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
469051 1ad7 cing 4-filtered-FRED Wattos check violation distance


data_1ad7


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              189
    _Distance_constraint_stats_list.Viol_count                    61
    _Distance_constraint_stats_list.Viol_total                    39.696
    _Distance_constraint_stats_list.Viol_max                      6.302
    _Distance_constraint_stats_list.Viol_rms                      0.6756
    _Distance_constraint_stats_list.Viol_average_all_restraints   0.2100
    _Distance_constraint_stats_list.Viol_average_violations_only  0.6508
    _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 GLU  0.005 0.005 1 0 "[ ]" 
       1  3 CGU  0.503 0.232 1 0 "[ ]" 
       1  4 CGU 17.015 6.302 1 1  [+]  
       1  5 LEU  3.158 0.878 1 1  [+]  
       1  6 GLN  0.956 0.371 1 0 "[ ]" 
       1  7 CGU 12.672 6.302 1 1  [+]  
       1  8 ASN  7.894 4.444 1 1  [+]  
       1  9 GLN  1.224 0.422 1 0 "[ ]" 
       1 10 CGU  5.697 1.812 1 1  [+]  
       1 11 LEU  1.036 0.485 1 0 "[ ]" 
       1 12 ILE  1.964 0.623 1 1  [+]  
       1 13 ARG  6.784 3.273 1 1  [+]  
       1 14 CGU  3.296 1.352 1 1  [+]  
       1 15 LYS  2.643 1.352 1 1  [+]  
       1 16 SER  4.128 3.273 1 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 GLU H   1  2 GLU HA   2.700 2.200 3.200  2.993  2.993  2.993     . 0 0 "[ ]" 1 
         2 1  2 GLU H   1  2 GLU HB2  2.800 2.200 3.900  3.905  3.905  3.905 0.005 1 0 "[ ]" 1 
         3 1  2 GLU H   1  2 GLU HB3  2.900 2.300 4.000  3.840  3.840  3.840     . 0 0 "[ ]" 1 
         4 1  2 GLU HA  1  2 GLU HB2  2.600 2.100 3.600  2.707  2.707  2.707     . 0 0 "[ ]" 1 
         5 1  2 GLU HA  1  2 GLU HB3  2.600 2.100 3.600  2.317  2.317  2.317     . 0 0 "[ ]" 1 
         6 1  2 GLU HA  1  3 CGU H    3.100 2.500 3.700  2.994  2.994  2.994     . 0 0 "[ ]" 1 
         7 1  3 CGU H   1  3 CGU HA   2.800 2.200 3.400  3.055  3.055  3.055     . 0 0 "[ ]" 1 
         8 1  3 CGU H   1  3 CGU HB2  2.600 2.100 3.600  3.820  3.820  3.820 0.220 1 0 "[ ]" 1 
         9 1  3 CGU H   1  3 CGU HB3  2.700 2.200 3.700  2.695  2.695  2.695     . 0 0 "[ ]" 1 
        10 1  3 CGU H   1  3 CGU HG   3.100 2.500 3.700  2.914  2.914  2.914     . 0 0 "[ ]" 1 
        11 1  3 CGU H   1  4 CGU H    2.500     . 3.000  2.892  2.892  2.892     . 0 0 "[ ]" 1 
        12 1  3 CGU HA  1  3 CGU HB2  2.400     . 3.400  2.509  2.509  2.509     . 0 0 "[ ]" 1 
        13 1  3 CGU HA  1  3 CGU HB3  2.300     . 3.300  3.097  3.097  3.097     . 0 0 "[ ]" 1 
        14 1  3 CGU HA  1  3 CGU HG   2.600 2.100 3.100  2.837  2.837  2.837     . 0 0 "[ ]" 1 
        15 1  3 CGU HB2 1  3 CGU HB3  2.300     . 3.800  1.750  1.750  1.750 0.050 1 0 "[ ]" 1 
        16 1  3 CGU HB2 1  3 CGU HG   2.500     . 3.500  3.006  3.006  3.006     . 0 0 "[ ]" 1 
        17 1  3 CGU HB3 1  3 CGU HG   2.400     . 3.400  2.860  2.860  2.860     . 0 0 "[ ]" 1 
        18 1  3 CGU HB3 1  4 CGU H    2.900 2.300 4.000  4.232  4.232  4.232 0.232 1 0 "[ ]" 1 
        19 1  4 CGU H   1  4 CGU HA   2.500     . 3.000  3.040  3.040  3.040 0.040 1 0 "[ ]" 1 
        20 1  4 CGU H   1  4 CGU HB2  2.400     . 3.400  3.955  3.955  3.955 0.555 1 1  [+]  1 
        21 1  4 CGU H   1  4 CGU HB3  2.400     . 3.400  3.522  3.522  3.522 0.122 1 0 "[ ]" 1 
        22 1  4 CGU H   1  4 CGU HG   2.800 2.200 3.400  2.440  2.440  2.440     . 0 0 "[ ]" 1 
        23 1  4 CGU H   1  5 LEU H    2.900 2.300 4.000  2.213  2.213  2.213 0.087 1 0 "[ ]" 1 
        24 1  4 CGU HA  1  4 CGU HB2  3.000 2.400 4.100  2.577  2.577  2.577     . 0 0 "[ ]" 1 
        25 1  4 CGU HA  1  4 CGU HB3  2.800 2.200 3.900  2.430  2.430  2.430     . 0 0 "[ ]" 1 
        26 1  4 CGU HA  1  4 CGU HG   2.400     . 2.900  3.760  3.760  3.760 0.860 1 1  [+]  1 
        27 1  4 CGU HA  1  5 LEU H    2.900 2.300 3.500  2.959  2.959  2.959     . 0 0 "[ ]" 1 
        28 1  4 CGU HA  1  7 CGU H    2.900 2.300 4.000  6.593  6.593  6.593 2.593 1 1  [+]  1 
        29 1  4 CGU HB2 1  4 CGU HB3  2.500     . 4.000  1.749  1.749  1.749 0.251 1 0 "[ ]" 1 
        30 1  4 CGU HB2 1  4 CGU HG   2.500     . 3.500  2.838  2.838  2.838     . 0 0 "[ ]" 1 
        31 1  4 CGU HB2 1  5 LEU H    2.600 2.100 3.600  4.476  4.476  4.476 0.876 1 1  [+]  1 
        32 1  4 CGU HB3 1  4 CGU HG   2.500     . 3.500  3.022  3.022  3.022     . 0 0 "[ ]" 1 
        33 1  4 CGU HB3 1  5 LEU H    2.900 2.300 4.000  4.652  4.652  4.652 0.652 1 1  [+]  1 
        34 1  4 CGU HG  1  7 CGU HG   3.100 2.500 3.700 10.002 10.002 10.002 6.302 1 1  [+]  1 
        35 1  4 CGU HG  1  8 ASN H    4.000 3.200 5.200  9.644  9.644  9.644 4.444 1 1  [+]  1 
        36 1  5 LEU CD1 1  5 LEU HA   2.500     . 5.000  4.642  4.642  4.642     . 0 0 "[ ]" 1 
        37 1  5 LEU CD2 1  5 LEU QB   2.800 2.200 5.400  2.763  2.763  2.763     . 0 0 "[ ]" 1 
        38 1  5 LEU H   1  5 LEU HA   2.800 2.200 3.400  2.984  2.984  2.984     . 0 0 "[ ]" 1 
        39 1  5 LEU H   1  5 LEU QB   2.800 2.200 3.700  3.470  3.470  3.470     . 0 0 "[ ]" 1 
        40 1  5 LEU H   1  6 GLN H    2.400     . 2.900  3.234  3.234  3.234 0.334 1 0 "[ ]" 1 
        41 1  5 LEU HA  1  5 LEU QB   2.500 2.100 3.500  2.189  2.189  2.189     . 0 0 "[ ]" 1 
        42 1  5 LEU HA  1  5 LEU HG   2.600 2.100 3.100  3.978  3.978  3.978 0.878 1 1  [+]  1 
        43 1  5 LEU HA  1  6 GLN H    2.800 2.200 3.400  2.267  2.267  2.267     . 0 0 "[ ]" 1 
        44 1  5 LEU QB  1  6 GLN H    3.100 2.500 4.000  3.859  3.859  3.859     . 0 0 "[ ]" 1 
        45 1  5 LEU QB  1  8 ASN H    3.100 2.500 4.100  4.430  4.430  4.430 0.330 1 0 "[ ]" 1 
        46 1  6 GLN H   1  6 GLN HA   2.500     . 3.000  3.017  3.017  3.017 0.017 1 0 "[ ]" 1 
        47 1  6 GLN H   1  6 GLN HB2  2.500     . 3.500  2.476  2.476  2.476     . 0 0 "[ ]" 1 
        48 1  6 GLN H   1  6 GLN HB3  2.500     . 3.500  3.696  3.696  3.696 0.196 1 0 "[ ]" 1 
        49 1  6 GLN H   1  6 GLN HG2  3.100 2.500 4.200  3.117  3.117  3.117     . 0 0 "[ ]" 1 
        50 1  6 GLN H   1  6 GLN HG3  3.400 2.700 4.600  3.101  3.101  3.101     . 0 0 "[ ]" 1 
        51 1  6 GLN H   1  7 CGU H    2.500     . 3.000  2.308  2.308  2.308     . 0 0 "[ ]" 1 
        52 1  6 GLN HA  1  6 GLN HB2  3.100 2.500 4.200  3.091  3.091  3.091     . 0 0 "[ ]" 1 
        53 1  6 GLN HA  1  6 GLN HB3  2.800 2.200 3.900  2.561  2.561  2.561     . 0 0 "[ ]" 1 
        54 1  6 GLN HA  1  6 GLN HG2  3.200 2.600 4.300  2.562  2.562  2.562 0.038 1 0 "[ ]" 1 
        55 1  6 GLN HA  1  6 GLN HG3  3.600 2.900 4.800  3.728  3.728  3.728     . 0 0 "[ ]" 1 
        56 1  6 GLN HA  1  7 CGU H    3.200 2.600 3.800  3.416  3.416  3.416     . 0 0 "[ ]" 1 
        57 1  6 GLN HB2 1  6 GLN HG2  2.800 2.200 4.400  2.970  2.970  2.970     . 0 0 "[ ]" 1 
        58 1  6 GLN HB2 1  7 CGU H    2.700 2.200 3.700  3.209  3.209  3.209     . 0 0 "[ ]" 1 
        59 1  6 GLN HB3 1  6 GLN HG2  2.700 2.200 4.200  2.924  2.924  2.924     . 0 0 "[ ]" 1 
        60 1  6 GLN HB3 1  7 CGU H    2.700 2.200 3.700  4.071  4.071  4.071 0.371 1 0 "[ ]" 1 
        61 1  6 GLN HG2 1  6 GLN NE2  3.200 2.600 4.100  3.263  3.263  3.263     . 0 0 "[ ]" 1 
        62 1  6 GLN HG3 1  6 GLN NE2  2.800 2.200 3.900  3.010  3.010  3.010     . 0 0 "[ ]" 1 
        63 1  7 CGU H   1  7 CGU HA   3.100 2.500 3.700  3.012  3.012  3.012     . 0 0 "[ ]" 1 
        64 1  7 CGU H   1  7 CGU HB2  2.500     . 3.500  2.619  2.619  2.619     . 0 0 "[ ]" 1 
        65 1  7 CGU H   1  7 CGU HB3  2.500     . 3.500  3.741  3.741  3.741 0.241 1 0 "[ ]" 1 
        66 1  7 CGU H   1  7 CGU HG   2.500     . 3.000  3.235  3.235  3.235 0.235 1 0 "[ ]" 1 
        67 1  7 CGU H   1  8 ASN H    3.300 2.600 4.000  2.986  2.986  2.986     . 0 0 "[ ]" 1 
        68 1  7 CGU HA  1  7 CGU HB2  2.500     . 3.500  2.617  2.617  2.617     . 0 0 "[ ]" 1 
        69 1  7 CGU HA  1  7 CGU HB3  2.500     . 3.500  2.399  2.399  2.399     . 0 0 "[ ]" 1 
        70 1  7 CGU HA  1  7 CGU HG   2.700 2.200 3.200  3.714  3.714  3.714 0.514 1 1  [+]  1 
        71 1  7 CGU HA  1  8 ASN H    3.300 2.600 4.000  3.029  3.029  3.029     . 0 0 "[ ]" 1 
        72 1  7 CGU HB2 1  7 CGU HB3  3.000 2.400 4.600  1.757  1.757  1.757 0.643 1 1  [+]  1 
        73 1  7 CGU HB2 1  7 CGU HG   2.600 2.100 3.600  3.060  3.060  3.060     . 0 0 "[ ]" 1 
        74 1  7 CGU HB2 1  8 ASN H    2.700 2.200 3.700  4.579  4.579  4.579 0.879 1 1  [+]  1 
        75 1  7 CGU HB3 1  7 CGU HG   2.600 2.100 3.600  2.761  2.761  2.761     . 0 0 "[ ]" 1 
        76 1  7 CGU HB3 1  8 ASN H    2.700 2.200 3.700  4.594  4.594  4.594 0.894 1 1  [+]  1 
        77 1  8 ASN H   1  8 ASN HB2  2.500     . 3.500  2.787  2.787  2.787     . 0 0 "[ ]" 1 
        78 1  8 ASN H   1  8 ASN HB3  2.500     . 3.500  3.784  3.784  3.784 0.284 1 0 "[ ]" 1 
        79 1  8 ASN HA  1  8 ASN HB2  3.200 2.600 4.400  3.098  3.098  3.098     . 0 0 "[ ]" 1 
        80 1  8 ASN HA  1  8 ASN HB3  3.200 2.600 4.400  2.436  2.436  2.436 0.164 1 0 "[ ]" 1 
        81 1  8 ASN HB2 1  8 ASN HD21 4.000 3.200 6.200  3.551  3.551  3.551     . 0 0 "[ ]" 1 
        82 1  8 ASN HB2 1  9 GLN H    3.100 2.500 4.200  4.458  4.458  4.458 0.258 1 0 "[ ]" 1 
        83 1  8 ASN HB3 1  8 ASN HD21 3.300 2.600 5.000  2.380  2.380  2.380 0.220 1 0 "[ ]" 1 
        84 1  8 ASN HB3 1  8 ASN HD22 4.200 3.300 6.500  3.589  3.589  3.589     . 0 0 "[ ]" 1 
        85 1  8 ASN HB3 1  9 GLN H    2.800 2.200 3.900  4.322  4.322  4.322 0.422 1 0 "[ ]" 1 
        86 1  9 GLN H   1  9 GLN HA   2.500     . 3.000  3.037  3.037  3.037 0.037 1 0 "[ ]" 1 
        87 1  9 GLN H   1  9 GLN HB2  2.700 2.200 3.700  2.417  2.417  2.417     . 0 0 "[ ]" 1 
        88 1  9 GLN H   1  9 GLN HB3  3.000 2.400 4.100  3.688  3.688  3.688     . 0 0 "[ ]" 1 
        89 1  9 GLN H   1  9 GLN HG2  3.100 2.500 4.200  3.039  3.039  3.039     . 0 0 "[ ]" 1 
        90 1  9 GLN H   1  9 GLN HG3  3.100 2.500 4.200  4.009  4.009  4.009     . 0 0 "[ ]" 1 
        91 1  9 GLN HA  1  9 GLN HB2  3.100 2.500 4.200  3.083  3.083  3.083     . 0 0 "[ ]" 1 
        92 1  9 GLN HA  1  9 GLN HB3  2.900 2.300 4.000  2.619  2.619  2.619     . 0 0 "[ ]" 1 
        93 1  9 GLN HA  1  9 GLN HG2  3.000 2.400 4.100  2.964  2.964  2.964     . 0 0 "[ ]" 1 
        94 1  9 GLN HA  1  9 GLN HG3  3.000 2.400 4.100  3.862  3.862  3.862     . 0 0 "[ ]" 1 
        95 1  9 GLN HA  1 10 CGU H    3.200 2.600 3.800  3.071  3.071  3.071     . 0 0 "[ ]" 1 
        96 1  9 GLN HA  1 12 ILE CD1  2.800 2.200 5.400  5.104  5.104  5.104     . 0 0 "[ ]" 1 
        97 1  9 GLN HA  1 12 ILE HB   2.400     . 2.900  3.136  3.136  3.136 0.236 1 0 "[ ]" 1 
        98 1  9 GLN HA  1 12 ILE QG   2.900 2.300 4.000  4.271  4.271  4.271 0.271 1 0 "[ ]" 1 
        99 1  9 GLN HB2 1  9 GLN HG3  2.700 2.200 4.200  2.411  2.411  2.411     . 0 0 "[ ]" 1 
       100 1  9 GLN HB3 1  9 GLN HG3  2.800 2.200 4.400  2.620  2.620  2.620     . 0 0 "[ ]" 1 
       101 1 10 CGU H   1 10 CGU HA   4.800 3.800 6.200  3.026  3.026  3.026 0.774 1 1  [+]  1 
       102 1 10 CGU H   1 10 CGU HB2  2.600 2.100 3.600  3.739  3.739  3.739 0.139 1 0 "[ ]" 1 
       103 1 10 CGU H   1 10 CGU HB3  2.600 2.100 3.600  3.239  3.239  3.239     . 0 0 "[ ]" 1 
       104 1 10 CGU H   1 10 CGU HG   4.100 3.300 5.300  2.093  2.093  2.093 1.207 1 1  [+]  1 
       105 1 10 CGU H   1 11 LEU H    2.500     . 3.000  2.287  2.287  2.287     . 0 0 "[ ]" 1 
       106 1 10 CGU HA  1 10 CGU HB2  2.400     . 3.400  2.626  2.626  2.626     . 0 0 "[ ]" 1 
       107 1 10 CGU HA  1 10 CGU HB3  2.400     . 3.400  2.394  2.394  2.394     . 0 0 "[ ]" 1 
       108 1 10 CGU HA  1 10 CGU HG   2.700 2.200 3.200  3.850  3.850  3.850 0.650 1 1  [+]  1 
       109 1 10 CGU HA  1 13 ARG QB   2.500     . 3.500  5.312  5.312  5.312 1.812 1 1  [+]  1 
       110 1 10 CGU HA  1 13 ARG QD   3.500 2.800 4.700  2.074  2.074  2.074 0.726 1 1  [+]  1 
       111 1 10 CGU HA  1 13 ARG HG2  4.000 3.200 5.700  4.395  4.395  4.395     . 0 0 "[ ]" 1 
       112 1 10 CGU HB2 1 10 CGU HG   2.500     . 3.500  3.102  3.102  3.102     . 0 0 "[ ]" 1 
       113 1 10 CGU HB2 1 11 LEU H    2.900 2.300 4.000  3.914  3.914  3.914     . 0 0 "[ ]" 1 
       114 1 10 CGU HB3 1 10 CGU HG   2.500     . 3.500  2.591  2.591  2.591     . 0 0 "[ ]" 1 
       115 1 10 CGU HB3 1 11 LEU H    2.900 2.300 4.000  4.388  4.388  4.388 0.388 1 0 "[ ]" 1 
       116 1 11 LEU CD1 1 11 LEU H    3.300 2.600 6.000  4.761  4.761  4.761     . 0 0 "[ ]" 1 
       117 1 11 LEU CD1 1 11 LEU HA   2.400     . 3.400  2.800  2.800  2.800     . 0 0 "[ ]" 1 
       118 1 11 LEU CD1 1 11 LEU HB2  2.700 2.200 5.200  2.750  2.750  2.750     . 0 0 "[ ]" 1 
       119 1 11 LEU CD1 1 11 LEU HB3  3.100 2.500 6.200  3.479  3.479  3.479     . 0 0 "[ ]" 1 
       120 1 11 LEU CD2 1 11 LEU HA   3.000 2.400 5.600  4.248  4.248  4.248     . 0 0 "[ ]" 1 
       121 1 11 LEU CD2 1 11 LEU HB2  2.900 2.300 5.500  2.848  2.848  2.848     . 0 0 "[ ]" 1 
       122 1 11 LEU CD2 1 11 LEU HB3  3.100 2.500 6.200  2.722  2.722  2.722     . 0 0 "[ ]" 1 
       123 1 11 LEU H   1 11 LEU HA   2.600 2.100 3.100  3.045  3.045  3.045     . 0 0 "[ ]" 1 
       124 1 11 LEU H   1 11 LEU HB2  2.500     . 3.500  2.530  2.530  2.530     . 0 0 "[ ]" 1 
       125 1 11 LEU H   1 11 LEU HB3  2.600 2.100 3.600  2.949  2.949  2.949     . 0 0 "[ ]" 1 
       126 1 11 LEU H   1 12 ILE H    2.800 2.200 3.400  2.038  2.038  2.038 0.162 1 0 "[ ]" 1 
       127 1 11 LEU HA  1 11 LEU HB2  2.400     . 3.400  2.786  2.786  2.786     . 0 0 "[ ]" 1 
       128 1 11 LEU HA  1 11 LEU HB3  2.400     . 3.400  3.042  3.042  3.042     . 0 0 "[ ]" 1 
       129 1 11 LEU HA  1 12 ILE H    2.500     . 3.000  3.485  3.485  3.485 0.485 1 0 "[ ]" 1 
       130 1 11 LEU HB2 1 12 ILE H    3.500 2.800 4.700  3.614  3.614  3.614     . 0 0 "[ ]" 1 
       131 1 12 ILE CD1 1 12 ILE CG2  2.900 2.300 5.500  3.108  3.108  3.108     . 0 0 "[ ]" 1 
       132 1 12 ILE CD1 1 12 ILE H    3.200 2.600 5.800  4.286  4.286  4.286     . 0 0 "[ ]" 1 
       133 1 12 ILE CD1 1 12 ILE HB   2.700 2.200 5.200  2.791  2.791  2.791     . 0 0 "[ ]" 1 
       134 1 12 ILE CG2 1 12 ILE H    2.900 2.300 5.500  4.278  4.278  4.278     . 0 0 "[ ]" 1 
       135 1 12 ILE CG2 1 12 ILE HA   2.400     . 4.900  2.836  2.836  2.836     . 0 0 "[ ]" 1 
       136 1 12 ILE CG2 1 13 ARG H    2.700 2.200 5.200  4.880  4.880  4.880     . 0 0 "[ ]" 1 
       137 1 12 ILE H   1 12 ILE HA   2.800 2.200 3.400  3.027  3.027  3.027     . 0 0 "[ ]" 1 
       138 1 12 ILE H   1 12 ILE HB   2.300     . 2.800  2.638  2.638  2.638     . 0 0 "[ ]" 1 
       139 1 12 ILE H   1 12 ILE QG   2.500     . 3.300  2.492  2.492  2.492     . 0 0 "[ ]" 1 
       140 1 12 ILE H   1 13 ARG H    2.600 2.100 3.100  3.077  3.077  3.077     . 0 0 "[ ]" 1 
       141 1 12 ILE HA  1 12 ILE HB   2.400     . 2.900  3.087  3.087  3.087 0.187 1 0 "[ ]" 1 
       142 1 12 ILE HA  1 12 ILE QG   2.400     . 3.400  2.611  2.611  2.611     . 0 0 "[ ]" 1 
       143 1 12 ILE HA  1 13 ARG H    3.200 2.600 3.800  2.745  2.745  2.745     . 0 0 "[ ]" 1 
       144 1 12 ILE HB  1 12 ILE QG   2.600 2.100 3.600  2.426  2.426  2.426     . 0 0 "[ ]" 1 
       145 1 12 ILE QG  1 13 ARG H    2.800 2.200 3.900  4.523  4.523  4.523 0.623 1 1  [+]  1 
       146 1 13 ARG H   1 13 ARG HA   2.900 2.300 3.500  2.971  2.971  2.971     . 0 0 "[ ]" 1 
       147 1 13 ARG H   1 13 ARG QB   2.600 2.100 3.600  2.455  2.455  2.455     . 0 0 "[ ]" 1 
       148 1 13 ARG H   1 13 ARG HG2  4.800 3.800 6.700  4.077  4.077  4.077     . 0 0 "[ ]" 1 
       149 1 13 ARG H   1 13 ARG HG3  2.900 2.300 4.000  3.304  3.304  3.304     . 0 0 "[ ]" 1 
       150 1 13 ARG H   1 14 CGU H    2.600 2.100 3.100  2.536  2.536  2.536     . 0 0 "[ ]" 1 
       151 1 13 ARG HA  1 13 ARG QB   2.400     . 3.400  2.460  2.460  2.460     . 0 0 "[ ]" 1 
       152 1 13 ARG HA  1 13 ARG HG2  2.600 2.100 3.600  3.632  3.632  3.632 0.032 1 0 "[ ]" 1 
       153 1 13 ARG HA  1 13 ARG HG3  2.600 2.100 3.600  2.496  2.496  2.496     . 0 0 "[ ]" 1 
       154 1 13 ARG HA  1 14 CGU H    3.400 2.700 4.100  3.571  3.571  3.571     . 0 0 "[ ]" 1 
       155 1 13 ARG QB  1 13 ARG QD   2.600 2.400 4.100  2.386  2.386  2.386 0.014 1 0 "[ ]" 1 
       156 1 13 ARG QB  1 13 ARG HG2  2.800 2.400 4.400  2.218  2.218  2.218 0.182 1 0 "[ ]" 1 
       157 1 13 ARG QB  1 13 ARG HG3  3.300 2.600 4.400  2.571  2.571  2.571 0.029 1 0 "[ ]" 1 
       158 1 13 ARG QB  1 14 CGU H    2.700 2.200 3.700  2.631  2.631  2.631     . 0 0 "[ ]" 1 
       159 1 13 ARG QD  1 13 ARG HG2  2.600 2.400 4.000  2.538  2.538  2.538     . 0 0 "[ ]" 1 
       160 1 13 ARG QD  1 13 ARG HG3  2.500 2.300 4.000  2.207  2.207  2.207 0.093 1 0 "[ ]" 1 
       161 1 13 ARG QD  1 16 SER H    4.300 3.400 4.900  8.173  8.173  8.173 3.273 1 1  [+]  1 
       162 1 14 CGU H   1 14 CGU HA   2.600 2.100 3.100  3.044  3.044  3.044     . 0 0 "[ ]" 1 
       163 1 14 CGU H   1 14 CGU HB2  2.700 2.200 3.700  3.509  3.509  3.509     . 0 0 "[ ]" 1 
       164 1 14 CGU H   1 14 CGU HB3  2.600 2.100 3.600  3.852  3.852  3.852 0.252 1 0 "[ ]" 1 
       165 1 14 CGU H   1 14 CGU HG   2.600 2.100 3.100  2.416  2.416  2.416     . 0 0 "[ ]" 1 
       166 1 14 CGU H   1 15 LYS H    2.700 2.200 3.200  4.552  4.552  4.552 1.352 1 1  [+]  1 
       167 1 14 CGU HA  1 14 CGU HB2  2.700 2.200 3.700  2.379  2.379  2.379     . 0 0 "[ ]" 1 
       168 1 14 CGU HA  1 14 CGU HB3  2.700 2.200 3.700  2.665  2.665  2.665     . 0 0 "[ ]" 1 
       169 1 14 CGU HA  1 14 CGU HG   2.800 2.200 3.400  3.820  3.820  3.820 0.420 1 0 "[ ]" 1 
       170 1 14 CGU HA  1 15 LYS H    3.500 2.800 4.200  2.379  2.379  2.379 0.421 1 0 "[ ]" 1 
       171 1 14 CGU HB2 1 14 CGU HB3  3.200 2.600 4.800  1.749  1.749  1.749 0.851 1 1  [+]  1 
       172 1 14 CGU HB2 1 14 CGU HG   2.800 2.200 3.900  3.072  3.072  3.072     . 0 0 "[ ]" 1 
       173 1 14 CGU HB3 1 14 CGU HG   2.800 2.200 3.900  2.723  2.723  2.723     . 0 0 "[ ]" 1 
       174 1 15 LYS H   1 15 LYS HA   2.700 2.200 3.200  3.057  3.057  3.057     . 0 0 "[ ]" 1 
       175 1 15 LYS H   1 15 LYS QB   2.700 2.200 3.700  2.467  2.467  2.467     . 0 0 "[ ]" 1 
       176 1 15 LYS H   1 15 LYS QD   3.500 2.800 4.700  4.716  4.716  4.716 0.016 1 0 "[ ]" 1 
       177 1 15 LYS H   1 16 SER H    4.400 3.500 5.700  3.118  3.118  3.118 0.382 1 0 "[ ]" 1 
       178 1 15 LYS HA  1 15 LYS QB   2.800 2.200 3.900  2.593  2.593  2.593     . 0 0 "[ ]" 1 
       179 1 15 LYS HA  1 15 LYS QD   4.000 3.200 5.100  3.723  3.723  3.723     . 0 0 "[ ]" 1 
       180 1 15 LYS HA  1 15 LYS HG2  2.900 2.300 4.500  3.120  3.120  3.120     . 0 0 "[ ]" 1 
       181 1 15 LYS HA  1 16 SER H    2.900 2.300 3.500  2.607  2.607  2.607     . 0 0 "[ ]" 1 
       182 1 15 LYS QB  1 15 LYS QD   2.900 2.300 4.500  2.361  2.361  2.361     . 0 0 "[ ]" 1 
       183 1 15 LYS QB  1 16 SER H    2.900 2.300 3.500  3.973  3.973  3.973 0.473 1 0 "[ ]" 1 
       184 1 15 LYS QD  1 15 LYS HG2  2.800 2.200 4.400  2.434  2.434  2.434     . 0 0 "[ ]" 1 
       185 1 16 SER H   1 16 SER HA   2.700 2.200 3.200  3.040  3.040  3.040     . 0 0 "[ ]" 1 
       186 1 16 SER H   1 16 SER HB2  2.900 2.300 3.500  2.896  2.896  2.896     . 0 0 "[ ]" 1 
       187 1 16 SER H   1 16 SER HB3  2.900 2.300 3.500  3.314  3.314  3.314     . 0 0 "[ ]" 1 
       188 1 16 SER HA  1 16 SER HB2  2.900 2.300 4.000  2.839  2.839  2.839     . 0 0 "[ ]" 1 
       189 1 16 SER HA  1 16 SER HB3  2.900 2.300 4.000  2.996  2.996  2.996     . 0 0 "[ ]" 1 
    stop_

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