NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
448290 |
2ns4   |
7367 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2ns4
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 51
_Distance_constraint_stats_list.Viol_count 112
_Distance_constraint_stats_list.Viol_total 73.746
_Distance_constraint_stats_list.Viol_max 0.164
_Distance_constraint_stats_list.Viol_rms 0.0142
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0036
_Distance_constraint_stats_list.Viol_average_violations_only 0.0329
_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 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 VAL 0.281 0.083 20 0 "[ . 1 . 2]"
1 3 ARG 0.841 0.102 10 0 "[ . 1 . 2]"
1 4 THR 0.151 0.028 6 0 "[ . 1 . 2]"
1 5 ARG 0.421 0.084 10 0 "[ . 1 . 2]"
1 6 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 ARG 0.594 0.072 18 0 "[ . 1 . 2]"
1 9 ARG 0.085 0.043 19 0 "[ . 1 . 2]"
1 10 ILE 0.183 0.045 15 0 "[ . 1 . 2]"
1 11 ARG 0.131 0.036 17 0 "[ . 1 . 2]"
1 12 ILE 1.001 0.164 11 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 1 ARG H1 1 1 ARG QG . . 6.000 3.655 2.404 4.239 . 0 0 "[ . 1 . 2]" 1
2 1 2 VAL H 1 2 VAL HB . . 2.990 2.840 2.350 3.073 0.083 20 0 "[ . 1 . 2]" 1
3 1 3 ARG H 1 3 ARG HA . . 2.830 2.841 2.721 2.908 0.078 19 0 "[ . 1 . 2]" 1
4 1 3 ARG H 1 3 ARG HB2 . . 3.480 2.672 2.042 3.582 0.102 10 0 "[ . 1 . 2]" 1
5 1 3 ARG H 1 3 ARG HB3 . . 3.480 3.032 2.351 3.489 0.009 14 0 "[ . 1 . 2]" 1
6 1 3 ARG H 1 3 ARG HG2 . . 5.250 4.043 1.949 5.134 . 0 0 "[ . 1 . 2]" 1
7 1 3 ARG H 1 3 ARG HG3 . . 5.250 4.033 2.485 4.772 . 0 0 "[ . 1 . 2]" 1
8 1 3 ARG HA 1 3 ARG QG . . 3.930 2.349 1.973 3.340 . 0 0 "[ . 1 . 2]" 1
9 1 4 THR H 1 4 THR HB . . 3.050 2.987 2.410 3.078 0.028 6 0 "[ . 1 . 2]" 1
10 1 5 ARG H 1 5 ARG HB2 . . 3.670 3.277 2.698 3.694 0.024 15 0 "[ . 1 . 2]" 1
11 1 5 ARG H 1 5 ARG HB3 . . 3.670 3.256 2.855 3.754 0.084 10 0 "[ . 1 . 2]" 1
12 1 5 ARG H 1 5 ARG QB . . 3.390 2.836 2.638 3.029 . 0 0 "[ . 1 . 2]" 1
13 1 5 ARG HA 1 5 ARG QB . . 2.670 2.433 2.337 2.523 . 0 0 "[ . 1 . 2]" 1
14 1 5 ARG HA 1 5 ARG HG2 . . 3.640 2.961 2.154 3.675 0.035 3 0 "[ . 1 . 2]" 1
15 1 5 ARG HA 1 5 ARG HG3 . . 3.640 2.766 2.102 3.640 . 0 0 "[ . 1 . 2]" 1
16 1 5 ARG HA 1 5 ARG QG . . 3.180 2.358 2.076 2.843 . 0 0 "[ . 1 . 2]" 1
17 1 6 LYS H 1 6 LYS HA . . 2.590 2.223 2.214 2.233 . 0 0 "[ . 1 . 2]" 1
18 1 6 LYS H 1 6 LYS HB2 . . 4.140 3.222 2.850 3.923 . 0 0 "[ . 1 . 2]" 1
19 1 6 LYS H 1 6 LYS HB3 . . 4.140 3.750 2.800 4.017 . 0 0 "[ . 1 . 2]" 1
20 1 6 LYS H 1 6 LYS QB . . 3.920 2.964 2.721 3.248 . 0 0 "[ . 1 . 2]" 1
21 1 7 GLY H 1 7 GLY HA2 . . 2.710 2.250 2.244 2.259 . 0 0 "[ . 1 . 2]" 1
22 1 8 ARG H 1 8 ARG HB2 . . 3.760 2.854 2.647 3.821 0.061 6 0 "[ . 1 . 2]" 1
23 1 8 ARG H 1 8 ARG HB3 . . 3.760 3.721 2.935 3.832 0.072 18 0 "[ . 1 . 2]" 1
24 1 8 ARG H 1 8 ARG QB . . 3.410 2.711 2.597 3.222 . 0 0 "[ . 1 . 2]" 1
25 1 8 ARG H 1 8 ARG HG2 . . 5.500 3.351 2.160 4.350 . 0 0 "[ . 1 . 2]" 1
26 1 8 ARG H 1 8 ARG HG3 . . 5.500 3.536 2.658 4.258 . 0 0 "[ . 1 . 2]" 1
27 1 8 ARG HA 1 8 ARG HG2 . . 3.890 2.659 2.253 3.566 . 0 0 "[ . 1 . 2]" 1
28 1 8 ARG HA 1 8 ARG HG3 . . 3.890 3.518 2.657 3.935 0.045 6 0 "[ . 1 . 2]" 1
29 1 9 ARG H 1 9 ARG HB2 . . 2.960 2.936 2.798 3.003 0.043 19 0 "[ . 1 . 2]" 1
30 1 9 ARG H 1 9 ARG HB3 . . 2.800 2.382 2.268 2.516 . 0 0 "[ . 1 . 2]" 1
31 1 9 ARG H 1 9 ARG QG . . 5.010 4.049 3.914 4.119 . 0 0 "[ . 1 . 2]" 1
32 1 9 ARG HA 1 9 ARG HB2 . . 3.050 2.435 2.398 2.486 . 0 0 "[ . 1 . 2]" 1
33 1 9 ARG HA 1 9 ARG HG2 . . 4.040 2.802 2.424 3.879 . 0 0 "[ . 1 . 2]" 1
34 1 9 ARG HA 1 9 ARG HG3 . . 4.040 3.466 2.650 3.704 . 0 0 "[ . 1 . 2]" 1
35 1 9 ARG HA 1 9 ARG QG . . 3.870 2.576 2.380 3.130 . 0 0 "[ . 1 . 2]" 1
36 1 10 ILE H 1 10 ILE HB . . 3.330 3.090 2.951 3.375 0.045 15 0 "[ . 1 . 2]" 1
37 1 10 ILE H 1 10 ILE HG12 . . 4.850 3.292 2.073 4.348 . 0 0 "[ . 1 . 2]" 1
38 1 10 ILE H 1 10 ILE HG13 . . 4.850 3.519 2.515 4.132 . 0 0 "[ . 1 . 2]" 1
39 1 10 ILE H 1 10 ILE QG . . 4.480 2.719 2.063 3.272 . 0 0 "[ . 1 . 2]" 1
40 1 10 ILE H 1 10 ILE MD . . 5.630 2.714 1.890 3.733 . 0 0 "[ . 1 . 2]" 1
41 1 10 ILE HA 1 10 ILE HB . . 2.990 2.956 2.822 3.008 0.018 16 0 "[ . 1 . 2]" 1
42 1 11 ARG H 1 11 ARG HB2 . . 2.900 2.749 2.559 2.918 0.018 14 0 "[ . 1 . 2]" 1
43 1 11 ARG H 1 11 ARG HB3 . . 2.900 2.853 2.558 2.936 0.036 17 0 "[ . 1 . 2]" 1
44 1 11 ARG H 1 11 ARG HG2 . . 4.820 4.633 4.405 4.732 . 0 0 "[ . 1 . 2]" 1
45 1 11 ARG H 1 11 ARG HG3 . . 4.820 4.525 4.390 4.710 . 0 0 "[ . 1 . 2]" 1
46 1 11 ARG H 1 11 ARG QG . . 4.490 4.074 4.021 4.126 . 0 0 "[ . 1 . 2]" 1
47 1 12 ILE H 1 12 ILE HB . . 3.240 3.280 3.216 3.399 0.159 11 0 "[ . 1 . 2]" 1
48 1 12 ILE H 1 12 ILE HG12 . . 5.500 4.894 2.145 5.263 . 0 0 "[ . 1 . 2]" 1
49 1 12 ILE H 1 12 ILE HG13 . . 5.500 4.662 3.780 5.287 . 0 0 "[ . 1 . 2]" 1
50 1 12 ILE H 1 12 ILE QG . . 5.070 4.194 2.133 4.480 . 0 0 "[ . 1 . 2]" 1
51 1 12 ILE HA 1 12 ILE HB . . 2.680 2.612 2.555 2.844 0.164 11 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 59
_Distance_constraint_stats_list.Viol_count 212
_Distance_constraint_stats_list.Viol_total 122.397
_Distance_constraint_stats_list.Viol_max 0.180
_Distance_constraint_stats_list.Viol_rms 0.0169
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0052
_Distance_constraint_stats_list.Viol_average_violations_only 0.0289
_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 1 ARG 0.692 0.095 20 0 "[ . 1 . 2]"
1 2 VAL 0.832 0.154 14 0 "[ . 1 . 2]"
1 3 ARG 0.849 0.154 14 0 "[ . 1 . 2]"
1 4 THR 1.818 0.180 18 0 "[ . 1 . 2]"
1 5 ARG 2.109 0.180 18 0 "[ . 1 . 2]"
1 6 LYS 0.625 0.079 6 0 "[ . 1 . 2]"
1 7 GLY 0.114 0.041 10 0 "[ . 1 . 2]"
1 8 ARG 0.695 0.151 6 0 "[ . 1 . 2]"
1 9 ARG 1.024 0.151 6 0 "[ . 1 . 2]"
1 10 ILE 1.244 0.076 19 0 "[ . 1 . 2]"
1 11 ARG 1.069 0.062 20 0 "[ . 1 . 2]"
1 12 ILE 0.154 0.056 11 0 "[ . 1 . 2]"
1 13 PRO 0.263 0.101 11 0 "[ . 1 . 2]"
1 14 PRO 0.751 0.101 11 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 1 ARG H1 1 14 PRO HA . . 3.670 3.362 3.213 3.612 . 0 0 "[ . 1 . 2]" 2
2 1 1 ARG H1 1 14 PRO HB2 . . 5.220 3.899 3.335 4.056 . 0 0 "[ . 1 . 2]" 2
3 1 1 ARG H1 1 14 PRO QG . . 5.120 3.095 2.398 3.296 . 0 0 "[ . 1 . 2]" 2
4 1 1 ARG H1 1 14 PRO HD2 . . 5.500 3.117 2.881 3.198 . 0 0 "[ . 1 . 2]" 2
5 1 1 ARG H1 1 14 PRO HD3 . . 4.110 4.122 3.935 4.190 0.080 18 0 "[ . 1 . 2]" 2
6 1 1 ARG HA 1 2 VAL H . . 2.560 2.438 2.234 2.655 0.095 20 0 "[ . 1 . 2]" 2
7 1 1 ARG QB 1 2 VAL H . . 4.390 3.040 2.300 3.975 . 0 0 "[ . 1 . 2]" 2
8 1 1 ARG QG 1 2 VAL H . . 6.380 3.219 2.018 4.482 . 0 0 "[ . 1 . 2]" 2
9 1 2 VAL H 1 3 ARG H . . 3.980 3.973 3.547 4.134 0.154 14 0 "[ . 1 . 2]" 2
10 1 2 VAL HA 1 3 ARG H . . 2.900 2.266 2.185 3.049 0.149 14 0 "[ . 1 . 2]" 2
11 1 2 VAL MG1 1 3 ARG H . . 5.810 3.545 1.896 4.322 . 0 0 "[ . 1 . 2]" 2
12 1 2 VAL MG2 1 3 ARG H . . 5.810 3.699 2.915 4.337 . 0 0 "[ . 1 . 2]" 2
13 1 2 VAL QG 1 3 ARG H . . 5.210 3.062 1.890 3.341 . 0 0 "[ . 1 . 2]" 2
14 1 3 ARG H 1 4 THR H . . 4.450 4.408 4.279 4.479 0.029 5 0 "[ . 1 . 2]" 2
15 1 3 ARG HA 1 4 THR H . . 2.870 2.813 2.411 2.901 0.031 17 0 "[ . 1 . 2]" 2
16 1 4 THR H 1 5 ARG H . . 4.290 4.331 4.299 4.470 0.180 18 0 "[ . 1 . 2]" 2
17 1 4 THR HA 1 5 ARG H . . 2.520 2.276 2.201 2.607 0.087 18 0 "[ . 1 . 2]" 2
18 1 4 THR HB 1 5 ARG H . . 3.860 3.891 3.860 3.947 0.087 15 0 "[ . 1 . 2]" 2
19 1 4 THR MG 1 5 ARG H . . 5.540 2.466 1.984 2.744 . 0 0 "[ . 1 . 2]" 2
20 1 5 ARG HA 1 6 LYS H . . 2.520 2.437 2.382 2.506 . 0 0 "[ . 1 . 2]" 2
21 1 5 ARG HB2 1 6 LYS H . . 3.980 3.989 3.902 4.059 0.079 6 0 "[ . 1 . 2]" 2
22 1 5 ARG HB3 1 6 LYS H . . 3.980 3.481 2.523 4.011 0.031 15 0 "[ . 1 . 2]" 2
23 1 5 ARG QB 1 6 LYS H . . 3.800 3.230 2.494 3.535 . 0 0 "[ . 1 . 2]" 2
24 1 6 LYS H 1 7 GLY H . . 3.450 2.853 2.749 2.979 . 0 0 "[ . 1 . 2]" 2
25 1 6 LYS HA 1 7 GLY H . . 2.990 2.877 2.705 3.031 0.041 10 0 "[ . 1 . 2]" 2
26 1 6 LYS QB 1 7 GLY H . . 5.320 3.962 3.834 4.136 . 0 0 "[ . 1 . 2]" 2
27 1 7 GLY H 1 8 ARG H . . 3.360 2.714 2.515 2.934 . 0 0 "[ . 1 . 2]" 2
28 1 8 ARG HA 1 9 ARG H . . 2.490 2.487 2.380 2.641 0.151 6 0 "[ . 1 . 2]" 2
29 1 8 ARG HB2 1 9 ARG H . . 3.700 3.558 2.377 3.722 0.022 16 0 "[ . 1 . 2]" 2
30 1 8 ARG HB3 1 9 ARG H . . 3.700 2.698 2.438 3.823 0.123 6 0 "[ . 1 . 2]" 2
31 1 8 ARG QB 1 9 ARG H . . 3.220 2.496 2.355 2.764 . 0 0 "[ . 1 . 2]" 2
32 1 9 ARG H 1 10 ILE H . . 4.570 4.537 4.477 4.611 0.041 7 0 "[ . 1 . 2]" 2
33 1 9 ARG HA 1 10 ILE H . . 2.560 2.297 2.256 2.359 . 0 0 "[ . 1 . 2]" 2
34 1 9 ARG HB2 1 10 ILE H . . 4.110 4.099 4.010 4.186 0.076 19 0 "[ . 1 . 2]" 2
35 1 9 ARG HB3 1 10 ILE H . . 4.290 4.183 3.984 4.320 0.030 20 0 "[ . 1 . 2]" 2
36 1 9 ARG HG2 1 10 ILE H . . 5.500 2.612 1.955 4.368 . 0 0 "[ . 1 . 2]" 2
37 1 9 ARG HG3 1 10 ILE H . . 5.500 3.693 2.155 4.185 . 0 0 "[ . 1 . 2]" 2
38 1 9 ARG QD 1 10 ILE MD . . 6.010 3.951 3.251 4.391 . 0 0 "[ . 1 . 2]" 2
39 1 10 ILE H 1 11 ARG H . . 4.380 4.409 4.357 4.434 0.054 12 0 "[ . 1 . 2]" 2
40 1 10 ILE HA 1 11 ARG H . . 2.490 2.412 2.258 2.552 0.062 20 0 "[ . 1 . 2]" 2
41 1 10 ILE HB 1 11 ARG H . . 3.360 3.357 3.251 3.400 0.040 17 0 "[ . 1 . 2]" 2
42 1 10 ILE MG 1 11 ARG H . . 5.630 2.175 1.877 2.953 . 0 0 "[ . 1 . 2]" 2
43 1 10 ILE QG 1 11 ARG H . . 6.380 4.517 4.176 4.765 . 0 0 "[ . 1 . 2]" 2
44 1 10 ILE MD 1 11 ARG H . . 6.530 4.302 3.808 4.708 . 0 0 "[ . 1 . 2]" 2
45 1 11 ARG HA 1 12 ILE H . . 2.830 2.308 2.282 2.415 . 0 0 "[ . 1 . 2]" 2
46 1 11 ARG HB2 1 12 ILE H . . 4.350 4.327 4.152 4.406 0.056 11 0 "[ . 1 . 2]" 2
47 1 11 ARG HB3 1 12 ILE H . . 4.350 3.802 3.548 3.980 . 0 0 "[ . 1 . 2]" 2
48 1 11 ARG QB 1 12 ILE H . . 3.960 3.567 3.359 3.663 . 0 0 "[ . 1 . 2]" 2
49 1 11 ARG HG2 1 12 ILE H . . 5.500 2.693 1.957 3.687 . 0 0 "[ . 1 . 2]" 2
50 1 11 ARG HG3 1 12 ILE H . . 5.500 3.142 2.195 3.616 . 0 0 "[ . 1 . 2]" 2
51 1 11 ARG QG 1 12 ILE H . . 5.020 2.417 1.941 2.706 . 0 0 "[ . 1 . 2]" 2
52 1 12 ILE HA 1 13 PRO HD3 . . 2.740 2.416 1.966 2.676 . 0 0 "[ . 1 . 2]" 2
53 1 12 ILE HA 1 13 PRO HD2 . . 3.110 2.121 2.048 2.372 . 0 0 "[ . 1 . 2]" 2
54 1 12 ILE MG 1 13 PRO HD3 . . 5.660 4.442 4.070 4.537 . 0 0 "[ . 1 . 2]" 2
55 1 12 ILE MG 1 13 PRO HD2 . . 6.500 4.385 3.332 4.667 . 0 0 "[ . 1 . 2]" 2
56 1 13 PRO HA 1 14 PRO HD2 . . 3.050 2.131 2.104 2.216 . 0 0 "[ . 1 . 2]" 2
57 1 13 PRO HA 1 14 PRO HD3 . . 3.020 2.092 2.018 2.113 . 0 0 "[ . 1 . 2]" 2
58 1 13 PRO HB3 1 14 PRO HD2 . . 4.630 4.630 4.596 4.731 0.101 11 0 "[ . 1 . 2]" 2
59 1 13 PRO HB3 1 14 PRO HD3 . . 5.340 3.988 3.912 4.068 . 0 0 "[ . 1 . 2]" 2
stop_
save_
save_distance_constraint_statistics_3
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 3
_Distance_constraint_stats_list.Constraint_count 23
_Distance_constraint_stats_list.Viol_count 73
_Distance_constraint_stats_list.Viol_total 40.873
_Distance_constraint_stats_list.Viol_max 0.210
_Distance_constraint_stats_list.Viol_rms 0.0161
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0044
_Distance_constraint_stats_list.Viol_average_violations_only 0.0280
_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 1 ARG 0.449 0.073 20 0 "[ . 1 . 2]"
1 2 VAL 0.048 0.025 17 0 "[ . 1 . 2]"
1 3 ARG 0.136 0.028 11 0 "[ . 1 . 2]"
1 4 THR 0.719 0.090 15 0 "[ . 1 . 2]"
1 5 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 LYS 0.481 0.083 15 0 "[ . 1 . 2]"
1 7 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 ARG 1.200 0.090 15 0 "[ . 1 . 2]"
1 9 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 ILE 0.124 0.028 11 0 "[ . 1 . 2]"
1 11 ARG 0.227 0.210 20 0 "[ . 1 . 2]"
1 12 ILE 0.492 0.073 20 0 "[ . 1 . 2]"
1 13 PRO 0.210 0.210 20 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 1 ARG H1 1 12 ILE H . . 3.830 3.852 3.825 3.903 0.073 20 0 "[ . 1 . 2]" 3
2 1 1 ARG H1 1 12 ILE MG . . 6.530 4.053 3.551 5.520 . 0 0 "[ . 1 . 2]" 3
3 1 1 ARG H1 1 13 PRO HA . . 4.600 4.004 3.901 4.295 . 0 0 "[ . 1 . 2]" 3
4 1 2 VAL HA 1 11 ARG HA . . 2.870 2.617 2.115 2.876 0.006 11 0 "[ . 1 . 2]" 3
5 1 2 VAL HA 1 12 ILE H . . 3.730 3.373 2.689 3.755 0.025 17 0 "[ . 1 . 2]" 3
6 1 2 VAL MG1 1 11 ARG HA . . 5.910 3.957 2.036 5.001 . 0 0 "[ . 1 . 2]" 3
7 1 2 VAL MG2 1 11 ARG HA . . 5.910 2.850 1.976 4.336 . 0 0 "[ . 1 . 2]" 3
8 1 2 VAL QG 1 11 ARG HA . . 5.510 2.624 1.931 4.010 . 0 0 "[ . 1 . 2]" 3
9 1 3 ARG H 1 10 ILE H . . 4.260 3.965 3.185 4.288 0.028 11 0 "[ . 1 . 2]" 3
10 1 3 ARG H 1 10 ILE HB . . 4.630 4.405 4.002 4.647 0.017 17 0 "[ . 1 . 2]" 3
11 1 3 ARG H 1 10 ILE QG . . 6.380 5.390 4.434 5.740 . 0 0 "[ . 1 . 2]" 3
12 1 3 ARG H 1 11 ARG HA . . 4.170 3.713 2.495 4.177 0.007 12 0 "[ . 1 . 2]" 3
13 1 4 THR HA 1 8 ARG H . . 4.350 4.386 4.352 4.440 0.090 15 0 "[ . 1 . 2]" 3
14 1 4 THR HA 1 9 ARG HA . . 3.240 2.604 2.039 3.139 . 0 0 "[ . 1 . 2]" 3
15 1 4 THR HA 1 10 ILE H . . 3.670 3.137 2.844 3.502 . 0 0 "[ . 1 . 2]" 3
16 1 4 THR MG 1 7 GLY H . . 5.410 3.908 3.271 4.256 . 0 0 "[ . 1 . 2]" 3
17 1 4 THR MG 1 7 GLY HA2 . . 5.380 3.530 3.322 3.820 . 0 0 "[ . 1 . 2]" 3
18 1 4 THR MG 1 8 ARG H . . 6.090 2.999 2.701 3.468 . 0 0 "[ . 1 . 2]" 3
19 1 4 THR MG 1 8 ARG HA . . 6.430 3.948 3.129 4.825 . 0 0 "[ . 1 . 2]" 3
20 1 4 THR MG 1 9 ARG HA . . 5.850 2.559 1.968 4.246 . 0 0 "[ . 1 . 2]" 3
21 1 5 ARG H 1 8 ARG H . . 3.270 2.553 2.200 2.725 . 0 0 "[ . 1 . 2]" 3
22 1 6 LYS HA 1 8 ARG H . . 4.480 4.503 4.461 4.563 0.083 15 0 "[ . 1 . 2]" 3
23 1 11 ARG QG 1 13 PRO HD2 . . 5.540 4.205 3.624 5.750 0.210 20 0 "[ . 1 . 2]" 3
stop_
save_
Contact the webmaster for help, if required. Wednesday, May 29, 2024 9:09:07 AM GMT (wattos1)