NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
481796 |
1hpk   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1hpk
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 407
_Distance_constraint_stats_list.Viol_count 74
_Distance_constraint_stats_list.Viol_total 10.225
_Distance_constraint_stats_list.Viol_max 0.418
_Distance_constraint_stats_list.Viol_rms 0.0674
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0251
_Distance_constraint_stats_list.Viol_average_violations_only 0.1382
_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 CYS 0.000 0.000 . 0 "[ ]"
1 2 LYS 0.426 0.314 1 0 "[ ]"
1 3 THR 0.017 0.017 1 0 "[ ]"
1 4 GLY 0.256 0.196 1 0 "[ ]"
1 5 ASN 0.212 0.070 1 0 "[ ]"
1 6 GLY 0.314 0.314 1 0 "[ ]"
1 7 LYS 0.197 0.197 1 0 "[ ]"
1 8 ASN 0.000 0.000 . 0 "[ ]"
1 9 TYR 0.000 0.000 . 0 "[ ]"
1 10 ARG 0.000 0.000 . 0 "[ ]"
1 11 GLY 0.259 0.259 1 0 "[ ]"
1 12 THR 0.753 0.333 1 0 "[ ]"
1 13 MET 0.327 0.327 1 0 "[ ]"
1 14 SER 0.327 0.327 1 0 "[ ]"
1 15 LYS 0.000 0.000 . 0 "[ ]"
1 16 THR 0.000 0.000 . 0 "[ ]"
1 17 LYS 0.000 0.000 . 0 "[ ]"
1 18 ASN 0.000 0.000 . 0 "[ ]"
1 19 GLY 0.415 0.230 1 0 "[ ]"
1 20 ILE 0.364 0.163 1 0 "[ ]"
1 21 THR 0.184 0.184 1 0 "[ ]"
1 22 CYS 0.183 0.100 1 0 "[ ]"
1 23 GLN 0.227 0.128 1 0 "[ ]"
1 24 LYS 0.107 0.082 1 0 "[ ]"
1 25 TRP 0.107 0.082 1 0 "[ ]"
1 26 SER 0.000 0.000 . 0 "[ ]"
1 27 SER 0.000 0.000 . 0 "[ ]"
1 28 THR 0.000 0.000 . 0 "[ ]"
1 29 SER 0.000 0.000 . 0 "[ ]"
1 30 PRO 0.146 0.146 1 0 "[ ]"
1 31 HIS 0.423 0.227 1 0 "[ ]"
1 32 ARG 0.262 0.227 1 0 "[ ]"
1 33 PRO 0.000 0.000 . 0 "[ ]"
1 34 ARG 0.131 0.131 1 0 "[ ]"
1 35 PHE 0.131 0.131 1 0 "[ ]"
1 36 SER 0.456 0.230 1 0 "[ ]"
1 37 PRO 0.456 0.230 1 0 "[ ]"
1 38 ALA 0.000 0.000 . 0 "[ ]"
1 39 THR 0.282 0.186 1 0 "[ ]"
1 40 HIS 0.345 0.182 1 0 "[ ]"
1 41 PRO 0.313 0.273 1 0 "[ ]"
1 43 GLU 0.136 0.136 1 0 "[ ]"
1 44 GLY 0.000 0.000 . 0 "[ ]"
1 45 LEU 0.817 0.418 1 0 "[ ]"
1 46 GLU 0.329 0.167 1 0 "[ ]"
1 47 GLU 0.179 0.179 1 0 "[ ]"
1 48 ASN 0.605 0.263 1 0 "[ ]"
1 49 TYR 1.096 0.333 1 0 "[ ]"
1 50 CYS 0.239 0.239 1 0 "[ ]"
1 51 ARG 0.372 0.136 1 0 "[ ]"
1 52 ASN 1.104 0.324 1 0 "[ ]"
1 53 PRO 0.419 0.235 1 0 "[ ]"
1 54 ASP 0.000 0.000 . 0 "[ ]"
1 55 ASN 0.187 0.130 1 0 "[ ]"
1 56 ASP 0.102 0.102 1 0 "[ ]"
1 57 PRO 0.000 0.000 . 0 "[ ]"
1 58 GLN 0.142 0.086 1 0 "[ ]"
1 59 GLY 0.218 0.193 1 0 "[ ]"
1 60 PRO 0.324 0.324 1 0 "[ ]"
1 61 TRP 1.243 0.418 1 0 "[ ]"
1 62 CYS 0.000 0.000 . 0 "[ ]"
1 63 TYR 0.053 0.053 1 0 "[ ]"
1 64 THR 0.153 0.093 1 0 "[ ]"
1 65 THR 0.000 0.000 . 0 "[ ]"
1 66 ASP 0.008 0.008 1 0 "[ ]"
1 67 PRO 0.043 0.043 1 0 "[ ]"
1 69 LYS 0.129 0.085 1 0 "[ ]"
1 70 ARG 0.135 0.093 1 0 "[ ]"
1 71 TYR 0.214 0.129 1 0 "[ ]"
1 72 ASP 0.000 0.000 . 0 "[ ]"
1 73 TYR 0.532 0.332 1 0 "[ ]"
1 74 CYS 0.193 0.186 1 0 "[ ]"
1 75 ASP 0.338 0.259 1 0 "[ ]"
1 76 ILE 0.181 0.181 1 0 "[ ]"
1 77 LEU 0.000 0.000 . 0 "[ ]"
1 78 GLU 0.000 0.000 . 0 "[ ]"
1 79 CYS 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 CYS HA 1 2 LYS H 2.400 . 3.000 2.541 2.541 2.541 . 0 0 "[ ]" 1
2 1 1 CYS HA 1 76 ILE MG 2.100 . 5.200 3.960 3.960 3.960 . 0 0 "[ ]" 1
3 1 1 CYS QB 1 2 LYS H 2.400 . 3.600 3.070 3.070 3.070 . 0 0 "[ ]" 1
4 1 1 CYS QB 1 79 CYS H 4.000 . 7.000 3.904 3.904 3.904 . 0 0 "[ ]" 1
5 1 1 CYS QB 1 79 CYS QB 4.000 . 8.000 4.028 4.028 4.028 . 0 0 "[ ]" 1
6 1 2 LYS CG 1 2 LYS H 4.000 . 6.000 2.261 2.261 2.261 . 0 0 "[ ]" 1
7 1 2 LYS H 1 2 LYS QB 2.400 . 4.100 2.897 2.897 2.897 . 0 0 "[ ]" 1
8 1 2 LYS H 1 76 ILE MG 3.000 . 4.800 4.029 4.029 4.029 . 0 0 "[ ]" 1
9 1 2 LYS HA 1 3 THR H 2.400 . 2.900 2.407 2.407 2.407 . 0 0 "[ ]" 1
10 1 2 LYS HA 1 6 GLY H 4.000 . 5.000 5.314 5.314 5.314 0.314 1 0 "[ ]" 1
11 1 2 LYS HA 1 9 TYR QD 2.400 . 5.700 4.494 4.494 4.494 . 0 0 "[ ]" 1
12 1 2 LYS QB 1 3 THR H 2.000 . 4.400 3.884 3.884 3.884 . 0 0 "[ ]" 1
13 1 2 LYS QB 1 8 ASN H 4.000 . 7.000 6.335 6.335 6.335 . 0 0 "[ ]" 1
14 1 2 LYS HB2 1 5 ASN ND2 3.000 . 4.000 4.070 4.070 4.070 0.070 1 0 "[ ]" 1
15 1 2 LYS HB3 1 5 ASN ND2 3.000 . 4.000 4.043 4.043 4.043 0.043 1 0 "[ ]" 1
16 1 3 THR H 1 3 THR HB 2.000 . 3.600 2.900 2.900 2.900 . 0 0 "[ ]" 1
17 1 3 THR H 1 3 THR MG 4.000 . 4.600 3.682 3.682 3.682 . 0 0 "[ ]" 1
18 1 3 THR HA 1 4 GLY H 2.000 . 2.700 2.717 2.717 2.717 0.017 1 0 "[ ]" 1
19 1 4 GLY H 1 4 GLY HA2 2.000 . 2.700 2.517 2.517 2.517 . 0 0 "[ ]" 1
20 1 4 GLY H 1 4 GLY HA3 2.000 . 2.700 2.896 2.896 2.896 0.196 1 0 "[ ]" 1
21 1 4 GLY HA2 1 5 ASN H 2.000 . 3.300 2.187 2.187 2.187 . 0 0 "[ ]" 1
22 1 4 GLY HA3 1 5 ASN H 2.000 . 3.300 3.342 3.342 3.342 0.042 1 0 "[ ]" 1
23 1 5 ASN HA 1 6 GLY H 3.000 . 3.300 2.379 2.379 2.379 . 0 0 "[ ]" 1
24 1 5 ASN HB2 1 5 ASN QD 3.000 . 3.300 2.749 2.749 2.749 . 0 0 "[ ]" 1
25 1 5 ASN HB3 1 5 ASN QD 3.000 . 3.300 2.437 2.437 2.437 . 0 0 "[ ]" 1
26 1 5 ASN HD21 1 55 ASN HA 4.000 . 7.500 7.439 7.439 7.439 . 0 0 "[ ]" 1
27 1 5 ASN HD22 1 55 ASN HA 4.000 . 7.000 7.057 7.057 7.057 0.057 1 0 "[ ]" 1
28 1 5 ASN ND2 1 52 ASN ND2 4.000 . 8.000 5.515 5.515 5.515 . 0 0 "[ ]" 1
29 1 7 LYS H 1 7 LYS HA 2.400 . 2.700 2.897 2.897 2.897 0.197 1 0 "[ ]" 1
30 1 8 ASN H 1 9 TYR H 4.000 . 5.200 4.388 4.388 4.388 . 0 0 "[ ]" 1
31 1 8 ASN HA 1 9 TYR QD 4.000 . 8.000 3.856 3.856 3.856 . 0 0 "[ ]" 1
32 1 9 TYR CZ 1 76 ILE CD1 4.000 3.000 7.000 6.837 6.837 6.837 . 0 0 "[ ]" 1
33 1 9 TYR CZ 1 76 ILE MG 4.000 . 8.000 6.681 6.681 6.681 . 0 0 "[ ]" 1
34 1 9 TYR H 1 9 TYR HA 3.000 . 3.100 2.862 2.862 2.862 . 0 0 "[ ]" 1
35 1 9 TYR H 1 9 TYR QB 2.400 . 4.400 3.438 3.438 3.438 . 0 0 "[ ]" 1
36 1 9 TYR HA 1 10 ARG H 3.000 . 3.300 2.565 2.565 2.565 . 0 0 "[ ]" 1
37 1 9 TYR QD 1 10 ARG QB 4.000 . 9.000 5.363 5.363 5.363 . 0 0 "[ ]" 1
38 1 9 TYR QD 1 11 GLY H 4.000 . 8.000 5.640 5.640 5.640 . 0 0 "[ ]" 1
39 1 9 TYR QD 1 76 ILE CD1 4.000 3.000 8.000 4.383 4.383 4.383 . 0 0 "[ ]" 1
40 1 9 TYR QD 1 76 ILE MG 4.000 . 8.000 4.117 4.117 4.117 . 0 0 "[ ]" 1
41 1 11 GLY CA 1 75 ASP HA 4.000 . 5.300 5.559 5.559 5.559 0.259 1 0 "[ ]" 1
42 1 11 GLY QA 1 12 THR H 4.000 . 4.200 2.920 2.920 2.920 . 0 0 "[ ]" 1
43 1 12 THR H 1 12 THR HA 3.000 . 3.500 2.933 2.933 2.933 . 0 0 "[ ]" 1
44 1 12 THR H 1 12 THR HG1 4.000 . 6.000 4.218 4.218 4.218 . 0 0 "[ ]" 1
45 1 12 THR H 1 12 THR MG 4.000 . 6.000 2.103 2.103 2.103 . 0 0 "[ ]" 1
46 1 12 THR HA 1 12 THR MG 3.000 . 5.300 3.236 3.236 3.236 . 0 0 "[ ]" 1
47 1 12 THR HA 1 49 TYR CZ 4.000 . 8.000 5.227 5.227 5.227 . 0 0 "[ ]" 1
48 1 12 THR HA 1 49 TYR QD 4.000 . 8.000 4.882 4.882 4.882 . 0 0 "[ ]" 1
49 1 12 THR HA 1 50 CYS H 3.000 . 3.300 3.539 3.539 3.539 0.239 1 0 "[ ]" 1
50 1 12 THR HB 1 49 TYR CZ 3.000 . 4.300 4.633 4.633 4.633 0.333 1 0 "[ ]" 1
51 1 12 THR HB 1 49 TYR QD 4.000 . 8.000 4.742 4.742 4.742 . 0 0 "[ ]" 1
52 1 12 THR HB 1 76 ILE HG12 3.000 . 3.300 3.191 3.191 3.191 . 0 0 "[ ]" 1
53 1 12 THR HB 1 76 ILE HG13 3.000 . 3.300 3.481 3.481 3.481 0.181 1 0 "[ ]" 1
54 1 12 THR MG 1 49 TYR CZ 4.000 . 10.000 2.514 2.514 2.514 . 0 0 "[ ]" 1
55 1 13 MET HA 1 14 SER H 3.000 . 3.100 3.427 3.427 3.427 0.327 1 0 "[ ]" 1
56 1 14 SER H 1 14 SER HA 3.000 . 3.100 2.813 2.813 2.813 . 0 0 "[ ]" 1
57 1 14 SER H 1 15 LYS H 2.400 . 3.400 2.481 2.481 2.481 . 0 0 "[ ]" 1
58 1 14 SER HA 1 15 LYS H 3.000 . 3.900 2.510 2.510 2.510 . 0 0 "[ ]" 1
59 1 14 SER HA 1 49 TYR HA 4.000 . 6.000 3.580 3.580 3.580 . 0 0 "[ ]" 1
60 1 14 SER HA 1 50 CYS H 4.000 . 6.000 5.126 5.126 5.126 . 0 0 "[ ]" 1
61 1 14 SER HB2 1 49 TYR QD 4.000 . 8.000 5.981 5.981 5.981 . 0 0 "[ ]" 1
62 1 14 SER HB3 1 49 TYR QD 4.000 . 8.000 4.368 4.368 4.368 . 0 0 "[ ]" 1
63 1 15 LYS H 1 15 LYS HA 3.000 . 3.100 2.974 2.974 2.974 . 0 0 "[ ]" 1
64 1 15 LYS H 1 15 LYS QG 4.000 . 5.000 2.298 2.298 2.298 . 0 0 "[ ]" 1
65 1 15 LYS H 1 22 CYS QB 4.000 . 7.000 3.440 3.440 3.440 . 0 0 "[ ]" 1
66 1 15 LYS HA 1 16 THR H 2.400 . 2.800 2.289 2.289 2.289 . 0 0 "[ ]" 1
67 1 15 LYS HA 1 16 THR MG 4.000 . 7.500 4.901 4.901 4.901 . 0 0 "[ ]" 1
68 1 15 LYS HA 1 21 THR HA 2.400 . 2.900 2.564 2.564 2.564 . 0 0 "[ ]" 1
69 1 15 LYS HA 1 21 THR MG 3.000 . 5.400 4.269 4.269 4.269 . 0 0 "[ ]" 1
70 1 15 LYS HA 1 22 CYS H 2.400 . 2.800 2.262 2.262 2.262 . 0 0 "[ ]" 1
71 1 16 THR H 1 16 THR HA 3.000 . 3.100 2.882 2.882 2.882 . 0 0 "[ ]" 1
72 1 16 THR H 1 16 THR MG 2.400 . 4.200 3.467 3.467 3.467 . 0 0 "[ ]" 1
73 1 16 THR H 1 20 ILE H 4.000 . 5.000 2.314 2.314 2.314 . 0 0 "[ ]" 1
74 1 16 THR H 1 20 ILE HB 4.000 . 7.000 2.871 2.871 2.871 . 0 0 "[ ]" 1
75 1 16 THR HA 1 17 LYS H 3.000 . 3.300 2.517 2.517 2.517 . 0 0 "[ ]" 1
76 1 16 THR HG1 1 16 THR MG 3.000 . 4.000 2.322 2.322 2.322 . 0 0 "[ ]" 1
77 1 16 THR HG1 1 20 ILE HB 4.000 . 4.000 2.893 2.893 2.893 . 0 0 "[ ]" 1
78 1 17 LYS CD 1 73 TYR CG 4.000 . 8.000 4.992 4.992 4.992 . 0 0 "[ ]" 1
79 1 17 LYS H 1 17 LYS QB 2.400 . 3.700 2.440 2.440 2.440 . 0 0 "[ ]" 1
80 1 17 LYS H 1 17 LYS QG 4.000 . 6.000 4.060 4.060 4.060 . 0 0 "[ ]" 1
81 1 17 LYS H 1 18 ASN H 4.000 . 6.000 3.342 3.342 3.342 . 0 0 "[ ]" 1
82 1 17 LYS HA 1 17 LYS QB 2.000 . 2.700 2.372 2.372 2.372 . 0 0 "[ ]" 1
83 1 17 LYS HA 1 75 ASP H 4.000 . 5.000 3.511 3.511 3.511 . 0 0 "[ ]" 1
84 1 17 LYS HA 1 75 ASP QB 4.000 . 7.000 3.654 3.654 3.654 . 0 0 "[ ]" 1
85 1 17 LYS QB 1 73 TYR CZ 2.400 . 5.700 5.500 5.500 5.500 . 0 0 "[ ]" 1
86 1 18 ASN H 1 18 ASN QB 2.400 . 3.700 2.090 2.090 2.090 . 0 0 "[ ]" 1
87 1 18 ASN H 1 19 GLY H 3.000 . 3.800 2.387 2.387 2.387 . 0 0 "[ ]" 1
88 1 18 ASN HA 1 19 GLY H 3.000 . 3.500 3.490 3.490 3.490 . 0 0 "[ ]" 1
89 1 18 ASN HB2 1 18 ASN HD21 3.000 . 3.900 2.858 2.858 2.858 . 0 0 "[ ]" 1
90 1 18 ASN HB2 1 18 ASN HD22 3.000 . 3.900 3.766 3.766 3.766 . 0 0 "[ ]" 1
91 1 19 GLY H 1 19 GLY HA2 2.000 . 2.600 2.685 2.685 2.685 0.085 1 0 "[ ]" 1
92 1 19 GLY H 1 19 GLY HA3 2.000 . 2.600 2.830 2.830 2.830 0.230 1 0 "[ ]" 1
93 1 19 GLY H 1 20 ILE H 3.000 . 3.800 1.699 1.699 1.699 0.101 1 0 "[ ]" 1
94 1 19 GLY QA 1 20 ILE H 3.000 . 4.100 2.827 2.827 2.827 . 0 0 "[ ]" 1
95 1 20 ILE CD1 1 20 ILE H 4.000 . 8.800 4.294 4.294 4.294 . 0 0 "[ ]" 1
96 1 20 ILE CD1 1 20 ILE HA 2.400 . 4.200 4.007 4.007 4.007 . 0 0 "[ ]" 1
97 1 20 ILE CD1 1 21 THR H 4.000 . 8.000 5.798 5.798 5.798 . 0 0 "[ ]" 1
98 1 20 ILE CD1 1 22 CYS H 4.000 . 8.000 8.100 8.100 8.100 0.100 1 0 "[ ]" 1
99 1 20 ILE H 1 20 ILE HB 2.400 . 2.900 2.167 2.167 2.167 . 0 0 "[ ]" 1
100 1 20 ILE H 1 20 ILE QG 2.000 . 2.800 2.757 2.757 2.757 . 0 0 "[ ]" 1
101 1 20 ILE H 1 72 ASP QB 4.000 . 8.000 5.808 5.808 5.808 . 0 0 "[ ]" 1
102 1 20 ILE HA 1 20 ILE HB 2.000 . 2.800 2.963 2.963 2.963 0.163 1 0 "[ ]" 1
103 1 20 ILE MG 1 21 THR H 3.000 . 5.300 3.103 3.103 3.103 . 0 0 "[ ]" 1
104 1 20 ILE MG 1 23 GLN H 4.000 . 8.000 6.019 6.019 6.019 . 0 0 "[ ]" 1
105 1 21 THR H 1 21 THR HA 1.900 . 2.500 2.684 2.684 2.684 0.184 1 0 "[ ]" 1
106 1 21 THR H 1 21 THR HB 2.400 . 3.100 3.092 3.092 3.092 . 0 0 "[ ]" 1
107 1 21 THR H 1 21 THR MG 2.400 . 4.200 3.474 3.474 3.474 . 0 0 "[ ]" 1
108 1 21 THR MG 1 48 ASN ND2 4.000 . 8.000 5.742 5.742 5.742 . 0 0 "[ ]" 1
109 1 22 CYS HA 1 23 GLN H 3.000 . 3.300 2.915 2.915 2.915 . 0 0 "[ ]" 1
110 1 22 CYS HA 1 64 THR HB 4.000 . 6.000 2.390 2.390 2.390 . 0 0 "[ ]" 1
111 1 22 CYS QB 1 23 GLN H 3.000 . 4.000 1.717 1.717 1.717 0.083 1 0 "[ ]" 1
112 1 23 GLN CG 1 25 TRP H 3.000 . 4.700 3.082 3.082 3.082 . 0 0 "[ ]" 1
113 1 23 GLN H 1 23 GLN HA 3.000 . 3.300 2.988 2.988 2.988 . 0 0 "[ ]" 1
114 1 23 GLN H 1 23 GLN QB 2.400 . 3.700 3.012 3.012 3.012 . 0 0 "[ ]" 1
115 1 23 GLN H 1 23 GLN QG 3.000 . 3.900 1.672 1.672 1.672 0.128 1 0 "[ ]" 1
116 1 23 GLN H 1 64 THR HA 3.000 . 3.400 2.645 2.645 2.645 . 0 0 "[ ]" 1
117 1 23 GLN HA 1 23 GLN QG 3.000 . 3.600 3.316 3.316 3.316 . 0 0 "[ ]" 1
118 1 23 GLN QB 1 23 GLN QE 3.000 . 4.000 1.791 1.791 1.791 0.009 1 0 "[ ]" 1
119 1 23 GLN QB 1 25 TRP HZ3 4.000 . 7.000 4.580 4.580 4.580 . 0 0 "[ ]" 1
120 1 23 GLN HB2 1 23 GLN QE 3.000 . 4.000 3.082 3.082 3.082 . 0 0 "[ ]" 1
121 1 23 GLN HB3 1 23 GLN QE 3.000 . 4.000 1.803 1.803 1.803 . 0 0 "[ ]" 1
122 1 23 GLN QG 1 26 SER QB 4.000 . 8.000 5.612 5.612 5.612 . 0 0 "[ ]" 1
123 1 23 GLN QG 1 31 HIS HD2 4.000 . 7.000 5.986 5.986 5.986 . 0 0 "[ ]" 1
124 1 23 GLN NE2 1 31 HIS H 4.000 . 7.000 7.007 7.007 7.007 0.007 1 0 "[ ]" 1
125 1 23 GLN NE2 1 67 PRO QD 4.000 . 8.000 7.282 7.282 7.282 . 0 0 "[ ]" 1
126 1 24 LYS CD 1 24 LYS H 4.000 . 6.000 3.724 3.724 3.724 . 0 0 "[ ]" 1
127 1 24 LYS CG 1 25 TRP H 3.000 . 3.700 3.782 3.782 3.782 0.082 1 0 "[ ]" 1
128 1 24 LYS H 1 24 LYS HA 3.000 . 3.800 2.991 2.991 2.991 . 0 0 "[ ]" 1
129 1 24 LYS H 1 24 LYS HB2 3.000 . 3.800 3.455 3.455 3.455 . 0 0 "[ ]" 1
130 1 24 LYS H 1 24 LYS HB3 3.000 . 3.800 3.413 3.413 3.413 . 0 0 "[ ]" 1
131 1 24 LYS H 1 25 TRP HE3 4.000 . 5.000 5.025 5.025 5.025 0.025 1 0 "[ ]" 1
132 1 24 LYS QB 1 25 TRP H 2.400 . 3.900 3.697 3.697 3.697 . 0 0 "[ ]" 1
133 1 25 TRP HA 1 25 TRP HD1 4.000 . 6.000 4.905 4.905 4.905 . 0 0 "[ ]" 1
134 1 25 TRP HB2 1 25 TRP HD1 3.000 . 3.400 2.551 2.551 2.551 . 0 0 "[ ]" 1
135 1 25 TRP HB3 1 25 TRP HD1 3.000 . 3.400 3.370 3.370 3.370 . 0 0 "[ ]" 1
136 1 25 TRP HD1 1 45 LEU MD1 4.000 . 7.500 4.281 4.281 4.281 . 0 0 "[ ]" 1
137 1 25 TRP HD1 1 45 LEU MD2 4.000 . 7.500 5.399 5.399 5.399 . 0 0 "[ ]" 1
138 1 25 TRP HE1 1 49 TYR H 4.000 . 5.000 2.495 2.495 2.495 . 0 0 "[ ]" 1
139 1 25 TRP HE1 1 51 ARG QB 4.000 . 7.000 6.382 6.382 6.382 . 0 0 "[ ]" 1
140 1 25 TRP HE3 1 45 LEU CG 4.000 . 8.900 6.153 6.153 6.153 . 0 0 "[ ]" 1
141 1 25 TRP HE3 1 45 LEU MD1 4.000 . 6.500 3.754 3.754 3.754 . 0 0 "[ ]" 1
142 1 25 TRP HE3 1 45 LEU MD2 4.000 . 6.500 5.511 5.511 5.511 . 0 0 "[ ]" 1
143 1 25 TRP HZ2 1 45 LEU CG 4.000 . 8.900 3.901 3.901 3.901 . 0 0 "[ ]" 1
144 1 25 TRP HZ2 1 45 LEU QB 4.000 . 7.000 3.766 3.766 3.766 . 0 0 "[ ]" 1
145 1 25 TRP HZ2 1 62 CYS HA 4.000 . 5.000 4.753 4.753 4.753 . 0 0 "[ ]" 1
146 1 25 TRP HZ3 1 35 PHE QB 4.000 . 7.000 4.564 4.564 4.564 . 0 0 "[ ]" 1
147 1 26 SER H 1 26 SER HB2 3.000 . 3.800 2.179 2.179 2.179 . 0 0 "[ ]" 1
148 1 26 SER H 1 26 SER HB3 3.000 . 3.800 3.094 3.094 3.094 . 0 0 "[ ]" 1
149 1 26 SER H 1 27 SER H 2.400 . 3.300 3.082 3.082 3.082 . 0 0 "[ ]" 1
150 1 26 SER QB 1 29 SER H 4.000 . 6.000 5.389 5.389 5.389 . 0 0 "[ ]" 1
151 1 27 SER H 1 27 SER HA 3.000 . 3.600 2.776 2.776 2.776 . 0 0 "[ ]" 1
152 1 28 THR MG 1 29 SER H 4.000 . 6.500 3.310 3.310 3.310 . 0 0 "[ ]" 1
153 1 28 THR MG 1 29 SER HA 3.000 . 6.500 2.712 2.712 2.712 . 0 0 "[ ]" 1
154 1 28 THR MG 1 29 SER QB 3.000 . 4.800 3.907 3.907 3.907 . 0 0 "[ ]" 1
155 1 28 THR MG 1 30 PRO HA 4.000 . 6.500 5.797 5.797 5.797 . 0 0 "[ ]" 1
156 1 30 PRO CD 1 31 HIS H 4.000 . 7.000 2.804 2.804 2.804 . 0 0 "[ ]" 1
157 1 30 PRO HA 1 31 HIS H 3.000 2.500 3.300 3.446 3.446 3.446 0.146 1 0 "[ ]" 1
158 1 31 HIS H 1 31 HIS HA 2.000 . 3.000 2.785 2.785 2.785 . 0 0 "[ ]" 1
159 1 31 HIS H 1 32 ARG CG 4.000 . 7.000 4.840 4.840 4.840 . 0 0 "[ ]" 1
160 1 31 HIS H 1 32 ARG QD 4.000 . 7.000 4.443 4.443 4.443 . 0 0 "[ ]" 1
161 1 31 HIS H 1 32 ARG HE 3.000 . 3.300 2.848 2.848 2.848 . 0 0 "[ ]" 1
162 1 31 HIS H 1 67 PRO QD 4.000 . 7.000 5.761 5.761 5.761 . 0 0 "[ ]" 1
163 1 31 HIS HA 1 32 ARG H 2.300 . 3.300 2.105 2.105 2.105 . 0 0 "[ ]" 1
164 1 31 HIS QB 1 32 ARG H 4.000 . 7.000 3.778 3.778 3.778 . 0 0 "[ ]" 1
165 1 31 HIS QB 1 67 PRO CD 4.000 . 8.000 3.351 3.351 3.351 . 0 0 "[ ]" 1
166 1 31 HIS HD2 1 32 ARG QB 4.000 . 6.000 4.193 4.193 4.193 . 0 0 "[ ]" 1
167 1 31 HIS HD2 1 63 TYR QB 4.000 . 7.000 3.950 3.950 3.950 . 0 0 "[ ]" 1
168 1 31 HIS HD2 1 64 THR HG1 4.000 . 6.000 4.938 4.938 4.938 . 0 0 "[ ]" 1
169 1 31 HIS HD2 1 65 THR MG 4.000 . 7.500 5.929 5.929 5.929 . 0 0 "[ ]" 1
170 1 31 HIS HD2 1 67 PRO CD 4.000 . 5.300 5.343 5.343 5.343 0.043 1 0 "[ ]" 1
171 1 31 HIS HD2 1 70 ARG QD 4.000 . 7.000 5.564 5.564 5.564 . 0 0 "[ ]" 1
172 1 31 HIS HE1 1 32 ARG CG 4.000 . 8.000 8.227 8.227 8.227 0.227 1 0 "[ ]" 1
173 1 31 HIS HE1 1 67 PRO HA 3.000 . 3.300 2.337 2.337 2.337 . 0 0 "[ ]" 1
174 1 32 ARG H 1 32 ARG HA 2.400 . 2.700 2.734 2.734 2.734 0.034 1 0 "[ ]" 1
175 1 32 ARG H 1 32 ARG QB 2.400 . 3.400 3.069 3.069 3.069 . 0 0 "[ ]" 1
176 1 32 ARG HA 1 33 PRO HD2 2.000 . 2.500 2.323 2.323 2.323 . 0 0 "[ ]" 1
177 1 32 ARG HA 1 33 PRO HD3 2.000 . 2.500 2.258 2.258 2.258 . 0 0 "[ ]" 1
178 1 34 ARG CD 1 34 ARG H 2.400 . 2.900 2.269 2.269 2.269 . 0 0 "[ ]" 1
179 1 34 ARG CG 1 34 ARG H 4.000 . 5.000 2.537 2.537 2.537 . 0 0 "[ ]" 1
180 1 34 ARG CG 1 35 PHE QD 4.000 . 9.000 6.771 6.771 6.771 . 0 0 "[ ]" 1
181 1 34 ARG H 1 35 PHE H 2.400 . 2.700 2.831 2.831 2.831 0.131 1 0 "[ ]" 1
182 1 35 PHE CZ 1 37 PRO CG 4.000 . 8.000 6.762 6.762 6.762 . 0 0 "[ ]" 1
183 1 35 PHE CZ 1 53 PRO CG 4.000 . 9.000 3.451 3.451 3.451 . 0 0 "[ ]" 1
184 1 35 PHE HA 1 36 SER H 3.000 . 4.000 2.172 2.172 2.172 . 0 0 "[ ]" 1
185 1 35 PHE HA 1 40 HIS HD2 4.000 . 6.500 5.819 5.819 5.819 . 0 0 "[ ]" 1
186 1 35 PHE HB2 1 35 PHE QD 3.000 . 4.000 2.299 2.299 2.299 . 0 0 "[ ]" 1
187 1 35 PHE HB3 1 35 PHE QD 3.000 . 4.000 2.626 2.626 2.626 . 0 0 "[ ]" 1
188 1 35 PHE QD 1 40 HIS HE1 4.000 . 8.000 6.388 6.388 6.388 . 0 0 "[ ]" 1
189 1 35 PHE QD 1 43 GLU HA 4.000 . 8.000 5.385 5.385 5.385 . 0 0 "[ ]" 1
190 1 35 PHE QD 1 45 LEU HG 2.400 . 5.000 3.085 3.085 3.085 . 0 0 "[ ]" 1
191 1 35 PHE QD 1 61 TRP HZ2 4.000 . 8.000 3.617 3.617 3.617 . 0 0 "[ ]" 1
192 1 35 PHE QE 1 61 TRP HZ2 4.000 . 8.000 2.784 2.784 2.784 . 0 0 "[ ]" 1
193 1 35 PHE HZ 1 40 HIS QB 4.000 . 6.000 4.345 4.345 4.345 . 0 0 "[ ]" 1
194 1 35 PHE HZ 1 49 TYR QB 4.000 . 8.000 7.525 7.525 7.525 . 0 0 "[ ]" 1
195 1 36 SER H 1 36 SER HA 3.000 . 3.800 2.658 2.658 2.658 . 0 0 "[ ]" 1
196 1 36 SER H 1 37 PRO CG 4.000 . 7.000 3.375 3.375 3.375 . 0 0 "[ ]" 1
197 1 36 SER HA 1 37 PRO HD2 3.000 . 3.700 3.545 3.545 3.545 . 0 0 "[ ]" 1
198 1 36 SER HA 1 37 PRO HD3 3.000 . 3.700 3.769 3.769 3.769 0.069 1 0 "[ ]" 1
199 1 36 SER HA 1 37 PRO HG2 3.000 . 5.500 5.657 5.657 5.657 0.157 1 0 "[ ]" 1
200 1 36 SER HA 1 37 PRO HG3 3.000 . 5.500 5.730 5.730 5.730 0.230 1 0 "[ ]" 1
201 1 36 SER HA 1 45 LEU QB 4.000 . 4.400 3.963 3.963 3.963 . 0 0 "[ ]" 1
202 1 37 PRO CD 1 45 LEU CG 4.000 . 8.500 7.626 7.626 7.626 . 0 0 "[ ]" 1
203 1 37 PRO HA 1 38 ALA H 3.000 . 3.600 2.297 2.297 2.297 . 0 0 "[ ]" 1
204 1 38 ALA H 1 38 ALA HA 2.500 . 3.000 2.957 2.957 2.957 . 0 0 "[ ]" 1
205 1 38 ALA H 1 38 ALA MB 2.000 . 2.900 2.286 2.286 2.286 . 0 0 "[ ]" 1
206 1 38 ALA MB 1 39 THR H 3.000 . 3.700 3.125 3.125 3.125 . 0 0 "[ ]" 1
207 1 39 THR H 1 39 THR HA 2.400 . 2.700 2.886 2.886 2.886 0.186 1 0 "[ ]" 1
208 1 39 THR H 1 39 THR MG 3.000 . 3.700 2.240 2.240 2.240 . 0 0 "[ ]" 1
209 1 39 THR H 1 40 HIS H 2.400 . 2.700 2.797 2.797 2.797 0.097 1 0 "[ ]" 1
210 1 39 THR MG 1 40 HIS HE1 4.000 . 5.500 2.307 2.307 2.307 . 0 0 "[ ]" 1
211 1 40 HIS H 1 40 HIS HA 3.000 . 3.300 2.966 2.966 2.966 . 0 0 "[ ]" 1
212 1 40 HIS H 1 41 PRO HD2 4.000 . 5.000 4.862 4.862 4.862 . 0 0 "[ ]" 1
213 1 40 HIS H 1 41 PRO HD3 4.000 . 5.000 5.041 5.041 5.041 0.041 1 0 "[ ]" 1
214 1 40 HIS HA 1 40 HIS HD2 3.000 . 4.000 4.182 4.182 4.182 0.182 1 0 "[ ]" 1
215 1 40 HIS HA 1 41 PRO HD2 2.400 . 2.800 2.427 2.427 2.427 . 0 0 "[ ]" 1
216 1 40 HIS HA 1 41 PRO HD3 2.400 . 2.800 2.315 2.315 2.315 . 0 0 "[ ]" 1
217 1 40 HIS HB2 1 40 HIS HD2 3.000 . 3.500 3.525 3.525 3.525 0.025 1 0 "[ ]" 1
218 1 40 HIS HB3 1 40 HIS HD2 3.000 . 3.500 2.756 2.756 2.756 . 0 0 "[ ]" 1
219 1 41 PRO CD 1 52 ASN HB3 4.000 . 6.000 6.273 6.273 6.273 0.273 1 0 "[ ]" 1
220 1 43 GLU H 1 51 ARG CG 4.000 . 6.000 5.929 5.929 5.929 . 0 0 "[ ]" 1
221 1 43 GLU HA 1 44 GLY H 2.400 . 2.700 2.659 2.659 2.659 . 0 0 "[ ]" 1
222 1 43 GLU HA 1 45 LEU QB 4.000 . 7.000 3.784 3.784 3.784 . 0 0 "[ ]" 1
223 1 43 GLU HA 1 51 ARG CG 4.000 . 6.000 6.136 6.136 6.136 0.136 1 0 "[ ]" 1
224 1 44 GLY H 1 45 LEU CG 4.000 . 7.100 5.011 5.011 5.011 . 0 0 "[ ]" 1
225 1 44 GLY H 1 45 LEU H 3.000 . 3.300 2.908 2.908 2.908 . 0 0 "[ ]" 1
226 1 44 GLY HA2 1 45 LEU H 3.000 . 4.000 3.009 3.009 3.009 . 0 0 "[ ]" 1
227 1 44 GLY HA3 1 45 LEU H 3.000 . 4.000 3.456 3.456 3.456 . 0 0 "[ ]" 1
228 1 45 LEU CD1 1 53 PRO HD2 4.000 . 5.800 5.188 5.188 5.188 . 0 0 "[ ]" 1
229 1 45 LEU CD1 1 53 PRO HD3 4.000 . 5.800 5.827 5.827 5.827 0.027 1 0 "[ ]" 1
230 1 45 LEU CD2 1 53 PRO HD2 4.000 . 5.800 3.966 3.966 3.966 . 0 0 "[ ]" 1
231 1 45 LEU CD2 1 53 PRO HD3 4.000 . 5.800 3.937 3.937 3.937 . 0 0 "[ ]" 1
232 1 45 LEU CG 1 51 ARG CG 4.000 . 7.300 6.068 6.068 6.068 . 0 0 "[ ]" 1
233 1 45 LEU CG 1 51 ARG QB 4.000 . 9.000 4.286 4.286 4.286 . 0 0 "[ ]" 1
234 1 45 LEU H 1 45 LEU HA 2.400 . 2.700 2.872 2.872 2.872 0.172 1 0 "[ ]" 1
235 1 45 LEU H 1 45 LEU HG 2.400 . 2.900 3.099 3.099 3.099 0.199 1 0 "[ ]" 1
236 1 45 LEU HA 1 45 LEU MD1 3.000 . 3.600 3.156 3.156 3.156 . 0 0 "[ ]" 1
237 1 45 LEU HA 1 45 LEU MD2 3.000 . 3.600 1.992 1.992 1.992 . 0 0 "[ ]" 1
238 1 45 LEU HA 1 46 GLU H 2.400 . 3.000 2.459 2.459 2.459 . 0 0 "[ ]" 1
239 1 45 LEU QB 1 45 LEU QD 2.000 . 2.700 1.935 1.935 1.935 . 0 0 "[ ]" 1
240 1 45 LEU HG 1 61 TRP HE1 4.000 . 6.000 5.369 5.369 5.369 . 0 0 "[ ]" 1
241 1 45 LEU HG 1 61 TRP HZ2 2.400 . 3.000 3.418 3.418 3.418 0.418 1 0 "[ ]" 1
242 1 46 GLU H 1 46 GLU HA 2.000 . 2.700 2.867 2.867 2.867 0.167 1 0 "[ ]" 1
243 1 46 GLU H 1 46 GLU QG 4.000 . 6.000 3.331 3.331 3.331 . 0 0 "[ ]" 1
244 1 46 GLU HA 1 47 GLU H 2.400 . 2.800 2.107 2.107 2.107 . 0 0 "[ ]" 1
245 1 46 GLU QB 1 49 TYR CZ 4.000 . 6.000 4.006 4.006 4.006 . 0 0 "[ ]" 1
246 1 46 GLU QB 1 49 TYR QD 3.000 . 4.500 3.611 3.611 3.611 . 0 0 "[ ]" 1
247 1 46 GLU HG2 1 48 ASN H 3.000 . 3.300 3.334 3.334 3.334 0.034 1 0 "[ ]" 1
248 1 46 GLU HG3 1 48 ASN H 3.000 . 3.300 3.429 3.429 3.429 0.129 1 0 "[ ]" 1
249 1 47 GLU H 1 47 GLU HA 2.400 . 2.700 2.336 2.336 2.336 . 0 0 "[ ]" 1
250 1 47 GLU H 1 47 GLU QG 2.400 . 3.700 2.749 2.749 2.749 . 0 0 "[ ]" 1
251 1 47 GLU HA 1 48 ASN H 3.000 . 3.300 3.479 3.479 3.479 0.179 1 0 "[ ]" 1
252 1 47 GLU QB 1 48 ASN H 2.400 . 3.900 2.008 2.008 2.008 . 0 0 "[ ]" 1
253 1 47 GLU QB 1 49 TYR CZ 4.000 . 7.400 6.665 6.665 6.665 . 0 0 "[ ]" 1
254 1 47 GLU QB 1 49 TYR H 4.000 . 7.000 4.959 4.959 4.959 . 0 0 "[ ]" 1
255 1 48 ASN H 1 49 TYR H 3.000 . 3.300 3.563 3.563 3.563 0.263 1 0 "[ ]" 1
256 1 49 TYR H 1 49 TYR HA 2.000 . 2.700 2.941 2.941 2.941 0.241 1 0 "[ ]" 1
257 1 49 TYR H 1 49 TYR HB2 2.400 . 3.000 2.283 2.283 2.283 . 0 0 "[ ]" 1
258 1 49 TYR H 1 49 TYR HB3 2.400 . 3.000 3.260 3.260 3.260 0.260 1 0 "[ ]" 1
259 1 49 TYR HA 1 49 TYR QD 2.400 . 4.800 2.329 2.329 2.329 . 0 0 "[ ]" 1
260 1 49 TYR HA 1 50 CYS H 2.400 . 2.900 2.426 2.426 2.426 . 0 0 "[ ]" 1
261 1 49 TYR QB 1 50 CYS H 4.000 . 5.500 2.282 2.282 2.282 . 0 0 "[ ]" 1
262 1 49 TYR QB 1 61 TRP HE1 4.000 . 7.000 6.426 6.426 6.426 . 0 0 "[ ]" 1
263 1 49 TYR HB2 1 49 TYR QD 3.000 . 3.200 2.652 2.652 2.652 . 0 0 "[ ]" 1
264 1 49 TYR HB3 1 49 TYR QD 3.000 . 3.200 2.325 2.325 2.325 . 0 0 "[ ]" 1
265 1 49 TYR QD 1 50 CYS H 4.000 . 7.500 2.768 2.768 2.768 . 0 0 "[ ]" 1
266 1 50 CYS H 1 50 CYS HA 2.000 . 3.000 2.964 2.964 2.964 . 0 0 "[ ]" 1
267 1 50 CYS HA 1 51 ARG H 2.400 . 2.700 2.026 2.026 2.026 . 0 0 "[ ]" 1
268 1 51 ARG CD 1 52 ASN ND2 4.000 . 9.000 7.481 7.481 7.481 . 0 0 "[ ]" 1
269 1 51 ARG CD 1 76 ILE MG 4.000 . 8.500 7.176 7.176 7.176 . 0 0 "[ ]" 1
270 1 51 ARG H 1 61 TRP H 4.000 . 4.000 4.121 4.121 4.121 0.121 1 0 "[ ]" 1
271 1 51 ARG HA 1 52 ASN H 3.000 . 3.600 2.981 2.981 2.981 . 0 0 "[ ]" 1
272 1 51 ARG QB 1 52 ASN H 2.400 . 2.700 1.685 1.685 1.685 0.115 1 0 "[ ]" 1
273 1 52 ASN HA 1 53 PRO HD2 2.400 . 2.800 2.957 2.957 2.957 0.157 1 0 "[ ]" 1
274 1 52 ASN HA 1 53 PRO HD3 2.400 . 2.800 3.035 3.035 3.035 0.235 1 0 "[ ]" 1
275 1 52 ASN HA 1 60 PRO HA 3.000 . 3.300 3.624 3.624 3.624 0.324 1 0 "[ ]" 1
276 1 52 ASN HA 1 61 TRP HD1 2.400 . 2.700 2.341 2.341 2.341 . 0 0 "[ ]" 1
277 1 52 ASN HA 1 61 TRP HE1 4.000 . 6.000 2.402 2.402 2.402 . 0 0 "[ ]" 1
278 1 52 ASN QB 1 54 ASP QB 4.000 . 8.000 5.390 5.390 5.390 . 0 0 "[ ]" 1
279 1 52 ASN ND2 1 55 ASN HA 4.000 . 6.000 5.506 5.506 5.506 . 0 0 "[ ]" 1
280 1 52 ASN ND2 1 56 ASP H 4.000 . 5.000 3.282 3.282 3.282 . 0 0 "[ ]" 1
281 1 53 PRO CD 1 61 TRP HE1 3.000 . 5.000 2.444 2.444 2.444 . 0 0 "[ ]" 1
282 1 53 PRO CD 1 61 TRP HZ2 3.000 . 4.300 3.644 3.644 3.644 . 0 0 "[ ]" 1
283 1 53 PRO HA 1 54 ASP H 3.000 . 3.300 3.290 3.290 3.290 . 0 0 "[ ]" 1
284 1 54 ASP H 1 55 ASN H 2.400 . 3.600 2.990 2.990 2.990 . 0 0 "[ ]" 1
285 1 54 ASP H 1 56 ASP H 4.000 . 6.000 4.370 4.370 4.370 . 0 0 "[ ]" 1
286 1 54 ASP H 1 61 TRP HE1 4.000 . 6.000 3.241 3.241 3.241 . 0 0 "[ ]" 1
287 1 54 ASP H 1 61 TRP HZ2 4.000 . 5.000 4.861 4.861 4.861 . 0 0 "[ ]" 1
288 1 54 ASP HA 1 55 ASN H 3.000 . 4.000 3.495 3.495 3.495 . 0 0 "[ ]" 1
289 1 55 ASN H 1 55 ASN HA 2.400 . 2.700 2.830 2.830 2.830 0.130 1 0 "[ ]" 1
290 1 55 ASN H 1 55 ASN QB 3.000 . 4.300 2.970 2.970 2.970 . 0 0 "[ ]" 1
291 1 55 ASN H 1 56 ASP H 3.000 . 3.900 2.851 2.851 2.851 . 0 0 "[ ]" 1
292 1 55 ASN HA 1 56 ASP H 3.000 . 3.100 2.373 2.373 2.373 . 0 0 "[ ]" 1
293 1 56 ASP H 1 56 ASP HA 3.000 . 3.100 2.959 2.959 2.959 . 0 0 "[ ]" 1
294 1 56 ASP H 1 56 ASP HB2 3.000 2.800 4.000 2.698 2.698 2.698 0.102 1 0 "[ ]" 1
295 1 56 ASP H 1 56 ASP HB3 3.000 2.800 4.000 3.666 3.666 3.666 . 0 0 "[ ]" 1
296 1 57 PRO CD 1 58 GLN H 2.400 . 4.700 2.877 2.877 2.877 . 0 0 "[ ]" 1
297 1 57 PRO HA 1 58 GLN H 3.000 . 4.000 3.488 3.488 3.488 . 0 0 "[ ]" 1
298 1 57 PRO QB 1 58 GLN H 4.000 . 4.600 2.977 2.977 2.977 . 0 0 "[ ]" 1
299 1 58 GLN CG 1 61 TRP H 4.000 . 7.000 7.031 7.031 7.031 0.031 1 0 "[ ]" 1
300 1 58 GLN H 1 58 GLN HA 2.400 . 2.700 2.786 2.786 2.786 0.086 1 0 "[ ]" 1
301 1 58 GLN H 1 58 GLN QB 3.000 . 4.400 2.788 2.788 2.788 . 0 0 "[ ]" 1
302 1 58 GLN H 1 58 GLN QG 3.000 . 3.800 2.077 2.077 2.077 . 0 0 "[ ]" 1
303 1 58 GLN H 1 59 GLY H 2.400 . 2.700 2.725 2.725 2.725 0.025 1 0 "[ ]" 1
304 1 58 GLN HA 1 59 GLY H 3.000 . 4.000 3.494 3.494 3.494 . 0 0 "[ ]" 1
305 1 59 GLY CA 1 73 TYR CG 3.000 . 3.700 3.893 3.893 3.893 0.193 1 0 "[ ]" 1
306 1 59 GLY QA 1 60 PRO QD 3.000 . 3.700 2.017 2.017 2.017 . 0 0 "[ ]" 1
307 1 60 PRO CD 1 76 ILE CD1 4.000 . 6.600 5.005 5.005 5.005 . 0 0 "[ ]" 1
308 1 60 PRO HA 1 61 TRP H 2.400 . 2.400 2.102 2.102 2.102 . 0 0 "[ ]" 1
309 1 60 PRO HA 1 61 TRP HD1 3.000 . 4.100 3.072 3.072 3.072 . 0 0 "[ ]" 1
310 1 60 PRO QB 1 76 ILE CD1 4.000 . 6.400 3.779 3.779 3.779 . 0 0 "[ ]" 1
311 1 61 TRP H 1 61 TRP HD1 3.000 . 3.300 1.646 1.646 1.646 0.154 1 0 "[ ]" 1
312 1 61 TRP HA 1 62 CYS H 2.400 . 3.400 2.314 2.314 2.314 . 0 0 "[ ]" 1
313 1 61 TRP HA 1 74 CYS H 3.000 . 4.200 4.386 4.386 4.386 0.186 1 0 "[ ]" 1
314 1 61 TRP HB2 1 61 TRP HE3 3.000 . 3.900 2.274 2.274 2.274 . 0 0 "[ ]" 1
315 1 61 TRP HD1 1 62 CYS QB 4.000 . 6.000 5.661 5.661 5.661 . 0 0 "[ ]" 1
316 1 61 TRP HD1 1 73 TYR CZ 4.000 . 6.800 7.132 7.132 7.132 0.332 1 0 "[ ]" 1
317 1 61 TRP HE3 1 62 CYS H 3.000 . 3.400 2.642 2.642 2.642 . 0 0 "[ ]" 1
318 1 61 TRP HE3 1 71 TYR HA 4.000 . 6.000 5.564 5.564 5.564 . 0 0 "[ ]" 1
319 1 61 TRP HE3 1 72 ASP H 4.000 . 6.000 4.535 4.535 4.535 . 0 0 "[ ]" 1
320 1 62 CYS H 1 72 ASP H 3.000 . 3.700 2.917 2.917 2.917 . 0 0 "[ ]" 1
321 1 62 CYS HA 1 63 TYR H 2.400 . 2.700 2.187 2.187 2.187 . 0 0 "[ ]" 1
322 1 62 CYS QB 1 63 TYR H 4.000 . 4.100 3.672 3.672 3.672 . 0 0 "[ ]" 1
323 1 63 TYR H 1 63 TYR HA 3.000 . 4.000 2.909 2.909 2.909 . 0 0 "[ ]" 1
324 1 63 TYR H 1 63 TYR QB 3.000 . 3.800 2.270 2.270 2.270 . 0 0 "[ ]" 1
325 1 63 TYR HA 1 64 THR H 2.400 . 2.700 2.753 2.753 2.753 0.053 1 0 "[ ]" 1
326 1 63 TYR HA 1 64 THR MG 4.000 . 5.200 2.944 2.944 2.944 . 0 0 "[ ]" 1
327 1 63 TYR HA 1 71 TYR HB2 2.400 . 3.000 2.466 2.466 2.466 . 0 0 "[ ]" 1
328 1 63 TYR HA 1 71 TYR HB3 2.400 . 2.800 2.592 2.592 2.592 . 0 0 "[ ]" 1
329 1 63 TYR QB 1 64 THR H 3.000 . 4.800 1.974 1.974 1.974 . 0 0 "[ ]" 1
330 1 64 THR H 1 64 THR HG1 3.000 . 4.000 2.833 2.833 2.833 . 0 0 "[ ]" 1
331 1 64 THR H 1 70 ARG QG 4.000 . 6.000 4.559 4.559 4.559 . 0 0 "[ ]" 1
332 1 64 THR HA 1 64 THR HB 2.400 . 2.700 2.310 2.310 2.310 . 0 0 "[ ]" 1
333 1 64 THR HA 1 64 THR MG 3.000 . 5.200 2.869 2.869 2.869 . 0 0 "[ ]" 1
334 1 64 THR HA 1 65 THR H 2.400 . 3.400 2.305 2.305 2.305 . 0 0 "[ ]" 1
335 1 64 THR HG1 1 66 ASP H 2.400 . 2.600 1.940 1.940 1.940 . 0 0 "[ ]" 1
336 1 64 THR HG1 1 66 ASP HB3 4.000 . 4.200 4.208 4.208 4.208 0.008 1 0 "[ ]" 1
337 1 64 THR HG1 1 70 ARG H 4.000 . 4.300 4.393 4.393 4.393 0.093 1 0 "[ ]" 1
338 1 64 THR HG1 1 70 ARG QB 4.000 . 5.000 4.298 4.298 4.298 . 0 0 "[ ]" 1
339 1 65 THR H 1 65 THR MG 2.400 . 4.200 2.387 2.387 2.387 . 0 0 "[ ]" 1
340 1 65 THR H 1 66 ASP H 4.000 . 5.000 3.216 3.216 3.216 . 0 0 "[ ]" 1
341 1 65 THR HA 1 65 THR HB 3.000 . 4.000 2.637 2.637 2.637 . 0 0 "[ ]" 1
342 1 65 THR HA 1 65 THR MG 3.000 . 3.300 2.241 2.241 2.241 . 0 0 "[ ]" 1
343 1 66 ASP H 1 66 ASP HA 3.000 . 3.200 2.906 2.906 2.906 . 0 0 "[ ]" 1
344 1 66 ASP H 1 66 ASP HB2 3.000 . 3.700 2.682 2.682 2.682 . 0 0 "[ ]" 1
345 1 66 ASP H 1 66 ASP QB 2.400 . 2.700 2.598 2.598 2.598 . 0 0 "[ ]" 1
346 1 66 ASP H 1 66 ASP HB3 3.000 . 3.700 3.481 3.481 3.481 . 0 0 "[ ]" 1
347 1 66 ASP H 1 69 LYS H 4.000 . 7.000 4.798 4.798 4.798 . 0 0 "[ ]" 1
348 1 66 ASP HA 1 67 PRO QD 2.400 . 2.500 2.021 2.021 2.021 . 0 0 "[ ]" 1
349 1 66 ASP QB 1 67 PRO QD 3.000 . 5.300 2.596 2.596 2.596 . 0 0 "[ ]" 1
350 1 69 LYS H 1 69 LYS HA 3.000 . 3.300 2.996 2.996 2.996 . 0 0 "[ ]" 1
351 1 69 LYS H 1 69 LYS HB2 3.000 . 3.700 3.702 3.702 3.702 0.002 1 0 "[ ]" 1
352 1 69 LYS H 1 69 LYS HB3 3.000 . 3.700 3.197 3.197 3.197 . 0 0 "[ ]" 1
353 1 69 LYS H 1 70 ARG H 2.400 . 2.900 2.942 2.942 2.942 0.042 1 0 "[ ]" 1
354 1 69 LYS H 1 70 ARG QG 4.000 . 6.000 4.931 4.931 4.931 . 0 0 "[ ]" 1
355 1 69 LYS NZ 1 71 TYR H 4.000 . 6.300 6.385 6.385 6.385 0.085 1 0 "[ ]" 1
356 1 70 ARG H 1 70 ARG QB 2.400 . 3.400 2.387 2.387 2.387 . 0 0 "[ ]" 1
357 1 70 ARG HA 1 70 ARG HB2 3.000 . 3.400 2.371 2.371 2.371 . 0 0 "[ ]" 1
358 1 70 ARG HA 1 70 ARG HB3 3.000 . 3.400 2.544 2.544 2.544 . 0 0 "[ ]" 1
359 1 70 ARG QG 1 72 ASP H 3.000 . 5.300 4.919 4.919 4.919 . 0 0 "[ ]" 1
360 1 71 TYR CG 1 72 ASP HA 4.000 . 8.000 3.722 3.722 3.722 . 0 0 "[ ]" 1
361 1 71 TYR CZ 1 72 ASP H 4.000 . 8.000 5.043 5.043 5.043 . 0 0 "[ ]" 1
362 1 71 TYR CZ 1 73 TYR CZ 3.000 . 7.300 7.070 7.070 7.070 . 0 0 "[ ]" 1
363 1 71 TYR H 1 71 TYR HA 2.000 . 2.700 2.829 2.829 2.829 0.129 1 0 "[ ]" 1
364 1 71 TYR H 1 71 TYR QD 4.000 . 7.000 2.146 2.146 2.146 . 0 0 "[ ]" 1
365 1 71 TYR HA 1 72 ASP H 2.400 . 2.800 2.332 2.332 2.332 . 0 0 "[ ]" 1
366 1 71 TYR HB2 1 72 ASP H 3.000 . 3.700 1.983 1.983 1.983 . 0 0 "[ ]" 1
367 1 71 TYR HB3 1 72 ASP H 3.000 . 3.700 3.432 3.432 3.432 . 0 0 "[ ]" 1
368 1 72 ASP H 1 72 ASP HA 3.000 . 3.300 2.672 2.672 2.672 . 0 0 "[ ]" 1
369 1 72 ASP H 1 72 ASP QB 3.000 . 3.700 3.152 3.152 3.152 . 0 0 "[ ]" 1
370 1 72 ASP HA 1 73 TYR H 2.400 . 2.900 2.777 2.777 2.777 . 0 0 "[ ]" 1
371 1 73 TYR CG 1 74 CYS H 4.000 . 8.000 3.748 3.748 3.748 . 0 0 "[ ]" 1
372 1 73 TYR CG 1 75 ASP HA 4.000 . 8.000 7.444 7.444 7.444 . 0 0 "[ ]" 1
373 1 73 TYR H 1 73 TYR QB 3.000 . 3.400 2.651 2.651 2.651 . 0 0 "[ ]" 1
374 1 73 TYR H 1 73 TYR QD 3.000 . 4.700 2.691 2.691 2.691 . 0 0 "[ ]" 1
375 1 73 TYR HA 1 74 CYS H 3.000 . 3.600 2.723 2.723 2.723 . 0 0 "[ ]" 1
376 1 73 TYR QB 1 74 CYS H 4.000 . 4.800 1.793 1.793 1.793 0.007 1 0 "[ ]" 1
377 1 73 TYR QB 1 76 ILE CD1 4.000 . 8.500 6.305 6.305 6.305 . 0 0 "[ ]" 1
378 1 74 CYS HA 1 75 ASP H 3.000 . 3.300 2.268 2.268 2.268 . 0 0 "[ ]" 1
379 1 74 CYS HA 1 75 ASP QB 4.000 . 7.000 4.107 4.107 4.107 . 0 0 "[ ]" 1
380 1 74 CYS QB 1 76 ILE CD1 4.000 . 8.500 3.243 3.243 3.243 . 0 0 "[ ]" 1
381 1 75 ASP H 1 75 ASP HA 2.000 . 2.800 2.879 2.879 2.879 0.079 1 0 "[ ]" 1
382 1 75 ASP H 1 75 ASP HB2 3.000 . 3.100 2.825 2.825 2.825 . 0 0 "[ ]" 1
383 1 75 ASP H 1 75 ASP HB3 3.000 . 3.100 2.387 2.387 2.387 . 0 0 "[ ]" 1
384 1 75 ASP H 1 76 ILE CD1 4.000 . 6.500 6.283 6.283 6.283 . 0 0 "[ ]" 1
385 1 75 ASP HA 1 76 ILE H 2.400 . 2.900 2.618 2.618 2.618 . 0 0 "[ ]" 1
386 1 75 ASP QB 1 76 ILE CD1 4.000 . 9.000 7.123 7.123 7.123 . 0 0 "[ ]" 1
387 1 76 ILE CD1 1 79 CYS QB 4.000 . 9.000 8.157 8.157 8.157 . 0 0 "[ ]" 1
388 1 76 ILE H 1 76 ILE HA 3.000 . 3.300 2.917 2.917 2.917 . 0 0 "[ ]" 1
389 1 76 ILE H 1 76 ILE HB 3.000 . 3.300 2.127 2.127 2.127 . 0 0 "[ ]" 1
390 1 76 ILE H 1 76 ILE MG 4.000 . 4.200 3.577 3.577 3.577 . 0 0 "[ ]" 1
391 1 76 ILE H 1 77 LEU CD2 4.000 . 7.000 6.829 6.829 6.829 . 0 0 "[ ]" 1
392 1 76 ILE HA 1 76 ILE MD 4.000 . 4.300 3.764 3.764 3.764 . 0 0 "[ ]" 1
393 1 76 ILE HA 1 76 ILE HG12 3.000 . 3.300 2.535 2.535 2.535 . 0 0 "[ ]" 1
394 1 76 ILE HA 1 76 ILE HG13 3.000 . 3.300 2.530 2.530 2.530 . 0 0 "[ ]" 1
395 1 76 ILE HA 1 76 ILE MG 2.400 . 3.300 2.652 2.652 2.652 . 0 0 "[ ]" 1
396 1 76 ILE HA 1 77 LEU H 2.000 . 2.400 2.205 2.205 2.205 . 0 0 "[ ]" 1
397 1 76 ILE MG 1 77 LEU H 3.000 . 5.300 2.424 2.424 2.424 . 0 0 "[ ]" 1
398 1 77 LEU H 1 77 LEU MD1 4.000 . 7.000 4.085 4.085 4.085 . 0 0 "[ ]" 1
399 1 77 LEU H 1 77 LEU MD2 4.000 . 7.000 1.974 1.974 1.974 . 0 0 "[ ]" 1
400 1 77 LEU HA 1 78 GLU H 2.400 . 2.700 2.265 2.265 2.265 . 0 0 "[ ]" 1
401 1 77 LEU QB 1 78 GLU H 4.000 . 7.000 2.936 2.936 2.936 . 0 0 "[ ]" 1
402 1 77 LEU QD 1 78 GLU H 4.000 . 7.000 2.496 2.496 2.496 . 0 0 "[ ]" 1
403 1 78 GLU H 1 78 GLU HA 3.000 . 4.300 2.823 2.823 2.823 . 0 0 "[ ]" 1
404 1 78 GLU H 1 78 GLU QB 2.400 . 3.800 2.075 2.075 2.075 . 0 0 "[ ]" 1
405 1 78 GLU HA 1 79 CYS H 2.400 . 3.300 2.722 2.722 2.722 . 0 0 "[ ]" 1
406 1 78 GLU HB2 1 79 CYS H 3.000 . 3.800 3.630 3.630 3.630 . 0 0 "[ ]" 1
407 1 78 GLU HB3 1 79 CYS H 3.000 . 3.800 2.356 2.356 2.356 . 0 0 "[ ]" 1
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