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 |
|
|
433183 |
2ju8   |
15434 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2ju8
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 68
_Distance_constraint_stats_list.Viol_count 81
_Distance_constraint_stats_list.Viol_total 34.338
_Distance_constraint_stats_list.Viol_max 0.300
_Distance_constraint_stats_list.Viol_rms 0.0216
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0050
_Distance_constraint_stats_list.Viol_average_violations_only 0.0424
_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 0.157 0.083 3 0 "[ . 1]"
1 6 LYS 0.000 0.000 . 0 "[ . 1]"
1 7 TYR 0.000 0.000 . 0 "[ . 1]"
1 8 GLN 0.020 0.020 5 0 "[ . 1]"
1 9 VAL 0.052 0.052 1 0 "[ . 1]"
1 10 GLN 0.000 0.000 . 0 "[ . 1]"
1 37 GLY 0.052 0.052 1 0 "[ . 1]"
1 38 VAL 0.024 0.014 9 0 "[ . 1]"
1 39 SER 0.000 0.000 . 0 "[ . 1]"
1 40 GLU 0.000 0.000 . 0 "[ . 1]"
1 41 ILE 0.157 0.083 3 0 "[ . 1]"
1 42 VAL 0.000 0.000 . 0 "[ . 1]"
1 44 GLU 0.034 0.031 3 0 "[ . 1]"
1 47 LYS 0.034 0.031 3 0 "[ . 1]"
1 49 LYS 0.000 0.000 . 0 "[ . 1]"
1 50 LEU 0.001 0.001 1 0 "[ . 1]"
1 51 THR 0.000 0.000 . 0 "[ . 1]"
1 53 THR 0.024 0.014 9 0 "[ . 1]"
1 54 TYR 0.007 0.007 6 0 "[ . 1]"
1 57 LYS 0.007 0.007 6 0 "[ . 1]"
1 61 ASN 0.001 0.001 1 0 "[ . 1]"
1 69 CYS 0.000 0.000 . 0 "[ . 1]"
1 73 THR 0.000 0.000 . 0 "[ . 1]"
1 77 GLU 0.000 0.000 . 0 "[ . 1]"
1 81 ALA 0.000 0.000 . 0 "[ . 1]"
1 82 VAL 0.390 0.050 9 0 "[ . 1]"
1 84 LYS 0.000 0.000 . 0 "[ . 1]"
1 89 ASN 2.112 0.300 8 0 "[ . 1]"
1 91 MET 0.000 0.000 . 0 "[ . 1]"
1 92 VAL 0.000 0.000 . 0 "[ . 1]"
1 94 THR 0.390 0.050 9 0 "[ . 1]"
1 99 LYS 0.146 0.036 4 0 "[ . 1]"
1 101 VAL 0.000 0.000 . 0 "[ . 1]"
1 102 THR 0.000 0.000 . 0 "[ . 1]"
1 103 GLU 0.115 0.035 8 0 "[ . 1]"
1 104 PHE 2.112 0.300 8 0 "[ . 1]"
1 109 ILE 0.015 0.010 1 0 "[ . 1]"
1 110 THR 0.115 0.035 8 0 "[ . 1]"
1 111 ASN 0.247 0.037 9 0 "[ . 1]"
1 112 THR 0.000 0.000 . 0 "[ . 1]"
1 114 THR 0.146 0.036 4 0 "[ . 1]"
1 115 LEU 0.112 0.035 3 0 "[ . 1]"
1 118 ILE 0.112 0.035 3 0 "[ . 1]"
1 122 ARG 0.247 0.037 9 0 "[ . 1]"
1 123 VAL 0.000 0.000 . 0 "[ . 1]"
1 124 SER 0.015 0.010 1 0 "[ . 1]"
1 125 LYS 0.020 0.020 5 0 "[ . 1]"
1 127 ILE 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 GLY H 1 41 ILE O 1.800 . 2.500 2.435 2.175 2.583 0.083 3 0 "[ . 1]" 1
2 1 5 GLY N 1 41 ILE O 2.700 2.300 3.400 3.255 3.043 3.412 0.012 5 0 "[ . 1]" 1
3 1 6 LYS O 1 127 ILE H 1.800 . 2.500 2.257 2.028 2.426 . 0 0 "[ . 1]" 1
4 1 6 LYS O 1 127 ILE N 2.700 2.300 3.400 3.196 2.943 3.379 . 0 0 "[ . 1]" 1
5 1 7 TYR H 1 39 SER O 1.800 . 2.500 1.976 1.838 2.218 . 0 0 "[ . 1]" 1
6 1 7 TYR N 1 39 SER O 2.700 2.300 3.400 2.891 2.770 3.090 . 0 0 "[ . 1]" 1
7 1 7 TYR O 1 39 SER H 1.800 . 2.500 2.134 1.950 2.331 . 0 0 "[ . 1]" 1
8 1 7 TYR O 1 39 SER N 2.700 2.300 3.400 3.002 2.783 3.207 . 0 0 "[ . 1]" 1
9 1 8 GLN H 1 125 LYS O 1.800 . 2.500 2.180 1.964 2.520 0.020 5 0 "[ . 1]" 1
10 1 8 GLN N 1 125 LYS O 2.700 2.300 3.400 3.078 2.878 3.356 . 0 0 "[ . 1]" 1
11 1 8 GLN O 1 125 LYS H 1.800 . 2.500 2.268 2.048 2.451 . 0 0 "[ . 1]" 1
12 1 8 GLN O 1 125 LYS N 2.700 2.300 3.400 3.160 2.980 3.330 . 0 0 "[ . 1]" 1
13 1 9 VAL H 1 37 GLY O 1.800 . 2.500 2.155 1.975 2.552 0.052 1 0 "[ . 1]" 1
14 1 9 VAL N 1 37 GLY O 2.700 2.300 3.400 3.006 2.721 3.393 . 0 0 "[ . 1]" 1
15 1 10 GLN H 1 123 VAL O 1.800 . 2.500 1.987 1.890 2.095 . 0 0 "[ . 1]" 1
16 1 10 GLN N 1 123 VAL O 2.700 2.300 3.400 2.896 2.770 2.997 . 0 0 "[ . 1]" 1
17 1 38 VAL O 1 53 THR H 1.800 . 2.500 2.371 2.188 2.514 0.014 9 0 "[ . 1]" 1
18 1 38 VAL O 1 53 THR N 2.700 2.300 3.400 3.253 3.055 3.401 0.001 9 0 "[ . 1]" 1
19 1 40 GLU H 1 51 THR O 1.800 . 2.500 2.172 2.018 2.391 . 0 0 "[ . 1]" 1
20 1 40 GLU N 1 51 THR O 2.700 2.300 3.400 3.059 2.944 3.274 . 0 0 "[ . 1]" 1
21 1 40 GLU O 1 51 THR H 1.800 . 2.500 2.191 2.014 2.414 . 0 0 "[ . 1]" 1
22 1 40 GLU O 1 51 THR N 2.700 2.300 3.400 3.151 2.990 3.375 . 0 0 "[ . 1]" 1
23 1 42 VAL H 1 49 LYS O 1.800 . 2.500 2.066 1.968 2.270 . 0 0 "[ . 1]" 1
24 1 42 VAL N 1 49 LYS O 2.700 2.300 3.400 3.036 2.938 3.250 . 0 0 "[ . 1]" 1
25 1 42 VAL O 1 49 LYS H 1.800 . 2.500 2.047 1.959 2.161 . 0 0 "[ . 1]" 1
26 1 42 VAL O 1 49 LYS N 2.700 2.300 3.400 2.962 2.823 3.085 . 0 0 "[ . 1]" 1
27 1 44 GLU H 1 47 LYS O 1.800 . 2.500 2.211 1.930 2.531 0.031 3 0 "[ . 1]" 1
28 1 44 GLU N 1 47 LYS O 2.700 2.300 3.400 3.091 2.859 3.351 . 0 0 "[ . 1]" 1
29 1 50 LEU H 1 61 ASN O 1.800 . 2.500 2.150 1.920 2.501 0.001 1 0 "[ . 1]" 1
30 1 50 LEU N 1 61 ASN O 2.700 2.300 3.400 3.014 2.770 3.355 . 0 0 "[ . 1]" 1
31 1 50 LEU O 1 61 ASN H 1.800 . 2.500 2.177 2.065 2.334 . 0 0 "[ . 1]" 1
32 1 50 LEU O 1 61 ASN N 2.700 2.300 3.400 2.962 2.797 3.141 . 0 0 "[ . 1]" 1
33 1 54 TYR H 1 57 LYS O 1.800 . 2.500 2.099 1.961 2.507 0.007 6 0 "[ . 1]" 1
34 1 54 TYR N 1 57 LYS O 2.700 2.300 3.400 2.977 2.822 3.194 . 0 0 "[ . 1]" 1
35 1 69 CYS H 1 81 ALA O 1.800 . 2.500 2.027 1.888 2.155 . 0 0 "[ . 1]" 1
36 1 69 CYS N 1 81 ALA O 2.700 2.300 3.400 2.952 2.769 3.125 . 0 0 "[ . 1]" 1
37 1 69 CYS O 1 81 ALA H 1.800 . 2.500 2.014 1.942 2.099 . 0 0 "[ . 1]" 1
38 1 69 CYS O 1 81 ALA N 2.700 2.300 3.400 2.975 2.892 3.073 . 0 0 "[ . 1]" 1
39 1 73 THR H 1 77 GLU O 1.800 . 2.500 2.177 1.970 2.373 . 0 0 "[ . 1]" 1
40 1 73 THR N 1 77 GLU O 2.700 2.300 3.400 3.105 2.835 3.301 . 0 0 "[ . 1]" 1
41 1 82 VAL O 1 94 THR H 1.800 . 2.500 2.500 2.440 2.526 0.026 4 0 "[ . 1]" 1
42 1 82 VAL O 1 94 THR N 2.700 2.300 3.400 3.428 3.386 3.450 0.050 9 0 "[ . 1]" 1
43 1 84 LYS H 1 92 VAL O 1.800 . 2.500 2.149 2.022 2.319 . 0 0 "[ . 1]" 1
44 1 84 LYS N 1 92 VAL O 2.700 2.300 3.400 3.050 2.851 3.231 . 0 0 "[ . 1]" 1
45 1 89 ASN H 1 104 PHE O 1.800 . 2.500 2.592 2.440 2.800 0.300 8 0 "[ . 1]" 1
46 1 89 ASN N 1 104 PHE O 2.700 2.300 3.400 2.970 2.678 3.077 . 0 0 "[ . 1]" 1
47 1 89 ASN O 1 104 PHE H 1.800 . 2.500 2.613 2.586 2.651 0.151 1 0 "[ . 1]" 1
48 1 89 ASN O 1 104 PHE N 2.700 2.300 3.400 3.363 3.269 3.396 . 0 0 "[ . 1]" 1
49 1 91 MET H 1 102 THR O 1.800 . 2.500 2.356 2.204 2.465 . 0 0 "[ . 1]" 1
50 1 91 MET N 1 102 THR O 2.700 2.300 3.400 2.909 2.719 3.059 . 0 0 "[ . 1]" 1
51 1 91 MET O 1 102 THR H 1.800 . 2.500 2.327 2.089 2.436 . 0 0 "[ . 1]" 1
52 1 91 MET O 1 102 THR N 2.700 2.300 3.400 3.246 3.058 3.353 . 0 0 "[ . 1]" 1
53 1 99 LYS O 1 114 THR H 1.800 . 2.500 2.469 2.400 2.509 0.009 2 0 "[ . 1]" 1
54 1 99 LYS O 1 114 THR N 2.700 2.300 3.400 3.400 3.339 3.436 0.036 4 0 "[ . 1]" 1
55 1 101 VAL H 1 112 THR O 1.800 . 2.500 2.093 2.018 2.203 . 0 0 "[ . 1]" 1
56 1 101 VAL N 1 112 THR O 2.700 2.300 3.400 2.980 2.857 3.044 . 0 0 "[ . 1]" 1
57 1 101 VAL O 1 112 THR H 1.800 . 2.500 2.061 2.001 2.222 . 0 0 "[ . 1]" 1
58 1 101 VAL O 1 112 THR N 2.700 2.300 3.400 2.839 2.772 2.940 . 0 0 "[ . 1]" 1
59 1 103 GLU H 1 110 THR O 1.800 . 2.500 2.037 1.935 2.161 . 0 0 "[ . 1]" 1
60 1 103 GLU N 1 110 THR O 2.700 2.300 3.400 2.946 2.871 3.059 . 0 0 "[ . 1]" 1
61 1 103 GLU O 1 110 THR H 1.800 . 2.500 2.456 2.366 2.524 0.024 8 0 "[ . 1]" 1
62 1 103 GLU O 1 110 THR N 2.700 2.300 3.400 3.376 3.293 3.435 0.035 8 0 "[ . 1]" 1
63 1 109 ILE H 1 124 SER O 1.800 . 2.500 2.362 2.245 2.470 . 0 0 "[ . 1]" 1
64 1 109 ILE N 1 124 SER O 2.700 2.300 3.400 3.264 3.132 3.410 0.010 1 0 "[ . 1]" 1
65 1 111 ASN H 1 122 ARG O 1.800 . 2.500 2.504 2.440 2.537 0.037 9 0 "[ . 1]" 1
66 1 111 ASN N 1 122 ARG O 2.700 2.300 3.400 3.410 3.376 3.432 0.032 2 0 "[ . 1]" 1
67 1 115 LEU H 1 118 ILE O 1.800 . 2.500 2.439 2.260 2.535 0.035 3 0 "[ . 1]" 1
68 1 115 LEU N 1 118 ILE O 2.700 2.300 3.400 3.321 3.177 3.422 0.022 3 0 "[ . 1]" 1
stop_
save_
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