NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
626107 |
5xm4   |
36083 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5xm4
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 172
_Distance_constraint_stats_list.Viol_count 116
_Distance_constraint_stats_list.Viol_total 30.801
_Distance_constraint_stats_list.Viol_max 0.053
_Distance_constraint_stats_list.Viol_rms 0.0046
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0008
_Distance_constraint_stats_list.Viol_average_violations_only 0.0177
_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 .]"
1 2 PRO 0.000 0.000 . 0 "[ . 1 .]"
1 3 PRO 0.000 0.000 . 0 "[ . 1 .]"
1 4 GLY 0.126 0.015 14 0 "[ . 1 .]"
1 5 ASP 0.005 0.005 9 0 "[ . 1 .]"
1 6 ARG 0.225 0.024 14 0 "[ . 1 .]"
1 7 ILE 0.209 0.024 8 0 "[ . 1 .]"
1 8 GLU 0.433 0.053 12 0 "[ . 1 .]"
1 9 PHE 0.906 0.053 8 0 "[ . 1 .]"
1 10 GLY 0.542 0.053 8 0 "[ . 1 .]"
1 11 VAL 0.583 0.050 15 0 "[ . 1 .]"
1 12 LEU 0.513 0.050 15 0 "[ . 1 .]"
1 13 ALA 0.238 0.024 14 0 "[ . 1 .]"
1 14 GLN 0.104 0.015 14 0 "[ . 1 .]"
1 15 LEU 0.014 0.008 13 0 "[ . 1 .]"
1 16 PRO 0.000 0.000 . 0 "[ . 1 .]"
1 17 GLY 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 GLY QA 1 2 PRO HA 2.000 . 7.000 4.060 4.051 4.072 . 0 0 "[ . 1 .]" 1
2 1 1 GLY QA 1 2 PRO QD 2.000 . 4.900 1.988 1.916 2.082 . 0 0 "[ . 1 .]" 1
3 1 1 GLY QA 1 2 PRO QG 2.000 . 6.000 3.729 3.712 3.754 . 0 0 "[ . 1 .]" 1
4 1 1 GLY QA 1 8 GLU QB 2.000 . 7.000 3.951 3.756 4.207 . 0 0 "[ . 1 .]" 1
5 1 1 GLY QA 1 8 GLU QG 2.000 . 7.000 3.588 3.567 3.631 . 0 0 "[ . 1 .]" 1
6 1 1 GLY QA 1 13 ALA HA 2.000 . 6.000 4.169 3.333 4.688 . 0 0 "[ . 1 .]" 1
7 1 1 GLY QA 1 13 ALA MB 2.000 . 6.500 3.598 2.703 3.992 . 0 0 "[ . 1 .]" 1
8 1 1 GLY QA 1 14 GLN H 2.000 . 6.000 4.478 2.593 5.348 . 0 0 "[ . 1 .]" 1
9 1 1 GLY QA 1 14 GLN QG 2.000 . 7.000 4.861 4.076 5.530 . 0 0 "[ . 1 .]" 1
10 1 2 PRO HA 1 3 PRO HA 2.000 . 6.000 4.486 4.409 4.578 . 0 0 "[ . 1 .]" 1
11 1 2 PRO HA 1 3 PRO QB 2.000 . 6.000 4.650 4.554 4.752 . 0 0 "[ . 1 .]" 1
12 1 2 PRO HA 1 3 PRO QD 2.000 . 3.500 1.967 1.904 2.031 . 0 0 "[ . 1 .]" 1
13 1 2 PRO HA 1 3 PRO QG 2.000 . 6.000 3.874 3.811 3.936 . 0 0 "[ . 1 .]" 1
14 1 2 PRO QB 1 3 PRO QD 2.000 . 5.500 2.954 2.399 3.468 . 0 0 "[ . 1 .]" 1
15 1 2 PRO QB 1 14 GLN QE 2.000 . 7.000 3.369 2.161 4.607 . 0 0 "[ . 1 .]" 1
16 1 2 PRO QD 1 14 GLN H 2.000 . 5.000 3.856 2.960 4.188 . 0 0 "[ . 1 .]" 1
17 1 2 PRO QG 1 3 PRO QD 2.000 . 7.000 4.131 3.913 4.325 . 0 0 "[ . 1 .]" 1
18 1 2 PRO QG 1 14 GLN QE 2.000 . 7.000 4.141 2.303 5.463 . 0 0 "[ . 1 .]" 1
19 1 3 PRO HA 1 4 GLY H 2.000 . 2.900 2.197 2.147 2.313 . 0 0 "[ . 1 .]" 1
20 1 3 PRO HA 1 12 LEU QB 2.000 . 4.500 2.063 1.900 2.906 . 0 0 "[ . 1 .]" 1
21 1 3 PRO HA 1 12 LEU QD 2.000 . 6.400 3.256 1.944 3.720 . 0 0 "[ . 1 .]" 1
22 1 3 PRO HA 1 13 ALA H 2.000 . 6.000 3.904 3.427 4.666 . 0 0 "[ . 1 .]" 1
23 1 3 PRO HA 1 13 ALA HA 2.000 . 5.000 3.217 2.296 4.086 . 0 0 "[ . 1 .]" 1
24 1 3 PRO QB 1 4 GLY H 2.000 . 6.000 3.617 3.396 3.818 . 0 0 "[ . 1 .]" 1
25 1 3 PRO QG 1 4 GLY H 2.000 . 6.000 4.800 4.713 4.857 . 0 0 "[ . 1 .]" 1
26 1 4 GLY H 1 5 ASP H 2.000 . 5.000 3.788 3.611 3.983 . 0 0 "[ . 1 .]" 1
27 1 4 GLY H 1 6 ARG H 2.000 . 5.000 3.975 3.399 4.561 . 0 0 "[ . 1 .]" 1
28 1 4 GLY H 1 12 LEU HA 2.000 . 6.000 4.133 3.938 4.476 . 0 0 "[ . 1 .]" 1
29 1 4 GLY H 1 12 LEU QB 2.000 . 4.500 2.719 2.479 3.171 . 0 0 "[ . 1 .]" 1
30 1 4 GLY H 1 12 LEU QD 2.000 . 5.900 3.934 3.309 4.382 . 0 0 "[ . 1 .]" 1
31 1 4 GLY H 1 13 ALA H 2.000 . 3.500 2.909 2.623 3.450 . 0 0 "[ . 1 .]" 1
32 1 4 GLY H 1 13 ALA HA 2.000 . 2.900 2.810 2.663 2.909 0.009 1 0 "[ . 1 .]" 1
33 1 4 GLY H 1 14 GLN H 2.000 . 4.000 3.994 3.809 4.015 0.015 14 0 "[ . 1 .]" 1
34 1 4 GLY QA 1 5 ASP H 2.000 . 3.900 2.117 2.107 2.140 . 0 0 "[ . 1 .]" 1
35 1 4 GLY QA 1 5 ASP HA 2.000 . 7.000 3.941 3.933 3.953 . 0 0 "[ . 1 .]" 1
36 1 4 GLY QA 1 6 ARG H 2.000 . 4.500 3.396 3.212 3.514 . 0 0 "[ . 1 .]" 1
37 1 4 GLY QA 1 14 GLN H 2.000 . 6.000 3.703 3.222 3.976 . 0 0 "[ . 1 .]" 1
38 1 4 GLY QA 1 14 GLN HA 2.000 . 4.500 2.141 1.970 2.449 . 0 0 "[ . 1 .]" 1
39 1 4 GLY QA 1 14 GLN QE 2.000 . 6.000 3.852 1.905 4.849 . 0 0 "[ . 1 .]" 1
40 1 4 GLY QA 1 14 GLN QG 2.000 . 7.000 3.161 1.928 4.472 . 0 0 "[ . 1 .]" 1
41 1 5 ASP H 1 5 ASP QB 2.000 . 4.500 2.440 2.256 2.906 . 0 0 "[ . 1 .]" 1
42 1 5 ASP H 1 6 ARG H 2.000 . 2.900 2.093 1.983 2.549 . 0 0 "[ . 1 .]" 1
43 1 5 ASP H 1 6 ARG QG 2.000 . 7.000 4.955 3.312 5.760 . 0 0 "[ . 1 .]" 1
44 1 5 ASP H 1 14 GLN H 2.000 . 5.000 4.698 4.499 5.005 0.005 9 0 "[ . 1 .]" 1
45 1 5 ASP H 1 14 GLN HA 2.000 . 4.000 2.118 1.959 2.438 . 0 0 "[ . 1 .]" 1
46 1 5 ASP H 1 14 GLN QB 2.000 . 7.000 3.553 3.165 4.546 . 0 0 "[ . 1 .]" 1
47 1 5 ASP H 1 14 GLN QG 2.000 . 7.000 4.543 3.686 5.133 . 0 0 "[ . 1 .]" 1
48 1 5 ASP H 1 15 LEU H 2.000 . 4.000 3.448 3.038 3.974 . 0 0 "[ . 1 .]" 1
49 1 5 ASP HA 1 6 ARG H 2.000 . 4.000 3.387 3.007 3.482 . 0 0 "[ . 1 .]" 1
50 1 5 ASP HA 1 12 LEU QB 2.000 . 6.000 4.914 4.302 5.151 . 0 0 "[ . 1 .]" 1
51 1 5 ASP QB 1 6 ARG H 2.000 . 6.000 3.173 2.876 3.723 . 0 0 "[ . 1 .]" 1
52 1 6 ARG H 1 6 ARG QB 2.000 . 4.500 2.352 2.146 2.724 . 0 0 "[ . 1 .]" 1
53 1 6 ARG H 1 6 ARG QD 2.000 . 6.000 4.333 3.521 4.896 . 0 0 "[ . 1 .]" 1
54 1 6 ARG H 1 6 ARG QG 2.000 . 4.500 3.516 2.101 4.127 . 0 0 "[ . 1 .]" 1
55 1 6 ARG H 1 7 ILE H 2.000 . 5.000 4.435 4.335 4.522 . 0 0 "[ . 1 .]" 1
56 1 6 ARG H 1 12 LEU HA 2.000 . 6.000 5.372 4.636 5.557 . 0 0 "[ . 1 .]" 1
57 1 6 ARG H 1 13 ALA H 2.000 . 3.500 3.476 2.996 3.524 0.024 14 0 "[ . 1 .]" 1
58 1 6 ARG H 1 13 ALA MB 2.000 . 5.500 3.778 3.565 3.981 . 0 0 "[ . 1 .]" 1
59 1 6 ARG H 1 14 GLN HA 2.000 . 3.500 2.737 2.274 3.123 . 0 0 "[ . 1 .]" 1
60 1 6 ARG H 1 15 LEU H 2.000 . 5.000 3.985 3.180 5.008 0.008 13 0 "[ . 1 .]" 1
61 1 6 ARG HA 1 7 ILE H 2.000 . 2.900 2.681 2.539 2.799 . 0 0 "[ . 1 .]" 1
62 1 6 ARG HA 1 7 ILE HA 2.000 . 6.000 4.444 4.408 4.470 . 0 0 "[ . 1 .]" 1
63 1 6 ARG HA 1 7 ILE HB 2.000 . 5.000 4.105 4.053 4.174 . 0 0 "[ . 1 .]" 1
64 1 6 ARG QB 1 7 ILE H 2.000 . 3.900 2.259 1.967 2.796 . 0 0 "[ . 1 .]" 1
65 1 6 ARG QB 1 7 ILE HA 2.000 . 6.000 4.126 3.983 4.430 . 0 0 "[ . 1 .]" 1
66 1 6 ARG QB 1 13 ALA H 2.000 . 6.000 3.895 3.513 4.564 . 0 0 "[ . 1 .]" 1
67 1 6 ARG QB 1 14 GLN HA 2.000 . 6.000 3.543 2.977 4.590 . 0 0 "[ . 1 .]" 1
68 1 6 ARG QD 1 7 ILE H 2.000 . 7.000 3.540 2.561 4.251 . 0 0 "[ . 1 .]" 1
69 1 6 ARG QD 1 14 GLN HA 2.000 . 7.000 5.122 3.731 5.844 . 0 0 "[ . 1 .]" 1
70 1 6 ARG QD 1 15 LEU H 2.000 . 7.000 4.805 3.561 6.287 . 0 0 "[ . 1 .]" 1
71 1 6 ARG QD 1 15 LEU HA 2.000 . 6.000 3.828 2.258 5.112 . 0 0 "[ . 1 .]" 1
72 1 6 ARG HE 1 7 ILE H 2.000 . 3.500 2.955 2.524 3.505 0.005 15 0 "[ . 1 .]" 1
73 1 6 ARG QG 1 7 ILE H 2.000 . 4.500 2.456 1.927 3.441 . 0 0 "[ . 1 .]" 1
74 1 6 ARG QG 1 15 LEU H 2.000 . 6.000 4.656 3.266 5.238 . 0 0 "[ . 1 .]" 1
75 1 6 ARG QG 1 15 LEU HA 2.000 . 7.000 4.290 3.281 6.170 . 0 0 "[ . 1 .]" 1
76 1 7 ILE H 1 7 ILE HB 2.000 . 2.700 2.710 2.656 2.724 0.024 8 0 "[ . 1 .]" 1
77 1 7 ILE H 1 7 ILE MD 2.000 . 6.500 4.387 3.927 4.655 . 0 0 "[ . 1 .]" 1
78 1 7 ILE H 1 7 ILE QG 2.000 . 5.000 4.129 4.067 4.272 . 0 0 "[ . 1 .]" 1
79 1 7 ILE H 1 7 ILE MG 2.000 . 6.500 2.645 2.555 2.763 . 0 0 "[ . 1 .]" 1
80 1 7 ILE H 1 8 GLU H 2.000 . 5.000 4.406 4.319 4.485 . 0 0 "[ . 1 .]" 1
81 1 7 ILE H 1 13 ALA H 2.000 . 5.000 4.223 3.839 4.547 . 0 0 "[ . 1 .]" 1
82 1 7 ILE H 1 13 ALA MB 2.000 . 5.000 3.386 2.811 3.842 . 0 0 "[ . 1 .]" 1
83 1 7 ILE HA 1 8 GLU H 2.000 . 2.500 2.209 2.135 2.441 . 0 0 "[ . 1 .]" 1
84 1 7 ILE HA 1 8 GLU HA 2.000 . 6.000 4.390 4.364 4.488 . 0 0 "[ . 1 .]" 1
85 1 7 ILE HA 1 8 GLU QB 2.000 . 6.000 3.923 3.786 3.974 . 0 0 "[ . 1 .]" 1
86 1 7 ILE HA 1 11 VAL H 2.000 . 6.000 4.561 4.499 4.691 . 0 0 "[ . 1 .]" 1
87 1 7 ILE HA 1 12 LEU HA 2.000 . 3.500 2.617 2.287 2.786 . 0 0 "[ . 1 .]" 1
88 1 7 ILE HA 1 12 LEU QB 2.000 . 6.000 4.464 4.110 4.611 . 0 0 "[ . 1 .]" 1
89 1 7 ILE HA 1 13 ALA H 2.000 . 3.500 2.701 2.181 2.949 . 0 0 "[ . 1 .]" 1
90 1 7 ILE HB 1 8 GLU H 2.000 . 5.000 4.269 3.913 4.418 . 0 0 "[ . 1 .]" 1
91 1 7 ILE MD 1 8 GLU H 2.000 . 6.500 4.085 3.356 4.501 . 0 0 "[ . 1 .]" 1
92 1 7 ILE MD 1 10 GLY H 2.000 . 6.500 4.713 4.009 5.233 . 0 0 "[ . 1 .]" 1
93 1 7 ILE MD 1 11 VAL HA 2.000 . 7.500 4.648 3.696 5.083 . 0 0 "[ . 1 .]" 1
94 1 7 ILE MD 1 12 LEU HA 2.000 . 6.500 3.886 2.388 4.775 . 0 0 "[ . 1 .]" 1
95 1 7 ILE QG 1 8 GLU H 2.000 . 5.000 2.517 1.979 2.852 . 0 0 "[ . 1 .]" 1
96 1 7 ILE QG 1 9 PHE H 2.000 . 7.000 5.627 5.377 5.790 . 0 0 "[ . 1 .]" 1
97 1 7 ILE MG 1 8 GLU H 2.000 . 5.000 3.223 2.556 3.442 . 0 0 "[ . 1 .]" 1
98 1 7 ILE MG 1 8 GLU HA 2.000 . 6.500 3.620 3.203 3.772 . 0 0 "[ . 1 .]" 1
99 1 7 ILE MG 1 9 PHE H 2.000 . 6.500 5.176 5.011 5.233 . 0 0 "[ . 1 .]" 1
100 1 7 ILE MG 1 10 GLY H 2.000 . 5.000 3.733 3.607 3.845 . 0 0 "[ . 1 .]" 1
101 1 7 ILE MG 1 11 VAL H 2.000 . 5.500 4.345 4.278 4.372 . 0 0 "[ . 1 .]" 1
102 1 7 ILE MG 1 11 VAL HA 2.000 . 7.500 6.095 5.962 6.159 . 0 0 "[ . 1 .]" 1
103 1 7 ILE MG 1 12 LEU HA 2.000 . 7.500 5.160 4.920 5.281 . 0 0 "[ . 1 .]" 1
104 1 8 GLU H 1 8 GLU QB 2.000 . 4.500 2.318 2.149 2.631 . 0 0 "[ . 1 .]" 1
105 1 8 GLU H 1 8 GLU QG 2.000 . 4.500 3.917 3.650 4.073 . 0 0 "[ . 1 .]" 1
106 1 8 GLU H 1 9 PHE H 2.000 . 5.000 4.228 4.152 4.320 . 0 0 "[ . 1 .]" 1
107 1 8 GLU H 1 10 GLY H 2.000 . 5.000 3.779 3.373 3.952 . 0 0 "[ . 1 .]" 1
108 1 8 GLU H 1 11 VAL H 2.000 . 2.900 2.814 2.607 2.914 0.014 2 0 "[ . 1 .]" 1
109 1 8 GLU H 1 11 VAL HB 2.000 . 6.000 4.151 3.933 4.531 . 0 0 "[ . 1 .]" 1
110 1 8 GLU H 1 12 LEU H 2.000 . 6.000 4.577 4.445 4.892 . 0 0 "[ . 1 .]" 1
111 1 8 GLU H 1 12 LEU HA 2.000 . 5.000 3.465 3.307 3.695 . 0 0 "[ . 1 .]" 1
112 1 8 GLU H 1 13 ALA H 2.000 . 5.000 3.800 3.360 4.332 . 0 0 "[ . 1 .]" 1
113 1 8 GLU H 1 13 ALA MB 2.000 . 6.500 2.935 2.538 3.506 . 0 0 "[ . 1 .]" 1
114 1 8 GLU HA 1 9 PHE H 2.000 . 2.900 2.922 2.866 2.953 0.053 12 0 "[ . 1 .]" 1
115 1 8 GLU HA 1 9 PHE HA 2.000 . 6.000 4.366 4.358 4.373 . 0 0 "[ . 1 .]" 1
116 1 8 GLU HA 1 13 ALA MB 2.000 . 6.500 3.052 2.749 3.303 . 0 0 "[ . 1 .]" 1
117 1 8 GLU QB 1 9 PHE H 2.000 . 6.000 1.954 1.888 2.033 . 0 0 "[ . 1 .]" 1
118 1 8 GLU QB 1 9 PHE QD 2.000 . 8.400 3.927 3.030 5.318 . 0 0 "[ . 1 .]" 1
119 1 8 GLU QB 1 11 VAL H 2.000 . 7.000 2.908 2.856 2.965 . 0 0 "[ . 1 .]" 1
120 1 8 GLU QG 1 9 PHE H 2.000 . 6.000 2.101 1.930 2.488 . 0 0 "[ . 1 .]" 1
121 1 8 GLU QG 1 9 PHE QB 2.000 . 7.000 3.779 3.293 4.449 . 0 0 "[ . 1 .]" 1
122 1 8 GLU QG 1 9 PHE QD 2.000 . 8.400 3.167 2.142 5.369 . 0 0 "[ . 1 .]" 1
123 1 8 GLU QG 1 13 ALA HA 2.000 . 6.000 4.534 4.188 4.831 . 0 0 "[ . 1 .]" 1
124 1 8 GLU QG 1 13 ALA MB 2.000 . 6.500 2.473 2.101 3.050 . 0 0 "[ . 1 .]" 1
125 1 9 PHE H 1 9 PHE QB 2.000 . 4.500 2.475 2.138 2.826 . 0 0 "[ . 1 .]" 1
126 1 9 PHE H 1 9 PHE QD 2.000 . 5.900 2.661 1.981 4.197 . 0 0 "[ . 1 .]" 1
127 1 9 PHE H 1 10 GLY H 2.000 . 3.500 3.536 3.526 3.553 0.053 8 0 "[ . 1 .]" 1
128 1 9 PHE H 1 11 VAL H 2.000 . 6.000 3.835 3.806 3.886 . 0 0 "[ . 1 .]" 1
129 1 9 PHE HA 1 10 GLY H 2.000 . 3.500 2.616 2.599 2.635 . 0 0 "[ . 1 .]" 1
130 1 9 PHE HA 1 11 VAL H 2.000 . 5.000 4.363 4.341 4.382 . 0 0 "[ . 1 .]" 1
131 1 9 PHE QB 1 10 GLY H 2.000 . 4.500 3.958 3.910 4.036 . 0 0 "[ . 1 .]" 1
132 1 9 PHE QB 1 11 VAL QG 2.000 . 8.400 3.998 3.622 4.536 . 0 0 "[ . 1 .]" 1
133 1 10 GLY H 1 11 VAL H 2.000 . 3.500 2.138 2.086 2.202 . 0 0 "[ . 1 .]" 1
134 1 10 GLY QA 1 11 VAL H 2.000 . 4.500 2.885 2.867 2.906 . 0 0 "[ . 1 .]" 1
135 1 10 GLY QA 1 11 VAL QG 2.000 . 8.400 3.072 3.046 3.131 . 0 0 "[ . 1 .]" 1
136 1 11 VAL H 1 11 VAL HB 2.000 . 3.500 3.266 3.204 3.498 . 0 0 "[ . 1 .]" 1
137 1 11 VAL H 1 11 VAL QG 2.000 . 5.300 2.529 2.285 2.607 . 0 0 "[ . 1 .]" 1
138 1 11 VAL H 1 12 LEU H 2.000 . 5.000 4.391 4.381 4.398 . 0 0 "[ . 1 .]" 1
139 1 11 VAL HA 1 12 LEU H 2.000 . 2.500 2.529 2.510 2.550 0.050 15 0 "[ . 1 .]" 1
140 1 11 VAL HB 1 12 LEU H 2.000 . 2.900 2.783 2.392 2.907 0.007 7 0 "[ . 1 .]" 1
141 1 11 VAL HB 1 12 LEU HA 2.000 . 6.000 4.600 4.399 4.689 . 0 0 "[ . 1 .]" 1
142 1 11 VAL HB 1 12 LEU HG 2.000 . 5.000 4.958 4.647 5.013 0.013 10 0 "[ . 1 .]" 1
143 1 11 VAL QG 1 12 LEU H 2.000 . 5.900 1.969 1.892 2.362 . 0 0 "[ . 1 .]" 1
144 1 12 LEU H 1 12 LEU QB 2.000 . 3.900 2.604 2.358 2.876 . 0 0 "[ . 1 .]" 1
145 1 12 LEU H 1 12 LEU QD 2.000 . 5.900 2.576 1.948 3.127 . 0 0 "[ . 1 .]" 1
146 1 12 LEU H 1 12 LEU HG 2.000 . 2.900 2.224 1.962 2.653 . 0 0 "[ . 1 .]" 1
147 1 12 LEU H 1 13 ALA H 2.000 . 5.000 4.595 4.508 4.626 . 0 0 "[ . 1 .]" 1
148 1 12 LEU HA 1 13 ALA H 2.000 . 2.500 2.226 2.152 2.271 . 0 0 "[ . 1 .]" 1
149 1 12 LEU QB 1 13 ALA H 2.000 . 4.500 2.922 2.753 3.171 . 0 0 "[ . 1 .]" 1
150 1 12 LEU QB 1 13 ALA HA 2.000 . 6.000 4.066 3.967 4.206 . 0 0 "[ . 1 .]" 1
151 1 12 LEU QD 1 13 ALA H 2.000 . 7.400 3.829 3.440 4.379 . 0 0 "[ . 1 .]" 1
152 1 13 ALA H 1 13 ALA MB 2.000 . 5.000 2.561 2.472 2.695 . 0 0 "[ . 1 .]" 1
153 1 13 ALA H 1 14 GLN H 2.000 . 5.000 4.426 4.355 4.502 . 0 0 "[ . 1 .]" 1
154 1 13 ALA HA 1 14 GLN H 2.000 . 2.900 2.500 2.380 2.652 . 0 0 "[ . 1 .]" 1
155 1 13 ALA HA 1 14 GLN QB 2.000 . 6.000 4.347 3.950 4.715 . 0 0 "[ . 1 .]" 1
156 1 13 ALA MB 1 14 GLN H 2.000 . 4.400 2.229 1.958 2.535 . 0 0 "[ . 1 .]" 1
157 1 13 ALA MB 1 14 GLN HA 2.000 . 6.500 4.034 3.916 4.116 . 0 0 "[ . 1 .]" 1
158 1 14 GLN H 1 14 GLN QB 2.000 . 3.700 2.813 2.244 3.118 . 0 0 "[ . 1 .]" 1
159 1 14 GLN H 1 14 GLN QG 2.000 . 4.500 2.425 1.992 4.031 . 0 0 "[ . 1 .]" 1
160 1 14 GLN H 1 15 LEU H 2.000 . 5.000 4.453 3.978 4.564 . 0 0 "[ . 1 .]" 1
161 1 14 GLN HA 1 15 LEU H 2.000 . 2.700 2.340 2.144 2.549 . 0 0 "[ . 1 .]" 1
162 1 14 GLN QB 1 15 LEU H 2.000 . 4.500 2.704 2.174 3.646 . 0 0 "[ . 1 .]" 1
163 1 14 GLN QG 1 15 LEU H 2.000 . 6.000 3.846 2.041 4.558 . 0 0 "[ . 1 .]" 1
164 1 15 LEU H 1 15 LEU QB 2.000 . 3.900 2.905 2.558 3.256 . 0 0 "[ . 1 .]" 1
165 1 15 LEU H 1 15 LEU HG 2.000 . 3.500 2.556 1.982 3.506 0.006 12 0 "[ . 1 .]" 1
166 1 15 LEU H 1 16 PRO QD 2.000 . 6.000 4.367 4.294 4.406 . 0 0 "[ . 1 .]" 1
167 1 15 LEU HA 1 16 PRO QB 2.000 . 5.000 4.439 4.430 4.449 . 0 0 "[ . 1 .]" 1
168 1 15 LEU HA 1 16 PRO QD 2.000 . 3.900 2.023 1.977 2.087 . 0 0 "[ . 1 .]" 1
169 1 15 LEU QD 1 16 PRO QD 2.000 . 8.400 3.367 2.896 3.754 . 0 0 "[ . 1 .]" 1
170 1 16 PRO HA 1 17 GLY H 2.000 . 2.900 2.408 2.159 2.737 . 0 0 "[ . 1 .]" 1
171 1 16 PRO QB 1 17 GLY H 2.000 . 4.500 3.196 2.005 4.016 . 0 0 "[ . 1 .]" 1
172 1 16 PRO QD 1 17 GLY H 2.000 . 6.000 4.635 3.788 4.959 . 0 0 "[ . 1 .]" 1
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