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 |
|
|
535933 |
2llq   |
18084 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2llq
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 57
_Distance_constraint_stats_list.Viol_count 380
_Distance_constraint_stats_list.Viol_total 738.866
_Distance_constraint_stats_list.Viol_max 1.080
_Distance_constraint_stats_list.Viol_rms 0.1796
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1296
_Distance_constraint_stats_list.Viol_average_violations_only 0.1944
_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 3 GLU 1.679 0.137 5 0 "[ . 1]"
1 4 ILE 0.849 0.097 3 0 "[ . 1]"
1 7 ALA 0.683 0.127 7 0 "[ . 1]"
1 19 ILE 3.496 0.335 9 0 "[ . 1]"
1 24 LEU 6.721 0.534 6 1 "[ .+ 1]"
1 27 VAL 3.782 0.619 3 1 "[ + . 1]"
1 31 LEU 1.975 0.250 2 0 "[ . 1]"
1 43 MET 6.659 0.770 4 3 "[ *+. -1]"
1 44 ILE 3.622 0.358 8 0 "[ . 1]"
1 46 GLU 2.384 0.858 9 2 "[ . +-]"
1 47 ALA 4.140 0.438 1 0 "[ . 1]"
1 55 VAL 5.981 1.080 8 3 "[ .* +-1]"
1 63 MET 2.723 0.618 5 2 "[ + - 1]"
1 64 MET 6.675 0.737 4 8 "[ **+**- **]"
2 2 ALA 2.720 0.747 1 3 "[+ -. *1]"
2 3 ALA 4.812 0.882 5 5 "[ * + -* *]"
2 4 ASN 0.626 0.186 1 0 "[ . 1]"
2 5 LEU 5.560 0.747 1 3 "[+ -. *1]"
2 6 TRP 52.091 1.080 8 9 "[ *****-+**]"
2 7 PRO 0.626 0.186 1 0 "[ . 1]"
2 8 SER 4.234 0.539 7 1 "[ . + 1]"
2 9 PRO 3.649 0.613 2 2 "[ + . -1]"
2 10 LEU 3.737 0.368 7 0 "[ . 1]"
2 11 MET 6.079 0.539 7 1 "[ . + 1]"
2 12 ILE 0.262 0.249 7 0 "[ . 1]"
2 13 LYS 3.636 0.368 7 0 "[ . 1]"
2 14 ARG 3.617 0.486 3 0 "[ . 1]"
2 15 SER 1.702 0.379 6 0 "[ . 1]"
2 16 LYS 0.503 0.207 6 0 "[ . 1]"
2 17 LYS 0.909 0.251 7 0 "[ . 1]"
2 18 ASN 1.440 0.379 6 0 "[ . 1]"
2 19 SER 0.200 0.200 10 0 "[ . 1]"
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 3 GLU QG 2 13 LYS QD 2.000 . 2.000 2.034 2.013 2.056 0.056 7 0 "[ . 1]" 1
2 1 3 GLU QG 2 13 LYS QE 2.000 . 2.000 2.037 2.016 2.062 0.062 2 0 "[ . 1]" 1
3 1 3 GLU QG 2 13 LYS QB 2.000 . 2.000 2.097 2.038 2.137 0.137 5 0 "[ . 1]" 1
4 1 4 ILE MG 2 10 LEU QD 2.000 . 2.000 1.974 1.861 2.086 0.086 2 0 "[ . 1]" 1
5 1 4 ILE MD 2 10 LEU QD 2.000 . 2.000 2.053 1.815 2.097 0.097 3 0 "[ . 1]" 1
6 1 7 ALA MB 2 10 LEU QD 2.000 . 2.000 2.065 1.969 2.127 0.127 7 0 "[ . 1]" 1
7 1 19 ILE MD 2 6 TRP HH2 3.500 . 3.500 3.544 3.322 3.819 0.319 6 0 "[ . 1]" 1
8 1 19 ILE MD 2 6 TRP HZ3 2.000 . 2.000 2.016 1.928 2.088 0.088 9 0 "[ . 1]" 1
9 1 19 ILE MG 2 6 TRP HH2 2.900 . 2.900 2.329 2.075 3.035 0.135 9 0 "[ . 1]" 1
10 1 19 ILE MG 2 6 TRP HZ3 2.000 . 2.000 2.217 2.139 2.335 0.335 9 0 "[ . 1]" 1
11 1 24 LEU QD 2 6 TRP HH2 2.000 . 2.000 2.009 1.894 2.067 0.067 3 0 "[ . 1]" 1
12 1 24 LEU QD 2 6 TRP HZ3 2.000 . 2.000 2.107 2.035 2.185 0.185 9 0 "[ . 1]" 1
13 1 24 LEU QD 2 6 TRP HZ2 2.000 . 2.000 2.254 2.166 2.348 0.348 1 0 "[ . 1]" 1
14 1 24 LEU QD 2 6 TRP HD1 4.500 2.500 4.500 4.643 4.449 5.034 0.534 6 1 "[ .+ 1]" 1
15 1 24 LEU QD 2 6 TRP HE3 2.900 . 2.900 3.024 2.902 3.209 0.309 6 0 "[ . 1]" 1
16 1 27 VAL QG 2 6 TRP HE3 4.500 2.500 4.500 4.745 4.293 5.119 0.619 3 1 "[ + . 1]" 1
17 1 27 VAL QG 2 9 PRO QG 2.000 . 2.000 2.100 2.041 2.148 0.148 6 0 "[ . 1]" 1
18 1 31 LEU QD 2 5 LEU QD 2.000 . 2.000 2.044 1.998 2.078 0.078 6 0 "[ . 1]" 1
19 1 31 LEU QD 2 5 LEU QB 3.500 . 3.500 3.115 2.198 3.750 0.250 2 0 "[ . 1]" 1
20 1 31 LEU QD 2 5 LEU HG 2.000 . 2.000 2.064 1.906 2.143 0.143 3 0 "[ . 1]" 1
21 1 43 MET ME 2 6 TRP HD1 2.000 . 2.000 2.257 2.120 2.322 0.322 8 0 "[ . 1]" 1
22 1 43 MET ME 2 6 TRP HE3 4.000 . 4.000 4.403 3.944 4.770 0.770 4 3 "[ *+. -1]" 1
23 1 44 ILE HA 2 6 TRP HZ2 2.000 . 2.000 1.816 1.710 1.910 . 0 0 "[ . 1]" 1
24 1 44 ILE HA 2 6 TRP HH2 4.000 . 4.000 3.853 3.549 4.158 0.158 3 0 "[ . 1]" 1
25 1 44 ILE MD 2 6 TRP HH2 2.000 . 2.000 2.020 1.859 2.180 0.180 8 0 "[ . 1]" 1
26 1 44 ILE MD 2 6 TRP HZ2 3.500 . 3.500 2.482 2.151 3.291 . 0 0 "[ . 1]" 1
27 1 44 ILE QG 2 6 TRP HZ2 2.000 . 2.000 2.061 1.767 2.191 0.191 2 0 "[ . 1]" 1
28 1 44 ILE QG 2 6 TRP HH2 3.500 . 3.500 2.974 2.098 3.599 0.099 4 0 "[ . 1]" 1
29 1 44 ILE MG 2 6 TRP HZ2 4.000 . 4.000 2.817 2.051 4.174 0.174 9 0 "[ . 1]" 1
30 1 44 ILE MG 2 6 TRP HH2 4.500 2.500 4.500 3.180 2.142 4.789 0.358 8 0 "[ . 1]" 1
31 1 46 GLU QG 2 6 TRP HD1 4.500 2.500 4.500 4.601 3.815 5.358 0.858 9 2 "[ . +-]" 1
32 1 47 ALA MB 2 6 TRP HZ2 2.000 . 2.000 2.328 2.210 2.438 0.438 1 0 "[ . 1]" 1
33 1 47 ALA MB 2 6 TRP HH2 3.500 . 3.500 3.508 3.205 3.755 0.255 7 0 "[ . 1]" 1
34 1 55 VAL QG 2 6 TRP HZ2 . . 2.000 2.509 2.209 3.080 1.080 8 3 "[ .* +-1]" 1
35 1 55 VAL QG 2 6 TRP HH2 2.000 . 2.000 1.785 1.589 1.907 . 0 0 "[ . 1]" 1
36 1 55 VAL QG 2 6 TRP HZ3 2.000 . 2.000 2.087 1.984 2.203 0.203 10 0 "[ . 1]" 1
37 1 63 MET ME 2 6 TRP HD1 2.000 . 2.000 2.051 2.024 2.083 0.083 9 0 "[ . 1]" 1
38 1 63 MET ME 2 6 TRP HZ2 4.500 2.500 4.500 4.671 4.258 5.118 0.618 5 2 "[ + - 1]" 1
39 1 64 MET ME 2 6 TRP HE3 2.000 . 2.000 2.034 1.921 2.099 0.099 9 0 "[ . 1]" 1
40 1 64 MET ME 2 6 TRP HD1 4.500 2.500 4.500 5.065 4.806 5.237 0.737 4 8 "[ **+**- **]" 1
41 1 64 MET ME 2 6 TRP QB 2.000 . 2.000 1.851 1.734 1.982 . 0 0 "[ . 1]" 1
42 1 64 MET ME 2 10 LEU QD 2.000 . 2.000 2.050 1.960 2.126 0.126 5 0 "[ . 1]" 1
43 2 2 ALA HA 2 5 LEU QB 0.000 . 2.500 2.748 2.265 3.247 0.747 1 3 "[+ -. *1]" 1
44 2 3 ALA HA 2 6 TRP QB 0.000 . 3.500 3.981 3.514 4.382 0.882 5 5 "[ * + -* *]" 1
45 2 4 ASN HA 2 7 PRO QB 0.000 . 3.500 3.540 3.363 3.686 0.186 1 0 "[ . 1]" 1
46 2 5 LEU HA 2 8 SER QB 0.000 . 2.500 2.563 2.294 2.731 0.231 9 0 "[ . 1]" 1
47 2 6 TRP HA 2 9 PRO QB 0.000 . 4.500 4.751 4.369 5.113 0.613 2 2 "[ + . -1]" 1
48 2 7 PRO HA 2 10 LEU QB 0.000 . 2.500 2.106 1.929 2.310 . 0 0 "[ . 1]" 1
49 2 8 SER HA 2 11 MET QB 0.000 . 2.500 2.837 2.689 3.039 0.539 7 1 "[ . + 1]" 1
50 2 9 PRO HA 2 12 ILE HB 0.000 . 2.500 2.118 1.967 2.341 . 0 0 "[ . 1]" 1
51 2 10 LEU HA 2 13 LYS QB 0.000 . 2.500 2.654 2.385 2.868 0.368 7 0 "[ . 1]" 1
52 2 11 MET HA 2 14 ARG QB 0.000 . 2.500 2.771 2.564 2.986 0.486 3 0 "[ . 1]" 1
53 2 12 ILE HA 2 15 SER QB 0.000 . 2.500 2.420 2.151 2.749 0.249 7 0 "[ . 1]" 1
54 2 13 LYS HA 2 16 LYS QB 0.000 . 2.500 2.402 2.079 2.707 0.207 6 0 "[ . 1]" 1
55 2 14 ARG HA 2 17 LYS QB 0.000 . 2.500 2.561 2.355 2.751 0.251 7 0 "[ . 1]" 1
56 2 15 SER HA 2 18 ASN QB 0.000 . 2.500 2.615 2.350 2.879 0.379 6 0 "[ . 1]" 1
57 2 16 LYS HA 2 19 SER QB 0.000 . 3.500 2.555 1.934 3.700 0.200 10 0 "[ . 1]" 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 26
_Distance_constraint_stats_list.Viol_count 73
_Distance_constraint_stats_list.Viol_total 203.068
_Distance_constraint_stats_list.Viol_max 1.078
_Distance_constraint_stats_list.Viol_rms 0.2020
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0781
_Distance_constraint_stats_list.Viol_average_violations_only 0.2782
_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
2 2 ALA 1.513 0.551 1 1 "[+ . 1]"
2 3 ALA 9.584 1.078 8 10 [-******+**]
2 4 ASN 1.439 0.176 4 0 "[ . 1]"
2 5 LEU 3.686 0.390 10 0 "[ . 1]"
2 6 TRP 4.679 0.551 1 1 "[+ . 1]"
2 7 PRO 9.584 1.078 8 10 [-******+**]
2 8 SER 1.439 0.176 4 0 "[ . 1]"
2 9 PRO 3.686 0.390 10 0 "[ . 1]"
2 10 LEU 3.996 0.213 4 0 "[ . 1]"
2 11 MET 0.000 0.000 . 0 "[ . 1]"
2 12 ILE 0.000 0.000 . 0 "[ . 1]"
2 13 LYS 0.000 0.000 . 0 "[ . 1]"
2 14 ARG 0.919 0.136 5 0 "[ . 1]"
2 15 SER 0.000 0.000 . 0 "[ . 1]"
2 16 LYS 0.000 0.000 . 0 "[ . 1]"
2 17 LYS 0.000 0.000 . 0 "[ . 1]"
2 18 ASN 0.089 0.056 7 0 "[ . 1]"
2 19 SER 0.000 0.000 . 0 "[ . 1]"
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 2 ALA O 2 6 TRP N 0.000 . 3.300 3.182 2.859 3.575 0.275 1 0 "[ . 1]" 2
2 2 2 ALA O 2 6 TRP H 0.000 . 2.300 2.252 1.880 2.851 0.551 1 1 "[+ . 1]" 2
3 2 3 ALA O 2 7 PRO N 0.000 . 3.300 4.258 3.858 4.378 1.078 8 10 [-******+**] 2
4 2 4 ASN O 2 8 SER N 0.000 . 3.300 3.134 3.085 3.209 . 0 0 "[ . 1]" 2
5 2 4 ASN O 2 8 SER H 0.000 . 2.300 2.444 2.388 2.476 0.176 4 0 "[ . 1]" 2
6 2 5 LEU O 2 9 PRO N 0.000 . 3.300 3.669 3.641 3.690 0.390 10 0 "[ . 1]" 2
7 2 6 TRP O 2 10 LEU N 0.000 . 3.300 3.433 3.392 3.475 0.175 4 0 "[ . 1]" 2
8 2 6 TRP O 2 10 LEU H 0.000 . 2.300 2.483 2.443 2.513 0.213 4 0 "[ . 1]" 2
9 2 7 PRO O 2 11 MET N 0.000 . 3.300 2.643 2.600 2.709 . 0 0 "[ . 1]" 2
10 2 7 PRO O 2 11 MET H 0.000 . 2.300 1.731 1.678 1.798 . 0 0 "[ . 1]" 2
11 2 8 SER O 2 12 ILE N 0.000 . 3.300 2.829 2.710 2.944 . 0 0 "[ . 1]" 2
12 2 8 SER O 2 12 ILE H 0.000 . 2.300 1.938 1.791 2.055 . 0 0 "[ . 1]" 2
13 2 9 PRO O 2 13 LYS N 0.000 . 3.300 2.839 2.754 2.997 . 0 0 "[ . 1]" 2
14 2 9 PRO O 2 13 LYS H 0.000 . 2.300 2.071 1.976 2.264 . 0 0 "[ . 1]" 2
15 2 10 LEU O 2 14 ARG N 0.000 . 3.300 3.273 3.204 3.332 0.032 5 0 "[ . 1]" 2
16 2 10 LEU O 2 14 ARG H 0.000 . 2.300 2.375 2.322 2.436 0.136 5 0 "[ . 1]" 2
17 2 11 MET O 2 15 SER N 0.000 . 3.300 2.888 2.802 2.971 . 0 0 "[ . 1]" 2
18 2 11 MET O 2 15 SER H 0.000 . 2.300 1.987 1.871 2.059 . 0 0 "[ . 1]" 2
19 2 12 ILE O 2 16 LYS N 0.000 . 3.300 2.629 2.559 2.667 . 0 0 "[ . 1]" 2
20 2 12 ILE O 2 16 LYS H 0.000 . 2.300 1.779 1.659 1.881 . 0 0 "[ . 1]" 2
21 2 13 LYS O 2 17 LYS N 0.000 . 3.300 2.817 2.722 2.978 . 0 0 "[ . 1]" 2
22 2 13 LYS O 2 17 LYS H 0.000 . 2.300 1.972 1.815 2.165 . 0 0 "[ . 1]" 2
23 2 14 ARG O 2 18 ASN N 0.000 . 3.300 3.116 2.973 3.238 . 0 0 "[ . 1]" 2
24 2 14 ARG O 2 18 ASN H 0.000 . 2.300 2.241 2.142 2.356 0.056 7 0 "[ . 1]" 2
25 2 15 SER O 2 19 SER N 0.000 . 3.300 2.831 2.714 2.911 . 0 0 "[ . 1]" 2
26 2 15 SER O 2 19 SER H 0.000 . 2.300 1.921 1.774 2.052 . 0 0 "[ . 1]" 2
stop_
save_
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