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
609119 5kj3 30119 cing 4-filtered-FRED Wattos check violation distance


data_5kj3


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              232
    _Distance_constraint_stats_list.Viol_count                    1139
    _Distance_constraint_stats_list.Viol_total                    4757.218
    _Distance_constraint_stats_list.Viol_max                      0.806
    _Distance_constraint_stats_list.Viol_rms                      0.1188
    _Distance_constraint_stats_list.Viol_average_all_restraints   0.0513
    _Distance_constraint_stats_list.Viol_average_violations_only  0.2088
    _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 MET 23.661 0.416 14 0 "[    .    1    .    2]" 
       1  3 ASP 33.394 0.360 14 0 "[    .    1    .    2]" 
       1  4 TRP 84.628 0.491 12 0 "[    .    1    .    2]" 
       1  5 GLY 35.882 0.465 17 0 "[    .    1    .    2]" 
       1  6 THR 26.453 0.345 19 0 "[    .    1    .    2]" 
       1  7 LEU 52.075 0.497 19 0 "[    .    1    .    2]" 
       1  8 GLN 35.503 0.473 11 0 "[    .    1    .    2]" 
       1  9 THR 21.726 0.473 11 0 "[    .    1    .    2]" 
       1 10 ILE 21.600 0.473 11 0 "[    .    1    .    2]" 
       1 11 LEU 28.445 0.436 15 0 "[    .    1    .    2]" 
       1 12 GLY  5.986 0.338 11 0 "[    .    1    .    2]" 
       1 13 GLY  1.656 0.474 11 0 "[    .    1    .    2]" 
       1 14 VAL  5.181 0.571 20 1 "[    .    1    .    +]" 
       1 15 ASN  0.909 0.189  9 0 "[    .    1    .    2]" 
       1 16 LYS  0.593 0.067 20 0 "[    .    1    .    2]" 
       1 17 HIS  1.107 0.571 20 1 "[    .    1    .    +]" 
       1 18 SER  0.000 0.000  . 0 "[    .    1    .    2]" 
       1 19 THR  0.000 0.000  . 0 "[    .    1    .    2]" 
       1 20 SER 11.147 0.757  5 8 "[*  *+  * * * *.    -]" 
       1 21 ILE 13.425 0.757  5 8 "[*  *+  * * * *.    -]" 
       1 22 GLY  1.673 0.806 12 2 "[    .    1 +  . -  2]" 
       1 23 LYS  1.391 0.806 12 2 "[    .    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  2 MET HA  1  2 MET HB3  2.400     . 3.000 3.008 3.005 3.009 0.009  8 0 "[    .    1    .    2]" 1 
         2 1  2 MET HA  1  2 MET QG   2.750     . 3.700 3.025 2.360 3.101     .  0 0 "[    .    1    .    2]" 1 
         3 1  2 MET HA  1  3 ASP HB2  3.400     . 5.000 3.752 3.749 3.755     .  0 0 "[    .    1    .    2]" 1 
         4 1  2 MET HA  1  3 ASP HB3  3.400     . 5.000 5.332 5.329 5.335 0.335 14 0 "[    .    1    .    2]" 1 
         5 1  2 MET HA  1  4 TRP HD1  3.400     . 5.500 5.793 5.781 5.809 0.309 19 0 "[    .    1    .    2]" 1 
         6 1  2 MET HA  1  4 TRP HE3  3.400     . 5.500 5.887 5.874 5.916 0.416 14 0 "[    .    1    .    2]" 1 
         7 1  2 MET HB3 1  2 MET QG   2.400     . 3.000 2.147 2.140 2.149     .  0 0 "[    .    1    .    2]" 1 
         8 1  2 MET HB3 1  3 ASP H    2.750     . 3.700 3.763 3.744 3.784 0.084 14 0 "[    .    1    .    2]" 1 
         9 1  2 MET HB3 1  4 TRP HD1  3.400     . 5.000 3.179 3.153 3.256     .  0 0 "[    .    1    .    2]" 1 
        10 1  2 MET HB3 1  7 LEU QD   2.750     . 4.200 3.786 3.779 3.791     .  0 0 "[    .    1    .    2]" 1 
        11 1  2 MET QG  1  3 ASP H    3.400     . 5.000 4.548 4.268 4.583     .  0 0 "[    .    1    .    2]" 1 
        12 1  2 MET QG  1  4 TRP HD1  3.400     . 5.000 4.686 4.635 4.877     .  0 0 "[    .    1    .    2]" 1 
        13 1  2 MET QG  1  6 THR HA   3.400     . 5.700 5.800 5.795 5.812 0.112 14 0 "[    .    1    .    2]" 1 
        14 1  2 MET QG  1  6 THR MG   3.400     . 5.000 3.363 3.312 3.377     .  0 0 "[    .    1    .    2]" 1 
        15 1  2 MET QG  1  7 LEU QD   2.750     . 4.200 3.753 3.734 3.845     .  0 0 "[    .    1    .    2]" 1 
        16 1  3 ASP H   1  3 ASP HA   2.400     . 3.000 2.304 2.303 2.304     .  0 0 "[    .    1    .    2]" 1 
        17 1  3 ASP H   1  3 ASP HB2  2.750     . 3.700 3.230 3.228 3.236     .  0 0 "[    .    1    .    2]" 1 
        18 1  3 ASP H   1  3 ASP HB3  2.750     . 3.700 4.057 4.056 4.060 0.360 14 0 "[    .    1    .    2]" 1 
        19 1  3 ASP H   1  4 TRP HD1  3.400     . 5.000 5.156 5.134 5.173 0.173 19 0 "[    .    1    .    2]" 1 
        20 1  3 ASP HA  1  3 ASP HB2  2.400     . 3.000 2.965 2.964 2.966     .  0 0 "[    .    1    .    2]" 1 
        21 1  3 ASP HA  1  3 ASP HB3  2.400     . 3.000 2.701 2.699 2.705     .  0 0 "[    .    1    .    2]" 1 
        22 1  3 ASP HA  1  4 TRP H    2.400     . 4.000 2.969 2.966 2.975     .  0 0 "[    .    1    .    2]" 1 
        23 1  3 ASP HA  1  5 GLY H    3.400     . 6.000 6.218 6.215 6.220 0.220 20 0 "[    .    1    .    2]" 1 
        24 1  3 ASP HB2 1  4 TRP H    2.750     . 3.700 3.796 3.794 3.799 0.099  3 0 "[    .    1    .    2]" 1 
        25 1  3 ASP HB2 1  6 THR HB   3.400     . 5.000 5.270 5.264 5.283 0.283 20 0 "[    .    1    .    2]" 1 
        26 1  3 ASP HB3 1  6 THR HB   3.400     . 5.000 5.178 5.173 5.184 0.184 14 0 "[    .    1    .    2]" 1 
        27 1  4 TRP H   1  4 TRP HA   2.400     . 3.000 2.500 2.497 2.502     .  0 0 "[    .    1    .    2]" 1 
        28 1  4 TRP H   1  4 TRP HB2  2.400     . 3.000 2.276 2.274 2.279     .  0 0 "[    .    1    .    2]" 1 
        29 1  4 TRP H   1  4 TRP HD1  2.750     . 3.700 3.784 3.782 3.788 0.088 20 0 "[    .    1    .    2]" 1 
        30 1  4 TRP H   1  4 TRP HE3  3.400     . 5.000 3.963 3.961 3.965     .  0 0 "[    .    1    .    2]" 1 
        31 1  4 TRP H   1  5 GLY H    2.750     . 3.700 4.163 4.160 4.165 0.465 17 0 "[    .    1    .    2]" 1 
        32 1  4 TRP H   1  5 GLY HA2  3.400     . 5.800 6.135 6.134 6.137 0.337 14 0 "[    .    1    .    2]" 1 
        33 1  4 TRP H   1  7 LEU QD   3.400     . 5.000 3.984 3.982 3.991     .  0 0 "[    .    1    .    2]" 1 
        34 1  4 TRP HA  1  4 TRP HB2  2.400     . 3.000 2.873 2.872 2.875     .  0 0 "[    .    1    .    2]" 1 
        35 1  4 TRP HA  1  4 TRP HB3  2.750     . 3.700 2.619 2.618 2.621     .  0 0 "[    .    1    .    2]" 1 
        36 1  4 TRP HA  1  4 TRP HD1  2.750     . 3.900 4.303 4.302 4.305 0.405  3 0 "[    .    1    .    2]" 1 
        37 1  4 TRP HA  1  4 TRP HE3  2.400     . 3.000 1.622 1.621 1.624 0.179 11 0 "[    .    1    .    2]" 1 
        38 1  4 TRP HA  1  5 GLY H    2.750     . 3.700 1.829 1.825 1.832     .  0 0 "[    .    1    .    2]" 1 
        39 1  4 TRP HA  1  7 LEU HB3  2.750     . 3.900 4.259 4.255 4.265 0.365 20 0 "[    .    1    .    2]" 1 
        40 1  4 TRP HA  1  7 LEU QD   3.400     . 5.000 2.344 2.341 2.353     .  0 0 "[    .    1    .    2]" 1 
        41 1  4 TRP HA  1  7 LEU HG   3.400     . 5.000 5.409 5.405 5.418 0.418 14 0 "[    .    1    .    2]" 1 
        42 1  4 TRP HB2 1  4 TRP HD1  2.400     . 3.000 2.470 2.468 2.473     .  0 0 "[    .    1    .    2]" 1 
        43 1  4 TRP HB2 1  4 TRP HE3  2.750     . 3.700 4.189 4.188 4.191 0.491 12 0 "[    .    1    .    2]" 1 
        44 1  4 TRP HB3 1  4 TRP HD1  2.750     . 3.000 3.196 3.193 3.197 0.197 14 0 "[    .    1    .    2]" 1 
        45 1  4 TRP HB3 1  4 TRP HE3  2.750     . 3.700 3.485 3.482 3.488     .  0 0 "[    .    1    .    2]" 1 
        46 1  4 TRP HB3 1  5 GLY H    3.400     . 3.700 2.630 2.622 2.637     .  0 0 "[    .    1    .    2]" 1 
        47 1  4 TRP HD1 1  5 GLY H    3.400     . 5.000 5.252 5.250 5.255 0.255  8 0 "[    .    1    .    2]" 1 
        48 1  4 TRP HD1 1  7 LEU QD   2.750     . 3.800 2.883 2.881 2.885     .  0 0 "[    .    1    .    2]" 1 
        49 1  4 TRP HE3 1  5 GLY H    3.400     . 5.000 1.833 1.820 1.843     .  0 0 "[    .    1    .    2]" 1 
        50 1  4 TRP HE3 1  5 GLY HA2  3.400     . 5.000 4.298 4.285 4.304     .  0 0 "[    .    1    .    2]" 1 
        51 1  4 TRP HE3 1  5 GLY HA3  3.400     . 5.000 4.513 4.502 4.519     .  0 0 "[    .    1    .    2]" 1 
        52 1  4 TRP HE3 1  6 THR HB   3.400     . 5.000 2.530 2.520 2.541     .  0 0 "[    .    1    .    2]" 1 
        53 1  4 TRP HE3 1  6 THR MG   3.400     . 5.000 3.353 3.348 3.357     .  0 0 "[    .    1    .    2]" 1 
        54 1  4 TRP HE3 1  7 LEU H    3.400     . 5.000 2.271 2.257 2.276     .  0 0 "[    .    1    .    2]" 1 
        55 1  4 TRP HE3 1  7 LEU HA   3.400     . 5.000 3.998 3.991 4.013     .  0 0 "[    .    1    .    2]" 1 
        56 1  4 TRP HE3 1  7 LEU HB3  3.400     . 5.000 3.140 3.135 3.145     .  0 0 "[    .    1    .    2]" 1 
        57 1  4 TRP HE3 1  7 LEU QD   2.750     . 3.700 1.997 1.995 2.001     .  0 0 "[    .    1    .    2]" 1 
        58 1  4 TRP HE3 1  7 LEU HG   3.400     . 5.000 4.692 4.687 4.698     .  0 0 "[    .    1    .    2]" 1 
        59 1  4 TRP HE3 1  9 THR MG   3.400     . 5.000 4.838 4.829 4.846     .  0 0 "[    .    1    .    2]" 1 
        60 1  4 TRP HH2 1  6 THR HB   3.400     . 5.000 5.025 5.016 5.030 0.030 19 0 "[    .    1    .    2]" 1 
        61 1  4 TRP HH2 1  6 THR MG   3.400     . 5.000 3.370 3.353 3.379     .  0 0 "[    .    1    .    2]" 1 
        62 1  4 TRP HH2 1  7 LEU HB3  3.400     . 5.000 3.185 3.179 3.189     .  0 0 "[    .    1    .    2]" 1 
        63 1  4 TRP HH2 1  7 LEU QD   3.400     . 5.000 4.168 4.164 4.171     .  0 0 "[    .    1    .    2]" 1 
        64 1  4 TRP HH2 1  9 THR MG   3.400     . 6.000 5.712 5.688 5.741     .  0 0 "[    .    1    .    2]" 1 
        65 1  4 TRP HZ2 1  6 THR MG   3.400     . 5.500 5.248 5.232 5.257     .  0 0 "[    .    1    .    2]" 1 
        66 1  4 TRP HZ2 1  7 LEU QD   3.400     . 5.000 3.768 3.763 3.773     .  0 0 "[    .    1    .    2]" 1 
        67 1  4 TRP HZ3 1  6 THR HB   3.400     . 5.000 2.742 2.733 2.749     .  0 0 "[    .    1    .    2]" 1 
        68 1  4 TRP HZ3 1  6 THR MG   3.400     . 5.000 1.694 1.687 1.698 0.113 20 0 "[    .    1    .    2]" 1 
        69 1  4 TRP HZ3 1  7 LEU HB3  3.400     . 5.000 3.081 3.075 3.086     .  0 0 "[    .    1    .    2]" 1 
        70 1  4 TRP HZ3 1  7 LEU QD   2.750     . 3.700 3.407 3.401 3.410     .  0 0 "[    .    1    .    2]" 1 
        71 1  5 GLY H   1  5 GLY HA2  2.400     . 3.000 2.545 2.542 2.547     .  0 0 "[    .    1    .    2]" 1 
        72 1  5 GLY H   1  6 THR H    2.750     . 3.700 1.461 1.455 1.464 0.345 19 0 "[    .    1    .    2]" 1 
        73 1  5 GLY H   1  6 THR HA   3.400     . 5.000 4.154 4.152 4.156     .  0 0 "[    .    1    .    2]" 1 
        74 1  5 GLY H   1  6 THR MG   3.400     . 5.000 4.468 4.461 4.472     .  0 0 "[    .    1    .    2]" 1 
        75 1  5 GLY H   1  7 LEU QD   3.400     . 5.000 1.614 1.612 1.616 0.188 10 0 "[    .    1    .    2]" 1 
        76 1  5 GLY HA2 1  6 THR H    2.750     . 3.700 3.200 3.195 3.203     .  0 0 "[    .    1    .    2]" 1 
        77 1  5 GLY HA2 1  7 LEU QD   3.400     . 5.000 2.331 2.326 2.335     .  0 0 "[    .    1    .    2]" 1 
        78 1  5 GLY HA3 1  6 THR H    2.750     . 3.700 3.121 3.118 3.126     .  0 0 "[    .    1    .    2]" 1 
        79 1  5 GLY HA3 1  6 THR MG   3.400     . 6.500 5.807 5.806 5.810     .  0 0 "[    .    1    .    2]" 1 
        80 1  5 GLY HA3 1  7 LEU QD   3.400     . 5.000 3.408 3.404 3.411     .  0 0 "[    .    1    .    2]" 1 
        81 1  6 THR H   1  6 THR HA   2.400     . 3.000 2.891 2.890 2.893     .  0 0 "[    .    1    .    2]" 1 
        82 1  6 THR H   1  6 THR MG   2.750     . 3.700 3.450 3.446 3.453     .  0 0 "[    .    1    .    2]" 1 
        83 1  6 THR H   1  7 LEU H    2.400     . 3.000 2.114 2.110 2.118     .  0 0 "[    .    1    .    2]" 1 
        84 1  6 THR H   1  7 LEU HB3  3.400     . 5.000 4.312 4.303 4.322     .  0 0 "[    .    1    .    2]" 1 
        85 1  6 THR H   1  7 LEU QD   3.400     . 5.000 2.378 2.371 2.381     .  0 0 "[    .    1    .    2]" 1 
        86 1  6 THR H   1  7 LEU HG   3.400     . 5.000 4.998 4.991 5.003 0.003  8 0 "[    .    1    .    2]" 1 
        87 1  6 THR H   1  9 THR MG   3.400     . 5.000 4.014 3.996 4.029     .  0 0 "[    .    1    .    2]" 1 
        88 1  6 THR HA  1  6 THR MG   2.400     . 3.000 2.769 2.766 2.773     .  0 0 "[    .    1    .    2]" 1 
        89 1  6 THR HA  1  7 LEU H    2.400     . 3.000 3.244 3.240 3.249 0.249  8 0 "[    .    1    .    2]" 1 
        90 1  6 THR HB  1  8 GLN QE   3.400     . 4.200 4.260 4.257 4.263 0.063 14 0 "[    .    1    .    2]" 1 
        91 1  6 THR MG  1  7 LEU H    2.750     . 3.700 3.528 3.518 3.534     .  0 0 "[    .    1    .    2]" 1 
        92 1  6 THR MG  1  8 GLN QE   3.400     . 5.000 3.807 3.789 3.819     .  0 0 "[    .    1    .    2]" 1 
        93 1  6 THR MG  1  9 THR H    3.400     . 5.000 4.636 4.606 4.670     .  0 0 "[    .    1    .    2]" 1 
        94 1  6 THR MG  1 10 ILE H    3.400     . 5.000 3.535 3.500 3.566     .  0 0 "[    .    1    .    2]" 1 
        95 1  6 THR MG  1 10 ILE HA   3.400     . 5.000 4.618 4.591 4.644     .  0 0 "[    .    1    .    2]" 1 
        96 1  7 LEU H   1  7 LEU HB3  2.400     . 3.000 2.815 2.809 2.820     .  0 0 "[    .    1    .    2]" 1 
        97 1  7 LEU H   1  7 LEU QD   2.750     . 3.700 1.306 1.303 1.308 0.497 19 0 "[    .    1    .    2]" 1 
        98 1  7 LEU H   1  7 LEU HG   2.400     . 3.000 3.204 3.201 3.209 0.209 14 0 "[    .    1    .    2]" 1 
        99 1  7 LEU H   1  8 GLN H    2.400     . 3.000 3.036 2.999 3.093 0.093  8 0 "[    .    1    .    2]" 1 
       100 1  7 LEU H   1  8 GLN QE   3.400     . 5.000 1.849 1.840 1.864     .  0 0 "[    .    1    .    2]" 1 
       101 1  7 LEU H   1  8 GLN HG3  3.400     . 5.000 3.472 3.426 3.505     .  0 0 "[    .    1    .    2]" 1 
       102 1  7 LEU H   1 11 LEU HA   3.400     . 5.000 4.687 4.595 4.858     .  0 0 "[    .    1    .    2]" 1 
       103 1  7 LEU HA  1  7 LEU HB3  2.400     . 3.000 2.347 2.345 2.350     .  0 0 "[    .    1    .    2]" 1 
       104 1  7 LEU HA  1  7 LEU QD   2.400     . 4.000 3.254 3.252 3.257     .  0 0 "[    .    1    .    2]" 1 
       105 1  7 LEU HA  1  8 GLN H    2.400     . 3.000 3.470 3.467 3.473 0.473 11 0 "[    .    1    .    2]" 1 
       106 1  7 LEU HA  1 10 ILE HG12 3.400     . 5.000 4.783 4.659 5.005 0.005 19 0 "[    .    1    .    2]" 1 
       107 1  7 LEU HB3 1  8 GLN H    2.750     . 3.700 3.514 3.497 3.527     .  0 0 "[    .    1    .    2]" 1 
       108 1  7 LEU HB3 1  8 GLN QE   3.400     . 5.000 3.741 3.735 3.747     .  0 0 "[    .    1    .    2]" 1 
       109 1  7 LEU HB3 1  9 THR H    3.400     . 5.000 5.201 5.184 5.232 0.232  8 0 "[    .    1    .    2]" 1 
       110 1  7 LEU QD  1  8 GLN QE   3.400     . 5.000 1.870 1.837 1.902     .  0 0 "[    .    1    .    2]" 1 
       111 1  7 LEU QD  1  8 GLN HG3  3.400     . 5.000 2.352 2.326 2.369     .  0 0 "[    .    1    .    2]" 1 
       112 1  7 LEU HG  1  8 GLN QE   3.400     . 5.000 2.841 2.812 2.875     .  0 0 "[    .    1    .    2]" 1 
       113 1  8 GLN H   1  8 GLN HA   2.400     . 3.000 2.575 2.564 2.583     .  0 0 "[    .    1    .    2]" 1 
       114 1  8 GLN H   1  8 GLN HB3  2.400     . 3.000 3.073 3.057 3.091 0.091  7 0 "[    .    1    .    2]" 1 
       115 1  8 GLN H   1  8 GLN QE   3.400     . 5.000 1.912 1.849 1.998     .  0 0 "[    .    1    .    2]" 1 
       116 1  8 GLN H   1  8 GLN HG3  2.750     . 3.700 1.662 1.623 1.690 0.177 15 0 "[    .    1    .    2]" 1 
       117 1  8 GLN H   1  9 THR MG   3.400     . 5.000 4.340 4.281 4.387     .  0 0 "[    .    1    .    2]" 1 
       118 1  8 GLN H   1 10 ILE H    3.400 2.800 5.000 4.366 4.319 4.430     .  0 0 "[    .    1    .    2]" 1 
       119 1  8 GLN H   1 11 LEU HB2  2.750     . 3.700 3.850 3.735 3.941 0.241  1 0 "[    .    1    .    2]" 1 
       120 1  8 GLN H   1 11 LEU MD1  2.750     . 3.700 3.380 3.231 3.568     .  0 0 "[    .    1    .    2]" 1 
       121 1  8 GLN H   1 11 LEU MD2  3.400     . 5.500 4.303 4.061 4.473     .  0 0 "[    .    1    .    2]" 1 
       122 1  8 GLN HA  1  8 GLN HB2  2.750     . 3.700 2.772 2.763 2.780     .  0 0 "[    .    1    .    2]" 1 
       123 1  8 GLN HA  1  8 GLN HB3  2.400     . 3.000 2.247 2.240 2.252     .  0 0 "[    .    1    .    2]" 1 
       124 1  8 GLN HA  1  8 GLN HG3  2.400     . 3.000 3.289 3.255 3.317 0.317  5 0 "[    .    1    .    2]" 1 
       125 1  8 GLN HA  1 11 LEU H    2.750     . 4.200 4.405 4.115 4.614 0.414 16 0 "[    .    1    .    2]" 1 
       126 1  8 GLN HB2 1  8 GLN QE   2.750     . 3.700 3.467 3.443 3.486     .  0 0 "[    .    1    .    2]" 1 
       127 1  8 GLN HB3 1  8 GLN QE   3.400     . 5.000 3.894 3.879 3.912     .  0 0 "[    .    1    .    2]" 1 
       128 1  8 GLN HB3 1  9 THR H    3.400     . 5.000 4.250 4.212 4.279     .  0 0 "[    .    1    .    2]" 1 
       129 1  8 GLN QE  1  9 THR MG   3.400     . 5.000 1.831 1.674 1.965 0.126 20 0 "[    .    1    .    2]" 1 
       130 1  8 GLN QE  1 10 ILE HA   3.400     . 6.000 5.590 5.552 5.616     .  0 0 "[    .    1    .    2]" 1 
       131 1  8 GLN HG3 1  9 THR H    3.400     . 5.000 3.556 3.502 3.600     .  0 0 "[    .    1    .    2]" 1 
       132 1  8 GLN HG3 1 11 LEU H    3.400     . 5.350 5.630 5.506 5.786 0.436 15 0 "[    .    1    .    2]" 1 
       133 1  9 THR H   1  9 THR HA   2.400     . 3.000 2.910 2.907 2.915     .  0 0 "[    .    1    .    2]" 1 
       134 1  9 THR H   1  9 THR HB   2.400     . 3.000 2.879 2.839 2.925     .  0 0 "[    .    1    .    2]" 1 
       135 1  9 THR H   1  9 THR MG   2.750     . 3.700 1.992 1.934 2.039     .  0 0 "[    .    1    .    2]" 1 
       136 1  9 THR HA  1  9 THR MG   2.400     . 3.000 3.146 3.142 3.150 0.150  9 0 "[    .    1    .    2]" 1 
       137 1  9 THR HA  1 10 ILE H    2.400     . 3.000 3.468 3.464 3.473 0.473 11 0 "[    .    1    .    2]" 1 
       138 1  9 THR HA  1 10 ILE HG12 3.400     . 5.000 4.689 4.427 4.845     .  0 0 "[    .    1    .    2]" 1 
       139 1  9 THR MG  1 10 ILE H    2.750     . 3.700 1.637 1.563 1.701 0.237 10 0 "[    .    1    .    2]" 1 
       140 1  9 THR MG  1 10 ILE HA   2.750     . 3.700 3.744 3.679 3.819 0.119 10 0 "[    .    1    .    2]" 1 
       141 1  9 THR MG  1 11 LEU H    3.400     . 3.700 3.486 3.297 3.707 0.007 20 0 "[    .    1    .    2]" 1 
       142 1 10 ILE H   1 10 ILE HA   2.400     . 3.000 2.914 2.911 2.918     .  0 0 "[    .    1    .    2]" 1 
       143 1 10 ILE H   1 10 ILE MD   3.400     . 5.000 3.518 3.403 3.595     .  0 0 "[    .    1    .    2]" 1 
       144 1 10 ILE H   1 11 LEU H    2.400     . 3.000 2.098 1.886 2.347     .  0 0 "[    .    1    .    2]" 1 
       145 1 10 ILE H   1 11 LEU HA   3.400     . 5.000 4.052 3.977 4.095     .  0 0 "[    .    1    .    2]" 1 
       146 1 10 ILE H   1 11 LEU HB2  3.400     . 5.000 4.074 3.944 4.238     .  0 0 "[    .    1    .    2]" 1 
       147 1 10 ILE H   1 14 VAL MG1  3.400     . 5.000 3.743 3.494 4.686     .  0 0 "[    .    1    .    2]" 1 
       148 1 10 ILE HA  1 10 ILE HB   2.400     . 3.000 2.998 2.990 3.004 0.004  4 0 "[    .    1    .    2]" 1 
       149 1 10 ILE HA  1 10 ILE MD   2.750     . 3.700 2.114 2.040 2.214     .  0 0 "[    .    1    .    2]" 1 
       150 1 10 ILE HA  1 10 ILE HG12 2.750     . 3.700 3.160 3.094 3.250     .  0 0 "[    .    1    .    2]" 1 
       151 1 10 ILE HA  1 10 ILE MG   2.400     . 3.000 2.332 2.273 2.383     .  0 0 "[    .    1    .    2]" 1 
       152 1 10 ILE HA  1 11 LEU H    2.400     . 3.000 3.153 2.812 3.421 0.421 17 0 "[    .    1    .    2]" 1 
       153 1 10 ILE HA  1 11 LEU HB2  3.400     . 5.000 4.982 4.906 5.085 0.085 11 0 "[    .    1    .    2]" 1 
       154 1 10 ILE HA  1 11 LEU HB3  3.400     . 5.000 4.763 4.675 4.902     .  0 0 "[    .    1    .    2]" 1 
       155 1 10 ILE HB  1 11 LEU H    2.750     . 3.700 3.200 2.527 4.013 0.313 19 0 "[    .    1    .    2]" 1 
       156 1 11 LEU H   1 11 LEU HA   2.400     . 3.000 2.429 2.249 2.658     .  0 0 "[    .    1    .    2]" 1 
       157 1 11 LEU H   1 11 LEU HB2  2.400     . 3.000 2.615 2.277 2.876     .  0 0 "[    .    1    .    2]" 1 
       158 1 11 LEU H   1 11 LEU QD   2.400     . 4.000 3.518 3.510 3.539     .  0 0 "[    .    1    .    2]" 1 
       159 1 11 LEU HA  1 11 LEU HB2  2.400     . 3.000 2.454 2.419 2.470     .  0 0 "[    .    1    .    2]" 1 
       160 1 11 LEU HA  1 11 LEU HB3  2.400     . 3.000 2.994 2.991 2.997     .  0 0 "[    .    1    .    2]" 1 
       161 1 11 LEU HA  1 11 LEU MD1  2.400     . 3.000 1.713 1.706 1.721 0.094  9 0 "[    .    1    .    2]" 1 
       162 1 11 LEU HA  1 11 LEU MD2  2.750     . 3.700 3.708 3.701 3.718 0.018 20 0 "[    .    1    .    2]" 1 
       163 1 11 LEU HB2 1 12 GLY HA3  3.400     . 5.500 5.775 5.744 5.838 0.338 11 0 "[    .    1    .    2]" 1 
       164 1 11 LEU MD1 1 12 GLY HA3  2.750     . 3.700 3.455 3.230 3.547     .  0 0 "[    .    1    .    2]" 1 
       165 1 11 LEU MD1 1 14 VAL H    3.400     . 5.000 4.400 4.087 4.521     .  0 0 "[    .    1    .    2]" 1 
       166 1 11 LEU MD1 1 14 VAL HB   3.400     . 5.000 4.231 4.066 4.612     .  0 0 "[    .    1    .    2]" 1 
       167 1 11 LEU HG  1 12 GLY HA3  3.400     . 5.000 3.371 3.278 3.605     .  0 0 "[    .    1    .    2]" 1 
       168 1 12 GLY H   1 12 GLY HA3  2.400     . 3.000 2.247 2.232 2.257     .  0 0 "[    .    1    .    2]" 1 
       169 1 12 GLY H   1 13 GLY H    2.750     . 3.700 2.816 2.730 2.944     .  0 0 "[    .    1    .    2]" 1 
       170 1 12 GLY HA3 1 13 GLY H    2.400     . 3.000 3.001 2.751 3.063 0.063 15 0 "[    .    1    .    2]" 1 
       171 1 13 GLY H   1 14 VAL H    2.750     . 3.700 1.945 1.809 2.321     .  0 0 "[    .    1    .    2]" 1 
       172 1 13 GLY HA2 1 14 VAL H    2.400     . 3.000 3.021 2.891 3.474 0.474 11 0 "[    .    1    .    2]" 1 
       173 1 14 VAL H   1 14 VAL HB   2.400     . 3.000 2.459 2.093 2.636     .  0 0 "[    .    1    .    2]" 1 
       174 1 14 VAL H   1 15 ASN H    3.400     . 5.000 4.240 2.661 4.650     .  0 0 "[    .    1    .    2]" 1 
       175 1 14 VAL HA  1 14 VAL HB   2.400     . 3.000 2.516 2.408 2.728     .  0 0 "[    .    1    .    2]" 1 
       176 1 14 VAL HA  1 14 VAL MG1  2.400     . 3.000 3.142 3.096 3.153 0.153  1 0 "[    .    1    .    2]" 1 
       177 1 14 VAL HA  1 15 ASN H    2.400     . 3.000 2.433 2.173 3.189 0.189  9 0 "[    .    1    .    2]" 1 
       178 1 14 VAL HA  1 16 LYS QG   3.400 2.800 5.000 4.521 3.770 5.025 0.025 11 0 "[    .    1    .    2]" 1 
       179 1 14 VAL HB  1 14 VAL MG1  2.400     . 3.000 2.092 2.080 2.131     .  0 0 "[    .    1    .    2]" 1 
       180 1 14 VAL MG1 1 15 ASN H    3.400     . 5.000 3.425 2.813 3.933     .  0 0 "[    .    1    .    2]" 1 
       181 1 14 VAL MG1 1 15 ASN HA   3.400     . 5.000 3.768 2.993 4.367     .  0 0 "[    .    1    .    2]" 1 
       182 1 14 VAL MG1 1 16 LYS H    3.400     . 5.000 3.745 1.810 4.487     .  0 0 "[    .    1    .    2]" 1 
       183 1 14 VAL MG1 1 17 HIS HD1  3.400     . 5.000 3.615 2.058 5.571 0.571 20 1 "[    .    1    .    +]" 1 
       184 1 15 ASN H   1 15 ASN HA   2.400     . 3.000 2.867 2.268 2.946     .  0 0 "[    .    1    .    2]" 1 
       185 1 15 ASN H   1 15 ASN HB2  3.400     . 5.000 3.218 2.473 3.858     .  0 0 "[    .    1    .    2]" 1 
       186 1 15 ASN HA  1 15 ASN HB2  2.400     . 3.000 2.670 2.448 3.026 0.026  9 0 "[    .    1    .    2]" 1 
       187 1 15 ASN HA  1 15 ASN HB3  2.400     . 3.000 2.681 2.398 3.026 0.026 10 0 "[    .    1    .    2]" 1 
       188 1 15 ASN HA  1 16 LYS H    2.750     . 3.700 2.817 2.146 3.418     .  0 0 "[    .    1    .    2]" 1 
       189 1 16 LYS H   1 17 HIS HE1  3.400     . 5.000 4.607 3.963 5.016 0.016 20 0 "[    .    1    .    2]" 1 
       190 1 16 LYS HA  1 16 LYS HB2  2.400     . 3.000 2.861 2.459 3.024 0.024  5 0 "[    .    1    .    2]" 1 
       191 1 16 LYS HA  1 16 LYS HG2  2.750     . 3.700 3.054 2.499 3.767 0.067 20 0 "[    .    1    .    2]" 1 
       192 1 17 HIS HA  1 17 HIS HB2  2.400     . 3.000 2.833 2.449 3.025 0.025 10 0 "[    .    1    .    2]" 1 
       193 1 17 HIS HA  1 17 HIS HB3  2.400     . 3.000 2.459 2.392 2.577     .  0 0 "[    .    1    .    2]" 1 
       194 1 17 HIS HA  1 17 HIS HD1  3.400     . 5.000 4.191 2.867 4.407     .  0 0 "[    .    1    .    2]" 1 
       195 1 17 HIS HB2 1 17 HIS HD1  2.750     . 3.700 3.018 2.487 3.791 0.091 20 0 "[    .    1    .    2]" 1 
       196 1 17 HIS HB3 1 17 HIS HD1  3.400     . 5.000 3.241 2.520 3.814     .  0 0 "[    .    1    .    2]" 1 
       197 1 17 HIS HD1 1 21 ILE MD   3.400     . 5.000 4.144 3.427 4.764     .  0 0 "[    .    1    .    2]" 1 
       198 1 18 SER H   1 18 SER HA   2.750     . 3.700 2.793 2.269 2.945     .  0 0 "[    .    1    .    2]" 1 
       199 1 18 SER H   1 18 SER HB2  3.400     . 5.000 3.068 2.468 3.908     .  0 0 "[    .    1    .    2]" 1 
       200 1 18 SER HA  1 18 SER HB2  2.750     . 3.700 2.658 2.446 3.029     .  0 0 "[    .    1    .    2]" 1 
       201 1 18 SER HA  1 18 SER HB3  2.750     . 3.700 2.717 2.436 3.030     .  0 0 "[    .    1    .    2]" 1 
       202 1 19 THR H   1 19 THR HA   2.750     . 3.700 2.806 2.275 2.945     .  0 0 "[    .    1    .    2]" 1 
       203 1 19 THR H   1 19 THR MG   3.400     . 5.000 2.945 2.152 4.032     .  0 0 "[    .    1    .    2]" 1 
       204 1 19 THR HA  1 19 THR MG   2.400     . 3.000 2.358 2.320 2.404     .  0 0 "[    .    1    .    2]" 1 
       205 1 19 THR HA  1 20 SER H    2.750     . 3.700 2.596 2.138 3.571     .  0 0 "[    .    1    .    2]" 1 
       206 1 19 THR HA  1 21 ILE MG   3.400     . 5.000 4.663 3.872 4.779     .  0 0 "[    .    1    .    2]" 1 
       207 1 19 THR HB  1 19 THR MG   2.400     . 3.000 2.133 2.131 2.135     .  0 0 "[    .    1    .    2]" 1 
       208 1 19 THR MG  1 20 SER H    3.400     . 5.000 3.583 2.062 4.241     .  0 0 "[    .    1    .    2]" 1 
       209 1 20 SER H   1 20 SER HA   2.750     . 3.700 2.696 2.269 2.902     .  0 0 "[    .    1    .    2]" 1 
       210 1 20 SER H   1 20 SER HB2  2.750     . 3.700 3.092 2.469 3.629     .  0 0 "[    .    1    .    2]" 1 
       211 1 20 SER HA  1 21 ILE H    2.400     . 3.000 2.774 2.157 3.194 0.194 12 0 "[    .    1    .    2]" 1 
       212 1 20 SER HA  1 21 ILE QG   3.400     . 5.000 4.104 3.341 4.801     .  0 0 "[    .    1    .    2]" 1 
       213 1 20 SER HA  1 21 ILE MG   3.400     . 5.000 4.030 3.278 4.691     .  0 0 "[    .    1    .    2]" 1 
       214 1 20 SER HB2 1 21 ILE H    2.750     . 3.700 3.562 2.245 4.457 0.757  5 5 "[*   +  * * -  .    2]" 1 
       215 1 20 SER HB2 1 21 ILE QG   3.400     . 5.000 5.043 4.161 5.704 0.704  1 6 "[+  **    *   *.    -]" 1 
       216 1 20 SER HB2 1 21 ILE MG   3.400     . 5.000 4.334 2.671 5.207 0.207 12 0 "[    .    1    .    2]" 1 
       217 1 21 ILE H   1 21 ILE HB   2.750     . 3.700 3.797 3.688 3.881 0.181 18 0 "[    .    1    .    2]" 1 
       218 1 21 ILE H   1 21 ILE QG   3.400     . 3.700 2.373 1.770 3.575 0.030 10 0 "[    .    1    .    2]" 1 
       219 1 21 ILE H   1 21 ILE MG   3.400     . 5.000 2.795 2.262 3.213     .  0 0 "[    .    1    .    2]" 1 
       220 1 21 ILE H   1 22 GLY H    3.400     . 5.000 3.785 2.021 4.635     .  0 0 "[    .    1    .    2]" 1 
       221 1 21 ILE HA  1 21 ILE HB   2.750     . 3.700 2.448 2.319 2.526     .  0 0 "[    .    1    .    2]" 1 
       222 1 21 ILE HA  1 21 ILE QG   3.400     . 5.000 3.314 3.289 3.404     .  0 0 "[    .    1    .    2]" 1 
       223 1 21 ILE HA  1 21 ILE MG   2.750     . 3.700 2.356 2.278 2.540     .  0 0 "[    .    1    .    2]" 1 
       224 1 21 ILE HA  1 22 GLY H    2.400     . 3.000 2.755 2.380 3.062 0.062  8 0 "[    .    1    .    2]" 1 
       225 1 21 ILE HB  1 21 ILE MG   2.400     . 3.000 2.127 2.122 2.129     .  0 0 "[    .    1    .    2]" 1 
       226 1 21 ILE QG  1 22 GLY QA   3.400     . 5.000 3.443 2.728 4.416     .  0 0 "[    .    1    .    2]" 1 
       227 1 21 ILE MG  1 22 GLY H    3.400     . 5.000 3.760 3.421 4.314     .  0 0 "[    .    1    .    2]" 1 
       228 1 22 GLY H   1 22 GLY QA   2.400     . 3.000 2.369 2.207 2.500     .  0 0 "[    .    1    .    2]" 1 
       229 1 22 GLY H   1 23 LYS H    3.400     . 5.000 3.879 2.539 4.618     .  0 0 "[    .    1    .    2]" 1 
       230 1 22 GLY QA  1 23 LYS H    2.400     . 3.000 2.262 2.109 2.523     .  0 0 "[    .    1    .    2]" 1 
       231 1 22 GLY QA  1 23 LYS HD3  3.400     . 5.000 3.957 2.606 5.806 0.806 12 2 "[    .    1 +  . -  2]" 1 
       232 1 23 LYS H   1 23 LYS HA   2.400     . 3.000 2.849 2.272 2.944     .  0 0 "[    .    1    .    2]" 1 
    stop_

save_



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