NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
452280 |
2u2f   |
cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_2u2f
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 1049
_Distance_constraint_stats_list.Viol_count 76
_Distance_constraint_stats_list.Viol_total 2.469
_Distance_constraint_stats_list.Viol_max 0.268
_Distance_constraint_stats_list.Viol_rms 0.0131
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0024
_Distance_constraint_stats_list.Viol_average_violations_only 0.0325
_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 ALA 0.000 0.000 . 0 "[ ]"
1 2 HIS 0.000 0.000 . 0 "[ ]"
1 3 LYS 0.006 0.006 1 0 "[ ]"
1 4 LEU 0.012 0.012 1 0 "[ ]"
1 5 PHE 0.057 0.030 1 0 "[ ]"
1 6 ILE 0.000 0.000 . 0 "[ ]"
1 7 GLY 0.037 0.037 1 0 "[ ]"
1 8 GLY 0.000 0.000 . 0 "[ ]"
1 9 LEU 0.000 0.000 . 0 "[ ]"
1 10 PRO 0.062 0.062 1 0 "[ ]"
1 11 ASN 0.033 0.023 1 0 "[ ]"
1 12 TYR 0.223 0.170 1 0 "[ ]"
1 13 LEU 0.128 0.062 1 0 "[ ]"
1 14 ASN 0.025 0.025 1 0 "[ ]"
1 15 ASP 0.074 0.044 1 0 "[ ]"
1 16 ASP 0.161 0.044 1 0 "[ ]"
1 17 GLN 0.103 0.064 1 0 "[ ]"
1 18 VAL 0.136 0.064 1 0 "[ ]"
1 19 LYS 0.040 0.023 1 0 "[ ]"
1 20 GLU 0.073 0.028 1 0 "[ ]"
1 21 LEU 0.060 0.046 1 0 "[ ]"
1 22 LEU 0.014 0.014 1 0 "[ ]"
1 23 THR 0.097 0.046 1 0 "[ ]"
1 24 SER 0.016 0.016 1 0 "[ ]"
1 25 PHE 0.162 0.088 1 0 "[ ]"
1 26 GLY 0.000 0.000 . 0 "[ ]"
1 27 PRO 0.000 0.000 . 0 "[ ]"
1 28 LEU 0.111 0.063 1 0 "[ ]"
1 29 LYS 0.037 0.037 1 0 "[ ]"
1 30 ALA 0.063 0.063 1 0 "[ ]"
1 31 PHE 0.019 0.019 1 0 "[ ]"
1 32 ASN 0.028 0.020 1 0 "[ ]"
1 33 LEU 0.074 0.042 1 0 "[ ]"
1 34 VAL 0.016 0.016 1 0 "[ ]"
1 35 LYS 0.000 0.000 . 0 "[ ]"
1 36 ASP 0.047 0.042 1 0 "[ ]"
1 37 SER 0.000 0.000 . 0 "[ ]"
1 38 ALA 0.000 0.000 . 0 "[ ]"
1 39 THR 0.005 0.005 1 0 "[ ]"
1 40 GLY 0.000 0.000 . 0 "[ ]"
1 41 LEU 0.102 0.060 1 0 "[ ]"
1 42 SER 0.060 0.060 1 0 "[ ]"
1 43 LYS 0.000 0.000 . 0 "[ ]"
1 44 GLY 0.000 0.000 . 0 "[ ]"
1 45 TYR 0.031 0.016 1 0 "[ ]"
1 46 ALA 0.126 0.042 1 0 "[ ]"
1 47 PHE 0.081 0.049 1 0 "[ ]"
1 48 CYS 0.066 0.028 1 0 "[ ]"
1 49 GLU 0.065 0.037 1 0 "[ ]"
1 50 TYR 0.148 0.065 1 0 "[ ]"
1 51 VAL 0.025 0.025 1 0 "[ ]"
1 52 ASP 0.088 0.063 1 0 "[ ]"
1 53 ILE 0.036 0.023 1 0 "[ ]"
1 54 ASN 0.024 0.012 1 0 "[ ]"
1 55 VAL 0.007 0.007 1 0 "[ ]"
1 56 THR 0.068 0.033 1 0 "[ ]"
1 57 ASP 0.040 0.040 1 0 "[ ]"
1 58 GLN 0.048 0.048 1 0 "[ ]"
1 59 ALA 0.000 0.000 . 0 "[ ]"
1 60 ILE 0.065 0.040 1 0 "[ ]"
1 61 ALA 0.005 0.005 1 0 "[ ]"
1 62 GLY 0.013 0.013 1 0 "[ ]"
1 63 LEU 0.030 0.016 1 0 "[ ]"
1 64 ASN 0.000 0.000 . 0 "[ ]"
1 65 GLY 0.000 0.000 . 0 "[ ]"
1 66 MET 0.000 0.000 . 0 "[ ]"
1 67 GLN 0.278 0.268 1 0 "[ ]"
1 68 LEU 0.363 0.268 1 0 "[ ]"
1 69 GLY 0.053 0.053 1 0 "[ ]"
1 70 ASP 0.000 0.000 . 0 "[ ]"
1 71 LYS 0.006 0.006 1 0 "[ ]"
1 72 LYS 0.026 0.026 1 0 "[ ]"
1 73 LEU 0.079 0.058 1 0 "[ ]"
1 74 LEU 0.028 0.015 1 0 "[ ]"
1 75 VAL 0.000 0.000 . 0 "[ ]"
1 76 GLN 0.000 0.000 . 0 "[ ]"
1 77 ARG 0.102 0.060 1 0 "[ ]"
1 78 ALA 0.000 0.000 . 0 "[ ]"
1 79 SER 0.010 0.010 1 0 "[ ]"
1 80 VAL 0.029 0.020 1 0 "[ ]"
1 81 GLY 0.020 0.020 1 0 "[ ]"
1 82 ALA 0.000 0.000 . 0 "[ ]"
1 83 LYS 0.000 0.000 . 0 "[ ]"
1 84 ASN 0.000 0.000 . 0 "[ ]"
1 85 ALA 0.000 0.000 . 0 "[ ]"
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 ALA HA 1 2 HIS H 3.400 . 5.000 3.201 3.201 3.201 . 0 0 "[ ]" 1
2 1 1 ALA MB 1 2 HIS H 3.100 . 4.500 3.428 3.428 3.428 . 0 0 "[ ]" 1
3 1 2 HIS H 1 2 HIS QB 2.900 . 4.000 2.716 2.716 2.716 . 0 0 "[ ]" 1
4 1 2 HIS H 1 4 LEU QD 3.900 . 6.000 4.352 4.352 4.352 . 0 0 "[ ]" 1
5 1 2 HIS H 1 49 GLU HB3 3.400 . 5.000 4.960 4.960 4.960 . 0 0 "[ ]" 1
6 1 2 HIS H 1 53 ILE MG 3.900 . 6.000 4.429 4.429 4.429 . 0 0 "[ ]" 1
7 1 2 HIS H 1 56 THR HG1 3.900 . 6.000 3.550 3.550 3.550 . 0 0 "[ ]" 1
8 1 2 HIS H 1 79 SER QB 3.900 . 6.000 5.183 5.183 5.183 . 0 0 "[ ]" 1
9 1 3 LYS HB2 1 3 LYS QE 2.600 . 3.500 2.483 2.483 2.483 . 0 0 "[ ]" 1
10 1 2 HIS HA 1 3 LYS H 2.600 . 3.500 2.743 2.743 2.743 . 0 0 "[ ]" 1
11 1 2 HIS QB 1 3 LYS H 3.900 . 6.000 1.904 1.904 1.904 . 0 0 "[ ]" 1
12 1 3 LYS H 1 3 LYS HA 2.600 . 3.500 2.976 2.976 2.976 . 0 0 "[ ]" 1
13 1 3 LYS H 1 3 LYS HB3 3.400 . 5.000 3.711 3.711 3.711 . 0 0 "[ ]" 1
14 1 3 LYS H 1 3 LYS HB2 2.600 . 3.500 2.590 2.590 2.590 . 0 0 "[ ]" 1
15 1 3 LYS H 1 78 ALA MB 3.900 . 6.000 4.283 4.283 4.283 . 0 0 "[ ]" 1
16 1 4 LEU HA 1 4 LEU HB3 2.600 . 3.500 2.481 2.481 2.481 . 0 0 "[ ]" 1
17 1 4 LEU HA 1 4 LEU QD 2.600 . 3.500 1.977 1.977 1.977 . 0 0 "[ ]" 1
18 1 4 LEU HB2 1 4 LEU QD 2.600 . 3.500 2.253 2.253 2.253 . 0 0 "[ ]" 1
19 1 4 LEU QD 1 56 THR HB 4.600 . 7.400 3.510 3.510 3.510 . 0 0 "[ ]" 1
20 1 4 LEU QD 1 77 ARG HA 3.900 . 6.000 1.940 1.940 1.940 . 0 0 "[ ]" 1
21 1 4 LEU HA 1 4 LEU HG 2.600 . 3.500 2.898 2.898 2.898 . 0 0 "[ ]" 1
22 1 3 LYS HA 1 4 LEU H 2.100 . 2.500 2.191 2.191 2.191 . 0 0 "[ ]" 1
23 1 3 LYS HB3 1 4 LEU H 3.400 . 5.000 3.540 3.540 3.540 . 0 0 "[ ]" 1
24 1 3 LYS H 1 4 LEU H 3.400 . 5.000 4.417 4.417 4.417 . 0 0 "[ ]" 1
25 1 4 LEU H 1 4 LEU HA 2.600 . 3.500 2.924 2.924 2.924 . 0 0 "[ ]" 1
26 1 4 LEU H 1 4 LEU HB2 2.600 . 3.500 2.472 2.472 2.472 . 0 0 "[ ]" 1
27 1 4 LEU H 1 4 LEU QD 3.500 . 5.200 3.151 3.151 3.151 . 0 0 "[ ]" 1
28 1 4 LEU H 1 4 LEU HG 2.100 . 2.500 2.283 2.283 2.283 . 0 0 "[ ]" 1
29 1 4 LEU H 1 48 CYS H 2.600 . 3.500 3.267 3.267 3.267 . 0 0 "[ ]" 1
30 1 4 LEU H 1 49 GLU HB3 3.400 . 5.000 4.624 4.624 4.624 . 0 0 "[ ]" 1
31 1 5 PHE HB3 1 78 ALA HA 2.600 . 3.500 3.436 3.436 3.436 . 0 0 "[ ]" 1
32 1 5 PHE HB2 1 78 ALA HA 3.400 . 5.000 3.716 3.716 3.716 . 0 0 "[ ]" 1
33 1 5 PHE QD 1 6 ILE HA 3.600 . 5.500 3.580 3.580 3.580 . 0 0 "[ ]" 1
34 1 5 PHE QD 1 7 GLY HA2 4.400 . 7.000 4.699 4.699 4.699 . 0 0 "[ ]" 1
35 1 5 PHE QD 1 45 TYR HB2 4.400 . 7.000 3.761 3.761 3.761 . 0 0 "[ ]" 1
36 1 5 PHE QD 1 74 LEU HB3 4.400 . 7.000 3.874 3.874 3.874 . 0 0 "[ ]" 1
37 1 5 PHE QD 1 74 LEU HB2 3.600 . 5.500 3.866 3.866 3.866 . 0 0 "[ ]" 1
38 1 5 PHE QD 1 75 VAL HA 3.600 . 5.500 3.325 3.325 3.325 . 0 0 "[ ]" 1
39 1 5 PHE QD 1 76 GLN QG 4.900 . 8.000 2.813 2.813 2.813 . 0 0 "[ ]" 1
40 1 5 PHE QD 1 78 ALA HA 4.400 . 7.000 5.060 5.060 5.060 . 0 0 "[ ]" 1
41 1 5 PHE QE 1 7 GLY HA3 3.600 . 5.500 1.883 1.883 1.883 . 0 0 "[ ]" 1
42 1 5 PHE QE 1 7 GLY HA2 3.600 . 5.500 3.212 3.212 3.212 . 0 0 "[ ]" 1
43 1 5 PHE QE 1 45 TYR HB3 3.600 . 5.500 3.197 3.197 3.197 . 0 0 "[ ]" 1
44 1 5 PHE QE 1 45 TYR HB2 3.600 . 5.500 2.387 2.387 2.387 . 0 0 "[ ]" 1
45 1 5 PHE QE 1 74 LEU HB3 4.400 . 7.000 2.581 2.581 2.581 . 0 0 "[ ]" 1
46 1 4 LEU HA 1 5 PHE H 2.100 . 2.500 2.276 2.276 2.276 . 0 0 "[ ]" 1
47 1 4 LEU HB3 1 5 PHE H 2.600 . 3.500 2.910 2.910 2.910 . 0 0 "[ ]" 1
48 1 4 LEU HB2 1 5 PHE H 3.400 . 5.000 3.953 3.953 3.953 . 0 0 "[ ]" 1
49 1 4 LEU QD 1 5 PHE H 3.900 . 6.000 3.184 3.184 3.184 . 0 0 "[ ]" 1
50 1 4 LEU HG 1 5 PHE H 3.400 . 5.000 4.908 4.908 4.908 . 0 0 "[ ]" 1
51 1 5 PHE H 1 5 PHE HB3 2.100 . 2.500 2.410 2.410 2.410 . 0 0 "[ ]" 1
52 1 5 PHE H 1 5 PHE HB2 2.600 . 3.500 3.273 3.273 3.273 . 0 0 "[ ]" 1
53 1 5 PHE H 1 6 ILE MD 3.900 . 6.000 3.626 3.626 3.626 . 0 0 "[ ]" 1
54 1 5 PHE H 1 76 GLN H 2.600 . 3.500 3.182 3.182 3.182 . 0 0 "[ ]" 1
55 1 5 PHE H 1 77 ARG HA 2.600 . 3.500 3.530 3.530 3.530 0.030 1 0 "[ ]" 1
56 1 5 PHE H 1 78 ALA MB 3.100 . 4.500 2.403 2.403 2.403 . 0 0 "[ ]" 1
57 1 5 PHE HZ 1 7 GLY HA3 3.100 . 4.500 2.035 2.035 2.035 . 0 0 "[ ]" 1
58 1 5 PHE HZ 1 7 GLY HA2 3.100 . 4.500 2.650 2.650 2.650 . 0 0 "[ ]" 1
59 1 5 PHE HZ 1 45 TYR HB3 2.600 . 3.500 2.493 2.493 2.493 . 0 0 "[ ]" 1
60 1 5 PHE HZ 1 45 TYR HB2 2.600 . 3.500 2.511 2.511 2.511 . 0 0 "[ ]" 1
61 1 5 PHE HZ 1 74 LEU HG 3.400 . 5.000 5.015 5.015 5.015 0.015 1 0 "[ ]" 1
62 1 6 ILE HA 1 6 ILE HB 2.600 . 3.500 3.026 3.026 3.026 . 0 0 "[ ]" 1
63 1 6 ILE MD 1 47 PHE HA 3.100 . 4.500 3.182 3.182 3.182 . 0 0 "[ ]" 1
64 1 6 ILE MD 1 75 VAL HA 3.900 . 6.000 4.221 4.221 4.221 . 0 0 "[ ]" 1
65 1 6 ILE HA 1 6 ILE QG 2.900 . 4.000 2.213 2.213 2.213 . 0 0 "[ ]" 1
66 1 6 ILE HA 1 6 ILE MG 2.500 . 3.100 2.485 2.485 2.485 . 0 0 "[ ]" 1
67 1 6 ILE MG 1 8 GLY HA3 3.100 . 4.500 3.696 3.696 3.696 . 0 0 "[ ]" 1
68 1 6 ILE MG 1 8 GLY HA2 3.900 . 6.000 4.537 4.537 4.537 . 0 0 "[ ]" 1
69 1 6 ILE MG 1 9 LEU HA 3.100 . 4.500 3.666 3.666 3.666 . 0 0 "[ ]" 1
70 1 6 ILE MG 1 10 PRO QD 3.900 . 6.000 4.528 4.528 4.528 . 0 0 "[ ]" 1
71 1 6 ILE MG 1 46 ALA MB 3.900 . 6.000 3.538 3.538 3.538 . 0 0 "[ ]" 1
72 1 6 ILE MG 1 75 VAL HA 3.900 . 6.000 4.127 4.127 4.127 . 0 0 "[ ]" 1
73 1 5 PHE HA 1 6 ILE H 2.100 . 2.500 2.217 2.217 2.217 . 0 0 "[ ]" 1
74 1 5 PHE QD 1 6 ILE H 3.600 . 5.500 3.474 3.474 3.474 . 0 0 "[ ]" 1
75 1 6 ILE H 1 6 ILE HA 2.600 . 3.500 2.994 2.994 2.994 . 0 0 "[ ]" 1
76 1 6 ILE H 1 6 ILE HB 2.100 . 2.500 2.496 2.496 2.496 . 0 0 "[ ]" 1
77 1 6 ILE H 1 6 ILE MD 2.600 . 3.500 2.359 2.359 2.359 . 0 0 "[ ]" 1
78 1 6 ILE H 1 6 ILE QG 3.100 . 4.500 3.618 3.618 3.618 . 0 0 "[ ]" 1
79 1 6 ILE H 1 6 ILE MG 3.100 . 4.500 3.770 3.770 3.770 . 0 0 "[ ]" 1
80 1 6 ILE H 1 47 PHE HA 2.600 . 3.500 3.318 3.318 3.318 . 0 0 "[ ]" 1
81 1 7 GLY HA2 1 45 TYR HA 2.600 . 3.500 2.453 2.453 2.453 . 0 0 "[ ]" 1
82 1 6 ILE HA 1 7 GLY H 2.100 . 2.500 2.305 2.305 2.305 . 0 0 "[ ]" 1
83 1 6 ILE MG 1 7 GLY H 3.100 . 4.500 3.477 3.477 3.477 . 0 0 "[ ]" 1
84 1 7 GLY H 1 7 GLY HA3 2.100 . 2.500 2.425 2.425 2.425 . 0 0 "[ ]" 1
85 1 7 GLY H 1 7 GLY HA2 2.600 . 3.500 2.973 2.973 2.973 . 0 0 "[ ]" 1
86 1 7 GLY H 1 9 LEU H 3.900 . 6.000 5.169 5.169 5.169 . 0 0 "[ ]" 1
87 1 7 GLY H 1 74 LEU H 3.400 . 5.000 3.640 3.640 3.640 . 0 0 "[ ]" 1
88 1 7 GLY H 1 75 VAL HA 2.600 . 3.500 3.197 3.197 3.197 . 0 0 "[ ]" 1
89 1 7 GLY H 1 75 VAL MG2 3.100 . 4.500 3.305 3.305 3.305 . 0 0 "[ ]" 1
90 1 8 GLY HA3 1 73 LEU HA 3.400 . 5.000 1.999 1.999 1.999 . 0 0 "[ ]" 1
91 1 5 PHE HZ 1 8 GLY H 3.900 . 6.000 5.167 5.167 5.167 . 0 0 "[ ]" 1
92 1 6 ILE MG 1 8 GLY H 3.100 . 4.500 2.195 2.195 2.195 . 0 0 "[ ]" 1
93 1 7 GLY HA3 1 8 GLY H 3.400 . 5.000 3.574 3.574 3.574 . 0 0 "[ ]" 1
94 1 8 GLY H 1 8 GLY HA3 2.600 . 3.500 2.698 2.698 2.698 . 0 0 "[ ]" 1
95 1 8 GLY H 1 8 GLY HA2 2.600 . 3.500 2.949 2.949 2.949 . 0 0 "[ ]" 1
96 1 8 GLY H 1 9 LEU HG 3.400 . 5.000 2.664 2.664 2.664 . 0 0 "[ ]" 1
97 1 8 GLY H 1 9 LEU H 2.100 . 2.500 1.873 1.873 1.873 . 0 0 "[ ]" 1
98 1 8 GLY H 1 45 TYR HA 2.600 . 3.500 3.287 3.287 3.287 . 0 0 "[ ]" 1
99 1 8 GLY H 1 45 TYR HB3 3.400 . 5.000 4.339 4.339 4.339 . 0 0 "[ ]" 1
100 1 9 LEU HA 1 9 LEU HB3 2.600 . 3.500 2.470 2.470 2.470 . 0 0 "[ ]" 1
101 1 9 LEU HB3 1 11 ASN HA 3.400 . 5.000 4.827 4.827 4.827 . 0 0 "[ ]" 1
102 1 9 LEU HB2 1 44 GLY QA 3.100 . 4.500 3.163 3.163 3.163 . 0 0 "[ ]" 1
103 1 6 ILE HB 1 9 LEU MD1 3.100 . 4.500 3.200 3.200 3.200 . 0 0 "[ ]" 1
104 1 6 ILE MG 1 9 LEU MD1 3.900 . 6.000 2.791 2.791 2.791 . 0 0 "[ ]" 1
105 1 9 LEU HA 1 9 LEU MD1 3.100 . 4.500 3.830 3.830 3.830 . 0 0 "[ ]" 1
106 1 9 LEU MD1 1 18 VAL HA 3.900 . 6.000 4.700 4.700 4.700 . 0 0 "[ ]" 1
107 1 9 LEU MD1 1 18 VAL HB 3.900 . 6.000 4.249 4.249 4.249 . 0 0 "[ ]" 1
108 1 9 LEU MD1 1 18 VAL MG1 3.100 . 4.500 1.938 1.938 1.938 . 0 0 "[ ]" 1
109 1 9 LEU MD1 1 21 LEU QD 5.100 . 8.400 4.642 4.642 4.642 . 0 0 "[ ]" 1
110 1 9 LEU MD1 1 44 GLY QA 4.400 . 7.000 4.142 4.142 4.142 . 0 0 "[ ]" 1
111 1 9 LEU MD1 1 45 TYR HA 3.100 . 4.500 2.348 2.348 2.348 . 0 0 "[ ]" 1
112 1 9 LEU MD1 1 46 ALA MB 3.100 . 4.500 1.936 1.936 1.936 . 0 0 "[ ]" 1
113 1 9 LEU HA 1 9 LEU MD2 2.600 . 3.500 2.162 2.162 2.162 . 0 0 "[ ]" 1
114 1 9 LEU HB2 1 9 LEU MD2 3.100 . 4.500 3.179 3.179 3.179 . 0 0 "[ ]" 1
115 1 9 LEU MD2 1 10 PRO QD 3.600 . 5.500 2.365 2.365 2.365 . 0 0 "[ ]" 1
116 1 9 LEU MD2 1 10 PRO QG 4.400 . 7.000 3.959 3.959 3.959 . 0 0 "[ ]" 1
117 1 9 LEU MD2 1 18 VAL HA 3.900 . 6.000 3.424 3.424 3.424 . 0 0 "[ ]" 1
118 1 9 LEU MD2 1 18 VAL HB 3.900 . 6.000 4.274 4.274 4.274 . 0 0 "[ ]" 1
119 1 9 LEU MD2 1 18 VAL MG1 3.100 . 4.500 1.804 1.804 1.804 . 0 0 "[ ]" 1
120 1 9 LEU MD2 1 18 VAL MG2 3.100 . 4.500 2.586 2.586 2.586 . 0 0 "[ ]" 1
121 1 9 LEU MD2 1 21 LEU HB2 3.900 . 6.000 4.347 4.347 4.347 . 0 0 "[ ]" 1
122 1 9 LEU MD2 1 21 LEU QD 5.100 . 8.400 2.977 2.977 2.977 . 0 0 "[ ]" 1
123 1 9 LEU MD2 1 45 TYR HA 3.900 . 6.000 4.457 4.457 4.457 . 0 0 "[ ]" 1
124 1 9 LEU HA 1 9 LEU HG 2.600 . 3.500 2.944 2.944 2.944 . 0 0 "[ ]" 1
125 1 9 LEU HG 1 45 TYR HA 3.400 . 5.000 2.963 2.963 2.963 . 0 0 "[ ]" 1
126 1 7 GLY HA3 1 9 LEU H 3.400 . 5.000 4.861 4.861 4.861 . 0 0 "[ ]" 1
127 1 8 GLY HA3 1 9 LEU H 2.600 . 3.500 3.439 3.439 3.439 . 0 0 "[ ]" 1
128 1 8 GLY HA2 1 9 LEU H 2.600 . 3.500 3.081 3.081 3.081 . 0 0 "[ ]" 1
129 1 9 LEU H 1 9 LEU HA 2.600 . 3.500 2.892 2.892 2.892 . 0 0 "[ ]" 1
130 1 9 LEU H 1 9 LEU HB2 2.100 . 2.500 2.499 2.499 2.499 . 0 0 "[ ]" 1
131 1 9 LEU H 1 9 LEU MD1 3.100 . 4.500 3.464 3.464 3.464 . 0 0 "[ ]" 1
132 1 9 LEU H 1 9 LEU MD2 3.100 . 4.500 3.407 3.407 3.407 . 0 0 "[ ]" 1
133 1 9 LEU H 1 9 LEU HG 2.100 . 2.500 2.135 2.135 2.135 . 0 0 "[ ]" 1
134 1 9 LEU H 1 44 GLY QA 3.900 . 6.000 4.106 4.106 4.106 . 0 0 "[ ]" 1
135 1 9 LEU H 1 45 TYR HA 2.600 . 3.500 3.152 3.152 3.152 . 0 0 "[ ]" 1
136 1 9 LEU H 1 73 LEU QD 3.800 . 5.900 4.037 4.037 4.037 . 0 0 "[ ]" 1
137 1 10 PRO HA 1 10 PRO HB3 2.600 . 3.500 2.304 2.304 2.304 . 0 0 "[ ]" 1
138 1 10 PRO HB3 1 10 PRO QD 3.100 . 4.500 3.179 3.179 3.179 . 0 0 "[ ]" 1
139 1 9 LEU HA 1 10 PRO QD 2.600 . 3.500 1.834 1.834 1.834 . 0 0 "[ ]" 1
140 1 9 LEU HA 1 10 PRO QG 3.900 . 6.000 3.827 3.827 3.827 . 0 0 "[ ]" 1
141 1 11 ASN HA 1 11 ASN QB 2.600 . 3.500 2.199 2.199 2.199 . 0 0 "[ ]" 1
142 1 11 ASN HA 1 11 ASN HD21 3.400 . 5.000 3.949 3.949 3.949 . 0 0 "[ ]" 1
143 1 11 ASN QB 1 11 ASN HD21 3.100 . 4.500 2.393 2.393 2.393 . 0 0 "[ ]" 1
144 1 11 ASN HA 1 11 ASN HD22 3.400 . 5.000 5.023 5.023 5.023 0.023 1 0 "[ ]" 1
145 1 11 ASN QB 1 11 ASN HD22 3.100 . 4.500 3.369 3.369 3.369 . 0 0 "[ ]" 1
146 1 12 TYR HA 1 12 TYR HB3 2.100 . 2.500 2.388 2.388 2.388 . 0 0 "[ ]" 1
147 1 12 TYR HA 1 12 TYR HB2 2.100 . 2.500 2.544 2.544 2.544 0.044 1 0 "[ ]" 1
148 1 10 PRO HB3 1 12 TYR QD 3.600 . 5.500 4.659 4.659 4.659 . 0 0 "[ ]" 1
149 1 12 TYR HA 1 12 TYR QD 2.600 . 3.500 3.670 3.670 3.670 0.170 1 0 "[ ]" 1
150 1 12 TYR HB3 1 12 TYR QD 2.600 . 3.500 2.299 2.299 2.299 . 0 0 "[ ]" 1
151 1 12 TYR HB2 1 12 TYR QD 2.600 . 3.500 2.531 2.531 2.531 . 0 0 "[ ]" 1
152 1 12 TYR H 1 12 TYR QD 3.100 . 4.500 2.654 2.654 2.654 . 0 0 "[ ]" 1
153 1 12 TYR QD 1 13 LEU MD2 3.600 . 5.500 2.279 2.279 2.279 . 0 0 "[ ]" 1
154 1 12 TYR QD 1 13 LEU H 3.600 . 5.500 3.621 3.621 3.621 . 0 0 "[ ]" 1
155 1 12 TYR HB3 1 12 TYR QE 3.100 . 4.500 4.394 4.394 4.394 . 0 0 "[ ]" 1
156 1 12 TYR HB2 1 12 TYR QE 3.100 . 4.500 4.458 4.458 4.458 . 0 0 "[ ]" 1
157 1 12 TYR QE 1 13 LEU HG 4.400 . 7.000 3.116 3.116 3.116 . 0 0 "[ ]" 1
158 1 10 PRO HA 1 12 TYR H 3.400 . 5.000 4.963 4.963 4.963 . 0 0 "[ ]" 1
159 1 10 PRO HB3 1 12 TYR H 3.400 . 5.000 4.434 4.434 4.434 . 0 0 "[ ]" 1
160 1 10 PRO HB2 1 12 TYR H 2.600 . 3.500 2.681 2.681 2.681 . 0 0 "[ ]" 1
161 1 11 ASN HA 1 12 TYR H 2.600 . 3.500 3.509 3.509 3.509 0.009 1 0 "[ ]" 1
162 1 11 ASN QB 1 12 TYR H 3.900 . 6.000 3.533 3.533 3.533 . 0 0 "[ ]" 1
163 1 12 TYR H 1 12 TYR HA 2.600 . 3.500 2.934 2.934 2.934 . 0 0 "[ ]" 1
164 1 12 TYR H 1 12 TYR HB3 2.600 . 3.500 2.883 2.883 2.883 . 0 0 "[ ]" 1
165 1 12 TYR H 1 13 LEU HG 3.400 . 5.000 3.506 3.506 3.506 . 0 0 "[ ]" 1
166 1 12 TYR H 1 13 LEU H 2.600 . 3.500 2.788 2.788 2.788 . 0 0 "[ ]" 1
167 1 13 LEU HA 1 13 LEU HB2 2.600 . 3.500 3.034 3.034 3.034 . 0 0 "[ ]" 1
168 1 9 LEU HA 1 13 LEU MD1 3.100 . 4.500 3.367 3.367 3.367 . 0 0 "[ ]" 1
169 1 10 PRO QD 1 13 LEU MD1 3.600 . 5.500 1.738 1.738 1.738 0.062 1 0 "[ ]" 1
170 1 10 PRO QG 1 13 LEU MD1 3.100 . 4.500 1.904 1.904 1.904 . 0 0 "[ ]" 1
171 1 13 LEU HA 1 13 LEU MD1 3.100 . 4.500 3.823 3.823 3.823 . 0 0 "[ ]" 1
172 1 13 LEU HB2 1 13 LEU MD1 2.600 . 3.500 2.229 2.229 2.229 . 0 0 "[ ]" 1
173 1 13 LEU MD1 1 18 VAL HA 3.100 . 4.500 2.769 2.769 2.769 . 0 0 "[ ]" 1
174 1 13 LEU MD1 1 18 VAL MG2 3.100 . 4.500 1.892 1.892 1.892 . 0 0 "[ ]" 1
175 1 13 LEU HA 1 13 LEU MD2 3.900 . 6.000 1.846 1.846 1.846 . 0 0 "[ ]" 1
176 1 13 LEU MD2 1 17 GLN HA 3.900 . 6.000 3.863 3.863 3.863 . 0 0 "[ ]" 1
177 1 13 LEU HA 1 13 LEU HG 3.400 . 5.000 2.976 2.976 2.976 . 0 0 "[ ]" 1
178 1 10 PRO HB2 1 13 LEU H 3.400 . 5.000 4.544 4.544 4.544 . 0 0 "[ ]" 1
179 1 11 ASN HA 1 13 LEU H 3.400 . 5.000 3.455 3.455 3.455 . 0 0 "[ ]" 1
180 1 12 TYR HB3 1 13 LEU H 3.400 . 5.000 4.595 4.595 4.595 . 0 0 "[ ]" 1
181 1 13 LEU H 1 13 LEU HA 2.600 . 3.500 2.973 2.973 2.973 . 0 0 "[ ]" 1
182 1 13 LEU H 1 13 LEU HB2 2.600 . 3.500 2.508 2.508 2.508 . 0 0 "[ ]" 1
183 1 13 LEU H 1 13 LEU MD1 3.100 . 4.500 3.717 3.717 3.717 . 0 0 "[ ]" 1
184 1 13 LEU H 1 13 LEU MD2 3.100 . 4.500 3.648 3.648 3.648 . 0 0 "[ ]" 1
185 1 13 LEU H 1 13 LEU HG 2.100 . 2.500 2.504 2.504 2.504 0.004 1 0 "[ ]" 1
186 1 13 LEU H 1 18 VAL MG2 3.900 . 6.000 4.165 4.165 4.165 . 0 0 "[ ]" 1
187 1 14 ASN HA 1 14 ASN HB2 2.600 . 3.500 2.611 2.611 2.611 . 0 0 "[ ]" 1
188 1 14 ASN HB2 1 14 ASN HD21 2.600 . 3.500 2.988 2.988 2.988 . 0 0 "[ ]" 1
189 1 14 ASN HB3 1 14 ASN HD22 3.400 . 5.000 3.561 3.561 3.561 . 0 0 "[ ]" 1
190 1 14 ASN HB2 1 14 ASN HD22 3.400 . 5.000 3.820 3.820 3.820 . 0 0 "[ ]" 1
191 1 14 ASN HD22 1 17 GLN QG 3.100 . 4.500 2.737 2.737 2.737 . 0 0 "[ ]" 1
192 1 13 LEU HA 1 14 ASN H 2.100 . 2.500 2.469 2.469 2.469 . 0 0 "[ ]" 1
193 1 13 LEU HB3 1 14 ASN H 2.600 . 3.500 2.423 2.423 2.423 . 0 0 "[ ]" 1
194 1 13 LEU HG 1 14 ASN H 3.400 . 5.000 4.832 4.832 4.832 . 0 0 "[ ]" 1
195 1 13 LEU H 1 14 ASN H 3.400 . 5.000 4.584 4.584 4.584 . 0 0 "[ ]" 1
196 1 14 ASN H 1 17 GLN HB3 2.600 . 3.500 3.487 3.487 3.487 . 0 0 "[ ]" 1
197 1 14 ASN H 1 17 GLN QG 3.100 . 4.500 3.612 3.612 3.612 . 0 0 "[ ]" 1
198 1 14 ASN H 1 17 GLN H 2.600 . 3.500 3.095 3.095 3.095 . 0 0 "[ ]" 1
199 1 15 ASP HA 1 15 ASP HB3 2.600 . 3.500 3.029 3.029 3.029 . 0 0 "[ ]" 1
200 1 15 ASP HB3 1 16 ASP HA 3.400 . 5.000 4.253 4.253 4.253 . 0 0 "[ ]" 1
201 1 14 ASN HA 1 15 ASP H 3.400 . 5.000 3.448 3.448 3.448 . 0 0 "[ ]" 1
202 1 14 ASN HB3 1 15 ASP H 2.600 . 3.500 3.346 3.346 3.346 . 0 0 "[ ]" 1
203 1 14 ASN HB2 1 15 ASP H 2.100 . 2.500 1.953 1.953 1.953 . 0 0 "[ ]" 1
204 1 14 ASN HD22 1 15 ASP H 3.400 . 5.000 3.928 3.928 3.928 . 0 0 "[ ]" 1
205 1 15 ASP H 1 15 ASP HA 2.600 . 3.500 2.989 2.989 2.989 . 0 0 "[ ]" 1
206 1 15 ASP H 1 15 ASP HB3 2.600 . 3.500 2.708 2.708 2.708 . 0 0 "[ ]" 1
207 1 15 ASP H 1 16 ASP H 2.600 . 3.500 1.980 1.980 1.980 . 0 0 "[ ]" 1
208 1 16 ASP HA 1 16 ASP QB 2.600 . 3.500 2.491 2.491 2.491 . 0 0 "[ ]" 1
209 1 14 ASN HB3 1 16 ASP H 3.400 . 5.000 5.025 5.025 5.025 0.025 1 0 "[ ]" 1
210 1 14 ASN HB2 1 16 ASP H 3.400 . 5.000 3.720 3.720 3.720 . 0 0 "[ ]" 1
211 1 15 ASP HA 1 16 ASP H 2.600 . 3.500 3.544 3.544 3.544 0.044 1 0 "[ ]" 1
212 1 15 ASP HB3 1 16 ASP H 2.100 . 2.500 2.530 2.530 2.530 0.030 1 0 "[ ]" 1
213 1 15 ASP HB2 1 16 ASP H 3.400 . 5.000 3.778 3.778 3.778 . 0 0 "[ ]" 1
214 1 16 ASP H 1 16 ASP HA 2.600 . 3.500 2.929 2.929 2.929 . 0 0 "[ ]" 1
215 1 16 ASP H 1 31 PHE QE 4.400 . 7.000 4.874 4.874 4.874 . 0 0 "[ ]" 1
216 1 17 GLN HA 1 17 GLN HB2 2.600 . 3.500 3.025 3.025 3.025 . 0 0 "[ ]" 1
217 1 17 GLN HB2 1 17 GLN QG 2.600 . 3.500 2.383 2.383 2.383 . 0 0 "[ ]" 1
218 1 17 GLN HA 1 17 GLN HE21 3.400 . 5.000 4.704 4.704 4.704 . 0 0 "[ ]" 1
219 1 17 GLN HE21 1 17 GLN QG 3.100 . 4.500 2.615 2.615 2.615 . 0 0 "[ ]" 1
220 1 13 LEU MD2 1 17 GLN HE22 3.100 . 4.500 3.102 3.102 3.102 . 0 0 "[ ]" 1
221 1 17 GLN HB2 1 17 GLN HE22 2.600 . 3.500 3.513 3.513 3.513 0.013 1 0 "[ ]" 1
222 1 17 GLN HE22 1 17 GLN QG 3.100 . 4.500 3.440 3.440 3.440 . 0 0 "[ ]" 1
223 1 17 GLN HA 1 17 GLN QG 2.500 . 3.100 2.300 2.300 2.300 . 0 0 "[ ]" 1
224 1 16 ASP HA 1 17 GLN H 2.600 . 3.500 3.449 3.449 3.449 . 0 0 "[ ]" 1
225 1 16 ASP QB 1 17 GLN H 3.100 . 4.500 3.062 3.062 3.062 . 0 0 "[ ]" 1
226 1 16 ASP H 1 17 GLN H 2.100 . 2.500 2.414 2.414 2.414 . 0 0 "[ ]" 1
227 1 17 GLN H 1 17 GLN HA 2.600 . 3.500 2.940 2.940 2.940 . 0 0 "[ ]" 1
228 1 17 GLN H 1 17 GLN HB2 2.100 . 2.500 2.341 2.341 2.341 . 0 0 "[ ]" 1
229 1 17 GLN H 1 17 GLN QG 3.100 . 4.500 2.649 2.649 2.649 . 0 0 "[ ]" 1
230 1 15 ASP HA 1 18 VAL HB 2.600 . 3.500 3.326 3.326 3.326 . 0 0 "[ ]" 1
231 1 18 VAL HA 1 18 VAL HB 2.600 . 3.500 3.037 3.037 3.037 . 0 0 "[ ]" 1
232 1 18 VAL HA 1 18 VAL MG1 2.500 . 3.100 2.347 2.347 2.347 . 0 0 "[ ]" 1
233 1 13 LEU HB3 1 18 VAL MG2 2.600 . 3.500 1.738 1.738 1.738 0.062 1 0 "[ ]" 1
234 1 15 ASP HA 1 18 VAL MG2 3.900 . 6.000 3.987 3.987 3.987 . 0 0 "[ ]" 1
235 1 18 VAL HA 1 18 VAL MG2 2.500 . 3.100 2.268 2.268 2.268 . 0 0 "[ ]" 1
236 1 13 LEU HB3 1 18 VAL H 3.400 . 5.000 2.835 2.835 2.835 . 0 0 "[ ]" 1
237 1 15 ASP HA 1 18 VAL H 3.400 . 5.000 3.876 3.876 3.876 . 0 0 "[ ]" 1
238 1 17 GLN HA 1 18 VAL H 2.600 . 3.500 3.564 3.564 3.564 0.064 1 0 "[ ]" 1
239 1 17 GLN HB3 1 18 VAL H 2.600 . 3.500 3.264 3.264 3.264 . 0 0 "[ ]" 1
240 1 17 GLN HB2 1 18 VAL H 2.600 . 3.500 2.427 2.427 2.427 . 0 0 "[ ]" 1
241 1 17 GLN QG 1 18 VAL H 3.900 . 6.000 4.104 4.104 4.104 . 0 0 "[ ]" 1
242 1 18 VAL H 1 18 VAL HA 2.600 . 3.500 2.881 2.881 2.881 . 0 0 "[ ]" 1
243 1 18 VAL H 1 18 VAL HB 2.100 . 2.500 2.510 2.510 2.510 0.010 1 0 "[ ]" 1
244 1 18 VAL H 1 18 VAL MG2 2.600 . 3.500 2.243 2.243 2.243 . 0 0 "[ ]" 1
245 1 16 ASP HA 1 19 LYS HB3 2.100 . 2.500 2.283 2.283 2.283 . 0 0 "[ ]" 1
246 1 19 LYS HA 1 19 LYS HB3 2.600 . 3.500 3.034 3.034 3.034 . 0 0 "[ ]" 1
247 1 16 ASP HA 1 19 LYS HB2 2.600 . 3.500 3.511 3.511 3.511 0.011 1 0 "[ ]" 1
248 1 19 LYS HA 1 19 LYS HB2 2.100 . 2.500 2.424 2.424 2.424 . 0 0 "[ ]" 1
249 1 19 LYS HB2 1 19 LYS QE 3.900 . 6.000 3.970 3.970 3.970 . 0 0 "[ ]" 1
250 1 16 ASP HA 1 19 LYS QG 3.100 . 4.500 3.869 3.869 3.869 . 0 0 "[ ]" 1
251 1 19 LYS HA 1 19 LYS QG 2.500 . 3.100 2.391 2.391 2.391 . 0 0 "[ ]" 1
252 1 19 LYS HB2 1 19 LYS QG 2.600 . 3.500 2.483 2.483 2.483 . 0 0 "[ ]" 1
253 1 19 LYS QE 1 19 LYS QG 3.100 . 4.500 1.982 1.982 1.982 . 0 0 "[ ]" 1
254 1 16 ASP HA 1 19 LYS H 2.600 . 3.500 3.523 3.523 3.523 0.023 1 0 "[ ]" 1
255 1 18 VAL MG2 1 19 LYS H 3.900 . 6.000 3.993 3.993 3.993 . 0 0 "[ ]" 1
256 1 19 LYS H 1 19 LYS HA 2.600 . 3.500 2.939 2.939 2.939 . 0 0 "[ ]" 1
257 1 19 LYS H 1 19 LYS HB3 2.100 . 2.500 2.399 2.399 2.399 . 0 0 "[ ]" 1
258 1 19 LYS H 1 19 LYS HB2 2.600 . 3.500 2.835 2.835 2.835 . 0 0 "[ ]" 1
259 1 19 LYS H 1 20 GLU H 2.100 . 2.500 2.506 2.506 2.506 0.006 1 0 "[ ]" 1
260 1 19 LYS H 1 21 LEU H 3.400 . 5.000 3.615 3.615 3.615 . 0 0 "[ ]" 1
261 1 19 LYS H 1 31 PHE QE 3.600 . 5.500 3.720 3.720 3.720 . 0 0 "[ ]" 1
262 1 19 LYS H 1 31 PHE HZ 3.100 . 4.500 3.504 3.504 3.504 . 0 0 "[ ]" 1
263 1 20 GLU HA 1 23 THR HB 2.100 . 2.500 2.514 2.514 2.514 0.014 1 0 "[ ]" 1
264 1 17 GLN HA 1 20 GLU QB 3.100 . 4.500 2.851 2.851 2.851 . 0 0 "[ ]" 1
265 1 20 GLU HA 1 20 GLU QB 2.600 . 3.500 2.307 2.307 2.307 . 0 0 "[ ]" 1
266 1 20 GLU HA 1 20 GLU QG 2.900 . 4.000 2.470 2.470 2.470 . 0 0 "[ ]" 1
267 1 16 ASP HA 1 20 GLU H 2.600 . 3.500 3.528 3.528 3.528 0.028 1 0 "[ ]" 1
268 1 17 GLN HA 1 20 GLU H 2.600 . 3.500 3.526 3.526 3.526 0.026 1 0 "[ ]" 1
269 1 18 VAL HA 1 20 GLU H 3.400 . 5.000 4.858 4.858 4.858 . 0 0 "[ ]" 1
270 1 19 LYS HA 1 20 GLU H 3.400 . 5.000 3.584 3.584 3.584 . 0 0 "[ ]" 1
271 1 19 LYS HB3 1 20 GLU H 2.600 . 3.500 2.386 2.386 2.386 . 0 0 "[ ]" 1
272 1 19 LYS QG 1 20 GLU H 3.100 . 4.500 3.161 3.161 3.161 . 0 0 "[ ]" 1
273 1 20 GLU H 1 20 GLU HA 2.600 . 3.500 2.824 2.824 2.824 . 0 0 "[ ]" 1
274 1 20 GLU H 1 20 GLU QB 2.500 . 3.100 2.260 2.260 2.260 . 0 0 "[ ]" 1
275 1 20 GLU H 1 20 GLU QG 3.100 . 4.500 3.956 3.956 3.956 . 0 0 "[ ]" 1
276 1 20 GLU H 1 21 LEU H 2.600 . 3.500 2.732 2.732 2.732 . 0 0 "[ ]" 1
277 1 18 VAL HA 1 21 LEU HB3 3.400 . 5.000 4.423 4.423 4.423 . 0 0 "[ ]" 1
278 1 21 LEU HA 1 21 LEU HB3 2.100 . 2.500 2.495 2.495 2.495 . 0 0 "[ ]" 1
279 1 18 VAL HA 1 21 LEU HB2 2.600 . 3.500 3.040 3.040 3.040 . 0 0 "[ ]" 1
280 1 21 LEU HA 1 21 LEU QD 2.600 . 3.500 2.276 2.276 2.276 . 0 0 "[ ]" 1
281 1 18 VAL HA 1 21 LEU HG 2.600 . 3.500 3.453 3.453 3.453 . 0 0 "[ ]" 1
282 1 21 LEU HA 1 21 LEU HG 2.600 . 3.500 2.773 2.773 2.773 . 0 0 "[ ]" 1
283 1 18 VAL HA 1 21 LEU H 3.400 . 5.000 3.736 3.736 3.736 . 0 0 "[ ]" 1
284 1 19 LYS HA 1 21 LEU H 3.400 . 5.000 3.692 3.692 3.692 . 0 0 "[ ]" 1
285 1 20 GLU HA 1 21 LEU H 2.600 . 3.500 3.441 3.441 3.441 . 0 0 "[ ]" 1
286 1 20 GLU QB 1 21 LEU H 3.100 . 4.500 3.081 3.081 3.081 . 0 0 "[ ]" 1
287 1 20 GLU QG 1 21 LEU H 3.100 . 4.500 3.758 3.758 3.758 . 0 0 "[ ]" 1
288 1 21 LEU H 1 21 LEU HA 2.600 . 3.500 2.921 2.921 2.921 . 0 0 "[ ]" 1
289 1 21 LEU H 1 21 LEU QD 3.000 . 4.200 3.129 3.129 3.129 . 0 0 "[ ]" 1
290 1 21 LEU H 1 21 LEU HG 2.100 . 2.500 2.340 2.340 2.340 . 0 0 "[ ]" 1
291 1 22 LEU HA 1 22 LEU HB3 2.100 . 2.500 2.468 2.468 2.468 . 0 0 "[ ]" 1
292 1 19 LYS HA 1 22 LEU HB2 2.600 . 3.500 3.300 3.300 3.300 . 0 0 "[ ]" 1
293 1 22 LEU HA 1 22 LEU QD 2.600 . 3.500 2.259 2.259 2.259 . 0 0 "[ ]" 1
294 1 22 LEU HA 1 22 LEU HG 2.600 . 3.500 2.853 2.853 2.853 . 0 0 "[ ]" 1
295 1 18 VAL HA 1 22 LEU H 3.400 . 5.000 4.634 4.634 4.634 . 0 0 "[ ]" 1
296 1 19 LYS HA 1 22 LEU H 2.600 . 3.500 3.277 3.277 3.277 . 0 0 "[ ]" 1
297 1 20 GLU HA 1 22 LEU H 3.400 . 5.000 4.648 4.648 4.648 . 0 0 "[ ]" 1
298 1 21 LEU HA 1 22 LEU H 3.400 . 5.000 3.570 3.570 3.570 . 0 0 "[ ]" 1
299 1 21 LEU HB3 1 22 LEU H 2.600 . 3.500 3.490 3.490 3.490 . 0 0 "[ ]" 1
300 1 21 LEU H 1 22 LEU H 2.100 . 2.500 2.514 2.514 2.514 0.014 1 0 "[ ]" 1
301 1 22 LEU H 1 22 LEU HA 2.600 . 3.500 2.945 2.945 2.945 . 0 0 "[ ]" 1
302 1 22 LEU H 1 22 LEU QD 3.500 . 5.200 3.136 3.136 3.136 . 0 0 "[ ]" 1
303 1 22 LEU H 1 22 LEU HG 2.100 . 2.500 2.331 2.331 2.331 . 0 0 "[ ]" 1
304 1 22 LEU H 1 28 LEU MD2 3.900 . 6.000 4.796 4.796 4.796 . 0 0 "[ ]" 1
305 1 23 THR HA 1 23 THR HB 2.600 . 3.500 2.782 2.782 2.782 . 0 0 "[ ]" 1
306 1 20 GLU HA 1 23 THR HG1 3.100 . 4.500 4.438 4.438 4.438 . 0 0 "[ ]" 1
307 1 23 THR HA 1 23 THR HG1 2.500 . 3.100 2.562 2.562 2.562 . 0 0 "[ ]" 1
308 1 23 THR HB 1 23 THR HG1 2.600 . 3.500 2.160 2.160 2.160 . 0 0 "[ ]" 1
309 1 23 THR HG1 1 27 PRO HA 3.100 . 4.500 3.242 3.242 3.242 . 0 0 "[ ]" 1
310 1 19 LYS HA 1 23 THR H 3.400 . 5.000 4.634 4.634 4.634 . 0 0 "[ ]" 1
311 1 19 LYS QG 1 23 THR H 3.900 . 6.000 4.392 4.392 4.392 . 0 0 "[ ]" 1
312 1 20 GLU HA 1 23 THR H 2.600 . 3.500 3.466 3.466 3.466 . 0 0 "[ ]" 1
313 1 21 LEU H 1 23 THR H 2.600 . 3.500 3.546 3.546 3.546 0.046 1 0 "[ ]" 1
314 1 22 LEU HB2 1 23 THR H 3.400 . 5.000 3.744 3.744 3.744 . 0 0 "[ ]" 1
315 1 22 LEU H 1 23 THR H 2.600 . 3.500 2.599 2.599 2.599 . 0 0 "[ ]" 1
316 1 23 THR H 1 23 THR HA 2.600 . 3.500 2.989 2.989 2.989 . 0 0 "[ ]" 1
317 1 23 THR H 1 23 THR HG1 3.100 . 4.500 4.152 4.152 4.152 . 0 0 "[ ]" 1
318 1 23 THR H 1 24 SER H 2.100 . 2.500 2.187 2.187 2.187 . 0 0 "[ ]" 1
319 1 23 THR H 1 28 LEU MD1 3.900 . 6.000 3.718 3.718 3.718 . 0 0 "[ ]" 1
320 1 24 SER HA 1 24 SER QB 2.600 . 3.500 2.541 2.541 2.541 . 0 0 "[ ]" 1
321 1 23 THR HA 1 24 SER H 2.600 . 3.500 3.271 3.271 3.271 . 0 0 "[ ]" 1
322 1 23 THR MG 1 24 SER H 3.100 . 4.500 3.040 3.040 3.040 . 0 0 "[ ]" 1
323 1 24 SER H 1 24 SER HA 2.600 . 3.500 2.889 2.889 2.889 . 0 0 "[ ]" 1
324 1 24 SER H 1 24 SER QB 2.500 . 3.100 2.102 2.102 2.102 . 0 0 "[ ]" 1
325 1 24 SER H 1 25 PHE H 2.100 . 2.500 2.516 2.516 2.516 0.016 1 0 "[ ]" 1
326 1 24 SER H 1 50 TYR QE 4.400 . 7.000 5.014 5.014 5.014 . 0 0 "[ ]" 1
327 1 25 PHE HA 1 25 PHE HB3 2.100 . 2.500 2.551 2.551 2.551 0.051 1 0 "[ ]" 1
328 1 22 LEU HA 1 25 PHE QD 4.400 . 7.000 3.745 3.745 3.745 . 0 0 "[ ]" 1
329 1 25 PHE HB3 1 25 PHE QD 2.600 . 3.500 2.433 2.433 2.433 . 0 0 "[ ]" 1
330 1 25 PHE HB2 1 25 PHE QD 2.600 . 3.500 2.392 2.392 2.392 . 0 0 "[ ]" 1
331 1 25 PHE QD 1 58 GLN HB3 3.600 . 5.500 2.848 2.848 2.848 . 0 0 "[ ]" 1
332 1 25 PHE QD 1 58 GLN HB2 3.600 . 5.500 4.046 4.046 4.046 . 0 0 "[ ]" 1
333 1 25 PHE QD 1 59 ALA HA 3.100 . 4.500 3.114 3.114 3.114 . 0 0 "[ ]" 1
334 1 25 PHE QD 1 59 ALA MB 3.600 . 5.500 2.784 2.784 2.784 . 0 0 "[ ]" 1
335 1 25 PHE QD 1 63 LEU QD 5.600 . 9.400 3.278 3.278 3.278 . 0 0 "[ ]" 1
336 1 25 PHE QD 1 63 LEU HG 4.400 . 7.000 4.731 4.731 4.731 . 0 0 "[ ]" 1
337 1 22 LEU HA 1 25 PHE QE 4.400 . 7.000 4.840 4.840 4.840 . 0 0 "[ ]" 1
338 1 25 PHE HA 1 25 PHE QE 3.700 . 5.600 4.465 4.465 4.465 . 0 0 "[ ]" 1
339 1 25 PHE QE 1 58 GLN HB3 4.400 . 7.000 4.027 4.027 4.027 . 0 0 "[ ]" 1
340 1 25 PHE QE 1 59 ALA HA 3.600 . 5.500 2.731 2.731 2.731 . 0 0 "[ ]" 1
341 1 25 PHE QE 1 62 GLY HA3 3.600 . 5.500 3.348 3.348 3.348 . 0 0 "[ ]" 1
342 1 25 PHE QE 1 62 GLY HA2 3.600 . 5.500 4.714 4.714 4.714 . 0 0 "[ ]" 1
343 1 25 PHE QE 1 63 LEU HA 4.400 . 7.000 5.278 5.278 5.278 . 0 0 "[ ]" 1
344 1 25 PHE QE 1 63 LEU QD 5.600 . 9.400 2.501 2.501 2.501 . 0 0 "[ ]" 1
345 1 25 PHE QE 1 63 LEU HG 4.400 . 7.000 2.668 2.668 2.668 . 0 0 "[ ]" 1
346 1 22 LEU HA 1 25 PHE H 3.400 . 5.000 4.475 4.475 4.475 . 0 0 "[ ]" 1
347 1 23 THR HA 1 25 PHE H 2.600 . 3.500 3.505 3.505 3.505 0.005 1 0 "[ ]" 1
348 1 24 SER HA 1 25 PHE H 2.600 . 3.500 3.473 3.473 3.473 . 0 0 "[ ]" 1
349 1 24 SER QB 1 25 PHE H 3.100 . 4.500 2.979 2.979 2.979 . 0 0 "[ ]" 1
350 1 25 PHE H 1 25 PHE HA 2.600 . 3.500 2.946 2.946 2.946 . 0 0 "[ ]" 1
351 1 25 PHE H 1 25 PHE HB3 2.600 . 3.500 3.588 3.588 3.588 0.088 1 0 "[ ]" 1
352 1 25 PHE H 1 25 PHE HB2 2.100 . 2.500 2.321 2.321 2.321 . 0 0 "[ ]" 1
353 1 25 PHE H 1 50 TYR QE 3.600 . 5.500 4.116 4.116 4.116 . 0 0 "[ ]" 1
354 1 25 PHE H 1 55 VAL MG1 3.900 . 6.000 4.727 4.727 4.727 . 0 0 "[ ]" 1
355 1 25 PHE H 1 59 ALA MB 3.900 . 6.000 4.478 4.478 4.478 . 0 0 "[ ]" 1
356 1 25 PHE HZ 1 59 ALA HA 3.100 . 4.500 3.112 3.112 3.112 . 0 0 "[ ]" 1
357 1 25 PHE HZ 1 62 GLY HA3 2.600 . 3.500 1.880 1.880 1.880 . 0 0 "[ ]" 1
358 1 25 PHE HZ 1 62 GLY HA2 3.400 . 5.000 3.640 3.640 3.640 . 0 0 "[ ]" 1
359 1 25 PHE HZ 1 63 LEU QD 5.100 . 8.400 3.842 3.842 3.842 . 0 0 "[ ]" 1
360 1 25 PHE HZ 1 63 LEU HG 3.900 . 6.000 3.560 3.560 3.560 . 0 0 "[ ]" 1
361 1 25 PHE HA 1 26 GLY H 2.600 . 3.500 3.499 3.499 3.499 . 0 0 "[ ]" 1
362 1 26 GLY H 1 26 GLY HA2 2.600 . 3.500 2.787 2.787 2.787 . 0 0 "[ ]" 1
363 1 26 GLY H 1 28 LEU MD2 3.900 . 6.000 4.828 4.828 4.828 . 0 0 "[ ]" 1
364 1 26 GLY HA3 1 27 PRO QD 2.600 . 3.500 2.125 2.125 2.125 . 0 0 "[ ]" 1
365 1 26 GLY HA2 1 27 PRO QD 2.600 . 3.500 2.220 2.220 2.220 . 0 0 "[ ]" 1
366 1 27 PRO HA 1 27 PRO QD 3.100 . 4.500 3.494 3.494 3.494 . 0 0 "[ ]" 1
367 1 27 PRO HA 1 27 PRO QG 2.900 . 4.000 3.564 3.564 3.564 . 0 0 "[ ]" 1
368 1 28 LEU HB3 1 50 TYR HA 2.600 . 3.500 3.548 3.548 3.548 0.048 1 0 "[ ]" 1
369 1 19 LYS HA 1 28 LEU MD1 3.900 . 6.000 3.145 3.145 3.145 . 0 0 "[ ]" 1
370 1 22 LEU HB3 1 28 LEU MD1 3.100 . 4.500 3.476 3.476 3.476 . 0 0 "[ ]" 1
371 1 28 LEU HA 1 28 LEU MD1 3.900 . 6.000 3.901 3.901 3.901 . 0 0 "[ ]" 1
372 1 28 LEU MD1 1 31 PHE HB3 3.900 . 6.000 4.576 4.576 4.576 . 0 0 "[ ]" 1
373 1 28 LEU MD1 1 31 PHE HB2 3.900 . 6.000 3.226 3.226 3.226 . 0 0 "[ ]" 1
374 1 28 LEU MD1 1 48 CYS HA 3.900 . 6.000 4.781 4.781 4.781 . 0 0 "[ ]" 1
375 1 28 LEU MD1 1 48 CYS HB3 3.900 . 6.000 3.877 3.877 3.877 . 0 0 "[ ]" 1
376 1 28 LEU MD1 1 50 TYR HA 3.900 . 6.000 5.075 5.075 5.075 . 0 0 "[ ]" 1
377 1 19 LYS HA 1 28 LEU MD2 3.900 . 6.000 4.837 4.837 4.837 . 0 0 "[ ]" 1
378 1 22 LEU HB3 1 28 LEU MD2 3.900 . 6.000 2.525 2.525 2.525 . 0 0 "[ ]" 1
379 1 22 LEU HB2 1 28 LEU MD2 3.900 . 6.000 2.935 2.935 2.935 . 0 0 "[ ]" 1
380 1 22 LEU HG 1 28 LEU MD2 3.900 . 6.000 4.890 4.890 4.890 . 0 0 "[ ]" 1
381 1 23 THR HA 1 28 LEU MD2 3.900 . 6.000 3.401 3.401 3.401 . 0 0 "[ ]" 1
382 1 28 LEU HB3 1 28 LEU MD2 3.100 . 4.500 2.153 2.153 2.153 . 0 0 "[ ]" 1
383 1 28 LEU MD2 1 48 CYS HA 3.900 . 6.000 4.148 4.148 4.148 . 0 0 "[ ]" 1
384 1 28 LEU MD2 1 48 CYS HB3 3.100 . 4.500 3.444 3.444 3.444 . 0 0 "[ ]" 1
385 1 28 LEU MD2 1 48 CYS HB2 3.900 . 6.000 2.058 2.058 2.058 . 0 0 "[ ]" 1
386 1 28 LEU MD2 1 50 TYR HA 3.100 . 4.500 2.881 2.881 2.881 . 0 0 "[ ]" 1
387 1 27 PRO HA 1 28 LEU HG 3.400 . 5.000 3.455 3.455 3.455 . 0 0 "[ ]" 1
388 1 23 THR HG1 1 28 LEU H 3.100 . 4.500 3.317 3.317 3.317 . 0 0 "[ ]" 1
389 1 27 PRO HA 1 28 LEU H 2.100 . 2.500 2.293 2.293 2.293 . 0 0 "[ ]" 1
390 1 27 PRO QB 1 28 LEU H 3.100 . 4.500 3.074 3.074 3.074 . 0 0 "[ ]" 1
391 1 28 LEU H 1 28 LEU HB3 3.400 . 5.000 3.734 3.734 3.734 . 0 0 "[ ]" 1
392 1 28 LEU H 1 28 LEU HB2 2.600 . 3.500 2.665 2.665 2.665 . 0 0 "[ ]" 1
393 1 28 LEU H 1 28 LEU MD1 3.900 . 6.000 2.989 2.989 2.989 . 0 0 "[ ]" 1
394 1 28 LEU H 1 28 LEU MD2 3.900 . 6.000 3.959 3.959 3.959 . 0 0 "[ ]" 1
395 1 29 LYS HA 1 29 LYS HB3 2.600 . 3.500 3.035 3.035 3.035 . 0 0 "[ ]" 1
396 1 29 LYS HB3 1 51 VAL HA 3.400 . 5.000 3.323 3.323 3.323 . 0 0 "[ ]" 1
397 1 29 LYS HA 1 29 LYS HB2 2.100 . 2.500 2.433 2.433 2.433 . 0 0 "[ ]" 1
398 1 29 LYS HB2 1 51 VAL HA 2.100 . 2.500 2.484 2.484 2.484 . 0 0 "[ ]" 1
399 1 28 LEU HA 1 29 LYS H 2.600 . 3.500 2.215 2.215 2.215 . 0 0 "[ ]" 1
400 1 28 LEU HB3 1 29 LYS H 2.600 . 3.500 3.237 3.237 3.237 . 0 0 "[ ]" 1
401 1 28 LEU HB2 1 29 LYS H 3.400 . 5.000 4.026 4.026 4.026 . 0 0 "[ ]" 1
402 1 28 LEU MD2 1 29 LYS H 3.900 . 6.000 4.061 4.061 4.061 . 0 0 "[ ]" 1
403 1 29 LYS H 1 29 LYS HA 2.600 . 3.500 2.924 2.924 2.924 . 0 0 "[ ]" 1
404 1 29 LYS H 1 30 ALA H 2.100 . 2.500 2.376 2.376 2.376 . 0 0 "[ ]" 1
405 1 29 LYS H 1 49 GLU HB2 2.600 . 3.500 3.537 3.537 3.537 0.037 1 0 "[ ]" 1
406 1 29 LYS H 1 50 TYR HA 2.600 . 3.500 2.476 2.476 2.476 . 0 0 "[ ]" 1
407 1 29 LYS H 1 51 VAL H 2.600 . 3.500 3.492 3.492 3.492 . 0 0 "[ ]" 1
408 1 3 LYS QE 1 30 ALA MB 4.400 . 7.000 4.651 4.651 4.651 . 0 0 "[ ]" 1
409 1 30 ALA MB 1 48 CYS HA 3.100 . 4.500 3.620 3.620 3.620 . 0 0 "[ ]" 1
410 1 30 ALA MB 1 49 GLU HB3 3.900 . 6.000 3.159 3.159 3.159 . 0 0 "[ ]" 1
411 1 30 ALA MB 1 49 GLU HB2 2.600 . 3.500 1.822 1.822 1.822 . 0 0 "[ ]" 1
412 1 28 LEU HA 1 30 ALA H 2.600 . 3.500 3.563 3.563 3.563 0.063 1 0 "[ ]" 1
413 1 28 LEU HB3 1 30 ALA H 2.600 . 3.500 2.694 2.694 2.694 . 0 0 "[ ]" 1
414 1 28 LEU HB2 1 30 ALA H 2.600 . 3.500 3.441 3.441 3.441 . 0 0 "[ ]" 1
415 1 28 LEU MD1 1 30 ALA H 3.900 . 6.000 4.784 4.784 4.784 . 0 0 "[ ]" 1
416 1 28 LEU MD2 1 30 ALA H 3.900 . 6.000 4.206 4.206 4.206 . 0 0 "[ ]" 1
417 1 29 LYS HA 1 30 ALA H 2.600 . 3.500 3.419 3.419 3.419 . 0 0 "[ ]" 1
418 1 29 LYS HB3 1 30 ALA H 2.600 . 3.500 3.207 3.207 3.207 . 0 0 "[ ]" 1
419 1 30 ALA H 1 30 ALA HA 2.600 . 3.500 2.964 2.964 2.964 . 0 0 "[ ]" 1
420 1 30 ALA H 1 48 CYS HA 3.400 . 5.000 4.798 4.798 4.798 . 0 0 "[ ]" 1
421 1 30 ALA H 1 48 CYS HB2 3.400 . 5.000 4.867 4.867 4.867 . 0 0 "[ ]" 1
422 1 30 ALA H 1 49 GLU HB2 2.600 . 3.500 2.685 2.685 2.685 . 0 0 "[ ]" 1
423 1 30 ALA H 1 50 TYR HA 3.400 . 5.000 4.253 4.253 4.253 . 0 0 "[ ]" 1
424 1 31 PHE HA 1 31 PHE HB3 2.600 . 3.500 3.032 3.032 3.032 . 0 0 "[ ]" 1
425 1 31 PHE HB3 1 48 CYS HA 3.400 . 5.000 5.019 5.019 5.019 0.019 1 0 "[ ]" 1
426 1 30 ALA HA 1 31 PHE HB2 3.400 . 5.000 4.334 4.334 4.334 . 0 0 "[ ]" 1
427 1 31 PHE HA 1 31 PHE HB2 2.100 . 2.500 2.500 2.500 2.500 . 0 0 "[ ]" 1
428 1 15 ASP HA 1 31 PHE QD 3.600 . 5.500 4.396 4.396 4.396 . 0 0 "[ ]" 1
429 1 18 VAL MG1 1 31 PHE QD 4.200 . 6.500 4.505 4.505 4.505 . 0 0 "[ ]" 1
430 1 19 LYS HA 1 31 PHE QD 3.600 . 5.500 4.246 4.246 4.246 . 0 0 "[ ]" 1
431 1 19 LYS QD 1 31 PHE QD 3.600 . 5.500 2.994 2.994 2.994 . 0 0 "[ ]" 1
432 1 19 LYS QG 1 31 PHE QD 3.600 . 5.500 4.286 4.286 4.286 . 0 0 "[ ]" 1
433 1 22 LEU HB2 1 31 PHE QD 4.400 . 7.000 4.677 4.677 4.677 . 0 0 "[ ]" 1
434 1 28 LEU MD1 1 31 PHE QD 4.200 . 6.500 3.449 3.449 3.449 . 0 0 "[ ]" 1
435 1 28 LEU MD2 1 31 PHE QD 4.200 . 6.500 4.019 4.019 4.019 . 0 0 "[ ]" 1
436 1 31 PHE HA 1 31 PHE QD 3.100 . 4.500 1.925 1.925 1.925 . 0 0 "[ ]" 1
437 1 31 PHE HB3 1 31 PHE QD 2.600 . 3.500 2.327 2.327 2.327 . 0 0 "[ ]" 1
438 1 31 PHE HB2 1 31 PHE QD 2.600 . 3.500 2.749 2.749 2.749 . 0 0 "[ ]" 1
439 1 31 PHE QD 1 32 ASN HA 3.600 . 5.500 4.363 4.363 4.363 . 0 0 "[ ]" 1
440 1 31 PHE QD 1 46 ALA MB 4.200 . 6.500 4.452 4.452 4.452 . 0 0 "[ ]" 1
441 1 31 PHE QD 1 48 CYS HA 3.600 . 5.500 2.806 2.806 2.806 . 0 0 "[ ]" 1
442 1 31 PHE QD 1 48 CYS HB3 3.100 . 4.500 2.088 2.088 2.088 . 0 0 "[ ]" 1
443 1 15 ASP HA 1 31 PHE QE 3.100 . 4.500 2.261 2.261 2.261 . 0 0 "[ ]" 1
444 1 18 VAL HB 1 31 PHE QE 3.600 . 5.500 3.338 3.338 3.338 . 0 0 "[ ]" 1
445 1 18 VAL MG1 1 31 PHE QE 3.600 . 5.500 2.555 2.555 2.555 . 0 0 "[ ]" 1
446 1 19 LYS HA 1 31 PHE QE 3.600 . 5.500 3.479 3.479 3.479 . 0 0 "[ ]" 1
447 1 19 LYS QD 1 31 PHE QE 4.200 . 6.500 3.777 3.777 3.777 . 0 0 "[ ]" 1
448 1 19 LYS QG 1 31 PHE QE 4.200 . 6.500 4.421 4.421 4.421 . 0 0 "[ ]" 1
449 1 31 PHE HA 1 31 PHE QE 3.700 . 5.600 4.215 4.215 4.215 . 0 0 "[ ]" 1
450 1 31 PHE QE 1 33 LEU HA 4.400 . 7.000 4.893 4.893 4.893 . 0 0 "[ ]" 1
451 1 31 PHE QE 1 46 ALA MB 4.900 . 8.000 3.275 3.275 3.275 . 0 0 "[ ]" 1
452 1 31 PHE QE 1 48 CYS HB3 3.600 . 5.500 2.983 2.983 2.983 . 0 0 "[ ]" 1
453 1 30 ALA HA 1 31 PHE H 2.100 . 2.500 2.362 2.362 2.362 . 0 0 "[ ]" 1
454 1 30 ALA MB 1 31 PHE H 2.600 . 3.500 2.600 2.600 2.600 . 0 0 "[ ]" 1
455 1 30 ALA H 1 31 PHE H 3.400 . 5.000 4.415 4.415 4.415 . 0 0 "[ ]" 1
456 1 31 PHE H 1 31 PHE HA 2.600 . 3.500 2.930 2.930 2.930 . 0 0 "[ ]" 1
457 1 31 PHE H 1 31 PHE HB3 2.600 . 3.500 2.993 2.993 2.993 . 0 0 "[ ]" 1
458 1 31 PHE H 1 31 PHE HB2 3.400 . 5.000 3.374 3.374 3.374 . 0 0 "[ ]" 1
459 1 31 PHE H 1 31 PHE QD 3.100 . 4.500 4.421 4.421 4.421 . 0 0 "[ ]" 1
460 1 31 PHE H 1 32 ASN H 3.400 . 5.000 4.331 4.331 4.331 . 0 0 "[ ]" 1
461 1 9 LEU MD1 1 31 PHE HZ 4.400 . 7.000 4.651 4.651 4.651 . 0 0 "[ ]" 1
462 1 15 ASP HA 1 31 PHE HZ 3.100 . 4.500 3.578 3.578 3.578 . 0 0 "[ ]" 1
463 1 18 VAL HB 1 31 PHE HZ 2.600 . 3.500 2.000 2.000 2.000 . 0 0 "[ ]" 1
464 1 18 VAL MG1 1 31 PHE HZ 3.100 . 4.500 2.008 2.008 2.008 . 0 0 "[ ]" 1
465 1 18 VAL MG2 1 31 PHE HZ 3.100 . 4.500 3.657 3.657 3.657 . 0 0 "[ ]" 1
466 1 31 PHE HZ 1 33 LEU HA 3.900 . 6.000 5.163 5.163 5.163 . 0 0 "[ ]" 1
467 1 32 ASN HA 1 32 ASN HB3 2.600 . 3.500 3.033 3.033 3.033 . 0 0 "[ ]" 1
468 1 32 ASN HA 1 32 ASN HD21 3.400 . 5.000 4.366 4.366 4.366 . 0 0 "[ ]" 1
469 1 32 ASN HB2 1 32 ASN HD21 2.600 . 3.500 3.345 3.345 3.345 . 0 0 "[ ]" 1
470 1 32 ASN HB3 1 32 ASN HD22 2.600 . 3.500 3.508 3.508 3.508 0.008 1 0 "[ ]" 1
471 1 32 ASN HD22 1 34 VAL MG2 2.600 . 3.500 2.567 2.567 2.567 . 0 0 "[ ]" 1
472 1 31 PHE HA 1 32 ASN H 2.100 . 2.500 2.301 2.301 2.301 . 0 0 "[ ]" 1
473 1 31 PHE HB3 1 32 ASN H 3.400 . 5.000 3.838 3.838 3.838 . 0 0 "[ ]" 1
474 1 31 PHE QD 1 32 ASN H 3.100 . 4.500 2.361 2.361 2.361 . 0 0 "[ ]" 1
475 1 32 ASN H 1 32 ASN HA 2.600 . 3.500 2.909 2.909 2.909 . 0 0 "[ ]" 1
476 1 32 ASN H 1 47 PHE HB3 3.400 . 5.000 5.020 5.020 5.020 0.020 1 0 "[ ]" 1
477 1 32 ASN H 1 47 PHE QD 4.400 . 7.000 5.708 5.708 5.708 . 0 0 "[ ]" 1
478 1 32 ASN H 1 48 CYS HA 2.600 . 3.500 3.369 3.369 3.369 . 0 0 "[ ]" 1
479 1 33 LEU HA 1 46 ALA HA 2.100 . 2.500 2.532 2.532 2.532 0.032 1 0 "[ ]" 1
480 1 32 ASN HA 1 33 LEU H 2.100 . 2.500 2.470 2.470 2.470 . 0 0 "[ ]" 1
481 1 33 LEU H 1 33 LEU HA 2.600 . 3.500 2.982 2.982 2.982 . 0 0 "[ ]" 1
482 1 34 VAL HA 1 34 VAL HB 2.600 . 3.500 3.010 3.010 3.010 . 0 0 "[ ]" 1
483 1 34 VAL HA 1 34 VAL MG1 2.500 . 3.100 2.063 2.063 2.063 . 0 0 "[ ]" 1
484 1 34 VAL HA 1 34 VAL MG2 2.500 . 3.100 2.501 2.501 2.501 . 0 0 "[ ]" 1
485 1 34 VAL MG2 1 46 ALA HA 3.900 . 6.000 1.823 1.823 1.823 . 0 0 "[ ]" 1
486 1 33 LEU HA 1 34 VAL H 2.600 . 3.500 2.353 2.353 2.353 . 0 0 "[ ]" 1
487 1 33 LEU HB3 1 34 VAL H 2.600 . 3.500 2.732 2.732 2.732 . 0 0 "[ ]" 1
488 1 33 LEU HB2 1 34 VAL H 3.400 . 5.000 3.780 3.780 3.780 . 0 0 "[ ]" 1
489 1 34 VAL H 1 34 VAL HA 2.600 . 3.500 2.981 2.981 2.981 . 0 0 "[ ]" 1
490 1 34 VAL H 1 34 VAL HB 2.600 . 3.500 2.939 2.939 2.939 . 0 0 "[ ]" 1
491 1 34 VAL H 1 35 LYS H 3.400 . 5.000 4.060 4.060 4.060 . 0 0 "[ ]" 1
492 1 34 VAL H 1 46 ALA HA 2.600 . 3.500 2.475 2.475 2.475 . 0 0 "[ ]" 1
493 1 34 VAL HA 1 35 LYS H 2.100 . 2.500 2.159 2.159 2.159 . 0 0 "[ ]" 1
494 1 34 VAL HB 1 35 LYS H 3.400 . 5.000 4.229 4.229 4.229 . 0 0 "[ ]" 1
495 1 34 VAL MG1 1 35 LYS H 3.100 . 4.500 3.059 3.059 3.059 . 0 0 "[ ]" 1
496 1 36 ASP HA 1 36 ASP HB3 2.600 . 3.500 3.011 3.011 3.011 . 0 0 "[ ]" 1
497 1 36 ASP HA 1 36 ASP HB2 2.600 . 3.500 2.611 2.611 2.611 . 0 0 "[ ]" 1
498 1 35 LYS HA 1 36 ASP H 2.600 . 3.500 2.262 2.262 2.262 . 0 0 "[ ]" 1
499 1 35 LYS QB 1 36 ASP H 3.100 . 4.500 3.104 3.104 3.104 . 0 0 "[ ]" 1
500 1 36 ASP H 1 36 ASP HA 2.600 . 3.500 2.787 2.787 2.787 . 0 0 "[ ]" 1
501 1 36 ASP H 1 36 ASP HB3 2.600 . 3.500 2.919 2.919 2.919 . 0 0 "[ ]" 1
502 1 36 ASP H 1 36 ASP HB2 2.600 . 3.500 2.288 2.288 2.288 . 0 0 "[ ]" 1
503 1 36 ASP H 1 41 LEU HB2 3.400 . 5.000 4.794 4.794 4.794 . 0 0 "[ ]" 1
504 1 36 ASP H 1 41 LEU H 3.400 . 5.000 5.042 5.042 5.042 0.042 1 0 "[ ]" 1
505 1 36 ASP H 1 42 SER QB 3.900 . 6.000 4.292 4.292 4.292 . 0 0 "[ ]" 1
506 1 36 ASP H 1 43 LYS HA 3.400 . 5.000 4.471 4.471 4.471 . 0 0 "[ ]" 1
507 1 36 ASP H 1 43 LYS H 3.400 . 5.000 1.859 1.859 1.859 . 0 0 "[ ]" 1
508 1 37 SER HA 1 37 SER QB 2.600 . 3.500 2.369 2.369 2.369 . 0 0 "[ ]" 1
509 1 36 ASP HA 1 37 SER H 3.400 . 5.000 3.579 3.579 3.579 . 0 0 "[ ]" 1
510 1 37 SER H 1 37 SER QB 3.700 . 5.600 3.303 3.303 3.303 . 0 0 "[ ]" 1
511 1 37 SER HA 1 38 ALA H 2.600 . 3.500 3.028 3.028 3.028 . 0 0 "[ ]" 1
512 1 37 SER QB 1 38 ALA H 3.100 . 4.500 3.727 3.727 3.727 . 0 0 "[ ]" 1
513 1 38 ALA H 1 38 ALA HA 2.600 . 3.500 2.987 2.987 2.987 . 0 0 "[ ]" 1
514 1 38 ALA H 1 38 ALA MB 2.500 . 3.100 2.455 2.455 2.455 . 0 0 "[ ]" 1
515 1 38 ALA H 1 39 THR HG1 3.900 . 6.000 4.081 4.081 4.081 . 0 0 "[ ]" 1
516 1 38 ALA H 1 39 THR H 2.600 . 3.500 1.894 1.894 1.894 . 0 0 "[ ]" 1
517 1 38 ALA H 1 40 GLY H 3.400 . 5.000 2.676 2.676 2.676 . 0 0 "[ ]" 1
518 1 39 THR HA 1 39 THR HG1 3.700 . 5.600 3.454 3.454 3.454 . 0 0 "[ ]" 1
519 1 39 THR HB 1 39 THR HG1 2.600 . 3.500 2.144 2.144 2.144 . 0 0 "[ ]" 1
520 1 36 ASP HB3 1 39 THR H 2.600 . 3.500 3.505 3.505 3.505 0.005 1 0 "[ ]" 1
521 1 36 ASP HB2 1 39 THR H 3.400 . 5.000 4.579 4.579 4.579 . 0 0 "[ ]" 1
522 1 38 ALA MB 1 39 THR H 2.600 . 3.500 2.741 2.741 2.741 . 0 0 "[ ]" 1
523 1 39 THR H 1 39 THR HA 2.600 . 3.500 2.995 2.995 2.995 . 0 0 "[ ]" 1
524 1 39 THR H 1 39 THR HB 3.400 . 5.000 2.878 2.878 2.878 . 0 0 "[ ]" 1
525 1 39 THR H 1 39 THR HG1 2.600 . 3.500 2.542 2.542 2.542 . 0 0 "[ ]" 1
526 1 39 THR H 1 40 GLY QA 3.100 . 4.500 4.041 4.041 4.041 . 0 0 "[ ]" 1
527 1 39 THR HB 1 40 GLY QA 3.900 . 6.000 4.199 4.199 4.199 . 0 0 "[ ]" 1
528 1 36 ASP HB3 1 40 GLY H 3.400 . 5.000 3.291 3.291 3.291 . 0 0 "[ ]" 1
529 1 36 ASP HB2 1 40 GLY H 3.400 . 5.000 4.692 4.692 4.692 . 0 0 "[ ]" 1
530 1 38 ALA MB 1 40 GLY H 3.900 . 6.000 4.228 4.228 4.228 . 0 0 "[ ]" 1
531 1 39 THR HA 1 40 GLY H 2.600 . 3.500 3.410 3.410 3.410 . 0 0 "[ ]" 1
532 1 39 THR HG1 1 40 GLY H 3.900 . 6.000 4.029 4.029 4.029 . 0 0 "[ ]" 1
533 1 39 THR H 1 40 GLY H 2.100 . 2.500 1.902 1.902 1.902 . 0 0 "[ ]" 1
534 1 40 GLY H 1 40 GLY QA 2.600 . 3.500 2.400 2.400 2.400 . 0 0 "[ ]" 1
535 1 40 GLY H 1 41 LEU H 2.100 . 2.500 1.900 1.900 1.900 . 0 0 "[ ]" 1
536 1 40 GLY QA 1 41 LEU HA 3.900 . 6.000 4.059 4.059 4.059 . 0 0 "[ ]" 1
537 1 41 LEU HA 1 41 LEU QD 2.600 . 3.500 2.726 2.726 2.726 . 0 0 "[ ]" 1
538 1 36 ASP HB3 1 41 LEU H 2.600 . 3.500 2.266 2.266 2.266 . 0 0 "[ ]" 1
539 1 36 ASP HB2 1 41 LEU H 2.600 . 3.500 3.298 3.298 3.298 . 0 0 "[ ]" 1
540 1 39 THR HG1 1 41 LEU H 3.900 . 6.000 4.400 4.400 4.400 . 0 0 "[ ]" 1
541 1 40 GLY QA 1 41 LEU H 3.100 . 4.500 2.917 2.917 2.917 . 0 0 "[ ]" 1
542 1 41 LEU H 1 41 LEU HB2 2.600 . 3.500 2.270 2.270 2.270 . 0 0 "[ ]" 1
543 1 41 LEU H 1 41 LEU QD 3.500 . 5.200 3.578 3.578 3.578 . 0 0 "[ ]" 1
544 1 41 LEU HA 1 42 SER H 2.100 . 2.500 2.560 2.560 2.560 0.060 1 0 "[ ]" 1
545 1 41 LEU QD 1 42 SER H 3.900 . 6.000 2.123 2.123 2.123 . 0 0 "[ ]" 1
546 1 41 LEU HG 1 42 SER H 2.600 . 3.500 3.381 3.381 3.381 . 0 0 "[ ]" 1
547 1 42 SER H 1 42 SER HA 2.600 . 3.500 2.951 2.951 2.951 . 0 0 "[ ]" 1
548 1 42 SER H 1 42 SER QB 2.900 . 4.000 3.142 3.142 3.142 . 0 0 "[ ]" 1
549 1 43 LYS HA 1 43 LYS HB3 2.100 . 2.500 2.488 2.488 2.488 . 0 0 "[ ]" 1
550 1 43 LYS HB3 1 43 LYS QE 3.100 . 4.500 3.946 3.946 3.946 . 0 0 "[ ]" 1
551 1 43 LYS HA 1 43 LYS HB2 2.600 . 3.500 3.036 3.036 3.036 . 0 0 "[ ]" 1
552 1 43 LYS HA 1 43 LYS QE 3.100 . 4.500 3.659 3.659 3.659 . 0 0 "[ ]" 1
553 1 36 ASP HB2 1 43 LYS QG 3.100 . 4.500 3.459 3.459 3.459 . 0 0 "[ ]" 1
554 1 43 LYS QE 1 43 LYS QG 3.100 . 4.500 2.076 2.076 2.076 . 0 0 "[ ]" 1
555 1 34 VAL MG1 1 43 LYS H 3.900 . 6.000 4.699 4.699 4.699 . 0 0 "[ ]" 1
556 1 35 LYS HA 1 43 LYS H 2.600 . 3.500 2.066 2.066 2.066 . 0 0 "[ ]" 1
557 1 42 SER QB 1 43 LYS H 3.100 . 4.500 3.818 3.818 3.818 . 0 0 "[ ]" 1
558 1 43 LYS H 1 43 LYS HA 2.600 . 3.500 2.772 2.772 2.772 . 0 0 "[ ]" 1
559 1 43 LYS H 1 43 LYS HB3 3.400 . 5.000 3.630 3.630 3.630 . 0 0 "[ ]" 1
560 1 43 LYS H 1 43 LYS HB2 2.600 . 3.500 2.613 2.613 2.613 . 0 0 "[ ]" 1
561 1 43 LYS H 1 43 LYS QD 3.900 . 6.000 3.862 3.862 3.862 . 0 0 "[ ]" 1
562 1 43 LYS H 1 43 LYS QG 2.600 . 3.500 1.982 1.982 1.982 . 0 0 "[ ]" 1
563 1 43 LYS H 1 44 GLY H 2.600 . 3.500 3.089 3.089 3.089 . 0 0 "[ ]" 1
564 1 43 LYS H 1 45 TYR QE 4.400 . 7.000 5.507 5.507 5.507 . 0 0 "[ ]" 1
565 1 42 SER QB 1 44 GLY H 3.900 . 6.000 4.065 4.065 4.065 . 0 0 "[ ]" 1
566 1 43 LYS HA 1 44 GLY H 3.400 . 5.000 3.582 3.582 3.582 . 0 0 "[ ]" 1
567 1 44 GLY H 1 44 GLY QA 2.600 . 3.500 2.309 2.309 2.309 . 0 0 "[ ]" 1
568 1 44 GLY H 1 45 TYR H 2.600 . 3.500 2.293 2.293 2.293 . 0 0 "[ ]" 1
569 1 45 TYR HA 1 45 TYR HB3 2.600 . 3.500 2.504 2.504 2.504 . 0 0 "[ ]" 1
570 1 45 TYR HA 1 45 TYR HB2 2.100 . 2.500 2.412 2.412 2.412 . 0 0 "[ ]" 1
571 1 7 GLY HA3 1 45 TYR QD 3.600 . 5.500 4.631 4.631 4.631 . 0 0 "[ ]" 1
572 1 34 VAL HB 1 45 TYR QD 3.600 . 5.500 2.797 2.797 2.797 . 0 0 "[ ]" 1
573 1 34 VAL MG1 1 45 TYR QD 4.200 . 6.500 3.493 3.493 3.493 . 0 0 "[ ]" 1
574 1 34 VAL MG2 1 45 TYR QD 3.600 . 5.500 2.039 2.039 2.039 . 0 0 "[ ]" 1
575 1 43 LYS HA 1 45 TYR QD 4.400 . 7.000 4.123 4.123 4.123 . 0 0 "[ ]" 1
576 1 43 LYS HB3 1 45 TYR QD 3.600 . 5.500 2.714 2.714 2.714 . 0 0 "[ ]" 1
577 1 44 GLY QA 1 45 TYR QD 4.900 . 8.000 4.061 4.061 4.061 . 0 0 "[ ]" 1
578 1 45 TYR QD 1 46 ALA HA 4.400 . 7.000 2.928 2.928 2.928 . 0 0 "[ ]" 1
579 1 34 VAL MG1 1 45 TYR QE 3.600 . 5.500 2.005 2.005 2.005 . 0 0 "[ ]" 1
580 1 34 VAL MG2 1 45 TYR QE 4.900 . 8.000 1.784 1.784 1.784 0.016 1 0 "[ ]" 1
581 1 43 LYS HA 1 45 TYR QE 4.400 . 7.000 3.775 3.775 3.775 . 0 0 "[ ]" 1
582 1 43 LYS HB3 1 45 TYR QE 3.100 . 4.500 2.161 2.161 2.161 . 0 0 "[ ]" 1
583 1 43 LYS QD 1 45 TYR QE 3.600 . 5.500 2.186 2.186 2.186 . 0 0 "[ ]" 1
584 1 43 LYS QG 1 45 TYR QE 4.200 . 6.500 3.670 3.670 3.670 . 0 0 "[ ]" 1
585 1 9 LEU MD1 1 45 TYR H 3.100 . 4.500 3.564 3.564 3.564 . 0 0 "[ ]" 1
586 1 34 VAL HB 1 45 TYR H 2.600 . 3.500 3.088 3.088 3.088 . 0 0 "[ ]" 1
587 1 34 VAL H 1 45 TYR H 3.400 . 5.000 3.866 3.866 3.866 . 0 0 "[ ]" 1
588 1 43 LYS HA 1 45 TYR H 3.400 . 5.000 5.000 5.000 5.000 . 0 0 "[ ]" 1
589 1 44 GLY QA 1 45 TYR H 3.100 . 4.500 2.842 2.842 2.842 . 0 0 "[ ]" 1
590 1 45 TYR H 1 45 TYR HA 2.600 . 3.500 2.924 2.924 2.924 . 0 0 "[ ]" 1
591 1 6 ILE HB 1 46 ALA MB 3.100 . 4.500 2.786 2.786 2.786 . 0 0 "[ ]" 1
592 1 33 LEU HA 1 46 ALA MB 2.600 . 3.500 1.758 1.758 1.758 0.042 1 0 "[ ]" 1
593 1 45 TYR HA 1 46 ALA MB 3.200 . 4.700 3.811 3.811 3.811 . 0 0 "[ ]" 1
594 1 46 ALA MB 1 47 PHE HA 3.900 . 6.000 3.910 3.910 3.910 . 0 0 "[ ]" 1
595 1 6 ILE HB 1 46 ALA H 2.600 . 3.500 2.864 2.864 2.864 . 0 0 "[ ]" 1
596 1 6 ILE MG 1 46 ALA H 3.100 . 4.500 3.522 3.522 3.522 . 0 0 "[ ]" 1
597 1 6 ILE H 1 46 ALA H 2.600 . 3.500 2.736 2.736 2.736 . 0 0 "[ ]" 1
598 1 7 GLY HA3 1 46 ALA H 3.400 . 5.000 5.037 5.037 5.037 0.037 1 0 "[ ]" 1
599 1 9 LEU MD1 1 46 ALA H 3.100 . 4.500 2.678 2.678 2.678 . 0 0 "[ ]" 1
600 1 45 TYR HA 1 46 ALA H 2.600 . 3.500 2.414 2.414 2.414 . 0 0 "[ ]" 1
601 1 45 TYR HB3 1 46 ALA H 3.400 . 5.000 3.881 3.881 3.881 . 0 0 "[ ]" 1
602 1 45 TYR HB2 1 46 ALA H 2.100 . 2.500 2.515 2.515 2.515 0.015 1 0 "[ ]" 1
603 1 45 TYR QD 1 46 ALA H 3.600 . 5.500 2.890 2.890 2.890 . 0 0 "[ ]" 1
604 1 45 TYR QE 1 46 ALA H 4.400 . 7.000 5.184 5.184 5.184 . 0 0 "[ ]" 1
605 1 46 ALA H 1 46 ALA HA 2.600 . 3.500 2.972 2.972 2.972 . 0 0 "[ ]" 1
606 1 46 ALA H 1 46 ALA MB 2.900 . 4.000 2.583 2.583 2.583 . 0 0 "[ ]" 1
607 1 5 PHE HA 1 47 PHE HA 2.100 . 2.500 2.512 2.512 2.512 0.012 1 0 "[ ]" 1
608 1 47 PHE HA 1 47 PHE HB3 2.100 . 2.500 2.549 2.549 2.549 0.049 1 0 "[ ]" 1
609 1 47 PHE HA 1 47 PHE HB2 2.600 . 3.500 3.024 3.024 3.024 . 0 0 "[ ]" 1
610 1 3 LYS HB3 1 47 PHE QD 3.900 . 6.000 3.478 3.478 3.478 . 0 0 "[ ]" 1
611 1 3 LYS HB2 1 47 PHE QD 3.600 . 5.500 3.926 3.926 3.926 . 0 0 "[ ]" 1
612 1 5 PHE HA 1 47 PHE QD 3.100 . 4.500 2.722 2.722 2.722 . 0 0 "[ ]" 1
613 1 32 ASN HB3 1 47 PHE QD 3.600 . 5.500 3.662 3.662 3.662 . 0 0 "[ ]" 1
614 1 32 ASN HD21 1 47 PHE QD 4.400 . 7.000 2.031 2.031 2.031 . 0 0 "[ ]" 1
615 1 34 VAL MG2 1 47 PHE QD 3.600 . 5.500 2.327 2.327 2.327 . 0 0 "[ ]" 1
616 1 46 ALA HA 1 47 PHE QD 3.600 . 5.500 3.543 3.543 3.543 . 0 0 "[ ]" 1
617 1 47 PHE QD 1 78 ALA MB 3.600 . 5.500 2.491 2.491 2.491 . 0 0 "[ ]" 1
618 1 5 PHE HA 1 47 PHE QE 3.100 . 4.500 3.577 3.577 3.577 . 0 0 "[ ]" 1
619 1 5 PHE HB3 1 47 PHE QE 3.600 . 5.500 3.619 3.619 3.619 . 0 0 "[ ]" 1
620 1 5 PHE HB2 1 47 PHE QE 3.600 . 5.500 1.966 1.966 1.966 . 0 0 "[ ]" 1
621 1 5 PHE QD 1 47 PHE QE 4.600 . 7.400 2.426 2.426 2.426 . 0 0 "[ ]" 1
622 1 34 VAL MG2 1 47 PHE QE 3.600 . 5.500 2.251 2.251 2.251 . 0 0 "[ ]" 1
623 1 47 PHE QE 1 78 ALA MB 3.600 . 5.500 1.882 1.882 1.882 . 0 0 "[ ]" 1
624 1 32 ASN HB3 1 47 PHE H 3.400 . 5.000 3.155 3.155 3.155 . 0 0 "[ ]" 1
625 1 33 LEU HA 1 47 PHE H 2.600 . 3.500 3.054 3.054 3.054 . 0 0 "[ ]" 1
626 1 46 ALA HA 1 47 PHE H 2.600 . 3.500 2.715 2.715 2.715 . 0 0 "[ ]" 1
627 1 46 ALA MB 1 47 PHE H 3.100 . 4.500 1.866 1.866 1.866 . 0 0 "[ ]" 1
628 1 47 PHE H 1 47 PHE HA 2.600 . 3.500 2.974 2.974 2.974 . 0 0 "[ ]" 1
629 1 47 PHE H 1 47 PHE HB3 3.400 . 5.000 3.824 3.824 3.824 . 0 0 "[ ]" 1
630 1 47 PHE H 1 47 PHE HB2 2.600 . 3.500 2.715 2.715 2.715 . 0 0 "[ ]" 1
631 1 31 PHE HA 1 48 CYS HA 2.100 . 2.500 2.020 2.020 2.020 . 0 0 "[ ]" 1
632 1 31 PHE HA 1 48 CYS HB3 2.600 . 3.500 3.198 3.198 3.198 . 0 0 "[ ]" 1
633 1 48 CYS HA 1 48 CYS HB3 2.100 . 2.500 2.512 2.512 2.512 0.012 1 0 "[ ]" 1
634 1 48 CYS HA 1 48 CYS HB2 2.100 . 2.500 2.427 2.427 2.427 . 0 0 "[ ]" 1
635 1 48 CYS HA 1 48 CYS HG 3.400 . 5.000 3.945 3.945 3.945 . 0 0 "[ ]" 1
636 1 48 CYS HB3 1 48 CYS HG 2.600 . 3.500 3.125 3.125 3.125 . 0 0 "[ ]" 1
637 1 48 CYS HB2 1 48 CYS HG 2.600 . 3.500 2.587 2.587 2.587 . 0 0 "[ ]" 1
638 1 3 LYS HB3 1 48 CYS H 2.600 . 3.500 3.506 3.506 3.506 0.006 1 0 "[ ]" 1
639 1 4 LEU HB3 1 48 CYS H 3.600 . 5.200 5.009 5.009 5.009 . 0 0 "[ ]" 1
640 1 4 LEU HB2 1 48 CYS H 3.400 2.600 4.300 3.715 3.715 3.715 . 0 0 "[ ]" 1
641 1 47 PHE HA 1 48 CYS H 2.100 . 2.500 2.399 2.399 2.399 . 0 0 "[ ]" 1
642 1 47 PHE HB3 1 48 CYS H 2.600 . 3.500 2.606 2.606 2.606 . 0 0 "[ ]" 1
643 1 47 PHE HB2 1 48 CYS H 3.400 . 5.000 3.849 3.849 3.849 . 0 0 "[ ]" 1
644 1 47 PHE QD 1 48 CYS H 3.600 . 5.500 3.410 3.410 3.410 . 0 0 "[ ]" 1
645 1 47 PHE H 1 48 CYS H 3.400 . 5.000 4.441 4.441 4.441 . 0 0 "[ ]" 1
646 1 48 CYS H 1 48 CYS HA 2.600 . 3.500 2.914 2.914 2.914 . 0 0 "[ ]" 1
647 1 48 CYS H 1 49 GLU H 3.400 . 5.000 4.393 4.393 4.393 . 0 0 "[ ]" 1
648 1 49 GLU HA 1 49 GLU HB3 2.100 . 2.500 2.347 2.347 2.347 . 0 0 "[ ]" 1
649 1 48 CYS HA 1 49 GLU HB2 3.400 . 5.000 4.792 4.792 4.792 . 0 0 "[ ]" 1
650 1 49 GLU HA 1 49 GLU HB2 2.600 . 3.500 3.009 3.009 3.009 . 0 0 "[ ]" 1
651 1 28 LEU HB3 1 49 GLU H 3.400 . 5.000 2.524 2.524 2.524 . 0 0 "[ ]" 1
652 1 28 LEU MD2 1 49 GLU H 3.900 . 6.000 2.852 2.852 2.852 . 0 0 "[ ]" 1
653 1 30 ALA MB 1 49 GLU H 3.100 . 4.500 3.308 3.308 3.308 . 0 0 "[ ]" 1
654 1 30 ALA H 1 49 GLU H 2.600 . 3.500 2.994 2.994 2.994 . 0 0 "[ ]" 1
655 1 48 CYS HA 1 49 GLU H 2.100 . 2.500 2.528 2.528 2.528 0.028 1 0 "[ ]" 1
656 1 48 CYS HB3 1 49 GLU H 3.400 . 5.000 3.750 3.750 3.750 . 0 0 "[ ]" 1
657 1 48 CYS HB2 1 49 GLU H 2.100 . 2.500 2.297 2.297 2.297 . 0 0 "[ ]" 1
658 1 48 CYS HG 1 49 GLU H 3.400 . 5.000 3.421 3.421 3.421 . 0 0 "[ ]" 1
659 1 49 GLU H 1 49 GLU HA 2.600 . 3.500 2.939 2.939 2.939 . 0 0 "[ ]" 1
660 1 49 GLU H 1 49 GLU HB2 2.600 . 3.500 3.121 3.121 3.121 . 0 0 "[ ]" 1
661 1 50 TYR HA 1 50 TYR HB3 2.100 . 2.500 2.565 2.565 2.565 0.065 1 0 "[ ]" 1
662 1 50 TYR HA 1 50 TYR HB2 2.600 . 3.500 3.019 3.019 3.019 . 0 0 "[ ]" 1
663 1 4 LEU QD 1 50 TYR QD 5.600 . 9.400 2.404 2.404 2.404 . 0 0 "[ ]" 1
664 1 23 THR HA 1 50 TYR QD 4.400 . 7.000 4.736 4.736 4.736 . 0 0 "[ ]" 1
665 1 28 LEU HA 1 50 TYR QD 4.400 . 7.000 2.387 2.387 2.387 . 0 0 "[ ]" 1
666 1 28 LEU HB2 1 50 TYR QD 4.400 . 7.000 4.811 4.811 4.811 . 0 0 "[ ]" 1
667 1 28 LEU MD2 1 50 TYR QD 4.200 . 6.500 2.502 2.502 2.502 . 0 0 "[ ]" 1
668 1 49 GLU HA 1 50 TYR QD 3.600 . 5.500 4.551 4.551 4.551 . 0 0 "[ ]" 1
669 1 50 TYR HA 1 50 TYR QD 2.600 . 3.500 2.102 2.102 2.102 . 0 0 "[ ]" 1
670 1 50 TYR HB3 1 50 TYR QD 2.600 . 3.500 2.677 2.677 2.677 . 0 0 "[ ]" 1
671 1 50 TYR HB2 1 50 TYR QD 2.600 . 3.500 2.303 2.303 2.303 . 0 0 "[ ]" 1
672 1 50 TYR QD 1 53 ILE HA 4.400 . 7.000 5.358 5.358 5.358 . 0 0 "[ ]" 1
673 1 50 TYR QD 1 55 VAL HB 3.600 . 5.500 3.717 3.717 3.717 . 0 0 "[ ]" 1
674 1 50 TYR QD 1 55 VAL MG1 4.200 . 6.500 2.694 2.694 2.694 . 0 0 "[ ]" 1
675 1 50 TYR QD 1 56 THR HB 3.600 . 5.500 3.631 3.631 3.631 . 0 0 "[ ]" 1
676 1 50 TYR QD 1 56 THR HG1 4.200 . 6.500 2.787 2.787 2.787 . 0 0 "[ ]" 1
677 1 4 LEU QD 1 50 TYR QE 4.900 . 7.900 2.276 2.276 2.276 . 0 0 "[ ]" 1
678 1 22 LEU HA 1 50 TYR QE 3.600 . 5.500 4.551 4.551 4.551 . 0 0 "[ ]" 1
679 1 22 LEU HB3 1 50 TYR QE 3.600 . 5.500 3.893 3.893 3.893 . 0 0 "[ ]" 1
680 1 22 LEU HB2 1 50 TYR QE 4.400 . 7.000 4.720 4.720 4.720 . 0 0 "[ ]" 1
681 1 23 THR HA 1 50 TYR QE 3.600 . 5.500 2.729 2.729 2.729 . 0 0 "[ ]" 1
682 1 25 PHE HB3 1 50 TYR QE 3.600 . 5.500 4.433 4.433 4.433 . 0 0 "[ ]" 1
683 1 25 PHE HB2 1 50 TYR QE 3.600 . 5.500 3.494 3.494 3.494 . 0 0 "[ ]" 1
684 1 28 LEU MD2 1 50 TYR QE 4.200 . 6.500 2.027 2.027 2.027 . 0 0 "[ ]" 1
685 1 50 TYR HA 1 50 TYR QE 3.700 . 5.600 4.213 4.213 4.213 . 0 0 "[ ]" 1
686 1 50 TYR QE 1 55 VAL MG1 4.200 . 6.500 3.167 3.167 3.167 . 0 0 "[ ]" 1
687 1 50 TYR QE 1 59 ALA MB 3.600 . 5.500 2.004 2.004 2.004 . 0 0 "[ ]" 1
688 1 22 LEU HB3 1 50 TYR HH 3.400 . 5.000 3.597 3.597 3.597 . 0 0 "[ ]" 1
689 1 23 THR HA 1 50 TYR HH 2.600 . 3.500 3.533 3.533 3.533 0.033 1 0 "[ ]" 1
690 1 25 PHE HA 1 50 TYR HH 3.400 . 5.000 5.003 5.003 5.003 0.003 1 0 "[ ]" 1
691 1 25 PHE QD 1 50 TYR HH 3.600 . 5.500 2.764 2.764 2.764 . 0 0 "[ ]" 1
692 1 25 PHE H 1 50 TYR HH 2.600 . 3.500 2.882 2.882 2.882 . 0 0 "[ ]" 1
693 1 28 LEU MD2 1 50 TYR HH 3.900 . 6.000 3.198 3.198 3.198 . 0 0 "[ ]" 1
694 1 50 TYR QD 1 50 TYR HH 3.100 . 4.500 4.315 4.315 4.315 . 0 0 "[ ]" 1
695 1 50 TYR QE 1 50 TYR HH 3.100 . 4.500 2.414 2.414 2.414 . 0 0 "[ ]" 1
696 1 3 LYS HA 1 50 TYR H 3.400 . 5.000 4.991 4.991 4.991 . 0 0 "[ ]" 1
697 1 4 LEU QD 1 50 TYR H 3.900 . 6.000 3.698 3.698 3.698 . 0 0 "[ ]" 1
698 1 28 LEU MD2 1 50 TYR H 3.900 . 6.000 3.993 3.993 3.993 . 0 0 "[ ]" 1
699 1 49 GLU HA 1 50 TYR H 2.100 . 2.500 2.259 2.259 2.259 . 0 0 "[ ]" 1
700 1 49 GLU HB3 1 50 TYR H 3.400 . 5.000 3.041 3.041 3.041 . 0 0 "[ ]" 1
701 1 49 GLU HB2 1 50 TYR H 3.400 . 5.000 3.724 3.724 3.724 . 0 0 "[ ]" 1
702 1 50 TYR H 1 50 TYR HB3 3.400 . 5.000 3.622 3.622 3.622 . 0 0 "[ ]" 1
703 1 50 TYR H 1 50 TYR HB2 2.600 . 3.500 2.358 2.358 2.358 . 0 0 "[ ]" 1
704 1 50 TYR H 1 50 TYR QD 3.600 . 5.500 3.389 3.389 3.389 . 0 0 "[ ]" 1
705 1 50 TYR H 1 50 TYR QE 3.900 . 6.000 5.090 5.090 5.090 . 0 0 "[ ]" 1
706 1 51 VAL HA 1 51 VAL HB 2.600 . 3.500 3.037 3.037 3.037 . 0 0 "[ ]" 1
707 1 51 VAL HA 1 51 VAL MG1 2.500 . 3.100 2.388 2.388 2.388 . 0 0 "[ ]" 1
708 1 29 LYS HA 1 51 VAL MG2 3.900 . 6.000 3.009 3.009 3.009 . 0 0 "[ ]" 1
709 1 50 TYR HA 1 51 VAL MG2 3.900 . 6.000 3.540 3.540 3.540 . 0 0 "[ ]" 1
710 1 51 VAL HA 1 51 VAL MG2 2.500 . 3.100 2.431 2.431 2.431 . 0 0 "[ ]" 1
711 1 28 LEU HA 1 51 VAL H 2.600 . 3.500 3.430 3.430 3.430 . 0 0 "[ ]" 1
712 1 29 LYS HB2 1 51 VAL H 3.400 . 5.000 4.104 4.104 4.104 . 0 0 "[ ]" 1
713 1 50 TYR HA 1 51 VAL H 2.100 . 2.500 2.481 2.481 2.481 . 0 0 "[ ]" 1
714 1 50 TYR HB3 1 51 VAL H 2.600 . 3.500 2.372 2.372 2.372 . 0 0 "[ ]" 1
715 1 50 TYR QD 1 51 VAL H 3.600 . 5.500 3.266 3.266 3.266 . 0 0 "[ ]" 1
716 1 51 VAL H 1 51 VAL HA 2.600 . 3.500 2.933 2.933 2.933 . 0 0 "[ ]" 1
717 1 51 VAL H 1 51 VAL HB 2.100 . 2.500 2.499 2.499 2.499 . 0 0 "[ ]" 1
718 1 52 ASP HA 1 52 ASP HB2 2.600 . 3.500 2.613 2.613 2.613 . 0 0 "[ ]" 1
719 1 50 TYR HA 1 52 ASP H 3.400 . 5.000 4.330 4.330 4.330 . 0 0 "[ ]" 1
720 1 50 TYR HB3 1 52 ASP H 2.600 . 3.500 2.593 2.593 2.593 . 0 0 "[ ]" 1
721 1 50 TYR HB2 1 52 ASP H 3.400 . 5.000 3.762 3.762 3.762 . 0 0 "[ ]" 1
722 1 51 VAL HA 1 52 ASP H 2.600 . 3.500 3.525 3.525 3.525 0.025 1 0 "[ ]" 1
723 1 51 VAL HB 1 52 ASP H 2.600 . 3.500 2.656 2.656 2.656 . 0 0 "[ ]" 1
724 1 51 VAL MG1 1 52 ASP H 3.100 . 4.500 3.602 3.602 3.602 . 0 0 "[ ]" 1
725 1 51 VAL MG2 1 52 ASP H 3.900 . 6.000 3.815 3.815 3.815 . 0 0 "[ ]" 1
726 1 51 VAL H 1 52 ASP H 2.600 . 3.500 2.350 2.350 2.350 . 0 0 "[ ]" 1
727 1 52 ASP H 1 52 ASP HB2 2.100 . 2.500 2.563 2.563 2.563 0.063 1 0 "[ ]" 1
728 1 52 ASP H 1 53 ILE MD 3.900 . 6.000 4.652 4.652 4.652 . 0 0 "[ ]" 1
729 1 52 ASP H 1 55 VAL MG1 3.900 . 6.000 4.010 4.010 4.010 . 0 0 "[ ]" 1
730 1 53 ILE HA 1 53 ILE HB 2.600 . 3.500 3.032 3.032 3.032 . 0 0 "[ ]" 1
731 1 53 ILE HA 1 53 ILE MD 2.900 . 4.000 2.885 2.885 2.885 . 0 0 "[ ]" 1
732 1 53 ILE HA 1 53 ILE QG 2.900 . 4.000 2.313 2.313 2.313 . 0 0 "[ ]" 1
733 1 53 ILE HA 1 53 ILE MG 2.500 . 3.100 2.350 2.350 2.350 . 0 0 "[ ]" 1
734 1 52 ASP HA 1 53 ILE H 2.600 . 3.500 2.462 2.462 2.462 . 0 0 "[ ]" 1
735 1 52 ASP HB3 1 53 ILE H 2.600 . 3.500 3.340 3.340 3.340 . 0 0 "[ ]" 1
736 1 52 ASP HB2 1 53 ILE H 3.400 . 5.000 4.014 4.014 4.014 . 0 0 "[ ]" 1
737 1 53 ILE H 1 53 ILE HA 2.600 . 3.500 2.958 2.958 2.958 . 0 0 "[ ]" 1
738 1 53 ILE H 1 53 ILE HB 2.600 . 3.500 2.415 2.415 2.415 . 0 0 "[ ]" 1
739 1 53 ILE H 1 53 ILE MD 2.600 . 3.500 1.947 1.947 1.947 . 0 0 "[ ]" 1
740 1 53 ILE H 1 53 ILE QG 3.900 . 6.000 3.364 3.364 3.364 . 0 0 "[ ]" 1
741 1 53 ILE H 1 53 ILE MG 3.100 . 4.500 3.767 3.767 3.767 . 0 0 "[ ]" 1
742 1 54 ASN HB3 1 54 ASN HD21 2.100 . 2.500 2.254 2.254 2.254 . 0 0 "[ ]" 1
743 1 54 ASN HA 1 54 ASN HD22 3.400 . 5.000 4.689 4.689 4.689 . 0 0 "[ ]" 1
744 1 54 ASN HB3 1 54 ASN HD22 2.600 . 3.500 3.512 3.512 3.512 0.012 1 0 "[ ]" 1
745 1 54 ASN HB2 1 54 ASN HD22 3.400 . 5.000 3.941 3.941 3.941 . 0 0 "[ ]" 1
746 1 53 ILE HA 1 54 ASN H 3.400 . 5.000 3.588 3.588 3.588 . 0 0 "[ ]" 1
747 1 53 ILE HB 1 54 ASN H 2.600 . 3.500 2.359 2.359 2.359 . 0 0 "[ ]" 1
748 1 53 ILE MD 1 54 ASN H 3.900 . 6.000 3.584 3.584 3.584 . 0 0 "[ ]" 1
749 1 53 ILE QG 1 54 ASN H 3.900 . 6.000 4.310 4.310 4.310 . 0 0 "[ ]" 1
750 1 53 ILE H 1 54 ASN H 2.600 . 3.500 2.486 2.486 2.486 . 0 0 "[ ]" 1
751 1 54 ASN H 1 54 ASN HA 2.600 . 3.500 2.795 2.795 2.795 . 0 0 "[ ]" 1
752 1 54 ASN H 1 54 ASN HB3 2.100 . 2.500 2.512 2.512 2.512 0.012 1 0 "[ ]" 1
753 1 54 ASN H 1 54 ASN HB2 2.600 . 3.500 2.608 2.608 2.608 . 0 0 "[ ]" 1
754 1 54 ASN H 1 55 VAL H 2.600 . 3.500 2.883 2.883 2.883 . 0 0 "[ ]" 1
755 1 54 ASN H 1 56 THR H 3.400 . 5.000 4.439 4.439 4.439 . 0 0 "[ ]" 1
756 1 50 TYR HB3 1 55 VAL HB 3.400 . 5.000 2.791 2.791 2.791 . 0 0 "[ ]" 1
757 1 52 ASP HB3 1 55 VAL HB 2.600 . 3.500 2.535 2.535 2.535 . 0 0 "[ ]" 1
758 1 55 VAL HA 1 55 VAL HB 2.600 . 3.500 3.028 3.028 3.028 . 0 0 "[ ]" 1
759 1 25 PHE HA 1 55 VAL MG1 3.900 . 6.000 4.352 4.352 4.352 . 0 0 "[ ]" 1
760 1 25 PHE HB3 1 55 VAL MG1 2.600 . 3.500 2.482 2.482 2.482 . 0 0 "[ ]" 1
761 1 25 PHE HB2 1 55 VAL MG1 3.900 . 6.000 3.065 3.065 3.065 . 0 0 "[ ]" 1
762 1 26 GLY HA3 1 55 VAL MG1 3.100 . 4.500 2.868 2.868 2.868 . 0 0 "[ ]" 1
763 1 26 GLY HA2 1 55 VAL MG1 3.900 . 6.000 4.315 4.315 4.315 . 0 0 "[ ]" 1
764 1 50 TYR HA 1 55 VAL MG1 3.900 . 6.000 4.132 4.132 4.132 . 0 0 "[ ]" 1
765 1 50 TYR HB3 1 55 VAL MG1 3.100 . 4.500 2.462 2.462 2.462 . 0 0 "[ ]" 1
766 1 50 TYR HB2 1 55 VAL MG1 3.900 . 6.000 3.197 3.197 3.197 . 0 0 "[ ]" 1
767 1 55 VAL HA 1 55 VAL MG1 2.500 . 3.100 2.438 2.438 2.438 . 0 0 "[ ]" 1
768 1 55 VAL MG1 1 56 THR HB 3.900 . 6.000 4.927 4.927 4.927 . 0 0 "[ ]" 1
769 1 55 VAL MG1 1 58 GLN HB3 3.900 . 6.000 3.264 3.264 3.264 . 0 0 "[ ]" 1
770 1 55 VAL MG1 1 58 GLN HB2 3.900 . 6.000 4.259 4.259 4.259 . 0 0 "[ ]" 1
771 1 25 PHE HB3 1 55 VAL MG2 3.900 . 6.000 4.103 4.103 4.103 . 0 0 "[ ]" 1
772 1 52 ASP HB3 1 55 VAL MG2 2.600 . 3.500 1.899 1.899 1.899 . 0 0 "[ ]" 1
773 1 52 ASP HB2 1 55 VAL MG2 2.600 . 3.500 2.778 2.778 2.778 . 0 0 "[ ]" 1
774 1 55 VAL HA 1 55 VAL MG2 2.500 . 3.100 2.303 2.303 2.303 . 0 0 "[ ]" 1
775 1 52 ASP HB3 1 55 VAL H 2.600 . 3.500 2.587 2.587 2.587 . 0 0 "[ ]" 1
776 1 52 ASP HB2 1 55 VAL H 3.400 . 5.000 4.284 4.284 4.284 . 0 0 "[ ]" 1
777 1 54 ASN HA 1 55 VAL H 3.400 . 5.000 3.563 3.563 3.563 . 0 0 "[ ]" 1
778 1 54 ASN HB3 1 55 VAL H 2.600 . 3.500 2.546 2.546 2.546 . 0 0 "[ ]" 1
779 1 54 ASN HB2 1 55 VAL H 3.400 . 5.000 3.910 3.910 3.910 . 0 0 "[ ]" 1
780 1 55 VAL H 1 55 VAL HA 2.600 . 3.500 2.779 2.779 2.779 . 0 0 "[ ]" 1
781 1 55 VAL H 1 55 VAL HB 2.100 . 2.500 2.507 2.507 2.507 0.007 1 0 "[ ]" 1
782 1 55 VAL H 1 55 VAL MG2 2.600 . 3.500 2.084 2.084 2.084 . 0 0 "[ ]" 1
783 1 55 VAL H 1 56 THR H 2.600 . 3.500 2.929 2.929 2.929 . 0 0 "[ ]" 1
784 1 56 THR HA 1 56 THR HB 2.600 . 3.500 3.005 3.005 3.005 . 0 0 "[ ]" 1
785 1 4 LEU HG 1 56 THR HG1 3.400 . 5.000 2.783 2.783 2.783 . 0 0 "[ ]" 1
786 1 53 ILE HA 1 56 THR HG1 3.100 . 4.500 4.523 4.523 4.523 0.023 1 0 "[ ]" 1
787 1 56 THR HA 1 56 THR HG1 2.500 . 3.100 3.133 3.133 3.133 0.033 1 0 "[ ]" 1
788 1 56 THR HB 1 56 THR HG1 2.600 . 3.500 2.568 2.568 2.568 . 0 0 "[ ]" 1
789 1 50 TYR QD 1 56 THR H 4.400 . 7.000 3.148 3.148 3.148 . 0 0 "[ ]" 1
790 1 53 ILE HA 1 56 THR H 2.600 . 3.500 3.513 3.513 3.513 0.013 1 0 "[ ]" 1
791 1 54 ASN HA 1 56 THR H 3.400 . 5.000 4.265 4.265 4.265 . 0 0 "[ ]" 1
792 1 55 VAL HA 1 56 THR H 3.400 . 5.000 3.566 3.566 3.566 . 0 0 "[ ]" 1
793 1 55 VAL HB 1 56 THR H 2.600 . 3.500 2.522 2.522 2.522 . 0 0 "[ ]" 1
794 1 55 VAL MG1 1 56 THR H 3.400 . 5.000 3.282 3.282 3.282 . 0 0 "[ ]" 1
795 1 55 VAL MG2 1 56 THR H 3.900 . 6.000 3.892 3.892 3.892 . 0 0 "[ ]" 1
796 1 56 THR H 1 56 THR HA 2.600 . 3.500 2.833 2.833 2.833 . 0 0 "[ ]" 1
797 1 56 THR H 1 56 THR HB 2.100 . 2.500 2.300 2.300 2.300 . 0 0 "[ ]" 1
798 1 56 THR H 1 56 THR HG1 3.100 . 4.500 3.886 3.886 3.886 . 0 0 "[ ]" 1
799 1 57 ASP HA 1 57 ASP QB 2.600 . 3.500 2.547 2.547 2.547 . 0 0 "[ ]" 1
800 1 53 ILE HA 1 57 ASP H 3.400 . 5.000 4.874 4.874 4.874 . 0 0 "[ ]" 1
801 1 54 ASN HA 1 57 ASP H 2.600 . 3.500 3.350 3.350 3.350 . 0 0 "[ ]" 1
802 1 56 THR HA 1 57 ASP H 3.400 . 5.000 3.589 3.589 3.589 . 0 0 "[ ]" 1
803 1 56 THR HB 1 57 ASP H 2.600 . 3.500 2.502 2.502 2.502 . 0 0 "[ ]" 1
804 1 56 THR HG1 1 57 ASP H 3.900 . 6.000 4.817 4.817 4.817 . 0 0 "[ ]" 1
805 1 56 THR H 1 57 ASP H 2.600 . 3.500 2.887 2.887 2.887 . 0 0 "[ ]" 1
806 1 57 ASP H 1 57 ASP HA 2.600 . 3.500 2.846 2.846 2.846 . 0 0 "[ ]" 1
807 1 57 ASP H 1 57 ASP QB 2.500 . 3.100 2.070 2.070 2.070 . 0 0 "[ ]" 1
808 1 57 ASP H 1 58 GLN H 2.600 . 3.500 2.670 2.670 2.670 . 0 0 "[ ]" 1
809 1 55 VAL HA 1 58 GLN HB3 2.600 . 3.500 2.832 2.832 2.832 . 0 0 "[ ]" 1
810 1 58 GLN HA 1 58 GLN HB3 2.600 . 3.500 3.024 3.024 3.024 . 0 0 "[ ]" 1
811 1 55 VAL HA 1 58 GLN HB2 2.600 . 3.500 2.855 2.855 2.855 . 0 0 "[ ]" 1
812 1 58 GLN HA 1 58 GLN HB2 2.100 . 2.500 2.548 2.548 2.548 0.048 1 0 "[ ]" 1
813 1 58 GLN HB3 1 58 GLN HE21 2.600 . 3.500 1.900 1.900 1.900 . 0 0 "[ ]" 1
814 1 58 GLN HE21 1 58 GLN QG 3.100 . 4.500 2.905 2.905 2.905 . 0 0 "[ ]" 1
815 1 55 VAL HA 1 58 GLN HE22 2.600 . 3.500 3.491 3.491 3.491 . 0 0 "[ ]" 1
816 1 58 GLN HB3 1 58 GLN HE22 3.400 . 5.000 3.512 3.512 3.512 . 0 0 "[ ]" 1
817 1 58 GLN HB2 1 58 GLN HE22 3.400 . 5.000 3.599 3.599 3.599 . 0 0 "[ ]" 1
818 1 58 GLN HE22 1 58 GLN QG 3.100 . 4.500 3.527 3.527 3.527 . 0 0 "[ ]" 1
819 1 55 VAL HA 1 58 GLN QG 3.900 . 6.000 4.495 4.495 4.495 . 0 0 "[ ]" 1
820 1 58 GLN HA 1 58 GLN QG 2.900 . 4.000 2.272 2.272 2.272 . 0 0 "[ ]" 1
821 1 55 VAL HA 1 58 GLN H 3.400 . 5.000 3.466 3.466 3.466 . 0 0 "[ ]" 1
822 1 55 VAL MG1 1 58 GLN H 3.900 . 6.000 4.134 4.134 4.134 . 0 0 "[ ]" 1
823 1 57 ASP HA 1 58 GLN H 3.400 . 5.000 3.430 3.430 3.430 . 0 0 "[ ]" 1
824 1 57 ASP QB 1 58 GLN H 2.600 . 3.500 3.125 3.125 3.125 . 0 0 "[ ]" 1
825 1 58 GLN H 1 58 GLN HA 2.600 . 3.500 2.928 2.928 2.928 . 0 0 "[ ]" 1
826 1 58 GLN H 1 58 GLN HB3 2.600 . 3.500 2.651 2.651 2.651 . 0 0 "[ ]" 1
827 1 58 GLN H 1 58 GLN HB2 2.600 . 3.500 2.534 2.534 2.534 . 0 0 "[ ]" 1
828 1 59 ALA HA 1 62 GLY HA3 3.400 . 5.000 4.200 4.200 4.200 . 0 0 "[ ]" 1
829 1 55 VAL MG1 1 59 ALA H 3.900 . 6.000 3.698 3.698 3.698 . 0 0 "[ ]" 1
830 1 57 ASP HA 1 59 ALA H 3.400 . 5.000 4.543 4.543 4.543 . 0 0 "[ ]" 1
831 1 58 GLN HA 1 59 ALA H 3.400 . 5.000 3.560 3.560 3.560 . 0 0 "[ ]" 1
832 1 58 GLN HB3 1 59 ALA H 2.100 . 2.500 2.491 2.491 2.491 . 0 0 "[ ]" 1
833 1 58 GLN HB2 1 59 ALA H 3.400 . 5.000 3.714 3.714 3.714 . 0 0 "[ ]" 1
834 1 59 ALA H 1 59 ALA HA 2.600 . 3.500 2.849 2.849 2.849 . 0 0 "[ ]" 1
835 1 59 ALA H 1 59 ALA MB 2.500 . 3.100 2.204 2.204 2.204 . 0 0 "[ ]" 1
836 1 59 ALA H 1 60 ILE H 2.600 . 3.500 2.681 2.681 2.681 . 0 0 "[ ]" 1
837 1 57 ASP HA 1 60 ILE HB 2.600 . 3.500 3.025 3.025 3.025 . 0 0 "[ ]" 1
838 1 57 ASP QB 1 60 ILE HB 3.900 . 6.000 4.744 4.744 4.744 . 0 0 "[ ]" 1
839 1 60 ILE HA 1 60 ILE HB 2.600 . 3.500 3.035 3.035 3.035 . 0 0 "[ ]" 1
840 1 60 ILE HA 1 60 ILE QG 2.500 . 3.100 2.349 2.349 2.349 . 0 0 "[ ]" 1
841 1 60 ILE HA 1 60 ILE MG 2.500 . 3.100 2.382 2.382 2.382 . 0 0 "[ ]" 1
842 1 60 ILE MG 1 76 GLN HA 3.100 . 4.500 2.417 2.417 2.417 . 0 0 "[ ]" 1
843 1 4 LEU QD 1 60 ILE H 3.900 . 6.000 3.853 3.853 3.853 . 0 0 "[ ]" 1
844 1 57 ASP HA 1 60 ILE H 2.600 . 3.500 3.540 3.540 3.540 0.040 1 0 "[ ]" 1
845 1 59 ALA HA 1 60 ILE H 3.400 . 5.000 3.525 3.525 3.525 . 0 0 "[ ]" 1
846 1 59 ALA MB 1 60 ILE H 2.600 . 3.500 2.765 2.765 2.765 . 0 0 "[ ]" 1
847 1 60 ILE H 1 60 ILE HA 2.600 . 3.500 2.905 2.905 2.905 . 0 0 "[ ]" 1
848 1 60 ILE H 1 60 ILE HB 2.100 . 2.500 2.506 2.506 2.506 0.006 1 0 "[ ]" 1
849 1 60 ILE H 1 60 ILE QG 3.100 . 4.500 2.177 2.177 2.177 . 0 0 "[ ]" 1
850 1 60 ILE H 1 61 ALA H 2.600 . 3.500 2.487 2.487 2.487 . 0 0 "[ ]" 1
851 1 58 GLN HA 1 61 ALA MB 3.100 . 4.500 2.705 2.705 2.705 . 0 0 "[ ]" 1
852 1 58 GLN QG 1 61 ALA MB 4.400 . 7.000 3.404 3.404 3.404 . 0 0 "[ ]" 1
853 1 61 ALA MB 1 62 GLY HA3 3.900 . 6.000 4.188 4.188 4.188 . 0 0 "[ ]" 1
854 1 57 ASP HA 1 61 ALA H 3.400 . 5.000 4.582 4.582 4.582 . 0 0 "[ ]" 1
855 1 58 GLN HA 1 61 ALA H 2.600 . 3.500 3.313 3.313 3.313 . 0 0 "[ ]" 1
856 1 60 ILE HA 1 61 ALA H 2.600 . 3.500 3.505 3.505 3.505 0.005 1 0 "[ ]" 1
857 1 60 ILE HB 1 61 ALA H 2.600 . 3.500 2.841 2.841 2.841 . 0 0 "[ ]" 1
858 1 60 ILE QG 1 61 ALA H 3.100 . 4.500 4.020 4.020 4.020 . 0 0 "[ ]" 1
859 1 60 ILE MG 1 61 ALA H 3.100 . 4.500 3.701 3.701 3.701 . 0 0 "[ ]" 1
860 1 61 ALA H 1 61 ALA HA 2.600 . 3.500 2.912 2.912 2.912 . 0 0 "[ ]" 1
861 1 61 ALA H 1 61 ALA MB 2.500 . 3.100 2.239 2.239 2.239 . 0 0 "[ ]" 1
862 1 25 PHE QE 1 62 GLY H 3.600 . 5.500 3.991 3.991 3.991 . 0 0 "[ ]" 1
863 1 25 PHE HZ 1 62 GLY H 3.100 . 4.500 3.289 3.289 3.289 . 0 0 "[ ]" 1
864 1 61 ALA MB 1 62 GLY H 3.900 . 6.000 3.012 3.012 3.012 . 0 0 "[ ]" 1
865 1 61 ALA H 1 62 GLY H 2.600 . 3.500 2.478 2.478 2.478 . 0 0 "[ ]" 1
866 1 62 GLY H 1 62 GLY HA3 2.100 . 2.500 2.513 2.513 2.513 0.013 1 0 "[ ]" 1
867 1 62 GLY H 1 62 GLY HA2 2.600 . 3.500 2.993 2.993 2.993 . 0 0 "[ ]" 1
868 1 63 LEU HA 1 63 LEU HB3 2.100 . 2.500 2.516 2.516 2.516 0.016 1 0 "[ ]" 1
869 1 60 ILE HA 1 63 LEU HB2 2.600 . 3.500 2.804 2.804 2.804 . 0 0 "[ ]" 1
870 1 63 LEU HA 1 63 LEU HB2 2.600 . 3.500 3.031 3.031 3.031 . 0 0 "[ ]" 1
871 1 22 LEU HA 1 63 LEU QD 4.600 . 7.400 3.108 3.108 3.108 . 0 0 "[ ]" 1
872 1 59 ALA HA 1 63 LEU QD 4.600 . 7.400 2.774 2.774 2.774 . 0 0 "[ ]" 1
873 1 63 LEU HA 1 63 LEU QD 3.900 . 6.000 1.970 1.970 1.970 . 0 0 "[ ]" 1
874 1 59 ALA HA 1 63 LEU HG 3.400 . 5.000 3.718 3.718 3.718 . 0 0 "[ ]" 1
875 1 63 LEU HA 1 63 LEU HG 3.400 . 5.000 2.804 2.804 2.804 . 0 0 "[ ]" 1
876 1 25 PHE HZ 1 63 LEU H 3.900 . 6.000 4.743 4.743 4.743 . 0 0 "[ ]" 1
877 1 60 ILE HA 1 63 LEU H 2.600 . 3.500 3.514 3.514 3.514 0.014 1 0 "[ ]" 1
878 1 62 GLY QA 1 63 LEU H 3.100 . 4.500 2.882 2.882 2.882 . 0 0 "[ ]" 1
879 1 63 LEU H 1 63 LEU HA 2.600 . 3.500 2.961 2.961 2.961 . 0 0 "[ ]" 1
880 1 63 LEU H 1 63 LEU HB2 2.600 . 3.500 2.819 2.819 2.819 . 0 0 "[ ]" 1
881 1 63 LEU H 1 63 LEU QD 4.200 . 6.700 3.710 3.710 3.710 . 0 0 "[ ]" 1
882 1 63 LEU H 1 63 LEU HG 3.400 . 5.000 3.263 3.263 3.263 . 0 0 "[ ]" 1
883 1 60 ILE HA 1 64 ASN H 2.600 . 3.500 2.406 2.406 2.406 . 0 0 "[ ]" 1
884 1 63 LEU HA 1 64 ASN H 3.400 . 5.000 3.588 3.588 3.588 . 0 0 "[ ]" 1
885 1 63 LEU HB3 1 64 ASN H 3.400 . 5.000 3.140 3.140 3.140 . 0 0 "[ ]" 1
886 1 63 LEU HB2 1 64 ASN H 2.600 . 3.500 2.192 2.192 2.192 . 0 0 "[ ]" 1
887 1 63 LEU H 1 64 ASN H 2.100 . 2.500 2.358 2.358 2.358 . 0 0 "[ ]" 1
888 1 64 ASN H 1 64 ASN HA 2.600 . 3.500 2.760 2.760 2.760 . 0 0 "[ ]" 1
889 1 64 ASN HA 1 65 GLY H 2.600 . 3.500 2.189 2.189 2.189 . 0 0 "[ ]" 1
890 1 64 ASN QB 1 65 GLY H 3.900 . 6.000 3.895 3.895 3.895 . 0 0 "[ ]" 1
891 1 65 GLY H 1 65 GLY HA3 2.600 . 3.500 2.969 2.969 2.969 . 0 0 "[ ]" 1
892 1 65 GLY H 1 65 GLY HA2 2.100 . 2.500 2.415 2.415 2.415 . 0 0 "[ ]" 1
893 1 65 GLY H 1 66 MET H 2.100 . 2.500 2.458 2.458 2.458 . 0 0 "[ ]" 1
894 1 65 GLY H 1 73 LEU HB3 3.400 . 5.000 4.052 4.052 4.052 . 0 0 "[ ]" 1
895 1 65 GLY H 1 73 LEU HB2 2.600 . 3.500 3.490 3.490 3.490 . 0 0 "[ ]" 1
896 1 65 GLY H 1 74 LEU HA 3.400 . 5.000 4.755 4.755 4.755 . 0 0 "[ ]" 1
897 1 65 GLY H 1 75 VAL HB 3.400 . 5.000 3.994 3.994 3.994 . 0 0 "[ ]" 1
898 1 65 GLY H 1 75 VAL H 3.400 . 5.000 3.544 3.544 3.544 . 0 0 "[ ]" 1
899 1 66 MET HB3 1 66 MET QG 2.600 . 3.500 2.248 2.248 2.248 . 0 0 "[ ]" 1
900 1 66 MET HA 1 66 MET HB2 2.100 . 2.500 2.463 2.463 2.463 . 0 0 "[ ]" 1
901 1 66 MET HB2 1 66 MET QG 2.600 . 3.500 2.482 2.482 2.482 . 0 0 "[ ]" 1
902 1 66 MET HA 1 66 MET QG 2.500 . 3.100 2.311 2.311 2.311 . 0 0 "[ ]" 1
903 1 65 GLY HA3 1 66 MET H 3.400 . 5.000 3.588 3.588 3.588 . 0 0 "[ ]" 1
904 1 65 GLY HA2 1 66 MET H 2.600 . 3.500 2.662 2.662 2.662 . 0 0 "[ ]" 1
905 1 66 MET H 1 66 MET HA 2.600 . 3.500 2.982 2.982 2.982 . 0 0 "[ ]" 1
906 1 66 MET H 1 66 MET HB3 2.600 . 3.500 2.746 2.746 2.746 . 0 0 "[ ]" 1
907 1 66 MET H 1 66 MET HB2 3.100 . 4.700 3.245 3.245 3.245 . 0 0 "[ ]" 1
908 1 66 MET H 1 73 LEU HA 3.400 . 5.000 4.932 4.932 4.932 . 0 0 "[ ]" 1
909 1 66 MET H 1 73 LEU HB3 3.400 . 5.000 3.558 3.558 3.558 . 0 0 "[ ]" 1
910 1 66 MET H 1 73 LEU QD 3.900 . 6.000 3.723 3.723 3.723 . 0 0 "[ ]" 1
911 1 67 GLN HB3 1 67 GLN QG 2.600 . 3.500 2.509 2.509 2.509 . 0 0 "[ ]" 1
912 1 67 GLN HA 1 67 GLN HB2 2.600 . 3.500 2.514 2.514 2.514 . 0 0 "[ ]" 1
913 1 67 GLN HE21 1 67 GLN QG 3.100 . 4.500 2.350 2.350 2.350 . 0 0 "[ ]" 1
914 1 67 GLN HE21 1 68 LEU HA 3.400 . 5.000 5.009 5.009 5.009 0.009 1 0 "[ ]" 1
915 1 67 GLN HE22 1 67 GLN QG 3.100 . 4.500 3.274 3.274 3.274 . 0 0 "[ ]" 1
916 1 67 GLN HA 1 67 GLN QG 2.500 . 3.100 2.229 2.229 2.229 . 0 0 "[ ]" 1
917 1 66 MET HA 1 67 GLN H 2.100 . 2.500 2.494 2.494 2.494 . 0 0 "[ ]" 1
918 1 66 MET QG 1 67 GLN H 3.100 . 4.500 3.849 3.849 3.849 . 0 0 "[ ]" 1
919 1 66 MET H 1 67 GLN H 2.600 . 3.500 3.296 3.296 3.296 . 0 0 "[ ]" 1
920 1 67 GLN H 1 67 GLN HB3 2.600 . 3.500 2.740 2.740 2.740 . 0 0 "[ ]" 1
921 1 67 GLN H 1 67 GLN HB2 2.100 . 2.500 2.383 2.383 2.383 . 0 0 "[ ]" 1
922 1 67 GLN H 1 72 LYS HA 3.400 . 5.000 4.399 4.399 4.399 . 0 0 "[ ]" 1
923 1 67 GLN H 1 73 LEU QD 4.600 . 7.400 4.071 4.071 4.071 . 0 0 "[ ]" 1
924 1 10 PRO QD 1 68 LEU QD 4.900 . 8.000 4.610 4.610 4.610 . 0 0 "[ ]" 1
925 1 10 PRO QG 1 68 LEU QD 4.900 . 8.000 4.457 4.457 4.457 . 0 0 "[ ]" 1
926 1 68 LEU HA 1 68 LEU QD 2.600 . 3.500 2.264 2.264 2.264 . 0 0 "[ ]" 1
927 1 67 GLN HA 1 68 LEU H 2.100 . 2.500 2.476 2.476 2.476 . 0 0 "[ ]" 1
928 1 67 GLN HB2 1 68 LEU H 2.600 . 3.500 3.768 3.768 3.768 0.268 1 0 "[ ]" 1
929 1 67 GLN QG 1 68 LEU H 3.100 . 4.500 1.806 1.806 1.806 . 0 0 "[ ]" 1
930 1 68 LEU H 1 68 LEU HA 2.600 . 3.500 2.985 2.985 2.985 . 0 0 "[ ]" 1
931 1 68 LEU H 1 68 LEU QB 2.900 . 4.000 2.597 2.597 2.597 . 0 0 "[ ]" 1
932 1 68 LEU H 1 69 GLY QA 3.900 . 6.000 4.173 4.173 4.173 . 0 0 "[ ]" 1
933 1 68 LEU H 1 71 LYS H 2.600 . 3.500 3.506 3.506 3.506 0.006 1 0 "[ ]" 1
934 1 68 LEU H 1 72 LYS HA 2.600 . 3.500 3.526 3.526 3.526 0.026 1 0 "[ ]" 1
935 1 68 LEU HA 1 69 GLY H 2.600 . 3.500 3.553 3.553 3.553 0.053 1 0 "[ ]" 1
936 1 68 LEU QB 1 69 GLY H 3.100 . 4.500 1.852 1.852 1.852 . 0 0 "[ ]" 1
937 1 68 LEU QD 1 69 GLY H 4.600 . 7.400 3.022 3.022 3.022 . 0 0 "[ ]" 1
938 1 69 GLY H 1 69 GLY QA 2.600 . 3.500 2.473 2.473 2.473 . 0 0 "[ ]" 1
939 1 69 GLY QA 1 70 ASP H 3.100 . 4.500 2.597 2.597 2.597 . 0 0 "[ ]" 1
940 1 70 ASP H 1 70 ASP QB 2.900 . 4.000 2.599 2.599 2.599 . 0 0 "[ ]" 1
941 1 70 ASP H 1 71 LYS H 2.600 . 3.500 1.963 1.963 1.963 . 0 0 "[ ]" 1
942 1 71 LYS HA 1 71 LYS HB2 2.600 . 3.500 3.016 3.016 3.016 . 0 0 "[ ]" 1
943 1 71 LYS HB2 1 71 LYS QE 3.100 . 4.500 2.995 2.995 2.995 . 0 0 "[ ]" 1
944 1 71 LYS HB3 1 71 LYS QD 3.100 . 4.500 2.882 2.882 2.882 . 0 0 "[ ]" 1
945 1 67 GLN HE21 1 71 LYS H 3.400 . 5.000 3.047 3.047 3.047 . 0 0 "[ ]" 1
946 1 67 GLN HE22 1 71 LYS H 3.400 . 5.000 4.192 4.192 4.192 . 0 0 "[ ]" 1
947 1 68 LEU QD 1 71 LYS H 3.900 . 6.000 4.092 4.092 4.092 . 0 0 "[ ]" 1
948 1 69 GLY QA 1 71 LYS H 3.100 . 4.500 3.933 3.933 3.933 . 0 0 "[ ]" 1
949 1 70 ASP QB 1 71 LYS H 3.900 . 6.000 3.462 3.462 3.462 . 0 0 "[ ]" 1
950 1 71 LYS H 1 71 LYS HA 2.600 . 3.500 2.982 2.982 2.982 . 0 0 "[ ]" 1
951 1 67 GLN HB3 1 72 LYS HA 3.400 . 5.000 4.718 4.718 4.718 . 0 0 "[ ]" 1
952 1 67 GLN HB2 1 72 LYS HA 3.400 . 5.000 3.671 3.671 3.671 . 0 0 "[ ]" 1
953 1 67 GLN QG 1 72 LYS HA 3.900 . 6.000 2.704 2.704 2.704 . 0 0 "[ ]" 1
954 1 71 LYS HA 1 72 LYS H 2.100 . 2.500 2.406 2.406 2.406 . 0 0 "[ ]" 1
955 1 71 LYS HB3 1 72 LYS H 2.600 . 3.500 2.694 2.694 2.694 . 0 0 "[ ]" 1
956 1 71 LYS HB2 1 72 LYS H 3.400 . 5.000 3.450 3.450 3.450 . 0 0 "[ ]" 1
957 1 72 LYS H 1 72 LYS HA 2.600 . 3.500 2.990 2.990 2.990 . 0 0 "[ ]" 1
958 1 72 LYS H 1 72 LYS HB3 2.600 . 3.500 2.531 2.531 2.531 . 0 0 "[ ]" 1
959 1 73 LEU HA 1 73 LEU HB3 2.600 . 3.500 2.592 2.592 2.592 . 0 0 "[ ]" 1
960 1 73 LEU HB3 1 73 LEU HG 2.600 . 3.500 2.640 2.640 2.640 . 0 0 "[ ]" 1
961 1 65 GLY HA2 1 73 LEU HB2 3.400 . 5.000 4.510 4.510 4.510 . 0 0 "[ ]" 1
962 1 73 LEU HA 1 73 LEU HB2 2.600 . 3.500 3.016 3.016 3.016 . 0 0 "[ ]" 1
963 1 73 LEU HA 1 73 LEU QD 3.100 . 4.500 1.816 1.816 1.816 . 0 0 "[ ]" 1
964 1 73 LEU HB3 1 73 LEU QD 2.600 . 3.500 2.120 2.120 2.120 . 0 0 "[ ]" 1
965 1 73 LEU HB2 1 73 LEU QD 2.600 . 3.500 2.489 2.489 2.489 . 0 0 "[ ]" 1
966 1 73 LEU HB2 1 73 LEU HG 2.100 . 2.500 2.327 2.327 2.327 . 0 0 "[ ]" 1
967 1 65 GLY HA2 1 73 LEU H 3.400 . 5.000 4.989 4.989 4.989 . 0 0 "[ ]" 1
968 1 66 MET H 1 73 LEU H 2.600 . 3.500 3.215 3.215 3.215 . 0 0 "[ ]" 1
969 1 72 LYS HA 1 73 LEU H 2.600 . 3.500 2.233 2.233 2.233 . 0 0 "[ ]" 1
970 1 73 LEU H 1 73 LEU HA 2.600 . 3.500 2.872 2.872 2.872 . 0 0 "[ ]" 1
971 1 73 LEU H 1 73 LEU HB3 2.600 . 3.500 3.558 3.558 3.558 0.058 1 0 "[ ]" 1
972 1 73 LEU H 1 73 LEU HB2 2.600 . 3.500 2.281 2.281 2.281 . 0 0 "[ ]" 1
973 1 73 LEU H 1 73 LEU QD 3.500 . 5.200 1.828 1.828 1.828 . 0 0 "[ ]" 1
974 1 73 LEU H 1 73 LEU HG 2.600 . 3.500 3.522 3.522 3.522 0.022 1 0 "[ ]" 1
975 1 74 LEU HA 1 74 LEU HB3 2.100 . 2.500 2.448 2.448 2.448 . 0 0 "[ ]" 1
976 1 7 GLY HA2 1 74 LEU HB2 3.400 . 5.000 3.786 3.786 3.786 . 0 0 "[ ]" 1
977 1 74 LEU HA 1 74 LEU QD 3.100 . 4.500 1.787 1.787 1.787 0.013 1 0 "[ ]" 1
978 1 73 LEU HA 1 74 LEU H 2.100 . 2.500 2.223 2.223 2.223 . 0 0 "[ ]" 1
979 1 73 LEU HB2 1 74 LEU H 3.400 . 5.000 4.528 4.528 4.528 . 0 0 "[ ]" 1
980 1 73 LEU QD 1 74 LEU H 3.900 . 6.000 3.344 3.344 3.344 . 0 0 "[ ]" 1
981 1 74 LEU H 1 74 LEU HA 2.600 . 3.500 2.944 2.944 2.944 . 0 0 "[ ]" 1
982 1 74 LEU H 1 74 LEU HB2 2.600 . 3.500 2.537 2.537 2.537 . 0 0 "[ ]" 1
983 1 74 LEU H 1 74 LEU QD 3.500 . 5.200 2.476 2.476 2.476 . 0 0 "[ ]" 1
984 1 6 ILE HA 1 75 VAL HA 2.100 . 2.500 2.496 2.496 2.496 . 0 0 "[ ]" 1
985 1 64 ASN HA 1 75 VAL HB 2.600 . 3.500 2.279 2.279 2.279 . 0 0 "[ ]" 1
986 1 75 VAL HA 1 75 VAL HB 2.600 . 3.500 3.032 3.032 3.032 . 0 0 "[ ]" 1
987 1 75 VAL HA 1 75 VAL MG1 2.500 . 3.100 2.266 2.266 2.266 . 0 0 "[ ]" 1
988 1 6 ILE HA 1 75 VAL MG2 3.100 . 4.500 2.558 2.558 2.558 . 0 0 "[ ]" 1
989 1 64 ASN HA 1 75 VAL MG2 3.100 . 4.500 3.499 3.499 3.499 . 0 0 "[ ]" 1
990 1 73 LEU HA 1 75 VAL MG2 3.900 . 6.000 3.637 3.637 3.637 . 0 0 "[ ]" 1
991 1 75 VAL HA 1 75 VAL MG2 2.500 . 3.100 2.343 2.343 2.343 . 0 0 "[ ]" 1
992 1 64 ASN HA 1 75 VAL H 2.600 . 3.500 2.947 2.947 2.947 . 0 0 "[ ]" 1
993 1 74 LEU HA 1 75 VAL H 2.600 . 3.500 2.580 2.580 2.580 . 0 0 "[ ]" 1
994 1 75 VAL H 1 75 VAL HA 2.600 . 3.500 2.967 2.967 2.967 . 0 0 "[ ]" 1
995 1 75 VAL H 1 75 VAL HB 2.600 . 3.500 2.588 2.588 2.588 . 0 0 "[ ]" 1
996 1 76 GLN HA 1 76 GLN HB3 2.600 . 3.500 2.392 2.392 2.392 . 0 0 "[ ]" 1
997 1 76 GLN HA 1 76 GLN HB2 2.600 . 3.500 2.557 2.557 2.557 . 0 0 "[ ]" 1
998 1 74 LEU QD 1 76 GLN HE21 3.900 . 6.000 3.261 3.261 3.261 . 0 0 "[ ]" 1
999 1 5 PHE HB3 1 76 GLN QG 3.900 . 6.000 3.213 3.213 3.213 . 0 0 "[ ]" 1
1000 1 75 VAL HA 1 76 GLN QG 3.900 . 6.000 3.548 3.548 3.548 . 0 0 "[ ]" 1
1001 1 76 GLN HA 1 76 GLN QG 2.900 . 4.000 3.287 3.287 3.287 . 0 0 "[ ]" 1
1002 1 5 PHE HB3 1 76 GLN H 3.400 . 5.000 3.603 3.603 3.603 . 0 0 "[ ]" 1
1003 1 5 PHE QD 1 76 GLN H 3.600 . 5.500 2.972 2.972 2.972 . 0 0 "[ ]" 1
1004 1 75 VAL HA 1 76 GLN H 2.100 . 2.500 2.198 2.198 2.198 . 0 0 "[ ]" 1
1005 1 75 VAL MG1 1 76 GLN H 3.100 . 4.500 2.857 2.857 2.857 . 0 0 "[ ]" 1
1006 1 4 LEU HA 1 77 ARG HA 2.100 . 2.500 2.512 2.512 2.512 0.012 1 0 "[ ]" 1
1007 1 77 ARG HA 1 77 ARG HB3 2.600 . 3.500 2.603 2.603 2.603 . 0 0 "[ ]" 1
1008 1 77 ARG HB3 1 77 ARG QD 2.600 . 3.500 3.089 3.089 3.089 . 0 0 "[ ]" 1
1009 1 77 ARG HB2 1 77 ARG QD 2.600 . 3.500 2.150 2.150 2.150 . 0 0 "[ ]" 1
1010 1 77 ARG HA 1 77 ARG QD 3.100 . 4.500 3.991 3.991 3.991 . 0 0 "[ ]" 1
1011 1 77 ARG HA 1 77 ARG QG 2.900 . 4.000 2.274 2.274 2.274 . 0 0 "[ ]" 1
1012 1 60 ILE MD 1 77 ARG H 2.600 . 3.500 2.664 2.664 2.664 . 0 0 "[ ]" 1
1013 1 76 GLN HA 1 77 ARG H 2.600 . 3.500 2.762 2.762 2.762 . 0 0 "[ ]" 1
1014 1 76 GLN HB3 1 77 ARG H 2.600 . 3.500 3.418 3.418 3.418 . 0 0 "[ ]" 1
1015 1 76 GLN HB2 1 77 ARG H 2.100 . 2.500 1.880 1.880 1.880 . 0 0 "[ ]" 1
1016 1 77 ARG H 1 77 ARG HA 2.600 . 3.500 2.930 2.930 2.930 . 0 0 "[ ]" 1
1017 1 77 ARG H 1 77 ARG HB3 2.600 . 3.500 3.560 3.560 3.560 0.060 1 0 "[ ]" 1
1018 1 77 ARG H 1 77 ARG HB2 2.100 . 2.500 2.263 2.263 2.263 . 0 0 "[ ]" 1
1019 1 77 ARG H 1 77 ARG QG 3.100 . 4.500 2.837 2.837 2.837 . 0 0 "[ ]" 1
1020 1 5 PHE HB3 1 78 ALA MB 3.100 . 4.500 2.147 2.147 2.147 . 0 0 "[ ]" 1
1021 1 4 LEU HA 1 78 ALA H 2.100 . 2.500 1.915 1.915 1.915 . 0 0 "[ ]" 1
1022 1 4 LEU QD 1 78 ALA H 3.900 . 6.000 3.027 3.027 3.027 . 0 0 "[ ]" 1
1023 1 77 ARG HA 1 78 ALA H 2.100 . 2.500 2.192 2.192 2.192 . 0 0 "[ ]" 1
1024 1 77 ARG HB2 1 78 ALA H 3.400 . 5.000 4.484 4.484 4.484 . 0 0 "[ ]" 1
1025 1 77 ARG QG 1 78 ALA H 3.100 . 4.500 4.061 4.061 4.061 . 0 0 "[ ]" 1
1026 1 78 ALA H 1 78 ALA HA 2.600 . 3.500 2.954 2.954 2.954 . 0 0 "[ ]" 1
1027 1 78 ALA H 1 78 ALA MB 2.500 . 3.100 2.218 2.218 2.218 . 0 0 "[ ]" 1
1028 1 79 SER HA 1 79 SER QB 2.600 . 3.500 2.260 2.260 2.260 . 0 0 "[ ]" 1
1029 1 78 ALA HA 1 79 SER H 2.100 . 2.500 2.437 2.437 2.437 . 0 0 "[ ]" 1
1030 1 78 ALA MB 1 79 SER H 3.100 . 4.500 3.699 3.699 3.699 . 0 0 "[ ]" 1
1031 1 79 SER H 1 79 SER QB 2.900 . 4.000 2.786 2.786 2.786 . 0 0 "[ ]" 1
1032 1 80 VAL HA 1 80 VAL HB 2.100 . 2.500 2.334 2.334 2.334 . 0 0 "[ ]" 1
1033 1 80 VAL HA 1 80 VAL QG 2.500 . 3.100 2.439 2.439 2.439 . 0 0 "[ ]" 1
1034 1 79 SER HA 1 80 VAL H 2.100 . 2.500 2.510 2.510 2.510 0.010 1 0 "[ ]" 1
1035 1 79 SER QB 1 80 VAL H 3.100 . 4.500 4.082 4.082 4.082 . 0 0 "[ ]" 1
1036 1 80 VAL H 1 80 VAL HA 2.600 . 3.500 2.984 2.984 2.984 . 0 0 "[ ]" 1
1037 1 80 VAL H 1 80 VAL HB 2.600 . 3.500 3.249 3.249 3.249 . 0 0 "[ ]" 1
1038 1 80 VAL HA 1 81 GLY H 2.600 . 3.500 3.520 3.520 3.520 0.020 1 0 "[ ]" 1
1039 1 81 GLY QA 1 82 ALA MB 3.600 . 5.500 4.082 4.082 4.082 . 0 0 "[ ]" 1
1040 1 81 GLY QA 1 82 ALA H 3.100 . 4.500 2.796 2.796 2.796 . 0 0 "[ ]" 1
1041 1 82 ALA H 1 82 ALA HA 2.600 . 3.500 2.992 2.992 2.992 . 0 0 "[ ]" 1
1042 1 82 ALA H 1 82 ALA MB 2.900 . 4.000 2.483 2.483 2.483 . 0 0 "[ ]" 1
1043 1 82 ALA HA 1 83 LYS H 3.400 . 5.000 2.257 2.257 2.257 . 0 0 "[ ]" 1
1044 1 82 ALA MB 1 83 LYS H 3.100 . 4.500 2.879 2.879 2.879 . 0 0 "[ ]" 1
1045 1 83 LYS H 1 83 LYS QB 3.700 . 5.600 2.646 2.646 2.646 . 0 0 "[ ]" 1
1046 1 84 ASN HA 1 84 ASN QB 2.600 . 3.500 2.503 2.503 2.503 . 0 0 "[ ]" 1
1047 1 84 ASN HA 1 85 ALA H 2.600 . 3.500 2.291 2.291 2.291 . 0 0 "[ ]" 1
1048 1 84 ASN QB 1 85 ALA H 3.900 . 6.000 3.800 3.800 3.800 . 0 0 "[ ]" 1
1049 1 85 ALA H 1 85 ALA MB 2.900 . 4.000 2.888 2.888 2.888 . 0 0 "[ ]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 26
_Distance_constraint_stats_list.Viol_count 6
_Distance_constraint_stats_list.Viol_total 0.343
_Distance_constraint_stats_list.Viol_max 0.154
_Distance_constraint_stats_list.Viol_rms 0.0363
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0132
_Distance_constraint_stats_list.Viol_average_violations_only 0.0571
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
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 LEU 0.049 0.049 1 0 "[ ]"
1 5 PHE 0.000 0.000 . 0 "[ ]"
1 6 ILE 0.001 0.001 1 0 "[ ]"
1 7 GLY 0.012 0.012 1 0 "[ ]"
1 30 ALA 0.099 0.099 1 0 "[ ]"
1 32 ASN 0.000 0.000 . 0 "[ ]"
1 34 VAL 0.182 0.154 1 0 "[ ]"
1 45 TYR 0.182 0.154 1 0 "[ ]"
1 46 ALA 0.001 0.001 1 0 "[ ]"
1 47 PHE 0.000 0.000 . 0 "[ ]"
1 48 CYS 0.049 0.049 1 0 "[ ]"
1 49 GLU 0.099 0.099 1 0 "[ ]"
1 74 LEU 0.012 0.012 1 0 "[ ]"
1 76 GLN 0.000 0.000 . 0 "[ ]"
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 LEU O 1 48 CYS H 2.000 . 2.200 2.249 2.249 2.249 0.049 1 0 "[ ]" 2
2 1 4 LEU O 1 48 CYS N 2.500 . 3.300 3.079 3.079 3.079 . 0 0 "[ ]" 2
3 1 4 LEU H 1 48 CYS O 2.000 . 2.200 2.084 2.084 2.084 . 0 0 "[ ]" 2
4 1 4 LEU N 1 48 CYS O 2.500 . 3.300 2.876 2.876 2.876 . 0 0 "[ ]" 2
5 1 6 ILE O 1 46 ALA H 2.000 . 2.200 2.201 2.201 2.201 0.001 1 0 "[ ]" 2
6 1 6 ILE O 1 46 ALA N 2.500 . 3.300 3.046 3.046 3.046 . 0 0 "[ ]" 2
7 1 6 ILE H 1 46 ALA O 2.000 . 2.200 2.149 2.149 2.149 . 0 0 "[ ]" 2
8 1 6 ILE N 1 46 ALA O 2.500 . 3.300 3.121 3.121 3.121 . 0 0 "[ ]" 2
9 1 32 ASN O 1 47 PHE H 2.000 . 2.200 2.171 2.171 2.171 . 0 0 "[ ]" 2
10 1 32 ASN O 1 47 PHE N 2.500 . 3.300 3.136 3.136 3.136 . 0 0 "[ ]" 2
11 1 32 ASN H 1 47 PHE O 2.000 . 2.200 2.092 2.092 2.092 . 0 0 "[ ]" 2
12 1 32 ASN N 1 47 PHE O 2.500 . 3.300 2.847 2.847 2.847 . 0 0 "[ ]" 2
13 1 34 VAL O 1 45 TYR H 2.000 . 2.200 2.354 2.354 2.354 0.154 1 0 "[ ]" 2
14 1 34 VAL O 1 45 TYR N 2.500 . 3.300 3.329 3.329 3.329 0.029 1 0 "[ ]" 2
15 1 34 VAL H 1 45 TYR O 2.000 . 2.200 2.067 2.067 2.067 . 0 0 "[ ]" 2
16 1 34 VAL N 1 45 TYR O 2.500 . 3.300 2.704 2.704 2.704 . 0 0 "[ ]" 2
17 1 7 GLY O 1 74 LEU H 2.000 . 2.200 2.212 2.212 2.212 0.012 1 0 "[ ]" 2
18 1 7 GLY O 1 74 LEU N 2.500 . 3.300 3.148 3.148 3.148 . 0 0 "[ ]" 2
19 1 7 GLY H 1 74 LEU O 2.000 . 2.200 2.131 2.131 2.131 . 0 0 "[ ]" 2
20 1 7 GLY N 1 74 LEU O 2.500 . 3.300 3.099 3.099 3.099 . 0 0 "[ ]" 2
21 1 5 PHE H 1 76 GLN O 2.000 . 2.200 2.105 2.105 2.105 . 0 0 "[ ]" 2
22 1 5 PHE N 1 76 GLN O 2.500 . 3.300 3.070 3.070 3.070 . 0 0 "[ ]" 2
23 1 30 ALA O 1 49 GLU H 2.000 . 2.200 2.118 2.118 2.118 . 0 0 "[ ]" 2
24 1 30 ALA O 1 49 GLU N 2.500 . 3.300 2.950 2.950 2.950 . 0 0 "[ ]" 2
25 1 30 ALA H 1 49 GLU O 2.000 . 2.200 2.299 2.299 2.299 0.099 1 0 "[ ]" 2
26 1 30 ALA N 1 49 GLU O 2.500 . 3.300 3.261 3.261 3.261 . 0 0 "[ ]" 2
stop_
save_
Contact the webmaster for help, if required. Sunday, July 7, 2024 2:54:13 PM GMT (wattos1)