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 |
|
|
381935 |
1j9v   |
5109 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1j9v
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 31
_Distance_constraint_stats_list.Viol_count 829
_Distance_constraint_stats_list.Viol_total 22394.957
_Distance_constraint_stats_list.Viol_max 2.986
_Distance_constraint_stats_list.Viol_rms 0.4818
_Distance_constraint_stats_list.Viol_average_all_restraints 0.3009
_Distance_constraint_stats_list.Viol_average_violations_only 0.5513
_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 ILE 20.772 1.482 23 14 "[*** . *** . - 2**+ . 3 * . * . **]"
1 3 TRP 68.785 1.482 23 44 "[**********************+*** -**** ********* ** **]"
1 4 GLY 48.013 0.979 21 40 "[********************+ *** -**** ********* ** ]"
1 6 SER 3.362 0.137 21 0 "[ . 1 . 2 . 3 . 4 . ]"
1 7 GLY 30.504 0.603 22 35 "[ *-****1********** +*** 3 ***************]"
1 8 LYS 100.592 1.626 35 47 "[****-*************************** +**************]"
1 9 LEU 73.450 1.626 35 47 "[***************************-**** +**************]"
1 10 ILE 141.579 1.758 5 49 [****+*************************************-******]
1 11 ASP 132.229 1.758 5 49 [****+*****************-**************************]
1 12 THR 113.131 2.986 47 49 [******************************************-***+**]
1 13 THR 136.886 2.986 47 49 [*******************************-**************+**]
1 14 ALA 26.963 0.786 20 12 "[ . 1 . +-** . 3 **. 4 ****** ]"
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 ILE HA 1 3 TRP H . . 2.800 2.146 2.093 2.276 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
2 1 2 ILE HA 1 3 TRP HD1 . 3.800 5.500 4.488 3.486 5.574 0.314 47 0 "[ . 1 . 2 . 3 . 4 . ]" 1
3 1 2 ILE MD 1 3 TRP H . 3.800 5.500 4.172 3.938 4.537 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
4 1 2 ILE MD 1 3 TRP HD1 . 3.800 5.500 5.852 4.188 6.982 1.482 23 14 "[*** . *** . - 2**+ . 3 * . * . **]" 1
5 1 3 TRP HA 1 4 GLY H . 2.200 3.200 2.180 2.099 3.030 0.101 43 0 "[ . 1 . 2 . 3 . 4 . ]" 1
6 1 3 TRP QB 1 4 GLY H . 3.800 4.800 3.535 3.186 4.162 0.614 20 11 "[ . 1*********+ . -3 . 4 . ]" 1
7 1 3 TRP HD1 1 4 GLY H . 3.800 5.500 6.104 4.752 6.479 0.979 21 40 "[********************+ *** ***** -******** ** ]" 1
8 1 6 SER H 1 7 GLY H . 2.800 3.800 3.490 2.744 3.819 0.056 21 0 "[ . 1 . 2 . 3 . 4 . ]" 1
9 1 6 SER HA 1 7 GLY H . 2.400 3.400 2.488 2.279 3.537 0.137 21 0 "[ . 1 . 2 . 3 . 4 . ]" 1
10 1 7 GLY H 1 7 GLY QA . 2.200 3.200 2.451 2.351 2.593 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
11 1 7 GLY H 1 8 LYS H . 2.800 3.800 3.716 3.024 3.859 0.059 9 0 "[ . 1 . 2 . 3 . 4 . ]" 1
12 1 7 GLY QA 1 8 LYS H . 2.800 3.800 2.268 2.197 2.338 0.603 22 35 "[ *-****1********** +*** 3 ***************]" 1
13 1 8 LYS H 1 9 LEU H . 2.800 3.800 2.743 2.674 2.787 0.126 25 0 "[ . 1 . 2 . 3 . 4 . ]" 1
14 1 8 LYS QB 1 9 LEU H . 3.800 5.500 2.358 2.174 3.368 1.626 35 47 "[***************************-**** +**************]" 1
15 1 10 ILE H 1 11 ASP H . 3.200 4.200 4.072 3.528 4.237 0.037 37 0 "[ . 1 . 2 . 3 . 4 . ]" 1
16 1 10 ILE HA 1 11 ASP H . . 2.800 2.135 2.025 2.277 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
17 1 10 ILE HA 1 12 THR H . 3.800 5.500 4.535 3.769 4.889 0.031 42 0 "[ . 1 . 2 . 3 . 4 . ]" 1
18 1 10 ILE HB 1 11 ASP H . 3.500 4.500 4.225 3.709 4.531 0.031 44 0 "[ . 1 . 2 . 3 . 4 . ]" 1
19 1 10 ILE MD 1 11 ASP H . 4.800 5.500 3.755 3.042 4.540 1.758 5 30 "[****+***** . 2**************. 4 *-**** ]" 1
20 1 10 ILE MD 1 12 THR H . 4.800 5.500 4.027 3.680 4.463 1.120 42 39 "[*********** **. ***2*************** ** 4 +-**** ]" 1
21 1 10 ILE QG 1 11 ASP H . 4.800 5.500 4.296 3.817 5.004 0.983 6 29 "[*****+**** . 2**-***********. 4 * **** ]" 1
22 1 10 ILE MG 1 11 ASP H . 4.800 5.500 4.267 3.821 4.446 0.979 40 19 "[ . 1********** . 3 *****+* . -*]" 1
23 1 11 ASP H 1 12 THR H . 2.800 3.800 3.433 2.399 3.575 0.401 43 0 "[ . 1 . 2 . 3 . 4 . ]" 1
24 1 11 ASP HA 1 12 THR H . 2.200 3.200 2.476 2.347 3.574 0.374 22 0 "[ . 1 . 2 . 3 . 4 . ]" 1
25 1 11 ASP HA 1 13 THR H . 3.800 4.800 5.130 4.064 6.293 1.493 39 18 "[********** . 2 . 3 ****+** - . ]" 1
26 1 11 ASP QB 1 12 THR H . 3.800 4.800 3.937 2.816 4.081 0.984 22 3 "[ . 1 . 2 +* . 3 . 4 - . ]" 1
27 1 12 THR MG 1 13 THR H . 4.800 5.500 3.384 1.814 4.368 2.986 47 47 "[*******************-* ***********************+**]" 1
28 1 13 THR H 1 13 THR HA . 2.800 3.800 3.015 2.880 3.079 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
29 1 13 THR H 1 13 THR HB . 3.300 4.300 3.080 2.533 4.030 0.767 35 19 "[ . 1* .* * 2 * ***3 -* +*** ** * *** ]" 1
30 1 13 THR HA 1 14 ALA H . 2.200 3.200 2.843 2.073 3.628 0.428 31 0 "[ . 1 . 2 . 3 . 4 . ]" 1
31 1 13 THR HB 1 14 ALA H . 2.800 3.800 3.816 2.315 4.586 0.786 20 12 "[ . 1 . +-** . 3 **. 4 ****** ]" 1
stop_
save_
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