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 |
|
|
623830 |
6bet   |
30362 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6bet
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 45
_Distance_constraint_stats_list.Viol_count 283
_Distance_constraint_stats_list.Viol_total 1745.123
_Distance_constraint_stats_list.Viol_max 0.990
_Distance_constraint_stats_list.Viol_rms 0.1945
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0970
_Distance_constraint_stats_list.Viol_average_violations_only 0.3083
_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 6.961 0.528 9 2 "[ . -+1 . 2]"
1 4 CYS 4.316 0.369 11 0 "[ . 1 . 2]"
1 5 ILE 27.939 0.990 8 18 "[****.**+** -********]"
1 6 PRO 22.128 0.990 8 18 "[****.**+** -********]"
1 7 DPR 23.598 0.849 4 17 "[***+*****1*****- * *]"
1 8 GLU 21.116 0.849 4 13 "[*-*+* * *1** *** *2]"
1 10 VAL 11.970 0.814 16 3 "[ . - 1* .+ 2]"
1 11 CYS 12.197 0.814 16 4 "[ . - 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 QB 1 1 HIS HD2 4.500 2.900 6.100 2.599 2.372 2.816 0.528 9 1 "[ . +1 . 2]" 1
2 1 1 HIS QB 1 10 VAL QG 4.500 2.900 6.100 4.911 2.472 6.607 0.507 8 1 "[ . + 1 . 2]" 1
3 1 4 CYS H 1 4 CYS HA 4.500 2.900 6.100 2.912 2.803 3.003 0.097 8 0 "[ . 1 . 2]" 1
4 1 4 CYS H 1 4 CYS HB2 4.500 2.900 6.100 3.172 2.770 3.512 0.130 14 0 "[ . 1 . 2]" 1
5 1 4 CYS H 1 4 CYS HB3 4.500 2.900 6.100 2.951 2.576 3.193 0.324 13 0 "[ . 1 . 2]" 1
6 1 4 CYS H 1 5 ILE MD 4.500 2.900 6.100 4.869 3.611 6.005 . 0 0 "[ . 1 . 2]" 1
7 1 4 CYS HA 1 5 ILE H 3.500 2.300 4.700 2.161 1.931 2.514 0.369 11 0 "[ . 1 . 2]" 1
8 1 4 CYS HB2 1 5 ILE H 4.500 2.900 6.100 4.152 3.741 4.561 . 0 0 "[ . 1 . 2]" 1
9 1 4 CYS HB3 1 5 ILE H 4.500 2.900 6.100 3.915 3.052 4.335 . 0 0 "[ . 1 . 2]" 1
10 1 5 ILE H 1 5 ILE HA 4.500 2.900 6.100 2.970 2.920 3.018 . 0 0 "[ . 1 . 2]" 1
11 1 5 ILE H 1 5 ILE HB 3.500 2.300 4.700 2.794 2.471 3.716 . 0 0 "[ . 1 . 2]" 1
12 1 5 ILE H 1 5 ILE MD 4.500 2.900 6.100 3.861 2.511 4.645 0.389 13 0 "[ . 1 . 2]" 1
13 1 5 ILE H 1 5 ILE QG 4.500 2.900 6.100 3.206 2.273 4.326 0.627 4 1 "[ +. 1 . 2]" 1
14 1 5 ILE H 1 5 ILE MG 4.500 2.900 6.100 3.500 2.336 3.995 0.564 16 2 "[ . 1 .+- 2]" 1
15 1 5 ILE H 1 10 VAL H 4.500 2.900 6.100 4.121 3.199 5.719 . 0 0 "[ . 1 . 2]" 1
16 1 5 ILE H 1 10 VAL QG 4.500 2.900 6.100 4.311 3.300 5.428 . 0 0 "[ . 1 . 2]" 1
17 1 5 ILE H 1 11 CYS HA 4.500 2.900 6.100 3.213 2.933 3.737 . 0 0 "[ . 1 . 2]" 1
18 1 5 ILE HA 1 6 PRO HD2 4.500 2.900 6.100 2.492 1.910 3.018 0.990 8 9 "[* *. -+ * * *** 2]" 1
19 1 5 ILE HA 1 6 PRO HD3 4.500 2.900 6.100 2.427 1.931 2.912 0.969 2 9 "[ +* .* *1 - *. ***]" 1
20 1 5 ILE MG 1 6 PRO HD2 4.500 2.900 6.100 3.502 2.299 5.190 0.601 2 2 "[ + -. 1 . 2]" 1
21 1 5 ILE MG 1 6 PRO HD3 4.500 2.900 6.100 4.089 2.858 4.887 0.042 2 0 "[ . 1 . 2]" 1
22 1 5 ILE MG 1 8 GLU H 4.500 2.900 6.100 4.208 3.076 5.702 . 0 0 "[ . 1 . 2]" 1
23 1 6 PRO HA 1 6 PRO HB3 3.500 2.300 4.700 2.301 2.093 2.468 0.207 10 0 "[ . 1 . 2]" 1
24 1 6 PRO HA 1 6 PRO HD3 4.500 2.900 6.100 3.585 3.153 3.984 . 0 0 "[ . 1 . 2]" 1
25 1 6 PRO HA 1 6 PRO HG2 4.500 2.900 6.100 3.933 3.767 4.225 . 0 0 "[ . 1 . 2]" 1
26 1 6 PRO HA 1 7 DPR HD2 3.500 2.300 4.700 2.314 2.071 2.815 0.229 12 0 "[ . 1 . 2]" 1
27 1 6 PRO HA 1 8 GLU H 4.500 2.900 6.100 5.181 3.646 6.353 0.253 15 0 "[ . 1 . 2]" 1
28 1 7 DPR HA 1 8 GLU H 4.500 2.900 6.100 2.491 2.051 3.269 0.849 4 11 "[*-*+* * *1** *.* 2]" 1
29 1 7 DPR HB2 1 7 DPR HD2 4.500 2.900 6.100 3.863 2.589 4.289 0.311 17 0 "[ . 1 . 2]" 1
30 1 7 DPR HD2 1 7 DPR HG2 4.500 2.900 6.100 2.286 2.066 2.474 0.834 15 16 "[* *******1****+- * *]" 1
31 1 7 DPR HD2 1 8 GLU H 4.500 2.900 6.100 4.811 3.179 5.665 . 0 0 "[ . 1 . 2]" 1
32 1 8 GLU H 1 8 GLU HA 3.500 2.300 4.700 2.884 2.691 3.022 . 0 0 "[ . 1 . 2]" 1
33 1 8 GLU H 1 8 GLU HB2 4.500 2.900 6.100 2.713 2.068 4.064 0.832 15 2 "[ . 1 + -2]" 1
34 1 8 GLU H 1 8 GLU HB3 4.500 2.900 6.100 3.067 2.287 3.890 0.613 9 2 "[ - . +1 . 2]" 1
35 1 8 GLU H 1 8 GLU QG 4.500 2.900 6.100 3.490 2.531 4.158 0.369 7 0 "[ . 1 . 2]" 1
36 1 10 VAL H 1 10 VAL HA 4.500 2.900 6.100 2.921 2.719 3.013 0.181 5 0 "[ . 1 . 2]" 1
37 1 10 VAL H 1 10 VAL HB 4.500 2.900 6.100 3.640 2.547 3.992 0.353 16 0 "[ . 1 . 2]" 1
38 1 10 VAL HA 1 10 VAL QG 3.500 2.300 4.700 2.221 1.970 2.450 0.330 1 0 "[ . 1 . 2]" 1
39 1 10 VAL HA 1 11 CYS H 3.500 2.300 4.700 2.250 2.011 2.505 0.289 16 0 "[ . 1 . 2]" 1
40 1 10 VAL HB 1 11 CYS H 4.500 2.900 6.100 2.760 2.384 3.730 0.516 8 1 "[ . + 1 . 2]" 1
41 1 10 VAL QG 1 11 CYS H 4.500 2.900 6.100 3.170 2.086 3.537 0.814 16 2 "[ . 1- .+ 2]" 1
42 1 10 VAL QG 1 11 CYS HB3 4.500 2.900 6.100 5.140 4.142 5.628 . 0 0 "[ . 1 . 2]" 1
43 1 11 CYS H 1 11 CYS HA 4.500 2.900 6.100 2.946 2.813 3.031 0.087 17 0 "[ . 1 . 2]" 1
44 1 11 CYS H 1 11 CYS HB2 4.500 2.900 6.100 2.945 2.482 3.382 0.418 18 0 "[ . 1 . 2]" 1
45 1 11 CYS H 1 11 CYS HB3 4.500 2.900 6.100 2.987 2.375 3.806 0.525 18 1 "[ . 1 . + 2]" 1
stop_
save_
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