NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
441062 |
2kac   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2kac
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 350
_Distance_constraint_stats_list.Viol_count 503
_Distance_constraint_stats_list.Viol_total 629.631
_Distance_constraint_stats_list.Viol_max 0.131
_Distance_constraint_stats_list.Viol_rms 0.0175
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0045
_Distance_constraint_stats_list.Viol_average_violations_only 0.0626
_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 4 VAL 0.902 0.107 9 0 "[ . 1 . 2]"
1 5 THR 1.152 0.095 14 0 "[ . 1 . 2]"
1 6 ILE 2.288 0.106 20 0 "[ . 1 . 2]"
1 7 LYS 0.055 0.055 17 0 "[ . 1 . 2]"
1 8 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 LEU 0.600 0.119 5 0 "[ . 1 . 2]"
1 11 ILE 0.725 0.084 3 0 "[ . 1 . 2]"
1 12 PHE 4.861 0.114 2 0 "[ . 1 . 2]"
1 13 ALA 1.394 0.083 13 0 "[ . 1 . 2]"
1 14 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 THR 0.054 0.054 20 0 "[ . 1 . 2]"
1 18 GLN 1.969 0.114 2 0 "[ . 1 . 2]"
1 20 ALA 0.315 0.118 16 0 "[ . 1 . 2]"
1 21 GLU 0.042 0.042 10 0 "[ . 1 . 2]"
1 22 PHE 5.981 0.102 4 0 "[ . 1 . 2]"
1 23 GLU 0.149 0.059 12 0 "[ . 1 . 2]"
1 25 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 26 PHE 1.809 0.110 8 0 "[ . 1 . 2]"
1 27 GLU 0.231 0.079 11 0 "[ . 1 . 2]"
1 28 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 ALA 0.654 0.110 8 0 "[ . 1 . 2]"
1 30 THR 0.724 0.109 11 0 "[ . 1 . 2]"
1 31 SER 0.065 0.065 12 0 "[ . 1 . 2]"
1 32 GLU 0.051 0.051 2 0 "[ . 1 . 2]"
1 33 ALA 1.457 0.102 4 0 "[ . 1 . 2]"
1 34 TYR 6.081 0.131 19 0 "[ . 1 . 2]"
1 35 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 36 TYR 4.611 0.119 5 0 "[ . 1 . 2]"
1 37 ALA 0.644 0.086 7 0 "[ . 1 . 2]"
1 38 ASP 0.566 0.083 4 0 "[ . 1 . 2]"
1 39 THR 1.617 0.097 11 0 "[ . 1 . 2]"
1 40 LEU 0.946 0.112 19 0 "[ . 1 . 2]"
1 41 GLU 0.479 0.073 16 0 "[ . 1 . 2]"
1 44 ASN 0.017 0.017 13 0 "[ . 1 . 2]"
1 45 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 46 GLU 0.610 0.068 20 0 "[ . 1 . 2]"
1 47 TRP 4.464 0.090 4 0 "[ . 1 . 2]"
1 48 THR 0.018 0.018 4 0 "[ . 1 . 2]"
1 49 VAL 0.694 0.094 8 0 "[ . 1 . 2]"
1 51 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 52 ALA 0.608 0.076 6 0 "[ . 1 . 2]"
1 53 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 54 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 55 GLY 0.729 0.084 17 0 "[ . 1 . 2]"
1 56 TYR 3.890 0.107 9 0 "[ . 1 . 2]"
1 57 THR 0.041 0.041 8 0 "[ . 1 . 2]"
1 58 LEU 0.967 0.127 7 0 "[ . 1 . 2]"
1 60 ILE 2.807 0.131 19 0 "[ . 1 . 2]"
1 61 GLU 0.082 0.068 2 0 "[ . 1 . 2]"
1 62 PHE 3.964 0.102 2 0 "[ . 1 . 2]"
1 63 ALA 0.044 0.044 7 0 "[ . 1 . 2]"
1 64 GLY 0.366 0.070 17 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 4 VAL HA 1 56 TYR QE . . 5.500 4.195 3.189 5.563 0.063 4 0 "[ . 1 . 2]" 1
2 1 4 VAL HB 1 56 TYR QE . . 3.250 2.427 2.115 3.322 0.072 4 0 "[ . 1 . 2]" 1
3 1 4 VAL MG1 1 26 PHE H . . 5.130 4.207 3.285 4.875 . 0 0 "[ . 1 . 2]" 1
4 1 4 VAL MG1 1 26 PHE HA . . 4.680 4.095 3.497 4.767 0.087 10 0 "[ . 1 . 2]" 1
5 1 4 VAL MG1 1 26 PHE QB . . 4.530 3.540 3.057 4.230 . 0 0 "[ . 1 . 2]" 1
6 1 4 VAL MG1 1 26 PHE QD . . 4.900 3.300 2.206 4.224 . 0 0 "[ . 1 . 2]" 1
7 1 4 VAL MG1 1 56 TYR QD . . 5.500 4.045 3.469 4.837 . 0 0 "[ . 1 . 2]" 1
8 1 4 VAL MG1 1 56 TYR QE . . 3.190 2.362 2.062 3.281 0.091 4 0 "[ . 1 . 2]" 1
9 1 4 VAL MG2 1 26 PHE H . . 4.050 3.160 2.734 3.854 . 0 0 "[ . 1 . 2]" 1
10 1 4 VAL MG2 1 26 PHE HA . . 2.970 2.347 2.044 3.018 0.048 8 0 "[ . 1 . 2]" 1
11 1 4 VAL MG2 1 26 PHE QB . . 3.730 3.000 2.308 3.500 . 0 0 "[ . 1 . 2]" 1
12 1 4 VAL MG2 1 26 PHE QD . . 4.510 2.901 2.436 3.755 . 0 0 "[ . 1 . 2]" 1
13 1 4 VAL MG2 1 26 PHE QE . . 5.500 4.622 3.670 5.412 . 0 0 "[ . 1 . 2]" 1
14 1 4 VAL MG2 1 56 TYR QE . . 3.580 3.319 2.343 3.687 0.107 9 0 "[ . 1 . 2]" 1
15 1 5 THR H 1 56 TYR QE . . 4.870 3.969 2.836 4.936 0.066 4 0 "[ . 1 . 2]" 1
16 1 5 THR MG 1 22 PHE H . . 4.000 3.827 3.490 4.076 0.076 14 0 "[ . 1 . 2]" 1
17 1 5 THR MG 1 22 PHE HB2 . . 5.450 5.380 4.766 5.545 0.095 14 0 "[ . 1 . 2]" 1
18 1 6 ILE H 1 22 PHE H . . 3.580 3.160 2.727 3.484 . 0 0 "[ . 1 . 2]" 1
19 1 6 ILE H 1 22 PHE HB2 . . 5.010 3.680 3.394 3.928 . 0 0 "[ . 1 . 2]" 1
20 1 6 ILE H 1 22 PHE HB3 . . 5.100 4.927 4.616 5.166 0.066 12 0 "[ . 1 . 2]" 1
21 1 6 ILE H 1 22 PHE QD . . 5.330 4.852 4.455 5.113 . 0 0 "[ . 1 . 2]" 1
22 1 6 ILE HB 1 22 PHE H . . 5.500 3.879 3.484 4.179 . 0 0 "[ . 1 . 2]" 1
23 1 6 ILE HB 1 22 PHE HB2 . . 4.000 3.089 2.532 3.567 . 0 0 "[ . 1 . 2]" 1
24 1 6 ILE HB 1 22 PHE HB3 . . 5.480 4.618 4.034 5.100 . 0 0 "[ . 1 . 2]" 1
25 1 6 ILE HB 1 22 PHE QD . . 4.670 4.019 2.917 4.691 0.021 2 0 "[ . 1 . 2]" 1
26 1 6 ILE HB 1 56 TYR HA . . 4.870 4.704 4.486 4.933 0.063 8 0 "[ . 1 . 2]" 1
27 1 6 ILE MD 1 26 PHE HA . . 3.890 2.772 2.349 3.252 . 0 0 "[ . 1 . 2]" 1
28 1 6 ILE MD 1 26 PHE QB . . 5.280 4.230 3.716 4.835 . 0 0 "[ . 1 . 2]" 1
29 1 6 ILE MD 1 26 PHE QD . . 4.630 3.437 2.377 4.224 . 0 0 "[ . 1 . 2]" 1
30 1 6 ILE MD 1 26 PHE QE . . 5.500 4.001 2.838 4.649 . 0 0 "[ . 1 . 2]" 1
31 1 6 ILE MD 1 56 TYR HA . . 3.370 3.396 3.148 3.475 0.105 4 0 "[ . 1 . 2]" 1
32 1 6 ILE MD 1 56 TYR QE . . 4.800 4.513 3.357 4.906 0.106 20 0 "[ . 1 . 2]" 1
33 1 6 ILE HG12 1 26 PHE QD . . 5.500 5.075 3.938 5.589 0.089 17 0 "[ . 1 . 2]" 1
34 1 6 ILE HG12 1 56 TYR HA . . 2.980 2.291 2.022 2.464 . 0 0 "[ . 1 . 2]" 1
35 1 6 ILE MG 1 22 PHE H . . 5.500 4.492 4.101 4.779 . 0 0 "[ . 1 . 2]" 1
36 1 6 ILE MG 1 22 PHE HB2 . . 4.960 4.143 3.372 4.602 . 0 0 "[ . 1 . 2]" 1
37 1 6 ILE MG 1 22 PHE QD . . 4.830 3.908 3.009 4.539 . 0 0 "[ . 1 . 2]" 1
38 1 6 ILE MG 1 56 TYR HA . . 3.640 2.577 2.237 3.090 . 0 0 "[ . 1 . 2]" 1
39 1 6 ILE MG 1 56 TYR HB2 . . 5.500 5.052 4.727 5.585 0.085 5 0 "[ . 1 . 2]" 1
40 1 7 LYS H 1 56 TYR HA . . 4.380 3.877 3.273 4.435 0.055 17 0 "[ . 1 . 2]" 1
41 1 8 ALA H 1 22 PHE QD . . 5.350 3.848 3.039 4.552 . 0 0 "[ . 1 . 2]" 1
42 1 8 ALA H 1 22 PHE QE . . 5.500 3.936 3.251 4.621 . 0 0 "[ . 1 . 2]" 1
43 1 8 ALA MB 1 22 PHE QD . . 4.070 3.198 2.704 3.659 . 0 0 "[ . 1 . 2]" 1
44 1 8 ALA MB 1 22 PHE QE . . 3.120 2.270 2.059 2.806 . 0 0 "[ . 1 . 2]" 1
45 1 10 LEU MD1 1 36 TYR QD . . 3.950 2.910 2.357 3.617 . 0 0 "[ . 1 . 2]" 1
46 1 10 LEU MD1 1 36 TYR QE . . 3.210 2.520 1.984 3.278 0.068 16 0 "[ . 1 . 2]" 1
47 1 10 LEU MD2 1 36 TYR QD . . 4.500 2.915 2.208 3.703 . 0 0 "[ . 1 . 2]" 1
48 1 10 LEU MD2 1 36 TYR QE . . 3.960 3.276 2.204 4.079 0.119 5 0 "[ . 1 . 2]" 1
49 1 10 LEU MD2 1 62 PHE QE . . 4.020 2.521 2.029 3.138 . 0 0 "[ . 1 . 2]" 1
50 1 10 LEU MD2 1 62 PHE HZ . . 4.850 3.555 2.884 4.558 . 0 0 "[ . 1 . 2]" 1
51 1 11 ILE H 1 12 PHE H . . 4.770 4.273 3.995 4.462 . 0 0 "[ . 1 . 2]" 1
52 1 11 ILE H 1 62 PHE QD . . 5.500 3.592 3.136 4.368 . 0 0 "[ . 1 . 2]" 1
53 1 11 ILE HA 1 12 PHE H . . 2.770 2.226 2.148 2.365 . 0 0 "[ . 1 . 2]" 1
54 1 11 ILE HA 1 12 PHE QD . . 5.500 4.411 3.715 4.973 . 0 0 "[ . 1 . 2]" 1
55 1 11 ILE HB 1 12 PHE H . . 5.500 4.293 3.858 4.493 . 0 0 "[ . 1 . 2]" 1
56 1 11 ILE HB 1 62 PHE H . . 3.820 3.776 3.241 3.904 0.084 3 0 "[ . 1 . 2]" 1
57 1 11 ILE QG 1 12 PHE H . . 4.930 4.279 4.010 4.548 . 0 0 "[ . 1 . 2]" 1
58 1 11 ILE MG 1 12 PHE H . . 3.360 2.824 2.239 3.233 . 0 0 "[ . 1 . 2]" 1
59 1 11 ILE MG 1 62 PHE H . . 5.030 4.038 3.685 4.461 . 0 0 "[ . 1 . 2]" 1
60 1 12 PHE H 1 12 PHE HB2 . . 3.840 2.605 2.410 2.902 . 0 0 "[ . 1 . 2]" 1
61 1 12 PHE H 1 12 PHE QB . . 3.200 2.557 2.378 2.827 . 0 0 "[ . 1 . 2]" 1
62 1 12 PHE H 1 12 PHE HB3 . . 3.840 3.730 3.636 3.892 0.052 2 0 "[ . 1 . 2]" 1
63 1 12 PHE H 1 12 PHE QD . . 4.100 3.168 2.815 3.700 . 0 0 "[ . 1 . 2]" 1
64 1 12 PHE H 1 12 PHE QE . . 5.500 5.006 4.710 5.523 0.023 7 0 "[ . 1 . 2]" 1
65 1 12 PHE H 1 13 ALA H . . 4.840 4.439 4.239 4.546 . 0 0 "[ . 1 . 2]" 1
66 1 12 PHE H 1 16 SER H . . 4.820 3.385 2.955 3.984 . 0 0 "[ . 1 . 2]" 1
67 1 12 PHE H 1 17 THR HA . . 3.890 3.292 2.742 3.944 0.054 20 0 "[ . 1 . 2]" 1
68 1 12 PHE H 1 17 THR MG . . 4.210 3.527 2.899 4.112 . 0 0 "[ . 1 . 2]" 1
69 1 12 PHE H 1 18 GLN H . . 5.230 5.097 4.577 5.294 0.064 4 0 "[ . 1 . 2]" 1
70 1 12 PHE HA 1 12 PHE QD . . 4.030 2.756 2.431 3.311 . 0 0 "[ . 1 . 2]" 1
71 1 12 PHE HA 1 13 ALA H . . 3.150 2.221 2.086 2.327 . 0 0 "[ . 1 . 2]" 1
72 1 12 PHE HA 1 14 ASN H . . 5.230 3.744 3.564 4.022 . 0 0 "[ . 1 . 2]" 1
73 1 12 PHE HA 1 62 PHE H . . 4.060 3.586 2.895 4.139 0.079 3 0 "[ . 1 . 2]" 1
74 1 12 PHE HA 1 62 PHE HB2 . . 3.290 2.328 1.979 2.781 . 0 0 "[ . 1 . 2]" 1
75 1 12 PHE HA 1 62 PHE QD . . 5.500 3.162 2.173 4.358 . 0 0 "[ . 1 . 2]" 1
76 1 12 PHE QB 1 13 ALA H . . 3.190 2.801 2.668 2.947 . 0 0 "[ . 1 . 2]" 1
77 1 12 PHE QB 1 14 ASN H . . 3.280 2.293 2.029 2.599 . 0 0 "[ . 1 . 2]" 1
78 1 12 PHE QB 1 16 SER H . . 4.190 3.008 2.497 4.100 . 0 0 "[ . 1 . 2]" 1
79 1 12 PHE QB 1 16 SER QB . . 4.530 3.010 2.041 4.269 . 0 0 "[ . 1 . 2]" 1
80 1 12 PHE HB2 1 13 ALA H . . 3.800 3.864 3.725 3.883 0.083 13 0 "[ . 1 . 2]" 1
81 1 12 PHE HB2 1 13 ALA MB . . 5.500 5.109 4.999 5.195 . 0 0 "[ . 1 . 2]" 1
82 1 12 PHE HB2 1 14 ASN H . . 3.970 2.933 2.448 3.263 . 0 0 "[ . 1 . 2]" 1
83 1 12 PHE HB2 1 15 GLY H . . 5.500 3.695 3.240 4.476 . 0 0 "[ . 1 . 2]" 1
84 1 12 PHE HB3 1 13 ALA H . . 3.800 2.877 2.720 3.056 . 0 0 "[ . 1 . 2]" 1
85 1 12 PHE HB3 1 13 ALA MB . . 5.500 4.283 4.127 4.493 . 0 0 "[ . 1 . 2]" 1
86 1 12 PHE HB3 1 14 ASN H . . 3.970 2.410 2.080 2.869 . 0 0 "[ . 1 . 2]" 1
87 1 12 PHE HB3 1 15 GLY H . . 5.500 4.403 3.902 5.065 . 0 0 "[ . 1 . 2]" 1
88 1 12 PHE QD 1 13 ALA H . . 4.950 3.992 3.610 4.470 . 0 0 "[ . 1 . 2]" 1
89 1 12 PHE QD 1 16 SER H . . 4.970 4.147 3.768 4.749 . 0 0 "[ . 1 . 2]" 1
90 1 12 PHE QD 1 16 SER HB3 . . 5.490 3.376 2.511 4.864 . 0 0 "[ . 1 . 2]" 1
91 1 12 PHE QD 1 17 THR HA . . 5.500 4.025 2.997 4.860 . 0 0 "[ . 1 . 2]" 1
92 1 12 PHE QD 1 18 GLN H . . 5.500 5.092 4.384 5.520 0.020 5 0 "[ . 1 . 2]" 1
93 1 12 PHE QD 1 44 ASN QB . . 4.190 3.324 2.824 4.041 . 0 0 "[ . 1 . 2]" 1
94 1 12 PHE QD 1 62 PHE H . . 5.320 5.135 4.567 5.401 0.081 7 0 "[ . 1 . 2]" 1
95 1 12 PHE QD 1 62 PHE HB2 . . 5.500 3.395 2.497 3.785 . 0 0 "[ . 1 . 2]" 1
96 1 12 PHE QD 1 62 PHE HB3 . . 5.140 3.929 2.748 4.347 . 0 0 "[ . 1 . 2]" 1
97 1 12 PHE QD 1 62 PHE QD . . 4.080 3.075 2.639 3.491 . 0 0 "[ . 1 . 2]" 1
98 1 12 PHE QD 1 62 PHE QE . . 3.780 3.735 3.373 3.882 0.102 2 0 "[ . 1 . 2]" 1
99 1 12 PHE QE 1 18 GLN H . . 5.500 5.057 4.263 5.584 0.084 5 0 "[ . 1 . 2]" 1
100 1 12 PHE QE 1 18 GLN QB . . 3.870 3.064 2.233 3.507 . 0 0 "[ . 1 . 2]" 1
101 1 12 PHE QE 1 18 GLN HB3 . . 4.620 4.058 2.680 4.710 0.090 14 0 "[ . 1 . 2]" 1
102 1 12 PHE QE 1 18 GLN QE . . 3.930 3.283 1.917 4.044 0.114 2 0 "[ . 1 . 2]" 1
103 1 12 PHE QE 1 18 GLN HG3 . . 5.500 4.532 2.470 5.579 0.079 15 0 "[ . 1 . 2]" 1
104 1 12 PHE QE 1 40 LEU MD1 . . 3.870 2.610 2.242 3.162 . 0 0 "[ . 1 . 2]" 1
105 1 12 PHE QE 1 40 LEU MD2 . . 5.160 3.150 2.399 4.250 . 0 0 "[ . 1 . 2]" 1
106 1 12 PHE QE 1 44 ASN HB3 . . 5.500 4.693 3.882 5.517 0.017 13 0 "[ . 1 . 2]" 1
107 1 12 PHE QE 1 44 ASN QD . . 5.340 2.859 2.391 3.644 . 0 0 "[ . 1 . 2]" 1
108 1 12 PHE QE 1 62 PHE QE . . 4.440 3.013 2.647 3.411 . 0 0 "[ . 1 . 2]" 1
109 1 12 PHE HZ 1 18 GLN QB . . 4.790 4.352 3.342 4.863 0.073 20 0 "[ . 1 . 2]" 1
110 1 12 PHE HZ 1 40 LEU MD1 . . 3.220 2.249 2.081 2.517 . 0 0 "[ . 1 . 2]" 1
111 1 12 PHE HZ 1 40 LEU MD2 . . 5.500 2.862 2.268 4.382 . 0 0 "[ . 1 . 2]" 1
112 1 12 PHE HZ 1 62 PHE QE . . 5.500 4.234 3.636 4.961 . 0 0 "[ . 1 . 2]" 1
113 1 13 ALA H 1 62 PHE H . . 5.180 4.543 4.223 5.215 0.035 3 0 "[ . 1 . 2]" 1
114 1 13 ALA H 1 62 PHE HB2 . . 4.400 3.007 2.638 3.814 . 0 0 "[ . 1 . 2]" 1
115 1 13 ALA H 1 62 PHE HB3 . . 4.420 3.718 3.216 4.201 . 0 0 "[ . 1 . 2]" 1
116 1 20 ALA H 1 22 PHE QE . . 5.500 4.948 4.421 5.556 0.056 11 0 "[ . 1 . 2]" 1
117 1 20 ALA MB 1 22 PHE QD . . 4.720 3.833 3.335 4.453 . 0 0 "[ . 1 . 2]" 1
118 1 20 ALA MB 1 22 PHE QE . . 3.240 2.479 2.110 3.277 0.037 17 0 "[ . 1 . 2]" 1
119 1 20 ALA MB 1 22 PHE HZ . . 3.680 2.970 2.400 3.363 . 0 0 "[ . 1 . 2]" 1
120 1 20 ALA MB 1 36 TYR HB3 . . 5.500 4.561 4.001 5.104 . 0 0 "[ . 1 . 2]" 1
121 1 20 ALA MB 1 36 TYR QD . . 4.350 3.500 2.555 4.028 . 0 0 "[ . 1 . 2]" 1
122 1 20 ALA MB 1 36 TYR QE . . 3.780 3.195 2.217 3.898 0.118 16 0 "[ . 1 . 2]" 1
123 1 21 GLU H 1 22 PHE H . . 5.500 4.263 4.084 4.377 . 0 0 "[ . 1 . 2]" 1
124 1 21 GLU HA 1 22 PHE H . . 2.920 2.187 2.109 2.329 . 0 0 "[ . 1 . 2]" 1
125 1 21 GLU HA 1 22 PHE HA . . 5.220 4.453 4.410 4.510 . 0 0 "[ . 1 . 2]" 1
126 1 21 GLU HA 1 22 PHE QD . . 4.140 3.242 2.638 4.062 . 0 0 "[ . 1 . 2]" 1
127 1 21 GLU QB 1 22 PHE H . . 3.520 3.040 2.553 3.562 0.042 10 0 "[ . 1 . 2]" 1
128 1 21 GLU QB 1 22 PHE HA . . 5.500 4.495 4.297 4.733 . 0 0 "[ . 1 . 2]" 1
129 1 21 GLU QG 1 22 PHE H . . 5.340 4.158 3.977 4.446 . 0 0 "[ . 1 . 2]" 1
130 1 22 PHE H 1 22 PHE HB2 . . 3.580 2.572 2.402 2.849 . 0 0 "[ . 1 . 2]" 1
131 1 22 PHE H 1 22 PHE HB3 . . 3.900 3.725 3.629 3.874 . 0 0 "[ . 1 . 2]" 1
132 1 22 PHE H 1 22 PHE QD . . 3.230 2.704 2.491 3.086 . 0 0 "[ . 1 . 2]" 1
133 1 22 PHE H 1 22 PHE QE . . 4.670 4.732 4.696 4.759 0.089 6 0 "[ . 1 . 2]" 1
134 1 22 PHE H 1 29 ALA MB . . 5.420 4.268 3.937 4.628 . 0 0 "[ . 1 . 2]" 1
135 1 22 PHE H 1 33 ALA MB . . 5.500 5.297 4.791 5.572 0.072 18 0 "[ . 1 . 2]" 1
136 1 22 PHE HA 1 22 PHE QD . . 3.440 3.015 2.667 3.280 . 0 0 "[ . 1 . 2]" 1
137 1 22 PHE HA 1 23 GLU H . . 2.620 2.271 2.174 2.399 . 0 0 "[ . 1 . 2]" 1
138 1 22 PHE HA 1 23 GLU HA . . 4.700 4.511 4.444 4.557 . 0 0 "[ . 1 . 2]" 1
139 1 22 PHE HA 1 23 GLU HB2 . . 4.840 4.470 4.240 4.899 0.059 12 0 "[ . 1 . 2]" 1
140 1 22 PHE HB2 1 23 GLU H . . 4.110 3.937 3.652 4.165 0.055 8 0 "[ . 1 . 2]" 1
141 1 22 PHE HB2 1 29 ALA HA . . 5.300 3.295 2.817 3.758 . 0 0 "[ . 1 . 2]" 1
142 1 22 PHE HB2 1 29 ALA MB . . 3.780 2.574 2.252 3.133 . 0 0 "[ . 1 . 2]" 1
143 1 22 PHE HB2 1 32 GLU HB2 . . 5.330 4.287 3.480 5.109 . 0 0 "[ . 1 . 2]" 1
144 1 22 PHE HB2 1 33 ALA MB . . 5.170 4.051 3.373 4.454 . 0 0 "[ . 1 . 2]" 1
145 1 22 PHE HB3 1 23 GLU H . . 3.710 2.961 2.603 3.354 . 0 0 "[ . 1 . 2]" 1
146 1 22 PHE HB3 1 29 ALA H . . 5.500 5.441 5.048 5.569 0.069 15 0 "[ . 1 . 2]" 1
147 1 22 PHE HB3 1 29 ALA HA . . 3.840 2.700 2.356 3.045 . 0 0 "[ . 1 . 2]" 1
148 1 22 PHE HB3 1 29 ALA MB . . 4.140 3.004 2.486 3.560 . 0 0 "[ . 1 . 2]" 1
149 1 22 PHE HB3 1 33 ALA H . . 5.010 4.963 4.461 5.083 0.073 1 0 "[ . 1 . 2]" 1
150 1 22 PHE QD 1 29 ALA HA . . 5.500 4.116 3.522 4.516 . 0 0 "[ . 1 . 2]" 1
151 1 22 PHE QD 1 29 ALA MB . . 5.230 4.167 3.699 4.771 . 0 0 "[ . 1 . 2]" 1
152 1 22 PHE QD 1 32 GLU HB2 . . 4.750 3.003 2.496 3.633 . 0 0 "[ . 1 . 2]" 1
153 1 22 PHE QD 1 33 ALA HA . . 4.120 4.007 3.495 4.205 0.085 8 0 "[ . 1 . 2]" 1
154 1 22 PHE QD 1 33 ALA MB . . 3.360 3.060 2.699 3.462 0.102 4 0 "[ . 1 . 2]" 1
155 1 22 PHE QE 1 32 GLU HB2 . . 5.080 3.955 3.376 4.379 . 0 0 "[ . 1 . 2]" 1
156 1 22 PHE QE 1 33 ALA HA . . 3.800 2.831 2.356 3.152 . 0 0 "[ . 1 . 2]" 1
157 1 22 PHE QE 1 33 ALA MB . . 3.790 3.009 2.731 3.407 . 0 0 "[ . 1 . 2]" 1
158 1 22 PHE QE 1 36 TYR H . . 5.500 4.721 4.339 5.028 . 0 0 "[ . 1 . 2]" 1
159 1 22 PHE QE 1 36 TYR HA . . 5.500 5.379 4.915 5.590 0.090 1 0 "[ . 1 . 2]" 1
160 1 22 PHE QE 1 36 TYR HB3 . . 4.210 3.861 3.690 4.067 . 0 0 "[ . 1 . 2]" 1
161 1 22 PHE QE 1 60 ILE MD . . 5.500 4.767 4.354 5.391 . 0 0 "[ . 1 . 2]" 1
162 1 22 PHE HZ 1 33 ALA HA . . 4.030 2.917 2.513 3.714 . 0 0 "[ . 1 . 2]" 1
163 1 22 PHE HZ 1 36 TYR H . . 5.500 4.504 4.105 4.863 . 0 0 "[ . 1 . 2]" 1
164 1 22 PHE HZ 1 36 TYR HA . . 5.500 5.039 4.727 5.445 . 0 0 "[ . 1 . 2]" 1
165 1 22 PHE HZ 1 36 TYR HB3 . . 4.260 2.831 2.584 3.117 . 0 0 "[ . 1 . 2]" 1
166 1 22 PHE HZ 1 36 TYR QD . . 3.200 3.185 2.455 3.301 0.101 6 0 "[ . 1 . 2]" 1
167 1 25 THR H 1 26 PHE H . . 5.330 4.637 4.523 4.685 . 0 0 "[ . 1 . 2]" 1
168 1 25 THR HA 1 26 PHE H . . 3.430 2.474 2.347 2.576 . 0 0 "[ . 1 . 2]" 1
169 1 25 THR HA 1 26 PHE HA . . 4.430 4.340 4.262 4.405 . 0 0 "[ . 1 . 2]" 1
170 1 25 THR HA 1 26 PHE QB . . 4.890 4.212 4.039 4.364 . 0 0 "[ . 1 . 2]" 1
171 1 25 THR HB 1 26 PHE H . . 3.390 2.473 2.299 2.768 . 0 0 "[ . 1 . 2]" 1
172 1 25 THR HB 1 26 PHE HA . . 5.500 4.950 4.796 5.102 . 0 0 "[ . 1 . 2]" 1
173 1 25 THR HB 1 26 PHE QB . . 5.150 3.970 3.748 4.178 . 0 0 "[ . 1 . 2]" 1
174 1 25 THR MG 1 26 PHE H . . 4.280 3.804 3.475 4.004 . 0 0 "[ . 1 . 2]" 1
175 1 26 PHE H 1 26 PHE QB . . 2.850 2.148 2.085 2.212 . 0 0 "[ . 1 . 2]" 1
176 1 26 PHE H 1 26 PHE QD . . 5.500 4.137 3.972 4.211 . 0 0 "[ . 1 . 2]" 1
177 1 26 PHE H 1 27 GLU H . . 3.720 2.865 2.605 3.123 . 0 0 "[ . 1 . 2]" 1
178 1 26 PHE H 1 28 GLU H . . 5.500 4.219 3.979 4.397 . 0 0 "[ . 1 . 2]" 1
179 1 26 PHE HA 1 26 PHE QB . . 2.770 2.381 2.338 2.474 . 0 0 "[ . 1 . 2]" 1
180 1 26 PHE HA 1 26 PHE QD . . 3.950 2.963 2.385 3.240 . 0 0 "[ . 1 . 2]" 1
181 1 26 PHE HA 1 29 ALA H . . 5.500 3.994 3.709 4.382 . 0 0 "[ . 1 . 2]" 1
182 1 26 PHE HA 1 29 ALA MB . . 3.780 3.407 2.873 3.890 0.110 8 0 "[ . 1 . 2]" 1
183 1 26 PHE HA 1 30 THR H . . 5.500 4.864 4.552 5.276 . 0 0 "[ . 1 . 2]" 1
184 1 26 PHE QB 1 27 GLU H . . 3.300 2.854 2.392 3.379 0.079 11 0 "[ . 1 . 2]" 1
185 1 26 PHE QD 1 27 GLU H . . 5.460 3.843 2.982 4.858 . 0 0 "[ . 1 . 2]" 1
186 1 26 PHE QD 1 27 GLU HA . . 4.950 3.787 2.950 5.024 0.074 8 0 "[ . 1 . 2]" 1
187 1 26 PHE HZ 1 55 GLY HA2 . . 5.100 4.882 3.803 5.184 0.084 17 0 "[ . 1 . 2]" 1
188 1 26 PHE HZ 1 55 GLY QA . . 4.310 3.396 2.154 4.013 . 0 0 "[ . 1 . 2]" 1
189 1 26 PHE HZ 1 55 GLY HA3 . . 5.100 3.473 2.166 4.179 . 0 0 "[ . 1 . 2]" 1
190 1 30 THR HA 1 34 TYR H . . 4.930 4.310 3.823 4.703 . 0 0 "[ . 1 . 2]" 1
191 1 30 THR MG 1 34 TYR QD . . 3.350 3.163 2.444 3.459 0.109 11 0 "[ . 1 . 2]" 1
192 1 30 THR MG 1 34 TYR QE . . 3.010 2.406 2.093 2.929 . 0 0 "[ . 1 . 2]" 1
193 1 31 SER HA 1 34 TYR H . . 4.210 3.353 2.949 3.791 . 0 0 "[ . 1 . 2]" 1
194 1 31 SER HA 1 34 TYR HB2 . . 4.690 3.059 2.374 3.782 . 0 0 "[ . 1 . 2]" 1
195 1 31 SER HA 1 34 TYR QD . . 3.930 3.066 2.262 3.995 0.065 12 0 "[ . 1 . 2]" 1
196 1 32 GLU HA 1 34 TYR H . . 4.720 4.476 3.960 4.771 0.051 2 0 "[ . 1 . 2]" 1
197 1 33 ALA H 1 34 TYR H . . 3.180 2.799 2.599 2.982 . 0 0 "[ . 1 . 2]" 1
198 1 33 ALA HA 1 36 TYR H . . 4.000 3.569 3.180 4.044 0.044 17 0 "[ . 1 . 2]" 1
199 1 33 ALA HA 1 36 TYR HB3 . . 4.220 2.920 2.475 3.687 . 0 0 "[ . 1 . 2]" 1
200 1 33 ALA HA 1 36 TYR QD . . 5.010 4.338 3.901 4.952 . 0 0 "[ . 1 . 2]" 1
201 1 33 ALA MB 1 34 TYR H . . 3.330 2.604 2.410 3.004 . 0 0 "[ . 1 . 2]" 1
202 1 33 ALA MB 1 34 TYR HA . . 4.630 3.918 3.828 4.103 . 0 0 "[ . 1 . 2]" 1
203 1 33 ALA MB 1 36 TYR H . . 5.500 4.689 4.352 5.052 . 0 0 "[ . 1 . 2]" 1
204 1 34 TYR H 1 34 TYR HB2 . . 3.390 2.540 2.436 2.725 . 0 0 "[ . 1 . 2]" 1
205 1 34 TYR H 1 34 TYR QD . . 3.700 3.203 2.850 3.533 . 0 0 "[ . 1 . 2]" 1
206 1 34 TYR H 1 35 ALA H . . 3.280 2.588 2.177 2.738 . 0 0 "[ . 1 . 2]" 1
207 1 34 TYR H 1 35 ALA HA . . 5.340 5.216 4.835 5.315 . 0 0 "[ . 1 . 2]" 1
208 1 34 TYR H 1 35 ALA MB . . 5.130 4.280 3.934 4.403 . 0 0 "[ . 1 . 2]" 1
209 1 34 TYR HA 1 34 TYR QD . . 3.060 2.221 2.139 2.352 . 0 0 "[ . 1 . 2]" 1
210 1 34 TYR HA 1 34 TYR QE . . 4.420 4.476 4.249 4.514 0.094 19 0 "[ . 1 . 2]" 1
211 1 34 TYR HA 1 37 ALA H . . 4.020 3.293 3.016 3.466 . 0 0 "[ . 1 . 2]" 1
212 1 34 TYR HA 1 37 ALA MB . . 3.130 2.662 2.243 2.953 . 0 0 "[ . 1 . 2]" 1
213 1 34 TYR HA 1 38 ASP H . . 5.500 4.214 3.877 4.780 . 0 0 "[ . 1 . 2]" 1
214 1 34 TYR HA 1 47 TRP HH2 . . 4.550 3.795 3.264 4.640 0.090 4 0 "[ . 1 . 2]" 1
215 1 34 TYR HA 1 47 TRP HZ2 . . 4.810 4.180 3.533 4.856 0.046 4 0 "[ . 1 . 2]" 1
216 1 34 TYR HA 1 60 ILE MD . . 4.110 3.826 3.179 4.211 0.101 2 0 "[ . 1 . 2]" 1
217 1 34 TYR HB2 1 35 ALA H . . 3.670 2.921 2.766 3.059 . 0 0 "[ . 1 . 2]" 1
218 1 34 TYR HB2 1 47 TRP HZ2 . . 5.500 5.363 4.474 5.581 0.081 16 0 "[ . 1 . 2]" 1
219 1 34 TYR QD 1 35 ALA H . . 5.500 4.596 4.277 4.748 . 0 0 "[ . 1 . 2]" 1
220 1 34 TYR QD 1 47 TRP HH2 . . 3.750 3.256 2.416 3.832 0.082 6 0 "[ . 1 . 2]" 1
221 1 34 TYR QD 1 49 VAL HB . . 4.730 4.612 4.316 4.824 0.094 8 0 "[ . 1 . 2]" 1
222 1 34 TYR QD 1 49 VAL MG1 . . 4.600 3.702 3.313 4.174 . 0 0 "[ . 1 . 2]" 1
223 1 34 TYR QD 1 49 VAL QG . . 4.010 3.199 2.659 3.583 . 0 0 "[ . 1 . 2]" 1
224 1 34 TYR QD 1 49 VAL MG2 . . 4.600 3.571 2.717 4.079 . 0 0 "[ . 1 . 2]" 1
225 1 34 TYR QD 1 58 LEU MD2 . . 5.500 4.829 4.114 5.627 0.127 7 0 "[ . 1 . 2]" 1
226 1 34 TYR QD 1 60 ILE MD . . 3.620 3.505 2.456 3.751 0.131 19 0 "[ . 1 . 2]" 1
227 1 34 TYR QE 1 49 VAL HB . . 4.290 3.788 2.900 4.332 0.042 8 0 "[ . 1 . 2]" 1
228 1 34 TYR QE 1 49 VAL MG1 . . 3.940 2.530 2.084 3.280 . 0 0 "[ . 1 . 2]" 1
229 1 34 TYR QE 1 49 VAL QG . . 3.150 2.104 1.867 2.398 . 0 0 "[ . 1 . 2]" 1
230 1 34 TYR QE 1 49 VAL MG2 . . 3.940 2.314 2.102 2.894 . 0 0 "[ . 1 . 2]" 1
231 1 34 TYR QE 1 58 LEU MD1 . . 3.970 3.016 2.148 4.065 0.095 16 0 "[ . 1 . 2]" 1
232 1 34 TYR QE 1 58 LEU MD2 . . 5.310 3.158 2.152 4.430 . 0 0 "[ . 1 . 2]" 1
233 1 34 TYR QE 1 60 ILE MD . . 4.420 4.084 2.893 4.528 0.108 12 0 "[ . 1 . 2]" 1
234 1 35 ALA MB 1 36 TYR HB3 . . 5.070 4.733 4.441 5.014 . 0 0 "[ . 1 . 2]" 1
235 1 36 TYR H 1 36 TYR HB3 . . 3.250 2.494 2.284 2.640 . 0 0 "[ . 1 . 2]" 1
236 1 36 TYR H 1 36 TYR QD . . 4.470 4.173 4.100 4.256 . 0 0 "[ . 1 . 2]" 1
237 1 36 TYR H 1 37 ALA MB . . 4.540 4.347 4.177 4.426 . 0 0 "[ . 1 . 2]" 1
238 1 36 TYR HA 1 36 TYR QD . . 3.200 2.664 2.103 3.242 0.042 11 0 "[ . 1 . 2]" 1
239 1 36 TYR HA 1 39 THR H . . 3.810 3.689 3.415 3.853 0.043 4 0 "[ . 1 . 2]" 1
240 1 36 TYR HA 1 39 THR HB . . 4.010 3.927 3.142 4.096 0.086 16 0 "[ . 1 . 2]" 1
241 1 36 TYR HA 1 39 THR MG . . 3.120 2.760 2.070 3.217 0.097 11 0 "[ . 1 . 2]" 1
242 1 36 TYR HB3 1 37 ALA H . . 4.130 2.838 2.561 3.089 . 0 0 "[ . 1 . 2]" 1
243 1 36 TYR HB3 1 39 THR MG . . 5.500 5.006 4.455 5.432 . 0 0 "[ . 1 . 2]" 1
244 1 36 TYR QD 1 37 ALA H . . 4.370 3.966 2.919 4.445 0.075 12 0 "[ . 1 . 2]" 1
245 1 36 TYR QD 1 39 THR MG . . 4.840 3.601 2.540 4.364 . 0 0 "[ . 1 . 2]" 1
246 1 36 TYR QD 1 40 LEU MD1 . . 3.820 3.382 2.744 3.830 0.010 20 0 "[ . 1 . 2]" 1
247 1 36 TYR QD 1 40 LEU MD2 . . 5.500 5.128 4.204 5.523 0.023 17 0 "[ . 1 . 2]" 1
248 1 36 TYR QE 1 40 LEU MD1 . . 3.160 2.966 2.451 3.272 0.112 19 0 "[ . 1 . 2]" 1
249 1 36 TYR QE 1 40 LEU MD2 . . 5.500 4.350 3.007 4.921 . 0 0 "[ . 1 . 2]" 1
250 1 37 ALA HA 1 62 PHE QE . . 4.350 4.057 3.715 4.383 0.033 7 0 "[ . 1 . 2]" 1
251 1 37 ALA HA 1 62 PHE HZ . . 3.390 3.009 2.393 3.453 0.063 7 0 "[ . 1 . 2]" 1
252 1 37 ALA MB 1 47 TRP HD1 . . 4.100 3.911 3.391 4.186 0.086 7 0 "[ . 1 . 2]" 1
253 1 37 ALA MB 1 47 TRP HE1 . . 4.160 3.285 2.751 3.673 . 0 0 "[ . 1 . 2]" 1
254 1 37 ALA MB 1 47 TRP HZ2 . . 4.590 3.167 2.417 4.197 . 0 0 "[ . 1 . 2]" 1
255 1 37 ALA MB 1 62 PHE QE . . 5.500 3.558 2.520 4.290 . 0 0 "[ . 1 . 2]" 1
256 1 37 ALA MB 1 62 PHE HZ . . 4.000 3.230 2.450 4.023 0.023 15 0 "[ . 1 . 2]" 1
257 1 38 ASP H 1 47 TRP HE1 . . 4.500 4.367 3.983 4.583 0.083 4 0 "[ . 1 . 2]" 1
258 1 38 ASP H 1 47 TRP HZ2 . . 5.500 4.085 3.120 5.515 0.015 9 0 "[ . 1 . 2]" 1
259 1 38 ASP HA 1 47 TRP HE1 . . 3.240 2.869 2.422 3.320 0.080 9 0 "[ . 1 . 2]" 1
260 1 40 LEU H 1 47 TRP HE1 . . 5.500 5.229 4.254 5.569 0.069 4 0 "[ . 1 . 2]" 1
261 1 40 LEU H 1 62 PHE HZ . . 4.970 4.310 3.897 4.572 . 0 0 "[ . 1 . 2]" 1
262 1 40 LEU HB3 1 62 PHE HZ . . 4.430 3.001 2.385 3.681 . 0 0 "[ . 1 . 2]" 1
263 1 40 LEU MD1 1 62 PHE HZ . . 3.950 2.839 2.278 3.736 . 0 0 "[ . 1 . 2]" 1
264 1 41 GLU H 1 47 TRP HE1 . . 5.500 4.208 3.244 4.933 . 0 0 "[ . 1 . 2]" 1
265 1 41 GLU HB2 1 47 TRP HD1 . . 3.290 3.000 2.232 3.363 0.073 16 0 "[ . 1 . 2]" 1
266 1 41 GLU HB2 1 47 TRP HE1 . . 3.760 2.471 1.850 3.828 0.068 2 0 "[ . 1 . 2]" 1
267 1 41 GLU QG 1 47 TRP HD1 . . 3.520 2.834 2.455 3.591 0.071 2 0 "[ . 1 . 2]" 1
268 1 41 GLU QG 1 47 TRP HE1 . . 4.040 3.035 2.389 3.702 . 0 0 "[ . 1 . 2]" 1
269 1 44 ASN QB 1 62 PHE HB2 . . 4.890 4.256 3.834 4.746 . 0 0 "[ . 1 . 2]" 1
270 1 44 ASN QB 1 62 PHE HB3 . . 4.840 3.329 2.854 3.893 . 0 0 "[ . 1 . 2]" 1
271 1 44 ASN QB 1 62 PHE QD . . 4.290 2.635 2.134 3.395 . 0 0 "[ . 1 . 2]" 1
272 1 44 ASN QB 1 62 PHE HZ . . 5.340 4.488 3.920 5.081 . 0 0 "[ . 1 . 2]" 1
273 1 44 ASN HB3 1 62 PHE HB3 . . 5.500 3.485 2.913 4.275 . 0 0 "[ . 1 . 2]" 1
274 1 44 ASN HB3 1 62 PHE QD . . 4.880 3.098 2.435 4.186 . 0 0 "[ . 1 . 2]" 1
275 1 45 GLY H 1 62 PHE QD . . 5.500 3.670 2.494 5.192 . 0 0 "[ . 1 . 2]" 1
276 1 46 GLU HA 1 47 TRP H . . 2.730 2.377 2.219 2.547 . 0 0 "[ . 1 . 2]" 1
277 1 46 GLU HA 1 47 TRP HD1 . . 4.600 3.438 3.113 4.111 . 0 0 "[ . 1 . 2]" 1
278 1 46 GLU HA 1 47 TRP HE1 . . 5.500 4.723 4.076 5.497 . 0 0 "[ . 1 . 2]" 1
279 1 46 GLU QB 1 47 TRP H . . 3.220 2.488 2.326 2.633 . 0 0 "[ . 1 . 2]" 1
280 1 46 GLU HB3 1 47 TRP H . . 3.820 2.936 2.408 3.878 0.058 7 0 "[ . 1 . 2]" 1
281 1 46 GLU QG 1 47 TRP H . . 3.930 3.556 3.133 3.760 . 0 0 "[ . 1 . 2]" 1
282 1 46 GLU HG3 1 47 TRP H . . 4.610 4.138 3.210 4.678 0.068 20 0 "[ . 1 . 2]" 1
283 1 47 TRP H 1 47 TRP HD1 . . 4.010 3.426 3.094 4.014 0.004 9 0 "[ . 1 . 2]" 1
284 1 47 TRP H 1 47 TRP HE1 . . 5.230 4.651 4.182 5.280 0.050 9 0 "[ . 1 . 2]" 1
285 1 47 TRP H 1 47 TRP HE3 . . 5.420 4.388 4.038 4.578 . 0 0 "[ . 1 . 2]" 1
286 1 47 TRP H 1 48 THR H . . 5.420 4.396 4.330 4.571 . 0 0 "[ . 1 . 2]" 1
287 1 47 TRP H 1 63 ALA H . . 5.500 4.771 4.233 5.544 0.044 7 0 "[ . 1 . 2]" 1
288 1 47 TRP HA 1 48 THR H . . 2.950 2.403 2.281 2.558 . 0 0 "[ . 1 . 2]" 1
289 1 47 TRP HA 1 60 ILE MG . . 4.760 4.590 4.209 4.845 0.085 4 0 "[ . 1 . 2]" 1
290 1 47 TRP HA 1 62 PHE HA . . 3.320 2.260 2.048 2.519 . 0 0 "[ . 1 . 2]" 1
291 1 47 TRP HA 1 62 PHE HB3 . . 5.500 4.527 4.182 4.757 . 0 0 "[ . 1 . 2]" 1
292 1 47 TRP HA 1 63 ALA H . . 3.850 2.702 2.127 3.389 . 0 0 "[ . 1 . 2]" 1
293 1 47 TRP QB 1 47 TRP HD1 . . 3.420 2.527 2.416 2.606 . 0 0 "[ . 1 . 2]" 1
294 1 47 TRP QB 1 48 THR H . . 3.160 2.375 2.137 2.528 . 0 0 "[ . 1 . 2]" 1
295 1 47 TRP QB 1 60 ILE MG . . 3.430 2.577 2.202 3.021 . 0 0 "[ . 1 . 2]" 1
296 1 47 TRP QB 1 62 PHE HA . . 3.550 2.346 2.095 2.797 . 0 0 "[ . 1 . 2]" 1
297 1 47 TRP QB 1 62 PHE QD . . 5.340 2.706 2.234 3.151 . 0 0 "[ . 1 . 2]" 1
298 1 47 TRP HB3 1 48 THR H . . 3.760 3.647 3.461 3.778 0.018 4 0 "[ . 1 . 2]" 1
299 1 47 TRP HB3 1 60 ILE MG . . 4.150 3.665 3.213 4.109 . 0 0 "[ . 1 . 2]" 1
300 1 47 TRP HD1 1 60 ILE MG . . 5.420 4.839 4.256 5.495 0.075 19 0 "[ . 1 . 2]" 1
301 1 47 TRP HD1 1 62 PHE QE . . 3.910 2.696 2.275 3.933 0.023 11 0 "[ . 1 . 2]" 1
302 1 47 TRP HD1 1 62 PHE HZ . . 4.500 4.035 2.954 4.569 0.069 13 0 "[ . 1 . 2]" 1
303 1 47 TRP HE3 1 48 THR H . . 4.050 3.302 3.000 3.737 . 0 0 "[ . 1 . 2]" 1
304 1 47 TRP HE3 1 48 THR HA . . 3.890 3.024 2.350 3.494 . 0 0 "[ . 1 . 2]" 1
305 1 47 TRP HE3 1 49 VAL HB . . 4.960 3.208 2.649 4.597 . 0 0 "[ . 1 . 2]" 1
306 1 47 TRP HE3 1 49 VAL QG . . 4.950 3.180 2.143 3.600 . 0 0 "[ . 1 . 2]" 1
307 1 47 TRP HE3 1 60 ILE MG . . 4.250 2.987 2.301 4.263 0.013 3 0 "[ . 1 . 2]" 1
308 1 47 TRP HH2 1 49 VAL QG . . 5.150 3.686 3.278 3.956 . 0 0 "[ . 1 . 2]" 1
309 1 47 TRP HZ3 1 49 VAL HB . . 3.870 2.852 2.188 3.938 0.068 18 0 "[ . 1 . 2]" 1
310 1 47 TRP HZ3 1 49 VAL MG1 . . 4.700 2.502 2.046 4.415 . 0 0 "[ . 1 . 2]" 1
311 1 47 TRP HZ3 1 49 VAL QG . . 3.440 2.168 1.996 2.590 . 0 0 "[ . 1 . 2]" 1
312 1 47 TRP HZ3 1 49 VAL MG2 . . 4.700 3.589 2.000 4.481 . 0 0 "[ . 1 . 2]" 1
313 1 48 THR H 1 62 PHE HA . . 4.280 3.543 3.151 3.884 . 0 0 "[ . 1 . 2]" 1
314 1 51 VAL QG 1 56 TYR H . . 5.220 4.658 4.381 4.955 . 0 0 "[ . 1 . 2]" 1
315 1 52 ALA H 1 56 TYR H . . 5.200 5.163 4.664 5.276 0.076 6 0 "[ . 1 . 2]" 1
316 1 53 ASP QB 1 56 TYR H . . 3.920 3.151 2.788 3.691 . 0 0 "[ . 1 . 2]" 1
317 1 53 ASP HB3 1 56 TYR H . . 4.620 3.502 2.816 4.425 . 0 0 "[ . 1 . 2]" 1
318 1 54 GLU QB 1 56 TYR H . . 5.100 3.541 3.013 4.098 . 0 0 "[ . 1 . 2]" 1
319 1 54 GLU QB 1 56 TYR QD . . 4.750 2.760 2.175 3.651 . 0 0 "[ . 1 . 2]" 1
320 1 54 GLU QB 1 56 TYR QE . . 3.660 2.764 2.309 3.421 . 0 0 "[ . 1 . 2]" 1
321 1 54 GLU QG 1 56 TYR QD . . 5.500 4.259 2.907 5.226 . 0 0 "[ . 1 . 2]" 1
322 1 56 TYR H 1 56 TYR HB2 . . 3.330 2.509 2.371 2.656 . 0 0 "[ . 1 . 2]" 1
323 1 56 TYR H 1 56 TYR QD . . 3.840 2.881 2.101 3.401 . 0 0 "[ . 1 . 2]" 1
324 1 56 TYR HA 1 56 TYR QD . . 3.940 2.591 2.350 3.216 . 0 0 "[ . 1 . 2]" 1
325 1 56 TYR HA 1 56 TYR QE . . 4.850 4.626 4.486 4.884 0.034 8 0 "[ . 1 . 2]" 1
326 1 56 TYR HA 1 58 LEU MD2 . . 5.500 5.300 4.013 5.590 0.090 5 0 "[ . 1 . 2]" 1
327 1 56 TYR HB2 1 57 THR H . . 4.130 3.464 3.097 3.766 . 0 0 "[ . 1 . 2]" 1
328 1 56 TYR HB2 1 57 THR HB . . 5.070 4.792 4.238 5.111 0.041 8 0 "[ . 1 . 2]" 1
329 1 60 ILE MD 1 62 PHE HZ . . 5.500 5.295 4.577 5.598 0.098 19 0 "[ . 1 . 2]" 1
330 1 60 ILE MG 1 62 PHE QD . . 5.500 3.456 2.275 4.492 . 0 0 "[ . 1 . 2]" 1
331 1 60 ILE MG 1 62 PHE QE . . 4.500 3.204 2.069 4.344 . 0 0 "[ . 1 . 2]" 1
332 1 60 ILE MG 1 62 PHE HZ . . 4.930 4.152 3.503 4.771 . 0 0 "[ . 1 . 2]" 1
333 1 61 GLU H 1 62 PHE H . . 4.960 4.230 4.029 4.430 . 0 0 "[ . 1 . 2]" 1
334 1 61 GLU HA 1 62 PHE H . . 2.860 2.232 2.139 2.357 . 0 0 "[ . 1 . 2]" 1
335 1 61 GLU HA 1 62 PHE HB2 . . 4.700 4.476 4.316 4.628 . 0 0 "[ . 1 . 2]" 1
336 1 61 GLU HA 1 62 PHE QD . . 5.500 3.987 3.190 4.564 . 0 0 "[ . 1 . 2]" 1
337 1 61 GLU QB 1 62 PHE H . . 4.040 3.855 3.557 4.053 0.013 3 0 "[ . 1 . 2]" 1
338 1 61 GLU QG 1 62 PHE H . . 4.250 3.001 2.465 3.483 . 0 0 "[ . 1 . 2]" 1
339 1 61 GLU HG3 1 62 PHE H . . 4.990 3.374 2.706 5.058 0.068 2 0 "[ . 1 . 2]" 1
340 1 62 PHE H 1 62 PHE HB2 . . 3.560 2.308 2.215 2.429 . 0 0 "[ . 1 . 2]" 1
341 1 62 PHE H 1 62 PHE HB3 . . 3.960 3.564 3.484 3.639 . 0 0 "[ . 1 . 2]" 1
342 1 62 PHE H 1 62 PHE QD . . 3.620 2.780 2.388 3.262 . 0 0 "[ . 1 . 2]" 1
343 1 62 PHE H 1 62 PHE QE . . 5.060 4.940 4.632 5.150 0.090 6 0 "[ . 1 . 2]" 1
344 1 62 PHE HA 1 63 ALA H . . 2.920 2.264 2.072 2.420 . 0 0 "[ . 1 . 2]" 1
345 1 62 PHE HA 1 64 GLY H . . 4.280 4.176 3.804 4.350 0.070 17 0 "[ . 1 . 2]" 1
346 1 62 PHE HB2 1 63 ALA H . . 4.850 4.119 3.817 4.398 . 0 0 "[ . 1 . 2]" 1
347 1 62 PHE HB2 1 64 GLY H . . 5.500 4.371 3.839 5.360 . 0 0 "[ . 1 . 2]" 1
348 1 62 PHE HB3 1 63 ALA H . . 4.100 2.935 2.477 3.494 . 0 0 "[ . 1 . 2]" 1
349 1 62 PHE HB3 1 64 GLY H . . 3.910 2.946 2.629 3.700 . 0 0 "[ . 1 . 2]" 1
350 1 62 PHE QD 1 63 ALA H . . 5.500 3.706 3.251 4.479 . 0 0 "[ . 1 . 2]" 1
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