NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
584660 |
2mwe   |
25314 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mwe
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 217
_Distance_constraint_stats_list.Viol_count 184
_Distance_constraint_stats_list.Viol_total 39.000
_Distance_constraint_stats_list.Viol_max 0.035
_Distance_constraint_stats_list.Viol_rms 0.0028
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0004
_Distance_constraint_stats_list.Viol_average_violations_only 0.0106
_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 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 GLU 0.017 0.006 9 0 "[ . 1 . 2]"
1 3 TRP 0.409 0.024 6 0 "[ . 1 . 2]"
1 4 THR 0.520 0.035 16 0 "[ . 1 . 2]"
1 5 GLU 0.045 0.013 11 0 "[ . 1 . 2]"
1 6 ARG 0.442 0.034 4 0 "[ . 1 . 2]"
1 7 LYS 0.034 0.010 5 0 "[ . 1 . 2]"
1 8 THR 0.553 0.035 16 0 "[ . 1 . 2]"
1 9 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 LYS 0.014 0.009 10 0 "[ . 1 . 2]"
1 13 THR 0.059 0.010 5 0 "[ . 1 . 2]"
1 14 TYR 0.460 0.034 4 0 "[ . 1 . 2]"
1 15 TYR 0.056 0.013 11 0 "[ . 1 . 2]"
1 16 TYR 0.211 0.016 14 0 "[ . 1 . 2]"
1 17 ASN 0.078 0.017 2 0 "[ . 1 . 2]"
1 18 ASN 0.038 0.014 20 0 "[ . 1 . 2]"
1 19 ARG 0.242 0.024 6 0 "[ . 1 . 2]"
1 20 THR 0.085 0.014 20 0 "[ . 1 . 2]"
1 21 ALA 0.038 0.012 8 0 "[ . 1 . 2]"
1 22 GLU 0.011 0.006 17 0 "[ . 1 . 2]"
1 23 SER 0.022 0.014 1 0 "[ . 1 . 2]"
1 24 THR 0.039 0.009 13 0 "[ . 1 . 2]"
1 25 TRP 0.239 0.016 14 0 "[ . 1 . 2]"
1 26 GLU 0.067 0.009 13 0 "[ . 1 . 2]"
1 27 LYS 0.095 0.014 16 0 "[ . 1 . 2]"
1 28 PRO 0.127 0.014 16 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 SER HA 1 2 GLU H 3.882 2.050 5.715 2.593 2.111 3.286 . 0 0 "[ . 1 . 2]" 1
2 1 1 SER HA 1 3 TRP H 4.586 2.212 6.961 3.685 3.214 5.046 . 0 0 "[ . 1 . 2]" 1
3 1 1 SER HB2 1 2 GLU H 4.623 2.221 7.026 4.040 2.446 4.553 . 0 0 "[ . 1 . 2]" 1
4 1 1 SER HB2 1 3 TRP H 4.683 2.235 7.132 4.790 2.730 5.674 . 0 0 "[ . 1 . 2]" 1
5 1 1 SER HB3 1 2 GLU H 4.641 2.225 7.057 4.126 3.396 4.633 . 0 0 "[ . 1 . 2]" 1
6 1 1 SER HB3 1 3 TRP H 4.478 2.187 6.769 4.605 2.953 5.771 . 0 0 "[ . 1 . 2]" 1
7 1 2 GLU H 1 3 TRP H 4.111 2.102 6.119 2.486 2.100 4.007 0.003 17 0 "[ . 1 . 2]" 1
8 1 2 GLU HA 1 3 TRP H 4.112 2.103 6.122 3.252 2.198 3.527 . 0 0 "[ . 1 . 2]" 1
9 1 2 GLU HB2 1 3 TRP H 4.477 2.187 6.768 3.748 2.803 4.420 . 0 0 "[ . 1 . 2]" 1
10 1 2 GLU HB2 1 3 TRP HD1 4.692 2.237 7.147 5.056 3.709 6.579 . 0 0 "[ . 1 . 2]" 1
11 1 2 GLU HB3 1 3 TRP H 4.289 2.144 6.434 4.035 2.736 4.551 . 0 0 "[ . 1 . 2]" 1
12 1 2 GLU HB3 1 3 TRP HD1 4.625 2.221 7.028 5.529 2.854 7.033 0.005 3 0 "[ . 1 . 2]" 1
13 1 2 GLU HG2 1 3 TRP H 4.449 2.180 6.717 4.455 2.613 5.666 . 0 0 "[ . 1 . 2]" 1
14 1 2 GLU HG2 1 3 TRP HD1 4.477 2.187 6.767 5.261 2.670 6.772 0.006 9 0 "[ . 1 . 2]" 1
15 1 2 GLU HG2 1 3 TRP HE1 4.521 2.197 6.845 4.916 3.163 6.678 . 0 0 "[ . 1 . 2]" 1
16 1 3 TRP HA 1 4 THR H 3.739 2.017 5.462 2.154 2.127 2.198 . 0 0 "[ . 1 . 2]" 1
17 1 3 TRP HA 1 17 ASN HA 4.235 2.131 6.340 3.659 3.030 4.080 . 0 0 "[ . 1 . 2]" 1
18 1 3 TRP HA 1 18 ASN H 4.388 2.166 6.610 4.877 3.935 5.925 . 0 0 "[ . 1 . 2]" 1
19 1 3 TRP HB2 1 4 THR H 4.672 2.232 7.113 4.300 4.177 4.387 . 0 0 "[ . 1 . 2]" 1
20 1 3 TRP HB3 1 4 THR H 4.489 2.190 6.789 3.630 3.260 3.870 . 0 0 "[ . 1 . 2]" 1
21 1 3 TRP HD1 1 28 PRO HB2 4.794 2.260 7.328 6.104 5.045 7.145 . 0 0 "[ . 1 . 2]" 1
22 1 3 TRP HD1 1 28 PRO HB3 4.675 2.233 7.118 6.827 5.564 7.125 0.007 4 0 "[ . 1 . 2]" 1
23 1 3 TRP HD1 1 28 PRO HG2 4.675 2.233 7.118 5.398 4.760 5.830 . 0 0 "[ . 1 . 2]" 1
24 1 3 TRP HD1 1 28 PRO HG3 4.657 2.228 7.085 5.942 4.759 7.089 0.004 11 0 "[ . 1 . 2]" 1
25 1 3 TRP HE1 1 17 ASN HD22 4.629 2.222 7.035 6.386 4.685 7.052 0.017 2 0 "[ . 1 . 2]" 1
26 1 3 TRP HE1 1 28 PRO HB2 4.620 2.220 7.020 5.788 4.549 6.504 . 0 0 "[ . 1 . 2]" 1
27 1 3 TRP HE1 1 28 PRO HB3 4.597 2.215 6.980 6.190 5.323 6.982 0.002 6 0 "[ . 1 . 2]" 1
28 1 3 TRP HE1 1 28 PRO HG2 4.965 2.300 7.630 5.833 4.605 6.505 . 0 0 "[ . 1 . 2]" 1
29 1 3 TRP HE1 1 28 PRO HG3 4.797 2.261 7.333 5.956 4.623 6.751 . 0 0 "[ . 1 . 2]" 1
30 1 3 TRP HE3 1 15 TYR HA 4.553 2.204 6.901 5.179 4.460 5.688 . 0 0 "[ . 1 . 2]" 1
31 1 3 TRP HE3 1 15 TYR HB2 3.803 2.031 5.575 4.317 3.017 5.119 . 0 0 "[ . 1 . 2]" 1
32 1 3 TRP HE3 1 15 TYR HB3 4.088 2.097 6.079 3.486 3.045 4.205 . 0 0 "[ . 1 . 2]" 1
33 1 3 TRP HE3 1 15 TYR QD 4.683 2.235 7.132 5.069 3.523 5.978 . 0 0 "[ . 1 . 2]" 1
34 1 3 TRP HE3 1 17 ASN HB3 4.564 2.207 6.920 4.082 2.712 5.266 . 0 0 "[ . 1 . 2]" 1
35 1 3 TRP HE3 1 24 THR MG 4.599 2.215 6.982 4.880 4.070 6.462 . 0 0 "[ . 1 . 2]" 1
36 1 3 TRP HH2 1 17 ASN HB3 4.184 2.119 6.249 4.691 3.623 5.466 . 0 0 "[ . 1 . 2]" 1
37 1 3 TRP HH2 1 19 ARG HA 4.670 2.231 7.108 7.105 6.836 7.132 0.024 6 0 "[ . 1 . 2]" 1
38 1 3 TRP HH2 1 20 THR MG 4.543 2.202 6.884 5.306 2.198 6.889 0.005 11 0 "[ . 1 . 2]" 1
39 1 3 TRP HH2 1 22 GLU HG3 4.616 2.219 7.013 6.431 5.272 7.019 0.006 17 0 "[ . 1 . 2]" 1
40 1 3 TRP HH2 1 24 THR MG 4.464 2.184 6.745 5.457 4.479 6.477 . 0 0 "[ . 1 . 2]" 1
41 1 3 TRP HZ2 1 17 ASN HD22 4.497 2.192 6.802 4.918 4.450 6.080 . 0 0 "[ . 1 . 2]" 1
42 1 3 TRP HZ2 1 24 THR MG 4.768 2.254 7.282 6.342 5.525 7.169 . 0 0 "[ . 1 . 2]" 1
43 1 3 TRP HZ2 1 28 PRO HB2 4.968 2.300 7.636 6.540 4.557 7.641 0.004 6 0 "[ . 1 . 2]" 1
44 1 3 TRP HZ2 1 28 PRO HG3 5.153 2.343 7.964 6.232 5.250 7.332 . 0 0 "[ . 1 . 2]" 1
45 1 3 TRP HZ3 1 15 TYR HB2 4.177 2.118 6.236 5.611 4.371 6.248 0.011 3 0 "[ . 1 . 2]" 1
46 1 3 TRP HZ3 1 17 ASN HB3 4.476 2.187 6.765 3.006 2.228 3.773 . 0 0 "[ . 1 . 2]" 1
47 1 3 TRP HZ3 1 18 ASN H 4.587 2.212 6.961 5.311 3.750 6.718 . 0 0 "[ . 1 . 2]" 1
48 1 3 TRP HZ3 1 19 ARG HA 4.906 2.286 7.525 7.154 6.404 7.536 0.011 11 0 "[ . 1 . 2]" 1
49 1 3 TRP HZ3 1 24 THR MG 4.295 2.145 6.444 4.668 3.669 6.198 . 0 0 "[ . 1 . 2]" 1
50 1 4 THR H 1 16 TYR H 4.361 2.160 6.562 3.407 3.006 3.794 . 0 0 "[ . 1 . 2]" 1
51 1 4 THR H 1 17 ASN HA 4.524 2.198 6.850 3.889 3.453 4.501 . 0 0 "[ . 1 . 2]" 1
52 1 4 THR HA 1 5 GLU H 3.254 . 4.603 2.156 2.116 2.181 . 0 0 "[ . 1 . 2]" 1
53 1 4 THR HB 1 5 GLU H 4.111 2.103 6.120 4.294 4.178 4.416 . 0 0 "[ . 1 . 2]" 1
54 1 4 THR HB 1 16 TYR QD 4.590 2.213 6.967 4.458 3.822 5.513 . 0 0 "[ . 1 . 2]" 1
55 1 4 THR MG 1 5 GLU H 4.378 2.164 6.591 2.836 2.560 3.145 . 0 0 "[ . 1 . 2]" 1
56 1 4 THR MG 1 8 THR H 4.839 2.270 7.407 7.433 7.419 7.442 0.035 16 0 "[ . 1 . 2]" 1
57 1 4 THR MG 1 14 TYR QD 4.796 2.261 7.331 5.217 4.101 5.880 . 0 0 "[ . 1 . 2]" 1
58 1 4 THR MG 1 16 TYR QD 4.722 2.244 7.200 4.963 4.162 5.949 . 0 0 "[ . 1 . 2]" 1
59 1 4 THR MG 1 16 TYR QE 5.072 2.324 7.820 6.555 5.675 7.638 . 0 0 "[ . 1 . 2]" 1
60 1 5 GLU HA 1 6 ARG H 3.328 . 4.734 2.154 2.068 2.237 . 0 0 "[ . 1 . 2]" 1
61 1 5 GLU HA 1 15 TYR HA 4.362 2.160 6.564 2.589 2.287 3.100 . 0 0 "[ . 1 . 2]" 1
62 1 5 GLU HA 1 15 TYR QD 4.319 2.151 6.488 2.460 2.138 3.297 0.013 11 0 "[ . 1 . 2]" 1
63 1 5 GLU HA 1 15 TYR QE 4.572 2.209 6.935 3.731 2.973 4.208 . 0 0 "[ . 1 . 2]" 1
64 1 5 GLU HA 1 16 TYR H 4.533 2.200 6.867 3.839 3.544 4.133 . 0 0 "[ . 1 . 2]" 1
65 1 5 GLU HB2 1 6 ARG H 4.098 2.100 6.096 3.631 3.402 3.862 . 0 0 "[ . 1 . 2]" 1
66 1 5 GLU HB2 1 13 THR MG 4.263 2.138 6.388 2.694 2.130 3.677 0.008 3 0 "[ . 1 . 2]" 1
67 1 5 GLU HB2 1 15 TYR QD 4.330 2.153 6.507 3.678 2.905 4.689 . 0 0 "[ . 1 . 2]" 1
68 1 5 GLU HB2 1 15 TYR QE 4.120 2.105 6.136 3.206 2.335 4.622 . 0 0 "[ . 1 . 2]" 1
69 1 5 GLU HB3 1 6 ARG H 4.431 2.176 6.685 4.309 4.109 4.451 . 0 0 "[ . 1 . 2]" 1
70 1 5 GLU HG2 1 6 ARG H 4.403 2.170 6.636 5.321 4.493 5.893 . 0 0 "[ . 1 . 2]" 1
71 1 5 GLU HG2 1 15 TYR QD 4.618 2.220 7.016 4.743 4.071 6.184 . 0 0 "[ . 1 . 2]" 1
72 1 5 GLU HG2 1 15 TYR QE 4.423 2.174 6.671 4.557 3.470 6.212 . 0 0 "[ . 1 . 2]" 1
73 1 6 ARG H 1 14 TYR H 1.750 . 2.250 2.272 2.260 2.284 0.034 4 0 "[ . 1 . 2]" 1
74 1 6 ARG H 1 15 TYR HA 4.330 2.153 6.506 3.532 3.391 3.788 . 0 0 "[ . 1 . 2]" 1
75 1 6 ARG HA 1 7 LYS H 3.586 . 5.190 2.104 2.046 2.179 . 0 0 "[ . 1 . 2]" 1
76 1 6 ARG HB2 1 7 LYS H 3.775 2.025 5.524 4.478 4.333 4.638 . 0 0 "[ . 1 . 2]" 1
77 1 6 ARG HB2 1 14 TYR QE 4.497 2.192 6.803 2.858 2.720 3.017 . 0 0 "[ . 1 . 2]" 1
78 1 6 ARG HB3 1 7 LYS H 4.388 2.166 6.610 3.747 3.514 4.159 . 0 0 "[ . 1 . 2]" 1
79 1 6 ARG HB3 1 14 TYR QD 4.699 2.238 7.160 4.167 3.290 4.436 . 0 0 "[ . 1 . 2]" 1
80 1 6 ARG HB3 1 14 TYR QE 4.576 2.210 6.941 3.331 2.804 3.596 . 0 0 "[ . 1 . 2]" 1
81 1 6 ARG HD2 1 14 TYR QD 4.781 2.257 7.306 4.359 3.178 4.958 . 0 0 "[ . 1 . 2]" 1
82 1 7 LYS HA 1 8 THR H 3.422 . 4.901 2.159 2.092 2.254 . 0 0 "[ . 1 . 2]" 1
83 1 7 LYS HA 1 13 THR HA 4.641 2.225 7.057 2.458 2.215 2.922 0.010 5 0 "[ . 1 . 2]" 1
84 1 7 LYS HA 1 14 TYR H 4.268 2.139 6.397 4.153 3.964 4.447 . 0 0 "[ . 1 . 2]" 1
85 1 7 LYS HA 1 14 TYR QD 4.475 2.187 6.763 5.548 4.774 5.964 . 0 0 "[ . 1 . 2]" 1
86 1 7 LYS HA 1 14 TYR QE 4.755 2.251 7.260 5.710 4.788 6.372 . 0 0 "[ . 1 . 2]" 1
87 1 7 LYS HB2 1 8 THR H 4.254 2.136 6.373 4.199 3.811 4.541 . 0 0 "[ . 1 . 2]" 1
88 1 7 LYS HB2 1 13 THR MG 5.185 2.350 8.019 4.609 2.365 6.442 . 0 0 "[ . 1 . 2]" 1
89 1 7 LYS HB3 1 8 THR H 4.407 2.171 6.644 4.242 3.843 4.514 . 0 0 "[ . 1 . 2]" 1
90 1 7 LYS HD2 1 13 THR MG 4.863 2.276 7.450 4.942 3.694 6.933 . 0 0 "[ . 1 . 2]" 1
91 1 7 LYS HG2 1 8 THR H 3.653 . 5.309 4.733 3.815 5.247 . 0 0 "[ . 1 . 2]" 1
92 1 7 LYS HG3 1 13 THR MG 4.833 2.269 7.396 4.672 2.665 6.745 . 0 0 "[ . 1 . 2]" 1
93 1 8 THR H 1 12 LYS H 4.028 2.083 5.972 3.711 3.295 4.057 . 0 0 "[ . 1 . 2]" 1
94 1 8 THR H 1 13 THR HA 4.448 2.180 6.715 3.050 2.757 3.474 . 0 0 "[ . 1 . 2]" 1
95 1 8 THR HA 1 9 ALA H 4.124 2.105 6.142 2.240 2.174 2.294 . 0 0 "[ . 1 . 2]" 1
96 1 8 THR HA 1 10 ASP H 3.995 2.076 5.915 3.835 3.626 4.131 . 0 0 "[ . 1 . 2]" 1
97 1 8 THR HB 1 9 ALA H 4.136 2.108 6.164 3.180 2.607 4.146 . 0 0 "[ . 1 . 2]" 1
98 1 8 THR HB 1 14 TYR QE 4.301 2.146 6.456 4.113 2.659 5.163 . 0 0 "[ . 1 . 2]" 1
99 1 8 THR MG 1 9 ALA H 4.804 2.262 7.345 3.499 2.518 3.894 . 0 0 "[ . 1 . 2]" 1
100 1 8 THR MG 1 14 TYR QD 4.267 2.139 6.396 4.059 3.334 5.135 . 0 0 "[ . 1 . 2]" 1
101 1 8 THR MG 1 14 TYR QE 4.448 2.180 6.716 2.577 2.172 3.326 0.008 18 0 "[ . 1 . 2]" 1
102 1 8 THR MG 1 25 TRP HH2 4.247 2.134 6.360 5.155 4.045 5.772 . 0 0 "[ . 1 . 2]" 1
103 1 8 THR MG 1 25 TRP HZ2 4.800 2.262 7.339 6.451 5.168 7.147 . 0 0 "[ . 1 . 2]" 1
104 1 8 THR MG 1 25 TRP HZ3 4.377 2.164 6.589 6.077 4.809 6.595 0.006 10 0 "[ . 1 . 2]" 1
105 1 9 ALA H 1 10 ASP H 4.648 2.226 7.069 2.714 2.595 2.914 . 0 0 "[ . 1 . 2]" 1
106 1 9 ALA HA 1 10 ASP H 4.404 2.170 6.638 3.269 3.135 3.455 . 0 0 "[ . 1 . 2]" 1
107 1 9 ALA MB 1 10 ASP H 4.431 2.177 6.687 3.262 2.955 3.457 . 0 0 "[ . 1 . 2]" 1
108 1 10 ASP H 1 11 GLY H 3.783 2.027 5.539 2.480 2.333 2.638 . 0 0 "[ . 1 . 2]" 1
109 1 10 ASP HA 1 11 GLY H 4.166 2.115 6.217 3.311 3.257 3.367 . 0 0 "[ . 1 . 2]" 1
110 1 10 ASP HB2 1 11 GLY H 4.644 2.226 7.062 4.259 4.175 4.338 . 0 0 "[ . 1 . 2]" 1
111 1 10 ASP HB3 1 11 GLY H 4.722 2.244 7.200 3.388 3.241 3.536 . 0 0 "[ . 1 . 2]" 1
112 1 11 GLY H 1 12 LYS H 2.736 . 3.687 2.300 2.228 2.361 . 0 0 "[ . 1 . 2]" 1
113 1 11 GLY HA2 1 12 LYS H 4.198 2.123 6.273 2.905 2.820 3.022 . 0 0 "[ . 1 . 2]" 1
114 1 11 GLY HA3 1 12 LYS H 4.380 2.165 6.596 3.509 3.449 3.548 . 0 0 "[ . 1 . 2]" 1
115 1 12 LYS HA 1 13 THR H 3.313 . 4.708 2.118 2.075 2.178 . 0 0 "[ . 1 . 2]" 1
116 1 12 LYS HA 1 14 TYR QD 4.720 2.243 7.197 5.329 4.437 6.436 . 0 0 "[ . 1 . 2]" 1
117 1 12 LYS HB2 1 13 THR H 4.002 2.077 5.926 3.284 3.041 3.639 . 0 0 "[ . 1 . 2]" 1
118 1 12 LYS HB2 1 14 TYR QD 4.773 2.255 7.291 3.616 2.582 4.857 . 0 0 "[ . 1 . 2]" 1
119 1 12 LYS HB2 1 25 TRP HE3 4.163 2.115 6.211 4.369 3.845 4.764 . 0 0 "[ . 1 . 2]" 1
120 1 12 LYS HB2 1 25 TRP HH2 4.127 2.106 6.147 3.801 2.461 4.510 . 0 0 "[ . 1 . 2]" 1
121 1 12 LYS HB2 1 25 TRP HZ3 3.756 2.021 5.492 2.366 2.012 2.751 0.009 10 0 "[ . 1 . 2]" 1
122 1 12 LYS HB3 1 13 THR H 4.706 2.240 7.172 4.138 4.041 4.291 . 0 0 "[ . 1 . 2]" 1
123 1 12 LYS HB3 1 25 TRP HH2 3.829 2.037 5.620 4.980 3.721 5.619 . 0 0 "[ . 1 . 2]" 1
124 1 12 LYS HB3 1 25 TRP HZ3 3.992 2.075 5.910 3.781 3.083 4.141 . 0 0 "[ . 1 . 2]" 1
125 1 12 LYS HG2 1 13 THR H 4.535 2.200 6.870 5.249 4.995 5.564 . 0 0 "[ . 1 . 2]" 1
126 1 12 LYS HG2 1 25 TRP HZ3 4.559 2.206 6.911 4.695 4.323 5.078 . 0 0 "[ . 1 . 2]" 1
127 1 12 LYS HG3 1 25 TRP HZ3 4.507 2.194 6.820 3.910 3.009 4.624 . 0 0 "[ . 1 . 2]" 1
128 1 13 THR HA 1 14 TYR H 3.635 . 5.277 2.281 2.218 2.347 . 0 0 "[ . 1 . 2]" 1
129 1 13 THR HB 1 14 TYR H 4.443 2.179 6.708 4.029 3.758 4.181 . 0 0 "[ . 1 . 2]" 1
130 1 13 THR MG 1 14 TYR H 4.136 2.108 6.164 2.992 2.260 3.844 . 0 0 "[ . 1 . 2]" 1
131 1 13 THR MG 1 15 TYR QD 4.778 2.257 7.300 4.010 3.469 4.403 . 0 0 "[ . 1 . 2]" 1
132 1 13 THR MG 1 15 TYR QE 4.564 2.207 6.921 3.298 2.806 4.005 . 0 0 "[ . 1 . 2]" 1
133 1 14 TYR HA 1 15 TYR H 3.772 2.024 5.520 2.224 2.117 2.287 . 0 0 "[ . 1 . 2]" 1
134 1 14 TYR HA 1 25 TRP HE3 4.208 2.125 6.291 4.249 3.699 4.745 . 0 0 "[ . 1 . 2]" 1
135 1 14 TYR HB2 1 15 TYR H 4.041 2.086 5.996 2.858 2.686 3.009 . 0 0 "[ . 1 . 2]" 1
136 1 14 TYR HB2 1 24 THR H 4.449 2.180 6.717 4.403 3.778 5.008 . 0 0 "[ . 1 . 2]" 1
137 1 14 TYR HB2 1 25 TRP HE3 4.768 2.254 7.283 4.489 3.910 4.969 . 0 0 "[ . 1 . 2]" 1
138 1 14 TYR HB2 1 25 TRP HZ3 4.071 2.093 6.049 4.650 4.025 5.028 . 0 0 "[ . 1 . 2]" 1
139 1 14 TYR HB3 1 15 TYR H 3.633 . 5.274 3.853 3.741 3.955 . 0 0 "[ . 1 . 2]" 1
140 1 14 TYR HB3 1 24 THR H 4.526 2.198 6.853 6.031 5.284 6.725 . 0 0 "[ . 1 . 2]" 1
141 1 14 TYR HB3 1 25 TRP HE3 3.947 2.065 5.828 3.389 2.990 3.822 . 0 0 "[ . 1 . 2]" 1
142 1 14 TYR HB3 1 25 TRP HZ3 4.054 2.089 6.018 3.049 2.613 3.292 . 0 0 "[ . 1 . 2]" 1
143 1 14 TYR QD 1 16 TYR H 4.694 2.237 7.152 3.559 2.835 3.977 . 0 0 "[ . 1 . 2]" 1
144 1 14 TYR QD 1 23 SER HA 4.647 2.226 7.068 4.277 3.646 4.912 . 0 0 "[ . 1 . 2]" 1
145 1 14 TYR QD 1 23 SER HB2 4.078 2.095 6.062 4.139 2.699 4.549 . 0 0 "[ . 1 . 2]" 1
146 1 14 TYR QE 1 16 TYR HB2 4.125 2.106 6.144 3.089 2.305 3.497 . 0 0 "[ . 1 . 2]" 1
147 1 14 TYR QE 1 16 TYR QD 4.607 2.217 6.886 3.058 2.558 3.193 . 0 0 "[ . 1 . 2]" 1
148 1 14 TYR QE 1 23 SER HB2 4.560 2.206 6.913 5.237 4.419 5.785 . 0 0 "[ . 1 . 2]" 1
149 1 15 TYR H 1 24 THR H 4.277 2.141 6.413 3.817 3.166 4.428 . 0 0 "[ . 1 . 2]" 1
150 1 15 TYR H 1 25 TRP HA 4.530 2.199 6.860 3.576 3.232 4.060 . 0 0 "[ . 1 . 2]" 1
151 1 15 TYR HA 1 16 TYR H 3.655 . 5.313 2.152 2.074 2.206 . 0 0 "[ . 1 . 2]" 1
152 1 15 TYR HB2 1 16 TYR H 4.329 2.153 6.505 4.358 4.246 4.518 . 0 0 "[ . 1 . 2]" 1
153 1 15 TYR HB2 1 24 THR MG 4.552 2.204 6.900 3.206 2.544 3.730 . 0 0 "[ . 1 . 2]" 1
154 1 15 TYR HB3 1 24 THR MG 4.194 2.122 6.267 4.328 3.378 5.035 . 0 0 "[ . 1 . 2]" 1
155 1 15 TYR QD 1 24 THR MG 4.557 2.205 6.908 3.102 2.407 3.786 . 0 0 "[ . 1 . 2]" 1
156 1 15 TYR QD 1 26 GLU HA 4.753 2.251 7.255 5.851 5.095 6.655 . 0 0 "[ . 1 . 2]" 1
157 1 15 TYR QD 1 27 LYS HG2 4.783 2.258 7.308 6.200 4.105 7.138 . 0 0 "[ . 1 . 2]" 1
158 1 15 TYR QD 1 28 PRO HD2 3.875 2.048 5.703 3.646 2.194 4.853 . 0 0 "[ . 1 . 2]" 1
159 1 15 TYR QE 1 24 THR MG 4.881 2.280 7.482 4.584 3.911 5.482 . 0 0 "[ . 1 . 2]" 1
160 1 15 TYR QE 1 26 GLU HA 4.564 2.207 6.921 5.715 4.748 6.925 0.004 13 0 "[ . 1 . 2]" 1
161 1 15 TYR QE 1 27 LYS HG2 4.551 2.204 6.899 4.375 2.266 5.457 . 0 0 "[ . 1 . 2]" 1
162 1 15 TYR QE 1 28 PRO HD2 4.356 2.159 6.552 2.891 2.154 4.557 0.005 2 0 "[ . 1 . 2]" 1
163 1 15 TYR QE 1 28 PRO HD3 4.597 2.215 6.980 3.047 2.218 3.996 . 0 0 "[ . 1 . 2]" 1
164 1 16 TYR H 1 25 TRP HZ2 5.492 2.421 8.562 8.572 8.565 8.578 0.016 14 0 "[ . 1 . 2]" 1
165 1 16 TYR HA 1 17 ASN H 3.567 . 5.157 2.125 2.085 2.182 . 0 0 "[ . 1 . 2]" 1
166 1 16 TYR HA 1 23 SER HA 4.242 2.133 6.351 2.481 2.119 2.880 0.014 1 0 "[ . 1 . 2]" 1
167 1 16 TYR HB2 1 17 ASN H 4.377 2.164 6.590 4.382 4.305 4.507 . 0 0 "[ . 1 . 2]" 1
168 1 16 TYR QD 1 18 ASN HA 4.531 2.199 6.863 3.836 3.157 4.637 . 0 0 "[ . 1 . 2]" 1
169 1 16 TYR QD 1 23 SER HA 4.401 2.169 6.632 3.387 2.690 4.287 . 0 0 "[ . 1 . 2]" 1
170 1 16 TYR QD 1 23 SER HB2 4.389 2.167 6.612 3.989 2.586 5.701 . 0 0 "[ . 1 . 2]" 1
171 1 16 TYR QE 1 18 ASN HA 4.023 2.082 5.963 3.607 2.899 4.445 . 0 0 "[ . 1 . 2]" 1
172 1 16 TYR QE 1 21 ALA MB 4.277 2.141 6.413 3.649 2.857 4.390 . 0 0 "[ . 1 . 2]" 1
173 1 16 TYR QE 1 23 SER HB2 4.278 2.141 6.415 4.783 2.263 6.356 . 0 0 "[ . 1 . 2]" 1
174 1 17 ASN H 1 23 SER HA 4.443 2.179 6.707 3.473 2.966 4.256 . 0 0 "[ . 1 . 2]" 1
175 1 17 ASN HA 1 18 ASN H 3.469 . 4.983 2.155 2.117 2.243 . 0 0 "[ . 1 . 2]" 1
176 1 17 ASN HB2 1 18 ASN H 4.732 2.246 7.218 4.245 3.967 4.473 . 0 0 "[ . 1 . 2]" 1
177 1 17 ASN HB3 1 18 ASN H 4.707 2.240 7.175 4.121 3.527 4.417 . 0 0 "[ . 1 . 2]" 1
178 1 18 ASN H 1 19 ARG H 3.928 2.060 5.796 2.463 2.301 2.655 . 0 0 "[ . 1 . 2]" 1
179 1 18 ASN HA 1 19 ARG H 4.086 2.097 6.075 3.354 3.218 3.448 . 0 0 "[ . 1 . 2]" 1
180 1 18 ASN HB2 1 19 ARG H 4.374 2.163 6.584 4.254 4.076 4.493 . 0 0 "[ . 1 . 2]" 1
181 1 18 ASN HB3 1 19 ARG H 4.212 2.126 6.298 3.847 3.151 4.445 . 0 0 "[ . 1 . 2]" 1
182 1 18 ASN HD22 1 20 THR H 4.577 2.210 6.944 6.741 6.081 6.958 0.014 20 0 "[ . 1 . 2]" 1
183 1 19 ARG H 1 20 THR H 3.678 2.003 5.352 2.622 2.278 2.929 . 0 0 "[ . 1 . 2]" 1
184 1 19 ARG H 1 21 ALA H 4.493 2.191 6.796 3.427 3.120 3.691 . 0 0 "[ . 1 . 2]" 1
185 1 19 ARG HA 1 20 THR H 4.298 2.146 6.451 3.523 3.428 3.580 . 0 0 "[ . 1 . 2]" 1
186 1 19 ARG HB2 1 20 THR H 4.014 2.080 5.947 3.239 2.384 4.072 . 0 0 "[ . 1 . 2]" 1
187 1 19 ARG HB3 1 20 THR H 4.269 2.139 6.399 3.068 2.275 4.002 . 0 0 "[ . 1 . 2]" 1
188 1 19 ARG HG2 1 20 THR H 4.735 2.247 7.223 4.482 3.238 5.198 . 0 0 "[ . 1 . 2]" 1
189 1 19 ARG HG3 1 20 THR H 4.646 2.226 7.067 4.698 4.149 5.153 . 0 0 "[ . 1 . 2]" 1
190 1 20 THR H 1 21 ALA H 3.679 2.003 5.355 2.026 1.991 2.126 0.012 8 0 "[ . 1 . 2]" 1
191 1 20 THR HA 1 21 ALA H 4.277 2.141 6.412 3.280 3.204 3.441 . 0 0 "[ . 1 . 2]" 1
192 1 20 THR HA 1 22 GLU H 4.293 2.145 6.442 4.945 4.418 6.025 . 0 0 "[ . 1 . 2]" 1
193 1 20 THR HB 1 22 GLU H 4.556 2.205 6.907 3.976 2.586 6.384 . 0 0 "[ . 1 . 2]" 1
194 1 20 THR MG 1 21 ALA H 4.779 2.257 7.300 4.216 3.066 4.356 . 0 0 "[ . 1 . 2]" 1
195 1 21 ALA H 1 22 GLU H 3.994 2.076 5.913 2.708 2.435 3.257 . 0 0 "[ . 1 . 2]" 1
196 1 21 ALA HA 1 22 GLU H 4.323 2.151 6.494 2.709 2.215 2.946 . 0 0 "[ . 1 . 2]" 1
197 1 22 GLU HA 1 23 SER H 3.409 . 4.877 2.252 2.152 2.325 . 0 0 "[ . 1 . 2]" 1
198 1 22 GLU HB2 1 23 SER H 4.264 2.138 6.390 3.411 2.754 4.425 . 0 0 "[ . 1 . 2]" 1
199 1 22 GLU HB3 1 23 SER H 4.493 2.191 6.795 3.776 2.781 4.116 . 0 0 "[ . 1 . 2]" 1
200 1 22 GLU HG2 1 23 SER H 4.568 2.208 6.928 4.559 3.567 5.138 . 0 0 "[ . 1 . 2]" 1
201 1 22 GLU HG3 1 23 SER H 4.476 2.187 6.764 4.013 2.465 5.105 . 0 0 "[ . 1 . 2]" 1
202 1 23 SER HA 1 24 THR H 3.832 2.038 5.627 2.129 2.080 2.149 . 0 0 "[ . 1 . 2]" 1
203 1 23 SER HB2 1 24 THR H 4.181 2.119 6.244 3.805 3.551 4.360 . 0 0 "[ . 1 . 2]" 1
204 1 24 THR HA 1 25 TRP H 3.380 . 4.827 2.153 2.127 2.202 . 0 0 "[ . 1 . 2]" 1
205 1 24 THR HB 1 25 TRP H 4.221 2.128 6.313 4.266 4.124 4.420 . 0 0 "[ . 1 . 2]" 1
206 1 24 THR MG 1 25 TRP H 4.681 2.234 7.127 2.966 2.697 3.322 . 0 0 "[ . 1 . 2]" 1
207 1 24 THR MG 1 26 GLU H 4.346 2.157 6.536 2.284 2.148 2.793 0.009 13 0 "[ . 1 . 2]" 1
208 1 24 THR MG 1 28 PRO HG2 4.892 2.283 7.502 4.732 3.480 5.459 . 0 0 "[ . 1 . 2]" 1
209 1 24 THR MG 1 28 PRO HG3 4.810 2.264 7.357 3.436 2.269 4.654 . 0 0 "[ . 1 . 2]" 1
210 1 25 TRP H 1 26 GLU H 3.693 2.006 5.380 2.096 2.000 2.338 0.006 1 0 "[ . 1 . 2]" 1
211 1 25 TRP HA 1 26 GLU H 4.267 2.139 6.396 3.296 3.170 3.457 . 0 0 "[ . 1 . 2]" 1
212 1 25 TRP HB2 1 26 GLU H 3.762 2.022 5.501 3.378 2.940 3.589 . 0 0 "[ . 1 . 2]" 1
213 1 25 TRP HB3 1 26 GLU H 4.313 2.149 6.476 4.189 4.012 4.318 . 0 0 "[ . 1 . 2]" 1
214 1 26 GLU HA 1 27 LYS H 3.141 . 4.403 2.207 2.124 2.301 . 0 0 "[ . 1 . 2]" 1
215 1 26 GLU HB2 1 27 LYS H 4.071 2.093 6.048 3.818 2.758 4.498 . 0 0 "[ . 1 . 2]" 1
216 1 26 GLU HG2 1 27 LYS H 4.467 2.185 6.749 4.546 2.853 5.594 . 0 0 "[ . 1 . 2]" 1
217 1 27 LYS HA 1 28 PRO HD3 3.934 2.062 5.807 2.151 2.048 2.685 0.014 16 0 "[ . 1 . 2]" 1
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