NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
644975 |
6oc2   |
30594 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6oc2
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 179
_Distance_constraint_stats_list.Viol_count 1341
_Distance_constraint_stats_list.Viol_total 6516.781
_Distance_constraint_stats_list.Viol_max 0.916
_Distance_constraint_stats_list.Viol_rms 0.1605
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0910
_Distance_constraint_stats_list.Viol_average_violations_only 0.2430
_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 17.945 0.687 11 5 "[ * .* * 1+ - 2]"
1 3 ARG 55.555 0.863 3 9 "[ + ** **1* * *- 2]"
1 4 LEU 68.055 0.795 15 9 "[* * **1 * +**- 2]"
1 5 SER 28.792 0.863 3 4 "[ + . * 1- . * 2]"
1 7 PHE 56.551 0.795 15 16 "[-**** ****** +*** *]"
1 8 PHE 96.287 0.916 11 20 [**********+*****-***]
1 9 ARG 21.971 0.640 2 10 "[ +* * * * *.*- **]"
1 11 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 ILE 65.549 0.808 10 15 "[* **.**- +*** .*****]"
1 13 LEU 82.772 0.916 11 20 [********-*+*********]
1 14 GLN 24.411 0.627 20 10 "[ *****-** * . +]"
1 15 ARG 26.493 0.775 6 6 "[ -.+* 1* * . *2]"
1 16 LYS 21.931 0.423 15 0 "[ . 1 . 2]"
1 17 LYS 25.886 0.660 9 4 "[ . -+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 2.500 . 3.400 2.425 2.225 2.538 . 0 0 "[ . 1 . 2]" 1
2 1 2 MET HA 1 2 MET QG 2.900 . 3.500 2.515 2.359 3.340 . 0 0 "[ . 1 . 2]" 1
3 1 2 MET HA 1 3 ARG H 2.800 . 3.800 2.339 2.213 2.621 . 0 0 "[ . 1 . 2]" 1
4 1 2 MET HA 1 3 ARG HA 3.100 . 4.200 4.268 4.204 4.300 0.100 1 0 "[ . 1 . 2]" 1
5 1 2 MET HA 1 3 ARG QB 2.800 . 3.800 3.992 3.940 4.181 0.381 9 0 "[ . 1 . 2]" 1
6 1 2 MET QB 1 3 ARG H 2.900 . 3.900 2.393 1.859 2.668 0.041 1 0 "[ . 1 . 2]" 1
7 1 2 MET QB 1 3 ARG HA 2.600 . 3.500 3.983 3.879 4.187 0.687 11 5 "[ * .* * 1+ - 2]" 1
8 1 2 MET QB 1 4 LEU H 2.500 . 3.400 3.166 1.622 3.519 0.119 9 0 "[ . 1 . 2]" 1
9 1 2 MET QB 1 4 LEU QD 2.500 . 3.400 3.066 2.290 3.518 0.118 5 0 "[ . 1 . 2]" 1
10 1 2 MET QB 1 5 SER H 2.700 . 3.600 2.313 1.802 3.970 0.370 5 0 "[ . 1 . 2]" 1
11 1 2 MET QB 1 5 SER QB 3.200 2.100 4.300 3.200 2.126 3.899 . 0 0 "[ . 1 . 2]" 1
12 1 2 MET QG 1 4 LEU QD 2.800 . 3.800 3.743 2.536 4.069 0.269 11 0 "[ . 1 . 2]" 1
13 1 3 ARG H 1 3 ARG HA 2.900 . 3.900 2.877 2.779 2.892 . 0 0 "[ . 1 . 2]" 1
14 1 3 ARG H 1 3 ARG QB 2.700 . 3.600 2.385 2.160 2.759 . 0 0 "[ . 1 . 2]" 1
15 1 3 ARG H 1 3 ARG QG 3.000 . 4.000 3.717 2.090 3.997 . 0 0 "[ . 1 . 2]" 1
16 1 3 ARG H 1 4 LEU H 3.100 . 4.200 2.088 1.819 2.418 0.181 9 0 "[ . 1 . 2]" 1
17 1 3 ARG HA 1 3 ARG QB 2.200 . 3.000 2.354 2.149 2.400 . 0 0 "[ . 1 . 2]" 1
18 1 3 ARG HA 1 3 ARG QD 2.800 . 3.800 3.865 2.206 4.331 0.531 5 1 "[ + 1 . 2]" 1
19 1 3 ARG HA 1 3 ARG QG 2.200 . 3.000 2.587 2.393 3.305 0.305 17 0 "[ . 1 . 2]" 1
20 1 3 ARG HA 1 4 LEU H 2.500 . 3.400 3.472 2.983 3.531 0.131 3 0 "[ . 1 . 2]" 1
21 1 3 ARG HA 1 4 LEU HA 3.100 . 4.200 4.626 4.443 4.742 0.542 5 2 "[ + 1 . - 2]" 1
22 1 3 ARG HA 1 4 LEU QD 3.100 . 3.900 4.231 3.649 4.426 0.526 8 1 "[ . + 1 . 2]" 1
23 1 3 ARG HA 1 5 SER H 2.800 . 3.800 4.064 3.564 4.198 0.398 1 0 "[ . 1 . 2]" 1
24 1 3 ARG QB 1 3 ARG QD 2.500 . 3.400 2.262 2.115 2.436 . 0 0 "[ . 1 . 2]" 1
25 1 3 ARG QB 1 4 LEU H 2.600 . 3.500 2.344 1.965 3.915 0.415 5 0 "[ . 1 . 2]" 1
26 1 3 ARG QB 1 5 SER H 2.800 . 3.800 4.201 3.563 4.663 0.863 3 4 "[ + . * 1- . * 2]" 1
27 1 3 ARG QG 1 4 LEU H 2.300 . 3.100 3.249 2.501 3.626 0.526 9 1 "[ . +1 . 2]" 1
28 1 4 LEU H 1 4 LEU HA 2.600 . 3.500 2.779 2.224 2.886 . 0 0 "[ . 1 . 2]" 1
29 1 4 LEU H 1 4 LEU QB 2.500 . 3.400 2.821 2.694 3.525 0.125 5 0 "[ . 1 . 2]" 1
30 1 4 LEU H 1 4 LEU QD 2.700 . 3.600 1.761 1.658 2.740 0.142 8 0 "[ . 1 . 2]" 1
31 1 4 LEU H 1 5 SER H 2.600 . 3.500 2.584 2.365 3.559 0.059 8 0 "[ . 1 . 2]" 1
32 1 4 LEU H 1 5 SER HA 3.300 2.100 4.500 4.639 4.564 4.841 0.341 3 0 "[ . 1 . 2]" 1
33 1 4 LEU HA 1 4 LEU QB 2.200 . 3.000 2.270 2.184 2.317 . 0 0 "[ . 1 . 2]" 1
34 1 4 LEU HA 1 5 SER H 2.600 . 3.500 3.351 2.271 3.537 0.037 1 0 "[ . 1 . 2]" 1
35 1 4 LEU HA 1 7 PHE H 2.600 . 3.500 3.931 3.395 4.295 0.795 15 6 "[* - *1 * +* 2]" 1
36 1 4 LEU HA 1 7 PHE QB 3.000 . 3.900 2.576 2.088 2.772 . 0 0 "[ . 1 . 2]" 1
37 1 4 LEU HA 1 7 PHE QD 2.900 . 3.900 3.592 2.457 4.069 0.169 18 0 "[ . 1 . 2]" 1
38 1 4 LEU HA 1 8 PHE HZ 3.200 2.100 4.300 4.542 4.479 4.687 0.387 8 0 "[ . 1 . 2]" 1
39 1 4 LEU QB 1 4 LEU QD 2.400 . 3.200 1.910 1.872 1.974 . 0 0 "[ . 1 . 2]" 1
40 1 4 LEU QB 1 5 SER H 2.600 . 3.500 2.903 2.681 3.886 0.386 17 0 "[ . 1 . 2]" 1
41 1 4 LEU QB 1 5 SER HA 2.900 2.600 3.900 4.174 4.077 4.309 0.409 3 0 "[ . 1 . 2]" 1
42 1 4 LEU QB 1 7 PHE QD 3.000 . 3.400 2.149 1.910 2.640 0.090 16 0 "[ . 1 . 2]" 1
43 1 4 LEU QB 1 7 PHE QE 3.600 2.300 4.900 2.695 2.561 3.120 . 0 0 "[ . 1 . 2]" 1
44 1 4 LEU QB 1 8 PHE H 3.100 . 4.200 4.288 4.185 4.476 0.276 8 0 "[ . 1 . 2]" 1
45 1 4 LEU QB 1 8 PHE QE 2.900 . 3.500 3.889 3.698 3.972 0.472 12 0 "[ . 1 . 2]" 1
46 1 4 LEU QB 1 8 PHE HZ 3.100 . 4.100 3.793 3.372 3.913 . 0 0 "[ . 1 . 2]" 1
47 1 4 LEU QD 1 5 SER H 3.000 . 3.900 2.919 2.414 4.284 0.384 3 0 "[ . 1 . 2]" 1
48 1 4 LEU QD 1 7 PHE QB 3.000 . 4.000 3.414 2.997 3.901 . 0 0 "[ . 1 . 2]" 1
49 1 4 LEU QD 1 7 PHE QD 3.000 . 3.800 3.255 2.804 3.720 . 0 0 "[ . 1 . 2]" 1
50 1 4 LEU QD 1 7 PHE QE 2.900 . 3.600 3.024 2.409 3.453 . 0 0 "[ . 1 . 2]" 1
51 1 4 LEU QD 1 7 PHE HZ 3.000 . 4.000 3.356 2.963 3.884 . 0 0 "[ . 1 . 2]" 1
52 1 4 LEU QD 1 8 PHE QE 2.800 . 3.800 3.588 3.260 3.861 0.061 3 0 "[ . 1 . 2]" 1
53 1 4 LEU QD 1 8 PHE HZ 3.000 . 4.000 3.972 3.150 4.227 0.227 3 0 "[ . 1 . 2]" 1
54 1 4 LEU QD 1 9 ARG QD 3.100 . 4.200 4.548 4.350 4.760 0.560 17 2 "[ . - 1 . + 2]" 1
55 1 5 SER H 1 5 SER HA 2.700 . 3.600 2.315 2.180 2.913 . 0 0 "[ . 1 . 2]" 1
56 1 5 SER H 1 5 SER QB 2.600 . 3.500 3.042 2.386 3.386 . 0 0 "[ . 1 . 2]" 1
57 1 5 SER H 1 7 PHE QD 3.400 2.200 4.600 3.517 3.108 3.998 . 0 0 "[ . 1 . 2]" 1
58 1 5 SER H 1 7 PHE QE 3.100 . 4.200 4.381 4.240 4.817 0.617 3 1 "[ + . 1 . 2]" 1
59 1 5 SER HA 1 7 PHE QD 3.300 2.100 4.500 3.933 2.860 4.179 . 0 0 "[ . 1 . 2]" 1
60 1 7 PHE H 1 7 PHE HA 2.600 . 3.500 2.454 2.244 2.829 . 0 0 "[ . 1 . 2]" 1
61 1 7 PHE H 1 7 PHE QB 2.600 . 3.400 2.658 2.562 2.772 . 0 0 "[ . 1 . 2]" 1
62 1 7 PHE H 1 7 PHE QD 2.700 . 3.600 1.778 1.493 2.053 0.307 15 0 "[ . 1 . 2]" 1
63 1 7 PHE H 1 7 PHE QE 2.900 . 3.900 3.916 3.354 4.286 0.386 2 0 "[ . 1 . 2]" 1
64 1 7 PHE H 1 8 PHE H 2.600 . 3.700 3.960 3.467 4.223 0.523 4 2 "[ +. -1 . 2]" 1
65 1 7 PHE H 1 8 PHE HA 3.000 . 5.200 5.511 5.093 5.650 0.450 2 0 "[ . 1 . 2]" 1
66 1 7 PHE H 1 8 PHE HZ 3.200 2.100 5.300 5.798 5.715 5.896 0.596 3 8 "[* + . * 1-* * ** 2]" 1
67 1 7 PHE HA 1 7 PHE QB 2.600 . 3.400 2.198 2.183 2.223 . 0 0 "[ . 1 . 2]" 1
68 1 7 PHE HA 1 7 PHE QD 2.600 . 3.500 3.543 3.460 3.621 0.121 1 0 "[ . 1 . 2]" 1
69 1 7 PHE HA 1 8 PHE H 2.800 . 3.800 3.401 3.348 3.470 . 0 0 "[ . 1 . 2]" 1
70 1 7 PHE HA 1 8 PHE HZ 3.300 2.100 4.500 4.434 4.261 4.653 0.153 8 0 "[ . 1 . 2]" 1
71 1 7 PHE QB 1 7 PHE QD 2.800 . 3.500 2.088 2.062 2.113 . 0 0 "[ . 1 . 2]" 1
72 1 7 PHE QB 1 8 PHE H 2.800 . 3.800 1.769 1.714 1.849 0.186 9 0 "[ . 1 . 2]" 1
73 1 7 PHE QB 1 13 LEU QD 2.900 . 3.900 3.876 3.635 4.035 0.135 18 0 "[ . 1 . 2]" 1
74 1 7 PHE QD 1 8 PHE H 2.900 . 3.900 1.932 1.684 2.763 0.216 16 0 "[ . 1 . 2]" 1
75 1 7 PHE QD 1 13 LEU HA 3.300 2.100 4.500 4.207 3.674 5.011 0.511 13 1 "[ . 1 + . 2]" 1
76 1 7 PHE QD 1 13 LEU QD 3.400 2.300 4.600 2.699 2.327 3.123 . 0 0 "[ . 1 . 2]" 1
77 1 7 PHE QE 1 9 ARG QB 2.700 . 3.600 2.648 2.182 2.758 . 0 0 "[ . 1 . 2]" 1
78 1 7 PHE QE 1 13 LEU QD 2.700 . 3.600 2.228 1.848 2.973 . 0 0 "[ . 1 . 2]" 1
79 1 7 PHE HZ 1 13 LEU QB 2.600 . 3.500 3.968 3.826 4.093 0.593 12 8 "[-* . * + *** *]" 1
80 1 8 PHE H 1 8 PHE HA 3.000 . 4.000 2.915 2.903 2.933 . 0 0 "[ . 1 . 2]" 1
81 1 8 PHE H 1 8 PHE QB 2.700 . 3.600 3.052 2.940 3.117 . 0 0 "[ . 1 . 2]" 1
82 1 8 PHE H 1 8 PHE QE 2.800 . 3.800 3.369 3.295 3.466 . 0 0 "[ . 1 . 2]" 1
83 1 8 PHE H 1 9 ARG H 2.900 . 3.900 1.892 1.770 2.014 0.130 18 0 "[ . 1 . 2]" 1
84 1 8 PHE H 1 9 ARG QB 2.900 . 3.900 3.610 3.475 4.008 0.108 12 0 "[ . 1 . 2]" 1
85 1 8 PHE H 1 13 LEU QB 2.900 . 3.900 3.365 3.018 3.572 . 0 0 "[ . 1 . 2]" 1
86 1 8 PHE H 1 13 LEU QD 2.800 . 3.800 4.054 3.936 4.281 0.481 18 0 "[ . 1 . 2]" 1
87 1 8 PHE HA 1 8 PHE QE 3.000 . 4.400 4.862 4.754 4.930 0.530 9 7 "[ *.*- +1*** . 2]" 1
88 1 8 PHE HA 1 8 PHE HZ 3.400 2.200 5.700 6.196 6.152 6.249 0.549 12 7 "[ ** ** + . - *]" 1
89 1 8 PHE QB 1 9 ARG H 2.700 . 3.600 3.784 3.640 3.860 0.260 9 0 "[ . 1 . 2]" 1
90 1 8 PHE QB 1 12 ILE H 2.400 . 3.200 3.073 2.517 3.381 0.181 5 0 "[ . 1 . 2]" 1
91 1 8 PHE QB 1 12 ILE MD 2.600 . 3.500 3.610 3.193 3.873 0.373 10 0 "[ . 1 . 2]" 1
92 1 8 PHE QE 1 9 ARG H 3.000 . 4.300 4.816 4.699 4.940 0.640 2 10 "[ +* * * * *.*- **]" 1
93 1 8 PHE QE 1 13 LEU QB 2.900 . 3.900 2.987 2.151 3.522 . 0 0 "[ . 1 . 2]" 1
94 1 8 PHE QE 1 13 LEU QD 2.800 . 3.600 2.284 2.024 2.567 . 0 0 "[ . 1 . 2]" 1
95 1 8 PHE HZ 1 13 LEU QB 3.100 . 4.600 5.052 4.393 5.516 0.916 11 7 "[ *.** *1+ * - 2]" 1
96 1 8 PHE HZ 1 13 LEU QD 3.000 . 4.100 4.123 3.762 4.416 0.316 12 0 "[ . 1 . 2]" 1
97 1 9 ARG H 1 9 ARG HA 2.700 . 3.600 2.747 2.726 2.775 . 0 0 "[ . 1 . 2]" 1
98 1 9 ARG H 1 9 ARG QB 2.700 . 3.600 2.237 2.147 2.579 . 0 0 "[ . 1 . 2]" 1
99 1 9 ARG H 1 9 ARG QG 2.900 . 3.900 3.657 2.157 3.955 0.055 18 0 "[ . 1 . 2]" 1
100 1 9 ARG HA 1 9 ARG QB 2.200 . 3.000 2.430 2.200 2.503 . 0 0 "[ . 1 . 2]" 1
101 1 9 ARG HA 1 9 ARG QG 2.700 . 3.600 2.489 2.279 3.374 . 0 0 "[ . 1 . 2]" 1
102 1 11 PHE H 1 11 PHE HA 2.900 . 3.900 2.932 2.911 2.943 . 0 0 "[ . 1 . 2]" 1
103 1 11 PHE H 1 11 PHE QB 2.800 . 3.800 2.515 2.458 2.591 . 0 0 "[ . 1 . 2]" 1
104 1 12 ILE H 1 12 ILE HA 2.500 . 3.400 2.767 2.669 2.835 . 0 0 "[ . 1 . 2]" 1
105 1 12 ILE H 1 12 ILE HB 2.600 . 3.500 3.786 3.061 3.942 0.442 12 0 "[ . 1 . 2]" 1
106 1 12 ILE H 1 12 ILE MD 2.900 . 3.900 3.081 2.376 3.716 . 0 0 "[ . 1 . 2]" 1
107 1 12 ILE H 1 12 ILE MD 2.700 . 3.600 2.780 2.352 3.274 . 0 0 "[ . 1 . 2]" 1
108 1 12 ILE H 1 12 ILE QG 2.600 . 3.500 2.914 2.301 4.064 0.564 10 2 "[ . + . -]" 1
109 1 12 ILE H 1 13 LEU H 2.600 . 3.500 3.439 1.624 4.109 0.609 7 5 "[ *. + 1* - . * 2]" 1
110 1 12 ILE H 1 13 LEU QB 2.600 . 3.500 3.951 3.595 4.260 0.760 12 10 "[* * . * * + .*-***]" 1
111 1 12 ILE HA 1 12 ILE HB 2.600 . 3.500 2.592 2.224 3.011 . 0 0 "[ . 1 . 2]" 1
112 1 12 ILE HA 1 12 ILE MD 2.700 . 3.600 3.743 3.560 3.985 0.385 16 0 "[ . 1 . 2]" 1
113 1 12 ILE HA 1 12 ILE MD 2.500 . 3.400 2.242 1.968 2.959 . 0 0 "[ . 1 . 2]" 1
114 1 12 ILE HA 1 12 ILE QG 2.500 . 3.400 3.211 2.545 3.444 0.044 7 0 "[ . 1 . 2]" 1
115 1 12 ILE HA 1 13 LEU H 2.500 . 3.400 2.801 1.895 3.552 0.152 15 0 "[ . 1 . 2]" 1
116 1 12 ILE HA 1 13 LEU QB 2.600 . 3.500 3.818 3.581 3.998 0.498 9 0 "[ . 1 . 2]" 1
117 1 12 ILE HA 1 13 LEU QD 2.900 . 3.900 4.156 3.211 4.559 0.659 6 5 "[ *.+* 1* - . 2]" 1
118 1 12 ILE HA 1 14 GLN H 2.900 . 3.900 3.934 3.335 4.212 0.312 3 0 "[ . 1 . 2]" 1
119 1 12 ILE HB 1 12 ILE MD 2.500 . 3.400 2.310 1.992 3.267 . 0 0 "[ . 1 . 2]" 1
120 1 12 ILE HB 1 12 ILE MD 2.400 . 3.200 1.945 1.833 2.144 . 0 0 "[ . 1 . 2]" 1
121 1 12 ILE HB 1 12 ILE QG 2.600 . 3.500 2.456 2.161 2.587 . 0 0 "[ . 1 . 2]" 1
122 1 12 ILE HB 1 13 LEU H 2.600 . 3.500 2.584 1.607 3.815 0.315 9 0 "[ . 1 . 2]" 1
123 1 12 ILE HB 1 13 LEU QD 2.800 . 3.800 4.006 3.666 4.608 0.808 10 3 "[ . + - . *]" 1
124 1 12 ILE MD 1 13 LEU H 2.600 . 3.500 2.230 1.631 3.480 0.069 19 0 "[ . 1 . 2]" 1
125 1 12 ILE MD 1 14 GLN QB 2.800 . 3.800 3.023 1.912 3.938 0.138 4 0 "[ . 1 . 2]" 1
126 1 12 ILE MD 1 14 GLN QG 3.000 . 4.000 3.727 2.030 4.409 0.409 9 0 "[ . 1 . 2]" 1
127 1 12 ILE MD 1 15 ARG QD 3.400 2.200 4.600 4.870 2.958 5.375 0.775 6 5 "[ -.+* 1* . *2]" 1
128 1 12 ILE QG 1 13 LEU H 2.800 . 3.800 3.253 2.140 4.211 0.411 13 0 "[ . 1 . 2]" 1
129 1 12 ILE QG 1 17 LYS QG 2.400 . 3.200 3.370 3.075 3.704 0.504 8 1 "[ . + 1 . 2]" 1
130 1 13 LEU H 1 13 LEU QB 2.600 . 3.400 3.056 2.531 3.239 . 0 0 "[ . 1 . 2]" 1
131 1 13 LEU H 1 13 LEU QD 2.900 . 3.400 3.294 1.786 4.039 0.639 5 3 "[ - + 1 *. 2]" 1
132 1 13 LEU H 1 14 GLN H 2.600 . 3.500 2.047 1.507 3.122 0.193 18 0 "[ . 1 . 2]" 1
133 1 13 LEU HA 1 13 LEU QD 2.600 . 3.400 2.846 1.779 3.404 0.004 12 0 "[ . 1 . 2]" 1
134 1 13 LEU HA 1 14 GLN H 2.500 . 3.400 3.193 2.371 3.547 0.147 5 0 "[ . 1 . 2]" 1
135 1 13 LEU QB 1 13 LEU QD 2.500 . 3.200 1.908 1.771 2.076 . 0 0 "[ . 1 . 2]" 1
136 1 13 LEU QB 1 14 GLN H 3.000 . 3.400 3.605 3.188 3.975 0.575 6 6 "[ *.+* -1* * . 2]" 1
137 1 13 LEU QD 1 14 GLN H 2.800 . 3.500 2.778 2.174 3.564 0.064 9 0 "[ . 1 . 2]" 1
138 1 13 LEU QD 1 15 ARG QD 3.000 . 3.500 3.506 2.393 4.094 0.594 6 1 "[ .+ 1 . 2]" 1
139 1 13 LEU QD 1 17 LYS QE 3.000 . 4.000 3.917 2.101 4.660 0.660 9 3 "[ . +1 -* 2]" 1
140 1 14 GLN H 1 14 GLN HA 2.400 . 3.200 2.570 2.164 2.936 . 0 0 "[ . 1 . 2]" 1
141 1 14 GLN H 1 14 GLN QB 2.700 . 3.500 2.717 2.106 3.568 0.068 19 0 "[ . 1 . 2]" 1
142 1 14 GLN H 1 14 GLN QG 2.600 . 3.500 3.398 2.295 4.127 0.627 20 4 "[ - * * . +]" 1
143 1 14 GLN H 1 17 LYS QB 2.400 . 3.200 3.270 2.520 3.580 0.380 16 0 "[ . 1 . 2]" 1
144 1 14 GLN HA 1 14 GLN QB 2.500 . 3.000 2.440 2.167 2.583 . 0 0 "[ . 1 . 2]" 1
145 1 14 GLN HA 1 14 GLN QG 2.500 . 3.400 2.426 2.013 3.400 . 0 0 "[ . 1 . 2]" 1
146 1 14 GLN HA 1 15 ARG H 2.500 . 3.400 2.803 2.165 3.604 0.204 16 0 "[ . 1 . 2]" 1
147 1 14 GLN QB 1 15 ARG H 2.800 . 3.800 2.660 1.617 4.086 0.286 12 0 "[ . 1 . 2]" 1
148 1 14 GLN QG 1 15 ARG H 2.600 . 3.500 3.310 1.863 3.887 0.387 10 0 "[ . 1 . 2]" 1
149 1 14 GLN QG 1 15 ARG HE 2.700 . 3.600 3.720 2.569 3.986 0.386 8 0 "[ . 1 . 2]" 1
150 1 15 ARG H 1 15 ARG QB 2.800 . 3.600 2.640 2.230 3.466 . 0 0 "[ . 1 . 2]" 1
151 1 15 ARG H 1 15 ARG QD 2.900 . 3.900 2.625 1.750 3.449 0.150 2 0 "[ . 1 . 2]" 1
152 1 15 ARG HA 1 15 ARG QB 2.200 . 3.000 2.455 2.262 2.548 . 0 0 "[ . 1 . 2]" 1
153 1 15 ARG HA 1 15 ARG QD 2.300 . 3.100 2.810 2.000 3.660 0.560 13 1 "[ . 1 + . 2]" 1
154 1 15 ARG HA 1 16 LYS H 2.400 . 3.200 3.375 2.138 3.589 0.389 20 0 "[ . 1 . 2]" 1
155 1 15 ARG HA 1 17 LYS H 2.900 . 3.900 3.861 3.078 4.326 0.426 14 0 "[ . 1 . 2]" 1
156 1 15 ARG QB 1 15 ARG QD 2.400 . 3.200 2.595 2.160 2.985 . 0 0 "[ . 1 . 2]" 1
157 1 15 ARG QB 1 16 LYS H 2.700 . 3.600 2.803 1.776 3.653 0.053 9 0 "[ . 1 . 2]" 1
158 1 15 ARG QD 1 15 ARG HE 3.000 . 4.000 2.284 2.236 2.321 . 0 0 "[ . 1 . 2]" 1
159 1 16 LYS H 1 16 LYS HA 2.600 . 3.500 2.826 2.194 2.939 . 0 0 "[ . 1 . 2]" 1
160 1 16 LYS H 1 16 LYS QB 2.700 . 3.400 2.573 2.219 3.286 . 0 0 "[ . 1 . 2]" 1
161 1 16 LYS H 1 16 LYS QE 2.900 . 3.900 4.039 3.751 4.183 0.283 8 0 "[ . 1 . 2]" 1
162 1 16 LYS H 1 16 LYS QG 3.200 2.100 4.300 2.819 1.899 3.982 0.201 17 0 "[ . 1 . 2]" 1
163 1 16 LYS H 1 17 LYS H 2.600 . 3.500 2.294 1.673 2.591 0.027 15 0 "[ . 1 . 2]" 1
164 1 16 LYS HA 1 16 LYS QB 3.300 2.100 4.500 2.309 2.203 2.479 . 0 0 "[ . 1 . 2]" 1
165 1 16 LYS HA 1 16 LYS QG 2.600 . 3.500 2.861 2.297 3.373 . 0 0 "[ . 1 . 2]" 1
166 1 16 LYS HA 1 17 LYS H 2.400 . 3.200 3.377 2.544 3.537 0.337 1 0 "[ . 1 . 2]" 1
167 1 16 LYS HA 1 17 LYS QB 5.000 3.200 6.800 5.303 4.918 5.554 . 0 0 "[ . 1 . 2]" 1
168 1 16 LYS QB 1 16 LYS QE 2.400 . 3.200 2.504 1.991 3.583 0.383 19 0 "[ . 1 . 2]" 1
169 1 16 LYS QB 1 17 LYS H 2.600 . 3.500 3.336 2.575 3.897 0.397 11 0 "[ . 1 . 2]" 1
170 1 16 LYS QB 1 17 LYS QE 2.900 . 3.900 3.581 2.089 4.207 0.307 11 0 "[ . 1 . 2]" 1
171 1 16 LYS QE 1 16 LYS QG 2.800 . 3.800 2.342 2.141 2.767 . 0 0 "[ . 1 . 2]" 1
172 1 16 LYS QE 1 17 LYS QG 3.100 . 4.200 4.091 3.074 4.446 0.246 15 0 "[ . 1 . 2]" 1
173 1 16 LYS QG 1 17 LYS QE 2.600 . 3.500 3.160 2.041 3.923 0.423 15 0 "[ . 1 . 2]" 1
174 1 17 LYS H 1 17 LYS HA 2.600 . 3.500 2.843 2.279 2.934 . 0 0 "[ . 1 . 2]" 1
175 1 17 LYS H 1 17 LYS QB 3.000 . 3.500 2.375 2.010 2.904 . 0 0 "[ . 1 . 2]" 1
176 1 17 LYS H 1 17 LYS QE 3.300 2.100 4.500 3.405 1.890 4.513 0.210 11 0 "[ . 1 . 2]" 1
177 1 17 LYS H 1 17 LYS QG 2.500 . 3.400 3.039 2.114 3.798 0.398 4 0 "[ . 1 . 2]" 1
178 1 17 LYS HA 1 17 LYS QB 2.500 . 3.400 2.455 2.206 2.592 . 0 0 "[ . 1 . 2]" 1
179 1 17 LYS HA 1 17 LYS QG 2.800 . 3.800 2.682 2.054 3.469 . 0 0 "[ . 1 . 2]" 1
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