Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
428953 | 2it8 RC | 7361 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2it8
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 242
_Distance_constraint_stats_list.Viol_count 437
_Distance_constraint_stats_list.Viol_total 496.030
_Distance_constraint_stats_list.Viol_max 0.128
_Distance_constraint_stats_list.Viol_rms 0.0117
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0023
_Distance_constraint_stats_list.Viol_average_violations_only 0.0378
_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 GLY 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 2 VAL 3.126 0.109 27 0 "[ . 1 . 2 . 3]"
1 3 CYS 3.718 0.109 27 0 "[ . 1 . 2 . 3]"
1 4 PRO 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 5 LYS 0.337 0.055 8 0 "[ . 1 . 2 . 3]"
1 6 ILE 0.576 0.057 14 0 "[ . 1 . 2 . 3]"
1 7 LEU 0.239 0.057 14 0 "[ . 1 . 2 . 3]"
1 8 LYS 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 9 LYS 1.698 0.128 12 0 "[ . 1 . 2 . 3]"
1 10 CYS 0.016 0.010 8 0 "[ . 1 . 2 . 3]"
1 11 ARG 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 12 ARG 1.705 0.089 8 0 "[ . 1 . 2 . 3]"
1 13 ASP 1.205 0.034 11 0 "[ . 1 . 2 . 3]"
1 14 SER 0.046 0.022 12 0 "[ . 1 . 2 . 3]"
1 15 ASP 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 16 CYS 3.445 0.113 20 0 "[ . 1 . 2 . 3]"
1 17 PRO 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 18 GLY 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 19 ALA 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 20 CYS 7.335 0.113 20 0 "[ . 1 . 2 . 3]"
1 21 ILE 0.648 0.034 28 0 "[ . 1 . 2 . 3]"
1 22 CYS 2.818 0.089 8 0 "[ . 1 . 2 . 3]"
1 23 ARG 0.294 0.028 4 0 "[ . 1 . 2 . 3]"
1 24 GLY 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 25 ASN 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 26 GLY 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 27 TYR 1.698 0.128 12 0 "[ . 1 . 2 . 3]"
1 28 CYS 3.870 0.099 20 0 "[ . 1 . 2 . 3]"
1 29 GLY 0.294 0.028 4 0 "[ . 1 . 2 . 3]"
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 GLY HA2 1 2 VAL H . . 4.000 2.510 2.428 2.580 . 0 0 "[ . 1 . 2 . 3]" 1
2 1 1 GLY HA2 1 19 ALA MB . . 5.500 4.147 3.643 4.361 . 0 0 "[ . 1 . 2 . 3]" 1
3 1 1 GLY HA3 1 2 VAL H . . 4.000 2.672 2.597 2.769 . 0 0 "[ . 1 . 2 . 3]" 1
4 1 1 GLY HA3 1 19 ALA MB . . 4.700 2.955 2.397 3.229 . 0 0 "[ . 1 . 2 . 3]" 1
5 1 2 VAL H 1 3 CYS H . . 5.000 4.310 4.250 4.375 . 0 0 "[ . 1 . 2 . 3]" 1
6 1 2 VAL H 1 3 CYS HA . . 4.500 4.588 4.563 4.609 0.109 27 0 "[ . 1 . 2 . 3]" 1
7 1 2 VAL H 1 19 ALA MB . . 6.000 2.891 2.671 3.205 . 0 0 "[ . 1 . 2 . 3]" 1
8 1 2 VAL HA 1 19 ALA MB . . 5.500 2.609 2.419 3.062 . 0 0 "[ . 1 . 2 . 3]" 1
9 1 2 VAL HB 1 3 CYS H . . 4.000 3.565 2.422 4.032 0.032 20 0 "[ . 1 . 2 . 3]" 1
10 1 2 VAL QG 1 4 PRO QD . . 8.400 3.338 3.163 4.060 . 0 0 "[ . 1 . 2 . 3]" 1
11 1 3 CYS H 1 19 ALA MB . . 6.000 2.998 2.840 3.257 . 0 0 "[ . 1 . 2 . 3]" 1
12 1 3 CYS HA 1 4 PRO QD . . 4.000 2.060 2.038 2.093 . 0 0 "[ . 1 . 2 . 3]" 1
13 1 3 CYS HA 1 4 PRO QG . . 5.000 3.981 3.952 4.012 . 0 0 "[ . 1 . 2 . 3]" 1
14 1 3 CYS HA 1 19 ALA H . . 5.000 2.869 2.633 3.683 . 0 0 "[ . 1 . 2 . 3]" 1
15 1 3 CYS HA 1 19 ALA MB . . 4.700 3.473 3.163 3.641 . 0 0 "[ . 1 . 2 . 3]" 1
16 1 3 CYS HA 1 20 CYS H . . 5.000 3.083 2.845 3.682 . 0 0 "[ . 1 . 2 . 3]" 1
17 1 3 CYS HB2 1 4 PRO QD . . 6.000 4.046 3.966 4.123 . 0 0 "[ . 1 . 2 . 3]" 1
18 1 3 CYS HB2 1 20 CYS H . . 5.000 3.254 3.135 3.572 . 0 0 "[ . 1 . 2 . 3]" 1
19 1 3 CYS HB2 1 20 CYS HA . . 2.700 2.342 2.232 2.419 . 0 0 "[ . 1 . 2 . 3]" 1
20 1 3 CYS HB2 1 21 ILE H . . 5.000 4.378 4.161 4.487 . 0 0 "[ . 1 . 2 . 3]" 1
21 1 3 CYS HB3 1 4 PRO QD . . 6.000 4.397 4.278 4.448 . 0 0 "[ . 1 . 2 . 3]" 1
22 1 3 CYS HB3 1 20 CYS HA . . 3.700 3.703 3.575 3.742 0.042 17 0 "[ . 1 . 2 . 3]" 1
23 1 4 PRO HA 1 5 LYS H . . 3.000 2.342 2.222 2.501 . 0 0 "[ . 1 . 2 . 3]" 1
24 1 4 PRO QB 1 5 LYS H . . 5.000 2.727 2.371 3.074 . 0 0 "[ . 1 . 2 . 3]" 1
25 1 4 PRO QB 1 6 ILE MG . . 7.000 2.880 2.200 4.840 . 0 0 "[ . 1 . 2 . 3]" 1
26 1 5 LYS H 1 6 ILE H . . 4.000 3.134 2.772 3.354 . 0 0 "[ . 1 . 2 . 3]" 1
27 1 5 LYS HA 1 6 ILE H . . 3.000 2.925 2.726 3.055 0.055 8 0 "[ . 1 . 2 . 3]" 1
28 1 5 LYS QB 1 6 ILE H . . 6.000 3.854 3.666 4.063 . 0 0 "[ . 1 . 2 . 3]" 1
29 1 6 ILE H 1 7 LEU H . . 5.000 4.643 4.582 4.678 . 0 0 "[ . 1 . 2 . 3]" 1
30 1 6 ILE HA 1 7 LEU H . . 3.000 2.322 2.178 2.457 . 0 0 "[ . 1 . 2 . 3]" 1
31 1 6 ILE HB 1 7 LEU H . . 4.000 2.814 2.228 4.057 0.057 14 0 "[ . 1 . 2 . 3]" 1
32 1 6 ILE MD 1 17 PRO QG . . 7.000 2.555 2.068 5.025 . 0 0 "[ . 1 . 2 . 3]" 1
33 1 7 LEU H 1 8 LYS H . . 5.000 3.835 3.503 4.122 . 0 0 "[ . 1 . 2 . 3]" 1
34 1 7 LEU HA 1 8 LYS H . . 3.000 2.201 2.160 2.225 . 0 0 "[ . 1 . 2 . 3]" 1
35 1 7 LEU HA 1 27 TYR CG . . 6.000 4.996 4.695 5.258 . 0 0 "[ . 1 . 2 . 3]" 1
36 1 7 LEU HA 1 27 TYR CZ . . 7.000 6.443 6.247 6.603 . 0 0 "[ . 1 . 2 . 3]" 1
37 1 7 LEU HA 1 27 TYR HB3 . . 4.500 3.747 3.404 4.045 . 0 0 "[ . 1 . 2 . 3]" 1
38 1 7 LEU QB 1 8 LYS H . . 6.000 4.046 4.021 4.057 . 0 0 "[ . 1 . 2 . 3]" 1
39 1 7 LEU QB 1 27 TYR CG . . 8.000 5.519 5.395 5.598 . 0 0 "[ . 1 . 2 . 3]" 1
40 1 7 LEU QB 1 27 TYR CZ . . 8.000 5.886 5.739 6.048 . 0 0 "[ . 1 . 2 . 3]" 1
41 1 7 LEU QD 1 27 TYR CG . . 8.400 2.949 2.771 3.071 . 0 0 "[ . 1 . 2 . 3]" 1
42 1 7 LEU QD 1 27 TYR CZ . . 8.400 3.841 3.511 4.127 . 0 0 "[ . 1 . 2 . 3]" 1
43 1 7 LEU QD 1 27 TYR HB2 . . 7.400 2.914 2.853 2.948 . 0 0 "[ . 1 . 2 . 3]" 1
44 1 7 LEU QD 1 27 TYR HB3 . . 7.400 2.342 2.274 2.449 . 0 0 "[ . 1 . 2 . 3]" 1
45 1 7 LEU HG 1 27 TYR CG . . 7.000 3.796 3.718 3.888 . 0 0 "[ . 1 . 2 . 3]" 1
46 1 7 LEU HG 1 27 TYR CZ . . 6.000 3.999 3.790 4.216 . 0 0 "[ . 1 . 2 . 3]" 1
47 1 8 LYS H 1 9 LYS H . . 5.000 4.493 4.432 4.528 . 0 0 "[ . 1 . 2 . 3]" 1
48 1 8 LYS H 1 27 TYR CG . . 5.000 4.853 4.695 4.909 . 0 0 "[ . 1 . 2 . 3]" 1
49 1 8 LYS H 1 27 TYR CZ . . 7.000 6.360 6.249 6.430 . 0 0 "[ . 1 . 2 . 3]" 1
50 1 8 LYS H 1 27 TYR HA . . 5.000 4.772 4.626 4.843 . 0 0 "[ . 1 . 2 . 3]" 1
51 1 8 LYS H 1 27 TYR HB3 . . 5.000 3.618 3.249 3.785 . 0 0 "[ . 1 . 2 . 3]" 1
52 1 8 LYS H 1 28 CYS H . . 5.000 3.250 3.080 3.347 . 0 0 "[ . 1 . 2 . 3]" 1
53 1 8 LYS H 1 28 CYS HB2 . . 5.000 2.980 2.687 3.292 . 0 0 "[ . 1 . 2 . 3]" 1
54 1 8 LYS HA 1 9 LYS H . . 3.000 2.243 2.227 2.275 . 0 0 "[ . 1 . 2 . 3]" 1
55 1 8 LYS HA 1 27 TYR CG . . 7.000 5.451 5.325 5.632 . 0 0 "[ . 1 . 2 . 3]" 1
56 1 8 LYS HA 1 27 TYR CZ . . 7.000 5.683 5.333 6.070 . 0 0 "[ . 1 . 2 . 3]" 1
57 1 8 LYS QB 1 16 CYS HA . . 5.500 4.053 3.841 4.421 . 0 0 "[ . 1 . 2 . 3]" 1
58 1 8 LYS QB 1 17 PRO QD . . 7.000 3.129 2.748 3.552 . 0 0 "[ . 1 . 2 . 3]" 1
59 1 8 LYS QB 1 28 CYS H . . 6.000 3.402 3.282 3.489 . 0 0 "[ . 1 . 2 . 3]" 1
60 1 8 LYS QB 1 28 CYS HB2 . . 4.700 2.447 2.337 2.558 . 0 0 "[ . 1 . 2 . 3]" 1
61 1 8 LYS QB 1 28 CYS HB3 . . 4.700 3.730 3.705 3.745 . 0 0 "[ . 1 . 2 . 3]" 1
62 1 8 LYS QD 1 16 CYS HA . . 5.000 2.915 2.737 3.766 . 0 0 "[ . 1 . 2 . 3]" 1
63 1 8 LYS QG 1 17 PRO QD . . 6.000 3.721 2.551 4.046 . 0 0 "[ . 1 . 2 . 3]" 1
64 1 9 LYS H 1 10 CYS H . . 5.000 4.663 4.631 4.705 . 0 0 "[ . 1 . 2 . 3]" 1
65 1 9 LYS H 1 27 TYR CG . . 7.000 4.809 4.632 4.942 . 0 0 "[ . 1 . 2 . 3]" 1
66 1 9 LYS H 1 27 TYR CZ . . 7.000 4.573 4.196 5.016 . 0 0 "[ . 1 . 2 . 3]" 1
67 1 9 LYS HA 1 10 CYS H . . 3.000 2.315 2.267 2.365 . 0 0 "[ . 1 . 2 . 3]" 1
68 1 9 LYS HA 1 27 TYR CG . . 6.000 2.995 2.930 3.060 . 0 0 "[ . 1 . 2 . 3]" 1
69 1 9 LYS HA 1 27 TYR CZ . . 7.000 3.706 3.576 3.824 . 0 0 "[ . 1 . 2 . 3]" 1
70 1 9 LYS HA 1 27 TYR HA . . 2.500 2.314 2.095 2.501 0.001 7 0 "[ . 1 . 2 . 3]" 1
71 1 9 LYS HA 1 27 TYR HB2 . . 4.500 4.551 4.449 4.628 0.128 12 0 "[ . 1 . 2 . 3]" 1
72 1 9 LYS HA 1 27 TYR HB3 . . 4.500 3.951 3.801 4.100 . 0 0 "[ . 1 . 2 . 3]" 1
73 1 9 LYS HA 1 28 CYS H . . 4.000 3.797 3.645 3.999 . 0 0 "[ . 1 . 2 . 3]" 1
74 1 9 LYS QB 1 10 CYS H . . 4.100 2.908 2.502 3.227 . 0 0 "[ . 1 . 2 . 3]" 1
75 1 9 LYS QB 1 27 TYR HA . . 5.500 4.353 3.864 4.500 . 0 0 "[ . 1 . 2 . 3]" 1
76 1 9 LYS QE 1 27 TYR CZ . . 8.000 4.246 3.121 5.773 . 0 0 "[ . 1 . 2 . 3]" 1
77 1 9 LYS QG 1 27 TYR CG . . 8.000 4.054 3.486 5.544 . 0 0 "[ . 1 . 2 . 3]" 1
78 1 9 LYS QG 1 27 TYR CZ . . 7.000 3.142 2.489 4.712 . 0 0 "[ . 1 . 2 . 3]" 1
79 1 9 LYS QG 1 27 TYR HA . . 6.000 4.277 3.713 5.110 . 0 0 "[ . 1 . 2 . 3]" 1
80 1 10 CYS H 1 11 ARG H . . 5.000 4.417 4.392 4.442 . 0 0 "[ . 1 . 2 . 3]" 1
81 1 10 CYS H 1 26 GLY HA2 . . 5.000 4.046 3.934 4.163 . 0 0 "[ . 1 . 2 . 3]" 1
82 1 10 CYS H 1 26 GLY HA3 . . 5.000 4.130 4.052 4.200 . 0 0 "[ . 1 . 2 . 3]" 1
83 1 10 CYS H 1 27 TYR CG . . 7.000 4.672 4.497 4.832 . 0 0 "[ . 1 . 2 . 3]" 1
84 1 10 CYS H 1 27 TYR CZ . . 7.000 5.474 5.350 5.643 . 0 0 "[ . 1 . 2 . 3]" 1
85 1 10 CYS H 1 27 TYR HA . . 4.000 3.018 2.834 3.204 . 0 0 "[ . 1 . 2 . 3]" 1
86 1 10 CYS H 1 28 CYS H . . 5.000 4.751 4.604 4.864 . 0 0 "[ . 1 . 2 . 3]" 1
87 1 10 CYS HA 1 11 ARG H . . 3.000 2.210 2.123 2.332 . 0 0 "[ . 1 . 2 . 3]" 1
88 1 10 CYS HA 1 12 ARG H . . 4.000 3.784 3.675 3.964 . 0 0 "[ . 1 . 2 . 3]" 1
89 1 10 CYS HA 1 15 ASP QB . . 4.700 2.692 2.403 3.163 . 0 0 "[ . 1 . 2 . 3]" 1
90 1 10 CYS HB2 1 11 ARG H . . 3.000 2.646 2.477 2.799 . 0 0 "[ . 1 . 2 . 3]" 1
91 1 10 CYS HB2 1 12 ARG H . . 4.000 2.678 2.524 2.844 . 0 0 "[ . 1 . 2 . 3]" 1
92 1 10 CYS HB2 1 15 ASP H . . 5.000 3.995 3.811 4.272 . 0 0 "[ . 1 . 2 . 3]" 1
93 1 10 CYS HB2 1 15 ASP QB . . 4.700 2.328 2.158 2.644 . 0 0 "[ . 1 . 2 . 3]" 1
94 1 10 CYS HB2 1 16 CYS H . . 5.000 4.624 4.522 4.735 . 0 0 "[ . 1 . 2 . 3]" 1
95 1 10 CYS HB2 1 22 CYS HB2 . . 3.000 2.899 2.823 3.010 0.010 8 0 "[ . 1 . 2 . 3]" 1
96 1 10 CYS HB3 1 11 ARG H . . 4.000 3.806 3.764 3.855 . 0 0 "[ . 1 . 2 . 3]" 1
97 1 10 CYS HB3 1 22 CYS HB2 . . 4.500 3.961 3.883 4.108 . 0 0 "[ . 1 . 2 . 3]" 1
98 1 11 ARG H 1 12 ARG H . . 3.000 2.012 1.851 2.304 . 0 0 "[ . 1 . 2 . 3]" 1
99 1 11 ARG H 1 15 ASP H . . 5.000 4.680 4.491 4.870 . 0 0 "[ . 1 . 2 . 3]" 1
100 1 11 ARG H 1 15 ASP QB . . 5.000 2.977 2.540 3.361 . 0 0 "[ . 1 . 2 . 3]" 1
101 1 11 ARG HA 1 12 ARG H . . 4.000 3.515 3.386 3.562 . 0 0 "[ . 1 . 2 . 3]" 1
102 1 11 ARG QB 1 12 ARG H . . 5.000 2.847 2.552 3.761 . 0 0 "[ . 1 . 2 . 3]" 1
103 1 12 ARG H 1 13 ASP H . . 5.000 4.373 4.324 4.405 . 0 0 "[ . 1 . 2 . 3]" 1
104 1 12 ARG H 1 15 ASP H . . 4.000 3.689 3.576 3.864 . 0 0 "[ . 1 . 2 . 3]" 1
105 1 12 ARG H 1 15 ASP QB . . 5.000 3.123 2.490 3.424 . 0 0 "[ . 1 . 2 . 3]" 1
106 1 12 ARG H 1 22 CYS HB2 . . 5.000 3.767 3.416 3.887 . 0 0 "[ . 1 . 2 . 3]" 1
107 1 12 ARG H 1 22 CYS HB3 . . 5.000 4.472 4.119 4.602 . 0 0 "[ . 1 . 2 . 3]" 1
108 1 12 ARG HA 1 13 ASP H . . 4.000 2.522 2.398 2.609 . 0 0 "[ . 1 . 2 . 3]" 1
109 1 12 ARG HA 1 14 SER H . . 5.000 4.574 4.480 4.691 . 0 0 "[ . 1 . 2 . 3]" 1
110 1 12 ARG HA 1 22 CYS HB2 . . 3.000 3.057 3.030 3.089 0.089 8 0 "[ . 1 . 2 . 3]" 1
111 1 12 ARG HA 1 22 CYS HB3 . . 3.700 2.615 2.473 2.734 . 0 0 "[ . 1 . 2 . 3]" 1
112 1 12 ARG QB 1 13 ASP H . . 4.000 2.292 2.160 3.024 . 0 0 "[ . 1 . 2 . 3]" 1
113 1 12 ARG QB 1 14 SER H . . 5.000 3.366 3.121 3.707 . 0 0 "[ . 1 . 2 . 3]" 1
114 1 12 ARG QB 1 15 ASP H . . 6.000 4.693 4.076 5.000 . 0 0 "[ . 1 . 2 . 3]" 1
115 1 12 ARG QG 1 14 SER H . . 6.000 2.415 2.015 3.132 . 0 0 "[ . 1 . 2 . 3]" 1
116 1 12 ARG QG 1 15 ASP H . . 6.000 3.399 2.813 5.033 . 0 0 "[ . 1 . 2 . 3]" 1
117 1 13 ASP H 1 14 SER H . . 4.000 2.881 2.816 2.958 . 0 0 "[ . 1 . 2 . 3]" 1
118 1 13 ASP H 1 15 ASP H . . 5.000 4.449 4.264 4.577 . 0 0 "[ . 1 . 2 . 3]" 1
119 1 13 ASP H 1 22 CYS H . . 5.000 3.867 3.800 3.966 . 0 0 "[ . 1 . 2 . 3]" 1
120 1 13 ASP H 1 22 CYS HB2 . . 5.000 3.583 3.510 3.671 . 0 0 "[ . 1 . 2 . 3]" 1
121 1 13 ASP HA 1 16 CYS H . . 5.000 3.526 3.454 3.616 . 0 0 "[ . 1 . 2 . 3]" 1
122 1 13 ASP HA 1 21 ILE HA . . 3.500 2.878 2.745 2.936 . 0 0 "[ . 1 . 2 . 3]" 1
123 1 13 ASP HA 1 21 ILE HB . . 4.500 4.493 4.366 4.515 0.015 3 0 "[ . 1 . 2 . 3]" 1
124 1 13 ASP HA 1 22 CYS H . . 3.000 2.550 2.465 2.610 . 0 0 "[ . 1 . 2 . 3]" 1
125 1 13 ASP HA 1 22 CYS HB2 . . 2.700 2.714 2.701 2.734 0.034 11 0 "[ . 1 . 2 . 3]" 1
126 1 13 ASP HA 1 22 CYS HB3 . . 3.700 3.681 3.589 3.714 0.014 13 0 "[ . 1 . 2 . 3]" 1
127 1 13 ASP HB2 1 14 SER H . . 3.000 2.885 2.708 2.992 . 0 0 "[ . 1 . 2 . 3]" 1
128 1 13 ASP HB2 1 21 ILE HA . . 4.500 4.516 4.465 4.534 0.034 28 0 "[ . 1 . 2 . 3]" 1
129 1 13 ASP HB3 1 14 SER H . . 4.000 3.954 3.831 4.022 0.022 12 0 "[ . 1 . 2 . 3]" 1
130 1 13 ASP HB3 1 21 ILE HA . . 3.000 2.938 2.850 2.975 . 0 0 "[ . 1 . 2 . 3]" 1
131 1 13 ASP HB3 1 21 ILE HB . . 4.500 4.235 4.057 4.332 . 0 0 "[ . 1 . 2 . 3]" 1
132 1 13 ASP HB3 1 22 CYS H . . 5.000 3.700 3.609 3.778 . 0 0 "[ . 1 . 2 . 3]" 1
133 1 14 SER H 1 15 ASP H . . 3.000 2.838 2.733 2.906 . 0 0 "[ . 1 . 2 . 3]" 1
134 1 14 SER HA 1 15 ASP H . . 4.000 3.482 3.427 3.520 . 0 0 "[ . 1 . 2 . 3]" 1
135 1 14 SER HA 1 16 CYS H . . 4.000 3.808 3.564 3.951 . 0 0 "[ . 1 . 2 . 3]" 1
136 1 14 SER QB 1 15 ASP H . . 5.000 3.248 2.995 3.853 . 0 0 "[ . 1 . 2 . 3]" 1
137 1 15 ASP H 1 16 CYS H . . 3.000 2.397 2.322 2.442 . 0 0 "[ . 1 . 2 . 3]" 1
138 1 15 ASP HA 1 16 CYS H . . 4.000 3.418 3.293 3.477 . 0 0 "[ . 1 . 2 . 3]" 1
139 1 15 ASP QB 1 16 CYS H . . 5.000 3.191 2.979 3.486 . 0 0 "[ . 1 . 2 . 3]" 1
140 1 16 CYS HA 1 17 PRO QB . . 5.200 4.260 4.256 4.269 . 0 0 "[ . 1 . 2 . 3]" 1
141 1 16 CYS HA 1 17 PRO QD . . 4.000 2.015 2.000 2.029 . 0 0 "[ . 1 . 2 . 3]" 1
142 1 16 CYS HA 1 17 PRO QG . . 5.000 3.984 3.969 3.998 . 0 0 "[ . 1 . 2 . 3]" 1
143 1 16 CYS HA 1 20 CYS HB2 . . 4.300 3.769 3.692 3.830 . 0 0 "[ . 1 . 2 . 3]" 1
144 1 16 CYS HA 1 20 CYS HB3 . . 4.300 4.381 4.356 4.413 0.113 20 0 "[ . 1 . 2 . 3]" 1
145 1 16 CYS HA 1 28 CYS HB3 . . 4.500 3.645 3.555 3.816 . 0 0 "[ . 1 . 2 . 3]" 1
146 1 16 CYS HB2 1 17 PRO QD . . 5.000 3.928 3.871 4.012 . 0 0 "[ . 1 . 2 . 3]" 1
147 1 16 CYS HB2 1 20 CYS HB2 . . 3.700 3.390 3.320 3.464 . 0 0 "[ . 1 . 2 . 3]" 1
148 1 16 CYS HB2 1 20 CYS HB3 . . 3.700 3.734 3.718 3.750 0.050 7 0 "[ . 1 . 2 . 3]" 1
149 1 16 CYS HB2 1 21 ILE HA . . 4.500 3.221 3.044 3.334 . 0 0 "[ . 1 . 2 . 3]" 1
150 1 16 CYS HB3 1 17 PRO QD . . 4.000 2.602 2.503 2.775 . 0 0 "[ . 1 . 2 . 3]" 1
151 1 16 CYS HB3 1 20 CYS H . . 5.000 4.206 4.133 4.304 . 0 0 "[ . 1 . 2 . 3]" 1
152 1 16 CYS HB3 1 20 CYS HA . . 4.500 4.227 4.193 4.266 . 0 0 "[ . 1 . 2 . 3]" 1
153 1 16 CYS HB3 1 20 CYS HB2 . . 2.700 2.031 2.013 2.081 . 0 0 "[ . 1 . 2 . 3]" 1
154 1 16 CYS HB3 1 20 CYS HB3 . . 3.700 2.278 2.256 2.306 . 0 0 "[ . 1 . 2 . 3]" 1
155 1 16 CYS HB3 1 21 ILE HA . . 4.500 3.996 3.900 4.066 . 0 0 "[ . 1 . 2 . 3]" 1
156 1 16 CYS HB3 1 28 CYS HA . . 4.500 3.946 3.871 4.102 . 0 0 "[ . 1 . 2 . 3]" 1
157 1 16 CYS HB3 1 28 CYS HB2 . . 4.500 4.071 3.963 4.216 . 0 0 "[ . 1 . 2 . 3]" 1
158 1 17 PRO HA 1 18 GLY H . . 3.000 2.276 2.246 2.360 . 0 0 "[ . 1 . 2 . 3]" 1
159 1 17 PRO QB 1 18 GLY H . . 5.000 2.975 2.770 3.063 . 0 0 "[ . 1 . 2 . 3]" 1
160 1 17 PRO QD 1 20 CYS HB2 . . 5.000 2.414 2.319 2.545 . 0 0 "[ . 1 . 2 . 3]" 1
161 1 17 PRO QD 1 20 CYS HB3 . . 5.000 3.154 3.024 3.402 . 0 0 "[ . 1 . 2 . 3]" 1
162 1 17 PRO QD 1 28 CYS HB2 . . 6.000 3.330 3.087 3.597 . 0 0 "[ . 1 . 2 . 3]" 1
163 1 17 PRO QD 1 28 CYS HB3 . . 5.000 2.759 2.583 3.077 . 0 0 "[ . 1 . 2 . 3]" 1
164 1 18 GLY H 1 19 ALA H . . 5.000 4.554 4.530 4.582 . 0 0 "[ . 1 . 2 . 3]" 1
165 1 18 GLY QA 1 19 ALA H . . 4.000 2.102 2.092 2.112 . 0 0 "[ . 1 . 2 . 3]" 1
166 1 18 GLY QA 1 20 CYS H . . 5.000 3.411 3.340 3.465 . 0 0 "[ . 1 . 2 . 3]" 1
167 1 19 ALA H 1 20 CYS H . . 3.000 2.624 2.566 2.681 . 0 0 "[ . 1 . 2 . 3]" 1
168 1 19 ALA HA 1 20 CYS H . . 4.000 3.269 3.216 3.369 . 0 0 "[ . 1 . 2 . 3]" 1
169 1 19 ALA MB 1 20 CYS H . . 5.000 3.519 3.368 3.573 . 0 0 "[ . 1 . 2 . 3]" 1
170 1 20 CYS H 1 21 ILE H . . 5.000 4.650 4.641 4.659 . 0 0 "[ . 1 . 2 . 3]" 1
171 1 20 CYS HA 1 21 ILE H . . 3.000 2.187 2.162 2.218 . 0 0 "[ . 1 . 2 . 3]" 1
172 1 20 CYS HA 1 28 CYS HB3 . . 4.500 4.534 4.503 4.557 0.057 14 0 "[ . 1 . 2 . 3]" 1
173 1 20 CYS HA 1 29 GLY H . . 5.000 4.128 3.956 4.322 . 0 0 "[ . 1 . 2 . 3]" 1
174 1 20 CYS HB2 1 21 ILE H . . 4.000 3.968 3.925 4.003 0.003 26 0 "[ . 1 . 2 . 3]" 1
175 1 20 CYS HB2 1 28 CYS HB3 . . 3.000 3.076 3.057 3.099 0.099 20 0 "[ . 1 . 2 . 3]" 1
176 1 20 CYS HB2 1 29 GLY H . . 5.000 4.841 4.679 4.991 . 0 0 "[ . 1 . 2 . 3]" 1
177 1 20 CYS HB3 1 21 ILE H . . 3.000 2.811 2.718 2.886 . 0 0 "[ . 1 . 2 . 3]" 1
178 1 20 CYS HB3 1 28 CYS HA . . 4.500 3.654 3.514 3.758 . 0 0 "[ . 1 . 2 . 3]" 1
179 1 20 CYS HB3 1 28 CYS HB3 . . 2.700 2.080 2.037 2.107 . 0 0 "[ . 1 . 2 . 3]" 1
180 1 20 CYS HB3 1 29 GLY H . . 4.000 3.131 2.966 3.294 . 0 0 "[ . 1 . 2 . 3]" 1
181 1 21 ILE H 1 22 CYS H . . 5.000 4.506 4.492 4.522 . 0 0 "[ . 1 . 2 . 3]" 1
182 1 21 ILE H 1 28 CYS HA . . 5.000 4.279 4.192 4.358 . 0 0 "[ . 1 . 2 . 3]" 1
183 1 21 ILE H 1 28 CYS HB3 . . 5.000 4.318 4.163 4.446 . 0 0 "[ . 1 . 2 . 3]" 1
184 1 21 ILE H 1 29 GLY H . . 3.000 2.807 2.760 2.885 . 0 0 "[ . 1 . 2 . 3]" 1
185 1 21 ILE HA 1 22 CYS H . . 3.000 2.358 2.332 2.381 . 0 0 "[ . 1 . 2 . 3]" 1
186 1 21 ILE HB 1 22 CYS H . . 3.000 2.589 2.550 2.629 . 0 0 "[ . 1 . 2 . 3]" 1
187 1 21 ILE MD 1 23 ARG QD . . 7.000 2.748 2.580 3.229 . 0 0 "[ . 1 . 2 . 3]" 1
188 1 21 ILE QG 1 23 ARG QG . . 7.000 3.605 3.419 3.714 . 0 0 "[ . 1 . 2 . 3]" 1
189 1 21 ILE QG 1 29 GLY H . . 6.000 3.389 3.320 3.537 . 0 0 "[ . 1 . 2 . 3]" 1
190 1 21 ILE MG 1 23 ARG QD . . 7.000 4.562 4.513 4.636 . 0 0 "[ . 1 . 2 . 3]" 1
191 1 22 CYS H 1 23 ARG H . . 5.000 4.540 4.418 4.604 . 0 0 "[ . 1 . 2 . 3]" 1
192 1 22 CYS HA 1 23 ARG H . . 3.000 2.165 2.142 2.192 . 0 0 "[ . 1 . 2 . 3]" 1
193 1 22 CYS HA 1 28 CYS HA . . 2.500 2.458 2.373 2.515 0.015 7 0 "[ . 1 . 2 . 3]" 1
194 1 22 CYS HA 1 29 GLY H . . 4.000 3.695 3.628 3.760 . 0 0 "[ . 1 . 2 . 3]" 1
195 1 22 CYS HB2 1 28 CYS HA . . 4.500 4.518 4.499 4.533 0.033 8 0 "[ . 1 . 2 . 3]" 1
196 1 22 CYS HB3 1 23 ARG H . . 5.000 4.209 4.123 4.325 . 0 0 "[ . 1 . 2 . 3]" 1
197 1 23 ARG H 1 24 GLY H . . 5.000 4.584 4.564 4.616 . 0 0 "[ . 1 . 2 . 3]" 1
198 1 23 ARG H 1 26 GLY H . . 5.000 4.276 4.174 4.411 . 0 0 "[ . 1 . 2 . 3]" 1
199 1 23 ARG H 1 27 TYR H . . 4.000 3.427 3.290 3.547 . 0 0 "[ . 1 . 2 . 3]" 1
200 1 23 ARG H 1 28 CYS HA . . 4.000 3.247 3.103 3.356 . 0 0 "[ . 1 . 2 . 3]" 1
201 1 23 ARG H 1 29 GLY H . . 4.000 3.979 3.805 4.028 0.028 4 0 "[ . 1 . 2 . 3]" 1
202 1 23 ARG HA 1 24 GLY H . . 3.000 2.433 2.394 2.456 . 0 0 "[ . 1 . 2 . 3]" 1
203 1 23 ARG HA 1 25 ASN H . . 5.000 4.426 4.411 4.501 . 0 0 "[ . 1 . 2 . 3]" 1
204 1 23 ARG QB 1 24 GLY H . . 5.000 2.336 2.301 2.407 . 0 0 "[ . 1 . 2 . 3]" 1
205 1 23 ARG QB 1 25 ASN H . . 5.000 2.901 2.865 3.027 . 0 0 "[ . 1 . 2 . 3]" 1
206 1 23 ARG QB 1 26 GLY H . . 6.000 3.891 3.833 3.964 . 0 0 "[ . 1 . 2 . 3]" 1
207 1 23 ARG QB 1 27 TYR H . . 5.000 3.333 3.252 3.432 . 0 0 "[ . 1 . 2 . 3]" 1
208 1 23 ARG QD 1 24 GLY H . . 6.000 4.423 4.246 4.532 . 0 0 "[ . 1 . 2 . 3]" 1
209 1 23 ARG QD 1 29 GLY HA2 . . 6.000 4.467 4.369 4.589 . 0 0 "[ . 1 . 2 . 3]" 1
210 1 23 ARG QD 1 29 GLY HA3 . . 5.000 3.093 2.970 3.205 . 0 0 "[ . 1 . 2 . 3]" 1
211 1 23 ARG QG 1 28 CYS HA . . 6.000 3.428 3.326 3.537 . 0 0 "[ . 1 . 2 . 3]" 1
212 1 23 ARG QG 1 29 GLY H . . 6.000 2.718 2.607 2.855 . 0 0 "[ . 1 . 2 . 3]" 1
213 1 23 ARG QG 1 29 GLY HA2 . . 6.000 3.919 3.852 4.012 . 0 0 "[ . 1 . 2 . 3]" 1
214 1 23 ARG QG 1 29 GLY HA3 . . 5.000 2.531 2.456 2.630 . 0 0 "[ . 1 . 2 . 3]" 1
215 1 24 GLY H 1 25 ASN H . . 4.000 2.876 2.861 2.965 . 0 0 "[ . 1 . 2 . 3]" 1
216 1 24 GLY H 1 26 GLY H . . 5.000 4.368 4.346 4.419 . 0 0 "[ . 1 . 2 . 3]" 1
217 1 24 GLY QA 1 25 ASN H . . 5.000 2.911 2.906 2.917 . 0 0 "[ . 1 . 2 . 3]" 1
218 1 24 GLY QA 1 26 GLY H . . 5.000 3.421 3.386 3.483 . 0 0 "[ . 1 . 2 . 3]" 1
219 1 25 ASN H 1 26 GLY H . . 3.000 2.649 2.640 2.662 . 0 0 "[ . 1 . 2 . 3]" 1
220 1 25 ASN H 1 27 TYR H . . 4.000 3.737 3.706 3.825 . 0 0 "[ . 1 . 2 . 3]" 1
221 1 25 ASN HA 1 26 GLY H . . 4.000 3.389 3.365 3.407 . 0 0 "[ . 1 . 2 . 3]" 1
222 1 25 ASN HB2 1 26 GLY H . . 5.000 4.374 4.356 4.477 . 0 0 "[ . 1 . 2 . 3]" 1
223 1 25 ASN HB2 1 27 TYR CG . . 7.000 5.606 5.500 6.137 . 0 0 "[ . 1 . 2 . 3]" 1
224 1 25 ASN HB3 1 26 GLY H . . 5.000 4.406 4.367 4.419 . 0 0 "[ . 1 . 2 . 3]" 1
225 1 25 ASN ND2 1 27 TYR CG . . 6.000 4.683 4.488 5.127 . 0 0 "[ . 1 . 2 . 3]" 1
226 1 25 ASN ND2 1 27 TYR HB2 . . 4.000 2.990 2.955 3.251 . 0 0 "[ . 1 . 2 . 3]" 1
227 1 25 ASN ND2 1 27 TYR HB3 . . 5.000 4.544 4.478 4.824 . 0 0 "[ . 1 . 2 . 3]" 1
228 1 26 GLY H 1 27 TYR CG . . 7.000 5.832 5.711 5.934 . 0 0 "[ . 1 . 2 . 3]" 1
229 1 26 GLY H 1 27 TYR H . . 3.000 2.432 2.390 2.470 . 0 0 "[ . 1 . 2 . 3]" 1
230 1 26 GLY HA2 1 27 TYR CG . . 7.000 5.730 5.614 5.826 . 0 0 "[ . 1 . 2 . 3]" 1
231 1 26 GLY HA2 1 27 TYR H . . 4.000 3.131 3.041 3.180 . 0 0 "[ . 1 . 2 . 3]" 1
232 1 26 GLY HA3 1 27 TYR CZ . . 7.000 5.940 5.574 6.194 . 0 0 "[ . 1 . 2 . 3]" 1
233 1 26 GLY HA3 1 27 TYR H . . 4.000 3.489 3.464 3.528 . 0 0 "[ . 1 . 2 . 3]" 1
234 1 27 TYR CG 1 28 CYS H . . 6.000 3.981 3.882 4.085 . 0 0 "[ . 1 . 2 . 3]" 1
235 1 27 TYR H 1 28 CYS H . . 5.000 4.472 4.447 4.494 . 0 0 "[ . 1 . 2 . 3]" 1
236 1 27 TYR HA 1 28 CYS H . . 3.000 2.272 2.244 2.296 . 0 0 "[ . 1 . 2 . 3]" 1
237 1 27 TYR HB2 1 28 CYS H . . 4.000 3.887 3.809 3.947 . 0 0 "[ . 1 . 2 . 3]" 1
238 1 27 TYR HB3 1 28 CYS H . . 3.000 2.583 2.534 2.634 . 0 0 "[ . 1 . 2 . 3]" 1
239 1 28 CYS H 1 29 GLY H . . 5.000 4.632 4.605 4.658 . 0 0 "[ . 1 . 2 . 3]" 1
240 1 28 CYS HA 1 29 GLY H . . 3.000 2.180 2.158 2.211 . 0 0 "[ . 1 . 2 . 3]" 1
241 1 28 CYS HB2 1 29 GLY H . . 5.000 4.135 4.058 4.204 . 0 0 "[ . 1 . 2 . 3]" 1
242 1 28 CYS HB3 1 29 GLY H . . 4.000 3.162 3.028 3.284 . 0 0 "[ . 1 . 2 . 3]" 1
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