NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
513665 |
2law   |
17538 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2law
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 297
_Distance_constraint_stats_list.Viol_count 747
_Distance_constraint_stats_list.Viol_total 470.262
_Distance_constraint_stats_list.Viol_max 0.283
_Distance_constraint_stats_list.Viol_rms 0.0196
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0040
_Distance_constraint_stats_list.Viol_average_violations_only 0.0315
_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 5 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 PRO 0.543 0.036 13 0 "[ . 1 . 2]"
1 7 LEU 1.733 0.052 5 0 "[ . 1 . 2]"
1 8 PRO 5.678 0.087 3 0 "[ . 1 . 2]"
1 9 ASP 0.066 0.011 11 0 "[ . 1 . 2]"
1 10 GLY 0.049 0.011 11 0 "[ . 1 . 2]"
1 11 TRP 7.849 0.104 7 0 "[ . 1 . 2]"
1 12 GLU 1.043 0.050 14 0 "[ . 1 . 2]"
1 13 GLN 1.166 0.050 14 0 "[ . 1 . 2]"
1 14 ALA 0.046 0.010 15 0 "[ . 1 . 2]"
1 15 MET 0.032 0.007 10 0 "[ . 1 . 2]"
1 16 THR 0.148 0.016 8 0 "[ . 1 . 2]"
1 17 GLN 0.465 0.042 12 0 "[ . 1 . 2]"
1 18 ASP 0.957 0.042 12 0 "[ . 1 . 2]"
1 19 GLY 0.495 0.040 10 0 "[ . 1 . 2]"
1 20 GLU 1.041 0.048 3 0 "[ . 1 . 2]"
1 21 ILE 0.243 0.018 12 0 "[ . 1 . 2]"
1 22 TYR 1.547 0.050 18 0 "[ . 1 . 2]"
1 23 TYR 2.525 0.104 7 0 "[ . 1 . 2]"
1 24 ILE 0.276 0.014 14 0 "[ . 1 . 2]"
1 25 ASN 0.006 0.006 7 0 "[ . 1 . 2]"
1 26 HIS 0.154 0.011 6 0 "[ . 1 . 2]"
1 27 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 ASN 0.497 0.041 2 0 "[ . 1 . 2]"
1 29 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 30 THR 1.736 0.116 16 0 "[ . 1 . 2]"
1 31 THR 1.736 0.116 16 0 "[ . 1 . 2]"
1 32 SER 0.032 0.008 19 0 "[ . 1 . 2]"
1 33 TRP 0.045 0.008 3 0 "[ . 1 . 2]"
1 34 LEU 1.816 0.045 3 0 "[ . 1 . 2]"
1 35 ASP 0.935 0.035 4 0 "[ . 1 . 2]"
1 36 PRO 6.685 0.283 1 0 "[ . 1 . 2]"
1 37 ARG 7.201 0.283 1 0 "[ . 1 . 2]"
1 38 LEU 0.283 0.024 19 0 "[ . 1 . 2]"
2 1 THR 0.000 0.000 . 0 "[ . 1 . 2]"
2 3 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
2 6 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
2 10 GLU 0.000 0.000 . 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 5 GLY HA3 1 6 PRO HD2 3.661 . 5.324 3.624 3.138 4.195 . 0 0 "[ . 1 . 2]" 1
2 1 6 PRO HB2 1 7 LEU H 3.804 2.032 5.576 4.002 3.850 4.164 . 0 0 "[ . 1 . 2]" 1
3 1 6 PRO HD2 1 7 LEU H 3.900 2.054 5.746 4.561 4.361 4.715 . 0 0 "[ . 1 . 2]" 1
4 1 6 PRO HD3 1 7 LEU H 4.349 2.157 6.541 5.482 5.285 5.631 . 0 0 "[ . 1 . 2]" 1
5 1 6 PRO HD3 1 37 ARG H 4.767 2.254 7.280 7.308 7.301 7.316 0.036 13 0 "[ . 1 . 2]" 1
6 1 7 LEU HA 1 8 PRO HD2 3.721 2.013 5.429 3.217 3.128 3.299 . 0 0 "[ . 1 . 2]" 1
7 1 7 LEU HA 1 8 PRO HD3 3.937 2.062 5.812 2.033 2.024 2.041 0.038 17 0 "[ . 1 . 2]" 1
8 1 7 LEU HB2 1 8 PRO HD2 2.975 . 4.110 3.403 3.341 3.508 . 0 0 "[ . 1 . 2]" 1
9 1 7 LEU HB2 1 8 PRO HD3 2.829 . 3.851 3.796 3.679 3.856 0.005 20 0 "[ . 1 . 2]" 1
10 1 7 LEU MD1 1 8 PRO HD2 4.385 2.166 6.604 4.117 3.767 4.329 . 0 0 "[ . 1 . 2]" 1
11 1 7 LEU MD1 1 8 PRO HD3 3.689 2.005 5.372 3.212 2.901 3.404 . 0 0 "[ . 1 . 2]" 1
12 1 7 LEU MD1 1 11 TRP H 4.959 2.298 7.620 4.136 3.997 4.386 . 0 0 "[ . 1 . 2]" 1
13 1 7 LEU MD1 1 11 TRP HB2 5.337 2.386 8.289 6.258 6.220 6.314 . 0 0 "[ . 1 . 2]" 1
14 1 7 LEU MD1 1 11 TRP HD1 4.661 2.229 7.092 5.502 5.399 5.605 . 0 0 "[ . 1 . 2]" 1
15 1 7 LEU MD1 1 11 TRP HE3 4.916 2.288 7.544 6.314 6.255 6.345 . 0 0 "[ . 1 . 2]" 1
16 1 7 LEU MD1 1 36 PRO HG3 4.054 2.089 6.018 5.108 4.828 5.266 . 0 0 "[ . 1 . 2]" 1
17 1 7 LEU MD2 1 8 PRO HD2 4.420 2.174 6.667 4.557 4.493 4.636 . 0 0 "[ . 1 . 2]" 1
18 1 7 LEU MD2 1 8 PRO HD3 4.446 2.180 6.713 4.689 4.654 4.723 . 0 0 "[ . 1 . 2]" 1
19 1 7 LEU MD2 1 11 TRP H 4.708 2.240 7.176 2.340 2.235 2.703 0.005 3 0 "[ . 1 . 2]" 1
20 1 7 LEU MD2 1 11 TRP HB2 4.716 2.242 7.190 4.593 4.531 4.738 . 0 0 "[ . 1 . 2]" 1
21 1 7 LEU MD2 1 11 TRP HD1 5.174 2.348 8.001 4.493 4.395 4.605 . 0 0 "[ . 1 . 2]" 1
22 1 7 LEU MD2 1 11 TRP HE3 4.896 2.284 7.508 5.509 5.443 5.623 . 0 0 "[ . 1 . 2]" 1
23 1 7 LEU HG 1 8 PRO HD2 3.757 2.021 5.494 3.839 3.647 4.008 . 0 0 "[ . 1 . 2]" 1
24 1 7 LEU HG 1 8 PRO HD3 2.788 . 3.779 3.792 3.784 3.799 0.020 9 0 "[ . 1 . 2]" 1
25 1 7 LEU HG 1 11 TRP H 5.132 2.338 7.926 3.002 2.833 3.344 . 0 0 "[ . 1 . 2]" 1
26 1 7 LEU HG 1 11 TRP HB2 3.768 2.023 5.512 5.033 4.976 5.104 . 0 0 "[ . 1 . 2]" 1
27 1 7 LEU HG 1 11 TRP HD1 3.974 2.071 5.876 4.770 4.675 4.878 . 0 0 "[ . 1 . 2]" 1
28 1 7 LEU HG 1 11 TRP HE3 3.593 . 5.203 5.244 5.231 5.254 0.052 5 0 "[ . 1 . 2]" 1
29 1 8 PRO HA 1 9 ASP H 3.208 . 4.523 3.543 3.519 3.567 . 0 0 "[ . 1 . 2]" 1
30 1 8 PRO HA 1 11 TRP HD1 3.638 . 5.282 5.181 5.007 5.265 . 0 0 "[ . 1 . 2]" 1
31 1 8 PRO HB2 1 9 ASP H 3.783 2.027 5.540 2.226 2.019 2.656 0.008 12 0 "[ . 1 . 2]" 1
32 1 8 PRO HB2 1 11 TRP HD1 3.803 2.031 5.574 3.529 3.487 3.598 . 0 0 "[ . 1 . 2]" 1
33 1 8 PRO HB2 1 11 TRP HE1 4.404 2.170 6.638 2.111 2.100 2.125 0.070 3 0 "[ . 1 . 2]" 1
34 1 8 PRO HB2 1 23 TYR QD 4.953 2.297 7.609 6.316 6.233 6.368 . 0 0 "[ . 1 . 2]" 1
35 1 8 PRO HB2 1 23 TYR QE 4.466 2.185 6.748 6.768 6.760 6.779 0.031 18 0 "[ . 1 . 2]" 1
36 1 8 PRO HB3 1 9 ASP H 4.218 2.127 6.309 3.652 3.508 3.945 . 0 0 "[ . 1 . 2]" 1
37 1 8 PRO HB3 1 11 TRP H 4.466 2.185 6.748 6.724 6.598 6.761 0.013 4 0 "[ . 1 . 2]" 1
38 1 8 PRO HB3 1 11 TRP HD1 3.501 . 5.040 5.121 5.113 5.127 0.087 3 0 "[ . 1 . 2]" 1
39 1 8 PRO HD2 1 11 TRP HD1 4.183 2.119 6.246 2.733 2.606 2.848 . 0 0 "[ . 1 . 2]" 1
40 1 8 PRO HD2 1 36 PRO HG2 4.280 2.142 6.418 2.816 2.677 2.926 . 0 0 "[ . 1 . 2]" 1
41 1 8 PRO HD2 1 36 PRO HG3 4.777 2.256 7.297 3.628 3.451 3.772 . 0 0 "[ . 1 . 2]" 1
42 1 8 PRO HD2 1 37 ARG HA 3.678 2.003 5.352 5.198 4.857 5.364 0.011 6 0 "[ . 1 . 2]" 1
43 1 8 PRO HD2 1 37 ARG HB3 3.981 2.072 5.889 4.398 3.824 4.869 . 0 0 "[ . 1 . 2]" 1
44 1 8 PRO HD3 1 36 PRO HB2 4.868 2.277 7.458 4.242 4.086 4.372 . 0 0 "[ . 1 . 2]" 1
45 1 8 PRO HD3 1 36 PRO HG2 4.684 2.235 7.134 2.216 2.204 2.228 0.031 16 0 "[ . 1 . 2]" 1
46 1 8 PRO HD3 1 36 PRO HG3 4.445 2.180 6.710 3.614 3.456 3.783 . 0 0 "[ . 1 . 2]" 1
47 1 8 PRO HD3 1 37 ARG HA 4.189 2.120 6.257 3.752 3.291 4.079 . 0 0 "[ . 1 . 2]" 1
48 1 8 PRO HD3 1 37 ARG HB3 3.514 . 5.064 2.653 2.076 3.118 . 0 0 "[ . 1 . 2]" 1
49 1 8 PRO HG2 1 9 ASP H 4.222 2.128 6.317 3.740 3.633 3.910 . 0 0 "[ . 1 . 2]" 1
50 1 8 PRO HG2 1 11 TRP H 4.643 2.225 7.061 5.722 5.623 5.811 . 0 0 "[ . 1 . 2]" 1
51 1 8 PRO HG2 1 11 TRP HD1 3.890 2.052 5.729 4.431 4.381 4.485 . 0 0 "[ . 1 . 2]" 1
52 1 8 PRO HG2 1 11 TRP HE1 5.441 2.409 8.472 2.361 2.355 2.368 0.054 16 0 "[ . 1 . 2]" 1
53 1 8 PRO HG2 1 23 TYR QD 4.518 2.196 6.840 4.910 4.816 4.988 . 0 0 "[ . 1 . 2]" 1
54 1 8 PRO HG2 1 36 PRO HG2 3.673 2.002 5.345 2.002 1.985 2.094 0.016 9 0 "[ . 1 . 2]" 1
55 1 8 PRO HG2 1 36 PRO HG3 3.912 2.057 5.768 3.017 2.947 3.064 . 0 0 "[ . 1 . 2]" 1
56 1 8 PRO HG3 1 9 ASP H 3.878 2.049 5.707 4.328 4.287 4.410 . 0 0 "[ . 1 . 2]" 1
57 1 8 PRO HG3 1 11 TRP HD1 3.720 2.012 5.428 5.390 5.347 5.430 0.002 18 0 "[ . 1 . 2]" 1
58 1 8 PRO HG3 1 11 TRP HE1 4.576 2.210 6.942 3.818 3.769 3.856 . 0 0 "[ . 1 . 2]" 1
59 1 8 PRO HG3 1 36 PRO HG2 3.482 . 5.006 2.425 2.376 2.492 . 0 0 "[ . 1 . 2]" 1
60 1 8 PRO HG3 1 36 PRO HG3 3.654 . 5.310 4.054 4.047 4.061 . 0 0 "[ . 1 . 2]" 1
61 1 9 ASP H 1 10 GLY H 4.005 2.078 5.932 2.113 2.067 2.201 0.011 11 0 "[ . 1 . 2]" 1
62 1 9 ASP HA 1 10 GLY H 3.944 2.064 5.824 3.299 3.289 3.312 . 0 0 "[ . 1 . 2]" 1
63 1 9 ASP HB2 1 10 GLY H 3.551 . 5.129 3.432 3.395 3.516 . 0 0 "[ . 1 . 2]" 1
64 1 9 ASP HB3 1 10 GLY H 3.605 . 5.224 4.238 4.131 4.321 . 0 0 "[ . 1 . 2]" 1
65 1 10 GLY H 1 11 TRP H 4.088 2.101 6.078 2.471 2.301 2.574 . 0 0 "[ . 1 . 2]" 1
66 1 10 GLY HA2 1 11 TRP H 4.848 2.273 7.424 2.619 2.515 2.885 . 0 0 "[ . 1 . 2]" 1
67 1 10 GLY HA3 1 11 TRP H 4.640 2.225 7.055 3.546 3.501 3.564 . 0 0 "[ . 1 . 2]" 1
68 1 11 TRP H 1 12 GLU H 3.839 2.040 5.639 4.534 4.499 4.606 . 0 0 "[ . 1 . 2]" 1
69 1 11 TRP HA 1 12 GLU H 4.120 2.105 6.135 2.539 2.487 2.571 . 0 0 "[ . 1 . 2]" 1
70 1 11 TRP HA 1 26 HIS H 4.334 2.154 6.515 4.948 4.441 5.345 . 0 0 "[ . 1 . 2]" 1
71 1 11 TRP HB2 1 12 GLU H 3.978 2.072 5.884 2.482 2.424 2.701 . 0 0 "[ . 1 . 2]" 1
72 1 11 TRP HB2 1 36 PRO HG2 4.674 2.232 7.115 7.055 6.900 7.125 0.011 9 0 "[ . 1 . 2]" 1
73 1 11 TRP HB2 1 36 PRO HG3 4.703 2.239 7.167 6.314 6.189 6.413 . 0 0 "[ . 1 . 2]" 1
74 1 11 TRP HB3 1 12 GLU H 4.090 2.098 6.082 3.740 3.663 3.907 . 0 0 "[ . 1 . 2]" 1
75 1 11 TRP HD1 1 36 PRO HG2 4.355 2.159 6.551 5.348 5.248 5.412 . 0 0 "[ . 1 . 2]" 1
76 1 11 TRP HD1 1 36 PRO HG3 4.447 2.180 6.714 5.590 5.437 5.727 . 0 0 "[ . 1 . 2]" 1
77 1 11 TRP HE1 1 25 ASN HB2 4.538 2.201 6.875 4.369 4.194 4.613 . 0 0 "[ . 1 . 2]" 1
78 1 11 TRP HE1 1 25 ASN HB3 4.736 2.247 7.225 5.531 5.221 5.934 . 0 0 "[ . 1 . 2]" 1
79 1 11 TRP HE1 1 25 ASN HD21 3.985 2.073 5.896 3.699 3.035 5.902 0.006 7 0 "[ . 1 . 2]" 1
80 1 11 TRP HE1 1 36 PRO HG2 4.663 2.230 7.096 3.719 3.657 3.767 . 0 0 "[ . 1 . 2]" 1
81 1 11 TRP HE1 1 36 PRO HG3 4.242 2.133 6.351 3.928 3.755 4.077 . 0 0 "[ . 1 . 2]" 1
82 1 11 TRP HE1 1 37 ARG HB3 4.480 2.188 6.773 6.246 5.743 6.783 0.010 8 0 "[ . 1 . 2]" 1
83 1 11 TRP HE3 1 22 TYR QE 3.758 2.021 5.494 5.533 5.519 5.544 0.050 18 0 "[ . 1 . 2]" 1
84 1 11 TRP HE3 1 23 TYR HA 4.543 2.202 6.883 3.459 3.359 3.664 . 0 0 "[ . 1 . 2]" 1
85 1 11 TRP HE3 1 23 TYR HB2 4.560 2.206 6.914 4.472 4.352 4.556 . 0 0 "[ . 1 . 2]" 1
86 1 11 TRP HE3 1 23 TYR HB3 4.139 2.109 6.168 2.929 2.826 3.006 . 0 0 "[ . 1 . 2]" 1
87 1 11 TRP HE3 1 24 ILE H 4.205 2.124 6.286 2.624 2.494 2.881 . 0 0 "[ . 1 . 2]" 1
88 1 11 TRP HE3 1 25 ASN HB3 4.692 2.237 7.147 4.183 3.907 4.339 . 0 0 "[ . 1 . 2]" 1
89 1 11 TRP HE3 1 28 ASN HB2 3.512 . 5.060 5.085 5.072 5.100 0.041 2 0 "[ . 1 . 2]" 1
90 1 11 TRP HE3 1 28 ASN HB3 5.441 2.409 8.472 6.291 5.976 6.435 . 0 0 "[ . 1 . 2]" 1
91 1 11 TRP HE3 1 30 THR MG 5.262 2.368 8.156 5.730 5.213 6.664 . 0 0 "[ . 1 . 2]" 1
92 1 11 TRP HE3 1 36 PRO HG2 5.174 2.348 8.001 6.192 6.044 6.291 . 0 0 "[ . 1 . 2]" 1
93 1 11 TRP HE3 1 36 PRO HG3 4.441 2.179 6.704 4.961 4.895 5.021 . 0 0 "[ . 1 . 2]" 1
94 1 11 TRP HH2 1 31 THR HA 4.411 2.172 6.650 5.575 4.955 6.366 . 0 0 "[ . 1 . 2]" 1
95 1 11 TRP HH2 1 32 SER HB2 4.002 2.077 5.926 3.052 2.451 3.487 . 0 0 "[ . 1 . 2]" 1
96 1 11 TRP HZ2 1 23 TYR HA 4.300 2.146 6.455 6.545 6.537 6.558 0.104 7 0 "[ . 1 . 2]" 1
97 1 11 TRP HZ2 1 25 ASN HB3 4.723 2.244 7.202 5.651 5.333 6.060 . 0 0 "[ . 1 . 2]" 1
98 1 11 TRP HZ2 1 30 THR MG 4.426 2.175 6.677 5.459 4.605 6.055 . 0 0 "[ . 1 . 2]" 1
99 1 11 TRP HZ2 1 36 PRO HG2 4.284 2.142 6.425 3.167 3.072 3.231 . 0 0 "[ . 1 . 2]" 1
100 1 11 TRP HZ2 1 36 PRO HG3 4.339 2.155 6.522 2.345 2.216 2.463 . 0 0 "[ . 1 . 2]" 1
101 1 11 TRP HZ3 1 23 TYR HB2 3.746 2.018 5.474 2.919 2.826 3.000 . 0 0 "[ . 1 . 2]" 1
102 1 11 TRP HZ3 1 23 TYR HB3 3.811 2.033 5.589 2.071 2.019 2.184 0.014 16 0 "[ . 1 . 2]" 1
103 1 11 TRP HZ3 1 31 THR HA 4.086 2.097 6.075 3.978 3.368 4.760 . 0 0 "[ . 1 . 2]" 1
104 1 12 GLU H 1 24 ILE H 3.734 2.015 5.452 3.322 2.999 3.489 . 0 0 "[ . 1 . 2]" 1
105 1 12 GLU H 1 25 ASN HA 4.163 2.115 6.211 3.752 3.558 3.945 . 0 0 "[ . 1 . 2]" 1
106 1 12 GLU HA 1 13 GLN H 3.232 . 4.564 1.977 1.923 2.050 . 0 0 "[ . 1 . 2]" 1
107 1 12 GLU HB2 1 13 GLN H 2.734 . 3.684 3.726 3.716 3.734 0.050 14 0 "[ . 1 . 2]" 1
108 1 12 GLU HB2 1 14 ALA MB 4.394 2.168 6.619 5.153 4.453 5.569 . 0 0 "[ . 1 . 2]" 1
109 1 12 GLU HB2 1 22 TYR QD 4.640 2.225 7.055 7.065 7.058 7.077 0.021 14 0 "[ . 1 . 2]" 1
110 1 12 GLU HG2 1 13 GLN H 3.755 2.020 5.490 4.052 3.825 4.193 . 0 0 "[ . 1 . 2]" 1
111 1 12 GLU HG2 1 14 ALA MB 5.052 2.320 7.784 3.449 2.825 3.925 . 0 0 "[ . 1 . 2]" 1
112 1 12 GLU HG2 1 24 ILE MD 4.573 2.209 6.937 4.663 4.051 5.147 . 0 0 "[ . 1 . 2]" 1
113 1 12 GLU HG2 1 24 ILE MG 4.724 2.244 7.205 6.592 6.241 6.914 . 0 0 "[ . 1 . 2]" 1
114 1 12 GLU HG3 1 13 GLN H 3.823 2.036 5.610 2.782 2.484 2.954 . 0 0 "[ . 1 . 2]" 1
115 1 12 GLU HG3 1 14 ALA MB 4.194 2.122 6.267 2.564 2.118 2.982 0.004 5 0 "[ . 1 . 2]" 1
116 1 13 GLN HA 1 14 ALA H 3.048 . 4.238 2.125 2.072 2.199 . 0 0 "[ . 1 . 2]" 1
117 1 13 GLN HA 1 23 TYR HA 4.140 2.109 6.170 2.806 2.653 2.983 . 0 0 "[ . 1 . 2]" 1
118 1 13 GLN HA 1 24 ILE H 3.348 . 4.770 4.076 3.893 4.261 . 0 0 "[ . 1 . 2]" 1
119 1 13 GLN HB2 1 14 ALA H 4.217 2.127 6.307 4.304 4.114 4.483 . 0 0 "[ . 1 . 2]" 1
120 1 13 GLN HB2 1 21 ILE MD 3.961 2.068 5.854 4.752 3.912 5.454 . 0 0 "[ . 1 . 2]" 1
121 1 13 GLN HB2 1 21 ILE MG 4.117 2.104 6.131 5.734 5.396 5.986 . 0 0 "[ . 1 . 2]" 1
122 1 13 GLN HB2 1 23 TYR QD 4.088 2.097 6.078 3.422 3.017 3.665 . 0 0 "[ . 1 . 2]" 1
123 1 13 GLN HB2 1 23 TYR QE 4.195 2.122 6.269 2.889 2.767 3.134 . 0 0 "[ . 1 . 2]" 1
124 1 13 GLN HB3 1 14 ALA H 3.993 2.075 5.911 4.386 4.269 4.488 . 0 0 "[ . 1 . 2]" 1
125 1 13 GLN HB3 1 23 TYR QD 3.748 2.019 5.477 4.775 4.169 5.043 . 0 0 "[ . 1 . 2]" 1
126 1 13 GLN HB3 1 23 TYR QE 3.876 2.048 5.703 3.912 3.441 4.253 . 0 0 "[ . 1 . 2]" 1
127 1 13 GLN HB3 1 34 LEU MD2 4.726 2.244 7.207 7.223 7.211 7.237 0.030 2 0 "[ . 1 . 2]" 1
128 1 13 GLN HE21 1 21 ILE MD 4.348 2.157 6.539 3.550 2.689 4.883 . 0 0 "[ . 1 . 2]" 1
129 1 13 GLN HE21 1 21 ILE MG 5.228 2.360 8.096 4.142 2.356 6.240 0.005 20 0 "[ . 1 . 2]" 1
130 1 13 GLN HE22 1 21 ILE MD 4.234 2.131 6.337 3.510 2.570 4.738 . 0 0 "[ . 1 . 2]" 1
131 1 13 GLN HE22 1 21 ILE MG 4.510 2.195 6.826 4.157 3.116 6.109 . 0 0 "[ . 1 . 2]" 1
132 1 13 GLN HG2 1 14 ALA H 3.290 . 4.668 3.199 2.892 3.732 . 0 0 "[ . 1 . 2]" 1
133 1 13 GLN HG2 1 23 TYR QD 3.867 2.046 5.687 4.489 3.670 5.126 . 0 0 "[ . 1 . 2]" 1
134 1 13 GLN HG2 1 23 TYR QE 3.923 2.059 5.787 3.852 3.223 4.332 . 0 0 "[ . 1 . 2]" 1
135 1 13 GLN HG3 1 14 ALA H 3.399 . 4.859 4.302 3.305 4.853 . 0 0 "[ . 1 . 2]" 1
136 1 13 GLN HG3 1 21 ILE MD 4.165 2.115 6.215 3.025 2.260 3.788 . 0 0 "[ . 1 . 2]" 1
137 1 13 GLN HG3 1 21 ILE MG 4.525 2.198 6.851 4.048 3.683 4.431 . 0 0 "[ . 1 . 2]" 1
138 1 14 ALA H 1 22 TYR H 3.966 2.069 5.863 2.860 2.412 3.304 . 0 0 "[ . 1 . 2]" 1
139 1 14 ALA H 1 23 TYR HA 4.363 2.161 6.564 4.235 3.702 4.532 . 0 0 "[ . 1 . 2]" 1
140 1 14 ALA HA 1 15 MET H 3.691 2.006 5.377 2.265 2.180 2.318 . 0 0 "[ . 1 . 2]" 1
141 1 14 ALA MB 1 15 MET H 3.642 . 5.290 2.653 2.547 2.904 . 0 0 "[ . 1 . 2]" 1
142 1 14 ALA MB 1 16 THR MG 6.000 2.538 9.462 5.056 3.564 5.615 . 0 0 "[ . 1 . 2]" 1
143 1 14 ALA MB 1 22 TYR QD 4.293 2.144 6.441 3.580 3.040 4.092 . 0 0 "[ . 1 . 2]" 1
144 1 14 ALA MB 1 22 TYR QE 4.581 2.211 6.951 2.723 2.317 3.282 . 0 0 "[ . 1 . 2]" 1
145 1 14 ALA MB 1 24 ILE HG12 3.582 . 5.184 4.652 3.748 5.046 . 0 0 "[ . 1 . 2]" 1
146 1 14 ALA MB 1 24 ILE HG13 4.136 2.108 6.164 5.792 4.819 6.175 0.010 15 0 "[ . 1 . 2]" 1
147 1 14 ALA MB 1 24 ILE MG 3.728 2.014 5.442 5.053 4.444 5.450 0.008 18 0 "[ . 1 . 2]" 1
148 1 14 ALA MB 2 10 GLU HA 4.385 2.166 6.604 4.510 3.799 5.238 . 0 0 "[ . 1 . 2]" 1
149 1 15 MET H 1 16 THR H 3.385 . 4.834 4.305 4.221 4.443 . 0 0 "[ . 1 . 2]" 1
150 1 15 MET H 1 22 TYR QD 4.398 2.169 6.628 5.720 5.264 6.232 . 0 0 "[ . 1 . 2]" 1
151 1 15 MET HA 1 16 THR H 3.502 . 5.043 2.119 2.068 2.185 . 0 0 "[ . 1 . 2]" 1
152 1 15 MET HA 1 21 ILE HA 4.045 2.087 6.003 2.441 2.080 2.877 0.007 10 0 "[ . 1 . 2]" 1
153 1 15 MET HA 1 22 TYR H 4.787 2.258 7.315 3.686 3.089 4.145 . 0 0 "[ . 1 . 2]" 1
154 1 15 MET HA 1 22 TYR QD 4.244 2.133 6.355 4.834 4.187 5.513 . 0 0 "[ . 1 . 2]" 1
155 1 15 MET HA 1 22 TYR QE 4.236 2.131 6.340 5.666 5.133 6.342 0.002 20 0 "[ . 1 . 2]" 1
156 1 15 MET HB2 1 16 THR H 3.981 2.073 5.890 4.330 4.196 4.449 . 0 0 "[ . 1 . 2]" 1
157 1 15 MET HB2 1 21 ILE MG 4.906 2.286 7.525 4.961 4.046 6.966 . 0 0 "[ . 1 . 2]" 1
158 1 15 MET HB3 1 16 THR H 4.110 2.102 6.118 3.598 3.268 3.835 . 0 0 "[ . 1 . 2]" 1
159 1 15 MET ME 1 16 THR H 4.149 2.111 6.187 5.583 3.885 6.194 0.007 5 0 "[ . 1 . 2]" 1
160 1 15 MET HG2 1 16 THR H 3.863 2.045 5.681 4.855 4.247 5.681 . 0 0 "[ . 1 . 2]" 1
161 1 16 THR H 1 20 GLU H 3.911 2.118 5.766 2.932 2.396 3.164 . 0 0 "[ . 1 . 2]" 1
162 1 16 THR H 1 21 ILE HA 2.882 . 3.945 3.451 3.233 3.708 . 0 0 "[ . 1 . 2]" 1
163 1 16 THR MG 1 18 ASP H 4.016 2.080 5.951 2.748 2.165 4.358 . 0 0 "[ . 1 . 2]" 1
164 1 16 THR MG 1 19 GLY H 4.840 2.271 7.409 2.773 2.269 4.284 0.002 7 0 "[ . 1 . 2]" 1
165 1 16 THR MG 1 20 GLU HB2 4.217 2.127 6.306 2.176 2.111 2.401 0.016 8 0 "[ . 1 . 2]" 1
166 1 16 THR MG 1 20 GLU HB3 4.007 2.079 5.936 3.344 3.104 3.592 . 0 0 "[ . 1 . 2]" 1
167 1 16 THR MG 1 22 TYR QD 4.002 2.077 5.927 2.853 2.072 3.499 0.005 2 0 "[ . 1 . 2]" 1
168 1 16 THR MG 1 22 TYR QE 4.277 2.141 6.414 4.296 3.311 4.886 . 0 0 "[ . 1 . 2]" 1
169 1 16 THR MG 1 33 TRP HH2 4.129 2.107 6.152 4.079 3.614 4.419 . 0 0 "[ . 1 . 2]" 1
170 1 16 THR MG 1 33 TRP HZ2 4.239 2.132 6.346 6.056 5.610 6.354 0.007 2 0 "[ . 1 . 2]" 1
171 1 17 GLN HB2 1 18 ASP H 2.216 . 2.767 2.766 2.599 2.795 0.028 8 0 "[ . 1 . 2]" 1
172 1 17 GLN HB3 1 18 ASP H 2.999 . 4.153 3.888 3.701 3.992 . 0 0 "[ . 1 . 2]" 1
173 1 17 GLN HG2 1 18 ASP H 3.396 . 4.854 4.343 3.899 4.896 0.042 12 0 "[ . 1 . 2]" 1
174 1 18 ASP HA 1 19 GLY H 3.627 . 5.263 3.382 3.336 3.400 . 0 0 "[ . 1 . 2]" 1
175 1 18 ASP HB2 1 19 GLY H 4.181 2.119 6.243 3.983 3.826 4.059 . 0 0 "[ . 1 . 2]" 1
176 1 18 ASP HB3 1 19 GLY H 2.349 . 3.003 3.027 3.018 3.043 0.040 10 0 "[ . 1 . 2]" 1
177 1 19 GLY H 1 20 GLU H 3.253 . 4.601 2.341 2.198 2.499 . 0 0 "[ . 1 . 2]" 1
178 1 19 GLY HA2 1 20 GLU H 3.661 . 5.323 2.726 2.582 2.840 . 0 0 "[ . 1 . 2]" 1
179 1 19 GLY HA3 1 20 GLU H 3.255 . 4.605 3.533 3.485 3.576 . 0 0 "[ . 1 . 2]" 1
180 1 20 GLU H 1 21 ILE H 3.722 2.013 5.431 4.337 4.252 4.411 . 0 0 "[ . 1 . 2]" 1
181 1 20 GLU HA 1 21 ILE H 3.345 . 4.764 2.206 2.134 2.269 . 0 0 "[ . 1 . 2]" 1
182 1 20 GLU HB2 1 21 ILE H 3.546 . 5.120 4.127 3.988 4.274 . 0 0 "[ . 1 . 2]" 1
183 1 20 GLU HB2 1 22 TYR QE 4.709 2.241 7.177 6.833 6.299 7.184 0.007 10 0 "[ . 1 . 2]" 1
184 1 20 GLU HB2 1 33 TRP HH2 4.439 2.178 6.701 4.491 3.709 4.968 . 0 0 "[ . 1 . 2]" 1
185 1 20 GLU HB3 1 21 ILE H 3.327 . 4.733 3.039 2.814 3.313 . 0 0 "[ . 1 . 2]" 1
186 1 20 GLU HB3 1 22 TYR QE 4.779 2.257 7.302 7.328 7.312 7.349 0.048 3 0 "[ . 1 . 2]" 1
187 1 20 GLU HB3 1 33 TRP HH2 3.809 2.036 5.584 5.241 4.635 5.588 0.004 3 0 "[ . 1 . 2]" 1
188 1 20 GLU HB3 1 34 LEU HG 3.497 . 5.033 5.053 5.040 5.078 0.045 3 0 "[ . 1 . 2]" 1
189 1 21 ILE HA 1 22 TYR H 3.116 . 4.360 2.198 2.148 2.345 . 0 0 "[ . 1 . 2]" 1
190 1 21 ILE HB 1 22 TYR H 4.093 2.098 6.087 3.893 2.826 4.480 . 0 0 "[ . 1 . 2]" 1
191 1 21 ILE MD 1 22 TYR H 4.737 2.247 7.227 5.012 3.180 5.563 . 0 0 "[ . 1 . 2]" 1
192 1 21 ILE MD 1 23 TYR QD 4.759 2.252 7.267 4.733 2.579 5.399 . 0 0 "[ . 1 . 2]" 1
193 1 21 ILE MD 1 23 TYR QE 4.814 2.265 7.363 3.405 2.248 4.699 0.017 3 0 "[ . 1 . 2]" 1
194 1 21 ILE HG12 1 22 TYR H 5.096 2.330 7.863 4.874 3.770 5.138 . 0 0 "[ . 1 . 2]" 1
195 1 21 ILE HG12 1 23 TYR QD 3.640 . 5.286 5.146 4.055 5.304 0.018 12 0 "[ . 1 . 2]" 1
196 1 21 ILE HG12 1 23 TYR QE 3.645 . 5.295 4.333 3.333 4.720 . 0 0 "[ . 1 . 2]" 1
197 1 21 ILE HG13 1 22 TYR H 4.124 2.106 6.143 4.336 3.485 4.818 . 0 0 "[ . 1 . 2]" 1
198 1 21 ILE HG13 1 23 TYR QD 4.319 2.151 6.488 4.158 3.653 5.868 . 0 0 "[ . 1 . 2]" 1
199 1 21 ILE HG13 1 23 TYR QE 4.276 2.141 6.412 3.401 2.640 5.059 . 0 0 "[ . 1 . 2]" 1
200 1 21 ILE MG 1 22 TYR H 4.262 2.137 6.386 4.179 3.948 4.259 . 0 0 "[ . 1 . 2]" 1
201 1 21 ILE MG 1 23 TYR QD 4.321 2.151 6.491 5.478 4.205 6.001 . 0 0 "[ . 1 . 2]" 1
202 1 21 ILE MG 1 23 TYR QE 4.322 2.151 6.493 4.700 3.227 5.261 . 0 0 "[ . 1 . 2]" 1
203 1 22 TYR HA 1 23 TYR H 1.750 . 2.250 2.214 2.184 2.242 . 0 0 "[ . 1 . 2]" 1
204 1 22 TYR QD 1 24 ILE HG12 4.214 2.126 6.301 3.143 2.981 3.461 . 0 0 "[ . 1 . 2]" 1
205 1 22 TYR QD 1 24 ILE HG13 3.964 2.069 5.860 4.767 4.636 5.032 . 0 0 "[ . 1 . 2]" 1
206 1 22 TYR QD 1 24 ILE MG 4.204 2.124 6.284 2.146 2.109 2.306 0.014 14 0 "[ . 1 . 2]" 1
207 1 22 TYR QE 1 24 ILE MG 4.405 2.170 6.640 2.427 2.168 2.666 0.003 14 0 "[ . 1 . 2]" 1
208 1 22 TYR QE 1 31 THR HA 4.927 2.291 7.563 5.508 5.070 5.924 . 0 0 "[ . 1 . 2]" 1
209 1 23 TYR H 1 24 ILE H 4.640 2.225 7.055 4.285 4.210 4.358 . 0 0 "[ . 1 . 2]" 1
210 1 23 TYR H 1 33 TRP HA 4.319 2.151 6.488 3.811 3.549 4.121 . 0 0 "[ . 1 . 2]" 1
211 1 23 TYR HA 1 24 ILE H 3.757 2.021 5.492 2.178 2.153 2.216 . 0 0 "[ . 1 . 2]" 1
212 1 23 TYR HB2 1 24 ILE H 4.401 2.169 6.632 4.520 4.493 4.568 . 0 0 "[ . 1 . 2]" 1
213 1 23 TYR HB3 1 24 ILE H 4.177 2.118 6.236 3.685 3.624 3.769 . 0 0 "[ . 1 . 2]" 1
214 1 23 TYR QD 1 24 ILE H 4.672 2.232 7.111 4.301 4.143 4.415 . 0 0 "[ . 1 . 2]" 1
215 1 23 TYR QD 1 35 ASP HB3 4.674 2.232 7.115 4.143 3.957 4.362 . 0 0 "[ . 1 . 2]" 1
216 1 23 TYR QD 1 36 PRO HD2 4.792 2.260 7.324 3.358 3.259 3.481 . 0 0 "[ . 1 . 2]" 1
217 1 23 TYR QD 1 36 PRO HD3 4.281 2.142 6.420 2.900 2.840 2.965 . 0 0 "[ . 1 . 2]" 1
218 1 23 TYR QD 1 36 PRO HG2 4.403 2.170 6.635 3.718 3.616 3.878 . 0 0 "[ . 1 . 2]" 1
219 1 23 TYR QD 1 36 PRO HG3 4.878 2.279 7.476 3.113 2.977 3.223 . 0 0 "[ . 1 . 2]" 1
220 1 23 TYR QE 1 24 ILE H 4.668 2.231 7.105 6.053 5.945 6.169 . 0 0 "[ . 1 . 2]" 1
221 1 23 TYR QE 1 35 ASP HB3 4.189 2.121 6.258 2.194 2.114 2.397 0.007 8 0 "[ . 1 . 2]" 1
222 1 23 TYR QE 1 36 PRO HD2 4.672 2.232 7.111 2.916 2.731 3.077 . 0 0 "[ . 1 . 2]" 1
223 1 23 TYR QE 1 36 PRO HD3 4.086 2.097 6.075 3.389 3.310 3.454 . 0 0 "[ . 1 . 2]" 1
224 1 24 ILE H 1 25 ASN H 4.436 2.177 6.694 4.398 4.349 4.444 . 0 0 "[ . 1 . 2]" 1
225 1 24 ILE HA 1 25 ASN H 2.974 . 4.109 2.168 2.128 2.223 . 0 0 "[ . 1 . 2]" 1
226 1 24 ILE HA 1 31 THR HA 4.063 2.207 6.034 2.631 2.363 3.043 . 0 0 "[ . 1 . 2]" 1
227 1 24 ILE HA 1 32 SER H 2.670 . 3.570 3.348 2.848 3.578 0.008 19 0 "[ . 1 . 2]" 1
228 1 24 ILE HB 1 26 HIS HD1 3.435 . 4.923 4.925 4.901 4.932 0.009 6 0 "[ . 1 . 2]" 1
229 1 24 ILE HB 1 26 HIS HE1 4.570 2.209 6.932 5.140 4.887 5.418 . 0 0 "[ . 1 . 2]" 1
230 1 24 ILE MD 1 25 ASN H 4.268 2.139 6.397 4.838 4.640 5.012 . 0 0 "[ . 1 . 2]" 1
231 1 24 ILE MD 1 26 HIS H 4.674 2.232 7.115 5.952 5.682 6.212 . 0 0 "[ . 1 . 2]" 1
232 1 24 ILE MD 1 26 HIS HD1 4.396 2.168 6.624 4.559 4.210 4.747 . 0 0 "[ . 1 . 2]" 1
233 1 24 ILE MD 1 26 HIS HE1 4.197 2.122 6.271 3.548 3.399 3.776 . 0 0 "[ . 1 . 2]" 1
234 1 24 ILE MD 1 31 THR MG 4.968 2.300 7.636 3.908 3.711 4.287 . 0 0 "[ . 1 . 2]" 1
235 1 24 ILE HG12 1 25 ASN H 3.523 . 5.079 4.912 4.792 4.978 . 0 0 "[ . 1 . 2]" 1
236 1 24 ILE HG12 1 26 HIS HD1 3.878 2.049 5.708 5.692 5.553 5.719 0.011 6 0 "[ . 1 . 2]" 1
237 1 24 ILE HG12 1 26 HIS HE1 4.228 2.130 6.326 5.484 5.232 5.790 . 0 0 "[ . 1 . 2]" 1
238 1 24 ILE HG13 1 25 ASN H 4.508 2.194 6.822 4.183 3.963 4.300 . 0 0 "[ . 1 . 2]" 1
239 1 24 ILE HG13 1 26 HIS HD1 4.222 2.128 6.317 3.966 3.825 4.016 . 0 0 "[ . 1 . 2]" 1
240 1 24 ILE MG 1 25 ASN H 4.686 2.235 7.136 3.747 3.645 3.838 . 0 0 "[ . 1 . 2]" 1
241 1 24 ILE MG 1 26 HIS HD1 4.699 2.238 7.160 6.020 5.955 6.056 . 0 0 "[ . 1 . 2]" 1
242 1 24 ILE MG 1 26 HIS HE1 4.365 2.161 6.569 5.779 5.531 5.937 . 0 0 "[ . 1 . 2]" 1
243 1 25 ASN H 1 30 THR H 4.260 2.137 5.803 2.844 2.430 3.141 . 0 0 "[ . 1 . 2]" 1
244 1 25 ASN H 1 31 THR HA 4.573 2.209 6.937 4.144 3.834 4.437 . 0 0 "[ . 1 . 2]" 1
245 1 25 ASN HA 1 26 HIS H 3.161 . 4.440 2.164 2.104 2.262 . 0 0 "[ . 1 . 2]" 1
246 1 25 ASN HB2 1 26 HIS H 4.792 2.260 7.324 4.225 3.959 4.334 . 0 0 "[ . 1 . 2]" 1
247 1 25 ASN HB3 1 26 HIS H 4.992 2.306 7.678 3.966 3.781 4.145 . 0 0 "[ . 1 . 2]" 1
248 1 26 HIS H 1 27 LYS H 3.822 2.036 5.607 2.378 2.284 2.454 . 0 0 "[ . 1 . 2]" 1
249 1 26 HIS HA 1 27 LYS H 3.806 2.032 5.580 3.421 3.355 3.477 . 0 0 "[ . 1 . 2]" 1
250 1 26 HIS HB2 1 27 LYS H 3.820 2.035 5.604 3.190 3.070 3.356 . 0 0 "[ . 1 . 2]" 1
251 1 26 HIS HE1 2 6 TYR QE 4.347 2.157 6.538 4.131 3.885 4.431 . 0 0 "[ . 1 . 2]" 1
252 1 27 LYS H 1 28 ASN H 2.955 . 4.074 2.224 2.092 2.428 . 0 0 "[ . 1 . 2]" 1
253 1 27 LYS HA 1 28 ASN H 4.953 2.297 7.609 3.425 3.334 3.564 . 0 0 "[ . 1 . 2]" 1
254 1 27 LYS HB2 1 28 ASN H 4.621 2.220 7.022 3.869 2.925 4.239 . 0 0 "[ . 1 . 2]" 1
255 1 27 LYS HB3 1 28 ASN H 4.753 2.251 7.256 3.359 2.401 4.302 . 0 0 "[ . 1 . 2]" 1
256 1 28 ASN HB2 1 29 LYS H 4.409 2.171 6.647 3.197 3.101 3.466 . 0 0 "[ . 1 . 2]" 1
257 1 28 ASN HB3 1 29 LYS H 4.460 2.183 6.737 3.834 3.449 3.980 . 0 0 "[ . 1 . 2]" 1
258 1 29 LYS HA 1 30 THR H 4.394 2.168 6.621 2.825 2.410 2.954 . 0 0 "[ . 1 . 2]" 1
259 1 29 LYS HB2 1 30 THR H 4.037 2.086 5.989 4.612 4.548 4.651 . 0 0 "[ . 1 . 2]" 1
260 1 30 THR H 2 6 TYR QE 4.997 2.307 7.688 4.258 3.895 4.698 . 0 0 "[ . 1 . 2]" 1
261 1 30 THR HA 1 31 THR H 4.056 2.090 6.022 2.105 2.069 2.202 0.021 16 0 "[ . 1 . 2]" 1
262 1 30 THR HB 1 31 THR H 2.468 . 3.214 3.288 3.244 3.329 0.116 16 0 "[ . 1 . 2]" 1
263 1 30 THR MG 1 31 THR H 4.255 2.136 6.374 3.184 2.115 3.754 0.021 2 0 "[ . 1 . 2]" 1
264 1 31 THR HA 1 32 SER H 3.338 . 4.753 2.141 2.110 2.182 . 0 0 "[ . 1 . 2]" 1
265 1 31 THR HB 1 32 SER H 4.198 2.123 6.273 4.254 4.104 4.410 . 0 0 "[ . 1 . 2]" 1
266 1 31 THR MG 1 32 SER H 4.145 2.110 6.179 2.941 2.604 3.254 . 0 0 "[ . 1 . 2]" 1
267 1 31 THR MG 1 33 TRP HE1 5.010 2.310 7.711 6.499 6.206 6.806 . 0 0 "[ . 1 . 2]" 1
268 1 32 SER HA 1 33 TRP H 3.884 2.050 5.718 2.278 2.220 2.360 . 0 0 "[ . 1 . 2]" 1
269 1 32 SER HB2 1 33 TRP H 4.881 2.280 7.482 4.153 4.029 4.274 . 0 0 "[ . 1 . 2]" 1
270 1 32 SER HB3 1 33 TRP H 3.384 . 4.833 3.892 3.024 4.097 . 0 0 "[ . 1 . 2]" 1
271 1 33 TRP HB2 1 34 LEU H 4.581 2.211 6.951 2.400 2.203 2.628 0.008 3 0 "[ . 1 . 2]" 1
272 1 33 TRP HB2 1 34 LEU MD1 4.486 2.189 6.783 4.934 4.489 5.187 . 0 0 "[ . 1 . 2]" 1
273 1 33 TRP HB2 1 34 LEU MD2 4.276 2.141 6.411 5.082 4.828 5.263 . 0 0 "[ . 1 . 2]" 1
274 1 33 TRP HB3 1 34 LEU H 4.443 2.179 6.707 2.939 2.662 3.267 . 0 0 "[ . 1 . 2]" 1
275 1 33 TRP HB3 1 34 LEU MD1 4.533 2.200 6.866 4.318 4.180 4.425 . 0 0 "[ . 1 . 2]" 1
276 1 33 TRP HB3 1 34 LEU MD2 4.368 2.162 6.574 4.112 3.954 4.242 . 0 0 "[ . 1 . 2]" 1
277 1 33 TRP HE1 2 1 THR MG 4.924 2.290 7.558 5.729 4.749 7.046 . 0 0 "[ . 1 . 2]" 1
278 1 33 TRP HE1 2 3 PRO HB3 4.707 2.240 7.174 4.836 4.707 4.965 . 0 0 "[ . 1 . 2]" 1
279 1 33 TRP HE1 2 3 PRO HD2 4.304 2.147 6.461 5.419 5.283 5.583 . 0 0 "[ . 1 . 2]" 1
280 1 33 TRP HE1 2 3 PRO HD3 4.911 2.287 7.534 3.787 3.664 3.938 . 0 0 "[ . 1 . 2]" 1
281 1 34 LEU HA 1 35 ASP H 6.000 2.538 9.462 2.514 2.503 2.529 0.035 4 0 "[ . 1 . 2]" 1
282 1 34 LEU MD1 1 35 ASP H 4.519 2.197 6.842 3.492 3.346 3.658 . 0 0 "[ . 1 . 2]" 1
283 1 34 LEU MD1 1 37 ARG H 4.772 2.255 7.289 7.312 7.304 7.329 0.040 3 0 "[ . 1 . 2]" 1
284 1 34 LEU MD2 1 35 ASP H 4.421 2.174 6.669 2.169 2.165 2.173 0.009 20 0 "[ . 1 . 2]" 1
285 1 34 LEU HG 1 35 ASP H 4.731 2.246 7.217 4.276 4.242 4.315 . 0 0 "[ . 1 . 2]" 1
286 1 35 ASP HA 1 36 PRO HD3 2.902 . 3.980 1.854 1.816 1.941 0.008 9 0 "[ . 1 . 2]" 1
287 1 35 ASP HB2 1 38 LEU HB2 3.290 2.032 4.666 3.840 3.591 4.101 . 0 0 "[ . 1 . 2]" 1
288 1 35 ASP HB2 1 38 LEU MD1 4.339 2.155 6.522 5.358 4.065 6.441 . 0 0 "[ . 1 . 2]" 1
289 1 35 ASP HB3 1 38 LEU HB2 3.793 2.029 4.885 4.884 4.694 4.908 0.024 19 0 "[ . 1 . 2]" 1
290 1 35 ASP HB3 1 38 LEU MD1 4.593 2.214 6.972 6.001 4.564 6.985 0.013 15 0 "[ . 1 . 2]" 1
291 1 36 PRO HA 1 37 ARG H 1.828 . 2.328 2.607 2.598 2.612 0.283 1 0 "[ . 1 . 2]" 1
292 1 36 PRO HD2 1 37 ARG H 4.041 2.086 5.995 2.293 2.264 2.331 . 0 0 "[ . 1 . 2]" 1
293 1 36 PRO HD3 1 37 ARG H 2.495 . 3.261 3.289 3.284 3.295 0.034 5 0 "[ . 1 . 2]" 1
294 1 36 PRO HG2 1 37 ARG H 4.375 2.163 6.586 3.129 3.024 3.215 . 0 0 "[ . 1 . 2]" 1
295 1 36 PRO HG3 1 37 ARG H 4.681 2.234 7.127 4.132 4.080 4.166 . 0 0 "[ . 1 . 2]" 1
296 1 37 ARG H 1 38 LEU H 3.461 . 4.970 2.264 2.194 2.340 . 0 0 "[ . 1 . 2]" 1
297 1 37 ARG HA 1 38 LEU H 3.686 2.005 5.368 3.337 3.297 3.410 . 0 0 "[ . 1 . 2]" 1
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