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 |
|
|
538274 |
2lqy   |
18335 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lqy
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 89
_Distance_constraint_stats_list.Viol_count 454
_Distance_constraint_stats_list.Viol_total 1586.859
_Distance_constraint_stats_list.Viol_max 1.060
_Distance_constraint_stats_list.Viol_rms 0.1289
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0446
_Distance_constraint_stats_list.Viol_average_violations_only 0.1748
_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 2 GLY 33.457 1.060 5 20 [-***+***************]
1 3 LEU 6.420 0.287 6 0 "[ . 1 . 2]"
1 4 ALA 5.047 0.271 17 0 "[ . 1 . 2]"
1 5 SER 32.749 1.060 5 20 [****+**********-****]
1 6 THR 17.523 0.796 15 4 "[- *. * 1 + 2]"
1 7 LEU 2.544 0.265 7 0 "[ . 1 . 2]"
1 8 THR 11.019 0.379 19 0 "[ . 1 . 2]"
1 9 ARG 4.819 0.282 19 0 "[ . 1 . 2]"
1 10 TRP 5.825 0.282 19 0 "[ . 1 . 2]"
1 11 ALA 1.828 0.138 17 0 "[ . 1 . 2]"
1 12 HIS 2.575 0.157 11 0 "[ . 1 . 2]"
1 13 TYR 0.394 0.169 17 0 "[ . 1 . 2]"
1 14 ASN 3.153 0.169 17 0 "[ . 1 . 2]"
1 15 ALA 2.499 0.187 7 0 "[ . 1 . 2]"
1 16 LEU 0.011 0.011 13 0 "[ . 1 . 2]"
1 17 ILE 8.718 0.541 13 2 "[ . -1 + . 2]"
1 18 ARG 3.573 0.187 7 0 "[ . 1 . 2]"
1 19 ALA 0.464 0.271 5 0 "[ . 1 . 2]"
1 20 PHE 2.699 0.356 5 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 2 GLY H 1 4 ALA H . . 2.860 2.974 2.891 3.131 0.271 17 0 "[ . 1 . 2]" 1
2 1 2 GLY H 1 4 ALA MB . . 5.330 2.897 2.793 2.977 . 0 0 "[ . 1 . 2]" 1
3 1 2 GLY H 1 5 SER H . . 2.830 3.062 3.012 3.102 0.272 3 0 "[ . 1 . 2]" 1
4 1 2 GLY QA 1 5 SER H . . 2.960 3.942 3.889 4.020 1.060 5 20 [****+**********-****] 1
5 1 2 GLY QA 1 6 THR MG . . 4.920 5.036 3.760 5.716 0.796 15 4 "[- *. * 1 + 2]" 1
6 1 3 LEU H 1 3 LEU HA . . 2.900 2.791 2.781 2.800 . 0 0 "[ . 1 . 2]" 1
7 1 3 LEU H 1 3 LEU HG . . 3.050 3.073 2.845 3.165 0.115 12 0 "[ . 1 . 2]" 1
8 1 3 LEU H 1 4 ALA H . . 2.990 2.896 2.860 2.971 . 0 0 "[ . 1 . 2]" 1
9 1 3 LEU HA 1 6 THR H . . 3.270 2.773 2.656 2.977 . 0 0 "[ . 1 . 2]" 1
10 1 3 LEU QB 1 4 ALA H . . 5.640 3.515 3.465 3.579 . 0 0 "[ . 1 . 2]" 1
11 1 3 LEU QB 1 6 THR HA . . 6.020 5.915 5.795 6.133 0.113 20 0 "[ . 1 . 2]" 1
12 1 3 LEU HG 1 4 ALA H . . 4.010 1.934 1.763 2.001 . 0 0 "[ . 1 . 2]" 1
13 1 3 LEU HG 1 5 SER H . . 4.260 4.516 4.472 4.547 0.287 6 0 "[ . 1 . 2]" 1
14 1 4 ALA H 1 4 ALA HA . . 2.590 2.727 2.673 2.755 0.165 16 0 "[ . 1 . 2]" 1
15 1 4 ALA HA 1 5 SER H . . 3.640 3.484 3.463 3.515 . 0 0 "[ . 1 . 2]" 1
16 1 4 ALA HA 1 7 LEU QB . . 4.490 3.796 3.030 4.505 0.015 8 0 "[ . 1 . 2]" 1
17 1 4 ALA MB 1 5 SER H . . 6.070 2.922 2.859 3.007 . 0 0 "[ . 1 . 2]" 1
18 1 5 SER H 1 5 SER HB2 . . 2.860 2.615 2.266 2.903 0.043 18 0 "[ . 1 . 2]" 1
19 1 5 SER H 1 5 SER HB3 . . 3.080 2.704 2.338 3.160 0.080 9 0 "[ . 1 . 2]" 1
20 1 5 SER H 1 6 THR H . . 2.680 2.204 2.120 2.379 . 0 0 "[ . 1 . 2]" 1
21 1 5 SER H 1 6 THR MG . . 5.790 4.504 3.629 5.425 . 0 0 "[ . 1 . 2]" 1
22 1 5 SER HA 1 7 LEU H . . 4.400 3.851 3.769 3.974 . 0 0 "[ . 1 . 2]" 1
23 1 5 SER HA 1 8 THR H . . 3.050 3.152 3.047 3.274 0.224 18 0 "[ . 1 . 2]" 1
24 1 5 SER HB2 1 6 THR H . . 3.950 3.899 3.465 4.220 0.270 7 0 "[ . 1 . 2]" 1
25 1 6 THR H 1 6 THR HA . . 2.740 2.769 2.708 2.819 0.079 16 0 "[ . 1 . 2]" 1
26 1 6 THR H 1 7 LEU H . . 2.960 2.800 2.647 2.976 0.016 4 0 "[ . 1 . 2]" 1
27 1 6 THR HA 1 7 LEU H . . 3.420 3.523 3.490 3.577 0.157 8 0 "[ . 1 . 2]" 1
28 1 6 THR HA 1 8 THR H . . 3.420 3.737 3.685 3.799 0.379 19 0 "[ . 1 . 2]" 1
29 1 7 LEU H 1 7 LEU MD1 . . 4.460 3.451 2.639 4.396 . 0 0 "[ . 1 . 2]" 1
30 1 7 LEU H 1 7 LEU HG . . 3.890 2.990 2.126 4.155 0.265 7 0 "[ . 1 . 2]" 1
31 1 7 LEU H 1 8 THR H . . 2.900 2.568 2.510 2.603 . 0 0 "[ . 1 . 2]" 1
32 1 7 LEU HA 1 9 ARG H . . 3.980 3.865 3.734 3.983 0.003 15 0 "[ . 1 . 2]" 1
33 1 7 LEU HA 1 10 TRP HB3 . . 3.520 3.453 3.395 3.547 0.027 15 0 "[ . 1 . 2]" 1
34 1 7 LEU MD1 1 8 THR H . . 6.290 4.469 2.581 5.180 . 0 0 "[ . 1 . 2]" 1
35 1 8 THR H 1 9 ARG H . . 3.080 2.193 2.150 2.236 . 0 0 "[ . 1 . 2]" 1
36 1 8 THR H 1 10 TRP H . . 4.200 4.262 4.194 4.387 0.187 16 0 "[ . 1 . 2]" 1
37 1 8 THR HA 1 9 ARG H . . 3.390 3.459 3.432 3.497 0.107 2 0 "[ . 1 . 2]" 1
38 1 8 THR HB 1 9 ARG H . . 3.730 3.256 3.201 3.335 . 0 0 "[ . 1 . 2]" 1
39 1 9 ARG H 1 9 ARG HA . . 2.960 2.939 2.916 2.951 . 0 0 "[ . 1 . 2]" 1
40 1 9 ARG H 1 10 TRP H . . 2.810 2.550 2.497 2.671 . 0 0 "[ . 1 . 2]" 1
41 1 9 ARG H 1 11 ALA H . . 4.040 3.442 3.368 3.546 . 0 0 "[ . 1 . 2]" 1
42 1 9 ARG HA 1 12 HIS QB . . 3.450 2.842 2.711 3.237 . 0 0 "[ . 1 . 2]" 1
43 1 9 ARG QB 1 10 TRP H . . 5.180 2.341 2.224 2.452 . 0 0 "[ . 1 . 2]" 1
44 1 9 ARG QB 1 10 TRP HD1 . . 5.640 5.812 5.705 5.922 0.282 19 0 "[ . 1 . 2]" 1
45 1 10 TRP H 1 10 TRP HB2 . . 3.110 3.047 2.981 3.085 . 0 0 "[ . 1 . 2]" 1
46 1 10 TRP H 1 10 TRP HB3 . . 2.990 1.971 1.944 1.994 . 0 0 "[ . 1 . 2]" 1
47 1 10 TRP H 1 10 TRP HD1 . . 4.140 3.909 3.844 4.021 . 0 0 "[ . 1 . 2]" 1
48 1 10 TRP H 1 11 ALA H . . 2.900 2.822 2.746 2.951 0.051 1 0 "[ . 1 . 2]" 1
49 1 10 TRP H 1 12 HIS H . . 4.200 4.206 4.160 4.272 0.072 17 0 "[ . 1 . 2]" 1
50 1 10 TRP QB 1 11 ALA H . . 4.100 3.307 3.285 3.343 . 0 0 "[ . 1 . 2]" 1
51 1 10 TRP HB2 1 10 TRP HD1 . . 4.070 3.731 3.705 3.758 . 0 0 "[ . 1 . 2]" 1
52 1 10 TRP HB3 1 10 TRP HD1 . . 3.330 2.560 2.532 2.588 . 0 0 "[ . 1 . 2]" 1
53 1 10 TRP HD1 1 11 ALA H . . 4.140 3.535 3.393 3.700 . 0 0 "[ . 1 . 2]" 1
54 1 10 TRP HH2 1 14 ASN H . . 4.790 4.810 4.656 4.922 0.132 14 0 "[ . 1 . 2]" 1
55 1 10 TRP HH2 1 14 ASN QB . . 6.390 2.812 2.463 4.665 . 0 0 "[ . 1 . 2]" 1
56 1 11 ALA H 1 12 HIS H . . 3.110 2.749 2.727 2.791 . 0 0 "[ . 1 . 2]" 1
57 1 11 ALA H 1 13 TYR H . . 4.320 4.278 4.185 4.360 0.040 13 0 "[ . 1 . 2]" 1
58 1 11 ALA H 1 13 TYR QD . . 8.480 6.242 4.735 6.941 . 0 0 "[ . 1 . 2]" 1
59 1 11 ALA HA 1 12 HIS H . . 3.270 3.350 3.290 3.408 0.138 17 0 "[ . 1 . 2]" 1
60 1 12 HIS H 1 12 HIS QB . . 3.390 2.185 2.111 2.356 . 0 0 "[ . 1 . 2]" 1
61 1 12 HIS H 1 12 HIS HD2 . . 4.070 3.773 2.700 4.227 0.157 11 0 "[ . 1 . 2]" 1
62 1 12 HIS H 1 13 TYR H . . 2.830 2.261 2.131 2.380 . 0 0 "[ . 1 . 2]" 1
63 1 13 TYR H 1 13 TYR QB . . 3.270 2.188 1.978 2.338 . 0 0 "[ . 1 . 2]" 1
64 1 13 TYR H 1 14 ASN H . . 2.820 2.633 2.458 2.989 0.169 17 0 "[ . 1 . 2]" 1
65 1 13 TYR HA 1 16 LEU QB . . 5.580 4.700 4.129 5.343 . 0 0 "[ . 1 . 2]" 1
66 1 13 TYR QB 1 14 ASN H . . 4.100 2.026 1.835 2.256 . 0 0 "[ . 1 . 2]" 1
67 1 13 TYR QB 1 14 ASN HA . . 5.580 3.911 3.734 4.363 . 0 0 "[ . 1 . 2]" 1
68 1 14 ASN H 1 15 ALA H . . 2.860 2.851 2.671 2.980 0.120 15 0 "[ . 1 . 2]" 1
69 1 14 ASN HA 1 17 ILE HA . . 4.370 4.446 4.408 4.519 0.149 9 0 "[ . 1 . 2]" 1
70 1 14 ASN QB 1 15 ALA H . . 4.200 3.421 3.078 3.832 . 0 0 "[ . 1 . 2]" 1
71 1 15 ALA H 1 17 ILE H . . 4.200 4.025 3.755 4.202 0.002 18 0 "[ . 1 . 2]" 1
72 1 15 ALA HA 1 16 LEU H . . 3.610 3.543 3.506 3.592 . 0 0 "[ . 1 . 2]" 1
73 1 15 ALA MB 1 17 ILE H . . 5.510 4.497 4.121 4.610 . 0 0 "[ . 1 . 2]" 1
74 1 15 ALA MB 1 18 ARG H . . 4.950 5.041 4.940 5.137 0.187 7 0 "[ . 1 . 2]" 1
75 1 16 LEU H 1 16 LEU MD1 . . 5.050 3.880 2.673 4.405 . 0 0 "[ . 1 . 2]" 1
76 1 16 LEU H 1 17 ILE H . . 2.830 2.174 2.069 2.283 . 0 0 "[ . 1 . 2]" 1
77 1 16 LEU H 1 18 ARG H . . 4.000 3.717 3.637 4.011 0.011 13 0 "[ . 1 . 2]" 1
78 1 17 ILE H 1 17 ILE HB . . 2.550 2.563 2.420 2.661 0.111 9 0 "[ . 1 . 2]" 1
79 1 17 ILE H 1 17 ILE MD . . 5.420 3.245 2.983 3.647 . 0 0 "[ . 1 . 2]" 1
80 1 17 ILE H 1 17 ILE HG12 . . 3.050 2.755 2.043 3.591 0.541 13 2 "[ . -1 + . 2]" 1
81 1 17 ILE H 1 17 ILE HG13 . . 3.480 2.800 1.914 3.617 0.137 2 0 "[ . 1 . 2]" 1
82 1 17 ILE H 1 18 ARG H . . 2.800 2.667 2.470 2.782 . 0 0 "[ . 1 . 2]" 1
83 1 17 ILE HA 1 18 ARG H . . 3.170 3.257 3.181 3.316 0.146 12 0 "[ . 1 . 2]" 1
84 1 17 ILE MD 1 18 ARG H . . 6.440 4.956 4.595 5.432 . 0 0 "[ . 1 . 2]" 1
85 1 19 ALA H 1 20 PHE H . . 3.080 2.787 2.237 3.351 0.271 5 0 "[ . 1 . 2]" 1
86 1 19 ALA MB 1 20 PHE H . . 5.570 3.129 2.072 3.770 . 0 0 "[ . 1 . 2]" 1
87 1 19 ALA MB 1 20 PHE HB2 . . 6.190 4.525 2.985 5.517 . 0 0 "[ . 1 . 2]" 1
88 1 20 PHE H 1 20 PHE HB2 . . 3.170 2.763 2.161 3.134 . 0 0 "[ . 1 . 2]" 1
89 1 20 PHE H 1 20 PHE HB3 . . 2.930 2.848 2.158 3.286 0.356 5 0 "[ . 1 . 2]" 1
stop_
save_
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