NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | in_recoord | in_dress | stage | program | type | subtype | subsubtype |
|
|
370563 |
1by0   |
cing | recoord | dress | 4-filtered-FRED | Wattos | check | violation | distance |
data_1by0
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 231
_Distance_constraint_stats_list.Viol_count 770
_Distance_constraint_stats_list.Viol_total 996.206
_Distance_constraint_stats_list.Viol_max 0.320
_Distance_constraint_stats_list.Viol_rms 0.0322
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0108
_Distance_constraint_stats_list.Viol_average_violations_only 0.0647
_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 ARG 0.015 0.015 11 0 "[ . 1 . 2]"
1 2 LYS 0.762 0.076 18 0 "[ . 1 . 2]"
1 3 LYS 7.531 0.320 6 0 "[ . 1 . 2]"
1 4 LEU 7.754 0.320 6 0 "[ . 1 . 2]"
1 5 GLU 1.554 0.090 4 0 "[ . 1 . 2]"
1 6 GLU 1.164 0.057 8 0 "[ . 1 . 2]"
1 7 LEU 2.191 0.112 5 0 "[ . 1 . 2]"
1 8 GLU 1.190 0.100 6 0 "[ . 1 . 2]"
1 9 ARG 2.372 0.112 6 0 "[ . 1 . 2]"
1 10 ASP 1.093 0.062 7 0 "[ . 1 . 2]"
1 11 LEU 2.469 0.113 7 0 "[ . 1 . 2]"
1 12 ARG 2.014 0.124 10 0 "[ . 1 . 2]"
1 13 LYS 1.038 0.060 10 0 "[ . 1 . 2]"
1 14 LEU 2.901 0.117 15 0 "[ . 1 . 2]"
1 15 LYS 6.094 0.171 7 0 "[ . 1 . 2]"
1 16 LYS 3.000 0.112 16 0 "[ . 1 . 2]"
1 17 LYS 3.464 0.134 10 0 "[ . 1 . 2]"
1 18 ILE 9.926 0.171 7 0 "[ . 1 . 2]"
1 19 LYS 2.245 0.080 20 0 "[ . 1 . 2]"
1 20 LYS 1.702 0.113 18 0 "[ . 1 . 2]"
1 21 LEU 1.648 0.076 11 0 "[ . 1 . 2]"
1 22 GLU 2.222 0.126 12 0 "[ . 1 . 2]"
1 23 GLU 2.225 0.166 8 0 "[ . 1 . 2]"
1 24 ASP 0.096 0.096 3 0 "[ . 1 . 2]"
1 25 ASN 0.037 0.025 16 0 "[ . 1 . 2]"
1 26 PRO 0.285 0.122 9 0 "[ . 1 . 2]"
1 27 TRP 0.285 0.122 9 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 1 ARG HA 1 2 LYS H 2.300 . 2.800 2.442 2.190 2.815 0.015 11 0 "[ . 1 . 2]" 1
2 1 1 ARG QB 1 2 LYS H 3.400 . 5.000 3.632 2.680 4.015 . 0 0 "[ . 1 . 2]" 1
3 1 2 LYS H 1 2 LYS HA 2.700 . 3.600 2.942 2.925 2.954 . 0 0 "[ . 1 . 2]" 1
4 1 2 LYS H 1 2 LYS QB 2.700 . 3.600 2.407 2.120 2.987 . 0 0 "[ . 1 . 2]" 1
5 1 2 LYS H 1 2 LYS QD 3.400 . 5.000 3.857 2.031 4.547 . 0 0 "[ . 1 . 2]" 1
6 1 2 LYS H 1 2 LYS QG 3.400 . 5.000 2.951 1.771 4.120 0.029 13 0 "[ . 1 . 2]" 1
7 1 2 LYS H 1 3 LYS H 2.700 . 3.600 3.343 3.045 3.583 . 0 0 "[ . 1 . 2]" 1
8 1 2 LYS HA 1 3 LYS H 2.300 . 2.800 2.753 2.615 2.876 0.076 18 0 "[ . 1 . 2]" 1
9 1 2 LYS HA 1 4 LEU H 3.400 . 5.000 2.956 2.903 3.017 . 0 0 "[ . 1 . 2]" 1
10 1 2 LYS HA 1 5 GLU H 3.400 . 5.000 4.401 4.096 4.674 . 0 0 "[ . 1 . 2]" 1
11 1 2 LYS HA 1 6 GLU H 3.400 . 5.000 5.007 4.804 5.057 0.057 8 0 "[ . 1 . 2]" 1
12 1 3 LYS H 1 3 LYS HA 2.300 . 2.800 2.906 2.885 2.926 0.126 3 0 "[ . 1 . 2]" 1
13 1 3 LYS H 1 3 LYS QB 2.300 . 2.800 2.258 2.149 2.342 . 0 0 "[ . 1 . 2]" 1
14 1 3 LYS H 1 3 LYS QD 3.400 . 5.000 3.628 1.797 4.461 0.003 13 0 "[ . 1 . 2]" 1
15 1 3 LYS H 1 3 LYS QG 3.400 . 5.000 3.191 2.438 4.067 . 0 0 "[ . 1 . 2]" 1
16 1 3 LYS H 1 4 LEU H 2.700 . 3.600 2.695 2.635 2.770 . 0 0 "[ . 1 . 2]" 1
17 1 3 LYS H 1 6 GLU QB 3.400 . 5.000 4.293 4.234 4.366 . 0 0 "[ . 1 . 2]" 1
18 1 3 LYS HA 1 4 LEU H 2.300 . 2.800 3.051 2.979 3.120 0.320 6 0 "[ . 1 . 2]" 1
19 1 3 LYS HA 1 5 GLU H 3.400 . 5.000 4.935 4.695 5.064 0.064 12 0 "[ . 1 . 2]" 1
20 1 3 LYS HA 1 6 GLU H 2.700 . 3.600 3.483 3.366 3.586 . 0 0 "[ . 1 . 2]" 1
21 1 4 LEU H 1 4 LEU HA 2.300 . 2.800 2.937 2.935 2.941 0.141 3 0 "[ . 1 . 2]" 1
22 1 4 LEU H 1 4 LEU QB 2.300 . 2.800 2.342 2.308 2.360 . 0 0 "[ . 1 . 2]" 1
23 1 4 LEU H 1 4 LEU QD 3.400 . 5.000 3.539 3.445 3.575 . 0 0 "[ . 1 . 2]" 1
24 1 4 LEU H 1 5 GLU H 2.700 . 3.600 2.672 2.538 2.772 . 0 0 "[ . 1 . 2]" 1
25 1 4 LEU H 1 5 GLU QG 3.400 . 5.000 4.161 3.713 4.552 . 0 0 "[ . 1 . 2]" 1
26 1 4 LEU H 1 6 GLU H 3.400 . 5.000 3.128 3.046 3.245 . 0 0 "[ . 1 . 2]" 1
27 1 4 LEU HA 1 5 GLU H 2.700 . 3.600 3.571 3.559 3.582 . 0 0 "[ . 1 . 2]" 1
28 1 4 LEU HA 1 6 GLU H 3.400 . 5.000 4.304 4.035 4.564 . 0 0 "[ . 1 . 2]" 1
29 1 4 LEU HA 1 7 LEU H 3.400 . 5.000 4.064 3.690 4.571 . 0 0 "[ . 1 . 2]" 1
30 1 4 LEU HA 1 8 GLU H 3.400 . 5.000 4.228 4.000 4.549 . 0 0 "[ . 1 . 2]" 1
31 1 4 LEU QB 1 5 GLU H 2.700 . 3.600 1.954 1.853 2.076 . 0 0 "[ . 1 . 2]" 1
32 1 4 LEU QD 1 5 GLU H 3.400 . 5.000 2.441 1.908 3.052 . 0 0 "[ . 1 . 2]" 1
33 1 4 LEU QD 1 8 GLU H 3.400 . 5.000 3.533 3.263 3.685 . 0 0 "[ . 1 . 2]" 1
34 1 5 GLU H 1 5 GLU HA 2.300 . 2.800 2.862 2.842 2.890 0.090 4 0 "[ . 1 . 2]" 1
35 1 5 GLU H 1 5 GLU QB 2.300 . 2.800 2.354 2.281 2.450 . 0 0 "[ . 1 . 2]" 1
36 1 5 GLU H 1 5 GLU QG 2.700 . 3.600 2.344 1.954 2.538 . 0 0 "[ . 1 . 2]" 1
37 1 5 GLU H 1 6 GLU H 2.300 . 2.800 2.512 2.407 2.569 . 0 0 "[ . 1 . 2]" 1
38 1 5 GLU HA 1 6 GLU H 2.700 . 3.600 3.493 3.460 3.533 . 0 0 "[ . 1 . 2]" 1
39 1 5 GLU HA 1 8 GLU H 2.700 . 3.600 3.492 3.210 3.626 0.026 16 0 "[ . 1 . 2]" 1
40 1 5 GLU HA 1 9 ARG H 3.400 . 5.000 4.206 3.633 4.603 . 0 0 "[ . 1 . 2]" 1
41 1 6 GLU H 1 6 GLU HA 2.300 . 2.800 2.825 2.790 2.847 0.047 15 0 "[ . 1 . 2]" 1
42 1 6 GLU H 1 6 GLU QB 2.300 . 2.800 2.068 2.046 2.134 . 0 0 "[ . 1 . 2]" 1
43 1 6 GLU H 1 6 GLU QG 2.700 . 3.600 3.224 2.935 3.339 . 0 0 "[ . 1 . 2]" 1
44 1 6 GLU H 1 8 GLU H 3.400 . 5.000 4.167 3.784 4.466 . 0 0 "[ . 1 . 2]" 1
45 1 6 GLU HA 1 7 LEU H 2.700 . 3.600 3.586 3.570 3.599 . 0 0 "[ . 1 . 2]" 1
46 1 6 GLU HA 1 9 ARG H 3.400 . 5.000 3.914 3.744 4.140 . 0 0 "[ . 1 . 2]" 1
47 1 6 GLU HA 1 10 ASP H 3.400 . 5.000 4.812 4.318 5.033 0.033 5 0 "[ . 1 . 2]" 1
48 1 6 GLU QB 1 7 LEU H 2.300 . 2.800 2.354 2.136 2.607 . 0 0 "[ . 1 . 2]" 1
49 1 6 GLU QG 1 7 LEU H 3.400 . 5.000 4.250 4.125 4.374 . 0 0 "[ . 1 . 2]" 1
50 1 7 LEU H 1 7 LEU HA 2.300 . 2.800 2.855 2.824 2.887 0.087 5 0 "[ . 1 . 2]" 1
51 1 7 LEU H 1 7 LEU QB 2.300 . 2.800 2.161 2.068 2.218 . 0 0 "[ . 1 . 2]" 1
52 1 7 LEU H 1 7 LEU QD 3.400 . 5.000 2.395 1.886 3.683 . 0 0 "[ . 1 . 2]" 1
53 1 7 LEU H 1 7 LEU HG 2.700 . 3.600 3.651 3.630 3.712 0.112 5 0 "[ . 1 . 2]" 1
54 1 7 LEU H 1 8 GLU H 2.300 . 2.800 2.737 2.540 2.817 0.017 2 0 "[ . 1 . 2]" 1
55 1 7 LEU HA 1 8 GLU H 2.700 . 3.600 3.580 3.519 3.604 0.004 16 0 "[ . 1 . 2]" 1
56 1 7 LEU HA 1 10 ASP H 2.700 . 3.600 2.773 2.640 2.861 . 0 0 "[ . 1 . 2]" 1
57 1 7 LEU HA 1 10 ASP HB2 2.700 . 3.600 2.177 1.883 2.456 . 0 0 "[ . 1 . 2]" 1
58 1 7 LEU HA 1 10 ASP HB3 2.700 . 3.600 3.381 2.775 3.605 0.005 17 0 "[ . 1 . 2]" 1
59 1 7 LEU HA 1 11 LEU H 3.400 . 5.000 4.239 3.883 4.524 . 0 0 "[ . 1 . 2]" 1
60 1 7 LEU QB 1 8 GLU H 2.700 . 3.600 2.588 2.411 2.911 . 0 0 "[ . 1 . 2]" 1
61 1 7 LEU QD 1 10 ASP H 3.400 . 5.000 3.533 3.013 3.733 . 0 0 "[ . 1 . 2]" 1
62 1 8 GLU H 1 8 GLU HA 2.300 . 2.800 2.771 2.756 2.797 . 0 0 "[ . 1 . 2]" 1
63 1 8 GLU H 1 8 GLU QB 2.700 . 3.600 2.275 2.129 2.605 . 0 0 "[ . 1 . 2]" 1
64 1 8 GLU H 1 8 GLU QG 2.700 . 3.600 2.806 1.981 3.305 . 0 0 "[ . 1 . 2]" 1
65 1 8 GLU H 1 9 ARG H 2.300 . 2.800 2.816 2.769 2.844 0.044 19 0 "[ . 1 . 2]" 1
66 1 8 GLU HA 1 9 ARG H 3.400 . 5.000 3.495 3.469 3.550 . 0 0 "[ . 1 . 2]" 1
67 1 8 GLU HA 1 10 ASP H 3.400 . 5.000 4.579 4.469 4.699 . 0 0 "[ . 1 . 2]" 1
68 1 8 GLU HA 1 11 LEU H 2.700 . 3.600 3.623 3.461 3.700 0.100 6 0 "[ . 1 . 2]" 1
69 1 8 GLU HA 1 12 ARG H 3.400 . 5.000 4.726 3.921 5.017 0.017 13 0 "[ . 1 . 2]" 1
70 1 8 GLU QB 1 9 ARG H 3.400 . 5.000 3.041 2.651 3.545 . 0 0 "[ . 1 . 2]" 1
71 1 8 GLU QG 1 9 ARG H 3.400 . 5.000 3.435 1.934 4.578 . 0 0 "[ . 1 . 2]" 1
72 1 9 ARG H 1 9 ARG HA 2.300 . 2.800 2.901 2.875 2.912 0.112 6 0 "[ . 1 . 2]" 1
73 1 9 ARG H 1 9 ARG QB 2.300 . 2.800 2.158 2.079 2.277 . 0 0 "[ . 1 . 2]" 1
74 1 9 ARG H 1 9 ARG QD 3.400 . 5.000 4.280 3.519 4.549 . 0 0 "[ . 1 . 2]" 1
75 1 9 ARG H 1 9 ARG QG 2.700 . 3.600 2.960 2.526 3.245 . 0 0 "[ . 1 . 2]" 1
76 1 9 ARG H 1 10 ASP H 2.300 . 2.800 2.480 2.411 2.601 . 0 0 "[ . 1 . 2]" 1
77 1 9 ARG H 1 11 LEU H 3.400 . 5.000 3.879 3.737 4.088 . 0 0 "[ . 1 . 2]" 1
78 1 9 ARG HA 1 10 ASP H 2.700 . 3.600 3.556 3.540 3.569 . 0 0 "[ . 1 . 2]" 1
79 1 9 ARG HA 1 12 ARG H 3.400 . 5.000 3.274 3.135 3.546 . 0 0 "[ . 1 . 2]" 1
80 1 9 ARG HA 1 13 LYS H 3.400 . 5.000 4.319 3.993 4.627 . 0 0 "[ . 1 . 2]" 1
81 1 9 ARG QB 1 10 ASP H 2.300 . 2.800 2.581 2.451 2.679 . 0 0 "[ . 1 . 2]" 1
82 1 9 ARG QG 1 10 ASP H 3.400 . 5.000 4.287 4.077 4.375 . 0 0 "[ . 1 . 2]" 1
83 1 10 ASP H 1 10 ASP HA 2.300 . 2.800 2.831 2.790 2.862 0.062 7 0 "[ . 1 . 2]" 1
84 1 10 ASP H 1 10 ASP QB 2.700 . 3.600 2.094 2.055 2.224 . 0 0 "[ . 1 . 2]" 1
85 1 10 ASP H 1 11 LEU H 2.300 . 2.800 2.738 2.625 2.839 0.039 8 0 "[ . 1 . 2]" 1
86 1 10 ASP H 1 12 ARG H 3.400 . 5.000 4.245 3.976 4.373 . 0 0 "[ . 1 . 2]" 1
87 1 10 ASP HA 1 11 LEU H 3.400 . 5.000 3.512 3.448 3.597 . 0 0 "[ . 1 . 2]" 1
88 1 10 ASP HA 1 12 ARG H 3.400 . 5.000 4.293 4.149 4.532 . 0 0 "[ . 1 . 2]" 1
89 1 10 ASP HA 1 13 LYS H 2.700 . 3.600 3.238 3.083 3.536 . 0 0 "[ . 1 . 2]" 1
90 1 10 ASP HA 1 13 LYS HB2 2.700 . 3.600 2.258 1.942 2.580 . 0 0 "[ . 1 . 2]" 1
91 1 10 ASP HA 1 13 LYS HB3 2.700 . 3.600 3.438 2.811 3.634 0.034 6 0 "[ . 1 . 2]" 1
92 1 10 ASP HA 1 13 LYS QD 2.700 . 3.600 2.688 1.941 3.308 . 0 0 "[ . 1 . 2]" 1
93 1 10 ASP HA 1 14 LEU H 3.400 . 5.000 4.927 4.606 5.053 0.053 2 0 "[ . 1 . 2]" 1
94 1 10 ASP HB2 1 11 LEU H 2.700 . 3.600 3.470 2.988 3.618 0.018 19 0 "[ . 1 . 2]" 1
95 1 10 ASP HB3 1 11 LEU H 2.700 . 3.600 3.156 2.456 3.535 . 0 0 "[ . 1 . 2]" 1
96 1 11 LEU H 1 11 LEU HA 2.300 . 2.800 2.885 2.860 2.913 0.113 7 0 "[ . 1 . 2]" 1
97 1 11 LEU H 1 11 LEU QB 2.300 . 2.800 2.268 2.229 2.529 . 0 0 "[ . 1 . 2]" 1
98 1 11 LEU H 1 11 LEU QD 3.400 . 5.000 3.187 2.807 3.303 . 0 0 "[ . 1 . 2]" 1
99 1 11 LEU H 1 11 LEU HG 2.300 . 2.800 2.670 1.885 2.803 0.003 14 0 "[ . 1 . 2]" 1
100 1 11 LEU H 1 12 ARG H 2.300 . 2.800 2.487 2.410 2.557 . 0 0 "[ . 1 . 2]" 1
101 1 11 LEU H 1 12 ARG QB 3.400 . 5.000 4.231 4.196 4.265 . 0 0 "[ . 1 . 2]" 1
102 1 11 LEU H 1 13 LYS H 3.400 . 5.000 3.764 3.614 3.993 . 0 0 "[ . 1 . 2]" 1
103 1 11 LEU HA 1 12 ARG H 2.700 . 3.600 3.519 3.492 3.544 . 0 0 "[ . 1 . 2]" 1
104 1 11 LEU HA 1 13 LYS H 3.400 . 5.000 4.115 3.864 4.340 . 0 0 "[ . 1 . 2]" 1
105 1 11 LEU HA 1 14 LEU H 3.400 . 5.000 3.917 3.552 4.177 . 0 0 "[ . 1 . 2]" 1
106 1 11 LEU QD 1 12 ARG H 2.700 . 3.600 2.718 2.190 2.829 . 0 0 "[ . 1 . 2]" 1
107 1 12 ARG H 1 12 ARG HA 2.300 . 2.800 2.894 2.860 2.924 0.124 10 0 "[ . 1 . 2]" 1
108 1 12 ARG H 1 12 ARG QB 2.300 . 2.800 2.099 2.056 2.161 . 0 0 "[ . 1 . 2]" 1
109 1 12 ARG H 1 12 ARG QD 3.400 . 5.000 4.186 3.498 4.560 . 0 0 "[ . 1 . 2]" 1
110 1 12 ARG H 1 12 ARG QG 2.700 . 3.600 3.095 2.895 3.293 . 0 0 "[ . 1 . 2]" 1
111 1 12 ARG H 1 13 LYS H 2.300 . 2.800 2.436 2.307 2.607 . 0 0 "[ . 1 . 2]" 1
112 1 12 ARG HA 1 13 LYS H 2.700 . 3.600 3.476 3.413 3.542 . 0 0 "[ . 1 . 2]" 1
113 1 12 ARG HA 1 15 LYS H 2.700 . 3.600 3.531 3.285 3.637 0.037 10 0 "[ . 1 . 2]" 1
114 1 13 LYS H 1 13 LYS HA 2.300 . 2.800 2.824 2.790 2.860 0.060 10 0 "[ . 1 . 2]" 1
115 1 13 LYS H 1 13 LYS QB 2.300 . 2.800 2.105 2.053 2.263 . 0 0 "[ . 1 . 2]" 1
116 1 13 LYS H 1 13 LYS QG 3.400 . 5.000 3.698 3.242 3.974 . 0 0 "[ . 1 . 2]" 1
117 1 13 LYS H 1 14 LEU H 2.300 . 2.800 2.722 2.585 2.804 0.004 11 0 "[ . 1 . 2]" 1
118 1 13 LYS H 1 15 LYS H 3.400 . 5.000 4.900 4.657 5.031 0.031 17 0 "[ . 1 . 2]" 1
119 1 13 LYS HA 1 14 LEU H 2.700 . 3.600 3.506 3.434 3.551 . 0 0 "[ . 1 . 2]" 1
120 1 13 LYS HA 1 16 LYS H 3.400 . 5.000 3.796 3.462 3.994 . 0 0 "[ . 1 . 2]" 1
121 1 13 LYS HA 1 17 LYS H 3.400 . 5.000 5.011 4.933 5.055 0.055 14 0 "[ . 1 . 2]" 1
122 1 13 LYS QB 1 14 LEU H 2.700 . 3.600 2.858 2.586 3.108 . 0 0 "[ . 1 . 2]" 1
123 1 14 LEU H 1 14 LEU HA 2.300 . 2.800 2.891 2.852 2.917 0.117 15 0 "[ . 1 . 2]" 1
124 1 14 LEU H 1 14 LEU QB 2.300 . 2.800 2.138 2.071 2.231 . 0 0 "[ . 1 . 2]" 1
125 1 14 LEU H 1 14 LEU QD 3.400 . 5.000 3.031 2.085 3.662 . 0 0 "[ . 1 . 2]" 1
126 1 14 LEU H 1 15 LYS H 2.300 . 2.800 2.839 2.676 2.875 0.075 8 0 "[ . 1 . 2]" 1
127 1 14 LEU H 1 16 LYS H 3.400 . 5.000 3.687 3.518 4.067 . 0 0 "[ . 1 . 2]" 1
128 1 14 LEU HA 1 15 LYS H 2.700 . 3.600 3.569 3.557 3.583 . 0 0 "[ . 1 . 2]" 1
129 1 14 LEU HA 1 17 LYS H 3.400 . 5.000 3.521 3.372 3.708 . 0 0 "[ . 1 . 2]" 1
130 1 14 LEU HA 1 18 ILE H 3.400 . 5.000 3.876 3.716 4.104 . 0 0 "[ . 1 . 2]" 1
131 1 14 LEU QB 1 15 LYS H 3.400 . 5.000 2.165 1.923 2.457 . 0 0 "[ . 1 . 2]" 1
132 1 15 LYS H 1 15 LYS HA 2.300 . 2.800 2.748 2.728 2.776 . 0 0 "[ . 1 . 2]" 1
133 1 15 LYS H 1 15 LYS QB 2.300 . 2.800 2.191 2.092 2.305 . 0 0 "[ . 1 . 2]" 1
134 1 15 LYS H 1 15 LYS QG 3.400 . 5.000 3.252 2.477 3.996 . 0 0 "[ . 1 . 2]" 1
135 1 15 LYS H 1 16 LYS H 2.300 . 2.800 2.882 2.847 2.912 0.112 16 0 "[ . 1 . 2]" 1
136 1 15 LYS H 1 18 ILE MD 3.400 . 5.000 4.038 3.911 4.089 . 0 0 "[ . 1 . 2]" 1
137 1 15 LYS H 1 18 ILE MG 3.400 . 5.000 2.911 2.830 3.141 . 0 0 "[ . 1 . 2]" 1
138 1 15 LYS HA 1 16 LYS H 2.700 . 3.600 3.493 3.461 3.546 . 0 0 "[ . 1 . 2]" 1
139 1 15 LYS HA 1 17 LYS H 3.400 . 5.000 4.481 4.217 4.616 . 0 0 "[ . 1 . 2]" 1
140 1 15 LYS HA 1 18 ILE H 2.700 . 3.600 3.627 3.592 3.660 0.060 16 0 "[ . 1 . 2]" 1
141 1 15 LYS HA 1 18 ILE MD 2.700 . 3.600 2.526 1.932 2.808 . 0 0 "[ . 1 . 2]" 1
142 1 15 LYS HA 1 18 ILE QG 3.400 . 5.000 3.239 3.004 4.123 . 0 0 "[ . 1 . 2]" 1
143 1 15 LYS HA 1 18 ILE MG 2.700 . 3.600 1.659 1.629 1.773 0.171 7 0 "[ . 1 . 2]" 1
144 1 15 LYS HA 1 19 LYS H 3.400 . 5.000 2.458 2.054 2.853 . 0 0 "[ . 1 . 2]" 1
145 1 16 LYS H 1 16 LYS HA 2.300 . 2.800 2.836 2.807 2.855 0.055 7 0 "[ . 1 . 2]" 1
146 1 16 LYS H 1 16 LYS QB 2.300 . 2.800 2.121 2.067 2.183 . 0 0 "[ . 1 . 2]" 1
147 1 16 LYS H 1 16 LYS QG 2.700 . 3.600 3.068 2.832 3.314 . 0 0 "[ . 1 . 2]" 1
148 1 16 LYS H 1 17 LYS H 2.300 . 2.800 2.832 2.798 2.862 0.062 10 0 "[ . 1 . 2]" 1
149 1 16 LYS H 1 18 ILE H 3.400 . 5.000 4.221 4.134 4.584 . 0 0 "[ . 1 . 2]" 1
150 1 16 LYS HA 1 17 LYS H 2.700 . 3.600 3.572 3.548 3.581 . 0 0 "[ . 1 . 2]" 1
151 1 16 LYS HA 1 19 LYS H 3.400 . 5.000 4.525 4.317 4.751 . 0 0 "[ . 1 . 2]" 1
152 1 16 LYS HA 1 20 LYS H 3.400 . 5.000 4.679 4.396 4.895 . 0 0 "[ . 1 . 2]" 1
153 1 16 LYS QB 1 17 LYS H 2.700 . 3.600 2.701 2.451 3.281 . 0 0 "[ . 1 . 2]" 1
154 1 17 LYS H 1 17 LYS HA 2.300 . 2.800 2.923 2.906 2.934 0.134 10 0 "[ . 1 . 2]" 1
155 1 17 LYS H 1 17 LYS QB 2.300 . 2.800 2.159 2.104 2.255 . 0 0 "[ . 1 . 2]" 1
156 1 17 LYS H 1 17 LYS QG 3.400 . 5.000 3.478 2.828 4.017 . 0 0 "[ . 1 . 2]" 1
157 1 17 LYS H 1 18 ILE H 2.300 . 2.800 2.512 2.427 2.621 . 0 0 "[ . 1 . 2]" 1
158 1 17 LYS H 1 18 ILE MG 3.400 . 5.000 3.098 2.998 3.210 . 0 0 "[ . 1 . 2]" 1
159 1 17 LYS HA 1 18 ILE H 2.700 . 3.600 3.580 3.571 3.598 . 0 0 "[ . 1 . 2]" 1
160 1 17 LYS HA 1 20 LYS H 3.400 . 5.000 3.461 3.260 3.786 . 0 0 "[ . 1 . 2]" 1
161 1 17 LYS HA 1 21 LEU H 3.400 . 5.000 4.340 4.000 4.682 . 0 0 "[ . 1 . 2]" 1
162 1 17 LYS QB 1 18 ILE H 2.300 . 2.800 2.530 2.327 2.624 . 0 0 "[ . 1 . 2]" 1
163 1 18 ILE H 1 18 ILE HA 2.300 . 2.800 2.812 2.798 2.827 0.027 18 0 "[ . 1 . 2]" 1
164 1 18 ILE H 1 18 ILE HB 2.300 . 2.800 2.933 2.878 2.968 0.168 19 0 "[ . 1 . 2]" 1
165 1 18 ILE H 1 18 ILE MD 3.400 . 5.000 3.999 3.547 4.111 . 0 0 "[ . 1 . 2]" 1
166 1 18 ILE H 1 18 ILE QG 3.000 . 4.000 3.778 3.730 3.940 . 0 0 "[ . 1 . 2]" 1
167 1 18 ILE H 1 18 ILE MG 2.700 . 3.600 1.689 1.659 1.723 0.141 17 0 "[ . 1 . 2]" 1
168 1 18 ILE H 1 19 LYS H 2.300 . 2.800 2.853 2.813 2.878 0.078 19 0 "[ . 1 . 2]" 1
169 1 18 ILE H 1 20 LYS H 3.400 . 5.000 3.848 3.730 3.929 . 0 0 "[ . 1 . 2]" 1
170 1 18 ILE HA 1 19 LYS H 2.700 . 3.600 3.583 3.573 3.598 . 0 0 "[ . 1 . 2]" 1
171 1 18 ILE HA 1 20 LYS H 3.400 . 5.000 3.919 3.706 4.186 . 0 0 "[ . 1 . 2]" 1
172 1 18 ILE HA 1 21 LEU H 2.700 . 3.600 3.466 3.109 3.660 0.060 17 0 "[ . 1 . 2]" 1
173 1 18 ILE HA 1 21 LEU QB 3.400 . 5.000 3.508 2.903 4.232 . 0 0 "[ . 1 . 2]" 1
174 1 18 ILE HA 1 21 LEU HG 2.700 . 3.600 3.244 2.502 3.536 . 0 0 "[ . 1 . 2]" 1
175 1 18 ILE HA 1 22 GLU H 3.400 . 5.000 4.387 3.935 4.692 . 0 0 "[ . 1 . 2]" 1
176 1 18 ILE MD 1 19 LYS H 3.400 . 5.000 3.318 1.841 3.674 . 0 0 "[ . 1 . 2]" 1
177 1 18 ILE QG 1 19 LYS H 3.400 . 5.000 2.542 2.322 3.270 . 0 0 "[ . 1 . 2]" 1
178 1 18 ILE MG 1 19 LYS H 3.400 . 5.000 1.858 1.749 1.975 0.051 18 0 "[ . 1 . 2]" 1
179 1 18 ILE MG 1 20 LYS H 3.400 . 5.000 3.902 3.782 3.947 . 0 0 "[ . 1 . 2]" 1
180 1 19 LYS H 1 19 LYS HA 2.300 . 2.800 2.843 2.805 2.880 0.080 20 0 "[ . 1 . 2]" 1
181 1 19 LYS H 1 19 LYS QB 2.300 . 2.800 2.219 2.121 2.288 . 0 0 "[ . 1 . 2]" 1
182 1 19 LYS H 1 19 LYS QD 3.400 . 5.000 4.228 3.508 4.499 . 0 0 "[ . 1 . 2]" 1
183 1 19 LYS H 1 19 LYS QG 3.400 . 5.000 3.625 2.664 4.053 . 0 0 "[ . 1 . 2]" 1
184 1 19 LYS H 1 20 LYS H 2.300 . 2.800 2.650 2.539 2.772 . 0 0 "[ . 1 . 2]" 1
185 1 19 LYS HA 1 20 LYS H 2.700 . 3.600 3.462 3.402 3.518 . 0 0 "[ . 1 . 2]" 1
186 1 19 LYS HA 1 22 GLU H 2.700 . 3.600 3.549 3.332 3.660 0.060 7 0 "[ . 1 . 2]" 1
187 1 19 LYS HA 1 23 GLU H 3.400 . 5.000 4.629 4.019 5.030 0.030 14 0 "[ . 1 . 2]" 1
188 1 20 LYS H 1 20 LYS HA 2.300 . 2.800 2.885 2.853 2.913 0.113 18 0 "[ . 1 . 2]" 1
189 1 20 LYS H 1 20 LYS QB 2.300 . 2.800 2.167 2.058 2.282 . 0 0 "[ . 1 . 2]" 1
190 1 20 LYS H 1 20 LYS QG 3.400 . 5.000 3.685 3.086 4.049 . 0 0 "[ . 1 . 2]" 1
191 1 20 LYS H 1 21 LEU H 2.300 . 2.800 2.642 2.435 2.790 . 0 0 "[ . 1 . 2]" 1
192 1 20 LYS H 1 22 GLU H 3.400 . 5.000 3.990 3.868 4.132 . 0 0 "[ . 1 . 2]" 1
193 1 20 LYS HA 1 21 LEU H 2.700 . 3.600 3.574 3.547 3.601 0.001 17 0 "[ . 1 . 2]" 1
194 1 20 LYS HA 1 23 GLU H 3.400 . 5.000 3.536 3.033 4.015 . 0 0 "[ . 1 . 2]" 1
195 1 20 LYS QB 1 21 LEU H 3.400 . 5.000 2.476 2.198 2.737 . 0 0 "[ . 1 . 2]" 1
196 1 21 LEU H 1 21 LEU HA 2.300 . 2.800 2.838 2.790 2.876 0.076 11 0 "[ . 1 . 2]" 1
197 1 21 LEU H 1 21 LEU QB 2.300 . 2.800 2.261 2.169 2.464 . 0 0 "[ . 1 . 2]" 1
198 1 21 LEU H 1 21 LEU QD 3.400 . 5.000 3.144 2.767 3.300 . 0 0 "[ . 1 . 2]" 1
199 1 21 LEU H 1 21 LEU HG 2.700 . 3.600 2.630 1.994 2.955 . 0 0 "[ . 1 . 2]" 1
200 1 21 LEU H 1 22 GLU H 2.300 . 2.800 2.708 2.583 2.816 0.016 4 0 "[ . 1 . 2]" 1
201 1 21 LEU HA 1 22 GLU H 2.700 . 3.600 3.539 3.523 3.568 . 0 0 "[ . 1 . 2]" 1
202 1 21 LEU QB 1 22 GLU H 2.700 . 3.600 3.364 3.302 3.419 . 0 0 "[ . 1 . 2]" 1
203 1 21 LEU QD 1 22 GLU H 2.700 . 3.600 2.516 1.951 2.786 . 0 0 "[ . 1 . 2]" 1
204 1 21 LEU HG 1 22 GLU H 2.700 . 3.600 1.775 1.756 1.862 0.044 14 0 "[ . 1 . 2]" 1
205 1 22 GLU H 1 22 GLU HA 2.300 . 2.800 2.870 2.798 2.926 0.126 12 0 "[ . 1 . 2]" 1
206 1 22 GLU H 1 22 GLU QB 2.700 . 3.600 2.362 2.116 2.807 . 0 0 "[ . 1 . 2]" 1
207 1 22 GLU H 1 22 GLU QG 2.700 . 3.600 2.545 1.808 3.095 . 0 0 "[ . 1 . 2]" 1
208 1 22 GLU H 1 23 GLU H 2.300 . 2.800 2.650 2.351 2.840 0.040 5 0 "[ . 1 . 2]" 1
209 1 22 GLU HA 1 23 GLU H 2.700 . 3.600 3.413 3.151 3.580 . 0 0 "[ . 1 . 2]" 1
210 1 23 GLU H 1 23 GLU HA 2.300 . 2.800 2.900 2.828 2.966 0.166 8 0 "[ . 1 . 2]" 1
211 1 23 GLU H 1 23 GLU QB 2.300 . 2.800 2.280 2.082 2.627 . 0 0 "[ . 1 . 2]" 1
212 1 23 GLU H 1 23 GLU QG 3.400 . 5.000 3.627 2.270 4.324 . 0 0 "[ . 1 . 2]" 1
213 1 23 GLU H 1 24 ASP QB 3.400 . 5.000 4.295 3.762 4.553 . 0 0 "[ . 1 . 2]" 1
214 1 23 GLU HA 1 24 ASP H 2.700 . 3.600 3.356 2.518 3.578 . 0 0 "[ . 1 . 2]" 1
215 1 23 GLU HA 1 25 ASN H 3.400 . 5.000 4.243 3.214 5.025 0.025 16 0 "[ . 1 . 2]" 1
216 1 23 GLU QB 1 24 ASP H 2.700 . 3.600 2.329 1.704 2.921 0.096 3 0 "[ . 1 . 2]" 1
217 1 24 ASP H 1 24 ASP QB 2.700 . 3.600 2.749 2.055 3.153 . 0 0 "[ . 1 . 2]" 1
218 1 24 ASP HB2 1 25 ASN H 3.400 . 5.000 4.282 3.165 4.690 . 0 0 "[ . 1 . 2]" 1
219 1 24 ASP HB3 1 25 ASN H 3.400 . 5.000 3.707 1.967 4.403 . 0 0 "[ . 1 . 2]" 1
220 1 25 ASN H 1 25 ASN QB 2.300 . 2.800 2.261 2.080 2.534 . 0 0 "[ . 1 . 2]" 1
221 1 25 ASN H 1 26 PRO QD 3.400 . 5.000 4.263 4.213 4.306 . 0 0 "[ . 1 . 2]" 1
222 1 25 ASN HA 1 26 PRO HD2 2.700 . 3.600 2.519 2.274 2.800 . 0 0 "[ . 1 . 2]" 1
223 1 25 ASN HA 1 26 PRO HD3 2.700 . 3.600 1.962 1.896 2.094 . 0 0 "[ . 1 . 2]" 1
224 1 25 ASN QB 1 26 PRO QD 3.400 . 5.000 2.316 1.825 3.200 . 0 0 "[ . 1 . 2]" 1
225 1 25 ASN QB 1 27 TRP H 3.400 . 5.000 4.014 3.578 4.542 . 0 0 "[ . 1 . 2]" 1
226 1 26 PRO HB2 1 27 TRP H 2.700 . 3.600 2.265 2.007 2.623 . 0 0 "[ . 1 . 2]" 1
227 1 26 PRO HB3 1 27 TRP H 2.700 . 3.600 3.572 3.441 3.722 0.122 9 0 "[ . 1 . 2]" 1
228 1 26 PRO QD 1 27 TRP H 3.400 . 5.000 2.844 2.472 3.095 . 0 0 "[ . 1 . 2]" 1
229 1 26 PRO QG 1 27 TRP H 2.700 . 3.600 1.944 1.918 1.980 . 0 0 "[ . 1 . 2]" 1
230 1 27 TRP H 1 27 TRP HA 2.700 . 3.600 2.894 2.366 2.994 . 0 0 "[ . 1 . 2]" 1
231 1 27 TRP H 1 27 TRP QB 2.700 . 3.600 2.643 2.191 3.199 . 0 0 "[ . 1 . 2]" 1
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