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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424360 |
2fxz   |
7011 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2fxz
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 120
_Distance_constraint_stats_list.Viol_count 264
_Distance_constraint_stats_list.Viol_total 98.605
_Distance_constraint_stats_list.Viol_max 0.124
_Distance_constraint_stats_list.Viol_rms 0.0144
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0037
_Distance_constraint_stats_list.Viol_average_violations_only 0.0249
_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 LYS 0.504 0.050 5 0 "[ . 1 .]"
1 2 MET 0.429 0.054 5 0 "[ . 1 .]"
1 3 VAL 0.286 0.069 14 0 "[ . 1 .]"
1 4 ASN 0.010 0.003 5 0 "[ . 1 .]"
1 5 GLU 0.123 0.008 5 0 "[ . 1 .]"
1 6 ALA 1.614 0.039 5 0 "[ . 1 .]"
1 7 LEU 1.062 0.039 5 0 "[ . 1 .]"
1 8 VAL 0.709 0.045 14 0 "[ . 1 .]"
1 9 ARG 3.008 0.055 4 0 "[ . 1 .]"
1 10 GLN 2.035 0.124 3 0 "[ . 1 .]"
1 11 GLY 1.966 0.124 3 0 "[ . 1 .]"
1 12 LEU 0.085 0.007 15 0 "[ . 1 .]"
1 13 ALA 0.011 0.007 15 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 LYS HA 1 1 LYS HG2 3.400 . 3.500 3.144 2.741 3.539 0.039 1 0 "[ . 1 .]" 1
2 1 1 LYS HA 1 2 MET H 2.600 . 3.500 2.982 2.168 3.550 0.050 5 0 "[ . 1 .]" 1
3 1 1 LYS HB2 1 1 LYS HE3 . . 3.500 3.104 2.577 3.495 . 0 0 "[ . 1 .]" 1
4 1 1 LYS HB2 1 1 LYS HG2 3.000 . 3.500 2.939 2.819 3.010 . 0 0 "[ . 1 .]" 1
5 1 1 LYS HB2 1 2 MET H 3.400 . 3.500 3.247 2.066 3.519 0.019 7 0 "[ . 1 .]" 1
6 1 1 LYS HE3 1 1 LYS HG2 3.000 . 3.500 3.186 2.597 3.501 0.001 7 0 "[ . 1 .]" 1
7 1 1 LYS HG2 1 2 MET H 4.100 . 5.300 3.069 1.992 4.732 . 0 0 "[ . 1 .]" 1
8 1 1 LYS HG2 1 3 VAL H 5.500 . 6.500 6.292 5.806 6.502 0.002 4 0 "[ . 1 .]" 1
9 1 2 MET H 1 2 MET HB2 3.200 . 3.500 2.642 2.146 2.968 . 0 0 "[ . 1 .]" 1
10 1 2 MET H 1 2 MET ME 3.900 . 5.300 5.006 4.405 5.300 0.000 9 0 "[ . 1 .]" 1
11 1 2 MET H 1 2 MET HG3 3.600 . 5.300 3.848 2.715 5.118 . 0 0 "[ . 1 .]" 1
12 1 2 MET H 1 3 VAL H 4.900 . 5.300 4.409 4.187 4.636 . 0 0 "[ . 1 .]" 1
13 1 2 MET HA 1 2 MET HB2 2.800 . 3.500 2.974 2.870 3.017 . 0 0 "[ . 1 .]" 1
14 1 2 MET HA 1 2 MET ME 3.700 . 5.300 3.187 2.057 4.013 . 0 0 "[ . 1 .]" 1
15 1 2 MET HA 1 2 MET HG3 3.200 . 3.500 3.316 2.994 3.554 0.054 5 0 "[ . 1 .]" 1
16 1 2 MET HA 1 3 VAL H 2.600 . 3.500 2.452 2.178 2.646 . 0 0 "[ . 1 .]" 1
17 1 2 MET HA 1 5 GLU H 5.100 . 5.300 4.721 4.326 5.099 . 0 0 "[ . 1 .]" 1
18 1 2 MET HB2 1 5 GLU H 3.200 . 3.500 3.209 2.796 3.500 . 0 0 "[ . 1 .]" 1
19 1 2 MET ME 1 3 VAL MG2 3.400 . 3.500 3.289 2.487 3.500 0.000 14 0 "[ . 1 .]" 1
20 1 3 VAL H 1 3 VAL HA 2.700 . 3.500 2.853 2.798 2.942 . 0 0 "[ . 1 .]" 1
21 1 3 VAL H 1 3 VAL HB 2.900 . 3.500 2.893 2.597 3.569 0.069 14 0 "[ . 1 .]" 1
22 1 3 VAL H 1 3 VAL MG2 3.600 . 5.300 2.168 1.934 2.563 . 0 0 "[ . 1 .]" 1
23 1 3 VAL H 1 5 GLU H 3.900 . 5.300 4.001 3.617 4.247 . 0 0 "[ . 1 .]" 1
24 1 3 VAL HA 1 3 VAL MG2 . . 3.500 2.618 2.384 3.190 . 0 0 "[ . 1 .]" 1
25 1 3 VAL HA 1 4 ASN H 2.600 . 3.500 3.499 3.494 3.501 0.001 5 0 "[ . 1 .]" 1
26 1 3 VAL HA 1 6 ALA MB . . 3.500 2.767 2.160 3.063 . 0 0 "[ . 1 .]" 1
27 1 3 VAL HB 1 4 ASN H 3.500 . 5.300 3.051 2.810 3.699 . 0 0 "[ . 1 .]" 1
28 1 3 VAL MG2 1 4 ASN H 4.300 . 5.300 3.300 1.978 3.805 . 0 0 "[ . 1 .]" 1
29 1 3 VAL MG2 1 5 GLU H 5.800 . 6.500 4.969 4.127 5.263 . 0 0 "[ . 1 .]" 1
30 1 3 VAL MG2 1 6 ALA H 3.600 . 5.300 5.163 4.853 5.302 0.002 5 0 "[ . 1 .]" 1
31 1 4 ASN H 1 4 ASN HB2 3.800 . 5.300 2.661 2.155 3.598 . 0 0 "[ . 1 .]" 1
32 1 4 ASN H 1 4 ASN HB3 3.800 . 5.300 2.985 2.539 3.602 . 0 0 "[ . 1 .]" 1
33 1 4 ASN H 1 5 GLU H 3.200 . 3.500 2.546 2.373 2.665 . 0 0 "[ . 1 .]" 1
34 1 4 ASN HA 1 5 GLU H 2.800 . 3.500 3.498 3.491 3.503 0.003 5 0 "[ . 1 .]" 1
35 1 4 ASN HA 1 6 ALA H 4.900 . 5.300 4.208 4.079 4.456 . 0 0 "[ . 1 .]" 1
36 1 4 ASN HA 1 7 LEU HB2 3.600 . 5.300 2.854 2.674 3.289 . 0 0 "[ . 1 .]" 1
37 1 4 ASN HB3 1 5 GLU H 5.000 . 5.300 3.412 2.803 4.127 . 0 0 "[ . 1 .]" 1
38 1 4 ASN HD21 1 8 VAL MG2 5.600 . 6.500 5.075 2.964 6.500 . 0 0 "[ . 1 .]" 1
39 1 5 GLU H 1 5 GLU HB2 3.200 . 3.500 2.298 2.109 2.501 . 0 0 "[ . 1 .]" 1
40 1 5 GLU H 1 5 GLU HG2 3.700 . 5.300 3.438 2.317 4.638 . 0 0 "[ . 1 .]" 1
41 1 5 GLU H 1 6 ALA H 3.800 . 5.300 2.463 2.225 2.574 . 0 0 "[ . 1 .]" 1
42 1 5 GLU HA 1 5 GLU HB2 3.000 . 3.500 2.986 2.763 3.025 . 0 0 "[ . 1 .]" 1
43 1 5 GLU HA 1 5 GLU HG2 3.000 . 3.500 2.460 2.134 3.134 . 0 0 "[ . 1 .]" 1
44 1 5 GLU HA 1 6 ALA H 3.200 . 3.500 3.492 3.484 3.496 . 0 0 "[ . 1 .]" 1
45 1 5 GLU HA 1 8 VAL H 3.400 . 3.500 3.461 3.432 3.480 . 0 0 "[ . 1 .]" 1
46 1 5 GLU HA 1 8 VAL HB 2.700 . 3.500 3.508 3.506 3.508 0.008 5 0 "[ . 1 .]" 1
47 1 5 GLU HA 1 8 VAL MG2 4.000 . 5.300 2.822 2.771 2.953 . 0 0 "[ . 1 .]" 1
48 1 5 GLU HB2 1 6 ALA H 3.100 . 3.500 2.986 2.855 3.503 0.003 5 0 "[ . 1 .]" 1
49 1 6 ALA H 1 6 ALA HA 2.900 . 3.500 2.880 2.877 2.882 . 0 0 "[ . 1 .]" 1
50 1 6 ALA H 1 7 LEU H 3.500 . 3.500 2.546 2.543 2.555 . 0 0 "[ . 1 .]" 1
51 1 6 ALA H 1 7 LEU HA 3.900 . 5.300 5.042 5.036 5.050 . 0 0 "[ . 1 .]" 1
52 1 6 ALA HA 1 7 LEU H 3.700 . 5.300 3.280 3.277 3.283 . 0 0 "[ . 1 .]" 1
53 1 6 ALA HA 1 7 LEU HB2 3.900 . 5.300 5.337 5.336 5.339 0.039 5 0 "[ . 1 .]" 1
54 1 6 ALA HA 1 9 ARG H 3.000 . 3.500 3.536 3.533 3.538 0.038 3 0 "[ . 1 .]" 1
55 1 6 ALA HA 1 9 ARG HB2 4.200 . 5.300 4.453 4.442 4.470 . 0 0 "[ . 1 .]" 1
56 1 6 ALA HA 1 9 ARG HB3 2.700 . 3.500 3.507 3.506 3.509 0.009 5 0 "[ . 1 .]" 1
57 1 6 ALA HA 1 9 ARG HD2 3.300 . 3.500 3.527 3.524 3.529 0.029 3 0 "[ . 1 .]" 1
58 1 6 ALA HA 1 9 ARG HG2 3.700 . 5.300 1.824 1.814 1.830 . 0 0 "[ . 1 .]" 1
59 1 6 ALA HA 1 9 ARG HG3 4.000 . 5.300 2.769 2.734 2.825 . 0 0 "[ . 1 .]" 1
60 1 6 ALA MB 1 7 LEU H 4.400 . 5.300 3.295 3.283 3.311 . 0 0 "[ . 1 .]" 1
61 1 6 ALA MB 1 9 ARG H 5.800 . 6.500 4.778 4.770 4.782 . 0 0 "[ . 1 .]" 1
62 1 7 LEU H 1 7 LEU HB2 3.300 . 3.500 2.296 2.291 2.304 . 0 0 "[ . 1 .]" 1
63 1 7 LEU HA 1 7 LEU MD2 3.500 . 5.300 3.772 3.767 3.776 . 0 0 "[ . 1 .]" 1
64 1 7 LEU HA 1 7 LEU HG 3.100 . 3.500 2.530 2.491 2.602 . 0 0 "[ . 1 .]" 1
65 1 7 LEU HA 1 8 VAL H 3.400 . 3.500 3.495 3.492 3.496 . 0 0 "[ . 1 .]" 1
66 1 7 LEU HA 1 9 ARG HG3 2.900 . 3.500 3.533 3.530 3.538 0.038 9 0 "[ . 1 .]" 1
67 1 7 LEU HA 1 10 GLN HB2 3.800 . 5.300 4.950 4.753 5.221 . 0 0 "[ . 1 .]" 1
68 1 7 LEU HA 1 10 GLN HB3 4.500 3.000 5.300 3.791 3.702 3.908 . 0 0 "[ . 1 .]" 1
69 1 7 LEU HB2 1 8 VAL MG2 3.500 . 5.300 4.019 3.971 4.034 . 0 0 "[ . 1 .]" 1
70 1 7 LEU HG 1 8 VAL HA 4.400 . 5.300 5.291 5.263 5.300 0.000 3 0 "[ . 1 .]" 1
71 1 8 VAL H 1 8 VAL HB 3.000 . 3.500 2.631 2.606 2.641 . 0 0 "[ . 1 .]" 1
72 1 8 VAL H 1 8 VAL MG2 3.900 . 5.300 1.962 1.944 1.966 . 0 0 "[ . 1 .]" 1
73 1 8 VAL H 1 9 ARG H 3.400 . 3.500 2.462 2.447 2.470 . 0 0 "[ . 1 .]" 1
74 1 8 VAL HA 1 8 VAL MG2 3.400 . 3.500 2.468 2.453 2.514 . 0 0 "[ . 1 .]" 1
75 1 8 VAL HA 1 9 ARG H 3.000 . 3.500 3.484 3.478 3.487 . 0 0 "[ . 1 .]" 1
76 1 8 VAL HA 1 10 GLN H 4.800 . 5.300 3.923 3.817 4.090 . 0 0 "[ . 1 .]" 1
77 1 8 VAL HA 1 12 LEU H 4.600 . 5.300 2.361 2.243 2.667 . 0 0 "[ . 1 .]" 1
78 1 8 VAL HA 1 13 ALA H 3.600 . 5.300 3.599 3.420 3.773 . 0 0 "[ . 1 .]" 1
79 1 8 VAL HB 1 9 ARG H 3.100 . 3.500 2.860 2.837 2.898 . 0 0 "[ . 1 .]" 1
80 1 8 VAL MG2 1 9 ARG HA 3.500 . 5.300 5.337 5.333 5.345 0.045 14 0 "[ . 1 .]" 1
81 1 8 VAL MG2 1 12 LEU HB3 2.800 . 3.500 3.503 3.501 3.505 0.005 2 0 "[ . 1 .]" 1
82 1 9 ARG H 1 9 ARG HB2 3.200 . 3.500 3.554 3.553 3.555 0.055 4 0 "[ . 1 .]" 1
83 1 9 ARG H 1 9 ARG HB3 3.200 . 3.500 2.636 2.633 2.646 . 0 0 "[ . 1 .]" 1
84 1 9 ARG H 1 9 ARG HG2 3.700 . 5.300 3.001 2.969 3.021 . 0 0 "[ . 1 .]" 1
85 1 9 ARG H 1 9 ARG HG3 3.900 . 5.300 1.933 1.923 1.949 . 0 0 "[ . 1 .]" 1
86 1 9 ARG H 1 10 GLN H 3.500 . 3.500 2.634 2.615 2.645 . 0 0 "[ . 1 .]" 1
87 1 9 ARG H 1 10 GLN HA 3.500 . 5.300 5.274 5.255 5.283 . 0 0 "[ . 1 .]" 1
88 1 9 ARG HA 1 10 GLN H 3.000 . 3.500 3.487 3.470 3.509 0.009 5 0 "[ . 1 .]" 1
89 1 9 ARG HA 1 12 LEU H 4.300 . 5.300 5.241 4.928 5.304 0.004 3 0 "[ . 1 .]" 1
90 1 9 ARG HB2 1 9 ARG HD2 3.500 . 5.300 3.531 3.515 3.540 . 0 0 "[ . 1 .]" 1
91 1 9 ARG HB2 1 10 GLN H 3.800 . 5.300 3.805 3.708 3.868 . 0 0 "[ . 1 .]" 1
92 1 9 ARG HB3 1 9 ARG HD2 4.000 . 5.300 4.138 4.113 4.151 . 0 0 "[ . 1 .]" 1
93 1 9 ARG HB3 1 10 GLN H 3.800 . 5.300 4.110 4.037 4.160 . 0 0 "[ . 1 .]" 1
94 1 9 ARG HD2 1 9 ARG HG2 3.000 . 3.500 2.412 2.385 2.428 . 0 0 "[ . 1 .]" 1
95 1 9 ARG HD2 1 9 ARG HG3 2.900 . 3.500 2.458 2.442 2.490 . 0 0 "[ . 1 .]" 1
96 1 9 ARG HD2 1 10 GLN HG3 4.700 . 5.300 5.304 5.302 5.305 0.005 13 0 "[ . 1 .]" 1
97 1 10 GLN H 1 10 GLN HB2 3.200 . 3.500 2.959 2.815 3.084 . 0 0 "[ . 1 .]" 1
98 1 10 GLN H 1 10 GLN HB3 3.900 . 5.300 2.658 2.618 2.689 . 0 0 "[ . 1 .]" 1
99 1 10 GLN H 1 10 GLN HG2 3.800 . 5.300 4.463 4.439 4.477 . 0 0 "[ . 1 .]" 1
100 1 10 GLN H 1 10 GLN HG3 3.700 . 5.300 4.730 4.631 4.829 . 0 0 "[ . 1 .]" 1
101 1 10 GLN HA 1 10 GLN HB2 2.900 . 3.500 2.488 2.469 2.502 . 0 0 "[ . 1 .]" 1
102 1 10 GLN HA 1 10 GLN HG2 4.000 . 5.300 2.855 2.758 2.933 . 0 0 "[ . 1 .]" 1
103 1 10 GLN HA 1 10 GLN HG3 3.600 . 5.300 2.694 2.584 2.838 . 0 0 "[ . 1 .]" 1
104 1 10 GLN HA 1 12 LEU H 4.300 . 5.300 4.587 4.035 4.930 . 0 0 "[ . 1 .]" 1
105 1 10 GLN HA 1 13 ALA H 3.800 . 5.300 3.616 3.482 3.778 . 0 0 "[ . 1 .]" 1
106 1 10 GLN HB2 1 11 GLY HA2 3.800 . 5.300 5.421 5.419 5.424 0.124 3 0 "[ . 1 .]" 1
107 1 10 GLN HB3 1 11 GLY HA2 3.500 . 5.300 3.998 3.974 4.034 . 0 0 "[ . 1 .]" 1
108 1 10 GLN HG2 1 11 GLY HA2 3.100 . 3.500 3.510 3.506 3.512 0.012 14 0 "[ . 1 .]" 1
109 1 11 GLY H 1 12 LEU H 3.400 . 3.500 2.971 2.847 3.043 . 0 0 "[ . 1 .]" 1
110 1 11 GLY HA3 1 12 LEU H 3.300 . 3.500 2.777 2.640 3.016 . 0 0 "[ . 1 .]" 1
111 1 11 GLY HA3 1 13 ALA H 3.600 . 5.300 4.606 4.468 4.878 . 0 0 "[ . 1 .]" 1
112 1 12 LEU H 1 12 LEU HA 3.000 . 3.500 2.907 2.879 2.947 . 0 0 "[ . 1 .]" 1
113 1 12 LEU H 1 12 LEU HB3 2.700 . 3.500 2.571 2.407 2.837 . 0 0 "[ . 1 .]" 1
114 1 12 LEU H 1 12 LEU MD2 5.000 . 5.300 4.090 3.844 4.454 . 0 0 "[ . 1 .]" 1
115 1 12 LEU HA 1 12 LEU MD2 4.500 . 5.300 3.577 3.382 3.780 . 0 0 "[ . 1 .]" 1
116 1 12 LEU HA 1 13 ALA H 2.800 . 3.500 3.494 3.489 3.507 0.007 15 0 "[ . 1 .]" 1
117 1 12 LEU HB3 1 12 LEU MD2 2.500 . 2.700 2.167 2.000 2.445 . 0 0 "[ . 1 .]" 1
118 1 12 LEU HB3 1 13 ALA H 2.700 . 3.500 2.855 2.776 2.899 . 0 0 "[ . 1 .]" 1
119 1 12 LEU MD2 1 13 ALA H 4.900 . 5.300 3.737 3.056 4.839 . 0 0 "[ . 1 .]" 1
120 1 13 ALA H 1 13 ALA HA 2.900 . 3.500 2.888 2.797 2.947 . 0 0 "[ . 1 .]" 1
stop_
save_
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