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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389290 |
1nkf   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1nkf
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 60
_Distance_constraint_stats_list.Viol_count 214
_Distance_constraint_stats_list.Viol_total 277.060
_Distance_constraint_stats_list.Viol_max 0.138
_Distance_constraint_stats_list.Viol_rms 0.0179
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0051
_Distance_constraint_stats_list.Viol_average_violations_only 0.0432
_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 ASP 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 3 LYS 1.103 0.092 23 0 "[ . 1 . 2 . 3]"
1 4 ASP 0.022 0.012 11 0 "[ . 1 . 2 . 3]"
1 5 GLY 0.101 0.028 6 0 "[ . 1 . 2 . 3]"
1 6 ASP 0.123 0.028 6 0 "[ . 1 . 2 . 3]"
1 7 GLY 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 8 TYR 0.140 0.073 18 0 "[ . 1 . 2 . 3]"
1 9 ILE 2.451 0.092 23 0 "[ . 1 . 2 . 3]"
1 10 SER 0.032 0.021 10 0 "[ . 1 . 2 . 3]"
1 11 ALA 0.032 0.021 10 0 "[ . 1 . 2 . 3]"
1 12 ALA 0.250 0.030 14 0 "[ . 1 . 2 . 3]"
1 13 GLU 1.531 0.055 10 0 "[ . 1 . 2 . 3]"
1 14 ALA 4.726 0.138 2 0 "[ . 1 . 2 . 3]"
1 15 ALA 4.805 0.138 2 0 "[ . 1 . 2 . 3]"
1 16 ALA 1.744 0.094 20 0 "[ . 1 . 2 . 3]"
1 17 GLN 1.273 0.066 30 0 "[ . 1 . 2 . 3]"
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 ASP H 1 9 ILE MD 1.800 . 4.000 2.902 2.518 3.131 . 0 0 "[ . 1 . 2 . 3]" 1
2 1 2 ASP H 1 9 ILE QG 1.800 . 4.000 3.650 3.544 3.711 . 0 0 "[ . 1 . 2 . 3]" 1
3 1 2 ASP HA 1 3 LYS H 1.800 . 3.200 2.217 2.185 2.250 . 0 0 "[ . 1 . 2 . 3]" 1
4 1 3 LYS H 1 4 ASP H 1.800 . 3.200 2.493 2.156 2.832 . 0 0 "[ . 1 . 2 . 3]" 1
5 1 3 LYS H 1 9 ILE HA 1.800 . 4.000 4.031 3.914 4.092 0.092 23 0 "[ . 1 . 2 . 3]" 1
6 1 3 LYS H 1 16 ALA MB 1.800 . 6.500 5.284 5.192 5.323 . 0 0 "[ . 1 . 2 . 3]" 1
7 1 3 LYS HA 1 4 ASP H 1.800 . 4.000 3.469 2.984 3.594 . 0 0 "[ . 1 . 2 . 3]" 1
8 1 4 ASP H 1 6 ASP H 1.800 . 4.000 3.763 3.419 4.012 0.012 11 0 "[ . 1 . 2 . 3]" 1
9 1 4 ASP HA 1 5 GLY H 1.800 . 4.000 3.429 3.259 3.593 . 0 0 "[ . 1 . 2 . 3]" 1
10 1 5 GLY H 1 6 ASP H 1.800 . 2.700 2.446 1.945 2.728 0.028 6 0 "[ . 1 . 2 . 3]" 1
11 1 5 GLY HA2 1 6 ASP H 1.800 . 5.500 2.892 2.678 3.094 . 0 0 "[ . 1 . 2 . 3]" 1
12 1 6 ASP H 1 7 GLY H 1.800 . 2.700 2.183 1.949 2.339 . 0 0 "[ . 1 . 2 . 3]" 1
13 1 6 ASP HA 1 7 GLY H 1.800 . 5.500 3.446 3.221 3.580 . 0 0 "[ . 1 . 2 . 3]" 1
14 1 7 GLY H 1 8 TYR H 1.800 . 2.700 2.304 1.887 2.690 . 0 0 "[ . 1 . 2 . 3]" 1
15 1 7 GLY HA3 1 8 TYR H 1.800 . 5.500 3.166 2.639 3.445 . 0 0 "[ . 1 . 2 . 3]" 1
16 1 8 TYR H 1 8 TYR QD 1.800 . 4.000 3.196 2.358 4.002 0.002 30 0 "[ . 1 . 2 . 3]" 1
17 1 8 TYR HA 1 8 TYR QD 1.800 . 4.000 2.846 1.837 3.705 . 0 0 "[ . 1 . 2 . 3]" 1
18 1 8 TYR HA 1 9 ILE H 1.800 . 3.200 2.305 2.181 2.601 . 0 0 "[ . 1 . 2 . 3]" 1
19 1 8 TYR HB2 1 8 TYR QD 1.800 . 2.700 2.406 2.301 2.590 . 0 0 "[ . 1 . 2 . 3]" 1
20 1 8 TYR HB3 1 8 TYR QD 1.800 . 2.700 2.479 2.309 2.773 0.073 18 0 "[ . 1 . 2 . 3]" 1
21 1 8 TYR HB3 1 9 ILE H 1.800 . 5.500 3.257 2.203 4.209 . 0 0 "[ . 1 . 2 . 3]" 1
22 1 9 ILE HA 1 17 GLN HB2 1.800 . 5.500 5.537 5.505 5.566 0.066 30 0 "[ . 1 . 2 . 3]" 1
23 1 9 ILE QG 1 10 SER H 1.800 . 4.500 3.998 3.902 4.049 . 0 0 "[ . 1 . 2 . 3]" 1
24 1 9 ILE QG 1 14 ALA H 1.800 . 5.000 4.504 4.459 4.563 . 0 0 "[ . 1 . 2 . 3]" 1
25 1 9 ILE MG 1 10 SER H 1.800 . 4.000 2.769 2.526 2.943 . 0 0 "[ . 1 . 2 . 3]" 1
26 1 9 ILE MG 1 10 SER HB2 1.800 . 5.500 4.274 4.142 4.398 . 0 0 "[ . 1 . 2 . 3]" 1
27 1 9 ILE MG 1 13 GLU HB2 1.800 . 4.500 3.405 3.203 3.600 . 0 0 "[ . 1 . 2 . 3]" 1
28 1 9 ILE MG 1 13 GLU HG2 1.800 . 4.000 2.684 2.380 2.963 . 0 0 "[ . 1 . 2 . 3]" 1
29 1 9 ILE MG 1 14 ALA H 1.800 . 3.700 1.964 1.848 2.145 . 0 0 "[ . 1 . 2 . 3]" 1
30 1 9 ILE MG 1 14 ALA MB 1.800 . 3.700 1.886 1.717 2.113 0.083 8 0 "[ . 1 . 2 . 3]" 1
31 1 9 ILE MG 1 17 GLN HG2 1.800 . 2.700 1.996 1.875 2.146 . 0 0 "[ . 1 . 2 . 3]" 1
32 1 10 SER H 1 13 GLU H 1.800 . 5.500 3.844 3.770 3.940 . 0 0 "[ . 1 . 2 . 3]" 1
33 1 10 SER H 1 13 GLU HB2 1.800 . 4.000 2.187 2.048 2.295 . 0 0 "[ . 1 . 2 . 3]" 1
34 1 10 SER H 1 13 GLU HG2 1.800 . 4.000 3.423 3.278 3.598 . 0 0 "[ . 1 . 2 . 3]" 1
35 1 10 SER HA 1 11 ALA H 1.800 . 2.700 2.595 2.396 2.721 0.021 10 0 "[ . 1 . 2 . 3]" 1
36 1 10 SER HB2 1 11 ALA H 1.800 . 4.000 3.304 3.121 3.650 . 0 0 "[ . 1 . 2 . 3]" 1
37 1 10 SER HB3 1 11 ALA H 1.800 . 2.700 2.183 1.944 2.615 . 0 0 "[ . 1 . 2 . 3]" 1
38 1 10 SER HB3 1 12 ALA H 1.800 . 5.500 3.824 3.474 4.018 . 0 0 "[ . 1 . 2 . 3]" 1
39 1 10 SER HB3 1 13 GLU H 1.800 . 4.000 3.607 3.518 3.766 . 0 0 "[ . 1 . 2 . 3]" 1
40 1 11 ALA H 1 12 ALA H 1.800 . 4.000 3.103 2.925 3.286 . 0 0 "[ . 1 . 2 . 3]" 1
41 1 11 ALA HA 1 14 ALA H 1.800 . 4.000 3.706 3.523 3.891 . 0 0 "[ . 1 . 2 . 3]" 1
42 1 11 ALA MB 1 12 ALA H 1.800 . 3.200 1.997 1.839 2.368 . 0 0 "[ . 1 . 2 . 3]" 1
43 1 12 ALA H 1 13 GLU H 1.800 . 2.700 2.687 2.548 2.730 0.030 14 0 "[ . 1 . 2 . 3]" 1
44 1 12 ALA H 1 14 ALA H 1.800 . 5.500 4.790 4.639 4.864 . 0 0 "[ . 1 . 2 . 3]" 1
45 1 12 ALA HA 1 16 ALA H 1.800 . 5.500 4.989 4.592 5.361 . 0 0 "[ . 1 . 2 . 3]" 1
46 1 12 ALA MB 1 13 GLU H 1.800 . 4.000 2.954 2.838 3.074 . 0 0 "[ . 1 . 2 . 3]" 1
47 1 13 GLU H 1 14 ALA H 1.800 . 2.700 2.708 2.593 2.740 0.040 20 0 "[ . 1 . 2 . 3]" 1
48 1 13 GLU HA 1 14 ALA H 1.800 . 5.500 3.578 3.568 3.585 . 0 0 "[ . 1 . 2 . 3]" 1
49 1 13 GLU HA 1 16 ALA H 1.800 . 5.500 3.399 3.304 3.534 . 0 0 "[ . 1 . 2 . 3]" 1
50 1 13 GLU HA 1 16 ALA MB 1.800 . 4.500 3.019 2.785 3.302 . 0 0 "[ . 1 . 2 . 3]" 1
51 1 13 GLU HG2 1 14 ALA H 1.800 . 4.000 4.025 3.942 4.055 0.055 10 0 "[ . 1 . 2 . 3]" 1
52 1 14 ALA H 1 15 ALA H 1.800 . 2.700 2.807 2.782 2.838 0.138 2 0 "[ . 1 . 2 . 3]" 1
53 1 14 ALA MB 1 15 ALA H 1.800 . 3.200 2.576 2.458 2.694 . 0 0 "[ . 1 . 2 . 3]" 1
54 1 15 ALA H 1 16 ALA H 1.800 . 2.700 2.753 2.717 2.794 0.094 20 0 "[ . 1 . 2 . 3]" 1
55 1 16 ALA H 1 17 GLN H 1.800 . 2.700 2.225 2.198 2.259 . 0 0 "[ . 1 . 2 . 3]" 1
56 1 16 ALA H 1 17 GLN HE22 1.800 . 4.000 3.948 3.821 4.023 0.023 29 0 "[ . 1 . 2 . 3]" 1
57 1 16 ALA HA 1 17 GLN H 1.800 . 4.000 3.495 3.436 3.546 . 0 0 "[ . 1 . 2 . 3]" 1
58 1 16 ALA MB 1 17 GLN H 1.800 . 4.500 2.865 2.674 3.039 . 0 0 "[ . 1 . 2 . 3]" 1
59 1 17 GLN H 1 17 GLN HE21 1.800 . 4.000 2.608 1.941 3.223 . 0 0 "[ . 1 . 2 . 3]" 1
60 1 17 GLN H 1 17 GLN HE22 1.800 . 4.000 3.508 3.173 3.825 . 0 0 "[ . 1 . 2 . 3]" 1
stop_
save_
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