NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
545148 |
2lvu   |
18586 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lvu
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 331
_Distance_constraint_stats_list.Viol_count 909
_Distance_constraint_stats_list.Viol_total 2719.069
_Distance_constraint_stats_list.Viol_max 0.667
_Distance_constraint_stats_list.Viol_rms 0.0722
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0205
_Distance_constraint_stats_list.Viol_average_violations_only 0.1496
_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 2 PRO 6.537 0.398 19 0 "[ . 1 . 2]"
1 3 TYR 2.516 0.142 17 0 "[ . 1 . 2]"
1 4 VAL 5.748 0.445 12 0 "[ . 1 . 2]"
1 5 CYS 11.201 0.362 18 0 "[ . 1 . 2]"
1 6 GLU 0.608 0.297 8 0 "[ . 1 . 2]"
1 7 ARG 3.773 0.147 4 0 "[ . 1 . 2]"
1 8 CYS 8.743 0.362 18 0 "[ . 1 . 2]"
1 9 GLY 1.821 0.192 14 0 "[ . 1 . 2]"
1 10 LYS 14.087 0.667 5 9 "[ *- +** 1 *.** *2]"
1 11 ARG 13.926 0.523 15 3 "[ * -. 1 + 2]"
1 12 PHE 10.950 0.284 18 0 "[ . 1 . 2]"
1 13 VAL 14.083 0.628 9 4 "[ - +1* .* 2]"
1 14 GLN 22.580 0.562 9 1 "[ . +1 . 2]"
1 16 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 GLN 11.380 0.363 17 0 "[ . 1 . 2]"
1 18 LEU 6.236 0.274 16 0 "[ . 1 . 2]"
1 19 ALA 6.484 0.314 5 0 "[ . 1 . 2]"
1 20 ASN 4.965 0.359 16 0 "[ . 1 . 2]"
1 21 HIS 7.594 0.274 16 0 "[ . 1 . 2]"
1 22 ILE 20.793 0.540 11 1 "[ . 1+ . 2]"
1 23 ARG 17.746 0.557 15 8 "[ **.* 1 *- +* *]"
1 24 HIS 0.147 0.065 16 0 "[ . 1 . 2]"
1 25 HIS 8.184 0.540 11 1 "[ . 1+ . 2]"
1 26 ASP 1.569 0.236 7 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 2 PRO HA 1 2 PRO HB3 3.000 . 3.600 2.279 2.253 2.334 . 0 0 "[ . 1 . 2]" 1
2 1 2 PRO HA 1 2 PRO HG2 3.100 . 3.700 3.978 3.790 4.098 0.398 19 0 "[ . 1 . 2]" 1
3 1 2 PRO HA 1 3 TYR H 3.000 . 3.600 3.114 2.559 3.563 . 0 0 "[ . 1 . 2]" 1
4 1 2 PRO HA 1 3 TYR QD 4.600 . 5.500 4.820 4.286 5.516 0.016 17 0 "[ . 1 . 2]" 1
5 1 2 PRO HB2 1 3 TYR H 3.700 . 4.400 3.813 2.557 4.377 . 0 0 "[ . 1 . 2]" 1
6 1 2 PRO HB2 1 3 TYR QD 4.500 . 5.400 3.948 2.241 5.004 . 0 0 "[ . 1 . 2]" 1
7 1 2 PRO HB3 1 3 TYR H 4.100 . 4.900 4.490 3.927 4.686 . 0 0 "[ . 1 . 2]" 1
8 1 2 PRO HB3 1 3 TYR QD 4.400 . 5.300 5.069 3.968 5.442 0.142 17 0 "[ . 1 . 2]" 1
9 1 2 PRO HD2 1 3 TYR H 4.600 . 5.500 3.164 1.871 4.155 . 0 0 "[ . 1 . 2]" 1
10 1 2 PRO HD2 1 3 TYR QB 3.900 . 4.700 4.237 3.403 4.773 0.073 4 0 "[ . 1 . 2]" 1
11 1 2 PRO HD2 1 3 TYR QD 3.700 . 4.400 2.641 1.812 3.164 . 0 0 "[ . 1 . 2]" 1
12 1 2 PRO HD3 1 2 PRO HG3 2.800 . 3.400 2.310 2.285 2.326 . 0 0 "[ . 1 . 2]" 1
13 1 2 PRO HD3 1 3 TYR H 4.100 . 4.900 4.125 3.450 4.784 . 0 0 "[ . 1 . 2]" 1
14 1 2 PRO HD3 1 3 TYR QD 3.900 . 4.700 4.189 3.503 4.736 0.036 3 0 "[ . 1 . 2]" 1
15 1 3 TYR H 1 3 TYR QB 3.200 . 3.800 2.428 2.219 2.696 . 0 0 "[ . 1 . 2]" 1
16 1 3 TYR H 1 3 TYR QD 3.400 . 4.100 2.801 2.320 3.484 . 0 0 "[ . 1 . 2]" 1
17 1 3 TYR HA 1 4 VAL H 2.700 . 3.200 2.177 2.100 2.283 . 0 0 "[ . 1 . 2]" 1
18 1 3 TYR QB 1 3 TYR QD 2.800 . 3.200 2.133 2.119 2.148 . 0 0 "[ . 1 . 2]" 1
19 1 3 TYR QB 1 4 VAL H 3.600 . 4.300 3.643 3.229 3.786 . 0 0 "[ . 1 . 2]" 1
20 1 3 TYR QB 1 12 PHE HB2 3.600 . 4.300 3.479 2.859 3.873 . 0 0 "[ . 1 . 2]" 1
21 1 3 TYR QB 1 12 PHE HB3 3.800 . 4.600 4.154 3.416 4.669 0.069 1 0 "[ . 1 . 2]" 1
22 1 3 TYR QB 1 18 LEU HB2 3.400 . 4.100 2.486 2.007 2.781 . 0 0 "[ . 1 . 2]" 1
23 1 3 TYR QB 1 18 LEU HB3 3.600 . 4.300 3.131 2.351 3.873 . 0 0 "[ . 1 . 2]" 1
24 1 3 TYR QB 1 18 LEU QD 3.000 . 3.500 2.225 1.733 2.997 0.067 19 0 "[ . 1 . 2]" 1
25 1 3 TYR QD 1 4 VAL H 4.100 . 4.900 4.506 4.064 4.882 . 0 0 "[ . 1 . 2]" 1
26 1 3 TYR QD 1 18 LEU QD 3.800 . 4.600 2.181 1.699 3.422 0.101 15 0 "[ . 1 . 2]" 1
27 1 3 TYR QD 1 18 LEU QD 3.100 . 3.700 2.173 1.699 3.375 0.101 15 0 "[ . 1 . 2]" 1
28 1 4 VAL H 1 4 VAL HB 2.900 . 3.500 2.778 2.594 3.190 . 0 0 "[ . 1 . 2]" 1
29 1 4 VAL H 1 4 VAL QG 3.100 . 3.700 2.561 2.012 2.904 . 0 0 "[ . 1 . 2]" 1
30 1 4 VAL H 1 5 CYS H 3.900 . 4.700 4.359 4.280 4.426 . 0 0 "[ . 1 . 2]" 1
31 1 4 VAL H 1 18 LEU QD 3.600 . 4.300 3.162 2.724 3.731 . 0 0 "[ . 1 . 2]" 1
32 1 4 VAL HA 1 5 CYS H 2.700 . 3.200 2.192 2.136 2.257 . 0 0 "[ . 1 . 2]" 1
33 1 4 VAL HB 1 5 CYS H 3.900 . 4.700 3.976 3.783 4.130 . 0 0 "[ . 1 . 2]" 1
34 1 4 VAL HB 1 11 ARG HA 4.600 . 5.500 4.608 3.307 5.198 . 0 0 "[ . 1 . 2]" 1
35 1 4 VAL QG 1 5 CYS H 3.200 . 3.800 2.363 2.154 2.565 . 0 0 "[ . 1 . 2]" 1
36 1 4 VAL QG 1 6 GLU HA 3.700 . 4.400 3.512 2.904 4.007 . 0 0 "[ . 1 . 2]" 1
37 1 4 VAL QG 1 9 GLY H 3.600 . 4.300 3.723 3.408 3.946 . 0 0 "[ . 1 . 2]" 1
38 1 4 VAL QG 1 9 GLY HA2 3.400 . 4.100 2.812 2.492 2.976 . 0 0 "[ . 1 . 2]" 1
39 1 4 VAL QG 1 9 GLY HA3 3.300 . 4.000 4.021 3.686 4.192 0.192 14 0 "[ . 1 . 2]" 1
40 1 4 VAL QG 1 10 LYS H 4.500 . 5.400 3.908 3.523 4.194 . 0 0 "[ . 1 . 2]" 1
41 1 4 VAL QG 1 11 ARG H 4.100 . 4.900 3.531 3.153 4.032 . 0 0 "[ . 1 . 2]" 1
42 1 4 VAL QG 1 11 ARG HA 3.600 . 4.300 2.725 2.310 3.075 . 0 0 "[ . 1 . 2]" 1
43 1 4 VAL QG 1 11 ARG HB2 4.000 . 4.800 2.873 2.048 4.127 . 0 0 "[ . 1 . 2]" 1
44 1 4 VAL QG 1 11 ARG HB3 3.800 . 4.600 2.283 1.517 4.032 0.283 1 0 "[ . 1 . 2]" 1
45 1 4 VAL QG 1 11 ARG QG 2.800 . 3.400 2.450 1.355 3.074 0.445 12 0 "[ . 1 . 2]" 1
46 1 4 VAL QG 1 12 PHE H 4.100 . 4.900 3.750 3.346 4.489 . 0 0 "[ . 1 . 2]" 1
47 1 5 CYS H 1 5 CYS HA 2.800 . 3.400 2.860 2.817 2.895 . 0 0 "[ . 1 . 2]" 1
48 1 5 CYS H 1 5 CYS HB2 3.200 . 3.800 2.658 2.471 2.828 . 0 0 "[ . 1 . 2]" 1
49 1 5 CYS H 1 5 CYS HB3 3.000 . 3.600 2.474 2.409 2.591 . 0 0 "[ . 1 . 2]" 1
50 1 5 CYS HA 1 6 GLU H 4.200 . 5.000 2.191 2.113 2.277 . 0 0 "[ . 1 . 2]" 1
51 1 5 CYS HB2 1 8 CYS H 3.600 . 3.800 4.105 4.025 4.162 0.362 18 0 "[ . 1 . 2]" 1
52 1 5 CYS HB2 1 10 LYS H 3.500 . 4.200 4.050 3.566 4.277 0.077 14 0 "[ . 1 . 2]" 1
53 1 5 CYS HB2 1 18 LEU QD 3.300 . 4.000 2.769 2.399 3.166 . 0 0 "[ . 1 . 2]" 1
54 1 5 CYS HB2 1 21 HIS HD2 3.000 . 3.600 2.131 1.893 2.433 . 0 0 "[ . 1 . 2]" 1
55 1 5 CYS HB2 1 22 ILE HA 4.100 . 4.900 5.000 4.898 5.070 0.170 19 0 "[ . 1 . 2]" 1
56 1 5 CYS HB2 1 22 ILE MD 3.000 . 3.600 2.827 2.111 3.379 . 0 0 "[ . 1 . 2]" 1
57 1 5 CYS HB3 1 7 ARG H 3.900 . 4.700 4.018 3.832 4.217 . 0 0 "[ . 1 . 2]" 1
58 1 5 CYS HB3 1 8 CYS H 3.100 . 3.700 2.956 2.708 3.253 . 0 0 "[ . 1 . 2]" 1
59 1 5 CYS HB3 1 9 GLY H 3.200 . 3.800 2.915 2.628 3.235 . 0 0 "[ . 1 . 2]" 1
60 1 5 CYS HB3 1 10 LYS H 3.100 . 3.700 2.485 2.043 2.711 . 0 0 "[ . 1 . 2]" 1
61 1 5 CYS HB3 1 18 LEU QD 3.800 . 4.600 3.813 3.097 4.279 . 0 0 "[ . 1 . 2]" 1
62 1 5 CYS HB3 1 21 HIS HD2 3.800 . 3.800 3.504 3.233 3.832 0.032 11 0 "[ . 1 . 2]" 1
63 1 5 CYS HB3 1 22 ILE MD 3.200 . 3.800 3.920 3.585 4.026 0.226 18 0 "[ . 1 . 2]" 1
64 1 6 GLU H 1 6 GLU HB2 . . 3.800 2.677 2.212 3.572 . 0 0 "[ . 1 . 2]" 1
65 1 6 GLU H 1 6 GLU HB3 3.900 . 4.700 2.983 2.450 3.605 . 0 0 "[ . 1 . 2]" 1
66 1 6 GLU H 1 6 GLU QG 4.000 . 4.200 2.922 1.904 4.049 . 0 0 "[ . 1 . 2]" 1
67 1 6 GLU H 1 7 ARG H 3.300 . 3.800 2.638 2.516 2.835 . 0 0 "[ . 1 . 2]" 1
68 1 6 GLU H 1 18 LEU QD 4.700 . 5.600 3.861 3.271 4.272 . 0 0 "[ . 1 . 2]" 1
69 1 6 GLU H 1 22 ILE MD 3.900 . 4.700 3.221 2.129 4.178 . 0 0 "[ . 1 . 2]" 1
70 1 6 GLU HA 1 6 GLU HG2 3.100 . 3.700 3.277 2.525 3.997 0.297 8 0 "[ . 1 . 2]" 1
71 1 6 GLU HA 1 6 GLU QG 3.600 . 4.300 2.759 2.387 3.327 . 0 0 "[ . 1 . 2]" 1
72 1 6 GLU HA 1 7 ARG H 3.600 . 3.600 3.403 3.284 3.492 . 0 0 "[ . 1 . 2]" 1
73 1 6 GLU HB2 1 7 ARG H . . 4.300 3.682 2.832 4.183 . 0 0 "[ . 1 . 2]" 1
74 1 6 GLU HB3 1 7 ARG H 4.300 . 5.200 3.669 2.908 4.507 . 0 0 "[ . 1 . 2]" 1
75 1 6 GLU QG 1 7 ARG H 3.600 . 4.300 3.888 2.330 4.322 0.022 20 0 "[ . 1 . 2]" 1
76 1 7 ARG H 1 7 ARG HA 2.900 . 3.500 2.853 2.804 2.892 . 0 0 "[ . 1 . 2]" 1
77 1 7 ARG H 1 7 ARG HB2 2.500 . 3.000 2.528 2.458 2.625 . 0 0 "[ . 1 . 2]" 1
78 1 7 ARG H 1 7 ARG HB3 . . 3.500 3.584 3.550 3.632 0.132 9 0 "[ . 1 . 2]" 1
79 1 7 ARG H 1 7 ARG HG2 . . 3.100 3.162 2.931 3.247 0.147 4 0 "[ . 1 . 2]" 1
80 1 7 ARG H 1 7 ARG HG3 2.600 . 3.100 2.216 1.998 2.468 . 0 0 "[ . 1 . 2]" 1
81 1 7 ARG H 1 8 CYS H 2.800 . 3.400 2.617 2.413 2.868 . 0 0 "[ . 1 . 2]" 1
82 1 7 ARG H 1 8 CYS HA 4.600 . 5.500 5.117 4.933 5.285 . 0 0 "[ . 1 . 2]" 1
83 1 7 ARG H 1 9 GLY H 3.500 . 4.000 3.655 3.385 3.830 . 0 0 "[ . 1 . 2]" 1
84 1 7 ARG H 1 22 ILE MD 3.800 . 4.600 3.585 2.948 4.300 . 0 0 "[ . 1 . 2]" 1
85 1 7 ARG HA 1 7 ARG HD2 4.600 . 5.500 4.694 4.595 4.884 . 0 0 "[ . 1 . 2]" 1
86 1 7 ARG HA 1 7 ARG HD3 4.400 . 5.300 4.315 3.944 4.708 . 0 0 "[ . 1 . 2]" 1
87 1 7 ARG HA 1 7 ARG HG2 . . 3.400 2.478 2.399 2.568 . 0 0 "[ . 1 . 2]" 1
88 1 7 ARG HA 1 7 ARG HG3 . . 3.600 3.267 3.126 3.397 . 0 0 "[ . 1 . 2]" 1
89 1 7 ARG HA 1 8 CYS H 3.200 . 3.800 3.618 3.575 3.659 . 0 0 "[ . 1 . 2]" 1
90 1 7 ARG HB2 1 7 ARG HD2 . . 3.700 3.030 2.530 3.782 0.082 15 0 "[ . 1 . 2]" 1
91 1 7 ARG HB2 1 7 ARG HD3 . . 3.700 3.034 2.530 3.358 . 0 0 "[ . 1 . 2]" 1
92 1 7 ARG HB2 1 8 CYS H 4.000 . 4.800 2.877 2.445 3.149 . 0 0 "[ . 1 . 2]" 1
93 1 7 ARG HB3 1 7 ARG HD2 4.100 . 4.100 3.165 2.748 3.706 . 0 0 "[ . 1 . 2]" 1
94 1 7 ARG HB3 1 7 ARG HD3 3.200 . 3.800 2.628 2.296 3.103 . 0 0 "[ . 1 . 2]" 1
95 1 7 ARG HB3 1 8 CYS H 3.800 . 4.600 3.947 3.596 4.145 . 0 0 "[ . 1 . 2]" 1
96 1 7 ARG HG2 1 8 CYS H 4.200 . 5.000 4.994 4.866 5.064 0.064 6 0 "[ . 1 . 2]" 1
97 1 7 ARG HG3 1 8 CYS H 4.300 . 5.200 4.332 4.156 4.495 . 0 0 "[ . 1 . 2]" 1
98 1 8 CYS H 1 8 CYS HB2 3.300 . 4.000 3.934 3.829 3.981 . 0 0 "[ . 1 . 2]" 1
99 1 8 CYS H 1 8 CYS HB3 3.100 . 3.700 3.145 2.958 3.240 . 0 0 "[ . 1 . 2]" 1
100 1 8 CYS H 1 9 GLY H 2.400 . 2.900 1.919 1.828 2.080 . 0 0 "[ . 1 . 2]" 1
101 1 8 CYS H 1 10 LYS H 3.400 . 3.500 3.561 3.469 3.617 0.117 16 0 "[ . 1 . 2]" 1
102 1 8 CYS HA 1 8 CYS HB3 3.000 . 3.400 2.500 2.467 2.532 . 0 0 "[ . 1 . 2]" 1
103 1 8 CYS HA 1 9 GLY H 3.600 . 4.300 3.278 3.141 3.421 . 0 0 "[ . 1 . 2]" 1
104 1 8 CYS HB2 1 9 GLY H 3.700 . 4.400 4.404 4.222 4.473 0.073 2 0 "[ . 1 . 2]" 1
105 1 8 CYS HB2 1 25 HIS HE1 3.300 . 3.700 3.588 3.287 3.886 0.186 19 0 "[ . 1 . 2]" 1
106 1 8 CYS HB3 1 25 HIS HE1 3.000 . 3.600 2.220 1.778 2.790 0.022 15 0 "[ . 1 . 2]" 1
107 1 9 GLY H 1 9 GLY HA2 3.000 . 3.400 2.342 2.295 2.389 . 0 0 "[ . 1 . 2]" 1
108 1 9 GLY H 1 9 GLY HA3 2.800 . 3.100 2.911 2.866 2.943 . 0 0 "[ . 1 . 2]" 1
109 1 9 GLY H 1 10 LYS H 3.200 . 3.800 2.660 2.358 2.868 . 0 0 "[ . 1 . 2]" 1
110 1 9 GLY HA2 1 10 LYS H 3.600 . 4.300 3.360 3.169 3.482 . 0 0 "[ . 1 . 2]" 1
111 1 9 GLY HA3 1 10 LYS H 3.700 . 4.400 3.240 3.084 3.433 . 0 0 "[ . 1 . 2]" 1
112 1 10 LYS H 1 10 LYS HA 2.500 . 3.000 2.892 2.834 2.928 . 0 0 "[ . 1 . 2]" 1
113 1 10 LYS H 1 10 LYS HB2 3.200 . 3.200 2.469 2.337 2.618 . 0 0 "[ . 1 . 2]" 1
114 1 10 LYS H 1 10 LYS HB3 3.300 . 4.000 3.631 3.573 3.712 . 0 0 "[ . 1 . 2]" 1
115 1 10 LYS H 1 10 LYS QD 2.800 . 3.400 3.454 3.100 3.584 0.184 19 0 "[ . 1 . 2]" 1
116 1 10 LYS H 1 10 LYS HG2 . . 3.200 3.214 2.456 3.867 0.667 5 6 "[ *- +* 1 *. * 2]" 1
117 1 10 LYS H 1 10 LYS HG3 3.800 . 4.600 3.092 2.239 4.131 . 0 0 "[ . 1 . 2]" 1
118 1 10 LYS H 1 11 ARG H 4.100 . 4.600 4.547 4.456 4.611 0.011 11 0 "[ . 1 . 2]" 1
119 1 10 LYS HA 1 10 LYS HG2 3.700 . 4.400 2.899 2.604 3.304 . 0 0 "[ . 1 . 2]" 1
120 1 10 LYS HA 1 10 LYS HG3 3.700 . 4.400 3.222 2.713 3.733 . 0 0 "[ . 1 . 2]" 1
121 1 10 LYS HA 1 11 ARG H 2.600 . 3.000 2.183 2.103 2.284 . 0 0 "[ . 1 . 2]" 1
122 1 10 LYS HA 1 11 ARG HB2 4.700 . 5.600 5.100 4.366 5.639 0.039 6 0 "[ . 1 . 2]" 1
123 1 10 LYS HE2 1 10 LYS HG2 3.600 . 4.300 3.254 2.460 3.735 . 0 0 "[ . 1 . 2]" 1
124 1 10 LYS HE2 1 10 LYS HG3 3.000 . 3.600 3.158 2.456 4.230 0.630 16 3 "[ . * 1 .+ -2]" 1
125 1 10 LYS HE3 1 10 LYS HG3 3.000 . 3.600 3.267 2.516 3.769 0.169 7 0 "[ . 1 . 2]" 1
126 1 10 LYS HG2 1 11 ARG H 4.200 . 5.000 4.678 4.124 5.107 0.107 15 0 "[ . 1 . 2]" 1
127 1 10 LYS HG3 1 11 ARG H 4.100 . 4.900 4.939 4.726 5.014 0.114 12 0 "[ . 1 . 2]" 1
128 1 11 ARG H 1 11 ARG HB2 2.900 . 3.500 3.155 2.322 3.693 0.193 20 0 "[ . 1 . 2]" 1
129 1 11 ARG H 1 11 ARG HB3 . . 3.100 3.283 2.882 3.623 0.523 15 3 "[ * -. 1 + 2]" 1
130 1 11 ARG H 1 11 ARG HD2 4.000 . 4.800 4.583 4.118 4.904 0.104 18 0 "[ . 1 . 2]" 1
131 1 11 ARG H 1 11 ARG HD3 3.900 . 4.700 4.569 4.173 4.934 0.234 4 0 "[ . 1 . 2]" 1
132 1 11 ARG H 1 11 ARG QG . . 3.100 2.156 1.838 2.479 . 0 0 "[ . 1 . 2]" 1
133 1 11 ARG H 1 12 PHE H 4.200 . 4.900 4.490 4.442 4.559 . 0 0 "[ . 1 . 2]" 1
134 1 11 ARG HA 1 11 ARG HB2 3.000 . 3.600 2.701 2.466 3.014 . 0 0 "[ . 1 . 2]" 1
135 1 11 ARG HA 1 11 ARG HD3 4.300 . 5.200 4.686 4.233 5.496 0.296 20 0 "[ . 1 . 2]" 1
136 1 11 ARG HA 1 11 ARG QG 3.100 . 3.600 2.916 2.311 3.321 . 0 0 "[ . 1 . 2]" 1
137 1 11 ARG HA 1 12 PHE H 3.000 . 3.200 2.362 2.211 2.454 . 0 0 "[ . 1 . 2]" 1
138 1 11 ARG HA 1 12 PHE QD 3.800 . 4.600 3.608 2.961 4.040 . 0 0 "[ . 1 . 2]" 1
139 1 11 ARG HB2 1 11 ARG HD3 3.600 . 4.300 3.052 2.456 3.755 . 0 0 "[ . 1 . 2]" 1
140 1 11 ARG HB2 1 11 ARG QG 2.400 . 2.900 2.324 2.258 2.396 . 0 0 "[ . 1 . 2]" 1
141 1 11 ARG HB2 1 12 PHE H 3.100 . 3.700 2.811 2.182 3.752 0.052 8 0 "[ . 1 . 2]" 1
142 1 11 ARG HB3 1 11 ARG HD3 3.500 . 4.200 2.877 2.365 3.723 . 0 0 "[ . 1 . 2]" 1
143 1 11 ARG HB3 1 11 ARG QG 2.100 . 2.500 2.314 2.250 2.360 . 0 0 "[ . 1 . 2]" 1
144 1 11 ARG HB3 1 12 PHE H . . 3.700 3.118 2.189 3.700 0.000 6 0 "[ . 1 . 2]" 1
145 1 11 ARG QG 1 12 PHE H . . 3.700 3.645 3.574 3.771 0.071 4 0 "[ . 1 . 2]" 1
146 1 12 PHE H 1 12 PHE HB2 3.900 . 4.700 2.744 2.661 2.841 . 0 0 "[ . 1 . 2]" 1
147 1 12 PHE H 1 12 PHE QD 3.100 . 3.700 3.613 3.289 3.755 0.055 11 0 "[ . 1 . 2]" 1
148 1 12 PHE H 1 13 VAL H 3.400 . 4.100 4.262 4.207 4.324 0.224 15 0 "[ . 1 . 2]" 1
149 1 12 PHE H 1 18 LEU HB2 3.700 . 4.400 4.074 3.293 4.471 0.071 8 0 "[ . 1 . 2]" 1
150 1 12 PHE HA 1 13 VAL H 2.600 . 3.100 2.217 2.099 2.516 . 0 0 "[ . 1 . 2]" 1
151 1 12 PHE HA 1 14 GLN H 3.100 . 3.700 3.914 3.867 3.984 0.284 18 0 "[ . 1 . 2]" 1
152 1 12 PHE HB2 1 13 VAL H . . 4.000 3.973 3.440 4.169 0.169 12 0 "[ . 1 . 2]" 1
153 1 12 PHE HB2 1 14 GLN H 4.200 . 5.000 4.059 3.490 4.431 . 0 0 "[ . 1 . 2]" 1
154 1 12 PHE HB2 1 17 GLN HB3 4.200 . 5.000 4.426 3.333 4.972 . 0 0 "[ . 1 . 2]" 1
155 1 12 PHE HB2 1 18 LEU H 4.000 . 4.800 3.523 2.968 3.917 . 0 0 "[ . 1 . 2]" 1
156 1 12 PHE HB2 1 18 LEU HB2 3.900 . 4.400 2.252 1.793 2.548 0.007 2 0 "[ . 1 . 2]" 1
157 1 12 PHE HB2 1 18 LEU HB3 4.500 . 5.400 3.898 3.469 4.146 . 0 0 "[ . 1 . 2]" 1
158 1 12 PHE HB2 1 18 LEU QD 3.800 . 4.600 2.444 1.790 3.015 0.010 20 0 "[ . 1 . 2]" 1
159 1 12 PHE HB3 1 13 VAL H . . 3.500 2.734 2.088 3.029 . 0 0 "[ . 1 . 2]" 1
160 1 12 PHE HB3 1 14 GLN H . . 3.800 2.503 2.036 2.783 . 0 0 "[ . 1 . 2]" 1
161 1 12 PHE HB3 1 17 GLN HB2 3.900 . 4.700 3.173 2.432 4.718 0.018 19 0 "[ . 1 . 2]" 1
162 1 12 PHE HB3 1 17 GLN HB3 4.000 . 4.600 3.372 2.290 3.976 . 0 0 "[ . 1 . 2]" 1
163 1 12 PHE HB3 1 17 GLN QG 4.600 . 5.500 4.263 3.139 4.876 . 0 0 "[ . 1 . 2]" 1
164 1 12 PHE HB3 1 18 LEU H 3.600 . 4.300 3.373 3.141 3.780 . 0 0 "[ . 1 . 2]" 1
165 1 12 PHE HB3 1 18 LEU HB2 4.200 . 5.000 3.193 2.577 3.486 . 0 0 "[ . 1 . 2]" 1
166 1 12 PHE HB3 1 18 LEU QD 4.200 . 5.000 3.794 3.344 4.196 . 0 0 "[ . 1 . 2]" 1
167 1 12 PHE QD 1 13 VAL H 3.500 . 4.200 3.218 2.845 3.629 . 0 0 "[ . 1 . 2]" 1
168 1 12 PHE QD 1 14 GLN H 4.300 . 5.200 3.554 3.183 4.110 . 0 0 "[ . 1 . 2]" 1
169 1 12 PHE QD 1 17 GLN HB2 3.400 . 4.100 3.155 2.506 4.236 0.136 5 0 "[ . 1 . 2]" 1
170 1 12 PHE QD 1 17 GLN HB3 3.500 . 4.100 2.716 2.213 3.226 . 0 0 "[ . 1 . 2]" 1
171 1 12 PHE QD 1 17 GLN QG 3.300 . 4.000 3.382 2.212 4.133 0.133 20 0 "[ . 1 . 2]" 1
172 1 12 PHE QD 1 18 LEU HA 3.700 . 4.400 2.740 1.926 3.464 . 0 0 "[ . 1 . 2]" 1
173 1 12 PHE QD 1 18 LEU HB2 3.700 . 4.300 3.841 3.289 4.313 0.013 18 0 "[ . 1 . 2]" 1
174 1 12 PHE QD 1 18 LEU QD 3.200 . 3.700 2.487 1.589 3.323 0.211 4 0 "[ . 1 . 2]" 1
175 1 13 VAL H 1 13 VAL HB 2.700 . 3.200 2.394 2.170 2.849 . 0 0 "[ . 1 . 2]" 1
176 1 13 VAL H 1 13 VAL MG1 2.700 . 3.200 3.634 3.454 3.828 0.628 9 4 "[ - +1* .* 2]" 1
177 1 13 VAL H 1 13 VAL MG2 3.000 . 3.600 2.408 1.791 3.270 0.009 16 0 "[ . 1 . 2]" 1
178 1 13 VAL H 1 14 GLN H 3.000 . 3.400 2.273 1.744 2.551 0.056 13 0 "[ . 1 . 2]" 1
179 1 13 VAL H 1 14 GLN HB2 4.100 . 4.900 4.500 3.872 4.939 0.039 11 0 "[ . 1 . 2]" 1
180 1 13 VAL HA 1 13 VAL MG1 3.000 . 3.600 2.477 2.217 2.744 . 0 0 "[ . 1 . 2]" 1
181 1 13 VAL HA 1 13 VAL MG2 2.800 . 3.400 2.354 2.189 2.661 . 0 0 "[ . 1 . 2]" 1
182 1 13 VAL HA 1 14 GLN H 3.700 . 4.400 3.490 3.354 3.527 . 0 0 "[ . 1 . 2]" 1
183 1 13 VAL HB 1 14 GLN H 2.600 . 3.100 2.922 2.722 3.152 0.052 9 0 "[ . 1 . 2]" 1
184 1 13 VAL MG1 1 14 GLN H 3.300 . 4.000 3.512 3.046 4.028 0.028 9 0 "[ . 1 . 2]" 1
185 1 13 VAL MG1 1 14 GLN HG2 3.300 . 4.000 3.017 2.498 3.833 . 0 0 "[ . 1 . 2]" 1
186 1 13 VAL MG1 1 14 GLN HG3 3.300 . 4.000 3.732 2.261 4.238 0.238 5 0 "[ . 1 . 2]" 1
187 1 13 VAL MG2 1 14 GLN H 3.600 . 4.300 3.937 3.381 4.219 . 0 0 "[ . 1 . 2]" 1
188 1 14 GLN H 1 14 GLN HB2 3.100 . 3.700 2.466 2.333 2.664 . 0 0 "[ . 1 . 2]" 1
189 1 14 GLN H 1 14 GLN HB3 2.600 . 3.100 3.544 3.459 3.662 0.562 9 1 "[ . +1 . 2]" 1
190 1 14 GLN H 1 14 GLN HG2 2.700 . 3.200 2.894 1.983 3.489 0.289 17 0 "[ . 1 . 2]" 1
191 1 14 GLN H 1 14 GLN HG3 2.700 . 3.200 2.768 1.945 3.463 0.263 3 0 "[ . 1 . 2]" 1
192 1 14 GLN H 1 17 GLN H 3.700 . 4.000 4.265 4.200 4.363 0.363 17 0 "[ . 1 . 2]" 1
193 1 14 GLN H 1 17 GLN HB2 4.000 . 4.800 3.335 2.785 4.285 . 0 0 "[ . 1 . 2]" 1
194 1 14 GLN H 1 17 GLN HB3 4.000 . 4.800 4.180 3.077 4.843 0.043 17 0 "[ . 1 . 2]" 1
195 1 14 GLN H 1 17 GLN QG 3.700 . 4.400 4.141 3.639 4.435 0.035 11 0 "[ . 1 . 2]" 1
196 1 14 GLN HB2 1 17 GLN H 3.000 . 3.600 2.411 2.031 2.914 . 0 0 "[ . 1 . 2]" 1
197 1 14 GLN HB2 1 17 GLN HB2 4.200 . 5.000 2.003 1.716 2.300 0.084 9 0 "[ . 1 . 2]" 1
198 1 14 GLN HB2 1 17 GLN HB3 4.000 . 4.800 3.192 1.679 3.864 0.121 13 0 "[ . 1 . 2]" 1
199 1 14 GLN HB2 1 17 GLN QG 3.700 . 4.400 2.550 1.890 3.758 . 0 0 "[ . 1 . 2]" 1
200 1 14 GLN HB3 1 17 GLN H . . 3.400 2.904 2.525 3.436 0.036 12 0 "[ . 1 . 2]" 1
201 1 16 SER HA 1 16 SER QB 2.600 . 3.100 2.307 2.178 2.406 . 0 0 "[ . 1 . 2]" 1
202 1 16 SER HA 1 19 ALA H 3.700 . 4.400 3.705 3.420 3.913 . 0 0 "[ . 1 . 2]" 1
203 1 16 SER HA 1 20 ASN H 4.300 . 5.200 3.939 3.768 4.078 . 0 0 "[ . 1 . 2]" 1
204 1 16 SER QB 1 17 GLN H 3.400 . 4.100 2.852 2.484 3.456 . 0 0 "[ . 1 . 2]" 1
205 1 17 GLN H 1 17 GLN HB2 2.500 . 3.000 2.405 2.179 2.540 . 0 0 "[ . 1 . 2]" 1
206 1 17 GLN H 1 17 GLN HB3 3.300 . 3.700 3.346 2.554 3.621 . 0 0 "[ . 1 . 2]" 1
207 1 17 GLN H 1 17 GLN QG 3.500 . 4.200 2.920 2.273 4.066 . 0 0 "[ . 1 . 2]" 1
208 1 17 GLN H 1 20 ASN H 3.400 . 4.100 4.345 4.277 4.459 0.359 16 0 "[ . 1 . 2]" 1
209 1 17 GLN HA 1 17 GLN QG 3.600 . 4.300 2.712 2.315 2.966 . 0 0 "[ . 1 . 2]" 1
210 1 17 GLN HA 1 20 ASN H 3.100 . 3.700 3.130 2.876 3.482 . 0 0 "[ . 1 . 2]" 1
211 1 17 GLN HA 1 20 ASN QB 3.200 . 3.600 2.075 1.790 2.338 0.010 7 0 "[ . 1 . 2]" 1
212 1 17 GLN HA 1 21 HIS H 3.500 . 4.200 3.799 3.643 4.082 . 0 0 "[ . 1 . 2]" 1
213 1 18 LEU H 1 18 LEU HB2 3.500 . 3.500 2.542 2.286 2.748 . 0 0 "[ . 1 . 2]" 1
214 1 18 LEU H 1 18 LEU HB3 2.800 . 3.400 2.473 2.248 2.709 . 0 0 "[ . 1 . 2]" 1
215 1 18 LEU H 1 18 LEU QD 4.000 . 4.100 3.668 3.572 3.738 . 0 0 "[ . 1 . 2]" 1
216 1 18 LEU H 1 19 ALA H 2.900 . 3.500 2.692 2.482 2.852 . 0 0 "[ . 1 . 2]" 1
217 1 18 LEU H 1 20 ASN H . . 4.000 3.757 3.583 3.883 . 0 0 "[ . 1 . 2]" 1
218 1 18 LEU H 1 21 HIS H 4.000 . 4.800 4.395 4.308 4.568 . 0 0 "[ . 1 . 2]" 1
219 1 18 LEU HA 1 18 LEU QD . . 3.500 2.014 1.867 2.215 . 0 0 "[ . 1 . 2]" 1
220 1 18 LEU HA 1 19 ALA H . . 4.200 3.532 3.506 3.549 . 0 0 "[ . 1 . 2]" 1
221 1 18 LEU HA 1 20 ASN H 3.700 . 4.400 4.326 4.206 4.424 0.024 16 0 "[ . 1 . 2]" 1
222 1 18 LEU HA 1 21 HIS H . . 3.100 3.279 3.157 3.374 0.274 16 0 "[ . 1 . 2]" 1
223 1 18 LEU HA 1 22 ILE H 4.600 . 5.500 4.151 4.031 4.421 . 0 0 "[ . 1 . 2]" 1
224 1 18 LEU HA 1 22 ILE MD 4.100 . 4.900 4.498 3.110 4.915 0.015 20 0 "[ . 1 . 2]" 1
225 1 18 LEU HB2 1 19 ALA H . . 3.800 3.685 3.600 3.788 . 0 0 "[ . 1 . 2]" 1
226 1 18 LEU HB3 1 19 ALA H . . 3.400 2.355 2.103 2.650 . 0 0 "[ . 1 . 2]" 1
227 1 18 LEU HB3 1 19 ALA MB 3.600 . 4.300 3.869 3.776 3.952 . 0 0 "[ . 1 . 2]" 1
228 1 18 LEU QD 1 19 ALA H 3.100 . 3.700 3.398 2.876 3.534 . 0 0 "[ . 1 . 2]" 1
229 1 18 LEU QD 1 21 HIS HB2 3.500 . 4.200 3.791 3.120 4.211 0.011 6 0 "[ . 1 . 2]" 1
230 1 18 LEU QD 1 21 HIS HB3 3.500 . 4.200 2.757 2.367 3.012 . 0 0 "[ . 1 . 2]" 1
231 1 18 LEU QD 1 21 HIS HD2 2.900 . 3.500 3.213 2.757 3.580 0.080 16 0 "[ . 1 . 2]" 1
232 1 18 LEU QD 1 22 ILE H 4.500 . 5.400 3.586 3.189 3.997 . 0 0 "[ . 1 . 2]" 1
233 1 18 LEU QD 1 22 ILE HG13 3.300 . 4.000 2.810 2.245 4.054 0.054 16 0 "[ . 1 . 2]" 1
234 1 19 ALA H 1 19 ALA HA 3.000 . 3.100 2.814 2.759 2.887 . 0 0 "[ . 1 . 2]" 1
235 1 19 ALA H 1 19 ALA MB 2.500 . 3.000 2.254 2.240 2.286 . 0 0 "[ . 1 . 2]" 1
236 1 19 ALA H 1 20 ASN H 3.000 . 3.600 2.674 2.435 2.840 . 0 0 "[ . 1 . 2]" 1
237 1 19 ALA H 1 20 ASN QB 3.800 . 4.600 4.447 4.248 4.607 0.007 16 0 "[ . 1 . 2]" 1
238 1 19 ALA HA 1 19 ALA MB 2.400 . 2.900 2.136 2.131 2.139 . 0 0 "[ . 1 . 2]" 1
239 1 19 ALA HA 1 20 ASN H 3.100 . 3.700 3.547 3.505 3.569 . 0 0 "[ . 1 . 2]" 1
240 1 19 ALA HA 1 21 HIS H 3.600 . 4.300 4.223 3.984 4.341 0.041 6 0 "[ . 1 . 2]" 1
241 1 19 ALA HA 1 22 ILE H 3.200 . 3.800 3.121 2.633 3.493 . 0 0 "[ . 1 . 2]" 1
242 1 19 ALA HA 1 22 ILE HB 2.900 . 3.500 2.655 2.151 2.993 . 0 0 "[ . 1 . 2]" 1
243 1 19 ALA HA 1 22 ILE MD 2.900 . 3.500 3.633 3.431 3.814 0.314 5 0 "[ . 1 . 2]" 1
244 1 19 ALA HA 1 22 ILE MG 3.500 . 4.200 4.058 3.633 4.232 0.032 16 0 "[ . 1 . 2]" 1
245 1 19 ALA HA 1 23 ARG H 2.900 . 3.500 3.676 3.571 3.718 0.218 11 0 "[ . 1 . 2]" 1
246 1 19 ALA MB 1 20 ASN H 3.000 . 3.400 2.644 2.531 2.851 . 0 0 "[ . 1 . 2]" 1
247 1 19 ALA MB 1 20 ASN QB 3.700 . 4.400 4.049 3.884 4.415 0.015 4 0 "[ . 1 . 2]" 1
248 1 20 ASN H 1 20 ASN HA 2.900 . 3.500 2.819 2.797 2.856 . 0 0 "[ . 1 . 2]" 1
249 1 20 ASN H 1 20 ASN QB 2.500 . 3.000 2.276 2.245 2.413 . 0 0 "[ . 1 . 2]" 1
250 1 20 ASN H 1 22 ILE H 4.000 . 4.800 4.215 3.825 4.481 . 0 0 "[ . 1 . 2]" 1
251 1 20 ASN HA 1 21 HIS H 3.200 . 3.800 3.519 3.491 3.549 . 0 0 "[ . 1 . 2]" 1
252 1 20 ASN HA 1 23 ARG H 3.600 . 4.300 3.493 3.118 3.769 . 0 0 "[ . 1 . 2]" 1
253 1 20 ASN QB 1 20 ASN HD21 2.900 . 3.500 2.292 2.121 2.762 . 0 0 "[ . 1 . 2]" 1
254 1 20 ASN QB 1 21 HIS H 2.700 . 3.200 2.491 2.403 2.594 . 0 0 "[ . 1 . 2]" 1
255 1 21 HIS H 1 21 HIS HA 2.900 . 3.500 2.795 2.765 2.825 . 0 0 "[ . 1 . 2]" 1
256 1 21 HIS H 1 21 HIS HB2 2.900 . 3.100 2.528 2.419 2.659 . 0 0 "[ . 1 . 2]" 1
257 1 21 HIS H 1 21 HIS HB3 3.000 . 3.100 2.364 2.260 2.450 . 0 0 "[ . 1 . 2]" 1
258 1 21 HIS H 1 21 HIS HD2 4.400 . 5.300 4.894 4.716 5.016 . 0 0 "[ . 1 . 2]" 1
259 1 21 HIS H 1 22 ILE H 3.000 . 3.600 2.767 2.627 2.892 . 0 0 "[ . 1 . 2]" 1
260 1 21 HIS HA 1 22 ILE H 3.600 . 4.300 3.554 3.536 3.583 . 0 0 "[ . 1 . 2]" 1
261 1 21 HIS HA 1 24 HIS H 3.800 . 4.600 3.805 3.345 4.099 . 0 0 "[ . 1 . 2]" 1
262 1 21 HIS HB2 1 21 HIS HD2 3.400 . 3.700 3.836 3.774 3.920 0.220 11 0 "[ . 1 . 2]" 1
263 1 21 HIS HB2 1 22 ILE H 3.400 . 4.100 3.822 3.730 3.961 . 0 0 "[ . 1 . 2]" 1
264 1 21 HIS HB3 1 21 HIS HD2 3.500 . 4.200 2.730 2.666 2.853 . 0 0 "[ . 1 . 2]" 1
265 1 21 HIS HB3 1 22 ILE H 3.100 . 3.700 2.428 2.266 2.627 . 0 0 "[ . 1 . 2]" 1
266 1 21 HIS HD2 1 22 ILE H 4.300 . 5.000 3.405 3.134 3.592 . 0 0 "[ . 1 . 2]" 1
267 1 21 HIS HD2 1 22 ILE HA 4.000 . 4.800 3.260 2.918 3.509 . 0 0 "[ . 1 . 2]" 1
268 1 21 HIS HD2 1 22 ILE HB 4.700 . 5.600 4.650 4.296 5.261 . 0 0 "[ . 1 . 2]" 1
269 1 21 HIS HD2 1 22 ILE MD 4.000 . 4.800 2.859 1.748 3.541 0.052 16 0 "[ . 1 . 2]" 1
270 1 21 HIS HD2 1 22 ILE HG12 4.100 . 4.900 2.831 2.224 4.099 . 0 0 "[ . 1 . 2]" 1
271 1 21 HIS HD2 1 22 ILE HG13 3.800 . 4.600 2.946 2.108 4.618 0.018 8 0 "[ . 1 . 2]" 1
272 1 21 HIS HD2 1 22 ILE MG 3.700 . 4.400 4.418 4.248 4.658 0.258 16 0 "[ . 1 . 2]" 1
273 1 21 HIS HD2 1 25 HIS HD2 3.600 . 4.300 3.647 2.991 4.309 0.009 18 0 "[ . 1 . 2]" 1
274 1 22 ILE H 1 22 ILE HB 2.900 . 3.500 2.442 2.267 2.729 . 0 0 "[ . 1 . 2]" 1
275 1 22 ILE H 1 22 ILE MD 3.000 . 3.600 3.305 1.937 3.695 0.095 19 0 "[ . 1 . 2]" 1
276 1 22 ILE H 1 22 ILE HG12 3.600 . 3.800 3.101 1.811 3.934 0.134 11 0 "[ . 1 . 2]" 1
277 1 22 ILE H 1 22 ILE HG13 3.400 . 3.700 2.700 2.093 3.613 . 0 0 "[ . 1 . 2]" 1
278 1 22 ILE H 1 22 ILE MG 3.000 . 3.600 3.724 3.665 3.753 0.153 10 0 "[ . 1 . 2]" 1
279 1 22 ILE H 1 23 ARG H 3.000 . 3.600 2.588 2.483 2.709 . 0 0 "[ . 1 . 2]" 1
280 1 22 ILE HA 1 22 ILE MD . . 3.600 3.203 1.958 3.725 0.125 9 0 "[ . 1 . 2]" 1
281 1 22 ILE HA 1 22 ILE HG12 3.600 . 4.000 2.669 2.310 3.577 . 0 0 "[ . 1 . 2]" 1
282 1 22 ILE HA 1 22 ILE HG13 3.800 . 4.100 3.097 2.216 3.860 . 0 0 "[ . 1 . 2]" 1
283 1 22 ILE HA 1 22 ILE MG 3.000 . 3.600 2.421 2.270 2.591 . 0 0 "[ . 1 . 2]" 1
284 1 22 ILE HA 1 23 ARG H 3.700 . 4.400 3.548 3.514 3.582 . 0 0 "[ . 1 . 2]" 1
285 1 22 ILE HA 1 25 HIS H 4.000 . 4.800 3.356 3.058 3.768 . 0 0 "[ . 1 . 2]" 1
286 1 22 ILE HA 1 25 HIS HB2 3.800 . 4.400 2.692 2.499 2.967 . 0 0 "[ . 1 . 2]" 1
287 1 22 ILE HA 1 25 HIS HB3 3.400 . 4.100 4.281 4.147 4.505 0.405 10 0 "[ . 1 . 2]" 1
288 1 22 ILE HA 1 25 HIS HD2 3.200 . 3.800 2.267 1.827 2.799 . 0 0 "[ . 1 . 2]" 1
289 1 22 ILE HB 1 22 ILE MD 3.000 . 3.200 2.663 2.368 3.232 0.032 8 0 "[ . 1 . 2]" 1
290 1 22 ILE HB 1 22 ILE HG13 2.500 . 3.000 2.494 2.369 3.026 0.026 16 0 "[ . 1 . 2]" 1
291 1 22 ILE HB 1 23 ARG H 3.500 . 4.200 2.894 2.568 3.106 . 0 0 "[ . 1 . 2]" 1
292 1 22 ILE HB 1 25 HIS HD2 4.900 . 5.900 4.947 4.424 5.391 . 0 0 "[ . 1 . 2]" 1
293 1 22 ILE MD 1 25 HIS HB3 3.800 . 4.600 3.684 3.402 3.946 . 0 0 "[ . 1 . 2]" 1
294 1 22 ILE MD 1 25 HIS HD2 3.600 . 4.300 2.962 2.101 4.073 . 0 0 "[ . 1 . 2]" 1
295 1 22 ILE MD 1 25 HIS HB2 4.100 . 4.900 4.781 4.048 5.131 0.231 4 0 "[ . 1 . 2]" 1
296 1 22 ILE MD 1 25 HIS HD2 4.300 . 5.200 3.889 2.376 5.214 0.014 2 0 "[ . 1 . 2]" 1
297 1 22 ILE HG12 1 22 ILE MG 2.800 . 3.200 2.600 2.215 3.195 . 0 0 "[ . 1 . 2]" 1
298 1 22 ILE HG12 1 25 HIS HD2 3.800 . 4.600 3.797 2.251 5.140 0.540 11 1 "[ . 1+ . 2]" 1
299 1 22 ILE HG13 1 22 ILE MG 2.900 . 3.500 2.913 2.309 3.208 . 0 0 "[ . 1 . 2]" 1
300 1 22 ILE HG13 1 25 HIS HD2 4.200 . 5.000 4.453 3.418 4.942 . 0 0 "[ . 1 . 2]" 1
301 1 22 ILE MG 1 23 ARG H 3.600 . 4.300 3.575 3.238 3.766 . 0 0 "[ . 1 . 2]" 1
302 1 22 ILE MG 1 23 ARG HA 3.500 . 4.200 3.663 3.364 4.039 . 0 0 "[ . 1 . 2]" 1
303 1 22 ILE MG 1 25 HIS HD2 4.000 . 4.800 3.199 2.117 4.252 . 0 0 "[ . 1 . 2]" 1
304 1 23 ARG H 1 23 ARG HA 2.900 . 3.500 2.778 2.740 2.826 . 0 0 "[ . 1 . 2]" 1
305 1 23 ARG H 1 23 ARG HB2 2.600 . 3.100 2.250 2.086 3.427 0.327 6 0 "[ . 1 . 2]" 1
306 1 23 ARG H 1 23 ARG HB3 2.600 . 3.100 3.392 2.122 3.492 0.392 20 0 "[ . 1 . 2]" 1
307 1 23 ARG H 1 23 ARG QD 3.700 . 4.400 4.058 3.762 4.518 0.118 1 0 "[ . 1 . 2]" 1
308 1 23 ARG H 1 23 ARG HG2 . . 3.100 3.141 2.473 3.657 0.557 15 8 "[ **.* 1 *- +* *]" 1
309 1 23 ARG H 1 23 ARG HG3 . . 3.600 3.152 2.362 3.802 0.202 2 0 "[ . 1 . 2]" 1
310 1 23 ARG HA 1 23 ARG QD 3.200 . 3.800 3.040 1.797 3.943 0.143 18 0 "[ . 1 . 2]" 1
311 1 23 ARG HA 1 23 ARG HG2 3.700 . 4.400 2.566 2.148 4.244 . 0 0 "[ . 1 . 2]" 1
312 1 23 ARG HA 1 23 ARG HG3 3.600 . 4.300 3.323 2.841 3.660 . 0 0 "[ . 1 . 2]" 1
313 1 23 ARG HA 1 24 HIS H 3.400 . 4.100 3.448 3.283 3.550 . 0 0 "[ . 1 . 2]" 1
314 1 24 HIS H 1 24 HIS HA 2.900 . 3.500 2.905 2.867 2.946 . 0 0 "[ . 1 . 2]" 1
315 1 24 HIS H 1 24 HIS HB2 3.200 . 3.800 2.563 2.328 3.765 . 0 0 "[ . 1 . 2]" 1
316 1 24 HIS H 1 24 HIS HB3 3.100 . 3.700 3.036 2.481 3.713 0.013 15 0 "[ . 1 . 2]" 1
317 1 24 HIS HA 1 25 HIS H 2.900 . 3.500 3.218 2.935 3.344 . 0 0 "[ . 1 . 2]" 1
318 1 24 HIS HA 1 26 ASP H 3.300 . 4.000 3.540 2.737 4.065 0.065 16 0 "[ . 1 . 2]" 1
319 1 25 HIS H 1 25 HIS HB2 3.200 . 3.800 2.252 2.149 2.415 . 0 0 "[ . 1 . 2]" 1
320 1 25 HIS H 1 25 HIS HB3 3.600 . 3.600 3.491 3.409 3.618 0.018 9 0 "[ . 1 . 2]" 1
321 1 25 HIS H 1 25 HIS HD2 4.500 . 5.400 3.919 3.128 4.815 . 0 0 "[ . 1 . 2]" 1
322 1 25 HIS H 1 26 ASP H 3.900 . 4.700 2.723 2.102 3.738 . 0 0 "[ . 1 . 2]" 1
323 1 25 HIS HA 1 25 HIS HB3 3.000 . 3.600 2.687 2.594 2.753 . 0 0 "[ . 1 . 2]" 1
324 1 25 HIS HA 1 25 HIS HD2 4.500 . 5.400 4.205 3.399 4.674 . 0 0 "[ . 1 . 2]" 1
325 1 25 HIS HA 1 26 ASP H 2.700 . 3.200 2.992 2.381 3.436 0.236 7 0 "[ . 1 . 2]" 1
326 1 25 HIS HB2 1 25 HIS HD2 3.700 . 4.400 2.750 2.626 2.901 . 0 0 "[ . 1 . 2]" 1
327 1 25 HIS HB2 1 26 ASP H 3.900 . 4.700 3.880 2.905 4.595 . 0 0 "[ . 1 . 2]" 1
328 1 25 HIS HB3 1 25 HIS HD2 3.500 . 4.200 3.610 3.153 3.936 . 0 0 "[ . 1 . 2]" 1
329 1 25 HIS HB3 1 26 ASP H 3.800 . 4.600 4.062 3.352 4.327 . 0 0 "[ . 1 . 2]" 1
330 1 26 ASP H 1 26 ASP HB2 3.100 . 3.700 2.897 2.365 3.842 0.142 12 0 "[ . 1 . 2]" 1
331 1 26 ASP H 1 26 ASP HB3 . . 3.600 2.841 2.380 3.681 0.081 4 0 "[ . 1 . 2]" 1
stop_
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