NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
624401 |
6bx9   |
30385 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6bx9
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 129
_Distance_constraint_stats_list.Viol_count 213
_Distance_constraint_stats_list.Viol_total 220.849
_Distance_constraint_stats_list.Viol_max 0.162
_Distance_constraint_stats_list.Viol_rms 0.0180
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0043
_Distance_constraint_stats_list.Viol_average_violations_only 0.0518
_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 CYS 0.052 0.052 3 0 "[ . 1 . 2]"
1 2 CYS 2.402 0.154 11 0 "[ . 1 . 2]"
1 3 THR 0.610 0.072 1 0 "[ . 1 . 2]"
1 4 ALA 2.084 0.127 14 0 "[ . 1 . 2]"
1 5 LEU 1.327 0.057 19 0 "[ . 1 . 2]"
1 6 CYS 0.142 0.052 18 0 "[ . 1 . 2]"
1 7 SER 1.528 0.162 18 0 "[ . 1 . 2]"
1 8 ARG 0.171 0.036 5 0 "[ . 1 . 2]"
1 9 TYR 1.308 0.153 2 0 "[ . 1 . 2]"
1 10 HIS 2.696 0.162 18 0 "[ . 1 . 2]"
1 11 CYS 1.010 0.081 7 0 "[ . 1 . 2]"
1 12 LEU 3.857 0.151 1 0 "[ . 1 . 2]"
1 13 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 CYS 0.325 0.087 12 0 "[ . 1 . 2]"
1 15 CYS 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 2 CYS H 1 2 CYS HA 3.000 . 3.500 2.873 2.713 2.954 . 0 0 "[ . 1 . 2]" 1
2 1 2 CYS H 1 2 CYS HB3 3.000 . 3.500 3.541 3.306 3.654 0.154 11 0 "[ . 1 . 2]" 1
3 1 2 CYS H 1 2 CYS HB2 3.000 . 3.500 2.620 2.196 3.279 . 0 0 "[ . 1 . 2]" 1
4 1 1 CYS HA 1 2 CYS H 3.000 . 3.500 2.668 2.123 3.552 0.052 3 0 "[ . 1 . 2]" 1
5 1 1 CYS QB 1 2 CYS H 3.000 . 4.500 2.567 1.688 3.606 . 0 0 "[ . 1 . 2]" 1
6 1 2 CYS HA 1 3 THR H 3.000 . 3.500 3.524 3.410 3.572 0.072 1 0 "[ . 1 . 2]" 1
7 1 3 THR H 1 3 THR HB 4.000 . 5.000 3.840 3.662 3.938 . 0 0 "[ . 1 . 2]" 1
8 1 3 THR HB 1 4 ALA H 4.000 . 5.000 2.801 2.212 3.313 . 0 0 "[ . 1 . 2]" 1
9 1 4 ALA H 1 10 HIS HB3 4.000 . 5.000 4.483 3.821 5.034 0.034 8 0 "[ . 1 . 2]" 1
10 1 4 ALA H 1 10 HIS HB2 4.000 . 5.000 4.859 3.884 5.127 0.127 14 0 "[ . 1 . 2]" 1
11 1 4 ALA HA 1 5 LEU H 3.000 . 3.500 3.528 3.514 3.547 0.047 2 0 "[ . 1 . 2]" 1
12 1 4 ALA MB 1 5 LEU H 3.000 . 4.500 2.418 2.147 2.647 . 0 0 "[ . 1 . 2]" 1
13 1 5 LEU H 1 5 LEU HA 3.000 . 3.500 2.703 2.644 2.765 . 0 0 "[ . 1 . 2]" 1
14 1 5 LEU H 1 5 LEU QB 3.000 . 4.100 2.855 2.650 2.957 . 0 0 "[ . 1 . 2]" 1
15 1 5 LEU H 1 5 LEU HG 3.000 . 3.500 1.798 1.743 1.977 0.057 19 0 "[ . 1 . 2]" 1
16 1 5 LEU HA 1 6 CYS H 3.000 . 3.500 2.210 2.123 2.304 . 0 0 "[ . 1 . 2]" 1
17 1 6 CYS H 1 6 CYS HB2 3.000 . 3.500 2.504 2.168 2.966 . 0 0 "[ . 1 . 2]" 1
18 1 6 CYS H 1 6 CYS HB3 4.000 . 5.000 3.578 3.481 3.646 . 0 0 "[ . 1 . 2]" 1
19 1 6 CYS HA 1 7 SER H 3.000 . 3.500 2.833 2.563 3.033 . 0 0 "[ . 1 . 2]" 1
20 1 7 SER H 1 7 SER HA 3.000 . 3.500 2.917 2.898 2.929 . 0 0 "[ . 1 . 2]" 1
21 1 7 SER H 1 7 SER HB3 3.000 . 3.500 3.021 2.155 3.607 0.107 12 0 "[ . 1 . 2]" 1
22 1 7 SER H 1 7 SER HB2 3.000 . 3.500 2.667 2.152 3.454 . 0 0 "[ . 1 . 2]" 1
23 1 6 CYS HB3 1 7 SER H 4.000 . 5.000 4.449 4.296 4.586 . 0 0 "[ . 1 . 2]" 1
24 1 6 CYS HB2 1 7 SER H 4.000 . 5.000 4.169 3.933 4.413 . 0 0 "[ . 1 . 2]" 1
25 1 1 CYS QB 1 7 SER H 4.000 . 6.000 5.348 4.426 5.589 . 0 0 "[ . 1 . 2]" 1
26 1 8 ARG HB3 1 8 ARG HE 4.000 . 5.000 4.147 2.593 5.036 0.036 5 0 "[ . 1 . 2]" 1
27 1 8 ARG HB2 1 8 ARG HE 4.000 . 5.000 4.127 2.047 5.033 0.033 15 0 "[ . 1 . 2]" 1
28 1 8 ARG HE 1 8 ARG HG3 4.000 . 5.000 2.846 2.091 3.911 . 0 0 "[ . 1 . 2]" 1
29 1 8 ARG HE 1 8 ARG HG2 4.000 . 5.000 2.958 2.156 3.746 . 0 0 "[ . 1 . 2]" 1
30 1 8 ARG HA 1 8 ARG HE 4.000 . 5.000 4.492 3.426 5.028 0.028 9 0 "[ . 1 . 2]" 1
31 1 9 TYR H 1 9 TYR HA 3.000 . 3.500 2.944 2.915 2.959 . 0 0 "[ . 1 . 2]" 1
32 1 8 ARG HA 1 9 TYR H 4.000 . 5.000 3.056 2.768 3.323 . 0 0 "[ . 1 . 2]" 1
33 1 8 ARG QB 1 9 TYR H 4.000 . 6.000 3.649 3.234 3.869 . 0 0 "[ . 1 . 2]" 1
34 1 8 ARG QG 1 9 TYR H 4.000 . 6.000 4.385 4.123 4.819 . 0 0 "[ . 1 . 2]" 1
35 1 9 TYR H 1 9 TYR HB3 4.000 . 5.000 2.937 2.317 3.743 . 0 0 "[ . 1 . 2]" 1
36 1 9 TYR H 1 9 TYR HB2 4.000 . 5.000 3.355 2.217 3.960 . 0 0 "[ . 1 . 2]" 1
37 1 7 SER HA 1 9 TYR H 4.000 . 5.000 4.032 3.680 4.494 . 0 0 "[ . 1 . 2]" 1
38 1 7 SER QB 1 9 TYR QD 4.000 . 7.400 3.044 2.134 3.813 . 0 0 "[ . 1 . 2]" 1
39 1 9 TYR H 1 9 TYR QD 4.000 . 5.000 3.336 2.347 4.170 . 0 0 "[ . 1 . 2]" 1
40 1 9 TYR HA 1 10 HIS H 3.000 . 3.500 3.483 3.274 3.551 0.051 15 0 "[ . 1 . 2]" 1
41 1 10 HIS H 1 10 HIS HA 3.000 . 3.500 2.927 2.827 2.963 . 0 0 "[ . 1 . 2]" 1
42 1 7 SER HA 1 10 HIS H 4.000 . 5.000 5.056 4.921 5.162 0.162 18 0 "[ . 1 . 2]" 1
43 1 7 SER QB 1 10 HIS H 4.000 . 6.000 3.247 2.487 3.866 . 0 0 "[ . 1 . 2]" 1
44 1 8 ARG HA 1 10 HIS H 4.000 . 5.000 4.138 3.376 4.760 . 0 0 "[ . 1 . 2]" 1
45 1 9 TYR HB3 1 10 HIS H 4.000 . 5.000 3.636 2.782 4.373 . 0 0 "[ . 1 . 2]" 1
46 1 9 TYR HB2 1 10 HIS H 4.000 . 5.000 3.822 2.368 4.450 . 0 0 "[ . 1 . 2]" 1
47 1 10 HIS H 1 10 HIS HB3 4.000 . 5.000 3.278 2.504 3.976 . 0 0 "[ . 1 . 2]" 1
48 1 10 HIS H 1 10 HIS HB2 4.000 . 5.000 2.630 2.138 3.724 . 0 0 "[ . 1 . 2]" 1
49 1 12 LEU H 1 12 LEU HA 3.000 . 3.500 2.495 2.405 2.622 . 0 0 "[ . 1 . 2]" 1
50 1 12 LEU H 1 12 LEU QB 3.000 . 4.100 3.254 3.184 3.268 . 0 0 "[ . 1 . 2]" 1
51 1 11 CYS HA 1 12 LEU H 3.000 . 3.500 3.548 3.446 3.581 0.081 7 0 "[ . 1 . 2]" 1
52 1 10 HIS HB3 1 12 LEU H 4.000 . 5.000 4.153 3.735 5.025 0.025 5 0 "[ . 1 . 2]" 1
53 1 10 HIS HB2 1 12 LEU H 4.000 . 5.000 4.443 3.802 4.985 . 0 0 "[ . 1 . 2]" 1
54 1 11 CYS HB2 1 12 LEU H 4.000 . 5.000 2.562 2.067 3.505 . 0 0 "[ . 1 . 2]" 1
55 1 12 LEU H 1 12 LEU MD1 4.000 . 6.000 4.211 3.948 4.369 . 0 0 "[ . 1 . 2]" 1
56 1 13 PRO HA 1 14 CYS H 4.000 . 5.000 2.971 2.489 3.530 . 0 0 "[ . 1 . 2]" 1
57 1 13 PRO QB 1 14 CYS H 4.000 . 6.000 2.197 1.647 3.234 . 0 0 "[ . 1 . 2]" 1
58 1 13 PRO QG 1 14 CYS H 3.000 . 4.500 3.936 3.468 4.231 . 0 0 "[ . 1 . 2]" 1
59 1 14 CYS H 1 14 CYS HA 3.000 . 3.500 2.791 2.273 2.956 . 0 0 "[ . 1 . 2]" 1
60 1 14 CYS H 1 14 CYS HB3 3.000 . 3.500 2.917 2.494 3.558 0.058 4 0 "[ . 1 . 2]" 1
61 1 14 CYS H 1 14 CYS HB2 3.000 . 3.500 3.209 2.586 3.587 0.087 12 0 "[ . 1 . 2]" 1
62 1 12 LEU MD1 1 14 CYS H 4.000 . 6.000 4.778 3.771 4.997 . 0 0 "[ . 1 . 2]" 1
63 1 6 CYS HA 1 14 CYS H 4.000 . 5.000 4.593 3.515 5.013 0.013 5 0 "[ . 1 . 2]" 1
64 1 14 CYS HA 1 15 CYS H 4.000 . 5.000 2.220 2.128 2.517 . 0 0 "[ . 1 . 2]" 1
65 1 15 CYS H 1 15 CYS HB3 4.000 . 5.000 3.616 3.341 3.993 . 0 0 "[ . 1 . 2]" 1
66 1 15 CYS H 1 15 CYS HB2 4.000 . 5.000 2.912 2.277 3.725 . 0 0 "[ . 1 . 2]" 1
67 1 1 CYS QB 1 15 CYS H 4.000 . 6.000 2.848 1.882 3.504 . 0 0 "[ . 1 . 2]" 1
68 1 2 CYS H 1 3 THR H 3.000 . 3.500 2.468 1.939 3.436 . 0 0 "[ . 1 . 2]" 1
69 1 3 THR H 1 4 ALA H 4.000 . 5.000 2.800 2.249 3.235 . 0 0 "[ . 1 . 2]" 1
70 1 4 ALA H 1 5 LEU H 4.000 . 5.000 1.961 1.778 2.220 0.022 15 0 "[ . 1 . 2]" 1
71 1 5 LEU H 1 6 CYS H 4.000 . 5.000 4.276 4.070 4.483 . 0 0 "[ . 1 . 2]" 1
72 1 6 CYS H 1 7 SER H 3.000 . 3.500 3.112 2.721 3.552 0.052 18 0 "[ . 1 . 2]" 1
73 1 9 TYR H 1 10 HIS H 4.000 . 5.000 1.987 1.737 2.327 0.063 14 0 "[ . 1 . 2]" 1
74 1 2 CYS H 1 4 ALA H 4.000 . 5.000 4.927 4.259 5.087 0.087 2 0 "[ . 1 . 2]" 1
75 1 9 TYR H 1 12 LEU H 4.000 . 5.000 5.026 4.916 5.114 0.114 8 0 "[ . 1 . 2]" 1
76 1 1 CYS HA 1 1 CYS HB3 3.000 . 3.500 2.527 2.253 2.812 . 0 0 "[ . 1 . 2]" 1
77 1 1 CYS HA 1 13 PRO QB 4.000 . 6.000 3.014 2.183 4.171 . 0 0 "[ . 1 . 2]" 1
78 1 2 CYS HA 1 2 CYS HB3 3.000 . 3.500 2.469 2.241 2.880 . 0 0 "[ . 1 . 2]" 1
79 1 2 CYS HA 1 2 CYS HB2 3.000 . 3.500 2.981 2.838 3.025 . 0 0 "[ . 1 . 2]" 1
80 1 7 SER HA 1 7 SER HB3 3.000 . 3.500 2.736 2.222 3.025 . 0 0 "[ . 1 . 2]" 1
81 1 7 SER HA 1 7 SER HB2 3.000 . 3.500 2.711 2.230 3.020 . 0 0 "[ . 1 . 2]" 1
82 1 8 ARG HA 1 8 ARG HB3 3.000 . 3.500 2.678 2.285 3.035 . 0 0 "[ . 1 . 2]" 1
83 1 11 CYS HA 1 11 CYS HB3 3.000 . 3.500 2.438 2.225 2.670 . 0 0 "[ . 1 . 2]" 1
84 1 11 CYS HA 1 11 CYS HB2 3.000 . 3.500 2.947 2.713 3.024 . 0 0 "[ . 1 . 2]" 1
85 1 12 LEU HA 1 12 LEU HB3 3.000 . 3.500 3.015 2.953 3.028 . 0 0 "[ . 1 . 2]" 1
86 1 12 LEU HA 1 12 LEU HB2 3.000 . 3.500 2.407 2.259 2.474 . 0 0 "[ . 1 . 2]" 1
87 1 1 CYS QB 1 15 CYS HA 3.000 . 4.500 3.751 2.726 4.156 . 0 0 "[ . 1 . 2]" 1
88 1 15 CYS HA 1 15 CYS HB3 3.000 . 3.500 2.449 2.226 2.703 . 0 0 "[ . 1 . 2]" 1
89 1 15 CYS HA 1 15 CYS HB2 3.000 . 3.500 2.898 2.654 3.032 . 0 0 "[ . 1 . 2]" 1
90 1 8 ARG HA 1 12 LEU QB 4.000 . 6.000 4.017 3.220 4.984 . 0 0 "[ . 1 . 2]" 1
91 1 3 THR HA 1 3 THR MG 3.000 . 4.100 2.417 2.313 2.532 . 0 0 "[ . 1 . 2]" 1
92 1 5 LEU HA 1 5 LEU HG 3.000 . 3.500 3.479 3.221 3.549 0.049 4 0 "[ . 1 . 2]" 1
93 1 12 LEU HA 1 12 LEU HG 3.000 . 3.500 3.532 2.987 3.651 0.151 1 0 "[ . 1 . 2]" 1
94 1 13 PRO HA 1 13 PRO HG2 4.000 . 5.000 3.972 3.863 4.085 . 0 0 "[ . 1 . 2]" 1
95 1 8 ARG HA 1 8 ARG HG3 4.000 . 5.000 3.284 2.129 3.923 . 0 0 "[ . 1 . 2]" 1
96 1 8 ARG HA 1 8 ARG HG2 4.000 . 5.000 3.079 2.202 3.863 . 0 0 "[ . 1 . 2]" 1
97 1 5 LEU HA 1 5 LEU MD2 3.000 . 4.500 2.247 1.989 2.851 . 0 0 "[ . 1 . 2]" 1
98 1 8 ARG HA 1 8 ARG QD 3.000 . 4.100 2.531 2.010 3.709 . 0 0 "[ . 1 . 2]" 1
99 1 9 TYR HA 1 9 TYR QD 3.000 . 4.100 2.941 2.157 3.699 . 0 0 "[ . 1 . 2]" 1
100 1 12 LEU HA 1 12 LEU MD1 3.000 . 4.500 2.818 1.962 3.182 . 0 0 "[ . 1 . 2]" 1
101 1 12 LEU HA 1 12 LEU MD2 3.000 . 4.500 2.503 1.931 3.811 . 0 0 "[ . 1 . 2]" 1
102 1 8 ARG HA 1 12 LEU MD2 4.000 . 6.000 3.028 2.107 4.920 . 0 0 "[ . 1 . 2]" 1
103 1 1 CYS HA 1 13 PRO QD 4.000 . 6.000 2.620 2.148 3.916 . 0 0 "[ . 1 . 2]" 1
104 1 5 LEU HA 1 5 LEU MD1 4.000 . 5.600 3.862 3.705 4.117 . 0 0 "[ . 1 . 2]" 1
105 1 10 HIS HA 1 10 HIS HD2 4.000 . 6.000 3.058 2.133 5.086 . 0 0 "[ . 1 . 2]" 1
106 1 6 CYS HB3 1 14 CYS HB2 3.000 . 3.500 2.503 2.154 3.551 0.051 15 0 "[ . 1 . 2]" 1
107 1 1 CYS HB3 1 13 PRO QB 4.000 . 6.000 2.804 2.159 3.558 . 0 0 "[ . 1 . 2]" 1
108 1 1 CYS HB2 1 13 PRO QB 4.000 . 6.000 3.650 2.267 4.376 . 0 0 "[ . 1 . 2]" 1
109 1 3 THR HB 1 15 CYS QB 4.000 . 6.000 5.366 5.154 5.561 . 0 0 "[ . 1 . 2]" 1
110 1 7 SER QB 1 10 HIS QB 4.000 . 6.000 3.820 2.619 4.590 . 0 0 "[ . 1 . 2]" 1
111 1 5 LEU QB 1 5 LEU HG 2.500 . 3.700 2.344 2.291 2.453 . 0 0 "[ . 1 . 2]" 1
112 1 13 PRO HB3 1 13 PRO HG3 2.500 . 2.700 2.264 2.219 2.303 . 0 0 "[ . 1 . 2]" 1
113 1 8 ARG HB3 1 8 ARG HG3 3.000 . 3.500 2.652 2.359 3.010 . 0 0 "[ . 1 . 2]" 1
114 1 8 ARG HB2 1 8 ARG HG3 3.000 . 3.500 2.580 2.256 3.036 . 0 0 "[ . 1 . 2]" 1
115 1 13 PRO HB3 1 13 PRO HG2 3.000 . 3.500 2.727 2.655 2.879 . 0 0 "[ . 1 . 2]" 1
116 1 2 CYS QB 1 5 LEU HG 4.000 . 6.000 5.143 4.756 5.413 . 0 0 "[ . 1 . 2]" 1
117 1 5 LEU HG 1 10 HIS QB 4.000 . 6.000 3.579 2.871 4.232 . 0 0 "[ . 1 . 2]" 1
118 1 8 ARG HB3 1 8 ARG QD 3.000 . 4.100 2.635 2.098 3.529 . 0 0 "[ . 1 . 2]" 1
119 1 8 ARG HB2 1 8 ARG QD 3.000 . 4.100 2.927 2.103 3.385 . 0 0 "[ . 1 . 2]" 1
120 1 5 LEU QB 1 5 LEU MD1 3.000 . 5.100 2.070 2.031 2.108 . 0 0 "[ . 1 . 2]" 1
121 1 5 LEU QB 1 9 TYR QD 3.000 . 5.500 3.825 3.148 4.757 . 0 0 "[ . 1 . 2]" 1
122 1 9 TYR HB3 1 9 TYR QD 3.000 . 4.100 2.434 2.295 2.786 . 0 0 "[ . 1 . 2]" 1
123 1 9 TYR HB2 1 9 TYR QD 3.000 . 4.100 2.542 2.289 2.779 . 0 0 "[ . 1 . 2]" 1
124 1 8 ARG QD 1 12 LEU QB 4.000 . 6.200 4.270 2.973 4.875 . 0 0 "[ . 1 . 2]" 1
125 1 9 TYR HB2 1 10 HIS HD2 4.000 . 6.000 5.207 2.815 6.153 0.153 2 0 "[ . 1 . 2]" 1
126 1 10 HIS HB3 1 10 HIS HD2 4.000 . 5.600 3.611 2.756 4.001 . 0 0 "[ . 1 . 2]" 1
127 1 10 HIS HB2 1 10 HIS HD2 4.000 . 5.600 3.490 2.800 3.966 . 0 0 "[ . 1 . 2]" 1
128 1 13 PRO HD3 1 13 PRO HG2 3.000 . 3.500 2.779 2.693 2.986 . 0 0 "[ . 1 . 2]" 1
129 1 13 PRO HD2 1 13 PRO HG2 3.000 . 3.500 2.311 2.279 2.346 . 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 5
_Distance_constraint_stats_list.Viol_count 71
_Distance_constraint_stats_list.Viol_total 180.375
_Distance_constraint_stats_list.Viol_max 0.212
_Distance_constraint_stats_list.Viol_rms 0.0704
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0902
_Distance_constraint_stats_list.Viol_average_violations_only 0.1270
_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 3 THR 2.887 0.207 3 0 "[ . 1 . 2]"
1 4 ALA 3.051 0.212 9 0 "[ . 1 . 2]"
1 5 LEU 2.887 0.207 3 0 "[ . 1 . 2]"
1 6 CYS 0.177 0.095 14 0 "[ . 1 . 2]"
1 10 HIS 0.330 0.078 7 0 "[ . 1 . 2]"
1 12 LEU 0.330 0.078 7 0 "[ . 1 . 2]"
1 13 PRO 2.751 0.144 6 0 "[ . 1 . 2]"
1 14 CYS 2.751 0.144 6 0 "[ . 1 . 2]"
1 15 CYS 2.874 0.212 9 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 10 HIS O 1 12 LEU N 2.800 2.400 3.300 2.414 2.322 2.544 0.078 7 0 "[ . 1 . 2]" 2
2 1 4 ALA O 1 6 CYS N 2.800 2.400 3.300 2.639 2.305 3.100 0.095 14 0 "[ . 1 . 2]" 2
3 1 3 THR OG1 1 5 LEU N 2.800 2.400 3.300 3.444 3.391 3.507 0.207 3 0 "[ . 1 . 2]" 2
4 1 4 ALA O 1 15 CYS N 2.800 2.400 3.300 3.444 3.373 3.512 0.212 9 0 "[ . 1 . 2]" 2
5 1 13 PRO O 1 14 CYS N 2.800 2.400 3.300 2.262 2.256 2.268 0.144 6 0 "[ . 1 . 2]" 2
stop_
save_
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