NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
513832 |
2lb2   |
17544 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lb2
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 342
_Distance_constraint_stats_list.Viol_count 1087
_Distance_constraint_stats_list.Viol_total 649.915
_Distance_constraint_stats_list.Viol_max 0.272
_Distance_constraint_stats_list.Viol_rms 0.0164
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0030
_Distance_constraint_stats_list.Viol_average_violations_only 0.0239
_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 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 2 LEU 0.454 0.022 24 0 "[ . 1 . 2 .]"
1 3 PRO 2.641 0.065 20 0 "[ . 1 . 2 .]"
1 4 SER 2.772 0.065 20 0 "[ . 1 . 2 .]"
1 5 GLY 3.274 0.081 8 0 "[ . 1 . 2 .]"
1 6 TRP 5.013 0.081 8 0 "[ . 1 . 2 .]"
1 7 GLU 0.782 0.039 20 0 "[ . 1 . 2 .]"
1 8 GLU 1.728 0.072 1 0 "[ . 1 . 2 .]"
1 9 ARG 2.070 0.072 1 0 "[ . 1 . 2 .]"
1 10 LYS 0.513 0.018 16 0 "[ . 1 . 2 .]"
1 11 ASP 0.544 0.017 4 0 "[ . 1 . 2 .]"
1 12 ALA 0.300 0.017 4 0 "[ . 1 . 2 .]"
1 13 LYS 0.086 0.011 14 0 "[ . 1 . 2 .]"
1 14 GLY 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 15 ARG 0.251 0.018 24 0 "[ . 1 . 2 .]"
1 16 THR 0.330 0.018 24 0 "[ . 1 . 2 .]"
1 17 TYR 1.057 0.031 19 0 "[ . 1 . 2 .]"
1 18 TYR 0.679 0.025 20 0 "[ . 1 . 2 .]"
1 19 VAL 2.100 0.051 24 0 "[ . 1 . 2 .]"
1 20 ASN 2.022 0.051 24 0 "[ . 1 . 2 .]"
1 21 HIS 5.082 0.050 24 0 "[ . 1 . 2 .]"
1 22 ASN 1.734 0.041 17 0 "[ . 1 . 2 .]"
1 23 ASN 0.008 0.007 11 0 "[ . 1 . 2 .]"
1 24 ARG 0.178 0.029 23 0 "[ . 1 . 2 .]"
1 25 THR 1.121 0.045 7 0 "[ . 1 . 2 .]"
1 26 THR 1.628 0.045 7 0 "[ . 1 . 2 .]"
1 27 THR 0.835 0.031 19 0 "[ . 1 . 2 .]"
1 28 TRP 0.215 0.018 18 0 "[ . 1 . 2 .]"
1 29 THR 0.017 0.006 22 0 "[ . 1 . 2 .]"
1 30 ARG 0.189 0.014 5 0 "[ . 1 . 2 .]"
1 31 PRO 0.148 0.014 5 0 "[ . 1 . 2 .]"
1 32 ILE 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 33 MET 6.758 0.272 25 0 "[ . 1 . 2 .]"
1 34 GLN 6.655 0.272 25 0 "[ . 1 . 2 .]"
1 35 LEU 0.000 0.000 . 0 "[ . 1 . 2 .]"
2 4 PRO 0.000 0.000 . 0 "[ . 1 . 2 .]"
2 5 PRO 0.000 0.000 . 0 "[ . 1 . 2 .]"
2 7 TYR 0.000 0.000 . 0 "[ . 1 . 2 .]"
2 8 LEU 0.775 0.039 17 0 "[ . 1 . 2 .]"
2 10 GLU 0.036 0.020 19 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 HA3 1 2 LEU H 4.087 2.097 6.076 3.192 2.916 3.461 . 0 0 "[ . 1 . 2 .]" 1
2 1 2 LEU H 1 3 PRO HB3 5.057 2.321 7.793 6.156 5.978 6.386 . 0 0 "[ . 1 . 2 .]" 1
3 1 2 LEU H 1 3 PRO HD2 4.513 2.195 6.831 5.040 4.991 5.083 . 0 0 "[ . 1 . 2 .]" 1
4 1 2 LEU H 1 3 PRO HD3 5.168 2.347 7.990 4.628 4.483 4.798 . 0 0 "[ . 1 . 2 .]" 1
5 1 2 LEU HA 1 3 PRO HD2 5.151 2.343 7.959 2.361 2.326 2.429 0.017 20 0 "[ . 1 . 2 .]" 1
6 1 2 LEU HA 1 3 PRO HD3 4.150 2.111 6.188 2.194 2.104 2.315 0.008 24 0 "[ . 1 . 2 .]" 1
7 1 2 LEU HA 1 31 PRO HG3 4.698 2.238 7.158 5.672 4.788 6.540 . 0 0 "[ . 1 . 2 .]" 1
8 1 2 LEU HB2 1 3 PRO HD2 5.114 2.334 7.747 4.273 4.163 4.443 . 0 0 "[ . 1 . 2 .]" 1
9 1 2 LEU HB2 1 8 GLU H 4.683 2.235 7.132 6.925 6.139 7.151 0.020 24 0 "[ . 1 . 2 .]" 1
10 1 2 LEU HB2 1 18 TYR QD 4.750 2.250 7.250 5.489 4.722 6.025 . 0 0 "[ . 1 . 2 .]" 1
11 1 2 LEU HB2 1 18 TYR QE 4.804 2.262 7.345 4.665 3.798 5.170 . 0 0 "[ . 1 . 2 .]" 1
12 1 2 LEU MD1 1 3 PRO HB2 4.818 2.266 7.369 5.926 5.657 6.803 . 0 0 "[ . 1 . 2 .]" 1
13 1 2 LEU MD1 1 3 PRO HD2 4.859 2.275 7.363 2.454 2.263 3.960 0.012 2 0 "[ . 1 . 2 .]" 1
14 1 2 LEU MD1 1 3 PRO HD3 4.847 2.272 7.422 3.358 3.085 4.962 . 0 0 "[ . 1 . 2 .]" 1
15 1 2 LEU MD1 1 6 TRP HD1 5.001 2.308 7.694 6.528 5.834 7.005 . 0 0 "[ . 1 . 2 .]" 1
16 1 2 LEU MD1 1 6 TRP HE1 5.113 2.334 7.892 7.463 6.822 7.914 0.022 24 0 "[ . 1 . 2 .]" 1
17 1 2 LEU MD1 1 6 TRP HE3 5.551 2.435 8.668 5.185 4.363 6.447 . 0 0 "[ . 1 . 2 .]" 1
18 1 2 LEU MD1 1 8 GLU H 5.125 2.336 7.913 3.981 3.523 4.228 . 0 0 "[ . 1 . 2 .]" 1
19 1 2 LEU MD1 1 18 TYR HB2 4.632 2.223 6.642 4.895 4.326 6.604 . 0 0 "[ . 1 . 2 .]" 1
20 1 2 LEU HG 1 3 PRO HB2 4.650 2.227 6.911 5.432 5.103 6.147 . 0 0 "[ . 1 . 2 .]" 1
21 1 2 LEU HG 1 3 PRO HB3 4.117 2.104 6.130 5.484 5.252 6.019 . 0 0 "[ . 1 . 2 .]" 1
22 1 2 LEU HG 1 3 PRO HD2 4.492 2.190 6.651 2.259 2.178 2.706 0.013 3 0 "[ . 1 . 2 .]" 1
23 1 2 LEU HG 1 3 PRO HD3 4.858 2.275 6.751 3.658 3.548 3.989 . 0 0 "[ . 1 . 2 .]" 1
24 1 2 LEU HG 1 6 TRP HD1 4.864 2.276 7.452 6.362 5.731 6.902 . 0 0 "[ . 1 . 2 .]" 1
25 1 2 LEU HG 1 7 GLU H 5.027 2.314 7.740 6.899 6.306 7.589 . 0 0 "[ . 1 . 2 .]" 1
26 1 2 LEU HG 1 8 GLU H 4.601 2.216 6.986 5.448 5.109 5.720 . 0 0 "[ . 1 . 2 .]" 1
27 1 2 LEU HG 1 18 TYR HB2 4.466 2.185 6.748 6.728 6.398 6.765 0.017 18 0 "[ . 1 . 2 .]" 1
28 1 2 LEU HG 1 18 TYR QD 4.399 2.169 6.629 4.371 3.206 4.821 . 0 0 "[ . 1 . 2 .]" 1
29 1 2 LEU HG 1 18 TYR QE 4.426 2.175 6.676 4.922 3.460 5.278 . 0 0 "[ . 1 . 2 .]" 1
30 1 2 LEU HG 1 31 PRO HG2 4.610 2.218 7.003 4.857 3.900 5.279 . 0 0 "[ . 1 . 2 .]" 1
31 1 3 PRO HA 1 4 SER H 4.396 2.168 6.624 2.139 2.132 2.153 0.036 11 0 "[ . 1 . 2 .]" 1
32 1 3 PRO HA 1 4 SER HA 4.073 2.094 6.053 4.357 4.277 4.407 . 0 0 "[ . 1 . 2 .]" 1
33 1 3 PRO HA 1 4 SER HB2 4.482 2.188 6.775 4.793 4.561 5.644 . 0 0 "[ . 1 . 2 .]" 1
34 1 3 PRO HA 1 6 TRP HD1 4.218 2.127 6.308 6.158 5.827 6.321 0.012 20 0 "[ . 1 . 2 .]" 1
35 1 3 PRO HA 1 6 TRP HE1 5.058 2.321 7.795 6.575 5.602 6.874 . 0 0 "[ . 1 . 2 .]" 1
36 1 3 PRO HB2 1 6 TRP HD1 4.970 2.301 7.639 4.106 3.599 4.401 . 0 0 "[ . 1 . 2 .]" 1
37 1 3 PRO HB3 1 4 SER H 4.382 2.165 6.599 3.988 3.820 4.199 . 0 0 "[ . 1 . 2 .]" 1
38 1 3 PRO HB3 1 6 TRP HD1 4.033 2.085 5.982 5.711 5.205 5.958 . 0 0 "[ . 1 . 2 .]" 1
39 1 3 PRO HB3 1 6 TRP HE1 4.787 2.259 7.316 5.278 4.162 5.696 . 0 0 "[ . 1 . 2 .]" 1
40 1 3 PRO HB3 1 31 PRO HG3 4.987 2.305 7.669 5.572 5.186 6.006 . 0 0 "[ . 1 . 2 .]" 1
41 1 3 PRO HD2 1 4 SER H 5.122 2.336 7.907 5.327 5.193 5.420 . 0 0 "[ . 1 . 2 .]" 1
42 1 3 PRO HD2 1 6 TRP HE1 4.986 2.304 7.667 6.211 5.286 6.554 . 0 0 "[ . 1 . 2 .]" 1
43 1 3 PRO HD2 1 31 PRO HD2 4.324 2.152 6.495 4.438 3.544 5.107 . 0 0 "[ . 1 . 2 .]" 1
44 1 3 PRO HD2 1 31 PRO HD3 5.026 2.314 7.738 4.970 4.391 5.507 . 0 0 "[ . 1 . 2 .]" 1
45 1 3 PRO HD2 1 31 PRO HG3 4.858 2.275 7.442 4.216 3.647 4.741 . 0 0 "[ . 1 . 2 .]" 1
46 1 3 PRO HD3 1 4 SER H 3.751 2.019 5.483 5.539 5.525 5.548 0.065 20 0 "[ . 1 . 2 .]" 1
47 1 3 PRO HD3 1 6 TRP HD1 4.469 2.185 6.752 6.498 6.185 6.754 0.002 22 0 "[ . 1 . 2 .]" 1
48 1 3 PRO HD3 1 6 TRP HE1 5.286 2.374 8.199 6.568 5.535 7.011 . 0 0 "[ . 1 . 2 .]" 1
49 1 3 PRO HG2 1 4 SER H 5.157 2.344 7.971 4.649 4.447 4.868 . 0 0 "[ . 1 . 2 .]" 1
50 1 3 PRO HG2 1 6 TRP HD1 4.322 2.151 6.493 3.563 3.261 3.867 . 0 0 "[ . 1 . 2 .]" 1
51 1 3 PRO HG2 1 6 TRP HE1 5.147 2.342 7.952 3.976 3.025 4.289 . 0 0 "[ . 1 . 2 .]" 1
52 1 3 PRO HG2 1 6 TRP HE3 4.324 2.152 6.496 4.688 4.323 4.916 . 0 0 "[ . 1 . 2 .]" 1
53 1 3 PRO HG2 1 18 TYR QE 4.487 2.189 6.785 6.699 6.306 6.811 0.025 20 0 "[ . 1 . 2 .]" 1
54 1 3 PRO HG2 1 31 PRO HG3 5.016 2.311 7.721 4.115 3.921 4.400 . 0 0 "[ . 1 . 2 .]" 1
55 1 3 PRO HG3 1 6 TRP HD1 4.318 2.150 6.486 4.925 4.467 5.364 . 0 0 "[ . 1 . 2 .]" 1
56 1 3 PRO HG3 1 6 TRP HE1 4.791 2.259 7.322 4.433 3.414 4.927 . 0 0 "[ . 1 . 2 .]" 1
57 1 3 PRO HG3 1 6 TRP HE3 5.151 2.343 7.959 5.174 4.530 5.630 . 0 0 "[ . 1 . 2 .]" 1
58 1 3 PRO HG3 1 33 MET HG2 3.593 . 5.202 5.179 4.951 5.212 0.009 9 0 "[ . 1 . 2 .]" 1
59 1 4 SER H 1 5 GLY H 4.722 2.244 7.201 4.446 4.332 4.537 . 0 0 "[ . 1 . 2 .]" 1
60 1 4 SER HA 1 5 GLY H 4.385 2.244 6.604 2.225 2.218 2.234 0.026 25 0 "[ . 1 . 2 .]" 1
61 1 4 SER HA 1 6 TRP HE1 4.817 2.266 7.369 7.088 6.734 7.363 . 0 0 "[ . 1 . 2 .]" 1
62 1 4 SER HB2 1 5 GLY H 4.525 2.198 6.851 4.234 3.584 4.416 . 0 0 "[ . 1 . 2 .]" 1
63 1 4 SER HB2 1 6 TRP HE1 4.992 2.306 7.678 7.634 7.115 7.695 0.017 12 0 "[ . 1 . 2 .]" 1
64 1 5 GLY H 1 6 TRP H 4.677 2.233 7.121 2.180 2.158 2.218 0.075 14 0 "[ . 1 . 2 .]" 1
65 1 5 GLY H 1 6 TRP HE3 4.839 2.271 7.408 7.467 7.427 7.489 0.081 8 0 "[ . 1 . 2 .]" 1
66 1 5 GLY HA2 1 6 TRP H 4.683 2.235 7.132 3.479 3.420 3.523 . 0 0 "[ . 1 . 2 .]" 1
67 1 5 GLY HA2 1 6 TRP HD1 4.727 2.245 7.209 3.870 3.727 4.145 . 0 0 "[ . 1 . 2 .]" 1
68 1 5 GLY HA3 1 6 TRP H 4.817 2.265 7.368 3.001 2.838 3.174 . 0 0 "[ . 1 . 2 .]" 1
69 1 5 GLY HA3 1 6 TRP HE1 5.239 2.363 8.114 4.353 4.155 4.639 . 0 0 "[ . 1 . 2 .]" 1
70 1 6 TRP H 1 7 GLU H 4.363 2.161 6.565 4.521 4.446 4.603 . 0 0 "[ . 1 . 2 .]" 1
71 1 6 TRP HA 1 7 GLU H 4.490 2.190 6.789 2.352 2.260 2.474 . 0 0 "[ . 1 . 2 .]" 1
72 1 6 TRP HA 1 20 ASN HA 5.074 2.325 7.158 2.765 2.610 3.155 . 0 0 "[ . 1 . 2 .]" 1
73 1 6 TRP HA 1 21 HIS H 5.073 2.324 7.821 3.111 2.977 3.238 . 0 0 "[ . 1 . 2 .]" 1
74 1 6 TRP HA 1 21 HIS HD2 4.626 2.221 7.030 4.524 4.426 4.581 . 0 0 "[ . 1 . 2 .]" 1
75 1 6 TRP HA 1 22 ASN HB3 5.245 2.364 8.126 6.548 6.427 6.668 . 0 0 "[ . 1 . 2 .]" 1
76 1 6 TRP HB2 1 7 GLU H 4.732 2.246 6.932 3.620 3.146 3.816 . 0 0 "[ . 1 . 2 .]" 1
77 1 6 TRP HB2 1 18 TYR QD 4.823 2.267 7.379 4.437 4.027 4.678 . 0 0 "[ . 1 . 2 .]" 1
78 1 6 TRP HB2 1 21 HIS HD2 5.008 2.310 7.707 7.312 7.083 7.524 . 0 0 "[ . 1 . 2 .]" 1
79 1 6 TRP HB3 1 7 GLU H 4.496 2.240 6.800 2.759 2.403 2.993 . 0 0 "[ . 1 . 2 .]" 1
80 1 6 TRP HB3 1 18 TYR QD 4.613 2.218 7.008 4.854 4.471 5.480 . 0 0 "[ . 1 . 2 .]" 1
81 1 6 TRP HB3 1 21 HIS HD2 4.520 2.197 6.842 6.850 6.616 6.866 0.023 5 0 "[ . 1 . 2 .]" 1
82 1 6 TRP HD1 1 21 HIS HA 4.560 2.206 6.914 6.950 6.942 6.964 0.050 24 0 "[ . 1 . 2 .]" 1
83 1 6 TRP HD1 1 31 PRO HG3 5.061 2.322 7.800 6.333 5.988 6.562 . 0 0 "[ . 1 . 2 .]" 1
84 1 6 TRP HE1 1 20 ASN HA 5.001 2.308 7.693 4.136 3.976 4.406 . 0 0 "[ . 1 . 2 .]" 1
85 1 6 TRP HE1 1 21 HIS HD1 5.021 2.313 7.730 7.242 6.866 7.405 . 0 0 "[ . 1 . 2 .]" 1
86 1 6 TRP HE1 1 21 HIS HE1 4.736 2.247 7.225 7.252 7.239 7.261 0.035 3 0 "[ . 1 . 2 .]" 1
87 1 6 TRP HE1 1 22 ASN HB2 4.900 2.285 7.516 4.660 4.370 4.853 . 0 0 "[ . 1 . 2 .]" 1
88 1 6 TRP HE1 1 31 PRO HB2 5.116 2.335 7.898 4.994 4.647 5.236 . 0 0 "[ . 1 . 2 .]" 1
89 1 6 TRP HE3 1 7 GLU H 4.713 2.241 7.184 4.912 4.655 5.126 . 0 0 "[ . 1 . 2 .]" 1
90 1 6 TRP HE3 1 18 TYR HA 4.599 2.215 6.982 3.554 3.412 3.776 . 0 0 "[ . 1 . 2 .]" 1
91 1 6 TRP HE3 1 31 PRO HB3 4.726 2.244 7.207 4.432 4.076 5.195 . 0 0 "[ . 1 . 2 .]" 1
92 1 6 TRP HH2 1 20 ASN HB2 4.904 2.286 7.523 3.509 3.257 3.689 . 0 0 "[ . 1 . 2 .]" 1
93 1 6 TRP HH2 1 20 ASN HB3 5.135 2.339 7.931 4.681 4.463 4.824 . 0 0 "[ . 1 . 2 .]" 1
94 1 6 TRP HH2 1 27 THR MG 4.614 2.219 7.010 3.180 2.689 3.605 . 0 0 "[ . 1 . 2 .]" 1
95 1 6 TRP HH2 1 31 PRO HA 4.706 2.240 7.171 2.782 2.363 3.350 . 0 0 "[ . 1 . 2 .]" 1
96 1 6 TRP HH2 1 31 PRO HG3 4.930 2.292 7.569 3.627 3.296 4.029 . 0 0 "[ . 1 . 2 .]" 1
97 1 6 TRP HZ2 1 27 THR MG 4.677 2.233 7.121 5.182 4.749 5.601 . 0 0 "[ . 1 . 2 .]" 1
98 1 7 GLU H 1 8 GLU H 4.516 2.196 6.837 4.496 4.195 4.570 . 0 0 "[ . 1 . 2 .]" 1
99 1 7 GLU H 1 19 VAL H 4.020 2.082 5.959 3.227 2.849 3.635 . 0 0 "[ . 1 . 2 .]" 1
100 1 7 GLU H 1 19 VAL HB 4.755 2.251 6.803 3.284 2.676 4.481 . 0 0 "[ . 1 . 2 .]" 1
101 1 7 GLU H 1 19 VAL MG1 5.037 2.316 7.758 4.621 4.275 4.865 . 0 0 "[ . 1 . 2 .]" 1
102 1 7 GLU H 1 19 VAL MG2 5.029 2.314 7.743 2.777 2.296 3.512 0.018 19 0 "[ . 1 . 2 .]" 1
103 1 7 GLU H 1 20 ASN HA 5.229 2.361 7.604 4.355 4.267 4.426 . 0 0 "[ . 1 . 2 .]" 1
104 1 7 GLU H 1 20 ASN HD22 4.769 2.254 7.284 7.186 6.890 7.293 0.009 1 0 "[ . 1 . 2 .]" 1
105 1 7 GLU H 1 21 HIS H 4.746 2.249 7.243 4.879 4.765 4.974 . 0 0 "[ . 1 . 2 .]" 1
106 1 7 GLU HA 1 8 GLU H 4.542 2.202 6.883 2.293 2.194 2.380 0.008 19 0 "[ . 1 . 2 .]" 1
107 1 7 GLU HA 1 19 VAL H 4.369 2.162 6.575 4.939 4.739 5.192 . 0 0 "[ . 1 . 2 .]" 1
108 1 7 GLU HA 1 20 ASN HA 4.539 2.201 6.877 6.903 6.893 6.916 0.039 20 0 "[ . 1 . 2 .]" 1
109 1 7 GLU HB2 1 19 VAL H 4.870 2.278 7.462 4.368 3.985 4.904 . 0 0 "[ . 1 . 2 .]" 1
110 1 7 GLU HB2 1 19 VAL MG1 4.737 2.288 7.227 4.745 4.290 5.170 . 0 0 "[ . 1 . 2 .]" 1
111 1 7 GLU HB2 1 19 VAL MG2 5.245 2.364 7.534 2.661 2.355 3.315 0.009 13 0 "[ . 1 . 2 .]" 1
112 1 7 GLU HB3 1 19 VAL H 4.738 2.247 7.229 5.548 4.092 6.050 . 0 0 "[ . 1 . 2 .]" 1
113 1 7 GLU HB3 1 19 VAL MG1 4.751 2.251 7.252 6.122 4.588 6.414 . 0 0 "[ . 1 . 2 .]" 1
114 1 7 GLU HB3 1 19 VAL MG2 4.969 2.300 7.310 3.969 2.556 4.583 . 0 0 "[ . 1 . 2 .]" 1
115 1 7 GLU HG2 1 8 GLU H 4.631 2.222 7.039 5.221 4.334 5.401 . 0 0 "[ . 1 . 2 .]" 1
116 1 7 GLU HG3 1 8 GLU H 4.577 2.210 6.945 5.236 2.724 5.763 . 0 0 "[ . 1 . 2 .]" 1
117 1 7 GLU HG3 1 19 VAL MG1 4.629 2.222 7.036 5.849 5.388 6.517 . 0 0 "[ . 1 . 2 .]" 1
118 1 7 GLU HG3 1 19 VAL MG2 4.602 2.216 6.989 4.337 3.320 5.170 . 0 0 "[ . 1 . 2 .]" 1
119 1 8 GLU HA 1 9 ARG H 4.671 2.232 7.110 2.212 2.199 2.229 0.033 1 0 "[ . 1 . 2 .]" 1
120 1 8 GLU HA 1 9 ARG HA 3.742 2.017 5.466 4.421 4.384 4.447 . 0 0 "[ . 1 . 2 .]" 1
121 1 8 GLU HA 1 18 TYR HA 4.019 2.081 5.957 2.623 2.319 2.836 . 0 0 "[ . 1 . 2 .]" 1
122 1 8 GLU HA 1 18 TYR QD 4.707 2.240 7.173 2.912 2.327 3.759 . 0 0 "[ . 1 . 2 .]" 1
123 1 8 GLU HA 1 18 TYR QE 4.644 2.226 7.063 4.567 3.893 5.500 . 0 0 "[ . 1 . 2 .]" 1
124 1 8 GLU HA 1 19 VAL H 4.736 2.247 7.225 3.515 2.780 3.769 . 0 0 "[ . 1 . 2 .]" 1
125 1 8 GLU HB2 1 9 ARG H 2.980 . 4.119 2.653 2.472 3.448 . 0 0 "[ . 1 . 2 .]" 1
126 1 8 GLU HB2 1 18 TYR QD 4.362 2.161 6.564 2.955 2.156 3.645 0.004 19 0 "[ . 1 . 2 .]" 1
127 1 8 GLU HB2 1 18 TYR QE 4.544 2.202 6.885 3.127 2.592 4.029 . 0 0 "[ . 1 . 2 .]" 1
128 1 8 GLU HB3 1 9 ARG H 2.722 . 3.663 3.665 2.650 3.735 0.072 1 0 "[ . 1 . 2 .]" 1
129 1 8 GLU HG3 1 9 ARG H 3.430 . 4.915 4.369 3.918 4.961 0.046 24 0 "[ . 1 . 2 .]" 1
130 1 8 GLU HG3 1 18 TYR QD 4.335 2.154 6.516 4.775 2.168 5.689 . 0 0 "[ . 1 . 2 .]" 1
131 1 8 GLU HG3 1 18 TYR QE 4.445 2.180 6.711 5.183 3.277 6.228 . 0 0 "[ . 1 . 2 .]" 1
132 1 9 ARG H 1 10 LYS H 4.607 2.217 6.996 3.979 3.832 4.209 . 0 0 "[ . 1 . 2 .]" 1
133 1 9 ARG H 1 17 TYR H 4.682 2.234 7.130 3.415 3.124 3.717 . 0 0 "[ . 1 . 2 .]" 1
134 1 9 ARG H 1 18 TYR HA 4.896 2.284 7.508 3.621 3.261 3.943 . 0 0 "[ . 1 . 2 .]" 1
135 1 9 ARG H 1 18 TYR QD 4.807 2.263 7.351 3.983 3.208 4.614 . 0 0 "[ . 1 . 2 .]" 1
136 1 9 ARG H 1 19 VAL MG1 5.034 2.316 7.753 6.493 5.525 6.911 . 0 0 "[ . 1 . 2 .]" 1
137 1 9 ARG HA 1 10 LYS H 4.202 2.124 6.281 2.121 2.105 2.145 0.018 16 0 "[ . 1 . 2 .]" 1
138 1 9 ARG HB2 1 19 VAL MG1 5.125 2.337 7.914 5.751 5.125 5.995 . 0 0 "[ . 1 . 2 .]" 1
139 1 9 ARG HB2 2 10 GLU HG3 6.000 2.538 9.462 5.501 3.835 6.029 . 0 0 "[ . 1 . 2 .]" 1
140 1 9 ARG HB3 1 10 LYS H 4.743 2.248 7.238 3.538 3.127 3.710 . 0 0 "[ . 1 . 2 .]" 1
141 1 9 ARG HB3 1 17 TYR QE 4.944 2.295 7.594 2.889 2.560 3.164 . 0 0 "[ . 1 . 2 .]" 1
142 1 9 ARG HB3 1 19 VAL MG1 5.035 2.408 7.754 7.072 6.499 7.372 . 0 0 "[ . 1 . 2 .]" 1
143 1 9 ARG HD2 1 19 VAL MG1 4.848 2.273 7.423 7.368 6.647 7.446 0.023 25 0 "[ . 1 . 2 .]" 1
144 1 9 ARG HD3 1 17 TYR QD 4.893 2.283 7.504 6.376 5.951 6.791 . 0 0 "[ . 1 . 2 .]" 1
145 1 9 ARG HD3 1 17 TYR QE 4.968 2.300 7.636 4.512 4.137 4.901 . 0 0 "[ . 1 . 2 .]" 1
146 1 9 ARG HD3 1 19 VAL MG1 4.895 2.284 7.335 6.960 6.155 7.335 . 0 0 "[ . 1 . 2 .]" 1
147 1 9 ARG HD3 1 19 VAL MG2 5.204 2.355 8.053 5.446 4.647 6.268 . 0 0 "[ . 1 . 2 .]" 1
148 1 9 ARG HE 1 19 VAL MG1 4.972 2.301 7.643 4.962 4.422 5.127 . 0 0 "[ . 1 . 2 .]" 1
149 1 9 ARG HG2 1 19 VAL MG1 4.904 2.286 7.396 7.251 5.874 7.413 0.017 6 0 "[ . 1 . 2 .]" 1
150 1 9 ARG HG2 1 19 VAL MG2 4.794 2.260 7.328 5.317 4.238 6.262 . 0 0 "[ . 1 . 2 .]" 1
151 1 9 ARG HG2 2 10 GLU HG2 6.000 2.538 9.462 5.922 3.604 6.567 . 0 0 "[ . 1 . 2 .]" 1
152 1 9 ARG HG2 2 10 GLU HG3 6.000 2.538 9.462 5.219 2.548 5.698 . 0 0 "[ . 1 . 2 .]" 1
153 1 9 ARG HG3 1 17 TYR QE 4.944 2.295 7.594 3.703 2.547 4.081 . 0 0 "[ . 1 . 2 .]" 1
154 1 9 ARG HG3 1 19 VAL MG1 4.870 2.278 7.462 5.790 4.483 5.966 . 0 0 "[ . 1 . 2 .]" 1
155 1 9 ARG HG3 1 19 VAL MG2 5.062 2.322 7.803 3.930 3.072 4.821 . 0 0 "[ . 1 . 2 .]" 1
156 1 9 ARG HG3 2 10 GLU HG2 6.000 2.538 9.462 4.543 2.850 5.132 . 0 0 "[ . 1 . 2 .]" 1
157 1 9 ARG HG3 2 10 GLU HG3 6.000 2.538 9.462 3.852 2.518 4.287 0.020 19 0 "[ . 1 . 2 .]" 1
158 1 10 LYS H 1 11 ASP H 4.592 2.214 6.970 4.250 4.128 4.396 . 0 0 "[ . 1 . 2 .]" 1
159 1 10 LYS H 1 16 THR HB 5.147 2.342 7.952 5.475 4.858 6.774 . 0 0 "[ . 1 . 2 .]" 1
160 1 10 LYS HA 1 11 ASP H 4.634 2.223 7.045 2.214 2.206 2.236 0.017 8 0 "[ . 1 . 2 .]" 1
161 1 10 LYS HA 1 16 THR HA 3.721 2.013 5.430 2.281 2.008 2.759 0.004 19 0 "[ . 1 . 2 .]" 1
162 1 10 LYS HA 1 16 THR HB 5.129 2.337 7.921 3.008 2.332 4.425 0.005 8 0 "[ . 1 . 2 .]" 1
163 1 10 LYS HA 1 16 THR MG 4.996 2.307 7.524 3.196 2.297 4.051 0.010 4 0 "[ . 1 . 2 .]" 1
164 1 10 LYS HA 1 17 TYR H 5.365 2.392 8.338 3.529 3.248 4.026 . 0 0 "[ . 1 . 2 .]" 1
165 1 10 LYS HB2 1 11 ASP H 4.624 2.257 7.027 4.493 4.390 4.630 . 0 0 "[ . 1 . 2 .]" 1
166 1 10 LYS HB2 1 18 TYR QD 4.703 2.239 7.168 7.049 6.365 7.182 0.015 24 0 "[ . 1 . 2 .]" 1
167 1 10 LYS HB3 1 11 ASP H 4.796 2.294 7.331 4.405 4.271 4.486 . 0 0 "[ . 1 . 2 .]" 1
168 1 10 LYS HD2 1 11 ASP H 4.924 2.313 7.557 5.381 3.267 6.221 . 0 0 "[ . 1 . 2 .]" 1
169 1 10 LYS HD3 1 11 ASP H 4.694 2.305 7.152 5.327 2.878 6.224 . 0 0 "[ . 1 . 2 .]" 1
170 1 10 LYS HE3 1 16 THR MG 4.529 2.199 6.860 4.763 2.351 6.470 . 0 0 "[ . 1 . 2 .]" 1
171 1 10 LYS HG2 1 11 ASP H 5.005 2.309 6.864 3.715 3.207 4.171 . 0 0 "[ . 1 . 2 .]" 1
172 1 10 LYS HG3 1 11 ASP H 4.730 2.316 7.214 4.177 3.432 5.266 . 0 0 "[ . 1 . 2 .]" 1
173 1 11 ASP H 1 15 ARG H 4.919 2.289 7.549 3.852 3.529 4.056 . 0 0 "[ . 1 . 2 .]" 1
174 1 11 ASP H 1 16 THR HA 4.046 2.088 6.004 2.620 2.256 3.024 . 0 0 "[ . 1 . 2 .]" 1
175 1 11 ASP H 1 17 TYR QE 4.889 2.282 7.496 5.656 5.346 6.020 . 0 0 "[ . 1 . 2 .]" 1
176 1 11 ASP H 1 28 TRP HZ3 4.881 2.280 7.482 5.210 4.617 5.736 . 0 0 "[ . 1 . 2 .]" 1
177 1 11 ASP HA 1 12 ALA H 4.815 2.265 7.365 2.253 2.248 2.262 0.017 4 0 "[ . 1 . 2 .]" 1
178 1 11 ASP HB2 1 12 ALA H 4.913 2.293 7.539 4.153 4.007 4.271 . 0 0 "[ . 1 . 2 .]" 1
179 1 11 ASP HB2 1 13 LYS H 4.939 2.294 7.584 4.295 3.645 4.441 . 0 0 "[ . 1 . 2 .]" 1
180 1 11 ASP HB2 1 17 TYR QE 4.820 2.266 7.373 4.580 3.821 5.419 . 0 0 "[ . 1 . 2 .]" 1
181 1 11 ASP HB3 1 12 ALA H 4.633 2.223 7.043 3.794 3.037 3.910 . 0 0 "[ . 1 . 2 .]" 1
182 1 11 ASP HB3 1 17 TYR QD 4.955 2.297 7.612 5.150 4.512 6.380 . 0 0 "[ . 1 . 2 .]" 1
183 1 11 ASP HB3 1 17 TYR QE 4.958 2.298 7.619 5.940 5.257 6.664 . 0 0 "[ . 1 . 2 .]" 1
184 1 12 ALA H 1 13 LYS H 4.940 2.294 7.587 2.674 2.620 2.758 . 0 0 "[ . 1 . 2 .]" 1
185 1 12 ALA HA 1 13 LYS H 4.693 2.237 6.594 3.329 3.258 3.424 . 0 0 "[ . 1 . 2 .]" 1
186 1 13 LYS H 1 14 GLY HA2 4.352 2.158 6.546 4.960 4.894 5.051 . 0 0 "[ . 1 . 2 .]" 1
187 1 13 LYS H 1 15 ARG H 4.839 2.271 7.408 3.724 3.536 4.005 . 0 0 "[ . 1 . 2 .]" 1
188 1 13 LYS H 1 15 ARG HE 4.323 2.151 6.494 6.294 5.857 6.498 0.004 13 0 "[ . 1 . 2 .]" 1
189 1 13 LYS HA 1 14 GLY H 4.770 2.255 7.286 3.271 3.182 3.382 . 0 0 "[ . 1 . 2 .]" 1
190 1 13 LYS HB2 1 14 GLY H 4.573 2.209 6.937 4.303 4.084 4.442 . 0 0 "[ . 1 . 2 .]" 1
191 1 13 LYS HB3 1 14 GLY H 4.821 2.266 7.376 4.361 4.259 4.508 . 0 0 "[ . 1 . 2 .]" 1
192 1 13 LYS HE3 1 17 TYR QD 4.885 2.281 7.489 6.015 5.229 6.791 . 0 0 "[ . 1 . 2 .]" 1
193 1 13 LYS HE3 1 17 TYR QE 4.930 2.291 7.568 6.823 6.082 7.569 0.001 3 0 "[ . 1 . 2 .]" 1
194 1 13 LYS HE3 2 5 PRO HD2 4.580 2.211 6.949 5.429 4.482 5.934 . 0 0 "[ . 1 . 2 .]" 1
195 1 13 LYS HG2 1 14 GLY H 4.719 2.243 7.194 3.433 2.894 4.964 . 0 0 "[ . 1 . 2 .]" 1
196 1 13 LYS HG2 1 17 TYR QE 5.006 2.309 7.703 7.547 6.808 7.714 0.011 14 0 "[ . 1 . 2 .]" 1
197 1 13 LYS HG3 1 14 GLY H 4.561 2.206 6.915 3.598 2.821 4.107 . 0 0 "[ . 1 . 2 .]" 1
198 1 14 GLY H 1 15 ARG H 4.331 2.153 6.509 2.282 2.224 2.366 . 0 0 "[ . 1 . 2 .]" 1
199 1 14 GLY H 1 15 ARG HB3 4.683 2.235 7.132 5.869 5.789 5.976 . 0 0 "[ . 1 . 2 .]" 1
200 1 14 GLY HA2 1 15 ARG H 4.777 2.256 7.298 2.972 2.846 3.082 . 0 0 "[ . 1 . 2 .]" 1
201 1 14 GLY HA3 1 15 ARG H 4.868 2.277 7.459 3.465 3.401 3.516 . 0 0 "[ . 1 . 2 .]" 1
202 1 15 ARG HA 1 16 THR H 4.389 2.167 6.611 2.157 2.148 2.167 0.018 24 0 "[ . 1 . 2 .]" 1
203 1 15 ARG HB2 1 16 THR H 4.689 2.236 7.141 4.506 4.383 4.583 . 0 0 "[ . 1 . 2 .]" 1
204 1 15 ARG HB2 1 28 TRP HZ2 5.153 2.343 7.963 4.235 3.949 4.505 . 0 0 "[ . 1 . 2 .]" 1
205 1 15 ARG HB3 1 16 THR H 4.990 2.305 7.674 3.630 3.339 3.905 . 0 0 "[ . 1 . 2 .]" 1
206 1 15 ARG HB3 1 28 TRP HZ2 4.767 2.254 7.279 3.478 3.273 3.701 . 0 0 "[ . 1 . 2 .]" 1
207 1 15 ARG HD2 1 28 TRP HE1 4.847 2.272 7.422 3.942 3.406 4.642 . 0 0 "[ . 1 . 2 .]" 1
208 1 15 ARG HD3 1 28 TRP HE1 5.242 2.363 8.120 3.720 3.182 4.136 . 0 0 "[ . 1 . 2 .]" 1
209 1 15 ARG HD3 1 28 TRP HZ2 4.427 2.176 6.679 3.131 2.945 3.423 . 0 0 "[ . 1 . 2 .]" 1
210 1 15 ARG HG2 1 16 THR H 4.927 2.291 7.563 4.175 3.872 4.406 . 0 0 "[ . 1 . 2 .]" 1
211 1 15 ARG HG2 1 28 TRP HZ2 4.391 2.167 6.614 3.727 3.330 4.174 . 0 0 "[ . 1 . 2 .]" 1
212 1 16 THR HA 1 17 TYR H 4.450 2.181 6.720 2.256 2.196 2.316 . 0 0 "[ . 1 . 2 .]" 1
213 1 16 THR HB 1 17 TYR H 4.573 2.209 6.937 3.895 3.117 4.174 . 0 0 "[ . 1 . 2 .]" 1
214 1 16 THR MG 1 17 TYR H 4.656 2.228 7.084 3.625 2.475 4.188 . 0 0 "[ . 1 . 2 .]" 1
215 1 16 THR MG 1 18 TYR QD 4.845 2.272 7.418 5.027 3.795 6.389 . 0 0 "[ . 1 . 2 .]" 1
216 1 16 THR MG 1 18 TYR QE 4.940 2.294 7.586 3.992 2.811 5.489 . 0 0 "[ . 1 . 2 .]" 1
217 1 17 TYR H 1 28 TRP HZ3 4.971 2.301 7.641 3.653 3.079 3.977 . 0 0 "[ . 1 . 2 .]" 1
218 1 17 TYR HA 1 18 TYR H 4.221 2.128 6.314 2.254 2.228 2.279 . 0 0 "[ . 1 . 2 .]" 1
219 1 17 TYR HA 1 18 TYR QD 4.685 2.235 7.134 3.814 3.331 4.172 . 0 0 "[ . 1 . 2 .]" 1
220 1 17 TYR HA 1 18 TYR QE 4.653 2.228 7.078 4.488 3.891 4.816 . 0 0 "[ . 1 . 2 .]" 1
221 1 17 TYR HA 1 28 TRP HZ3 4.507 2.194 6.820 3.762 3.599 3.899 . 0 0 "[ . 1 . 2 .]" 1
222 1 17 TYR HA 1 29 THR H 4.977 2.302 7.651 5.300 4.919 5.528 . 0 0 "[ . 1 . 2 .]" 1
223 1 17 TYR HB3 1 28 TRP HD1 4.837 2.270 7.403 7.049 6.814 7.375 . 0 0 "[ . 1 . 2 .]" 1
224 1 17 TYR HB3 1 28 TRP HE1 5.011 2.310 7.711 6.691 6.410 6.961 . 0 0 "[ . 1 . 2 .]" 1
225 1 17 TYR HB3 1 28 TRP HE3 4.965 2.300 7.630 2.363 2.289 2.674 0.011 9 0 "[ . 1 . 2 .]" 1
226 1 17 TYR HB3 1 28 TRP HZ2 4.941 2.294 7.589 5.398 5.112 5.614 . 0 0 "[ . 1 . 2 .]" 1
227 1 17 TYR HB3 1 29 THR H 5.020 2.312 7.728 6.688 6.418 6.995 . 0 0 "[ . 1 . 2 .]" 1
228 1 17 TYR QD 1 28 TRP HA 4.957 2.298 7.616 5.147 4.988 5.295 . 0 0 "[ . 1 . 2 .]" 1
229 1 17 TYR QE 1 19 VAL MG1 4.919 2.289 7.550 2.272 2.260 2.283 0.029 19 0 "[ . 1 . 2 .]" 1
230 1 17 TYR QE 1 19 VAL MG2 5.389 2.397 8.380 2.865 2.389 4.179 0.009 13 0 "[ . 1 . 2 .]" 1
231 1 17 TYR QE 1 26 THR MG 4.883 2.281 7.485 3.901 3.806 3.989 . 0 0 "[ . 1 . 2 .]" 1
232 1 17 TYR QE 1 27 THR HB 4.678 2.233 7.123 7.142 7.131 7.155 0.031 19 0 "[ . 1 . 2 .]" 1
233 1 18 TYR H 1 28 TRP HA 4.659 2.229 7.089 3.943 3.879 4.062 . 0 0 "[ . 1 . 2 .]" 1
234 1 18 TYR HA 1 19 VAL H 4.719 2.243 7.195 2.237 2.232 2.263 0.011 12 0 "[ . 1 . 2 .]" 1
235 1 18 TYR HA 1 19 VAL MG1 5.065 2.401 7.807 4.846 3.923 5.147 . 0 0 "[ . 1 . 2 .]" 1
236 1 18 TYR HA 1 19 VAL MG2 5.152 2.343 7.879 3.176 2.992 3.680 . 0 0 "[ . 1 . 2 .]" 1
237 1 18 TYR HB2 1 19 VAL H 5.101 2.331 7.870 3.998 3.892 4.136 . 0 0 "[ . 1 . 2 .]" 1
238 1 18 TYR HB2 1 31 PRO HG3 5.137 2.339 7.934 2.888 2.574 3.248 . 0 0 "[ . 1 . 2 .]" 1
239 1 18 TYR HB3 1 19 VAL H 4.792 2.260 7.324 3.197 2.957 3.461 . 0 0 "[ . 1 . 2 .]" 1
240 1 18 TYR HB3 1 28 TRP HA 4.804 2.262 7.345 7.338 7.191 7.363 0.018 18 0 "[ . 1 . 2 .]" 1
241 1 18 TYR HB3 1 31 PRO HG3 4.877 2.279 7.475 3.347 2.831 3.903 . 0 0 "[ . 1 . 2 .]" 1
242 1 18 TYR QD 1 27 THR H 4.897 2.284 7.510 5.108 4.612 5.356 . 0 0 "[ . 1 . 2 .]" 1
243 1 18 TYR QD 1 28 TRP HA 5.261 2.368 8.154 4.552 4.019 4.915 . 0 0 "[ . 1 . 2 .]" 1
244 1 18 TYR QD 1 29 THR HB 4.838 2.270 7.406 5.859 5.052 6.931 . 0 0 "[ . 1 . 2 .]" 1
245 1 18 TYR QD 1 30 ARG HB2 4.656 2.228 7.083 6.107 5.509 6.459 . 0 0 "[ . 1 . 2 .]" 1
246 1 18 TYR QD 1 30 ARG HB3 4.738 2.247 7.228 5.735 5.211 6.045 . 0 0 "[ . 1 . 2 .]" 1
247 1 18 TYR QD 1 30 ARG HG2 4.558 2.206 6.910 5.066 4.058 6.050 . 0 0 "[ . 1 . 2 .]" 1
248 1 18 TYR QD 1 30 ARG HG3 4.376 2.164 6.588 6.239 4.930 6.598 0.011 15 0 "[ . 1 . 2 .]" 1
249 1 18 TYR QD 1 31 PRO HD2 4.818 2.266 7.371 4.505 4.223 5.036 . 0 0 "[ . 1 . 2 .]" 1
250 1 18 TYR QD 1 31 PRO HD3 4.897 2.284 7.510 2.930 2.584 3.483 . 0 0 "[ . 1 . 2 .]" 1
251 1 18 TYR QD 1 31 PRO HG3 5.304 2.378 8.230 3.315 2.767 3.761 . 0 0 "[ . 1 . 2 .]" 1
252 1 18 TYR QE 1 28 TRP HA 4.760 2.252 7.267 4.930 4.090 5.535 . 0 0 "[ . 1 . 2 .]" 1
253 1 18 TYR QE 1 30 ARG HB2 4.771 2.255 7.287 5.313 4.340 6.173 . 0 0 "[ . 1 . 2 .]" 1
254 1 18 TYR QE 1 30 ARG HB3 4.722 2.244 7.201 4.985 4.285 5.625 . 0 0 "[ . 1 . 2 .]" 1
255 1 18 TYR QE 1 30 ARG HG2 4.751 2.250 7.251 3.514 2.250 4.904 . 0 0 "[ . 1 . 2 .]" 1
256 1 18 TYR QE 1 30 ARG HG3 4.463 2.184 6.743 4.679 2.927 5.477 . 0 0 "[ . 1 . 2 .]" 1
257 1 18 TYR QE 1 31 PRO HD3 4.911 2.287 7.534 3.225 2.745 3.806 . 0 0 "[ . 1 . 2 .]" 1
258 1 18 TYR QE 1 31 PRO HG3 4.849 2.273 7.424 4.706 4.303 5.252 . 0 0 "[ . 1 . 2 .]" 1
259 1 18 TYR HE2 1 27 THR H 4.975 2.302 7.648 7.337 6.671 7.657 0.010 6 0 "[ . 1 . 2 .]" 1
260 1 19 VAL H 1 27 THR H 4.502 2.193 6.812 5.259 5.086 5.409 . 0 0 "[ . 1 . 2 .]" 1
261 1 19 VAL HA 1 20 ASN H 4.530 2.199 6.860 2.193 2.180 2.207 0.020 11 0 "[ . 1 . 2 .]" 1
262 1 19 VAL HA 1 26 THR HA 5.232 2.361 7.322 2.511 2.406 2.684 . 0 0 "[ . 1 . 2 .]" 1
263 1 19 VAL HA 1 26 THR MG 4.165 2.115 6.214 4.936 4.821 5.071 . 0 0 "[ . 1 . 2 .]" 1
264 1 19 VAL HB 1 26 THR MG 4.738 2.247 7.229 6.193 5.482 6.407 . 0 0 "[ . 1 . 2 .]" 1
265 1 19 VAL MG1 1 20 ASN H 4.841 2.271 7.411 3.343 3.141 3.856 . 0 0 "[ . 1 . 2 .]" 1
266 1 19 VAL MG1 1 24 ARG HD2 5.027 2.314 7.740 7.687 7.266 7.769 0.029 23 0 "[ . 1 . 2 .]" 1
267 1 19 VAL MG1 1 26 THR HA 5.281 2.372 7.976 2.473 2.363 2.720 0.009 16 0 "[ . 1 . 2 .]" 1
268 1 19 VAL MG1 1 26 THR HB 4.952 2.297 7.607 2.294 2.281 2.352 0.015 11 0 "[ . 1 . 2 .]" 1
269 1 19 VAL MG1 1 26 THR MG 4.867 2.277 7.327 3.622 3.540 3.691 . 0 0 "[ . 1 . 2 .]" 1
270 1 19 VAL MG1 2 8 LEU MD1 5.195 2.353 8.038 4.556 4.093 5.066 . 0 0 "[ . 1 . 2 .]" 1
271 1 19 VAL MG1 2 8 LEU MD2 5.142 2.340 7.944 3.717 3.462 4.120 . 0 0 "[ . 1 . 2 .]" 1
272 1 19 VAL MG1 2 10 GLU HG2 4.931 2.292 7.571 4.138 3.430 5.420 . 0 0 "[ . 1 . 2 .]" 1
273 1 19 VAL MG1 2 10 GLU HG3 4.688 2.236 7.141 4.473 3.970 5.741 . 0 0 "[ . 1 . 2 .]" 1
274 1 19 VAL MG2 1 20 ASN H 4.827 2.268 7.387 4.414 4.159 4.467 . 0 0 "[ . 1 . 2 .]" 1
275 1 19 VAL MG2 1 20 ASN HA 5.069 2.324 7.614 5.064 4.351 5.292 . 0 0 "[ . 1 . 2 .]" 1
276 1 19 VAL MG2 1 20 ASN HD22 5.141 2.340 7.941 7.865 7.230 7.992 0.051 24 0 "[ . 1 . 2 .]" 1
277 1 19 VAL MG2 1 21 HIS HD2 5.367 2.392 8.341 6.943 5.774 7.712 . 0 0 "[ . 1 . 2 .]" 1
278 1 19 VAL MG2 1 21 HIS HE1 4.897 2.284 7.510 3.445 2.278 4.301 0.006 11 0 "[ . 1 . 2 .]" 1
279 1 19 VAL MG2 1 26 THR HA 4.832 2.407 7.395 4.103 3.776 4.786 . 0 0 "[ . 1 . 2 .]" 1
280 1 19 VAL MG2 1 26 THR HB 4.886 2.281 7.490 4.346 4.036 5.035 . 0 0 "[ . 1 . 2 .]" 1
281 1 19 VAL MG2 1 26 THR MG 4.845 2.272 7.398 5.348 5.103 5.867 . 0 0 "[ . 1 . 2 .]" 1
282 1 19 VAL MG2 2 7 TYR HA 5.125 2.337 7.914 3.997 3.816 4.180 . 0 0 "[ . 1 . 2 .]" 1
283 1 19 VAL MG2 2 7 TYR HB2 5.171 2.347 7.994 5.292 4.993 5.509 . 0 0 "[ . 1 . 2 .]" 1
284 1 19 VAL MG2 2 7 TYR HB3 5.149 2.342 7.956 6.309 5.885 6.549 . 0 0 "[ . 1 . 2 .]" 1
285 1 19 VAL MG2 2 10 GLU HG2 4.820 2.266 7.373 3.004 2.265 3.597 0.001 13 0 "[ . 1 . 2 .]" 1
286 1 19 VAL MG2 2 10 GLU HG3 4.657 2.229 7.086 2.824 2.247 3.953 . 0 0 "[ . 1 . 2 .]" 1
287 1 20 ASN H 1 25 THR H 5.514 2.426 8.601 2.901 2.761 3.106 . 0 0 "[ . 1 . 2 .]" 1
288 1 20 ASN H 1 26 THR HA 5.035 2.316 7.753 3.785 3.584 4.148 . 0 0 "[ . 1 . 2 .]" 1
289 1 20 ASN H 2 7 TYR QD 4.894 2.283 7.505 3.434 3.219 3.579 . 0 0 "[ . 1 . 2 .]" 1
290 1 20 ASN HA 1 21 HIS H 4.892 2.283 7.502 2.260 2.255 2.263 0.028 5 0 "[ . 1 . 2 .]" 1
291 1 20 ASN HB2 1 25 THR HG1 5.040 2.317 7.762 6.013 5.459 6.223 . 0 0 "[ . 1 . 2 .]" 1
292 1 20 ASN HB3 1 21 HIS H 4.667 2.231 7.102 4.233 4.166 4.288 . 0 0 "[ . 1 . 2 .]" 1
293 1 20 ASN HB3 1 21 HIS HD1 4.741 2.248 7.235 5.230 4.983 5.372 . 0 0 "[ . 1 . 2 .]" 1
294 1 20 ASN HB3 1 25 THR H 4.878 2.280 7.477 2.942 2.576 3.235 . 0 0 "[ . 1 . 2 .]" 1
295 1 20 ASN HB3 1 25 THR HG1 4.739 2.247 7.231 4.545 4.024 4.959 . 0 0 "[ . 1 . 2 .]" 1
296 1 20 ASN HB3 1 25 THR MG 4.957 2.298 7.616 3.673 3.497 3.845 . 0 0 "[ . 1 . 2 .]" 1
297 1 21 HIS H 1 22 ASN H 4.741 2.248 7.235 2.236 2.230 2.249 0.018 18 0 "[ . 1 . 2 .]" 1
298 1 21 HIS H 1 23 ASN H 5.131 2.338 7.924 4.196 4.080 4.486 . 0 0 "[ . 1 . 2 .]" 1
299 1 21 HIS HA 1 22 ASN H 3.713 2.011 5.415 3.249 3.234 3.266 . 0 0 "[ . 1 . 2 .]" 1
300 1 21 HIS HA 1 24 ARG HA 4.409 2.171 6.647 3.219 2.988 3.726 . 0 0 "[ . 1 . 2 .]" 1
301 1 21 HIS HA 1 25 THR H 4.778 2.256 7.300 4.197 4.009 4.522 . 0 0 "[ . 1 . 2 .]" 1
302 1 21 HIS HB2 1 22 ASN H 4.865 2.276 7.453 3.352 3.298 3.375 . 0 0 "[ . 1 . 2 .]" 1
303 1 21 HIS HB3 1 22 ASN H 5.282 2.373 8.191 4.330 4.292 4.349 . 0 0 "[ . 1 . 2 .]" 1
304 1 21 HIS HD1 1 22 ASN HB3 4.795 2.260 7.329 6.537 6.158 6.700 . 0 0 "[ . 1 . 2 .]" 1
305 1 21 HIS HE1 1 22 ASN HB2 4.828 2.268 7.388 7.420 7.412 7.429 0.041 17 0 "[ . 1 . 2 .]" 1
306 1 21 HIS HE1 1 22 ASN HB3 5.038 2.317 7.760 7.785 7.775 7.795 0.035 12 0 "[ . 1 . 2 .]" 1
307 1 21 HIS HE1 2 8 LEU HB2 4.098 2.100 6.097 6.128 6.120 6.136 0.039 17 0 "[ . 1 . 2 .]" 1
308 1 22 ASN H 1 23 ASN H 4.779 2.267 7.301 2.341 2.266 2.569 0.001 9 0 "[ . 1 . 2 .]" 1
309 1 22 ASN HA 1 23 ASN H 4.809 2.264 7.354 3.492 3.454 3.580 . 0 0 "[ . 1 . 2 .]" 1
310 1 22 ASN HA 1 24 ARG H 4.452 2.181 6.723 4.407 4.237 4.509 . 0 0 "[ . 1 . 2 .]" 1
311 1 22 ASN HB3 1 23 ASN H 4.898 2.284 7.512 2.765 2.277 2.936 0.007 11 0 "[ . 1 . 2 .]" 1
312 1 23 ASN HA 1 24 ARG H 4.502 2.193 6.810 3.365 3.347 3.388 . 0 0 "[ . 1 . 2 .]" 1
313 1 23 ASN HB3 1 25 THR MG 5.074 2.325 7.824 4.587 3.967 5.897 . 0 0 "[ . 1 . 2 .]" 1
314 1 24 ARG HA 1 25 THR H 4.887 2.282 7.493 2.378 2.324 2.413 . 0 0 "[ . 1 . 2 .]" 1
315 1 24 ARG HA 1 25 THR MG 4.525 2.198 6.852 5.617 5.587 5.651 . 0 0 "[ . 1 . 2 .]" 1
316 1 25 THR HA 1 26 THR H 5.164 2.346 7.982 2.310 2.301 2.319 0.045 7 0 "[ . 1 . 2 .]" 1
317 1 25 THR HB 1 26 THR MG 3.714 2.011 5.417 5.421 5.404 5.430 0.013 3 0 "[ . 1 . 2 .]" 1
318 1 25 THR MG 1 26 THR H 4.640 2.225 7.055 2.221 2.217 2.225 0.007 9 0 "[ . 1 . 2 .]" 1
319 1 26 THR HA 1 27 THR H 4.199 2.301 6.274 2.289 2.285 2.294 0.017 17 0 "[ . 1 . 2 .]" 1
320 1 26 THR HB 1 27 THR H 4.791 2.301 7.323 4.279 4.187 4.364 . 0 0 "[ . 1 . 2 .]" 1
321 1 26 THR MG 2 7 TYR HA 4.678 2.233 7.123 3.474 3.161 3.725 . 0 0 "[ . 1 . 2 .]" 1
322 1 27 THR H 1 28 TRP H 4.828 2.268 7.151 4.378 4.361 4.397 . 0 0 "[ . 1 . 2 .]" 1
323 1 27 THR MG 1 29 THR H 4.982 2.304 7.660 2.510 2.298 2.683 0.006 22 0 "[ . 1 . 2 .]" 1
324 1 28 TRP HE1 2 4 PRO HG2 4.968 2.300 7.636 5.667 5.354 5.961 . 0 0 "[ . 1 . 2 .]" 1
325 1 28 TRP HE1 2 4 PRO HG3 5.214 2.357 8.071 4.877 4.686 5.087 . 0 0 "[ . 1 . 2 .]" 1
326 1 29 THR HA 1 30 ARG H 3.966 2.069 5.862 2.232 2.160 2.279 . 0 0 "[ . 1 . 2 .]" 1
327 1 29 THR MG 1 30 ARG H 4.447 2.180 6.713 2.990 2.183 3.741 . 0 0 "[ . 1 . 2 .]" 1
328 1 30 ARG HB2 1 31 PRO HG3 4.827 2.268 7.386 6.322 6.147 6.469 . 0 0 "[ . 1 . 2 .]" 1
329 1 30 ARG HB3 1 31 PRO HA 4.003 2.078 5.929 4.992 4.806 5.115 . 0 0 "[ . 1 . 2 .]" 1
330 1 30 ARG HD2 1 31 PRO HB2 4.049 2.088 6.011 5.950 5.428 6.025 0.014 5 0 "[ . 1 . 2 .]" 1
331 1 31 PRO HA 1 32 ILE H 2.099 . 2.599 2.121 2.098 2.156 . 0 0 "[ . 1 . 2 .]" 1
332 1 31 PRO HB2 1 32 ILE H 4.377 2.164 6.591 3.921 3.758 4.096 . 0 0 "[ . 1 . 2 .]" 1
333 1 31 PRO HB3 1 32 ILE H 3.159 . 4.436 3.691 3.511 3.944 . 0 0 "[ . 1 . 2 .]" 1
334 1 31 PRO HG2 1 32 ILE H 4.588 2.213 6.963 5.682 5.600 5.768 . 0 0 "[ . 1 . 2 .]" 1
335 1 31 PRO HG3 1 32 ILE H 4.740 2.248 7.231 5.119 4.997 5.200 . 0 0 "[ . 1 . 2 .]" 1
336 1 32 ILE HA 1 33 MET H 3.940 2.063 5.817 3.323 3.293 3.378 . 0 0 "[ . 1 . 2 .]" 1
337 1 32 ILE HB 1 33 MET H 4.436 2.178 6.695 3.866 3.343 4.282 . 0 0 "[ . 1 . 2 .]" 1
338 1 32 ILE HG12 1 33 MET H 3.819 2.035 5.602 4.443 2.996 5.587 . 0 0 "[ . 1 . 2 .]" 1
339 1 32 ILE HG13 1 33 MET H 4.821 2.266 7.376 4.804 3.062 5.662 . 0 0 "[ . 1 . 2 .]" 1
340 1 32 ILE MG 1 33 MET H 4.391 2.167 6.616 3.690 2.761 4.346 . 0 0 "[ . 1 . 2 .]" 1
341 1 33 MET HA 1 34 GLN H 1.750 . 2.250 2.516 2.512 2.522 0.272 25 0 "[ . 1 . 2 .]" 1
342 1 34 GLN HA 1 35 LEU H 3.076 . 4.289 3.433 3.326 3.568 . 0 0 "[ . 1 . 2 .]" 1
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