NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
609119 |
5kj3   |
30119 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5kj3
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 232
_Distance_constraint_stats_list.Viol_count 1139
_Distance_constraint_stats_list.Viol_total 4757.218
_Distance_constraint_stats_list.Viol_max 0.806
_Distance_constraint_stats_list.Viol_rms 0.1188
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0513
_Distance_constraint_stats_list.Viol_average_violations_only 0.2088
_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 2 MET 23.661 0.416 14 0 "[ . 1 . 2]"
1 3 ASP 33.394 0.360 14 0 "[ . 1 . 2]"
1 4 TRP 84.628 0.491 12 0 "[ . 1 . 2]"
1 5 GLY 35.882 0.465 17 0 "[ . 1 . 2]"
1 6 THR 26.453 0.345 19 0 "[ . 1 . 2]"
1 7 LEU 52.075 0.497 19 0 "[ . 1 . 2]"
1 8 GLN 35.503 0.473 11 0 "[ . 1 . 2]"
1 9 THR 21.726 0.473 11 0 "[ . 1 . 2]"
1 10 ILE 21.600 0.473 11 0 "[ . 1 . 2]"
1 11 LEU 28.445 0.436 15 0 "[ . 1 . 2]"
1 12 GLY 5.986 0.338 11 0 "[ . 1 . 2]"
1 13 GLY 1.656 0.474 11 0 "[ . 1 . 2]"
1 14 VAL 5.181 0.571 20 1 "[ . 1 . +]"
1 15 ASN 0.909 0.189 9 0 "[ . 1 . 2]"
1 16 LYS 0.593 0.067 20 0 "[ . 1 . 2]"
1 17 HIS 1.107 0.571 20 1 "[ . 1 . +]"
1 18 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 SER 11.147 0.757 5 8 "[* *+ * * * *. -]"
1 21 ILE 13.425 0.757 5 8 "[* *+ * * * *. -]"
1 22 GLY 1.673 0.806 12 2 "[ . 1 + . - 2]"
1 23 LYS 1.391 0.806 12 2 "[ . 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 2 MET HA 1 2 MET HB3 2.400 . 3.000 3.008 3.005 3.009 0.009 8 0 "[ . 1 . 2]" 1
2 1 2 MET HA 1 2 MET QG 2.750 . 3.700 3.025 2.360 3.101 . 0 0 "[ . 1 . 2]" 1
3 1 2 MET HA 1 3 ASP HB2 3.400 . 5.000 3.752 3.749 3.755 . 0 0 "[ . 1 . 2]" 1
4 1 2 MET HA 1 3 ASP HB3 3.400 . 5.000 5.332 5.329 5.335 0.335 14 0 "[ . 1 . 2]" 1
5 1 2 MET HA 1 4 TRP HD1 3.400 . 5.500 5.793 5.781 5.809 0.309 19 0 "[ . 1 . 2]" 1
6 1 2 MET HA 1 4 TRP HE3 3.400 . 5.500 5.887 5.874 5.916 0.416 14 0 "[ . 1 . 2]" 1
7 1 2 MET HB3 1 2 MET QG 2.400 . 3.000 2.147 2.140 2.149 . 0 0 "[ . 1 . 2]" 1
8 1 2 MET HB3 1 3 ASP H 2.750 . 3.700 3.763 3.744 3.784 0.084 14 0 "[ . 1 . 2]" 1
9 1 2 MET HB3 1 4 TRP HD1 3.400 . 5.000 3.179 3.153 3.256 . 0 0 "[ . 1 . 2]" 1
10 1 2 MET HB3 1 7 LEU QD 2.750 . 4.200 3.786 3.779 3.791 . 0 0 "[ . 1 . 2]" 1
11 1 2 MET QG 1 3 ASP H 3.400 . 5.000 4.548 4.268 4.583 . 0 0 "[ . 1 . 2]" 1
12 1 2 MET QG 1 4 TRP HD1 3.400 . 5.000 4.686 4.635 4.877 . 0 0 "[ . 1 . 2]" 1
13 1 2 MET QG 1 6 THR HA 3.400 . 5.700 5.800 5.795 5.812 0.112 14 0 "[ . 1 . 2]" 1
14 1 2 MET QG 1 6 THR MG 3.400 . 5.000 3.363 3.312 3.377 . 0 0 "[ . 1 . 2]" 1
15 1 2 MET QG 1 7 LEU QD 2.750 . 4.200 3.753 3.734 3.845 . 0 0 "[ . 1 . 2]" 1
16 1 3 ASP H 1 3 ASP HA 2.400 . 3.000 2.304 2.303 2.304 . 0 0 "[ . 1 . 2]" 1
17 1 3 ASP H 1 3 ASP HB2 2.750 . 3.700 3.230 3.228 3.236 . 0 0 "[ . 1 . 2]" 1
18 1 3 ASP H 1 3 ASP HB3 2.750 . 3.700 4.057 4.056 4.060 0.360 14 0 "[ . 1 . 2]" 1
19 1 3 ASP H 1 4 TRP HD1 3.400 . 5.000 5.156 5.134 5.173 0.173 19 0 "[ . 1 . 2]" 1
20 1 3 ASP HA 1 3 ASP HB2 2.400 . 3.000 2.965 2.964 2.966 . 0 0 "[ . 1 . 2]" 1
21 1 3 ASP HA 1 3 ASP HB3 2.400 . 3.000 2.701 2.699 2.705 . 0 0 "[ . 1 . 2]" 1
22 1 3 ASP HA 1 4 TRP H 2.400 . 4.000 2.969 2.966 2.975 . 0 0 "[ . 1 . 2]" 1
23 1 3 ASP HA 1 5 GLY H 3.400 . 6.000 6.218 6.215 6.220 0.220 20 0 "[ . 1 . 2]" 1
24 1 3 ASP HB2 1 4 TRP H 2.750 . 3.700 3.796 3.794 3.799 0.099 3 0 "[ . 1 . 2]" 1
25 1 3 ASP HB2 1 6 THR HB 3.400 . 5.000 5.270 5.264 5.283 0.283 20 0 "[ . 1 . 2]" 1
26 1 3 ASP HB3 1 6 THR HB 3.400 . 5.000 5.178 5.173 5.184 0.184 14 0 "[ . 1 . 2]" 1
27 1 4 TRP H 1 4 TRP HA 2.400 . 3.000 2.500 2.497 2.502 . 0 0 "[ . 1 . 2]" 1
28 1 4 TRP H 1 4 TRP HB2 2.400 . 3.000 2.276 2.274 2.279 . 0 0 "[ . 1 . 2]" 1
29 1 4 TRP H 1 4 TRP HD1 2.750 . 3.700 3.784 3.782 3.788 0.088 20 0 "[ . 1 . 2]" 1
30 1 4 TRP H 1 4 TRP HE3 3.400 . 5.000 3.963 3.961 3.965 . 0 0 "[ . 1 . 2]" 1
31 1 4 TRP H 1 5 GLY H 2.750 . 3.700 4.163 4.160 4.165 0.465 17 0 "[ . 1 . 2]" 1
32 1 4 TRP H 1 5 GLY HA2 3.400 . 5.800 6.135 6.134 6.137 0.337 14 0 "[ . 1 . 2]" 1
33 1 4 TRP H 1 7 LEU QD 3.400 . 5.000 3.984 3.982 3.991 . 0 0 "[ . 1 . 2]" 1
34 1 4 TRP HA 1 4 TRP HB2 2.400 . 3.000 2.873 2.872 2.875 . 0 0 "[ . 1 . 2]" 1
35 1 4 TRP HA 1 4 TRP HB3 2.750 . 3.700 2.619 2.618 2.621 . 0 0 "[ . 1 . 2]" 1
36 1 4 TRP HA 1 4 TRP HD1 2.750 . 3.900 4.303 4.302 4.305 0.405 3 0 "[ . 1 . 2]" 1
37 1 4 TRP HA 1 4 TRP HE3 2.400 . 3.000 1.622 1.621 1.624 0.179 11 0 "[ . 1 . 2]" 1
38 1 4 TRP HA 1 5 GLY H 2.750 . 3.700 1.829 1.825 1.832 . 0 0 "[ . 1 . 2]" 1
39 1 4 TRP HA 1 7 LEU HB3 2.750 . 3.900 4.259 4.255 4.265 0.365 20 0 "[ . 1 . 2]" 1
40 1 4 TRP HA 1 7 LEU QD 3.400 . 5.000 2.344 2.341 2.353 . 0 0 "[ . 1 . 2]" 1
41 1 4 TRP HA 1 7 LEU HG 3.400 . 5.000 5.409 5.405 5.418 0.418 14 0 "[ . 1 . 2]" 1
42 1 4 TRP HB2 1 4 TRP HD1 2.400 . 3.000 2.470 2.468 2.473 . 0 0 "[ . 1 . 2]" 1
43 1 4 TRP HB2 1 4 TRP HE3 2.750 . 3.700 4.189 4.188 4.191 0.491 12 0 "[ . 1 . 2]" 1
44 1 4 TRP HB3 1 4 TRP HD1 2.750 . 3.000 3.196 3.193 3.197 0.197 14 0 "[ . 1 . 2]" 1
45 1 4 TRP HB3 1 4 TRP HE3 2.750 . 3.700 3.485 3.482 3.488 . 0 0 "[ . 1 . 2]" 1
46 1 4 TRP HB3 1 5 GLY H 3.400 . 3.700 2.630 2.622 2.637 . 0 0 "[ . 1 . 2]" 1
47 1 4 TRP HD1 1 5 GLY H 3.400 . 5.000 5.252 5.250 5.255 0.255 8 0 "[ . 1 . 2]" 1
48 1 4 TRP HD1 1 7 LEU QD 2.750 . 3.800 2.883 2.881 2.885 . 0 0 "[ . 1 . 2]" 1
49 1 4 TRP HE3 1 5 GLY H 3.400 . 5.000 1.833 1.820 1.843 . 0 0 "[ . 1 . 2]" 1
50 1 4 TRP HE3 1 5 GLY HA2 3.400 . 5.000 4.298 4.285 4.304 . 0 0 "[ . 1 . 2]" 1
51 1 4 TRP HE3 1 5 GLY HA3 3.400 . 5.000 4.513 4.502 4.519 . 0 0 "[ . 1 . 2]" 1
52 1 4 TRP HE3 1 6 THR HB 3.400 . 5.000 2.530 2.520 2.541 . 0 0 "[ . 1 . 2]" 1
53 1 4 TRP HE3 1 6 THR MG 3.400 . 5.000 3.353 3.348 3.357 . 0 0 "[ . 1 . 2]" 1
54 1 4 TRP HE3 1 7 LEU H 3.400 . 5.000 2.271 2.257 2.276 . 0 0 "[ . 1 . 2]" 1
55 1 4 TRP HE3 1 7 LEU HA 3.400 . 5.000 3.998 3.991 4.013 . 0 0 "[ . 1 . 2]" 1
56 1 4 TRP HE3 1 7 LEU HB3 3.400 . 5.000 3.140 3.135 3.145 . 0 0 "[ . 1 . 2]" 1
57 1 4 TRP HE3 1 7 LEU QD 2.750 . 3.700 1.997 1.995 2.001 . 0 0 "[ . 1 . 2]" 1
58 1 4 TRP HE3 1 7 LEU HG 3.400 . 5.000 4.692 4.687 4.698 . 0 0 "[ . 1 . 2]" 1
59 1 4 TRP HE3 1 9 THR MG 3.400 . 5.000 4.838 4.829 4.846 . 0 0 "[ . 1 . 2]" 1
60 1 4 TRP HH2 1 6 THR HB 3.400 . 5.000 5.025 5.016 5.030 0.030 19 0 "[ . 1 . 2]" 1
61 1 4 TRP HH2 1 6 THR MG 3.400 . 5.000 3.370 3.353 3.379 . 0 0 "[ . 1 . 2]" 1
62 1 4 TRP HH2 1 7 LEU HB3 3.400 . 5.000 3.185 3.179 3.189 . 0 0 "[ . 1 . 2]" 1
63 1 4 TRP HH2 1 7 LEU QD 3.400 . 5.000 4.168 4.164 4.171 . 0 0 "[ . 1 . 2]" 1
64 1 4 TRP HH2 1 9 THR MG 3.400 . 6.000 5.712 5.688 5.741 . 0 0 "[ . 1 . 2]" 1
65 1 4 TRP HZ2 1 6 THR MG 3.400 . 5.500 5.248 5.232 5.257 . 0 0 "[ . 1 . 2]" 1
66 1 4 TRP HZ2 1 7 LEU QD 3.400 . 5.000 3.768 3.763 3.773 . 0 0 "[ . 1 . 2]" 1
67 1 4 TRP HZ3 1 6 THR HB 3.400 . 5.000 2.742 2.733 2.749 . 0 0 "[ . 1 . 2]" 1
68 1 4 TRP HZ3 1 6 THR MG 3.400 . 5.000 1.694 1.687 1.698 0.113 20 0 "[ . 1 . 2]" 1
69 1 4 TRP HZ3 1 7 LEU HB3 3.400 . 5.000 3.081 3.075 3.086 . 0 0 "[ . 1 . 2]" 1
70 1 4 TRP HZ3 1 7 LEU QD 2.750 . 3.700 3.407 3.401 3.410 . 0 0 "[ . 1 . 2]" 1
71 1 5 GLY H 1 5 GLY HA2 2.400 . 3.000 2.545 2.542 2.547 . 0 0 "[ . 1 . 2]" 1
72 1 5 GLY H 1 6 THR H 2.750 . 3.700 1.461 1.455 1.464 0.345 19 0 "[ . 1 . 2]" 1
73 1 5 GLY H 1 6 THR HA 3.400 . 5.000 4.154 4.152 4.156 . 0 0 "[ . 1 . 2]" 1
74 1 5 GLY H 1 6 THR MG 3.400 . 5.000 4.468 4.461 4.472 . 0 0 "[ . 1 . 2]" 1
75 1 5 GLY H 1 7 LEU QD 3.400 . 5.000 1.614 1.612 1.616 0.188 10 0 "[ . 1 . 2]" 1
76 1 5 GLY HA2 1 6 THR H 2.750 . 3.700 3.200 3.195 3.203 . 0 0 "[ . 1 . 2]" 1
77 1 5 GLY HA2 1 7 LEU QD 3.400 . 5.000 2.331 2.326 2.335 . 0 0 "[ . 1 . 2]" 1
78 1 5 GLY HA3 1 6 THR H 2.750 . 3.700 3.121 3.118 3.126 . 0 0 "[ . 1 . 2]" 1
79 1 5 GLY HA3 1 6 THR MG 3.400 . 6.500 5.807 5.806 5.810 . 0 0 "[ . 1 . 2]" 1
80 1 5 GLY HA3 1 7 LEU QD 3.400 . 5.000 3.408 3.404 3.411 . 0 0 "[ . 1 . 2]" 1
81 1 6 THR H 1 6 THR HA 2.400 . 3.000 2.891 2.890 2.893 . 0 0 "[ . 1 . 2]" 1
82 1 6 THR H 1 6 THR MG 2.750 . 3.700 3.450 3.446 3.453 . 0 0 "[ . 1 . 2]" 1
83 1 6 THR H 1 7 LEU H 2.400 . 3.000 2.114 2.110 2.118 . 0 0 "[ . 1 . 2]" 1
84 1 6 THR H 1 7 LEU HB3 3.400 . 5.000 4.312 4.303 4.322 . 0 0 "[ . 1 . 2]" 1
85 1 6 THR H 1 7 LEU QD 3.400 . 5.000 2.378 2.371 2.381 . 0 0 "[ . 1 . 2]" 1
86 1 6 THR H 1 7 LEU HG 3.400 . 5.000 4.998 4.991 5.003 0.003 8 0 "[ . 1 . 2]" 1
87 1 6 THR H 1 9 THR MG 3.400 . 5.000 4.014 3.996 4.029 . 0 0 "[ . 1 . 2]" 1
88 1 6 THR HA 1 6 THR MG 2.400 . 3.000 2.769 2.766 2.773 . 0 0 "[ . 1 . 2]" 1
89 1 6 THR HA 1 7 LEU H 2.400 . 3.000 3.244 3.240 3.249 0.249 8 0 "[ . 1 . 2]" 1
90 1 6 THR HB 1 8 GLN QE 3.400 . 4.200 4.260 4.257 4.263 0.063 14 0 "[ . 1 . 2]" 1
91 1 6 THR MG 1 7 LEU H 2.750 . 3.700 3.528 3.518 3.534 . 0 0 "[ . 1 . 2]" 1
92 1 6 THR MG 1 8 GLN QE 3.400 . 5.000 3.807 3.789 3.819 . 0 0 "[ . 1 . 2]" 1
93 1 6 THR MG 1 9 THR H 3.400 . 5.000 4.636 4.606 4.670 . 0 0 "[ . 1 . 2]" 1
94 1 6 THR MG 1 10 ILE H 3.400 . 5.000 3.535 3.500 3.566 . 0 0 "[ . 1 . 2]" 1
95 1 6 THR MG 1 10 ILE HA 3.400 . 5.000 4.618 4.591 4.644 . 0 0 "[ . 1 . 2]" 1
96 1 7 LEU H 1 7 LEU HB3 2.400 . 3.000 2.815 2.809 2.820 . 0 0 "[ . 1 . 2]" 1
97 1 7 LEU H 1 7 LEU QD 2.750 . 3.700 1.306 1.303 1.308 0.497 19 0 "[ . 1 . 2]" 1
98 1 7 LEU H 1 7 LEU HG 2.400 . 3.000 3.204 3.201 3.209 0.209 14 0 "[ . 1 . 2]" 1
99 1 7 LEU H 1 8 GLN H 2.400 . 3.000 3.036 2.999 3.093 0.093 8 0 "[ . 1 . 2]" 1
100 1 7 LEU H 1 8 GLN QE 3.400 . 5.000 1.849 1.840 1.864 . 0 0 "[ . 1 . 2]" 1
101 1 7 LEU H 1 8 GLN HG3 3.400 . 5.000 3.472 3.426 3.505 . 0 0 "[ . 1 . 2]" 1
102 1 7 LEU H 1 11 LEU HA 3.400 . 5.000 4.687 4.595 4.858 . 0 0 "[ . 1 . 2]" 1
103 1 7 LEU HA 1 7 LEU HB3 2.400 . 3.000 2.347 2.345 2.350 . 0 0 "[ . 1 . 2]" 1
104 1 7 LEU HA 1 7 LEU QD 2.400 . 4.000 3.254 3.252 3.257 . 0 0 "[ . 1 . 2]" 1
105 1 7 LEU HA 1 8 GLN H 2.400 . 3.000 3.470 3.467 3.473 0.473 11 0 "[ . 1 . 2]" 1
106 1 7 LEU HA 1 10 ILE HG12 3.400 . 5.000 4.783 4.659 5.005 0.005 19 0 "[ . 1 . 2]" 1
107 1 7 LEU HB3 1 8 GLN H 2.750 . 3.700 3.514 3.497 3.527 . 0 0 "[ . 1 . 2]" 1
108 1 7 LEU HB3 1 8 GLN QE 3.400 . 5.000 3.741 3.735 3.747 . 0 0 "[ . 1 . 2]" 1
109 1 7 LEU HB3 1 9 THR H 3.400 . 5.000 5.201 5.184 5.232 0.232 8 0 "[ . 1 . 2]" 1
110 1 7 LEU QD 1 8 GLN QE 3.400 . 5.000 1.870 1.837 1.902 . 0 0 "[ . 1 . 2]" 1
111 1 7 LEU QD 1 8 GLN HG3 3.400 . 5.000 2.352 2.326 2.369 . 0 0 "[ . 1 . 2]" 1
112 1 7 LEU HG 1 8 GLN QE 3.400 . 5.000 2.841 2.812 2.875 . 0 0 "[ . 1 . 2]" 1
113 1 8 GLN H 1 8 GLN HA 2.400 . 3.000 2.575 2.564 2.583 . 0 0 "[ . 1 . 2]" 1
114 1 8 GLN H 1 8 GLN HB3 2.400 . 3.000 3.073 3.057 3.091 0.091 7 0 "[ . 1 . 2]" 1
115 1 8 GLN H 1 8 GLN QE 3.400 . 5.000 1.912 1.849 1.998 . 0 0 "[ . 1 . 2]" 1
116 1 8 GLN H 1 8 GLN HG3 2.750 . 3.700 1.662 1.623 1.690 0.177 15 0 "[ . 1 . 2]" 1
117 1 8 GLN H 1 9 THR MG 3.400 . 5.000 4.340 4.281 4.387 . 0 0 "[ . 1 . 2]" 1
118 1 8 GLN H 1 10 ILE H 3.400 2.800 5.000 4.366 4.319 4.430 . 0 0 "[ . 1 . 2]" 1
119 1 8 GLN H 1 11 LEU HB2 2.750 . 3.700 3.850 3.735 3.941 0.241 1 0 "[ . 1 . 2]" 1
120 1 8 GLN H 1 11 LEU MD1 2.750 . 3.700 3.380 3.231 3.568 . 0 0 "[ . 1 . 2]" 1
121 1 8 GLN H 1 11 LEU MD2 3.400 . 5.500 4.303 4.061 4.473 . 0 0 "[ . 1 . 2]" 1
122 1 8 GLN HA 1 8 GLN HB2 2.750 . 3.700 2.772 2.763 2.780 . 0 0 "[ . 1 . 2]" 1
123 1 8 GLN HA 1 8 GLN HB3 2.400 . 3.000 2.247 2.240 2.252 . 0 0 "[ . 1 . 2]" 1
124 1 8 GLN HA 1 8 GLN HG3 2.400 . 3.000 3.289 3.255 3.317 0.317 5 0 "[ . 1 . 2]" 1
125 1 8 GLN HA 1 11 LEU H 2.750 . 4.200 4.405 4.115 4.614 0.414 16 0 "[ . 1 . 2]" 1
126 1 8 GLN HB2 1 8 GLN QE 2.750 . 3.700 3.467 3.443 3.486 . 0 0 "[ . 1 . 2]" 1
127 1 8 GLN HB3 1 8 GLN QE 3.400 . 5.000 3.894 3.879 3.912 . 0 0 "[ . 1 . 2]" 1
128 1 8 GLN HB3 1 9 THR H 3.400 . 5.000 4.250 4.212 4.279 . 0 0 "[ . 1 . 2]" 1
129 1 8 GLN QE 1 9 THR MG 3.400 . 5.000 1.831 1.674 1.965 0.126 20 0 "[ . 1 . 2]" 1
130 1 8 GLN QE 1 10 ILE HA 3.400 . 6.000 5.590 5.552 5.616 . 0 0 "[ . 1 . 2]" 1
131 1 8 GLN HG3 1 9 THR H 3.400 . 5.000 3.556 3.502 3.600 . 0 0 "[ . 1 . 2]" 1
132 1 8 GLN HG3 1 11 LEU H 3.400 . 5.350 5.630 5.506 5.786 0.436 15 0 "[ . 1 . 2]" 1
133 1 9 THR H 1 9 THR HA 2.400 . 3.000 2.910 2.907 2.915 . 0 0 "[ . 1 . 2]" 1
134 1 9 THR H 1 9 THR HB 2.400 . 3.000 2.879 2.839 2.925 . 0 0 "[ . 1 . 2]" 1
135 1 9 THR H 1 9 THR MG 2.750 . 3.700 1.992 1.934 2.039 . 0 0 "[ . 1 . 2]" 1
136 1 9 THR HA 1 9 THR MG 2.400 . 3.000 3.146 3.142 3.150 0.150 9 0 "[ . 1 . 2]" 1
137 1 9 THR HA 1 10 ILE H 2.400 . 3.000 3.468 3.464 3.473 0.473 11 0 "[ . 1 . 2]" 1
138 1 9 THR HA 1 10 ILE HG12 3.400 . 5.000 4.689 4.427 4.845 . 0 0 "[ . 1 . 2]" 1
139 1 9 THR MG 1 10 ILE H 2.750 . 3.700 1.637 1.563 1.701 0.237 10 0 "[ . 1 . 2]" 1
140 1 9 THR MG 1 10 ILE HA 2.750 . 3.700 3.744 3.679 3.819 0.119 10 0 "[ . 1 . 2]" 1
141 1 9 THR MG 1 11 LEU H 3.400 . 3.700 3.486 3.297 3.707 0.007 20 0 "[ . 1 . 2]" 1
142 1 10 ILE H 1 10 ILE HA 2.400 . 3.000 2.914 2.911 2.918 . 0 0 "[ . 1 . 2]" 1
143 1 10 ILE H 1 10 ILE MD 3.400 . 5.000 3.518 3.403 3.595 . 0 0 "[ . 1 . 2]" 1
144 1 10 ILE H 1 11 LEU H 2.400 . 3.000 2.098 1.886 2.347 . 0 0 "[ . 1 . 2]" 1
145 1 10 ILE H 1 11 LEU HA 3.400 . 5.000 4.052 3.977 4.095 . 0 0 "[ . 1 . 2]" 1
146 1 10 ILE H 1 11 LEU HB2 3.400 . 5.000 4.074 3.944 4.238 . 0 0 "[ . 1 . 2]" 1
147 1 10 ILE H 1 14 VAL MG1 3.400 . 5.000 3.743 3.494 4.686 . 0 0 "[ . 1 . 2]" 1
148 1 10 ILE HA 1 10 ILE HB 2.400 . 3.000 2.998 2.990 3.004 0.004 4 0 "[ . 1 . 2]" 1
149 1 10 ILE HA 1 10 ILE MD 2.750 . 3.700 2.114 2.040 2.214 . 0 0 "[ . 1 . 2]" 1
150 1 10 ILE HA 1 10 ILE HG12 2.750 . 3.700 3.160 3.094 3.250 . 0 0 "[ . 1 . 2]" 1
151 1 10 ILE HA 1 10 ILE MG 2.400 . 3.000 2.332 2.273 2.383 . 0 0 "[ . 1 . 2]" 1
152 1 10 ILE HA 1 11 LEU H 2.400 . 3.000 3.153 2.812 3.421 0.421 17 0 "[ . 1 . 2]" 1
153 1 10 ILE HA 1 11 LEU HB2 3.400 . 5.000 4.982 4.906 5.085 0.085 11 0 "[ . 1 . 2]" 1
154 1 10 ILE HA 1 11 LEU HB3 3.400 . 5.000 4.763 4.675 4.902 . 0 0 "[ . 1 . 2]" 1
155 1 10 ILE HB 1 11 LEU H 2.750 . 3.700 3.200 2.527 4.013 0.313 19 0 "[ . 1 . 2]" 1
156 1 11 LEU H 1 11 LEU HA 2.400 . 3.000 2.429 2.249 2.658 . 0 0 "[ . 1 . 2]" 1
157 1 11 LEU H 1 11 LEU HB2 2.400 . 3.000 2.615 2.277 2.876 . 0 0 "[ . 1 . 2]" 1
158 1 11 LEU H 1 11 LEU QD 2.400 . 4.000 3.518 3.510 3.539 . 0 0 "[ . 1 . 2]" 1
159 1 11 LEU HA 1 11 LEU HB2 2.400 . 3.000 2.454 2.419 2.470 . 0 0 "[ . 1 . 2]" 1
160 1 11 LEU HA 1 11 LEU HB3 2.400 . 3.000 2.994 2.991 2.997 . 0 0 "[ . 1 . 2]" 1
161 1 11 LEU HA 1 11 LEU MD1 2.400 . 3.000 1.713 1.706 1.721 0.094 9 0 "[ . 1 . 2]" 1
162 1 11 LEU HA 1 11 LEU MD2 2.750 . 3.700 3.708 3.701 3.718 0.018 20 0 "[ . 1 . 2]" 1
163 1 11 LEU HB2 1 12 GLY HA3 3.400 . 5.500 5.775 5.744 5.838 0.338 11 0 "[ . 1 . 2]" 1
164 1 11 LEU MD1 1 12 GLY HA3 2.750 . 3.700 3.455 3.230 3.547 . 0 0 "[ . 1 . 2]" 1
165 1 11 LEU MD1 1 14 VAL H 3.400 . 5.000 4.400 4.087 4.521 . 0 0 "[ . 1 . 2]" 1
166 1 11 LEU MD1 1 14 VAL HB 3.400 . 5.000 4.231 4.066 4.612 . 0 0 "[ . 1 . 2]" 1
167 1 11 LEU HG 1 12 GLY HA3 3.400 . 5.000 3.371 3.278 3.605 . 0 0 "[ . 1 . 2]" 1
168 1 12 GLY H 1 12 GLY HA3 2.400 . 3.000 2.247 2.232 2.257 . 0 0 "[ . 1 . 2]" 1
169 1 12 GLY H 1 13 GLY H 2.750 . 3.700 2.816 2.730 2.944 . 0 0 "[ . 1 . 2]" 1
170 1 12 GLY HA3 1 13 GLY H 2.400 . 3.000 3.001 2.751 3.063 0.063 15 0 "[ . 1 . 2]" 1
171 1 13 GLY H 1 14 VAL H 2.750 . 3.700 1.945 1.809 2.321 . 0 0 "[ . 1 . 2]" 1
172 1 13 GLY HA2 1 14 VAL H 2.400 . 3.000 3.021 2.891 3.474 0.474 11 0 "[ . 1 . 2]" 1
173 1 14 VAL H 1 14 VAL HB 2.400 . 3.000 2.459 2.093 2.636 . 0 0 "[ . 1 . 2]" 1
174 1 14 VAL H 1 15 ASN H 3.400 . 5.000 4.240 2.661 4.650 . 0 0 "[ . 1 . 2]" 1
175 1 14 VAL HA 1 14 VAL HB 2.400 . 3.000 2.516 2.408 2.728 . 0 0 "[ . 1 . 2]" 1
176 1 14 VAL HA 1 14 VAL MG1 2.400 . 3.000 3.142 3.096 3.153 0.153 1 0 "[ . 1 . 2]" 1
177 1 14 VAL HA 1 15 ASN H 2.400 . 3.000 2.433 2.173 3.189 0.189 9 0 "[ . 1 . 2]" 1
178 1 14 VAL HA 1 16 LYS QG 3.400 2.800 5.000 4.521 3.770 5.025 0.025 11 0 "[ . 1 . 2]" 1
179 1 14 VAL HB 1 14 VAL MG1 2.400 . 3.000 2.092 2.080 2.131 . 0 0 "[ . 1 . 2]" 1
180 1 14 VAL MG1 1 15 ASN H 3.400 . 5.000 3.425 2.813 3.933 . 0 0 "[ . 1 . 2]" 1
181 1 14 VAL MG1 1 15 ASN HA 3.400 . 5.000 3.768 2.993 4.367 . 0 0 "[ . 1 . 2]" 1
182 1 14 VAL MG1 1 16 LYS H 3.400 . 5.000 3.745 1.810 4.487 . 0 0 "[ . 1 . 2]" 1
183 1 14 VAL MG1 1 17 HIS HD1 3.400 . 5.000 3.615 2.058 5.571 0.571 20 1 "[ . 1 . +]" 1
184 1 15 ASN H 1 15 ASN HA 2.400 . 3.000 2.867 2.268 2.946 . 0 0 "[ . 1 . 2]" 1
185 1 15 ASN H 1 15 ASN HB2 3.400 . 5.000 3.218 2.473 3.858 . 0 0 "[ . 1 . 2]" 1
186 1 15 ASN HA 1 15 ASN HB2 2.400 . 3.000 2.670 2.448 3.026 0.026 9 0 "[ . 1 . 2]" 1
187 1 15 ASN HA 1 15 ASN HB3 2.400 . 3.000 2.681 2.398 3.026 0.026 10 0 "[ . 1 . 2]" 1
188 1 15 ASN HA 1 16 LYS H 2.750 . 3.700 2.817 2.146 3.418 . 0 0 "[ . 1 . 2]" 1
189 1 16 LYS H 1 17 HIS HE1 3.400 . 5.000 4.607 3.963 5.016 0.016 20 0 "[ . 1 . 2]" 1
190 1 16 LYS HA 1 16 LYS HB2 2.400 . 3.000 2.861 2.459 3.024 0.024 5 0 "[ . 1 . 2]" 1
191 1 16 LYS HA 1 16 LYS HG2 2.750 . 3.700 3.054 2.499 3.767 0.067 20 0 "[ . 1 . 2]" 1
192 1 17 HIS HA 1 17 HIS HB2 2.400 . 3.000 2.833 2.449 3.025 0.025 10 0 "[ . 1 . 2]" 1
193 1 17 HIS HA 1 17 HIS HB3 2.400 . 3.000 2.459 2.392 2.577 . 0 0 "[ . 1 . 2]" 1
194 1 17 HIS HA 1 17 HIS HD1 3.400 . 5.000 4.191 2.867 4.407 . 0 0 "[ . 1 . 2]" 1
195 1 17 HIS HB2 1 17 HIS HD1 2.750 . 3.700 3.018 2.487 3.791 0.091 20 0 "[ . 1 . 2]" 1
196 1 17 HIS HB3 1 17 HIS HD1 3.400 . 5.000 3.241 2.520 3.814 . 0 0 "[ . 1 . 2]" 1
197 1 17 HIS HD1 1 21 ILE MD 3.400 . 5.000 4.144 3.427 4.764 . 0 0 "[ . 1 . 2]" 1
198 1 18 SER H 1 18 SER HA 2.750 . 3.700 2.793 2.269 2.945 . 0 0 "[ . 1 . 2]" 1
199 1 18 SER H 1 18 SER HB2 3.400 . 5.000 3.068 2.468 3.908 . 0 0 "[ . 1 . 2]" 1
200 1 18 SER HA 1 18 SER HB2 2.750 . 3.700 2.658 2.446 3.029 . 0 0 "[ . 1 . 2]" 1
201 1 18 SER HA 1 18 SER HB3 2.750 . 3.700 2.717 2.436 3.030 . 0 0 "[ . 1 . 2]" 1
202 1 19 THR H 1 19 THR HA 2.750 . 3.700 2.806 2.275 2.945 . 0 0 "[ . 1 . 2]" 1
203 1 19 THR H 1 19 THR MG 3.400 . 5.000 2.945 2.152 4.032 . 0 0 "[ . 1 . 2]" 1
204 1 19 THR HA 1 19 THR MG 2.400 . 3.000 2.358 2.320 2.404 . 0 0 "[ . 1 . 2]" 1
205 1 19 THR HA 1 20 SER H 2.750 . 3.700 2.596 2.138 3.571 . 0 0 "[ . 1 . 2]" 1
206 1 19 THR HA 1 21 ILE MG 3.400 . 5.000 4.663 3.872 4.779 . 0 0 "[ . 1 . 2]" 1
207 1 19 THR HB 1 19 THR MG 2.400 . 3.000 2.133 2.131 2.135 . 0 0 "[ . 1 . 2]" 1
208 1 19 THR MG 1 20 SER H 3.400 . 5.000 3.583 2.062 4.241 . 0 0 "[ . 1 . 2]" 1
209 1 20 SER H 1 20 SER HA 2.750 . 3.700 2.696 2.269 2.902 . 0 0 "[ . 1 . 2]" 1
210 1 20 SER H 1 20 SER HB2 2.750 . 3.700 3.092 2.469 3.629 . 0 0 "[ . 1 . 2]" 1
211 1 20 SER HA 1 21 ILE H 2.400 . 3.000 2.774 2.157 3.194 0.194 12 0 "[ . 1 . 2]" 1
212 1 20 SER HA 1 21 ILE QG 3.400 . 5.000 4.104 3.341 4.801 . 0 0 "[ . 1 . 2]" 1
213 1 20 SER HA 1 21 ILE MG 3.400 . 5.000 4.030 3.278 4.691 . 0 0 "[ . 1 . 2]" 1
214 1 20 SER HB2 1 21 ILE H 2.750 . 3.700 3.562 2.245 4.457 0.757 5 5 "[* + * * - . 2]" 1
215 1 20 SER HB2 1 21 ILE QG 3.400 . 5.000 5.043 4.161 5.704 0.704 1 6 "[+ ** * *. -]" 1
216 1 20 SER HB2 1 21 ILE MG 3.400 . 5.000 4.334 2.671 5.207 0.207 12 0 "[ . 1 . 2]" 1
217 1 21 ILE H 1 21 ILE HB 2.750 . 3.700 3.797 3.688 3.881 0.181 18 0 "[ . 1 . 2]" 1
218 1 21 ILE H 1 21 ILE QG 3.400 . 3.700 2.373 1.770 3.575 0.030 10 0 "[ . 1 . 2]" 1
219 1 21 ILE H 1 21 ILE MG 3.400 . 5.000 2.795 2.262 3.213 . 0 0 "[ . 1 . 2]" 1
220 1 21 ILE H 1 22 GLY H 3.400 . 5.000 3.785 2.021 4.635 . 0 0 "[ . 1 . 2]" 1
221 1 21 ILE HA 1 21 ILE HB 2.750 . 3.700 2.448 2.319 2.526 . 0 0 "[ . 1 . 2]" 1
222 1 21 ILE HA 1 21 ILE QG 3.400 . 5.000 3.314 3.289 3.404 . 0 0 "[ . 1 . 2]" 1
223 1 21 ILE HA 1 21 ILE MG 2.750 . 3.700 2.356 2.278 2.540 . 0 0 "[ . 1 . 2]" 1
224 1 21 ILE HA 1 22 GLY H 2.400 . 3.000 2.755 2.380 3.062 0.062 8 0 "[ . 1 . 2]" 1
225 1 21 ILE HB 1 21 ILE MG 2.400 . 3.000 2.127 2.122 2.129 . 0 0 "[ . 1 . 2]" 1
226 1 21 ILE QG 1 22 GLY QA 3.400 . 5.000 3.443 2.728 4.416 . 0 0 "[ . 1 . 2]" 1
227 1 21 ILE MG 1 22 GLY H 3.400 . 5.000 3.760 3.421 4.314 . 0 0 "[ . 1 . 2]" 1
228 1 22 GLY H 1 22 GLY QA 2.400 . 3.000 2.369 2.207 2.500 . 0 0 "[ . 1 . 2]" 1
229 1 22 GLY H 1 23 LYS H 3.400 . 5.000 3.879 2.539 4.618 . 0 0 "[ . 1 . 2]" 1
230 1 22 GLY QA 1 23 LYS H 2.400 . 3.000 2.262 2.109 2.523 . 0 0 "[ . 1 . 2]" 1
231 1 22 GLY QA 1 23 LYS HD3 3.400 . 5.000 3.957 2.606 5.806 0.806 12 2 "[ . 1 + . - 2]" 1
232 1 23 LYS H 1 23 LYS HA 2.400 . 3.000 2.849 2.272 2.944 . 0 0 "[ . 1 . 2]" 1
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