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 |
|
|
481921 |
1i98   |
5020 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1i98
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 38
_Distance_constraint_stats_list.Viol_count 255
_Distance_constraint_stats_list.Viol_total 8523.359
_Distance_constraint_stats_list.Viol_max 8.984
_Distance_constraint_stats_list.Viol_rms 1.7015
_Distance_constraint_stats_list.Viol_average_all_restraints 0.9969
_Distance_constraint_stats_list.Viol_average_violations_only 2.2283
_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 CYS 0.972 0.262 6 0 "[ . 1 .]"
1 3 ARG 102.128 4.285 9 15 [********+*-****]
1 4 TRP 88.415 4.102 11 15 [********-*+****]
1 5 LEU 368.429 8.984 15 15 [********-*****+]
1 6 ARG 47.590 4.091 9 15 [*****-**+******]
1 7 GLY 68.650 7.157 3 15 [**+-***********]
1 8 ASP 47.271 2.904 6 14 "[*-***+**** ****]"
1 9 TRP 296.411 8.984 15 15 [*-************+]
1 10 ARG 54.318 2.942 1 15 [+*-************]
1 11 GLN 56.843 2.942 1 15 [+*-************]
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 CYS QB 1 3 ARG H 3.300 . 4.300 3.263 2.007 4.043 . 0 0 "[ . 1 .]" 1
2 1 2 CYS HA 1 3 ARG H 2.700 . 2.700 2.425 2.216 2.730 0.030 1 0 "[ . 1 .]" 1
3 1 3 ARG H 1 4 TRP H 5.000 . 5.000 3.392 2.076 4.560 . 0 0 "[ . 1 .]" 1
4 1 3 ARG H 1 5 LEU H 5.000 . 5.000 6.413 5.276 7.732 2.732 9 12 "[* ***** +*-** *]" 1
5 1 3 ARG H 1 5 LEU QB 5.000 . 5.000 7.427 6.191 9.285 4.285 9 15 [********+****-*] 1
6 1 4 TRP H 1 5 LEU QD 2.700 . 3.300 4.725 2.894 5.989 2.689 6 12 "[* ***+***1 **-*]" 1
7 1 4 TRP H 1 5 LEU H 2.700 . 2.700 4.032 2.936 4.516 1.816 3 12 "[* +******- ** *]" 1
8 1 5 LEU QD 1 9 TRP HZ2 5.000 . 7.400 9.427 4.046 12.146 4.746 14 11 "[** *.- *** **+*]" 1
9 1 5 LEU H 1 6 ARG H 5.000 . 5.000 3.935 3.120 4.659 . 0 0 "[ . 1 .]" 1
10 1 4 TRP HA 1 5 LEU H 3.300 . 3.300 2.508 2.228 2.835 . 0 0 "[ . 1 .]" 1
11 1 4 TRP QB 1 5 LEU H 6.000 3.000 7.000 3.272 1.931 4.013 1.069 6 3 "[- .+ *1 .]" 1
12 1 4 TRP HD1 1 5 LEU H 5.000 2.800 5.000 3.677 1.987 4.854 0.813 1 2 "[+ . 1 -]" 1
13 1 4 TRP HZ2 1 5 LEU H 5.000 . 5.000 7.766 5.530 9.102 4.102 11 15 [********-*+****] 1
14 1 5 LEU H 1 9 TRP HD1 6.000 3.000 6.000 10.417 8.056 11.721 5.721 15 15 [************-*+] 1
15 1 5 LEU H 1 8 ASP QB 5.000 . 5.000 5.582 2.201 7.805 2.805 3 9 "[ *+ *** ** -* .]" 1
16 1 5 LEU H 1 9 TRP HZ2 6.000 3.000 6.000 12.779 9.229 14.984 8.984 15 15 [**-***********+] 1
17 1 3 ARG HA 1 6 ARG H 5.000 . 5.000 7.967 6.655 9.091 4.091 9 15 [*****-**+******] 1
18 1 5 LEU HA 1 6 ARG H 2.700 . 2.700 2.586 2.238 2.977 0.277 9 0 "[ . 1 .]" 1
19 1 6 ARG HA 1 7 GLY H 3.300 . 3.300 3.435 2.680 3.593 0.293 5 0 "[ . 1 .]" 1
20 1 8 ASP HA 1 9 TRP HD1 5.000 . 5.000 6.815 4.371 7.904 2.904 6 11 "[*-**.+***1 * **]" 1
21 1 7 GLY QA 1 8 ASP H 5.000 . 6.000 2.830 2.705 2.948 . 0 0 "[ . 1 .]" 1
22 1 7 GLY H 1 8 ASP H 5.000 . 6.000 2.556 1.677 3.014 0.123 10 0 "[ . 1 .]" 1
23 1 8 ASP H 1 9 TRP H 5.000 . 6.000 3.874 2.788 4.705 . 0 0 "[ . 1 .]" 1
24 1 8 ASP QB 1 9 TRP H 3.300 . 4.300 3.007 1.828 4.083 . 0 0 "[ . 1 .]" 1
25 1 7 GLY QA 1 9 TRP HZ2 3.300 . 4.300 8.692 6.040 11.457 7.157 3 15 [**+-***********] 1
26 1 10 ARG H 1 11 GLN QB 2.700 . 3.700 5.732 4.094 6.371 2.671 6 14 "[**- *+*********]" 1
27 1 10 ARG H 1 11 GLN QG 3.300 . 4.300 5.824 4.728 7.242 2.942 1 13 "[+ ********** *-]" 1
28 1 2 CYS H 1 2 CYS HA 2.700 . 2.700 2.584 2.362 2.962 0.262 6 0 "[ . 1 .]" 1
29 1 2 CYS H 1 2 CYS QB 3.300 . 3.900 2.676 2.076 3.277 . 0 0 "[ . 1 .]" 1
30 1 3 ARG H 1 3 ARG QD 5.000 . 5.000 3.930 2.328 4.597 . 0 0 "[ . 1 .]" 1
31 1 3 ARG H 1 3 ARG QG 3.300 . 4.300 2.982 2.371 3.702 . 0 0 "[ . 1 .]" 1
32 1 4 TRP HA 1 4 TRP HD1 5.000 . 5.000 2.256 1.982 2.755 . 0 0 "[ . 1 .]" 1
33 1 4 TRP QB 1 4 TRP HD1 2.700 . 3.300 3.009 2.955 3.130 . 0 0 "[ . 1 .]" 1
34 1 5 LEU H 1 5 LEU QB 3.300 . 3.900 2.436 2.108 2.894 . 0 0 "[ . 1 .]" 1
35 1 8 ASP H 1 8 ASP QB 3.300 . 3.900 2.776 2.357 3.137 . 0 0 "[ . 1 .]" 1
36 1 9 TRP HA 1 9 TRP HD1 5.000 . 7.400 3.512 3.465 3.544 . 0 0 "[ . 1 .]" 1
37 1 10 ARG H 1 10 ARG HG2 3.300 . 4.300 3.629 1.846 4.631 0.331 4 0 "[ . 1 .]" 1
38 1 11 GLN H 1 11 GLN HA 2.700 . 2.700 2.933 2.830 2.994 0.294 4 0 "[ . 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 2
_Distance_constraint_stats_list.Viol_count 19
_Distance_constraint_stats_list.Viol_total 29.408
_Distance_constraint_stats_list.Viol_max 0.215
_Distance_constraint_stats_list.Viol_rms 0.0671
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0654
_Distance_constraint_stats_list.Viol_average_violations_only 0.1032
_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 LEU 1.961 0.215 8 0 "[ . 1 .]"
1 8 ASP 1.961 0.215 8 0 "[ . 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 5 LEU O 1 8 ASP H 2.300 . 2.300 2.381 2.096 2.515 0.215 8 0 "[ . 1 .]" 2
2 1 5 LEU O 1 8 ASP N 3.300 2.500 3.300 3.266 3.058 3.478 0.178 13 0 "[ . 1 .]" 2
stop_
save_
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