NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
609161 |
5kk9   |
30123 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5kk9
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 177
_Distance_constraint_stats_list.Viol_count 687
_Distance_constraint_stats_list.Viol_total 1649.427
_Distance_constraint_stats_list.Viol_max 0.884
_Distance_constraint_stats_list.Viol_rms 0.0712
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0233
_Distance_constraint_stats_list.Viol_average_violations_only 0.1200
_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 1.090 0.103 6 0 "[ . 1 . 2]"
1 3 ASN 6.200 0.435 6 0 "[ . 1 . 2]"
1 4 TRP 29.669 0.884 9 3 "[ * . -+1 . 2]"
1 5 THR 8.292 0.408 11 0 "[ . 1 . 2]"
1 6 GLY 6.657 0.435 6 0 "[ . 1 . 2]"
1 7 LEU 23.247 0.884 9 3 "[ * . -+1 . 2]"
1 8 TYR 17.324 0.336 8 0 "[ . 1 . 2]"
1 9 THR 5.370 0.283 7 0 "[ . 1 . 2]"
1 10 LEU 8.210 0.508 13 2 "[ - . 1 + . 2]"
1 11 LEU 16.619 0.508 13 2 "[ - . 1 + . 2]"
1 12 SER 0.746 0.072 7 0 "[ . 1 . 2]"
1 13 ARG 5.580 0.305 18 0 "[ . 1 . 2]"
1 14 VAL 11.687 0.642 18 2 "[ . 1 - . + 2]"
1 15 ASN 4.363 0.304 14 0 "[ . 1 . 2]"
1 16 ARG 1.435 0.218 15 0 "[ . 1 . 2]"
1 17 HIS 0.103 0.028 10 0 "[ . 1 . 2]"
1 18 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 THR 0.352 0.343 6 0 "[ . 1 . 2]"
1 20 ALA 0.045 0.026 6 0 "[ . 1 . 2]"
1 21 ILE 0.171 0.079 2 0 "[ . 1 . 2]"
1 22 GLY 0.126 0.079 2 0 "[ . 1 . 2]"
1 23 ARG 0.000 0.000 . 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 2 MET HA 1 2 MET QB 2.400 . 3.000 2.337 2.174 2.436 . 0 0 "[ . 1 . 2]" 1
2 1 2 MET HA 1 2 MET QG 3.400 . 5.000 2.807 2.408 3.503 . 0 0 "[ . 1 . 2]" 1
3 1 2 MET HA 1 3 ASN H 2.400 . 3.000 2.222 2.138 3.014 0.014 8 0 "[ . 1 . 2]" 1
4 1 2 MET QB 1 3 ASN H 3.400 . 5.000 3.547 2.728 3.961 . 0 0 "[ . 1 . 2]" 1
5 1 2 MET QB 1 4 TRP HD1 3.400 . 5.000 2.557 1.893 3.380 . 0 0 "[ . 1 . 2]" 1
6 1 2 MET QB 1 4 TRP HZ2 3.400 . 5.000 4.789 4.091 5.099 0.099 15 0 "[ . 1 . 2]" 1
7 1 2 MET QG 1 4 TRP HZ2 3.400 . 5.000 4.983 4.630 5.103 0.103 6 0 "[ . 1 . 2]" 1
8 1 3 ASN H 1 3 ASN QB 3.400 . 5.000 2.455 2.267 2.724 . 0 0 "[ . 1 . 2]" 1
9 1 3 ASN HA 1 3 ASN QB 2.400 . 3.000 2.359 2.176 2.462 . 0 0 "[ . 1 . 2]" 1
10 1 3 ASN QB 1 3 ASN QD 2.750 . 3.700 2.493 2.242 2.722 . 0 0 "[ . 1 . 2]" 1
11 1 3 ASN QB 1 4 TRP H 2.750 . 3.700 3.523 3.072 3.791 0.091 5 0 "[ . 1 . 2]" 1
12 1 3 ASN QD 1 6 GLY QA 3.400 . 5.000 5.296 5.159 5.435 0.435 6 0 "[ . 1 . 2]" 1
13 1 4 TRP H 1 4 TRP HA 2.400 . 3.000 2.759 2.656 2.860 . 0 0 "[ . 1 . 2]" 1
14 1 4 TRP H 1 4 TRP QB 2.750 . 3.700 2.782 2.498 3.390 . 0 0 "[ . 1 . 2]" 1
15 1 4 TRP H 1 4 TRP HD1 2.750 . 3.700 2.597 2.167 3.637 . 0 0 "[ . 1 . 2]" 1
16 1 4 TRP H 1 4 TRP HE3 3.400 . 5.000 5.090 4.843 5.251 0.251 13 0 "[ . 1 . 2]" 1
17 1 4 TRP H 1 5 THR H 2.750 . 3.700 2.788 1.740 3.348 0.060 12 0 "[ . 1 . 2]" 1
18 1 4 TRP HA 1 4 TRP HD1 2.750 . 4.200 4.287 4.187 4.400 0.200 7 0 "[ . 1 . 2]" 1
19 1 4 TRP HA 1 4 TRP HE3 2.750 . 4.200 4.370 4.212 4.514 0.314 6 0 "[ . 1 . 2]" 1
20 1 4 TRP HA 1 5 THR H 2.750 . 3.700 3.489 3.316 3.551 . 0 0 "[ . 1 . 2]" 1
21 1 4 TRP HA 1 7 LEU H 3.400 . 5.000 4.913 4.307 5.182 0.182 13 0 "[ . 1 . 2]" 1
22 1 4 TRP HA 1 7 LEU QB 3.400 . 5.000 4.539 3.462 5.005 0.005 15 0 "[ . 1 . 2]" 1
23 1 4 TRP HA 1 7 LEU MD2 3.400 . 5.000 3.954 3.508 4.997 . 0 0 "[ . 1 . 2]" 1
24 1 4 TRP QB 1 4 TRP HD1 2.750 . 3.000 2.650 2.576 2.713 . 0 0 "[ . 1 . 2]" 1
25 1 4 TRP QB 1 4 TRP HE3 2.750 . 3.700 2.461 2.376 2.582 . 0 0 "[ . 1 . 2]" 1
26 1 4 TRP QB 1 5 THR H 3.400 . 5.000 3.181 2.804 3.764 . 0 0 "[ . 1 . 2]" 1
27 1 4 TRP QB 1 7 LEU MD2 3.400 . 5.000 2.089 1.778 3.378 0.022 7 0 "[ . 1 . 2]" 1
28 1 4 TRP QB 1 8 TYR HD1 3.400 . 5.000 5.142 4.983 5.336 0.336 8 0 "[ . 1 . 2]" 1
29 1 4 TRP HD1 1 5 THR H 3.400 . 5.000 3.821 3.613 4.310 . 0 0 "[ . 1 . 2]" 1
30 1 4 TRP HD1 1 5 THR HA 3.400 . 5.500 5.858 5.816 5.908 0.408 11 0 "[ . 1 . 2]" 1
31 1 4 TRP HD1 1 7 LEU MD2 3.400 . 5.000 4.511 4.133 5.884 0.884 9 3 "[ * . -+1 . 2]" 1
32 1 4 TRP HE3 1 5 THR HA 3.400 . 5.000 2.923 2.801 3.184 . 0 0 "[ . 1 . 2]" 1
33 1 4 TRP HE3 1 5 THR HG1 3.400 . 5.000 4.642 4.404 5.023 0.023 4 0 "[ . 1 . 2]" 1
34 1 4 TRP HE3 1 7 LEU QB 3.400 . 5.000 3.668 2.805 3.879 . 0 0 "[ . 1 . 2]" 1
35 1 4 TRP HE3 1 7 LEU MD1 2.750 . 3.700 2.519 2.137 2.788 . 0 0 "[ . 1 . 2]" 1
36 1 4 TRP HE3 1 7 LEU MD2 3.400 . 5.000 2.452 1.779 2.716 0.021 2 0 "[ . 1 . 2]" 1
37 1 4 TRP HH2 1 7 LEU MD1 3.400 . 5.000 4.172 3.989 4.993 . 0 0 "[ . 1 . 2]" 1
38 1 4 TRP HH2 1 7 LEU MD2 3.400 . 5.000 4.876 4.018 5.048 0.048 10 0 "[ . 1 . 2]" 1
39 1 4 TRP HZ2 1 7 LEU MD1 3.400 . 5.000 5.135 5.087 5.248 0.248 9 0 "[ . 1 . 2]" 1
40 1 4 TRP HZ2 1 7 LEU MD2 3.400 . 5.000 5.151 5.066 5.335 0.335 7 0 "[ . 1 . 2]" 1
41 1 4 TRP HZ3 1 5 THR HA 2.750 . 3.700 3.346 3.205 3.736 0.036 7 0 "[ . 1 . 2]" 1
42 1 4 TRP HZ3 1 5 THR HG1 3.400 . 5.000 4.938 4.604 5.038 0.038 5 0 "[ . 1 . 2]" 1
43 1 4 TRP HZ3 1 7 LEU MD1 2.750 . 3.700 2.724 2.284 3.757 0.057 9 0 "[ . 1 . 2]" 1
44 1 4 TRP HZ3 1 7 LEU MD2 3.400 . 5.000 3.693 2.276 4.041 . 0 0 "[ . 1 . 2]" 1
45 1 5 THR H 1 5 THR HA 2.400 . 3.000 2.463 2.288 2.738 . 0 0 "[ . 1 . 2]" 1
46 1 5 THR H 1 5 THR HG1 2.750 . 3.700 2.575 2.140 4.001 0.301 6 0 "[ . 1 . 2]" 1
47 1 5 THR H 1 6 GLY H 3.400 . 5.000 3.528 3.030 4.096 . 0 0 "[ . 1 . 2]" 1
48 1 5 THR HA 1 5 THR HG1 2.400 . 3.000 2.385 2.128 2.510 . 0 0 "[ . 1 . 2]" 1
49 1 5 THR HA 1 6 GLY H 2.750 . 3.700 2.577 2.227 2.913 . 0 0 "[ . 1 . 2]" 1
50 1 5 THR HB 1 8 TYR QE 3.400 . 5.000 4.705 4.480 5.038 0.038 9 0 "[ . 1 . 2]" 1
51 1 5 THR HG1 1 6 GLY H 3.400 . 5.000 4.681 4.555 4.796 . 0 0 "[ . 1 . 2]" 1
52 1 6 GLY H 1 6 GLY QA 2.400 . 3.000 2.477 2.410 2.498 . 0 0 "[ . 1 . 2]" 1
53 1 6 GLY H 1 7 LEU H 2.750 . 3.700 1.818 1.670 2.062 0.130 11 0 "[ . 1 . 2]" 1
54 1 6 GLY QA 1 7 LEU H 2.400 . 3.000 2.864 2.808 2.931 . 0 0 "[ . 1 . 2]" 1
55 1 7 LEU H 1 7 LEU HA 2.400 . 3.000 2.917 2.810 2.950 . 0 0 "[ . 1 . 2]" 1
56 1 7 LEU H 1 7 LEU QB 2.400 . 3.000 2.834 2.280 3.010 0.010 6 0 "[ . 1 . 2]" 1
57 1 7 LEU H 1 7 LEU MD1 3.400 . 5.000 2.835 2.528 3.628 . 0 0 "[ . 1 . 2]" 1
58 1 7 LEU H 1 7 LEU MD2 3.400 . 5.000 3.242 1.781 3.649 0.019 9 0 "[ . 1 . 2]" 1
59 1 7 LEU H 1 8 TYR H 2.400 . 3.000 2.596 2.298 3.025 0.025 15 0 "[ . 1 . 2]" 1
60 1 7 LEU H 1 14 VAL QG 3.400 . 5.000 4.201 3.442 4.970 . 0 0 "[ . 1 . 2]" 1
61 1 7 LEU HA 1 7 LEU QB 2.400 . 3.000 2.151 2.135 2.167 . 0 0 "[ . 1 . 2]" 1
62 1 7 LEU HA 1 7 LEU MD1 2.750 . 3.700 3.686 3.560 4.147 0.447 9 0 "[ . 1 . 2]" 1
63 1 7 LEU HA 1 8 TYR H 2.400 . 3.000 3.043 2.960 3.125 0.125 3 0 "[ . 1 . 2]" 1
64 1 7 LEU QB 1 8 TYR H 2.750 . 3.700 3.930 3.909 3.950 0.250 8 0 "[ . 1 . 2]" 1
65 1 7 LEU QB 1 11 LEU H 3.400 . 5.000 5.080 4.640 5.329 0.329 16 0 "[ . 1 . 2]" 1
66 1 7 LEU MD1 1 8 TYR H 3.400 . 5.000 3.378 2.854 5.013 0.013 8 0 "[ . 1 . 2]" 1
67 1 7 LEU MD1 1 8 TYR QE 3.400 . 5.000 3.950 3.526 5.052 0.052 8 0 "[ . 1 . 2]" 1
68 1 7 LEU MD2 1 8 TYR H 3.400 . 5.000 4.758 2.775 5.200 0.200 4 0 "[ . 1 . 2]" 1
69 1 7 LEU MD2 1 8 TYR QE 3.400 . 5.000 4.679 3.026 5.055 0.055 6 0 "[ . 1 . 2]" 1
70 1 7 LEU HG 1 8 TYR HD1 3.400 . 5.000 3.104 2.666 4.081 . 0 0 "[ . 1 . 2]" 1
71 1 8 TYR H 1 8 TYR HA 2.750 . 3.700 2.917 2.898 2.929 . 0 0 "[ . 1 . 2]" 1
72 1 8 TYR H 1 8 TYR QB 2.400 . 3.000 3.113 3.075 3.150 0.150 20 0 "[ . 1 . 2]" 1
73 1 8 TYR H 1 8 TYR HD1 2.750 . 3.700 1.828 1.731 1.915 0.069 13 0 "[ . 1 . 2]" 1
74 1 8 TYR H 1 9 THR H 2.750 . 3.700 1.973 1.789 2.264 0.011 10 0 "[ . 1 . 2]" 1
75 1 8 TYR H 1 9 THR HG1 3.400 . 5.000 4.202 4.083 4.425 . 0 0 "[ . 1 . 2]" 1
76 1 8 TYR H 1 11 LEU QD 3.400 . 5.000 2.414 2.331 2.511 . 0 0 "[ . 1 . 2]" 1
77 1 8 TYR HA 1 8 TYR HD1 2.750 . 3.700 3.649 3.604 3.686 . 0 0 "[ . 1 . 2]" 1
78 1 8 TYR HA 1 8 TYR QE 3.400 . 5.500 5.521 5.503 5.534 0.034 9 0 "[ . 1 . 2]" 1
79 1 8 TYR HA 1 9 THR H 2.750 . 3.700 3.527 3.457 3.578 . 0 0 "[ . 1 . 2]" 1
80 1 8 TYR HA 1 11 LEU H 3.400 . 5.000 5.024 4.714 5.179 0.179 3 0 "[ . 1 . 2]" 1
81 1 8 TYR HA 1 11 LEU HG 3.400 . 5.000 4.542 3.915 5.125 0.125 15 0 "[ . 1 . 2]" 1
82 1 8 TYR QB 1 8 TYR HD1 2.400 . 3.000 2.669 2.629 2.710 . 0 0 "[ . 1 . 2]" 1
83 1 8 TYR QB 1 9 THR H 3.400 . 3.700 3.347 3.065 3.610 . 0 0 "[ . 1 . 2]" 1
84 1 8 TYR QB 1 9 THR HA 3.400 . 5.000 4.476 4.257 4.650 . 0 0 "[ . 1 . 2]" 1
85 1 8 TYR HD1 1 9 THR H 3.400 . 5.000 3.146 2.757 3.387 . 0 0 "[ . 1 . 2]" 1
86 1 8 TYR HD1 1 9 THR HG1 3.400 . 5.000 4.962 4.520 5.093 0.093 10 0 "[ . 1 . 2]" 1
87 1 8 TYR QE 1 9 THR HG1 3.400 . 5.000 3.884 3.409 4.334 . 0 0 "[ . 1 . 2]" 1
88 1 8 TYR QE 1 10 LEU QB 3.400 . 5.000 4.666 4.035 5.072 0.072 3 0 "[ . 1 . 2]" 1
89 1 8 TYR QE 1 11 LEU QD 3.400 . 5.000 5.069 4.987 5.152 0.152 7 0 "[ . 1 . 2]" 1
90 1 9 THR H 1 9 THR HA 2.400 . 3.000 2.935 2.918 2.952 . 0 0 "[ . 1 . 2]" 1
91 1 9 THR H 1 9 THR HG1 2.750 . 3.700 2.494 2.282 2.764 . 0 0 "[ . 1 . 2]" 1
92 1 9 THR H 1 10 LEU H 2.750 . 3.700 2.080 1.776 2.607 0.024 14 0 "[ . 1 . 2]" 1
93 1 9 THR HA 1 10 LEU H 2.400 . 3.000 3.129 3.018 3.283 0.283 7 0 "[ . 1 . 2]" 1
94 1 9 THR HB 1 9 THR HG1 2.400 . 3.000 2.507 2.400 2.627 . 0 0 "[ . 1 . 2]" 1
95 1 9 THR HB 1 10 LEU QD 3.400 . 5.000 3.768 2.716 3.993 . 0 0 "[ . 1 . 2]" 1
96 1 9 THR HG1 1 10 LEU H 2.750 . 3.700 3.243 2.864 3.610 . 0 0 "[ . 1 . 2]" 1
97 1 9 THR HG1 1 11 LEU H 3.400 . 5.000 4.958 4.673 5.071 0.071 19 0 "[ . 1 . 2]" 1
98 1 9 THR HG1 1 13 ARG QD 3.400 . 5.000 5.091 5.023 5.184 0.184 10 0 "[ . 1 . 2]" 1
99 1 10 LEU H 1 10 LEU QB 2.400 . 3.000 2.721 2.497 2.793 . 0 0 "[ . 1 . 2]" 1
100 1 10 LEU H 1 10 LEU QD 3.400 . 5.000 3.566 2.725 3.787 . 0 0 "[ . 1 . 2]" 1
101 1 10 LEU HA 1 10 LEU QB 2.400 . 3.000 2.387 2.342 2.520 . 0 0 "[ . 1 . 2]" 1
102 1 10 LEU HA 1 10 LEU QD 2.400 . 3.000 2.014 1.846 2.097 . 0 0 "[ . 1 . 2]" 1
103 1 10 LEU HA 1 11 LEU H 2.400 . 3.000 3.270 3.013 3.508 0.508 13 2 "[ - . 1 + . 2]" 1
104 1 10 LEU QB 1 10 LEU QD 2.400 . 3.000 1.949 1.924 2.056 . 0 0 "[ . 1 . 2]" 1
105 1 10 LEU QB 1 14 VAL H 3.400 . 5.000 4.086 2.927 5.077 0.077 17 0 "[ . 1 . 2]" 1
106 1 11 LEU H 1 11 LEU QB 2.750 . 3.700 2.959 2.537 3.416 . 0 0 "[ . 1 . 2]" 1
107 1 11 LEU H 1 11 LEU QD 2.750 . 3.700 1.765 1.637 2.086 0.163 8 0 "[ . 1 . 2]" 1
108 1 11 LEU H 1 11 LEU HG 2.400 . 3.000 2.854 1.879 3.184 0.184 19 0 "[ . 1 . 2]" 1
109 1 11 LEU HA 1 11 LEU QB 2.400 . 3.000 2.298 2.141 2.379 . 0 0 "[ . 1 . 2]" 1
110 1 11 LEU HA 1 11 LEU QD 2.400 . 4.000 2.724 2.174 3.149 . 0 0 "[ . 1 . 2]" 1
111 1 11 LEU HA 1 12 SER H 2.400 . 3.500 3.420 2.232 3.572 0.072 7 0 "[ . 1 . 2]" 1
112 1 11 LEU HA 1 14 VAL H 3.400 . 5.000 4.106 3.589 4.453 . 0 0 "[ . 1 . 2]" 1
113 1 11 LEU QB 1 12 SER H 3.400 . 5.000 2.258 1.786 3.625 0.014 5 0 "[ . 1 . 2]" 1
114 1 11 LEU QB 1 14 VAL H 3.400 . 5.000 5.006 4.843 5.143 0.143 10 0 "[ . 1 . 2]" 1
115 1 11 LEU QD 1 12 SER H 3.400 . 5.000 3.483 2.999 4.250 . 0 0 "[ . 1 . 2]" 1
116 1 11 LEU QD 1 13 ARG QB 3.400 . 5.000 4.935 4.428 5.124 0.124 20 0 "[ . 1 . 2]" 1
117 1 12 SER H 1 12 SER HA 2.400 . 3.000 2.843 2.280 2.946 . 0 0 "[ . 1 . 2]" 1
118 1 12 SER H 1 12 SER QB 2.400 . 3.000 2.477 2.266 2.975 . 0 0 "[ . 1 . 2]" 1
119 1 12 SER QB 1 13 ARG H 3.400 . 5.000 3.606 3.209 3.937 . 0 0 "[ . 1 . 2]" 1
120 1 13 ARG H 1 13 ARG QB 3.400 . 5.000 2.498 2.270 2.677 . 0 0 "[ . 1 . 2]" 1
121 1 13 ARG H 1 14 VAL H 2.750 . 3.700 2.217 1.708 2.510 0.092 10 0 "[ . 1 . 2]" 1
122 1 13 ARG HA 1 13 ARG QB 2.400 . 3.000 2.363 2.309 2.421 . 0 0 "[ . 1 . 2]" 1
123 1 13 ARG HA 1 13 ARG QD 3.400 . 5.000 4.129 4.009 4.300 . 0 0 "[ . 1 . 2]" 1
124 1 13 ARG HA 1 13 ARG QG 2.750 . 3.700 2.491 2.386 2.646 . 0 0 "[ . 1 . 2]" 1
125 1 13 ARG HA 1 14 VAL H 2.400 . 3.000 3.166 3.084 3.305 0.305 18 0 "[ . 1 . 2]" 1
126 1 13 ARG HA 1 14 VAL QG 3.400 . 5.000 4.322 4.018 4.628 . 0 0 "[ . 1 . 2]" 1
127 1 13 ARG QB 1 14 VAL H 3.400 . 5.000 3.492 3.280 3.631 . 0 0 "[ . 1 . 2]" 1
128 1 14 VAL H 1 14 VAL HA 2.400 . 3.000 2.909 2.803 2.943 . 0 0 "[ . 1 . 2]" 1
129 1 14 VAL H 1 14 VAL HB 2.400 . 3.000 2.891 2.610 3.642 0.642 18 2 "[ . 1 - . + 2]" 1
130 1 14 VAL H 1 14 VAL QG 2.750 . 3.000 2.251 1.708 2.965 0.092 12 0 "[ . 1 . 2]" 1
131 1 14 VAL H 1 15 ASN H 2.750 . 3.700 3.358 2.004 3.926 0.226 17 0 "[ . 1 . 2]" 1
132 1 14 VAL HA 1 14 VAL HB 2.400 . 3.000 2.792 2.362 3.023 0.023 4 0 "[ . 1 . 2]" 1
133 1 14 VAL HA 1 14 VAL QG 2.400 . 3.000 2.179 2.082 2.373 . 0 0 "[ . 1 . 2]" 1
134 1 14 VAL HA 1 15 ASN H 2.400 . 3.000 2.738 2.181 3.304 0.304 14 0 "[ . 1 . 2]" 1
135 1 14 VAL HB 1 15 ASN H 3.400 . 5.000 3.754 1.658 4.482 0.142 18 0 "[ . 1 . 2]" 1
136 1 14 VAL HB 1 16 ARG HA 3.400 . 5.000 5.021 4.559 5.218 0.218 15 0 "[ . 1 . 2]" 1
137 1 14 VAL QG 1 15 ASN H 3.400 . 5.000 2.927 1.769 3.612 0.031 19 0 "[ . 1 . 2]" 1
138 1 14 VAL QG 1 15 ASN HA 3.400 . 5.000 4.120 3.372 4.802 . 0 0 "[ . 1 . 2]" 1
139 1 14 VAL QG 1 15 ASN QD 3.400 . 5.000 3.650 2.350 4.347 . 0 0 "[ . 1 . 2]" 1
140 1 15 ASN H 1 15 ASN HA 2.750 . 3.700 2.594 2.260 2.942 . 0 0 "[ . 1 . 2]" 1
141 1 15 ASN H 1 15 ASN QB 2.750 . 3.700 2.871 2.403 3.338 . 0 0 "[ . 1 . 2]" 1
142 1 15 ASN HA 1 15 ASN QB 2.400 . 3.000 2.326 2.167 2.417 . 0 0 "[ . 1 . 2]" 1
143 1 15 ASN HA 1 15 ASN QD 3.400 . 5.000 3.052 1.801 3.765 . 0 0 "[ . 1 . 2]" 1
144 1 16 ARG H 1 16 ARG QB 3.400 . 5.000 2.772 2.237 3.375 . 0 0 "[ . 1 . 2]" 1
145 1 16 ARG H 1 16 ARG QG 3.400 . 5.000 3.196 2.035 4.493 . 0 0 "[ . 1 . 2]" 1
146 1 16 ARG HA 1 16 ARG QB 2.400 . 3.000 2.325 2.176 2.372 . 0 0 "[ . 1 . 2]" 1
147 1 16 ARG HA 1 16 ARG QD 3.400 . 5.000 3.759 2.036 4.540 . 0 0 "[ . 1 . 2]" 1
148 1 16 ARG QG 1 17 HIS HD1 3.400 . 5.000 4.454 2.277 5.028 0.028 10 0 "[ . 1 . 2]" 1
149 1 17 HIS H 1 17 HIS HA 2.750 . 3.700 2.748 2.271 2.946 . 0 0 "[ . 1 . 2]" 1
150 1 17 HIS HA 1 17 HIS HD1 3.400 . 5.000 4.173 2.747 4.371 . 0 0 "[ . 1 . 2]" 1
151 1 17 HIS HA 1 18 SER H 2.750 . 3.700 2.623 2.143 3.559 . 0 0 "[ . 1 . 2]" 1
152 1 18 SER H 1 18 SER HA 2.400 . 3.000 2.770 2.270 2.947 . 0 0 "[ . 1 . 2]" 1
153 1 18 SER H 1 18 SER QB 3.400 . 5.000 2.678 2.261 3.345 . 0 0 "[ . 1 . 2]" 1
154 1 19 THR H 1 19 THR HG1 3.400 . 5.000 3.661 2.087 4.452 . 0 0 "[ . 1 . 2]" 1
155 1 19 THR HA 1 19 THR HG1 2.400 . 3.000 2.595 2.309 3.343 0.343 6 0 "[ . 1 . 2]" 1
156 1 19 THR HB 1 19 THR HG1 2.400 . 3.000 2.695 2.292 2.854 . 0 0 "[ . 1 . 2]" 1
157 1 20 ALA H 1 20 ALA HA 2.400 . 3.000 2.723 2.272 2.947 . 0 0 "[ . 1 . 2]" 1
158 1 20 ALA H 1 20 ALA MB 2.750 . 3.700 2.589 2.236 2.886 . 0 0 "[ . 1 . 2]" 1
159 1 20 ALA H 1 21 ILE H 3.400 . 5.000 4.150 2.684 4.637 . 0 0 "[ . 1 . 2]" 1
160 1 20 ALA HA 1 20 ALA MB 2.400 . 3.000 2.128 2.127 2.129 . 0 0 "[ . 1 . 2]" 1
161 1 20 ALA HA 1 21 ILE H 2.400 . 3.000 2.383 2.140 3.026 0.026 6 0 "[ . 1 . 2]" 1
162 1 20 ALA MB 1 21 ILE H 3.400 . 5.000 2.848 1.943 3.564 . 0 0 "[ . 1 . 2]" 1
163 1 21 ILE H 1 21 ILE HA 2.400 . 3.000 2.880 2.273 2.948 . 0 0 "[ . 1 . 2]" 1
164 1 21 ILE H 1 21 ILE HB 2.750 . 3.700 2.963 2.475 3.658 . 0 0 "[ . 1 . 2]" 1
165 1 21 ILE H 1 21 ILE QG 3.400 . 5.000 3.061 1.927 4.192 . 0 0 "[ . 1 . 2]" 1
166 1 21 ILE H 1 21 ILE MG 3.400 . 5.000 2.927 1.892 4.031 . 0 0 "[ . 1 . 2]" 1
167 1 21 ILE H 1 22 GLY H 3.400 . 5.000 4.234 2.017 4.630 . 0 0 "[ . 1 . 2]" 1
168 1 21 ILE HA 1 21 ILE HB 2.750 . 3.700 2.711 2.434 3.022 . 0 0 "[ . 1 . 2]" 1
169 1 21 ILE HA 1 21 ILE MG 2.750 . 3.700 2.696 2.307 3.204 . 0 0 "[ . 1 . 2]" 1
170 1 21 ILE HA 1 22 GLY H 2.400 . 3.000 2.283 2.143 3.079 0.079 2 0 "[ . 1 . 2]" 1
171 1 21 ILE HB 1 22 GLY H 3.400 . 5.000 4.010 2.499 4.435 . 0 0 "[ . 1 . 2]" 1
172 1 21 ILE MG 1 22 GLY H 3.400 . 5.000 3.322 2.473 4.313 . 0 0 "[ . 1 . 2]" 1
173 1 22 GLY H 1 22 GLY QA 2.400 . 3.000 2.325 2.197 2.487 . 0 0 "[ . 1 . 2]" 1
174 1 22 GLY H 1 23 ARG H 3.400 . 5.000 3.726 1.903 4.571 . 0 0 "[ . 1 . 2]" 1
175 1 22 GLY QA 1 23 ARG H 2.400 . 3.000 2.280 2.110 2.855 . 0 0 "[ . 1 . 2]" 1
176 1 23 ARG H 1 23 ARG HA 2.400 . 3.000 2.871 2.273 2.941 . 0 0 "[ . 1 . 2]" 1
177 1 23 ARG H 1 23 ARG QB 3.400 . 5.000 2.620 2.261 3.234 . 0 0 "[ . 1 . 2]" 1
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