NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
620108 |
5ucf   |
30223 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5ucf
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 410
_Distance_constraint_stats_list.Viol_count 62
_Distance_constraint_stats_list.Viol_total 2.954
_Distance_constraint_stats_list.Viol_max 0.072
_Distance_constraint_stats_list.Viol_rms 0.0015
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0001
_Distance_constraint_stats_list.Viol_average_violations_only 0.0048
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 MET 0.001 0.001 10 0 "[ . 1]"
1 2 THR 0.000 0.000 . 0 "[ . 1]"
1 3 PHE 0.000 0.000 . 0 "[ . 1]"
1 4 LYS 0.000 0.000 . 0 "[ . 1]"
1 5 ALA 0.000 0.000 . 0 "[ . 1]"
1 6 ILE 0.001 0.001 8 0 "[ . 1]"
1 7 ILE 0.000 0.000 . 0 "[ . 1]"
1 8 ASN 0.000 0.000 . 0 "[ . 1]"
1 9 GLY 0.000 0.000 . 0 "[ . 1]"
1 10 LYS 0.000 0.000 . 0 "[ . 1]"
1 11 THR 0.000 0.000 . 0 "[ . 1]"
1 12 LEU 0.002 0.002 10 0 "[ . 1]"
1 13 LYS 0.122 0.072 10 0 "[ . 1]"
1 14 GLY 0.072 0.072 10 0 "[ . 1]"
1 15 GLU 0.001 0.001 8 0 "[ . 1]"
1 16 THR 0.000 0.000 . 0 "[ . 1]"
1 17 THR 0.000 0.000 . 0 "[ . 1]"
1 18 THR 0.002 0.001 8 0 "[ . 1]"
1 19 GLU 0.005 0.005 8 0 "[ . 1]"
1 20 ALA 0.015 0.007 8 0 "[ . 1]"
1 21 VAL 0.016 0.016 8 0 "[ . 1]"
1 22 ASP 0.023 0.016 8 0 "[ . 1]"
1 23 ALA 0.000 0.000 . 0 "[ . 1]"
1 24 ALA 0.000 0.000 3 0 "[ . 1]"
1 25 THR 0.002 0.002 8 0 "[ . 1]"
1 26 ALA 0.000 0.000 8 0 "[ . 1]"
1 27 GLU 0.001 0.001 3 0 "[ . 1]"
1 28 LYS 0.036 0.021 9 0 "[ . 1]"
1 29 VAL 0.005 0.005 9 0 "[ . 1]"
1 30 PHE 0.000 0.000 . 0 "[ . 1]"
1 31 LYS 0.013 0.013 9 0 "[ . 1]"
1 32 GLN 0.005 0.005 9 0 "[ . 1]"
1 33 TYR 0.000 0.000 . 0 "[ . 1]"
1 34 PHE 0.000 0.000 . 0 "[ . 1]"
1 35 ASN 0.000 0.000 . 0 "[ . 1]"
1 36 ASP 0.000 0.000 . 0 "[ . 1]"
1 37 ASN 0.000 0.000 . 0 "[ . 1]"
1 38 GLY 0.000 0.000 . 0 "[ . 1]"
1 39 LEU 0.000 0.000 5 0 "[ . 1]"
1 40 ASP 0.000 0.000 . 0 "[ . 1]"
1 41 GLY 0.000 0.000 . 0 "[ . 1]"
1 42 GLU 0.001 0.001 5 0 "[ . 1]"
1 43 TRP 0.006 0.002 7 0 "[ . 1]"
1 44 THR 0.000 0.000 . 0 "[ . 1]"
1 45 TYR 0.000 0.000 . 0 "[ . 1]"
1 46 ASP 0.004 0.002 8 0 "[ . 1]"
1 47 ASP 0.010 0.002 9 0 "[ . 1]"
1 48 ALA 0.007 0.002 10 0 "[ . 1]"
1 49 THR 0.082 0.010 10 0 "[ . 1]"
1 50 LYS 0.002 0.002 8 0 "[ . 1]"
1 51 THR 0.007 0.001 3 0 "[ . 1]"
1 52 PHE 0.004 0.002 7 0 "[ . 1]"
1 53 THR 0.003 0.002 10 0 "[ . 1]"
1 54 VAL 0.003 0.001 7 0 "[ . 1]"
1 55 THR 0.000 0.000 . 0 "[ . 1]"
1 56 GLU 0.000 0.000 . 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 1 MET H1 1 1 MET QB . . 3.340 2.578 2.141 3.106 . 0 0 "[ . 1]" 1
2 1 1 MET H1 1 1 MET QG . . 4.090 3.274 2.681 4.042 . 0 0 "[ . 1]" 1
3 1 1 MET H1 1 19 GLU HA . . 4.880 4.697 4.477 4.860 . 0 0 "[ . 1]" 1
4 1 1 MET H1 1 20 ALA H . . 3.590 3.554 3.427 3.591 0.001 10 0 "[ . 1]" 1
5 1 1 MET HA 1 2 THR H . . 2.440 2.287 2.189 2.417 . 0 0 "[ . 1]" 1
6 1 1 MET QB 1 2 THR H . . 3.040 2.779 2.399 2.997 . 0 0 "[ . 1]" 1
7 1 1 MET QG 1 2 THR H . . 4.290 3.730 2.023 4.170 . 0 0 "[ . 1]" 1
8 1 2 THR H 1 2 THR HB . . 2.610 2.586 2.544 2.610 . 0 0 "[ . 1]" 1
9 1 2 THR H 1 2 THR MG . . 3.970 3.829 3.801 3.845 . 0 0 "[ . 1]" 1
10 1 2 THR HA 1 2 THR MG . . 3.070 2.324 2.272 2.399 . 0 0 "[ . 1]" 1
11 1 2 THR HA 1 19 GLU HA . . 3.310 2.836 2.180 3.212 . 0 0 "[ . 1]" 1
12 1 2 THR HA 1 19 GLU QG . . 4.680 3.818 2.467 4.679 . 0 0 "[ . 1]" 1
13 1 2 THR HB 1 3 PHE H . . 4.570 4.253 4.075 4.361 . 0 0 "[ . 1]" 1
14 1 2 THR MG 1 3 PHE H . . 3.460 2.697 2.261 3.031 . 0 0 "[ . 1]" 1
15 1 2 THR MG 1 3 PHE HA . . 4.550 3.703 3.558 3.930 . 0 0 "[ . 1]" 1
16 1 2 THR MG 1 19 GLU HA . . 4.530 4.139 3.474 4.521 . 0 0 "[ . 1]" 1
17 1 3 PHE H 1 3 PHE HB2 . . 4.160 2.614 2.459 2.749 . 0 0 "[ . 1]" 1
18 1 3 PHE H 1 3 PHE QB . . 3.430 2.566 2.423 2.690 . 0 0 "[ . 1]" 1
19 1 3 PHE H 1 3 PHE HB3 . . 4.160 3.742 3.650 3.813 . 0 0 "[ . 1]" 1
20 1 3 PHE H 1 4 LYS H . . 4.550 4.462 4.408 4.520 . 0 0 "[ . 1]" 1
21 1 3 PHE H 1 17 THR HB . . 5.500 4.976 4.799 5.256 . 0 0 "[ . 1]" 1
22 1 3 PHE H 1 18 THR H . . 3.700 3.644 3.561 3.686 . 0 0 "[ . 1]" 1
23 1 3 PHE H 1 18 THR MG . . 5.460 5.027 4.693 5.278 . 0 0 "[ . 1]" 1
24 1 3 PHE H 1 19 GLU H . . 5.500 4.896 4.588 5.166 . 0 0 "[ . 1]" 1
25 1 3 PHE HA 1 4 LYS H . . 2.790 2.429 2.324 2.483 . 0 0 "[ . 1]" 1
26 1 3 PHE HA 1 4 LYS QB . . 4.310 3.982 3.871 4.244 . 0 0 "[ . 1]" 1
27 1 3 PHE HA 1 18 THR H . . 5.300 4.974 4.877 5.010 . 0 0 "[ . 1]" 1
28 1 3 PHE QB 1 4 LYS H . . 3.610 2.361 2.230 2.632 . 0 0 "[ . 1]" 1
29 1 3 PHE QB 1 18 THR MG . . 5.160 4.068 3.433 4.845 . 0 0 "[ . 1]" 1
30 1 3 PHE HB2 1 4 LYS H . . 4.380 3.668 3.419 3.974 . 0 0 "[ . 1]" 1
31 1 3 PHE HB3 1 4 LYS H . . 4.380 2.390 2.256 2.671 . 0 0 "[ . 1]" 1
32 1 4 LYS H 1 4 LYS QB . . 3.150 2.580 2.441 2.996 . 0 0 "[ . 1]" 1
33 1 4 LYS H 1 51 THR HA . . 3.440 2.688 2.505 2.805 . 0 0 "[ . 1]" 1
34 1 4 LYS H 1 51 THR MG . . 4.820 3.528 3.015 3.789 . 0 0 "[ . 1]" 1
35 1 4 LYS H 1 52 PHE H . . 4.670 3.805 3.476 4.064 . 0 0 "[ . 1]" 1
36 1 4 LYS H 1 52 PHE QD . . 4.900 4.144 3.853 4.559 . 0 0 "[ . 1]" 1
37 1 4 LYS HA 1 5 ALA H . . 3.410 2.312 2.258 2.365 . 0 0 "[ . 1]" 1
38 1 4 LYS HA 1 17 THR HA . . 3.540 2.242 2.029 2.515 . 0 0 "[ . 1]" 1
39 1 4 LYS HA 1 17 THR HB . . 4.740 3.932 3.455 4.460 . 0 0 "[ . 1]" 1
40 1 4 LYS HA 1 17 THR MG . . 3.900 2.756 2.216 3.247 . 0 0 "[ . 1]" 1
41 1 4 LYS HA 1 52 PHE QE . . 5.010 4.989 4.860 5.010 . 0 0 "[ . 1]" 1
42 1 4 LYS QB 1 4 LYS QE . . 4.320 2.163 1.998 2.647 . 0 0 "[ . 1]" 1
43 1 4 LYS QB 1 17 THR HA . . 4.870 3.965 3.139 4.326 . 0 0 "[ . 1]" 1
44 1 4 LYS QB 1 17 THR MG . . 3.510 3.075 1.905 3.496 . 0 0 "[ . 1]" 1
45 1 4 LYS QB 1 51 THR HA . . 4.590 3.076 2.760 4.359 . 0 0 "[ . 1]" 1
46 1 4 LYS QD 1 51 THR MG . . 4.350 3.151 2.539 3.753 . 0 0 "[ . 1]" 1
47 1 4 LYS QE 1 17 THR MG . . 4.770 2.513 1.920 3.469 . 0 0 "[ . 1]" 1
48 1 4 LYS QG 1 5 ALA H . . 4.230 2.504 2.031 3.693 . 0 0 "[ . 1]" 1
49 1 4 LYS QG 1 51 THR HA . . 5.150 4.280 2.306 5.065 . 0 0 "[ . 1]" 1
50 1 5 ALA H 1 17 THR HA . . 4.630 2.747 2.552 3.072 . 0 0 "[ . 1]" 1
51 1 5 ALA H 1 17 THR MG . . 4.630 3.610 3.175 4.087 . 0 0 "[ . 1]" 1
52 1 5 ALA H 1 18 THR H . . 4.380 4.273 4.099 4.379 . 0 0 "[ . 1]" 1
53 1 5 ALA HA 1 6 ILE H . . 3.200 2.156 2.141 2.223 . 0 0 "[ . 1]" 1
54 1 5 ALA HA 1 51 THR MG . . 4.620 2.885 2.586 3.136 . 0 0 "[ . 1]" 1
55 1 5 ALA HA 1 52 PHE H . . 3.890 2.595 2.303 2.953 . 0 0 "[ . 1]" 1
56 1 5 ALA HA 1 52 PHE HB2 . . 4.600 2.403 2.200 2.545 . 0 0 "[ . 1]" 1
57 1 5 ALA HA 1 52 PHE QB . . 3.730 2.387 2.189 2.526 . 0 0 "[ . 1]" 1
58 1 5 ALA HA 1 52 PHE HB3 . . 4.600 4.119 3.896 4.270 . 0 0 "[ . 1]" 1
59 1 5 ALA MB 1 6 ILE H . . 4.180 3.247 3.015 3.544 . 0 0 "[ . 1]" 1
60 1 5 ALA MB 1 7 ILE QG . . 4.390 4.036 3.702 4.360 . 0 0 "[ . 1]" 1
61 1 5 ALA MB 1 16 THR H . . 4.760 3.496 3.242 3.950 . 0 0 "[ . 1]" 1
62 1 5 ALA MB 1 30 PHE QE . . 4.550 2.959 2.548 3.423 . 0 0 "[ . 1]" 1
63 1 5 ALA MB 1 52 PHE QB . . 4.220 2.618 2.089 2.913 . 0 0 "[ . 1]" 1
64 1 6 ILE H 1 6 ILE HB . . 3.630 2.928 2.657 3.064 . 0 0 "[ . 1]" 1
65 1 6 ILE H 1 7 ILE H . . 4.590 4.465 4.427 4.566 . 0 0 "[ . 1]" 1
66 1 6 ILE H 1 51 THR MG . . 4.190 2.823 2.566 3.140 . 0 0 "[ . 1]" 1
67 1 6 ILE H 1 52 PHE H . . 4.950 3.615 3.400 3.896 . 0 0 "[ . 1]" 1
68 1 6 ILE H 1 53 THR HA . . 4.140 3.404 3.200 3.594 . 0 0 "[ . 1]" 1
69 1 6 ILE HA 1 6 ILE MD . . 3.400 2.112 1.970 2.480 . 0 0 "[ . 1]" 1
70 1 6 ILE HA 1 6 ILE QG . . 3.700 2.728 2.611 2.789 . 0 0 "[ . 1]" 1
71 1 6 ILE HA 1 6 ILE MG . . 3.280 3.199 3.197 3.201 . 0 0 "[ . 1]" 1
72 1 6 ILE HA 1 7 ILE H . . 2.720 2.196 2.172 2.219 . 0 0 "[ . 1]" 1
73 1 6 ILE HA 1 7 ILE MG . . 5.500 5.434 5.426 5.445 . 0 0 "[ . 1]" 1
74 1 6 ILE HA 1 15 GLU HA . . 3.390 2.750 2.425 3.010 . 0 0 "[ . 1]" 1
75 1 6 ILE HB 1 7 ILE H . . 4.320 4.132 4.088 4.181 . 0 0 "[ . 1]" 1
76 1 6 ILE HB 1 51 THR MG . . 3.490 2.841 2.666 3.014 . 0 0 "[ . 1]" 1
77 1 6 ILE HB 1 53 THR HA . . 4.560 4.552 4.525 4.560 0.000 9 0 "[ . 1]" 1
78 1 6 ILE MD 1 7 ILE H . . 3.410 2.622 2.419 2.886 . 0 0 "[ . 1]" 1
79 1 6 ILE MD 1 15 GLU HA . . 4.340 2.732 2.503 3.086 . 0 0 "[ . 1]" 1
80 1 6 ILE MD 1 15 GLU QB . . 4.960 2.365 2.051 2.805 . 0 0 "[ . 1]" 1
81 1 6 ILE QG 1 7 ILE H . . 3.660 2.350 2.314 2.392 . 0 0 "[ . 1]" 1
82 1 6 ILE QG 1 15 GLU HA . . 4.530 4.452 4.233 4.531 0.001 8 0 "[ . 1]" 1
83 1 6 ILE QG 1 51 THR MG . . 4.420 4.296 4.138 4.419 . 0 0 "[ . 1]" 1
84 1 7 ILE H 1 7 ILE HB . . 3.250 2.664 2.618 2.714 . 0 0 "[ . 1]" 1
85 1 7 ILE H 1 15 GLU HA . . 3.650 3.321 3.060 3.585 . 0 0 "[ . 1]" 1
86 1 7 ILE H 1 54 VAL MG2 . . 5.220 4.652 4.495 4.767 . 0 0 "[ . 1]" 1
87 1 7 ILE HA 1 7 ILE QG . . 3.490 2.853 2.449 3.041 . 0 0 "[ . 1]" 1
88 1 7 ILE HA 1 8 ASN H . . 3.000 2.170 2.143 2.196 . 0 0 "[ . 1]" 1
89 1 7 ILE HA 1 54 VAL MG2 . . 4.140 3.024 2.811 3.228 . 0 0 "[ . 1]" 1
90 1 7 ILE HB 1 15 GLU HA . . 5.500 4.836 4.318 5.180 . 0 0 "[ . 1]" 1
91 1 7 ILE MD 1 43 TRP HH2 . . 4.590 4.030 3.701 4.441 . 0 0 "[ . 1]" 1
92 1 7 ILE MD 1 43 TRP HZ2 . . 4.590 3.080 2.558 3.620 . 0 0 "[ . 1]" 1
93 1 7 ILE QG 1 15 GLU H . . 5.340 4.566 4.017 5.293 . 0 0 "[ . 1]" 1
94 1 7 ILE QG 1 16 THR H . . 4.410 4.302 4.078 4.402 . 0 0 "[ . 1]" 1
95 1 7 ILE MG 1 8 ASN H . . 4.310 2.378 2.188 2.709 . 0 0 "[ . 1]" 1
96 1 7 ILE MG 1 54 VAL HA . . 5.500 5.183 4.897 5.434 . 0 0 "[ . 1]" 1
97 1 8 ASN H 1 8 ASN HB2 . . 3.920 2.666 2.459 2.883 . 0 0 "[ . 1]" 1
98 1 8 ASN H 1 8 ASN QB . . 3.410 2.459 2.307 2.655 . 0 0 "[ . 1]" 1
99 1 8 ASN H 1 8 ASN HB3 . . 3.920 3.102 2.563 3.729 . 0 0 "[ . 1]" 1
100 1 8 ASN H 1 9 GLY H . . 4.620 4.009 3.622 4.591 . 0 0 "[ . 1]" 1
101 1 8 ASN H 1 54 VAL H . . 4.310 3.613 3.332 3.854 . 0 0 "[ . 1]" 1
102 1 8 ASN H 1 54 VAL HB . . 3.880 2.753 2.516 3.082 . 0 0 "[ . 1]" 1
103 1 8 ASN H 1 54 VAL MG2 . . 4.650 4.253 4.018 4.557 . 0 0 "[ . 1]" 1
104 1 8 ASN H 1 55 THR H . . 5.390 5.082 4.994 5.121 . 0 0 "[ . 1]" 1
105 1 8 ASN H 1 55 THR HA . . 3.970 3.803 3.551 3.954 . 0 0 "[ . 1]" 1
106 1 8 ASN H 1 56 GLU H . . 4.310 4.283 4.132 4.310 . 0 0 "[ . 1]" 1
107 1 8 ASN HA 1 9 GLY H . . 3.380 2.276 2.144 2.380 . 0 0 "[ . 1]" 1
108 1 8 ASN HA 1 13 LYS QB . . 4.440 4.064 2.807 4.436 . 0 0 "[ . 1]" 1
109 1 8 ASN HA 1 13 LYS QG . . 4.440 3.545 2.555 4.439 . 0 0 "[ . 1]" 1
110 1 8 ASN QB 1 55 THR HA . . 3.790 2.307 2.109 2.755 . 0 0 "[ . 1]" 1
111 1 8 ASN QB 1 55 THR MG . . 4.030 3.027 2.410 3.417 . 0 0 "[ . 1]" 1
112 1 8 ASN HB2 1 55 THR HA . . 4.370 3.056 2.125 3.871 . 0 0 "[ . 1]" 1
113 1 8 ASN HB3 1 55 THR HA . . 4.370 2.880 2.142 3.960 . 0 0 "[ . 1]" 1
114 1 9 GLY H 1 13 LYS QG . . 4.340 3.330 2.014 4.127 . 0 0 "[ . 1]" 1
115 1 10 LYS H 1 10 LYS QB . . 3.420 2.302 2.141 2.472 . 0 0 "[ . 1]" 1
116 1 10 LYS H 1 10 LYS QG . . 4.120 3.855 2.416 4.111 . 0 0 "[ . 1]" 1
117 1 10 LYS HA 1 10 LYS QE . . 4.590 3.572 2.041 4.587 . 0 0 "[ . 1]" 1
118 1 10 LYS HA 1 10 LYS QG . . 3.480 2.571 2.273 2.890 . 0 0 "[ . 1]" 1
119 1 11 THR H 1 12 LEU H . . 3.390 2.296 1.918 2.742 . 0 0 "[ . 1]" 1
120 1 11 THR HA 1 11 THR HG1 . . 3.600 3.423 2.529 3.594 . 0 0 "[ . 1]" 1
121 1 11 THR HG1 1 12 LEU H . . 4.470 3.026 1.969 4.443 . 0 0 "[ . 1]" 1
122 1 12 LEU H 1 12 LEU QB . . 3.220 2.669 2.223 3.222 0.002 10 0 "[ . 1]" 1
123 1 12 LEU H 1 12 LEU QD . . 4.530 3.359 2.213 4.087 . 0 0 "[ . 1]" 1
124 1 12 LEU HA 1 12 LEU QD . . 3.740 2.564 1.886 3.384 . 0 0 "[ . 1]" 1
125 1 12 LEU HA 1 13 LYS H . . 3.250 2.169 2.139 2.239 . 0 0 "[ . 1]" 1
126 1 12 LEU QD 1 13 LYS H . . 4.520 3.150 2.114 4.497 . 0 0 "[ . 1]" 1
127 1 12 LEU HG 1 13 LYS H . . 5.500 3.854 2.295 5.443 . 0 0 "[ . 1]" 1
128 1 13 LYS H 1 13 LYS QD . . 4.110 3.631 2.040 4.160 0.050 10 0 "[ . 1]" 1
129 1 13 LYS HA 1 13 LYS QD . . 4.630 3.650 2.437 4.070 . 0 0 "[ . 1]" 1
130 1 13 LYS HA 1 13 LYS QG . . 3.570 2.714 2.326 3.431 . 0 0 "[ . 1]" 1
131 1 13 LYS QG 1 14 GLY H . . 3.380 2.906 2.234 3.452 0.072 10 0 "[ . 1]" 1
132 1 14 GLY QA 1 15 GLU H . . 2.870 2.232 2.163 2.284 . 0 0 "[ . 1]" 1
133 1 15 GLU H 1 16 THR HA . . 4.870 4.758 4.613 4.867 . 0 0 "[ . 1]" 1
134 1 15 GLU HA 1 16 THR H . . 3.200 2.170 2.138 2.250 . 0 0 "[ . 1]" 1
135 1 16 THR HA 1 16 THR MG . . 3.390 2.480 2.039 3.205 . 0 0 "[ . 1]" 1
136 1 16 THR HB 1 17 THR H . . 4.710 2.979 1.988 3.818 . 0 0 "[ . 1]" 1
137 1 16 THR MG 1 17 THR H . . 4.390 2.968 1.975 3.669 . 0 0 "[ . 1]" 1
138 1 17 THR H 1 18 THR H . . 5.280 4.474 4.423 4.514 . 0 0 "[ . 1]" 1
139 1 17 THR HA 1 17 THR MG . . 3.310 2.179 2.018 2.413 . 0 0 "[ . 1]" 1
140 1 17 THR HA 1 18 THR H . . 3.390 2.323 2.248 2.448 . 0 0 "[ . 1]" 1
141 1 17 THR HB 1 18 THR H . . 3.390 2.651 2.301 2.877 . 0 0 "[ . 1]" 1
142 1 17 THR HB 1 19 GLU H . . 5.500 5.188 4.707 5.496 . 0 0 "[ . 1]" 1
143 1 17 THR MG 1 18 THR H . . 3.830 3.379 3.097 3.810 . 0 0 "[ . 1]" 1
144 1 18 THR H 1 18 THR MG . . 4.070 3.980 3.934 4.042 . 0 0 "[ . 1]" 1
145 1 18 THR H 1 19 GLU H . . 5.500 4.257 4.112 4.348 . 0 0 "[ . 1]" 1
146 1 18 THR HA 1 19 GLU H . . 3.180 2.171 2.143 2.256 . 0 0 "[ . 1]" 1
147 1 18 THR HB 1 19 GLU H . . 4.600 3.896 3.531 4.097 . 0 0 "[ . 1]" 1
148 1 18 THR HB 1 20 ALA H . . 5.060 5.013 4.903 5.061 0.001 8 0 "[ . 1]" 1
149 1 18 THR MG 1 19 GLU H . . 4.400 2.610 2.264 3.028 . 0 0 "[ . 1]" 1
150 1 18 THR MG 1 19 GLU HA . . 4.870 4.119 3.867 4.299 . 0 0 "[ . 1]" 1
151 1 18 THR MG 1 20 ALA H . . 4.740 4.254 3.791 4.714 . 0 0 "[ . 1]" 1
152 1 18 THR MG 1 20 ALA MB . . 3.890 3.154 2.785 3.398 . 0 0 "[ . 1]" 1
153 1 18 THR MG 1 26 ALA H . . 5.090 4.940 4.611 5.090 0.000 8 0 "[ . 1]" 1
154 1 19 GLU H 1 19 GLU QB . . 3.290 2.707 2.402 3.048 . 0 0 "[ . 1]" 1
155 1 19 GLU H 1 19 GLU QG . . 4.180 3.239 1.973 4.159 . 0 0 "[ . 1]" 1
156 1 19 GLU H 1 20 ALA H . . 5.500 4.132 3.993 4.271 . 0 0 "[ . 1]" 1
157 1 19 GLU HA 1 19 GLU QG . . 3.440 2.765 2.178 3.363 . 0 0 "[ . 1]" 1
158 1 19 GLU HA 1 20 ALA H . . 2.850 2.153 2.139 2.172 . 0 0 "[ . 1]" 1
159 1 19 GLU QB 1 20 ALA H . . 4.050 3.674 3.327 3.953 . 0 0 "[ . 1]" 1
160 1 19 GLU QG 1 20 ALA H . . 4.300 3.731 3.102 4.305 0.005 8 0 "[ . 1]" 1
161 1 20 ALA HA 1 21 VAL H . . 2.720 2.415 2.245 2.622 . 0 0 "[ . 1]" 1
162 1 20 ALA MB 1 21 VAL H . . 3.000 2.496 1.979 2.857 . 0 0 "[ . 1]" 1
163 1 20 ALA MB 1 22 ASP H . . 2.950 2.754 2.586 2.957 0.007 8 0 "[ . 1]" 1
164 1 20 ALA MB 1 25 THR HB . . 3.780 2.044 1.919 2.507 . 0 0 "[ . 1]" 1
165 1 20 ALA MB 1 26 ALA H . . 3.410 3.045 2.723 3.394 . 0 0 "[ . 1]" 1
166 1 20 ALA MB 1 26 ALA HA . . 3.930 3.215 2.894 3.542 . 0 0 "[ . 1]" 1
167 1 20 ALA MB 1 26 ALA MB . . 3.720 2.357 2.091 2.874 . 0 0 "[ . 1]" 1
168 1 21 VAL H 1 21 VAL HB . . 3.160 2.630 2.513 2.806 . 0 0 "[ . 1]" 1
169 1 21 VAL H 1 21 VAL QG . . 2.640 2.126 1.936 2.375 . 0 0 "[ . 1]" 1
170 1 21 VAL H 1 22 ASP H . . 3.150 2.476 2.174 2.713 . 0 0 "[ . 1]" 1
171 1 21 VAL HA 1 21 VAL QG . . 2.920 2.137 2.038 2.306 . 0 0 "[ . 1]" 1
172 1 21 VAL HB 1 22 ASP H . . 4.160 3.069 2.322 4.077 . 0 0 "[ . 1]" 1
173 1 21 VAL QG 1 22 ASP H . . 3.180 2.734 2.023 3.196 0.016 8 0 "[ . 1]" 1
174 1 21 VAL QG 1 25 THR HB . . 4.580 4.170 3.549 4.581 0.001 3 0 "[ . 1]" 1
175 1 22 ASP H 1 22 ASP QB . . 3.510 2.574 2.368 3.091 . 0 0 "[ . 1]" 1
176 1 22 ASP H 1 25 THR HB . . 3.020 2.711 2.280 3.019 . 0 0 "[ . 1]" 1
177 1 22 ASP HA 1 23 ALA H . . 2.800 2.413 2.304 2.623 . 0 0 "[ . 1]" 1
178 1 22 ASP HA 1 24 ALA H . . 4.510 4.276 4.023 4.510 . 0 0 "[ . 1]" 1
179 1 22 ASP QB 1 23 ALA H . . 2.690 2.477 2.020 2.685 . 0 0 "[ . 1]" 1
180 1 22 ASP QB 1 24 ALA H . . 3.060 2.556 2.330 2.817 . 0 0 "[ . 1]" 1
181 1 22 ASP QB 1 25 THR H . . 3.990 2.680 2.481 3.452 . 0 0 "[ . 1]" 1
182 1 23 ALA H 1 23 ALA MB . . 2.730 2.095 2.029 2.206 . 0 0 "[ . 1]" 1
183 1 23 ALA H 1 24 ALA H . . 3.120 2.574 2.350 2.809 . 0 0 "[ . 1]" 1
184 1 23 ALA H 1 24 ALA HA . . 5.500 5.191 5.011 5.377 . 0 0 "[ . 1]" 1
185 1 23 ALA H 1 25 THR HB . . 5.500 5.435 5.362 5.488 . 0 0 "[ . 1]" 1
186 1 24 ALA H 1 24 ALA MB . . 2.470 2.175 2.043 2.270 . 0 0 "[ . 1]" 1
187 1 24 ALA H 1 26 ALA H . . 4.480 4.186 4.026 4.396 . 0 0 "[ . 1]" 1
188 1 24 ALA H 1 27 GLU QB . . 5.050 4.708 4.342 4.983 . 0 0 "[ . 1]" 1
189 1 24 ALA HA 1 27 GLU H . . 3.570 3.145 3.087 3.274 . 0 0 "[ . 1]" 1
190 1 24 ALA HA 1 27 GLU QB . . 3.950 2.193 1.990 2.436 . 0 0 "[ . 1]" 1
191 1 24 ALA HA 1 28 LYS H . . 4.210 4.089 3.939 4.210 0.000 3 0 "[ . 1]" 1
192 1 24 ALA MB 1 25 THR H . . 2.820 2.646 2.581 2.718 . 0 0 "[ . 1]" 1
193 1 24 ALA MB 1 27 GLU HB2 . . 4.830 3.617 3.445 3.728 . 0 0 "[ . 1]" 1
194 1 24 ALA MB 1 27 GLU QB . . 4.020 3.507 3.342 3.611 . 0 0 "[ . 1]" 1
195 1 24 ALA MB 1 27 GLU HB3 . . 4.830 4.720 4.506 4.827 . 0 0 "[ . 1]" 1
196 1 24 ALA MB 1 28 LYS H . . 4.780 4.412 4.223 4.555 . 0 0 "[ . 1]" 1
197 1 25 THR H 1 25 THR HB . . 2.770 2.614 2.554 2.680 . 0 0 "[ . 1]" 1
198 1 25 THR H 1 26 ALA H . . 2.900 2.748 2.713 2.813 . 0 0 "[ . 1]" 1
199 1 25 THR H 1 26 ALA MB . . 4.730 4.415 4.358 4.460 . 0 0 "[ . 1]" 1
200 1 25 THR HA 1 25 THR MG . . 3.370 2.334 2.237 2.406 . 0 0 "[ . 1]" 1
201 1 25 THR HA 1 27 GLU H . . 4.270 4.219 4.165 4.269 . 0 0 "[ . 1]" 1
202 1 25 THR HA 1 28 LYS QB . . 4.030 3.629 2.973 4.032 0.002 8 0 "[ . 1]" 1
203 1 25 THR HA 1 28 LYS QD . . 4.630 2.988 2.202 4.564 . 0 0 "[ . 1]" 1
204 1 25 THR HB 1 26 ALA H . . 2.900 2.697 2.433 2.830 . 0 0 "[ . 1]" 1
205 1 26 ALA H 1 26 ALA MB . . 2.870 2.160 2.071 2.257 . 0 0 "[ . 1]" 1
206 1 26 ALA H 1 27 GLU H . . 3.050 2.400 2.377 2.444 . 0 0 "[ . 1]" 1
207 1 26 ALA H 1 27 GLU QB . . 4.260 4.227 4.192 4.259 . 0 0 "[ . 1]" 1
208 1 26 ALA HA 1 28 LYS H . . 4.750 4.417 4.127 4.749 . 0 0 "[ . 1]" 1
209 1 26 ALA HA 1 29 VAL H . . 4.120 3.576 3.439 3.688 . 0 0 "[ . 1]" 1
210 1 26 ALA HA 1 29 VAL HB . . 3.990 3.318 2.857 3.821 . 0 0 "[ . 1]" 1
211 1 26 ALA MB 1 27 GLU H . . 3.240 2.905 2.793 2.990 . 0 0 "[ . 1]" 1
212 1 26 ALA MB 1 52 PHE QE . . 3.970 3.563 3.240 3.970 . 0 0 "[ . 1]" 1
213 1 27 GLU H 1 27 GLU QB . . 2.830 2.186 2.163 2.218 . 0 0 "[ . 1]" 1
214 1 27 GLU H 1 27 GLU QG . . 3.450 2.934 2.789 3.451 0.001 3 0 "[ . 1]" 1
215 1 27 GLU H 1 28 LYS H . . 3.260 2.566 2.342 2.760 . 0 0 "[ . 1]" 1
216 1 27 GLU H 1 30 PHE QD . . 5.220 4.572 3.865 5.208 . 0 0 "[ . 1]" 1
217 1 27 GLU HA 1 27 GLU QG . . 3.640 2.493 2.236 2.737 . 0 0 "[ . 1]" 1
218 1 27 GLU HA 1 30 PHE QD . . 4.500 2.376 2.002 3.595 . 0 0 "[ . 1]" 1
219 1 28 LYS H 1 28 LYS QB . . 2.610 2.422 2.213 2.631 0.021 9 0 "[ . 1]" 1
220 1 28 LYS H 1 28 LYS QG . . 3.140 2.308 1.959 2.740 . 0 0 "[ . 1]" 1
221 1 28 LYS H 1 29 VAL H . . 3.280 2.662 2.409 2.765 . 0 0 "[ . 1]" 1
222 1 28 LYS H 1 29 VAL QG . . 4.400 3.987 3.790 4.227 . 0 0 "[ . 1]" 1
223 1 28 LYS HA 1 28 LYS QD . . 4.610 4.059 3.143 4.384 . 0 0 "[ . 1]" 1
224 1 28 LYS HA 1 28 LYS QG . . 3.620 2.872 2.223 3.343 . 0 0 "[ . 1]" 1
225 1 28 LYS HA 1 31 LYS HB2 . . 4.980 4.070 2.613 4.993 0.013 9 0 "[ . 1]" 1
226 1 28 LYS HA 1 31 LYS QB . . 4.140 3.409 2.068 4.061 . 0 0 "[ . 1]" 1
227 1 28 LYS HA 1 31 LYS HB3 . . 4.980 3.916 2.167 4.828 . 0 0 "[ . 1]" 1
228 1 28 LYS QB 1 28 LYS QD . . 3.320 2.113 2.069 2.145 . 0 0 "[ . 1]" 1
229 1 28 LYS QB 1 28 LYS QE . . 4.180 3.042 2.204 3.635 . 0 0 "[ . 1]" 1
230 1 28 LYS QB 1 31 LYS QG . . 4.620 3.925 3.609 4.619 . 0 0 "[ . 1]" 1
231 1 29 VAL H 1 29 VAL HB . . 2.880 2.528 2.405 2.622 . 0 0 "[ . 1]" 1
232 1 29 VAL H 1 29 VAL QG . . 2.970 2.252 1.935 2.376 . 0 0 "[ . 1]" 1
233 1 29 VAL H 1 30 PHE H . . 3.420 2.535 2.347 2.792 . 0 0 "[ . 1]" 1
234 1 29 VAL H 1 30 PHE QD . . 5.240 4.695 3.826 5.030 . 0 0 "[ . 1]" 1
235 1 29 VAL H 1 31 LYS H . . 4.780 4.052 3.837 4.233 . 0 0 "[ . 1]" 1
236 1 29 VAL HA 1 29 VAL QG . . 3.080 2.086 2.060 2.119 . 0 0 "[ . 1]" 1
237 1 29 VAL HA 1 32 GLN H . . 4.410 3.718 3.410 4.169 . 0 0 "[ . 1]" 1
238 1 29 VAL HA 1 32 GLN QB . . 3.990 3.379 2.720 3.995 0.005 9 0 "[ . 1]" 1
239 1 29 VAL HB 1 30 PHE H . . 4.180 2.832 2.534 4.024 . 0 0 "[ . 1]" 1
240 1 29 VAL QG 1 33 TYR QE . . 3.820 2.549 2.053 2.957 . 0 0 "[ . 1]" 1
241 1 30 PHE H 1 30 PHE QD . . 4.660 3.100 2.345 3.337 . 0 0 "[ . 1]" 1
242 1 30 PHE H 1 31 LYS H . . 4.370 2.587 2.316 2.832 . 0 0 "[ . 1]" 1
243 1 30 PHE H 1 33 TYR H . . 5.040 4.904 4.742 5.024 . 0 0 "[ . 1]" 1
244 1 30 PHE HA 1 30 PHE QD . . 3.670 2.283 2.133 2.702 . 0 0 "[ . 1]" 1
245 1 30 PHE HA 1 33 TYR H . . 4.460 3.199 2.882 3.476 . 0 0 "[ . 1]" 1
246 1 30 PHE HA 1 33 TYR QB . . 4.110 2.478 2.030 3.059 . 0 0 "[ . 1]" 1
247 1 30 PHE QB 1 31 LYS H . . 4.530 2.768 2.439 3.016 . 0 0 "[ . 1]" 1
248 1 30 PHE QE 1 52 PHE QB . . 4.220 3.816 3.593 3.925 . 0 0 "[ . 1]" 1
249 1 30 PHE QE 1 52 PHE QD . . 3.990 3.625 3.356 3.990 . 0 0 "[ . 1]" 1
250 1 31 LYS H 1 31 LYS QB . . 3.470 2.460 2.238 2.618 . 0 0 "[ . 1]" 1
251 1 31 LYS H 1 32 GLN H . . 4.020 2.724 2.484 2.822 . 0 0 "[ . 1]" 1
252 1 31 LYS HA 1 33 TYR H . . 4.490 4.255 4.043 4.464 . 0 0 "[ . 1]" 1
253 1 31 LYS QB 1 32 GLN H . . 3.970 3.041 2.218 3.579 . 0 0 "[ . 1]" 1
254 1 31 LYS QG 1 33 TYR H . . 5.340 4.868 4.321 5.333 . 0 0 "[ . 1]" 1
255 1 32 GLN H 1 32 GLN QB . . 3.250 2.238 2.133 2.284 . 0 0 "[ . 1]" 1
256 1 32 GLN H 1 33 TYR H . . 3.730 2.466 2.310 2.672 . 0 0 "[ . 1]" 1
257 1 32 GLN HA 1 32 GLN QG . . 3.880 2.446 2.236 2.640 . 0 0 "[ . 1]" 1
258 1 32 GLN HA 1 34 PHE H . . 4.790 4.054 3.768 4.311 . 0 0 "[ . 1]" 1
259 1 32 GLN HA 1 34 PHE QB . . 4.890 4.467 4.051 4.766 . 0 0 "[ . 1]" 1
260 1 32 GLN HA 1 35 ASN H . . 4.280 3.803 3.575 4.083 . 0 0 "[ . 1]" 1
261 1 32 GLN HA 1 35 ASN QB . . 4.390 3.811 3.344 4.063 . 0 0 "[ . 1]" 1
262 1 32 GLN QB 1 33 TYR H . . 3.880 2.800 2.490 2.906 . 0 0 "[ . 1]" 1
263 1 33 TYR H 1 33 TYR QB . . 3.450 2.197 2.161 2.331 . 0 0 "[ . 1]" 1
264 1 33 TYR H 1 33 TYR QD . . 4.460 2.747 2.299 3.322 . 0 0 "[ . 1]" 1
265 1 33 TYR H 1 34 PHE H . . 4.060 2.526 2.340 2.684 . 0 0 "[ . 1]" 1
266 1 33 TYR HA 1 33 TYR QD . . 4.030 2.556 2.129 3.024 . 0 0 "[ . 1]" 1
267 1 33 TYR QB 1 34 PHE H . . 3.780 2.886 2.701 2.942 . 0 0 "[ . 1]" 1
268 1 33 TYR QB 1 35 ASN H . . 4.820 4.736 4.681 4.814 . 0 0 "[ . 1]" 1
269 1 34 PHE H 1 35 ASN H . . 4.250 2.773 2.685 2.811 . 0 0 "[ . 1]" 1
270 1 34 PHE QB 1 37 ASN H . . 5.500 5.312 5.048 5.469 . 0 0 "[ . 1]" 1
271 1 35 ASN H 1 35 ASN QB . . 3.420 2.295 2.240 2.484 . 0 0 "[ . 1]" 1
272 1 35 ASN H 1 37 ASN H . . 4.800 4.178 3.798 4.393 . 0 0 "[ . 1]" 1
273 1 35 ASN QB 1 36 ASP H . . 3.810 2.790 2.401 2.917 . 0 0 "[ . 1]" 1
274 1 36 ASP H 1 36 ASP QB . . 3.750 2.244 2.131 2.363 . 0 0 "[ . 1]" 1
275 1 36 ASP H 1 37 ASN H . . 4.260 2.737 2.614 2.845 . 0 0 "[ . 1]" 1
276 1 36 ASP QB 1 37 ASN H . . 3.920 2.586 2.463 2.912 . 0 0 "[ . 1]" 1
277 1 37 ASN H 1 37 ASN QD . . 4.680 3.873 2.386 4.654 . 0 0 "[ . 1]" 1
278 1 37 ASN H 1 38 GLY H . . 3.890 2.121 2.022 2.256 . 0 0 "[ . 1]" 1
279 1 37 ASN H 1 39 LEU H . . 4.110 3.872 3.723 4.029 . 0 0 "[ . 1]" 1
280 1 38 GLY H 1 39 LEU H . . 3.190 2.653 2.562 2.735 . 0 0 "[ . 1]" 1
281 1 39 LEU H 1 39 LEU QB . . 2.470 2.371 2.167 2.470 0.000 5 0 "[ . 1]" 1
282 1 39 LEU HA 1 39 LEU HG . . 4.240 3.073 2.702 3.689 . 0 0 "[ . 1]" 1
283 1 39 LEU HA 1 40 ASP H . . 3.150 2.331 2.157 2.491 . 0 0 "[ . 1]" 1
284 1 39 LEU QB 1 40 ASP H . . 4.430 2.922 2.272 3.636 . 0 0 "[ . 1]" 1
285 1 39 LEU QB 1 40 ASP HA . . 4.470 4.332 4.042 4.469 . 0 0 "[ . 1]" 1
286 1 40 ASP H 1 41 GLY H . . 4.200 3.465 2.808 3.895 . 0 0 "[ . 1]" 1
287 1 41 GLY QA 1 42 GLU H . . 3.080 2.220 2.147 2.284 . 0 0 "[ . 1]" 1
288 1 41 GLY QA 1 56 GLU H . . 4.770 4.184 3.980 4.371 . 0 0 "[ . 1]" 1
289 1 41 GLY QA 1 56 GLU HA . . 3.940 2.198 1.990 2.417 . 0 0 "[ . 1]" 1
290 1 42 GLU H 1 42 GLU QG . . 3.130 2.556 2.255 2.891 . 0 0 "[ . 1]" 1
291 1 42 GLU H 1 43 TRP H . . 4.720 4.352 4.284 4.425 . 0 0 "[ . 1]" 1
292 1 42 GLU H 1 54 VAL MG1 . . 4.740 3.170 3.131 3.214 . 0 0 "[ . 1]" 1
293 1 42 GLU H 1 54 VAL MG2 . . 5.500 5.476 5.423 5.501 0.001 5 0 "[ . 1]" 1
294 1 42 GLU H 1 56 GLU HA . . 3.340 2.435 2.354 2.539 . 0 0 "[ . 1]" 1
295 1 43 TRP H 1 43 TRP QB . . 3.160 2.171 2.139 2.201 . 0 0 "[ . 1]" 1
296 1 43 TRP H 1 43 TRP HE3 . . 3.600 2.406 2.232 2.598 . 0 0 "[ . 1]" 1
297 1 43 TRP HA 1 43 TRP HD1 . . 4.240 3.728 3.651 3.774 . 0 0 "[ . 1]" 1
298 1 43 TRP HA 1 43 TRP HE3 . . 5.350 3.491 3.427 3.584 . 0 0 "[ . 1]" 1
299 1 43 TRP HA 1 44 THR H . . 3.120 2.238 2.189 2.290 . 0 0 "[ . 1]" 1
300 1 43 TRP HA 1 54 VAL HA . . 3.550 2.379 2.197 2.560 . 0 0 "[ . 1]" 1
301 1 43 TRP HA 1 54 VAL MG1 . . 4.580 2.972 2.807 3.203 . 0 0 "[ . 1]" 1
302 1 43 TRP QB 1 44 THR H . . 3.690 2.961 2.800 3.145 . 0 0 "[ . 1]" 1
303 1 43 TRP HD1 1 44 THR H . . 4.720 3.914 3.760 4.125 . 0 0 "[ . 1]" 1
304 1 43 TRP HE1 1 52 PHE HB2 . . 4.580 4.368 4.271 4.475 . 0 0 "[ . 1]" 1
305 1 43 TRP HE1 1 52 PHE QB . . 3.960 3.956 3.926 3.961 0.001 9 0 "[ . 1]" 1
306 1 43 TRP HE1 1 52 PHE HB3 . . 4.580 4.530 4.416 4.582 0.002 7 0 "[ . 1]" 1
307 1 43 TRP HE3 1 54 VAL MG1 . . 5.140 3.004 2.829 3.283 . 0 0 "[ . 1]" 1
308 1 43 TRP HH2 1 54 VAL MG1 . . 3.130 3.089 3.040 3.128 . 0 0 "[ . 1]" 1
309 1 43 TRP HZ2 1 54 VAL MG1 . . 3.320 3.298 3.150 3.321 0.001 7 0 "[ . 1]" 1
310 1 43 TRP HZ2 1 54 VAL MG2 . . 3.130 2.944 2.840 3.038 . 0 0 "[ . 1]" 1
311 1 43 TRP HZ3 1 54 VAL MG1 . . 4.910 3.062 2.954 3.286 . 0 0 "[ . 1]" 1
312 1 44 THR H 1 44 THR HB . . 3.980 3.389 3.023 3.936 . 0 0 "[ . 1]" 1
313 1 44 THR H 1 44 THR MG . . 3.980 3.683 2.988 3.980 . 0 0 "[ . 1]" 1
314 1 44 THR HA 1 44 THR MG . . 3.570 2.135 1.999 2.378 . 0 0 "[ . 1]" 1
315 1 44 THR HA 1 45 TYR H . . 3.190 2.342 2.160 2.470 . 0 0 "[ . 1]" 1
316 1 44 THR HB 1 45 TYR H . . 3.430 3.063 2.319 3.404 . 0 0 "[ . 1]" 1
317 1 44 THR MG 1 45 TYR H . . 3.730 2.698 1.963 3.726 . 0 0 "[ . 1]" 1
318 1 45 TYR H 1 45 TYR HB2 . . 3.760 3.384 2.474 3.697 . 0 0 "[ . 1]" 1
319 1 45 TYR H 1 45 TYR QB . . 3.180 2.785 2.428 3.053 . 0 0 "[ . 1]" 1
320 1 45 TYR H 1 45 TYR HB3 . . 3.760 3.138 2.580 3.734 . 0 0 "[ . 1]" 1
321 1 45 TYR H 1 46 ASP H . . 4.710 4.293 4.102 4.514 . 0 0 "[ . 1]" 1
322 1 45 TYR H 1 52 PHE HA . . 5.200 4.994 4.861 5.086 . 0 0 "[ . 1]" 1
323 1 45 TYR HA 1 46 ASP H . . 3.010 2.148 2.137 2.176 . 0 0 "[ . 1]" 1
324 1 45 TYR HA 1 52 PHE HA . . 3.520 2.705 2.568 2.883 . 0 0 "[ . 1]" 1
325 1 45 TYR HA 1 53 THR H . . 4.370 3.679 3.531 3.894 . 0 0 "[ . 1]" 1
326 1 45 TYR QB 1 46 ASP H . . 4.340 3.417 3.160 3.964 . 0 0 "[ . 1]" 1
327 1 46 ASP H 1 46 ASP HB2 . . 3.340 2.644 2.462 2.775 . 0 0 "[ . 1]" 1
328 1 46 ASP H 1 46 ASP HB3 . . 3.960 3.717 3.672 3.798 . 0 0 "[ . 1]" 1
329 1 46 ASP H 1 47 ASP H . . 4.530 3.758 3.650 3.841 . 0 0 "[ . 1]" 1
330 1 46 ASP H 1 51 THR H . . 3.620 3.502 3.331 3.621 0.001 1 0 "[ . 1]" 1
331 1 46 ASP H 1 51 THR MG . . 5.140 4.960 4.864 5.088 . 0 0 "[ . 1]" 1
332 1 46 ASP H 1 52 PHE HA . . 4.320 2.847 2.723 2.999 . 0 0 "[ . 1]" 1
333 1 46 ASP H 1 53 THR H . . 5.030 3.519 3.279 3.768 . 0 0 "[ . 1]" 1
334 1 46 ASP HA 1 47 ASP H . . 2.430 2.344 2.306 2.384 . 0 0 "[ . 1]" 1
335 1 46 ASP HA 1 48 ALA H . . 3.460 3.220 3.192 3.256 . 0 0 "[ . 1]" 1
336 1 46 ASP HA 1 53 THR H . . 5.500 5.435 5.386 5.490 . 0 0 "[ . 1]" 1
337 1 46 ASP HB2 1 49 THR H . . 4.410 3.652 3.514 3.843 . 0 0 "[ . 1]" 1
338 1 46 ASP HB2 1 50 LYS H . . 4.660 4.572 4.433 4.662 0.002 8 0 "[ . 1]" 1
339 1 46 ASP HB2 1 51 THR H . . 3.780 2.825 2.665 2.943 . 0 0 "[ . 1]" 1
340 1 46 ASP HB2 1 51 THR HB . . 4.790 3.122 2.854 3.358 . 0 0 "[ . 1]" 1
341 1 46 ASP HB3 1 47 ASP H . . 4.320 4.190 4.114 4.259 . 0 0 "[ . 1]" 1
342 1 46 ASP HB3 1 48 ALA H . . 4.330 3.572 3.419 3.720 . 0 0 "[ . 1]" 1
343 1 46 ASP HB3 1 51 THR H . . 4.380 4.167 3.900 4.379 . 0 0 "[ . 1]" 1
344 1 47 ASP H 1 47 ASP HB2 . . 2.810 2.222 2.196 2.253 . 0 0 "[ . 1]" 1
345 1 47 ASP H 1 47 ASP HB3 . . 3.050 2.889 2.848 2.925 . 0 0 "[ . 1]" 1
346 1 47 ASP H 1 48 ALA H . . 3.300 2.689 2.672 2.705 . 0 0 "[ . 1]" 1
347 1 47 ASP H 1 48 ALA MB . . 4.580 4.289 4.242 4.358 . 0 0 "[ . 1]" 1
348 1 47 ASP H 1 49 THR H . . 4.510 4.496 4.419 4.512 0.002 9 0 "[ . 1]" 1
349 1 47 ASP HA 1 50 LYS H . . 3.010 2.742 2.689 2.769 . 0 0 "[ . 1]" 1
350 1 47 ASP HA 1 50 LYS QG . . 4.340 3.575 3.196 4.070 . 0 0 "[ . 1]" 1
351 1 47 ASP HB2 1 48 ALA H . . 3.880 3.850 3.835 3.876 . 0 0 "[ . 1]" 1
352 1 47 ASP HB3 1 48 ALA H . . 3.220 3.056 3.005 3.112 . 0 0 "[ . 1]" 1
353 1 48 ALA H 1 48 ALA HA . . 2.880 2.758 2.757 2.759 . 0 0 "[ . 1]" 1
354 1 48 ALA H 1 48 ALA MB . . 2.400 2.110 2.029 2.234 . 0 0 "[ . 1]" 1
355 1 48 ALA H 1 49 THR H . . 2.880 2.788 2.769 2.795 . 0 0 "[ . 1]" 1
356 1 48 ALA H 1 49 THR MG . . 4.560 4.470 4.217 4.562 0.002 10 0 "[ . 1]" 1
357 1 48 ALA H 1 50 LYS H . . 3.850 3.800 3.764 3.830 . 0 0 "[ . 1]" 1
358 1 48 ALA MB 1 49 THR H . . 3.320 2.745 2.633 2.809 . 0 0 "[ . 1]" 1
359 1 48 ALA MB 1 49 THR HA . . 4.900 4.120 4.069 4.185 . 0 0 "[ . 1]" 1
360 1 48 ALA MB 1 49 THR HB . . 5.240 4.484 3.499 4.933 . 0 0 "[ . 1]" 1
361 1 48 ALA MB 1 49 THR MG . . 3.550 2.652 2.278 3.291 . 0 0 "[ . 1]" 1
362 1 49 THR H 1 49 THR HB . . 3.850 3.671 3.223 3.860 0.010 10 0 "[ . 1]" 1
363 1 49 THR H 1 49 THR MG . . 3.220 2.670 2.267 2.847 . 0 0 "[ . 1]" 1
364 1 49 THR H 1 50 LYS H . . 2.660 2.066 2.005 2.113 . 0 0 "[ . 1]" 1
365 1 49 THR H 1 51 THR H . . 3.570 3.393 3.323 3.484 . 0 0 "[ . 1]" 1
366 1 49 THR HA 1 49 THR MG . . 3.290 2.645 2.358 3.207 . 0 0 "[ . 1]" 1
367 1 49 THR HB 1 51 THR HB . . 4.960 4.595 4.389 4.961 0.001 3 0 "[ . 1]" 1
368 1 49 THR MG 1 51 THR HB . . 4.690 3.899 2.031 4.691 0.001 2 0 "[ . 1]" 1
369 1 50 LYS H 1 50 LYS QD . . 3.560 2.751 2.324 3.341 . 0 0 "[ . 1]" 1
370 1 50 LYS H 1 50 LYS QE . . 5.140 4.296 3.687 4.975 . 0 0 "[ . 1]" 1
371 1 50 LYS H 1 50 LYS QG . . 3.150 2.901 2.557 3.146 . 0 0 "[ . 1]" 1
372 1 50 LYS H 1 51 THR H . . 3.010 2.894 2.876 2.929 . 0 0 "[ . 1]" 1
373 1 50 LYS H 1 51 THR HB . . 5.310 5.120 5.085 5.145 . 0 0 "[ . 1]" 1
374 1 50 LYS HA 1 50 LYS QD . . 3.770 2.839 2.097 3.336 . 0 0 "[ . 1]" 1
375 1 50 LYS HA 1 50 LYS HE2 . . 5.500 4.830 3.963 5.497 . 0 0 "[ . 1]" 1
376 1 50 LYS HA 1 50 LYS HE3 . . 5.500 4.887 4.250 5.293 . 0 0 "[ . 1]" 1
377 1 50 LYS HA 1 50 LYS QG . . 3.700 2.520 2.246 2.930 . 0 0 "[ . 1]" 1
378 1 50 LYS HA 1 51 THR H . . 3.220 2.678 2.637 2.702 . 0 0 "[ . 1]" 1
379 1 50 LYS HB2 1 51 THR HA . . 5.500 5.016 4.894 5.151 . 0 0 "[ . 1]" 1
380 1 50 LYS HB3 1 51 THR HA . . 5.500 4.738 4.646 4.843 . 0 0 "[ . 1]" 1
381 1 51 THR H 1 51 THR HB . . 3.010 2.864 2.828 2.913 . 0 0 "[ . 1]" 1
382 1 51 THR H 1 51 THR MG . . 4.010 3.947 3.936 3.966 . 0 0 "[ . 1]" 1
383 1 51 THR HA 1 51 THR MG . . 3.430 2.298 2.228 2.358 . 0 0 "[ . 1]" 1
384 1 51 THR HA 1 52 PHE H . . 3.240 2.261 2.250 2.267 . 0 0 "[ . 1]" 1
385 1 51 THR HA 1 52 PHE QD . . 4.980 4.185 3.988 4.324 . 0 0 "[ . 1]" 1
386 1 51 THR MG 1 52 PHE H . . 3.890 2.086 1.922 2.182 . 0 0 "[ . 1]" 1
387 1 51 THR MG 1 52 PHE HA . . 4.910 3.887 3.825 3.979 . 0 0 "[ . 1]" 1
388 1 52 PHE H 1 52 PHE QB . . 3.610 2.579 2.505 2.609 . 0 0 "[ . 1]" 1
389 1 52 PHE H 1 52 PHE QD . . 4.030 2.940 2.788 3.259 . 0 0 "[ . 1]" 1
390 1 52 PHE HA 1 52 PHE QD . . 4.340 2.530 2.294 2.653 . 0 0 "[ . 1]" 1
391 1 52 PHE HA 1 53 THR H . . 3.120 2.140 2.138 2.141 . 0 0 "[ . 1]" 1
392 1 52 PHE QB 1 53 THR H . . 3.940 3.392 3.336 3.421 . 0 0 "[ . 1]" 1
393 1 53 THR H 1 53 THR HB . . 3.480 2.766 2.504 3.482 0.002 10 0 "[ . 1]" 1
394 1 53 THR H 1 53 THR MG . . 4.180 3.305 1.928 3.807 . 0 0 "[ . 1]" 1
395 1 53 THR HA 1 53 THR MG . . 3.440 2.477 2.169 3.207 . 0 0 "[ . 1]" 1
396 1 53 THR HA 1 54 VAL H . . 3.230 2.159 2.141 2.179 . 0 0 "[ . 1]" 1
397 1 53 THR HB 1 54 VAL H . . 4.610 4.055 3.491 4.348 . 0 0 "[ . 1]" 1
398 1 54 VAL H 1 54 VAL MG1 . . 4.260 3.859 3.822 3.889 . 0 0 "[ . 1]" 1
399 1 54 VAL HA 1 54 VAL MG1 . . 3.700 2.229 2.213 2.253 . 0 0 "[ . 1]" 1
400 1 54 VAL HA 1 55 THR H . . 3.150 2.170 2.141 2.178 . 0 0 "[ . 1]" 1
401 1 54 VAL MG1 1 55 THR H . . 4.700 3.122 2.889 3.209 . 0 0 "[ . 1]" 1
402 1 54 VAL MG2 1 55 THR H . . 4.760 4.252 4.197 4.274 . 0 0 "[ . 1]" 1
403 1 55 THR H 1 55 THR HB . . 3.890 2.863 2.589 3.623 . 0 0 "[ . 1]" 1
404 1 55 THR HA 1 55 THR MG . . 3.620 2.188 2.031 2.312 . 0 0 "[ . 1]" 1
405 1 55 THR HA 1 56 GLU H . . 3.090 2.181 2.174 2.185 . 0 0 "[ . 1]" 1
406 1 55 THR MG 1 56 GLU H . . 3.860 3.296 3.053 3.831 . 0 0 "[ . 1]" 1
407 1 56 GLU H 1 56 GLU HB2 . . 3.820 3.257 2.357 3.609 . 0 0 "[ . 1]" 1
408 1 56 GLU H 1 56 GLU HB3 . . 3.820 2.671 2.359 3.574 . 0 0 "[ . 1]" 1
409 1 56 GLU H 1 56 GLU QG . . 4.470 2.590 1.970 3.975 . 0 0 "[ . 1]" 1
410 1 56 GLU HA 1 56 GLU QG . . 3.580 3.096 2.359 3.460 . 0 0 "[ . 1]" 1
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