NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
377065 |
1g1p   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1g1p
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 197
_Distance_constraint_stats_list.Viol_count 38
_Distance_constraint_stats_list.Viol_total 31.593
_Distance_constraint_stats_list.Viol_max 0.152
_Distance_constraint_stats_list.Viol_rms 0.0061
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0005
_Distance_constraint_stats_list.Viol_average_violations_only 0.0462
_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 ASP 0.000 0.000 . 0 "[ . 1 . ]"
1 2 ASP 0.044 0.032 18 0 "[ . 1 . ]"
1 3 CYS 0.044 0.032 18 0 "[ . 1 . ]"
1 4 ILE 0.000 0.000 . 0 "[ . 1 . ]"
1 5 LYS 0.000 0.000 . 0 "[ . 1 . ]"
1 6 HYP 0.002 0.002 10 0 "[ . 1 . ]"
1 7 TYR 0.000 0.000 . 0 "[ . 1 . ]"
1 8 GLY 0.002 0.002 10 0 "[ . 1 . ]"
1 9 PHE 0.000 0.000 . 0 "[ . 1 . ]"
1 10 CYS 0.000 0.000 . 0 "[ . 1 . ]"
1 11 SER 0.000 0.000 . 0 "[ . 1 . ]"
1 12 LEU 0.539 0.152 3 0 "[ . 1 . ]"
1 13 PRO 0.038 0.038 10 0 "[ . 1 . ]"
1 14 ILE 0.381 0.068 6 0 "[ . 1 . ]"
1 15 LEU 0.471 0.132 15 0 "[ . 1 . ]"
1 16 LYS 0.278 0.068 6 0 "[ . 1 . ]"
1 17 ASN 0.549 0.132 15 0 "[ . 1 . ]"
1 18 GLY 0.558 0.152 3 0 "[ . 1 . ]"
1 19 LEU 0.000 0.000 . 0 "[ . 1 . ]"
1 20 CYS 0.000 0.000 . 0 "[ . 1 . ]"
1 21 CYS 0.000 0.000 . 0 "[ . 1 . ]"
1 22 SER 0.000 0.000 . 0 "[ . 1 . ]"
1 23 GLY 0.000 0.000 . 0 "[ . 1 . ]"
1 24 ALA 0.000 0.000 . 0 "[ . 1 . ]"
1 25 CYS 0.000 0.000 . 0 "[ . 1 . ]"
1 26 VAL 0.288 0.111 2 0 "[ . 1 . ]"
1 27 GLY 0.288 0.111 2 0 "[ . 1 . ]"
1 28 VAL 0.000 0.000 . 0 "[ . 1 . ]"
1 29 CYS 0.000 0.000 . 0 "[ . 1 . ]"
1 30 ALA 0.000 0.000 . 0 "[ . 1 . ]"
1 31 ASP 0.000 0.000 . 0 "[ . 1 . ]"
1 32 LEU 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 1 ASP HA 1 2 ASP H 2.400 . 3.600 3.039 2.490 3.512 . 0 0 "[ . 1 . ]" 1
2 1 1 ASP H1 1 2 ASP H 2.900 . 6.300 4.302 3.024 4.783 . 0 0 "[ . 1 . ]" 1
3 1 2 ASP H 1 2 ASP QB 2.900 . 6.300 2.693 2.230 3.477 . 0 0 "[ . 1 . ]" 1
4 1 2 ASP H 1 3 CYS H 2.900 . 5.300 3.616 2.297 4.713 . 0 0 "[ . 1 . ]" 1
5 1 2 ASP HA 1 3 CYS H 2.400 . 3.600 3.150 2.479 3.632 0.032 18 0 "[ . 1 . ]" 1
6 1 2 ASP QB 1 3 CYS H 2.900 . 7.300 2.286 1.860 3.301 . 0 0 "[ . 1 . ]" 1
7 1 3 CYS HA 1 3 CYS QB 2.400 . 4.300 2.213 2.162 2.258 . 0 0 "[ . 1 . ]" 1
8 1 3 CYS HA 1 4 ILE H 2.400 . 3.600 2.555 2.318 2.778 . 0 0 "[ . 1 . ]" 1
9 1 3 CYS HA 1 21 CYS HA 2.900 . 6.000 5.235 4.934 5.471 . 0 0 "[ . 1 . ]" 1
10 1 3 CYS QB 1 21 CYS H 2.900 . 6.300 2.838 2.587 3.030 . 0 0 "[ . 1 . ]" 1
11 1 3 CYS QB 1 21 CYS HA 2.900 . 6.000 2.719 2.440 2.964 . 0 0 "[ . 1 . ]" 1
12 1 4 ILE H 1 4 ILE HB 2.400 . 3.600 2.563 2.477 2.679 . 0 0 "[ . 1 . ]" 1
13 1 4 ILE H 1 4 ILE QG 2.400 . 4.600 2.372 2.158 2.631 . 0 0 "[ . 1 . ]" 1
14 1 4 ILE H 1 4 ILE MG 2.900 . 6.300 3.839 3.810 3.868 . 0 0 "[ . 1 . ]" 1
15 1 4 ILE HA 1 4 ILE MG 2.400 . 4.300 2.347 2.229 2.438 . 0 0 "[ . 1 . ]" 1
16 1 4 ILE H 1 5 LYS H 2.900 . 5.300 4.489 4.386 4.581 . 0 0 "[ . 1 . ]" 1
17 1 4 ILE HA 1 5 LYS H 2.100 . 3.000 2.332 2.178 2.448 . 0 0 "[ . 1 . ]" 1
18 1 4 ILE MG 1 5 LYS H 2.400 . 4.600 2.140 1.910 2.321 . 0 0 "[ . 1 . ]" 1
19 1 4 ILE MG 1 8 GLY H 2.900 . 6.300 3.885 3.385 4.154 . 0 0 "[ . 1 . ]" 1
20 1 4 ILE MG 1 8 GLY HA3 2.400 . 4.300 3.287 2.844 3.514 . 0 0 "[ . 1 . ]" 1
21 1 4 ILE MD 1 10 CYS HA 2.400 . 4.300 2.609 2.087 3.593 . 0 0 "[ . 1 . ]" 1
22 1 4 ILE MD 1 10 CYS QB 2.900 . 7.000 2.359 2.016 4.037 . 0 0 "[ . 1 . ]" 1
23 1 4 ILE MG 1 10 CYS HA 2.900 . 7.000 2.693 2.123 4.116 . 0 0 "[ . 1 . ]" 1
24 1 4 ILE MG 1 10 CYS QB 2.900 . 8.000 2.373 2.002 3.028 . 0 0 "[ . 1 . ]" 1
25 1 4 ILE MD 1 18 GLY H 2.900 . 7.300 4.003 2.315 5.639 . 0 0 "[ . 1 . ]" 1
26 1 4 ILE H 1 20 CYS HA 2.900 . 5.300 2.284 2.032 2.589 . 0 0 "[ . 1 . ]" 1
27 1 4 ILE HB 1 20 CYS HA 2.400 . 3.300 2.496 2.237 3.099 . 0 0 "[ . 1 . ]" 1
28 1 4 ILE MG 1 20 CYS HA 2.900 . 6.000 4.001 3.784 4.305 . 0 0 "[ . 1 . ]" 1
29 1 4 ILE H 1 21 CYS H 2.900 . 5.300 3.329 3.056 3.575 . 0 0 "[ . 1 . ]" 1
30 1 4 ILE HA 1 21 CYS H 2.900 . 6.300 4.964 4.665 5.365 . 0 0 "[ . 1 . ]" 1
31 1 4 ILE HB 1 21 CYS H 2.900 . 5.300 4.297 3.938 4.782 . 0 0 "[ . 1 . ]" 1
32 1 4 ILE QG 1 21 CYS H 2.900 . 7.300 5.270 5.053 5.648 . 0 0 "[ . 1 . ]" 1
33 1 4 ILE MG 1 21 CYS H 2.900 . 7.300 4.975 4.684 5.356 . 0 0 "[ . 1 . ]" 1
34 1 4 ILE MG 1 29 CYS H 2.900 . 7.300 4.280 3.858 4.684 . 0 0 "[ . 1 . ]" 1
35 1 5 LYS H 1 5 LYS QB 2.400 . 4.600 2.174 2.092 2.265 . 0 0 "[ . 1 . ]" 1
36 1 5 LYS H 1 5 LYS QG 2.400 . 4.600 3.968 3.907 4.057 . 0 0 "[ . 1 . ]" 1
37 1 5 LYS HA 1 5 LYS QB 2.400 . 4.300 2.435 2.395 2.488 . 0 0 "[ . 1 . ]" 1
38 1 5 LYS HA 1 5 LYS QG 2.900 . 6.000 2.677 2.337 3.096 . 0 0 "[ . 1 . ]" 1
39 1 5 LYS HA 1 7 TYR H 2.900 . 6.300 6.155 6.083 6.220 . 0 0 "[ . 1 . ]" 1
40 1 5 LYS H 1 8 GLY QA 2.900 . 6.300 3.633 3.307 3.921 . 0 0 "[ . 1 . ]" 1
41 1 5 LYS HA 1 21 CYS H 2.900 . 6.300 4.038 3.534 4.367 . 0 0 "[ . 1 . ]" 1
42 1 6 HYP HA 1 7 TYR H 2.400 . 3.600 2.279 2.237 2.350 . 0 0 "[ . 1 . ]" 1
43 1 6 HYP HA 1 8 GLY H 2.400 . 3.600 3.376 3.241 3.602 0.002 10 0 "[ . 1 . ]" 1
44 1 6 HYP HA 1 29 CYS H 2.900 . 6.300 4.559 4.289 4.831 . 0 0 "[ . 1 . ]" 1
45 1 6 HYP HA 1 29 CYS HB2 2.400 . 3.300 2.396 2.176 3.107 . 0 0 "[ . 1 . ]" 1
46 1 6 HYP HA 1 29 CYS QB 2.900 . 6.000 2.134 1.980 2.450 . 0 0 "[ . 1 . ]" 1
47 1 7 TYR H 1 7 TYR QB 2.900 . 6.300 3.421 3.285 3.515 . 0 0 "[ . 1 . ]" 1
48 1 7 TYR H 1 7 TYR QD 2.900 . 7.300 3.439 3.102 3.724 . 0 0 "[ . 1 . ]" 1
49 1 7 TYR HA 1 7 TYR HB2 2.400 . 3.300 3.061 3.046 3.068 . 0 0 "[ . 1 . ]" 1
50 1 7 TYR HA 1 7 TYR HB3 2.900 . 5.000 2.501 2.415 2.614 . 0 0 "[ . 1 . ]" 1
51 1 7 TYR H 1 8 GLY H 2.900 . 5.300 2.675 2.551 2.815 . 0 0 "[ . 1 . ]" 1
52 1 7 TYR HA 1 8 GLY H 2.900 . 5.300 3.003 2.709 3.282 . 0 0 "[ . 1 . ]" 1
53 1 7 TYR QE 1 26 VAL QG 2.900 . 11.400 5.512 4.476 6.605 . 0 0 "[ . 1 . ]" 1
54 1 7 TYR H 1 28 VAL MG2 2.900 . 7.300 4.653 4.083 5.075 . 0 0 "[ . 1 . ]" 1
55 1 7 TYR HA 1 28 VAL HA 2.900 . 6.000 4.731 4.447 5.046 . 0 0 "[ . 1 . ]" 1
56 1 7 TYR HA 1 28 VAL HB 2.400 . 3.300 2.687 2.229 3.026 . 0 0 "[ . 1 . ]" 1
57 1 7 TYR HA 1 28 VAL MG2 2.900 . 6.000 3.753 3.190 4.299 . 0 0 "[ . 1 . ]" 1
58 1 7 TYR HA 1 28 VAL MG1 2.900 . 7.000 3.853 3.287 4.145 . 0 0 "[ . 1 . ]" 1
59 1 7 TYR QB 1 28 VAL MG2 2.900 . 8.000 4.717 4.214 5.286 . 0 0 "[ . 1 . ]" 1
60 1 7 TYR QD 1 28 VAL MG2 2.400 . 6.300 3.377 2.782 4.153 . 0 0 "[ . 1 . ]" 1
61 1 7 TYR QE 1 28 VAL MG2 2.900 . 8.000 3.975 2.789 4.838 . 0 0 "[ . 1 . ]" 1
62 1 7 TYR H 1 29 CYS H 2.900 . 5.300 3.364 3.224 3.597 . 0 0 "[ . 1 . ]" 1
63 1 7 TYR H 1 29 CYS QB 2.900 . 6.300 2.281 2.042 2.779 . 0 0 "[ . 1 . ]" 1
64 1 7 TYR HA 1 29 CYS H 2.900 . 5.300 3.424 3.109 3.706 . 0 0 "[ . 1 . ]" 1
65 1 7 TYR QD 1 30 ALA MB 2.900 . 8.000 4.340 3.941 4.798 . 0 0 "[ . 1 . ]" 1
66 1 7 TYR QE 1 30 ALA HA 2.900 . 8.000 3.630 2.798 4.566 . 0 0 "[ . 1 . ]" 1
67 1 7 TYR QE 1 30 ALA MB 2.900 . 8.000 3.474 2.758 4.337 . 0 0 "[ . 1 . ]" 1
68 1 7 TYR QE 1 31 ASP H 2.900 . 8.300 5.084 4.447 6.136 . 0 0 "[ . 1 . ]" 1
69 1 7 TYR QE 1 31 ASP QB 2.900 . 9.000 5.641 4.457 6.888 . 0 0 "[ . 1 . ]" 1
70 1 8 GLY H 1 8 GLY QA 2.400 . 4.600 2.219 2.172 2.309 . 0 0 "[ . 1 . ]" 1
71 1 8 GLY QA 1 9 PHE H 2.400 . 4.600 2.387 2.331 2.421 . 0 0 "[ . 1 . ]" 1
72 1 8 GLY H 1 29 CYS H 2.900 . 6.300 3.060 2.721 3.269 . 0 0 "[ . 1 . ]" 1
73 1 8 GLY H 1 29 CYS HB2 2.900 . 5.300 2.440 2.231 2.859 . 0 0 "[ . 1 . ]" 1
74 1 9 PHE H 1 9 PHE QB 2.400 . 4.600 2.518 2.244 2.992 . 0 0 "[ . 1 . ]" 1
75 1 9 PHE H 1 9 PHE QD 2.900 . 7.300 3.067 2.444 4.227 . 0 0 "[ . 1 . ]" 1
76 1 9 PHE HA 1 10 CYS H 2.400 . 3.600 2.378 2.247 2.511 . 0 0 "[ . 1 . ]" 1
77 1 9 PHE QD 1 10 CYS H 2.900 . 8.300 3.793 2.947 4.529 . 0 0 "[ . 1 . ]" 1
78 1 9 PHE H 1 28 VAL MG1 2.900 . 7.300 4.194 3.675 4.806 . 0 0 "[ . 1 . ]" 1
79 1 9 PHE QB 1 28 VAL MG1 2.900 . 8.000 3.727 2.904 4.170 . 0 0 "[ . 1 . ]" 1
80 1 9 PHE QD 1 28 VAL HA 2.900 . 8.000 3.884 3.104 5.304 . 0 0 "[ . 1 . ]" 1
81 1 9 PHE QD 1 28 VAL MG1 2.900 . 8.000 2.749 2.199 4.303 . 0 0 "[ . 1 . ]" 1
82 1 10 CYS H 1 10 CYS QB 2.900 . 6.300 3.199 2.906 3.406 . 0 0 "[ . 1 . ]" 1
83 1 10 CYS HA 1 10 CYS QB 2.400 . 4.300 2.199 2.134 2.232 . 0 0 "[ . 1 . ]" 1
84 1 10 CYS H 1 11 SER H 2.900 . 5.300 4.102 2.058 4.524 . 0 0 "[ . 1 . ]" 1
85 1 10 CYS HA 1 11 SER H 2.900 . 5.300 2.726 2.367 3.454 . 0 0 "[ . 1 . ]" 1
86 1 10 CYS H 1 28 VAL MG2 2.900 . 7.300 5.473 5.177 5.887 . 0 0 "[ . 1 . ]" 1
87 1 10 CYS H 1 28 VAL MG1 2.900 . 6.300 4.246 3.865 4.835 . 0 0 "[ . 1 . ]" 1
88 1 10 CYS H 1 29 CYS H 2.900 . 6.300 4.412 3.966 4.676 . 0 0 "[ . 1 . ]" 1
89 1 11 SER H 1 11 SER QB 2.900 . 6.300 3.318 2.626 3.586 . 0 0 "[ . 1 . ]" 1
90 1 11 SER HA 1 12 LEU H 2.900 . 5.300 3.047 2.498 3.629 . 0 0 "[ . 1 . ]" 1
91 1 11 SER QB 1 12 LEU H 2.900 . 6.300 2.306 1.923 4.041 . 0 0 "[ . 1 . ]" 1
92 1 12 LEU H 1 12 LEU QB 2.900 . 6.300 2.636 2.376 2.873 . 0 0 "[ . 1 . ]" 1
93 1 12 LEU HA 1 13 PRO QD 2.400 . 4.300 2.258 1.952 3.705 . 0 0 "[ . 1 . ]" 1
94 1 12 LEU QB 1 13 PRO QD 2.900 . 7.000 2.906 2.026 3.930 . 0 0 "[ . 1 . ]" 1
95 1 12 LEU H 1 14 ILE H 2.900 . 6.300 5.181 3.834 6.327 0.027 6 0 "[ . 1 . ]" 1
96 1 12 LEU HA 1 18 GLY H 2.900 . 6.300 5.703 3.665 6.452 0.152 3 0 "[ . 1 . ]" 1
97 1 13 PRO HA 1 14 ILE H 2.400 . 3.600 2.763 2.233 3.638 0.038 10 0 "[ . 1 . ]" 1
98 1 13 PRO HA 1 14 ILE HA 2.900 . 6.000 4.471 4.019 5.119 . 0 0 "[ . 1 . ]" 1
99 1 13 PRO HB2 1 14 ILE H 2.900 . 6.300 3.790 2.282 4.537 . 0 0 "[ . 1 . ]" 1
100 1 13 PRO HG3 1 14 ILE H 2.900 . 6.300 5.144 4.111 5.893 . 0 0 "[ . 1 . ]" 1
101 1 13 PRO HA 1 15 LEU H 2.900 . 6.300 4.592 2.946 6.133 . 0 0 "[ . 1 . ]" 1
102 1 14 ILE H 1 14 ILE HB 2.400 . 4.000 3.274 2.562 3.845 . 0 0 "[ . 1 . ]" 1
103 1 14 ILE H 1 14 ILE QG 2.900 . 6.300 3.298 1.938 4.270 . 0 0 "[ . 1 . ]" 1
104 1 14 ILE H 1 14 ILE MG 2.400 . 4.600 2.855 1.771 3.911 0.029 6 0 "[ . 1 . ]" 1
105 1 14 ILE HA 1 15 LEU H 2.400 . 3.600 3.312 2.035 3.629 0.029 10 0 "[ . 1 . ]" 1
106 1 14 ILE H 1 16 LYS H 2.900 . 5.300 4.817 3.332 5.368 0.068 6 0 "[ . 1 . ]" 1
107 1 15 LEU H 1 15 LEU QB 2.900 . 6.300 2.621 2.435 3.393 . 0 0 "[ . 1 . ]" 1
108 1 15 LEU HA 1 15 LEU HB3 2.400 . 3.300 2.513 2.460 2.632 . 0 0 "[ . 1 . ]" 1
109 1 15 LEU HA 1 15 LEU HB2 2.900 . 5.000 3.088 3.064 3.125 . 0 0 "[ . 1 . ]" 1
110 1 15 LEU HA 1 16 LYS H 2.400 . 3.600 3.031 2.174 3.605 0.005 9 0 "[ . 1 . ]" 1
111 1 15 LEU H 1 17 ASN H 2.900 . 6.300 4.671 2.937 6.272 . 0 0 "[ . 1 . ]" 1
112 1 15 LEU H 1 17 ASN QD 2.900 . 7.300 5.473 3.878 6.613 . 0 0 "[ . 1 . ]" 1
113 1 15 LEU HA 1 17 ASN H 2.900 . 6.300 5.237 3.670 6.432 0.132 15 0 "[ . 1 . ]" 1
114 1 16 LYS H 1 16 LYS QB 2.900 . 6.300 2.743 2.402 3.489 . 0 0 "[ . 1 . ]" 1
115 1 16 LYS H 1 16 LYS QG 2.900 . 6.300 2.795 2.044 4.189 . 0 0 "[ . 1 . ]" 1
116 1 16 LYS HA 1 16 LYS QB 2.400 . 4.300 2.391 2.207 2.559 . 0 0 "[ . 1 . ]" 1
117 1 16 LYS HA 1 17 ASN H 2.400 . 3.600 2.748 2.175 3.655 0.055 9 0 "[ . 1 . ]" 1
118 1 16 LYS H 1 17 ASN H 2.900 . 5.300 3.523 2.276 4.597 . 0 0 "[ . 1 . ]" 1
119 1 17 ASN H 1 17 ASN QB 2.900 . 6.300 2.910 2.338 3.425 . 0 0 "[ . 1 . ]" 1
120 1 17 ASN H 1 18 GLY H 2.900 . 5.300 3.525 2.000 4.522 . 0 0 "[ . 1 . ]" 1
121 1 17 ASN HA 1 18 GLY H 2.400 . 3.600 2.955 2.321 3.672 0.072 17 0 "[ . 1 . ]" 1
122 1 17 ASN QB 1 18 GLY H 2.900 . 7.300 2.899 2.074 4.140 . 0 0 "[ . 1 . ]" 1
123 1 17 ASN QD 1 18 GLY HA2 2.900 . 7.000 5.562 3.939 6.277 . 0 0 "[ . 1 . ]" 1
124 1 18 GLY QA 1 19 LEU H 2.900 . 6.300 2.448 2.296 2.729 . 0 0 "[ . 1 . ]" 1
125 1 19 LEU H 1 19 LEU QB 2.900 . 6.300 2.655 2.257 3.387 . 0 0 "[ . 1 . ]" 1
126 1 19 LEU HA 1 20 CYS H 2.400 . 3.600 2.526 2.137 2.898 . 0 0 "[ . 1 . ]" 1
127 1 20 CYS H 1 20 CYS QB 2.900 . 6.300 2.374 2.289 2.441 . 0 0 "[ . 1 . ]" 1
128 1 20 CYS H 1 21 CYS H 2.900 . 6.300 4.578 4.548 4.643 . 0 0 "[ . 1 . ]" 1
129 1 20 CYS HA 1 21 CYS H 2.400 . 3.600 2.338 2.260 2.440 . 0 0 "[ . 1 . ]" 1
130 1 20 CYS HA 1 22 SER H 2.900 . 5.300 4.209 3.892 4.384 . 0 0 "[ . 1 . ]" 1
131 1 20 CYS HB3 1 22 SER H 2.900 . 5.300 2.788 2.301 3.046 . 0 0 "[ . 1 . ]" 1
132 1 20 CYS QB 1 22 SER H 2.900 . 6.300 2.708 2.264 2.963 . 0 0 "[ . 1 . ]" 1
133 1 20 CYS QB 1 23 GLY H 2.900 . 6.300 2.637 2.309 2.920 . 0 0 "[ . 1 . ]" 1
134 1 20 CYS QB 1 24 ALA H 2.900 . 6.300 3.588 3.129 4.071 . 0 0 "[ . 1 . ]" 1
135 1 20 CYS QB 1 29 CYS QB 2.900 . 8.000 2.173 2.101 2.551 . 0 0 "[ . 1 . ]" 1
136 1 21 CYS H 1 21 CYS QB 2.400 . 4.600 2.432 2.211 2.710 . 0 0 "[ . 1 . ]" 1
137 1 21 CYS HA 1 21 CYS HB2 2.900 . 5.000 3.047 3.011 3.071 . 0 0 "[ . 1 . ]" 1
138 1 21 CYS HA 1 21 CYS HB3 2.400 . 3.300 2.604 2.431 2.776 . 0 0 "[ . 1 . ]" 1
139 1 21 CYS H 1 22 SER H 2.900 . 5.300 2.723 2.593 2.837 . 0 0 "[ . 1 . ]" 1
140 1 21 CYS QB 1 22 SER H 2.900 . 6.300 2.898 2.698 3.348 . 0 0 "[ . 1 . ]" 1
141 1 21 CYS H 1 23 GLY H 2.900 . 6.300 3.929 3.777 4.061 . 0 0 "[ . 1 . ]" 1
142 1 21 CYS H 1 29 CYS HB3 2.900 . 6.300 4.404 4.006 5.329 . 0 0 "[ . 1 . ]" 1
143 1 22 SER H 1 22 SER HB3 2.400 . 3.600 2.874 2.756 2.957 . 0 0 "[ . 1 . ]" 1
144 1 22 SER H 1 22 SER HB2 2.900 . 5.300 3.530 3.434 3.584 . 0 0 "[ . 1 . ]" 1
145 1 22 SER HA 1 22 SER QB 2.400 . 4.300 2.208 2.187 2.253 . 0 0 "[ . 1 . ]" 1
146 1 22 SER HA 1 23 GLY H 2.400 . 3.600 3.318 3.216 3.532 . 0 0 "[ . 1 . ]" 1
147 1 22 SER HB2 1 23 GLY H 2.900 . 5.300 4.378 3.998 4.535 . 0 0 "[ . 1 . ]" 1
148 1 23 GLY H 1 23 GLY QA 2.400 . 4.600 2.167 2.117 2.276 . 0 0 "[ . 1 . ]" 1
149 1 23 GLY QA 1 24 ALA H 2.900 . 6.300 2.549 2.444 2.829 . 0 0 "[ . 1 . ]" 1
150 1 23 GLY QA 1 31 ASP HA 2.900 . 6.000 4.291 3.716 5.104 . 0 0 "[ . 1 . ]" 1
151 1 24 ALA H 1 25 CYS H 2.900 . 6.300 4.657 4.556 4.725 . 0 0 "[ . 1 . ]" 1
152 1 24 ALA HA 1 25 CYS H 2.400 . 3.600 2.331 2.160 2.498 . 0 0 "[ . 1 . ]" 1
153 1 24 ALA MB 1 25 CYS H 2.400 . 4.600 2.710 2.508 3.148 . 0 0 "[ . 1 . ]" 1
154 1 24 ALA H 1 30 ALA H 2.900 . 6.300 3.764 3.333 3.939 . 0 0 "[ . 1 . ]" 1
155 1 24 ALA HA 1 30 ALA MB 2.900 . 7.000 5.276 4.659 5.713 . 0 0 "[ . 1 . ]" 1
156 1 24 ALA MB 1 32 LEU MD1 2.900 . 7.000 2.830 2.099 4.439 . 0 0 "[ . 1 . ]" 1
157 1 25 CYS H 1 25 CYS QB 2.400 . 4.600 2.477 2.288 2.617 . 0 0 "[ . 1 . ]" 1
158 1 25 CYS H 1 26 VAL QG 2.900 . 9.700 4.316 3.917 4.920 . 0 0 "[ . 1 . ]" 1
159 1 25 CYS HA 1 26 VAL H 2.400 . 3.600 2.277 2.235 2.380 . 0 0 "[ . 1 . ]" 1
160 1 25 CYS QB 1 26 VAL H 2.900 . 7.300 3.846 3.527 3.970 . 0 0 "[ . 1 . ]" 1
161 1 26 VAL H 1 26 VAL HB 2.900 . 5.300 3.386 3.207 3.595 . 0 0 "[ . 1 . ]" 1
162 1 26 VAL HA 1 26 VAL HB 2.400 . 3.300 2.438 2.381 2.487 . 0 0 "[ . 1 . ]" 1
163 1 26 VAL HA 1 27 GLY H 2.400 . 3.600 2.872 2.475 3.468 . 0 0 "[ . 1 . ]" 1
164 1 26 VAL H 1 27 GLY H 2.900 . 5.300 2.823 2.293 3.758 . 0 0 "[ . 1 . ]" 1
165 1 26 VAL HB 1 27 GLY H 2.900 . 6.300 4.399 3.771 4.689 . 0 0 "[ . 1 . ]" 1
166 1 26 VAL QG 1 27 GLY H 2.900 . 8.700 3.133 1.689 3.711 0.111 2 0 "[ . 1 . ]" 1
167 1 26 VAL H 1 28 VAL H 2.900 . 5.300 2.846 2.276 3.150 . 0 0 "[ . 1 . ]" 1
168 1 26 VAL H 1 28 VAL MG2 2.900 . 7.300 3.766 3.514 4.377 . 0 0 "[ . 1 . ]" 1
169 1 26 VAL HB 1 28 VAL H 2.900 . 6.300 5.090 4.585 5.515 . 0 0 "[ . 1 . ]" 1
170 1 26 VAL QG 1 28 VAL H 2.900 . 8.700 2.760 2.269 3.253 . 0 0 "[ . 1 . ]" 1
171 1 26 VAL H 1 29 CYS HA 2.900 . 6.300 3.433 2.955 3.912 . 0 0 "[ . 1 . ]" 1
172 1 26 VAL QG 1 30 ALA H 2.900 . 9.700 3.878 3.315 4.398 . 0 0 "[ . 1 . ]" 1
173 1 27 GLY H 1 28 VAL H 2.900 . 5.300 3.200 2.581 3.535 . 0 0 "[ . 1 . ]" 1
174 1 27 GLY QA 1 28 VAL H 2.900 . 6.300 2.639 2.461 2.982 . 0 0 "[ . 1 . ]" 1
175 1 28 VAL H 1 28 VAL HB 2.900 . 6.300 3.750 3.657 3.904 . 0 0 "[ . 1 . ]" 1
176 1 28 VAL H 1 28 VAL MG2 2.400 . 4.600 2.151 1.926 2.573 . 0 0 "[ . 1 . ]" 1
177 1 28 VAL H 1 28 VAL MG1 2.900 . 7.300 3.058 2.667 3.515 . 0 0 "[ . 1 . ]" 1
178 1 28 VAL HA 1 28 VAL HB 2.400 . 3.300 2.529 2.462 2.585 . 0 0 "[ . 1 . ]" 1
179 1 28 VAL HA 1 28 VAL MG2 2.900 . 6.000 3.267 3.251 3.290 . 0 0 "[ . 1 . ]" 1
180 1 28 VAL HA 1 28 VAL MG1 2.400 . 4.300 2.278 2.231 2.322 . 0 0 "[ . 1 . ]" 1
181 1 28 VAL HA 1 29 CYS H 2.400 . 3.600 2.373 2.293 2.425 . 0 0 "[ . 1 . ]" 1
182 1 28 VAL HB 1 29 CYS H 2.400 . 3.600 2.574 2.427 2.681 . 0 0 "[ . 1 . ]" 1
183 1 28 VAL H 1 29 CYS H 2.900 . 6.300 4.360 4.032 4.525 . 0 0 "[ . 1 . ]" 1
184 1 28 VAL MG2 1 29 CYS H 2.900 . 6.300 3.691 3.552 3.850 . 0 0 "[ . 1 . ]" 1
185 1 28 VAL MG1 1 29 CYS H 2.900 . 6.300 3.635 3.534 3.779 . 0 0 "[ . 1 . ]" 1
186 1 28 VAL MG2 1 30 ALA HA 2.900 . 7.000 4.392 4.071 5.057 . 0 0 "[ . 1 . ]" 1
187 1 28 VAL MG2 1 30 ALA MB 2.900 . 7.000 2.825 2.346 3.459 . 0 0 "[ . 1 . ]" 1
188 1 29 CYS H 1 29 CYS QB 2.900 . 6.300 2.322 2.255 2.393 . 0 0 "[ . 1 . ]" 1
189 1 29 CYS HA 1 29 CYS HB3 2.400 . 3.300 2.611 2.557 2.770 . 0 0 "[ . 1 . ]" 1
190 1 29 CYS HA 1 29 CYS HB2 2.900 . 5.000 3.065 2.996 3.084 . 0 0 "[ . 1 . ]" 1
191 1 29 CYS HA 1 30 ALA H 2.400 . 3.600 2.249 2.168 2.331 . 0 0 "[ . 1 . ]" 1
192 1 29 CYS HA 1 30 ALA MB 2.900 . 7.000 3.951 3.837 4.034 . 0 0 "[ . 1 . ]" 1
193 1 30 ALA HA 1 31 ASP H 2.400 . 3.600 3.073 2.792 3.244 . 0 0 "[ . 1 . ]" 1
194 1 30 ALA MB 1 32 LEU MD1 2.900 . 8.000 4.450 3.206 5.414 . 0 0 "[ . 1 . ]" 1
195 1 31 ASP H 1 31 ASP QB 2.900 . 6.300 3.301 2.916 3.438 . 0 0 "[ . 1 . ]" 1
196 1 31 ASP H 1 32 LEU H 2.900 . 5.300 4.099 3.977 4.362 . 0 0 "[ . 1 . ]" 1
197 1 31 ASP HA 1 32 LEU H 2.400 . 3.600 2.672 2.512 2.915 . 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 22
_Distance_constraint_stats_list.Viol_count 37
_Distance_constraint_stats_list.Viol_total 38.268
_Distance_constraint_stats_list.Viol_max 0.225
_Distance_constraint_stats_list.Viol_rms 0.0239
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0054
_Distance_constraint_stats_list.Viol_average_violations_only 0.0575
_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 4 ILE 0.089 0.089 4 0 "[ . 1 . ]"
1 5 LYS 0.021 0.015 2 0 "[ . 1 . ]"
1 7 TYR 0.000 0.000 . 0 "[ . 1 . ]"
1 8 GLY 0.021 0.015 2 0 "[ . 1 . ]"
1 10 CYS 0.317 0.077 2 0 "[ . 1 . ]"
1 19 LEU 0.000 0.000 . 0 "[ . 1 . ]"
1 20 CYS 0.009 0.009 14 0 "[ . 1 . ]"
1 21 CYS 0.089 0.089 4 0 "[ . 1 . ]"
1 23 GLY 0.009 0.009 14 0 "[ . 1 . ]"
1 24 ALA 0.758 0.104 9 0 "[ . 1 . ]"
1 26 VAL 0.931 0.225 9 0 "[ . 1 . ]"
1 27 GLY 0.317 0.077 2 0 "[ . 1 . ]"
1 28 VAL 0.931 0.225 9 0 "[ . 1 . ]"
1 29 CYS 0.000 0.000 . 0 "[ . 1 . ]"
1 30 ALA 0.758 0.104 9 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 4 ILE H 1 19 LEU O 1.500 . 2.300 1.849 1.680 2.133 . 0 0 "[ . 1 . ]" 2
2 1 4 ILE N 1 19 LEU O 2.500 2.500 3.300 2.784 2.672 2.961 . 0 0 "[ . 1 . ]" 2
3 1 7 TYR H 1 29 CYS O 1.500 . 2.300 1.927 1.741 2.240 . 0 0 "[ . 1 . ]" 2
4 1 7 TYR N 1 29 CYS O 2.500 2.500 3.300 2.867 2.728 3.144 . 0 0 "[ . 1 . ]" 2
5 1 5 LYS O 1 8 GLY H 1.500 . 2.300 2.043 1.895 2.315 0.015 2 0 "[ . 1 . ]" 2
6 1 5 LYS O 1 8 GLY N 2.500 2.500 3.300 2.918 2.809 3.083 . 0 0 "[ . 1 . ]" 2
7 1 10 CYS H 1 27 GLY O 1.500 . 2.300 1.989 1.719 2.377 0.077 2 0 "[ . 1 . ]" 2
8 1 10 CYS N 1 27 GLY O 2.500 2.500 3.300 2.951 2.722 3.306 0.006 17 0 "[ . 1 . ]" 2
9 1 4 ILE O 1 21 CYS H 1.500 . 2.300 1.988 1.777 2.389 0.089 4 0 "[ . 1 . ]" 2
10 1 4 ILE O 1 21 CYS N 2.500 2.500 3.300 2.942 2.760 3.280 . 0 0 "[ . 1 . ]" 2
11 1 20 CYS O 1 23 GLY H 1.500 . 2.300 2.010 1.846 2.309 0.009 14 0 "[ . 1 . ]" 2
12 1 20 CYS O 1 23 GLY N 2.500 2.500 3.300 2.941 2.789 3.129 . 0 0 "[ . 1 . ]" 2
13 1 24 ALA H 1 30 ALA O 2.000 . 2.800 2.826 2.598 2.904 0.104 9 0 "[ . 1 . ]" 2
14 1 24 ALA N 1 30 ALA O 3.000 3.000 3.800 3.524 3.355 3.644 . 0 0 "[ . 1 . ]" 2
15 1 26 VAL H 1 28 VAL O 1.500 . 2.300 1.797 1.661 2.324 0.024 17 0 "[ . 1 . ]" 2
16 1 26 VAL N 1 28 VAL O 2.500 2.500 3.300 2.759 2.673 2.978 . 0 0 "[ . 1 . ]" 2
17 1 26 VAL O 1 28 VAL H 1.600 . 2.400 2.372 2.052 2.625 0.225 9 0 "[ . 1 . ]" 2
18 1 26 VAL O 1 28 VAL N 2.600 2.600 3.400 3.103 2.926 3.232 . 0 0 "[ . 1 . ]" 2
19 1 8 GLY O 1 29 CYS H 1.500 . 2.300 1.790 1.719 1.887 . 0 0 "[ . 1 . ]" 2
20 1 8 GLY O 1 29 CYS N 2.500 2.500 3.300 2.763 2.703 2.842 . 0 0 "[ . 1 . ]" 2
21 1 24 ALA O 1 30 ALA H 1.500 . 2.300 1.823 1.710 1.978 . 0 0 "[ . 1 . ]" 2
22 1 24 ALA O 1 30 ALA N 2.500 2.500 3.300 2.816 2.722 2.959 . 0 0 "[ . 1 . ]" 2
stop_
save_
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