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 |
|
|
640803 |
6h7q   |
34306 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6h7q
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 96
_Distance_constraint_stats_list.Viol_count 186
_Distance_constraint_stats_list.Viol_total 215.691
_Distance_constraint_stats_list.Viol_max 0.570
_Distance_constraint_stats_list.Viol_rms 0.0320
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0056
_Distance_constraint_stats_list.Viol_average_violations_only 0.0580
_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 SER 0.575 0.033 15 0 "[ . 1 . 2]"
1 2 TRP 3.873 0.115 12 0 "[ . 1 . 2]"
1 3 THR 0.006 0.006 1 0 "[ . 1 . 2]"
1 4 TRP 2.373 0.103 4 0 "[ . 1 . 2]"
1 5 GLU 0.159 0.046 12 0 "[ . 1 . 2]"
1 6 ASN 0.010 0.004 9 0 "[ . 1 . 2]"
1 7 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 LYS 4.688 0.570 18 3 "[ - 1 *. + 2]"
1 9 TRP 1.436 0.060 12 0 "[ . 1 . 2]"
1 10 THR 0.004 0.004 4 0 "[ . 1 . 2]"
1 11 TRP 0.427 0.024 1 0 "[ . 1 . 2]"
1 12 LYS 0.139 0.024 1 0 "[ . 1 . 2]"
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 SER HA 1 2 TRP H 3.300 . 4.000 2.540 2.498 2.606 . 0 0 "[ . 1 . 2]" 1
2 1 1 SER HA 1 2 TRP HD1 3.700 . 4.400 4.429 4.424 4.433 0.033 15 0 "[ . 1 . 2]" 1
3 1 1 SER HA 1 11 TRP HE3 3.700 . 4.400 4.024 3.903 4.147 . 0 0 "[ . 1 . 2]" 1
4 1 1 SER HA 1 11 TRP HH2 3.700 . 4.100 3.248 3.066 3.335 . 0 0 "[ . 1 . 2]" 1
5 1 1 SER HA 1 11 TRP HZ3 3.300 . 4.000 2.773 2.612 2.835 . 0 0 "[ . 1 . 2]" 1
6 1 2 TRP H 1 2 TRP HD1 3.700 . 4.400 3.686 3.669 3.710 . 0 0 "[ . 1 . 2]" 1
7 1 2 TRP HA 1 2 TRP HE3 2.800 . 3.400 2.279 2.268 2.315 . 0 0 "[ . 1 . 2]" 1
8 1 2 TRP HA 1 2 TRP HZ3 3.600 . 4.300 4.401 4.396 4.415 0.115 12 0 "[ . 1 . 2]" 1
9 1 2 TRP HA 1 3 THR H 2.800 . 3.000 2.147 2.140 2.158 . 0 0 "[ . 1 . 2]" 1
10 1 2 TRP HA 1 11 TRP HA 3.300 . 3.700 2.574 2.490 2.714 . 0 0 "[ . 1 . 2]" 1
11 1 2 TRP HA 1 12 LYS H 3.500 . 4.200 3.479 3.237 3.891 . 0 0 "[ . 1 . 2]" 1
12 1 2 TRP QB 1 2 TRP HE3 3.000 . 3.600 2.806 2.784 2.816 . 0 0 "[ . 1 . 2]" 1
13 1 2 TRP QB 1 9 TRP HE3 2.900 . 3.500 2.082 2.015 2.115 . 0 0 "[ . 1 . 2]" 1
14 1 2 TRP QB 1 9 TRP HZ3 3.500 . 4.200 2.799 2.534 2.944 . 0 0 "[ . 1 . 2]" 1
15 1 2 TRP HB2 1 2 TRP HD1 2.800 . 3.400 2.577 2.575 2.581 . 0 0 "[ . 1 . 2]" 1
16 1 2 TRP HB2 1 9 TRP HE3 3.000 . 3.600 3.649 3.645 3.660 0.060 12 0 "[ . 1 . 2]" 1
17 1 2 TRP HB3 1 2 TRP HE3 3.100 . 3.700 2.853 2.829 2.864 . 0 0 "[ . 1 . 2]" 1
18 1 2 TRP HB3 1 9 TRP HZ3 3.500 . 4.200 2.978 2.663 3.145 . 0 0 "[ . 1 . 2]" 1
19 1 2 TRP HD1 1 11 TRP HE3 3.300 . 4.000 4.015 4.010 4.022 0.022 1 0 "[ . 1 . 2]" 1
20 1 2 TRP HD1 1 11 TRP HZ3 3.000 . 3.600 3.221 3.184 3.262 . 0 0 "[ . 1 . 2]" 1
21 1 2 TRP HE1 1 11 TRP HE3 3.600 . 4.300 3.574 3.552 3.625 . 0 0 "[ . 1 . 2]" 1
22 1 2 TRP HE1 1 11 TRP HZ3 3.400 . 4.100 3.212 3.167 3.275 . 0 0 "[ . 1 . 2]" 1
23 1 2 TRP HE3 1 3 THR H 3.500 . 4.200 2.755 2.686 2.787 . 0 0 "[ . 1 . 2]" 1
24 1 2 TRP HE3 1 10 THR H 3.600 . 4.300 3.104 3.038 3.201 . 0 0 "[ . 1 . 2]" 1
25 1 2 TRP HE3 1 11 TRP H 3.800 . 4.600 3.559 3.446 3.681 . 0 0 "[ . 1 . 2]" 1
26 1 2 TRP HE3 1 11 TRP HA 3.400 . 4.100 2.968 2.802 3.197 . 0 0 "[ . 1 . 2]" 1
27 1 2 TRP HH2 1 11 TRP HB2 3.400 . 4.100 2.881 2.842 2.988 . 0 0 "[ . 1 . 2]" 1
28 1 2 TRP HZ3 1 4 TRP HB2 3.300 . 4.000 2.564 2.532 2.607 . 0 0 "[ . 1 . 2]" 1
29 1 2 TRP HZ3 1 11 TRP H 3.700 . 4.400 2.372 2.208 2.603 . 0 0 "[ . 1 . 2]" 1
30 1 2 TRP HZ3 1 11 TRP HA 3.800 . 4.600 3.587 3.413 3.801 . 0 0 "[ . 1 . 2]" 1
31 1 2 TRP HZ3 1 11 TRP HB3 3.700 . 4.400 3.617 3.569 3.662 . 0 0 "[ . 1 . 2]" 1
32 1 3 THR H 1 3 THR HB 3.700 . 4.400 3.381 3.055 3.806 . 0 0 "[ . 1 . 2]" 1
33 1 3 THR H 1 9 TRP HE3 3.600 . 4.300 2.897 2.761 3.086 . 0 0 "[ . 1 . 2]" 1
34 1 3 THR H 1 10 THR H 3.400 . 4.000 2.659 2.484 3.024 . 0 0 "[ . 1 . 2]" 1
35 1 3 THR MG 1 12 LYS HB2 3.400 . 4.100 3.624 3.140 4.106 0.006 1 0 "[ . 1 . 2]" 1
36 1 4 TRP H 1 4 TRP HB2 3.000 . 3.600 2.978 2.911 3.011 . 0 0 "[ . 1 . 2]" 1
37 1 4 TRP H 1 4 TRP HB3 3.100 . 3.700 2.255 2.214 2.294 . 0 0 "[ . 1 . 2]" 1
38 1 4 TRP H 1 4 TRP HD1 3.600 . 4.300 4.374 4.340 4.403 0.103 4 0 "[ . 1 . 2]" 1
39 1 4 TRP H 1 9 TRP HZ3 3.500 . 4.200 3.003 2.829 3.354 . 0 0 "[ . 1 . 2]" 1
40 1 4 TRP HA 1 4 TRP HB2 2.900 . 3.500 2.354 2.344 2.362 . 0 0 "[ . 1 . 2]" 1
41 1 4 TRP HA 1 4 TRP HE3 2.900 . 3.500 3.265 3.123 3.471 . 0 0 "[ . 1 . 2]" 1
42 1 4 TRP HA 1 5 GLU H 3.300 . 4.000 2.172 2.144 2.181 . 0 0 "[ . 1 . 2]" 1
43 1 4 TRP HA 1 9 TRP HA 3.200 . 3.800 2.256 2.106 2.351 . 0 0 "[ . 1 . 2]" 1
44 1 4 TRP HA 1 9 TRP HE3 3.400 . 4.100 3.429 3.352 3.563 . 0 0 "[ . 1 . 2]" 1
45 1 4 TRP HB2 1 4 TRP HD1 2.900 . 3.500 3.374 3.357 3.394 . 0 0 "[ . 1 . 2]" 1
46 1 4 TRP HB2 1 4 TRP HE3 3.200 . 3.800 2.512 2.438 2.557 . 0 0 "[ . 1 . 2]" 1
47 1 4 TRP HB2 1 9 TRP HE3 3.500 . 4.200 3.502 3.368 3.704 . 0 0 "[ . 1 . 2]" 1
48 1 4 TRP HB2 1 9 TRP HZ3 3.400 . 4.100 3.493 3.221 3.890 . 0 0 "[ . 1 . 2]" 1
49 1 4 TRP HB3 1 4 TRP HD1 2.800 . 3.400 2.679 2.631 2.748 . 0 0 "[ . 1 . 2]" 1
50 1 4 TRP HB3 1 4 TRP HE3 3.400 . 4.100 4.065 3.999 4.100 . 0 0 "[ . 1 . 2]" 1
51 1 4 TRP HE3 1 5 GLU H 3.800 . 4.600 4.369 4.200 4.646 0.046 12 0 "[ . 1 . 2]" 1
52 1 4 TRP HE3 1 9 TRP HA 3.200 . 3.800 3.430 3.281 3.500 . 0 0 "[ . 1 . 2]" 1
53 1 4 TRP HE3 1 9 TRP HD1 3.400 . 4.100 3.001 2.932 3.040 . 0 0 "[ . 1 . 2]" 1
54 1 4 TRP HE3 1 9 TRP HE1 3.800 . 4.600 2.890 2.828 2.965 . 0 0 "[ . 1 . 2]" 1
55 1 4 TRP HH2 1 4 TRP HZ3 2.500 . 3.000 2.444 2.442 2.446 . 0 0 "[ . 1 . 2]" 1
56 1 4 TRP HZ2 1 7 GLY HA2 3.800 . 4.600 2.327 1.958 2.502 . 0 0 "[ . 1 . 2]" 1
57 1 4 TRP HZ3 1 8 LYS HA 3.300 . 4.000 3.969 3.462 4.024 0.024 8 0 "[ . 1 . 2]" 1
58 1 4 TRP HZ3 1 9 TRP H 3.500 . 4.200 4.218 4.120 4.230 0.030 6 0 "[ . 1 . 2]" 1
59 1 4 TRP HZ3 1 9 TRP HD1 3.100 . 3.500 2.932 2.805 3.031 . 0 0 "[ . 1 . 2]" 1
60 1 4 TRP HZ3 1 9 TRP HE1 3.400 . 4.100 3.277 3.179 3.434 . 0 0 "[ . 1 . 2]" 1
61 1 5 GLU H 1 8 LYS H 3.300 . 4.000 2.529 2.429 2.806 . 0 0 "[ . 1 . 2]" 1
62 1 5 GLU HA 1 6 ASN H 3.200 . 3.700 2.138 2.111 2.254 . 0 0 "[ . 1 . 2]" 1
63 1 6 ASN H 1 6 ASN HA 3.000 . 3.500 2.281 2.278 2.288 . 0 0 "[ . 1 . 2]" 1
64 1 6 ASN H 1 7 GLY H 3.900 . 4.700 2.985 2.927 3.042 . 0 0 "[ . 1 . 2]" 1
65 1 6 ASN HA 1 6 ASN HD21 3.400 . 4.100 2.336 1.998 2.608 . 0 0 "[ . 1 . 2]" 1
66 1 6 ASN HA 1 6 ASN HD22 2.900 . 3.500 3.457 3.290 3.504 0.004 9 0 "[ . 1 . 2]" 1
67 1 6 ASN HA 1 7 GLY H 3.300 . 3.600 2.871 2.791 2.884 . 0 0 "[ . 1 . 2]" 1
68 1 7 GLY H 1 7 GLY HA2 3.000 . 3.600 2.350 2.303 2.365 . 0 0 "[ . 1 . 2]" 1
69 1 7 GLY H 1 7 GLY HA3 2.700 . 3.200 2.908 2.864 2.922 . 0 0 "[ . 1 . 2]" 1
70 1 7 GLY H 1 8 LYS H 3.100 . 3.700 2.421 2.370 2.576 . 0 0 "[ . 1 . 2]" 1
71 1 7 GLY HA2 1 8 LYS H 3.400 . 4.100 3.103 3.093 3.111 . 0 0 "[ . 1 . 2]" 1
72 1 7 GLY HA3 1 8 LYS H 3.300 . 4.000 3.477 3.465 3.486 . 0 0 "[ . 1 . 2]" 1
73 1 8 LYS H 1 8 LYS HA 3.000 . 3.600 2.923 2.918 2.927 . 0 0 "[ . 1 . 2]" 1
74 1 8 LYS H 1 8 LYS QB 3.700 . 4.400 2.724 2.606 3.171 . 0 0 "[ . 1 . 2]" 1
75 1 8 LYS H 1 8 LYS HG3 3.700 . 4.400 4.325 2.618 4.970 0.570 18 3 "[ - 1 *. + 2]" 1
76 1 8 LYS HA 1 9 TRP H 2.800 . 3.400 2.158 2.127 2.345 . 0 0 "[ . 1 . 2]" 1
77 1 8 LYS QE 1 9 TRP H 3.200 . 3.800 3.459 1.980 3.810 0.010 12 0 "[ . 1 . 2]" 1
78 1 9 TRP H 1 9 TRP HB2 3.100 . 3.700 2.229 2.195 2.263 . 0 0 "[ . 1 . 2]" 1
79 1 9 TRP H 1 9 TRP HB3 3.100 . 3.700 3.509 3.488 3.526 . 0 0 "[ . 1 . 2]" 1
80 1 9 TRP H 1 9 TRP HD1 3.300 . 4.000 3.467 3.247 3.630 . 0 0 "[ . 1 . 2]" 1
81 1 9 TRP HA 1 9 TRP HB3 2.900 . 3.500 2.652 2.644 2.662 . 0 0 "[ . 1 . 2]" 1
82 1 9 TRP HA 1 9 TRP HE3 2.700 . 3.200 2.652 2.530 2.835 . 0 0 "[ . 1 . 2]" 1
83 1 9 TRP HA 1 10 THR H 3.000 . 3.000 2.178 2.163 2.186 . 0 0 "[ . 1 . 2]" 1
84 1 9 TRP HB2 1 9 TRP HD1 2.800 . 3.400 2.476 2.474 2.479 . 0 0 "[ . 1 . 2]" 1
85 1 9 TRP HE3 1 10 THR H 3.400 . 4.100 2.929 2.862 3.044 . 0 0 "[ . 1 . 2]" 1
86 1 10 THR H 1 10 THR HB 3.400 . 4.100 3.192 2.865 3.644 . 0 0 "[ . 1 . 2]" 1
87 1 10 THR HB 1 12 LYS HB3 3.700 . 4.400 4.339 4.183 4.404 0.004 4 0 "[ . 1 . 2]" 1
88 1 11 TRP H 1 11 TRP HB2 3.100 . 3.700 2.771 2.713 2.869 . 0 0 "[ . 1 . 2]" 1
89 1 11 TRP H 1 11 TRP HB3 3.500 . 3.700 2.508 2.482 2.557 . 0 0 "[ . 1 . 2]" 1
90 1 11 TRP H 1 12 LYS HB2 3.600 . 4.300 4.296 4.136 4.324 0.024 1 0 "[ . 1 . 2]" 1
91 1 11 TRP HA 1 11 TRP HE3 3.300 . 4.000 2.893 2.759 3.097 . 0 0 "[ . 1 . 2]" 1
92 1 11 TRP HA 1 12 LYS H 2.900 . 3.000 2.181 2.161 2.186 . 0 0 "[ . 1 . 2]" 1
93 1 11 TRP HB2 1 11 TRP HE3 3.200 . 3.800 2.675 2.597 2.736 . 0 0 "[ . 1 . 2]" 1
94 1 11 TRP HB3 1 11 TRP HD1 2.700 . 3.200 2.610 2.586 2.651 . 0 0 "[ . 1 . 2]" 1
95 1 11 TRP HH2 1 11 TRP HZ3 2.500 . 3.000 2.441 2.441 2.442 . 0 0 "[ . 1 . 2]" 1
96 1 12 LYS H 1 12 LYS HB3 3.500 . 4.200 3.403 3.290 3.487 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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