NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
644969 |
6obw   |
30593 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6obw
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 167
_Distance_constraint_stats_list.Viol_count 862
_Distance_constraint_stats_list.Viol_total 2928.842
_Distance_constraint_stats_list.Viol_max 0.620
_Distance_constraint_stats_list.Viol_rms 0.1014
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0438
_Distance_constraint_stats_list.Viol_average_violations_only 0.1699
_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 0.677 0.110 9 0 "[ . 1 . 2]"
1 3 ARG 19.863 0.448 6 0 "[ . 1 . 2]"
1 4 LEU 18.744 0.496 6 0 "[ . 1 . 2]"
1 5 SER 0.335 0.075 14 0 "[ . 1 . 2]"
1 6 LYS 49.057 0.620 9 9 "[ * . * +** *.* - *]"
1 7 PHE 34.333 0.620 9 9 "[ * . * +** *.* - *]"
1 8 PHE 24.019 0.541 3 11 "[**+** *-* * * *]"
1 9 ARG 20.300 0.400 1 0 "[ . 1 . 2]"
1 11 PHE 10.116 0.430 12 0 "[ . 1 . 2]"
1 12 ILE 18.223 0.359 19 0 "[ . 1 . 2]"
1 13 LEU 17.589 0.287 3 0 "[ . 1 . 2]"
1 14 GLN 12.473 0.429 4 0 "[ . 1 . 2]"
1 15 ARG 12.460 0.429 4 0 "[ . 1 . 2]"
1 16 LYS 4.365 0.201 12 0 "[ . 1 . 2]"
1 17 LYS 2.661 0.188 11 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 2.900 . 3.900 2.420 2.226 2.479 . 0 0 "[ . 1 . 2]" 1
2 1 2 MET HA 1 2 MET QG 3.100 . 4.200 2.572 2.348 3.360 . 0 0 "[ . 1 . 2]" 1
3 1 2 MET HA 1 3 ARG H 3.100 . 4.200 2.371 2.219 3.602 . 0 0 "[ . 1 . 2]" 1
4 1 2 MET QB 1 3 ARG H 3.300 2.100 4.500 3.049 2.603 4.016 . 0 0 "[ . 1 . 2]" 1
5 1 2 MET QB 1 4 LEU H 3.600 2.300 4.900 2.506 2.236 3.878 0.064 16 0 "[ . 1 . 2]" 1
6 1 2 MET QB 1 4 LEU QD 3.600 2.400 4.900 4.089 3.382 5.010 0.110 9 0 "[ . 1 . 2]" 1
7 1 2 MET QB 1 5 SER H 2.800 . 3.800 3.178 2.905 3.814 0.014 11 0 "[ . 1 . 2]" 1
8 1 3 ARG H 1 3 ARG QB . 2.700 3.500 2.412 2.351 3.102 0.349 8 0 "[ . 1 . 2]" 1
9 1 3 ARG H 1 3 ARG QG 3.500 2.300 4.700 4.049 4.034 4.094 . 0 0 "[ . 1 . 2]" 1
10 1 3 ARG H 1 4 LEU H 3.700 2.400 5.000 2.398 2.263 2.622 0.137 6 0 "[ . 1 . 2]" 1
11 1 3 ARG HA 1 3 ARG QB 2.800 . 3.800 2.446 2.416 2.491 . 0 0 "[ . 1 . 2]" 1
12 1 3 ARG HA 1 3 ARG QD 3.500 2.300 4.700 4.075 3.990 4.267 . 0 0 "[ . 1 . 2]" 1
13 1 3 ARG HA 1 3 ARG QG 2.700 . 3.600 2.366 2.318 2.405 . 0 0 "[ . 1 . 2]" 1
14 1 3 ARG HA 1 4 LEU H 2.900 . 3.900 3.414 3.263 3.486 . 0 0 "[ . 1 . 2]" 1
15 1 3 ARG HA 1 5 SER H 3.600 2.300 4.900 3.666 3.401 3.855 . 0 0 "[ . 1 . 2]" 1
16 1 3 ARG QB 1 3 ARG QD . 2.300 3.100 2.315 2.222 2.408 0.078 19 0 "[ . 1 . 2]" 1
17 1 3 ARG QB 1 4 LEU H 2.300 . 3.100 3.304 3.176 3.548 0.448 6 0 "[ . 1 . 2]" 1
18 1 3 ARG QD 1 3 ARG HE 3.700 2.400 4.900 2.479 2.289 2.562 0.111 19 0 "[ . 1 . 2]" 1
19 1 3 ARG QG 1 4 LEU QD 3.500 2.300 4.700 4.784 4.410 4.906 0.206 3 0 "[ . 1 . 2]" 1
20 1 3 ARG QG 1 5 SER H 3.800 2.500 5.100 4.858 4.676 5.001 . 0 0 "[ . 1 . 2]" 1
21 1 3 ARG QG 1 6 LYS HA 3.200 2.100 4.300 4.584 4.508 4.664 0.364 5 0 "[ . 1 . 2]" 1
22 1 4 LEU H 1 4 LEU QB 2.800 . 3.800 2.221 2.102 2.475 . 0 0 "[ . 1 . 2]" 1
23 1 4 LEU H 1 4 LEU QD 3.400 2.200 4.600 3.429 2.481 3.768 . 0 0 "[ . 1 . 2]" 1
24 1 4 LEU H 1 5 SER H 3.100 . 4.200 2.728 2.587 2.803 . 0 0 "[ . 1 . 2]" 1
25 1 4 LEU HA 1 4 LEU QD 3.000 . 3.600 1.981 1.929 2.028 0.071 19 0 "[ . 1 . 2]" 1
26 1 4 LEU HA 1 5 SER H 3.200 2.100 4.300 3.594 3.535 3.616 . 0 0 "[ . 1 . 2]" 1
27 1 4 LEU HA 1 6 LYS H 2.800 . 3.800 3.753 3.549 3.833 0.033 8 0 "[ . 1 . 2]" 1
28 1 4 LEU HA 1 7 PHE H 3.700 2.400 5.000 4.316 3.804 4.526 . 0 0 "[ . 1 . 2]" 1
29 1 4 LEU HA 1 7 PHE QE 3.200 2.100 4.300 2.614 2.407 2.892 . 0 0 "[ . 1 . 2]" 1
30 1 4 LEU HA 1 7 PHE HZ 3.400 2.200 4.600 4.720 4.668 4.782 0.182 12 0 "[ . 1 . 2]" 1
31 1 4 LEU QB 1 4 LEU QD 2.500 . 3.400 2.024 1.972 2.095 . 0 0 "[ . 1 . 2]" 1
32 1 4 LEU QB 1 5 SER H 3.100 2.100 4.200 2.836 2.720 3.018 . 0 0 "[ . 1 . 2]" 1
33 1 4 LEU QB 1 5 SER HA 3.400 2.200 4.600 4.021 3.869 4.209 . 0 0 "[ . 1 . 2]" 1
34 1 4 LEU QB 1 8 PHE QE 3.700 2.400 5.000 4.501 3.395 5.025 0.025 12 0 "[ . 1 . 2]" 1
35 1 4 LEU QD 1 5 SER H 3.800 2.500 5.100 4.004 3.768 4.296 . 0 0 "[ . 1 . 2]" 1
36 1 4 LEU QD 1 6 LYS QB 2.900 2.100 3.900 4.251 4.163 4.396 0.496 6 0 "[ . 1 . 2]" 1
37 1 4 LEU QD 1 7 PHE QE 3.000 . 4.100 1.995 1.890 2.080 0.010 7 0 "[ . 1 . 2]" 1
38 1 4 LEU QD 1 7 PHE HZ 3.600 2.300 4.900 3.806 3.456 4.151 . 0 0 "[ . 1 . 2]" 1
39 1 4 LEU QD 1 8 PHE QE 3.500 2.300 4.700 3.073 2.374 3.917 . 0 0 "[ . 1 . 2]" 1
40 1 4 LEU QD 1 8 PHE HZ . 2.300 3.500 3.542 3.338 3.647 0.147 6 0 "[ . 1 . 2]" 1
41 1 5 SER H 1 5 SER QB 3.100 . 4.200 2.477 2.327 2.843 . 0 0 "[ . 1 . 2]" 1
42 1 5 SER H 1 6 LYS H 3.400 2.200 4.600 3.682 3.532 3.767 . 0 0 "[ . 1 . 2]" 1
43 1 5 SER HA 1 5 SER QB 2.800 . 3.800 2.409 2.239 2.473 . 0 0 "[ . 1 . 2]" 1
44 1 5 SER HA 1 6 LYS H 3.300 2.100 4.500 2.506 2.463 2.618 . 0 0 "[ . 1 . 2]" 1
45 1 5 SER HA 1 7 PHE H 3.800 2.500 5.100 4.263 4.011 4.469 . 0 0 "[ . 1 . 2]" 1
46 1 5 SER HA 1 8 PHE H 3.500 2.300 4.700 3.849 3.725 3.963 . 0 0 "[ . 1 . 2]" 1
47 1 5 SER HA 1 8 PHE QE 3.500 2.300 4.700 2.795 2.339 3.084 . 0 0 "[ . 1 . 2]" 1
48 1 5 SER HA 1 8 PHE HZ 4.100 2.700 5.500 2.842 2.625 3.793 0.075 14 0 "[ . 1 . 2]" 1
49 1 5 SER QB 1 6 LYS H 3.600 2.500 4.900 3.987 3.956 4.121 . 0 0 "[ . 1 . 2]" 1
50 1 6 LYS H 1 6 LYS HA 3.000 . 4.000 2.926 2.909 2.947 . 0 0 "[ . 1 . 2]" 1
51 1 6 LYS H 1 6 LYS QB 3.000 . 4.000 2.497 2.405 2.564 . 0 0 "[ . 1 . 2]" 1
52 1 6 LYS H 1 6 LYS QD 3.200 2.100 4.300 4.251 3.992 4.344 0.044 19 0 "[ . 1 . 2]" 1
53 1 6 LYS H 1 6 LYS QG 3.300 2.100 4.500 4.007 3.914 4.157 . 0 0 "[ . 1 . 2]" 1
54 1 6 LYS H 1 7 PHE H 3.000 . 4.000 1.949 1.882 2.035 0.118 7 0 "[ . 1 . 2]" 1
55 1 6 LYS H 1 7 PHE HA 3.600 2.300 4.900 4.451 4.423 4.488 . 0 0 "[ . 1 . 2]" 1
56 1 6 LYS HA 1 6 LYS QD 3.000 . 4.100 2.563 1.996 3.897 . 0 0 "[ . 1 . 2]" 1
57 1 6 LYS HA 1 6 LYS QG 3.100 . 4.200 3.078 2.399 3.335 . 0 0 "[ . 1 . 2]" 1
58 1 6 LYS HA 1 7 PHE H 3.000 . 4.100 3.566 3.555 3.575 . 0 0 "[ . 1 . 2]" 1
59 1 6 LYS HA 1 7 PHE QB 3.700 2.400 5.000 5.363 5.332 5.384 0.384 6 0 "[ . 1 . 2]" 1
60 1 6 LYS HA 1 8 PHE HA 3.500 2.300 6.000 6.275 6.228 6.299 0.299 12 0 "[ . 1 . 2]" 1
61 1 6 LYS HA 1 9 ARG QB 3.000 . 4.000 2.015 1.975 2.122 0.025 9 0 "[ . 1 . 2]" 1
62 1 6 LYS HA 1 9 ARG QD 3.000 . 4.000 3.688 3.352 4.112 0.112 18 0 "[ . 1 . 2]" 1
63 1 6 LYS HA 1 9 ARG QG 2.700 . 3.600 3.837 3.774 3.917 0.317 12 0 "[ . 1 . 2]" 1
64 1 6 LYS QB 1 6 LYS QD 3.000 . 4.100 2.484 2.202 2.587 . 0 0 "[ . 1 . 2]" 1
65 1 6 LYS QB 1 6 LYS QG 3.000 . 3.200 2.032 2.015 2.078 . 0 0 "[ . 1 . 2]" 1
66 1 6 LYS QB 1 7 PHE H 3.300 2.100 3.900 2.271 2.175 2.387 . 0 0 "[ . 1 . 2]" 1
67 1 6 LYS QB 1 7 PHE QB 2.400 2.100 4.000 4.330 4.254 4.394 0.394 14 0 "[ . 1 . 2]" 1
68 1 6 LYS QD 1 7 PHE QB 3.300 2.100 4.900 5.031 3.834 5.520 0.620 9 5 "[ * . +* .* -]" 1
69 1 6 LYS QG 1 7 PHE QB 3.300 2.100 4.700 4.539 4.206 5.258 0.558 7 4 "[ . + 1* *. - 2]" 1
70 1 7 PHE H 1 7 PHE HA 3.000 . 4.000 2.707 2.691 2.717 . 0 0 "[ . 1 . 2]" 1
71 1 7 PHE H 1 7 PHE QB 3.000 . 4.000 2.433 2.404 2.452 . 0 0 "[ . 1 . 2]" 1
72 1 7 PHE H 1 7 PHE HZ 3.400 2.200 4.800 5.072 5.026 5.116 0.316 18 0 "[ . 1 . 2]" 1
73 1 7 PHE HA 1 7 PHE QB 2.900 2.100 3.900 2.382 2.373 2.389 . 0 0 "[ . 1 . 2]" 1
74 1 7 PHE HA 1 7 PHE QE 3.300 2.100 4.500 4.535 4.499 4.557 0.057 15 0 "[ . 1 . 2]" 1
75 1 7 PHE QB 1 7 PHE QE 3.200 2.100 4.300 3.858 3.855 3.862 . 0 0 "[ . 1 . 2]" 1
76 1 7 PHE QB 1 8 PHE HA 2.900 . 3.900 3.928 3.917 3.934 0.034 11 0 "[ . 1 . 2]" 1
77 1 7 PHE QB 1 8 PHE QE 3.200 2.100 4.300 3.779 3.166 4.072 . 0 0 "[ . 1 . 2]" 1
78 1 8 PHE H 1 8 PHE HA 3.000 . 4.000 2.887 2.876 2.895 . 0 0 "[ . 1 . 2]" 1
79 1 8 PHE H 1 8 PHE QB 3.000 . 4.000 3.033 2.989 3.089 . 0 0 "[ . 1 . 2]" 1
80 1 8 PHE H 1 8 PHE QE 3.000 . 4.000 3.796 3.728 3.828 . 0 0 "[ . 1 . 2]" 1
81 1 8 PHE H 1 9 ARG H 3.400 2.200 4.600 2.207 2.170 2.251 0.030 6 0 "[ . 1 . 2]" 1
82 1 8 PHE HA 1 8 PHE QE 3.700 2.400 5.000 5.477 5.252 5.541 0.541 3 11 "[**+** *-* * * *]" 1
83 1 8 PHE QB 1 8 PHE QE 2.900 . 3.900 3.882 3.878 3.891 . 0 0 "[ . 1 . 2]" 1
84 1 8 PHE QB 1 9 ARG H 3.100 2.100 4.200 3.707 3.370 3.807 . 0 0 "[ . 1 . 2]" 1
85 1 8 PHE QB 1 11 PHE QB 2.200 . 3.000 3.315 3.205 3.430 0.430 12 0 "[ . 1 . 2]" 1
86 1 8 PHE QE 1 9 ARG H 3.600 2.300 4.900 4.605 4.423 4.939 0.039 12 0 "[ . 1 . 2]" 1
87 1 8 PHE QE 1 13 LEU QD 4.000 2.600 4.700 2.727 2.568 3.010 0.032 8 0 "[ . 1 . 2]" 1
88 1 8 PHE HZ 1 13 LEU QD 3.800 2.500 4.700 4.565 4.352 4.777 0.077 12 0 "[ . 1 . 2]" 1
89 1 9 ARG H 1 9 ARG QB 3.400 2.200 4.200 2.268 2.244 2.278 . 0 0 "[ . 1 . 2]" 1
90 1 9 ARG H 1 9 ARG QD 3.100 . 4.200 4.337 4.287 4.438 0.238 3 0 "[ . 1 . 2]" 1
91 1 9 ARG H 1 9 ARG QG 3.400 2.300 4.600 3.999 3.944 4.022 . 0 0 "[ . 1 . 2]" 1
92 1 9 ARG HA 1 9 ARG QB 2.600 . 3.500 2.436 2.394 2.481 . 0 0 "[ . 1 . 2]" 1
93 1 9 ARG HA 1 9 ARG QD 2.300 . 3.100 3.372 3.153 3.500 0.400 1 0 "[ . 1 . 2]" 1
94 1 9 ARG HA 1 9 ARG QG 3.000 . 4.100 2.283 2.179 2.379 . 0 0 "[ . 1 . 2]" 1
95 1 9 ARG QD 1 9 ARG HE 3.300 2.100 4.500 2.495 2.288 2.562 . 0 0 "[ . 1 . 2]" 1
96 1 9 ARG QD 1 12 ILE H 5.000 3.200 6.800 5.598 4.940 6.849 0.049 12 0 "[ . 1 . 2]" 1
97 1 9 ARG QD 1 13 LEU QD 3.000 . 4.100 3.277 1.972 4.171 0.071 11 0 "[ . 1 . 2]" 1
98 1 9 ARG QG 1 12 ILE HA 3.100 . 4.200 4.408 4.273 4.558 0.358 12 0 "[ . 1 . 2]" 1
99 1 9 ARG QG 1 13 LEU H 2.700 . 3.600 3.696 3.623 3.824 0.224 3 0 "[ . 1 . 2]" 1
100 1 9 ARG QG 1 13 LEU QD 2.600 . 3.400 2.778 2.143 3.515 0.115 20 0 "[ . 1 . 2]" 1
101 1 11 PHE H 1 11 PHE QB 3.500 2.300 4.500 2.270 2.214 2.288 0.086 14 0 "[ . 1 . 2]" 1
102 1 11 PHE H 1 11 PHE QE 3.700 2.400 5.000 4.900 4.828 5.049 0.049 20 0 "[ . 1 . 2]" 1
103 1 11 PHE HA 1 11 PHE QB 2.800 . 3.800 2.522 2.502 2.554 . 0 0 "[ . 1 . 2]" 1
104 1 11 PHE HA 1 11 PHE QE 3.100 . 4.200 4.346 4.304 4.465 0.265 14 0 "[ . 1 . 2]" 1
105 1 11 PHE QB 1 11 PHE QE 3.000 . 4.000 3.912 3.904 3.917 . 0 0 "[ . 1 . 2]" 1
106 1 11 PHE QB 1 12 ILE H 3.200 2.100 4.300 2.392 1.908 3.666 0.192 12 0 "[ . 1 . 2]" 1
107 1 12 ILE H 1 12 ILE HB 2.900 . 3.900 3.717 2.898 4.002 0.102 4 0 "[ . 1 . 2]" 1
108 1 12 ILE H 1 12 ILE MD 3.500 2.300 4.700 4.505 2.817 5.055 0.355 8 0 "[ . 1 . 2]" 1
109 1 12 ILE H 1 12 ILE MD 3.100 . 4.200 2.830 2.485 3.533 . 0 0 "[ . 1 . 2]" 1
110 1 12 ILE H 1 12 ILE QG 2.900 . 3.900 3.756 2.522 4.259 0.359 19 0 "[ . 1 . 2]" 1
111 1 12 ILE H 1 13 LEU H 3.000 . 4.000 3.997 3.718 4.287 0.287 3 0 "[ . 1 . 2]" 1
112 1 12 ILE HA 1 12 ILE HB 2.900 . 3.900 2.533 2.400 3.060 . 0 0 "[ . 1 . 2]" 1
113 1 12 ILE HA 1 12 ILE MD 3.100 . 4.200 3.208 2.088 4.183 . 0 0 "[ . 1 . 2]" 1
114 1 12 ILE HA 1 12 ILE MD 2.800 . 3.800 2.500 1.917 3.044 . 0 0 "[ . 1 . 2]" 1
115 1 12 ILE HA 1 12 ILE QG 3.100 . 4.100 2.816 2.340 3.344 . 0 0 "[ . 1 . 2]" 1
116 1 12 ILE HA 1 13 LEU H 2.800 . 3.800 2.248 2.153 2.418 . 0 0 "[ . 1 . 2]" 1
117 1 12 ILE HA 1 13 LEU QB 3.400 2.200 4.600 4.062 4.014 4.129 . 0 0 "[ . 1 . 2]" 1
118 1 12 ILE HB 1 12 ILE MD 2.900 . 3.900 2.318 2.071 3.286 . 0 0 "[ . 1 . 2]" 1
119 1 12 ILE HB 1 12 ILE QG 3.200 2.100 4.300 2.424 2.210 2.577 . 0 0 "[ . 1 . 2]" 1
120 1 12 ILE HB 1 13 LEU H 2.900 . 3.900 3.848 2.454 4.152 0.252 6 0 "[ . 1 . 2]" 1
121 1 12 ILE MD 1 13 LEU H 3.100 . 4.200 3.021 2.144 3.620 . 0 0 "[ . 1 . 2]" 1
122 1 12 ILE MD 1 13 LEU H 3.000 . 4.000 3.531 2.152 4.252 0.252 16 0 "[ . 1 . 2]" 1
123 1 12 ILE QG 1 13 LEU H 3.700 2.500 5.000 3.088 2.370 4.813 0.130 13 0 "[ . 1 . 2]" 1
124 1 13 LEU H 1 13 LEU HA 2.800 . 3.800 2.919 2.891 2.932 . 0 0 "[ . 1 . 2]" 1
125 1 13 LEU H 1 13 LEU QB 3.000 . 4.000 2.553 2.383 2.698 . 0 0 "[ . 1 . 2]" 1
126 1 13 LEU H 1 13 LEU QD 3.400 2.200 3.800 3.923 3.845 3.994 0.194 18 0 "[ . 1 . 2]" 1
127 1 13 LEU H 1 14 GLN H 3.000 . 4.100 4.226 4.161 4.311 0.211 19 0 "[ . 1 . 2]" 1
128 1 13 LEU HA 1 13 LEU QB 3.200 2.100 4.300 2.443 2.394 2.568 . 0 0 "[ . 1 . 2]" 1
129 1 13 LEU HA 1 13 LEU QD 3.400 2.200 4.600 2.449 2.149 3.067 0.051 19 0 "[ . 1 . 2]" 1
130 1 13 LEU QB 1 13 LEU QD 2.700 . 3.600 1.919 1.806 1.966 . 0 0 "[ . 1 . 2]" 1
131 1 13 LEU QB 1 14 GLN H 3.000 . 4.000 3.809 2.994 3.955 . 0 0 "[ . 1 . 2]" 1
132 1 13 LEU QD 1 14 GLN H 3.500 2.300 4.200 2.776 2.403 3.338 . 0 0 "[ . 1 . 2]" 1
133 1 13 LEU QD 1 15 ARG HA 3.000 . 3.600 3.615 2.922 3.791 0.191 15 0 "[ . 1 . 2]" 1
134 1 14 GLN H 1 14 GLN HA 2.600 . 3.500 2.919 2.892 2.937 . 0 0 "[ . 1 . 2]" 1
135 1 14 GLN H 1 14 GLN QB 3.100 . 4.000 2.675 2.547 3.255 . 0 0 "[ . 1 . 2]" 1
136 1 14 GLN H 1 14 GLN QG 2.900 . 3.900 3.225 2.369 4.129 0.229 9 0 "[ . 1 . 2]" 1
137 1 14 GLN H 1 15 ARG HA 2.700 . 3.600 3.873 3.779 4.029 0.429 4 0 "[ . 1 . 2]" 1
138 1 14 GLN H 1 15 ARG QG 3.100 . 4.200 3.393 2.715 4.107 . 0 0 "[ . 1 . 2]" 1
139 1 14 GLN HA 1 14 GLN QG 2.800 . 3.800 2.543 2.367 3.393 . 0 0 "[ . 1 . 2]" 1
140 1 14 GLN HA 1 15 ARG H 2.600 . 3.500 3.012 2.368 3.563 0.063 5 0 "[ . 1 . 2]" 1
141 1 14 GLN HA 1 16 LYS H 3.000 . 4.000 3.773 3.397 4.201 0.201 12 0 "[ . 1 . 2]" 1
142 1 14 GLN QB 1 15 ARG H 3.400 2.200 4.600 3.568 2.652 4.115 . 0 0 "[ . 1 . 2]" 1
143 1 14 GLN QG 1 15 ARG H 3.200 2.100 4.300 4.406 3.904 4.536 0.236 17 0 "[ . 1 . 2]" 1
144 1 15 ARG H 1 15 ARG HA 2.600 . 3.500 2.618 2.190 2.858 . 0 0 "[ . 1 . 2]" 1
145 1 15 ARG H 1 15 ARG QB 3.100 . 4.000 2.735 2.280 3.454 . 0 0 "[ . 1 . 2]" 1
146 1 15 ARG H 1 15 ARG QG 2.600 . 3.500 2.551 2.296 2.984 . 0 0 "[ . 1 . 2]" 1
147 1 15 ARG HA 1 15 ARG QB 3.000 . 4.000 2.426 2.392 2.497 . 0 0 "[ . 1 . 2]" 1
148 1 15 ARG HA 1 15 ARG QD 2.300 . 3.100 2.166 2.101 2.264 . 0 0 "[ . 1 . 2]" 1
149 1 15 ARG HA 1 15 ARG QG 2.500 . 3.400 2.895 2.628 3.001 . 0 0 "[ . 1 . 2]" 1
150 1 15 ARG HA 1 16 LYS H 2.600 . 3.500 3.272 2.484 3.593 0.093 19 0 "[ . 1 . 2]" 1
151 1 15 ARG HA 1 17 LYS H 3.400 2.200 4.600 4.338 3.508 4.747 0.147 7 0 "[ . 1 . 2]" 1
152 1 15 ARG QB 1 15 ARG QD 2.700 . 3.600 2.484 2.334 2.822 . 0 0 "[ . 1 . 2]" 1
153 1 15 ARG QB 1 16 LYS H 3.100 . 4.200 3.195 2.623 3.964 . 0 0 "[ . 1 . 2]" 1
154 1 15 ARG QD 1 15 ARG HE 3.400 2.200 4.600 2.521 2.287 2.562 . 0 0 "[ . 1 . 2]" 1
155 1 16 LYS H 1 16 LYS HA 3.000 . 4.100 2.735 2.198 2.929 . 0 0 "[ . 1 . 2]" 1
156 1 16 LYS H 1 16 LYS QB 3.100 . 3.800 2.561 2.251 3.472 . 0 0 "[ . 1 . 2]" 1
157 1 16 LYS H 1 16 LYS QG 2.900 . 3.900 3.443 2.364 4.046 0.146 10 0 "[ . 1 . 2]" 1
158 1 16 LYS H 1 17 LYS H 3.300 2.100 4.500 3.427 2.473 4.166 . 0 0 "[ . 1 . 2]" 1
159 1 16 LYS HA 1 16 LYS QB 2.900 . 3.900 2.406 2.382 2.498 . 0 0 "[ . 1 . 2]" 1
160 1 16 LYS HA 1 16 LYS QD 2.300 . 3.100 2.135 2.038 2.183 . 0 0 "[ . 1 . 2]" 1
161 1 16 LYS HA 1 16 LYS QG 3.000 . 4.000 2.989 2.754 3.067 . 0 0 "[ . 1 . 2]" 1
162 1 16 LYS HA 1 17 LYS H 2.600 . 3.500 2.830 2.259 3.624 0.124 2 0 "[ . 1 . 2]" 1
163 1 16 LYS QB 1 17 LYS H 3.100 . 4.200 3.494 1.885 4.088 0.115 2 0 "[ . 1 . 2]" 1
164 1 17 LYS H 1 17 LYS QB 3.400 2.200 3.900 2.610 2.276 3.383 . 0 0 "[ . 1 . 2]" 1
165 1 17 LYS H 1 17 LYS QG 2.900 . 3.900 3.408 2.416 4.088 0.188 11 0 "[ . 1 . 2]" 1
166 1 17 LYS HA 1 17 LYS QB 3.000 . 4.000 2.427 2.225 2.573 . 0 0 "[ . 1 . 2]" 1
167 1 17 LYS HA 1 17 LYS QG 3.600 2.300 4.900 2.554 2.319 3.373 . 0 0 "[ . 1 . 2]" 1
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