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 |
|
|
581256 |
2moa   |
19932 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2moa
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 69
_Distance_constraint_stats_list.Viol_count 228
_Distance_constraint_stats_list.Viol_total 1646.774
_Distance_constraint_stats_list.Viol_max 1.927
_Distance_constraint_stats_list.Viol_rms 0.2591
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0597
_Distance_constraint_stats_list.Viol_average_violations_only 0.3611
_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 3 ALA 1.534 0.098 11 0 "[ . 1 . 2]"
1 4 SER 4.495 0.308 9 0 "[ . 1 . 2]"
1 5 ASP 0.442 0.088 12 0 "[ . 1 . 2]"
1 6 PRO 42.327 1.902 8 20 [*-*****+************]
1 7 ARG 7.499 1.656 10 7 "[ ** + *- . **]"
1 8 CYS 8.272 0.766 13 7 "[ . *-1 +*** * 2]"
1 9 ALA 62.066 1.927 2 20 [*+******-***********]
1 10 TRP 14.816 1.927 2 8 "[ +* . - ** ** * 2]"
1 11 ARG 0.366 0.098 13 0 "[ . 1 . 2]"
1 12 CYS 5.580 0.416 17 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 3 ALA H 1 4 SER H 4.500 . 5.500 3.037 2.720 3.195 . 0 0 "[ . 1 . 2]" 1
2 1 3 ALA H 1 4 SER HB2 4.500 . 5.500 5.373 4.915 5.529 0.029 15 0 "[ . 1 . 2]" 1
3 1 3 ALA H 1 5 ASP HB3 4.500 . 5.500 5.488 5.222 5.588 0.088 12 0 "[ . 1 . 2]" 1
4 1 3 ALA HA 1 4 SER H 3.100 . 3.500 3.545 3.423 3.598 0.098 11 0 "[ . 1 . 2]" 1
5 1 3 ALA HA 1 5 ASP H 4.500 . 5.500 4.000 3.707 4.330 . 0 0 "[ . 1 . 2]" 1
6 1 3 ALA HA 1 12 CYS HB2 4.500 . 5.500 4.807 3.576 5.524 0.024 3 0 "[ . 1 . 2]" 1
7 1 4 SER H 1 4 SER HB2 3.100 . 3.500 2.565 2.401 2.901 . 0 0 "[ . 1 . 2]" 1
8 1 4 SER H 1 4 SER HB3 3.100 . 3.500 3.598 2.422 3.808 0.308 9 0 "[ . 1 . 2]" 1
9 1 4 SER H 1 5 ASP H 3.100 . 3.500 2.574 2.241 2.896 . 0 0 "[ . 1 . 2]" 1
10 1 4 SER H 1 5 ASP HB2 4.500 . 5.500 4.444 3.785 4.902 . 0 0 "[ . 1 . 2]" 1
11 1 4 SER HA 1 5 ASP H 3.100 . 3.500 3.241 2.835 3.450 . 0 0 "[ . 1 . 2]" 1
12 1 4 SER HB2 1 5 ASP H 4.500 . 5.500 3.880 3.370 4.595 . 0 0 "[ . 1 . 2]" 1
13 1 5 ASP H 1 5 ASP HB2 3.100 . 3.500 2.908 2.460 3.297 . 0 0 "[ . 1 . 2]" 1
14 1 5 ASP H 1 5 ASP HB3 3.100 . 3.500 2.608 2.473 2.890 . 0 0 "[ . 1 . 2]" 1
15 1 5 ASP H 1 6 PRO HA 4.500 . 5.500 4.896 4.328 5.528 0.028 13 0 "[ . 1 . 2]" 1
16 1 5 ASP H 1 6 PRO QD 4.500 . 5.500 3.847 3.194 4.420 . 0 0 "[ . 1 . 2]" 1
17 1 5 ASP H 1 9 ALA HA 4.500 . 5.500 4.700 4.105 5.396 . 0 0 "[ . 1 . 2]" 1
18 1 5 ASP HB2 1 6 PRO QD 4.500 . 5.500 4.150 3.845 4.344 . 0 0 "[ . 1 . 2]" 1
19 1 6 PRO HA 1 7 ARG H 4.500 . 5.500 3.559 3.495 3.621 . 0 0 "[ . 1 . 2]" 1
20 1 6 PRO HA 1 9 ALA HA 4.500 . 5.500 5.897 4.684 7.267 1.767 14 9 "[ . -*** *+** * 2]" 1
21 1 6 PRO HB2 1 6 PRO QD 3.100 . 3.500 2.783 2.667 3.539 0.039 3 0 "[ . 1 . 2]" 1
22 1 6 PRO HB2 1 6 PRO QG 2.250 . 2.700 2.309 2.236 2.335 . 0 0 "[ . 1 . 2]" 1
23 1 6 PRO HB2 1 7 ARG H 3.100 . 3.500 3.077 2.657 3.502 0.002 18 0 "[ . 1 . 2]" 1
24 1 6 PRO HB3 1 6 PRO QG 2.250 . 2.700 2.245 2.235 2.291 . 0 0 "[ . 1 . 2]" 1
25 1 6 PRO QD 1 7 ARG H 3.100 . 3.500 3.199 2.985 3.383 . 0 0 "[ . 1 . 2]" 1
26 1 6 PRO QD 1 9 ALA HA 4.500 . 5.500 6.934 6.369 7.402 1.902 8 20 [*-*****+************] 1
27 1 7 ARG H 1 7 ARG QB 3.100 . 3.500 2.473 2.325 2.632 . 0 0 "[ . 1 . 2]" 1
28 1 7 ARG H 1 7 ARG HD2 4.500 . 5.500 4.523 3.593 5.371 . 0 0 "[ . 1 . 2]" 1
29 1 7 ARG H 1 7 ARG HD3 4.500 . 5.500 4.675 3.086 5.509 0.009 18 0 "[ . 1 . 2]" 1
30 1 7 ARG H 1 7 ARG HE 4.500 . 5.500 5.040 3.746 7.156 1.656 10 1 "[ . + . 2]" 1
31 1 7 ARG H 1 8 CYS H 3.100 . 3.500 2.415 1.887 2.885 . 0 0 "[ . 1 . 2]" 1
32 1 7 ARG H 1 8 CYS HB3 4.500 . 5.500 4.920 4.670 5.425 . 0 0 "[ . 1 . 2]" 1
33 1 7 ARG HA 1 8 CYS H 4.500 . 5.500 3.404 3.187 3.589 . 0 0 "[ . 1 . 2]" 1
34 1 7 ARG QB 1 7 ARG HD2 3.100 . 3.500 2.987 2.284 3.495 . 0 0 "[ . 1 . 2]" 1
35 1 7 ARG QB 1 7 ARG HD3 3.100 . 3.500 2.875 2.283 3.591 0.091 14 0 "[ . 1 . 2]" 1
36 1 7 ARG QB 1 7 ARG HE 3.100 . 3.500 3.272 1.985 4.160 0.660 5 7 "[ +* * *- . **]" 1
37 1 7 ARG QB 1 8 CYS H 4.500 . 5.500 3.144 2.223 3.669 . 0 0 "[ . 1 . 2]" 1
38 1 8 CYS H 1 8 CYS HB2 3.100 . 3.500 3.196 2.512 3.895 0.395 10 0 "[ . 1 . 2]" 1
39 1 8 CYS H 1 8 CYS HB3 3.100 . 3.500 2.900 2.473 3.416 . 0 0 "[ . 1 . 2]" 1
40 1 8 CYS H 1 9 ALA H 3.100 . 3.500 2.153 1.827 2.954 . 0 0 "[ . 1 . 2]" 1
41 1 8 CYS HA 1 9 ALA H 3.100 . 3.500 3.419 3.206 3.573 0.073 3 0 "[ . 1 . 2]" 1
42 1 8 CYS HA 1 10 TRP HD1 4.500 . 5.500 4.112 2.605 5.566 0.066 18 0 "[ . 1 . 2]" 1
43 1 8 CYS HA 1 12 CYS H 4.500 . 5.500 5.408 4.806 5.567 0.067 20 0 "[ . 1 . 2]" 1
44 1 8 CYS HB3 1 9 ALA HA 4.500 . 5.500 5.003 4.061 6.266 0.766 13 7 "[ . *-1 +*** * 2]" 1
45 1 9 ALA H 1 10 TRP H 3.100 . 3.500 2.837 2.545 3.134 . 0 0 "[ . 1 . 2]" 1
46 1 9 ALA HA 1 10 TRP H 4.500 . 5.500 3.490 3.335 3.595 . 0 0 "[ . 1 . 2]" 1
47 1 9 ALA HA 1 10 TRP HD1 4.500 . 5.500 6.185 5.340 7.427 1.927 2 8 "[ +* . - ** ** * 2]" 1
48 1 9 ALA HA 1 12 CYS H 3.100 . 3.500 3.389 3.054 3.532 0.032 7 0 "[ . 1 . 2]" 1
49 1 10 TRP H 1 10 TRP QB 3.100 . 3.500 2.321 1.905 2.739 . 0 0 "[ . 1 . 2]" 1
50 1 10 TRP H 1 10 TRP HD1 4.500 . 5.500 2.989 2.335 4.076 . 0 0 "[ . 1 . 2]" 1
51 1 10 TRP H 1 11 ARG H 3.100 . 3.500 3.049 2.737 3.554 0.054 18 0 "[ . 1 . 2]" 1
52 1 10 TRP HA 1 10 TRP HD1 4.500 . 5.500 4.107 2.521 4.643 . 0 0 "[ . 1 . 2]" 1
53 1 10 TRP HA 1 10 TRP HE3 4.500 . 5.500 4.281 2.723 4.971 . 0 0 "[ . 1 . 2]" 1
54 1 10 TRP HA 1 11 ARG H 4.500 . 5.500 3.549 3.243 3.633 . 0 0 "[ . 1 . 2]" 1
55 1 10 TRP QB 1 10 TRP HD1 3.100 . 3.500 2.550 2.367 2.681 . 0 0 "[ . 1 . 2]" 1
56 1 10 TRP QB 1 10 TRP HE3 3.100 . 3.500 2.733 2.493 3.373 . 0 0 "[ . 1 . 2]" 1
57 1 10 TRP QB 1 11 ARG H 4.500 . 5.500 3.248 2.145 3.999 . 0 0 "[ . 1 . 2]" 1
58 1 10 TRP HE3 1 11 ARG HA 4.500 . 5.500 3.506 2.647 5.007 . 0 0 "[ . 1 . 2]" 1
59 1 10 TRP HE3 1 11 ARG QB 4.500 . 5.500 3.504 2.653 4.608 . 0 0 "[ . 1 . 2]" 1
60 1 10 TRP HE3 1 12 CYS H 4.500 . 5.500 5.457 4.584 5.582 0.082 3 0 "[ . 1 . 2]" 1
61 1 11 ARG H 1 11 ARG QB 3.100 . 3.500 2.363 2.042 2.722 . 0 0 "[ . 1 . 2]" 1
62 1 11 ARG H 1 12 CYS H 3.100 . 3.500 2.329 1.958 2.669 . 0 0 "[ . 1 . 2]" 1
63 1 11 ARG HA 1 11 ARG QD 4.500 . 5.500 3.284 2.090 4.176 . 0 0 "[ . 1 . 2]" 1
64 1 11 ARG HA 1 12 CYS H 3.100 . 3.500 3.440 3.002 3.598 0.098 13 0 "[ . 1 . 2]" 1
65 1 11 ARG QB 1 11 ARG QD 3.100 . 3.500 2.274 2.056 2.516 . 0 0 "[ . 1 . 2]" 1
66 1 11 ARG QB 1 11 ARG HE 4.500 . 5.500 3.940 2.824 4.325 . 0 0 "[ . 1 . 2]" 1
67 1 11 ARG QB 1 12 CYS H 4.500 . 5.500 3.012 2.242 3.792 . 0 0 "[ . 1 . 2]" 1
68 1 12 CYS H 1 12 CYS HB2 3.100 . 3.500 2.601 2.390 2.943 . 0 0 "[ . 1 . 2]" 1
69 1 12 CYS H 1 12 CYS HB3 3.100 . 3.500 3.670 2.707 3.916 0.416 17 0 "[ . 1 . 2]" 1
stop_
save_
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