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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628809 |
6cxr   |
30449 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6cxr
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 351
_Distance_constraint_stats_list.Viol_total 367.372
_Distance_constraint_stats_list.Viol_max 0.172
_Distance_constraint_stats_list.Viol_rms 0.0339
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0139
_Distance_constraint_stats_list.Viol_average_violations_only 0.0523
_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 HIS 0.013 0.006 14 0 "[ . 1 . 2]"
1 2 ARG 0.372 0.024 14 0 "[ . 1 . 2]"
1 3 PHE 3.937 0.138 19 0 "[ . 1 . 2]"
1 4 LEU 7.562 0.149 18 0 "[ . 1 . 2]"
1 5 ARG 7.542 0.172 19 0 "[ . 1 . 2]"
1 6 HIS 3.465 0.149 18 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 HIS HB2 1 1 HIS HD2 2.800 . 2.800 2.734 2.690 2.801 0.001 8 0 "[ . 1 . 2]" 1
2 1 1 HIS HB3 1 3 PHE H 5.000 . 5.000 3.424 2.650 5.000 . 0 0 "[ . 1 . 2]" 1
3 1 1 HIS HB3 1 3 PHE HZ 5.000 . 5.000 4.465 3.786 5.006 0.006 14 0 "[ . 1 . 2]" 1
4 1 2 ARG HA 1 2 ARG QB 2.800 . 2.800 2.373 2.354 2.418 . 0 0 "[ . 1 . 2]" 1
5 1 2 ARG HA 1 2 ARG HD3 5.000 . 5.000 4.343 3.804 4.846 . 0 0 "[ . 1 . 2]" 1
6 1 2 ARG HA 1 2 ARG HG2 3.400 . 3.400 3.398 3.324 3.424 0.024 14 0 "[ . 1 . 2]" 1
7 1 2 ARG HA 1 3 PHE H 2.800 . 2.800 2.757 2.672 2.819 0.019 5 0 "[ . 1 . 2]" 1
8 1 2 ARG QB 1 2 ARG QD 2.800 . 2.800 2.107 1.983 2.296 . 0 0 "[ . 1 . 2]" 1
9 1 2 ARG QB 1 2 ARG HE 5.000 . 5.000 3.359 2.508 4.187 . 0 0 "[ . 1 . 2]" 1
10 1 2 ARG QB 1 3 PHE H 5.000 . 5.000 3.937 3.892 3.991 . 0 0 "[ . 1 . 2]" 1
11 1 2 ARG QB 1 4 LEU H 5.000 . 5.000 4.936 4.820 4.992 . 0 0 "[ . 1 . 2]" 1
12 1 2 ARG QD 1 2 ARG HG2 2.800 . 2.800 2.351 2.139 2.523 . 0 0 "[ . 1 . 2]" 1
13 1 2 ARG QD 1 2 ARG HG3 2.800 . 2.800 2.293 2.142 2.535 . 0 0 "[ . 1 . 2]" 1
14 1 2 ARG HG3 1 4 LEU MD1 2.800 . 2.800 2.801 2.718 2.811 0.011 14 0 "[ . 1 . 2]" 1
15 1 3 PHE H 1 3 PHE HB2 3.400 . 3.400 3.532 3.529 3.538 0.138 19 0 "[ . 1 . 2]" 1
16 1 3 PHE H 1 3 PHE HB3 2.800 . 2.800 2.859 2.851 2.867 0.067 14 0 "[ . 1 . 2]" 1
17 1 3 PHE H 1 3 PHE QD 5.000 . 5.000 2.330 2.289 2.361 . 0 0 "[ . 1 . 2]" 1
18 1 3 PHE HA 1 3 PHE HB2 2.800 . 2.800 2.554 2.548 2.560 . 0 0 "[ . 1 . 2]" 1
19 1 3 PHE HA 1 3 PHE HB3 2.800 . 2.800 2.349 2.344 2.358 . 0 0 "[ . 1 . 2]" 1
20 1 3 PHE HA 1 4 LEU H 2.800 . 2.800 2.250 2.242 2.259 . 0 0 "[ . 1 . 2]" 1
21 1 3 PHE HB2 1 3 PHE QD 2.800 . 2.800 2.394 2.386 2.401 . 0 0 "[ . 1 . 2]" 1
22 1 3 PHE HB2 1 4 LEU H 5.000 . 5.000 4.020 4.014 4.025 . 0 0 "[ . 1 . 2]" 1
23 1 3 PHE HB3 1 3 PHE QD 2.800 . 2.800 2.373 2.365 2.382 . 0 0 "[ . 1 . 2]" 1
24 1 3 PHE HB3 1 4 LEU H 5.000 . 5.000 4.472 4.464 4.479 . 0 0 "[ . 1 . 2]" 1
25 1 4 LEU H 1 4 LEU HA 2.800 . 2.800 2.820 2.805 2.838 0.038 1 0 "[ . 1 . 2]" 1
26 1 4 LEU H 1 4 LEU QB 3.400 . 3.400 2.454 2.402 2.536 . 0 0 "[ . 1 . 2]" 1
27 1 4 LEU H 1 4 LEU MD1 5.000 . 5.000 1.905 1.861 1.929 . 0 0 "[ . 1 . 2]" 1
28 1 4 LEU H 1 4 LEU MD2 5.000 . 5.000 3.984 3.940 4.032 . 0 0 "[ . 1 . 2]" 1
29 1 4 LEU H 1 4 LEU HG 2.800 . 2.800 2.858 2.833 2.879 0.079 16 0 "[ . 1 . 2]" 1
30 1 4 LEU H 1 5 ARG QD 5.000 . 5.000 4.983 4.907 5.024 0.024 11 0 "[ . 1 . 2]" 1
31 1 4 LEU HA 1 4 LEU QB 2.800 . 2.800 2.349 2.312 2.372 . 0 0 "[ . 1 . 2]" 1
32 1 4 LEU HA 1 4 LEU MD1 . . 3.400 3.478 3.457 3.490 0.090 1 0 "[ . 1 . 2]" 1
33 1 4 LEU HA 1 4 LEU HG 3.400 . 3.400 2.429 2.378 2.520 . 0 0 "[ . 1 . 2]" 1
34 1 4 LEU HA 1 5 ARG H 2.800 . 2.800 2.181 2.171 2.187 . 0 0 "[ . 1 . 2]" 1
35 1 4 LEU HA 1 5 ARG HA 5.000 . 5.000 4.414 4.398 4.423 . 0 0 "[ . 1 . 2]" 1
36 1 4 LEU HA 1 5 ARG HD2 5.000 . 5.000 3.710 3.642 3.857 . 0 0 "[ . 1 . 2]" 1
37 1 4 LEU HA 1 6 HIS HB3 5.000 . 5.000 5.013 5.004 5.033 0.033 1 0 "[ . 1 . 2]" 1
38 1 4 LEU QB 1 4 LEU MD1 2.800 . 2.800 2.027 1.997 2.103 . 0 0 "[ . 1 . 2]" 1
39 1 4 LEU QB 1 4 LEU MD2 2.800 . 2.800 2.006 1.912 2.094 . 0 0 "[ . 1 . 2]" 1
40 1 4 LEU QB 1 5 ARG H 5.000 . 5.000 3.426 3.343 3.472 . 0 0 "[ . 1 . 2]" 1
41 1 4 LEU QB 1 5 ARG HD2 5.000 . 5.000 5.056 5.044 5.070 0.070 5 0 "[ . 1 . 2]" 1
42 1 4 LEU QB 1 6 HIS HB3 2.800 . 2.800 2.939 2.931 2.949 0.149 18 0 "[ . 1 . 2]" 1
43 1 4 LEU HB2 1 6 HIS HB2 5.000 . 5.000 4.875 4.604 5.005 0.005 12 0 "[ . 1 . 2]" 1
44 1 5 ARG H 1 5 ARG HA 2.800 . 2.800 2.832 2.821 2.843 0.043 20 0 "[ . 1 . 2]" 1
45 1 5 ARG H 1 5 ARG HB2 3.400 . 3.400 2.118 2.112 2.127 . 0 0 "[ . 1 . 2]" 1
46 1 5 ARG H 1 5 ARG HB3 3.400 . 3.400 3.433 3.412 3.446 0.046 14 0 "[ . 1 . 2]" 1
47 1 5 ARG H 1 5 ARG HG2 5.000 . 5.000 4.158 4.107 4.197 . 0 0 "[ . 1 . 2]" 1
48 1 5 ARG H 1 5 ARG HG3 5.000 . 5.000 3.848 3.726 4.082 . 0 0 "[ . 1 . 2]" 1
49 1 5 ARG H 1 6 HIS H 5.000 . 5.000 4.124 4.117 4.129 . 0 0 "[ . 1 . 2]" 1
50 1 5 ARG HA 1 5 ARG HB3 2.800 . 2.800 2.684 2.660 2.719 . 0 0 "[ . 1 . 2]" 1
51 1 5 ARG HA 1 5 ARG QD 2.800 . 2.800 2.761 2.463 2.806 0.006 16 0 "[ . 1 . 2]" 1
52 1 5 ARG HA 1 5 ARG HG2 3.400 . 3.400 3.477 3.466 3.503 0.103 19 0 "[ . 1 . 2]" 1
53 1 5 ARG HA 1 5 ARG HG3 3.400 . 3.400 2.160 2.135 2.273 . 0 0 "[ . 1 . 2]" 1
54 1 5 ARG HA 1 6 HIS H 2.800 . 2.800 2.221 2.216 2.226 . 0 0 "[ . 1 . 2]" 1
55 1 5 ARG HA 1 6 HIS HB3 5.000 . 5.000 4.692 4.671 4.704 . 0 0 "[ . 1 . 2]" 1
56 1 5 ARG HB2 1 5 ARG QD . . 2.800 2.283 2.250 2.372 . 0 0 "[ . 1 . 2]" 1
57 1 5 ARG HB2 1 5 ARG HE 5.000 . 5.000 4.491 4.442 4.557 . 0 0 "[ . 1 . 2]" 1
58 1 5 ARG HB2 1 5 ARG HG3 . . 2.800 2.959 2.952 2.972 0.172 19 0 "[ . 1 . 2]" 1
59 1 5 ARG HB2 1 6 HIS H 5.000 . 5.000 4.585 4.574 4.600 . 0 0 "[ . 1 . 2]" 1
60 1 5 ARG HB3 1 5 ARG HE 5.000 . 5.000 5.011 4.983 5.040 0.040 1 0 "[ . 1 . 2]" 1
61 1 5 ARG HB3 1 6 HIS H 5.000 . 5.000 4.021 4.016 4.030 . 0 0 "[ . 1 . 2]" 1
62 1 5 ARG QD 1 5 ARG HE 2.800 . 2.800 2.214 2.180 2.240 . 0 0 "[ . 1 . 2]" 1
63 1 5 ARG QD 1 5 ARG HG3 2.800 . 2.800 2.450 2.376 2.496 . 0 0 "[ . 1 . 2]" 1
64 1 6 HIS H 1 6 HIS HB3 3.400 . 3.400 3.069 3.054 3.082 . 0 0 "[ . 1 . 2]" 1
65 1 6 HIS HA 1 6 HIS HD2 3.400 . 3.400 3.420 3.413 3.423 0.023 9 0 "[ . 1 . 2]" 1
66 1 6 HIS HB3 1 6 HIS HD2 3.400 . 3.400 3.344 3.331 3.359 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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