NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
557597 |
2lyp   |
17895 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lyp
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 331
_Distance_constraint_stats_list.Viol_count 636
_Distance_constraint_stats_list.Viol_total 1155.461
_Distance_constraint_stats_list.Viol_max 0.575
_Distance_constraint_stats_list.Viol_rms 0.0370
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0087
_Distance_constraint_stats_list.Viol_average_violations_only 0.0908
_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 0.445 0.216 5 0 "[ . 1 . 2]"
1 2 ILE 3.964 0.307 14 0 "[ . 1 . 2]"
1 3 ILE 3.462 0.404 20 0 "[ . 1 . 2]"
1 4 ASN 1.128 0.229 10 0 "[ . 1 . 2]"
1 5 ASN 1.098 0.153 16 0 "[ . 1 . 2]"
1 6 LEU 4.919 0.321 16 0 "[ . 1 . 2]"
1 7 LYS 1.320 0.241 2 0 "[ . 1 . 2]"
1 8 LEU 1.444 0.208 19 0 "[ . 1 . 2]"
1 9 ILE 6.419 0.296 17 0 "[ . 1 . 2]"
1 10 ARG 5.178 0.321 16 0 "[ . 1 . 2]"
1 11 GLU 1.459 0.270 1 0 "[ . 1 . 2]"
1 12 LYS 0.581 0.100 11 0 "[ . 1 . 2]"
1 13 LYS 7.422 0.437 16 0 "[ . 1 . 2]"
1 15 ILE 8.131 0.437 16 0 "[ . 1 . 2]"
1 17 GLN 0.767 0.106 6 0 "[ . 1 . 2]"
1 18 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 GLU 1.293 0.182 5 0 "[ . 1 . 2]"
1 20 LEU 6.777 0.332 3 0 "[ . 1 . 2]"
1 21 ALA 4.494 0.285 7 0 "[ . 1 . 2]"
1 22 ALA 0.830 0.202 15 0 "[ . 1 . 2]"
1 23 LEU 2.048 0.182 5 0 "[ . 1 . 2]"
1 24 LEU 7.166 0.285 7 0 "[ . 1 . 2]"
1 25 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 26 VAL 0.523 0.112 10 0 "[ . 1 . 2]"
1 27 SER 0.142 0.057 15 0 "[ . 1 . 2]"
1 28 ARG 3.470 0.332 3 0 "[ . 1 . 2]"
1 29 GLN 0.142 0.057 15 0 "[ . 1 . 2]"
1 30 THR 0.115 0.115 4 0 "[ . 1 . 2]"
1 31 ILE 3.493 0.183 19 0 "[ . 1 . 2]"
1 33 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 34 ILE 2.260 0.350 13 0 "[ . 1 . 2]"
1 35 GLU 0.319 0.208 19 0 "[ . 1 . 2]"
1 36 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 38 LYS 0.013 0.013 16 0 "[ . 1 . 2]"
1 39 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 40 ASN 1.324 0.350 13 0 "[ . 1 . 2]"
1 41 PRO 0.737 0.195 5 0 "[ . 1 . 2]"
1 42 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 43 LEU 0.067 0.067 15 0 "[ . 1 . 2]"
1 44 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 45 LEU 0.698 0.066 15 0 "[ . 1 . 2]"
1 46 ALA 1.287 0.209 9 0 "[ . 1 . 2]"
1 47 LEU 0.092 0.067 15 0 "[ . 1 . 2]"
1 48 LYS 0.352 0.066 15 0 "[ . 1 . 2]"
1 49 ILE 3.485 0.183 19 0 "[ . 1 . 2]"
1 50 ALA 4.116 0.335 7 0 "[ . 1 . 2]"
1 51 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 52 TYR 0.499 0.180 17 0 "[ . 1 . 2]"
1 53 LEU 5.019 0.282 15 0 "[ . 1 . 2]"
1 54 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 55 THR 2.884 0.216 1 0 "[ . 1 . 2]"
1 56 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 57 LEU 4.613 0.575 3 1 "[ + . 1 . 2]"
1 58 GLU 0.121 0.072 13 0 "[ . 1 . 2]"
1 59 ASP 0.827 0.114 15 0 "[ . 1 . 2]"
1 60 ILE 2.007 0.229 12 0 "[ . 1 . 2]"
1 61 PHE 1.646 0.575 3 1 "[ + . 1 . 2]"
1 62 GLN 1.707 0.404 20 0 "[ . 1 . 2]"
1 64 GLN 3.243 0.307 14 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 MET HA 1 3 ILE MD 4.900 . 5.500 4.789 3.580 5.716 0.216 5 0 "[ . 1 . 2]" 1
2 1 2 ILE MD 1 40 ASN HB3 5.200 . 6.000 3.615 2.064 5.097 . 0 0 "[ . 1 . 2]" 1
3 1 2 ILE MD 1 40 ASN HD21 3.900 . 4.500 3.074 2.157 4.510 0.010 6 0 "[ . 1 . 2]" 1
4 1 2 ILE MD 1 40 ASN HD22 3.900 . 4.500 3.454 2.071 4.622 0.122 20 0 "[ . 1 . 2]" 1
5 1 2 ILE MD 1 64 GLN H 4.900 . 5.500 4.790 2.932 5.792 0.292 1 0 "[ . 1 . 2]" 1
6 1 2 ILE MD 1 64 GLN HB2 4.900 . 5.500 4.591 1.859 5.807 0.307 14 0 "[ . 1 . 2]" 1
7 1 2 ILE MG 1 4 ASN H 4.900 . 5.500 3.491 2.193 5.296 . 0 0 "[ . 1 . 2]" 1
8 1 2 ILE MG 1 4 ASN HD21 3.900 . 4.500 3.943 2.353 4.680 0.180 14 0 "[ . 1 . 2]" 1
9 1 2 ILE MG 1 4 ASN QD 3.900 . 4.500 3.243 1.965 4.141 0.035 19 0 "[ . 1 . 2]" 1
10 1 2 ILE MG 1 4 ASN HD22 3.900 . 4.500 3.587 2.030 4.729 0.229 10 0 "[ . 1 . 2]" 1
11 1 2 ILE MG 1 40 ASN HB2 3.900 . 4.500 3.149 1.963 4.359 0.037 20 0 "[ . 1 . 2]" 1
12 1 2 ILE MG 1 40 ASN HD21 3.900 . 4.500 3.157 1.950 4.621 0.121 10 0 "[ . 1 . 2]" 1
13 1 2 ILE MG 1 41 PRO HD2 3.900 . 4.500 3.964 3.109 4.695 0.195 5 0 "[ . 1 . 2]" 1
14 1 2 ILE MG 1 62 GLN H 4.900 . 5.500 4.443 3.391 5.742 0.242 19 0 "[ . 1 . 2]" 1
15 1 3 ILE MD 1 62 GLN HE22 4.900 . 5.500 4.584 2.227 5.580 0.080 5 0 "[ . 1 . 2]" 1
16 1 3 ILE MD 1 62 GLN HG2 3.900 . 4.500 3.989 2.243 4.891 0.391 17 0 "[ . 1 . 2]" 1
17 1 3 ILE MD 1 62 GLN HG3 4.900 . 5.500 3.823 1.911 5.488 . 0 0 "[ . 1 . 2]" 1
18 1 3 ILE MD 1 64 GLN HB2 4.900 . 5.500 3.955 2.172 5.131 . 0 0 "[ . 1 . 2]" 1
19 1 3 ILE MD 1 64 GLN HB3 3.900 . 4.500 4.115 2.378 4.703 0.203 20 0 "[ . 1 . 2]" 1
20 1 3 ILE MD 1 64 GLN HE21 3.900 . 4.500 3.455 1.989 4.614 0.114 2 0 "[ . 1 . 2]" 1
21 1 3 ILE MD 1 64 GLN HE22 3.900 . 4.500 3.838 2.917 4.569 0.069 2 0 "[ . 1 . 2]" 1
22 1 3 ILE MD 1 64 GLN HG3 2.700 . 3.500 2.627 1.826 3.720 0.220 2 0 "[ . 1 . 2]" 1
23 1 3 ILE MG 1 5 ASN HB3 4.900 . 5.500 2.925 1.990 4.723 . 0 0 "[ . 1 . 2]" 1
24 1 3 ILE MG 1 5 ASN HD21 3.900 . 4.500 3.527 2.258 4.524 0.024 12 0 "[ . 1 . 2]" 1
25 1 3 ILE MG 1 5 ASN HD22 3.900 . 4.500 3.248 1.847 4.537 0.153 16 0 "[ . 1 . 2]" 1
26 1 3 ILE MG 1 62 GLN HE22 3.900 . 4.500 3.483 2.511 4.904 0.404 20 0 "[ . 1 . 2]" 1
27 1 3 ILE MG 1 62 GLN HG2 3.900 . 4.500 3.846 3.111 4.554 0.054 3 0 "[ . 1 . 2]" 1
28 1 3 ILE MG 1 62 GLN HG3 4.900 . 5.500 4.181 2.462 5.191 . 0 0 "[ . 1 . 2]" 1
29 1 3 ILE MG 1 64 GLN HE21 4.900 . 5.500 4.727 4.038 5.523 0.023 13 0 "[ . 1 . 2]" 1
30 1 5 ASN HA 1 8 LEU MD1 4.900 . 5.500 4.697 2.235 5.471 . 0 0 "[ . 1 . 2]" 1
31 1 5 ASN HA 1 8 LEU MD2 3.900 . 4.500 2.788 1.937 3.658 0.063 2 0 "[ . 1 . 2]" 1
32 1 5 ASN HB2 1 8 LEU MD2 3.900 . 4.500 2.452 1.926 4.020 0.074 5 0 "[ . 1 . 2]" 1
33 1 5 ASN HB2 1 9 ILE MD 3.900 . 4.500 3.688 2.089 4.299 . 0 0 "[ . 1 . 2]" 1
34 1 5 ASN HB3 1 8 LEU MD1 4.900 . 5.500 5.070 2.986 5.615 0.115 14 0 "[ . 1 . 2]" 1
35 1 5 ASN HB3 1 8 LEU MD2 3.900 . 4.500 2.786 1.971 3.407 0.029 7 0 "[ . 1 . 2]" 1
36 1 5 ASN HB3 1 9 ILE MD 4.900 . 5.500 4.722 2.762 5.530 0.030 12 0 "[ . 1 . 2]" 1
37 1 5 ASN HD21 1 9 ILE MD 4.900 . 5.500 3.804 2.568 5.334 . 0 0 "[ . 1 . 2]" 1
38 1 6 LEU H 1 9 ILE MD 4.900 . 5.500 4.454 4.010 5.549 0.049 11 0 "[ . 1 . 2]" 1
39 1 6 LEU HA 1 8 LEU MD2 4.900 . 5.500 5.182 4.666 5.703 0.203 19 0 "[ . 1 . 2]" 1
40 1 6 LEU HA 1 9 ILE MD 3.900 . 4.500 2.663 2.111 4.148 . 0 0 "[ . 1 . 2]" 1
41 1 6 LEU HA 1 60 ILE MG 3.900 . 4.500 2.657 1.940 3.225 0.060 20 0 "[ . 1 . 2]" 1
42 1 6 LEU MD1 1 9 ILE H 4.900 . 5.500 4.628 3.631 5.550 0.050 15 0 "[ . 1 . 2]" 1
43 1 6 LEU MD1 1 10 ARG H 3.900 . 4.500 3.159 2.080 4.088 . 0 0 "[ . 1 . 2]" 1
44 1 6 LEU MD1 1 10 ARG HB2 3.900 . 4.500 2.228 1.940 2.908 0.060 4 0 "[ . 1 . 2]" 1
45 1 6 LEU MD1 1 10 ARG HB3 2.700 . 3.500 2.611 2.028 3.545 0.045 14 0 "[ . 1 . 2]" 1
46 1 6 LEU MD1 1 10 ARG HD2 3.900 . 4.500 3.993 2.897 4.821 0.321 16 0 "[ . 1 . 2]" 1
47 1 6 LEU MD1 1 10 ARG HD3 4.900 . 5.500 4.544 3.671 5.463 . 0 0 "[ . 1 . 2]" 1
48 1 6 LEU MD1 1 10 ARG HG2 4.900 . 5.500 4.367 3.916 5.222 . 0 0 "[ . 1 . 2]" 1
49 1 6 LEU MD1 1 10 ARG HG3 3.900 . 4.500 3.493 2.997 4.358 . 0 0 "[ . 1 . 2]" 1
50 1 6 LEU MD1 1 11 GLU H 4.900 . 5.500 4.808 4.329 5.770 0.270 1 0 "[ . 1 . 2]" 1
51 1 6 LEU MD1 1 17 GLN HA 4.900 . 5.500 4.814 3.840 5.496 . 0 0 "[ . 1 . 2]" 1
52 1 6 LEU MD1 1 20 LEU MD2 2.700 . 3.500 2.707 1.949 3.630 0.130 12 0 "[ . 1 . 2]" 1
53 1 6 LEU MD2 1 9 ILE HB 3.900 . 4.500 3.238 2.211 4.773 0.273 16 0 "[ . 1 . 2]" 1
54 1 6 LEU MD2 1 10 ARG H 3.900 . 4.500 3.231 2.667 4.404 . 0 0 "[ . 1 . 2]" 1
55 1 6 LEU MD2 1 10 ARG HA 3.900 . 4.500 4.009 3.472 4.528 0.028 19 0 "[ . 1 . 2]" 1
56 1 6 LEU MD2 1 10 ARG HB2 3.900 . 4.500 2.814 2.326 3.642 . 0 0 "[ . 1 . 2]" 1
57 1 6 LEU MD2 1 10 ARG HB3 3.900 . 4.500 3.313 1.997 3.865 0.003 15 0 "[ . 1 . 2]" 1
58 1 6 LEU MD2 1 10 ARG HD2 4.900 . 5.500 4.826 2.591 5.588 0.088 8 0 "[ . 1 . 2]" 1
59 1 6 LEU MD2 1 11 GLU H 4.900 . 5.500 5.208 4.241 5.748 0.248 17 0 "[ . 1 . 2]" 1
60 1 7 LYS H 1 9 ILE MD 4.900 . 5.500 4.953 4.387 5.741 0.241 11 0 "[ . 1 . 2]" 1
61 1 7 LYS HG2 1 9 ILE MD 4.900 . 5.500 5.485 4.912 5.741 0.241 2 0 "[ . 1 . 2]" 1
62 1 8 LEU MD1 1 11 GLU H 5.200 . 6.000 4.558 4.367 5.132 . 0 0 "[ . 1 . 2]" 1
63 1 8 LEU MD1 1 11 GLU HG2 3.900 . 4.500 3.225 2.137 4.618 0.118 19 0 "[ . 1 . 2]" 1
64 1 8 LEU MD1 1 11 GLU HG3 4.900 . 5.500 3.536 2.836 5.462 . 0 0 "[ . 1 . 2]" 1
65 1 8 LEU MD2 1 35 GLU HB2 4.900 . 5.500 5.112 4.072 5.708 0.208 19 0 "[ . 1 . 2]" 1
66 1 9 ILE HB 1 53 LEU MD1 3.900 . 4.500 3.199 2.226 4.188 . 0 0 "[ . 1 . 2]" 1
67 1 9 ILE HB 1 55 THR MG 3.900 . 4.500 3.716 3.208 4.255 . 0 0 "[ . 1 . 2]" 1
68 1 9 ILE HB 1 60 ILE MG 3.900 . 4.500 2.822 2.121 3.862 . 0 0 "[ . 1 . 2]" 1
69 1 9 ILE MD 1 55 THR MG 2.700 . 3.500 2.617 1.875 3.439 0.025 17 0 "[ . 1 . 2]" 1
70 1 9 ILE MD 1 59 ASP H 4.900 . 5.500 4.701 4.224 5.435 . 0 0 "[ . 1 . 2]" 1
71 1 9 ILE MD 1 59 ASP HA 4.900 . 5.500 3.590 2.844 4.473 . 0 0 "[ . 1 . 2]" 1
72 1 9 ILE MD 1 59 ASP HB2 3.900 . 4.500 3.549 2.769 4.517 0.017 7 0 "[ . 1 . 2]" 1
73 1 9 ILE MD 1 59 ASP HB3 3.900 . 4.500 2.330 1.887 3.453 0.113 14 0 "[ . 1 . 2]" 1
74 1 9 ILE MD 1 60 ILE MD 4.900 . 5.500 4.406 3.236 5.633 0.133 1 0 "[ . 1 . 2]" 1
75 1 9 ILE MD 1 61 PHE H 4.900 . 5.500 4.793 4.276 5.642 0.142 11 0 "[ . 1 . 2]" 1
76 1 9 ILE HG12 1 60 ILE MG 3.900 . 4.500 3.482 2.172 4.729 0.229 12 0 "[ . 1 . 2]" 1
77 1 9 ILE HG13 1 55 THR MG 3.900 . 4.500 3.779 2.713 4.590 0.090 4 0 "[ . 1 . 2]" 1
78 1 9 ILE HG13 1 60 ILE MG 4.900 . 5.500 3.927 1.906 5.171 . 0 0 "[ . 1 . 2]" 1
79 1 9 ILE MG 1 12 LYS H 4.900 . 5.500 4.503 4.274 4.724 . 0 0 "[ . 1 . 2]" 1
80 1 9 ILE MG 1 12 LYS HB3 3.900 . 4.500 3.407 2.886 3.680 . 0 0 "[ . 1 . 2]" 1
81 1 9 ILE MG 1 12 LYS HE3 3.900 . 4.500 4.129 3.349 4.600 0.100 11 0 "[ . 1 . 2]" 1
82 1 9 ILE MG 1 12 LYS HG3 4.900 . 5.500 5.273 4.611 5.596 0.096 11 0 "[ . 1 . 2]" 1
83 1 9 ILE MG 1 13 LYS HE2 3.900 . 4.500 3.793 2.103 4.585 0.085 17 0 "[ . 1 . 2]" 1
84 1 9 ILE MG 1 13 LYS HG2 3.900 . 4.500 3.738 2.852 4.796 0.296 17 0 "[ . 1 . 2]" 1
85 1 9 ILE MG 1 55 THR MG 3.900 . 4.500 1.964 1.784 2.211 0.216 1 0 "[ . 1 . 2]" 1
86 1 9 ILE MG 1 60 ILE MD 4.900 . 5.500 4.375 2.824 5.493 . 0 0 "[ . 1 . 2]" 1
87 1 10 ARG H 1 53 LEU MD1 4.900 . 5.500 3.974 3.019 5.372 . 0 0 "[ . 1 . 2]" 1
88 1 10 ARG H 1 60 ILE MG 4.900 . 5.500 4.656 4.002 5.371 . 0 0 "[ . 1 . 2]" 1
89 1 10 ARG HA 1 15 ILE MD 4.900 . 5.500 4.386 3.474 4.764 . 0 0 "[ . 1 . 2]" 1
90 1 10 ARG HA 1 15 ILE MG 3.900 . 4.500 3.629 3.284 3.961 . 0 0 "[ . 1 . 2]" 1
91 1 10 ARG HA 1 20 LEU MD1 4.900 . 5.500 4.405 3.586 5.366 . 0 0 "[ . 1 . 2]" 1
92 1 10 ARG HA 1 53 LEU MD1 3.900 . 4.500 3.121 2.195 4.701 0.201 6 0 "[ . 1 . 2]" 1
93 1 10 ARG HB2 1 15 ILE MG 2.700 . 3.500 3.591 3.411 3.747 0.247 4 0 "[ . 1 . 2]" 1
94 1 10 ARG HB2 1 20 LEU MD2 4.900 . 5.500 4.146 2.818 5.303 . 0 0 "[ . 1 . 2]" 1
95 1 10 ARG HB2 1 53 LEU MD1 4.900 . 5.500 4.203 3.159 5.571 0.071 6 0 "[ . 1 . 2]" 1
96 1 10 ARG HB3 1 20 LEU MD1 4.900 . 5.500 4.810 3.800 5.500 . 3 0 "[ . 1 . 2]" 1
97 1 10 ARG HD2 1 15 ILE MG 4.900 . 5.500 4.941 4.121 5.486 . 0 0 "[ . 1 . 2]" 1
98 1 10 ARG HD3 1 15 ILE MG 4.900 . 5.500 4.932 3.534 5.577 0.077 2 0 "[ . 1 . 2]" 1
99 1 10 ARG HG2 1 15 ILE MD 5.200 . 6.000 4.536 3.991 5.128 . 0 0 "[ . 1 . 2]" 1
100 1 10 ARG HG2 1 15 ILE MG 3.900 . 4.500 3.038 2.092 3.594 . 0 0 "[ . 1 . 2]" 1
101 1 10 ARG HG2 1 20 LEU MD1 3.900 . 4.500 4.404 3.791 4.700 0.200 4 0 "[ . 1 . 2]" 1
102 1 10 ARG HG2 1 53 LEU MD2 4.900 . 5.500 4.257 3.436 5.089 . 0 0 "[ . 1 . 2]" 1
103 1 10 ARG HG3 1 15 ILE MG 4.900 . 5.500 2.869 2.136 3.357 . 0 0 "[ . 1 . 2]" 1
104 1 10 ARG HG3 1 53 LEU MD2 4.900 . 5.500 4.299 3.580 5.368 . 0 0 "[ . 1 . 2]" 1
105 1 13 LYS H 1 15 ILE MD 3.900 . 4.500 4.215 3.453 4.679 0.179 19 0 "[ . 1 . 2]" 1
106 1 13 LYS HA 1 15 ILE MD 3.900 . 4.500 4.192 3.710 4.530 0.030 15 0 "[ . 1 . 2]" 1
107 1 13 LYS HB2 1 15 ILE MD 3.900 . 4.500 2.217 1.943 3.088 0.057 4 0 "[ . 1 . 2]" 1
108 1 13 LYS HB3 1 15 ILE MD 3.900 . 4.500 3.366 2.352 4.359 . 0 0 "[ . 1 . 2]" 1
109 1 13 LYS HD2 1 53 LEU MD2 3.900 . 4.500 2.547 1.889 3.940 0.111 7 0 "[ . 1 . 2]" 1
110 1 13 LYS HE2 1 53 LEU MD1 3.900 . 4.500 3.419 1.993 4.352 0.007 9 0 "[ . 1 . 2]" 1
111 1 13 LYS HE2 1 53 LEU MD2 4.900 . 5.500 4.599 4.109 5.120 . 0 0 "[ . 1 . 2]" 1
112 1 13 LYS HE3 1 53 LEU MD2 2.700 . 3.500 3.476 2.651 3.704 0.204 14 0 "[ . 1 . 2]" 1
113 1 13 LYS HG2 1 53 LEU MD1 3.900 . 4.500 3.744 2.700 4.543 0.043 6 0 "[ . 1 . 2]" 1
114 1 13 LYS HG3 1 15 ILE MD 3.900 . 4.500 3.085 1.984 3.791 0.016 5 0 "[ . 1 . 2]" 1
115 1 13 LYS HG3 1 15 ILE MG 3.900 . 4.500 4.666 4.192 4.937 0.437 16 0 "[ . 1 . 2]" 1
116 1 13 LYS HG3 1 53 LEU MD2 3.900 . 4.500 3.591 2.824 4.626 0.126 9 0 "[ . 1 . 2]" 1
117 1 15 ILE H 1 53 LEU MD2 4.900 . 5.500 4.721 4.044 5.653 0.153 13 0 "[ . 1 . 2]" 1
118 1 15 ILE HB 1 53 LEU MD2 4.900 . 5.500 3.046 2.257 3.915 . 0 0 "[ . 1 . 2]" 1
119 1 15 ILE HG12 1 20 LEU MD1 4.900 . 5.500 4.835 3.779 5.619 0.119 20 0 "[ . 1 . 2]" 1
120 1 15 ILE HG12 1 53 LEU MD1 3.900 . 4.500 3.934 2.682 4.759 0.259 7 0 "[ . 1 . 2]" 1
121 1 15 ILE HG13 1 53 LEU MD2 3.900 . 4.500 2.794 1.977 4.542 0.042 6 0 "[ . 1 . 2]" 1
122 1 15 ILE MG 1 19 GLU HG2 3.900 . 4.500 2.672 2.150 3.504 . 0 0 "[ . 1 . 2]" 1
123 1 15 ILE MG 1 19 GLU HG3 3.900 . 4.500 2.702 2.097 3.454 . 0 0 "[ . 1 . 2]" 1
124 1 15 ILE MG 1 20 LEU H 3.900 . 4.500 3.242 2.864 3.636 . 0 0 "[ . 1 . 2]" 1
125 1 15 ILE MG 1 20 LEU HA 3.900 . 4.500 3.752 3.113 4.673 0.173 12 0 "[ . 1 . 2]" 1
126 1 15 ILE MG 1 53 LEU MD2 3.900 . 4.500 2.482 1.902 3.254 0.098 16 0 "[ . 1 . 2]" 1
127 1 17 GLN HA 1 20 LEU MD2 3.900 . 4.500 2.914 2.597 3.547 . 0 0 "[ . 1 . 2]" 1
128 1 17 GLN HA 1 21 ALA MB 3.900 . 4.500 4.276 4.009 4.587 0.087 20 0 "[ . 1 . 2]" 1
129 1 17 GLN HB2 1 31 ILE MG 4.900 . 5.500 5.010 3.921 5.541 0.041 12 0 "[ . 1 . 2]" 1
130 1 17 GLN HB3 1 20 LEU MD2 3.900 . 4.500 3.975 3.465 4.559 0.059 20 0 "[ . 1 . 2]" 1
131 1 17 GLN HB3 1 21 ALA MB 3.900 . 4.500 4.036 3.662 4.604 0.104 20 0 "[ . 1 . 2]" 1
132 1 17 GLN HE21 1 20 LEU MD2 3.900 . 4.500 3.716 2.401 4.597 0.097 14 0 "[ . 1 . 2]" 1
133 1 17 GLN HE21 1 31 ILE MG 4.900 . 5.500 3.487 2.136 4.477 . 0 0 "[ . 1 . 2]" 1
134 1 17 GLN HE22 1 31 ILE MG 3.900 . 4.500 3.219 2.324 4.606 0.106 6 0 "[ . 1 . 2]" 1
135 1 18 SER H 1 21 ALA MB 4.900 . 5.500 4.514 4.197 4.764 . 0 0 "[ . 1 . 2]" 1
136 1 19 GLU HA 1 21 ALA MB 5.200 . 6.000 4.905 4.660 5.189 . 0 0 "[ . 1 . 2]" 1
137 1 19 GLU HA 1 22 ALA MB 3.900 . 4.500 2.637 2.142 3.122 . 0 0 "[ . 1 . 2]" 1
138 1 19 GLU HA 1 23 LEU MD2 4.900 . 5.500 4.641 4.525 4.808 . 0 0 "[ . 1 . 2]" 1
139 1 19 GLU HB2 1 22 ALA MB 4.900 . 5.500 4.155 3.699 4.815 . 0 0 "[ . 1 . 2]" 1
140 1 19 GLU HB2 1 23 LEU MD2 3.900 . 4.500 4.270 3.913 4.523 0.023 11 0 "[ . 1 . 2]" 1
141 1 19 GLU HG2 1 23 LEU MD1 5.200 . 6.000 4.753 4.196 5.163 . 0 0 "[ . 1 . 2]" 1
142 1 19 GLU HG2 1 23 LEU MD2 5.200 . 6.000 6.029 5.663 6.182 0.182 5 0 "[ . 1 . 2]" 1
143 1 20 LEU HA 1 23 LEU MD1 3.900 . 4.500 2.457 1.974 2.848 0.026 20 0 "[ . 1 . 2]" 1
144 1 20 LEU HA 1 23 LEU MD2 3.900 . 4.500 4.199 3.679 4.621 0.121 19 0 "[ . 1 . 2]" 1
145 1 20 LEU MD1 1 24 LEU MD1 3.900 . 4.500 3.217 2.306 4.313 . 0 0 "[ . 1 . 2]" 1
146 1 20 LEU MD2 1 22 ALA H 4.900 . 5.500 4.934 4.179 5.702 0.202 15 0 "[ . 1 . 2]" 1
147 1 20 LEU MD2 1 24 LEU HG 3.900 . 4.500 3.214 2.307 3.972 . 0 0 "[ . 1 . 2]" 1
148 1 20 LEU MD2 1 28 ARG HB2 4.900 . 5.500 5.652 5.262 5.832 0.332 3 0 "[ . 1 . 2]" 1
149 1 20 LEU MD2 1 31 ILE HB 4.900 . 5.500 3.460 3.128 3.880 . 0 0 "[ . 1 . 2]" 1
150 1 20 LEU MD2 1 31 ILE HG12 3.900 . 4.500 4.232 3.544 4.643 0.143 18 0 "[ . 1 . 2]" 1
151 1 20 LEU MD2 1 31 ILE HG13 3.900 . 4.500 2.844 2.133 3.442 . 0 0 "[ . 1 . 2]" 1
152 1 21 ALA H 1 24 LEU MD1 4.900 . 5.500 4.087 3.782 4.526 . 0 0 "[ . 1 . 2]" 1
153 1 21 ALA H 1 24 LEU MD2 4.900 . 5.500 5.689 5.624 5.785 0.285 7 0 "[ . 1 . 2]" 1
154 1 21 ALA HA 1 24 LEU MD2 3.900 . 4.500 4.452 4.266 4.619 0.119 20 0 "[ . 1 . 2]" 1
155 1 21 ALA HA 1 26 VAL MG1 4.900 . 5.500 5.073 4.559 5.334 . 0 0 "[ . 1 . 2]" 1
156 1 21 ALA HA 1 26 VAL MG2 3.900 . 4.500 2.643 2.226 2.941 . 0 0 "[ . 1 . 2]" 1
157 1 21 ALA HA 1 31 ILE MD 3.900 . 4.500 4.131 3.553 4.529 0.029 13 0 "[ . 1 . 2]" 1
158 1 21 ALA HA 1 31 ILE MG 4.900 . 5.500 4.188 3.674 4.664 . 0 0 "[ . 1 . 2]" 1
159 1 21 ALA MB 1 24 LEU MD1 3.900 . 4.500 3.572 3.243 3.943 . 0 0 "[ . 1 . 2]" 1
160 1 21 ALA MB 1 26 VAL H 3.900 . 4.500 3.698 3.438 3.951 . 0 0 "[ . 1 . 2]" 1
161 1 21 ALA MB 1 26 VAL MG2 2.700 . 3.500 2.912 2.338 3.386 . 0 0 "[ . 1 . 2]" 1
162 1 21 ALA MB 1 27 SER HA 3.900 . 4.500 3.404 2.961 3.947 . 0 0 "[ . 1 . 2]" 1
163 1 21 ALA MB 1 28 ARG H 3.900 . 4.500 2.968 2.626 3.409 . 0 0 "[ . 1 . 2]" 1
164 1 21 ALA MB 1 28 ARG HA 4.900 . 5.500 2.150 1.917 2.365 . 0 0 "[ . 1 . 2]" 1
165 1 21 ALA MB 1 28 ARG HB2 3.900 . 4.500 2.508 2.029 3.179 . 0 0 "[ . 1 . 2]" 1
166 1 21 ALA MB 1 28 ARG HD2 4.900 . 5.500 4.901 4.390 5.387 . 0 0 "[ . 1 . 2]" 1
167 1 21 ALA MB 1 28 ARG HD3 4.900 . 5.500 3.955 3.446 4.534 . 0 0 "[ . 1 . 2]" 1
168 1 21 ALA MB 1 28 ARG HG2 4.900 . 5.500 4.279 3.956 4.648 . 0 0 "[ . 1 . 2]" 1
169 1 21 ALA MB 1 29 GLN H 4.900 . 5.500 4.644 4.374 4.926 . 0 0 "[ . 1 . 2]" 1
170 1 21 ALA MB 1 30 THR H 4.900 . 5.500 5.123 4.716 5.434 . 0 0 "[ . 1 . 2]" 1
171 1 21 ALA MB 1 31 ILE H 3.900 . 4.500 4.151 3.609 4.458 . 0 0 "[ . 1 . 2]" 1
172 1 21 ALA MB 1 31 ILE HA 5.200 . 6.000 5.505 4.928 5.977 . 0 0 "[ . 1 . 2]" 1
173 1 21 ALA MB 1 31 ILE HB 3.900 . 4.500 3.263 2.763 3.890 . 0 0 "[ . 1 . 2]" 1
174 1 21 ALA MB 1 31 ILE MD 3.900 . 4.500 4.241 3.606 4.554 0.054 6 0 "[ . 1 . 2]" 1
175 1 21 ALA MB 1 31 ILE HG12 3.900 . 4.500 3.357 2.740 3.856 . 0 0 "[ . 1 . 2]" 1
176 1 21 ALA MB 1 31 ILE HG13 3.900 . 4.500 3.054 2.238 3.578 . 0 0 "[ . 1 . 2]" 1
177 1 21 ALA MB 1 31 ILE MG 3.900 . 4.500 3.780 2.822 4.447 . 0 0 "[ . 1 . 2]" 1
178 1 22 ALA MB 1 24 LEU H 4.900 . 5.500 4.440 4.360 4.503 . 0 0 "[ . 1 . 2]" 1
179 1 22 ALA MB 1 25 GLU H 4.900 . 5.500 4.426 4.213 4.601 . 0 0 "[ . 1 . 2]" 1
180 1 23 LEU MD1 1 52 TYR H 4.900 . 5.500 5.163 4.376 5.583 0.083 15 0 "[ . 1 . 2]" 1
181 1 23 LEU MD1 1 52 TYR HA 3.900 . 4.500 3.864 3.180 4.680 0.180 17 0 "[ . 1 . 2]" 1
182 1 23 LEU MD1 1 52 TYR HD1 3.900 . 4.500 2.595 2.057 3.260 . 0 0 "[ . 1 . 2]" 1
183 1 23 LEU MD1 1 52 TYR HE1 3.900 . 4.500 3.661 2.601 4.513 0.013 18 0 "[ . 1 . 2]" 1
184 1 23 LEU MD1 1 53 LEU H 4.900 . 5.500 4.893 4.240 5.547 0.047 15 0 "[ . 1 . 2]" 1
185 1 23 LEU MD2 1 52 TYR HE1 3.900 . 4.500 3.593 2.324 4.557 0.057 9 0 "[ . 1 . 2]" 1
186 1 24 LEU H 1 45 LEU MD2 4.900 . 5.500 5.224 4.687 5.554 0.054 6 0 "[ . 1 . 2]" 1
187 1 24 LEU HA 1 45 LEU MD1 4.900 . 5.500 4.090 3.591 4.936 . 0 0 "[ . 1 . 2]" 1
188 1 24 LEU HA 1 45 LEU MD2 3.900 . 4.500 3.332 2.620 3.764 . 0 0 "[ . 1 . 2]" 1
189 1 24 LEU MD1 1 31 ILE HB 4.900 . 5.500 4.072 3.617 4.642 . 0 0 "[ . 1 . 2]" 1
190 1 24 LEU MD1 1 31 ILE MD 3.900 . 4.500 2.040 1.900 2.448 0.100 12 0 "[ . 1 . 2]" 1
191 1 24 LEU MD1 1 31 ILE HG12 3.900 . 4.500 3.310 2.930 3.510 . 0 0 "[ . 1 . 2]" 1
192 1 24 LEU MD1 1 49 ILE H 4.900 . 5.500 4.428 4.144 4.783 . 0 0 "[ . 1 . 2]" 1
193 1 24 LEU MD1 1 49 ILE HA 3.900 . 4.500 3.435 3.088 3.665 . 0 0 "[ . 1 . 2]" 1
194 1 24 LEU MD1 1 49 ILE MD 2.700 . 3.500 2.464 2.067 2.709 . 0 0 "[ . 1 . 2]" 1
195 1 24 LEU MD2 1 31 ILE MD 3.900 . 4.500 3.942 3.753 4.103 . 0 0 "[ . 1 . 2]" 1
196 1 24 LEU MD2 1 31 ILE HG13 5.200 . 6.000 4.793 4.520 5.219 . 0 0 "[ . 1 . 2]" 1
197 1 24 LEU MD2 1 45 LEU MD1 3.900 . 4.500 2.269 1.943 2.841 0.057 9 0 "[ . 1 . 2]" 1
198 1 24 LEU MD2 1 49 ILE H 3.900 . 4.500 2.910 2.650 3.301 . 0 0 "[ . 1 . 2]" 1
199 1 24 LEU MD2 1 49 ILE HA 3.900 . 4.500 1.984 1.867 2.303 0.133 8 0 "[ . 1 . 2]" 1
200 1 24 LEU MD2 1 49 ILE MD 3.900 . 4.500 3.292 3.176 3.552 . 0 0 "[ . 1 . 2]" 1
201 1 24 LEU MD2 1 49 ILE HG12 3.900 . 4.500 2.014 1.868 2.342 0.132 15 0 "[ . 1 . 2]" 1
202 1 24 LEU MD2 1 49 ILE MG 2.700 . 3.500 3.149 2.654 3.536 0.036 9 0 "[ . 1 . 2]" 1
203 1 24 LEU MD2 1 50 ALA H 5.200 . 6.000 4.590 4.385 4.751 . 0 0 "[ . 1 . 2]" 1
204 1 24 LEU MD2 1 53 LEU H 4.900 . 5.500 4.529 3.907 5.558 0.058 9 0 "[ . 1 . 2]" 1
205 1 24 LEU HG 1 26 VAL MG1 4.900 . 5.500 5.409 4.825 5.612 0.112 10 0 "[ . 1 . 2]" 1
206 1 24 LEU HG 1 31 ILE MD 4.900 . 5.500 4.479 4.187 5.007 . 0 0 "[ . 1 . 2]" 1
207 1 24 LEU HG 1 49 ILE MG 4.900 . 5.500 4.803 4.467 5.158 . 0 0 "[ . 1 . 2]" 1
208 1 26 VAL MG1 1 31 ILE MD 4.900 . 5.500 3.878 3.543 4.351 . 0 0 "[ . 1 . 2]" 1
209 1 26 VAL MG2 1 28 ARG H 4.900 . 5.500 5.079 4.878 5.210 . 0 0 "[ . 1 . 2]" 1
210 1 26 VAL MG2 1 30 THR H 4.900 . 5.500 5.184 4.705 5.495 . 0 0 "[ . 1 . 2]" 1
211 1 26 VAL MG2 1 30 THR HB 3.900 . 4.500 3.790 2.904 4.456 . 0 0 "[ . 1 . 2]" 1
212 1 26 VAL MG2 1 31 ILE H 3.900 . 4.500 3.881 3.475 4.263 . 0 0 "[ . 1 . 2]" 1
213 1 26 VAL MG2 1 31 ILE HA 4.900 . 5.500 4.427 4.040 4.732 . 0 0 "[ . 1 . 2]" 1
214 1 26 VAL MG2 1 31 ILE HB 3.900 . 4.500 4.163 3.786 4.472 . 0 0 "[ . 1 . 2]" 1
215 1 26 VAL MG2 1 31 ILE MD 3.900 . 4.500 2.244 1.943 2.798 0.057 10 0 "[ . 1 . 2]" 1
216 1 26 VAL MG2 1 31 ILE HG12 3.900 . 4.500 2.176 1.987 2.549 0.013 9 0 "[ . 1 . 2]" 1
217 1 27 SER QB 1 29 GLN HB3 3.900 . 4.500 4.237 2.656 4.557 0.057 15 0 "[ . 1 . 2]" 1
218 1 27 SER QB 1 30 THR H 3.900 . 4.500 2.842 2.388 3.220 . 0 0 "[ . 1 . 2]" 1
219 1 28 ARG HA 1 31 ILE MG 3.900 . 4.500 4.156 3.756 4.603 0.103 3 0 "[ . 1 . 2]" 1
220 1 28 ARG HG3 1 31 ILE MG 4.900 . 5.500 4.479 3.798 5.206 . 0 0 "[ . 1 . 2]" 1
221 1 30 THR MG 1 34 ILE H 4.900 . 5.500 4.876 3.947 5.615 0.115 4 0 "[ . 1 . 2]" 1
222 1 31 ILE HA 1 34 ILE MG 4.900 . 5.500 4.214 3.834 5.141 . 0 0 "[ . 1 . 2]" 1
223 1 31 ILE MD 1 34 ILE H 4.900 . 5.500 4.668 4.484 5.304 . 0 0 "[ . 1 . 2]" 1
224 1 31 ILE MD 1 34 ILE MD 2.700 . 3.500 2.319 1.917 3.642 0.142 11 0 "[ . 1 . 2]" 1
225 1 31 ILE MD 1 34 ILE MG 4.900 . 5.500 4.040 3.615 5.159 . 0 0 "[ . 1 . 2]" 1
226 1 31 ILE MD 1 41 PRO HB2 5.200 . 6.000 4.611 4.002 5.283 . 0 0 "[ . 1 . 2]" 1
227 1 31 ILE MD 1 41 PRO HG3 4.900 . 5.500 4.038 3.202 4.594 . 0 0 "[ . 1 . 2]" 1
228 1 31 ILE MD 1 45 LEU MD1 3.900 . 4.500 2.393 1.990 2.966 0.010 16 0 "[ . 1 . 2]" 1
229 1 31 ILE MD 1 45 LEU MD2 4.900 . 5.500 3.934 2.844 4.568 . 0 0 "[ . 1 . 2]" 1
230 1 31 ILE MD 1 49 ILE MD 2.700 . 3.500 2.451 2.244 2.735 . 0 0 "[ . 1 . 2]" 1
231 1 31 ILE MD 1 49 ILE MG 3.900 . 4.500 4.171 3.704 4.514 0.014 13 0 "[ . 1 . 2]" 1
232 1 31 ILE MD 1 61 PHE HZ 4.900 . 5.500 4.297 3.462 5.533 0.033 12 0 "[ . 1 . 2]" 1
233 1 31 ILE HG12 1 49 ILE MD 4.900 . 5.500 5.050 4.787 5.364 . 0 0 "[ . 1 . 2]" 1
234 1 31 ILE HG13 1 49 ILE MD 4.900 . 5.500 4.384 3.953 4.835 . 0 0 "[ . 1 . 2]" 1
235 1 31 ILE HG13 1 49 ILE MG 4.900 . 5.500 5.575 5.453 5.683 0.183 19 0 "[ . 1 . 2]" 1
236 1 31 ILE MG 1 33 GLY H 4.900 . 5.500 4.639 4.449 4.918 . 0 0 "[ . 1 . 2]" 1
237 1 31 ILE MG 1 34 ILE H 4.900 . 5.500 4.482 4.183 5.048 . 0 0 "[ . 1 . 2]" 1
238 1 31 ILE MG 1 35 GLU H 4.900 . 5.500 4.222 3.709 5.363 . 0 0 "[ . 1 . 2]" 1
239 1 31 ILE MG 1 35 GLU HG2 4.900 . 5.500 4.401 3.655 5.591 0.091 4 0 "[ . 1 . 2]" 1
240 1 34 ILE MD 1 39 TYR QD 4.900 . 5.500 3.730 3.101 4.382 . 0 0 "[ . 1 . 2]" 1
241 1 34 ILE MD 1 39 TYR QE 4.900 . 5.500 4.272 2.865 5.470 . 0 0 "[ . 1 . 2]" 1
242 1 34 ILE MD 1 40 ASN HB3 5.200 . 6.000 5.614 4.631 6.059 0.059 16 0 "[ . 1 . 2]" 1
243 1 34 ILE MD 1 41 PRO HB2 4.900 . 5.500 4.168 3.513 4.960 . 0 0 "[ . 1 . 2]" 1
244 1 34 ILE MD 1 41 PRO HB3 2.700 . 3.500 2.794 2.067 3.648 0.148 9 0 "[ . 1 . 2]" 1
245 1 34 ILE MD 1 41 PRO HD3 3.900 . 4.500 2.553 2.028 3.210 . 0 0 "[ . 1 . 2]" 1
246 1 34 ILE MD 1 41 PRO HG2 4.900 . 5.500 4.361 2.906 5.265 . 0 0 "[ . 1 . 2]" 1
247 1 34 ILE MD 1 41 PRO HG3 3.900 . 4.500 3.300 1.885 4.520 0.115 12 0 "[ . 1 . 2]" 1
248 1 34 ILE MD 1 61 PHE QE 4.900 . 5.500 4.190 3.282 4.690 . 0 0 "[ . 1 . 2]" 1
249 1 34 ILE MD 1 61 PHE HZ 3.900 . 4.500 4.035 3.043 4.618 0.118 12 0 "[ . 1 . 2]" 1
250 1 34 ILE MG 1 36 LYS H 4.900 . 5.500 4.853 4.423 5.124 . 0 0 "[ . 1 . 2]" 1
251 1 34 ILE MG 1 38 LYS H 4.900 . 5.500 3.934 3.152 4.792 . 0 0 "[ . 1 . 2]" 1
252 1 34 ILE MG 1 38 LYS HB3 3.900 . 4.500 3.658 2.715 4.158 . 0 0 "[ . 1 . 2]" 1
253 1 34 ILE MG 1 38 LYS HG3 5.200 . 6.000 5.359 4.251 6.013 0.013 16 0 "[ . 1 . 2]" 1
254 1 34 ILE MG 1 39 TYR HA 4.900 . 5.500 4.691 3.945 5.445 . 0 0 "[ . 1 . 2]" 1
255 1 34 ILE MG 1 39 TYR QD 4.900 . 5.500 4.791 4.266 5.373 . 0 0 "[ . 1 . 2]" 1
256 1 34 ILE MG 1 40 ASN H 4.900 . 5.500 4.261 3.817 5.089 . 0 0 "[ . 1 . 2]" 1
257 1 34 ILE MG 1 40 ASN HB3 3.900 . 4.500 4.355 3.838 4.850 0.350 13 0 "[ . 1 . 2]" 1
258 1 34 ILE MG 1 41 PRO HB3 4.900 . 5.500 4.003 3.311 5.440 . 0 0 "[ . 1 . 2]" 1
259 1 34 ILE MG 1 41 PRO HG3 3.900 . 4.500 3.389 2.681 4.478 . 0 0 "[ . 1 . 2]" 1
260 1 34 ILE MG 1 61 PHE HD1 4.900 . 5.500 4.255 3.348 5.279 . 0 0 "[ . 1 . 2]" 1
261 1 34 ILE MG 1 61 PHE HZ 3.900 . 4.500 3.279 2.054 4.774 0.274 12 0 "[ . 1 . 2]" 1
262 1 41 PRO HA 1 49 ILE MD 4.900 . 5.500 4.891 4.352 5.473 . 0 0 "[ . 1 . 2]" 1
263 1 41 PRO HB3 1 46 ALA MB 4.900 . 5.500 4.665 4.235 5.534 0.034 10 0 "[ . 1 . 2]" 1
264 1 41 PRO HB3 1 49 ILE MD 3.900 . 4.500 3.091 2.483 3.792 . 0 0 "[ . 1 . 2]" 1
265 1 41 PRO HD3 1 46 ALA MB 5.200 . 6.000 5.152 4.629 5.946 . 0 0 "[ . 1 . 2]" 1
266 1 41 PRO HG2 1 46 ALA MB 3.900 . 4.500 2.687 2.047 4.003 . 0 0 "[ . 1 . 2]" 1
267 1 41 PRO HG3 1 45 LEU MD1 3.900 . 4.500 3.371 2.789 4.138 . 0 0 "[ . 1 . 2]" 1
268 1 42 SER H 1 46 ALA MB 4.900 . 5.500 4.827 4.557 5.238 . 0 0 "[ . 1 . 2]" 1
269 1 43 LEU H 1 46 ALA MB 4.900 . 5.500 4.361 4.127 5.020 . 0 0 "[ . 1 . 2]" 1
270 1 43 LEU QD 1 47 LEU MD1 3.900 . 4.500 2.786 1.933 4.017 0.067 15 0 "[ . 1 . 2]" 1
271 1 43 LEU QD 1 47 LEU MD2 3.900 . 4.500 3.240 2.501 4.337 . 0 0 "[ . 1 . 2]" 1
272 1 43 LEU MD1 1 47 LEU MD1 4.900 . 5.500 3.289 2.175 4.671 . 0 0 "[ . 1 . 2]" 1
273 1 43 LEU MD2 1 47 LEU MD1 4.900 . 5.500 3.255 1.939 4.578 . 0 0 "[ . 1 . 2]" 1
274 1 44 GLN H 1 47 LEU MD1 4.900 . 5.500 4.077 3.795 4.380 . 0 0 "[ . 1 . 2]" 1
275 1 44 GLN HA 1 47 LEU MD1 3.900 . 4.500 2.373 2.119 2.635 . 0 0 "[ . 1 . 2]" 1
276 1 44 GLN HG2 1 47 LEU MD1 4.900 . 5.500 4.535 2.953 5.187 . 0 0 "[ . 1 . 2]" 1
277 1 45 LEU MD1 1 48 LYS HB2 3.900 . 4.500 3.118 2.644 3.717 . 0 0 "[ . 1 . 2]" 1
278 1 45 LEU MD1 1 48 LYS HD3 4.900 . 5.500 4.876 4.309 5.566 0.066 15 0 "[ . 1 . 2]" 1
279 1 45 LEU MD1 1 49 ILE H 3.900 . 4.500 3.314 3.090 3.535 . 0 0 "[ . 1 . 2]" 1
280 1 45 LEU MD2 1 48 LYS H 3.900 . 4.500 4.431 4.074 4.551 0.051 5 0 "[ . 1 . 2]" 1
281 1 45 LEU MD2 1 48 LYS HD2 3.900 . 4.500 2.526 2.082 2.777 . 0 0 "[ . 1 . 2]" 1
282 1 45 LEU MD2 1 48 LYS HD3 3.900 . 4.500 3.358 2.363 3.786 . 0 0 "[ . 1 . 2]" 1
283 1 45 LEU MD2 1 48 LYS HE2 4.900 . 5.500 4.816 4.111 5.299 . 0 0 "[ . 1 . 2]" 1
284 1 45 LEU MD2 1 48 LYS HE3 4.900 . 5.500 4.180 3.559 4.698 . 0 0 "[ . 1 . 2]" 1
285 1 45 LEU HG 1 49 ILE MD 4.900 . 5.500 4.116 3.927 4.288 . 0 0 "[ . 1 . 2]" 1
286 1 46 ALA HA 1 57 LEU QD 4.900 . 5.500 3.236 2.746 3.803 . 0 0 "[ . 1 . 2]" 1
287 1 46 ALA MB 1 49 ILE H 4.900 . 5.500 4.434 4.330 4.564 . 0 0 "[ . 1 . 2]" 1
288 1 46 ALA MB 1 49 ILE MD 3.900 . 4.500 3.470 3.274 3.893 . 0 0 "[ . 1 . 2]" 1
289 1 46 ALA MB 1 57 LEU QD 2.700 . 3.500 1.893 1.691 2.277 0.209 9 0 "[ . 1 . 2]" 1
290 1 47 LEU MD2 1 50 ALA MB 4.900 . 5.500 3.156 2.790 3.616 . 0 0 "[ . 1 . 2]" 1
291 1 47 LEU MD2 1 57 LEU QD 2.700 . 3.500 2.258 1.875 3.261 0.025 7 0 "[ . 1 . 2]" 1
292 1 49 ILE H 1 57 LEU QD 4.900 . 5.500 4.472 4.185 4.986 . 0 0 "[ . 1 . 2]" 1
293 1 49 ILE H 1 60 ILE MD 5.200 . 6.000 4.405 3.910 5.194 . 0 0 "[ . 1 . 2]" 1
294 1 49 ILE MD 1 60 ILE MD 4.900 . 5.500 3.431 2.883 4.223 . 0 0 "[ . 1 . 2]" 1
295 1 49 ILE MG 1 53 LEU H 4.900 . 5.500 3.871 3.636 4.595 . 0 0 "[ . 1 . 2]" 1
296 1 49 ILE MG 1 60 ILE MD 3.900 . 4.500 2.132 1.939 2.453 0.061 11 0 "[ . 1 . 2]" 1
297 1 49 ILE MG 1 61 PHE QE 4.900 . 5.500 2.657 2.004 3.502 . 0 0 "[ . 1 . 2]" 1
298 1 49 ILE MG 1 61 PHE HZ 4.900 . 5.500 3.683 2.555 5.011 . 0 0 "[ . 1 . 2]" 1
299 1 50 ALA H 1 57 LEU QD 3.900 . 4.500 3.215 2.857 3.855 . 0 0 "[ . 1 . 2]" 1
300 1 50 ALA H 1 60 ILE MD 3.900 . 4.500 2.865 2.489 3.573 . 0 0 "[ . 1 . 2]" 1
301 1 50 ALA H 1 60 ILE MG 4.900 . 5.500 4.746 4.342 5.508 0.008 11 0 "[ . 1 . 2]" 1
302 1 50 ALA HA 1 53 LEU MD1 3.900 . 4.500 4.303 2.452 4.782 0.282 15 0 "[ . 1 . 2]" 1
303 1 50 ALA HA 1 55 THR MG 3.900 . 4.500 3.998 2.270 4.631 0.131 20 0 "[ . 1 . 2]" 1
304 1 50 ALA HA 1 57 LEU QD 4.900 . 5.500 3.865 3.305 4.645 . 0 0 "[ . 1 . 2]" 1
305 1 50 ALA MB 1 52 TYR H 5.200 . 6.000 4.678 4.514 4.844 . 0 0 "[ . 1 . 2]" 1
306 1 50 ALA MB 1 54 ASN H 4.900 . 5.500 4.487 4.204 4.962 . 0 0 "[ . 1 . 2]" 1
307 1 50 ALA MB 1 55 THR H 3.900 . 4.500 3.509 3.267 3.737 . 0 0 "[ . 1 . 2]" 1
308 1 50 ALA MB 1 55 THR HA 4.900 . 5.500 5.031 4.523 5.294 . 0 0 "[ . 1 . 2]" 1
309 1 50 ALA MB 1 55 THR HB 4.900 . 5.500 4.424 2.625 5.534 0.034 7 0 "[ . 1 . 2]" 1
310 1 50 ALA MB 1 55 THR MG 3.900 . 4.500 4.103 2.915 4.615 0.115 11 0 "[ . 1 . 2]" 1
311 1 50 ALA MB 1 56 PRO HA 3.900 . 4.500 3.595 3.050 4.058 . 0 0 "[ . 1 . 2]" 1
312 1 50 ALA MB 1 57 LEU QD 2.700 . 3.500 1.950 1.665 2.431 0.335 7 0 "[ . 1 . 2]" 1
313 1 50 ALA MB 1 60 ILE MG 3.900 . 4.500 3.916 3.278 4.548 0.048 11 0 "[ . 1 . 2]" 1
314 1 51 TYR H 1 57 LEU QD 4.900 . 5.500 4.434 3.932 4.786 . 0 0 "[ . 1 . 2]" 1
315 1 53 LEU MD1 1 55 THR H 3.900 . 4.500 3.813 2.576 4.600 0.100 9 0 "[ . 1 . 2]" 1
316 1 53 LEU MD1 1 55 THR HB 3.900 . 4.500 2.566 1.928 4.021 0.072 6 0 "[ . 1 . 2]" 1
317 1 53 LEU MD1 1 55 THR MG 3.900 . 4.500 2.974 1.985 3.671 0.015 7 0 "[ . 1 . 2]" 1
318 1 53 LEU MD1 1 60 ILE MD 4.900 . 5.500 4.160 2.819 5.454 . 0 0 "[ . 1 . 2]" 1
319 1 55 THR H 1 60 ILE MD 4.900 . 5.500 4.467 3.285 5.348 . 0 0 "[ . 1 . 2]" 1
320 1 55 THR MG 1 57 LEU QD 4.900 . 5.500 4.725 4.112 4.982 . 0 0 "[ . 1 . 2]" 1
321 1 55 THR MG 1 59 ASP H 3.900 . 4.500 3.640 3.304 3.962 . 0 0 "[ . 1 . 2]" 1
322 1 55 THR MG 1 59 ASP HB2 3.900 . 4.500 2.305 1.886 3.139 0.114 15 0 "[ . 1 . 2]" 1
323 1 55 THR MG 1 60 ILE H 3.900 . 4.500 3.086 2.767 3.325 . 0 0 "[ . 1 . 2]" 1
324 1 55 THR MG 1 60 ILE MD 3.900 . 4.500 3.444 2.613 3.904 . 0 0 "[ . 1 . 2]" 1
325 1 57 LEU HA 1 60 ILE MD 4.900 . 5.500 2.502 2.138 2.894 . 0 0 "[ . 1 . 2]" 1
326 1 57 LEU QD 1 59 ASP H 4.900 . 5.500 4.625 4.424 4.932 . 0 0 "[ . 1 . 2]" 1
327 1 57 LEU QD 1 60 ILE H 3.900 . 4.500 3.994 3.548 4.348 . 0 0 "[ . 1 . 2]" 1
328 1 57 LEU QD 1 60 ILE MD . . 4.500 2.055 1.823 2.810 0.177 11 0 "[ . 1 . 2]" 1
329 1 57 LEU QD 1 61 PHE H 3.900 . 4.500 2.886 2.323 3.917 . 0 0 "[ . 1 . 2]" 1
330 1 57 LEU QD 1 61 PHE HD2 3.900 . 4.500 2.422 1.915 5.075 0.575 3 1 "[ + . 1 . 2]" 1
331 1 58 GLU H 1 60 ILE MD 4.900 . 5.500 5.337 5.014 5.572 0.072 13 0 "[ . 1 . 2]" 1
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