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 |
|
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521820 |
2l7c   |
17356 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2l7c
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 108
_Distance_constraint_stats_list.Viol_count 204
_Distance_constraint_stats_list.Viol_total 75.897
_Distance_constraint_stats_list.Viol_max 0.044
_Distance_constraint_stats_list.Viol_rms 0.0059
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0013
_Distance_constraint_stats_list.Viol_average_violations_only 0.0162
_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 GLN 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 2 PRO 0.013 0.013 23 0 "[ . 1 . 2 ]"
1 3 PHE 0.183 0.044 23 0 "[ . 1 . 2 ]"
1 4 THR 0.212 0.030 3 0 "[ . 1 . 2 ]"
1 5 LYS 0.309 0.035 23 0 "[ . 1 . 2 ]"
1 6 GLY 0.326 0.044 23 0 "[ . 1 . 2 ]"
1 7 ALA 0.656 0.031 23 0 "[ . 1 . 2 ]"
1 8 TYR 0.413 0.031 23 0 "[ . 1 . 2 ]"
1 9 TYR 0.002 0.001 2 0 "[ . 1 . 2 ]"
1 10 ILE 0.003 0.002 2 0 "[ . 1 . 2 ]"
1 11 GLY 0.001 0.001 5 0 "[ . 1 . 2 ]"
1 12 LYS 0.002 0.001 2 0 "[ . 1 . 2 ]"
1 13 MET 0.470 0.026 18 0 "[ . 1 . 2 ]"
1 14 VAL 0.469 0.026 18 0 "[ . 1 . 2 ]"
1 15 TRP 1.124 0.043 14 0 "[ . 1 . 2 ]"
1 16 SER 0.675 0.029 4 0 "[ . 1 . 2 ]"
1 17 LYS 0.144 0.021 1 0 "[ . 1 . 2 ]"
1 18 GLY 0.027 0.017 1 0 "[ . 1 . 2 ]"
1 19 TYR 0.002 0.002 2 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 GLN H1 1 1 GLN HA . . 3.110 2.634 2.274 2.946 . 0 0 "[ . 1 . 2 ]" 1
2 1 1 GLN H1 1 1 GLN QB . . 4.150 2.892 2.260 3.325 . 0 0 "[ . 1 . 2 ]" 1
3 1 1 GLN H1 1 1 GLN QG . . 5.200 3.410 2.374 4.210 . 0 0 "[ . 1 . 2 ]" 1
4 1 1 GLN HA 1 2 PRO QD . . 5.020 2.095 2.031 2.156 . 0 0 "[ . 1 . 2 ]" 1
5 1 2 PRO HA 1 3 PHE H . . 2.900 2.280 2.151 2.671 . 0 0 "[ . 1 . 2 ]" 1
6 1 2 PRO HA 1 5 LYS H . . 4.230 4.070 3.648 4.243 0.013 23 0 "[ . 1 . 2 ]" 1
7 1 2 PRO HA 1 5 LYS QB . . 5.570 4.316 3.686 4.820 . 0 0 "[ . 1 . 2 ]" 1
8 1 3 PHE H 1 3 PHE HA . . 3.080 2.887 2.275 2.947 . 0 0 "[ . 1 . 2 ]" 1
9 1 3 PHE H 1 4 THR H . . 3.140 2.007 1.896 2.581 . 0 0 "[ . 1 . 2 ]" 1
10 1 3 PHE H 1 5 LYS H . . 3.760 3.482 2.598 3.774 0.014 23 0 "[ . 1 . 2 ]" 1
11 1 3 PHE HA 1 4 THR H . . 3.480 3.455 3.015 3.510 0.030 3 0 "[ . 1 . 2 ]" 1
12 1 3 PHE HA 1 6 GLY H . . 3.890 3.860 3.755 3.934 0.044 23 0 "[ . 1 . 2 ]" 1
13 1 3 PHE QB 1 4 THR H . . 4.680 2.982 2.737 3.699 . 0 0 "[ . 1 . 2 ]" 1
14 1 3 PHE QD 1 4 THR MG . . 8.460 5.249 3.680 6.255 . 0 0 "[ . 1 . 2 ]" 1
15 1 3 PHE QD 1 7 ALA MB . . 8.650 5.516 4.171 6.765 . 0 0 "[ . 1 . 2 ]" 1
16 1 4 THR H 1 4 THR HA . . 3.020 2.844 2.813 2.950 . 0 0 "[ . 1 . 2 ]" 1
17 1 4 THR H 1 4 THR HB . . 3.110 3.107 3.090 3.115 0.005 2 0 "[ . 1 . 2 ]" 1
18 1 4 THR H 1 4 THR MG . . 4.630 3.567 3.538 3.834 . 0 0 "[ . 1 . 2 ]" 1
19 1 4 THR HA 1 5 LYS H . . 3.500 3.461 3.449 3.491 . 0 0 "[ . 1 . 2 ]" 1
20 1 4 THR HA 1 6 GLY H . . 4.040 3.652 3.607 3.928 . 0 0 "[ . 1 . 2 ]" 1
21 1 4 THR HB 1 5 LYS H . . 3.240 3.162 3.050 3.205 . 0 0 "[ . 1 . 2 ]" 1
22 1 4 THR HB 1 7 ALA MB . . 4.260 4.256 4.209 4.286 0.026 23 0 "[ . 1 . 2 ]" 1
23 1 4 THR MG 1 7 ALA H . . 6.390 4.027 3.851 4.248 . 0 0 "[ . 1 . 2 ]" 1
24 1 5 LYS H 1 5 LYS HA . . 3.020 2.789 2.780 2.826 . 0 0 "[ . 1 . 2 ]" 1
25 1 5 LYS H 1 6 GLY H . . 3.210 2.682 2.585 2.705 . 0 0 "[ . 1 . 2 ]" 1
26 1 5 LYS HA 1 6 GLY H . . 3.450 3.462 3.458 3.485 0.035 23 0 "[ . 1 . 2 ]" 1
27 1 5 LYS HA 1 7 ALA H . . 3.950 3.923 3.707 3.951 0.001 23 0 "[ . 1 . 2 ]" 1
28 1 5 LYS HA 1 8 TYR QB . . 3.990 3.482 3.204 3.995 0.005 23 0 "[ . 1 . 2 ]" 1
29 1 5 LYS QB 1 6 GLY H . . 4.460 2.993 2.848 3.574 . 0 0 "[ . 1 . 2 ]" 1
30 1 5 LYS QB 1 7 ALA H . . 4.770 4.668 4.560 4.772 0.002 19 0 "[ . 1 . 2 ]" 1
31 1 6 GLY H 1 7 ALA H . . 2.860 2.425 2.357 2.587 . 0 0 "[ . 1 . 2 ]" 1
32 1 6 GLY QA 1 7 ALA H . . 4.520 2.877 2.863 2.904 . 0 0 "[ . 1 . 2 ]" 1
33 1 6 GLY QA 1 8 TYR H . . 5.080 3.388 3.295 3.534 . 0 0 "[ . 1 . 2 ]" 1
34 1 6 GLY QA 1 9 TYR H . . 5.170 3.887 3.221 4.872 . 0 0 "[ . 1 . 2 ]" 1
35 1 6 GLY QA 1 9 TYR QB . . 6.520 4.076 3.007 5.855 . 0 0 "[ . 1 . 2 ]" 1
36 1 7 ALA H 1 7 ALA HA . . 2.900 2.877 2.838 2.923 0.023 15 0 "[ . 1 . 2 ]" 1
37 1 7 ALA H 1 8 TYR H . . 3.080 2.604 2.435 2.762 . 0 0 "[ . 1 . 2 ]" 1
38 1 7 ALA HA 1 8 TYR H . . 3.360 3.250 2.992 3.391 0.031 23 0 "[ . 1 . 2 ]" 1
39 1 7 ALA HA 1 10 ILE HB . . 3.610 3.038 2.508 3.607 . 0 0 "[ . 1 . 2 ]" 1
40 1 7 ALA MB 1 8 TYR H . . 4.410 3.275 3.073 3.587 . 0 0 "[ . 1 . 2 ]" 1
41 1 8 TYR H 1 8 TYR HA . . 2.900 2.860 2.806 2.900 0.000 13 0 "[ . 1 . 2 ]" 1
42 1 8 TYR H 1 8 TYR QB . . 3.840 2.175 2.045 2.313 . 0 0 "[ . 1 . 2 ]" 1
43 1 8 TYR H 1 9 TYR H . . 3.240 2.533 2.297 2.701 . 0 0 "[ . 1 . 2 ]" 1
44 1 8 TYR HA 1 11 GLY H . . 3.830 3.710 3.427 3.831 0.001 5 0 "[ . 1 . 2 ]" 1
45 1 8 TYR QB 1 9 TYR H . . 4.330 2.609 2.083 2.979 . 0 0 "[ . 1 . 2 ]" 1
46 1 9 TYR H 1 10 ILE H . . 3.300 2.648 2.311 2.973 . 0 0 "[ . 1 . 2 ]" 1
47 1 9 TYR HA 1 12 LYS H . . 3.980 3.955 3.837 3.980 0.000 10 0 "[ . 1 . 2 ]" 1
48 1 9 TYR HA 1 12 LYS QB . . 4.890 4.137 3.931 4.891 0.001 2 0 "[ . 1 . 2 ]" 1
49 1 9 TYR HA 1 12 LYS QD . . 6.380 5.055 1.958 6.378 . 0 0 "[ . 1 . 2 ]" 1
50 1 9 TYR QB 1 10 ILE H . . 4.520 2.562 2.075 3.585 . 0 0 "[ . 1 . 2 ]" 1
51 1 9 TYR QD 1 10 ILE MD . . 8.030 4.291 2.707 5.184 . 0 0 "[ . 1 . 2 ]" 1
52 1 9 TYR QD 1 10 ILE QG . . 8.510 4.687 3.361 5.619 . 0 0 "[ . 1 . 2 ]" 1
53 1 9 TYR QE 1 10 ILE MD . . 8.650 5.924 2.477 6.973 . 0 0 "[ . 1 . 2 ]" 1
54 1 10 ILE H 1 10 ILE HA . . 3.140 2.797 2.769 2.839 . 0 0 "[ . 1 . 2 ]" 1
55 1 10 ILE H 1 10 ILE HB . . 2.990 2.592 2.528 2.643 . 0 0 "[ . 1 . 2 ]" 1
56 1 10 ILE H 1 10 ILE MD . . 4.750 2.676 1.938 3.222 . 0 0 "[ . 1 . 2 ]" 1
57 1 10 ILE H 1 11 GLY H . . 3.360 2.664 2.543 2.737 . 0 0 "[ . 1 . 2 ]" 1
58 1 10 ILE HA 1 11 GLY H . . 3.500 3.469 3.462 3.479 . 0 0 "[ . 1 . 2 ]" 1
59 1 10 ILE HA 1 13 MET H . . 2.800 2.797 2.786 2.802 0.002 2 0 "[ . 1 . 2 ]" 1
60 1 10 ILE HA 1 13 MET QB . . 5.450 2.040 1.941 2.217 . 0 0 "[ . 1 . 2 ]" 1
61 1 10 ILE HB 1 11 GLY H . . 3.300 2.972 2.932 3.002 . 0 0 "[ . 1 . 2 ]" 1
62 1 10 ILE MD 1 11 GLY H . . 5.400 4.330 3.793 4.687 . 0 0 "[ . 1 . 2 ]" 1
63 1 10 ILE MD 1 13 MET H . . 5.780 4.871 4.266 5.773 . 0 0 "[ . 1 . 2 ]" 1
64 1 10 ILE MG 1 13 MET H . . 6.300 3.901 3.790 3.982 . 0 0 "[ . 1 . 2 ]" 1
65 1 11 GLY H 1 12 LYS H . . 3.360 2.781 2.752 2.792 . 0 0 "[ . 1 . 2 ]" 1
66 1 11 GLY QA 1 12 LYS H . . 4.430 2.821 2.813 2.839 . 0 0 "[ . 1 . 2 ]" 1
67 1 12 LYS H 1 12 LYS HA . . 2.990 2.939 2.932 2.944 . 0 0 "[ . 1 . 2 ]" 1
68 1 12 LYS H 1 12 LYS QD . . 4.860 4.186 2.056 4.772 . 0 0 "[ . 1 . 2 ]" 1
69 1 12 LYS H 1 13 MET H . . 3.360 2.043 1.972 2.107 . 0 0 "[ . 1 . 2 ]" 1
70 1 12 LYS HA 1 13 MET H . . 3.730 3.465 3.450 3.469 . 0 0 "[ . 1 . 2 ]" 1
71 1 12 LYS HA 1 15 TRP H . . 3.450 3.228 3.039 3.365 . 0 0 "[ . 1 . 2 ]" 1
72 1 12 LYS HA 1 15 TRP QB . . 4.800 3.188 2.495 3.695 . 0 0 "[ . 1 . 2 ]" 1
73 1 12 LYS QB 1 13 MET H . . 4.460 2.998 2.886 3.615 . 0 0 "[ . 1 . 2 ]" 1
74 1 12 LYS QD 1 13 MET H . . 6.100 4.906 3.423 5.388 . 0 0 "[ . 1 . 2 ]" 1
75 1 12 LYS QG 1 13 MET H . . 6.380 4.221 2.197 4.601 . 0 0 "[ . 1 . 2 ]" 1
76 1 13 MET H 1 13 MET ME . . 4.570 4.028 3.115 4.572 0.002 18 0 "[ . 1 . 2 ]" 1
77 1 13 MET H 1 14 VAL H . . 3.080 2.622 2.541 2.679 . 0 0 "[ . 1 . 2 ]" 1
78 1 13 MET HA 1 14 VAL H . . 3.420 3.440 3.438 3.446 0.026 18 0 "[ . 1 . 2 ]" 1
79 1 13 MET QB 1 16 SER H . . 5.200 4.990 4.617 5.199 . 0 0 "[ . 1 . 2 ]" 1
80 1 13 MET ME 1 14 VAL H . . 5.120 4.876 3.517 5.128 0.008 18 0 "[ . 1 . 2 ]" 1
81 1 14 VAL H 1 14 VAL HA . . 3.050 2.875 2.847 2.905 . 0 0 "[ . 1 . 2 ]" 1
82 1 14 VAL H 1 14 VAL HB . . 2.830 2.535 2.502 2.612 . 0 0 "[ . 1 . 2 ]" 1
83 1 14 VAL H 1 14 VAL MG1 . . 4.130 3.778 3.768 3.788 . 0 0 "[ . 1 . 2 ]" 1
84 1 14 VAL H 1 15 TRP H . . 3.170 2.415 2.281 2.520 . 0 0 "[ . 1 . 2 ]" 1
85 1 14 VAL HA 1 15 TRP H . . 3.500 3.482 3.460 3.502 0.002 2 0 "[ . 1 . 2 ]" 1
86 1 14 VAL HB 1 15 TRP H . . 3.110 2.898 2.813 2.985 . 0 0 "[ . 1 . 2 ]" 1
87 1 14 VAL MG1 1 15 TRP H . . 5.470 3.724 3.626 3.894 . 0 0 "[ . 1 . 2 ]" 1
88 1 14 VAL MG2 1 15 TRP H . . 5.190 3.904 3.853 3.962 . 0 0 "[ . 1 . 2 ]" 1
89 1 14 VAL MG2 1 15 TRP HD1 . . 5.930 5.493 5.123 5.931 0.001 1 0 "[ . 1 . 2 ]" 1
90 1 15 TRP H 1 15 TRP HA . . 3.140 2.925 2.829 2.948 . 0 0 "[ . 1 . 2 ]" 1
91 1 15 TRP H 1 16 SER H . . 3.210 2.540 2.250 2.735 . 0 0 "[ . 1 . 2 ]" 1
92 1 15 TRP HA 1 15 TRP HE3 . . 3.300 2.970 2.161 3.301 0.001 3 0 "[ . 1 . 2 ]" 1
93 1 15 TRP HA 1 16 SER H . . 3.390 3.088 2.962 3.419 0.029 4 0 "[ . 1 . 2 ]" 1
94 1 15 TRP HA 1 18 GLY H . . 3.890 3.691 2.863 3.907 0.017 1 0 "[ . 1 . 2 ]" 1
95 1 15 TRP QB 1 16 SER H . . 4.460 3.585 3.099 3.749 . 0 0 "[ . 1 . 2 ]" 1
96 1 15 TRP HE3 1 16 SER HA . . 5.500 4.830 4.361 5.502 0.002 16 0 "[ . 1 . 2 ]" 1
97 1 15 TRP HH2 1 15 TRP HZ3 . . 2.400 2.441 2.440 2.443 0.043 14 0 "[ . 1 . 2 ]" 1
98 1 16 SER H 1 16 SER HA . . 2.900 2.914 2.876 2.925 0.025 13 0 "[ . 1 . 2 ]" 1
99 1 16 SER H 1 17 LYS H . . 3.110 2.678 2.344 3.131 0.021 1 0 "[ . 1 . 2 ]" 1
100 1 16 SER HA 1 17 LYS H . . 3.300 3.067 2.769 3.318 0.018 16 0 "[ . 1 . 2 ]" 1
101 1 16 SER QB 1 17 LYS H . . 4.770 3.699 3.295 4.029 . 0 0 "[ . 1 . 2 ]" 1
102 1 16 SER QB 1 18 GLY H . . 5.390 5.202 4.225 5.390 . 0 0 "[ . 1 . 2 ]" 1
103 1 17 LYS H 1 18 GLY H . . 2.710 2.045 1.900 2.668 . 0 0 "[ . 1 . 2 ]" 1
104 1 17 LYS HA 1 18 GLY H . . 2.990 2.905 2.659 2.994 0.004 11 0 "[ . 1 . 2 ]" 1
105 1 18 GLY H 1 19 TYR H . . 2.680 2.508 2.049 2.681 0.001 2 0 "[ . 1 . 2 ]" 1
106 1 18 GLY QA 1 19 TYR H . . 4.020 2.771 2.569 2.868 . 0 0 "[ . 1 . 2 ]" 1
107 1 19 TYR H 1 19 TYR HA . . 2.900 2.634 2.273 2.902 0.002 2 0 "[ . 1 . 2 ]" 1
108 1 19 TYR HA 1 19 TYR QE . . 6.180 4.566 4.204 5.656 . 0 0 "[ . 1 . 2 ]" 1
stop_
save_
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