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 |
|
|
566717 |
2md2   |
19469 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2md2
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 95
_Distance_constraint_stats_list.Viol_count 358
_Distance_constraint_stats_list.Viol_total 539.234
_Distance_constraint_stats_list.Viol_max 0.558
_Distance_constraint_stats_list.Viol_rms 0.1037
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0568
_Distance_constraint_stats_list.Viol_average_violations_only 0.1506
_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 TRP 21.848 0.558 8 10 [**-****+**]
1 2 LYS 11.482 0.325 6 0 "[ . 1]"
1 3 LEU 17.465 0.425 6 0 "[ . 1]"
1 4 LEU 13.344 0.370 9 0 "[ . 1]"
1 5 SER 15.756 0.558 8 10 [**-****+**]
1 6 LYS 12.623 0.328 10 0 "[ . 1]"
1 7 ALA 4.551 0.220 6 0 "[ . 1]"
1 8 GLN 3.723 0.173 6 0 "[ . 1]"
1 9 GLU 2.106 0.194 7 0 "[ . 1]"
1 10 LYS 0.000 0.000 . 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 TRP H1 1 1 TRP QB . . 3.500 3.217 3.216 3.217 . 0 0 "[ . 1]" 1
2 1 1 TRP H1 1 2 LYS H . . 3.800 3.936 3.929 3.942 0.142 9 0 "[ . 1]" 1
3 1 1 TRP HA 1 1 TRP HD1 . . 4.200 2.079 2.067 2.086 . 0 0 "[ . 1]" 1
4 1 1 TRP HA 1 1 TRP HE1 . . 4.900 4.595 4.583 4.602 . 0 0 "[ . 1]" 1
5 1 1 TRP HA 1 2 LYS H . . 3.300 2.188 2.185 2.190 . 0 0 "[ . 1]" 1
6 1 1 TRP HA 1 3 LEU H . . 4.400 4.176 4.130 4.233 . 0 0 "[ . 1]" 1
7 1 1 TRP HA 1 4 LEU H . . 4.000 4.269 4.242 4.300 0.300 10 0 "[ . 1]" 1
8 1 1 TRP HA 1 5 SER H . . 4.400 4.934 4.924 4.958 0.558 8 10 [**-****+**] 1
9 1 1 TRP QB 1 1 TRP HE1 . . 4.400 4.585 4.584 4.585 0.185 6 0 "[ . 1]" 1
10 1 1 TRP QB 1 2 LYS H . . 3.300 3.621 3.618 3.625 0.325 6 0 "[ . 1]" 1
11 1 1 TRP QB 1 3 LEU H . . 4.100 3.552 3.482 3.633 . 0 0 "[ . 1]" 1
12 1 1 TRP QB 1 4 LEU H . . 4.600 2.534 2.497 2.578 . 0 0 "[ . 1]" 1
13 1 1 TRP QB 1 5 SER H . . 4.900 3.935 3.916 3.963 . 0 0 "[ . 1]" 1
14 1 1 TRP HD1 1 2 LYS H . . 3.200 1.921 1.911 1.941 . 0 0 "[ . 1]" 1
15 1 1 TRP HD1 1 2 LYS QB . . 3.800 3.552 3.235 3.720 . 0 0 "[ . 1]" 1
16 1 1 TRP HD1 1 3 LEU QB . . 4.500 4.582 4.569 4.591 0.091 1 0 "[ . 1]" 1
17 1 1 TRP HD1 1 3 LEU QD . . 4.000 4.042 4.030 4.054 0.054 6 0 "[ . 1]" 1
18 1 1 TRP HE1 1 3 LEU QB . . 4.000 4.157 4.154 4.161 0.161 6 0 "[ . 1]" 1
19 1 1 TRP HE3 1 3 LEU QB . . 3.800 3.405 3.373 3.441 . 0 0 "[ . 1]" 1
20 1 1 TRP HE3 1 3 LEU QD . . 3.800 4.121 4.113 4.131 0.331 1 0 "[ . 1]" 1
21 1 1 TRP HH2 1 3 LEU QB . . 3.800 3.938 3.907 3.975 0.175 6 0 "[ . 1]" 1
22 1 1 TRP HH2 1 3 LEU QD . . 3.800 2.546 2.532 2.566 . 0 0 "[ . 1]" 1
23 1 1 TRP HZ2 1 3 LEU QB . . 4.000 3.886 3.868 3.909 . 0 0 "[ . 1]" 1
24 1 1 TRP HZ2 1 3 LEU QD . . 3.800 2.256 2.246 2.261 . 0 0 "[ . 1]" 1
25 1 1 TRP HZ3 1 3 LEU QB . . 4.000 3.690 3.651 3.735 . 0 0 "[ . 1]" 1
26 1 1 TRP HZ3 1 3 LEU QD . . 4.000 3.451 3.424 3.476 . 0 0 "[ . 1]" 1
27 1 2 LYS H 1 2 LYS QB . . 3.800 2.503 2.201 2.642 . 0 0 "[ . 1]" 1
28 1 2 LYS H 1 2 LYS QD . . 3.800 2.296 2.097 2.389 . 0 0 "[ . 1]" 1
29 1 2 LYS H 1 2 LYS QG . . 3.800 2.477 2.022 3.458 . 0 0 "[ . 1]" 1
30 1 2 LYS H 1 3 LEU H . . 2.800 2.846 2.827 2.873 0.073 6 0 "[ . 1]" 1
31 1 2 LYS HA 1 3 LEU H . . 4.400 3.546 3.539 3.554 . 0 0 "[ . 1]" 1
32 1 2 LYS HA 1 4 LEU H . . 3.600 3.852 3.819 3.870 0.270 1 0 "[ . 1]" 1
33 1 2 LYS HA 1 5 SER H . . 4.200 3.201 3.137 3.254 . 0 0 "[ . 1]" 1
34 1 2 LYS QB 1 3 LEU H . . 4.100 2.509 2.406 2.640 . 0 0 "[ . 1]" 1
35 1 2 LYS QB 1 4 LEU H . . 4.200 4.336 4.305 4.365 0.165 7 0 "[ . 1]" 1
36 1 2 LYS QB 1 5 SER H . . 4.700 4.628 4.581 4.681 . 0 0 "[ . 1]" 1
37 1 2 LYS QB 1 6 LYS H . . 4.400 4.573 4.528 4.641 0.241 10 0 "[ . 1]" 1
38 1 2 LYS QD 1 3 LEU H . . 4.400 4.386 4.239 4.451 0.051 3 0 "[ . 1]" 1
39 1 2 LYS QD 1 5 SER H . . 4.600 4.654 4.624 4.675 0.075 2 0 "[ . 1]" 1
40 1 2 LYS QG 1 3 LEU H . . 4.600 4.033 3.794 4.514 . 0 0 "[ . 1]" 1
41 1 3 LEU H 1 3 LEU QB . . 3.800 2.211 2.208 2.214 . 0 0 "[ . 1]" 1
42 1 3 LEU H 1 3 LEU QD . . 3.800 2.161 2.117 2.203 . 0 0 "[ . 1]" 1
43 1 3 LEU H 1 4 LEU H . . 3.800 2.550 2.508 2.596 . 0 0 "[ . 1]" 1
44 1 3 LEU HA 1 4 LEU H . . 3.300 3.401 3.394 3.411 0.111 6 0 "[ . 1]" 1
45 1 3 LEU HA 1 5 SER H . . 4.400 4.283 4.252 4.337 . 0 0 "[ . 1]" 1
46 1 3 LEU HA 1 6 LYS H . . 3.600 3.687 3.655 3.737 0.137 6 0 "[ . 1]" 1
47 1 3 LEU QB 1 5 SER H . . 4.700 4.758 4.739 4.770 0.070 6 0 "[ . 1]" 1
48 1 3 LEU QD 1 4 LEU H . . 4.200 3.909 3.904 3.913 . 0 0 "[ . 1]" 1
49 1 3 LEU QD 1 5 SER H . . 4.500 4.898 4.884 4.925 0.425 6 0 "[ . 1]" 1
50 1 3 LEU QD 1 6 LYS H . . 4.400 4.687 4.652 4.728 0.328 10 0 "[ . 1]" 1
51 1 4 LEU H 1 4 LEU QB . . 3.800 2.334 2.246 2.355 . 0 0 "[ . 1]" 1
52 1 4 LEU H 1 4 LEU QD . . 3.800 3.637 3.450 3.813 0.013 3 0 "[ . 1]" 1
53 1 4 LEU H 1 4 LEU HG . . 4.400 4.641 4.426 4.770 0.370 9 0 "[ . 1]" 1
54 1 4 LEU H 1 5 SER H . . 2.800 2.084 2.065 2.111 . 0 0 "[ . 1]" 1
55 1 4 LEU HA 1 5 SER H . . 3.300 3.448 3.444 3.464 0.164 6 0 "[ . 1]" 1
56 1 4 LEU HA 1 6 LYS H . . 4.200 4.170 4.048 4.244 0.044 2 0 "[ . 1]" 1
57 1 4 LEU QD 1 5 SER H . . 4.000 3.408 2.967 3.866 . 0 0 "[ . 1]" 1
58 1 4 LEU QD 1 6 LYS H . . 4.400 4.527 4.444 4.695 0.295 10 0 "[ . 1]" 1
59 1 4 LEU QD 1 7 ALA H . . 4.400 4.419 4.310 4.620 0.220 6 0 "[ . 1]" 1
60 1 5 SER H 1 5 SER QB . . 3.300 2.442 2.394 2.501 . 0 0 "[ . 1]" 1
61 1 5 SER H 1 6 LYS H . . 2.800 2.165 2.115 2.275 . 0 0 "[ . 1]" 1
62 1 5 SER HA 1 6 LYS H . . 3.300 3.418 3.388 3.457 0.157 6 0 "[ . 1]" 1
63 1 5 SER HA 1 7 ALA H . . 4.400 3.504 3.426 3.580 . 0 0 "[ . 1]" 1
64 1 5 SER HA 1 8 GLN H . . 3.400 3.553 3.526 3.573 0.173 6 0 "[ . 1]" 1
65 1 5 SER QB 1 6 LYS H . . 3.800 3.037 2.914 3.123 . 0 0 "[ . 1]" 1
66 1 5 SER QB 1 7 ALA H . . 4.400 4.512 4.446 4.563 0.163 9 0 "[ . 1]" 1
67 1 6 LYS H 1 6 LYS QB . . 3.800 2.103 2.042 2.191 . 0 0 "[ . 1]" 1
68 1 6 LYS H 1 6 LYS QD . . 3.800 3.528 3.223 3.877 0.077 9 0 "[ . 1]" 1
69 1 6 LYS H 1 6 LYS QE . . 4.800 4.377 3.312 4.880 0.080 5 0 "[ . 1]" 1
70 1 6 LYS H 1 6 LYS QG . . 4.000 3.898 3.785 4.035 0.035 2 0 "[ . 1]" 1
71 1 6 LYS H 1 7 ALA H . . 2.800 2.732 2.721 2.755 . 0 0 "[ . 1]" 1
72 1 6 LYS HA 1 7 ALA H . . 3.300 3.456 3.435 3.468 0.168 7 0 "[ . 1]" 1
73 1 6 LYS HA 1 9 GLU H . . 3.400 2.871 2.840 2.915 . 0 0 "[ . 1]" 1
74 1 6 LYS QB 1 7 ALA H . . 4.600 2.997 2.983 3.039 . 0 0 "[ . 1]" 1
75 1 6 LYS QB 1 8 GLN H . . 4.600 4.647 4.616 4.694 0.094 2 0 "[ . 1]" 1
76 1 6 LYS QB 1 9 GLU H . . 4.400 4.528 4.452 4.594 0.194 7 0 "[ . 1]" 1
77 1 6 LYS QG 1 7 ALA H . . 4.800 4.307 3.951 4.547 . 0 0 "[ . 1]" 1
78 1 6 LYS QG 1 9 GLU H . . 4.200 4.258 4.207 4.307 0.107 1 0 "[ . 1]" 1
79 1 7 ALA H 1 7 ALA MB . . 3.300 2.141 2.030 2.238 . 0 0 "[ . 1]" 1
80 1 7 ALA H 1 8 GLN H . . 2.800 2.602 2.575 2.636 . 0 0 "[ . 1]" 1
81 1 7 ALA HA 1 8 GLN H . . 3.300 3.448 3.424 3.472 0.172 8 0 "[ . 1]" 1
82 1 7 ALA HA 1 9 GLU H . . 4.400 4.162 4.095 4.252 . 0 0 "[ . 1]" 1
83 1 7 ALA MB 1 8 GLN H . . 4.400 2.953 2.878 3.045 . 0 0 "[ . 1]" 1
84 1 8 GLN H 1 8 GLN QB . . 3.300 2.906 2.705 3.035 . 0 0 "[ . 1]" 1
85 1 8 GLN H 1 8 GLN QG . . 3.800 2.211 1.967 2.441 . 0 0 "[ . 1]" 1
86 1 8 GLN H 1 9 GLU H . . 2.800 2.006 1.908 2.097 . 0 0 "[ . 1]" 1
87 1 8 GLN HA 1 9 GLU H . . 3.300 3.293 3.265 3.323 0.023 9 0 "[ . 1]" 1
88 1 8 GLN QB 1 9 GLU H . . 3.800 3.723 3.311 3.834 0.034 4 0 "[ . 1]" 1
89 1 8 GLN QG 1 9 GLU H . . 4.000 3.149 2.755 4.025 0.025 9 0 "[ . 1]" 1
90 1 9 GLU H 1 9 GLU QB . . 3.800 2.375 2.151 2.501 . 0 0 "[ . 1]" 1
91 1 9 GLU H 1 9 GLU QG . . 4.100 3.559 2.683 4.067 . 0 0 "[ . 1]" 1
92 1 9 GLU H 1 10 LYS H . . 2.800 2.481 2.068 2.700 . 0 0 "[ . 1]" 1
93 1 9 GLU HA 1 10 LYS H . . 3.800 3.282 2.877 3.569 . 0 0 "[ . 1]" 1
94 1 10 LYS H 1 10 LYS QD . . 4.000 3.419 2.256 3.970 . 0 0 "[ . 1]" 1
95 1 10 LYS H 1 10 LYS QG . . 4.000 2.594 2.028 3.921 . 0 0 "[ . 1]" 1
stop_
save_
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