NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
387217 |
1ma2   |
5486 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1ma2
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 70
_Distance_constraint_stats_list.Viol_count 143
_Distance_constraint_stats_list.Viol_total 246.199
_Distance_constraint_stats_list.Viol_max 0.406
_Distance_constraint_stats_list.Viol_rms 0.0219
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0037
_Distance_constraint_stats_list.Viol_average_violations_only 0.0555
_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 LYS 1.150 0.165 2 0 "[ . 1 . 2 . 3 ]"
1 2 TRP 2.157 0.165 2 0 "[ . 1 . 2 . 3 ]"
1 3 CYS 1.728 0.180 18 0 "[ . 1 . 2 . 3 ]"
1 4 PHE 1.122 0.129 24 0 "[ . 1 . 2 . 3 ]"
1 5 ARG 1.377 0.220 15 0 "[ . 1 . 2 . 3 ]"
1 6 VAL 0.272 0.110 4 0 "[ . 1 . 2 . 3 ]"
1 7 CYS 0.136 0.110 4 0 "[ . 1 . 2 . 3 ]"
1 8 TYR 0.036 0.036 17 0 "[ . 1 . 2 . 3 ]"
1 9 ARG 0.735 0.406 14 0 "[ . 1 . 2 . 3 ]"
1 10 GLY 0.031 0.031 4 0 "[ . 1 . 2 . 3 ]"
1 11 ILE 0.031 0.031 4 0 "[ . 1 . 2 . 3 ]"
1 12 CYS 0.570 0.160 5 0 "[ . 1 . 2 . 3 ]"
1 13 TYR 0.588 0.160 5 0 "[ . 1 . 2 . 3 ]"
1 14 ARG 0.018 0.018 3 0 "[ . 1 . 2 . 3 ]"
1 15 ARG 1.377 0.368 27 0 "[ . 1 . 2 . 3 ]"
1 16 CYS 1.671 0.180 18 0 "[ . 1 . 2 . 3 ]"
1 17 ARG 1.168 0.282 21 0 "[ . 1 . 2 . 3 ]"
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 LYS HA 1 1 LYS QZ 5.000 . 5.000 3.953 2.000 4.682 . 0 0 "[ . 1 . 2 . 3 ]" 1
2 1 1 LYS QB 1 1 LYS QZ 5.000 . 5.000 2.990 1.875 4.040 . 0 0 "[ . 1 . 2 . 3 ]" 1
3 1 1 LYS HA 1 2 TRP H 3.400 . 3.400 2.933 2.158 3.565 0.165 2 0 "[ . 1 . 2 . 3 ]" 1
4 1 2 TRP HA 1 2 TRP HD1 5.000 . 5.000 3.562 1.900 4.805 . 0 0 "[ . 1 . 2 . 3 ]" 1
5 1 2 TRP HA 1 3 CYS H 3.400 . 3.400 2.711 2.134 3.522 0.122 21 0 "[ . 1 . 2 . 3 ]" 1
6 1 2 TRP H 1 3 CYS H 5.000 . 5.000 3.634 2.059 4.550 . 0 0 "[ . 1 . 2 . 3 ]" 1
7 1 3 CYS HA 1 4 PHE H 3.400 . 3.400 2.654 2.134 3.520 0.120 11 0 "[ . 1 . 2 . 3 ]" 1
8 1 3 CYS QB 1 4 PHE H 5.000 . 5.000 3.205 1.797 3.997 0.003 22 0 "[ . 1 . 2 . 3 ]" 1
9 1 4 PHE HA 1 5 ARG H 3.400 . 3.400 2.686 2.136 3.529 0.129 24 0 "[ . 1 . 2 . 3 ]" 1
10 1 5 ARG HA 1 5 ARG HE 5.000 . 5.000 4.407 1.991 5.220 0.220 15 0 "[ . 1 . 2 . 3 ]" 1
11 1 5 ARG QB 1 5 ARG HE 5.000 . 5.000 3.365 1.978 4.423 . 0 0 "[ . 1 . 2 . 3 ]" 1
12 1 5 ARG H 1 5 ARG QD 5.000 . 5.000 4.101 2.243 4.495 . 0 0 "[ . 1 . 2 . 3 ]" 1
13 1 5 ARG H 1 5 ARG QG 5.000 . 5.000 3.490 1.896 4.465 . 0 0 "[ . 1 . 2 . 3 ]" 1
14 1 5 ARG HA 1 6 VAL H 3.400 . 3.400 2.440 2.138 3.506 0.106 6 0 "[ . 1 . 2 . 3 ]" 1
15 1 5 ARG QG 1 6 VAL H 5.000 . 5.000 3.541 1.939 4.495 . 0 0 "[ . 1 . 2 . 3 ]" 1
16 1 6 VAL HA 1 7 CYS H 3.400 . 3.400 2.429 2.137 3.510 0.110 4 0 "[ . 1 . 2 . 3 ]" 1
17 1 7 CYS H 1 7 CYS QB 3.400 . 3.400 2.495 2.149 3.140 . 0 0 "[ . 1 . 2 . 3 ]" 1
18 1 6 VAL MG1 1 8 TYR QD 5.000 . 5.000 3.026 1.981 3.721 . 0 0 "[ . 1 . 2 . 3 ]" 1
19 1 6 VAL MG1 1 8 TYR QE 5.000 . 5.000 3.058 1.879 3.723 . 0 0 "[ . 1 . 2 . 3 ]" 1
20 1 7 CYS HA 1 8 TYR H 3.400 . 3.400 2.240 2.126 2.640 . 0 0 "[ . 1 . 2 . 3 ]" 1
21 1 7 CYS QB 1 8 TYR H 5.000 . 5.000 3.301 2.137 3.919 . 0 0 "[ . 1 . 2 . 3 ]" 1
22 1 8 TYR QB 1 8 TYR QD 2.800 . 2.800 2.175 2.136 2.244 . 0 0 "[ . 1 . 2 . 3 ]" 1
23 1 8 TYR HA 1 8 TYR QE 5.000 . 5.000 4.292 4.092 4.659 . 0 0 "[ . 1 . 2 . 3 ]" 1
24 1 8 TYR H 1 8 TYR QB 3.400 . 3.400 2.565 2.059 3.042 . 0 0 "[ . 1 . 2 . 3 ]" 1
25 1 8 TYR HA 1 9 ARG H 3.400 . 3.400 2.429 2.123 3.436 0.036 17 0 "[ . 1 . 2 . 3 ]" 1
26 1 9 ARG HA 1 9 ARG HE 5.000 . 5.000 4.419 2.729 5.406 0.406 14 0 "[ . 1 . 2 . 3 ]" 1
27 1 9 ARG QB 1 9 ARG HE 5.000 . 5.000 2.910 1.968 4.223 . 0 0 "[ . 1 . 2 . 3 ]" 1
28 1 9 ARG H 1 9 ARG QD 5.000 . 5.000 3.740 1.920 4.536 . 0 0 "[ . 1 . 2 . 3 ]" 1
29 1 9 ARG H 1 9 ARG QG 5.000 . 5.000 3.128 1.606 4.422 0.194 17 0 "[ . 1 . 2 . 3 ]" 1
30 1 9 ARG HA 1 10 GLY H 5.000 . 5.000 3.234 2.272 3.579 . 0 0 "[ . 1 . 2 . 3 ]" 1
31 1 9 ARG H 1 10 GLY H 5.000 . 5.000 3.747 2.648 4.665 . 0 0 "[ . 1 . 2 . 3 ]" 1
32 1 8 TYR H 1 11 ILE H 5.000 . 5.000 3.521 2.700 4.420 . 0 0 "[ . 1 . 2 . 3 ]" 1
33 1 10 GLY H 1 11 ILE MG 5.000 . 5.000 3.749 2.814 4.280 . 0 0 "[ . 1 . 2 . 3 ]" 1
34 1 10 GLY QA 1 11 ILE H 5.000 . 5.000 2.760 2.551 2.882 . 0 0 "[ . 1 . 2 . 3 ]" 1
35 1 10 GLY H 1 11 ILE H 3.400 . 3.400 2.266 1.769 3.107 0.031 4 0 "[ . 1 . 2 . 3 ]" 1
36 1 11 ILE H 1 11 ILE MD 5.000 . 5.000 3.946 2.003 4.512 . 0 0 "[ . 1 . 2 . 3 ]" 1
37 1 11 ILE H 1 11 ILE QG 5.000 . 5.000 3.843 1.909 4.438 . 0 0 "[ . 1 . 2 . 3 ]" 1
38 1 8 TYR H 1 12 CYS HA 5.000 . 5.000 3.104 1.994 3.872 . 0 0 "[ . 1 . 2 . 3 ]" 1
39 1 11 ILE HA 1 12 CYS H 3.400 . 3.400 2.332 2.145 2.823 . 0 0 "[ . 1 . 2 . 3 ]" 1
40 1 6 VAL H 1 13 TYR H 5.000 . 5.000 3.796 2.263 4.689 . 0 0 "[ . 1 . 2 . 3 ]" 1
41 1 7 CYS HA 1 13 TYR H 5.000 . 5.000 2.992 1.831 3.935 . 0 0 "[ . 1 . 2 . 3 ]" 1
42 1 11 ILE MD 1 13 TYR QD 5.000 . 5.000 2.789 1.809 3.727 . 0 0 "[ . 1 . 2 . 3 ]" 1
43 1 11 ILE MG 1 13 TYR QD 5.000 . 5.000 3.083 1.954 3.784 . 0 0 "[ . 1 . 2 . 3 ]" 1
44 1 11 ILE MD 1 13 TYR QE 5.000 . 5.000 2.731 1.888 3.737 . 0 0 "[ . 1 . 2 . 3 ]" 1
45 1 11 ILE MG 1 13 TYR QE 5.000 . 5.000 2.966 1.833 3.863 . 0 0 "[ . 1 . 2 . 3 ]" 1
46 1 12 CYS H 1 13 TYR HA 5.000 . 5.000 4.923 4.415 5.160 0.160 5 0 "[ . 1 . 2 . 3 ]" 1
47 1 12 CYS HA 1 13 TYR QD 5.000 . 5.000 4.277 3.676 4.503 . 0 0 "[ . 1 . 2 . 3 ]" 1
48 1 12 CYS QB 1 13 TYR H 5.000 . 5.000 3.542 2.584 3.999 . 0 0 "[ . 1 . 2 . 3 ]" 1
49 1 13 TYR HA 1 13 TYR QE 5.000 . 5.000 4.415 4.103 4.555 . 0 0 "[ . 1 . 2 . 3 ]" 1
50 1 13 TYR H 1 13 TYR QD 5.000 . 5.000 3.298 2.490 3.887 . 0 0 "[ . 1 . 2 . 3 ]" 1
51 1 5 ARG QG 1 14 ARG QB 5.000 . 5.000 3.603 2.484 3.997 . 0 0 "[ . 1 . 2 . 3 ]" 1
52 1 13 TYR HA 1 14 ARG H 5.000 . 5.000 2.445 2.151 3.468 . 0 0 "[ . 1 . 2 . 3 ]" 1
53 1 13 TYR QB 1 14 ARG H 5.000 . 5.000 2.829 1.782 3.871 0.018 3 0 "[ . 1 . 2 . 3 ]" 1
54 1 14 ARG H 1 14 ARG QD 5.000 . 5.000 3.788 1.965 4.578 . 0 0 "[ . 1 . 2 . 3 ]" 1
55 1 14 ARG H 1 14 ARG QG 5.000 . 5.000 3.177 1.953 4.392 . 0 0 "[ . 1 . 2 . 3 ]" 1
56 1 5 ARG HA 1 15 ARG H 5.000 . 5.000 4.564 2.862 5.059 0.059 10 0 "[ . 1 . 2 . 3 ]" 1
57 1 14 ARG HA 1 15 ARG H 5.000 . 5.000 2.873 2.115 3.565 . 0 0 "[ . 1 . 2 . 3 ]" 1
58 1 14 ARG QB 1 15 ARG H 5.000 . 5.000 2.918 1.832 4.058 . 0 0 "[ . 1 . 2 . 3 ]" 1
59 1 15 ARG HA 1 15 ARG HE 5.000 . 5.000 4.130 2.223 5.368 0.368 27 0 "[ . 1 . 2 . 3 ]" 1
60 1 15 ARG H 1 15 ARG QD 5.000 . 5.000 3.615 1.989 4.504 . 0 0 "[ . 1 . 2 . 3 ]" 1
61 1 15 ARG H 1 15 ARG QG 5.000 . 5.000 3.505 1.951 4.502 . 0 0 "[ . 1 . 2 . 3 ]" 1
62 1 3 CYS HA 1 16 CYS HA 5.000 . 5.000 3.266 1.844 5.180 0.180 18 0 "[ . 1 . 2 . 3 ]" 1
63 1 15 ARG HA 1 16 CYS H 3.400 . 3.400 2.667 2.133 3.532 0.132 23 0 "[ . 1 . 2 . 3 ]" 1
64 1 2 TRP HE3 1 17 ARG HA 5.000 . 5.000 4.451 2.178 5.061 0.061 5 0 "[ . 1 . 2 . 3 ]" 1
65 1 2 TRP HZ3 1 17 ARG HA 5.000 . 5.000 4.229 2.087 5.024 0.024 9 0 "[ . 1 . 2 . 3 ]" 1
66 1 16 CYS HA 1 17 ARG H 3.400 . 3.400 2.691 2.137 3.523 0.123 20 0 "[ . 1 . 2 . 3 ]" 1
67 1 16 CYS QB 1 17 ARG H 5.000 . 5.000 3.018 1.890 4.028 . 0 0 "[ . 1 . 2 . 3 ]" 1
68 1 17 ARG HA 1 17 ARG HE 5.000 . 5.000 4.372 2.356 5.282 0.282 21 0 "[ . 1 . 2 . 3 ]" 1
69 1 17 ARG QB 1 17 ARG HE 5.000 . 5.000 3.384 1.986 4.435 . 0 0 "[ . 1 . 2 . 3 ]" 1
70 1 17 ARG H 1 17 ARG QD 5.000 . 5.000 3.796 1.957 4.487 . 0 0 "[ . 1 . 2 . 3 ]" 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 8
_Distance_constraint_stats_list.Viol_count 60
_Distance_constraint_stats_list.Viol_total 35.860
_Distance_constraint_stats_list.Viol_max 0.055
_Distance_constraint_stats_list.Viol_rms 0.0105
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0047
_Distance_constraint_stats_list.Viol_average_violations_only 0.0193
_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 6 VAL 0.720 0.055 3 0 "[ . 1 . 2 . 3 ]"
1 8 TYR 0.437 0.050 4 0 "[ . 1 . 2 . 3 ]"
1 11 ILE 0.437 0.050 4 0 "[ . 1 . 2 . 3 ]"
1 13 TYR 0.720 0.055 3 0 "[ . 1 . 2 . 3 ]"
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 6 VAL H 1 13 TYR O 1.800 . 2.500 2.376 1.615 2.555 0.055 3 0 "[ . 1 . 2 . 3 ]" 2
2 1 6 VAL N 1 13 TYR O 2.800 2.400 3.500 3.072 2.526 3.504 0.004 9 0 "[ . 1 . 2 . 3 ]" 2
3 1 8 TYR O 1 11 ILE H 1.800 . 2.500 2.451 1.921 2.550 0.050 4 0 "[ . 1 . 2 . 3 ]" 2
4 1 8 TYR O 1 11 ILE N 2.800 2.400 3.500 3.230 2.825 3.502 0.002 24 0 "[ . 1 . 2 . 3 ]" 2
5 1 8 TYR H 1 11 ILE O 1.800 . 2.500 2.120 1.588 2.528 0.028 9 0 "[ . 1 . 2 . 3 ]" 2
6 1 8 TYR N 1 11 ILE O 2.800 2.400 3.500 2.931 2.524 3.501 0.001 9 0 "[ . 1 . 2 . 3 ]" 2
7 1 6 VAL O 1 13 TYR H 1.800 . 2.500 2.289 1.677 2.546 0.046 9 0 "[ . 1 . 2 . 3 ]" 2
8 1 6 VAL O 1 13 TYR N 2.800 2.400 3.500 3.039 2.503 3.499 . 0 0 "[ . 1 . 2 . 3 ]" 2
stop_
save_
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