NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
605871 |
2n9y   |
25920 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2n9y
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 35
_Distance_constraint_stats_list.Viol_count 202
_Distance_constraint_stats_list.Viol_total 705.465
_Distance_constraint_stats_list.Viol_max 1.257
_Distance_constraint_stats_list.Viol_rms 0.1200
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0457
_Distance_constraint_stats_list.Viol_average_violations_only 0.1663
_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 11 TRP 3.032 0.221 18 0 "[ . 1 . 2 ]"
1 12 TRP 6.333 0.429 18 0 "[ . 1 . 2 ]"
1 16 GLY 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 17 VAL 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 19 GLY 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 20 GLY 8.424 0.249 21 0 "[ . 1 . 2 ]"
1 21 LEU 4.270 0.318 3 0 "[ . 1 . 2 ]"
1 24 LEU 0.805 0.190 13 0 "[ . 1 . 2 ]"
1 37 PHE 4.551 0.294 1 0 "[ . 1 . 2 ]"
1 39 ARG 9.211 1.257 15 7 "[ .* * 1** + * 2-]"
2 9 ILE 3.301 0.429 18 0 "[ . 1 . 2 ]"
2 13 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
2 16 VAL 0.000 0.000 . 0 "[ . 1 . 2 ]"
2 17 MET 8.424 0.249 21 0 "[ . 1 . 2 ]"
2 20 ILE 4.270 0.318 3 0 "[ . 1 . 2 ]"
2 24 GLY 0.805 0.190 13 0 "[ . 1 . 2 ]"
2 28 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
2 31 TRP 4.551 0.294 1 0 "[ . 1 . 2 ]"
2 39 ASP 9.211 1.257 15 7 "[ .* * 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 11 TRP HE1 1 12 TRP HE1 3.000 . 3.500 3.633 3.271 3.721 0.221 18 0 "[ . 1 . 2 ]" 1
2 1 11 TRP H 1 11 TRP HE1 4.000 . 5.000 4.037 3.527 4.211 . 0 0 "[ . 1 . 2 ]" 1
3 1 11 TRP HE1 1 12 TRP H 4.000 . 5.000 4.676 4.582 4.826 . 0 0 "[ . 1 . 2 ]" 1
4 1 12 TRP H 1 12 TRP HE1 4.000 . 5.000 4.299 3.765 4.537 . 0 0 "[ . 1 . 2 ]" 1
5 1 12 TRP HE1 2 9 ILE MD 3.000 . 4.000 2.506 1.907 3.231 . 0 0 "[ . 1 . 2 ]" 1
6 1 12 TRP HE1 2 9 ILE MG 3.000 . 4.000 3.069 2.667 4.330 0.330 20 0 "[ . 1 . 2 ]" 1
7 1 12 TRP HE1 2 9 ILE HG13 4.000 . 5.000 5.055 3.311 5.429 0.429 18 0 "[ . 1 . 2 ]" 1
8 1 12 TRP HE1 2 9 ILE HG12 4.000 . 5.000 4.005 3.746 5.096 0.096 10 0 "[ . 1 . 2 ]" 1
9 1 16 GLY H 2 13 LEU MD1 4.000 . 5.500 2.841 2.221 4.942 . 0 0 "[ . 1 . 2 ]" 1
10 1 16 GLY H 2 16 VAL MG1 4.000 . 5.500 4.130 3.692 5.247 . 0 0 "[ . 1 . 2 ]" 1
11 1 17 VAL H 2 16 VAL MG1 4.000 . 5.500 3.137 2.752 4.972 . 0 0 "[ . 1 . 2 ]" 1
12 1 17 VAL H 2 16 VAL MG2 4.000 . 5.500 4.786 3.719 5.055 . 0 0 "[ . 1 . 2 ]" 1
13 1 19 GLY H 2 17 MET ME 4.000 . 5.500 4.208 2.987 4.544 . 0 0 "[ . 1 . 2 ]" 1
14 1 19 GLY H 2 17 MET HG3 4.000 . 5.000 4.730 4.601 4.876 . 0 0 "[ . 1 . 2 ]" 1
15 1 19 GLY H 2 17 MET HG2 4.000 . 5.000 3.966 3.836 4.125 . 0 0 "[ . 1 . 2 ]" 1
16 1 20 GLY H 2 17 MET ME 3.000 . 3.500 3.261 3.064 3.501 0.001 9 0 "[ . 1 . 2 ]" 1
17 1 20 GLY H 2 17 MET HG3 3.000 . 3.500 3.636 3.579 3.713 0.213 9 0 "[ . 1 . 2 ]" 1
18 1 20 GLY H 2 17 MET HG2 3.000 . 3.500 2.252 2.193 2.353 . 0 0 "[ . 1 . 2 ]" 1
19 1 20 GLY H 2 17 MET HB3 4.000 . 5.000 4.288 4.187 4.361 . 0 0 "[ . 1 . 2 ]" 1
20 1 20 GLY H 2 17 MET HB2 4.000 . 5.000 5.206 5.128 5.249 0.249 21 0 "[ . 1 . 2 ]" 1
21 1 20 GLY H 2 17 MET HA 4.000 . 5.000 3.474 3.304 3.649 . 0 0 "[ . 1 . 2 ]" 1
22 1 20 GLY H 2 20 ILE MG 4.000 . 5.500 4.188 3.388 4.531 . 0 0 "[ . 1 . 2 ]" 1
23 1 21 LEU H 2 20 ILE MG 4.000 . 5.500 2.993 2.749 3.467 . 0 0 "[ . 1 . 2 ]" 1
24 1 21 LEU H 2 20 ILE HG13 4.000 . 5.000 3.600 3.358 5.019 0.019 18 0 "[ . 1 . 2 ]" 1
25 1 21 LEU H 2 20 ILE HG12 4.000 . 5.000 5.167 4.262 5.318 0.318 3 0 "[ . 1 . 2 ]" 1
26 1 16 GLY QA 2 17 MET H 4.000 . 5.000 3.740 3.574 3.930 . 0 0 "[ . 1 . 2 ]" 1
27 1 20 GLY QA 2 17 MET H 4.000 . 5.000 5.050 4.910 5.118 0.118 8 0 "[ . 1 . 2 ]" 1
28 1 24 LEU MD1 2 24 GLY H 4.000 . 5.500 2.928 2.643 3.950 . 0 0 "[ . 1 . 2 ]" 1
29 1 24 LEU HG 2 24 GLY H 4.000 . 5.000 4.752 3.731 5.190 0.190 13 0 "[ . 1 . 2 ]" 1
30 1 37 PHE HA 2 31 TRP HE1 4.000 . 5.000 5.153 4.993 5.294 0.294 1 0 "[ . 1 . 2 ]" 1
31 1 37 PHE QB 2 31 TRP HE1 4.000 . 5.000 5.058 4.942 5.167 0.167 7 0 "[ . 1 . 2 ]" 1
32 1 37 PHE QE 2 28 LEU QB 4.000 . 5.000 3.351 2.673 3.707 . 0 0 "[ . 1 . 2 ]" 1
33 1 37 PHE QE 2 28 LEU MD1 4.000 . 5.000 3.712 3.285 4.638 . 0 0 "[ . 1 . 2 ]" 1
34 1 39 ARG QH2 2 39 ASP OD1 1.900 . 2.700 3.101 2.645 3.957 1.257 15 7 "[ .* * 1** + * 2-]" 1
35 1 39 ARG QH1 2 39 ASP OD2 1.900 . 2.700 2.114 1.567 3.015 0.315 10 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 124
_Distance_constraint_stats_list.Viol_count 241
_Distance_constraint_stats_list.Viol_total 653.674
_Distance_constraint_stats_list.Viol_max 0.461
_Distance_constraint_stats_list.Viol_rms 0.0517
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0120
_Distance_constraint_stats_list.Viol_average_violations_only 0.1292
_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 10 ILE 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 11 TRP 1.370 0.198 1 0 "[ . 1 . 2 ]"
1 12 TRP 2.228 0.198 1 0 "[ . 1 . 2 ]"
1 13 VAL 0.601 0.142 1 0 "[ . 1 . 2 ]"
1 14 LEU 0.003 0.003 20 0 "[ . 1 . 2 ]"
1 15 VAL 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 16 GLY 0.318 0.056 18 0 "[ . 1 . 2 ]"
1 17 VAL 0.003 0.003 20 0 "[ . 1 . 2 ]"
1 18 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 19 GLY 0.061 0.045 20 0 "[ . 1 . 2 ]"
1 20 GLY 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 21 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 22 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 23 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 25 THR 0.051 0.027 1 0 "[ . 1 . 2 ]"
1 26 ILE 1.873 0.148 17 0 "[ . 1 . 2 ]"
1 27 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 28 VAL 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 29 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 30 ALA 1.873 0.148 17 0 "[ . 1 . 2 ]"
1 31 MET 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 32 TRP 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 33 LYS 6.176 0.346 14 0 "[ . 1 . 2 ]"
1 34 VAL 12.642 0.461 11 0 "[ . 1 . 2 ]"
1 35 GLY 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 36 PHE 6.183 0.346 14 0 "[ . 1 . 2 ]"
1 37 PHE 5.695 0.331 7 0 "[ . 1 . 2 ]"
1 38 LYS 6.939 0.461 11 0 "[ . 1 . 2 ]"
2 8 ASP 0.070 0.023 13 0 "[ . 1 . 2 ]"
2 9 ILE 0.000 0.000 . 0 "[ . 1 . 2 ]"
2 10 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
2 11 VAL 0.003 0.003 13 0 "[ . 1 . 2 ]"
2 12 VAL 0.067 0.023 13 0 "[ . 1 . 2 ]"
2 13 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
2 14 LEU 3.814 0.202 12 0 "[ . 1 . 2 ]"
2 15 SER 4.168 0.202 12 0 "[ . 1 . 2 ]"
2 16 VAL 0.000 0.000 . 0 "[ . 1 . 2 ]"
2 17 MET 0.264 0.072 15 0 "[ . 1 . 2 ]"
2 18 GLY 0.000 0.000 . 0 "[ . 1 . 2 ]"
2 19 ALA 0.000 0.000 . 0 "[ . 1 . 2 ]"
2 20 ILE 0.583 0.079 13 0 "[ . 1 . 2 ]"
2 21 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
2 22 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
2 23 ILE 0.000 0.000 . 0 "[ . 1 . 2 ]"
2 24 GLY 0.583 0.079 13 0 "[ . 1 . 2 ]"
2 25 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
2 26 ALA 0.000 0.000 . 0 "[ . 1 . 2 ]"
2 28 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
2 29 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
2 30 ILE 0.000 0.000 . 0 "[ . 1 . 2 ]"
2 31 TRP 0.000 0.000 . 0 "[ . 1 . 2 ]"
2 32 LYS 2.190 0.198 20 0 "[ . 1 . 2 ]"
2 33 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
2 34 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
2 35 ILE 0.000 0.000 . 0 "[ . 1 . 2 ]"
2 36 THR 2.190 0.198 20 0 "[ . 1 . 2 ]"
2 37 ILE 0.000 0.000 . 0 "[ . 1 . 2 ]"
2 38 HIS 0.000 0.000 . 0 "[ . 1 . 2 ]"
2 39 ASP 0.929 0.333 17 0 "[ . 1 . 2 ]"
2 40 ARG 0.000 0.000 . 0 "[ . 1 . 2 ]"
2 41 LYS 0.929 0.333 17 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 25 THR H 1 25 THR HG1 2.500 . 2.900 1.966 1.773 2.114 0.027 1 0 "[ . 1 . 2 ]" 2
2 1 25 THR HG1 1 26 ILE H 4.000 . 5.000 3.899 2.738 4.126 . 0 0 "[ . 1 . 2 ]" 2
3 2 12 VAL H 2 15 SER HG 4.000 . 5.000 4.202 4.135 4.254 . 0 0 "[ . 1 . 2 ]" 2
4 2 13 LEU H 2 15 SER HG 4.000 . 5.000 4.014 3.983 4.045 . 0 0 "[ . 1 . 2 ]" 2
5 2 14 LEU H 2 15 SER HG 3.000 . 3.500 3.674 3.646 3.702 0.202 12 0 "[ . 1 . 2 ]" 2
6 2 15 SER H 2 15 SER HG 2.500 . 2.900 1.783 1.730 1.843 0.070 1 0 "[ . 1 . 2 ]" 2
7 2 15 SER HG 2 16 VAL H 3.000 . 3.500 2.598 2.507 2.667 . 0 0 "[ . 1 . 2 ]" 2
8 2 15 SER HG 2 17 MET H 4.000 . 5.000 4.976 4.816 5.025 0.025 6 0 "[ . 1 . 2 ]" 2
9 1 10 ILE H 1 13 VAL H 4.000 . 6.000 5.214 4.646 5.395 . 0 0 "[ . 1 . 2 ]" 2
10 1 10 ILE H 1 12 TRP H 4.000 . 5.000 4.722 4.160 4.983 . 0 0 "[ . 1 . 2 ]" 2
11 1 11 TRP H 1 12 TRP H 2.500 . 2.900 2.942 2.760 3.098 0.198 1 0 "[ . 1 . 2 ]" 2
12 1 10 ILE H 1 11 TRP H 3.000 . 3.500 2.816 2.681 2.941 . 0 0 "[ . 1 . 2 ]" 2
13 1 11 TRP H 1 13 VAL H 4.000 . 5.000 4.389 4.251 4.504 . 0 0 "[ . 1 . 2 ]" 2
14 1 12 TRP H 1 13 VAL H 2.500 . 2.900 2.927 2.889 3.042 0.142 1 0 "[ . 1 . 2 ]" 2
15 1 13 VAL H 1 14 LEU H 3.000 . 3.500 2.564 2.521 2.659 . 0 0 "[ . 1 . 2 ]" 2
16 1 14 LEU H 1 17 VAL H 4.000 . 5.000 4.906 4.850 5.003 0.003 20 0 "[ . 1 . 2 ]" 2
17 1 14 LEU H 1 15 VAL H 3.000 . 3.500 2.720 2.683 2.845 . 0 0 "[ . 1 . 2 ]" 2
18 1 13 VAL H 1 15 VAL H 4.000 . 5.000 4.059 3.981 4.231 . 0 0 "[ . 1 . 2 ]" 2
19 1 12 TRP H 1 15 VAL H 4.000 . 6.000 4.609 4.560 4.699 . 0 0 "[ . 1 . 2 ]" 2
20 1 15 VAL H 1 17 VAL H 4.000 . 5.000 4.176 4.145 4.233 . 0 0 "[ . 1 . 2 ]" 2
21 1 15 VAL H 1 16 GLY H 3.000 . 3.500 2.748 2.682 2.795 . 0 0 "[ . 1 . 2 ]" 2
22 1 13 VAL H 1 16 GLY H 4.000 . 5.000 4.793 4.725 4.944 . 0 0 "[ . 1 . 2 ]" 2
23 1 12 TRP H 1 16 GLY H 4.000 . 6.000 6.008 5.974 6.056 0.056 18 0 "[ . 1 . 2 ]" 2
24 1 16 GLY H 1 19 GLY H 4.000 . 5.000 4.929 4.851 5.045 0.045 20 0 "[ . 1 . 2 ]" 2
25 1 17 VAL H 1 19 GLY H 4.000 . 5.000 4.242 4.193 4.333 . 0 0 "[ . 1 . 2 ]" 2
26 1 16 GLY H 1 17 VAL H 3.000 . 3.500 2.704 2.678 2.738 . 0 0 "[ . 1 . 2 ]" 2
27 1 17 VAL H 1 18 LEU H 2.500 . 2.900 2.765 2.730 2.833 . 0 0 "[ . 1 . 2 ]" 2
28 1 18 LEU H 1 19 GLY H 2.500 . 2.900 2.733 2.708 2.767 . 0 0 "[ . 1 . 2 ]" 2
29 1 20 GLY H 1 21 LEU H 3.000 . 3.500 2.722 2.694 2.745 . 0 0 "[ . 1 . 2 ]" 2
30 1 20 GLY H 1 22 LEU H 4.000 . 5.000 4.216 4.151 4.331 . 0 0 "[ . 1 . 2 ]" 2
31 1 18 LEU H 1 20 GLY H 4.000 . 5.000 4.309 4.241 4.364 . 0 0 "[ . 1 . 2 ]" 2
32 1 19 GLY H 1 20 GLY H 3.000 . 3.500 2.690 2.670 2.714 . 0 0 "[ . 1 . 2 ]" 2
33 1 19 GLY H 1 21 LEU H 4.000 . 5.000 4.163 4.103 4.219 . 0 0 "[ . 1 . 2 ]" 2
34 1 21 LEU H 1 22 LEU H 2.500 . 2.900 2.723 2.675 2.784 . 0 0 "[ . 1 . 2 ]" 2
35 1 18 LEU H 1 21 LEU H 4.000 . 5.000 4.834 4.779 4.887 . 0 0 "[ . 1 . 2 ]" 2
36 1 19 GLY H 1 22 LEU H 4.000 . 5.000 4.771 4.669 4.891 . 0 0 "[ . 1 . 2 ]" 2
37 1 21 LEU H 1 23 LEU H 4.000 . 6.000 4.277 4.167 4.453 . 0 0 "[ . 1 . 2 ]" 2
38 1 22 LEU H 1 23 LEU H 4.000 . 6.000 2.730 2.662 2.822 . 0 0 "[ . 1 . 2 ]" 2
39 1 25 THR H 1 26 ILE H 4.000 . 5.000 2.809 2.735 2.894 . 0 0 "[ . 1 . 2 ]" 2
40 1 22 LEU H 1 25 THR H 4.000 . 6.000 4.825 4.696 4.893 . 0 0 "[ . 1 . 2 ]" 2
41 1 26 ILE H 1 27 LEU H 4.000 . 6.000 2.773 2.702 2.861 . 0 0 "[ . 1 . 2 ]" 2
42 1 28 VAL H 1 29 LEU H 4.000 . 6.000 2.759 2.710 2.796 . 0 0 "[ . 1 . 2 ]" 2
43 1 28 VAL H 1 30 ALA H 4.000 . 6.000 4.186 4.118 4.238 . 0 0 "[ . 1 . 2 ]" 2
44 1 27 LEU H 1 28 VAL H 4.000 . 6.000 2.722 2.682 2.830 . 0 0 "[ . 1 . 2 ]" 2
45 1 29 LEU H 1 31 MET H 4.000 . 5.000 4.267 4.204 4.343 . 0 0 "[ . 1 . 2 ]" 2
46 1 29 LEU H 1 30 ALA H 3.000 . 3.500 2.695 2.659 2.756 . 0 0 "[ . 1 . 2 ]" 2
47 1 30 ALA H 1 31 MET H 2.500 . 2.900 2.746 2.715 2.785 . 0 0 "[ . 1 . 2 ]" 2
48 1 26 ILE H 1 30 ALA H 4.000 . 6.000 6.089 6.041 6.148 0.148 17 0 "[ . 1 . 2 ]" 2
49 1 31 MET H 1 34 VAL H 4.000 . 5.000 4.835 4.781 4.976 . 0 0 "[ . 1 . 2 ]" 2
50 1 30 ALA H 1 32 TRP H 4.000 . 5.000 4.260 4.176 4.321 . 0 0 "[ . 1 . 2 ]" 2
51 1 32 TRP H 1 34 VAL H 4.000 . 5.000 4.072 3.993 4.224 . 0 0 "[ . 1 . 2 ]" 2
52 1 32 TRP H 1 33 LYS H 3.000 . 3.500 2.719 2.693 2.753 . 0 0 "[ . 1 . 2 ]" 2
53 1 31 MET H 1 32 TRP H 3.000 . 3.500 2.681 2.651 2.713 . 0 0 "[ . 1 . 2 ]" 2
54 1 33 LYS H 1 36 PHE H 4.000 . 5.000 5.294 5.240 5.346 0.346 14 0 "[ . 1 . 2 ]" 2
55 1 30 ALA H 1 33 LYS H 4.000 . 5.000 4.819 4.737 4.861 . 0 0 "[ . 1 . 2 ]" 2
56 1 33 LYS H 1 35 GLY H 4.000 . 5.000 3.911 3.885 3.963 . 0 0 "[ . 1 . 2 ]" 2
57 1 33 LYS H 1 34 VAL H 3.000 . 3.500 2.667 2.591 2.801 . 0 0 "[ . 1 . 2 ]" 2
58 1 34 VAL H 1 35 GLY H 3.000 . 3.500 2.477 2.354 2.513 . 0 0 "[ . 1 . 2 ]" 2
59 1 34 VAL H 1 38 LYS H 4.000 . 6.000 6.330 6.220 6.461 0.461 11 0 "[ . 1 . 2 ]" 2
60 1 32 TRP H 1 35 GLY H 4.000 . 6.000 5.055 4.990 5.187 . 0 0 "[ . 1 . 2 ]" 2
61 1 35 GLY H 1 38 LYS H 4.000 . 5.000 4.353 4.238 4.526 . 0 0 "[ . 1 . 2 ]" 2
62 1 35 GLY H 1 36 PHE H 3.000 . 3.500 2.569 2.547 2.663 . 0 0 "[ . 1 . 2 ]" 2
63 1 36 PHE H 1 38 LYS H 4.000 . 5.000 3.686 3.555 3.808 . 0 0 "[ . 1 . 2 ]" 2
64 1 34 VAL H 1 36 PHE H 3.000 . 3.500 3.465 3.395 3.507 0.007 4 0 "[ . 1 . 2 ]" 2
65 1 35 GLY H 1 37 PHE H 4.000 . 5.000 4.171 4.106 4.263 . 0 0 "[ . 1 . 2 ]" 2
66 1 37 PHE H 1 38 LYS H 3.000 . 3.500 2.389 2.302 2.485 . 0 0 "[ . 1 . 2 ]" 2
67 1 34 VAL H 1 37 PHE H 4.000 . 5.000 5.271 5.212 5.331 0.331 7 0 "[ . 1 . 2 ]" 2
68 1 36 PHE H 1 37 PHE H 3.000 . 3.500 2.744 2.706 2.782 . 0 0 "[ . 1 . 2 ]" 2
69 2 8 ASP H 2 11 VAL H 4.000 . 5.000 4.740 4.363 5.003 0.003 13 0 "[ . 1 . 2 ]" 2
70 2 8 ASP H 2 12 VAL H 4.000 . 5.000 4.867 4.529 5.023 0.023 13 0 "[ . 1 . 2 ]" 2
71 2 10 LEU H 2 11 VAL H 2.500 . 2.900 2.704 2.655 2.810 . 0 0 "[ . 1 . 2 ]" 2
72 2 9 ILE H 2 10 LEU H 2.500 . 2.900 2.823 2.768 2.872 . 0 0 "[ . 1 . 2 ]" 2
73 2 10 LEU H 2 12 VAL H 4.000 . 5.000 4.304 4.173 4.448 . 0 0 "[ . 1 . 2 ]" 2
74 2 11 VAL H 2 12 VAL H 2.500 . 2.900 2.753 2.701 2.839 . 0 0 "[ . 1 . 2 ]" 2
75 2 11 VAL H 2 13 LEU H 4.000 . 5.000 4.198 4.089 4.296 . 0 0 "[ . 1 . 2 ]" 2
76 2 10 LEU H 2 13 LEU H 4.000 . 5.000 4.794 4.633 4.926 . 0 0 "[ . 1 . 2 ]" 2
77 2 13 LEU H 2 14 LEU H 3.000 . 3.500 2.744 2.698 2.775 . 0 0 "[ . 1 . 2 ]" 2
78 2 12 VAL H 2 13 LEU H 3.000 . 3.500 2.671 2.635 2.701 . 0 0 "[ . 1 . 2 ]" 2
79 2 13 LEU H 2 16 VAL H 4.000 . 5.000 4.831 4.775 4.969 . 0 0 "[ . 1 . 2 ]" 2
80 2 12 VAL H 2 14 LEU H 4.000 . 5.000 4.213 4.169 4.255 . 0 0 "[ . 1 . 2 ]" 2
81 2 14 LEU H 2 16 VAL H 4.000 . 5.000 4.158 4.066 4.348 . 0 0 "[ . 1 . 2 ]" 2
82 2 14 LEU H 2 17 MET H 4.000 . 5.000 4.948 4.850 5.072 0.072 15 0 "[ . 1 . 2 ]" 2
83 2 11 VAL H 2 14 LEU H 4.000 . 5.000 4.770 4.731 4.812 . 0 0 "[ . 1 . 2 ]" 2
84 2 14 LEU H 2 15 SER H 3.000 . 3.500 2.629 2.606 2.643 . 0 0 "[ . 1 . 2 ]" 2
85 2 12 VAL H 2 15 SER H 4.000 . 6.000 4.793 4.733 4.844 . 0 0 "[ . 1 . 2 ]" 2
86 2 15 SER H 2 16 VAL H 4.000 . 5.000 2.753 2.700 2.871 . 0 0 "[ . 1 . 2 ]" 2
87 2 15 SER H 2 18 GLY H 4.000 . 5.000 4.762 4.655 4.846 . 0 0 "[ . 1 . 2 ]" 2
88 2 15 SER H 2 17 MET H 4.000 . 5.000 4.299 4.207 4.355 . 0 0 "[ . 1 . 2 ]" 2
89 2 16 VAL H 2 17 MET H 2.500 . 2.900 2.620 2.554 2.650 . 0 0 "[ . 1 . 2 ]" 2
90 2 17 MET H 2 20 ILE H 4.000 . 5.000 4.802 4.717 4.927 . 0 0 "[ . 1 . 2 ]" 2
91 2 17 MET H 2 18 GLY H 2.500 . 2.900 2.711 2.692 2.737 . 0 0 "[ . 1 . 2 ]" 2
92 2 19 ALA H 2 20 ILE H 2.500 . 2.900 2.704 2.678 2.830 . 0 0 "[ . 1 . 2 ]" 2
93 2 18 GLY H 2 19 ALA H 2.500 . 2.900 2.616 2.581 2.678 . 0 0 "[ . 1 . 2 ]" 2
94 2 20 ILE H 2 21 LEU H 2.500 . 2.900 2.647 2.590 2.703 . 0 0 "[ . 1 . 2 ]" 2
95 2 18 GLY H 2 21 LEU H 4.000 . 5.000 4.853 4.593 4.948 . 0 0 "[ . 1 . 2 ]" 2
96 2 21 LEU H 2 22 LEU H 2.500 . 2.900 2.767 2.689 2.850 . 0 0 "[ . 1 . 2 ]" 2
97 2 20 ILE H 2 24 GLY H 4.000 . 6.000 6.019 5.859 6.079 0.079 13 0 "[ . 1 . 2 ]" 2
98 2 23 ILE H 2 24 GLY H 2.500 . 2.900 2.740 2.698 2.792 . 0 0 "[ . 1 . 2 ]" 2
99 2 24 GLY H 2 25 LEU H 2.500 . 2.900 2.616 2.557 2.683 . 0 0 "[ . 1 . 2 ]" 2
100 2 26 ALA H 2 28 LEU H 4.000 . 5.000 4.345 4.277 4.395 . 0 0 "[ . 1 . 2 ]" 2
101 2 25 LEU H 2 26 ALA H 2.500 . 2.900 2.720 2.670 2.755 . 0 0 "[ . 1 . 2 ]" 2
102 2 28 LEU H 2 29 LEU H 3.000 . 3.500 2.641 2.614 2.697 . 0 0 "[ . 1 . 2 ]" 2
103 2 30 ILE H 2 31 TRP H 3.000 . 3.500 2.656 2.607 2.701 . 0 0 "[ . 1 . 2 ]" 2
104 2 28 LEU H 2 31 TRP H 4.000 . 5.000 4.828 4.762 4.969 . 0 0 "[ . 1 . 2 ]" 2
105 2 31 TRP H 2 32 LYS H 4.000 . 5.000 2.721 2.679 2.791 . 0 0 "[ . 1 . 2 ]" 2
106 2 33 LEU H 2 36 THR H 4.000 . 5.000 4.811 4.712 4.922 . 0 0 "[ . 1 . 2 ]" 2
107 2 33 LEU H 2 34 LEU H 2.500 . 2.900 2.724 2.671 2.789 . 0 0 "[ . 1 . 2 ]" 2
108 2 32 LYS H 2 33 LEU H 2.500 . 2.900 2.802 2.754 2.846 . 0 0 "[ . 1 . 2 ]" 2
109 2 34 LEU H 2 37 ILE H 4.000 . 5.000 4.884 4.812 4.956 . 0 0 "[ . 1 . 2 ]" 2
110 2 35 ILE H 2 37 ILE H 4.000 . 5.000 4.323 4.267 4.453 . 0 0 "[ . 1 . 2 ]" 2
111 2 33 LEU H 2 35 ILE H 4.000 . 5.000 4.248 4.156 4.360 . 0 0 "[ . 1 . 2 ]" 2
112 2 35 ILE H 2 36 THR H 4.000 . 5.000 2.668 2.595 2.754 . 0 0 "[ . 1 . 2 ]" 2
113 2 32 LYS H 2 35 ILE H 4.000 . 6.000 4.863 4.811 4.941 . 0 0 "[ . 1 . 2 ]" 2
114 2 34 LEU H 2 35 ILE H 4.000 . 5.000 2.785 2.740 2.864 . 0 0 "[ . 1 . 2 ]" 2
115 2 32 LYS H 2 36 THR H 4.000 . 6.000 6.104 5.997 6.198 0.198 20 0 "[ . 1 . 2 ]" 2
116 2 34 LEU H 2 36 THR H 4.000 . 5.000 4.260 4.178 4.321 . 0 0 "[ . 1 . 2 ]" 2
117 2 36 THR H 2 37 ILE H 3.000 . 3.500 2.876 2.839 2.948 . 0 0 "[ . 1 . 2 ]" 2
118 2 37 ILE H 2 38 HIS H 4.000 . 5.000 2.767 2.713 2.854 . 0 0 "[ . 1 . 2 ]" 2
119 2 36 THR H 2 38 HIS H 4.000 . 5.000 4.333 4.243 4.522 . 0 0 "[ . 1 . 2 ]" 2
120 2 38 HIS H 2 39 ASP H 4.000 . 5.000 2.600 2.417 2.717 . 0 0 "[ . 1 . 2 ]" 2
121 2 38 HIS H 2 40 ARG H 4.000 . 5.000 4.116 3.978 4.258 . 0 0 "[ . 1 . 2 ]" 2
122 2 39 ASP H 2 40 ARG H 3.000 . 3.500 2.639 2.515 2.754 . 0 0 "[ . 1 . 2 ]" 2
123 2 39 ASP H 2 41 LYS H 4.000 . 6.000 4.661 4.040 6.333 0.333 17 0 "[ . 1 . 2 ]" 2
124 2 40 ARG H 2 41 LYS H 4.000 . 5.000 3.023 2.596 4.252 . 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 4
_Distance_constraint_stats_list.Viol_count 54
_Distance_constraint_stats_list.Viol_total 75.730
_Distance_constraint_stats_list.Viol_max 0.196
_Distance_constraint_stats_list.Viol_rms 0.0421
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0429
_Distance_constraint_stats_list.Viol_average_violations_only 0.0668
_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 21 LEU 0.543 0.100 18 0 "[ . 1 . 2 ]"
1 25 THR 0.543 0.100 18 0 "[ . 1 . 2 ]"
2 11 VAL 1.748 0.112 6 0 "[ . 1 . 2 ]"
2 15 SER 1.748 0.112 6 0 "[ . 1 . 2 ]"
2 32 LYS 0.076 0.041 19 0 "[ . 1 . 2 ]"
2 34 LEU 1.238 0.196 20 0 "[ . 1 . 2 ]"
2 36 THR 0.076 0.041 19 0 "[ . 1 . 2 ]"
2 38 HIS 1.238 0.196 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 2 11 VAL O 2 15 SER HG 1.800 . 2.100 2.183 2.124 2.212 0.112 6 0 "[ . 1 . 2 ]" 3
2 2 32 LYS O 2 36 THR HG1 1.800 . 2.100 1.982 1.706 2.141 0.041 19 0 "[ . 1 . 2 ]" 3
3 2 34 LEU O 2 38 HIS HD1 1.800 . 2.100 1.713 1.605 2.296 0.196 20 0 "[ . 1 . 2 ]" 3
4 1 21 LEU O 1 25 THR HG1 1.800 . 2.100 2.059 1.690 2.200 0.100 18 0 "[ . 1 . 2 ]" 3
stop_
save_
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