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 |
|
|
408142 |
1yt6   |
6511 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1yt6
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 48
_Distance_constraint_stats_list.Viol_count 160
_Distance_constraint_stats_list.Viol_total 796.778
_Distance_constraint_stats_list.Viol_max 0.422
_Distance_constraint_stats_list.Viol_rms 0.0331
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0066
_Distance_constraint_stats_list.Viol_average_violations_only 0.0996
_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 ALA 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5]"
1 2 CYS 12.110 0.422 3 0 "[ . 1 . 2 . 3 . 4 . 5]"
1 3 LEU 4.714 0.422 3 0 "[ . 1 . 2 . 3 . 4 . 5]"
1 4 PRO 0.313 0.095 31 0 "[ . 1 . 2 . 3 . 4 . 5]"
1 5 TRP 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5]"
1 6 SER 2.572 0.096 8 0 "[ . 1 . 2 . 3 . 4 . 5]"
1 7 ASP 3.234 0.144 49 0 "[ . 1 . 2 . 3 . 4 . 5]"
1 8 GLY 0.651 0.144 49 0 "[ . 1 . 2 . 3 . 4 . 5]"
1 9 PRO 0.051 0.051 30 0 "[ . 1 . 2 . 3 . 4 . 5]"
1 10 CYS 0.051 0.051 30 0 "[ . 1 . 2 . 3 . 4 . 5]"
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 ALA HA 1 2 CYS H 2.000 . 3.000 2.453 2.134 2.934 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
2 1 1 ALA MB 1 2 CYS H 2.000 . 5.000 3.104 1.947 3.730 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
3 1 2 CYS HA 1 3 LEU H 2.000 . 3.000 2.697 2.127 3.422 0.422 3 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
4 1 2 CYS H 1 2 CYS HB3 2.000 . 3.000 3.159 3.133 3.362 0.362 17 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
5 1 2 CYS H 1 2 CYS HB2 2.000 . 4.000 2.581 2.026 3.433 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
6 1 2 CYS HB3 1 3 LEU H 2.000 . 4.000 3.007 1.848 4.064 0.064 14 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
7 1 2 CYS HB2 1 3 LEU H 2.000 . 4.000 3.497 1.987 4.098 0.098 19 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
8 1 3 LEU H 1 6 SER QB 2.000 . 6.000 4.862 3.901 5.423 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
9 1 3 LEU HA 1 4 PRO QD 2.000 . 6.000 1.948 1.842 2.159 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
10 1 3 LEU HA 1 6 SER H 2.000 . 5.000 4.413 3.946 5.017 0.017 49 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
11 1 3 LEU H 1 3 LEU HB3 2.000 . 5.000 3.551 3.210 3.952 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
12 1 3 LEU H 1 3 LEU HB2 2.000 . 4.000 2.389 2.047 3.521 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
13 1 3 LEU HB3 1 4 PRO QD 2.000 . 6.000 2.842 1.833 3.788 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
14 1 3 LEU HB3 1 5 TRP H 2.000 . 6.000 3.037 2.280 4.826 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
15 1 3 LEU HB2 1 6 SER H 2.000 . 5.000 3.197 2.215 4.307 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
16 1 3 LEU HB2 1 6 SER QB 2.000 . 6.000 3.281 1.885 5.530 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
17 1 3 LEU HB2 1 7 ASP H 2.000 . 6.000 3.229 1.768 5.017 0.032 2 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
18 1 3 LEU H 1 3 LEU QD 2.000 . 6.700 2.963 1.881 3.766 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
19 1 3 LEU QD 1 5 TRP HE1 2.000 . 7.400 3.919 1.838 5.466 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
20 1 3 LEU QD 1 5 TRP HZ2 2.000 . 7.400 4.200 2.814 5.522 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
21 1 3 LEU MD1 1 7 ASP HA 2.000 . 6.500 4.770 3.459 5.445 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
22 1 3 LEU MD2 1 7 ASP HA 2.000 . 6.500 5.202 4.043 5.452 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
23 1 3 LEU H 1 3 LEU HG 2.000 . 4.000 3.451 2.088 4.048 0.048 19 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
24 1 4 PRO HA 1 5 TRP H 2.000 . 4.000 3.534 3.441 3.572 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
25 1 4 PRO QB 1 5 TRP H 2.000 . 6.000 2.522 1.940 3.157 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
26 1 4 PRO QB 1 5 TRP HD1 2.000 . 6.000 4.160 2.629 5.164 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
27 1 4 PRO QB 1 5 TRP HE3 2.000 . 6.000 4.169 2.647 5.151 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
28 1 3 LEU QD 1 4 PRO QD 2.000 . 8.400 2.508 1.705 3.925 0.095 31 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
29 1 4 PRO QD 1 5 TRP HD1 2.000 . 6.000 4.690 3.878 5.226 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
30 1 4 PRO QD 1 5 TRP HE3 2.000 . 6.000 4.832 3.941 5.228 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
31 1 5 TRP HA 1 6 SER H 2.000 . 4.000 3.097 2.667 3.467 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
32 1 5 TRP H 1 5 TRP QB 2.000 . 5.000 3.045 2.691 3.341 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
33 1 5 TRP QB 1 6 SER H 2.000 . 5.000 3.820 2.955 4.008 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
34 1 5 TRP H 1 6 SER H 2.000 . 4.000 2.502 1.996 3.033 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
35 1 6 SER HA 1 7 ASP H 2.000 . 3.000 2.695 2.126 3.086 0.086 32 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
36 1 6 SER H 1 6 SER QB 2.000 . 5.000 2.931 2.516 3.325 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
37 1 6 SER QB 1 7 ASP H 2.000 . 5.000 3.038 1.792 4.065 0.008 34 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
38 1 6 SER H 1 7 ASP H 2.000 . 4.000 3.473 1.819 4.096 0.096 8 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
39 1 7 ASP HA 1 8 GLY H 2.000 . 5.000 3.057 2.141 3.579 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
40 1 7 ASP H 1 7 ASP QB 2.000 . 5.000 2.758 2.125 3.365 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
41 1 7 ASP QB 1 8 GLY H 2.000 . 6.000 2.685 1.843 4.033 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
42 1 8 GLY QA 1 9 PRO QD 2.000 . 5.000 2.046 1.902 2.389 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
43 1 7 ASP H 1 8 GLY H 2.000 . 4.000 3.443 2.504 4.144 0.144 49 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
44 1 8 GLY H 1 9 PRO QD 2.000 . 6.000 3.823 1.930 4.419 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
45 1 9 PRO HA 1 10 CYS H 2.000 . 3.000 2.336 2.146 3.051 0.051 30 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
46 1 9 PRO QB 1 10 CYS H 2.000 . 6.000 3.612 2.013 4.008 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
47 1 10 CYS H 1 10 CYS HB3 2.000 . 4.000 3.582 3.257 3.946 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
48 1 10 CYS H 1 10 CYS HB2 2.000 . 4.000 2.520 2.056 2.953 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 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 4
_Distance_constraint_stats_list.Viol_count 70
_Distance_constraint_stats_list.Viol_total 58.484
_Distance_constraint_stats_list.Viol_max 0.092
_Distance_constraint_stats_list.Viol_rms 0.0121
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0058
_Distance_constraint_stats_list.Viol_average_violations_only 0.0167
_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 3 LEU 1.170 0.092 43 0 "[ . 1 . 2 . 3 . 4 . 5]"
1 6 SER 0.337 0.029 47 0 "[ . 1 . 2 . 3 . 4 . 5]"
1 7 ASP 0.833 0.092 43 0 "[ . 1 . 2 . 3 . 4 . 5]"
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 3 LEU O 1 6 SER N 3.000 2.700 3.400 3.156 2.821 3.392 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 2
2 1 3 LEU O 1 6 SER H 2.000 . 2.400 2.310 1.978 2.429 0.029 47 0 "[ . 1 . 2 . 3 . 4 . 5]" 2
3 1 3 LEU N 1 7 ASP O 3.000 2.700 3.400 3.163 2.688 3.401 0.012 16 0 "[ . 1 . 2 . 3 . 4 . 5]" 2
4 1 3 LEU H 1 7 ASP O 2.000 . 2.400 2.381 1.887 2.492 0.092 43 0 "[ . 1 . 2 . 3 . 4 . 5]" 2
stop_
save_
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