NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
584613 |
2mwd   |
25313 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mwd
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 221
_Distance_constraint_stats_list.Viol_count 337
_Distance_constraint_stats_list.Viol_total 144.284
_Distance_constraint_stats_list.Viol_max 1.384
_Distance_constraint_stats_list.Viol_rms 0.0318
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0023
_Distance_constraint_stats_list.Viol_average_violations_only 0.0252
_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 SER 0.041 0.014 8 0 "[ . 1 . ]"
1 2 GLU 0.094 0.014 8 0 "[ . 1 . ]"
1 3 TRP 0.572 0.025 17 0 "[ . 1 . ]"
1 4 THR 0.401 0.026 15 0 "[ . 1 . ]"
1 5 GLU 0.107 0.016 15 0 "[ . 1 . ]"
1 6 ARG 4.910 1.384 8 4 "[ .* + * - . ]"
1 7 LYS 0.761 0.060 4 0 "[ . 1 . ]"
1 8 THR 0.290 0.026 15 0 "[ . 1 . ]"
1 9 ALA 0.004 0.002 11 0 "[ . 1 . ]"
1 10 ASP 0.000 0.000 . 0 "[ . 1 . ]"
1 11 GLY 0.000 0.000 . 0 "[ . 1 . ]"
1 12 LYS 0.016 0.006 10 0 "[ . 1 . ]"
1 13 THR 0.181 0.017 3 0 "[ . 1 . ]"
1 14 TYR 1.223 0.369 11 0 "[ . 1 . ]"
1 15 TYR 0.286 0.016 15 0 "[ . 1 . ]"
1 16 TYR 5.925 1.384 8 4 "[ .* + * - . ]"
1 17 ASN 0.206 0.024 15 0 "[ . 1 . ]"
1 18 ASN 0.130 0.013 5 0 "[ . 1 . ]"
1 19 ARG 0.388 0.025 17 0 "[ . 1 . ]"
1 20 THR 0.014 0.007 13 0 "[ . 1 . ]"
1 21 LEU 0.000 0.000 . 0 "[ . 1 . ]"
1 22 GLU 0.143 0.012 11 0 "[ . 1 . ]"
1 23 SER 0.143 0.016 15 0 "[ . 1 . ]"
1 24 THR 0.127 0.016 15 0 "[ . 1 . ]"
1 25 TRP 0.649 0.042 15 0 "[ . 1 . ]"
1 26 GLU 0.178 0.019 3 0 "[ . 1 . ]"
1 27 LYS 0.093 0.016 2 0 "[ . 1 . ]"
1 28 PRO 0.094 0.016 2 0 "[ . 1 . ]"
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 SER HA 1 2 GLU H 4.157 2.113 6.201 2.942 2.129 3.573 . 0 0 "[ . 1 . ]" 1
2 1 1 SER HA 1 3 TRP H 5.140 2.340 7.939 4.089 3.324 5.427 . 0 0 "[ . 1 . ]" 1
3 1 1 SER HB2 1 2 GLU H 4.168 2.116 6.220 3.456 2.101 4.409 0.014 8 0 "[ . 1 . ]" 1
4 1 1 SER HB2 1 3 TRP H 5.286 2.374 8.198 4.894 2.896 6.341 . 0 0 "[ . 1 . ]" 1
5 1 1 SER HB3 1 2 GLU H 4.330 2.153 6.506 3.777 2.144 4.566 0.009 6 0 "[ . 1 . ]" 1
6 1 1 SER HB3 1 3 TRP H 4.948 2.296 7.600 4.879 3.667 6.347 . 0 0 "[ . 1 . ]" 1
7 1 2 GLU H 1 3 TRP H 4.331 2.153 6.508 2.423 2.149 4.296 0.004 1 0 "[ . 1 . ]" 1
8 1 2 GLU HA 1 3 TRP H 4.429 2.176 6.682 3.354 2.164 3.549 0.012 3 0 "[ . 1 . ]" 1
9 1 2 GLU HB2 1 3 TRP H 4.623 2.221 7.025 3.616 2.398 4.263 . 0 0 "[ . 1 . ]" 1
10 1 2 GLU HB2 1 3 TRP HD1 4.676 2.233 7.119 5.429 3.553 6.645 . 0 0 "[ . 1 . ]" 1
11 1 2 GLU HB3 1 3 TRP H 4.866 2.277 7.456 3.733 2.286 4.400 . 0 0 "[ . 1 . ]" 1
12 1 2 GLU HB3 1 3 TRP HD1 4.359 2.160 6.558 5.459 3.434 6.568 0.010 4 0 "[ . 1 . ]" 1
13 1 2 GLU HG2 1 3 TRP H 4.476 2.187 6.764 3.843 2.552 5.519 . 0 0 "[ . 1 . ]" 1
14 1 2 GLU HG2 1 3 TRP HD1 4.306 2.148 6.465 4.799 3.079 6.469 0.003 16 0 "[ . 1 . ]" 1
15 1 2 GLU HG2 1 3 TRP HE1 4.676 2.233 7.119 4.556 3.333 6.403 . 0 0 "[ . 1 . ]" 1
16 1 3 TRP HA 1 4 THR H 4.622 2.221 7.024 2.225 2.203 2.300 0.018 14 0 "[ . 1 . ]" 1
17 1 3 TRP HA 1 17 ASN HA 4.484 2.189 6.779 3.237 2.616 3.985 . 0 0 "[ . 1 . ]" 1
18 1 3 TRP HA 1 18 ASN H 4.936 2.293 7.579 4.247 3.434 5.278 . 0 0 "[ . 1 . ]" 1
19 1 3 TRP HB2 1 4 THR H 4.600 2.215 6.985 4.111 3.820 4.340 . 0 0 "[ . 1 . ]" 1
20 1 3 TRP HB3 1 4 THR H 5.267 2.369 8.166 3.278 2.851 3.633 . 0 0 "[ . 1 . ]" 1
21 1 3 TRP HD1 1 28 PRO HB2 4.644 2.225 7.062 5.921 4.127 6.944 . 0 0 "[ . 1 . ]" 1
22 1 3 TRP HD1 1 28 PRO HB3 4.962 2.299 7.626 6.870 5.398 7.627 0.001 12 0 "[ . 1 . ]" 1
23 1 3 TRP HD1 1 28 PRO HG2 4.654 2.228 7.081 4.479 3.489 5.268 . 0 0 "[ . 1 . ]" 1
24 1 3 TRP HD1 1 28 PRO HG3 4.724 2.244 7.204 5.516 3.714 7.026 . 0 0 "[ . 1 . ]" 1
25 1 3 TRP HE1 1 17 ASN HD22 5.185 2.350 8.020 7.564 6.115 8.031 0.012 13 0 "[ . 1 . ]" 1
26 1 3 TRP HE1 1 28 PRO HB2 4.443 2.179 6.707 4.533 2.956 5.978 . 0 0 "[ . 1 . ]" 1
27 1 3 TRP HE1 1 28 PRO HB3 4.758 2.252 7.265 5.342 3.605 6.649 . 0 0 "[ . 1 . ]" 1
28 1 3 TRP HE1 1 28 PRO HG2 4.640 2.225 7.056 3.576 2.308 4.903 . 0 0 "[ . 1 . ]" 1
29 1 3 TRP HE1 1 28 PRO HG3 4.910 2.287 7.533 4.393 3.003 5.926 . 0 0 "[ . 1 . ]" 1
30 1 3 TRP HE3 1 15 TYR HA 4.603 2.216 6.990 5.726 5.366 6.068 . 0 0 "[ . 1 . ]" 1
31 1 3 TRP HE3 1 15 TYR HB2 4.946 2.295 7.596 4.979 4.640 5.307 . 0 0 "[ . 1 . ]" 1
32 1 3 TRP HE3 1 15 TYR QD 4.513 2.195 6.830 6.129 5.686 6.497 . 0 0 "[ . 1 . ]" 1
33 1 3 TRP HE3 1 17 ASN HB3 4.783 2.258 7.309 4.259 3.452 4.886 . 0 0 "[ . 1 . ]" 1
34 1 3 TRP HE3 1 24 THR MG 4.580 2.211 6.948 5.053 4.386 5.507 . 0 0 "[ . 1 . ]" 1
35 1 3 TRP HH2 1 17 ASN HB3 4.727 2.245 7.209 5.243 4.952 5.585 . 0 0 "[ . 1 . ]" 1
36 1 3 TRP HH2 1 19 ARG HA 5.102 2.331 7.873 7.785 7.329 7.884 0.011 7 0 "[ . 1 . ]" 1
37 1 3 TRP HH2 1 22 GLU HG3 4.725 2.244 7.205 7.212 7.206 7.218 0.012 11 0 "[ . 1 . ]" 1
38 1 3 TRP HH2 1 24 THR MG 4.823 2.267 7.380 5.068 3.993 5.681 . 0 0 "[ . 1 . ]" 1
39 1 3 TRP HZ2 1 17 ASN HD22 4.653 2.228 7.078 5.460 5.025 5.896 . 0 0 "[ . 1 . ]" 1
40 1 3 TRP HZ2 1 24 THR MG 4.689 2.236 7.143 5.612 4.565 6.586 . 0 0 "[ . 1 . ]" 1
41 1 3 TRP HZ2 1 28 PRO HB2 4.379 2.164 6.595 5.035 3.605 6.375 . 0 0 "[ . 1 . ]" 1
42 1 3 TRP HZ2 1 28 PRO HG3 4.828 2.268 7.389 4.267 2.867 5.516 . 0 0 "[ . 1 . ]" 1
43 1 3 TRP HZ3 1 15 TYR HB2 4.379 2.164 6.595 6.252 5.736 6.603 0.008 13 0 "[ . 1 . ]" 1
44 1 3 TRP HZ3 1 17 ASN HB3 4.654 2.228 7.081 3.176 2.858 3.514 . 0 0 "[ . 1 . ]" 1
45 1 3 TRP HZ3 1 19 ARG HA 4.632 2.223 7.042 7.002 6.686 7.067 0.025 17 0 "[ . 1 . ]" 1
46 1 3 TRP HZ3 1 24 THR MG 4.717 2.242 7.191 4.786 3.982 5.434 . 0 0 "[ . 1 . ]" 1
47 1 4 THR H 1 16 TYR H 5.028 2.314 7.742 3.516 3.114 4.035 . 0 0 "[ . 1 . ]" 1
48 1 4 THR H 1 17 ASN HA 4.883 2.281 7.486 3.576 3.053 4.045 . 0 0 "[ . 1 . ]" 1
49 1 4 THR HA 1 5 GLU H 4.100 2.100 6.099 2.197 2.158 2.241 . 0 0 "[ . 1 . ]" 1
50 1 4 THR HB 1 5 GLU H 4.346 2.157 6.535 4.447 4.402 4.495 . 0 0 "[ . 1 . ]" 1
51 1 4 THR HB 1 16 TYR QD 4.738 2.247 7.229 3.450 2.892 4.001 . 0 0 "[ . 1 . ]" 1
52 1 4 THR MG 1 5 GLU H 4.629 2.222 7.035 3.300 3.125 3.501 . 0 0 "[ . 1 . ]" 1
53 1 4 THR MG 1 8 THR H 4.822 2.267 7.377 7.393 7.384 7.403 0.026 15 0 "[ . 1 . ]" 1
54 1 4 THR MG 1 14 TYR QD 4.616 2.219 7.013 4.936 4.290 5.354 . 0 0 "[ . 1 . ]" 1
55 1 4 THR MG 1 16 TYR QD 4.870 2.278 7.463 3.769 3.030 4.496 . 0 0 "[ . 1 . ]" 1
56 1 4 THR MG 1 16 TYR QE 4.833 2.269 7.397 5.509 4.735 6.216 . 0 0 "[ . 1 . ]" 1
57 1 5 GLU HA 1 6 ARG H 4.346 2.157 6.535 2.193 2.155 2.269 0.002 6 0 "[ . 1 . ]" 1
58 1 5 GLU HA 1 15 TYR HA 4.694 2.237 7.151 2.859 2.376 3.173 . 0 0 "[ . 1 . ]" 1
59 1 5 GLU HA 1 15 TYR QD 4.721 2.243 7.199 2.376 2.227 2.917 0.016 15 0 "[ . 1 . ]" 1
60 1 5 GLU HA 1 15 TYR QE 4.544 2.202 6.886 3.804 3.198 4.353 . 0 0 "[ . 1 . ]" 1
61 1 5 GLU HA 1 16 TYR H 4.826 2.267 7.384 4.353 3.785 4.703 . 0 0 "[ . 1 . ]" 1
62 1 5 GLU HB2 1 6 ARG H 5.144 2.341 7.948 4.346 4.176 4.458 . 0 0 "[ . 1 . ]" 1
63 1 5 GLU HB2 1 13 THR MG 4.202 2.175 6.280 4.229 3.471 5.859 . 0 0 "[ . 1 . ]" 1
64 1 5 GLU HB2 1 15 TYR QD 4.389 2.167 6.611 4.331 3.707 4.822 . 0 0 "[ . 1 . ]" 1
65 1 5 GLU HB2 1 15 TYR QE 4.434 2.177 6.690 4.727 3.788 5.622 . 0 0 "[ . 1 . ]" 1
66 1 5 GLU HB3 1 6 ARG H 4.764 2.253 7.274 3.910 3.818 4.013 . 0 0 "[ . 1 . ]" 1
67 1 5 GLU HG2 1 6 ARG H 4.891 2.283 7.500 5.239 4.730 5.783 . 0 0 "[ . 1 . ]" 1
68 1 5 GLU HG2 1 15 TYR QD 4.477 2.187 6.767 2.855 2.175 4.433 0.012 4 0 "[ . 1 . ]" 1
69 1 5 GLU HG2 1 15 TYR QE 4.668 2.231 7.104 3.543 2.229 5.871 0.002 13 0 "[ . 1 . ]" 1
70 1 6 ARG H 1 14 TYR H 2.683 . 3.594 3.514 3.005 3.598 0.005 12 0 "[ . 1 . ]" 1
71 1 6 ARG H 1 15 TYR HA 5.203 2.354 8.051 3.541 3.333 3.787 . 0 0 "[ . 1 . ]" 1
72 1 6 ARG HA 1 7 LYS H 5.427 2.406 8.447 2.367 2.346 2.383 0.060 4 0 "[ . 1 . ]" 1
73 1 6 ARG HB2 1 7 LYS H 4.005 2.078 5.931 4.202 4.003 4.567 . 0 0 "[ . 1 . ]" 1
74 1 6 ARG HB2 1 14 TYR QE 4.662 2.230 7.094 4.458 3.842 4.854 . 0 0 "[ . 1 . ]" 1
75 1 6 ARG HB3 1 7 LYS H 4.723 2.244 7.202 4.081 3.808 4.383 . 0 0 "[ . 1 . ]" 1
76 1 6 ARG HB3 1 14 TYR QD 4.524 2.198 6.850 3.837 3.301 4.144 . 0 0 "[ . 1 . ]" 1
77 1 6 ARG HB3 1 14 TYR QE 5.300 2.377 8.224 3.128 2.402 3.601 . 0 0 "[ . 1 . ]" 1
78 1 6 ARG QD 1 16 TYR QB 4.273 2.140 6.406 4.991 4.179 5.726 . 0 0 "[ . 1 . ]" 1
79 1 6 ARG HE 1 16 TYR QB 4.272 2.224 6.404 6.341 5.246 7.788 1.384 8 4 "[ .* + * - . ]" 1
80 1 7 LYS HA 1 8 THR H 3.056 . 4.252 2.109 2.014 2.185 . 0 0 "[ . 1 . ]" 1
81 1 7 LYS HA 1 13 THR HA 4.276 2.141 6.411 2.171 2.123 2.512 0.017 3 0 "[ . 1 . ]" 1
82 1 7 LYS HA 1 14 TYR H 4.731 2.246 7.217 3.411 2.891 4.103 . 0 0 "[ . 1 . ]" 1
83 1 7 LYS HA 1 14 TYR QD 4.648 2.227 7.070 3.983 3.087 5.251 . 0 0 "[ . 1 . ]" 1
84 1 7 LYS HA 1 14 TYR QE 4.648 2.226 7.069 4.832 4.015 6.075 . 0 0 "[ . 1 . ]" 1
85 1 7 LYS HB2 1 8 THR H 4.531 2.199 6.862 4.088 3.285 4.467 . 0 0 "[ . 1 . ]" 1
86 1 7 LYS HB2 1 13 THR MG 4.989 2.305 7.674 4.046 2.626 5.763 . 0 0 "[ . 1 . ]" 1
87 1 7 LYS HB3 1 8 THR H 4.344 2.156 6.532 4.050 3.391 4.475 . 0 0 "[ . 1 . ]" 1
88 1 7 LYS HD2 1 13 THR MG 6.000 2.538 9.462 5.303 3.794 7.190 . 0 0 "[ . 1 . ]" 1
89 1 7 LYS HG2 1 8 THR H 4.278 2.141 6.414 4.298 3.385 5.207 . 0 0 "[ . 1 . ]" 1
90 1 7 LYS HG3 1 13 THR MG 6.000 2.538 9.462 4.324 2.555 7.466 . 0 0 "[ . 1 . ]" 1
91 1 8 THR H 1 12 LYS H 4.213 2.126 6.300 3.520 3.152 3.975 . 0 0 "[ . 1 . ]" 1
92 1 8 THR H 1 13 THR HA 4.811 2.264 7.357 3.118 2.402 3.551 . 0 0 "[ . 1 . ]" 1
93 1 8 THR HA 1 9 ALA H 4.622 2.220 7.023 2.280 2.218 2.328 0.002 11 0 "[ . 1 . ]" 1
94 1 8 THR HA 1 10 ASP H 4.649 2.227 7.071 3.920 3.735 4.117 . 0 0 "[ . 1 . ]" 1
95 1 8 THR HB 1 9 ALA H 4.277 2.141 6.413 3.801 3.374 3.978 . 0 0 "[ . 1 . ]" 1
96 1 8 THR HB 1 14 TYR QE 4.863 2.276 7.450 3.178 2.272 4.795 0.004 5 0 "[ . 1 . ]" 1
97 1 8 THR MG 1 9 ALA H 4.530 2.199 6.860 3.325 2.451 3.765 . 0 0 "[ . 1 . ]" 1
98 1 8 THR MG 1 14 TYR QD 4.653 2.228 7.078 2.850 2.224 3.287 0.004 5 0 "[ . 1 . ]" 1
99 1 8 THR MG 1 14 TYR QE 5.292 2.375 8.209 3.375 2.439 4.062 . 0 0 "[ . 1 . ]" 1
100 1 8 THR MG 1 25 TRP HH2 4.843 2.271 7.414 3.576 2.691 4.870 . 0 0 "[ . 1 . ]" 1
101 1 8 THR MG 1 25 TRP HZ2 4.608 2.217 6.999 5.293 4.579 6.104 . 0 0 "[ . 1 . ]" 1
102 1 8 THR MG 1 25 TRP HZ3 4.863 2.276 7.450 4.290 3.159 6.307 . 0 0 "[ . 1 . ]" 1
103 1 9 ALA H 1 10 ASP H 5.169 2.347 7.991 2.716 2.599 2.779 . 0 0 "[ . 1 . ]" 1
104 1 9 ALA HA 1 10 ASP H 4.647 2.226 7.068 3.335 3.252 3.416 . 0 0 "[ . 1 . ]" 1
105 1 9 ALA MB 1 10 ASP H 4.535 2.200 6.870 3.180 3.056 3.300 . 0 0 "[ . 1 . ]" 1
106 1 10 ASP H 1 11 GLY H 4.356 2.159 6.553 2.534 2.439 2.637 . 0 0 "[ . 1 . ]" 1
107 1 10 ASP HA 1 11 GLY H 5.329 2.384 8.274 3.314 3.194 3.366 . 0 0 "[ . 1 . ]" 1
108 1 10 ASP HB2 1 11 GLY H 4.641 2.225 7.057 4.209 4.068 4.322 . 0 0 "[ . 1 . ]" 1
109 1 10 ASP HB3 1 11 GLY H 4.541 2.202 6.879 3.407 3.240 3.632 . 0 0 "[ . 1 . ]" 1
110 1 11 GLY H 1 12 LYS H 2.486 . 3.245 2.286 2.235 2.376 . 0 0 "[ . 1 . ]" 1
111 1 11 GLY HA2 1 12 LYS H 4.451 2.181 6.721 2.929 2.819 3.053 . 0 0 "[ . 1 . ]" 1
112 1 11 GLY HA3 1 12 LYS H 3.546 . 5.121 3.487 3.433 3.531 . 0 0 "[ . 1 . ]" 1
113 1 12 LYS HA 1 13 THR H 4.183 2.119 6.246 2.164 2.138 2.221 . 0 0 "[ . 1 . ]" 1
114 1 12 LYS HA 1 14 TYR QD 4.923 2.290 7.556 6.150 5.457 6.718 . 0 0 "[ . 1 . ]" 1
115 1 12 LYS HB2 1 13 THR H 4.202 2.123 6.280 4.063 2.825 4.460 . 0 0 "[ . 1 . ]" 1
116 1 12 LYS HB2 1 14 TYR QD 4.692 2.237 7.148 4.708 3.498 5.736 . 0 0 "[ . 1 . ]" 1
117 1 12 LYS HB2 1 25 TRP HE3 4.156 2.113 6.200 4.803 4.032 5.583 . 0 0 "[ . 1 . ]" 1
118 1 12 LYS HB2 1 25 TRP HH2 5.259 2.367 8.151 4.135 3.559 4.944 . 0 0 "[ . 1 . ]" 1
119 1 12 LYS HB2 1 25 TRP HZ3 4.618 2.219 7.016 2.843 2.213 3.208 0.006 10 0 "[ . 1 . ]" 1
120 1 12 LYS HB3 1 13 THR H 4.871 2.278 7.464 3.348 3.008 4.089 . 0 0 "[ . 1 . ]" 1
121 1 12 LYS HB3 1 25 TRP HH2 5.061 2.322 7.800 4.562 3.816 6.189 . 0 0 "[ . 1 . ]" 1
122 1 12 LYS HB3 1 25 TRP HZ3 4.552 2.204 6.899 2.608 2.200 4.510 0.004 2 0 "[ . 1 . ]" 1
123 1 12 LYS HG2 1 13 THR H 5.179 2.349 8.010 4.489 4.084 5.345 . 0 0 "[ . 1 . ]" 1
124 1 12 LYS HG2 1 25 TRP HH2 5.196 2.353 8.040 6.018 4.889 6.914 . 0 0 "[ . 1 . ]" 1
125 1 12 LYS HG2 1 25 TRP HZ3 4.876 2.279 7.472 4.156 2.553 4.650 . 0 0 "[ . 1 . ]" 1
126 1 12 LYS HG3 1 25 TRP HZ3 4.654 2.228 7.081 4.237 2.878 4.948 . 0 0 "[ . 1 . ]" 1
127 1 13 THR HA 1 14 TYR H 4.594 2.214 6.974 2.213 2.201 2.246 0.013 8 0 "[ . 1 . ]" 1
128 1 13 THR MG 1 14 TYR H 4.495 2.191 6.799 3.273 2.887 3.952 . 0 0 "[ . 1 . ]" 1
129 1 13 THR MG 1 15 TYR QD 4.687 2.236 7.139 3.570 2.888 4.442 . 0 0 "[ . 1 . ]" 1
130 1 13 THR MG 1 15 TYR QE 4.805 2.263 7.347 2.677 2.262 3.404 0.001 2 0 "[ . 1 . ]" 1
131 1 14 TYR HA 1 15 TYR H 4.674 2.233 7.116 2.234 2.217 2.261 0.016 4 0 "[ . 1 . ]" 1
132 1 14 TYR HA 1 25 TRP HE3 4.017 2.081 5.954 3.903 3.625 4.223 . 0 0 "[ . 1 . ]" 1
133 1 14 TYR HB2 1 15 TYR H 3.047 . 4.238 2.878 2.728 3.116 . 0 0 "[ . 1 . ]" 1
134 1 14 TYR HB2 1 24 THR H 4.694 2.237 7.151 5.381 5.271 5.496 . 0 0 "[ . 1 . ]" 1
135 1 14 TYR HB2 1 25 TRP HE3 4.322 2.151 6.493 4.299 3.728 4.940 . 0 0 "[ . 1 . ]" 1
136 1 14 TYR HB2 1 25 TRP HZ3 4.653 2.228 7.079 4.145 3.924 4.454 . 0 0 "[ . 1 . ]" 1
137 1 14 TYR HB3 1 15 TYR H 4.625 2.221 7.029 4.069 3.972 4.168 . 0 0 "[ . 1 . ]" 1
138 1 14 TYR HB3 1 24 THR H 4.686 2.235 7.137 7.104 7.003 7.143 0.007 15 0 "[ . 1 . ]" 1
139 1 14 TYR HB3 1 25 TRP HE3 4.477 2.187 6.768 3.983 3.434 4.823 . 0 0 "[ . 1 . ]" 1
140 1 14 TYR HB3 1 25 TRP HZ3 4.319 2.150 6.487 3.025 2.771 3.519 . 0 0 "[ . 1 . ]" 1
141 1 14 TYR QD 1 16 TYR H 5.396 2.399 8.392 3.435 2.451 3.900 . 0 0 "[ . 1 . ]" 1
142 1 14 TYR QD 1 23 SER HA 4.891 2.282 7.499 4.684 4.202 5.134 . 0 0 "[ . 1 . ]" 1
143 1 14 TYR QD 1 23 SER HB2 4.556 2.205 6.906 5.435 4.866 5.960 . 0 0 "[ . 1 . ]" 1
144 1 14 TYR QE 1 16 TYR QB 4.630 2.222 7.038 2.179 1.853 2.362 0.369 11 0 "[ . 1 . ]" 1
145 1 14 TYR QE 1 16 TYR QD 4.474 2.210 6.761 3.634 2.729 4.157 . 0 0 "[ . 1 . ]" 1
146 1 14 TYR QE 1 23 SER HB2 4.367 2.162 6.572 6.428 4.892 6.586 0.014 15 0 "[ . 1 . ]" 1
147 1 15 TYR H 1 24 THR H 4.919 2.289 7.549 4.167 3.944 4.369 . 0 0 "[ . 1 . ]" 1
148 1 15 TYR H 1 25 TRP HA 4.556 2.205 6.906 3.070 2.821 3.401 . 0 0 "[ . 1 . ]" 1
149 1 15 TYR HA 1 16 TYR H 4.574 2.209 6.939 2.205 2.198 2.227 0.012 12 0 "[ . 1 . ]" 1
150 1 15 TYR HB2 1 16 TYR H 4.486 2.189 6.782 4.336 4.268 4.418 . 0 0 "[ . 1 . ]" 1
151 1 15 TYR HB2 1 24 THR MG 4.648 2.227 7.070 3.419 2.836 3.918 . 0 0 "[ . 1 . ]" 1
152 1 15 TYR HB3 1 24 THR MG 4.697 2.238 7.156 4.521 3.874 4.937 . 0 0 "[ . 1 . ]" 1
153 1 15 TYR QD 1 24 THR MG 4.961 2.299 7.623 3.253 2.648 3.772 . 0 0 "[ . 1 . ]" 1
154 1 15 TYR QD 1 26 GLU HA 4.927 2.291 7.564 4.471 4.190 4.812 . 0 0 "[ . 1 . ]" 1
155 1 15 TYR QD 1 27 LYS HG2 5.067 2.323 7.811 3.860 3.514 4.165 . 0 0 "[ . 1 . ]" 1
156 1 15 TYR QD 1 28 PRO HD2 4.570 2.208 6.931 4.925 4.506 5.342 . 0 0 "[ . 1 . ]" 1
157 1 15 TYR QE 1 24 THR MG 4.970 2.301 7.639 4.739 4.242 5.321 . 0 0 "[ . 1 . ]" 1
158 1 15 TYR QE 1 26 GLU HA 4.576 2.210 6.943 3.521 2.841 4.371 . 0 0 "[ . 1 . ]" 1
159 1 15 TYR QE 1 27 LYS HG2 4.880 2.280 7.480 3.076 2.511 3.324 . 0 0 "[ . 1 . ]" 1
160 1 15 TYR QE 1 28 PRO HD2 4.561 2.206 6.916 5.428 4.894 5.845 . 0 0 "[ . 1 . ]" 1
161 1 15 TYR QE 1 28 PRO HD3 4.845 2.272 7.417 5.447 5.248 5.670 . 0 0 "[ . 1 . ]" 1
162 1 16 TYR H 1 25 TRP HZ2 4.633 2.223 7.043 7.072 7.062 7.085 0.042 15 0 "[ . 1 . ]" 1
163 1 16 TYR HA 1 17 ASN H 4.295 2.145 6.444 2.134 2.121 2.142 0.024 15 0 "[ . 1 . ]" 1
164 1 16 TYR HA 1 23 SER HA 5.295 2.376 8.215 2.675 2.374 3.053 0.002 11 0 "[ . 1 . ]" 1
165 1 16 TYR QB 1 17 ASN H 4.357 2.159 6.555 3.731 3.647 3.811 . 0 0 "[ . 1 . ]" 1
166 1 16 TYR QD 1 18 ASN HA 4.445 2.180 6.710 4.234 3.643 4.871 . 0 0 "[ . 1 . ]" 1
167 1 16 TYR QD 1 21 LEU MD2 4.942 2.294 7.589 5.225 4.372 6.438 . 0 0 "[ . 1 . ]" 1
168 1 16 TYR QD 1 23 SER HA 4.789 2.259 7.319 3.104 2.630 3.712 . 0 0 "[ . 1 . ]" 1
169 1 16 TYR QD 1 23 SER HB2 4.494 2.191 6.796 4.020 2.982 5.085 . 0 0 "[ . 1 . ]" 1
170 1 16 TYR QE 1 18 ASN HA 4.727 2.245 7.210 3.286 2.601 3.883 . 0 0 "[ . 1 . ]" 1
171 1 16 TYR QE 1 18 ASN HB3 4.522 2.197 6.847 4.228 2.527 6.179 . 0 0 "[ . 1 . ]" 1
172 1 16 TYR QE 1 21 LEU HA 4.704 2.239 7.168 3.609 2.794 4.698 . 0 0 "[ . 1 . ]" 1
173 1 16 TYR QE 1 21 LEU HB2 5.005 2.309 7.702 5.499 4.837 6.831 . 0 0 "[ . 1 . ]" 1
174 1 16 TYR QE 1 21 LEU HB3 4.947 2.295 7.598 4.152 3.365 5.546 . 0 0 "[ . 1 . ]" 1
175 1 16 TYR QE 1 21 LEU MD1 5.240 2.363 8.116 4.952 4.239 6.058 . 0 0 "[ . 1 . ]" 1
176 1 16 TYR QE 1 21 LEU MD2 5.118 2.335 7.901 3.582 2.612 4.695 . 0 0 "[ . 1 . ]" 1
177 1 16 TYR QE 1 23 SER HB2 4.659 2.229 7.088 4.932 3.639 6.296 . 0 0 "[ . 1 . ]" 1
178 1 17 ASN H 1 23 SER HA 4.633 2.223 7.043 3.208 2.943 3.589 . 0 0 "[ . 1 . ]" 1
179 1 17 ASN HA 1 18 ASN H 2.773 . 3.752 2.159 2.121 2.226 . 0 0 "[ . 1 . ]" 1
180 1 17 ASN HB2 1 18 ASN H 4.282 2.142 6.421 4.228 3.897 4.421 . 0 0 "[ . 1 . ]" 1
181 1 17 ASN HB3 1 18 ASN H 4.591 2.213 6.969 4.293 4.110 4.450 . 0 0 "[ . 1 . ]" 1
182 1 17 ASN HD21 1 20 THR MG 4.730 2.245 7.214 4.647 3.042 6.882 . 0 0 "[ . 1 . ]" 1
183 1 18 ASN H 1 19 ARG H 1.750 . 2.250 2.254 2.219 2.263 0.013 5 0 "[ . 1 . ]" 1
184 1 18 ASN HA 1 19 ARG H 3.835 2.039 5.630 3.273 3.194 3.371 . 0 0 "[ . 1 . ]" 1
185 1 18 ASN HB2 1 19 ARG H 4.402 2.170 6.634 4.181 3.447 4.369 . 0 0 "[ . 1 . ]" 1
186 1 18 ASN HB3 1 19 ARG H 3.851 2.043 5.660 3.976 3.273 4.465 . 0 0 "[ . 1 . ]" 1
187 1 19 ARG H 1 20 THR H 4.190 2.121 6.260 2.536 2.124 2.914 . 0 0 "[ . 1 . ]" 1
188 1 19 ARG H 1 21 LEU H 4.516 2.196 6.835 3.318 3.095 3.582 . 0 0 "[ . 1 . ]" 1
189 1 19 ARG HA 1 20 THR H 4.311 2.149 6.474 3.532 3.436 3.578 . 0 0 "[ . 1 . ]" 1
190 1 19 ARG HB2 1 20 THR H 4.531 2.200 6.863 2.506 2.193 3.130 0.007 13 0 "[ . 1 . ]" 1
191 1 19 ARG HB3 1 20 THR H 5.267 2.369 8.166 3.496 2.952 4.024 . 0 0 "[ . 1 . ]" 1
192 1 19 ARG HG2 1 20 THR H 4.639 2.224 7.053 4.493 4.047 4.998 . 0 0 "[ . 1 . ]" 1
193 1 19 ARG HG3 1 20 THR H 4.896 2.284 7.509 4.631 3.793 5.295 . 0 0 "[ . 1 . ]" 1
194 1 20 THR H 1 21 LEU H 3.164 . 4.444 2.083 1.962 2.215 . 0 0 "[ . 1 . ]" 1
195 1 20 THR HA 1 21 LEU H 3.809 2.033 5.585 3.240 3.199 3.275 . 0 0 "[ . 1 . ]" 1
196 1 20 THR MG 1 21 LEU H 4.973 2.302 7.645 4.135 3.059 4.334 . 0 0 "[ . 1 . ]" 1
197 1 21 LEU H 1 22 GLU H 4.590 2.213 6.966 2.792 2.466 3.176 . 0 0 "[ . 1 . ]" 1
198 1 21 LEU HA 1 22 GLU H 4.714 2.242 7.187 2.535 2.243 2.861 . 0 0 "[ . 1 . ]" 1
199 1 21 LEU MD1 1 22 GLU H 5.076 2.325 7.827 5.230 4.315 5.637 . 0 0 "[ . 1 . ]" 1
200 1 21 LEU MD2 1 22 GLU H 5.101 2.331 7.871 4.554 3.937 5.624 . 0 0 "[ . 1 . ]" 1
201 1 22 GLU HA 1 23 SER H 4.643 2.225 7.061 2.261 2.213 2.347 0.012 11 0 "[ . 1 . ]" 1
202 1 22 GLU HB2 1 23 SER H 4.886 2.282 7.491 4.142 4.011 4.418 . 0 0 "[ . 1 . ]" 1
203 1 22 GLU HB3 1 23 SER H 5.014 2.311 7.718 4.064 3.902 4.276 . 0 0 "[ . 1 . ]" 1
204 1 22 GLU HG2 1 23 SER H 4.400 2.169 6.631 2.738 2.165 3.408 0.005 8 0 "[ . 1 . ]" 1
205 1 22 GLU HG3 1 23 SER H 5.051 2.320 7.783 3.069 2.712 3.724 . 0 0 "[ . 1 . ]" 1
206 1 23 SER HA 1 24 THR H 4.334 2.154 6.514 2.158 2.138 2.196 0.016 15 0 "[ . 1 . ]" 1
207 1 23 SER HB2 1 24 THR H 4.161 2.114 6.208 4.249 3.554 4.561 . 0 0 "[ . 1 . ]" 1
208 1 24 THR HA 1 25 TRP H 4.208 2.125 6.291 2.191 2.157 2.298 . 0 0 "[ . 1 . ]" 1
209 1 24 THR HB 1 25 TRP H 4.506 2.194 6.818 4.134 3.694 4.305 . 0 0 "[ . 1 . ]" 1
210 1 24 THR MG 1 25 TRP H 4.750 2.250 7.251 2.880 2.437 3.269 . 0 0 "[ . 1 . ]" 1
211 1 24 THR MG 1 26 GLU H 4.942 2.294 7.589 2.334 2.285 2.617 0.009 4 0 "[ . 1 . ]" 1
212 1 24 THR MG 1 28 PRO HG2 4.812 2.264 7.360 4.484 3.430 5.699 . 0 0 "[ . 1 . ]" 1
213 1 24 THR MG 1 28 PRO HG3 4.871 2.278 7.465 3.427 2.460 4.404 . 0 0 "[ . 1 . ]" 1
214 1 25 TRP H 1 26 GLU H 4.035 2.085 5.986 2.090 2.066 2.206 0.019 3 0 "[ . 1 . ]" 1
215 1 25 TRP HA 1 26 GLU H 4.964 2.299 7.629 3.219 3.148 3.322 . 0 0 "[ . 1 . ]" 1
216 1 25 TRP HB2 1 26 GLU H 3.228 . 4.558 3.639 3.487 3.775 . 0 0 "[ . 1 . ]" 1
217 1 25 TRP HB3 1 26 GLU H 4.661 2.229 7.093 4.284 4.189 4.354 . 0 0 "[ . 1 . ]" 1
218 1 26 GLU HA 1 27 LYS H 3.971 2.070 5.871 2.216 2.159 2.343 . 0 0 "[ . 1 . ]" 1
219 1 26 GLU HB2 1 27 LYS H 4.915 2.288 7.543 3.852 2.849 4.368 . 0 0 "[ . 1 . ]" 1
220 1 26 GLU HG2 1 27 LYS H 4.210 2.125 6.294 4.843 4.189 5.397 . 0 0 "[ . 1 . ]" 1
221 1 27 LYS HA 1 28 PRO HD3 4.751 2.250 7.252 2.292 2.235 2.449 0.016 2 0 "[ . 1 . ]" 1
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