NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
648954 |
6sft   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6sft
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 376
_Distance_constraint_stats_list.Viol_count 397
_Distance_constraint_stats_list.Viol_total 704.033
_Distance_constraint_stats_list.Viol_max 1.098
_Distance_constraint_stats_list.Viol_rms 0.0840
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0187
_Distance_constraint_stats_list.Viol_average_violations_only 0.1773
_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 3 PRO 1.039 0.337 5 0 "[ . 1]"
1 4 ARG 0.000 0.000 . 0 "[ . 1]"
1 5 GLU 0.815 0.219 6 0 "[ . 1]"
1 6 TRP 19.270 0.816 7 10 [***-**+***]
1 7 VAL 3.905 0.274 2 0 "[ . 1]"
1 8 GLU 2.270 0.198 6 0 "[ . 1]"
1 9 ALA 2.621 0.209 10 0 "[ . 1]"
1 10 VAL 1.803 0.104 7 0 "[ . 1]"
1 11 ALA 1.258 0.084 5 0 "[ . 1]"
1 12 TYR 0.655 0.104 7 0 "[ . 1]"
1 13 VAL 9.420 0.816 7 10 [***-**+***]
1 14 GLY 0.000 0.000 . 0 "[ . 1]"
1 15 PRO 5.882 0.318 6 0 "[ . 1]"
1 16 ASP 8.709 0.287 8 0 "[ . 1]"
1 17 ARG 11.869 1.042 7 10 [******+-**]
1 18 ARG 13.816 1.042 7 10 [******+-**]
1 19 ARG 3.478 1.098 8 2 "[ - + 1]"
1 20 PHE 2.640 1.098 8 2 "[ - + 1]"
1 21 ASN 2.679 0.227 1 0 "[ . 1]"
1 22 SER 1.947 0.203 7 0 "[ . 1]"
1 23 ALA 0.000 0.000 . 0 "[ . 1]"
1 24 ASP 0.000 0.000 . 0 "[ . 1]"
1 25 TYR 5.485 0.225 10 0 "[ . 1]"
1 26 LYS 0.292 0.048 9 0 "[ . 1]"
1 27 GLY 0.020 0.020 6 0 "[ . 1]"
1 28 PRO 0.020 0.020 6 0 "[ . 1]"
1 29 ARG 1.120 0.179 5 0 "[ . 1]"
1 30 LYS 1.532 0.180 3 0 "[ . 1]"
1 31 ARG 14.585 0.612 10 10 [**-******+]
1 32 LYS 1.723 0.178 2 0 "[ . 1]"
1 33 ALA 0.076 0.076 7 0 "[ . 1]"
1 34 ASP 12.321 0.612 10 10 [**-******+]
1 35 ALA 0.075 0.025 6 0 "[ . 1]"
1 36 SER 1.694 0.196 1 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 3 PRO HA 1 4 ARG H 3.500 . 3.500 2.737 2.397 3.354 . 0 0 "[ . 1]" 1
2 1 3 PRO QB 1 4 ARG H 5.000 . 5.000 2.250 1.702 2.783 . 0 0 "[ . 1]" 1
3 1 3 PRO QG 1 4 ARG H 5.000 . 5.000 3.478 2.033 4.362 . 0 0 "[ . 1]" 1
4 1 3 PRO QD 1 6 TRP HE3 5.000 . 5.000 4.993 4.150 5.337 0.337 5 0 "[ . 1]" 1
5 1 4 ARG H 1 4 ARG HG2 4.000 . 4.000 2.873 1.897 3.483 . 0 0 "[ . 1]" 1
6 1 4 ARG H 1 4 ARG QD 5.500 . 5.500 4.024 3.753 4.344 . 0 0 "[ . 1]" 1
7 1 4 ARG HA 1 5 GLU H 3.500 . 3.500 2.946 2.119 3.271 . 0 0 "[ . 1]" 1
8 1 4 ARG HB2 1 5 GLU H 5.500 . 5.500 2.787 1.917 4.480 . 0 0 "[ . 1]" 1
9 1 4 ARG H 1 5 GLU H 5.000 . 5.000 4.049 2.547 4.543 . 0 0 "[ . 1]" 1
10 1 4 ARG QG 1 5 GLU H 5.000 . 5.000 3.446 2.067 4.178 . 0 0 "[ . 1]" 1
11 1 4 ARG HB2 1 6 TRP H 5.500 . 6.000 4.990 3.690 5.962 . 0 0 "[ . 1]" 1
12 1 5 GLU H 1 5 GLU HG2 5.000 . 5.000 3.765 3.224 5.205 0.205 3 0 "[ . 1]" 1
13 1 5 GLU HA 1 6 TRP H 3.500 . 3.500 2.665 2.546 2.821 . 0 0 "[ . 1]" 1
14 1 5 GLU HB2 1 6 TRP H 5.000 . 5.000 4.473 4.273 4.755 . 0 0 "[ . 1]" 1
15 1 5 GLU H 1 6 TRP H 5.000 . 5.000 2.975 2.761 3.265 . 0 0 "[ . 1]" 1
16 1 5 GLU HG2 1 6 TRP H 5.500 . 5.500 5.228 5.070 5.719 0.219 6 0 "[ . 1]" 1
17 1 6 TRP QB 1 6 TRP HD1 3.500 . 3.500 2.617 2.570 2.648 . 0 0 "[ . 1]" 1
18 1 6 TRP QB 1 6 TRP HE3 3.500 . 3.500 2.616 2.579 2.654 . 0 0 "[ . 1]" 1
19 1 6 TRP HA 1 6 TRP HD1 4.000 . 4.000 4.022 3.988 4.067 0.067 4 0 "[ . 1]" 1
20 1 6 TRP H 1 6 TRP HD1 5.000 . 5.000 5.102 5.052 5.132 0.132 4 0 "[ . 1]" 1
21 1 6 TRP H 1 6 TRP HE3 5.000 . 5.000 4.972 4.896 5.000 . 0 0 "[ . 1]" 1
22 1 6 TRP HA 1 7 VAL H 4.000 . 4.000 2.125 2.096 2.171 . 0 0 "[ . 1]" 1
23 1 6 TRP QB 1 7 VAL H 5.000 . 5.000 3.844 3.798 3.889 . 0 0 "[ . 1]" 1
24 1 6 TRP HE3 1 7 VAL H 5.500 . 5.500 4.855 4.807 4.924 . 0 0 "[ . 1]" 1
25 1 6 TRP HD1 1 7 VAL HA 5.500 . 5.500 4.154 3.985 4.308 . 0 0 "[ . 1]" 1
26 1 6 TRP HE3 1 7 VAL QG 5.500 . 5.500 5.727 5.658 5.774 0.274 2 0 "[ . 1]" 1
27 1 6 TRP H 1 7 VAL QG 5.500 . 5.500 5.064 5.032 5.114 . 0 0 "[ . 1]" 1
28 1 6 TRP QB 1 7 VAL QG 5.500 . 6.000 4.857 4.819 4.901 . 0 0 "[ . 1]" 1
29 1 6 TRP HA 1 7 VAL QG 5.000 . 5.000 3.603 3.517 3.699 . 0 0 "[ . 1]" 1
30 1 6 TRP HD1 1 8 GLU QG 5.000 . 5.000 4.101 2.198 4.940 . 0 0 "[ . 1]" 1
31 1 6 TRP QB 1 8 GLU H 5.000 . 5.500 5.621 5.569 5.698 0.198 6 0 "[ . 1]" 1
32 1 6 TRP HD1 1 8 GLU H 5.000 . 5.000 4.194 4.034 4.431 . 0 0 "[ . 1]" 1
33 1 6 TRP HE1 1 8 GLU HB2 5.000 . 5.000 3.827 2.948 5.173 0.173 6 0 "[ . 1]" 1
34 1 6 TRP HD1 1 8 GLU HB2 5.000 . 6.000 3.929 2.888 5.084 . 0 0 "[ . 1]" 1
35 1 6 TRP HE1 1 8 GLU QG 5.000 . 5.000 3.922 2.138 4.959 . 0 0 "[ . 1]" 1
36 1 6 TRP HD1 1 8 GLU HA 5.500 . 6.000 4.595 4.485 4.750 . 0 0 "[ . 1]" 1
37 1 6 TRP HE1 1 8 GLU HA 5.500 . 6.000 4.080 3.943 4.274 . 0 0 "[ . 1]" 1
38 1 6 TRP HD1 1 8 GLU QB 5.500 . 5.500 3.151 2.852 4.338 . 0 0 "[ . 1]" 1
39 1 6 TRP HE1 1 13 VAL QG 5.000 . 5.000 3.006 2.959 3.061 . 0 0 "[ . 1]" 1
40 1 6 TRP HE1 1 13 VAL HA 5.500 . 6.000 4.709 4.638 4.796 . 0 0 "[ . 1]" 1
41 1 6 TRP HE1 1 13 VAL HB 5.500 . 6.000 6.080 6.050 6.131 0.131 2 0 "[ . 1]" 1
42 1 6 TRP HZ2 1 13 VAL QG . . 4.000 2.493 2.453 2.571 . 0 0 "[ . 1]" 1
43 1 6 TRP HD1 1 13 VAL QG 5.500 . 5.500 4.878 4.834 4.946 . 0 0 "[ . 1]" 1
44 1 6 TRP HE3 1 13 VAL QG 5.500 . 6.000 6.149 6.093 6.246 0.246 7 0 "[ . 1]" 1
45 1 6 TRP HH2 1 13 VAL QG 5.000 . 5.000 4.062 4.001 4.155 . 0 0 "[ . 1]" 1
46 1 6 TRP HZ3 1 13 VAL QG . . 5.000 5.713 5.650 5.816 0.816 7 10 [***-**+***] 1
47 1 6 TRP HZ2 1 14 GLY QA 5.500 . 6.000 3.254 3.178 3.324 . 0 0 "[ . 1]" 1
48 1 6 TRP HE3 1 14 GLY QA 5.500 . 6.000 4.354 4.197 4.537 . 0 0 "[ . 1]" 1
49 1 6 TRP HH2 1 14 GLY QA 5.500 . 6.000 3.023 2.943 3.068 . 0 0 "[ . 1]" 1
50 1 6 TRP HZ3 1 14 GLY QA 5.500 . 6.000 3.652 3.562 3.738 . 0 0 "[ . 1]" 1
51 1 6 TRP HZ3 1 15 PRO HA 5.500 . 5.500 5.118 4.831 5.287 . 0 0 "[ . 1]" 1
52 1 6 TRP HE3 1 15 PRO HA 4.000 . 4.000 3.969 3.720 4.147 0.147 4 0 "[ . 1]" 1
53 1 6 TRP HE1 1 15 PRO QD 5.500 . 6.000 6.271 6.209 6.318 0.318 6 0 "[ . 1]" 1
54 1 6 TRP HZ3 1 15 PRO HD2 5.000 . 5.500 4.473 4.327 4.566 . 0 0 "[ . 1]" 1
55 1 6 TRP HZ3 1 15 PRO HD3 5.000 . 5.000 2.782 2.693 2.854 . 0 0 "[ . 1]" 1
56 1 6 TRP HE3 1 15 PRO HD3 5.000 . 5.500 3.821 3.656 3.969 . 0 0 "[ . 1]" 1
57 1 6 TRP HE3 1 15 PRO HD2 5.000 . 5.500 5.430 5.341 5.549 0.049 7 0 "[ . 1]" 1
58 1 6 TRP HZ3 1 15 PRO QB 5.000 . 5.500 4.521 3.971 5.114 . 0 0 "[ . 1]" 1
59 1 6 TRP HH2 1 15 PRO HD3 5.500 . 5.500 3.716 3.559 3.878 . 0 0 "[ . 1]" 1
60 1 6 TRP HH2 1 15 PRO HD2 5.000 . 5.500 4.985 4.804 5.207 . 0 0 "[ . 1]" 1
61 1 6 TRP HH2 1 15 PRO QG 5.500 . 6.000 5.264 4.727 5.633 . 0 0 "[ . 1]" 1
62 1 6 TRP HZ2 1 15 PRO QD 5.000 . 5.500 4.933 4.829 5.030 . 0 0 "[ . 1]" 1
63 1 6 TRP HE3 1 15 PRO HG2 5.500 . 6.000 5.616 4.920 6.122 0.122 5 0 "[ . 1]" 1
64 1 6 TRP HZ3 1 15 PRO HG2 5.500 . 6.000 5.071 4.244 5.664 . 0 0 "[ . 1]" 1
65 1 6 TRP HA 1 16 ASP H 5.000 . 5.000 4.038 3.765 4.301 . 0 0 "[ . 1]" 1
66 1 7 VAL HA 1 8 GLU H 3.500 . 3.500 2.250 2.240 2.263 . 0 0 "[ . 1]" 1
67 1 7 VAL HB 1 8 GLU H 5.000 . 5.000 4.310 4.280 4.333 . 0 0 "[ . 1]" 1
68 1 7 VAL MG2 1 8 GLU H 4.000 . 4.000 2.777 2.723 2.828 . 0 0 "[ . 1]" 1
69 1 7 VAL QG 1 8 GLU HA 5.500 . 5.500 3.592 3.566 3.605 . 0 0 "[ . 1]" 1
70 1 7 VAL MG2 1 9 ALA H 5.500 . 6.000 3.893 3.843 3.963 . 0 0 "[ . 1]" 1
71 1 7 VAL MG2 1 9 ALA MB 5.500 . 6.000 3.019 2.975 3.067 . 0 0 "[ . 1]" 1
72 1 7 VAL HA 1 9 ALA MB 5.500 . 5.500 5.664 5.625 5.709 0.209 10 0 "[ . 1]" 1
73 1 7 VAL MG2 1 12 TYR QB 5.500 . 6.000 4.552 4.457 4.636 . 0 0 "[ . 1]" 1
74 1 7 VAL HB 1 12 TYR QD 5.500 . 6.500 5.510 5.437 5.625 . 0 0 "[ . 1]" 1
75 1 7 VAL HB 1 12 TYR QE 5.500 . 6.500 5.430 5.189 5.686 . 0 0 "[ . 1]" 1
76 1 7 VAL MG2 1 12 TYR QD 5.500 . 6.500 3.689 3.504 3.775 . 0 0 "[ . 1]" 1
77 1 7 VAL MG2 1 12 TYR QE 5.500 . 6.500 4.650 4.420 4.854 . 0 0 "[ . 1]" 1
78 1 7 VAL MG2 1 13 VAL HA 5.500 . 6.000 5.261 5.172 5.322 . 0 0 "[ . 1]" 1
79 1 7 VAL H 1 14 GLY H 5.500 . 5.500 4.008 3.939 4.090 . 0 0 "[ . 1]" 1
80 1 7 VAL QG 1 14 GLY H 5.500 . 6.000 3.446 3.387 3.503 . 0 0 "[ . 1]" 1
81 1 7 VAL H 1 15 PRO HA 5.500 . 5.500 3.068 2.943 3.238 . 0 0 "[ . 1]" 1
82 1 7 VAL QG 1 15 PRO HA 5.000 . 5.000 3.153 2.999 3.411 . 0 0 "[ . 1]" 1
83 1 7 VAL MG2 1 16 ASP H 5.500 . 6.000 5.506 5.363 5.683 . 0 0 "[ . 1]" 1
84 1 7 VAL MG2 1 16 ASP HA 5.500 . 6.000 4.467 4.317 4.555 . 0 0 "[ . 1]" 1
85 1 7 VAL HB 1 16 ASP H 5.500 . 6.000 4.499 4.321 4.714 . 0 0 "[ . 1]" 1
86 1 7 VAL QG 1 16 ASP QB 5.000 . 5.000 2.854 2.755 3.009 . 0 0 "[ . 1]" 1
87 1 7 VAL QG 1 16 ASP H 4.000 . 4.000 3.021 2.948 3.150 . 0 0 "[ . 1]" 1
88 1 7 VAL QG 1 17 ARG H 5.000 . 5.000 3.852 3.765 3.945 . 0 0 "[ . 1]" 1
89 1 7 VAL QG 1 17 ARG QH2 5.500 . 5.500 4.867 4.762 4.944 . 0 0 "[ . 1]" 1
90 1 8 GLU H 1 8 GLU QG 4.000 . 5.000 3.238 1.989 4.264 . 0 0 "[ . 1]" 1
91 1 8 GLU HA 1 9 ALA H 3.500 . 3.500 2.137 2.106 2.155 . 0 0 "[ . 1]" 1
92 1 8 GLU HB2 1 9 ALA H 5.000 . 5.000 4.171 3.689 4.520 . 0 0 "[ . 1]" 1
93 1 8 GLU H 1 9 ALA MB 5.000 . 5.000 4.631 4.611 4.662 . 0 0 "[ . 1]" 1
94 1 8 GLU QG 1 9 ALA H 5.500 . 5.500 3.922 3.262 4.518 . 0 0 "[ . 1]" 1
95 1 8 GLU H 1 9 ALA H 5.000 . 5.000 4.188 4.176 4.210 . 0 0 "[ . 1]" 1
96 1 8 GLU HA 1 9 ALA MB 4.000 . 4.000 4.088 4.065 4.101 0.101 4 0 "[ . 1]" 1
97 1 8 GLU HA 1 10 VAL H 4.000 4.000 14.000 6.268 6.248 6.292 . 0 0 "[ . 1]" 1
98 1 8 GLU H 1 13 VAL QG 6.000 . 6.500 5.244 5.129 5.336 . 0 0 "[ . 1]" 1
99 1 8 GLU HA 1 13 VAL QG 5.500 . 5.500 3.045 2.929 3.130 . 0 0 "[ . 1]" 1
100 1 8 GLU HA 1 14 GLY H 5.500 . 5.500 3.618 3.553 3.682 . 0 0 "[ . 1]" 1
101 1 9 ALA HA 1 10 VAL H 3.500 . 3.500 2.351 2.329 2.368 . 0 0 "[ . 1]" 1
102 1 9 ALA MB 1 10 VAL H 3.500 . 3.500 2.726 2.670 2.781 . 0 0 "[ . 1]" 1
103 1 9 ALA H 1 10 VAL HA 4.000 4.000 14.000 5.156 5.117 5.184 . 0 0 "[ . 1]" 1
104 1 9 ALA HA 1 10 VAL MG2 5.500 . 6.000 4.325 3.990 5.563 . 0 0 "[ . 1]" 1
105 1 9 ALA MB 1 10 VAL MG2 5.500 . 5.500 3.630 3.172 5.148 . 0 0 "[ . 1]" 1
106 1 9 ALA H 1 12 TYR H 4.000 . 4.000 3.997 3.941 4.033 0.033 1 0 "[ . 1]" 1
107 1 9 ALA H 1 12 TYR QD 5.500 . 5.500 4.164 4.041 4.222 . 0 0 "[ . 1]" 1
108 1 9 ALA H 1 13 VAL HA 4.000 . 4.000 3.029 2.985 3.063 . 0 0 "[ . 1]" 1
109 1 9 ALA H 1 13 VAL QG 4.000 . 5.500 3.011 2.906 3.097 . 0 0 "[ . 1]" 1
110 1 9 ALA MB 1 13 VAL QG 4.000 . 6.500 4.093 4.042 4.159 . 0 0 "[ . 1]" 1
111 1 9 ALA MB 1 17 ARG QH2 5.500 . 5.500 5.142 5.057 5.223 . 0 0 "[ . 1]" 1
112 1 10 VAL HA 1 11 ALA H 3.500 . 3.500 3.579 3.574 3.584 0.084 5 0 "[ . 1]" 1
113 1 10 VAL H 1 11 ALA H 4.000 . 4.000 2.968 2.954 2.976 . 0 0 "[ . 1]" 1
114 1 10 VAL HB 1 11 ALA H 4.000 . 4.000 3.809 3.729 4.031 0.031 2 0 "[ . 1]" 1
115 1 10 VAL H 1 11 ALA HA 5.500 . 5.500 5.541 5.529 5.550 0.050 10 0 "[ . 1]" 1
116 1 10 VAL HA 1 11 ALA HA 5.500 . 5.500 4.646 4.635 4.652 . 0 0 "[ . 1]" 1
117 1 10 VAL MG2 1 11 ALA H 4.000 . 4.000 2.434 2.105 3.671 . 0 0 "[ . 1]" 1
118 1 10 VAL MG2 1 11 ALA HA 5.500 . 5.500 3.656 3.615 3.750 . 0 0 "[ . 1]" 1
119 1 10 VAL MG2 1 12 TYR H 4.000 4.000 14.000 4.186 3.896 5.218 0.104 7 0 "[ . 1]" 1
120 1 10 VAL H 1 12 TYR H 4.000 4.000 14.000 4.123 4.096 4.148 . 0 0 "[ . 1]" 1
121 1 10 VAL H 1 13 VAL QG 6.000 . 6.000 5.045 4.966 5.115 . 0 0 "[ . 1]" 1
122 1 11 ALA HA 1 12 TYR H 3.500 . 3.500 3.494 3.482 3.504 0.004 1 0 "[ . 1]" 1
123 1 11 ALA H 1 12 TYR H 4.000 . 4.000 2.189 2.156 2.227 . 0 0 "[ . 1]" 1
124 1 11 ALA MB 1 12 TYR H 5.000 . 5.000 2.828 2.812 2.841 . 0 0 "[ . 1]" 1
125 1 11 ALA MB 1 12 TYR QB 4.000 . 4.000 3.481 3.466 3.494 . 0 0 "[ . 1]" 1
126 1 12 TYR H 1 13 VAL QG 5.500 . 5.500 3.828 3.792 3.879 . 0 0 "[ . 1]" 1
127 1 12 TYR QB 1 13 VAL H 5.500 . 5.500 3.788 3.768 3.814 . 0 0 "[ . 1]" 1
128 1 12 TYR HA 1 13 VAL QG 5.500 . 5.500 3.642 3.610 3.671 . 0 0 "[ . 1]" 1
129 1 12 TYR HA 1 13 VAL H 4.000 . 4.000 2.155 2.143 2.165 . 0 0 "[ . 1]" 1
130 1 12 TYR QE 1 14 GLY QA 5.500 . 6.500 3.646 3.525 3.828 . 0 0 "[ . 1]" 1
131 1 12 TYR QD 1 16 ASP HA 4.000 4.000 14.000 4.986 4.851 5.245 . 0 0 "[ . 1]" 1
132 1 12 TYR QE 1 16 ASP HA 5.500 . 6.500 3.531 3.347 3.746 . 0 0 "[ . 1]" 1
133 1 12 TYR QB 1 17 ARG QH2 5.500 . 6.000 3.023 2.930 3.136 . 0 0 "[ . 1]" 1
134 1 12 TYR HB2 1 17 ARG QH2 5.000 . 5.000 3.156 3.041 3.299 . 0 0 "[ . 1]" 1
135 1 12 TYR QE 1 17 ARG HD3 5.500 . 6.500 2.947 2.769 3.094 . 0 0 "[ . 1]" 1
136 1 12 TYR QE 1 17 ARG HD2 5.500 . 6.500 4.500 4.309 4.644 . 0 0 "[ . 1]" 1
137 1 12 TYR QE 1 17 ARG HE 5.500 . 6.500 3.718 3.619 3.802 . 0 0 "[ . 1]" 1
138 1 12 TYR QE 1 17 ARG QG 5.500 . 6.500 3.316 3.232 3.365 . 0 0 "[ . 1]" 1
139 1 12 TYR QE 1 17 ARG H 5.500 . 6.500 4.061 3.924 4.188 . 0 0 "[ . 1]" 1
140 1 12 TYR HA 1 17 ARG QH2 5.500 . 5.500 4.976 4.792 5.120 . 0 0 "[ . 1]" 1
141 1 12 TYR QE 1 18 ARG H 5.500 . 6.500 6.359 6.231 6.447 . 0 0 "[ . 1]" 1
142 1 13 VAL HA 1 14 GLY H 5.000 . 5.000 2.164 2.145 2.176 . 0 0 "[ . 1]" 1
143 1 13 VAL QG 1 14 GLY H 5.500 . 5.500 2.950 2.927 2.964 . 0 0 "[ . 1]" 1
144 1 13 VAL QG 1 14 GLY QA 5.500 . 5.500 3.328 3.303 3.351 . 0 0 "[ . 1]" 1
145 1 13 VAL HB 1 14 GLY QA 5.500 . 5.500 4.562 4.505 4.588 . 0 0 "[ . 1]" 1
146 1 14 GLY QA 1 15 PRO HD3 3.500 . 3.500 2.440 2.242 2.587 . 0 0 "[ . 1]" 1
147 1 14 GLY QA 1 15 PRO HD2 3.500 . 3.500 2.408 2.258 2.637 . 0 0 "[ . 1]" 1
148 1 15 PRO HA 1 16 ASP H 3.500 . 3.500 2.269 2.252 2.298 . 0 0 "[ . 1]" 1
149 1 15 PRO HB2 1 16 ASP H 4.000 . 4.000 3.135 2.806 3.508 . 0 0 "[ . 1]" 1
150 1 15 PRO HD3 1 16 ASP H 5.500 . 5.500 5.649 5.557 5.775 0.275 3 0 "[ . 1]" 1
151 1 15 PRO HD2 1 16 ASP H 5.500 . 5.500 5.567 5.434 5.665 0.165 5 0 "[ . 1]" 1
152 1 15 PRO QG 1 16 ASP H 5.500 . 5.500 4.423 4.271 4.553 . 0 0 "[ . 1]" 1
153 1 16 ASP H 1 16 ASP HB3 2.200 2.200 2.500 2.470 2.462 2.485 . 0 0 "[ . 1]" 1
154 1 16 ASP HA 1 17 ARG H 3.500 . 3.500 2.145 2.126 2.162 . 0 0 "[ . 1]" 1
155 1 16 ASP H 1 17 ARG H 5.500 . 5.500 4.526 4.498 4.547 . 0 0 "[ . 1]" 1
156 1 16 ASP QB 1 17 ARG H 5.500 . 5.500 3.793 3.776 3.815 . 0 0 "[ . 1]" 1
157 1 16 ASP HB3 1 17 ARG H 3.500 3.500 4.000 4.250 4.226 4.284 0.284 7 0 "[ . 1]" 1
158 1 16 ASP HA 1 17 ARG QG 5.500 . 5.500 3.843 3.778 3.919 . 0 0 "[ . 1]" 1
159 1 16 ASP HB3 1 18 ARG H 3.500 3.500 4.000 3.545 3.506 3.578 . 0 0 "[ . 1]" 1
160 1 16 ASP HA 1 18 ARG H 4.000 . 4.000 3.485 3.407 3.512 . 0 0 "[ . 1]" 1
161 1 16 ASP H 1 18 ARG H 5.000 . 5.000 5.131 5.102 5.169 0.169 4 0 "[ . 1]" 1
162 1 16 ASP QB 1 18 ARG H 5.000 . 5.500 3.376 3.346 3.396 . 0 0 "[ . 1]" 1
163 1 16 ASP H 1 18 ARG QB 5.500 . 6.000 6.251 6.209 6.287 0.287 8 0 "[ . 1]" 1
164 1 17 ARG H 1 17 ARG QG 4.000 . 4.000 2.429 2.380 2.503 . 0 0 "[ . 1]" 1
165 1 17 ARG H 1 17 ARG QD 5.500 . 5.500 4.295 4.265 4.348 . 0 0 "[ . 1]" 1
166 1 17 ARG H 1 18 ARG H 3.500 . 3.500 2.584 2.490 2.617 . 0 0 "[ . 1]" 1
167 1 17 ARG H 1 18 ARG QH1 5.500 . 6.000 6.937 6.742 7.042 1.042 7 10 [******+-**] 1
168 1 17 ARG HA 1 18 ARG H 4.000 . 4.000 3.296 3.274 3.305 . 0 0 "[ . 1]" 1
169 1 17 ARG QB 1 18 ARG H 5.000 . 5.000 3.416 3.405 3.422 . 0 0 "[ . 1]" 1
170 1 18 ARG H 1 18 ARG HG2 3.500 . 4.500 3.704 3.671 3.725 . 0 0 "[ . 1]" 1
171 1 18 ARG H 1 18 ARG HD2 5.000 . 5.000 4.115 4.042 4.181 . 0 0 "[ . 1]" 1
172 1 18 ARG H 1 18 ARG HD3 5.000 . 5.000 4.999 4.928 5.038 0.038 3 0 "[ . 1]" 1
173 1 18 ARG H 1 19 ARG H 5.000 . 5.000 4.502 4.252 4.553 . 0 0 "[ . 1]" 1
174 1 18 ARG HB2 1 19 ARG H 5.000 . 5.000 4.178 4.113 4.376 . 0 0 "[ . 1]" 1
175 1 18 ARG QG 1 19 ARG H 5.500 . 5.500 4.190 4.141 4.395 . 0 0 "[ . 1]" 1
176 1 18 ARG QB 1 20 PHE QD 4.000 4.000 14.000 7.024 6.899 7.100 . 0 0 "[ . 1]" 1
177 1 18 ARG QG 1 20 PHE QD 4.000 4.000 14.000 7.540 7.448 7.753 . 0 0 "[ . 1]" 1
178 1 18 ARG QH2 1 31 ARG HE . . 5.000 3.815 3.681 3.916 . 0 0 "[ . 1]" 1
179 1 18 ARG QH2 1 31 ARG QD . . 5.000 3.767 3.657 3.866 . 0 0 "[ . 1]" 1
180 1 18 ARG HE 1 31 ARG QD 5.000 . 5.000 3.887 3.754 3.994 . 0 0 "[ . 1]" 1
181 1 18 ARG HE 1 31 ARG QH2 5.000 . 5.000 3.745 3.571 3.835 . 0 0 "[ . 1]" 1
182 1 18 ARG QH2 1 31 ARG HA 5.000 . 5.000 3.195 2.992 3.315 . 0 0 "[ . 1]" 1
183 1 18 ARG QH2 1 31 ARG QB 5.000 . 5.000 3.432 3.192 3.557 . 0 0 "[ . 1]" 1
184 1 18 ARG QH2 1 31 ARG HG2 5.000 . 5.000 2.667 2.552 2.782 . 0 0 "[ . 1]" 1
185 1 18 ARG HH12 1 31 ARG QB 5.000 . 5.000 2.761 2.525 2.897 . 0 0 "[ . 1]" 1
186 1 18 ARG HH12 1 31 ARG QD 5.000 . 5.000 3.250 3.147 3.391 . 0 0 "[ . 1]" 1
187 1 18 ARG HH12 1 31 ARG HG2 5.000 . 5.000 3.457 3.370 3.515 . 0 0 "[ . 1]" 1
188 1 18 ARG HH12 1 31 ARG HE 5.000 . 5.000 5.048 4.983 5.107 0.107 8 0 "[ . 1]" 1
189 1 18 ARG HA 1 31 ARG QH2 5.500 . 5.500 3.497 3.364 3.588 . 0 0 "[ . 1]" 1
190 1 18 ARG QB 1 31 ARG QH2 5.500 . 5.500 3.603 3.495 3.782 . 0 0 "[ . 1]" 1
191 1 18 ARG QD 1 31 ARG QH2 5.500 . 6.000 3.556 3.358 3.782 . 0 0 "[ . 1]" 1
192 1 18 ARG QG 1 31 ARG QH2 5.000 . 5.000 2.490 2.425 2.562 . 0 0 "[ . 1]" 1
193 1 18 ARG HE 1 31 ARG HD2 5.500 . 5.500 5.295 5.163 5.405 . 0 0 "[ . 1]" 1
194 1 18 ARG HE 1 31 ARG HD3 5.500 . 5.500 3.999 3.855 4.116 . 0 0 "[ . 1]" 1
195 1 18 ARG QH2 1 31 ARG HD2 5.500 . 5.500 5.023 4.899 5.124 . 0 0 "[ . 1]" 1
196 1 18 ARG QH2 1 31 ARG HD3 5.500 . 5.500 3.892 3.775 4.000 . 0 0 "[ . 1]" 1
197 1 18 ARG QH2 1 31 ARG QG 5.500 . 5.500 2.638 2.527 2.749 . 0 0 "[ . 1]" 1
198 1 18 ARG QD 1 31 ARG QG 4.000 . 4.000 3.954 3.868 4.020 0.020 3 0 "[ . 1]" 1
199 1 18 ARG QH2 1 32 LYS QG . . 5.000 3.723 3.163 4.230 . 0 0 "[ . 1]" 1
200 1 18 ARG HH12 1 32 LYS QG 5.000 . 5.000 3.987 3.077 4.905 . 0 0 "[ . 1]" 1
201 1 18 ARG HH12 1 33 ALA MB 5.000 . 5.000 3.212 2.896 3.384 . 0 0 "[ . 1]" 1
202 1 19 ARG H 1 19 ARG QG 4.000 . 4.000 3.271 2.463 4.219 0.219 1 0 "[ . 1]" 1
203 1 19 ARG H 1 20 PHE H 3.500 . 3.500 1.491 1.408 1.727 . 0 0 "[ . 1]" 1
204 1 19 ARG QB 1 20 PHE H 5.000 . 5.000 3.470 3.159 3.842 . 0 0 "[ . 1]" 1
205 1 19 ARG QG 1 20 PHE H 5.500 . 5.500 3.691 2.866 4.280 . 0 0 "[ . 1]" 1
206 1 19 ARG QB 1 20 PHE QD 5.500 . 5.500 4.987 4.648 5.178 . 0 0 "[ . 1]" 1
207 1 19 ARG QG 1 20 PHE QD 5.500 . 5.500 4.754 3.823 6.598 1.098 8 2 "[ - + 1]" 1
208 1 19 ARG H 1 20 PHE HA 5.500 . 5.500 4.339 4.267 4.516 . 0 0 "[ . 1]" 1
209 1 19 ARG H 1 20 PHE HB2 5.500 . 5.500 3.847 3.729 3.991 . 0 0 "[ . 1]" 1
210 1 19 ARG HA 1 20 PHE H 4.000 . 4.000 3.358 3.310 3.409 . 0 0 "[ . 1]" 1
211 1 19 ARG H 1 20 PHE QD 5.500 . 5.500 5.455 5.367 5.543 0.043 7 0 "[ . 1]" 1
212 1 19 ARG H 1 20 PHE QE 4.000 4.000 14.000 7.573 7.493 7.658 . 0 0 "[ . 1]" 1
213 1 19 ARG QG 1 20 PHE QB 5.000 . 5.000 4.035 2.894 5.255 0.255 8 0 "[ . 1]" 1
214 1 20 PHE HA 1 20 PHE QD 4.000 . 4.000 2.661 2.608 2.744 . 0 0 "[ . 1]" 1
215 1 20 PHE H 1 20 PHE QD 5.000 . 5.000 4.336 4.313 4.351 . 0 0 "[ . 1]" 1
216 1 20 PHE HA 1 21 ASN H 3.500 . 3.500 2.351 2.298 2.379 . 0 0 "[ . 1]" 1
217 1 20 PHE HB2 1 21 ASN H 5.000 . 5.000 4.367 4.306 4.698 . 0 0 "[ . 1]" 1
218 1 20 PHE H 1 21 ASN H 5.000 . 5.000 4.486 4.264 4.530 . 0 0 "[ . 1]" 1
219 1 20 PHE QD 1 21 ASN H 5.500 . 5.500 3.402 3.268 4.099 . 0 0 "[ . 1]" 1
220 1 20 PHE QE 1 21 ASN H 5.500 . 5.500 4.387 4.255 5.185 . 0 0 "[ . 1]" 1
221 1 20 PHE QD 1 21 ASN QB 5.500 . 5.500 5.089 5.012 5.439 . 0 0 "[ . 1]" 1
222 1 20 PHE QD 1 22 SER QB 5.000 . 5.000 3.098 2.896 3.314 . 0 0 "[ . 1]" 1
223 1 20 PHE QD 1 22 SER H 5.500 . 5.500 4.051 3.950 4.351 . 0 0 "[ . 1]" 1
224 1 20 PHE QD 1 22 SER HA 5.000 . 5.000 4.591 4.424 4.804 . 0 0 "[ . 1]" 1
225 1 20 PHE QE 1 22 SER HA 5.000 . 5.000 4.087 3.878 4.369 . 0 0 "[ . 1]" 1
226 1 20 PHE QE 1 22 SER HB2 5.500 . 5.500 2.931 2.676 3.269 . 0 0 "[ . 1]" 1
227 1 20 PHE QB 1 22 SER H 4.000 4.000 14.000 5.079 4.998 5.141 . 0 0 "[ . 1]" 1
228 1 20 PHE QB 1 22 SER QB 4.000 4.000 14.000 4.903 4.594 5.101 . 0 0 "[ . 1]" 1
229 1 20 PHE QD 1 23 ALA H 4.000 4.000 14.000 6.897 6.746 7.094 . 0 0 "[ . 1]" 1
230 1 20 PHE QE 1 23 ALA H 4.000 4.000 14.000 6.430 6.221 6.705 . 0 0 "[ . 1]" 1
231 1 20 PHE QB 1 23 ALA H 4.000 4.000 14.000 8.262 8.105 8.414 . 0 0 "[ . 1]" 1
232 1 20 PHE QE 1 24 ASP H 4.000 4.000 14.000 6.690 6.530 7.005 . 0 0 "[ . 1]" 1
233 1 20 PHE QD 1 24 ASP H 4.000 4.000 14.000 7.475 7.279 7.696 . 0 0 "[ . 1]" 1
234 1 21 ASN HA 1 21 ASN HD22 4.000 . 4.000 3.928 3.625 4.177 0.177 7 0 "[ . 1]" 1
235 1 21 ASN H 1 21 ASN QD 4.000 . 4.000 4.198 4.134 4.227 0.227 1 0 "[ . 1]" 1
236 1 21 ASN QB 1 22 SER H 5.000 . 5.000 3.926 3.908 3.961 . 0 0 "[ . 1]" 1
237 1 21 ASN QB 1 22 SER HA 5.000 . 5.500 4.754 4.711 4.793 . 0 0 "[ . 1]" 1
238 1 21 ASN HD22 1 23 ALA MB 5.000 . 5.500 3.624 3.128 4.314 . 0 0 "[ . 1]" 1
239 1 21 ASN HD21 1 23 ALA MB 5.000 . 5.500 3.884 3.419 4.580 . 0 0 "[ . 1]" 1
240 1 22 SER HA 1 23 ALA H 4.000 . 4.000 2.506 2.488 2.519 . 0 0 "[ . 1]" 1
241 1 22 SER H 1 23 ALA H 5.500 . 5.500 4.323 4.281 4.381 . 0 0 "[ . 1]" 1
242 1 22 SER HB2 1 23 ALA H 5.500 . 5.500 4.720 4.698 4.738 . 0 0 "[ . 1]" 1
243 1 22 SER QB 1 23 ALA MB 5.500 . 5.500 5.216 5.193 5.228 . 0 0 "[ . 1]" 1
244 1 22 SER HA 1 24 ASP H 4.000 . 4.000 3.389 3.352 3.433 . 0 0 "[ . 1]" 1
245 1 22 SER QB 1 24 ASP H 5.500 . 5.500 3.881 3.812 3.936 . 0 0 "[ . 1]" 1
246 1 22 SER HB2 1 25 TYR H 4.000 . 5.000 5.180 5.130 5.203 0.203 7 0 "[ . 1]" 1
247 1 22 SER HA 1 25 TYR H 5.000 . 5.000 5.013 4.987 5.046 0.046 9 0 "[ . 1]" 1
248 1 22 SER HB2 1 25 TYR QD 5.500 . 5.500 4.042 3.845 4.356 . 0 0 "[ . 1]" 1
249 1 22 SER QB 1 25 TYR H 5.500 . 5.500 3.792 3.732 3.880 . 0 0 "[ . 1]" 1
250 1 22 SER HB2 1 25 TYR QB 5.000 . 5.000 3.943 3.837 4.015 . 0 0 "[ . 1]" 1
251 1 22 SER QB 1 25 TYR HB2 5.000 . 5.000 2.333 2.257 2.405 . 0 0 "[ . 1]" 1
252 1 23 ALA HA 1 24 ASP H 4.000 . 4.000 3.324 3.312 3.337 . 0 0 "[ . 1]" 1
253 1 23 ALA H 1 24 ASP H 4.000 . 4.000 2.458 2.437 2.503 . 0 0 "[ . 1]" 1
254 1 23 ALA MB 1 24 ASP H 5.000 . 5.000 3.111 3.101 3.122 . 0 0 "[ . 1]" 1
255 1 23 ALA MB 1 25 TYR H 5.000 . 5.500 4.500 4.477 4.545 . 0 0 "[ . 1]" 1
256 1 23 ALA HA 1 25 TYR H 5.500 . 6.000 3.627 3.598 3.687 . 0 0 "[ . 1]" 1
257 1 24 ASP H 1 25 TYR H 3.500 . 3.500 2.748 2.710 2.781 . 0 0 "[ . 1]" 1
258 1 24 ASP HA 1 25 TYR H 3.500 . 3.500 3.003 2.988 3.041 . 0 0 "[ . 1]" 1
259 1 24 ASP HB2 1 25 TYR H 5.000 . 5.000 4.443 4.120 4.618 . 0 0 "[ . 1]" 1
260 1 24 ASP H 1 25 TYR HA 5.500 . 5.500 4.448 4.361 4.533 . 0 0 "[ . 1]" 1
261 1 24 ASP H 1 25 TYR QB 5.500 . 5.500 4.104 4.054 4.143 . 0 0 "[ . 1]" 1
262 1 25 TYR H 1 25 TYR QD 4.000 . 4.000 4.212 4.207 4.225 0.225 10 0 "[ . 1]" 1
263 1 25 TYR HA 1 25 TYR QE 5.500 . 5.500 4.565 4.534 4.599 . 0 0 "[ . 1]" 1
264 1 25 TYR QD 1 26 LYS H 5.000 . 5.000 3.583 3.489 3.666 . 0 0 "[ . 1]" 1
265 1 25 TYR H 1 26 LYS H 5.500 . 5.500 4.502 4.470 4.527 . 0 0 "[ . 1]" 1
266 1 25 TYR QB 1 26 LYS H 5.500 . 5.500 3.886 3.852 3.921 . 0 0 "[ . 1]" 1
267 1 25 TYR QE 1 26 LYS HA 5.500 . 5.500 5.511 5.402 5.538 0.038 3 0 "[ . 1]" 1
268 1 25 TYR QD 1 26 LYS QB 5.500 . 5.500 5.359 5.164 5.548 0.048 9 0 "[ . 1]" 1
269 1 25 TYR QD 1 26 LYS QG 5.500 . 5.500 5.007 4.590 5.417 . 0 0 "[ . 1]" 1
270 1 25 TYR QD 1 26 LYS HA 5.500 . 5.500 4.599 4.535 4.657 . 0 0 "[ . 1]" 1
271 1 25 TYR HA 1 26 LYS QB 5.000 . 5.000 4.550 4.398 4.729 . 0 0 "[ . 1]" 1
272 1 25 TYR HA 1 26 LYS QG 5.000 . 5.000 3.754 3.500 3.963 . 0 0 "[ . 1]" 1
273 1 25 TYR HA 1 26 LYS H 3.000 . 3.000 2.188 2.173 2.204 . 0 0 "[ . 1]" 1
274 1 25 TYR QE 1 27 GLY HA2 4.000 . 5.000 4.454 4.394 4.527 . 0 0 "[ . 1]" 1
275 1 25 TYR QE 1 27 GLY HA3 5.000 . 5.000 3.171 3.082 3.304 . 0 0 "[ . 1]" 1
276 1 25 TYR QE 1 28 PRO HD3 5.500 . 5.500 4.902 4.809 5.072 . 0 0 "[ . 1]" 1
277 1 25 TYR QE 1 28 PRO HD2 5.500 . 5.500 3.828 3.645 4.242 . 0 0 "[ . 1]" 1
278 1 25 TYR QE 1 28 PRO HA 5.500 . 5.500 4.351 4.246 4.515 . 0 0 "[ . 1]" 1
279 1 25 TYR QB 1 29 ARG QD 5.500 . 5.500 4.288 3.701 4.862 . 0 0 "[ . 1]" 1
280 1 25 TYR QE 1 29 ARG HA 4.000 . 4.000 3.434 3.377 3.497 . 0 0 "[ . 1]" 1
281 1 25 TYR QE 1 29 ARG HB2 4.000 . 5.500 5.531 5.403 5.625 0.125 1 0 "[ . 1]" 1
282 1 25 TYR QE 1 29 ARG QG 4.000 . 4.000 3.295 3.087 3.845 . 0 0 "[ . 1]" 1
283 1 25 TYR QE 1 29 ARG H 5.500 . 5.500 4.420 4.302 4.561 . 0 0 "[ . 1]" 1
284 1 25 TYR QE 1 29 ARG QD 5.500 . 5.500 4.959 2.761 5.495 . 0 0 "[ . 1]" 1
285 1 25 TYR QD 1 29 ARG QB 5.000 . 5.000 4.676 4.594 4.869 . 0 0 "[ . 1]" 1
286 1 25 TYR QD 1 29 ARG QG 5.000 . 5.000 2.575 2.457 3.041 . 0 0 "[ . 1]" 1
287 1 25 TYR QD 1 29 ARG QD 5.500 . 5.500 3.739 2.327 4.379 . 0 0 "[ . 1]" 1
288 1 25 TYR QD 1 29 ARG HA 5.000 . 5.500 4.210 4.131 4.302 . 0 0 "[ . 1]" 1
289 1 25 TYR QD 1 29 ARG HE 5.000 . 5.000 4.071 2.473 5.179 0.179 5 0 "[ . 1]" 1
290 1 25 TYR QE 1 29 ARG QB 5.500 . 5.500 4.864 4.741 4.929 . 0 0 "[ . 1]" 1
291 1 25 TYR QE 1 30 LYS H 5.500 . 5.500 5.429 5.339 5.504 0.004 7 0 "[ . 1]" 1
292 1 26 LYS H 1 26 LYS QE 5.500 . 5.500 4.675 3.887 5.464 . 0 0 "[ . 1]" 1
293 1 26 LYS H 1 26 LYS HG2 5.500 . 5.500 2.918 1.930 3.920 . 0 0 "[ . 1]" 1
294 1 27 GLY HA3 1 28 PRO HD3 3.500 . 3.500 3.107 2.758 3.204 . 0 0 "[ . 1]" 1
295 1 27 GLY HA2 1 28 PRO HD3 3.500 . 3.500 2.521 2.262 2.627 . 0 0 "[ . 1]" 1
296 1 27 GLY HA3 1 28 PRO HD2 3.500 . 3.500 2.614 2.439 2.974 . 0 0 "[ . 1]" 1
297 1 27 GLY HA2 1 28 PRO HD2 3.500 . 3.500 3.106 2.977 3.520 0.020 6 0 "[ . 1]" 1
298 1 28 PRO HB2 1 29 ARG H 5.000 . 5.000 3.584 3.448 3.888 . 0 0 "[ . 1]" 1
299 1 28 PRO HA 1 29 ARG QB 5.000 . 5.000 4.356 4.296 4.395 . 0 0 "[ . 1]" 1
300 1 28 PRO HA 1 29 ARG HB2 5.000 . 5.000 4.520 4.445 4.571 . 0 0 "[ . 1]" 1
301 1 28 PRO HB2 1 30 LYS QG 4.000 . 4.000 3.642 3.510 3.886 . 0 0 "[ . 1]" 1
302 1 29 ARG H 1 29 ARG QG 4.000 . 4.000 2.641 2.427 3.677 . 0 0 "[ . 1]" 1
303 1 29 ARG H 1 29 ARG QD 5.500 . 5.500 3.960 2.719 4.391 . 0 0 "[ . 1]" 1
304 1 29 ARG HA 1 30 LYS H 3.500 . 3.500 2.346 2.324 2.363 . 0 0 "[ . 1]" 1
305 1 29 ARG HB2 1 30 LYS H 5.000 . 5.000 4.146 4.089 4.215 . 0 0 "[ . 1]" 1
306 1 29 ARG H 1 30 LYS H 5.500 . 5.500 4.608 4.596 4.616 . 0 0 "[ . 1]" 1
307 1 29 ARG H 1 30 LYS QG 5.500 . 5.500 4.395 4.357 4.458 . 0 0 "[ . 1]" 1
308 1 29 ARG HA 1 30 LYS QD 5.500 . 5.500 2.894 2.826 2.929 . 0 0 "[ . 1]" 1
309 1 29 ARG HA 1 30 LYS QG 5.500 . 5.500 4.297 4.260 4.346 . 0 0 "[ . 1]" 1
310 1 29 ARG HA 1 30 LYS HB2 5.000 . 5.000 4.798 4.773 4.835 . 0 0 "[ . 1]" 1
311 1 29 ARG QD 1 30 LYS H 5.500 . 5.500 5.291 4.962 5.444 . 0 0 "[ . 1]" 1
312 1 29 ARG HA 1 31 ARG H 4.000 . 4.000 3.950 3.866 3.996 . 0 0 "[ . 1]" 1
313 1 29 ARG QB 1 31 ARG H 5.000 . 5.500 3.324 3.145 3.370 . 0 0 "[ . 1]" 1
314 1 29 ARG QB 1 34 ASP QB 4.000 . 4.000 3.153 2.888 3.223 . 0 0 "[ . 1]" 1
315 1 30 LYS H 1 30 LYS HD3 4.000 . 4.000 2.632 2.562 2.676 . 0 0 "[ . 1]" 1
316 1 30 LYS H 1 30 LYS HD2 5.000 . 5.000 4.232 4.161 4.300 . 0 0 "[ . 1]" 1
317 1 30 LYS H 1 30 LYS QG 4.000 . 4.000 3.591 3.555 3.633 . 0 0 "[ . 1]" 1
318 1 30 LYS H 1 31 ARG H 3.500 . 3.500 2.031 1.979 2.062 . 0 0 "[ . 1]" 1
319 1 30 LYS H 1 31 ARG HB2 5.500 . 5.500 4.065 4.000 4.122 . 0 0 "[ . 1]" 1
320 1 30 LYS HA 1 31 ARG H 4.000 . 4.000 3.154 3.136 3.165 . 0 0 "[ . 1]" 1
321 1 30 LYS QB 1 31 ARG H 4.000 . 4.000 3.690 3.652 3.722 . 0 0 "[ . 1]" 1
322 1 30 LYS QG 1 31 ARG H 5.500 . 5.500 4.795 4.754 4.815 . 0 0 "[ . 1]" 1
323 1 30 LYS H 1 31 ARG HA 5.500 . 5.500 4.469 4.443 4.492 . 0 0 "[ . 1]" 1
324 1 30 LYS QD 1 31 ARG H 5.000 . 5.000 4.452 4.345 4.491 . 0 0 "[ . 1]" 1
325 1 30 LYS QB 1 31 ARG HE 5.500 . 5.500 5.649 5.623 5.680 0.180 3 0 "[ . 1]" 1
326 1 30 LYS H 1 34 ASP QB . 4.500 5.000 4.536 4.461 4.564 0.039 6 0 "[ . 1]" 1
327 1 31 ARG H 1 31 ARG HG2 3.500 . 4.500 3.858 3.824 3.909 . 0 0 "[ . 1]" 1
328 1 31 ARG H 1 31 ARG HD2 5.000 . 5.000 4.265 4.218 4.363 . 0 0 "[ . 1]" 1
329 1 31 ARG H 1 31 ARG HD3 5.000 . 5.000 5.040 4.989 5.102 0.102 7 0 "[ . 1]" 1
330 1 31 ARG HA 1 32 LYS H 3.500 . 3.500 2.165 2.156 2.183 . 0 0 "[ . 1]" 1
331 1 31 ARG HB2 1 32 LYS H 4.000 . 4.000 4.165 4.145 4.178 0.178 2 0 "[ . 1]" 1
332 1 31 ARG H 1 32 LYS H 5.000 . 5.000 4.533 4.506 4.544 . 0 0 "[ . 1]" 1
333 1 31 ARG QD 1 32 LYS H 5.500 . 5.500 5.125 5.011 5.219 . 0 0 "[ . 1]" 1
334 1 31 ARG QG 1 32 LYS H 5.500 . 5.500 4.034 3.964 4.101 . 0 0 "[ . 1]" 1
335 1 31 ARG H 1 32 LYS HA 5.500 . 5.500 5.480 5.444 5.495 . 0 0 "[ . 1]" 1
336 1 31 ARG HA 1 32 LYS QB 5.500 . 5.500 4.417 4.321 4.499 . 0 0 "[ . 1]" 1
337 1 31 ARG HB2 1 33 ALA H 4.000 . 4.000 3.758 3.670 3.799 . 0 0 "[ . 1]" 1
338 1 31 ARG HA 1 33 ALA H 4.000 . 4.000 3.888 3.790 3.956 . 0 0 "[ . 1]" 1
339 1 31 ARG HD2 1 33 ALA H 5.500 . 6.000 5.578 5.480 5.625 . 0 0 "[ . 1]" 1
340 1 31 ARG HD3 1 33 ALA H 5.500 . 6.000 4.789 4.686 4.842 . 0 0 "[ . 1]" 1
341 1 31 ARG HD2 1 33 ALA MB 5.000 . 5.000 4.719 4.677 4.766 . 0 0 "[ . 1]" 1
342 1 31 ARG HD3 1 33 ALA MB 5.000 . 5.000 3.902 3.840 3.988 . 0 0 "[ . 1]" 1
343 1 31 ARG H 1 34 ASP H . . 4.000 4.589 4.548 4.612 0.612 10 10 [**-******+] 1
344 1 31 ARG H 1 34 ASP QB . 3.500 3.900 3.269 3.212 3.306 0.288 3 0 "[ . 1]" 1
345 1 31 ARG HB2 1 34 ASP H 4.000 . 4.000 3.381 3.303 3.421 . 0 0 "[ . 1]" 1
346 1 31 ARG QD 1 34 ASP H 5.500 . 6.000 5.002 4.964 5.036 . 0 0 "[ . 1]" 1
347 1 31 ARG HD2 1 34 ASP H 5.500 . 5.500 5.605 5.578 5.643 0.143 1 0 "[ . 1]" 1
348 1 31 ARG HD3 1 34 ASP H 5.500 . 5.500 5.626 5.565 5.664 0.164 6 0 "[ . 1]" 1
349 1 31 ARG QB 1 34 ASP QB 5.500 . 5.500 2.464 2.417 2.505 . 0 0 "[ . 1]" 1
350 1 32 LYS H 1 32 LYS HG2 4.000 . 4.000 2.451 2.009 3.231 . 0 0 "[ . 1]" 1
351 1 32 LYS H 1 33 ALA H 3.500 . 3.500 2.726 2.693 2.750 . 0 0 "[ . 1]" 1
352 1 32 LYS HA 1 33 ALA H 4.000 . 4.000 3.531 3.507 3.553 . 0 0 "[ . 1]" 1
353 1 32 LYS HB2 1 33 ALA H 4.000 . 4.000 3.351 2.759 3.930 . 0 0 "[ . 1]" 1
354 1 32 LYS HG2 1 33 ALA H 5.000 . 5.000 3.785 2.643 5.076 0.076 7 0 "[ . 1]" 1
355 1 32 LYS H 1 33 ALA MB 5.000 . 5.000 4.400 4.352 4.432 . 0 0 "[ . 1]" 1
356 1 32 LYS H 1 33 ALA HA 5.500 . 6.000 5.334 5.306 5.358 . 0 0 "[ . 1]" 1
357 1 32 LYS HA 1 33 ALA MB 5.500 . 5.500 5.053 5.031 5.063 . 0 0 "[ . 1]" 1
358 1 32 LYS HA 1 34 ASP H 4.000 . 4.000 3.743 3.725 3.773 . 0 0 "[ . 1]" 1
359 1 32 LYS H 1 34 ASP H 5.000 . 5.000 4.245 4.226 4.273 . 0 0 "[ . 1]" 1
360 1 32 LYS HB2 1 34 ASP H 5.000 . 5.500 5.053 4.854 5.261 . 0 0 "[ . 1]" 1
361 1 32 LYS HA 1 35 ALA H 5.000 . 5.000 4.423 4.341 4.518 . 0 0 "[ . 1]" 1
362 1 33 ALA H 1 34 ASP H 3.500 . 3.500 2.658 2.631 2.681 . 0 0 "[ . 1]" 1
363 1 33 ALA MB 1 34 ASP H 3.500 . 3.500 3.316 3.305 3.330 . 0 0 "[ . 1]" 1
364 1 33 ALA H 1 34 ASP QB . 4.000 4.500 4.266 4.234 4.283 . 0 0 "[ . 1]" 1
365 1 33 ALA HA 1 34 ASP H . . 4.000 3.320 3.312 3.336 . 0 0 "[ . 1]" 1
366 1 33 ALA HA 1 35 ALA H 5.000 . 5.000 3.232 3.186 3.259 . 0 0 "[ . 1]" 1
367 1 33 ALA H 1 35 ALA H 5.000 . 5.000 4.333 4.290 4.400 . 0 0 "[ . 1]" 1
368 1 33 ALA MB 1 35 ALA H 5.500 . 6.000 4.258 4.221 4.276 . 0 0 "[ . 1]" 1
369 1 34 ASP H 1 34 ASP QB 2.200 2.200 2.600 2.335 2.323 2.344 . 0 0 "[ . 1]" 1
370 1 34 ASP HA 1 35 ALA H 4.000 . 4.000 3.185 3.174 3.194 . 0 0 "[ . 1]" 1
371 1 34 ASP QB 1 35 ALA H . 3.000 3.500 3.502 3.477 3.525 0.025 6 0 "[ . 1]" 1
372 1 34 ASP HA 1 36 SER H 5.500 . 6.000 5.881 5.800 5.973 . 0 0 "[ . 1]" 1
373 1 34 ASP QB 1 36 SER H 5.500 . 6.000 6.169 6.143 6.196 0.196 1 0 "[ . 1]" 1
374 1 35 ALA HA 1 36 SER H 3.500 . 3.500 2.161 2.144 2.172 . 0 0 "[ . 1]" 1
375 1 35 ALA MB 1 36 SER H 5.500 . 5.500 3.089 3.047 3.123 . 0 0 "[ . 1]" 1
376 1 35 ALA H 1 36 SER H 5.000 . 5.000 4.477 4.451 4.497 . 0 0 "[ . 1]" 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 30
_Distance_constraint_stats_list.Viol_count 93
_Distance_constraint_stats_list.Viol_total 370.786
_Distance_constraint_stats_list.Viol_max 1.271
_Distance_constraint_stats_list.Viol_rms 0.2806
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1236
_Distance_constraint_stats_list.Viol_average_violations_only 0.3987
_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 7 VAL 12.829 1.271 8 10 [***-***+**]
1 8 GLU 1.010 0.136 8 0 "[ . 1]"
1 9 ALA 0.000 0.000 . 0 "[ . 1]"
1 10 VAL 0.715 0.072 5 0 "[ . 1]"
1 11 ALA 0.576 0.060 6 0 "[ . 1]"
1 12 TYR 0.138 0.072 5 0 "[ . 1]"
1 13 VAL 0.000 0.000 . 0 "[ . 1]"
1 14 GLY 11.819 1.271 8 10 [***-***+**]
1 16 ASP 0.000 0.000 . 0 "[ . 1]"
1 17 ARG 2.258 0.301 4 0 "[ . 1]"
1 18 ARG 5.803 0.816 8 1 "[ . + 1]"
1 19 ARG 3.545 0.816 8 1 "[ . + 1]"
1 20 PHE 0.000 0.000 . 0 "[ . 1]"
1 22 SER 9.860 0.846 4 9 "[***+* *-**]"
1 23 ALA 2.873 0.307 7 0 "[ . 1]"
1 25 TYR 7.724 0.876 10 10 [*****-***+]
1 28 PRO 0.000 0.000 . 0 "[ . 1]"
1 30 LYS 7.724 0.876 10 10 [*****-***+]
1 31 ARG 7.135 0.846 4 9 "[***+* *-**]"
1 32 LYS 0.148 0.089 8 0 "[ . 1]"
1 33 ALA 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 7 VAL HA 1 7 VAL MG1 3.500 . 4.500 3.279 3.276 3.282 . 0 0 "[ . 1]" 2
2 1 7 VAL MG1 1 8 GLU H 4.000 . 4.000 4.101 4.077 4.136 0.136 8 0 "[ . 1]" 2
3 1 7 VAL MG1 1 9 ALA H 5.500 . 6.000 4.401 4.342 4.474 . 0 0 "[ . 1]" 2
4 1 7 VAL MG1 1 9 ALA MB 5.500 . 6.000 4.115 4.067 4.175 . 0 0 "[ . 1]" 2
5 1 7 VAL MG1 1 12 TYR QB 5.500 . 6.000 4.307 4.239 4.384 . 0 0 "[ . 1]" 2
6 1 7 VAL MG1 1 12 TYR QD 5.500 . 6.500 2.545 2.463 2.638 . 0 0 "[ . 1]" 2
7 1 7 VAL MG1 1 12 TYR QE 5.500 . 6.500 2.584 2.407 2.789 . 0 0 "[ . 1]" 2
8 1 7 VAL MG1 1 13 VAL HA 5.500 . 6.000 4.372 4.286 4.487 . 0 0 "[ . 1]" 2
9 1 7 VAL HB 1 14 GLY H 5.000 . 5.000 6.182 6.124 6.271 1.271 8 10 [***-***+**] 2
10 1 7 VAL MG1 1 16 ASP H 4.000 . 6.000 3.035 2.961 3.165 . 0 0 "[ . 1]" 2
11 1 7 VAL MG1 1 16 ASP HA 4.000 . 6.000 2.416 2.372 2.472 . 0 0 "[ . 1]" 2
12 1 7 VAL MG1 1 17 ARG H 5.500 . 5.500 3.915 3.819 4.010 . 0 0 "[ . 1]" 2
13 1 9 ALA HA 1 10 VAL MG1 5.500 . 6.000 3.695 3.589 4.012 . 0 0 "[ . 1]" 2
14 1 9 ALA MB 1 10 VAL MG1 5.500 . 5.500 3.920 3.186 4.145 . 0 0 "[ . 1]" 2
15 1 10 VAL MG1 1 11 ALA H 4.000 . 4.000 3.647 2.141 4.030 0.030 3 0 "[ . 1]" 2
16 1 10 VAL MG1 1 11 ALA HA 5.500 . 5.500 5.173 3.651 5.560 0.060 6 0 "[ . 1]" 2
17 1 10 VAL MG1 1 12 TYR H 4.000 4.000 14.000 5.084 3.928 5.389 0.072 5 0 "[ . 1]" 2
18 1 11 ALA MB 1 17 ARG QH2 5.500 . 5.500 5.178 5.081 5.288 . 0 0 "[ . 1]" 2
19 1 17 ARG H 1 18 ARG QH2 5.500 . 6.000 6.226 6.175 6.301 0.301 4 0 "[ . 1]" 2
20 1 18 ARG HD3 1 19 ARG H 5.500 . 5.500 5.855 5.769 6.316 0.816 8 1 "[ . + 1]" 2
21 1 18 ARG QH2 1 33 ALA MB 5.000 . 5.000 4.763 4.493 4.936 . 0 0 "[ . 1]" 2
22 1 19 ARG H 1 19 ARG QD 5.500 . 5.500 4.838 4.387 5.414 . 0 0 "[ . 1]" 2
23 1 19 ARG H 1 20 PHE QB 5.500 . 5.500 3.531 3.465 3.635 . 0 0 "[ . 1]" 2
24 1 22 SER HA 1 23 ALA MB 4.000 . 4.000 4.287 4.257 4.307 0.307 7 0 "[ . 1]" 2
25 1 22 SER QB 1 31 ARG QH2 5.500 . 5.500 6.199 5.852 6.346 0.846 4 9 "[***+* *-**]" 2
26 1 25 TYR QE 1 30 LYS QG 5.500 . 5.500 6.272 6.145 6.376 0.876 10 10 [*****-***+] 2
27 1 28 PRO HB2 1 30 LYS H 5.500 . 6.000 5.857 5.787 5.945 . 0 0 "[ . 1]" 2
28 1 28 PRO QB 1 30 LYS H 5.500 . 6.000 5.599 5.471 5.681 . 0 0 "[ . 1]" 2
29 1 30 LYS H 1 31 ARG QD 5.500 . 5.500 4.727 4.670 4.797 . 0 0 "[ . 1]" 2
30 1 31 ARG HD3 1 32 LYS H 5.500 . 5.500 5.480 5.338 5.589 0.089 8 0 "[ . 1]" 2
stop_
save_
save_distance_constraint_statistics_3
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 3
_Distance_constraint_stats_list.Constraint_count 8
_Distance_constraint_stats_list.Viol_count 48
_Distance_constraint_stats_list.Viol_total 57.197
_Distance_constraint_stats_list.Viol_max 0.338
_Distance_constraint_stats_list.Viol_rms 0.1039
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0715
_Distance_constraint_stats_list.Viol_average_violations_only 0.1192
_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 7 VAL 2.394 0.139 9 0 "[ . 1]"
1 9 ALA 3.326 0.338 8 0 "[ . 1]"
1 12 TYR 3.326 0.338 8 0 "[ . 1]"
1 14 GLY 2.394 0.139 9 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 7 VAL H 1 14 GLY O 2.000 . 2.500 2.579 2.536 2.639 0.139 9 0 "[ . 1]" 3
2 1 7 VAL N 1 14 GLY O 3.000 2.800 3.500 3.487 3.434 3.548 0.048 9 0 "[ . 1]" 3
3 1 7 VAL O 1 14 GLY H 2.000 . 2.500 2.594 2.563 2.635 0.135 8 0 "[ . 1]" 3
4 1 7 VAL O 1 14 GLY N 3.000 2.800 3.500 3.553 3.530 3.588 0.088 8 0 "[ . 1]" 3
5 1 9 ALA H 1 12 TYR O 2.000 . 2.500 1.951 1.889 2.028 . 0 0 "[ . 1]" 3
6 1 9 ALA N 1 12 TYR O 3.000 2.800 3.500 2.804 2.753 2.877 0.047 7 0 "[ . 1]" 3
7 1 9 ALA O 1 12 TYR H 2.000 . 2.500 2.824 2.813 2.838 0.338 8 0 "[ . 1]" 3
8 1 9 ALA O 1 12 TYR N 3.000 2.800 3.500 3.349 3.340 3.362 . 0 0 "[ . 1]" 3
stop_
save_
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