NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
494324 |
2l77   |
17346 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2l77
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 444
_Distance_constraint_stats_list.Viol_count 215
_Distance_constraint_stats_list.Viol_total 84.221
_Distance_constraint_stats_list.Viol_max 0.324
_Distance_constraint_stats_list.Viol_rms 0.0146
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0019
_Distance_constraint_stats_list.Viol_average_violations_only 0.0392
_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 2 ILE 0.595 0.119 4 0 "[ . 1]"
1 3 HIS 0.626 0.119 4 0 "[ . 1]"
1 4 LYS 0.000 0.000 . 0 "[ . 1]"
1 5 GLN 0.000 0.000 . 0 "[ . 1]"
1 6 LYS 0.026 0.021 4 0 "[ . 1]"
1 7 GLU 0.027 0.010 4 0 "[ . 1]"
1 8 LYS 0.315 0.210 3 0 "[ . 1]"
1 9 SER 0.001 0.001 7 0 "[ . 1]"
1 10 ARG 0.009 0.006 2 0 "[ . 1]"
1 11 LEU 0.200 0.035 10 0 "[ . 1]"
1 12 GLN 0.664 0.186 10 0 "[ . 1]"
1 13 GLY 0.000 0.000 . 0 "[ . 1]"
1 14 GLY 0.000 0.000 . 0 "[ . 1]"
1 15 VAL 1.200 0.324 7 0 "[ . 1]"
1 16 LEU 0.648 0.324 7 0 "[ . 1]"
1 17 VAL 1.430 0.146 1 0 "[ . 1]"
1 18 ASN 0.562 0.029 3 0 "[ . 1]"
1 19 GLU 0.615 0.046 6 0 "[ . 1]"
1 20 ILE 0.805 0.080 8 0 "[ . 1]"
1 21 LEU 1.674 0.146 1 0 "[ . 1]"
1 22 ASN 0.799 0.046 6 0 "[ . 1]"
1 23 HIS 0.914 0.080 8 0 "[ . 1]"
1 24 MET 0.021 0.005 1 0 "[ . 1]"
1 25 LYS 0.196 0.039 5 0 "[ . 1]"
1 26 ARG 0.001 0.001 4 0 "[ . 1]"
1 27 ALA 0.000 0.000 . 0 "[ . 1]"
1 28 THR 0.002 0.002 2 0 "[ . 1]"
1 29 GLN 0.001 0.001 4 0 "[ . 1]"
1 30 ILE 0.630 0.307 8 0 "[ . 1]"
1 31 PRO 0.155 0.038 1 0 "[ . 1]"
1 32 SER 0.000 0.000 . 0 "[ . 1]"
1 33 TYR 1.698 0.307 8 0 "[ . 1]"
1 34 LYS 0.299 0.044 2 0 "[ . 1]"
1 35 LYS 0.315 0.151 6 0 "[ . 1]"
1 36 LEU 0.211 0.063 8 0 "[ . 1]"
1 37 ILE 0.934 0.206 6 0 "[ . 1]"
1 38 MET 0.517 0.206 6 0 "[ . 1]"
1 39 TYR 0.038 0.038 10 0 "[ . 1]"
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 2 ILE H 1 2 ILE MD . . 4.540 3.254 1.878 4.388 . 0 0 "[ . 1]" 1
2 1 2 ILE MD 1 3 HIS H . . 4.420 2.804 2.208 3.986 . 0 0 "[ . 1]" 1
3 1 2 ILE MD 1 3 HIS QB . . 4.850 3.403 1.758 4.969 0.119 4 0 "[ . 1]" 1
4 1 2 ILE MD 1 3 HIS HD1 . . 4.950 4.556 3.123 5.067 0.117 4 0 "[ . 1]" 1
5 1 2 ILE MD 1 3 HIS HE1 . . 5.230 4.912 4.159 5.295 0.065 10 0 "[ . 1]" 1
6 1 3 HIS HA 1 3 HIS HD1 . . 4.620 4.079 2.875 4.615 . 0 0 "[ . 1]" 1
7 1 3 HIS QB 1 3 HIS HD1 . . 3.500 2.650 2.422 3.061 . 0 0 "[ . 1]" 1
8 1 3 HIS QB 1 4 LYS H . . 4.790 2.843 2.144 3.877 . 0 0 "[ . 1]" 1
9 1 3 HIS QB 1 6 LYS QB . . 4.560 3.205 1.970 4.581 0.021 4 0 "[ . 1]" 1
10 1 3 HIS QB 1 7 GLU QG . . 5.500 4.246 1.965 5.029 . 0 0 "[ . 1]" 1
11 1 3 HIS HD1 1 6 LYS QB . . 4.610 2.727 1.934 3.644 . 0 0 "[ . 1]" 1
12 1 3 HIS HD1 1 6 LYS QD . . 5.040 4.471 3.463 5.046 0.006 10 0 "[ . 1]" 1
13 1 3 HIS HD1 1 7 GLU QG . . 4.460 3.152 1.947 4.423 . 0 0 "[ . 1]" 1
14 1 3 HIS HE1 1 7 GLU HA . . 4.800 4.265 2.579 4.805 0.005 10 0 "[ . 1]" 1
15 1 3 HIS HE1 1 7 GLU QG . . 4.700 3.239 1.961 4.676 . 0 0 "[ . 1]" 1
16 1 5 GLN H 1 5 GLN QB . . 3.470 2.627 2.175 3.422 . 0 0 "[ . 1]" 1
17 1 5 GLN H 1 5 GLN QG . . 4.020 3.223 1.942 4.007 . 0 0 "[ . 1]" 1
18 1 5 GLN QB 1 5 GLN HE22 . . 4.880 3.913 3.273 4.408 . 0 0 "[ . 1]" 1
19 1 5 GLN QB 1 6 LYS H . . 4.220 3.025 2.110 4.022 . 0 0 "[ . 1]" 1
20 1 5 GLN QG 1 6 LYS H . . 4.420 3.234 1.985 4.368 . 0 0 "[ . 1]" 1
21 1 5 GLN QG 1 6 LYS QG . . 5.500 4.205 2.585 5.479 . 0 0 "[ . 1]" 1
22 1 6 LYS H 1 6 LYS QB . . 3.490 2.362 2.198 2.608 . 0 0 "[ . 1]" 1
23 1 6 LYS H 1 6 LYS HD2 . . 4.980 3.616 2.050 4.955 . 0 0 "[ . 1]" 1
24 1 6 LYS H 1 6 LYS QD . . 4.280 3.151 2.033 4.271 . 0 0 "[ . 1]" 1
25 1 6 LYS H 1 6 LYS HD3 . . 4.980 3.715 2.626 4.969 . 0 0 "[ . 1]" 1
26 1 6 LYS H 1 6 LYS QG . . 4.240 2.634 1.940 3.413 . 0 0 "[ . 1]" 1
27 1 6 LYS QB 1 7 GLU H . . 3.980 2.673 2.421 2.798 . 0 0 "[ . 1]" 1
28 1 6 LYS QB 1 7 GLU QG . . 4.840 3.854 3.487 4.447 . 0 0 "[ . 1]" 1
29 1 7 GLU H 1 7 GLU QB . . 3.560 2.354 2.078 2.615 . 0 0 "[ . 1]" 1
30 1 7 GLU H 1 7 GLU QG . . 3.540 2.435 1.932 3.181 . 0 0 "[ . 1]" 1
31 1 7 GLU H 1 8 LYS H . . 4.400 2.914 2.834 2.982 . 0 0 "[ . 1]" 1
32 1 7 GLU H 1 8 LYS HA . . 5.500 5.454 5.380 5.508 0.008 4 0 "[ . 1]" 1
33 1 7 GLU HA 1 9 SER H . . 4.210 4.145 4.067 4.206 . 0 0 "[ . 1]" 1
34 1 7 GLU QB 1 8 LYS H . . 3.890 2.571 2.345 3.320 . 0 0 "[ . 1]" 1
35 1 7 GLU QG 1 8 LYS H . . 4.310 3.962 1.988 4.320 0.010 4 0 "[ . 1]" 1
36 1 8 LYS H 1 8 LYS QB . . 3.130 2.383 2.079 2.573 . 0 0 "[ . 1]" 1
37 1 8 LYS H 1 8 LYS HD2 . . 4.670 3.666 2.234 4.711 0.041 3 0 "[ . 1]" 1
38 1 8 LYS H 1 8 LYS HD3 . . 4.670 3.406 2.205 4.712 0.042 3 0 "[ . 1]" 1
39 1 8 LYS H 1 8 LYS QG . . 3.810 2.717 1.968 4.020 0.210 3 0 "[ . 1]" 1
40 1 8 LYS H 1 9 SER H . . 4.580 2.852 2.824 2.883 . 0 0 "[ . 1]" 1
41 1 8 LYS QB 1 9 SER H . . 3.530 2.631 2.515 2.808 . 0 0 "[ . 1]" 1
42 1 8 LYS QD 1 9 SER H . . 4.790 4.578 4.232 4.791 0.001 7 0 "[ . 1]" 1
43 1 8 LYS HD2 1 9 SER H . . 5.500 5.131 4.556 5.496 . 0 0 "[ . 1]" 1
44 1 8 LYS HD3 1 9 SER H . . 5.500 5.183 4.620 5.473 . 0 0 "[ . 1]" 1
45 1 8 LYS QG 1 9 SER H . . 4.590 4.149 3.324 4.583 . 0 0 "[ . 1]" 1
46 1 9 SER H 1 9 SER QB . . 3.570 2.486 2.186 2.946 . 0 0 "[ . 1]" 1
47 1 9 SER H 1 10 ARG H . . 5.070 3.898 2.558 4.632 . 0 0 "[ . 1]" 1
48 1 10 ARG H 1 10 ARG HB2 . . 3.930 2.627 2.256 3.090 . 0 0 "[ . 1]" 1
49 1 10 ARG H 1 10 ARG HB3 . . 3.930 3.033 2.427 3.808 . 0 0 "[ . 1]" 1
50 1 10 ARG H 1 10 ARG HG2 . . 4.600 4.209 3.401 4.606 0.006 2 0 "[ . 1]" 1
51 1 10 ARG H 1 10 ARG HG3 . . 4.600 3.996 2.595 4.599 . 0 0 "[ . 1]" 1
52 1 10 ARG QB 1 11 LEU H . . 3.910 2.589 1.931 3.723 . 0 0 "[ . 1]" 1
53 1 10 ARG HB2 1 11 LEU H . . 4.700 3.464 1.959 4.388 . 0 0 "[ . 1]" 1
54 1 10 ARG HB3 1 11 LEU H . . 4.700 2.921 1.947 4.045 . 0 0 "[ . 1]" 1
55 1 11 LEU H 1 11 LEU HB2 . . 3.630 3.632 3.592 3.656 0.026 4 0 "[ . 1]" 1
56 1 11 LEU H 1 11 LEU QB . . 3.120 2.795 2.435 3.034 . 0 0 "[ . 1]" 1
57 1 11 LEU H 1 11 LEU HB3 . . 3.630 2.925 2.476 3.253 . 0 0 "[ . 1]" 1
58 1 11 LEU H 1 11 LEU MD1 . . 4.050 3.835 3.691 3.990 . 0 0 "[ . 1]" 1
59 1 11 LEU H 1 11 LEU QD . . 3.430 1.919 1.658 2.929 . 0 0 "[ . 1]" 1
60 1 11 LEU H 1 11 LEU MD2 . . 4.050 1.937 1.660 3.072 . 0 0 "[ . 1]" 1
61 1 11 LEU H 1 11 LEU HG . . 3.410 2.430 2.161 2.998 . 0 0 "[ . 1]" 1
62 1 11 LEU H 1 12 GLN H . . 3.890 2.214 2.006 2.710 . 0 0 "[ . 1]" 1
63 1 11 LEU HB2 1 12 GLN H . . 4.230 3.756 3.446 4.048 . 0 0 "[ . 1]" 1
64 1 11 LEU HB3 1 12 GLN H . . 4.230 4.068 3.898 4.200 . 0 0 "[ . 1]" 1
65 1 11 LEU QD 1 12 GLN H . . 3.350 2.963 2.576 3.176 . 0 0 "[ . 1]" 1
66 1 11 LEU QD 1 12 GLN HA . . 4.540 3.717 2.314 3.999 . 0 0 "[ . 1]" 1
67 1 11 LEU QD 1 12 GLN QB . . 4.750 3.976 3.227 4.305 . 0 0 "[ . 1]" 1
68 1 11 LEU QD 1 12 GLN QE . . 5.270 3.615 2.029 4.676 . 0 0 "[ . 1]" 1
69 1 11 LEU MD1 1 12 GLN H . . 4.000 3.644 2.622 4.035 0.035 10 0 "[ . 1]" 1
70 1 11 LEU MD2 1 12 GLN H . . 4.000 3.257 2.881 3.779 . 0 0 "[ . 1]" 1
71 1 11 LEU HG 1 12 GLN H . . 3.780 2.158 1.963 2.363 . 0 0 "[ . 1]" 1
72 1 11 LEU HG 1 12 GLN HE21 . . 5.500 4.812 3.773 5.526 0.026 10 0 "[ . 1]" 1
73 1 11 LEU HG 1 12 GLN HE22 . . 5.500 4.999 2.864 5.507 0.007 4 0 "[ . 1]" 1
74 1 12 GLN H 1 12 GLN QB . . 3.450 2.196 2.119 2.318 . 0 0 "[ . 1]" 1
75 1 12 GLN H 1 12 GLN QE . . 4.790 4.064 3.230 4.509 . 0 0 "[ . 1]" 1
76 1 12 GLN HA 1 12 GLN QE . . 5.050 2.227 1.986 2.647 . 0 0 "[ . 1]" 1
77 1 12 GLN HA 1 15 VAL H . . 4.130 3.616 3.445 3.793 . 0 0 "[ . 1]" 1
78 1 12 GLN HA 1 15 VAL HB . . 5.000 4.046 3.778 4.523 . 0 0 "[ . 1]" 1
79 1 12 GLN HA 1 15 VAL QG . . 4.710 2.760 2.077 4.026 . 0 0 "[ . 1]" 1
80 1 12 GLN QB 1 12 GLN HE22 . . 4.850 3.897 3.494 4.221 . 0 0 "[ . 1]" 1
81 1 12 GLN QE 1 12 GLN QG . . 3.100 2.307 2.142 2.575 . 0 0 "[ . 1]" 1
82 1 12 GLN QE 1 15 VAL H . . 4.930 4.630 4.301 4.930 0.000 3 0 "[ . 1]" 1
83 1 12 GLN QE 1 15 VAL QG . . 4.460 2.637 1.801 3.723 . 0 0 "[ . 1]" 1
84 1 12 GLN QG 1 15 VAL QG . . 3.640 3.528 2.992 3.826 0.186 10 0 "[ . 1]" 1
85 1 13 GLY H 1 14 GLY H . . 4.290 2.925 2.859 3.005 . 0 0 "[ . 1]" 1
86 1 13 GLY QA 1 16 LEU H . . 4.130 3.526 3.386 3.605 . 0 0 "[ . 1]" 1
87 1 14 GLY H 1 15 VAL H . . 3.920 2.890 2.854 2.987 . 0 0 "[ . 1]" 1
88 1 14 GLY H 1 16 LEU H . . 4.790 4.449 4.396 4.516 . 0 0 "[ . 1]" 1
89 1 14 GLY QA 1 16 LEU H . . 4.410 3.793 3.582 4.008 . 0 0 "[ . 1]" 1
90 1 14 GLY QA 1 17 VAL H . . 3.950 3.523 3.459 3.576 . 0 0 "[ . 1]" 1
91 1 15 VAL H 1 15 VAL HB . . 3.430 2.604 2.346 2.693 . 0 0 "[ . 1]" 1
92 1 15 VAL H 1 15 VAL QG . . 3.450 1.980 1.842 2.401 . 0 0 "[ . 1]" 1
93 1 15 VAL H 1 16 LEU H . . 3.900 2.854 2.813 2.893 . 0 0 "[ . 1]" 1
94 1 15 VAL HA 1 18 ASN HD21 . . 4.380 3.493 3.435 3.549 . 0 0 "[ . 1]" 1
95 1 15 VAL HA 1 19 GLU H . . 4.750 4.409 4.308 4.494 . 0 0 "[ . 1]" 1
96 1 15 VAL HB 1 16 LEU H . . 4.120 2.881 2.522 3.893 . 0 0 "[ . 1]" 1
97 1 15 VAL HB 1 16 LEU HA . . 5.250 4.424 4.100 5.574 0.324 7 0 "[ . 1]" 1
98 1 15 VAL HB 1 18 ASN HB2 . . 5.500 5.392 5.146 5.488 . 0 0 "[ . 1]" 1
99 1 15 VAL QG 1 18 ASN HB2 . . 3.690 3.466 3.267 3.626 . 0 0 "[ . 1]" 1
100 1 15 VAL QG 1 18 ASN HB3 . . 3.700 3.538 3.334 3.718 0.018 1 0 "[ . 1]" 1
101 1 15 VAL QG 1 18 ASN HD21 . . 4.420 3.928 3.662 4.196 . 0 0 "[ . 1]" 1
102 1 15 VAL QG 1 18 ASN HD22 . . 5.440 5.081 4.914 5.277 . 0 0 "[ . 1]" 1
103 1 15 VAL QG 1 19 GLU H . . 4.230 3.563 3.433 3.683 . 0 0 "[ . 1]" 1
104 1 15 VAL QG 1 19 GLU QG . . 4.160 2.565 2.410 2.653 . 0 0 "[ . 1]" 1
105 1 15 VAL MG1 1 16 LEU H . . 4.130 3.261 2.209 3.602 . 0 0 "[ . 1]" 1
106 1 15 VAL MG1 1 18 ASN HB2 . . 4.980 3.902 3.514 4.912 . 0 0 "[ . 1]" 1
107 1 15 VAL MG2 1 16 LEU H . . 4.130 3.802 3.723 3.896 . 0 0 "[ . 1]" 1
108 1 15 VAL MG2 1 18 ASN HB2 . . 4.980 4.339 3.316 4.657 . 0 0 "[ . 1]" 1
109 1 16 LEU H 1 16 LEU HB2 . . 3.810 2.415 2.332 2.619 . 0 0 "[ . 1]" 1
110 1 16 LEU H 1 16 LEU QB . . 2.970 2.221 2.203 2.239 . 0 0 "[ . 1]" 1
111 1 16 LEU H 1 16 LEU HB3 . . 3.810 2.619 2.413 2.710 . 0 0 "[ . 1]" 1
112 1 16 LEU H 1 16 LEU MD1 . . 4.470 3.974 3.891 4.133 . 0 0 "[ . 1]" 1
113 1 16 LEU H 1 16 LEU MD2 . . 4.280 4.239 4.229 4.250 . 0 0 "[ . 1]" 1
114 1 16 LEU H 1 17 VAL H . . 4.120 2.990 2.974 3.012 . 0 0 "[ . 1]" 1
115 1 16 LEU H 1 17 VAL MG2 . . 4.940 4.185 4.144 4.230 . 0 0 "[ . 1]" 1
116 1 16 LEU H 1 19 GLU H . . 5.500 5.076 5.041 5.115 . 0 0 "[ . 1]" 1
117 1 16 LEU HA 1 17 VAL HA . . 4.970 4.866 4.859 4.870 . 0 0 "[ . 1]" 1
118 1 16 LEU HA 1 18 ASN H . . 4.810 4.659 4.630 4.682 . 0 0 "[ . 1]" 1
119 1 16 LEU HA 1 19 GLU H . . 3.950 3.756 3.734 3.778 . 0 0 "[ . 1]" 1
120 1 16 LEU HA 1 19 GLU HB3 . . 5.500 4.685 4.672 4.699 . 0 0 "[ . 1]" 1
121 1 16 LEU HA 1 20 ILE H . . 4.910 4.345 4.335 4.367 . 0 0 "[ . 1]" 1
122 1 16 LEU QB 1 17 VAL H . . 3.610 2.248 2.190 2.370 . 0 0 "[ . 1]" 1
123 1 16 LEU HB2 1 17 VAL H . . 4.190 3.691 3.634 3.836 . 0 0 "[ . 1]" 1
124 1 16 LEU HB3 1 17 VAL H . . 4.190 2.267 2.207 2.393 . 0 0 "[ . 1]" 1
125 1 16 LEU MD1 1 19 GLU HB3 . . 4.500 4.239 4.114 4.332 . 0 0 "[ . 1]" 1
126 1 16 LEU MD1 1 19 GLU QG . . 4.430 3.936 3.572 4.265 . 0 0 "[ . 1]" 1
127 1 16 LEU MD1 1 20 ILE H . . 4.260 3.988 3.456 4.231 . 0 0 "[ . 1]" 1
128 1 16 LEU HG 1 17 VAL H . . 4.560 3.527 3.137 3.740 . 0 0 "[ . 1]" 1
129 1 16 LEU HG 1 17 VAL HA . . 4.130 3.671 3.282 3.885 . 0 0 "[ . 1]" 1
130 1 17 VAL H 1 17 VAL HB . . 3.600 2.685 2.668 2.698 . 0 0 "[ . 1]" 1
131 1 17 VAL H 1 17 VAL MG1 . . 3.780 3.766 3.765 3.769 . 0 0 "[ . 1]" 1
132 1 17 VAL H 1 17 VAL MG2 . . 3.550 1.856 1.843 1.876 . 0 0 "[ . 1]" 1
133 1 17 VAL H 1 18 ASN H . . 4.050 2.970 2.967 2.972 . 0 0 "[ . 1]" 1
134 1 17 VAL HA 1 19 GLU H . . 4.930 4.785 4.779 4.788 . 0 0 "[ . 1]" 1
135 1 17 VAL HA 1 19 GLU HB2 . . 5.350 5.229 5.220 5.236 . 0 0 "[ . 1]" 1
136 1 17 VAL HA 1 20 ILE H . . 4.080 3.661 3.655 3.665 . 0 0 "[ . 1]" 1
137 1 17 VAL HA 1 21 LEU H . . 4.570 4.502 4.500 4.505 . 0 0 "[ . 1]" 1
138 1 17 VAL HA 1 21 LEU MD2 . . 4.070 4.211 4.204 4.216 0.146 1 0 "[ . 1]" 1
139 1 17 VAL HB 1 18 ASN H . . 3.670 2.323 2.320 2.331 . 0 0 "[ . 1]" 1
140 1 17 VAL HB 1 18 ASN HB2 . . 4.520 4.110 4.105 4.117 . 0 0 "[ . 1]" 1
141 1 17 VAL HB 1 18 ASN HB3 . . 5.500 5.502 5.497 5.508 0.008 3 0 "[ . 1]" 1
142 1 17 VAL MG1 1 18 ASN H . . 3.580 3.302 3.273 3.328 . 0 0 "[ . 1]" 1
143 1 17 VAL MG1 1 21 LEU H . . 4.220 4.095 4.088 4.099 . 0 0 "[ . 1]" 1
144 1 17 VAL MG2 1 18 ASN H . . 3.750 3.662 3.651 3.678 . 0 0 "[ . 1]" 1
145 1 18 ASN H 1 18 ASN HB2 . . 3.350 2.067 2.066 2.069 . 0 0 "[ . 1]" 1
146 1 18 ASN H 1 18 ASN HB3 . . 3.370 3.260 3.258 3.262 . 0 0 "[ . 1]" 1
147 1 18 ASN H 1 19 GLU H . . 3.850 3.017 3.015 3.018 . 0 0 "[ . 1]" 1
148 1 18 ASN H 1 20 ILE H . . 5.090 4.430 4.429 4.431 . 0 0 "[ . 1]" 1
149 1 18 ASN H 1 21 LEU H . . 5.230 4.984 4.981 4.988 . 0 0 "[ . 1]" 1
150 1 18 ASN HA 1 18 ASN HD21 . . 4.550 3.939 3.815 4.046 . 0 0 "[ . 1]" 1
151 1 18 ASN HA 1 18 ASN HD22 . . 4.490 4.182 4.110 4.242 . 0 0 "[ . 1]" 1
152 1 18 ASN HA 1 21 LEU H . . 4.220 3.610 3.606 3.613 . 0 0 "[ . 1]" 1
153 1 18 ASN HA 1 22 ASN H . . 5.000 4.907 4.904 4.910 . 0 0 "[ . 1]" 1
154 1 18 ASN HA 1 22 ASN HD21 . . 5.500 5.507 5.503 5.511 0.011 1 0 "[ . 1]" 1
155 1 18 ASN HB2 1 18 ASN HD22 . . 3.920 3.452 3.443 3.463 . 0 0 "[ . 1]" 1
156 1 18 ASN HB2 1 19 GLU H . . 4.070 3.055 3.053 3.058 . 0 0 "[ . 1]" 1
157 1 18 ASN HB2 1 19 GLU HB2 . . 5.500 5.509 5.506 5.510 0.010 2 0 "[ . 1]" 1
158 1 18 ASN HB2 1 19 GLU QG . . 4.900 4.220 4.215 4.223 . 0 0 "[ . 1]" 1
159 1 18 ASN HB2 1 21 LEU MD1 . . 4.840 4.496 4.491 4.500 . 0 0 "[ . 1]" 1
160 1 18 ASN HB2 1 21 LEU HG . . 4.870 4.897 4.894 4.899 0.029 3 0 "[ . 1]" 1
161 1 18 ASN HB3 1 18 ASN HD21 . . 3.530 3.127 3.045 3.213 . 0 0 "[ . 1]" 1
162 1 18 ASN HB3 1 18 ASN HD22 . . 3.930 3.885 3.844 3.928 . 0 0 "[ . 1]" 1
163 1 18 ASN HB3 1 19 GLU H . . 4.020 2.414 2.412 2.415 . 0 0 "[ . 1]" 1
164 1 18 ASN HB3 1 19 GLU HB2 . . 4.840 4.837 4.835 4.840 . 0 0 "[ . 1]" 1
165 1 18 ASN HB3 1 19 GLU HB3 . . 5.500 5.509 5.508 5.511 0.011 10 0 "[ . 1]" 1
166 1 18 ASN HB3 1 19 GLU QG . . 4.700 3.307 3.265 3.350 . 0 0 "[ . 1]" 1
167 1 18 ASN HB3 1 21 LEU HB2 . . 5.500 5.272 5.264 5.279 . 0 0 "[ . 1]" 1
168 1 18 ASN HB3 1 21 LEU MD1 . . 5.100 4.457 4.453 4.463 . 0 0 "[ . 1]" 1
169 1 18 ASN HB3 1 21 LEU HG . . 4.950 4.736 4.734 4.739 . 0 0 "[ . 1]" 1
170 1 18 ASN HD21 1 19 GLU H . . 5.500 5.096 5.072 5.118 . 0 0 "[ . 1]" 1
171 1 18 ASN HD22 1 21 LEU MD1 . . 4.660 4.346 4.255 4.416 . 0 0 "[ . 1]" 1
172 1 19 GLU H 1 19 GLU HB2 . . 3.210 2.521 2.518 2.523 . 0 0 "[ . 1]" 1
173 1 19 GLU H 1 19 GLU HB3 . . 3.780 3.605 3.604 3.606 . 0 0 "[ . 1]" 1
174 1 19 GLU H 1 19 GLU QG . . 3.560 2.125 2.115 2.137 . 0 0 "[ . 1]" 1
175 1 19 GLU H 1 20 ILE H . . 4.280 2.947 2.946 2.948 . 0 0 "[ . 1]" 1
176 1 19 GLU HA 1 22 ASN H . . 4.460 3.589 3.588 3.591 . 0 0 "[ . 1]" 1
177 1 19 GLU HA 1 22 ASN HD21 . . 3.800 3.656 3.635 3.669 . 0 0 "[ . 1]" 1
178 1 19 GLU HA 1 22 ASN HD22 . . 5.000 4.994 4.988 5.000 . 7 0 "[ . 1]" 1
179 1 19 GLU HB2 1 20 ILE H . . 3.960 2.404 2.402 2.406 . 0 0 "[ . 1]" 1
180 1 19 GLU HB2 1 20 ILE MD . . 4.310 3.873 3.801 3.906 . 0 0 "[ . 1]" 1
181 1 19 GLU HB2 1 22 ASN HB2 . . 5.500 5.543 5.541 5.546 0.046 6 0 "[ . 1]" 1
182 1 19 GLU HB2 1 23 HIS HE1 . . 4.220 3.737 3.713 3.757 . 0 0 "[ . 1]" 1
183 1 19 GLU HB3 1 20 ILE H . . 4.420 3.401 3.398 3.403 . 0 0 "[ . 1]" 1
184 1 19 GLU HB3 1 22 ASN HB2 . . 4.830 4.522 4.520 4.525 . 0 0 "[ . 1]" 1
185 1 19 GLU HB3 1 23 HIS HD1 . . 4.360 3.861 3.832 3.889 . 0 0 "[ . 1]" 1
186 1 19 GLU QG 1 20 ILE H . . 4.670 4.022 3.993 4.051 . 0 0 "[ . 1]" 1
187 1 19 GLU QG 1 23 HIS HE1 . . 4.900 4.395 4.272 4.510 . 0 0 "[ . 1]" 1
188 1 20 ILE H 1 20 ILE HB . . 3.830 2.612 2.606 2.617 . 0 0 "[ . 1]" 1
189 1 20 ILE H 1 20 ILE MD . . 3.630 3.108 3.050 3.133 . 0 0 "[ . 1]" 1
190 1 20 ILE H 1 20 ILE MG . . 4.500 3.774 3.772 3.775 . 0 0 "[ . 1]" 1
191 1 20 ILE H 1 21 LEU H . . 4.270 2.907 2.904 2.910 . 0 0 "[ . 1]" 1
192 1 20 ILE H 1 22 ASN H . . 5.070 4.535 4.531 4.541 . 0 0 "[ . 1]" 1
193 1 20 ILE HA 1 23 HIS H . . 3.910 3.663 3.661 3.665 . 0 0 "[ . 1]" 1
194 1 20 ILE HA 1 23 HIS HB2 . . 3.540 3.300 3.283 3.318 . 0 0 "[ . 1]" 1
195 1 20 ILE HA 1 23 HIS HD1 . . 3.520 1.936 1.926 1.946 . 0 0 "[ . 1]" 1
196 1 20 ILE HA 1 24 MET H . . 4.310 4.233 4.211 4.254 . 0 0 "[ . 1]" 1
197 1 20 ILE HB 1 21 LEU H . . 4.070 2.502 2.500 2.505 . 0 0 "[ . 1]" 1
198 1 20 ILE HB 1 23 HIS HD1 . . 4.970 4.774 4.766 4.781 . 0 0 "[ . 1]" 1
199 1 20 ILE MD 1 21 LEU H . . 4.780 4.638 4.611 4.648 . 0 0 "[ . 1]" 1
200 1 20 ILE MD 1 23 HIS HB2 . . 4.650 4.165 4.137 4.189 . 0 0 "[ . 1]" 1
201 1 20 ILE MD 1 23 HIS HD1 . . 4.150 3.209 3.168 3.222 . 0 0 "[ . 1]" 1
202 1 20 ILE MD 1 23 HIS HE1 . . 4.760 3.721 3.680 3.761 . 0 0 "[ . 1]" 1
203 1 20 ILE MD 1 24 MET HG2 . . 4.970 4.820 4.780 4.859 . 0 0 "[ . 1]" 1
204 1 20 ILE MD 1 24 MET HG3 . . 5.220 5.129 5.092 5.170 . 0 0 "[ . 1]" 1
205 1 20 ILE MG 1 21 LEU H . . 3.520 3.319 3.308 3.330 . 0 0 "[ . 1]" 1
206 1 20 ILE MG 1 23 HIS H . . 5.150 4.663 4.656 4.670 . 0 0 "[ . 1]" 1
207 1 20 ILE MG 1 23 HIS HB2 . . 4.030 3.579 3.574 3.585 . 0 0 "[ . 1]" 1
208 1 20 ILE MG 1 23 HIS HD1 . . 3.720 3.781 3.761 3.800 0.080 8 0 "[ . 1]" 1
209 1 20 ILE MG 1 24 MET H . . 3.960 3.609 3.600 3.618 . 0 0 "[ . 1]" 1
210 1 20 ILE MG 1 24 MET HG2 . . 3.350 2.754 2.735 2.775 . 0 0 "[ . 1]" 1
211 1 20 ILE MG 1 24 MET HG3 . . 3.420 2.270 2.221 2.306 . 0 0 "[ . 1]" 1
212 1 20 ILE MG 1 25 LYS H . . 5.500 5.520 5.504 5.539 0.039 5 0 "[ . 1]" 1
213 1 21 LEU H 1 21 LEU HB2 . . 3.900 2.774 2.769 2.778 . 0 0 "[ . 1]" 1
214 1 21 LEU H 1 21 LEU HB3 . . 3.740 3.575 3.573 3.576 . 0 0 "[ . 1]" 1
215 1 21 LEU H 1 21 LEU MD2 . . 3.290 2.456 2.453 2.462 . 0 0 "[ . 1]" 1
216 1 21 LEU H 1 21 LEU HG . . 3.840 1.980 1.977 1.985 . 0 0 "[ . 1]" 1
217 1 21 LEU H 1 22 ASN H . . 4.190 2.940 2.938 2.944 . 0 0 "[ . 1]" 1
218 1 21 LEU HA 1 25 LYS H . . 4.300 3.851 3.847 3.858 . 0 0 "[ . 1]" 1
219 1 21 LEU HB2 1 22 ASN H . . 3.920 2.345 2.339 2.350 . 0 0 "[ . 1]" 1
220 1 21 LEU HB3 1 22 ASN H . . 4.140 3.643 3.639 3.646 . 0 0 "[ . 1]" 1
221 1 21 LEU HB3 1 24 MET HB2 . . 4.870 4.599 4.587 4.612 . 0 0 "[ . 1]" 1
222 1 21 LEU MD1 1 22 ASN H . . 5.440 4.344 4.337 4.350 . 0 0 "[ . 1]" 1
223 1 21 LEU MD2 1 24 MET HB2 . . 5.410 4.268 4.259 4.280 . 0 0 "[ . 1]" 1
224 1 21 LEU MD2 1 24 MET HG2 . . 5.180 4.965 4.955 4.982 . 0 0 "[ . 1]" 1
225 1 21 LEU MD2 1 24 MET HG3 . . 3.980 3.566 3.521 3.596 . 0 0 "[ . 1]" 1
226 1 21 LEU MD2 1 25 LYS H . . 5.490 5.324 5.319 5.329 . 0 0 "[ . 1]" 1
227 1 21 LEU HG 1 22 ASN H . . 4.080 3.904 3.896 3.909 . 0 0 "[ . 1]" 1
228 1 22 ASN H 1 22 ASN HB2 . . 3.590 2.097 2.096 2.098 . 0 0 "[ . 1]" 1
229 1 22 ASN H 1 22 ASN HD21 . . 4.240 2.749 2.740 2.758 . 0 0 "[ . 1]" 1
230 1 22 ASN H 1 22 ASN HD22 . . 5.420 4.351 4.347 4.356 . 0 0 "[ . 1]" 1
231 1 22 ASN HA 1 22 ASN HD21 . . 4.260 3.104 3.083 3.133 . 0 0 "[ . 1]" 1
232 1 22 ASN HA 1 22 ASN HD22 . . 4.430 3.726 3.715 3.741 . 0 0 "[ . 1]" 1
233 1 22 ASN HA 1 25 LYS H . . 4.290 3.883 3.880 3.884 . 0 0 "[ . 1]" 1
234 1 22 ASN HB2 1 22 ASN HD22 . . 3.730 3.520 3.514 3.525 . 0 0 "[ . 1]" 1
235 1 22 ASN HB2 1 23 HIS HB2 . . 5.500 5.398 5.392 5.403 . 0 0 "[ . 1]" 1
236 1 22 ASN HB2 1 23 HIS HD1 . . 4.930 3.847 3.842 3.851 . 0 0 "[ . 1]" 1
237 1 22 ASN HB3 1 22 ASN HD21 . . 3.520 3.520 3.515 3.524 0.004 5 0 "[ . 1]" 1
238 1 22 ASN HB3 1 23 HIS H . . 3.580 2.573 2.571 2.576 . 0 0 "[ . 1]" 1
239 1 22 ASN HB3 1 23 HIS HB2 . . 5.500 5.118 5.116 5.120 . 0 0 "[ . 1]" 1
240 1 22 ASN HB3 1 23 HIS HB3 . . 5.500 5.528 5.525 5.532 0.032 9 0 "[ . 1]" 1
241 1 22 ASN HB3 1 23 HIS HD1 . . 5.070 4.173 4.167 4.179 . 0 0 "[ . 1]" 1
242 1 23 HIS H 1 23 HIS HD1 . . 4.480 2.205 2.202 2.207 . 0 0 "[ . 1]" 1
243 1 23 HIS H 1 24 MET H . . 3.940 3.006 3.004 3.010 . 0 0 "[ . 1]" 1
244 1 23 HIS H 1 25 LYS H . . 5.020 4.551 4.550 4.553 . 0 0 "[ . 1]" 1
245 1 23 HIS HA 1 23 HIS HD1 . . 4.450 4.172 4.169 4.175 . 0 0 "[ . 1]" 1
246 1 23 HIS HB2 1 24 MET HA . . 4.360 4.087 4.084 4.090 . 0 0 "[ . 1]" 1
247 1 23 HIS HB2 1 24 MET HB2 . . 5.150 4.817 4.798 4.852 . 0 0 "[ . 1]" 1
248 1 23 HIS HB2 1 24 MET HB3 . . 5.500 5.497 5.483 5.504 0.004 9 0 "[ . 1]" 1
249 1 23 HIS HB2 1 24 MET HG2 . . 4.690 3.064 3.063 3.066 . 0 0 "[ . 1]" 1
250 1 23 HIS HB2 1 24 MET HG3 . . 4.660 4.364 4.265 4.418 . 0 0 "[ . 1]" 1
251 1 23 HIS HB3 1 26 ARG QB . . 4.530 4.462 4.385 4.513 . 0 0 "[ . 1]" 1
252 1 23 HIS HD1 1 24 MET H . . 4.760 3.925 3.920 3.928 . 0 0 "[ . 1]" 1
253 1 23 HIS HD1 1 24 MET HG2 . . 4.910 4.909 4.905 4.915 0.005 1 0 "[ . 1]" 1
254 1 24 MET H 1 24 MET HB2 . . 3.660 2.676 2.660 2.707 . 0 0 "[ . 1]" 1
255 1 24 MET H 1 24 MET HB3 . . 3.670 3.595 3.590 3.597 . 0 0 "[ . 1]" 1
256 1 24 MET H 1 24 MET HG2 . . 3.650 2.015 2.011 2.021 . 0 0 "[ . 1]" 1
257 1 24 MET H 1 24 MET HG3 . . 3.700 2.904 2.792 2.965 . 0 0 "[ . 1]" 1
258 1 24 MET H 1 25 LYS H . . 4.110 3.005 3.003 3.007 . 0 0 "[ . 1]" 1
259 1 24 MET H 1 26 ARG H . . 5.170 4.426 4.307 4.484 . 0 0 "[ . 1]" 1
260 1 24 MET HB2 1 25 LYS H . . 4.180 2.211 2.204 2.216 . 0 0 "[ . 1]" 1
261 1 24 MET HB2 1 25 LYS QB . . 5.170 4.462 4.405 4.525 . 0 0 "[ . 1]" 1
262 1 24 MET HB2 1 25 LYS QG . . 4.120 3.166 3.053 3.293 . 0 0 "[ . 1]" 1
263 1 24 MET HB3 1 25 LYS H . . 4.050 3.426 3.412 3.454 . 0 0 "[ . 1]" 1
264 1 24 MET HG2 1 25 LYS H . . 4.580 4.257 4.253 4.264 . 0 0 "[ . 1]" 1
265 1 24 MET HG3 1 25 LYS H . . 4.620 4.206 4.123 4.251 . 0 0 "[ . 1]" 1
266 1 24 MET HG3 1 25 LYS QG . . 4.990 4.965 4.883 4.987 . 0 0 "[ . 1]" 1
267 1 25 LYS H 1 25 LYS HB2 . . 3.690 2.546 2.480 2.633 . 0 0 "[ . 1]" 1
268 1 25 LYS H 1 25 LYS HB3 . . 3.690 3.602 3.600 3.604 . 0 0 "[ . 1]" 1
269 1 25 LYS H 1 25 LYS HD2 . . 4.890 4.136 3.719 4.788 . 0 0 "[ . 1]" 1
270 1 25 LYS H 1 25 LYS QD . . 4.300 3.635 3.195 3.864 . 0 0 "[ . 1]" 1
271 1 25 LYS H 1 25 LYS HD3 . . 4.890 4.155 3.475 4.786 . 0 0 "[ . 1]" 1
272 1 25 LYS H 1 25 LYS QG . . 3.880 2.089 1.976 2.206 . 0 0 "[ . 1]" 1
273 1 25 LYS H 1 26 ARG H . . 4.140 2.947 2.898 2.974 . 0 0 "[ . 1]" 1
274 1 25 LYS H 1 27 ALA H . . 5.210 4.246 4.157 4.363 . 0 0 "[ . 1]" 1
275 1 25 LYS HA 1 28 THR H . . 4.440 3.399 3.315 3.467 . 0 0 "[ . 1]" 1
276 1 25 LYS HA 1 28 THR HG1 . . 4.220 2.458 2.036 3.976 . 0 0 "[ . 1]" 1
277 1 25 LYS HA 1 29 GLN QE . . 4.940 3.587 3.238 4.460 . 0 0 "[ . 1]" 1
278 1 25 LYS QB 1 26 ARG H . . 3.350 2.351 2.271 2.456 . 0 0 "[ . 1]" 1
279 1 25 LYS HB2 1 26 ARG H . . 4.020 2.394 2.303 2.501 . 0 0 "[ . 1]" 1
280 1 25 LYS HB3 1 26 ARG H . . 4.020 3.429 3.321 3.580 . 0 0 "[ . 1]" 1
281 1 25 LYS QD 1 29 GLN QE . . 5.160 4.294 3.641 5.104 . 0 0 "[ . 1]" 1
282 1 25 LYS QG 1 26 ARG H . . 4.320 4.016 3.858 4.098 . 0 0 "[ . 1]" 1
283 1 25 LYS QG 1 29 GLN QE . . 5.340 4.363 3.623 5.206 . 0 0 "[ . 1]" 1
284 1 26 ARG H 1 26 ARG QB . . 3.170 2.261 2.130 2.469 . 0 0 "[ . 1]" 1
285 1 26 ARG H 1 26 ARG QG . . 4.080 3.478 2.127 4.071 . 0 0 "[ . 1]" 1
286 1 26 ARG H 1 27 ALA H . . 3.920 2.845 2.822 2.890 . 0 0 "[ . 1]" 1
287 1 26 ARG HA 1 28 THR H . . 4.770 4.498 4.381 4.573 . 0 0 "[ . 1]" 1
288 1 26 ARG HA 1 29 GLN H . . 4.220 3.445 3.326 3.560 . 0 0 "[ . 1]" 1
289 1 26 ARG HA 1 29 GLN HB2 . . 4.960 2.822 2.320 3.271 . 0 0 "[ . 1]" 1
290 1 26 ARG HA 1 29 GLN HB3 . . 4.960 4.186 3.812 4.425 . 0 0 "[ . 1]" 1
291 1 26 ARG HA 1 29 GLN HE21 . . 5.350 3.851 3.153 5.298 . 0 0 "[ . 1]" 1
292 1 26 ARG HA 1 29 GLN QE . . 4.540 3.648 3.093 4.541 0.001 4 0 "[ . 1]" 1
293 1 26 ARG HA 1 29 GLN HE22 . . 5.350 4.951 4.463 5.331 . 0 0 "[ . 1]" 1
294 1 26 ARG HA 1 29 GLN HG2 . . 5.240 2.861 2.063 3.679 . 0 0 "[ . 1]" 1
295 1 26 ARG HA 1 29 GLN QG . . 4.590 2.740 2.018 3.567 . 0 0 "[ . 1]" 1
296 1 26 ARG HA 1 29 GLN HG3 . . 5.240 3.749 2.243 4.953 . 0 0 "[ . 1]" 1
297 1 26 ARG QB 1 29 GLN QG . . 5.180 4.527 3.859 5.178 . 0 0 "[ . 1]" 1
298 1 26 ARG HB2 1 27 ALA H . . 4.360 3.508 2.726 3.963 . 0 0 "[ . 1]" 1
299 1 26 ARG HB3 1 27 ALA H . . 4.360 2.938 2.494 3.694 . 0 0 "[ . 1]" 1
300 1 26 ARG QG 1 27 ALA H . . 4.540 4.044 3.535 4.456 . 0 0 "[ . 1]" 1
301 1 27 ALA H 1 27 ALA MB . . 2.940 2.237 2.236 2.240 . 0 0 "[ . 1]" 1
302 1 27 ALA H 1 28 THR H . . 4.100 2.763 2.691 2.837 . 0 0 "[ . 1]" 1
303 1 27 ALA H 1 29 GLN H . . 4.900 3.926 3.877 3.994 . 0 0 "[ . 1]" 1
304 1 27 ALA HA 1 29 GLN H . . 3.990 3.907 3.846 3.987 . 0 0 "[ . 1]" 1
305 1 27 ALA MB 1 28 THR H . . 3.440 2.434 2.383 2.552 . 0 0 "[ . 1]" 1
306 1 27 ALA MB 1 29 GLN H . . 4.300 4.213 4.190 4.281 . 0 0 "[ . 1]" 1
307 1 28 THR H 1 28 THR HB . . 4.120 3.284 2.932 3.618 . 0 0 "[ . 1]" 1
308 1 28 THR H 1 28 THR HG1 . . 3.490 2.299 1.950 3.492 0.002 2 0 "[ . 1]" 1
309 1 28 THR H 1 29 GLN H . . 4.270 2.631 2.575 2.676 . 0 0 "[ . 1]" 1
310 1 28 THR HB 1 29 GLN H . . 4.200 3.626 3.132 4.129 . 0 0 "[ . 1]" 1
311 1 28 THR HG1 1 29 GLN H . . 3.780 3.398 2.933 3.774 . 0 0 "[ . 1]" 1
312 1 29 GLN H 1 29 GLN HB2 . . 3.710 2.393 2.152 2.643 . 0 0 "[ . 1]" 1
313 1 29 GLN H 1 29 GLN HB3 . . 3.710 3.551 3.466 3.621 . 0 0 "[ . 1]" 1
314 1 29 GLN H 1 29 GLN HG2 . . 4.330 3.080 2.054 4.214 . 0 0 "[ . 1]" 1
315 1 29 GLN H 1 29 GLN QG . . 3.760 2.870 2.038 3.683 . 0 0 "[ . 1]" 1
316 1 29 GLN H 1 29 GLN HG3 . . 4.330 3.879 3.404 4.258 . 0 0 "[ . 1]" 1
317 1 29 GLN HA 1 29 GLN HE21 . . 4.480 3.912 2.064 4.465 . 0 0 "[ . 1]" 1
318 1 29 GLN HA 1 29 GLN HE22 . . 4.480 4.164 3.604 4.472 . 0 0 "[ . 1]" 1
319 1 29 GLN QB 1 29 GLN QE . . 4.040 3.415 2.907 3.736 . 0 0 "[ . 1]" 1
320 1 29 GLN HB2 1 29 GLN HE22 . . 5.500 4.755 4.065 5.379 . 0 0 "[ . 1]" 1
321 1 29 GLN HB3 1 29 GLN HE22 . . 5.500 4.961 4.563 5.216 . 0 0 "[ . 1]" 1
322 1 30 ILE H 1 30 ILE HB . . 3.210 2.754 2.690 2.854 . 0 0 "[ . 1]" 1
323 1 30 ILE H 1 30 ILE MD . . 4.300 3.586 2.472 4.089 . 0 0 "[ . 1]" 1
324 1 30 ILE H 1 30 ILE QG . . 3.750 2.843 2.631 3.358 . 0 0 "[ . 1]" 1
325 1 30 ILE H 1 30 ILE MG . . 4.010 3.902 3.865 3.941 . 0 0 "[ . 1]" 1
326 1 30 ILE H 1 31 PRO HD2 . . 4.090 3.839 3.745 3.904 . 0 0 "[ . 1]" 1
327 1 30 ILE H 1 31 PRO QD . . 3.510 2.915 2.794 2.999 . 0 0 "[ . 1]" 1
328 1 30 ILE H 1 31 PRO HD3 . . 4.090 3.021 2.883 3.116 . 0 0 "[ . 1]" 1
329 1 30 ILE HA 1 31 PRO QD . . 3.480 2.086 2.083 2.097 . 0 0 "[ . 1]" 1
330 1 30 ILE QG 1 31 PRO QD . . 4.400 4.002 3.875 4.280 . 0 0 "[ . 1]" 1
331 1 30 ILE MG 1 32 SER H . . 4.300 2.612 2.556 2.974 . 0 0 "[ . 1]" 1
332 1 30 ILE MG 1 33 TYR H . . 4.820 3.005 2.431 3.091 . 0 0 "[ . 1]" 1
333 1 30 ILE MG 1 33 TYR QD . . 3.950 3.360 3.254 3.378 . 0 0 "[ . 1]" 1
334 1 30 ILE MG 1 33 TYR QE . . 4.510 4.573 4.534 4.817 0.307 8 0 "[ . 1]" 1
335 1 31 PRO HA 1 33 TYR H . . 4.210 3.748 3.688 3.985 . 0 0 "[ . 1]" 1
336 1 31 PRO HA 1 33 TYR QD . . 3.770 3.351 2.475 3.458 . 0 0 "[ . 1]" 1
337 1 31 PRO HA 1 33 TYR QE . . 4.260 2.570 1.968 2.653 . 0 0 "[ . 1]" 1
338 1 31 PRO HA 1 34 LYS H . . 4.790 3.632 3.575 3.685 . 0 0 "[ . 1]" 1
339 1 31 PRO QB 1 32 SER H . . 4.020 3.703 3.507 3.735 . 0 0 "[ . 1]" 1
340 1 31 PRO QB 1 33 TYR QD . . 5.340 4.818 4.137 4.904 . 0 0 "[ . 1]" 1
341 1 31 PRO QB 1 33 TYR QE . . 4.140 3.976 3.590 4.033 . 0 0 "[ . 1]" 1
342 1 31 PRO HB2 1 32 SER H . . 4.660 3.941 3.697 3.980 . 0 0 "[ . 1]" 1
343 1 31 PRO HB2 1 33 TYR QE . . 4.890 4.849 4.358 4.928 0.038 1 0 "[ . 1]" 1
344 1 31 PRO HB3 1 32 SER H . . 4.660 4.499 4.360 4.521 . 0 0 "[ . 1]" 1
345 1 31 PRO HB3 1 33 TYR QE . . 4.890 4.223 3.822 4.283 . 0 0 "[ . 1]" 1
346 1 31 PRO QD 1 32 SER H . . 4.200 2.917 2.710 2.954 . 0 0 "[ . 1]" 1
347 1 32 SER H 1 32 SER HB2 . . 3.710 2.719 2.074 3.459 . 0 0 "[ . 1]" 1
348 1 32 SER H 1 32 SER QB . . 3.250 2.295 2.052 2.777 . 0 0 "[ . 1]" 1
349 1 32 SER H 1 32 SER HB3 . . 3.710 2.826 2.114 3.605 . 0 0 "[ . 1]" 1
350 1 32 SER HA 1 34 LYS H . . 4.310 3.727 3.672 3.786 . 0 0 "[ . 1]" 1
351 1 32 SER HA 1 35 LYS H . . 4.260 3.805 3.719 3.920 . 0 0 "[ . 1]" 1
352 1 32 SER QB 1 33 TYR H . . 3.740 2.765 2.593 3.306 . 0 0 "[ . 1]" 1
353 1 32 SER QB 1 33 TYR QD . . 4.980 4.525 4.254 4.956 . 0 0 "[ . 1]" 1
354 1 33 TYR H 1 33 TYR QB . . 3.170 2.437 2.237 2.468 . 0 0 "[ . 1]" 1
355 1 33 TYR H 1 33 TYR QD . . 3.510 2.535 2.075 2.636 . 0 0 "[ . 1]" 1
356 1 33 TYR H 1 33 TYR QE . . 4.490 4.289 4.265 4.433 . 0 0 "[ . 1]" 1
357 1 33 TYR H 1 34 LYS H . . 4.490 2.793 2.787 2.799 . 0 0 "[ . 1]" 1
358 1 33 TYR H 1 36 LEU QD . . 4.410 3.790 3.052 4.256 . 0 0 "[ . 1]" 1
359 1 33 TYR HA 1 33 TYR QD . . 4.050 3.718 3.666 3.727 . 0 0 "[ . 1]" 1
360 1 33 TYR HA 1 35 LYS H . . 4.670 3.803 3.543 4.236 . 0 0 "[ . 1]" 1
361 1 33 TYR HA 1 36 LEU H . . 4.390 2.963 2.684 3.244 . 0 0 "[ . 1]" 1
362 1 33 TYR QB 1 34 LYS H . . 3.700 3.562 3.538 3.581 . 0 0 "[ . 1]" 1
363 1 33 TYR QB 1 36 LEU HB2 . . 5.070 4.045 3.138 5.077 0.007 9 0 "[ . 1]" 1
364 1 33 TYR QB 1 36 LEU QB . . 4.190 3.522 3.089 3.914 . 0 0 "[ . 1]" 1
365 1 33 TYR QB 1 36 LEU HB3 . . 5.070 4.452 3.898 4.985 . 0 0 "[ . 1]" 1
366 1 33 TYR QD 1 34 LYS H . . 4.050 2.866 2.170 2.986 . 0 0 "[ . 1]" 1
367 1 33 TYR QD 1 34 LYS HA . . 3.940 2.775 2.607 3.961 0.021 8 0 "[ . 1]" 1
368 1 33 TYR QD 1 34 LYS QB . . 4.250 4.216 4.049 4.281 0.031 4 0 "[ . 1]" 1
369 1 33 TYR QD 1 34 LYS QD . . 4.620 4.189 3.527 4.664 0.044 2 0 "[ . 1]" 1
370 1 33 TYR QD 1 34 LYS QG . . 4.110 3.110 2.878 3.256 . 0 0 "[ . 1]" 1
371 1 33 TYR QD 1 35 LYS H . . 5.000 4.780 4.619 5.019 0.019 10 0 "[ . 1]" 1
372 1 33 TYR QD 1 36 LEU H . . 5.390 4.991 4.825 5.101 . 0 0 "[ . 1]" 1
373 1 33 TYR QD 1 36 LEU QB . . 5.340 4.878 4.464 5.357 0.017 9 0 "[ . 1]" 1
374 1 33 TYR QD 1 36 LEU QD . . 4.230 3.971 3.303 4.293 0.063 8 0 "[ . 1]" 1
375 1 33 TYR QD 1 36 LEU HG . . 5.500 4.841 4.170 5.404 . 0 0 "[ . 1]" 1
376 1 33 TYR QD 1 37 ILE MD . . 3.600 3.160 2.546 3.729 0.129 6 0 "[ . 1]" 1
377 1 33 TYR QD 1 37 ILE QG . . 4.510 2.889 2.196 3.602 . 0 0 "[ . 1]" 1
378 1 33 TYR QD 1 37 ILE MG . . 3.910 3.211 2.314 3.844 . 0 0 "[ . 1]" 1
379 1 33 TYR QE 1 34 LYS HA . . 4.190 3.630 3.559 4.137 . 0 0 "[ . 1]" 1
380 1 33 TYR QE 1 34 LYS QB . . 4.790 4.466 4.314 4.528 . 0 0 "[ . 1]" 1
381 1 33 TYR QE 1 34 LYS QD . . 3.900 3.275 2.482 3.851 . 0 0 "[ . 1]" 1
382 1 33 TYR QE 1 34 LYS QG . . 4.210 2.561 2.270 2.748 . 0 0 "[ . 1]" 1
383 1 33 TYR QE 1 37 ILE MD . . 4.050 3.584 3.114 4.162 0.112 5 0 "[ . 1]" 1
384 1 33 TYR QE 1 37 ILE QG . . 5.130 4.351 3.613 5.147 0.017 3 0 "[ . 1]" 1
385 1 34 LYS H 1 34 LYS QB . . 3.630 2.352 2.291 2.396 . 0 0 "[ . 1]" 1
386 1 34 LYS H 1 34 LYS QD . . 4.210 3.627 3.373 3.923 . 0 0 "[ . 1]" 1
387 1 34 LYS H 1 34 LYS QG . . 3.770 2.394 2.298 2.573 . 0 0 "[ . 1]" 1
388 1 34 LYS H 1 35 LYS H . . 3.960 2.821 2.779 2.914 . 0 0 "[ . 1]" 1
389 1 34 LYS HB2 1 35 LYS H . . 3.890 2.830 2.526 3.045 . 0 0 "[ . 1]" 1
390 1 34 LYS HB3 1 35 LYS H . . 3.890 3.606 3.309 3.728 . 0 0 "[ . 1]" 1
391 1 34 LYS QD 1 35 LYS H . . 5.250 4.880 4.722 5.044 . 0 0 "[ . 1]" 1
392 1 35 LYS H 1 35 LYS HB2 . . 4.070 3.003 2.087 3.713 . 0 0 "[ . 1]" 1
393 1 35 LYS H 1 35 LYS QB . . 3.410 2.354 2.060 2.717 . 0 0 "[ . 1]" 1
394 1 35 LYS H 1 35 LYS HB3 . . 4.070 2.865 2.245 3.601 . 0 0 "[ . 1]" 1
395 1 35 LYS H 1 35 LYS QG . . 3.640 2.791 2.231 3.791 0.151 6 0 "[ . 1]" 1
396 1 35 LYS H 1 36 LEU H . . 4.800 2.420 2.068 2.749 . 0 0 "[ . 1]" 1
397 1 35 LYS HA 1 36 LEU H . . 3.540 3.507 3.442 3.540 . 0 0 "[ . 1]" 1
398 1 35 LYS HB2 1 36 LEU H . . 4.220 3.579 2.577 4.187 . 0 0 "[ . 1]" 1
399 1 35 LYS HB3 1 36 LEU H . . 4.220 3.495 2.846 4.058 . 0 0 "[ . 1]" 1
400 1 35 LYS QG 1 36 LEU H . . 4.400 3.192 1.968 4.378 . 0 0 "[ . 1]" 1
401 1 35 LYS HG2 1 36 LEU H . . 5.020 3.396 1.988 4.822 . 0 0 "[ . 1]" 1
402 1 35 LYS HG3 1 36 LEU H . . 5.020 4.093 3.020 5.021 0.001 7 0 "[ . 1]" 1
403 1 36 LEU H 1 36 LEU HB2 . . 3.680 2.994 2.617 3.519 . 0 0 "[ . 1]" 1
404 1 36 LEU H 1 36 LEU QB . . 2.930 2.416 2.142 2.629 . 0 0 "[ . 1]" 1
405 1 36 LEU H 1 36 LEU HB3 . . 3.680 3.025 2.161 3.609 . 0 0 "[ . 1]" 1
406 1 36 LEU H 1 36 LEU MD1 . . 4.180 3.800 3.508 4.191 0.011 6 0 "[ . 1]" 1
407 1 36 LEU H 1 36 LEU QD . . 3.350 2.976 2.693 3.235 . 0 0 "[ . 1]" 1
408 1 36 LEU H 1 36 LEU MD2 . . 4.180 3.115 2.784 3.366 . 0 0 "[ . 1]" 1
409 1 36 LEU H 1 36 LEU HG . . 3.350 2.430 1.951 3.111 . 0 0 "[ . 1]" 1
410 1 36 LEU H 1 37 ILE H . . 3.320 2.783 2.438 3.065 . 0 0 "[ . 1]" 1
411 1 36 LEU QB 1 37 ILE H . . 3.650 2.607 1.924 3.525 . 0 0 "[ . 1]" 1
412 1 36 LEU QD 1 37 ILE H . . 3.970 3.523 3.187 3.829 . 0 0 "[ . 1]" 1
413 1 36 LEU MD1 1 37 ILE H . . 4.650 3.764 3.398 4.127 . 0 0 "[ . 1]" 1
414 1 36 LEU MD2 1 37 ILE H . . 4.650 4.248 3.855 4.533 . 0 0 "[ . 1]" 1
415 1 36 LEU HG 1 37 ILE H . . 3.920 3.306 2.311 3.935 0.015 3 0 "[ . 1]" 1
416 1 37 ILE H 1 37 ILE HB . . 3.690 3.635 3.608 3.693 0.003 7 0 "[ . 1]" 1
417 1 37 ILE H 1 37 ILE MD . . 4.530 3.726 3.583 3.933 . 0 0 "[ . 1]" 1
418 1 37 ILE H 1 37 ILE QG . . 3.270 2.061 1.887 2.309 . 0 0 "[ . 1]" 1
419 1 37 ILE H 1 37 ILE MG . . 3.400 2.315 1.913 2.664 . 0 0 "[ . 1]" 1
420 1 37 ILE H 1 38 MET H . . 3.340 2.504 2.104 2.763 . 0 0 "[ . 1]" 1
421 1 37 ILE HB 1 38 MET H . . 4.230 3.881 3.709 4.072 . 0 0 "[ . 1]" 1
422 1 37 ILE MD 1 38 MET H . . 3.860 3.636 2.942 3.900 0.040 3 0 "[ . 1]" 1
423 1 37 ILE MD 1 38 MET HG2 . . 4.350 3.112 2.030 4.413 0.063 7 0 "[ . 1]" 1
424 1 37 ILE MD 1 38 MET QG . . 3.760 2.847 1.995 3.577 . 0 0 "[ . 1]" 1
425 1 37 ILE MD 1 38 MET HG3 . . 4.350 3.702 2.405 4.556 0.206 6 0 "[ . 1]" 1
426 1 37 ILE QG 1 38 MET H . . 4.210 2.138 1.914 2.214 . 0 0 "[ . 1]" 1
427 1 37 ILE QG 1 38 MET QG . . 4.740 2.389 1.931 3.371 . 0 0 "[ . 1]" 1
428 1 38 MET H 1 38 MET HB2 . . 3.910 2.534 2.135 3.763 . 0 0 "[ . 1]" 1
429 1 38 MET H 1 38 MET HB3 . . 3.910 3.534 2.788 3.728 . 0 0 "[ . 1]" 1
430 1 38 MET H 1 38 MET HG2 . . 3.880 2.920 2.237 3.736 . 0 0 "[ . 1]" 1
431 1 38 MET H 1 38 MET HG3 . . 3.880 3.431 2.686 3.872 . 0 0 "[ . 1]" 1
432 1 38 MET HA 1 39 TYR H . . 3.000 2.649 2.559 2.724 . 0 0 "[ . 1]" 1
433 1 38 MET QB 1 39 TYR H . . 3.330 1.983 1.917 2.121 . 0 0 "[ . 1]" 1
434 1 38 MET QB 1 39 TYR QE . . 4.310 3.923 3.590 4.303 . 0 0 "[ . 1]" 1
435 1 38 MET HB2 1 39 TYR H . . 3.820 3.141 2.064 3.629 . 0 0 "[ . 1]" 1
436 1 38 MET HB2 1 39 TYR QD . . 4.590 4.321 2.924 4.628 0.038 10 0 "[ . 1]" 1
437 1 38 MET HB3 1 39 TYR H . . 3.820 2.151 1.935 3.577 . 0 0 "[ . 1]" 1
438 1 38 MET HB3 1 39 TYR QD . . 4.590 3.231 2.632 4.586 . 0 0 "[ . 1]" 1
439 1 38 MET QG 1 39 TYR H . . 4.760 3.716 2.386 4.056 . 0 0 "[ . 1]" 1
440 1 39 TYR H 1 39 TYR HB2 . . 3.610 3.321 2.691 3.599 . 0 0 "[ . 1]" 1
441 1 39 TYR H 1 39 TYR QB . . 2.980 2.521 2.358 2.672 . 0 0 "[ . 1]" 1
442 1 39 TYR H 1 39 TYR HB3 . . 3.610 2.847 2.392 3.588 . 0 0 "[ . 1]" 1
443 1 39 TYR H 1 39 TYR QD . . 3.950 2.355 1.952 2.951 . 0 0 "[ . 1]" 1
444 1 39 TYR HA 1 39 TYR QD . . 4.210 3.447 2.788 3.741 . 0 0 "[ . 1]" 1
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