NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
599543 |
2mz3   |
25471 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mz3
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 1
_Distance_constraint_stats_list.Viol_count 20
_Distance_constraint_stats_list.Viol_total 3.397
_Distance_constraint_stats_list.Viol_max 0.010
_Distance_constraint_stats_list.Viol_rms 0.0014
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0085
_Distance_constraint_stats_list.Viol_average_violations_only 0.0085
_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 14 PRO 0.170 0.010 12 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 14 PRO CG 1 14 PRO N . . 2.330 2.338 2.336 2.340 0.010 12 0 "[ . 1 . 2]" 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 64
_Distance_constraint_stats_list.Viol_count 96
_Distance_constraint_stats_list.Viol_total 21.633
_Distance_constraint_stats_list.Viol_max 0.027
_Distance_constraint_stats_list.Viol_rms 0.0039
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0008
_Distance_constraint_stats_list.Viol_average_violations_only 0.0113
_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 1 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 ASP 0.323 0.017 13 0 "[ . 1 . 2]"
1 5 LEU 0.220 0.008 16 0 "[ . 1 . 2]"
1 6 ARG 0.323 0.017 13 0 "[ . 1 . 2]"
1 7 HIS 0.744 0.027 7 0 "[ . 1 . 2]"
1 8 ALA 0.524 0.027 7 0 "[ . 1 . 2]"
1 9 PHE 0.007 0.003 20 0 "[ . 1 . 2]"
1 10 ARG 0.009 0.007 20 0 "[ . 1 . 2]"
1 11 SER 0.013 0.007 20 0 "[ . 1 . 2]"
1 12 MET 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 PHE 0.001 0.001 7 0 "[ . 1 . 2]"
1 14 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 GLU 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 1 ARG HA 1 2 SER H . . 3.500 2.376 2.171 2.663 . 0 0 "[ . 1 . 2]" 2
2 1 1 ARG QB 1 3 LYS H . . 4.500 3.439 2.204 4.457 . 0 0 "[ . 1 . 2]" 2
3 1 2 SER H 1 3 LYS H . . 2.800 2.387 2.255 2.512 . 0 0 "[ . 1 . 2]" 2
4 1 2 SER HA 1 3 LYS H . . 3.500 3.472 3.464 3.497 . 0 0 "[ . 1 . 2]" 2
5 1 2 SER QB 1 3 LYS H . . 4.000 3.076 2.807 3.583 . 0 0 "[ . 1 . 2]" 2
6 1 3 LYS H 1 4 ASP H . . 2.800 2.461 2.344 2.531 . 0 0 "[ . 1 . 2]" 2
7 1 3 LYS HA 1 4 ASP H . . 3.500 3.484 3.466 3.500 . 0 0 "[ . 1 . 2]" 2
8 1 3 LYS HA 1 5 LEU H . . 4.500 3.888 3.771 4.028 . 0 0 "[ . 1 . 2]" 2
9 1 3 LYS QB 1 4 ASP H . . 4.500 3.196 2.757 3.565 . 0 0 "[ . 1 . 2]" 2
10 1 4 ASP HA 1 7 HIS H . . 4.500 3.390 3.388 3.391 . 0 0 "[ . 1 . 2]" 2
11 1 4 ASP HA 1 6 ARG H . . 3.500 3.516 3.515 3.517 0.017 13 0 "[ . 1 . 2]" 2
12 1 4 ASP H 1 5 LEU H . . 2.800 2.461 2.384 2.526 . 0 0 "[ . 1 . 2]" 2
13 1 4 ASP HA 1 5 LEU H . . 3.500 3.428 3.427 3.429 . 0 0 "[ . 1 . 2]" 2
14 1 4 ASP HA 1 7 HIS QB . . 4.500 3.378 3.094 3.690 . 0 0 "[ . 1 . 2]" 2
15 1 4 ASP HB2 1 5 LEU H . . 3.500 3.460 3.427 3.485 . 0 0 "[ . 1 . 2]" 2
16 1 4 ASP HB3 1 5 LEU H . . 3.500 3.464 3.436 3.498 . 0 0 "[ . 1 . 2]" 2
17 1 5 LEU H 1 6 ARG H . . 2.800 2.668 2.667 2.669 . 0 0 "[ . 1 . 2]" 2
18 1 5 LEU H 1 7 HIS H . . 4.200 4.207 4.206 4.208 0.008 16 0 "[ . 1 . 2]" 2
19 1 5 LEU HA 1 7 HIS H . . 3.800 3.804 3.803 3.804 0.004 19 0 "[ . 1 . 2]" 2
20 1 5 LEU HA 1 6 ARG H . . 3.500 3.434 3.434 3.435 . 0 0 "[ . 1 . 2]" 2
21 1 5 LEU QB 1 6 ARG H . . 3.500 3.011 2.970 3.047 . 0 0 "[ . 1 . 2]" 2
22 1 6 ARG N 1 7 HIS H . . 2.800 2.260 2.259 2.261 . 0 0 "[ . 1 . 2]" 2
23 1 6 ARG H 1 7 HIS H . . 2.800 2.473 2.471 2.474 . 0 0 "[ . 1 . 2]" 2
24 1 6 ARG HA 1 7 HIS H . . 3.500 3.438 3.437 3.439 . 0 0 "[ . 1 . 2]" 2
25 1 6 ARG HA 1 9 PHE H . . 4.200 3.654 3.571 3.706 . 0 0 "[ . 1 . 2]" 2
26 1 6 ARG HA 1 9 PHE QB . . 4.500 3.515 3.388 3.887 . 0 0 "[ . 1 . 2]" 2
27 1 6 ARG HA 1 8 ALA H . . 3.800 3.779 3.737 3.790 . 0 0 "[ . 1 . 2]" 2
28 1 6 ARG H 1 8 ALA H . . 4.200 4.073 4.067 4.096 . 0 0 "[ . 1 . 2]" 2
29 1 6 ARG QB 1 7 HIS H . . 3.500 3.022 2.973 3.054 . 0 0 "[ . 1 . 2]" 2
30 1 7 HIS H 1 8 ALA H . . 2.800 2.468 2.460 2.499 . 0 0 "[ . 1 . 2]" 2
31 1 7 HIS H 1 9 PHE H . . 4.200 4.185 4.151 4.200 0.000 18 0 "[ . 1 . 2]" 2
32 1 7 HIS HA 1 8 ALA H . . 3.400 3.426 3.425 3.427 0.027 7 0 "[ . 1 . 2]" 2
33 1 7 HIS HA 1 9 PHE H . . 3.800 3.792 3.760 3.801 0.001 20 0 "[ . 1 . 2]" 2
34 1 7 HIS QB 1 8 ALA H . . 3.800 3.023 3.013 3.079 . 0 0 "[ . 1 . 2]" 2
35 1 8 ALA H 1 9 PHE H . . 2.800 2.543 2.496 2.567 . 0 0 "[ . 1 . 2]" 2
36 1 8 ALA HA 1 9 PHE H . . 3.500 3.461 3.449 3.465 . 0 0 "[ . 1 . 2]" 2
37 1 8 ALA HA 1 10 ARG H . . 3.800 3.788 3.722 3.801 0.001 20 0 "[ . 1 . 2]" 2
38 1 8 ALA HA 1 11 SER HB2 . . 4.500 3.416 2.492 4.445 . 0 0 "[ . 1 . 2]" 2
39 1 8 ALA HA 1 11 SER HB3 . . 4.500 3.733 2.778 4.428 . 0 0 "[ . 1 . 2]" 2
40 1 8 ALA HA 1 11 SER H . . 4.200 3.275 3.072 3.448 . 0 0 "[ . 1 . 2]" 2
41 1 8 ALA MB 1 9 PHE H . . 3.500 2.890 2.864 2.967 . 0 0 "[ . 1 . 2]" 2
42 1 9 PHE H 1 10 ARG H . . 2.800 2.692 2.601 2.732 . 0 0 "[ . 1 . 2]" 2
43 1 9 PHE HA 1 10 ARG H . . 3.500 3.485 3.463 3.499 . 0 0 "[ . 1 . 2]" 2
44 1 9 PHE H 1 11 SER H . . 4.200 4.191 4.115 4.203 0.003 20 0 "[ . 1 . 2]" 2
45 1 9 PHE HB2 1 10 ARG H . . 4.000 3.449 2.946 3.848 . 0 0 "[ . 1 . 2]" 2
46 1 9 PHE HB3 1 10 ARG H . . 4.000 3.156 2.873 3.650 . 0 0 "[ . 1 . 2]" 2
47 1 10 ARG H 1 11 SER H . . 2.800 2.547 2.465 2.635 . 0 0 "[ . 1 . 2]" 2
48 1 10 ARG HA 1 11 SER H . . 3.500 3.485 3.463 3.500 . 0 0 "[ . 1 . 2]" 2
49 1 10 ARG H 1 12 MET H . . 4.200 4.096 3.998 4.197 . 0 0 "[ . 1 . 2]" 2
50 1 10 ARG HA 1 12 MET H . . 4.200 3.905 3.725 4.057 . 0 0 "[ . 1 . 2]" 2
51 1 10 ARG HA 1 13 PHE H . . 4.500 3.356 3.205 3.507 . 0 0 "[ . 1 . 2]" 2
52 1 10 ARG QB 1 11 SER H . . 3.500 2.889 2.745 3.507 0.007 20 0 "[ . 1 . 2]" 2
53 1 11 SER H 1 12 MET H . . 2.800 2.570 2.473 2.702 . 0 0 "[ . 1 . 2]" 2
54 1 11 SER HA 1 12 MET H . . 3.500 3.467 3.464 3.474 . 0 0 "[ . 1 . 2]" 2
55 1 11 SER HA 1 13 PHE H . . 4.000 3.976 3.868 4.001 0.001 7 0 "[ . 1 . 2]" 2
56 1 11 SER H 1 13 PHE H . . 4.200 4.082 4.013 4.155 . 0 0 "[ . 1 . 2]" 2
57 1 11 SER HB2 1 12 MET H . . 4.500 3.920 3.152 4.300 . 0 0 "[ . 1 . 2]" 2
58 1 11 SER HB3 1 12 MET H . . 4.500 3.139 2.936 4.286 . 0 0 "[ . 1 . 2]" 2
59 1 12 MET H 1 13 PHE H . . 2.800 2.465 2.453 2.533 . 0 0 "[ . 1 . 2]" 2
60 1 12 MET HA 1 13 PHE H . . 3.500 3.461 3.458 3.464 . 0 0 "[ . 1 . 2]" 2
61 1 12 MET QB 1 13 PHE H . . 3.500 2.940 2.898 2.998 . 0 0 "[ . 1 . 2]" 2
62 1 13 PHE H 1 14 PRO QD . . 4.500 4.358 4.356 4.362 . 0 0 "[ . 1 . 2]" 2
63 1 16 SER HA 1 17 GLU H . . 3.500 3.476 3.465 3.499 . 0 0 "[ . 1 . 2]" 2
64 1 16 SER H 1 17 GLU H . . 2.800 2.403 2.248 2.531 . 0 0 "[ . 1 . 2]" 2
stop_
save_
save_distance_constraint_statistics_3
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 3
_Distance_constraint_stats_list.Constraint_count 10
_Distance_constraint_stats_list.Viol_count 200
_Distance_constraint_stats_list.Viol_total 2086.224
_Distance_constraint_stats_list.Viol_max 0.804
_Distance_constraint_stats_list.Viol_rms 0.1939
_Distance_constraint_stats_list.Viol_average_all_restraints 0.5216
_Distance_constraint_stats_list.Viol_average_violations_only 0.5216
_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 25.218 0.653 18 20 [***-*************+**]
1 6 ARG 27.728 0.732 9 20 [********+**-********]
1 7 HIS 23.834 0.767 20 20 [*****************-*+]
1 8 ALA 34.211 0.653 18 20 [****-************+**]
1 9 PHE 27.728 0.732 9 20 [********+**-********]
1 10 ARG 42.372 0.804 12 20 [***********+*****-**]
1 11 SER 8.993 0.515 5 1 "[ + 1 . 2]"
1 13 PHE 18.539 0.804 12 10 "[ ** -* 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 ALA H . . 1.800 2.450 2.440 2.453 0.653 18 20 [*****************+*-] 3
2 1 5 LEU O 1 8 ALA N . . 2.700 3.311 3.309 3.316 0.616 12 20 [***-*******+********] 3
3 1 6 ARG O 1 9 PHE H . . 1.800 2.508 2.416 2.532 0.732 9 20 [********+**-********] 3
4 1 6 ARG O 1 9 PHE N . . 2.700 3.379 3.290 3.403 0.703 15 20 [***********-**+*****] 3
5 1 7 HIS O 1 10 ARG H . . 1.800 2.406 2.309 2.567 0.767 20 20 [*****************-*+] 3
6 1 7 HIS O 1 10 ARG N . . 2.700 3.285 3.202 3.446 0.746 20 20 [*****************-*+] 3
7 1 8 ALA O 1 11 SER H . . 1.800 2.086 1.905 2.315 0.515 5 1 "[ + 1 . 2]" 3
8 1 8 ALA O 1 11 SER N . . 2.700 2.863 2.760 3.067 0.367 1 0 "[ . 1 . 2]" 3
9 1 10 ARG O 1 13 PHE H . . 1.800 2.320 1.946 2.604 0.804 12 10 "[ ** -* 1*+ * ***]" 3
10 1 10 ARG O 1 13 PHE N . . 2.700 3.107 2.753 3.374 0.674 12 5 "[ . 1*+ - * *]" 3
stop_
save_
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