 0 "[    .    1    ]" 1 
        20 1  4 SER HA   1  4 SER HB3  2.683 . 2.683 2.502 2.312 2.926 0.243  8 0 "[    .    1    ]" 1 
        21 1  4 SER HA   1  5 ASN H    3.460 . 3.460 3.440 3.333 3.535 0.075  9 0 "[    .    1    ]" 1 
        22 1  5 ASN H    1  5 ASN HA   3.113 . 3.113 3.017 2.924 3.072     .  0 0 "[    .    1    ]" 1 
        23 1  5 ASN H    1  5 ASN QB   2.595 . 2.595 2.325 1.926 2.543     .  0 0 "[    .    1    ]" 1 
        24 1  5 ASN H    1  5 ASN HD21 4.645 . 4.645 4.736 4.680 4.850 0.205  1 0 "[    .    1    ]" 1 
        25 1  5 ASN HA   1  5 ASN QB       . . 2.554 2.472 2.378 2.579 0.025  2 0 "[    .    1    ]" 1 
        26 1  5 ASN HA   1  6 PRO HD2  2.255 . 2.255 2.360 2.168 2.564 0.309  2 0 "[    .    1    ]" 1 
        27 1  5 ASN QB   1  5 ASN HD22 3.169 . 3.169 3.100 3.053 3.175 0.006  7 0 "[    .    1    ]" 1 
        28 1  5 ASN QB   1  8 CYS H    2.937 . 2.937 2.663 2.351 2.861     .  0 0 "[    .    1    ]" 1 
        29 1  5 ASN HD21 1  7 VAL HB   3.683 . 3.683 3.781 3.739 3.828 0.145  8 0 "[    .    1    ]" 1 
        30 1  6 PRO HA   1  6 PRO HB2  2.718 . 2.718 2.711 2.650 2.800 0.082  5 0 "[    .    1    ]" 1 
        31 1  6 PRO HA   1  6 PRO HB3  2.541 . 2.541 2.298 2.226 2.349     .  0 0 "[    .    1    ]" 1 
        32 1  6 PRO HA   1  7 VAL H    3.204 . 3.204 3.413 3.369 3.463 0.259 11 0 "[    .    1    ]" 1 
        33 1  6 PRO HD3  1  6 PRO QG   2.531 . 2.531 2.341 2.193 2.413     .  0 0 "[    .    1    ]" 1 
        34 1  6 PRO QG   1  7 VAL H    3.210 . 3.210 2.291 1.764 3.157     .  0 0 "[    .    1    ]" 1 
        35 1  7 VAL H    1  7 VAL HA   2.995 . 2.995 2.977 2.929 3.028 0.033  1 0 "[    .    1    ]" 1 
        36 1  7 VAL H    1  7 VAL HB   2.194 . 2.194 2.279 2.249 2.313 0.119  8 0 "[    .    1    ]" 1 
        37 1  7 VAL H    1  7 VAL MG1      . . 4.648 3.795 3.749 3.841     .  0 0 "[    .    1    ]" 1 
        38 1  7 VAL H    1  7 VAL MG2      . . 4.257 2.418 2.209 2.761     .  0 0 "[    .    1    ]" 1 
        39 1  7 VAL H    1  8 CYS H    2.602 . 2.602 2.775 2.673 2.878 0.276 10 0 "[    .    1    ]" 1 
        40 1  7 VAL HA   1  7 VAL HB   3.107 . 3.107 3.117 3.093 3.135 0.028 12 0 "[    .    1    ]" 1 
        41 1  7 VAL HA   1  8 CYS H    3.442 . 3.442 3.474 3.376 3.550 0.108  1 0 "[    .    1    ]" 1 
        42 1  7 VAL HA   1 10 LEU H    3.286 . 3.286 3.498 3.428 3.553 0.267  5 0 "[    .    1    ]" 1 
        43 1  7 VAL HA   1 10 LEU QB       . . 3.938 2.904 2.600 3.106     .  0 0 "[    .    1    ]" 1 
        44 1  7 VAL HB   1  8 CYS H    2.629 . 2.629 2.401 2.149 2.644 0.015  8 0 "[    .    1    ]" 1 
        45 1  7 VAL MG1  1  8 CYS H        . . 4.307 2.979 2.760 3.347     .  0 0 "[    .    1    ]" 1 
        46 1  7 VAL MG2  1  8 CYS H        . . 5.478 3.932 3.784 4.100     .  0 0 "[    .    1    ]" 1 
        47 1  8 CYS H    1  8 CYS HA   2.563 . 2.563 2.801 1.963 2.917 0.354 10 0 "[    .    1    ]" 1 
        48 1  8 CYS H    1  8 CYS QB       . . 3.553 2.535 2.335 2.965     .  0 0 "[    .    1    ]" 1 
        49 1  8 CYS H    1  9 HIS H    2.891 . 2.891 2.737 2.434 2.967 0.076  8 0 "[    .    1    ]" 1 
        50 1  8 CYS HA   1  9 HIS H    3.059 . 3.059 3.082 1.866 3.223 0.164  1 0 "[    .    1    ]" 1 
        51 1  8 CYS HA   1 10 LEU H    3.085 . 3.085 3.433 3.349 3.571 0.486  8 0 "[    .    1    ]" 1 
        52 1  8 CYS HA   1 11 GLU H    3.614 . 3.614 3.569 2.907 4.097 0.483  8 0 "[    .    1    ]" 1 
        53 1  9 HIS H    1  9 HIS HA   2.736 . 2.736 2.891 2.851 2.936 0.200 12 0 "[    .    1    ]" 1 
        54 1  9 HIS H    1  9 HIS HB2  2.574 . 2.574 2.436 2.062 2.633 0.059  9 0 "[    .    1    ]" 1 
        55 1  9 HIS H    1  9 HIS HB3  2.530 . 2.530 2.214 2.092 2.403     .  0 0 "[    .    1    ]" 1 
        56 1  9 HIS H    1 10 LEU H    3.086 . 3.086 2.521 2.277 2.689     .  0 0 "[    .    1    ]" 1 
        57 1  9 HIS HA   1  9 HIS HB2  2.379 . 2.379 2.493 2.292 2.650 0.271  8 0 "[    .    1    ]" 1 
        58 1  9 HIS HA   1  9 HIS HD2  3.594 . 3.594 3.356 3.077 3.666 0.072  9 0 "[    .    1    ]" 1 
        59 1  9 HIS HA   1 10 LEU H    3.159 . 3.159 3.336 3.171 3.435 0.276 13 0 "[    .    1    ]" 1 
        60 1  9 HIS HB3  1  9 HIS HD2  3.184 . 3.184 3.147 2.586 3.359 0.175 13 0 "[    .    1    ]" 1 
        61 1  9 HIS HB3  1 10 LEU H    2.530 . 2.530 2.502 2.017 2.790 0.260 12 0 "[    .    1    ]" 1 
        62 1  9 HIS HD2  1 10 LEU HA   3.555 . 3.555 3.011 2.499 3.384     .  0 0 "[    .    1    ]" 1 
        63 1  9 HIS HD2  1 10 LEU QD       . . 3.884 2.382 2.298 2.448     .  0 0 "[    .    1    ]" 1 
        64 1  9 HIS HD2  1 13 SER HA   3.218 . 3.218 3.177 2.858 3.316 0.098 12 0 "[    .    1    ]" 1 
        65 1  9 HIS HD2  1 16 CYS HB2  3.618 . 3.618 2.718 2.151 3.401     .  0 0 "[    .    1    ]" 1 
        66 1  9 HIS HD2  1 16 CYS HB3  3.783 . 3.783 3.100 2.766 3.485     .  0 0 "[    .    1    ]" 1 
        67 1  9 HIS HE1  1 16 CYS HB2  4.588 . 4.588 4.431 3.968 4.725 0.137  3 0 "[    .    1    ]" 1 
        68 1  9 HIS HE1  1 16 CYS HB3  3.774 . 3.774 3.699 2.796 4.421 0.647  7 1 "[    . +  1    ]" 1 
        69 1 10 LEU H    1 10 LEU QB       . . 3.327 2.720 2.601 2.809     .  0 0 "[    .    1    ]" 1 
        70 1 10 LEU H    1 10 LEU HG   3.088 . 3.088 3.080 2.967 3.181 0.093 12 0 "[    .    1    ]" 1 
        71 1 10 LEU H    1 11 GLU H    2.648 . 2.648 2.743 2.444 2.976 0.328 10 0 "[    .    1    ]" 1 
        72 1 10 LEU H    1 12 HIS H    3.441 . 3.441 3.634 3.473 3.840 0.399 12 0 "[    .    1    ]" 1 
        73 1 10 LEU HA   1 10 LEU HG   3.366 . 3.366 3.010 2.916 3.176     .  0 0 "[    .    1    ]" 1 
        74 1 10 LEU HA   1 11 GLU H    3.352 . 3.352 3.620 3.469 3.695 0.343 11 0 "[    .    1    ]" 1 
        75 1 11 GLU H    1 11 GLU HA   2.948 . 2.948 2.708 2.511 2.833     .  0 0 "[    .    1    ]" 1 
        76 1 11 GLU H    1 11 GLU QB   2.530 . 2.530 2.124 1.846 2.414     .  0 0 "[    .    1    ]" 1 
        77 1 11 GLU H    1 11 GLU HG2  2.826 . 2.826 3.082 2.390 3.675 0.849 10 6 "[*-* .*   +  * ]" 1 
        78 1 11 GLU H    1 11 GLU HG3  3.766 . 3.766 2.971 2.125 3.949 0.183 11 0 "[    .    1    ]" 1 
        79 1 11 GLU H    1 12 HIS H    2.697 . 2.697 3.130 2.715 3.380 0.683 11 5 "[   -.*  **+   ]" 1 
        80 1 11 GLU H    1 13 SER H    4.490 . 4.490 4.921 4.745 5.081 0.591 11 4 "[  - .**  1+   ]" 1 
        81 1 11 GLU HA   1 11 GLU QB   2.545 . 2.545 2.457 2.093 2.587 0.042  4 0 "[    .    1    ]" 1 
        82 1 11 GLU HA   1 11 GLU HG2  3.359 . 3.359 2.724 2.226 3.938 0.579 14 2 "[    .    1 - +]" 1 
        83 1 11 GLU HA   1 12 HIS H    3.306 . 3.306 3.446 3.271 3.594 0.288  6 0 "[    .    1    ]" 1 
        84 1 11 GLU QB   1 12 HIS H    3.177 . 3.177 2.748 2.374 3.165     .  0 0 "[    .    1    ]" 1 
        85 1 11 GLU QB   1 12 HIS HE1  3.985 . 3.985 3.287 2.563 3.994 0.009 12 0 "[    .    1    ]" 1 
        86 1 12 HIS H    1 12 HIS HA   2.919 . 2.919 3.011 2.963 3.099 0.180 14 0 "[    .    1    ]" 1 
        87 1 12 HIS H    1 12 HIS QB       . . 2.807 2.784 2.163 3.201 0.394  8 0 "[    .    1    ]" 1 
        88 1 12 HIS H    1 13 SER H    2.923 . 2.923 2.678 2.292 2.943 0.020 14 0 "[    .    1    ]" 1 
        89 1 12 HIS H    1 13 SER HA   3.752 . 3.752 3.928 3.829 4.012 0.260  6 0 "[    .    1    ]" 1 
        90 1 12 HIS HA   1 12 HIS QB   2.470 . 2.470 2.321 2.010 2.490 0.020 12 0 "[    .    1    ]" 1 
        91 1 12 HIS HA   1 12 HIS HD2  3.273 . 3.273 2.976 2.635 3.715 0.442 11 0 "[    .    1    ]" 1 
        92 1 12 HIS HA   1 13 SER H    2.665 . 2.665 2.586 2.337 2.925 0.260 12 0 "[    .    1    ]" 1 
        93 1 12 HIS QB   1 15 LEU H    3.570 . 3.570 3.309 2.466 3.601 0.031  8 0 "[    .    1    ]" 1 
        94 1 12 HIS QB   1 15 LEU QB       . . 3.581 2.201 1.999 2.394     .  0 0 "[    .    1    ]" 1 
        95 1 12 HIS QB   1 15 LEU QD       . . 4.421 2.168 2.031 2.496     .  0 0 "[    .    1    ]" 1 
        96 1 13 SER H    1 13 SER HA   2.392 . 2.392 2.560 2.200 2.621 0.229 10 0 "[    .    1    ]" 1 
        97 1 13 SER H    1 14 ASN H    3.005 . 3.005 3.002 2.881 3.198 0.193 12 0 "[    .    1    ]" 1 
        98 1 13 SER H    1 15 LEU H    3.811 . 3.811 4.083 4.033 4.177 0.366  6 0 "[    .    1    ]" 1 
        99 1 13 SER HA   1 14 ASN H    2.895 . 2.895 3.151 2.985 3.199 0.304 14 0 "[    .    1    ]" 1 
       100 1 13 SER HA   1 15 LEU H    3.635 . 3.635 3.563 2.957 3.732 0.097 14 0 "[    .    1    ]" 1 
       101 1 13 SER HA   1 16 CYS H    3.421 . 3.421 3.037 2.716 3.365     .  0 0 "[    .    1    ]" 1 
       102 1 13 SER HA   1 16 CYS HB2  3.157 . 3.157 3.314 2.091 4.049 0.892  7 4 "[*   .*+  1  - ]" 1 
       103 1 14 ASN H    1 14 ASN HA   3.016 . 3.016 3.010 2.964 3.035 0.019  7 0 "[    .    1    ]" 1 
       104 1 14 ASN H    1 14 ASN QB       . . 3.577 2.559 2.220 2.769     .  0 0 "[    .    1    ]" 1 
       105 1 14 ASN H    1 15 LEU H    2.824 . 2.824 2.659 2.485 2.837 0.013  6 0 "[    .    1    ]" 1 
       106 1 14 ASN H    1 16 CYS H    4.619 . 4.619 4.109 3.941 4.331     .  0 0 "[    .    1    ]" 1 
       107 1 14 ASN HA   1 15 LEU H    3.421 . 3.421 3.534 3.461 3.644 0.223  6 0 "[    .    1    ]" 1 
       108 1 14 ASN QB   1 15 LEU H        . . 3.684 3.102 2.738 3.550     .  0 0 "[    .    1    ]" 1 
       109 1 14 ASN HD21 1 15 LEU QD       . . 4.145 3.062 1.777 4.167 0.022 12 0 "[    .    1    ]" 1 
       110 1 15 LEU H    1 15 LEU HA   2.910 . 2.910 3.005 2.888 3.050 0.140  5 0 "[    .    1    ]" 1 
       111 1 15 LEU H    1 15 LEU QB       . . 3.440 2.474 1.714 2.712     .  0 0 "[    .    1    ]" 1 
       112 1 15 LEU H    1 15 LEU QD       . . 4.688 2.777 1.971 3.532     .  0 0 "[    .    1    ]" 1 
       113 1 15 LEU H    1 15 LEU HG   2.952 . 2.952 3.101 2.789 3.641 0.689  6 2 "[    .+   1 -  ]" 1 
       114 1 15 LEU H    1 16 CYS H    2.347 . 2.347 2.436 2.367 2.497 0.150  3 0 "[    .    1    ]" 1 
       115 1 15 LEU HA   1 16 CYS H    3.409 . 3.409 3.394 3.247 3.453 0.044 12 0 "[    .    1    ]" 1 
       116 1 15 LEU QB   1 16 CYS H        . . 3.786 3.213 2.852 3.379     .  0 0 "[    .    1    ]" 1 
       117 1 16 CYS H    1 16 CYS HA   3.088 . 3.088 3.058 2.862 3.096 0.008  3 0 "[    .    1    ]" 1 
       118 1 16 CYS H    1 16 CYS HB2  2.604 . 2.604 2.666 1.824 3.256 0.652  7 1 "[    . +  1    ]" 1 
       119 1 16 CYS H    1 16 CYS HB3  3.625 . 3.625 3.331 2.632 3.778 0.153  8 0 "[    .    1    ]" 1 
       120 1 16 CYS HA   1 16 CYS HB3  2.585 . 2.585 2.731 2.507 3.073 0.488  7 0 "[    .    1    ]" 1 
    stop_

save_



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