NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
383272 |
1jy4   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1jy4
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 111
_Distance_constraint_stats_list.Viol_count 51
_Distance_constraint_stats_list.Viol_total 40.471
_Distance_constraint_stats_list.Viol_max 0.613
_Distance_constraint_stats_list.Viol_rms 0.0274
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0036
_Distance_constraint_stats_list.Viol_average_violations_only 0.0794
_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 GLY 0.070 0.070 10 0 "[ . 1]"
1 3 GLU 0.070 0.070 10 0 "[ . 1]"
1 4 CYS 0.053 0.043 5 0 "[ . 1]"
1 5 LYS 0.410 0.254 2 0 "[ . 1]"
1 6 PHE 0.156 0.156 2 0 "[ . 1]"
1 7 THR 0.000 0.000 . 0 "[ . 1]"
1 8 VAL 0.000 0.000 . 0 "[ . 1]"
1 9 DPR 0.518 0.204 9 0 "[ . 1]"
1 10 GLY 0.518 0.204 9 0 "[ . 1]"
1 11 ARG 0.141 0.096 5 0 "[ . 1]"
1 12 THR 0.000 0.000 . 0 "[ . 1]"
1 13 ALA 0.000 0.000 . 0 "[ . 1]"
1 14 LEU 0.254 0.254 2 0 "[ . 1]"
1 15 ASN 0.078 0.043 5 0 "[ . 1]"
1 16 THR 0.000 0.000 . 0 "[ . 1]"
1 17 DPR 0.183 0.183 7 0 "[ . 1]"
1 18 ALA 0.183 0.183 7 0 "[ . 1]"
1 19 VAL 0.000 0.000 . 0 "[ . 1]"
1 20 GLN 0.050 0.025 7 0 "[ . 1]"
1 21 LYS 0.018 0.018 4 0 "[ . 1]"
1 22 TRP 0.000 0.000 . 0 "[ . 1]"
1 23 HIS 0.000 0.000 . 0 "[ . 1]"
1 24 PHE 0.141 0.096 5 0 "[ . 1]"
1 25 VAL 0.000 0.000 . 0 "[ . 1]"
1 26 LEU 0.000 0.000 . 0 "[ . 1]"
1 27 DPR 0.000 0.000 . 0 "[ . 1]"
1 28 GLY 0.000 0.000 . 0 "[ . 1]"
1 29 TYR 0.000 0.000 . 0 "[ . 1]"
1 30 LYS 0.000 0.000 . 0 "[ . 1]"
1 31 CYS 0.224 0.051 3 0 "[ . 1]"
1 32 GLU 0.317 0.100 3 0 "[ . 1]"
1 33 ILE 0.000 0.000 . 0 "[ . 1]"
1 34 LEU 0.018 0.018 4 0 "[ . 1]"
1 35 ALA 0.024 0.015 4 0 "[ . 1]"
2 2 GLY 0.000 0.000 . 0 "[ . 1]"
2 3 GLU 0.000 0.000 . 0 "[ . 1]"
2 4 CYS 0.000 0.000 . 0 "[ . 1]"
2 5 LYS 0.752 0.613 3 1 "[ + . 1]"
2 6 PHE 0.138 0.138 3 0 "[ . 1]"
2 7 THR 0.000 0.000 . 0 "[ . 1]"
2 8 VAL 0.000 0.000 . 0 "[ . 1]"
2 9 DPR 0.760 0.190 9 0 "[ . 1]"
2 10 GLY 0.760 0.190 9 0 "[ . 1]"
2 11 ARG 0.197 0.082 10 0 "[ . 1]"
2 12 THR 0.000 0.000 . 0 "[ . 1]"
2 13 ALA 0.000 0.000 . 0 "[ . 1]"
2 14 LEU 0.613 0.613 3 1 "[ + . 1]"
2 15 ASN 0.000 0.000 . 0 "[ . 1]"
2 16 THR 0.000 0.000 . 0 "[ . 1]"
2 17 DPR 0.196 0.196 4 0 "[ . 1]"
2 18 ALA 0.196 0.196 4 0 "[ . 1]"
2 19 VAL 0.000 0.000 . 0 "[ . 1]"
2 20 GLN 0.000 0.000 . 0 "[ . 1]"
2 21 LYS 0.000 0.000 . 0 "[ . 1]"
2 22 TRP 0.000 0.000 . 0 "[ . 1]"
2 23 HIS 0.000 0.000 . 0 "[ . 1]"
2 24 PHE 0.197 0.082 10 0 "[ . 1]"
2 25 VAL 0.000 0.000 . 0 "[ . 1]"
2 26 LEU 0.000 0.000 . 0 "[ . 1]"
2 27 DPR 0.160 0.160 3 0 "[ . 1]"
2 28 GLY 0.160 0.160 3 0 "[ . 1]"
2 29 TYR 0.000 0.000 . 0 "[ . 1]"
2 30 LYS 0.317 0.100 3 0 "[ . 1]"
2 31 CYS 0.224 0.051 3 0 "[ . 1]"
2 32 GLU 0.000 0.000 . 0 "[ . 1]"
2 33 ILE 0.000 0.000 . 0 "[ . 1]"
2 34 LEU 0.000 0.000 . 0 "[ . 1]"
2 35 ALA 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 2 GLY H 1 2 GLY HA2 . . 3.000 2.634 2.249 2.961 . 0 0 "[ . 1]" 1
2 1 2 GLY HA2 1 3 GLU H . . 3.500 2.847 2.221 3.570 0.070 10 0 "[ . 1]" 1
3 1 3 GLU HA 1 4 CYS H . . 3.000 2.444 2.207 2.894 . 0 0 "[ . 1]" 1
4 1 4 CYS HA 1 5 LYS H . . 3.000 2.602 2.461 2.823 . 0 0 "[ . 1]" 1
5 1 5 LYS HA 1 6 PHE H . . 3.000 2.298 2.178 3.156 0.156 2 0 "[ . 1]" 1
6 1 6 PHE HA 1 7 THR H . . 3.000 2.293 2.192 2.656 . 0 0 "[ . 1]" 1
7 1 7 THR HA 1 8 VAL H . . 3.000 2.216 2.150 2.503 . 0 0 "[ . 1]" 1
8 1 9 DPR HA 1 10 GLY H . . 3.000 2.645 2.180 3.204 0.204 9 0 "[ . 1]" 1
9 1 10 GLY HA2 1 11 ARG H . . 5.000 3.338 3.193 3.438 . 0 0 "[ . 1]" 1
10 1 11 ARG HA 1 12 THR H . . 3.000 2.248 2.225 2.304 . 0 0 "[ . 1]" 1
11 1 12 THR HA 1 13 ALA H . . 3.000 2.181 2.151 2.242 . 0 0 "[ . 1]" 1
12 1 13 ALA HA 1 14 LEU H . . 3.000 2.278 2.209 2.466 . 0 0 "[ . 1]" 1
13 1 14 LEU HA 1 15 ASN H . . 3.000 2.461 2.241 2.645 . 0 0 "[ . 1]" 1
14 1 15 ASN HA 1 16 THR H . . 3.000 2.273 2.252 2.342 . 0 0 "[ . 1]" 1
15 1 17 DPR HA 1 18 ALA H . . 3.000 2.315 2.174 3.183 0.183 7 0 "[ . 1]" 1
16 1 18 ALA HA 1 19 VAL H . . 5.000 3.170 3.003 3.430 . 0 0 "[ . 1]" 1
17 1 19 VAL HA 1 20 GLN H . . 3.000 2.425 2.217 2.599 . 0 0 "[ . 1]" 1
18 1 20 GLN HA 1 21 LYS H . . 3.000 2.232 2.201 2.311 . 0 0 "[ . 1]" 1
19 1 21 LYS HA 1 22 TRP H . . 3.000 2.195 2.177 2.234 . 0 0 "[ . 1]" 1
20 1 22 TRP HA 1 23 HIS H . . 3.000 2.219 2.203 2.251 . 0 0 "[ . 1]" 1
21 1 23 HIS HA 1 24 PHE H . . 3.000 2.209 2.186 2.265 . 0 0 "[ . 1]" 1
22 1 24 PHE HA 1 25 VAL H . . 3.000 2.214 2.191 2.315 . 0 0 "[ . 1]" 1
23 1 25 VAL HA 1 26 LEU H . . 3.000 2.212 2.184 2.381 . 0 0 "[ . 1]" 1
24 1 27 DPR HA 1 28 GLY H . . 3.000 2.174 2.149 2.234 . 0 0 "[ . 1]" 1
25 1 28 GLY HA2 1 29 TYR H . . 5.000 3.414 3.342 3.470 . 0 0 "[ . 1]" 1
26 1 29 TYR HA 1 30 LYS H . . 3.000 2.218 2.188 2.271 . 0 0 "[ . 1]" 1
27 1 30 LYS HA 1 31 CYS H . . 3.000 2.212 2.176 2.296 . 0 0 "[ . 1]" 1
28 1 31 CYS HA 1 32 GLU H . . 3.000 2.263 2.221 2.364 . 0 0 "[ . 1]" 1
29 1 32 GLU HA 1 33 ILE H . . 3.000 2.239 2.202 2.295 . 0 0 "[ . 1]" 1
30 1 33 ILE HA 1 34 LEU H . . 3.000 2.268 2.177 2.408 . 0 0 "[ . 1]" 1
31 1 34 LEU HA 1 35 ALA H . . 3.000 2.351 2.176 2.659 . 0 0 "[ . 1]" 1
32 2 2 GLY H 2 2 GLY HA2 . . 3.000 2.423 2.246 2.905 . 0 0 "[ . 1]" 1
33 2 2 GLY HA2 2 3 GLU H . . 4.000 2.905 2.213 3.627 . 0 0 "[ . 1]" 1
34 2 3 GLU HA 2 4 CYS H . . 3.000 2.276 2.201 2.520 . 0 0 "[ . 1]" 1
35 2 4 CYS HA 2 5 LYS H . . 3.000 2.389 2.229 2.583 . 0 0 "[ . 1]" 1
36 2 5 LYS HA 2 6 PHE H . . 3.000 2.315 2.176 3.138 0.138 3 0 "[ . 1]" 1
37 2 6 PHE HA 2 7 THR H . . 3.000 2.307 2.193 2.605 . 0 0 "[ . 1]" 1
38 2 7 THR HA 2 8 VAL H . . 3.000 2.215 2.157 2.320 . 0 0 "[ . 1]" 1
39 2 9 DPR HA 2 10 GLY H . . 3.000 2.844 2.197 3.190 0.190 9 0 "[ . 1]" 1
40 2 10 GLY HA2 2 11 ARG H . . 5.000 3.316 3.245 3.421 . 0 0 "[ . 1]" 1
41 2 11 ARG HA 2 12 THR H . . 3.000 2.277 2.225 2.471 . 0 0 "[ . 1]" 1
42 2 12 THR HA 2 13 ALA H . . 3.000 2.171 2.149 2.289 . 0 0 "[ . 1]" 1
43 2 13 ALA HA 2 14 LEU H . . 3.000 2.244 2.192 2.335 . 0 0 "[ . 1]" 1
44 2 14 LEU HA 2 15 ASN H . . 3.000 2.455 2.298 2.589 . 0 0 "[ . 1]" 1
45 2 15 ASN HA 2 16 THR H . . 3.000 2.277 2.252 2.369 . 0 0 "[ . 1]" 1
46 2 17 DPR HA 2 18 ALA H . . 3.000 2.389 2.173 3.196 0.196 4 0 "[ . 1]" 1
47 2 18 ALA HA 2 19 VAL H . . 5.000 3.186 3.124 3.538 . 0 0 "[ . 1]" 1
48 2 19 VAL HA 2 20 GLN H . . 3.000 2.369 2.251 2.467 . 0 0 "[ . 1]" 1
49 2 20 GLN HA 2 21 LYS H . . 3.000 2.226 2.202 2.350 . 0 0 "[ . 1]" 1
50 2 21 LYS HA 2 22 TRP H . . 3.000 2.192 2.176 2.254 . 0 0 "[ . 1]" 1
51 2 22 TRP HA 2 23 HIS H . . 3.000 2.250 2.204 2.464 . 0 0 "[ . 1]" 1
52 2 23 HIS HA 2 24 PHE H . . 3.000 2.225 2.190 2.303 . 0 0 "[ . 1]" 1
53 2 24 PHE HA 2 25 VAL H . . 3.000 2.202 2.193 2.218 . 0 0 "[ . 1]" 1
54 2 25 VAL HA 2 26 LEU H . . 3.000 2.209 2.184 2.301 . 0 0 "[ . 1]" 1
55 2 27 DPR HA 2 28 GLY H . . 3.000 2.278 2.154 3.160 0.160 3 0 "[ . 1]" 1
56 2 28 GLY HA2 2 29 TYR H . . 5.000 3.410 3.367 3.443 . 0 0 "[ . 1]" 1
57 2 29 TYR HA 2 30 LYS H . . 3.000 2.236 2.188 2.482 . 0 0 "[ . 1]" 1
58 2 30 LYS HA 2 31 CYS H . . 3.000 2.210 2.176 2.308 . 0 0 "[ . 1]" 1
59 2 31 CYS HA 2 32 GLU H . . 3.000 2.245 2.220 2.287 . 0 0 "[ . 1]" 1
60 2 32 GLU HA 2 33 ILE H . . 3.000 2.222 2.204 2.247 . 0 0 "[ . 1]" 1
61 2 33 ILE HA 2 34 LEU H . . 3.000 2.248 2.177 2.430 . 0 0 "[ . 1]" 1
62 2 34 LEU HA 2 35 ALA H . . 3.000 2.267 2.178 2.490 . 0 0 "[ . 1]" 1
63 1 8 VAL H 1 11 ARG H . . 4.500 3.571 3.455 3.880 . 0 0 "[ . 1]" 1
64 1 6 PHE H 1 13 ALA H . . 4.500 3.539 3.367 3.902 . 0 0 "[ . 1]" 1
65 1 4 CYS H 1 15 ASN H . . 4.500 4.254 3.720 4.543 0.043 5 0 "[ . 1]" 1
66 1 16 THR H 1 19 VAL H . . 4.500 3.603 3.472 4.001 . 0 0 "[ . 1]" 1
67 1 14 LEU H 1 21 LYS H . . 4.500 3.441 3.327 3.547 . 0 0 "[ . 1]" 1
68 1 12 THR H 1 23 HIS H . . 4.500 4.093 3.456 4.470 . 0 0 "[ . 1]" 1
69 1 20 GLN H 1 35 ALA H . . 4.500 4.279 3.657 4.515 0.015 4 0 "[ . 1]" 1
70 1 22 TRP H 1 33 ILE H . . 4.500 3.623 3.492 3.791 . 0 0 "[ . 1]" 1
71 1 24 PHE H 1 31 CYS H . . 4.500 3.467 3.370 3.572 . 0 0 "[ . 1]" 1
72 1 26 LEU H 1 29 TYR H . . 4.500 3.568 3.492 3.784 . 0 0 "[ . 1]" 1
73 1 7 THR HA 1 12 THR HA . . 3.500 2.677 2.492 3.448 . 0 0 "[ . 1]" 1
74 1 5 LYS HA 1 14 LEU HA . . 3.500 2.957 2.583 3.754 0.254 2 0 "[ . 1]" 1
75 1 15 ASN HA 1 20 GLN HA . . 3.500 2.935 2.475 3.525 0.025 7 0 "[ . 1]" 1
76 1 13 ALA HA 1 22 TRP HA . . 3.500 2.446 2.371 2.507 . 0 0 "[ . 1]" 1
77 1 11 ARG HA 1 24 PHE HA . . 3.500 3.203 2.634 3.596 0.096 5 0 "[ . 1]" 1
78 1 25 VAL HA 1 30 LYS HA . . 3.500 2.809 2.510 3.266 . 0 0 "[ . 1]" 1
79 1 23 HIS HA 1 32 GLU HA . . 3.500 2.765 2.491 3.376 . 0 0 "[ . 1]" 1
80 1 21 LYS HA 1 34 LEU HA . . 3.500 3.218 2.757 3.518 0.018 4 0 "[ . 1]" 1
81 2 8 VAL H 2 11 ARG H . . 4.500 3.502 3.453 3.600 . 0 0 "[ . 1]" 1
82 2 6 PHE H 2 13 ALA H . . 4.500 3.562 3.397 4.083 . 0 0 "[ . 1]" 1
83 2 4 CYS H 2 15 ASN H . . 4.500 4.114 3.606 4.451 . 0 0 "[ . 1]" 1
84 2 16 THR H 2 19 VAL H . . 4.500 3.526 3.460 3.640 . 0 0 "[ . 1]" 1
85 2 14 LEU H 2 21 LYS H . . 4.500 3.485 3.411 3.582 . 0 0 "[ . 1]" 1
86 2 12 THR H 2 23 HIS H . . 4.500 4.006 3.477 4.440 . 0 0 "[ . 1]" 1
87 2 20 GLN H 2 35 ALA H . . 4.500 3.868 3.420 4.420 . 0 0 "[ . 1]" 1
88 2 22 TRP H 2 33 ILE H . . 4.500 3.666 3.466 4.134 . 0 0 "[ . 1]" 1
89 2 24 PHE H 2 31 CYS H . . 4.500 3.476 3.388 3.548 . 0 0 "[ . 1]" 1
90 2 26 LEU H 2 29 TYR H . . 4.500 3.546 3.430 3.668 . 0 0 "[ . 1]" 1
91 2 7 THR HA 2 12 THR HA . . 3.500 2.851 2.491 3.327 . 0 0 "[ . 1]" 1
92 2 5 LYS HA 2 14 LEU HA . . 3.500 3.064 2.515 4.113 0.613 3 1 "[ + . 1]" 1
93 2 15 ASN HA 2 20 GLN HA . . 3.500 2.923 2.649 3.481 . 0 0 "[ . 1]" 1
94 2 13 ALA HA 2 22 TRP HA . . 3.500 2.379 2.229 2.468 . 0 0 "[ . 1]" 1
95 2 11 ARG HA 2 24 PHE HA . . 3.500 3.277 2.771 3.582 0.082 10 0 "[ . 1]" 1
96 2 25 VAL HA 2 30 LYS HA . . 3.500 2.645 2.366 3.276 . 0 0 "[ . 1]" 1
97 2 23 HIS HA 2 32 GLU HA . . 3.500 2.825 2.465 3.379 . 0 0 "[ . 1]" 1
98 2 21 LYS HA 2 34 LEU HA . . 3.500 2.943 2.474 3.412 . 0 0 "[ . 1]" 1
99 1 30 LYS H 2 32 GLU H . . 4.500 4.035 3.486 4.447 . 0 0 "[ . 1]" 1
100 1 32 GLU H 2 30 LYS H . . 4.500 4.526 4.465 4.600 0.100 3 0 "[ . 1]" 1
101 1 29 TYR HA 2 33 ILE HA . . 3.500 2.668 2.474 2.857 . 0 0 "[ . 1]" 1
102 1 33 ILE HA 2 29 TYR HA . . 3.500 2.913 2.505 3.319 . 0 0 "[ . 1]" 1
103 1 31 CYS CB 2 31 CYS SG . . 3.100 3.089 2.969 3.151 0.051 3 0 "[ . 1]" 1
104 1 31 CYS SG 2 31 CYS CB . . 3.100 3.068 2.983 3.122 0.022 9 0 "[ . 1]" 1
105 1 31 CYS SG 2 31 CYS SG . . 2.100 2.020 1.963 2.146 0.046 10 0 "[ . 1]" 1
106 1 10 GLY H 1 11 ARG H . . 2.500 2.049 1.906 2.271 . 0 0 "[ . 1]" 1
107 1 18 ALA H 1 19 VAL H . . 2.500 2.003 1.882 2.186 . 0 0 "[ . 1]" 1
108 1 28 GLY H 1 29 TYR H . . 2.500 2.217 1.990 2.361 . 0 0 "[ . 1]" 1
109 2 10 GLY H 2 11 ARG H . . 2.500 2.068 1.842 2.232 . 0 0 "[ . 1]" 1
110 2 18 ALA H 2 19 VAL H . . 2.500 1.999 1.871 2.199 . 0 0 "[ . 1]" 1
111 2 28 GLY H 2 29 TYR H . . 2.500 2.217 2.092 2.380 . 0 0 "[ . 1]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 10
_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 .
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 13 ALA 0.000 0.000 . 0 "[ . 1]"
1 22 TRP 0.000 0.000 . 0 "[ . 1]"
1 29 TYR 0.000 0.000 . 0 "[ . 1]"
1 33 ILE 0.000 0.000 . 0 "[ . 1]"
2 13 ALA 0.000 0.000 . 0 "[ . 1]"
2 22 TRP 0.000 0.000 . 0 "[ . 1]"
2 29 TYR 0.000 0.000 . 0 "[ . 1]"
2 33 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 29 TYR QE 2 33 ILE MD . . 3.500 2.415 2.220 2.685 . 0 0 "[ . 1]" 2
2 1 29 TYR QD 2 33 ILE MD . . 4.500 3.075 2.354 3.492 . 0 0 "[ . 1]" 2
3 1 33 ILE MD 2 29 TYR QE . . 3.500 2.472 2.238 2.780 . 0 0 "[ . 1]" 2
4 1 33 ILE MD 2 29 TYR QD . . 4.500 3.258 2.817 3.544 . 0 0 "[ . 1]" 2
5 1 29 TYR QE 2 33 ILE MG . . 4.500 2.957 2.278 3.492 . 0 0 "[ . 1]" 2
6 1 29 TYR QD 2 33 ILE MG . . 3.500 2.520 2.290 2.711 . 0 0 "[ . 1]" 2
7 1 33 ILE MG 2 29 TYR QE . . 4.500 2.984 2.320 3.404 . 0 0 "[ . 1]" 2
8 1 33 ILE MG 2 29 TYR QD . . 3.500 2.434 2.247 2.666 . 0 0 "[ . 1]" 2
9 1 13 ALA MB 1 22 TRP HD1 . . 3.500 2.713 2.567 2.886 . 0 0 "[ . 1]" 2
10 2 13 ALA MB 2 22 TRP HD1 . . 3.500 2.693 2.511 2.907 . 0 0 "[ . 1]" 2
stop_
save_
save_distance_constraint_statistics_3
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 3
_Distance_constraint_stats_list.Constraint_count 48
_Distance_constraint_stats_list.Viol_count 169
_Distance_constraint_stats_list.Viol_total 116.991
_Distance_constraint_stats_list.Viol_max 0.321
_Distance_constraint_stats_list.Viol_rms 0.0449
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0244
_Distance_constraint_stats_list.Viol_average_violations_only 0.0692
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
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 PHE 0.621 0.280 2 0 "[ . 1]"
1 8 VAL 1.033 0.175 8 0 "[ . 1]"
1 11 ARG 1.033 0.175 8 0 "[ . 1]"
1 12 THR 0.161 0.072 10 0 "[ . 1]"
1 13 ALA 0.621 0.280 2 0 "[ . 1]"
1 14 LEU 0.663 0.132 9 0 "[ . 1]"
1 16 THR 0.880 0.216 6 0 "[ . 1]"
1 19 VAL 0.880 0.216 6 0 "[ . 1]"
1 20 GLN 0.017 0.017 10 0 "[ . 1]"
1 21 LYS 0.663 0.132 9 0 "[ . 1]"
1 22 TRP 0.627 0.125 2 0 "[ . 1]"
1 23 HIS 0.161 0.072 10 0 "[ . 1]"
1 24 PHE 0.188 0.060 7 0 "[ . 1]"
1 26 LEU 1.311 0.148 9 0 "[ . 1]"
1 29 TYR 1.311 0.148 9 0 "[ . 1]"
1 30 LYS 0.453 0.103 2 0 "[ . 1]"
1 31 CYS 0.188 0.060 7 0 "[ . 1]"
1 33 ILE 0.627 0.125 2 0 "[ . 1]"
1 35 ALA 0.017 0.017 10 0 "[ . 1]"
2 6 PHE 0.723 0.321 3 0 "[ . 1]"
2 8 VAL 0.796 0.124 3 0 "[ . 1]"
2 11 ARG 0.796 0.124 3 0 "[ . 1]"
2 12 THR 0.490 0.147 7 0 "[ . 1]"
2 13 ALA 0.723 0.321 3 0 "[ . 1]"
2 14 LEU 0.864 0.133 4 0 "[ . 1]"
2 16 THR 0.640 0.204 6 0 "[ . 1]"
2 19 VAL 0.640 0.204 6 0 "[ . 1]"
2 20 GLN 0.179 0.149 7 0 "[ . 1]"
2 21 LYS 0.864 0.133 4 0 "[ . 1]"
2 22 TRP 0.698 0.161 10 0 "[ . 1]"
2 23 HIS 0.490 0.147 7 0 "[ . 1]"
2 24 PHE 0.108 0.037 4 0 "[ . 1]"
2 26 LEU 1.246 0.218 3 0 "[ . 1]"
2 29 TYR 1.246 0.218 3 0 "[ . 1]"
2 31 CYS 0.108 0.037 4 0 "[ . 1]"
2 32 GLU 0.453 0.103 2 0 "[ . 1]"
2 33 ILE 0.698 0.161 10 0 "[ . 1]"
2 35 ALA 0.179 0.149 7 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 8 VAL O 1 11 ARG H . . 2.100 2.196 2.138 2.275 0.175 8 0 "[ . 1]" 3
2 1 8 VAL O 1 11 ARG N . . 3.200 3.167 3.124 3.271 0.071 8 0 "[ . 1]" 3
3 1 6 PHE H 1 13 ALA O . . 2.100 2.156 2.070 2.380 0.280 2 0 "[ . 1]" 3
4 1 6 PHE N 1 13 ALA O . . 3.200 3.042 2.721 3.193 . 0 0 "[ . 1]" 3
5 1 14 LEU H 1 21 LYS O . . 2.100 2.089 2.007 2.158 0.058 9 0 "[ . 1]" 3
6 1 14 LEU N 1 21 LYS O . . 3.200 2.923 2.785 3.012 . 0 0 "[ . 1]" 3
7 1 16 THR O 1 19 VAL H . . 2.100 2.179 2.101 2.316 0.216 6 0 "[ . 1]" 3
8 1 16 THR O 1 19 VAL N . . 3.200 3.147 3.073 3.288 0.088 6 0 "[ . 1]" 3
9 1 20 GLN H 1 35 ALA O . . 2.100 1.963 1.776 2.117 0.017 10 0 "[ . 1]" 3
10 1 20 GLN N 1 35 ALA O . . 3.200 2.869 2.682 3.051 . 0 0 "[ . 1]" 3
11 1 14 LEU O 1 21 LYS H . . 2.100 2.147 2.043 2.232 0.132 9 0 "[ . 1]" 3
12 1 14 LEU O 1 21 LYS N . . 3.200 3.107 2.979 3.175 . 0 0 "[ . 1]" 3
13 1 12 THR O 1 23 HIS H . . 2.100 2.080 1.895 2.172 0.072 10 0 "[ . 1]" 3
14 1 12 THR O 1 23 HIS N . . 3.200 3.018 2.878 3.080 . 0 0 "[ . 1]" 3
15 1 26 LEU H 1 29 TYR O . . 2.100 2.069 1.893 2.213 0.113 7 0 "[ . 1]" 3
16 1 26 LEU N 1 29 TYR O . . 3.200 3.009 2.851 3.148 . 0 0 "[ . 1]" 3
17 1 26 LEU O 1 29 TYR H . . 2.100 2.206 2.142 2.248 0.148 9 0 "[ . 1]" 3
18 1 26 LEU O 1 29 TYR N . . 3.200 3.176 3.124 3.210 0.010 9 0 "[ . 1]" 3
19 1 24 PHE O 1 31 CYS H . . 2.100 2.074 1.960 2.160 0.060 7 0 "[ . 1]" 3
20 1 24 PHE O 1 31 CYS N . . 3.200 2.955 2.845 3.119 . 0 0 "[ . 1]" 3
21 1 22 TRP O 1 33 ILE H . . 2.100 2.157 2.047 2.225 0.125 2 0 "[ . 1]" 3
22 1 22 TRP O 1 33 ILE N . . 3.200 3.146 3.035 3.197 . 0 0 "[ . 1]" 3
23 2 8 VAL O 2 11 ARG H . . 2.100 2.179 2.139 2.224 0.124 3 0 "[ . 1]" 3
24 2 8 VAL O 2 11 ARG N . . 3.200 3.161 3.128 3.205 0.005 1 0 "[ . 1]" 3
25 2 6 PHE H 2 13 ALA O . . 2.100 2.157 2.095 2.421 0.321 3 0 "[ . 1]" 3
26 2 6 PHE N 2 13 ALA O . . 3.200 3.108 2.986 3.344 0.144 3 0 "[ . 1]" 3
27 2 14 LEU H 2 21 LYS O . . 2.100 2.081 1.970 2.154 0.054 9 0 "[ . 1]" 3
28 2 14 LEU N 2 21 LYS O . . 3.200 2.953 2.809 3.057 . 0 0 "[ . 1]" 3
29 2 16 THR O 2 19 VAL H . . 2.100 2.164 2.122 2.304 0.204 6 0 "[ . 1]" 3
30 2 16 THR O 2 19 VAL N . . 3.200 3.124 3.093 3.166 . 0 0 "[ . 1]" 3
31 2 20 GLN H 2 35 ALA O . . 2.100 2.045 1.898 2.249 0.149 7 0 "[ . 1]" 3
32 2 20 GLN N 2 35 ALA O . . 3.200 2.924 2.749 3.090 . 0 0 "[ . 1]" 3
33 2 14 LEU O 2 21 LYS H . . 2.100 2.171 2.094 2.233 0.133 4 0 "[ . 1]" 3
34 2 14 LEU O 2 21 LYS N . . 3.200 3.137 3.066 3.189 . 0 0 "[ . 1]" 3
35 2 12 THR O 2 23 HIS H . . 2.100 2.130 1.910 2.247 0.147 7 0 "[ . 1]" 3
36 2 12 THR O 2 23 HIS N . . 3.200 3.069 2.891 3.149 . 0 0 "[ . 1]" 3
37 2 26 LEU H 2 29 TYR O . . 2.100 2.038 1.775 2.318 0.218 3 0 "[ . 1]" 3
38 2 26 LEU N 2 29 TYR O . . 3.200 2.939 2.720 3.077 . 0 0 "[ . 1]" 3
39 2 26 LEU O 2 29 TYR H . . 2.100 2.195 2.152 2.230 0.130 8 0 "[ . 1]" 3
40 2 26 LEU O 2 29 TYR N . . 3.200 3.167 3.134 3.201 0.001 8 0 "[ . 1]" 3
41 2 24 PHE O 2 31 CYS H . . 2.100 2.084 1.958 2.137 0.037 4 0 "[ . 1]" 3
42 2 24 PHE O 2 31 CYS N . . 3.200 2.939 2.695 3.124 . 0 0 "[ . 1]" 3
43 2 22 TRP O 2 33 ILE H . . 2.100 2.169 2.127 2.261 0.161 10 0 "[ . 1]" 3
44 2 22 TRP O 2 33 ILE N . . 3.200 3.155 3.111 3.205 0.005 10 0 "[ . 1]" 3
45 1 30 LYS H 2 32 GLU O . . 2.100 2.118 2.042 2.187 0.087 10 0 "[ . 1]" 3
46 1 30 LYS N 2 32 GLU O . . 3.200 3.016 2.856 3.148 . 0 0 "[ . 1]" 3
47 1 30 LYS O 2 32 GLU H . . 2.100 2.036 1.839 2.203 0.103 2 0 "[ . 1]" 3
48 1 30 LYS O 2 32 GLU N . . 3.200 2.892 2.629 3.108 . 0 0 "[ . 1]" 3
stop_
save_
Contact the webmaster for help, if required. Monday, June 24, 2024 12:08:29 PM GMT (wattos1)