NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
398854 |
1tt3   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1tt3
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 314
_Distance_constraint_stats_list.Viol_count 446
_Distance_constraint_stats_list.Viol_total 257.241
_Distance_constraint_stats_list.Viol_max 0.156
_Distance_constraint_stats_list.Viol_rms 0.0084
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0017
_Distance_constraint_stats_list.Viol_average_violations_only 0.0262
_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 1.277 0.114 11 0 "[ . 1 . 2 ]"
1 2 LYS 1.773 0.156 15 0 "[ . 1 . 2 ]"
1 3 GLY 0.201 0.036 6 0 "[ . 1 . 2 ]"
1 4 LYS 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 5 GLY 0.525 0.064 11 0 "[ . 1 . 2 ]"
1 6 ALA 1.162 0.090 12 0 "[ . 1 . 2 ]"
1 7 LYS 0.444 0.090 12 0 "[ . 1 . 2 ]"
1 8 CYS 0.740 0.075 11 0 "[ . 1 . 2 ]"
1 9 SER 1.113 0.079 13 0 "[ . 1 . 2 ]"
1 10 LYS 0.301 0.061 18 0 "[ . 1 . 2 ]"
1 11 LEU 0.167 0.061 18 0 "[ . 1 . 2 ]"
1 12 MET 1.557 0.086 14 0 "[ . 1 . 2 ]"
1 13 TYR 1.296 0.061 14 0 "[ . 1 . 2 ]"
1 14 ASP 1.295 0.069 8 0 "[ . 1 . 2 ]"
1 15 CYS 0.598 0.069 8 0 "[ . 1 . 2 ]"
1 16 CYS 2.703 0.156 15 0 "[ . 1 . 2 ]"
1 17 THR 0.940 0.102 3 0 "[ . 1 . 2 ]"
1 18 GLY 0.350 0.102 3 0 "[ . 1 . 2 ]"
1 19 SER 0.320 0.045 1 0 "[ . 1 . 2 ]"
1 20 CYS 0.731 0.086 14 0 "[ . 1 . 2 ]"
1 21 ARG 0.593 0.056 13 0 "[ . 1 . 2 ]"
1 22 SER 0.619 0.056 13 0 "[ . 1 . 2 ]"
1 23 GLY 0.473 0.034 12 0 "[ . 1 . 2 ]"
1 24 LYS 1.503 0.075 11 0 "[ . 1 . 2 ]"
1 25 CYS 1.004 0.072 4 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 CYS HA 1 1 CYS HB2 0.000 . 2.700 2.466 2.365 2.592 . 0 0 "[ . 1 . 2 ]" 1
2 1 1 CYS HA 1 1 CYS HB3 0.000 . 2.700 2.469 2.347 2.565 . 0 0 "[ . 1 . 2 ]" 1
3 1 1 CYS HA 1 14 ASP HB2 0.000 . 5.000 4.238 3.664 4.702 . 0 0 "[ . 1 . 2 ]" 1
4 1 1 CYS HA 1 14 ASP HB3 0.000 . 5.000 2.923 2.058 4.335 . 0 0 "[ . 1 . 2 ]" 1
5 1 2 LYS H 1 15 CYS HA 0.000 . 2.700 2.207 1.765 2.536 . 0 0 "[ . 1 . 2 ]" 1
6 1 2 LYS H 1 14 ASP HA 0.000 . 5.000 4.534 4.111 5.008 0.008 20 0 "[ . 1 . 2 ]" 1
7 1 1 CYS HA 1 2 LYS H 0.000 . 2.700 2.636 2.415 2.718 0.018 15 0 "[ . 1 . 2 ]" 1
8 1 2 LYS H 1 16 CYS HA 0.000 . 5.000 4.168 3.808 4.686 . 0 0 "[ . 1 . 2 ]" 1
9 1 1 CYS HB2 1 2 LYS H 0.000 . 5.000 2.120 1.970 2.571 . 0 0 "[ . 1 . 2 ]" 1
10 1 1 CYS HB3 1 2 LYS H 0.000 . 5.000 3.608 3.510 3.940 . 0 0 "[ . 1 . 2 ]" 1
11 1 2 LYS H 1 2 LYS HD3 0.000 . 6.000 4.762 3.236 5.897 . 0 0 "[ . 1 . 2 ]" 1
12 1 2 LYS H 1 2 LYS HD2 0.000 . 6.000 4.351 2.296 5.910 . 0 0 "[ . 1 . 2 ]" 1
13 1 2 LYS H 1 2 LYS HG2 0.000 . 5.000 3.871 2.549 4.965 . 0 0 "[ . 1 . 2 ]" 1
14 1 2 LYS H 1 2 LYS HG3 0.000 . 5.000 4.058 3.287 4.584 . 0 0 "[ . 1 . 2 ]" 1
15 1 2 LYS H 1 14 ASP HB3 0.000 . 5.000 3.979 3.477 4.613 . 0 0 "[ . 1 . 2 ]" 1
16 1 2 LYS H 1 14 ASP HB2 0.000 . 6.000 5.372 4.848 5.763 . 0 0 "[ . 1 . 2 ]" 1
17 1 2 LYS H 1 15 CYS HB2 0.000 . 6.000 5.084 4.620 5.400 . 0 0 "[ . 1 . 2 ]" 1
18 1 2 LYS H 1 15 CYS H 0.000 . 6.000 4.213 3.631 4.598 . 0 0 "[ . 1 . 2 ]" 1
19 1 2 LYS H 1 3 GLY H 0.000 . 5.000 4.429 4.329 4.503 . 0 0 "[ . 1 . 2 ]" 1
20 1 2 LYS H 1 17 THR H 0.000 . 6.000 4.750 4.174 5.112 . 0 0 "[ . 1 . 2 ]" 1
21 1 2 LYS HA 1 6 ALA MB 0.000 . 6.500 3.565 3.300 3.874 . 0 0 "[ . 1 . 2 ]" 1
22 1 2 LYS H 1 3 GLY QA 0.000 . 6.000 4.656 4.473 4.840 . 0 0 "[ . 1 . 2 ]" 1
23 1 2 LYS HA 1 3 GLY H 0.000 . 2.700 2.348 2.212 2.663 . 0 0 "[ . 1 . 2 ]" 1
24 1 3 GLY H 1 3 GLY HA3 0.000 . 2.700 2.366 2.342 2.411 . 0 0 "[ . 1 . 2 ]" 1
25 1 3 GLY H 1 15 CYS HA 0.000 . 6.000 5.130 4.757 5.443 . 0 0 "[ . 1 . 2 ]" 1
26 1 2 LYS QB 1 3 GLY H 0.000 . 4.500 2.711 1.951 3.175 . 0 0 "[ . 1 . 2 ]" 1
27 1 2 LYS HG3 1 3 GLY H 0.000 . 5.000 4.558 3.285 5.036 0.036 6 0 "[ . 1 . 2 ]" 1
28 1 2 LYS HG2 1 3 GLY H 0.000 . 5.000 4.508 3.361 5.007 0.007 20 0 "[ . 1 . 2 ]" 1
29 1 3 GLY H 1 6 ALA H 0.000 . 6.000 4.483 4.102 5.074 . 0 0 "[ . 1 . 2 ]" 1
30 1 3 GLY H 1 6 ALA MB 0.000 . 5.000 2.736 2.290 3.564 . 0 0 "[ . 1 . 2 ]" 1
31 1 2 LYS QD 1 3 GLY H 0.000 . 6.000 4.133 2.873 5.305 . 0 0 "[ . 1 . 2 ]" 1
32 1 3 GLY HA3 1 4 LYS H 0.000 . 3.500 2.691 2.542 2.813 . 0 0 "[ . 1 . 2 ]" 1
33 1 3 GLY HA2 1 4 LYS H 0.000 . 3.500 2.526 2.409 2.668 . 0 0 "[ . 1 . 2 ]" 1
34 1 4 LYS H 1 4 LYS QD 0.000 . 4.500 3.032 1.842 4.111 . 0 0 "[ . 1 . 2 ]" 1
35 1 3 GLY H 1 4 LYS H 0.000 . 5.000 4.618 4.528 4.676 . 0 0 "[ . 1 . 2 ]" 1
36 1 4 LYS H 1 25 CYS HB3 0.000 . 6.000 4.305 3.704 4.747 . 0 0 "[ . 1 . 2 ]" 1
37 1 4 LYS H 1 25 CYS HB2 0.000 . 6.000 4.855 4.507 5.046 . 0 0 "[ . 1 . 2 ]" 1
38 1 4 LYS H 1 17 THR HG1 0.000 . 7.500 2.368 1.885 3.254 . 0 0 "[ . 1 . 2 ]" 1
39 1 4 LYS HA 1 17 THR HG1 0.000 . 6.500 3.473 1.832 4.496 . 0 0 "[ . 1 . 2 ]" 1
40 1 4 LYS HA 1 25 CYS HB3 0.000 . 3.500 2.152 1.785 2.946 . 0 0 "[ . 1 . 2 ]" 1
41 1 4 LYS HA 1 25 CYS HB2 0.000 . 3.500 2.863 2.490 3.268 . 0 0 "[ . 1 . 2 ]" 1
42 1 4 LYS HA 1 5 GLY QA 0.000 . 6.000 3.995 3.961 4.027 . 0 0 "[ . 1 . 2 ]" 1
43 1 4 LYS HA 1 5 GLY H 0.000 . 2.700 2.208 2.175 2.246 . 0 0 "[ . 1 . 2 ]" 1
44 1 5 GLY H 1 24 LYS HA 0.000 . 5.000 4.947 4.528 5.042 0.042 17 0 "[ . 1 . 2 ]" 1
45 1 5 GLY H 1 25 CYS HA 0.000 . 6.000 4.064 3.755 4.503 . 0 0 "[ . 1 . 2 ]" 1
46 1 5 GLY H 1 25 CYS HB2 0.000 . 5.000 2.439 1.966 2.996 . 0 0 "[ . 1 . 2 ]" 1
47 1 5 GLY H 1 25 CYS HB3 0.000 . 5.000 2.936 2.431 3.612 . 0 0 "[ . 1 . 2 ]" 1
48 1 4 LYS QB 1 5 GLY H 0.000 . 6.000 3.350 2.960 3.908 . 0 0 "[ . 1 . 2 ]" 1
49 1 4 LYS QD 1 5 GLY H 0.000 . 6.000 4.541 3.123 5.364 . 0 0 "[ . 1 . 2 ]" 1
50 1 4 LYS HG3 1 5 GLY H 0.000 . 6.000 4.456 2.689 5.262 . 0 0 "[ . 1 . 2 ]" 1
51 1 4 LYS HG2 1 5 GLY H 0.000 . 6.000 4.440 2.606 5.643 . 0 0 "[ . 1 . 2 ]" 1
52 1 5 GLY H 1 25 CYS H 0.000 . 3.500 3.323 2.812 3.514 0.014 6 0 "[ . 1 . 2 ]" 1
53 1 4 LYS H 1 5 GLY H 0.000 . 5.000 4.585 4.372 4.661 . 0 0 "[ . 1 . 2 ]" 1
54 1 5 GLY H 1 6 ALA H 0.000 . 3.500 2.575 2.198 2.758 . 0 0 "[ . 1 . 2 ]" 1
55 1 5 GLY HA2 1 24 LYS HG3 0.000 . 6.000 4.249 2.703 4.914 . 0 0 "[ . 1 . 2 ]" 1
56 1 5 GLY HA3 1 24 LYS HG3 0.000 . 6.000 5.421 3.988 6.037 0.037 6 0 "[ . 1 . 2 ]" 1
57 1 5 GLY HA3 1 24 LYS HG2 0.000 . 6.000 4.874 4.070 6.064 0.064 11 0 "[ . 1 . 2 ]" 1
58 1 5 GLY HA2 1 24 LYS HG2 0.000 . 6.000 3.691 2.951 4.671 . 0 0 "[ . 1 . 2 ]" 1
59 1 5 GLY HA3 1 24 LYS HB3 0.000 . 8.000 4.386 3.425 5.731 . 0 0 "[ . 1 . 2 ]" 1
60 1 5 GLY HA2 1 24 LYS HB3 0.000 . 8.000 2.758 1.904 4.305 . 0 0 "[ . 1 . 2 ]" 1
61 1 5 GLY HA3 1 24 LYS HB2 0.000 . 7.000 5.796 4.273 6.691 . 0 0 "[ . 1 . 2 ]" 1
62 1 5 GLY HA2 1 24 LYS HB2 0.000 . 7.000 4.150 2.915 5.107 . 0 0 "[ . 1 . 2 ]" 1
63 1 5 GLY HA2 1 6 ALA H 0.000 . 3.500 3.468 3.384 3.522 0.022 16 0 "[ . 1 . 2 ]" 1
64 1 5 GLY HA3 1 6 ALA H 0.000 . 3.500 3.093 2.995 3.267 . 0 0 "[ . 1 . 2 ]" 1
65 1 4 LYS HA 1 6 ALA H 0.000 . 5.000 3.486 3.354 3.813 . 0 0 "[ . 1 . 2 ]" 1
66 1 6 ALA H 1 24 LYS HA 0.000 . 6.000 5.054 4.636 5.251 . 0 0 "[ . 1 . 2 ]" 1
67 1 6 ALA H 1 25 CYS HA 0.000 . 6.000 5.132 4.809 5.339 . 0 0 "[ . 1 . 2 ]" 1
68 1 2 LYS HA 1 6 ALA H 0.000 . 6.000 6.014 5.727 6.078 0.078 11 0 "[ . 1 . 2 ]" 1
69 1 6 ALA H 1 25 CYS HB2 0.000 . 5.000 2.278 1.980 2.569 . 0 0 "[ . 1 . 2 ]" 1
70 1 6 ALA H 1 25 CYS HB3 0.000 . 5.000 3.666 3.351 3.999 . 0 0 "[ . 1 . 2 ]" 1
71 1 4 LYS QB 1 6 ALA H 0.000 . 7.000 4.737 4.462 5.117 . 0 0 "[ . 1 . 2 ]" 1
72 1 4 LYS QD 1 6 ALA H 0.000 . 7.000 5.444 4.176 6.282 . 0 0 "[ . 1 . 2 ]" 1
73 1 4 LYS QG 1 6 ALA H 0.000 . 7.000 4.936 4.457 5.588 . 0 0 "[ . 1 . 2 ]" 1
74 1 4 LYS H 1 6 ALA H 0.000 . 5.000 4.601 4.293 4.964 . 0 0 "[ . 1 . 2 ]" 1
75 1 2 LYS QB 1 6 ALA H 0.000 . 6.000 3.856 3.520 4.271 . 0 0 "[ . 1 . 2 ]" 1
76 1 7 LYS H 1 24 LYS HA 0.000 . 5.000 4.698 4.220 5.029 0.029 18 0 "[ . 1 . 2 ]" 1
77 1 6 ALA HA 1 7 LYS H 0.000 . 2.700 2.604 2.322 2.790 0.090 12 0 "[ . 1 . 2 ]" 1
78 1 7 LYS H 1 7 LYS QB 0.000 . 3.700 2.493 2.340 2.684 . 0 0 "[ . 1 . 2 ]" 1
79 1 7 LYS H 1 7 LYS QD 0.000 . 4.500 2.610 1.771 4.094 . 0 0 "[ . 1 . 2 ]" 1
80 1 7 LYS H 1 7 LYS QG 0.000 . 3.700 2.507 2.045 3.184 . 0 0 "[ . 1 . 2 ]" 1
81 1 6 ALA H 1 7 LYS H 0.000 . 5.000 4.505 4.368 4.617 . 0 0 "[ . 1 . 2 ]" 1
82 1 7 LYS H 1 8 CYS H 0.000 . 5.000 4.668 4.608 4.701 . 0 0 "[ . 1 . 2 ]" 1
83 1 7 LYS HA 1 24 LYS QG 0.000 . 6.000 3.717 3.016 5.427 . 0 0 "[ . 1 . 2 ]" 1
84 1 7 LYS HA 1 24 LYS QD 0.000 . 7.000 4.347 2.549 5.852 . 0 0 "[ . 1 . 2 ]" 1
85 1 6 ALA HA 1 7 LYS HA 0.000 . 7.000 4.385 4.372 4.399 . 0 0 "[ . 1 . 2 ]" 1
86 1 8 CYS H 1 24 LYS HA 0.000 . 3.500 3.356 2.624 3.544 0.044 4 0 "[ . 1 . 2 ]" 1
87 1 7 LYS HA 1 8 CYS H 0.000 . 2.700 2.291 2.228 2.397 . 0 0 "[ . 1 . 2 ]" 1
88 1 8 CYS H 1 23 GLY HA3 0.000 . 6.000 4.893 4.437 5.164 . 0 0 "[ . 1 . 2 ]" 1
89 1 8 CYS H 1 23 GLY HA2 0.000 . 6.000 3.935 3.339 4.415 . 0 0 "[ . 1 . 2 ]" 1
90 1 7 LYS QB 1 8 CYS H 0.000 . 4.500 2.879 2.556 3.218 . 0 0 "[ . 1 . 2 ]" 1
91 1 7 LYS QD 1 8 CYS H 0.000 . 6.000 4.405 2.967 5.218 . 0 0 "[ . 1 . 2 ]" 1
92 1 7 LYS QG 1 8 CYS H 0.000 . 6.000 3.990 3.609 4.244 . 0 0 "[ . 1 . 2 ]" 1
93 1 8 CYS H 1 24 LYS QB 0.000 . 7.000 5.357 4.390 5.531 . 0 0 "[ . 1 . 2 ]" 1
94 1 8 CYS H 1 24 LYS QD 0.000 . 7.000 5.360 3.852 6.320 . 0 0 "[ . 1 . 2 ]" 1
95 1 8 CYS H 1 24 LYS QG 0.000 . 7.000 4.895 4.210 5.524 . 0 0 "[ . 1 . 2 ]" 1
96 1 8 CYS H 1 24 LYS H 0.000 . 5.000 4.973 4.570 5.075 0.075 11 0 "[ . 1 . 2 ]" 1
97 1 8 CYS HA 1 8 CYS HB2 0.000 . 2.700 2.444 2.292 2.556 . 0 0 "[ . 1 . 2 ]" 1
98 1 8 CYS HA 1 8 CYS HB3 0.000 . 2.700 2.490 2.381 2.684 . 0 0 "[ . 1 . 2 ]" 1
99 1 8 CYS HA 1 25 CYS HB3 0.000 . 6.000 5.422 4.833 6.001 0.001 22 0 "[ . 1 . 2 ]" 1
100 1 8 CYS HA 1 25 CYS HB2 0.000 . 6.000 4.998 4.349 5.617 . 0 0 "[ . 1 . 2 ]" 1
101 1 8 CYS HA 1 20 CYS QB 0.000 . 7.000 4.050 3.654 4.247 . 0 0 "[ . 1 . 2 ]" 1
102 1 8 CYS HA 1 9 SER HB3 0.000 . 6.000 5.048 4.459 5.558 . 0 0 "[ . 1 . 2 ]" 1
103 1 8 CYS HA 1 9 SER HB2 0.000 . 6.000 4.723 3.946 5.672 . 0 0 "[ . 1 . 2 ]" 1
104 1 8 CYS HA 1 9 SER H 0.000 . 2.700 2.524 2.277 2.722 0.022 1 0 "[ . 1 . 2 ]" 1
105 1 9 SER H 1 13 TYR HA 0.000 . 7.000 3.232 3.054 3.531 . 0 0 "[ . 1 . 2 ]" 1
106 1 9 SER H 1 13 TYR HB2 0.000 . 6.000 6.027 6.005 6.061 0.061 14 0 "[ . 1 . 2 ]" 1
107 1 9 SER H 1 10 LYS QB 0.000 . 7.000 5.684 5.224 6.205 . 0 0 "[ . 1 . 2 ]" 1
108 1 9 SER H 1 10 LYS QG 0.000 . 7.000 5.325 4.429 6.041 . 0 0 "[ . 1 . 2 ]" 1
109 1 9 SER H 1 9 SER HB3 0.000 . 3.500 3.282 2.653 3.579 0.079 13 0 "[ . 1 . 2 ]" 1
110 1 9 SER H 1 9 SER HB2 0.000 . 3.500 3.154 2.548 3.543 0.043 4 0 "[ . 1 . 2 ]" 1
111 1 8 CYS HB2 1 9 SER H 0.000 . 5.000 2.376 1.992 3.101 . 0 0 "[ . 1 . 2 ]" 1
112 1 8 CYS HB3 1 9 SER H 0.000 . 5.000 3.751 3.493 4.271 . 0 0 "[ . 1 . 2 ]" 1
113 1 9 SER H 1 12 MET QB 0.000 . 7.000 4.379 3.618 4.914 . 0 0 "[ . 1 . 2 ]" 1
114 1 9 SER H 1 12 MET QG 0.000 . 8.000 6.316 4.954 6.962 . 0 0 "[ . 1 . 2 ]" 1
115 1 9 SER H 1 14 ASP QB 0.000 . 8.000 3.885 2.838 4.854 . 0 0 "[ . 1 . 2 ]" 1
116 1 8 CYS H 1 9 SER H 0.000 . 5.000 4.457 4.377 4.566 . 0 0 "[ . 1 . 2 ]" 1
117 1 9 SER H 1 12 MET H 0.000 . 6.000 4.664 4.222 5.172 . 0 0 "[ . 1 . 2 ]" 1
118 1 9 SER H 1 10 LYS H 0.000 . 5.000 4.014 3.526 4.441 . 0 0 "[ . 1 . 2 ]" 1
119 1 9 SER HA 1 10 LYS HA 0.000 . 7.000 4.518 4.444 4.607 . 0 0 "[ . 1 . 2 ]" 1
120 1 9 SER HA 1 10 LYS H 0.000 . 3.500 2.229 2.187 2.318 . 0 0 "[ . 1 . 2 ]" 1
121 1 8 CYS HA 1 10 LYS H 0.000 . 6.000 5.893 5.559 6.040 0.040 12 0 "[ . 1 . 2 ]" 1
122 1 9 SER HB2 1 10 LYS H 0.000 . 5.000 4.268 3.664 4.695 . 0 0 "[ . 1 . 2 ]" 1
123 1 9 SER HB3 1 10 LYS H 0.000 . 5.000 4.164 3.750 4.468 . 0 0 "[ . 1 . 2 ]" 1
124 1 10 LYS H 1 10 LYS QB 0.000 . 3.700 2.524 2.182 2.825 . 0 0 "[ . 1 . 2 ]" 1
125 1 10 LYS H 1 10 LYS QG 0.000 . 3.500 2.212 1.773 2.835 . 0 0 "[ . 1 . 2 ]" 1
126 1 10 LYS HA 1 10 LYS QD 0.000 . 5.000 3.816 2.545 4.404 . 0 0 "[ . 1 . 2 ]" 1
127 1 10 LYS HA 1 20 CYS HB3 0.000 . 5.000 2.883 2.392 3.493 . 0 0 "[ . 1 . 2 ]" 1
128 1 10 LYS HA 1 20 CYS HB2 0.000 . 5.000 3.279 3.034 3.451 . 0 0 "[ . 1 . 2 ]" 1
129 1 9 SER HA 1 11 LEU H 0.000 . 6.000 3.706 3.365 4.410 . 0 0 "[ . 1 . 2 ]" 1
130 1 10 LYS HA 1 11 LEU H 0.000 . 3.500 3.325 2.513 3.561 0.061 18 0 "[ . 1 . 2 ]" 1
131 1 9 SER HB2 1 11 LEU H 0.000 . 6.000 4.075 2.710 5.087 . 0 0 "[ . 1 . 2 ]" 1
132 1 9 SER HB3 1 11 LEU H 0.000 . 6.000 3.886 3.034 4.800 . 0 0 "[ . 1 . 2 ]" 1
133 1 10 LYS QB 1 11 LEU H 0.000 . 6.000 3.282 2.418 4.019 . 0 0 "[ . 1 . 2 ]" 1
134 1 10 LYS QG 1 11 LEU H 0.000 . 7.000 3.579 2.014 4.510 . 0 0 "[ . 1 . 2 ]" 1
135 1 11 LEU H 1 11 LEU QB 0.000 . 3.700 2.578 2.238 3.142 . 0 0 "[ . 1 . 2 ]" 1
136 1 11 LEU H 1 12 MET HG3 0.000 . 7.000 5.591 3.734 6.538 . 0 0 "[ . 1 . 2 ]" 1
137 1 11 LEU H 1 12 MET HG2 0.000 . 7.000 6.065 4.105 6.739 . 0 0 "[ . 1 . 2 ]" 1
138 1 11 LEU H 1 20 CYS HB3 0.000 . 7.000 5.777 4.493 6.416 . 0 0 "[ . 1 . 2 ]" 1
139 1 11 LEU H 1 20 CYS HB2 0.000 . 7.000 5.335 4.121 5.809 . 0 0 "[ . 1 . 2 ]" 1
140 1 10 LYS H 1 11 LEU H 0.000 . 5.000 2.926 2.637 3.747 . 0 0 "[ . 1 . 2 ]" 1
141 1 11 LEU H 1 13 TYR H 0.000 . 6.000 3.813 2.305 5.769 . 0 0 "[ . 1 . 2 ]" 1
142 1 11 LEU HA 1 12 MET H 0.000 . 3.500 3.061 2.789 3.506 0.006 16 0 "[ . 1 . 2 ]" 1
143 1 12 MET H 1 13 TYR HA 0.000 . 6.000 4.072 3.966 4.355 . 0 0 "[ . 1 . 2 ]" 1
144 1 12 MET H 1 12 MET HG3 0.000 . 5.000 4.403 3.372 5.009 0.009 2 0 "[ . 1 . 2 ]" 1
145 1 12 MET H 1 12 MET HG2 0.000 . 5.000 4.523 3.320 5.060 0.060 15 0 "[ . 1 . 2 ]" 1
146 1 11 LEU H 1 12 MET H 0.000 . 3.500 2.575 1.755 3.147 . 0 0 "[ . 1 . 2 ]" 1
147 1 12 MET H 1 13 TYR H 0.000 . 5.000 2.014 1.793 3.218 . 0 0 "[ . 1 . 2 ]" 1
148 1 11 LEU QB 1 12 MET H 0.000 . 6.000 3.649 2.732 4.065 . 0 0 "[ . 1 . 2 ]" 1
149 1 11 LEU HA 1 12 MET HA 0.000 . 6.000 4.447 4.379 4.604 . 0 0 "[ . 1 . 2 ]" 1
150 1 9 SER HB2 1 12 MET HG2 0.000 . 6.000 4.991 3.354 5.766 . 0 0 "[ . 1 . 2 ]" 1
151 1 9 SER HB2 1 12 MET HG3 0.000 . 6.000 4.749 2.230 5.836 . 0 0 "[ . 1 . 2 ]" 1
152 1 9 SER HB3 1 12 MET HG2 0.000 . 6.000 4.934 3.877 6.010 0.010 12 0 "[ . 1 . 2 ]" 1
153 1 9 SER HB3 1 12 MET HG3 0.000 . 6.000 4.632 2.726 5.525 . 0 0 "[ . 1 . 2 ]" 1
154 1 9 SER HB2 1 12 MET QB 0.000 . 7.000 2.445 1.861 2.907 . 0 0 "[ . 1 . 2 ]" 1
155 1 9 SER HB3 1 12 MET QB 0.000 . 7.000 2.376 1.870 3.110 . 0 0 "[ . 1 . 2 ]" 1
156 1 12 MET HA 1 13 TYR H 0.000 . 3.500 3.414 2.331 3.546 0.046 17 0 "[ . 1 . 2 ]" 1
157 1 11 LEU HA 1 13 TYR H 0.000 . 6.000 4.764 4.468 5.150 . 0 0 "[ . 1 . 2 ]" 1
158 1 12 MET HG3 1 13 TYR H 0.000 . 7.000 5.010 4.317 5.784 . 0 0 "[ . 1 . 2 ]" 1
159 1 12 MET HG2 1 13 TYR H 0.000 . 7.000 4.786 4.527 5.152 . 0 0 "[ . 1 . 2 ]" 1
160 1 12 MET QB 1 13 TYR H 0.000 . 6.000 2.872 2.574 3.925 . 0 0 "[ . 1 . 2 ]" 1
161 1 11 LEU HA 1 13 TYR QD 0.000 . 7.000 5.064 4.033 5.864 . 0 0 "[ . 1 . 2 ]" 1
162 1 11 LEU QB 1 13 TYR QD 0.000 . 9.000 6.098 4.919 6.854 . 0 0 "[ . 1 . 2 ]" 1
163 1 11 LEU QD 1 13 TYR QD 0.000 . 9.500 5.532 4.563 6.174 . 0 0 "[ . 1 . 2 ]" 1
164 1 12 MET QB 1 13 TYR QD 0.000 . 8.000 4.803 4.258 5.541 . 0 0 "[ . 1 . 2 ]" 1
165 1 12 MET HA 1 13 TYR QD 0.000 . 8.000 3.908 2.950 4.722 . 0 0 "[ . 1 . 2 ]" 1
166 1 11 LEU HA 1 13 TYR QE 0.000 . 7.000 4.198 3.385 5.127 . 0 0 "[ . 1 . 2 ]" 1
167 1 11 LEU QB 1 13 TYR QE 0.000 . 9.000 5.642 5.042 6.533 . 0 0 "[ . 1 . 2 ]" 1
168 1 11 LEU QD 1 13 TYR QE 0.000 . 8.500 4.804 3.488 5.723 . 0 0 "[ . 1 . 2 ]" 1
169 1 12 MET QB 1 13 TYR QE 0.000 . 8.000 5.838 5.486 6.445 . 0 0 "[ . 1 . 2 ]" 1
170 1 12 MET QG 1 13 TYR HA 0.000 . 7.000 5.951 5.136 6.285 . 0 0 "[ . 1 . 2 ]" 1
171 1 13 TYR HA 1 14 ASP H 0.000 . 2.700 2.675 2.320 2.722 0.022 21 0 "[ . 1 . 2 ]" 1
172 1 13 TYR H 1 14 ASP H 0.000 . 5.000 2.913 2.720 4.143 . 0 0 "[ . 1 . 2 ]" 1
173 1 12 MET HA 1 14 ASP H 0.000 . 5.000 5.020 4.992 5.046 0.046 16 0 "[ . 1 . 2 ]" 1
174 1 13 TYR HB2 1 14 ASP H 0.000 . 6.000 4.304 4.250 4.421 . 0 0 "[ . 1 . 2 ]" 1
175 1 13 TYR HB3 1 14 ASP H 0.000 . 6.000 4.447 4.118 4.527 . 0 0 "[ . 1 . 2 ]" 1
176 1 14 ASP H 1 14 ASP HB2 0.000 . 3.500 2.275 2.162 2.556 . 0 0 "[ . 1 . 2 ]" 1
177 1 14 ASP H 1 14 ASP HB3 0.000 . 3.500 3.170 2.562 3.508 0.008 10 0 "[ . 1 . 2 ]" 1
178 1 12 MET QB 1 14 ASP H 0.000 . 6.500 3.045 2.803 3.940 . 0 0 "[ . 1 . 2 ]" 1
179 1 12 MET H 1 14 ASP H 0.000 . 5.000 4.484 3.947 4.823 . 0 0 "[ . 1 . 2 ]" 1
180 1 13 TYR QD 1 14 ASP H 0.000 . 8.000 4.696 4.317 4.907 . 0 0 "[ . 1 . 2 ]" 1
181 1 8 CYS QB 1 14 ASP QB 0.000 . 8.000 4.966 3.983 5.875 . 0 0 "[ . 1 . 2 ]" 1
182 1 14 ASP QB 1 20 CYS QB 0.000 . 8.000 5.792 5.028 6.223 . 0 0 "[ . 1 . 2 ]" 1
183 1 14 ASP HA 1 15 CYS H 0.000 . 5.000 2.657 2.608 2.762 . 0 0 "[ . 1 . 2 ]" 1
184 1 13 TYR HA 1 15 CYS H 0.000 . 5.000 3.790 3.667 3.866 . 0 0 "[ . 1 . 2 ]" 1
185 1 14 ASP HB3 1 15 CYS H 0.000 . 5.000 4.321 4.285 4.351 . 0 0 "[ . 1 . 2 ]" 1
186 1 14 ASP HB2 1 15 CYS H 0.000 . 5.000 4.553 4.372 4.674 . 0 0 "[ . 1 . 2 ]" 1
187 1 14 ASP H 1 15 CYS H 0.000 . 3.500 3.499 3.212 3.569 0.069 8 0 "[ . 1 . 2 ]" 1
188 1 1 CYS QB 1 15 CYS HA 0.000 . 6.000 3.258 3.027 3.503 . 0 0 "[ . 1 . 2 ]" 1
189 1 14 ASP HB2 1 15 CYS HA 0.000 . 6.000 5.503 5.164 5.866 . 0 0 "[ . 1 . 2 ]" 1
190 1 14 ASP HB3 1 15 CYS HA 0.000 . 6.000 4.508 4.427 4.760 . 0 0 "[ . 1 . 2 ]" 1
191 1 15 CYS HA 1 17 THR HG1 0.000 . 7.000 4.795 3.952 5.341 . 0 0 "[ . 1 . 2 ]" 1
192 1 15 CYS HA 1 16 CYS QB 0.000 . 6.000 4.341 4.126 4.420 . 0 0 "[ . 1 . 2 ]" 1
193 1 2 LYS QB 1 15 CYS HA 0.000 . 5.000 2.978 2.280 3.507 . 0 0 "[ . 1 . 2 ]" 1
194 1 15 CYS HB3 1 25 CYS QB 0.000 . 6.000 2.696 2.194 2.994 . 0 0 "[ . 1 . 2 ]" 1
195 1 15 CYS HA 1 16 CYS H 0.000 . 2.700 2.198 2.147 2.278 . 0 0 "[ . 1 . 2 ]" 1
196 1 15 CYS H 1 16 CYS H 0.000 . 5.000 4.123 3.887 4.356 . 0 0 "[ . 1 . 2 ]" 1
197 1 1 CYS HA 1 16 CYS H 0.000 . 5.000 3.933 3.404 4.258 . 0 0 "[ . 1 . 2 ]" 1
198 1 2 LYS HA 1 16 CYS H 0.000 . 6.000 3.853 3.456 4.097 . 0 0 "[ . 1 . 2 ]" 1
199 1 3 GLY HA3 1 16 CYS H 0.000 . 6.000 5.336 4.886 5.956 . 0 0 "[ . 1 . 2 ]" 1
200 1 3 GLY HA2 1 16 CYS H 0.000 . 6.000 3.914 3.461 4.515 . 0 0 "[ . 1 . 2 ]" 1
201 1 15 CYS HB3 1 16 CYS H 0.000 . 5.000 3.821 3.649 3.973 . 0 0 "[ . 1 . 2 ]" 1
202 1 15 CYS HB2 1 16 CYS H 0.000 . 5.000 4.440 4.376 4.489 . 0 0 "[ . 1 . 2 ]" 1
203 1 1 CYS HB3 1 16 CYS H 0.000 . 5.000 3.752 3.532 4.039 . 0 0 "[ . 1 . 2 ]" 1
204 1 1 CYS HB2 1 16 CYS H 0.000 . 5.000 2.026 1.787 2.302 . 0 0 "[ . 1 . 2 ]" 1
205 1 2 LYS QB 1 16 CYS H 0.000 . 6.000 3.804 3.535 4.309 . 0 0 "[ . 1 . 2 ]" 1
206 1 2 LYS QD 1 16 CYS H 0.000 . 7.000 5.243 3.989 6.202 . 0 0 "[ . 1 . 2 ]" 1
207 1 16 CYS H 1 17 THR HG1 0.000 . 7.000 4.340 3.852 4.548 . 0 0 "[ . 1 . 2 ]" 1
208 1 2 LYS HG3 1 16 CYS H 0.000 . 6.000 5.637 5.011 6.084 0.084 13 0 "[ . 1 . 2 ]" 1
209 1 2 LYS HG2 1 16 CYS H 0.000 . 6.000 5.448 4.407 6.156 0.156 15 0 "[ . 1 . 2 ]" 1
210 1 7 LYS QG 1 16 CYS H 0.000 . 8.000 7.016 6.967 7.090 . 0 0 "[ . 1 . 2 ]" 1
211 1 2 LYS H 1 16 CYS H 0.000 . 3.500 1.850 1.466 2.000 . 0 0 "[ . 1 . 2 ]" 1
212 1 3 GLY H 1 16 CYS H 0.000 . 6.000 4.587 4.181 5.168 . 0 0 "[ . 1 . 2 ]" 1
213 1 16 CYS H 1 17 THR H 0.000 . 3.500 3.054 2.771 3.179 . 0 0 "[ . 1 . 2 ]" 1
214 1 1 CYS HA 1 16 CYS HA 0.000 . 5.000 5.024 4.857 5.075 0.075 4 0 "[ . 1 . 2 ]" 1
215 1 16 CYS HA 1 16 CYS HB3 0.000 . 2.700 2.555 2.456 2.720 0.020 3 0 "[ . 1 . 2 ]" 1
216 1 1 CYS HB3 1 16 CYS HA 0.000 . 3.500 3.390 3.173 3.614 0.114 11 0 "[ . 1 . 2 ]" 1
217 1 1 CYS HB2 1 16 CYS HA 0.000 . 3.500 2.640 2.424 2.758 . 0 0 "[ . 1 . 2 ]" 1
218 1 16 CYS HA 1 17 THR HG1 0.000 . 7.000 4.810 4.432 4.945 . 0 0 "[ . 1 . 2 ]" 1
219 1 15 CYS HA 1 17 THR H 0.000 . 5.000 3.857 3.406 4.139 . 0 0 "[ . 1 . 2 ]" 1
220 1 16 CYS HA 1 17 THR H 0.000 . 5.000 3.555 3.486 3.593 . 0 0 "[ . 1 . 2 ]" 1
221 1 16 CYS HB3 1 17 THR H 0.000 . 3.500 3.527 3.504 3.559 0.059 16 0 "[ . 1 . 2 ]" 1
222 1 16 CYS HB2 1 17 THR H 0.000 . 5.000 2.712 2.397 3.258 . 0 0 "[ . 1 . 2 ]" 1
223 1 15 CYS HB3 1 17 THR H 0.000 . 3.500 3.269 2.943 3.501 0.001 2 0 "[ . 1 . 2 ]" 1
224 1 15 CYS HB2 1 17 THR H 0.000 . 5.000 4.290 3.933 4.600 . 0 0 "[ . 1 . 2 ]" 1
225 1 17 THR H 1 18 GLY H 0.000 . 3.500 3.285 3.089 3.446 . 0 0 "[ . 1 . 2 ]" 1
226 1 16 CYS HB2 1 17 THR HB 0.000 . 5.000 4.251 3.952 4.763 . 0 0 "[ . 1 . 2 ]" 1
227 1 16 CYS HB3 1 17 THR HB 0.000 . 5.000 4.185 3.871 4.989 . 0 0 "[ . 1 . 2 ]" 1
228 1 17 THR HA 1 18 GLY H 0.000 . 2.700 2.632 2.540 2.802 0.102 3 0 "[ . 1 . 2 ]" 1
229 1 17 THR HG1 1 18 GLY H 0.000 . 6.500 3.711 3.530 3.881 . 0 0 "[ . 1 . 2 ]" 1
230 1 15 CYS HB2 1 18 GLY H 0.000 . 6.000 3.533 3.354 3.984 . 0 0 "[ . 1 . 2 ]" 1
231 1 19 SER H 1 19 SER HB3 0.000 . 3.500 3.317 2.743 3.545 0.045 1 0 "[ . 1 . 2 ]" 1
232 1 15 CYS HB3 1 19 SER H 0.000 . 6.000 4.127 3.810 4.917 . 0 0 "[ . 1 . 2 ]" 1
233 1 15 CYS HB2 1 19 SER H 0.000 . 6.000 3.612 3.437 4.027 . 0 0 "[ . 1 . 2 ]" 1
234 1 17 THR HG1 1 19 SER H 0.000 . 7.500 5.333 4.629 5.746 . 0 0 "[ . 1 . 2 ]" 1
235 1 15 CYS HB3 1 19 SER HA 0.000 . 6.000 3.928 3.711 4.345 . 0 0 "[ . 1 . 2 ]" 1
236 1 15 CYS HB2 1 19 SER HA 0.000 . 6.000 2.396 2.147 2.720 . 0 0 "[ . 1 . 2 ]" 1
237 1 18 GLY QA 1 19 SER H 0.000 . 3.700 2.210 2.164 2.244 . 0 0 "[ . 1 . 2 ]" 1
238 1 18 GLY H 1 19 SER H 0.000 . 5.000 4.449 4.406 4.525 . 0 0 "[ . 1 . 2 ]" 1
239 1 19 SER HB2 1 20 CYS H 0.000 . 3.500 2.685 1.924 3.527 0.027 1 0 "[ . 1 . 2 ]" 1
240 1 19 SER HA 1 20 CYS H 0.000 . 3.500 2.750 2.621 2.893 . 0 0 "[ . 1 . 2 ]" 1
241 1 20 CYS H 1 25 CYS HA 0.000 . 6.000 4.760 4.527 4.973 . 0 0 "[ . 1 . 2 ]" 1
242 1 19 SER HB3 1 20 CYS H 0.000 . 3.500 2.861 1.927 3.512 0.012 13 0 "[ . 1 . 2 ]" 1
243 1 20 CYS H 1 20 CYS HB2 0.000 . 2.700 2.602 2.483 2.718 0.018 16 0 "[ . 1 . 2 ]" 1
244 1 10 LYS HA 1 20 CYS H 0.000 . 5.000 4.541 3.866 5.009 0.009 14 0 "[ . 1 . 2 ]" 1
245 1 20 CYS H 1 20 CYS HB3 0.000 . 2.700 2.514 2.416 2.587 . 0 0 "[ . 1 . 2 ]" 1
246 1 13 TYR QD 1 20 CYS H 0.000 . 8.000 2.360 1.955 3.670 . 0 0 "[ . 1 . 2 ]" 1
247 1 13 TYR QE 1 20 CYS H 0.000 . 8.000 3.971 3.393 5.009 . 0 0 "[ . 1 . 2 ]" 1
248 1 10 LYS QB 1 20 CYS H 0.000 . 7.000 6.094 4.990 6.290 . 0 0 "[ . 1 . 2 ]" 1
249 1 20 CYS H 1 21 ARG H 0.000 . 5.000 4.667 4.616 4.687 . 0 0 "[ . 1 . 2 ]" 1
250 1 15 CYS H 1 20 CYS H 0.000 . 6.000 5.466 4.982 6.002 0.002 11 0 "[ . 1 . 2 ]" 1
251 1 19 SER H 1 20 CYS H 0.000 . 6.000 4.356 4.262 4.428 . 0 0 "[ . 1 . 2 ]" 1
252 1 12 MET H 1 20 CYS H 0.000 . 6.000 5.997 5.729 6.086 0.086 14 0 "[ . 1 . 2 ]" 1
253 1 20 CYS HA 1 20 CYS HB2 0.000 . 2.700 2.476 2.402 2.513 . 0 0 "[ . 1 . 2 ]" 1
254 1 8 CYS HB2 1 20 CYS HA 0.000 . 6.000 1.870 1.402 2.090 . 0 0 "[ . 1 . 2 ]" 1
255 1 8 CYS HB3 1 20 CYS HA 0.000 . 6.000 2.418 2.087 3.085 . 0 0 "[ . 1 . 2 ]" 1
256 1 20 CYS HA 1 25 CYS HB3 0.000 . 7.000 4.931 4.795 5.321 . 0 0 "[ . 1 . 2 ]" 1
257 1 20 CYS HA 1 25 CYS HB2 0.000 . 7.000 5.303 5.184 5.665 . 0 0 "[ . 1 . 2 ]" 1
258 1 21 ARG H 1 25 CYS HA 0.000 . 5.000 3.304 3.186 3.498 . 0 0 "[ . 1 . 2 ]" 1
259 1 20 CYS HA 1 21 ARG H 0.000 . 2.700 2.319 2.271 2.349 . 0 0 "[ . 1 . 2 ]" 1
260 1 21 ARG H 1 22 SER HA 0.000 . 7.000 5.217 5.193 5.258 . 0 0 "[ . 1 . 2 ]" 1
261 1 21 ARG H 1 23 GLY HA3 0.000 . 6.000 5.356 5.252 5.505 . 0 0 "[ . 1 . 2 ]" 1
262 1 21 ARG H 1 23 GLY HA2 0.000 . 6.000 4.673 4.492 4.927 . 0 0 "[ . 1 . 2 ]" 1
263 1 20 CYS HB2 1 21 ARG H 0.000 . 6.000 4.000 3.896 4.125 . 0 0 "[ . 1 . 2 ]" 1
264 1 20 CYS HB3 1 21 ARG H 0.000 . 6.000 3.838 3.745 3.973 . 0 0 "[ . 1 . 2 ]" 1
265 1 21 ARG H 1 23 GLY H 0.000 . 3.500 3.128 2.960 3.390 . 0 0 "[ . 1 . 2 ]" 1
266 1 21 ARG H 1 24 LYS H 0.000 . 5.000 3.176 2.967 3.311 . 0 0 "[ . 1 . 2 ]" 1
267 1 21 ARG HA 1 22 SER H 0.000 . 2.700 2.318 2.293 2.375 . 0 0 "[ . 1 . 2 ]" 1
268 1 22 SER H 1 22 SER HA 0.000 . 2.700 2.343 2.338 2.346 . 0 0 "[ . 1 . 2 ]" 1
269 1 21 ARG QB 1 22 SER H 0.000 . 6.000 3.970 3.810 4.050 . 0 0 "[ . 1 . 2 ]" 1
270 1 21 ARG HG2 1 22 SER H 0.000 . 8.000 4.556 3.530 5.345 . 0 0 "[ . 1 . 2 ]" 1
271 1 21 ARG HG3 1 22 SER H 0.000 . 8.000 4.532 3.512 5.849 . 0 0 "[ . 1 . 2 ]" 1
272 1 21 ARG QD 1 22 SER H 0.000 . 7.000 4.677 3.441 5.636 . 0 0 "[ . 1 . 2 ]" 1
273 1 21 ARG H 1 22 SER H 0.000 . 3.500 3.527 3.501 3.556 0.056 13 0 "[ . 1 . 2 ]" 1
274 1 22 SER H 1 23 GLY H 0.000 . 2.700 2.660 2.600 2.726 0.026 4 0 "[ . 1 . 2 ]" 1
275 1 22 SER H 1 24 LYS H 0.000 . 6.000 4.201 3.990 4.300 . 0 0 "[ . 1 . 2 ]" 1
276 1 22 SER H 1 23 GLY HA2 0.000 . 6.000 5.064 4.993 5.164 . 0 0 "[ . 1 . 2 ]" 1
277 1 22 SER HA 1 23 GLY H 0.000 . 3.500 2.955 2.857 3.008 . 0 0 "[ . 1 . 2 ]" 1
278 1 21 ARG HA 1 23 GLY H 0.000 . 6.000 4.198 4.069 4.371 . 0 0 "[ . 1 . 2 ]" 1
279 1 22 SER QB 1 23 GLY H 0.000 . 6.000 3.842 3.755 4.082 . 0 0 "[ . 1 . 2 ]" 1
280 1 23 GLY H 1 24 LYS H 0.000 . 2.700 2.719 2.687 2.734 0.034 12 0 "[ . 1 . 2 ]" 1
281 1 7 LYS HA 1 24 LYS H 0.000 . 6.000 5.433 5.039 6.005 0.005 16 0 "[ . 1 . 2 ]" 1
282 1 22 SER HA 1 24 LYS H 0.000 . 6.000 4.362 4.239 4.499 . 0 0 "[ . 1 . 2 ]" 1
283 1 23 GLY HA2 1 24 LYS H 0.000 . 3.500 3.476 3.400 3.508 0.008 4 0 "[ . 1 . 2 ]" 1
284 1 24 LYS H 1 25 CYS HA 0.000 . 6.000 5.224 5.065 5.301 . 0 0 "[ . 1 . 2 ]" 1
285 1 22 SER QB 1 24 LYS H 0.000 . 7.000 3.356 3.117 4.128 . 0 0 "[ . 1 . 2 ]" 1
286 1 23 GLY HA3 1 24 LYS H 0.000 . 3.500 3.055 3.001 3.221 . 0 0 "[ . 1 . 2 ]" 1
287 1 24 LYS H 1 24 LYS QE 0.000 . 7.000 4.446 2.586 5.962 . 0 0 "[ . 1 . 2 ]" 1
288 1 7 LYS HA 1 24 LYS HA 0.000 . 3.500 2.881 2.451 3.437 . 0 0 "[ . 1 . 2 ]" 1
289 1 24 LYS HA 1 24 LYS QD 0.000 . 4.500 3.052 1.910 4.033 . 0 0 "[ . 1 . 2 ]" 1
290 1 24 LYS HA 1 25 CYS HB2 0.000 . 6.000 4.461 4.398 4.542 . 0 0 "[ . 1 . 2 ]" 1
291 1 24 LYS HA 1 25 CYS HB3 0.000 . 6.000 5.741 5.704 5.790 . 0 0 "[ . 1 . 2 ]" 1
292 1 7 LYS QB 1 24 LYS HA 0.000 . 7.000 4.673 4.298 5.126 . 0 0 "[ . 1 . 2 ]" 1
293 1 24 LYS HA 1 25 CYS H 0.000 . 2.700 2.251 2.217 2.309 . 0 0 "[ . 1 . 2 ]" 1
294 1 7 LYS HA 1 25 CYS H 0.000 . 5.000 3.694 3.354 4.214 . 0 0 "[ . 1 . 2 ]" 1
295 1 5 GLY HA2 1 25 CYS H 0.000 . 7.000 4.194 3.765 4.761 . 0 0 "[ . 1 . 2 ]" 1
296 1 5 GLY HA3 1 25 CYS H 0.000 . 7.000 5.174 4.756 5.510 . 0 0 "[ . 1 . 2 ]" 1
297 1 20 CYS HA 1 25 CYS H 0.000 . 6.000 4.547 4.334 4.817 . 0 0 "[ . 1 . 2 ]" 1
298 1 6 ALA HA 1 25 CYS H 0.000 . 6.000 4.297 4.040 4.522 . 0 0 "[ . 1 . 2 ]" 1
299 1 4 LYS HA 1 25 CYS H 0.000 . 5.000 4.665 4.285 4.981 . 0 0 "[ . 1 . 2 ]" 1
300 1 25 CYS H 1 25 CYS HB3 0.000 . 3.500 3.543 3.530 3.572 0.072 4 0 "[ . 1 . 2 ]" 1
301 1 8 CYS QB 1 25 CYS H 0.000 . 6.000 2.939 2.652 3.170 . 0 0 "[ . 1 . 2 ]" 1
302 1 24 LYS QD 1 25 CYS H 0.000 . 6.000 4.507 3.065 5.395 . 0 0 "[ . 1 . 2 ]" 1
303 1 24 LYS QB 1 25 CYS H 0.000 . 6.000 3.116 2.762 3.538 . 0 0 "[ . 1 . 2 ]" 1
304 1 24 LYS HG3 1 25 CYS H 0.000 . 7.000 3.880 2.513 5.396 . 0 0 "[ . 1 . 2 ]" 1
305 1 24 LYS HG2 1 25 CYS H 0.000 . 7.000 4.379 2.965 5.193 . 0 0 "[ . 1 . 2 ]" 1
306 1 7 LYS QG 1 25 CYS H 0.000 . 6.000 5.066 4.881 5.162 . 0 0 "[ . 1 . 2 ]" 1
307 1 7 LYS QD 1 25 CYS H 0.000 . 6.000 5.415 5.163 5.481 . 0 0 "[ . 1 . 2 ]" 1
308 1 7 LYS H 1 25 CYS H 0.000 . 5.000 4.395 4.180 4.632 . 0 0 "[ . 1 . 2 ]" 1
309 1 8 CYS H 1 25 CYS H 0.000 . 5.000 3.993 3.580 4.205 . 0 0 "[ . 1 . 2 ]" 1
310 1 6 ALA H 1 25 CYS H 0.000 . 3.500 3.410 3.030 3.505 0.005 14 0 "[ . 1 . 2 ]" 1
311 1 21 ARG H 1 25 CYS H 0.000 . 6.000 4.499 4.316 4.668 . 0 0 "[ . 1 . 2 ]" 1
312 1 20 CYS HB3 1 25 CYS HA 0.000 . 6.000 5.427 5.317 5.769 . 0 0 "[ . 1 . 2 ]" 1
313 1 20 CYS HB2 1 25 CYS HA 0.000 . 6.000 4.681 4.571 4.990 . 0 0 "[ . 1 . 2 ]" 1
314 1 20 CYS HA 1 25 CYS HA 0.000 . 6.000 2.402 2.294 2.759 . 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 20
_Distance_constraint_stats_list.Viol_count 118
_Distance_constraint_stats_list.Viol_total 80.799
_Distance_constraint_stats_list.Viol_max 0.130
_Distance_constraint_stats_list.Viol_rms 0.0215
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0083
_Distance_constraint_stats_list.Viol_average_violations_only 0.0311
_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 2 LYS 0.054 0.037 11 0 "[ . 1 . 2 ]"
1 3 GLY 0.111 0.036 18 0 "[ . 1 . 2 ]"
1 5 GLY 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 6 ALA 0.271 0.036 18 0 "[ . 1 . 2 ]"
1 8 CYS 0.826 0.070 12 0 "[ . 1 . 2 ]"
1 9 SER 0.066 0.027 16 0 "[ . 1 . 2 ]"
1 12 MET 0.066 0.027 16 0 "[ . 1 . 2 ]"
1 14 ASP 0.017 0.006 15 0 "[ . 1 . 2 ]"
1 15 CYS 1.880 0.130 6 0 "[ . 1 . 2 ]"
1 16 CYS 0.037 0.037 11 0 "[ . 1 . 2 ]"
1 18 GLY 1.880 0.130 6 0 "[ . 1 . 2 ]"
1 21 ARG 0.577 0.038 4 0 "[ . 1 . 2 ]"
1 23 GLY 0.826 0.070 12 0 "[ . 1 . 2 ]"
1 24 LYS 0.577 0.038 4 0 "[ . 1 . 2 ]"
1 25 CYS 0.160 0.030 1 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 21 ARG H 1 24 LYS O 1.880 . 2.300 2.064 1.863 2.175 . 0 0 "[ . 1 . 2 ]" 2
2 1 21 ARG N 1 24 LYS O 1.880 . 3.200 2.682 2.547 2.842 . 0 0 "[ . 1 . 2 ]" 2
3 1 3 GLY O 1 6 ALA H 1.880 . 2.300 2.183 1.958 2.299 . 0 0 "[ . 1 . 2 ]" 2
4 1 3 GLY O 1 6 ALA N 1.880 . 3.200 3.114 2.873 3.236 0.036 18 0 "[ . 1 . 2 ]" 2
5 1 21 ARG O 1 24 LYS H 1.880 . 2.300 2.315 2.307 2.327 0.027 12 0 "[ . 1 . 2 ]" 2
6 1 21 ARG O 1 24 LYS N 1.880 . 3.200 3.210 3.176 3.238 0.038 4 0 "[ . 1 . 2 ]" 2
7 1 15 CYS O 1 18 GLY H 1.880 . 2.300 2.385 2.342 2.430 0.130 6 0 "[ . 1 . 2 ]" 2
8 1 15 CYS O 1 18 GLY N 1.880 . 3.200 3.046 2.906 3.112 . 0 0 "[ . 1 . 2 ]" 2
9 1 6 ALA O 1 25 CYS H 1.880 . 2.300 1.599 1.550 1.746 0.030 1 0 "[ . 1 . 2 ]" 2
10 1 6 ALA O 1 25 CYS N 1.880 . 3.200 2.533 2.459 2.664 . 0 0 "[ . 1 . 2 ]" 2
11 1 5 GLY H 1 25 CYS O 1.880 . 2.300 1.832 1.619 2.083 . 0 0 "[ . 1 . 2 ]" 2
12 1 5 GLY N 1 25 CYS O 1.880 . 3.200 2.670 2.559 2.878 . 0 0 "[ . 1 . 2 ]" 2
13 1 8 CYS H 1 23 GLY O 1.880 . 2.300 2.335 2.306 2.370 0.070 12 0 "[ . 1 . 2 ]" 2
14 1 8 CYS N 1 23 GLY O 1.880 . 3.200 3.124 2.988 3.228 0.028 14 0 "[ . 1 . 2 ]" 2
15 1 2 LYS H 1 14 ASP O 1.880 . 2.300 2.159 1.846 2.306 0.006 15 0 "[ . 1 . 2 ]" 2
16 1 2 LYS N 1 14 ASP O 1.880 . 3.200 2.815 2.473 3.070 . 0 0 "[ . 1 . 2 ]" 2
17 1 2 LYS O 1 16 CYS H 1.880 . 2.300 1.980 1.791 2.337 0.037 11 0 "[ . 1 . 2 ]" 2
18 1 2 LYS O 1 16 CYS N 1.880 . 3.200 2.617 2.500 2.942 . 0 0 "[ . 1 . 2 ]" 2
19 1 9 SER O 1 12 MET H 1.880 . 2.300 2.088 1.702 2.327 0.027 16 0 "[ . 1 . 2 ]" 2
20 1 9 SER O 1 12 MET N 1.880 . 3.200 2.913 2.607 3.166 . 0 0 "[ . 1 . 2 ]" 2
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