NMR Restraints Grid
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NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
599555 |
2mz2   |
25470 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mz2
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 66
_Distance_constraint_stats_list.Viol_count 27
_Distance_constraint_stats_list.Viol_total 3.704
_Distance_constraint_stats_list.Viol_max 0.011
_Distance_constraint_stats_list.Viol_rms 0.0011
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0001
_Distance_constraint_stats_list.Viol_average_violations_only 0.0069
_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 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 ASP 0.000 0.000 14 0 "[ . 1 . 2]"
1 5 LEU 0.001 0.001 14 0 "[ . 1 . 2]"
1 6 ARG 0.000 0.000 14 0 "[ . 1 . 2]"
1 7 HIS 0.001 0.001 14 0 "[ . 1 . 2]"
1 8 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 PHE 0.000 0.000 10 0 "[ . 1 . 2]"
1 10 ARG 0.000 0.000 10 0 "[ . 1 . 2]"
1 11 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 MET 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 PRO 0.183 0.011 13 0 "[ . 1 . 2]"
1 15 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 SER 0.001 0.001 10 0 "[ . 1 . 2]"
1 17 GLU 0.001 0.001 10 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 QB 1 3 LYS H . . 4.500 3.407 2.085 4.495 . 0 0 "[ . 1 . 2]" 1
2 1 3 LYS H 1 4 ASP H . . 2.800 2.422 2.283 2.539 . 0 0 "[ . 1 . 2]" 1
3 1 3 LYS HA 1 4 ASP H . . 3.500 3.409 3.293 3.494 . 0 0 "[ . 1 . 2]" 1
4 1 3 LYS HA 1 5 LEU H . . 4.500 3.797 3.527 4.046 . 0 0 "[ . 1 . 2]" 1
5 1 3 LYS QB 1 4 ASP H . . 4.500 3.363 2.819 3.789 . 0 0 "[ . 1 . 2]" 1
6 1 4 ASP HA 1 7 HIS H . . 4.500 3.535 3.421 3.616 . 0 0 "[ . 1 . 2]" 1
7 1 4 ASP HA 1 6 ARG H . . 3.500 3.497 3.488 3.500 0.000 14 0 "[ . 1 . 2]" 1
8 1 4 ASP H 1 5 LEU H . . 2.800 2.412 2.277 2.507 . 0 0 "[ . 1 . 2]" 1
9 1 4 ASP HA 1 5 LEU H . . 3.500 3.421 3.415 3.428 . 0 0 "[ . 1 . 2]" 1
10 1 4 ASP HA 1 7 HIS QB . . 4.500 3.535 3.132 3.903 . 0 0 "[ . 1 . 2]" 1
11 1 4 ASP HB2 1 5 LEU H . . 3.500 3.480 3.435 3.500 . 0 0 "[ . 1 . 2]" 1
12 1 4 ASP HB3 1 5 LEU H . . 3.500 3.484 3.438 3.500 . 0 0 "[ . 1 . 2]" 1
13 1 5 LEU H 1 6 ARG H . . 2.800 2.633 2.609 2.652 . 0 0 "[ . 1 . 2]" 1
14 1 5 LEU H 1 7 HIS H . . 4.200 4.197 4.190 4.201 0.001 14 0 "[ . 1 . 2]" 1
15 1 5 LEU HA 1 7 HIS H . . 3.800 3.652 3.584 3.765 . 0 0 "[ . 1 . 2]" 1
16 1 5 LEU HA 1 6 ARG H . . 3.500 3.417 3.410 3.427 . 0 0 "[ . 1 . 2]" 1
17 1 5 LEU QB 1 6 ARG H . . 3.500 3.064 3.014 3.099 . 0 0 "[ . 1 . 2]" 1
18 1 6 ARG N 1 7 HIS H . . 2.800 2.223 2.209 2.248 . 0 0 "[ . 1 . 2]" 1
19 1 6 ARG H 1 7 HIS H . . 2.800 2.476 2.461 2.487 . 0 0 "[ . 1 . 2]" 1
20 1 6 ARG HA 1 7 HIS H . . 3.500 3.400 3.382 3.427 . 0 0 "[ . 1 . 2]" 1
21 1 6 ARG HA 1 9 PHE H . . 4.200 3.730 3.566 3.941 . 0 0 "[ . 1 . 2]" 1
22 1 6 ARG HA 1 9 PHE QB . . 4.500 3.661 3.348 3.998 . 0 0 "[ . 1 . 2]" 1
23 1 6 ARG HA 1 8 ALA H . . 3.800 3.594 3.538 3.672 . 0 0 "[ . 1 . 2]" 1
24 1 6 ARG H 1 8 ALA H . . 4.200 4.159 4.077 4.199 . 0 0 "[ . 1 . 2]" 1
25 1 6 ARG QB 1 7 HIS H . . 3.500 3.110 3.015 3.158 . 0 0 "[ . 1 . 2]" 1
26 1 7 HIS H 1 8 ALA H . . 2.800 2.491 2.473 2.538 . 0 0 "[ . 1 . 2]" 1
27 1 7 HIS H 1 9 PHE H . . 4.200 4.186 4.167 4.200 . 0 0 "[ . 1 . 2]" 1
28 1 7 HIS HA 1 8 ALA H . . 3.400 3.395 3.384 3.400 . 0 0 "[ . 1 . 2]" 1
29 1 7 HIS HA 1 9 PHE H . . 3.800 3.595 3.391 3.793 . 0 0 "[ . 1 . 2]" 1
30 1 7 HIS QB 1 8 ALA H . . 3.800 3.133 3.096 3.523 . 0 0 "[ . 1 . 2]" 1
31 1 8 ALA H 1 9 PHE H . . 2.800 2.499 2.465 2.551 . 0 0 "[ . 1 . 2]" 1
32 1 8 ALA HA 1 9 PHE H . . 3.500 3.396 3.326 3.451 . 0 0 "[ . 1 . 2]" 1
33 1 8 ALA HA 1 10 ARG H . . 3.800 3.690 3.429 3.798 . 0 0 "[ . 1 . 2]" 1
34 1 8 ALA HA 1 11 SER HB2 . . 4.500 3.210 2.505 4.455 . 0 0 "[ . 1 . 2]" 1
35 1 8 ALA HA 1 11 SER HB3 . . 4.500 3.508 2.446 4.403 . 0 0 "[ . 1 . 2]" 1
36 1 8 ALA MB 1 9 PHE H . . 3.500 3.054 2.914 3.210 . 0 0 "[ . 1 . 2]" 1
37 1 9 PHE H 1 10 ARG H . . 2.800 2.575 2.459 2.707 . 0 0 "[ . 1 . 2]" 1
38 1 9 PHE HA 1 10 ARG H . . 3.500 3.453 3.367 3.500 0.000 10 0 "[ . 1 . 2]" 1
39 1 9 PHE H 1 11 SER H . . 4.200 4.066 3.903 4.192 . 0 0 "[ . 1 . 2]" 1
40 1 9 PHE HB2 1 10 ARG H . . 4.000 3.471 3.096 3.999 . 0 0 "[ . 1 . 2]" 1
41 1 9 PHE HB3 1 10 ARG H . . 4.000 3.348 2.954 3.770 . 0 0 "[ . 1 . 2]" 1
42 1 10 ARG H 1 11 SER H . . 2.800 2.350 2.248 2.466 . 0 0 "[ . 1 . 2]" 1
43 1 10 ARG HA 1 11 SER H . . 3.500 3.467 3.380 3.500 . 0 0 "[ . 1 . 2]" 1
44 1 10 ARG HA 1 13 PHE H . . 4.000 3.619 3.329 3.889 . 0 0 "[ . 1 . 2]" 1
45 1 10 ARG HA 1 13 PHE QB . . 4.500 3.205 2.627 3.675 . 0 0 "[ . 1 . 2]" 1
46 1 10 ARG H 1 12 MET H . . 4.200 3.935 3.692 4.170 . 0 0 "[ . 1 . 2]" 1
47 1 10 ARG HA 1 12 MET H . . 4.200 3.881 3.628 4.159 . 0 0 "[ . 1 . 2]" 1
48 1 10 ARG QB 1 11 SER H . . 3.500 2.925 2.754 3.158 . 0 0 "[ . 1 . 2]" 1
49 1 11 SER H 1 12 MET H . . 2.800 2.504 2.458 2.654 . 0 0 "[ . 1 . 2]" 1
50 1 11 SER HA 1 12 MET H . . 3.500 3.445 3.397 3.499 . 0 0 "[ . 1 . 2]" 1
51 1 11 SER HA 1 13 PHE H . . 4.000 3.728 3.476 3.995 . 0 0 "[ . 1 . 2]" 1
52 1 11 SER H 1 13 PHE H . . 4.200 4.099 3.870 4.193 . 0 0 "[ . 1 . 2]" 1
53 1 11 SER HB2 1 12 MET H . . 4.500 3.826 2.869 4.289 . 0 0 "[ . 1 . 2]" 1
54 1 11 SER HB3 1 12 MET H . . 4.500 3.353 2.986 4.257 . 0 0 "[ . 1 . 2]" 1
55 1 12 MET H 1 13 PHE H . . 2.800 2.518 2.460 2.648 . 0 0 "[ . 1 . 2]" 1
56 1 12 MET HA 1 13 PHE H . . 3.500 3.420 3.350 3.473 . 0 0 "[ . 1 . 2]" 1
57 1 12 MET QB 1 13 PHE H . . 3.500 3.065 2.857 3.247 . 0 0 "[ . 1 . 2]" 1
58 1 13 PHE HA 1 15 SER H . . 4.200 4.031 3.963 4.173 . 0 0 "[ . 1 . 2]" 1
59 1 13 PHE H 1 14 PRO QD . . 4.500 4.367 4.359 4.371 . 0 0 "[ . 1 . 2]" 1
60 1 14 PRO HA 1 15 SER H . . 3.500 3.417 3.364 3.493 . 0 0 "[ . 1 . 2]" 1
61 1 14 PRO QB 1 15 SER H . . 4.000 3.520 3.327 3.629 . 0 0 "[ . 1 . 2]" 1
62 1 14 PRO CG 1 14 PRO N . . 2.330 2.339 2.335 2.341 0.011 13 0 "[ . 1 . 2]" 1
63 1 15 SER H 1 16 SER H . . 2.800 2.523 2.387 2.564 . 0 0 "[ . 1 . 2]" 1
64 1 15 SER HA 1 16 SER H . . 3.500 3.394 3.285 3.499 . 0 0 "[ . 1 . 2]" 1
65 1 16 SER HA 1 17 GLU H . . 3.500 3.446 3.343 3.501 0.001 10 0 "[ . 1 . 2]" 1
66 1 16 SER H 1 17 GLU H . . 2.800 2.392 2.273 2.518 . 0 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 10
_Distance_constraint_stats_list.Viol_count 200
_Distance_constraint_stats_list.Viol_total 2403.364
_Distance_constraint_stats_list.Viol_max 0.927
_Distance_constraint_stats_list.Viol_rms 0.1149
_Distance_constraint_stats_list.Viol_average_all_restraints 0.6008
_Distance_constraint_stats_list.Viol_average_violations_only 0.6008
_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 24.364 0.646 12 20 [****-******+********]
1 6 ARG 23.251 0.678 1 19 "[+********** ******-*]"
1 7 HIS 27.449 0.799 10 20 [*********+*******-**]
1 8 ALA 46.792 0.927 5 20 [-***+***************]
1 9 PHE 23.251 0.678 1 19 "[+********** ******-*]"
1 10 ARG 50.125 0.827 3 20 [**+************-****]
1 11 SER 22.428 0.927 5 18 "[-***+******** ** ***]"
1 13 PHE 22.676 0.827 3 15 "[**+*. * ******-***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 LEU O 1 8 ALA H . . 1.800 2.399 2.377 2.431 0.631 18 20 [****-************+**] 2
2 1 5 LEU O 1 8 ALA N . . 2.700 3.319 3.303 3.346 0.646 12 20 [****-******+********] 2
3 1 6 ARG O 1 9 PHE H . . 1.800 2.371 2.211 2.478 0.678 1 19 "[+********** ******-*]" 2
4 1 6 ARG O 1 9 PHE N . . 2.700 3.292 3.147 3.358 0.658 1 19 "[+********** *******-]" 2
5 1 7 HIS O 1 10 ARG H . . 1.800 2.481 2.284 2.599 0.799 10 19 "[***** ***+*******-**]" 2
6 1 7 HIS O 1 10 ARG N . . 2.700 3.391 3.235 3.486 0.786 10 20 [*****-***+**********] 2
7 1 8 ALA O 1 11 SER H . . 1.800 2.460 2.234 2.727 0.927 5 18 "[-***+******** ** ***]" 2
8 1 8 ALA O 1 11 SER N . . 2.700 3.162 2.991 3.448 0.748 5 8 "[ * +* * 1 * * *-]" 2
9 1 10 ARG O 1 13 PHE H . . 1.800 2.382 2.080 2.627 0.827 3 15 "[**+*. * ******-***2]" 2
10 1 10 ARG O 1 13 PHE N . . 2.700 3.252 2.898 3.421 0.721 11 13 "[****. * *+*-** **2]" 2
stop_
save_
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