NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
637829 |
5zv6   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5zv6
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 152
_Distance_constraint_stats_list.Viol_count 237
_Distance_constraint_stats_list.Viol_total 303.359
_Distance_constraint_stats_list.Viol_max 0.121
_Distance_constraint_stats_list.Viol_rms 0.0188
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0050
_Distance_constraint_stats_list.Viol_average_violations_only 0.0640
_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 1 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 GLY 0.013 0.013 20 0 "[ . 1 . 2]"
1 3 GLU 0.013 0.013 20 0 "[ . 1 . 2]"
1 4 CYS 0.121 0.015 20 0 "[ . 1 . 2]"
1 5 VAL 1.789 0.091 19 0 "[ . 1 . 2]"
1 6 ARG 1.510 0.092 13 0 "[ . 1 . 2]"
1 7 GLY 1.510 0.092 13 0 "[ . 1 . 2]"
1 8 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 PRO 0.035 0.031 11 0 "[ . 1 . 2]"
1 11 GLY 0.923 0.066 11 0 "[ . 1 . 2]"
1 12 GLY 0.888 0.066 11 0 "[ . 1 . 2]"
1 13 LEU 1.808 0.086 11 0 "[ . 1 . 2]"
1 14 CYS 1.279 0.078 2 0 "[ . 1 . 2]"
1 15 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 SER 0.008 0.008 15 0 "[ . 1 . 2]"
1 17 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 PHE 0.129 0.015 20 0 "[ . 1 . 2]"
1 21 CYS 1.740 0.093 5 0 "[ . 1 . 2]"
1 22 GLY 0.953 0.078 2 0 "[ . 1 . 2]"
1 23 SER 1.704 0.091 4 0 "[ . 1 . 2]"
1 24 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 PRO 0.010 0.005 2 0 "[ . 1 . 2]"
1 26 ALA 3.316 0.121 4 0 "[ . 1 . 2]"
1 27 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 CYS 3.247 0.121 4 0 "[ . 1 . 2]"
1 29 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 30 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
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 1 ALA HA 1 2 GLY H 2.900 . 2.900 2.197 2.145 2.249 . 0 0 "[ . 1 . 2]" 1
2 1 1 ALA MB 1 2 GLY H 2.900 . 4.400 2.854 2.687 3.036 . 0 0 "[ . 1 . 2]" 1
3 1 2 GLY QA 1 3 GLU H 2.900 . 3.900 2.412 2.116 2.585 . 0 0 "[ . 1 . 2]" 1
4 1 2 GLY H 1 3 GLU H 3.500 . 3.500 2.967 2.182 3.513 0.013 20 0 "[ . 1 . 2]" 1
5 1 3 GLU HA 1 20 PHE HA 3.500 . 3.500 2.452 2.290 3.406 . 0 0 "[ . 1 . 2]" 1
6 1 3 GLU HA 1 20 PHE QD 3.500 . 5.500 4.009 3.755 4.286 . 0 0 "[ . 1 . 2]" 1
7 1 3 GLU HA 1 21 CYS H 3.500 . 3.500 3.143 2.397 3.500 . 0 0 "[ . 1 . 2]" 1
8 1 3 GLU HA 1 4 CYS H 2.900 . 2.900 2.245 2.178 2.287 . 0 0 "[ . 1 . 2]" 1
9 1 3 GLU H 1 3 GLU QB 2.900 . 3.500 2.566 2.356 3.164 . 0 0 "[ . 1 . 2]" 1
10 1 3 GLU QB 1 4 CYS H 2.900 . 3.900 2.777 2.650 3.415 . 0 0 "[ . 1 . 2]" 1
11 1 3 GLU QG 1 20 PHE QE 5.000 . 8.000 3.850 3.320 5.965 . 0 0 "[ . 1 . 2]" 1
12 1 3 GLU H 1 3 GLU QG 3.500 . 4.500 3.203 2.264 3.957 . 0 0 "[ . 1 . 2]" 1
13 1 4 CYS HA 1 5 VAL H 2.900 . 2.900 2.224 2.113 2.279 . 0 0 "[ . 1 . 2]" 1
14 1 4 CYS H 1 4 CYS QB 2.900 . 3.500 2.403 2.326 2.488 . 0 0 "[ . 1 . 2]" 1
15 1 4 CYS QB 1 5 VAL H 2.900 . 3.900 2.877 2.647 3.565 . 0 0 "[ . 1 . 2]" 1
16 1 4 CYS QB 1 7 GLY H 3.500 . 4.500 3.085 2.540 3.650 . 0 0 "[ . 1 . 2]" 1
17 1 4 CYS QB 1 8 ARG H 3.500 . 4.500 3.089 2.596 4.012 . 0 0 "[ . 1 . 2]" 1
18 1 4 CYS H 1 20 PHE HA 2.900 . 2.900 2.882 2.476 2.915 0.015 20 0 "[ . 1 . 2]" 1
19 1 5 VAL H 1 5 VAL HA 2.900 . 2.900 2.987 2.974 2.991 0.091 19 0 "[ . 1 . 2]" 1
20 1 5 VAL HA 1 6 ARG H 2.900 . 2.900 2.140 2.113 2.268 . 0 0 "[ . 1 . 2]" 1
21 1 5 VAL H 1 5 VAL HB 2.900 . 2.900 2.846 2.755 2.943 0.043 3 0 "[ . 1 . 2]" 1
22 1 5 VAL HB 1 6 ARG H 5.000 . 5.000 4.310 4.214 4.462 . 0 0 "[ . 1 . 2]" 1
23 1 5 VAL H 1 5 VAL QG 2.900 . 4.600 2.526 2.005 2.738 . 0 0 "[ . 1 . 2]" 1
24 1 5 VAL QG 1 6 ARG H 3.500 . 5.900 3.091 2.916 3.470 . 0 0 "[ . 1 . 2]" 1
25 1 5 VAL H 1 7 GLY H 5.000 . 5.000 3.669 3.062 3.880 . 0 0 "[ . 1 . 2]" 1
26 1 5 VAL H 1 8 ARG H 2.900 . 2.900 2.745 2.516 2.875 . 0 0 "[ . 1 . 2]" 1
27 1 6 ARG H 1 6 ARG HA 2.900 . 2.900 2.295 2.293 2.298 . 0 0 "[ . 1 . 2]" 1
28 1 6 ARG HA 1 7 GLY H 2.900 . 2.900 2.976 2.945 2.992 0.092 13 0 "[ . 1 . 2]" 1
29 1 6 ARG H 1 6 ARG QB 3.500 . 4.100 3.262 2.907 3.328 . 0 0 "[ . 1 . 2]" 1
30 1 6 ARG H 1 7 GLY H 2.900 . 2.900 2.772 2.707 2.817 . 0 0 "[ . 1 . 2]" 1
31 1 7 GLY QA 1 8 ARG H 5.000 . 6.000 2.840 2.616 2.910 . 0 0 "[ . 1 . 2]" 1
32 1 7 GLY H 1 8 ARG H 2.900 . 2.900 2.344 1.870 2.518 . 0 0 "[ . 1 . 2]" 1
33 1 8 ARG HA 1 9 CYS H 2.900 . 2.900 2.132 2.104 2.379 . 0 0 "[ . 1 . 2]" 1
34 1 8 ARG H 1 8 ARG QB 2.900 . 3.500 2.648 2.587 3.208 . 0 0 "[ . 1 . 2]" 1
35 1 8 ARG QB 1 9 CYS H 2.900 . 3.900 3.292 2.476 3.447 . 0 0 "[ . 1 . 2]" 1
36 1 8 ARG H 1 8 ARG QG 3.500 . 4.500 3.267 3.086 3.313 . 0 0 "[ . 1 . 2]" 1
37 1 9 CYS HA 1 10 PRO QD 2.900 . 3.900 2.081 2.044 2.253 . 0 0 "[ . 1 . 2]" 1
38 1 9 CYS QB 1 15 CYS H 5.000 . 6.000 4.830 3.820 5.294 . 0 0 "[ . 1 . 2]" 1
39 1 9 CYS H 1 9 CYS QB 2.900 . 3.500 2.637 2.429 2.714 . 0 0 "[ . 1 . 2]" 1
40 1 10 PRO HA 1 11 GLY H 2.900 . 2.900 2.821 2.795 2.904 0.004 11 0 "[ . 1 . 2]" 1
41 1 10 PRO QB 1 11 GLY H 3.500 . 4.500 1.870 1.769 1.909 0.031 11 0 "[ . 1 . 2]" 1
42 1 10 PRO QG 1 11 GLY H 2.900 . 3.900 3.497 3.478 3.521 . 0 0 "[ . 1 . 2]" 1
43 1 11 GLY QA 1 12 GLY H 2.900 . 3.900 2.810 2.753 2.851 . 0 0 "[ . 1 . 2]" 1
44 1 11 GLY H 1 12 GLY H 2.900 . 2.900 2.944 2.932 2.966 0.066 11 0 "[ . 1 . 2]" 1
45 1 12 GLY QA 1 13 LEU H 3.500 . 4.500 2.696 2.638 2.741 . 0 0 "[ . 1 . 2]" 1
46 1 12 GLY H 1 13 LEU H 2.900 . 2.900 2.222 1.986 2.320 . 0 0 "[ . 1 . 2]" 1
47 1 13 LEU HA 1 13 LEU QD 2.900 . 4.600 3.362 3.345 3.386 . 0 0 "[ . 1 . 2]" 1
48 1 13 LEU H 1 13 LEU HA 2.900 . 2.900 2.974 2.968 2.986 0.086 11 0 "[ . 1 . 2]" 1
49 1 13 LEU HA 1 14 CYS H 2.900 . 2.900 2.740 2.609 2.796 . 0 0 "[ . 1 . 2]" 1
50 1 13 LEU H 1 13 LEU QB 3.500 . 4.100 3.171 2.994 3.226 . 0 0 "[ . 1 . 2]" 1
51 1 13 LEU QB 1 14 CYS H 2.900 . 3.900 1.906 1.831 2.098 . 0 0 "[ . 1 . 2]" 1
52 1 13 LEU QB 1 22 GLY H 2.900 . 3.900 3.052 2.992 3.089 . 0 0 "[ . 1 . 2]" 1
53 1 13 LEU H 1 13 LEU QD 3.500 . 5.200 2.054 1.942 2.081 . 0 0 "[ . 1 . 2]" 1
54 1 13 LEU QD 1 14 CYS H 3.500 . 5.900 3.266 3.171 3.481 . 0 0 "[ . 1 . 2]" 1
55 1 13 LEU QD 1 22 GLY QA 3.500 . 6.900 2.215 1.909 2.553 . 0 0 "[ . 1 . 2]" 1
56 1 13 LEU QD 1 22 GLY H 5.000 . 7.400 2.418 2.288 2.776 . 0 0 "[ . 1 . 2]" 1
57 1 13 LEU QD 1 23 SER QB 2.900 . 6.300 3.545 3.167 4.156 . 0 0 "[ . 1 . 2]" 1
58 1 13 LEU QD 1 23 SER H 3.500 . 5.900 3.422 3.071 3.834 . 0 0 "[ . 1 . 2]" 1
59 1 13 LEU H 1 13 LEU HG 2.900 . 2.900 2.712 2.552 2.855 . 0 0 "[ . 1 . 2]" 1
60 1 13 LEU HG 1 14 CYS H 3.500 . 3.500 3.504 3.412 3.549 0.049 18 0 "[ . 1 . 2]" 1
61 1 13 LEU HG 1 22 GLY H 5.000 . 5.000 3.654 3.438 4.342 . 0 0 "[ . 1 . 2]" 1
62 1 14 CYS HA 1 15 CYS H 2.900 . 2.900 2.318 2.274 2.468 . 0 0 "[ . 1 . 2]" 1
63 1 14 CYS H 1 14 CYS QB 2.900 . 3.500 2.479 2.392 2.895 . 0 0 "[ . 1 . 2]" 1
64 1 14 CYS QB 1 15 CYS H 2.900 . 3.900 2.605 2.456 3.273 . 0 0 "[ . 1 . 2]" 1
65 1 14 CYS QB 1 22 GLY H 5.000 . 6.000 3.591 3.380 4.545 . 0 0 "[ . 1 . 2]" 1
66 1 14 CYS QB 1 28 CYS HA 2.900 . 3.900 2.457 2.209 3.413 . 0 0 "[ . 1 . 2]" 1
67 1 14 CYS H 1 15 CYS H 5.000 . 5.000 4.592 4.525 4.614 . 0 0 "[ . 1 . 2]" 1
68 1 14 CYS H 1 21 CYS HA 5.000 . 5.000 4.799 4.520 4.906 . 0 0 "[ . 1 . 2]" 1
69 1 14 CYS H 1 22 GLY H 2.900 . 2.900 2.948 2.908 2.978 0.078 2 0 "[ . 1 . 2]" 1
70 1 14 CYS H 1 23 SER HA 5.000 . 5.000 2.918 2.635 3.257 . 0 0 "[ . 1 . 2]" 1
71 1 14 CYS H 1 27 TYR QB 5.000 . 6.000 4.028 3.435 4.502 . 0 0 "[ . 1 . 2]" 1
72 1 15 CYS HA 1 16 SER H 2.900 . 2.900 2.130 2.123 2.140 . 0 0 "[ . 1 . 2]" 1
73 1 15 CYS HA 1 21 CYS HA 3.500 . 3.500 2.230 2.150 2.306 . 0 0 "[ . 1 . 2]" 1
74 1 15 CYS H 1 15 CYS QB 2.900 . 3.500 2.506 2.414 2.557 . 0 0 "[ . 1 . 2]" 1
75 1 15 CYS QB 1 16 SER H 5.000 . 6.000 3.734 3.165 3.799 . 0 0 "[ . 1 . 2]" 1
76 1 16 SER HA 1 17 LYS H 2.900 . 2.900 2.199 2.163 2.217 . 0 0 "[ . 1 . 2]" 1
77 1 16 SER HA 1 18 PHE H 5.000 . 5.000 3.983 3.943 4.021 . 0 0 "[ . 1 . 2]" 1
78 1 16 SER H 1 16 SER QB 2.900 . 3.500 2.500 2.329 2.839 . 0 0 "[ . 1 . 2]" 1
79 1 16 SER QB 1 17 LYS H 2.900 . 3.900 3.152 2.762 3.564 . 0 0 "[ . 1 . 2]" 1
80 1 16 SER QB 1 18 PHE H 5.000 . 6.000 2.825 2.575 3.115 . 0 0 "[ . 1 . 2]" 1
81 1 16 SER QB 1 27 TYR QD 2.900 . 5.900 2.347 2.185 2.786 . 0 0 "[ . 1 . 2]" 1
82 1 16 SER QB 1 27 TYR QE 5.000 . 8.000 3.929 3.641 4.238 . 0 0 "[ . 1 . 2]" 1
83 1 16 SER H 1 20 PHE H 2.900 . 2.900 2.869 2.830 2.908 0.008 15 0 "[ . 1 . 2]" 1
84 1 16 SER H 1 27 TYR QD 2.900 . 4.900 3.398 3.087 3.629 . 0 0 "[ . 1 . 2]" 1
85 1 17 LYS H 1 17 LYS HA 2.900 . 2.900 2.813 2.805 2.826 . 0 0 "[ . 1 . 2]" 1
86 1 17 LYS HA 1 19 GLY H 5.000 . 5.000 3.495 3.461 3.514 . 0 0 "[ . 1 . 2]" 1
87 1 17 LYS H 1 17 LYS QB 2.900 . 3.500 2.346 2.324 2.363 . 0 0 "[ . 1 . 2]" 1
88 1 17 LYS QB 1 18 PHE H 2.900 . 3.900 3.049 3.010 3.106 . 0 0 "[ . 1 . 2]" 1
89 1 17 LYS H 1 17 LYS QD 3.500 . 4.500 3.827 3.809 3.864 . 0 0 "[ . 1 . 2]" 1
90 1 17 LYS QD 1 18 PHE H 5.000 . 6.000 5.209 5.168 5.261 . 0 0 "[ . 1 . 2]" 1
91 1 17 LYS H 1 17 LYS QG 2.900 . 3.900 2.356 2.335 2.397 . 0 0 "[ . 1 . 2]" 1
92 1 17 LYS QG 1 18 PHE H 5.000 . 6.000 4.423 4.405 4.445 . 0 0 "[ . 1 . 2]" 1
93 1 17 LYS H 1 18 PHE H 2.900 . 2.900 2.845 2.817 2.869 . 0 0 "[ . 1 . 2]" 1
94 1 18 PHE HA 1 18 PHE QD 3.500 . 5.500 2.932 2.916 2.969 . 0 0 "[ . 1 . 2]" 1
95 1 18 PHE QB 1 18 PHE QD 2.900 . 5.900 2.138 2.137 2.139 . 0 0 "[ . 1 . 2]" 1
96 1 18 PHE H 1 18 PHE QB 2.900 . 3.500 2.314 2.213 2.349 . 0 0 "[ . 1 . 2]" 1
97 1 18 PHE QB 1 19 GLY H 5.000 . 6.000 3.298 3.278 3.316 . 0 0 "[ . 1 . 2]" 1
98 1 18 PHE QB 1 20 PHE QD 2.900 . 5.900 2.367 2.213 4.601 . 0 0 "[ . 1 . 2]" 1
99 1 18 PHE H 1 18 PHE QD 2.900 . 4.900 2.535 2.314 4.118 . 0 0 "[ . 1 . 2]" 1
100 1 18 PHE H 1 19 GLY H 2.900 . 2.900 2.541 2.508 2.561 . 0 0 "[ . 1 . 2]" 1
101 1 19 GLY QA 1 20 PHE H 3.500 . 4.500 2.667 2.651 2.701 . 0 0 "[ . 1 . 2]" 1
102 1 19 GLY H 1 20 PHE H 2.900 . 2.900 2.359 2.332 2.380 . 0 0 "[ . 1 . 2]" 1
103 1 20 PHE HA 1 20 PHE QD 2.900 . 4.900 2.928 2.892 2.964 . 0 0 "[ . 1 . 2]" 1
104 1 20 PHE HA 1 21 CYS H 2.900 . 2.900 2.354 2.116 2.461 . 0 0 "[ . 1 . 2]" 1
105 1 20 PHE QB 1 20 PHE QD 2.900 . 5.900 2.138 2.136 2.139 . 0 0 "[ . 1 . 2]" 1
106 1 20 PHE H 1 20 PHE QB 2.900 . 3.500 2.670 2.598 2.759 . 0 0 "[ . 1 . 2]" 1
107 1 20 PHE QB 1 21 CYS H 2.900 . 3.900 2.499 2.248 3.248 . 0 0 "[ . 1 . 2]" 1
108 1 20 PHE QB 1 27 TYR QE 2.900 . 5.900 2.223 2.101 2.719 . 0 0 "[ . 1 . 2]" 1
109 1 20 PHE H 1 20 PHE QD 3.500 . 5.500 3.304 3.190 4.423 . 0 0 "[ . 1 . 2]" 1
110 1 20 PHE QD 1 21 CYS H 5.000 . 7.000 3.376 2.338 4.076 . 0 0 "[ . 1 . 2]" 1
111 1 21 CYS H 1 21 CYS HA 2.900 . 2.900 2.987 2.974 2.993 0.093 5 0 "[ . 1 . 2]" 1
112 1 21 CYS HA 1 22 GLY H 2.900 . 2.900 2.265 2.158 2.317 . 0 0 "[ . 1 . 2]" 1
113 1 21 CYS HA 1 27 TYR QD 5.000 . 7.000 4.285 3.889 4.806 . 0 0 "[ . 1 . 2]" 1
114 1 21 CYS H 1 21 CYS QB 2.900 . 3.500 2.637 2.375 2.716 . 0 0 "[ . 1 . 2]" 1
115 1 21 CYS QB 1 22 GLY H 3.500 . 4.500 2.996 2.678 3.579 . 0 0 "[ . 1 . 2]" 1
116 1 22 GLY QA 1 23 SER H 2.900 . 3.900 2.219 2.173 2.269 . 0 0 "[ . 1 . 2]" 1
117 1 22 GLY QA 1 27 TYR QD 3.500 . 6.500 2.338 2.289 2.770 . 0 0 "[ . 1 . 2]" 1
118 1 22 GLY QA 1 27 TYR QE 5.000 . 8.000 3.288 2.911 3.642 . 0 0 "[ . 1 . 2]" 1
119 1 22 GLY H 1 27 TYR QB 3.500 . 4.500 3.094 2.634 3.384 . 0 0 "[ . 1 . 2]" 1
120 1 22 GLY H 1 27 TYR QD 2.900 . 4.900 4.251 3.707 4.670 . 0 0 "[ . 1 . 2]" 1
121 1 23 SER H 1 23 SER HA 2.900 . 2.900 2.985 2.977 2.991 0.091 4 0 "[ . 1 . 2]" 1
122 1 23 SER HA 1 24 GLY H 2.900 . 2.900 2.218 2.155 2.274 . 0 0 "[ . 1 . 2]" 1
123 1 23 SER H 1 23 SER QB 3.500 . 4.100 2.593 2.389 3.113 . 0 0 "[ . 1 . 2]" 1
124 1 23 SER QB 1 24 GLY H 2.900 . 3.900 3.202 2.662 3.571 . 0 0 "[ . 1 . 2]" 1
125 1 23 SER H 1 27 TYR QD 3.500 . 5.500 3.917 3.651 4.110 . 0 0 "[ . 1 . 2]" 1
126 1 24 GLY QA 1 25 PRO QD 2.900 . 4.900 2.084 2.067 2.096 . 0 0 "[ . 1 . 2]" 1
127 1 25 PRO HA 1 26 ALA H 5.000 . 5.000 2.552 2.531 2.568 . 0 0 "[ . 1 . 2]" 1
128 1 25 PRO HA 1 28 CYS H 3.500 . 3.500 3.497 3.490 3.505 0.005 2 0 "[ . 1 . 2]" 1
129 1 25 PRO HA 1 29 GLY H 3.500 . 3.500 2.862 2.096 3.170 . 0 0 "[ . 1 . 2]" 1
130 1 25 PRO QB 1 26 ALA H 3.500 . 4.500 3.987 3.981 3.990 . 0 0 "[ . 1 . 2]" 1
131 1 25 PRO QD 1 26 ALA H 3.500 . 4.500 4.043 4.036 4.058 . 0 0 "[ . 1 . 2]" 1
132 1 26 ALA H 1 26 ALA HA 2.900 . 2.900 2.968 2.952 2.973 0.073 2 0 "[ . 1 . 2]" 1
133 1 26 ALA H 1 26 ALA MB 2.900 . 4.000 2.652 2.622 2.712 . 0 0 "[ . 1 . 2]" 1
134 1 26 ALA MB 1 27 TYR QD 2.900 . 6.400 2.486 2.287 2.810 . 0 0 "[ . 1 . 2]" 1
135 1 26 ALA MB 1 27 TYR QE 2.900 . 6.400 3.248 3.073 3.376 . 0 0 "[ . 1 . 2]" 1
136 1 26 ALA MB 1 27 TYR H 3.500 . 5.000 2.395 2.349 2.435 . 0 0 "[ . 1 . 2]" 1
137 1 26 ALA H 1 27 TYR QD 5.000 . 7.000 4.268 3.980 4.453 . 0 0 "[ . 1 . 2]" 1
138 1 26 ALA H 1 27 TYR H 2.900 . 2.900 1.936 1.877 1.981 . 0 0 "[ . 1 . 2]" 1
139 1 26 ALA H 1 28 CYS HA 5.000 . 5.000 5.098 5.081 5.121 0.121 4 0 "[ . 1 . 2]" 1
140 1 27 TYR HA 1 27 TYR QD 2.900 . 4.900 2.953 2.823 3.046 . 0 0 "[ . 1 . 2]" 1
141 1 27 TYR HA 1 28 CYS H 5.000 . 5.000 3.323 3.294 3.371 . 0 0 "[ . 1 . 2]" 1
142 1 27 TYR QB 1 27 TYR QD 2.900 . 5.900 2.152 2.150 2.153 . 0 0 "[ . 1 . 2]" 1
143 1 27 TYR H 1 27 TYR QB 2.900 . 3.500 2.474 2.398 2.538 . 0 0 "[ . 1 . 2]" 1
144 1 27 TYR QB 1 28 CYS H 2.900 . 3.900 3.316 3.209 3.380 . 0 0 "[ . 1 . 2]" 1
145 1 27 TYR H 1 27 TYR QD 2.900 . 4.900 2.733 2.498 2.955 . 0 0 "[ . 1 . 2]" 1
146 1 27 TYR H 1 28 CYS H 2.900 . 2.900 2.023 1.862 2.141 . 0 0 "[ . 1 . 2]" 1
147 1 28 CYS H 1 28 CYS HA 2.900 . 2.900 2.964 2.954 2.983 0.083 4 0 "[ . 1 . 2]" 1
148 1 28 CYS HA 1 29 GLY H 5.000 . 5.000 3.578 3.571 3.585 . 0 0 "[ . 1 . 2]" 1
149 1 28 CYS H 1 28 CYS QB 2.900 . 3.500 2.385 2.175 2.525 . 0 0 "[ . 1 . 2]" 1
150 1 28 CYS QB 1 29 GLY H 5.000 . 6.000 2.583 2.501 2.722 . 0 0 "[ . 1 . 2]" 1
151 1 28 CYS H 1 29 GLY H 2.900 . 2.900 2.241 1.949 2.332 . 0 0 "[ . 1 . 2]" 1
152 1 29 GLY QA 1 30 GLY H 3.500 . 4.500 2.216 2.100 2.571 . 0 0 "[ . 1 . 2]" 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 8
_Distance_constraint_stats_list.Viol_count 43
_Distance_constraint_stats_list.Viol_total 54.665
_Distance_constraint_stats_list.Viol_max 0.116
_Distance_constraint_stats_list.Viol_rms 0.0347
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0171
_Distance_constraint_stats_list.Viol_average_violations_only 0.0636
_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 14 CYS 0.113 0.045 18 0 "[ . 1 . 2]"
1 16 SER 2.620 0.116 10 0 "[ . 1 . 2]"
1 20 PHE 2.620 0.116 10 0 "[ . 1 . 2]"
1 22 GLY 0.113 0.045 18 0 "[ . 1 . 2]"
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 16 SER O 1 20 PHE H 2.200 . 2.200 2.302 2.291 2.316 0.116 10 0 "[ . 1 . 2]" 2
2 1 16 SER O 1 20 PHE N 3.300 2.200 3.300 3.283 3.276 3.300 . 0 0 "[ . 1 . 2]" 2
3 1 16 SER H 1 20 PHE O 2.200 . 2.200 1.775 1.731 1.846 0.069 13 0 "[ . 1 . 2]" 2
4 1 16 SER N 1 20 PHE O 3.300 2.200 3.300 2.709 2.675 2.736 . 0 0 "[ . 1 . 2]" 2
5 1 14 CYS O 1 22 GLY H 2.200 . 2.200 1.832 1.755 1.907 0.045 18 0 "[ . 1 . 2]" 2
6 1 14 CYS O 1 22 GLY N 3.300 2.200 3.300 2.771 2.719 2.886 . 0 0 "[ . 1 . 2]" 2
7 1 14 CYS H 1 22 GLY O 2.200 . 2.200 1.879 1.770 2.022 0.030 15 0 "[ . 1 . 2]" 2
8 1 14 CYS N 1 22 GLY O 3.300 2.200 3.300 2.774 2.739 2.872 . 0 0 "[ . 1 . 2]" 2
stop_
save_
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