NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
637105 |
5znu   |
36177 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5znu
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 181
_Distance_constraint_stats_list.Viol_count 131
_Distance_constraint_stats_list.Viol_total 269.534
_Distance_constraint_stats_list.Viol_max 0.454
_Distance_constraint_stats_list.Viol_rms 0.0246
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0037
_Distance_constraint_stats_list.Viol_average_violations_only 0.1029
_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 0.199 0.124 14 0 "[ . 1 . 2]"
1 2 LYS 0.808 0.189 6 0 "[ . 1 . 2]"
1 3 ARG 0.228 0.115 15 0 "[ . 1 . 2]"
1 4 LYS 0.429 0.129 2 0 "[ . 1 . 2]"
1 5 GLY 1.485 0.129 2 0 "[ . 1 . 2]"
1 6 SER 0.035 0.035 11 0 "[ . 1 . 2]"
1 7 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 CYS 0.953 0.146 6 0 "[ . 1 . 2]"
1 9 ARG 0.722 0.246 16 0 "[ . 1 . 2]"
1 10 ARG 1.028 0.246 16 0 "[ . 1 . 2]"
1 11 THR 2.212 0.340 13 0 "[ . 1 . 2]"
1 12 SER 0.029 0.029 6 0 "[ . 1 . 2]"
1 13 TYR 2.758 0.454 8 0 "[ . 1 . 2]"
1 14 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 CYS 0.609 0.189 6 0 "[ . 1 . 2]"
1 17 THR 0.219 0.157 13 0 "[ . 1 . 2]"
1 18 GLY 0.354 0.157 13 0 "[ . 1 . 2]"
1 19 SER 0.135 0.058 17 0 "[ . 1 . 2]"
1 20 CYS 2.444 0.340 13 0 "[ . 1 . 2]"
1 21 ARG 0.069 0.058 11 0 "[ . 1 . 2]"
1 22 ASN 2.464 0.221 2 0 "[ . 1 . 2]"
1 23 GLY 2.165 0.221 2 0 "[ . 1 . 2]"
1 24 LYS 2.581 0.237 9 0 "[ . 1 . 2]"
1 25 CYS 1.809 0.237 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 CYS HA 1 2 LYS H 3.000 . 3.500 2.413 2.166 2.947 . 0 0 "[ . 1 . 2]" 1
2 1 1 CYS QB 1 2 LYS H 3.000 . 3.500 2.726 2.022 3.624 0.124 14 0 "[ . 1 . 2]" 1
3 1 2 LYS H 1 2 LYS HA 3.000 . 3.500 2.919 2.794 2.977 . 0 0 "[ . 1 . 2]" 1
4 1 2 LYS H 1 2 LYS QB 3.000 . 3.500 2.425 2.165 2.697 . 0 0 "[ . 1 . 2]" 1
5 1 2 LYS H 1 2 LYS QD 4.000 . 5.000 3.124 2.129 4.148 . 0 0 "[ . 1 . 2]" 1
6 1 2 LYS H 1 2 LYS QG 4.000 . 5.000 3.245 2.278 3.914 . 0 0 "[ . 1 . 2]" 1
7 1 2 LYS H 1 3 ARG H 4.000 . 5.000 4.533 4.330 4.633 . 0 0 "[ . 1 . 2]" 1
8 1 2 LYS H 1 16 CYS H 4.000 . 5.000 3.092 2.318 4.270 . 0 0 "[ . 1 . 2]" 1
9 1 2 LYS H 1 16 CYS HA 4.000 . 5.000 4.866 4.273 5.189 0.189 6 0 "[ . 1 . 2]" 1
10 1 2 LYS HA 1 2 LYS QD 4.000 . 5.000 2.510 2.041 3.702 . 0 0 "[ . 1 . 2]" 1
11 1 2 LYS HA 1 3 ARG H 2.000 . 2.700 2.240 2.081 2.406 . 0 0 "[ . 1 . 2]" 1
12 1 2 LYS QB 1 16 CYS H 4.000 . 5.000 3.738 3.148 4.273 . 0 0 "[ . 1 . 2]" 1
13 1 3 ARG H 1 3 ARG QB 3.000 . 3.500 2.500 2.295 2.964 . 0 0 "[ . 1 . 2]" 1
14 1 3 ARG H 1 3 ARG HD2 4.000 . 5.000 3.847 2.079 5.045 0.045 18 0 "[ . 1 . 2]" 1
15 1 3 ARG H 1 3 ARG HD3 4.000 . 5.000 3.746 2.214 5.115 0.115 15 0 "[ . 1 . 2]" 1
16 1 3 ARG H 1 3 ARG QG 4.000 . 5.000 2.811 2.045 3.692 . 0 0 "[ . 1 . 2]" 1
17 1 3 ARG H 1 4 LYS H 4.000 . 5.000 4.549 4.423 4.643 . 0 0 "[ . 1 . 2]" 1
18 1 3 ARG H 1 6 SER H 4.000 . 5.000 4.217 3.758 4.622 . 0 0 "[ . 1 . 2]" 1
19 1 3 ARG HA 1 16 CYS H 4.000 . 5.000 4.006 3.495 4.355 . 0 0 "[ . 1 . 2]" 1
20 1 3 ARG QB 1 6 SER HB2 4.000 . 5.000 3.332 2.164 4.797 . 0 0 "[ . 1 . 2]" 1
21 1 3 ARG QB 1 6 SER HB3 4.000 . 5.000 3.862 2.682 5.035 0.035 11 0 "[ . 1 . 2]" 1
22 1 4 LYS H 1 5 GLY H 4.000 . 5.000 4.477 4.272 4.644 . 0 0 "[ . 1 . 2]" 1
23 1 4 LYS HA 1 4 LYS QD 4.000 . 5.000 3.151 2.059 4.346 . 0 0 "[ . 1 . 2]" 1
24 1 4 LYS HA 1 5 GLY H 2.000 . 2.700 2.159 2.101 2.221 . 0 0 "[ . 1 . 2]" 1
25 1 4 LYS QB 1 5 GLY H 4.000 . 5.000 3.722 2.976 4.006 . 0 0 "[ . 1 . 2]" 1
26 1 4 LYS QD 1 5 GLY H 4.000 . 5.000 3.767 2.463 5.129 0.129 2 0 "[ . 1 . 2]" 1
27 1 4 LYS QG 1 5 GLY H 4.000 . 5.000 3.605 2.704 4.868 . 0 0 "[ . 1 . 2]" 1
28 1 5 GLY H 1 6 SER H 4.000 . 5.000 2.577 2.269 2.882 . 0 0 "[ . 1 . 2]" 1
29 1 5 GLY H 1 25 CYS HB2 4.000 . 5.000 3.311 1.745 5.030 0.055 9 0 "[ . 1 . 2]" 1
30 1 5 GLY H 1 25 CYS HB3 4.000 . 5.000 2.943 1.987 3.611 . 0 0 "[ . 1 . 2]" 1
31 1 5 GLY QA 1 6 SER H 3.000 . 3.500 2.903 2.753 2.979 . 0 0 "[ . 1 . 2]" 1
32 1 5 GLY QA 1 24 LYS QD 4.000 . 5.000 3.892 2.085 5.109 0.109 14 0 "[ . 1 . 2]" 1
33 1 5 GLY QA 1 25 CYS H 4.000 . 5.000 4.457 3.378 5.052 0.052 13 0 "[ . 1 . 2]" 1
34 1 5 GLY QA 1 25 CYS HB3 4.000 . 5.000 4.705 3.873 5.128 0.128 2 0 "[ . 1 . 2]" 1
35 1 6 SER H 1 6 SER HA 3.000 . 3.500 2.900 2.830 2.943 . 0 0 "[ . 1 . 2]" 1
36 1 6 SER H 1 6 SER HB2 3.000 . 3.500 2.664 2.519 2.789 . 0 0 "[ . 1 . 2]" 1
37 1 6 SER H 1 6 SER HB3 3.000 . 3.500 2.523 2.449 2.569 . 0 0 "[ . 1 . 2]" 1
38 1 6 SER H 1 7 SER H 4.000 . 5.000 4.610 4.505 4.654 . 0 0 "[ . 1 . 2]" 1
39 1 6 SER H 1 25 CYS H 4.000 . 5.000 3.969 3.283 4.408 . 0 0 "[ . 1 . 2]" 1
40 1 6 SER H 1 25 CYS HB2 4.000 . 5.000 3.589 2.484 4.880 . 0 0 "[ . 1 . 2]" 1
41 1 6 SER H 1 25 CYS HB3 4.000 . 5.000 3.690 2.495 4.897 . 0 0 "[ . 1 . 2]" 1
42 1 6 SER HA 1 6 SER HB2 3.000 . 3.500 2.492 2.455 2.528 . 0 0 "[ . 1 . 2]" 1
43 1 6 SER HA 1 6 SER HB3 3.000 . 3.500 3.055 3.046 3.065 . 0 0 "[ . 1 . 2]" 1
44 1 6 SER HA 1 7 SER H 2.000 . 2.700 2.392 2.244 2.689 . 0 0 "[ . 1 . 2]" 1
45 1 7 SER H 1 7 SER HA 3.000 . 3.500 2.899 2.868 2.970 . 0 0 "[ . 1 . 2]" 1
46 1 7 SER H 1 7 SER HB2 4.000 . 5.000 3.236 2.507 3.752 . 0 0 "[ . 1 . 2]" 1
47 1 7 SER H 1 7 SER HB3 4.000 . 5.000 3.102 2.707 3.737 . 0 0 "[ . 1 . 2]" 1
48 1 7 SER H 1 8 CYS H 4.000 . 5.000 4.436 4.230 4.621 . 0 0 "[ . 1 . 2]" 1
49 1 7 SER HA 1 7 SER HB2 3.000 . 3.500 2.714 2.487 3.057 . 0 0 "[ . 1 . 2]" 1
50 1 7 SER HA 1 7 SER HB3 3.000 . 3.500 2.434 2.390 2.482 . 0 0 "[ . 1 . 2]" 1
51 1 7 SER HA 1 8 CYS H 2.000 . 2.700 2.184 2.150 2.258 . 0 0 "[ . 1 . 2]" 1
52 1 7 SER HA 1 25 CYS H 4.000 . 5.000 3.399 2.700 4.123 . 0 0 "[ . 1 . 2]" 1
53 1 7 SER HB2 1 8 CYS H 4.000 . 5.000 3.793 3.070 4.472 . 0 0 "[ . 1 . 2]" 1
54 1 7 SER HB3 1 8 CYS H 4.000 . 5.000 3.991 3.089 4.481 . 0 0 "[ . 1 . 2]" 1
55 1 8 CYS H 1 8 CYS HB2 4.000 . 5.000 3.806 3.591 3.970 . 0 0 "[ . 1 . 2]" 1
56 1 8 CYS H 1 8 CYS HB3 4.000 . 5.000 3.182 2.720 3.524 . 0 0 "[ . 1 . 2]" 1
57 1 8 CYS H 1 9 ARG H 4.000 . 5.000 4.311 3.122 4.572 . 0 0 "[ . 1 . 2]" 1
58 1 8 CYS H 1 24 LYS HA 3.000 . 3.500 2.130 1.893 2.592 . 0 0 "[ . 1 . 2]" 1
59 1 8 CYS H 1 24 LYS HB2 4.000 . 5.000 4.837 3.887 5.146 0.146 6 0 "[ . 1 . 2]" 1
60 1 8 CYS H 1 24 LYS HB3 4.000 . 5.000 4.552 4.053 5.027 0.027 12 0 "[ . 1 . 2]" 1
61 1 8 CYS H 1 24 LYS HG2 4.000 . 5.000 3.970 2.984 4.983 . 0 0 "[ . 1 . 2]" 1
62 1 8 CYS H 1 24 LYS HG3 4.000 . 6.000 4.785 3.821 5.609 . 0 0 "[ . 1 . 2]" 1
63 1 8 CYS H 1 25 CYS H 4.000 . 5.000 3.417 2.586 4.261 . 0 0 "[ . 1 . 2]" 1
64 1 8 CYS HB2 1 9 ARG H 4.000 . 5.000 2.496 1.905 3.245 . 0 0 "[ . 1 . 2]" 1
65 1 8 CYS HB3 1 9 ARG H 4.000 . 5.000 3.784 3.484 4.246 . 0 0 "[ . 1 . 2]" 1
66 1 9 ARG H 1 9 ARG HG3 4.000 . 5.000 3.889 1.979 4.985 . 0 0 "[ . 1 . 2]" 1
67 1 9 ARG H 1 10 ARG H 4.000 . 5.000 4.514 3.999 4.683 . 0 0 "[ . 1 . 2]" 1
68 1 9 ARG HA 1 9 ARG QD 4.000 . 5.000 2.990 1.989 4.293 . 0 0 "[ . 1 . 2]" 1
69 1 9 ARG HA 1 9 ARG HG2 4.000 . 5.000 3.215 2.684 3.739 . 0 0 "[ . 1 . 2]" 1
70 1 9 ARG HA 1 9 ARG HG3 4.000 . 5.000 3.201 2.463 3.994 . 0 0 "[ . 1 . 2]" 1
71 1 9 ARG HA 1 10 ARG H 2.000 . 2.700 2.479 2.197 2.946 0.246 16 0 "[ . 1 . 2]" 1
72 1 9 ARG QD 1 10 ARG H 4.000 . 5.000 4.157 3.372 5.041 0.041 12 0 "[ . 1 . 2]" 1
73 1 10 ARG H 1 10 ARG HG2 4.000 . 5.000 3.995 2.090 4.662 . 0 0 "[ . 1 . 2]" 1
74 1 10 ARG H 1 10 ARG HG3 4.000 . 5.000 4.274 3.620 4.541 . 0 0 "[ . 1 . 2]" 1
75 1 10 ARG H 1 11 THR H 3.000 . 3.500 3.061 2.733 3.438 . 0 0 "[ . 1 . 2]" 1
76 1 10 ARG HA 1 10 ARG HD2 4.000 . 5.000 4.338 2.872 5.034 0.034 4 0 "[ . 1 . 2]" 1
77 1 10 ARG HA 1 10 ARG HD3 4.000 . 5.000 3.843 2.144 4.787 . 0 0 "[ . 1 . 2]" 1
78 1 10 ARG HA 1 10 ARG HG2 4.000 . 5.000 3.252 2.875 3.899 . 0 0 "[ . 1 . 2]" 1
79 1 10 ARG HA 1 10 ARG HG3 4.000 . 5.000 3.011 2.567 3.842 . 0 0 "[ . 1 . 2]" 1
80 1 10 ARG HA 1 11 THR H 4.000 . 5.000 3.584 3.539 3.628 . 0 0 "[ . 1 . 2]" 1
81 1 10 ARG HA 1 20 CYS QB 3.000 . 3.500 2.968 2.254 3.604 0.104 3 0 "[ . 1 . 2]" 1
82 1 10 ARG QB 1 11 THR H 3.000 . 3.500 2.435 2.091 2.924 . 0 0 "[ . 1 . 2]" 1
83 1 10 ARG HD2 1 10 ARG HG2 3.000 . 3.500 2.615 2.410 3.037 . 0 0 "[ . 1 . 2]" 1
84 1 10 ARG HD2 1 10 ARG HG3 3.000 . 3.500 2.487 2.332 3.031 . 0 0 "[ . 1 . 2]" 1
85 1 10 ARG HG2 1 11 THR H 4.000 . 5.000 3.841 3.169 4.395 . 0 0 "[ . 1 . 2]" 1
86 1 10 ARG HG3 1 11 THR H 4.000 . 5.000 4.549 3.116 4.934 . 0 0 "[ . 1 . 2]" 1
87 1 11 THR H 1 11 THR HA 3.000 . 3.500 2.944 2.868 2.971 . 0 0 "[ . 1 . 2]" 1
88 1 11 THR H 1 11 THR HB 4.000 . 5.000 3.708 3.080 3.909 . 0 0 "[ . 1 . 2]" 1
89 1 11 THR H 1 11 THR MG 4.000 . 5.000 3.003 2.347 3.438 . 0 0 "[ . 1 . 2]" 1
90 1 11 THR H 1 12 SER H 3.000 . 3.500 2.394 1.892 3.529 0.029 6 0 "[ . 1 . 2]" 1
91 1 11 THR HA 1 11 THR HB 3.000 . 3.500 2.545 2.404 2.644 . 0 0 "[ . 1 . 2]" 1
92 1 11 THR HA 1 12 SER H 4.000 . 5.000 2.919 2.159 3.259 . 0 0 "[ . 1 . 2]" 1
93 1 11 THR HA 1 20 CYS QB 3.000 . 3.500 3.401 2.133 3.840 0.340 13 0 "[ . 1 . 2]" 1
94 1 11 THR HB 1 12 SER H 4.000 . 5.000 4.448 4.287 4.608 . 0 0 "[ . 1 . 2]" 1
95 1 11 THR MG 1 12 SER H 4.000 . 5.000 4.234 3.197 4.527 . 0 0 "[ . 1 . 2]" 1
96 1 12 SER H 1 12 SER HA 3.000 . 3.500 2.886 2.788 2.946 . 0 0 "[ . 1 . 2]" 1
97 1 12 SER H 1 12 SER QB 3.000 . 3.500 2.462 2.276 2.691 . 0 0 "[ . 1 . 2]" 1
98 1 12 SER H 1 13 TYR H 3.000 . 3.500 2.661 2.403 3.378 . 0 0 "[ . 1 . 2]" 1
99 1 12 SER HA 1 13 TYR H 4.000 . 5.000 3.323 2.694 3.527 . 0 0 "[ . 1 . 2]" 1
100 1 12 SER QB 1 13 TYR H 4.000 . 5.000 3.509 2.771 3.965 . 0 0 "[ . 1 . 2]" 1
101 1 13 TYR H 1 13 TYR HA 3.000 . 3.500 2.237 2.208 2.264 . 0 0 "[ . 1 . 2]" 1
102 1 13 TYR H 1 13 TYR HB2 4.000 . 5.000 3.333 2.931 3.657 . 0 0 "[ . 1 . 2]" 1
103 1 13 TYR H 1 13 TYR HB3 4.000 . 5.000 3.942 3.663 4.129 . 0 0 "[ . 1 . 2]" 1
104 1 13 TYR H 1 13 TYR QD 3.000 . 3.500 3.606 3.209 3.954 0.454 8 0 "[ . 1 . 2]" 1
105 1 13 TYR H 1 14 ASP H 3.000 . 3.500 2.731 2.555 3.181 . 0 0 "[ . 1 . 2]" 1
106 1 13 TYR HA 1 14 ASP H 4.000 . 5.000 2.917 2.667 3.491 . 0 0 "[ . 1 . 2]" 1
107 1 13 TYR HB2 1 13 TYR QD 3.000 . 3.500 2.534 2.343 2.745 . 0 0 "[ . 1 . 2]" 1
108 1 13 TYR HB3 1 13 TYR QD 3.000 . 3.500 2.430 2.346 2.640 . 0 0 "[ . 1 . 2]" 1
109 1 14 ASP H 1 14 ASP HA 3.000 . 3.500 2.873 2.802 2.939 . 0 0 "[ . 1 . 2]" 1
110 1 14 ASP H 1 14 ASP HB2 4.000 . 5.000 2.657 2.357 3.683 . 0 0 "[ . 1 . 2]" 1
111 1 14 ASP H 1 14 ASP HB3 4.000 . 5.000 2.755 2.377 3.634 . 0 0 "[ . 1 . 2]" 1
112 1 14 ASP H 1 15 CYS H 3.000 . 3.500 2.578 2.162 3.084 . 0 0 "[ . 1 . 2]" 1
113 1 14 ASP HA 1 15 CYS H 4.000 . 5.000 3.413 2.852 3.595 . 0 0 "[ . 1 . 2]" 1
114 1 14 ASP HB2 1 15 CYS H 4.000 . 5.000 3.951 2.238 4.611 . 0 0 "[ . 1 . 2]" 1
115 1 14 ASP HB3 1 15 CYS H 4.000 . 5.000 3.473 2.781 4.401 . 0 0 "[ . 1 . 2]" 1
116 1 15 CYS H 1 15 CYS HA 3.000 . 3.500 2.863 2.751 2.957 . 0 0 "[ . 1 . 2]" 1
117 1 15 CYS H 1 15 CYS HB2 4.000 . 5.000 2.471 2.251 2.752 . 0 0 "[ . 1 . 2]" 1
118 1 15 CYS H 1 15 CYS HB3 4.000 . 5.000 3.111 2.437 3.685 . 0 0 "[ . 1 . 2]" 1
119 1 15 CYS H 1 16 CYS H 4.000 . 5.000 4.519 4.249 4.650 . 0 0 "[ . 1 . 2]" 1
120 1 15 CYS HA 1 16 CYS H 2.000 . 2.700 2.218 2.095 2.419 . 0 0 "[ . 1 . 2]" 1
121 1 15 CYS HB2 1 16 CYS H 4.000 . 5.000 4.243 3.887 4.534 . 0 0 "[ . 1 . 2]" 1
122 1 15 CYS HB3 1 16 CYS H 4.000 . 5.000 3.657 2.843 4.467 . 0 0 "[ . 1 . 2]" 1
123 1 16 CYS H 1 16 CYS HA 3.000 . 3.500 2.846 2.736 2.948 . 0 0 "[ . 1 . 2]" 1
124 1 16 CYS H 1 16 CYS HB2 4.000 . 5.000 2.290 2.095 2.539 . 0 0 "[ . 1 . 2]" 1
125 1 16 CYS H 1 16 CYS HB3 4.000 . 5.000 3.345 2.803 3.640 . 0 0 "[ . 1 . 2]" 1
126 1 16 CYS H 1 17 THR H 3.000 . 3.500 2.604 2.096 3.128 . 0 0 "[ . 1 . 2]" 1
127 1 16 CYS HB2 1 17 THR H 4.000 . 5.000 3.111 2.435 3.740 . 0 0 "[ . 1 . 2]" 1
128 1 16 CYS HB3 1 17 THR H 4.000 . 5.000 3.187 2.195 3.853 . 0 0 "[ . 1 . 2]" 1
129 1 17 THR H 1 17 THR HA 3.000 . 3.500 2.903 2.814 2.962 . 0 0 "[ . 1 . 2]" 1
130 1 17 THR H 1 17 THR HB 4.000 . 5.000 3.536 3.238 3.815 . 0 0 "[ . 1 . 2]" 1
131 1 17 THR H 1 17 THR MG 3.000 . 3.500 2.684 2.484 3.238 . 0 0 "[ . 1 . 2]" 1
132 1 17 THR H 1 18 GLY H 4.000 . 5.000 3.856 2.208 4.365 . 0 0 "[ . 1 . 2]" 1
133 1 17 THR HA 1 18 GLY H 2.000 . 2.700 2.288 2.134 2.857 0.157 13 0 "[ . 1 . 2]" 1
134 1 17 THR HB 1 18 GLY H 4.000 . 5.000 4.153 3.646 4.641 . 0 0 "[ . 1 . 2]" 1
135 1 17 THR MG 1 18 GLY H 4.000 . 5.000 3.953 3.586 4.367 . 0 0 "[ . 1 . 2]" 1
136 1 18 GLY H 1 18 GLY HA2 3.000 . 3.500 2.530 2.312 2.962 . 0 0 "[ . 1 . 2]" 1
137 1 18 GLY H 1 18 GLY HA3 3.000 . 3.500 2.902 2.599 2.981 . 0 0 "[ . 1 . 2]" 1
138 1 18 GLY H 1 19 SER H 4.000 . 5.000 4.355 3.950 4.597 . 0 0 "[ . 1 . 2]" 1
139 1 18 GLY HA2 1 19 SER H 2.000 . 2.700 2.488 2.193 2.758 0.058 17 0 "[ . 1 . 2]" 1
140 1 18 GLY HA3 1 19 SER H 4.000 . 5.000 2.660 2.355 3.112 . 0 0 "[ . 1 . 2]" 1
141 1 19 SER H 1 19 SER HA 3.000 . 3.500 2.945 2.886 2.974 . 0 0 "[ . 1 . 2]" 1
142 1 19 SER H 1 19 SER HB2 3.000 . 3.500 2.669 2.485 3.231 . 0 0 "[ . 1 . 2]" 1
143 1 19 SER H 1 19 SER HB3 4.000 . 5.000 3.566 2.475 3.948 . 0 0 "[ . 1 . 2]" 1
144 1 19 SER H 1 20 CYS H 4.000 . 5.000 4.459 4.013 4.587 . 0 0 "[ . 1 . 2]" 1
145 1 19 SER HA 1 20 CYS H 2.000 . 2.700 2.253 2.161 2.394 . 0 0 "[ . 1 . 2]" 1
146 1 19 SER HB2 1 20 CYS H 4.000 . 5.000 4.074 3.635 4.475 . 0 0 "[ . 1 . 2]" 1
147 1 19 SER HB3 1 20 CYS H 4.000 . 5.000 3.279 2.477 4.196 . 0 0 "[ . 1 . 2]" 1
148 1 20 CYS H 1 20 CYS HA 3.000 . 3.500 2.874 2.801 2.933 . 0 0 "[ . 1 . 2]" 1
149 1 20 CYS H 1 20 CYS QB 2.000 . 2.700 2.337 2.239 2.469 . 0 0 "[ . 1 . 2]" 1
150 1 20 CYS H 1 21 ARG H 4.000 . 5.000 4.113 3.709 4.496 . 0 0 "[ . 1 . 2]" 1
151 1 20 CYS HA 1 21 ARG H 2.000 . 2.700 2.243 2.129 2.398 . 0 0 "[ . 1 . 2]" 1
152 1 20 CYS QB 1 21 ARG H 4.000 . 5.000 3.731 3.151 3.936 . 0 0 "[ . 1 . 2]" 1
153 1 21 ARG H 1 24 LYS H 4.000 . 5.000 3.388 2.919 3.971 . 0 0 "[ . 1 . 2]" 1
154 1 21 ARG H 1 25 CYS HA 4.000 . 5.000 3.405 2.594 3.911 . 0 0 "[ . 1 . 2]" 1
155 1 21 ARG HA 1 21 ARG HG2 4.000 . 5.000 3.168 2.462 3.846 . 0 0 "[ . 1 . 2]" 1
156 1 21 ARG HA 1 21 ARG HG3 4.000 . 5.000 3.078 2.526 3.875 . 0 0 "[ . 1 . 2]" 1
157 1 21 ARG HA 1 22 ASN H 2.000 . 2.700 2.224 2.100 2.758 0.058 11 0 "[ . 1 . 2]" 1
158 1 21 ARG QB 1 22 ASN H 4.000 . 5.000 3.377 1.789 4.003 0.011 11 0 "[ . 1 . 2]" 1
159 1 22 ASN H 1 22 ASN HA 3.000 . 3.500 2.282 2.227 2.757 . 0 0 "[ . 1 . 2]" 1
160 1 22 ASN H 1 22 ASN HB2 4.000 . 5.000 3.172 2.480 3.665 . 0 0 "[ . 1 . 2]" 1
161 1 22 ASN H 1 22 ASN HB3 4.000 . 5.000 3.701 2.555 4.140 . 0 0 "[ . 1 . 2]" 1
162 1 22 ASN H 1 23 GLY H 4.000 . 5.000 2.780 2.576 4.269 . 0 0 "[ . 1 . 2]" 1
163 1 22 ASN HA 1 23 GLY H 2.000 . 2.700 2.757 2.194 2.921 0.221 2 0 "[ . 1 . 2]" 1
164 1 22 ASN HB3 1 24 LYS QZ 4.000 . 5.000 3.873 2.058 5.190 0.190 15 0 "[ . 1 . 2]" 1
165 1 23 GLY H 1 23 GLY HA2 3.000 . 3.500 2.300 2.270 2.365 . 0 0 "[ . 1 . 2]" 1
166 1 23 GLY H 1 23 GLY HA3 3.000 . 3.500 2.862 2.798 2.947 . 0 0 "[ . 1 . 2]" 1
167 1 23 GLY H 1 24 LYS H 4.000 . 5.000 2.694 2.534 2.856 . 0 0 "[ . 1 . 2]" 1
168 1 23 GLY HA2 1 24 LYS H 4.000 . 5.000 3.147 2.869 3.429 . 0 0 "[ . 1 . 2]" 1
169 1 23 GLY HA3 1 24 LYS H 4.000 . 5.000 3.450 3.259 3.595 . 0 0 "[ . 1 . 2]" 1
170 1 24 LYS H 1 24 LYS QZ 4.000 . 5.000 4.010 3.119 5.131 0.131 13 0 "[ . 1 . 2]" 1
171 1 24 LYS H 1 25 CYS H 4.000 . 5.000 4.379 4.195 4.467 . 0 0 "[ . 1 . 2]" 1
172 1 24 LYS HA 1 24 LYS HD2 4.000 . 5.000 4.304 3.600 4.689 . 0 0 "[ . 1 . 2]" 1
173 1 24 LYS HA 1 24 LYS HD3 4.000 . 5.000 4.812 4.310 4.954 . 0 0 "[ . 1 . 2]" 1
174 1 24 LYS HA 1 24 LYS HG2 4.000 . 5.000 2.614 2.479 2.749 . 0 0 "[ . 1 . 2]" 1
175 1 24 LYS HA 1 24 LYS HG3 4.000 . 5.000 3.289 3.027 3.760 . 0 0 "[ . 1 . 2]" 1
176 1 24 LYS HA 1 25 CYS H 2.000 . 2.700 2.283 2.166 2.405 . 0 0 "[ . 1 . 2]" 1
177 1 24 LYS HB2 1 24 LYS HD2 4.000 . 5.000 3.200 2.528 3.896 . 0 0 "[ . 1 . 2]" 1
178 1 24 LYS HB2 1 25 CYS H 4.000 . 5.000 3.878 3.606 4.268 . 0 0 "[ . 1 . 2]" 1
179 1 24 LYS HB3 1 25 CYS H 4.000 . 5.000 2.973 2.392 4.290 . 0 0 "[ . 1 . 2]" 1
180 1 24 LYS HD2 1 25 CYS H 4.000 . 5.000 4.659 2.969 5.237 0.237 9 0 "[ . 1 . 2]" 1
181 1 24 LYS HG2 1 25 CYS H 4.000 . 5.000 3.856 2.461 4.372 . 0 0 "[ . 1 . 2]" 1
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