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 |
|
|
604311 |
2nd1   |
26043 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2nd1
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 76
_Distance_constraint_stats_list.Viol_count 207
_Distance_constraint_stats_list.Viol_total 228.793
_Distance_constraint_stats_list.Viol_max 0.146
_Distance_constraint_stats_list.Viol_rms 0.0225
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0075
_Distance_constraint_stats_list.Viol_average_violations_only 0.0553
_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 2 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 ARG 0.132 0.060 18 0 "[ . 1 . 2]"
1 17 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 SER 1.059 0.082 12 0 "[ . 1 . 2]"
1 20 LEU 0.248 0.060 18 0 "[ . 1 . 2]"
1 21 ASP 1.059 0.087 11 0 "[ . 1 . 2]"
1 22 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 23 ASN 1.059 0.082 12 0 "[ . 1 . 2]"
1 24 LYS 0.116 0.031 5 0 "[ . 1 . 2]"
1 25 LEU 1.059 0.087 11 0 "[ . 1 . 2]"
1 26 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 27 GLY 0.060 0.060 8 0 "[ . 1 . 2]"
1 28 GLU 2.901 0.146 8 0 "[ . 1 . 2]"
1 29 LYS 1.305 0.127 3 0 "[ . 1 . 2]"
1 30 LEU 1.295 0.068 10 0 "[ . 1 . 2]"
1 31 GLY 0.060 0.060 8 0 "[ . 1 . 2]"
1 32 ARG 2.901 0.146 8 0 "[ . 1 . 2]"
1 33 VAL 1.305 0.127 3 0 "[ . 1 . 2]"
1 34 VAL 1.295 0.068 10 0 "[ . 1 . 2]"
1 35 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 36 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 37 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 38 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 39 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 40 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 41 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 55 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 59 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 60 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 61 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 62 SER 0.076 0.046 6 0 "[ . 1 . 2]"
1 63 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 64 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 65 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 66 GLU 0.076 0.046 6 0 "[ . 1 . 2]"
1 67 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 68 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 69 ARG 1.184 0.122 6 0 "[ . 1 . 2]"
1 70 TYR 2.254 0.120 4 0 "[ . 1 . 2]"
1 71 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 72 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 73 SER 1.184 0.122 6 0 "[ . 1 . 2]"
1 74 CYS 2.254 0.120 4 0 "[ . 1 . 2]"
1 75 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 76 ARG 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 2 GLU O 1 6 LYS H 2.000 . 2.700 2.019 1.696 2.660 . 0 0 "[ . 1 . 2]" 1
2 1 2 GLU O 1 6 LYS N 3.000 2.500 3.600 2.810 2.626 3.422 . 0 0 "[ . 1 . 2]" 1
3 1 11 SER O 1 15 LYS H 1.800 . 2.300 1.859 1.776 1.964 . 0 0 "[ . 1 . 2]" 1
4 1 11 SER O 1 15 LYS N 2.800 2.300 3.300 2.829 2.757 2.925 . 0 0 "[ . 1 . 2]" 1
5 1 12 TYR O 1 16 ARG H 1.800 . 2.300 1.985 1.857 2.137 . 0 0 "[ . 1 . 2]" 1
6 1 12 TYR O 1 16 ARG N 2.800 2.300 3.300 2.922 2.806 3.066 . 0 0 "[ . 1 . 2]" 1
7 1 13 GLU O 1 17 GLN H 1.800 . 2.300 2.007 1.838 2.199 . 0 0 "[ . 1 . 2]" 1
8 1 13 GLU O 1 17 GLN N 2.800 2.300 3.300 2.961 2.805 3.153 . 0 0 "[ . 1 . 2]" 1
9 1 14 GLU O 1 18 LEU H 1.800 . 2.300 1.752 1.689 1.818 . 0 0 "[ . 1 . 2]" 1
10 1 14 GLU O 1 18 LEU N 2.800 2.300 3.300 2.682 2.642 2.737 . 0 0 "[ . 1 . 2]" 1
11 1 15 LYS O 1 19 SER H 1.800 . 2.300 1.934 1.865 2.034 . 0 0 "[ . 1 . 2]" 1
12 1 15 LYS O 1 19 SER N 2.800 2.300 3.300 2.867 2.810 2.958 . 0 0 "[ . 1 . 2]" 1
13 1 16 ARG O 1 20 LEU H 1.800 . 2.300 2.271 2.104 2.360 0.060 18 0 "[ . 1 . 2]" 1
14 1 16 ARG O 1 20 LEU N 2.800 2.300 3.300 3.022 2.952 3.092 . 0 0 "[ . 1 . 2]" 1
15 1 17 GLN O 1 21 ASP H 1.800 . 2.300 1.887 1.810 1.985 . 0 0 "[ . 1 . 2]" 1
16 1 17 GLN O 1 21 ASP N 2.800 2.300 3.300 2.731 2.670 2.850 . 0 0 "[ . 1 . 2]" 1
17 1 18 LEU O 1 22 ILE H 1.800 . 2.300 1.765 1.717 1.867 . 0 0 "[ . 1 . 2]" 1
18 1 18 LEU O 1 22 ILE N 2.800 2.300 3.300 2.739 2.675 2.846 . 0 0 "[ . 1 . 2]" 1
19 1 19 SER O 1 23 ASN H 1.800 . 2.400 2.447 2.313 2.482 0.082 12 0 "[ . 1 . 2]" 1
20 1 19 SER O 1 23 ASN N 2.800 2.300 3.300 3.230 3.121 3.308 0.008 7 0 "[ . 1 . 2]" 1
21 1 20 LEU O 1 24 LYS H 2.000 . 2.800 2.697 2.521 2.831 0.031 5 0 "[ . 1 . 2]" 1
22 1 20 LEU O 1 24 LYS N 2.800 2.300 3.500 3.256 3.097 3.395 . 0 0 "[ . 1 . 2]" 1
23 1 21 ASP O 1 25 LEU H 2.000 . 2.800 2.853 2.809 2.887 0.087 11 0 "[ . 1 . 2]" 1
24 1 21 ASP O 1 25 LEU N 2.800 2.300 3.600 3.475 3.401 3.553 . 0 0 "[ . 1 . 2]" 1
25 1 26 PRO O 1 30 LEU H 1.800 . 2.400 1.920 1.833 2.036 . 0 0 "[ . 1 . 2]" 1
26 1 26 PRO O 1 30 LEU N 2.800 2.300 3.300 2.782 2.731 2.856 . 0 0 "[ . 1 . 2]" 1
27 1 27 GLY O 1 31 GLY H 2.000 . 3.000 2.426 2.216 3.060 0.060 8 0 "[ . 1 . 2]" 1
28 1 27 GLY O 1 31 GLY N 3.000 2.500 4.000 3.154 2.980 3.757 . 0 0 "[ . 1 . 2]" 1
29 1 28 GLU O 1 32 ARG H 2.300 . 3.300 3.414 3.381 3.446 0.146 8 0 "[ . 1 . 2]" 1
30 1 28 GLU O 1 32 ARG N 3.100 2.600 4.100 4.126 4.050 4.189 0.089 8 0 "[ . 1 . 2]" 1
31 1 29 LYS O 1 33 VAL H 2.300 . 3.300 3.222 3.149 3.293 . 0 0 "[ . 1 . 2]" 1
32 1 29 LYS O 1 33 VAL N 3.000 2.500 4.000 4.065 3.995 4.127 0.127 3 0 "[ . 1 . 2]" 1
33 1 30 LEU O 1 34 VAL H 1.800 . 2.300 2.346 2.303 2.368 0.068 10 0 "[ . 1 . 2]" 1
34 1 30 LEU O 1 34 VAL N 2.800 2.300 3.300 3.315 3.262 3.341 0.041 2 0 "[ . 1 . 2]" 1
35 1 31 GLY O 1 35 HIS H 2.000 . 2.700 2.298 2.104 2.486 . 0 0 "[ . 1 . 2]" 1
36 1 31 GLY O 1 35 HIS N 2.900 2.400 3.500 3.097 2.946 3.257 . 0 0 "[ . 1 . 2]" 1
37 1 32 ARG O 1 36 ILE H 1.800 . 2.300 1.668 1.626 1.713 . 0 0 "[ . 1 . 2]" 1
38 1 32 ARG O 1 36 ILE N 2.800 2.300 3.300 2.640 2.599 2.683 . 0 0 "[ . 1 . 2]" 1
39 1 33 VAL O 1 37 ILE H 1.800 . 2.300 1.752 1.706 1.786 . 0 0 "[ . 1 . 2]" 1
40 1 33 VAL O 1 37 ILE N 2.800 2.300 3.300 2.712 2.666 2.749 . 0 0 "[ . 1 . 2]" 1
41 1 34 VAL O 1 38 GLN H 1.800 . 2.300 1.748 1.695 1.821 . 0 0 "[ . 1 . 2]" 1
42 1 34 VAL O 1 38 GLN N 2.800 2.300 3.500 2.698 2.661 2.757 . 0 0 "[ . 1 . 2]" 1
43 1 35 HIS O 1 39 SER H 2.000 . 2.500 2.032 1.937 2.127 . 0 0 "[ . 1 . 2]" 1
44 1 35 HIS O 1 39 SER N 2.800 2.300 3.300 2.905 2.826 2.986 . 0 0 "[ . 1 . 2]" 1
45 1 36 ILE O 1 40 ARG H 1.800 . 2.300 1.869 1.778 1.991 . 0 0 "[ . 1 . 2]" 1
46 1 36 ILE O 1 40 ARG N 2.800 2.300 3.300 2.817 2.747 2.923 . 0 0 "[ . 1 . 2]" 1
47 1 37 ILE O 1 41 GLU H 1.800 . 2.300 1.707 1.635 1.783 . 0 0 "[ . 1 . 2]" 1
48 1 37 ILE O 1 41 GLU N 2.800 2.300 3.300 2.542 2.523 2.564 . 0 0 "[ . 1 . 2]" 1
49 1 55 ASP O 1 59 LEU H 2.000 . 2.500 1.943 1.854 2.022 . 0 0 "[ . 1 . 2]" 1
50 1 55 ASP O 1 59 LEU N 2.800 2.300 3.300 2.868 2.774 2.947 . 0 0 "[ . 1 . 2]" 1
51 1 60 LYS O 1 64 LEU H 1.800 . 2.300 1.939 1.832 2.052 . 0 0 "[ . 1 . 2]" 1
52 1 60 LYS O 1 64 LEU N 2.800 2.300 3.300 2.915 2.815 3.019 . 0 0 "[ . 1 . 2]" 1
53 1 61 PRO O 1 65 ARG H 1.800 . 2.300 1.846 1.716 1.959 . 0 0 "[ . 1 . 2]" 1
54 1 61 PRO O 1 65 ARG N 2.800 2.300 3.300 2.809 2.683 2.913 . 0 0 "[ . 1 . 2]" 1
55 1 62 SER O 1 66 GLU H 1.800 . 2.300 2.210 2.062 2.346 0.046 6 0 "[ . 1 . 2]" 1
56 1 62 SER O 1 66 GLU N 2.800 2.300 3.300 3.050 2.903 3.181 . 0 0 "[ . 1 . 2]" 1
57 1 63 THR O 1 67 LEU H 1.800 . 2.300 1.665 1.638 1.693 . 0 0 "[ . 1 . 2]" 1
58 1 63 THR O 1 67 LEU N 2.800 2.300 3.300 2.641 2.617 2.672 . 0 0 "[ . 1 . 2]" 1
59 1 64 LEU O 1 68 GLU H 1.800 . 2.300 1.896 1.819 1.976 . 0 0 "[ . 1 . 2]" 1
60 1 64 LEU O 1 68 GLU N 2.800 2.300 3.300 2.870 2.793 2.952 . 0 0 "[ . 1 . 2]" 1
61 1 65 ARG O 1 69 ARG H 2.000 . 2.500 2.041 1.880 2.304 . 0 0 "[ . 1 . 2]" 1
62 1 65 ARG O 1 69 ARG N 2.800 2.300 3.300 2.980 2.825 3.226 . 0 0 "[ . 1 . 2]" 1
63 1 66 GLU O 1 70 TYR H 1.800 . 2.300 1.811 1.753 1.866 . 0 0 "[ . 1 . 2]" 1
64 1 66 GLU O 1 70 TYR N 2.800 2.300 3.300 2.615 2.567 2.664 . 0 0 "[ . 1 . 2]" 1
65 1 67 LEU O 1 71 VAL H 1.800 . 2.300 1.948 1.878 2.015 . 0 0 "[ . 1 . 2]" 1
66 1 67 LEU O 1 71 VAL N 2.800 2.300 3.300 2.908 2.843 2.977 . 0 0 "[ . 1 . 2]" 1
67 1 68 GLU O 1 72 THR H 1.800 . 2.300 2.048 1.965 2.215 . 0 0 "[ . 1 . 2]" 1
68 1 68 GLU O 1 72 THR N 2.800 2.300 3.300 2.947 2.874 3.095 . 0 0 "[ . 1 . 2]" 1
69 1 69 ARG O 1 73 SER H 1.900 . 2.600 2.659 2.629 2.722 0.122 6 0 "[ . 1 . 2]" 1
70 1 69 ARG O 1 73 SER N 2.900 2.400 3.600 3.429 3.360 3.540 . 0 0 "[ . 1 . 2]" 1
71 1 70 TYR O 1 74 CYS H 2.000 . 2.800 2.878 2.848 2.920 0.120 4 0 "[ . 1 . 2]" 1
72 1 70 TYR O 1 74 CYS N 2.900 2.400 3.600 3.633 3.571 3.708 0.108 4 0 "[ . 1 . 2]" 1
73 1 71 VAL O 1 75 LEU H 1.800 . 2.300 1.775 1.565 1.831 . 0 0 "[ . 1 . 2]" 1
74 1 71 VAL O 1 75 LEU N 2.800 2.300 3.300 2.592 2.547 2.620 . 0 0 "[ . 1 . 2]" 1
75 1 72 THR O 1 76 ARG H 1.800 . 2.300 1.997 1.825 2.148 . 0 0 "[ . 1 . 2]" 1
76 1 72 THR O 1 76 ARG N 2.800 2.300 3.300 2.791 2.704 2.896 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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