NMR Restraints Grid

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

image mrblock_id pdb_id cing in_recoord stage program type subtype subsubtype
469489 1agg cing recoord 4-filtered-FRED Wattos check violation distance


data_1agg


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              270
    _Distance_constraint_stats_list.Viol_count                    1716
    _Distance_constraint_stats_list.Viol_total                    5220.834
    _Distance_constraint_stats_list.Viol_max                      0.506
    _Distance_constraint_stats_list.Viol_rms                      0.0765
    _Distance_constraint_stats_list.Viol_average_all_restraints   0.0336
    _Distance_constraint_stats_list.Viol_average_violations_only  0.1268
    _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 GLU  0.451 0.073  6 0 "[    .    1    .    2    ]" 
       1  2 ASP  0.919 0.083 20 0 "[    .    1    .    2    ]" 
       1  3 ASN 10.654 0.464  3 0 "[    .    1    .    2    ]" 
       1  4 CYS 18.519 0.464  3 0 "[    .    1    .    2    ]" 
       1  5 ILE 24.985 0.423 23 0 "[    .    1    .    2    ]" 
       1  6 ALA 16.782 0.410 22 0 "[    .    1    .    2    ]" 
       1  7 GLU 18.509 0.430 16 0 "[    .    1    .    2    ]" 
       1  8 ASP 11.902 0.406 11 0 "[    .    1    .    2    ]" 
       1  9 TYR  7.843 0.406 11 0 "[    .    1    .    2    ]" 
       1 10 GLY  9.347 0.375  3 0 "[    .    1    .    2    ]" 
       1 11 LYS 14.078 0.375  3 0 "[    .    1    .    2    ]" 
       1 12 CYS 12.560 0.293 10 0 "[    .    1    .    2    ]" 
       1 13 THR  8.707 0.341 16 0 "[    .    1    .    2    ]" 
       1 14 TRP  4.462 0.341 16 0 "[    .    1    .    2    ]" 
       1 15 GLY  0.784 0.060 11 0 "[    .    1    .    2    ]" 
       1 16 GLY  5.367 0.241 16 0 "[    .    1    .    2    ]" 
       1 17 THR  9.320 0.241 16 0 "[    .    1    .    2    ]" 
       1 18 LYS 11.866 0.281 10 0 "[    .    1    .    2    ]" 
       1 19 CYS 24.395 0.440 11 0 "[    .    1    .    2    ]" 
       1 20 CYS 30.547 0.423 23 0 "[    .    1    .    2    ]" 
       1 21 ARG 14.724 0.480 23 0 "[    .    1    .    2    ]" 
       1 22 GLY 16.174 0.480 23 0 "[    .    1    .    2    ]" 
       1 23 ARG  9.814 0.440 11 0 "[    .    1    .    2    ]" 
       1 24 PRO  0.289 0.063 15 0 "[    .    1    .    2    ]" 
       1 25 CYS  6.524 0.240 20 0 "[    .    1    .    2    ]" 
       1 26 ARG  3.255 0.251  9 0 "[    .    1    .    2    ]" 
       1 27 CYS 13.834 0.371 19 0 "[    .    1    .    2    ]" 
       1 28 SER  7.211 0.209  6 0 "[    .    1    .    2    ]" 
       1 29 MET 11.079 0.226 16 0 "[    .    1    .    2    ]" 
       1 30 ILE 10.690 0.506 21 1 "[    .    1    .    2+   ]" 
       1 31 GLY  6.247 0.506 21 1 "[    .    1    .    2+   ]" 
       1 32 THR  4.643 0.474 19 0 "[    .    1    .    2    ]" 
       1 33 ASN  7.685 0.474 19 0 "[    .    1    .    2    ]" 
       1 34 CYS 24.098 0.371 19 0 "[    .    1    .    2    ]" 
       1 35 GLU 15.937 0.358 15 0 "[    .    1    .    2    ]" 
       1 36 CYS 25.207 0.430 16 0 "[    .    1    .    2    ]" 
       1 37 THR  2.515 0.246 15 0 "[    .    1    .    2    ]" 
       1 38 PRO  4.938 0.328  9 0 "[    .    1    .    2    ]" 
       1 39 ARG  0.627 0.083  6 0 "[    .    1    .    2    ]" 
       1 40 LEU  0.782 0.077  7 0 "[    .    1    .    2    ]" 
       1 41 ILE  0.527 0.075 12 0 "[    .    1    .    2    ]" 
       1 42 MET  0.242 0.061 13 0 "[    .    1    .    2    ]" 
       1 43 GLU  1.676 0.169 12 0 "[    .    1    .    2    ]" 
       1 44 GLY  1.475 0.169 12 0 "[    .    1    .    2    ]" 
       1 45 LEU  0.446 0.078 17 0 "[    .    1    .    2    ]" 
       1 46 SER  0.831 0.078 17 0 "[    .    1    .    2    ]" 
       1 47 PHE  0.994 0.080 19 0 "[    .    1    .    2    ]" 
       1 48 ALA  0.609 0.080 19 0 "[    .    1    .    2    ]" 
    stop_

    loop_
       _Distance_constraint_stats.Restraint_ID
       _Distance_constraint_stats.Atom_1_entity_assembly_ID
       _Distance_constraint_stats.Atom_1_comp_index_ID
       _Distance_constraint_stats.Atom_1_comp_ID
       _Distance_constraint_stats.Atom_1_ID
       _Distance_constraint_stats.Atom_2_entity_assembly_ID
       _Distance_constraint_stats.Atom_2_comp_index_ID
       _Distance_constraint_stats.Atom_2_comp_ID
       _Distance_constraint_stats.Atom_2_ID
       _Distance_constraint_stats.Node_1_distance_val
       _Distance_constraint_stats.Node_1_distance_lower_bound_val
       _Distance_constraint_stats.Node_1_distance_upper_bound_val
       _Distance_constraint_stats.Distance_average
       _Distance_constraint_stats.Distance_minimum
       _Distance_constraint_stats.Distance_maximum
       _Distance_constraint_stats.Max_violation
       _Distance_constraint_stats.Max_violation_model_number
       _Distance_constraint_stats.Over_cutoff_violation_count
       _Distance_constraint_stats.Over_cutoff_viol_per_model
       _Distance_constraint_stats.Distance_constraint_stats_ID

         1 1  5 ILE HG12 1 12 CYS HA  4.130 . 4.130 4.177 3.820 4.311 0.181 10 0 "[    .    1    .    2    ]" 1 
         2 1  5 ILE MG   1 12 CYS HA  4.400 . 5.400 4.217 3.887 4.387     .  0 0 "[    .    1    .    2    ]" 1 
         3 1  5 ILE MD   1 12 CYS HA  3.080 . 4.080 2.044 1.988 2.150     .  0 0 "[    .    1    .    2    ]" 1 
         4 1  5 ILE MG   1 19 CYS HA  3.260 . 4.260 3.532 3.411 3.675     .  0 0 "[    .    1    .    2    ]" 1 
         5 1  5 ILE HG13 1 19 CYS HA  3.570 . 3.570 3.575 3.405 3.664 0.094 10 0 "[    .    1    .    2    ]" 1 
         6 1  5 ILE MD   1 19 CYS HA  3.610 . 4.610 3.602 2.951 4.271     .  0 0 "[    .    1    .    2    ]" 1 
         7 1 11 LYS HA   1 35 GLU QG  3.040 . 4.040 3.387 3.272 3.724     .  0 0 "[    .    1    .    2    ]" 1 
         8 1 13 THR MG   1 16 GLY HA3 4.070 . 5.070 3.041 2.253 3.939     .  0 0 "[    .    1    .    2    ]" 1 
         9 1  9 TYR HA   1 35 GLU QG  4.510 . 5.510 4.463 3.971 5.013     .  0 0 "[    .    1    .    2    ]" 1 
        10 1  5 ILE MD   1 17 THR HA  4.730 . 5.730 4.279 4.159 4.494     .  0 0 "[    .    1    .    2    ]" 1 
        11 1  7 GLU HB2  1 10 GLY HA3 3.150 . 3.150 2.388 2.044 3.159 0.009  3 0 "[    .    1    .    2    ]" 1 
        12 1  5 ILE MG   1 10 GLY HA3 3.050 . 4.050 2.236 2.167 2.373     .  0 0 "[    .    1    .    2    ]" 1 
        13 1  5 ILE HG13 1 17 THR HB  3.360 . 3.360 2.558 2.239 3.447 0.087 20 0 "[    .    1    .    2    ]" 1 
        14 1  5 ILE HG12 1 17 THR HB  3.570 . 3.570 2.892 2.630 3.075     .  0 0 "[    .    1    .    2    ]" 1 
        15 1  5 ILE MG   1 17 THR HB  4.570 . 5.570 4.719 4.628 4.786     .  0 0 "[    .    1    .    2    ]" 1 
        16 1  5 ILE MD   1 17 THR HB  2.960 . 3.960 2.067 1.885 2.298     .  0 0 "[    .    1    .    2    ]" 1 
        17 1 13 THR MG   1 16 GLY HA2 3.610 . 4.610 3.792 3.645 4.066     .  0 0 "[    .    1    .    2    ]" 1 
        18 1 19 CYS HB2  1 23 ARG HB2 2.840 . 2.840 2.213 2.001 3.280 0.440 11 0 "[    .    1    .    2    ]" 1 
        19 1 19 CYS HB2  1 23 ARG HB3 3.160 . 3.160 2.440 1.905 2.771     .  0 0 "[    .    1    .    2    ]" 1 
        20 1 19 CYS HB2  1 23 ARG QG  3.600 . 4.600 3.722 2.200 4.015     .  0 0 "[    .    1    .    2    ]" 1 
        21 1  6 ALA MB   1 20 CYS HB2 3.350 . 4.350 2.870 2.391 3.307     .  0 0 "[    .    1    .    2    ]" 1 
        22 1 19 CYS HB3  1 23 ARG HB3 3.000 . 3.000 2.852 2.074 3.112 0.112  6 0 "[    .    1    .    2    ]" 1 
        23 1 19 CYS HB3  1 23 ARG QG  2.530 . 3.530 3.196 3.029 3.539 0.009 12 0 "[    .    1    .    2    ]" 1 
        24 1 19 CYS HB3  1 23 ARG HB2 2.890 . 2.890 2.185 2.025 3.027 0.137 11 0 "[    .    1    .    2    ]" 1 
        25 1 27 CYS HA   1 34 CYS HA  2.400 . 2.400 1.877 1.815 1.926     .  0 0 "[    .    1    .    2    ]" 1 
        26 1 27 CYS HB3  1 34 CYS HA  3.470 . 3.470 2.591 2.367 2.990     .  0 0 "[    .    1    .    2    ]" 1 
        27 1 27 CYS HB2  1 34 CYS HA  3.590 . 3.590 3.869 3.829 3.961 0.371 19 0 "[    .    1    .    2    ]" 1 
        28 1 25 CYS HB3  1 36 CYS HA  4.080 . 4.080 4.204 4.095 4.311 0.231 10 0 "[    .    1    .    2    ]" 1 
        29 1 25 CYS HB2  1 36 CYS HA  4.120 . 4.120 3.787 2.615 4.286 0.166 21 0 "[    .    1    .    2    ]" 1 
        30 1 27 CYS HA   1 34 CYS HB2 3.500 . 3.500 3.758 3.705 3.823 0.323 11 0 "[    .    1    .    2    ]" 1 
        31 1  4 CYS HB2  1 20 CYS HA  2.660 . 2.660 1.830 1.809 1.875     .  0 0 "[    .    1    .    2    ]" 1 
        32 1 37 THR HB   1 38 PRO HD3 4.260 . 4.260 4.223 3.530 4.506 0.246 15 0 "[    .    1    .    2    ]" 1 
        33 1 37 THR HB   1 38 PRO HD2 3.890 . 3.890 3.337 2.019 3.957 0.067 23 0 "[    .    1    .    2    ]" 1 
        34 1  6 ALA HA   1 20 CYS HB3 2.840 . 2.840 2.381 2.135 2.587     .  0 0 "[    .    1    .    2    ]" 1 
        35 1 11 LYS HA   1 35 GLU HA  2.550 . 2.550 2.546 2.387 2.667 0.117 22 0 "[    .    1    .    2    ]" 1 
        36 1  4 CYS HA   1 20 CYS HA  3.610 . 3.610 3.775 3.685 3.834 0.224 24 0 "[    .    1    .    2    ]" 1 
        37 1 13 THR HA   1 34 CYS HB2 3.520 . 3.520 2.448 2.168 3.017     .  0 0 "[    .    1    .    2    ]" 1 
        38 1  6 ALA HA   1 20 CYS HA  4.090 . 4.090 4.451 4.349 4.500 0.410 22 0 "[    .    1    .    2    ]" 1 
        39 1  5 ILE HA   1 19 CYS HA  4.090 . 4.090 4.178 4.106 4.270 0.180 23 0 "[    .    1    .    2    ]" 1 
        40 1 27 CYS HA   1 34 CYS HB3 3.600 . 3.600 2.376 2.229 2.662     .  0 0 "[    .    1    .    2    ]" 1 
        41 1 25 CYS HA   1 36 CYS HA  2.860 . 2.860 2.280 2.001 2.690     .  0 0 "[    .    1    .    2    ]" 1 
        42 1 35 GLU HA   1 35 GLU QG  2.660 . 3.660 2.818 2.621 3.290     .  0 0 "[    .    1    .    2    ]" 1 
        43 1 37 THR HA   1 38 PRO HD2 2.420 . 2.420 2.385 2.209 2.627 0.207 15 0 "[    .    1    .    2    ]" 1 
        44 1 37 THR HA   1 38 PRO HD3 2.460 . 2.460 2.275 2.104 2.487 0.027  2 0 "[    .    1    .    2    ]" 1 
        45 1  6 ALA HA   1 20 CYS HB2 2.680 . 2.680 2.101 2.047 2.270     .  0 0 "[    .    1    .    2    ]" 1 
        46 1  7 GLU HB3  1 10 GLY HA3 3.290 . 3.290 3.130 2.692 3.425 0.135 14 0 "[    .    1    .    2    ]" 1 
        47 1  5 ILE HG12 1 19 CYS HA  4.390 . 4.390 4.289 2.834 4.691 0.301 10 0 "[    .    1    .    2    ]" 1 
        48 1  5 ILE MG   1 10 GLY HA2 2.860 . 3.860 3.486 3.384 3.539     .  0 0 "[    .    1    .    2    ]" 1 
        49 1 34 CYS HA   1 35 GLU QG  3.630 . 4.630 3.693 3.439 3.978     .  0 0 "[    .    1    .    2    ]" 1 
        50 1 12 CYS HB3  1 25 CYS HB2 4.700 . 4.700 4.179 2.651 4.777 0.077 19 0 "[    .    1    .    2    ]" 1 
        51 1 13 THR HA   1 34 CYS HA  4.990 . 4.990 5.097 5.031 5.157 0.167 22 0 "[    .    1    .    2    ]" 1 
        52 1 12 CYS H    1 35 GLU HA  2.640 . 2.640 2.652 2.446 2.724 0.084  7 0 "[    .    1    .    2    ]" 1 
        53 1 36 CYS HA   1 37 THR H   2.330 . 2.330 2.302 2.202 2.374 0.044  8 0 "[    .    1    .    2    ]" 1 
        54 1 34 CYS HA   1 35 GLU H   2.210 . 2.210 2.438 2.393 2.470 0.260  5 0 "[    .    1    .    2    ]" 1 
        55 1 12 CYS HA   1 13 THR H   2.390 . 2.390 2.440 2.392 2.512 0.122 19 0 "[    .    1    .    2    ]" 1 
        56 1  4 CYS HA   1  5 ILE H   2.480 . 2.480 2.432 2.304 2.509 0.029  2 0 "[    .    1    .    2    ]" 1 
        57 1 27 CYS HA   1 28 SER H   2.390 . 2.390 2.403 2.336 2.512 0.122  6 0 "[    .    1    .    2    ]" 1 
        58 1  3 ASN HA   1  4 CYS H   2.730 . 2.730 2.537 1.787 3.194 0.464  3 0 "[    .    1    .    2    ]" 1 
        59 1 13 THR HB   1 14 TRP H   2.750 . 2.750 2.829 2.758 3.091 0.341 16 0 "[    .    1    .    2    ]" 1 
        60 1  5 ILE HA   1  6 ALA H   2.120 . 2.120 2.216 2.191 2.232 0.112  8 0 "[    .    1    .    2    ]" 1 
        61 1 18 LYS HA   1 19 CYS H   2.160 . 2.160 2.405 2.353 2.441 0.281 10 0 "[    .    1    .    2    ]" 1 
        62 1 32 THR HB   1 33 ASN H   2.490 . 2.490 2.548 2.302 2.840 0.350 21 0 "[    .    1    .    2    ]" 1 
        63 1 32 THR HA   1 33 ASN H   2.590 . 2.590 2.325 1.955 3.064 0.474 19 0 "[    .    1    .    2    ]" 1 
        64 1 28 SER HA   1 29 MET H   2.410 . 2.410 2.531 2.459 2.619 0.209  6 0 "[    .    1    .    2    ]" 1 
        65 1 14 TRP HA   1 15 GLY H   2.280 . 2.280 2.097 2.034 2.255     .  0 0 "[    .    1    .    2    ]" 1 
        66 1 43 GLU HA   1 44 GLY H   2.570 . 2.570 2.122 1.955 2.599 0.029 12 0 "[    .    1    .    2    ]" 1 
        67 1 41 ILE HA   1 42 MET H   2.310 . 2.310 2.132 2.069 2.332 0.022 15 0 "[    .    1    .    2    ]" 1 
        68 1 11 LYS HA   1 12 CYS H   2.160 . 2.160 1.902 1.755 2.082 0.045 16 0 "[    .    1    .    2    ]" 1 
        69 1  6 ALA HA   1  7 GLU H   2.950 . 2.950 3.025 2.976 3.105 0.155 14 0 "[    .    1    .    2    ]" 1 
        70 1  7 GLU HA   1  8 ASP H   2.170 . 2.170 2.036 1.888 2.189 0.019  8 0 "[    .    1    .    2    ]" 1 
        71 1 16 GLY HA2  1 17 THR H   2.390 . 2.390 2.576 2.526 2.631 0.241 16 0 "[    .    1    .    2    ]" 1 
        72 1 16 GLY HA3  1 17 THR H   2.470 . 2.470 2.169 2.086 2.277     .  0 0 "[    .    1    .    2    ]" 1 
        73 1 10 GLY HA3  1 11 LYS H   2.240 . 2.240 2.507 2.310 2.615 0.375  3 0 "[    .    1    .    2    ]" 1 
        74 1 17 THR HA   1 18 LYS H   2.140 . 2.140 2.087 2.033 2.160 0.020 22 0 "[    .    1    .    2    ]" 1 
        75 1 13 THR HA   1 14 TRP H   2.070 . 2.070 2.129 2.106 2.151 0.081 24 0 "[    .    1    .    2    ]" 1 
        76 1 22 GLY HA3  1 23 ARG H   3.250 . 3.250 3.414 3.364 3.463 0.213 10 0 "[    .    1    .    2    ]" 1 
        77 1 22 GLY HA2  1 23 ARG H   3.200 . 3.200 2.504 2.356 3.248 0.048  2 0 "[    .    1    .    2    ]" 1 
        78 1  9 TYR HA   1 10 GLY H   3.050 . 3.050 2.841 2.589 3.047     .  0 0 "[    .    1    .    2    ]" 1 
        79 1  8 ASP HA   1  9 TYR H   2.170 . 2.170 1.972 1.670 2.576 0.406 11 0 "[    .    1    .    2    ]" 1 
        80 1  6 ALA MB   1  7 GLU H   3.000 . 4.000 3.350 3.048 3.416     .  0 0 "[    .    1    .    2    ]" 1 
        81 1  6 ALA H    1  7 GLU H   2.500 . 2.500 2.668 2.540 2.720 0.220 13 0 "[    .    1    .    2    ]" 1 
        82 1 21 ARG HA   1 22 GLY H   2.500 . 2.500 2.656 2.345 2.726 0.226  2 0 "[    .    1    .    2    ]" 1 
        83 1 21 ARG HB2  1 22 GLY H   5.000 . 5.000 4.220 3.847 4.385     .  0 0 "[    .    1    .    2    ]" 1 
        84 1 21 ARG HB3  1 22 GLY H   5.000 . 5.000 4.140 3.926 4.406     .  0 0 "[    .    1    .    2    ]" 1 
        85 1 21 ARG H    1 22 GLY H   2.500 . 2.500 2.768 2.699 2.980 0.480 23 0 "[    .    1    .    2    ]" 1 
        86 1 23 ARG HA   1 24 PRO HD2 2.500 . 2.500 2.381 2.254 2.534 0.034 22 0 "[    .    1    .    2    ]" 1 
        87 1 23 ARG HA   1 24 PRO HD3 2.500 . 2.500 2.321 2.153 2.444     .  0 0 "[    .    1    .    2    ]" 1 
        88 1 26 ARG HA   1 27 CYS H   3.500 . 3.500 2.240 2.164 2.945     .  0 0 "[    .    1    .    2    ]" 1 
        89 1 26 ARG H    1 37 THR MG  5.000 . 6.000 3.228 2.480 4.962     .  0 0 "[    .    1    .    2    ]" 1 
        90 1 26 ARG HB2  1 27 CYS H   5.000 . 5.000 4.184 2.111 4.527     .  0 0 "[    .    1    .    2    ]" 1 
        91 1 26 ARG HB3  1 27 CYS H   5.000 . 5.000 3.928 3.117 4.482     .  0 0 "[    .    1    .    2    ]" 1 
        92 1 33 ASN HA   1 34 CYS H   2.500 . 2.500 2.412 2.316 2.557 0.057 19 0 "[    .    1    .    2    ]" 1 
        93 1 33 ASN HB2  1 34 CYS H   5.000 . 5.000 4.529 4.311 4.698     .  0 0 "[    .    1    .    2    ]" 1 
        94 1 33 ASN HB3  1 34 CYS H   5.000 . 5.000 4.330 4.190 4.630     .  0 0 "[    .    1    .    2    ]" 1 
        95 1 33 ASN H    1 34 CYS H   2.500 . 2.500 2.627 2.583 2.764 0.264 20 0 "[    .    1    .    2    ]" 1 
        96 1  3 ASN HA   1 17 THR MG  5.000 . 6.000 4.300 3.487 5.008     .  0 0 "[    .    1    .    2    ]" 1 
        97 1  3 ASN HB2  1  4 CYS H   3.500 . 3.500 3.624 1.913 3.949 0.449  8 0 "[    .    1    .    2    ]" 1 
        98 1  3 ASN HB3  1  4 CYS H   5.000 . 5.000 3.961 1.812 4.266     .  0 0 "[    .    1    .    2    ]" 1 
        99 1  2 ASP HA   1  3 ASN H   3.500 . 3.500 2.580 2.068 3.583 0.083 20 0 "[    .    1    .    2    ]" 1 
       100 1  2 ASP HB2  1  3 ASN H   5.000 . 5.000 3.778 2.075 4.641     .  0 0 "[    .    1    .    2    ]" 1 
       101 1  2 ASP HB3  1  3 ASN H   5.000 . 5.000 3.842 2.160 4.668     .  0 0 "[    .    1    .    2    ]" 1 
       102 1  8 ASP HA   1 10 GLY H   3.500 . 3.500 3.575 3.416 3.767 0.267 23 0 "[    .    1    .    2    ]" 1 
       103 1  8 ASP HB3  1  9 TYR H   3.500 . 3.500 3.310 2.825 3.896 0.396 14 0 "[    .    1    .    2    ]" 1 
       104 1  8 ASP HB2  1  9 TYR H   3.500 . 3.500 3.643 3.051 3.834 0.334 15 0 "[    .    1    .    2    ]" 1 
       105 1  8 ASP HA   1 38 PRO HD2 5.000 . 5.000 5.090 4.841 5.328 0.328  9 0 "[    .    1    .    2    ]" 1 
       106 1 12 CYS HB2  1 25 CYS HB3 5.000 . 5.000 4.037 3.246 4.461     .  0 0 "[    .    1    .    2    ]" 1 
       107 1 12 CYS HB2  1 25 CYS HB2 5.000 . 5.000 3.584 2.622 4.271     .  0 0 "[    .    1    .    2    ]" 1 
       108 1  5 ILE HG13 1 12 CYS HA  5.000 . 5.000 4.322 3.250 4.685     .  0 0 "[    .    1    .    2    ]" 1 
       109 1  5 ILE MD   1 12 CYS HB2 2.500 . 3.500 2.518 2.196 2.737     .  0 0 "[    .    1    .    2    ]" 1 
       110 1  5 ILE MG   1 12 CYS HB2 5.000 . 6.000 4.444 3.720 4.838     .  0 0 "[    .    1    .    2    ]" 1 
       111 1 12 CYS HB2  1 13 THR H   3.500 . 3.500 2.133 2.063 2.200     .  0 0 "[    .    1    .    2    ]" 1 
       112 1  5 ILE MD   1 12 CYS HB3 2.500 . 3.500 2.113 1.878 2.892     .  0 0 "[    .    1    .    2    ]" 1 
       113 1  5 ILE MG   1 12 CYS HB3 5.000 . 6.000 3.108 2.485 3.674     .  0 0 "[    .    1    .    2    ]" 1 
       114 1 12 CYS HB3  1 13 THR H   3.500 . 3.500 3.563 3.533 3.619 0.119  7 0 "[    .    1    .    2    ]" 1 
       115 1 19 CYS HA   1 20 CYS H   3.500 . 3.500 1.994 1.832 2.310     .  0 0 "[    .    1    .    2    ]" 1 
       116 1  5 ILE HB   1 19 CYS HA  2.500 . 2.500 1.905 1.876 1.940     .  0 0 "[    .    1    .    2    ]" 1 
       117 1  5 ILE H    1 19 CYS HA  5.000 . 5.000 2.681 2.568 2.927     .  0 0 "[    .    1    .    2    ]" 1 
       118 1 19 CYS HB2  1 23 ARG H   3.500 . 3.500 3.591 3.514 3.667 0.167 10 0 "[    .    1    .    2    ]" 1 
       119 1 19 CYS HB2  1 20 CYS H   5.000 . 5.000 4.015 3.855 4.184     .  0 0 "[    .    1    .    2    ]" 1 
       120 1 19 CYS HB3  1 23 ARG H   5.000 . 5.000 4.049 3.717 4.549     .  0 0 "[    .    1    .    2    ]" 1 
       121 1 19 CYS HB3  1 23 ARG HA  5.000 . 5.000 5.011 4.831 5.126 0.126 15 0 "[    .    1    .    2    ]" 1 
       122 1 19 CYS HB3  1 20 CYS H   3.500 . 3.500 2.924 2.710 3.526 0.026  2 0 "[    .    1    .    2    ]" 1 
       123 1 20 CYS HA   1 21 ARG H   3.500 . 3.500 3.453 2.447 3.589 0.089 13 0 "[    .    1    .    2    ]" 1 
       124 1  4 CYS HB3  1 20 CYS HA  2.500 . 2.500 2.669 2.280 2.731 0.231 10 0 "[    .    1    .    2    ]" 1 
       125 1  5 ILE H    1 20 CYS HA  2.500 . 2.500 2.889 2.816 2.923 0.423 23 0 "[    .    1    .    2    ]" 1 
       126 1 20 CYS HB2  1 21 ARG H   3.500 . 3.500 3.618 3.507 3.656 0.156 14 0 "[    .    1    .    2    ]" 1 
       127 1 20 CYS HB3  1 21 ARG H   2.500 . 2.500 2.464 1.992 2.752 0.252 23 0 "[    .    1    .    2    ]" 1 
       128 1  6 ALA MB   1 20 CYS HB3 5.000 . 6.000 3.288 2.691 3.820     .  0 0 "[    .    1    .    2    ]" 1 
       129 1 20 CYS H    1 21 ARG H   5.000 . 5.000 3.371 3.103 4.473     .  0 0 "[    .    1    .    2    ]" 1 
       130 1 25 CYS HA   1 26 ARG H   3.500 . 3.500 2.162 2.046 2.265     .  0 0 "[    .    1    .    2    ]" 1 
       131 1 25 CYS HA   1 37 THR H   5.000 . 5.000 2.879 2.247 3.312     .  0 0 "[    .    1    .    2    ]" 1 
       132 1 25 CYS HB3  1 26 ARG H   5.000 . 5.000 3.378 2.842 4.420     .  0 0 "[    .    1    .    2    ]" 1 
       133 1 25 CYS HB2  1 26 ARG H   5.000 . 5.000 4.041 3.428 4.436     .  0 0 "[    .    1    .    2    ]" 1 
       134 1 27 CYS HB2  1 28 SER H   3.500 . 3.500 3.413 2.705 3.548 0.048 14 0 "[    .    1    .    2    ]" 1 
       135 1 27 CYS HB3  1 28 SER H   2.500 . 2.500 2.237 1.776 2.366     .  0 0 "[    .    1    .    2    ]" 1 
       136 1 34 CYS HB2  1 35 GLU H   5.000 . 5.000 3.553 3.358 3.699     .  0 0 "[    .    1    .    2    ]" 1 
       137 1 34 CYS HB3  1 35 GLU H   3.500 . 3.500 2.370 2.165 2.632     .  0 0 "[    .    1    .    2    ]" 1 
       138 1 19 CYS HB2  1 36 CYS HA  5.000 . 5.000 4.681 4.123 5.112 0.112 23 0 "[    .    1    .    2    ]" 1 
       139 1 19 CYS HB2  1 36 CYS HB2 5.000 . 5.000 5.072 4.857 5.254 0.254 15 0 "[    .    1    .    2    ]" 1 
       140 1 26 ARG H    1 36 CYS HA  5.000 . 5.000 3.435 2.996 3.843     .  0 0 "[    .    1    .    2    ]" 1 
       141 1 36 CYS HB2  1 37 THR H   5.000 . 5.000 4.004 3.586 4.292     .  0 0 "[    .    1    .    2    ]" 1 
       142 1 36 CYS HB3  1 37 THR H   5.000 . 5.000 3.102 2.274 4.065     .  0 0 "[    .    1    .    2    ]" 1 
       143 1  9 TYR HA   1 36 CYS H   5.000 . 5.000 2.468 2.073 3.158     .  0 0 "[    .    1    .    2    ]" 1 
       144 1 11 LYS HA   1 36 CYS H   5.000 . 5.000 4.244 4.004 4.480     .  0 0 "[    .    1    .    2    ]" 1 
       145 1  4 CYS HB2  1 20 CYS HB3 5.000 . 5.000 3.971 3.840 4.115     .  0 0 "[    .    1    .    2    ]" 1 
       146 1  4 CYS HB2  1  5 ILE H   2.500 . 2.500 1.966 1.683 2.087     .  0 0 "[    .    1    .    2    ]" 1 
       147 1  4 CYS HB3  1  5 ILE H   3.500 . 3.500 3.446 2.888 3.518 0.018  2 0 "[    .    1    .    2    ]" 1 
       148 1  3 ASN H    1  4 CYS H   2.500 . 2.500 2.535 1.994 2.697 0.197 19 0 "[    .    1    .    2    ]" 1 
       149 1  4 CYS H    1 17 THR MG  5.000 . 6.000 3.565 2.425 4.255     .  0 0 "[    .    1    .    2    ]" 1 
       150 1  1 GLU HA   1  2 ASP H   3.500 . 3.500 2.550 2.090 3.573 0.073  6 0 "[    .    1    .    2    ]" 1 
       151 1  1 GLU HB2  1  2 ASP H   5.000 . 5.000 3.906 2.125 4.507     .  0 0 "[    .    1    .    2    ]" 1 
       152 1  1 GLU HB3  1  2 ASP H   5.000 . 5.000 3.410 2.019 4.548     .  0 0 "[    .    1    .    2    ]" 1 
       153 1 35 GLU HA   1 36 CYS H   3.500 . 3.500 2.443 2.337 2.649     .  0 0 "[    .    1    .    2    ]" 1 
       154 1 35 GLU HB2  1 36 CYS H   2.500 . 2.500 2.731 2.568 2.858 0.358 15 0 "[    .    1    .    2    ]" 1 
       155 1 35 GLU HB3  1 36 CYS H   5.000 . 5.000 2.127 1.908 2.888     .  0 0 "[    .    1    .    2    ]" 1 
       156 1 26 ARG H    1 35 GLU H   3.500 . 3.500 3.636 3.576 3.751 0.251  9 0 "[    .    1    .    2    ]" 1 
       157 1 27 CYS HA   1 35 GLU H   3.500 . 3.500 1.899 1.754 2.045     .  0 0 "[    .    1    .    2    ]" 1 
       158 1  9 TYR HA   1 35 GLU HA  5.000 . 5.000 4.435 4.075 5.129 0.129 14 0 "[    .    1    .    2    ]" 1 
       159 1  7 GLU HA   1 36 CYS HB2 5.000 . 5.000 5.288 5.020 5.430 0.430 16 0 "[    .    1    .    2    ]" 1 
       160 1  7 GLU HA   1 36 CYS HB3 5.000 . 5.000 5.135 4.273 5.359 0.359 22 0 "[    .    1    .    2    ]" 1 
       161 1  7 GLU HB2  1  8 ASP H   5.000 . 5.000 3.649 2.246 4.202     .  0 0 "[    .    1    .    2    ]" 1 
       162 1  7 GLU HB2  1 10 GLY HA2 5.000 . 5.000 3.433 2.728 4.284     .  0 0 "[    .    1    .    2    ]" 1 
       163 1  7 GLU HB3  1  8 ASP H   5.000 . 5.000 2.753 2.283 3.750     .  0 0 "[    .    1    .    2    ]" 1 
       164 1  7 GLU HB3  1 10 GLY HA2 5.000 . 5.000 3.572 2.876 4.979     .  0 0 "[    .    1    .    2    ]" 1 
       165 1  5 ILE MG   1  7 GLU H   5.000 . 6.000 2.294 2.095 2.440     .  0 0 "[    .    1    .    2    ]" 1 
       166 1 10 GLY HA2  1 11 LYS H   2.500 . 2.500 2.195 1.979 2.591 0.091  8 0 "[    .    1    .    2    ]" 1 
       167 1 10 GLY H    1 36 CYS H   3.500 . 3.500 2.815 2.455 3.591 0.091 23 0 "[    .    1    .    2    ]" 1 
       168 1 10 GLY H    1 36 CYS HB2 3.500 . 3.500 2.073 1.531 3.521 0.021 14 0 "[    .    1    .    2    ]" 1 
       169 1 10 GLY H    1 36 CYS HB3 5.000 . 5.000 2.695 1.742 3.325     .  0 0 "[    .    1    .    2    ]" 1 
       170 1  7 GLU HB2  1 10 GLY H   5.000 . 5.000 3.155 2.232 4.141     .  0 0 "[    .    1    .    2    ]" 1 
       171 1  7 GLU HB3  1 10 GLY H   5.000 . 5.000 3.204 2.514 3.838     .  0 0 "[    .    1    .    2    ]" 1 
       172 1  7 GLU QG   1 10 GLY H   5.000 . 6.000 4.744 3.725 5.414     .  0 0 "[    .    1    .    2    ]" 1 
       173 1  5 ILE MG   1 10 GLY H   5.000 . 6.000 3.422 3.128 3.858     .  0 0 "[    .    1    .    2    ]" 1 
       174 1 10 GLY H    1 11 LYS H   5.000 . 5.000 4.476 4.384 4.593     .  0 0 "[    .    1    .    2    ]" 1 
       175 1 15 GLY HA2  1 16 GLY H   3.500 . 3.500 2.563 2.360 3.515 0.015 16 0 "[    .    1    .    2    ]" 1 
       176 1 15 GLY HA3  1 16 GLY H   3.500 . 3.500 3.443 2.755 3.536 0.036 22 0 "[    .    1    .    2    ]" 1 
       177 1 15 GLY H    1 16 GLY H   2.500 . 2.500 2.430 2.293 2.560 0.060 11 0 "[    .    1    .    2    ]" 1 
       178 1 13 THR HA   1 16 GLY HA3 5.000 . 5.000 4.768 4.127 5.052 0.052 11 0 "[    .    1    .    2    ]" 1 
       179 1 16 GLY H    1 17 THR H   5.000 . 5.000 4.211 4.123 4.333     .  0 0 "[    .    1    .    2    ]" 1 
       180 1 22 GLY H    1 23 ARG H   2.500 . 2.500 2.552 2.128 2.702 0.202 10 0 "[    .    1    .    2    ]" 1 
       181 1 27 CYS HB3  1 31 GLY HA2 3.500 . 3.500 3.250 2.099 3.517 0.017 22 0 "[    .    1    .    2    ]" 1 
       182 1 27 CYS HB2  1 31 GLY HA2 3.500 . 3.500 3.189 2.178 3.506 0.006  7 0 "[    .    1    .    2    ]" 1 
       183 1 27 CYS HB3  1 31 GLY HA3 5.000 . 5.000 4.647 3.531 4.939     .  0 0 "[    .    1    .    2    ]" 1 
       184 1 27 CYS HB2  1 31 GLY HA3 5.000 . 5.000 4.702 3.430 5.010 0.010 17 0 "[    .    1    .    2    ]" 1 
       185 1 31 GLY HA2  1 32 THR H   3.500 . 3.500 3.427 2.467 3.534 0.034 23 0 "[    .    1    .    2    ]" 1 
       186 1 31 GLY HA3  1 32 THR H   3.500 . 3.500 2.867 2.661 3.534 0.034 20 0 "[    .    1    .    2    ]" 1 
       187 1 31 GLY H    1 32 THR H   2.500 . 2.500 2.574 2.452 2.902 0.402 21 0 "[    .    1    .    2    ]" 1 
       188 1 30 ILE HA   1 31 GLY H   3.500 . 3.500 3.491 1.997 3.571 0.071 15 0 "[    .    1    .    2    ]" 1 
       189 1 30 ILE HB   1 31 GLY H   5.000 . 5.000 3.144 2.217 4.276     .  0 0 "[    .    1    .    2    ]" 1 
       190 1 30 ILE H    1 31 GLY H   2.500 . 2.500 2.606 2.413 3.006 0.506 21 1 "[    .    1    .    2+   ]" 1 
       191 1  5 ILE MG   1 36 CYS HB3 3.500 . 4.500 3.732 3.570 3.812     .  0 0 "[    .    1    .    2    ]" 1 
       192 1  5 ILE MG   1 36 CYS HB2 3.500 . 4.500 2.874 2.221 3.461     .  0 0 "[    .    1    .    2    ]" 1 
       193 1  5 ILE HA   1 17 THR HB  5.000 . 5.000 5.139 5.084 5.219 0.219  2 0 "[    .    1    .    2    ]" 1 
       194 1  5 ILE HA   1 17 THR MG  5.000 . 6.000 4.062 3.866 4.254     .  0 0 "[    .    1    .    2    ]" 1 
       195 1  5 ILE HB   1  6 ALA H   5.000 . 5.000 4.416 4.322 4.498     .  0 0 "[    .    1    .    2    ]" 1 
       196 1 11 LYS HB2  1 12 CYS H   3.500 . 3.500 3.576 2.970 3.793 0.293 10 0 "[    .    1    .    2    ]" 1 
       197 1 11 LYS HB3  1 12 CYS H   3.500 . 3.500 3.325 2.853 3.725 0.225 16 0 "[    .    1    .    2    ]" 1 
       198 1 18 LYS HB2  1 19 CYS H   2.500 . 2.500 2.695 2.654 2.734 0.234  6 0 "[    .    1    .    2    ]" 1 
       199 1 18 LYS HB3  1 19 CYS H   2.500 . 2.500 2.040 1.925 2.220     .  0 0 "[    .    1    .    2    ]" 1 
       200 1 29 MET HA   1 30 ILE H   3.500 . 3.500 3.449 3.260 3.532 0.032 19 0 "[    .    1    .    2    ]" 1 
       201 1 29 MET HB2  1 30 ILE H   3.500 . 3.500 3.211 2.629 3.635 0.135 17 0 "[    .    1    .    2    ]" 1 
       202 1 29 MET HB3  1 30 ILE H   3.500 . 3.500 3.495 2.383 3.726 0.226 16 0 "[    .    1    .    2    ]" 1 
       203 1 29 MET H    1 30 ILE H   2.500 . 2.500 2.617 2.512 2.665 0.165 15 0 "[    .    1    .    2    ]" 1 
       204 1 24 PRO HA   1 25 CYS H   2.500 . 2.500 2.366 2.149 2.563 0.063 15 0 "[    .    1    .    2    ]" 1 
       205 1 24 PRO HB2  1 25 CYS H   3.500 . 3.500 2.575 2.172 3.409     .  0 0 "[    .    1    .    2    ]" 1 
       206 1 24 PRO HB3  1 25 CYS H   3.500 . 3.500 3.360 2.509 3.546 0.046 12 0 "[    .    1    .    2    ]" 1 
       207 1 38 PRO HA   1 39 ARG H   3.500 . 3.500 2.593 2.084 3.583 0.083  6 0 "[    .    1    .    2    ]" 1 
       208 1 38 PRO HB2  1 39 ARG H   5.000 . 5.000 3.255 2.104 4.484     .  0 0 "[    .    1    .    2    ]" 1 
       209 1 38 PRO HB3  1 39 ARG H   5.000 . 5.000 3.844 2.925 4.708     .  0 0 "[    .    1    .    2    ]" 1 
       210 1 28 SER HA   1 34 CYS HA  5.000 . 5.000 4.801 4.497 5.011 0.011  7 0 "[    .    1    .    2    ]" 1 
       211 1 28 SER HB2  1 33 ASN HB2 5.000 . 5.000 4.291 3.375 5.030 0.030  8 0 "[    .    1    .    2    ]" 1 
       212 1 28 SER HB2  1 33 ASN HB3 5.000 . 5.000 4.521 3.356 5.073 0.073 22 0 "[    .    1    .    2    ]" 1 
       213 1 28 SER HB2  1 29 MET H   3.500 . 3.500 3.464 3.370 3.505 0.005 12 0 "[    .    1    .    2    ]" 1 
       214 1 28 SER HB3  1 33 ASN HB2 5.000 . 5.000 4.460 4.033 5.117 0.117  6 0 "[    .    1    .    2    ]" 1 
       215 1 28 SER HB3  1 33 ASN HB3 5.000 . 5.000 4.904 3.612 5.113 0.113 11 0 "[    .    1    .    2    ]" 1 
       216 1 28 SER HB3  1 29 MET H   2.500 . 2.500 2.424 2.083 2.626 0.126 21 0 "[    .    1    .    2    ]" 1 
       217 1  5 ILE MD   1 13 THR H   5.000 . 6.000 3.367 3.128 3.761     .  0 0 "[    .    1    .    2    ]" 1 
       218 1 17 THR HB   1 18 LYS H   3.500 . 3.500 3.554 3.530 3.584 0.084  6 0 "[    .    1    .    2    ]" 1 
       219 1  4 CYS HA   1 17 THR MG  2.500 . 3.500 2.049 1.993 2.123     .  0 0 "[    .    1    .    2    ]" 1 
       220 1  4 CYS HB2  1 17 THR MG  3.500 . 4.500 3.642 3.522 3.804     .  0 0 "[    .    1    .    2    ]" 1 
       221 1  4 CYS HB3  1 17 THR MG  3.500 . 4.500 3.898 3.840 3.935     .  0 0 "[    .    1    .    2    ]" 1 
       222 1  5 ILE H    1 17 THR MG  2.500 . 3.500 2.886 2.843 2.948     .  0 0 "[    .    1    .    2    ]" 1 
       223 1 17 THR H    1 18 LYS H   5.000 . 5.000 4.557 4.501 4.632     .  0 0 "[    .    1    .    2    ]" 1 
       224 1 32 THR H    1 33 ASN H   5.000 . 5.000 4.315 1.536 4.606     .  0 0 "[    .    1    .    2    ]" 1 
       225 1 14 TRP QB   1 15 GLY H   3.500 . 4.500 3.650 3.409 3.952     .  0 0 "[    .    1    .    2    ]" 1 
       226 1 14 TRP HD1  1 25 CYS HB3 4.500 . 4.500 3.659 2.850 4.540 0.040 15 0 "[    .    1    .    2    ]" 1 
       227 1 14 TRP HD1  1 25 CYS HB2 4.500 . 4.500 4.093 3.138 4.740 0.240 20 0 "[    .    1    .    2    ]" 1 
       228 1  9 TYR HB3  1 35 GLU QG  5.000 . 6.000 4.591 4.003 5.371     .  0 0 "[    .    1    .    2    ]" 1 
       229 1  9 TYR HB3  1 10 GLY H   5.000 . 5.000 4.542 4.437 4.593     .  0 0 "[    .    1    .    2    ]" 1 
       230 1  9 TYR HB2  1 10 GLY H   5.000 . 5.000 4.291 4.128 4.395     .  0 0 "[    .    1    .    2    ]" 1 
       231 1  8 ASP HB3  1  9 TYR QD  3.500 . 5.500 3.958 2.846 5.089     .  0 0 "[    .    1    .    2    ]" 1 
       232 1  8 ASP HB2  1  9 TYR QD  3.500 . 5.500 3.661 2.821 5.162     .  0 0 "[    .    1    .    2    ]" 1 
       233 1  9 TYR QD   1 35 GLU HB2 5.000 . 7.000 3.103 2.186 4.619     .  0 0 "[    .    1    .    2    ]" 1 
       234 1  9 TYR QD   1 35 GLU HB3 5.000 . 7.000 3.846 2.874 4.651     .  0 0 "[    .    1    .    2    ]" 1 
       235 1  9 TYR QD   1 35 GLU QG  5.000 . 8.000 4.580 3.824 5.776     .  0 0 "[    .    1    .    2    ]" 1 
       236 1  9 TYR QD   1 37 THR MG  5.000 . 8.000 5.146 2.853 6.203     .  0 0 "[    .    1    .    2    ]" 1 
       237 1  9 TYR QD   1 37 THR HA  5.000 . 7.000 4.556 3.911 6.431     .  0 0 "[    .    1    .    2    ]" 1 
       238 1  8 ASP HB3  1  9 TYR QE  5.000 . 7.000 4.415 3.317 5.453     .  0 0 "[    .    1    .    2    ]" 1 
       239 1  8 ASP HB2  1  9 TYR QE  5.000 . 7.000 4.516 3.115 5.877     .  0 0 "[    .    1    .    2    ]" 1 
       240 1  9 TYR QE   1 38 PRO HB2 5.000 . 7.000 5.714 4.195 6.541     .  0 0 "[    .    1    .    2    ]" 1 
       241 1  9 TYR QE   1 38 PRO HB3 5.000 . 7.000 5.335 3.643 6.485     .  0 0 "[    .    1    .    2    ]" 1 
       242 1  9 TYR QE   1 38 PRO HD2 5.000 . 7.000 3.967 3.015 5.781     .  0 0 "[    .    1    .    2    ]" 1 
       243 1  9 TYR QE   1 38 PRO HD3 5.000 . 7.000 3.743 2.949 6.189     .  0 0 "[    .    1    .    2    ]" 1 
       244 1  9 TYR QE   1 38 PRO HG2 4.500 . 6.500 4.368 2.654 6.081     .  0 0 "[    .    1    .    2    ]" 1 
       245 1  9 TYR QE   1 38 PRO HG3 4.500 . 6.500 3.943 2.848 6.190     .  0 0 "[    .    1    .    2    ]" 1 
       246 1  9 TYR QE   1 37 THR MG  5.000 . 8.000 4.553 2.524 6.132     .  0 0 "[    .    1    .    2    ]" 1 
       247 1  9 TYR QE   1 37 THR HA  5.000 . 7.000 4.129 3.394 6.076     .  0 0 "[    .    1    .    2    ]" 1 
       248 1  9 TYR H    1 10 GLY H   3.500 . 3.500 2.760 2.093 2.987     .  0 0 "[    .    1    .    2    ]" 1 
       249 1 39 ARG HA   1 40 LEU H   3.500 . 3.500 2.520 2.025 3.577 0.077  7 0 "[    .    1    .    2    ]" 1 
       250 1 40 LEU HA   1 41 ILE H   3.500 . 3.500 2.675 2.106 3.575 0.075 12 0 "[    .    1    .    2    ]" 1 
       251 1 42 MET HA   1 43 GLU H   3.500 . 3.500 2.387 2.082 3.561 0.061 13 0 "[    .    1    .    2    ]" 1 
       252 1 44 GLY QA   1 45 LEU H   3.500 . 4.500 2.254 2.103 2.484     .  0 0 "[    .    1    .    2    ]" 1 
       253 1 45 LEU HA   1 46 SER H   3.500 . 3.500 2.633 2.077 3.578 0.078 17 0 "[    .    1    .    2    ]" 1 
       254 1 46 SER HA   1 47 PHE H   3.500 . 3.500 2.511 2.067 3.572 0.072 12 0 "[    .    1    .    2    ]" 1 
       255 1 47 PHE HA   1 48 ALA H   3.500 . 3.500 2.677 2.106 3.580 0.080 19 0 "[    .    1    .    2    ]" 1 
       256 1 39 ARG HB2  1 40 LEU H   5.000 . 5.000 3.831 1.970 4.607     .  0 0 "[    .    1    .    2    ]" 1 
       257 1 40 LEU HB2  1 41 ILE H   5.000 . 5.000 3.507 2.053 4.562     .  0 0 "[    .    1    .    2    ]" 1 
       258 1 41 ILE HB   1 42 MET H   5.000 . 5.000 4.071 3.189 4.501     .  0 0 "[    .    1    .    2    ]" 1 
       259 1 42 MET HB2  1 43 GLU H   5.000 . 5.000 3.784 2.132 4.616     .  0 0 "[    .    1    .    2    ]" 1 
       260 1 43 GLU HB2  1 44 GLY H   4.000 . 4.000 3.892 2.683 4.169 0.169 12 0 "[    .    1    .    2    ]" 1 
       261 1 45 LEU HB2  1 46 SER H   5.000 . 5.000 3.919 2.170 4.619     .  0 0 "[    .    1    .    2    ]" 1 
       262 1 46 SER HB2  1 47 PHE H   5.000 . 5.000 3.849 2.153 4.657     .  0 0 "[    .    1    .    2    ]" 1 
       263 1 47 PHE HB2  1 48 ALA H   5.000 . 5.000 3.802 1.995 4.614     .  0 0 "[    .    1    .    2    ]" 1 
       264 1 39 ARG HB3  1 40 LEU H   5.000 . 5.000 3.758 2.005 4.635     .  0 0 "[    .    1    .    2    ]" 1 
       265 1 40 LEU HB3  1 41 ILE H   5.000 . 5.000 3.556 1.948 4.538     .  0 0 "[    .    1    .    2    ]" 1 
       266 1 42 MET HB3  1 43 GLU H   5.000 . 5.000 3.937 1.975 4.553     .  0 0 "[    .    1    .    2    ]" 1 
       267 1 43 GLU HB3  1 44 GLY H   5.000 . 5.000 3.642 2.517 4.358     .  0 0 "[    .    1    .    2    ]" 1 
       268 1 45 LEU HB3  1 46 SER H   5.000 . 5.000 3.537 1.974 4.532     .  0 0 "[    .    1    .    2    ]" 1 
       269 1 46 SER HB3  1 47 PHE H   5.000 . 5.000 3.842 2.015 4.605     .  0 0 "[    .    1    .    2    ]" 1 
       270 1 47 PHE HB3  1 48 ALA H   5.000 . 5.000 3.565 1.978 4.542     .  0 0 "[    .    1    .    2    ]" 1 
    stop_

save_


save_distance_constraint_statistics_2
    _Distance_constraint_stats_list.Sf_category                   distance_constraint_statistics
    _Distance_constraint_stats_list.Constraint_list_ID            2
    _Distance_constraint_stats_list.Constraint_count              9
    _Distance_constraint_stats_list.Viol_count                    133
    _Distance_constraint_stats_list.Viol_total                    371.800
    _Distance_constraint_stats_list.Viol_max                      0.362
    _Distance_constraint_stats_list.Viol_rms                      0.0792
    _Distance_constraint_stats_list.Viol_average_all_restraints   0.0717
    _Distance_constraint_stats_list.Viol_average_violations_only  0.1165
    _Distance_constraint_stats_list.Cutoff_violation_report       0.500
    _Distance_constraint_stats_list.Details                       .

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

       1  5 ILE 3.059 0.177  2 0 "[    .    1    .    2    ]" 
       1 10 GLY 0.921 0.217  8 0 "[    .    1    .    2    ]" 
       1 12 CYS 0.000 0.000  . 0 "[    .    1    .    2    ]" 
       1 13 THR 4.154 0.273 15 0 "[    .    1    .    2    ]" 
       1 17 THR 4.154 0.273 15 0 "[    .    1    .    2    ]" 
       1 18 LYS 3.059 0.177  2 0 "[    .    1    .    2    ]" 
       1 19 CYS 4.442 0.362  2 0 "[    .    1    .    2    ]" 
       1 23 ARG 4.442 0.362  2 0 "[    .    1    .    2    ]" 
       1 24 PRO 0.783 0.163  8 0 "[    .    1    .    2    ]" 
       1 26 ARG 2.132 0.136 18 0 "[    .    1    .    2    ]" 
       1 34 CYS 0.000 0.000  . 0 "[    .    1    .    2    ]" 
       1 35 GLU 2.132 0.136 18 0 "[    .    1    .    2    ]" 
       1 36 CYS 0.921 0.217  8 0 "[    .    1    .    2    ]" 
       1 37 THR 0.783 0.163  8 0 "[    .    1    .    2    ]" 
    stop_

    loop_
       _Distance_constraint_stats.Restraint_ID
       _Distance_constraint_stats.Atom_1_entity_assembly_ID
       _Distance_constraint_stats.Atom_1_comp_index_ID
       _Distance_constraint_stats.Atom_1_comp_ID
       _Distance_constraint_stats.Atom_1_ID
       _Distance_constraint_stats.Atom_2_entity_assembly_ID
       _Distance_constraint_stats.Atom_2_comp_index_ID
       _Distance_constraint_stats.Atom_2_comp_ID
       _Distance_constraint_stats.Atom_2_ID
       _Distance_constraint_stats.Node_1_distance_val
       _Distance_constraint_stats.Node_1_distance_lower_bound_val
       _Distance_constraint_stats.Node_1_distance_upper_bound_val
       _Distance_constraint_stats.Distance_average
       _Distance_constraint_stats.Distance_minimum
       _Distance_constraint_stats.Distance_maximum
       _Distance_constraint_stats.Max_violation
       _Distance_constraint_stats.Max_violation_model_number
       _Distance_constraint_stats.Over_cutoff_violation_count
       _Distance_constraint_stats.Over_cutoff_viol_per_model
       _Distance_constraint_stats.Distance_constraint_stats_ID

       1 1 10 GLY O 1 36 CYS H . . 2.350 2.322 2.004 2.567 0.217  8 0 "[    .    1    .    2    ]" 2 
       2 1 26 ARG O 1 35 GLU H . . 2.350 2.439 2.351 2.486 0.136 18 0 "[    .    1    .    2    ]" 2 
       3 1 26 ARG H 1 35 GLU O . . 2.350 2.046 1.871 2.257     .  0 0 "[    .    1    .    2    ]" 2 
       4 1 24 PRO O 1 37 THR H . . 2.350 2.339 2.055 2.513 0.163  8 0 "[    .    1    .    2    ]" 2 
       5 1 12 CYS H 1 34 CYS O . . 2.350 2.039 1.958 2.141     .  0 0 "[    .    1    .    2    ]" 2 
       6 1 19 CYS O 1 23 ARG H . . 2.350 2.292 2.057 2.458 0.108 10 0 "[    .    1    .    2    ]" 2 
       7 1 19 CYS H 1 23 ARG O . . 2.350 2.520 2.368 2.712 0.362  2 0 "[    .    1    .    2    ]" 2 
       8 1 13 THR H 1 17 THR O . . 2.350 2.523 2.377 2.623 0.273 15 0 "[    .    1    .    2    ]" 2 
       9 1  5 ILE H 1 18 LYS O . . 2.350 2.477 2.429 2.527 0.177  2 0 "[    .    1    .    2    ]" 2 
    stop_

save_



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