NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
470376 |
1alf   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1alf
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 249
_Distance_constraint_stats_list.Viol_count 205
_Distance_constraint_stats_list.Viol_total 77.931
_Distance_constraint_stats_list.Viol_max 0.663
_Distance_constraint_stats_list.Viol_rms 0.0649
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0125
_Distance_constraint_stats_list.Viol_average_violations_only 0.0760
_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 SER 0.019 0.019 1 0 "[ .]"
1 2 ALA 2.060 0.663 5 1 "[ +]"
1 3 LYS 0.681 0.391 2 0 "[ .]"
1 4 MET 0.087 0.017 3 0 "[ .]"
1 5 ARG 2.772 0.663 5 2 "[ - +]"
1 6 GLU 1.262 0.431 3 0 "[ .]"
1 7 TRP 4.923 0.619 5 5 [**-*+]
1 8 PHE 0.307 0.032 5 0 "[ .]"
1 9 SER 0.195 0.034 3 0 "[ .]"
1 10 GLU 0.750 0.079 3 0 "[ .]"
1 11 THR 5.669 0.619 5 5 [**-*+]
1 12 PHE 1.909 0.336 4 0 "[ .]"
1 13 GLN 3.213 0.554 3 1 "[ + .]"
1 14 LYS 0.245 0.038 2 0 "[ .]"
1 15 VAL 0.621 0.392 4 0 "[ .]"
1 16 LYS 2.069 0.554 3 1 "[ + .]"
1 17 GLU 0.334 0.057 4 0 "[ .]"
1 18 LYS 0.314 0.060 1 0 "[ .]"
1 19 LEU 0.018 0.009 2 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 SER HA 1 1 SER QB 2.500 . 3.500 2.482 2.212 2.593 . 0 0 "[ .]" 1
2 1 1 SER HA 1 2 ALA H 2.500 . 2.500 2.122 2.004 2.355 . 0 0 "[ .]" 1
3 1 1 SER QB 1 2 ALA H 3.500 2.510 4.500 3.561 2.491 3.960 0.019 1 0 "[ .]" 1
4 1 2 ALA H 1 2 ALA HA 3.500 2.510 3.500 2.668 2.485 2.960 0.025 4 0 "[ .]" 1
5 1 2 ALA H 1 2 ALA MB 2.500 . 4.000 2.933 2.861 3.044 . 0 0 "[ .]" 1
6 1 2 ALA H 1 3 LYS H 3.500 2.510 3.500 3.192 2.902 3.436 . 0 0 "[ .]" 1
7 1 2 ALA HA 1 2 ALA MB 2.500 . 4.000 2.206 2.201 2.209 . 0 0 "[ .]" 1
8 1 2 ALA HA 1 3 LYS H 2.500 . 2.500 2.273 2.097 2.485 . 0 0 "[ .]" 1
9 1 2 ALA HA 1 5 ARG H 3.500 2.510 3.500 3.165 2.894 3.337 . 0 0 "[ .]" 1
10 1 2 ALA HA 1 5 ARG QB 3.500 2.510 4.500 2.842 2.502 3.124 0.008 5 0 "[ .]" 1
11 1 2 ALA HA 1 5 ARG QD 5.000 3.510 6.000 3.255 2.847 3.712 0.663 5 1 "[ +]" 1
12 1 2 ALA HA 1 6 GLU H 5.000 3.510 5.000 4.164 3.861 4.693 . 0 0 "[ .]" 1
13 1 2 ALA MB 1 3 LYS H 2.500 . 4.410 3.698 3.592 3.762 . 0 0 "[ .]" 1
14 1 2 ALA MB 1 4 MET H 3.500 2.510 5.500 4.411 4.132 4.593 . 0 0 "[ .]" 1
15 1 2 ALA MB 1 5 ARG HE 3.500 2.510 5.000 3.083 2.289 3.670 0.221 2 0 "[ .]" 1
16 1 2 ALA MB 1 6 GLU H 3.500 2.510 5.000 2.749 2.416 3.311 0.094 2 0 "[ .]" 1
17 1 3 LYS H 1 3 LYS HB2 2.500 . 2.610 2.605 2.586 2.612 0.002 3 0 "[ .]" 1
18 1 3 LYS H 1 3 LYS HB3 2.500 . 2.660 2.643 2.611 2.663 0.003 3 0 "[ .]" 1
19 1 3 LYS H 1 3 LYS HG3 5.262 . 5.262 4.645 4.611 4.667 . 0 0 "[ .]" 1
20 1 3 LYS H 1 5 ARG H 3.500 2.510 3.500 3.443 3.340 3.485 . 0 0 "[ .]" 1
21 1 3 LYS HB2 1 4 MET H 3.500 2.510 3.760 3.738 3.700 3.765 0.005 5 0 "[ .]" 1
22 1 3 LYS HB3 1 4 MET H 3.500 2.510 3.670 2.610 2.565 2.670 . 0 0 "[ .]" 1
23 1 3 LYS HG3 1 4 MET H 5.262 3.510 5.262 5.043 4.977 5.121 . 0 0 "[ .]" 1
24 1 3 LYS HG3 1 6 GLU H 6.762 3.510 6.762 6.866 6.679 7.153 0.391 2 0 "[ .]" 1
25 1 4 MET H 1 4 MET HA 2.500 . 3.060 3.042 3.031 3.051 . 0 0 "[ .]" 1
26 1 4 MET H 1 4 MET HB2 4.256 . 4.256 2.722 2.575 2.961 . 0 0 "[ .]" 1
27 1 4 MET H 1 4 MET HG2 3.500 . 3.500 3.456 3.392 3.504 0.004 3 0 "[ .]" 1
28 1 4 MET H 1 4 MET HG3 3.500 . 3.500 2.421 2.052 2.723 . 0 0 "[ .]" 1
29 1 4 MET HA 1 4 MET HG2 3.500 2.510 3.500 2.779 2.576 3.082 . 0 0 "[ .]" 1
30 1 4 MET HA 1 4 MET HG3 3.500 2.510 3.500 3.446 3.334 3.498 . 0 0 "[ .]" 1
31 1 4 MET HA 1 5 ARG H 3.500 2.510 3.500 3.407 3.370 3.436 . 0 0 "[ .]" 1
32 1 4 MET HA 1 7 TRP H 3.500 2.510 3.500 3.384 3.340 3.417 . 0 0 "[ .]" 1
33 1 4 MET HA 1 7 TRP QB 2.500 . 3.500 2.125 2.103 2.165 . 0 0 "[ .]" 1
34 1 4 MET HA 1 7 TRP HE3 3.500 2.510 3.500 3.484 3.357 3.517 0.017 3 0 "[ .]" 1
35 1 4 MET HA 1 8 PHE H 3.500 2.510 3.940 3.932 3.911 3.952 0.012 1 0 "[ .]" 1
36 1 4 MET HB2 1 5 ARG H 4.256 . 4.256 3.199 3.076 3.313 . 0 0 "[ .]" 1
37 1 4 MET HG3 1 5 ARG H 5.275 . 5.275 4.323 3.951 4.641 . 0 0 "[ .]" 1
38 1 5 ARG H 1 5 ARG HA 2.500 . 3.020 2.982 2.980 2.985 . 0 0 "[ .]" 1
39 1 5 ARG H 1 5 ARG QB 2.500 . 3.500 2.226 2.170 2.272 . 0 0 "[ .]" 1
40 1 5 ARG H 1 5 ARG QD 3.500 2.510 4.720 3.979 3.854 4.161 . 0 0 "[ .]" 1
41 1 5 ARG H 1 5 ARG HE 3.500 2.510 3.500 2.883 2.509 3.226 0.001 1 0 "[ .]" 1
42 1 5 ARG H 1 5 ARG HG2 3.500 2.510 4.440 4.370 4.306 4.456 0.016 2 0 "[ .]" 1
43 1 5 ARG H 1 5 ARG HG3 3.500 2.510 3.500 3.202 3.083 3.372 . 0 0 "[ .]" 1
44 1 5 ARG H 1 7 TRP H 3.500 2.510 3.660 3.660 3.640 3.668 0.008 2 0 "[ .]" 1
45 1 5 ARG H 1 8 PHE H 5.000 3.510 5.000 4.337 4.323 4.353 . 0 0 "[ .]" 1
46 1 5 ARG HA 1 5 ARG HG2 2.500 . 2.980 2.955 2.878 2.991 0.011 2 0 "[ .]" 1
47 1 5 ARG HA 1 5 ARG HG3 2.500 . 2.550 2.449 2.318 2.526 . 0 0 "[ .]" 1
48 1 5 ARG HA 1 6 GLU H 3.500 2.510 3.550 3.538 3.534 3.544 . 0 0 "[ .]" 1
49 1 5 ARG HA 1 8 PHE H 2.500 . 3.120 3.130 3.119 3.138 0.018 5 0 "[ .]" 1
50 1 5 ARG QB 1 5 ARG QD 2.500 . 4.500 2.229 2.120 2.443 . 0 0 "[ .]" 1
51 1 5 ARG QB 1 5 ARG HE 3.500 2.510 4.500 2.562 1.944 2.898 0.566 2 1 "[ + .]" 1
52 1 5 ARG QD 1 5 ARG HE 2.500 . 3.500 2.419 2.393 2.445 . 0 0 "[ .]" 1
53 1 5 ARG QD 1 5 ARG HG2 2.500 . 3.500 2.198 2.186 2.224 . 0 0 "[ .]" 1
54 1 5 ARG QD 1 5 ARG HG3 2.500 . 3.500 2.524 2.406 2.582 . 0 0 "[ .]" 1
55 1 5 ARG QD 1 6 GLU H 6.000 3.510 6.000 4.720 4.568 5.013 . 0 0 "[ .]" 1
56 1 5 ARG HE 1 5 ARG HG2 3.500 2.510 3.800 3.785 3.717 3.821 0.021 2 0 "[ .]" 1
57 1 5 ARG HE 1 5 ARG HG3 3.500 2.510 3.500 2.768 2.514 3.160 . 0 0 "[ .]" 1
58 1 6 GLU H 1 6 GLU QG 2.500 . 3.500 2.420 1.569 2.848 0.431 3 0 "[ .]" 1
59 1 6 GLU H 1 8 PHE H 3.500 2.510 3.830 3.824 3.808 3.843 0.013 5 0 "[ .]" 1
60 1 7 TRP H 1 7 TRP HA 2.500 . 3.010 2.987 2.980 2.991 . 0 0 "[ .]" 1
61 1 7 TRP H 1 7 TRP QB 2.500 . 2.500 2.243 2.239 2.248 . 0 0 "[ .]" 1
62 1 7 TRP H 1 8 PHE H 2.500 . 2.500 2.453 2.441 2.462 . 0 0 "[ .]" 1
63 1 7 TRP HA 1 7 TRP QB 2.500 . 3.500 2.412 2.403 2.419 . 0 0 "[ .]" 1
64 1 7 TRP HA 1 7 TRP HE1 5.000 3.510 5.650 5.514 5.477 5.552 . 0 0 "[ .]" 1
65 1 7 TRP HA 1 7 TRP HE3 5.000 3.510 5.000 4.372 4.324 4.437 . 0 0 "[ .]" 1
66 1 7 TRP HA 1 9 SER H 5.000 3.510 5.000 4.149 3.972 4.240 . 0 0 "[ .]" 1
67 1 7 TRP HA 1 10 GLU HB2 3.500 . 3.500 2.391 2.389 2.394 . 0 0 "[ .]" 1
68 1 7 TRP HA 1 10 GLU HB3 3.500 2.510 4.020 4.064 4.034 4.078 0.058 4 0 "[ .]" 1
69 1 7 TRP HA 1 10 GLU HG2 5.245 3.510 5.245 4.582 3.970 4.745 . 0 0 "[ .]" 1
70 1 7 TRP HA 1 11 THR H 5.000 3.510 5.000 4.646 4.600 4.794 . 0 0 "[ .]" 1
71 1 7 TRP QB 1 7 TRP HE3 2.500 . 3.500 2.595 2.585 2.609 . 0 0 "[ .]" 1
72 1 7 TRP QB 1 8 PHE H 2.500 . 3.500 2.839 2.802 2.859 . 0 0 "[ .]" 1
73 1 7 TRP QB 1 8 PHE HA 5.000 3.510 5.500 4.360 4.347 4.375 . 0 0 "[ .]" 1
74 1 7 TRP QB 1 9 SER H 5.000 3.510 6.000 4.917 4.847 4.959 . 0 0 "[ .]" 1
75 1 7 TRP HE1 1 11 THR HG1 5.000 3.510 6.360 4.042 3.969 4.178 . 0 0 "[ .]" 1
76 1 7 TRP HE3 1 8 PHE H 3.500 2.510 3.500 2.959 2.938 2.977 . 0 0 "[ .]" 1
77 1 7 TRP HE3 1 8 PHE HA 2.500 . 2.600 2.560 2.510 2.589 . 0 0 "[ .]" 1
78 1 7 TRP HE3 1 8 PHE HB2 5.000 3.510 5.000 3.519 3.502 3.551 0.008 5 0 "[ .]" 1
79 1 7 TRP HE3 1 8 PHE HB3 5.000 3.510 5.000 4.743 4.709 4.770 . 0 0 "[ .]" 1
80 1 7 TRP HE3 1 9 SER H 5.000 3.510 5.000 5.022 4.998 5.034 0.034 3 0 "[ .]" 1
81 1 7 TRP HE3 1 11 THR H 5.000 3.510 5.350 5.330 5.287 5.355 0.005 1 0 "[ .]" 1
82 1 7 TRP HH2 1 11 THR HG1 3.500 2.510 3.500 2.277 2.195 2.329 0.315 1 0 "[ .]" 1
83 1 7 TRP HZ2 1 11 THR HG1 5.000 3.510 5.000 2.918 2.891 2.940 0.619 5 5 [**-*+] 1
84 1 7 TRP HZ3 1 8 PHE H 5.000 3.510 5.110 5.122 5.096 5.140 0.030 5 0 "[ .]" 1
85 1 7 TRP HZ3 1 8 PHE HA 3.500 2.510 3.500 3.271 3.218 3.306 . 0 0 "[ .]" 1
86 1 7 TRP HZ3 1 11 THR HG1 3.500 2.510 3.500 2.452 2.366 2.515 0.144 1 0 "[ .]" 1
87 1 8 PHE H 1 8 PHE HA 2.500 . 2.930 2.910 2.898 2.917 . 0 0 "[ .]" 1
88 1 8 PHE H 1 8 PHE HB2 2.500 . 2.500 2.329 2.293 2.380 . 0 0 "[ .]" 1
89 1 8 PHE H 1 8 PHE HB3 2.500 . 2.900 2.858 2.839 2.882 . 0 0 "[ .]" 1
90 1 8 PHE H 1 9 SER H 2.500 . 2.680 2.682 2.673 2.690 0.010 3 0 "[ .]" 1
91 1 8 PHE HA 1 9 SER H 3.500 2.510 3.520 3.518 3.510 3.522 0.002 5 0 "[ .]" 1
92 1 8 PHE HA 1 11 THR H 3.500 2.510 3.660 3.669 3.655 3.677 0.017 3 0 "[ .]" 1
93 1 8 PHE HA 1 11 THR HA 5.000 3.510 5.290 5.301 5.290 5.322 0.032 5 0 "[ .]" 1
94 1 8 PHE HA 1 11 THR HB 3.500 2.400 3.500 2.428 2.398 2.539 0.002 4 0 "[ .]" 1
95 1 8 PHE HA 1 11 THR HG1 3.500 2.510 4.100 3.045 2.896 3.128 . 0 0 "[ .]" 1
96 1 8 PHE HA 1 12 PHE H 5.000 3.510 5.000 4.282 4.245 4.310 . 0 0 "[ .]" 1
97 1 8 PHE HB2 1 8 PHE QD 2.500 . 3.500 2.433 2.334 2.562 . 0 0 "[ .]" 1
98 1 8 PHE HB2 1 9 SER H 2.500 . 3.600 3.553 3.506 3.605 0.005 1 0 "[ .]" 1
99 1 8 PHE HB3 1 8 PHE QD 2.500 . 3.500 2.683 2.401 2.807 . 0 0 "[ .]" 1
100 1 8 PHE HB3 1 9 SER H 2.500 . 3.500 2.485 2.463 2.551 . 0 0 "[ .]" 1
101 1 9 SER H 1 9 SER HB2 2.500 . 2.650 2.638 2.624 2.651 0.001 2 0 "[ .]" 1
102 1 9 SER H 1 9 SER HB3 2.500 . 2.650 2.644 2.634 2.653 0.003 5 0 "[ .]" 1
103 1 9 SER H 1 10 GLU HG2 5.000 3.510 5.000 4.871 4.706 4.945 . 0 0 "[ .]" 1
104 1 9 SER H 1 10 GLU HG3 5.000 3.510 5.000 4.684 4.425 4.779 . 0 0 "[ .]" 1
105 1 9 SER HA 1 12 PHE H 3.500 2.510 3.600 3.605 3.570 3.622 0.022 3 0 "[ .]" 1
106 1 9 SER HA 1 12 PHE HB2 5.241 . 5.241 3.950 3.891 4.011 . 0 0 "[ .]" 1
107 1 9 SER HA 1 12 PHE QD 5.000 3.510 7.000 5.151 4.791 5.389 . 0 0 "[ .]" 1
108 1 9 SER HA 1 13 GLN H 5.000 3.510 5.000 4.266 4.167 4.345 . 0 0 "[ .]" 1
109 1 10 GLU H 1 10 GLU HA 2.500 . 3.020 2.995 2.989 3.015 . 0 0 "[ .]" 1
110 1 10 GLU H 1 10 GLU HB2 2.500 . 2.630 2.519 2.486 2.630 0.000 1 0 "[ .]" 1
111 1 10 GLU H 1 10 GLU HB3 2.500 . 3.700 3.661 3.649 3.698 . 0 0 "[ .]" 1
112 1 10 GLU H 1 10 GLU HG2 2.500 . 2.760 2.744 2.736 2.761 0.001 1 0 "[ .]" 1
113 1 10 GLU H 1 10 GLU HG3 2.500 . 2.710 2.766 2.683 2.789 0.079 3 0 "[ .]" 1
114 1 10 GLU H 1 11 THR HA 5.000 3.510 5.260 5.285 5.202 5.311 0.051 4 0 "[ .]" 1
115 1 10 GLU H 1 11 THR HB 5.000 3.510 5.000 4.668 4.623 4.713 . 0 0 "[ .]" 1
116 1 10 GLU H 1 12 PHE H 5.000 3.510 5.000 4.487 4.395 4.541 . 0 0 "[ .]" 1
117 1 10 GLU H 1 13 GLN H 5.000 3.510 5.210 5.181 5.152 5.211 0.001 1 0 "[ .]" 1
118 1 10 GLU HA 1 10 GLU HB2 2.500 . 3.110 3.089 3.088 3.089 . 0 0 "[ .]" 1
119 1 10 GLU HA 1 10 GLU HB3 2.500 . 2.540 2.538 2.492 2.551 0.011 3 0 "[ .]" 1
120 1 10 GLU HA 1 11 THR H 2.500 . 3.160 3.135 3.130 3.141 . 0 0 "[ .]" 1
121 1 10 GLU HB3 1 11 THR H 4.247 2.510 4.500 4.440 4.429 4.470 . 0 0 "[ .]" 1
122 1 11 THR H 1 11 THR HA 2.500 . 3.080 3.058 3.056 3.064 . 0 0 "[ .]" 1
123 1 11 THR H 1 11 THR HB 2.500 . 2.550 2.487 2.462 2.558 0.008 1 0 "[ .]" 1
124 1 11 THR H 1 11 THR HG1 5.000 3.510 5.000 3.557 3.547 3.564 . 0 0 "[ .]" 1
125 1 11 THR H 1 12 PHE H 2.500 . 2.500 1.925 1.905 1.951 . 0 0 "[ .]" 1
126 1 11 THR H 1 12 PHE HB2 5.000 3.510 5.000 4.187 4.148 4.220 . 0 0 "[ .]" 1
127 1 11 THR H 1 12 PHE HB3 5.000 3.510 5.000 4.292 4.271 4.329 . 0 0 "[ .]" 1
128 1 11 THR H 1 13 GLN H 3.500 2.510 3.500 3.311 3.291 3.332 . 0 0 "[ .]" 1
129 1 11 THR H 1 14 LYS H 3.500 2.510 4.030 4.045 4.035 4.056 0.026 4 0 "[ .]" 1
130 1 11 THR HA 1 11 THR HB 2.500 . 3.110 3.071 3.062 3.090 . 0 0 "[ .]" 1
131 1 11 THR HA 1 11 THR HG1 2.500 . 3.160 2.626 2.553 2.654 . 0 0 "[ .]" 1
132 1 11 THR HA 1 12 PHE H 3.500 2.510 3.520 3.496 3.493 3.503 . 0 0 "[ .]" 1
133 1 11 THR HB 1 12 PHE H 3.500 2.510 3.500 2.754 2.686 2.785 . 0 0 "[ .]" 1
134 1 11 THR HB 1 12 PHE HA 5.000 3.510 5.000 4.657 4.493 4.731 . 0 0 "[ .]" 1
135 1 11 THR HB 1 13 GLN H 5.000 3.510 5.000 4.997 4.964 5.008 0.008 5 0 "[ .]" 1
136 1 11 THR HG1 1 12 PHE H 5.000 3.510 5.000 3.342 3.268 3.520 0.242 5 0 "[ .]" 1
137 1 12 PHE H 1 12 PHE HB2 2.500 . 2.500 2.451 2.434 2.467 . 0 0 "[ .]" 1
138 1 12 PHE H 1 12 PHE HB3 2.500 . 2.710 2.711 2.705 2.718 0.008 1 0 "[ .]" 1
139 1 12 PHE H 1 13 GLN H 2.500 . 2.500 2.413 2.383 2.428 . 0 0 "[ .]" 1
140 1 12 PHE H 1 13 GLN HA 5.000 3.510 5.220 5.218 5.191 5.228 0.008 1 0 "[ .]" 1
141 1 12 PHE H 1 14 LYS H 3.500 2.510 3.590 3.579 3.546 3.594 0.004 4 0 "[ .]" 1
142 1 12 PHE H 1 15 VAL H 5.000 3.510 5.000 4.926 4.870 4.980 . 0 0 "[ .]" 1
143 1 12 PHE HA 1 12 PHE QD 2.500 . 4.500 2.652 2.088 3.077 . 0 0 "[ .]" 1
144 1 12 PHE HA 1 15 VAL H 3.500 2.510 3.530 3.521 3.463 3.556 0.026 5 0 "[ .]" 1
145 1 12 PHE HA 1 15 VAL MG2 3.500 2.510 5.500 3.281 3.087 3.451 . 0 0 "[ .]" 1
146 1 12 PHE HB2 1 12 PHE QD 2.500 . 3.500 2.569 2.405 2.811 . 0 0 "[ .]" 1
147 1 12 PHE HB2 1 13 GLN H 3.500 2.510 3.640 3.615 3.603 3.629 . 0 0 "[ .]" 1
148 1 12 PHE HB3 1 12 PHE QD 2.500 . 3.500 2.476 2.333 2.802 . 0 0 "[ .]" 1
149 1 12 PHE HB3 1 13 GLN H 2.500 . 2.530 2.519 2.505 2.532 0.002 5 0 "[ .]" 1
150 1 12 PHE HB3 1 13 GLN HA 6.741 3.510 6.741 4.221 4.202 4.238 . 0 0 "[ .]" 1
151 1 12 PHE QD 1 13 GLN H 3.500 2.510 5.500 4.032 3.844 4.322 . 0 0 "[ .]" 1
152 1 12 PHE QD 1 13 GLN HA 3.500 2.510 5.500 4.039 3.560 4.903 . 0 0 "[ .]" 1
153 1 12 PHE QD 1 13 GLN QG 8.000 3.510 8.000 3.506 3.174 4.120 0.336 4 0 "[ .]" 1
154 1 13 GLN H 1 13 GLN HA 2.500 . 3.020 2.993 2.987 3.000 . 0 0 "[ .]" 1
155 1 13 GLN H 1 13 GLN QB 2.500 . 3.500 2.662 2.638 2.691 . 0 0 "[ .]" 1
156 1 13 GLN H 1 13 GLN QG 2.500 . 3.500 2.229 2.087 2.307 . 0 0 "[ .]" 1
157 1 13 GLN H 1 14 LYS H 2.500 . 2.500 2.416 2.378 2.432 . 0 0 "[ .]" 1
158 1 13 GLN H 1 14 LYS HA 5.000 3.510 5.170 5.160 5.122 5.179 0.009 4 0 "[ .]" 1
159 1 13 GLN H 1 15 VAL H 3.500 2.510 3.990 3.993 3.972 4.007 0.017 2 0 "[ .]" 1
160 1 13 GLN HA 1 14 LYS H 3.500 2.510 3.500 3.419 3.400 3.434 . 0 0 "[ .]" 1
161 1 13 GLN HA 1 15 VAL H 3.500 2.510 3.630 3.596 3.503 3.644 0.014 3 0 "[ .]" 1
162 1 13 GLN HA 1 16 LYS H 2.500 . 2.880 2.904 2.900 2.909 0.029 5 0 "[ .]" 1
163 1 13 GLN HA 1 16 LYS HE2 3.500 2.510 3.500 2.959 2.641 3.327 . 0 0 "[ .]" 1
164 1 13 GLN HA 1 16 LYS HE3 3.500 2.510 3.500 3.216 3.063 3.368 . 0 0 "[ .]" 1
165 1 13 GLN HA 1 16 LYS QG 3.500 2.510 4.500 2.500 1.956 2.732 0.554 3 1 "[ + .]" 1
166 1 13 GLN HA 1 17 GLU H 3.500 2.510 3.770 3.805 3.741 3.827 0.057 4 0 "[ .]" 1
167 1 13 GLN QB 1 14 LYS H 2.500 . 3.740 3.023 2.978 3.070 . 0 0 "[ .]" 1
168 1 13 GLN HE21 1 13 GLN QG 3.500 2.510 4.500 2.309 2.118 2.786 0.392 2 0 "[ .]" 1
169 1 13 GLN HE22 1 13 GLN QG 3.500 2.510 4.500 3.356 3.296 3.495 . 0 0 "[ .]" 1
170 1 13 GLN QG 1 14 LYS H 3.500 2.510 4.500 3.984 3.950 4.037 . 0 0 "[ .]" 1
171 1 14 LYS H 1 14 LYS HA 2.500 . 3.000 2.967 2.961 2.969 . 0 0 "[ .]" 1
172 1 14 LYS H 1 14 LYS HB2 2.500 . 3.000 2.262 2.193 2.307 . 0 0 "[ .]" 1
173 1 14 LYS H 1 14 LYS HB3 2.500 . 3.070 2.936 2.872 3.042 . 0 0 "[ .]" 1
174 1 14 LYS H 1 15 VAL H 2.500 . 2.500 2.466 2.438 2.503 0.003 5 0 "[ .]" 1
175 1 14 LYS H 1 15 VAL MG2 5.000 3.510 6.500 4.156 4.040 4.289 . 0 0 "[ .]" 1
176 1 14 LYS H 1 16 LYS H 3.500 2.510 3.940 3.931 3.865 3.953 0.013 1 0 "[ .]" 1
177 1 14 LYS HA 1 15 VAL H 3.500 2.510 3.500 3.426 3.393 3.444 . 0 0 "[ .]" 1
178 1 14 LYS HA 1 15 VAL MG2 5.000 3.510 6.500 4.971 4.866 5.055 . 0 0 "[ .]" 1
179 1 14 LYS HA 1 16 LYS H 5.000 3.510 5.000 4.312 4.285 4.335 . 0 0 "[ .]" 1
180 1 14 LYS HA 1 17 GLU H 3.500 2.510 3.570 3.555 3.487 3.595 0.025 2 0 "[ .]" 1
181 1 14 LYS HA 1 18 LYS H 5.000 3.510 5.000 4.550 4.435 4.696 . 0 0 "[ .]" 1
182 1 14 LYS HB2 1 15 VAL H 3.500 2.510 3.770 3.774 3.743 3.808 0.038 2 0 "[ .]" 1
183 1 14 LYS HB3 1 15 VAL H 3.500 2.510 3.550 3.136 3.032 3.326 . 0 0 "[ .]" 1
184 1 14 LYS HB3 1 15 VAL HA 4.258 . 4.258 4.245 4.227 4.264 0.006 5 0 "[ .]" 1
185 1 14 LYS QE 1 15 VAL HA 3.500 2.510 4.500 3.504 3.041 3.871 . 0 0 "[ .]" 1
186 1 15 VAL H 1 15 VAL HA 2.500 . 3.060 3.038 3.022 3.058 . 0 0 "[ .]" 1
187 1 15 VAL H 1 15 VAL HB 2.500 . 2.500 2.429 2.361 2.501 0.001 2 0 "[ .]" 1
188 1 15 VAL H 1 15 VAL MG1 3.500 2.510 5.000 3.903 3.868 3.946 . 0 0 "[ .]" 1
189 1 15 VAL H 1 15 VAL MG2 2.500 . 4.000 2.698 2.551 2.896 . 0 0 "[ .]" 1
190 1 15 VAL H 1 16 LYS H 2.500 . 2.500 2.137 1.993 2.254 0.007 5 0 "[ .]" 1
191 1 15 VAL H 1 16 LYS HB2 5.258 3.500 5.258 4.611 3.970 5.650 0.392 4 0 "[ .]" 1
192 1 15 VAL H 1 17 GLU H 3.500 2.510 3.660 3.627 3.544 3.673 0.013 1 0 "[ .]" 1
193 1 15 VAL HA 1 15 VAL HB 2.500 . 3.120 3.093 3.088 3.098 . 0 0 "[ .]" 1
194 1 15 VAL HA 1 15 VAL MG2 2.500 . 4.000 2.518 2.486 2.553 . 0 0 "[ .]" 1
195 1 15 VAL HA 1 16 LYS H 3.500 2.510 3.500 3.479 3.467 3.488 . 0 0 "[ .]" 1
196 1 15 VAL HA 1 17 GLU H 5.000 3.510 5.000 4.111 4.093 4.140 . 0 0 "[ .]" 1
197 1 15 VAL HA 1 18 LYS H 3.500 2.510 3.500 3.315 3.220 3.397 . 0 0 "[ .]" 1
198 1 15 VAL HB 1 15 VAL MG1 2.500 . 4.000 2.188 2.188 2.189 . 0 0 "[ .]" 1
199 1 15 VAL HB 1 15 VAL MG2 2.500 . 4.000 2.187 2.186 2.187 . 0 0 "[ .]" 1
200 1 15 VAL HB 1 16 LYS H 2.500 . 2.800 2.781 2.768 2.797 . 0 0 "[ .]" 1
201 1 15 VAL MG1 1 15 VAL MG2 2.500 . 5.500 2.091 2.091 2.091 . 0 0 "[ .]" 1
202 1 15 VAL MG1 1 16 LYS H 3.500 2.510 5.000 3.618 3.519 3.726 . 0 0 "[ .]" 1
203 1 15 VAL MG2 1 16 LYS H 3.500 2.510 5.000 4.021 3.945 4.074 . 0 0 "[ .]" 1
204 1 15 VAL MG2 1 17 GLU H 5.000 3.510 6.500 5.365 5.323 5.404 . 0 0 "[ .]" 1
205 1 15 VAL MG2 1 18 LYS H 5.000 3.510 6.500 5.257 5.166 5.301 . 0 0 "[ .]" 1
206 1 16 LYS H 1 16 LYS HA 2.500 . 3.010 2.978 2.954 2.998 . 0 0 "[ .]" 1
207 1 16 LYS H 1 16 LYS HB2 4.258 . 4.258 2.733 2.346 3.525 . 0 0 "[ .]" 1
208 1 16 LYS H 1 16 LYS QG 2.500 . 3.500 2.564 2.134 3.116 . 0 0 "[ .]" 1
209 1 16 LYS H 1 17 GLU H 2.500 . 2.500 2.417 2.362 2.501 0.001 2 0 "[ .]" 1
210 1 16 LYS H 1 18 LYS H 3.500 2.510 3.860 3.864 3.844 3.876 0.016 5 0 "[ .]" 1
211 1 16 LYS H 1 19 LEU H 5.000 3.510 5.030 4.956 4.908 5.002 . 0 0 "[ .]" 1
212 1 16 LYS HA 1 16 LYS QG 2.500 . 3.500 2.583 2.284 3.199 . 0 0 "[ .]" 1
213 1 16 LYS HA 1 17 GLU H 3.500 2.510 3.500 3.473 3.458 3.488 . 0 0 "[ .]" 1
214 1 16 LYS HA 1 18 LYS H 3.500 2.510 3.890 3.946 3.941 3.950 0.060 1 0 "[ .]" 1
215 1 16 LYS HA 1 19 LEU H 3.500 2.510 3.500 3.406 3.320 3.509 0.009 2 0 "[ .]" 1
216 1 16 LYS HB3 1 17 GLU H 5.258 . 5.258 3.704 3.477 4.049 . 0 0 "[ .]" 1
217 1 16 LYS HE2 1 16 LYS QG 3.500 2.510 4.500 2.467 2.194 2.696 0.316 2 0 "[ .]" 1
218 1 16 LYS HE3 1 16 LYS QG 3.500 2.510 4.500 2.890 2.769 3.066 . 0 0 "[ .]" 1
219 1 16 LYS QG 1 17 GLU H 3.500 2.510 4.500 3.719 2.580 4.154 . 0 0 "[ .]" 1
220 1 17 GLU H 1 17 GLU HA 2.500 . 2.990 2.975 2.960 2.986 . 0 0 "[ .]" 1
221 1 17 GLU H 1 17 GLU QB 2.500 . 3.500 2.069 2.046 2.093 . 0 0 "[ .]" 1
222 1 17 GLU H 1 17 GLU HG2 4.500 2.510 4.670 4.627 4.561 4.718 0.048 1 0 "[ .]" 1
223 1 17 GLU H 1 17 GLU HG3 4.500 2.510 4.500 3.880 3.625 4.125 . 0 0 "[ .]" 1
224 1 17 GLU H 1 18 LYS H 2.500 . 2.500 2.447 2.405 2.500 0.000 5 0 "[ .]" 1
225 1 17 GLU HA 1 17 GLU QB 2.500 . 3.500 2.604 2.595 2.612 . 0 0 "[ .]" 1
226 1 17 GLU HA 1 17 GLU HG2 3.500 2.510 3.500 3.078 2.875 3.487 . 0 0 "[ .]" 1
227 1 17 GLU HA 1 17 GLU HG3 2.500 . 2.500 2.368 2.262 2.442 . 0 0 "[ .]" 1
228 1 17 GLU HA 1 18 LYS H 3.500 2.510 3.500 3.460 3.446 3.466 . 0 0 "[ .]" 1
229 1 17 GLU HA 1 19 LEU H 5.000 3.510 5.000 4.309 4.179 4.526 . 0 0 "[ .]" 1
230 1 17 GLU QB 1 18 LYS H 2.500 . 3.500 2.898 2.877 2.964 . 0 0 "[ .]" 1
231 1 18 LYS H 1 18 LYS HA 2.500 . 3.040 2.984 2.978 2.993 . 0 0 "[ .]" 1
232 1 18 LYS H 1 18 LYS QG 2.500 . 3.500 2.937 2.816 3.051 . 0 0 "[ .]" 1
233 1 18 LYS H 1 19 LEU H 2.500 . 2.500 2.424 2.399 2.462 . 0 0 "[ .]" 1
234 1 18 LYS H 1 19 LEU HG 5.000 3.510 5.000 4.399 4.317 4.522 . 0 0 "[ .]" 1
235 1 18 LYS HA 1 18 LYS QD 2.500 . 3.500 2.637 2.389 2.910 . 0 0 "[ .]" 1
236 1 18 LYS HA 1 19 LEU H 3.500 2.510 3.550 3.499 3.485 3.522 . 0 0 "[ .]" 1
237 1 18 LYS HB2 1 19 LEU H 3.500 2.510 3.500 2.780 2.671 2.904 . 0 0 "[ .]" 1
238 1 18 LYS HB3 1 19 LEU H 3.500 2.510 3.600 3.406 3.259 3.524 . 0 0 "[ .]" 1
239 1 19 LEU H 1 19 LEU HA 2.500 . 2.970 2.933 2.875 2.978 0.008 3 0 "[ .]" 1
240 1 19 LEU H 1 19 LEU HB2 2.500 . 2.550 2.532 2.515 2.551 0.001 3 0 "[ .]" 1
241 1 19 LEU H 1 19 LEU HB3 3.500 2.510 3.710 3.698 3.692 3.708 . 0 0 "[ .]" 1
242 1 19 LEU H 1 19 LEU MD1 3.500 2.510 5.000 3.632 3.406 3.832 . 0 0 "[ .]" 1
243 1 19 LEU H 1 19 LEU MD2 3.500 2.510 5.000 3.703 3.503 3.912 . 0 0 "[ .]" 1
244 1 19 LEU H 1 19 LEU HG 2.500 . 2.520 2.491 2.475 2.515 . 0 0 "[ .]" 1
245 1 19 LEU HA 1 19 LEU HB2 2.500 . 3.110 3.092 3.090 3.094 . 0 0 "[ .]" 1
246 1 19 LEU HA 1 19 LEU HB3 2.500 . 2.680 2.588 2.554 2.619 . 0 0 "[ .]" 1
247 1 19 LEU HA 1 19 LEU HG 3.500 2.510 3.500 3.058 2.947 3.156 . 0 0 "[ .]" 1
248 1 19 LEU MD1 1 19 LEU HG 2.500 . 4.000 2.191 2.186 2.194 . 0 0 "[ .]" 1
249 1 19 LEU MD2 1 19 LEU HG 2.500 . 4.000 2.191 2.189 2.193 . 0 0 "[ .]" 1
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