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 |
|
|
382050 |
1jcp   |
5138 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1jcp
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 378
_Distance_constraint_stats_list.Viol_total 2467.117
_Distance_constraint_stats_list.Viol_max 1.228
_Distance_constraint_stats_list.Viol_rms 0.2674
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1371
_Distance_constraint_stats_list.Viol_average_violations_only 0.3263
_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 20.923 0.880 11 13 "[******* -*+***. 2]"
1 3 TRP 12.099 0.627 11 2 "[ . -1+ . 2]"
1 4 GLY 17.586 0.746 9 20 [********+*********-*]
1 5 GLU 24.515 0.746 9 20 [********+**-********]
1 6 SER 6.151 0.605 14 5 "[ . * **- +. 2]"
1 7 GLY 10.965 0.582 15 4 "[ . 1- +* *2]"
1 8 LYS 7.788 0.582 15 3 "[ . 1 +* -2]"
1 9 LEU 18.842 1.030 4 15 "[***+. ****-******]"
1 10 ILE 33.695 1.228 10 18 "[*****-* +**********]"
1 12 THR 17.807 1.228 10 17 "[* ***** +********-*]"
1 13 THR 11.458 0.912 17 12 "[ *- **1 ****+***]"
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 3.041 2.992 3.070 . 0 0 "[ . 1 . 2]" 1
2 1 2 ILE H 1 2 ILE HB . 2.800 3.800 3.415 2.746 3.924 0.124 11 0 "[ . 1 . 2]" 1
3 1 2 ILE H 1 2 ILE MG . 3.800 4.800 3.428 2.920 4.066 0.880 11 11 "[***-*** *+* *. 2]" 1
4 1 2 ILE H 1 2 ILE MD . 3.800 5.500 3.582 2.984 4.148 0.816 6 6 "[- ***+ 1 * . 2]" 1
5 1 2 ILE H 1 3 TRP H . 3.500 4.500 4.520 4.333 4.601 0.101 14 0 "[ . 1 . 2]" 1
6 1 2 ILE HA 1 3 TRP H . . 2.800 2.140 2.035 2.295 . 0 0 "[ . 1 . 2]" 1
7 1 2 ILE HA 1 3 TRP HD1 . 4.800 5.500 5.172 4.692 5.584 0.108 19 0 "[ . 1 . 2]" 1
8 1 2 ILE HB 1 3 TRP H . 2.800 3.800 3.388 2.668 3.970 0.170 20 0 "[ . 1 . 2]" 1
9 1 2 ILE QG 1 3 TRP H . 3.800 5.500 4.590 3.943 4.972 . 0 0 "[ . 1 . 2]" 1
10 1 2 ILE MD 1 3 TRP H . 3.800 5.500 3.995 3.173 4.469 0.627 11 2 "[ . -1+ . 2]" 1
11 1 2 ILE MD 1 3 TRP HD1 . 4.500 6.500 5.019 4.331 5.406 0.169 3 0 "[ . 1 . 2]" 1
12 1 3 TRP H 1 3 TRP HA . 2.800 3.800 2.965 2.748 3.064 0.052 14 0 "[ . 1 . 2]" 1
13 1 3 TRP H 1 3 TRP QB . 2.800 3.800 2.810 2.447 3.157 0.353 17 0 "[ . 1 . 2]" 1
14 1 3 TRP H 1 4 GLY H . 3.000 4.000 3.656 2.925 4.176 0.176 11 0 "[ . 1 . 2]" 1
15 1 3 TRP HA 1 4 GLY H . 2.200 3.200 2.637 2.100 3.492 0.292 20 0 "[ . 1 . 2]" 1
16 1 3 TRP QB 1 4 GLY H . 2.800 3.800 3.414 2.336 3.570 0.464 20 0 "[ . 1 . 2]" 1
17 1 3 TRP HD1 1 4 GLY H . 3.800 5.500 4.558 3.735 5.408 0.065 17 0 "[ . 1 . 2]" 1
18 1 4 GLY QA 1 5 GLU H . 3.200 4.200 2.563 2.454 2.676 0.746 9 20 [********+*********-*] 1
19 1 5 GLU H 1 5 GLU HA . 2.800 3.800 3.002 2.879 3.086 . 0 0 "[ . 1 . 2]" 1
20 1 5 GLU H 1 5 GLU QG . 2.800 4.800 4.058 2.895 4.467 . 0 0 "[ . 1 . 2]" 1
21 1 5 GLU H 1 5 GLU QB . 2.800 4.800 2.694 2.185 3.512 0.615 7 4 "[ **+ 1 . -]" 1
22 1 5 GLU HA 1 6 SER H . . 2.800 2.159 2.061 2.303 . 0 0 "[ . 1 . 2]" 1
23 1 5 GLU QG 1 6 SER H . 3.800 5.500 3.761 3.195 4.471 0.605 14 2 "[ . - 1 +. 2]" 1
24 1 5 GLU QB 1 6 SER H . 3.800 5.500 3.819 3.211 4.071 0.589 11 3 "[ . *+- . 2]" 1
25 1 5 GLU QB 1 7 GLY H . 4.500 6.500 5.344 4.642 5.898 . 0 0 "[ . 1 . 2]" 1
26 1 5 GLU QG 1 7 GLY H . 4.500 5.500 4.518 3.987 4.922 0.513 11 1 "[ . 1+ . 2]" 1
27 1 6 SER HA 1 7 GLY H . . 2.800 2.190 2.121 2.335 . 0 0 "[ . 1 . 2]" 1
28 1 6 SER QB 1 7 GLY H . 3.800 5.500 3.903 3.515 4.095 0.285 13 0 "[ . 1 . 2]" 1
29 1 7 GLY H 1 8 LYS H . 2.800 3.800 3.603 3.291 3.831 0.031 4 0 "[ . 1 . 2]" 1
30 1 7 GLY QA 1 8 LYS H . 2.800 5.500 2.414 2.218 2.626 0.582 15 3 "[ . 1 +* -2]" 1
31 1 9 LEU HA 1 9 LEU HG . 2.800 4.200 3.065 2.682 4.243 0.118 12 0 "[ . 1 . 2]" 1
32 1 9 LEU HA 1 9 LEU QD . 3.800 5.500 3.001 2.770 3.487 1.030 4 15 "[***+. *-*********]" 1
33 1 9 LEU HA 1 10 ILE H . 2.200 3.200 2.612 2.194 3.373 0.173 13 0 "[ . 1 . 2]" 1
34 1 9 LEU QB 1 10 ILE H . 3.800 5.500 3.911 3.208 4.098 0.592 13 2 "[ . 1 +-. 2]" 1
35 1 9 LEU HG 1 10 ILE H . 3.800 5.500 4.844 3.788 5.502 0.012 20 0 "[ . 1 . 2]" 1
36 1 10 ILE H 1 10 ILE HA . 2.800 3.800 3.020 2.947 3.092 . 0 0 "[ . 1 . 2]" 1
37 1 10 ILE H 1 10 ILE HB . 2.800 3.800 3.608 2.758 3.924 0.124 19 0 "[ . 1 . 2]" 1
38 1 10 ILE H 1 10 ILE MG . 3.200 5.500 3.223 2.503 4.043 0.697 14 5 "[ .-* 1 *+. *]" 1
39 1 10 ILE H 1 10 ILE MD . 3.800 5.500 3.668 2.791 4.560 1.009 17 9 "[****. 1 *-+**2]" 1
40 1 10 ILE MD 1 12 THR H . 5.500 6.500 4.646 4.272 5.335 1.228 10 17 "[* ***** +********-*]" 1
41 1 12 THR H 1 13 THR H . 2.800 3.800 3.007 2.740 3.656 0.060 11 0 "[ . 1 . 2]" 1
42 1 12 THR HA 1 13 THR H . 2.800 3.800 3.438 2.584 3.641 0.216 2 0 "[ . 1 . 2]" 1
43 1 13 THR H 1 13 THR HA . 2.800 3.800 3.039 2.967 3.080 . 0 0 "[ . 1 . 2]" 1
44 1 13 THR H 1 13 THR HB . 2.800 3.800 3.409 2.733 3.904 0.104 7 0 "[ . 1 . 2]" 1
45 1 13 THR H 1 13 THR MG . 3.800 4.800 3.374 2.888 4.093 0.912 17 12 "[ *- **1 ****+***]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 1
_Distance_constraint_stats_list.Viol_count 0
_Distance_constraint_stats_list.Viol_total 0.000
_Distance_constraint_stats_list.Viol_max 0.000
_Distance_constraint_stats_list.Viol_rms 0.0000
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0000
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
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 5 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 SER 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 5 GLU QG 1 6 SER HA . 3.800 5.500 4.557 4.120 5.078 . 0 0 "[ . 1 . 2]" 2
stop_
save_
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