NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
408309 |
1yva   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1yva
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 635
_Distance_constraint_stats_list.Viol_count 831
_Distance_constraint_stats_list.Viol_total 1529.586
_Distance_constraint_stats_list.Viol_max 1.059
_Distance_constraint_stats_list.Viol_rms 0.0438
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0060
_Distance_constraint_stats_list.Viol_average_violations_only 0.0920
_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 THR 0.217 0.039 19 0 "[ . 1 . 2]"
1 2 THR 0.044 0.036 18 0 "[ . 1 . 2]"
1 3 CYS 0.063 0.034 16 0 "[ . 1 . 2]"
1 4 CYS 0.293 0.086 5 0 "[ . 1 . 2]"
1 5 PRO 16.985 1.059 15 17 "[* ***********+-***2]"
1 6 SER 1.815 0.361 19 0 "[ . 1 . 2]"
1 7 ILE 0.500 0.067 15 0 "[ . 1 . 2]"
1 8 VAL 0.688 0.082 3 0 "[ . 1 . 2]"
1 9 ALA 16.820 1.059 15 17 "[* ***********+-***2]"
1 10 ARG 4.051 0.161 17 0 "[ . 1 . 2]"
1 11 SER 0.703 0.083 4 0 "[ . 1 . 2]"
1 12 ASN 0.427 0.082 3 0 "[ . 1 . 2]"
1 13 PHE 1.015 0.124 12 0 "[ . 1 . 2]"
1 14 ASN 1.276 0.158 13 0 "[ . 1 . 2]"
1 15 VAL 0.235 0.158 13 0 "[ . 1 . 2]"
1 16 CYS 1.278 0.141 16 0 "[ . 1 . 2]"
1 17 ARG 3.581 0.200 12 0 "[ . 1 . 2]"
1 18 LEU 3.944 0.201 6 0 "[ . 1 . 2]"
1 19 PRO 1.933 0.180 5 0 "[ . 1 . 2]"
1 20 GLY 0.085 0.029 8 0 "[ . 1 . 2]"
1 21 THR 17.687 0.295 9 0 "[ . 1 . 2]"
1 22 PRO 14.190 0.295 9 0 "[ . 1 . 2]"
1 23 GLU 6.787 0.229 12 0 "[ . 1 . 2]"
1 24 ALA 0.287 0.107 5 0 "[ . 1 . 2]"
1 25 LEU 3.745 0.169 15 0 "[ . 1 . 2]"
1 26 CYS 1.119 0.101 5 0 "[ . 1 . 2]"
1 27 ALA 7.474 0.427 6 0 "[ . 1 . 2]"
1 28 THR 7.034 0.427 6 0 "[ . 1 . 2]"
1 29 TYR 1.308 0.193 13 0 "[ . 1 . 2]"
1 30 THR 2.108 0.394 3 0 "[ . 1 . 2]"
1 31 GLY 0.102 0.033 8 0 "[ . 1 . 2]"
1 32 CYS 0.409 0.094 20 0 "[ . 1 . 2]"
1 33 ILE 0.410 0.059 16 0 "[ . 1 . 2]"
1 34 ILE 1.855 0.143 3 0 "[ . 1 . 2]"
1 35 ILE 0.832 0.130 8 0 "[ . 1 . 2]"
1 36 PRO 0.115 0.046 15 0 "[ . 1 . 2]"
1 37 GLY 2.396 0.150 12 0 "[ . 1 . 2]"
1 38 ALA 3.008 0.157 1 0 "[ . 1 . 2]"
1 39 THR 6.245 0.355 14 0 "[ . 1 . 2]"
1 40 CYS 6.502 0.355 14 0 "[ . 1 . 2]"
1 41 PRO 0.143 0.048 18 0 "[ . 1 . 2]"
1 42 GLY 0.342 0.071 12 0 "[ . 1 . 2]"
1 43 ASP 1.078 0.060 18 0 "[ . 1 . 2]"
1 44 TYR 0.746 0.060 18 0 "[ . 1 . 2]"
1 45 ALA 1.086 0.078 7 0 "[ . 1 . 2]"
1 46 ASN 0.420 0.078 7 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 THR HA 1 1 THR MG 3.000 . 3.600 2.460 2.238 2.568 . 0 0 "[ . 1 . 2]" 1
2 1 1 THR HA 1 2 THR H 3.000 . 3.000 2.296 2.199 2.453 . 0 0 "[ . 1 . 2]" 1
3 1 1 THR MG 1 2 THR H 3.000 . 4.000 2.404 1.823 3.215 . 0 0 "[ . 1 . 2]" 1
4 1 1 THR HB 1 2 THR H 5.000 . 5.000 4.159 3.671 4.492 . 0 0 "[ . 1 . 2]" 1
5 1 1 THR MG 1 3 CYS H 5.000 . 6.000 4.616 3.687 4.898 . 0 0 "[ . 1 . 2]" 1
6 1 1 THR HB 1 35 ILE H 5.000 . 5.000 3.671 2.614 4.673 . 0 0 "[ . 1 . 2]" 1
7 1 1 THR HA 1 35 ILE H 5.000 . 5.000 4.931 4.643 5.031 0.031 12 0 "[ . 1 . 2]" 1
8 1 1 THR HB 1 35 ILE QG 5.000 . 6.000 2.953 1.902 4.374 . 0 0 "[ . 1 . 2]" 1
9 1 1 THR HB 1 35 ILE MD 5.000 . 6.000 2.741 1.761 3.898 0.039 19 0 "[ . 1 . 2]" 1
10 1 1 THR HB 1 37 GLY H 5.000 . 5.000 3.421 2.111 4.613 . 0 0 "[ . 1 . 2]" 1
11 1 1 THR MG 1 38 ALA H 5.000 . 6.000 3.980 2.184 4.831 . 0 0 "[ . 1 . 2]" 1
12 1 1 THR MG 1 38 ALA HA 5.000 . 6.000 3.296 2.277 4.912 . 0 0 "[ . 1 . 2]" 1
13 1 2 THR H 1 2 THR HA 3.000 . 3.000 2.979 2.925 3.002 0.002 15 0 "[ . 1 . 2]" 1
14 1 2 THR H 1 2 THR HB 3.000 . 3.000 2.630 2.148 3.001 0.001 8 0 "[ . 1 . 2]" 1
15 1 2 THR H 1 2 THR MG 4.000 . 5.000 3.352 2.054 3.918 . 0 0 "[ . 1 . 2]" 1
16 1 2 THR HA 1 2 THR MG 3.000 . 3.600 2.492 1.919 3.168 . 0 0 "[ . 1 . 2]" 1
17 1 2 THR HA 1 3 CYS H 3.000 . 3.000 2.385 2.207 2.565 . 0 0 "[ . 1 . 2]" 1
18 1 2 THR HB 1 3 CYS H 5.000 . 5.000 3.835 2.998 4.358 . 0 0 "[ . 1 . 2]" 1
19 1 2 THR MG 1 3 CYS H 3.000 . 4.000 2.488 1.815 3.305 . 0 0 "[ . 1 . 2]" 1
20 1 2 THR MG 1 13 PHE QE 3.000 . 5.400 2.324 1.764 3.110 0.036 18 0 "[ . 1 . 2]" 1
21 1 2 THR HA 1 34 ILE HA 4.000 . 4.000 2.366 1.827 3.051 . 0 0 "[ . 1 . 2]" 1
22 1 2 THR H 1 35 ILE MD 5.000 . 6.000 4.520 3.859 4.838 . 0 0 "[ . 1 . 2]" 1
23 1 2 THR HA 1 35 ILE MD 5.000 . 6.000 4.117 2.789 4.933 . 0 0 "[ . 1 . 2]" 1
24 1 3 CYS H 1 3 CYS HA 3.000 . 3.000 2.972 2.949 3.004 0.004 15 0 "[ . 1 . 2]" 1
25 1 3 CYS HA 1 4 CYS H 4.000 . 4.000 2.262 2.206 2.372 . 0 0 "[ . 1 . 2]" 1
26 1 3 CYS HB3 1 4 CYS H 5.000 . 5.000 3.753 2.828 4.178 . 0 0 "[ . 1 . 2]" 1
27 1 3 CYS HB2 1 4 CYS H 5.000 . 5.000 4.396 3.116 4.655 . 0 0 "[ . 1 . 2]" 1
28 1 3 CYS H 1 33 ILE H 4.000 . 4.000 3.038 2.338 4.022 0.022 3 0 "[ . 1 . 2]" 1
29 1 3 CYS H 1 33 ILE HB 5.000 . 6.000 5.448 5.032 5.981 . 0 0 "[ . 1 . 2]" 1
30 1 3 CYS H 1 33 ILE QG 5.000 . 6.000 3.272 2.447 3.964 . 0 0 "[ . 1 . 2]" 1
31 1 3 CYS H 1 33 ILE MD 5.000 . 6.000 4.338 3.355 4.997 . 0 0 "[ . 1 . 2]" 1
32 1 3 CYS HB3 1 33 ILE HG13 5.000 . 5.000 3.663 2.385 4.728 . 0 0 "[ . 1 . 2]" 1
33 1 3 CYS HB3 1 33 ILE HG12 5.000 . 5.000 4.141 2.848 4.991 . 0 0 "[ . 1 . 2]" 1
34 1 3 CYS HB3 1 33 ILE MD 5.000 . 6.000 3.487 2.509 4.790 . 0 0 "[ . 1 . 2]" 1
35 1 3 CYS HB2 1 33 ILE HG13 5.000 . 5.000 2.926 1.890 4.793 . 0 0 "[ . 1 . 2]" 1
36 1 3 CYS HB2 1 33 ILE HG12 5.000 . 5.000 3.843 2.086 4.945 . 0 0 "[ . 1 . 2]" 1
37 1 3 CYS HB2 1 33 ILE MD 5.000 . 6.000 3.101 2.318 4.526 . 0 0 "[ . 1 . 2]" 1
38 1 3 CYS H 1 34 ILE HA 5.000 . 5.000 3.562 2.556 4.296 . 0 0 "[ . 1 . 2]" 1
39 1 3 CYS H 1 34 ILE MD 5.000 . 6.000 4.779 3.831 5.039 . 0 0 "[ . 1 . 2]" 1
40 1 3 CYS QB 1 40 CYS QB 5.000 . 7.000 2.975 1.766 4.452 0.034 16 0 "[ . 1 . 2]" 1
41 1 3 CYS QB 1 44 TYR QB 5.000 . 7.000 2.430 1.940 2.847 . 0 0 "[ . 1 . 2]" 1
42 1 4 CYS H 1 4 CYS HA 3.000 . 3.000 2.989 2.970 3.003 0.003 20 0 "[ . 1 . 2]" 1
43 1 4 CYS H 1 5 PRO QD 5.000 . 6.000 4.341 4.092 4.402 . 0 0 "[ . 1 . 2]" 1
44 1 4 CYS HA 1 5 PRO QD 5.000 . 6.000 2.032 1.914 2.147 . 0 0 "[ . 1 . 2]" 1
45 1 4 CYS QB 1 5 PRO QD 5.000 . 7.000 2.416 1.844 2.860 . 0 0 "[ . 1 . 2]" 1
46 1 4 CYS QB 1 6 SER H 4.000 . 5.000 2.429 2.110 2.975 . 0 0 "[ . 1 . 2]" 1
47 1 4 CYS H 1 9 ALA MB 5.000 . 6.000 4.858 4.704 4.949 . 0 0 "[ . 1 . 2]" 1
48 1 4 CYS HA 1 9 ALA MB 5.000 . 6.000 3.316 2.794 3.841 . 0 0 "[ . 1 . 2]" 1
49 1 4 CYS QB 1 9 ALA MB 4.000 . 6.000 1.877 1.714 2.406 0.086 5 0 "[ . 1 . 2]" 1
50 1 4 CYS QB 1 10 ARG H 5.000 . 6.000 2.432 1.908 2.971 . 0 0 "[ . 1 . 2]" 1
51 1 4 CYS H 1 10 ARG QH 5.000 . 7.000 4.510 2.961 5.608 . 0 0 "[ . 1 . 2]" 1
52 1 4 CYS H 1 10 ARG QB 5.000 . 6.000 3.842 2.845 4.922 . 0 0 "[ . 1 . 2]" 1
53 1 4 CYS H 1 10 ARG HE 5.000 . 5.000 4.360 2.795 5.040 0.040 14 0 "[ . 1 . 2]" 1
54 1 4 CYS HA 1 32 CYS H 5.000 . 5.000 4.709 4.268 5.033 0.033 3 0 "[ . 1 . 2]" 1
55 1 4 CYS HA 1 32 CYS HA 4.000 . 4.000 2.530 1.838 3.066 . 0 0 "[ . 1 . 2]" 1
56 1 4 CYS HA 1 33 ILE H 5.000 . 5.000 3.578 2.575 4.445 . 0 0 "[ . 1 . 2]" 1
57 1 4 CYS H 1 44 TYR QB 5.000 . 6.000 4.264 3.340 4.729 . 0 0 "[ . 1 . 2]" 1
58 1 4 CYS H 1 44 TYR QD 5.000 . 7.400 5.880 5.321 6.335 . 0 0 "[ . 1 . 2]" 1
59 1 4 CYS HA 1 44 TYR QD 5.000 . 7.400 4.791 4.274 5.054 . 0 0 "[ . 1 . 2]" 1
60 1 4 CYS HA 1 44 TYR QE 5.000 . 7.400 6.448 5.822 6.730 . 0 0 "[ . 1 . 2]" 1
61 1 4 CYS H 1 46 ASN H 5.000 . 5.000 3.375 2.882 3.927 . 0 0 "[ . 1 . 2]" 1
62 1 4 CYS QB 1 46 ASN H 5.000 . 6.000 4.358 3.933 4.753 . 0 0 "[ . 1 . 2]" 1
63 1 4 CYS H 1 46 ASN QB 5.000 . 6.000 4.361 3.733 5.263 . 0 0 "[ . 1 . 2]" 1
64 1 5 PRO HA 1 6 SER H 5.000 . 5.000 3.345 2.833 3.502 . 0 0 "[ . 1 . 2]" 1
65 1 5 PRO HB3 1 6 SER H 5.000 . 5.000 4.517 4.295 4.729 . 0 0 "[ . 1 . 2]" 1
66 1 5 PRO HB2 1 6 SER H 5.000 . 5.000 3.926 3.559 4.367 . 0 0 "[ . 1 . 2]" 1
67 1 5 PRO QD 1 6 SER H 5.000 2.800 6.000 2.915 2.439 3.790 0.361 19 0 "[ . 1 . 2]" 1
68 1 5 PRO QD 1 9 ALA MB 5.000 2.800 6.000 1.990 1.741 2.951 1.059 15 17 "[* ***********+-***2]" 1
69 1 5 PRO QD 1 32 CYS H 5.000 2.800 6.000 3.952 2.966 4.675 . 0 0 "[ . 1 . 2]" 1
70 1 5 PRO HD2 1 44 TYR QD 5.000 . 7.400 4.935 4.654 5.274 . 0 0 "[ . 1 . 2]" 1
71 1 5 PRO HD3 1 44 TYR QD 5.000 . 7.400 3.657 3.277 4.234 . 0 0 "[ . 1 . 2]" 1
72 1 5 PRO HD2 1 44 TYR QE 5.000 . 7.400 6.168 5.503 6.494 . 0 0 "[ . 1 . 2]" 1
73 1 5 PRO HD3 1 44 TYR QE 5.000 . 7.400 4.883 4.315 5.219 . 0 0 "[ . 1 . 2]" 1
74 1 6 SER H 1 6 SER HA 3.000 . 3.000 2.891 2.829 2.990 . 0 0 "[ . 1 . 2]" 1
75 1 6 SER HB3 1 7 ILE H 4.000 . 4.000 3.219 2.039 4.027 0.027 2 0 "[ . 1 . 2]" 1
76 1 6 SER HB2 1 7 ILE H 4.000 . 4.000 3.326 1.993 4.025 0.025 15 0 "[ . 1 . 2]" 1
77 1 6 SER HA 1 7 ILE H 4.000 . 4.000 2.461 2.207 2.704 . 0 0 "[ . 1 . 2]" 1
78 1 6 SER H 1 7 ILE H 5.000 . 5.000 4.362 3.886 4.462 . 0 0 "[ . 1 . 2]" 1
79 1 6 SER HA 1 8 VAL H 5.000 . 5.000 4.272 3.771 4.671 . 0 0 "[ . 1 . 2]" 1
80 1 6 SER H 1 8 VAL H 5.000 . 5.000 4.947 4.528 5.046 0.046 14 0 "[ . 1 . 2]" 1
81 1 6 SER QB 1 8 VAL H 5.000 . 6.000 2.655 2.332 3.378 . 0 0 "[ . 1 . 2]" 1
82 1 6 SER HB2 1 9 ALA H 5.000 . 5.000 3.361 1.888 5.024 0.024 8 0 "[ . 1 . 2]" 1
83 1 6 SER HB3 1 9 ALA H 5.000 . 5.000 3.799 2.585 5.035 0.035 9 0 "[ . 1 . 2]" 1
84 1 6 SER H 1 9 ALA H 5.000 . 5.000 3.914 3.500 4.570 . 0 0 "[ . 1 . 2]" 1
85 1 6 SER H 1 9 ALA MB 3.000 . 4.000 2.528 2.127 3.080 . 0 0 "[ . 1 . 2]" 1
86 1 6 SER H 1 10 ARG H 5.000 . 5.000 3.700 3.023 4.308 . 0 0 "[ . 1 . 2]" 1
87 1 6 SER H 1 10 ARG HB3 5.000 . 5.000 4.735 3.344 5.085 0.085 18 0 "[ . 1 . 2]" 1
88 1 6 SER H 1 10 ARG HB2 5.000 . 5.000 4.497 3.526 5.075 0.075 4 0 "[ . 1 . 2]" 1
89 1 6 SER H 1 46 ASN H 5.000 . 5.000 4.575 3.723 5.016 0.016 17 0 "[ . 1 . 2]" 1
90 1 6 SER H 1 46 ASN QB 5.000 . 6.000 3.041 1.920 5.269 . 0 0 "[ . 1 . 2]" 1
91 1 7 ILE H 1 7 ILE HA 3.000 . 3.000 2.850 2.776 2.909 . 0 0 "[ . 1 . 2]" 1
92 1 7 ILE H 1 7 ILE HG13 4.000 . 4.000 2.691 1.852 3.495 . 0 0 "[ . 1 . 2]" 1
93 1 7 ILE H 1 7 ILE HB 3.000 . 3.000 2.439 2.227 2.636 . 0 0 "[ . 1 . 2]" 1
94 1 7 ILE H 1 7 ILE HG12 4.000 . 4.000 2.698 1.842 3.743 . 0 0 "[ . 1 . 2]" 1
95 1 7 ILE H 1 7 ILE MG 4.000 . 5.000 3.696 3.672 3.714 . 0 0 "[ . 1 . 2]" 1
96 1 7 ILE H 1 8 VAL H 4.000 . 4.000 2.678 2.496 2.873 . 0 0 "[ . 1 . 2]" 1
97 1 7 ILE HA 1 8 VAL H 4.000 . 4.000 3.537 3.500 3.567 . 0 0 "[ . 1 . 2]" 1
98 1 7 ILE HG13 1 8 VAL H 5.000 . 5.000 4.587 4.106 5.026 0.026 3 0 "[ . 1 . 2]" 1
99 1 7 ILE HG12 1 8 VAL H 5.000 . 5.000 4.613 3.863 5.067 0.067 15 0 "[ . 1 . 2]" 1
100 1 7 ILE HB 1 8 VAL H 4.000 . 4.000 2.680 2.487 2.882 . 0 0 "[ . 1 . 2]" 1
101 1 7 ILE H 1 9 ALA H 5.000 . 5.000 4.578 4.247 5.007 0.007 9 0 "[ . 1 . 2]" 1
102 1 7 ILE HA 1 9 ALA H 5.000 . 5.000 4.833 4.501 5.035 0.035 18 0 "[ . 1 . 2]" 1
103 1 7 ILE HA 1 10 ARG H 4.000 . 4.000 3.814 3.553 4.030 0.030 18 0 "[ . 1 . 2]" 1
104 1 7 ILE HA 1 10 ARG HB2 5.000 . 5.000 3.957 2.891 4.726 . 0 0 "[ . 1 . 2]" 1
105 1 7 ILE HA 1 10 ARG HB3 5.000 . 5.000 2.784 2.017 4.041 . 0 0 "[ . 1 . 2]" 1
106 1 7 ILE HA 1 11 SER H 5.000 . 5.000 4.003 3.217 4.671 . 0 0 "[ . 1 . 2]" 1
107 1 7 ILE MG 1 11 SER H 5.000 . 6.000 4.005 3.454 4.562 . 0 0 "[ . 1 . 2]" 1
108 1 7 ILE H 1 46 ASN QD 5.000 . 6.000 4.096 2.757 5.128 . 0 0 "[ . 1 . 2]" 1
109 1 7 ILE HA 1 46 ASN QD 5.000 . 6.000 4.668 2.523 5.386 . 0 0 "[ . 1 . 2]" 1
110 1 7 ILE HG12 1 46 ASN QD 5.000 . 6.000 3.780 2.331 5.166 . 0 0 "[ . 1 . 2]" 1
111 1 7 ILE MD 1 46 ASN QD 5.000 . 7.000 3.423 1.961 4.755 . 0 0 "[ . 1 . 2]" 1
112 1 7 ILE HG13 1 46 ASN QD 5.000 . 6.000 4.054 2.516 5.253 . 0 0 "[ . 1 . 2]" 1
113 1 8 VAL H 1 8 VAL HA 3.000 . 3.000 2.869 2.809 2.935 . 0 0 "[ . 1 . 2]" 1
114 1 8 VAL H 1 8 VAL HB 3.000 . 3.000 2.438 2.159 2.649 . 0 0 "[ . 1 . 2]" 1
115 1 8 VAL HA 1 8 VAL MG2 3.000 . 3.600 2.349 2.089 2.455 . 0 0 "[ . 1 . 2]" 1
116 1 8 VAL H 1 8 VAL MG1 4.000 . 4.600 3.697 3.626 3.724 . 0 0 "[ . 1 . 2]" 1
117 1 8 VAL H 1 8 VAL MG2 3.000 . 3.600 2.070 1.882 2.653 . 0 0 "[ . 1 . 2]" 1
118 1 8 VAL HB 1 9 ALA H 4.000 . 4.000 2.227 1.996 2.491 . 0 0 "[ . 1 . 2]" 1
119 1 8 VAL H 1 9 ALA H 4.000 . 4.000 2.805 2.506 3.105 . 0 0 "[ . 1 . 2]" 1
120 1 8 VAL HA 1 9 ALA H 5.000 . 5.000 3.587 3.572 3.596 . 0 0 "[ . 1 . 2]" 1
121 1 8 VAL H 1 9 ALA MB 5.000 . 6.000 4.252 3.993 4.582 . 0 0 "[ . 1 . 2]" 1
122 1 8 VAL MG1 1 9 ALA H 4.000 . 5.000 3.185 2.796 3.652 . 0 0 "[ . 1 . 2]" 1
123 1 8 VAL MG2 1 9 ALA H 5.000 . 6.000 3.671 3.456 3.939 . 0 0 "[ . 1 . 2]" 1
124 1 8 VAL H 1 10 ARG H 5.000 . 5.000 4.232 3.861 4.756 . 0 0 "[ . 1 . 2]" 1
125 1 8 VAL HA 1 10 ARG H 5.000 . 6.000 4.601 3.722 5.367 . 0 0 "[ . 1 . 2]" 1
126 1 8 VAL H 1 11 SER H 5.000 . 5.000 4.538 4.325 4.848 . 0 0 "[ . 1 . 2]" 1
127 1 8 VAL HA 1 11 SER H 4.000 . 4.000 3.438 2.924 4.007 0.007 11 0 "[ . 1 . 2]" 1
128 1 8 VAL HA 1 11 SER QB 4.000 . 5.000 2.388 1.916 3.193 . 0 0 "[ . 1 . 2]" 1
129 1 8 VAL HA 1 12 ASN H 5.000 . 5.000 4.111 3.568 4.765 . 0 0 "[ . 1 . 2]" 1
130 1 8 VAL MG1 1 12 ASN HD21 4.000 . 5.000 3.241 1.953 3.879 . 0 0 "[ . 1 . 2]" 1
131 1 8 VAL MG1 1 12 ASN HD22 4.000 . 5.000 2.455 1.718 4.012 0.082 3 0 "[ . 1 . 2]" 1
132 1 9 ALA H 1 9 ALA HA 3.000 . 3.000 2.819 2.757 2.887 . 0 0 "[ . 1 . 2]" 1
133 1 9 ALA H 1 9 ALA MB 3.000 . 3.600 2.089 1.924 2.168 . 0 0 "[ . 1 . 2]" 1
134 1 9 ALA H 1 10 ARG H 4.000 . 4.000 2.881 2.663 3.114 . 0 0 "[ . 1 . 2]" 1
135 1 9 ALA HA 1 10 ARG H 4.000 . 4.000 3.560 3.472 3.590 . 0 0 "[ . 1 . 2]" 1
136 1 9 ALA MB 1 10 ARG H 4.000 . 5.000 2.351 1.853 2.822 . 0 0 "[ . 1 . 2]" 1
137 1 9 ALA H 1 11 SER H 5.000 . 5.000 4.102 3.720 4.405 . 0 0 "[ . 1 . 2]" 1
138 1 9 ALA MB 1 11 SER H 5.000 . 6.000 4.331 3.910 4.627 . 0 0 "[ . 1 . 2]" 1
139 1 9 ALA HA 1 12 ASN H 5.000 . 5.000 3.709 3.082 3.991 . 0 0 "[ . 1 . 2]" 1
140 1 9 ALA H 1 12 ASN H 5.000 . 5.000 4.905 4.494 5.042 0.042 14 0 "[ . 1 . 2]" 1
141 1 9 ALA HA 1 12 ASN QB 4.000 . 5.000 3.451 1.814 4.414 . 0 0 "[ . 1 . 2]" 1
142 1 9 ALA MB 1 12 ASN H 5.000 . 6.000 4.778 4.249 5.069 . 0 0 "[ . 1 . 2]" 1
143 1 9 ALA HA 1 12 ASN HD21 4.000 . 4.000 2.354 1.874 3.474 . 0 0 "[ . 1 . 2]" 1
144 1 9 ALA HA 1 12 ASN HD22 4.000 . 4.000 2.821 1.828 3.890 . 0 0 "[ . 1 . 2]" 1
145 1 9 ALA MB 1 12 ASN HD22 5.000 . 6.000 4.217 3.223 4.985 . 0 0 "[ . 1 . 2]" 1
146 1 9 ALA MB 1 12 ASN HD21 5.000 . 6.000 3.942 3.360 4.843 . 0 0 "[ . 1 . 2]" 1
147 1 9 ALA HA 1 13 PHE H 5.000 . 5.000 4.090 3.534 4.660 . 0 0 "[ . 1 . 2]" 1
148 1 9 ALA MB 1 13 PHE H 5.000 . 6.000 4.661 4.019 4.996 . 0 0 "[ . 1 . 2]" 1
149 1 10 ARG H 1 10 ARG HA 3.000 . 3.000 2.849 2.740 2.962 . 0 0 "[ . 1 . 2]" 1
150 1 10 ARG H 1 10 ARG HB3 4.000 . 4.000 2.311 1.894 2.963 . 0 0 "[ . 1 . 2]" 1
151 1 10 ARG H 1 10 ARG HB2 4.000 . 4.000 2.656 1.965 3.499 . 0 0 "[ . 1 . 2]" 1
152 1 10 ARG H 1 10 ARG QG 4.000 . 5.000 3.721 2.361 3.988 . 0 0 "[ . 1 . 2]" 1
153 1 10 ARG H 1 10 ARG HE 5.000 . 5.000 4.891 4.143 5.081 0.081 18 0 "[ . 1 . 2]" 1
154 1 10 ARG HA 1 10 ARG QD 4.000 . 5.000 3.583 2.022 4.530 . 0 0 "[ . 1 . 2]" 1
155 1 10 ARG H 1 10 ARG HD3 5.000 . 5.000 4.575 3.612 5.161 0.161 17 0 "[ . 1 . 2]" 1
156 1 10 ARG H 1 10 ARG HD2 5.000 . 5.000 4.245 3.582 5.146 0.146 7 0 "[ . 1 . 2]" 1
157 1 10 ARG H 1 11 SER H 4.000 . 4.000 2.645 2.192 3.047 . 0 0 "[ . 1 . 2]" 1
158 1 10 ARG HA 1 11 SER H 4.000 . 4.000 3.544 3.485 3.592 . 0 0 "[ . 1 . 2]" 1
159 1 10 ARG HB3 1 11 SER H 4.000 . 4.000 2.805 2.206 3.853 . 0 0 "[ . 1 . 2]" 1
160 1 10 ARG HB2 1 11 SER H 4.000 . 4.000 3.904 3.346 4.083 0.083 4 0 "[ . 1 . 2]" 1
161 1 10 ARG QD 1 11 SER H 5.000 . 6.000 3.912 2.711 5.216 . 0 0 "[ . 1 . 2]" 1
162 1 10 ARG H 1 11 SER QB 5.000 . 6.000 4.266 3.734 4.660 . 0 0 "[ . 1 . 2]" 1
163 1 10 ARG QG 1 11 SER H 5.000 . 6.000 3.309 1.837 4.146 . 0 0 "[ . 1 . 2]" 1
164 1 10 ARG H 1 12 ASN H 5.000 . 5.000 4.363 3.972 5.004 0.004 7 0 "[ . 1 . 2]" 1
165 1 10 ARG H 1 13 PHE H 5.000 . 5.000 4.867 4.390 5.048 0.048 2 0 "[ . 1 . 2]" 1
166 1 10 ARG HA 1 13 PHE H 5.000 . 5.000 3.684 3.219 4.173 . 0 0 "[ . 1 . 2]" 1
167 1 10 ARG HA 1 13 PHE HB3 5.000 . 5.000 2.487 1.893 3.340 . 0 0 "[ . 1 . 2]" 1
168 1 10 ARG HA 1 13 PHE HB2 5.000 . 5.000 3.757 3.132 4.881 . 0 0 "[ . 1 . 2]" 1
169 1 10 ARG HA 1 14 ASN H 5.000 . 5.000 4.068 3.737 4.621 . 0 0 "[ . 1 . 2]" 1
170 1 10 ARG QD 1 14 ASN QD 5.000 . 7.000 3.725 2.670 4.957 . 0 0 "[ . 1 . 2]" 1
171 1 10 ARG QB 1 14 ASN QD 5.000 . 7.000 4.291 3.238 5.596 . 0 0 "[ . 1 . 2]" 1
172 1 10 ARG QG 1 14 ASN QD 5.000 . 7.000 2.811 1.709 4.452 0.091 15 0 "[ . 1 . 2]" 1
173 1 11 SER H 1 11 SER HA 3.000 . 3.000 2.855 2.794 2.918 . 0 0 "[ . 1 . 2]" 1
174 1 11 SER H 1 11 SER QB 3.000 . 3.600 2.056 1.925 2.195 . 0 0 "[ . 1 . 2]" 1
175 1 11 SER H 1 12 ASN H 4.000 . 4.000 2.777 2.476 3.073 . 0 0 "[ . 1 . 2]" 1
176 1 11 SER HA 1 12 ASN H 4.000 . 4.000 3.577 3.518 3.603 . 0 0 "[ . 1 . 2]" 1
177 1 11 SER H 1 12 ASN QB 5.000 . 6.000 4.853 4.039 5.085 . 0 0 "[ . 1 . 2]" 1
178 1 11 SER QB 1 12 ASN H 3.000 . 4.000 2.587 2.085 3.201 . 0 0 "[ . 1 . 2]" 1
179 1 11 SER H 1 13 PHE H 5.000 . 5.000 4.310 3.635 4.916 . 0 0 "[ . 1 . 2]" 1
180 1 11 SER HA 1 14 ASN H 5.000 . 5.000 3.771 3.342 4.057 . 0 0 "[ . 1 . 2]" 1
181 1 11 SER H 1 14 ASN QB 5.000 . 6.000 4.876 4.335 5.132 . 0 0 "[ . 1 . 2]" 1
182 1 11 SER HA 1 14 ASN QB 5.000 . 6.000 2.972 2.327 3.757 . 0 0 "[ . 1 . 2]" 1
183 1 11 SER HA 1 14 ASN QD 4.000 . 5.000 3.340 1.736 4.069 0.064 5 0 "[ . 1 . 2]" 1
184 1 12 ASN H 1 12 ASN HA 3.000 . 3.000 2.872 2.799 2.938 . 0 0 "[ . 1 . 2]" 1
185 1 12 ASN H 1 12 ASN HD21 5.000 . 5.000 3.321 2.469 4.050 . 0 0 "[ . 1 . 2]" 1
186 1 12 ASN H 1 12 ASN HB2 4.000 . 4.000 2.800 1.888 3.549 . 0 0 "[ . 1 . 2]" 1
187 1 12 ASN H 1 12 ASN HB3 4.000 . 4.000 3.308 2.311 3.554 . 0 0 "[ . 1 . 2]" 1
188 1 12 ASN H 1 12 ASN HD22 5.000 . 5.000 3.569 2.984 4.981 . 0 0 "[ . 1 . 2]" 1
189 1 12 ASN HB2 1 13 PHE H 4.000 . 4.000 2.525 1.995 4.008 0.008 7 0 "[ . 1 . 2]" 1
190 1 12 ASN HB3 1 13 PHE H 4.000 . 4.000 3.547 2.006 4.062 0.062 7 0 "[ . 1 . 2]" 1
191 1 12 ASN HA 1 13 PHE H 5.000 . 5.000 3.568 3.454 3.593 . 0 0 "[ . 1 . 2]" 1
192 1 12 ASN H 1 13 PHE H 4.000 . 4.000 2.760 2.504 3.072 . 0 0 "[ . 1 . 2]" 1
193 1 12 ASN HA 1 15 VAL MG1 5.000 . 6.000 2.603 2.276 3.241 . 0 0 "[ . 1 . 2]" 1
194 1 12 ASN HA 1 15 VAL MG2 5.000 . 6.000 3.325 2.950 3.720 . 0 0 "[ . 1 . 2]" 1
195 1 12 ASN HA 1 15 VAL H 4.000 . 4.000 3.169 2.991 3.384 . 0 0 "[ . 1 . 2]" 1
196 1 12 ASN HA 1 15 VAL HB 4.000 . 4.000 2.090 1.867 2.459 . 0 0 "[ . 1 . 2]" 1
197 1 12 ASN HA 1 16 CYS H 5.000 . 5.000 4.285 3.884 4.933 . 0 0 "[ . 1 . 2]" 1
198 1 12 ASN H 1 30 THR MG 5.000 . 6.000 4.499 3.801 4.827 . 0 0 "[ . 1 . 2]" 1
199 1 12 ASN HD21 1 30 THR MG 5.000 . 6.000 3.638 2.302 4.822 . 0 0 "[ . 1 . 2]" 1
200 1 12 ASN HD22 1 30 THR MG 5.000 . 6.000 4.501 2.633 4.997 . 0 0 "[ . 1 . 2]" 1
201 1 12 ASN HB3 1 30 THR MG 5.000 . 6.000 4.117 2.445 4.953 . 0 0 "[ . 1 . 2]" 1
202 1 12 ASN HB2 1 30 THR MG 5.000 . 6.000 3.159 1.766 4.508 0.034 3 0 "[ . 1 . 2]" 1
203 1 13 PHE H 1 13 PHE HA 3.000 . 3.000 2.798 2.749 2.903 . 0 0 "[ . 1 . 2]" 1
204 1 13 PHE H 1 13 PHE HB2 4.000 . 4.000 2.720 2.151 2.962 . 0 0 "[ . 1 . 2]" 1
205 1 13 PHE H 1 13 PHE HB3 4.000 . 4.000 2.180 1.959 2.715 . 0 0 "[ . 1 . 2]" 1
206 1 13 PHE H 1 13 PHE HD1 5.000 . 5.000 4.588 4.012 5.012 0.012 13 0 "[ . 1 . 2]" 1
207 1 13 PHE H 1 13 PHE HD2 5.000 . 5.000 4.541 3.789 5.012 0.012 20 0 "[ . 1 . 2]" 1
208 1 13 PHE H 1 14 ASN H 4.000 . 4.000 2.847 2.566 3.003 . 0 0 "[ . 1 . 2]" 1
209 1 13 PHE HA 1 14 ASN H 4.000 . 4.000 3.554 3.504 3.580 . 0 0 "[ . 1 . 2]" 1
210 1 13 PHE H 1 14 ASN QB 5.000 . 6.000 4.557 4.165 4.744 . 0 0 "[ . 1 . 2]" 1
211 1 13 PHE HB2 1 14 ASN H 4.000 . 4.000 3.984 3.561 4.124 0.124 12 0 "[ . 1 . 2]" 1
212 1 13 PHE HB3 1 14 ASN H 4.000 . 4.000 2.677 2.276 2.921 . 0 0 "[ . 1 . 2]" 1
213 1 13 PHE HD2 1 14 ASN H 5.000 . 5.000 4.195 2.725 5.053 0.053 20 0 "[ . 1 . 2]" 1
214 1 13 PHE HD1 1 14 ASN H 5.000 . 5.000 4.062 1.968 5.003 0.003 4 0 "[ . 1 . 2]" 1
215 1 13 PHE H 1 15 VAL H 5.000 . 5.000 3.941 3.600 4.114 . 0 0 "[ . 1 . 2]" 1
216 1 13 PHE HA 1 15 VAL H 5.000 . 5.000 4.140 3.845 4.442 . 0 0 "[ . 1 . 2]" 1
217 1 13 PHE HA 1 16 CYS H 5.000 . 5.000 3.574 3.364 3.895 . 0 0 "[ . 1 . 2]" 1
218 1 13 PHE HA 1 16 CYS QB 5.000 . 6.000 2.847 2.493 3.314 . 0 0 "[ . 1 . 2]" 1
219 1 13 PHE HA 1 17 ARG H 5.000 . 5.000 4.640 4.367 4.923 . 0 0 "[ . 1 . 2]" 1
220 1 13 PHE QD 1 17 ARG H 5.000 . 7.400 4.661 3.856 5.396 . 0 0 "[ . 1 . 2]" 1
221 1 13 PHE QE 1 23 GLU HA 4.000 . 6.400 2.098 1.805 2.636 . 0 0 "[ . 1 . 2]" 1
222 1 13 PHE QE 1 23 GLU QB 4.000 . 7.400 1.885 1.777 2.502 0.023 16 0 "[ . 1 . 2]" 1
223 1 13 PHE QE 1 23 GLU HG3 4.000 . 6.400 4.131 2.926 4.551 . 0 0 "[ . 1 . 2]" 1
224 1 13 PHE QE 1 23 GLU HG2 4.000 . 6.400 3.871 1.854 4.496 . 0 0 "[ . 1 . 2]" 1
225 1 13 PHE QE 1 26 CYS H 5.000 . 7.400 4.763 3.678 5.711 . 0 0 "[ . 1 . 2]" 1
226 1 13 PHE QD 1 26 CYS HB3 5.000 . 7.400 2.544 2.047 3.171 . 0 0 "[ . 1 . 2]" 1
227 1 13 PHE QD 1 26 CYS HB2 5.000 . 7.400 2.305 1.857 3.799 . 0 0 "[ . 1 . 2]" 1
228 1 13 PHE QE 1 26 CYS HB3 5.000 . 7.400 4.330 3.325 5.039 . 0 0 "[ . 1 . 2]" 1
229 1 13 PHE QE 1 26 CYS HB2 5.000 . 7.400 3.304 1.853 5.203 . 0 0 "[ . 1 . 2]" 1
230 1 13 PHE QD 1 27 ALA H 5.000 . 7.400 3.755 2.688 4.617 . 0 0 "[ . 1 . 2]" 1
231 1 13 PHE QE 1 27 ALA H 5.000 . 7.400 4.524 3.152 5.542 . 0 0 "[ . 1 . 2]" 1
232 1 13 PHE QD 1 27 ALA HA 4.000 . 6.400 3.837 2.715 4.812 . 0 0 "[ . 1 . 2]" 1
233 1 13 PHE QE 1 27 ALA HA 4.000 . 6.400 5.307 3.735 5.979 . 0 0 "[ . 1 . 2]" 1
234 1 13 PHE QE 1 27 ALA MB 4.000 . 7.400 3.638 2.484 4.458 . 0 0 "[ . 1 . 2]" 1
235 1 13 PHE QD 1 27 ALA MB 5.000 . 8.400 3.316 2.253 4.172 . 0 0 "[ . 1 . 2]" 1
236 1 13 PHE H 1 30 THR MG 4.000 . 5.000 2.700 1.998 3.281 . 0 0 "[ . 1 . 2]" 1
237 1 13 PHE HA 1 30 THR MG 4.000 . 5.000 2.741 1.988 3.329 . 0 0 "[ . 1 . 2]" 1
238 1 13 PHE HB2 1 30 THR MG 5.000 . 6.000 2.054 1.815 2.953 . 0 0 "[ . 1 . 2]" 1
239 1 13 PHE HB3 1 30 THR MG 5.000 . 6.000 3.124 2.484 3.775 . 0 0 "[ . 1 . 2]" 1
240 1 13 PHE QE 1 34 ILE QG 5.000 . 8.400 3.990 2.555 6.236 . 0 0 "[ . 1 . 2]" 1
241 1 13 PHE QE 1 34 ILE MD 4.000 . 7.400 3.356 1.967 4.740 . 0 0 "[ . 1 . 2]" 1
242 1 14 ASN H 1 14 ASN HA 3.000 . 3.000 2.916 2.873 2.944 . 0 0 "[ . 1 . 2]" 1
243 1 14 ASN H 1 14 ASN HD21 5.000 . 5.000 3.592 2.651 4.634 . 0 0 "[ . 1 . 2]" 1
244 1 14 ASN H 1 14 ASN HB3 4.000 . 4.000 3.217 1.986 3.520 . 0 0 "[ . 1 . 2]" 1
245 1 14 ASN H 1 14 ASN HD22 5.000 . 5.000 4.513 3.836 4.879 . 0 0 "[ . 1 . 2]" 1
246 1 14 ASN H 1 14 ASN HB2 4.000 . 4.000 2.271 1.967 3.512 . 0 0 "[ . 1 . 2]" 1
247 1 14 ASN H 1 15 VAL H 4.000 . 4.000 2.432 2.360 2.539 . 0 0 "[ . 1 . 2]" 1
248 1 14 ASN HA 1 15 VAL H 4.000 . 4.000 3.461 3.399 3.516 . 0 0 "[ . 1 . 2]" 1
249 1 14 ASN H 1 15 VAL MG1 5.000 . 6.000 4.975 4.837 5.022 . 0 0 "[ . 1 . 2]" 1
250 1 14 ASN H 1 15 VAL MG2 5.000 . 6.000 4.977 4.900 5.030 . 0 0 "[ . 1 . 2]" 1
251 1 14 ASN H 1 15 VAL HB 5.000 . 5.000 4.006 3.950 4.050 . 0 0 "[ . 1 . 2]" 1
252 1 14 ASN HB2 1 15 VAL H 4.000 . 4.000 3.244 2.882 4.158 0.158 13 0 "[ . 1 . 2]" 1
253 1 14 ASN HB3 1 15 VAL H 4.000 . 4.000 3.599 3.200 3.917 . 0 0 "[ . 1 . 2]" 1
254 1 14 ASN H 1 16 CYS H 5.000 . 5.000 3.999 3.848 4.113 . 0 0 "[ . 1 . 2]" 1
255 1 14 ASN HA 1 17 ARG H 5.000 . 5.000 3.381 3.142 3.740 . 0 0 "[ . 1 . 2]" 1
256 1 14 ASN HA 1 17 ARG HB3 5.000 . 5.000 3.102 2.479 4.461 . 0 0 "[ . 1 . 2]" 1
257 1 14 ASN HA 1 17 ARG HB2 5.000 . 5.000 3.590 2.771 4.676 . 0 0 "[ . 1 . 2]" 1
258 1 14 ASN HA 1 17 ARG QG 5.000 . 6.000 4.411 2.690 4.990 . 0 0 "[ . 1 . 2]" 1
259 1 14 ASN HA 1 18 LEU H 5.000 . 5.000 4.896 4.436 5.056 0.056 8 0 "[ . 1 . 2]" 1
260 1 14 ASN H 1 30 THR MG 5.000 . 6.000 4.797 4.392 4.925 . 0 0 "[ . 1 . 2]" 1
261 1 15 VAL H 1 15 VAL HA 3.000 . 3.000 2.913 2.833 2.967 . 0 0 "[ . 1 . 2]" 1
262 1 15 VAL H 1 15 VAL HB 3.000 . 3.000 1.942 1.864 2.040 . 0 0 "[ . 1 . 2]" 1
263 1 15 VAL H 1 15 VAL MG1 3.000 . 4.000 3.149 3.027 3.284 . 0 0 "[ . 1 . 2]" 1
264 1 15 VAL H 1 15 VAL MG2 3.000 . 4.000 3.258 2.999 3.399 . 0 0 "[ . 1 . 2]" 1
265 1 15 VAL HA 1 16 CYS H 4.000 . 4.000 3.488 3.435 3.535 . 0 0 "[ . 1 . 2]" 1
266 1 15 VAL H 1 16 CYS H 4.000 . 4.000 2.417 2.191 2.641 . 0 0 "[ . 1 . 2]" 1
267 1 15 VAL H 1 16 CYS QB 5.000 . 6.000 4.003 3.799 4.244 . 0 0 "[ . 1 . 2]" 1
268 1 15 VAL HB 1 16 CYS H 4.000 . 4.000 3.316 3.198 3.432 . 0 0 "[ . 1 . 2]" 1
269 1 15 VAL MG1 1 16 CYS H 4.000 . 5.000 2.662 2.454 2.895 . 0 0 "[ . 1 . 2]" 1
270 1 15 VAL MG2 1 16 CYS H 4.000 . 5.000 4.279 4.232 4.314 . 0 0 "[ . 1 . 2]" 1
271 1 15 VAL H 1 17 ARG H 5.000 . 5.000 3.936 3.742 4.198 . 0 0 "[ . 1 . 2]" 1
272 1 15 VAL HA 1 17 ARG H 5.000 . 5.000 4.248 4.006 4.394 . 0 0 "[ . 1 . 2]" 1
273 1 15 VAL HA 1 18 LEU H 5.000 . 5.000 3.832 3.638 4.077 . 0 0 "[ . 1 . 2]" 1
274 1 15 VAL HA 1 18 LEU QB 5.000 . 6.000 2.957 2.416 3.418 . 0 0 "[ . 1 . 2]" 1
275 1 15 VAL HA 1 18 LEU HG 4.000 . 5.000 3.561 2.935 4.141 . 0 0 "[ . 1 . 2]" 1
276 1 16 CYS H 1 16 CYS HA 3.000 . 3.000 2.945 2.917 2.963 . 0 0 "[ . 1 . 2]" 1
277 1 16 CYS H 1 16 CYS HB3 3.000 . 3.000 2.245 2.007 3.141 0.141 16 0 "[ . 1 . 2]" 1
278 1 16 CYS H 1 16 CYS HB2 3.000 . 3.000 2.786 1.915 3.038 0.038 9 0 "[ . 1 . 2]" 1
279 1 16 CYS H 1 17 ARG QB 5.000 . 6.000 4.021 3.872 4.281 . 0 0 "[ . 1 . 2]" 1
280 1 16 CYS H 1 17 ARG H 4.000 . 4.000 2.355 2.289 2.462 . 0 0 "[ . 1 . 2]" 1
281 1 16 CYS HA 1 17 ARG H 5.000 . 5.000 3.498 3.441 3.549 . 0 0 "[ . 1 . 2]" 1
282 1 16 CYS HB2 1 17 ARG H 5.000 . 5.000 4.086 3.141 4.323 . 0 0 "[ . 1 . 2]" 1
283 1 16 CYS HB3 1 17 ARG H 5.000 . 5.000 3.057 2.875 3.240 . 0 0 "[ . 1 . 2]" 1
284 1 16 CYS H 1 26 CYS HB3 5.000 . 5.000 3.681 3.364 4.641 . 0 0 "[ . 1 . 2]" 1
285 1 16 CYS H 1 26 CYS HB2 5.000 . 5.000 5.032 4.882 5.101 0.101 5 0 "[ . 1 . 2]" 1
286 1 17 ARG H 1 17 ARG HA 3.000 . 3.000 2.945 2.907 2.968 . 0 0 "[ . 1 . 2]" 1
287 1 17 ARG H 1 17 ARG HB3 4.000 . 4.000 2.570 2.135 3.529 . 0 0 "[ . 1 . 2]" 1
288 1 17 ARG H 1 17 ARG HB2 4.000 . 4.000 2.503 1.996 2.903 . 0 0 "[ . 1 . 2]" 1
289 1 17 ARG H 1 17 ARG QG 4.000 . 5.000 3.756 2.200 4.019 . 0 0 "[ . 1 . 2]" 1
290 1 17 ARG H 1 17 ARG HD3 5.000 . 5.000 4.771 4.176 5.043 0.043 9 0 "[ . 1 . 2]" 1
291 1 17 ARG H 1 17 ARG HD2 5.000 . 5.000 4.806 4.211 5.029 0.029 3 0 "[ . 1 . 2]" 1
292 1 17 ARG HA 1 17 ARG HD3 5.000 . 5.000 3.825 1.888 4.861 . 0 0 "[ . 1 . 2]" 1
293 1 17 ARG HA 1 17 ARG HD2 5.000 . 5.000 3.400 1.922 4.701 . 0 0 "[ . 1 . 2]" 1
294 1 17 ARG HA 1 17 ARG HE 5.000 . 5.000 4.692 4.027 5.020 0.020 15 0 "[ . 1 . 2]" 1
295 1 17 ARG H 1 18 LEU HG 5.000 . 5.000 5.045 5.019 5.076 0.076 8 0 "[ . 1 . 2]" 1
296 1 17 ARG HA 1 18 LEU H 5.000 . 5.000 3.315 3.214 3.395 . 0 0 "[ . 1 . 2]" 1
297 1 17 ARG QG 1 18 LEU H 5.000 . 6.000 4.265 3.899 4.910 . 0 0 "[ . 1 . 2]" 1
298 1 17 ARG H 1 18 LEU H 4.000 . 4.000 2.449 2.326 2.545 . 0 0 "[ . 1 . 2]" 1
299 1 17 ARG QB 1 18 LEU H 4.000 . 5.000 3.308 3.116 3.492 . 0 0 "[ . 1 . 2]" 1
300 1 17 ARG H 1 19 PRO HD2 5.000 . 5.000 3.652 3.440 3.886 . 0 0 "[ . 1 . 2]" 1
301 1 17 ARG H 1 19 PRO HD3 5.000 . 5.000 4.717 4.413 5.016 0.016 16 0 "[ . 1 . 2]" 1
302 1 17 ARG HA 1 20 GLY H 5.000 . 5.000 3.889 2.999 4.930 . 0 0 "[ . 1 . 2]" 1
303 1 17 ARG H 1 21 THR H 5.000 . 5.000 5.112 5.028 5.200 0.200 12 0 "[ . 1 . 2]" 1
304 1 17 ARG HA 1 21 THR H 5.000 . 5.000 2.721 2.287 3.526 . 0 0 "[ . 1 . 2]" 1
305 1 17 ARG QH 1 23 GLU H 5.000 . 7.000 3.360 2.335 4.697 . 0 0 "[ . 1 . 2]" 1
306 1 17 ARG HD3 1 23 GLU HA 5.000 . 5.000 4.135 2.778 5.013 0.013 17 0 "[ . 1 . 2]" 1
307 1 17 ARG HD2 1 23 GLU HA 5.000 . 5.000 3.807 2.038 5.071 0.071 12 0 "[ . 1 . 2]" 1
308 1 18 LEU H 1 18 LEU HA 3.000 . 3.000 2.863 2.804 2.911 . 0 0 "[ . 1 . 2]" 1
309 1 18 LEU H 1 18 LEU HB2 3.000 . 3.000 1.882 1.864 1.937 . 0 0 "[ . 1 . 2]" 1
310 1 18 LEU H 1 18 LEU HB3 3.000 . 3.000 3.138 3.095 3.201 0.201 6 0 "[ . 1 . 2]" 1
311 1 18 LEU H 1 19 PRO HD2 4.000 . 4.000 2.001 1.858 2.234 . 0 0 "[ . 1 . 2]" 1
312 1 18 LEU H 1 19 PRO HD3 4.000 . 4.000 2.666 2.428 2.955 . 0 0 "[ . 1 . 2]" 1
313 1 18 LEU HB2 1 19 PRO QD 3.000 . 4.000 2.271 1.994 2.427 . 0 0 "[ . 1 . 2]" 1
314 1 18 LEU HB3 1 19 PRO QD 3.000 . 4.000 2.208 1.945 2.378 . 0 0 "[ . 1 . 2]" 1
315 1 18 LEU H 1 20 GLY H 5.000 . 5.000 4.520 3.781 5.029 0.029 8 0 "[ . 1 . 2]" 1
316 1 18 LEU QB 1 20 GLY H 5.000 . 6.000 4.837 4.300 5.287 . 0 0 "[ . 1 . 2]" 1
317 1 18 LEU H 1 21 THR H 5.000 . 5.000 4.572 4.300 4.804 . 0 0 "[ . 1 . 2]" 1
318 1 19 PRO QB 1 20 GLY H 4.000 . 5.000 2.662 2.003 3.472 . 0 0 "[ . 1 . 2]" 1
319 1 19 PRO QG 1 20 GLY H 5.000 . 6.000 2.183 1.838 2.874 . 0 0 "[ . 1 . 2]" 1
320 1 19 PRO HD3 1 20 GLY H 5.000 . 5.000 4.004 3.728 4.270 . 0 0 "[ . 1 . 2]" 1
321 1 19 PRO HD2 1 20 GLY H 5.000 . 5.000 2.914 2.405 3.446 . 0 0 "[ . 1 . 2]" 1
322 1 19 PRO HA 1 20 GLY H 4.000 . 4.000 3.530 3.466 3.576 . 0 0 "[ . 1 . 2]" 1
323 1 19 PRO HA 1 21 THR H 5.000 . 5.000 5.096 5.008 5.180 0.180 5 0 "[ . 1 . 2]" 1
324 1 19 PRO HD3 1 21 THR H 5.000 . 5.000 4.766 4.543 4.986 . 0 0 "[ . 1 . 2]" 1
325 1 19 PRO HD2 1 21 THR H 5.000 . 5.000 3.195 2.882 3.509 . 0 0 "[ . 1 . 2]" 1
326 1 19 PRO QB 1 21 THR H 4.000 . 5.000 3.964 3.659 4.254 . 0 0 "[ . 1 . 2]" 1
327 1 19 PRO QG 1 21 THR H 4.000 . 5.000 2.714 2.362 3.149 . 0 0 "[ . 1 . 2]" 1
328 1 20 GLY H 1 20 GLY HA2 3.000 . 3.000 2.777 2.536 2.951 . 0 0 "[ . 1 . 2]" 1
329 1 20 GLY H 1 20 GLY HA3 3.000 . 3.000 2.849 2.691 2.993 . 0 0 "[ . 1 . 2]" 1
330 1 20 GLY H 1 21 THR H 3.000 . 3.000 1.921 1.808 2.336 . 0 0 "[ . 1 . 2]" 1
331 1 20 GLY H 1 21 THR MG 5.000 . 6.000 4.953 4.769 5.126 . 0 0 "[ . 1 . 2]" 1
332 1 20 GLY HA2 1 21 THR H 4.000 . 4.000 3.074 2.923 3.239 . 0 0 "[ . 1 . 2]" 1
333 1 20 GLY HA3 1 21 THR H 4.000 . 4.000 3.475 3.379 3.561 . 0 0 "[ . 1 . 2]" 1
334 1 21 THR H 1 21 THR HA 3.000 . 3.000 2.896 2.825 2.964 . 0 0 "[ . 1 . 2]" 1
335 1 21 THR H 1 21 THR HB 3.000 . 3.000 2.586 2.514 2.686 . 0 0 "[ . 1 . 2]" 1
336 1 21 THR HA 1 21 THR MG 3.000 . 3.600 2.180 2.102 2.274 . 0 0 "[ . 1 . 2]" 1
337 1 21 THR H 1 21 THR MG 4.000 . 5.000 3.704 3.632 3.789 . 0 0 "[ . 1 . 2]" 1
338 1 21 THR H 1 22 PRO HD3 4.000 . 4.500 4.717 4.613 4.771 0.271 14 0 "[ . 1 . 2]" 1
339 1 21 THR H 1 22 PRO HD2 4.000 . 4.500 4.774 4.748 4.795 0.295 9 0 "[ . 1 . 2]" 1
340 1 21 THR HA 1 22 PRO QG 5.000 . 6.000 3.798 3.763 3.826 . 0 0 "[ . 1 . 2]" 1
341 1 21 THR HA 1 22 PRO HD3 3.000 . 4.000 2.104 2.039 2.271 . 0 0 "[ . 1 . 2]" 1
342 1 21 THR HA 1 22 PRO HD2 3.000 . 4.000 2.122 1.945 2.235 . 0 0 "[ . 1 . 2]" 1
343 1 21 THR MG 1 22 PRO HD2 4.000 . 5.000 1.750 1.692 1.951 . 0 0 "[ . 1 . 2]" 1
344 1 21 THR MG 1 22 PRO HD3 4.000 . 5.000 3.054 2.904 3.392 . 0 0 "[ . 1 . 2]" 1
345 1 21 THR HB 1 23 GLU H 5.000 . 5.000 5.185 5.146 5.229 0.229 12 0 "[ . 1 . 2]" 1
346 1 21 THR MG 1 24 ALA H 5.000 . 6.000 4.874 4.831 4.968 . 0 0 "[ . 1 . 2]" 1
347 1 21 THR MG 1 25 LEU H 5.000 . 6.000 3.357 3.183 3.680 . 0 0 "[ . 1 . 2]" 1
348 1 21 THR HB 1 26 CYS H 5.000 . 5.000 4.505 4.087 4.817 . 0 0 "[ . 1 . 2]" 1
349 1 21 THR MG 1 26 CYS H 4.000 . 5.000 2.874 2.397 3.240 . 0 0 "[ . 1 . 2]" 1
350 1 22 PRO HB3 1 23 GLU H 4.000 . 4.000 4.124 4.069 4.158 0.158 15 0 "[ . 1 . 2]" 1
351 1 22 PRO HB2 1 23 GLU H 4.000 . 4.000 3.695 3.610 3.772 . 0 0 "[ . 1 . 2]" 1
352 1 22 PRO QG 1 23 GLU H 5.000 . 6.000 4.707 4.677 4.730 . 0 0 "[ . 1 . 2]" 1
353 1 22 PRO QD 1 23 GLU H 5.000 . 6.000 4.839 4.807 4.868 . 0 0 "[ . 1 . 2]" 1
354 1 22 PRO HA 1 23 GLU H 3.000 . 3.000 2.160 2.144 2.181 . 0 0 "[ . 1 . 2]" 1
355 1 22 PRO HA 1 24 ALA H 5.000 . 5.000 3.775 3.692 3.850 . 0 0 "[ . 1 . 2]" 1
356 1 22 PRO HB2 1 24 ALA H 5.000 . 5.000 2.634 2.495 2.754 . 0 0 "[ . 1 . 2]" 1
357 1 22 PRO HB3 1 24 ALA H 5.000 . 5.000 4.202 4.076 4.313 . 0 0 "[ . 1 . 2]" 1
358 1 22 PRO QG 1 25 LEU H 5.000 . 6.000 2.521 2.390 2.641 . 0 0 "[ . 1 . 2]" 1
359 1 22 PRO HB3 1 25 LEU H 5.000 . 6.000 4.722 4.583 4.889 . 0 0 "[ . 1 . 2]" 1
360 1 22 PRO HB2 1 25 LEU H 5.000 . 5.000 3.259 3.068 3.480 . 0 0 "[ . 1 . 2]" 1
361 1 22 PRO HD2 1 25 LEU H 5.000 . 5.000 3.857 3.738 3.986 . 0 0 "[ . 1 . 2]" 1
362 1 22 PRO HD3 1 25 LEU H 5.000 . 5.000 5.094 5.058 5.137 0.137 11 0 "[ . 1 . 2]" 1
363 1 22 PRO QG 1 26 CYS H 5.000 . 6.000 4.438 4.248 4.573 . 0 0 "[ . 1 . 2]" 1
364 1 23 GLU H 1 23 GLU HA 3.000 . 3.000 2.704 2.677 2.732 . 0 0 "[ . 1 . 2]" 1
365 1 23 GLU H 1 23 GLU QB 3.000 . 3.600 2.390 1.921 2.657 . 0 0 "[ . 1 . 2]" 1
366 1 23 GLU H 1 23 GLU HG2 4.000 . 4.000 2.647 1.871 4.032 0.032 5 0 "[ . 1 . 2]" 1
367 1 23 GLU H 1 23 GLU HG3 4.000 . 4.000 3.019 1.806 3.924 . 0 0 "[ . 1 . 2]" 1
368 1 23 GLU HA 1 24 ALA H 4.000 . 4.000 3.527 3.502 3.538 . 0 0 "[ . 1 . 2]" 1
369 1 23 GLU HG3 1 24 ALA H 5.000 . 5.000 3.079 1.877 4.628 . 0 0 "[ . 1 . 2]" 1
370 1 23 GLU HG2 1 24 ALA H 5.000 . 5.000 3.239 1.913 5.096 0.096 17 0 "[ . 1 . 2]" 1
371 1 23 GLU QB 1 24 ALA H 4.000 . 5.000 3.284 2.535 3.548 . 0 0 "[ . 1 . 2]" 1
372 1 23 GLU H 1 24 ALA H 4.000 . 4.000 3.032 2.944 3.083 . 0 0 "[ . 1 . 2]" 1
373 1 23 GLU H 1 24 ALA MB 5.000 . 6.000 4.509 4.389 4.604 . 0 0 "[ . 1 . 2]" 1
374 1 23 GLU H 1 25 LEU H 5.000 . 5.000 4.722 4.563 4.880 . 0 0 "[ . 1 . 2]" 1
375 1 23 GLU HA 1 26 CYS H 5.000 . 5.000 3.298 3.099 3.623 . 0 0 "[ . 1 . 2]" 1
376 1 23 GLU HA 1 26 CYS HB3 4.000 . 4.000 3.878 3.534 4.036 0.036 3 0 "[ . 1 . 2]" 1
377 1 23 GLU HA 1 26 CYS HB2 4.000 . 4.000 2.512 2.059 3.746 . 0 0 "[ . 1 . 2]" 1
378 1 23 GLU HA 1 27 ALA H 5.000 . 5.000 3.952 3.494 4.338 . 0 0 "[ . 1 . 2]" 1
379 1 23 GLU H 1 34 ILE MD 5.000 . 6.000 4.694 4.205 4.889 . 0 0 "[ . 1 . 2]" 1
380 1 23 GLU QB 1 34 ILE MD 5.000 . 7.000 2.340 1.720 3.587 0.080 13 0 "[ . 1 . 2]" 1
381 1 24 ALA H 1 24 ALA HA 3.000 . 3.000 2.849 2.827 2.885 . 0 0 "[ . 1 . 2]" 1
382 1 24 ALA H 1 24 ALA MB 3.000 . 3.600 2.007 1.904 2.147 . 0 0 "[ . 1 . 2]" 1
383 1 24 ALA H 1 25 LEU H 3.000 . 3.000 2.783 2.649 2.908 . 0 0 "[ . 1 . 2]" 1
384 1 24 ALA HA 1 25 LEU H 4.000 . 4.000 3.592 3.566 3.607 . 0 0 "[ . 1 . 2]" 1
385 1 24 ALA H 1 25 LEU QB 5.000 . 6.000 4.357 4.207 4.527 . 0 0 "[ . 1 . 2]" 1
386 1 24 ALA MB 1 25 LEU H 3.000 . 4.000 2.446 2.279 2.655 . 0 0 "[ . 1 . 2]" 1
387 1 24 ALA H 1 26 CYS H 5.000 . 5.000 4.023 3.778 4.369 . 0 0 "[ . 1 . 2]" 1
388 1 24 ALA HA 1 27 ALA H 5.000 . 5.000 3.676 3.511 3.847 . 0 0 "[ . 1 . 2]" 1
389 1 24 ALA HA 1 27 ALA MB 4.000 . 5.000 3.041 2.430 3.552 . 0 0 "[ . 1 . 2]" 1
390 1 24 ALA HA 1 28 THR H 5.000 . 5.000 4.421 3.967 4.760 . 0 0 "[ . 1 . 2]" 1
391 1 24 ALA HA 1 34 ILE MD 3.000 . 4.000 2.273 1.693 2.855 0.107 5 0 "[ . 1 . 2]" 1
392 1 24 ALA H 1 34 ILE MD 4.000 . 5.000 3.329 3.068 3.756 . 0 0 "[ . 1 . 2]" 1
393 1 24 ALA H 1 34 ILE QG 5.000 . 6.000 4.689 3.591 5.447 . 0 0 "[ . 1 . 2]" 1
394 1 25 LEU H 1 25 LEU HA 3.000 . 3.000 2.894 2.866 2.930 . 0 0 "[ . 1 . 2]" 1
395 1 25 LEU H 1 25 LEU HB2 3.000 . 3.000 1.959 1.859 2.050 . 0 0 "[ . 1 . 2]" 1
396 1 25 LEU HA 1 25 LEU MD1 3.000 . 4.000 3.025 1.892 3.409 . 0 0 "[ . 1 . 2]" 1
397 1 25 LEU HA 1 25 LEU MD2 3.000 . 4.000 3.031 1.967 3.426 . 0 0 "[ . 1 . 2]" 1
398 1 25 LEU H 1 25 LEU HB3 3.000 . 3.000 3.043 2.883 3.169 0.169 15 0 "[ . 1 . 2]" 1
399 1 25 LEU H 1 25 LEU HG 4.000 . 4.000 4.014 3.856 4.104 0.104 15 0 "[ . 1 . 2]" 1
400 1 25 LEU H 1 26 CYS H 4.000 . 4.000 2.576 2.440 2.719 . 0 0 "[ . 1 . 2]" 1
401 1 25 LEU HA 1 26 CYS H 5.000 . 5.000 3.540 3.469 3.597 . 0 0 "[ . 1 . 2]" 1
402 1 25 LEU HG 1 26 CYS H 5.000 . 5.000 4.888 4.700 5.055 0.055 9 0 "[ . 1 . 2]" 1
403 1 25 LEU HB3 1 26 CYS H 4.000 . 4.000 2.922 2.576 3.309 . 0 0 "[ . 1 . 2]" 1
404 1 25 LEU HB2 1 26 CYS H 4.000 . 4.000 3.336 2.942 3.567 . 0 0 "[ . 1 . 2]" 1
405 1 25 LEU MD1 1 26 CYS H 5.000 . 6.000 4.747 4.201 4.987 . 0 0 "[ . 1 . 2]" 1
406 1 25 LEU MD2 1 26 CYS H 5.000 . 6.000 4.356 3.872 4.762 . 0 0 "[ . 1 . 2]" 1
407 1 25 LEU H 1 26 CYS QB 5.000 . 6.000 4.572 4.410 4.757 . 0 0 "[ . 1 . 2]" 1
408 1 25 LEU H 1 27 ALA H 5.000 . 5.000 4.027 3.821 4.387 . 0 0 "[ . 1 . 2]" 1
409 1 25 LEU HA 1 27 ALA H 5.000 . 5.000 4.194 3.904 4.786 . 0 0 "[ . 1 . 2]" 1
410 1 25 LEU H 1 28 THR H 5.000 . 5.000 4.818 4.619 4.991 . 0 0 "[ . 1 . 2]" 1
411 1 25 LEU HA 1 28 THR H 5.000 . 5.000 3.572 3.224 4.147 . 0 0 "[ . 1 . 2]" 1
412 1 25 LEU HA 1 28 THR HB 5.000 . 5.000 2.503 2.021 3.500 . 0 0 "[ . 1 . 2]" 1
413 1 25 LEU HA 1 29 TYR H 5.000 . 5.000 4.308 3.875 4.745 . 0 0 "[ . 1 . 2]" 1
414 1 25 LEU H 1 34 ILE MD 5.000 . 6.000 4.750 4.446 4.989 . 0 0 "[ . 1 . 2]" 1
415 1 26 CYS H 1 26 CYS HA 3.000 . 3.000 2.917 2.842 2.970 . 0 0 "[ . 1 . 2]" 1
416 1 26 CYS H 1 26 CYS HB3 4.000 . 4.000 3.485 3.126 3.573 . 0 0 "[ . 1 . 2]" 1
417 1 26 CYS H 1 26 CYS HB2 4.000 . 4.000 2.408 2.045 2.592 . 0 0 "[ . 1 . 2]" 1
418 1 26 CYS H 1 27 ALA H 4.000 . 4.000 2.515 2.339 2.780 . 0 0 "[ . 1 . 2]" 1
419 1 26 CYS HA 1 27 ALA H 5.000 . 5.000 3.498 3.423 3.594 . 0 0 "[ . 1 . 2]" 1
420 1 26 CYS HB3 1 27 ALA H 5.000 . 5.000 3.904 3.274 4.165 . 0 0 "[ . 1 . 2]" 1
421 1 26 CYS HB2 1 27 ALA H 5.000 . 5.000 3.015 2.456 3.675 . 0 0 "[ . 1 . 2]" 1
422 1 26 CYS H 1 27 ALA MB 5.000 . 6.000 4.092 3.851 4.383 . 0 0 "[ . 1 . 2]" 1
423 1 26 CYS HA 1 29 TYR H 4.000 . 4.000 3.579 3.002 3.921 . 0 0 "[ . 1 . 2]" 1
424 1 26 CYS HA 1 29 TYR QB 5.000 . 6.000 3.038 2.166 3.816 . 0 0 "[ . 1 . 2]" 1
425 1 26 CYS H 1 34 ILE MD 5.000 . 6.000 4.649 4.269 4.945 . 0 0 "[ . 1 . 2]" 1
426 1 27 ALA H 1 27 ALA HA 3.000 . 3.000 2.951 2.880 2.975 . 0 0 "[ . 1 . 2]" 1
427 1 27 ALA H 1 27 ALA MB 3.000 . 3.600 2.126 1.941 2.235 . 0 0 "[ . 1 . 2]" 1
428 1 27 ALA H 1 28 THR MG 5.000 . 6.000 5.074 4.944 5.166 . 0 0 "[ . 1 . 2]" 1
429 1 27 ALA H 1 28 THR H 4.000 . 4.000 2.190 2.020 2.502 . 0 0 "[ . 1 . 2]" 1
430 1 27 ALA HA 1 28 THR H 3.000 . 3.000 3.330 3.213 3.427 0.427 6 0 "[ . 1 . 2]" 1
431 1 27 ALA MB 1 28 THR H 3.000 . 4.000 2.955 2.422 3.296 . 0 0 "[ . 1 . 2]" 1
432 1 27 ALA HA 1 29 TYR H 5.000 . 5.000 4.108 3.908 4.513 . 0 0 "[ . 1 . 2]" 1
433 1 27 ALA HA 1 30 THR H 4.000 . 4.000 3.444 3.312 3.856 . 0 0 "[ . 1 . 2]" 1
434 1 27 ALA HA 1 30 THR HB 4.000 . 4.000 4.018 3.959 4.079 0.079 4 0 "[ . 1 . 2]" 1
435 1 27 ALA MB 1 32 CYS H 5.000 . 6.000 3.912 3.374 4.578 . 0 0 "[ . 1 . 2]" 1
436 1 27 ALA MB 1 32 CYS HB3 5.000 . 6.000 2.497 1.812 4.153 . 0 0 "[ . 1 . 2]" 1
437 1 27 ALA MB 1 32 CYS HB2 5.000 . 6.000 3.097 1.964 4.757 . 0 0 "[ . 1 . 2]" 1
438 1 27 ALA HA 1 32 CYS HB2 5.000 . 5.000 2.756 1.868 4.986 . 0 0 "[ . 1 . 2]" 1
439 1 27 ALA HA 1 32 CYS HB3 5.000 . 5.000 2.900 1.876 4.494 . 0 0 "[ . 1 . 2]" 1
440 1 27 ALA HA 1 33 ILE HA 5.000 . 5.000 4.841 4.462 5.035 0.035 13 0 "[ . 1 . 2]" 1
441 1 27 ALA MB 1 33 ILE HA 5.000 . 6.000 2.447 1.963 2.984 . 0 0 "[ . 1 . 2]" 1
442 1 27 ALA H 1 34 ILE QG 5.000 . 6.000 5.047 4.348 5.443 . 0 0 "[ . 1 . 2]" 1
443 1 27 ALA H 1 34 ILE MD 5.000 . 6.000 3.455 3.101 3.835 . 0 0 "[ . 1 . 2]" 1
444 1 27 ALA MB 1 34 ILE MD 5.000 . 7.000 1.900 1.657 2.413 0.143 3 0 "[ . 1 . 2]" 1
445 1 28 THR H 1 28 THR HA 3.000 . 3.000 2.943 2.905 2.980 . 0 0 "[ . 1 . 2]" 1
446 1 28 THR H 1 28 THR MG 4.000 . 5.000 3.405 3.026 3.564 . 0 0 "[ . 1 . 2]" 1
447 1 28 THR H 1 28 THR HB 3.000 . 3.000 2.032 1.941 2.137 . 0 0 "[ . 1 . 2]" 1
448 1 28 THR HA 1 28 THR MG 3.000 . 3.600 2.734 2.531 3.007 . 0 0 "[ . 1 . 2]" 1
449 1 28 THR MG 1 29 TYR H 4.000 . 5.000 2.942 1.895 3.359 . 0 0 "[ . 1 . 2]" 1
450 1 28 THR H 1 29 TYR H 4.000 . 4.000 2.270 1.992 2.528 . 0 0 "[ . 1 . 2]" 1
451 1 28 THR HA 1 29 TYR H 4.000 . 4.000 3.508 3.461 3.568 . 0 0 "[ . 1 . 2]" 1
452 1 28 THR HB 1 29 TYR H 3.000 . 3.000 3.007 2.881 3.062 0.062 16 0 "[ . 1 . 2]" 1
453 1 28 THR MG 1 29 TYR HA 5.000 . 6.000 3.248 3.047 3.454 . 0 0 "[ . 1 . 2]" 1
454 1 28 THR H 1 29 TYR QD 5.000 . 7.400 5.832 4.488 6.249 . 0 0 "[ . 1 . 2]" 1
455 1 28 THR MG 1 30 THR H 5.000 . 6.000 4.728 3.918 4.909 . 0 0 "[ . 1 . 2]" 1
456 1 28 THR HA 1 31 GLY H 5.000 . 5.000 3.799 3.586 4.338 . 0 0 "[ . 1 . 2]" 1
457 1 28 THR MG 1 31 GLY H 5.000 . 6.000 4.933 4.749 5.026 . 0 0 "[ . 1 . 2]" 1
458 1 28 THR H 1 34 ILE MD 5.000 . 6.000 4.582 4.141 4.934 . 0 0 "[ . 1 . 2]" 1
459 1 29 TYR H 1 29 TYR HA 3.000 . 3.000 2.962 2.930 2.987 . 0 0 "[ . 1 . 2]" 1
460 1 29 TYR H 1 29 TYR HD1 5.000 . 5.000 4.677 4.396 5.062 0.062 11 0 "[ . 1 . 2]" 1
461 1 29 TYR H 1 29 TYR HD2 5.000 . 5.000 4.538 3.281 4.946 . 0 0 "[ . 1 . 2]" 1
462 1 29 TYR H 1 29 TYR HB3 3.000 . 3.000 2.401 2.132 3.193 0.193 13 0 "[ . 1 . 2]" 1
463 1 29 TYR H 1 29 TYR HB2 3.000 . 3.000 2.670 1.935 2.929 . 0 0 "[ . 1 . 2]" 1
464 1 29 TYR HA 1 29 TYR QD 3.000 . 5.400 2.069 1.809 2.807 . 0 0 "[ . 1 . 2]" 1
465 1 29 TYR H 1 30 THR MG 4.000 . 5.000 3.972 3.822 4.047 . 0 0 "[ . 1 . 2]" 1
466 1 29 TYR HD1 1 30 THR H 5.000 . 5.000 4.647 3.865 5.065 0.065 5 0 "[ . 1 . 2]" 1
467 1 29 TYR HD2 1 30 THR H 5.000 . 5.000 4.657 3.825 5.102 0.102 9 0 "[ . 1 . 2]" 1
468 1 29 TYR H 1 30 THR H 4.000 . 4.000 2.276 2.096 2.461 . 0 0 "[ . 1 . 2]" 1
469 1 29 TYR HA 1 30 THR H 4.000 . 4.000 3.542 3.468 3.589 . 0 0 "[ . 1 . 2]" 1
470 1 29 TYR HB2 1 30 THR H 4.000 . 4.000 3.843 2.816 4.045 0.045 14 0 "[ . 1 . 2]" 1
471 1 29 TYR HB3 1 30 THR H 4.000 . 4.000 2.693 2.464 2.957 . 0 0 "[ . 1 . 2]" 1
472 1 29 TYR H 1 31 GLY H 5.000 . 5.000 3.548 3.408 3.723 . 0 0 "[ . 1 . 2]" 1
473 1 30 THR H 1 30 THR HA 3.000 . 3.000 2.939 2.868 2.986 . 0 0 "[ . 1 . 2]" 1
474 1 30 THR H 1 30 THR HB 3.000 . 3.000 2.422 2.089 3.394 0.394 3 0 "[ . 1 . 2]" 1
475 1 30 THR HA 1 30 THR MG 3.000 . 3.600 3.052 2.174 3.167 . 0 0 "[ . 1 . 2]" 1
476 1 30 THR H 1 30 THR MG 3.000 . 4.000 2.422 2.229 2.640 . 0 0 "[ . 1 . 2]" 1
477 1 30 THR H 1 31 GLY H 3.000 . 3.000 2.377 2.107 2.673 . 0 0 "[ . 1 . 2]" 1
478 1 30 THR HA 1 31 GLY H 4.000 . 4.000 3.441 3.360 3.548 . 0 0 "[ . 1 . 2]" 1
479 1 30 THR HB 1 31 GLY H 5.000 . 5.000 3.922 3.664 4.135 . 0 0 "[ . 1 . 2]" 1
480 1 30 THR MG 1 31 GLY H 5.000 . 6.000 2.595 1.922 4.046 . 0 0 "[ . 1 . 2]" 1
481 1 30 THR HB 1 32 CYS H 5.000 . 5.000 4.349 3.221 4.678 . 0 0 "[ . 1 . 2]" 1
482 1 30 THR MG 1 32 CYS H 5.000 . 6.000 2.086 1.706 4.468 0.094 20 0 "[ . 1 . 2]" 1
483 1 30 THR HA 1 32 CYS H 5.000 . 5.000 4.601 4.367 4.865 . 0 0 "[ . 1 . 2]" 1
484 1 31 GLY H 1 31 GLY HA3 3.000 . 3.000 2.982 2.947 2.998 . 0 0 "[ . 1 . 2]" 1
485 1 31 GLY H 1 31 GLY HA2 3.000 . 3.000 2.455 2.385 2.548 . 0 0 "[ . 1 . 2]" 1
486 1 31 GLY H 1 32 CYS H 3.000 . 3.000 2.861 2.198 3.033 0.033 8 0 "[ . 1 . 2]" 1
487 1 31 GLY HA3 1 32 CYS H 4.000 . 4.000 2.951 2.778 3.466 . 0 0 "[ . 1 . 2]" 1
488 1 31 GLY HA2 1 32 CYS H 4.000 . 4.000 3.491 3.042 3.589 . 0 0 "[ . 1 . 2]" 1
489 1 32 CYS H 1 32 CYS HA 3.000 . 3.000 2.800 2.745 2.996 . 0 0 "[ . 1 . 2]" 1
490 1 32 CYS H 1 32 CYS HB2 4.000 . 4.000 2.365 1.963 3.426 . 0 0 "[ . 1 . 2]" 1
491 1 32 CYS H 1 32 CYS HB3 4.000 . 4.000 3.128 2.225 3.595 . 0 0 "[ . 1 . 2]" 1
492 1 32 CYS HA 1 33 ILE H 4.000 . 4.000 2.493 2.314 2.651 . 0 0 "[ . 1 . 2]" 1
493 1 32 CYS H 1 33 ILE H 5.000 . 5.000 4.668 4.500 4.714 . 0 0 "[ . 1 . 2]" 1
494 1 32 CYS H 1 33 ILE MG 5.000 . 6.000 4.540 4.119 4.813 . 0 0 "[ . 1 . 2]" 1
495 1 32 CYS HA 1 33 ILE MG 5.000 . 6.000 3.248 2.829 3.614 . 0 0 "[ . 1 . 2]" 1
496 1 32 CYS HB3 1 33 ILE H 4.000 . 4.000 2.980 2.227 3.965 . 0 0 "[ . 1 . 2]" 1
497 1 32 CYS HB2 1 33 ILE H 4.000 . 4.000 3.819 3.117 4.015 0.015 10 0 "[ . 1 . 2]" 1
498 1 33 ILE H 1 33 ILE HA 3.000 . 3.000 2.982 2.947 3.000 0.000 13 0 "[ . 1 . 2]" 1
499 1 33 ILE H 1 33 ILE HB 4.000 . 4.000 3.824 3.743 3.938 . 0 0 "[ . 1 . 2]" 1
500 1 33 ILE H 1 33 ILE QG 4.000 . 5.000 2.089 1.846 2.356 . 0 0 "[ . 1 . 2]" 1
501 1 33 ILE H 1 33 ILE MG 3.000 . 4.000 2.913 2.550 3.171 . 0 0 "[ . 1 . 2]" 1
502 1 33 ILE H 1 33 ILE MD 5.000 . 6.000 3.788 3.305 4.057 . 0 0 "[ . 1 . 2]" 1
503 1 33 ILE HA 1 33 ILE MG 3.000 . 3.600 2.317 2.165 2.488 . 0 0 "[ . 1 . 2]" 1
504 1 33 ILE HA 1 33 ILE MD 4.000 . 5.000 3.964 3.570 4.122 . 0 0 "[ . 1 . 2]" 1
505 1 33 ILE HA 1 34 ILE H 3.000 . 3.000 2.320 2.244 2.464 . 0 0 "[ . 1 . 2]" 1
506 1 33 ILE H 1 34 ILE H 5.000 . 5.000 4.420 4.315 4.505 . 0 0 "[ . 1 . 2]" 1
507 1 33 ILE HB 1 34 ILE H 3.000 . 3.000 2.934 2.517 3.059 0.059 16 0 "[ . 1 . 2]" 1
508 1 33 ILE MG 1 34 ILE H 4.000 . 5.000 3.905 3.654 4.081 . 0 0 "[ . 1 . 2]" 1
509 1 33 ILE QG 1 34 ILE H 5.000 . 6.000 3.987 3.377 4.378 . 0 0 "[ . 1 . 2]" 1
510 1 33 ILE H 1 44 TYR QD 5.000 . 7.400 5.891 4.650 6.855 . 0 0 "[ . 1 . 2]" 1
511 1 33 ILE MG 1 44 TYR QE 4.000 . 7.400 4.779 3.421 5.531 . 0 0 "[ . 1 . 2]" 1
512 1 33 ILE MD 1 44 TYR QD 5.000 . 8.400 2.973 1.914 4.032 . 0 0 "[ . 1 . 2]" 1
513 1 33 ILE MD 1 44 TYR QE 5.000 . 8.400 4.222 2.862 5.196 . 0 0 "[ . 1 . 2]" 1
514 1 34 ILE H 1 34 ILE HA 3.000 . 3.000 2.985 2.929 2.996 . 0 0 "[ . 1 . 2]" 1
515 1 34 ILE H 1 34 ILE HG12 4.000 . 4.000 3.606 1.814 4.093 0.093 20 0 "[ . 1 . 2]" 1
516 1 34 ILE H 1 34 ILE HG13 4.000 . 4.000 3.131 2.589 3.741 . 0 0 "[ . 1 . 2]" 1
517 1 34 ILE H 1 34 ILE MD 5.000 . 6.000 2.585 1.913 3.938 . 0 0 "[ . 1 . 2]" 1
518 1 34 ILE H 1 34 ILE HB 3.000 . 3.000 2.496 2.144 2.730 . 0 0 "[ . 1 . 2]" 1
519 1 34 ILE HA 1 34 ILE MG 3.000 . 3.600 2.327 2.087 2.542 . 0 0 "[ . 1 . 2]" 1
520 1 34 ILE HA 1 34 ILE MD 4.000 . 5.000 3.226 1.926 3.886 . 0 0 "[ . 1 . 2]" 1
521 1 34 ILE HA 1 35 ILE H 4.000 . 4.000 2.330 2.237 2.581 . 0 0 "[ . 1 . 2]" 1
522 1 34 ILE HB 1 35 ILE H 5.000 . 5.000 3.867 3.127 4.303 . 0 0 "[ . 1 . 2]" 1
523 1 34 ILE H 1 35 ILE H 5.000 . 5.000 4.540 4.394 4.618 . 0 0 "[ . 1 . 2]" 1
524 1 34 ILE MG 1 35 ILE H 4.000 . 5.000 2.170 1.849 2.549 . 0 0 "[ . 1 . 2]" 1
525 1 34 ILE HG13 1 35 ILE H 5.000 . 5.000 4.625 3.968 5.130 0.130 8 0 "[ . 1 . 2]" 1
526 1 34 ILE HG12 1 35 ILE H 5.000 . 5.000 4.860 4.435 5.044 0.044 7 0 "[ . 1 . 2]" 1
527 1 35 ILE H 1 35 ILE HA 3.000 . 3.000 2.967 2.899 2.999 . 0 0 "[ . 1 . 2]" 1
528 1 35 ILE H 1 35 ILE QG 4.000 . 5.000 2.509 1.954 4.007 . 0 0 "[ . 1 . 2]" 1
529 1 35 ILE H 1 35 ILE MG 4.000 . 5.000 3.036 2.372 3.631 . 0 0 "[ . 1 . 2]" 1
530 1 35 ILE H 1 35 ILE MD 5.000 . 6.000 2.995 1.746 4.693 0.054 1 0 "[ . 1 . 2]" 1
531 1 35 ILE H 1 36 PRO HD3 5.000 . 5.000 4.769 4.348 5.046 0.046 15 0 "[ . 1 . 2]" 1
532 1 35 ILE H 1 36 PRO HD2 5.000 . 5.000 4.858 4.723 4.983 . 0 0 "[ . 1 . 2]" 1
533 1 35 ILE HA 1 36 PRO QD 4.000 . 5.000 2.067 1.926 2.250 . 0 0 "[ . 1 . 2]" 1
534 1 35 ILE HB 1 36 PRO QD 3.000 . 4.000 2.285 1.826 3.479 . 0 0 "[ . 1 . 2]" 1
535 1 35 ILE MG 1 36 PRO QD 4.000 . 6.000 3.046 2.058 3.956 . 0 0 "[ . 1 . 2]" 1
536 1 35 ILE HA 1 37 GLY H 5.000 . 5.000 4.255 3.592 4.751 . 0 0 "[ . 1 . 2]" 1
537 1 35 ILE HB 1 37 GLY H 5.000 . 5.000 3.288 2.235 4.697 . 0 0 "[ . 1 . 2]" 1
538 1 35 ILE QG 1 37 GLY H 4.000 . 5.000 3.037 1.811 4.407 . 0 0 "[ . 1 . 2]" 1
539 1 35 ILE MD 1 37 GLY H 5.000 . 6.000 3.120 2.011 4.124 . 0 0 "[ . 1 . 2]" 1
540 1 35 ILE MD 1 38 ALA H 5.000 . 6.000 3.910 2.904 4.834 . 0 0 "[ . 1 . 2]" 1
541 1 35 ILE MD 1 39 THR H 4.000 . 5.000 3.424 2.007 4.243 . 0 0 "[ . 1 . 2]" 1
542 1 35 ILE QG 1 40 CYS H 5.000 . 6.000 4.344 2.816 5.398 . 0 0 "[ . 1 . 2]" 1
543 1 35 ILE MD 1 40 CYS H 5.000 . 6.000 2.977 2.014 4.285 . 0 0 "[ . 1 . 2]" 1
544 1 35 ILE MD 1 40 CYS HA 4.000 . 5.000 3.252 2.029 4.053 . 0 0 "[ . 1 . 2]" 1
545 1 35 ILE MD 1 41 PRO QD 5.000 . 7.000 4.079 2.682 4.916 . 0 0 "[ . 1 . 2]" 1
546 1 36 PRO HA 1 37 GLY H 5.000 . 5.000 3.117 2.550 3.560 . 0 0 "[ . 1 . 2]" 1
547 1 36 PRO HB2 1 37 GLY H 5.000 . 5.000 3.925 3.204 4.370 . 0 0 "[ . 1 . 2]" 1
548 1 36 PRO HB3 1 37 GLY H 5.000 . 5.000 4.465 4.078 4.694 . 0 0 "[ . 1 . 2]" 1
549 1 36 PRO HD3 1 37 GLY H 5.000 . 5.000 4.277 3.700 5.024 0.024 4 0 "[ . 1 . 2]" 1
550 1 36 PRO HD2 1 37 GLY H 5.000 . 5.000 3.385 2.400 4.635 . 0 0 "[ . 1 . 2]" 1
551 1 37 GLY H 1 37 GLY HA3 3.000 . 3.000 2.750 2.379 2.991 . 0 0 "[ . 1 . 2]" 1
552 1 37 GLY H 1 37 GLY HA2 3.000 . 3.000 2.781 2.360 2.991 . 0 0 "[ . 1 . 2]" 1
553 1 37 GLY HA3 1 38 ALA H 3.000 . 3.000 2.647 2.200 3.150 0.150 12 0 "[ . 1 . 2]" 1
554 1 37 GLY HA2 1 38 ALA H 3.000 . 3.000 2.623 2.129 3.074 0.074 5 0 "[ . 1 . 2]" 1
555 1 37 GLY H 1 38 ALA H 4.000 . 4.000 4.037 3.806 4.134 0.134 6 0 "[ . 1 . 2]" 1
556 1 37 GLY HA3 1 38 ALA MB 5.000 . 6.000 4.165 3.551 4.669 . 0 0 "[ . 1 . 2]" 1
557 1 37 GLY HA2 1 38 ALA MB 5.000 . 6.000 3.827 3.583 4.249 . 0 0 "[ . 1 . 2]" 1
558 1 37 GLY QA 1 39 THR H 5.000 . 6.000 3.511 2.911 4.822 . 0 0 "[ . 1 . 2]" 1
559 1 38 ALA H 1 38 ALA HA 3.000 . 3.000 2.901 2.372 3.004 0.004 11 0 "[ . 1 . 2]" 1
560 1 38 ALA H 1 38 ALA MB 3.000 . 3.600 2.525 1.953 2.918 . 0 0 "[ . 1 . 2]" 1
561 1 38 ALA H 1 39 THR H 3.000 . 3.000 2.371 1.742 3.125 0.125 12 0 "[ . 1 . 2]" 1
562 1 38 ALA HA 1 39 THR H 4.000 . 4.000 3.200 2.757 3.594 . 0 0 "[ . 1 . 2]" 1
563 1 38 ALA MB 1 39 THR H 3.000 . 4.000 3.187 1.828 3.645 . 0 0 "[ . 1 . 2]" 1
564 1 38 ALA HA 1 40 CYS H 5.000 . 5.000 3.740 3.017 5.157 0.157 1 0 "[ . 1 . 2]" 1
565 1 39 THR H 1 39 THR HA 3.000 . 3.000 2.853 2.337 2.994 . 0 0 "[ . 1 . 2]" 1
566 1 39 THR H 1 39 THR HB 3.000 . 3.000 2.527 2.072 3.066 0.066 17 0 "[ . 1 . 2]" 1
567 1 39 THR H 1 39 THR MG 4.000 . 5.000 2.767 1.949 3.843 . 0 0 "[ . 1 . 2]" 1
568 1 39 THR HA 1 39 THR MG 3.000 . 3.600 3.069 2.012 3.162 . 0 0 "[ . 1 . 2]" 1
569 1 39 THR HB 1 40 CYS H 4.000 . 4.000 4.087 3.887 4.208 0.208 6 0 "[ . 1 . 2]" 1
570 1 39 THR MG 1 40 CYS H 3.000 . 4.000 2.989 2.354 3.200 . 0 0 "[ . 1 . 2]" 1
571 1 39 THR H 1 40 CYS H 5.000 . 5.000 2.487 1.702 4.104 0.098 12 0 "[ . 1 . 2]" 1
572 1 39 THR HA 1 40 CYS H 3.000 . 3.000 3.143 2.164 3.355 0.355 14 0 "[ . 1 . 2]" 1
573 1 40 CYS H 1 40 CYS HA 3.000 . 3.000 2.596 2.360 2.911 . 0 0 "[ . 1 . 2]" 1
574 1 40 CYS H 1 40 CYS HB2 4.000 . 4.000 2.801 2.001 3.788 . 0 0 "[ . 1 . 2]" 1
575 1 40 CYS H 1 40 CYS HB3 4.000 . 4.000 3.555 2.413 4.065 0.065 15 0 "[ . 1 . 2]" 1
576 1 40 CYS H 1 41 PRO HD3 5.000 . 5.000 4.739 3.770 5.048 0.048 18 0 "[ . 1 . 2]" 1
577 1 40 CYS H 1 41 PRO HD2 5.000 . 5.000 4.793 4.321 5.025 0.025 2 0 "[ . 1 . 2]" 1
578 1 40 CYS HA 1 41 PRO QG 5.000 . 6.000 4.044 3.822 4.494 . 0 0 "[ . 1 . 2]" 1
579 1 40 CYS HA 1 41 PRO HD2 4.000 . 4.000 2.540 2.058 3.367 . 0 0 "[ . 1 . 2]" 1
580 1 40 CYS HA 1 41 PRO HD3 4.000 . 4.000 2.288 2.105 2.684 . 0 0 "[ . 1 . 2]" 1
581 1 40 CYS QB 1 44 TYR H 5.000 . 6.000 4.501 3.440 5.239 . 0 0 "[ . 1 . 2]" 1
582 1 41 PRO HA 1 42 GLY H 3.000 . 3.000 2.709 2.390 2.882 . 0 0 "[ . 1 . 2]" 1
583 1 41 PRO HB3 1 42 GLY H 4.000 . 4.000 3.308 3.204 3.590 . 0 0 "[ . 1 . 2]" 1
584 1 41 PRO HB2 1 42 GLY H 4.000 . 4.000 2.129 1.838 2.810 . 0 0 "[ . 1 . 2]" 1
585 1 41 PRO QB 1 43 ASP H 4.000 . 5.000 2.267 2.067 2.553 . 0 0 "[ . 1 . 2]" 1
586 1 41 PRO QG 1 43 ASP H 5.000 . 6.000 2.941 2.392 3.621 . 0 0 "[ . 1 . 2]" 1
587 1 41 PRO QG 1 44 TYR H 5.000 . 6.000 2.122 1.863 2.364 . 0 0 "[ . 1 . 2]" 1
588 1 41 PRO QD 1 45 ALA H 5.000 . 6.000 4.485 3.914 4.899 . 0 0 "[ . 1 . 2]" 1
589 1 41 PRO QG 1 45 ALA H 5.000 . 5.000 4.001 3.706 4.115 . 0 0 "[ . 1 . 2]" 1
590 1 42 GLY H 1 42 GLY HA3 3.000 . 3.000 2.415 2.354 2.483 . 0 0 "[ . 1 . 2]" 1
591 1 42 GLY H 1 42 GLY HA2 3.000 . 3.000 2.960 2.902 2.991 . 0 0 "[ . 1 . 2]" 1
592 1 42 GLY H 1 43 ASP H 3.000 . 3.000 2.320 2.000 2.668 . 0 0 "[ . 1 . 2]" 1
593 1 42 GLY HA2 1 43 ASP H 4.000 . 4.000 3.357 3.171 3.514 . 0 0 "[ . 1 . 2]" 1
594 1 42 GLY HA3 1 43 ASP H 4.000 . 4.000 3.225 2.975 3.407 . 0 0 "[ . 1 . 2]" 1
595 1 42 GLY H 1 43 ASP QB 5.000 . 6.000 4.005 3.549 4.434 . 0 0 "[ . 1 . 2]" 1
596 1 42 GLY HA3 1 44 TYR H 5.000 . 5.000 4.788 4.534 4.983 . 0 0 "[ . 1 . 2]" 1
597 1 42 GLY H 1 44 TYR H 5.000 . 5.000 3.951 3.418 4.256 . 0 0 "[ . 1 . 2]" 1
598 1 42 GLY HA2 1 44 TYR H 5.000 . 5.000 4.128 3.901 4.284 . 0 0 "[ . 1 . 2]" 1
599 1 42 GLY H 1 45 ALA MB 5.000 . 6.000 4.437 4.139 4.730 . 0 0 "[ . 1 . 2]" 1
600 1 42 GLY HA3 1 45 ALA H 5.000 . 5.000 4.963 4.550 5.071 0.071 12 0 "[ . 1 . 2]" 1
601 1 42 GLY HA2 1 45 ALA H 5.000 . 5.000 3.678 3.229 3.867 . 0 0 "[ . 1 . 2]" 1
602 1 42 GLY HA3 1 45 ALA MB 5.000 . 6.000 3.986 3.559 4.277 . 0 0 "[ . 1 . 2]" 1
603 1 42 GLY HA2 1 45 ALA MB 5.000 . 6.000 2.481 2.009 2.782 . 0 0 "[ . 1 . 2]" 1
604 1 43 ASP H 1 43 ASP HA 3.000 . 3.000 2.979 2.933 3.000 0.000 13 0 "[ . 1 . 2]" 1
605 1 43 ASP H 1 43 ASP QB 3.000 . 4.000 2.335 1.975 2.935 . 0 0 "[ . 1 . 2]" 1
606 1 43 ASP H 1 44 TYR H 3.000 . 3.000 2.135 1.913 2.393 . 0 0 "[ . 1 . 2]" 1
607 1 43 ASP H 1 44 TYR HD1 5.000 . 5.000 5.015 4.978 5.060 0.060 18 0 "[ . 1 . 2]" 1
608 1 43 ASP H 1 44 TYR HD2 5.000 . 5.000 4.999 4.840 5.045 0.045 4 0 "[ . 1 . 2]" 1
609 1 43 ASP HA 1 44 TYR H 4.000 . 4.000 3.471 3.390 3.526 . 0 0 "[ . 1 . 2]" 1
610 1 43 ASP QB 1 44 TYR H 5.000 2.800 6.000 3.098 2.752 3.620 0.048 20 0 "[ . 1 . 2]" 1
611 1 43 ASP H 1 45 ALA MB 5.000 . 6.000 4.133 3.829 4.539 . 0 0 "[ . 1 . 2]" 1
612 1 43 ASP H 1 45 ALA H 5.000 . 5.000 3.699 3.277 4.278 . 0 0 "[ . 1 . 2]" 1
613 1 43 ASP HA 1 45 ALA H 4.000 . 4.000 4.006 3.925 4.048 0.048 1 0 "[ . 1 . 2]" 1
614 1 44 TYR H 1 44 TYR HA 3.000 . 3.000 2.999 2.986 3.003 0.003 9 0 "[ . 1 . 2]" 1
615 1 44 TYR H 1 44 TYR HD1 5.000 . 5.000 3.787 3.473 4.200 . 0 0 "[ . 1 . 2]" 1
616 1 44 TYR H 1 44 TYR HD2 5.000 . 5.000 3.685 3.458 3.987 . 0 0 "[ . 1 . 2]" 1
617 1 44 TYR H 1 44 TYR HB2 4.000 . 4.000 2.586 2.454 2.753 . 0 0 "[ . 1 . 2]" 1
618 1 44 TYR H 1 44 TYR HB3 4.000 . 4.000 3.710 3.627 3.763 . 0 0 "[ . 1 . 2]" 1
619 1 44 TYR H 1 45 ALA H 4.000 . 4.000 2.345 2.104 2.667 . 0 0 "[ . 1 . 2]" 1
620 1 44 TYR HA 1 45 ALA H 4.000 . 4.000 3.144 2.933 3.309 . 0 0 "[ . 1 . 2]" 1
621 1 44 TYR H 1 45 ALA MB 5.000 . 6.000 3.576 3.414 3.753 . 0 0 "[ . 1 . 2]" 1
622 1 44 TYR HB2 1 45 ALA H 5.000 . 5.000 3.789 3.476 4.096 . 0 0 "[ . 1 . 2]" 1
623 1 44 TYR HB3 1 45 ALA H 5.000 . 5.000 4.471 4.307 4.588 . 0 0 "[ . 1 . 2]" 1
624 1 44 TYR QD 1 45 ALA H 5.000 . 7.400 4.461 4.429 4.525 . 0 0 "[ . 1 . 2]" 1
625 1 44 TYR HA 1 46 ASN H 5.000 . 5.000 3.221 3.115 3.283 . 0 0 "[ . 1 . 2]" 1
626 1 45 ALA H 1 45 ALA HA 3.000 . 3.000 2.950 2.937 2.969 . 0 0 "[ . 1 . 2]" 1
627 1 45 ALA H 1 45 ALA MB 3.000 . 3.600 2.056 1.972 2.202 . 0 0 "[ . 1 . 2]" 1
628 1 45 ALA MB 1 46 ASN H 4.000 . 5.000 3.595 3.512 3.618 . 0 0 "[ . 1 . 2]" 1
629 1 45 ALA H 1 46 ASN H 3.000 . 3.000 2.985 2.773 3.026 0.026 16 0 "[ . 1 . 2]" 1
630 1 45 ALA H 1 46 ASN QB 5.000 . 5.000 4.022 3.912 4.209 . 0 0 "[ . 1 . 2]" 1
631 1 45 ALA HA 1 46 ASN H 3.000 . 3.000 3.006 2.975 3.078 0.078 7 0 "[ . 1 . 2]" 1
632 1 46 ASN H 1 46 ASN HA 3.000 . 3.000 2.989 2.934 3.003 0.003 5 0 "[ . 1 . 2]" 1
633 1 46 ASN H 1 46 ASN QD 4.000 . 5.000 4.232 3.515 4.554 . 0 0 "[ . 1 . 2]" 1
634 1 46 ASN H 1 46 ASN HB2 4.000 . 4.000 2.498 2.128 3.993 . 0 0 "[ . 1 . 2]" 1
635 1 46 ASN H 1 46 ASN HB3 4.000 . 4.000 3.053 2.328 3.500 . 0 0 "[ . 1 . 2]" 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 40
_Distance_constraint_stats_list.Viol_count 114
_Distance_constraint_stats_list.Viol_total 62.989
_Distance_constraint_stats_list.Viol_max 0.101
_Distance_constraint_stats_list.Viol_rms 0.0123
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0039
_Distance_constraint_stats_list.Viol_average_violations_only 0.0276
_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 1 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 CYS 0.120 0.034 7 0 "[ . 1 . 2]"
1 4 CYS 0.084 0.020 3 0 "[ . 1 . 2]"
1 6 SER 0.015 0.008 13 0 "[ . 1 . 2]"
1 7 ILE 0.012 0.012 3 0 "[ . 1 . 2]"
1 8 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 ALA 0.015 0.015 14 0 "[ . 1 . 2]"
1 10 ARG 0.264 0.047 2 0 "[ . 1 . 2]"
1 11 SER 0.171 0.082 13 0 "[ . 1 . 2]"
1 12 ASN 0.013 0.013 6 0 "[ . 1 . 2]"
1 13 PHE 0.583 0.079 19 0 "[ . 1 . 2]"
1 14 ASN 0.081 0.047 2 0 "[ . 1 . 2]"
1 15 VAL 0.159 0.082 13 0 "[ . 1 . 2]"
1 16 CYS 0.013 0.013 6 0 "[ . 1 . 2]"
1 17 ARG 0.568 0.079 19 0 "[ . 1 . 2]"
1 22 PRO 0.373 0.101 16 0 "[ . 1 . 2]"
1 23 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 ALA 0.297 0.060 19 0 "[ . 1 . 2]"
1 25 LEU 0.423 0.071 16 0 "[ . 1 . 2]"
1 26 CYS 0.895 0.101 16 0 "[ . 1 . 2]"
1 27 ALA 0.299 0.050 18 0 "[ . 1 . 2]"
1 28 THR 0.297 0.060 19 0 "[ . 1 . 2]"
1 29 TYR 0.423 0.071 16 0 "[ . 1 . 2]"
1 30 THR 0.522 0.071 2 0 "[ . 1 . 2]"
1 31 GLY 0.299 0.050 18 0 "[ . 1 . 2]"
1 33 ILE 0.120 0.034 7 0 "[ . 1 . 2]"
1 35 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 46 ASN 0.252 0.041 11 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 3 CYS H 1 33 ILE O 2.300 . 2.500 2.248 1.795 2.523 0.023 19 0 "[ . 1 . 2]" 2
2 1 3 CYS N 1 33 ILE O 3.300 2.500 3.500 3.020 2.656 3.315 . 0 0 "[ . 1 . 2]" 2
3 1 3 CYS O 1 33 ILE H 2.300 . 2.500 2.356 2.061 2.534 0.034 7 0 "[ . 1 . 2]" 2
4 1 3 CYS O 1 33 ILE N 3.300 2.500 3.500 3.254 3.013 3.449 . 0 0 "[ . 1 . 2]" 2
5 1 1 THR O 1 35 ILE H 2.300 . 2.500 2.124 1.724 2.496 . 0 0 "[ . 1 . 2]" 2
6 1 1 THR O 1 35 ILE N 3.300 2.500 3.500 3.008 2.644 3.399 . 0 0 "[ . 1 . 2]" 2
7 1 4 CYS H 1 46 ASN OXT 2.300 . 2.500 2.364 1.852 2.520 0.020 3 0 "[ . 1 . 2]" 2
8 1 4 CYS N 1 46 ASN OXT 3.300 2.500 3.500 3.152 2.661 3.376 . 0 0 "[ . 1 . 2]" 2
9 1 4 CYS O 1 46 ASN H 2.300 . 2.500 2.186 1.787 2.515 0.015 4 0 "[ . 1 . 2]" 2
10 1 4 CYS O 1 46 ASN N 3.300 2.500 3.500 2.953 2.547 3.336 . 0 0 "[ . 1 . 2]" 2
11 1 10 ARG HE 1 46 ASN O 2.300 . 2.500 2.286 1.806 2.541 0.041 11 0 "[ . 1 . 2]" 2
12 1 10 ARG NE 1 46 ASN O 3.300 2.500 3.500 3.047 2.465 3.512 0.035 11 0 "[ . 1 . 2]" 2
13 1 6 SER O 1 10 ARG H 2.300 . 2.500 2.271 1.963 2.508 0.008 13 0 "[ . 1 . 2]" 2
14 1 6 SER O 1 10 ARG N 3.300 2.500 3.500 3.166 2.896 3.422 . 0 0 "[ . 1 . 2]" 2
15 1 7 ILE O 1 11 SER H 2.300 . 2.500 2.001 1.610 2.512 0.012 3 0 "[ . 1 . 2]" 2
16 1 7 ILE O 1 11 SER N 3.300 2.500 3.500 2.834 2.518 3.418 . 0 0 "[ . 1 . 2]" 2
17 1 8 VAL O 1 12 ASN H 2.300 . 2.500 2.046 1.696 2.447 . 0 0 "[ . 1 . 2]" 2
18 1 8 VAL O 1 12 ASN N 3.300 2.500 3.500 2.981 2.644 3.395 . 0 0 "[ . 1 . 2]" 2
19 1 9 ALA O 1 13 PHE H 2.300 . 2.500 2.201 1.815 2.515 0.015 14 0 "[ . 1 . 2]" 2
20 1 9 ALA O 1 13 PHE N 3.300 2.500 3.500 3.114 2.757 3.412 . 0 0 "[ . 1 . 2]" 2
21 1 10 ARG O 1 14 ASN H 2.300 . 2.500 2.159 1.724 2.547 0.047 2 0 "[ . 1 . 2]" 2
22 1 10 ARG O 1 14 ASN N 3.300 2.500 3.500 3.062 2.645 3.436 . 0 0 "[ . 1 . 2]" 2
23 1 11 SER O 1 15 VAL H 2.300 . 2.500 2.246 1.839 2.582 0.082 13 0 "[ . 1 . 2]" 2
24 1 11 SER O 1 15 VAL N 3.300 2.500 3.500 2.951 2.492 3.297 0.008 11 0 "[ . 1 . 2]" 2
25 1 12 ASN O 1 16 CYS H 2.300 . 2.500 2.078 1.714 2.513 0.013 6 0 "[ . 1 . 2]" 2
26 1 12 ASN O 1 16 CYS N 3.300 2.500 3.500 2.874 2.566 3.288 . 0 0 "[ . 1 . 2]" 2
27 1 13 PHE O 1 17 ARG H 2.300 . 2.500 2.521 2.428 2.579 0.079 19 0 "[ . 1 . 2]" 2
28 1 13 PHE O 1 17 ARG N 3.300 2.500 3.500 3.315 3.187 3.422 . 0 0 "[ . 1 . 2]" 2
29 1 22 PRO O 1 26 CYS H 2.300 . 2.500 2.504 2.430 2.601 0.101 16 0 "[ . 1 . 2]" 2
30 1 22 PRO O 1 26 CYS N 3.300 2.500 3.500 3.427 3.347 3.516 0.016 16 0 "[ . 1 . 2]" 2
31 1 23 GLU O 1 27 ALA H 2.300 . 2.500 1.984 1.740 2.330 . 0 0 "[ . 1 . 2]" 2
32 1 23 GLU O 1 27 ALA N 3.300 2.500 3.500 2.764 2.565 3.008 . 0 0 "[ . 1 . 2]" 2
33 1 24 ALA O 1 28 THR H 2.300 . 2.500 2.440 2.224 2.560 0.060 19 0 "[ . 1 . 2]" 2
34 1 24 ALA O 1 28 THR N 3.300 2.500 3.500 3.084 2.891 3.445 . 0 0 "[ . 1 . 2]" 2
35 1 25 LEU O 1 29 TYR H 2.300 . 2.500 2.437 2.168 2.571 0.071 16 0 "[ . 1 . 2]" 2
36 1 25 LEU O 1 29 TYR N 3.300 2.500 3.500 3.246 2.980 3.432 . 0 0 "[ . 1 . 2]" 2
37 1 26 CYS O 1 30 THR H 2.300 . 2.500 2.371 1.572 2.571 0.071 2 0 "[ . 1 . 2]" 2
38 1 26 CYS O 1 30 THR N 3.300 2.500 3.500 3.227 2.484 3.463 0.016 16 0 "[ . 1 . 2]" 2
39 1 27 ALA O 1 31 GLY H 2.300 . 2.500 2.472 2.302 2.550 0.050 18 0 "[ . 1 . 2]" 2
40 1 27 ALA O 1 31 GLY N 3.300 2.500 3.500 3.097 2.901 3.261 . 0 0 "[ . 1 . 2]" 2
stop_
save_
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