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 |
|
|
378548 |
1hbw   |
5180 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1hbw
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 0
_Distance_constraint_stats_list.Viol_total 0.000
_Distance_constraint_stats_list.Viol_max 0.000
_Distance_constraint_stats_list.Viol_rms 0.0000
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0000
_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 LEU 0.000 0.000 . 0 "[ . 1 . ]"
1 6 THR 0.000 0.000 . 0 "[ . 1 . ]"
1 7 GLU 0.000 0.000 . 0 "[ . 1 . ]"
1 8 VAL 0.000 0.000 . 0 "[ . 1 . ]"
1 9 GLU 0.000 0.000 . 0 "[ . 1 . ]"
1 10 SER 0.000 0.000 . 0 "[ . 1 . ]"
1 11 ARG 0.000 0.000 . 0 "[ . 1 . ]"
1 12 LEU 0.000 0.000 . 0 "[ . 1 . ]"
1 13 GLU 0.000 0.000 . 0 "[ . 1 . ]"
1 14 ARG 0.000 0.000 . 0 "[ . 1 . ]"
1 15 LEU 0.000 0.000 . 0 "[ . 1 . ]"
1 16 GLU 0.000 0.000 . 0 "[ . 1 . ]"
1 17 GLN 0.000 0.000 . 0 "[ . 1 . ]"
1 29 ASP 0.000 0.000 . 0 "[ . 1 . ]"
1 30 MET 0.000 0.000 . 0 "[ . 1 . ]"
1 31 ILE 0.000 0.000 . 0 "[ . 1 . ]"
1 33 LYS 0.000 0.000 . 0 "[ . 1 . ]"
1 34 MET 0.000 0.000 . 0 "[ . 1 . ]"
1 35 ASP 0.000 0.000 . 0 "[ . 1 . ]"
1 38 ARG 0.000 0.000 . 0 "[ . 1 . ]"
1 39 ASP 0.000 0.000 . 0 "[ . 1 . ]"
1 40 ILE 0.000 0.000 . 0 "[ . 1 . ]"
1 41 GLU 0.000 0.000 . 0 "[ . 1 . ]"
1 42 ALA 0.000 0.000 . 0 "[ . 1 . ]"
1 43 LEU 0.000 0.000 . 0 "[ . 1 . ]"
1 44 LEU 0.000 0.000 . 0 "[ . 1 . ]"
1 45 THR 0.000 0.000 . 0 "[ . 1 . ]"
1 46 GLY 0.000 0.000 . 0 "[ . 1 . ]"
1 47 LEU 0.000 0.000 . 0 "[ . 1 . ]"
1 48 PHE 0.000 0.000 . 0 "[ . 1 . ]"
2 5 LEU 0.000 0.000 . 0 "[ . 1 . ]"
2 6 THR 0.000 0.000 . 0 "[ . 1 . ]"
2 7 GLU 0.000 0.000 . 0 "[ . 1 . ]"
2 8 VAL 0.000 0.000 . 0 "[ . 1 . ]"
2 9 GLU 0.000 0.000 . 0 "[ . 1 . ]"
2 10 SER 0.000 0.000 . 0 "[ . 1 . ]"
2 11 ARG 0.000 0.000 . 0 "[ . 1 . ]"
2 12 LEU 0.000 0.000 . 0 "[ . 1 . ]"
2 13 GLU 0.000 0.000 . 0 "[ . 1 . ]"
2 14 ARG 0.000 0.000 . 0 "[ . 1 . ]"
2 15 LEU 0.000 0.000 . 0 "[ . 1 . ]"
2 16 GLU 0.000 0.000 . 0 "[ . 1 . ]"
2 17 GLN 0.000 0.000 . 0 "[ . 1 . ]"
2 29 ASP 0.000 0.000 . 0 "[ . 1 . ]"
2 30 MET 0.000 0.000 . 0 "[ . 1 . ]"
2 31 ILE 0.000 0.000 . 0 "[ . 1 . ]"
2 33 LYS 0.000 0.000 . 0 "[ . 1 . ]"
2 34 MET 0.000 0.000 . 0 "[ . 1 . ]"
2 35 ASP 0.000 0.000 . 0 "[ . 1 . ]"
2 38 ARG 0.000 0.000 . 0 "[ . 1 . ]"
2 39 ASP 0.000 0.000 . 0 "[ . 1 . ]"
2 40 ILE 0.000 0.000 . 0 "[ . 1 . ]"
2 41 GLU 0.000 0.000 . 0 "[ . 1 . ]"
2 42 ALA 0.000 0.000 . 0 "[ . 1 . ]"
2 43 LEU 0.000 0.000 . 0 "[ . 1 . ]"
2 44 LEU 0.000 0.000 . 0 "[ . 1 . ]"
2 45 THR 0.000 0.000 . 0 "[ . 1 . ]"
2 46 GLY 0.000 0.000 . 0 "[ . 1 . ]"
2 47 LEU 0.000 0.000 . 0 "[ . 1 . ]"
2 48 PHE 0.000 0.000 . 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 LEU O 1 9 GLU H 2.150 . 2.500 2.094 2.073 2.139 . 0 0 "[ . 1 . ]" 1
2 1 5 LEU O 1 9 GLU N 2.900 2.500 3.300 2.979 2.885 3.028 . 0 0 "[ . 1 . ]" 1
3 1 6 THR O 1 10 SER H 2.150 . 2.500 2.094 2.066 2.112 . 0 0 "[ . 1 . ]" 1
4 1 6 THR O 1 10 SER N 2.900 2.500 3.300 2.992 2.948 3.033 . 0 0 "[ . 1 . ]" 1
5 1 7 GLU O 1 11 ARG H 2.150 . 2.500 2.196 2.174 2.225 . 0 0 "[ . 1 . ]" 1
6 1 7 GLU O 1 11 ARG N 2.900 2.500 3.300 2.840 2.772 2.900 . 0 0 "[ . 1 . ]" 1
7 1 8 VAL O 1 12 LEU H 2.150 . 2.500 2.127 2.102 2.159 . 0 0 "[ . 1 . ]" 1
8 1 8 VAL O 1 12 LEU N 2.900 2.500 3.300 3.011 2.981 3.053 . 0 0 "[ . 1 . ]" 1
9 1 9 GLU O 1 13 GLU H 2.150 . 2.500 2.120 2.079 2.139 . 0 0 "[ . 1 . ]" 1
10 1 9 GLU O 1 13 GLU N 2.900 2.500 3.300 2.944 2.930 2.962 . 0 0 "[ . 1 . ]" 1
11 1 10 SER O 1 14 ARG H 2.150 . 2.500 2.163 2.130 2.189 . 0 0 "[ . 1 . ]" 1
12 1 10 SER O 1 14 ARG N 2.900 2.500 3.300 2.873 2.846 2.902 . 0 0 "[ . 1 . ]" 1
13 1 11 ARG O 1 15 LEU H 2.150 . 2.500 2.155 2.132 2.200 . 0 0 "[ . 1 . ]" 1
14 1 11 ARG O 1 15 LEU N 2.900 2.500 3.300 2.909 2.813 3.011 . 0 0 "[ . 1 . ]" 1
15 1 12 LEU O 1 16 GLU H 2.150 . 2.500 2.167 2.139 2.181 . 0 0 "[ . 1 . ]" 1
16 1 12 LEU O 1 16 GLU N 2.900 2.500 3.300 2.916 2.880 2.996 . 0 0 "[ . 1 . ]" 1
17 1 13 GLU O 1 17 GLN H 2.150 . 2.500 2.143 2.110 2.174 . 0 0 "[ . 1 . ]" 1
18 1 13 GLU O 1 17 GLN N 2.900 2.500 3.300 2.919 2.850 2.952 . 0 0 "[ . 1 . ]" 1
19 1 29 ASP O 1 33 LYS H 2.150 . 2.500 2.146 2.140 2.158 . 0 0 "[ . 1 . ]" 1
20 1 29 ASP O 1 33 LYS N 2.900 2.500 3.300 2.911 2.880 2.939 . 0 0 "[ . 1 . ]" 1
21 1 30 MET O 1 34 MET H 2.150 . 2.500 2.145 2.131 2.159 . 0 0 "[ . 1 . ]" 1
22 1 30 MET O 1 34 MET N 2.900 2.500 3.300 2.905 2.880 2.924 . 0 0 "[ . 1 . ]" 1
23 1 31 ILE O 1 35 ASP H 2.150 . 2.500 2.147 2.138 2.168 . 0 0 "[ . 1 . ]" 1
24 1 31 ILE O 1 35 ASP N 2.900 2.500 3.300 2.904 2.868 2.926 . 0 0 "[ . 1 . ]" 1
25 1 38 ARG O 1 42 ALA H 2.150 . 2.500 2.167 2.119 2.179 . 0 0 "[ . 1 . ]" 1
26 1 38 ARG O 1 42 ALA N 2.900 2.500 3.300 2.864 2.844 2.960 . 0 0 "[ . 1 . ]" 1
27 1 39 ASP O 1 43 LEU H 2.150 . 2.500 2.111 2.082 2.123 . 0 0 "[ . 1 . ]" 1
28 1 39 ASP O 1 43 LEU N 2.900 2.500 3.300 2.979 2.955 3.007 . 0 0 "[ . 1 . ]" 1
29 1 40 ILE O 1 44 LEU H 2.150 . 2.500 2.129 2.111 2.145 . 0 0 "[ . 1 . ]" 1
30 1 40 ILE O 1 44 LEU N 2.900 2.500 3.300 2.923 2.897 2.952 . 0 0 "[ . 1 . ]" 1
31 1 41 GLU O 1 45 THR H 2.150 . 2.500 2.143 2.132 2.159 . 0 0 "[ . 1 . ]" 1
32 1 41 GLU O 1 45 THR N 2.900 2.500 3.300 2.913 2.895 2.936 . 0 0 "[ . 1 . ]" 1
33 1 42 ALA O 1 46 GLY H 2.150 . 2.500 2.167 2.154 2.177 . 0 0 "[ . 1 . ]" 1
34 1 42 ALA O 1 46 GLY N 2.900 2.500 3.300 2.876 2.855 2.889 . 0 0 "[ . 1 . ]" 1
35 1 43 LEU O 1 47 LEU H 2.150 . 2.500 2.147 2.129 2.165 . 0 0 "[ . 1 . ]" 1
36 1 43 LEU O 1 47 LEU N 2.900 2.500 3.300 2.919 2.884 2.958 . 0 0 "[ . 1 . ]" 1
37 1 44 LEU O 1 48 PHE H 2.150 . 2.500 2.177 2.154 2.184 . 0 0 "[ . 1 . ]" 1
38 1 44 LEU O 1 48 PHE N 2.900 2.500 3.300 2.858 2.840 2.878 . 0 0 "[ . 1 . ]" 1
39 2 5 LEU O 2 9 GLU H 2.150 . 2.500 2.094 2.074 2.139 . 0 0 "[ . 1 . ]" 1
40 2 5 LEU O 2 9 GLU N 2.900 2.500 3.300 2.979 2.884 3.028 . 0 0 "[ . 1 . ]" 1
41 2 6 THR O 2 10 SER H 2.150 . 2.500 2.094 2.068 2.111 . 0 0 "[ . 1 . ]" 1
42 2 6 THR O 2 10 SER N 2.900 2.500 3.300 2.992 2.949 3.033 . 0 0 "[ . 1 . ]" 1
43 2 7 GLU O 2 11 ARG H 2.150 . 2.500 2.196 2.175 2.224 . 0 0 "[ . 1 . ]" 1
44 2 7 GLU O 2 11 ARG N 2.900 2.500 3.300 2.840 2.771 2.901 . 0 0 "[ . 1 . ]" 1
45 2 8 VAL O 2 12 LEU H 2.150 . 2.500 2.127 2.101 2.161 . 0 0 "[ . 1 . ]" 1
46 2 8 VAL O 2 12 LEU N 2.900 2.500 3.300 3.011 2.981 3.053 . 0 0 "[ . 1 . ]" 1
47 2 9 GLU O 2 13 GLU H 2.150 . 2.500 2.120 2.080 2.139 . 0 0 "[ . 1 . ]" 1
48 2 9 GLU O 2 13 GLU N 2.900 2.500 3.300 2.944 2.928 2.963 . 0 0 "[ . 1 . ]" 1
49 2 10 SER O 2 14 ARG H 2.150 . 2.500 2.163 2.130 2.188 . 0 0 "[ . 1 . ]" 1
50 2 10 SER O 2 14 ARG N 2.900 2.500 3.300 2.873 2.848 2.902 . 0 0 "[ . 1 . ]" 1
51 2 11 ARG O 2 15 LEU H 2.150 . 2.500 2.156 2.133 2.199 . 0 0 "[ . 1 . ]" 1
52 2 11 ARG O 2 15 LEU N 2.900 2.500 3.300 2.910 2.813 3.013 . 0 0 "[ . 1 . ]" 1
53 2 12 LEU O 2 16 GLU H 2.150 . 2.500 2.167 2.137 2.180 . 0 0 "[ . 1 . ]" 1
54 2 12 LEU O 2 16 GLU N 2.900 2.500 3.300 2.916 2.879 2.995 . 0 0 "[ . 1 . ]" 1
55 2 13 GLU O 2 17 GLN H 2.150 . 2.500 2.143 2.110 2.173 . 0 0 "[ . 1 . ]" 1
56 2 13 GLU O 2 17 GLN N 2.900 2.500 3.300 2.918 2.849 2.952 . 0 0 "[ . 1 . ]" 1
57 2 29 ASP O 2 33 LYS H 2.150 . 2.500 2.145 2.139 2.159 . 0 0 "[ . 1 . ]" 1
58 2 29 ASP O 2 33 LYS N 2.900 2.500 3.300 2.910 2.881 2.939 . 0 0 "[ . 1 . ]" 1
59 2 30 MET O 2 34 MET H 2.150 . 2.500 2.145 2.130 2.158 . 0 0 "[ . 1 . ]" 1
60 2 30 MET O 2 34 MET N 2.900 2.500 3.300 2.905 2.880 2.924 . 0 0 "[ . 1 . ]" 1
61 2 31 ILE O 2 35 ASP H 2.150 . 2.500 2.147 2.139 2.169 . 0 0 "[ . 1 . ]" 1
62 2 31 ILE O 2 35 ASP N 2.900 2.500 3.300 2.905 2.869 2.927 . 0 0 "[ . 1 . ]" 1
63 2 38 ARG O 2 42 ALA H 2.150 . 2.500 2.167 2.119 2.179 . 0 0 "[ . 1 . ]" 1
64 2 38 ARG O 2 42 ALA N 2.900 2.500 3.300 2.864 2.843 2.958 . 0 0 "[ . 1 . ]" 1
65 2 39 ASP O 2 43 LEU H 2.150 . 2.500 2.111 2.083 2.123 . 0 0 "[ . 1 . ]" 1
66 2 39 ASP O 2 43 LEU N 2.900 2.500 3.300 2.979 2.954 3.008 . 0 0 "[ . 1 . ]" 1
67 2 40 ILE O 2 44 LEU H 2.150 . 2.500 2.128 2.111 2.143 . 0 0 "[ . 1 . ]" 1
68 2 40 ILE O 2 44 LEU N 2.900 2.500 3.300 2.923 2.895 2.951 . 0 0 "[ . 1 . ]" 1
69 2 41 GLU O 2 45 THR H 2.150 . 2.500 2.143 2.131 2.160 . 0 0 "[ . 1 . ]" 1
70 2 41 GLU O 2 45 THR N 2.900 2.500 3.300 2.913 2.896 2.935 . 0 0 "[ . 1 . ]" 1
71 2 42 ALA O 2 46 GLY H 2.150 . 2.500 2.167 2.153 2.176 . 0 0 "[ . 1 . ]" 1
72 2 42 ALA O 2 46 GLY N 2.900 2.500 3.300 2.876 2.855 2.888 . 0 0 "[ . 1 . ]" 1
73 2 43 LEU O 2 47 LEU H 2.150 . 2.500 2.147 2.129 2.167 . 0 0 "[ . 1 . ]" 1
74 2 43 LEU O 2 47 LEU N 2.900 2.500 3.300 2.919 2.886 2.957 . 0 0 "[ . 1 . ]" 1
75 2 44 LEU O 2 48 PHE H 2.150 . 2.500 2.177 2.154 2.184 . 0 0 "[ . 1 . ]" 1
76 2 44 LEU O 2 48 PHE N 2.900 2.500 3.300 2.858 2.841 2.878 . 0 0 "[ . 1 . ]" 1
stop_
save_
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