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 |
|
|
381983 |
1jar   |
5140 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1jar
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 36
_Distance_constraint_stats_list.Viol_count 1057
_Distance_constraint_stats_list.Viol_total 44332.590
_Distance_constraint_stats_list.Viol_max 8.311
_Distance_constraint_stats_list.Viol_rms 1.1540
_Distance_constraint_stats_list.Viol_average_all_restraints 0.5129
_Distance_constraint_stats_list.Viol_average_violations_only 0.8560
_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 90.764 2.073 7 48 [******+*******************************-4*********]
1 3 TRP 88.330 1.683 5 48 [****+**********************-***********4*********]
1 4 GLY 16.455 0.690 47 20 "[ . 1 . 2 * *-********* 4 *****+**]"
1 5 ASP 36.004 0.732 19 49 [******************+*****************************-]
1 6 SER 76.417 0.732 19 49 [******************+********-*********************]
1 7 GLY 60.073 0.664 40 49 [******************************-********+*********]
1 8 LYS 89.324 1.996 1 42 "[+********* * .***** * *******-*************.****]"
1 10 ILE 388.164 8.311 14 49 [********-****+***********************************]
1 12 THR 126.638 1.771 20 49 [**********-********+*****************************]
1 13 THR 113.002 2.267 41 49 [**********-*****************************+********]
1 14 ALA 348.742 8.311 14 49 [-************+***********************************]
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 H 1 2 ILE HA . 2.800 3.800 2.939 2.896 3.007 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
2 1 2 ILE H 1 2 ILE HB . 2.800 3.800 3.164 2.713 3.792 0.087 15 0 "[ . 1 . 2 . 3 . 4 . ]" 1
3 1 2 ILE H 1 2 ILE MD . 4.800 5.500 3.534 2.727 4.999 2.073 7 45 "[******+*************************-**** 4 ********]" 1
4 1 2 ILE MD 1 3 TRP H . 4.800 5.500 4.254 4.015 4.535 0.785 22 30 "[ . 1***********+*******3 . *-4*********]" 1
5 1 3 TRP H 1 3 TRP HA . 2.800 3.800 3.005 2.906 3.083 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
6 1 3 TRP H 1 3 TRP HD1 . 4.500 5.500 3.641 2.817 4.983 1.683 5 37 "[****+**************2 ********* **- 4 ***.* **]" 1
7 1 3 TRP H 1 4 GLY H . 2.800 3.800 3.220 2.743 3.884 0.084 35 0 "[ . 1 . 2 . 3 . 4 . ]" 1
8 1 3 TRP HA 1 4 GLY H . 2.800 3.800 2.808 2.110 3.389 0.690 47 16 "[ . 1 . 2 . *****-** 4 *****+**]" 1
9 1 3 TRP QB 1 4 GLY H . 3.800 4.800 3.808 3.279 4.028 0.521 29 4 "[ . 1 . 2 * *-+3 . 4 . ]" 1
10 1 5 ASP H 1 5 ASP HA . 2.800 3.800 3.034 2.926 3.080 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
11 1 5 ASP H 1 5 ASP QB . 2.800 3.800 2.763 2.437 2.974 0.363 19 0 "[ . 1 . 2 . 3 . 4 . ]" 1
12 1 5 ASP HA 1 6 SER H . 2.800 3.800 2.136 2.068 2.222 0.732 19 49 [******************+*****************************-] 1
13 1 6 SER H 1 6 SER HA . . 2.800 2.984 2.924 3.030 0.230 18 0 "[ . 1 . 2 . 3 . 4 . ]" 1
14 1 6 SER H 1 7 GLY H . 2.800 3.800 3.827 3.092 3.923 0.123 3 0 "[ . 1 . 2 . 3 . 4 . ]" 1
15 1 6 SER HA 1 7 GLY H . 2.800 3.800 2.225 2.136 2.289 0.664 40 49 [***************************-***********+*********] 1
16 1 6 SER QB 1 7 GLY H . 2.800 3.800 3.851 3.623 4.059 0.259 18 0 "[ . 1 . 2 . 3 . 4 . ]" 1
17 1 7 GLY H 1 8 LYS H . 2.800 3.800 3.672 3.116 3.831 0.031 11 0 "[ . 1 . 2 . 3 . 4 . ]" 1
18 1 7 GLY QA 1 8 LYS H . 2.800 3.800 2.288 2.222 2.458 0.578 3 34 "[**+******* .*** 2 *******-********4* **.* * ]" 1
19 1 8 LYS H 1 8 LYS HA . 2.800 3.800 2.965 2.925 2.990 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
20 1 8 LYS H 1 8 LYS QB . 2.800 3.800 2.345 2.192 2.500 0.608 22 19 "[ . 1 * .** ** + . *****.** **- .** *]" 1
21 1 8 LYS H 1 8 LYS QD . 4.500 5.500 4.515 2.504 4.879 1.996 1 1 "[+ . 1 . 2 . 3 . 4 . ]" 1
22 1 8 LYS H 1 8 LYS QG . 4.500 5.500 3.771 2.660 4.151 1.840 5 12 "[-***+***** . 2 . *3 . *4 . ]" 1
23 1 10 ILE H 1 10 ILE HA . 2.800 3.800 2.989 2.911 3.072 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
24 1 10 ILE H 1 10 ILE HB . 2.800 3.800 3.587 3.313 3.949 0.149 9 0 "[ . 1 . 2 . 3 . 4 . ]" 1
25 1 10 ILE H 1 10 ILE MD . 4.500 5.500 4.277 2.878 4.606 1.622 5 10 "[****+***-* . 2 . 3 . 4 . ]" 1
26 1 10 ILE H 1 14 ALA H . 3.800 4.800 11.328 8.938 13.111 8.311 14 49 [-************+***********************************] 1
27 1 10 ILE MD 1 12 THR H . 4.500 5.500 3.414 2.729 4.463 1.771 20 37 "[ . 1*********+************************.** -]" 1
28 1 12 THR H 1 12 THR HA . 2.800 3.800 2.936 2.731 3.015 0.069 22 0 "[ . 1 . 2 . 3 . 4 . ]" 1
29 1 12 THR H 1 12 THR HB . 2.800 3.800 3.183 2.632 3.908 0.168 22 0 "[ . 1 . 2 . 3 . 4 . ]" 1
30 1 12 THR H 1 12 THR MG . 4.500 5.500 3.449 2.803 4.152 1.697 20 39 "[****************** +********** . **** *-****]" 1
31 1 12 THR HB 1 13 THR H . 2.800 3.800 4.177 2.634 4.558 0.758 19 22 "[ . 1-** *** +2 * . 3****.********** ]" 1
32 1 13 THR H 1 13 THR HA . 2.800 3.800 3.013 2.886 3.075 . 0 0 "[ . 1 . 2 . 3 . 4 . ]" 1
33 1 13 THR H 1 13 THR HB . 2.800 3.800 3.461 2.752 3.868 0.068 2 0 "[ . 1 . 2 . 3 . 4 . ]" 1
34 1 13 THR H 1 13 THR MG . 4.500 5.500 2.615 2.233 3.274 2.267 41 49 [****************************************+**-*****] 1
35 1 14 ALA H 1 14 ALA HA . . 2.800 3.029 2.989 3.067 0.267 43 0 "[ . 1 . 2 . 3 . 4 . ]" 1
36 1 14 ALA H 1 14 ALA MB . 2.800 3.800 2.441 2.344 2.808 0.456 44 0 "[ . 1 . 2 . 3 . 4 . ]" 1
stop_
save_
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