NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
445498 |
2kk7   |
16354 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2kk7
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 416
_Distance_constraint_stats_list.Viol_count 1671
_Distance_constraint_stats_list.Viol_total 1476.692
_Distance_constraint_stats_list.Viol_max 0.200
_Distance_constraint_stats_list.Viol_rms 0.0260
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0089
_Distance_constraint_stats_list.Viol_average_violations_only 0.0442
_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 MET 0.016 0.015 12 0 "[ . 1 . 2]"
1 2 ALA 1.125 0.169 12 0 "[ . 1 . 2]"
1 3 VAL 3.456 0.169 12 0 "[ . 1 . 2]"
1 4 LYS 1.008 0.086 18 0 "[ . 1 . 2]"
1 5 LEU 0.742 0.119 15 0 "[ . 1 . 2]"
1 6 MET 0.842 0.133 11 0 "[ . 1 . 2]"
1 7 GLY 0.202 0.058 8 0 "[ . 1 . 2]"
1 8 VAL 0.819 0.033 16 0 "[ . 1 . 2]"
1 9 ASP 1.809 0.057 16 0 "[ . 1 . 2]"
1 10 LYS 1.960 0.093 18 0 "[ . 1 . 2]"
1 11 ILE 9.955 0.200 10 0 "[ . 1 . 2]"
1 12 LYS 0.480 0.026 18 0 "[ . 1 . 2]"
1 13 SER 6.905 0.200 10 0 "[ . 1 . 2]"
1 14 LYS 4.245 0.114 10 0 "[ . 1 . 2]"
1 15 ILE 4.137 0.090 18 0 "[ . 1 . 2]"
1 16 LEU 3.927 0.084 5 0 "[ . 1 . 2]"
1 17 ASP 3.192 0.070 6 0 "[ . 1 . 2]"
1 18 ASP 4.210 0.114 10 0 "[ . 1 . 2]"
1 19 ALA 3.476 0.080 18 0 "[ . 1 . 2]"
1 20 LYS 1.990 0.072 10 0 "[ . 1 . 2]"
1 21 ALA 1.040 0.056 6 0 "[ . 1 . 2]"
1 22 GLU 0.209 0.019 20 0 "[ . 1 . 2]"
1 23 ALA 2.202 0.108 19 0 "[ . 1 . 2]"
1 24 ASN 2.951 0.110 20 0 "[ . 1 . 2]"
1 25 LYS 3.218 0.115 20 0 "[ . 1 . 2]"
1 26 ILE 0.885 0.052 20 0 "[ . 1 . 2]"
1 27 ILE 2.631 0.157 20 0 "[ . 1 . 2]"
1 28 SER 0.330 0.020 19 0 "[ . 1 . 2]"
1 29 GLU 0.299 0.036 19 0 "[ . 1 . 2]"
1 30 ALA 4.753 0.099 19 0 "[ . 1 . 2]"
1 31 GLU 2.466 0.073 19 0 "[ . 1 . 2]"
1 32 ALA 4.384 0.070 19 0 "[ . 1 . 2]"
1 33 GLU 2.098 0.069 2 0 "[ . 1 . 2]"
1 34 LYS 3.739 0.171 13 0 "[ . 1 . 2]"
1 35 ALA 1.209 0.049 2 0 "[ . 1 . 2]"
1 36 LYS 5.959 0.155 3 0 "[ . 1 . 2]"
1 37 ILE 9.508 0.155 3 0 "[ . 1 . 2]"
1 38 LEU 5.670 0.171 13 0 "[ . 1 . 2]"
1 39 GLU 1.357 0.049 2 0 "[ . 1 . 2]"
1 40 LYS 1.650 0.095 3 0 "[ . 1 . 2]"
1 41 ALA 6.675 0.140 14 0 "[ . 1 . 2]"
1 42 LYS 0.230 0.047 3 0 "[ . 1 . 2]"
1 43 GLU 0.458 0.029 1 0 "[ . 1 . 2]"
1 44 GLU 0.296 0.080 14 0 "[ . 1 . 2]"
1 45 ALA 1.670 0.104 8 0 "[ . 1 . 2]"
1 46 GLU 0.179 0.024 8 0 "[ . 1 . 2]"
1 47 LYS 0.335 0.058 14 0 "[ . 1 . 2]"
1 48 ARG 0.500 0.080 14 0 "[ . 1 . 2]"
1 49 LYS 0.362 0.094 10 0 "[ . 1 . 2]"
1 50 ALA 0.126 0.017 2 0 "[ . 1 . 2]"
1 51 GLU 0.077 0.077 20 0 "[ . 1 . 2]"
1 52 ILE 0.000 0.000 . 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 MET H1 1 1 MET HA . . 5.000 2.451 2.273 2.879 . 0 0 "[ . 1 . 2]" 1
2 1 1 MET H1 1 1 MET QB . . 3.500 2.963 2.071 3.500 0.000 13 0 "[ . 1 . 2]" 1
3 1 1 MET H1 1 1 MET QG . . 5.000 3.246 2.274 4.310 . 0 0 "[ . 1 . 2]" 1
4 1 1 MET HA 1 2 ALA H . . 3.500 2.672 2.163 3.497 . 0 0 "[ . 1 . 2]" 1
5 1 1 MET HA 1 3 VAL H . . 4.500 3.840 3.123 4.515 0.015 12 0 "[ . 1 . 2]" 1
6 1 1 MET QB 1 2 ALA H . . 4.000 3.421 2.216 3.999 . 0 0 "[ . 1 . 2]" 1
7 1 1 MET QG 1 2 ALA H . . 5.000 3.765 2.109 4.551 . 0 0 "[ . 1 . 2]" 1
8 1 2 ALA H 1 2 ALA HA . . 2.800 2.679 2.275 2.886 0.086 1 0 "[ . 1 . 2]" 1
9 1 2 ALA H 1 2 ALA MB . . 2.800 2.546 2.048 2.852 0.052 11 0 "[ . 1 . 2]" 1
10 1 2 ALA H 1 3 VAL H . . 3.500 2.454 1.877 3.259 . 0 0 "[ . 1 . 2]" 1
11 1 2 ALA HA 1 3 VAL H . . 3.500 3.334 2.370 3.554 0.054 13 0 "[ . 1 . 2]" 1
12 1 2 ALA MB 1 3 VAL H . . 3.500 3.003 2.115 3.669 0.169 12 0 "[ . 1 . 2]" 1
13 1 3 VAL H 1 3 VAL HA . . 2.800 2.904 2.884 2.936 0.136 14 0 "[ . 1 . 2]" 1
14 1 3 VAL H 1 3 VAL HB . . 3.000 2.740 2.525 2.950 . 0 0 "[ . 1 . 2]" 1
15 1 3 VAL H 1 3 VAL QG . . 2.800 2.514 2.136 2.820 0.020 11 0 "[ . 1 . 2]" 1
16 1 3 VAL H 1 4 LYS QB . . 4.000 3.864 3.430 4.022 0.022 18 0 "[ . 1 . 2]" 1
17 1 3 VAL H 1 5 LEU H . . 5.000 4.093 3.066 4.792 . 0 0 "[ . 1 . 2]" 1
18 1 3 VAL HA 1 4 LYS H . . 3.500 3.513 3.444 3.564 0.064 18 0 "[ . 1 . 2]" 1
19 1 3 VAL HA 1 7 GLY H . . 5.500 5.142 3.532 5.529 0.029 15 0 "[ . 1 . 2]" 1
20 1 3 VAL HB 1 4 LYS H . . 3.500 2.637 1.929 3.050 . 0 0 "[ . 1 . 2]" 1
21 1 3 VAL QG 1 4 LYS H . . 3.500 3.267 2.880 3.459 . 0 0 "[ . 1 . 2]" 1
22 1 4 LYS H 1 4 LYS HA . . 2.800 2.667 2.276 2.800 0.000 19 0 "[ . 1 . 2]" 1
23 1 4 LYS H 1 4 LYS QB . . 3.500 2.337 2.041 3.085 . 0 0 "[ . 1 . 2]" 1
24 1 4 LYS H 1 4 LYS QD . . 5.000 3.876 2.839 5.001 0.001 18 0 "[ . 1 . 2]" 1
25 1 4 LYS H 1 4 LYS QE . . 3.500 3.120 2.333 3.501 0.001 18 0 "[ . 1 . 2]" 1
26 1 4 LYS H 1 4 LYS QG . . 4.000 3.380 2.005 4.001 0.001 15 0 "[ . 1 . 2]" 1
27 1 4 LYS H 1 5 LEU H . . 3.500 2.822 2.614 3.096 . 0 0 "[ . 1 . 2]" 1
28 1 4 LYS QB 1 5 LEU H . . 3.500 2.869 2.122 3.586 0.086 18 0 "[ . 1 . 2]" 1
29 1 5 LEU H 1 5 LEU HA . . 2.800 2.783 2.275 2.919 0.119 15 0 "[ . 1 . 2]" 1
30 1 5 LEU H 1 5 LEU QB . . 3.000 2.291 2.020 3.041 0.041 18 0 "[ . 1 . 2]" 1
31 1 5 LEU H 1 5 LEU MD1 . . 4.500 3.608 2.557 4.508 0.008 13 0 "[ . 1 . 2]" 1
32 1 5 LEU H 1 5 LEU MD2 . . 4.500 3.453 2.338 4.368 . 0 0 "[ . 1 . 2]" 1
33 1 5 LEU QB 1 6 MET H . . 3.500 2.353 1.915 3.528 0.028 18 0 "[ . 1 . 2]" 1
34 1 5 LEU MD1 1 6 MET H . . 4.500 3.635 1.866 4.500 . 7 0 "[ . 1 . 2]" 1
35 1 5 LEU MD2 1 6 MET H . . 4.500 3.744 1.954 4.483 . 0 0 "[ . 1 . 2]" 1
36 1 6 MET H 1 6 MET HA . . 2.800 2.778 2.273 2.933 0.133 11 0 "[ . 1 . 2]" 1
37 1 6 MET H 1 6 MET QB . . 3.500 2.699 2.123 3.410 . 0 0 "[ . 1 . 2]" 1
38 1 6 MET H 1 6 MET HG2 . . 4.000 2.925 1.980 4.016 0.016 6 0 "[ . 1 . 2]" 1
39 1 6 MET H 1 6 MET HG3 . . 4.000 3.228 2.229 4.000 . 0 0 "[ . 1 . 2]" 1
40 1 6 MET H 1 7 GLY H . . 4.000 3.287 1.896 4.006 0.006 3 0 "[ . 1 . 2]" 1
41 1 6 MET HA 1 7 GLY H . . 3.500 2.777 2.146 3.558 0.058 8 0 "[ . 1 . 2]" 1
42 1 6 MET QB 1 7 GLY H . . 4.000 3.507 2.093 3.997 . 0 0 "[ . 1 . 2]" 1
43 1 6 MET HG2 1 7 GLY H . . 5.000 4.456 2.732 5.000 . 19 0 "[ . 1 . 2]" 1
44 1 7 GLY H 1 7 GLY QA . . 2.800 2.304 2.191 2.501 . 0 0 "[ . 1 . 2]" 1
45 1 7 GLY H 1 8 VAL QG . . 4.500 3.714 2.929 4.313 . 0 0 "[ . 1 . 2]" 1
46 1 7 GLY QA 1 8 VAL H . . 3.000 2.660 2.172 2.879 . 0 0 "[ . 1 . 2]" 1
47 1 7 GLY HA2 1 11 ILE H . . 5.000 4.635 4.361 5.011 0.011 16 0 "[ . 1 . 2]" 1
48 1 8 VAL H 1 8 VAL HA . . 2.800 2.791 2.770 2.819 0.019 13 0 "[ . 1 . 2]" 1
49 1 8 VAL H 1 8 VAL HB . . 3.000 2.575 2.483 2.670 . 0 0 "[ . 1 . 2]" 1
50 1 8 VAL H 1 8 VAL QG . . 3.000 2.088 1.912 2.287 . 0 0 "[ . 1 . 2]" 1
51 1 8 VAL H 1 9 ASP H . . 4.300 2.693 2.616 2.750 . 0 0 "[ . 1 . 2]" 1
52 1 8 VAL H 1 11 ILE H . . 5.000 5.008 4.938 5.015 0.015 2 0 "[ . 1 . 2]" 1
53 1 8 VAL HA 1 9 ASP H . . 3.500 3.500 3.461 3.516 0.016 16 0 "[ . 1 . 2]" 1
54 1 8 VAL HA 1 10 LYS H . . 4.000 4.024 4.001 4.033 0.033 16 0 "[ . 1 . 2]" 1
55 1 8 VAL HA 1 11 ILE H . . 4.000 3.509 3.440 3.537 . 0 0 "[ . 1 . 2]" 1
56 1 8 VAL HA 1 12 LYS H . . 5.000 3.732 3.704 3.904 . 0 0 "[ . 1 . 2]" 1
57 1 8 VAL HB 1 9 ASP H . . 4.000 3.285 2.734 4.000 . 0 0 "[ . 1 . 2]" 1
58 1 8 VAL QG 1 9 ASP H . . 4.000 2.850 1.933 3.414 . 0 0 "[ . 1 . 2]" 1
59 1 9 ASP H 1 9 ASP QB . . 3.500 2.175 2.102 2.260 . 0 0 "[ . 1 . 2]" 1
60 1 9 ASP H 1 10 LYS H . . 4.500 2.541 2.440 2.565 . 0 0 "[ . 1 . 2]" 1
61 1 9 ASP HA 1 10 LYS H . . 5.000 3.475 3.461 3.478 . 0 0 "[ . 1 . 2]" 1
62 1 9 ASP HA 1 12 LYS H . . 4.500 3.731 3.640 3.754 . 0 0 "[ . 1 . 2]" 1
63 1 9 ASP HA 1 13 SER H . . 4.000 4.041 3.988 4.049 0.049 16 0 "[ . 1 . 2]" 1
64 1 9 ASP QB 1 10 LYS H . . 4.200 2.909 2.875 2.966 . 0 0 "[ . 1 . 2]" 1
65 1 9 ASP QB 1 11 ILE H . . 5.000 5.043 4.937 5.057 0.057 16 0 "[ . 1 . 2]" 1
66 1 9 ASP QB 1 13 SER H . . 5.000 4.950 4.910 4.971 . 0 0 "[ . 1 . 2]" 1
67 1 10 LYS H 1 10 LYS QB . . 3.500 2.200 2.075 2.464 . 0 0 "[ . 1 . 2]" 1
68 1 10 LYS H 1 10 LYS QD . . 4.500 4.105 3.003 4.474 . 0 0 "[ . 1 . 2]" 1
69 1 10 LYS H 1 10 LYS QG . . 4.000 3.501 2.212 3.995 . 0 0 "[ . 1 . 2]" 1
70 1 10 LYS H 1 11 ILE H . . 5.000 2.573 2.449 2.593 . 0 0 "[ . 1 . 2]" 1
71 1 10 LYS HA 1 11 ILE H . . 5.000 3.561 3.540 3.563 . 0 0 "[ . 1 . 2]" 1
72 1 10 LYS HA 1 12 LYS H . . 4.700 4.467 4.383 4.494 . 0 0 "[ . 1 . 2]" 1
73 1 10 LYS HA 1 13 SER H . . 4.000 3.543 3.511 3.551 . 0 0 "[ . 1 . 2]" 1
74 1 10 LYS HA 1 14 LYS H . . 4.000 4.074 4.005 4.093 0.093 18 0 "[ . 1 . 2]" 1
75 1 11 ILE H 1 11 ILE HA . . 2.800 2.829 2.826 2.850 0.050 10 0 "[ . 1 . 2]" 1
76 1 11 ILE H 1 11 ILE HB . . 3.500 3.613 3.611 3.619 0.119 10 0 "[ . 1 . 2]" 1
77 1 11 ILE H 1 11 ILE MD . . 3.500 3.497 3.461 3.504 0.004 18 0 "[ . 1 . 2]" 1
78 1 11 ILE H 1 11 ILE HG12 . . 3.500 3.172 3.158 3.200 . 0 0 "[ . 1 . 2]" 1
79 1 11 ILE H 1 11 ILE MG . . 4.000 2.360 2.254 2.468 . 0 0 "[ . 1 . 2]" 1
80 1 11 ILE H 1 12 LYS H . . 3.500 2.605 2.526 2.618 . 0 0 "[ . 1 . 2]" 1
81 1 11 ILE HA 1 12 LYS H . . 3.500 3.522 3.510 3.526 0.026 18 0 "[ . 1 . 2]" 1
82 1 11 ILE HA 1 13 SER H . . 5.000 4.105 4.092 4.235 . 0 0 "[ . 1 . 2]" 1
83 1 11 ILE HA 1 14 LYS H . . 4.200 3.294 3.279 3.368 . 0 0 "[ . 1 . 2]" 1
84 1 11 ILE HA 1 15 ILE H . . 4.000 4.083 4.056 4.090 0.090 18 0 "[ . 1 . 2]" 1
85 1 11 ILE MD 1 12 LYS H . . 3.500 2.157 2.139 2.212 . 0 0 "[ . 1 . 2]" 1
86 1 11 ILE MD 1 13 SER H . . 4.000 4.192 4.188 4.200 0.200 10 0 "[ . 1 . 2]" 1
87 1 11 ILE MG 1 14 LYS H . . 5.500 5.015 4.987 5.082 . 0 0 "[ . 1 . 2]" 1
88 1 12 LYS H 1 12 LYS QB . . 3.500 2.227 2.224 2.231 . 0 0 "[ . 1 . 2]" 1
89 1 12 LYS H 1 12 LYS QD . . 4.000 3.994 3.953 4.003 0.003 1 0 "[ . 1 . 2]" 1
90 1 12 LYS H 1 12 LYS QE . . 5.000 4.862 4.671 5.020 0.020 2 0 "[ . 1 . 2]" 1
91 1 12 LYS H 1 12 LYS QG . . 5.000 4.037 4.028 4.046 . 0 0 "[ . 1 . 2]" 1
92 1 12 LYS H 1 13 SER H . . 3.500 2.500 2.442 2.515 . 0 0 "[ . 1 . 2]" 1
93 1 12 LYS H 1 14 LYS H . . 5.500 3.866 3.731 3.882 . 0 0 "[ . 1 . 2]" 1
94 1 12 LYS HA 1 13 SER H . . 3.500 3.470 3.467 3.486 . 0 0 "[ . 1 . 2]" 1
95 1 12 LYS HA 1 15 ILE H . . 5.000 4.471 4.442 4.688 . 0 0 "[ . 1 . 2]" 1
96 1 12 LYS HA 1 16 LEU H . . 4.500 4.349 4.261 4.447 . 0 0 "[ . 1 . 2]" 1
97 1 12 LYS QB 1 13 SER H . . 3.000 2.909 2.859 2.918 . 0 0 "[ . 1 . 2]" 1
98 1 12 LYS QD 1 13 SER H . . 3.500 3.284 3.093 3.489 . 0 0 "[ . 1 . 2]" 1
99 1 12 LYS HE2 1 13 SER H . . 5.000 4.421 3.833 5.001 0.001 6 0 "[ . 1 . 2]" 1
100 1 13 SER H 1 13 SER HA . . 2.800 2.912 2.911 2.913 0.113 13 0 "[ . 1 . 2]" 1
101 1 13 SER H 1 14 LYS H . . 3.500 2.232 2.228 2.239 . 0 0 "[ . 1 . 2]" 1
102 1 13 SER HA 1 16 LEU H . . 4.000 3.677 3.652 3.748 . 0 0 "[ . 1 . 2]" 1
103 1 13 SER HA 1 17 ASP H . . 4.000 3.245 3.232 3.259 . 0 0 "[ . 1 . 2]" 1
104 1 13 SER QB 1 14 LYS H . . 4.000 3.106 2.909 3.608 . 0 0 "[ . 1 . 2]" 1
105 1 14 LYS H 1 14 LYS HB2 . . 3.800 2.225 2.197 2.701 . 0 0 "[ . 1 . 2]" 1
106 1 14 LYS H 1 14 LYS HB3 . . 3.800 2.877 2.364 2.906 . 0 0 "[ . 1 . 2]" 1
107 1 14 LYS H 1 14 LYS QD . . 5.000 4.465 4.265 4.480 . 0 0 "[ . 1 . 2]" 1
108 1 14 LYS H 1 14 LYS HE2 . . 5.500 4.818 4.774 5.528 0.028 10 0 "[ . 1 . 2]" 1
109 1 14 LYS H 1 14 LYS HE3 . . 5.500 5.339 5.312 5.352 . 0 0 "[ . 1 . 2]" 1
110 1 14 LYS H 1 14 LYS QG . . 4.500 3.843 3.833 3.974 . 0 0 "[ . 1 . 2]" 1
111 1 14 LYS H 1 15 ILE H . . 4.000 2.996 2.984 3.070 . 0 0 "[ . 1 . 2]" 1
112 1 14 LYS H 1 15 ILE MD . . 5.500 4.069 3.954 4.100 . 0 0 "[ . 1 . 2]" 1
113 1 14 LYS H 1 16 LEU H . . 5.400 3.916 3.726 3.942 . 0 0 "[ . 1 . 2]" 1
114 1 14 LYS H 1 17 ASP H . . 5.500 4.552 4.470 4.590 . 0 0 "[ . 1 . 2]" 1
115 1 14 LYS H 1 18 ASP H . . 5.500 5.569 5.560 5.614 0.114 10 0 "[ . 1 . 2]" 1
116 1 14 LYS HA 1 17 ASP H . . 4.000 4.042 4.018 4.050 0.050 2 0 "[ . 1 . 2]" 1
117 1 14 LYS HA 1 18 ASP H . . 4.400 3.854 3.825 3.957 . 0 0 "[ . 1 . 2]" 1
118 1 14 LYS QB 1 18 ASP H . . 5.350 5.050 5.034 5.270 . 0 0 "[ . 1 . 2]" 1
119 1 14 LYS QD 1 18 ASP H . . 4.650 3.751 3.665 4.682 0.032 10 0 "[ . 1 . 2]" 1
120 1 14 LYS HE2 1 15 ILE H . . 5.200 2.947 2.897 3.695 . 0 0 "[ . 1 . 2]" 1
121 1 14 LYS HE2 1 16 LEU H . . 5.340 5.359 5.265 5.365 0.025 1 0 "[ . 1 . 2]" 1
122 1 14 LYS HE3 1 15 ILE H . . 5.200 3.332 3.239 4.389 . 0 0 "[ . 1 . 2]" 1
123 1 14 LYS HE3 1 16 LEU H . . 5.340 4.995 4.943 5.365 0.025 10 0 "[ . 1 . 2]" 1
124 1 15 ILE H 1 15 ILE HB . . 2.800 2.698 2.687 2.720 . 0 0 "[ . 1 . 2]" 1
125 1 15 ILE H 1 15 ILE MD . . 5.000 2.377 2.208 2.403 . 0 0 "[ . 1 . 2]" 1
126 1 15 ILE H 1 15 ILE MG . . 4.000 3.754 3.750 3.756 . 0 0 "[ . 1 . 2]" 1
127 1 15 ILE H 1 16 LEU H . . 4.000 2.734 2.691 2.770 . 0 0 "[ . 1 . 2]" 1
128 1 15 ILE H 1 18 ASP H . . 5.500 4.626 4.604 4.696 . 0 0 "[ . 1 . 2]" 1
129 1 15 ILE HA 1 16 LEU H . . 5.000 3.532 3.508 3.536 . 0 0 "[ . 1 . 2]" 1
130 1 15 ILE HA 1 18 ASP H . . 4.230 3.633 3.583 3.701 . 0 0 "[ . 1 . 2]" 1
131 1 15 ILE HA 1 19 ALA H . . 4.000 3.462 3.421 3.600 . 0 0 "[ . 1 . 2]" 1
132 1 15 ILE HB 1 18 ASP H . . 5.500 5.520 5.507 5.567 0.067 10 0 "[ . 1 . 2]" 1
133 1 15 ILE HB 1 19 ALA H . . 5.230 5.269 5.246 5.310 0.080 18 0 "[ . 1 . 2]" 1
134 1 15 ILE MD 1 16 LEU H . . 3.500 3.565 3.539 3.571 0.071 7 0 "[ . 1 . 2]" 1
135 1 15 ILE MG 1 18 ASP H . . 5.500 4.841 4.780 4.880 . 0 0 "[ . 1 . 2]" 1
136 1 16 LEU H 1 16 LEU HA . . 2.800 2.806 2.799 2.819 0.019 10 0 "[ . 1 . 2]" 1
137 1 16 LEU H 1 16 LEU HB2 . . 3.500 2.294 2.176 2.698 . 0 0 "[ . 1 . 2]" 1
138 1 16 LEU H 1 16 LEU HB3 . . 3.500 3.060 2.323 3.508 0.008 6 0 "[ . 1 . 2]" 1
139 1 16 LEU H 1 16 LEU QD . . 3.500 3.054 2.009 3.584 0.084 5 0 "[ . 1 . 2]" 1
140 1 16 LEU H 1 17 ASP H . . 3.500 2.867 2.824 2.889 . 0 0 "[ . 1 . 2]" 1
141 1 16 LEU H 1 18 ASP H . . 4.500 3.914 3.867 3.951 . 0 0 "[ . 1 . 2]" 1
142 1 16 LEU H 1 19 ALA H . . 5.000 4.633 4.516 4.680 . 0 0 "[ . 1 . 2]" 1
143 1 16 LEU HA 1 17 ASP H . . 3.500 3.570 3.568 3.570 0.070 6 0 "[ . 1 . 2]" 1
144 1 16 LEU HA 1 19 ALA H . . 4.000 3.896 3.695 3.975 . 0 0 "[ . 1 . 2]" 1
145 1 16 LEU HA 1 20 LYS H . . 4.000 3.948 3.790 4.012 0.012 14 0 "[ . 1 . 2]" 1
146 1 16 LEU HB3 1 17 ASP H . . 3.850 2.518 2.089 2.901 . 0 0 "[ . 1 . 2]" 1
147 1 16 LEU QD 1 17 ASP H . . 4.000 3.457 2.201 3.866 . 0 0 "[ . 1 . 2]" 1
148 1 16 LEU QD 1 20 LYS H . . 4.480 4.290 3.310 4.492 0.012 4 0 "[ . 1 . 2]" 1
149 1 17 ASP H 1 17 ASP HA . . 2.800 2.812 2.793 2.828 0.028 4 0 "[ . 1 . 2]" 1
150 1 17 ASP H 1 17 ASP HB2 . . 3.530 2.418 2.312 2.543 . 0 0 "[ . 1 . 2]" 1
151 1 17 ASP H 1 17 ASP HB3 . . 3.530 2.900 2.522 3.588 0.058 13 0 "[ . 1 . 2]" 1
152 1 17 ASP H 1 18 ASP H . . 3.500 2.653 2.605 2.701 . 0 0 "[ . 1 . 2]" 1
153 1 17 ASP HA 1 18 ASP H . . 3.500 3.519 3.515 3.522 0.022 5 0 "[ . 1 . 2]" 1
154 1 17 ASP HA 1 20 LYS H . . 4.000 3.853 3.569 4.010 0.010 17 0 "[ . 1 . 2]" 1
155 1 17 ASP HA 1 21 ALA H . . 4.000 3.879 3.666 4.005 0.005 16 0 "[ . 1 . 2]" 1
156 1 18 ASP H 1 18 ASP HA . . 2.800 2.822 2.812 2.835 0.035 18 0 "[ . 1 . 2]" 1
157 1 18 ASP H 1 18 ASP HB2 . . 3.500 2.577 2.267 2.961 . 0 0 "[ . 1 . 2]" 1
158 1 18 ASP H 1 18 ASP HB3 . . 3.500 2.575 2.188 3.542 0.042 14 0 "[ . 1 . 2]" 1
159 1 18 ASP H 1 19 ALA H . . 2.800 2.782 2.667 2.821 0.021 5 0 "[ . 1 . 2]" 1
160 1 18 ASP H 1 21 ALA H . . 5.400 4.585 4.498 4.709 . 0 0 "[ . 1 . 2]" 1
161 1 18 ASP HA 1 19 ALA H . . 3.500 3.566 3.552 3.570 0.070 6 0 "[ . 1 . 2]" 1
162 1 18 ASP HA 1 21 ALA H . . 4.360 3.647 3.553 3.812 . 0 0 "[ . 1 . 2]" 1
163 1 18 ASP HA 1 22 GLU H . . 4.370 4.107 3.815 4.371 0.001 6 0 "[ . 1 . 2]" 1
164 1 18 ASP HB2 1 19 ALA H . . 4.000 3.619 2.437 4.006 0.006 10 0 "[ . 1 . 2]" 1
165 1 18 ASP HB3 1 19 ALA H . . 4.000 2.409 2.197 3.095 . 0 0 "[ . 1 . 2]" 1
166 1 19 ALA H 1 19 ALA HA . . 2.800 2.784 2.760 2.813 0.013 5 0 "[ . 1 . 2]" 1
167 1 19 ALA H 1 19 ALA MB . . 3.000 2.204 2.150 2.233 . 0 0 "[ . 1 . 2]" 1
168 1 19 ALA H 1 20 LYS H . . 3.500 2.855 2.645 3.001 . 0 0 "[ . 1 . 2]" 1
169 1 19 ALA H 1 22 GLU HB2 . . 5.000 4.998 4.925 5.008 0.008 19 0 "[ . 1 . 2]" 1
170 1 19 ALA HA 1 20 LYS H . . 3.500 3.556 3.516 3.572 0.072 10 0 "[ . 1 . 2]" 1
171 1 19 ALA HA 1 22 GLU H . . 4.000 3.547 3.462 3.762 . 0 0 "[ . 1 . 2]" 1
172 1 19 ALA HA 1 23 ALA H . . 4.500 4.376 4.070 4.501 0.001 13 0 "[ . 1 . 2]" 1
173 1 20 LYS H 1 20 LYS HA . . 2.940 2.794 2.756 2.836 . 0 0 "[ . 1 . 2]" 1
174 1 20 LYS H 1 20 LYS QB . . 3.280 2.297 2.106 2.516 . 0 0 "[ . 1 . 2]" 1
175 1 20 LYS H 1 20 LYS QD . . 3.860 3.572 2.610 3.863 0.003 18 0 "[ . 1 . 2]" 1
176 1 20 LYS H 1 20 LYS HE2 . . 5.000 4.129 2.348 5.019 0.019 14 0 "[ . 1 . 2]" 1
177 1 20 LYS H 1 20 LYS QG . . 3.600 2.677 2.066 3.636 0.036 4 0 "[ . 1 . 2]" 1
178 1 20 LYS H 1 21 ALA H . . 2.800 2.716 2.627 2.799 . 0 0 "[ . 1 . 2]" 1
179 1 20 LYS HA 1 21 ALA H . . 3.500 3.527 3.506 3.556 0.056 6 0 "[ . 1 . 2]" 1
180 1 20 LYS HA 1 23 ALA H . . 4.000 3.583 3.499 3.702 . 0 0 "[ . 1 . 2]" 1
181 1 20 LYS HA 1 24 ASN H . . 4.300 4.299 4.279 4.303 0.003 12 0 "[ . 1 . 2]" 1
182 1 20 LYS QB 1 21 ALA H . . 3.630 2.966 2.489 3.489 . 0 0 "[ . 1 . 2]" 1
183 1 20 LYS QB 1 24 ASN HD21 . . 5.440 3.045 2.620 4.136 . 0 0 "[ . 1 . 2]" 1
184 1 20 LYS QB 1 24 ASN HD22 . . 5.440 3.196 2.822 4.041 . 0 0 "[ . 1 . 2]" 1
185 1 20 LYS HE2 1 21 ALA H . . 5.000 4.833 4.149 5.007 0.007 15 0 "[ . 1 . 2]" 1
186 1 20 LYS QG 1 24 ASN HD21 . . 5.500 4.180 2.908 5.133 . 0 0 "[ . 1 . 2]" 1
187 1 20 LYS QG 1 24 ASN HD22 . . 5.500 4.288 3.527 5.213 . 0 0 "[ . 1 . 2]" 1
188 1 21 ALA H 1 21 ALA HA . . 2.800 2.823 2.799 2.839 0.039 19 0 "[ . 1 . 2]" 1
189 1 21 ALA H 1 21 ALA MB . . 3.120 2.207 2.029 2.240 . 0 0 "[ . 1 . 2]" 1
190 1 21 ALA H 1 22 GLU H . . 4.170 2.665 2.607 2.743 . 0 0 "[ . 1 . 2]" 1
191 1 21 ALA H 1 23 ALA H . . 5.000 4.138 3.909 4.374 . 0 0 "[ . 1 . 2]" 1
192 1 21 ALA HA 1 24 ASN H . . 3.920 3.242 3.184 3.329 . 0 0 "[ . 1 . 2]" 1
193 1 21 ALA HA 1 25 LYS H . . 4.400 4.058 3.980 4.214 . 0 0 "[ . 1 . 2]" 1
194 1 21 ALA MB 1 22 GLU H . . 3.330 2.531 2.356 2.688 . 0 0 "[ . 1 . 2]" 1
195 1 22 GLU H 1 22 GLU HA . . 2.800 2.798 2.770 2.819 0.019 20 0 "[ . 1 . 2]" 1
196 1 22 GLU H 1 22 GLU QB . . 3.150 2.090 2.049 2.285 . 0 0 "[ . 1 . 2]" 1
197 1 22 GLU H 1 22 GLU QG . . 3.990 3.639 2.585 3.892 . 0 0 "[ . 1 . 2]" 1
198 1 22 GLU H 1 23 ALA H . . 3.840 2.704 2.630 2.783 . 0 0 "[ . 1 . 2]" 1
199 1 22 GLU HA 1 25 LYS H . . 4.000 3.600 3.470 3.699 . 0 0 "[ . 1 . 2]" 1
200 1 22 GLU HA 1 26 ILE H . . 4.400 4.355 3.839 4.404 0.004 7 0 "[ . 1 . 2]" 1
201 1 22 GLU QB 1 23 ALA H . . 3.920 2.663 2.530 2.813 . 0 0 "[ . 1 . 2]" 1
202 1 22 GLU QG 1 23 ALA H . . 4.340 4.287 4.206 4.342 0.002 19 0 "[ . 1 . 2]" 1
203 1 22 GLU QG 1 24 ASN H . . 5.500 5.502 5.490 5.507 0.007 10 0 "[ . 1 . 2]" 1
204 1 22 GLU QG 1 25 LYS H . . 5.500 5.186 5.119 5.429 . 0 0 "[ . 1 . 2]" 1
205 1 23 ALA H 1 23 ALA HA . . 2.800 2.883 2.878 2.908 0.108 19 0 "[ . 1 . 2]" 1
206 1 23 ALA H 1 23 ALA MB . . 3.000 2.209 2.084 2.303 . 0 0 "[ . 1 . 2]" 1
207 1 23 ALA H 1 24 ASN HA . . 5.000 5.024 4.936 5.031 0.031 2 0 "[ . 1 . 2]" 1
208 1 23 ALA H 1 24 ASN QB . . 4.740 4.173 4.075 4.275 . 0 0 "[ . 1 . 2]" 1
209 1 23 ALA HA 1 24 ASN H . . 3.500 3.433 3.417 3.444 . 0 0 "[ . 1 . 2]" 1
210 1 23 ALA HA 1 26 ILE H . . 4.000 3.421 3.366 3.593 . 0 0 "[ . 1 . 2]" 1
211 1 23 ALA HA 1 27 ILE H . . 4.500 4.218 4.138 4.505 0.005 19 0 "[ . 1 . 2]" 1
212 1 23 ALA MB 1 24 ASN H . . 3.420 2.978 2.926 3.032 . 0 0 "[ . 1 . 2]" 1
213 1 23 ALA MB 1 24 ASN HD21 . . 5.500 4.779 2.748 5.386 . 0 0 "[ . 1 . 2]" 1
214 1 23 ALA MB 1 24 ASN HD22 . . 5.500 4.983 3.915 5.374 . 0 0 "[ . 1 . 2]" 1
215 1 24 ASN H 1 24 ASN HA . . 2.800 2.896 2.888 2.910 0.110 20 0 "[ . 1 . 2]" 1
216 1 24 ASN H 1 24 ASN QB . . 3.380 2.175 2.142 2.247 . 0 0 "[ . 1 . 2]" 1
217 1 24 ASN H 1 24 ASN HD21 . . 5.000 3.741 2.591 4.153 . 0 0 "[ . 1 . 2]" 1
218 1 24 ASN H 1 24 ASN HD22 . . 5.000 4.743 4.244 4.960 . 0 0 "[ . 1 . 2]" 1
219 1 24 ASN H 1 25 LYS H . . 3.500 2.313 2.241 2.356 . 0 0 "[ . 1 . 2]" 1
220 1 24 ASN H 1 25 LYS QB . . 5.000 4.121 3.933 4.531 . 0 0 "[ . 1 . 2]" 1
221 1 24 ASN H 1 25 LYS QD . . 5.000 4.933 4.564 5.104 0.104 19 0 "[ . 1 . 2]" 1
222 1 24 ASN HA 1 25 LYS H . . 3.500 3.453 3.422 3.471 . 0 0 "[ . 1 . 2]" 1
223 1 24 ASN HA 1 26 ILE H . . 5.500 4.219 4.103 4.561 . 0 0 "[ . 1 . 2]" 1
224 1 24 ASN HA 1 27 ILE H . . 4.000 3.670 3.614 3.836 . 0 0 "[ . 1 . 2]" 1
225 1 24 ASN HA 1 28 SER H . . 4.500 4.504 4.363 4.520 0.020 19 0 "[ . 1 . 2]" 1
226 1 24 ASN QB 1 25 LYS H . . 4.000 2.982 2.918 3.073 . 0 0 "[ . 1 . 2]" 1
227 1 24 ASN QB 1 27 ILE H . . 5.500 5.089 5.049 5.182 . 0 0 "[ . 1 . 2]" 1
228 1 24 ASN QB 1 28 SER H . . 5.500 5.326 5.156 5.377 . 0 0 "[ . 1 . 2]" 1
229 1 25 LYS H 1 25 LYS HA . . 2.800 2.910 2.901 2.915 0.115 20 0 "[ . 1 . 2]" 1
230 1 25 LYS H 1 25 LYS HB2 . . 4.000 2.433 2.163 3.641 . 0 0 "[ . 1 . 2]" 1
231 1 25 LYS H 1 25 LYS HB3 . . 4.000 3.098 2.215 3.638 . 0 0 "[ . 1 . 2]" 1
232 1 25 LYS H 1 25 LYS QD . . 4.210 3.409 3.212 3.544 . 0 0 "[ . 1 . 2]" 1
233 1 25 LYS H 1 25 LYS QG . . 4.190 3.675 1.815 4.075 . 0 0 "[ . 1 . 2]" 1
234 1 25 LYS H 1 26 ILE HA . . 5.200 4.924 4.907 4.981 . 0 0 "[ . 1 . 2]" 1
235 1 25 LYS H 1 26 ILE MD . . 5.500 5.435 4.990 5.552 0.052 20 0 "[ . 1 . 2]" 1
236 1 25 LYS H 1 26 ILE MG . . 5.120 3.905 3.800 3.930 . 0 0 "[ . 1 . 2]" 1
237 1 25 LYS HA 1 28 SER H . . 4.000 3.494 3.242 3.570 . 0 0 "[ . 1 . 2]" 1
238 1 25 LYS HA 1 29 GLU H . . 4.000 3.638 3.347 3.767 . 0 0 "[ . 1 . 2]" 1
239 1 25 LYS HB2 1 27 ILE H . . 5.500 5.453 5.178 5.571 0.071 20 0 "[ . 1 . 2]" 1
240 1 25 LYS QD 1 29 GLU H . . 5.000 4.880 4.424 5.002 0.002 2 0 "[ . 1 . 2]" 1
241 1 26 ILE H 1 26 ILE HB . . 4.000 2.779 2.348 3.623 . 0 0 "[ . 1 . 2]" 1
242 1 26 ILE H 1 26 ILE MD . . 4.000 3.847 3.585 3.920 . 0 0 "[ . 1 . 2]" 1
243 1 26 ILE H 1 26 ILE MG . . 4.000 2.298 2.232 2.431 . 0 0 "[ . 1 . 2]" 1
244 1 26 ILE H 1 27 ILE H . . 4.000 2.384 2.295 2.576 . 0 0 "[ . 1 . 2]" 1
245 1 26 ILE H 1 28 SER H . . 5.000 3.938 3.871 4.119 . 0 0 "[ . 1 . 2]" 1
246 1 26 ILE HA 1 29 GLU H . . 4.000 3.789 3.673 4.005 0.005 20 0 "[ . 1 . 2]" 1
247 1 26 ILE HA 1 30 ALA H . . 4.000 4.008 4.003 4.019 0.019 19 0 "[ . 1 . 2]" 1
248 1 26 ILE MD 1 30 ALA H . . 5.000 4.793 4.690 5.008 0.008 19 0 "[ . 1 . 2]" 1
249 1 26 ILE MG 1 29 GLU H . . 5.500 5.307 5.253 5.423 . 0 0 "[ . 1 . 2]" 1
250 1 27 ILE H 1 27 ILE HB . . 3.500 3.622 3.609 3.657 0.157 20 0 "[ . 1 . 2]" 1
251 1 27 ILE H 1 27 ILE MD . . 5.000 3.662 3.622 3.688 . 0 0 "[ . 1 . 2]" 1
252 1 27 ILE H 1 27 ILE HG12 . . 5.000 2.791 2.709 2.973 . 0 0 "[ . 1 . 2]" 1
253 1 27 ILE H 1 27 ILE HG13 . . 3.500 1.987 1.934 2.041 . 0 0 "[ . 1 . 2]" 1
254 1 27 ILE H 1 27 ILE MG . . 3.500 2.486 2.367 2.610 . 0 0 "[ . 1 . 2]" 1
255 1 27 ILE H 1 28 SER H . . 3.700 2.419 2.262 2.518 . 0 0 "[ . 1 . 2]" 1
256 1 27 ILE HA 1 28 SER H . . 3.500 3.496 3.486 3.502 0.002 20 0 "[ . 1 . 2]" 1
257 1 27 ILE HA 1 30 ALA H . . 4.000 3.887 3.717 3.927 . 0 0 "[ . 1 . 2]" 1
258 1 27 ILE HA 1 31 GLU H . . 5.000 3.855 3.564 4.046 . 0 0 "[ . 1 . 2]" 1
259 1 27 ILE HB 1 28 SER H . . 4.000 3.790 3.766 3.830 . 0 0 "[ . 1 . 2]" 1
260 1 27 ILE MD 1 28 SER H . . 3.700 2.990 2.853 3.085 . 0 0 "[ . 1 . 2]" 1
261 1 27 ILE MD 1 29 GLU H . . 5.000 4.956 4.793 5.004 0.004 18 0 "[ . 1 . 2]" 1
262 1 27 ILE MD 1 31 GLU H . . 5.500 5.403 5.194 5.504 0.004 2 0 "[ . 1 . 2]" 1
263 1 27 ILE HG12 1 28 SER H . . 5.200 3.696 3.684 3.753 . 0 0 "[ . 1 . 2]" 1
264 1 27 ILE HG13 1 28 SER H . . 4.510 1.954 1.941 2.014 . 0 0 "[ . 1 . 2]" 1
265 1 27 ILE MG 1 28 SER H . . 5.500 4.025 3.972 4.056 . 0 0 "[ . 1 . 2]" 1
266 1 28 SER H 1 28 SER QB . . 3.600 2.270 2.117 2.769 . 0 0 "[ . 1 . 2]" 1
267 1 28 SER H 1 29 GLU HB2 . . 4.500 4.481 4.399 4.515 0.015 19 0 "[ . 1 . 2]" 1
268 1 28 SER H 1 31 GLU QG . . 5.000 4.603 4.268 4.928 . 0 0 "[ . 1 . 2]" 1
269 1 28 SER HA 1 31 GLU H . . 4.000 3.862 3.823 3.955 . 0 0 "[ . 1 . 2]" 1
270 1 28 SER HA 1 32 ALA H . . 4.000 3.817 3.763 3.967 . 0 0 "[ . 1 . 2]" 1
271 1 29 GLU H 1 29 GLU HA . . 2.800 2.798 2.785 2.836 0.036 19 0 "[ . 1 . 2]" 1
272 1 29 GLU H 1 29 GLU HB2 . . 3.850 2.311 2.179 2.453 . 0 0 "[ . 1 . 2]" 1
273 1 29 GLU H 1 29 GLU HB3 . . 3.850 3.269 2.848 3.585 . 0 0 "[ . 1 . 2]" 1
274 1 29 GLU H 1 31 GLU H . . 5.000 4.909 4.683 5.006 0.006 2 0 "[ . 1 . 2]" 1
275 1 29 GLU H 1 32 ALA H . . 5.500 4.866 4.828 4.896 . 0 0 "[ . 1 . 2]" 1
276 1 29 GLU HA 1 32 ALA H . . 4.000 3.994 3.893 4.016 0.016 17 0 "[ . 1 . 2]" 1
277 1 29 GLU HA 1 33 GLU H . . 4.000 3.812 3.733 4.001 0.001 19 0 "[ . 1 . 2]" 1
278 1 29 GLU HB2 1 30 ALA H . . 4.000 3.430 3.034 3.896 . 0 0 "[ . 1 . 2]" 1
279 1 29 GLU HB3 1 30 ALA H . . 4.000 3.535 3.066 3.911 . 0 0 "[ . 1 . 2]" 1
280 1 30 ALA H 1 30 ALA HA . . 2.800 2.893 2.877 2.899 0.099 19 0 "[ . 1 . 2]" 1
281 1 30 ALA H 1 30 ALA MB . . 2.800 2.238 2.158 2.266 . 0 0 "[ . 1 . 2]" 1
282 1 30 ALA H 1 31 GLU H . . 3.500 2.736 2.651 2.831 . 0 0 "[ . 1 . 2]" 1
283 1 30 ALA H 1 32 ALA H . . 3.500 3.545 3.536 3.570 0.070 19 0 "[ . 1 . 2]" 1
284 1 30 ALA HA 1 31 GLU H . . 3.500 3.570 3.566 3.573 0.073 19 0 "[ . 1 . 2]" 1
285 1 30 ALA HA 1 33 GLU H . . 4.000 4.020 4.010 4.031 0.031 6 0 "[ . 1 . 2]" 1
286 1 30 ALA HA 1 34 LYS H . . 4.000 3.817 3.676 4.005 0.005 2 0 "[ . 1 . 2]" 1
287 1 30 ALA MB 1 31 GLU H . . 2.800 2.093 2.028 2.163 . 0 0 "[ . 1 . 2]" 1
288 1 31 GLU H 1 31 GLU HA . . 2.800 2.755 2.751 2.763 . 0 0 "[ . 1 . 2]" 1
289 1 31 GLU H 1 31 GLU QB . . 3.500 2.414 2.293 2.592 . 0 0 "[ . 1 . 2]" 1
290 1 31 GLU H 1 31 GLU QG . . 4.000 2.318 2.005 2.546 . 0 0 "[ . 1 . 2]" 1
291 1 31 GLU H 1 32 ALA H . . 2.800 2.770 2.744 2.782 . 0 0 "[ . 1 . 2]" 1
292 1 31 GLU H 1 34 LYS HB3 . . 4.500 4.528 4.513 4.535 0.035 1 0 "[ . 1 . 2]" 1
293 1 31 GLU HA 1 32 ALA H . . 3.500 3.485 3.474 3.491 . 0 0 "[ . 1 . 2]" 1
294 1 31 GLU HA 1 34 LYS H . . 4.000 3.870 3.639 4.002 0.002 14 0 "[ . 1 . 2]" 1
295 1 31 GLU HA 1 35 ALA H . . 4.500 3.477 3.189 3.602 . 0 0 "[ . 1 . 2]" 1
296 1 31 GLU QB 1 32 ALA H . . 3.500 3.316 2.800 3.549 0.049 10 0 "[ . 1 . 2]" 1
297 1 31 GLU QG 1 32 ALA H . . 4.000 2.731 2.036 4.012 0.012 7 0 "[ . 1 . 2]" 1
298 1 32 ALA H 1 32 ALA HA . . 2.800 2.836 2.813 2.845 0.045 9 0 "[ . 1 . 2]" 1
299 1 32 ALA H 1 32 ALA MB . . 3.350 2.215 2.176 2.245 . 0 0 "[ . 1 . 2]" 1
300 1 32 ALA HA 1 33 GLU H . . 3.500 3.565 3.562 3.569 0.069 2 0 "[ . 1 . 2]" 1
301 1 32 ALA HA 1 35 ALA H . . 4.000 4.024 3.906 4.047 0.047 12 0 "[ . 1 . 2]" 1
302 1 32 ALA HA 1 36 LYS H . . 4.500 4.479 4.396 4.532 0.032 3 0 "[ . 1 . 2]" 1
303 1 32 ALA MB 1 33 GLU H . . 3.000 2.042 1.945 2.153 . 0 0 "[ . 1 . 2]" 1
304 1 33 GLU H 1 33 GLU HA . . 2.800 2.774 2.760 2.814 0.014 2 0 "[ . 1 . 2]" 1
305 1 33 GLU H 1 33 GLU QB . . 3.000 2.330 2.097 2.486 . 0 0 "[ . 1 . 2]" 1
306 1 33 GLU H 1 33 GLU QG . . 3.300 2.467 2.095 3.101 . 0 0 "[ . 1 . 2]" 1
307 1 33 GLU HA 1 34 LYS H . . 3.500 3.512 3.463 3.538 0.038 11 0 "[ . 1 . 2]" 1
308 1 33 GLU HA 1 36 LYS H . . 4.000 3.559 3.440 3.629 . 0 0 "[ . 1 . 2]" 1
309 1 33 GLU HA 1 37 ILE H . . 4.000 3.854 3.734 4.008 0.008 10 0 "[ . 1 . 2]" 1
310 1 34 LYS H 1 34 LYS HB2 . . 3.500 2.643 2.515 2.697 . 0 0 "[ . 1 . 2]" 1
311 1 34 LYS H 1 34 LYS HB3 . . 3.500 2.413 2.359 2.553 . 0 0 "[ . 1 . 2]" 1
312 1 34 LYS H 1 34 LYS QD . . 4.500 4.373 4.316 4.474 . 0 0 "[ . 1 . 2]" 1
313 1 34 LYS H 1 38 LEU QD . . 4.500 4.641 4.578 4.671 0.171 13 0 "[ . 1 . 2]" 1
314 1 34 LYS HA 1 37 ILE H . . 4.000 3.599 3.504 3.648 . 0 0 "[ . 1 . 2]" 1
315 1 34 LYS HA 1 38 LEU H . . 4.400 3.832 3.801 3.970 . 0 0 "[ . 1 . 2]" 1
316 1 34 LYS HB3 1 35 ALA H . . 3.500 2.213 2.174 2.354 . 0 0 "[ . 1 . 2]" 1
317 1 35 ALA H 1 35 ALA HA . . 2.800 2.794 2.789 2.830 0.030 3 0 "[ . 1 . 2]" 1
318 1 35 ALA H 1 35 ALA MB . . 2.800 2.228 2.213 2.236 . 0 0 "[ . 1 . 2]" 1
319 1 35 ALA H 1 36 LYS H . . 3.500 2.676 2.580 2.692 . 0 0 "[ . 1 . 2]" 1
320 1 35 ALA HA 1 38 LEU H . . 4.000 3.650 3.579 3.698 . 0 0 "[ . 1 . 2]" 1
321 1 35 ALA HA 1 39 GLU H . . 4.000 4.026 4.004 4.049 0.049 2 0 "[ . 1 . 2]" 1
322 1 35 ALA MB 1 36 LYS H . . 3.300 3.007 2.992 3.021 . 0 0 "[ . 1 . 2]" 1
323 1 36 LYS H 1 36 LYS HB2 . . 3.500 2.394 2.124 2.742 . 0 0 "[ . 1 . 2]" 1
324 1 36 LYS H 1 36 LYS HB3 . . 3.500 2.874 2.400 3.471 . 0 0 "[ . 1 . 2]" 1
325 1 36 LYS H 1 36 LYS HE2 . . 5.200 4.663 2.971 5.179 . 0 0 "[ . 1 . 2]" 1
326 1 36 LYS H 1 37 ILE H . . 3.700 2.516 2.459 2.542 . 0 0 "[ . 1 . 2]" 1
327 1 36 LYS H 1 37 ILE HA . . 5.000 5.143 5.108 5.155 0.155 3 0 "[ . 1 . 2]" 1
328 1 36 LYS H 1 38 LEU H . . 5.000 3.564 3.539 3.598 . 0 0 "[ . 1 . 2]" 1
329 1 36 LYS HA 1 37 ILE H . . 3.500 3.562 3.553 3.567 0.067 6 0 "[ . 1 . 2]" 1
330 1 36 LYS HA 1 39 GLU H . . 4.000 3.830 3.778 3.877 . 0 0 "[ . 1 . 2]" 1
331 1 36 LYS HA 1 40 LYS H . . 4.000 4.083 4.070 4.095 0.095 3 0 "[ . 1 . 2]" 1
332 1 36 LYS HE2 1 37 ILE H . . 5.000 4.478 3.786 5.014 0.014 6 0 "[ . 1 . 2]" 1
333 1 37 ILE H 1 37 ILE HB . . 3.500 3.621 3.609 3.634 0.134 10 0 "[ . 1 . 2]" 1
334 1 37 ILE H 1 37 ILE MD . . 4.000 3.693 3.615 3.790 . 0 0 "[ . 1 . 2]" 1
335 1 37 ILE H 1 37 ILE HG12 . . 4.000 2.305 2.101 2.536 . 0 0 "[ . 1 . 2]" 1
336 1 37 ILE H 1 37 ILE HG13 . . 3.500 2.843 2.270 3.432 . 0 0 "[ . 1 . 2]" 1
337 1 37 ILE H 1 38 LEU H . . 3.500 2.481 2.447 2.514 . 0 0 "[ . 1 . 2]" 1
338 1 37 ILE HA 1 38 LEU H . . 5.000 3.485 3.481 3.492 . 0 0 "[ . 1 . 2]" 1
339 1 37 ILE HA 1 39 GLU H . . 5.000 4.224 4.205 4.238 . 0 0 "[ . 1 . 2]" 1
340 1 37 ILE HA 1 40 LYS H . . 4.000 3.213 3.202 3.230 . 0 0 "[ . 1 . 2]" 1
341 1 37 ILE HA 1 41 ALA H . . 4.500 3.032 3.015 3.050 . 0 0 "[ . 1 . 2]" 1
342 1 37 ILE HB 1 41 ALA H . . 4.000 4.133 4.124 4.140 0.140 14 0 "[ . 1 . 2]" 1
343 1 37 ILE HG12 1 38 LEU H . . 3.500 3.020 2.480 3.550 0.050 3 0 "[ . 1 . 2]" 1
344 1 38 LEU H 1 38 LEU HA . . 2.800 2.823 2.816 2.830 0.030 6 0 "[ . 1 . 2]" 1
345 1 38 LEU H 1 38 LEU HB2 . . 3.500 2.131 2.115 2.146 . 0 0 "[ . 1 . 2]" 1
346 1 38 LEU H 1 38 LEU QD . . 3.500 2.347 2.236 2.397 . 0 0 "[ . 1 . 2]" 1
347 1 38 LEU H 1 40 LYS H . . 5.000 3.835 3.798 3.889 . 0 0 "[ . 1 . 2]" 1
348 1 38 LEU H 1 41 ALA H . . 5.500 4.547 4.529 4.564 . 0 0 "[ . 1 . 2]" 1
349 1 38 LEU HA 1 41 ALA H . . 4.000 4.101 4.082 4.123 0.123 13 0 "[ . 1 . 2]" 1
350 1 38 LEU HA 1 42 LYS H . . 4.500 3.740 3.656 3.912 . 0 0 "[ . 1 . 2]" 1
351 1 38 LEU HB2 1 39 GLU H . . 4.000 2.912 2.879 2.919 . 0 0 "[ . 1 . 2]" 1
352 1 38 LEU HB3 1 39 GLU H . . 4.000 3.284 3.220 3.340 . 0 0 "[ . 1 . 2]" 1
353 1 38 LEU QD 1 39 GLU H . . 4.000 3.925 3.908 3.948 . 0 0 "[ . 1 . 2]" 1
354 1 38 LEU QD 1 41 ALA H . . 5.000 4.836 4.784 4.932 . 0 0 "[ . 1 . 2]" 1
355 1 38 LEU QD 1 42 LYS H . . 4.880 4.485 4.309 4.927 0.047 3 0 "[ . 1 . 2]" 1
356 1 39 GLU H 1 39 GLU QB . . 3.000 2.310 2.141 2.653 . 0 0 "[ . 1 . 2]" 1
357 1 39 GLU H 1 39 GLU QG . . 3.500 2.878 2.002 3.485 . 0 0 "[ . 1 . 2]" 1
358 1 39 GLU H 1 40 LYS H . . 2.800 2.247 2.233 2.277 . 0 0 "[ . 1 . 2]" 1
359 1 39 GLU H 1 41 ALA H . . 4.000 4.019 4.003 4.028 0.028 9 0 "[ . 1 . 2]" 1
360 1 39 GLU HA 1 42 LYS H . . 4.000 3.947 3.679 4.009 0.009 19 0 "[ . 1 . 2]" 1
361 1 39 GLU HA 1 43 GLU H . . 4.000 4.020 4.002 4.029 0.029 1 0 "[ . 1 . 2]" 1
362 1 40 LYS H 1 41 ALA H . . 2.800 2.559 2.527 2.613 . 0 0 "[ . 1 . 2]" 1
363 1 40 LYS H 1 42 LYS H . . 5.500 4.175 3.987 4.284 . 0 0 "[ . 1 . 2]" 1
364 1 40 LYS HA 1 43 GLU H . . 4.000 3.788 3.644 3.838 . 0 0 "[ . 1 . 2]" 1
365 1 40 LYS HA 1 44 GLU H . . 4.000 3.631 3.572 3.886 . 0 0 "[ . 1 . 2]" 1
366 1 41 ALA H 1 41 ALA MB . . 3.500 2.230 2.209 2.243 . 0 0 "[ . 1 . 2]" 1
367 1 41 ALA H 1 42 LYS H . . 3.500 2.705 2.588 2.795 . 0 0 "[ . 1 . 2]" 1
368 1 41 ALA H 1 45 ALA H . . 5.500 5.580 5.558 5.604 0.104 8 0 "[ . 1 . 2]" 1
369 1 41 ALA HA 1 44 GLU H . . 4.500 3.710 3.411 3.841 . 0 0 "[ . 1 . 2]" 1
370 1 41 ALA HA 1 45 ALA H . . 4.000 3.496 3.440 3.554 . 0 0 "[ . 1 . 2]" 1
371 1 41 ALA MB 1 42 LYS H . . 3.940 2.275 2.202 2.502 . 0 0 "[ . 1 . 2]" 1
372 1 42 LYS H 1 42 LYS QB . . 3.000 2.272 2.202 2.381 . 0 0 "[ . 1 . 2]" 1
373 1 42 LYS H 1 42 LYS QE . . 5.500 4.541 2.575 5.207 . 0 0 "[ . 1 . 2]" 1
374 1 42 LYS H 1 42 LYS QG . . 4.500 3.485 2.309 4.044 . 0 0 "[ . 1 . 2]" 1
375 1 42 LYS H 1 43 GLU H . . 3.500 2.716 2.560 2.750 . 0 0 "[ . 1 . 2]" 1
376 1 42 LYS HA 1 45 ALA H . . 4.500 4.072 3.804 4.142 . 0 0 "[ . 1 . 2]" 1
377 1 42 LYS HA 1 46 GLU H . . 4.000 4.004 3.977 4.024 0.024 8 0 "[ . 1 . 2]" 1
378 1 43 GLU HA 1 46 GLU H . . 4.000 3.590 3.318 4.003 0.003 2 0 "[ . 1 . 2]" 1
379 1 43 GLU HA 1 47 LYS H . . 4.000 3.936 3.774 4.017 0.017 6 0 "[ . 1 . 2]" 1
380 1 44 GLU H 1 44 GLU QB . . 3.500 2.329 2.206 2.408 . 0 0 "[ . 1 . 2]" 1
381 1 44 GLU HA 1 47 LYS H . . 4.000 3.723 3.590 3.981 . 0 0 "[ . 1 . 2]" 1
382 1 44 GLU HA 1 48 ARG H . . 4.500 3.474 2.922 3.573 . 0 0 "[ . 1 . 2]" 1
383 1 44 GLU QB 1 48 ARG H . . 4.500 4.510 4.456 4.580 0.080 14 0 "[ . 1 . 2]" 1
384 1 44 GLU QG 1 45 ALA H . . 3.500 2.107 1.997 3.510 0.010 14 0 "[ . 1 . 2]" 1
385 1 44 GLU QG 1 48 ARG H . . 5.000 4.827 3.641 5.002 0.002 13 0 "[ . 1 . 2]" 1
386 1 45 ALA H 1 45 ALA MB . . 3.500 2.243 2.219 2.264 . 0 0 "[ . 1 . 2]" 1
387 1 45 ALA HA 1 48 ARG H . . 4.000 3.767 3.608 4.058 0.058 14 0 "[ . 1 . 2]" 1
388 1 45 ALA MB 1 46 GLU H . . 3.200 2.389 1.984 2.790 . 0 0 "[ . 1 . 2]" 1
389 1 46 GLU H 1 46 GLU QB . . 3.500 2.241 2.112 2.473 . 0 0 "[ . 1 . 2]" 1
390 1 46 GLU H 1 46 GLU QG . . 3.500 2.687 2.110 3.009 . 0 0 "[ . 1 . 2]" 1
391 1 46 GLU H 1 47 LYS H . . 3.000 2.665 2.491 2.885 . 0 0 "[ . 1 . 2]" 1
392 1 46 GLU H 1 48 ARG H . . 4.500 4.326 3.772 4.518 0.018 14 0 "[ . 1 . 2]" 1
393 1 47 LYS H 1 47 LYS HA . . 3.000 2.864 2.773 2.910 . 0 0 "[ . 1 . 2]" 1
394 1 47 LYS H 1 47 LYS QB . . 3.500 2.309 2.098 2.615 . 0 0 "[ . 1 . 2]" 1
395 1 47 LYS H 1 47 LYS QD . . 3.700 3.538 3.030 3.730 0.030 6 0 "[ . 1 . 2]" 1
396 1 47 LYS HA 1 48 ARG H . . 3.600 3.559 3.522 3.572 . 0 0 "[ . 1 . 2]" 1
397 1 47 LYS HE2 1 48 ARG H . . 5.000 4.687 3.455 5.058 0.058 14 0 "[ . 1 . 2]" 1
398 1 48 ARG H 1 48 ARG QB . . 3.000 2.444 2.177 3.000 . 0 0 "[ . 1 . 2]" 1
399 1 48 ARG H 1 48 ARG HD2 . . 4.770 4.459 3.799 4.772 0.002 13 0 "[ . 1 . 2]" 1
400 1 48 ARG H 1 48 ARG QG . . 4.000 3.618 2.446 3.998 . 0 0 "[ . 1 . 2]" 1
401 1 48 ARG H 1 49 LYS H . . 4.500 3.629 2.649 4.493 . 0 0 "[ . 1 . 2]" 1
402 1 49 LYS H 1 49 LYS HA . . 3.000 2.793 2.281 2.947 . 0 0 "[ . 1 . 2]" 1
403 1 49 LYS H 1 49 LYS QB . . 2.800 2.395 2.064 2.894 0.094 10 0 "[ . 1 . 2]" 1
404 1 49 LYS H 1 49 LYS QG . . 3.500 2.846 1.999 3.525 0.025 10 0 "[ . 1 . 2]" 1
405 1 49 LYS HA 1 50 ALA H . . 3.160 2.553 2.184 3.175 0.015 6 0 "[ . 1 . 2]" 1
406 1 49 LYS QB 1 50 ALA H . . 3.500 2.759 2.109 3.517 0.017 2 0 "[ . 1 . 2]" 1
407 1 50 ALA H 1 50 ALA MB . . 3.000 2.566 2.146 2.883 . 0 0 "[ . 1 . 2]" 1
408 1 50 ALA MB 1 51 GLU H . . 3.600 2.599 2.035 3.598 . 0 0 "[ . 1 . 2]" 1
409 1 51 GLU H 1 51 GLU HB3 . . 3.500 3.219 2.686 3.577 0.077 20 0 "[ . 1 . 2]" 1
410 1 51 GLU H 1 51 GLU QG . . 3.500 2.550 2.012 3.500 0.000 9 0 "[ . 1 . 2]" 1
411 1 51 GLU H 1 52 ILE H . . 3.500 2.531 1.904 3.430 . 0 0 "[ . 1 . 2]" 1
412 1 51 GLU HA 1 52 ILE H . . 4.000 3.251 2.539 3.569 . 0 0 "[ . 1 . 2]" 1
413 1 52 ILE H 1 52 ILE HB . . 3.850 3.044 2.534 3.825 . 0 0 "[ . 1 . 2]" 1
414 1 52 ILE H 1 52 ILE MD . . 4.140 3.281 2.271 3.881 . 0 0 "[ . 1 . 2]" 1
415 1 52 ILE H 1 52 ILE HG12 . . 4.300 3.037 1.976 4.232 . 0 0 "[ . 1 . 2]" 1
416 1 52 ILE H 1 52 ILE MG . . 4.290 3.625 2.292 3.970 . 0 0 "[ . 1 . 2]" 1
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