NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
612594 |
5ui6   |
30229 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5ui6
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 204
_Distance_constraint_stats_list.Viol_count 198
_Distance_constraint_stats_list.Viol_total 66.442
_Distance_constraint_stats_list.Viol_max 0.127
_Distance_constraint_stats_list.Viol_rms 0.0137
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0033
_Distance_constraint_stats_list.Viol_average_violations_only 0.0336
_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]"
1 2 GLY 0.784 0.050 6 0 "[ . 1]"
1 3 LYS 0.327 0.020 2 0 "[ . 1]"
1 4 GLY 0.150 0.015 10 0 "[ . 1]"
1 5 PRO 0.000 0.000 . 0 "[ . 1]"
1 6 ILE 0.964 0.052 1 0 "[ . 1]"
1 7 PHE 2.044 0.127 2 0 "[ . 1]"
1 8 GLU 0.495 0.032 10 0 "[ . 1]"
1 9 THR 0.000 0.000 . 0 "[ . 1]"
1 10 TRP 0.579 0.040 6 0 "[ . 1]"
1 11 VAL 0.584 0.054 4 0 "[ . 1]"
1 12 THR 0.183 0.019 6 0 "[ . 1]"
1 13 GLU 0.845 0.054 4 0 "[ . 1]"
1 14 GLY 0.453 0.041 8 0 "[ . 1]"
1 15 ASN 0.000 0.000 . 0 "[ . 1]"
1 16 TYR 2.238 0.103 8 0 "[ . 1]"
1 17 TYR 2.041 0.103 8 0 "[ . 1]"
1 18 GLY 0.370 0.020 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 GLY H1 1 2 GLY H . . 3.780 2.666 2.658 2.678 . 0 0 "[ . 1]" 1
2 1 1 GLY H1 1 8 GLU HB2 . . 4.200 4.140 4.136 4.143 . 0 0 "[ . 1]" 1
3 1 1 GLY H1 1 8 GLU HG2 . . 3.870 3.351 3.346 3.355 . 0 0 "[ . 1]" 1
4 1 1 GLY H1 1 8 GLU HG3 . . 3.740 2.995 2.985 3.001 . 0 0 "[ . 1]" 1
5 1 1 GLY H1 1 15 ASN HB2 . . 4.760 3.154 3.134 3.190 . 0 0 "[ . 1]" 1
6 1 1 GLY H1 1 16 TYR H . . 3.640 2.704 2.694 2.720 . 0 0 "[ . 1]" 1
7 1 1 GLY QA 1 15 ASN HD21 . . 4.380 3.418 3.076 3.578 . 0 0 "[ . 1]" 1
8 1 1 GLY QA 1 16 TYR H . . 5.340 3.582 3.575 3.592 . 0 0 "[ . 1]" 1
9 1 1 GLY HA2 1 15 ASN HD21 . . 5.150 3.499 3.142 3.667 . 0 0 "[ . 1]" 1
10 1 1 GLY HA3 1 15 ASN HD21 . . 5.150 4.792 4.382 4.982 . 0 0 "[ . 1]" 1
11 1 2 GLY H 1 3 LYS H . . 3.950 3.742 3.734 3.753 . 0 0 "[ . 1]" 1
12 1 2 GLY H 1 3 LYS HA . . 5.160 4.375 4.371 4.381 . 0 0 "[ . 1]" 1
13 1 2 GLY H 1 8 GLU HG3 . . 5.200 5.230 5.228 5.232 0.032 10 0 "[ . 1]" 1
14 1 2 GLY H 1 15 ASN HB2 . . 4.400 3.634 3.631 3.638 . 0 0 "[ . 1]" 1
15 1 2 GLY H 1 15 ASN HD21 . . 5.500 5.019 4.820 5.113 . 0 0 "[ . 1]" 1
16 1 2 GLY H 1 16 TYR H . . 2.680 2.104 2.098 2.108 . 0 0 "[ . 1]" 1
17 1 2 GLY H 1 16 TYR HA . . 5.500 4.689 4.685 4.696 . 0 0 "[ . 1]" 1
18 1 2 GLY H 1 16 TYR QD . . 4.980 4.650 4.647 4.653 . 0 0 "[ . 1]" 1
19 1 2 GLY HA3 1 3 LYS H . . 2.400 2.169 2.167 2.171 . 0 0 "[ . 1]" 1
20 1 2 GLY HA3 1 16 TYR H . . 4.250 4.298 4.297 4.300 0.050 6 0 "[ . 1]" 1
21 1 3 LYS H 1 3 LYS HA . . 2.920 2.821 2.820 2.823 . 0 0 "[ . 1]" 1
22 1 3 LYS H 1 3 LYS QE . . 5.500 5.117 4.698 5.480 . 0 0 "[ . 1]" 1
23 1 3 LYS H 1 4 GLY H . . 3.970 3.984 3.983 3.985 0.015 10 0 "[ . 1]" 1
24 1 3 LYS H 1 16 TYR HB2 . . 5.500 3.534 3.532 3.539 . 0 0 "[ . 1]" 1
25 1 3 LYS H 1 16 TYR QD . . 5.500 5.346 5.342 5.351 . 0 0 "[ . 1]" 1
26 1 3 LYS H 1 17 TYR HB2 . . 5.500 4.556 4.553 4.559 . 0 0 "[ . 1]" 1
27 1 3 LYS H 1 18 GLY H . . 5.500 5.519 5.518 5.520 0.020 2 0 "[ . 1]" 1
28 1 3 LYS HA 1 16 TYR HA . . 4.990 4.902 4.899 4.905 . 0 0 "[ . 1]" 1
29 1 3 LYS HA 1 16 TYR QD . . 3.640 3.569 3.562 3.571 . 0 0 "[ . 1]" 1
30 1 3 LYS QG 1 4 GLY H . . 3.860 2.898 2.649 3.177 . 0 0 "[ . 1]" 1
31 1 3 LYS HG2 1 4 GLY H . . 4.530 3.511 2.730 4.029 . 0 0 "[ . 1]" 1
32 1 3 LYS HG3 1 4 GLY H . . 4.530 3.293 2.704 3.918 . 0 0 "[ . 1]" 1
33 1 4 GLY H 1 4 GLY HA2 . . 2.820 2.765 2.764 2.766 . 0 0 "[ . 1]" 1
34 1 4 GLY H 1 4 GLY HA3 . . 2.850 2.848 2.848 2.849 . 0 0 "[ . 1]" 1
35 1 4 GLY H 1 6 ILE H . . 5.230 5.230 5.221 5.233 0.003 5 0 "[ . 1]" 1
36 1 4 GLY HA2 1 17 TYR H . . 5.110 4.792 4.789 4.794 . 0 0 "[ . 1]" 1
37 1 4 GLY HA2 1 18 GLY H . . 5.500 5.313 5.308 5.317 . 0 0 "[ . 1]" 1
38 1 4 GLY HA3 1 6 ILE H . . 3.860 3.666 3.657 3.670 . 0 0 "[ . 1]" 1
39 1 4 GLY HA3 1 17 TYR H . . 3.800 3.229 3.227 3.231 . 0 0 "[ . 1]" 1
40 1 4 GLY HA3 1 18 GLY H . . 4.040 3.601 3.596 3.605 . 0 0 "[ . 1]" 1
41 1 5 PRO HA 1 16 TYR QE . . 4.560 4.372 4.371 4.375 . 0 0 "[ . 1]" 1
42 1 5 PRO QB 1 6 ILE H . . 3.790 2.978 2.975 2.984 . 0 0 "[ . 1]" 1
43 1 5 PRO HD2 1 6 ILE H . . 3.020 2.687 2.684 2.688 . 0 0 "[ . 1]" 1
44 1 5 PRO HD2 1 17 TYR H . . 4.450 4.222 4.217 4.227 . 0 0 "[ . 1]" 1
45 1 5 PRO HD2 1 18 GLY H . . 4.260 3.614 3.612 3.617 . 0 0 "[ . 1]" 1
46 1 5 PRO HD3 1 6 ILE H . . 3.930 3.847 3.846 3.848 . 0 0 "[ . 1]" 1
47 1 5 PRO HD3 1 18 GLY H . . 5.500 5.335 5.333 5.337 . 0 0 "[ . 1]" 1
48 1 5 PRO HG2 1 6 ILE H . . 2.770 2.078 2.074 2.085 . 0 0 "[ . 1]" 1
49 1 5 PRO HG2 1 17 TYR H . . 5.390 5.313 5.305 5.322 . 0 0 "[ . 1]" 1
50 1 6 ILE H 1 6 ILE HA . . 2.930 2.889 2.888 2.890 . 0 0 "[ . 1]" 1
51 1 6 ILE H 1 6 ILE HG13 . . 2.720 2.027 2.024 2.031 . 0 0 "[ . 1]" 1
52 1 6 ILE H 1 7 PHE H . . 4.560 4.552 4.552 4.553 . 0 0 "[ . 1]" 1
53 1 6 ILE H 1 8 GLU H . . 5.500 5.034 5.032 5.035 . 0 0 "[ . 1]" 1
54 1 6 ILE H 1 16 TYR HA . . 5.500 5.252 5.250 5.254 . 0 0 "[ . 1]" 1
55 1 6 ILE H 1 16 TYR HB3 . . 4.070 4.021 4.012 4.025 . 0 0 "[ . 1]" 1
56 1 6 ILE H 1 16 TYR QD . . 3.520 3.571 3.569 3.572 0.052 1 0 "[ . 1]" 1
57 1 6 ILE H 1 16 TYR QE . . 5.430 5.348 5.347 5.350 . 0 0 "[ . 1]" 1
58 1 6 ILE H 1 17 TYR QD . . 4.700 4.722 4.721 4.723 0.023 1 0 "[ . 1]" 1
59 1 6 ILE H 1 18 GLY H . . 5.500 2.846 2.845 2.848 . 0 0 "[ . 1]" 1
60 1 6 ILE H 1 18 GLY QA . . 4.130 1.916 1.915 1.918 . 0 0 "[ . 1]" 1
61 1 6 ILE HA 1 16 TYR QE . . 4.890 4.458 4.455 4.461 . 0 0 "[ . 1]" 1
62 1 6 ILE HB 1 7 PHE H . . 4.020 3.958 3.956 3.960 . 0 0 "[ . 1]" 1
63 1 6 ILE HB 1 16 TYR HA . . 4.730 4.613 4.611 4.616 . 0 0 "[ . 1]" 1
64 1 6 ILE HB 1 17 TYR QD . . 2.790 2.535 2.534 2.536 . 0 0 "[ . 1]" 1
65 1 6 ILE HB 1 18 GLY H . . 4.830 2.126 2.123 2.127 . 0 0 "[ . 1]" 1
66 1 6 ILE MD 1 10 TRP HZ3 . . 5.010 4.709 4.675 4.778 . 0 0 "[ . 1]" 1
67 1 6 ILE MD 1 17 TYR H . . 5.110 5.082 5.048 5.098 . 0 0 "[ . 1]" 1
68 1 6 ILE MD 1 17 TYR QD . . 3.540 3.562 3.560 3.565 0.025 9 0 "[ . 1]" 1
69 1 6 ILE MD 1 17 TYR QE . . 3.030 2.060 2.006 2.185 . 0 0 "[ . 1]" 1
70 1 6 ILE MD 1 18 GLY H . . 4.530 3.579 3.509 3.609 . 0 0 "[ . 1]" 1
71 1 6 ILE HG13 1 18 GLY H . . 5.030 3.460 3.457 3.467 . 0 0 "[ . 1]" 1
72 1 6 ILE MG 1 8 GLU H . . 4.610 1.868 1.860 1.884 . 0 0 "[ . 1]" 1
73 1 6 ILE MG 1 10 TRP HE3 . . 5.280 5.182 5.176 5.187 . 0 0 "[ . 1]" 1
74 1 6 ILE MG 1 10 TRP HH2 . . 5.010 4.351 4.344 4.359 . 0 0 "[ . 1]" 1
75 1 6 ILE MG 1 10 TRP HZ3 . . 3.770 3.650 3.642 3.655 . 0 0 "[ . 1]" 1
76 1 6 ILE MG 1 16 TYR HA . . 5.500 4.632 4.630 4.634 . 0 0 "[ . 1]" 1
77 1 6 ILE MG 1 17 TYR QE . . 2.460 2.176 2.162 2.197 . 0 0 "[ . 1]" 1
78 1 7 PHE H 1 7 PHE QD . . 3.740 3.438 3.433 3.442 . 0 0 "[ . 1]" 1
79 1 7 PHE H 1 7 PHE QE . . 5.500 5.623 5.619 5.627 0.127 2 0 "[ . 1]" 1
80 1 7 PHE H 1 8 GLU H . . 3.710 2.499 2.498 2.500 . 0 0 "[ . 1]" 1
81 1 7 PHE H 1 16 TYR HA . . 5.500 4.467 4.464 4.469 . 0 0 "[ . 1]" 1
82 1 7 PHE H 1 16 TYR HB3 . . 5.500 5.211 5.201 5.216 . 0 0 "[ . 1]" 1
83 1 7 PHE H 1 16 TYR QD . . 4.070 3.598 3.592 3.601 . 0 0 "[ . 1]" 1
84 1 7 PHE H 1 16 TYR QE . . 3.900 3.925 3.924 3.926 0.026 10 0 "[ . 1]" 1
85 1 7 PHE H 1 17 TYR H . . 5.350 5.330 5.326 5.333 . 0 0 "[ . 1]" 1
86 1 7 PHE H 1 17 TYR QD . . 5.200 5.203 5.202 5.205 0.005 2 0 "[ . 1]" 1
87 1 7 PHE HA 1 7 PHE QE . . 5.310 5.166 5.165 5.168 . 0 0 "[ . 1]" 1
88 1 7 PHE HA 1 16 TYR HA . . 3.160 2.149 2.143 2.154 . 0 0 "[ . 1]" 1
89 1 7 PHE HA 1 16 TYR QD . . 2.820 2.699 2.697 2.701 . 0 0 "[ . 1]" 1
90 1 7 PHE HA 1 16 TYR QE . . 3.680 3.499 3.495 3.505 . 0 0 "[ . 1]" 1
91 1 7 PHE QB 1 16 TYR HA . . 4.650 4.078 4.072 4.083 . 0 0 "[ . 1]" 1
92 1 7 PHE QD 1 9 THR HA . . 4.140 4.032 4.030 4.034 . 0 0 "[ . 1]" 1
93 1 7 PHE QD 1 11 VAL MG2 . . 4.350 4.275 4.272 4.278 . 0 0 "[ . 1]" 1
94 1 7 PHE QD 1 14 GLY H . . 4.210 4.249 4.247 4.251 0.041 8 0 "[ . 1]" 1
95 1 7 PHE QE 1 8 GLU H . . 5.500 5.450 5.446 5.453 . 0 0 "[ . 1]" 1
96 1 7 PHE QE 1 9 THR HA . . 3.390 3.213 3.209 3.217 . 0 0 "[ . 1]" 1
97 1 7 PHE QE 1 11 VAL MG2 . . 5.350 3.662 3.657 3.666 . 0 0 "[ . 1]" 1
98 1 7 PHE QE 1 14 GLY H . . 4.310 2.688 2.678 2.698 . 0 0 "[ . 1]" 1
99 1 7 PHE QE 1 14 GLY HA2 . . 3.330 2.053 2.044 2.063 . 0 0 "[ . 1]" 1
100 1 7 PHE QE 1 15 ASN H . . 3.190 2.819 2.811 2.829 . 0 0 "[ . 1]" 1
101 1 7 PHE QE 1 15 ASN HA . . 5.500 5.432 5.424 5.439 . 0 0 "[ . 1]" 1
102 1 7 PHE QE 1 15 ASN HB2 . . 5.500 5.333 5.321 5.344 . 0 0 "[ . 1]" 1
103 1 7 PHE HZ 1 11 VAL MG2 . . 5.500 3.758 3.752 3.764 . 0 0 "[ . 1]" 1
104 1 7 PHE HZ 1 12 THR MG . . 5.500 4.913 4.904 4.920 . 0 0 "[ . 1]" 1
105 1 7 PHE HZ 1 13 GLU HA . . 5.500 5.514 5.513 5.516 0.016 4 0 "[ . 1]" 1
106 1 7 PHE HZ 1 14 GLY H . . 4.160 4.082 4.066 4.098 . 0 0 "[ . 1]" 1
107 1 7 PHE HZ 1 15 ASN H . . 4.810 4.797 4.789 4.804 . 0 0 "[ . 1]" 1
108 1 8 GLU H 1 8 GLU HG3 . . 3.060 2.961 2.959 2.967 . 0 0 "[ . 1]" 1
109 1 8 GLU H 1 9 THR HA . . 5.500 5.261 5.258 5.263 . 0 0 "[ . 1]" 1
110 1 8 GLU H 1 9 THR MG . . 5.090 4.616 3.922 4.811 . 0 0 "[ . 1]" 1
111 1 8 GLU H 1 11 VAL MG2 . . 5.010 4.968 4.968 4.970 . 0 0 "[ . 1]" 1
112 1 8 GLU H 1 17 TYR QD . . 3.460 3.244 3.242 3.245 . 0 0 "[ . 1]" 1
113 1 8 GLU HB2 1 10 TRP HZ3 . . 5.120 4.938 4.937 4.941 . 0 0 "[ . 1]" 1
114 1 8 GLU HB2 1 14 GLY H . . 5.500 5.327 5.320 5.334 . 0 0 "[ . 1]" 1
115 1 8 GLU HB2 1 15 ASN H . . 5.500 4.408 4.401 4.427 . 0 0 "[ . 1]" 1
116 1 8 GLU HG2 1 10 TRP HE1 . . 5.500 5.519 5.518 5.521 0.021 10 0 "[ . 1]" 1
117 1 8 GLU HG2 1 10 TRP HH2 . . 5.500 2.613 2.610 2.615 . 0 0 "[ . 1]" 1
118 1 8 GLU HG2 1 10 TRP HZ3 . . 4.330 3.978 3.975 3.981 . 0 0 "[ . 1]" 1
119 1 8 GLU HG2 1 16 TYR HA . . 3.670 3.495 3.490 3.504 . 0 0 "[ . 1]" 1
120 1 8 GLU HG2 1 17 TYR H . . 4.000 3.870 3.866 3.874 . 0 0 "[ . 1]" 1
121 1 8 GLU HG2 1 17 TYR QD . . 2.660 1.992 1.991 1.993 . 0 0 "[ . 1]" 1
122 1 8 GLU HG2 1 17 TYR QE . . 4.140 3.965 3.960 3.967 . 0 0 "[ . 1]" 1
123 1 8 GLU HG2 1 18 GLY H . . 4.830 4.048 4.047 4.049 . 0 0 "[ . 1]" 1
124 1 8 GLU HG3 1 10 TRP HZ3 . . 5.420 5.270 5.266 5.274 . 0 0 "[ . 1]" 1
125 1 8 GLU HG3 1 16 TYR HA . . 3.250 2.025 2.022 2.030 . 0 0 "[ . 1]" 1
126 1 8 GLU HG3 1 16 TYR QD . . 4.730 4.643 4.640 4.649 . 0 0 "[ . 1]" 1
127 1 8 GLU HG3 1 17 TYR H . . 3.720 3.527 3.522 3.535 . 0 0 "[ . 1]" 1
128 1 8 GLU HG3 1 17 TYR QD . . 3.210 2.989 2.984 2.997 . 0 0 "[ . 1]" 1
129 1 9 THR HA 1 10 TRP HZ3 . . 5.500 5.434 5.432 5.438 . 0 0 "[ . 1]" 1
130 1 9 THR HB 1 10 TRP H . . 5.330 4.559 4.287 4.628 . 0 0 "[ . 1]" 1
131 1 9 THR MG 1 10 TRP H . . 4.480 4.118 4.053 4.354 . 0 0 "[ . 1]" 1
132 1 9 THR MG 1 10 TRP HE3 . . 4.320 2.537 2.090 4.201 . 0 0 "[ . 1]" 1
133 1 9 THR MG 1 10 TRP HZ3 . . 4.350 3.340 3.044 4.343 . 0 0 "[ . 1]" 1
134 1 10 TRP HA 1 10 TRP HD1 . . 4.520 4.319 4.318 4.320 . 0 0 "[ . 1]" 1
135 1 10 TRP HD1 1 11 VAL HA . . 4.150 3.043 3.040 3.047 . 0 0 "[ . 1]" 1
136 1 10 TRP HD1 1 11 VAL HB . . 4.980 4.826 4.825 4.828 . 0 0 "[ . 1]" 1
137 1 10 TRP HD1 1 11 VAL MG1 . . 3.190 2.306 2.302 2.309 . 0 0 "[ . 1]" 1
138 1 10 TRP HE1 1 11 VAL MG1 . . 3.650 2.056 2.055 2.058 . 0 0 "[ . 1]" 1
139 1 10 TRP HE1 1 11 VAL MG2 . . 4.020 3.847 3.839 3.856 . 0 0 "[ . 1]" 1
140 1 10 TRP HE3 1 11 VAL MG2 . . 4.810 4.783 4.779 4.788 . 0 0 "[ . 1]" 1
141 1 10 TRP HE3 1 17 TYR QE . . 5.500 5.417 5.412 5.421 . 0 0 "[ . 1]" 1
142 1 10 TRP HH2 1 17 TYR HB2 . . 5.500 4.053 4.050 4.054 . 0 0 "[ . 1]" 1
143 1 10 TRP HH2 1 17 TYR HB3 . . 5.500 3.341 3.338 3.344 . 0 0 "[ . 1]" 1
144 1 10 TRP HZ3 1 17 TYR HB3 . . 5.380 5.418 5.417 5.420 0.040 6 0 "[ . 1]" 1
145 1 11 VAL HA 1 13 GLU H . . 4.360 4.412 4.411 4.414 0.054 4 0 "[ . 1]" 1
146 1 11 VAL HB 1 12 THR H . . 3.740 3.675 3.670 3.679 . 0 0 "[ . 1]" 1
147 1 11 VAL HB 1 14 GLY H . . 3.860 3.866 3.865 3.868 0.008 6 0 "[ . 1]" 1
148 1 11 VAL MG1 1 12 THR H . . 5.020 4.100 4.098 4.101 . 0 0 "[ . 1]" 1
149 1 11 VAL MG2 1 12 THR H . . 3.750 2.048 2.042 2.053 . 0 0 "[ . 1]" 1
150 1 11 VAL MG2 1 13 GLU H . . 2.760 2.439 2.429 2.447 . 0 0 "[ . 1]" 1
151 1 11 VAL MG2 1 14 GLY H . . 3.090 3.019 3.010 3.028 . 0 0 "[ . 1]" 1
152 1 12 THR H 1 12 THR HB . . 3.320 2.949 2.948 2.950 . 0 0 "[ . 1]" 1
153 1 12 THR H 1 13 GLU H . . 2.970 2.988 2.988 2.989 0.019 6 0 "[ . 1]" 1
154 1 12 THR H 1 14 GLY H . . 4.690 4.519 4.509 4.531 . 0 0 "[ . 1]" 1
155 1 12 THR MG 1 13 GLU H . . 3.810 3.741 3.740 3.741 . 0 0 "[ . 1]" 1
156 1 12 THR MG 1 14 GLY H . . 5.380 5.341 5.334 5.348 . 0 0 "[ . 1]" 1
157 1 13 GLU H 1 13 GLU HB2 . . 3.010 2.919 2.830 2.994 . 0 0 "[ . 1]" 1
158 1 13 GLU H 1 13 GLU QB . . 2.590 2.508 2.495 2.517 . 0 0 "[ . 1]" 1
159 1 13 GLU H 1 13 GLU HB3 . . 3.010 2.738 2.672 2.821 . 0 0 "[ . 1]" 1
160 1 13 GLU H 1 14 GLY H . . 2.730 1.937 1.929 1.945 . 0 0 "[ . 1]" 1
161 1 13 GLU H 1 14 GLY HA2 . . 4.910 4.191 4.188 4.194 . 0 0 "[ . 1]" 1
162 1 13 GLU HA 1 14 GLY H . . 3.570 3.521 3.519 3.523 . 0 0 "[ . 1]" 1
163 1 13 GLU HB2 1 15 ASN HD21 . . 4.570 4.353 4.238 4.516 . 0 0 "[ . 1]" 1
164 1 13 GLU HB3 1 15 ASN HD21 . . 4.570 2.691 2.597 2.902 . 0 0 "[ . 1]" 1
165 1 13 GLU QG 1 14 GLY H . . 4.060 3.935 3.819 4.053 . 0 0 "[ . 1]" 1
166 1 13 GLU QG 1 15 ASN HD21 . . 4.650 3.655 3.432 4.081 . 0 0 "[ . 1]" 1
167 1 13 GLU HG2 1 15 ASN HD21 . . 5.470 3.835 3.495 4.271 . 0 0 "[ . 1]" 1
168 1 13 GLU HG3 1 15 ASN HD21 . . 5.470 4.738 4.142 5.199 . 0 0 "[ . 1]" 1
169 1 14 GLY H 1 15 ASN H . . 3.480 2.487 2.476 2.498 . 0 0 "[ . 1]" 1
170 1 14 GLY H 1 15 ASN HA . . 4.900 4.830 4.822 4.838 . 0 0 "[ . 1]" 1
171 1 14 GLY H 1 15 ASN HB2 . . 5.500 3.813 3.795 3.825 . 0 0 "[ . 1]" 1
172 1 14 GLY HA2 1 15 ASN H . . 2.950 2.493 2.486 2.498 . 0 0 "[ . 1]" 1
173 1 14 GLY HA3 1 15 ASN HD21 . . 5.220 4.517 4.297 4.988 . 0 0 "[ . 1]" 1
174 1 15 ASN H 1 15 ASN HA . . 2.910 2.900 2.897 2.902 . 0 0 "[ . 1]" 1
175 1 15 ASN H 1 15 ASN HB2 . . 3.500 2.821 2.815 2.827 . 0 0 "[ . 1]" 1
176 1 15 ASN H 1 15 ASN HD21 . . 4.330 3.678 3.515 3.977 . 0 0 "[ . 1]" 1
177 1 15 ASN H 1 16 TYR QD . . 4.580 4.535 4.525 4.542 . 0 0 "[ . 1]" 1
178 1 15 ASN H 1 16 TYR QE . . 5.040 4.902 4.887 4.910 . 0 0 "[ . 1]" 1
179 1 15 ASN HA 1 16 TYR H . . 2.800 2.646 2.644 2.647 . 0 0 "[ . 1]" 1
180 1 15 ASN HA 1 16 TYR QD . . 2.780 2.721 2.717 2.724 . 0 0 "[ . 1]" 1
181 1 15 ASN HA 1 16 TYR QE . . 4.180 3.932 3.926 3.934 . 0 0 "[ . 1]" 1
182 1 15 ASN HB2 1 15 ASN HD21 . . 2.820 2.157 2.114 2.190 . 0 0 "[ . 1]" 1
183 1 15 ASN HB3 1 16 TYR QD . . 4.380 4.267 4.264 4.269 . 0 0 "[ . 1]" 1
184 1 16 TYR H 1 16 TYR QD . . 3.050 2.872 2.865 2.876 . 0 0 "[ . 1]" 1
185 1 16 TYR HA 1 16 TYR QD . . 3.200 3.123 3.123 3.125 . 0 0 "[ . 1]" 1
186 1 16 TYR HA 1 16 TYR QE . . 4.890 4.691 4.691 4.692 . 0 0 "[ . 1]" 1
187 1 16 TYR HA 1 17 TYR H . . 2.770 2.637 2.635 2.639 . 0 0 "[ . 1]" 1
188 1 16 TYR HA 1 17 TYR HB3 . . 5.010 3.867 3.867 3.868 . 0 0 "[ . 1]" 1
189 1 16 TYR HA 1 17 TYR QD . . 4.000 3.971 3.968 3.976 . 0 0 "[ . 1]" 1
190 1 16 TYR HA 1 18 GLY H . . 5.500 4.051 4.050 4.054 . 0 0 "[ . 1]" 1
191 1 16 TYR HB3 1 17 TYR H . . 2.850 1.967 1.964 1.969 . 0 0 "[ . 1]" 1
192 1 16 TYR HB3 1 17 TYR QD . . 4.950 4.849 4.846 4.851 . 0 0 "[ . 1]" 1
193 1 16 TYR QD 1 17 TYR H . . 3.470 3.570 3.568 3.573 0.103 8 0 "[ . 1]" 1
194 1 17 TYR H 1 17 TYR HB3 . . 3.200 3.165 3.164 3.166 . 0 0 "[ . 1]" 1
195 1 17 TYR H 1 17 TYR QD . . 3.210 3.177 3.175 3.179 . 0 0 "[ . 1]" 1
196 1 17 TYR H 1 18 GLY H . . 3.890 1.860 1.859 1.861 . 0 0 "[ . 1]" 1
197 1 17 TYR H 1 18 GLY HA2 . . 5.160 3.808 3.807 3.809 . 0 0 "[ . 1]" 1
198 1 17 TYR H 1 18 GLY HA3 . . 5.160 4.142 4.139 4.144 . 0 0 "[ . 1]" 1
199 1 17 TYR HB3 1 18 GLY H . . 3.610 3.513 3.512 3.515 . 0 0 "[ . 1]" 1
200 1 17 TYR QD 1 18 GLY H . . 2.760 2.480 2.479 2.481 . 0 0 "[ . 1]" 1
201 1 17 TYR QD 1 18 GLY QA . . 4.130 3.912 3.911 3.913 . 0 0 "[ . 1]" 1
202 1 17 TYR QE 1 18 GLY H . . 3.770 3.788 3.787 3.789 0.019 8 0 "[ . 1]" 1
203 1 17 TYR QE 1 18 GLY QA . . 4.910 4.198 4.197 4.199 . 0 0 "[ . 1]" 1
204 1 18 GLY H 1 18 GLY QA . . 2.430 2.256 2.254 2.257 . 0 0 "[ . 1]" 1
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