NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
390237 |
1odq   |
cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1odq
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 246
_Distance_constraint_stats_list.Viol_count 257
_Distance_constraint_stats_list.Viol_total 134.264
_Distance_constraint_stats_list.Viol_max 2.031
_Distance_constraint_stats_list.Viol_rms 0.1242
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0218
_Distance_constraint_stats_list.Viol_average_violations_only 0.1045
_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 TYR 7.758 2.031 2 5 [*+-**]
1 2 SER 3.035 1.579 5 2 "[ - +]"
1 3 ASP 9.322 2.031 2 4 [*+**.]
1 4 GLU 1.941 0.598 5 2 "[ - +]"
1 5 LEU 1.161 0.412 4 0 "[ .]"
1 6 ARG 7.044 0.758 4 3 "[ - +*]"
1 7 GLN 0.082 0.016 2 0 "[ .]"
1 8 ARG 1.200 0.412 4 0 "[ .]"
1 9 LEU 4.281 0.758 4 3 "[ - +*]"
1 10 ALA 0.184 0.045 3 0 "[ .]"
1 11 ALA 0.037 0.015 4 0 "[ .]"
1 12 ARG 1.874 0.290 3 0 "[ .]"
1 13 LEU 2.865 0.302 2 0 "[ .]"
1 14 GLU 1.819 0.889 5 1 "[ +]"
1 15 ALA 0.251 0.041 5 0 "[ .]"
1 16 LEU 0.563 0.302 2 0 "[ .]"
1 17 LYS 3.702 0.889 5 2 "[- +]"
1 18 GLU 0.516 0.145 4 0 "[ .]"
1 19 ASN 0.015 0.006 1 0 "[ .]"
1 20 GLY 0.003 0.003 4 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 TYR HA 1 1 TYR HB3 3.390 2.510 3.500 2.930 2.644 3.110 . 0 0 "[ .]" 1
2 1 1 TYR HA 1 1 TYR QD 2.500 . 4.500 3.072 2.068 3.791 . 0 0 "[ .]" 1
3 1 1 TYR HA 1 1 TYR QE 5.000 3.510 7.000 5.068 4.420 5.718 . 0 0 "[ .]" 1
4 1 1 TYR HA 1 2 SER H 2.500 . 2.500 2.122 2.054 2.270 . 0 0 "[ .]" 1
5 1 1 TYR HB2 1 2 SER H 3.500 2.510 4.300 3.633 2.643 4.208 . 0 0 "[ .]" 1
6 1 1 TYR HB3 1 2 SER H 3.500 2.510 4.200 4.083 3.951 4.222 0.022 1 0 "[ .]" 1
7 1 1 TYR QD 1 2 SER H 5.000 3.210 7.000 3.157 1.631 3.657 1.579 5 1 "[ +]" 1
8 1 1 TYR QD 1 2 SER HA 5.000 3.510 7.000 4.273 3.972 4.438 . 0 0 "[ .]" 1
9 1 1 TYR QD 1 3 ASP HA 5.000 3.510 7.000 4.679 3.749 5.258 . 0 0 "[ .]" 1
10 1 1 TYR QE 1 3 ASP H 5.000 3.510 7.000 4.232 3.349 5.196 0.161 2 0 "[ .]" 1
11 1 1 TYR QE 1 3 ASP HA 3.500 2.510 6.100 4.212 3.799 4.684 . 0 0 "[ .]" 1
12 1 1 TYR QE 1 3 ASP QB 5.000 3.510 8.000 2.311 1.479 3.345 2.031 2 4 [*+-*.] 1
13 1 2 SER H 1 2 SER HA 3.500 2.510 3.500 3.034 3.020 3.038 . 0 0 "[ .]" 1
14 1 2 SER H 1 2 SER QB 2.500 . 3.700 2.656 2.388 3.239 . 0 0 "[ .]" 1
15 1 2 SER H 1 3 ASP H 5.000 2.510 5.000 4.089 3.925 4.214 . 0 0 "[ .]" 1
16 1 2 SER HA 1 2 SER QB 2.500 . 3.500 2.410 2.225 2.601 . 0 0 "[ .]" 1
17 1 2 SER HA 1 3 ASP H 2.500 . 2.500 2.076 2.025 2.150 . 0 0 "[ .]" 1
18 1 2 SER HA 1 3 ASP QB 5.000 3.510 6.000 4.335 4.014 4.748 . 0 0 "[ .]" 1
19 1 2 SER HA 1 4 GLU H 3.500 2.510 3.500 3.475 3.384 3.510 0.010 3 0 "[ .]" 1
20 1 2 SER QB 1 3 ASP H 5.000 3.510 6.000 3.807 3.281 4.031 0.229 5 0 "[ .]" 1
21 1 2 SER QB 1 4 GLU H 5.000 3.510 6.000 3.379 2.912 3.721 0.598 5 2 "[ - +]" 1
22 1 2 SER QB 1 5 LEU MD2 5.000 3.510 7.500 6.250 5.007 6.775 . 0 0 "[ .]" 1
23 1 3 ASP H 1 3 ASP HA 2.500 . 2.940 2.992 2.987 2.999 0.059 5 0 "[ .]" 1
24 1 3 ASP H 1 3 ASP QB 2.500 . 3.500 2.638 2.364 3.027 . 0 0 "[ .]" 1
25 1 3 ASP HA 1 3 ASP QB 2.500 . 3.500 2.309 2.228 2.586 . 0 0 "[ .]" 1
26 1 3 ASP HA 1 4 GLU H 2.500 . 2.730 2.738 2.729 2.747 0.017 5 0 "[ .]" 1
27 1 3 ASP HA 1 5 LEU H 3.500 2.510 3.500 3.470 3.344 3.505 0.005 4 0 "[ .]" 1
28 1 3 ASP HA 1 6 ARG QB 5.000 3.510 6.000 4.234 4.077 4.363 . 0 0 "[ .]" 1
29 1 3 ASP HA 1 6 ARG HE 5.000 3.510 5.000 4.473 4.161 4.743 . 0 0 "[ .]" 1
30 1 3 ASP HA 1 6 ARG QG 5.000 3.510 6.000 3.474 3.169 3.885 0.341 5 0 "[ .]" 1
31 1 3 ASP QB 1 4 GLU H 3.500 2.510 4.500 4.011 3.861 4.080 . 0 0 "[ .]" 1
32 1 3 ASP QB 1 6 ARG QB 5.000 3.510 7.000 4.040 3.141 4.777 0.369 2 0 "[ .]" 1
33 1 3 ASP QB 1 6 ARG HE 5.000 3.510 6.000 3.783 2.999 5.128 0.511 2 1 "[ + .]" 1
34 1 3 ASP QB 1 6 ARG QG 5.000 3.510 7.000 3.943 2.920 5.067 0.590 2 1 "[ + .]" 1
35 1 4 GLU H 1 4 GLU HA 2.500 . 2.970 3.001 2.963 3.015 0.045 5 0 "[ .]" 1
36 1 4 GLU H 1 4 GLU HB2 3.500 2.510 3.700 2.584 2.506 2.659 0.004 4 0 "[ .]" 1
37 1 4 GLU H 1 4 GLU HB3 3.500 2.510 3.700 3.463 2.509 3.716 0.016 1 0 "[ .]" 1
38 1 4 GLU H 1 4 GLU QG 3.500 2.510 4.500 3.050 2.226 4.121 0.284 2 0 "[ .]" 1
39 1 4 GLU HA 1 4 GLU QG 3.500 2.510 4.500 2.583 2.498 2.650 0.012 4 0 "[ .]" 1
40 1 4 GLU HA 1 5 LEU H 3.500 2.510 3.500 3.459 3.428 3.474 . 0 0 "[ .]" 1
41 1 4 GLU HA 1 6 ARG H 5.000 3.510 5.000 4.149 3.950 4.353 . 0 0 "[ .]" 1
42 1 4 GLU HA 1 7 GLN H 3.500 2.510 3.500 3.236 2.988 3.451 . 0 0 "[ .]" 1
43 1 4 GLU HA 1 7 GLN QB 3.500 2.510 3.500 2.691 2.574 2.740 . 0 0 "[ .]" 1
44 1 4 GLU HB3 1 5 LEU H 3.389 2.510 3.870 3.707 2.890 4.017 0.147 5 0 "[ .]" 1
45 1 4 GLU QG 1 5 LEU H 5.000 3.510 6.000 4.213 3.988 4.630 . 0 0 "[ .]" 1
46 1 5 LEU H 1 5 LEU HA 2.500 . 2.970 2.889 2.864 2.942 . 0 0 "[ .]" 1
47 1 5 LEU H 1 5 LEU HB2 2.500 . 3.500 2.481 2.128 3.573 0.073 2 0 "[ .]" 1
48 1 5 LEU H 1 5 LEU HB3 2.500 . 3.500 2.872 2.272 3.215 . 0 0 "[ .]" 1
49 1 5 LEU H 1 5 LEU MD1 5.000 3.510 6.500 4.050 3.703 4.200 . 0 0 "[ .]" 1
50 1 5 LEU H 1 5 LEU MD2 5.000 3.510 6.500 4.290 3.517 4.550 . 0 0 "[ .]" 1
51 1 5 LEU H 1 5 LEU HG 3.500 2.510 5.000 4.020 2.988 4.593 . 0 0 "[ .]" 1
52 1 5 LEU H 1 6 ARG H 2.500 . 3.500 2.723 2.555 2.847 . 0 0 "[ .]" 1
53 1 5 LEU H 1 7 GLN H 5.000 3.510 5.000 4.052 3.950 4.149 . 0 0 "[ .]" 1
54 1 5 LEU HA 1 5 LEU MD2 3.500 2.510 5.000 3.307 2.421 4.218 0.089 4 0 "[ .]" 1
55 1 5 LEU HA 1 6 ARG H 5.000 3.510 5.000 3.509 3.502 3.524 0.008 5 0 "[ .]" 1
56 1 5 LEU HA 1 8 ARG H 3.500 2.510 3.500 3.380 3.156 3.488 . 0 0 "[ .]" 1
57 1 5 LEU HA 1 8 ARG HB2 3.500 2.510 3.700 2.719 2.194 3.176 0.316 5 0 "[ .]" 1
58 1 5 LEU HA 1 8 ARG HD2 3.500 2.510 3.700 2.884 2.098 3.448 0.412 4 0 "[ .]" 1
59 1 5 LEU HA 1 8 ARG HE 5.000 3.510 5.100 4.859 4.406 5.081 . 0 0 "[ .]" 1
60 1 5 LEU HB2 1 6 ARG H 3.500 2.510 3.800 3.573 3.328 3.850 0.050 2 0 "[ .]" 1
61 1 5 LEU HB3 1 6 ARG H 3.500 2.510 3.800 2.894 2.601 3.573 . 0 0 "[ .]" 1
62 1 5 LEU MD2 1 6 ARG H 6.301 3.510 6.500 4.072 3.694 4.462 . 0 0 "[ .]" 1
63 1 6 ARG H 1 6 ARG HA 2.500 . 2.910 2.930 2.927 2.934 0.024 4 0 "[ .]" 1
64 1 6 ARG H 1 6 ARG QB 2.500 . 3.500 2.511 2.443 2.602 . 0 0 "[ .]" 1
65 1 6 ARG H 1 6 ARG HD2 4.920 3.510 5.800 4.855 4.788 4.908 . 0 0 "[ .]" 1
66 1 6 ARG H 1 6 ARG HD3 4.920 3.510 5.800 4.926 4.763 5.059 . 0 0 "[ .]" 1
67 1 6 ARG H 1 6 ARG HE 5.000 3.510 5.100 4.610 4.464 4.739 . 0 0 "[ .]" 1
68 1 6 ARG H 1 6 ARG QG 2.500 . 3.500 2.426 2.289 2.541 . 0 0 "[ .]" 1
69 1 6 ARG H 1 7 GLN H 2.500 . 2.500 2.507 2.504 2.516 0.016 2 0 "[ .]" 1
70 1 6 ARG H 1 9 LEU H 5.000 3.510 5.000 4.691 4.552 4.811 . 0 0 "[ .]" 1
71 1 6 ARG HA 1 6 ARG QB 2.500 . 3.500 2.438 2.400 2.468 . 0 0 "[ .]" 1
72 1 6 ARG HA 1 6 ARG HD2 4.920 3.510 5.000 3.760 3.563 3.917 . 0 0 "[ .]" 1
73 1 6 ARG HA 1 6 ARG HE 5.000 3.510 5.300 5.182 5.015 5.308 0.008 1 0 "[ .]" 1
74 1 6 ARG HA 1 6 ARG QG 2.500 . 3.900 2.512 2.445 2.593 . 0 0 "[ .]" 1
75 1 6 ARG HA 1 7 GLN H 3.500 2.510 3.500 3.468 3.445 3.483 . 0 0 "[ .]" 1
76 1 6 ARG HA 1 8 ARG H 5.000 3.510 5.000 4.042 3.926 4.118 . 0 0 "[ .]" 1
77 1 6 ARG HA 1 9 LEU H 3.500 2.510 3.500 3.023 2.950 3.167 . 0 0 "[ .]" 1
78 1 6 ARG HA 1 9 LEU QB . 2.510 2.770 2.083 1.929 2.317 0.581 4 3 "[ - +*]" 1
79 1 6 ARG HA 1 9 LEU QD 3.500 2.510 5.900 2.273 1.752 3.009 0.758 4 3 "[ * +-]" 1
80 1 6 ARG HA 1 9 LEU HG 5.000 3.510 5.000 4.094 3.774 4.520 . 0 0 "[ .]" 1
81 1 6 ARG HA 1 10 ALA H 5.000 3.510 5.000 4.261 4.152 4.408 . 0 0 "[ .]" 1
82 1 6 ARG QB 1 7 GLN H 2.500 . 3.800 2.790 2.721 2.920 . 0 0 "[ .]" 1
83 1 6 ARG HD2 1 9 LEU QD 5.730 2.510 6.500 3.569 3.244 3.870 . 0 0 "[ .]" 1
84 1 6 ARG HD3 1 6 ARG HE 2.500 . 3.500 2.917 2.758 3.021 . 0 0 "[ .]" 1
85 1 6 ARG HD3 1 9 LEU QD 5.730 2.510 6.500 3.898 3.796 4.075 . 0 0 "[ .]" 1
86 1 6 ARG QG 1 7 GLN H 3.500 2.510 4.600 4.085 3.931 4.159 . 0 0 "[ .]" 1
87 1 7 GLN H 1 7 GLN HA 2.500 . 2.940 2.941 2.936 2.945 0.005 2 0 "[ .]" 1
88 1 7 GLN H 1 7 GLN QB 2.500 . 3.500 2.411 2.392 2.429 . 0 0 "[ .]" 1
89 1 7 GLN H 1 7 GLN HG2 3.389 2.510 3.500 3.332 3.252 3.426 . 0 0 "[ .]" 1
90 1 7 GLN H 1 7 GLN HG3 3.389 2.510 3.500 2.623 2.562 2.709 . 0 0 "[ .]" 1
91 1 7 GLN H 1 8 ARG H 2.500 . 2.500 2.495 2.472 2.507 0.007 4 0 "[ .]" 1
92 1 7 GLN H 1 9 LEU H 5.000 3.510 5.000 3.782 3.700 3.903 . 0 0 "[ .]" 1
93 1 7 GLN H 1 10 ALA H 5.000 3.510 5.000 4.937 4.811 5.004 0.004 2 0 "[ .]" 1
94 1 7 GLN HA 1 7 GLN HG2 3.389 2.510 3.500 2.510 2.508 2.514 0.002 2 0 "[ .]" 1
95 1 7 GLN HA 1 7 GLN HG3 3.389 2.510 3.500 3.447 3.400 3.493 . 0 0 "[ .]" 1
96 1 7 GLN HA 1 10 ALA H 3.500 2.510 3.500 3.471 3.403 3.507 0.007 2 0 "[ .]" 1
97 1 7 GLN QB 1 8 ARG H 2.500 . 3.500 2.639 2.538 2.731 . 0 0 "[ .]" 1
98 1 7 GLN HG2 1 8 ARG H 4.923 3.510 5.000 4.919 4.851 4.984 . 0 0 "[ .]" 1
99 1 7 GLN HG3 1 8 ARG H 4.923 3.510 5.000 4.491 4.401 4.548 . 0 0 "[ .]" 1
100 1 8 ARG H 1 8 ARG HA 2.500 . 2.950 2.953 2.946 2.959 0.009 3 0 "[ .]" 1
101 1 8 ARG H 1 8 ARG HG3 3.501 2.510 3.600 2.950 2.147 3.607 0.363 4 0 "[ .]" 1
102 1 8 ARG H 1 9 LEU H 2.500 . 2.590 2.433 2.408 2.474 . 0 0 "[ .]" 1
103 1 8 ARG H 1 11 ALA H 5.000 3.510 5.000 4.801 4.622 4.945 . 0 0 "[ .]" 1
104 1 8 ARG HA 1 8 ARG HE 5.000 3.510 6.000 5.493 5.311 5.706 . 0 0 "[ .]" 1
105 1 8 ARG HA 1 9 LEU H 3.500 2.510 3.500 3.451 3.427 3.465 . 0 0 "[ .]" 1
106 1 8 ARG HA 1 10 ALA H 5.000 3.510 5.000 4.331 4.168 4.502 . 0 0 "[ .]" 1
107 1 8 ARG HA 1 11 ALA H 3.500 2.510 3.500 3.293 3.198 3.358 . 0 0 "[ .]" 1
108 1 8 ARG HB3 1 8 ARG HE 5.000 3.510 5.000 4.649 4.020 4.922 . 0 0 "[ .]" 1
109 1 8 ARG HB3 1 9 LEU H 3.500 2.510 4.050 3.667 3.439 3.975 . 0 0 "[ .]" 1
110 1 8 ARG HE 1 8 ARG HG2 3.500 2.510 3.700 3.279 2.698 3.656 . 0 0 "[ .]" 1
111 1 8 ARG HE 1 8 ARG HG3 3.500 2.510 3.630 2.997 2.676 3.701 0.071 4 0 "[ .]" 1
112 1 9 LEU H 1 9 LEU HA 2.500 . 2.950 2.949 2.941 2.955 0.005 2 0 "[ .]" 1
113 1 9 LEU H 1 9 LEU QB 2.500 . 2.900 2.135 2.121 2.172 . 0 0 "[ .]" 1
114 1 9 LEU H 1 9 LEU QD 5.575 2.510 5.900 3.501 3.224 3.842 . 0 0 "[ .]" 1
115 1 9 LEU H 1 9 LEU HG 3.500 2.510 4.100 3.781 3.422 4.115 0.015 3 0 "[ .]" 1
116 1 9 LEU H 1 10 ALA H 2.500 . 2.500 2.502 2.491 2.507 0.007 4 0 "[ .]" 1
117 1 9 LEU HA 1 10 ALA H 3.500 2.510 3.500 3.503 3.494 3.509 0.009 2 0 "[ .]" 1
118 1 9 LEU HA 1 11 ALA H 5.000 3.510 5.000 4.037 3.835 4.360 . 0 0 "[ .]" 1
119 1 9 LEU QB 1 10 ALA H 2.500 . 2.840 2.695 2.604 2.798 . 0 0 "[ .]" 1
120 1 9 LEU QD 1 10 ALA H 3.500 2.510 5.900 3.926 3.601 4.171 . 0 0 "[ .]" 1
121 1 10 ALA H 1 10 ALA HA 2.500 . 2.990 3.001 2.961 3.035 0.045 3 0 "[ .]" 1
122 1 10 ALA H 1 10 ALA MB 2.500 . 4.000 2.336 2.267 2.417 . 0 0 "[ .]" 1
123 1 10 ALA H 1 11 ALA H 2.500 . 2.500 2.461 2.391 2.509 0.009 3 0 "[ .]" 1
124 1 10 ALA H 1 12 ARG H 5.000 3.510 5.000 4.359 4.229 4.442 . 0 0 "[ .]" 1
125 1 10 ALA HA 1 11 ALA H 3.500 2.510 3.500 3.249 3.014 3.473 . 0 0 "[ .]" 1
126 1 10 ALA HA 1 12 ARG H 5.000 3.510 5.000 3.980 3.859 4.246 . 0 0 "[ .]" 1
127 1 10 ALA HA 1 13 LEU H 3.500 2.510 3.500 3.245 3.054 3.404 . 0 0 "[ .]" 1
128 1 10 ALA HA 1 13 LEU HB2 3.500 2.510 3.600 2.941 2.718 3.064 . 0 0 "[ .]" 1
129 1 10 ALA HA 1 13 LEU HB3 3.500 2.510 3.600 3.411 3.344 3.502 . 0 0 "[ .]" 1
130 1 10 ALA HA 1 13 LEU QD 5.900 2.510 5.900 3.937 3.641 4.412 . 0 0 "[ .]" 1
131 1 11 ALA H 1 11 ALA HA 2.500 . 3.020 2.959 2.856 3.035 0.015 4 0 "[ .]" 1
132 1 11 ALA H 1 11 ALA MB 2.500 . 4.000 2.310 2.265 2.393 . 0 0 "[ .]" 1
133 1 11 ALA H 1 13 LEU H 5.000 3.510 5.000 3.901 3.510 4.456 . 0 0 "[ .]" 1
134 1 11 ALA HA 1 12 ARG H 3.500 2.510 3.600 3.490 3.478 3.508 . 0 0 "[ .]" 1
135 1 11 ALA HA 1 14 GLU H 3.500 2.510 3.580 3.422 3.291 3.560 . 0 0 "[ .]" 1
136 1 11 ALA MB 1 12 ARG H 2.500 . 4.000 2.677 2.605 2.728 . 0 0 "[ .]" 1
137 1 12 ARG H 1 12 ARG HA 2.500 . 2.880 2.912 2.903 2.919 0.039 5 0 "[ .]" 1
138 1 12 ARG H 1 12 ARG HB2 2.500 . 2.500 2.498 2.479 2.505 0.005 1 0 "[ .]" 1
139 1 12 ARG H 1 12 ARG HB3 2.500 . 2.500 2.521 2.518 2.528 0.028 5 0 "[ .]" 1
140 1 12 ARG H 1 12 ARG HD2 4.920 3.510 5.000 4.982 4.798 5.074 0.074 3 0 "[ .]" 1
141 1 12 ARG H 1 12 ARG HD3 4.920 3.510 5.060 4.618 4.521 4.789 . 0 0 "[ .]" 1
142 1 12 ARG H 1 13 LEU H 2.500 . 2.590 2.562 2.542 2.590 . 0 0 "[ .]" 1
143 1 12 ARG HA 1 12 ARG HB2 2.500 . 3.500 2.551 2.545 2.557 . 0 0 "[ .]" 1
144 1 12 ARG HA 1 12 ARG HD2 3.385 2.510 3.500 2.552 2.506 2.645 0.004 2 0 "[ .]" 1
145 1 12 ARG HA 1 12 ARG HD3 3.385 2.510 3.500 3.085 2.586 3.515 0.015 2 0 "[ .]" 1
146 1 12 ARG HA 1 12 ARG HE 5.000 3.510 5.120 4.943 4.771 5.135 0.015 5 0 "[ .]" 1
147 1 12 ARG HA 1 12 ARG HG2 3.500 2.510 3.850 3.887 3.870 3.895 0.045 2 0 "[ .]" 1
148 1 12 ARG HA 1 12 ARG HG3 3.500 2.510 3.850 3.030 2.916 3.244 . 0 0 "[ .]" 1
149 1 12 ARG HA 1 13 LEU H 3.500 2.510 3.500 3.488 3.464 3.523 0.023 5 0 "[ .]" 1
150 1 12 ARG HA 1 15 ALA H 3.500 2.510 3.500 3.465 3.436 3.507 0.007 4 0 "[ .]" 1
151 1 12 ARG HA 1 15 ALA MB 2.500 . 4.000 2.666 2.460 2.848 . 0 0 "[ .]" 1
152 1 12 ARG HB2 1 12 ARG HE 5.000 3.510 5.250 4.501 4.229 4.826 . 0 0 "[ .]" 1
153 1 12 ARG HB2 1 13 LEU H 3.500 2.510 3.700 3.882 3.715 3.990 0.290 3 0 "[ .]" 1
154 1 12 ARG HB3 1 12 ARG HE 5.000 3.510 5.250 5.036 4.687 5.277 0.027 1 0 "[ .]" 1
155 1 12 ARG HD2 1 12 ARG HE 2.500 . 2.940 2.696 2.365 2.960 0.020 4 0 "[ .]" 1
156 1 12 ARG HD3 1 12 ARG HE 2.500 . 2.900 2.717 2.355 2.959 0.059 3 0 "[ .]" 1
157 1 12 ARG HE 1 12 ARG HG2 3.500 2.510 3.600 2.920 2.504 3.187 0.006 2 0 "[ .]" 1
158 1 12 ARG HE 1 12 ARG HG3 3.387 2.510 3.600 3.221 2.510 3.622 0.022 5 0 "[ .]" 1
159 1 13 LEU H 1 13 LEU HA 2.500 . 2.930 2.917 2.871 2.949 0.019 3 0 "[ .]" 1
160 1 13 LEU H 1 13 LEU HB3 2.500 . 2.700 2.878 2.732 2.973 0.273 5 0 "[ .]" 1
161 1 13 LEU H 1 13 LEU QD 5.000 3.510 7.400 3.719 3.540 3.855 . 0 0 "[ .]" 1
162 1 13 LEU HA 1 15 ALA H 5.000 3.510 5.000 4.417 4.335 4.504 . 0 0 "[ .]" 1
163 1 13 LEU HA 1 16 LEU MD1 5.000 3.510 6.500 3.626 3.208 4.392 0.302 2 0 "[ .]" 1
164 1 13 LEU HB2 1 14 GLU H 3.500 2.510 3.500 3.611 3.566 3.665 0.165 5 0 "[ .]" 1
165 1 13 LEU HB3 1 14 GLU H 3.500 2.510 3.700 2.692 2.504 2.835 0.006 3 0 "[ .]" 1
166 1 13 LEU QD 1 17 LYS QE 5.000 3.510 8.400 4.752 3.529 5.404 . 0 0 "[ .]" 1
167 1 14 GLU H 1 14 GLU HA 2.500 . 2.940 2.946 2.941 2.949 0.009 4 0 "[ .]" 1
168 1 14 GLU H 1 14 GLU HB2 2.500 . 2.500 2.448 2.428 2.459 . 0 0 "[ .]" 1
169 1 14 GLU H 1 14 GLU HB3 2.500 . 2.500 2.512 2.508 2.519 0.019 3 0 "[ .]" 1
170 1 14 GLU H 1 14 GLU QG 3.389 2.510 4.500 4.099 4.087 4.129 . 0 0 "[ .]" 1
171 1 14 GLU H 1 15 ALA H 2.500 . 2.500 2.482 2.464 2.495 . 0 0 "[ .]" 1
172 1 14 GLU H 1 17 LYS H 5.000 3.510 5.100 5.021 4.916 5.092 . 0 0 "[ .]" 1
173 1 14 GLU HA 1 14 GLU HB2 2.500 . 3.500 2.583 2.579 2.585 . 0 0 "[ .]" 1
174 1 14 GLU HA 1 14 GLU HB3 2.342 . 3.500 3.095 3.094 3.096 . 0 0 "[ .]" 1
175 1 14 GLU HA 1 15 ALA H 3.500 2.510 3.500 3.505 3.498 3.508 0.008 1 0 "[ .]" 1
176 1 14 GLU HA 1 16 LEU H 5.000 3.510 5.000 3.891 3.804 3.984 . 0 0 "[ .]" 1
177 1 14 GLU HA 1 17 LYS H 3.500 2.510 3.500 3.506 3.495 3.524 0.024 5 0 "[ .]" 1
178 1 14 GLU HA 1 17 LYS HB2 5.000 3.510 5.000 3.506 3.494 3.510 0.016 5 0 "[ .]" 1
179 1 14 GLU HA 1 17 LYS HB3 5.000 3.510 5.100 4.052 3.636 5.152 0.052 5 0 "[ .]" 1
180 1 14 GLU HA 1 17 LYS QD 5.000 3.510 6.000 4.303 2.621 5.317 0.889 5 1 "[ +]" 1
181 1 14 GLU HA 1 18 GLU H 5.000 3.510 5.000 4.517 4.291 5.005 0.005 5 0 "[ .]" 1
182 1 14 GLU HB2 1 15 ALA H 3.500 2.510 3.700 3.727 3.722 3.740 0.040 3 0 "[ .]" 1
183 1 14 GLU HB3 1 15 ALA H 3.500 2.510 3.700 2.521 2.510 2.555 . 0 0 "[ .]" 1
184 1 14 GLU QG 1 15 ALA H 4.923 3.510 6.000 3.964 3.830 4.253 . 0 0 "[ .]" 1
185 1 15 ALA H 1 15 ALA HA 2.500 . 2.950 2.949 2.944 2.953 0.003 1 0 "[ .]" 1
186 1 15 ALA H 1 15 ALA MB 2.500 . 4.000 2.267 2.266 2.267 . 0 0 "[ .]" 1
187 1 15 ALA H 1 16 LEU H 2.500 . 2.500 2.506 2.501 2.511 0.011 3 0 "[ .]" 1
188 1 15 ALA H 1 16 LEU HB2 5.000 3.510 5.000 4.674 4.631 4.720 . 0 0 "[ .]" 1
189 1 15 ALA H 1 16 LEU HB3 5.000 3.510 5.000 4.946 4.892 4.993 . 0 0 "[ .]" 1
190 1 15 ALA H 1 17 LYS H 5.000 3.510 5.000 4.275 4.195 4.349 . 0 0 "[ .]" 1
191 1 15 ALA H 1 18 GLU H 5.000 3.510 5.100 5.026 4.993 5.141 0.041 5 0 "[ .]" 1
192 1 15 ALA HA 1 18 GLU H 3.500 2.510 3.520 3.394 3.224 3.524 0.004 4 0 "[ .]" 1
193 1 15 ALA MB 1 16 LEU H 2.500 . 4.000 2.949 2.925 2.961 . 0 0 "[ .]" 1
194 1 16 LEU H 1 16 LEU HA 2.500 . 2.950 2.947 2.939 2.953 0.003 3 0 "[ .]" 1
195 1 16 LEU H 1 16 LEU HB2 2.500 . 2.700 2.488 2.465 2.523 . 0 0 "[ .]" 1
196 1 16 LEU H 1 16 LEU HB3 2.500 . 2.700 2.645 2.608 2.680 . 0 0 "[ .]" 1
197 1 16 LEU H 1 16 LEU MD1 4.739 3.510 5.240 4.280 4.120 4.347 . 0 0 "[ .]" 1
198 1 16 LEU H 1 16 LEU MD2 4.739 3.510 5.310 4.327 4.223 4.397 . 0 0 "[ .]" 1
199 1 16 LEU H 1 16 LEU HG 5.000 3.510 5.000 4.587 4.537 4.639 . 0 0 "[ .]" 1
200 1 16 LEU H 1 17 LYS H 2.500 . 2.500 2.506 2.501 2.509 0.009 3 0 "[ .]" 1
201 1 16 LEU H 1 18 GLU H 5.000 3.510 5.000 4.023 3.940 4.083 . 0 0 "[ .]" 1
202 1 16 LEU H 1 19 ASN H 5.000 3.510 5.000 4.646 4.570 4.772 . 0 0 "[ .]" 1
203 1 16 LEU HA 1 16 LEU HG 3.500 2.510 3.500 2.810 2.510 3.441 . 0 0 "[ .]" 1
204 1 16 LEU HA 1 17 LYS H 3.500 2.510 3.500 3.491 3.467 3.509 0.009 3 0 "[ .]" 1
205 1 16 LEU HA 1 19 ASN H 3.500 2.510 3.500 3.431 3.222 3.503 0.003 2 0 "[ .]" 1
206 1 16 LEU HA 1 19 ASN HB2 4.226 2.510 5.300 4.244 3.111 4.983 . 0 0 "[ .]" 1
207 1 16 LEU HA 1 19 ASN HB3 4.226 2.510 5.300 3.299 2.970 3.979 . 0 0 "[ .]" 1
208 1 16 LEU HA 1 20 GLY H 5.000 3.510 5.000 4.880 4.723 5.003 0.003 4 0 "[ .]" 1
209 1 16 LEU HB3 1 17 LYS H 3.500 2.510 3.700 2.668 2.499 2.868 0.011 3 0 "[ .]" 1
210 1 16 LEU MD1 1 17 LYS H 5.000 3.510 6.500 4.589 3.857 4.890 . 0 0 "[ .]" 1
211 1 17 LYS H 1 17 LYS HA 2.500 . 2.910 2.940 2.932 2.956 0.046 1 0 "[ .]" 1
212 1 17 LYS H 1 17 LYS HB2 2.500 . 2.700 2.297 2.233 2.369 . 0 0 "[ .]" 1
213 1 17 LYS H 1 17 LYS HG2 5.000 3.510 5.000 4.546 4.152 4.751 . 0 0 "[ .]" 1
214 1 17 LYS H 1 18 GLU H 2.500 . 2.500 2.489 2.421 2.512 0.012 5 0 "[ .]" 1
215 1 17 LYS H 1 19 ASN H 5.000 3.510 5.000 3.795 3.668 3.870 . 0 0 "[ .]" 1
216 1 17 LYS HA 1 18 GLU H 3.500 2.510 3.500 3.505 3.492 3.512 0.012 5 0 "[ .]" 1
217 1 17 LYS HA 1 20 GLY H 5.000 3.510 6.500 4.158 3.860 4.779 . 0 0 "[ .]" 1
218 1 17 LYS HB2 1 17 LYS QE 5.000 3.510 6.000 3.958 3.783 4.281 . 0 0 "[ .]" 1
219 1 17 LYS HB2 1 18 GLU H 3.500 2.510 3.500 3.350 2.658 3.566 0.066 1 0 "[ .]" 1
220 1 17 LYS HB3 1 17 LYS QE 5.000 3.510 6.000 4.134 3.688 4.333 . 0 0 "[ .]" 1
221 1 17 LYS HB3 1 18 GLU H 3.500 2.510 3.500 2.766 2.505 3.316 0.005 1 0 "[ .]" 1
222 1 17 LYS QD 1 18 GLU H 5.000 3.510 6.000 4.676 3.933 5.188 . 0 0 "[ .]" 1
223 1 17 LYS QE 1 17 LYS HG2 4.413 2.510 4.500 2.363 1.909 2.849 0.601 1 1 "[+ .]" 1
224 1 17 LYS QE 1 17 LYS HG3 4.413 2.510 4.500 2.483 2.032 3.039 0.478 3 0 "[ .]" 1
225 1 17 LYS HG2 1 18 GLU H 5.000 3.510 5.200 4.701 4.394 5.104 . 0 0 "[ .]" 1
226 1 17 LYS HG3 1 18 GLU H 5.000 3.510 5.000 4.930 4.526 5.145 0.145 4 0 "[ .]" 1
227 1 18 GLU H 1 18 GLU HA 2.500 . 2.940 2.949 2.935 2.986 0.046 5 0 "[ .]" 1
228 1 18 GLU H 1 18 GLU QB 2.500 . 3.500 2.402 2.334 2.471 . 0 0 "[ .]" 1
229 1 18 GLU H 1 18 GLU HG2 3.389 2.510 3.600 2.693 2.508 2.898 0.002 5 0 "[ .]" 1
230 1 18 GLU H 1 18 GLU HG3 3.389 2.510 3.600 3.343 3.214 3.626 0.026 5 0 "[ .]" 1
231 1 18 GLU H 1 19 ASN H 2.500 . 2.500 2.494 2.480 2.506 0.006 1 0 "[ .]" 1
232 1 18 GLU H 1 20 GLY H 5.000 3.510 5.000 4.546 4.326 4.825 . 0 0 "[ .]" 1
233 1 18 GLU HA 1 18 GLU HG2 4.227 2.510 3.900 2.950 2.607 3.951 0.051 5 0 "[ .]" 1
234 1 18 GLU HA 1 18 GLU HG3 4.227 2.510 3.950 3.825 3.757 3.914 . 0 0 "[ .]" 1
235 1 18 GLU HA 1 19 ASN H 3.500 2.510 3.500 3.440 3.292 3.479 . 0 0 "[ .]" 1
236 1 18 GLU HA 1 20 GLY H 5.000 3.510 5.000 4.165 3.823 4.469 . 0 0 "[ .]" 1
237 1 19 ASN H 1 19 ASN HA 3.500 2.510 3.500 3.006 2.898 3.043 . 0 0 "[ .]" 1
238 1 19 ASN H 1 19 ASN HB2 3.500 2.510 3.600 2.815 2.597 3.148 . 0 0 "[ .]" 1
239 1 19 ASN H 1 19 ASN HB3 3.389 2.510 3.500 2.883 2.547 3.097 . 0 0 "[ .]" 1
240 1 19 ASN H 1 20 GLY H 3.500 2.510 3.500 2.751 2.614 2.986 . 0 0 "[ .]" 1
241 1 19 ASN HA 1 19 ASN HB2 2.389 . 3.500 2.690 2.545 2.786 . 0 0 "[ .]" 1
242 1 19 ASN HA 1 20 GLY H 5.000 2.510 5.000 2.869 2.529 3.525 . 0 0 "[ .]" 1
243 1 19 ASN HB2 1 19 ASN HD21 5.726 2.510 5.000 2.782 2.559 2.909 . 0 0 "[ .]" 1
244 1 19 ASN HB2 1 19 ASN HD22 5.000 3.510 5.000 3.745 3.671 3.805 . 0 0 "[ .]" 1
245 1 19 ASN HB3 1 19 ASN HD21 5.726 2.510 5.000 3.372 2.510 3.595 . 4 0 "[ .]" 1
246 1 20 GLY H 1 20 GLY QA 2.500 . 3.500 2.387 2.343 2.520 . 0 0 "[ .]" 1
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