NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
376345 |
1fjn   |
4640 | cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1fjn
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 371
_Distance_constraint_stats_list.Viol_count 1518
_Distance_constraint_stats_list.Viol_total 2246.212
_Distance_constraint_stats_list.Viol_max 1.098
_Distance_constraint_stats_list.Viol_rms 0.0565
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0151
_Distance_constraint_stats_list.Viol_average_violations_only 0.0740
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 GLY 1.445 0.129 19 0 "[ . 1 . 2]"
1 2 PHE 25.658 1.098 17 18 "[****.***** *-***+***]"
1 3 GLY 0.524 0.076 17 0 "[ . 1 . 2]"
1 4 CYS 3.250 0.126 9 0 "[ . 1 . 2]"
1 5 PRO 0.536 0.090 6 0 "[ . 1 . 2]"
1 6 ASN 0.387 0.066 16 0 "[ . 1 . 2]"
1 7 ASN 2.135 0.193 4 0 "[ . 1 . 2]"
1 8 TYR 3.853 0.266 14 0 "[ . 1 . 2]"
1 9 GLN 3.505 0.125 15 0 "[ . 1 . 2]"
1 10 CYS 4.646 0.178 4 0 "[ . 1 . 2]"
1 11 HIS 9.554 0.266 14 0 "[ . 1 . 2]"
1 12 ARG 1.730 0.088 4 0 "[ . 1 . 2]"
1 13 HIS 3.338 0.119 13 0 "[ . 1 . 2]"
1 14 CYS 3.034 0.092 16 0 "[ . 1 . 2]"
1 15 LYS 2.353 0.090 16 0 "[ . 1 . 2]"
1 16 SER 2.899 0.119 13 0 "[ . 1 . 2]"
1 17 ILE 0.393 0.037 16 0 "[ . 1 . 2]"
1 18 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 GLY 1.091 0.202 17 0 "[ . 1 . 2]"
1 20 ARG 6.466 0.248 15 0 "[ . 1 . 2]"
1 21 CYS 4.547 0.248 15 0 "[ . 1 . 2]"
1 22 GLY 5.118 0.187 5 0 "[ . 1 . 2]"
1 23 GLY 2.084 0.116 2 0 "[ . 1 . 2]"
1 24 TYR 2.454 0.168 2 0 "[ . 1 . 2]"
1 25 CYS 3.993 0.193 4 0 "[ . 1 . 2]"
1 26 GLY 3.441 0.168 2 0 "[ . 1 . 2]"
1 27 GLY 2.704 0.175 1 0 "[ . 1 . 2]"
1 28 TRP 10.252 0.188 19 0 "[ . 1 . 2]"
1 29 HIS 7.696 0.188 19 0 "[ . 1 . 2]"
1 30 ARG 6.776 0.169 5 0 "[ . 1 . 2]"
1 31 LEU 2.406 0.089 3 0 "[ . 1 . 2]"
1 32 ARG 2.827 0.154 16 0 "[ . 1 . 2]"
1 33 CYS 25.764 1.098 17 18 "[****.***** *-***+***]"
1 34 THR 3.313 0.157 4 0 "[ . 1 . 2]"
1 35 CYS 3.145 0.113 6 0 "[ . 1 . 2]"
1 36 TYR 2.771 0.093 17 0 "[ . 1 . 2]"
1 37 ARG 6.806 0.232 1 0 "[ . 1 . 2]"
1 38 CYS 7.905 0.202 1 0 "[ . 1 . 2]"
1 39 GLY 2.320 0.279 16 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 GLY HA2 1 2 PHE H 2.600 . 2.600 2.525 2.464 2.598 . 0 0 "[ . 1 . 2]" 1
2 1 1 GLY HA2 1 2 PHE QD 5.800 . 5.800 4.731 4.372 4.962 . 0 0 "[ . 1 . 2]" 1
3 1 1 GLY HA3 1 2 PHE H 2.600 . 2.600 2.672 2.608 2.729 0.129 19 0 "[ . 1 . 2]" 1
4 1 1 GLY HA3 1 2 PHE QD 5.800 . 5.800 3.620 3.149 3.890 . 0 0 "[ . 1 . 2]" 1
5 1 2 PHE H 1 2 PHE HA 2.400 . 2.400 2.342 2.339 2.346 . 0 0 "[ . 1 . 2]" 1
6 1 2 PHE H 1 2 PHE HB2 4.800 2.200 4.800 3.639 3.447 3.756 . 0 0 "[ . 1 . 2]" 1
7 1 2 PHE H 1 2 PHE HB3 4.800 2.200 4.800 4.059 4.010 4.103 . 0 0 "[ . 1 . 2]" 1
8 1 2 PHE H 1 3 GLY H 2.800 . 2.800 2.753 2.718 2.797 . 0 0 "[ . 1 . 2]" 1
9 1 2 PHE HA 1 3 GLY H 3.000 . 3.000 2.981 2.880 3.041 0.041 18 0 "[ . 1 . 2]" 1
10 1 2 PHE HB2 1 10 CYS HA 4.800 . 4.800 3.716 3.318 4.105 . 0 0 "[ . 1 . 2]" 1
11 1 2 PHE HB2 1 13 HIS HD2 4.800 . 4.800 4.196 3.815 4.681 . 0 0 "[ . 1 . 2]" 1
12 1 2 PHE HB2 1 33 CYS HB2 4.000 2.800 4.000 2.826 2.709 3.135 0.091 17 0 "[ . 1 . 2]" 1
13 1 2 PHE HB3 1 10 CYS HA 3.600 2.600 3.600 3.288 2.946 3.624 0.024 17 0 "[ . 1 . 2]" 1
14 1 2 PHE HB3 1 13 HIS HD2 4.800 . 4.800 3.343 2.886 4.050 . 0 0 "[ . 1 . 2]" 1
15 1 2 PHE QD 1 33 CYS H 6.800 3.200 6.800 2.403 2.102 3.171 1.098 17 18 "[****.***** ***-*+***]" 1
16 1 2 PHE QD 1 33 CYS HB2 5.600 3.000 5.600 2.639 2.245 3.255 0.755 6 5 "[ .+ * * - * 2]" 1
17 1 3 GLY H 1 3 GLY HA3 3.000 2.200 3.000 2.884 2.858 2.898 . 0 0 "[ . 1 . 2]" 1
18 1 3 GLY H 1 4 CYS H 2.800 . 2.800 2.701 2.581 2.860 0.060 11 0 "[ . 1 . 2]" 1
19 1 3 GLY HA2 1 4 CYS H 2.800 2.400 2.800 2.751 2.605 2.876 0.076 17 0 "[ . 1 . 2]" 1
20 1 3 GLY HA2 1 9 GLN HB3 4.800 . 4.800 3.574 3.319 4.045 . 0 0 "[ . 1 . 2]" 1
21 1 3 GLY HA3 1 4 CYS H 3.600 . 3.600 3.583 3.565 3.593 . 0 0 "[ . 1 . 2]" 1
22 1 3 GLY HA3 1 9 GLN HB2 3.600 . 3.600 2.311 1.812 2.632 . 0 0 "[ . 1 . 2]" 1
23 1 3 GLY HA3 1 9 GLN HB3 3.600 . 3.600 1.941 1.767 2.311 0.033 3 0 "[ . 1 . 2]" 1
24 1 4 CYS H 1 4 CYS HA 2.900 . 2.900 2.982 2.976 2.990 0.090 13 0 "[ . 1 . 2]" 1
25 1 4 CYS H 1 4 CYS HB2 3.200 . 3.200 2.352 2.309 2.421 . 0 0 "[ . 1 . 2]" 1
26 1 4 CYS H 1 4 CYS HB3 3.600 . 3.600 3.603 3.570 3.635 0.035 13 0 "[ . 1 . 2]" 1
27 1 4 CYS H 1 5 PRO HA 4.800 . 4.800 4.687 4.663 4.711 . 0 0 "[ . 1 . 2]" 1
28 1 4 CYS HA 1 5 PRO HA 2.400 . 2.400 2.284 2.229 2.372 . 0 0 "[ . 1 . 2]" 1
29 1 4 CYS HA 1 5 PRO HD3 4.800 4.000 4.800 4.614 4.598 4.637 . 0 0 "[ . 1 . 2]" 1
30 1 4 CYS HA 1 6 ASN H 2.400 . 2.400 2.160 2.050 2.302 . 0 0 "[ . 1 . 2]" 1
31 1 4 CYS HA 1 25 CYS HB3 4.800 4.000 4.800 3.947 3.874 4.019 0.126 9 0 "[ . 1 . 2]" 1
32 1 4 CYS HA 1 31 LEU HA 4.800 . 4.800 4.552 4.386 4.755 . 0 0 "[ . 1 . 2]" 1
33 1 4 CYS HB2 1 31 LEU HA 3.000 . 3.000 2.474 2.257 2.756 . 0 0 "[ . 1 . 2]" 1
34 1 4 CYS HB3 1 5 PRO HA 3.800 . 3.800 2.037 1.868 2.184 . 0 0 "[ . 1 . 2]" 1
35 1 4 CYS HB3 1 31 LEU HA 3.000 . 3.000 1.952 1.793 2.118 0.007 4 0 "[ . 1 . 2]" 1
36 1 5 PRO HA 1 6 ASN H 3.400 . 3.400 3.212 3.162 3.290 . 0 0 "[ . 1 . 2]" 1
37 1 5 PRO HA 1 25 CYS HB2 4.400 . 4.400 2.616 2.362 2.856 . 0 0 "[ . 1 . 2]" 1
38 1 5 PRO HA 1 25 CYS HB3 4.400 . 4.400 2.363 2.233 2.505 . 0 0 "[ . 1 . 2]" 1
39 1 5 PRO HA 1 30 ARG HG2 4.800 . 4.800 3.567 3.188 3.960 . 0 0 "[ . 1 . 2]" 1
40 1 5 PRO HA 1 30 ARG HG3 4.800 . 4.800 4.676 4.196 4.890 0.090 6 0 "[ . 1 . 2]" 1
41 1 5 PRO HD3 1 31 LEU HA 4.800 . 4.800 4.734 4.474 4.820 0.020 6 0 "[ . 1 . 2]" 1
42 1 5 PRO HD3 1 31 LEU MD2 3.600 . 3.600 2.834 2.254 2.973 . 0 0 "[ . 1 . 2]" 1
43 1 6 ASN H 1 6 ASN HA 2.900 . 2.900 2.830 2.802 2.848 . 0 0 "[ . 1 . 2]" 1
44 1 6 ASN H 1 6 ASN HB2 3.000 . 3.000 2.303 2.232 2.371 . 0 0 "[ . 1 . 2]" 1
45 1 6 ASN H 1 6 ASN HB3 3.400 . 3.400 2.842 2.777 2.949 . 0 0 "[ . 1 . 2]" 1
46 1 6 ASN H 1 7 ASN H 4.600 . 4.600 4.580 4.408 4.666 0.066 16 0 "[ . 1 . 2]" 1
47 1 6 ASN HA 1 7 ASN H 2.400 . 2.400 2.199 2.168 2.251 . 0 0 "[ . 1 . 2]" 1
48 1 6 ASN HA 1 8 TYR H 4.200 . 4.200 3.910 3.667 4.251 0.051 13 0 "[ . 1 . 2]" 1
49 1 6 ASN HB2 1 7 ASN H 4.800 . 4.800 4.408 4.252 4.585 . 0 0 "[ . 1 . 2]" 1
50 1 6 ASN HB3 1 7 ASN H 4.800 . 4.800 4.026 3.779 4.272 . 0 0 "[ . 1 . 2]" 1
51 1 7 ASN H 1 7 ASN HA 2.900 . 2.900 2.910 2.864 2.954 0.054 16 0 "[ . 1 . 2]" 1
52 1 7 ASN H 1 7 ASN HB2 3.600 . 3.600 2.310 2.186 2.563 . 0 0 "[ . 1 . 2]" 1
53 1 7 ASN H 1 7 ASN HB3 3.600 . 3.600 3.582 3.509 3.630 0.030 12 0 "[ . 1 . 2]" 1
54 1 7 ASN H 1 8 TYR H 2.800 . 2.800 2.534 2.327 2.704 . 0 0 "[ . 1 . 2]" 1
55 1 7 ASN HA 1 8 TYR H 3.600 . 3.600 3.537 3.477 3.586 . 0 0 "[ . 1 . 2]" 1
56 1 7 ASN HA 1 10 CYS H 3.600 . 3.600 3.498 3.304 3.676 0.076 13 0 "[ . 1 . 2]" 1
57 1 7 ASN HA 1 10 CYS HB2 4.400 . 4.400 3.218 2.845 3.609 . 0 0 "[ . 1 . 2]" 1
58 1 7 ASN HA 1 10 CYS HB3 4.400 . 4.400 2.515 2.046 2.882 . 0 0 "[ . 1 . 2]" 1
59 1 7 ASN HA 1 11 HIS H 4.400 . 4.400 3.623 3.296 3.808 . 0 0 "[ . 1 . 2]" 1
60 1 7 ASN HA 1 25 CYS H 4.400 4.000 4.400 4.008 3.807 4.348 0.193 4 0 "[ . 1 . 2]" 1
61 1 7 ASN HB2 1 8 TYR H 3.600 . 3.600 2.913 2.666 3.288 . 0 0 "[ . 1 . 2]" 1
62 1 7 ASN HB3 1 8 TYR H 4.000 . 4.000 3.633 3.351 3.893 . 0 0 "[ . 1 . 2]" 1
63 1 8 TYR H 1 8 TYR HA 2.800 . 2.800 2.870 2.852 2.881 0.081 9 0 "[ . 1 . 2]" 1
64 1 8 TYR H 1 8 TYR HB2 2.800 . 2.800 2.501 2.232 2.845 0.045 12 0 "[ . 1 . 2]" 1
65 1 8 TYR H 1 8 TYR HB3 2.800 . 2.800 2.635 2.303 2.939 0.139 9 0 "[ . 1 . 2]" 1
66 1 8 TYR H 1 9 GLN H 2.800 . 2.800 2.755 2.689 2.819 0.019 7 0 "[ . 1 . 2]" 1
67 1 8 TYR H 1 10 CYS H 4.400 . 4.400 4.024 3.824 4.242 . 0 0 "[ . 1 . 2]" 1
68 1 8 TYR HA 1 9 GLN H 3.600 . 3.600 3.585 3.574 3.591 . 0 0 "[ . 1 . 2]" 1
69 1 8 TYR HA 1 11 HIS H 3.500 . 3.500 3.601 3.530 3.766 0.266 14 0 "[ . 1 . 2]" 1
70 1 8 TYR HA 1 12 ARG H 4.400 . 4.400 4.173 3.858 4.471 0.071 17 0 "[ . 1 . 2]" 1
71 1 8 TYR HB2 1 9 GLN H 4.000 . 4.000 3.685 3.392 3.922 . 0 0 "[ . 1 . 2]" 1
72 1 8 TYR HB3 1 9 GLN H 3.600 . 3.600 2.381 2.204 2.539 . 0 0 "[ . 1 . 2]" 1
73 1 8 TYR QD 1 9 GLN HA 5.800 . 5.800 3.608 3.320 4.459 . 0 0 "[ . 1 . 2]" 1
74 1 8 TYR QD 1 9 GLN HB2 6.800 . 6.800 5.142 4.406 6.000 . 0 0 "[ . 1 . 2]" 1
75 1 9 GLN H 1 9 GLN HA 2.800 . 2.800 2.870 2.846 2.907 0.107 14 0 "[ . 1 . 2]" 1
76 1 9 GLN H 1 9 GLN HB2 3.000 . 3.000 2.478 2.299 2.646 . 0 0 "[ . 1 . 2]" 1
77 1 9 GLN H 1 9 GLN HB3 3.600 . 3.600 3.617 3.577 3.630 0.030 4 0 "[ . 1 . 2]" 1
78 1 9 GLN H 1 9 GLN HG2 4.400 . 4.400 2.510 2.064 3.414 . 0 0 "[ . 1 . 2]" 1
79 1 9 GLN H 1 9 GLN HG3 4.400 . 4.400 3.096 2.099 3.567 . 0 0 "[ . 1 . 2]" 1
80 1 9 GLN H 1 10 CYS H 2.800 . 2.800 2.673 2.485 2.791 . 0 0 "[ . 1 . 2]" 1
81 1 9 GLN HA 1 10 CYS H 3.600 . 3.600 3.565 3.547 3.578 . 0 0 "[ . 1 . 2]" 1
82 1 9 GLN HA 1 11 HIS H 4.400 . 4.400 4.437 4.395 4.503 0.103 19 0 "[ . 1 . 2]" 1
83 1 9 GLN HA 1 12 ARG H 3.500 . 3.500 3.421 3.298 3.559 0.059 20 0 "[ . 1 . 2]" 1
84 1 9 GLN HA 1 12 ARG HB2 3.600 . 3.600 3.007 2.476 3.601 0.001 20 0 "[ . 1 . 2]" 1
85 1 9 GLN HA 1 12 ARG HB3 3.600 . 3.600 3.233 2.817 3.550 . 0 0 "[ . 1 . 2]" 1
86 1 9 GLN HA 1 13 HIS H 4.400 . 4.400 4.315 3.919 4.436 0.036 11 0 "[ . 1 . 2]" 1
87 1 9 GLN HB2 1 10 CYS H 4.400 . 4.400 2.579 2.408 2.690 . 0 0 "[ . 1 . 2]" 1
88 1 9 GLN HB3 1 10 CYS H 4.400 . 4.400 3.592 3.266 3.745 . 0 0 "[ . 1 . 2]" 1
89 1 9 GLN HG2 1 10 CYS H 4.800 . 4.800 4.470 4.168 4.925 0.125 15 0 "[ . 1 . 2]" 1
90 1 9 GLN HG3 1 10 CYS H 4.800 . 4.800 4.643 4.134 4.885 0.085 17 0 "[ . 1 . 2]" 1
91 1 10 CYS H 1 10 CYS HA 2.800 . 2.800 2.859 2.843 2.883 0.083 20 0 "[ . 1 . 2]" 1
92 1 10 CYS H 1 10 CYS HB2 2.600 . 2.600 2.388 2.284 2.448 . 0 0 "[ . 1 . 2]" 1
93 1 10 CYS H 1 10 CYS HB3 3.600 . 3.600 2.740 2.674 2.898 . 0 0 "[ . 1 . 2]" 1
94 1 10 CYS H 1 11 HIS H 2.800 . 2.800 2.684 2.597 2.736 . 0 0 "[ . 1 . 2]" 1
95 1 10 CYS HA 1 11 HIS H 3.600 . 3.600 3.559 3.549 3.571 . 0 0 "[ . 1 . 2]" 1
96 1 10 CYS HA 1 13 HIS H 3.500 . 3.500 3.486 3.385 3.539 0.039 10 0 "[ . 1 . 2]" 1
97 1 10 CYS HA 1 13 HIS HB2 4.400 . 4.400 3.702 3.417 3.818 . 0 0 "[ . 1 . 2]" 1
98 1 10 CYS HA 1 13 HIS HB3 4.400 . 4.400 2.885 2.540 3.059 . 0 0 "[ . 1 . 2]" 1
99 1 10 CYS HA 1 14 CYS H 4.400 . 4.400 4.285 3.857 4.444 0.044 1 0 "[ . 1 . 2]" 1
100 1 10 CYS HB2 1 11 HIS H 3.600 . 3.600 3.708 3.617 3.778 0.178 4 0 "[ . 1 . 2]" 1
101 1 10 CYS HB3 1 11 HIS H 3.600 . 3.600 2.536 2.460 2.682 . 0 0 "[ . 1 . 2]" 1
102 1 11 HIS H 1 11 HIS HA 2.800 . 2.800 2.857 2.838 2.875 0.075 20 0 "[ . 1 . 2]" 1
103 1 11 HIS H 1 11 HIS HB2 2.800 . 2.800 2.486 2.306 2.626 . 0 0 "[ . 1 . 2]" 1
104 1 11 HIS H 1 11 HIS HB3 2.800 . 2.800 2.628 2.460 2.834 0.034 19 0 "[ . 1 . 2]" 1
105 1 11 HIS H 1 12 ARG H 2.800 . 2.800 2.708 2.611 2.799 . 0 0 "[ . 1 . 2]" 1
106 1 11 HIS H 1 13 HIS H 4.400 . 4.400 4.199 3.975 4.311 . 0 0 "[ . 1 . 2]" 1
107 1 11 HIS HA 1 11 HIS HD2 4.800 . 4.800 4.298 2.436 4.834 0.034 3 0 "[ . 1 . 2]" 1
108 1 11 HIS HA 1 12 ARG H 3.600 . 3.600 3.566 3.549 3.584 . 0 0 "[ . 1 . 2]" 1
109 1 11 HIS HA 1 14 CYS H 3.500 . 3.500 3.427 3.348 3.576 0.076 16 0 "[ . 1 . 2]" 1
110 1 11 HIS HA 1 14 CYS HB2 4.400 . 4.400 2.723 2.521 2.916 . 0 0 "[ . 1 . 2]" 1
111 1 11 HIS HA 1 14 CYS HB3 4.400 . 4.400 4.348 4.137 4.492 0.092 16 0 "[ . 1 . 2]" 1
112 1 11 HIS HA 1 15 LYS H 4.400 . 4.400 4.137 3.828 4.421 0.021 16 0 "[ . 1 . 2]" 1
113 1 11 HIS HA 1 22 GLY HA2 4.800 4.000 4.800 3.896 3.813 4.010 0.187 5 0 "[ . 1 . 2]" 1
114 1 11 HIS HB2 1 12 ARG H 4.000 . 4.000 3.820 3.640 3.956 . 0 0 "[ . 1 . 2]" 1
115 1 11 HIS HB3 1 12 ARG H 4.000 . 4.000 2.574 2.463 2.696 . 0 0 "[ . 1 . 2]" 1
116 1 11 HIS HD2 1 12 ARG HA 4.800 . 4.800 4.157 3.047 4.846 0.046 11 0 "[ . 1 . 2]" 1
117 1 11 HIS HD2 1 15 LYS HE2 4.800 . 4.800 3.773 2.651 4.834 0.034 2 0 "[ . 1 . 2]" 1
118 1 11 HIS HD2 1 15 LYS HE3 4.800 . 4.800 3.824 2.303 4.850 0.050 5 0 "[ . 1 . 2]" 1
119 1 11 HIS HE1 1 15 LYS HE2 4.800 . 4.800 3.784 2.248 4.850 0.050 19 0 "[ . 1 . 2]" 1
120 1 11 HIS HE1 1 15 LYS HE3 4.800 . 4.800 4.491 2.986 4.890 0.090 16 0 "[ . 1 . 2]" 1
121 1 11 HIS HE1 1 22 GLY HA2 4.000 . 4.000 2.661 2.116 4.016 0.016 4 0 "[ . 1 . 2]" 1
122 1 11 HIS HE1 1 22 GLY HA3 3.600 . 3.600 2.892 2.317 3.737 0.137 4 0 "[ . 1 . 2]" 1
123 1 12 ARG H 1 12 ARG HA 2.800 . 2.800 2.849 2.840 2.867 0.067 20 0 "[ . 1 . 2]" 1
124 1 12 ARG H 1 12 ARG HB2 3.200 . 3.200 2.275 2.105 2.660 . 0 0 "[ . 1 . 2]" 1
125 1 12 ARG H 1 12 ARG HB3 3.200 . 3.200 2.895 2.430 3.186 . 0 0 "[ . 1 . 2]" 1
126 1 12 ARG H 1 12 ARG HG2 4.800 . 4.800 4.447 4.053 4.660 . 0 0 "[ . 1 . 2]" 1
127 1 12 ARG H 1 12 ARG HG3 4.800 . 4.800 4.265 4.007 4.570 . 0 0 "[ . 1 . 2]" 1
128 1 12 ARG H 1 13 HIS H 2.800 . 2.800 2.735 2.647 2.791 . 0 0 "[ . 1 . 2]" 1
129 1 12 ARG HA 1 13 HIS H 3.600 . 3.600 3.564 3.550 3.579 . 0 0 "[ . 1 . 2]" 1
130 1 12 ARG HA 1 15 LYS H 3.500 . 3.500 3.435 3.272 3.573 0.073 11 0 "[ . 1 . 2]" 1
131 1 12 ARG HA 1 16 SER H 4.400 . 4.400 4.298 4.005 4.437 0.037 12 0 "[ . 1 . 2]" 1
132 1 12 ARG HB2 1 13 HIS H 4.000 . 4.000 3.618 3.271 3.941 . 0 0 "[ . 1 . 2]" 1
133 1 12 ARG HB3 1 13 HIS H 4.000 . 4.000 2.637 2.462 2.830 . 0 0 "[ . 1 . 2]" 1
134 1 12 ARG HG2 1 13 HIS H 4.800 . 4.800 4.487 4.162 4.888 0.088 4 0 "[ . 1 . 2]" 1
135 1 13 HIS H 1 13 HIS HA 2.800 . 2.800 2.866 2.854 2.881 0.081 19 0 "[ . 1 . 2]" 1
136 1 13 HIS H 1 13 HIS HB2 2.800 . 2.800 2.678 2.625 2.721 . 0 0 "[ . 1 . 2]" 1
137 1 13 HIS H 1 13 HIS HB3 2.800 . 2.800 2.442 2.406 2.485 . 0 0 "[ . 1 . 2]" 1
138 1 13 HIS H 1 14 CYS H 2.800 . 2.800 2.712 2.655 2.789 . 0 0 "[ . 1 . 2]" 1
139 1 13 HIS HA 1 13 HIS HD2 4.800 . 4.800 4.706 4.655 4.740 . 0 0 "[ . 1 . 2]" 1
140 1 13 HIS HA 1 14 CYS H 3.600 . 3.600 3.575 3.563 3.588 . 0 0 "[ . 1 . 2]" 1
141 1 13 HIS HA 1 16 SER H 3.500 . 3.500 3.518 3.374 3.619 0.119 13 0 "[ . 1 . 2]" 1
142 1 13 HIS HB2 1 14 CYS H 4.000 . 4.000 3.920 3.830 4.004 0.004 2 0 "[ . 1 . 2]" 1
143 1 13 HIS HB3 1 14 CYS H 3.600 . 3.600 2.556 2.439 2.675 . 0 0 "[ . 1 . 2]" 1
144 1 13 HIS HD2 1 14 CYS H 4.000 . 4.000 4.034 4.000 4.062 0.062 16 0 "[ . 1 . 2]" 1
145 1 13 HIS HD2 1 14 CYS HA 4.400 . 4.400 4.091 3.902 4.185 . 0 0 "[ . 1 . 2]" 1
146 1 13 HIS HE1 1 17 ILE MD 4.400 . 4.400 3.334 3.110 3.524 . 0 0 "[ . 1 . 2]" 1
147 1 14 CYS H 1 14 CYS HA 2.800 . 2.800 2.868 2.846 2.886 0.086 13 0 "[ . 1 . 2]" 1
148 1 14 CYS H 1 14 CYS HB2 3.200 . 3.200 2.428 2.319 2.572 . 0 0 "[ . 1 . 2]" 1
149 1 14 CYS H 1 14 CYS HB3 3.600 2.400 3.600 3.610 3.586 3.625 0.025 15 0 "[ . 1 . 2]" 1
150 1 14 CYS H 1 15 LYS H 2.800 . 2.800 2.639 2.552 2.723 . 0 0 "[ . 1 . 2]" 1
151 1 14 CYS HA 1 15 LYS H 3.600 . 3.600 3.537 3.524 3.555 . 0 0 "[ . 1 . 2]" 1
152 1 14 CYS HA 1 17 ILE H 3.500 . 3.500 3.406 3.204 3.523 0.023 6 0 "[ . 1 . 2]" 1
153 1 14 CYS HB2 1 35 CYS HA 4.800 . 4.800 4.657 4.333 4.843 0.043 11 0 "[ . 1 . 2]" 1
154 1 14 CYS HB3 1 20 ARG HB3 4.800 . 4.800 3.398 2.745 3.875 . 0 0 "[ . 1 . 2]" 1
155 1 14 CYS HB3 1 22 GLY H 4.800 . 4.800 4.342 4.022 4.562 . 0 0 "[ . 1 . 2]" 1
156 1 14 CYS HB3 1 35 CYS HA 4.800 . 4.800 3.704 3.417 3.854 . 0 0 "[ . 1 . 2]" 1
157 1 14 CYS HB3 1 35 CYS HB3 3.200 . 3.200 2.213 2.035 2.424 . 0 0 "[ . 1 . 2]" 1
158 1 14 CYS HB3 1 36 TYR H 4.800 . 4.800 4.426 4.168 4.687 . 0 0 "[ . 1 . 2]" 1
159 1 15 LYS H 1 15 LYS HA 2.800 . 2.800 2.868 2.851 2.885 0.085 16 0 "[ . 1 . 2]" 1
160 1 15 LYS H 1 15 LYS HB2 2.800 . 2.800 2.304 2.213 2.472 . 0 0 "[ . 1 . 2]" 1
161 1 15 LYS H 1 15 LYS HB3 3.600 . 3.600 3.574 3.532 3.618 0.018 16 0 "[ . 1 . 2]" 1
162 1 15 LYS H 1 16 SER H 2.800 . 2.800 2.697 2.613 2.768 . 0 0 "[ . 1 . 2]" 1
163 1 15 LYS HA 1 16 SER H 3.600 . 3.600 3.577 3.548 3.590 . 0 0 "[ . 1 . 2]" 1
164 1 15 LYS HA 1 21 CYS HA 4.800 . 4.800 4.454 4.247 4.595 . 0 0 "[ . 1 . 2]" 1
165 1 15 LYS HB2 1 16 SER H 4.800 . 4.800 2.731 2.574 2.873 . 0 0 "[ . 1 . 2]" 1
166 1 15 LYS HB3 1 16 SER H 4.800 . 4.800 3.442 3.162 3.666 . 0 0 "[ . 1 . 2]" 1
167 1 15 LYS HG2 1 22 GLY HA2 4.800 . 4.800 3.975 3.310 4.654 . 0 0 "[ . 1 . 2]" 1
168 1 15 LYS HG3 1 22 GLY HA2 4.800 . 4.800 4.475 3.824 4.884 0.084 10 0 "[ . 1 . 2]" 1
169 1 16 SER H 1 16 SER HA 2.800 . 2.800 2.871 2.846 2.903 0.103 12 0 "[ . 1 . 2]" 1
170 1 16 SER H 1 16 SER HB2 3.600 . 3.600 3.621 3.567 3.637 0.037 19 0 "[ . 1 . 2]" 1
171 1 16 SER H 1 16 SER HB3 3.600 . 3.600 2.652 2.381 2.989 . 0 0 "[ . 1 . 2]" 1
172 1 16 SER H 1 17 ILE H 2.800 . 2.800 2.631 2.530 2.728 . 0 0 "[ . 1 . 2]" 1
173 1 16 SER HA 1 17 ILE H 3.600 . 3.600 3.510 3.488 3.525 . 0 0 "[ . 1 . 2]" 1
174 1 16 SER HB2 1 17 ILE H 4.800 . 4.800 3.942 3.648 4.124 . 0 0 "[ . 1 . 2]" 1
175 1 16 SER HB3 1 17 ILE H 4.800 . 4.800 4.124 3.919 4.321 . 0 0 "[ . 1 . 2]" 1
176 1 17 ILE H 1 17 ILE HA 2.900 . 2.900 2.917 2.896 2.937 0.037 16 0 "[ . 1 . 2]" 1
177 1 17 ILE H 1 17 ILE HB 2.800 . 2.800 2.508 2.434 2.564 . 0 0 "[ . 1 . 2]" 1
178 1 17 ILE H 1 17 ILE HG13 3.200 . 3.200 2.266 2.155 2.380 . 0 0 "[ . 1 . 2]" 1
179 1 17 ILE HA 1 18 PRO HD2 2.400 . 2.400 2.248 2.211 2.297 . 0 0 "[ . 1 . 2]" 1
180 1 17 ILE HA 1 18 PRO HD3 2.400 . 2.400 1.946 1.908 1.965 . 0 0 "[ . 1 . 2]" 1
181 1 17 ILE HA 1 18 PRO HG2 5.000 . 5.000 4.346 4.321 4.382 . 0 0 "[ . 1 . 2]" 1
182 1 17 ILE HA 1 18 PRO HG3 5.000 . 5.000 4.178 4.150 4.195 . 0 0 "[ . 1 . 2]" 1
183 1 17 ILE MG 1 18 PRO HD2 4.000 . 4.000 1.980 1.839 2.107 . 0 0 "[ . 1 . 2]" 1
184 1 17 ILE MG 1 18 PRO HD3 4.000 . 4.000 3.182 3.055 3.262 . 0 0 "[ . 1 . 2]" 1
185 1 17 ILE MG 1 20 ARG HG2 5.800 . 5.800 2.811 2.151 4.301 . 0 0 "[ . 1 . 2]" 1
186 1 17 ILE MG 1 20 ARG HG3 5.800 . 5.800 2.982 1.967 4.743 . 0 0 "[ . 1 . 2]" 1
187 1 18 PRO HA 1 19 GLY H 2.400 . 2.400 2.239 2.198 2.285 . 0 0 "[ . 1 . 2]" 1
188 1 18 PRO HA 1 20 ARG H 4.000 . 4.000 3.510 3.302 3.822 . 0 0 "[ . 1 . 2]" 1
189 1 18 PRO HB2 1 19 GLY H 4.800 2.200 4.800 3.401 3.187 3.683 . 0 0 "[ . 1 . 2]" 1
190 1 18 PRO HB3 1 19 GLY H 4.800 2.200 4.800 3.912 3.774 4.095 . 0 0 "[ . 1 . 2]" 1
191 1 19 GLY H 1 19 GLY HA2 2.400 . 2.400 2.414 2.361 2.474 0.074 7 0 "[ . 1 . 2]" 1
192 1 19 GLY H 1 19 GLY HA3 3.000 . 3.000 2.965 2.918 2.989 . 0 0 "[ . 1 . 2]" 1
193 1 19 GLY H 1 20 ARG H 2.600 . 2.600 2.563 2.311 2.802 0.202 17 0 "[ . 1 . 2]" 1
194 1 19 GLY HA2 1 20 ARG H 3.600 . 3.600 3.337 2.899 3.542 . 0 0 "[ . 1 . 2]" 1
195 1 19 GLY HA3 1 20 ARG H 3.600 . 3.600 3.242 2.907 3.551 . 0 0 "[ . 1 . 2]" 1
196 1 20 ARG H 1 20 ARG HA 2.900 . 2.900 2.979 2.943 2.993 0.093 6 0 "[ . 1 . 2]" 1
197 1 20 ARG H 1 20 ARG HB2 3.400 2.200 3.400 2.781 2.320 3.086 . 0 0 "[ . 1 . 2]" 1
198 1 20 ARG H 1 20 ARG HB3 4.000 . 4.000 3.748 3.496 3.964 . 0 0 "[ . 1 . 2]" 1
199 1 20 ARG H 1 20 ARG HD2 4.800 . 4.800 4.290 3.239 4.838 0.038 12 0 "[ . 1 . 2]" 1
200 1 20 ARG H 1 20 ARG HD3 4.800 . 4.800 3.879 2.942 4.903 0.103 13 0 "[ . 1 . 2]" 1
201 1 20 ARG H 1 21 CYS H 4.800 . 4.800 4.511 4.396 4.625 . 0 0 "[ . 1 . 2]" 1
202 1 20 ARG HA 1 21 CYS H 2.800 . 2.800 2.349 2.251 2.575 . 0 0 "[ . 1 . 2]" 1
203 1 20 ARG HA 1 37 ARG HA 2.600 2.400 2.600 2.337 2.168 2.560 0.232 1 0 "[ . 1 . 2]" 1
204 1 20 ARG HA 1 38 CYS H 4.400 2.200 4.400 3.169 2.359 3.779 . 0 0 "[ . 1 . 2]" 1
205 1 20 ARG HB2 1 21 CYS H 3.600 . 3.600 3.707 3.555 3.848 0.248 15 0 "[ . 1 . 2]" 1
206 1 20 ARG HB3 1 21 CYS H 4.000 . 4.000 2.807 2.214 3.256 . 0 0 "[ . 1 . 2]" 1
207 1 20 ARG HB3 1 35 CYS HB3 4.800 . 4.800 2.397 2.048 3.467 . 0 0 "[ . 1 . 2]" 1
208 1 20 ARG HD2 1 37 ARG HA 4.800 . 4.800 3.526 2.452 4.457 . 0 0 "[ . 1 . 2]" 1
209 1 20 ARG HD3 1 37 ARG HA 4.800 . 4.800 3.591 2.638 4.896 0.096 13 0 "[ . 1 . 2]" 1
210 1 21 CYS H 1 21 CYS HA 2.900 . 2.900 2.981 2.967 2.992 0.092 4 0 "[ . 1 . 2]" 1
211 1 21 CYS H 1 21 CYS HB2 4.000 . 4.000 2.400 2.254 2.729 . 0 0 "[ . 1 . 2]" 1
212 1 21 CYS H 1 21 CYS HB3 4.000 . 4.000 3.314 3.211 3.500 . 0 0 "[ . 1 . 2]" 1
213 1 21 CYS H 1 22 GLY H 2.600 . 2.600 2.284 2.068 2.414 . 0 0 "[ . 1 . 2]" 1
214 1 21 CYS H 1 38 CYS H 4.000 . 4.000 3.909 3.482 4.069 0.069 1 0 "[ . 1 . 2]" 1
215 1 21 CYS H 1 38 CYS HA 4.800 4.000 4.800 4.137 3.909 4.754 0.091 20 0 "[ . 1 . 2]" 1
216 1 21 CYS HA 1 22 GLY H 3.600 . 3.600 3.582 3.560 3.594 . 0 0 "[ . 1 . 2]" 1
217 1 21 CYS HA 1 38 CYS HA 5.200 4.000 5.200 5.127 4.949 5.263 0.063 13 0 "[ . 1 . 2]" 1
218 1 21 CYS HB2 1 22 GLY H 4.800 . 4.800 3.007 2.878 3.285 . 0 0 "[ . 1 . 2]" 1
219 1 21 CYS HB2 1 36 TYR QD 5.800 . 5.800 3.608 3.401 3.812 . 0 0 "[ . 1 . 2]" 1
220 1 21 CYS HB2 1 38 CYS HA 3.200 2.200 3.200 2.495 2.247 2.761 . 0 0 "[ . 1 . 2]" 1
221 1 21 CYS HB2 1 38 CYS HB2 2.800 . 2.800 2.374 2.310 2.428 . 0 0 "[ . 1 . 2]" 1
222 1 21 CYS HB3 1 22 GLY H 4.800 . 4.800 2.658 2.433 2.935 . 0 0 "[ . 1 . 2]" 1
223 1 21 CYS HB3 1 36 TYR QD 5.800 . 5.800 4.092 3.552 4.491 . 0 0 "[ . 1 . 2]" 1
224 1 21 CYS HB3 1 36 TYR QE 5.400 . 5.400 3.016 2.740 3.229 . 0 0 "[ . 1 . 2]" 1
225 1 21 CYS HB3 1 38 CYS HA 4.400 . 4.400 3.888 3.502 4.317 . 0 0 "[ . 1 . 2]" 1
226 1 22 GLY H 1 22 GLY HA2 2.900 . 2.900 2.974 2.950 2.989 0.089 14 0 "[ . 1 . 2]" 1
227 1 22 GLY H 1 22 GLY HA3 2.900 . 2.900 2.623 2.558 2.698 . 0 0 "[ . 1 . 2]" 1
228 1 22 GLY H 1 23 GLY H 4.600 . 4.600 4.425 4.386 4.460 . 0 0 "[ . 1 . 2]" 1
229 1 22 GLY H 1 36 TYR H 3.600 . 3.600 3.482 3.171 3.664 0.064 20 0 "[ . 1 . 2]" 1
230 1 22 GLY HA2 1 23 GLY H 2.600 . 2.600 2.638 2.564 2.716 0.116 2 0 "[ . 1 . 2]" 1
231 1 22 GLY HA3 1 23 GLY H 3.200 . 3.200 2.595 2.517 2.690 . 0 0 "[ . 1 . 2]" 1
232 1 23 GLY H 1 23 GLY HA2 2.900 . 2.900 2.906 2.888 2.930 0.030 10 0 "[ . 1 . 2]" 1
233 1 23 GLY H 1 23 GLY HA3 2.900 . 2.900 2.779 2.743 2.803 . 0 0 "[ . 1 . 2]" 1
234 1 23 GLY HA2 1 24 TYR H 2.800 . 2.800 2.557 2.377 2.753 . 0 0 "[ . 1 . 2]" 1
235 1 23 GLY HA2 1 35 CYS HA 2.600 2.200 2.600 2.174 2.087 2.418 0.113 6 0 "[ . 1 . 2]" 1
236 1 23 GLY HA2 1 36 TYR H 3.600 . 3.600 3.222 2.730 3.501 . 0 0 "[ . 1 . 2]" 1
237 1 23 GLY HA2 1 36 TYR QD 5.800 . 5.800 3.216 2.891 3.447 . 0 0 "[ . 1 . 2]" 1
238 1 23 GLY HA3 1 24 TYR H 2.800 . 2.800 2.606 2.432 2.795 . 0 0 "[ . 1 . 2]" 1
239 1 23 GLY HA3 1 35 CYS HA 2.600 2.200 2.600 2.378 2.128 2.648 0.072 20 0 "[ . 1 . 2]" 1
240 1 23 GLY HA3 1 36 TYR H 4.400 . 4.400 4.101 3.716 4.399 . 0 0 "[ . 1 . 2]" 1
241 1 24 TYR H 1 24 TYR HA 2.900 . 2.900 2.948 2.910 2.974 0.074 6 0 "[ . 1 . 2]" 1
242 1 24 TYR H 1 25 CYS H 4.800 . 4.800 4.422 4.381 4.455 . 0 0 "[ . 1 . 2]" 1
243 1 24 TYR H 1 34 THR H 3.600 . 3.600 3.006 2.701 3.293 . 0 0 "[ . 1 . 2]" 1
244 1 24 TYR H 1 34 THR HB 4.400 . 4.400 3.505 3.360 3.665 . 0 0 "[ . 1 . 2]" 1
245 1 24 TYR H 1 35 CYS HA 3.600 . 3.600 3.597 3.498 3.672 0.072 13 0 "[ . 1 . 2]" 1
246 1 24 TYR HA 1 25 CYS H 2.400 . 2.400 2.431 2.369 2.545 0.145 4 0 "[ . 1 . 2]" 1
247 1 24 TYR HB2 1 25 CYS H 4.000 . 4.000 2.567 2.316 2.734 . 0 0 "[ . 1 . 2]" 1
248 1 24 TYR HB3 1 25 CYS H 4.000 . 4.000 3.915 3.742 4.029 0.029 7 0 "[ . 1 . 2]" 1
249 1 24 TYR QD 1 34 THR HB 5.800 . 5.800 3.659 3.500 4.059 . 0 0 "[ . 1 . 2]" 1
250 1 24 TYR QD 1 36 TYR QE 6.800 . 6.800 2.700 2.238 2.909 . 0 0 "[ . 1 . 2]" 1
251 1 24 TYR QE 1 26 GLY HA2 6.000 . 6.000 3.885 3.547 4.119 . 0 0 "[ . 1 . 2]" 1
252 1 24 TYR QE 1 26 GLY HA3 5.600 . 5.600 2.157 1.832 2.424 0.168 2 0 "[ . 1 . 2]" 1
253 1 24 TYR QE 1 34 THR HB 5.400 . 5.400 2.972 2.787 3.514 . 0 0 "[ . 1 . 2]" 1
254 1 24 TYR QE 1 34 THR MG 4.400 . 4.400 2.498 2.152 3.103 . 0 0 "[ . 1 . 2]" 1
255 1 25 CYS H 1 25 CYS HA 2.900 . 2.900 2.952 2.937 2.981 0.081 4 0 "[ . 1 . 2]" 1
256 1 25 CYS H 1 25 CYS HB2 3.200 . 3.200 2.440 2.353 2.521 . 0 0 "[ . 1 . 2]" 1
257 1 25 CYS H 1 25 CYS HB3 4.000 . 4.000 3.652 3.619 3.701 . 0 0 "[ . 1 . 2]" 1
258 1 25 CYS HA 1 26 GLY H 2.400 . 2.400 2.197 2.187 2.211 . 0 0 "[ . 1 . 2]" 1
259 1 25 CYS HA 1 26 GLY HA2 4.800 . 4.800 4.461 4.434 4.493 . 0 0 "[ . 1 . 2]" 1
260 1 25 CYS HA 1 26 GLY HA3 4.800 . 4.800 4.484 4.448 4.517 . 0 0 "[ . 1 . 2]" 1
261 1 25 CYS HA 1 33 CYS HA 2.800 . 2.800 2.548 2.379 2.661 . 0 0 "[ . 1 . 2]" 1
262 1 25 CYS HA 1 34 THR H 3.600 . 3.600 3.313 3.190 3.412 . 0 0 "[ . 1 . 2]" 1
263 1 25 CYS HB2 1 26 GLY H 4.800 . 4.800 4.387 4.277 4.470 . 0 0 "[ . 1 . 2]" 1
264 1 25 CYS HB3 1 26 GLY H 4.800 . 4.800 3.615 3.423 3.762 . 0 0 "[ . 1 . 2]" 1
265 1 25 CYS HB3 1 30 ARG HG2 4.800 . 4.800 3.102 2.470 3.457 . 0 0 "[ . 1 . 2]" 1
266 1 25 CYS HB3 1 30 ARG HG3 4.800 . 4.800 3.293 2.819 3.825 . 0 0 "[ . 1 . 2]" 1
267 1 26 GLY H 1 26 GLY HA2 2.900 2.100 2.900 2.876 2.844 2.899 . 0 0 "[ . 1 . 2]" 1
268 1 26 GLY H 1 26 GLY HA3 2.900 . 2.900 2.820 2.790 2.854 . 0 0 "[ . 1 . 2]" 1
269 1 26 GLY H 1 32 ARG H 3.600 2.100 3.600 3.680 3.603 3.754 0.154 16 0 "[ . 1 . 2]" 1
270 1 26 GLY H 1 33 CYS HA 3.600 . 3.600 3.578 3.361 3.658 0.058 8 0 "[ . 1 . 2]" 1
271 1 26 GLY HA2 1 27 GLY H 2.600 . 2.600 2.250 2.214 2.297 . 0 0 "[ . 1 . 2]" 1
272 1 26 GLY HA2 1 30 ARG HA 3.600 . 3.600 1.974 1.912 2.077 0.088 7 0 "[ . 1 . 2]" 1
273 1 26 GLY HA2 1 30 ARG HB2 4.800 . 4.800 3.818 3.534 4.190 . 0 0 "[ . 1 . 2]" 1
274 1 26 GLY HA2 1 30 ARG HB3 4.800 . 4.800 4.745 4.563 4.915 0.115 5 0 "[ . 1 . 2]" 1
275 1 26 GLY HA3 1 27 GLY H 3.200 . 3.200 3.066 2.968 3.139 . 0 0 "[ . 1 . 2]" 1
276 1 26 GLY HA3 1 30 ARG HA 4.800 . 4.800 3.695 3.613 3.764 . 0 0 "[ . 1 . 2]" 1
277 1 27 GLY H 1 27 GLY HA2 2.600 . 2.600 2.583 2.563 2.612 0.012 9 0 "[ . 1 . 2]" 1
278 1 27 GLY H 1 27 GLY HA3 3.000 . 3.000 2.990 2.984 2.994 . 0 0 "[ . 1 . 2]" 1
279 1 27 GLY H 1 28 TRP H 4.400 . 4.400 3.560 3.001 3.872 . 0 0 "[ . 1 . 2]" 1
280 1 27 GLY HA2 1 28 TRP H 3.400 . 3.400 3.531 3.482 3.575 0.175 1 0 "[ . 1 . 2]" 1
281 1 27 GLY HA3 1 28 TRP H 2.600 . 2.600 2.384 2.265 2.639 0.039 6 0 "[ . 1 . 2]" 1
282 1 27 GLY HA3 1 32 ARG HB2 4.800 . 4.800 3.998 3.668 4.322 . 0 0 "[ . 1 . 2]" 1
283 1 27 GLY HA3 1 32 ARG HB3 4.800 . 4.800 3.116 2.726 3.346 . 0 0 "[ . 1 . 2]" 1
284 1 28 TRP H 1 28 TRP HA 2.900 . 2.900 2.959 2.928 2.989 0.089 1 0 "[ . 1 . 2]" 1
285 1 28 TRP H 1 28 TRP HB2 3.200 . 3.200 2.757 2.604 3.088 . 0 0 "[ . 1 . 2]" 1
286 1 28 TRP H 1 28 TRP HB3 3.200 . 3.200 2.608 2.557 2.732 . 0 0 "[ . 1 . 2]" 1
287 1 28 TRP H 1 29 HIS H 4.800 2.200 4.800 4.066 3.810 4.173 . 0 0 "[ . 1 . 2]" 1
288 1 28 TRP HA 1 29 HIS H 2.400 . 2.400 2.274 2.254 2.303 . 0 0 "[ . 1 . 2]" 1
289 1 28 TRP HA 1 29 HIS HD2 4.800 . 4.800 4.385 4.314 4.500 . 0 0 "[ . 1 . 2]" 1
290 1 28 TRP HA 1 30 ARG H 4.000 . 4.000 4.063 4.011 4.112 0.112 13 0 "[ . 1 . 2]" 1
291 1 28 TRP QB 1 29 HIS H 4.400 . 4.400 4.026 4.017 4.036 . 0 0 "[ . 1 . 2]" 1
292 1 28 TRP HD1 1 29 HIS HE1 4.800 . 4.800 4.905 4.894 4.912 0.112 9 0 "[ . 1 . 2]" 1
293 1 28 TRP HE1 1 29 HIS HE1 4.800 . 4.800 3.162 3.118 3.257 . 0 0 "[ . 1 . 2]" 1
294 1 28 TRP HE3 1 29 HIS HB3 4.800 . 4.800 4.952 4.921 4.988 0.188 19 0 "[ . 1 . 2]" 1
295 1 28 TRP HE3 1 31 LEU MD1 4.400 . 4.400 2.681 2.479 3.075 . 0 0 "[ . 1 . 2]" 1
296 1 28 TRP HZ3 1 31 LEU MD1 3.400 . 3.400 1.981 1.852 2.121 . 0 0 "[ . 1 . 2]" 1
297 1 29 HIS H 1 29 HIS HD2 2.800 . 2.800 2.731 2.690 2.803 0.003 1 0 "[ . 1 . 2]" 1
298 1 29 HIS H 1 30 ARG H 2.800 . 2.800 2.746 2.717 2.773 . 0 0 "[ . 1 . 2]" 1
299 1 29 HIS HA 1 29 HIS HD2 2.800 . 2.800 2.419 2.361 2.482 . 0 0 "[ . 1 . 2]" 1
300 1 29 HIS HA 1 30 ARG H 3.400 . 3.400 2.956 2.937 2.982 . 0 0 "[ . 1 . 2]" 1
301 1 29 HIS HB2 1 31 LEU H 4.800 . 4.800 3.517 3.409 3.607 . 0 0 "[ . 1 . 2]" 1
302 1 29 HIS HB2 1 31 LEU HG 3.600 . 3.600 3.043 2.872 3.256 . 0 0 "[ . 1 . 2]" 1
303 1 29 HIS HB3 1 31 LEU H 4.800 . 4.800 4.664 4.549 4.782 . 0 0 "[ . 1 . 2]" 1
304 1 29 HIS HB3 1 31 LEU HG 3.600 . 3.600 3.631 3.603 3.671 0.071 11 0 "[ . 1 . 2]" 1
305 1 29 HIS HD2 1 30 ARG H 4.800 . 4.800 4.898 4.871 4.930 0.130 13 0 "[ . 1 . 2]" 1
306 1 30 ARG H 1 30 ARG HA 2.400 . 2.400 2.337 2.331 2.343 . 0 0 "[ . 1 . 2]" 1
307 1 30 ARG H 1 30 ARG HB2 3.600 . 3.600 3.098 3.062 3.134 . 0 0 "[ . 1 . 2]" 1
308 1 30 ARG H 1 30 ARG HB3 3.600 . 3.600 3.702 3.643 3.769 0.169 5 0 "[ . 1 . 2]" 1
309 1 30 ARG H 1 31 LEU H 2.800 . 2.800 2.708 2.668 2.753 . 0 0 "[ . 1 . 2]" 1
310 1 30 ARG H 1 32 ARG H 4.800 . 4.800 4.016 3.956 4.083 . 0 0 "[ . 1 . 2]" 1
311 1 30 ARG HA 1 31 LEU H 3.200 . 3.200 2.988 2.934 3.025 . 0 0 "[ . 1 . 2]" 1
312 1 31 LEU H 1 31 LEU HA 2.900 . 2.900 2.986 2.983 2.989 0.089 3 0 "[ . 1 . 2]" 1
313 1 31 LEU H 1 31 LEU HB2 2.800 . 2.800 2.490 2.401 2.563 . 0 0 "[ . 1 . 2]" 1
314 1 31 LEU H 1 31 LEU HB3 4.000 . 4.000 3.707 3.641 3.750 . 0 0 "[ . 1 . 2]" 1
315 1 31 LEU H 1 31 LEU MD1 5.400 . 5.400 3.774 3.579 4.067 . 0 0 "[ . 1 . 2]" 1
316 1 31 LEU H 1 31 LEU MD2 5.400 . 5.400 4.014 3.934 4.096 . 0 0 "[ . 1 . 2]" 1
317 1 31 LEU H 1 31 LEU HG 3.200 . 3.200 2.954 2.792 3.163 . 0 0 "[ . 1 . 2]" 1
318 1 31 LEU H 1 32 ARG H 2.800 . 2.800 2.049 2.003 2.159 . 0 0 "[ . 1 . 2]" 1
319 1 31 LEU HA 1 32 ARG H 3.600 . 3.600 3.433 3.319 3.473 . 0 0 "[ . 1 . 2]" 1
320 1 31 LEU HB2 1 32 ARG H 4.800 . 4.800 3.301 3.163 3.586 . 0 0 "[ . 1 . 2]" 1
321 1 31 LEU HB3 1 32 ARG H 4.800 . 4.800 4.069 3.896 4.299 . 0 0 "[ . 1 . 2]" 1
322 1 32 ARG H 1 32 ARG HA 2.900 . 2.900 2.945 2.926 2.982 0.082 17 0 "[ . 1 . 2]" 1
323 1 32 ARG H 1 32 ARG HB2 2.800 . 2.800 2.541 2.320 2.798 . 0 0 "[ . 1 . 2]" 1
324 1 32 ARG H 1 32 ARG HB3 2.800 . 2.800 2.714 2.392 2.914 0.114 16 0 "[ . 1 . 2]" 1
325 1 32 ARG H 1 32 ARG QG 5.000 . 5.000 4.019 3.912 4.070 . 0 0 "[ . 1 . 2]" 1
326 1 32 ARG H 1 33 CYS H 4.700 . 4.700 4.605 4.564 4.630 . 0 0 "[ . 1 . 2]" 1
327 1 32 ARG HA 1 33 CYS H 2.400 . 2.400 2.259 2.220 2.313 . 0 0 "[ . 1 . 2]" 1
328 1 32 ARG HB2 1 33 CYS H 4.400 . 4.400 4.263 4.162 4.366 . 0 0 "[ . 1 . 2]" 1
329 1 32 ARG HB3 1 33 CYS H 4.800 . 4.800 3.847 3.621 4.247 . 0 0 "[ . 1 . 2]" 1
330 1 33 CYS H 1 33 CYS HA 2.900 . 2.900 2.959 2.950 2.966 0.066 7 0 "[ . 1 . 2]" 1
331 1 33 CYS H 1 33 CYS HB2 2.600 . 2.600 2.237 2.195 2.271 . 0 0 "[ . 1 . 2]" 1
332 1 33 CYS H 1 33 CYS HB3 3.600 . 3.600 3.510 3.454 3.549 . 0 0 "[ . 1 . 2]" 1
333 1 33 CYS H 1 34 THR H 4.800 . 4.800 4.349 4.245 4.479 . 0 0 "[ . 1 . 2]" 1
334 1 33 CYS HA 1 34 THR H 2.200 . 2.200 2.197 2.171 2.226 0.026 3 0 "[ . 1 . 2]" 1
335 1 33 CYS HB2 1 34 THR H 4.800 . 4.800 4.566 4.476 4.626 . 0 0 "[ . 1 . 2]" 1
336 1 33 CYS HB3 1 34 THR H 4.800 . 4.800 3.773 3.520 3.935 . 0 0 "[ . 1 . 2]" 1
337 1 34 THR H 1 34 THR HA 2.900 . 2.900 2.970 2.952 2.990 0.090 4 0 "[ . 1 . 2]" 1
338 1 34 THR H 1 34 THR HB 2.400 . 2.400 2.489 2.428 2.557 0.157 4 0 "[ . 1 . 2]" 1
339 1 34 THR H 1 34 THR MG 4.800 . 4.800 3.800 3.773 3.833 . 0 0 "[ . 1 . 2]" 1
340 1 34 THR H 1 35 CYS H 4.600 . 4.600 4.336 4.237 4.387 . 0 0 "[ . 1 . 2]" 1
341 1 34 THR HA 1 35 CYS H 2.400 . 2.400 2.192 2.182 2.201 . 0 0 "[ . 1 . 2]" 1
342 1 34 THR HB 1 35 CYS H 4.800 . 4.800 4.396 4.355 4.455 . 0 0 "[ . 1 . 2]" 1
343 1 34 THR MG 1 35 CYS H 3.800 . 3.800 3.007 2.827 3.113 . 0 0 "[ . 1 . 2]" 1
344 1 35 CYS H 1 35 CYS HA 2.900 . 2.900 2.978 2.967 2.989 0.089 15 0 "[ . 1 . 2]" 1
345 1 35 CYS H 1 35 CYS HB2 2.800 . 2.800 2.778 2.682 2.838 0.038 9 0 "[ . 1 . 2]" 1
346 1 35 CYS H 1 35 CYS HB3 4.000 . 4.000 3.730 3.704 3.758 . 0 0 "[ . 1 . 2]" 1
347 1 35 CYS HA 1 36 TYR H 2.400 . 2.400 2.310 2.223 2.401 0.001 2 0 "[ . 1 . 2]" 1
348 1 36 TYR H 1 36 TYR HA 2.900 . 2.900 2.988 2.959 2.993 0.093 17 0 "[ . 1 . 2]" 1
349 1 36 TYR H 1 37 ARG H 4.800 . 4.800 4.557 4.497 4.620 . 0 0 "[ . 1 . 2]" 1
350 1 36 TYR HA 1 36 TYR HB2 2.600 . 2.600 2.633 2.601 2.657 0.057 13 0 "[ . 1 . 2]" 1
351 1 36 TYR HA 1 36 TYR HB3 2.400 . 2.400 2.326 2.310 2.346 . 0 0 "[ . 1 . 2]" 1
352 1 36 TYR HA 1 37 ARG H 2.400 . 2.400 2.347 2.248 2.400 0.000 19 0 "[ . 1 . 2]" 1
353 1 36 TYR HB2 1 37 ARG H 3.200 2.600 3.200 2.698 2.561 3.024 0.039 18 0 "[ . 1 . 2]" 1
354 1 36 TYR HB3 1 37 ARG H 4.000 3.400 4.000 3.650 3.554 3.782 . 0 0 "[ . 1 . 2]" 1
355 1 37 ARG H 1 37 ARG HA 2.900 . 2.900 2.881 2.849 2.913 0.013 8 0 "[ . 1 . 2]" 1
356 1 37 ARG H 1 37 ARG HB2 3.600 . 3.600 2.350 2.219 2.559 . 0 0 "[ . 1 . 2]" 1
357 1 37 ARG H 1 37 ARG HB3 3.600 . 3.600 3.590 3.539 3.632 0.032 6 0 "[ . 1 . 2]" 1
358 1 37 ARG H 1 37 ARG HG2 4.000 . 4.000 3.626 2.538 4.142 0.142 9 0 "[ . 1 . 2]" 1
359 1 37 ARG H 1 37 ARG HG3 4.000 . 4.000 2.693 2.290 3.221 . 0 0 "[ . 1 . 2]" 1
360 1 37 ARG H 1 38 CYS H 4.600 4.000 4.600 4.668 4.647 4.683 0.083 14 0 "[ . 1 . 2]" 1
361 1 37 ARG HA 1 38 CYS H 2.200 . 2.200 2.302 2.239 2.377 0.177 19 0 "[ . 1 . 2]" 1
362 1 37 ARG HB2 1 38 CYS H 4.000 . 4.000 3.997 3.791 4.202 0.202 1 0 "[ . 1 . 2]" 1
363 1 37 ARG HB3 1 38 CYS H 4.000 . 4.000 2.811 2.565 3.046 . 0 0 "[ . 1 . 2]" 1
364 1 38 CYS H 1 38 CYS HA 2.900 . 2.900 2.955 2.917 2.974 0.074 19 0 "[ . 1 . 2]" 1
365 1 38 CYS H 1 38 CYS HB2 2.800 . 2.800 2.469 2.245 2.578 . 0 0 "[ . 1 . 2]" 1
366 1 38 CYS H 1 38 CYS HB3 2.800 . 2.800 2.837 2.768 2.988 0.188 4 0 "[ . 1 . 2]" 1
367 1 38 CYS HA 1 39 GLY H 2.400 . 2.400 2.201 2.178 2.283 . 0 0 "[ . 1 . 2]" 1
368 1 38 CYS HB2 1 39 GLY H 4.400 . 4.400 4.432 4.267 4.506 0.106 16 0 "[ . 1 . 2]" 1
369 1 38 CYS HB3 1 39 GLY H 4.400 . 4.400 3.950 3.656 4.116 . 0 0 "[ . 1 . 2]" 1
370 1 39 GLY H 1 39 GLY HA2 2.900 2.100 2.900 2.929 2.344 2.993 0.093 7 0 "[ . 1 . 2]" 1
371 1 39 GLY H 1 39 GLY HA3 2.600 . 2.600 2.432 2.367 2.879 0.279 16 0 "[ . 1 . 2]" 1
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