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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371975 |
1d1e   |
5215 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1d1e
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 66
_Distance_constraint_stats_list.Viol_count 354
_Distance_constraint_stats_list.Viol_total 2881.309
_Distance_constraint_stats_list.Viol_max 2.715
_Distance_constraint_stats_list.Viol_rms 0.3400
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1091
_Distance_constraint_stats_list.Viol_average_violations_only 0.4070
_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 ARG 1.702 0.109 6 0 "[ . 1 . 2]"
1 3 HIS 17.698 1.828 11 10 "[ * *.**- 1+ *. ***2]"
1 4 TYR 24.335 0.987 9 18 "[*******-+*****. ****]"
1 5 LYS 87.017 2.715 14 20 [***-*********+******]
1 6 ASN 5.870 0.388 9 0 "[ . 1 . 2]"
1 7 LEU 39.466 1.566 15 18 "[***-* ***1****+*****]"
1 8 ILE 60.740 2.715 14 20 [-************+******]
1 9 GLU 2.204 0.375 8 0 "[ . 1 . 2]"
1 10 ARG 15.204 1.042 18 16 "[**- * ***1** ****+**]"
1 11 GLN 19.690 1.566 15 12 "[ ** * 1 **-+*****]"
1 12 ARG 7.531 0.392 7 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 2 ARG H 1 2 ARG HA 0.000 . 2.900 2.928 2.320 3.009 0.109 6 0 "[ . 1 . 2]" 1
2 1 3 HIS H 1 3 HIS HB2 0.000 . 3.700 2.912 2.430 3.928 0.228 18 0 "[ . 1 . 2]" 1
3 1 3 HIS H 1 3 HIS HB3 0.000 . 3.700 3.345 2.508 4.190 0.490 1 0 "[ . 1 . 2]" 1
4 1 3 HIS H 1 4 TYR H 0.000 . 4.200 3.811 2.010 4.576 0.376 3 0 "[ . 1 . 2]" 1
5 1 3 HIS HA 1 4 TYR H 0.000 . 2.900 2.774 2.078 3.580 0.680 6 5 "[ * .+ 1 *. - *2]" 1
6 1 3 HIS QB 1 4 TYR H 0.000 . 4.010 2.738 1.844 4.079 0.069 8 0 "[ . 1 . 2]" 1
7 1 3 HIS QB 1 5 LYS H 0.000 . 5.280 5.331 2.751 7.108 1.828 11 7 "[ * *. * 1+ . *-*2]" 1
8 1 3 HIS HB2 1 4 TYR H 0.000 . 4.200 3.365 1.866 4.707 0.507 8 1 "[ . + 1 . 2]" 1
9 1 3 HIS HB3 1 4 TYR H 0.000 . 4.200 3.253 2.143 4.471 0.271 8 0 "[ . 1 . 2]" 1
10 1 3 HIS HD1 1 4 TYR H 0.000 . 9.200 3.835 2.204 4.484 . 0 0 "[ . 1 . 2]" 1
11 1 4 TYR H 1 4 TYR HB2 0.000 . 3.600 2.702 2.274 3.747 0.147 18 0 "[ . 1 . 2]" 1
12 1 4 TYR H 1 4 TYR HB3 0.000 . 3.600 3.515 3.097 3.756 0.156 12 0 "[ . 1 . 2]" 1
13 1 4 TYR H 1 5 LYS H 0.000 . 3.300 3.896 2.353 4.287 0.987 9 16 "[-****** +**** . ****]" 1
14 1 4 TYR QB 1 5 LYS H 0.000 . 4.980 2.868 1.935 3.696 . 0 0 "[ . 1 . 2]" 1
15 1 4 TYR QD 1 8 ILE QG 0.000 . 9.600 7.188 5.672 8.567 . 0 0 "[ . 1 . 2]" 1
16 1 5 LYS H 1 5 LYS HA 0.000 . 2.900 2.897 2.606 3.000 0.100 20 0 "[ . 1 . 2]" 1
17 1 5 LYS H 1 5 LYS HB2 0.000 . 3.800 3.129 2.419 3.660 . 0 0 "[ . 1 . 2]" 1
18 1 5 LYS H 1 5 LYS QB 0.000 . 3.550 2.470 2.245 2.841 . 0 0 "[ . 1 . 2]" 1
19 1 5 LYS H 1 5 LYS HB3 0.000 . 3.800 2.659 2.325 2.965 . 0 0 "[ . 1 . 2]" 1
20 1 5 LYS H 1 8 ILE HB 0.000 . 4.410 6.714 6.057 7.125 2.715 14 20 [****-********+******] 1
21 1 5 LYS HA 1 6 ASN H 0.000 . 3.400 3.417 3.096 3.591 0.191 2 0 "[ . 1 . 2]" 1
22 1 5 LYS HA 1 7 LEU H 0.000 . 4.100 4.354 3.798 4.770 0.670 5 3 "[ -+ 1 * . 2]" 1
23 1 5 LYS HA 1 8 ILE H 0.000 . 4.000 3.988 3.705 4.221 0.221 3 0 "[ . 1 . 2]" 1
24 1 5 LYS HA 1 8 ILE HB 0.000 . 4.060 4.327 3.491 4.809 0.749 9 5 "[- * .* +1 *. 2]" 1
25 1 5 LYS HA 1 8 ILE QG 0.000 . 8.400 4.259 3.691 4.742 . 0 0 "[ . 1 . 2]" 1
26 1 5 LYS QB 1 6 ASN H 0.000 . 3.800 2.822 1.993 3.840 0.040 9 0 "[ . 1 . 2]" 1
27 1 5 LYS HB2 1 6 ASN H 0.000 . 4.000 3.724 3.281 4.251 0.251 15 0 "[ . 1 . 2]" 1
28 1 5 LYS HB3 1 6 ASN H 0.000 . 4.000 3.077 2.005 4.388 0.388 9 0 "[ . 1 . 2]" 1
29 1 6 ASN H 1 7 LEU H 0.000 . 3.100 3.199 2.964 3.441 0.341 3 0 "[ . 1 . 2]" 1
30 1 6 ASN QB 1 7 LEU H 0.000 . 4.800 2.207 1.988 2.365 . 0 0 "[ . 1 . 2]" 1
31 1 7 LEU H 1 8 ILE H 0.000 . 2.900 3.005 2.880 3.110 0.210 3 0 "[ . 1 . 2]" 1
32 1 7 LEU HA 1 8 ILE H 0.000 . 3.300 3.458 3.405 3.508 0.208 6 0 "[ . 1 . 2]" 1
33 1 7 LEU HA 1 10 ARG H 0.000 . 3.800 4.471 3.752 4.842 1.042 18 16 "[**- * ***1** ****+**]" 1
34 1 7 LEU HA 1 10 ARG QB 0.000 . 5.300 4.075 2.994 4.863 . 0 0 "[ . 1 . 2]" 1
35 1 7 LEU HA 1 11 GLN H 0.000 . 4.300 4.935 4.165 5.866 1.566 15 12 "[ ** * 1 **-+*****]" 1
36 1 7 LEU MD1 1 8 ILE H 0.000 . 9.000 4.185 3.584 4.635 . 0 0 "[ . 1 . 2]" 1
37 1 8 ILE H 1 8 ILE HA 0.000 . 2.900 2.972 2.930 2.994 0.094 2 0 "[ . 1 . 2]" 1
38 1 8 ILE H 1 8 ILE HB 0.000 . 3.550 2.606 2.481 2.806 . 0 0 "[ . 1 . 2]" 1
39 1 8 ILE HA 1 9 GLU H 0.000 . 3.500 3.379 3.360 3.398 . 0 0 "[ . 1 . 2]" 1
40 1 8 ILE QG 1 9 GLU H 0.000 . 7.700 3.144 2.934 3.415 . 0 0 "[ . 1 . 2]" 1
41 1 8 ILE QG 1 12 ARG QD 0.000 . 11.200 3.501 2.033 5.213 . 0 0 "[ . 1 . 2]" 1
42 1 9 GLU H 1 9 GLU HB2 0.000 . 3.500 2.352 2.077 2.603 . 0 0 "[ . 1 . 2]" 1
43 1 9 GLU H 1 9 GLU HB3 0.000 . 3.500 2.921 2.519 3.217 . 0 0 "[ . 1 . 2]" 1
44 1 9 GLU H 1 10 ARG H 0.000 . 3.100 2.861 2.666 3.098 . 0 0 "[ . 1 . 2]" 1
45 1 9 GLU HA 1 10 ARG H 0.000 . 3.400 3.437 3.283 3.530 0.130 15 0 "[ . 1 . 2]" 1
46 1 9 GLU HA 1 11 GLN H 0.000 . 4.900 4.454 3.718 5.275 0.375 8 0 "[ . 1 . 2]" 1
47 1 9 GLU HA 1 12 ARG H 0.000 . 4.500 4.244 3.741 4.797 0.297 20 0 "[ . 1 . 2]" 1
48 1 9 GLU QB 1 10 ARG H 0.000 . 3.910 2.770 2.471 3.008 . 0 0 "[ . 1 . 2]" 1
49 1 9 GLU HB2 1 10 ARG H 0.000 . 4.200 3.797 3.434 4.059 . 0 0 "[ . 1 . 2]" 1
50 1 9 GLU HB3 1 10 ARG H 0.000 . 4.200 2.851 2.512 3.100 . 0 0 "[ . 1 . 2]" 1
51 1 9 GLU QG 1 10 ARG H 0.000 . 7.700 4.103 3.723 4.529 . 0 0 "[ . 1 . 2]" 1
52 1 10 ARG H 1 10 ARG HG2 0.000 . 5.600 4.366 2.510 4.830 . 0 0 "[ . 1 . 2]" 1
53 1 10 ARG H 1 10 ARG HG3 0.000 . 5.600 4.281 2.697 4.776 . 0 0 "[ . 1 . 2]" 1
54 1 10 ARG HA 1 12 ARG QD 0.000 . 8.400 7.649 5.021 8.648 0.248 16 0 "[ . 1 . 2]" 1
55 1 11 GLN H 1 11 GLN HB2 0.000 . 3.800 2.594 2.240 2.993 . 0 0 "[ . 1 . 2]" 1
56 1 11 GLN H 1 11 GLN QB 0.000 . 3.600 2.352 2.185 2.571 . 0 0 "[ . 1 . 2]" 1
57 1 11 GLN H 1 11 GLN HB3 0.000 . 3.800 2.933 2.246 3.759 . 0 0 "[ . 1 . 2]" 1
58 1 11 GLN H 1 11 GLN HG2 0.000 . 5.700 4.213 3.073 4.701 . 0 0 "[ . 1 . 2]" 1
59 1 11 GLN H 1 11 GLN HG3 0.000 . 5.700 4.029 2.285 4.756 . 0 0 "[ . 1 . 2]" 1
60 1 11 GLN H 1 12 ARG H 0.000 . 3.400 2.543 2.032 3.306 . 0 0 "[ . 1 . 2]" 1
61 1 11 GLN HA 1 12 ARG H 0.000 . 3.200 3.508 3.426 3.592 0.392 7 0 "[ . 1 . 2]" 1
62 1 11 GLN HB2 1 12 ARG H 0.000 . 4.200 3.370 2.480 3.908 . 0 0 "[ . 1 . 2]" 1
63 1 11 GLN HB3 1 12 ARG H 0.000 . 4.200 2.743 2.012 3.959 . 0 0 "[ . 1 . 2]" 1
64 1 12 ARG H 1 12 ARG HB2 0.000 . 4.100 2.493 2.253 3.684 . 0 0 "[ . 1 . 2]" 1
65 1 12 ARG H 1 12 ARG QB 0.000 . 3.760 2.352 2.168 2.647 . 0 0 "[ . 1 . 2]" 1
66 1 12 ARG H 1 12 ARG HB3 0.000 . 4.100 3.227 2.467 3.737 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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