NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
469457 |
1ag7   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1ag7
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 357
_Distance_constraint_stats_list.Viol_count 1072
_Distance_constraint_stats_list.Viol_total 2336.286
_Distance_constraint_stats_list.Viol_max 0.466
_Distance_constraint_stats_list.Viol_rms 0.0492
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0164
_Distance_constraint_stats_list.Viol_average_violations_only 0.1090
_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 0.015 0.015 10 0 "[ . 1 . 2]"
1 2 CYS 6.339 0.243 15 0 "[ . 1 . 2]"
1 3 SER 1.917 0.146 11 0 "[ . 1 . 2]"
1 4 GLY 0.160 0.038 8 0 "[ . 1 . 2]"
1 5 ARG 2.645 0.196 12 0 "[ . 1 . 2]"
1 6 GLY 0.804 0.179 5 0 "[ . 1 . 2]"
1 7 SER 2.013 0.196 12 0 "[ . 1 . 2]"
1 8 ARG 5.601 0.286 13 0 "[ . 1 . 2]"
1 9 CYS 9.210 0.248 6 0 "[ . 1 . 2]"
1 10 HYP 4.987 0.166 19 0 "[ . 1 . 2]"
1 11 HYP 0.120 0.056 2 0 "[ . 1 . 2]"
1 12 GLN 1.116 0.097 18 0 "[ . 1 . 2]"
1 13 CYS 5.425 0.204 18 0 "[ . 1 . 2]"
1 14 CYS 8.128 0.204 18 0 "[ . 1 . 2]"
1 15 MET 3.509 0.251 16 0 "[ . 1 . 2]"
1 16 GLY 5.987 0.261 8 0 "[ . 1 . 2]"
1 17 LEU 24.525 0.466 16 0 "[ . 1 . 2]"
1 18 ARG 16.210 0.227 8 0 "[ . 1 . 2]"
1 19 CYS 6.242 0.211 7 0 "[ . 1 . 2]"
1 20 GLY 3.221 0.162 17 0 "[ . 1 . 2]"
1 21 ARG 3.274 0.261 2 0 "[ . 1 . 2]"
1 22 GLY 0.579 0.340 14 0 "[ . 1 . 2]"
1 23 ASN 2.542 0.385 14 0 "[ . 1 . 2]"
1 24 PRO 1.524 0.101 20 0 "[ . 1 . 2]"
1 25 GLN 3.146 0.385 14 0 "[ . 1 . 2]"
1 26 LYS 0.914 0.340 14 0 "[ . 1 . 2]"
1 27 CYS 14.910 0.384 7 0 "[ . 1 . 2]"
1 28 ILE 16.588 0.402 14 0 "[ . 1 . 2]"
1 29 GLY 10.879 0.269 11 0 "[ . 1 . 2]"
1 30 ALA 2.254 0.174 5 0 "[ . 1 . 2]"
1 31 HIS 0.209 0.073 10 0 "[ . 1 . 2]"
1 32 CGU 2.002 0.346 4 0 "[ . 1 . 2]"
1 33 ASP 4.169 0.346 4 0 "[ . 1 . 2]"
1 34 VAL 0.989 0.134 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 1 ALA HA 1 2 CYS H 0.000 . 2.700 2.281 2.105 2.715 0.015 10 0 "[ . 1 . 2]" 1
2 1 2 CYS HA 1 14 CYS H 0.000 . 5.000 4.696 4.546 4.851 . 0 0 "[ . 1 . 2]" 1
3 1 2 CYS HB2 1 14 CYS H 0.000 . 3.500 2.539 2.441 2.605 . 0 0 "[ . 1 . 2]" 1
4 1 2 CYS HA 1 3 SER H 0.000 . 2.700 2.494 2.395 2.599 . 0 0 "[ . 1 . 2]" 1
5 1 2 CYS HB3 1 3 SER H 0.000 . 3.500 3.493 3.390 3.562 0.062 14 0 "[ . 1 . 2]" 1
6 1 2 CYS HB2 1 3 SER H 0.000 . 3.500 2.097 1.987 2.235 . 0 0 "[ . 1 . 2]" 1
7 1 2 CYS H 1 2 CYS HB3 0.000 . 3.500 2.909 2.531 3.290 . 0 0 "[ . 1 . 2]" 1
8 1 2 CYS H 1 2 CYS HB2 0.000 . 3.500 3.620 3.543 3.743 0.243 15 0 "[ . 1 . 2]" 1
9 1 2 CYS HA 1 12 GLN H 0.000 . 6.000 3.804 3.557 4.090 . 0 0 "[ . 1 . 2]" 1
10 1 2 CYS HB3 1 15 MET H 0.000 . 5.000 4.901 4.773 5.011 0.011 13 0 "[ . 1 . 2]" 1
11 1 2 CYS HB2 1 15 MET H 0.000 . 5.000 4.787 4.710 4.901 . 0 0 "[ . 1 . 2]" 1
12 1 2 CYS HA 1 14 CYS HA 0.000 . 5.000 4.739 4.637 4.815 . 0 0 "[ . 1 . 2]" 1
13 1 2 CYS HA 1 3 SER HA 0.000 . 5.000 4.447 4.404 4.480 . 0 0 "[ . 1 . 2]" 1
14 1 2 CYS HA 1 12 GLN HA 0.000 . 6.000 5.005 4.804 5.291 . 0 0 "[ . 1 . 2]" 1
15 1 2 CYS HA 1 3 SER QB 0.000 . 6.000 4.210 4.023 4.385 . 0 0 "[ . 1 . 2]" 1
16 1 2 CYS HA 1 2 CYS HB3 0.000 . 2.700 2.433 2.397 2.472 . 0 0 "[ . 1 . 2]" 1
17 1 2 CYS HA 1 2 CYS HB2 0.000 . 2.700 2.503 2.426 2.562 . 0 0 "[ . 1 . 2]" 1
18 1 2 CYS HB3 1 14 CYS HA 0.000 . 2.700 2.826 2.779 2.869 0.169 16 0 "[ . 1 . 2]" 1
19 1 2 CYS HB2 1 14 CYS HA 0.000 . 2.700 2.419 2.340 2.527 . 0 0 "[ . 1 . 2]" 1
20 1 3 SER HA 1 14 CYS H 0.000 . 6.000 4.634 4.540 4.706 . 0 0 "[ . 1 . 2]" 1
21 1 3 SER QB 1 14 CYS H 0.000 . 4.500 3.737 3.619 3.939 . 0 0 "[ . 1 . 2]" 1
22 1 3 SER QB 1 13 CYS H 0.000 . 5.000 3.523 3.099 3.987 . 0 0 "[ . 1 . 2]" 1
23 1 3 SER H 1 4 GLY H 0.000 . 5.000 4.549 4.503 4.629 . 0 0 "[ . 1 . 2]" 1
24 1 3 SER H 1 12 GLN H 0.000 . 5.000 4.833 4.583 5.022 0.022 19 0 "[ . 1 . 2]" 1
25 1 3 SER H 1 3 SER QB 0.000 . 3.700 2.336 2.224 2.447 . 0 0 "[ . 1 . 2]" 1
26 1 3 SER HA 1 4 GLY H 0.000 . 2.700 2.291 2.211 2.438 . 0 0 "[ . 1 . 2]" 1
27 1 3 SER QB 1 4 GLY H 0.000 . 4.500 2.999 2.444 3.586 . 0 0 "[ . 1 . 2]" 1
28 1 3 SER HA 1 13 CYS HA 0.000 . 5.000 4.253 4.003 4.464 . 0 0 "[ . 1 . 2]" 1
29 1 3 SER QB 1 13 CYS HA 0.000 . 3.700 2.241 2.035 2.691 . 0 0 "[ . 1 . 2]" 1
30 1 3 SER HA 1 4 GLY QA 0.000 . 6.000 3.944 3.925 3.973 . 0 0 "[ . 1 . 2]" 1
31 1 3 SER HA 1 3 SER QB 0.000 . 2.700 2.478 2.263 2.575 . 0 0 "[ . 1 . 2]" 1
32 1 4 GLY H 1 14 CYS H 0.000 . 5.000 4.988 4.906 5.038 0.038 8 0 "[ . 1 . 2]" 1
33 1 4 GLY HA2 1 14 CYS H 0.000 . 6.000 3.851 3.752 3.925 . 0 0 "[ . 1 . 2]" 1
34 1 4 GLY HA3 1 14 CYS H 0.000 . 6.000 5.383 5.226 5.456 . 0 0 "[ . 1 . 2]" 1
35 1 4 GLY QA 1 14 CYS HB3 0.000 . 6.000 4.943 4.761 5.195 . 0 0 "[ . 1 . 2]" 1
36 1 4 GLY QA 1 14 CYS HB2 0.000 . 6.000 3.612 3.485 3.810 . 0 0 "[ . 1 . 2]" 1
37 1 4 GLY HA2 1 17 LEU QD 0.000 . 5.200 2.297 1.979 2.695 . 0 0 "[ . 1 . 2]" 1
38 1 4 GLY HA3 1 17 LEU QD 0.000 . 5.200 3.526 3.273 3.832 . 0 0 "[ . 1 . 2]" 1
39 1 4 GLY H 1 7 SER H 0.000 . 5.000 3.869 3.557 4.289 . 0 0 "[ . 1 . 2]" 1
40 1 5 ARG H 1 6 GLY H 0.000 . 5.000 4.124 3.860 4.451 . 0 0 "[ . 1 . 2]" 1
41 1 5 ARG HA 1 6 GLY H 0.000 . 2.700 2.171 2.038 2.282 . 0 0 "[ . 1 . 2]" 1
42 1 5 ARG QB 1 6 GLY H 0.000 . 6.000 3.940 3.650 4.021 . 0 0 "[ . 1 . 2]" 1
43 1 5 ARG HG2 1 6 GLY H 0.000 . 5.000 3.894 2.866 4.738 . 0 0 "[ . 1 . 2]" 1
44 1 5 ARG HG3 1 6 GLY H 0.000 . 5.000 4.409 3.627 5.179 0.179 5 0 "[ . 1 . 2]" 1
45 1 5 ARG HA 1 27 CYS H 0.000 . 6.000 4.472 4.263 4.871 . 0 0 "[ . 1 . 2]" 1
46 1 5 ARG H 1 5 ARG HG2 0.000 . 5.000 4.433 3.807 4.621 . 0 0 "[ . 1 . 2]" 1
47 1 5 ARG H 1 5 ARG HG3 0.000 . 5.000 4.267 2.491 4.555 . 0 0 "[ . 1 . 2]" 1
48 1 5 ARG HA 1 7 SER H 0.000 . 3.500 3.569 3.455 3.696 0.196 12 0 "[ . 1 . 2]" 1
49 1 5 ARG HA 1 5 ARG HE 0.000 . 5.000 4.782 3.484 5.074 0.074 10 0 "[ . 1 . 2]" 1
50 1 5 ARG HB2 1 5 ARG HE 0.000 . 3.500 3.155 2.462 3.611 0.111 20 0 "[ . 1 . 2]" 1
51 1 5 ARG HB3 1 5 ARG HE 0.000 . 3.500 2.732 1.937 3.527 0.027 13 0 "[ . 1 . 2]" 1
52 1 5 ARG HA 1 5 ARG QD 0.000 . 4.500 3.819 3.165 4.136 . 0 0 "[ . 1 . 2]" 1
53 1 5 ARG HA 1 5 ARG HG2 0.000 . 3.500 2.706 2.044 3.417 . 0 0 "[ . 1 . 2]" 1
54 1 5 ARG HA 1 5 ARG HG3 0.000 . 3.500 2.699 2.201 3.456 . 0 0 "[ . 1 . 2]" 1
55 1 5 ARG HA 1 17 LEU MD1 0.000 . 4.200 2.948 2.354 3.588 . 0 0 "[ . 1 . 2]" 1
56 1 5 ARG HA 1 17 LEU MD2 0.000 . 4.200 2.682 1.930 3.524 . 0 0 "[ . 1 . 2]" 1
57 1 6 GLY H 1 27 CYS H 0.000 . 3.500 3.371 3.225 3.544 0.044 4 0 "[ . 1 . 2]" 1
58 1 6 GLY H 1 7 SER H 0.000 . 2.700 1.778 1.450 2.400 . 0 0 "[ . 1 . 2]" 1
59 1 6 GLY HA2 1 7 SER H 0.000 . 3.500 3.341 3.260 3.436 . 0 0 "[ . 1 . 2]" 1
60 1 6 GLY HA3 1 7 SER H 0.000 . 3.500 3.196 3.058 3.270 . 0 0 "[ . 1 . 2]" 1
61 1 6 GLY HA2 1 26 LYS QD 0.000 . 6.000 2.999 2.075 4.334 . 0 0 "[ . 1 . 2]" 1
62 1 6 GLY HA3 1 26 LYS QD 0.000 . 6.000 4.271 3.420 5.443 . 0 0 "[ . 1 . 2]" 1
63 1 6 GLY HA2 1 26 LYS QB 0.000 . 6.000 3.667 3.160 4.118 . 0 0 "[ . 1 . 2]" 1
64 1 6 GLY HA3 1 26 LYS QB 0.000 . 6.000 5.187 4.759 5.530 . 0 0 "[ . 1 . 2]" 1
65 1 7 SER H 1 8 ARG H 0.000 . 5.000 4.417 4.268 4.602 . 0 0 "[ . 1 . 2]" 1
66 1 7 SER HA 1 8 ARG H 0.000 . 3.500 2.242 2.125 2.409 . 0 0 "[ . 1 . 2]" 1
67 1 7 SER QB 1 8 ARG H 0.000 . 3.700 2.988 2.624 3.432 . 0 0 "[ . 1 . 2]" 1
68 1 7 SER H 1 26 LYS HA 0.000 . 5.000 4.476 4.274 4.911 . 0 0 "[ . 1 . 2]" 1
69 1 7 SER H 1 26 LYS QB 0.000 . 6.000 4.766 4.134 5.403 . 0 0 "[ . 1 . 2]" 1
70 1 8 ARG HA 1 27 CYS H 0.000 . 3.500 2.667 2.379 3.300 . 0 0 "[ . 1 . 2]" 1
71 1 8 ARG H 1 9 CYS H 0.000 . 5.000 4.442 4.300 4.507 . 0 0 "[ . 1 . 2]" 1
72 1 8 ARG H 1 26 LYS HA 0.000 . 5.000 3.363 2.636 4.332 . 0 0 "[ . 1 . 2]" 1
73 1 8 ARG H 1 8 ARG HG2 0.000 . 3.500 2.459 2.145 3.583 0.083 19 0 "[ . 1 . 2]" 1
74 1 8 ARG H 1 8 ARG HG3 0.000 . 3.500 3.585 2.961 3.709 0.209 17 0 "[ . 1 . 2]" 1
75 1 8 ARG HA 1 9 CYS H 0.000 . 2.700 2.649 2.580 2.775 0.075 18 0 "[ . 1 . 2]" 1
76 1 8 ARG QB 1 9 CYS H 0.000 . 3.700 1.939 1.870 2.064 . 0 0 "[ . 1 . 2]" 1
77 1 8 ARG HG2 1 9 CYS H 0.000 . 3.500 3.467 2.524 3.716 0.216 5 0 "[ . 1 . 2]" 1
78 1 8 ARG HG3 1 9 CYS H 0.000 . 3.500 3.231 2.355 3.589 0.089 19 0 "[ . 1 . 2]" 1
79 1 8 ARG QB 1 8 ARG HE 0.000 . 4.500 3.464 1.894 4.101 . 0 0 "[ . 1 . 2]" 1
80 1 8 ARG HA 1 26 LYS HA 0.000 . 2.700 2.426 2.157 2.668 . 0 0 "[ . 1 . 2]" 1
81 1 8 ARG QB 1 26 LYS HA 0.000 . 6.000 2.811 2.126 3.820 . 0 0 "[ . 1 . 2]" 1
82 1 8 ARG HA 1 26 LYS H 0.000 . 6.000 4.055 3.765 4.358 . 0 0 "[ . 1 . 2]" 1
83 1 9 CYS H 1 27 CYS H 0.000 . 5.000 5.076 4.991 5.186 0.186 7 0 "[ . 1 . 2]" 1
84 1 9 CYS H 1 9 CYS HA 0.000 . 2.700 2.931 2.879 2.948 0.248 6 0 "[ . 1 . 2]" 1
85 1 9 CYS HA 1 10 HYP HA 0.000 . 2.700 2.023 1.963 2.106 . 0 0 "[ . 1 . 2]" 1
86 1 9 CYS HA 1 9 CYS HB2 0.000 . 2.700 2.430 2.305 2.682 . 0 0 "[ . 1 . 2]" 1
87 1 9 CYS HA 1 9 CYS HB3 0.000 . 2.700 2.456 2.242 2.616 . 0 0 "[ . 1 . 2]" 1
88 1 9 CYS HB2 1 10 HYP HA 0.000 . 3.500 2.501 2.184 3.216 . 0 0 "[ . 1 . 2]" 1
89 1 9 CYS HB3 1 10 HYP HA 0.000 . 3.500 3.536 3.330 3.620 0.120 5 0 "[ . 1 . 2]" 1
90 1 9 CYS HB2 1 12 GLN HA 0.000 . 5.000 2.472 2.063 3.586 . 0 0 "[ . 1 . 2]" 1
91 1 9 CYS HB3 1 12 GLN HA 0.000 . 5.000 3.280 2.993 3.645 . 0 0 "[ . 1 . 2]" 1
92 1 3 SER QB 1 9 CYS HB2 0.000 . 6.000 4.613 4.030 5.219 . 0 0 "[ . 1 . 2]" 1
93 1 3 SER QB 1 9 CYS HB3 0.000 . 6.000 3.870 3.282 4.372 . 0 0 "[ . 1 . 2]" 1
94 1 9 CYS HB2 1 13 CYS H 0.000 . 5.000 3.190 2.637 3.728 . 0 0 "[ . 1 . 2]" 1
95 1 9 CYS HB3 1 13 CYS H 0.000 . 5.000 2.821 2.567 3.078 . 0 0 "[ . 1 . 2]" 1
96 1 2 CYS HA 1 10 HYP HB2 0.000 . 6.000 6.047 5.977 6.117 0.117 18 0 "[ . 1 . 2]" 1
97 1 10 HYP HA 1 10 HYP HD22 0.000 . 5.000 3.830 3.761 3.872 . 0 0 "[ . 1 . 2]" 1
98 1 10 HYP HA 1 10 HYP HB2 0.000 . 3.500 2.232 2.205 2.251 . 0 0 "[ . 1 . 2]" 1
99 1 10 HYP HD22 1 10 HYP HG 0.000 . 2.700 2.837 2.814 2.866 0.166 19 0 "[ . 1 . 2]" 1
100 1 10 HYP HB2 1 10 HYP HG 0.000 . 3.500 2.945 2.904 2.976 . 0 0 "[ . 1 . 2]" 1
101 1 3 SER QB 1 10 HYP HB2 0.000 . 7.000 5.432 5.093 5.597 . 0 0 "[ . 1 . 2]" 1
102 1 10 HYP HB2 1 10 HYP HD22 0.000 . 5.000 3.778 3.646 3.860 . 0 0 "[ . 1 . 2]" 1
103 1 10 HYP HB2 1 12 GLN H 0.000 . 4.500 2.388 2.056 2.705 . 0 0 "[ . 1 . 2]" 1
104 1 11 HYP HA 1 13 CYS H 0.000 . 6.000 5.974 5.815 6.056 0.056 2 0 "[ . 1 . 2]" 1
105 1 11 HYP HA 1 12 GLN H 0.000 . 2.700 2.182 2.148 2.246 . 0 0 "[ . 1 . 2]" 1
106 1 11 HYP HA 1 11 HYP HB2 0.000 . 3.500 2.251 2.225 2.276 . 0 0 "[ . 1 . 2]" 1
107 1 11 HYP HD22 1 11 HYP HG 0.000 . 3.500 2.954 2.895 3.007 . 0 0 "[ . 1 . 2]" 1
108 1 11 HYP HB2 1 11 HYP HG 0.000 . 3.500 2.942 2.882 2.996 . 0 0 "[ . 1 . 2]" 1
109 1 11 HYP HB2 1 11 HYP HD1 0.000 . 6.000 2.356 2.047 3.326 . 0 0 "[ . 1 . 2]" 1
110 1 11 HYP HB2 1 12 GLN H 0.000 . 4.500 3.226 3.050 3.329 . 0 0 "[ . 1 . 2]" 1
111 1 12 GLN H 1 13 CYS H 0.000 . 5.000 4.579 4.502 4.638 . 0 0 "[ . 1 . 2]" 1
112 1 12 GLN HA 1 13 CYS H 0.000 . 2.700 2.192 2.135 2.267 . 0 0 "[ . 1 . 2]" 1
113 1 12 GLN QG 1 13 CYS H 0.000 . 5.000 3.644 2.584 4.558 . 0 0 "[ . 1 . 2]" 1
114 1 12 GLN QB 1 13 CYS H 0.000 . 5.000 3.482 3.131 3.843 . 0 0 "[ . 1 . 2]" 1
115 1 12 GLN H 1 12 GLN HA 0.000 . 2.700 2.755 2.726 2.797 0.097 18 0 "[ . 1 . 2]" 1
116 1 12 GLN H 1 12 GLN QG 0.000 . 4.500 2.981 1.937 4.007 . 0 0 "[ . 1 . 2]" 1
117 1 12 GLN H 1 12 GLN QB 0.000 . 3.700 2.370 2.128 2.654 . 0 0 "[ . 1 . 2]" 1
118 1 13 CYS H 1 14 CYS H 0.000 . 5.000 4.555 4.529 4.589 . 0 0 "[ . 1 . 2]" 1
119 1 13 CYS HA 1 14 CYS H 0.000 . 2.700 2.085 2.034 2.139 . 0 0 "[ . 1 . 2]" 1
120 1 13 CYS HB2 1 14 CYS H 0.000 . 3.500 3.634 3.572 3.704 0.204 18 0 "[ . 1 . 2]" 1
121 1 13 CYS H 1 19 CYS H 0.000 . 5.000 5.035 5.002 5.077 0.077 14 0 "[ . 1 . 2]" 1
122 1 13 CYS HB2 1 19 CYS H 0.000 . 5.000 4.456 4.313 4.620 . 0 0 "[ . 1 . 2]" 1
123 1 13 CYS H 1 13 CYS HB3 0.000 . 3.500 3.512 3.485 3.543 0.043 18 0 "[ . 1 . 2]" 1
124 1 13 CYS H 1 13 CYS HB2 0.000 . 3.500 3.050 2.981 3.120 . 0 0 "[ . 1 . 2]" 1
125 1 3 SER H 1 13 CYS HA 0.000 . 2.700 2.199 1.988 2.430 . 0 0 "[ . 1 . 2]" 1
126 1 13 CYS HB3 1 17 LEU H 0.000 . 5.000 4.683 4.515 4.771 . 0 0 "[ . 1 . 2]" 1
127 1 13 CYS HB2 1 17 LEU H 0.000 . 5.000 4.168 3.986 4.312 . 0 0 "[ . 1 . 2]" 1
128 1 13 CYS HA 1 13 CYS HB3 0.000 . 2.700 2.252 2.225 2.274 . 0 0 "[ . 1 . 2]" 1
129 1 12 GLN HA 1 13 CYS HB3 0.000 . 6.000 5.638 5.590 5.718 . 0 0 "[ . 1 . 2]" 1
130 1 12 GLN HA 1 13 CYS HB2 0.000 . 6.000 5.165 5.079 5.253 . 0 0 "[ . 1 . 2]" 1
131 1 3 SER QB 1 13 CYS HB3 0.000 . 5.000 3.582 3.259 3.958 . 0 0 "[ . 1 . 2]" 1
132 1 3 SER QB 1 13 CYS HB2 0.000 . 6.000 4.622 4.363 5.062 . 0 0 "[ . 1 . 2]" 1
133 1 13 CYS HB3 1 27 CYS HB3 0.000 . 3.500 2.407 2.345 2.536 . 0 0 "[ . 1 . 2]" 1
134 1 13 CYS HB3 1 18 ARG HA 0.000 . 5.000 4.788 4.586 5.056 0.056 16 0 "[ . 1 . 2]" 1
135 1 13 CYS HB2 1 18 ARG HA 0.000 . 5.000 3.545 3.356 3.756 . 0 0 "[ . 1 . 2]" 1
136 1 3 SER H 1 14 CYS H 0.000 . 2.700 2.775 2.713 2.846 0.146 11 0 "[ . 1 . 2]" 1
137 1 14 CYS H 1 15 MET H 0.000 . 5.000 4.610 4.571 4.648 . 0 0 "[ . 1 . 2]" 1
138 1 14 CYS H 1 14 CYS HB3 0.000 . 3.500 3.562 3.547 3.580 0.080 11 0 "[ . 1 . 2]" 1
139 1 14 CYS H 1 14 CYS HB2 0.000 . 3.500 2.560 2.487 2.723 . 0 0 "[ . 1 . 2]" 1
140 1 3 SER H 1 14 CYS HA 0.000 . 5.000 4.233 4.152 4.370 . 0 0 "[ . 1 . 2]" 1
141 1 14 CYS HA 1 15 MET H 0.000 . 2.700 2.429 2.368 2.475 . 0 0 "[ . 1 . 2]" 1
142 1 14 CYS HB3 1 15 MET H 0.000 . 2.700 2.302 2.179 2.439 . 0 0 "[ . 1 . 2]" 1
143 1 14 CYS HB2 1 15 MET H 0.000 . 3.500 3.416 3.221 3.521 0.021 8 0 "[ . 1 . 2]" 1
144 1 14 CYS HA 1 14 CYS HB3 0.000 . 2.700 2.468 2.388 2.512 . 0 0 "[ . 1 . 2]" 1
145 1 14 CYS HA 1 17 LEU QD 0.000 . 7.500 4.515 4.123 4.667 . 0 0 "[ . 1 . 2]" 1
146 1 15 MET H 1 16 GLY H 0.000 . 5.000 4.524 4.375 4.557 . 0 0 "[ . 1 . 2]" 1
147 1 15 MET HA 1 16 GLY H 0.000 . 2.700 2.106 2.028 2.144 . 0 0 "[ . 1 . 2]" 1
148 1 15 MET QG 1 16 GLY H 0.000 . 6.000 2.715 2.452 3.195 . 0 0 "[ . 1 . 2]" 1
149 1 15 MET HB2 1 16 GLY H 0.000 . 5.000 4.294 4.208 4.379 . 0 0 "[ . 1 . 2]" 1
150 1 15 MET HB3 1 16 GLY H 0.000 . 5.000 4.128 4.024 4.263 . 0 0 "[ . 1 . 2]" 1
151 1 15 MET H 1 15 MET HA 0.000 . 2.700 2.796 2.777 2.827 0.127 16 0 "[ . 1 . 2]" 1
152 1 15 MET H 1 15 MET HB2 0.000 . 2.700 2.365 2.264 2.550 . 0 0 "[ . 1 . 2]" 1
153 1 15 MET H 1 15 MET HB3 0.000 . 2.700 2.671 2.473 2.751 0.051 7 0 "[ . 1 . 2]" 1
154 1 15 MET HA 1 17 LEU H 0.000 . 3.500 3.571 3.525 3.751 0.251 16 0 "[ . 1 . 2]" 1
155 1 16 GLY H 1 17 LEU H 0.000 . 2.700 2.742 2.580 2.792 0.092 4 0 "[ . 1 . 2]" 1
156 1 16 GLY H 1 16 GLY HA2 0.000 . 2.700 2.409 2.374 2.593 . 0 0 "[ . 1 . 2]" 1
157 1 16 GLY H 1 16 GLY HA3 0.000 . 2.700 2.948 2.935 2.961 0.261 8 0 "[ . 1 . 2]" 1
158 1 16 GLY HA2 1 17 LEU H 0.000 . 3.500 3.496 3.478 3.512 0.012 12 0 "[ . 1 . 2]" 1
159 1 16 GLY HA3 1 17 LEU H 0.000 . 3.500 2.978 2.633 3.057 . 0 0 "[ . 1 . 2]" 1
160 1 16 GLY QA 1 17 LEU HG 0.000 . 6.000 4.350 4.085 5.440 . 0 0 "[ . 1 . 2]" 1
161 1 17 LEU HB3 1 28 ILE H 0.000 . 3.500 3.607 3.509 3.670 0.170 12 0 "[ . 1 . 2]" 1
162 1 17 LEU MD1 1 28 ILE H 0.000 . 6.500 4.699 4.094 5.374 . 0 0 "[ . 1 . 2]" 1
163 1 17 LEU MD2 1 28 ILE H 0.000 . 6.500 3.502 2.645 5.541 . 0 0 "[ . 1 . 2]" 1
164 1 17 LEU H 1 18 ARG H 0.000 . 5.000 4.486 4.423 4.527 . 0 0 "[ . 1 . 2]" 1
165 1 17 LEU HA 1 18 ARG H 0.000 . 2.700 2.282 2.243 2.335 . 0 0 "[ . 1 . 2]" 1
166 1 17 LEU HB2 1 18 ARG H 0.000 . 3.500 3.507 3.399 3.617 0.117 1 0 "[ . 1 . 2]" 1
167 1 17 LEU HG 1 18 ARG H 0.000 . 5.000 4.302 3.665 4.818 . 0 0 "[ . 1 . 2]" 1
168 1 17 LEU MD1 1 18 ARG H 0.000 . 6.500 4.250 3.428 4.567 . 0 0 "[ . 1 . 2]" 1
169 1 17 LEU MD2 1 18 ARG H 0.000 . 6.500 3.310 2.960 4.608 . 0 0 "[ . 1 . 2]" 1
170 1 6 GLY H 1 17 LEU MD1 0.000 . 6.500 4.405 3.785 5.148 . 0 0 "[ . 1 . 2]" 1
171 1 6 GLY H 1 17 LEU MD2 0.000 . 6.500 4.367 3.397 5.141 . 0 0 "[ . 1 . 2]" 1
172 1 14 CYS H 1 17 LEU HG 0.000 . 6.000 4.721 3.846 5.817 . 0 0 "[ . 1 . 2]" 1
173 1 14 CYS H 1 17 LEU HB3 0.000 . 5.000 4.509 4.396 4.688 . 0 0 "[ . 1 . 2]" 1
174 1 14 CYS H 1 17 LEU HB2 0.000 . 3.500 3.347 3.205 3.490 . 0 0 "[ . 1 . 2]" 1
175 1 14 CYS H 1 17 LEU QD 0.000 . 7.500 2.694 2.327 3.091 . 0 0 "[ . 1 . 2]" 1
176 1 17 LEU QD 1 29 GLY H 0.000 . 7.500 3.633 3.473 3.785 . 0 0 "[ . 1 . 2]" 1
177 1 5 ARG H 1 17 LEU MD1 0.000 . 6.500 2.559 2.254 3.001 . 0 0 "[ . 1 . 2]" 1
178 1 5 ARG H 1 17 LEU MD2 0.000 . 6.500 3.183 2.371 3.493 . 0 0 "[ . 1 . 2]" 1
179 1 17 LEU QD 1 30 ALA H 0.000 . 6.000 4.099 3.723 4.636 . 0 0 "[ . 1 . 2]" 1
180 1 17 LEU H 1 17 LEU HA 0.000 . 2.700 2.914 2.858 2.929 0.229 6 0 "[ . 1 . 2]" 1
181 1 17 LEU H 1 17 LEU HB3 0.000 . 3.500 3.630 3.533 3.667 0.167 13 0 "[ . 1 . 2]" 1
182 1 17 LEU H 1 17 LEU HB2 0.000 . 2.700 2.426 2.292 2.508 . 0 0 "[ . 1 . 2]" 1
183 1 17 LEU H 1 17 LEU HG 0.000 . 3.500 3.028 2.527 3.966 0.466 16 0 "[ . 1 . 2]" 1
184 1 5 ARG HE 1 17 LEU QD 0.000 . 7.500 3.945 2.195 4.561 . 0 0 "[ . 1 . 2]" 1
185 1 17 LEU HA 1 17 LEU HG 0.000 . 3.500 2.887 2.197 3.423 . 0 0 "[ . 1 . 2]" 1
186 1 17 LEU QD 1 28 ILE HA 0.000 . 7.500 2.936 2.496 3.594 . 0 0 "[ . 1 . 2]" 1
187 1 14 CYS HB3 1 17 LEU QD 0.000 . 6.000 4.071 3.793 4.346 . 0 0 "[ . 1 . 2]" 1
188 1 14 CYS HB2 1 17 LEU QD 0.000 . 6.000 2.717 2.458 2.994 . 0 0 "[ . 1 . 2]" 1
189 1 13 CYS HB2 1 17 LEU HB2 0.000 . 2.700 2.322 1.975 2.506 . 0 0 "[ . 1 . 2]" 1
190 1 13 CYS HB3 1 17 LEU HB2 0.000 . 3.500 2.307 2.193 2.448 . 0 0 "[ . 1 . 2]" 1
191 1 13 CYS HB2 1 17 LEU HB3 0.000 . 2.700 2.653 2.365 2.820 0.120 15 0 "[ . 1 . 2]" 1
192 1 13 CYS HB3 1 17 LEU HB3 0.000 . 3.500 2.243 2.116 2.382 . 0 0 "[ . 1 . 2]" 1
193 1 13 CYS HB3 1 17 LEU HG 0.000 . 5.000 4.182 2.968 4.624 . 0 0 "[ . 1 . 2]" 1
194 1 13 CYS HB2 1 17 LEU HG 0.000 . 5.000 4.733 3.955 5.098 0.098 17 0 "[ . 1 . 2]" 1
195 1 13 CYS HB3 1 17 LEU MD1 0.000 . 5.000 2.763 2.136 4.239 . 0 0 "[ . 1 . 2]" 1
196 1 13 CYS HB2 1 17 LEU MD1 0.000 . 5.000 3.770 3.392 4.560 . 0 0 "[ . 1 . 2]" 1
197 1 13 CYS HB3 1 17 LEU MD2 0.000 . 6.500 3.622 2.646 4.255 . 0 0 "[ . 1 . 2]" 1
198 1 17 LEU HB3 1 27 CYS HB3 0.000 . 3.500 2.338 2.213 2.431 . 0 0 "[ . 1 . 2]" 1
199 1 17 LEU HB3 1 27 CYS HB2 0.000 . 3.500 3.549 3.386 3.611 0.111 4 0 "[ . 1 . 2]" 1
200 1 17 LEU HG 1 27 CYS HB3 0.000 . 5.000 4.654 2.819 5.027 0.027 14 0 "[ . 1 . 2]" 1
201 1 17 LEU HG 1 27 CYS HB2 0.000 . 5.000 5.125 3.108 5.384 0.384 7 0 "[ . 1 . 2]" 1
202 1 17 LEU MD1 1 27 CYS HB3 0.000 . 5.000 3.305 2.578 4.137 . 0 0 "[ . 1 . 2]" 1
203 1 17 LEU MD1 1 27 CYS HB2 0.000 . 5.000 3.167 2.370 4.335 . 0 0 "[ . 1 . 2]" 1
204 1 17 LEU MD2 1 27 CYS HB3 0.000 . 5.000 3.060 2.014 3.956 . 0 0 "[ . 1 . 2]" 1
205 1 17 LEU MD2 1 27 CYS HB2 0.000 . 5.000 3.313 2.291 4.080 . 0 0 "[ . 1 . 2]" 1
206 1 18 ARG H 1 28 ILE H 0.000 . 2.700 2.818 2.766 2.847 0.147 20 0 "[ . 1 . 2]" 1
207 1 18 ARG H 1 19 CYS H 0.000 . 5.000 4.241 4.178 4.278 . 0 0 "[ . 1 . 2]" 1
208 1 18 ARG H 1 30 ALA H 0.000 . 5.000 3.996 3.836 4.160 . 0 0 "[ . 1 . 2]" 1
209 1 18 ARG H 1 18 ARG HB2 0.000 . 3.500 3.665 3.567 3.713 0.213 2 0 "[ . 1 . 2]" 1
210 1 18 ARG H 1 18 ARG HB3 0.000 . 3.500 3.610 3.552 3.727 0.227 8 0 "[ . 1 . 2]" 1
211 1 18 ARG H 1 18 ARG HG2 0.000 . 3.500 2.743 2.560 3.028 . 0 0 "[ . 1 . 2]" 1
212 1 18 ARG H 1 18 ARG HG3 0.000 . 3.500 2.185 2.110 2.280 . 0 0 "[ . 1 . 2]" 1
213 1 18 ARG HA 1 19 CYS H 0.000 . 2.700 2.176 2.112 2.256 . 0 0 "[ . 1 . 2]" 1
214 1 18 ARG HB2 1 19 CYS H 0.000 . 3.500 2.908 2.745 3.196 . 0 0 "[ . 1 . 2]" 1
215 1 18 ARG HB3 1 19 CYS H 0.000 . 3.500 3.627 3.544 3.674 0.174 2 0 "[ . 1 . 2]" 1
216 1 18 ARG HG2 1 19 CYS H 0.000 . 5.000 5.150 5.094 5.211 0.211 7 0 "[ . 1 . 2]" 1
217 1 18 ARG HG3 1 19 CYS H 0.000 . 5.000 4.558 4.403 4.900 . 0 0 "[ . 1 . 2]" 1
218 1 18 ARG HB2 1 18 ARG HE 0.000 . 5.000 3.059 2.021 4.419 . 0 0 "[ . 1 . 2]" 1
219 1 18 ARG HB3 1 18 ARG HE 0.000 . 5.000 3.764 2.194 4.649 . 0 0 "[ . 1 . 2]" 1
220 1 18 ARG HE 1 18 ARG HG2 0.000 . 3.500 3.121 2.446 3.587 0.087 20 0 "[ . 1 . 2]" 1
221 1 18 ARG HE 1 18 ARG HG3 0.000 . 3.500 2.587 2.245 3.589 0.089 9 0 "[ . 1 . 2]" 1
222 1 18 ARG QD 1 30 ALA HA 0.000 . 4.500 2.255 1.977 2.699 . 0 0 "[ . 1 . 2]" 1
223 1 18 ARG HB2 1 30 ALA HA 0.000 . 5.000 5.027 4.798 5.136 0.136 3 0 "[ . 1 . 2]" 1
224 1 18 ARG HB3 1 30 ALA HA 0.000 . 5.000 4.419 4.199 4.614 . 0 0 "[ . 1 . 2]" 1
225 1 18 ARG HG2 1 30 ALA HA 0.000 . 5.000 2.786 2.492 3.052 . 0 0 "[ . 1 . 2]" 1
226 1 18 ARG HG3 1 30 ALA HA 0.000 . 5.000 3.888 3.511 4.091 . 0 0 "[ . 1 . 2]" 1
227 1 18 ARG QD 1 30 ALA MB 0.000 . 7.500 2.716 2.335 3.289 . 0 0 "[ . 1 . 2]" 1
228 1 18 ARG QD 1 28 ILE MD 0.000 . 7.500 3.169 2.435 3.872 . 0 0 "[ . 1 . 2]" 1
229 1 19 CYS H 1 28 ILE H 0.000 . 6.000 5.043 4.995 5.076 . 0 0 "[ . 1 . 2]" 1
230 1 19 CYS H 1 20 GLY H 0.000 . 5.000 4.337 4.255 4.446 . 0 0 "[ . 1 . 2]" 1
231 1 19 CYS H 1 27 CYS HA 0.000 . 5.000 4.747 4.601 4.839 . 0 0 "[ . 1 . 2]" 1
232 1 19 CYS H 1 19 CYS HB2 0.000 . 3.500 2.426 2.312 2.658 . 0 0 "[ . 1 . 2]" 1
233 1 19 CYS H 1 19 CYS HB3 0.000 . 3.500 2.668 2.470 2.846 . 0 0 "[ . 1 . 2]" 1
234 1 19 CYS HA 1 20 GLY H 0.000 . 2.700 2.209 2.133 2.249 . 0 0 "[ . 1 . 2]" 1
235 1 9 CYS QB 1 19 CYS QB 0.000 . 5.500 2.781 2.517 2.945 . 0 0 "[ . 1 . 2]" 1
236 1 19 CYS HA 1 27 CYS HA 0.000 . 2.700 2.430 2.175 2.587 . 0 0 "[ . 1 . 2]" 1
237 1 20 GLY H 1 28 ILE H 0.000 . 3.500 3.120 2.945 3.407 . 0 0 "[ . 1 . 2]" 1
238 1 20 GLY H 1 21 ARG H 0.000 . 5.000 4.277 3.888 4.530 . 0 0 "[ . 1 . 2]" 1
239 1 20 GLY QA 1 21 ARG H 0.000 . 3.700 2.176 2.046 2.339 . 0 0 "[ . 1 . 2]" 1
240 1 20 GLY QA 1 26 LYS H 0.000 . 6.000 3.740 3.559 4.085 . 0 0 "[ . 1 . 2]" 1
241 1 20 GLY HA2 1 28 ILE HG12 0.000 . 5.000 5.038 4.953 5.134 0.134 2 0 "[ . 1 . 2]" 1
242 1 20 GLY HA3 1 28 ILE HG12 0.000 . 5.000 4.658 4.332 4.799 . 0 0 "[ . 1 . 2]" 1
243 1 20 GLY HA2 1 28 ILE HG13 0.000 . 5.000 4.810 4.548 5.086 0.086 2 0 "[ . 1 . 2]" 1
244 1 20 GLY HA3 1 28 ILE HG13 0.000 . 5.000 4.369 4.147 4.550 . 0 0 "[ . 1 . 2]" 1
245 1 20 GLY HA2 1 28 ILE MG 0.000 . 6.500 4.458 4.125 4.981 . 0 0 "[ . 1 . 2]" 1
246 1 20 GLY HA3 1 28 ILE MG 0.000 . 6.500 3.209 2.852 3.608 . 0 0 "[ . 1 . 2]" 1
247 1 20 GLY HA2 1 28 ILE MD 0.000 . 4.200 2.420 2.235 2.674 . 0 0 "[ . 1 . 2]" 1
248 1 20 GLY HA3 1 28 ILE MD 0.000 . 4.200 1.955 1.840 2.007 . 0 0 "[ . 1 . 2]" 1
249 1 21 ARG H 1 21 ARG HA 0.000 . 2.700 2.786 2.288 2.860 0.160 6 0 "[ . 1 . 2]" 1
250 1 21 ARG H 1 21 ARG HB2 0.000 . 3.500 2.665 2.059 3.580 0.080 14 0 "[ . 1 . 2]" 1
251 1 21 ARG H 1 21 ARG HB3 0.000 . 3.500 2.985 2.272 3.761 0.261 2 0 "[ . 1 . 2]" 1
252 1 21 ARG H 1 21 ARG QG 0.000 . 4.500 3.224 1.892 4.054 . 0 0 "[ . 1 . 2]" 1
253 1 21 ARG HA 1 25 GLN HG2 0.000 . 5.000 2.900 2.243 4.765 . 0 0 "[ . 1 . 2]" 1
254 1 21 ARG HA 1 25 GLN HG3 0.000 . 5.000 4.372 3.739 5.195 0.195 2 0 "[ . 1 . 2]" 1
255 1 22 GLY HA2 1 23 ASN H 0.000 . 3.500 2.774 2.183 3.542 0.042 2 0 "[ . 1 . 2]" 1
256 1 22 GLY HA3 1 23 ASN H 0.000 . 3.500 2.535 2.138 3.549 0.049 14 0 "[ . 1 . 2]" 1
257 1 23 ASN HA 1 25 GLN H 0.000 . 2.700 2.669 1.959 3.085 0.385 14 0 "[ . 1 . 2]" 1
258 1 23 ASN H 1 23 ASN HB2 0.000 . 3.500 3.178 2.242 3.722 0.222 12 0 "[ . 1 . 2]" 1
259 1 23 ASN H 1 23 ASN HB3 0.000 . 3.500 3.284 2.751 3.571 0.071 12 0 "[ . 1 . 2]" 1
260 1 23 ASN HA 1 24 PRO HA 0.000 . 2.700 2.033 1.969 2.225 . 0 0 "[ . 1 . 2]" 1
261 1 23 ASN HB2 1 24 PRO HA 0.000 . 5.000 4.270 2.827 4.759 . 0 0 "[ . 1 . 2]" 1
262 1 23 ASN HB3 1 24 PRO HA 0.000 . 5.000 4.223 2.889 4.746 . 0 0 "[ . 1 . 2]" 1
263 1 23 ASN QB 1 24 PRO QD 0.000 . 5.500 4.086 3.742 4.374 . 0 0 "[ . 1 . 2]" 1
264 1 24 PRO HA 1 25 GLN H 0.000 . 2.700 2.179 2.129 2.209 . 0 0 "[ . 1 . 2]" 1
265 1 24 PRO QB 1 25 GLN H 0.000 . 4.500 3.199 3.060 3.616 . 0 0 "[ . 1 . 2]" 1
266 1 23 ASN H 1 24 PRO HA 0.000 . 5.000 4.434 3.366 4.909 . 0 0 "[ . 1 . 2]" 1
267 1 23 ASN HA 1 24 PRO HB2 0.000 . 5.000 4.532 4.473 4.623 . 0 0 "[ . 1 . 2]" 1
268 1 23 ASN HA 1 24 PRO HB3 0.000 . 5.000 4.202 3.784 4.404 . 0 0 "[ . 1 . 2]" 1
269 1 24 PRO HA 1 24 PRO HB2 0.000 . 2.700 2.776 2.739 2.801 0.101 20 0 "[ . 1 . 2]" 1
270 1 24 PRO HA 1 24 PRO HB3 0.000 . 2.700 2.246 2.234 2.278 . 0 0 "[ . 1 . 2]" 1
271 1 25 GLN H 1 26 LYS H 0.000 . 5.000 4.597 4.311 4.711 . 0 0 "[ . 1 . 2]" 1
272 1 25 GLN H 1 25 GLN HG2 0.000 . 3.500 3.415 1.873 3.778 0.278 14 0 "[ . 1 . 2]" 1
273 1 25 GLN H 1 25 GLN HG3 0.000 . 3.500 2.322 1.898 3.550 0.050 14 0 "[ . 1 . 2]" 1
274 1 25 GLN H 1 25 GLN QB 0.000 . 3.700 2.486 2.036 2.845 . 0 0 "[ . 1 . 2]" 1
275 1 25 GLN HA 1 26 LYS H 0.000 . 2.700 2.293 2.051 2.539 . 0 0 "[ . 1 . 2]" 1
276 1 25 GLN HG2 1 26 LYS H 0.000 . 5.000 4.200 2.791 4.900 . 0 0 "[ . 1 . 2]" 1
277 1 25 GLN HG3 1 26 LYS H 0.000 . 5.000 4.804 4.032 5.037 0.037 16 0 "[ . 1 . 2]" 1
278 1 25 GLN QB 1 26 LYS H 0.000 . 4.500 2.833 2.230 3.699 . 0 0 "[ . 1 . 2]" 1
279 1 25 GLN HA 1 25 GLN HG2 0.000 . 3.500 2.682 2.005 3.668 0.168 9 0 "[ . 1 . 2]" 1
280 1 25 GLN HA 1 25 GLN HG3 0.000 . 3.500 2.997 2.757 3.670 0.170 9 0 "[ . 1 . 2]" 1
281 1 20 GLY H 1 26 LYS H 0.000 . 5.000 3.982 3.620 4.175 . 0 0 "[ . 1 . 2]" 1
282 1 26 LYS QB 1 27 CYS H 0.000 . 4.500 3.285 2.911 3.821 . 0 0 "[ . 1 . 2]" 1
283 1 26 LYS HG2 1 27 CYS H 0.000 . 5.000 3.395 2.460 3.917 . 0 0 "[ . 1 . 2]" 1
284 1 26 LYS HG3 1 27 CYS H 0.000 . 5.000 4.160 3.314 4.987 . 0 0 "[ . 1 . 2]" 1
285 1 26 LYS H 1 27 CYS H 0.000 . 5.000 4.275 4.133 4.412 . 0 0 "[ . 1 . 2]" 1
286 1 22 GLY H 1 26 LYS H 0.000 . 5.000 4.515 2.913 5.340 0.340 14 0 "[ . 1 . 2]" 1
287 1 26 LYS H 1 26 LYS HG2 0.000 . 5.000 4.788 4.280 5.113 0.113 3 0 "[ . 1 . 2]" 1
288 1 26 LYS H 1 26 LYS HG3 0.000 . 5.000 4.254 3.727 5.017 0.017 1 0 "[ . 1 . 2]" 1
289 1 26 LYS HA 1 26 LYS HG2 0.000 . 3.500 2.605 2.212 3.234 . 0 0 "[ . 1 . 2]" 1
290 1 26 LYS HA 1 26 LYS HG3 0.000 . 3.500 2.494 2.056 3.072 . 0 0 "[ . 1 . 2]" 1
291 1 8 ARG HA 1 26 LYS HG2 0.000 . 5.000 4.534 3.412 5.079 0.079 20 0 "[ . 1 . 2]" 1
292 1 8 ARG HA 1 26 LYS HG3 0.000 . 5.000 4.515 3.802 5.055 0.055 1 0 "[ . 1 . 2]" 1
293 1 27 CYS H 1 28 ILE H 0.000 . 5.000 4.545 4.510 4.576 . 0 0 "[ . 1 . 2]" 1
294 1 27 CYS HA 1 28 ILE H 0.000 . 2.700 2.196 2.144 2.237 . 0 0 "[ . 1 . 2]" 1
295 1 27 CYS HB3 1 28 ILE H 0.000 . 3.500 2.717 2.622 2.839 . 0 0 "[ . 1 . 2]" 1
296 1 27 CYS HB2 1 28 ILE H 0.000 . 5.000 3.765 3.661 3.897 . 0 0 "[ . 1 . 2]" 1
297 1 6 GLY H 1 27 CYS HB3 0.000 . 5.000 4.706 4.063 4.950 . 0 0 "[ . 1 . 2]" 1
298 1 6 GLY H 1 27 CYS HB2 0.000 . 5.000 3.164 2.612 3.415 . 0 0 "[ . 1 . 2]" 1
299 1 27 CYS H 1 27 CYS HA 0.000 . 2.700 2.875 2.847 2.899 0.199 4 0 "[ . 1 . 2]" 1
300 1 27 CYS H 1 27 CYS HB3 0.000 . 3.500 3.616 3.578 3.647 0.147 14 0 "[ . 1 . 2]" 1
301 1 27 CYS H 1 27 CYS HB2 0.000 . 2.700 2.658 2.587 2.747 0.047 14 0 "[ . 1 . 2]" 1
302 1 8 ARG H 1 27 CYS HB2 0.000 . 6.000 5.953 5.670 6.286 0.286 13 0 "[ . 1 . 2]" 1
303 1 7 SER H 1 27 CYS HB2 0.000 . 3.500 3.520 3.431 3.600 0.100 13 0 "[ . 1 . 2]" 1
304 1 18 ARG H 1 27 CYS QB 0.000 . 6.000 3.247 3.147 3.329 . 0 0 "[ . 1 . 2]" 1
305 1 7 SER H 1 27 CYS H 0.000 . 5.000 3.333 3.038 3.868 . 0 0 "[ . 1 . 2]" 1
306 1 28 ILE H 1 29 GLY H 0.000 . 5.000 4.271 4.215 4.321 . 0 0 "[ . 1 . 2]" 1
307 1 28 ILE H 1 28 ILE HG12 0.000 . 3.500 2.568 2.216 2.900 . 0 0 "[ . 1 . 2]" 1
308 1 28 ILE H 1 28 ILE HG13 0.000 . 3.500 3.806 3.659 3.902 0.402 14 0 "[ . 1 . 2]" 1
309 1 18 ARG H 1 28 ILE QG 0.000 . 6.000 3.383 3.077 3.697 . 0 0 "[ . 1 . 2]" 1
310 1 18 ARG H 1 28 ILE MG 0.000 . 6.500 5.274 5.182 5.377 . 0 0 "[ . 1 . 2]" 1
311 1 6 GLY H 1 28 ILE HA 0.000 . 5.000 4.780 4.091 5.048 0.048 10 0 "[ . 1 . 2]" 1
312 1 20 GLY H 1 28 ILE HG12 0.000 . 5.000 4.559 4.269 4.872 . 0 0 "[ . 1 . 2]" 1
313 1 20 GLY H 1 28 ILE HG13 0.000 . 5.000 5.115 5.072 5.162 0.162 17 0 "[ . 1 . 2]" 1
314 1 20 GLY H 1 28 ILE MG 0.000 . 6.500 3.811 3.522 4.144 . 0 0 "[ . 1 . 2]" 1
315 1 20 GLY H 1 28 ILE MD 0.000 . 6.500 2.214 2.151 2.288 . 0 0 "[ . 1 . 2]" 1
316 1 28 ILE HA 1 29 GLY H 0.000 . 3.500 2.726 2.640 2.834 . 0 0 "[ . 1 . 2]" 1
317 1 28 ILE HB 1 29 GLY H 0.000 . 2.700 2.046 1.940 2.162 . 0 0 "[ . 1 . 2]" 1
318 1 28 ILE HG12 1 29 GLY H 0.000 . 3.500 3.167 2.918 3.393 . 0 0 "[ . 1 . 2]" 1
319 1 28 ILE HG13 1 29 GLY H 0.000 . 3.500 3.628 3.539 3.705 0.205 12 0 "[ . 1 . 2]" 1
320 1 28 ILE MG 1 29 GLY H 0.000 . 5.000 3.640 3.527 3.743 . 0 0 "[ . 1 . 2]" 1
321 1 28 ILE MD 1 29 GLY H 0.000 . 5.000 4.354 4.244 4.433 . 0 0 "[ . 1 . 2]" 1
322 1 28 ILE HA 1 28 ILE HB 0.000 . 2.700 2.505 2.460 2.571 . 0 0 "[ . 1 . 2]" 1
323 1 18 ARG HE 1 28 ILE MD 0.000 . 6.500 2.880 1.821 5.101 . 0 0 "[ . 1 . 2]" 1
324 1 18 ARG H 1 29 GLY HA2 0.000 . 5.000 3.357 3.222 3.431 . 0 0 "[ . 1 . 2]" 1
325 1 18 ARG H 1 29 GLY HA3 0.000 . 5.000 4.973 4.850 5.037 0.037 4 0 "[ . 1 . 2]" 1
326 1 29 GLY QA 1 31 HIS H 0.000 . 6.000 3.465 3.116 3.623 . 0 0 "[ . 1 . 2]" 1
327 1 29 GLY H 1 30 ALA H 0.000 . 5.000 4.488 4.431 4.535 . 0 0 "[ . 1 . 2]" 1
328 1 29 GLY H 1 29 GLY HA2 0.000 . 2.700 2.952 2.940 2.969 0.269 11 0 "[ . 1 . 2]" 1
329 1 29 GLY H 1 29 GLY HA3 0.000 . 2.700 2.448 2.415 2.490 . 0 0 "[ . 1 . 2]" 1
330 1 29 GLY HA2 1 30 ALA H 0.000 . 3.500 2.130 2.102 2.167 . 0 0 "[ . 1 . 2]" 1
331 1 29 GLY HA3 1 30 ALA H 0.000 . 3.500 2.992 2.911 3.094 . 0 0 "[ . 1 . 2]" 1
332 1 17 LEU HA 1 29 GLY HA2 0.000 . 3.500 1.987 1.961 2.035 . 0 0 "[ . 1 . 2]" 1
333 1 17 LEU HA 1 29 GLY HA3 0.000 . 3.500 3.657 3.603 3.714 0.214 2 0 "[ . 1 . 2]" 1
334 1 17 LEU QD 1 29 GLY HA2 0.000 . 5.200 2.673 2.157 3.319 . 0 0 "[ . 1 . 2]" 1
335 1 17 LEU QD 1 29 GLY HA3 0.000 . 5.200 3.350 2.843 3.962 . 0 0 "[ . 1 . 2]" 1
336 1 29 GLY QA 1 32 CGU HB2 0.000 . 7.000 2.246 1.934 3.012 . 0 0 "[ . 1 . 2]" 1
337 1 30 ALA H 1 31 HIS H 0.000 . 2.700 2.264 2.043 2.553 . 0 0 "[ . 1 . 2]" 1
338 1 30 ALA HA 1 31 HIS H 0.000 . 3.500 3.468 3.438 3.488 . 0 0 "[ . 1 . 2]" 1
339 1 30 ALA MB 1 31 HIS H 0.000 . 4.500 2.438 2.236 2.797 . 0 0 "[ . 1 . 2]" 1
340 1 17 LEU HA 1 30 ALA H 0.000 . 2.700 2.753 2.588 2.874 0.174 5 0 "[ . 1 . 2]" 1
341 1 18 ARG HE 1 30 ALA HA 0.000 . 5.000 3.838 2.276 5.017 0.017 20 0 "[ . 1 . 2]" 1
342 1 18 ARG HE 1 30 ALA MB 0.000 . 6.500 4.100 1.997 5.369 . 0 0 "[ . 1 . 2]" 1
343 1 31 HIS H 1 31 HIS HB2 0.000 . 3.500 2.464 2.226 2.924 . 0 0 "[ . 1 . 2]" 1
344 1 31 HIS H 1 31 HIS HB3 0.000 . 3.500 2.973 2.540 3.573 0.073 10 0 "[ . 1 . 2]" 1
345 1 32 CGU HA 1 33 ASP H 0.000 . 2.700 2.502 2.065 3.046 0.346 4 0 "[ . 1 . 2]" 1
346 1 32 CGU HG 1 33 ASP H 0.000 . 5.000 3.419 1.926 4.997 . 0 0 "[ . 1 . 2]" 1
347 1 32 CGU HB2 1 33 ASP H 0.000 . 5.000 3.646 1.765 4.550 . 0 0 "[ . 1 . 2]" 1
348 1 29 GLY H 1 32 CGU HB2 0.000 . 5.000 3.555 2.521 4.645 . 0 0 "[ . 1 . 2]" 1
349 1 32 CGU HB2 1 34 VAL H 0.000 . 5.000 3.852 2.400 4.783 . 0 0 "[ . 1 . 2]" 1
350 1 32 CGU HA 1 32 CGU HB2 0.000 . 3.500 3.043 3.020 3.068 . 0 0 "[ . 1 . 2]" 1
351 1 33 ASP H 1 34 VAL H 0.000 . 3.500 2.733 2.021 3.180 . 0 0 "[ . 1 . 2]" 1
352 1 33 ASP H 1 33 ASP HB2 0.000 . 3.500 2.806 2.303 3.226 . 0 0 "[ . 1 . 2]" 1
353 1 33 ASP H 1 33 ASP HB3 0.000 . 3.500 3.227 2.677 3.775 0.275 20 0 "[ . 1 . 2]" 1
354 1 33 ASP HA 1 34 VAL H 0.000 . 2.700 2.713 2.510 2.834 0.134 9 0 "[ . 1 . 2]" 1
355 1 33 ASP HB2 1 34 VAL H 0.000 . 5.000 4.428 4.128 4.596 . 0 0 "[ . 1 . 2]" 1
356 1 33 ASP HB3 1 34 VAL H 0.000 . 5.000 4.293 4.077 4.600 . 0 0 "[ . 1 . 2]" 1
357 1 34 VAL H 1 34 VAL HB 0.000 . 3.500 2.855 2.407 3.479 . 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 18
_Distance_constraint_stats_list.Viol_count 31
_Distance_constraint_stats_list.Viol_total 24.234
_Distance_constraint_stats_list.Viol_max 0.094
_Distance_constraint_stats_list.Viol_rms 0.0136
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0034
_Distance_constraint_stats_list.Viol_average_violations_only 0.0391
_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 SER 0.112 0.036 13 0 "[ . 1 . 2]"
1 4 GLY 0.009 0.009 9 0 "[ . 1 . 2]"
1 7 SER 0.009 0.009 9 0 "[ . 1 . 2]"
1 12 GLN 0.112 0.036 13 0 "[ . 1 . 2]"
1 14 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 GLY 1.090 0.094 18 0 "[ . 1 . 2]"
1 26 LYS 1.090 0.094 18 0 "[ . 1 . 2]"
1 27 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 ILE 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 3 SER O 1 14 CYS H 0.000 . 2.300 1.938 1.902 2.011 . 0 0 "[ . 1 . 2]" 2
2 1 3 SER O 1 14 CYS N 0.000 . 3.200 2.908 2.873 2.972 . 0 0 "[ . 1 . 2]" 2
3 1 7 SER O 1 27 CYS H 0.000 . 2.300 2.014 1.849 2.199 . 0 0 "[ . 1 . 2]" 2
4 1 7 SER O 1 27 CYS N 0.000 . 3.200 2.931 2.818 3.108 . 0 0 "[ . 1 . 2]" 2
5 1 14 CYS O 1 17 LEU H 0.000 . 2.300 2.082 2.045 2.190 . 0 0 "[ . 1 . 2]" 2
6 1 14 CYS O 1 17 LEU N 0.000 . 3.200 2.979 2.914 3.034 . 0 0 "[ . 1 . 2]" 2
7 1 18 ARG O 1 28 ILE H 0.000 . 2.300 1.973 1.929 2.017 . 0 0 "[ . 1 . 2]" 2
8 1 18 ARG O 1 28 ILE N 0.000 . 3.200 2.928 2.899 2.956 . 0 0 "[ . 1 . 2]" 2
9 1 3 SER H 1 12 GLN O 0.000 . 2.300 2.236 2.026 2.336 0.036 13 0 "[ . 1 . 2]" 2
10 1 3 SER N 1 12 GLN O 0.000 . 3.200 3.130 2.957 3.204 0.004 13 0 "[ . 1 . 2]" 2
11 1 4 GLY O 1 7 SER H 0.000 . 2.300 2.059 1.931 2.275 . 0 0 "[ . 1 . 2]" 2
12 1 4 GLY O 1 7 SER N 0.000 . 3.200 3.007 2.884 3.209 0.009 9 0 "[ . 1 . 2]" 2
13 1 20 GLY O 1 26 LYS H 0.000 . 2.300 2.047 1.956 2.166 . 0 0 "[ . 1 . 2]" 2
14 1 20 GLY O 1 26 LYS N 0.000 . 3.200 3.010 2.926 3.100 . 0 0 "[ . 1 . 2]" 2
15 1 18 ARG H 1 28 ILE O 0.000 . 2.300 1.952 1.905 2.019 . 0 0 "[ . 1 . 2]" 2
16 1 18 ARG N 1 28 ILE O 0.000 . 3.200 2.887 2.848 2.938 . 0 0 "[ . 1 . 2]" 2
17 1 20 GLY H 1 26 LYS O 0.000 . 2.300 2.354 2.306 2.394 0.094 18 0 "[ . 1 . 2]" 2
18 1 20 GLY N 1 26 LYS O 0.000 . 3.200 3.004 2.894 3.113 . 0 0 "[ . 1 . 2]" 2
stop_
save_
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