NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
379241 |
1hth   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1hth
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 131
_Distance_constraint_stats_list.Viol_count 157
_Distance_constraint_stats_list.Viol_total 171.616
_Distance_constraint_stats_list.Viol_max 0.403
_Distance_constraint_stats_list.Viol_rms 0.0485
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0131
_Distance_constraint_stats_list.Viol_average_violations_only 0.1093
_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 SER 0.000 0.000 . 0 "[ . 1]"
1 2 VAL 0.465 0.192 5 0 "[ . 1]"
1 3 SER 0.904 0.192 5 0 "[ . 1]"
1 4 GLU 0.439 0.138 4 0 "[ . 1]"
1 5 ILE 0.082 0.042 3 0 "[ . 1]"
1 6 GLN 0.801 0.091 4 0 "[ . 1]"
1 7 LEU 0.000 0.000 . 0 "[ . 1]"
1 8 NLE 0.000 0.000 . 0 "[ . 1]"
1 9 HIS 0.721 0.091 4 0 "[ . 1]"
1 10 ASN 0.063 0.024 10 0 "[ . 1]"
1 11 LEU 0.195 0.171 2 0 "[ . 1]"
1 12 GLY 0.212 0.171 2 0 "[ . 1]"
1 13 ORN 0.373 0.204 6 0 "[ . 1]"
1 14 HIS 1.066 0.204 6 0 "[ . 1]"
1 15 LEU 1.847 0.283 1 0 "[ . 1]"
1 16 ASN 1.442 0.283 1 0 "[ . 1]"
1 17 GLU 0.170 0.165 1 0 "[ . 1]"
1 18 NLE 0.932 0.271 9 0 "[ . 1]"
1 19 GLU 0.546 0.145 7 0 "[ . 1]"
1 20 ARG 3.310 0.403 2 0 "[ . 1]"
1 21 VAL 3.332 0.271 9 0 "[ . 1]"
1 22 GLU 2.985 0.226 8 0 "[ . 1]"
1 23 TRP 7.815 0.403 2 0 "[ . 1]"
1 24 LEU 5.809 0.371 3 0 "[ . 1]"
1 25 ARG 0.000 0.000 . 0 "[ . 1]"
1 26 LYS 0.000 0.000 . 0 "[ . 1]"
1 27 LYS 0.206 0.145 8 0 "[ . 1]"
1 28 LEU 0.038 0.021 8 0 "[ . 1]"
1 29 GLN 0.036 0.020 9 0 "[ . 1]"
1 30 ASP 0.102 0.033 3 0 "[ . 1]"
1 31 VAL 0.114 0.037 1 0 "[ . 1]"
1 32 HIS 0.158 0.116 1 0 "[ . 1]"
1 33 ASN 0.162 0.116 1 0 "[ . 1]"
1 34 PHE 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 1 SER QB 1 2 VAL H 2.000 . 4.500 3.224 2.001 4.017 . 0 0 "[ . 1]" 1
2 1 2 VAL HA 1 3 SER H 2.000 . 3.000 2.523 2.194 3.027 0.027 9 0 "[ . 1]" 1
3 1 2 VAL HB 1 3 SER H 2.000 . 4.000 3.249 1.960 4.041 0.041 4 0 "[ . 1]" 1
4 1 2 VAL QG 1 3 SER H 2.000 . 5.500 2.644 1.808 3.703 0.192 5 0 "[ . 1]" 1
5 1 3 SER HA 1 4 GLU H 2.000 . 3.000 2.586 2.197 3.098 0.098 10 0 "[ . 1]" 1
6 1 3 SER HA 1 6 GLN QB 2.000 . 4.500 3.548 2.540 4.107 . 0 0 "[ . 1]" 1
7 1 3 SER HB2 1 4 GLU H 2.000 . 5.000 4.275 3.980 4.633 . 0 0 "[ . 1]" 1
8 1 3 SER HB3 1 4 GLU H 2.000 . 4.000 3.755 2.854 4.138 0.138 4 0 "[ . 1]" 1
9 1 4 GLU H 1 5 ILE H 2.000 . 3.000 2.584 2.272 2.862 . 0 0 "[ . 1]" 1
10 1 5 ILE HA 1 6 GLN H 2.000 . 3.000 2.891 2.524 3.042 0.042 3 0 "[ . 1]" 1
11 1 5 ILE HA 1 8 NLE HB2 2.000 . 3.500 2.863 2.525 3.163 . 0 0 "[ . 1]" 1
12 1 5 ILE HA 1 8 NLE HD2 2.000 . 5.500 3.698 2.055 4.904 . 0 0 "[ . 1]" 1
13 1 5 ILE HB 1 6 GLN H 2.000 . 5.000 4.251 3.652 4.603 . 0 0 "[ . 1]" 1
14 1 6 GLN HA 1 9 HIS H 2.000 . 5.000 3.267 3.041 3.458 . 0 0 "[ . 1]" 1
15 1 6 GLN HA 1 9 HIS HB2 2.000 . 4.000 4.068 4.045 4.091 0.091 4 0 "[ . 1]" 1
16 1 6 GLN HA 1 9 HIS HB3 2.000 . 4.000 2.550 2.430 2.732 . 0 0 "[ . 1]" 1
17 1 6 GLN HA 1 10 ASN HD21 2.000 . 5.000 4.752 4.291 5.000 0.000 5 0 "[ . 1]" 1
18 1 6 GLN HA 1 10 ASN HD22 2.000 . 5.000 4.956 4.790 5.020 0.020 4 0 "[ . 1]" 1
19 1 6 GLN QG 1 10 ASN HD21 2.000 . 5.500 4.085 3.478 4.934 . 0 0 "[ . 1]" 1
20 1 6 GLN QG 1 10 ASN HD22 2.000 . 5.500 3.497 2.999 4.668 . 0 0 "[ . 1]" 1
21 1 7 LEU HA 1 10 ASN H 2.000 . 4.000 3.573 3.087 3.899 . 0 0 "[ . 1]" 1
22 1 7 LEU HA 1 10 ASN QB 2.000 . 4.500 3.540 2.261 3.818 . 0 0 "[ . 1]" 1
23 1 7 LEU QD 1 9 HIS HD2 2.000 . 5.500 4.038 3.957 4.093 . 0 0 "[ . 1]" 1
24 1 8 NLE HA 1 9 HIS H 2.000 . 4.000 3.440 3.413 3.473 . 0 0 "[ . 1]" 1
25 1 8 NLE HA 1 10 ASN H 2.000 . 5.000 3.715 3.356 4.450 . 0 0 "[ . 1]" 1
26 1 8 NLE HA 1 11 LEU H 2.000 . 5.000 3.685 3.138 4.129 . 0 0 "[ . 1]" 1
27 1 8 NLE HB2 1 9 HIS H 2.000 . 4.500 2.933 2.767 3.090 . 0 0 "[ . 1]" 1
28 1 9 HIS H 1 10 ASN H 2.000 . 3.000 2.519 2.352 2.650 . 0 0 "[ . 1]" 1
29 1 9 HIS HA 1 12 GLY H 2.000 . 5.000 4.406 3.920 5.025 0.025 5 0 "[ . 1]" 1
30 1 9 HIS HB2 1 10 ASN H 2.000 . 5.000 4.414 4.038 4.617 . 0 0 "[ . 1]" 1
31 1 9 HIS HB3 1 10 ASN H 2.000 . 5.000 3.645 3.208 3.952 . 0 0 "[ . 1]" 1
32 1 10 ASN H 1 11 LEU H 2.000 . 3.000 2.618 2.396 3.024 0.024 10 0 "[ . 1]" 1
33 1 10 ASN HA 1 11 LEU H 2.000 . 4.000 3.548 3.457 3.588 . 0 0 "[ . 1]" 1
34 1 10 ASN QB 1 11 LEU H 2.000 . 4.500 2.513 2.040 3.017 . 0 0 "[ . 1]" 1
35 1 10 ASN QB 1 11 LEU QB 2.000 . 5.500 3.687 3.191 4.202 . 0 0 "[ . 1]" 1
36 1 11 LEU HA 1 12 GLY H 2.000 . 4.000 3.060 2.325 3.590 . 0 0 "[ . 1]" 1
37 1 11 LEU QB 1 12 GLY H 2.000 . 5.500 3.210 1.829 4.050 0.171 2 0 "[ . 1]" 1
38 1 11 LEU QD 1 12 GLY H 2.000 . 5.500 3.826 3.570 4.210 . 0 0 "[ . 1]" 1
39 1 11 LEU HG 1 12 GLY H 2.000 . 5.000 4.213 3.384 4.854 . 0 0 "[ . 1]" 1
40 1 13 ORN HA 1 14 HIS H 2.000 . 4.000 3.045 2.195 3.588 . 0 0 "[ . 1]" 1
41 1 13 ORN HE1 1 17 GLU QB 2.000 . 4.500 2.842 1.835 3.923 0.165 1 0 "[ . 1]" 1
42 1 13 ORN HG2 1 14 HIS H 2.000 . 5.000 3.421 1.796 4.432 0.204 6 0 "[ . 1]" 1
43 1 14 HIS H 1 15 LEU H 2.000 . 4.000 3.965 3.462 4.165 0.165 7 0 "[ . 1]" 1
44 1 14 HIS HB2 1 15 LEU H 2.000 . 5.000 3.795 2.108 4.529 . 0 0 "[ . 1]" 1
45 1 14 HIS HB2 1 16 ASN H 2.000 . 5.000 3.820 2.886 4.888 . 0 0 "[ . 1]" 1
46 1 14 HIS HB3 1 15 LEU H 2.000 . 4.000 3.088 1.875 3.869 0.125 5 0 "[ . 1]" 1
47 1 14 HIS HB3 1 16 ASN H 2.000 . 4.000 3.012 2.427 4.081 0.081 2 0 "[ . 1]" 1
48 1 15 LEU H 1 16 ASN H 2.000 . 4.000 2.737 2.529 3.047 . 0 0 "[ . 1]" 1
49 1 15 LEU H 1 17 GLU H 2.000 . 5.000 4.638 4.173 4.944 . 0 0 "[ . 1]" 1
50 1 15 LEU HA 1 16 ASN H 2.000 . 3.000 3.110 2.979 3.283 0.283 1 0 "[ . 1]" 1
51 1 15 LEU HA 1 17 GLU H 2.000 . 4.000 3.323 3.113 3.581 . 0 0 "[ . 1]" 1
52 1 15 LEU QB 1 16 ASN H 2.000 . 4.500 3.718 3.254 4.038 . 0 0 "[ . 1]" 1
53 1 15 LEU QD 1 16 ASN H 2.000 . 5.500 3.806 2.792 4.203 . 0 0 "[ . 1]" 1
54 1 16 ASN H 1 17 GLU H 2.000 . 3.000 2.397 2.280 2.529 . 0 0 "[ . 1]" 1
55 1 16 ASN HA 1 17 GLU H 2.000 . 4.000 3.391 3.313 3.472 . 0 0 "[ . 1]" 1
56 1 16 ASN HA 1 19 GLU HB2 2.000 . 5.000 2.517 1.855 3.222 0.145 7 0 "[ . 1]" 1
57 1 16 ASN QB 1 17 GLU H 2.000 . 5.500 3.321 2.894 3.858 . 0 0 "[ . 1]" 1
58 1 18 NLE HA 1 19 GLU H 2.000 . 3.000 3.031 2.958 3.142 0.142 2 0 "[ . 1]" 1
59 1 18 NLE HA 1 21 VAL H 2.000 . 5.000 3.755 3.290 4.492 . 0 0 "[ . 1]" 1
60 1 18 NLE HA 1 21 VAL HB 2.000 . 5.000 4.479 2.594 5.075 0.075 7 0 "[ . 1]" 1
61 1 18 NLE HA 1 21 VAL MG2 2.000 . 5.000 3.499 1.859 5.271 0.271 9 0 "[ . 1]" 1
62 1 18 NLE HG2 1 19 GLU H 2.000 . 5.500 4.505 4.322 4.934 . 0 0 "[ . 1]" 1
63 1 19 GLU H 1 20 ARG H 2.000 . 4.000 2.359 2.101 2.928 . 0 0 "[ . 1]" 1
64 1 19 GLU HA 1 22 GLU H 2.000 . 5.000 4.017 3.731 4.444 . 0 0 "[ . 1]" 1
65 1 20 ARG HA 1 23 TRP H 2.000 . 5.000 2.849 2.656 2.994 . 0 0 "[ . 1]" 1
66 1 20 ARG HA 1 23 TRP QB 2.000 . 3.500 3.046 2.918 3.149 . 0 0 "[ . 1]" 1
67 1 20 ARG HA 1 23 TRP HE3 2.000 . 5.000 5.331 5.235 5.403 0.403 2 0 "[ . 1]" 1
68 1 21 VAL H 1 22 GLU H 2.000 . 3.000 2.693 2.663 2.728 . 0 0 "[ . 1]" 1
69 1 21 VAL HA 1 22 GLU H 2.000 . 4.000 3.450 3.436 3.456 . 0 0 "[ . 1]" 1
70 1 21 VAL HA 1 23 TRP H 2.000 . 5.000 5.041 4.946 5.093 0.093 2 0 "[ . 1]" 1
71 1 21 VAL HA 1 24 LEU H 2.000 . 4.000 4.072 4.002 4.172 0.172 2 0 "[ . 1]" 1
72 1 21 VAL HA 1 24 LEU HB2 2.000 . 3.000 2.541 2.291 2.972 . 0 0 "[ . 1]" 1
73 1 21 VAL HA 1 24 LEU HB3 2.000 . 3.000 3.144 3.045 3.210 0.210 5 0 "[ . 1]" 1
74 1 21 VAL MG1 1 22 GLU H 2.000 . 4.500 2.967 1.907 4.100 0.093 6 0 "[ . 1]" 1
75 1 21 VAL MG2 1 22 GLU H 2.000 . 5.500 3.025 2.026 3.723 . 0 0 "[ . 1]" 1
76 1 22 GLU H 1 23 TRP H 2.000 . 3.000 2.751 2.688 2.828 . 0 0 "[ . 1]" 1
77 1 22 GLU H 1 24 LEU H 2.000 . 5.000 4.028 3.975 4.082 . 0 0 "[ . 1]" 1
78 1 22 GLU HA 1 24 LEU H 2.000 . 5.000 5.115 5.038 5.178 0.178 3 0 "[ . 1]" 1
79 1 22 GLU HA 1 25 ARG H 2.000 . 5.000 4.136 3.930 4.342 . 0 0 "[ . 1]" 1
80 1 22 GLU HA 1 25 ARG HB3 2.000 . 4.000 3.833 3.627 3.978 . 0 0 "[ . 1]" 1
81 1 22 GLU QB 1 23 TRP H 2.000 . 4.000 2.303 2.130 2.506 . 0 0 "[ . 1]" 1
82 1 22 GLU QB 1 23 TRP HD1 2.000 . 5.500 4.788 4.761 4.810 . 0 0 "[ . 1]" 1
83 1 22 GLU QG 1 23 TRP H 2.000 . 5.500 1.830 1.774 1.920 0.226 8 0 "[ . 1]" 1
84 1 22 GLU QG 1 23 TRP HD1 2.000 . 5.500 4.238 3.890 4.559 . 0 0 "[ . 1]" 1
85 1 22 GLU QG 1 23 TRP HE3 2.000 . 5.500 5.339 5.288 5.365 . 0 0 "[ . 1]" 1
86 1 23 TRP H 1 24 LEU H 2.000 . 4.000 2.813 2.707 2.882 . 0 0 "[ . 1]" 1
87 1 23 TRP HA 1 24 LEU H 2.000 . 4.000 3.544 3.525 3.556 . 0 0 "[ . 1]" 1
88 1 23 TRP HA 1 26 LYS H 2.000 . 5.000 3.343 2.908 3.685 . 0 0 "[ . 1]" 1
89 1 23 TRP HA 1 26 LYS QB 2.000 . 4.500 3.410 2.671 4.097 . 0 0 "[ . 1]" 1
90 1 23 TRP HA 1 26 LYS QD 2.000 . 4.500 3.273 2.191 4.083 . 0 0 "[ . 1]" 1
91 1 23 TRP HB2 1 24 LEU H 2.000 . 5.000 3.804 3.752 3.864 . 0 0 "[ . 1]" 1
92 1 23 TRP HB3 1 24 LEU H 2.000 . 5.000 3.373 3.264 3.502 . 0 0 "[ . 1]" 1
93 1 23 TRP HD1 1 24 LEU QD 2.000 . 5.500 3.547 3.184 3.886 . 0 0 "[ . 1]" 1
94 1 23 TRP HE1 1 24 LEU QD 2.000 . 4.500 2.628 2.279 2.921 . 0 0 "[ . 1]" 1
95 1 23 TRP HE3 1 24 LEU H 2.000 . 5.000 3.265 3.147 3.424 . 0 0 "[ . 1]" 1
96 1 23 TRP HE3 1 24 LEU HA 2.000 . 4.000 2.755 2.619 2.893 . 0 0 "[ . 1]" 1
97 1 23 TRP HE3 1 24 LEU HB2 2.000 . 5.000 4.833 4.751 4.930 . 0 0 "[ . 1]" 1
98 1 23 TRP HE3 1 24 LEU HB3 2.000 . 5.000 5.235 5.115 5.371 0.371 3 0 "[ . 1]" 1
99 1 23 TRP HE3 1 24 LEU QD 2.000 . 5.500 3.630 3.230 3.970 . 0 0 "[ . 1]" 1
100 1 23 TRP HZ2 1 27 LYS QG 2.000 . 5.500 4.722 4.485 4.890 . 0 0 "[ . 1]" 1
101 1 23 TRP HZ3 1 24 LEU QD 2.000 . 5.500 3.522 2.744 4.133 . 0 0 "[ . 1]" 1
102 1 24 LEU H 1 25 ARG H 2.000 . 4.000 3.014 2.894 3.161 . 0 0 "[ . 1]" 1
103 1 24 LEU HA 1 27 LYS QB 2.000 . 4.000 2.787 2.180 4.145 0.145 8 0 "[ . 1]" 1
104 1 25 ARG HA 1 26 LYS H 2.000 . 4.000 3.572 3.528 3.586 . 0 0 "[ . 1]" 1
105 1 26 LYS HA 1 29 GLN H 2.000 . 4.000 3.449 2.896 3.998 . 0 0 "[ . 1]" 1
106 1 26 LYS HA 1 29 GLN HB3 2.000 . 4.000 3.369 2.708 3.835 . 0 0 "[ . 1]" 1
107 1 27 LYS HA 1 28 LEU H 2.000 . 4.000 3.276 2.195 3.590 . 0 0 "[ . 1]" 1
108 1 27 LYS HA 1 30 ASP HB2 2.000 . 5.000 4.288 2.877 5.033 0.033 3 0 "[ . 1]" 1
109 1 28 LEU HA 1 31 VAL H 2.000 . 5.000 4.584 3.326 5.021 0.021 8 0 "[ . 1]" 1
110 1 29 GLN H 1 30 ASP H 2.000 . 5.000 2.707 1.980 4.335 0.020 9 0 "[ . 1]" 1
111 1 29 GLN HA 1 30 ASP H 2.000 . 4.000 3.098 2.238 3.587 . 0 0 "[ . 1]" 1
112 1 29 GLN HB2 1 30 ASP H 2.000 . 5.000 4.098 2.590 4.669 . 0 0 "[ . 1]" 1
113 1 29 GLN HB3 1 30 ASP H 2.000 . 5.000 3.729 2.453 4.225 . 0 0 "[ . 1]" 1
114 1 29 GLN QG 1 30 ASP H 2.000 . 5.500 4.310 3.601 4.828 . 0 0 "[ . 1]" 1
115 1 30 ASP H 1 31 VAL H 2.000 . 4.000 2.421 1.995 3.279 0.005 8 0 "[ . 1]" 1
116 1 30 ASP HA 1 31 VAL H 2.000 . 4.000 3.286 2.674 3.586 . 0 0 "[ . 1]" 1
117 1 30 ASP HB2 1 31 VAL H 2.000 . 5.000 3.733 2.747 4.536 . 0 0 "[ . 1]" 1
118 1 30 ASP HB3 1 31 VAL H 2.000 . 5.000 3.476 2.189 4.667 . 0 0 "[ . 1]" 1
119 1 31 VAL H 1 32 HIS H 2.000 . 4.000 3.458 2.891 4.020 0.020 10 0 "[ . 1]" 1
120 1 31 VAL HA 1 32 HIS H 2.000 . 3.000 2.524 2.205 3.014 0.014 2 0 "[ . 1]" 1
121 1 31 VAL HA 1 33 ASN H 2.000 . 5.000 4.429 3.107 5.037 0.037 1 0 "[ . 1]" 1
122 1 31 VAL HB 1 32 HIS H 2.000 . 5.000 4.459 4.058 4.673 . 0 0 "[ . 1]" 1
123 1 31 VAL QG 1 32 HIS H 2.000 . 4.500 3.184 2.576 3.400 . 0 0 "[ . 1]" 1
124 1 32 HIS H 1 33 ASN H 2.000 . 4.000 2.789 1.991 4.116 0.116 1 0 "[ . 1]" 1
125 1 32 HIS HA 1 33 ASN H 2.000 . 4.000 3.052 2.307 3.587 . 0 0 "[ . 1]" 1
126 1 32 HIS HB2 1 33 ASN H 2.000 . 5.000 3.914 2.388 4.651 . 0 0 "[ . 1]" 1
127 1 32 HIS HB3 1 33 ASN H 2.000 . 5.000 3.787 2.078 4.684 . 0 0 "[ . 1]" 1
128 1 33 ASN H 1 34 PHE H 2.000 . 4.000 2.931 2.189 3.651 . 0 0 "[ . 1]" 1
129 1 33 ASN HA 1 34 PHE H 2.000 . 5.000 3.246 2.271 3.585 . 0 0 "[ . 1]" 1
130 1 33 ASN HB2 1 34 PHE H 2.000 . 5.000 3.562 2.292 4.628 . 0 0 "[ . 1]" 1
131 1 33 ASN HB3 1 34 PHE H 2.000 . 5.000 3.370 2.044 4.576 . 0 0 "[ . 1]" 1
stop_
save_
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