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 |
|
|
639315 |
6duu   |
30483 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6duu
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 122
_Distance_constraint_stats_list.Viol_count 100
_Distance_constraint_stats_list.Viol_total 72.502
_Distance_constraint_stats_list.Viol_max 0.964
_Distance_constraint_stats_list.Viol_rms 0.0400
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0059
_Distance_constraint_stats_list.Viol_average_violations_only 0.0725
_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 PHE 2.341 0.964 8 3 "[* . +-1]"
1 2 LEU 2.341 0.964 8 3 "[* . +-1]"
1 3 PRO 0.421 0.101 8 0 "[ . 1]"
1 4 ILE 1.011 0.143 8 0 "[ . 1]"
1 5 ILE 0.589 0.143 8 0 "[ . 1]"
1 6 ILE 0.918 0.085 2 0 "[ . 1]"
1 7 ASN 0.636 0.105 8 0 "[ . 1]"
1 8 LEU 1.375 0.194 5 0 "[ . 1]"
1 9 LYS 0.327 0.086 10 0 "[ . 1]"
1 10 ALA 0.005 0.005 10 0 "[ . 1]"
1 11 LEU 0.000 0.000 . 0 "[ . 1]"
1 12 ALA 0.070 0.045 1 0 "[ . 1]"
1 13 ALA 0.000 0.000 . 0 "[ . 1]"
1 14 LEU 0.000 0.000 . 0 "[ . 1]"
1 15 ALA 0.380 0.058 7 0 "[ . 1]"
1 16 LYS 0.310 0.058 7 0 "[ . 1]"
1 17 LYS 0.042 0.042 5 0 "[ . 1]"
1 18 ILE 0.878 0.167 3 0 "[ . 1]"
1 19 LEU 0.739 0.167 3 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 1 PHE H1 1 2 LEU HB2 5.000 . 5.000 4.414 3.264 5.964 0.964 8 3 "[* . +-1]" 1
2 1 1 PHE HA 1 2 LEU H . . 3.400 3.202 2.872 3.538 0.138 8 0 "[ . 1]" 1
3 1 1 PHE HB2 1 2 LEU H 5.000 . 5.000 4.266 3.529 4.489 . 0 0 "[ . 1]" 1
4 1 1 PHE HB2 1 2 LEU MD2 5.000 . 5.000 3.884 3.709 4.069 . 0 0 "[ . 1]" 1
5 1 1 PHE HB3 1 1 PHE HE1 5.000 . 5.000 4.769 4.717 4.843 . 0 0 "[ . 1]" 1
6 1 1 PHE HE1 1 2 LEU MD2 5.000 . 5.000 3.553 2.575 4.122 . 0 0 "[ . 1]" 1
7 1 1 PHE HE2 1 2 LEU MD2 5.000 . 5.000 2.785 2.244 3.697 . 0 0 "[ . 1]" 1
8 1 2 LEU HA 1 3 PRO HD2 2.800 . 2.800 2.074 1.963 2.379 . 0 0 "[ . 1]" 1
9 1 2 LEU HB2 1 3 PRO HD2 5.000 . 5.000 4.412 3.757 4.826 . 0 0 "[ . 1]" 1
10 1 2 LEU HB3 1 3 PRO HD2 5.000 . 5.000 3.408 2.582 4.463 . 0 0 "[ . 1]" 1
11 1 2 LEU MD2 1 3 PRO HD2 5.000 . 5.000 3.562 3.053 3.814 . 0 0 "[ . 1]" 1
12 1 3 PRO HA 1 4 ILE H 5.000 . 5.000 2.239 2.157 2.303 . 0 0 "[ . 1]" 1
13 1 3 PRO HA 1 4 ILE MD 5.000 . 5.000 3.374 3.152 3.657 . 0 0 "[ . 1]" 1
14 1 3 PRO HB2 1 4 ILE H 5.000 . 5.000 3.220 3.093 3.484 . 0 0 "[ . 1]" 1
15 1 3 PRO HG2 1 4 ILE H 5.000 . 5.000 5.040 4.978 5.101 0.101 8 0 "[ . 1]" 1
16 1 4 ILE H 1 4 ILE HB 3.400 . 3.400 2.827 2.747 2.877 . 0 0 "[ . 1]" 1
17 1 4 ILE H 1 4 ILE MD 5.000 . 5.000 2.358 2.176 2.688 . 0 0 "[ . 1]" 1
18 1 4 ILE H 1 5 ILE H 5.000 . 5.000 2.748 2.540 2.865 . 0 0 "[ . 1]" 1
19 1 4 ILE HA 1 4 ILE MD 2.800 . 2.800 2.155 2.097 2.199 . 0 0 "[ . 1]" 1
20 1 4 ILE HA 1 4 ILE MG 2.800 . 2.800 2.197 2.041 2.266 . 0 0 "[ . 1]" 1
21 1 4 ILE HA 1 5 ILE H 3.400 . 3.400 3.458 3.393 3.543 0.143 8 0 "[ . 1]" 1
22 1 5 ILE H 1 5 ILE HB 3.400 . 3.400 2.755 2.647 2.800 . 0 0 "[ . 1]" 1
23 1 5 ILE H 1 5 ILE MD 3.400 . 3.400 2.620 2.255 2.788 . 0 0 "[ . 1]" 1
24 1 5 ILE HA 1 5 ILE MG 2.800 . 2.800 2.208 2.117 2.289 . 0 0 "[ . 1]" 1
25 1 5 ILE HB 1 6 ILE H 5.000 . 5.000 2.682 2.612 2.870 . 0 0 "[ . 1]" 1
26 1 5 ILE HB 1 6 ILE HA 5.000 . 5.000 4.086 3.997 4.194 . 0 0 "[ . 1]" 1
27 1 5 ILE HB 1 6 ILE MD 2.800 . 2.800 2.037 1.905 2.207 . 0 0 "[ . 1]" 1
28 1 5 ILE HB 1 6 ILE HG13 5.000 . 5.000 4.726 4.508 4.966 . 0 0 "[ . 1]" 1
29 1 6 ILE H 1 6 ILE HA 2.800 . 2.800 2.851 2.824 2.885 0.085 2 0 "[ . 1]" 1
30 1 6 ILE H 1 6 ILE HB 3.400 . 3.400 2.935 2.277 3.173 . 0 0 "[ . 1]" 1
31 1 6 ILE H 1 6 ILE MD 2.800 . 2.800 2.171 1.982 2.299 . 0 0 "[ . 1]" 1
32 1 6 ILE H 1 7 ASN H 5.000 . 5.000 2.482 2.339 2.602 . 0 0 "[ . 1]" 1
33 1 6 ILE H 1 7 ASN HB2 5.000 . 5.000 4.532 4.172 4.773 . 0 0 "[ . 1]" 1
34 1 6 ILE HA 1 6 ILE MD 3.400 . 3.400 2.161 1.945 2.462 . 0 0 "[ . 1]" 1
35 1 6 ILE HA 1 7 ASN H 3.400 . 3.400 3.438 3.416 3.462 0.062 3 0 "[ . 1]" 1
36 1 6 ILE HB 1 7 ASN H 3.400 . 3.400 3.181 3.032 3.426 0.026 2 0 "[ . 1]" 1
37 1 6 ILE MD 1 7 ASN H 5.000 . 5.000 4.072 3.919 4.118 . 0 0 "[ . 1]" 1
38 1 7 ASN H 1 7 ASN HB2 3.400 . 3.400 2.304 2.077 2.464 . 0 0 "[ . 1]" 1
39 1 7 ASN H 1 8 LEU H 5.000 . 5.000 2.696 2.664 2.739 . 0 0 "[ . 1]" 1
40 1 7 ASN HA 1 8 LEU H 5.000 . 5.000 3.520 3.502 3.544 . 0 0 "[ . 1]" 1
41 1 7 ASN HA 1 10 ALA H 5.000 . 5.000 3.302 3.143 3.529 . 0 0 "[ . 1]" 1
42 1 7 ASN HB2 1 8 LEU H 5.000 . 5.000 2.716 2.561 3.197 . 0 0 "[ . 1]" 1
43 1 7 ASN HB2 1 8 LEU HB2 5.000 . 5.000 4.941 4.825 5.105 0.105 8 0 "[ . 1]" 1
44 1 7 ASN HB2 1 8 LEU MD1 5.000 . 5.000 2.707 2.302 3.911 . 0 0 "[ . 1]" 1
45 1 7 ASN HD21 1 8 LEU MD1 5.000 . 5.000 4.133 4.015 4.261 . 0 0 "[ . 1]" 1
46 1 8 LEU H 1 8 LEU HB2 2.800 . 2.800 2.318 2.019 2.404 . 0 0 "[ . 1]" 1
47 1 8 LEU H 1 8 LEU MD1 3.400 . 3.400 1.730 1.606 2.161 0.194 5 0 "[ . 1]" 1
48 1 8 LEU H 1 9 LYS H 5.000 . 5.000 2.733 2.608 2.829 . 0 0 "[ . 1]" 1
49 1 8 LEU HA 1 8 LEU MD1 3.400 . 3.400 2.202 2.001 2.607 . 0 0 "[ . 1]" 1
50 1 8 LEU HA 1 9 LYS H 5.000 . 5.000 3.525 3.515 3.546 . 0 0 "[ . 1]" 1
51 1 8 LEU HA 1 9 LYS HE2 5.000 . 5.000 4.698 4.564 4.840 . 0 0 "[ . 1]" 1
52 1 8 LEU HB2 1 9 LYS H 2.800 . 2.800 2.364 2.210 2.522 . 0 0 "[ . 1]" 1
53 1 8 LEU HB2 1 9 LYS HE2 5.000 . 5.000 1.985 1.833 2.381 . 0 0 "[ . 1]" 1
54 1 8 LEU MD1 1 9 LYS H 5.000 . 5.000 3.797 3.566 4.107 . 0 0 "[ . 1]" 1
55 1 8 LEU MD1 1 9 LYS HE2 5.000 . 5.000 4.084 3.912 4.157 . 0 0 "[ . 1]" 1
56 1 8 LEU MD2 1 9 LYS H 5.000 . 5.000 4.140 4.072 4.217 . 0 0 "[ . 1]" 1
57 1 8 LEU MD2 1 9 LYS HE2 5.000 . 5.000 2.746 2.560 3.035 . 0 0 "[ . 1]" 1
58 1 8 LEU HG 1 9 LYS H 5.000 . 5.000 4.904 4.675 5.013 0.013 4 0 "[ . 1]" 1
59 1 9 LYS H 1 9 LYS HB2 2.800 . 2.800 2.730 2.205 2.886 0.086 10 0 "[ . 1]" 1
60 1 9 LYS H 1 9 LYS HD2 5.000 . 5.000 3.814 2.602 4.145 . 0 0 "[ . 1]" 1
61 1 9 LYS H 1 10 ALA H 5.000 . 5.000 2.525 2.468 2.557 . 0 0 "[ . 1]" 1
62 1 9 LYS H 1 10 ALA MB 5.000 . 5.000 4.123 4.090 4.146 . 0 0 "[ . 1]" 1
63 1 9 LYS HA 1 11 LEU H 5.000 . 5.000 4.344 4.266 4.464 . 0 0 "[ . 1]" 1
64 1 9 LYS HB2 1 9 LYS HE2 5.000 . 5.000 4.540 3.645 5.025 0.025 10 0 "[ . 1]" 1
65 1 9 LYS HB2 1 10 ALA H 2.800 . 2.800 2.571 2.490 2.735 . 0 0 "[ . 1]" 1
66 1 10 ALA H 1 10 ALA HA 2.800 . 2.800 2.789 2.781 2.805 0.005 10 0 "[ . 1]" 1
67 1 10 ALA H 1 10 ALA MB 2.800 . 2.800 2.153 2.078 2.228 . 0 0 "[ . 1]" 1
68 1 10 ALA H 1 11 LEU H 5.000 . 5.000 2.740 2.708 2.772 . 0 0 "[ . 1]" 1
69 1 10 ALA HA 1 11 LEU H 5.000 . 5.000 3.548 3.538 3.554 . 0 0 "[ . 1]" 1
70 1 10 ALA HA 1 12 ALA H 5.000 . 5.000 4.516 4.291 4.677 . 0 0 "[ . 1]" 1
71 1 10 ALA MB 1 11 LEU H 5.000 . 5.000 2.380 2.333 2.449 . 0 0 "[ . 1]" 1
72 1 11 LEU H 1 11 LEU HB2 2.800 . 2.800 2.279 2.090 2.536 . 0 0 "[ . 1]" 1
73 1 11 LEU H 1 12 ALA H 5.000 . 5.000 2.606 2.482 2.748 . 0 0 "[ . 1]" 1
74 1 11 LEU HA 1 12 ALA H 5.000 . 5.000 3.544 3.527 3.566 . 0 0 "[ . 1]" 1
75 1 11 LEU HB2 1 12 ALA H 5.000 . 5.000 3.093 2.571 3.787 . 0 0 "[ . 1]" 1
76 1 12 ALA H 1 12 ALA MB 2.800 . 2.800 2.196 2.086 2.256 . 0 0 "[ . 1]" 1
77 1 12 ALA H 1 13 ALA H 5.000 . 5.000 2.657 2.530 2.725 . 0 0 "[ . 1]" 1
78 1 12 ALA HA 1 15 ALA H 3.400 . 3.400 3.340 3.021 3.445 0.045 1 0 "[ . 1]" 1
79 1 12 ALA MB 1 13 ALA H 3.400 . 3.400 2.520 2.423 2.687 . 0 0 "[ . 1]" 1
80 1 13 ALA MB 1 14 LEU HA 5.000 . 5.000 3.813 3.738 3.929 . 0 0 "[ . 1]" 1
81 1 14 LEU H 1 14 LEU MD1 5.000 . 5.000 4.213 4.142 4.279 . 0 0 "[ . 1]" 1
82 1 14 LEU H 1 15 ALA H 3.400 . 3.400 2.685 2.366 2.889 . 0 0 "[ . 1]" 1
83 1 14 LEU HA 1 14 LEU HB2 2.800 . 2.800 2.415 2.329 2.526 . 0 0 "[ . 1]" 1
84 1 14 LEU HA 1 15 ALA H 5.000 . 5.000 3.550 3.525 3.577 . 0 0 "[ . 1]" 1
85 1 14 LEU HB2 1 15 ALA H 5.000 . 5.000 3.723 3.524 3.892 . 0 0 "[ . 1]" 1
86 1 14 LEU MD1 1 15 ALA H 5.000 . 5.000 4.262 4.202 4.318 . 0 0 "[ . 1]" 1
87 1 14 LEU MD2 1 15 ALA H 5.000 . 5.000 2.426 2.083 2.744 . 0 0 "[ . 1]" 1
88 1 14 LEU MD2 1 15 ALA MB 5.000 . 5.000 2.935 2.644 3.180 . 0 0 "[ . 1]" 1
89 1 15 ALA H 1 15 ALA MB 3.400 . 3.400 2.202 2.063 2.244 . 0 0 "[ . 1]" 1
90 1 15 ALA H 1 16 LYS H 5.000 . 5.000 2.814 2.715 2.868 . 0 0 "[ . 1]" 1
91 1 15 ALA HA 1 16 LYS H 5.000 . 5.000 3.555 3.528 3.571 . 0 0 "[ . 1]" 1
92 1 15 ALA HA 1 16 LYS HD2 5.000 . 5.000 4.941 4.724 5.058 0.058 7 0 "[ . 1]" 1
93 1 15 ALA HA 1 16 LYS HE2 5.000 . 5.000 4.714 4.315 5.033 0.033 1 0 "[ . 1]" 1
94 1 15 ALA HA 1 18 ILE H 5.000 . 5.000 3.697 3.453 4.018 . 0 0 "[ . 1]" 1
95 1 15 ALA MB 1 16 LYS H 5.000 . 5.000 2.447 2.328 2.500 . 0 0 "[ . 1]" 1
96 1 15 ALA MB 1 16 LYS HE2 3.400 . 3.400 2.629 2.421 2.686 . 0 0 "[ . 1]" 1
97 1 16 LYS H 1 16 LYS QB 3.400 . 3.400 2.174 2.125 2.253 . 0 0 "[ . 1]" 1
98 1 16 LYS H 1 16 LYS HD2 3.400 . 3.400 2.053 1.847 2.358 . 0 0 "[ . 1]" 1
99 1 16 LYS H 1 17 LYS H 5.000 . 5.000 2.581 2.427 2.826 . 0 0 "[ . 1]" 1
100 1 16 LYS HA 1 17 LYS H 5.000 . 5.000 3.443 3.421 3.480 . 0 0 "[ . 1]" 1
101 1 16 LYS HD2 1 16 LYS HE2 2.800 . 2.800 2.344 2.260 2.431 . 0 0 "[ . 1]" 1
102 1 17 LYS H 1 17 LYS HB2 3.400 . 3.400 2.442 2.136 2.655 . 0 0 "[ . 1]" 1
103 1 17 LYS H 1 17 LYS HD2 5.000 . 5.000 4.657 4.311 4.806 . 0 0 "[ . 1]" 1
104 1 17 LYS H 1 17 LYS HG2 5.000 . 5.000 4.281 3.878 4.410 . 0 0 "[ . 1]" 1
105 1 17 LYS H 1 18 ILE H 3.400 . 3.400 2.567 2.402 2.736 . 0 0 "[ . 1]" 1
106 1 17 LYS H 1 18 ILE MD 5.000 . 5.000 3.626 3.263 3.956 . 0 0 "[ . 1]" 1
107 1 17 LYS H 1 18 ILE MG 5.000 . 5.000 3.925 3.860 3.991 . 0 0 "[ . 1]" 1
108 1 17 LYS HA 1 17 LYS HE2 5.000 . 5.000 4.726 3.710 5.042 0.042 5 0 "[ . 1]" 1
109 1 17 LYS HB2 1 18 ILE H 5.000 . 5.000 3.590 2.551 3.839 . 0 0 "[ . 1]" 1
110 1 17 LYS HE2 1 18 ILE MD 5.000 . 5.000 3.994 3.941 4.072 . 0 0 "[ . 1]" 1
111 1 18 ILE H 1 18 ILE MD 5.000 . 5.000 2.205 1.706 2.703 0.094 7 0 "[ . 1]" 1
112 1 18 ILE H 1 18 ILE HG12 5.000 . 5.000 2.632 2.066 3.610 . 0 0 "[ . 1]" 1
113 1 18 ILE H 1 18 ILE HG13 5.000 . 5.000 3.821 3.625 4.039 . 0 0 "[ . 1]" 1
114 1 18 ILE H 1 19 LEU H 3.400 . 3.400 2.310 2.234 2.559 . 0 0 "[ . 1]" 1
115 1 18 ILE H 1 19 LEU HB2 5.000 . 5.000 4.460 4.058 5.167 0.167 3 0 "[ . 1]" 1
116 1 18 ILE HA 1 18 ILE MG 3.400 . 3.400 2.449 2.348 2.605 . 0 0 "[ . 1]" 1
117 1 18 ILE HA 1 19 LEU H 3.400 . 3.400 3.333 3.244 3.422 0.022 2 0 "[ . 1]" 1
118 1 18 ILE HA 1 19 LEU HB2 5.000 . 5.000 4.833 3.998 5.065 0.065 2 0 "[ . 1]" 1
119 1 18 ILE HA 1 19 LEU HG 5.000 . 5.000 4.865 4.573 5.043 0.043 6 0 "[ . 1]" 1
120 1 19 LEU H 1 19 LEU HB2 3.400 . 3.400 2.886 2.672 3.370 . 0 0 "[ . 1]" 1
121 1 19 LEU H 1 19 LEU HG 5.000 . 5.000 3.803 2.740 4.127 . 0 0 "[ . 1]" 1
122 1 19 LEU HA 1 19 LEU MD2 3.400 . 3.400 2.321 2.054 2.451 . 0 0 "[ . 1]" 1
stop_
save_
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