NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
653260 |
6l8r   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6l8r
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 364
_Distance_constraint_stats_list.Viol_count 308
_Distance_constraint_stats_list.Viol_total 511.093
_Distance_constraint_stats_list.Viol_max 0.473
_Distance_constraint_stats_list.Viol_rms 0.0232
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0035
_Distance_constraint_stats_list.Viol_average_violations_only 0.0830
_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 ARG 1.520 0.319 18 0 "[ . 1 . 2]"
1 4 LEU 4.196 0.319 18 0 "[ . 1 . 2]"
1 5 ARG 1.639 0.273 4 0 "[ . 1 . 2]"
1 6 LYS 4.870 0.127 8 0 "[ . 1 . 2]"
1 7 GLY 0.322 0.087 9 0 "[ . 1 . 2]"
1 8 ARG 2.697 0.159 1 0 "[ . 1 . 2]"
1 9 MET 2.135 0.136 18 0 "[ . 1 . 2]"
1 10 MET 0.481 0.126 4 0 "[ . 1 . 2]"
1 11 ASP 2.914 0.198 10 0 "[ . 1 . 2]"
1 12 VAL 0.271 0.142 19 0 "[ . 1 . 2]"
1 13 LYS 2.402 0.142 19 0 "[ . 1 . 2]"
1 14 LYS 2.030 0.303 19 0 "[ . 1 . 2]"
1 15 CYS 3.615 0.303 19 0 "[ . 1 . 2]"
1 16 GLY 3.352 0.198 10 0 "[ . 1 . 2]"
1 17 ILE 4.504 0.456 2 0 "[ . 1 . 2]"
1 18 GLN 1.306 0.473 8 0 "[ . 1 . 2]"
1 19 ASP 0.873 0.473 8 0 "[ . 1 . 2]"
1 20 THR 2.123 0.304 9 0 "[ . 1 . 2]"
1 21 ASN 0.045 0.026 12 0 "[ . 1 . 2]"
1 22 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 23 LYS 0.254 0.090 16 0 "[ . 1 . 2]"
1 24 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 26 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 27 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 30 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 31 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 32 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 33 THR 1.492 0.302 10 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 3 ARG H 1 3 ARG HB2 4.000 . 5.000 3.524 2.844 3.872 . 0 0 "[ . 1 . 2]" 1
2 1 3 ARG H 1 3 ARG QB 3.000 . 3.500 2.461 2.212 2.952 . 0 0 "[ . 1 . 2]" 1
3 1 3 ARG H 1 3 ARG HB3 4.000 . 5.000 2.562 2.304 3.977 . 0 0 "[ . 1 . 2]" 1
4 1 3 ARG H 1 3 ARG QD 4.000 . 5.000 2.529 1.840 4.701 . 0 0 "[ . 1 . 2]" 1
5 1 3 ARG H 1 3 ARG HE 4.000 . 7.000 5.007 4.331 6.758 . 0 0 "[ . 1 . 2]" 1
6 1 3 ARG H 1 3 ARG QG 4.000 . 5.000 3.352 2.839 4.196 . 0 0 "[ . 1 . 2]" 1
7 1 3 ARG H 1 4 LEU H 4.000 . 5.000 4.490 2.926 4.756 . 0 0 "[ . 1 . 2]" 1
8 1 3 ARG HA 1 3 ARG QD 4.000 . 5.000 3.747 2.081 4.230 . 0 0 "[ . 1 . 2]" 1
9 1 3 ARG HA 1 3 ARG HE 4.000 . 6.000 5.685 4.124 5.958 . 0 0 "[ . 1 . 2]" 1
10 1 3 ARG QB 1 3 ARG HE 4.000 . 5.000 4.072 3.955 4.103 . 0 0 "[ . 1 . 2]" 1
11 1 3 ARG QB 1 4 LEU H 4.000 . 5.000 2.257 1.881 3.482 . 0 0 "[ . 1 . 2]" 1
12 1 3 ARG HB2 1 3 ARG QD 3.000 . 3.500 3.140 2.327 3.282 . 0 0 "[ . 1 . 2]" 1
13 1 3 ARG HB2 1 4 LEU H 4.000 . 5.000 2.456 2.105 3.760 . 0 0 "[ . 1 . 2]" 1
14 1 3 ARG HB3 1 3 ARG QD 3.000 . 3.500 2.293 2.156 3.288 . 0 0 "[ . 1 . 2]" 1
15 1 3 ARG HB3 1 4 LEU H 4.000 . 5.000 3.508 1.889 4.110 . 0 0 "[ . 1 . 2]" 1
16 1 3 ARG QD 1 4 LEU H 4.000 . 5.000 4.227 1.840 4.839 . 0 0 "[ . 1 . 2]" 1
17 1 3 ARG HE 1 4 LEU HA 4.000 . 7.000 5.754 4.962 6.856 . 0 0 "[ . 1 . 2]" 1
18 1 3 ARG HE 1 4 LEU MD1 4.000 . 6.000 5.917 5.094 6.319 0.319 18 0 "[ . 1 . 2]" 1
19 1 3 ARG QG 1 4 LEU H 3.000 . 3.500 2.603 2.110 3.298 . 0 0 "[ . 1 . 2]" 1
20 1 4 LEU H 1 4 LEU HB2 4.000 . 5.000 3.809 3.683 3.986 . 0 0 "[ . 1 . 2]" 1
21 1 4 LEU H 1 4 LEU HB3 4.000 . 5.000 3.141 2.590 3.425 . 0 0 "[ . 1 . 2]" 1
22 1 4 LEU H 1 4 LEU MD1 4.000 . 5.000 3.172 1.822 3.927 . 0 0 "[ . 1 . 2]" 1
23 1 4 LEU H 1 4 LEU MD2 4.000 . 5.000 3.502 3.274 3.773 . 0 0 "[ . 1 . 2]" 1
24 1 4 LEU H 1 5 ARG H 4.000 . 5.000 4.516 4.399 4.646 . 0 0 "[ . 1 . 2]" 1
25 1 4 LEU HA 1 4 LEU MD1 4.000 . 5.000 3.623 3.420 3.661 . 0 0 "[ . 1 . 2]" 1
26 1 4 LEU HA 1 4 LEU MD2 4.000 . 5.000 4.073 3.574 4.149 . 0 0 "[ . 1 . 2]" 1
27 1 4 LEU HA 1 5 ARG H 3.000 . 3.500 2.421 2.169 2.528 . 0 0 "[ . 1 . 2]" 1
28 1 4 LEU HA 1 5 ARG HE 4.000 . 7.000 6.737 5.007 7.138 0.138 15 0 "[ . 1 . 2]" 1
29 1 4 LEU QB 1 4 LEU MD1 3.000 . 3.500 2.126 2.098 2.421 . 0 0 "[ . 1 . 2]" 1
30 1 4 LEU QB 1 4 LEU MD2 3.000 . 3.500 2.103 2.058 2.141 . 0 0 "[ . 1 . 2]" 1
31 1 4 LEU QB 1 5 ARG H 4.000 . 5.000 2.493 2.238 3.272 . 0 0 "[ . 1 . 2]" 1
32 1 4 LEU HB2 1 5 ARG H 4.000 . 5.000 2.527 2.258 3.375 . 0 0 "[ . 1 . 2]" 1
33 1 4 LEU HB3 1 5 ARG H 4.000 . 5.000 3.827 3.661 4.394 . 0 0 "[ . 1 . 2]" 1
34 1 4 LEU MD1 1 5 ARG H 4.000 . 5.000 3.134 2.867 4.162 . 0 0 "[ . 1 . 2]" 1
35 1 4 LEU MD1 1 5 ARG HE 4.000 . 6.000 5.983 4.838 6.273 0.273 4 0 "[ . 1 . 2]" 1
36 1 4 LEU MD1 1 6 LYS H 4.000 . 6.000 4.538 4.248 6.086 0.086 4 0 "[ . 1 . 2]" 1
37 1 4 LEU MD1 1 6 LYS QE 4.000 . 7.000 6.960 6.293 7.123 0.123 9 0 "[ . 1 . 2]" 1
38 1 4 LEU MD2 1 5 ARG H 4.000 . 5.000 4.542 2.682 5.080 0.080 16 0 "[ . 1 . 2]" 1
39 1 5 ARG H 1 5 ARG QB 3.000 . 3.500 2.505 2.410 2.567 . 0 0 "[ . 1 . 2]" 1
40 1 5 ARG H 1 5 ARG QD 4.000 . 5.000 4.731 4.410 4.895 . 0 0 "[ . 1 . 2]" 1
41 1 5 ARG H 1 5 ARG HE 4.000 . 6.000 5.668 4.151 6.044 0.044 20 0 "[ . 1 . 2]" 1
42 1 5 ARG H 1 5 ARG QG 4.000 . 5.000 3.909 2.779 4.282 . 0 0 "[ . 1 . 2]" 1
43 1 5 ARG HA 1 5 ARG QD 4.000 . 6.000 3.803 2.223 4.046 . 0 0 "[ . 1 . 2]" 1
44 1 5 ARG HA 1 5 ARG HE 4.000 . 6.000 3.491 2.321 4.133 . 0 0 "[ . 1 . 2]" 1
45 1 5 ARG HA 1 6 LYS H 3.000 . 3.500 2.682 2.580 2.792 . 0 0 "[ . 1 . 2]" 1
46 1 5 ARG QB 1 6 LYS H 3.000 . 3.500 2.600 1.898 2.988 . 0 0 "[ . 1 . 2]" 1
47 1 5 ARG HB2 1 5 ARG HE 4.000 . 5.000 3.564 2.132 4.734 . 0 0 "[ . 1 . 2]" 1
48 1 5 ARG HB2 1 6 LYS H 4.000 . 5.000 3.688 3.184 3.861 . 0 0 "[ . 1 . 2]" 1
49 1 5 ARG HB3 1 5 ARG HE 4.000 . 5.000 4.007 2.176 4.570 . 0 0 "[ . 1 . 2]" 1
50 1 5 ARG HB3 1 6 LYS H 4.000 . 5.000 2.668 1.911 3.111 . 0 0 "[ . 1 . 2]" 1
51 1 5 ARG QD 1 6 LYS H 4.000 . 5.000 3.833 2.191 4.350 . 0 0 "[ . 1 . 2]" 1
52 1 5 ARG HE 1 5 ARG HG2 4.000 . 5.000 3.141 2.222 3.479 . 0 0 "[ . 1 . 2]" 1
53 1 5 ARG HE 1 5 ARG HG3 4.000 . 5.000 2.542 2.076 3.653 . 0 0 "[ . 1 . 2]" 1
54 1 5 ARG HE 1 6 LYS H 4.000 . 6.000 4.198 2.995 5.473 . 0 0 "[ . 1 . 2]" 1
55 1 5 ARG QG 1 6 LYS H 4.000 . 5.000 2.351 1.803 3.807 . 0 0 "[ . 1 . 2]" 1
56 1 6 LYS H 1 6 LYS HB2 3.000 . 3.500 3.617 3.607 3.627 0.127 8 0 "[ . 1 . 2]" 1
57 1 6 LYS H 1 6 LYS QD 4.000 . 5.000 3.781 3.618 4.020 . 0 0 "[ . 1 . 2]" 1
58 1 6 LYS H 1 6 LYS QE 4.000 . 6.000 4.320 2.137 4.735 . 0 0 "[ . 1 . 2]" 1
59 1 6 LYS H 1 6 LYS HG2 4.000 . 5.000 2.108 1.999 2.357 . 0 0 "[ . 1 . 2]" 1
60 1 6 LYS H 1 6 LYS QG 4.000 . 5.000 2.086 1.984 2.336 . 0 0 "[ . 1 . 2]" 1
61 1 6 LYS H 1 6 LYS HG3 4.000 . 5.000 3.341 3.227 3.807 . 0 0 "[ . 1 . 2]" 1
62 1 6 LYS H 1 8 ARG H 4.000 . 6.000 6.068 5.950 6.125 0.125 9 0 "[ . 1 . 2]" 1
63 1 6 LYS HA 1 6 LYS QD 4.000 . 5.000 4.454 4.410 4.472 . 0 0 "[ . 1 . 2]" 1
64 1 6 LYS HA 1 6 LYS QE 4.000 . 5.000 4.365 4.028 4.680 . 0 0 "[ . 1 . 2]" 1
65 1 6 LYS HA 1 7 GLY H 3.000 . 3.500 2.579 2.343 2.688 . 0 0 "[ . 1 . 2]" 1
66 1 6 LYS HB2 1 6 LYS QE 4.000 . 6.000 2.445 2.096 3.709 . 0 0 "[ . 1 . 2]" 1
67 1 6 LYS HB2 1 7 GLY H 4.000 . 5.000 2.187 2.083 2.645 . 0 0 "[ . 1 . 2]" 1
68 1 6 LYS HB2 1 8 ARG H 4.000 . 6.000 4.056 3.868 4.418 . 0 0 "[ . 1 . 2]" 1
69 1 6 LYS HB3 1 6 LYS QE 4.000 . 5.000 2.989 2.282 3.180 . 0 0 "[ . 1 . 2]" 1
70 1 6 LYS HB3 1 7 GLY H 4.000 . 5.000 3.647 3.583 3.906 . 0 0 "[ . 1 . 2]" 1
71 1 6 LYS QD 1 7 GLY H 4.000 . 6.000 4.560 4.085 5.089 . 0 0 "[ . 1 . 2]" 1
72 1 6 LYS QE 1 6 LYS QG 3.000 . 3.500 2.208 2.175 2.254 . 0 0 "[ . 1 . 2]" 1
73 1 6 LYS QE 1 7 GLY H 4.000 . 7.000 3.778 3.201 5.497 . 0 0 "[ . 1 . 2]" 1
74 1 6 LYS QG 1 7 GLY H 4.000 . 5.000 3.247 2.951 3.670 . 0 0 "[ . 1 . 2]" 1
75 1 6 LYS HG2 1 7 GLY H 4.000 . 5.000 4.404 4.063 4.611 . 0 0 "[ . 1 . 2]" 1
76 1 6 LYS HG3 1 7 GLY H 4.000 . 5.000 3.347 3.030 3.934 . 0 0 "[ . 1 . 2]" 1
77 1 7 GLY H 1 8 ARG H 3.000 . 3.500 2.048 1.790 2.325 0.010 1 0 "[ . 1 . 2]" 1
78 1 7 GLY H 1 8 ARG HE 4.000 . 6.000 5.231 4.171 6.087 0.087 9 0 "[ . 1 . 2]" 1
79 1 7 GLY H 1 8 ARG QG 4.000 . 5.000 3.707 3.237 5.048 0.048 1 0 "[ . 1 . 2]" 1
80 1 7 GLY QA 1 8 ARG H 3.000 . 3.500 2.857 2.821 2.903 . 0 0 "[ . 1 . 2]" 1
81 1 8 ARG H 1 8 ARG QB 3.000 . 3.500 2.449 2.103 2.609 . 0 0 "[ . 1 . 2]" 1
82 1 8 ARG H 1 8 ARG QD 4.000 . 5.000 3.674 1.931 4.353 . 0 0 "[ . 1 . 2]" 1
83 1 8 ARG H 1 8 ARG HE 4.000 . 5.000 4.122 3.246 5.033 0.033 3 0 "[ . 1 . 2]" 1
84 1 8 ARG H 1 8 ARG QG 3.000 . 3.500 2.351 1.966 3.659 0.159 1 0 "[ . 1 . 2]" 1
85 1 8 ARG H 1 9 MET H 4.000 . 5.000 4.643 4.600 4.677 . 0 0 "[ . 1 . 2]" 1
86 1 8 ARG HA 1 8 ARG QD 4.000 . 6.000 3.934 2.775 4.479 . 0 0 "[ . 1 . 2]" 1
87 1 8 ARG HA 1 8 ARG HE 4.000 . 6.000 4.655 1.947 6.015 0.015 14 0 "[ . 1 . 2]" 1
88 1 8 ARG HA 1 9 MET H 4.000 . 5.000 2.492 2.322 2.623 . 0 0 "[ . 1 . 2]" 1
89 1 8 ARG QB 1 8 ARG HE 4.000 . 5.000 3.212 2.122 3.999 . 0 0 "[ . 1 . 2]" 1
90 1 8 ARG QB 1 9 MET H 4.000 . 5.000 2.310 2.069 2.838 . 0 0 "[ . 1 . 2]" 1
91 1 8 ARG HB2 1 8 ARG HE 4.000 . 6.000 3.645 2.228 4.586 . 0 0 "[ . 1 . 2]" 1
92 1 8 ARG HB2 1 9 MET H 4.000 . 5.000 3.094 2.114 4.137 . 0 0 "[ . 1 . 2]" 1
93 1 8 ARG HB3 1 8 ARG HE 4.000 . 6.000 3.810 2.147 4.557 . 0 0 "[ . 1 . 2]" 1
94 1 8 ARG HB3 1 9 MET H 4.000 . 5.000 2.907 2.087 3.771 . 0 0 "[ . 1 . 2]" 1
95 1 8 ARG QD 1 9 MET H 4.000 . 5.000 4.302 3.123 5.107 0.107 9 0 "[ . 1 . 2]" 1
96 1 8 ARG HE 1 9 MET H 4.000 . 6.000 5.536 4.080 6.136 0.136 18 0 "[ . 1 . 2]" 1
97 1 8 ARG QG 1 9 MET H 4.000 . 5.000 3.545 3.105 4.137 . 0 0 "[ . 1 . 2]" 1
98 1 9 MET H 1 9 MET QB 3.000 . 3.500 2.372 2.170 2.494 . 0 0 "[ . 1 . 2]" 1
99 1 9 MET H 1 9 MET ME 4.000 . 5.000 4.723 4.422 5.033 0.033 6 0 "[ . 1 . 2]" 1
100 1 9 MET H 1 9 MET HG2 4.000 . 5.000 3.691 3.189 4.628 . 0 0 "[ . 1 . 2]" 1
101 1 9 MET H 1 9 MET QG 4.000 . 5.000 2.519 2.044 3.977 . 0 0 "[ . 1 . 2]" 1
102 1 9 MET H 1 9 MET HG3 4.000 . 5.000 2.613 2.061 4.551 . 0 0 "[ . 1 . 2]" 1
103 1 9 MET H 1 10 MET H 4.000 . 5.000 4.474 4.051 4.663 . 0 0 "[ . 1 . 2]" 1
104 1 9 MET HA 1 9 MET ME 4.000 . 6.000 3.949 3.722 4.671 . 0 0 "[ . 1 . 2]" 1
105 1 9 MET HA 1 10 MET H 4.000 . 5.000 2.199 2.160 2.347 . 0 0 "[ . 1 . 2]" 1
106 1 9 MET HA 1 12 VAL MG1 4.000 . 5.000 3.099 2.544 3.447 . 0 0 "[ . 1 . 2]" 1
107 1 9 MET QB 1 10 MET H 4.000 . 5.000 3.432 2.897 3.856 . 0 0 "[ . 1 . 2]" 1
108 1 9 MET QB 1 12 VAL MG2 4.000 . 6.000 3.116 2.774 3.736 . 0 0 "[ . 1 . 2]" 1
109 1 9 MET QB 1 13 LYS HG3 4.000 . 6.000 5.875 4.849 6.130 0.130 12 0 "[ . 1 . 2]" 1
110 1 9 MET ME 1 12 VAL MG2 4.000 . 5.000 2.340 2.031 2.795 . 0 0 "[ . 1 . 2]" 1
111 1 9 MET ME 1 13 LYS H 4.000 . 5.000 4.787 3.762 5.042 0.042 15 0 "[ . 1 . 2]" 1
112 1 9 MET ME 1 13 LYS QE 4.000 . 5.000 3.539 2.048 4.385 . 0 0 "[ . 1 . 2]" 1
113 1 9 MET ME 1 13 LYS HG3 4.000 . 5.000 3.894 2.742 4.302 . 0 0 "[ . 1 . 2]" 1
114 1 9 MET QG 1 10 MET H 4.000 . 5.000 3.912 2.670 4.319 . 0 0 "[ . 1 . 2]" 1
115 1 9 MET QG 1 12 VAL MG1 4.000 . 5.000 3.270 2.139 4.153 . 0 0 "[ . 1 . 2]" 1
116 1 9 MET QG 1 12 VAL MG2 4.000 . 5.000 3.392 1.939 3.908 . 0 0 "[ . 1 . 2]" 1
117 1 9 MET QG 1 13 LYS H 4.000 . 7.000 6.603 4.594 7.063 0.063 4 0 "[ . 1 . 2]" 1
118 1 9 MET HG2 1 10 MET H 4.000 . 5.000 4.168 2.694 4.695 . 0 0 "[ . 1 . 2]" 1
119 1 9 MET HG2 1 12 VAL MG2 4.000 . 6.000 3.497 2.020 4.212 . 0 0 "[ . 1 . 2]" 1
120 1 9 MET HG3 1 10 MET H 4.000 . 5.000 4.799 3.402 5.126 0.126 4 0 "[ . 1 . 2]" 1
121 1 9 MET HG3 1 12 VAL MG2 4.000 . 6.000 4.641 2.321 5.213 . 0 0 "[ . 1 . 2]" 1
122 1 10 MET H 1 10 MET QB 3.000 . 3.500 2.610 2.366 2.812 . 0 0 "[ . 1 . 2]" 1
123 1 10 MET H 1 10 MET ME 4.000 . 5.000 4.554 3.411 5.056 0.056 9 0 "[ . 1 . 2]" 1
124 1 10 MET H 1 10 MET HG2 4.000 . 6.000 3.731 3.149 4.464 . 0 0 "[ . 1 . 2]" 1
125 1 10 MET H 1 10 MET QG 3.000 . 4.500 2.823 2.370 4.021 . 0 0 "[ . 1 . 2]" 1
126 1 10 MET H 1 10 MET HG3 4.000 . 6.000 2.939 2.451 4.566 . 0 0 "[ . 1 . 2]" 1
127 1 10 MET H 1 12 VAL MG1 4.000 . 6.000 2.445 2.156 3.126 . 0 0 "[ . 1 . 2]" 1
128 1 10 MET HA 1 10 MET ME 4.000 . 6.000 3.831 3.243 4.658 . 0 0 "[ . 1 . 2]" 1
129 1 10 MET HA 1 10 MET HG2 4.000 . 5.000 2.633 2.414 3.743 . 0 0 "[ . 1 . 2]" 1
130 1 10 MET HA 1 10 MET HG3 4.000 . 5.000 3.187 2.407 3.495 . 0 0 "[ . 1 . 2]" 1
131 1 10 MET HA 1 11 ASP H 3.000 . 3.500 2.984 2.527 3.056 . 0 0 "[ . 1 . 2]" 1
132 1 10 MET QB 1 10 MET ME 2.000 . 2.700 2.249 2.045 2.457 . 0 0 "[ . 1 . 2]" 1
133 1 10 MET QB 1 11 ASP H 3.000 . 3.500 2.016 1.896 3.306 . 0 0 "[ . 1 . 2]" 1
134 1 10 MET HB2 1 11 ASP H 4.000 . 5.000 2.722 2.399 3.903 . 0 0 "[ . 1 . 2]" 1
135 1 10 MET HB2 1 12 VAL MG1 4.000 . 6.000 3.645 3.185 5.108 . 0 0 "[ . 1 . 2]" 1
136 1 10 MET HB3 1 11 ASP H 4.000 . 5.000 2.085 1.940 3.570 . 0 0 "[ . 1 . 2]" 1
137 1 10 MET HB3 1 12 VAL MG1 4.000 . 6.000 4.625 4.283 5.201 . 0 0 "[ . 1 . 2]" 1
138 1 10 MET ME 1 10 MET QG 3.000 . 3.500 2.178 2.061 2.283 . 0 0 "[ . 1 . 2]" 1
139 1 10 MET QG 1 11 ASP H 4.000 . 5.000 3.868 1.901 4.233 . 0 0 "[ . 1 . 2]" 1
140 1 10 MET HG2 1 12 VAL MG1 4.000 . 6.000 5.313 5.059 5.483 . 0 0 "[ . 1 . 2]" 1
141 1 10 MET HG3 1 12 VAL MG1 4.000 . 6.000 4.692 4.396 5.550 . 0 0 "[ . 1 . 2]" 1
142 1 11 ASP H 1 11 ASP HB2 4.000 . 5.000 3.276 2.543 3.864 . 0 0 "[ . 1 . 2]" 1
143 1 11 ASP H 1 11 ASP QB 3.000 . 3.500 2.657 2.497 2.802 . 0 0 "[ . 1 . 2]" 1
144 1 11 ASP H 1 11 ASP HB3 4.000 . 5.000 3.119 2.719 3.657 . 0 0 "[ . 1 . 2]" 1
145 1 11 ASP H 1 12 VAL H 4.000 . 5.000 4.144 3.737 4.280 . 0 0 "[ . 1 . 2]" 1
146 1 11 ASP H 1 12 VAL MG1 4.000 . 5.000 4.127 3.768 4.472 . 0 0 "[ . 1 . 2]" 1
147 1 11 ASP QB 1 12 VAL H 4.000 . 5.000 3.767 3.669 3.901 . 0 0 "[ . 1 . 2]" 1
148 1 11 ASP QB 1 12 VAL MG2 4.000 . 6.000 5.031 4.955 5.080 . 0 0 "[ . 1 . 2]" 1
149 1 11 ASP QB 1 14 LYS H 4.000 . 5.000 3.741 3.514 4.249 . 0 0 "[ . 1 . 2]" 1
150 1 11 ASP QB 1 14 LYS QB 4.000 . 5.000 2.528 2.046 4.330 . 0 0 "[ . 1 . 2]" 1
151 1 11 ASP HB2 1 12 VAL H 4.000 . 5.000 4.193 3.960 4.462 . 0 0 "[ . 1 . 2]" 1
152 1 11 ASP HB2 1 12 VAL MG1 4.000 . 6.000 5.026 4.352 5.454 . 0 0 "[ . 1 . 2]" 1
153 1 11 ASP HB2 1 13 LYS H 4.000 . 6.000 5.549 5.134 6.138 0.138 17 0 "[ . 1 . 2]" 1
154 1 11 ASP HB2 1 14 LYS H 4.000 . 6.000 4.341 3.621 5.712 . 0 0 "[ . 1 . 2]" 1
155 1 11 ASP HB2 1 14 LYS QD 4.000 . 6.000 4.092 2.155 6.024 0.024 7 0 "[ . 1 . 2]" 1
156 1 11 ASP HB2 1 14 LYS HG2 4.000 . 6.000 4.702 2.887 5.783 . 0 0 "[ . 1 . 2]" 1
157 1 11 ASP HB2 1 14 LYS HG3 4.000 . 6.000 4.380 2.948 6.035 0.035 20 0 "[ . 1 . 2]" 1
158 1 11 ASP HB2 1 16 GLY H 4.000 . 6.000 4.677 3.610 6.075 0.075 10 0 "[ . 1 . 2]" 1
159 1 11 ASP HB2 1 16 GLY HA2 4.000 . 6.000 3.877 2.883 5.341 . 0 0 "[ . 1 . 2]" 1
160 1 11 ASP HB2 1 16 GLY HA3 4.000 . 6.000 5.208 4.454 6.198 0.198 10 0 "[ . 1 . 2]" 1
161 1 11 ASP HB3 1 12 VAL H 4.000 . 5.000 4.347 3.934 4.593 . 0 0 "[ . 1 . 2]" 1
162 1 11 ASP HB3 1 12 VAL MG1 4.000 . 6.000 5.461 4.852 5.846 . 0 0 "[ . 1 . 2]" 1
163 1 11 ASP HB3 1 13 LYS H 4.000 . 6.000 5.736 5.162 6.121 0.121 11 0 "[ . 1 . 2]" 1
164 1 11 ASP HB3 1 14 LYS H 4.000 . 6.000 4.551 3.611 5.495 . 0 0 "[ . 1 . 2]" 1
165 1 11 ASP HB3 1 14 LYS QD 4.000 . 6.000 3.561 2.062 5.825 . 0 0 "[ . 1 . 2]" 1
166 1 11 ASP HB3 1 14 LYS HG2 4.000 . 6.000 4.409 2.155 5.595 . 0 0 "[ . 1 . 2]" 1
167 1 11 ASP HB3 1 14 LYS HG3 4.000 . 6.000 3.971 2.103 5.764 . 0 0 "[ . 1 . 2]" 1
168 1 11 ASP HB3 1 16 GLY H 4.000 . 6.000 5.020 3.956 5.564 . 0 0 "[ . 1 . 2]" 1
169 1 11 ASP HB3 1 16 GLY HA2 4.000 . 6.000 4.469 2.873 4.963 . 0 0 "[ . 1 . 2]" 1
170 1 11 ASP HB3 1 16 GLY HA3 4.000 . 6.000 5.976 4.515 6.163 0.163 8 0 "[ . 1 . 2]" 1
171 1 12 VAL H 1 12 VAL HB 4.000 . 5.000 3.778 3.696 3.885 . 0 0 "[ . 1 . 2]" 1
172 1 12 VAL H 1 12 VAL MG1 3.000 . 3.500 2.737 2.523 2.903 . 0 0 "[ . 1 . 2]" 1
173 1 12 VAL H 1 12 VAL MG2 3.000 . 3.500 1.940 1.852 2.161 . 0 0 "[ . 1 . 2]" 1
174 1 12 VAL H 1 13 LYS H 3.000 . 3.500 2.103 1.833 2.382 . 0 0 "[ . 1 . 2]" 1
175 1 12 VAL HA 1 12 VAL MG1 3.000 . 3.500 2.292 2.218 2.354 . 0 0 "[ . 1 . 2]" 1
176 1 12 VAL HA 1 12 VAL MG2 3.000 . 3.500 3.219 3.214 3.232 . 0 0 "[ . 1 . 2]" 1
177 1 12 VAL HA 1 13 LYS H 4.000 . 5.000 3.551 3.510 3.575 . 0 0 "[ . 1 . 2]" 1
178 1 12 VAL HB 1 13 LYS H 4.000 . 5.000 3.678 3.513 3.830 . 0 0 "[ . 1 . 2]" 1
179 1 12 VAL HB 1 13 LYS HG2 4.000 . 6.000 4.845 4.211 5.214 . 0 0 "[ . 1 . 2]" 1
180 1 12 VAL HB 1 13 LYS HG3 4.000 . 6.000 4.193 3.233 4.685 . 0 0 "[ . 1 . 2]" 1
181 1 12 VAL MG1 1 13 LYS H 4.000 . 5.000 3.869 3.808 3.961 . 0 0 "[ . 1 . 2]" 1
182 1 12 VAL MG1 1 13 LYS QE 4.000 . 6.000 5.733 5.017 6.142 0.142 19 0 "[ . 1 . 2]" 1
183 1 12 VAL MG1 1 13 LYS HG2 4.000 . 6.000 5.742 4.950 6.014 0.014 16 0 "[ . 1 . 2]" 1
184 1 12 VAL MG1 1 13 LYS HG3 4.000 . 5.000 4.797 4.520 4.894 . 0 0 "[ . 1 . 2]" 1
185 1 12 VAL MG2 1 13 LYS H 4.000 . 5.000 1.993 1.897 2.123 . 0 0 "[ . 1 . 2]" 1
186 1 12 VAL MG2 1 13 LYS HB2 4.000 . 6.000 3.425 3.027 3.732 . 0 0 "[ . 1 . 2]" 1
187 1 12 VAL MG2 1 13 LYS HB3 4.000 . 6.000 4.320 4.151 4.400 . 0 0 "[ . 1 . 2]" 1
188 1 12 VAL MG2 1 13 LYS QD 4.000 . 5.000 3.749 3.425 3.946 . 0 0 "[ . 1 . 2]" 1
189 1 12 VAL MG2 1 13 LYS QE 4.000 . 6.000 3.466 2.791 3.802 . 0 0 "[ . 1 . 2]" 1
190 1 12 VAL MG2 1 13 LYS HG2 4.000 . 5.000 3.169 2.124 3.613 . 0 0 "[ . 1 . 2]" 1
191 1 12 VAL MG2 1 13 LYS HG3 4.000 . 5.000 2.040 1.999 2.182 . 0 0 "[ . 1 . 2]" 1
192 1 12 VAL MG2 1 14 LYS H 4.000 . 5.000 3.939 3.680 4.103 . 0 0 "[ . 1 . 2]" 1
193 1 13 LYS H 1 13 LYS HB2 4.000 . 5.000 2.460 2.373 2.708 . 0 0 "[ . 1 . 2]" 1
194 1 13 LYS H 1 13 LYS QB 3.000 . 3.500 2.423 2.344 2.643 . 0 0 "[ . 1 . 2]" 1
195 1 13 LYS H 1 13 LYS HB3 4.000 . 5.000 3.662 3.634 3.764 . 0 0 "[ . 1 . 2]" 1
196 1 13 LYS H 1 13 LYS QD 4.000 . 5.000 4.088 3.871 4.622 . 0 0 "[ . 1 . 2]" 1
197 1 13 LYS H 1 13 LYS QE 4.000 . 6.000 4.662 3.699 5.059 . 0 0 "[ . 1 . 2]" 1
198 1 13 LYS H 1 13 LYS HG2 4.000 . 5.000 3.632 2.899 3.926 . 0 0 "[ . 1 . 2]" 1
199 1 13 LYS H 1 13 LYS HG3 4.000 . 5.000 2.583 2.277 2.827 . 0 0 "[ . 1 . 2]" 1
200 1 13 LYS HA 1 13 LYS HG2 4.000 . 5.000 2.405 2.338 2.562 . 0 0 "[ . 1 . 2]" 1
201 1 13 LYS QB 1 13 LYS QE 4.000 . 5.000 3.361 2.058 3.667 . 0 0 "[ . 1 . 2]" 1
202 1 13 LYS QB 1 14 LYS H 4.000 . 5.000 3.254 3.105 3.342 . 0 0 "[ . 1 . 2]" 1
203 1 13 LYS HB2 1 13 LYS QD 3.000 . 3.500 2.495 2.373 2.860 . 0 0 "[ . 1 . 2]" 1
204 1 13 LYS HB2 1 14 LYS H 4.000 . 5.000 3.399 3.212 3.484 . 0 0 "[ . 1 . 2]" 1
205 1 13 LYS HB3 1 13 LYS QD 3.000 . 3.500 2.347 2.241 2.504 . 0 0 "[ . 1 . 2]" 1
206 1 13 LYS HB3 1 14 LYS H 4.000 . 5.000 4.161 4.076 4.372 . 0 0 "[ . 1 . 2]" 1
207 1 13 LYS QE 1 13 LYS HG3 3.000 . 3.500 2.543 2.311 3.265 . 0 0 "[ . 1 . 2]" 1
208 1 14 LYS H 1 14 LYS QD 4.000 . 5.000 4.035 1.867 4.475 . 0 0 "[ . 1 . 2]" 1
209 1 14 LYS H 1 14 LYS QE 4.000 . 6.000 4.962 2.417 6.018 0.018 5 0 "[ . 1 . 2]" 1
210 1 14 LYS H 1 14 LYS HG2 4.000 . 5.000 3.437 1.959 4.661 . 0 0 "[ . 1 . 2]" 1
211 1 14 LYS H 1 14 LYS QG 3.000 . 4.500 2.983 1.928 4.058 . 0 0 "[ . 1 . 2]" 1
212 1 14 LYS H 1 14 LYS HG3 4.000 . 5.000 3.572 2.356 4.464 . 0 0 "[ . 1 . 2]" 1
213 1 14 LYS HA 1 14 LYS QE 4.000 . 5.000 4.021 3.619 4.748 . 0 0 "[ . 1 . 2]" 1
214 1 14 LYS HA 1 15 CYS H 4.000 . 5.000 2.524 2.290 2.801 . 0 0 "[ . 1 . 2]" 1
215 1 14 LYS QB 1 14 LYS QD 3.000 . 3.500 2.324 2.136 2.522 . 0 0 "[ . 1 . 2]" 1
216 1 14 LYS QB 1 14 LYS QE 3.000 . 3.500 2.434 2.030 3.601 0.101 6 0 "[ . 1 . 2]" 1
217 1 14 LYS QB 1 16 GLY H 4.000 . 5.000 2.588 2.131 3.195 . 0 0 "[ . 1 . 2]" 1
218 1 14 LYS HB2 1 14 LYS QE 4.000 . 5.000 3.284 2.079 4.130 . 0 0 "[ . 1 . 2]" 1
219 1 14 LYS HB2 1 15 CYS H 4.000 . 5.000 3.432 1.935 4.128 . 0 0 "[ . 1 . 2]" 1
220 1 14 LYS HB3 1 14 LYS QE 4.000 . 5.000 2.685 2.046 4.223 . 0 0 "[ . 1 . 2]" 1
221 1 14 LYS HB3 1 15 CYS H 4.000 . 5.000 2.839 2.157 3.825 . 0 0 "[ . 1 . 2]" 1
222 1 14 LYS QD 1 15 CYS H 4.000 . 5.000 3.620 2.404 4.726 . 0 0 "[ . 1 . 2]" 1
223 1 14 LYS QD 1 16 GLY H 4.000 . 6.000 4.045 1.827 4.660 . 0 0 "[ . 1 . 2]" 1
224 1 14 LYS QE 1 15 CYS H 3.000 . 3.500 3.361 2.767 3.803 0.303 19 0 "[ . 1 . 2]" 1
225 1 14 LYS QE 1 16 GLY H 4.000 . 5.000 3.352 1.981 3.832 . 0 0 "[ . 1 . 2]" 1
226 1 14 LYS QE 1 16 GLY HA2 4.000 . 6.000 4.529 2.898 5.090 . 0 0 "[ . 1 . 2]" 1
227 1 14 LYS QE 1 16 GLY HA3 4.000 . 6.000 5.655 3.887 6.129 0.129 6 0 "[ . 1 . 2]" 1
228 1 14 LYS QG 1 15 CYS H 4.000 . 5.000 3.155 1.797 4.176 0.003 5 0 "[ . 1 . 2]" 1
229 1 15 CYS H 1 15 CYS QB 3.000 . 3.500 2.217 2.129 2.358 . 0 0 "[ . 1 . 2]" 1
230 1 15 CYS H 1 16 GLY H 4.000 . 5.000 2.555 1.971 2.700 . 0 0 "[ . 1 . 2]" 1
231 1 15 CYS H 1 16 GLY QA 4.000 . 5.000 4.493 3.987 4.629 . 0 0 "[ . 1 . 2]" 1
232 1 15 CYS H 1 17 ILE MD 4.000 . 6.000 4.293 3.775 4.606 . 0 0 "[ . 1 . 2]" 1
233 1 15 CYS H 1 17 ILE HG12 4.000 . 6.000 4.909 4.069 5.778 . 0 0 "[ . 1 . 2]" 1
234 1 15 CYS QB 1 16 GLY H 4.000 . 5.000 2.915 2.734 3.211 . 0 0 "[ . 1 . 2]" 1
235 1 15 CYS QB 1 16 GLY HA2 4.000 . 6.000 4.702 4.602 4.979 . 0 0 "[ . 1 . 2]" 1
236 1 15 CYS QB 1 16 GLY HA3 4.000 . 6.000 4.483 4.340 4.813 . 0 0 "[ . 1 . 2]" 1
237 1 15 CYS QB 1 17 ILE H 4.000 . 6.000 4.112 3.394 5.579 . 0 0 "[ . 1 . 2]" 1
238 1 15 CYS QB 1 17 ILE HA 4.000 . 6.000 4.304 3.980 5.248 . 0 0 "[ . 1 . 2]" 1
239 1 15 CYS QB 1 17 ILE MD 4.000 . 6.000 2.958 2.510 3.872 . 0 0 "[ . 1 . 2]" 1
240 1 15 CYS QB 1 17 ILE HG12 4.000 . 6.000 3.980 3.117 4.630 . 0 0 "[ . 1 . 2]" 1
241 1 15 CYS QB 1 17 ILE HG13 4.000 . 6.000 4.866 2.570 5.302 . 0 0 "[ . 1 . 2]" 1
242 1 15 CYS QB 1 17 ILE MG 4.000 . 5.000 5.119 4.712 5.183 0.183 17 0 "[ . 1 . 2]" 1
243 1 16 GLY H 1 17 ILE H 4.000 . 5.000 2.775 2.283 3.992 . 0 0 "[ . 1 . 2]" 1
244 1 16 GLY H 1 17 ILE HG12 4.000 . 6.000 3.750 3.411 5.182 . 0 0 "[ . 1 . 2]" 1
245 1 16 GLY H 1 17 ILE HG13 4.000 . 6.000 5.022 3.248 5.492 . 0 0 "[ . 1 . 2]" 1
246 1 16 GLY QA 1 17 ILE H 3.000 . 3.500 2.407 2.125 2.667 . 0 0 "[ . 1 . 2]" 1
247 1 16 GLY QA 1 17 ILE HG12 4.000 . 5.000 4.197 3.959 5.156 0.156 14 0 "[ . 1 . 2]" 1
248 1 16 GLY HA2 1 17 ILE H 4.000 . 5.000 2.454 2.161 2.760 . 0 0 "[ . 1 . 2]" 1
249 1 16 GLY HA2 1 17 ILE HG12 4.000 . 6.000 4.390 4.097 5.755 . 0 0 "[ . 1 . 2]" 1
250 1 16 GLY HA3 1 17 ILE H 4.000 . 5.000 3.495 3.139 3.553 . 0 0 "[ . 1 . 2]" 1
251 1 16 GLY HA3 1 17 ILE HG12 4.000 . 6.000 5.394 5.239 6.184 0.184 10 0 "[ . 1 . 2]" 1
252 1 17 ILE H 1 17 ILE HB 3.000 . 3.500 2.725 2.601 2.970 . 0 0 "[ . 1 . 2]" 1
253 1 17 ILE H 1 17 ILE MD 4.000 . 5.000 3.030 2.249 3.604 . 0 0 "[ . 1 . 2]" 1
254 1 17 ILE H 1 17 ILE HG12 4.000 . 5.000 2.193 1.864 4.353 . 0 0 "[ . 1 . 2]" 1
255 1 17 ILE H 1 17 ILE HG13 4.000 . 5.000 3.352 2.005 3.466 . 0 0 "[ . 1 . 2]" 1
256 1 17 ILE H 1 17 ILE MG 4.000 . 5.000 3.815 3.787 4.003 . 0 0 "[ . 1 . 2]" 1
257 1 17 ILE H 1 18 GLN H 4.000 . 5.000 4.594 4.227 4.674 . 0 0 "[ . 1 . 2]" 1
258 1 17 ILE HA 1 17 ILE MD 4.000 . 5.000 2.346 2.049 3.835 . 0 0 "[ . 1 . 2]" 1
259 1 17 ILE HA 1 17 ILE HG12 4.000 . 5.000 3.169 2.518 3.662 . 0 0 "[ . 1 . 2]" 1
260 1 17 ILE HA 1 17 ILE HG13 4.000 . 5.000 3.680 2.610 3.855 . 0 0 "[ . 1 . 2]" 1
261 1 17 ILE HA 1 17 ILE MG 3.000 . 3.500 2.331 2.267 2.419 . 0 0 "[ . 1 . 2]" 1
262 1 17 ILE HA 1 18 GLN H 3.000 . 3.500 2.230 2.157 2.269 . 0 0 "[ . 1 . 2]" 1
263 1 17 ILE HB 1 18 GLN H 4.000 . 5.000 3.984 3.875 4.394 . 0 0 "[ . 1 . 2]" 1
264 1 17 ILE MD 1 17 ILE MG 2.000 . 2.700 2.140 1.864 3.156 0.456 2 0 "[ . 1 . 2]" 1
265 1 17 ILE MD 1 18 GLN H 4.000 . 5.000 3.970 3.604 5.185 0.185 14 0 "[ . 1 . 2]" 1
266 1 17 ILE HG12 1 18 GLN H 4.000 . 6.000 5.119 4.497 5.454 . 0 0 "[ . 1 . 2]" 1
267 1 17 ILE HG13 1 17 ILE MG 3.000 . 3.500 2.486 2.344 3.233 . 0 0 "[ . 1 . 2]" 1
268 1 17 ILE HG13 1 18 GLN H 4.000 . 6.000 5.313 4.721 5.818 . 0 0 "[ . 1 . 2]" 1
269 1 17 ILE MG 1 18 GLN H 4.000 . 5.000 2.473 2.286 3.200 . 0 0 "[ . 1 . 2]" 1
270 1 17 ILE MG 1 19 ASP QB 4.000 . 6.000 5.150 2.846 5.928 . 0 0 "[ . 1 . 2]" 1
271 1 17 ILE MG 1 20 THR H 4.000 . 6.000 5.046 4.347 6.009 0.009 8 0 "[ . 1 . 2]" 1
272 1 18 GLN H 1 18 GLN QG 4.000 . 5.000 3.201 1.997 4.233 . 0 0 "[ . 1 . 2]" 1
273 1 18 GLN HA 1 18 GLN HE21 4.000 . 6.000 4.520 3.270 5.142 . 0 0 "[ . 1 . 2]" 1
274 1 18 GLN HA 1 18 GLN HE22 4.000 . 6.000 5.407 3.600 6.047 0.047 6 0 "[ . 1 . 2]" 1
275 1 18 GLN HA 1 19 ASP H 3.000 . 3.500 2.407 2.164 2.631 . 0 0 "[ . 1 . 2]" 1
276 1 18 GLN QB 1 19 ASP H 3.000 . 3.500 2.842 2.156 3.973 0.473 8 0 "[ . 1 . 2]" 1
277 1 18 GLN HB2 1 19 ASP H 4.000 . 5.000 3.771 2.852 4.615 . 0 0 "[ . 1 . 2]" 1
278 1 18 GLN HB3 1 19 ASP H 4.000 . 5.000 3.080 2.180 4.558 . 0 0 "[ . 1 . 2]" 1
279 1 18 GLN QG 1 19 ASP H 4.000 . 5.000 3.492 1.915 4.624 . 0 0 "[ . 1 . 2]" 1
280 1 19 ASP H 1 19 ASP HB2 4.000 . 5.000 2.709 2.345 3.668 . 0 0 "[ . 1 . 2]" 1
281 1 19 ASP H 1 19 ASP HB3 4.000 . 5.000 3.399 2.606 3.970 . 0 0 "[ . 1 . 2]" 1
282 1 19 ASP H 1 20 THR H 4.000 . 5.000 3.584 3.016 4.318 . 0 0 "[ . 1 . 2]" 1
283 1 19 ASP QB 1 20 THR H 4.000 . 5.000 3.900 3.522 4.065 . 0 0 "[ . 1 . 2]" 1
284 1 19 ASP HB2 1 20 THR H 4.000 . 5.000 4.418 3.954 4.668 . 0 0 "[ . 1 . 2]" 1
285 1 19 ASP HB3 1 20 THR H 4.000 . 5.000 4.373 3.684 4.677 . 0 0 "[ . 1 . 2]" 1
286 1 20 THR H 1 20 THR HB 4.000 . 5.000 3.158 2.642 3.655 . 0 0 "[ . 1 . 2]" 1
287 1 20 THR H 1 20 THR MG 4.000 . 5.000 2.833 1.907 3.805 . 0 0 "[ . 1 . 2]" 1
288 1 20 THR H 1 21 ASN H 3.000 . 3.500 2.661 2.565 2.794 . 0 0 "[ . 1 . 2]" 1
289 1 20 THR HA 1 20 THR HB 2.000 . 2.700 2.682 2.447 3.004 0.304 9 0 "[ . 1 . 2]" 1
290 1 20 THR HA 1 20 THR MG 3.000 . 3.500 2.422 2.201 3.219 . 0 0 "[ . 1 . 2]" 1
291 1 20 THR HA 1 21 ASN H 4.000 . 5.000 3.573 3.521 3.593 . 0 0 "[ . 1 . 2]" 1
292 1 20 THR HB 1 21 ASN H 4.000 . 5.000 2.973 2.010 4.049 . 0 0 "[ . 1 . 2]" 1
293 1 20 THR MG 1 21 ASN H 4.000 . 6.000 3.416 2.010 3.883 . 0 0 "[ . 1 . 2]" 1
294 1 21 ASN H 1 21 ASN HB2 4.000 . 5.000 2.843 2.515 3.821 . 0 0 "[ . 1 . 2]" 1
295 1 21 ASN H 1 21 ASN HB3 4.000 . 5.000 3.506 2.813 3.838 . 0 0 "[ . 1 . 2]" 1
296 1 21 ASN H 1 21 ASN HD21 4.000 . 6.000 4.286 2.857 5.357 . 0 0 "[ . 1 . 2]" 1
297 1 21 ASN H 1 21 ASN HD22 4.000 . 6.000 4.960 3.675 6.026 0.026 12 0 "[ . 1 . 2]" 1
298 1 21 ASN H 1 22 SER H 4.000 . 5.000 2.297 1.853 2.873 . 0 0 "[ . 1 . 2]" 1
299 1 21 ASN QB 1 22 SER H 4.000 . 5.000 2.575 2.054 4.051 . 0 0 "[ . 1 . 2]" 1
300 1 21 ASN HB2 1 22 SER H 4.000 . 5.000 2.947 2.077 4.474 . 0 0 "[ . 1 . 2]" 1
301 1 21 ASN HB3 1 22 SER H 4.000 . 5.000 3.239 2.090 4.629 . 0 0 "[ . 1 . 2]" 1
302 1 22 SER HA 1 23 LYS H 4.000 . 5.000 2.250 2.157 2.564 . 0 0 "[ . 1 . 2]" 1
303 1 22 SER HB2 1 23 LYS H 4.000 . 6.000 4.121 2.539 4.623 . 0 0 "[ . 1 . 2]" 1
304 1 22 SER HB3 1 23 LYS H 4.000 . 6.000 3.753 2.181 4.558 . 0 0 "[ . 1 . 2]" 1
305 1 23 LYS H 1 23 LYS HB2 4.000 . 5.000 2.860 2.569 4.003 . 0 0 "[ . 1 . 2]" 1
306 1 23 LYS H 1 23 LYS QB 3.000 . 3.500 2.724 2.528 3.308 . 0 0 "[ . 1 . 2]" 1
307 1 23 LYS H 1 23 LYS HB3 4.000 . 5.000 3.691 2.931 3.933 . 0 0 "[ . 1 . 2]" 1
308 1 23 LYS H 1 23 LYS QD 4.000 . 5.000 4.552 2.448 5.090 0.090 16 0 "[ . 1 . 2]" 1
309 1 23 LYS H 1 23 LYS QE 4.000 . 6.000 4.858 3.849 6.048 0.048 12 0 "[ . 1 . 2]" 1
310 1 23 LYS H 1 23 LYS HG2 4.000 . 5.000 4.222 2.478 4.860 . 0 0 "[ . 1 . 2]" 1
311 1 23 LYS H 1 23 LYS HG3 4.000 . 5.000 3.648 2.914 4.692 . 0 0 "[ . 1 . 2]" 1
312 1 23 LYS QB 1 23 LYS QD 2.000 . 2.700 2.171 2.104 2.270 . 0 0 "[ . 1 . 2]" 1
313 1 23 LYS QB 1 23 LYS QE 4.000 . 5.000 2.897 2.050 3.797 . 0 0 "[ . 1 . 2]" 1
314 1 23 LYS QD 1 24 LYS H 4.000 . 6.000 5.251 4.212 5.994 . 0 0 "[ . 1 . 2]" 1
315 1 23 LYS QE 1 23 LYS QG 3.000 . 3.500 2.227 2.114 2.495 . 0 0 "[ . 1 . 2]" 1
316 1 23 LYS QG 1 24 LYS H 4.000 . 5.000 3.993 3.211 4.427 . 0 0 "[ . 1 . 2]" 1
317 1 23 LYS HG2 1 24 LYS H 4.000 . 6.000 4.362 3.537 5.411 . 0 0 "[ . 1 . 2]" 1
318 1 23 LYS HG3 1 24 LYS H 4.000 . 6.000 4.760 3.680 5.506 . 0 0 "[ . 1 . 2]" 1
319 1 24 LYS H 1 24 LYS QD 4.000 . 6.000 4.114 2.330 5.093 . 0 0 "[ . 1 . 2]" 1
320 1 24 LYS H 1 24 LYS HG2 4.000 . 6.000 3.316 2.103 4.708 . 0 0 "[ . 1 . 2]" 1
321 1 24 LYS H 1 24 LYS HG3 4.000 . 6.000 3.637 2.830 4.706 . 0 0 "[ . 1 . 2]" 1
322 1 24 LYS HA 1 24 LYS QD 4.000 . 5.000 3.651 2.048 4.471 . 0 0 "[ . 1 . 2]" 1
323 1 24 LYS HA 1 24 LYS QE 4.000 . 6.000 4.423 3.579 5.568 . 0 0 "[ . 1 . 2]" 1
324 1 24 LYS HA 1 24 LYS HG2 4.000 . 5.000 3.173 2.408 3.791 . 0 0 "[ . 1 . 2]" 1
325 1 24 LYS HA 1 24 LYS QG 3.000 . 3.500 2.793 2.185 3.429 . 0 0 "[ . 1 . 2]" 1
326 1 24 LYS HA 1 24 LYS HG3 4.000 . 5.000 3.325 2.208 4.237 . 0 0 "[ . 1 . 2]" 1
327 1 24 LYS QB 1 24 LYS QD 2.000 . 2.700 2.213 2.125 2.414 . 0 0 "[ . 1 . 2]" 1
328 1 24 LYS QB 1 24 LYS QE 4.000 . 5.000 3.077 2.048 3.807 . 0 0 "[ . 1 . 2]" 1
329 1 24 LYS HB2 1 25 GLN H 4.000 . 6.000 3.533 2.506 4.506 . 0 0 "[ . 1 . 2]" 1
330 1 24 LYS HB3 1 25 GLN H 4.000 . 6.000 3.408 2.532 4.303 . 0 0 "[ . 1 . 2]" 1
331 1 25 GLN H 1 25 GLN HB2 4.000 . 5.000 3.115 2.367 3.890 . 0 0 "[ . 1 . 2]" 1
332 1 25 GLN H 1 25 GLN HB3 4.000 . 5.000 3.481 2.704 3.854 . 0 0 "[ . 1 . 2]" 1
333 1 25 GLN H 1 25 GLN QG 4.000 . 5.000 3.014 2.107 4.287 . 0 0 "[ . 1 . 2]" 1
334 1 25 GLN HA 1 25 GLN QE 4.000 . 6.000 4.300 2.421 5.504 . 0 0 "[ . 1 . 2]" 1
335 1 25 GLN HA 1 26 SER H 3.000 . 3.500 2.257 2.166 2.445 . 0 0 "[ . 1 . 2]" 1
336 1 25 GLN QB 1 26 SER H 4.000 . 5.000 3.112 2.407 3.979 . 0 0 "[ . 1 . 2]" 1
337 1 25 GLN HB2 1 26 SER H 4.000 . 6.000 3.786 2.436 4.595 . 0 0 "[ . 1 . 2]" 1
338 1 25 GLN HB3 1 26 SER H 4.000 . 6.000 3.604 2.687 4.359 . 0 0 "[ . 1 . 2]" 1
339 1 25 GLN QG 1 26 SER H 4.000 . 6.000 3.872 1.975 4.654 . 0 0 "[ . 1 . 2]" 1
340 1 26 SER H 1 26 SER HB2 4.000 . 5.000 3.099 2.662 3.880 . 0 0 "[ . 1 . 2]" 1
341 1 26 SER H 1 26 SER HB3 4.000 . 5.000 3.585 2.660 3.921 . 0 0 "[ . 1 . 2]" 1
342 1 26 SER QB 1 27 ASP H 4.000 . 5.000 2.530 2.025 3.853 . 0 0 "[ . 1 . 2]" 1
343 1 26 SER HB2 1 27 ASP H 4.000 . 5.000 3.277 2.038 4.286 . 0 0 "[ . 1 . 2]" 1
344 1 26 SER HB3 1 27 ASP H 4.000 . 5.000 2.933 2.140 4.366 . 0 0 "[ . 1 . 2]" 1
345 1 27 ASP QB 1 28 THR H 4.000 . 5.000 2.241 2.024 3.254 . 0 0 "[ . 1 . 2]" 1
346 1 27 ASP HB2 1 28 THR H 4.000 . 5.000 2.775 2.089 3.707 . 0 0 "[ . 1 . 2]" 1
347 1 27 ASP HB3 1 28 THR H 4.000 . 5.000 2.845 2.048 3.875 . 0 0 "[ . 1 . 2]" 1
348 1 28 THR H 1 28 THR HB 4.000 . 5.000 3.359 2.594 3.885 . 0 0 "[ . 1 . 2]" 1
349 1 28 THR H 1 28 THR MG 4.000 . 5.000 2.740 1.948 3.831 . 0 0 "[ . 1 . 2]" 1
350 1 28 THR MG 1 29 HIS H 4.000 . 6.000 3.303 1.866 4.284 . 0 0 "[ . 1 . 2]" 1
351 1 29 HIS HB2 1 30 LEU H 4.000 . 6.000 4.171 2.866 4.570 . 0 0 "[ . 1 . 2]" 1
352 1 29 HIS HB3 1 30 LEU H 4.000 . 6.000 3.746 2.751 4.361 . 0 0 "[ . 1 . 2]" 1
353 1 30 LEU H 1 30 LEU QD 4.000 . 6.000 3.157 2.130 3.962 . 0 0 "[ . 1 . 2]" 1
354 1 30 LEU H 1 30 LEU HG 4.000 . 6.000 3.793 1.927 4.710 . 0 0 "[ . 1 . 2]" 1
355 1 30 LEU HA 1 30 LEU MD1 4.000 . 5.000 2.888 2.022 3.850 . 0 0 "[ . 1 . 2]" 1
356 1 30 LEU HA 1 30 LEU MD2 4.000 . 5.000 3.061 2.040 4.095 . 0 0 "[ . 1 . 2]" 1
357 1 30 LEU QD 1 31 GLU H 4.000 . 5.000 2.902 2.160 4.213 . 0 0 "[ . 1 . 2]" 1
358 1 30 LEU MD1 1 31 GLU H 4.000 . 6.000 3.516 2.168 4.918 . 0 0 "[ . 1 . 2]" 1
359 1 30 LEU MD2 1 31 GLU H 4.000 . 6.000 3.863 2.241 4.840 . 0 0 "[ . 1 . 2]" 1
360 1 31 GLU H 1 31 GLU QG 4.000 . 6.000 3.255 1.965 4.233 . 0 0 "[ . 1 . 2]" 1
361 1 31 GLU QG 1 32 GLU H 4.000 . 6.000 3.470 2.239 4.720 . 0 0 "[ . 1 . 2]" 1
362 1 32 GLU H 1 32 GLU QG 4.000 . 6.000 3.432 1.952 4.192 . 0 0 "[ . 1 . 2]" 1
363 1 33 THR H 1 33 THR HB 4.000 . 5.000 3.272 2.630 4.074 . 0 0 "[ . 1 . 2]" 1
364 1 33 THR HA 1 33 THR HB 2.000 . 2.700 2.611 2.438 3.002 0.302 10 0 "[ . 1 . 2]" 1
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