NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
390278 |
1oeg   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1oeg
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 236
_Distance_constraint_stats_list.Viol_count 90
_Distance_constraint_stats_list.Viol_total 9.807
_Distance_constraint_stats_list.Viol_max 0.108
_Distance_constraint_stats_list.Viol_rms 0.0087
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0017
_Distance_constraint_stats_list.Viol_average_violations_only 0.0218
_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 PRO 0.000 0.000 . 0 "[ .]"
1 2 LEU 0.210 0.051 1 0 "[ .]"
1 3 VAL 0.178 0.059 3 0 "[ .]"
1 4 GLU 0.136 0.041 4 0 "[ .]"
1 5 ASP 0.043 0.029 3 0 "[ .]"
1 6 MET 0.122 0.032 4 0 "[ .]"
1 7 GLN 0.107 0.045 1 0 "[ .]"
1 8 ARG 0.108 0.026 5 0 "[ .]"
1 9 GLN 0.000 0.000 . 0 "[ .]"
1 10 TRP 0.283 0.090 4 0 "[ .]"
1 11 ALA 0.001 0.001 3 0 "[ .]"
1 12 GLY 0.000 0.000 . 0 "[ .]"
1 13 LEU 0.114 0.096 4 0 "[ .]"
1 14 VAL 0.164 0.091 4 0 "[ .]"
1 15 GLU 0.106 0.041 3 0 "[ .]"
1 16 LYS 0.168 0.034 3 0 "[ .]"
1 17 VAL 0.000 0.000 4 0 "[ .]"
1 18 GLN 0.306 0.108 3 0 "[ .]"
1 19 ALA 0.033 0.016 3 0 "[ .]"
1 20 ALA 0.006 0.006 2 0 "[ .]"
1 21 VAL 0.029 0.025 2 0 "[ .]"
1 22 GLY 0.081 0.025 2 0 "[ .]"
1 23 THR 0.000 0.000 . 0 "[ .]"
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 PRO HA 1 2 LEU H 2.500 . 2.800 2.539 2.258 2.743 . 0 0 "[ .]" 1
2 1 1 PRO QB 1 2 LEU H 5.000 . 6.000 3.258 2.009 3.957 . 0 0 "[ .]" 1
3 1 1 PRO QG 1 2 LEU H 5.000 . 6.000 4.200 3.879 4.638 . 0 0 "[ .]" 1
4 1 2 LEU H 1 2 LEU HB2 2.341 . 3.150 2.666 2.418 2.906 . 0 0 "[ .]" 1
5 1 2 LEU H 1 2 LEU HB3 2.341 . 3.150 2.714 2.502 2.899 . 0 0 "[ .]" 1
6 1 2 LEU H 1 2 LEU MD2 5.000 . 6.500 4.369 4.200 4.656 . 0 0 "[ .]" 1
7 1 2 LEU H 1 3 VAL H 3.500 . 3.800 2.797 2.358 3.454 . 0 0 "[ .]" 1
8 1 2 LEU HA 1 2 LEU HB2 2.500 . 3.030 2.626 2.508 2.738 . 0 0 "[ .]" 1
9 1 2 LEU HA 1 2 LEU HB3 2.500 . 3.030 3.072 3.052 3.081 0.051 1 0 "[ .]" 1
10 1 2 LEU HA 1 2 LEU MD1 3.668 . 5.150 2.798 1.944 3.861 . 0 0 "[ .]" 1
11 1 2 LEU HA 1 2 LEU MD2 3.500 . 5.150 3.187 1.958 4.057 . 0 0 "[ .]" 1
12 1 2 LEU HA 1 3 VAL H 2.500 . 3.800 3.209 2.764 3.522 . 0 0 "[ .]" 1
13 1 2 LEU HA 1 5 ASP H 5.000 . 5.100 3.899 3.378 4.386 . 0 0 "[ .]" 1
14 1 2 LEU HA 1 5 ASP QB 3.500 . 4.900 3.521 2.485 4.102 . 0 0 "[ .]" 1
15 1 2 LEU HB2 1 3 VAL H 3.500 . 4.580 3.959 3.355 4.530 . 0 0 "[ .]" 1
16 1 2 LEU HB3 1 3 VAL H 3.389 . 4.580 3.081 1.938 4.209 . 0 0 "[ .]" 1
17 1 3 VAL H 1 3 VAL HA 2.500 . 3.000 2.883 2.390 3.032 0.032 5 0 "[ .]" 1
18 1 3 VAL H 1 3 VAL HB 2.500 . 3.100 2.582 2.258 2.925 . 0 0 "[ .]" 1
19 1 3 VAL H 1 3 VAL MG1 2.500 . 4.900 3.341 2.357 3.977 . 0 0 "[ .]" 1
20 1 3 VAL H 1 3 VAL MG2 4.248 . 5.000 3.669 3.301 3.904 . 0 0 "[ .]" 1
21 1 3 VAL H 1 4 GLU H 2.500 . 2.800 2.375 2.010 2.812 0.012 4 0 "[ .]" 1
22 1 3 VAL HA 1 3 VAL HB 2.500 . 3.000 2.838 2.584 3.059 0.059 3 0 "[ .]" 1
23 1 3 VAL HA 1 3 VAL MG1 3.500 . 5.000 3.142 2.819 3.386 . 0 0 "[ .]" 1
24 1 3 VAL HA 1 4 GLU H 2.500 . 3.800 3.390 2.915 3.534 . 0 0 "[ .]" 1
25 1 3 VAL HA 1 5 ASP H 5.000 . 5.060 4.282 3.533 4.938 . 0 0 "[ .]" 1
26 1 3 VAL HA 1 6 MET H 5.000 . 5.000 4.127 3.534 4.531 . 0 0 "[ .]" 1
27 1 3 VAL HA 1 6 MET HB2 5.000 . 5.300 4.120 3.268 5.268 . 0 0 "[ .]" 1
28 1 3 VAL HB 1 4 GLU H 3.500 . 4.350 3.424 2.527 4.383 0.033 4 0 "[ .]" 1
29 1 3 VAL MG2 1 4 GLU H 5.000 . 6.500 4.172 4.030 4.509 . 0 0 "[ .]" 1
30 1 4 GLU H 1 4 GLU HA 2.500 . 2.980 2.986 2.945 3.021 0.041 4 0 "[ .]" 1
31 1 4 GLU H 1 4 GLU QB 2.500 . 3.800 2.406 2.148 2.843 . 0 0 "[ .]" 1
32 1 4 GLU H 1 4 GLU QG 3.500 . 4.800 3.381 1.895 4.222 . 0 0 "[ .]" 1
33 1 4 GLU HA 1 4 GLU QB 2.500 . 3.800 2.452 2.194 2.612 . 0 0 "[ .]" 1
34 1 4 GLU HA 1 4 GLU QG 3.500 . 4.800 2.590 2.224 3.252 . 0 0 "[ .]" 1
35 1 4 GLU HA 1 5 ASP H 2.500 . 3.800 3.388 2.942 3.546 . 0 0 "[ .]" 1
36 1 4 GLU HA 1 7 GLN H 5.000 . 5.000 4.328 3.956 4.855 . 0 0 "[ .]" 1
37 1 4 GLU HA 1 7 GLN QB 3.500 . 4.900 3.097 2.323 3.748 . 0 0 "[ .]" 1
38 1 4 GLU QB 1 5 ASP H 2.500 . 4.100 3.007 2.405 3.741 . 0 0 "[ .]" 1
39 1 4 GLU QG 1 5 ASP H 5.000 . 6.000 4.030 2.777 4.814 . 0 0 "[ .]" 1
40 1 5 ASP H 1 5 ASP HA 2.500 . 2.990 2.948 2.868 3.019 0.029 3 0 "[ .]" 1
41 1 5 ASP H 1 5 ASP QB 2.500 . 3.800 2.433 2.237 2.848 . 0 0 "[ .]" 1
42 1 5 ASP H 1 6 MET H 2.500 . 2.800 2.570 2.251 2.806 0.006 3 0 "[ .]" 1
43 1 5 ASP HA 1 5 ASP QB 2.500 . 3.800 2.477 2.357 2.599 . 0 0 "[ .]" 1
44 1 5 ASP HA 1 6 MET H 2.500 . 3.800 3.206 2.750 3.483 . 0 0 "[ .]" 1
45 1 5 ASP HA 1 7 GLN H 5.000 . 5.000 3.661 3.473 3.816 . 0 0 "[ .]" 1
46 1 5 ASP HA 1 8 ARG H 5.000 . 5.300 5.248 5.194 5.306 0.006 3 0 "[ .]" 1
47 1 5 ASP HA 1 8 ARG QB 5.000 . 6.500 4.077 3.697 4.279 . 0 0 "[ .]" 1
48 1 5 ASP QB 1 6 MET H 3.500 . 5.000 3.239 2.815 3.888 . 0 0 "[ .]" 1
49 1 6 MET H 1 6 MET HA 2.500 . 3.020 3.031 2.987 3.052 0.032 4 0 "[ .]" 1
50 1 6 MET H 1 6 MET HB2 2.500 . 3.800 2.744 2.481 3.231 . 0 0 "[ .]" 1
51 1 6 MET H 1 6 MET HB3 2.500 . 3.800 3.452 2.891 3.735 . 0 0 "[ .]" 1
52 1 6 MET H 1 6 MET HG2 5.000 . 5.000 4.249 3.023 4.914 . 0 0 "[ .]" 1
53 1 6 MET H 1 6 MET HG3 5.000 . 5.000 4.332 3.214 4.998 . 0 0 "[ .]" 1
54 1 6 MET H 1 7 GLN H 2.500 . 2.800 2.556 2.119 2.804 0.004 5 0 "[ .]" 1
55 1 6 MET H 1 8 ARG H 5.000 . 5.000 4.831 4.404 5.011 0.011 4 0 "[ .]" 1
56 1 6 MET HA 1 7 GLN H 2.500 . 3.800 2.826 2.795 2.906 . 0 0 "[ .]" 1
57 1 6 MET HA 1 8 ARG H 5.000 . 5.000 3.819 3.544 4.187 . 0 0 "[ .]" 1
58 1 6 MET HA 1 10 TRP HD1 5.000 . 5.150 4.386 3.950 4.822 . 0 0 "[ .]" 1
59 1 6 MET HB3 1 7 GLN H 3.500 . 4.650 4.300 4.180 4.442 . 0 0 "[ .]" 1
60 1 6 MET HB3 1 10 TRP HD1 5.000 . 5.600 4.263 3.190 4.914 . 0 0 "[ .]" 1
61 1 7 GLN H 1 7 GLN HA 2.500 . 2.990 2.999 2.975 3.035 0.045 1 0 "[ .]" 1
62 1 7 GLN H 1 7 GLN QB 2.500 . 3.800 2.786 2.668 2.856 . 0 0 "[ .]" 1
63 1 7 GLN H 1 7 GLN HG2 5.000 . 5.000 4.486 4.025 4.897 . 0 0 "[ .]" 1
64 1 7 GLN H 1 7 GLN HG3 3.500 . 5.000 4.967 4.821 5.027 0.027 1 0 "[ .]" 1
65 1 7 GLN H 1 8 ARG H 2.500 . 2.800 2.356 2.277 2.474 . 0 0 "[ .]" 1
66 1 7 GLN HA 1 7 GLN QB 2.500 . 3.800 2.557 2.523 2.605 . 0 0 "[ .]" 1
67 1 7 GLN HA 1 8 ARG H 2.500 . 3.800 2.719 2.608 2.797 . 0 0 "[ .]" 1
68 1 7 GLN HA 1 10 TRP H 5.000 . 5.200 4.585 4.498 4.665 . 0 0 "[ .]" 1
69 1 7 GLN HA 1 10 TRP HB2 5.000 . 5.910 5.418 4.778 5.918 0.008 5 0 "[ .]" 1
70 1 7 GLN HA 1 10 TRP HB3 5.000 . 5.510 3.726 3.165 4.180 . 0 0 "[ .]" 1
71 1 7 GLN HA 1 10 TRP HD1 5.000 . 5.500 3.751 3.374 4.207 . 0 0 "[ .]" 1
72 1 7 GLN QB 1 8 ARG H 3.500 . 4.800 3.860 3.822 3.914 . 0 0 "[ .]" 1
73 1 8 ARG H 1 8 ARG HA 2.500 . 2.960 2.976 2.963 2.986 0.026 5 0 "[ .]" 1
74 1 8 ARG H 1 8 ARG QB 2.500 . 3.800 2.864 2.822 2.903 . 0 0 "[ .]" 1
75 1 8 ARG H 1 8 ARG QD 5.000 . 6.000 5.078 4.808 5.238 . 0 0 "[ .]" 1
76 1 8 ARG H 1 9 GLN H 2.500 . 2.800 2.577 2.481 2.659 . 0 0 "[ .]" 1
77 1 8 ARG H 1 10 TRP H 5.000 . 5.000 2.427 2.367 2.554 . 0 0 "[ .]" 1
78 1 8 ARG HA 1 8 ARG QB 2.500 . 3.800 2.483 2.304 2.616 . 0 0 "[ .]" 1
79 1 8 ARG HA 1 9 GLN H 2.500 . 3.800 3.551 3.549 3.554 . 0 0 "[ .]" 1
80 1 8 ARG HA 1 11 ALA H 5.000 . 5.000 3.938 3.726 4.228 . 0 0 "[ .]" 1
81 1 8 ARG HA 1 11 ALA MB 3.500 . 4.800 2.963 2.708 3.271 . 0 0 "[ .]" 1
82 1 8 ARG QB 1 9 GLN H 2.500 . 3.800 2.035 1.844 2.325 . 0 0 "[ .]" 1
83 1 8 ARG QD 1 8 ARG HE 2.500 . 3.800 2.306 2.268 2.360 . 0 0 "[ .]" 1
84 1 8 ARG HG3 1 9 GLN H 5.000 . 5.100 4.192 3.076 4.801 . 0 0 "[ .]" 1
85 1 9 GLN H 1 9 GLN HA 2.500 . 3.000 2.968 2.947 2.984 . 0 0 "[ .]" 1
86 1 9 GLN H 1 9 GLN QB 2.500 . 3.830 2.339 2.082 2.796 . 0 0 "[ .]" 1
87 1 9 GLN H 1 9 GLN HG2 5.000 . 5.000 4.093 3.476 4.766 . 0 0 "[ .]" 1
88 1 9 GLN H 1 10 TRP H 2.500 . 2.800 2.467 2.407 2.529 . 0 0 "[ .]" 1
89 1 9 GLN HA 1 9 GLN QB 2.500 . 3.800 2.485 2.291 2.601 . 0 0 "[ .]" 1
90 1 9 GLN HA 1 9 GLN HG2 3.500 . 3.800 3.223 2.380 3.653 . 0 0 "[ .]" 1
91 1 9 GLN HA 1 9 GLN HG3 3.500 . 3.800 2.784 2.304 3.645 . 0 0 "[ .]" 1
92 1 9 GLN HA 1 10 TRP H 3.500 . 3.800 3.502 3.493 3.509 . 0 0 "[ .]" 1
93 1 9 GLN HA 1 11 ALA H 5.000 . 5.000 4.293 4.115 4.411 . 0 0 "[ .]" 1
94 1 9 GLN HA 1 12 GLY H 5.000 . 5.000 3.473 3.315 3.641 . 0 0 "[ .]" 1
95 1 9 GLN HA 1 13 LEU H 5.000 . 5.000 4.756 4.600 4.886 . 0 0 "[ .]" 1
96 1 9 GLN QB 1 10 TRP H 3.500 . 4.800 2.632 2.540 2.690 . 0 0 "[ .]" 1
97 1 10 TRP H 1 10 TRP HA 2.500 . 3.010 2.965 2.907 2.986 . 0 0 "[ .]" 1
98 1 10 TRP H 1 10 TRP HB2 2.500 . 2.850 2.797 2.697 2.852 0.002 5 0 "[ .]" 1
99 1 10 TRP H 1 10 TRP HB3 2.342 . 2.850 2.369 2.317 2.428 . 0 0 "[ .]" 1
100 1 10 TRP H 1 11 ALA H 2.500 . 2.800 2.482 2.408 2.671 . 0 0 "[ .]" 1
101 1 10 TRP HA 1 11 ALA H 3.500 . 3.800 3.492 3.486 3.504 . 0 0 "[ .]" 1
102 1 10 TRP HA 1 13 LEU H 5.000 . 5.000 3.323 3.164 3.559 . 0 0 "[ .]" 1
103 1 10 TRP HA 1 13 LEU QB 3.500 . 4.800 3.178 2.804 3.716 . 0 0 "[ .]" 1
104 1 10 TRP HB2 1 10 TRP HD1 3.500 . 3.830 3.750 3.557 3.834 0.004 3 0 "[ .]" 1
105 1 10 TRP HB2 1 10 TRP HE3 3.500 . 4.050 2.716 2.545 3.070 . 0 0 "[ .]" 1
106 1 10 TRP HB2 1 11 ALA H 3.500 . 4.100 4.026 3.960 4.079 . 0 0 "[ .]" 1
107 1 10 TRP HB3 1 10 TRP HD1 3.500 . 3.800 2.656 2.617 2.708 . 0 0 "[ .]" 1
108 1 10 TRP HB3 1 10 TRP HE3 3.500 . 4.050 4.103 4.069 4.140 0.090 4 0 "[ .]" 1
109 1 10 TRP HB3 1 11 ALA H 3.500 . 4.100 2.793 2.679 2.860 . 0 0 "[ .]" 1
110 1 10 TRP HD1 1 11 ALA HA 5.000 . 5.200 3.969 3.642 4.505 . 0 0 "[ .]" 1
111 1 10 TRP HD1 1 11 ALA MB 5.000 . 6.200 4.056 3.882 4.279 . 0 0 "[ .]" 1
112 1 10 TRP HD1 1 14 VAL MG2 5.000 . 6.600 4.077 3.839 4.350 . 0 0 "[ .]" 1
113 1 10 TRP HE1 1 11 ALA H 5.000 . 6.450 6.208 6.047 6.364 . 0 0 "[ .]" 1
114 1 10 TRP HE1 1 14 VAL MG2 5.000 . 6.500 2.916 2.722 3.048 . 0 0 "[ .]" 1
115 1 10 TRP HE3 1 13 LEU QB 5.000 . 6.000 3.867 3.427 4.148 . 0 0 "[ .]" 1
116 1 10 TRP HE3 1 13 LEU MD1 5.000 . 6.500 3.152 2.675 3.543 . 0 0 "[ .]" 1
117 1 10 TRP HE3 1 13 LEU MD2 5.000 . 6.500 4.874 4.617 5.110 . 0 0 "[ .]" 1
118 1 10 TRP HZ2 1 14 VAL MG1 5.000 . 6.600 4.609 4.181 5.429 . 0 0 "[ .]" 1
119 1 10 TRP HZ3 1 13 LEU MD1 5.000 . 6.600 3.985 3.362 4.442 . 0 0 "[ .]" 1
120 1 10 TRP HZ3 1 13 LEU MD2 5.000 . 6.500 4.671 4.536 4.771 . 0 0 "[ .]" 1
121 1 11 ALA H 1 11 ALA HA 2.500 . 2.960 2.938 2.927 2.951 . 0 0 "[ .]" 1
122 1 11 ALA H 1 11 ALA MB 2.500 . 4.300 2.266 2.265 2.266 . 0 0 "[ .]" 1
123 1 11 ALA H 1 12 GLY H 2.500 . 2.800 2.572 2.523 2.606 . 0 0 "[ .]" 1
124 1 11 ALA HA 1 12 GLY H 3.500 . 3.800 3.479 3.473 3.485 . 0 0 "[ .]" 1
125 1 11 ALA HA 1 14 VAL H 3.500 . 3.800 3.715 3.540 3.801 0.001 3 0 "[ .]" 1
126 1 11 ALA HA 1 14 VAL MG1 5.000 . 6.500 3.998 3.339 4.601 . 0 0 "[ .]" 1
127 1 11 ALA HA 1 14 VAL MG2 3.500 . 5.500 3.974 3.416 4.401 . 0 0 "[ .]" 1
128 1 11 ALA HA 1 15 GLU H 5.000 . 5.000 3.769 3.625 3.897 . 0 0 "[ .]" 1
129 1 11 ALA MB 1 12 GLY H 2.500 . 4.300 2.759 2.704 2.809 . 0 0 "[ .]" 1
130 1 12 GLY H 1 12 GLY QA 2.500 . 3.800 2.296 2.290 2.298 . 0 0 "[ .]" 1
131 1 12 GLY H 1 13 LEU H 2.500 . 2.800 2.757 2.674 2.796 . 0 0 "[ .]" 1
132 1 12 GLY QA 1 13 LEU H 3.500 . 4.800 2.589 2.513 2.669 . 0 0 "[ .]" 1
133 1 12 GLY QA 1 15 GLU H 5.000 . 6.000 3.941 3.696 4.370 . 0 0 "[ .]" 1
134 1 12 GLY QA 1 16 LYS H 5.000 . 6.000 4.186 4.096 4.248 . 0 0 "[ .]" 1
135 1 13 LEU H 1 13 LEU HA 2.500 . 2.920 2.934 2.905 3.016 0.096 4 0 "[ .]" 1
136 1 13 LEU H 1 13 LEU QB 2.341 . 3.800 2.468 2.187 2.766 . 0 0 "[ .]" 1
137 1 13 LEU H 1 13 LEU MD2 5.000 . 6.500 4.255 3.922 4.491 . 0 0 "[ .]" 1
138 1 13 LEU H 1 13 LEU HG 3.500 . 3.800 3.024 2.335 3.515 . 0 0 "[ .]" 1
139 1 13 LEU H 1 14 VAL H 2.500 . 2.800 2.717 2.657 2.817 0.017 4 0 "[ .]" 1
140 1 13 LEU H 1 15 GLU H 5.000 . 5.000 4.345 4.136 4.738 . 0 0 "[ .]" 1
141 1 13 LEU HA 1 13 LEU MD1 2.500 . 5.000 3.796 3.675 3.935 . 0 0 "[ .]" 1
142 1 13 LEU HA 1 13 LEU MD2 3.500 . 5.000 3.177 2.729 3.568 . 0 0 "[ .]" 1
143 1 13 LEU HA 1 14 VAL H 3.500 . 3.800 3.392 2.913 3.521 . 0 0 "[ .]" 1
144 1 13 LEU MD2 1 14 VAL H 5.001 . 6.501 5.007 4.748 5.602 . 0 0 "[ .]" 1
145 1 14 VAL H 1 14 VAL HA 2.500 . 2.950 2.979 2.950 3.041 0.091 4 0 "[ .]" 1
146 1 14 VAL H 1 14 VAL HB 2.500 . 2.900 2.388 2.118 2.599 . 0 0 "[ .]" 1
147 1 14 VAL H 1 14 VAL MG1 4.248 . 5.500 3.774 3.560 3.903 . 0 0 "[ .]" 1
148 1 14 VAL H 1 14 VAL MG2 2.500 . 4.500 2.895 2.258 3.490 . 0 0 "[ .]" 1
149 1 14 VAL H 1 15 GLU H 2.500 . 2.800 2.444 2.186 2.607 . 0 0 "[ .]" 1
150 1 14 VAL H 1 16 LYS H 5.000 . 5.000 3.886 2.914 4.180 . 0 0 "[ .]" 1
151 1 14 VAL HA 1 14 VAL MG1 3.500 . 5.000 2.799 2.564 3.052 . 0 0 "[ .]" 1
152 1 14 VAL HA 1 14 VAL MG2 3.500 . 5.000 2.493 2.332 2.671 . 0 0 "[ .]" 1
153 1 14 VAL HA 1 15 GLU H 3.500 . 3.800 3.513 3.488 3.546 . 0 0 "[ .]" 1
154 1 14 VAL HA 1 16 LYS H 5.000 . 5.000 4.264 4.155 4.375 . 0 0 "[ .]" 1
155 1 14 VAL HA 1 17 VAL H 3.500 . 3.800 3.478 3.327 3.638 . 0 0 "[ .]" 1
156 1 14 VAL HA 1 17 VAL HB 3.500 . 3.800 2.910 2.682 3.210 . 0 0 "[ .]" 1
157 1 14 VAL HA 1 17 VAL MG1 3.500 . 5.500 3.456 2.471 4.060 . 0 0 "[ .]" 1
158 1 14 VAL HA 1 18 GLN H 3.500 . 5.000 4.421 4.206 4.555 . 0 0 "[ .]" 1
159 1 14 VAL HB 1 15 GLU H 2.500 . 2.900 2.697 2.401 2.900 . 5 0 "[ .]" 1
160 1 14 VAL MG1 1 15 GLU H 5.000 . 6.500 3.074 2.491 3.621 . 0 0 "[ .]" 1
161 1 14 VAL MG1 1 18 GLN H 5.000 . 6.700 4.340 4.119 4.575 . 0 0 "[ .]" 1
162 1 14 VAL MG1 1 18 GLN HE21 5.000 . 6.540 3.730 3.367 4.890 . 0 0 "[ .]" 1
163 1 14 VAL MG1 1 18 GLN HE22 5.000 . 6.600 4.079 2.783 5.215 . 0 0 "[ .]" 1
164 1 14 VAL MG2 1 15 GLU H 5.000 . 6.500 4.058 3.851 4.231 . 0 0 "[ .]" 1
165 1 15 GLU H 1 15 GLU HA 2.500 . 2.910 2.919 2.908 2.950 0.040 3 0 "[ .]" 1
166 1 15 GLU H 1 15 GLU QB 2.500 . 3.800 2.136 2.073 2.238 . 0 0 "[ .]" 1
167 1 15 GLU H 1 15 GLU HG2 5.000 . 5.000 4.238 3.898 4.604 . 0 0 "[ .]" 1
168 1 15 GLU H 1 16 LYS H 2.500 . 2.800 2.625 2.541 2.668 . 0 0 "[ .]" 1
169 1 15 GLU H 1 17 VAL H 5.000 . 5.000 4.131 3.988 4.196 . 0 0 "[ .]" 1
170 1 15 GLU H 1 18 GLN H 5.000 . 5.000 4.975 4.873 5.041 0.041 3 0 "[ .]" 1
171 1 15 GLU HA 1 18 GLN H 3.500 . 3.800 3.567 3.425 3.765 . 0 0 "[ .]" 1
172 1 15 GLU QB 1 16 LYS H 3.500 . 4.800 2.726 2.635 2.925 . 0 0 "[ .]" 1
173 1 16 LYS H 1 16 LYS HA 2.500 . 2.950 2.956 2.941 2.984 0.034 3 0 "[ .]" 1
174 1 16 LYS H 1 16 LYS HB2 2.500 . 2.900 2.326 2.313 2.362 . 0 0 "[ .]" 1
175 1 16 LYS H 1 16 LYS HB3 2.340 . 2.900 2.853 2.793 2.905 0.005 3 0 "[ .]" 1
176 1 16 LYS H 1 17 VAL H 2.500 . 2.800 2.509 2.375 2.568 . 0 0 "[ .]" 1
177 1 16 LYS HA 1 16 LYS HB2 2.500 . 3.050 2.709 2.668 2.751 . 0 0 "[ .]" 1
178 1 16 LYS HA 1 16 LYS HB3 2.500 . 3.050 3.072 3.060 3.082 0.032 5 0 "[ .]" 1
179 1 16 LYS HA 1 16 LYS QG 3.500 . 4.800 2.334 2.218 2.548 . 0 0 "[ .]" 1
180 1 16 LYS HA 1 17 VAL H 3.500 . 3.800 3.503 3.489 3.519 . 0 0 "[ .]" 1
181 1 16 LYS HA 1 19 ALA H 3.500 . 3.800 3.564 3.366 3.813 0.013 3 0 "[ .]" 1
182 1 16 LYS HA 1 19 ALA MB 2.500 . 4.300 2.887 2.619 3.107 . 0 0 "[ .]" 1
183 1 16 LYS HB2 1 17 VAL H 3.500 . 3.800 3.614 3.572 3.676 . 0 0 "[ .]" 1
184 1 16 LYS HB3 1 17 VAL H 3.340 . 3.800 2.677 2.568 2.811 . 0 0 "[ .]" 1
185 1 17 VAL H 1 17 VAL HA 2.500 . 2.960 2.958 2.954 2.960 0.000 4 0 "[ .]" 1
186 1 17 VAL H 1 17 VAL HB 2.500 . 2.800 2.299 2.176 2.499 . 0 0 "[ .]" 1
187 1 17 VAL H 1 17 VAL MG1 3.500 . 5.000 3.479 2.829 3.911 . 0 0 "[ .]" 1
188 1 17 VAL H 1 18 GLN H 2.500 . 2.800 2.525 2.506 2.554 . 0 0 "[ .]" 1
189 1 17 VAL H 1 19 ALA H 5.000 . 5.000 4.317 4.154 4.513 . 0 0 "[ .]" 1
190 1 17 VAL HA 1 17 VAL MG1 3.500 . 5.000 2.962 2.655 3.274 . 0 0 "[ .]" 1
191 1 17 VAL HA 1 17 VAL MG2 3.500 . 5.000 2.428 2.311 2.551 . 0 0 "[ .]" 1
192 1 17 VAL HA 1 18 GLN H 3.500 . 3.800 3.463 3.433 3.482 . 0 0 "[ .]" 1
193 1 17 VAL HA 1 19 ALA H 5.000 . 5.000 4.536 4.313 4.852 . 0 0 "[ .]" 1
194 1 17 VAL HA 1 20 ALA H 3.500 . 3.800 3.595 3.511 3.750 . 0 0 "[ .]" 1
195 1 17 VAL HA 1 20 ALA MB 2.500 . 4.300 2.951 2.626 3.205 . 0 0 "[ .]" 1
196 1 17 VAL HA 1 21 VAL H 5.000 . 5.000 4.210 3.971 4.508 . 0 0 "[ .]" 1
197 1 17 VAL HB 1 18 GLN H 3.500 . 3.800 3.246 2.769 3.682 . 0 0 "[ .]" 1
198 1 17 VAL MG1 1 18 GLN H 4.748 . 6.500 3.099 2.324 3.688 . 0 0 "[ .]" 1
199 1 17 VAL MG2 1 18 GLN H 3.500 . 6.500 4.230 3.977 4.342 . 0 0 "[ .]" 1
200 1 18 GLN H 1 18 GLN HA 2.500 . 2.970 2.957 2.936 2.971 0.001 1 0 "[ .]" 1
201 1 18 GLN H 1 18 GLN HB2 2.340 . 3.800 2.470 2.076 3.600 . 0 0 "[ .]" 1
202 1 18 GLN H 1 18 GLN HB3 2.340 . 3.800 3.425 3.114 3.617 . 0 0 "[ .]" 1
203 1 18 GLN H 1 18 GLN HG3 3.500 . 3.813 3.029 1.893 3.693 . 0 0 "[ .]" 1
204 1 18 GLN H 1 19 ALA H 2.500 . 2.800 2.606 2.520 2.771 . 0 0 "[ .]" 1
205 1 18 GLN H 1 20 ALA H 5.000 . 5.000 4.156 3.872 4.460 . 0 0 "[ .]" 1
206 1 18 GLN HA 1 18 GLN HB2 2.340 . 3.000 2.961 2.709 3.067 0.067 4 0 "[ .]" 1
207 1 18 GLN HA 1 18 GLN HG2 3.389 . 3.800 2.910 2.347 3.908 0.108 3 0 "[ .]" 1
208 1 18 GLN HA 1 19 ALA H 3.500 . 3.800 3.534 3.522 3.547 . 0 0 "[ .]" 1
209 1 18 GLN HA 1 20 ALA H 5.000 . 5.000 4.286 3.949 4.693 . 0 0 "[ .]" 1
210 1 18 GLN HA 1 21 VAL H 3.500 . 3.800 3.162 2.938 3.412 . 0 0 "[ .]" 1
211 1 18 GLN HA 1 21 VAL HB 5.000 . 5.000 3.345 2.844 3.875 . 0 0 "[ .]" 1
212 1 18 GLN HA 1 21 VAL QG 3.500 . 5.150 3.597 3.472 3.943 . 0 0 "[ .]" 1
213 1 18 GLN HA 1 22 GLY H 5.000 . 5.100 4.472 3.519 5.061 . 0 0 "[ .]" 1
214 1 18 GLN HB3 1 19 ALA H 3.500 . 3.800 3.234 2.802 3.816 0.016 3 0 "[ .]" 1
215 1 18 GLN HE21 1 18 GLN HG3 3.389 . 3.800 2.713 2.178 3.438 . 0 0 "[ .]" 1
216 1 19 ALA H 1 19 ALA HA 2.500 . 2.860 2.852 2.836 2.863 0.003 4 0 "[ .]" 1
217 1 19 ALA H 1 19 ALA MB 2.500 . 4.300 2.263 2.260 2.265 . 0 0 "[ .]" 1
218 1 19 ALA HA 1 20 ALA H 3.500 . 3.800 3.517 3.479 3.546 . 0 0 "[ .]" 1
219 1 19 ALA MB 1 20 ALA H 2.500 . 4.300 2.494 2.220 2.761 . 0 0 "[ .]" 1
220 1 20 ALA H 1 20 ALA HA 2.500 . 2.980 2.973 2.961 2.979 . 0 0 "[ .]" 1
221 1 20 ALA H 1 20 ALA MB 2.500 . 4.300 2.274 2.267 2.279 . 0 0 "[ .]" 1
222 1 20 ALA H 1 21 VAL H 2.500 . 2.800 2.449 2.413 2.494 . 0 0 "[ .]" 1
223 1 20 ALA H 1 22 GLY H 5.000 . 5.000 4.565 4.139 5.006 0.006 2 0 "[ .]" 1
224 1 20 ALA HA 1 21 VAL H 3.500 . 3.800 3.483 3.470 3.509 . 0 0 "[ .]" 1
225 1 20 ALA MB 1 21 VAL H 2.500 . 4.300 2.711 2.603 2.793 . 0 0 "[ .]" 1
226 1 21 VAL H 1 21 VAL HA 2.500 . 3.050 2.627 2.389 3.008 . 0 0 "[ .]" 1
227 1 21 VAL H 1 21 VAL HB 3.500 . 3.850 2.709 2.241 3.104 . 0 0 "[ .]" 1
228 1 21 VAL HA 1 22 GLY H 3.500 . 3.800 2.975 2.351 3.544 . 0 0 "[ .]" 1
229 1 21 VAL HB 1 22 GLY H 3.500 . 4.550 3.754 2.258 4.575 0.025 2 0 "[ .]" 1
230 1 21 VAL QG 1 22 GLY H 5.000 . 7.400 3.296 2.352 3.709 . 0 0 "[ .]" 1
231 1 22 GLY H 1 22 GLY HA2 2.500 . 3.010 2.972 2.812 3.033 0.023 4 0 "[ .]" 1
232 1 22 GLY H 1 22 GLY HA3 2.337 . 3.010 2.854 2.773 3.017 0.007 2 0 "[ .]" 1
233 1 22 GLY H 1 23 THR H 3.500 . 3.800 3.253 2.697 3.655 . 0 0 "[ .]" 1
234 1 22 GLY HA2 1 23 THR H 5.000 . 5.000 2.714 2.114 3.557 . 0 0 "[ .]" 1
235 1 22 GLY HA3 1 23 THR H 5.000 . 5.000 3.039 2.328 3.480 . 0 0 "[ .]" 1
236 1 23 THR H 1 23 THR HB 2.500 . 2.800 2.490 2.370 2.734 . 0 0 "[ .]" 1
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