NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
552706 |
2ltv   |
18498 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2ltv
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 355
_Distance_constraint_stats_list.Viol_count 1292
_Distance_constraint_stats_list.Viol_total 790.367
_Distance_constraint_stats_list.Viol_max 0.077
_Distance_constraint_stats_list.Viol_rms 0.0059
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0014
_Distance_constraint_stats_list.Viol_average_violations_only 0.0153
_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 0.077 0.077 12 0 "[ . 1 . 2 . 3 . 4]"
1 2 PRO 0.078 0.077 12 0 "[ . 1 . 2 . 3 . 4]"
1 3 LEU 6.692 0.076 11 0 "[ . 1 . 2 . 3 . 4]"
1 4 PRO 6.409 0.076 11 0 "[ . 1 . 2 . 3 . 4]"
1 5 ASP 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
1 6 GLY 0.048 0.006 33 0 "[ . 1 . 2 . 3 . 4]"
1 7 TRP 3.995 0.037 5 0 "[ . 1 . 2 . 3 . 4]"
1 8 GLU 0.863 0.032 38 0 "[ . 1 . 2 . 3 . 4]"
1 9 GLN 1.974 0.033 24 0 "[ . 1 . 2 . 3 . 4]"
1 10 ALA 0.874 0.033 24 0 "[ . 1 . 2 . 3 . 4]"
1 11 MET 0.017 0.010 4 0 "[ . 1 . 2 . 3 . 4]"
1 12 THR 0.167 0.010 19 0 "[ . 1 . 2 . 3 . 4]"
1 13 GLN 0.108 0.026 26 0 "[ . 1 . 2 . 3 . 4]"
1 14 ASP 0.137 0.026 26 0 "[ . 1 . 2 . 3 . 4]"
1 15 GLY 0.341 0.017 32 0 "[ . 1 . 2 . 3 . 4]"
1 16 GLU 0.797 0.017 32 0 "[ . 1 . 2 . 3 . 4]"
1 17 ILE 0.351 0.021 12 0 "[ . 1 . 2 . 3 . 4]"
1 18 TYR 1.205 0.034 4 0 "[ . 1 . 2 . 3 . 4]"
1 19 TYR 2.862 0.038 20 0 "[ . 1 . 2 . 3 . 4]"
1 20 ILE 0.581 0.017 38 0 "[ . 1 . 2 . 3 . 4]"
1 21 ASN 2.500 0.056 16 0 "[ . 1 . 2 . 3 . 4]"
1 22 HIS 2.424 0.056 16 0 "[ . 1 . 2 . 3 . 4]"
1 23 LYS 0.309 0.017 32 0 "[ . 1 . 2 . 3 . 4]"
1 24 ASN 0.396 0.017 32 0 "[ . 1 . 2 . 3 . 4]"
1 25 LYS 0.131 0.011 18 0 "[ . 1 . 2 . 3 . 4]"
1 26 THR 0.504 0.017 26 0 "[ . 1 . 2 . 3 . 4]"
1 27 THR 0.484 0.017 26 0 "[ . 1 . 2 . 3 . 4]"
1 28 SER 0.013 0.005 21 0 "[ . 1 . 2 . 3 . 4]"
1 29 TRP 0.404 0.015 15 0 "[ . 1 . 2 . 3 . 4]"
1 30 LEU 1.017 0.032 39 0 "[ . 1 . 2 . 3 . 4]"
1 31 ASP 0.047 0.006 3 0 "[ . 1 . 2 . 3 . 4]"
1 32 PRO 0.982 0.026 24 0 "[ . 1 . 2 . 3 . 4]"
1 33 ARG 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
1 34 LEU 0.021 0.006 39 0 "[ . 1 . 2 . 3 . 4]"
1 35 ASP 1.356 0.048 9 0 "[ . 1 . 2 . 3 . 4]"
1 36 PRO 1.356 0.048 9 0 "[ . 1 . 2 . 3 . 4]"
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 PRO HD2 4.040 2.086 5.994 2.491 2.009 3.091 0.077 12 0 "[ . 1 . 2 . 3 . 4]" 1
2 1 2 PRO HA 1 3 LEU H 3.809 2.033 5.586 2.178 2.154 2.225 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
3 1 2 PRO HB2 1 3 LEU H 4.928 2.291 7.566 3.846 3.423 4.099 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
4 1 2 PRO HB3 1 3 LEU H 4.043 2.087 6.000 4.069 3.652 4.275 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
5 1 2 PRO HD2 1 3 LEU H 4.891 2.283 7.500 5.167 4.903 5.587 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
6 1 2 PRO HG2 1 3 LEU H 3.899 2.054 5.744 5.414 4.883 5.745 0.001 14 0 "[ . 1 . 2 . 3 . 4]" 1
7 1 3 LEU HA 1 4 PRO HD2 4.268 2.139 6.397 3.222 3.134 3.324 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
8 1 3 LEU HA 1 4 PRO HD3 4.141 2.109 6.172 2.068 2.053 2.077 0.056 29 0 "[ . 1 . 2 . 3 . 4]" 1
9 1 3 LEU HB2 1 4 PRO HD2 4.200 2.123 6.277 3.819 3.732 3.896 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
10 1 3 LEU HB2 1 4 PRO HD3 4.652 2.227 7.076 4.067 3.906 4.164 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
11 1 3 LEU HB2 1 7 TRP HB2 4.985 2.304 7.666 5.849 5.783 5.917 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
12 1 3 LEU HB2 1 7 TRP HB3 4.546 2.203 6.890 6.917 6.903 6.927 0.037 5 0 "[ . 1 . 2 . 3 . 4]" 1
13 1 3 LEU MD1 1 4 PRO HD2 5.015 2.311 7.719 2.652 2.334 3.078 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
14 1 3 LEU MD1 1 4 PRO HD3 4.839 2.271 7.408 2.248 2.221 2.395 0.050 31 0 "[ . 1 . 2 . 3 . 4]" 1
15 1 3 LEU MD1 1 7 TRP H 5.294 2.375 8.212 4.887 4.443 5.510 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
16 1 3 LEU MD1 1 7 TRP HB2 4.739 2.248 7.231 4.813 4.135 5.397 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
17 1 3 LEU MD1 1 7 TRP HD1 5.000 2.308 7.693 3.224 2.587 4.004 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
18 1 3 LEU MD1 1 7 TRP HE3 5.112 2.334 7.891 6.104 5.328 6.597 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
19 1 3 LEU MD1 1 19 TYR QD 4.557 2.205 6.908 3.642 3.083 4.163 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
20 1 3 LEU MD1 1 19 TYR QE 4.510 2.195 6.825 2.839 2.559 3.124 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
21 1 3 LEU MD1 1 32 PRO HG3 4.752 2.251 7.254 3.566 3.282 4.142 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
22 1 3 LEU MD2 1 4 PRO HD2 4.719 2.243 7.195 4.612 4.373 4.736 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
23 1 3 LEU MD2 1 4 PRO HD3 4.746 2.249 7.243 4.115 3.459 4.516 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
24 1 3 LEU MD2 1 7 TRP H 5.152 2.343 7.961 5.680 5.362 6.063 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
25 1 3 LEU MD2 1 7 TRP HB2 4.813 2.265 7.362 5.733 5.462 6.056 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
26 1 3 LEU MD2 1 7 TRP HB3 4.729 2.245 7.213 6.970 6.713 7.217 0.004 11 0 "[ . 1 . 2 . 3 . 4]" 1
27 1 3 LEU MD2 1 7 TRP HD1 4.876 2.279 7.472 4.659 4.451 4.827 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
28 1 3 LEU MD2 1 7 TRP HE3 5.079 2.326 7.832 7.822 7.630 7.853 0.021 23 0 "[ . 1 . 2 . 3 . 4]" 1
29 1 3 LEU MD2 1 19 TYR QD 4.415 2.173 6.656 4.074 3.964 4.361 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
30 1 3 LEU MD2 1 19 TYR QE 4.506 2.194 6.818 2.280 2.169 2.823 0.024 19 0 "[ . 1 . 2 . 3 . 4]" 1
31 1 3 LEU MD2 1 32 PRO HB3 4.739 2.247 7.230 7.246 7.235 7.256 0.026 24 0 "[ . 1 . 2 . 3 . 4]" 1
32 1 3 LEU MD2 1 32 PRO HD2 4.792 2.260 7.325 4.057 3.998 4.147 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
33 1 3 LEU MD2 1 32 PRO HD3 4.669 2.231 7.106 5.038 4.899 5.177 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
34 1 3 LEU MD2 1 32 PRO HG2 4.720 2.243 7.196 5.573 5.338 5.859 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
35 1 3 LEU MD2 1 32 PRO HG3 4.645 2.226 7.064 6.115 5.851 6.401 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
36 1 3 LEU HG 1 4 PRO HD2 4.419 2.174 6.664 3.992 3.808 4.289 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
37 1 3 LEU HG 1 4 PRO HD3 3.002 . 4.158 4.198 4.177 4.234 0.076 11 0 "[ . 1 . 2 . 3 . 4]" 1
38 1 3 LEU HG 1 7 TRP H 5.281 2.373 8.190 4.792 4.368 5.235 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
39 1 3 LEU HG 1 7 TRP HB2 4.178 2.118 6.238 4.579 4.282 4.862 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
40 1 3 LEU HG 1 7 TRP HD1 4.990 2.305 7.674 3.368 3.015 3.725 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
41 1 3 LEU HG 1 7 TRP HE3 4.761 2.252 7.269 7.047 6.759 7.281 0.012 34 0 "[ . 1 . 2 . 3 . 4]" 1
42 1 4 PRO HA 1 5 ASP H 3.997 2.076 5.917 3.395 3.380 3.419 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
43 1 4 PRO HA 1 7 TRP HD1 4.008 2.079 5.938 5.672 5.581 5.754 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
44 1 4 PRO HB2 1 5 ASP H 4.430 2.176 6.683 3.211 3.155 3.262 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
45 1 4 PRO HB2 1 7 TRP HD1 3.976 2.071 5.881 3.804 3.747 3.869 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
46 1 4 PRO HB2 1 7 TRP HE1 4.858 2.275 7.442 2.971 2.446 3.389 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
47 1 4 PRO HB2 1 19 TYR QD 4.760 2.252 7.267 7.286 7.272 7.305 0.038 20 0 "[ . 1 . 2 . 3 . 4]" 1
48 1 4 PRO HB2 1 19 TYR QE 5.322 2.382 8.261 7.661 7.370 7.855 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
49 1 4 PRO HB3 1 5 ASP H 4.412 2.172 6.653 4.310 4.280 4.346 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
50 1 4 PRO HB3 1 7 TRP H 4.814 2.265 7.363 5.922 5.618 6.233 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
51 1 4 PRO HB3 1 7 TRP HD1 3.725 2.013 5.436 5.452 5.438 5.464 0.028 16 0 "[ . 1 . 2 . 3 . 4]" 1
52 1 4 PRO HB3 1 7 TRP HE1 4.600 2.215 6.984 4.197 3.809 4.513 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
53 1 4 PRO HD2 1 7 TRP HD1 4.470 2.185 6.755 2.370 2.180 2.606 0.005 38 0 "[ . 1 . 2 . 3 . 4]" 1
54 1 4 PRO HD2 1 32 PRO HG2 5.046 2.318 7.774 3.766 3.273 4.389 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
55 1 4 PRO HD2 1 32 PRO HG3 4.999 2.307 7.690 4.451 3.816 5.232 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
56 1 4 PRO HD2 1 33 ARG HA 5.234 2.362 8.107 6.242 5.862 6.849 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
57 1 4 PRO HD2 1 33 ARG HB3 4.381 2.165 6.596 5.168 4.382 5.729 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
58 1 4 PRO HD3 1 32 PRO HB2 3.947 2.065 5.830 5.353 4.673 5.837 0.007 34 0 "[ . 1 . 2 . 3 . 4]" 1
59 1 4 PRO HD3 1 32 PRO HG2 4.558 2.206 6.911 3.229 2.654 3.845 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
60 1 4 PRO HD3 1 32 PRO HG3 4.753 2.251 7.255 4.507 3.964 5.084 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
61 1 4 PRO HD3 1 33 ARG HA 4.300 2.146 6.455 4.711 4.309 5.312 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
62 1 4 PRO HD3 1 33 ARG HB3 3.897 2.053 5.741 3.436 2.641 3.968 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
63 1 4 PRO HG2 1 5 ASP H 4.569 2.208 6.929 4.713 4.609 4.817 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
64 1 4 PRO HG2 1 7 TRP H 5.409 2.402 8.417 5.631 5.157 6.039 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
65 1 4 PRO HG2 1 7 TRP HD1 3.975 2.071 5.879 4.394 4.081 4.675 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
66 1 4 PRO HG2 1 7 TRP HE1 4.834 2.269 7.399 2.251 2.241 2.267 0.029 7 0 "[ . 1 . 2 . 3 . 4]" 1
67 1 4 PRO HG2 1 19 TYR QD 5.035 2.316 7.754 7.179 7.089 7.282 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
68 1 4 PRO HG2 1 32 PRO HG2 4.554 2.205 6.903 3.149 2.807 3.221 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
69 1 4 PRO HG2 1 32 PRO HG3 4.318 2.150 6.485 4.084 3.710 4.358 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
70 1 4 PRO HG3 1 5 ASP H 4.932 2.292 7.572 4.650 4.596 4.695 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
71 1 4 PRO HG3 1 7 TRP HD1 3.904 2.055 5.753 5.338 5.170 5.513 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
72 1 4 PRO HG3 1 7 TRP HE1 4.939 2.294 7.585 3.672 3.505 3.834 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
73 1 4 PRO HG3 1 32 PRO HG2 4.780 2.257 7.303 3.970 3.652 4.014 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
74 1 4 PRO HG3 1 32 PRO HG3 4.211 2.126 6.297 5.359 5.084 5.663 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
75 1 5 ASP H 1 6 GLY H 4.788 2.259 7.318 2.436 2.352 2.572 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
76 1 5 ASP HA 1 6 GLY H 4.101 2.100 6.102 3.160 3.121 3.186 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
77 1 5 ASP HB2 1 6 GLY H 4.036 2.085 5.986 3.778 3.714 3.862 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
78 1 5 ASP HB3 1 6 GLY H 4.018 2.081 5.955 4.246 4.118 4.360 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
79 1 6 GLY H 1 7 TRP H 4.352 2.250 6.547 2.264 2.244 2.306 0.006 33 0 "[ . 1 . 2 . 3 . 4]" 1
80 1 6 GLY HA2 1 7 TRP H 4.573 2.209 6.937 3.434 3.338 3.506 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
81 1 6 GLY HA3 1 7 TRP H 5.052 2.320 7.784 3.027 2.852 3.194 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
82 1 7 TRP H 1 8 GLU H 4.587 2.212 6.962 4.385 4.337 4.424 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
83 1 7 TRP HA 1 8 GLU H 4.476 2.187 6.766 2.180 2.171 2.205 0.016 20 0 "[ . 1 . 2 . 3 . 4]" 1
84 1 7 TRP HA 1 21 ASN HA 4.587 2.212 6.962 2.215 2.190 2.373 0.022 31 0 "[ . 1 . 2 . 3 . 4]" 1
85 1 7 TRP HA 1 22 HIS H 4.726 2.245 7.208 3.016 2.777 3.236 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
86 1 7 TRP HB2 1 8 GLU H 4.737 2.247 7.228 2.683 2.570 2.780 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
87 1 7 TRP HB2 1 32 PRO HG3 4.747 2.249 7.245 6.210 5.393 7.220 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
88 1 7 TRP HB3 1 8 GLU H 4.725 2.244 7.205 3.328 3.222 3.418 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
89 1 7 TRP HD1 1 32 PRO HG2 4.603 2.216 6.990 5.205 4.484 6.065 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
90 1 7 TRP HD1 1 32 PRO HG3 4.767 2.254 7.280 5.142 4.167 6.348 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
91 1 7 TRP HE1 1 21 ASN HB2 5.029 2.314 7.744 5.917 5.601 6.009 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
92 1 7 TRP HE1 1 21 ASN HD21 4.606 2.217 6.995 5.270 4.268 6.820 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
93 1 7 TRP HE1 1 32 PRO HG2 4.702 2.239 7.165 3.092 2.552 3.664 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
94 1 7 TRP HE1 1 32 PRO HG3 4.994 2.306 7.682 3.206 2.391 4.234 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
95 1 7 TRP HE1 1 33 ARG HB3 5.112 2.334 7.891 5.927 5.295 6.440 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
96 1 7 TRP HE3 1 19 TYR HA 5.083 2.327 7.840 5.390 4.979 5.690 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
97 1 7 TRP HE3 1 19 TYR HB2 4.504 2.193 6.815 3.834 3.466 4.460 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
98 1 7 TRP HE3 1 19 TYR HB3 4.391 2.167 6.615 3.163 2.776 3.568 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
99 1 7 TRP HE3 1 20 ILE H 4.649 2.227 7.071 5.354 4.927 5.620 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
100 1 7 TRP HE3 1 21 ASN HB3 4.725 2.244 7.205 3.296 3.067 3.492 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
101 1 7 TRP HE3 1 32 PRO HG2 4.682 2.234 7.130 6.973 6.708 7.136 0.006 20 0 "[ . 1 . 2 . 3 . 4]" 1
102 1 7 TRP HE3 1 32 PRO HG3 4.574 2.209 6.939 5.574 5.104 6.120 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
103 1 7 TRP HH2 1 28 SER HB2 4.059 2.091 6.028 3.788 3.144 4.732 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
104 1 7 TRP HH2 1 28 SER HB3 4.670 2.231 7.108 4.226 3.557 4.808 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
105 1 7 TRP HZ2 1 21 ASN HB3 4.692 2.237 7.147 7.131 6.830 7.168 0.021 16 0 "[ . 1 . 2 . 3 . 4]" 1
106 1 7 TRP HZ2 1 26 THR MG 4.924 2.290 7.557 6.671 5.010 7.563 0.006 32 0 "[ . 1 . 2 . 3 . 4]" 1
107 1 7 TRP HZ2 1 32 PRO HB3 4.814 2.265 7.363 3.845 3.064 4.467 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
108 1 7 TRP HZ2 1 32 PRO HG2 4.715 2.242 7.189 3.118 2.495 3.436 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
109 1 7 TRP HZ2 1 32 PRO HG3 5.090 2.329 7.852 2.321 2.314 2.328 0.014 13 0 "[ . 1 . 2 . 3 . 4]" 1
110 1 7 TRP HZ3 1 19 TYR HB2 4.195 2.122 6.269 4.989 4.603 5.538 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
111 1 7 TRP HZ3 1 19 TYR HB3 4.294 2.145 6.443 5.046 4.705 5.557 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
112 1 7 TRP HZ3 1 26 THR HA 4.472 2.186 6.758 5.854 4.895 6.558 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
113 1 7 TRP HZ3 1 27 THR HA 4.918 2.289 7.547 4.635 3.572 5.249 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
114 1 7 TRP HZ3 1 28 SER HB2 4.741 2.248 7.234 2.731 2.243 3.847 0.005 21 0 "[ . 1 . 2 . 3 . 4]" 1
115 1 7 TRP HZ3 1 28 SER HB3 4.925 2.290 7.559 3.514 2.286 4.324 0.004 16 0 "[ . 1 . 2 . 3 . 4]" 1
116 1 8 GLU H 1 20 ILE H 4.462 2.184 6.741 2.890 2.548 3.268 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
117 1 8 GLU H 1 21 ASN HA 4.861 2.276 7.447 3.858 3.684 4.141 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
118 1 8 GLU HA 1 9 GLN H 3.964 2.069 5.860 2.299 2.237 2.362 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
119 1 8 GLU HB2 1 9 GLN H 4.226 2.129 6.323 4.213 3.889 4.424 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
120 1 8 GLU HB2 1 10 ALA MB 4.753 2.251 7.256 5.896 5.512 6.691 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
121 1 8 GLU HB2 1 22 HIS HD1 4.225 2.129 6.322 3.971 3.454 6.304 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
122 1 8 GLU HB3 1 22 HIS HD1 4.277 2.141 6.413 4.415 3.652 5.836 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
123 1 8 GLU HG2 1 9 GLN H 4.189 2.121 6.258 3.914 3.151 4.449 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
124 1 8 GLU HG2 1 10 ALA MB 4.977 2.303 7.653 5.508 4.275 6.444 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
125 1 8 GLU HG2 1 20 ILE MD 4.922 2.290 7.555 4.637 3.312 5.432 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
126 1 8 GLU HG2 1 20 ILE MG 4.767 2.254 7.280 6.963 5.907 7.294 0.014 9 0 "[ . 1 . 2 . 3 . 4]" 1
127 1 8 GLU HG2 1 22 HIS HD1 4.032 2.084 5.981 5.667 5.144 6.008 0.028 2 0 "[ . 1 . 2 . 3 . 4]" 1
128 1 8 GLU HG3 1 9 GLN H 4.259 2.137 6.381 3.553 2.564 4.539 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
129 1 8 GLU HG3 1 10 ALA MB 4.969 2.301 7.637 4.652 3.555 5.887 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
130 1 8 GLU HG3 1 22 HIS HD1 4.090 2.098 6.082 5.924 5.187 6.114 0.032 38 0 "[ . 1 . 2 . 3 . 4]" 1
131 1 9 GLN HA 1 10 ALA H 4.676 2.233 7.119 2.211 2.200 2.221 0.033 24 0 "[ . 1 . 2 . 3 . 4]" 1
132 1 9 GLN HA 1 19 TYR HA 5.322 2.382 8.261 2.402 2.360 2.547 0.022 12 0 "[ . 1 . 2 . 3 . 4]" 1
133 1 9 GLN HA 1 20 ILE H 5.146 2.341 7.950 3.811 3.505 3.982 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
134 1 9 GLN HB2 1 10 ALA H 4.098 2.100 6.097 4.385 4.158 4.602 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
135 1 9 GLN HB2 1 17 ILE MD 4.296 2.145 6.447 4.574 2.751 6.213 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
136 1 9 GLN HB2 1 17 ILE MG 4.308 2.148 6.468 5.515 4.789 5.875 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
137 1 9 GLN HB2 1 19 TYR QD 4.222 2.128 6.316 3.571 3.146 3.922 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
138 1 9 GLN HB2 1 19 TYR QE 4.398 2.169 6.627 2.726 2.363 3.092 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
139 1 9 GLN HB3 1 10 ALA H 4.128 2.106 6.149 4.444 4.236 4.579 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
140 1 9 GLN HB3 1 19 TYR QD 4.268 2.139 6.397 4.789 4.091 5.166 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
141 1 9 GLN HB3 1 19 TYR QE 4.438 2.178 6.698 3.787 2.994 4.349 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
142 1 9 GLN HB3 1 30 LEU MD2 4.069 2.093 6.045 6.068 6.058 6.077 0.032 39 0 "[ . 1 . 2 . 3 . 4]" 1
143 1 9 GLN HE21 1 17 ILE MD 4.531 2.199 6.862 3.663 2.458 6.039 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
144 1 9 GLN HE21 1 17 ILE MG 4.763 2.253 7.273 4.093 2.252 5.437 0.001 21 0 "[ . 1 . 2 . 3 . 4]" 1
145 1 9 GLN HE22 1 17 ILE MD 4.669 2.231 7.106 3.439 2.357 5.542 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
146 1 9 GLN HE22 1 17 ILE MG 4.898 2.284 7.511 4.043 2.824 5.099 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
147 1 9 GLN HG2 1 10 ALA H 4.379 2.164 6.593 3.644 2.634 5.077 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
148 1 9 GLN HG2 1 17 ILE MG 4.445 2.180 6.710 3.478 2.998 3.965 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
149 1 9 GLN HG2 1 19 TYR QD 4.569 2.208 6.930 5.161 4.112 5.813 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
150 1 9 GLN HG2 1 19 TYR QE 5.587 2.443 8.731 4.616 3.877 5.154 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
151 1 9 GLN HG3 1 17 ILE MD 3.809 2.033 5.585 3.072 2.029 4.387 0.004 23 0 "[ . 1 . 2 . 3 . 4]" 1
152 1 9 GLN HG3 1 17 ILE MG 4.447 2.180 6.713 3.743 2.901 4.725 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
153 1 10 ALA H 1 18 TYR H 4.141 2.110 6.173 3.075 2.729 3.461 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
154 1 10 ALA H 1 19 TYR HA 4.751 2.250 7.252 3.281 2.990 3.601 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
155 1 10 ALA HA 1 11 MET H 4.901 2.285 7.517 2.307 2.275 2.343 0.010 4 0 "[ . 1 . 2 . 3 . 4]" 1
156 1 10 ALA MB 1 11 MET H 5.100 2.331 7.869 2.659 2.615 2.797 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
157 1 10 ALA MB 1 12 THR MG 4.949 2.296 7.601 5.407 4.959 5.870 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
158 1 10 ALA MB 1 18 TYR QD 4.744 2.249 7.239 3.580 3.311 3.771 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
159 1 10 ALA MB 1 18 TYR QE 4.579 2.211 6.948 2.909 2.628 3.107 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
160 1 10 ALA MB 1 20 ILE MG 3.261 . 4.616 3.341 2.817 3.784 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
161 1 11 MET H 1 12 THR H 3.986 2.074 5.898 4.398 4.284 4.493 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
162 1 11 MET H 1 18 TYR QD 4.768 2.254 7.282 5.271 5.043 5.557 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
163 1 11 MET HA 1 12 THR H 3.999 2.077 5.922 2.176 2.141 2.197 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
164 1 11 MET HA 1 17 ILE HA 4.029 2.084 5.975 2.258 2.088 2.970 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
165 1 11 MET HA 1 18 TYR H 5.009 2.310 7.708 3.546 3.293 4.222 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
166 1 11 MET HA 1 18 TYR QD 4.845 2.272 7.417 3.722 3.352 4.225 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
167 1 11 MET HA 1 18 TYR QE 4.357 2.159 6.554 3.839 3.550 4.308 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
168 1 11 MET HB2 1 12 THR H 4.430 2.176 6.683 4.241 4.167 4.380 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
169 1 11 MET HB2 1 17 ILE HA 4.639 2.224 7.054 5.194 4.958 5.961 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
170 1 11 MET HB2 1 17 ILE MG 4.540 2.202 6.879 4.019 3.796 5.189 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
171 1 11 MET HB3 1 12 THR H 4.345 2.156 6.533 3.397 3.231 3.579 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
172 1 11 MET ME 1 12 THR H 4.551 2.204 6.897 5.542 3.605 6.460 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
173 1 11 MET HG2 1 12 THR H 4.335 2.154 6.516 4.729 4.320 5.528 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
174 1 11 MET HG2 1 17 ILE HA 3.695 2.007 5.384 3.977 3.018 5.295 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
175 1 11 MET HG2 1 17 ILE HG13 5.112 2.334 7.891 5.861 4.711 7.431 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
176 1 12 THR H 1 16 GLU H 4.397 2.172 6.625 3.446 3.066 3.906 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
177 1 12 THR H 1 17 ILE HA 3.027 . 4.202 3.016 2.771 3.392 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
178 1 12 THR HB 1 18 TYR QD 4.746 2.249 7.243 3.338 2.752 4.125 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
179 1 12 THR HB 1 18 TYR QE 4.372 2.163 6.582 2.224 2.156 2.711 0.007 21 0 "[ . 1 . 2 . 3 . 4]" 1
180 1 12 THR MG 1 14 ASP H 4.645 2.226 7.064 2.458 2.218 2.898 0.008 1 0 "[ . 1 . 2 . 3 . 4]" 1
181 1 12 THR MG 1 15 GLY H 5.149 2.342 7.955 2.847 2.490 3.126 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
182 1 12 THR MG 1 16 GLU HB2 4.752 2.251 7.254 2.527 2.241 3.059 0.010 19 0 "[ . 1 . 2 . 3 . 4]" 1
183 1 12 THR MG 1 16 GLU HB3 4.803 2.262 7.344 3.630 3.298 4.062 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
184 1 12 THR MG 1 16 GLU HG2 4.695 2.237 7.153 4.543 3.539 5.368 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
185 1 12 THR MG 1 18 TYR QD 4.783 2.258 7.308 2.940 2.447 3.518 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
186 1 12 THR MG 1 18 TYR QE 4.426 2.175 6.678 3.332 2.810 3.863 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
187 1 12 THR MG 1 29 TRP HH2 4.469 2.185 6.753 3.931 2.968 4.652 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
188 1 12 THR MG 1 29 TRP HZ2 4.396 2.168 6.623 5.985 5.024 6.632 0.009 3 0 "[ . 1 . 2 . 3 . 4]" 1
189 1 12 THR MG 1 29 TRP HZ3 4.453 2.181 6.725 3.403 2.687 4.165 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
190 1 13 GLN HB2 1 14 ASP H 3.893 2.052 5.734 4.160 4.008 4.269 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
191 1 13 GLN HB3 1 14 ASP H 4.548 2.203 6.892 3.245 2.896 3.428 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
192 1 13 GLN HG2 1 14 ASP H 3.403 . 4.867 4.516 4.116 4.893 0.026 26 0 "[ . 1 . 2 . 3 . 4]" 1
193 1 13 GLN HG3 1 14 ASP H 4.043 2.087 6.000 4.957 3.930 5.259 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
194 1 14 ASP HA 1 15 GLY H 4.928 2.291 7.566 3.349 3.280 3.412 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
195 1 14 ASP HB2 1 15 GLY H 4.775 2.256 7.295 4.192 4.083 4.264 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
196 1 14 ASP HB3 1 15 GLY H 4.885 2.281 7.489 3.351 3.106 3.536 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
197 1 15 GLY H 1 16 GLU H 3.975 2.275 5.878 2.266 2.258 2.275 0.017 32 0 "[ . 1 . 2 . 3 . 4]" 1
198 1 15 GLY HA2 1 16 GLU H 4.467 2.185 6.749 3.011 2.791 3.399 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
199 1 15 GLY HA3 1 16 GLU H 4.066 2.092 6.039 3.494 3.268 3.571 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
200 1 16 GLU H 1 17 ILE H 4.433 2.177 6.688 4.364 4.206 4.456 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
201 1 16 GLU HA 1 17 ILE H 3.971 2.070 5.871 2.241 2.145 2.298 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
202 1 16 GLU HA 1 17 ILE HB 4.858 2.275 7.442 5.689 5.623 5.788 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
203 1 16 GLU HA 1 17 ILE HG12 4.638 2.224 7.051 4.106 3.596 5.493 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
204 1 16 GLU HA 1 17 ILE HG13 4.947 2.296 7.599 5.435 4.004 6.042 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
205 1 16 GLU HA 1 17 ILE MG 4.821 2.266 7.376 3.520 3.309 3.705 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
206 1 16 GLU HB2 1 17 ILE H 4.715 2.242 7.189 3.978 3.835 4.214 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
207 1 16 GLU HB2 1 29 TRP HE3 4.504 2.193 6.815 4.656 4.045 5.621 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
208 1 16 GLU HB2 1 29 TRP HH2 4.299 2.146 6.452 3.521 2.841 4.113 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
209 1 16 GLU HB2 1 29 TRP HZ2 4.476 2.187 6.766 5.635 4.697 6.273 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
210 1 16 GLU HB2 1 29 TRP HZ3 4.198 2.123 6.273 2.734 2.212 3.434 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
211 1 16 GLU HB3 1 17 ILE H 4.043 2.087 6.000 2.837 2.704 3.258 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
212 1 16 GLU HB3 1 18 TYR QE 5.180 2.349 8.010 6.695 5.678 7.200 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
213 1 16 GLU HB3 1 29 TRP HE3 4.769 2.254 7.284 3.317 2.701 4.068 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
214 1 16 GLU HB3 1 29 TRP HH2 4.816 2.265 7.367 3.725 3.229 4.370 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
215 1 16 GLU HB3 1 29 TRP HZ2 4.773 2.255 7.291 5.361 4.772 6.100 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
216 1 16 GLU HB3 1 29 TRP HZ3 4.904 2.286 7.523 2.297 2.271 2.567 0.015 15 0 "[ . 1 . 2 . 3 . 4]" 1
217 1 16 GLU HB3 1 30 LEU HG 4.457 2.182 6.732 6.431 5.900 6.742 0.010 31 0 "[ . 1 . 2 . 3 . 4]" 1
218 1 16 GLU HG2 1 17 ILE H 4.249 2.134 6.363 4.323 3.809 5.210 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
219 1 16 GLU HG2 1 29 TRP HE3 6.000 2.538 9.462 5.699 4.755 6.963 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
220 1 16 GLU HG2 1 29 TRP HZ2 4.387 2.166 6.608 6.581 6.216 6.620 0.012 26 0 "[ . 1 . 2 . 3 . 4]" 1
221 1 16 GLU HG2 1 29 TRP HZ3 4.472 2.186 6.758 4.701 3.916 5.067 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
222 1 17 ILE HA 1 18 TYR H 4.643 2.225 7.061 2.256 2.214 2.335 0.011 30 0 "[ . 1 . 2 . 3 . 4]" 1
223 1 17 ILE HB 1 18 TYR H 4.721 2.243 7.199 2.921 2.728 3.253 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
224 1 17 ILE MD 1 18 TYR H 4.861 2.276 7.447 4.804 3.380 5.224 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
225 1 17 ILE MD 1 19 TYR QD 5.102 2.331 7.873 4.991 3.038 5.471 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
226 1 17 ILE MD 1 19 TYR QE 4.953 2.297 7.609 3.943 2.388 4.613 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
227 1 17 ILE HG12 1 18 TYR H 4.901 2.285 7.517 4.704 3.602 5.168 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
228 1 17 ILE HG12 1 19 TYR QD 4.135 2.108 6.161 5.966 4.080 6.183 0.021 12 0 "[ . 1 . 2 . 3 . 4]" 1
229 1 17 ILE HG12 1 19 TYR QE 4.072 2.094 6.051 5.542 3.871 5.995 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
230 1 17 ILE HG13 1 18 TYR H 5.064 2.322 7.806 4.142 3.701 4.745 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
231 1 17 ILE HG13 1 19 TYR QD 4.417 2.173 6.661 4.639 4.437 5.636 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
232 1 17 ILE HG13 1 19 TYR QE 4.596 2.214 6.977 4.197 3.736 5.040 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
233 1 17 ILE HG13 1 31 ASP HB2 4.786 2.258 7.314 6.623 5.956 7.197 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
234 1 17 ILE MG 1 18 TYR H 4.733 2.246 7.220 3.889 3.749 4.068 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
235 1 17 ILE MG 1 19 TYR QD 4.626 2.221 7.031 6.326 6.075 6.662 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
236 1 17 ILE MG 1 19 TYR QE 4.727 2.245 7.210 5.798 5.454 6.209 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
237 1 18 TYR HA 1 19 TYR H 4.928 2.291 7.566 2.267 2.257 2.283 0.034 4 0 "[ . 1 . 2 . 3 . 4]" 1
238 1 18 TYR HB2 1 19 TYR H 4.925 2.290 7.559 3.016 2.771 3.171 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
239 1 18 TYR HB3 1 19 TYR H 4.107 2.102 6.113 4.081 3.931 4.197 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
240 1 18 TYR HB3 1 29 TRP HE3 4.551 2.204 6.897 2.996 2.418 3.601 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
241 1 18 TYR QD 1 20 ILE HG12 4.936 2.293 7.579 4.633 4.247 5.055 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
242 1 18 TYR QD 1 20 ILE HG13 4.317 2.150 6.484 5.979 5.685 6.279 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
243 1 18 TYR QD 1 20 ILE MG 4.833 2.269 7.396 2.402 2.252 2.838 0.017 38 0 "[ . 1 . 2 . 3 . 4]" 1
244 1 18 TYR QE 1 20 ILE HB 4.545 2.203 6.888 5.004 4.835 5.237 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
245 1 18 TYR QE 1 20 ILE MD 5.109 2.333 7.884 3.650 3.197 4.110 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
246 1 18 TYR QE 1 20 ILE HG12 5.587 2.443 8.731 4.529 4.064 4.881 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
247 1 18 TYR QE 1 20 ILE HG13 4.040 2.086 5.994 5.811 5.467 6.005 0.010 9 0 "[ . 1 . 2 . 3 . 4]" 1
248 1 18 TYR QE 1 20 ILE MG 4.547 2.203 6.890 2.277 2.194 2.470 0.009 20 0 "[ . 1 . 2 . 3 . 4]" 1
249 1 18 TYR QE 1 27 THR HA 4.842 2.271 7.413 6.571 6.152 7.011 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
250 1 18 TYR QE 1 27 THR HG1 5.133 2.338 7.927 5.938 4.749 7.928 0.001 31 0 "[ . 1 . 2 . 3 . 4]" 1
251 1 19 TYR H 1 20 ILE H 4.503 2.193 6.813 4.366 4.302 4.437 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
252 1 19 TYR H 1 29 TRP HA 4.521 2.197 6.844 3.142 2.848 3.524 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
253 1 19 TYR HA 1 20 ILE H 4.269 2.139 6.399 2.131 2.124 2.136 0.015 10 0 "[ . 1 . 2 . 3 . 4]" 1
254 1 19 TYR HB2 1 20 ILE H 4.837 2.270 7.403 4.428 4.377 4.496 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
255 1 19 TYR HB3 1 20 ILE H 4.593 2.214 6.973 3.535 3.411 3.662 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
256 1 19 TYR QD 1 20 ILE H 4.738 2.247 7.229 4.071 3.724 4.257 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
257 1 19 TYR QD 1 31 ASP HB3 4.767 2.254 7.280 5.975 5.634 6.493 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
258 1 19 TYR QD 1 32 PRO HD2 4.694 2.237 7.151 4.821 4.474 5.298 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
259 1 19 TYR QD 1 32 PRO HD3 4.551 2.204 6.897 4.166 3.597 4.520 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
260 1 19 TYR QD 1 32 PRO HG2 5.311 2.379 8.242 6.185 5.747 6.790 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
261 1 19 TYR QD 1 32 PRO HG3 4.798 2.261 7.334 5.467 5.018 6.135 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
262 1 19 TYR QE 1 20 ILE H 4.999 2.307 7.690 5.918 5.684 6.095 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
263 1 19 TYR QE 1 31 ASP HB3 4.812 2.264 7.359 4.179 3.738 4.513 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
264 1 19 TYR QE 1 32 PRO HD2 5.214 2.357 8.071 4.416 3.872 5.319 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
265 1 19 TYR QE 1 32 PRO HD3 4.720 2.243 7.197 4.314 3.511 4.989 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
266 1 19 TYR QE 1 32 PRO HG2 4.927 2.291 7.562 6.186 5.506 7.172 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
267 1 20 ILE H 1 21 ASN H 4.728 2.245 7.211 4.343 4.269 4.426 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
268 1 20 ILE HA 1 21 ASN H 4.128 2.106 6.149 2.160 2.133 2.201 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
269 1 20 ILE HA 1 27 THR HA 4.381 2.165 6.448 3.067 2.747 3.525 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
270 1 20 ILE HA 1 28 SER H 3.986 2.074 5.899 4.225 3.744 4.587 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
271 1 20 ILE HB 1 22 HIS HD1 4.588 2.213 6.964 5.054 4.359 6.149 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
272 1 20 ILE HB 1 22 HIS HE1 4.807 2.263 7.350 4.417 3.605 5.890 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
273 1 20 ILE MD 1 21 ASN H 5.017 2.312 7.722 5.344 5.181 5.462 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
274 1 20 ILE MD 1 22 HIS H 5.259 2.367 8.150 5.552 5.163 5.860 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
275 1 20 ILE MD 1 22 HIS HD1 4.742 2.248 7.237 4.345 3.656 4.837 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
276 1 20 ILE MD 1 22 HIS HE1 4.655 2.228 7.081 2.654 2.226 3.363 0.002 17 0 "[ . 1 . 2 . 3 . 4]" 1
277 1 20 ILE MD 1 27 THR MG 5.043 2.318 7.769 5.267 4.686 5.714 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
278 1 20 ILE HG12 1 21 ASN H 4.649 2.227 7.071 5.230 5.186 5.289 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
279 1 20 ILE HG12 1 22 HIS HD1 5.035 2.316 7.754 5.567 4.977 6.566 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
280 1 20 ILE HG12 1 22 HIS HE1 4.861 2.276 7.447 4.232 3.863 5.120 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
281 1 20 ILE HG13 1 21 ASN H 4.620 2.220 7.020 4.699 4.527 4.798 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
282 1 20 ILE HG13 1 22 HIS HD1 5.105 2.332 7.878 3.865 3.265 5.032 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
283 1 20 ILE MG 1 21 ASN H 5.002 2.308 7.696 3.915 3.787 4.038 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
284 1 20 ILE MG 1 22 HIS HD1 5.182 2.350 8.014 6.055 5.568 6.764 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
285 1 20 ILE MG 1 22 HIS HE1 4.739 2.247 7.230 5.056 4.490 6.095 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
286 1 21 ASN H 1 26 THR H 4.780 2.257 7.084 3.287 3.029 3.729 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
287 1 21 ASN H 1 27 THR HA 4.856 2.274 7.437 3.214 2.999 3.411 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
288 1 21 ASN HA 1 22 HIS H 5.137 2.339 7.935 2.291 2.283 2.299 0.056 16 0 "[ . 1 . 2 . 3 . 4]" 1
289 1 21 ASN HB3 1 22 HIS H 4.499 2.192 6.806 4.394 4.294 4.491 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
290 1 22 HIS H 1 23 LYS H 4.358 2.159 6.556 2.395 2.173 2.586 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
291 1 22 HIS HA 1 23 LYS H 4.784 2.258 7.310 3.403 3.333 3.463 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
292 1 22 HIS HA 1 25 LYS H 4.439 2.178 6.700 3.583 3.391 3.718 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
293 1 22 HIS HB2 1 23 LYS H 4.845 2.272 7.417 3.197 2.935 3.364 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
294 1 22 HIS HD1 1 25 LYS HA 4.994 2.306 7.682 7.566 7.213 7.688 0.006 31 0 "[ . 1 . 2 . 3 . 4]" 1
295 1 23 LYS H 1 24 ASN H 5.322 2.382 8.261 2.375 2.364 2.427 0.017 32 0 "[ . 1 . 2 . 3 . 4]" 1
296 1 23 LYS H 1 26 THR H 4.904 2.286 7.523 5.117 4.811 5.372 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
297 1 23 LYS HA 1 24 ASN H 4.656 2.228 7.084 3.510 3.449 3.561 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
298 1 23 LYS HB2 1 24 ASN H 4.582 2.211 6.954 2.874 2.352 3.136 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
299 1 23 LYS HB3 1 24 ASN H 4.735 2.247 7.224 3.776 3.281 4.086 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
300 1 23 LYS HD3 1 24 ASN H 4.536 2.201 6.871 5.445 4.702 6.326 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
301 1 23 LYS HG3 1 24 ASN H 4.963 2.299 7.627 4.803 4.187 5.391 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
302 1 24 ASN H 1 25 LYS H 3.807 2.032 5.582 2.106 2.021 2.316 0.011 18 0 "[ . 1 . 2 . 3 . 4]" 1
303 1 24 ASN H 1 26 THR H 4.545 2.203 6.888 3.707 3.352 4.140 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
304 1 24 ASN HA 1 25 LYS H 5.409 2.402 8.417 3.325 3.259 3.371 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
305 1 24 ASN HB2 1 25 LYS H 4.511 2.195 6.826 3.464 3.370 3.654 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
306 1 24 ASN HB3 1 25 LYS H 4.829 2.268 7.390 4.182 3.967 4.323 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
307 1 25 LYS H 1 26 THR H 4.430 2.176 6.683 2.694 2.548 2.879 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
308 1 25 LYS HA 1 26 THR H 4.586 2.212 6.960 2.746 2.598 2.918 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
309 1 25 LYS HB2 1 26 THR H 4.834 2.269 7.399 4.604 4.512 4.655 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
310 1 25 LYS HD2 1 26 THR H 5.097 2.330 7.865 6.670 5.054 7.046 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
311 1 25 LYS HG2 1 26 THR H 4.795 2.260 7.330 4.695 4.510 4.875 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
312 1 26 THR HA 1 27 THR H 5.146 2.341 7.950 2.331 2.325 2.338 0.017 26 0 "[ . 1 . 2 . 3 . 4]" 1
313 1 26 THR HB 1 27 THR H 5.070 2.324 7.817 3.391 2.713 4.047 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
314 1 26 THR MG 1 27 THR H 5.397 2.399 8.394 3.317 2.387 3.692 0.013 29 0 "[ . 1 . 2 . 3 . 4]" 1
315 1 27 THR HA 1 28 SER H 3.961 2.068 5.855 2.182 2.142 2.248 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
316 1 27 THR HB 1 28 SER H 5.035 2.316 7.754 3.799 2.878 4.109 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
317 1 27 THR HG1 1 28 SER H 4.802 2.262 7.342 5.058 4.534 5.431 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
318 1 27 THR MG 1 28 SER H 4.606 2.217 6.995 2.619 2.219 3.407 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
319 1 28 SER HA 1 29 TRP H 4.466 2.184 6.747 2.285 2.236 2.377 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
320 1 28 SER HB2 1 29 TRP H 4.963 2.299 7.627 4.011 2.854 4.272 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
321 1 28 SER HB3 1 29 TRP H 4.505 2.193 6.816 3.435 2.754 4.131 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
322 1 29 TRP H 1 30 LEU MD2 4.867 2.277 7.457 6.044 5.747 6.214 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
323 1 29 TRP HA 1 30 LEU H 4.698 2.238 7.159 3.583 3.566 3.606 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
324 1 29 TRP HB2 1 30 LEU H 4.809 2.264 7.355 2.399 2.261 2.639 0.002 20 0 "[ . 1 . 2 . 3 . 4]" 1
325 1 29 TRP HB2 1 30 LEU MD2 4.889 2.282 7.496 4.969 4.509 5.417 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
326 1 29 TRP HB3 1 30 LEU H 5.024 2.313 7.735 3.063 2.697 3.541 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
327 1 29 TRP HB3 1 30 LEU MD1 4.594 2.214 6.974 4.105 3.823 4.352 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
328 1 29 TRP HB3 1 30 LEU MD2 4.994 2.306 7.682 4.076 3.462 4.353 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
329 1 30 LEU HA 1 31 ASP H 4.757 2.252 7.262 2.348 2.286 2.406 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
330 1 30 LEU HA 1 31 ASP HB2 3.353 . 4.779 4.416 4.258 4.681 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
331 1 30 LEU HA 1 31 ASP HB3 4.423 2.175 6.672 4.789 4.572 4.943 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
332 1 30 LEU HB2 1 31 ASP H 4.732 2.246 7.218 3.767 3.681 3.830 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
333 1 30 LEU MD1 1 31 ASP H 5.058 2.321 7.795 3.908 3.713 4.044 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
334 1 30 LEU MD2 1 31 ASP H 5.196 2.353 8.040 2.447 2.347 2.719 0.006 3 0 "[ . 1 . 2 . 3 . 4]" 1
335 1 30 LEU HG 1 31 ASP H 4.959 2.298 7.620 4.379 4.303 4.555 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
336 1 31 ASP HA 1 32 PRO HD3 3.895 2.053 5.737 2.133 2.050 2.225 0.003 37 0 "[ . 1 . 2 . 3 . 4]" 1
337 1 31 ASP HB2 1 34 LEU HB2 4.885 2.281 7.489 5.388 4.004 6.873 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
338 1 31 ASP HB2 1 34 LEU MD1 4.504 2.193 6.814 4.161 3.237 6.442 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
339 1 31 ASP HB3 1 34 LEU MD1 4.613 2.218 7.008 3.030 2.213 5.641 0.006 39 0 "[ . 1 . 2 . 3 . 4]" 1
340 1 32 PRO HA 1 33 ARG H 3.624 . 5.258 3.434 3.385 3.524 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
341 1 32 PRO HD2 1 33 ARG H 5.052 2.320 7.784 2.511 2.328 2.698 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
342 1 32 PRO HD3 1 33 ARG H 4.732 2.246 7.218 3.787 3.659 3.944 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
343 1 32 PRO HG2 1 33 ARG H 4.824 2.267 7.381 2.925 2.510 3.289 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
344 1 32 PRO HG3 1 33 ARG H 4.648 2.226 7.069 4.239 3.956 4.489 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
345 1 33 ARG H 1 34 LEU H 4.879 2.280 7.478 2.407 2.304 2.679 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
346 1 33 ARG HA 1 34 LEU H 4.582 2.211 6.954 3.387 3.314 3.520 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
347 1 34 LEU H 1 35 ASP H 4.258 2.136 6.379 2.513 2.404 2.693 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
348 1 34 LEU HB2 1 35 ASP H 4.842 2.271 7.413 3.330 3.072 3.510 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
349 1 34 LEU MD1 1 35 ASP H 5.019 2.312 7.725 4.876 4.183 5.195 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
350 1 34 LEU MD2 1 35 ASP H 5.097 2.330 7.865 4.687 4.120 5.259 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
351 1 34 LEU HG 1 35 ASP H 4.918 2.289 7.547 4.932 4.380 5.713 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
352 1 35 ASP H 1 36 PRO HD2 4.199 2.123 6.274 2.124 2.100 2.306 0.023 9 0 "[ . 1 . 2 . 3 . 4]" 1
353 1 35 ASP HA 1 36 PRO HD2 2.736 . 3.686 3.710 3.692 3.734 0.048 9 0 "[ . 1 . 2 . 3 . 4]" 1
354 1 35 ASP HB2 1 36 PRO HD2 3.975 2.071 5.878 3.643 2.569 4.660 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
355 1 35 ASP HB3 1 36 PRO HD2 4.028 2.083 5.972 2.948 2.453 4.109 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
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