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 |
|
|
473669 |
2ju3   |
15429 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2ju3
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 90
_Distance_constraint_stats_list.Viol_count 102
_Distance_constraint_stats_list.Viol_total 619.546
_Distance_constraint_stats_list.Viol_max 2.786
_Distance_constraint_stats_list.Viol_rms 0.3806
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0688
_Distance_constraint_stats_list.Viol_average_violations_only 0.6074
_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 5 GLY 0.000 0.000 . 0 "[ . 1]"
1 6 LYS 0.257 0.101 4 0 "[ . 1]"
1 8 GLN 0.000 0.000 . 0 "[ . 1]"
1 10 GLN 48.820 2.786 8 9 "[****- *+**]"
1 17 PRO 0.000 0.000 . 0 "[ . 1]"
1 18 PHE 0.000 0.000 . 0 "[ . 1]"
1 19 MET 0.060 0.025 8 0 "[ . 1]"
1 20 LYS 3.147 0.313 7 0 "[ . 1]"
1 21 ALA 0.000 0.000 . 0 "[ . 1]"
1 22 MET 0.000 0.000 . 0 "[ . 1]"
1 23 GLY 0.060 0.025 8 0 "[ . 1]"
1 24 LEU 3.147 0.313 7 0 "[ . 1]"
1 40 GLU 0.000 0.000 . 0 "[ . 1]"
1 41 ILE 0.000 0.000 . 0 "[ . 1]"
1 42 VAL 0.000 0.000 . 0 "[ . 1]"
1 44 GLU 0.425 0.144 5 0 "[ . 1]"
1 46 LYS 0.000 0.000 . 0 "[ . 1]"
1 47 LYS 0.425 0.144 5 0 "[ . 1]"
1 48 VAL 0.000 0.000 . 0 "[ . 1]"
1 49 LYS 0.000 0.000 . 0 "[ . 1]"
1 50 LEU 0.000 0.000 . 0 "[ . 1]"
1 51 THR 0.000 0.000 . 0 "[ . 1]"
1 61 ASN 0.000 0.000 . 0 "[ . 1]"
1 63 PHE 0.000 0.000 . 0 "[ . 1]"
1 65 LEU 0.000 0.000 . 0 "[ . 1]"
1 69 CYS 0.000 0.000 . 0 "[ . 1]"
1 71 LEU 0.000 0.000 . 0 "[ . 1]"
1 79 VAL 0.000 0.000 . 0 "[ . 1]"
1 81 ALA 0.000 0.000 . 0 "[ . 1]"
1 84 LYS 0.816 0.116 7 0 "[ . 1]"
1 89 ASN 2.116 0.188 5 0 "[ . 1]"
1 91 MET 6.315 1.107 8 4 "[* . -+*1]"
1 92 VAL 0.816 0.116 7 0 "[ . 1]"
1 93 THR 0.000 0.000 . 0 "[ . 1]"
1 95 PHE 0.000 0.000 . 0 "[ . 1]"
1 98 ILE 0.000 0.000 . 0 "[ . 1]"
1 99 LYS 0.000 0.000 . 0 "[ . 1]"
1 100 SER 0.000 0.000 . 0 "[ . 1]"
1 101 VAL 0.000 0.000 . 0 "[ . 1]"
1 102 THR 6.315 1.107 8 4 "[* . -+*1]"
1 103 GLU 0.000 0.000 . 0 "[ . 1]"
1 104 PHE 2.116 0.188 5 0 "[ . 1]"
1 109 ILE 0.000 0.000 . 0 "[ . 1]"
1 110 THR 0.000 0.000 . 0 "[ . 1]"
1 111 ASN 0.000 0.000 . 0 "[ . 1]"
1 112 THR 0.000 0.000 . 0 "[ . 1]"
1 113 MET 0.000 0.000 . 0 "[ . 1]"
1 114 THR 0.000 0.000 . 0 "[ . 1]"
1 115 LEU 0.000 0.000 . 0 "[ . 1]"
1 118 ILE 0.000 0.000 . 0 "[ . 1]"
1 120 TYR 0.000 0.000 . 0 "[ . 1]"
1 122 ARG 0.000 0.000 . 0 "[ . 1]"
1 123 VAL 48.820 2.786 8 9 "[****- *+**]"
1 124 SER 0.000 0.000 . 0 "[ . 1]"
1 125 LYS 0.000 0.000 . 0 "[ . 1]"
1 127 ILE 0.257 0.101 4 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 GLY H 1 41 ILE O 1.800 . 2.500 1.762 1.659 1.896 . 0 0 "[ . 1]" 1
2 1 5 GLY N 1 41 ILE O 2.700 2.300 3.400 2.666 2.587 2.765 . 0 0 "[ . 1]" 1
3 1 5 GLY O 1 41 ILE H 1.800 . 2.500 1.780 1.703 1.957 . 0 0 "[ . 1]" 1
4 1 5 GLY O 1 41 ILE N 2.700 2.300 3.400 2.723 2.671 2.876 . 0 0 "[ . 1]" 1
5 1 6 LYS O 1 127 ILE H 1.800 . 2.500 2.412 2.294 2.523 0.023 4 0 "[ . 1]" 1
6 1 6 LYS O 1 127 ILE N 2.700 2.300 3.400 3.371 3.237 3.501 0.101 4 0 "[ . 1]" 1
7 1 8 GLN H 1 125 LYS O 1.800 . 2.500 1.959 1.745 2.172 . 0 0 "[ . 1]" 1
8 1 8 GLN N 1 125 LYS O 2.700 2.300 3.400 2.750 2.550 2.984 . 0 0 "[ . 1]" 1
9 1 8 GLN O 1 125 LYS H 1.800 . 2.500 1.794 1.660 1.970 . 0 0 "[ . 1]" 1
10 1 8 GLN O 1 125 LYS N 2.700 2.300 3.400 2.739 2.633 2.926 . 0 0 "[ . 1]" 1
11 1 10 GLN H 1 123 VAL O 1.800 . 2.500 1.662 1.563 1.725 . 0 0 "[ . 1]" 1
12 1 10 GLN N 1 123 VAL O 2.700 2.300 3.400 2.614 2.453 2.706 . 0 0 "[ . 1]" 1
13 1 10 GLN O 1 123 VAL H 1.800 . 2.500 4.939 2.866 5.286 2.786 8 9 "[****- *+**]" 1
14 1 10 GLN O 1 123 VAL N 2.700 2.300 3.400 5.843 3.832 6.170 2.770 8 9 "[****- *+**]" 1
15 1 17 PRO O 1 21 ALA H 1.800 . 2.500 2.078 1.915 2.278 . 0 0 "[ . 1]" 1
16 1 17 PRO O 1 21 ALA N 2.700 2.300 3.400 3.003 2.829 3.199 . 0 0 "[ . 1]" 1
17 1 18 PHE O 1 22 MET H 1.800 . 2.500 2.217 2.140 2.297 . 0 0 "[ . 1]" 1
18 1 18 PHE O 1 22 MET N 2.700 2.300 3.400 2.863 2.790 2.951 . 0 0 "[ . 1]" 1
19 1 19 MET O 1 23 GLY H 1.800 . 2.500 2.444 2.301 2.525 0.025 8 0 "[ . 1]" 1
20 1 19 MET O 1 23 GLY N 2.700 2.300 3.400 2.864 2.821 2.911 . 0 0 "[ . 1]" 1
21 1 20 LYS O 1 24 LEU H 1.800 . 2.500 2.787 2.722 2.813 0.313 7 0 "[ . 1]" 1
22 1 20 LYS O 1 24 LEU N 2.700 2.300 3.400 3.418 3.299 3.456 0.056 7 0 "[ . 1]" 1
23 1 40 GLU H 1 51 THR O 1.800 . 2.500 1.781 1.679 1.931 . 0 0 "[ . 1]" 1
24 1 40 GLU N 1 51 THR O 2.700 2.300 3.400 2.680 2.584 2.767 . 0 0 "[ . 1]" 1
25 1 40 GLU O 1 51 THR H 1.800 . 2.500 1.957 1.854 2.177 . 0 0 "[ . 1]" 1
26 1 40 GLU O 1 51 THR N 2.700 2.300 3.400 2.895 2.797 3.055 . 0 0 "[ . 1]" 1
27 1 42 VAL H 1 49 LYS O 1.800 . 2.500 2.198 1.990 2.438 . 0 0 "[ . 1]" 1
28 1 42 VAL N 1 49 LYS O 2.700 2.300 3.400 3.087 2.916 3.271 . 0 0 "[ . 1]" 1
29 1 42 VAL O 1 49 LYS H 1.800 . 2.500 1.609 1.493 1.671 . 0 0 "[ . 1]" 1
30 1 42 VAL O 1 49 LYS N 2.700 2.300 3.400 2.573 2.466 2.630 . 0 0 "[ . 1]" 1
31 1 44 GLU H 1 47 LYS O 1.800 . 2.500 1.788 1.698 1.912 . 0 0 "[ . 1]" 1
32 1 44 GLU N 1 47 LYS O 2.700 2.300 3.400 2.661 2.582 2.716 . 0 0 "[ . 1]" 1
33 1 44 GLU O 1 47 LYS H 1.800 . 2.500 2.506 2.313 2.644 0.144 5 0 "[ . 1]" 1
34 1 44 GLU O 1 47 LYS N 2.700 2.300 3.400 3.021 2.856 3.121 . 0 0 "[ . 1]" 1
35 1 46 LYS O 1 65 LEU H 1.800 . 2.500 2.301 2.160 2.370 . 0 0 "[ . 1]" 1
36 1 46 LYS O 1 65 LEU N 2.700 2.300 3.400 3.103 3.017 3.178 . 0 0 "[ . 1]" 1
37 1 48 VAL H 1 63 PHE O 1.800 . 2.500 1.748 1.693 1.860 . 0 0 "[ . 1]" 1
38 1 48 VAL N 1 63 PHE O 2.700 2.300 3.400 2.664 2.614 2.761 . 0 0 "[ . 1]" 1
39 1 48 VAL O 1 63 PHE H 1.800 . 2.500 2.069 1.902 2.194 . 0 0 "[ . 1]" 1
40 1 48 VAL O 1 63 PHE N 2.700 2.300 3.400 3.008 2.860 3.119 . 0 0 "[ . 1]" 1
41 1 50 LEU H 1 61 ASN O 1.800 . 2.500 1.786 1.693 1.933 . 0 0 "[ . 1]" 1
42 1 50 LEU N 1 61 ASN O 2.700 2.300 3.400 2.720 2.650 2.798 . 0 0 "[ . 1]" 1
43 1 50 LEU O 1 61 ASN H 1.800 . 2.500 1.895 1.728 2.127 . 0 0 "[ . 1]" 1
44 1 50 LEU O 1 61 ASN N 2.700 2.300 3.400 2.878 2.718 3.110 . 0 0 "[ . 1]" 1
45 1 69 CYS H 1 81 ALA O 1.800 . 2.500 1.839 1.678 2.395 . 0 0 "[ . 1]" 1
46 1 69 CYS N 1 81 ALA O 2.700 2.300 3.400 2.767 2.615 3.290 . 0 0 "[ . 1]" 1
47 1 69 CYS O 1 81 ALA H 1.800 . 2.500 1.628 1.572 1.667 . 0 0 "[ . 1]" 1
48 1 69 CYS O 1 81 ALA N 2.700 2.300 3.400 2.596 2.560 2.639 . 0 0 "[ . 1]" 1
49 1 71 LEU H 1 79 VAL O 1.800 . 2.500 1.683 1.651 1.745 . 0 0 "[ . 1]" 1
50 1 71 LEU N 1 79 VAL O 2.700 2.300 3.400 2.657 2.606 2.727 . 0 0 "[ . 1]" 1
51 1 71 LEU O 1 79 VAL H 1.800 . 2.500 1.835 1.665 2.080 . 0 0 "[ . 1]" 1
52 1 71 LEU O 1 79 VAL N 2.700 2.300 3.400 2.765 2.607 3.000 . 0 0 "[ . 1]" 1
53 1 84 LYS H 1 92 VAL O 1.800 . 2.500 2.520 2.140 2.616 0.116 7 0 "[ . 1]" 1
54 1 84 LYS N 1 92 VAL O 2.700 2.300 3.400 3.386 3.075 3.465 0.065 2 0 "[ . 1]" 1
55 1 84 LYS O 1 92 VAL H 1.800 . 2.500 1.906 1.728 2.021 . 0 0 "[ . 1]" 1
56 1 84 LYS O 1 92 VAL N 2.700 2.300 3.400 2.819 2.626 2.917 . 0 0 "[ . 1]" 1
57 1 89 ASN O 1 104 PHE H 1.800 . 2.500 2.637 2.548 2.688 0.188 5 0 "[ . 1]" 1
58 1 89 ASN O 1 104 PHE N 2.700 2.300 3.400 3.475 3.403 3.526 0.126 4 0 "[ . 1]" 1
59 1 91 MET H 1 102 THR O 1.800 . 2.500 3.128 2.899 3.607 1.107 8 4 "[* . -+*1]" 1
60 1 91 MET N 1 102 THR O 2.700 2.300 3.400 3.110 2.942 3.405 0.005 8 0 "[ . 1]" 1
61 1 91 MET O 1 102 THR H 1.800 . 2.500 2.187 1.997 2.534 0.034 8 0 "[ . 1]" 1
62 1 91 MET O 1 102 THR N 2.700 2.300 3.400 2.930 2.802 3.150 . 0 0 "[ . 1]" 1
63 1 93 THR H 1 100 SER O 1.800 . 2.500 1.777 1.715 1.850 . 0 0 "[ . 1]" 1
64 1 93 THR N 1 100 SER O 2.700 2.300 3.400 2.723 2.671 2.774 . 0 0 "[ . 1]" 1
65 1 93 THR O 1 100 SER H 1.800 . 2.500 2.018 1.860 2.389 . 0 0 "[ . 1]" 1
66 1 93 THR O 1 100 SER N 2.700 2.300 3.400 2.904 2.785 3.137 . 0 0 "[ . 1]" 1
67 1 95 PHE H 1 98 ILE O 1.800 . 2.500 1.836 1.736 1.929 . 0 0 "[ . 1]" 1
68 1 95 PHE N 1 98 ILE O 2.700 2.300 3.400 2.767 2.683 2.858 . 0 0 "[ . 1]" 1
69 1 95 PHE O 1 98 ILE H 1.800 . 2.500 1.862 1.810 1.939 . 0 0 "[ . 1]" 1
70 1 95 PHE O 1 98 ILE N 2.700 2.300 3.400 2.780 2.716 2.832 . 0 0 "[ . 1]" 1
71 1 99 LYS O 1 114 THR H 1.800 . 2.500 1.747 1.607 1.882 . 0 0 "[ . 1]" 1
72 1 99 LYS O 1 114 THR N 2.700 2.300 3.400 2.614 2.580 2.653 . 0 0 "[ . 1]" 1
73 1 101 VAL O 1 112 THR H 1.800 . 2.500 1.713 1.666 1.743 . 0 0 "[ . 1]" 1
74 1 101 VAL O 1 112 THR N 2.700 2.300 3.400 2.658 2.620 2.693 . 0 0 "[ . 1]" 1
75 1 103 GLU H 1 110 THR O 1.800 . 2.500 1.772 1.682 1.883 . 0 0 "[ . 1]" 1
76 1 103 GLU N 1 110 THR O 2.700 2.300 3.400 2.619 2.580 2.668 . 0 0 "[ . 1]" 1
77 1 103 GLU O 1 110 THR H 1.800 . 2.500 1.757 1.623 1.865 . 0 0 "[ . 1]" 1
78 1 103 GLU O 1 110 THR N 2.700 2.300 3.400 2.711 2.556 2.843 . 0 0 "[ . 1]" 1
79 1 109 ILE H 1 124 SER O 1.800 . 2.500 1.704 1.601 1.810 . 0 0 "[ . 1]" 1
80 1 109 ILE N 1 124 SER O 2.700 2.300 3.400 2.624 2.496 2.723 . 0 0 "[ . 1]" 1
81 1 109 ILE O 1 124 SER H 1.800 . 2.500 1.711 1.620 1.835 . 0 0 "[ . 1]" 1
82 1 109 ILE O 1 124 SER N 2.700 2.300 3.400 2.616 2.577 2.684 . 0 0 "[ . 1]" 1
83 1 111 ASN H 1 122 ARG O 1.800 . 2.500 1.580 1.550 1.635 . 0 0 "[ . 1]" 1
84 1 111 ASN N 1 122 ARG O 2.700 2.300 3.400 2.542 2.526 2.573 . 0 0 "[ . 1]" 1
85 1 111 ASN O 1 122 ARG H 1.800 . 2.500 1.749 1.683 1.854 . 0 0 "[ . 1]" 1
86 1 111 ASN O 1 122 ARG N 2.700 2.300 3.400 2.675 2.635 2.767 . 0 0 "[ . 1]" 1
87 1 113 MET O 1 120 TYR H 1.800 . 2.500 1.669 1.612 1.740 . 0 0 "[ . 1]" 1
88 1 113 MET O 1 120 TYR N 2.700 2.300 3.400 2.610 2.580 2.665 . 0 0 "[ . 1]" 1
89 1 115 LEU O 1 118 ILE H 1.800 . 2.500 1.968 1.913 2.029 . 0 0 "[ . 1]" 1
90 1 115 LEU O 1 118 ILE N 2.700 2.300 3.400 2.737 2.700 2.763 . 0 0 "[ . 1]" 1
stop_
save_
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