NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_dress | stage | program | type | subtype | subsubtype |
|
|
376332 |
1fjk   |
4907 | cing | dress | 4-filtered-FRED | Wattos | check | violation | distance |
data_1fjk
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 456
_Distance_constraint_stats_list.Viol_count 95
_Distance_constraint_stats_list.Viol_total 9.345
_Distance_constraint_stats_list.Viol_max 0.383
_Distance_constraint_stats_list.Viol_rms 0.0539
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0205
_Distance_constraint_stats_list.Viol_average_violations_only 0.0984
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 MET 0.948 0.383 1 0 "[ ]"
1 2 ASP 0.337 0.227 1 0 "[ ]"
1 3 LYS 0.151 0.114 1 0 "[ ]"
1 4 VAL 0.025 0.025 1 0 "[ ]"
1 5 GLN 0.159 0.086 1 0 "[ ]"
1 6 TYR 0.130 0.130 1 0 "[ ]"
1 7 LEU 0.159 0.114 1 0 "[ ]"
1 8 THR 0.207 0.083 1 0 "[ ]"
1 9 ARG 0.273 0.209 1 0 "[ ]"
1 10 SER 0.164 0.127 1 0 "[ ]"
1 11 ALA 0.154 0.103 1 0 "[ ]"
1 12 ILE 0.369 0.204 1 0 "[ ]"
1 13 ARG 0.391 0.213 1 0 "[ ]"
1 14 ARG 0.213 0.142 1 0 "[ ]"
1 15 ALA 0.151 0.151 1 0 "[ ]"
1 16 SER 0.605 0.193 1 0 "[ ]"
1 17 THR 0.528 0.187 1 0 "[ ]"
1 18 ILE 0.206 0.167 1 0 "[ ]"
1 19 GLU 0.446 0.202 1 0 "[ ]"
1 20 MET 0.000 0.000 . 0 "[ ]"
1 21 PRO 0.154 0.154 1 0 "[ ]"
1 22 GLN 0.230 0.209 1 0 "[ ]"
1 23 GLN 0.334 0.207 1 0 "[ ]"
1 24 ALA 0.013 0.013 1 0 "[ ]"
1 25 ARG 0.274 0.208 1 0 "[ ]"
1 26 GLN 0.280 0.209 1 0 "[ ]"
1 27 ASN 0.237 0.207 1 0 "[ ]"
1 28 LEU 0.229 0.208 1 0 "[ ]"
1 29 GLN 0.239 0.207 1 0 "[ ]"
1 30 ASN 0.250 0.205 1 0 "[ ]"
1 31 LEU 0.255 0.207 1 0 "[ ]"
1 32 PHE 0.081 0.077 1 0 "[ ]"
1 33 ILE 0.003 0.003 1 0 "[ ]"
1 34 ASN 0.165 0.056 1 0 "[ ]"
1 35 PHE 0.153 0.065 1 0 "[ ]"
1 36 CYS 0.049 0.040 1 0 "[ ]"
1 37 LEU 0.059 0.056 1 0 "[ ]"
1 38 ILE 0.141 0.065 1 0 "[ ]"
1 39 LEU 0.313 0.200 1 0 "[ ]"
1 40 ILE 0.402 0.202 1 0 "[ ]"
1 41 PHE 0.122 0.114 1 0 "[ ]"
1 42 LEU 0.057 0.043 1 0 "[ ]"
1 43 LEU 0.192 0.135 1 0 "[ ]"
1 44 LEU 0.059 0.059 1 0 "[ ]"
1 45 ILE 0.040 0.019 1 0 "[ ]"
1 46 CYS 0.327 0.203 1 0 "[ ]"
1 47 ILE 0.050 0.036 1 0 "[ ]"
1 48 ILE 0.145 0.103 1 0 "[ ]"
1 49 VAL 0.000 0.000 . 0 "[ ]"
1 50 MET 0.360 0.202 1 0 "[ ]"
1 51 LEU 0.000 0.000 . 0 "[ ]"
1 52 LEU 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 MET H1 1 1 MET HA 4.000 . 4.000 2.957 2.957 2.957 . 0 0 "[ ]" 1
2 1 1 MET H1 1 1 MET HB3 2.800 . 2.800 3.183 3.183 3.183 0.383 1 0 "[ ]" 1
3 1 1 MET H1 1 2 ASP H 4.000 . 4.000 4.227 4.227 4.227 0.227 1 0 "[ ]" 1
4 1 1 MET HA 1 1 MET HB2 2.800 . 2.800 2.502 2.502 2.502 . 0 0 "[ ]" 1
5 1 1 MET HA 1 1 MET HB3 2.800 . 2.800 2.428 2.428 2.428 . 0 0 "[ ]" 1
6 1 1 MET HA 1 1 MET HG3 4.000 . 4.000 3.720 3.720 3.720 . 0 0 "[ ]" 1
7 1 1 MET HA 1 2 ASP H 4.000 . 4.000 2.171 2.171 2.171 . 0 0 "[ ]" 1
8 1 1 MET HA 1 3 LYS H 4.000 . 4.000 3.857 3.857 3.857 . 0 0 "[ ]" 1
9 1 1 MET HA 1 4 VAL H 4.000 . 4.000 4.025 4.025 4.025 0.025 1 0 "[ ]" 1
10 1 1 MET HA 1 4 VAL MG1 6.500 . 6.500 2.454 2.454 2.454 . 0 0 "[ ]" 1
11 1 1 MET HA 1 4 VAL MG2 6.500 . 6.500 4.939 4.939 4.939 . 0 0 "[ ]" 1
12 1 1 MET HA 1 5 GLN H 5.000 . 5.000 4.793 4.793 4.793 . 0 0 "[ ]" 1
13 1 1 MET HB2 1 1 MET HG3 2.800 . 2.800 2.447 2.447 2.447 . 0 0 "[ ]" 1
14 1 1 MET HB3 1 1 MET HG3 2.800 . 2.800 3.004 3.004 3.004 0.204 1 0 "[ ]" 1
15 1 1 MET HB3 1 2 ASP H 4.000 . 4.000 4.109 4.109 4.109 0.109 1 0 "[ ]" 1
16 1 2 ASP H 1 2 ASP HB2 4.000 . 4.000 3.966 3.966 3.966 . 0 0 "[ ]" 1
17 1 2 ASP H 1 2 ASP HB3 4.000 . 4.000 3.393 3.393 3.393 . 0 0 "[ ]" 1
18 1 2 ASP H 1 3 LYS H 4.000 . 4.000 1.940 1.940 1.940 . 0 0 "[ ]" 1
19 1 2 ASP HA 1 3 LYS H 4.000 . 4.000 3.559 3.559 3.559 . 0 0 "[ ]" 1
20 1 2 ASP HA 1 5 GLN H 5.000 . 5.000 4.570 4.570 4.570 . 0 0 "[ ]" 1
21 1 2 ASP HA 1 5 GLN QB 5.900 . 5.900 4.159 4.159 4.159 . 0 0 "[ ]" 1
22 1 2 ASP HB2 1 3 LYS H 5.000 . 5.000 3.646 3.646 3.646 . 0 0 "[ ]" 1
23 1 2 ASP HB3 1 3 LYS H 4.000 . 4.000 3.852 3.852 3.852 . 0 0 "[ ]" 1
24 1 3 LYS H 1 3 LYS HB2 4.000 . 4.000 3.677 3.677 3.677 . 0 0 "[ ]" 1
25 1 3 LYS H 1 3 LYS HB3 2.800 . 2.800 2.837 2.837 2.837 0.037 1 0 "[ ]" 1
26 1 3 LYS H 1 3 LYS HG2 4.000 . 4.000 1.884 1.884 1.884 . 0 0 "[ ]" 1
27 1 3 LYS H 1 4 VAL H 2.800 . 2.800 2.065 2.065 2.065 . 0 0 "[ ]" 1
28 1 3 LYS H 1 5 GLN H 4.000 . 4.000 3.514 3.514 3.514 . 0 0 "[ ]" 1
29 1 3 LYS HA 1 3 LYS HB2 2.800 . 2.800 2.464 2.464 2.464 . 0 0 "[ ]" 1
30 1 3 LYS HA 1 3 LYS HB3 2.800 . 2.800 2.492 2.492 2.492 . 0 0 "[ ]" 1
31 1 3 LYS HA 1 3 LYS QD 4.900 . 4.900 4.279 4.279 4.279 . 0 0 "[ ]" 1
32 1 3 LYS HA 1 4 VAL H 4.000 . 4.000 3.545 3.545 3.545 . 0 0 "[ ]" 1
33 1 3 LYS HA 1 5 GLN H 5.000 . 5.000 3.599 3.599 3.599 . 0 0 "[ ]" 1
34 1 3 LYS HA 1 7 LEU H 4.000 . 4.000 4.114 4.114 4.114 0.114 1 0 "[ ]" 1
35 1 3 LYS HB2 1 4 VAL H 4.000 . 4.000 3.791 3.791 3.791 . 0 0 "[ ]" 1
36 1 4 VAL H 1 4 VAL HB 4.000 . 4.000 2.470 2.470 2.470 . 0 0 "[ ]" 1
37 1 4 VAL H 1 5 GLN H 2.800 . 2.800 2.670 2.670 2.670 . 0 0 "[ ]" 1
38 1 4 VAL HA 1 4 VAL HB . . 2.800 2.467 2.467 2.467 . 0 0 "[ ]" 1
39 1 4 VAL HA 1 5 GLN H 4.000 . 4.000 3.446 3.446 3.446 . 0 0 "[ ]" 1
40 1 4 VAL HA 1 7 LEU H 4.000 . 4.000 3.648 3.648 3.648 . 0 0 "[ ]" 1
41 1 4 VAL HA 1 8 THR H 4.000 . 4.000 3.565 3.565 3.565 . 0 0 "[ ]" 1
42 1 4 VAL MG1 1 5 GLN H 6.500 . 6.500 2.221 2.221 2.221 . 0 0 "[ ]" 1
43 1 4 VAL MG2 1 5 GLN H 6.500 . 6.500 3.908 3.908 3.908 . 0 0 "[ ]" 1
44 1 5 GLN H 1 5 GLN HA 2.800 . 2.800 2.886 2.886 2.886 0.086 1 0 "[ ]" 1
45 1 5 GLN H 1 5 GLN HG2 4.000 . 4.000 1.911 1.911 1.911 . 0 0 "[ ]" 1
46 1 5 GLN H 1 5 GLN HG3 4.000 . 4.000 3.207 3.207 3.207 . 0 0 "[ ]" 1
47 1 5 GLN H 1 6 TYR H 4.000 . 4.000 2.697 2.697 2.697 . 0 0 "[ ]" 1
48 1 5 GLN HA 1 5 GLN HG2 4.000 . 4.000 3.716 3.716 3.716 . 0 0 "[ ]" 1
49 1 5 GLN HA 1 5 GLN HG3 4.000 . 4.000 3.738 3.738 3.738 . 0 0 "[ ]" 1
50 1 5 GLN HA 1 8 THR H 4.000 . 4.000 4.072 4.072 4.072 0.072 1 0 "[ ]" 1
51 1 5 GLN QB 1 6 TYR H 4.900 . 4.900 3.330 3.330 3.330 . 0 0 "[ ]" 1
52 1 5 GLN HE22 1 5 GLN HG2 4.000 . 4.000 4.001 4.001 4.001 0.001 1 0 "[ ]" 1
53 1 6 TYR H 1 6 TYR HA 2.800 . 2.800 2.930 2.930 2.930 0.130 1 0 "[ ]" 1
54 1 6 TYR H 1 6 TYR QB 3.700 . 3.700 2.461 2.461 2.461 . 0 0 "[ ]" 1
55 1 6 TYR H 1 7 LEU H 2.800 . 2.800 2.337 2.337 2.337 . 0 0 "[ ]" 1
56 1 6 TYR HA 1 7 LEU H 4.000 . 4.000 3.538 3.538 3.538 . 0 0 "[ ]" 1
57 1 6 TYR HA 1 9 ARG H 4.000 . 4.000 3.188 3.188 3.188 . 0 0 "[ ]" 1
58 1 6 TYR HA 1 9 ARG HB3 4.000 . 4.000 2.560 2.560 2.560 . 0 0 "[ ]" 1
59 1 6 TYR HA 1 10 SER H 5.000 . 5.000 4.252 4.252 4.252 . 0 0 "[ ]" 1
60 1 6 TYR QB 1 7 LEU H 4.900 . 4.900 3.504 3.504 3.504 . 0 0 "[ ]" 1
61 1 7 LEU H 1 7 LEU HA 2.800 . 2.800 2.844 2.844 2.844 0.044 1 0 "[ ]" 1
62 1 7 LEU H 1 7 LEU HB2 4.000 . 4.000 2.378 2.378 2.378 . 0 0 "[ ]" 1
63 1 7 LEU H 1 7 LEU HB3 4.000 . 4.000 3.543 3.543 3.543 . 0 0 "[ ]" 1
64 1 7 LEU H 1 8 THR H 2.800 . 2.800 2.756 2.756 2.756 . 0 0 "[ ]" 1
65 1 7 LEU HA 1 7 LEU HB3 2.800 . 2.800 2.525 2.525 2.525 . 0 0 "[ ]" 1
66 1 7 LEU HB3 1 8 THR H 4.000 . 4.000 3.567 3.567 3.567 . 0 0 "[ ]" 1
67 1 8 THR H 1 8 THR HA 2.800 . 2.800 2.883 2.883 2.883 0.083 1 0 "[ ]" 1
68 1 8 THR H 1 8 THR HB 4.000 . 4.000 2.406 2.406 2.406 . 0 0 "[ ]" 1
69 1 8 THR H 1 9 ARG H 2.800 . 2.800 2.618 2.618 2.618 . 0 0 "[ ]" 1
70 1 8 THR HA 1 11 ALA H 5.000 . 5.000 3.101 3.101 3.101 . 0 0 "[ ]" 1
71 1 8 THR HA 1 11 ALA MB 4.300 . 4.300 1.999 1.999 1.999 . 0 0 "[ ]" 1
72 1 8 THR HB 1 9 ARG H 2.800 . 2.800 2.477 2.477 2.477 . 0 0 "[ ]" 1
73 1 8 THR HB 1 11 ALA H 5.000 . 5.000 5.051 5.051 5.051 0.051 1 0 "[ ]" 1
74 1 8 THR MG 1 9 ARG H 6.500 . 6.500 3.477 3.477 3.477 . 0 0 "[ ]" 1
75 1 8 THR MG 1 11 ALA H 6.500 . 6.500 4.043 4.043 4.043 . 0 0 "[ ]" 1
76 1 9 ARG H 1 9 ARG HA 2.800 . 2.800 2.805 2.805 2.805 0.005 1 0 "[ ]" 1
77 1 9 ARG H 1 9 ARG HB2 2.800 . 2.800 2.410 2.410 2.410 . 0 0 "[ ]" 1
78 1 9 ARG H 1 9 ARG QG 4.900 . 4.900 3.917 3.917 3.917 . 0 0 "[ ]" 1
79 1 9 ARG H 1 10 SER H 2.800 . 2.800 2.837 2.837 2.837 0.037 1 0 "[ ]" 1
80 1 9 ARG HA 1 9 ARG HB2 2.800 . 2.800 2.443 2.443 2.443 . 0 0 "[ ]" 1
81 1 9 ARG HA 1 9 ARG HB3 2.800 . 2.800 3.009 3.009 3.009 0.209 1 0 "[ ]" 1
82 1 9 ARG HA 1 12 ILE H 5.000 . 5.000 4.149 4.149 4.149 . 0 0 "[ ]" 1
83 1 9 ARG HA 1 12 ILE HB 5.000 . 5.000 4.493 4.493 4.493 . 0 0 "[ ]" 1
84 1 9 ARG HA 1 13 ARG H 4.000 . 4.000 4.023 4.023 4.023 0.023 1 0 "[ ]" 1
85 1 9 ARG HB2 1 9 ARG QD 3.700 . 3.700 2.406 2.406 2.406 . 0 0 "[ ]" 1
86 1 10 SER H 1 10 SER HA 2.800 . 2.800 2.927 2.927 2.927 0.127 1 0 "[ ]" 1
87 1 10 SER H 1 10 SER HB2 4.000 . 4.000 3.545 3.545 3.545 . 0 0 "[ ]" 1
88 1 10 SER HA 1 10 SER HB2 2.800 . 2.800 2.484 2.484 2.484 . 0 0 "[ ]" 1
89 1 10 SER HA 1 10 SER HB3 2.800 . 2.800 2.458 2.458 2.458 . 0 0 "[ ]" 1
90 1 10 SER HA 1 11 ALA H 4.000 . 4.000 3.409 3.409 3.409 . 0 0 "[ ]" 1
91 1 10 SER HA 1 13 ARG H 4.000 . 4.000 3.805 3.805 3.805 . 0 0 "[ ]" 1
92 1 10 SER HB2 1 11 ALA H 5.000 . 5.000 4.179 4.179 4.179 . 0 0 "[ ]" 1
93 1 11 ALA H 1 11 ALA HA 2.800 . 2.800 2.903 2.903 2.903 0.103 1 0 "[ ]" 1
94 1 12 ILE H 1 12 ILE HA 2.800 . 2.800 2.965 2.965 2.965 0.165 1 0 "[ ]" 1
95 1 12 ILE H 1 12 ILE HB 2.800 . 2.800 2.407 2.407 2.407 . 0 0 "[ ]" 1
96 1 12 ILE H 1 12 ILE QG 4.900 . 4.900 3.517 3.517 3.517 . 0 0 "[ ]" 1
97 1 12 ILE H 1 13 ARG H 2.800 . 2.800 2.135 2.135 2.135 . 0 0 "[ ]" 1
98 1 12 ILE H 1 14 ARG H 4.000 . 4.000 3.787 3.787 3.787 . 0 0 "[ ]" 1
99 1 12 ILE HA 1 12 ILE HB 2.800 . 2.800 3.004 3.004 3.004 0.204 1 0 "[ ]" 1
100 1 12 ILE HA 1 13 ARG H 4.000 . 4.000 3.560 3.560 3.560 . 0 0 "[ ]" 1
101 1 12 ILE HA 1 15 ALA H 4.000 . 4.000 3.844 3.844 3.844 . 0 0 "[ ]" 1
102 1 12 ILE HA 1 16 SER H 5.000 . 5.000 3.035 3.035 3.035 . 0 0 "[ ]" 1
103 1 13 ARG H 1 13 ARG HA 2.800 . 2.800 2.863 2.863 2.863 0.063 1 0 "[ ]" 1
104 1 13 ARG H 1 13 ARG QB 3.700 . 3.700 2.403 2.403 2.403 . 0 0 "[ ]" 1
105 1 13 ARG H 1 14 ARG H 2.800 . 2.800 2.758 2.758 2.758 . 0 0 "[ ]" 1
106 1 13 ARG HA 1 16 SER H 4.000 . 4.000 3.942 3.942 3.942 . 0 0 "[ ]" 1
107 1 13 ARG HA 1 17 THR H 4.000 . 4.000 4.093 4.093 4.093 0.093 1 0 "[ ]" 1
108 1 13 ARG HD3 1 13 ARG HE 2.800 . 2.800 2.352 2.352 2.352 . 0 0 "[ ]" 1
109 1 13 ARG HD3 1 13 ARG HG3 2.800 . 2.800 3.013 3.013 3.013 0.213 1 0 "[ ]" 1
110 1 13 ARG HE 1 13 ARG HG2 4.000 . 4.000 3.099 3.099 3.099 . 0 0 "[ ]" 1
111 1 13 ARG HE 1 13 ARG HG3 4.000 . 4.000 3.463 3.463 3.463 . 0 0 "[ ]" 1
112 1 14 ARG H 1 14 ARG HA 2.800 . 2.800 2.942 2.942 2.942 0.142 1 0 "[ ]" 1
113 1 14 ARG H 1 14 ARG QB 3.700 . 3.700 2.356 2.356 2.356 . 0 0 "[ ]" 1
114 1 14 ARG H 1 14 ARG HG3 4.000 . 4.000 2.223 2.223 2.223 . 0 0 "[ ]" 1
115 1 14 ARG HA 1 14 ARG QD 4.900 . 4.900 4.214 4.214 4.214 . 0 0 "[ ]" 1
116 1 14 ARG HA 1 14 ARG HG2 4.000 . 4.000 2.546 2.546 2.546 . 0 0 "[ ]" 1
117 1 14 ARG HA 1 14 ARG HG3 4.000 . 4.000 2.977 2.977 2.977 . 0 0 "[ ]" 1
118 1 14 ARG HA 1 17 THR HB 4.000 . 4.000 4.071 4.071 4.071 0.071 1 0 "[ ]" 1
119 1 14 ARG HE 1 14 ARG HG2 4.000 . 4.000 2.972 2.972 2.972 . 0 0 "[ ]" 1
120 1 14 ARG HE 1 14 ARG HG3 4.000 . 4.000 3.955 3.955 3.955 . 0 0 "[ ]" 1
121 1 15 ALA H 1 15 ALA HA 2.800 . 2.800 2.951 2.951 2.951 0.151 1 0 "[ ]" 1
122 1 15 ALA H 1 16 SER H 2.800 . 2.800 1.898 1.898 1.898 . 0 0 "[ ]" 1
123 1 15 ALA H 1 17 THR H 5.000 . 5.000 2.736 2.736 2.736 . 0 0 "[ ]" 1
124 1 15 ALA HA 1 16 SER H 4.000 . 4.000 3.556 3.556 3.556 . 0 0 "[ ]" 1
125 1 15 ALA HA 1 19 GLU H 5.000 . 5.000 4.004 4.004 4.004 . 0 0 "[ ]" 1
126 1 15 ALA MB 1 16 SER H 5.500 . 5.500 2.604 2.604 2.604 . 0 0 "[ ]" 1
127 1 16 SER H 1 16 SER HA 2.800 . 2.800 2.940 2.940 2.940 0.140 1 0 "[ ]" 1
128 1 16 SER H 1 16 SER HB2 4.000 . 4.000 2.275 2.275 2.275 . 0 0 "[ ]" 1
129 1 16 SER H 1 16 SER HB3 4.000 . 4.000 3.544 3.544 3.544 . 0 0 "[ ]" 1
130 1 16 SER H 1 17 THR H 4.000 . 4.000 2.418 2.418 2.418 . 0 0 "[ ]" 1
131 1 16 SER HA 1 16 SER HB2 2.800 . 2.800 2.993 2.993 2.993 0.193 1 0 "[ ]" 1
132 1 16 SER HA 1 16 SER HB3 2.800 . 2.800 2.502 2.502 2.502 . 0 0 "[ ]" 1
133 1 16 SER HA 1 17 THR H 4.000 . 4.000 3.298 3.298 3.298 . 0 0 "[ ]" 1
134 1 16 SER HA 1 19 GLU H 4.000 . 4.000 4.084 4.084 4.084 0.084 1 0 "[ ]" 1
135 1 16 SER HB2 1 17 THR H 5.000 . 5.000 3.464 3.464 3.464 . 0 0 "[ ]" 1
136 1 16 SER HB3 1 17 THR H 4.000 . 4.000 4.187 4.187 4.187 0.187 1 0 "[ ]" 1
137 1 17 THR H 1 17 THR HA 2.800 . 2.800 2.977 2.977 2.977 0.177 1 0 "[ ]" 1
138 1 17 THR H 1 17 THR HB 4.000 . 4.000 2.535 2.535 2.535 . 0 0 "[ ]" 1
139 1 17 THR H 1 18 ILE H 4.000 . 4.000 1.915 1.915 1.915 . 0 0 "[ ]" 1
140 1 17 THR HA 1 20 MET H 4.000 . 4.000 3.936 3.936 3.936 . 0 0 "[ ]" 1
141 1 17 THR HA 1 21 PRO QD 4.900 . 4.900 4.392 4.392 4.392 . 0 0 "[ ]" 1
142 1 17 THR HB 1 18 ILE H 4.000 . 4.000 3.185 3.185 3.185 . 0 0 "[ ]" 1
143 1 17 THR MG 1 18 ILE H 6.500 . 6.500 3.926 3.926 3.926 . 0 0 "[ ]" 1
144 1 18 ILE H 1 18 ILE HA 2.800 . 2.800 2.967 2.967 2.967 0.167 1 0 "[ ]" 1
145 1 18 ILE H 1 18 ILE HB 2.800 . 2.800 2.839 2.839 2.839 0.039 1 0 "[ ]" 1
146 1 18 ILE H 1 18 ILE QG 4.900 . 4.900 4.015 4.015 4.015 . 0 0 "[ ]" 1
147 1 18 ILE H 1 19 GLU H 4.000 . 4.000 2.015 2.015 2.015 . 0 0 "[ ]" 1
148 1 18 ILE H 1 20 MET H 5.000 . 5.000 3.462 3.462 3.462 . 0 0 "[ ]" 1
149 1 18 ILE HA 1 18 ILE HB 2.800 . 2.800 2.475 2.475 2.475 . 0 0 "[ ]" 1
150 1 18 ILE HA 1 18 ILE QG 3.700 . 3.700 2.922 2.922 2.922 . 0 0 "[ ]" 1
151 1 18 ILE HA 1 19 GLU H 4.000 . 4.000 3.476 3.476 3.476 . 0 0 "[ ]" 1
152 1 18 ILE HA 1 21 PRO QD 4.900 . 4.900 3.409 3.409 3.409 . 0 0 "[ ]" 1
153 1 19 GLU H 1 19 GLU HA 2.800 . 2.800 2.960 2.960 2.960 0.160 1 0 "[ ]" 1
154 1 19 GLU H 1 19 GLU HB2 4.000 . 4.000 2.360 2.360 2.360 . 0 0 "[ ]" 1
155 1 19 GLU H 1 19 GLU HB3 4.000 . 4.000 3.604 3.604 3.604 . 0 0 "[ ]" 1
156 1 19 GLU H 1 19 GLU QG 4.900 . 4.900 2.457 2.457 2.457 . 0 0 "[ ]" 1
157 1 19 GLU H 1 21 PRO QD 5.900 . 5.900 3.347 3.347 3.347 . 0 0 "[ ]" 1
158 1 19 GLU HA 1 19 GLU HB2 2.800 . 2.800 3.002 3.002 3.002 0.202 1 0 "[ ]" 1
159 1 19 GLU HA 1 19 GLU HB3 2.800 . 2.800 2.483 2.483 2.483 . 0 0 "[ ]" 1
160 1 19 GLU HA 1 20 MET H 4.000 . 4.000 3.462 3.462 3.462 . 0 0 "[ ]" 1
161 1 20 MET H 1 20 MET HB2 4.000 . 4.000 3.835 3.835 3.835 . 0 0 "[ ]" 1
162 1 20 MET H 1 20 MET HB3 4.000 . 4.000 3.242 3.242 3.242 . 0 0 "[ ]" 1
163 1 20 MET H 1 20 MET HG3 5.000 . 5.000 2.951 2.951 2.951 . 0 0 "[ ]" 1
164 1 20 MET H 1 21 PRO QD 4.900 . 4.900 2.335 2.335 2.335 . 0 0 "[ ]" 1
165 1 20 MET HA 1 20 MET HB2 2.800 . 2.800 2.496 2.496 2.496 . 0 0 "[ ]" 1
166 1 20 MET HA 1 20 MET HG2 4.000 . 4.000 3.696 3.696 3.696 . 0 0 "[ ]" 1
167 1 20 MET HA 1 20 MET HG3 4.000 . 4.000 3.724 3.724 3.724 . 0 0 "[ ]" 1
168 1 20 MET HA 1 21 PRO QD 4.900 . 4.900 2.369 2.369 2.369 . 0 0 "[ ]" 1
169 1 20 MET HA 1 23 GLN H 4.000 . 4.000 3.228 3.228 3.228 . 0 0 "[ ]" 1
170 1 20 MET HA 1 24 ALA H 4.000 . 4.000 3.989 3.989 3.989 . 0 0 "[ ]" 1
171 1 20 MET HA 1 24 ALA MB 6.500 . 6.500 4.551 4.551 4.551 . 0 0 "[ ]" 1
172 1 20 MET HB2 1 20 MET HG3 2.800 . 2.800 2.475 2.475 2.475 . 0 0 "[ ]" 1
173 1 20 MET HB2 1 21 PRO QD 4.900 . 4.900 4.349 4.349 4.349 . 0 0 "[ ]" 1
174 1 20 MET HB3 1 21 PRO QD 4.900 . 4.900 4.261 4.261 4.261 . 0 0 "[ ]" 1
175 1 20 MET HG2 1 21 PRO QD 4.900 . 4.900 4.176 4.176 4.176 . 0 0 "[ ]" 1
176 1 21 PRO HA 1 21 PRO HB3 2.800 . 2.800 2.316 2.316 2.316 . 0 0 "[ ]" 1
177 1 21 PRO HA 1 21 PRO HG2 4.000 . 4.000 3.871 3.871 3.871 . 0 0 "[ ]" 1
178 1 21 PRO HA 1 22 GLN H 4.000 . 4.000 3.524 3.524 3.524 . 0 0 "[ ]" 1
179 1 21 PRO HA 1 24 ALA MB 7.000 . 7.000 2.824 2.824 2.824 . 0 0 "[ ]" 1
180 1 21 PRO HA 1 25 ARG H 4.000 . 4.000 3.970 3.970 3.970 . 0 0 "[ ]" 1
181 1 21 PRO HB3 1 21 PRO HG2 2.800 . 2.800 2.954 2.954 2.954 0.154 1 0 "[ ]" 1
182 1 21 PRO QD 1 22 GLN H 4.900 . 4.900 2.498 2.498 2.498 . 0 0 "[ ]" 1
183 1 22 GLN H 1 22 GLN HB2 4.000 . 4.000 2.343 2.343 2.343 . 0 0 "[ ]" 1
184 1 22 GLN H 1 22 GLN HB3 4.000 . 4.000 3.556 3.556 3.556 . 0 0 "[ ]" 1
185 1 22 GLN H 1 22 GLN HG3 4.000 . 4.000 2.209 2.209 2.209 . 0 0 "[ ]" 1
186 1 22 GLN H 1 23 GLN H 4.000 . 4.000 2.353 2.353 2.353 . 0 0 "[ ]" 1
187 1 22 GLN HA 1 22 GLN HB2 2.800 . 2.800 3.009 3.009 3.009 0.209 1 0 "[ ]" 1
188 1 22 GLN HA 1 22 GLN HB3 2.800 . 2.800 2.474 2.474 2.474 . 0 0 "[ ]" 1
189 1 22 GLN HA 1 22 GLN HG3 4.000 . 4.000 3.025 3.025 3.025 . 0 0 "[ ]" 1
190 1 22 GLN HA 1 23 GLN H 4.000 . 4.000 3.529 3.529 3.529 . 0 0 "[ ]" 1
191 1 22 GLN HA 1 25 ARG H 4.000 . 4.000 4.020 4.020 4.020 0.020 1 0 "[ ]" 1
192 1 22 GLN HA 1 25 ARG HB2 4.000 . 4.000 3.958 3.958 3.958 . 0 0 "[ ]" 1
193 1 22 GLN HA 1 25 ARG HB3 4.000 . 4.000 3.279 3.279 3.279 . 0 0 "[ ]" 1
194 1 22 GLN HE22 1 22 GLN HG2 4.000 . 4.000 4.001 4.001 4.001 0.001 1 0 "[ ]" 1
195 1 22 GLN HE22 1 22 GLN HG3 4.000 . 4.000 3.993 3.993 3.993 . 0 0 "[ ]" 1
196 1 23 GLN H 1 23 GLN HA 2.800 . 2.800 2.911 2.911 2.911 0.111 1 0 "[ ]" 1
197 1 23 GLN H 1 23 GLN HB2 2.800 . 2.800 2.589 2.589 2.589 . 0 0 "[ ]" 1
198 1 23 GLN H 1 23 GLN HB3 2.800 . 2.800 2.326 2.326 2.326 . 0 0 "[ ]" 1
199 1 23 GLN H 1 23 GLN QG 4.900 . 4.900 3.949 3.949 3.949 . 0 0 "[ ]" 1
200 1 23 GLN H 1 24 ALA H 2.800 . 2.800 2.507 2.507 2.507 . 0 0 "[ ]" 1
201 1 23 GLN H 1 25 ARG H 4.000 . 4.000 4.015 4.015 4.015 0.015 1 0 "[ ]" 1
202 1 23 GLN HA 1 23 GLN HB2 2.800 . 2.800 2.448 2.448 2.448 . 0 0 "[ ]" 1
203 1 23 GLN HA 1 23 GLN HB3 2.800 . 2.800 3.007 3.007 3.007 0.207 1 0 "[ ]" 1
204 1 23 GLN HA 1 26 GLN H 4.000 . 4.000 3.466 3.466 3.466 . 0 0 "[ ]" 1
205 1 23 GLN HA 1 26 GLN HB2 5.000 . 5.000 2.845 2.845 2.845 . 0 0 "[ ]" 1
206 1 23 GLN HA 1 26 GLN HB3 5.000 . 5.000 4.426 4.426 4.426 . 0 0 "[ ]" 1
207 1 23 GLN HA 1 27 ASN H 4.000 . 4.000 3.886 3.886 3.886 . 0 0 "[ ]" 1
208 1 23 GLN HB2 1 24 ALA H 4.000 . 4.000 3.756 3.756 3.756 . 0 0 "[ ]" 1
209 1 24 ALA H 1 24 ALA HA 2.800 . 2.800 2.813 2.813 2.813 0.013 1 0 "[ ]" 1
210 1 24 ALA HA 1 25 ARG H 4.000 . 4.000 3.579 3.579 3.579 . 0 0 "[ ]" 1
211 1 24 ALA HA 1 27 ASN H 4.000 . 4.000 3.515 3.515 3.515 . 0 0 "[ ]" 1
212 1 24 ALA HA 1 27 ASN HB2 4.000 . 4.000 3.419 3.419 3.419 . 0 0 "[ ]" 1
213 1 24 ALA HA 1 27 ASN HB3 4.000 . 4.000 2.444 2.444 2.444 . 0 0 "[ ]" 1
214 1 24 ALA HA 1 28 LEU H 4.000 . 4.000 3.792 3.792 3.792 . 0 0 "[ ]" 1
215 1 24 ALA MB 1 25 ARG H 5.500 . 5.500 2.412 2.412 2.412 . 0 0 "[ ]" 1
216 1 25 ARG H 1 25 ARG HA 2.800 . 2.800 2.831 2.831 2.831 0.031 1 0 "[ ]" 1
217 1 25 ARG H 1 25 ARG HB2 2.800 . 2.800 2.428 2.428 2.428 . 0 0 "[ ]" 1
218 1 25 ARG H 1 25 ARG HB3 2.800 . 2.800 2.426 2.426 2.426 . 0 0 "[ ]" 1
219 1 25 ARG HA 1 25 ARG HB2 2.800 . 2.800 2.451 2.451 2.451 . 0 0 "[ ]" 1
220 1 25 ARG HA 1 25 ARG HB3 2.800 . 2.800 3.008 3.008 3.008 0.208 1 0 "[ ]" 1
221 1 25 ARG HA 1 25 ARG HG2 4.000 . 4.000 3.097 3.097 3.097 . 0 0 "[ ]" 1
222 1 25 ARG HA 1 25 ARG HG3 4.000 . 4.000 2.499 2.499 2.499 . 0 0 "[ ]" 1
223 1 25 ARG HA 1 28 LEU H 4.000 . 4.000 3.810 3.810 3.810 . 0 0 "[ ]" 1
224 1 25 ARG HB3 1 26 GLN H 5.000 . 5.000 2.400 2.400 2.400 . 0 0 "[ ]" 1
225 1 25 ARG HE 1 25 ARG HG2 4.000 . 4.000 3.525 3.525 3.525 . 0 0 "[ ]" 1
226 1 26 GLN H 1 26 GLN HA 2.800 . 2.800 2.871 2.871 2.871 0.071 1 0 "[ ]" 1
227 1 26 GLN H 1 26 GLN HB2 2.800 . 2.800 2.372 2.372 2.372 . 0 0 "[ ]" 1
228 1 26 GLN H 1 26 GLN HG2 5.000 . 5.000 1.947 1.947 1.947 . 0 0 "[ ]" 1
229 1 26 GLN H 1 26 GLN HG3 5.000 . 5.000 3.395 3.395 3.395 . 0 0 "[ ]" 1
230 1 26 GLN H 1 27 ASN H 2.800 . 2.800 2.635 2.635 2.635 . 0 0 "[ ]" 1
231 1 26 GLN HA 1 26 GLN HB2 2.800 . 2.800 3.009 3.009 3.009 0.209 1 0 "[ ]" 1
232 1 26 GLN HA 1 26 GLN HB3 2.800 . 2.800 2.469 2.469 2.469 . 0 0 "[ ]" 1
233 1 26 GLN HA 1 26 GLN HG2 4.000 . 4.000 3.008 3.008 3.008 . 0 0 "[ ]" 1
234 1 26 GLN HA 1 26 GLN HG3 4.000 . 4.000 3.700 3.700 3.700 . 0 0 "[ ]" 1
235 1 26 GLN HA 1 27 ASN H 4.000 . 4.000 3.556 3.556 3.556 . 0 0 "[ ]" 1
236 1 26 GLN HA 1 29 GLN H 4.000 . 4.000 3.750 3.750 3.750 . 0 0 "[ ]" 1
237 1 26 GLN HE22 1 26 GLN HG3 4.000 . 4.000 3.982 3.982 3.982 . 0 0 "[ ]" 1
238 1 26 GLN HG2 1 27 ASN H 5.000 . 5.000 4.072 4.072 4.072 . 0 0 "[ ]" 1
239 1 26 GLN HG3 1 27 ASN H 5.000 . 5.000 4.733 4.733 4.733 . 0 0 "[ ]" 1
240 1 27 ASN H 1 27 ASN HA 2.800 . 2.800 2.830 2.830 2.830 0.030 1 0 "[ ]" 1
241 1 27 ASN H 1 27 ASN HB2 4.000 . 4.000 2.413 2.413 2.413 . 0 0 "[ ]" 1
242 1 27 ASN H 1 27 ASN HB3 4.000 . 4.000 2.445 2.445 2.445 . 0 0 "[ ]" 1
243 1 27 ASN H 1 28 LEU H 4.000 . 4.000 2.798 2.798 2.798 . 0 0 "[ ]" 1
244 1 27 ASN HA 1 27 ASN HB2 2.800 . 2.800 2.455 2.455 2.455 . 0 0 "[ ]" 1
245 1 27 ASN HA 1 27 ASN HB3 2.800 . 2.800 3.007 3.007 3.007 0.207 1 0 "[ ]" 1
246 1 27 ASN HA 1 28 LEU H 4.000 . 4.000 3.568 3.568 3.568 . 0 0 "[ ]" 1
247 1 27 ASN HA 1 29 GLN H 4.000 . 4.000 3.776 3.776 3.776 . 0 0 "[ ]" 1
248 1 27 ASN HB2 1 27 ASN HD22 4.000 . 4.000 3.979 3.979 3.979 . 0 0 "[ ]" 1
249 1 27 ASN HB3 1 27 ASN HD22 4.000 . 4.000 3.509 3.509 3.509 . 0 0 "[ ]" 1
250 1 28 LEU H 1 28 LEU HA 2.800 . 2.800 2.800 2.800 2.800 . 0 0 "[ ]" 1
251 1 28 LEU H 1 28 LEU HB2 2.800 . 2.800 2.388 2.388 2.388 . 0 0 "[ ]" 1
252 1 28 LEU H 1 28 LEU HB3 2.800 . 2.800 2.487 2.487 2.487 . 0 0 "[ ]" 1
253 1 28 LEU H 1 29 GLN H 4.000 . 4.000 2.788 2.788 2.788 . 0 0 "[ ]" 1
254 1 28 LEU HA 1 28 LEU HB2 2.800 . 2.800 2.454 2.454 2.454 . 0 0 "[ ]" 1
255 1 28 LEU HA 1 28 LEU HB3 2.800 . 2.800 3.008 3.008 3.008 0.208 1 0 "[ ]" 1
256 1 28 LEU HA 1 29 GLN H 4.000 . 4.000 3.487 3.487 3.487 . 0 0 "[ ]" 1
257 1 28 LEU HA 1 31 LEU H 4.000 . 4.000 3.550 3.550 3.550 . 0 0 "[ ]" 1
258 1 28 LEU HB2 1 29 GLN H 4.000 . 4.000 4.021 4.021 4.021 0.021 1 0 "[ ]" 1
259 1 28 LEU HB3 1 29 GLN H 4.000 . 4.000 2.859 2.859 2.859 . 0 0 "[ ]" 1
260 1 29 GLN H 1 29 GLN HA 2.800 . 2.800 2.811 2.811 2.811 0.011 1 0 "[ ]" 1
261 1 29 GLN H 1 29 GLN HB2 4.000 . 4.000 2.406 2.406 2.406 . 0 0 "[ ]" 1
262 1 29 GLN H 1 29 GLN HB3 4.000 . 4.000 3.526 3.526 3.526 . 0 0 "[ ]" 1
263 1 29 GLN H 1 29 GLN HG2 4.000 . 4.000 3.230 3.230 3.230 . 0 0 "[ ]" 1
264 1 29 GLN H 1 29 GLN HG3 5.000 . 5.000 1.930 1.930 1.930 . 0 0 "[ ]" 1
265 1 29 GLN H 1 30 ASN H 2.800 . 2.800 2.784 2.784 2.784 . 0 0 "[ ]" 1
266 1 29 GLN HA 1 29 GLN HB2 2.800 . 2.800 3.007 3.007 3.007 0.207 1 0 "[ ]" 1
267 1 29 GLN HA 1 29 GLN HB3 2.800 . 2.800 2.494 2.494 2.494 . 0 0 "[ ]" 1
268 1 29 GLN HA 1 29 GLN HG2 4.000 . 4.000 2.470 2.470 2.470 . 0 0 "[ ]" 1
269 1 29 GLN HA 1 29 GLN HG3 4.000 . 4.000 2.973 2.973 2.973 . 0 0 "[ ]" 1
270 1 29 GLN HA 1 30 ASN H 4.000 . 4.000 3.523 3.523 3.523 . 0 0 "[ ]" 1
271 1 29 GLN HA 1 32 PHE H 4.000 . 4.000 3.481 3.481 3.481 . 0 0 "[ ]" 1
272 1 29 GLN HA 1 32 PHE QB 3.700 . 3.700 3.170 3.170 3.170 . 0 0 "[ ]" 1
273 1 29 GLN HE22 1 29 GLN HG2 4.000 . 4.000 4.001 4.001 4.001 0.001 1 0 "[ ]" 1
274 1 30 ASN H 1 30 ASN HA 2.800 . 2.800 2.832 2.832 2.832 0.032 1 0 "[ ]" 1
275 1 30 ASN H 1 30 ASN HB2 4.000 . 4.000 2.391 2.391 2.391 . 0 0 "[ ]" 1
276 1 30 ASN H 1 30 ASN HB3 4.000 . 4.000 3.526 3.526 3.526 . 0 0 "[ ]" 1
277 1 30 ASN H 1 31 LEU H 2.800 . 2.800 2.729 2.729 2.729 . 0 0 "[ ]" 1
278 1 30 ASN HA 1 30 ASN HB2 2.800 . 2.800 3.005 3.005 3.005 0.205 1 0 "[ ]" 1
279 1 30 ASN HA 1 30 ASN HB3 2.800 . 2.800 2.489 2.489 2.489 . 0 0 "[ ]" 1
280 1 30 ASN HA 1 31 LEU H 4.000 . 4.000 3.526 3.526 3.526 . 0 0 "[ ]" 1
281 1 30 ASN HA 1 32 PHE H 4.000 . 4.000 4.004 4.004 4.004 0.004 1 0 "[ ]" 1
282 1 30 ASN HA 1 33 ILE H 4.000 . 4.000 3.539 3.539 3.539 . 0 0 "[ ]" 1
283 1 30 ASN HA 1 33 ILE HB 4.000 . 4.000 4.003 4.003 4.003 0.003 1 0 "[ ]" 1
284 1 30 ASN HA 1 34 ASN H 4.000 . 4.000 4.005 4.005 4.005 0.005 1 0 "[ ]" 1
285 1 30 ASN HB2 1 30 ASN HD22 4.000 . 4.000 4.000 4.000 4.000 . 0 0 "[ ]" 1
286 1 30 ASN HB2 1 31 LEU H 4.000 . 4.000 2.754 2.754 2.754 . 0 0 "[ ]" 1
287 1 30 ASN HB3 1 31 LEU H 4.000 . 4.000 3.785 3.785 3.785 . 0 0 "[ ]" 1
288 1 31 LEU H 1 31 LEU HA 2.800 . 2.800 2.848 2.848 2.848 0.048 1 0 "[ ]" 1
289 1 31 LEU H 1 31 LEU HB2 4.000 . 4.000 2.443 2.443 2.443 . 0 0 "[ ]" 1
290 1 31 LEU H 1 31 LEU HB3 4.000 . 4.000 2.406 2.406 2.406 . 0 0 "[ ]" 1
291 1 31 LEU H 1 32 PHE H 2.800 . 2.800 2.649 2.649 2.649 . 0 0 "[ ]" 1
292 1 31 LEU HA 1 31 LEU HB2 2.800 . 2.800 2.453 2.453 2.453 . 0 0 "[ ]" 1
293 1 31 LEU HA 1 31 LEU HB3 2.800 . 2.800 3.007 3.007 3.007 0.207 1 0 "[ ]" 1
294 1 31 LEU HA 1 32 PHE H 4.000 . 4.000 3.509 3.509 3.509 . 0 0 "[ ]" 1
295 1 31 LEU HA 1 34 ASN HB2 4.000 . 4.000 3.681 3.681 3.681 . 0 0 "[ ]" 1
296 1 31 LEU HA 1 34 ASN HB3 4.000 . 4.000 2.824 2.824 2.824 . 0 0 "[ ]" 1
297 1 31 LEU HA 1 35 PHE H 4.000 . 4.000 3.922 3.922 3.922 . 0 0 "[ ]" 1
298 1 31 LEU QD 1 32 PHE H 6.100 . 6.100 4.001 4.001 4.001 . 0 0 "[ ]" 1
299 1 31 LEU HG 1 32 PHE H 4.000 . 4.000 3.894 3.894 3.894 . 0 0 "[ ]" 1
300 1 32 PHE H 1 32 PHE HA 2.800 . 2.800 2.877 2.877 2.877 0.077 1 0 "[ ]" 1
301 1 32 PHE H 1 32 PHE QB 3.700 . 3.700 2.158 2.158 2.158 . 0 0 "[ ]" 1
302 1 32 PHE H 1 33 ILE H 4.000 . 4.000 2.716 2.716 2.716 . 0 0 "[ ]" 1
303 1 32 PHE HA 1 33 ILE H 4.000 . 4.000 3.587 3.587 3.587 . 0 0 "[ ]" 1
304 1 32 PHE HA 1 35 PHE H 4.000 . 4.000 3.927 3.927 3.927 . 0 0 "[ ]" 1
305 1 32 PHE HA 1 35 PHE QB 3.700 . 3.700 3.132 3.132 3.132 . 0 0 "[ ]" 1
306 1 32 PHE HA 1 35 PHE QD 7.500 . 7.500 4.197 4.197 4.197 . 0 0 "[ ]" 1
307 1 32 PHE QB 1 33 ILE H 4.900 . 4.900 2.232 2.232 2.232 . 0 0 "[ ]" 1
308 1 33 ILE H 1 33 ILE HB 2.800 . 2.800 2.338 2.338 2.338 . 0 0 "[ ]" 1
309 1 33 ILE H 1 34 ASN H 4.000 . 4.000 2.735 2.735 2.735 . 0 0 "[ ]" 1
310 1 33 ILE HA 1 33 ILE HB 2.800 . 2.800 2.504 2.504 2.504 . 0 0 "[ ]" 1
311 1 33 ILE HA 1 36 CYS HB2 4.000 . 4.000 3.628 3.628 3.628 . 0 0 "[ ]" 1
312 1 33 ILE HA 1 36 CYS HB3 4.000 . 4.000 2.560 2.560 2.560 . 0 0 "[ ]" 1
313 1 34 ASN H 1 34 ASN HA 2.800 . 2.800 2.856 2.856 2.856 0.056 1 0 "[ ]" 1
314 1 34 ASN H 1 34 ASN HB2 4.000 . 4.000 2.400 2.400 2.400 . 0 0 "[ ]" 1
315 1 34 ASN H 1 34 ASN HB3 2.800 . 2.800 2.453 2.453 2.453 . 0 0 "[ ]" 1
316 1 34 ASN H 1 35 PHE H 2.800 . 2.800 2.838 2.838 2.838 0.038 1 0 "[ ]" 1
317 1 34 ASN HA 1 35 PHE H 4.000 . 4.000 3.588 3.588 3.588 . 0 0 "[ ]" 1
318 1 34 ASN HA 1 37 LEU H 4.000 . 4.000 3.627 3.627 3.627 . 0 0 "[ ]" 1
319 1 34 ASN HA 1 38 ILE H 4.000 . 4.000 4.051 4.051 4.051 0.051 1 0 "[ ]" 1
320 1 34 ASN HB2 1 34 ASN HD22 4.000 . 4.000 3.974 3.974 3.974 . 0 0 "[ ]" 1
321 1 34 ASN HB2 1 35 PHE H 4.000 . 4.000 3.654 3.654 3.654 . 0 0 "[ ]" 1
322 1 34 ASN HB3 1 34 ASN HD22 4.000 . 4.000 4.014 4.014 4.014 0.014 1 0 "[ ]" 1
323 1 34 ASN HB3 1 35 PHE H 4.000 . 4.000 2.203 2.203 2.203 . 0 0 "[ ]" 1
324 1 35 PHE H 1 35 PHE HA 2.800 . 2.800 2.841 2.841 2.841 0.041 1 0 "[ ]" 1
325 1 35 PHE H 1 36 CYS H 2.800 . 2.800 2.810 2.810 2.810 0.010 1 0 "[ ]" 1
326 1 35 PHE HA 1 38 ILE H 4.000 . 4.000 3.599 3.599 3.599 . 0 0 "[ ]" 1
327 1 35 PHE HA 1 38 ILE HB 4.000 . 4.000 4.065 4.065 4.065 0.065 1 0 "[ ]" 1
328 1 35 PHE HA 1 39 LEU H 4.000 . 4.000 3.918 3.918 3.918 . 0 0 "[ ]" 1
329 1 35 PHE QB 1 36 CYS H 4.900 2.100 4.900 2.378 2.378 2.378 . 0 0 "[ ]" 1
330 1 36 CYS H 1 36 CYS HA 2.800 . 2.800 2.840 2.840 2.840 0.040 1 0 "[ ]" 1
331 1 36 CYS H 1 36 CYS HB3 4.000 . 4.000 2.430 2.430 2.430 . 0 0 "[ ]" 1
332 1 36 CYS HA 1 38 ILE H 5.000 . 5.000 4.874 4.874 4.874 . 0 0 "[ ]" 1
333 1 36 CYS HA 1 39 LEU H 4.000 . 4.000 3.484 3.484 3.484 . 0 0 "[ ]" 1
334 1 36 CYS HA 1 39 LEU QB 4.900 . 4.900 2.169 2.169 2.169 . 0 0 "[ ]" 1
335 1 37 LEU H 1 37 LEU HA 2.800 . 2.800 2.856 2.856 2.856 0.056 1 0 "[ ]" 1
336 1 37 LEU H 1 37 LEU QB 3.700 . 3.700 2.127 2.127 2.127 . 0 0 "[ ]" 1
337 1 37 LEU H 1 38 ILE H 2.800 . 2.800 2.803 2.803 2.803 0.003 1 0 "[ ]" 1
338 1 37 LEU H 1 39 LEU H 4.000 . 4.000 3.775 3.775 3.775 . 0 0 "[ ]" 1
339 1 37 LEU HA 1 37 LEU MD1 4.300 . 4.300 2.888 2.888 2.888 . 0 0 "[ ]" 1
340 1 37 LEU HA 1 37 LEU MD2 4.300 . 4.300 1.883 1.883 1.883 . 0 0 "[ ]" 1
341 1 37 LEU HA 1 37 LEU HG 4.000 . 4.000 3.706 3.706 3.706 . 0 0 "[ ]" 1
342 1 37 LEU HA 1 38 ILE H 4.000 . 4.000 3.584 3.584 3.584 . 0 0 "[ ]" 1
343 1 37 LEU HA 1 41 PHE H 4.000 . 4.000 3.980 3.980 3.980 . 0 0 "[ ]" 1
344 1 37 LEU HG 1 38 ILE H 5.000 . 5.000 4.402 4.402 4.402 . 0 0 "[ ]" 1
345 1 38 ILE H 1 38 ILE HB 2.800 . 2.800 2.426 2.426 2.426 . 0 0 "[ ]" 1
346 1 38 ILE H 1 38 ILE MD 5.500 . 5.500 3.881 3.881 3.881 . 0 0 "[ ]" 1
347 1 38 ILE H 1 38 ILE QG 4.900 . 4.900 3.988 3.988 3.988 . 0 0 "[ ]" 1
348 1 38 ILE H 1 39 LEU H 2.800 . 2.800 2.618 2.618 2.618 . 0 0 "[ ]" 1
349 1 38 ILE HA 1 38 ILE HB 2.800 . 2.800 2.491 2.491 2.491 . 0 0 "[ ]" 1
350 1 38 ILE HA 1 39 LEU H 4.000 . 4.000 3.494 3.494 3.494 . 0 0 "[ ]" 1
351 1 38 ILE HA 1 41 PHE H 4.000 . 4.000 3.727 3.727 3.727 . 0 0 "[ ]" 1
352 1 38 ILE HA 1 41 PHE QB 4.900 . 4.900 2.999 2.999 2.999 . 0 0 "[ ]" 1
353 1 38 ILE HA 1 42 LEU H 4.000 . 4.000 3.780 3.780 3.780 . 0 0 "[ ]" 1
354 1 38 ILE HB 1 39 LEU H 4.000 . 4.000 4.023 4.023 4.023 0.023 1 0 "[ ]" 1
355 1 38 ILE QG 1 39 LEU H 4.900 . 4.900 3.897 3.897 3.897 . 0 0 "[ ]" 1
356 1 38 ILE MG 1 39 LEU H 5.500 . 5.500 2.236 2.236 2.236 . 0 0 "[ ]" 1
357 1 39 LEU H 1 39 LEU HA 2.800 . 2.800 2.890 2.890 2.890 0.090 1 0 "[ ]" 1
358 1 39 LEU H 1 39 LEU HG 4.000 . 4.000 4.200 4.200 4.200 0.200 1 0 "[ ]" 1
359 1 39 LEU H 1 40 ILE H 4.000 . 4.000 2.525 2.525 2.525 . 0 0 "[ ]" 1
360 1 39 LEU HA 1 39 LEU HG 4.000 . 4.000 3.148 3.148 3.148 . 0 0 "[ ]" 1
361 1 39 LEU HG 1 40 ILE H 5.000 . 5.000 3.590 3.590 3.590 . 0 0 "[ ]" 1
362 1 40 ILE H 1 40 ILE HA 2.800 . 2.800 2.944 2.944 2.944 0.144 1 0 "[ ]" 1
363 1 40 ILE H 1 40 ILE HB 4.000 . 4.000 2.368 2.368 2.368 . 0 0 "[ ]" 1
364 1 40 ILE H 1 41 PHE H 2.800 . 2.800 2.294 2.294 2.294 . 0 0 "[ ]" 1
365 1 40 ILE HA 1 40 ILE HB 2.800 . 2.800 3.002 3.002 3.002 0.202 1 0 "[ ]" 1
366 1 40 ILE HA 1 43 LEU H 4.000 . 4.000 4.057 4.057 4.057 0.057 1 0 "[ ]" 1
367 1 40 ILE HB 1 41 PHE H 4.000 . 4.000 2.820 2.820 2.820 . 0 0 "[ ]" 1
368 1 40 ILE MG 1 41 PHE H 6.500 . 6.500 3.697 3.697 3.697 . 0 0 "[ ]" 1
369 1 41 PHE H 1 41 PHE HA 2.800 . 2.800 2.914 2.914 2.914 0.114 1 0 "[ ]" 1
370 1 41 PHE H 1 41 PHE QB 3.700 . 3.700 2.194 2.194 2.194 . 0 0 "[ ]" 1
371 1 41 PHE H 1 42 LEU H 2.800 . 2.800 2.453 2.453 2.453 . 0 0 "[ ]" 1
372 1 41 PHE HA 1 42 LEU H 4.000 . 4.000 3.509 3.509 3.509 . 0 0 "[ ]" 1
373 1 41 PHE HA 1 44 LEU H 4.000 . 4.000 2.979 2.979 2.979 . 0 0 "[ ]" 1
374 1 41 PHE HA 1 44 LEU QB 4.900 . 4.900 2.655 2.655 2.655 . 0 0 "[ ]" 1
375 1 41 PHE HA 1 45 ILE H 4.000 . 4.000 4.008 4.008 4.008 0.008 1 0 "[ ]" 1
376 1 41 PHE QB 1 42 LEU H 5.900 . 5.900 2.902 2.902 2.902 . 0 0 "[ ]" 1
377 1 42 LEU H 1 42 LEU HA 2.800 . 2.800 2.843 2.843 2.843 0.043 1 0 "[ ]" 1
378 1 42 LEU H 1 42 LEU HG 4.000 . 4.000 1.913 1.913 1.913 . 0 0 "[ ]" 1
379 1 42 LEU H 1 43 LEU H 2.800 . 2.800 2.681 2.681 2.681 . 0 0 "[ ]" 1
380 1 42 LEU HA 1 42 LEU HG 4.000 . 4.000 3.692 3.692 3.692 . 0 0 "[ ]" 1
381 1 42 LEU HA 1 43 LEU H 4.000 . 4.000 3.468 3.468 3.468 . 0 0 "[ ]" 1
382 1 42 LEU HA 1 45 ILE H 4.000 . 4.000 4.013 4.013 4.013 0.013 1 0 "[ ]" 1
383 1 42 LEU QB 1 43 LEU H 4.900 . 4.900 3.634 3.634 3.634 . 0 0 "[ ]" 1
384 1 43 LEU H 1 43 LEU HA 2.800 . 2.800 2.935 2.935 2.935 0.135 1 0 "[ ]" 1
385 1 43 LEU HA 1 44 LEU H 4.000 . 4.000 3.554 3.554 3.554 . 0 0 "[ ]" 1
386 1 43 LEU HA 1 46 CYS H 4.000 . 4.000 3.780 3.780 3.780 . 0 0 "[ ]" 1
387 1 43 LEU HA 1 46 CYS HB2 4.000 . 4.000 3.638 3.638 3.638 . 0 0 "[ ]" 1
388 1 43 LEU HA 1 46 CYS HB3 4.000 . 4.000 3.361 3.361 3.361 . 0 0 "[ ]" 1
389 1 44 LEU H 1 44 LEU HA 2.800 . 2.800 2.859 2.859 2.859 0.059 1 0 "[ ]" 1
390 1 44 LEU H 1 44 LEU QB 3.700 . 3.700 2.363 2.363 2.363 . 0 0 "[ ]" 1
391 1 44 LEU H 1 44 LEU HG 4.000 . 4.000 1.952 1.952 1.952 . 0 0 "[ ]" 1
392 1 44 LEU HA 1 44 LEU HG 4.000 . 4.000 3.037 3.037 3.037 . 0 0 "[ ]" 1
393 1 44 LEU HA 1 45 ILE H 4.000 . 4.000 3.583 3.583 3.583 . 0 0 "[ ]" 1
394 1 44 LEU HA 1 47 ILE H 4.000 . 4.000 3.321 3.321 3.321 . 0 0 "[ ]" 1
395 1 44 LEU QB 1 45 ILE H 4.900 . 4.900 2.379 2.379 2.379 . 0 0 "[ ]" 1
396 1 44 LEU HG 1 45 ILE H 5.000 . 5.000 4.160 4.160 4.160 . 0 0 "[ ]" 1
397 1 45 ILE H 1 45 ILE HA 2.800 . 2.800 2.819 2.819 2.819 0.019 1 0 "[ ]" 1
398 1 45 ILE H 1 45 ILE HB 4.000 . 4.000 3.530 3.530 3.530 . 0 0 "[ ]" 1
399 1 45 ILE H 1 45 ILE HG12 5.000 . 5.000 1.958 1.958 1.958 . 0 0 "[ ]" 1
400 1 45 ILE H 1 45 ILE HG13 5.000 . 5.000 3.234 3.234 3.234 . 0 0 "[ ]" 1
401 1 45 ILE H 1 46 CYS H 2.800 . 2.800 2.788 2.788 2.788 . 0 0 "[ ]" 1
402 1 45 ILE HA 1 45 ILE HB 2.800 . 2.800 2.482 2.482 2.482 . 0 0 "[ ]" 1
403 1 45 ILE HA 1 45 ILE HG12 4.000 . 4.000 3.705 3.705 3.705 . 0 0 "[ ]" 1
404 1 45 ILE HA 1 46 CYS H 4.000 . 4.000 3.483 3.483 3.483 . 0 0 "[ ]" 1
405 1 45 ILE HA 1 49 VAL H 5.000 . 5.000 4.752 4.752 4.752 . 0 0 "[ ]" 1
406 1 45 ILE HB 1 46 CYS H 4.000 . 4.000 3.990 3.990 3.990 . 0 0 "[ ]" 1
407 1 45 ILE MG 1 46 CYS H 5.500 . 5.500 3.970 3.970 3.970 . 0 0 "[ ]" 1
408 1 46 CYS H 1 46 CYS HA 2.800 . 2.800 2.911 2.911 2.911 0.111 1 0 "[ ]" 1
409 1 46 CYS H 1 46 CYS HB2 4.000 . 4.000 2.559 2.559 2.559 . 0 0 "[ ]" 1
410 1 46 CYS H 1 46 CYS HB3 4.000 . 4.000 2.346 2.346 2.346 . 0 0 "[ ]" 1
411 1 46 CYS H 1 47 ILE H 2.800 . 2.800 2.423 2.423 2.423 . 0 0 "[ ]" 1
412 1 46 CYS HA 1 46 CYS HB2 2.800 . 2.800 2.450 2.450 2.450 . 0 0 "[ ]" 1
413 1 46 CYS HA 1 46 CYS HB3 2.800 . 2.800 3.003 3.003 3.003 0.203 1 0 "[ ]" 1
414 1 46 CYS HA 1 47 ILE H 4.000 . 4.000 3.498 3.498 3.498 . 0 0 "[ ]" 1
415 1 46 CYS HA 1 49 VAL H 4.000 . 4.000 3.404 3.404 3.404 . 0 0 "[ ]" 1
416 1 46 CYS HA 1 49 VAL HB 4.000 . 4.000 2.599 2.599 2.599 . 0 0 "[ ]" 1
417 1 46 CYS HA 1 50 MET H 4.000 . 4.000 3.888 3.888 3.888 . 0 0 "[ ]" 1
418 1 46 CYS HB2 1 47 ILE H 4.000 . 4.000 4.013 4.013 4.013 0.013 1 0 "[ ]" 1
419 1 47 ILE H 1 47 ILE HA 2.800 . 2.800 2.836 2.836 2.836 0.036 1 0 "[ ]" 1
420 1 47 ILE H 1 47 ILE HB 4.000 . 4.000 2.373 2.373 2.373 . 0 0 "[ ]" 1
421 1 47 ILE H 1 47 ILE QG 3.700 . 3.700 1.920 1.920 1.920 . 0 0 "[ ]" 1
422 1 47 ILE H 1 47 ILE MG 4.300 . 4.300 3.672 3.672 3.672 . 0 0 "[ ]" 1
423 1 47 ILE HA 1 47 ILE QG 3.700 . 3.700 2.891 2.891 2.891 . 0 0 "[ ]" 1
424 1 47 ILE HA 1 50 MET H 4.000 . 4.000 3.905 3.905 3.905 . 0 0 "[ ]" 1
425 1 48 ILE H 1 48 ILE HA 2.800 . 2.800 2.903 2.903 2.903 0.103 1 0 "[ ]" 1
426 1 48 ILE H 1 48 ILE HB 4.000 . 4.000 3.555 3.555 3.555 . 0 0 "[ ]" 1
427 1 48 ILE H 1 48 ILE QG 4.900 . 4.900 1.890 1.890 1.890 . 0 0 "[ ]" 1
428 1 48 ILE H 1 50 MET H 4.000 . 4.000 4.042 4.042 4.042 0.042 1 0 "[ ]" 1
429 1 48 ILE HA 1 48 ILE HB 2.800 . 2.800 2.449 2.449 2.449 . 0 0 "[ ]" 1
430 1 48 ILE HA 1 48 ILE QG 3.700 . 3.700 3.308 3.308 3.308 . 0 0 "[ ]" 1
431 1 48 ILE HA 1 49 VAL H 4.000 . 4.000 3.549 3.549 3.549 . 0 0 "[ ]" 1
432 1 48 ILE HA 1 51 LEU H 4.000 . 4.000 3.666 3.666 3.666 . 0 0 "[ ]" 1
433 1 48 ILE HB 1 49 VAL H 4.000 . 4.000 3.809 3.809 3.809 . 0 0 "[ ]" 1
434 1 49 VAL H 1 49 VAL HB 4.000 . 4.000 2.388 2.388 2.388 . 0 0 "[ ]" 1
435 1 49 VAL H 1 50 MET H 4.000 . 4.000 2.576 2.576 2.576 . 0 0 "[ ]" 1
436 1 49 VAL HA 1 50 MET H 4.000 . 4.000 3.539 3.539 3.539 . 0 0 "[ ]" 1
437 1 49 VAL HA 1 51 LEU H 4.000 . 4.000 3.787 3.787 3.787 . 0 0 "[ ]" 1
438 1 49 VAL HA 1 52 LEU H 4.000 . 4.000 3.725 3.725 3.725 . 0 0 "[ ]" 1
439 1 49 VAL HB 1 50 MET H 4.000 . 4.000 2.746 2.746 2.746 . 0 0 "[ ]" 1
440 1 49 VAL MG1 1 50 MET H 6.500 . 6.500 3.597 3.597 3.597 . 0 0 "[ ]" 1
441 1 49 VAL MG2 1 50 MET H 6.500 . 6.500 3.863 3.863 3.863 . 0 0 "[ ]" 1
442 1 50 MET H 1 50 MET HA 2.800 . 2.800 2.915 2.915 2.915 0.115 1 0 "[ ]" 1
443 1 50 MET H 1 50 MET HB2 4.000 . 4.000 2.315 2.315 2.315 . 0 0 "[ ]" 1
444 1 50 MET H 1 50 MET HB3 4.000 . 4.000 3.544 3.544 3.544 . 0 0 "[ ]" 1
445 1 50 MET H 1 50 MET HG2 5.000 . 5.000 2.247 2.247 2.247 . 0 0 "[ ]" 1
446 1 50 MET H 1 50 MET HG3 4.000 . 4.000 3.585 3.585 3.585 . 0 0 "[ ]" 1
447 1 50 MET H 1 51 LEU H 2.800 . 2.800 2.571 2.571 2.571 . 0 0 "[ ]" 1
448 1 50 MET HA 1 50 MET HB2 2.800 . 2.800 3.002 3.002 3.002 0.202 1 0 "[ ]" 1
449 1 50 MET HA 1 50 MET HB3 2.800 . 2.800 2.489 2.489 2.489 . 0 0 "[ ]" 1
450 1 50 MET HA 1 50 MET HG2 4.000 . 4.000 2.961 2.961 2.961 . 0 0 "[ ]" 1
451 1 51 LEU H 1 51 LEU HG 4.000 . 4.000 2.735 2.735 2.735 . 0 0 "[ ]" 1
452 1 51 LEU H 1 52 LEU H 2.800 . 2.800 2.019 2.019 2.019 . 0 0 "[ ]" 1
453 1 51 LEU HA 1 51 LEU HG 4.000 . 4.000 3.017 3.017 3.017 . 0 0 "[ ]" 1
454 1 52 LEU H 1 52 LEU QB 3.700 . 3.700 2.498 2.498 2.498 . 0 0 "[ ]" 1
455 1 52 LEU H 1 52 LEU HG 4.000 . 4.000 2.721 2.721 2.721 . 0 0 "[ ]" 1
456 1 52 LEU HA 1 52 LEU HG 4.000 . 4.000 3.058 3.058 3.058 . 0 0 "[ ]" 1
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