NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
638843 |
6k4w   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6k4w
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 317
_Distance_constraint_stats_list.Viol_count 590
_Distance_constraint_stats_list.Viol_total 1536.572
_Distance_constraint_stats_list.Viol_max 0.933
_Distance_constraint_stats_list.Viol_rms 0.0642
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0121
_Distance_constraint_stats_list.Viol_average_violations_only 0.1302
_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 ARG 0.234 0.064 15 0 "[ . 1 . 2]"
1 2 VAL 0.234 0.064 15 0 "[ . 1 . 2]"
1 3 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 ARG 3.715 0.215 3 0 "[ . 1 . 2]"
1 6 TRP 0.064 0.064 15 0 "[ . 1 . 2]"
1 7 LYS 0.601 0.184 14 0 "[ . 1 . 2]"
1 8 VAL 2.564 0.444 12 0 "[ . 1 . 2]"
1 9 ARG 1.800 0.264 16 0 "[ . 1 . 2]"
1 10 ALA 0.032 0.018 5 0 "[ . 1 . 2]"
1 11 SER 0.621 0.444 12 0 "[ . 1 . 2]"
1 12 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 PHE 3.726 0.327 6 0 "[ . 1 . 2]"
1 14 LYS 4.706 0.327 6 0 "[ . 1 . 2]"
1 15 GLU 2.699 0.220 11 0 "[ . 1 . 2]"
1 16 ALA 1.265 0.186 14 0 "[ . 1 . 2]"
1 17 ALA 3.652 0.215 3 0 "[ . 1 . 2]"
1 18 ALA 3.652 0.215 3 0 "[ . 1 . 2]"
1 19 LYS 3.652 0.215 3 0 "[ . 1 . 2]"
1 20 GLU 0.110 0.110 15 0 "[ . 1 . 2]"
1 21 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 ALA 3.770 0.215 3 0 "[ . 1 . 2]"
1 23 ALA 3.652 0.215 3 0 "[ . 1 . 2]"
1 24 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 GLY 1.739 0.712 15 1 "[ . 1 + 2]"
1 26 PHE 6.018 0.712 15 1 "[ . 1 + 2]"
1 27 ALA 5.641 0.450 14 0 "[ . 1 . 2]"
1 28 TRP 2.085 0.450 14 0 "[ . 1 . 2]"
1 29 ASN 3.407 0.564 13 4 "[ *. -*1 + . 2]"
1 30 VAL 7.173 0.875 18 2 "[ . 1 . +-2]"
1 31 CYS 6.915 0.636 12 1 "[ . 1 + . 2]"
1 32 VAL 13.925 0.738 19 7 "[ * * ** 1 - * +2]"
1 33 TYR 10.883 0.881 14 9 "[* * -*** 1 +* *2]"
1 34 ARG 1.200 0.503 20 1 "[ . 1 . +]"
1 35 ASN 2.006 0.410 14 0 "[ . 1 . 2]"
1 36 GLY 0.767 0.089 15 0 "[ . 1 . 2]"
1 37 VAL 15.240 0.753 10 7 "[ * * +** .* * 2]"
1 38 ARG 12.874 0.881 14 10 "[* **** -** +.* 2]"
1 39 VAL 2.475 0.215 17 0 "[ . 1 . 2]"
1 40 CYS 0.889 0.636 12 1 "[ . 1 + . 2]"
1 41 HIS 7.700 0.875 18 2 "[ . 1 . +-2]"
1 42 ARG 8.818 0.933 8 2 "[ . + 1 .- 2]"
1 43 ARG 1.796 0.121 1 0 "[ . 1 . 2]"
1 44 ALA 1.773 0.260 13 0 "[ . 1 . 2]"
1 45 ASN 0.619 0.260 13 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 ARG HA 1 2 VAL H 2.635 . 3.503 2.784 2.116 3.567 0.064 15 0 "[ . 1 . 2]" 1
2 1 1 ARG HB3 1 1 ARG QG 2.264 . 2.905 2.340 2.151 2.432 . 0 0 "[ . 1 . 2]" 1
3 1 3 GLN H 1 3 GLN HB3 2.987 . 4.102 3.026 2.423 3.454 . 0 0 "[ . 1 . 2]" 1
4 1 3 GLN H 1 3 GLN HG2 3.069 . 4.247 3.066 1.988 3.577 . 0 0 "[ . 1 . 2]" 1
5 1 3 GLN HA 1 4 GLY H 2.596 . 3.438 2.283 2.094 2.782 . 0 0 "[ . 1 . 2]" 1
6 1 3 GLN HB2 1 3 GLN HG3 2.718 . 3.641 2.693 2.362 3.010 . 0 0 "[ . 1 . 2]" 1
7 1 3 GLN HB2 1 5 ARG H 2.406 . 3.130 2.361 2.142 2.599 . 0 0 "[ . 1 . 2]" 1
8 1 3 GLN HB3 1 3 GLN HG3 2.534 . 3.337 2.648 2.401 3.010 . 0 0 "[ . 1 . 2]" 1
9 1 4 GLY H 1 5 ARG H 2.864 . 3.889 2.693 2.003 3.064 . 0 0 "[ . 1 . 2]" 1
10 1 4 GLY HA2 1 5 ARG H 2.692 . 3.598 3.309 2.934 3.557 . 0 0 "[ . 1 . 2]" 1
11 1 4 GLY HA3 1 5 ARG H 2.740 . 3.678 3.123 2.448 3.501 . 0 0 "[ . 1 . 2]" 1
12 1 5 ARG H 1 5 ARG HA 1.694 . 2.053 2.236 2.188 2.268 0.215 3 0 "[ . 1 . 2]" 1
13 1 5 ARG H 1 5 ARG HB2 2.906 . 3.962 3.369 2.398 3.632 . 0 0 "[ . 1 . 2]" 1
14 1 5 ARG H 1 5 ARG HB3 2.922 . 3.989 2.572 2.331 2.805 . 0 0 "[ . 1 . 2]" 1
15 1 5 ARG HA 1 5 ARG HB3 2.567 . 3.391 2.569 2.361 3.029 . 0 0 "[ . 1 . 2]" 1
16 1 5 ARG QD 1 6 TRP H 2.950 . 4.038 2.224 1.798 2.626 0.064 15 0 "[ . 1 . 2]" 1
17 1 5 ARG QD 1 6 TRP QB 2.901 . 3.953 3.342 2.238 3.847 . 0 0 "[ . 1 . 2]" 1
18 1 6 TRP H 1 6 TRP QB 2.903 . 3.956 2.390 2.246 2.799 . 0 0 "[ . 1 . 2]" 1
19 1 6 TRP HA 1 7 LYS H 3.309 . 4.678 3.464 3.314 3.560 . 0 0 "[ . 1 . 2]" 1
20 1 6 TRP QB 1 6 TRP HD1 2.805 . 3.789 2.396 2.320 2.549 . 0 0 "[ . 1 . 2]" 1
21 1 6 TRP QB 1 6 TRP HD1 2.508 . 3.294 2.250 2.170 2.376 . 0 0 "[ . 1 . 2]" 1
22 1 6 TRP QB 1 6 TRP HD1 2.632 . 3.498 2.370 2.271 2.552 . 0 0 "[ . 1 . 2]" 1
23 1 6 TRP QB 1 7 LYS H 3.050 . 4.158 2.757 2.344 3.360 . 0 0 "[ . 1 . 2]" 1
24 1 7 LYS H 1 7 LYS HB2 3.103 . 4.306 2.592 2.344 3.621 . 0 0 "[ . 1 . 2]" 1
25 1 7 LYS H 1 8 VAL H 2.139 . 2.711 2.101 1.758 2.322 . 0 0 "[ . 1 . 2]" 1
26 1 7 LYS HA 1 8 VAL H 2.159 . 4.500 3.413 3.002 3.553 . 0 0 "[ . 1 . 2]" 1
27 1 7 LYS HB2 1 8 VAL H 2.973 . 4.078 3.785 2.899 4.262 0.184 14 0 "[ . 1 . 2]" 1
28 1 7 LYS HB3 1 8 VAL H 3.121 . 4.339 3.391 2.493 4.421 0.082 19 0 "[ . 1 . 2]" 1
29 1 8 VAL H 1 8 VAL HA 2.856 . 3.876 2.824 2.771 2.929 . 0 0 "[ . 1 . 2]" 1
30 1 8 VAL H 1 8 VAL HB 2.684 . 3.585 2.865 2.395 3.684 0.099 15 0 "[ . 1 . 2]" 1
31 1 8 VAL H 1 8 VAL MG1 2.711 . 3.630 2.789 2.096 3.782 0.152 3 0 "[ . 1 . 2]" 1
32 1 8 VAL H 1 9 ARG H 2.900 . 3.951 2.612 2.388 2.824 . 0 0 "[ . 1 . 2]" 1
33 1 8 VAL HA 1 8 VAL HB 2.876 . 3.910 2.678 2.432 3.032 . 0 0 "[ . 1 . 2]" 1
34 1 8 VAL HA 1 8 VAL QG 2.532 . 3.333 2.223 2.134 2.315 . 0 0 "[ . 1 . 2]" 1
35 1 8 VAL HA 1 9 ARG H 2.131 . 4.500 3.449 3.164 3.575 . 0 0 "[ . 1 . 2]" 1
36 1 8 VAL HA 1 11 SER HB2 3.179 . 4.443 3.442 2.276 4.887 0.444 12 0 "[ . 1 . 2]" 1
37 1 8 VAL HB 1 9 ARG H 3.085 . 4.274 3.585 2.325 4.345 0.071 15 0 "[ . 1 . 2]" 1
38 1 8 VAL MG1 1 9 ARG H 3.135 . 4.363 3.358 2.260 4.256 . 0 0 "[ . 1 . 2]" 1
39 1 9 ARG H 1 9 ARG HB2 2.640 . 3.511 2.669 2.386 3.616 0.105 8 0 "[ . 1 . 2]" 1
40 1 9 ARG H 1 9 ARG HB3 2.808 . 3.794 3.053 2.337 3.658 . 0 0 "[ . 1 . 2]" 1
41 1 9 ARG H 1 9 ARG HG3 3.064 . 4.237 3.584 2.150 4.501 0.264 16 0 "[ . 1 . 2]" 1
42 1 9 ARG HA 1 9 ARG HB2 2.432 . 3.171 2.734 2.378 3.027 . 0 0 "[ . 1 . 2]" 1
43 1 9 ARG HA 1 9 ARG HB3 2.580 . 3.412 2.661 2.404 3.024 . 0 0 "[ . 1 . 2]" 1
44 1 9 ARG HB2 1 9 ARG QD 2.617 . 3.473 2.744 2.340 3.497 0.024 2 0 "[ . 1 . 2]" 1
45 1 9 ARG QD 1 9 ARG HE 2.552 . 3.366 2.474 2.395 2.495 . 0 0 "[ . 1 . 2]" 1
46 1 10 ALA H 1 10 ALA MB 2.357 . 3.051 2.277 2.234 2.400 . 0 0 "[ . 1 . 2]" 1
47 1 10 ALA H 1 11 SER H 2.640 . 3.511 2.434 2.183 2.671 . 0 0 "[ . 1 . 2]" 1
48 1 10 ALA HA 1 11 SER H 1.990 . 4.500 3.424 3.245 3.577 . 0 0 "[ . 1 . 2]" 1
49 1 10 ALA HA 1 13 PHE QB 3.045 . 4.204 3.071 2.053 4.179 . 0 0 "[ . 1 . 2]" 1
50 1 10 ALA HA 1 13 PHE QD 3.238 . 4.548 3.397 1.937 4.566 0.018 5 0 "[ . 1 . 2]" 1
51 1 10 ALA MB 1 11 SER HA 3.243 . 4.557 3.948 3.829 4.160 . 0 0 "[ . 1 . 2]" 1
52 1 11 SER H 1 11 SER HA 2.642 . 3.514 2.853 2.769 2.941 . 0 0 "[ . 1 . 2]" 1
53 1 11 SER H 1 11 SER QB 2.754 . 3.702 2.442 2.242 3.020 . 0 0 "[ . 1 . 2]" 1
54 1 11 SER HA 1 11 SER HB2 2.507 . 3.293 2.689 2.462 3.030 . 0 0 "[ . 1 . 2]" 1
55 1 11 SER HA 1 12 PHE H 2.253 . 4.500 3.489 3.153 3.578 . 0 0 "[ . 1 . 2]" 1
56 1 11 SER HB2 1 12 PHE H 3.214 . 4.505 3.499 2.497 4.438 . 0 0 "[ . 1 . 2]" 1
57 1 12 PHE H 1 12 PHE QB 2.341 . 3.026 2.398 2.260 2.535 . 0 0 "[ . 1 . 2]" 1
58 1 12 PHE H 1 12 PHE QB 2.499 . 3.279 2.287 2.124 2.502 . 0 0 "[ . 1 . 2]" 1
59 1 12 PHE HA 1 13 PHE H 2.278 . 4.500 3.293 3.002 3.548 . 0 0 "[ . 1 . 2]" 1
60 1 12 PHE QB 1 12 PHE QD 2.481 . 3.250 2.134 2.122 2.220 . 0 0 "[ . 1 . 2]" 1
61 1 12 PHE QB 1 16 ALA MB 2.932 . 4.006 3.714 3.226 3.933 . 0 0 "[ . 1 . 2]" 1
62 1 13 PHE H 1 13 PHE QB 2.754 . 3.070 2.329 2.231 2.651 . 0 0 "[ . 1 . 2]" 1
63 1 13 PHE H 1 13 PHE QD 3.138 . 4.369 3.209 1.936 4.194 . 0 0 "[ . 1 . 2]" 1
64 1 13 PHE HA 1 13 PHE QB 2.995 . 4.116 2.323 2.168 2.421 . 0 0 "[ . 1 . 2]" 1
65 1 13 PHE HA 1 14 LYS H 2.176 . 2.768 2.948 2.759 3.095 0.327 6 0 "[ . 1 . 2]" 1
66 1 13 PHE HA 1 16 ALA MB 2.808 . 3.793 2.303 1.902 2.607 . 0 0 "[ . 1 . 2]" 1
67 1 13 PHE QB 1 13 PHE QD 2.704 . 3.421 2.126 2.122 2.131 . 0 0 "[ . 1 . 2]" 1
68 1 13 PHE QB 1 14 LYS H 3.105 . 4.310 2.978 2.442 3.852 . 0 0 "[ . 1 . 2]" 1
69 1 13 PHE QB 1 16 ALA MB 3.200 . 4.480 3.911 3.510 4.195 . 0 0 "[ . 1 . 2]" 1
70 1 13 PHE QD 1 14 LYS H 3.066 . 4.241 3.834 3.024 4.273 0.032 10 0 "[ . 1 . 2]" 1
71 1 14 LYS H 1 15 GLU H 2.072 . 2.609 2.513 2.152 2.681 0.072 15 0 "[ . 1 . 2]" 1
72 1 14 LYS HB3 1 15 GLU H 2.850 . 3.866 3.377 2.459 4.086 0.220 11 0 "[ . 1 . 2]" 1
73 1 15 GLU H 1 15 GLU HB2 2.309 . 2.976 2.408 2.203 2.630 . 0 0 "[ . 1 . 2]" 1
74 1 15 GLU H 1 15 GLU HB3 2.480 . 3.249 2.437 2.234 2.620 . 0 0 "[ . 1 . 2]" 1
75 1 15 GLU H 1 15 GLU HG3 2.729 . 3.660 2.212 1.825 3.770 0.110 15 0 "[ . 1 . 2]" 1
76 1 15 GLU H 1 16 ALA H 2.271 . 2.916 2.393 2.174 2.615 . 0 0 "[ . 1 . 2]" 1
77 1 15 GLU HA 1 15 GLU HB2 2.489 . 3.263 2.814 2.465 3.026 . 0 0 "[ . 1 . 2]" 1
78 1 15 GLU HA 1 15 GLU HB3 2.488 . 3.262 2.714 2.463 3.028 . 0 0 "[ . 1 . 2]" 1
79 1 15 GLU HA 1 15 GLU QG 3.007 . 4.137 2.623 2.368 3.006 . 0 0 "[ . 1 . 2]" 1
80 1 15 GLU HA 1 15 GLU HG3 2.751 . 3.697 3.044 2.416 3.783 0.086 3 0 "[ . 1 . 2]" 1
81 1 15 GLU HA 1 16 ALA H 2.104 . 2.657 2.710 2.645 2.764 0.107 4 0 "[ . 1 . 2]" 1
82 1 15 GLU HB2 1 16 ALA H 3.078 . 4.262 3.367 2.354 4.090 . 0 0 "[ . 1 . 2]" 1
83 1 15 GLU HB3 1 16 ALA H 3.016 . 4.153 3.462 2.498 4.339 0.186 14 0 "[ . 1 . 2]" 1
84 1 16 ALA H 1 16 ALA MB 2.288 . 2.943 2.249 2.217 2.303 . 0 0 "[ . 1 . 2]" 1
85 1 16 ALA H 1 17 ALA H 2.915 . 3.977 2.609 2.478 2.772 . 0 0 "[ . 1 . 2]" 1
86 1 16 ALA HA 1 16 ALA MB 1.676 . 2.027 1.627 1.624 1.629 . 0 0 "[ . 1 . 2]" 1
87 1 17 ALA H 1 17 ALA MB 1.988 . 2.482 2.262 2.231 2.355 . 0 0 "[ . 1 . 2]" 1
88 1 17 ALA MB 1 18 ALA H 1.889 . 2.335 1.985 1.924 2.035 . 0 0 "[ . 1 . 2]" 1
89 1 18 ALA H 1 18 ALA MB 1.969 . 2.454 1.981 1.921 2.064 . 0 0 "[ . 1 . 2]" 1
90 1 20 GLU HA 1 20 GLU HB2 2.655 . 3.536 2.474 2.405 2.528 . 0 0 "[ . 1 . 2]" 1
91 1 20 GLU HA 1 20 GLU HB3 2.587 . 3.424 2.505 2.374 3.024 . 0 0 "[ . 1 . 2]" 1
92 1 20 GLU HA 1 20 GLU QG 3.080 . 4.266 3.272 2.534 3.443 . 0 0 "[ . 1 . 2]" 1
93 1 20 GLU HB2 1 20 GLU QG 2.323 . 2.998 2.370 2.287 2.455 . 0 0 "[ . 1 . 2]" 1
94 1 20 GLU HB3 1 20 GLU QG 2.261 . 2.900 2.283 2.144 2.398 . 0 0 "[ . 1 . 2]" 1
95 1 20 GLU QG 1 21 ALA MB 3.184 . 3.857 3.339 2.842 3.803 . 0 0 "[ . 1 . 2]" 1
96 1 21 ALA H 1 21 ALA MB 2.091 . 2.637 2.255 2.216 2.306 . 0 0 "[ . 1 . 2]" 1
97 1 22 ALA H 1 26 PHE QB 2.700 . 3.611 3.342 2.749 3.729 0.118 17 0 "[ . 1 . 2]" 1
98 1 22 ALA H 1 26 PHE HB2 2.860 . 3.883 3.124 1.874 3.768 . 0 0 "[ . 1 . 2]" 1
99 1 25 GLY H 1 25 GLY QA 2.188 . 2.786 2.360 2.195 2.507 . 0 0 "[ . 1 . 2]" 1
100 1 25 GLY H 1 26 PHE H 2.477 . 3.244 2.572 1.785 3.304 0.060 5 0 "[ . 1 . 2]" 1
101 1 25 GLY HA2 1 26 PHE H 2.219 . 2.834 2.737 2.178 3.546 0.712 15 1 "[ . 1 + 2]" 1
102 1 26 PHE H 1 26 PHE HA 2.974 . 4.080 2.928 2.874 2.946 . 0 0 "[ . 1 . 2]" 1
103 1 26 PHE H 1 26 PHE QB 2.303 . 2.966 2.496 2.247 2.835 . 0 0 "[ . 1 . 2]" 1
104 1 26 PHE H 1 26 PHE QD 3.344 . 4.742 3.536 1.943 4.351 0.003 5 0 "[ . 1 . 2]" 1
105 1 26 PHE H 1 27 ALA HA 3.425 . 4.892 4.682 4.234 4.928 0.036 14 0 "[ . 1 . 2]" 1
106 1 26 PHE HA 1 26 PHE QB 2.500 . 3.281 2.344 2.183 2.434 . 0 0 "[ . 1 . 2]" 1
107 1 26 PHE HA 1 26 PHE QD 3.236 . 4.545 2.886 2.279 3.744 . 0 0 "[ . 1 . 2]" 1
108 1 26 PHE QB 1 26 PHE QD 2.330 . 3.009 2.128 2.124 2.139 . 0 0 "[ . 1 . 2]" 1
109 1 26 PHE QB 1 26 PHE QE 3.133 . 4.360 3.927 3.922 3.933 . 0 0 "[ . 1 . 2]" 1
110 1 26 PHE QD 1 27 ALA H 3.298 . 4.658 4.223 2.859 4.797 0.139 19 0 "[ . 1 . 2]" 1
111 1 27 ALA H 1 27 ALA HA 2.653 . 3.533 2.833 2.256 2.944 . 0 0 "[ . 1 . 2]" 1
112 1 27 ALA H 1 27 ALA MB 2.290 . 2.946 2.515 2.236 2.933 . 0 0 "[ . 1 . 2]" 1
113 1 27 ALA H 1 28 TRP H 2.379 . 3.087 2.615 1.647 3.234 0.147 7 0 "[ . 1 . 2]" 1
114 1 27 ALA HA 1 27 ALA MB 2.216 . 2.830 2.131 2.123 2.135 . 0 0 "[ . 1 . 2]" 1
115 1 27 ALA HA 1 28 TRP H 2.264 . 2.905 2.606 2.122 3.355 0.450 14 0 "[ . 1 . 2]" 1
116 1 27 ALA MB 1 28 TRP H 2.788 . 3.760 3.295 1.976 3.722 . 0 0 "[ . 1 . 2]" 1
117 1 28 TRP H 1 28 TRP QB 2.764 . 3.546 2.523 2.154 3.283 . 0 0 "[ . 1 . 2]" 1
118 1 28 TRP H 1 28 TRP HD1 3.076 . 4.259 3.353 2.059 4.436 0.177 7 0 "[ . 1 . 2]" 1
119 1 28 TRP HA 1 28 TRP QB 3.027 . 4.173 2.382 2.172 2.529 . 0 0 "[ . 1 . 2]" 1
120 1 28 TRP HA 1 29 ASN H 2.799 . 3.778 2.765 2.080 3.455 . 0 0 "[ . 1 . 2]" 1
121 1 28 TRP QB 1 28 TRP HE3 2.935 . 4.012 2.447 2.363 2.594 . 0 0 "[ . 1 . 2]" 1
122 1 28 TRP QB 1 29 ASN H 3.111 . 4.153 3.606 2.824 3.866 . 0 0 "[ . 1 . 2]" 1
123 1 28 TRP QB 1 43 ARG QD 2.654 . 3.535 2.458 1.837 3.369 . 0 0 "[ . 1 . 2]" 1
124 1 28 TRP QB 1 43 ARG QG 3.066 . 4.241 3.276 1.929 4.041 . 0 0 "[ . 1 . 2]" 1
125 1 28 TRP HE3 1 43 ARG QB 3.323 . 4.703 3.025 2.008 4.204 . 0 0 "[ . 1 . 2]" 1
126 1 28 TRP HE3 1 43 ARG QG 3.326 . 4.709 3.455 2.083 4.570 . 0 0 "[ . 1 . 2]" 1
127 1 28 TRP HH2 1 45 ASN QD 3.128 . 4.351 3.655 1.726 4.209 0.179 12 0 "[ . 1 . 2]" 1
128 1 29 ASN H 1 29 ASN HB2 2.399 . 3.118 2.738 2.262 3.682 0.564 13 4 "[ *. -*1 + . 2]" 1
129 1 29 ASN H 1 29 ASN QB 2.534 . 3.336 2.533 2.216 3.010 . 0 0 "[ . 1 . 2]" 1
130 1 29 ASN H 1 30 VAL H 2.936 . 4.500 4.478 4.325 4.604 0.104 10 0 "[ . 1 . 2]" 1
131 1 29 ASN HA 1 30 VAL H 2.695 . 3.603 2.182 2.089 2.348 . 0 0 "[ . 1 . 2]" 1
132 1 29 ASN QB 1 29 ASN HD21 3.222 . 4.520 2.285 2.143 2.837 . 0 0 "[ . 1 . 2]" 1
133 1 29 ASN QB 1 29 ASN HD22 2.680 . 3.578 3.296 3.204 3.499 . 0 0 "[ . 1 . 2]" 1
134 1 29 ASN QB 1 30 VAL H 2.809 . 3.796 3.019 2.322 3.518 . 0 0 "[ . 1 . 2]" 1
135 1 29 ASN QB 1 40 CYS QB 2.733 . 3.667 2.018 1.813 2.350 . 0 0 "[ . 1 . 2]" 1
136 1 29 ASN HB2 1 40 CYS QB 2.981 . 4.092 2.917 1.835 3.727 0.035 4 0 "[ . 1 . 2]" 1
137 1 29 ASN HB3 1 40 CYS QB 2.764 . 3.719 2.285 1.828 3.238 . 0 0 "[ . 1 . 2]" 1
138 1 30 VAL H 1 30 VAL HA 2.797 . 3.775 2.910 2.898 2.948 . 0 0 "[ . 1 . 2]" 1
139 1 30 VAL H 1 30 VAL HB 2.552 . 3.366 2.704 2.578 2.837 . 0 0 "[ . 1 . 2]" 1
140 1 30 VAL H 1 30 VAL MG2 2.489 . 3.264 2.076 1.913 2.364 . 0 0 "[ . 1 . 2]" 1
141 1 30 VAL H 1 31 CYS H 2.953 . 4.043 4.133 4.062 4.158 0.115 11 0 "[ . 1 . 2]" 1
142 1 30 VAL H 1 41 HIS H 2.819 . 3.812 2.842 2.474 3.426 . 0 0 "[ . 1 . 2]" 1
143 1 30 VAL HA 1 30 VAL HB 2.363 . 3.061 3.011 2.987 3.036 . 0 0 "[ . 1 . 2]" 1
144 1 30 VAL HA 1 30 VAL QG 2.168 . 2.755 2.133 2.110 2.153 . 0 0 "[ . 1 . 2]" 1
145 1 30 VAL HA 1 31 CYS H 2.026 . 2.539 2.177 2.150 2.219 . 0 0 "[ . 1 . 2]" 1
146 1 30 VAL HB 1 30 VAL QG 2.022 . 2.533 1.891 1.888 1.894 . 0 0 "[ . 1 . 2]" 1
147 1 30 VAL HB 1 31 CYS H 2.925 . 4.500 4.287 4.209 4.377 . 0 0 "[ . 1 . 2]" 1
148 1 30 VAL HB 1 41 HIS H 3.102 . 4.305 2.846 2.591 3.158 . 0 0 "[ . 1 . 2]" 1
149 1 30 VAL HB 1 41 HIS HD2 3.203 . 4.486 3.040 2.102 3.342 . 0 0 "[ . 1 . 2]" 1
150 1 30 VAL HB 1 41 HIS HE1 3.178 . 4.440 3.531 3.188 4.565 0.125 18 0 "[ . 1 . 2]" 1
151 1 30 VAL MG1 1 31 CYS H 2.907 . 3.964 3.321 3.260 3.355 . 0 0 "[ . 1 . 2]" 1
152 1 30 VAL MG1 1 31 CYS H 2.600 . 3.445 3.040 2.944 3.144 . 0 0 "[ . 1 . 2]" 1
153 1 30 VAL MG1 1 31 CYS HA 3.194 . 4.469 3.596 3.359 3.793 . 0 0 "[ . 1 . 2]" 1
154 1 30 VAL MG1 1 41 HIS H 3.069 . 4.247 4.175 4.014 4.336 0.089 11 0 "[ . 1 . 2]" 1
155 1 30 VAL MG1 1 41 HIS HD2 2.789 . 3.761 3.787 3.765 3.814 0.053 3 0 "[ . 1 . 2]" 1
156 1 30 VAL MG1 1 41 HIS HE1 3.272 . 4.610 3.071 2.539 4.543 . 0 0 "[ . 1 . 2]" 1
157 1 30 VAL MG2 1 41 HIS HB2 3.249 . 4.568 4.739 4.626 5.443 0.875 18 2 "[ . 1 . +-2]" 1
158 1 30 VAL MG2 1 41 HIS HD2 3.329 . 4.714 4.324 2.399 4.764 0.050 12 0 "[ . 1 . 2]" 1
159 1 30 VAL MG2 1 41 HIS HE1 2.673 . 3.566 3.064 2.683 3.656 0.090 19 0 "[ . 1 . 2]" 1
160 1 30 VAL MG2 1 43 ARG HA 2.800 . 3.780 2.807 2.033 3.808 0.028 11 0 "[ . 1 . 2]" 1
161 1 30 VAL MG2 1 43 ARG QD 3.165 . 4.271 3.155 1.840 3.829 0.073 18 0 "[ . 1 . 2]" 1
162 1 30 VAL MG2 1 43 ARG HE 3.285 . 4.634 3.778 2.244 4.710 0.076 12 0 "[ . 1 . 2]" 1
163 1 30 VAL MG2 1 43 ARG QG 2.769 . 3.727 2.218 1.772 3.678 0.039 12 0 "[ . 1 . 2]" 1
164 1 31 CYS H 1 31 CYS HA 2.881 . 3.919 2.926 2.897 2.941 . 0 0 "[ . 1 . 2]" 1
165 1 31 CYS H 1 31 CYS HB2 2.984 . 4.097 3.583 2.631 3.725 . 0 0 "[ . 1 . 2]" 1
166 1 31 CYS H 1 31 CYS HB3 2.527 . 3.325 3.087 2.905 3.221 . 0 0 "[ . 1 . 2]" 1
167 1 31 CYS HA 1 31 CYS HB2 2.528 . 3.327 2.555 2.487 2.644 . 0 0 "[ . 1 . 2]" 1
168 1 31 CYS HA 1 31 CYS HB3 2.714 . 3.635 2.376 2.287 2.969 . 0 0 "[ . 1 . 2]" 1
169 1 31 CYS HA 1 32 VAL H 2.075 . 2.613 2.107 2.068 2.194 . 0 0 "[ . 1 . 2]" 1
170 1 31 CYS HA 1 32 VAL MG1 2.881 . 3.919 3.936 3.580 4.299 0.380 8 0 "[ . 1 . 2]" 1
171 1 31 CYS HA 1 32 VAL MG2 3.132 . 4.358 3.609 3.269 4.089 . 0 0 "[ . 1 . 2]" 1
172 1 31 CYS HA 1 40 CYS QB 3.194 . 4.469 3.137 2.632 3.732 . 0 0 "[ . 1 . 2]" 1
173 1 31 CYS HB2 1 32 VAL H 2.722 . 3.648 3.354 2.958 4.250 0.602 12 1 "[ . 1 + . 2]" 1
174 1 31 CYS HB2 1 38 ARG QG 2.951 . 3.566 2.298 1.907 4.118 0.552 12 1 "[ . 1 + . 2]" 1
175 1 31 CYS HB3 1 32 VAL H 2.923 . 3.991 4.032 3.760 4.102 0.111 4 0 "[ . 1 . 2]" 1
176 1 31 CYS HB3 1 40 CYS QB 2.507 . 3.293 2.515 1.938 3.929 0.636 12 1 "[ . 1 + . 2]" 1
177 1 32 VAL H 1 32 VAL HB 2.985 . 4.099 3.843 3.747 3.945 . 0 0 "[ . 1 . 2]" 1
178 1 32 VAL H 1 32 VAL MG1 2.349 . 3.039 3.149 2.823 3.422 0.383 19 0 "[ . 1 . 2]" 1
179 1 32 VAL H 1 32 VAL MG2 2.714 . 3.634 2.274 2.148 2.483 . 0 0 "[ . 1 . 2]" 1
180 1 32 VAL H 1 39 VAL H 2.770 . 3.729 2.963 2.646 3.212 . 0 0 "[ . 1 . 2]" 1
181 1 32 VAL H 1 39 VAL HB 3.369 . 4.788 4.624 3.145 4.990 0.202 4 0 "[ . 1 . 2]" 1
182 1 32 VAL H 1 39 VAL QG 2.874 . 3.906 2.766 2.321 3.739 . 0 0 "[ . 1 . 2]" 1
183 1 32 VAL H 1 40 CYS HA 2.758 . 3.709 3.646 3.337 3.750 0.041 20 0 "[ . 1 . 2]" 1
184 1 32 VAL HA 1 32 VAL HB 2.736 . 3.672 2.508 2.385 2.618 . 0 0 "[ . 1 . 2]" 1
185 1 32 VAL HA 1 32 VAL MG2 3.174 . 4.433 3.200 3.168 3.217 . 0 0 "[ . 1 . 2]" 1
186 1 32 VAL HA 1 33 TYR H 2.404 . 3.127 2.439 2.296 2.690 . 0 0 "[ . 1 . 2]" 1
187 1 32 VAL HB 1 32 VAL MG1 2.344 . 3.031 2.123 2.119 2.127 . 0 0 "[ . 1 . 2]" 1
188 1 32 VAL HB 1 32 VAL MG2 2.153 . 2.733 2.127 2.120 2.132 . 0 0 "[ . 1 . 2]" 1
189 1 32 VAL HB 1 33 TYR H 2.412 . 3.139 2.396 2.027 2.672 . 0 0 "[ . 1 . 2]" 1
190 1 32 VAL MG1 1 34 ARG H 3.281 . 4.626 2.565 2.122 2.856 . 0 0 "[ . 1 . 2]" 1
191 1 32 VAL MG1 1 34 ARG HG3 3.158 . 4.404 3.244 2.229 3.931 . 0 0 "[ . 1 . 2]" 1
192 1 32 VAL MG2 1 33 TYR H 2.440 . 3.184 3.451 3.092 3.922 0.738 19 6 "[ * - ** 1 * +2]" 1
193 1 33 TYR H 1 33 TYR HB2 2.442 . 3.187 2.518 2.313 2.663 . 0 0 "[ . 1 . 2]" 1
194 1 33 TYR H 1 33 TYR HB3 2.753 . 3.700 3.673 3.577 3.756 0.056 4 0 "[ . 1 . 2]" 1
195 1 33 TYR H 1 33 TYR QD 2.979 . 4.088 2.896 2.255 3.333 . 0 0 "[ . 1 . 2]" 1
196 1 33 TYR HA 1 33 TYR HB2 2.695 . 3.603 3.020 2.996 3.026 . 0 0 "[ . 1 . 2]" 1
197 1 33 TYR HA 1 33 TYR HB3 2.491 . 3.267 2.474 2.386 2.606 . 0 0 "[ . 1 . 2]" 1
198 1 33 TYR HA 1 33 TYR QD 3.032 . 4.181 2.592 2.199 3.107 . 0 0 "[ . 1 . 2]" 1
199 1 33 TYR HA 1 34 ARG H 2.296 . 2.955 2.156 2.085 2.216 . 0 0 "[ . 1 . 2]" 1
200 1 33 TYR HA 1 38 ARG HA 2.591 . 3.430 2.374 2.122 2.662 . 0 0 "[ . 1 . 2]" 1
201 1 33 TYR HA 1 39 VAL H 3.192 . 4.466 3.192 2.985 3.557 . 0 0 "[ . 1 . 2]" 1
202 1 33 TYR HB2 1 33 TYR QD 2.457 . 3.212 2.365 2.286 2.646 . 0 0 "[ . 1 . 2]" 1
203 1 33 TYR HB2 1 34 ARG H 3.233 . 4.540 4.449 4.353 4.534 . 0 0 "[ . 1 . 2]" 1
204 1 33 TYR HB2 1 36 GLY H 3.216 . 4.509 4.522 4.114 4.598 0.089 15 0 "[ . 1 . 2]" 1
205 1 33 TYR HB3 1 33 TYR QD 2.421 . 3.154 2.521 2.271 2.697 . 0 0 "[ . 1 . 2]" 1
206 1 33 TYR HB3 1 34 ARG H 3.082 . 4.269 3.921 3.665 4.021 . 0 0 "[ . 1 . 2]" 1
207 1 33 TYR HB3 1 36 GLY H 3.196 . 4.473 3.440 2.949 3.935 . 0 0 "[ . 1 . 2]" 1
208 1 33 TYR QD 1 38 ARG HA 3.200 . 4.480 2.861 2.207 3.770 . 0 0 "[ . 1 . 2]" 1
209 1 33 TYR QD 1 38 ARG HB2 3.289 . 4.641 2.894 2.367 3.921 . 0 0 "[ . 1 . 2]" 1
210 1 33 TYR QD 1 38 ARG HD3 3.226 . 4.527 4.633 4.257 5.408 0.881 14 4 "[- .** 1 +. 2]" 1
211 1 33 TYR QD 1 38 ARG QG 3.147 . 4.385 3.582 3.069 4.127 . 0 0 "[ . 1 . 2]" 1
212 1 33 TYR QE 1 38 ARG HB2 2.961 . 4.057 2.526 2.014 3.161 . 0 0 "[ . 1 . 2]" 1
213 1 33 TYR QE 1 38 ARG HD2 2.869 . 3.898 3.556 2.095 3.966 0.068 2 0 "[ . 1 . 2]" 1
214 1 33 TYR QE 1 38 ARG QG 3.185 . 4.453 3.161 2.754 3.834 . 0 0 "[ . 1 . 2]" 1
215 1 34 ARG H 1 34 ARG HB2 2.792 . 3.767 2.700 2.360 3.757 . 0 0 "[ . 1 . 2]" 1
216 1 34 ARG H 1 34 ARG HB3 2.832 . 3.835 2.947 2.326 3.691 . 0 0 "[ . 1 . 2]" 1
217 1 34 ARG H 1 37 VAL H 2.686 . 3.588 3.579 3.292 3.677 0.089 18 0 "[ . 1 . 2]" 1
218 1 34 ARG H 1 38 ARG HA 3.157 . 4.403 3.474 3.084 4.030 . 0 0 "[ . 1 . 2]" 1
219 1 34 ARG H 1 39 VAL H 2.814 . 3.804 3.003 2.689 3.558 . 0 0 "[ . 1 . 2]" 1
220 1 34 ARG H 1 39 VAL QG 3.007 . 4.137 2.569 2.123 2.862 . 0 0 "[ . 1 . 2]" 1
221 1 34 ARG HA 1 35 ASN H 2.380 . 3.088 2.135 2.100 2.177 . 0 0 "[ . 1 . 2]" 1
222 1 34 ARG HB2 1 35 ASN H 3.160 . 4.408 3.671 3.335 4.233 . 0 0 "[ . 1 . 2]" 1
223 1 34 ARG HB2 1 34 ARG HG3 1.996 . 2.494 2.480 2.352 2.997 0.503 20 1 "[ . 1 . +]" 1
224 1 34 ARG HB2 1 39 VAL QG 2.606 . 3.455 2.290 1.749 3.500 0.045 4 0 "[ . 1 . 2]" 1
225 1 34 ARG HB3 1 34 ARG QD 2.912 . 3.972 2.665 2.308 3.274 . 0 0 "[ . 1 . 2]" 1
226 1 34 ARG HB3 1 35 ASN H 3.273 . 4.612 4.020 3.239 4.466 . 0 0 "[ . 1 . 2]" 1
227 1 34 ARG HD3 1 39 VAL QG 3.000 . 4.074 2.359 1.914 3.627 . 0 0 "[ . 1 . 2]" 1
228 1 34 ARG HE 1 34 ARG HG2 3.148 . 4.387 2.561 2.366 2.957 . 0 0 "[ . 1 . 2]" 1
229 1 34 ARG HG2 1 39 VAL QG 2.881 . 3.918 3.523 2.431 3.858 . 0 0 "[ . 1 . 2]" 1
230 1 35 ASN H 1 35 ASN HA 2.147 . 2.723 2.266 2.253 2.277 . 0 0 "[ . 1 . 2]" 1
231 1 35 ASN H 1 35 ASN HB2 3.179 . 4.442 3.474 3.054 4.006 . 0 0 "[ . 1 . 2]" 1
232 1 35 ASN H 1 35 ASN HB3 3.277 . 4.619 3.588 2.997 4.086 . 0 0 "[ . 1 . 2]" 1
233 1 35 ASN H 1 36 GLY H 2.889 . 3.932 2.663 2.516 2.913 . 0 0 "[ . 1 . 2]" 1
234 1 35 ASN HA 1 35 ASN HB2 2.695 . 3.603 2.604 2.367 3.024 . 0 0 "[ . 1 . 2]" 1
235 1 35 ASN HA 1 35 ASN HB3 2.434 . 3.175 2.751 2.364 3.035 . 0 0 "[ . 1 . 2]" 1
236 1 35 ASN HA 1 36 GLY H 2.443 . 3.189 2.880 2.585 3.043 . 0 0 "[ . 1 . 2]" 1
237 1 35 ASN HB2 1 35 ASN HD21 3.272 . 4.611 2.948 2.147 3.465 . 0 0 "[ . 1 . 2]" 1
238 1 35 ASN HD21 1 37 VAL H 2.877 . 3.911 4.001 3.790 4.321 0.410 14 0 "[ . 1 . 2]" 1
239 1 36 GLY H 1 36 GLY HA2 2.695 . 3.603 2.345 2.309 2.391 . 0 0 "[ . 1 . 2]" 1
240 1 36 GLY H 1 36 GLY HA3 2.387 . 3.099 2.908 2.863 2.940 . 0 0 "[ . 1 . 2]" 1
241 1 36 GLY H 1 37 VAL H 2.714 . 3.635 2.697 2.481 2.929 . 0 0 "[ . 1 . 2]" 1
242 1 36 GLY HA2 1 37 VAL H 3.075 . 4.257 3.405 3.247 3.467 . 0 0 "[ . 1 . 2]" 1
243 1 36 GLY HA3 1 37 VAL H 3.219 . 4.514 3.155 3.077 3.301 . 0 0 "[ . 1 . 2]" 1
244 1 37 VAL H 1 37 VAL HA 2.773 . 3.734 2.939 2.931 2.947 . 0 0 "[ . 1 . 2]" 1
245 1 37 VAL H 1 37 VAL HB 2.479 . 3.247 2.730 2.576 3.035 . 0 0 "[ . 1 . 2]" 1
246 1 37 VAL H 1 37 VAL MG2 2.396 . 3.113 2.840 2.211 3.866 0.753 10 7 "[ * * +** .- * 2]" 1
247 1 37 VAL HA 1 37 VAL HB 2.694 . 3.601 2.816 2.409 3.023 . 0 0 "[ . 1 . 2]" 1
248 1 37 VAL HA 1 37 VAL QG 2.154 . 2.734 2.198 2.125 2.336 . 0 0 "[ . 1 . 2]" 1
249 1 37 VAL HA 1 38 ARG H 1.959 . 2.439 2.150 2.102 2.182 . 0 0 "[ . 1 . 2]" 1
250 1 37 VAL HA 1 38 ARG HA 3.105 . 4.310 4.302 4.231 4.328 0.018 7 0 "[ . 1 . 2]" 1
251 1 37 VAL HA 1 38 ARG HB2 3.004 . 4.500 4.406 4.272 4.504 0.004 1 0 "[ . 1 . 2]" 1
252 1 37 VAL HA 1 38 ARG HB3 3.045 . 4.500 4.587 4.531 4.626 0.126 18 0 "[ . 1 . 2]" 1
253 1 37 VAL HB 1 37 VAL QG 2.032 . 2.548 1.893 1.890 1.896 . 0 0 "[ . 1 . 2]" 1
254 1 37 VAL HB 1 38 ARG H 2.871 . 3.901 3.977 3.932 4.042 0.141 17 0 "[ . 1 . 2]" 1
255 1 37 VAL MG1 1 38 ARG H 2.457 . 3.212 2.938 2.392 3.930 0.718 8 6 "[ * + -** .* 2]" 1
256 1 37 VAL MG1 1 39 VAL H 3.016 . 4.153 3.188 2.667 3.349 . 0 0 "[ . 1 . 2]" 1
257 1 38 ARG H 1 38 ARG HA 2.481 . 3.251 2.870 2.837 2.895 . 0 0 "[ . 1 . 2]" 1
258 1 38 ARG H 1 38 ARG HB2 2.458 . 3.214 2.623 2.536 2.680 . 0 0 "[ . 1 . 2]" 1
259 1 38 ARG H 1 38 ARG HB3 2.287 . 2.941 2.461 2.423 2.495 . 0 0 "[ . 1 . 2]" 1
260 1 38 ARG H 1 38 ARG QD 3.550 . 5.125 4.631 4.371 4.782 . 0 0 "[ . 1 . 2]" 1
261 1 38 ARG HA 1 38 ARG HB2 2.561 . 3.381 2.456 2.429 2.473 . 0 0 "[ . 1 . 2]" 1
262 1 38 ARG HA 1 38 ARG HB3 2.772 . 3.732 3.020 3.016 3.023 . 0 0 "[ . 1 . 2]" 1
263 1 38 ARG HA 1 38 ARG QG 2.851 . 3.867 2.450 2.417 2.513 . 0 0 "[ . 1 . 2]" 1
264 1 38 ARG HA 1 38 ARG QG 2.377 . 3.083 2.411 2.383 2.448 . 0 0 "[ . 1 . 2]" 1
265 1 38 ARG HA 1 39 VAL H 2.057 . 2.586 2.149 2.091 2.234 . 0 0 "[ . 1 . 2]" 1
266 1 38 ARG HA 1 39 VAL QG 2.842 . 3.852 3.624 3.294 3.804 . 0 0 "[ . 1 . 2]" 1
267 1 38 ARG HB2 1 38 ARG HD3 2.510 . 3.298 2.564 2.389 3.055 . 0 0 "[ . 1 . 2]" 1
268 1 38 ARG HB2 1 38 ARG QG 2.377 . 3.083 2.360 2.278 2.407 . 0 0 "[ . 1 . 2]" 1
269 1 38 ARG HB3 1 38 ARG QD 2.556 . 3.373 2.795 2.353 3.045 . 0 0 "[ . 1 . 2]" 1
270 1 38 ARG HB3 1 38 ARG HE 3.157 . 4.403 2.760 1.960 4.590 0.187 17 0 "[ . 1 . 2]" 1
271 1 38 ARG HB3 1 38 ARG QG 2.421 . 3.154 2.328 2.282 2.405 . 0 0 "[ . 1 . 2]" 1
272 1 38 ARG QD 1 38 ARG HE 2.603 . 3.450 2.451 2.351 2.494 . 0 0 "[ . 1 . 2]" 1
273 1 38 ARG QD 1 38 ARG QG 2.592 . 3.432 2.028 2.002 2.090 . 0 0 "[ . 1 . 2]" 1
274 1 38 ARG HD2 1 38 ARG QG 2.496 . 3.275 2.212 2.169 2.346 . 0 0 "[ . 1 . 2]" 1
275 1 38 ARG HE 1 38 ARG QG 3.155 . 4.400 2.481 2.297 2.889 . 0 0 "[ . 1 . 2]" 1
276 1 39 VAL H 1 39 VAL HA 2.755 . 3.704 2.916 2.884 2.941 . 0 0 "[ . 1 . 2]" 1
277 1 39 VAL H 1 39 VAL HB 2.581 . 3.414 2.896 2.523 3.629 0.215 17 0 "[ . 1 . 2]" 1
278 1 39 VAL H 1 39 VAL QG 2.591 . 3.430 2.035 1.847 2.220 0.008 13 0 "[ . 1 . 2]" 1
279 1 39 VAL HA 1 39 VAL HB 2.755 . 3.704 2.545 2.296 3.016 . 0 0 "[ . 1 . 2]" 1
280 1 39 VAL HA 1 39 VAL QG 2.704 . 2.977 2.275 2.110 2.459 . 0 0 "[ . 1 . 2]" 1
281 1 39 VAL HA 1 40 CYS H 1.989 . 2.484 2.195 2.072 2.262 . 0 0 "[ . 1 . 2]" 1
282 1 39 VAL HA 1 40 CYS QB 3.104 . 4.500 4.371 4.296 4.442 . 0 0 "[ . 1 . 2]" 1
283 1 39 VAL QG 1 40 CYS H 2.947 . 3.635 2.692 2.365 3.367 . 0 0 "[ . 1 . 2]" 1
284 1 39 VAL QG 1 40 CYS HA 3.036 . 4.188 3.461 3.277 3.903 . 0 0 "[ . 1 . 2]" 1
285 1 40 CYS H 1 40 CYS QB 2.446 . 3.194 2.925 2.557 3.107 . 0 0 "[ . 1 . 2]" 1
286 1 40 CYS H 1 41 HIS H 2.989 . 4.500 4.331 4.044 4.476 . 0 0 "[ . 1 . 2]" 1
287 1 40 CYS HA 1 41 HIS H 2.213 . 2.825 2.157 2.102 2.236 . 0 0 "[ . 1 . 2]" 1
288 1 40 CYS QB 1 41 HIS H 2.964 . 3.653 3.080 2.836 3.425 . 0 0 "[ . 1 . 2]" 1
289 1 41 HIS H 1 41 HIS HB2 3.060 . 4.231 3.806 3.604 3.894 . 0 0 "[ . 1 . 2]" 1
290 1 41 HIS H 1 41 HIS HB3 2.892 . 3.937 3.238 2.356 3.469 . 0 0 "[ . 1 . 2]" 1
291 1 41 HIS HA 1 42 ARG H 3.135 . 4.364 2.362 2.121 2.456 . 0 0 "[ . 1 . 2]" 1
292 1 41 HIS HB2 1 42 ARG H 2.747 . 3.691 2.410 2.153 2.866 . 0 0 "[ . 1 . 2]" 1
293 1 41 HIS HB3 1 42 ARG H 2.648 . 3.525 3.671 3.548 3.906 0.381 18 0 "[ . 1 . 2]" 1
294 1 41 HIS HE1 1 43 ARG HA 3.592 . 5.204 4.883 4.263 5.250 0.046 3 0 "[ . 1 . 2]" 1
295 1 42 ARG H 1 42 ARG HA 2.627 . 3.490 2.851 2.798 2.928 . 0 0 "[ . 1 . 2]" 1
296 1 42 ARG H 1 42 ARG HB3 2.152 . 2.731 2.261 2.060 2.399 . 0 0 "[ . 1 . 2]" 1
297 1 42 ARG H 1 42 ARG HD2 3.273 . 4.612 4.188 1.606 4.926 0.328 8 0 "[ . 1 . 2]" 1
298 1 42 ARG H 1 42 ARG HG3 2.303 . 2.966 2.810 2.079 3.899 0.933 8 2 "[ . + 1 .- 2]" 1
299 1 42 ARG HB3 1 42 ARG HE 3.228 . 4.530 3.585 1.922 4.522 0.004 16 0 "[ . 1 . 2]" 1
300 1 42 ARG HD2 1 42 ARG HG3 2.245 . 2.875 2.616 2.422 3.018 0.143 11 0 "[ . 1 . 2]" 1
301 1 42 ARG HE 1 42 ARG HG3 2.972 . 4.076 2.757 2.400 3.716 . 0 0 "[ . 1 . 2]" 1
302 1 43 ARG H 1 43 ARG HA 2.792 . 3.766 2.871 2.796 2.933 . 0 0 "[ . 1 . 2]" 1
303 1 43 ARG H 1 43 ARG QB 2.332 . 3.012 2.347 2.072 2.447 . 0 0 "[ . 1 . 2]" 1
304 1 43 ARG H 1 44 ALA H 3.192 . 4.466 4.530 4.411 4.587 0.121 1 0 "[ . 1 . 2]" 1
305 1 43 ARG HA 1 43 ARG QD 3.122 . 4.340 3.918 1.881 4.222 0.023 18 0 "[ . 1 . 2]" 1
306 1 43 ARG HA 1 43 ARG QG 2.516 . 3.307 2.396 2.205 2.672 . 0 0 "[ . 1 . 2]" 1
307 1 43 ARG HA 1 44 ALA H 2.144 . 2.718 2.217 2.124 2.406 . 0 0 "[ . 1 . 2]" 1
308 1 43 ARG QB 1 43 ARG QD 2.853 . 3.870 2.217 2.077 2.550 . 0 0 "[ . 1 . 2]" 1
309 1 43 ARG QB 1 44 ALA H 2.852 . 3.869 2.913 2.202 3.685 . 0 0 "[ . 1 . 2]" 1
310 1 43 ARG QD 1 43 ARG HE 2.622 . 3.482 2.468 2.272 2.495 . 0 0 "[ . 1 . 2]" 1
311 1 43 ARG HE 1 43 ARG QG 3.021 . 4.162 2.375 2.234 2.609 . 0 0 "[ . 1 . 2]" 1
312 1 43 ARG QG 1 44 ALA H 2.962 . 4.059 3.503 2.248 3.926 . 0 0 "[ . 1 . 2]" 1
313 1 44 ALA H 1 44 ALA MB 2.504 . 3.288 2.424 2.254 2.731 . 0 0 "[ . 1 . 2]" 1
314 1 44 ALA H 1 45 ASN H 3.029 . 4.176 3.325 1.939 4.260 0.084 11 0 "[ . 1 . 2]" 1
315 1 44 ALA HA 1 44 ALA MB 2.463 . 3.221 2.131 2.127 2.134 . 0 0 "[ . 1 . 2]" 1
316 1 44 ALA HA 1 45 ASN H 2.404 . 3.126 2.528 2.116 3.386 0.260 13 0 "[ . 1 . 2]" 1
317 1 45 ASN H 1 45 ASN QB 3.040 . 4.195 2.606 2.305 3.272 . 0 0 "[ . 1 . 2]" 1
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