NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
596688 |
2mwt   |
25363 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mwt
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 448
_Distance_constraint_stats_list.Viol_count 255
_Distance_constraint_stats_list.Viol_total 75.986
_Distance_constraint_stats_list.Viol_max 0.096
_Distance_constraint_stats_list.Viol_rms 0.0044
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0004
_Distance_constraint_stats_list.Viol_average_violations_only 0.0149
_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 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 PHE 0.041 0.004 20 0 "[ . 1 . 2]"
1 4 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 LYS 0.002 0.002 20 0 "[ . 1 . 2]"
1 6 PHE 0.332 0.051 18 0 "[ . 1 . 2]"
1 7 PHE 0.049 0.012 20 0 "[ . 1 . 2]"
1 8 LYS 0.019 0.008 18 0 "[ . 1 . 2]"
1 9 LYS 0.455 0.096 20 0 "[ . 1 . 2]"
1 10 VAL 1.844 0.077 2 0 "[ . 1 . 2]"
1 11 LYS 0.033 0.003 16 0 "[ . 1 . 2]"
1 12 LYS 0.007 0.006 8 0 "[ . 1 . 2]"
1 13 SER 0.006 0.002 18 0 "[ . 1 . 2]"
1 14 VAL 2.109 0.077 2 0 "[ . 1 . 2]"
1 15 LYS 0.416 0.025 5 0 "[ . 1 . 2]"
1 16 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 LEU 0.008 0.001 20 0 "[ . 1 . 2]"
1 19 LYS 0.003 0.001 12 0 "[ . 1 . 2]"
1 20 LYS 0.001 0.001 20 0 "[ . 1 . 2]"
1 21 ILE 0.008 0.001 17 0 "[ . 1 . 2]"
1 22 PHE 0.009 0.001 17 0 "[ . 1 . 2]"
1 23 LYS 0.158 0.021 17 0 "[ . 1 . 2]"
1 24 LYS 0.195 0.030 15 0 "[ . 1 . 2]"
1 25 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 26 MET 0.000 0.000 . 0 "[ . 1 . 2]"
1 27 VAL 0.254 0.029 5 0 "[ . 1 . 2]"
1 28 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 30 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 31 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 32 ILE 0.300 0.068 19 0 "[ . 1 . 2]"
1 33 PRO 0.063 0.051 16 0 "[ . 1 . 2]"
1 34 PHE 0.401 0.074 19 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 LYS HA 1 1 LYS QD . . 4.270 3.637 1.975 4.203 . 0 0 "[ . 1 . 2]" 1
2 1 2 ARG HA 1 2 ARG QD . . 3.960 2.707 2.069 3.955 . 0 0 "[ . 1 . 2]" 1
3 1 2 ARG HA 1 2 ARG QG . . 3.220 2.456 2.148 2.810 . 0 0 "[ . 1 . 2]" 1
4 1 2 ARG HA 1 5 LYS QD . . 3.560 2.916 2.443 3.440 . 0 0 "[ . 1 . 2]" 1
5 1 2 ARG QB 1 2 ARG QD . . 2.400 2.249 1.992 2.380 . 0 0 "[ . 1 . 2]" 1
6 1 2 ARG QB 1 2 ARG HE . . 3.250 2.925 2.210 3.233 . 0 0 "[ . 1 . 2]" 1
7 1 2 ARG QB 1 3 PHE H . . 3.950 3.033 2.552 3.643 . 0 0 "[ . 1 . 2]" 1
8 1 2 ARG QD 1 5 LYS QD . . 3.630 3.296 2.889 3.542 . 0 0 "[ . 1 . 2]" 1
9 1 2 ARG HE 1 2 ARG QG . . 3.040 2.533 2.083 3.040 . 0 0 "[ . 1 . 2]" 1
10 1 2 ARG QG 1 3 PHE H . . 4.680 4.342 3.664 4.653 . 0 0 "[ . 1 . 2]" 1
11 1 2 ARG HG2 1 3 PHE H . . 5.370 4.933 4.499 5.175 . 0 0 "[ . 1 . 2]" 1
12 1 2 ARG HG3 1 3 PHE H . . 5.370 4.886 3.857 5.365 . 0 0 "[ . 1 . 2]" 1
13 1 3 PHE H 1 3 PHE QB . . 3.690 2.381 2.301 2.426 . 0 0 "[ . 1 . 2]" 1
14 1 3 PHE H 1 3 PHE QD . . 4.040 2.281 2.267 2.342 . 0 0 "[ . 1 . 2]" 1
15 1 3 PHE H 1 4 LYS H . . 3.860 2.579 2.485 2.692 . 0 0 "[ . 1 . 2]" 1
16 1 3 PHE H 1 4 LYS QB . . 4.640 4.258 4.143 4.404 . 0 0 "[ . 1 . 2]" 1
17 1 3 PHE HA 1 3 PHE QD . . 3.780 3.708 3.699 3.709 . 0 0 "[ . 1 . 2]" 1
18 1 3 PHE HA 1 6 PHE HB2 . . 4.130 3.314 3.202 3.392 . 0 0 "[ . 1 . 2]" 1
19 1 3 PHE HA 1 6 PHE HB3 . . 3.540 2.822 2.733 2.873 . 0 0 "[ . 1 . 2]" 1
20 1 3 PHE HA 1 6 PHE QD . . 4.740 4.161 3.973 4.200 . 0 0 "[ . 1 . 2]" 1
21 1 3 PHE QB 1 4 LYS H . . 3.910 3.600 3.594 3.631 . 0 0 "[ . 1 . 2]" 1
22 1 3 PHE QB 1 6 PHE QD . . 3.500 3.499 3.488 3.501 0.001 20 0 "[ . 1 . 2]" 1
23 1 3 PHE QD 1 4 LYS H . . 3.980 3.341 3.331 3.394 . 0 0 "[ . 1 . 2]" 1
24 1 3 PHE QD 1 4 LYS HA . . 4.150 3.263 3.248 3.369 . 0 0 "[ . 1 . 2]" 1
25 1 3 PHE QD 1 4 LYS QB . . 4.990 4.410 4.312 4.542 . 0 0 "[ . 1 . 2]" 1
26 1 3 PHE QD 1 6 PHE HB3 . . 4.230 4.231 4.229 4.234 0.004 20 0 "[ . 1 . 2]" 1
27 1 3 PHE QD 1 7 PHE H . . 4.060 4.060 4.054 4.064 0.004 20 0 "[ . 1 . 2]" 1
28 1 3 PHE QE 1 4 LYS HA . . 5.470 3.671 3.663 3.708 . 0 0 "[ . 1 . 2]" 1
29 1 3 PHE QE 1 7 PHE QB . . 5.170 4.140 3.866 4.280 . 0 0 "[ . 1 . 2]" 1
30 1 4 LYS H 1 4 LYS QB . . 2.390 2.068 2.041 2.140 . 0 0 "[ . 1 . 2]" 1
31 1 4 LYS H 1 4 LYS HG2 . . 4.640 4.152 3.636 4.623 . 0 0 "[ . 1 . 2]" 1
32 1 4 LYS H 1 4 LYS QG . . 3.820 3.396 2.895 3.759 . 0 0 "[ . 1 . 2]" 1
33 1 4 LYS H 1 4 LYS HG3 . . 4.640 3.646 2.973 4.150 . 0 0 "[ . 1 . 2]" 1
34 1 4 LYS HA 1 4 LYS HB2 . . 2.960 2.829 2.736 2.946 . 0 0 "[ . 1 . 2]" 1
35 1 4 LYS HA 1 4 LYS QB . . 2.580 2.528 2.514 2.540 . 0 0 "[ . 1 . 2]" 1
36 1 4 LYS HA 1 4 LYS HB3 . . 2.960 2.859 2.727 2.941 . 0 0 "[ . 1 . 2]" 1
37 1 4 LYS HA 1 4 LYS QE . . 5.500 4.311 3.779 4.790 . 0 0 "[ . 1 . 2]" 1
38 1 4 LYS HA 1 4 LYS QG . . 2.380 2.116 2.011 2.252 . 0 0 "[ . 1 . 2]" 1
39 1 4 LYS HA 1 7 PHE HB2 . . 4.020 3.402 2.740 3.690 . 0 0 "[ . 1 . 2]" 1
40 1 4 LYS HA 1 7 PHE QB . . 3.460 2.970 2.620 3.125 . 0 0 "[ . 1 . 2]" 1
41 1 4 LYS HA 1 7 PHE HB3 . . 4.020 3.309 3.249 3.480 . 0 0 "[ . 1 . 2]" 1
42 1 4 LYS HA 1 7 PHE QD . . 4.610 4.496 4.373 4.595 . 0 0 "[ . 1 . 2]" 1
43 1 4 LYS QB 1 5 LYS H . . 2.970 2.720 2.573 2.788 . 0 0 "[ . 1 . 2]" 1
44 1 4 LYS QG 1 5 LYS H . . 5.340 4.424 4.309 4.558 . 0 0 "[ . 1 . 2]" 1
45 1 5 LYS H 1 5 LYS QB . . 2.400 2.223 2.129 2.349 . 0 0 "[ . 1 . 2]" 1
46 1 5 LYS H 1 5 LYS QD . . 4.420 2.322 2.002 2.611 . 0 0 "[ . 1 . 2]" 1
47 1 5 LYS H 1 5 LYS HG2 . . 4.370 4.134 3.948 4.288 . 0 0 "[ . 1 . 2]" 1
48 1 5 LYS H 1 5 LYS HG3 . . 3.830 3.563 3.342 3.796 . 0 0 "[ . 1 . 2]" 1
49 1 5 LYS H 1 6 PHE H . . 3.530 2.552 2.500 2.662 . 0 0 "[ . 1 . 2]" 1
50 1 5 LYS HA 1 5 LYS QB . . 2.510 2.463 2.406 2.504 . 0 0 "[ . 1 . 2]" 1
51 1 5 LYS HA 1 5 LYS QD . . 3.290 3.126 2.679 3.287 . 0 0 "[ . 1 . 2]" 1
52 1 5 LYS HA 1 5 LYS QE . . 5.260 4.447 4.229 4.633 . 0 0 "[ . 1 . 2]" 1
53 1 5 LYS HA 1 5 LYS HG2 . . 4.010 3.500 3.436 3.616 . 0 0 "[ . 1 . 2]" 1
54 1 5 LYS HA 1 5 LYS HG3 . . 2.730 2.225 2.144 2.362 . 0 0 "[ . 1 . 2]" 1
55 1 5 LYS HA 1 8 LYS H . . 4.170 3.798 3.637 4.104 . 0 0 "[ . 1 . 2]" 1
56 1 5 LYS HA 1 8 LYS QE . . 4.880 4.438 2.965 4.882 0.002 20 0 "[ . 1 . 2]" 1
57 1 5 LYS QB 1 5 LYS QE . . 3.540 3.478 3.424 3.530 . 0 0 "[ . 1 . 2]" 1
58 1 5 LYS QB 1 6 PHE H . . 3.390 2.821 2.767 2.933 . 0 0 "[ . 1 . 2]" 1
59 1 5 LYS QD 1 5 LYS QE . . 2.400 2.067 2.033 2.088 . 0 0 "[ . 1 . 2]" 1
60 1 5 LYS QE 1 5 LYS HG2 . . 2.400 2.232 2.067 2.352 . 0 0 "[ . 1 . 2]" 1
61 1 5 LYS QE 1 5 LYS HG3 . . 2.700 2.587 2.463 2.685 . 0 0 "[ . 1 . 2]" 1
62 1 5 LYS HG2 1 6 PHE H . . 5.500 5.336 5.266 5.441 . 0 0 "[ . 1 . 2]" 1
63 1 6 PHE H 1 6 PHE HB2 . . 3.640 2.705 2.686 2.732 . 0 0 "[ . 1 . 2]" 1
64 1 6 PHE H 1 6 PHE HB3 . . 3.620 2.392 2.376 2.447 . 0 0 "[ . 1 . 2]" 1
65 1 6 PHE H 1 6 PHE QD . . 4.300 4.177 4.172 4.204 . 0 0 "[ . 1 . 2]" 1
66 1 6 PHE H 1 7 PHE H . . 4.020 2.567 2.341 2.640 . 0 0 "[ . 1 . 2]" 1
67 1 6 PHE HA 1 6 PHE QD . . 3.710 2.301 2.151 2.369 . 0 0 "[ . 1 . 2]" 1
68 1 6 PHE HA 1 6 PHE QE . . 4.640 4.520 4.416 4.550 . 0 0 "[ . 1 . 2]" 1
69 1 6 PHE HA 1 9 LYS QB . . 4.590 2.582 2.463 2.623 . 0 0 "[ . 1 . 2]" 1
70 1 6 PHE HA 1 9 LYS QD . . 5.310 4.430 3.586 4.640 . 0 0 "[ . 1 . 2]" 1
71 1 6 PHE HA 1 9 LYS QE . . 4.670 4.003 3.561 4.684 0.014 20 0 "[ . 1 . 2]" 1
72 1 6 PHE HA 1 9 LYS HG2 . . 5.390 5.324 4.805 5.393 0.003 15 0 "[ . 1 . 2]" 1
73 1 6 PHE HA 1 9 LYS QG . . 4.670 4.254 4.168 4.493 . 0 0 "[ . 1 . 2]" 1
74 1 6 PHE HA 1 9 LYS HG3 . . 5.390 4.519 4.367 5.402 0.012 18 0 "[ . 1 . 2]" 1
75 1 6 PHE HA 1 10 VAL MG2 . . 5.210 3.936 3.888 4.034 . 0 0 "[ . 1 . 2]" 1
76 1 6 PHE HB2 1 7 PHE H . . 4.380 3.999 3.951 4.099 . 0 0 "[ . 1 . 2]" 1
77 1 6 PHE HB3 1 7 PHE H . . 4.310 2.713 2.619 2.967 . 0 0 "[ . 1 . 2]" 1
78 1 6 PHE QD 1 7 PHE H . . 4.400 3.894 3.728 4.319 . 0 0 "[ . 1 . 2]" 1
79 1 6 PHE QD 1 7 PHE HA . . 4.560 4.143 4.010 4.485 . 0 0 "[ . 1 . 2]" 1
80 1 6 PHE QD 1 9 LYS QB . . 4.090 2.618 2.055 2.852 . 0 0 "[ . 1 . 2]" 1
81 1 6 PHE QD 1 9 LYS QD . . 3.600 3.345 2.472 3.597 . 0 0 "[ . 1 . 2]" 1
82 1 6 PHE QD 1 9 LYS QE . . 2.820 2.574 2.064 2.826 0.006 18 0 "[ . 1 . 2]" 1
83 1 6 PHE QD 1 9 LYS HG2 . . 5.480 5.019 3.262 5.352 . 0 0 "[ . 1 . 2]" 1
84 1 6 PHE QD 1 9 LYS QG . . 4.700 4.001 3.172 4.307 . 0 0 "[ . 1 . 2]" 1
85 1 6 PHE QD 1 9 LYS HG3 . . 5.480 4.288 4.046 4.569 . 0 0 "[ . 1 . 2]" 1
86 1 6 PHE QD 1 10 VAL MG1 . . 4.960 4.890 4.806 4.937 . 0 0 "[ . 1 . 2]" 1
87 1 6 PHE QD 1 10 VAL MG2 . . 4.160 2.947 2.899 2.971 . 0 0 "[ . 1 . 2]" 1
88 1 6 PHE QE 1 9 LYS QE . . 4.000 2.609 1.939 3.207 . 0 0 "[ . 1 . 2]" 1
89 1 6 PHE QE 1 10 VAL HA . . 4.620 4.299 4.009 4.461 . 0 0 "[ . 1 . 2]" 1
90 1 6 PHE QE 1 10 VAL MG1 . . 4.090 3.811 3.735 3.862 . 0 0 "[ . 1 . 2]" 1
91 1 6 PHE QE 1 10 VAL MG2 . . 3.930 2.496 2.440 2.524 . 0 0 "[ . 1 . 2]" 1
92 1 6 PHE HZ 1 9 LYS QD . . 5.320 5.121 4.819 5.368 0.048 18 0 "[ . 1 . 2]" 1
93 1 6 PHE HZ 1 10 VAL MG1 . . 3.570 3.576 3.555 3.621 0.051 18 0 "[ . 1 . 2]" 1
94 1 6 PHE HZ 1 10 VAL MG2 . . 4.260 2.679 2.650 2.718 . 0 0 "[ . 1 . 2]" 1
95 1 7 PHE H 1 7 PHE HB2 . . 3.040 2.518 2.380 2.573 . 0 0 "[ . 1 . 2]" 1
96 1 7 PHE H 1 7 PHE QB . . 2.430 2.254 2.232 2.257 . 0 0 "[ . 1 . 2]" 1
97 1 7 PHE H 1 7 PHE HB3 . . 3.040 2.549 2.492 2.698 . 0 0 "[ . 1 . 2]" 1
98 1 7 PHE H 1 7 PHE QD . . 4.740 4.168 4.107 4.181 . 0 0 "[ . 1 . 2]" 1
99 1 7 PHE H 1 8 LYS H . . 4.000 2.902 2.825 2.942 . 0 0 "[ . 1 . 2]" 1
100 1 7 PHE HA 1 7 PHE QD . . 3.550 2.216 2.081 2.358 . 0 0 "[ . 1 . 2]" 1
101 1 7 PHE HA 1 7 PHE QE . . 4.520 4.438 4.313 4.508 . 0 0 "[ . 1 . 2]" 1
102 1 7 PHE HA 1 10 VAL HB . . 3.630 3.124 3.031 3.346 . 0 0 "[ . 1 . 2]" 1
103 1 7 PHE HA 1 10 VAL MG2 . . 3.670 2.152 2.066 2.511 . 0 0 "[ . 1 . 2]" 1
104 1 7 PHE QB 1 8 LYS H . . 3.230 2.377 2.270 2.566 . 0 0 "[ . 1 . 2]" 1
105 1 7 PHE HB2 1 8 LYS H . . 3.950 3.791 3.705 3.909 . 0 0 "[ . 1 . 2]" 1
106 1 7 PHE HB3 1 8 LYS H . . 3.950 2.402 2.291 2.602 . 0 0 "[ . 1 . 2]" 1
107 1 7 PHE QD 1 8 LYS H . . 4.350 3.681 3.389 3.977 . 0 0 "[ . 1 . 2]" 1
108 1 7 PHE QD 1 8 LYS HA . . 4.340 4.153 3.871 4.348 0.008 18 0 "[ . 1 . 2]" 1
109 1 7 PHE QD 1 8 LYS HD2 . . 4.180 3.406 2.425 4.183 0.003 20 0 "[ . 1 . 2]" 1
110 1 7 PHE QD 1 8 LYS QD . . 3.410 2.510 2.315 2.866 . 0 0 "[ . 1 . 2]" 1
111 1 7 PHE QD 1 8 LYS HD3 . . 4.180 2.899 2.329 3.873 . 0 0 "[ . 1 . 2]" 1
112 1 7 PHE QD 1 8 LYS QE . . 4.240 3.408 2.500 4.224 . 0 0 "[ . 1 . 2]" 1
113 1 7 PHE QD 1 10 VAL HB . . 3.750 3.450 3.192 3.725 . 0 0 "[ . 1 . 2]" 1
114 1 7 PHE QD 1 10 VAL MG2 . . 3.780 3.495 3.350 3.720 . 0 0 "[ . 1 . 2]" 1
115 1 7 PHE QD 1 11 LYS QE . . 5.440 4.915 4.233 5.380 . 0 0 "[ . 1 . 2]" 1
116 1 7 PHE QE 1 10 VAL MG1 . . 5.030 4.804 4.539 5.042 0.012 20 0 "[ . 1 . 2]" 1
117 1 7 PHE QE 1 11 LYS QD . . 3.950 3.290 2.909 3.828 . 0 0 "[ . 1 . 2]" 1
118 1 7 PHE QE 1 11 LYS QE . . 4.880 4.020 3.432 4.508 . 0 0 "[ . 1 . 2]" 1
119 1 7 PHE HZ 1 11 LYS QE . . 4.740 4.353 3.748 4.741 0.001 18 0 "[ . 1 . 2]" 1
120 1 8 LYS H 1 8 LYS QB . . 3.160 2.347 2.062 2.613 . 0 0 "[ . 1 . 2]" 1
121 1 8 LYS H 1 8 LYS HD2 . . 4.090 3.593 2.537 4.064 . 0 0 "[ . 1 . 2]" 1
122 1 8 LYS H 1 8 LYS HD3 . . 4.090 2.581 2.026 3.060 . 0 0 "[ . 1 . 2]" 1
123 1 8 LYS H 1 8 LYS QG . . 3.960 2.841 1.935 3.755 . 0 0 "[ . 1 . 2]" 1
124 1 8 LYS H 1 9 LYS H . . 3.910 2.654 2.493 2.714 . 0 0 "[ . 1 . 2]" 1
125 1 8 LYS HA 1 8 LYS QD . . 3.170 2.456 2.160 3.026 . 0 0 "[ . 1 . 2]" 1
126 1 8 LYS HA 1 8 LYS QE . . 4.950 4.305 4.124 4.751 . 0 0 "[ . 1 . 2]" 1
127 1 8 LYS HA 1 8 LYS QG . . 3.840 2.655 2.192 3.121 . 0 0 "[ . 1 . 2]" 1
128 1 8 LYS HA 1 11 LYS H . . 3.770 3.598 3.341 3.665 . 0 0 "[ . 1 . 2]" 1
129 1 8 LYS HA 1 11 LYS HB2 . . 4.240 3.365 2.656 3.647 . 0 0 "[ . 1 . 2]" 1
130 1 8 LYS HA 1 11 LYS QD . . 4.340 3.299 1.940 4.340 0.000 10 0 "[ . 1 . 2]" 1
131 1 8 LYS HA 1 11 LYS QE . . 4.340 3.731 3.030 4.200 . 0 0 "[ . 1 . 2]" 1
132 1 8 LYS HA 1 11 LYS HG2 . . 4.290 3.872 3.178 4.291 0.001 5 0 "[ . 1 . 2]" 1
133 1 8 LYS HA 1 11 LYS QG . . 3.720 2.462 1.980 2.953 . 0 0 "[ . 1 . 2]" 1
134 1 8 LYS HA 1 11 LYS HG3 . . 4.290 2.493 2.000 3.008 . 0 0 "[ . 1 . 2]" 1
135 1 8 LYS QB 1 9 LYS H . . 3.980 2.901 2.788 2.967 . 0 0 "[ . 1 . 2]" 1
136 1 8 LYS QD 1 9 LYS H . . 5.340 4.503 4.240 4.705 . 0 0 "[ . 1 . 2]" 1
137 1 8 LYS QE 1 8 LYS QG . . 2.900 2.137 2.042 2.357 . 0 0 "[ . 1 . 2]" 1
138 1 9 LYS H 1 9 LYS QB . . 2.400 2.262 2.206 2.285 . 0 0 "[ . 1 . 2]" 1
139 1 9 LYS H 1 9 LYS QD . . 5.500 4.382 4.223 4.651 . 0 0 "[ . 1 . 2]" 1
140 1 9 LYS H 1 9 LYS QG . . 4.570 3.978 3.875 4.028 . 0 0 "[ . 1 . 2]" 1
141 1 9 LYS H 1 10 VAL H . . 3.680 2.432 2.378 2.556 . 0 0 "[ . 1 . 2]" 1
142 1 9 LYS H 1 11 LYS H . . 4.650 3.919 3.842 4.039 . 0 0 "[ . 1 . 2]" 1
143 1 9 LYS HA 1 9 LYS QB . . 2.770 2.421 2.346 2.487 . 0 0 "[ . 1 . 2]" 1
144 1 9 LYS HA 1 9 LYS QD . . 3.640 3.494 3.274 3.736 0.096 20 0 "[ . 1 . 2]" 1
145 1 9 LYS HA 1 9 LYS QE . . 4.850 4.716 4.596 4.859 0.009 20 0 "[ . 1 . 2]" 1
146 1 9 LYS HA 1 9 LYS QG . . 2.360 2.249 2.121 2.407 0.047 20 0 "[ . 1 . 2]" 1
147 1 9 LYS HA 1 11 LYS H . . 4.820 4.076 3.973 4.267 . 0 0 "[ . 1 . 2]" 1
148 1 9 LYS QB 1 10 VAL H . . 3.000 2.680 2.624 2.829 . 0 0 "[ . 1 . 2]" 1
149 1 9 LYS QB 1 10 VAL MG2 . . 4.170 3.077 2.904 3.160 . 0 0 "[ . 1 . 2]" 1
150 1 9 LYS QE 1 9 LYS QG . . 3.390 2.081 1.969 2.348 . 0 0 "[ . 1 . 2]" 1
151 1 10 VAL H 1 10 VAL HB . . 3.660 2.692 2.644 2.763 . 0 0 "[ . 1 . 2]" 1
152 1 10 VAL H 1 10 VAL MG1 . . 3.790 3.760 3.757 3.773 . 0 0 "[ . 1 . 2]" 1
153 1 10 VAL H 1 10 VAL MG2 . . 3.330 2.115 2.093 2.191 . 0 0 "[ . 1 . 2]" 1
154 1 10 VAL H 1 11 LYS H . . 3.100 2.569 2.400 2.612 . 0 0 "[ . 1 . 2]" 1
155 1 10 VAL HA 1 10 VAL MG1 . . 2.880 2.213 2.179 2.291 . 0 0 "[ . 1 . 2]" 1
156 1 10 VAL HA 1 10 VAL MG2 . . 3.430 2.425 2.407 2.512 . 0 0 "[ . 1 . 2]" 1
157 1 10 VAL HA 1 13 SER QB . . 2.860 2.748 2.572 2.862 0.002 18 0 "[ . 1 . 2]" 1
158 1 10 VAL HA 1 14 VAL MG2 . . 3.850 3.519 3.189 3.856 0.006 8 0 "[ . 1 . 2]" 1
159 1 10 VAL HB 1 11 LYS H . . 3.010 2.883 2.808 2.940 . 0 0 "[ . 1 . 2]" 1
160 1 10 VAL HB 1 14 VAL MG2 . . 3.660 3.612 3.033 3.685 0.025 2 0 "[ . 1 . 2]" 1
161 1 10 VAL MG1 1 11 LYS H . . 5.450 3.886 3.821 3.996 . 0 0 "[ . 1 . 2]" 1
162 1 10 VAL MG1 1 11 LYS HA . . 4.710 4.031 3.924 4.266 . 0 0 "[ . 1 . 2]" 1
163 1 10 VAL MG1 1 13 SER QB . . 3.630 3.269 2.821 3.631 0.001 2 0 "[ . 1 . 2]" 1
164 1 10 VAL MG1 1 14 VAL HB . . 4.760 3.210 3.159 3.394 . 0 0 "[ . 1 . 2]" 1
165 1 10 VAL MG1 1 14 VAL MG2 . . 3.420 1.698 1.691 1.741 . 0 0 "[ . 1 . 2]" 1
166 1 10 VAL MG2 1 11 LYS H . . 3.990 3.757 3.646 3.795 . 0 0 "[ . 1 . 2]" 1
167 1 10 VAL MG2 1 14 VAL HB . . 5.500 5.568 5.563 5.577 0.077 2 0 "[ . 1 . 2]" 1
168 1 10 VAL MG2 1 14 VAL MG2 . . 4.090 3.924 3.856 3.938 . 0 0 "[ . 1 . 2]" 1
169 1 11 LYS H 1 11 LYS HB2 . . 2.740 2.530 2.384 2.613 . 0 0 "[ . 1 . 2]" 1
170 1 11 LYS H 1 11 LYS HB3 . . 3.610 3.588 3.576 3.593 . 0 0 "[ . 1 . 2]" 1
171 1 11 LYS H 1 11 LYS QD . . 4.320 3.868 3.395 4.244 . 0 0 "[ . 1 . 2]" 1
172 1 11 LYS H 1 11 LYS QG . . 3.360 2.216 1.982 2.514 . 0 0 "[ . 1 . 2]" 1
173 1 11 LYS H 1 12 LYS H . . 3.830 2.661 2.607 2.777 . 0 0 "[ . 1 . 2]" 1
174 1 11 LYS HA 1 11 LYS HB3 . . 2.820 2.470 2.423 2.576 . 0 0 "[ . 1 . 2]" 1
175 1 11 LYS HA 1 11 LYS QE . . 4.840 4.248 3.962 4.502 . 0 0 "[ . 1 . 2]" 1
176 1 11 LYS HA 1 11 LYS HG2 . . 3.970 2.581 2.380 2.785 . 0 0 "[ . 1 . 2]" 1
177 1 11 LYS HA 1 11 LYS QG . . 3.480 2.479 2.350 2.563 . 0 0 "[ . 1 . 2]" 1
178 1 11 LYS HA 1 11 LYS HG3 . . 3.970 3.399 2.891 3.775 . 0 0 "[ . 1 . 2]" 1
179 1 11 LYS HA 1 14 VAL HB . . 3.070 2.972 2.766 3.073 0.003 16 0 "[ . 1 . 2]" 1
180 1 11 LYS HA 1 14 VAL MG1 . . 4.210 4.086 3.908 4.200 . 0 0 "[ . 1 . 2]" 1
181 1 11 LYS HA 1 14 VAL MG2 . . 4.160 3.984 3.744 4.072 . 0 0 "[ . 1 . 2]" 1
182 1 11 LYS HB2 1 11 LYS QE . . 3.000 2.853 2.611 3.001 0.001 18 0 "[ . 1 . 2]" 1
183 1 11 LYS HB2 1 12 LYS H . . 3.550 2.848 2.834 2.916 . 0 0 "[ . 1 . 2]" 1
184 1 11 LYS HB3 1 11 LYS QE . . 2.690 2.310 2.031 2.633 . 0 0 "[ . 1 . 2]" 1
185 1 11 LYS QE 1 11 LYS HG2 . . 3.330 2.907 2.251 3.333 0.003 18 0 "[ . 1 . 2]" 1
186 1 11 LYS QE 1 11 LYS QG . . 2.480 2.255 2.154 2.345 . 0 0 "[ . 1 . 2]" 1
187 1 11 LYS QE 1 11 LYS HG3 . . 3.330 2.680 2.185 3.295 . 0 0 "[ . 1 . 2]" 1
188 1 11 LYS QG 1 12 LYS H . . 4.450 4.093 3.975 4.288 . 0 0 "[ . 1 . 2]" 1
189 1 11 LYS HG2 1 12 LYS H . . 5.270 4.767 4.400 5.164 . 0 0 "[ . 1 . 2]" 1
190 1 11 LYS HG3 1 12 LYS H . . 5.270 4.514 4.206 4.967 . 0 0 "[ . 1 . 2]" 1
191 1 12 LYS H 1 12 LYS QB . . 2.400 2.234 2.091 2.365 . 0 0 "[ . 1 . 2]" 1
192 1 12 LYS H 1 12 LYS HG2 . . 3.750 3.114 2.555 3.715 . 0 0 "[ . 1 . 2]" 1
193 1 12 LYS H 1 12 LYS HG3 . . 3.750 3.392 2.681 3.751 0.001 10 0 "[ . 1 . 2]" 1
194 1 12 LYS HA 1 12 LYS QB . . 2.690 2.456 2.395 2.522 . 0 0 "[ . 1 . 2]" 1
195 1 12 LYS HA 1 12 LYS QE . . 5.500 3.663 2.161 4.736 . 0 0 "[ . 1 . 2]" 1
196 1 12 LYS HA 1 12 LYS QG . . 2.850 2.309 2.037 2.634 . 0 0 "[ . 1 . 2]" 1
197 1 12 LYS HA 1 15 LYS H . . 5.500 3.758 3.695 3.850 . 0 0 "[ . 1 . 2]" 1
198 1 12 LYS HA 1 15 LYS QB . . 2.700 2.567 2.468 2.706 0.006 8 0 "[ . 1 . 2]" 1
199 1 12 LYS HA 1 15 LYS QE . . 4.340 4.146 3.844 4.335 . 0 0 "[ . 1 . 2]" 1
200 1 12 LYS QB 1 13 SER H . . 5.500 2.456 2.369 2.548 . 0 0 "[ . 1 . 2]" 1
201 1 12 LYS QG 1 13 SER H . . 4.760 4.172 4.020 4.322 . 0 0 "[ . 1 . 2]" 1
202 1 12 LYS HG2 1 13 SER H . . 5.500 4.679 4.421 4.833 . 0 0 "[ . 1 . 2]" 1
203 1 12 LYS HG3 1 13 SER H . . 5.500 4.698 4.387 4.874 . 0 0 "[ . 1 . 2]" 1
204 1 13 SER H 1 13 SER HB2 . . 4.150 2.379 2.074 3.011 . 0 0 "[ . 1 . 2]" 1
205 1 13 SER H 1 13 SER QB . . 3.360 2.197 2.052 2.407 . 0 0 "[ . 1 . 2]" 1
206 1 13 SER H 1 13 SER HB3 . . 4.150 3.175 2.170 3.589 . 0 0 "[ . 1 . 2]" 1
207 1 13 SER H 1 14 VAL H . . 3.980 2.772 2.729 2.829 . 0 0 "[ . 1 . 2]" 1
208 1 13 SER HA 1 16 LYS QB . . 3.910 3.671 3.549 3.825 . 0 0 "[ . 1 . 2]" 1
209 1 13 SER HA 1 16 LYS QD . . 5.500 4.365 2.787 5.369 . 0 0 "[ . 1 . 2]" 1
210 1 13 SER HA 1 16 LYS QE . . 5.390 3.880 2.287 5.280 . 0 0 "[ . 1 . 2]" 1
211 1 13 SER HA 1 16 LYS QG . . 5.010 3.870 3.314 4.405 . 0 0 "[ . 1 . 2]" 1
212 1 13 SER QB 1 14 VAL H . . 2.690 2.407 2.272 2.565 . 0 0 "[ . 1 . 2]" 1
213 1 13 SER QB 1 14 VAL MG2 . . 4.490 3.194 3.044 3.529 . 0 0 "[ . 1 . 2]" 1
214 1 13 SER HB2 1 14 VAL MG2 . . 5.140 3.896 3.228 4.886 . 0 0 "[ . 1 . 2]" 1
215 1 13 SER HB3 1 14 VAL MG2 . . 5.140 3.569 3.143 4.023 . 0 0 "[ . 1 . 2]" 1
216 1 14 VAL H 1 14 VAL HB . . 3.440 2.453 2.435 2.491 . 0 0 "[ . 1 . 2]" 1
217 1 14 VAL H 1 14 VAL MG1 . . 4.160 3.750 3.746 3.759 . 0 0 "[ . 1 . 2]" 1
218 1 14 VAL H 1 14 VAL MG2 . . 3.260 2.213 2.153 2.249 . 0 0 "[ . 1 . 2]" 1
219 1 14 VAL H 1 15 LYS H . . 3.670 2.717 2.690 2.758 . 0 0 "[ . 1 . 2]" 1
220 1 14 VAL HA 1 14 VAL MG1 . . 3.350 2.459 2.445 2.466 . 0 0 "[ . 1 . 2]" 1
221 1 14 VAL HA 1 14 VAL MG2 . . 3.220 2.351 2.307 2.356 . 0 0 "[ . 1 . 2]" 1
222 1 14 VAL HA 1 17 ARG H . . 3.580 3.155 2.998 3.321 . 0 0 "[ . 1 . 2]" 1
223 1 14 VAL HA 1 17 ARG QB . . 3.610 2.646 2.172 3.149 . 0 0 "[ . 1 . 2]" 1
224 1 14 VAL HA 1 17 ARG HD2 . . 4.960 4.800 4.511 4.929 . 0 0 "[ . 1 . 2]" 1
225 1 14 VAL HA 1 17 ARG HD3 . . 4.960 3.895 2.772 4.946 . 0 0 "[ . 1 . 2]" 1
226 1 14 VAL HA 1 17 ARG QG . . 4.050 3.148 2.073 4.047 . 0 0 "[ . 1 . 2]" 1
227 1 14 VAL HB 1 15 LYS H . . 3.770 2.851 2.796 2.869 . 0 0 "[ . 1 . 2]" 1
228 1 14 VAL MG1 1 15 LYS H . . 3.400 3.420 3.405 3.425 0.025 5 0 "[ . 1 . 2]" 1
229 1 14 VAL MG1 1 15 LYS HA . . 3.870 3.342 3.335 3.357 . 0 0 "[ . 1 . 2]" 1
230 1 14 VAL MG2 1 15 LYS H . . 4.030 4.011 3.982 4.025 . 0 0 "[ . 1 . 2]" 1
231 1 14 VAL MG2 1 17 ARG QB . . 4.330 3.897 3.623 4.265 . 0 0 "[ . 1 . 2]" 1
232 1 15 LYS H 1 15 LYS QB . . 2.400 2.074 2.069 2.086 . 0 0 "[ . 1 . 2]" 1
233 1 15 LYS H 1 15 LYS QD . . 4.050 4.027 3.909 4.051 0.001 15 0 "[ . 1 . 2]" 1
234 1 15 LYS H 1 15 LYS HG2 . . 4.230 4.225 4.214 4.231 0.001 15 0 "[ . 1 . 2]" 1
235 1 15 LYS H 1 15 LYS QG . . 3.540 3.154 3.106 3.174 . 0 0 "[ . 1 . 2]" 1
236 1 15 LYS H 1 15 LYS HG3 . . 4.230 3.256 3.196 3.280 . 0 0 "[ . 1 . 2]" 1
237 1 15 LYS H 1 16 LYS H . . 3.650 2.823 2.776 2.882 . 0 0 "[ . 1 . 2]" 1
238 1 15 LYS HA 1 15 LYS QB . . 2.550 2.535 2.532 2.536 . 0 0 "[ . 1 . 2]" 1
239 1 15 LYS HA 1 15 LYS QE . . 4.930 4.281 4.059 4.612 . 0 0 "[ . 1 . 2]" 1
240 1 15 LYS HA 1 15 LYS HG2 . . 3.380 2.481 2.469 2.542 . 0 0 "[ . 1 . 2]" 1
241 1 15 LYS HA 1 15 LYS QG . . 2.600 2.233 2.230 2.238 . 0 0 "[ . 1 . 2]" 1
242 1 15 LYS HA 1 15 LYS HG3 . . 3.380 2.534 2.484 2.542 . 0 0 "[ . 1 . 2]" 1
243 1 15 LYS HA 1 18 LEU H . . 4.850 3.731 3.513 3.916 . 0 0 "[ . 1 . 2]" 1
244 1 15 LYS HA 1 18 LEU MD1 . . 3.740 2.819 2.040 3.687 . 0 0 "[ . 1 . 2]" 1
245 1 15 LYS QB 1 15 LYS QE . . 4.140 2.983 2.067 3.623 . 0 0 "[ . 1 . 2]" 1
246 1 15 LYS QD 1 15 LYS HE2 . . 2.550 2.309 2.140 2.518 . 0 0 "[ . 1 . 2]" 1
247 1 15 LYS QD 1 15 LYS QE . . 2.200 2.044 2.018 2.084 . 0 0 "[ . 1 . 2]" 1
248 1 15 LYS QD 1 15 LYS HE3 . . 2.550 2.353 2.142 2.527 . 0 0 "[ . 1 . 2]" 1
249 1 15 LYS QE 1 15 LYS QG . . 2.250 2.129 2.054 2.249 . 0 0 "[ . 1 . 2]" 1
250 1 16 LYS H 1 16 LYS QB . . 2.400 2.266 2.138 2.396 . 0 0 "[ . 1 . 2]" 1
251 1 16 LYS H 1 16 LYS HG2 . . 4.050 3.629 3.005 4.018 . 0 0 "[ . 1 . 2]" 1
252 1 16 LYS H 1 16 LYS QG . . 3.530 2.645 2.393 3.001 . 0 0 "[ . 1 . 2]" 1
253 1 16 LYS H 1 16 LYS HG3 . . 4.050 2.737 2.450 3.138 . 0 0 "[ . 1 . 2]" 1
254 1 16 LYS HA 1 16 LYS QD . . 4.060 3.814 3.358 4.057 . 0 0 "[ . 1 . 2]" 1
255 1 16 LYS HA 1 16 LYS QE . . 4.980 4.586 4.245 4.887 . 0 0 "[ . 1 . 2]" 1
256 1 16 LYS HA 1 16 LYS QG . . 2.580 2.273 2.120 2.392 . 0 0 "[ . 1 . 2]" 1
257 1 17 ARG H 1 17 ARG QB . . 2.550 2.276 2.041 2.550 . 0 0 "[ . 1 . 2]" 1
258 1 17 ARG H 1 18 LEU H . . 3.740 2.767 2.662 2.952 . 0 0 "[ . 1 . 2]" 1
259 1 17 ARG HA 1 17 ARG QB . . 2.550 2.440 2.318 2.538 . 0 0 "[ . 1 . 2]" 1
260 1 17 ARG HA 1 17 ARG HD2 . . 3.480 2.895 2.149 3.446 . 0 0 "[ . 1 . 2]" 1
261 1 17 ARG HA 1 17 ARG QD . . 2.860 2.377 2.013 2.785 . 0 0 "[ . 1 . 2]" 1
262 1 17 ARG HA 1 17 ARG HD3 . . 3.480 2.799 2.026 3.348 . 0 0 "[ . 1 . 2]" 1
263 1 17 ARG HA 1 17 ARG QG . . 3.520 2.576 2.187 3.005 . 0 0 "[ . 1 . 2]" 1
264 1 17 ARG QB 1 17 ARG HD2 . . 3.340 2.781 2.066 3.329 . 0 0 "[ . 1 . 2]" 1
265 1 17 ARG QB 1 17 ARG QD . . 2.590 2.193 1.984 2.351 . 0 0 "[ . 1 . 2]" 1
266 1 17 ARG QB 1 17 ARG HD3 . . 3.340 2.499 2.011 3.166 . 0 0 "[ . 1 . 2]" 1
267 1 17 ARG HE 1 17 ARG QG . . 2.400 2.192 2.066 2.291 . 0 0 "[ . 1 . 2]" 1
268 1 17 ARG QG 1 18 LEU H . . 5.500 4.084 3.712 4.518 . 0 0 "[ . 1 . 2]" 1
269 1 18 LEU H 1 18 LEU HB2 . . 2.400 2.270 2.223 2.308 . 0 0 "[ . 1 . 2]" 1
270 1 18 LEU H 1 18 LEU HB3 . . 3.960 3.539 3.520 3.552 . 0 0 "[ . 1 . 2]" 1
271 1 18 LEU H 1 18 LEU MD1 . . 2.980 2.978 2.968 2.981 0.001 20 0 "[ . 1 . 2]" 1
272 1 18 LEU H 1 19 LYS H . . 3.270 2.626 2.483 2.708 . 0 0 "[ . 1 . 2]" 1
273 1 18 LEU HA 1 18 LEU MD2 . . 2.830 2.637 2.607 2.699 . 0 0 "[ . 1 . 2]" 1
274 1 18 LEU HA 1 18 LEU HG . . 2.910 2.476 2.425 2.519 . 0 0 "[ . 1 . 2]" 1
275 1 18 LEU HA 1 21 ILE H . . 3.950 2.962 2.921 3.006 . 0 0 "[ . 1 . 2]" 1
276 1 18 LEU HA 1 21 ILE HB . . 4.700 2.794 2.687 2.887 . 0 0 "[ . 1 . 2]" 1
277 1 18 LEU HA 1 21 ILE MD . . 3.640 2.325 2.053 2.500 . 0 0 "[ . 1 . 2]" 1
278 1 18 LEU HA 1 21 ILE QG . . 4.080 2.823 2.664 2.943 . 0 0 "[ . 1 . 2]" 1
279 1 18 LEU HA 1 21 ILE MG . . 4.400 4.195 4.119 4.282 . 0 0 "[ . 1 . 2]" 1
280 1 18 LEU HA 1 22 PHE QD . . 4.570 3.880 3.701 3.966 . 0 0 "[ . 1 . 2]" 1
281 1 18 LEU HB2 1 18 LEU MD1 . . 3.080 2.094 2.045 2.131 . 0 0 "[ . 1 . 2]" 1
282 1 18 LEU HB2 1 21 ILE MD . . 5.130 4.586 4.432 4.708 . 0 0 "[ . 1 . 2]" 1
283 1 18 LEU HB2 1 22 PHE QD . . 3.780 3.741 3.583 3.781 0.001 18 0 "[ . 1 . 2]" 1
284 1 18 LEU HB2 1 22 PHE QE . . 3.780 3.769 3.710 3.781 0.001 20 0 "[ . 1 . 2]" 1
285 1 18 LEU HB3 1 18 LEU MD2 . . 3.120 2.143 2.129 2.161 . 0 0 "[ . 1 . 2]" 1
286 1 18 LEU HB3 1 19 LYS H . . 5.500 3.709 3.679 3.743 . 0 0 "[ . 1 . 2]" 1
287 1 18 LEU HB3 1 22 PHE H . . 5.500 4.507 4.396 4.552 . 0 0 "[ . 1 . 2]" 1
288 1 18 LEU HB3 1 22 PHE QD . . 4.180 2.266 2.085 2.313 . 0 0 "[ . 1 . 2]" 1
289 1 18 LEU HB3 1 22 PHE QE . . 2.790 2.268 2.204 2.318 . 0 0 "[ . 1 . 2]" 1
290 1 18 LEU HB3 1 22 PHE HZ . . 5.500 4.719 4.654 4.768 . 0 0 "[ . 1 . 2]" 1
291 1 18 LEU MD1 1 19 LYS H . . 5.210 4.553 4.505 4.591 . 0 0 "[ . 1 . 2]" 1
292 1 18 LEU MD2 1 21 ILE HA . . 5.500 5.499 5.493 5.501 0.001 7 0 "[ . 1 . 2]" 1
293 1 18 LEU MD2 1 21 ILE HB . . 4.710 2.828 2.820 2.837 . 0 0 "[ . 1 . 2]" 1
294 1 18 LEU MD2 1 21 ILE MG . . 4.470 3.293 3.255 3.325 . 0 0 "[ . 1 . 2]" 1
295 1 18 LEU MD2 1 22 PHE H . . 5.500 4.785 4.728 4.838 . 0 0 "[ . 1 . 2]" 1
296 1 18 LEU MD2 1 22 PHE QD . . 3.720 3.247 3.099 3.310 . 0 0 "[ . 1 . 2]" 1
297 1 18 LEU MD2 1 22 PHE QE . . 3.550 1.918 1.899 1.984 . 0 0 "[ . 1 . 2]" 1
298 1 18 LEU MD2 1 22 PHE HZ . . 4.400 3.300 3.232 3.441 . 0 0 "[ . 1 . 2]" 1
299 1 18 LEU HG 1 21 ILE MD . . 4.100 3.000 2.847 3.105 . 0 0 "[ . 1 . 2]" 1
300 1 18 LEU HG 1 21 ILE MG . . 5.250 5.201 5.136 5.247 . 0 0 "[ . 1 . 2]" 1
301 1 18 LEU HG 1 22 PHE QE . . 4.560 4.306 4.272 4.336 . 0 0 "[ . 1 . 2]" 1
302 1 19 LYS H 1 19 LYS HB2 . . 2.820 2.358 2.309 2.505 . 0 0 "[ . 1 . 2]" 1
303 1 19 LYS H 1 20 LYS H . . 3.790 2.760 2.750 2.776 . 0 0 "[ . 1 . 2]" 1
304 1 19 LYS H 1 21 ILE MD . . 5.500 5.268 5.141 5.407 . 0 0 "[ . 1 . 2]" 1
305 1 19 LYS HA 1 19 LYS HB2 . . 2.550 2.522 2.441 2.551 0.001 12 0 "[ . 1 . 2]" 1
306 1 19 LYS HA 1 19 LYS QE . . 5.500 4.399 3.418 4.975 . 0 0 "[ . 1 . 2]" 1
307 1 19 LYS HA 1 19 LYS QG . . 2.820 2.348 2.243 2.489 . 0 0 "[ . 1 . 2]" 1
308 1 19 LYS HA 1 22 PHE HB2 . . 3.060 3.039 2.947 3.061 0.001 7 0 "[ . 1 . 2]" 1
309 1 19 LYS HA 1 22 PHE HB3 . . 4.820 4.647 4.530 4.690 . 0 0 "[ . 1 . 2]" 1
310 1 19 LYS HA 1 22 PHE QD . . 4.930 3.477 3.395 3.653 . 0 0 "[ . 1 . 2]" 1
311 1 20 LYS H 1 20 LYS QB . . 3.120 2.253 2.091 2.407 . 0 0 "[ . 1 . 2]" 1
312 1 20 LYS H 1 20 LYS HG2 . . 4.180 3.337 2.643 4.179 . 0 0 "[ . 1 . 2]" 1
313 1 20 LYS H 1 20 LYS QG . . 3.350 2.935 2.523 3.312 . 0 0 "[ . 1 . 2]" 1
314 1 20 LYS H 1 20 LYS HG3 . . 4.180 3.416 2.890 4.084 . 0 0 "[ . 1 . 2]" 1
315 1 20 LYS H 1 21 ILE H . . 3.010 2.411 2.364 2.458 . 0 0 "[ . 1 . 2]" 1
316 1 20 LYS HA 1 20 LYS QB . . 2.550 2.448 2.375 2.529 . 0 0 "[ . 1 . 2]" 1
317 1 20 LYS HA 1 20 LYS QD . . 3.580 3.086 2.271 3.580 0.000 11 0 "[ . 1 . 2]" 1
318 1 20 LYS HA 1 20 LYS QE . . 4.990 4.122 2.124 4.943 . 0 0 "[ . 1 . 2]" 1
319 1 20 LYS HA 1 20 LYS QG . . 2.650 2.308 2.025 2.587 . 0 0 "[ . 1 . 2]" 1
320 1 20 LYS HA 1 23 LYS H . . 5.150 4.260 3.962 4.482 . 0 0 "[ . 1 . 2]" 1
321 1 20 LYS HA 1 23 LYS QD . . 5.500 3.879 2.009 5.390 . 0 0 "[ . 1 . 2]" 1
322 1 20 LYS QB 1 21 ILE H . . 2.850 2.783 2.724 2.851 0.001 20 0 "[ . 1 . 2]" 1
323 1 20 LYS QB 1 21 ILE MD . . 5.450 4.429 4.345 4.547 . 0 0 "[ . 1 . 2]" 1
324 1 20 LYS QB 1 21 ILE MG . . 5.500 5.098 5.075 5.118 . 0 0 "[ . 1 . 2]" 1
325 1 21 ILE H 1 21 ILE HB . . 3.500 2.530 2.516 2.550 . 0 0 "[ . 1 . 2]" 1
326 1 21 ILE H 1 21 ILE MD . . 3.990 3.498 3.445 3.585 . 0 0 "[ . 1 . 2]" 1
327 1 21 ILE H 1 21 ILE HG12 . . 3.750 3.509 3.411 3.582 . 0 0 "[ . 1 . 2]" 1
328 1 21 ILE H 1 21 ILE HG13 . . 3.750 2.153 2.108 2.187 . 0 0 "[ . 1 . 2]" 1
329 1 21 ILE H 1 21 ILE MG . . 3.940 3.771 3.768 3.774 . 0 0 "[ . 1 . 2]" 1
330 1 21 ILE H 1 22 PHE H . . 3.760 2.478 2.457 2.504 . 0 0 "[ . 1 . 2]" 1
331 1 21 ILE HA 1 21 ILE MD . . 3.930 3.868 3.846 3.881 . 0 0 "[ . 1 . 2]" 1
332 1 21 ILE HA 1 21 ILE HG12 . . 3.870 2.620 2.567 2.654 . 0 0 "[ . 1 . 2]" 1
333 1 21 ILE HA 1 21 ILE QG . . 3.370 2.449 2.425 2.461 . 0 0 "[ . 1 . 2]" 1
334 1 21 ILE HA 1 21 ILE HG13 . . 3.870 2.945 2.882 3.040 . 0 0 "[ . 1 . 2]" 1
335 1 21 ILE HA 1 21 ILE MG . . 3.500 2.310 2.272 2.379 . 0 0 "[ . 1 . 2]" 1
336 1 21 ILE HA 1 22 PHE QD . . 5.500 5.498 5.489 5.501 0.001 17 0 "[ . 1 . 2]" 1
337 1 21 ILE HB 1 21 ILE MD . . 3.360 2.302 2.214 2.399 . 0 0 "[ . 1 . 2]" 1
338 1 21 ILE HB 1 22 PHE H . . 3.890 2.975 2.914 2.998 . 0 0 "[ . 1 . 2]" 1
339 1 21 ILE HB 1 22 PHE QD . . 4.310 3.467 3.415 3.508 . 0 0 "[ . 1 . 2]" 1
340 1 21 ILE MD 1 21 ILE MG . . 3.270 2.094 1.928 2.227 . 0 0 "[ . 1 . 2]" 1
341 1 21 ILE MD 1 22 PHE H . . 5.500 4.747 4.702 4.801 . 0 0 "[ . 1 . 2]" 1
342 1 21 ILE MD 1 22 PHE QD . . 4.730 4.648 4.551 4.706 . 0 0 "[ . 1 . 2]" 1
343 1 21 ILE QG 1 21 ILE MG . . 3.230 2.282 2.228 2.334 . 0 0 "[ . 1 . 2]" 1
344 1 21 ILE HG12 1 21 ILE MG . . 3.730 2.338 2.276 2.398 . 0 0 "[ . 1 . 2]" 1
345 1 21 ILE HG13 1 21 ILE MG . . 3.730 3.190 3.181 3.201 . 0 0 "[ . 1 . 2]" 1
346 1 21 ILE MG 1 22 PHE H . . 4.260 3.760 3.687 3.816 . 0 0 "[ . 1 . 2]" 1
347 1 21 ILE MG 1 22 PHE HA . . 4.760 3.745 3.628 3.851 . 0 0 "[ . 1 . 2]" 1
348 1 21 ILE MG 1 22 PHE QD . . 4.140 4.039 3.982 4.096 . 0 0 "[ . 1 . 2]" 1
349 1 21 ILE MG 1 22 PHE QE . . 4.550 4.135 4.049 4.280 . 0 0 "[ . 1 . 2]" 1
350 1 21 ILE MG 1 22 PHE HZ . . 5.050 4.744 4.594 5.005 . 0 0 "[ . 1 . 2]" 1
351 1 22 PHE H 1 22 PHE HB2 . . 2.400 2.377 2.316 2.401 0.001 20 0 "[ . 1 . 2]" 1
352 1 22 PHE H 1 22 PHE QD . . 4.110 2.989 2.911 3.044 . 0 0 "[ . 1 . 2]" 1
353 1 22 PHE HA 1 22 PHE QD . . 3.840 2.644 2.601 2.727 . 0 0 "[ . 1 . 2]" 1
354 1 22 PHE HA 1 22 PHE QE . . 5.100 4.465 4.457 4.481 . 0 0 "[ . 1 . 2]" 1
355 1 23 LYS H 1 23 LYS QB . . 2.350 2.202 2.099 2.257 . 0 0 "[ . 1 . 2]" 1
356 1 23 LYS H 1 23 LYS QD . . 5.500 4.471 3.995 4.819 . 0 0 "[ . 1 . 2]" 1
357 1 23 LYS H 1 23 LYS QG . . 3.930 3.741 3.014 3.951 0.021 17 0 "[ . 1 . 2]" 1
358 1 23 LYS H 1 24 LYS H . . 3.650 2.409 2.166 2.687 . 0 0 "[ . 1 . 2]" 1
359 1 23 LYS HA 1 23 LYS QD . . 3.730 3.495 3.048 3.714 . 0 0 "[ . 1 . 2]" 1
360 1 23 LYS HA 1 23 LYS QG . . 2.440 2.130 2.013 2.450 0.010 17 0 "[ . 1 . 2]" 1
361 1 23 LYS QB 1 24 LYS H . . 3.670 3.046 2.691 3.684 0.014 10 0 "[ . 1 . 2]" 1
362 1 24 LYS H 1 24 LYS QB . . 2.510 2.247 2.097 2.540 0.030 15 0 "[ . 1 . 2]" 1
363 1 24 LYS H 1 24 LYS QD . . 5.500 3.941 2.647 4.920 . 0 0 "[ . 1 . 2]" 1
364 1 24 LYS H 1 24 LYS QG . . 3.930 2.993 2.174 3.767 . 0 0 "[ . 1 . 2]" 1
365 1 24 LYS HA 1 24 LYS QD . . 4.260 3.809 3.461 4.269 0.009 15 0 "[ . 1 . 2]" 1
366 1 24 LYS HA 1 25 PRO HD3 . . 3.880 2.341 2.308 2.350 . 0 0 "[ . 1 . 2]" 1
367 1 24 LYS HA 1 25 PRO QG . . 5.010 4.062 4.014 4.074 . 0 0 "[ . 1 . 2]" 1
368 1 24 LYS QB 1 25 PRO HD2 . . 3.880 2.075 1.953 2.225 . 0 0 "[ . 1 . 2]" 1
369 1 24 LYS HB2 1 24 LYS QE . . 2.400 2.374 2.306 2.403 0.003 14 0 "[ . 1 . 2]" 1
370 1 24 LYS HB2 1 25 PRO HD2 . . 4.520 3.292 1.970 3.647 . 0 0 "[ . 1 . 2]" 1
371 1 24 LYS HB3 1 24 LYS QE . . 2.400 2.372 2.314 2.405 0.005 15 0 "[ . 1 . 2]" 1
372 1 24 LYS HB3 1 25 PRO HD2 . . 4.520 2.335 2.030 3.196 . 0 0 "[ . 1 . 2]" 1
373 1 24 LYS QE 1 24 LYS QG . . 3.300 2.415 2.307 2.771 . 0 0 "[ . 1 . 2]" 1
374 1 24 LYS QG 1 25 PRO HD2 . . 4.530 2.676 2.065 4.031 . 0 0 "[ . 1 . 2]" 1
375 1 25 PRO HA 1 26 MET H . . 3.510 2.661 2.161 3.476 . 0 0 "[ . 1 . 2]" 1
376 1 25 PRO HA 1 26 MET QB . . 5.270 4.514 3.972 5.197 . 0 0 "[ . 1 . 2]" 1
377 1 25 PRO QB 1 26 MET H . . 4.060 3.467 2.881 3.875 . 0 0 "[ . 1 . 2]" 1
378 1 26 MET H 1 26 MET QB . . 3.450 2.175 2.041 2.442 . 0 0 "[ . 1 . 2]" 1
379 1 26 MET H 1 26 MET QG . . 3.950 3.437 2.579 3.923 . 0 0 "[ . 1 . 2]" 1
380 1 26 MET H 1 27 VAL H . . 4.010 2.836 2.206 4.009 . 0 0 "[ . 1 . 2]" 1
381 1 26 MET HA 1 26 MET QG . . 2.630 2.168 2.013 2.574 . 0 0 "[ . 1 . 2]" 1
382 1 26 MET QB 1 27 VAL H . . 4.340 2.516 2.032 4.002 . 0 0 "[ . 1 . 2]" 1
383 1 26 MET QG 1 27 VAL H . . 4.380 4.160 3.898 4.341 . 0 0 "[ . 1 . 2]" 1
384 1 27 VAL H 1 27 VAL HA . . 2.850 2.811 2.761 2.846 . 0 0 "[ . 1 . 2]" 1
385 1 27 VAL H 1 27 VAL HB . . 3.720 2.897 2.485 3.615 . 0 0 "[ . 1 . 2]" 1
386 1 27 VAL H 1 27 VAL QG . . 2.660 2.128 1.889 2.497 . 0 0 "[ . 1 . 2]" 1
387 1 27 VAL HA 1 27 VAL HB . . 2.990 2.705 2.425 3.019 0.029 5 0 "[ . 1 . 2]" 1
388 1 27 VAL HA 1 27 VAL QG . . 3.030 2.161 2.034 2.314 . 0 0 "[ . 1 . 2]" 1
389 1 27 VAL HA 1 28 ILE H . . 3.490 2.222 2.165 2.295 . 0 0 "[ . 1 . 2]" 1
390 1 27 VAL HA 1 28 ILE MD . . 5.380 4.191 3.014 4.905 . 0 0 "[ . 1 . 2]" 1
391 1 27 VAL HB 1 28 ILE H . . 4.140 3.780 2.660 4.131 . 0 0 "[ . 1 . 2]" 1
392 1 27 VAL QG 1 28 ILE H . . 3.350 2.374 1.929 3.348 . 0 0 "[ . 1 . 2]" 1
393 1 27 VAL QG 1 29 GLY H . . 5.440 4.407 4.004 4.698 . 0 0 "[ . 1 . 2]" 1
394 1 27 VAL MG1 1 28 ILE H . . 4.050 3.090 1.934 3.999 . 0 0 "[ . 1 . 2]" 1
395 1 27 VAL MG2 1 28 ILE H . . 4.050 3.257 2.023 4.034 . 0 0 "[ . 1 . 2]" 1
396 1 28 ILE H 1 28 ILE HB . . 2.700 2.649 2.533 2.700 . 0 0 "[ . 1 . 2]" 1
397 1 28 ILE H 1 28 ILE QG . . 3.400 2.730 2.345 3.183 . 0 0 "[ . 1 . 2]" 1
398 1 28 ILE H 1 28 ILE MG . . 4.550 3.852 3.798 3.877 . 0 0 "[ . 1 . 2]" 1
399 1 28 ILE H 1 29 GLY H . . 4.530 4.462 4.364 4.529 . 0 0 "[ . 1 . 2]" 1
400 1 28 ILE HA 1 28 ILE MD . . 4.070 3.191 2.026 3.876 . 0 0 "[ . 1 . 2]" 1
401 1 28 ILE HA 1 28 ILE HG12 . . 3.890 2.960 2.566 3.375 . 0 0 "[ . 1 . 2]" 1
402 1 28 ILE HA 1 28 ILE QG . . 3.060 2.607 2.315 3.043 . 0 0 "[ . 1 . 2]" 1
403 1 28 ILE HA 1 28 ILE HG13 . . 3.890 3.100 2.358 3.774 . 0 0 "[ . 1 . 2]" 1
404 1 28 ILE HA 1 28 ILE MG . . 2.560 2.301 2.234 2.366 . 0 0 "[ . 1 . 2]" 1
405 1 28 ILE HA 1 29 GLY H . . 3.420 2.208 2.147 2.256 . 0 0 "[ . 1 . 2]" 1
406 1 28 ILE HB 1 29 GLY H . . 4.310 3.980 3.813 4.186 . 0 0 "[ . 1 . 2]" 1
407 1 28 ILE QG 1 28 ILE MG . . 2.340 2.212 1.960 2.329 . 0 0 "[ . 1 . 2]" 1
408 1 28 ILE HG12 1 29 GLY H . . 5.260 4.690 4.247 5.123 . 0 0 "[ . 1 . 2]" 1
409 1 28 ILE HG13 1 29 GLY H . . 5.260 4.912 4.354 5.257 . 0 0 "[ . 1 . 2]" 1
410 1 28 ILE MG 1 29 GLY H . . 4.150 2.251 2.040 2.738 . 0 0 "[ . 1 . 2]" 1
411 1 28 ILE MG 1 29 GLY QA . . 4.170 3.043 2.900 3.171 . 0 0 "[ . 1 . 2]" 1
412 1 29 GLY H 1 30 VAL H . . 4.080 2.257 2.002 2.513 . 0 0 "[ . 1 . 2]" 1
413 1 29 GLY H 1 30 VAL QG . . 5.440 3.294 3.043 4.046 . 0 0 "[ . 1 . 2]" 1
414 1 29 GLY QA 1 30 VAL QG . . 4.170 3.303 3.101 3.477 . 0 0 "[ . 1 . 2]" 1
415 1 30 VAL H 1 30 VAL HB . . 3.890 3.853 3.770 3.889 . 0 0 "[ . 1 . 2]" 1
416 1 30 VAL H 1 30 VAL MG1 . . 3.340 3.247 3.103 3.327 . 0 0 "[ . 1 . 2]" 1
417 1 30 VAL H 1 30 VAL QG . . 2.820 2.133 1.962 2.264 . 0 0 "[ . 1 . 2]" 1
418 1 30 VAL H 1 30 VAL MG2 . . 3.340 2.164 1.984 2.308 . 0 0 "[ . 1 . 2]" 1
419 1 30 VAL H 1 31 THR H . . 4.170 4.128 3.941 4.168 . 0 0 "[ . 1 . 2]" 1
420 1 30 VAL HA 1 31 THR H . . 3.380 2.144 2.139 2.151 . 0 0 "[ . 1 . 2]" 1
421 1 30 VAL HB 1 31 THR H . . 3.800 3.404 3.282 3.652 . 0 0 "[ . 1 . 2]" 1
422 1 30 VAL QG 1 31 THR HA . . 4.930 4.110 3.909 4.460 . 0 0 "[ . 1 . 2]" 1
423 1 31 THR H 1 31 THR MG . . 4.620 2.845 2.061 3.459 . 0 0 "[ . 1 . 2]" 1
424 1 31 THR HA 1 31 THR MG . . 3.370 2.299 2.093 2.427 . 0 0 "[ . 1 . 2]" 1
425 1 31 THR HA 1 32 ILE H . . 2.400 2.232 2.222 2.243 . 0 0 "[ . 1 . 2]" 1
426 1 31 THR HB 1 32 ILE H . . 2.910 2.870 2.834 2.908 . 0 0 "[ . 1 . 2]" 1
427 1 31 THR MG 1 32 ILE H . . 4.160 3.791 3.473 3.949 . 0 0 "[ . 1 . 2]" 1
428 1 32 ILE H 1 32 ILE HB . . 2.550 2.491 2.419 2.546 . 0 0 "[ . 1 . 2]" 1
429 1 32 ILE H 1 32 ILE MD . . 5.500 4.184 3.953 4.394 . 0 0 "[ . 1 . 2]" 1
430 1 32 ILE H 1 32 ILE MG . . 2.500 2.191 2.059 2.343 . 0 0 "[ . 1 . 2]" 1
431 1 32 ILE HA 1 32 ILE MD . . 3.790 2.953 2.328 3.800 0.010 1 0 "[ . 1 . 2]" 1
432 1 32 ILE HA 1 32 ILE HG12 . . 3.890 3.433 2.964 3.726 . 0 0 "[ . 1 . 2]" 1
433 1 32 ILE HA 1 32 ILE HG13 . . 3.890 2.566 2.370 2.655 . 0 0 "[ . 1 . 2]" 1
434 1 32 ILE HA 1 33 PRO HD2 . . 3.460 2.091 2.077 2.099 . 0 0 "[ . 1 . 2]" 1
435 1 32 ILE HA 1 33 PRO HD3 . . 3.380 2.262 2.260 2.267 . 0 0 "[ . 1 . 2]" 1
436 1 32 ILE HB 1 32 ILE MD . . 2.790 2.286 2.121 2.434 . 0 0 "[ . 1 . 2]" 1
437 1 32 ILE HB 1 33 PRO HD2 . . 4.340 3.768 3.736 3.819 . 0 0 "[ . 1 . 2]" 1
438 1 32 ILE HB 1 34 PHE QD . . 4.830 4.625 4.219 4.898 0.068 19 0 "[ . 1 . 2]" 1
439 1 32 ILE QG 1 34 PHE H . . 4.840 3.074 1.920 4.452 . 0 0 "[ . 1 . 2]" 1
440 1 32 ILE QG 1 34 PHE QD . . 4.510 2.127 1.928 2.547 . 0 0 "[ . 1 . 2]" 1
441 1 32 ILE MG 1 33 PRO HD2 . . 4.050 3.979 3.902 4.036 . 0 0 "[ . 1 . 2]" 1
442 1 32 ILE MG 1 34 PHE H . . 4.320 3.786 3.324 4.156 . 0 0 "[ . 1 . 2]" 1
443 1 32 ILE MG 1 34 PHE QD . . 3.860 3.037 2.081 3.925 0.065 11 0 "[ . 1 . 2]" 1
444 1 33 PRO QB 1 34 PHE QD . . 5.340 4.976 3.874 5.391 0.051 16 0 "[ . 1 . 2]" 1
445 1 33 PRO HD2 1 34 PHE QD . . 5.500 4.190 2.610 4.859 . 0 0 "[ . 1 . 2]" 1
446 1 34 PHE H 1 34 PHE QB . . 3.580 2.692 2.264 3.074 . 0 0 "[ . 1 . 2]" 1
447 1 34 PHE HA 1 34 PHE QD . . 4.300 2.638 2.251 3.644 . 0 0 "[ . 1 . 2]" 1
448 1 34 PHE HA 1 34 PHE QE . . 5.500 4.402 4.162 5.574 0.074 19 0 "[ . 1 . 2]" 1
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