NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
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393846 |
1qxc   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1qxc
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 92
_Distance_constraint_stats_list.Viol_count 360
_Distance_constraint_stats_list.Viol_total 3811.590
_Distance_constraint_stats_list.Viol_max 5.208
_Distance_constraint_stats_list.Viol_rms 0.6087
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1148
_Distance_constraint_stats_list.Viol_average_violations_only 0.5573
_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 GLY 0.129 0.129 2 0 "[ . 1 . ]"
1 2 SER 22.491 1.133 13 19 [**-*********+******]
1 3 ASN 34.487 1.133 13 19 [**-*********+******]
1 4 LYS 151.462 5.208 6 19 [****-+*************]
1 5 GLY 0.392 0.017 11 0 "[ . 1 . ]"
1 6 ALA 13.119 0.787 6 19 [*****+********-****]
1 7 ILE 164.271 5.208 6 19 [*****+********-****]
1 8 ILE 0.619 0.026 17 0 "[ . 1 . ]"
1 9 GLY 0.926 0.558 6 1 "[ .+ 1 . ]"
1 10 LEU 0.000 0.000 7 0 "[ . 1 . ]"
1 11 MET 0.712 0.558 6 1 "[ .+ 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 1 GLY QA 1 2 SER H . . 2.800 2.460 2.171 2.929 0.129 2 0 "[ . 1 . ]" 1
2 1 2 SER H 1 3 ASN H . . 2.800 2.807 2.804 2.811 0.011 13 0 "[ . 1 . ]" 1
3 1 2 SER HA 1 3 ASN H . . 2.800 2.386 2.383 2.391 . 0 0 "[ . 1 . ]" 1
4 1 2 SER HA 1 3 ASN HA . . 4.380 4.439 4.432 4.445 0.065 15 0 "[ . 1 . ]" 1
5 1 2 SER HA 1 4 LYS H . . 4.480 3.298 3.267 3.333 . 0 0 "[ . 1 . ]" 1
6 1 2 SER QB 1 3 ASN H . . 2.800 3.911 3.884 3.933 1.133 13 19 [**-*********+******] 1
7 1 2 SER QB 1 4 LYS H . . 5.040 4.367 4.353 4.393 . 0 0 "[ . 1 . ]" 1
8 1 3 ASN H 1 3 ASN HB2 . . 2.740 2.250 2.219 2.283 . 0 0 "[ . 1 . ]" 1
9 1 3 ASN H 1 3 ASN QB . . 2.530 2.195 2.169 2.222 . 0 0 "[ . 1 . ]" 1
10 1 3 ASN H 1 3 ASN HB3 . . 3.000 3.050 3.045 3.057 0.057 6 0 "[ . 1 . ]" 1
11 1 3 ASN H 1 4 LYS H . . 3.270 2.078 2.036 2.119 . 0 0 "[ . 1 . ]" 1
12 1 3 ASN H 1 6 ALA H . . 4.510 4.026 3.877 4.311 . 0 0 "[ . 1 . ]" 1
13 1 3 ASN HA 1 3 ASN HB2 . . 2.770 2.824 2.819 2.829 0.059 6 0 "[ . 1 . ]" 1
14 1 3 ASN HA 1 3 ASN HB3 . . 2.770 2.960 2.957 2.964 0.194 5 0 "[ . 1 . ]" 1
15 1 3 ASN HA 1 4 LYS H . . 3.540 3.533 3.526 3.540 . 0 0 "[ . 1 . ]" 1
16 1 3 ASN HA 1 4 LYS HA . . 4.580 4.622 4.620 4.628 0.048 6 0 "[ . 1 . ]" 1
17 1 3 ASN HA 1 5 GLY H . . 4.660 4.490 4.421 4.505 . 0 0 "[ . 1 . ]" 1
18 1 3 ASN HA 1 6 ALA H . . 4.940 3.860 3.775 3.928 . 0 0 "[ . 1 . ]" 1
19 1 3 ASN HA 1 6 ALA MB . . 6.530 4.572 4.256 5.146 . 0 0 "[ . 1 . ]" 1
20 1 3 ASN QB 1 3 ASN QD . . 3.050 2.215 2.214 2.215 . 0 0 "[ . 1 . ]" 1
21 1 3 ASN QB 1 6 ALA H . . 5.670 5.090 5.046 5.112 . 0 0 "[ . 1 . ]" 1
22 1 3 ASN HB2 1 3 ASN HD21 . . 3.480 2.532 2.530 2.533 . 0 0 "[ . 1 . ]" 1
23 1 3 ASN HB2 1 3 ASN HD22 . . 3.480 3.629 3.627 3.630 0.150 8 0 "[ . 1 . ]" 1
24 1 3 ASN HB2 1 4 LYS H . . 3.520 3.524 3.516 3.533 0.013 6 0 "[ . 1 . ]" 1
25 1 3 ASN HB3 1 3 ASN HD21 . . 3.480 2.532 2.530 2.533 . 0 0 "[ . 1 . ]" 1
26 1 3 ASN HB3 1 3 ASN HD22 . . 3.480 3.629 3.628 3.630 0.150 13 0 "[ . 1 . ]" 1
27 1 3 ASN HB3 1 4 LYS H . . 3.270 3.204 3.173 3.236 . 0 0 "[ . 1 . ]" 1
28 1 4 LYS H 1 4 LYS HB2 . . 2.870 2.402 2.372 2.408 . 0 0 "[ . 1 . ]" 1
29 1 4 LYS H 1 4 LYS QB . . 2.550 2.310 2.289 2.314 . 0 0 "[ . 1 . ]" 1
30 1 4 LYS H 1 4 LYS HB3 . . 3.130 2.999 2.995 3.012 . 0 0 "[ . 1 . ]" 1
31 1 4 LYS H 1 5 GLY H . . 3.210 2.002 1.998 2.022 . 0 0 "[ . 1 . ]" 1
32 1 4 LYS HA 1 4 LYS QG . . 3.280 2.094 1.973 2.295 . 0 0 "[ . 1 . ]" 1
33 1 4 LYS HA 1 5 GLY H . . 3.520 3.535 3.528 3.537 0.017 11 0 "[ . 1 . ]" 1
34 1 4 LYS HA 1 6 ALA H . . 5.000 4.442 3.970 4.630 . 0 0 "[ . 1 . ]" 1
35 1 4 LYS HA 1 7 ILE H . . 5.000 7.920 7.388 8.126 3.126 3 19 [**+*-**************] 1
36 1 4 LYS HA 1 7 ILE HB . . 5.000 9.984 9.482 10.208 5.208 6 19 [****-+*************] 1
37 1 4 LYS QB 1 5 GLY H . . 3.410 3.034 3.029 3.059 . 0 0 "[ . 1 . ]" 1
38 1 4 LYS HB2 1 5 GLY H . . 3.680 3.686 3.685 3.687 0.007 16 0 "[ . 1 . ]" 1
39 1 4 LYS HB3 1 5 GLY H . . 3.420 3.229 3.220 3.268 . 0 0 "[ . 1 . ]" 1
40 1 4 LYS QD 1 5 GLY H . . 6.380 4.946 4.354 5.421 . 0 0 "[ . 1 . ]" 1
41 1 4 LYS QG 1 5 GLY H . . 6.380 4.598 4.524 4.737 . 0 0 "[ . 1 . ]" 1
42 1 5 GLY H 1 6 ALA H . . 3.360 2.292 2.194 2.450 . 0 0 "[ . 1 . ]" 1
43 1 6 ALA H 1 6 ALA HA . . 2.870 2.212 2.211 2.217 . 0 0 "[ . 1 . ]" 1
44 1 6 ALA H 1 7 ILE H . . 3.670 3.657 3.579 3.672 0.002 2 0 "[ . 1 . ]" 1
45 1 6 ALA HA 1 7 ILE H . . 2.650 2.201 2.194 2.237 . 0 0 "[ . 1 . ]" 1
46 1 6 ALA HA 1 7 ILE HA . . 4.400 4.402 4.393 4.410 0.010 6 0 "[ . 1 . ]" 1
47 1 6 ALA HA 1 8 ILE H . . 4.760 4.220 3.394 4.762 0.002 8 0 "[ . 1 . ]" 1
48 1 6 ALA MB 1 7 ILE H . . 2.800 3.488 3.447 3.587 0.787 6 19 [*****+********-****] 1
49 1 6 ALA MB 1 8 ILE H . . 6.530 3.829 2.991 4.201 . 0 0 "[ . 1 . ]" 1
50 1 7 ILE H 1 7 ILE HB . . 2.770 2.178 2.132 2.737 . 0 0 "[ . 1 . ]" 1
51 1 7 ILE H 1 7 ILE MD . . 4.790 3.926 2.433 4.035 . 0 0 "[ . 1 . ]" 1
52 1 7 ILE H 1 7 ILE QG . . 3.280 2.639 2.123 2.759 . 0 0 "[ . 1 . ]" 1
53 1 7 ILE H 1 7 ILE MG . . 4.760 3.594 3.572 3.785 . 0 0 "[ . 1 . ]" 1
54 1 7 ILE H 1 8 ILE H . . 4.350 3.055 2.158 3.960 . 0 0 "[ . 1 . ]" 1
55 1 7 ILE HA 1 7 ILE HB . . 2.930 2.982 2.978 2.991 0.061 6 0 "[ . 1 . ]" 1
56 1 7 ILE HA 1 7 ILE MD . . 3.490 2.271 2.060 2.400 . 0 0 "[ . 1 . ]" 1
57 1 7 ILE HA 1 7 ILE HG12 . . 3.890 2.520 2.419 3.571 . 0 0 "[ . 1 . ]" 1
58 1 7 ILE HA 1 7 ILE QG . . 3.720 2.466 2.383 3.268 . 0 0 "[ . 1 . ]" 1
59 1 7 ILE HA 1 7 ILE HG13 . . 3.890 3.610 3.592 3.787 . 0 0 "[ . 1 . ]" 1
60 1 7 ILE HB 1 7 ILE MD . . 3.730 3.173 3.162 3.192 . 0 0 "[ . 1 . ]" 1
61 1 7 ILE HB 1 7 ILE QG . . 2.710 2.159 2.155 2.165 . 0 0 "[ . 1 . ]" 1
62 1 7 ILE HB 1 8 ILE H . . 5.000 3.197 2.555 4.657 . 0 0 "[ . 1 . ]" 1
63 1 8 ILE H 1 8 ILE HA . . 2.940 2.912 2.908 2.928 . 0 0 "[ . 1 . ]" 1
64 1 8 ILE H 1 8 ILE HB . . 2.680 2.675 2.340 2.706 0.026 17 0 "[ . 1 . ]" 1
65 1 8 ILE H 1 8 ILE MD . . 4.390 3.474 1.871 3.737 . 0 0 "[ . 1 . ]" 1
66 1 8 ILE H 1 8 ILE QG . . 4.360 2.103 1.927 3.551 . 0 0 "[ . 1 . ]" 1
67 1 8 ILE H 1 8 ILE MG . . 4.480 3.776 3.685 3.796 . 0 0 "[ . 1 . ]" 1
68 1 8 ILE H 1 9 GLY H . . 3.950 3.796 2.369 3.965 0.015 7 0 "[ . 1 . ]" 1
69 1 8 ILE HA 1 8 ILE HB . . 3.020 2.999 2.996 3.020 . 0 0 "[ . 1 . ]" 1
70 1 8 ILE HA 1 9 GLY H . . 3.220 3.191 3.189 3.207 . 0 0 "[ . 1 . ]" 1
71 1 8 ILE HA 1 11 MET QB . . 5.070 3.756 2.843 4.442 . 0 0 "[ . 1 . ]" 1
72 1 8 ILE HB 1 8 ILE MD . . 3.430 2.395 2.127 2.503 . 0 0 "[ . 1 . ]" 1
73 1 8 ILE HB 1 8 ILE QG . . 2.620 2.332 2.276 2.428 . 0 0 "[ . 1 . ]" 1
74 1 8 ILE HB 1 9 GLY H . . 3.870 2.148 1.943 3.873 0.003 6 0 "[ . 1 . ]" 1
75 1 8 ILE HB 1 10 LEU H . . 4.170 4.082 3.638 4.170 0.000 7 0 "[ . 1 . ]" 1
76 1 8 ILE MD 1 9 GLY H . . 4.950 3.744 3.670 3.946 . 0 0 "[ . 1 . ]" 1
77 1 8 ILE QG 1 9 GLY H . . 5.760 3.967 3.853 4.917 . 0 0 "[ . 1 . ]" 1
78 1 8 ILE MG 1 9 GLY H . . 6.530 2.178 1.886 4.256 . 0 0 "[ . 1 . ]" 1
79 1 9 GLY H 1 9 GLY QA . . 2.550 2.282 2.153 2.310 . 0 0 "[ . 1 . ]" 1
80 1 9 GLY H 1 10 LEU H . . 3.330 2.450 2.218 3.290 . 0 0 "[ . 1 . ]" 1
81 1 9 GLY H 1 11 MET H . . 5.000 4.427 3.774 5.558 0.558 6 1 "[ .+ 1 . ]" 1
82 1 10 LEU H 1 10 LEU HA . . 2.400 2.214 2.205 2.235 . 0 0 "[ . 1 . ]" 1
83 1 10 LEU H 1 10 LEU QB . . 3.800 2.977 2.704 3.310 . 0 0 "[ . 1 . ]" 1
84 1 10 LEU H 1 11 MET H . . 3.480 3.269 2.856 3.480 . 0 0 "[ . 1 . ]" 1
85 1 10 LEU HA 1 10 LEU HG . . 2.830 2.330 2.062 2.826 . 0 0 "[ . 1 . ]" 1
86 1 10 LEU HA 1 11 MET H . . 2.960 2.352 2.251 2.512 . 0 0 "[ . 1 . ]" 1
87 1 10 LEU QB 1 11 MET H . . 4.800 3.986 3.782 4.069 . 0 0 "[ . 1 . ]" 1
88 1 10 LEU QD 1 11 MET H . . 8.100 4.085 3.165 4.578 . 0 0 "[ . 1 . ]" 1
89 1 11 MET H 1 11 MET HB2 . . 3.920 3.087 2.110 3.794 . 0 0 "[ . 1 . ]" 1
90 1 11 MET H 1 11 MET QB . . 3.530 2.603 2.089 2.990 . 0 0 "[ . 1 . ]" 1
91 1 11 MET H 1 11 MET HB3 . . 3.920 3.240 2.260 3.758 . 0 0 "[ . 1 . ]" 1
92 1 11 MET H 1 11 MET QG . . 3.990 2.793 1.993 3.578 . 0 0 "[ . 1 . ]" 1
stop_
save_
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