NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
380310 |
1idy   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1idy
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 440
_Distance_constraint_stats_list.Viol_count 7
_Distance_constraint_stats_list.Viol_total 0.184
_Distance_constraint_stats_list.Viol_max 0.038
_Distance_constraint_stats_list.Viol_rms 0.0034
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0004
_Distance_constraint_stats_list.Viol_average_violations_only 0.0262
_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 5 LYS 0.000 0.000 . 0 "[ ]"
1 6 THR 0.000 0.000 . 0 "[ ]"
1 7 SER 0.000 0.000 . 0 "[ ]"
1 8 TRP 0.027 0.027 1 0 "[ ]"
1 9 THR 0.000 0.000 . 0 "[ ]"
1 10 GLU 0.020 0.020 1 0 "[ ]"
1 11 GLU 0.000 0.000 . 0 "[ ]"
1 12 GLU 0.000 0.000 . 0 "[ ]"
1 13 ASP 0.000 0.000 . 0 "[ ]"
1 14 ARG 0.020 0.020 1 0 "[ ]"
1 15 ILE 0.000 0.000 . 0 "[ ]"
1 16 LEU 0.077 0.027 1 0 "[ ]"
1 17 TYR 0.033 0.033 1 0 "[ ]"
1 18 GLN 0.000 0.000 . 0 "[ ]"
1 19 ALA 0.000 0.000 . 0 "[ ]"
1 20 HIS 0.015 0.015 1 0 "[ ]"
1 21 LYS 0.000 0.000 . 0 "[ ]"
1 22 ARG 0.000 0.000 . 0 "[ ]"
1 23 LEU 0.000 0.000 . 0 "[ ]"
1 24 GLY 0.000 0.000 . 0 "[ ]"
1 25 ASN 0.038 0.038 1 0 "[ ]"
1 26 ARG 0.000 0.000 . 0 "[ ]"
1 27 TRP 0.038 0.038 1 0 "[ ]"
1 28 ALA 0.000 0.000 . 0 "[ ]"
1 29 GLU 0.000 0.000 . 0 "[ ]"
1 30 ILE 0.000 0.000 . 0 "[ ]"
1 31 ALA 0.000 0.000 . 0 "[ ]"
1 32 LYS 0.000 0.000 . 0 "[ ]"
1 33 LEU 0.000 0.000 . 0 "[ ]"
1 34 LEU 0.000 0.000 . 0 "[ ]"
1 35 PRO 0.000 0.000 . 0 "[ ]"
1 36 GLY 0.000 0.000 . 0 "[ ]"
1 37 ARG 0.000 0.000 . 0 "[ ]"
1 38 THR 0.000 0.000 . 0 "[ ]"
1 39 ASP 0.000 0.000 . 0 "[ ]"
1 40 ASN 0.000 0.000 . 0 "[ ]"
1 41 ALA 0.000 0.000 . 0 "[ ]"
1 42 ILE 0.000 0.000 . 0 "[ ]"
1 43 LYS 0.000 0.000 . 0 "[ ]"
1 44 ASN 0.000 0.000 . 0 "[ ]"
1 45 HIS 0.000 0.000 . 0 "[ ]"
1 46 TRP 0.099 0.033 1 0 "[ ]"
1 47 ASN 0.000 0.000 . 0 "[ ]"
1 48 SER 0.000 0.000 . 0 "[ ]"
1 49 THR 0.000 0.000 . 0 "[ ]"
1 50 MET 0.000 0.000 . 0 "[ ]"
1 51 ARG 0.000 0.000 . 0 "[ ]"
1 52 ARG 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 5 LYS QB 1 6 THR HA . . 7.000 4.798 4.798 4.798 . 0 0 "[ ]" 1
2 1 6 THR HA 1 7 SER H . . 3.000 2.325 2.325 2.325 . 0 0 "[ ]" 1
3 1 6 THR MG 1 7 SER HA . . 7.500 4.528 4.528 4.528 . 0 0 "[ ]" 1
4 1 6 THR MG 1 8 TRP HD1 . . 7.500 2.339 2.339 2.339 . 0 0 "[ ]" 1
5 1 7 SER HA 1 8 TRP H . . 4.000 2.813 2.813 2.813 . 0 0 "[ ]" 1
6 1 7 SER HA 1 8 TRP HD1 . . 5.000 4.808 4.808 4.808 . 0 0 "[ ]" 1
7 1 7 SER QB 1 8 TRP HD1 . . 6.000 4.394 4.394 4.394 . 0 0 "[ ]" 1
8 1 8 TRP HA 1 9 THR H . . 4.000 2.228 2.228 2.228 . 0 0 "[ ]" 1
9 1 8 TRP HA 1 45 HIS HE1 . . 6.000 5.249 5.249 5.249 . 0 0 "[ ]" 1
10 1 8 TRP HB2 1 45 HIS HE1 . . 5.000 2.362 2.362 2.362 . 0 0 "[ ]" 1
11 1 8 TRP HB3 1 9 THR HA . . 6.000 4.713 4.713 4.713 . 0 0 "[ ]" 1
12 1 8 TRP HB3 1 45 HIS HE1 . . 6.000 3.185 3.185 3.185 . 0 0 "[ ]" 1
13 1 8 TRP HD1 1 45 HIS HB2 . . 6.000 4.530 4.530 4.530 . 0 0 "[ ]" 1
14 1 8 TRP HD1 1 45 HIS HE1 . . 5.000 4.153 4.153 4.153 . 0 0 "[ ]" 1
15 1 8 TRP HE3 1 12 GLU QB . . 6.000 2.236 2.236 2.236 . 0 0 "[ ]" 1
16 1 8 TRP HE3 1 12 GLU QG . . 7.000 4.274 4.274 4.274 . 0 0 "[ ]" 1
17 1 8 TRP HE3 1 13 ASP HA . . 6.000 3.599 3.599 3.599 . 0 0 "[ ]" 1
18 1 8 TRP HE3 1 16 LEU QD . . 8.900 3.576 3.576 3.576 . 0 0 "[ ]" 1
19 1 8 TRP HE3 1 37 ARG QG . . 6.000 4.801 4.801 4.801 . 0 0 "[ ]" 1
20 1 8 TRP HE3 1 45 HIS HD2 . . 5.000 3.494 3.494 3.494 . 0 0 "[ ]" 1
21 1 8 TRP HE3 1 45 HIS HE1 . . 5.500 4.596 4.596 4.596 . 0 0 "[ ]" 1
22 1 8 TRP HH2 1 16 LEU QB . . 6.000 4.759 4.759 4.759 . 0 0 "[ ]" 1
23 1 8 TRP HH2 1 37 ARG QB . . 6.000 2.592 2.592 2.592 . 0 0 "[ ]" 1
24 1 8 TRP HH2 1 37 ARG QG . . 7.000 3.254 3.254 3.254 . 0 0 "[ ]" 1
25 1 8 TRP HH2 1 42 ILE HA . . 5.000 2.452 2.452 2.452 . 0 0 "[ ]" 1
26 1 8 TRP HH2 1 42 ILE MD . . 7.500 3.648 3.648 3.648 . 0 0 "[ ]" 1
27 1 8 TRP HH2 1 42 ILE HG12 . . 5.000 2.152 2.152 2.152 . 0 0 "[ ]" 1
28 1 8 TRP HH2 1 42 ILE HG13 . . 5.000 2.486 2.486 2.486 . 0 0 "[ ]" 1
29 1 8 TRP HH2 1 42 ILE MG . . 6.500 3.497 3.497 3.497 . 0 0 "[ ]" 1
30 1 8 TRP HH2 1 45 HIS HD2 . . 6.000 4.322 4.322 4.322 . 0 0 "[ ]" 1
31 1 8 TRP HZ2 1 16 LEU MD2 . . 6.500 4.587 4.587 4.587 . 0 0 "[ ]" 1
32 1 8 TRP HZ2 1 37 ARG HA . . 6.000 4.431 4.431 4.431 . 0 0 "[ ]" 1
33 1 8 TRP HZ2 1 37 ARG QB . . 7.000 3.112 3.112 3.112 . 0 0 "[ ]" 1
34 1 8 TRP HZ2 1 37 ARG QD . . 6.000 2.655 2.655 2.655 . 0 0 "[ ]" 1
35 1 8 TRP HZ2 1 37 ARG QG . . 6.000 4.141 4.141 4.141 . 0 0 "[ ]" 1
36 1 8 TRP HZ2 1 42 ILE HA . . 5.000 2.742 2.742 2.742 . 0 0 "[ ]" 1
37 1 8 TRP HZ2 1 42 ILE MD . . 6.500 4.852 4.852 4.852 . 0 0 "[ ]" 1
38 1 8 TRP HZ2 1 42 ILE HG12 . . 5.000 4.106 4.106 4.106 . 0 0 "[ ]" 1
39 1 8 TRP HZ2 1 42 ILE MG . . 6.500 4.750 4.750 4.750 . 0 0 "[ ]" 1
40 1 8 TRP HZ2 1 45 HIS HA . . 7.000 5.576 5.576 5.576 . 0 0 "[ ]" 1
41 1 8 TRP HZ2 1 45 HIS QB . . 6.000 2.905 2.905 2.905 . 0 0 "[ ]" 1
42 1 8 TRP HZ2 1 45 HIS HD2 . . 6.000 4.918 4.918 4.918 . 0 0 "[ ]" 1
43 1 8 TRP HZ3 1 12 GLU QB . . 7.000 2.762 2.762 2.762 . 0 0 "[ ]" 1
44 1 8 TRP HZ3 1 13 ASP HA . . 6.000 4.018 4.018 4.018 . 0 0 "[ ]" 1
45 1 8 TRP HZ3 1 16 LEU QD . . 8.900 2.264 2.264 2.264 . 0 0 "[ ]" 1
46 1 8 TRP HZ3 1 16 LEU HG . . 5.000 5.027 5.027 5.027 0.027 1 0 "[ ]" 1
47 1 8 TRP HZ3 1 37 ARG QB . . 6.000 4.272 4.272 4.272 . 0 0 "[ ]" 1
48 1 8 TRP HZ3 1 37 ARG QG . . 7.000 3.679 3.679 3.679 . 0 0 "[ ]" 1
49 1 8 TRP HZ3 1 42 ILE MD . . 7.500 5.093 5.093 5.093 . 0 0 "[ ]" 1
50 1 8 TRP HZ3 1 42 ILE HG12 . . 5.000 3.879 3.879 3.879 . 0 0 "[ ]" 1
51 1 8 TRP HZ3 1 42 ILE MG . . 6.500 4.548 4.548 4.548 . 0 0 "[ ]" 1
52 1 8 TRP HZ3 1 45 HIS HD2 . . 5.000 3.553 3.553 3.553 . 0 0 "[ ]" 1
53 1 9 THR H 1 12 GLU QB . . 7.000 2.615 2.615 2.615 . 0 0 "[ ]" 1
54 1 9 THR HA 1 10 GLU H . . 3.000 2.353 2.353 2.353 . 0 0 "[ ]" 1
55 1 9 THR HB 1 10 GLU H . . 6.000 2.720 2.720 2.720 . 0 0 "[ ]" 1
56 1 9 THR HB 1 11 GLU QB . . 6.000 3.285 3.285 3.285 . 0 0 "[ ]" 1
57 1 9 THR HB 1 12 GLU QB . . 6.000 4.486 4.486 4.486 . 0 0 "[ ]" 1
58 1 9 THR HB 1 12 GLU QG . . 7.000 4.321 4.321 4.321 . 0 0 "[ ]" 1
59 1 9 THR MG 1 10 GLU H . . 6.500 3.867 3.867 3.867 . 0 0 "[ ]" 1
60 1 9 THR MG 1 11 GLU QB . . 8.500 4.136 4.136 4.136 . 0 0 "[ ]" 1
61 1 10 GLU H 1 11 GLU H . . 4.300 2.649 2.649 2.649 . 0 0 "[ ]" 1
62 1 10 GLU HA 1 13 ASP H . . 5.500 3.552 3.552 3.552 . 0 0 "[ ]" 1
63 1 10 GLU HA 1 13 ASP QB . . 6.500 2.617 2.617 2.617 . 0 0 "[ ]" 1
64 1 10 GLU HB2 1 11 GLU H . . 5.000 3.742 3.742 3.742 . 0 0 "[ ]" 1
65 1 10 GLU HB3 1 11 GLU H . . 4.000 2.767 2.767 2.767 . 0 0 "[ ]" 1
66 1 10 GLU HB3 1 11 GLU HA . . 6.000 4.048 4.048 4.048 . 0 0 "[ ]" 1
67 1 10 GLU HB3 1 14 ARG HA . . 7.000 7.020 7.020 7.020 0.020 1 0 "[ ]" 1
68 1 11 GLU H 1 12 GLU H . . 3.700 2.782 2.782 2.782 . 0 0 "[ ]" 1
69 1 11 GLU HA 1 12 GLU H . . 4.500 3.626 3.626 3.626 . 0 0 "[ ]" 1
70 1 11 GLU HA 1 14 ARG H . . 5.500 3.416 3.416 3.416 . 0 0 "[ ]" 1
71 1 11 GLU QB 1 12 GLU H . . 6.000 2.419 2.419 2.419 . 0 0 "[ ]" 1
72 1 12 GLU H 1 13 ASP H . . 3.700 2.851 2.851 2.851 . 0 0 "[ ]" 1
73 1 12 GLU HA 1 13 ASP H . . 4.500 3.613 3.613 3.613 . 0 0 "[ ]" 1
74 1 12 GLU HA 1 15 ILE H . . 6.000 3.714 3.714 3.714 . 0 0 "[ ]" 1
75 1 12 GLU HA 1 15 ILE HB . . 5.000 3.078 3.078 3.078 . 0 0 "[ ]" 1
76 1 12 GLU HA 1 16 LEU H . . 6.000 4.073 4.073 4.073 . 0 0 "[ ]" 1
77 1 12 GLU HA 1 34 LEU MD2 . . 6.500 2.748 2.748 2.748 . 0 0 "[ ]" 1
78 1 12 GLU HA 1 37 ARG QG . . 7.000 5.601 5.601 5.601 . 0 0 "[ ]" 1
79 1 12 GLU QB 1 13 ASP H . . 6.000 2.406 2.406 2.406 . 0 0 "[ ]" 1
80 1 12 GLU QB 1 13 ASP HB2 . . 7.000 4.113 4.113 4.113 . 0 0 "[ ]" 1
81 1 12 GLU QB 1 37 ARG QG . . 8.000 4.008 4.008 4.008 . 0 0 "[ ]" 1
82 1 13 ASP H 1 14 ARG H . . 4.300 2.774 2.774 2.774 . 0 0 "[ ]" 1
83 1 13 ASP HA 1 16 LEU QB . . 5.000 2.356 2.356 2.356 . 0 0 "[ ]" 1
84 1 13 ASP HA 1 50 MET ME . . 6.000 4.263 4.263 4.263 . 0 0 "[ ]" 1
85 1 13 ASP HB2 1 14 ARG H . . 5.000 3.972 3.972 3.972 . 0 0 "[ ]" 1
86 1 13 ASP HB3 1 14 ARG H . . 6.000 2.630 2.630 2.630 . 0 0 "[ ]" 1
87 1 14 ARG H 1 15 ILE H . . 4.300 2.897 2.897 2.897 . 0 0 "[ ]" 1
88 1 14 ARG HA 1 15 ILE H . . 4.500 3.610 3.610 3.610 . 0 0 "[ ]" 1
89 1 14 ARG HA 1 17 TYR H . . 5.000 3.817 3.817 3.817 . 0 0 "[ ]" 1
90 1 14 ARG HA 1 17 TYR HB2 . . 6.000 4.759 4.759 4.759 . 0 0 "[ ]" 1
91 1 14 ARG HA 1 17 TYR HB3 . . 5.000 3.307 3.307 3.307 . 0 0 "[ ]" 1
92 1 14 ARG HA 1 18 GLN H . . 6.000 4.131 4.131 4.131 . 0 0 "[ ]" 1
93 1 14 ARG QB 1 15 ILE H . . 6.000 2.342 2.342 2.342 . 0 0 "[ ]" 1
94 1 14 ARG QG 1 15 ILE MD . . 8.500 4.966 4.966 4.966 . 0 0 "[ ]" 1
95 1 15 ILE H 1 16 LEU H . . 3.700 2.699 2.699 2.699 . 0 0 "[ ]" 1
96 1 15 ILE HA 1 16 LEU H . . 4.000 3.573 3.573 3.573 . 0 0 "[ ]" 1
97 1 15 ILE HA 1 18 GLN H . . 6.000 3.511 3.511 3.511 . 0 0 "[ ]" 1
98 1 15 ILE HA 1 18 GLN HB3 . . 6.000 3.915 3.915 3.915 . 0 0 "[ ]" 1
99 1 15 ILE HA 1 19 ALA H . . 6.000 3.658 3.658 3.658 . 0 0 "[ ]" 1
100 1 15 ILE HB 1 16 LEU H . . 4.000 2.752 2.752 2.752 . 0 0 "[ ]" 1
101 1 15 ILE HB 1 34 LEU QD . . 8.900 2.328 2.328 2.328 . 0 0 "[ ]" 1
102 1 15 ILE HB 1 34 LEU MD2 . . 6.500 2.553 2.553 2.553 . 0 0 "[ ]" 1
103 1 15 ILE HG12 1 16 LEU H . . 5.000 4.338 4.338 4.338 . 0 0 "[ ]" 1
104 1 15 ILE MG 1 16 LEU H . . 6.500 3.544 3.544 3.544 . 0 0 "[ ]" 1
105 1 16 LEU H 1 17 TYR H . . 5.000 2.843 2.843 2.843 . 0 0 "[ ]" 1
106 1 16 LEU HA 1 17 TYR H . . 4.500 3.615 3.615 3.615 . 0 0 "[ ]" 1
107 1 16 LEU HA 1 19 ALA H . . 5.000 3.878 3.878 3.878 . 0 0 "[ ]" 1
108 1 16 LEU HA 1 19 ALA MB . . 6.500 3.049 3.049 3.049 . 0 0 "[ ]" 1
109 1 16 LEU HA 1 20 HIS H . . 6.000 4.013 4.013 4.013 . 0 0 "[ ]" 1
110 1 16 LEU HA 1 20 HIS HB2 . . 6.500 4.554 4.554 4.554 . 0 0 "[ ]" 1
111 1 16 LEU QB 1 17 TYR H . . 6.000 2.302 2.302 2.302 . 0 0 "[ ]" 1
112 1 16 LEU HB2 1 19 ALA H . . 7.000 5.995 5.995 5.995 . 0 0 "[ ]" 1
113 1 16 LEU HB3 1 19 ALA H . . 6.000 5.706 5.706 5.706 . 0 0 "[ ]" 1
114 1 16 LEU MD1 1 19 ALA HA . . 8.000 6.437 6.437 6.437 . 0 0 "[ ]" 1
115 1 16 LEU MD1 1 20 HIS HB3 . . 7.500 5.588 5.588 5.588 . 0 0 "[ ]" 1
116 1 16 LEU MD1 1 20 HIS HD2 . . 6.500 5.037 5.037 5.037 . 0 0 "[ ]" 1
117 1 16 LEU MD1 1 30 ILE HG13 . . 7.500 5.484 5.484 5.484 . 0 0 "[ ]" 1
118 1 16 LEU MD1 1 30 ILE MG . . 9.000 2.199 2.199 2.199 . 0 0 "[ ]" 1
119 1 16 LEU MD1 1 42 ILE HA . . 7.000 3.797 3.797 3.797 . 0 0 "[ ]" 1
120 1 16 LEU MD1 1 46 TRP HB2 . . 8.000 4.337 4.337 4.337 . 0 0 "[ ]" 1
121 1 16 LEU MD1 1 46 TRP HB3 . . 9.000 5.775 5.775 5.775 . 0 0 "[ ]" 1
122 1 16 LEU MD1 1 46 TRP HE3 . . 7.500 4.163 4.163 4.163 . 0 0 "[ ]" 1
123 1 16 LEU MD1 1 46 TRP HZ3 . . 6.500 4.732 4.732 4.732 . 0 0 "[ ]" 1
124 1 16 LEU MD2 1 42 ILE HA . . 6.000 3.379 3.379 3.379 . 0 0 "[ ]" 1
125 1 16 LEU MD2 1 42 ILE HG12 . . 6.500 3.495 3.495 3.495 . 0 0 "[ ]" 1
126 1 16 LEU MD2 1 43 LYS QG . . 8.500 5.494 5.494 5.494 . 0 0 "[ ]" 1
127 1 16 LEU MD2 1 45 HIS HD2 . . 5.500 2.061 2.061 2.061 . 0 0 "[ ]" 1
128 1 16 LEU MD2 1 45 HIS HE1 . . 6.500 5.415 5.415 5.415 . 0 0 "[ ]" 1
129 1 16 LEU MD2 1 46 TRP HA . . 7.500 3.381 3.381 3.381 . 0 0 "[ ]" 1
130 1 16 LEU MD2 1 46 TRP HB2 . . 6.500 2.849 2.849 2.849 . 0 0 "[ ]" 1
131 1 16 LEU MD2 1 46 TRP HB3 . . 7.500 4.405 4.405 4.405 . 0 0 "[ ]" 1
132 1 16 LEU MD2 1 46 TRP HZ3 . . 6.500 3.242 3.242 3.242 . 0 0 "[ ]" 1
133 1 16 LEU MD2 1 50 MET QG . . 7.500 3.689 3.689 3.689 . 0 0 "[ ]" 1
134 1 16 LEU HG 1 17 TYR QD . . 9.500 6.287 6.287 6.287 . 0 0 "[ ]" 1
135 1 16 LEU HG 1 19 ALA H . . 6.000 5.819 5.819 5.819 . 0 0 "[ ]" 1
136 1 16 LEU HG 1 20 HIS HD2 . . 6.000 5.309 5.309 5.309 . 0 0 "[ ]" 1
137 1 16 LEU HG 1 45 HIS HD2 . . 5.000 4.751 4.751 4.751 . 0 0 "[ ]" 1
138 1 16 LEU HG 1 46 TRP HB3 . . 6.000 6.027 6.027 6.027 0.027 1 0 "[ ]" 1
139 1 16 LEU HG 1 46 TRP HZ2 . . 6.000 6.024 6.024 6.024 0.024 1 0 "[ ]" 1
140 1 16 LEU HG 1 46 TRP HZ3 . . 4.000 3.192 3.192 3.192 . 0 0 "[ ]" 1
141 1 17 TYR H 1 18 GLN H . . 3.700 2.707 2.707 2.707 . 0 0 "[ ]" 1
142 1 17 TYR HA 1 18 GLN H . . 4.500 3.595 3.595 3.595 . 0 0 "[ ]" 1
143 1 17 TYR HA 1 20 HIS H . . 6.000 3.428 3.428 3.428 . 0 0 "[ ]" 1
144 1 17 TYR HA 1 20 HIS HB2 . . 6.000 3.061 3.061 3.061 . 0 0 "[ ]" 1
145 1 17 TYR HA 1 20 HIS HB3 . . 5.000 2.766 2.766 2.766 . 0 0 "[ ]" 1
146 1 17 TYR HA 1 21 LYS H . . 6.000 4.334 4.334 4.334 . 0 0 "[ ]" 1
147 1 17 TYR HA 1 46 TRP HZ2 . . 5.000 4.159 4.159 4.159 . 0 0 "[ ]" 1
148 1 17 TYR HB2 1 18 GLN H . . 5.000 4.066 4.066 4.066 . 0 0 "[ ]" 1
149 1 17 TYR HB2 1 46 TRP HZ2 . . 6.000 5.027 5.027 5.027 . 0 0 "[ ]" 1
150 1 17 TYR HB3 1 46 TRP HZ2 . . 6.500 6.533 6.533 6.533 0.033 1 0 "[ ]" 1
151 1 17 TYR QD 1 18 GLN HA . . 9.500 2.960 2.960 2.960 . 0 0 "[ ]" 1
152 1 17 TYR QD 1 18 GLN QG . . 10.500 2.332 2.332 2.332 . 0 0 "[ ]" 1
153 1 17 TYR QD 1 21 LYS QD . . 10.500 4.150 4.150 4.150 . 0 0 "[ ]" 1
154 1 17 TYR QD 1 50 MET QB . . 10.500 4.469 4.469 4.469 . 0 0 "[ ]" 1
155 1 17 TYR QD 1 50 MET ME . . 7.500 3.277 3.277 3.277 . 0 0 "[ ]" 1
156 1 17 TYR QD 1 50 MET QG . . 10.500 4.132 4.132 4.132 . 0 0 "[ ]" 1
157 1 17 TYR QE 1 20 HIS QB . . 10.500 5.490 5.490 5.490 . 0 0 "[ ]" 1
158 1 17 TYR QE 1 50 MET HA . . 10.000 7.448 7.448 7.448 . 0 0 "[ ]" 1
159 1 17 TYR QE 1 50 MET ME . . 8.500 4.546 4.546 4.546 . 0 0 "[ ]" 1
160 1 17 TYR QE 1 50 MET QG . . 10.500 5.979 5.979 5.979 . 0 0 "[ ]" 1
161 1 17 TYR QE 1 51 ARG HA . . 9.500 8.469 8.469 8.469 . 0 0 "[ ]" 1
162 1 18 GLN H 1 19 ALA H . . 3.700 2.824 2.824 2.824 . 0 0 "[ ]" 1
163 1 18 GLN HA 1 19 ALA H . . 4.500 3.601 3.601 3.601 . 0 0 "[ ]" 1
164 1 18 GLN HA 1 21 LYS H . . 5.000 4.077 4.077 4.077 . 0 0 "[ ]" 1
165 1 18 GLN HA 1 21 LYS QB . . 6.000 5.008 5.008 5.008 . 0 0 "[ ]" 1
166 1 18 GLN HA 1 21 LYS QD . . 8.000 4.115 4.115 4.115 . 0 0 "[ ]" 1
167 1 18 GLN QB 1 19 ALA H . . 6.000 2.394 2.394 2.394 . 0 0 "[ ]" 1
168 1 18 GLN HB3 1 21 LYS QG . . 7.000 4.813 4.813 4.813 . 0 0 "[ ]" 1
169 1 18 GLN HB3 1 22 ARG QB . . 7.000 3.980 3.980 3.980 . 0 0 "[ ]" 1
170 1 19 ALA H 1 20 HIS H . . 3.700 2.697 2.697 2.697 . 0 0 "[ ]" 1
171 1 19 ALA H 1 21 LYS H . . 6.500 4.500 4.500 4.500 . 0 0 "[ ]" 1
172 1 19 ALA HA 1 20 HIS H . . 4.000 3.599 3.599 3.599 . 0 0 "[ ]" 1
173 1 19 ALA HA 1 22 ARG H . . 6.000 3.394 3.394 3.394 . 0 0 "[ ]" 1
174 1 19 ALA HA 1 22 ARG QB . . 6.000 2.464 2.464 2.464 . 0 0 "[ ]" 1
175 1 19 ALA HA 1 22 ARG QD . . 6.000 3.693 3.693 3.693 . 0 0 "[ ]" 1
176 1 19 ALA HA 1 23 LEU HG . . 6.000 4.260 4.260 4.260 . 0 0 "[ ]" 1
177 1 19 ALA HA 1 33 LEU QD . . 9.900 4.403 4.403 4.403 . 0 0 "[ ]" 1
178 1 19 ALA MB 1 20 HIS H . . 5.500 2.505 2.505 2.505 . 0 0 "[ ]" 1
179 1 19 ALA MB 1 20 HIS HD2 . . 6.500 5.431 5.431 5.431 . 0 0 "[ ]" 1
180 1 19 ALA MB 1 27 TRP HE3 . . 6.500 5.308 5.308 5.308 . 0 0 "[ ]" 1
181 1 19 ALA MB 1 30 ILE HA . . 6.500 3.546 3.546 3.546 . 0 0 "[ ]" 1
182 1 19 ALA MB 1 30 ILE HG13 . . 6.500 3.726 3.726 3.726 . 0 0 "[ ]" 1
183 1 19 ALA MB 1 30 ILE MG . . 7.000 2.350 2.350 2.350 . 0 0 "[ ]" 1
184 1 19 ALA MB 1 33 LEU QD . . 10.400 2.871 2.871 2.871 . 0 0 "[ ]" 1
185 1 20 HIS H 1 21 LYS H . . 3.700 2.951 2.951 2.951 . 0 0 "[ ]" 1
186 1 20 HIS H 1 30 ILE MD . . 7.500 3.267 3.267 3.267 . 0 0 "[ ]" 1
187 1 20 HIS HA 1 21 LYS H . . 4.500 3.615 3.615 3.615 . 0 0 "[ ]" 1
188 1 20 HIS HA 1 23 LEU H . . 5.000 4.627 4.627 4.627 . 0 0 "[ ]" 1
189 1 20 HIS HA 1 23 LEU HB2 . . 6.000 4.370 4.370 4.370 . 0 0 "[ ]" 1
190 1 20 HIS HA 1 24 GLY H . . 5.000 3.371 3.371 3.371 . 0 0 "[ ]" 1
191 1 20 HIS HA 1 30 ILE MD . . 6.500 2.267 2.267 2.267 . 0 0 "[ ]" 1
192 1 20 HIS HB2 1 21 LYS H . . 5.000 3.873 3.873 3.873 . 0 0 "[ ]" 1
193 1 20 HIS HB2 1 46 TRP HD1 . . 8.000 6.783 6.783 6.783 . 0 0 "[ ]" 1
194 1 20 HIS HB2 1 46 TRP HE3 . . 7.000 4.986 4.986 4.986 . 0 0 "[ ]" 1
195 1 20 HIS HB2 1 46 TRP HZ2 . . 5.000 4.292 4.292 4.292 . 0 0 "[ ]" 1
196 1 20 HIS HB3 1 21 LYS H . . 6.500 2.616 2.616 2.616 . 0 0 "[ ]" 1
197 1 20 HIS HB3 1 46 TRP HZ2 . . 5.000 3.600 3.600 3.600 . 0 0 "[ ]" 1
198 1 20 HIS HB3 1 46 TRP HZ3 . . 6.000 4.566 4.566 4.566 . 0 0 "[ ]" 1
199 1 20 HIS HD2 1 25 ASN HA . . 4.000 2.627 2.627 2.627 . 0 0 "[ ]" 1
200 1 20 HIS HD2 1 27 TRP HE3 . . 5.500 4.253 4.253 4.253 . 0 0 "[ ]" 1
201 1 20 HIS HD2 1 27 TRP HZ2 . . 5.000 3.230 3.230 3.230 . 0 0 "[ ]" 1
202 1 20 HIS HD2 1 27 TRP HZ3 . . 4.000 3.638 3.638 3.638 . 0 0 "[ ]" 1
203 1 20 HIS HD2 1 30 ILE MD . . 6.500 3.007 3.007 3.007 . 0 0 "[ ]" 1
204 1 20 HIS HD2 1 30 ILE MG . . 6.500 5.056 5.056 5.056 . 0 0 "[ ]" 1
205 1 20 HIS HD2 1 46 TRP HB2 . . 6.000 6.015 6.015 6.015 0.015 1 0 "[ ]" 1
206 1 20 HIS HD2 1 46 TRP HD1 . . 6.000 5.797 5.797 5.797 . 0 0 "[ ]" 1
207 1 20 HIS HD2 1 46 TRP HZ2 . . 6.000 5.264 5.264 5.264 . 0 0 "[ ]" 1
208 1 20 HIS HE1 1 24 GLY QA . . 7.000 6.151 6.151 6.151 . 0 0 "[ ]" 1
209 1 20 HIS HE1 1 46 TRP HZ2 . . 5.000 3.454 3.454 3.454 . 0 0 "[ ]" 1
210 1 21 LYS H 1 22 ARG H . . 3.700 2.331 2.331 2.331 . 0 0 "[ ]" 1
211 1 21 LYS H 1 23 LEU H . . 6.500 4.359 4.359 4.359 . 0 0 "[ ]" 1
212 1 21 LYS H 1 23 LEU MD2 . . 6.500 5.425 5.425 5.425 . 0 0 "[ ]" 1
213 1 21 LYS HA 1 22 ARG H . . 4.500 3.571 3.571 3.571 . 0 0 "[ ]" 1
214 1 21 LYS HA 1 25 ASN QB . . 7.000 6.251 6.251 6.251 . 0 0 "[ ]" 1
215 1 21 LYS QB 1 22 ARG H . . 7.000 3.633 3.633 3.633 . 0 0 "[ ]" 1
216 1 22 ARG H 1 23 LEU H . . 3.700 2.729 2.729 2.729 . 0 0 "[ ]" 1
217 1 22 ARG HA 1 23 LEU H . . 4.500 3.623 3.623 3.623 . 0 0 "[ ]" 1
218 1 22 ARG HA 1 24 GLY H . . 6.000 4.939 4.939 4.939 . 0 0 "[ ]" 1
219 1 22 ARG QB 1 23 LEU H . . 5.000 2.227 2.227 2.227 . 0 0 "[ ]" 1
220 1 22 ARG QB 1 33 LEU QD . . 9.900 5.400 5.400 5.400 . 0 0 "[ ]" 1
221 1 23 LEU H 1 24 GLY H . . 3.700 2.463 2.463 2.463 . 0 0 "[ ]" 1
222 1 23 LEU HA 1 24 GLY H . . 4.500 3.585 3.585 3.585 . 0 0 "[ ]" 1
223 1 23 LEU QB 1 24 GLY H . . 6.000 2.525 2.525 2.525 . 0 0 "[ ]" 1
224 1 23 LEU HB2 1 26 ARG QD . . 6.000 4.365 4.365 4.365 . 0 0 "[ ]" 1
225 1 23 LEU HB2 1 30 ILE HG13 . . 4.000 3.821 3.821 3.821 . 0 0 "[ ]" 1
226 1 23 LEU MD1 1 26 ARG HB3 . . 6.500 5.246 5.246 5.246 . 0 0 "[ ]" 1
227 1 23 LEU MD1 1 26 ARG QD . . 7.500 3.100 3.100 3.100 . 0 0 "[ ]" 1
228 1 23 LEU MD1 1 29 GLU QB . . 7.500 4.286 4.286 4.286 . 0 0 "[ ]" 1
229 1 23 LEU MD2 1 26 ARG HB3 . . 7.500 6.987 6.987 6.987 . 0 0 "[ ]" 1
230 1 23 LEU MD2 1 26 ARG QD . . 8.500 5.128 5.128 5.128 . 0 0 "[ ]" 1
231 1 23 LEU MD2 1 30 ILE HA . . 6.500 5.212 5.212 5.212 . 0 0 "[ ]" 1
232 1 24 GLY QA 1 25 ASN H . . 4.000 2.319 2.319 2.319 . 0 0 "[ ]" 1
233 1 25 ASN H 1 26 ARG H . . 5.000 3.159 3.159 3.159 . 0 0 "[ ]" 1
234 1 25 ASN HA 1 26 ARG H . . 4.000 2.910 2.910 2.910 . 0 0 "[ ]" 1
235 1 25 ASN HA 1 27 TRP HD1 . . 5.000 5.038 5.038 5.038 0.038 1 0 "[ ]" 1
236 1 25 ASN HA 1 27 TRP HH2 . . 6.000 5.558 5.558 5.558 . 0 0 "[ ]" 1
237 1 25 ASN QB 1 26 ARG H . . 7.000 4.093 4.093 4.093 . 0 0 "[ ]" 1
238 1 25 ASN QB 1 27 TRP HZ2 . . 6.000 4.619 4.619 4.619 . 0 0 "[ ]" 1
239 1 25 ASN HB2 1 30 ILE MD . . 7.000 5.297 5.297 5.297 . 0 0 "[ ]" 1
240 1 26 ARG H 1 27 TRP H . . 5.000 3.570 3.570 3.570 . 0 0 "[ ]" 1
241 1 26 ARG H 1 30 ILE MD . . 6.500 3.106 3.106 3.106 . 0 0 "[ ]" 1
242 1 26 ARG HA 1 27 TRP H . . 4.000 2.599 2.599 2.599 . 0 0 "[ ]" 1
243 1 26 ARG HB2 1 30 ILE H . . 6.000 3.756 3.756 3.756 . 0 0 "[ ]" 1
244 1 26 ARG HB3 1 29 GLU H . . 6.000 2.998 2.998 2.998 . 0 0 "[ ]" 1
245 1 26 ARG QD 1 28 ALA MB . . 8.500 5.626 5.626 5.626 . 0 0 "[ ]" 1
246 1 27 TRP H 1 28 ALA H . . 4.300 2.954 2.954 2.954 . 0 0 "[ ]" 1
247 1 27 TRP HA 1 28 ALA H . . 4.500 3.591 3.591 3.591 . 0 0 "[ ]" 1
248 1 27 TRP HA 1 30 ILE H . . 5.000 3.242 3.242 3.242 . 0 0 "[ ]" 1
249 1 27 TRP HA 1 30 ILE MD . . 6.500 2.345 2.345 2.345 . 0 0 "[ ]" 1
250 1 27 TRP HA 1 31 ALA H . . 6.000 4.086 4.086 4.086 . 0 0 "[ ]" 1
251 1 27 TRP HA 1 39 ASP QB . . 6.000 5.218 5.218 5.218 . 0 0 "[ ]" 1
252 1 27 TRP HB2 1 28 ALA H . . 5.000 2.616 2.616 2.616 . 0 0 "[ ]" 1
253 1 27 TRP HB2 1 39 ASP HA . . 5.000 4.661 4.661 4.661 . 0 0 "[ ]" 1
254 1 27 TRP HB2 1 39 ASP QB . . 5.000 3.458 3.458 3.458 . 0 0 "[ ]" 1
255 1 27 TRP HB2 1 42 ILE HB . . 6.000 5.691 5.691 5.691 . 0 0 "[ ]" 1
256 1 27 TRP HB3 1 28 ALA H . . 6.000 3.570 3.570 3.570 . 0 0 "[ ]" 1
257 1 27 TRP HB3 1 39 ASP HA . . 5.000 3.272 3.272 3.272 . 0 0 "[ ]" 1
258 1 27 TRP HB3 1 39 ASP QB . . 6.000 2.999 2.999 2.999 . 0 0 "[ ]" 1
259 1 27 TRP HB3 1 42 ILE HB . . 5.000 4.053 4.053 4.053 . 0 0 "[ ]" 1
260 1 27 TRP HB3 1 42 ILE MD . . 6.000 3.490 3.490 3.490 . 0 0 "[ ]" 1
261 1 27 TRP HD1 1 39 ASP HA . . 6.000 5.925 5.925 5.925 . 0 0 "[ ]" 1
262 1 27 TRP HD1 1 39 ASP QB . . 6.000 4.619 4.619 4.619 . 0 0 "[ ]" 1
263 1 27 TRP HD1 1 43 LYS QB . . 6.000 5.353 5.353 5.353 . 0 0 "[ ]" 1
264 1 27 TRP HD1 1 43 LYS QD . . 6.000 2.582 2.582 2.582 . 0 0 "[ ]" 1
265 1 27 TRP HD1 1 43 LYS QG . . 6.000 3.510 3.510 3.510 . 0 0 "[ ]" 1
266 1 27 TRP HE3 1 30 ILE HB . . 4.000 2.866 2.866 2.866 . 0 0 "[ ]" 1
267 1 27 TRP HE3 1 30 ILE MG . . 7.500 2.999 2.999 2.999 . 0 0 "[ ]" 1
268 1 27 TRP HE3 1 42 ILE MG . . 6.500 2.205 2.205 2.205 . 0 0 "[ ]" 1
269 1 27 TRP HH2 1 43 LYS HA . . 5.000 4.842 4.842 4.842 . 0 0 "[ ]" 1
270 1 27 TRP HZ2 1 42 ILE MD . . 7.500 6.842 6.842 6.842 . 0 0 "[ ]" 1
271 1 27 TRP HZ2 1 43 LYS HA . . 5.000 4.133 4.133 4.133 . 0 0 "[ ]" 1
272 1 27 TRP HZ2 1 43 LYS QD . . 7.000 5.244 5.244 5.244 . 0 0 "[ ]" 1
273 1 27 TRP HZ2 1 43 LYS QG . . 6.000 3.668 3.668 3.668 . 0 0 "[ ]" 1
274 1 27 TRP HZ2 1 46 TRP HD1 . . 5.000 2.907 2.907 2.907 . 0 0 "[ ]" 1
275 1 27 TRP HZ3 1 30 ILE MD . . 6.500 2.929 2.929 2.929 . 0 0 "[ ]" 1
276 1 27 TRP HZ3 1 30 ILE MG . . 7.500 3.099 3.099 3.099 . 0 0 "[ ]" 1
277 1 28 ALA H 1 29 GLU H . . 3.700 2.821 2.821 2.821 . 0 0 "[ ]" 1
278 1 28 ALA H 1 39 ASP QB . . 7.000 4.648 4.648 4.648 . 0 0 "[ ]" 1
279 1 28 ALA HA 1 29 GLU H . . 4.000 3.607 3.607 3.607 . 0 0 "[ ]" 1
280 1 28 ALA HA 1 31 ALA H . . 6.000 3.987 3.987 3.987 . 0 0 "[ ]" 1
281 1 28 ALA HA 1 39 ASP HA . . 6.000 5.402 5.402 5.402 . 0 0 "[ ]" 1
282 1 28 ALA HA 1 39 ASP QB . . 6.000 3.989 3.989 3.989 . 0 0 "[ ]" 1
283 1 28 ALA HA 1 42 ILE MD . . 8.000 5.084 5.084 5.084 . 0 0 "[ ]" 1
284 1 28 ALA MB 1 29 GLU H . . 5.500 2.535 2.535 2.535 . 0 0 "[ ]" 1
285 1 29 GLU H 1 30 ILE H . . 3.700 2.457 2.457 2.457 . 0 0 "[ ]" 1
286 1 29 GLU H 1 31 ALA H . . 6.500 4.138 4.138 4.138 . 0 0 "[ ]" 1
287 1 29 GLU HA 1 30 ILE H . . 4.000 3.584 3.584 3.584 . 0 0 "[ ]" 1
288 1 29 GLU HA 1 32 LYS H . . 6.000 3.354 3.354 3.354 . 0 0 "[ ]" 1
289 1 29 GLU HA 1 32 LYS QE . . 7.000 3.717 3.717 3.717 . 0 0 "[ ]" 1
290 1 29 GLU QB 1 30 ILE H . . 5.000 2.809 2.809 2.809 . 0 0 "[ ]" 1
291 1 29 GLU QB 1 30 ILE MD . . 8.500 4.820 4.820 4.820 . 0 0 "[ ]" 1
292 1 30 ILE H 1 31 ALA H . . 3.700 2.730 2.730 2.730 . 0 0 "[ ]" 1
293 1 30 ILE HA 1 31 ALA H . . 4.500 3.589 3.589 3.589 . 0 0 "[ ]" 1
294 1 30 ILE HA 1 32 LYS H . . 6.000 3.738 3.738 3.738 . 0 0 "[ ]" 1
295 1 30 ILE HA 1 33 LEU H . . 6.000 3.483 3.483 3.483 . 0 0 "[ ]" 1
296 1 30 ILE HA 1 33 LEU QD . . 8.900 3.221 3.221 3.221 . 0 0 "[ ]" 1
297 1 30 ILE HB 1 31 ALA H . . 5.000 2.863 2.863 2.863 . 0 0 "[ ]" 1
298 1 30 ILE HB 1 31 ALA HA . . 5.000 4.558 4.558 4.558 . 0 0 "[ ]" 1
299 1 30 ILE HB 1 32 LYS QB . . 7.000 6.058 6.058 6.058 . 0 0 "[ ]" 1
300 1 30 ILE HB 1 42 ILE MD . . 6.500 3.756 3.756 3.756 . 0 0 "[ ]" 1
301 1 30 ILE MD 1 42 ILE MD . . 9.000 4.500 4.500 4.500 . 0 0 "[ ]" 1
302 1 30 ILE MD 1 42 ILE HG12 . . 10.000 5.800 5.800 5.800 . 0 0 "[ ]" 1
303 1 30 ILE HG13 1 31 ALA H . . 6.000 4.510 4.510 4.510 . 0 0 "[ ]" 1
304 1 30 ILE MG 1 33 LEU HG . . 7.500 4.510 4.510 4.510 . 0 0 "[ ]" 1
305 1 30 ILE MG 1 42 ILE MG . . 7.000 3.487 3.487 3.487 . 0 0 "[ ]" 1
306 1 31 ALA H 1 32 LYS H . . 3.700 2.686 2.686 2.686 . 0 0 "[ ]" 1
307 1 31 ALA HA 1 32 LYS H . . 4.500 3.504 3.504 3.504 . 0 0 "[ ]" 1
308 1 31 ALA HA 1 34 LEU H . . 5.000 2.537 2.537 2.537 . 0 0 "[ ]" 1
309 1 31 ALA HA 1 34 LEU HB3 . . 6.000 3.896 3.896 3.896 . 0 0 "[ ]" 1
310 1 31 ALA HA 1 42 ILE MD . . 6.500 3.092 3.092 3.092 . 0 0 "[ ]" 1
311 1 31 ALA MB 1 32 LYS H . . 5.500 3.001 3.001 3.001 . 0 0 "[ ]" 1
312 1 31 ALA MB 1 33 LEU QB . . 9.000 5.688 5.688 5.688 . 0 0 "[ ]" 1
313 1 31 ALA MB 1 34 LEU HA . . 6.500 5.445 5.445 5.445 . 0 0 "[ ]" 1
314 1 31 ALA MB 1 38 THR MG . . 8.000 4.999 4.999 4.999 . 0 0 "[ ]" 1
315 1 31 ALA MB 1 39 ASP HA . . 6.500 4.361 4.361 4.361 . 0 0 "[ ]" 1
316 1 31 ALA MB 1 39 ASP QB . . 8.500 4.424 4.424 4.424 . 0 0 "[ ]" 1
317 1 31 ALA MB 1 42 ILE MD . . 8.000 2.563 2.563 2.563 . 0 0 "[ ]" 1
318 1 32 LYS H 1 33 LEU H . . 3.700 2.599 2.599 2.599 . 0 0 "[ ]" 1
319 1 32 LYS HA 1 33 LEU H . . 4.000 3.554 3.554 3.554 . 0 0 "[ ]" 1
320 1 32 LYS QB 1 33 LEU H . . 7.000 2.663 2.663 2.663 . 0 0 "[ ]" 1
321 1 32 LYS QB 1 33 LEU QB . . 8.000 4.360 4.360 4.360 . 0 0 "[ ]" 1
322 1 32 LYS QE 1 33 LEU QD . . 10.000 3.332 3.332 3.332 . 0 0 "[ ]" 1
323 1 33 LEU H 1 34 LEU H . . 3.700 2.217 2.217 2.217 . 0 0 "[ ]" 1
324 1 33 LEU HA 1 34 LEU H . . 4.000 3.539 3.539 3.539 . 0 0 "[ ]" 1
325 1 33 LEU QB 1 34 LEU H . . 6.000 2.870 2.870 2.870 . 0 0 "[ ]" 1
326 1 33 LEU QD 1 34 LEU MD1 . . 10.400 4.518 4.518 4.518 . 0 0 "[ ]" 1
327 1 34 LEU HA 1 35 PRO QD . . 6.000 2.115 2.115 2.115 . 0 0 "[ ]" 1
328 1 34 LEU HB2 1 37 ARG QB . . 6.500 3.561 3.561 3.561 . 0 0 "[ ]" 1
329 1 34 LEU HB3 1 37 ARG QB . . 6.500 2.997 2.997 2.997 . 0 0 "[ ]" 1
330 1 34 LEU HB3 1 42 ILE MD . . 7.500 4.019 4.019 4.019 . 0 0 "[ ]" 1
331 1 34 LEU MD1 1 35 PRO QD . . 8.500 5.106 5.106 5.106 . 0 0 "[ ]" 1
332 1 34 LEU MD1 1 37 ARG QB . . 7.500 3.973 3.973 3.973 . 0 0 "[ ]" 1
333 1 34 LEU MD1 1 42 ILE MD . . 8.000 3.768 3.768 3.768 . 0 0 "[ ]" 1
334 1 34 LEU MD2 1 35 PRO QD . . 8.500 3.424 3.424 3.424 . 0 0 "[ ]" 1
335 1 34 LEU MD2 1 37 ARG QB . . 7.500 4.498 4.498 4.498 . 0 0 "[ ]" 1
336 1 35 PRO HA 1 36 GLY H . . 4.000 2.451 2.451 2.451 . 0 0 "[ ]" 1
337 1 35 PRO HA 1 37 ARG H . . 6.000 3.877 3.877 3.877 . 0 0 "[ ]" 1
338 1 36 GLY H 1 37 ARG H . . 5.000 3.489 3.489 3.489 . 0 0 "[ ]" 1
339 1 36 GLY QA 1 37 ARG H . . 4.500 2.626 2.626 2.626 . 0 0 "[ ]" 1
340 1 36 GLY QA 1 38 THR MG . . 8.500 4.172 4.172 4.172 . 0 0 "[ ]" 1
341 1 37 ARG HA 1 39 ASP H . . 7.000 6.418 6.418 6.418 . 0 0 "[ ]" 1
342 1 37 ARG HA 1 42 ILE MD . . 7.500 4.422 4.422 4.422 . 0 0 "[ ]" 1
343 1 37 ARG QB 1 42 ILE MD . . 7.000 2.490 2.490 2.490 . 0 0 "[ ]" 1
344 1 37 ARG QB 1 42 ILE HG12 . . 6.000 2.993 2.993 2.993 . 0 0 "[ ]" 1
345 1 37 ARG QG 1 42 ILE HG12 . . 7.000 4.287 4.287 4.287 . 0 0 "[ ]" 1
346 1 38 THR HA 1 39 ASP H . . 3.000 2.457 2.457 2.457 . 0 0 "[ ]" 1
347 1 38 THR HA 1 42 ILE MD . . 7.500 3.653 3.653 3.653 . 0 0 "[ ]" 1
348 1 38 THR HB 1 39 ASP H . . 5.000 2.482 2.482 2.482 . 0 0 "[ ]" 1
349 1 38 THR MG 1 39 ASP H . . 7.500 3.691 3.691 3.691 . 0 0 "[ ]" 1
350 1 39 ASP H 1 40 ASN H . . 5.000 2.840 2.840 2.840 . 0 0 "[ ]" 1
351 1 39 ASP HA 1 40 ASN H . . 4.500 3.612 3.612 3.612 . 0 0 "[ ]" 1
352 1 39 ASP HA 1 42 ILE H . . 6.000 3.418 3.418 3.418 . 0 0 "[ ]" 1
353 1 39 ASP HA 1 42 ILE HB . . 5.500 2.433 2.433 2.433 . 0 0 "[ ]" 1
354 1 39 ASP HA 1 42 ILE MD . . 4.500 2.407 2.407 2.407 . 0 0 "[ ]" 1
355 1 39 ASP HA 1 42 ILE HG12 . . 5.000 4.908 4.908 4.908 . 0 0 "[ ]" 1
356 1 39 ASP HA 1 42 ILE MG . . 7.500 3.712 3.712 3.712 . 0 0 "[ ]" 1
357 1 39 ASP QB 1 40 ASN H . . 7.000 3.336 3.336 3.336 . 0 0 "[ ]" 1
358 1 40 ASN H 1 41 ALA H . . 3.700 2.777 2.777 2.777 . 0 0 "[ ]" 1
359 1 40 ASN HA 1 41 ALA H . . 4.500 3.598 3.598 3.598 . 0 0 "[ ]" 1
360 1 40 ASN HA 1 43 LYS H . . 5.000 3.676 3.676 3.676 . 0 0 "[ ]" 1
361 1 40 ASN HA 1 43 LYS HB2 . . 6.000 2.835 2.835 2.835 . 0 0 "[ ]" 1
362 1 40 ASN HA 1 43 LYS HB3 . . 6.000 4.322 4.322 4.322 . 0 0 "[ ]" 1
363 1 40 ASN HA 1 44 ASN H . . 6.000 3.805 3.805 3.805 . 0 0 "[ ]" 1
364 1 40 ASN QB 1 41 ALA H . . 6.000 3.439 3.439 3.439 . 0 0 "[ ]" 1
365 1 40 ASN QB 1 43 LYS HB3 . . 7.000 5.750 5.750 5.750 . 0 0 "[ ]" 1
366 1 41 ALA H 1 42 ILE H . . 3.700 2.599 2.599 2.599 . 0 0 "[ ]" 1
367 1 41 ALA HA 1 42 ILE H . . 4.500 3.587 3.587 3.587 . 0 0 "[ ]" 1
368 1 41 ALA HA 1 44 ASN H . . 5.000 3.489 3.489 3.489 . 0 0 "[ ]" 1
369 1 41 ALA HA 1 44 ASN QB . . 6.000 2.388 2.388 2.388 . 0 0 "[ ]" 1
370 1 41 ALA HA 1 45 HIS H . . 6.000 3.877 3.877 3.877 . 0 0 "[ ]" 1
371 1 41 ALA MB 1 42 ILE H . . 6.500 2.517 2.517 2.517 . 0 0 "[ ]" 1
372 1 41 ALA MB 1 42 ILE HA . . 6.000 3.847 3.847 3.847 . 0 0 "[ ]" 1
373 1 41 ALA MB 1 42 ILE HG13 . . 7.500 3.354 3.354 3.354 . 0 0 "[ ]" 1
374 1 41 ALA MB 1 44 ASN H . . 5.500 4.604 4.604 4.604 . 0 0 "[ ]" 1
375 1 41 ALA MB 1 45 HIS QB . . 8.500 4.086 4.086 4.086 . 0 0 "[ ]" 1
376 1 42 ILE H 1 43 LYS H . . 3.700 2.740 2.740 2.740 . 0 0 "[ ]" 1
377 1 42 ILE HA 1 43 LYS H . . 4.500 3.586 3.586 3.586 . 0 0 "[ ]" 1
378 1 42 ILE HA 1 45 HIS H . . 6.000 3.579 3.579 3.579 . 0 0 "[ ]" 1
379 1 42 ILE HA 1 45 HIS QB . . 7.000 2.684 2.684 2.684 . 0 0 "[ ]" 1
380 1 42 ILE HB 1 43 LYS H . . 5.000 2.529 2.529 2.529 . 0 0 "[ ]" 1
381 1 42 ILE HB 1 44 ASN QB . . 7.000 6.059 6.059 6.059 . 0 0 "[ ]" 1
382 1 42 ILE HG12 1 43 LYS QD . . 7.000 6.550 6.550 6.550 . 0 0 "[ ]" 1
383 1 42 ILE HG12 1 45 HIS HB3 . . 5.500 4.986 4.986 4.986 . 0 0 "[ ]" 1
384 1 42 ILE MG 1 43 LYS H . . 7.500 2.890 2.890 2.890 . 0 0 "[ ]" 1
385 1 43 LYS H 1 44 ASN H . . 3.700 2.630 2.630 2.630 . 0 0 "[ ]" 1
386 1 43 LYS HA 1 44 ASN H . . 4.500 3.596 3.596 3.596 . 0 0 "[ ]" 1
387 1 43 LYS HA 1 46 TRP H . . 5.000 3.050 3.050 3.050 . 0 0 "[ ]" 1
388 1 43 LYS HA 1 46 TRP HB3 . . 5.000 2.315 2.315 2.315 . 0 0 "[ ]" 1
389 1 43 LYS HA 1 46 TRP HD1 . . 5.000 4.187 4.187 4.187 . 0 0 "[ ]" 1
390 1 43 LYS HA 1 47 ASN H . . 6.000 3.783 3.783 3.783 . 0 0 "[ ]" 1
391 1 43 LYS HA 1 47 ASN HB2 . . 6.000 4.713 4.713 4.713 . 0 0 "[ ]" 1
392 1 43 LYS HA 1 47 ASN HB3 . . 6.000 5.458 5.458 5.458 . 0 0 "[ ]" 1
393 1 43 LYS HB2 1 44 ASN H . . 4.000 2.713 2.713 2.713 . 0 0 "[ ]" 1
394 1 43 LYS HB3 1 44 ASN H . . 5.000 3.412 3.412 3.412 . 0 0 "[ ]" 1
395 1 43 LYS HB3 1 44 ASN HA . . 5.500 4.126 4.126 4.126 . 0 0 "[ ]" 1
396 1 43 LYS QE 1 44 ASN HA . . 6.000 5.421 5.421 5.421 . 0 0 "[ ]" 1
397 1 43 LYS QG 1 44 ASN H . . 6.000 4.344 4.344 4.344 . 0 0 "[ ]" 1
398 1 43 LYS QG 1 44 ASN HA . . 7.000 5.649 5.649 5.649 . 0 0 "[ ]" 1
399 1 43 LYS QG 1 46 TRP HA . . 7.000 6.287 6.287 6.287 . 0 0 "[ ]" 1
400 1 43 LYS QG 1 47 ASN HB2 . . 7.000 5.234 5.234 5.234 . 0 0 "[ ]" 1
401 1 44 ASN H 1 45 HIS H . . 4.300 2.644 2.644 2.644 . 0 0 "[ ]" 1
402 1 44 ASN HA 1 45 HIS H . . 4.500 3.578 3.578 3.578 . 0 0 "[ ]" 1
403 1 44 ASN HA 1 47 ASN H . . 6.000 3.636 3.636 3.636 . 0 0 "[ ]" 1
404 1 44 ASN HA 1 47 ASN QB . . 7.000 3.085 3.085 3.085 . 0 0 "[ ]" 1
405 1 44 ASN QB 1 45 HIS H . . 6.000 2.528 2.528 2.528 . 0 0 "[ ]" 1
406 1 45 HIS H 1 46 TRP H . . 3.700 2.612 2.612 2.612 . 0 0 "[ ]" 1
407 1 45 HIS HA 1 46 TRP H . . 4.500 3.583 3.583 3.583 . 0 0 "[ ]" 1
408 1 45 HIS HA 1 48 SER QB . . 6.000 2.887 2.887 2.887 . 0 0 "[ ]" 1
409 1 45 HIS HB2 1 46 TRP H . . 6.000 3.842 3.842 3.842 . 0 0 "[ ]" 1
410 1 45 HIS HB3 1 46 TRP H . . 4.000 2.564 2.564 2.564 . 0 0 "[ ]" 1
411 1 45 HIS HD2 1 46 TRP HZ3 . . 6.500 5.444 5.444 5.444 . 0 0 "[ ]" 1
412 1 45 HIS HD2 1 49 THR MG . . 6.500 4.785 4.785 4.785 . 0 0 "[ ]" 1
413 1 45 HIS HD2 1 50 MET QG . . 6.000 4.721 4.721 4.721 . 0 0 "[ ]" 1
414 1 45 HIS HE1 1 49 THR HB . . 5.000 3.911 3.911 3.911 . 0 0 "[ ]" 1
415 1 45 HIS HE1 1 49 THR MG . . 5.500 2.681 2.681 2.681 . 0 0 "[ ]" 1
416 1 45 HIS HE1 1 50 MET QG . . 7.000 5.930 5.930 5.930 . 0 0 "[ ]" 1
417 1 46 TRP H 1 47 ASN H . . 3.700 2.671 2.671 2.671 . 0 0 "[ ]" 1
418 1 46 TRP HA 1 47 ASN H . . 4.500 3.566 3.566 3.566 . 0 0 "[ ]" 1
419 1 46 TRP HA 1 50 MET QG . . 7.000 3.545 3.545 3.545 . 0 0 "[ ]" 1
420 1 46 TRP HB2 1 47 ASN H . . 6.000 3.866 3.866 3.866 . 0 0 "[ ]" 1
421 1 46 TRP HB3 1 47 ASN H . . 4.000 2.678 2.678 2.678 . 0 0 "[ ]" 1
422 1 46 TRP HD1 1 47 ASN HA . . 5.000 4.177 4.177 4.177 . 0 0 "[ ]" 1
423 1 46 TRP HD1 1 50 MET QG . . 7.000 6.242 6.242 6.242 . 0 0 "[ ]" 1
424 1 46 TRP HZ2 1 50 MET QB . . 7.000 4.189 4.189 4.189 . 0 0 "[ ]" 1
425 1 46 TRP HZ2 1 50 MET QG . . 6.000 4.853 4.853 4.853 . 0 0 "[ ]" 1
426 1 46 TRP HZ3 1 50 MET ME . . 6.000 3.109 3.109 3.109 . 0 0 "[ ]" 1
427 1 47 ASN H 1 48 SER H . . 3.700 2.505 2.505 2.505 . 0 0 "[ ]" 1
428 1 47 ASN HA 1 48 SER H . . 4.500 3.591 3.591 3.591 . 0 0 "[ ]" 1
429 1 47 ASN HA 1 50 MET H . . 6.000 5.132 5.132 5.132 . 0 0 "[ ]" 1
430 1 47 ASN HA 1 51 ARG H . . 6.000 3.331 3.331 3.331 . 0 0 "[ ]" 1
431 1 47 ASN QB 1 48 SER H . . 6.000 2.594 2.594 2.594 . 0 0 "[ ]" 1
432 1 48 SER H 1 49 THR H . . 4.300 2.620 2.620 2.620 . 0 0 "[ ]" 1
433 1 48 SER HA 1 49 THR H . . 4.000 3.614 3.614 3.614 . 0 0 "[ ]" 1
434 1 49 THR HA 1 50 MET H . . 4.000 3.611 3.611 3.611 . 0 0 "[ ]" 1
435 1 49 THR HA 1 50 MET QB . . 6.000 5.370 5.370 5.370 . 0 0 "[ ]" 1
436 1 49 THR HA 1 50 MET QG . . 7.000 5.202 5.202 5.202 . 0 0 "[ ]" 1
437 1 49 THR HB 1 50 MET H . . 5.000 2.026 2.026 2.026 . 0 0 "[ ]" 1
438 1 49 THR MG 1 50 MET H . . 7.500 3.264 3.264 3.264 . 0 0 "[ ]" 1
439 1 50 MET HA 1 51 ARG H . . 4.000 3.624 3.624 3.624 . 0 0 "[ ]" 1
440 1 51 ARG HA 1 52 ARG H . . 3.000 2.799 2.799 2.799 . 0 0 "[ ]" 1
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