NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
384382 |
1kj0   |
5274 | cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1kj0
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 223
_Distance_constraint_stats_list.Viol_count 122
_Distance_constraint_stats_list.Viol_total 73.861
_Distance_constraint_stats_list.Viol_max 0.224
_Distance_constraint_stats_list.Viol_rms 0.0186
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0033
_Distance_constraint_stats_list.Viol_average_violations_only 0.0605
_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 2 GLN 0.242 0.162 1 0 "[ . 1]"
1 3 GLU 0.555 0.140 2 0 "[ . 1]"
1 4 CYS 1.485 0.185 9 0 "[ . 1]"
1 5 THR 1.286 0.151 3 0 "[ . 1]"
1 7 GLY 0.691 0.168 7 0 "[ . 1]"
1 8 GLN 0.728 0.224 6 0 "[ . 1]"
1 9 THR 0.760 0.224 6 0 "[ . 1]"
1 10 LYS 0.208 0.067 1 0 "[ . 1]"
1 11 LYS 0.000 0.000 . 0 "[ . 1]"
1 12 GLN 0.193 0.110 1 0 "[ . 1]"
1 13 ASP 0.115 0.110 1 0 "[ . 1]"
1 14 CYS 1.129 0.204 3 0 "[ . 1]"
1 15 ASN 0.732 0.204 3 0 "[ . 1]"
1 16 THR 0.014 0.014 1 0 "[ . 1]"
1 17 CYS 0.230 0.067 1 0 "[ . 1]"
1 18 ASN 0.153 0.055 2 0 "[ . 1]"
1 19 CYS 1.236 0.168 7 0 "[ . 1]"
1 20 THR 1.063 0.191 1 0 "[ . 1]"
1 21 PRO 0.000 0.000 . 0 "[ . 1]"
1 22 THR 0.322 0.110 3 0 "[ . 1]"
1 23 GLY 2.363 0.191 1 0 "[ . 1]"
1 24 VAL 0.093 0.045 5 0 "[ . 1]"
1 25 TRP 0.534 0.087 3 0 "[ . 1]"
1 26 ALA 0.000 0.000 . 0 "[ . 1]"
1 27 CYS 0.000 0.000 . 0 "[ . 1]"
1 28 THR 0.023 0.014 1 0 "[ . 1]"
1 29 ARG 0.009 0.009 9 0 "[ . 1]"
1 30 LYS 0.000 0.000 . 0 "[ . 1]"
1 31 GLY 0.000 0.000 . 0 "[ . 1]"
1 32 CYS 0.555 0.159 2 0 "[ . 1]"
1 33 PRO 0.053 0.019 5 0 "[ . 1]"
1 34 PRO 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 2 GLN H 1 2 GLN QG 1.800 . 5.000 3.702 1.846 4.276 . 0 0 "[ . 1]" 1
2 1 2 GLN H 1 3 GLU HA 1.800 . 5.000 4.700 4.004 5.080 0.080 6 0 "[ . 1]" 1
3 1 2 GLN H 1 3 GLU QG 1.800 . 5.000 3.601 2.721 4.298 . 0 0 "[ . 1]" 1
4 1 2 GLN HA 1 2 GLN QG 1.800 . 5.000 2.517 2.028 3.304 . 0 0 "[ . 1]" 1
5 1 2 GLN HA 1 3 GLU H 1.800 . 5.000 2.697 2.213 3.517 . 0 0 "[ . 1]" 1
6 1 2 GLN HA 1 4 CYS H 1.800 . 5.000 4.222 3.108 5.162 0.162 1 0 "[ . 1]" 1
7 1 2 GLN QG 1 3 GLU H 1.800 . 5.000 3.347 2.534 4.437 . 0 0 "[ . 1]" 1
8 1 2 GLN QG 1 4 CYS H 1.800 . 5.000 4.113 3.546 4.517 . 0 0 "[ . 1]" 1
9 1 3 GLU H 1 3 GLU QG 1.800 . 5.000 2.257 1.840 2.765 . 0 0 "[ . 1]" 1
10 1 3 GLU H 1 4 CYS H 1.800 . 5.000 2.216 1.787 2.977 0.013 1 0 "[ . 1]" 1
11 1 3 GLU H 1 23 GLY HA2 1.800 . 5.000 4.633 3.343 5.140 0.140 2 0 "[ . 1]" 1
12 1 3 GLU H 1 23 GLY HA3 1.800 . 5.000 3.780 2.017 4.800 . 0 0 "[ . 1]" 1
13 1 3 GLU HA 1 3 GLU QG 1.800 . 5.000 3.265 3.117 3.345 . 0 0 "[ . 1]" 1
14 1 3 GLU HA 1 4 CYS H 1.800 . 5.000 3.422 2.876 3.574 . 0 0 "[ . 1]" 1
15 1 3 GLU QB 1 25 TRP HD1 1.800 . 6.000 4.436 3.929 5.215 . 0 0 "[ . 1]" 1
16 1 3 GLU HB2 1 4 CYS H 1.800 . 5.000 3.463 2.189 4.334 . 0 0 "[ . 1]" 1
17 1 3 GLU HB2 1 25 TRP HE1 1.800 . 5.000 3.746 3.290 4.310 . 0 0 "[ . 1]" 1
18 1 3 GLU HB3 1 4 CYS H 1.800 . 5.000 4.055 3.666 4.663 . 0 0 "[ . 1]" 1
19 1 3 GLU HB3 1 25 TRP HE1 1.800 . 5.000 4.864 4.394 5.087 0.087 3 0 "[ . 1]" 1
20 1 3 GLU QG 1 4 CYS H 1.800 . 5.000 2.701 2.049 3.817 . 0 0 "[ . 1]" 1
21 1 3 GLU QG 1 23 GLY H 1.800 . 5.000 4.253 3.497 4.540 . 0 0 "[ . 1]" 1
22 1 4 CYS H 1 23 GLY HA2 1.800 . 5.000 3.035 1.932 4.387 . 0 0 "[ . 1]" 1
23 1 4 CYS H 1 23 GLY HA3 1.800 . 5.000 2.952 1.970 4.251 . 0 0 "[ . 1]" 1
24 1 4 CYS HA 1 5 THR H 1.800 . 5.000 2.490 2.327 2.611 . 0 0 "[ . 1]" 1
25 1 4 CYS HA 1 5 THR HB 1.800 . 5.000 5.063 4.932 5.151 0.151 3 0 "[ . 1]" 1
26 1 4 CYS HA 1 23 GLY H 1.800 . 5.000 4.914 4.636 5.066 0.066 2 0 "[ . 1]" 1
27 1 4 CYS HA 1 23 GLY HA3 1.800 . 5.000 4.937 4.742 5.185 0.185 9 0 "[ . 1]" 1
28 1 4 CYS QB 1 19 CYS QB 1.800 . 5.000 3.446 2.544 3.956 . 0 0 "[ . 1]" 1
29 1 4 CYS HB2 1 25 TRP HE1 1.800 . 5.000 3.155 2.200 4.444 . 0 0 "[ . 1]" 1
30 1 4 CYS HB2 1 25 TRP HZ2 1.800 . 5.000 2.549 2.178 3.088 . 0 0 "[ . 1]" 1
31 1 4 CYS HB3 1 25 TRP HD1 1.800 . 5.000 4.473 3.828 5.045 0.045 5 0 "[ . 1]" 1
32 1 4 CYS HB3 1 25 TRP HE1 1.800 . 5.000 2.605 2.066 3.160 . 0 0 "[ . 1]" 1
33 1 4 CYS HB3 1 25 TRP HZ2 1.800 . 5.000 3.155 2.312 3.655 . 0 0 "[ . 1]" 1
34 1 5 THR H 1 5 THR MG 1.800 . 5.000 3.756 2.236 4.049 . 0 0 "[ . 1]" 1
35 1 5 THR H 1 19 CYS HB2 1.800 . 5.000 4.731 4.175 5.056 0.056 6 0 "[ . 1]" 1
36 1 5 THR H 1 19 CYS HB3 1.800 . 5.000 4.528 4.212 5.023 0.023 5 0 "[ . 1]" 1
37 1 5 THR H 1 23 GLY HA2 1.800 . 5.000 4.280 3.758 4.811 . 0 0 "[ . 1]" 1
38 1 5 THR HB 1 22 THR H 1.800 . 5.000 4.736 2.712 5.110 0.110 3 0 "[ . 1]" 1
39 1 5 THR HB 1 23 GLY H 1.800 . 5.000 4.604 2.404 5.142 0.142 10 0 "[ . 1]" 1
40 1 5 THR MG 1 22 THR H 1.800 . 5.000 2.903 2.087 4.218 . 0 0 "[ . 1]" 1
41 1 5 THR MG 1 22 THR HA 1.800 . 5.000 3.016 2.350 3.784 . 0 0 "[ . 1]" 1
42 1 7 GLY H 1 8 GLN H 1.800 . 5.000 2.861 1.849 4.227 . 0 0 "[ . 1]" 1
43 1 7 GLY H 1 8 GLN QG 1.800 . 5.000 3.811 2.786 4.472 . 0 0 "[ . 1]" 1
44 1 7 GLY H 1 19 CYS H 1.800 . 5.000 4.991 4.404 5.168 0.168 7 0 "[ . 1]" 1
45 1 7 GLY H 1 19 CYS HB3 1.800 . 5.000 3.018 2.433 3.825 . 0 0 "[ . 1]" 1
46 1 7 GLY QA 1 8 GLN H 1.800 . 6.000 2.502 2.142 2.800 . 0 0 "[ . 1]" 1
47 1 8 GLN H 1 8 GLN QG 1.800 . 5.000 2.816 1.938 3.538 . 0 0 "[ . 1]" 1
48 1 8 GLN H 1 19 CYS H 1.800 . 5.000 3.614 3.050 3.962 . 0 0 "[ . 1]" 1
49 1 8 GLN H 1 19 CYS QB 1.800 . 5.000 2.175 1.774 2.961 0.026 9 0 "[ . 1]" 1
50 1 8 GLN H 1 25 TRP HH2 1.800 . 5.000 3.774 2.607 5.070 0.070 3 0 "[ . 1]" 1
51 1 8 GLN HA 1 8 GLN QE 1.800 . 6.000 3.896 2.494 4.876 . 0 0 "[ . 1]" 1
52 1 8 GLN HA 1 9 THR H 1.800 . 5.000 3.035 2.390 3.474 . 0 0 "[ . 1]" 1
53 1 8 GLN HA 1 9 THR HA 1.800 . 5.000 4.914 4.463 5.224 0.224 6 0 "[ . 1]" 1
54 1 8 GLN HB2 1 8 GLN QE 1.800 . 6.000 3.752 2.719 4.258 . 0 0 "[ . 1]" 1
55 1 8 GLN HB2 1 9 THR H 1.800 . 5.000 3.327 2.214 4.282 . 0 0 "[ . 1]" 1
56 1 8 GLN HB2 1 25 TRP HH2 1.800 . 5.000 2.401 1.866 3.173 . 0 0 "[ . 1]" 1
57 1 8 GLN HB3 1 8 GLN QE 1.800 . 6.000 3.212 1.922 4.429 . 0 0 "[ . 1]" 1
58 1 8 GLN HB3 1 9 THR H 1.800 . 5.000 3.176 1.843 4.437 . 0 0 "[ . 1]" 1
59 1 8 GLN HB3 1 25 TRP HH2 1.800 . 5.000 3.011 1.810 4.761 . 0 0 "[ . 1]" 1
60 1 8 GLN QG 1 25 TRP HH2 1.800 . 5.000 4.052 3.720 4.477 . 0 0 "[ . 1]" 1
61 1 9 THR H 1 18 ASN HA 1.800 . 5.000 4.574 3.466 5.044 0.044 8 0 "[ . 1]" 1
62 1 9 THR H 1 25 TRP HH2 1.800 . 5.000 3.467 2.593 4.428 . 0 0 "[ . 1]" 1
63 1 9 THR H 1 25 TRP HZ3 1.800 . 5.000 3.228 2.238 4.065 . 0 0 "[ . 1]" 1
64 1 9 THR HA 1 9 THR MG 1.800 . 5.000 2.386 2.029 3.176 . 0 0 "[ . 1]" 1
65 1 9 THR HA 1 10 LYS H 1.800 . 5.000 2.348 2.212 3.004 . 0 0 "[ . 1]" 1
66 1 9 THR HA 1 25 TRP HH2 1.800 . 5.000 4.342 3.789 4.910 . 0 0 "[ . 1]" 1
67 1 9 THR HA 1 25 TRP HZ3 1.800 . 5.000 2.603 2.113 3.094 . 0 0 "[ . 1]" 1
68 1 9 THR HB 1 10 LYS H 1.800 . 5.000 3.862 3.316 4.566 . 0 0 "[ . 1]" 1
69 1 9 THR HB 1 25 TRP HZ3 1.800 . 5.000 4.922 4.523 5.022 0.022 6 0 "[ . 1]" 1
70 1 10 LYS H 1 10 LYS HG2 1.800 . 5.000 3.538 1.818 4.969 . 0 0 "[ . 1]" 1
71 1 10 LYS H 1 10 LYS HG3 1.800 . 5.000 3.613 2.317 4.587 . 0 0 "[ . 1]" 1
72 1 10 LYS H 1 16 THR MG 1.800 . 5.000 3.284 2.255 4.005 . 0 0 "[ . 1]" 1
73 1 10 LYS H 1 17 CYS H 1.800 . 5.000 3.563 2.877 4.327 . 0 0 "[ . 1]" 1
74 1 10 LYS H 1 17 CYS QB 1.800 . 6.000 3.655 3.168 4.270 . 0 0 "[ . 1]" 1
75 1 10 LYS H 1 25 TRP HE3 1.800 . 6.500 4.093 3.210 5.282 . 0 0 "[ . 1]" 1
76 1 10 LYS HA 1 10 LYS QG 1.800 . 6.500 2.548 2.054 3.332 . 0 0 "[ . 1]" 1
77 1 10 LYS QB 1 17 CYS QB 1.800 . 6.000 2.357 1.733 4.337 0.067 1 0 "[ . 1]" 1
78 1 10 LYS QB 1 25 TRP HZ2 1.800 . 6.500 5.206 3.473 5.864 . 0 0 "[ . 1]" 1
79 1 10 LYS QD 1 25 TRP HZ3 1.800 . 6.500 3.630 2.143 4.510 . 0 0 "[ . 1]" 1
80 1 10 LYS HD2 1 17 CYS QB 1.800 . 6.000 3.024 1.787 4.457 0.013 1 0 "[ . 1]" 1
81 1 10 LYS HD2 1 25 TRP HE1 1.800 . 6.500 5.484 4.732 6.348 . 0 0 "[ . 1]" 1
82 1 10 LYS HD2 1 25 TRP HZ2 1.800 . 6.500 4.766 4.028 6.007 . 0 0 "[ . 1]" 1
83 1 10 LYS HD3 1 17 CYS QB 1.800 . 6.000 3.124 2.116 4.580 . 0 0 "[ . 1]" 1
84 1 10 LYS HD3 1 25 TRP HE1 1.800 . 6.500 5.704 4.036 6.454 . 0 0 "[ . 1]" 1
85 1 10 LYS HD3 1 25 TRP HZ2 1.800 . 6.500 5.035 3.552 6.349 . 0 0 "[ . 1]" 1
86 1 10 LYS QE 1 17 CYS QB 1.800 . 6.000 3.503 2.915 4.233 . 0 0 "[ . 1]" 1
87 1 10 LYS QE 1 25 TRP HD1 1.800 . 6.500 4.874 3.596 5.789 . 0 0 "[ . 1]" 1
88 1 10 LYS QE 1 25 TRP HE1 1.800 . 6.500 4.119 3.123 5.542 . 0 0 "[ . 1]" 1
89 1 10 LYS QE 1 25 TRP HE3 1.800 . 6.500 4.317 3.201 5.508 . 0 0 "[ . 1]" 1
90 1 10 LYS QE 1 25 TRP HZ2 1.800 . 6.500 3.635 2.494 5.637 . 0 0 "[ . 1]" 1
91 1 10 LYS QG 1 12 GLN H 1.800 . 6.500 4.684 3.596 5.709 . 0 0 "[ . 1]" 1
92 1 10 LYS QG 1 25 TRP HZ3 1.800 . 6.500 3.133 2.006 4.400 . 0 0 "[ . 1]" 1
93 1 10 LYS HG2 1 17 CYS H 1.800 . 5.000 4.417 3.470 5.033 0.033 6 0 "[ . 1]" 1
94 1 10 LYS HG2 1 17 CYS QB 1.800 . 6.000 3.073 2.185 4.173 . 0 0 "[ . 1]" 1
95 1 10 LYS HG2 1 25 TRP HE3 1.800 . 6.500 4.381 2.694 5.534 . 0 0 "[ . 1]" 1
96 1 10 LYS HG2 1 25 TRP HH2 1.800 . 6.500 4.381 2.581 5.689 . 0 0 "[ . 1]" 1
97 1 10 LYS HG2 1 25 TRP HZ2 1.800 . 6.500 5.467 3.892 6.508 0.008 9 0 "[ . 1]" 1
98 1 10 LYS HG3 1 17 CYS H 1.800 . 5.000 4.399 2.987 5.045 0.045 5 0 "[ . 1]" 1
99 1 10 LYS HG3 1 17 CYS QB 1.800 . 6.000 2.996 1.834 4.030 . 0 0 "[ . 1]" 1
100 1 10 LYS HG3 1 25 TRP HE3 1.800 . 6.500 4.216 2.717 5.681 . 0 0 "[ . 1]" 1
101 1 10 LYS HG3 1 25 TRP HH2 1.800 . 6.500 4.340 3.390 5.762 . 0 0 "[ . 1]" 1
102 1 10 LYS HG3 1 25 TRP HZ2 1.800 . 6.500 5.363 4.415 6.502 0.002 8 0 "[ . 1]" 1
103 1 10 LYS QZ 1 25 TRP HE1 1.800 . 6.500 3.928 2.466 5.076 . 0 0 "[ . 1]" 1
104 1 11 LYS HA 1 12 GLN H 1.800 . 5.000 2.769 2.232 3.594 . 0 0 "[ . 1]" 1
105 1 11 LYS HA 1 16 THR MG 1.800 . 5.000 3.433 2.620 3.951 . 0 0 "[ . 1]" 1
106 1 12 GLN H 1 13 ASP H 1.800 . 5.000 3.428 1.975 4.689 . 0 0 "[ . 1]" 1
107 1 12 GLN HA 1 13 ASP H 1.800 . 5.000 2.999 2.255 3.587 . 0 0 "[ . 1]" 1
108 1 12 GLN HA 1 13 ASP HA 1.800 . 5.000 4.673 4.419 5.110 0.110 1 0 "[ . 1]" 1
109 1 12 GLN HB2 1 13 ASP H 1.800 . 5.000 3.632 2.526 4.685 . 0 0 "[ . 1]" 1
110 1 12 GLN HB2 1 15 ASN H 1.800 . 5.000 4.833 4.272 5.036 0.036 8 0 "[ . 1]" 1
111 1 12 GLN HB3 1 13 ASP H 1.800 . 5.000 3.047 1.971 4.334 . 0 0 "[ . 1]" 1
112 1 12 GLN HB3 1 15 ASN H 1.800 . 5.000 4.127 3.297 5.013 0.013 8 0 "[ . 1]" 1
113 1 12 GLN QG 1 13 ASP H 1.800 . 6.000 3.744 1.937 4.546 . 0 0 "[ . 1]" 1
114 1 13 ASP H 1 14 CYS H 1.800 . 5.000 4.052 3.290 4.693 . 0 0 "[ . 1]" 1
115 1 13 ASP HA 1 14 CYS H 1.800 . 5.000 2.923 2.203 3.462 . 0 0 "[ . 1]" 1
116 1 13 ASP HA 1 15 ASN H 1.800 . 5.000 4.386 3.797 4.835 . 0 0 "[ . 1]" 1
117 1 13 ASP HB2 1 14 CYS H 1.800 . 5.000 3.235 1.852 4.683 . 0 0 "[ . 1]" 1
118 1 13 ASP HB2 1 15 ASN H 1.800 . 5.000 4.257 2.794 5.005 0.005 10 0 "[ . 1]" 1
119 1 13 ASP HB3 1 14 CYS H 1.800 . 5.000 2.952 1.868 4.187 . 0 0 "[ . 1]" 1
120 1 13 ASP HB3 1 15 ASN H 1.800 . 5.000 3.917 2.465 4.966 . 0 0 "[ . 1]" 1
121 1 14 CYS H 1 15 ASN QB 1.800 . 6.000 4.675 3.932 5.353 . 0 0 "[ . 1]" 1
122 1 14 CYS H 1 32 CYS HB2 1.800 . 5.000 4.400 3.089 5.159 0.159 2 0 "[ . 1]" 1
123 1 14 CYS H 1 32 CYS HB3 1.800 . 5.000 4.663 3.510 5.055 0.055 3 0 "[ . 1]" 1
124 1 14 CYS QB 1 33 PRO HD2 1.800 . 5.000 3.576 2.271 4.442 . 0 0 "[ . 1]" 1
125 1 14 CYS QB 1 33 PRO HD3 1.800 . 5.000 4.013 3.095 4.568 . 0 0 "[ . 1]" 1
126 1 14 CYS HB2 1 15 ASN H 1.800 . 5.000 3.226 1.872 3.933 . 0 0 "[ . 1]" 1
127 1 14 CYS HB2 1 15 ASN HA 1.800 . 5.000 4.722 4.078 5.191 0.191 3 0 "[ . 1]" 1
128 1 14 CYS HB2 1 32 CYS HA 1.800 . 5.000 3.614 2.409 4.928 . 0 0 "[ . 1]" 1
129 1 14 CYS HB3 1 15 ASN H 1.800 . 5.000 3.934 3.079 4.486 . 0 0 "[ . 1]" 1
130 1 14 CYS HB3 1 15 ASN HA 1.800 . 5.000 4.803 4.508 5.204 0.204 3 0 "[ . 1]" 1
131 1 14 CYS HB3 1 32 CYS HA 1.800 . 5.000 2.892 1.899 4.472 . 0 0 "[ . 1]" 1
132 1 15 ASN HA 1 16 THR H 1.800 . 5.000 2.299 2.189 2.621 . 0 0 "[ . 1]" 1
133 1 15 ASN HA 1 28 THR H 1.800 . 5.000 3.822 2.631 4.626 . 0 0 "[ . 1]" 1
134 1 15 ASN HB2 1 16 THR H 1.800 . 5.000 4.196 2.330 4.658 . 0 0 "[ . 1]" 1
135 1 15 ASN HB2 1 28 THR H 1.800 . 5.000 4.492 2.649 5.008 0.008 3 0 "[ . 1]" 1
136 1 15 ASN HB2 1 29 ARG HA 1.800 . 5.000 4.487 3.788 5.009 0.009 9 0 "[ . 1]" 1
137 1 15 ASN HB3 1 16 THR H 1.800 . 5.000 3.859 3.126 4.556 . 0 0 "[ . 1]" 1
138 1 15 ASN HB3 1 28 THR H 1.800 . 5.000 3.503 2.713 4.808 . 0 0 "[ . 1]" 1
139 1 15 ASN HB3 1 29 ARG HA 1.800 . 5.000 4.004 2.992 4.948 . 0 0 "[ . 1]" 1
140 1 15 ASN QD 1 29 ARG HA 1.800 . 5.000 2.662 2.072 3.337 . 0 0 "[ . 1]" 1
141 1 15 ASN QD 1 29 ARG QB 1.800 . 5.000 3.310 1.969 4.108 . 0 0 "[ . 1]" 1
142 1 15 ASN QD 1 30 LYS H 1.800 . 6.000 3.685 2.007 4.974 . 0 0 "[ . 1]" 1
143 1 16 THR H 1 16 THR MG 1.800 . 5.000 3.710 3.586 3.915 . 0 0 "[ . 1]" 1
144 1 16 THR H 1 17 CYS H 1.800 . 5.000 4.455 3.785 4.677 . 0 0 "[ . 1]" 1
145 1 16 THR H 1 27 CYS HA 1.800 . 5.000 4.332 3.430 4.892 . 0 0 "[ . 1]" 1
146 1 16 THR H 1 28 THR H 1.800 . 5.000 3.680 2.785 4.642 . 0 0 "[ . 1]" 1
147 1 16 THR HA 1 17 CYS H 1.800 . 5.000 2.274 2.213 2.419 . 0 0 "[ . 1]" 1
148 1 16 THR HA 1 17 CYS QB 1.800 . 6.000 4.052 3.943 4.394 . 0 0 "[ . 1]" 1
149 1 16 THR HB 1 17 CYS H 1.800 . 5.000 4.101 3.879 4.496 . 0 0 "[ . 1]" 1
150 1 16 THR HB 1 28 THR H 1.800 . 5.000 4.841 4.529 5.014 0.014 1 0 "[ . 1]" 1
151 1 17 CYS H 1 25 TRP HE3 1.800 . 5.000 4.474 3.983 4.998 . 0 0 "[ . 1]" 1
152 1 17 CYS HA 1 18 ASN H 1.800 . 5.000 2.774 2.198 3.544 . 0 0 "[ . 1]" 1
153 1 17 CYS HA 1 26 ALA H 1.800 . 5.000 3.200 2.965 3.445 . 0 0 "[ . 1]" 1
154 1 17 CYS HA 1 27 CYS H 1.800 . 5.000 2.500 1.887 4.206 . 0 0 "[ . 1]" 1
155 1 17 CYS QB 1 18 ASN H 1.800 . 6.000 3.133 2.197 3.686 . 0 0 "[ . 1]" 1
156 1 17 CYS QB 1 18 ASN HA 1.800 . 6.000 4.349 3.979 4.501 . 0 0 "[ . 1]" 1
157 1 17 CYS QB 1 25 TRP HE3 1.800 . 6.000 2.087 1.769 2.604 0.031 5 0 "[ . 1]" 1
158 1 17 CYS QB 1 27 CYS H 1.800 . 6.000 4.166 3.001 4.977 . 0 0 "[ . 1]" 1
159 1 18 ASN H 1 25 TRP HE3 1.800 . 5.000 2.947 1.968 3.516 . 0 0 "[ . 1]" 1
160 1 18 ASN H 1 26 ALA H 1.800 . 5.000 3.429 2.019 4.736 . 0 0 "[ . 1]" 1
161 1 18 ASN HA 1 19 CYS H 1.800 . 5.000 2.248 2.211 2.326 . 0 0 "[ . 1]" 1
162 1 18 ASN HA 1 19 CYS HB2 1.800 . 5.000 4.490 4.130 4.832 . 0 0 "[ . 1]" 1
163 1 18 ASN HA 1 19 CYS HB3 1.800 . 5.000 4.576 4.125 5.055 0.055 2 0 "[ . 1]" 1
164 1 18 ASN HA 1 25 TRP HE3 1.800 . 5.000 3.265 2.789 3.712 . 0 0 "[ . 1]" 1
165 1 18 ASN QB 1 26 ALA H 1.800 . 6.000 3.836 3.062 4.691 . 0 0 "[ . 1]" 1
166 1 19 CYS H 1 25 TRP HE3 1.800 . 5.000 3.274 2.676 3.822 . 0 0 "[ . 1]" 1
167 1 19 CYS H 1 25 TRP HH2 1.800 . 5.000 4.398 3.295 4.873 . 0 0 "[ . 1]" 1
168 1 19 CYS H 1 25 TRP HZ3 1.800 . 5.000 3.045 2.485 3.503 . 0 0 "[ . 1]" 1
169 1 19 CYS HA 1 20 THR H 1.800 . 5.000 2.402 2.242 2.565 . 0 0 "[ . 1]" 1
170 1 19 CYS HA 1 23 GLY HA2 1.800 . 5.000 4.658 4.013 5.126 0.126 8 0 "[ . 1]" 1
171 1 19 CYS HA 1 25 TRP H 1.800 . 5.000 4.061 2.776 5.044 0.044 8 0 "[ . 1]" 1
172 1 19 CYS HA 1 25 TRP HE3 1.800 . 5.000 3.413 2.835 4.194 . 0 0 "[ . 1]" 1
173 1 19 CYS QB 1 20 THR HA 1.800 . 6.000 4.506 4.141 4.943 . 0 0 "[ . 1]" 1
174 1 19 CYS QB 1 25 TRP HE1 1.800 . 6.000 4.535 3.656 5.265 . 0 0 "[ . 1]" 1
175 1 19 CYS HB2 1 25 TRP HZ3 1.800 . 5.000 3.254 2.734 4.302 . 0 0 "[ . 1]" 1
176 1 20 THR H 1 20 THR MG 1.800 . 5.000 3.471 2.696 3.766 . 0 0 "[ . 1]" 1
177 1 20 THR H 1 23 GLY H 1.800 . 5.000 3.793 3.632 3.997 . 0 0 "[ . 1]" 1
178 1 20 THR H 1 23 GLY HA2 1.800 . 5.000 3.748 3.469 4.152 . 0 0 "[ . 1]" 1
179 1 20 THR H 1 23 GLY HA3 1.800 . 5.000 5.106 5.015 5.191 0.191 1 0 "[ . 1]" 1
180 1 20 THR HA 1 22 THR H 1.800 . 5.000 4.407 4.326 4.493 . 0 0 "[ . 1]" 1
181 1 21 PRO HB2 1 22 THR H 1.800 . 5.000 4.364 4.350 4.372 . 0 0 "[ . 1]" 1
182 1 21 PRO HB3 1 22 THR H 1.800 . 5.000 4.687 4.669 4.717 . 0 0 "[ . 1]" 1
183 1 21 PRO HD2 1 22 THR MG 1.800 . 5.000 3.029 2.847 3.124 . 0 0 "[ . 1]" 1
184 1 22 THR H 1 22 THR MG 1.800 . 5.000 2.541 2.382 2.747 . 0 0 "[ . 1]" 1
185 1 22 THR H 1 23 GLY H 1.800 . 5.000 1.889 1.778 2.097 0.022 5 0 "[ . 1]" 1
186 1 22 THR H 1 23 GLY HA2 1.800 . 5.000 3.995 3.894 4.108 . 0 0 "[ . 1]" 1
187 1 22 THR H 1 23 GLY HA3 1.800 . 5.000 4.504 4.448 4.593 . 0 0 "[ . 1]" 1
188 1 22 THR HA 1 22 THR MG 1.800 . 5.000 3.180 3.162 3.196 . 0 0 "[ . 1]" 1
189 1 22 THR HA 1 23 GLY H 1.800 . 5.000 2.929 2.813 3.034 . 0 0 "[ . 1]" 1
190 1 23 GLY HA2 1 24 VAL H 1.800 . 5.000 2.892 2.256 3.560 . 0 0 "[ . 1]" 1
191 1 23 GLY HA3 1 24 VAL H 1.800 . 5.000 2.566 2.190 3.564 . 0 0 "[ . 1]" 1
192 1 24 VAL H 1 24 VAL MG1 1.800 . 5.000 3.738 2.446 4.049 . 0 0 "[ . 1]" 1
193 1 24 VAL H 1 24 VAL MG2 1.800 . 5.000 2.658 2.013 3.845 . 0 0 "[ . 1]" 1
194 1 24 VAL HA 1 24 VAL MG1 1.800 . 5.000 2.360 2.138 2.946 . 0 0 "[ . 1]" 1
195 1 24 VAL HA 1 24 VAL MG2 1.800 . 5.000 2.483 1.923 3.158 . 0 0 "[ . 1]" 1
196 1 24 VAL HA 1 25 TRP HD1 1.800 . 5.000 2.866 2.409 3.659 . 0 0 "[ . 1]" 1
197 1 24 VAL HB 1 25 TRP H 1.800 . 5.000 3.452 2.411 4.503 . 0 0 "[ . 1]" 1
198 1 24 VAL HB 1 25 TRP HD1 1.800 . 5.000 4.909 4.505 5.045 0.045 5 0 "[ . 1]" 1
199 1 24 VAL MG1 1 25 TRP H 1.800 . 5.000 2.833 1.788 4.145 0.012 3 0 "[ . 1]" 1
200 1 24 VAL MG2 1 25 TRP H 1.800 . 5.000 3.796 2.784 4.244 . 0 0 "[ . 1]" 1
201 1 25 TRP H 1 25 TRP HD1 1.800 . 5.000 2.767 1.915 3.235 . 0 0 "[ . 1]" 1
202 1 26 ALA H 1 26 ALA MB 1.800 . 5.000 2.451 2.110 2.825 . 0 0 "[ . 1]" 1
203 1 26 ALA H 1 27 CYS H 1.800 . 5.000 2.574 2.147 4.023 . 0 0 "[ . 1]" 1
204 1 26 ALA MB 1 27 CYS H 1.800 . 5.000 2.429 1.932 3.675 . 0 0 "[ . 1]" 1
205 1 26 ALA MB 1 27 CYS HA 1.800 . 5.000 4.050 3.954 4.254 . 0 0 "[ . 1]" 1
206 1 27 CYS HA 1 28 THR H 1.800 . 5.000 2.261 2.188 2.356 . 0 0 "[ . 1]" 1
207 1 27 CYS HB2 1 28 THR H 1.800 . 5.000 4.426 3.561 4.669 . 0 0 "[ . 1]" 1
208 1 27 CYS HB3 1 28 THR H 1.800 . 5.000 3.619 2.805 4.182 . 0 0 "[ . 1]" 1
209 1 28 THR H 1 28 THR MG 1.800 . 5.000 2.852 1.901 3.682 . 0 0 "[ . 1]" 1
210 1 28 THR HA 1 29 ARG H 1.800 . 5.000 2.593 2.215 3.595 . 0 0 "[ . 1]" 1
211 1 29 ARG QB 1 29 ARG QD 1.800 . 6.000 2.046 1.892 2.353 . 0 0 "[ . 1]" 1
212 1 30 LYS HA 1 31 GLY H 1.800 . 5.000 3.187 2.344 3.597 . 0 0 "[ . 1]" 1
213 1 30 LYS QE 1 30 LYS QZ 1.800 . 5.000 1.870 1.852 1.882 . 0 0 "[ . 1]" 1
214 1 31 GLY HA2 1 32 CYS H 1.800 . 5.000 2.653 2.194 3.586 . 0 0 "[ . 1]" 1
215 1 31 GLY HA3 1 32 CYS H 1.800 . 5.000 2.935 2.418 3.573 . 0 0 "[ . 1]" 1
216 1 32 CYS HA 1 33 PRO QD 1.800 . 5.000 1.969 1.903 2.214 . 0 0 "[ . 1]" 1
217 1 32 CYS HA 1 33 PRO QG 1.800 . 5.000 3.877 3.812 4.064 . 0 0 "[ . 1]" 1
218 1 32 CYS HB2 1 33 PRO HD2 1.800 . 5.000 3.989 1.866 4.753 . 0 0 "[ . 1]" 1
219 1 32 CYS HB2 1 33 PRO HD3 1.800 . 5.000 4.545 3.100 4.999 . 0 0 "[ . 1]" 1
220 1 32 CYS HB3 1 33 PRO HD2 1.800 . 5.000 3.738 1.857 4.718 . 0 0 "[ . 1]" 1
221 1 32 CYS HB3 1 33 PRO HD3 1.800 . 5.000 4.400 2.719 5.019 0.019 5 0 "[ . 1]" 1
222 1 33 PRO HA 1 34 PRO HD2 1.800 . 5.000 2.535 2.033 3.832 . 0 0 "[ . 1]" 1
223 1 33 PRO HA 1 34 PRO HD3 1.800 . 5.000 2.420 2.144 4.077 . 0 0 "[ . 1]" 1
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