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 |
|
|
373924 |
1e74   |
4845 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1e74
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 61
_Distance_constraint_stats_list.Viol_count 196
_Distance_constraint_stats_list.Viol_total 254.240
_Distance_constraint_stats_list.Viol_max 0.101
_Distance_constraint_stats_list.Viol_rms 0.0254
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0104
_Distance_constraint_stats_list.Viol_average_violations_only 0.0649
_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 GLY 0.299 0.074 14 0 "[ . 1 . 2]"
1 2 CYS 0.647 0.081 16 0 "[ . 1 . 2]"
1 3 CYS 0.348 0.081 16 0 "[ . 1 . 2]"
1 4 SER 1.058 0.080 14 0 "[ . 1 . 2]"
1 5 ASP 0.586 0.077 8 0 "[ . 1 . 2]"
1 6 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 ARG 2.222 0.095 6 0 "[ . 1 . 2]"
1 8 CYS 1.976 0.095 6 0 "[ . 1 . 2]"
1 9 ALA 1.237 0.086 20 0 "[ . 1 . 2]"
1 10 TRP 3.083 0.088 5 0 "[ . 1 . 2]"
1 11 GLU 3.107 0.101 16 0 "[ . 1 . 2]"
1 12 CYS 4.154 0.101 16 0 "[ . 1 . 2]"
1 13 NH2 0.000 0.000 . 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 GLY HA2 1 2 CYS H . . 3.050 2.557 2.129 3.124 0.074 14 0 "[ . 1 . 2]" 1
2 1 1 GLY HA3 1 2 CYS H . . 3.050 2.669 2.133 3.117 0.067 18 0 "[ . 1 . 2]" 1
3 1 2 CYS H 1 2 CYS HB2 . . 4.140 3.266 2.076 4.006 . 0 0 "[ . 1 . 2]" 1
4 1 2 CYS H 1 2 CYS QB . . 3.800 2.659 2.042 3.191 . 0 0 "[ . 1 . 2]" 1
5 1 2 CYS H 1 2 CYS HB3 . . 4.140 3.070 2.210 4.111 . 0 0 "[ . 1 . 2]" 1
6 1 2 CYS H 1 3 CYS H . . 3.360 2.968 1.908 3.441 0.081 16 0 "[ . 1 . 2]" 1
7 1 2 CYS QB 1 3 CYS H . . 4.830 3.309 2.350 4.087 . 0 0 "[ . 1 . 2]" 1
8 1 3 CYS H 1 3 CYS QB . . 3.430 2.352 2.096 2.745 . 0 0 "[ . 1 . 2]" 1
9 1 3 CYS H 1 4 SER H . . 3.300 2.853 2.385 3.074 . 0 0 "[ . 1 . 2]" 1
10 1 4 SER H 1 4 SER HB2 . . 3.330 2.935 2.004 3.410 0.080 14 0 "[ . 1 . 2]" 1
11 1 4 SER H 1 4 SER QB . . 3.120 2.475 1.988 2.930 . 0 0 "[ . 1 . 2]" 1
12 1 4 SER H 1 4 SER HB3 . . 3.330 3.022 2.618 3.384 0.054 12 0 "[ . 1 . 2]" 1
13 1 5 ASP H 1 5 ASP HB2 . . 3.170 3.062 2.666 3.247 0.077 8 0 "[ . 1 . 2]" 1
14 1 5 ASP H 1 5 ASP HB3 . . 2.930 2.516 2.265 2.814 . 0 0 "[ . 1 . 2]" 1
15 1 5 ASP HA 1 5 ASP HB2 . . 2.520 2.422 2.321 2.496 . 0 0 "[ . 1 . 2]" 1
16 1 5 ASP HA 1 6 PRO HD2 . . 3.170 2.186 2.047 2.332 . 0 0 "[ . 1 . 2]" 1
17 1 5 ASP HA 1 6 PRO QD . . 2.890 2.067 1.995 2.144 . 0 0 "[ . 1 . 2]" 1
18 1 5 ASP HA 1 6 PRO HD3 . . 3.170 2.593 2.384 2.793 . 0 0 "[ . 1 . 2]" 1
19 1 5 ASP HB2 1 6 PRO QD . . 5.880 3.928 3.718 4.129 . 0 0 "[ . 1 . 2]" 1
20 1 6 PRO HA 1 8 CYS H . . 4.320 3.578 3.287 3.895 . 0 0 "[ . 1 . 2]" 1
21 1 6 PRO HA 1 9 ALA H . . 4.110 3.209 2.679 4.076 . 0 0 "[ . 1 . 2]" 1
22 1 6 PRO QB 1 7 ARG H . . 4.240 3.546 3.329 3.700 . 0 0 "[ . 1 . 2]" 1
23 1 6 PRO QD 1 7 ARG H . . 4.920 2.961 2.754 3.240 . 0 0 "[ . 1 . 2]" 1
24 1 7 ARG H 1 7 ARG HB2 . . 3.300 2.339 2.048 2.650 . 0 0 "[ . 1 . 2]" 1
25 1 7 ARG H 1 7 ARG QB . . 3.100 2.199 2.031 2.365 . 0 0 "[ . 1 . 2]" 1
26 1 7 ARG H 1 7 ARG HB3 . . 3.300 2.824 2.538 3.380 0.080 5 0 "[ . 1 . 2]" 1
27 1 7 ARG H 1 7 ARG QG . . 4.420 3.874 3.028 4.069 . 0 0 "[ . 1 . 2]" 1
28 1 7 ARG H 1 8 CYS H . . 2.830 2.490 2.154 2.730 . 0 0 "[ . 1 . 2]" 1
29 1 7 ARG HA 1 7 ARG QD . . 5.040 3.463 2.327 4.227 . 0 0 "[ . 1 . 2]" 1
30 1 7 ARG HA 1 7 ARG HE . . 5.500 4.541 2.445 5.567 0.067 20 0 "[ . 1 . 2]" 1
31 1 7 ARG HA 1 8 CYS H . . 3.170 3.252 3.233 3.265 0.095 6 0 "[ . 1 . 2]" 1
32 1 7 ARG QB 1 7 ARG HE . . 4.060 2.737 2.029 3.762 . 0 0 "[ . 1 . 2]" 1
33 1 7 ARG HB2 1 7 ARG HE . . 4.320 3.188 2.044 4.400 0.080 20 0 "[ . 1 . 2]" 1
34 1 7 ARG HB3 1 7 ARG HE . . 4.320 3.408 2.131 4.225 . 0 0 "[ . 1 . 2]" 1
35 1 8 CYS H 1 8 CYS HB2 . . 3.020 2.908 2.586 3.094 0.074 20 0 "[ . 1 . 2]" 1
36 1 8 CYS H 1 8 CYS HB3 . . 3.020 2.748 2.546 2.961 . 0 0 "[ . 1 . 2]" 1
37 1 8 CYS H 1 9 ALA H . . 2.710 2.066 1.831 2.784 0.074 20 0 "[ . 1 . 2]" 1
38 1 9 ALA H 1 10 TRP H . . 3.360 3.011 2.598 3.409 0.049 18 0 "[ . 1 . 2]" 1
39 1 9 ALA HA 1 10 TRP H . . 3.420 3.279 2.784 3.497 0.077 5 0 "[ . 1 . 2]" 1
40 1 9 ALA HA 1 12 CYS HB2 . . 3.730 2.509 2.231 2.960 . 0 0 "[ . 1 . 2]" 1
41 1 9 ALA HA 1 12 CYS QB . . 3.520 2.466 2.215 2.862 . 0 0 "[ . 1 . 2]" 1
42 1 9 ALA HA 1 12 CYS HB3 . . 3.730 3.731 3.268 3.816 0.086 20 0 "[ . 1 . 2]" 1
43 1 10 TRP H 1 10 TRP HB2 . . 3.270 2.055 2.024 2.097 . 0 0 "[ . 1 . 2]" 1
44 1 10 TRP H 1 10 TRP QB . . 3.020 2.037 2.008 2.077 . 0 0 "[ . 1 . 2]" 1
45 1 10 TRP H 1 10 TRP HB3 . . 3.270 3.342 3.326 3.358 0.088 5 0 "[ . 1 . 2]" 1
46 1 10 TRP H 1 10 TRP HD1 . . 2.930 2.897 2.509 3.000 0.070 18 0 "[ . 1 . 2]" 1
47 1 10 TRP H 1 11 GLU H . . 3.020 2.845 2.377 3.093 0.073 20 0 "[ . 1 . 2]" 1
48 1 10 TRP HB2 1 11 GLU H . . 3.020 2.665 2.272 3.000 . 0 0 "[ . 1 . 2]" 1
49 1 10 TRP HB3 1 11 GLU H . . 3.020 2.878 2.234 3.096 0.076 3 0 "[ . 1 . 2]" 1
50 1 11 GLU H 1 11 GLU HB2 . . 3.480 3.204 2.529 3.577 0.097 1 0 "[ . 1 . 2]" 1
51 1 11 GLU H 1 11 GLU HB3 . . 3.480 2.912 2.583 3.377 . 0 0 "[ . 1 . 2]" 1
52 1 11 GLU H 1 11 GLU QG . . 4.760 3.509 2.012 4.302 . 0 0 "[ . 1 . 2]" 1
53 1 11 GLU H 1 12 CYS H . . 3.330 1.879 1.621 2.412 . 0 0 "[ . 1 . 2]" 1
54 1 11 GLU HA 1 12 CYS H . . 3.170 3.257 3.237 3.271 0.101 16 0 "[ . 1 . 2]" 1
55 1 12 CYS H 1 12 CYS HA . . 2.400 2.279 2.197 2.351 . 0 0 "[ . 1 . 2]" 1
56 1 12 CYS H 1 12 CYS HB2 . . 3.140 3.067 2.708 3.226 0.086 20 0 "[ . 1 . 2]" 1
57 1 12 CYS H 1 12 CYS HB3 . . 3.140 3.153 2.830 3.226 0.086 6 0 "[ . 1 . 2]" 1
58 1 12 CYS H 1 13 NH2 HN1 . . 4.260 3.295 2.648 4.006 . 0 0 "[ . 1 . 2]" 1
59 1 12 CYS QB 1 13 NH2 HN1 . . 5.040 3.514 2.382 4.116 . 0 0 "[ . 1 . 2]" 1
60 1 12 CYS HB2 1 13 NH2 HN1 . . 5.190 4.415 3.840 4.746 . 0 0 "[ . 1 . 2]" 1
61 1 12 CYS HB3 1 13 NH2 HN1 . . 5.190 3.761 2.406 4.597 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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