Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
573530 | 2mfq RC | 19562 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mfq
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 96
_Distance_constraint_stats_list.Viol_count 283
_Distance_constraint_stats_list.Viol_total 645.851
_Distance_constraint_stats_list.Viol_max 1.525
_Distance_constraint_stats_list.Viol_rms 0.0982
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0168
_Distance_constraint_stats_list.Viol_average_violations_only 0.1141
_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 12 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 PHE 0.763 0.093 6 0 "[ . 1 . 2]"
1 16 VAL 0.528 0.062 6 0 "[ . 1 . 2]"
1 17 ILE 0.624 0.105 19 0 "[ . 1 . 2]"
1 18 ASN 3.107 0.294 7 0 "[ . 1 . 2]"
1 19 VAL 3.279 0.154 17 0 "[ . 1 . 2]"
1 25 GLU 15.955 1.525 6 15 "[****-+** ** **** *]"
1 26 LEU 0.028 0.028 2 0 "[ . 1 . 2]"
1 27 GLY 3.079 0.294 7 0 "[ . 1 . 2]"
1 29 GLY 0.528 0.062 6 0 "[ . 1 . 2]"
1 30 ILE 1.129 0.118 15 0 "[ . 1 . 2]"
1 31 MET 0.763 0.093 6 0 "[ . 1 . 2]"
1 32 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 33 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 34 THR 0.329 0.042 1 0 "[ . 1 . 2]"
1 36 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 37 GLU 0.329 0.042 1 0 "[ . 1 . 2]"
1 38 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 39 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 40 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 41 TYR 1.129 0.118 15 0 "[ . 1 . 2]"
1 42 THR 0.417 0.077 19 0 "[ . 1 . 2]"
1 46 ASP 0.417 0.077 19 0 "[ . 1 . 2]"
1 48 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 50 TRP 0.004 0.004 17 0 "[ . 1 . 2]"
1 52 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 57 ARG 3.584 0.196 5 0 "[ . 1 . 2]"
1 58 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 59 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 61 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 63 ASN 2.290 0.159 8 0 "[ . 1 . 2]"
1 64 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 65 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 66 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 67 PHE 0.265 0.068 6 0 "[ . 1 . 2]"
1 68 GLU 3.584 0.196 5 0 "[ . 1 . 2]"
1 69 SER 0.004 0.004 17 0 "[ . 1 . 2]"
1 78 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 80 PHE 0.265 0.068 6 0 "[ . 1 . 2]"
1 81 ALA 3.279 0.154 17 0 "[ . 1 . 2]"
1 82 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 83 LYS 16.579 1.525 6 15 "[****-+** ** **** *]"
1 84 CYS 2.290 0.159 8 0 "[ . 1 . 2]"
1 86 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 87 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 88 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 89 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 90 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 91 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 92 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 93 MET 0.000 0.000 . 0 "[ . 1 . 2]"
1 94 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 95 GLN 0.020 0.020 14 0 "[ . 1 . 2]"
1 96 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 97 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 98 MET 0.000 0.000 . 0 "[ . 1 . 2]"
1 99 GLN 0.020 0.020 14 0 "[ . 1 . 2]"
1 100 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 101 ASN 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 12 ASN O 1 33 LEU H 1.800 . 2.300 1.815 1.685 2.159 . 0 0 "[ . 1 . 2]" 1
2 1 12 ASN O 1 33 LEU N 2.800 2.300 3.300 2.767 2.635 3.050 . 0 0 "[ . 1 . 2]" 1
3 1 14 PHE H 1 31 MET O 1.800 . 2.300 2.326 2.131 2.393 0.093 6 0 "[ . 1 . 2]" 1
4 1 14 PHE N 1 31 MET O 2.800 2.300 3.300 3.282 3.113 3.314 0.014 17 0 "[ . 1 . 2]" 1
5 1 14 PHE O 1 31 MET H 1.800 . 2.300 1.636 1.559 1.856 . 0 0 "[ . 1 . 2]" 1
6 1 14 PHE O 1 31 MET N 2.800 2.300 3.300 2.541 2.500 2.608 . 0 0 "[ . 1 . 2]" 1
7 1 16 VAL H 1 29 GLY O 1.800 . 2.400 2.112 1.802 2.377 . 0 0 "[ . 1 . 2]" 1
8 1 16 VAL N 1 29 GLY O 2.800 2.300 3.300 2.711 2.594 2.934 . 0 0 "[ . 1 . 2]" 1
9 1 16 VAL O 1 29 GLY H 1.800 . 2.300 2.309 2.061 2.362 0.062 6 0 "[ . 1 . 2]" 1
10 1 16 VAL O 1 29 GLY N 2.800 2.300 3.300 2.872 2.718 3.063 . 0 0 "[ . 1 . 2]" 1
11 1 17 ILE H 1 83 LYS O 1.800 . 2.300 2.324 2.159 2.405 0.105 19 0 "[ . 1 . 2]" 1
12 1 17 ILE N 1 83 LYS O 2.800 2.300 3.300 2.908 2.872 2.950 . 0 0 "[ . 1 . 2]" 1
13 1 17 ILE O 1 83 LYS H 1.800 . 2.300 1.628 1.554 1.709 . 0 0 "[ . 1 . 2]" 1
14 1 17 ILE O 1 83 LYS N 2.800 2.300 3.300 2.510 2.470 2.549 . 0 0 "[ . 1 . 2]" 1
15 1 18 ASN H 1 27 GLY O 1.900 . 2.500 2.428 2.077 2.578 0.078 12 0 "[ . 1 . 2]" 1
16 1 18 ASN N 1 27 GLY O 2.800 2.300 3.300 3.133 2.744 3.336 0.036 1 0 "[ . 1 . 2]" 1
17 1 18 ASN O 1 26 LEU H 1.900 . 2.400 2.110 1.834 2.428 0.028 2 0 "[ . 1 . 2]" 1
18 1 18 ASN O 1 26 LEU N 2.800 2.300 3.300 2.847 2.625 3.113 . 0 0 "[ . 1 . 2]" 1
19 1 18 ASN O 1 27 GLY N 2.800 2.300 3.500 3.567 3.038 3.794 0.294 7 0 "[ . 1 . 2]" 1
20 1 19 VAL H 1 81 ALA O 1.800 . 2.300 2.411 2.356 2.454 0.154 17 0 "[ . 1 . 2]" 1
21 1 19 VAL N 1 81 ALA O 2.800 2.300 3.300 3.353 3.304 3.392 0.092 17 0 "[ . 1 . 2]" 1
22 1 25 GLU OE1 1 83 LYS NZ 2.900 2.400 3.700 4.362 2.714 5.225 1.525 6 15 "[****-+** ** **** *]" 1
23 1 30 ILE H 1 41 TYR O 1.800 . 2.300 1.898 1.808 2.036 . 0 0 "[ . 1 . 2]" 1
24 1 30 ILE N 1 41 TYR O 2.800 2.300 3.300 2.685 2.618 2.748 . 0 0 "[ . 1 . 2]" 1
25 1 30 ILE O 1 41 TYR H 1.800 . 2.300 2.354 2.257 2.418 0.118 15 0 "[ . 1 . 2]" 1
26 1 30 ILE O 1 41 TYR N 2.800 2.300 3.300 2.995 2.894 3.066 . 0 0 "[ . 1 . 2]" 1
27 1 32 GLU H 1 39 ILE O 1.800 . 2.300 1.777 1.698 1.845 . 0 0 "[ . 1 . 2]" 1
28 1 32 GLU N 1 39 ILE O 2.800 2.300 3.300 2.713 2.645 2.770 . 0 0 "[ . 1 . 2]" 1
29 1 32 GLU O 1 39 ILE H 1.800 . 2.300 1.899 1.779 2.056 . 0 0 "[ . 1 . 2]" 1
30 1 32 GLU O 1 39 ILE N 2.800 2.300 3.300 2.817 2.725 2.971 . 0 0 "[ . 1 . 2]" 1
31 1 34 THR H 1 37 GLU O 1.900 . 2.500 2.472 2.241 2.542 0.042 1 0 "[ . 1 . 2]" 1
32 1 34 THR N 1 37 GLU O 2.800 2.300 3.400 3.310 3.004 3.424 0.024 3 0 "[ . 1 . 2]" 1
33 1 34 THR O 1 52 TYR OH 2.800 2.300 3.300 2.973 2.867 3.067 . 0 0 "[ . 1 . 2]" 1
34 1 36 THR O 1 52 TYR H 2.000 . 2.700 1.712 1.646 1.754 . 0 0 "[ . 1 . 2]" 1
35 1 36 THR O 1 52 TYR N 3.000 2.500 3.700 2.569 2.510 2.604 . 0 0 "[ . 1 . 2]" 1
36 1 38 LEU H 1 50 TRP O 1.800 . 2.300 1.663 1.619 1.728 . 0 0 "[ . 1 . 2]" 1
37 1 38 LEU N 1 50 TRP O 2.800 2.300 3.300 2.634 2.598 2.675 . 0 0 "[ . 1 . 2]" 1
38 1 38 LEU O 1 50 TRP H 1.800 . 2.300 1.947 1.850 2.123 . 0 0 "[ . 1 . 2]" 1
39 1 38 LEU O 1 50 TRP N 2.800 2.300 3.300 2.722 2.639 2.815 . 0 0 "[ . 1 . 2]" 1
40 1 40 LEU H 1 48 VAL O 1.800 . 2.300 2.043 1.945 2.261 . 0 0 "[ . 1 . 2]" 1
41 1 40 LEU N 1 48 VAL O 2.800 2.300 3.300 2.619 2.554 2.789 . 0 0 "[ . 1 . 2]" 1
42 1 40 LEU O 1 48 VAL H 1.800 . 2.300 1.777 1.706 1.829 . 0 0 "[ . 1 . 2]" 1
43 1 40 LEU O 1 48 VAL N 2.800 2.300 3.300 2.569 2.528 2.612 . 0 0 "[ . 1 . 2]" 1
44 1 42 THR H 1 46 ASP O 1.900 . 2.500 2.448 1.895 2.577 0.077 19 0 "[ . 1 . 2]" 1
45 1 42 THR N 1 46 ASP O 2.900 2.400 3.500 3.369 2.765 3.511 0.011 19 0 "[ . 1 . 2]" 1
46 1 50 TRP NE1 1 69 SER OG 2.800 2.300 3.500 3.241 2.982 3.504 0.004 17 0 "[ . 1 . 2]" 1
47 1 57 ARG H 1 68 GLU O 1.800 . 2.600 2.691 2.620 2.762 0.162 9 0 "[ . 1 . 2]" 1
48 1 57 ARG N 1 68 GLU O 2.800 2.300 3.500 3.561 3.499 3.630 0.130 9 0 "[ . 1 . 2]" 1
49 1 57 ARG NE 1 68 GLU OE1 2.800 2.300 3.700 3.168 2.563 3.896 0.196 5 0 "[ . 1 . 2]" 1
50 1 57 ARG O 1 68 GLU H 1.800 . 2.300 1.687 1.602 1.837 . 0 0 "[ . 1 . 2]" 1
51 1 57 ARG O 1 68 GLU N 2.800 2.300 3.300 2.522 2.491 2.584 . 0 0 "[ . 1 . 2]" 1
52 1 58 TYR OH 1 98 MET SD 2.800 2.300 3.500 3.035 2.985 3.099 . 0 0 "[ . 1 . 2]" 1
53 1 59 GLY H 1 66 SER O 1.800 . 2.300 1.777 1.751 1.808 . 0 0 "[ . 1 . 2]" 1
54 1 59 GLY N 1 66 SER O 2.800 2.300 3.300 2.695 2.672 2.719 . 0 0 "[ . 1 . 2]" 1
55 1 59 GLY O 1 66 SER H 1.900 . 2.600 2.050 1.990 2.110 . 0 0 "[ . 1 . 2]" 1
56 1 59 GLY O 1 66 SER N 2.800 2.300 3.300 2.990 2.933 3.051 . 0 0 "[ . 1 . 2]" 1
57 1 61 ASP H 1 64 LEU O 1.800 . 2.300 1.654 1.620 1.681 . 0 0 "[ . 1 . 2]" 1
58 1 61 ASP N 1 64 LEU O 2.800 2.300 3.300 2.594 2.549 2.640 . 0 0 "[ . 1 . 2]" 1
59 1 61 ASP O 1 64 LEU H 1.800 . 2.300 1.818 1.549 2.173 . 0 0 "[ . 1 . 2]" 1
60 1 61 ASP O 1 64 LEU N 2.800 2.300 3.300 2.637 2.493 2.806 . 0 0 "[ . 1 . 2]" 1
61 1 63 ASN O 1 84 CYS H 1.800 . 2.400 2.514 2.464 2.559 0.159 8 0 "[ . 1 . 2]" 1
62 1 63 ASN O 1 84 CYS N 2.800 2.300 3.300 2.760 2.711 2.813 . 0 0 "[ . 1 . 2]" 1
63 1 65 PHE H 1 82 PHE O 1.800 . 2.300 1.701 1.671 1.768 . 0 0 "[ . 1 . 2]" 1
64 1 65 PHE N 1 82 PHE O 2.800 2.300 3.300 2.614 2.595 2.640 . 0 0 "[ . 1 . 2]" 1
65 1 65 PHE O 1 82 PHE H 1.800 . 2.300 1.625 1.599 1.654 . 0 0 "[ . 1 . 2]" 1
66 1 65 PHE O 1 82 PHE N 2.800 2.300 3.300 2.606 2.578 2.637 . 0 0 "[ . 1 . 2]" 1
67 1 67 PHE H 1 80 PHE O 1.900 . 2.500 2.336 1.802 2.568 0.068 6 0 "[ . 1 . 2]" 1
68 1 67 PHE N 1 80 PHE O 2.900 2.400 3.500 3.228 2.752 3.423 . 0 0 "[ . 1 . 2]" 1
69 1 67 PHE O 1 80 PHE H 1.800 . 2.300 1.915 1.740 2.014 . 0 0 "[ . 1 . 2]" 1
70 1 67 PHE O 1 80 PHE N 2.800 2.300 3.300 2.874 2.715 2.959 . 0 0 "[ . 1 . 2]" 1
71 1 69 SER H 1 78 GLY O 1.800 . 2.400 1.943 1.741 2.173 . 0 0 "[ . 1 . 2]" 1
72 1 69 SER N 1 78 GLY O 2.800 2.300 3.300 2.847 2.678 3.065 . 0 0 "[ . 1 . 2]" 1
73 1 86 ARG O 1 90 LEU H 1.800 . 2.300 1.528 1.488 1.555 . 0 0 "[ . 1 . 2]" 1
74 1 86 ARG O 1 90 LEU N 2.800 2.300 3.300 2.483 2.463 2.512 . 0 0 "[ . 1 . 2]" 1
75 1 87 ALA O 1 91 PHE H 1.800 . 2.300 1.633 1.598 1.690 . 0 0 "[ . 1 . 2]" 1
76 1 87 ALA O 1 91 PHE N 2.800 2.300 3.300 2.555 2.524 2.593 . 0 0 "[ . 1 . 2]" 1
77 1 88 GLU O 1 92 ASN H 2.000 . 2.800 1.965 1.853 2.173 . 0 0 "[ . 1 . 2]" 1
78 1 88 GLU O 1 92 ASN N 3.000 2.500 3.700 2.883 2.778 3.081 . 0 0 "[ . 1 . 2]" 1
79 1 89 GLU O 1 93 MET H 1.800 . 2.300 1.712 1.657 1.803 . 0 0 "[ . 1 . 2]" 1
80 1 89 GLU O 1 93 MET N 2.800 2.300 3.300 2.678 2.627 2.765 . 0 0 "[ . 1 . 2]" 1
81 1 90 LEU O 1 94 LEU H 1.800 . 2.300 1.725 1.635 1.789 . 0 0 "[ . 1 . 2]" 1
82 1 90 LEU O 1 94 LEU N 2.800 2.300 3.300 2.693 2.616 2.745 . 0 0 "[ . 1 . 2]" 1
83 1 91 PHE O 1 95 GLN H 1.800 . 2.300 1.744 1.717 1.769 . 0 0 "[ . 1 . 2]" 1
84 1 91 PHE O 1 95 GLN N 2.800 2.300 3.300 2.704 2.676 2.724 . 0 0 "[ . 1 . 2]" 1
85 1 92 ASN O 1 96 GLU H 1.800 . 2.300 1.761 1.660 1.838 . 0 0 "[ . 1 . 2]" 1
86 1 92 ASN O 1 96 GLU N 2.800 2.300 3.300 2.713 2.637 2.786 . 0 0 "[ . 1 . 2]" 1
87 1 93 MET O 1 97 ILE H 1.800 . 2.300 1.622 1.580 1.696 . 0 0 "[ . 1 . 2]" 1
88 1 93 MET O 1 97 ILE N 2.800 2.300 3.300 2.603 2.555 2.673 . 0 0 "[ . 1 . 2]" 1
89 1 94 LEU O 1 98 MET H 1.800 . 2.400 1.771 1.726 1.811 . 0 0 "[ . 1 . 2]" 1
90 1 94 LEU O 1 98 MET N 2.800 2.300 3.300 2.723 2.671 2.759 . 0 0 "[ . 1 . 2]" 1
91 1 95 GLN O 1 99 GLN H 1.800 . 2.400 2.013 1.718 2.420 0.020 14 0 "[ . 1 . 2]" 1
92 1 95 GLN O 1 99 GLN N 2.800 2.300 3.300 2.856 2.650 3.096 . 0 0 "[ . 1 . 2]" 1
93 1 96 GLU O 1 100 ASN H 1.800 . 2.300 1.841 1.630 2.230 . 0 0 "[ . 1 . 2]" 1
94 1 96 GLU O 1 100 ASN N 2.800 2.300 3.300 2.689 2.577 2.771 . 0 0 "[ . 1 . 2]" 1
95 1 97 ILE O 1 101 ASN H 1.800 . 2.400 1.945 1.769 2.100 . 0 0 "[ . 1 . 2]" 1
96 1 97 ILE O 1 101 ASN N 2.800 2.300 3.400 2.767 2.694 2.843 . 0 0 "[ . 1 . 2]" 1
stop_
save_