Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
443692 | 2kfd RC | 16176 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2kfd
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 60
_Distance_constraint_stats_list.Viol_count 284
_Distance_constraint_stats_list.Viol_total 416.126
_Distance_constraint_stats_list.Viol_max 0.554
_Distance_constraint_stats_list.Viol_rms 0.0741
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0308
_Distance_constraint_stats_list.Viol_average_violations_only 0.0977
_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 6 GLU 0.000 0.000 . 0 "[ . 1 .]"
1 7 ARG 0.189 0.038 2 0 "[ . 1 .]"
1 8 ARG 0.375 0.061 14 0 "[ . 1 .]"
1 9 ILE 0.000 0.000 . 0 "[ . 1 .]"
1 10 LEU 0.000 0.000 . 0 "[ . 1 .]"
1 11 GLU 0.631 0.055 13 0 "[ . 1 .]"
1 12 GLN 0.722 0.062 3 0 "[ . 1 .]"
1 13 LYS 0.048 0.030 11 0 "[ . 1 .]"
1 14 LYS 1.370 0.159 13 0 "[ . 1 .]"
1 15 HIS 0.442 0.055 13 0 "[ . 1 .]"
1 16 TYR 0.347 0.062 3 0 "[ . 1 .]"
1 17 PHE 0.048 0.030 11 0 "[ . 1 .]"
1 18 TRP 1.370 0.159 13 0 "[ . 1 .]"
1 19 LEU 0.400 0.086 3 0 "[ . 1 .]"
1 20 LEU 0.598 0.129 14 0 "[ . 1 .]"
1 21 LEU 0.000 0.000 . 0 "[ . 1 .]"
1 22 GLN 0.000 0.000 . 0 "[ . 1 .]"
1 23 ARG 0.400 0.086 3 0 "[ . 1 .]"
1 24 THR 0.598 0.129 14 0 "[ . 1 .]"
1 25 TYR 0.000 0.000 . 0 "[ . 1 .]"
1 35 THR 10.646 0.554 7 2 "[ . + 1 -.]"
1 36 TRP 0.000 0.000 . 0 "[ . 1 .]"
1 37 ASP 1.516 0.150 9 0 "[ . 1 .]"
1 38 LEU 2.305 0.134 15 0 "[ . 1 .]"
1 39 ALA 10.689 0.554 7 2 "[ . + 1 -.]"
1 40 SER 0.000 0.000 . 0 "[ . 1 .]"
1 41 LYS 1.516 0.150 9 0 "[ . 1 .]"
1 42 GLU 2.305 0.134 15 0 "[ . 1 .]"
1 43 LEU 0.043 0.043 10 0 "[ . 1 .]"
1 47 LEU 1.002 0.099 15 0 "[ . 1 .]"
1 48 GLU 4.425 0.276 7 0 "[ . 1 .]"
1 50 LYS 1.002 0.099 15 0 "[ . 1 .]"
1 51 ALA 4.425 0.276 7 0 "[ . 1 .]"
1 56 ASP 0.140 0.076 14 0 "[ . 1 .]"
1 57 ASN 1.205 0.156 13 0 "[ . 1 .]"
1 58 ILE 0.000 0.000 . 0 "[ . 1 .]"
1 59 ARG 0.955 0.098 11 0 "[ . 1 .]"
1 60 ARG 1.088 0.103 6 0 "[ . 1 .]"
1 61 GLN 1.248 0.156 13 0 "[ . 1 .]"
1 62 ILE 0.744 0.133 11 0 "[ . 1 .]"
1 63 PHE 0.955 0.098 11 0 "[ . 1 .]"
1 64 GLU 0.949 0.103 6 0 "[ . 1 .]"
1 65 ASP 0.043 0.027 5 0 "[ . 1 .]"
1 66 PHE 0.744 0.133 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 6 GLU O 1 10 LEU H 1.900 . 2.200 1.827 1.716 1.957 . 0 0 "[ . 1 .]" 1
2 1 6 GLU O 1 10 LEU N 2.850 2.550 3.150 2.736 2.637 2.872 . 0 0 "[ . 1 .]" 1
3 1 7 ARG O 1 11 GLU H 1.900 . 2.200 2.025 1.725 2.238 0.038 2 0 "[ . 1 .]" 1
4 1 7 ARG O 1 11 GLU N 2.850 2.550 3.150 2.972 2.687 3.186 0.036 2 0 "[ . 1 .]" 1
5 1 8 ARG O 1 12 GLN H 1.900 . 2.200 2.151 1.960 2.261 0.061 14 0 "[ . 1 .]" 1
6 1 8 ARG O 1 12 GLN N 2.850 2.550 3.150 3.061 2.784 3.191 0.041 14 0 "[ . 1 .]" 1
7 1 9 ILE O 1 13 LYS H 1.900 . 2.200 1.887 1.715 2.199 . 0 0 "[ . 1 .]" 1
8 1 9 ILE O 1 13 LYS N 2.850 2.550 3.150 2.828 2.681 3.143 . 0 0 "[ . 1 .]" 1
9 1 10 LEU O 1 14 LYS H 1.900 . 2.200 1.825 1.643 2.006 . 0 0 "[ . 1 .]" 1
10 1 10 LEU O 1 14 LYS N 2.850 2.550 3.150 2.700 2.586 2.800 . 0 0 "[ . 1 .]" 1
11 1 11 GLU O 1 15 HIS H 1.900 . 2.200 2.172 1.948 2.255 0.055 13 0 "[ . 1 .]" 1
12 1 11 GLU O 1 15 HIS N 2.850 2.550 3.150 3.109 2.907 3.203 0.053 13 0 "[ . 1 .]" 1
13 1 12 GLN O 1 16 TYR H 1.900 . 2.200 2.108 1.847 2.262 0.062 3 0 "[ . 1 .]" 1
14 1 12 GLN O 1 16 TYR N 2.850 2.550 3.150 3.039 2.782 3.203 0.053 8 0 "[ . 1 .]" 1
15 1 13 LYS O 1 17 PHE H 1.900 . 2.200 1.779 1.694 2.010 . 0 0 "[ . 1 .]" 1
16 1 13 LYS O 1 17 PHE N 2.850 2.550 3.150 2.628 2.520 2.791 0.030 11 0 "[ . 1 .]" 1
17 1 14 LYS O 1 18 TRP H 1.900 . 2.200 2.283 2.177 2.359 0.159 13 0 "[ . 1 .]" 1
18 1 14 LYS O 1 18 TRP N 2.850 2.550 3.150 3.115 2.982 3.207 0.057 13 0 "[ . 1 .]" 1
19 1 15 HIS O 1 19 LEU H 1.900 . 2.200 1.936 1.838 2.044 . 0 0 "[ . 1 .]" 1
20 1 15 HIS O 1 19 LEU N 2.850 2.550 3.150 2.734 2.630 2.818 . 0 0 "[ . 1 .]" 1
21 1 16 TYR O 1 20 LEU H 1.900 . 2.200 1.928 1.764 2.130 . 0 0 "[ . 1 .]" 1
22 1 16 TYR O 1 20 LEU N 2.850 2.550 3.150 2.714 2.621 2.824 . 0 0 "[ . 1 .]" 1
23 1 17 PHE O 1 21 LEU H 1.900 . 2.200 1.712 1.676 1.808 . 0 0 "[ . 1 .]" 1
24 1 17 PHE O 1 21 LEU N 2.850 2.550 3.150 2.607 2.563 2.678 . 0 0 "[ . 1 .]" 1
25 1 18 TRP O 1 22 GLN H 1.900 . 2.200 1.830 1.725 1.946 . 0 0 "[ . 1 .]" 1
26 1 18 TRP O 1 22 GLN N 2.850 2.550 3.150 2.706 2.622 2.775 . 0 0 "[ . 1 .]" 1
27 1 19 LEU O 1 23 ARG H 1.900 . 2.200 2.157 1.867 2.286 0.086 3 0 "[ . 1 .]" 1
28 1 19 LEU O 1 23 ARG N 2.850 2.550 3.150 3.030 2.821 3.187 0.037 5 0 "[ . 1 .]" 1
29 1 20 LEU O 1 24 THR H 1.900 . 2.200 2.149 1.971 2.329 0.129 14 0 "[ . 1 .]" 1
30 1 20 LEU O 1 24 THR N 2.850 2.550 3.150 3.042 2.912 3.260 0.110 12 0 "[ . 1 .]" 1
31 1 21 LEU O 1 25 TYR H 1.900 . 2.200 1.828 1.685 2.051 . 0 0 "[ . 1 .]" 1
32 1 21 LEU O 1 25 TYR N 2.850 2.550 3.150 2.710 2.626 2.941 . 0 0 "[ . 1 .]" 1
33 1 35 THR O 1 39 ALA H 1.900 . 2.200 2.592 2.478 2.754 0.554 7 2 "[ . + 1 -.]" 1
34 1 35 THR O 1 39 ALA N 2.850 2.550 3.150 3.467 3.345 3.661 0.511 14 1 "[ . 1 +.]" 1
35 1 36 TRP O 1 40 SER H 1.900 . 2.200 1.789 1.672 1.886 . 0 0 "[ . 1 .]" 1
36 1 36 TRP O 1 40 SER N 2.850 2.550 3.150 2.752 2.642 2.854 . 0 0 "[ . 1 .]" 1
37 1 37 ASP O 1 41 LYS H 1.900 . 2.200 2.264 2.201 2.332 0.132 9 0 "[ . 1 .]" 1
38 1 37 ASP O 1 41 LYS N 2.850 2.550 3.150 3.173 3.071 3.300 0.150 9 0 "[ . 1 .]" 1
39 1 38 LEU O 1 42 GLU H 1.900 . 2.200 2.284 2.253 2.324 0.124 15 0 "[ . 1 .]" 1
40 1 38 LEU O 1 42 GLU N 2.850 2.550 3.150 3.220 3.158 3.284 0.134 15 0 "[ . 1 .]" 1
41 1 39 ALA O 1 43 LEU H 1.900 . 2.200 1.998 1.788 2.243 0.043 10 0 "[ . 1 .]" 1
42 1 39 ALA O 1 43 LEU N 2.850 2.550 3.150 2.744 2.623 2.841 . 0 0 "[ . 1 .]" 1
43 1 47 LEU O 1 50 LYS H 1.900 . 2.200 2.267 2.227 2.299 0.099 15 0 "[ . 1 .]" 1
44 1 47 LEU O 1 50 LYS N 2.850 2.550 3.150 2.970 2.898 3.059 . 0 0 "[ . 1 .]" 1
45 1 48 GLU O 1 51 ALA H 1.900 . 2.200 2.410 2.354 2.476 0.276 7 0 "[ . 1 .]" 1
46 1 48 GLU O 1 51 ALA N 2.850 2.550 3.150 3.235 3.171 3.317 0.167 8 0 "[ . 1 .]" 1
47 1 56 ASP O 1 60 ARG H 1.900 . 2.200 1.938 1.696 2.264 0.064 14 0 "[ . 1 .]" 1
48 1 56 ASP O 1 60 ARG N 2.850 2.550 3.150 2.910 2.673 3.226 0.076 14 0 "[ . 1 .]" 1
49 1 57 ASN O 1 61 GLN H 1.900 . 2.200 2.272 2.216 2.356 0.156 13 0 "[ . 1 .]" 1
50 1 57 ASN O 1 61 GLN N 2.850 2.550 3.150 3.137 3.041 3.206 0.056 13 0 "[ . 1 .]" 1
51 1 58 ILE O 1 62 ILE H 1.900 . 2.200 1.826 1.736 1.930 . 0 0 "[ . 1 .]" 1
52 1 58 ILE O 1 62 ILE N 2.850 2.550 3.150 2.799 2.717 2.909 . 0 0 "[ . 1 .]" 1
53 1 59 ARG O 1 63 PHE H 1.900 . 2.200 2.211 1.999 2.298 0.098 11 0 "[ . 1 .]" 1
54 1 59 ARG O 1 63 PHE N 2.850 2.550 3.150 3.156 2.956 3.242 0.092 10 0 "[ . 1 .]" 1
55 1 60 ARG O 1 64 GLU H 1.900 . 2.200 2.200 2.047 2.288 0.088 6 0 "[ . 1 .]" 1
56 1 60 ARG O 1 64 GLU N 2.850 2.550 3.150 3.148 2.985 3.253 0.103 6 0 "[ . 1 .]" 1
57 1 61 GLN O 1 65 ASP H 1.900 . 2.200 2.120 1.824 2.227 0.027 5 0 "[ . 1 .]" 1
58 1 61 GLN O 1 65 ASP N 2.850 2.550 3.150 3.009 2.741 3.118 . 0 0 "[ . 1 .]" 1
59 1 62 ILE O 1 66 PHE H 1.900 . 2.200 2.242 2.117 2.333 0.133 11 0 "[ . 1 .]" 1
60 1 62 ILE O 1 66 PHE N 2.850 2.550 3.150 2.717 2.598 2.820 . 0 0 "[ . 1 .]" 1
stop_
save_