NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
379517 |
1i0u   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1i0u
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 700
_Distance_constraint_stats_list.Viol_count 112
_Distance_constraint_stats_list.Viol_total 7.594
_Distance_constraint_stats_list.Viol_max 0.229
_Distance_constraint_stats_list.Viol_rms 0.0325
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0108
_Distance_constraint_stats_list.Viol_average_violations_only 0.0678
_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 2 THR 0.181 0.107 1 0 "[ ]"
1 3 ASN 0.163 0.088 1 0 "[ ]"
1 4 GLU 0.098 0.096 1 0 "[ ]"
1 5 CYS 0.274 0.098 1 0 "[ ]"
1 6 LEU 0.240 0.084 1 0 "[ ]"
1 7 ASP 0.232 0.082 1 0 "[ ]"
1 8 ASN 0.461 0.226 1 0 "[ ]"
1 9 ASN 0.043 0.025 1 0 "[ ]"
1 10 GLY 0.225 0.102 1 0 "[ ]"
1 11 GLY 0.090 0.044 1 0 "[ ]"
1 12 CYS 0.232 0.105 1 0 "[ ]"
1 13 SER 0.088 0.088 1 0 "[ ]"
1 14 HIS 0.275 0.131 1 0 "[ ]"
1 15 VAL 0.000 0.000 . 0 "[ ]"
1 16 CYS 0.025 0.025 1 0 "[ ]"
1 17 ASN 0.031 0.031 1 0 "[ ]"
1 18 ASP 0.000 0.000 . 0 "[ ]"
1 19 LEU 0.000 0.000 . 0 "[ ]"
1 20 LYS 0.000 0.000 . 0 "[ ]"
1 21 ILE 0.034 0.034 1 0 "[ ]"
1 22 GLY 0.188 0.188 1 0 "[ ]"
1 23 TYR 0.090 0.090 1 0 "[ ]"
1 24 GLU 0.283 0.145 1 0 "[ ]"
1 25 CYS 0.216 0.200 1 0 "[ ]"
1 26 LEU 0.160 0.085 1 0 "[ ]"
1 27 CYS 0.147 0.075 1 0 "[ ]"
1 28 PRO 0.117 0.117 1 0 "[ ]"
1 29 ASP 0.245 0.117 1 0 "[ ]"
1 30 GLY 0.131 0.070 1 0 "[ ]"
1 31 PHE 0.217 0.094 1 0 "[ ]"
1 32 GLN 0.156 0.095 1 0 "[ ]"
1 33 LEU 0.000 0.000 . 0 "[ ]"
1 34 VAL 0.029 0.029 1 0 "[ ]"
1 35 ALA 0.253 0.146 1 0 "[ ]"
1 36 GLN 0.078 0.078 1 0 "[ ]"
1 37 ARG 0.000 0.000 . 0 "[ ]"
1 38 ARG 0.000 0.000 . 0 "[ ]"
1 39 CYS 0.000 0.000 . 0 "[ ]"
1 40 GLU 0.000 0.000 . 0 "[ ]"
1 41 ASP 0.076 0.076 1 0 "[ ]"
1 42 ILE 0.233 0.139 1 0 "[ ]"
1 43 ASP 0.115 0.070 1 0 "[ ]"
1 44 GLU 0.172 0.105 1 0 "[ ]"
1 45 CYS 0.391 0.124 1 0 "[ ]"
1 46 GLN 0.203 0.077 1 0 "[ ]"
1 47 ASP 0.169 0.151 1 0 "[ ]"
1 48 PRO 0.000 0.000 . 0 "[ ]"
1 49 ASP 0.043 0.024 1 0 "[ ]"
1 50 THR 0.098 0.045 1 0 "[ ]"
1 51 CYS 0.185 0.093 1 0 "[ ]"
1 52 SER 0.076 0.043 1 0 "[ ]"
1 53 GLN 0.044 0.033 1 0 "[ ]"
1 54 LEU 0.056 0.056 1 0 "[ ]"
1 55 CYS 0.047 0.047 1 0 "[ ]"
1 56 VAL 0.000 0.000 . 0 "[ ]"
1 57 ASN 0.056 0.056 1 0 "[ ]"
1 58 LEU 0.181 0.118 1 0 "[ ]"
1 59 GLU 0.331 0.213 1 0 "[ ]"
1 60 GLY 0.061 0.061 1 0 "[ ]"
1 61 GLY 0.213 0.213 1 0 "[ ]"
1 62 TYR 0.000 0.000 . 0 "[ ]"
1 63 LYS 0.308 0.224 1 0 "[ ]"
1 64 CYS 0.201 0.088 1 0 "[ ]"
1 65 GLN 0.181 0.109 1 0 "[ ]"
1 66 CYS 0.505 0.225 1 0 "[ ]"
1 67 GLU 0.091 0.091 1 0 "[ ]"
1 68 GLU 0.018 0.018 1 0 "[ ]"
1 69 GLY 0.142 0.095 1 0 "[ ]"
1 70 PHE 0.223 0.133 1 0 "[ ]"
1 71 GLN 0.206 0.097 1 0 "[ ]"
1 72 LEU 0.116 0.059 1 0 "[ ]"
1 73 ASP 0.111 0.059 1 0 "[ ]"
1 74 PRO 0.020 0.020 1 0 "[ ]"
1 75 HIS 0.032 0.020 1 0 "[ ]"
1 76 THR 0.096 0.050 1 0 "[ ]"
1 77 LYS 0.305 0.229 1 0 "[ ]"
1 78 ALA 0.033 0.033 1 0 "[ ]"
1 79 CYS 0.000 0.000 . 0 "[ ]"
1 80 LYS 0.043 0.043 1 0 "[ ]"
1 81 ALA 0.000 0.000 . 0 "[ ]"
1 82 VAL 0.075 0.051 1 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 2 THR H 1 2 THR HA 0.000 . 2.700 2.807 2.807 2.807 0.107 1 0 "[ ]" 1
2 1 2 THR H 1 2 THR HB 0.000 . 2.700 2.489 2.489 2.489 . 0 0 "[ ]" 1
3 1 2 THR HA 1 2 THR MG 0.000 . 3.700 3.214 3.214 3.214 . 0 0 "[ ]" 1
4 1 2 THR HA 1 3 ASN H 0.000 . 2.700 2.650 2.650 2.650 . 0 0 "[ ]" 1
5 1 2 THR HB 1 3 ASN H 0.000 . 3.500 3.575 3.575 3.575 0.075 1 0 "[ ]" 1
6 1 2 THR MG 1 3 ASN H 0.000 . 6.000 2.682 2.682 2.682 . 0 0 "[ ]" 1
7 1 2 THR MG 1 3 ASN HA 0.000 . 6.000 3.734 3.734 3.734 . 0 0 "[ ]" 1
8 1 2 THR MG 1 3 ASN QB 0.000 . 6.300 4.194 4.194 4.194 . 0 0 "[ ]" 1
9 1 2 THR MG 1 4 GLU H 0.000 . 3.700 2.749 2.749 2.749 . 0 0 "[ ]" 1
10 1 2 THR MG 1 23 TYR QD 0.000 . 6.500 3.930 3.930 3.930 . 0 0 "[ ]" 1
11 1 3 ASN H 1 3 ASN HB2 0.000 . 2.700 2.788 2.788 2.788 0.088 1 0 "[ ]" 1
12 1 3 ASN H 1 3 ASN HB3 0.000 . 2.700 2.561 2.561 2.561 . 0 0 "[ ]" 1
13 1 3 ASN H 1 4 GLU H 0.000 . 5.000 3.709 3.709 3.709 . 0 0 "[ ]" 1
14 1 3 ASN H 1 6 LEU HG 0.000 . 5.000 4.877 4.877 4.877 . 0 0 "[ ]" 1
15 1 3 ASN HA 1 4 GLU H 0.000 . 2.700 2.378 2.378 2.378 . 0 0 "[ ]" 1
16 1 3 ASN HA 1 5 CYS H 0.000 . 3.500 3.179 3.179 3.179 . 0 0 "[ ]" 1
17 1 3 ASN HB2 1 6 LEU MD1 0.000 . 6.000 3.374 3.374 3.374 . 0 0 "[ ]" 1
18 1 3 ASN HB3 1 6 LEU MD1 0.000 . 6.000 2.117 2.117 2.117 . 0 0 "[ ]" 1
19 1 4 GLU H 1 4 GLU HB2 0.000 . 3.500 2.848 2.848 2.848 . 0 0 "[ ]" 1
20 1 4 GLU H 1 4 GLU HB3 0.000 . 3.500 3.596 3.596 3.596 0.096 1 0 "[ ]" 1
21 1 4 GLU H 1 4 GLU HG2 0.000 . 5.000 3.677 3.677 3.677 . 0 0 "[ ]" 1
22 1 4 GLU H 1 4 GLU HG3 0.000 . 5.000 2.854 2.854 2.854 . 0 0 "[ ]" 1
23 1 4 GLU H 1 5 CYS H 0.000 . 2.700 2.701 2.701 2.701 0.001 1 0 "[ ]" 1
24 1 4 GLU HA 1 5 CYS H 0.000 . 3.500 3.355 3.355 3.355 . 0 0 "[ ]" 1
25 1 4 GLU QB 1 23 TYR QD 0.000 . 5.800 4.072 4.072 4.072 . 0 0 "[ ]" 1
26 1 5 CYS H 1 5 CYS HA 0.000 . 2.700 2.798 2.798 2.798 0.098 1 0 "[ ]" 1
27 1 5 CYS H 1 5 CYS HB2 0.000 . 3.500 2.498 2.498 2.498 . 0 0 "[ ]" 1
28 1 5 CYS H 1 5 CYS HB3 0.000 . 3.500 3.513 3.513 3.513 0.013 1 0 "[ ]" 1
29 1 5 CYS H 1 6 LEU H 0.000 . 2.700 2.503 2.503 2.503 . 0 0 "[ ]" 1
30 1 5 CYS H 1 6 LEU QB 0.000 . 5.300 4.456 4.456 4.456 . 0 0 "[ ]" 1
31 1 5 CYS H 1 6 LEU HG 0.000 . 3.500 3.584 3.584 3.584 0.084 1 0 "[ ]" 1
32 1 5 CYS H 1 6 LEU MD2 0.000 . 6.000 4.750 4.750 4.750 . 0 0 "[ ]" 1
33 1 5 CYS H 1 7 ASP H 0.000 . 5.000 4.327 4.327 4.327 . 0 0 "[ ]" 1
34 1 5 CYS HA 1 9 ASN HA 0.000 . 5.000 2.583 2.583 2.583 . 0 0 "[ ]" 1
35 1 5 CYS HA 1 10 GLY H 0.000 . 3.500 3.523 3.523 3.523 0.023 1 0 "[ ]" 1
36 1 5 CYS HB2 1 6 LEU H 0.000 . 3.500 2.417 2.417 2.417 . 0 0 "[ ]" 1
37 1 5 CYS HB3 1 6 LEU H 0.000 . 3.500 3.556 3.556 3.556 0.056 1 0 "[ ]" 1
38 1 5 CYS QB 1 6 LEU MD1 0.000 . 7.000 4.528 4.528 4.528 . 0 0 "[ ]" 1
39 1 5 CYS QB 1 6 LEU MD2 0.000 . 7.000 3.302 3.302 3.302 . 0 0 "[ ]" 1
40 1 5 CYS QB 1 10 GLY H 0.000 . 6.000 5.385 5.385 5.385 . 0 0 "[ ]" 1
41 1 5 CYS QB 1 16 CYS QB 0.000 . 5.500 3.511 3.511 3.511 . 0 0 "[ ]" 1
42 1 6 LEU H 1 6 LEU HA 0.000 . 2.700 2.748 2.748 2.748 0.048 1 0 "[ ]" 1
43 1 6 LEU H 1 6 LEU HB2 0.000 . 3.500 2.575 2.575 2.575 . 0 0 "[ ]" 1
44 1 6 LEU H 1 6 LEU HB3 0.000 . 3.500 3.535 3.535 3.535 0.035 1 0 "[ ]" 1
45 1 6 LEU H 1 6 LEU MD1 0.000 . 4.500 3.441 3.441 3.441 . 0 0 "[ ]" 1
46 1 6 LEU H 1 6 LEU MD2 0.000 . 4.500 2.982 2.982 2.982 . 0 0 "[ ]" 1
47 1 6 LEU HA 1 6 LEU MD1 0.000 . 4.500 3.830 3.830 3.830 . 0 0 "[ ]" 1
48 1 6 LEU HA 1 6 LEU MD2 0.000 . 3.700 2.026 2.026 2.026 . 0 0 "[ ]" 1
49 1 6 LEU HA 1 7 ASP H 0.000 . 3.500 3.508 3.508 3.508 0.008 1 0 "[ ]" 1
50 1 6 LEU HB2 1 7 ASP H 0.000 . 3.500 2.366 2.366 2.366 . 0 0 "[ ]" 1
51 1 6 LEU HB3 1 7 ASP H 0.000 . 3.500 3.510 3.510 3.510 0.010 1 0 "[ ]" 1
52 1 7 ASP H 1 7 ASP HB2 0.000 . 2.700 2.727 2.727 2.727 0.027 1 0 "[ ]" 1
53 1 7 ASP H 1 7 ASP HB3 0.000 . 2.700 2.498 2.498 2.498 . 0 0 "[ ]" 1
54 1 7 ASP H 1 8 ASN H 0.000 . 5.000 4.245 4.245 4.245 . 0 0 "[ ]" 1
55 1 7 ASP H 1 10 GLY H 0.000 . 5.000 5.053 5.053 5.053 0.053 1 0 "[ ]" 1
56 1 7 ASP HA 1 8 ASN H 0.000 . 2.700 2.782 2.782 2.782 0.082 1 0 "[ ]" 1
57 1 7 ASP HB3 1 8 ASN H 0.000 . 2.700 2.743 2.743 2.743 0.043 1 0 "[ ]" 1
58 1 7 ASP HB3 1 10 GLY H 0.000 . 5.000 5.010 5.010 5.010 0.010 1 0 "[ ]" 1
59 1 8 ASN H 1 8 ASN HA 0.000 . 2.700 2.752 2.752 2.752 0.052 1 0 "[ ]" 1
60 1 8 ASN H 1 8 ASN HB2 0.000 . 3.500 2.466 2.466 2.466 . 0 0 "[ ]" 1
61 1 8 ASN H 1 8 ASN HB3 0.000 . 3.500 3.558 3.558 3.558 0.058 1 0 "[ ]" 1
62 1 8 ASN H 1 8 ASN QD 0.000 . 5.300 3.670 3.670 3.670 . 0 0 "[ ]" 1
63 1 8 ASN H 1 9 ASN H 0.000 . 5.000 4.470 4.470 4.470 . 0 0 "[ ]" 1
64 1 8 ASN HA 1 8 ASN HB2 0.000 . 2.700 2.926 2.926 2.926 0.226 1 0 "[ ]" 1
65 1 8 ASN HA 1 8 ASN HB3 0.000 . 2.700 2.458 2.458 2.458 . 0 0 "[ ]" 1
66 1 8 ASN HA 1 9 ASN H 0.000 . 3.500 2.193 2.193 2.193 . 0 0 "[ ]" 1
67 1 8 ASN HB2 1 9 ASN H 0.000 . 5.000 4.216 4.216 4.216 . 0 0 "[ ]" 1
68 1 8 ASN HB2 1 11 GLY H 0.000 . 5.000 3.335 3.335 3.335 . 0 0 "[ ]" 1
69 1 8 ASN HB3 1 9 ASN H 0.000 . 5.000 3.545 3.545 3.545 . 0 0 "[ ]" 1
70 1 8 ASN HB3 1 11 GLY H 0.000 . 5.000 3.405 3.405 3.405 . 0 0 "[ ]" 1
71 1 9 ASN H 1 9 ASN HA 0.000 . 2.700 2.725 2.725 2.725 0.025 1 0 "[ ]" 1
72 1 9 ASN H 1 9 ASN HB2 0.000 . 3.500 2.344 2.344 2.344 . 0 0 "[ ]" 1
73 1 9 ASN H 1 9 ASN HB3 0.000 . 3.500 2.531 2.531 2.531 . 0 0 "[ ]" 1
74 1 9 ASN H 1 10 GLY H 0.000 . 5.000 4.167 4.167 4.167 . 0 0 "[ ]" 1
75 1 9 ASN H 1 13 SER QB 0.000 . 3.800 3.484 3.484 3.484 . 0 0 "[ ]" 1
76 1 9 ASN HA 1 10 GLY H 0.000 . 3.500 2.282 2.282 2.282 . 0 0 "[ ]" 1
77 1 9 ASN QB 1 10 GLY H 0.000 . 5.300 4.014 4.014 4.014 . 0 0 "[ ]" 1
78 1 9 ASN HB2 1 12 CYS H 0.000 . 5.000 5.018 5.018 5.018 0.018 1 0 "[ ]" 1
79 1 9 ASN HB3 1 12 CYS H 0.000 . 5.000 3.421 3.421 3.421 . 0 0 "[ ]" 1
80 1 9 ASN QD 1 12 CYS H 0.000 . 5.300 3.251 3.251 3.251 . 0 0 "[ ]" 1
81 1 9 ASN QD 1 12 CYS QB 0.000 . 6.300 3.793 3.793 3.793 . 0 0 "[ ]" 1
82 1 10 GLY H 1 10 GLY HA2 0.000 . 2.700 2.332 2.332 2.332 . 0 0 "[ ]" 1
83 1 10 GLY H 1 10 GLY HA3 0.000 . 2.700 2.802 2.802 2.802 0.102 1 0 "[ ]" 1
84 1 10 GLY H 1 11 GLY H 0.000 . 2.700 2.738 2.738 2.738 0.038 1 0 "[ ]" 1
85 1 10 GLY H 1 12 CYS H 0.000 . 5.000 4.524 4.524 4.524 . 0 0 "[ ]" 1
86 1 10 GLY HA2 1 11 GLY H 0.000 . 5.000 3.192 3.192 3.192 . 0 0 "[ ]" 1
87 1 10 GLY HA2 1 12 CYS H 0.000 . 5.000 4.842 4.842 4.842 . 0 0 "[ ]" 1
88 1 10 GLY HA2 1 23 TYR QD 0.000 . 5.500 4.184 4.184 4.184 . 0 0 "[ ]" 1
89 1 10 GLY HA3 1 11 GLY H 0.000 . 5.000 3.296 3.296 3.296 . 0 0 "[ ]" 1
90 1 10 GLY HA3 1 12 CYS H 0.000 . 5.000 4.074 4.074 4.074 . 0 0 "[ ]" 1
91 1 10 GLY HA3 1 23 TYR QD 0.000 . 5.500 5.052 5.052 5.052 . 0 0 "[ ]" 1
92 1 10 GLY QA 1 12 CYS H 0.000 . 4.500 3.873 3.873 3.873 . 0 0 "[ ]" 1
93 1 11 GLY H 1 11 GLY HA2 0.000 . 2.700 2.595 2.595 2.595 . 0 0 "[ ]" 1
94 1 11 GLY H 1 12 CYS H 0.000 . 2.700 2.361 2.361 2.361 . 0 0 "[ ]" 1
95 1 11 GLY H 1 12 CYS HB3 0.000 . 5.000 5.044 5.044 5.044 0.044 1 0 "[ ]" 1
96 1 11 GLY HA2 1 12 CYS H 0.000 . 3.500 3.509 3.509 3.509 0.009 1 0 "[ ]" 1
97 1 11 GLY HA3 1 12 CYS H 0.000 . 3.500 2.907 2.907 2.907 . 0 0 "[ ]" 1
98 1 12 CYS H 1 12 CYS HB2 0.000 . 3.500 3.605 3.605 3.605 0.105 1 0 "[ ]" 1
99 1 12 CYS H 1 12 CYS HB3 0.000 . 3.500 2.711 2.711 2.711 . 0 0 "[ ]" 1
100 1 12 CYS H 1 13 SER H 0.000 . 5.000 3.810 3.810 3.810 . 0 0 "[ ]" 1
101 1 12 CYS HA 1 13 SER H 0.000 . 3.500 3.157 3.157 3.157 . 0 0 "[ ]" 1
102 1 12 CYS HB2 1 13 SER H 0.000 . 5.000 1.953 1.953 1.953 . 0 0 "[ ]" 1
103 1 12 CYS HB3 1 13 SER H 0.000 . 5.000 3.275 3.275 3.275 . 0 0 "[ ]" 1
104 1 12 CYS HB2 1 14 HIS H 0.000 . 3.500 3.556 3.556 3.556 0.056 1 0 "[ ]" 1
105 1 13 SER H 1 14 HIS H 0.000 . 3.500 2.002 2.002 2.002 . 0 0 "[ ]" 1
106 1 13 SER HA 1 14 HIS H 0.000 . 2.700 2.788 2.788 2.788 0.088 1 0 "[ ]" 1
107 1 14 HIS H 1 14 HIS HB2 0.000 . 3.500 2.454 2.454 2.454 . 0 0 "[ ]" 1
108 1 14 HIS H 1 14 HIS HB3 0.000 . 3.500 3.631 3.631 3.631 0.131 1 0 "[ ]" 1
109 1 14 HIS H 1 15 VAL H 0.000 . 3.500 3.406 3.406 3.406 . 0 0 "[ ]" 1
110 1 14 HIS HA 1 14 HIS HD1 0.000 . 5.000 4.416 4.416 4.416 . 0 0 "[ ]" 1
111 1 14 HIS HA 1 15 VAL H 0.000 . 3.500 3.436 3.436 3.436 . 0 0 "[ ]" 1
112 1 14 HIS HB2 1 14 HIS HD1 0.000 . 3.500 2.490 2.490 2.490 . 0 0 "[ ]" 1
113 1 14 HIS HB2 1 15 VAL H 0.000 . 2.700 1.974 1.974 1.974 . 0 0 "[ ]" 1
114 1 14 HIS HB2 1 15 VAL QG 0.000 . 7.400 3.974 3.974 3.974 . 0 0 "[ ]" 1
115 1 14 HIS HB3 1 14 HIS HD1 0.000 . 3.500 3.498 3.498 3.498 . 0 0 "[ ]" 1
116 1 14 HIS HB3 1 15 VAL H 0.000 . 2.700 2.263 2.263 2.263 . 0 0 "[ ]" 1
117 1 14 HIS HB3 1 15 VAL QG 0.000 . 7.400 3.086 3.086 3.086 . 0 0 "[ ]" 1
118 1 14 HIS QB 1 27 CYS HA 0.000 . 5.300 3.183 3.183 3.183 . 0 0 "[ ]" 1
119 1 15 VAL H 1 15 VAL HB 0.000 . 2.700 2.580 2.580 2.580 . 0 0 "[ ]" 1
120 1 15 VAL H 1 26 LEU QB 0.000 . 5.300 4.309 4.309 4.309 . 0 0 "[ ]" 1
121 1 15 VAL H 1 27 CYS HA 0.000 . 5.000 4.440 4.440 4.440 . 0 0 "[ ]" 1
122 1 15 VAL HA 1 16 CYS H 0.000 . 2.700 2.089 2.089 2.089 . 0 0 "[ ]" 1
123 1 15 VAL QG 1 16 CYS H 0.000 . 5.100 3.025 3.025 3.025 . 0 0 "[ ]" 1
124 1 15 VAL QG 1 17 ASN HB2 0.000 . 5.100 2.089 2.089 2.089 . 0 0 "[ ]" 1
125 1 15 VAL QG 1 17 ASN HB3 0.000 . 5.100 3.061 3.061 3.061 . 0 0 "[ ]" 1
126 1 15 VAL QG 1 26 LEU HA 0.000 . 5.900 4.112 4.112 4.112 . 0 0 "[ ]" 1
127 1 16 CYS H 1 16 CYS HB3 0.000 . 3.500 2.676 2.676 2.676 . 0 0 "[ ]" 1
128 1 16 CYS H 1 16 CYS HB2 0.000 . 3.500 3.525 3.525 3.525 0.025 1 0 "[ ]" 1
129 1 16 CYS HA 1 17 ASN H 0.000 . 2.700 2.345 2.345 2.345 . 0 0 "[ ]" 1
130 1 16 CYS HA 1 25 CYS HA 0.000 . 5.000 3.598 3.598 3.598 . 0 0 "[ ]" 1
131 1 16 CYS HA 1 26 LEU H 0.000 . 5.000 4.583 4.583 4.583 . 0 0 "[ ]" 1
132 1 16 CYS HB3 1 17 ASN H 0.000 . 5.000 4.622 4.622 4.622 . 0 0 "[ ]" 1
133 1 17 ASN H 1 17 ASN HB2 0.000 . 3.500 2.893 2.893 2.893 . 0 0 "[ ]" 1
134 1 17 ASN H 1 17 ASN HB3 0.000 . 3.500 2.252 2.252 2.252 . 0 0 "[ ]" 1
135 1 17 ASN H 1 23 TYR QD 0.000 . 7.000 6.039 6.039 6.039 . 0 0 "[ ]" 1
136 1 17 ASN H 1 24 GLU H 0.000 . 3.500 3.470 3.470 3.470 . 0 0 "[ ]" 1
137 1 17 ASN H 1 24 GLU QG 0.000 . 5.300 4.835 4.835 4.835 . 0 0 "[ ]" 1
138 1 17 ASN H 1 25 CYS HA 0.000 . 5.000 3.658 3.658 3.658 . 0 0 "[ ]" 1
139 1 17 ASN H 1 26 LEU H 0.000 . 5.000 3.338 3.338 3.338 . 0 0 "[ ]" 1
140 1 17 ASN H 1 26 LEU MD1 0.000 . 6.000 4.249 4.249 4.249 . 0 0 "[ ]" 1
141 1 17 ASN HA 1 18 ASP H 0.000 . 2.700 1.960 1.960 1.960 . 0 0 "[ ]" 1
142 1 17 ASN HA 1 18 ASP HB2 0.000 . 5.000 4.304 4.304 4.304 . 0 0 "[ ]" 1
143 1 17 ASN HA 1 18 ASP HB3 0.000 . 5.000 4.341 4.341 4.341 . 0 0 "[ ]" 1
144 1 17 ASN HB2 1 18 ASP H 0.000 . 5.000 4.214 4.214 4.214 . 0 0 "[ ]" 1
145 1 17 ASN HB3 1 24 GLU HA 0.000 . 5.000 4.683 4.683 4.683 . 0 0 "[ ]" 1
146 1 17 ASN HD21 1 24 GLU H 0.000 . 5.000 3.666 3.666 3.666 . 0 0 "[ ]" 1
147 1 17 ASN HD21 1 26 LEU MD1 0.000 . 3.700 2.568 2.568 2.568 . 0 0 "[ ]" 1
148 1 17 ASN HD22 1 24 GLU H 0.000 . 5.000 5.031 5.031 5.031 0.031 1 0 "[ ]" 1
149 1 17 ASN HD22 1 26 LEU MD1 0.000 . 3.700 2.761 2.761 2.761 . 0 0 "[ ]" 1
150 1 18 ASP H 1 18 ASP HB2 0.000 . 2.700 2.384 2.384 2.384 . 0 0 "[ ]" 1
151 1 18 ASP H 1 18 ASP HB3 0.000 . 2.700 2.622 2.622 2.622 . 0 0 "[ ]" 1
152 1 18 ASP H 1 19 LEU H 0.000 . 5.000 4.110 4.110 4.110 . 0 0 "[ ]" 1
153 1 18 ASP H 1 26 LEU QD 0.000 . 7.400 5.355 5.355 5.355 . 0 0 "[ ]" 1
154 1 18 ASP HA 1 19 LEU H 0.000 . 2.700 2.226 2.226 2.226 . 0 0 "[ ]" 1
155 1 18 ASP HA 1 19 LEU QB 0.000 . 5.300 3.986 3.986 3.986 . 0 0 "[ ]" 1
156 1 18 ASP HA 1 23 TYR HB2 0.000 . 5.000 4.519 4.519 4.519 . 0 0 "[ ]" 1
157 1 18 ASP HA 1 23 TYR HB3 0.000 . 5.000 2.879 2.879 2.879 . 0 0 "[ ]" 1
158 1 18 ASP HA 1 23 TYR QD 0.000 . 5.500 2.043 2.043 2.043 . 0 0 "[ ]" 1
159 1 19 LEU H 1 19 LEU HB2 0.000 . 2.700 2.192 2.192 2.192 . 0 0 "[ ]" 1
160 1 19 LEU H 1 19 LEU HB3 0.000 . 2.700 2.541 2.541 2.541 . 0 0 "[ ]" 1
161 1 19 LEU H 1 19 LEU MD1 0.000 . 4.500 3.792 3.792 3.792 . 0 0 "[ ]" 1
162 1 19 LEU H 1 20 LYS H 0.000 . 5.000 4.582 4.582 4.582 . 0 0 "[ ]" 1
163 1 19 LEU H 1 23 TYR HA 0.000 . 2.700 1.872 1.872 1.872 . 0 0 "[ ]" 1
164 1 19 LEU H 1 23 TYR HB2 0.000 . 5.000 4.340 4.340 4.340 . 0 0 "[ ]" 1
165 1 19 LEU H 1 23 TYR HB3 0.000 . 3.500 3.031 3.031 3.031 . 0 0 "[ ]" 1
166 1 19 LEU H 1 23 TYR QD 0.000 . 7.000 1.885 1.885 1.885 . 0 0 "[ ]" 1
167 1 19 LEU H 1 24 GLU H 0.000 . 3.500 2.796 2.796 2.796 . 0 0 "[ ]" 1
168 1 19 LEU HA 1 20 LYS H 0.000 . 2.700 2.531 2.531 2.531 . 0 0 "[ ]" 1
169 1 19 LEU HA 1 21 ILE H 0.000 . 5.000 4.530 4.530 4.530 . 0 0 "[ ]" 1
170 1 19 LEU HB2 1 23 TYR HA 0.000 . 3.500 2.070 2.070 2.070 . 0 0 "[ ]" 1
171 1 19 LEU HB2 1 23 TYR QD 0.000 . 4.700 3.649 3.649 3.649 . 0 0 "[ ]" 1
172 1 19 LEU HB2 1 23 TYR QE 0.000 . 7.000 5.503 5.503 5.503 . 0 0 "[ ]" 1
173 1 19 LEU HB2 1 24 GLU H 0.000 . 5.000 2.939 2.939 2.939 . 0 0 "[ ]" 1
174 1 19 LEU HB3 1 23 TYR HA 0.000 . 2.500 2.157 2.157 2.157 . 0 0 "[ ]" 1
175 1 19 LEU HB3 1 23 TYR QD 0.000 . 4.700 3.100 3.100 3.100 . 0 0 "[ ]" 1
176 1 19 LEU HB3 1 23 TYR QE 0.000 . 7.000 4.462 4.462 4.462 . 0 0 "[ ]" 1
177 1 19 LEU QB 1 20 LYS H 0.000 . 3.800 3.159 3.159 3.159 . 0 0 "[ ]" 1
178 1 19 LEU QB 1 23 TYR H 0.000 . 5.300 2.994 2.994 2.994 . 0 0 "[ ]" 1
179 1 19 LEU MD1 1 24 GLU H 0.000 . 6.000 4.416 4.416 4.416 . 0 0 "[ ]" 1
180 1 19 LEU MD2 1 23 TYR H 0.000 . 4.500 3.597 3.597 3.597 . 0 0 "[ ]" 1
181 1 19 LEU MD2 1 24 GLU H 0.000 . 6.000 4.204 4.204 4.204 . 0 0 "[ ]" 1
182 1 19 LEU QD 1 20 LYS H 0.000 . 5.900 2.564 2.564 2.564 . 0 0 "[ ]" 1
183 1 19 LEU QD 1 21 ILE H 0.000 . 5.900 2.995 2.995 2.995 . 0 0 "[ ]" 1
184 1 19 LEU QD 1 23 TYR HA 0.000 . 5.900 3.180 3.180 3.180 . 0 0 "[ ]" 1
185 1 20 LYS H 1 20 LYS QB 0.000 . 3.000 2.555 2.555 2.555 . 0 0 "[ ]" 1
186 1 20 LYS H 1 20 LYS HG2 0.000 . 3.500 2.020 2.020 2.020 . 0 0 "[ ]" 1
187 1 20 LYS H 1 20 LYS HG3 0.000 . 3.500 3.243 3.243 3.243 . 0 0 "[ ]" 1
188 1 20 LYS H 1 21 ILE H 0.000 . 2.700 2.497 2.497 2.497 . 0 0 "[ ]" 1
189 1 20 LYS HA 1 21 ILE H 0.000 . 5.000 3.545 3.545 3.545 . 0 0 "[ ]" 1
190 1 20 LYS QG 1 21 ILE H 0.000 . 3.000 1.908 1.908 1.908 . 0 0 "[ ]" 1
191 1 21 ILE H 1 21 ILE HB 0.000 . 2.700 2.734 2.734 2.734 0.034 1 0 "[ ]" 1
192 1 21 ILE H 1 21 ILE MG 0.000 . 4.500 3.860 3.860 3.860 . 0 0 "[ ]" 1
193 1 21 ILE H 1 21 ILE HG12 0.000 . 5.000 4.158 4.158 4.158 . 0 0 "[ ]" 1
194 1 21 ILE H 1 21 ILE HG13 0.000 . 3.500 3.185 3.185 3.185 . 0 0 "[ ]" 1
195 1 21 ILE HA 1 22 GLY H 0.000 . 2.700 2.200 2.200 2.200 . 0 0 "[ ]" 1
196 1 21 ILE HA 1 23 TYR QD 0.000 . 5.500 5.115 5.115 5.115 . 0 0 "[ ]" 1
197 1 21 ILE HA 1 23 TYR QE 0.000 . 4.700 4.545 4.545 4.545 . 0 0 "[ ]" 1
198 1 21 ILE MG 1 22 GLY H 0.000 . 4.500 3.073 3.073 3.073 . 0 0 "[ ]" 1
199 1 22 GLY H 1 22 GLY HA2 0.000 . 2.700 2.344 2.344 2.344 . 0 0 "[ ]" 1
200 1 22 GLY H 1 22 GLY HA3 0.000 . 2.700 2.888 2.888 2.888 0.188 1 0 "[ ]" 1
201 1 22 GLY H 1 23 TYR H 0.000 . 3.500 2.325 2.325 2.325 . 0 0 "[ ]" 1
202 1 22 GLY HA2 1 23 TYR H 0.000 . 3.500 2.540 2.540 2.540 . 0 0 "[ ]" 1
203 1 22 GLY HA2 1 23 TYR QD 0.000 . 7.000 4.350 4.350 4.350 . 0 0 "[ ]" 1
204 1 22 GLY HA3 1 23 TYR H 0.000 . 3.500 3.438 3.438 3.438 . 0 0 "[ ]" 1
205 1 22 GLY HA3 1 23 TYR QD 0.000 . 7.000 5.513 5.513 5.513 . 0 0 "[ ]" 1
206 1 23 TYR H 1 23 TYR QD 0.000 . 5.500 2.789 2.789 2.789 . 0 0 "[ ]" 1
207 1 23 TYR HA 1 24 GLU H 0.000 . 2.700 2.243 2.243 2.243 . 0 0 "[ ]" 1
208 1 23 TYR HB2 1 24 GLU H 0.000 . 3.500 3.590 3.590 3.590 0.090 1 0 "[ ]" 1
209 1 23 TYR HB3 1 24 GLU H 0.000 . 3.500 2.599 2.599 2.599 . 0 0 "[ ]" 1
210 1 23 TYR QB 1 24 GLU H 0.000 . 3.020 2.542 2.542 2.542 . 0 0 "[ ]" 1
211 1 23 TYR QD 1 24 GLU H 0.000 . 4.700 3.891 3.891 3.891 . 0 0 "[ ]" 1
212 1 24 GLU H 1 24 GLU HB2 0.000 . 3.500 2.484 2.484 2.484 . 0 0 "[ ]" 1
213 1 24 GLU H 1 24 GLU HB3 0.000 . 3.500 3.645 3.645 3.645 0.145 1 0 "[ ]" 1
214 1 24 GLU H 1 25 CYS H 0.000 . 5.000 4.428 4.428 4.428 . 0 0 "[ ]" 1
215 1 24 GLU HA 1 25 CYS H 0.000 . 2.700 2.114 2.114 2.114 . 0 0 "[ ]" 1
216 1 24 GLU HB2 1 25 CYS H 0.000 . 3.500 3.517 3.517 3.517 0.017 1 0 "[ ]" 1
217 1 24 GLU HB3 1 25 CYS H 0.000 . 3.500 2.294 2.294 2.294 . 0 0 "[ ]" 1
218 1 24 GLU QG 1 25 CYS H 0.000 . 6.000 3.608 3.608 3.608 . 0 0 "[ ]" 1
219 1 25 CYS H 1 25 CYS HA 0.000 . 2.700 2.900 2.900 2.900 0.200 1 0 "[ ]" 1
220 1 25 CYS H 1 25 CYS HB2 0.000 . 3.500 3.157 3.157 3.157 . 0 0 "[ ]" 1
221 1 25 CYS H 1 25 CYS HB3 0.000 . 3.500 2.505 2.505 2.505 . 0 0 "[ ]" 1
222 1 25 CYS HA 1 26 LEU H 0.000 . 2.700 2.503 2.503 2.503 . 0 0 "[ ]" 1
223 1 25 CYS HB2 1 26 LEU H 0.000 . 5.000 4.701 4.701 4.701 . 0 0 "[ ]" 1
224 1 25 CYS HB3 1 26 LEU H 0.000 . 5.000 4.511 4.511 4.511 . 0 0 "[ ]" 1
225 1 25 CYS HB3 1 33 LEU QD 0.000 . 5.100 3.255 3.255 3.255 . 0 0 "[ ]" 1
226 1 26 LEU H 1 26 LEU HB2 0.000 . 3.500 2.738 2.738 2.738 . 0 0 "[ ]" 1
227 1 26 LEU H 1 26 LEU HB3 0.000 . 3.500 3.585 3.585 3.585 0.085 1 0 "[ ]" 1
228 1 26 LEU H 1 26 LEU HG 0.000 . 5.000 1.996 1.996 1.996 . 0 0 "[ ]" 1
229 1 26 LEU H 1 27 CYS H 0.000 . 5.000 4.437 4.437 4.437 . 0 0 "[ ]" 1
230 1 26 LEU HA 1 27 CYS H 0.000 . 2.700 2.601 2.601 2.601 . 0 0 "[ ]" 1
231 1 26 LEU HB2 1 27 CYS H 0.000 . 2.700 2.775 2.775 2.775 0.075 1 0 "[ ]" 1
232 1 26 LEU HB3 1 27 CYS H 0.000 . 2.700 2.024 2.024 2.024 . 0 0 "[ ]" 1
233 1 26 LEU HG 1 27 CYS H 0.000 . 5.000 4.662 4.662 4.662 . 0 0 "[ ]" 1
234 1 26 LEU QD 1 27 CYS H 0.000 . 5.100 3.477 3.477 3.477 . 0 0 "[ ]" 1
235 1 27 CYS H 1 27 CYS HB2 0.000 . 2.700 2.387 2.387 2.387 . 0 0 "[ ]" 1
236 1 27 CYS H 1 27 CYS HB3 0.000 . 3.500 3.572 3.572 3.572 0.072 1 0 "[ ]" 1
237 1 27 CYS H 1 33 LEU MD1 0.000 . 4.500 3.486 3.486 3.486 . 0 0 "[ ]" 1
238 1 27 CYS HA 1 28 PRO HD2 0.000 . 3.500 2.097 2.097 2.097 . 0 0 "[ ]" 1
239 1 27 CYS HA 1 28 PRO HD3 0.000 . 3.500 2.407 2.407 2.407 . 0 0 "[ ]" 1
240 1 28 PRO HA 1 29 ASP H 0.000 . 3.500 3.476 3.476 3.476 . 0 0 "[ ]" 1
241 1 28 PRO HB2 1 29 ASP H 0.000 . 3.500 2.512 2.512 2.512 . 0 0 "[ ]" 1
242 1 28 PRO HB3 1 29 ASP H 0.000 . 3.500 3.617 3.617 3.617 0.117 1 0 "[ ]" 1
243 1 29 ASP H 1 29 ASP HB2 0.000 . 3.500 3.591 3.591 3.591 0.091 1 0 "[ ]" 1
244 1 29 ASP H 1 29 ASP HB3 0.000 . 3.500 2.601 2.601 2.601 . 0 0 "[ ]" 1
245 1 29 ASP H 1 30 GLY H 0.000 . 5.000 4.468 4.468 4.468 . 0 0 "[ ]" 1
246 1 29 ASP HA 1 30 GLY H 0.000 . 3.500 2.533 2.533 2.533 . 0 0 "[ ]" 1
247 1 29 ASP HA 1 31 PHE H 0.000 . 5.000 4.582 4.582 4.582 . 0 0 "[ ]" 1
248 1 29 ASP HB2 1 30 GLY H 0.000 . 3.500 2.054 2.054 2.054 . 0 0 "[ ]" 1
249 1 29 ASP HB3 1 30 GLY H 0.000 . 3.500 3.536 3.536 3.536 0.036 1 0 "[ ]" 1
250 1 29 ASP QB 1 31 PHE H 0.000 . 5.300 3.322 3.322 3.322 . 0 0 "[ ]" 1
251 1 30 GLY H 1 30 GLY HA2 0.000 . 2.700 2.770 2.770 2.770 0.070 1 0 "[ ]" 1
252 1 30 GLY H 1 30 GLY HA3 0.000 . 2.700 2.298 2.298 2.298 . 0 0 "[ ]" 1
253 1 30 GLY H 1 31 PHE H 0.000 . 3.500 2.947 2.947 2.947 . 0 0 "[ ]" 1
254 1 30 GLY HA2 1 31 PHE H 0.000 . 3.500 3.525 3.525 3.525 0.025 1 0 "[ ]" 1
255 1 30 GLY HA3 1 31 PHE H 0.000 . 3.500 3.025 3.025 3.025 . 0 0 "[ ]" 1
256 1 31 PHE H 1 31 PHE QD 0.000 . 4.700 2.128 2.128 2.128 . 0 0 "[ ]" 1
257 1 31 PHE H 1 31 PHE HB2 0.000 . 3.500 2.423 2.423 2.423 . 0 0 "[ ]" 1
258 1 31 PHE H 1 31 PHE HB3 0.000 . 3.500 3.538 3.538 3.538 0.038 1 0 "[ ]" 1
259 1 31 PHE H 1 32 GLN H 0.000 . 5.000 4.612 4.612 4.612 . 0 0 "[ ]" 1
260 1 31 PHE H 1 59 GLU QG 0.000 . 5.300 4.833 4.833 4.833 . 0 0 "[ ]" 1
261 1 31 PHE HA 1 32 GLN H 0.000 . 2.700 2.349 2.349 2.349 . 0 0 "[ ]" 1
262 1 31 PHE HA 1 41 ASP HA 0.000 . 3.500 3.279 3.279 3.279 . 0 0 "[ ]" 1
263 1 31 PHE HA 1 42 ILE H 0.000 . 5.000 5.094 5.094 5.094 0.094 1 0 "[ ]" 1
264 1 31 PHE HB2 1 32 GLN H 0.000 . 3.500 3.560 3.560 3.560 0.060 1 0 "[ ]" 1
265 1 31 PHE HB3 1 32 GLN H 0.000 . 3.500 2.275 2.275 2.275 . 0 0 "[ ]" 1
266 1 31 PHE QD 1 32 GLN H 0.000 . 5.500 4.108 4.108 4.108 . 0 0 "[ ]" 1
267 1 31 PHE QD 1 39 CYS HA 0.000 . 7.000 5.405 5.405 5.405 . 0 0 "[ ]" 1
268 1 31 PHE QD 1 40 GLU HA 0.000 . 5.500 1.899 1.899 1.899 . 0 0 "[ ]" 1
269 1 31 PHE QD 1 40 GLU QG 0.000 . 5.100 3.340 3.340 3.340 . 0 0 "[ ]" 1
270 1 31 PHE QD 1 59 GLU HA 0.000 . 7.000 4.307 4.307 4.307 . 0 0 "[ ]" 1
271 1 31 PHE QD 1 59 GLU QG 0.000 . 6.000 3.462 3.462 3.462 . 0 0 "[ ]" 1
272 1 31 PHE QD 1 60 GLY H 0.000 . 7.000 5.337 5.337 5.337 . 0 0 "[ ]" 1
273 1 31 PHE QE 1 32 GLN H 0.000 . 7.000 5.841 5.841 5.841 . 0 0 "[ ]" 1
274 1 31 PHE QE 1 40 GLU HA 0.000 . 7.000 3.674 3.674 3.674 . 0 0 "[ ]" 1
275 1 31 PHE QE 1 41 ASP H 0.000 . 7.000 3.235 3.235 3.235 . 0 0 "[ ]" 1
276 1 31 PHE QE 1 59 GLU HA 0.000 . 7.000 2.039 2.039 2.039 . 0 0 "[ ]" 1
277 1 31 PHE QE 1 59 GLU QB 0.000 . 7.300 2.973 2.973 2.973 . 0 0 "[ ]" 1
278 1 31 PHE QE 1 59 GLU QG 0.000 . 5.000 2.392 2.392 2.392 . 0 0 "[ ]" 1
279 1 31 PHE QE 1 60 GLY H 0.000 . 5.500 3.473 3.473 3.473 . 0 0 "[ ]" 1
280 1 31 PHE QE 1 60 GLY QA 0.000 . 5.800 3.344 3.344 3.344 . 0 0 "[ ]" 1
281 1 31 PHE QE 1 61 GLY H 0.000 . 7.000 5.209 5.209 5.209 . 0 0 "[ ]" 1
282 1 31 PHE HZ 1 59 GLU HA 0.000 . 5.000 1.922 1.922 1.922 . 0 0 "[ ]" 1
283 1 31 PHE HZ 1 59 GLU HB3 0.000 . 5.000 4.131 4.131 4.131 . 0 0 "[ ]" 1
284 1 31 PHE HZ 1 59 GLU HB2 0.000 . 5.000 3.910 3.910 3.910 . 0 0 "[ ]" 1
285 1 31 PHE HZ 1 59 GLU QG 0.000 . 3.800 2.427 2.427 2.427 . 0 0 "[ ]" 1
286 1 31 PHE HZ 1 60 GLY H 0.000 . 3.500 2.227 2.227 2.227 . 0 0 "[ ]" 1
287 1 31 PHE HZ 1 60 GLY QA 0.000 . 5.300 2.987 2.987 2.987 . 0 0 "[ ]" 1
288 1 32 GLN H 1 32 GLN HB2 0.000 . 3.500 2.396 2.396 2.396 . 0 0 "[ ]" 1
289 1 32 GLN H 1 32 GLN HB3 0.000 . 3.500 3.595 3.595 3.595 0.095 1 0 "[ ]" 1
290 1 32 GLN H 1 32 GLN HG3 0.000 . 5.000 2.521 2.521 2.521 . 0 0 "[ ]" 1
291 1 32 GLN H 1 32 GLN HG2 0.000 . 5.000 3.696 3.696 3.696 . 0 0 "[ ]" 1
292 1 32 GLN H 1 39 CYS HA 0.000 . 5.000 4.779 4.779 4.779 . 0 0 "[ ]" 1
293 1 32 GLN HA 1 33 LEU H 0.000 . 2.700 2.267 2.267 2.267 . 0 0 "[ ]" 1
294 1 32 GLN QB 1 33 LEU H 0.000 . 3.800 2.689 2.689 2.689 . 0 0 "[ ]" 1
295 1 33 LEU H 1 33 LEU HB2 0.000 . 2.700 2.549 2.549 2.549 . 0 0 "[ ]" 1
296 1 33 LEU H 1 33 LEU HB3 0.000 . 2.700 2.619 2.619 2.619 . 0 0 "[ ]" 1
297 1 33 LEU H 1 33 LEU HG 0.000 . 5.000 4.521 4.521 4.521 . 0 0 "[ ]" 1
298 1 33 LEU HA 1 33 LEU HG 0.000 . 3.500 2.856 2.856 2.856 . 0 0 "[ ]" 1
299 1 33 LEU HA 1 34 VAL H 0.000 . 3.500 2.236 2.236 2.236 . 0 0 "[ ]" 1
300 1 33 LEU HA 1 40 GLU H 0.000 . 5.000 3.774 3.774 3.774 . 0 0 "[ ]" 1
301 1 33 LEU HA 1 39 CYS H 0.000 . 5.000 4.535 4.535 4.535 . 0 0 "[ ]" 1
302 1 33 LEU HG 1 34 VAL H 0.000 . 5.000 4.015 4.015 4.015 . 0 0 "[ ]" 1
303 1 33 LEU HG 1 36 GLN H 0.000 . 5.000 4.091 4.091 4.091 . 0 0 "[ ]" 1
304 1 33 LEU HG 1 38 ARG H 0.000 . 5.000 4.159 4.159 4.159 . 0 0 "[ ]" 1
305 1 33 LEU MD1 1 34 VAL H 0.000 . 6.000 3.694 3.694 3.694 . 0 0 "[ ]" 1
306 1 33 LEU MD1 1 37 ARG H 0.000 . 6.000 4.202 4.202 4.202 . 0 0 "[ ]" 1
307 1 33 LEU MD1 1 37 ARG HA 0.000 . 6.000 2.138 2.138 2.138 . 0 0 "[ ]" 1
308 1 33 LEU MD1 1 38 ARG H 0.000 . 6.000 3.542 3.542 3.542 . 0 0 "[ ]" 1
309 1 33 LEU MD1 1 39 CYS HA 0.000 . 6.000 3.089 3.089 3.089 . 0 0 "[ ]" 1
310 1 33 LEU MD2 1 36 GLN H 0.000 . 6.000 4.924 4.924 4.924 . 0 0 "[ ]" 1
311 1 33 LEU MD2 1 37 ARG H 0.000 . 6.000 4.815 4.815 4.815 . 0 0 "[ ]" 1
312 1 33 LEU MD2 1 38 ARG H 0.000 . 6.000 4.960 4.960 4.960 . 0 0 "[ ]" 1
313 1 33 LEU QD 1 37 ARG QB 0.000 . 5.800 3.642 3.642 3.642 . 0 0 "[ ]" 1
314 1 34 VAL H 1 34 VAL HB 0.000 . 3.500 2.469 2.469 2.469 . 0 0 "[ ]" 1
315 1 34 VAL HA 1 34 VAL MG1 0.000 . 3.700 2.443 2.443 2.443 . 0 0 "[ ]" 1
316 1 34 VAL HA 1 34 VAL MG2 0.000 . 3.700 2.376 2.376 2.376 . 0 0 "[ ]" 1
317 1 34 VAL HA 1 35 ALA H 0.000 . 3.500 3.529 3.529 3.529 0.029 1 0 "[ ]" 1
318 1 34 VAL HA 1 36 GLN H 0.000 . 5.000 4.265 4.265 4.265 . 0 0 "[ ]" 1
319 1 34 VAL HB 1 35 ALA H 0.000 . 5.000 2.019 2.019 2.019 . 0 0 "[ ]" 1
320 1 34 VAL QG 1 35 ALA H 0.000 . 5.900 2.587 2.587 2.587 . 0 0 "[ ]" 1
321 1 34 VAL QG 1 35 ALA HA 0.000 . 7.400 3.232 3.232 3.232 . 0 0 "[ ]" 1
322 1 35 ALA H 1 35 ALA HA 0.000 . 2.700 2.846 2.846 2.846 0.146 1 0 "[ ]" 1
323 1 35 ALA H 1 36 GLN H 0.000 . 3.500 3.578 3.578 3.578 0.078 1 0 "[ ]" 1
324 1 35 ALA HA 1 36 GLN H 0.000 . 2.700 2.358 2.358 2.358 . 0 0 "[ ]" 1
325 1 35 ALA HA 1 37 ARG H 0.000 . 5.000 4.877 4.877 4.877 . 0 0 "[ ]" 1
326 1 35 ALA MB 1 36 GLN H 0.000 . 4.500 3.647 3.647 3.647 . 0 0 "[ ]" 1
327 1 35 ALA MB 1 37 ARG H 0.000 . 6.000 4.025 4.025 4.025 . 0 0 "[ ]" 1
328 1 36 GLN H 1 36 GLN HA 0.000 . 2.700 2.304 2.304 2.304 . 0 0 "[ ]" 1
329 1 36 GLN H 1 36 GLN QG 0.000 . 3.800 2.740 2.740 2.740 . 0 0 "[ ]" 1
330 1 36 GLN H 1 37 ARG H 0.000 . 5.000 3.898 3.898 3.898 . 0 0 "[ ]" 1
331 1 36 GLN HA 1 37 ARG H 0.000 . 5.000 3.561 3.561 3.561 . 0 0 "[ ]" 1
332 1 36 GLN QB 1 37 ARG QD 0.000 . 4.800 3.629 3.629 3.629 . 0 0 "[ ]" 1
333 1 37 ARG H 1 37 ARG QB 0.000 . 3.800 2.604 2.604 2.604 . 0 0 "[ ]" 1
334 1 37 ARG H 1 38 ARG H 0.000 . 2.700 1.926 1.926 1.926 . 0 0 "[ ]" 1
335 1 37 ARG HA 1 37 ARG QD 0.000 . 3.800 2.131 2.131 2.131 . 0 0 "[ ]" 1
336 1 37 ARG HA 1 38 ARG H 0.000 . 5.000 3.258 3.258 3.258 . 0 0 "[ ]" 1
337 1 37 ARG HB2 1 37 ARG QD 0.000 . 3.800 3.369 3.369 3.369 . 0 0 "[ ]" 1
338 1 37 ARG HB3 1 37 ARG QD 0.000 . 3.800 2.469 2.469 2.469 . 0 0 "[ ]" 1
339 1 38 ARG H 1 38 ARG HB2 0.000 . 3.500 2.871 2.871 2.871 . 0 0 "[ ]" 1
340 1 38 ARG H 1 38 ARG HB3 0.000 . 3.500 2.483 2.483 2.483 . 0 0 "[ ]" 1
341 1 38 ARG HA 1 39 CYS H 0.000 . 2.700 2.067 2.067 2.067 . 0 0 "[ ]" 1
342 1 38 ARG HB2 1 38 ARG QD 0.000 . 3.800 2.961 2.961 2.961 . 0 0 "[ ]" 1
343 1 38 ARG HB3 1 38 ARG QD 0.000 . 3.800 2.513 2.513 2.513 . 0 0 "[ ]" 1
344 1 38 ARG HB2 1 39 CYS H 0.000 . 5.000 4.245 4.245 4.245 . 0 0 "[ ]" 1
345 1 38 ARG HB3 1 39 CYS H 0.000 . 5.000 4.225 4.225 4.225 . 0 0 "[ ]" 1
346 1 39 CYS HA 1 40 GLU H 0.000 . 2.700 2.133 2.133 2.133 . 0 0 "[ ]" 1
347 1 39 CYS HB2 1 40 GLU H 0.000 . 5.000 4.053 4.053 4.053 . 0 0 "[ ]" 1
348 1 39 CYS HB3 1 40 GLU H 0.000 . 5.000 3.002 3.002 3.002 . 0 0 "[ ]" 1
349 1 40 GLU H 1 40 GLU HB2 0.000 . 3.500 3.379 3.379 3.379 . 0 0 "[ ]" 1
350 1 40 GLU H 1 40 GLU HB3 0.000 . 3.500 3.068 3.068 3.068 . 0 0 "[ ]" 1
351 1 40 GLU H 1 40 GLU HG2 0.000 . 5.000 4.601 4.601 4.601 . 0 0 "[ ]" 1
352 1 40 GLU H 1 40 GLU HG3 0.000 . 5.000 4.771 4.771 4.771 . 0 0 "[ ]" 1
353 1 40 GLU H 1 41 ASP H 0.000 . 5.000 4.301 4.301 4.301 . 0 0 "[ ]" 1
354 1 40 GLU HA 1 40 GLU QG 0.000 . 3.800 2.276 2.276 2.276 . 0 0 "[ ]" 1
355 1 40 GLU HA 1 41 ASP H 0.000 . 2.700 2.255 2.255 2.255 . 0 0 "[ ]" 1
356 1 40 GLU HA 1 41 ASP HB2 0.000 . 5.000 4.254 4.254 4.254 . 0 0 "[ ]" 1
357 1 40 GLU HA 1 41 ASP HB3 0.000 . 5.000 4.382 4.382 4.382 . 0 0 "[ ]" 1
358 1 40 GLU HB2 1 41 ASP H 0.000 . 5.000 3.849 3.849 3.849 . 0 0 "[ ]" 1
359 1 40 GLU HB3 1 41 ASP H 0.000 . 5.000 3.570 3.570 3.570 . 0 0 "[ ]" 1
360 1 41 ASP H 1 41 ASP HB2 0.000 . 2.700 2.776 2.776 2.776 0.076 1 0 "[ ]" 1
361 1 41 ASP H 1 41 ASP HB3 0.000 . 2.700 2.355 2.355 2.355 . 0 0 "[ ]" 1
362 1 41 ASP HA 1 42 ILE H 0.000 . 2.700 2.342 2.342 2.342 . 0 0 "[ ]" 1
363 1 41 ASP HB3 1 42 ILE H 0.000 . 5.000 3.508 3.508 3.508 . 0 0 "[ ]" 1
364 1 41 ASP HB2 1 42 ILE H 0.000 . 5.000 3.571 3.571 3.571 . 0 0 "[ ]" 1
365 1 42 ILE H 1 42 ILE HA 0.000 . 2.700 2.839 2.839 2.839 0.139 1 0 "[ ]" 1
366 1 42 ILE H 1 42 ILE QG 0.000 . 4.500 4.015 4.015 4.015 . 0 0 "[ ]" 1
367 1 42 ILE HA 1 42 ILE QG 0.000 . 3.800 2.434 2.434 2.434 . 0 0 "[ ]" 1
368 1 42 ILE HA 1 43 ASP H 0.000 . 2.700 2.481 2.481 2.481 . 0 0 "[ ]" 1
369 1 44 GLU H 1 44 GLU HG2 0.000 . 3.500 3.605 3.605 3.605 0.105 1 0 "[ ]" 1
370 1 44 GLU HG2 1 45 CYS H 0.000 . 5.000 5.059 5.059 5.059 0.059 1 0 "[ ]" 1
371 1 44 GLU HG2 1 62 TYR QD 0.000 . 5.500 3.253 3.253 3.253 . 0 0 "[ ]" 1
372 1 44 GLU HG2 1 62 TYR QE 0.000 . 5.500 2.955 2.955 2.955 . 0 0 "[ ]" 1
373 1 44 GLU HG3 1 62 TYR QD 0.000 . 5.500 4.561 4.561 4.561 . 0 0 "[ ]" 1
374 1 44 GLU HG3 1 62 TYR QE 0.000 . 5.500 4.273 4.273 4.273 . 0 0 "[ ]" 1
375 1 44 GLU H 1 44 GLU HG3 0.000 . 3.500 3.255 3.255 3.255 . 0 0 "[ ]" 1
376 1 44 GLU HG3 1 45 CYS H 0.000 . 5.000 5.008 5.008 5.008 0.008 1 0 "[ ]" 1
377 1 43 ASP H 1 43 ASP HB2 0.000 . 2.700 2.745 2.745 2.745 0.045 1 0 "[ ]" 1
378 1 43 ASP H 1 43 ASP HB3 0.000 . 2.700 2.604 2.604 2.604 . 0 0 "[ ]" 1
379 1 43 ASP HA 1 44 GLU H 0.000 . 2.700 2.080 2.080 2.080 . 0 0 "[ ]" 1
380 1 43 ASP HA 1 45 CYS H 0.000 . 3.500 3.570 3.570 3.570 0.070 1 0 "[ ]" 1
381 1 43 ASP HB2 1 44 GLU H 0.000 . 5.000 4.426 4.426 4.426 . 0 0 "[ ]" 1
382 1 43 ASP HB3 1 44 GLU H 0.000 . 5.000 4.277 4.277 4.277 . 0 0 "[ ]" 1
383 1 43 ASP QB 1 45 CYS H 0.000 . 5.300 4.075 4.075 4.075 . 0 0 "[ ]" 1
384 1 44 GLU H 1 45 CYS H 0.000 . 2.700 2.505 2.505 2.505 . 0 0 "[ ]" 1
385 1 44 GLU H 1 62 TYR QD 0.000 . 7.000 4.571 4.571 4.571 . 0 0 "[ ]" 1
386 1 44 GLU HA 1 45 CYS H 0.000 . 5.000 3.507 3.507 3.507 . 0 0 "[ ]" 1
387 1 44 GLU HB3 1 62 TYR QD 0.000 . 5.500 3.643 3.643 3.643 . 0 0 "[ ]" 1
388 1 44 GLU HB2 1 62 TYR QE 0.000 . 5.500 3.689 3.689 3.689 . 0 0 "[ ]" 1
389 1 45 CYS H 1 45 CYS HA 0.000 . 2.700 2.824 2.824 2.824 0.124 1 0 "[ ]" 1
390 1 45 CYS H 1 45 CYS HB2 0.000 . 3.500 2.433 2.433 2.433 . 0 0 "[ ]" 1
391 1 45 CYS H 1 45 CYS HB3 0.000 . 3.500 3.552 3.552 3.552 0.052 1 0 "[ ]" 1
392 1 45 CYS H 1 45 CYS QB 0.000 . 3.000 2.393 2.393 2.393 . 0 0 "[ ]" 1
393 1 45 CYS H 1 46 GLN H 0.000 . 2.700 2.777 2.777 2.777 0.077 1 0 "[ ]" 1
394 1 45 CYS H 1 57 ASN HB3 0.000 . 5.000 4.262 4.262 4.262 . 0 0 "[ ]" 1
395 1 45 CYS HA 1 46 GLN H 0.000 . 5.000 3.442 3.442 3.442 . 0 0 "[ ]" 1
396 1 45 CYS HA 1 47 ASP H 0.000 . 5.000 4.408 4.408 4.408 . 0 0 "[ ]" 1
397 1 45 CYS QB 1 46 GLN H 0.000 . 5.300 1.909 1.909 1.909 . 0 0 "[ ]" 1
398 1 45 CYS QB 1 55 CYS H 0.000 . 5.300 4.254 4.254 4.254 . 0 0 "[ ]" 1
399 1 46 GLN H 1 46 GLN HA 0.000 . 2.700 2.736 2.736 2.736 0.036 1 0 "[ ]" 1
400 1 46 GLN H 1 46 GLN HB2 0.000 . 2.700 2.540 2.540 2.540 . 0 0 "[ ]" 1
401 1 46 GLN H 1 46 GLN HB3 0.000 . 3.500 3.571 3.571 3.571 0.071 1 0 "[ ]" 1
402 1 46 GLN H 1 46 GLN HG2 0.000 . 3.500 1.987 1.987 1.987 . 0 0 "[ ]" 1
403 1 46 GLN H 1 46 GLN HG3 0.000 . 3.500 3.465 3.465 3.465 . 0 0 "[ ]" 1
404 1 46 GLN H 1 55 CYS QB 0.000 . 5.300 4.602 4.602 4.602 . 0 0 "[ ]" 1
405 1 46 GLN HA 1 47 ASP H 0.000 . 3.500 3.503 3.503 3.503 0.003 1 0 "[ ]" 1
406 1 46 GLN HB2 1 47 ASP H 0.000 . 2.700 2.509 2.509 2.509 . 0 0 "[ ]" 1
407 1 46 GLN HB3 1 47 ASP H 0.000 . 3.500 3.515 3.515 3.515 0.015 1 0 "[ ]" 1
408 1 47 ASP H 1 47 ASP HA 0.000 . 2.700 2.851 2.851 2.851 0.151 1 0 "[ ]" 1
409 1 47 ASP H 1 47 ASP HB2 0.000 . 2.700 2.648 2.648 2.648 . 0 0 "[ ]" 1
410 1 47 ASP H 1 47 ASP HB3 0.000 . 2.700 2.455 2.455 2.455 . 0 0 "[ ]" 1
411 1 47 ASP H 1 48 PRO QD 0.000 . 6.000 4.399 4.399 4.399 . 0 0 "[ ]" 1
412 1 47 ASP HA 1 48 PRO HD2 0.000 . 2.700 2.335 2.335 2.335 . 0 0 "[ ]" 1
413 1 47 ASP HA 1 48 PRO HD3 0.000 . 2.700 2.380 2.380 2.380 . 0 0 "[ ]" 1
414 1 47 ASP HB2 1 48 PRO HD2 0.000 . 5.000 3.918 3.918 3.918 . 0 0 "[ ]" 1
415 1 47 ASP HB3 1 48 PRO HD2 0.000 . 5.000 4.178 4.178 4.178 . 0 0 "[ ]" 1
416 1 48 PRO HA 1 49 ASP H 0.000 . 2.700 2.264 2.264 2.264 . 0 0 "[ ]" 1
417 1 48 PRO QB 1 49 ASP H 0.000 . 4.500 3.868 3.868 3.868 . 0 0 "[ ]" 1
418 1 49 ASP H 1 49 ASP HB2 0.000 . 3.500 3.289 3.289 3.289 . 0 0 "[ ]" 1
419 1 49 ASP H 1 49 ASP HB3 0.000 . 2.700 2.724 2.724 2.724 0.024 1 0 "[ ]" 1
420 1 49 ASP H 1 50 THR H 0.000 . 2.700 1.872 1.872 1.872 . 0 0 "[ ]" 1
421 1 49 ASP HA 1 50 THR H 0.000 . 3.500 3.519 3.519 3.519 0.019 1 0 "[ ]" 1
422 1 49 ASP HB2 1 50 THR H 0.000 . 5.000 3.891 3.891 3.891 . 0 0 "[ ]" 1
423 1 49 ASP HB3 1 50 THR H 0.000 . 5.000 2.583 2.583 2.583 . 0 0 "[ ]" 1
424 1 50 THR H 1 50 THR HB 0.000 . 3.500 3.545 3.545 3.545 0.045 1 0 "[ ]" 1
425 1 50 THR H 1 50 THR MG 0.000 . 4.500 2.214 2.214 2.214 . 0 0 "[ ]" 1
426 1 50 THR H 1 51 CYS H 0.000 . 3.500 3.534 3.534 3.534 0.034 1 0 "[ ]" 1
427 1 50 THR HA 1 51 CYS H 0.000 . 3.500 3.466 3.466 3.466 . 0 0 "[ ]" 1
428 1 50 THR HB 1 51 CYS H 0.000 . 3.500 2.260 2.260 2.260 . 0 0 "[ ]" 1
429 1 50 THR MG 1 51 CYS H 0.000 . 4.500 3.626 3.626 3.626 . 0 0 "[ ]" 1
430 1 51 CYS H 1 51 CYS HB2 0.000 . 3.500 2.361 2.361 2.361 . 0 0 "[ ]" 1
431 1 51 CYS H 1 51 CYS HB3 0.000 . 3.500 3.593 3.593 3.593 0.093 1 0 "[ ]" 1
432 1 51 CYS H 1 52 SER H 0.000 . 5.000 4.503 4.503 4.503 . 0 0 "[ ]" 1
433 1 51 CYS H 1 55 CYS HB2 0.000 . 5.000 3.671 3.671 3.671 . 0 0 "[ ]" 1
434 1 51 CYS H 1 55 CYS HB3 0.000 . 5.000 5.047 5.047 5.047 0.047 1 0 "[ ]" 1
435 1 51 CYS HA 1 52 SER H 0.000 . 2.700 2.397 2.397 2.397 . 0 0 "[ ]" 1
436 1 51 CYS HA 1 53 GLN H 0.000 . 5.000 5.011 5.011 5.011 0.011 1 0 "[ ]" 1
437 1 51 CYS HB2 1 52 SER H 0.000 . 5.000 3.624 3.624 3.624 . 0 0 "[ ]" 1
438 1 51 CYS HB3 1 52 SER H 0.000 . 5.000 2.359 2.359 2.359 . 0 0 "[ ]" 1
439 1 52 SER H 1 52 SER HB2 0.000 . 3.500 2.479 2.479 2.479 . 0 0 "[ ]" 1
440 1 52 SER H 1 52 SER HB3 0.000 . 3.500 2.644 2.644 2.644 . 0 0 "[ ]" 1
441 1 52 SER H 1 80 LYS HA 0.000 . 5.000 5.043 5.043 5.043 0.043 1 0 "[ ]" 1
442 1 52 SER H 1 78 ALA HA 0.000 . 6.000 5.214 5.214 5.214 . 0 0 "[ ]" 1
443 1 52 SER HA 1 53 GLN H 0.000 . 3.500 3.533 3.533 3.533 0.033 1 0 "[ ]" 1
444 1 52 SER QB 1 53 GLN H 0.000 . 4.500 2.154 2.154 2.154 . 0 0 "[ ]" 1
445 1 53 GLN H 1 53 GLN QG 0.000 . 3.800 2.643 2.643 2.643 . 0 0 "[ ]" 1
446 1 53 GLN HB2 1 54 LEU H 0.000 . 2.700 1.974 1.974 1.974 . 0 0 "[ ]" 1
447 1 53 GLN HB3 1 54 LEU H 0.000 . 2.700 2.104 2.104 2.104 . 0 0 "[ ]" 1
448 1 53 GLN HB2 1 66 CYS HA 0.000 . 5.000 3.415 3.415 3.415 . 0 0 "[ ]" 1
449 1 53 GLN HB3 1 66 CYS HA 0.000 . 5.000 4.866 4.866 4.866 . 0 0 "[ ]" 1
450 1 53 GLN QG 1 66 CYS HA 0.000 . 5.300 4.815 4.815 4.815 . 0 0 "[ ]" 1
451 1 54 LEU H 1 54 LEU HB2 0.000 . 3.500 2.369 2.369 2.369 . 0 0 "[ ]" 1
452 1 54 LEU H 1 54 LEU HB3 0.000 . 3.500 3.556 3.556 3.556 0.056 1 0 "[ ]" 1
453 1 54 LEU H 1 54 LEU MD2 0.000 . 4.500 3.652 3.652 3.652 . 0 0 "[ ]" 1
454 1 54 LEU H 1 55 CYS H 0.000 . 5.000 4.388 4.388 4.388 . 0 0 "[ ]" 1
455 1 54 LEU H 1 66 CYS HA 0.000 . 5.000 3.479 3.479 3.479 . 0 0 "[ ]" 1
456 1 54 LEU HA 1 54 LEU HG 0.000 . 3.500 2.850 2.850 2.850 . 0 0 "[ ]" 1
457 1 54 LEU HA 1 55 CYS H 0.000 . 2.700 1.995 1.995 1.995 . 0 0 "[ ]" 1
458 1 54 LEU HA 1 55 CYS HB2 0.000 . 5.000 4.156 4.156 4.156 . 0 0 "[ ]" 1
459 1 54 LEU HA 1 55 CYS HB3 0.000 . 5.000 3.931 3.931 3.931 . 0 0 "[ ]" 1
460 1 54 LEU QB 1 65 GLN H 0.000 . 5.300 3.826 3.826 3.826 . 0 0 "[ ]" 1
461 1 54 LEU MD1 1 55 CYS H 0.000 . 4.500 3.849 3.849 3.849 . 0 0 "[ ]" 1
462 1 54 LEU MD2 1 66 CYS H 0.000 . 6.000 5.126 5.126 5.126 . 0 0 "[ ]" 1
463 1 54 LEU MD2 1 55 CYS H 0.000 . 3.700 2.348 2.348 2.348 . 0 0 "[ ]" 1
464 1 54 LEU MD1 1 67 GLU H 0.000 . 6.000 4.228 4.228 4.228 . 0 0 "[ ]" 1
465 1 54 LEU MD1 1 68 GLU H 0.000 . 4.500 3.202 3.202 3.202 . 0 0 "[ ]" 1
466 1 55 CYS H 1 55 CYS HB2 0.000 . 3.500 3.416 3.416 3.416 . 0 0 "[ ]" 1
467 1 55 CYS H 1 55 CYS HB3 0.000 . 3.500 2.922 2.922 2.922 . 0 0 "[ ]" 1
468 1 55 CYS HA 1 56 VAL H 0.000 . 2.700 2.658 2.658 2.658 . 0 0 "[ ]" 1
469 1 55 CYS HA 1 64 CYS HA 0.000 . 5.000 2.196 2.196 2.196 . 0 0 "[ ]" 1
470 1 55 CYS HA 1 65 GLN H 0.000 . 3.500 2.425 2.425 2.425 . 0 0 "[ ]" 1
471 1 55 CYS HB2 1 56 VAL H 0.000 . 5.000 3.659 3.659 3.659 . 0 0 "[ ]" 1
472 1 55 CYS HB3 1 56 VAL H 0.000 . 3.500 3.319 3.319 3.319 . 0 0 "[ ]" 1
473 1 56 VAL H 1 56 VAL HB 0.000 . 3.500 3.493 3.493 3.493 . 0 0 "[ ]" 1
474 1 56 VAL H 1 64 CYS HA 0.000 . 5.000 3.518 3.518 3.518 . 0 0 "[ ]" 1
475 1 56 VAL HA 1 57 ASN H 0.000 . 2.700 2.098 2.098 2.098 . 0 0 "[ ]" 1
476 1 56 VAL HA 1 57 ASN HB2 0.000 . 5.000 4.624 4.624 4.624 . 0 0 "[ ]" 1
477 1 56 VAL HA 1 57 ASN HB3 0.000 . 5.000 4.521 4.521 4.521 . 0 0 "[ ]" 1
478 1 56 VAL HB 1 57 ASN H 0.000 . 5.000 4.435 4.435 4.435 . 0 0 "[ ]" 1
479 1 56 VAL QG 1 57 ASN H 0.000 . 5.100 3.284 3.284 3.284 . 0 0 "[ ]" 1
480 1 57 ASN H 1 57 ASN HB2 0.000 . 2.700 2.689 2.689 2.689 . 0 0 "[ ]" 1
481 1 57 ASN H 1 57 ASN HB3 0.000 . 2.700 2.454 2.454 2.454 . 0 0 "[ ]" 1
482 1 57 ASN H 1 57 ASN HD21 0.000 . 6.000 4.695 4.695 4.695 . 0 0 "[ ]" 1
483 1 57 ASN H 1 57 ASN HD22 0.000 . 6.000 5.821 5.821 5.821 . 0 0 "[ ]" 1
484 1 57 ASN HA 1 58 LEU H 0.000 . 5.000 2.179 2.179 2.179 . 0 0 "[ ]" 1
485 1 57 ASN HA 1 62 TYR QD 0.000 . 7.000 4.303 4.303 4.303 . 0 0 "[ ]" 1
486 1 57 ASN HA 1 63 LYS H 0.000 . 5.000 3.692 3.692 3.692 . 0 0 "[ ]" 1
487 1 57 ASN HB2 1 58 LEU H 0.000 . 5.000 3.654 3.654 3.654 . 0 0 "[ ]" 1
488 1 57 ASN HB3 1 58 LEU H 0.000 . 3.500 3.556 3.556 3.556 0.056 1 0 "[ ]" 1
489 1 57 ASN HB3 1 58 LEU HA 0.000 . 5.000 4.636 4.636 4.636 . 0 0 "[ ]" 1
490 1 58 LEU H 1 58 LEU HG 0.000 . 3.500 3.507 3.507 3.507 0.007 1 0 "[ ]" 1
491 1 58 LEU HA 1 59 GLU H 0.000 . 2.700 2.818 2.818 2.818 0.118 1 0 "[ ]" 1
492 1 58 LEU HG 1 59 GLU H 0.000 . 3.500 2.532 2.532 2.532 . 0 0 "[ ]" 1
493 1 58 LEU HG 1 61 GLY H 0.000 . 3.500 2.306 2.306 2.306 . 0 0 "[ ]" 1
494 1 58 LEU MD1 1 61 GLY H 0.000 . 4.500 3.710 3.710 3.710 . 0 0 "[ ]" 1
495 1 58 LEU MD1 1 59 GLU H 0.000 . 4.500 2.977 2.977 2.977 . 0 0 "[ ]" 1
496 1 58 LEU MD1 1 62 TYR H 0.000 . 6.000 4.441 4.441 4.441 . 0 0 "[ ]" 1
497 1 58 LEU MD2 1 59 GLU H 0.000 . 4.500 3.851 3.851 3.851 . 0 0 "[ ]" 1
498 1 58 LEU MD2 1 63 LYS H 0.000 . 4.500 3.326 3.326 3.326 . 0 0 "[ ]" 1
499 1 58 LEU MD2 1 61 GLY H 0.000 . 4.500 3.468 3.468 3.468 . 0 0 "[ ]" 1
500 1 58 LEU MD2 1 62 TYR H 0.000 . 4.500 2.783 2.783 2.783 . 0 0 "[ ]" 1
501 1 59 GLU H 1 59 GLU HB2 0.000 . 3.500 2.610 2.610 2.610 . 0 0 "[ ]" 1
502 1 59 GLU H 1 59 GLU HB3 0.000 . 3.500 2.610 2.610 2.610 . 0 0 "[ ]" 1
503 1 59 GLU HA 1 60 GLY H 0.000 . 2.700 2.163 2.163 2.163 . 0 0 "[ ]" 1
504 1 59 GLU HA 1 61 GLY H 0.000 . 3.500 3.713 3.713 3.713 0.213 1 0 "[ ]" 1
505 1 59 GLU HB3 1 60 GLY H 0.000 . 5.000 4.470 4.470 4.470 . 0 0 "[ ]" 1
506 1 59 GLU HB2 1 60 GLY H 0.000 . 5.000 4.562 4.562 4.562 . 0 0 "[ ]" 1
507 1 59 GLU HB3 1 61 GLY H 0.000 . 6.000 3.873 3.873 3.873 . 0 0 "[ ]" 1
508 1 59 GLU HB2 1 61 GLY H 0.000 . 6.000 4.903 4.903 4.903 . 0 0 "[ ]" 1
509 1 60 GLY H 1 60 GLY HA3 0.000 . 2.700 2.761 2.761 2.761 0.061 1 0 "[ ]" 1
510 1 60 GLY H 1 60 GLY HA2 0.000 . 2.700 2.276 2.276 2.276 . 0 0 "[ ]" 1
511 1 60 GLY HA2 1 61 GLY H 0.000 . 3.500 3.272 3.272 3.272 . 0 0 "[ ]" 1
512 1 60 GLY HA2 1 62 TYR H 0.000 . 5.500 3.342 3.342 3.342 . 0 0 "[ ]" 1
513 1 60 GLY HA3 1 61 GLY H 0.000 . 3.500 3.199 3.199 3.199 . 0 0 "[ ]" 1
514 1 60 GLY HA3 1 62 TYR H 0.000 . 5.500 4.280 4.280 4.280 . 0 0 "[ ]" 1
515 1 61 GLY H 1 62 TYR H 0.000 . 5.000 2.496 2.496 2.496 . 0 0 "[ ]" 1
516 1 61 GLY QA 1 62 TYR H 0.000 . 3.000 2.847 2.847 2.847 . 0 0 "[ ]" 1
517 1 62 TYR H 1 62 TYR QD 0.000 . 5.500 2.156 2.156 2.156 . 0 0 "[ ]" 1
518 1 62 TYR HA 1 63 LYS H 0.000 . 2.700 2.199 2.199 2.199 . 0 0 "[ ]" 1
519 1 62 TYR HB2 1 63 LYS H 0.000 . 5.000 3.124 3.124 3.124 . 0 0 "[ ]" 1
520 1 62 TYR HB3 1 63 LYS H 0.000 . 5.000 4.205 4.205 4.205 . 0 0 "[ ]" 1
521 1 62 TYR QD 1 63 LYS H 0.000 . 5.500 3.878 3.878 3.878 . 0 0 "[ ]" 1
522 1 62 TYR QD 1 63 LYS HA 0.000 . 5.500 3.688 3.688 3.688 . 0 0 "[ ]" 1
523 1 62 TYR QD 1 64 CYS H 0.000 . 7.000 4.866 4.866 4.866 . 0 0 "[ ]" 1
524 1 62 TYR QE 1 63 LYS HA 0.000 . 7.000 4.679 4.679 4.679 . 0 0 "[ ]" 1
525 1 62 TYR QE 1 64 CYS H 0.000 . 7.000 5.631 5.631 5.631 . 0 0 "[ ]" 1
526 1 63 LYS H 1 63 LYS HB2 0.000 . 3.500 2.680 2.680 2.680 . 0 0 "[ ]" 1
527 1 63 LYS H 1 63 LYS HB3 0.000 . 3.500 3.724 3.724 3.724 0.224 1 0 "[ ]" 1
528 1 63 LYS H 1 63 LYS HG2 0.000 . 5.000 3.943 3.943 3.943 . 0 0 "[ ]" 1
529 1 63 LYS H 1 63 LYS HG3 0.000 . 5.000 2.942 2.942 2.942 . 0 0 "[ ]" 1
530 1 63 LYS HA 1 64 CYS H 0.000 . 2.700 2.249 2.249 2.249 . 0 0 "[ ]" 1
531 1 63 LYS HB2 1 64 CYS H 0.000 . 3.500 3.584 3.584 3.584 0.084 1 0 "[ ]" 1
532 1 63 LYS HB3 1 64 CYS H 0.000 . 3.500 2.521 2.521 2.521 . 0 0 "[ ]" 1
533 1 63 LYS HG2 1 64 CYS H 0.000 . 5.000 4.213 4.213 4.213 . 0 0 "[ ]" 1
534 1 63 LYS HG3 1 64 CYS H 0.000 . 5.000 4.922 4.922 4.922 . 0 0 "[ ]" 1
535 1 64 CYS H 1 64 CYS HB2 0.000 . 2.700 2.363 2.363 2.363 . 0 0 "[ ]" 1
536 1 64 CYS H 1 64 CYS HB3 0.000 . 3.500 3.588 3.588 3.588 0.088 1 0 "[ ]" 1
537 1 64 CYS HA 1 65 GLN H 0.000 . 2.700 2.269 2.269 2.269 . 0 0 "[ ]" 1
538 1 64 CYS HB2 1 65 GLN H 0.000 . 3.500 3.530 3.530 3.530 0.030 1 0 "[ ]" 1
539 1 64 CYS HB3 1 65 GLN H 0.000 . 3.500 2.227 2.227 2.227 . 0 0 "[ ]" 1
540 1 65 GLN HA 1 66 CYS H 0.000 . 2.700 2.743 2.743 2.743 0.043 1 0 "[ ]" 1
541 1 65 GLN HB2 1 66 CYS H 0.000 . 2.700 2.809 2.809 2.809 0.109 1 0 "[ ]" 1
542 1 65 GLN HB3 1 66 CYS H 0.000 . 2.700 1.995 1.995 1.995 . 0 0 "[ ]" 1
543 1 66 CYS H 1 66 CYS HB2 0.000 . 2.700 2.737 2.737 2.737 0.037 1 0 "[ ]" 1
544 1 66 CYS H 1 66 CYS HB3 0.000 . 3.500 3.725 3.725 3.725 0.225 1 0 "[ ]" 1
545 1 66 CYS HA 1 66 CYS HB3 0.000 . 2.700 2.352 2.352 2.352 . 0 0 "[ ]" 1
546 1 66 CYS HA 1 67 GLU H 0.000 . 2.700 2.182 2.182 2.182 . 0 0 "[ ]" 1
547 1 66 CYS HB2 1 67 GLU H 0.000 . 3.500 3.591 3.591 3.591 0.091 1 0 "[ ]" 1
548 1 66 CYS HB2 1 70 PHE QD 0.000 . 5.500 5.300 5.300 5.300 . 0 0 "[ ]" 1
549 1 66 CYS HB3 1 67 GLU H 0.000 . 3.500 2.517 2.517 2.517 . 0 0 "[ ]" 1
550 1 66 CYS HB3 1 70 PHE QD 0.000 . 4.700 3.930 3.930 3.930 . 0 0 "[ ]" 1
551 1 66 CYS QB 1 70 PHE H 0.000 . 3.800 3.307 3.307 3.307 . 0 0 "[ ]" 1
552 1 67 GLU H 1 67 GLU QB 0.000 . 3.000 2.320 2.320 2.320 . 0 0 "[ ]" 1
553 1 67 GLU H 1 68 GLU H 0.000 . 5.000 3.806 3.806 3.806 . 0 0 "[ ]" 1
554 1 67 GLU H 1 70 PHE H 0.000 . 5.000 3.657 3.657 3.657 . 0 0 "[ ]" 1
555 1 67 GLU H 1 70 PHE QB 0.000 . 4.500 2.131 2.131 2.131 . 0 0 "[ ]" 1
556 1 67 GLU H 1 70 PHE QD 0.000 . 5.500 3.348 3.348 3.348 . 0 0 "[ ]" 1
557 1 67 GLU H 1 70 PHE QE 0.000 . 7.000 4.642 4.642 4.642 . 0 0 "[ ]" 1
558 1 67 GLU HA 1 67 GLU QG 0.000 . 3.800 2.529 2.529 2.529 . 0 0 "[ ]" 1
559 1 67 GLU HA 1 68 GLU H 0.000 . 3.500 2.313 2.313 2.313 . 0 0 "[ ]" 1
560 1 67 GLU HB2 1 70 PHE QD 0.000 . 4.700 4.403 4.403 4.403 . 0 0 "[ ]" 1
561 1 67 GLU HB2 1 70 PHE QE 0.000 . 4.700 4.586 4.586 4.586 . 0 0 "[ ]" 1
562 1 67 GLU HB3 1 70 PHE QD 0.000 . 4.700 3.373 3.373 3.373 . 0 0 "[ ]" 1
563 1 67 GLU HB3 1 70 PHE QE 0.000 . 4.700 3.657 3.657 3.657 . 0 0 "[ ]" 1
564 1 67 GLU QB 1 68 GLU H 0.000 . 5.300 4.024 4.024 4.024 . 0 0 "[ ]" 1
565 1 68 GLU HA 1 69 GLY H 0.000 . 3.500 3.494 3.494 3.494 . 0 0 "[ ]" 1
566 1 68 GLU H 1 68 GLU QB 0.000 . 3.800 3.269 3.269 3.269 . 0 0 "[ ]" 1
567 1 68 GLU HB2 1 69 GLY H 0.000 . 2.700 1.932 1.932 1.932 . 0 0 "[ ]" 1
568 1 68 GLU HB3 1 69 GLY H 0.000 . 2.700 2.718 2.718 2.718 0.018 1 0 "[ ]" 1
569 1 69 GLY H 1 69 GLY HA2 0.000 . 2.700 2.795 2.795 2.795 0.095 1 0 "[ ]" 1
570 1 69 GLY H 1 69 GLY HA3 0.000 . 2.700 2.298 2.298 2.298 . 0 0 "[ ]" 1
571 1 69 GLY H 1 70 PHE H 0.000 . 2.700 2.729 2.729 2.729 0.029 1 0 "[ ]" 1
572 1 69 GLY H 1 70 PHE QD 0.000 . 7.000 3.827 3.827 3.827 . 0 0 "[ ]" 1
573 1 69 GLY HA2 1 70 PHE H 0.000 . 3.500 3.483 3.483 3.483 . 0 0 "[ ]" 1
574 1 69 GLY HA2 1 70 PHE QD 0.000 . 7.000 4.510 4.510 4.510 . 0 0 "[ ]" 1
575 1 69 GLY HA3 1 70 PHE H 0.000 . 3.500 3.054 3.054 3.054 . 0 0 "[ ]" 1
576 1 69 GLY HA3 1 70 PHE QD 0.000 . 7.000 3.298 3.298 3.298 . 0 0 "[ ]" 1
577 1 69 GLY HA3 1 82 VAL MG1 0.000 . 6.000 3.558 3.558 3.558 . 0 0 "[ ]" 1
578 1 70 PHE H 1 70 PHE HA 0.000 . 2.700 2.833 2.833 2.833 0.133 1 0 "[ ]" 1
579 1 70 PHE H 1 70 PHE HB2 0.000 . 3.500 2.233 2.233 2.233 . 0 0 "[ ]" 1
580 1 70 PHE H 1 70 PHE HB3 0.000 . 3.500 3.537 3.537 3.537 0.037 1 0 "[ ]" 1
581 1 70 PHE H 1 70 PHE QD 0.000 . 4.700 2.240 2.240 2.240 . 0 0 "[ ]" 1
582 1 70 PHE H 1 82 VAL MG1 0.000 . 6.000 4.821 4.821 4.821 . 0 0 "[ ]" 1
583 1 70 PHE HA 1 70 PHE HB3 0.000 . 2.700 2.613 2.613 2.613 . 0 0 "[ ]" 1
584 1 70 PHE HA 1 71 GLN H 0.000 . 2.700 2.315 2.315 2.315 . 0 0 "[ ]" 1
585 1 70 PHE HA 1 80 LYS H 0.000 . 5.000 3.983 3.983 3.983 . 0 0 "[ ]" 1
586 1 70 PHE HA 1 81 ALA HA 0.000 . 2.700 2.123 2.123 2.123 . 0 0 "[ ]" 1
587 1 70 PHE HA 1 81 ALA MB 0.000 . 6.000 3.863 3.863 3.863 . 0 0 "[ ]" 1
588 1 70 PHE HA 1 82 VAL H 0.000 . 2.700 2.110 2.110 2.110 . 0 0 "[ ]" 1
589 1 70 PHE HA 1 82 VAL QG 0.000 . 7.400 3.722 3.722 3.722 . 0 0 "[ ]" 1
590 1 70 PHE HB2 1 71 GLN H 0.000 . 5.000 3.865 3.865 3.865 . 0 0 "[ ]" 1
591 1 70 PHE HB2 1 82 VAL H 0.000 . 5.000 5.024 5.024 5.024 0.024 1 0 "[ ]" 1
592 1 70 PHE HB3 1 70 PHE QE 0.000 . 4.700 4.411 4.411 4.411 . 0 0 "[ ]" 1
593 1 70 PHE HB3 1 71 GLN H 0.000 . 2.700 2.653 2.653 2.653 . 0 0 "[ ]" 1
594 1 70 PHE HB3 1 82 VAL H 0.000 . 5.000 4.671 4.671 4.671 . 0 0 "[ ]" 1
595 1 70 PHE QB 1 71 GLN H 0.000 . 3.130 2.610 2.610 2.610 . 0 0 "[ ]" 1
596 1 70 PHE QD 1 71 GLN H 0.000 . 4.700 4.248 4.248 4.248 . 0 0 "[ ]" 1
597 1 70 PHE QD 1 79 CYS HA 0.000 . 7.000 4.392 4.392 4.392 . 0 0 "[ ]" 1
598 1 70 PHE QD 1 79 CYS QB 0.000 . 5.000 2.736 2.736 2.736 . 0 0 "[ ]" 1
599 1 70 PHE QD 1 80 LYS H 0.000 . 5.500 3.307 3.307 3.307 . 0 0 "[ ]" 1
600 1 70 PHE QD 1 80 LYS HA 0.000 . 4.700 2.107 2.107 2.107 . 0 0 "[ ]" 1
601 1 70 PHE QD 1 80 LYS HB2 0.000 . 4.700 4.274 4.274 4.274 . 0 0 "[ ]" 1
602 1 70 PHE QD 1 80 LYS HB3 0.000 . 7.000 4.295 4.295 4.295 . 0 0 "[ ]" 1
603 1 70 PHE QD 1 81 ALA H 0.000 . 4.700 3.372 3.372 3.372 . 0 0 "[ ]" 1
604 1 70 PHE QD 1 81 ALA HA 0.000 . 5.500 2.308 2.308 2.308 . 0 0 "[ ]" 1
605 1 70 PHE QD 1 81 ALA MB 0.000 . 5.700 3.268 3.268 3.268 . 0 0 "[ ]" 1
606 1 70 PHE QE 1 80 LYS HA 0.000 . 7.000 2.715 2.715 2.715 . 0 0 "[ ]" 1
607 1 70 PHE QE 1 80 LYS HB2 0.000 . 7.000 4.309 4.309 4.309 . 0 0 "[ ]" 1
608 1 70 PHE QE 1 80 LYS HB3 0.000 . 7.000 4.598 4.598 4.598 . 0 0 "[ ]" 1
609 1 70 PHE QE 1 81 ALA H 0.000 . 5.500 3.234 3.234 3.234 . 0 0 "[ ]" 1
610 1 70 PHE QE 1 81 ALA HA 0.000 . 5.500 3.359 3.359 3.359 . 0 0 "[ ]" 1
611 1 70 PHE QE 1 81 ALA MB 0.000 . 5.700 2.586 2.586 2.586 . 0 0 "[ ]" 1
612 1 70 PHE HZ 1 81 ALA MB 0.000 . 5.700 3.377 3.377 3.377 . 0 0 "[ ]" 1
613 1 71 GLN H 1 71 GLN HB2 0.000 . 3.500 2.495 2.495 2.495 . 0 0 "[ ]" 1
614 1 71 GLN H 1 71 GLN HB3 0.000 . 3.500 3.597 3.597 3.597 0.097 1 0 "[ ]" 1
615 1 71 GLN H 1 71 GLN QB 0.000 . 2.950 2.451 2.451 2.451 . 0 0 "[ ]" 1
616 1 71 GLN H 1 72 LEU H 0.000 . 5.000 4.334 4.334 4.334 . 0 0 "[ ]" 1
617 1 71 GLN H 1 73 ASP H 0.000 . 5.000 5.052 5.052 5.052 0.052 1 0 "[ ]" 1
618 1 71 GLN H 1 79 CYS HA 0.000 . 5.000 4.004 4.004 4.004 . 0 0 "[ ]" 1
619 1 71 GLN H 1 80 LYS H 0.000 . 2.700 2.633 2.633 2.633 . 0 0 "[ ]" 1
620 1 71 GLN H 1 82 VAL H 0.000 . 3.500 3.495 3.495 3.495 . 0 0 "[ ]" 1
621 1 71 GLN H 1 82 VAL QG 0.000 . 7.400 4.291 4.291 4.291 . 0 0 "[ ]" 1
622 1 71 GLN HA 1 71 GLN HB3 0.000 . 2.700 2.700 2.700 2.700 0.000 1 0 "[ ]" 1
623 1 71 GLN HA 1 72 LEU H 0.000 . 2.700 2.347 2.347 2.347 . 0 0 "[ ]" 1
624 1 71 GLN HA 1 72 LEU HB2 0.000 . 5.000 4.414 4.414 4.414 . 0 0 "[ ]" 1
625 1 71 GLN HA 1 72 LEU HB3 0.000 . 5.000 4.847 4.847 4.847 . 0 0 "[ ]" 1
626 1 71 GLN HB2 1 72 LEU H 0.000 . 3.500 3.557 3.557 3.557 0.057 1 0 "[ ]" 1
627 1 71 GLN HB3 1 72 LEU H 0.000 . 2.700 2.151 2.151 2.151 . 0 0 "[ ]" 1
628 1 71 GLN QB 1 72 LEU QD 0.000 . 8.400 4.895 4.895 4.895 . 0 0 "[ ]" 1
629 1 72 LEU H 1 72 LEU HB2 0.000 . 2.700 2.664 2.664 2.664 . 0 0 "[ ]" 1
630 1 72 LEU H 1 72 LEU HB3 0.000 . 2.700 2.559 2.559 2.559 . 0 0 "[ ]" 1
631 1 72 LEU H 1 72 LEU HG 0.000 . 5.000 4.484 4.484 4.484 . 0 0 "[ ]" 1
632 1 72 LEU HA 1 72 LEU MD1 0.000 . 4.500 2.011 2.011 2.011 . 0 0 "[ ]" 1
633 1 72 LEU HA 1 72 LEU MD2 0.000 . 4.500 3.852 3.852 3.852 . 0 0 "[ ]" 1
634 1 72 LEU HA 1 73 ASP H 0.000 . 2.700 2.135 2.135 2.135 . 0 0 "[ ]" 1
635 1 72 LEU HA 1 80 LYS H 0.000 . 5.000 4.589 4.589 4.589 . 0 0 "[ ]" 1
636 1 72 LEU HG 1 73 ASP H 0.000 . 3.500 3.559 3.559 3.559 0.059 1 0 "[ ]" 1
637 1 72 LEU MD1 1 73 ASP H 0.000 . 4.500 3.048 3.048 3.048 . 0 0 "[ ]" 1
638 1 72 LEU MD1 1 77 LYS H 0.000 . 6.000 4.117 4.117 4.117 . 0 0 "[ ]" 1
639 1 72 LEU MD1 1 78 ALA H 0.000 . 6.000 3.750 3.750 3.750 . 0 0 "[ ]" 1
640 1 72 LEU QD 1 77 LYS HA 0.000 . 5.900 2.179 2.179 2.179 . 0 0 "[ ]" 1
641 1 72 LEU QD 1 79 CYS HA 0.000 . 7.400 3.962 3.962 3.962 . 0 0 "[ ]" 1
642 1 73 ASP H 1 73 ASP HB2 0.000 . 2.700 2.635 2.635 2.635 . 0 0 "[ ]" 1
643 1 73 ASP H 1 73 ASP HB3 0.000 . 2.700 2.568 2.568 2.568 . 0 0 "[ ]" 1
644 1 73 ASP H 1 77 LYS H 0.000 . 5.000 4.788 4.788 4.788 . 0 0 "[ ]" 1
645 1 73 ASP H 1 78 ALA H 0.000 . 5.000 3.970 3.970 3.970 . 0 0 "[ ]" 1
646 1 73 ASP H 1 80 LYS H 0.000 . 5.000 4.014 4.014 4.014 . 0 0 "[ ]" 1
647 1 73 ASP H 1 80 LYS QG 0.000 . 5.300 3.702 3.702 3.702 . 0 0 "[ ]" 1
648 1 73 ASP HA 1 74 PRO HD2 0.000 . 3.500 2.330 2.330 2.330 . 0 0 "[ ]" 1
649 1 73 ASP HA 1 74 PRO HD3 0.000 . 3.500 2.322 2.322 2.322 . 0 0 "[ ]" 1
650 1 73 ASP HB3 1 76 THR H 0.000 . 5.000 4.780 4.780 4.780 . 0 0 "[ ]" 1
651 1 73 ASP HB3 1 76 THR HB 0.000 . 5.000 4.185 4.185 4.185 . 0 0 "[ ]" 1
652 1 73 ASP HB3 1 78 ALA H 0.000 . 3.500 3.159 3.159 3.159 . 0 0 "[ ]" 1
653 1 73 ASP HB3 1 78 ALA MB 0.000 . 4.500 3.480 3.480 3.480 . 0 0 "[ ]" 1
654 1 74 PRO HA 1 75 HIS H 0.000 . 3.500 2.324 2.324 2.324 . 0 0 "[ ]" 1
655 1 74 PRO HB2 1 75 HIS H 0.000 . 2.700 2.586 2.586 2.586 . 0 0 "[ ]" 1
656 1 74 PRO HG2 1 75 HIS H 0.000 . 5.000 4.284 4.284 4.284 . 0 0 "[ ]" 1
657 1 74 PRO HG3 1 75 HIS H 0.000 . 5.000 5.020 5.020 5.020 0.020 1 0 "[ ]" 1
658 1 74 PRO QG 1 75 HIS HD1 0.000 . 3.800 2.140 2.140 2.140 . 0 0 "[ ]" 1
659 1 75 HIS H 1 75 HIS HA 0.000 . 2.700 2.327 2.327 2.327 . 0 0 "[ ]" 1
660 1 75 HIS H 1 75 HIS QB 0.000 . 3.800 3.420 3.420 3.420 . 0 0 "[ ]" 1
661 1 75 HIS H 1 76 THR H 0.000 . 2.700 2.712 2.712 2.712 0.012 1 0 "[ ]" 1
662 1 75 HIS HA 1 75 HIS HD1 0.000 . 5.000 4.000 4.000 4.000 . 0 0 "[ ]" 1
663 1 75 HIS HA 1 76 THR H 0.000 . 5.000 3.185 3.185 3.185 . 0 0 "[ ]" 1
664 1 75 HIS HA 1 76 THR MG 0.000 . 6.000 4.308 4.308 4.308 . 0 0 "[ ]" 1
665 1 75 HIS QB 1 76 THR H 0.000 . 3.800 3.401 3.401 3.401 . 0 0 "[ ]" 1
666 1 75 HIS QB 1 76 THR MG 0.000 . 4.800 2.736 2.736 2.736 . 0 0 "[ ]" 1
667 1 76 THR H 1 76 THR MG 0.000 . 4.500 2.956 2.956 2.956 . 0 0 "[ ]" 1
668 1 76 THR H 1 77 LYS H 0.000 . 2.700 1.698 1.698 1.698 . 0 0 "[ ]" 1
669 1 76 THR HA 1 76 THR MG 0.000 . 3.700 2.500 2.500 2.500 . 0 0 "[ ]" 1
670 1 76 THR HA 1 77 LYS H 0.000 . 3.500 3.408 3.408 3.408 . 0 0 "[ ]" 1
671 1 76 THR HA 1 78 ALA H 0.000 . 5.000 4.090 4.090 4.090 . 0 0 "[ ]" 1
672 1 76 THR HB 1 77 LYS H 0.000 . 3.500 3.550 3.550 3.550 0.050 1 0 "[ ]" 1
673 1 76 THR HB 1 78 ALA H 0.000 . 2.700 2.733 2.733 2.733 0.033 1 0 "[ ]" 1
674 1 77 LYS H 1 77 LYS HA 0.000 . 2.700 2.338 2.338 2.338 . 0 0 "[ ]" 1
675 1 77 LYS H 1 77 LYS HB2 0.000 . 3.500 3.526 3.526 3.526 0.026 1 0 "[ ]" 1
676 1 77 LYS H 1 77 LYS QG 0.000 . 3.800 2.742 2.742 2.742 . 0 0 "[ ]" 1
677 1 77 LYS H 1 78 ALA H 0.000 . 2.700 2.510 2.510 2.510 . 0 0 "[ ]" 1
678 1 77 LYS HA 1 77 LYS HB2 0.000 . 2.700 2.929 2.929 2.929 0.229 1 0 "[ ]" 1
679 1 77 LYS HA 1 77 LYS HB3 0.000 . 2.700 2.442 2.442 2.442 . 0 0 "[ ]" 1
680 1 77 LYS HA 1 78 ALA H 0.000 . 3.500 3.053 3.053 3.053 . 0 0 "[ ]" 1
681 1 77 LYS HA 1 78 ALA MB 0.000 . 6.530 4.758 4.758 4.758 . 0 0 "[ ]" 1
682 1 77 LYS HB2 1 78 ALA H 0.000 . 5.000 3.779 3.779 3.779 . 0 0 "[ ]" 1
683 1 77 LYS HB3 1 78 ALA H 0.000 . 5.000 4.403 4.403 4.403 . 0 0 "[ ]" 1
684 1 78 ALA H 1 79 CYS H 0.000 . 5.000 4.566 4.566 4.566 . 0 0 "[ ]" 1
685 1 78 ALA HA 1 79 CYS H 0.000 . 3.500 2.306 2.306 2.306 . 0 0 "[ ]" 1
686 1 78 ALA MB 1 79 CYS H 0.000 . 3.700 2.674 2.674 2.674 . 0 0 "[ ]" 1
687 1 79 CYS H 1 79 CYS QB 0.000 . 3.800 2.374 2.374 2.374 . 0 0 "[ ]" 1
688 1 79 CYS H 1 80 LYS H 0.000 . 5.000 4.546 4.546 4.546 . 0 0 "[ ]" 1
689 1 79 CYS HA 1 80 LYS H 0.000 . 2.700 2.073 2.073 2.073 . 0 0 "[ ]" 1
690 1 79 CYS QB 1 80 LYS H 0.000 . 3.800 2.754 2.754 2.754 . 0 0 "[ ]" 1
691 1 80 LYS H 1 80 LYS QB 0.000 . 3.800 3.288 3.288 3.288 . 0 0 "[ ]" 1
692 1 80 LYS H 1 80 LYS QG 0.000 . 3.800 2.510 2.510 2.510 . 0 0 "[ ]" 1
693 1 80 LYS HA 1 81 ALA H 0.000 . 2.700 2.380 2.380 2.380 . 0 0 "[ ]" 1
694 1 80 LYS QB 1 81 ALA H 0.000 . 3.800 2.335 2.335 2.335 . 0 0 "[ ]" 1
695 1 80 LYS QG 1 81 ALA H 0.000 . 5.300 3.641 3.641 3.641 . 0 0 "[ ]" 1
696 1 81 ALA HA 1 82 VAL QG 0.000 . 7.400 3.641 3.641 3.641 . 0 0 "[ ]" 1
697 1 82 VAL H 1 82 VAL HA 0.000 . 2.700 2.751 2.751 2.751 0.051 1 0 "[ ]" 1
698 1 82 VAL H 1 82 VAL HB 0.000 . 2.700 2.443 2.443 2.443 . 0 0 "[ ]" 1
699 1 82 VAL H 1 82 VAL MG1 0.000 . 4.500 2.182 2.182 2.182 . 0 0 "[ ]" 1
700 1 82 VAL H 1 82 VAL MG2 0.000 . 4.500 3.774 3.774 3.774 . 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 30
_Distance_constraint_stats_list.Viol_count 19
_Distance_constraint_stats_list.Viol_total 10.504
_Distance_constraint_stats_list.Viol_max 2.170
_Distance_constraint_stats_list.Viol_rms 0.6438
_Distance_constraint_stats_list.Viol_average_all_restraints 0.3501
_Distance_constraint_stats_list.Viol_average_violations_only 0.5528
_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 7 ASP 1.235 0.707 1 1 [+]
1 8 ASN 1.235 0.707 1 1 [+]
1 17 ASN 0.084 0.065 1 0 "[ ]"
1 24 GLU 0.084 0.065 1 0 "[ ]"
1 29 ASP 3.257 1.746 1 1 [+]
1 31 PHE 3.257 1.746 1 1 [+]
1 32 GLN 0.095 0.095 1 0 "[ ]"
1 34 VAL 0.007 0.007 1 0 "[ ]"
1 36 GLN 0.007 0.007 1 0 "[ ]"
1 40 GLU 0.095 0.095 1 0 "[ ]"
1 41 ASP 1.287 0.999 1 1 [+]
1 42 ILE 1.287 0.999 1 1 [+]
1 43 ASP 4.050 2.170 1 1 [+]
1 45 CYS 4.050 2.170 1 1 [+]
1 56 VAL 0.063 0.063 1 0 "[ ]"
1 57 ASN 0.013 0.013 1 0 "[ ]"
1 58 LEU 0.013 0.013 1 0 "[ ]"
1 63 LYS 0.063 0.063 1 0 "[ ]"
1 67 GLU 0.228 0.126 1 0 "[ ]"
1 69 GLY 0.291 0.126 1 0 "[ ]"
1 71 GLN 0.122 0.100 1 0 "[ ]"
1 72 LEU 0.122 0.100 1 0 "[ ]"
1 82 VAL 0.063 0.063 1 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 32 GLN H 1 40 GLU O 1.900 . 2.000 2.095 2.095 2.095 0.095 1 0 "[ ]" 2
2 1 32 GLN N 1 40 GLU O 2.800 2.700 3.000 2.974 2.974 2.974 . 0 0 "[ ]" 2
3 1 69 GLY O 1 82 VAL H 1.900 . 2.000 2.063 2.063 2.063 0.063 1 0 "[ ]" 2
4 1 69 GLY O 1 82 VAL N 2.800 2.700 3.000 2.985 2.985 2.985 . 0 0 "[ ]" 2
5 1 7 ASP OD2 1 8 ASN H 1.900 . 2.000 2.707 2.707 2.707 0.707 1 1 [+] 2
6 1 7 ASP OD2 1 8 ASN N 2.800 2.700 3.000 3.528 3.528 3.528 0.528 1 1 [+] 2
7 1 34 VAL O 1 36 GLN H 1.900 . 2.000 2.007 2.007 2.007 0.007 1 0 "[ ]" 2
8 1 34 VAL O 1 36 GLN N 2.800 2.700 3.000 2.901 2.901 2.901 . 0 0 "[ ]" 2
9 1 32 GLN O 1 40 GLU H 1.900 . 2.000 1.919 1.919 1.919 . 0 0 "[ ]" 2
10 1 32 GLN O 1 40 GLU N 2.800 2.700 3.000 2.859 2.859 2.859 . 0 0 "[ ]" 2
11 1 43 ASP OD2 1 45 CYS H 1.900 . 2.000 4.170 4.170 4.170 2.170 1 1 [+] 2
12 1 43 ASP OD2 1 45 CYS N 2.800 2.700 3.000 4.879 4.879 4.879 1.879 1 1 [+] 2
13 1 29 ASP OD1 1 31 PHE H 1.900 . 2.000 3.746 3.746 3.746 1.746 1 1 [+] 2
14 1 29 ASP OD1 1 31 PHE N 2.800 2.700 3.000 4.511 4.511 4.511 1.511 1 1 [+] 2
15 1 67 GLU O 1 69 GLY H 1.900 . 2.000 2.102 2.102 2.102 0.102 1 0 "[ ]" 2
16 1 67 GLU O 1 69 GLY N 2.800 2.700 3.000 2.574 2.574 2.574 0.126 1 0 "[ ]" 2
17 1 56 VAL H 1 63 LYS O 1.900 . 2.000 1.962 1.962 1.962 . 0 0 "[ ]" 2
18 1 56 VAL N 1 63 LYS O 2.800 2.700 3.000 2.738 2.738 2.738 . 0 0 "[ ]" 2
19 1 56 VAL O 1 63 LYS H 1.900 . 2.000 2.063 2.063 2.063 0.063 1 0 "[ ]" 2
20 1 56 VAL O 1 63 LYS N 2.800 2.700 3.000 2.989 2.989 2.989 . 0 0 "[ ]" 2
21 1 17 ASN H 1 24 GLU O 1.900 . 2.000 2.065 2.065 2.065 0.065 1 0 "[ ]" 2
22 1 17 ASN N 1 24 GLU O 2.800 2.700 3.000 2.947 2.947 2.947 . 0 0 "[ ]" 2
23 1 17 ASN O 1 24 GLU H 1.900 . 2.000 2.019 2.019 2.019 0.019 1 0 "[ ]" 2
24 1 17 ASN O 1 24 GLU N 2.800 2.700 3.000 2.960 2.960 2.960 . 0 0 "[ ]" 2
25 1 57 ASN OD1 1 58 LEU H 1.900 . 2.000 2.013 2.013 2.013 0.013 1 0 "[ ]" 2
26 1 57 ASN OD1 1 58 LEU N 2.800 2.700 3.000 2.798 2.798 2.798 . 0 0 "[ ]" 2
27 1 71 GLN OE1 1 72 LEU H 1.900 . 2.000 2.100 2.100 2.100 0.100 1 0 "[ ]" 2
28 1 71 GLN OE1 1 72 LEU N 2.800 2.700 3.000 3.023 3.023 3.023 0.023 1 0 "[ ]" 2
29 1 41 ASP OD2 1 42 ILE H 1.900 . 2.000 2.999 2.999 2.999 0.999 1 1 [+] 2
30 1 41 ASP OD2 1 42 ILE N 2.800 2.700 3.000 3.288 3.288 3.288 0.288 1 0 "[ ]" 2
stop_
save_
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