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 |
|
|
385284 |
1kvz   |
4893 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1kvz
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 86
_Distance_constraint_stats_list.Viol_count 390
_Distance_constraint_stats_list.Viol_total 309.966
_Distance_constraint_stats_list.Viol_max 0.172
_Distance_constraint_stats_list.Viol_rms 0.0322
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0160
_Distance_constraint_stats_list.Viol_average_violations_only 0.0530
_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 3 ASP 0.008 0.008 6 0 "[ . 1 .]"
1 4 TRP 1.178 0.171 15 0 "[ . 1 .]"
1 5 ALA 2.411 0.157 13 0 "[ . 1 .]"
1 6 THR 0.472 0.131 2 0 "[ . 1 .]"
1 7 PHE 0.764 0.123 7 0 "[ . 1 .]"
1 8 LYS 1.990 0.171 15 0 "[ . 1 .]"
1 9 LYS 2.411 0.157 13 0 "[ . 1 .]"
1 10 LYS 0.472 0.131 2 0 "[ . 1 .]"
1 11 HIS 1.151 0.123 7 0 "[ . 1 .]"
1 12 LEU 0.812 0.101 5 0 "[ . 1 .]"
1 13 THR 1.003 0.144 13 0 "[ . 1 .]"
1 20 CYS 0.540 0.099 13 0 "[ . 1 .]"
1 24 MET 0.540 0.099 13 0 "[ . 1 .]"
1 33 ASP 0.447 0.103 4 0 "[ . 1 .]"
1 35 ASN 0.507 0.062 8 0 "[ . 1 .]"
1 37 PHE 0.473 0.076 15 0 "[ . 1 .]"
1 38 ILE 1.399 0.144 13 0 "[ . 1 .]"
1 39 TYR 0.000 0.000 . 0 "[ . 1 .]"
1 41 LEU 1.656 0.144 10 0 "[ . 1 .]"
1 42 PRO 0.025 0.025 7 0 "[ . 1 .]"
1 43 GLY 0.222 0.041 6 0 "[ . 1 .]"
1 45 VAL 1.739 0.144 10 0 "[ . 1 .]"
1 46 LYS 0.067 0.029 12 0 "[ . 1 .]"
1 47 ALA 0.359 0.041 6 0 "[ . 1 .]"
1 48 LEU 0.082 0.047 15 0 "[ . 1 .]"
1 49 CYS 0.122 0.032 6 0 "[ . 1 .]"
1 50 ARG 0.137 0.036 4 0 "[ . 1 .]"
1 52 VAL 0.080 0.032 6 0 "[ . 1 .]"
1 56 ALA 1.692 0.112 6 0 "[ . 1 .]"
1 58 VAL 0.023 0.023 12 0 "[ . 1 .]"
1 60 SER 0.058 0.020 10 0 "[ . 1 .]"
1 64 PHE 1.985 0.172 3 0 "[ . 1 .]"
1 65 TYR 0.000 0.000 . 0 "[ . 1 .]"
1 66 LEU 1.665 0.115 1 0 "[ . 1 .]"
1 67 ALA 0.473 0.076 15 0 "[ . 1 .]"
1 68 GLU 0.164 0.062 3 0 "[ . 1 .]"
1 69 CYS 0.507 0.062 8 0 "[ . 1 .]"
1 70 ASN 0.841 0.108 11 0 "[ . 1 .]"
1 71 VAL 0.447 0.103 4 0 "[ . 1 .]"
1 72 LYS 0.187 0.099 10 0 "[ . 1 .]"
1 78 LYS 0.187 0.099 10 0 "[ . 1 .]"
1 80 LYS 0.841 0.108 11 0 "[ . 1 .]"
1 82 LYS 0.164 0.062 3 0 "[ . 1 .]"
1 84 SER 1.665 0.115 1 0 "[ . 1 .]"
1 86 ASN 1.985 0.172 3 0 "[ . 1 .]"
1 87 ARG 0.699 0.109 11 0 "[ . 1 .]"
1 88 ILE 0.058 0.020 10 0 "[ . 1 .]"
1 89 CYS 0.545 0.115 13 0 "[ . 1 .]"
1 90 ILE 0.023 0.023 12 0 "[ . 1 .]"
1 91 ARG 1.148 0.167 7 0 "[ . 1 .]"
1 92 CYS 1.692 0.112 6 0 "[ . 1 .]"
1 93 GLU 0.411 0.081 1 0 "[ . 1 .]"
1 96 LEU 0.411 0.081 1 0 "[ . 1 .]"
1 98 VAL 0.911 0.167 7 0 "[ . 1 .]"
1 99 HIS 0.237 0.066 14 0 "[ . 1 .]"
1 101 ALA 0.519 0.115 13 0 "[ . 1 .]"
1 102 GLY 0.026 0.021 5 0 "[ . 1 .]"
1 104 GLY 0.699 0.109 11 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 3 ASP O 1 7 PHE H 1.800 . 2.300 2.081 1.812 2.269 . 0 0 "[ . 1 .]" 1
2 1 3 ASP O 1 7 PHE N 2.800 2.800 3.300 3.047 2.792 3.240 0.008 6 0 "[ . 1 .]" 1
3 1 4 TRP O 1 8 LYS H 1.800 . 2.300 1.950 1.761 2.187 0.039 5 0 "[ . 1 .]" 1
4 1 4 TRP O 1 8 LYS N 2.800 2.800 3.300 2.740 2.629 2.871 0.171 15 0 "[ . 1 .]" 1
5 1 5 ALA O 1 9 LYS H 1.800 . 2.300 2.409 2.368 2.457 0.157 13 0 "[ . 1 .]" 1
6 1 5 ALA O 1 9 LYS N 2.800 2.800 3.300 3.351 3.317 3.382 0.082 11 0 "[ . 1 .]" 1
7 1 6 THR O 1 10 LYS H 1.800 . 2.300 1.973 1.826 2.110 . 0 0 "[ . 1 .]" 1
8 1 6 THR O 1 10 LYS N 2.800 2.800 3.300 2.771 2.669 2.829 0.131 2 0 "[ . 1 .]" 1
9 1 7 PHE O 1 11 HIS H 1.800 . 2.300 1.809 1.766 1.856 0.034 7 0 "[ . 1 .]" 1
10 1 7 PHE O 1 11 HIS N 2.800 2.800 3.300 2.756 2.677 2.811 0.123 7 0 "[ . 1 .]" 1
11 1 8 LYS O 1 12 LEU H 1.800 . 2.300 2.354 2.302 2.401 0.101 5 0 "[ . 1 .]" 1
12 1 8 LYS O 1 12 LEU N 2.800 2.800 3.300 3.036 2.938 3.087 . 0 0 "[ . 1 .]" 1
13 1 11 HIS O 1 38 ILE H 1.800 . 2.300 2.140 1.895 2.334 0.034 13 0 "[ . 1 .]" 1
14 1 11 HIS O 1 38 ILE N 2.800 2.800 3.300 2.844 2.682 3.153 0.118 1 0 "[ . 1 .]" 1
15 1 13 THR H 1 38 ILE O 1.800 . 2.300 2.367 2.305 2.444 0.144 13 0 "[ . 1 .]" 1
16 1 13 THR N 1 38 ILE O 2.800 2.800 3.300 3.176 3.098 3.234 . 0 0 "[ . 1 .]" 1
17 1 20 CYS O 1 24 MET H 1.800 . 2.300 2.078 1.856 2.399 0.099 13 0 "[ . 1 .]" 1
18 1 20 CYS O 1 24 MET N 2.800 2.800 3.300 2.823 2.705 2.999 0.095 13 0 "[ . 1 .]" 1
19 1 33 ASP O 1 71 VAL H 1.800 . 2.300 2.170 1.882 2.403 0.103 4 0 "[ . 1 .]" 1
20 1 33 ASP O 1 71 VAL N 2.800 2.800 3.300 3.043 2.811 3.246 . 0 0 "[ . 1 .]" 1
21 1 35 ASN H 1 69 CYS O 1.800 . 2.300 2.150 1.968 2.331 0.031 13 0 "[ . 1 .]" 1
22 1 35 ASN N 1 69 CYS O 2.800 2.800 3.300 3.034 2.857 3.209 . 0 0 "[ . 1 .]" 1
23 1 35 ASN O 1 69 CYS H 1.800 . 2.300 1.861 1.800 1.980 . 0 0 "[ . 1 .]" 1
24 1 35 ASN O 1 69 CYS N 2.800 2.800 3.300 2.775 2.738 2.860 0.062 8 0 "[ . 1 .]" 1
25 1 37 PHE H 1 67 ALA O 1.800 . 2.300 2.031 1.851 2.327 0.027 9 0 "[ . 1 .]" 1
26 1 37 PHE N 1 67 ALA O 2.800 2.800 3.300 2.882 2.751 3.064 0.049 7 0 "[ . 1 .]" 1
27 1 37 PHE O 1 67 ALA H 1.800 . 2.300 2.288 1.990 2.376 0.076 15 0 "[ . 1 .]" 1
28 1 37 PHE O 1 67 ALA N 2.800 2.800 3.300 3.063 2.759 3.213 0.041 2 0 "[ . 1 .]" 1
29 1 39 TYR H 1 65 TYR O 1.800 . 2.300 2.121 1.964 2.217 . 0 0 "[ . 1 .]" 1
30 1 39 TYR N 1 65 TYR O 2.800 2.800 3.300 3.032 2.894 3.148 . 0 0 "[ . 1 .]" 1
31 1 41 LEU O 1 45 VAL H 1.800 . 2.300 2.410 2.383 2.444 0.144 10 0 "[ . 1 .]" 1
32 1 41 LEU O 1 45 VAL N 2.800 2.800 3.300 3.267 3.226 3.309 0.009 10 0 "[ . 1 .]" 1
33 1 42 PRO O 1 46 LYS H 1.800 . 2.300 2.117 1.900 2.298 . 0 0 "[ . 1 .]" 1
34 1 42 PRO O 1 46 LYS N 2.800 2.800 3.300 2.975 2.775 3.183 0.025 7 0 "[ . 1 .]" 1
35 1 43 GLY O 1 47 ALA H 1.800 . 2.300 2.265 2.113 2.341 0.041 6 0 "[ . 1 .]" 1
36 1 43 GLY O 1 47 ALA N 2.800 2.800 3.300 2.968 2.817 3.087 . 0 0 "[ . 1 .]" 1
37 1 45 VAL O 1 48 LEU H 1.800 . 2.300 2.280 2.222 2.347 0.047 15 0 "[ . 1 .]" 1
38 1 45 VAL O 1 48 LEU N 2.800 2.800 3.300 3.104 3.037 3.188 . 0 0 "[ . 1 .]" 1
39 1 46 LYS O 1 49 CYS H 1.800 . 2.300 2.225 2.062 2.329 0.029 12 0 "[ . 1 .]" 1
40 1 46 LYS O 1 49 CYS N 2.800 2.800 3.300 2.922 2.830 3.054 . 0 0 "[ . 1 .]" 1
41 1 47 ALA O 1 50 ARG H 1.800 . 2.300 2.191 1.934 2.336 0.036 4 0 "[ . 1 .]" 1
42 1 47 ALA O 1 50 ARG N 2.800 2.800 3.300 2.999 2.828 3.156 . 0 0 "[ . 1 .]" 1
43 1 49 CYS O 1 52 VAL H 1.800 . 2.300 1.896 1.791 2.056 0.009 6 0 "[ . 1 .]" 1
44 1 49 CYS O 1 52 VAL N 2.800 2.800 3.300 2.833 2.768 2.977 0.032 6 0 "[ . 1 .]" 1
45 1 56 ALA H 1 92 CYS O 1.800 . 2.300 2.068 1.894 2.196 . 0 0 "[ . 1 .]" 1
46 1 56 ALA N 1 92 CYS O 2.800 2.800 3.300 2.871 2.767 3.014 0.033 4 0 "[ . 1 .]" 1
47 1 56 ALA O 1 92 CYS H 1.800 . 2.300 1.777 1.751 1.835 0.049 12 0 "[ . 1 .]" 1
48 1 56 ALA O 1 92 CYS N 2.800 2.800 3.300 2.717 2.688 2.778 0.112 6 0 "[ . 1 .]" 1
49 1 58 VAL O 1 90 ILE H 1.800 . 2.300 1.955 1.848 2.132 . 0 0 "[ . 1 .]" 1
50 1 58 VAL O 1 90 ILE N 2.800 2.800 3.300 2.884 2.777 3.003 0.023 12 0 "[ . 1 .]" 1
51 1 60 SER H 1 88 ILE O 1.800 . 2.300 2.157 2.025 2.320 0.020 10 0 "[ . 1 .]" 1
52 1 60 SER N 1 88 ILE O 2.800 2.800 3.300 3.075 2.932 3.245 . 0 0 "[ . 1 .]" 1
53 1 60 SER OG 1 88 ILE H 1.800 . 2.300 2.037 1.876 2.248 . 0 0 "[ . 1 .]" 1
54 1 60 SER OG 1 88 ILE N 2.800 2.800 3.300 2.878 2.781 3.089 0.019 2 0 "[ . 1 .]" 1
55 1 64 PHE H 1 86 ASN O 1.800 . 2.300 2.334 2.249 2.433 0.133 7 0 "[ . 1 .]" 1
56 1 64 PHE N 1 86 ASN O 2.800 2.800 3.300 3.237 3.151 3.328 0.028 1 0 "[ . 1 .]" 1
57 1 64 PHE O 1 86 ASN H 1.800 . 2.300 2.388 2.349 2.472 0.172 3 0 "[ . 1 .]" 1
58 1 64 PHE O 1 86 ASN N 2.800 2.800 3.300 3.270 3.230 3.322 0.022 2 0 "[ . 1 .]" 1
59 1 66 LEU H 1 84 SER O 1.800 . 2.300 1.888 1.812 2.076 . 0 0 "[ . 1 .]" 1
60 1 66 LEU N 1 84 SER O 2.800 2.800 3.300 2.741 2.685 2.784 0.115 1 0 "[ . 1 .]" 1
61 1 66 LEU O 1 84 SER H 1.800 . 2.300 2.350 2.278 2.387 0.087 7 0 "[ . 1 .]" 1
62 1 66 LEU O 1 84 SER N 2.800 2.800 3.300 3.046 2.895 3.182 . 0 0 "[ . 1 .]" 1
63 1 68 GLU H 1 82 LYS O 1.800 . 2.300 2.096 1.892 2.362 0.062 3 0 "[ . 1 .]" 1
64 1 68 GLU N 1 82 LYS O 2.800 2.800 3.300 3.033 2.852 3.259 . 0 0 "[ . 1 .]" 1
65 1 68 GLU O 1 82 LYS H 1.800 . 2.300 2.269 2.185 2.335 0.035 6 0 "[ . 1 .]" 1
66 1 68 GLU O 1 82 LYS N 2.800 2.800 3.300 3.167 3.005 3.292 . 0 0 "[ . 1 .]" 1
67 1 70 ASN H 1 80 LYS O 1.800 . 2.300 2.245 1.985 2.408 0.108 11 0 "[ . 1 .]" 1
68 1 70 ASN N 1 80 LYS O 2.800 2.800 3.300 3.172 2.941 3.344 0.044 11 0 "[ . 1 .]" 1
69 1 70 ASN O 1 80 LYS H 1.800 . 2.300 2.268 2.073 2.400 0.100 2 0 "[ . 1 .]" 1
70 1 70 ASN O 1 80 LYS N 2.800 2.800 3.300 3.003 2.769 3.273 0.031 6 0 "[ . 1 .]" 1
71 1 72 LYS H 1 78 LYS O 1.800 . 2.300 2.215 1.977 2.399 0.099 10 0 "[ . 1 .]" 1
72 1 72 LYS N 1 78 LYS O 2.800 2.800 3.300 3.075 2.855 3.238 . 0 0 "[ . 1 .]" 1
73 1 87 ARG O 1 104 GLY H 1.800 . 2.300 2.328 2.122 2.409 0.109 11 0 "[ . 1 .]" 1
74 1 87 ARG O 1 104 GLY N 2.800 2.800 3.300 3.265 3.047 3.339 0.039 11 0 "[ . 1 .]" 1
75 1 89 CYS H 1 102 GLY O 1.800 . 2.300 2.053 1.845 2.265 . 0 0 "[ . 1 .]" 1
76 1 89 CYS N 1 102 GLY O 2.800 2.800 3.300 2.973 2.779 3.190 0.021 5 0 "[ . 1 .]" 1
77 1 89 CYS O 1 101 ALA H 1.800 . 2.300 2.074 1.866 2.230 . 0 0 "[ . 1 .]" 1
78 1 89 CYS O 1 101 ALA N 2.800 2.800 3.300 2.786 2.685 2.948 0.115 13 0 "[ . 1 .]" 1
79 1 91 ARG H 1 99 HIS O 1.800 . 2.300 1.969 1.762 2.253 0.038 13 0 "[ . 1 .]" 1
80 1 91 ARG N 1 99 HIS O 2.800 2.800 3.300 2.933 2.734 3.223 0.066 14 0 "[ . 1 .]" 1
81 1 91 ARG O 1 98 VAL H 1.800 . 2.300 2.354 2.245 2.467 0.167 7 0 "[ . 1 .]" 1
82 1 91 ARG O 1 98 VAL N 2.800 2.800 3.300 3.119 3.031 3.194 . 0 0 "[ . 1 .]" 1
83 1 93 GLU H 1 96 LEU O 1.800 . 2.300 2.176 2.001 2.381 0.081 1 0 "[ . 1 .]" 1
84 1 93 GLU N 1 96 LEU O 2.800 2.800 3.300 3.128 2.961 3.344 0.044 1 0 "[ . 1 .]" 1
85 1 93 GLU O 1 96 LEU H 1.800 . 2.300 2.261 1.937 2.356 0.056 10 0 "[ . 1 .]" 1
86 1 93 GLU O 1 96 LEU N 2.800 2.800 3.300 3.009 2.796 3.117 0.004 13 0 "[ . 1 .]" 1
stop_
save_
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