NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
498075 |
2rqz   |
11006 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2rqz
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 413
_Distance_constraint_stats_list.Viol_count 614
_Distance_constraint_stats_list.Viol_total 677.456
_Distance_constraint_stats_list.Viol_max 0.712
_Distance_constraint_stats_list.Viol_rms 0.0262
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0041
_Distance_constraint_stats_list.Viol_average_violations_only 0.0552
_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 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 GLU 0.591 0.057 20 0 "[ . 1 . 2]"
1 5 CYS 2.112 0.111 9 0 "[ . 1 . 2]"
1 6 ILE 3.001 0.105 16 0 "[ . 1 . 2]"
1 7 SER 1.880 0.055 17 0 "[ . 1 . 2]"
1 8 ASN 3.763 0.081 11 0 "[ . 1 . 2]"
1 9 PRO 0.552 0.078 11 0 "[ . 1 . 2]"
1 10 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 GLN 0.518 0.062 14 0 "[ . 1 . 2]"
1 12 ASN 3.827 0.166 10 0 "[ . 1 . 2]"
1 13 ASP 0.008 0.008 7 0 "[ . 1 . 2]"
1 14 ALA 0.375 0.035 13 0 "[ . 1 . 2]"
1 15 THR 8.118 0.712 14 4 "[ -*. * 1 +. 2]"
1 16 CYS 0.042 0.032 10 0 "[ . 1 . 2]"
1 17 LEU 1.150 0.343 12 0 "[ . 1 . 2]"
1 18 ASP 0.228 0.062 15 0 "[ . 1 . 2]"
1 19 GLN 0.649 0.056 16 0 "[ . 1 . 2]"
1 20 ILE 1.769 0.110 19 0 "[ . 1 . 2]"
1 21 GLY 0.486 0.058 3 0 "[ . 1 . 2]"
1 22 GLU 0.064 0.028 7 0 "[ . 1 . 2]"
1 23 PHE 4.754 0.214 11 0 "[ . 1 . 2]"
1 24 GLN 1.108 0.343 12 0 "[ . 1 . 2]"
1 25 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 26 ILE 8.068 0.712 14 4 "[ -*. * 1 +. 2]"
1 27 CYS 0.476 0.080 14 0 "[ . 1 . 2]"
1 28 MET 0.008 0.004 11 0 "[ . 1 . 2]"
1 29 PRO 1.488 0.088 12 0 "[ . 1 . 2]"
1 30 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 31 TYR 0.670 0.041 11 0 "[ . 1 . 2]"
1 32 GLU 0.348 0.041 11 0 "[ . 1 . 2]"
1 33 GLY 0.065 0.029 7 0 "[ . 1 . 2]"
1 34 VAL 0.189 0.016 20 0 "[ . 1 . 2]"
1 35 TYR 0.480 0.089 2 0 "[ . 1 . 2]"
1 36 CYS 0.147 0.078 17 0 "[ . 1 . 2]"
1 37 GLU 0.555 0.029 14 0 "[ . 1 . 2]"
1 38 ILE 0.064 0.010 17 0 "[ . 1 . 2]"
2 1 FUC 0.050 0.017 2 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 1 ASP HA 1 2 VAL H 4.000 . 5.000 2.806 2.144 3.568 . 0 0 "[ . 1 . 2]" 1
2 1 2 VAL H 1 2 VAL HB 4.000 . 6.000 3.388 2.601 3.871 . 0 0 "[ . 1 . 2]" 1
3 1 2 VAL H 1 2 VAL QG 4.000 . 6.000 2.314 1.885 2.803 . 0 0 "[ . 1 . 2]" 1
4 1 2 VAL HA 1 2 VAL HB 3.000 . 3.500 2.758 2.439 3.019 . 0 0 "[ . 1 . 2]" 1
5 1 2 VAL HA 1 3 ASN H 2.400 . 2.600 2.254 2.148 2.411 . 0 0 "[ . 1 . 2]" 1
6 1 3 ASN HA 1 4 GLU H 4.000 . 6.000 2.549 2.141 3.570 . 0 0 "[ . 1 . 2]" 1
7 1 3 ASN QB 1 3 ASN HD22 3.000 . 3.500 3.212 3.210 3.215 . 0 0 "[ . 1 . 2]" 1
8 1 4 GLU H 1 4 GLU HB2 4.000 . 6.000 2.755 2.200 3.707 . 0 0 "[ . 1 . 2]" 1
9 1 4 GLU H 1 4 GLU HB3 4.000 . 6.000 3.587 2.847 3.904 . 0 0 "[ . 1 . 2]" 1
10 1 4 GLU HA 1 4 GLU HB2 3.000 . 3.500 2.905 2.633 3.024 . 0 0 "[ . 1 . 2]" 1
11 1 4 GLU HA 1 4 GLU HG2 4.000 . 6.000 3.036 2.170 3.852 . 0 0 "[ . 1 . 2]" 1
12 1 4 GLU HA 1 4 GLU HG3 4.000 . 6.000 3.152 2.096 4.216 . 0 0 "[ . 1 . 2]" 1
13 1 4 GLU HA 1 5 CYS H 3.000 . 3.500 3.489 2.910 3.557 0.057 20 0 "[ . 1 . 2]" 1
14 1 4 GLU HB2 1 23 PHE QD 4.000 . 6.000 3.677 2.160 5.230 . 0 0 "[ . 1 . 2]" 1
15 1 4 GLU HB3 1 4 GLU HG2 3.000 . 3.500 2.574 2.207 3.011 . 0 0 "[ . 1 . 2]" 1
16 1 4 GLU HB3 1 23 PHE QD 4.000 . 6.000 3.231 2.409 4.688 . 0 0 "[ . 1 . 2]" 1
17 1 4 GLU HG2 1 5 CYS H 4.000 . 6.000 4.336 2.030 5.278 . 0 0 "[ . 1 . 2]" 1
18 1 5 CYS H 1 5 CYS HB2 3.000 . 3.500 2.727 2.293 3.254 . 0 0 "[ . 1 . 2]" 1
19 1 5 CYS H 1 5 CYS HB3 4.000 . 5.000 3.018 2.562 3.599 . 0 0 "[ . 1 . 2]" 1
20 1 5 CYS H 1 6 ILE H 4.000 . 5.000 3.753 3.129 4.285 . 0 0 "[ . 1 . 2]" 1
21 1 5 CYS H 1 23 PHE HB2 4.000 . 5.000 4.615 3.704 5.017 0.017 19 0 "[ . 1 . 2]" 1
22 1 5 CYS H 1 23 PHE HB3 4.000 . 5.000 3.807 3.020 4.739 . 0 0 "[ . 1 . 2]" 1
23 1 5 CYS HA 1 5 CYS HB2 2.400 . 2.900 2.671 2.433 3.002 0.102 7 0 "[ . 1 . 2]" 1
24 1 5 CYS HA 1 5 CYS HB3 2.400 . 2.900 2.917 2.543 3.011 0.111 9 0 "[ . 1 . 2]" 1
25 1 5 CYS HA 1 6 ILE H 3.000 . 3.500 2.297 2.166 2.429 . 0 0 "[ . 1 . 2]" 1
26 1 5 CYS HA 1 9 PRO HD2 4.000 . 5.000 3.518 3.252 3.950 . 0 0 "[ . 1 . 2]" 1
27 1 5 CYS HA 1 9 PRO HD3 4.000 . 5.000 2.182 1.970 2.584 . 0 0 "[ . 1 . 2]" 1
28 1 5 CYS HB2 1 6 ILE H 4.000 . 6.000 4.617 4.471 4.673 . 0 0 "[ . 1 . 2]" 1
29 1 5 CYS HB2 1 16 CYS HB2 4.000 . 5.000 4.908 4.593 5.032 0.032 10 0 "[ . 1 . 2]" 1
30 1 5 CYS HB3 1 6 ILE H 4.000 . 6.000 4.303 3.750 4.486 . 0 0 "[ . 1 . 2]" 1
31 1 6 ILE H 1 6 ILE HA 3.000 . 3.500 2.935 2.916 2.944 . 0 0 "[ . 1 . 2]" 1
32 1 6 ILE H 1 6 ILE HB 2.400 . 2.900 2.659 2.454 2.821 . 0 0 "[ . 1 . 2]" 1
33 1 6 ILE H 1 6 ILE HG12 4.000 . 5.000 2.773 2.254 4.244 . 0 0 "[ . 1 . 2]" 1
34 1 6 ILE H 1 6 ILE HG13 4.000 . 5.000 3.889 3.725 4.131 . 0 0 "[ . 1 . 2]" 1
35 1 6 ILE H 1 6 ILE MG 4.000 . 5.000 3.848 3.771 3.928 . 0 0 "[ . 1 . 2]" 1
36 1 6 ILE H 1 7 SER H 3.000 . 3.500 2.555 2.395 2.786 . 0 0 "[ . 1 . 2]" 1
37 1 6 ILE HA 1 6 ILE HB 2.400 . 2.900 3.000 2.997 3.005 0.105 16 0 "[ . 1 . 2]" 1
38 1 6 ILE HA 1 6 ILE MD 3.000 . 3.500 2.292 1.968 2.857 . 0 0 "[ . 1 . 2]" 1
39 1 6 ILE HA 1 6 ILE HG12 4.000 . 5.000 3.273 3.148 3.649 . 0 0 "[ . 1 . 2]" 1
40 1 6 ILE HA 1 6 ILE HG13 4.000 . 5.000 3.514 2.407 3.803 . 0 0 "[ . 1 . 2]" 1
41 1 6 ILE HA 1 6 ILE MG 3.000 . 3.500 2.301 2.166 2.464 . 0 0 "[ . 1 . 2]" 1
42 1 6 ILE HA 1 7 SER H 3.000 . 3.500 3.550 3.538 3.555 0.055 17 0 "[ . 1 . 2]" 1
43 1 6 ILE HB 1 6 ILE HG12 3.000 . 3.500 2.467 2.441 2.492 . 0 0 "[ . 1 . 2]" 1
44 1 6 ILE HB 1 6 ILE MG 2.400 . 2.900 2.106 2.094 2.127 . 0 0 "[ . 1 . 2]" 1
45 1 6 ILE HG12 1 7 SER H 4.000 . 6.000 3.935 3.773 4.449 . 0 0 "[ . 1 . 2]" 1
46 1 6 ILE MG 1 7 SER H 4.000 . 5.000 3.005 2.387 3.226 . 0 0 "[ . 1 . 2]" 1
47 1 6 ILE MG 1 7 SER QB 4.000 . 5.000 3.020 2.363 3.368 . 0 0 "[ . 1 . 2]" 1
48 1 7 SER H 1 7 SER HA 2.400 . 2.900 2.934 2.914 2.938 0.038 11 0 "[ . 1 . 2]" 1
49 1 7 SER H 1 7 SER QB 2.400 . 2.600 2.419 2.314 2.483 . 0 0 "[ . 1 . 2]" 1
50 1 7 SER H 1 8 ASN H 3.000 . 3.500 3.256 3.158 3.405 . 0 0 "[ . 1 . 2]" 1
51 1 7 SER HA 1 7 SER QB 2.400 . 2.900 2.441 2.302 2.494 . 0 0 "[ . 1 . 2]" 1
52 1 7 SER HA 1 8 ASN H 2.400 . 2.600 2.610 2.594 2.641 0.041 7 0 "[ . 1 . 2]" 1
53 1 7 SER HA 1 8 ASN HB2 4.000 . 6.000 4.346 4.336 4.357 . 0 0 "[ . 1 . 2]" 1
54 1 7 SER QB 1 8 ASN H 4.000 . 5.000 3.982 3.957 4.019 . 0 0 "[ . 1 . 2]" 1
55 1 8 ASN H 1 8 ASN HA 2.400 . 2.900 2.276 2.272 2.286 . 0 0 "[ . 1 . 2]" 1
56 1 8 ASN H 1 8 ASN HB2 3.000 . 3.500 3.098 2.989 3.142 . 0 0 "[ . 1 . 2]" 1
57 1 8 ASN H 1 8 ASN HB3 3.000 . 3.500 3.522 3.503 3.538 0.038 16 0 "[ . 1 . 2]" 1
58 1 8 ASN H 1 9 PRO HD2 4.000 . 5.000 3.605 3.367 4.053 . 0 0 "[ . 1 . 2]" 1
59 1 8 ASN H 1 9 PRO HD3 4.000 . 5.000 3.089 2.682 3.301 . 0 0 "[ . 1 . 2]" 1
60 1 8 ASN HA 1 8 ASN HB2 3.000 . 3.500 2.450 2.441 2.470 . 0 0 "[ . 1 . 2]" 1
61 1 8 ASN HA 1 8 ASN HB3 3.000 . 3.500 3.025 3.023 3.027 . 0 0 "[ . 1 . 2]" 1
62 1 8 ASN HA 1 9 PRO HD2 2.400 . 2.900 2.023 1.890 2.429 . 0 0 "[ . 1 . 2]" 1
63 1 8 ASN HA 1 9 PRO HD3 2.400 . 2.900 2.696 2.251 2.904 0.004 7 0 "[ . 1 . 2]" 1
64 1 8 ASN HB2 1 8 ASN HD21 3.000 . 3.500 2.517 2.512 2.522 . 0 0 "[ . 1 . 2]" 1
65 1 8 ASN HB2 1 8 ASN HD22 3.000 . 3.500 3.577 3.575 3.580 0.080 4 0 "[ . 1 . 2]" 1
66 1 8 ASN HB3 1 8 ASN HD21 3.000 . 3.500 2.514 2.507 2.520 . 0 0 "[ . 1 . 2]" 1
67 1 8 ASN HB3 1 8 ASN HD22 3.000 . 3.500 3.578 3.576 3.581 0.081 11 0 "[ . 1 . 2]" 1
68 1 9 PRO HA 1 9 PRO HB2 2.400 . 2.900 2.794 2.730 2.965 0.065 11 0 "[ . 1 . 2]" 1
69 1 9 PRO HA 1 9 PRO HB3 2.400 . 2.900 2.282 2.271 2.292 . 0 0 "[ . 1 . 2]" 1
70 1 9 PRO HA 1 9 PRO HG2 4.000 . 6.000 3.884 3.857 3.962 . 0 0 "[ . 1 . 2]" 1
71 1 9 PRO HA 1 10 CYS H 4.000 . 5.000 3.542 3.500 3.575 . 0 0 "[ . 1 . 2]" 1
72 1 9 PRO HB2 1 9 PRO HD2 4.000 . 5.000 3.831 2.976 4.047 . 0 0 "[ . 1 . 2]" 1
73 1 9 PRO HB2 1 9 PRO HD3 4.000 . 5.000 3.897 3.878 3.907 . 0 0 "[ . 1 . 2]" 1
74 1 9 PRO HB2 1 9 PRO HG3 2.400 . 2.900 2.737 2.667 2.978 0.078 11 0 "[ . 1 . 2]" 1
75 1 9 PRO HB2 1 35 TYR QD 4.000 . 6.000 2.663 1.983 3.298 . 0 0 "[ . 1 . 2]" 1
76 1 9 PRO HB2 1 35 TYR QE 4.000 . 6.000 2.234 1.977 2.942 . 0 0 "[ . 1 . 2]" 1
77 1 9 PRO HB3 1 9 PRO HD2 4.000 . 5.000 3.896 3.877 3.924 . 0 0 "[ . 1 . 2]" 1
78 1 9 PRO HB3 1 9 PRO HD3 4.000 . 5.000 3.192 2.969 4.040 . 0 0 "[ . 1 . 2]" 1
79 1 9 PRO HB3 1 9 PRO HG2 3.000 . 3.500 2.924 2.664 2.992 . 0 0 "[ . 1 . 2]" 1
80 1 9 PRO HB3 1 35 TYR QD 4.000 . 5.000 3.984 3.403 4.577 . 0 0 "[ . 1 . 2]" 1
81 1 9 PRO HB3 1 35 TYR QE 4.000 . 5.000 2.631 1.989 3.471 . 0 0 "[ . 1 . 2]" 1
82 1 9 PRO HD2 1 9 PRO HG2 3.000 . 3.500 2.309 2.302 2.313 . 0 0 "[ . 1 . 2]" 1
83 1 9 PRO HD2 1 9 PRO HG3 3.000 . 3.500 2.749 2.683 2.988 . 0 0 "[ . 1 . 2]" 1
84 1 9 PRO HD2 1 10 CYS H 3.000 . 3.500 2.877 2.602 3.126 . 0 0 "[ . 1 . 2]" 1
85 1 9 PRO HD3 1 9 PRO HG2 3.000 . 3.500 2.932 2.693 2.992 . 0 0 "[ . 1 . 2]" 1
86 1 9 PRO HD3 1 9 PRO HG3 3.000 . 3.500 2.312 2.300 2.318 . 0 0 "[ . 1 . 2]" 1
87 1 9 PRO HD3 1 10 CYS H 4.000 . 5.000 3.986 3.910 4.084 . 0 0 "[ . 1 . 2]" 1
88 1 9 PRO HG2 1 10 CYS H 4.000 . 6.000 2.677 1.984 4.173 . 0 0 "[ . 1 . 2]" 1
89 1 9 PRO HG2 1 23 PHE QD 4.000 . 6.000 3.949 3.254 4.793 . 0 0 "[ . 1 . 2]" 1
90 1 9 PRO HG2 1 35 TYR QE 4.000 . 6.000 4.042 3.681 5.036 . 0 0 "[ . 1 . 2]" 1
91 1 9 PRO HG3 1 23 PHE QE 4.000 . 6.000 5.325 4.662 5.640 . 0 0 "[ . 1 . 2]" 1
92 1 10 CYS H 1 10 CYS HA 3.000 . 3.500 2.792 2.746 2.844 . 0 0 "[ . 1 . 2]" 1
93 1 10 CYS H 1 10 CYS HB2 3.000 . 3.500 2.486 2.166 2.756 . 0 0 "[ . 1 . 2]" 1
94 1 10 CYS H 1 10 CYS HB3 4.000 . 5.000 3.555 3.480 3.590 . 0 0 "[ . 1 . 2]" 1
95 1 10 CYS HA 1 10 CYS HB2 3.000 . 3.500 3.000 2.955 3.021 . 0 0 "[ . 1 . 2]" 1
96 1 10 CYS HA 1 10 CYS HB3 3.000 . 3.500 2.513 2.352 2.709 . 0 0 "[ . 1 . 2]" 1
97 1 10 CYS HA 1 11 GLN H 3.000 . 3.500 2.362 2.162 2.566 . 0 0 "[ . 1 . 2]" 1
98 1 10 CYS HA 1 11 GLN QG 4.000 . 6.000 4.412 4.117 4.689 . 0 0 "[ . 1 . 2]" 1
99 1 10 CYS HA 1 14 ALA MB 4.000 . 6.000 4.104 3.935 4.362 . 0 0 "[ . 1 . 2]" 1
100 1 10 CYS HA 1 35 TYR QD 4.000 . 5.000 3.051 2.285 3.786 . 0 0 "[ . 1 . 2]" 1
101 1 10 CYS HB2 1 11 GLN H 4.000 . 6.000 3.741 3.245 4.328 . 0 0 "[ . 1 . 2]" 1
102 1 10 CYS HB2 1 14 ALA MB 3.000 . 3.500 2.597 2.359 2.742 . 0 0 "[ . 1 . 2]" 1
103 1 10 CYS HB3 1 11 GLN H 4.000 . 5.000 2.636 2.189 3.259 . 0 0 "[ . 1 . 2]" 1
104 1 10 CYS HB3 1 14 ALA H 4.000 . 6.000 2.795 2.514 3.022 . 0 0 "[ . 1 . 2]" 1
105 1 10 CYS HB3 1 14 ALA MB 3.000 . 3.500 2.064 1.881 2.367 . 0 0 "[ . 1 . 2]" 1
106 1 11 GLN H 1 11 GLN HB2 4.000 . 5.000 2.421 2.236 2.609 . 0 0 "[ . 1 . 2]" 1
107 1 11 GLN H 1 11 GLN HB3 3.000 . 3.500 3.488 3.331 3.562 0.062 14 0 "[ . 1 . 2]" 1
108 1 11 GLN H 1 11 GLN QG 4.000 . 5.000 3.565 3.077 3.829 . 0 0 "[ . 1 . 2]" 1
109 1 11 GLN H 1 35 TYR HB2 4.000 . 6.000 4.732 4.407 5.397 . 0 0 "[ . 1 . 2]" 1
110 1 11 GLN H 1 35 TYR QD 4.000 . 6.000 4.809 4.100 5.155 . 0 0 "[ . 1 . 2]" 1
111 1 11 GLN H 1 36 CYS HB2 4.000 . 6.000 3.766 2.436 4.855 . 0 0 "[ . 1 . 2]" 1
112 1 11 GLN HA 1 11 GLN HB3 3.000 . 3.500 2.738 2.641 2.821 . 0 0 "[ . 1 . 2]" 1
113 1 11 GLN HA 1 11 GLN QG 3.000 . 3.500 2.426 2.102 2.660 . 0 0 "[ . 1 . 2]" 1
114 1 11 GLN HA 1 12 ASN H 3.000 . 3.500 3.020 2.851 3.495 . 0 0 "[ . 1 . 2]" 1
115 1 11 GLN HB2 1 37 GLU HA 4.000 . 5.000 3.883 3.107 4.166 . 0 0 "[ . 1 . 2]" 1
116 1 11 GLN HB3 1 12 ASN H 4.000 . 5.000 4.126 3.257 4.339 . 0 0 "[ . 1 . 2]" 1
117 1 11 GLN HB3 1 12 ASN HD21 4.000 . 6.000 6.005 5.817 6.030 0.030 10 0 "[ . 1 . 2]" 1
118 1 11 GLN HB3 1 12 ASN HD22 4.000 . 6.000 5.629 5.368 5.889 . 0 0 "[ . 1 . 2]" 1
119 1 11 GLN HB3 1 37 GLU HA 4.000 . 5.000 3.733 3.474 4.156 . 0 0 "[ . 1 . 2]" 1
120 1 11 GLN QG 1 12 ASN H 4.000 . 6.000 4.777 4.514 4.921 . 0 0 "[ . 1 . 2]" 1
121 1 11 GLN QG 1 35 TYR HB2 4.000 . 5.000 4.497 4.334 4.544 . 0 0 "[ . 1 . 2]" 1
122 1 11 GLN QG 1 35 TYR HB3 4.000 . 6.000 3.868 3.559 4.182 . 0 0 "[ . 1 . 2]" 1
123 1 11 GLN QG 1 37 GLU HA 4.000 . 6.000 5.285 4.831 5.388 . 0 0 "[ . 1 . 2]" 1
124 1 12 ASN H 1 12 ASN HA 2.400 . 2.900 2.908 2.903 2.915 0.015 11 0 "[ . 1 . 2]" 1
125 1 12 ASN H 1 12 ASN HB2 3.000 . 3.500 2.667 2.192 2.769 . 0 0 "[ . 1 . 2]" 1
126 1 12 ASN H 1 12 ASN HB3 4.000 . 6.000 3.683 3.443 3.781 . 0 0 "[ . 1 . 2]" 1
127 1 12 ASN H 1 13 ASP H 4.000 . 6.000 2.037 1.867 2.647 . 0 0 "[ . 1 . 2]" 1
128 1 12 ASN HA 1 12 ASN HB2 3.000 . 3.500 2.963 2.912 2.990 . 0 0 "[ . 1 . 2]" 1
129 1 12 ASN HA 1 12 ASN HB3 3.000 . 3.500 2.688 2.631 2.778 . 0 0 "[ . 1 . 2]" 1
130 1 12 ASN HA 1 13 ASP H 3.000 . 3.500 3.106 3.057 3.160 . 0 0 "[ . 1 . 2]" 1
131 1 12 ASN HB2 1 12 ASN HD21 3.000 . 3.500 2.400 2.324 2.449 . 0 0 "[ . 1 . 2]" 1
132 1 12 ASN HB2 1 12 ASN HD22 3.000 . 3.500 3.532 3.502 3.551 0.051 4 0 "[ . 1 . 2]" 1
133 1 12 ASN HB3 1 12 ASN HD22 3.000 . 3.500 3.629 3.603 3.666 0.166 10 0 "[ . 1 . 2]" 1
134 1 12 ASN HD21 1 31 TYR QD 4.000 . 6.000 2.191 1.988 2.522 . 0 0 "[ . 1 . 2]" 1
135 1 12 ASN HD21 1 31 TYR QE 4.000 . 6.000 2.278 1.973 2.673 . 0 0 "[ . 1 . 2]" 1
136 1 12 ASN HD21 1 37 GLU HA 2.400 . 2.900 2.889 2.695 2.927 0.027 7 0 "[ . 1 . 2]" 1
137 1 12 ASN HD22 1 31 TYR QD 4.000 . 5.000 3.319 3.019 3.707 . 0 0 "[ . 1 . 2]" 1
138 1 12 ASN HD22 1 31 TYR QE 4.000 . 6.000 2.769 2.187 3.275 . 0 0 "[ . 1 . 2]" 1
139 1 12 ASN HD22 1 37 GLU HA 3.000 . 3.500 2.452 2.096 2.891 . 0 0 "[ . 1 . 2]" 1
140 1 13 ASP H 1 13 ASP HA 2.400 . 2.600 2.278 2.273 2.281 . 0 0 "[ . 1 . 2]" 1
141 1 13 ASP H 1 13 ASP HB2 4.000 . 6.000 3.177 3.137 3.247 . 0 0 "[ . 1 . 2]" 1
142 1 13 ASP H 1 13 ASP HB3 4.000 . 6.000 3.889 3.754 4.092 . 0 0 "[ . 1 . 2]" 1
143 1 13 ASP H 1 14 ALA H 2.400 . 2.900 2.658 2.526 2.833 . 0 0 "[ . 1 . 2]" 1
144 1 13 ASP H 1 14 ALA MB 4.000 . 5.000 4.003 3.965 4.100 . 0 0 "[ . 1 . 2]" 1
145 1 13 ASP HA 1 13 ASP HB2 2.400 . 2.900 2.688 2.568 2.908 0.008 7 0 "[ . 1 . 2]" 1
146 1 13 ASP HA 1 13 ASP HB3 3.000 . 3.500 2.961 2.792 3.016 . 0 0 "[ . 1 . 2]" 1
147 1 13 ASP HA 1 14 ALA H 2.400 . 2.900 2.601 2.457 2.741 . 0 0 "[ . 1 . 2]" 1
148 1 13 ASP HB2 1 14 ALA H 4.000 . 6.000 4.585 4.493 4.644 . 0 0 "[ . 1 . 2]" 1
149 1 13 ASP HB3 1 14 ALA H 4.000 . 6.000 4.301 4.232 4.386 . 0 0 "[ . 1 . 2]" 1
150 1 14 ALA H 1 14 ALA HA 2.400 . 2.900 2.919 2.904 2.935 0.035 13 0 "[ . 1 . 2]" 1
151 1 14 ALA H 1 14 ALA MB 2.400 . 2.900 2.167 2.095 2.266 . 0 0 "[ . 1 . 2]" 1
152 1 14 ALA H 1 15 THR H 4.000 . 5.000 4.510 4.424 4.565 . 0 0 "[ . 1 . 2]" 1
153 1 14 ALA HA 1 14 ALA MB 2.400 . 2.900 2.087 2.081 2.114 . 0 0 "[ . 1 . 2]" 1
154 1 14 ALA HA 1 15 THR H 2.400 . 2.900 2.520 2.417 2.643 . 0 0 "[ . 1 . 2]" 1
155 1 14 ALA HA 1 15 THR HB 4.000 . 5.000 4.812 4.711 4.928 . 0 0 "[ . 1 . 2]" 1
156 1 14 ALA MB 1 15 THR H 3.000 . 3.500 2.314 2.051 2.520 . 0 0 "[ . 1 . 2]" 1
157 1 14 ALA MB 1 25 CYS HA 4.000 . 6.000 3.809 3.256 4.407 . 0 0 "[ . 1 . 2]" 1
158 1 14 ALA MB 1 25 CYS HB2 4.000 . 6.000 4.523 4.059 4.915 . 0 0 "[ . 1 . 2]" 1
159 1 14 ALA MB 1 25 CYS HB3 4.000 . 5.000 3.979 3.138 4.191 . 0 0 "[ . 1 . 2]" 1
160 1 14 ALA MB 1 26 ILE H 4.000 . 6.000 3.139 2.419 3.902 . 0 0 "[ . 1 . 2]" 1
161 1 14 ALA MB 1 27 CYS HA 4.000 . 5.000 2.274 1.853 2.646 . 0 0 "[ . 1 . 2]" 1
162 1 14 ALA MB 1 36 CYS HB2 4.000 . 5.000 3.073 2.631 3.787 . 0 0 "[ . 1 . 2]" 1
163 1 14 ALA MB 1 36 CYS HB3 4.000 . 5.000 3.061 2.505 3.833 . 0 0 "[ . 1 . 2]" 1
164 1 14 ALA MB 2 1 FUC H5 4.000 . 6.000 3.699 3.290 4.063 . 0 0 "[ . 1 . 2]" 1
165 1 15 THR H 1 15 THR HB 2.400 . 2.900 2.456 2.398 2.533 . 0 0 "[ . 1 . 2]" 1
166 1 15 THR H 1 15 THR MG 4.000 . 5.000 3.779 3.754 3.819 . 0 0 "[ . 1 . 2]" 1
167 1 15 THR H 1 26 ILE H 4.000 . 6.000 3.233 2.757 3.694 . 0 0 "[ . 1 . 2]" 1
168 1 15 THR H 1 26 ILE HB 4.000 . 5.000 2.748 2.132 3.506 . 0 0 "[ . 1 . 2]" 1
169 1 15 THR H 1 26 ILE MG 4.000 . 6.000 4.010 3.605 4.368 . 0 0 "[ . 1 . 2]" 1
170 1 15 THR H 1 26 ILE O 1.800 . 2.300 2.324 1.832 2.467 0.167 12 0 "[ . 1 . 2]" 1
171 1 15 THR H 2 1 FUC H1 4.000 . 6.000 4.446 4.187 4.568 . 0 0 "[ . 1 . 2]" 1
172 1 15 THR H 2 1 FUC H5 3.000 . 3.500 2.227 1.984 2.764 . 0 0 "[ . 1 . 2]" 1
173 1 15 THR HA 1 16 CYS H 3.000 . 3.500 2.264 2.161 2.388 . 0 0 "[ . 1 . 2]" 1
174 1 15 THR HA 1 16 CYS HB2 4.000 . 6.000 4.322 4.029 4.504 . 0 0 "[ . 1 . 2]" 1
175 1 15 THR HA 1 16 CYS HB3 4.000 . 6.000 4.756 4.460 5.564 . 0 0 "[ . 1 . 2]" 1
176 1 15 THR HB 1 15 THR MG 2.400 . 2.900 2.106 2.072 2.119 . 0 0 "[ . 1 . 2]" 1
177 1 15 THR HB 1 26 ILE H 4.000 . 6.000 3.449 3.093 4.052 . 0 0 "[ . 1 . 2]" 1
178 1 15 THR HB 1 26 ILE HB 2.400 . 2.900 2.055 1.959 2.266 . 0 0 "[ . 1 . 2]" 1
179 1 15 THR HB 2 1 FUC H1 2.400 . 2.600 2.545 2.306 2.617 0.017 2 0 "[ . 1 . 2]" 1
180 1 15 THR MG 1 16 CYS H 3.000 . 3.500 2.195 1.889 2.663 . 0 0 "[ . 1 . 2]" 1
181 1 15 THR MG 1 17 LEU QB 4.000 . 6.000 3.781 3.287 4.206 . 0 0 "[ . 1 . 2]" 1
182 1 15 THR MG 1 26 ILE HB 4.000 . 5.000 3.517 3.108 3.714 . 0 0 "[ . 1 . 2]" 1
183 1 15 THR MG 1 26 ILE MD 4.000 2.600 6.000 2.305 1.888 2.872 0.712 14 4 "[ -*. * 1 +. 2]" 1
184 1 15 THR MG 2 1 FUC H1 2.400 . 2.900 2.012 1.948 2.163 . 0 0 "[ . 1 . 2]" 1
185 1 15 THR MG 2 1 FUC H2 4.000 . 6.000 3.995 3.783 4.147 . 0 0 "[ . 1 . 2]" 1
186 1 15 THR N 1 26 ILE O 2.800 2.400 3.300 3.222 2.720 3.323 0.023 14 0 "[ . 1 . 2]" 1
187 1 15 THR O 1 26 ILE H 1.800 . 2.300 1.808 1.659 2.073 . 0 0 "[ . 1 . 2]" 1
188 1 15 THR O 1 26 ILE N 2.800 2.400 3.300 2.718 2.596 2.988 . 0 0 "[ . 1 . 2]" 1
189 1 16 CYS H 1 16 CYS HB2 3.000 . 3.500 2.888 2.360 3.295 . 0 0 "[ . 1 . 2]" 1
190 1 16 CYS H 1 16 CYS HB3 3.000 . 3.500 2.782 2.517 3.496 . 0 0 "[ . 1 . 2]" 1
191 1 16 CYS HA 1 16 CYS HB2 3.000 . 3.500 2.550 2.444 2.951 . 0 0 "[ . 1 . 2]" 1
192 1 16 CYS HA 1 16 CYS HB3 3.000 . 3.500 2.990 2.722 3.027 . 0 0 "[ . 1 . 2]" 1
193 1 16 CYS HA 1 17 LEU H 2.400 . 2.900 2.201 2.139 2.388 . 0 0 "[ . 1 . 2]" 1
194 1 16 CYS HA 1 17 LEU QB 4.000 . 6.000 3.990 3.848 4.289 . 0 0 "[ . 1 . 2]" 1
195 1 16 CYS HA 1 25 CYS HA 4.000 . 5.000 2.617 2.011 3.234 . 0 0 "[ . 1 . 2]" 1
196 1 16 CYS HB2 1 17 LEU H 4.000 . 6.000 4.263 3.871 4.621 . 0 0 "[ . 1 . 2]" 1
197 1 16 CYS HB3 1 17 LEU H 4.000 . 6.000 3.991 3.119 4.484 . 0 0 "[ . 1 . 2]" 1
198 1 17 LEU H 1 17 LEU QB 2.400 . 2.900 2.469 2.042 2.678 . 0 0 "[ . 1 . 2]" 1
199 1 17 LEU H 1 17 LEU HG 4.000 . 6.000 4.487 3.080 5.062 . 0 0 "[ . 1 . 2]" 1
200 1 17 LEU H 1 24 GLN H 4.000 . 6.000 3.426 2.414 5.003 . 0 0 "[ . 1 . 2]" 1
201 1 17 LEU H 1 24 GLN O 1.800 . 2.300 2.156 1.670 2.643 0.343 12 0 "[ . 1 . 2]" 1
202 1 17 LEU H 1 25 CYS HA 4.000 . 6.000 3.868 3.145 4.422 . 0 0 "[ . 1 . 2]" 1
203 1 17 LEU HA 1 18 ASP H 3.000 . 3.500 2.394 2.140 3.542 0.042 11 0 "[ . 1 . 2]" 1
204 1 17 LEU QB 1 17 LEU MD1 3.000 . 3.500 2.146 1.978 2.290 . 0 0 "[ . 1 . 2]" 1
205 1 17 LEU QB 1 17 LEU HG 2.400 . 2.900 2.330 2.170 2.519 . 0 0 "[ . 1 . 2]" 1
206 1 17 LEU QB 1 18 ASP H 4.000 . 5.000 3.236 1.983 4.003 . 0 0 "[ . 1 . 2]" 1
207 1 17 LEU QB 1 19 GLN HG2 4.000 . 6.000 4.736 3.854 5.260 . 0 0 "[ . 1 . 2]" 1
208 1 17 LEU QB 1 24 GLN H 4.000 . 6.000 4.472 3.711 5.118 . 0 0 "[ . 1 . 2]" 1
209 1 17 LEU QB 1 24 GLN HB2 4.000 . 6.000 3.289 1.992 4.471 . 0 0 "[ . 1 . 2]" 1
210 1 17 LEU QB 1 24 GLN HB3 4.000 . 6.000 2.710 1.958 4.134 . 0 0 "[ . 1 . 2]" 1
211 1 17 LEU QB 1 26 ILE MD 4.000 . 6.000 2.952 1.813 3.771 . 0 0 "[ . 1 . 2]" 1
212 1 17 LEU HG 1 26 ILE MD 4.000 . 6.000 3.780 2.621 4.611 . 0 0 "[ . 1 . 2]" 1
213 1 17 LEU N 1 24 GLN O 2.800 2.400 3.300 3.004 2.589 3.308 0.008 3 0 "[ . 1 . 2]" 1
214 1 18 ASP H 1 18 ASP HB2 3.000 . 3.500 2.631 2.140 3.562 0.062 15 0 "[ . 1 . 2]" 1
215 1 18 ASP H 1 18 ASP HB3 3.000 . 3.500 3.028 2.564 3.530 0.030 8 0 "[ . 1 . 2]" 1
216 1 18 ASP H 1 19 GLN H 4.000 . 6.000 4.364 3.637 4.609 . 0 0 "[ . 1 . 2]" 1
217 1 18 ASP HA 1 18 ASP HB2 3.000 . 3.500 2.662 2.443 2.971 . 0 0 "[ . 1 . 2]" 1
218 1 18 ASP HA 1 18 ASP HB3 3.000 . 3.500 2.881 2.365 3.025 . 0 0 "[ . 1 . 2]" 1
219 1 18 ASP HA 1 19 GLN H 2.400 . 2.600 2.224 2.137 2.414 . 0 0 "[ . 1 . 2]" 1
220 1 18 ASP HA 1 23 PHE HA 4.000 . 5.000 4.194 3.087 5.000 . 0 0 "[ . 1 . 2]" 1
221 1 19 GLN H 1 19 GLN HG2 4.000 . 5.000 4.163 3.555 4.755 . 0 0 "[ . 1 . 2]" 1
222 1 19 GLN H 1 20 ILE H 4.000 . 6.000 2.980 1.985 4.485 . 0 0 "[ . 1 . 2]" 1
223 1 19 GLN H 1 23 PHE HA 4.000 . 6.000 4.711 3.260 5.613 . 0 0 "[ . 1 . 2]" 1
224 1 19 GLN HA 1 19 GLN HG2 3.000 . 3.500 2.396 2.053 3.510 0.010 10 0 "[ . 1 . 2]" 1
225 1 19 GLN HA 1 19 GLN HG3 3.000 . 3.500 3.147 2.185 3.556 0.056 16 0 "[ . 1 . 2]" 1
226 1 19 GLN HA 1 20 ILE H 3.000 . 3.500 3.237 2.378 3.556 0.056 20 0 "[ . 1 . 2]" 1
227 1 19 GLN QB 1 20 ILE H 4.000 . 6.000 2.326 1.945 2.970 . 0 0 "[ . 1 . 2]" 1
228 1 19 GLN HE22 1 19 GLN HG2 4.000 . 5.000 3.700 3.437 4.099 . 0 0 "[ . 1 . 2]" 1
229 1 20 ILE H 1 20 ILE HA 2.400 . 2.900 2.920 2.903 2.944 0.044 10 0 "[ . 1 . 2]" 1
230 1 20 ILE H 1 20 ILE HB 3.000 . 3.500 2.890 2.598 3.610 0.110 19 0 "[ . 1 . 2]" 1
231 1 20 ILE H 1 20 ILE HG12 4.000 . 5.000 3.510 1.993 4.524 . 0 0 "[ . 1 . 2]" 1
232 1 20 ILE H 1 20 ILE MG 4.000 . 5.000 3.713 2.765 3.975 . 0 0 "[ . 1 . 2]" 1
233 1 20 ILE HA 1 20 ILE HB 3.000 . 3.500 2.941 2.523 3.019 . 0 0 "[ . 1 . 2]" 1
234 1 20 ILE HA 1 20 ILE MG 3.000 . 3.500 2.270 2.041 2.371 . 0 0 "[ . 1 . 2]" 1
235 1 20 ILE HA 1 21 GLY H 3.000 . 3.500 2.912 2.173 3.558 0.058 3 0 "[ . 1 . 2]" 1
236 1 21 GLY H 1 21 GLY HA3 3.000 . 3.500 2.633 2.299 2.937 . 0 0 "[ . 1 . 2]" 1
237 1 21 GLY H 1 22 GLU H 3.000 . 3.500 2.531 1.833 3.503 0.003 16 0 "[ . 1 . 2]" 1
238 1 21 GLY H 1 22 GLU QG 4.000 . 6.000 3.995 2.539 5.387 . 0 0 "[ . 1 . 2]" 1
239 1 21 GLY HA2 1 22 GLU H 4.000 . 5.000 3.322 2.910 3.568 . 0 0 "[ . 1 . 2]" 1
240 1 22 GLU H 1 22 GLU HA 3.000 . 3.500 2.928 2.906 2.946 . 0 0 "[ . 1 . 2]" 1
241 1 22 GLU H 1 22 GLU HB2 4.000 . 6.000 3.017 2.328 3.811 . 0 0 "[ . 1 . 2]" 1
242 1 22 GLU H 1 22 GLU HB3 4.000 . 6.000 3.524 2.793 3.913 . 0 0 "[ . 1 . 2]" 1
243 1 22 GLU H 1 22 GLU QG 3.000 . 3.500 2.541 1.946 3.185 . 0 0 "[ . 1 . 2]" 1
244 1 22 GLU HA 1 22 GLU HB2 3.000 . 3.500 2.844 2.462 3.025 . 0 0 "[ . 1 . 2]" 1
245 1 22 GLU HA 1 22 GLU HB3 3.000 . 3.500 2.431 2.343 2.569 . 0 0 "[ . 1 . 2]" 1
246 1 22 GLU HA 1 23 PHE H 2.400 . 2.600 2.516 2.350 2.628 0.028 7 0 "[ . 1 . 2]" 1
247 1 22 GLU HA 1 23 PHE QD 4.000 . 6.000 3.785 3.483 4.238 . 0 0 "[ . 1 . 2]" 1
248 1 22 GLU HB2 1 23 PHE H 4.000 . 6.000 2.944 1.990 3.732 . 0 0 "[ . 1 . 2]" 1
249 1 22 GLU HB3 1 23 PHE H 3.000 . 3.500 2.713 2.064 3.512 0.012 7 0 "[ . 1 . 2]" 1
250 1 22 GLU QG 1 23 PHE H 4.000 . 5.000 3.876 3.085 4.367 . 0 0 "[ . 1 . 2]" 1
251 1 23 PHE H 1 23 PHE HA 2.400 . 2.900 2.918 2.905 2.936 0.036 4 0 "[ . 1 . 2]" 1
252 1 23 PHE H 1 23 PHE HB2 4.000 . 5.000 3.669 3.629 3.726 . 0 0 "[ . 1 . 2]" 1
253 1 23 PHE H 1 23 PHE HB3 3.000 . 3.500 2.827 2.724 2.982 . 0 0 "[ . 1 . 2]" 1
254 1 23 PHE H 1 23 PHE QD 3.000 . 3.500 2.337 2.082 2.824 . 0 0 "[ . 1 . 2]" 1
255 1 23 PHE H 1 24 GLN H 4.000 . 6.000 4.520 4.392 4.584 . 0 0 "[ . 1 . 2]" 1
256 1 23 PHE HA 1 23 PHE HB2 2.400 . 2.900 2.446 2.418 2.493 . 0 0 "[ . 1 . 2]" 1
257 1 23 PHE HA 1 23 PHE HB3 2.400 . 2.900 2.449 2.404 2.477 . 0 0 "[ . 1 . 2]" 1
258 1 23 PHE HA 1 23 PHE QD 3.000 . 3.500 3.710 3.688 3.714 0.214 11 0 "[ . 1 . 2]" 1
259 1 23 PHE HA 1 24 GLN H 2.400 . 2.900 2.225 2.145 2.395 . 0 0 "[ . 1 . 2]" 1
260 1 23 PHE QD 1 24 GLN H 4.000 . 5.000 3.835 3.342 4.290 . 0 0 "[ . 1 . 2]" 1
261 1 23 PHE QD 1 24 GLN HA 4.000 . 5.000 3.759 3.268 4.261 . 0 0 "[ . 1 . 2]" 1
262 1 23 PHE QD 1 35 TYR QE 4.000 . 5.000 3.487 3.007 4.549 . 0 0 "[ . 1 . 2]" 1
263 1 23 PHE QE 1 34 VAL MG1 4.000 . 6.000 3.704 2.788 4.402 . 0 0 "[ . 1 . 2]" 1
264 1 23 PHE QE 1 35 TYR QD 4.000 . 6.000 3.376 2.827 4.088 . 0 0 "[ . 1 . 2]" 1
265 1 23 PHE HZ 1 34 VAL MG1 4.000 . 6.000 3.505 2.481 4.103 . 0 0 "[ . 1 . 2]" 1
266 1 23 PHE HZ 1 35 TYR QE 3.000 . 3.500 3.025 1.976 3.589 0.089 2 0 "[ . 1 . 2]" 1
267 1 24 GLN H 1 24 GLN HB2 4.000 . 6.000 2.724 2.397 3.204 . 0 0 "[ . 1 . 2]" 1
268 1 24 GLN H 1 24 GLN HB3 4.000 . 5.000 3.126 2.589 3.778 . 0 0 "[ . 1 . 2]" 1
269 1 24 GLN HA 1 24 GLN HB2 3.000 . 3.500 2.731 2.454 3.021 . 0 0 "[ . 1 . 2]" 1
270 1 24 GLN HA 1 24 GLN HB3 3.000 . 3.500 2.855 2.379 3.024 . 0 0 "[ . 1 . 2]" 1
271 1 24 GLN HA 1 25 CYS H 3.000 . 3.500 2.213 2.139 2.324 . 0 0 "[ . 1 . 2]" 1
272 1 25 CYS H 1 25 CYS HB2 3.000 . 3.500 2.598 2.167 3.294 . 0 0 "[ . 1 . 2]" 1
273 1 25 CYS H 1 25 CYS HB3 4.000 . 5.000 2.832 2.466 3.428 . 0 0 "[ . 1 . 2]" 1
274 1 25 CYS HA 1 25 CYS HB3 3.000 . 3.500 2.963 2.731 3.027 . 0 0 "[ . 1 . 2]" 1
275 1 25 CYS HA 1 26 ILE H 2.400 . 2.900 2.148 2.139 2.161 . 0 0 "[ . 1 . 2]" 1
276 1 25 CYS HB3 1 26 ILE H 4.000 . 5.000 4.061 3.580 4.382 . 0 0 "[ . 1 . 2]" 1
277 1 26 ILE H 1 26 ILE HB 3.000 . 3.500 2.636 2.618 2.697 . 0 0 "[ . 1 . 2]" 1
278 1 26 ILE H 1 26 ILE MD 4.000 . 6.000 3.657 3.569 3.824 . 0 0 "[ . 1 . 2]" 1
279 1 26 ILE H 1 26 ILE HG12 4.000 . 5.000 3.434 3.334 3.567 . 0 0 "[ . 1 . 2]" 1
280 1 26 ILE H 1 26 ILE HG13 4.000 . 6.000 2.192 2.111 2.380 . 0 0 "[ . 1 . 2]" 1
281 1 26 ILE H 1 26 ILE MG 4.000 . 6.000 3.814 3.807 3.858 . 0 0 "[ . 1 . 2]" 1
282 1 26 ILE HA 1 26 ILE MD 4.000 . 6.000 3.877 3.837 3.902 . 0 0 "[ . 1 . 2]" 1
283 1 26 ILE HA 1 26 ILE HG12 4.000 . 5.000 2.644 2.578 2.692 . 0 0 "[ . 1 . 2]" 1
284 1 26 ILE HA 1 26 ILE HG13 4.000 . 5.000 3.140 3.080 3.199 . 0 0 "[ . 1 . 2]" 1
285 1 26 ILE HA 1 26 ILE MG 3.000 . 3.500 2.311 2.166 2.368 . 0 0 "[ . 1 . 2]" 1
286 1 26 ILE HA 1 27 CYS H 2.400 . 2.600 2.164 2.139 2.246 . 0 0 "[ . 1 . 2]" 1
287 1 26 ILE HA 1 27 CYS HB3 4.000 . 6.000 5.245 4.576 5.742 . 0 0 "[ . 1 . 2]" 1
288 1 26 ILE HB 1 26 ILE MD 3.000 . 3.500 2.386 2.277 2.498 . 0 0 "[ . 1 . 2]" 1
289 1 26 ILE HB 1 26 ILE HG12 3.000 . 3.500 3.026 3.023 3.028 . 0 0 "[ . 1 . 2]" 1
290 1 26 ILE HB 1 26 ILE HG13 3.000 . 3.500 2.482 2.450 2.512 . 0 0 "[ . 1 . 2]" 1
291 1 26 ILE MD 1 26 ILE MG 3.000 . 3.500 2.033 1.692 2.207 . 0 0 "[ . 1 . 2]" 1
292 1 26 ILE HG12 1 26 ILE MG 3.000 . 3.500 2.321 2.218 2.459 . 0 0 "[ . 1 . 2]" 1
293 1 26 ILE MG 1 27 CYS H 4.000 . 5.000 2.903 2.536 3.451 . 0 0 "[ . 1 . 2]" 1
294 1 27 CYS H 1 27 CYS HB2 4.000 . 5.000 2.561 2.119 3.732 . 0 0 "[ . 1 . 2]" 1
295 1 27 CYS H 1 27 CYS HB3 3.000 . 3.500 3.154 2.709 3.580 0.080 14 0 "[ . 1 . 2]" 1
296 1 27 CYS HA 1 27 CYS HB2 3.000 . 3.500 2.775 2.460 3.017 . 0 0 "[ . 1 . 2]" 1
297 1 27 CYS HA 1 27 CYS HB3 3.000 . 3.500 2.718 2.372 3.011 . 0 0 "[ . 1 . 2]" 1
298 1 27 CYS HA 1 28 MET H 3.000 . 3.500 2.503 2.373 2.657 . 0 0 "[ . 1 . 2]" 1
299 1 27 CYS HB2 1 28 MET H 4.000 . 5.000 3.449 1.951 4.004 . 0 0 "[ . 1 . 2]" 1
300 1 27 CYS HB2 1 31 TYR HB2 4.000 . 5.000 3.852 2.959 4.648 . 0 0 "[ . 1 . 2]" 1
301 1 27 CYS HB2 1 31 TYR HB3 4.000 . 5.000 4.303 3.565 4.855 . 0 0 "[ . 1 . 2]" 1
302 1 27 CYS HB2 1 31 TYR QD 4.000 . 6.000 4.880 2.653 5.546 . 0 0 "[ . 1 . 2]" 1
303 1 27 CYS HB2 1 36 CYS HB3 4.000 . 6.000 4.351 2.349 6.078 0.078 17 0 "[ . 1 . 2]" 1
304 1 27 CYS HB3 1 28 MET H 4.000 . 6.000 2.809 2.024 3.507 . 0 0 "[ . 1 . 2]" 1
305 1 27 CYS HB3 1 31 TYR HB2 4.000 . 5.000 2.886 1.989 4.996 . 0 0 "[ . 1 . 2]" 1
306 1 27 CYS HB3 1 31 TYR HB3 4.000 . 5.000 3.525 2.644 5.013 0.013 15 0 "[ . 1 . 2]" 1
307 1 28 MET H 1 28 MET HB2 4.000 . 5.000 2.079 2.054 2.130 . 0 0 "[ . 1 . 2]" 1
308 1 28 MET H 1 28 MET HB3 4.000 . 5.000 3.328 3.280 3.427 . 0 0 "[ . 1 . 2]" 1
309 1 28 MET H 1 28 MET HG2 4.000 . 5.000 4.003 3.839 4.113 . 0 0 "[ . 1 . 2]" 1
310 1 28 MET H 1 28 MET HG3 4.000 . 5.000 3.497 3.207 3.695 . 0 0 "[ . 1 . 2]" 1
311 1 28 MET H 1 31 TYR HB2 4.000 . 6.000 3.100 2.369 4.439 . 0 0 "[ . 1 . 2]" 1
312 1 28 MET H 1 31 TYR HB3 4.000 . 6.000 4.060 3.473 5.201 . 0 0 "[ . 1 . 2]" 1
313 1 28 MET H 1 31 TYR QD 4.000 . 6.000 3.628 3.154 3.989 . 0 0 "[ . 1 . 2]" 1
314 1 28 MET HA 1 28 MET HB3 3.000 . 3.500 2.813 2.774 2.853 . 0 0 "[ . 1 . 2]" 1
315 1 28 MET HA 1 28 MET HG3 4.000 . 6.000 2.990 2.897 3.141 . 0 0 "[ . 1 . 2]" 1
316 1 28 MET HA 1 29 PRO HB3 4.000 . 6.000 4.835 4.697 4.919 . 0 0 "[ . 1 . 2]" 1
317 1 28 MET HB2 1 28 MET HG2 3.000 . 3.500 2.951 2.917 2.970 . 0 0 "[ . 1 . 2]" 1
318 1 28 MET HB2 1 28 MET HG3 3.000 . 3.500 2.260 2.230 2.283 . 0 0 "[ . 1 . 2]" 1
319 1 28 MET HB2 1 29 PRO HD2 4.000 . 5.000 3.542 3.475 3.786 . 0 0 "[ . 1 . 2]" 1
320 1 28 MET HB2 1 29 PRO HD3 4.000 . 5.000 4.458 4.384 4.545 . 0 0 "[ . 1 . 2]" 1
321 1 28 MET HB2 1 31 TYR QD 4.000 . 5.000 3.103 2.795 3.680 . 0 0 "[ . 1 . 2]" 1
322 1 28 MET HB3 1 28 MET HG2 3.000 . 3.500 2.674 2.631 2.732 . 0 0 "[ . 1 . 2]" 1
323 1 28 MET HB3 1 28 MET HG3 3.000 . 3.500 2.948 2.916 2.968 . 0 0 "[ . 1 . 2]" 1
324 1 28 MET HB3 1 29 PRO HD2 4.000 . 5.000 2.070 1.990 2.404 . 0 0 "[ . 1 . 2]" 1
325 1 28 MET HB3 1 29 PRO HD3 3.000 . 3.500 3.381 3.298 3.504 0.004 11 0 "[ . 1 . 2]" 1
326 1 28 MET HB3 1 31 TYR QD 3.000 . 3.500 2.664 2.307 3.052 . 0 0 "[ . 1 . 2]" 1
327 1 28 MET HB3 1 31 TYR QE 4.000 . 6.000 2.746 2.301 3.319 . 0 0 "[ . 1 . 2]" 1
328 1 28 MET ME 1 28 MET HG2 3.000 . 3.500 2.083 1.995 2.218 . 0 0 "[ . 1 . 2]" 1
329 1 28 MET ME 1 29 PRO HD2 4.000 . 5.000 1.967 1.925 2.040 . 0 0 "[ . 1 . 2]" 1
330 1 28 MET ME 1 29 PRO HD3 3.000 . 3.500 2.608 2.445 2.753 . 0 0 "[ . 1 . 2]" 1
331 1 29 PRO HA 1 29 PRO HB2 2.400 . 2.600 2.674 2.656 2.688 0.088 12 0 "[ . 1 . 2]" 1
332 1 29 PRO HA 1 29 PRO HB3 3.000 . 3.500 2.306 2.297 2.319 . 0 0 "[ . 1 . 2]" 1
333 1 29 PRO HA 1 29 PRO HG2 4.000 . 5.000 3.846 3.840 3.864 . 0 0 "[ . 1 . 2]" 1
334 1 29 PRO HA 1 29 PRO HG3 4.000 . 5.000 4.040 4.030 4.045 . 0 0 "[ . 1 . 2]" 1
335 1 29 PRO HA 1 30 GLY H 2.400 . 2.900 2.350 2.157 2.604 . 0 0 "[ . 1 . 2]" 1
336 1 29 PRO HA 1 30 GLY HA3 4.000 . 5.000 4.421 4.374 4.501 . 0 0 "[ . 1 . 2]" 1
337 1 29 PRO HA 1 31 TYR H 4.000 . 5.000 4.160 3.514 4.727 . 0 0 "[ . 1 . 2]" 1
338 1 29 PRO HB2 1 29 PRO HG2 2.400 . 2.900 2.324 2.316 2.327 . 0 0 "[ . 1 . 2]" 1
339 1 29 PRO HB2 1 30 GLY H 4.000 . 5.000 4.068 3.310 4.343 . 0 0 "[ . 1 . 2]" 1
340 1 30 GLY H 1 30 GLY HA2 3.000 . 3.500 2.447 2.316 2.572 . 0 0 "[ . 1 . 2]" 1
341 1 30 GLY H 1 30 GLY HA3 3.000 . 3.500 2.941 2.880 2.957 . 0 0 "[ . 1 . 2]" 1
342 1 30 GLY H 1 31 TYR H 3.000 . 3.500 2.117 1.966 2.460 . 0 0 "[ . 1 . 2]" 1
343 1 30 GLY HA2 1 31 TYR H 4.000 . 5.000 2.885 2.611 3.066 . 0 0 "[ . 1 . 2]" 1
344 1 30 GLY HA3 1 31 TYR H 4.000 . 5.000 3.516 3.445 3.571 . 0 0 "[ . 1 . 2]" 1
345 1 31 TYR H 1 31 TYR HA 3.000 . 3.500 2.938 2.910 2.947 . 0 0 "[ . 1 . 2]" 1
346 1 31 TYR H 1 31 TYR HB2 3.000 . 3.500 2.322 2.219 2.403 . 0 0 "[ . 1 . 2]" 1
347 1 31 TYR H 1 31 TYR HB3 3.000 . 3.500 3.520 3.488 3.537 0.037 17 0 "[ . 1 . 2]" 1
348 1 31 TYR H 1 31 TYR QD 4.000 . 5.000 3.024 2.762 3.257 . 0 0 "[ . 1 . 2]" 1
349 1 31 TYR HA 1 31 TYR HB2 3.000 . 3.500 2.970 2.957 2.985 . 0 0 "[ . 1 . 2]" 1
350 1 31 TYR HA 1 31 TYR HB3 3.000 . 3.500 2.682 2.644 2.710 . 0 0 "[ . 1 . 2]" 1
351 1 31 TYR HA 1 31 TYR QD 3.000 . 3.500 2.647 2.330 2.993 . 0 0 "[ . 1 . 2]" 1
352 1 31 TYR HA 1 31 TYR QE 4.000 . 6.000 4.379 4.278 4.495 . 0 0 "[ . 1 . 2]" 1
353 1 31 TYR HA 1 32 GLU H 3.000 . 3.500 2.641 2.587 2.661 . 0 0 "[ . 1 . 2]" 1
354 1 31 TYR HB2 1 32 GLU H 3.000 . 3.500 3.511 3.501 3.541 0.041 11 0 "[ . 1 . 2]" 1
355 1 31 TYR HB3 1 32 GLU H 4.000 . 5.000 1.993 1.974 2.065 . 0 0 "[ . 1 . 2]" 1
356 1 31 TYR QD 1 32 GLU H 4.000 . 5.000 3.359 2.906 3.733 . 0 0 "[ . 1 . 2]" 1
357 1 31 TYR QD 1 36 CYS HA 4.000 . 6.000 3.955 3.340 4.457 . 0 0 "[ . 1 . 2]" 1
358 1 32 GLU H 1 32 GLU HB2 4.000 . 5.000 3.119 2.707 3.908 . 0 0 "[ . 1 . 2]" 1
359 1 32 GLU H 1 32 GLU HB3 4.000 . 5.000 3.684 3.321 3.926 . 0 0 "[ . 1 . 2]" 1
360 1 32 GLU H 1 38 ILE HB 4.000 . 5.000 4.324 2.626 5.010 0.010 17 0 "[ . 1 . 2]" 1
361 1 32 GLU HA 1 32 GLU HB2 3.000 . 3.500 2.845 2.488 3.025 . 0 0 "[ . 1 . 2]" 1
362 1 32 GLU HA 1 32 GLU HB3 3.000 . 3.500 2.535 2.339 2.917 . 0 0 "[ . 1 . 2]" 1
363 1 32 GLU HA 1 33 GLY H 2.400 . 2.900 2.618 2.521 2.798 . 0 0 "[ . 1 . 2]" 1
364 1 32 GLU HB2 1 33 GLY H 3.000 . 3.500 2.997 1.987 3.529 0.029 7 0 "[ . 1 . 2]" 1
365 1 32 GLU HB3 1 33 GLY H 3.000 . 3.500 2.471 1.975 3.502 0.002 8 0 "[ . 1 . 2]" 1
366 1 32 GLU QG 1 33 GLY H 4.000 . 5.000 3.460 2.023 4.063 . 0 0 "[ . 1 . 2]" 1
367 1 33 GLY H 1 33 GLY HA3 3.000 . 3.500 2.924 2.864 2.949 . 0 0 "[ . 1 . 2]" 1
368 1 33 GLY H 1 34 VAL H 4.000 . 6.000 4.449 4.374 4.564 . 0 0 "[ . 1 . 2]" 1
369 1 33 GLY HA2 1 36 CYS H 4.000 . 5.000 4.939 4.787 5.005 0.005 18 0 "[ . 1 . 2]" 1
370 1 33 GLY HA2 1 38 ILE MD 4.000 . 6.000 4.404 3.078 5.068 . 0 0 "[ . 1 . 2]" 1
371 1 33 GLY HA3 1 34 VAL H 2.400 . 2.900 2.639 2.438 2.750 . 0 0 "[ . 1 . 2]" 1
372 1 33 GLY HA3 1 34 VAL HA 4.000 . 6.000 4.551 4.510 4.573 . 0 0 "[ . 1 . 2]" 1
373 1 33 GLY HA3 1 38 ILE MD 4.000 . 6.000 4.029 2.602 4.752 . 0 0 "[ . 1 . 2]" 1
374 1 34 VAL H 1 34 VAL HA 2.400 . 2.900 2.909 2.908 2.916 0.016 20 0 "[ . 1 . 2]" 1
375 1 34 VAL H 1 34 VAL HB 2.400 . 2.900 2.609 2.592 2.623 . 0 0 "[ . 1 . 2]" 1
376 1 34 VAL H 1 34 VAL MG2 3.000 . 3.500 2.270 2.126 2.404 . 0 0 "[ . 1 . 2]" 1
377 1 34 VAL H 1 35 TYR H 3.000 . 3.500 2.363 2.242 2.463 . 0 0 "[ . 1 . 2]" 1
378 1 34 VAL HA 1 34 VAL HB 3.000 . 3.500 3.019 3.017 3.021 . 0 0 "[ . 1 . 2]" 1
379 1 34 VAL HA 1 35 TYR H 4.000 . 6.000 3.544 3.489 3.566 . 0 0 "[ . 1 . 2]" 1
380 1 34 VAL HB 1 35 TYR H 4.000 . 5.000 2.498 2.263 2.873 . 0 0 "[ . 1 . 2]" 1
381 1 34 VAL HB 1 35 TYR QD 4.000 . 6.000 3.572 2.693 4.216 . 0 0 "[ . 1 . 2]" 1
382 1 34 VAL HB 1 35 TYR QE 4.000 . 6.000 4.975 4.120 5.435 . 0 0 "[ . 1 . 2]" 1
383 1 34 VAL MG1 1 35 TYR QD 4.000 . 6.000 3.483 2.041 4.071 . 0 0 "[ . 1 . 2]" 1
384 1 34 VAL MG1 1 35 TYR QE 4.000 . 6.000 3.910 2.871 4.411 . 0 0 "[ . 1 . 2]" 1
385 1 35 TYR H 1 35 TYR HB2 4.000 . 5.000 2.304 2.245 2.449 . 0 0 "[ . 1 . 2]" 1
386 1 35 TYR H 1 35 TYR HB3 4.000 . 5.000 3.512 3.448 3.587 . 0 0 "[ . 1 . 2]" 1
387 1 35 TYR H 1 36 CYS H 2.400 . 2.900 2.747 2.455 2.832 . 0 0 "[ . 1 . 2]" 1
388 1 35 TYR H 1 36 CYS HA 4.000 . 6.000 4.697 4.406 4.803 . 0 0 "[ . 1 . 2]" 1
389 1 35 TYR HA 1 35 TYR HB2 3.000 . 3.500 2.970 2.945 2.995 . 0 0 "[ . 1 . 2]" 1
390 1 35 TYR HA 1 35 TYR HB3 3.000 . 3.500 2.688 2.636 2.729 . 0 0 "[ . 1 . 2]" 1
391 1 35 TYR HA 1 35 TYR QD 3.000 . 3.500 2.354 1.948 3.012 . 0 0 "[ . 1 . 2]" 1
392 1 35 TYR HB2 1 35 TYR QD 3.000 . 3.500 2.375 2.277 2.764 . 0 0 "[ . 1 . 2]" 1
393 1 35 TYR HB2 1 37 GLU HB3 4.000 . 6.000 4.290 3.239 4.874 . 0 0 "[ . 1 . 2]" 1
394 1 35 TYR HB3 1 35 TYR QD 3.000 . 3.500 2.587 2.286 2.751 . 0 0 "[ . 1 . 2]" 1
395 1 35 TYR HB3 1 37 GLU HB2 4.000 . 5.000 4.598 4.144 5.029 0.029 14 0 "[ . 1 . 2]" 1
396 1 35 TYR HB3 1 37 GLU HB3 4.000 . 5.000 4.588 3.292 5.027 0.027 18 0 "[ . 1 . 2]" 1
397 1 36 CYS H 1 36 CYS HA 2.400 . 2.600 2.278 2.269 2.284 . 0 0 "[ . 1 . 2]" 1
398 1 36 CYS H 1 36 CYS HB2 4.000 . 6.000 3.269 2.967 3.688 . 0 0 "[ . 1 . 2]" 1
399 1 36 CYS H 1 36 CYS HB3 4.000 . 5.000 3.883 3.527 4.075 . 0 0 "[ . 1 . 2]" 1
400 1 36 CYS HA 1 36 CYS HB3 3.000 . 3.500 2.720 2.367 3.026 . 0 0 "[ . 1 . 2]" 1
401 1 37 GLU HA 1 37 GLU HB2 3.000 . 3.500 2.417 2.391 2.487 . 0 0 "[ . 1 . 2]" 1
402 1 37 GLU HA 1 37 GLU HB3 3.000 . 3.500 2.892 2.495 3.025 . 0 0 "[ . 1 . 2]" 1
403 1 37 GLU HA 1 37 GLU HG2 4.000 . 5.000 3.662 2.614 4.081 . 0 0 "[ . 1 . 2]" 1
404 1 37 GLU HA 1 37 GLU HG3 4.000 . 5.000 3.204 2.474 4.047 . 0 0 "[ . 1 . 2]" 1
405 1 37 GLU HB2 1 37 GLU HG2 3.000 . 3.500 2.684 2.323 3.010 . 0 0 "[ . 1 . 2]" 1
406 1 37 GLU HB2 1 38 ILE MD 4.000 . 6.000 4.249 3.476 4.683 . 0 0 "[ . 1 . 2]" 1
407 1 37 GLU HB3 1 37 GLU HG2 3.000 . 3.500 2.431 2.212 2.831 . 0 0 "[ . 1 . 2]" 1
408 1 37 GLU HG2 1 38 ILE QG 4.000 . 6.000 3.996 2.369 5.114 . 0 0 "[ . 1 . 2]" 1
409 1 37 GLU HG3 1 38 ILE QG 4.000 . 6.000 3.780 2.344 5.207 . 0 0 "[ . 1 . 2]" 1
410 1 38 ILE H 1 38 ILE HB 3.000 . 3.500 2.677 2.433 2.917 . 0 0 "[ . 1 . 2]" 1
411 1 38 ILE H 1 38 ILE QG 4.000 . 5.000 2.503 2.047 3.414 . 0 0 "[ . 1 . 2]" 1
412 1 38 ILE HA 1 38 ILE MD 3.000 . 3.500 2.233 1.976 2.826 . 0 0 "[ . 1 . 2]" 1
413 1 38 ILE QG 1 38 ILE MG 3.000 . 3.500 2.271 2.063 2.380 . 0 0 "[ . 1 . 2]" 1
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