NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
604805 |
5aaq   |
25734 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5aaq
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 857
_Distance_constraint_stats_list.Viol_count 658
_Distance_constraint_stats_list.Viol_total 263.918
_Distance_constraint_stats_list.Viol_max 0.123
_Distance_constraint_stats_list.Viol_rms 0.0055
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0008
_Distance_constraint_stats_list.Viol_average_violations_only 0.0201
_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 4 SER 0.054 0.023 5 0 "[ . 1 . 2]"
1 5 PRO 0.097 0.023 5 0 "[ . 1 . 2]"
1 6 LEU 0.188 0.044 11 0 "[ . 1 . 2]"
1 7 SER 0.202 0.044 11 0 "[ . 1 . 2]"
1 8 ILE 0.062 0.037 3 0 "[ . 1 . 2]"
1 9 LYS 0.094 0.043 18 0 "[ . 1 . 2]"
1 10 LYS 0.092 0.043 18 0 "[ . 1 . 2]"
1 11 CYS 1.231 0.069 6 0 "[ . 1 . 2]"
1 12 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 ILE 1.255 0.069 6 0 "[ . 1 . 2]"
1 14 CYS 0.017 0.012 8 0 "[ . 1 . 2]"
1 15 LYS 0.015 0.007 16 0 "[ . 1 . 2]"
1 16 ALA 0.031 0.013 4 0 "[ . 1 . 2]"
1 17 ASP 0.016 0.013 4 0 "[ . 1 . 2]"
1 18 ASP 0.073 0.036 15 0 "[ . 1 . 2]"
1 19 ILE 0.073 0.036 15 0 "[ . 1 . 2]"
1 21 ASP 0.003 0.003 17 0 "[ . 1 . 2]"
1 22 HIS 0.015 0.009 16 0 "[ . 1 . 2]"
1 23 THR 0.003 0.003 17 0 "[ . 1 . 2]"
1 24 LEU 0.004 0.002 11 0 "[ . 1 . 2]"
1 25 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 26 GLN 0.039 0.016 16 0 "[ . 1 . 2]"
1 27 GLN 0.040 0.016 16 0 "[ . 1 . 2]"
1 28 GLN 0.004 0.002 11 0 "[ . 1 . 2]"
1 29 MET 0.035 0.035 3 0 "[ . 1 . 2]"
1 30 GLN 0.035 0.035 3 0 "[ . 1 . 2]"
1 31 PRO 0.000 0.000 14 0 "[ . 1 . 2]"
1 32 LEU 2.056 0.087 15 0 "[ . 1 . 2]"
1 33 CYS 0.385 0.050 8 0 "[ . 1 . 2]"
1 34 PHE 2.227 0.123 16 0 "[ . 1 . 2]"
1 35 ASN 0.478 0.123 16 0 "[ . 1 . 2]"
1 36 CYS 0.179 0.011 2 0 "[ . 1 . 2]"
1 37 PRO 1.018 0.055 2 0 "[ . 1 . 2]"
1 38 ILE 1.686 0.055 2 0 "[ . 1 . 2]"
1 39 CYS 0.990 0.043 3 0 "[ . 1 . 2]"
1 40 ASP 0.162 0.011 2 0 "[ . 1 . 2]"
1 41 LYS 0.097 0.011 1 0 "[ . 1 . 2]"
1 42 ILE 0.203 0.018 8 0 "[ . 1 . 2]"
1 43 PHE 1.062 0.053 1 0 "[ . 1 . 2]"
1 44 PRO 0.270 0.050 8 0 "[ . 1 . 2]"
1 45 ALA 0.298 0.057 3 0 "[ . 1 . 2]"
1 46 THR 0.968 0.055 11 0 "[ . 1 . 2]"
1 47 GLU 0.508 0.073 16 0 "[ . 1 . 2]"
1 48 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 49 GLN 0.901 0.055 11 0 "[ . 1 . 2]"
1 50 ILE 0.158 0.020 1 0 "[ . 1 . 2]"
1 51 PHE 0.960 0.066 15 0 "[ . 1 . 2]"
1 52 GLU 0.215 0.033 3 0 "[ . 1 . 2]"
1 53 ASP 0.016 0.008 1 0 "[ . 1 . 2]"
1 54 HIS 1.020 0.029 8 0 "[ . 1 . 2]"
1 55 VAL 2.021 0.066 15 0 "[ . 1 . 2]"
1 56 PHE 0.115 0.009 15 0 "[ . 1 . 2]"
1 57 CYS 0.880 0.038 8 0 "[ . 1 . 2]"
1 58 HIS 2.205 0.043 3 0 "[ . 1 . 2]"
1 59 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 60 LEU 0.339 0.021 20 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 6 LEU H 1 6 LEU HG 4.000 . 4.750 3.910 2.264 4.710 . 0 0 "[ . 1 . 2]" 1
2 1 6 LEU H 1 6 LEU MD1 5.000 . 6.000 3.733 1.951 4.774 . 0 0 "[ . 1 . 2]" 1
3 1 6 LEU H 1 6 LEU MD2 5.000 . 6.000 4.191 2.215 4.870 . 0 0 "[ . 1 . 2]" 1
4 1 6 LEU H 1 6 LEU QB 3.000 . 3.500 2.585 2.174 3.251 . 0 0 "[ . 1 . 2]" 1
5 1 6 LEU HA 1 6 LEU HG 4.000 . 4.750 2.555 2.131 3.654 . 0 0 "[ . 1 . 2]" 1
6 1 6 LEU HA 1 6 LEU MD2 4.000 . 4.750 3.134 1.998 3.850 . 0 0 "[ . 1 . 2]" 1
7 1 8 ILE H 1 8 ILE HB 4.000 . 4.750 3.239 2.585 3.847 . 0 0 "[ . 1 . 2]" 1
8 1 8 ILE H 1 8 ILE MD 5.000 . 6.000 3.645 1.986 4.975 . 0 0 "[ . 1 . 2]" 1
9 1 8 ILE H 1 8 ILE QG 4.000 . 4.750 3.042 1.956 4.198 . 0 0 "[ . 1 . 2]" 1
10 1 8 ILE HA 1 8 ILE MD 4.000 . 4.750 3.470 2.015 4.165 . 0 0 "[ . 1 . 2]" 1
11 1 8 ILE HA 1 8 ILE QG 3.000 . 3.500 2.806 2.268 3.431 . 0 0 "[ . 1 . 2]" 1
12 1 8 ILE MD 1 8 ILE MG 3.000 . 3.500 2.644 1.796 3.254 0.004 3 0 "[ . 1 . 2]" 1
13 1 9 LYS H 1 9 LYS HA 3.000 . 3.500 2.877 2.272 2.947 . 0 0 "[ . 1 . 2]" 1
14 1 9 LYS H 1 9 LYS QG 4.000 . 4.750 3.968 2.151 4.284 . 0 0 "[ . 1 . 2]" 1
15 1 9 LYS H 1 9 LYS QD 5.000 . 6.000 4.424 2.934 5.320 . 0 0 "[ . 1 . 2]" 1
16 1 9 LYS QB 1 9 LYS QD 3.000 . 3.500 2.138 1.945 2.408 . 0 0 "[ . 1 . 2]" 1
17 1 9 LYS QB 1 9 LYS QE 4.000 . 4.750 3.192 1.996 3.802 . 0 0 "[ . 1 . 2]" 1
18 1 10 LYS QB 1 10 LYS QD 3.000 . 3.500 2.086 1.961 2.315 . 0 0 "[ . 1 . 2]" 1
19 1 10 LYS QB 1 10 LYS QE 4.000 . 4.750 3.231 1.975 3.685 . 0 0 "[ . 1 . 2]" 1
20 1 13 ILE H 1 13 ILE HB 4.000 . 4.750 3.180 2.547 3.845 . 0 0 "[ . 1 . 2]" 1
21 1 13 ILE H 1 13 ILE MD 5.000 . 6.000 3.822 2.732 5.044 . 0 0 "[ . 1 . 2]" 1
22 1 13 ILE H 1 13 ILE QG 4.000 . 4.750 2.645 2.004 4.203 . 0 0 "[ . 1 . 2]" 1
23 1 16 ALA H 1 16 ALA HA 3.000 . 3.500 2.837 2.810 2.878 . 0 0 "[ . 1 . 2]" 1
24 1 19 ILE H 1 19 ILE HB 4.000 . 4.750 3.356 2.616 3.980 . 0 0 "[ . 1 . 2]" 1
25 1 19 ILE H 1 19 ILE MD 5.000 . 6.000 3.821 1.955 4.725 . 0 0 "[ . 1 . 2]" 1
26 1 19 ILE H 1 19 ILE QG 4.000 . 4.750 2.984 1.959 4.297 . 0 0 "[ . 1 . 2]" 1
27 1 22 HIS H 1 22 HIS HD2 5.000 . 6.000 5.072 4.337 5.557 . 0 0 "[ . 1 . 2]" 1
28 1 22 HIS HA 1 22 HIS HD2 5.000 . 6.000 3.218 2.027 4.667 . 0 0 "[ . 1 . 2]" 1
29 1 23 THR H 1 23 THR HB 4.000 . 4.750 3.820 3.046 4.009 . 0 0 "[ . 1 . 2]" 1
30 1 24 LEU H 1 24 LEU HG 4.000 . 4.750 3.750 2.067 4.537 . 0 0 "[ . 1 . 2]" 1
31 1 24 LEU H 1 24 LEU MD1 5.000 . 6.000 3.555 1.934 4.187 . 0 0 "[ . 1 . 2]" 1
32 1 24 LEU H 1 24 LEU MD2 5.000 . 6.000 3.967 1.958 4.443 . 0 0 "[ . 1 . 2]" 1
33 1 24 LEU HA 1 24 LEU HG 4.000 . 4.750 2.675 2.114 3.687 . 0 0 "[ . 1 . 2]" 1
34 1 24 LEU HA 1 24 LEU MD2 4.000 . 4.750 3.293 2.069 3.987 . 0 0 "[ . 1 . 2]" 1
35 1 24 LEU QB 1 24 LEU MD2 3.000 . 3.500 2.090 1.935 2.304 . 0 0 "[ . 1 . 2]" 1
36 1 25 GLU H 1 25 GLU QG 4.000 . 4.750 2.644 2.080 3.214 . 0 0 "[ . 1 . 2]" 1
37 1 26 GLN H 1 26 GLN QG 4.000 . 4.750 3.367 2.308 4.017 . 0 0 "[ . 1 . 2]" 1
38 1 27 GLN H 1 27 GLN QG 4.000 . 4.750 3.246 2.025 4.012 . 0 0 "[ . 1 . 2]" 1
39 1 28 GLN H 1 28 GLN QB 3.000 . 3.500 2.660 2.240 3.159 . 0 0 "[ . 1 . 2]" 1
40 1 28 GLN H 1 28 GLN QG 3.000 . 3.500 2.231 1.960 3.115 . 0 0 "[ . 1 . 2]" 1
41 1 29 MET HA 1 29 MET ME 5.000 . 6.000 4.376 2.914 5.419 . 0 0 "[ . 1 . 2]" 1
42 1 29 MET QB 1 29 MET ME 4.000 . 4.750 2.895 1.912 3.598 . 0 0 "[ . 1 . 2]" 1
43 1 30 GLN H 1 30 GLN QG 4.000 . 4.750 3.653 2.012 4.373 . 0 0 "[ . 1 . 2]" 1
44 1 30 GLN HE22 1 30 GLN QG 3.000 . 3.500 3.285 3.217 3.450 . 0 0 "[ . 1 . 2]" 1
45 1 32 LEU H 1 32 LEU HA 3.000 . 3.500 2.917 2.864 2.936 . 0 0 "[ . 1 . 2]" 1
46 1 32 LEU H 1 32 LEU HG 3.000 . 3.500 3.565 3.527 3.578 0.078 18 0 "[ . 1 . 2]" 1
47 1 32 LEU H 1 32 LEU MD1 5.000 . 6.000 2.478 1.867 4.160 . 0 0 "[ . 1 . 2]" 1
48 1 32 LEU H 1 32 LEU MD2 5.000 . 6.000 2.114 1.807 4.307 . 0 0 "[ . 1 . 2]" 1
49 1 32 LEU H 1 32 LEU QB 3.000 . 3.500 2.782 2.214 3.049 . 0 0 "[ . 1 . 2]" 1
50 1 32 LEU HA 1 32 LEU HG 4.000 . 4.750 3.893 2.187 4.250 . 0 0 "[ . 1 . 2]" 1
51 1 32 LEU HA 1 32 LEU MD1 4.000 . 4.750 3.149 2.396 3.998 . 0 0 "[ . 1 . 2]" 1
52 1 32 LEU HA 1 32 LEU MD2 4.000 . 4.750 3.290 2.087 3.708 . 0 0 "[ . 1 . 2]" 1
53 1 32 LEU QB 1 32 LEU MD1 3.000 . 3.500 2.164 2.088 2.199 . 0 0 "[ . 1 . 2]" 1
54 1 32 LEU QB 1 32 LEU MD2 3.000 . 3.500 2.305 2.078 2.536 . 0 0 "[ . 1 . 2]" 1
55 1 34 PHE H 1 34 PHE HB3 4.000 . 4.750 3.848 3.799 3.868 . 0 0 "[ . 1 . 2]" 1
56 1 34 PHE H 1 34 PHE HB2 4.000 . 4.750 2.769 2.691 2.814 . 0 0 "[ . 1 . 2]" 1
57 1 34 PHE H 1 34 PHE QD 4.000 . 4.750 3.285 2.290 3.555 . 0 0 "[ . 1 . 2]" 1
58 1 34 PHE H 1 34 PHE QE 5.000 . 6.000 5.024 4.365 5.222 . 0 0 "[ . 1 . 2]" 1
59 1 34 PHE HA 1 34 PHE HB3 3.000 . 3.500 2.448 2.397 2.473 . 0 0 "[ . 1 . 2]" 1
60 1 34 PHE HA 1 34 PHE QD 4.000 . 4.750 2.602 2.431 3.123 . 0 0 "[ . 1 . 2]" 1
61 1 34 PHE HA 1 34 PHE QE 5.000 . 6.000 4.555 4.476 4.753 . 0 0 "[ . 1 . 2]" 1
62 1 34 PHE HB3 1 34 PHE QD 3.000 . 3.500 2.514 2.289 2.585 . 0 0 "[ . 1 . 2]" 1
63 1 34 PHE HB2 1 34 PHE QD 3.000 . 3.500 2.308 2.269 2.499 . 0 0 "[ . 1 . 2]" 1
64 1 35 ASN H 1 35 ASN HD21 5.000 . 6.000 4.656 4.570 4.698 . 0 0 "[ . 1 . 2]" 1
65 1 35 ASN H 1 35 ASN HD22 5.000 . 6.000 5.889 5.845 5.905 . 0 0 "[ . 1 . 2]" 1
66 1 35 ASN H 1 35 ASN QB 3.000 . 3.500 2.655 2.643 2.665 . 0 0 "[ . 1 . 2]" 1
67 1 35 ASN HA 1 35 ASN HD22 5.000 . 6.000 3.445 3.277 3.520 . 0 0 "[ . 1 . 2]" 1
68 1 36 CYS H 1 36 CYS HB3 3.000 . 3.500 2.515 2.474 2.542 . 0 0 "[ . 1 . 2]" 1
69 1 36 CYS H 1 36 CYS HB2 3.000 . 3.500 2.646 2.588 2.772 . 0 0 "[ . 1 . 2]" 1
70 1 38 ILE H 1 38 ILE HB 3.000 . 3.500 2.433 2.425 2.445 . 0 0 "[ . 1 . 2]" 1
71 1 38 ILE H 1 38 ILE MD 5.000 . 6.000 2.957 2.129 3.476 . 0 0 "[ . 1 . 2]" 1
72 1 38 ILE H 1 38 ILE QG 4.000 . 4.750 2.877 2.618 3.241 . 0 0 "[ . 1 . 2]" 1
73 1 38 ILE HA 1 38 ILE MD 4.000 . 4.750 3.708 3.336 3.853 . 0 0 "[ . 1 . 2]" 1
74 1 39 CYS H 1 39 CYS HB3 4.000 . 4.750 3.798 3.791 3.805 . 0 0 "[ . 1 . 2]" 1
75 1 39 CYS H 1 39 CYS HB2 4.000 . 4.750 2.700 2.689 2.716 . 0 0 "[ . 1 . 2]" 1
76 1 39 CYS HA 1 39 CYS HB3 3.000 . 3.500 2.426 2.418 2.441 . 0 0 "[ . 1 . 2]" 1
77 1 39 CYS HA 1 39 CYS HB2 3.000 . 3.500 3.020 3.018 3.022 . 0 0 "[ . 1 . 2]" 1
78 1 40 ASP H 1 40 ASP HA 3.000 . 3.500 2.271 2.270 2.274 . 0 0 "[ . 1 . 2]" 1
79 1 41 LYS H 1 41 LYS QB 3.000 . 3.500 2.411 2.295 2.559 . 0 0 "[ . 1 . 2]" 1
80 1 41 LYS H 1 41 LYS QD 5.000 . 6.000 4.514 3.765 4.902 . 0 0 "[ . 1 . 2]" 1
81 1 41 LYS HA 1 41 LYS QD 4.000 . 4.750 3.742 2.752 4.189 . 0 0 "[ . 1 . 2]" 1
82 1 41 LYS QB 1 41 LYS QD 3.000 . 3.500 2.075 1.938 2.257 . 0 0 "[ . 1 . 2]" 1
83 1 41 LYS QB 1 41 LYS QE 4.000 . 4.750 3.176 2.124 3.655 . 0 0 "[ . 1 . 2]" 1
84 1 42 ILE H 1 42 ILE HB 3.000 . 3.500 2.628 2.617 2.648 . 0 0 "[ . 1 . 2]" 1
85 1 42 ILE H 1 42 ILE MD 5.000 . 6.000 2.836 2.032 3.803 . 0 0 "[ . 1 . 2]" 1
86 1 42 ILE H 1 42 ILE QG 4.000 . 4.750 2.592 2.267 3.048 . 0 0 "[ . 1 . 2]" 1
87 1 42 ILE HB 1 42 ILE MD 3.000 . 3.500 2.153 1.992 2.477 . 0 0 "[ . 1 . 2]" 1
88 1 42 ILE MD 1 42 ILE MG 3.000 . 3.500 2.695 1.928 3.129 . 0 0 "[ . 1 . 2]" 1
89 1 43 PHE H 1 43 PHE HA 3.000 . 3.500 2.936 2.929 2.941 . 0 0 "[ . 1 . 2]" 1
90 1 43 PHE H 1 43 PHE HB3 4.000 . 4.750 3.831 3.781 3.864 . 0 0 "[ . 1 . 2]" 1
91 1 43 PHE H 1 43 PHE HB2 4.000 . 4.750 2.735 2.646 2.792 . 0 0 "[ . 1 . 2]" 1
92 1 43 PHE H 1 43 PHE QD 4.000 . 4.750 3.312 3.132 3.600 . 0 0 "[ . 1 . 2]" 1
93 1 43 PHE H 1 43 PHE QE 5.000 . 6.000 5.104 4.949 5.426 . 0 0 "[ . 1 . 2]" 1
94 1 43 PHE HA 1 43 PHE QD 4.000 . 4.750 2.639 2.471 2.741 . 0 0 "[ . 1 . 2]" 1
95 1 43 PHE HA 1 43 PHE QE 5.000 . 6.000 4.557 4.417 4.617 . 0 0 "[ . 1 . 2]" 1
96 1 43 PHE HB3 1 43 PHE QD 3.000 . 3.500 2.502 2.462 2.562 . 0 0 "[ . 1 . 2]" 1
97 1 43 PHE HB2 1 43 PHE QD 3.000 . 3.500 2.303 2.281 2.325 . 0 0 "[ . 1 . 2]" 1
98 1 45 ALA H 1 45 ALA HA 3.000 . 3.500 2.766 2.761 2.769 . 0 0 "[ . 1 . 2]" 1
99 1 46 THR H 1 46 THR MG 4.000 . 4.750 2.775 1.975 3.703 . 0 0 "[ . 1 . 2]" 1
100 1 47 GLU H 1 47 GLU QB 3.000 . 3.500 2.259 2.157 2.391 . 0 0 "[ . 1 . 2]" 1
101 1 47 GLU H 1 47 GLU QG 4.000 . 4.750 3.471 2.770 4.051 . 0 0 "[ . 1 . 2]" 1
102 1 48 LYS H 1 48 LYS QB 3.000 . 3.500 2.226 2.158 2.253 . 0 0 "[ . 1 . 2]" 1
103 1 48 LYS H 1 48 LYS QD 5.000 . 6.000 4.406 4.323 4.693 . 0 0 "[ . 1 . 2]" 1
104 1 48 LYS QB 1 48 LYS QD 3.000 . 3.500 2.109 1.948 2.247 . 0 0 "[ . 1 . 2]" 1
105 1 49 GLN H 1 49 GLN HA 3.000 . 3.500 2.825 2.822 2.827 . 0 0 "[ . 1 . 2]" 1
106 1 49 GLN H 1 49 GLN QB 3.000 . 3.500 2.739 2.697 2.841 . 0 0 "[ . 1 . 2]" 1
107 1 49 GLN H 1 49 GLN QG 4.000 . 4.750 1.924 1.857 1.992 . 0 0 "[ . 1 . 2]" 1
108 1 49 GLN HA 1 49 GLN HE21 5.000 . 6.000 4.265 2.961 5.160 . 0 0 "[ . 1 . 2]" 1
109 1 49 GLN HA 1 49 GLN HE22 5.000 . 6.000 5.418 3.443 5.945 . 0 0 "[ . 1 . 2]" 1
110 1 50 ILE H 1 50 ILE HA 3.000 . 3.500 2.838 2.817 2.845 . 0 0 "[ . 1 . 2]" 1
111 1 50 ILE H 1 50 ILE HB 3.000 . 3.500 2.652 2.534 2.915 . 0 0 "[ . 1 . 2]" 1
112 1 50 ILE H 1 50 ILE MD 5.000 . 6.000 2.626 1.914 3.583 . 0 0 "[ . 1 . 2]" 1
113 1 50 ILE H 1 50 ILE QG 4.000 . 4.750 2.216 1.893 2.827 . 0 0 "[ . 1 . 2]" 1
114 1 50 ILE HA 1 50 ILE MG 3.000 . 3.500 2.289 2.097 2.417 . 0 0 "[ . 1 . 2]" 1
115 1 50 ILE HA 1 50 ILE QG 3.000 . 3.500 2.573 2.313 3.269 . 0 0 "[ . 1 . 2]" 1
116 1 51 PHE H 1 51 PHE HA 3.000 . 3.500 2.823 2.808 2.828 . 0 0 "[ . 1 . 2]" 1
117 1 51 PHE H 1 51 PHE HB3 3.000 . 3.500 2.383 2.317 2.414 . 0 0 "[ . 1 . 2]" 1
118 1 51 PHE H 1 51 PHE HB2 3.000 . 3.500 2.701 2.661 2.775 . 0 0 "[ . 1 . 2]" 1
119 1 51 PHE H 1 51 PHE QD 4.000 . 4.750 4.169 4.145 4.176 . 0 0 "[ . 1 . 2]" 1
120 1 51 PHE HA 1 51 PHE HB2 3.000 . 3.500 2.397 2.361 2.412 . 0 0 "[ . 1 . 2]" 1
121 1 51 PHE HA 1 51 PHE QD 3.000 . 3.500 2.217 2.143 2.430 . 0 0 "[ . 1 . 2]" 1
122 1 51 PHE HA 1 51 PHE QE 5.000 . 6.000 4.498 4.448 4.639 . 0 0 "[ . 1 . 2]" 1
123 1 51 PHE HB3 1 51 PHE QD 3.000 . 3.500 2.292 2.264 2.308 . 0 0 "[ . 1 . 2]" 1
124 1 51 PHE HB2 1 51 PHE QD 3.000 . 3.500 2.716 2.661 2.737 . 0 0 "[ . 1 . 2]" 1
125 1 52 GLU H 1 52 GLU QB 3.000 . 3.500 2.191 2.044 2.367 . 0 0 "[ . 1 . 2]" 1
126 1 52 GLU H 1 52 GLU QG 4.000 . 4.750 2.888 2.371 3.630 . 0 0 "[ . 1 . 2]" 1
127 1 52 GLU HA 1 52 GLU QG 3.000 . 3.500 2.315 2.113 2.817 . 0 0 "[ . 1 . 2]" 1
128 1 53 ASP H 1 53 ASP HA 3.000 . 3.500 2.840 2.833 2.842 . 0 0 "[ . 1 . 2]" 1
129 1 53 ASP H 1 53 ASP QB 3.000 . 3.500 2.216 2.075 2.467 . 0 0 "[ . 1 . 2]" 1
130 1 54 HIS H 1 54 HIS HA 3.000 . 3.500 2.819 2.815 2.823 . 0 0 "[ . 1 . 2]" 1
131 1 54 HIS H 1 54 HIS HB3 3.000 . 3.500 2.489 2.455 2.511 . 0 0 "[ . 1 . 2]" 1
132 1 54 HIS H 1 54 HIS HB2 3.000 . 3.500 2.557 2.529 2.586 . 0 0 "[ . 1 . 2]" 1
133 1 54 HIS H 1 54 HIS HD2 5.000 . 6.000 5.079 5.039 5.104 . 0 0 "[ . 1 . 2]" 1
134 1 54 HIS HA 1 54 HIS HB2 3.000 . 3.500 2.447 2.433 2.457 . 0 0 "[ . 1 . 2]" 1
135 1 54 HIS HA 1 54 HIS HD2 5.000 . 6.000 4.507 4.486 4.530 . 0 0 "[ . 1 . 2]" 1
136 1 54 HIS HA 1 54 HIS HE1 5.000 . 6.000 4.981 4.961 5.024 . 0 0 "[ . 1 . 2]" 1
137 1 54 HIS HB3 1 54 HIS HD2 3.000 . 3.500 2.700 2.694 2.707 . 0 0 "[ . 1 . 2]" 1
138 1 54 HIS HB2 1 54 HIS HD2 4.000 . 4.750 3.795 3.786 3.806 . 0 0 "[ . 1 . 2]" 1
139 1 55 VAL H 1 55 VAL HA 3.000 . 3.500 2.839 2.836 2.841 . 0 0 "[ . 1 . 2]" 1
140 1 55 VAL H 1 55 VAL HB 3.000 . 3.500 2.908 2.866 2.998 . 0 0 "[ . 1 . 2]" 1
141 1 55 VAL H 1 55 VAL MG2 4.000 . 4.750 1.916 1.879 1.931 . 0 0 "[ . 1 . 2]" 1
142 1 55 VAL HA 1 55 VAL HB 3.000 . 3.500 2.990 2.975 2.996 . 0 0 "[ . 1 . 2]" 1
143 1 56 PHE H 1 56 PHE HA 3.000 . 3.500 2.814 2.807 2.821 . 0 0 "[ . 1 . 2]" 1
144 1 56 PHE H 1 56 PHE QB 3.000 . 3.500 2.088 2.074 2.149 . 0 0 "[ . 1 . 2]" 1
145 1 56 PHE H 1 56 PHE QD 4.000 . 4.750 3.159 2.546 3.574 . 0 0 "[ . 1 . 2]" 1
146 1 56 PHE HA 1 56 PHE QD 4.000 . 4.750 2.464 2.027 2.837 . 0 0 "[ . 1 . 2]" 1
147 1 56 PHE HA 1 56 PHE QE 4.000 . 4.750 4.261 4.107 4.389 . 0 0 "[ . 1 . 2]" 1
148 1 57 CYS H 1 57 CYS HA 3.000 . 3.500 2.776 2.774 2.779 . 0 0 "[ . 1 . 2]" 1
149 1 57 CYS H 1 57 CYS HB3 4.000 . 4.750 2.853 2.841 2.864 . 0 0 "[ . 1 . 2]" 1
150 1 57 CYS H 1 57 CYS HB2 4.000 . 4.750 2.251 2.240 2.261 . 0 0 "[ . 1 . 2]" 1
151 1 58 HIS H 1 58 HIS HB3 4.000 . 4.750 3.606 3.599 3.608 . 0 0 "[ . 1 . 2]" 1
152 1 58 HIS H 1 58 HIS HB2 3.000 . 3.500 2.660 2.624 2.682 . 0 0 "[ . 1 . 2]" 1
153 1 58 HIS H 1 58 HIS HD2 4.000 . 4.750 3.828 3.812 3.854 . 0 0 "[ . 1 . 2]" 1
154 1 58 HIS HA 1 58 HIS HD2 5.000 . 6.000 4.900 4.885 4.908 . 0 0 "[ . 1 . 2]" 1
155 1 58 HIS HB3 1 58 HIS HD2 4.000 . 4.750 3.444 3.432 3.453 . 0 0 "[ . 1 . 2]" 1
156 1 58 HIS HB2 1 58 HIS HD2 4.000 . 4.750 2.730 2.721 2.737 . 0 0 "[ . 1 . 2]" 1
157 1 59 SER H 1 59 SER QB 3.000 . 3.500 2.464 2.224 2.984 . 0 0 "[ . 1 . 2]" 1
158 1 60 LEU H 1 60 LEU HG 4.000 . 4.750 2.559 2.248 2.685 . 0 0 "[ . 1 . 2]" 1
159 1 60 LEU H 1 60 LEU MD1 5.000 . 6.000 3.992 3.818 4.110 . 0 0 "[ . 1 . 2]" 1
160 1 60 LEU H 1 60 LEU MD2 5.000 . 6.000 3.065 2.469 3.424 . 0 0 "[ . 1 . 2]" 1
161 1 60 LEU H 1 60 LEU QB 3.000 . 3.500 2.813 2.408 3.324 . 0 0 "[ . 1 . 2]" 1
162 1 60 LEU HA 1 60 LEU HG 4.000 . 4.750 3.438 3.211 3.689 . 0 0 "[ . 1 . 2]" 1
163 1 60 LEU HA 1 60 LEU MD2 4.000 . 4.750 2.590 1.942 3.597 . 0 0 "[ . 1 . 2]" 1
164 1 60 LEU QB 1 60 LEU MD1 3.000 . 3.500 2.066 1.957 2.100 . 0 0 "[ . 1 . 2]" 1
165 1 4 SER HA 1 5 PRO QD 3.000 . 3.500 2.267 1.920 3.523 0.023 5 0 "[ . 1 . 2]" 1
166 1 5 PRO HA 1 6 LEU H 3.000 . 3.500 2.805 2.151 3.520 0.020 19 0 "[ . 1 . 2]" 1
167 1 5 PRO QB 1 6 LEU H 4.000 . 4.750 3.531 3.186 4.000 . 0 0 "[ . 1 . 2]" 1
168 1 5 PRO QD 1 6 LEU H 5.000 . 6.000 3.763 2.454 4.961 . 0 0 "[ . 1 . 2]" 1
169 1 6 LEU HA 1 7 SER H 3.000 . 3.500 2.797 2.168 3.544 0.044 11 0 "[ . 1 . 2]" 1
170 1 6 LEU HG 1 7 SER H 4.000 . 4.750 3.991 1.993 4.751 0.001 7 0 "[ . 1 . 2]" 1
171 1 6 LEU MD1 1 7 SER H 5.000 . 6.000 4.270 2.768 5.015 . 0 0 "[ . 1 . 2]" 1
172 1 6 LEU MD2 1 7 SER H 5.000 . 6.000 3.616 1.954 5.030 . 0 0 "[ . 1 . 2]" 1
173 1 6 LEU QB 1 7 SER H 3.000 . 3.500 2.613 2.129 3.502 0.002 9 0 "[ . 1 . 2]" 1
174 1 7 SER HA 1 8 ILE H 3.000 . 3.500 2.565 2.140 3.537 0.037 3 0 "[ . 1 . 2]" 1
175 1 7 SER QB 1 8 ILE H 4.000 . 4.750 2.978 1.947 3.964 . 0 0 "[ . 1 . 2]" 1
176 1 8 ILE H 1 9 LYS H 4.000 . 4.750 3.909 1.994 4.615 . 0 0 "[ . 1 . 2]" 1
177 1 8 ILE HA 1 9 LYS H 3.000 . 3.500 2.390 2.144 3.502 0.002 9 0 "[ . 1 . 2]" 1
178 1 8 ILE HB 1 9 LYS H 4.000 . 4.750 3.845 2.345 4.653 . 0 0 "[ . 1 . 2]" 1
179 1 8 ILE MG 1 9 LYS H 5.000 . 6.000 3.751 3.060 4.354 . 0 0 "[ . 1 . 2]" 1
180 1 9 LYS HA 1 10 LYS H 3.000 . 3.500 2.772 2.145 3.543 0.043 18 0 "[ . 1 . 2]" 1
181 1 10 LYS HA 1 11 CYS H 3.000 . 3.500 2.155 2.138 2.179 . 0 0 "[ . 1 . 2]" 1
182 1 10 LYS QB 1 11 CYS H 4.000 . 4.750 3.421 3.042 3.871 . 0 0 "[ . 1 . 2]" 1
183 1 10 LYS QG 1 11 CYS H 5.000 . 6.000 3.893 2.710 4.433 . 0 0 "[ . 1 . 2]" 1
184 1 10 LYS QD 1 11 CYS H 5.000 . 6.000 4.644 2.265 5.718 . 0 0 "[ . 1 . 2]" 1
185 1 11 CYS H 1 12 PRO QD 5.000 . 6.000 4.330 4.180 4.406 . 0 0 "[ . 1 . 2]" 1
186 1 11 CYS HA 1 12 PRO QD 4.000 . 4.750 1.980 1.911 2.074 . 0 0 "[ . 1 . 2]" 1
187 1 12 PRO HA 1 13 ILE H 5.000 . 6.000 2.141 2.137 2.147 . 0 0 "[ . 1 . 2]" 1
188 1 12 PRO QB 1 13 ILE H 5.000 . 6.000 3.235 3.231 3.241 . 0 0 "[ . 1 . 2]" 1
189 1 12 PRO QG 1 13 ILE H 5.000 . 6.000 4.640 4.615 4.692 . 0 0 "[ . 1 . 2]" 1
190 1 12 PRO QD 1 13 ILE H 5.000 . 6.000 4.967 4.952 4.976 . 0 0 "[ . 1 . 2]" 1
191 1 13 ILE H 1 14 CYS H 3.000 . 3.500 2.885 2.004 3.512 0.012 8 0 "[ . 1 . 2]" 1
192 1 13 ILE HA 1 14 CYS H 5.000 . 6.000 3.009 2.209 3.570 . 0 0 "[ . 1 . 2]" 1
193 1 13 ILE HB 1 14 CYS H 4.000 . 4.750 3.520 1.970 4.624 . 0 0 "[ . 1 . 2]" 1
194 1 13 ILE MG 1 14 CYS H 5.000 . 6.000 3.433 1.955 4.376 . 0 0 "[ . 1 . 2]" 1
195 1 13 ILE MD 1 14 CYS H 5.000 . 6.000 4.577 3.324 5.617 . 0 0 "[ . 1 . 2]" 1
196 1 15 LYS HA 1 16 ALA H 3.000 . 3.500 3.487 3.450 3.507 0.007 16 0 "[ . 1 . 2]" 1
197 1 16 ALA HA 1 17 ASP H 3.000 . 3.500 3.482 3.417 3.513 0.013 4 0 "[ . 1 . 2]" 1
198 1 16 ALA MB 1 17 ASP H 4.000 . 4.750 2.855 2.715 3.066 . 0 0 "[ . 1 . 2]" 1
199 1 17 ASP H 1 18 ASP H 3.000 . 3.500 2.364 2.090 2.613 . 0 0 "[ . 1 . 2]" 1
200 1 17 ASP HA 1 18 ASP H 4.000 . 4.750 3.334 3.158 3.454 . 0 0 "[ . 1 . 2]" 1
201 1 17 ASP QB 1 18 ASP H 4.000 . 4.750 3.298 2.999 3.947 . 0 0 "[ . 1 . 2]" 1
202 1 18 ASP H 1 19 ILE H 5.000 . 6.000 4.080 1.986 4.632 . 0 0 "[ . 1 . 2]" 1
203 1 18 ASP HA 1 19 ILE H 3.000 . 3.500 2.676 2.138 3.536 0.036 15 0 "[ . 1 . 2]" 1
204 1 18 ASP QB 1 19 ILE H 3.000 . 3.500 2.640 1.977 3.502 0.002 18 0 "[ . 1 . 2]" 1
205 1 21 ASP HA 1 22 HIS H 4.000 . 4.750 2.185 2.138 2.254 . 0 0 "[ . 1 . 2]" 1
206 1 21 ASP QB 1 22 HIS H 5.000 . 6.000 3.648 2.869 3.985 . 0 0 "[ . 1 . 2]" 1
207 1 22 HIS HA 1 23 THR H 4.000 . 4.750 3.497 3.442 3.533 . 0 0 "[ . 1 . 2]" 1
208 1 22 HIS QB 1 23 THR H 5.000 . 6.000 2.824 2.630 3.019 . 0 0 "[ . 1 . 2]" 1
209 1 23 THR HA 1 24 LEU H 4.000 . 4.750 2.201 2.139 2.476 . 0 0 "[ . 1 . 2]" 1
210 1 23 THR HB 1 24 LEU H 4.000 . 4.750 3.847 2.398 4.510 . 0 0 "[ . 1 . 2]" 1
211 1 24 LEU HA 1 25 GLU H 4.000 . 4.750 3.494 3.467 3.523 . 0 0 "[ . 1 . 2]" 1
212 1 24 LEU HA 1 25 GLU QB 5.000 . 6.000 5.315 5.187 5.458 . 0 0 "[ . 1 . 2]" 1
213 1 24 LEU HA 1 25 GLU QG 5.000 . 6.000 5.493 5.150 5.901 . 0 0 "[ . 1 . 2]" 1
214 1 24 LEU QB 1 25 GLU H 4.000 . 4.750 2.882 2.697 3.573 . 0 0 "[ . 1 . 2]" 1
215 1 25 GLU H 1 26 GLN H 4.000 . 4.750 2.706 2.629 2.784 . 0 0 "[ . 1 . 2]" 1
216 1 25 GLU HA 1 26 GLN H 4.000 . 4.750 3.528 3.490 3.557 . 0 0 "[ . 1 . 2]" 1
217 1 25 GLU QB 1 26 GLN H 4.000 . 4.750 2.651 2.419 2.856 . 0 0 "[ . 1 . 2]" 1
218 1 26 GLN H 1 27 GLN H 3.000 . 3.500 2.545 2.503 2.646 . 0 0 "[ . 1 . 2]" 1
219 1 26 GLN HA 1 27 GLN H 3.000 . 3.500 3.497 3.487 3.516 0.016 16 0 "[ . 1 . 2]" 1
220 1 26 GLN QB 1 27 GLN H 3.000 . 3.500 2.794 2.713 2.883 . 0 0 "[ . 1 . 2]" 1
221 1 26 GLN QG 1 27 GLN H 5.000 . 6.000 4.316 4.101 4.632 . 0 0 "[ . 1 . 2]" 1
222 1 27 GLN H 1 28 GLN H 3.000 . 3.500 2.549 2.438 2.676 . 0 0 "[ . 1 . 2]" 1
223 1 27 GLN H 1 28 GLN QG 4.000 . 4.750 4.021 3.556 4.566 . 0 0 "[ . 1 . 2]" 1
224 1 29 MET HA 1 30 GLN H 3.000 . 3.500 2.465 2.139 3.535 0.035 3 0 "[ . 1 . 2]" 1
225 1 29 MET QG 1 30 GLN HA 4.000 . 4.750 4.392 3.941 4.695 . 0 0 "[ . 1 . 2]" 1
226 1 30 GLN H 1 31 PRO QD 5.000 . 6.000 3.759 2.591 4.389 . 0 0 "[ . 1 . 2]" 1
227 1 30 GLN HA 1 31 PRO QD 3.000 . 3.500 1.997 1.867 2.209 . 0 0 "[ . 1 . 2]" 1
228 1 30 GLN QB 1 31 PRO QD 4.000 . 4.750 3.406 2.275 3.857 . 0 0 "[ . 1 . 2]" 1
229 1 30 GLN QG 1 31 PRO QD 5.000 . 6.000 3.091 1.806 4.140 . 0 0 "[ . 1 . 2]" 1
230 1 31 PRO HA 1 32 LEU H 3.000 . 3.500 2.249 2.177 2.342 . 0 0 "[ . 1 . 2]" 1
231 1 31 PRO HA 1 32 LEU MD2 5.000 . 6.000 3.684 2.847 5.746 . 0 0 "[ . 1 . 2]" 1
232 1 31 PRO HA 1 32 LEU QB 5.000 . 6.000 4.461 4.049 4.606 . 0 0 "[ . 1 . 2]" 1
233 1 31 PRO QB 1 32 LEU H 4.000 . 4.750 2.951 2.676 3.125 . 0 0 "[ . 1 . 2]" 1
234 1 32 LEU H 1 33 CYS H 3.000 . 3.500 2.186 2.016 2.564 . 0 0 "[ . 1 . 2]" 1
235 1 32 LEU HA 1 33 CYS H 3.000 . 3.500 3.404 3.300 3.465 . 0 0 "[ . 1 . 2]" 1
236 1 32 LEU MD1 1 33 CYS H 5.000 . 6.000 3.863 3.331 5.085 . 0 0 "[ . 1 . 2]" 1
237 1 32 LEU MD2 1 33 CYS H 5.000 . 6.000 2.634 1.842 5.357 . 0 0 "[ . 1 . 2]" 1
238 1 32 LEU QB 1 33 CYS H 4.000 . 4.750 3.491 3.198 3.813 . 0 0 "[ . 1 . 2]" 1
239 1 33 CYS H 1 34 PHE H 4.000 . 4.750 4.405 4.374 4.456 . 0 0 "[ . 1 . 2]" 1
240 1 33 CYS H 1 34 PHE QD 5.000 . 6.000 4.870 4.671 5.203 . 0 0 "[ . 1 . 2]" 1
241 1 33 CYS HA 1 34 PHE H 3.000 . 3.500 2.404 2.338 2.454 . 0 0 "[ . 1 . 2]" 1
242 1 33 CYS HA 1 34 PHE HB2 5.000 . 6.000 4.538 4.495 4.629 . 0 0 "[ . 1 . 2]" 1
243 1 33 CYS HA 1 34 PHE QD 5.000 . 6.000 3.730 2.738 4.006 . 0 0 "[ . 1 . 2]" 1
244 1 33 CYS HA 1 34 PHE QE 5.000 . 6.000 4.540 3.544 4.838 . 0 0 "[ . 1 . 2]" 1
245 1 33 CYS QB 1 34 PHE H 3.000 . 3.500 2.446 2.327 2.585 . 0 0 "[ . 1 . 2]" 1
246 1 34 PHE H 1 35 ASN H 5.000 . 6.000 4.422 4.407 4.460 . 0 0 "[ . 1 . 2]" 1
247 1 34 PHE HA 1 35 ASN H 3.000 . 3.500 2.286 2.235 2.308 . 0 0 "[ . 1 . 2]" 1
248 1 34 PHE HB3 1 35 ASN H 3.000 . 3.500 2.695 2.558 2.758 . 0 0 "[ . 1 . 2]" 1
249 1 34 PHE HB2 1 35 ASN H 4.000 . 4.750 3.773 3.573 3.844 . 0 0 "[ . 1 . 2]" 1
250 1 34 PHE QD 1 35 ASN H 4.000 . 4.750 3.801 3.700 4.045 . 0 0 "[ . 1 . 2]" 1
251 1 34 PHE QE 1 35 ASN H 5.000 . 6.000 6.013 5.944 6.123 0.123 16 0 "[ . 1 . 2]" 1
252 1 35 ASN H 1 36 CYS H 5.000 . 6.000 4.086 4.041 4.245 . 0 0 "[ . 1 . 2]" 1
253 1 35 ASN HA 1 36 CYS H 3.000 . 3.500 2.149 2.142 2.163 . 0 0 "[ . 1 . 2]" 1
254 1 35 ASN HA 1 36 CYS HB3 4.000 . 4.750 4.642 4.598 4.668 . 0 0 "[ . 1 . 2]" 1
255 1 35 ASN HA 1 36 CYS HB2 4.000 . 4.750 4.571 4.491 4.608 . 0 0 "[ . 1 . 2]" 1
256 1 35 ASN HD21 1 36 CYS H 5.000 . 6.000 2.726 2.047 3.041 . 0 0 "[ . 1 . 2]" 1
257 1 35 ASN HD22 1 36 CYS H 5.000 . 6.000 3.856 3.400 4.087 . 0 0 "[ . 1 . 2]" 1
258 1 35 ASN QB 1 36 CYS H 4.000 . 4.750 3.807 3.548 3.895 . 0 0 "[ . 1 . 2]" 1
259 1 36 CYS H 1 37 PRO QD 5.000 . 6.000 4.143 4.095 4.171 . 0 0 "[ . 1 . 2]" 1
260 1 36 CYS HA 1 37 PRO QG 5.000 . 6.000 3.838 3.750 3.886 . 0 0 "[ . 1 . 2]" 1
261 1 36 CYS HA 1 37 PRO QD 4.000 . 4.750 1.933 1.846 1.982 . 0 0 "[ . 1 . 2]" 1
262 1 36 CYS HB3 1 37 PRO QD 5.000 . 6.000 4.257 4.232 4.287 . 0 0 "[ . 1 . 2]" 1
263 1 36 CYS HB2 1 37 PRO QD 4.000 . 4.750 3.995 3.960 4.029 . 0 0 "[ . 1 . 2]" 1
264 1 37 PRO HA 1 38 ILE H 5.000 . 6.000 3.336 3.321 3.353 . 0 0 "[ . 1 . 2]" 1
265 1 37 PRO HA 1 38 ILE MG 5.000 . 6.000 6.050 6.045 6.055 0.055 2 0 "[ . 1 . 2]" 1
266 1 37 PRO HA 1 38 ILE MD 5.000 . 6.000 5.337 4.368 5.916 . 0 0 "[ . 1 . 2]" 1
267 1 37 PRO QB 1 38 ILE H 5.000 . 6.000 3.609 3.437 3.709 . 0 0 "[ . 1 . 2]" 1
268 1 37 PRO QB 1 38 ILE MD 5.000 . 6.000 4.160 3.186 4.745 . 0 0 "[ . 1 . 2]" 1
269 1 37 PRO QB 1 38 ILE QG 5.000 . 6.000 3.626 3.207 4.019 . 0 0 "[ . 1 . 2]" 1
270 1 37 PRO QG 1 38 ILE H 4.000 . 4.750 3.457 3.119 4.054 . 0 0 "[ . 1 . 2]" 1
271 1 37 PRO QG 1 38 ILE MD 5.000 . 6.000 3.165 1.958 4.521 . 0 0 "[ . 1 . 2]" 1
272 1 37 PRO QG 1 38 ILE QG 4.000 . 4.750 3.322 2.591 4.510 . 0 0 "[ . 1 . 2]" 1
273 1 37 PRO QD 1 38 ILE H 5.000 . 6.000 2.653 2.533 2.741 . 0 0 "[ . 1 . 2]" 1
274 1 37 PRO QD 1 38 ILE MD 5.000 . 6.000 2.824 2.133 3.434 . 0 0 "[ . 1 . 2]" 1
275 1 37 PRO QD 1 38 ILE QG 4.000 . 4.750 3.632 3.089 4.158 . 0 0 "[ . 1 . 2]" 1
276 1 38 ILE H 1 39 CYS H 3.000 . 3.500 2.163 2.101 2.226 . 0 0 "[ . 1 . 2]" 1
277 1 38 ILE H 1 39 CYS HA 5.000 . 6.000 4.884 4.834 4.936 . 0 0 "[ . 1 . 2]" 1
278 1 38 ILE HA 1 39 CYS H 4.000 . 4.750 3.491 3.482 3.499 . 0 0 "[ . 1 . 2]" 1
279 1 38 ILE HB 1 39 CYS H 3.000 . 3.500 2.909 2.876 2.973 . 0 0 "[ . 1 . 2]" 1
280 1 38 ILE HB 1 39 CYS HA 5.000 . 6.000 4.745 4.720 4.776 . 0 0 "[ . 1 . 2]" 1
281 1 38 ILE MG 1 39 CYS H 5.000 . 6.000 3.598 3.576 3.633 . 0 0 "[ . 1 . 2]" 1
282 1 38 ILE MG 1 39 CYS HA 5.000 . 6.000 3.803 3.787 3.823 . 0 0 "[ . 1 . 2]" 1
283 1 38 ILE MG 1 39 CYS HB3 5.000 . 6.000 4.752 4.732 4.771 . 0 0 "[ . 1 . 2]" 1
284 1 38 ILE MG 1 39 CYS HB2 5.000 . 6.000 4.498 4.473 4.516 . 0 0 "[ . 1 . 2]" 1
285 1 38 ILE MD 1 39 CYS H 5.000 . 6.000 4.281 3.834 4.607 . 0 0 "[ . 1 . 2]" 1
286 1 38 ILE QG 1 39 CYS H 5.000 . 6.000 4.318 4.211 4.478 . 0 0 "[ . 1 . 2]" 1
287 1 39 CYS H 1 40 ASP H 3.000 . 3.500 1.905 1.891 1.916 . 0 0 "[ . 1 . 2]" 1
288 1 39 CYS H 1 40 ASP HA 4.000 . 4.750 4.141 4.123 4.156 . 0 0 "[ . 1 . 2]" 1
289 1 39 CYS HA 1 40 ASP H 4.000 . 4.750 3.362 3.337 3.388 . 0 0 "[ . 1 . 2]" 1
290 1 39 CYS HB3 1 40 ASP H 4.000 . 4.750 4.256 4.219 4.283 . 0 0 "[ . 1 . 2]" 1
291 1 39 CYS HB2 1 40 ASP H 3.000 . 3.500 3.377 3.300 3.441 . 0 0 "[ . 1 . 2]" 1
292 1 39 CYS HB2 1 40 ASP HA 5.000 . 6.000 5.088 5.049 5.123 . 0 0 "[ . 1 . 2]" 1
293 1 40 ASP HA 1 41 LYS H 4.000 . 4.750 2.795 2.745 2.851 . 0 0 "[ . 1 . 2]" 1
294 1 40 ASP QB 1 41 LYS H 4.000 . 4.750 3.866 3.827 3.890 . 0 0 "[ . 1 . 2]" 1
295 1 41 LYS H 1 42 ILE H 4.000 . 4.750 4.475 4.446 4.511 . 0 0 "[ . 1 . 2]" 1
296 1 41 LYS HA 1 42 ILE H 3.000 . 3.500 2.214 2.188 2.249 . 0 0 "[ . 1 . 2]" 1
297 1 41 LYS HA 1 42 ILE HB 4.000 . 4.750 4.752 4.743 4.761 0.011 1 0 "[ . 1 . 2]" 1
298 1 41 LYS HA 1 42 ILE MG 5.000 . 6.000 5.439 5.428 5.449 . 0 0 "[ . 1 . 2]" 1
299 1 41 LYS HA 1 42 ILE MD 5.000 . 6.000 3.789 2.596 4.952 . 0 0 "[ . 1 . 2]" 1
300 1 41 LYS HA 1 42 ILE QG 5.000 . 6.000 3.599 3.380 3.996 . 0 0 "[ . 1 . 2]" 1
301 1 41 LYS QB 1 42 ILE H 3.000 . 3.500 3.144 2.830 3.510 0.010 17 0 "[ . 1 . 2]" 1
302 1 41 LYS QG 1 42 ILE H 4.000 . 4.750 3.285 1.979 4.249 . 0 0 "[ . 1 . 2]" 1
303 1 41 LYS QD 1 42 ILE H 5.000 . 6.000 4.450 3.380 5.367 . 0 0 "[ . 1 . 2]" 1
304 1 42 ILE H 1 43 PHE H 5.000 . 6.000 4.541 4.510 4.570 . 0 0 "[ . 1 . 2]" 1
305 1 42 ILE H 1 43 PHE QD 5.000 . 6.000 5.133 5.057 5.254 . 0 0 "[ . 1 . 2]" 1
306 1 42 ILE HA 1 43 PHE H 3.000 . 3.500 2.233 2.201 2.314 . 0 0 "[ . 1 . 2]" 1
307 1 42 ILE HA 1 43 PHE QD 4.000 . 4.750 3.889 3.728 4.038 . 0 0 "[ . 1 . 2]" 1
308 1 42 ILE HA 1 43 PHE QE 5.000 . 6.000 4.941 4.820 5.237 . 0 0 "[ . 1 . 2]" 1
309 1 42 ILE HB 1 43 PHE H 4.000 . 4.750 3.862 3.708 3.935 . 0 0 "[ . 1 . 2]" 1
310 1 42 ILE MG 1 43 PHE H 4.000 . 4.750 2.109 1.941 2.334 . 0 0 "[ . 1 . 2]" 1
311 1 42 ILE MG 1 43 PHE QD 5.000 . 6.000 4.671 4.605 4.748 . 0 0 "[ . 1 . 2]" 1
312 1 42 ILE QG 1 43 PHE H 5.000 . 6.000 4.147 4.090 4.187 . 0 0 "[ . 1 . 2]" 1
313 1 43 PHE H 1 44 PRO QD 5.000 . 6.000 4.045 3.929 4.168 . 0 0 "[ . 1 . 2]" 1
314 1 43 PHE HA 1 44 PRO QB 4.000 . 4.750 4.634 4.616 4.672 . 0 0 "[ . 1 . 2]" 1
315 1 43 PHE HA 1 44 PRO QD 3.000 . 3.500 1.924 1.866 1.952 . 0 0 "[ . 1 . 2]" 1
316 1 43 PHE HB3 1 44 PRO QD 4.000 . 4.750 3.167 2.928 3.333 . 0 0 "[ . 1 . 2]" 1
317 1 43 PHE QD 1 44 PRO QD 4.000 . 4.750 3.286 2.944 3.557 . 0 0 "[ . 1 . 2]" 1
318 1 43 PHE QE 1 44 PRO QD 5.000 . 6.000 5.175 4.800 5.366 . 0 0 "[ . 1 . 2]" 1
319 1 44 PRO HA 1 45 ALA H 3.000 . 3.500 2.314 2.304 2.342 . 0 0 "[ . 1 . 2]" 1
320 1 44 PRO HA 1 45 ALA MB 5.000 . 6.000 4.095 4.057 4.125 . 0 0 "[ . 1 . 2]" 1
321 1 44 PRO QB 1 45 ALA H 3.000 . 3.500 2.810 2.779 2.832 . 0 0 "[ . 1 . 2]" 1
322 1 45 ALA H 1 46 THR H 3.000 . 3.500 2.777 2.762 2.804 . 0 0 "[ . 1 . 2]" 1
323 1 45 ALA H 1 46 THR MG 5.000 . 6.000 4.823 3.914 5.959 . 0 0 "[ . 1 . 2]" 1
324 1 45 ALA MB 1 46 THR H 4.000 . 4.750 2.794 2.715 2.932 . 0 0 "[ . 1 . 2]" 1
325 1 45 ALA MB 1 46 THR HA 5.000 . 6.000 3.838 3.789 3.952 . 0 0 "[ . 1 . 2]" 1
326 1 46 THR H 1 47 GLU H 3.000 . 3.500 2.450 2.325 2.505 . 0 0 "[ . 1 . 2]" 1
327 1 46 THR H 1 47 GLU HA 5.000 . 6.000 5.097 5.002 5.141 . 0 0 "[ . 1 . 2]" 1
328 1 46 THR H 1 47 GLU QB 5.000 . 6.000 4.271 4.105 4.443 . 0 0 "[ . 1 . 2]" 1
329 1 46 THR H 1 47 GLU QG 5.000 . 6.000 5.234 4.304 6.034 0.034 14 0 "[ . 1 . 2]" 1
330 1 46 THR HA 1 47 GLU H 4.000 . 4.750 3.430 3.319 3.462 . 0 0 "[ . 1 . 2]" 1
331 1 46 THR HB 1 47 GLU H 5.000 . 6.000 3.740 3.081 4.355 . 0 0 "[ . 1 . 2]" 1
332 1 46 THR MG 1 47 GLU H 5.000 . 6.000 3.627 2.197 4.364 . 0 0 "[ . 1 . 2]" 1
333 1 46 THR MG 1 47 GLU HA 5.000 . 6.000 4.641 3.523 5.481 . 0 0 "[ . 1 . 2]" 1
334 1 47 GLU H 1 48 LYS H 3.000 . 3.500 2.617 2.501 2.665 . 0 0 "[ . 1 . 2]" 1
335 1 47 GLU HA 1 48 LYS H 4.000 . 4.750 3.091 3.071 3.105 . 0 0 "[ . 1 . 2]" 1
336 1 47 GLU QB 1 48 LYS H 5.000 . 6.000 3.647 3.631 3.666 . 0 0 "[ . 1 . 2]" 1
337 1 48 LYS H 1 49 GLN H 3.000 . 3.500 2.703 2.659 2.728 . 0 0 "[ . 1 . 2]" 1
338 1 48 LYS H 1 49 GLN HA 5.000 . 6.000 5.305 5.276 5.336 . 0 0 "[ . 1 . 2]" 1
339 1 48 LYS H 1 49 GLN QB 5.000 . 6.000 5.046 4.937 5.216 . 0 0 "[ . 1 . 2]" 1
340 1 48 LYS H 1 49 GLN QG 5.000 . 6.000 3.757 3.616 3.825 . 0 0 "[ . 1 . 2]" 1
341 1 48 LYS HA 1 49 GLN H 4.000 . 4.750 3.504 3.492 3.526 . 0 0 "[ . 1 . 2]" 1
342 1 48 LYS QB 1 49 GLN H 3.000 . 3.500 2.671 2.499 2.749 . 0 0 "[ . 1 . 2]" 1
343 1 48 LYS QG 1 49 GLN H 4.000 . 4.750 3.940 3.499 4.503 . 0 0 "[ . 1 . 2]" 1
344 1 48 LYS QD 1 49 GLN H 5.000 . 6.000 4.511 3.719 5.267 . 0 0 "[ . 1 . 2]" 1
345 1 49 GLN H 1 50 ILE H 3.000 . 3.500 2.673 2.626 2.705 . 0 0 "[ . 1 . 2]" 1
346 1 49 GLN H 1 50 ILE HA 5.000 . 6.000 5.286 5.254 5.308 . 0 0 "[ . 1 . 2]" 1
347 1 49 GLN H 1 50 ILE MG 5.000 . 6.000 5.922 5.888 5.946 . 0 0 "[ . 1 . 2]" 1
348 1 49 GLN H 1 50 ILE MD 5.000 . 6.000 4.187 3.386 5.313 . 0 0 "[ . 1 . 2]" 1
349 1 49 GLN H 1 50 ILE QG 5.000 . 6.000 4.383 3.832 5.069 . 0 0 "[ . 1 . 2]" 1
350 1 49 GLN HA 1 50 ILE H 4.000 . 4.750 3.550 3.536 3.556 . 0 0 "[ . 1 . 2]" 1
351 1 49 GLN QB 1 50 ILE H 3.000 . 3.500 2.479 2.350 3.194 . 0 0 "[ . 1 . 2]" 1
352 1 49 GLN QG 1 50 ILE H 4.000 . 4.750 3.223 1.914 3.506 . 0 0 "[ . 1 . 2]" 1
353 1 50 ILE H 1 51 PHE H 3.000 . 3.500 2.511 2.483 2.620 . 0 0 "[ . 1 . 2]" 1
354 1 50 ILE H 1 51 PHE HB3 5.000 . 6.000 4.601 4.558 4.623 . 0 0 "[ . 1 . 2]" 1
355 1 50 ILE H 1 51 PHE HB2 5.000 . 6.000 5.040 4.983 5.247 . 0 0 "[ . 1 . 2]" 1
356 1 50 ILE HA 1 51 PHE H 4.000 . 4.750 3.500 3.495 3.518 . 0 0 "[ . 1 . 2]" 1
357 1 50 ILE HB 1 51 PHE H 3.000 . 3.500 2.754 2.663 2.790 . 0 0 "[ . 1 . 2]" 1
358 1 50 ILE MG 1 51 PHE H 5.000 . 6.000 3.746 3.600 3.969 . 0 0 "[ . 1 . 2]" 1
359 1 50 ILE MG 1 51 PHE HA 5.000 . 6.000 3.812 3.547 4.210 . 0 0 "[ . 1 . 2]" 1
360 1 50 ILE MG 1 51 PHE QD 5.000 . 6.000 5.396 5.178 5.803 . 0 0 "[ . 1 . 2]" 1
361 1 50 ILE MD 1 51 PHE H 5.000 . 6.000 4.031 3.494 4.659 . 0 0 "[ . 1 . 2]" 1
362 1 50 ILE QG 1 51 PHE H 5.000 . 6.000 4.007 3.506 4.372 . 0 0 "[ . 1 . 2]" 1
363 1 51 PHE H 1 52 GLU H 3.000 . 3.500 2.653 2.623 2.715 . 0 0 "[ . 1 . 2]" 1
364 1 51 PHE HA 1 52 GLU H 4.000 . 4.750 3.551 3.547 3.558 . 0 0 "[ . 1 . 2]" 1
365 1 51 PHE HB3 1 52 GLU H 3.000 . 3.500 2.541 2.523 2.585 . 0 0 "[ . 1 . 2]" 1
366 1 51 PHE HB2 1 52 GLU H 4.000 . 4.750 3.906 3.888 3.951 . 0 0 "[ . 1 . 2]" 1
367 1 51 PHE QD 1 52 GLU H 4.000 . 4.750 3.788 3.528 3.895 . 0 0 "[ . 1 . 2]" 1
368 1 51 PHE QD 1 52 GLU HA 4.000 . 4.750 4.252 4.042 4.333 . 0 0 "[ . 1 . 2]" 1
369 1 51 PHE QD 1 52 GLU QB 5.000 . 6.000 4.913 4.457 5.133 . 0 0 "[ . 1 . 2]" 1
370 1 51 PHE QD 1 52 GLU QG 4.000 . 4.750 3.848 3.143 4.701 . 0 0 "[ . 1 . 2]" 1
371 1 51 PHE QE 1 52 GLU H 5.000 . 6.000 5.477 5.252 5.575 . 0 0 "[ . 1 . 2]" 1
372 1 51 PHE QE 1 52 GLU HA 5.000 . 6.000 4.941 4.640 5.060 . 0 0 "[ . 1 . 2]" 1
373 1 51 PHE QE 1 52 GLU QG 5.000 . 6.000 4.794 4.171 5.376 . 0 0 "[ . 1 . 2]" 1
374 1 52 GLU H 1 53 ASP H 3.000 . 3.500 2.706 2.696 2.729 . 0 0 "[ . 1 . 2]" 1
375 1 52 GLU HA 1 53 ASP H 4.000 . 4.750 3.543 3.540 3.546 . 0 0 "[ . 1 . 2]" 1
376 1 52 GLU QB 1 53 ASP H 3.000 . 3.500 2.588 2.515 2.687 . 0 0 "[ . 1 . 2]" 1
377 1 52 GLU QG 1 53 ASP H 5.000 . 6.000 4.285 4.109 4.409 . 0 0 "[ . 1 . 2]" 1
378 1 53 ASP H 1 54 HIS H 3.000 . 3.500 2.540 2.528 2.558 . 0 0 "[ . 1 . 2]" 1
379 1 53 ASP H 1 54 HIS HB3 4.000 . 4.750 4.730 4.672 4.753 0.003 10 0 "[ . 1 . 2]" 1
380 1 53 ASP HA 1 54 HIS H 4.000 . 4.750 3.511 3.508 3.515 . 0 0 "[ . 1 . 2]" 1
381 1 53 ASP QB 1 54 HIS H 3.000 . 3.500 2.687 2.642 2.789 . 0 0 "[ . 1 . 2]" 1
382 1 54 HIS H 1 55 VAL H 3.000 . 3.500 2.720 2.693 2.734 . 0 0 "[ . 1 . 2]" 1
383 1 54 HIS H 1 55 VAL HB 5.000 . 6.000 5.355 5.315 5.425 . 0 0 "[ . 1 . 2]" 1
384 1 54 HIS H 1 55 VAL MG2 5.000 . 6.000 3.874 3.786 3.910 . 0 0 "[ . 1 . 2]" 1
385 1 54 HIS HA 1 55 VAL H 4.000 . 4.750 3.566 3.557 3.570 . 0 0 "[ . 1 . 2]" 1
386 1 54 HIS HB3 1 55 VAL H 3.000 . 3.500 2.476 2.466 2.490 . 0 0 "[ . 1 . 2]" 1
387 1 54 HIS HB2 1 55 VAL H 4.000 . 4.750 3.836 3.821 3.852 . 0 0 "[ . 1 . 2]" 1
388 1 54 HIS HB2 1 55 VAL MG2 5.000 . 6.000 4.441 4.427 4.468 . 0 0 "[ . 1 . 2]" 1
389 1 54 HIS HD2 1 55 VAL H 4.000 . 4.750 3.811 3.756 3.844 . 0 0 "[ . 1 . 2]" 1
390 1 54 HIS HD2 1 55 VAL HA 4.000 . 4.750 3.692 3.633 3.725 . 0 0 "[ . 1 . 2]" 1
391 1 54 HIS HD2 1 55 VAL HB 5.000 . 6.000 5.664 5.594 5.753 . 0 0 "[ . 1 . 2]" 1
392 1 54 HIS HD2 1 55 VAL MG1 5.000 . 6.000 4.414 4.295 4.519 . 0 0 "[ . 1 . 2]" 1
393 1 54 HIS HD2 1 55 VAL MG2 4.000 . 4.750 3.000 2.932 3.134 . 0 0 "[ . 1 . 2]" 1
394 1 55 VAL H 1 56 PHE H 3.000 . 3.500 2.542 2.529 2.551 . 0 0 "[ . 1 . 2]" 1
395 1 55 VAL H 1 56 PHE QB 5.000 . 6.000 4.248 4.220 4.309 . 0 0 "[ . 1 . 2]" 1
396 1 55 VAL HA 1 56 PHE H 4.000 . 4.750 3.495 3.490 3.504 . 0 0 "[ . 1 . 2]" 1
397 1 55 VAL HB 1 56 PHE H 3.000 . 3.500 2.858 2.809 2.901 . 0 0 "[ . 1 . 2]" 1
398 1 55 VAL HB 1 56 PHE QB 4.000 . 4.750 4.453 4.403 4.547 . 0 0 "[ . 1 . 2]" 1
399 1 55 VAL MG1 1 56 PHE H 5.000 . 6.000 4.013 3.982 4.078 . 0 0 "[ . 1 . 2]" 1
400 1 55 VAL MG1 1 56 PHE HA 5.000 . 6.000 4.307 4.244 4.446 . 0 0 "[ . 1 . 2]" 1
401 1 55 VAL MG1 1 56 PHE QB 5.000 . 6.000 5.227 5.188 5.304 . 0 0 "[ . 1 . 2]" 1
402 1 55 VAL MG2 1 56 PHE H 5.000 . 6.000 3.518 3.421 3.557 . 0 0 "[ . 1 . 2]" 1
403 1 56 PHE H 1 57 CYS HA 5.000 . 6.000 5.274 5.245 5.290 . 0 0 "[ . 1 . 2]" 1
404 1 56 PHE HA 1 57 CYS H 4.000 . 4.750 3.546 3.541 3.550 . 0 0 "[ . 1 . 2]" 1
405 1 56 PHE QB 1 57 CYS H 3.000 . 3.500 2.670 2.642 2.695 . 0 0 "[ . 1 . 2]" 1
406 1 56 PHE QD 1 57 CYS H 4.000 . 4.750 4.571 4.501 4.595 . 0 0 "[ . 1 . 2]" 1
407 1 56 PHE QD 1 57 CYS HA 5.000 . 6.000 5.435 5.313 5.636 . 0 0 "[ . 1 . 2]" 1
408 1 57 CYS H 1 58 HIS H 3.000 . 3.500 2.715 2.699 2.727 . 0 0 "[ . 1 . 2]" 1
409 1 57 CYS H 1 58 HIS HD2 5.000 . 6.000 5.564 5.523 5.602 . 0 0 "[ . 1 . 2]" 1
410 1 57 CYS HA 1 58 HIS H 4.000 . 4.750 3.482 3.474 3.486 . 0 0 "[ . 1 . 2]" 1
411 1 57 CYS HB3 1 58 HIS H 5.000 . 6.000 2.874 2.852 2.897 . 0 0 "[ . 1 . 2]" 1
412 1 57 CYS HB3 1 58 HIS HE1 3.000 . 3.500 3.531 3.527 3.538 0.038 8 0 "[ . 1 . 2]" 1
413 1 57 CYS HB2 1 58 HIS H 5.000 . 6.000 3.795 3.773 3.825 . 0 0 "[ . 1 . 2]" 1
414 1 58 HIS H 1 59 SER H 3.000 . 3.500 2.422 2.403 2.456 . 0 0 "[ . 1 . 2]" 1
415 1 58 HIS H 1 59 SER QB 5.000 . 6.000 4.423 4.155 4.915 . 0 0 "[ . 1 . 2]" 1
416 1 58 HIS HA 1 59 SER H 4.000 . 4.750 3.437 3.393 3.466 . 0 0 "[ . 1 . 2]" 1
417 1 58 HIS HB3 1 59 SER H 4.000 . 4.750 4.182 4.100 4.269 . 0 0 "[ . 1 . 2]" 1
418 1 58 HIS HB2 1 59 SER H 4.000 . 4.750 3.116 2.986 3.271 . 0 0 "[ . 1 . 2]" 1
419 1 58 HIS HD2 1 59 SER H 5.000 . 6.000 5.354 5.244 5.533 . 0 0 "[ . 1 . 2]" 1
420 1 59 SER H 1 60 LEU H 3.000 . 3.500 2.206 2.129 2.289 . 0 0 "[ . 1 . 2]" 1
421 1 59 SER H 1 60 LEU HA 5.000 . 6.000 4.886 4.807 4.985 . 0 0 "[ . 1 . 2]" 1
422 1 59 SER H 1 60 LEU HG 5.000 . 6.000 3.789 3.445 3.959 . 0 0 "[ . 1 . 2]" 1
423 1 59 SER H 1 60 LEU MD1 5.000 . 6.000 5.083 4.864 5.208 . 0 0 "[ . 1 . 2]" 1
424 1 59 SER H 1 60 LEU MD2 5.000 . 6.000 3.923 2.920 4.550 . 0 0 "[ . 1 . 2]" 1
425 1 59 SER H 1 60 LEU QB 5.000 . 6.000 4.557 4.192 4.991 . 0 0 "[ . 1 . 2]" 1
426 1 59 SER HA 1 60 LEU H 4.000 . 4.750 3.403 3.400 3.406 . 0 0 "[ . 1 . 2]" 1
427 1 59 SER HA 1 60 LEU MD2 5.000 . 6.000 4.326 3.671 4.922 . 0 0 "[ . 1 . 2]" 1
428 1 59 SER QB 1 60 LEU H 4.000 . 4.750 3.293 3.137 3.734 . 0 0 "[ . 1 . 2]" 1
429 1 59 SER QB 1 60 LEU MD2 5.000 . 6.000 2.701 1.823 3.904 . 0 0 "[ . 1 . 2]" 1
430 1 4 SER HA 1 6 LEU H 5.000 . 6.000 4.627 3.162 5.958 . 0 0 "[ . 1 . 2]" 1
431 1 4 SER QB 1 6 LEU H 5.000 . 6.000 4.269 2.572 5.338 . 0 0 "[ . 1 . 2]" 1
432 1 11 CYS HA 1 13 ILE H 5.000 . 6.000 6.062 6.047 6.069 0.069 6 0 "[ . 1 . 2]" 1
433 1 11 CYS QB 1 13 ILE H 5.000 . 6.000 5.485 5.309 5.862 . 0 0 "[ . 1 . 2]" 1
434 1 16 ALA HA 1 18 ASP H 5.000 . 6.000 4.007 3.529 4.483 . 0 0 "[ . 1 . 2]" 1
435 1 16 ALA MB 1 18 ASP H 5.000 . 6.000 4.387 4.257 4.534 . 0 0 "[ . 1 . 2]" 1
436 1 21 ASP HA 1 23 THR MG 5.000 . 6.000 5.463 3.895 6.003 0.003 17 0 "[ . 1 . 2]" 1
437 1 31 PRO HA 1 33 CYS H 5.000 . 6.000 3.818 3.630 4.039 . 0 0 "[ . 1 . 2]" 1
438 1 31 PRO QB 1 33 CYS H 4.000 . 4.750 2.908 2.198 3.381 . 0 0 "[ . 1 . 2]" 1
439 1 31 PRO QG 1 33 CYS H 5.000 . 6.000 4.726 3.613 5.308 . 0 0 "[ . 1 . 2]" 1
440 1 32 LEU MD1 1 34 PHE QE 5.000 . 6.000 6.025 6.004 6.087 0.087 15 0 "[ . 1 . 2]" 1
441 1 32 LEU MD2 1 34 PHE QE 5.000 . 6.000 5.728 5.562 6.077 0.077 16 0 "[ . 1 . 2]" 1
442 1 35 ASN HD21 1 37 PRO HA 5.000 . 6.000 5.503 4.654 6.002 0.002 13 0 "[ . 1 . 2]" 1
443 1 35 ASN HD22 1 37 PRO HA 5.000 . 6.000 5.299 4.960 5.877 . 0 0 "[ . 1 . 2]" 1
444 1 36 CYS HA 1 38 ILE H 5.000 . 6.000 3.441 3.433 3.452 . 0 0 "[ . 1 . 2]" 1
445 1 36 CYS HB3 1 38 ILE H 5.000 . 6.000 3.780 3.727 3.839 . 0 0 "[ . 1 . 2]" 1
446 1 36 CYS HB2 1 38 ILE H 5.000 . 6.000 4.415 4.406 4.427 . 0 0 "[ . 1 . 2]" 1
447 1 37 PRO HA 1 39 CYS H 4.000 . 4.750 4.283 4.266 4.301 . 0 0 "[ . 1 . 2]" 1
448 1 37 PRO QD 1 39 CYS H 5.000 . 6.000 4.384 4.357 4.431 . 0 0 "[ . 1 . 2]" 1
449 1 38 ILE H 1 40 ASP H 4.000 . 4.750 3.242 3.195 3.295 . 0 0 "[ . 1 . 2]" 1
450 1 38 ILE HA 1 40 ASP H 5.000 . 6.000 4.540 4.495 4.599 . 0 0 "[ . 1 . 2]" 1
451 1 38 ILE HB 1 40 ASP H 5.000 . 6.000 4.742 4.710 4.801 . 0 0 "[ . 1 . 2]" 1
452 1 38 ILE MG 1 40 ASP H 5.000 . 6.000 5.025 5.004 5.044 . 0 0 "[ . 1 . 2]" 1
453 1 39 CYS HA 1 41 LYS H 5.000 . 6.000 4.893 4.761 4.982 . 0 0 "[ . 1 . 2]" 1
454 1 39 CYS HB3 1 41 LYS H 5.000 . 6.000 4.370 4.231 4.503 . 0 0 "[ . 1 . 2]" 1
455 1 39 CYS HB2 1 41 LYS H 4.000 . 4.750 3.206 3.064 3.313 . 0 0 "[ . 1 . 2]" 1
456 1 41 LYS H 1 43 PHE QE 5.000 . 6.000 4.381 4.186 4.912 . 0 0 "[ . 1 . 2]" 1
457 1 41 LYS HA 1 43 PHE QE 5.000 . 6.000 5.225 5.058 5.568 . 0 0 "[ . 1 . 2]" 1
458 1 41 LYS QB 1 43 PHE HZ 4.000 . 4.750 2.809 2.548 3.429 . 0 0 "[ . 1 . 2]" 1
459 1 41 LYS QB 1 43 PHE QD 4.000 . 4.750 4.028 3.903 4.173 . 0 0 "[ . 1 . 2]" 1
460 1 41 LYS QB 1 43 PHE QE 3.000 . 3.500 2.775 2.533 3.112 . 0 0 "[ . 1 . 2]" 1
461 1 41 LYS QG 1 43 PHE HZ 5.000 . 6.000 4.043 2.453 4.706 . 0 0 "[ . 1 . 2]" 1
462 1 41 LYS QG 1 43 PHE QD 5.000 . 6.000 5.385 3.794 5.975 . 0 0 "[ . 1 . 2]" 1
463 1 41 LYS QG 1 43 PHE QE 4.000 . 4.750 4.230 2.836 4.752 0.002 16 0 "[ . 1 . 2]" 1
464 1 41 LYS QD 1 43 PHE HZ 4.000 . 4.750 2.874 2.050 4.086 . 0 0 "[ . 1 . 2]" 1
465 1 41 LYS QD 1 43 PHE QE 4.000 . 4.750 3.490 2.393 4.383 . 0 0 "[ . 1 . 2]" 1
466 1 41 LYS QE 1 43 PHE HZ 5.000 . 6.000 3.972 2.515 5.353 . 0 0 "[ . 1 . 2]" 1
467 1 41 LYS QE 1 43 PHE QE 5.000 . 6.000 3.902 2.090 5.461 . 0 0 "[ . 1 . 2]" 1
468 1 42 ILE MG 1 44 PRO HA 5.000 . 6.000 4.111 4.007 4.211 . 0 0 "[ . 1 . 2]" 1
469 1 44 PRO HA 1 46 THR H 5.000 . 6.000 4.133 4.002 4.192 . 0 0 "[ . 1 . 2]" 1
470 1 44 PRO QB 1 46 THR H 3.000 . 3.500 2.522 2.285 2.623 . 0 0 "[ . 1 . 2]" 1
471 1 45 ALA H 1 47 GLU H 4.000 . 4.750 4.043 3.981 4.123 . 0 0 "[ . 1 . 2]" 1
472 1 45 ALA MB 1 47 GLU H 5.000 . 6.000 4.345 4.177 4.457 . 0 0 "[ . 1 . 2]" 1
473 1 46 THR HA 1 48 LYS H 5.000 . 6.000 3.493 3.448 3.615 . 0 0 "[ . 1 . 2]" 1
474 1 47 GLU H 1 49 GLN H 5.000 . 6.000 4.893 4.851 4.957 . 0 0 "[ . 1 . 2]" 1
475 1 47 GLU HA 1 49 GLN H 5.000 . 6.000 3.470 3.383 3.669 . 0 0 "[ . 1 . 2]" 1
476 1 47 GLU QB 1 49 GLN H 5.000 . 6.000 4.737 4.609 5.081 . 0 0 "[ . 1 . 2]" 1
477 1 48 LYS H 1 50 ILE H 5.000 . 6.000 4.368 4.117 4.454 . 0 0 "[ . 1 . 2]" 1
478 1 48 LYS HA 1 50 ILE H 5.000 . 6.000 4.580 4.489 4.655 . 0 0 "[ . 1 . 2]" 1
479 1 48 LYS QB 1 50 ILE H 5.000 . 6.000 4.911 4.711 4.976 . 0 0 "[ . 1 . 2]" 1
480 1 49 GLN H 1 51 PHE H 5.000 . 6.000 3.779 3.733 3.935 . 0 0 "[ . 1 . 2]" 1
481 1 49 GLN HA 1 51 PHE H 4.000 . 4.750 4.317 4.274 4.395 . 0 0 "[ . 1 . 2]" 1
482 1 50 ILE H 1 52 GLU H 5.000 . 6.000 4.198 4.166 4.262 . 0 0 "[ . 1 . 2]" 1
483 1 50 ILE HA 1 52 GLU H 5.000 . 6.000 4.490 4.462 4.544 . 0 0 "[ . 1 . 2]" 1
484 1 51 PHE HB3 1 53 ASP H 5.000 . 6.000 5.000 4.983 5.034 . 0 0 "[ . 1 . 2]" 1
485 1 51 PHE QD 1 53 ASP H 5.000 . 6.000 5.573 5.534 5.612 . 0 0 "[ . 1 . 2]" 1
486 1 52 GLU HA 1 54 HIS H 5.000 . 6.000 4.321 4.296 4.332 . 0 0 "[ . 1 . 2]" 1
487 1 52 GLU QB 1 54 HIS H 5.000 . 6.000 4.540 4.530 4.566 . 0 0 "[ . 1 . 2]" 1
488 1 54 HIS HA 1 56 PHE H 5.000 . 6.000 4.288 4.244 4.356 . 0 0 "[ . 1 . 2]" 1
489 1 54 HIS HD2 1 56 PHE H 5.000 . 6.000 5.988 5.943 6.009 0.009 15 0 "[ . 1 . 2]" 1
490 1 55 VAL H 1 57 CYS H 4.000 . 4.750 4.260 4.218 4.302 . 0 0 "[ . 1 . 2]" 1
491 1 55 VAL HB 1 57 CYS H 5.000 . 6.000 5.217 5.175 5.240 . 0 0 "[ . 1 . 2]" 1
492 1 55 VAL MG2 1 57 CYS H 5.000 . 6.000 5.278 5.211 5.324 . 0 0 "[ . 1 . 2]" 1
493 1 56 PHE H 1 58 HIS H 5.000 . 6.000 4.047 4.031 4.066 . 0 0 "[ . 1 . 2]" 1
494 1 56 PHE H 1 58 HIS HD2 5.000 . 6.000 5.344 5.320 5.359 . 0 0 "[ . 1 . 2]" 1
495 1 57 CYS HA 1 59 SER H 5.000 . 6.000 3.992 3.819 4.116 . 0 0 "[ . 1 . 2]" 1
496 1 58 HIS HA 1 60 LEU H 5.000 . 6.000 4.068 3.976 4.126 . 0 0 "[ . 1 . 2]" 1
497 1 24 LEU HA 1 27 GLN H 3.000 . 3.500 3.266 3.117 3.438 . 0 0 "[ . 1 . 2]" 1
498 1 24 LEU HA 1 27 GLN QB 4.000 . 4.750 2.620 2.125 3.044 . 0 0 "[ . 1 . 2]" 1
499 1 25 GLU QG 1 28 GLN HE21 5.000 . 6.000 4.301 2.935 5.820 . 0 0 "[ . 1 . 2]" 1
500 1 31 PRO QB 1 34 PHE QE 5.000 . 6.000 3.197 2.363 5.555 . 0 0 "[ . 1 . 2]" 1
501 1 31 PRO QG 1 34 PHE QE 4.000 . 4.750 2.863 1.963 4.750 0.000 14 0 "[ . 1 . 2]" 1
502 1 31 PRO QD 1 34 PHE QE 5.000 . 6.000 3.944 3.091 5.020 . 0 0 "[ . 1 . 2]" 1
503 1 36 CYS H 1 39 CYS H 5.000 . 6.000 5.067 4.951 5.131 . 0 0 "[ . 1 . 2]" 1
504 1 36 CYS HA 1 39 CYS H 5.000 . 6.000 4.407 4.370 4.450 . 0 0 "[ . 1 . 2]" 1
505 1 36 CYS HB3 1 39 CYS H 4.000 . 4.750 2.983 2.924 3.071 . 0 0 "[ . 1 . 2]" 1
506 1 36 CYS HB2 1 39 CYS H 4.000 . 4.750 4.254 4.217 4.307 . 0 0 "[ . 1 . 2]" 1
507 1 37 PRO HA 1 40 ASP H 5.000 . 6.000 3.597 3.581 3.626 . 0 0 "[ . 1 . 2]" 1
508 1 42 ILE MG 1 45 ALA H 5.000 . 6.000 5.890 5.774 5.998 . 0 0 "[ . 1 . 2]" 1
509 1 44 PRO HA 1 47 GLU H 5.000 . 6.000 4.379 4.335 4.439 . 0 0 "[ . 1 . 2]" 1
510 1 44 PRO QB 1 47 GLU H 3.000 . 3.500 2.781 2.508 3.084 . 0 0 "[ . 1 . 2]" 1
511 1 44 PRO QD 1 47 GLU H 5.000 . 6.000 3.769 3.614 3.949 . 0 0 "[ . 1 . 2]" 1
512 1 44 PRO QD 1 47 GLU QG 5.000 . 6.000 2.779 2.057 3.450 . 0 0 "[ . 1 . 2]" 1
513 1 45 ALA HA 1 48 LYS H 5.000 . 6.000 3.857 3.637 3.983 . 0 0 "[ . 1 . 2]" 1
514 1 45 ALA MB 1 48 LYS H 5.000 . 6.000 4.658 4.487 4.766 . 0 0 "[ . 1 . 2]" 1
515 1 46 THR HA 1 49 GLN QG 4.000 . 4.750 4.795 4.785 4.805 0.055 11 0 "[ . 1 . 2]" 1
516 1 47 GLU H 1 50 ILE MD 5.000 . 6.000 4.905 4.229 6.020 0.020 1 0 "[ . 1 . 2]" 1
517 1 47 GLU HA 1 50 ILE H 5.000 . 6.000 3.159 2.950 3.287 . 0 0 "[ . 1 . 2]" 1
518 1 47 GLU HA 1 50 ILE MG 5.000 . 6.000 4.915 4.475 5.155 . 0 0 "[ . 1 . 2]" 1
519 1 47 GLU HA 1 50 ILE MD 5.000 . 6.000 2.583 1.896 3.618 . 0 0 "[ . 1 . 2]" 1
520 1 47 GLU HA 1 50 ILE QG 5.000 . 6.000 3.488 1.972 4.310 . 0 0 "[ . 1 . 2]" 1
521 1 47 GLU QB 1 50 ILE H 4.000 . 4.750 3.962 3.740 4.609 . 0 0 "[ . 1 . 2]" 1
522 1 47 GLU QB 1 50 ILE MG 5.000 . 6.000 4.051 3.746 4.796 . 0 0 "[ . 1 . 2]" 1
523 1 47 GLU QB 1 50 ILE MD 5.000 . 6.000 3.089 2.167 4.741 . 0 0 "[ . 1 . 2]" 1
524 1 47 GLU QG 1 50 ILE MD 5.000 . 6.000 2.232 1.809 3.704 . 0 0 "[ . 1 . 2]" 1
525 1 48 LYS H 1 51 PHE H 5.000 . 6.000 4.516 4.461 4.567 . 0 0 "[ . 1 . 2]" 1
526 1 48 LYS H 1 51 PHE HB3 5.000 . 6.000 4.572 4.492 4.776 . 0 0 "[ . 1 . 2]" 1
527 1 48 LYS HA 1 51 PHE HB3 3.000 . 3.500 2.113 2.014 2.410 . 0 0 "[ . 1 . 2]" 1
528 1 48 LYS HA 1 51 PHE HB2 4.000 . 4.750 3.199 3.092 3.576 . 0 0 "[ . 1 . 2]" 1
529 1 48 LYS HA 1 51 PHE QD 3.000 . 3.500 2.931 2.818 3.218 . 0 0 "[ . 1 . 2]" 1
530 1 48 LYS QG 1 51 PHE QD 4.000 . 4.750 2.947 2.526 3.317 . 0 0 "[ . 1 . 2]" 1
531 1 48 LYS QD 1 51 PHE QD 5.000 . 6.000 4.784 3.456 5.412 . 0 0 "[ . 1 . 2]" 1
532 1 49 GLN HA 1 52 GLU H 4.000 . 4.750 3.574 3.472 3.610 . 0 0 "[ . 1 . 2]" 1
533 1 49 GLN HA 1 52 GLU QB 3.000 . 3.500 2.830 2.750 2.910 . 0 0 "[ . 1 . 2]" 1
534 1 49 GLN HA 1 52 GLU QG 4.000 . 4.750 3.905 3.128 4.752 0.002 1 0 "[ . 1 . 2]" 1
535 1 50 ILE H 1 53 ASP H 5.000 . 6.000 4.800 4.777 4.832 . 0 0 "[ . 1 . 2]" 1
536 1 50 ILE H 1 53 ASP QB 5.000 . 6.000 4.923 4.850 5.187 . 0 0 "[ . 1 . 2]" 1
537 1 50 ILE HA 1 53 ASP H 3.000 . 3.500 3.443 3.402 3.508 0.008 1 0 "[ . 1 . 2]" 1
538 1 50 ILE HA 1 53 ASP QB 3.000 . 3.500 2.692 2.568 2.791 . 0 0 "[ . 1 . 2]" 1
539 1 50 ILE MG 1 53 ASP H 5.000 . 6.000 4.629 4.573 4.763 . 0 0 "[ . 1 . 2]" 1
540 1 50 ILE MG 1 53 ASP QB 5.000 . 6.000 3.459 3.276 3.616 . 0 0 "[ . 1 . 2]" 1
541 1 51 PHE HA 1 54 HIS HB3 3.000 . 3.500 2.359 2.308 2.435 . 0 0 "[ . 1 . 2]" 1
542 1 51 PHE HA 1 54 HIS HD2 5.000 . 6.000 4.281 4.209 4.322 . 0 0 "[ . 1 . 2]" 1
543 1 51 PHE QD 1 54 HIS HB3 3.000 . 3.500 2.862 2.733 3.107 . 0 0 "[ . 1 . 2]" 1
544 1 51 PHE QD 1 54 HIS HB2 4.000 . 4.750 4.261 4.135 4.504 . 0 0 "[ . 1 . 2]" 1
545 1 51 PHE QD 1 54 HIS HD2 3.000 . 3.500 3.195 3.114 3.362 . 0 0 "[ . 1 . 2]" 1
546 1 52 GLU HA 1 55 VAL H 4.000 . 4.750 3.565 3.507 3.597 . 0 0 "[ . 1 . 2]" 1
547 1 52 GLU HA 1 55 VAL HB 3.000 . 3.500 3.502 3.481 3.516 0.016 8 0 "[ . 1 . 2]" 1
548 1 52 GLU HA 1 55 VAL MG1 5.000 . 6.000 4.711 4.630 4.742 . 0 0 "[ . 1 . 2]" 1
549 1 52 GLU HA 1 55 VAL MG2 5.000 . 6.000 2.456 2.178 2.567 . 0 0 "[ . 1 . 2]" 1
550 1 53 ASP H 1 56 PHE QB 5.000 . 6.000 4.489 4.431 4.546 . 0 0 "[ . 1 . 2]" 1
551 1 53 ASP HA 1 56 PHE H 3.000 . 3.500 3.445 3.417 3.468 . 0 0 "[ . 1 . 2]" 1
552 1 53 ASP HA 1 56 PHE QB 3.000 . 3.500 2.262 2.237 2.293 . 0 0 "[ . 1 . 2]" 1
553 1 53 ASP HA 1 56 PHE QD 4.000 . 4.750 3.202 2.373 4.032 . 0 0 "[ . 1 . 2]" 1
554 1 54 HIS HA 1 57 CYS H 4.000 . 4.750 3.608 3.521 3.644 . 0 0 "[ . 1 . 2]" 1
555 1 54 HIS HA 1 57 CYS HB2 5.000 . 6.000 3.311 3.153 3.384 . 0 0 "[ . 1 . 2]" 1
556 1 55 VAL H 1 58 HIS H 5.000 . 6.000 5.123 5.101 5.135 . 0 0 "[ . 1 . 2]" 1
557 1 55 VAL H 1 58 HIS HD2 5.000 . 6.000 4.648 4.608 4.682 . 0 0 "[ . 1 . 2]" 1
558 1 55 VAL HA 1 58 HIS H 4.000 . 4.750 3.526 3.500 3.554 . 0 0 "[ . 1 . 2]" 1
559 1 55 VAL HA 1 58 HIS HB3 4.000 . 4.750 4.757 4.749 4.771 0.021 8 0 "[ . 1 . 2]" 1
560 1 55 VAL HA 1 58 HIS HB2 4.000 . 4.750 3.417 3.401 3.453 . 0 0 "[ . 1 . 2]" 1
561 1 55 VAL HA 1 58 HIS HD2 3.000 . 3.500 1.988 1.974 1.996 . 0 0 "[ . 1 . 2]" 1
562 1 55 VAL HB 1 58 HIS HD2 5.000 . 6.000 4.774 4.718 4.822 . 0 0 "[ . 1 . 2]" 1
563 1 55 VAL MG1 1 58 HIS HD2 5.000 . 6.000 2.787 2.668 2.903 . 0 0 "[ . 1 . 2]" 1
564 1 55 VAL MG2 1 58 HIS HD2 5.000 . 6.000 3.843 3.801 3.953 . 0 0 "[ . 1 . 2]" 1
565 1 56 PHE HA 1 59 SER H 4.000 . 4.750 3.166 3.102 3.280 . 0 0 "[ . 1 . 2]" 1
566 1 56 PHE QB 1 59 SER H 4.000 . 4.750 4.479 4.449 4.505 . 0 0 "[ . 1 . 2]" 1
567 1 56 PHE QD 1 59 SER QB 4.000 . 4.750 3.719 2.688 4.389 . 0 0 "[ . 1 . 2]" 1
568 1 57 CYS HA 1 60 LEU H 4.000 . 4.750 3.361 3.315 3.430 . 0 0 "[ . 1 . 2]" 1
569 1 57 CYS HA 1 60 LEU HG 3.000 . 3.500 3.346 2.950 3.516 0.016 10 0 "[ . 1 . 2]" 1
570 1 57 CYS HA 1 60 LEU MD1 4.000 . 4.750 3.580 3.132 4.231 . 0 0 "[ . 1 . 2]" 1
571 1 57 CYS HA 1 60 LEU MD2 5.000 . 6.000 4.653 4.074 4.940 . 0 0 "[ . 1 . 2]" 1
572 1 57 CYS HA 1 60 LEU QB 4.000 . 4.750 3.590 2.612 4.771 0.021 20 0 "[ . 1 . 2]" 1
573 1 22 HIS HD2 1 26 GLN QB 5.000 . 6.000 4.729 2.084 5.988 . 0 0 "[ . 1 . 2]" 1
574 1 24 LEU MD1 1 28 GLN HE21 5.000 . 6.000 4.338 2.636 5.504 . 0 0 "[ . 1 . 2]" 1
575 1 24 LEU MD1 1 28 GLN HE22 5.000 . 6.000 4.833 2.937 6.002 0.002 11 0 "[ . 1 . 2]" 1
576 1 24 LEU MD2 1 28 GLN HE21 5.000 . 6.000 3.437 2.085 5.271 . 0 0 "[ . 1 . 2]" 1
577 1 24 LEU MD2 1 28 GLN HE22 5.000 . 6.000 3.765 1.943 6.000 0.000 2 0 "[ . 1 . 2]" 1
578 1 36 CYS H 1 40 ASP H 4.000 . 4.750 4.527 4.373 4.611 . 0 0 "[ . 1 . 2]" 1
579 1 36 CYS H 1 40 ASP HA 5.000 . 6.000 4.349 4.081 4.463 . 0 0 "[ . 1 . 2]" 1
580 1 36 CYS HB3 1 40 ASP H 3.000 . 3.500 3.120 3.106 3.139 . 0 0 "[ . 1 . 2]" 1
581 1 36 CYS HB3 1 40 ASP HA 5.000 . 6.000 4.167 4.101 4.233 . 0 0 "[ . 1 . 2]" 1
582 1 36 CYS HB2 1 40 ASP H 4.000 . 4.750 4.758 4.756 4.761 0.011 2 0 "[ . 1 . 2]" 1
583 1 36 CYS HB2 1 40 ASP HA 5.000 . 6.000 5.732 5.661 5.805 . 0 0 "[ . 1 . 2]" 1
584 1 43 PHE HB3 1 47 GLU QB 4.000 . 4.750 2.364 1.934 2.560 . 0 0 "[ . 1 . 2]" 1
585 1 43 PHE QD 1 47 GLU QB 4.000 . 4.750 2.956 2.417 3.424 . 0 0 "[ . 1 . 2]" 1
586 1 48 LYS HA 1 52 GLU H 5.000 . 6.000 3.752 3.669 4.032 . 0 0 "[ . 1 . 2]" 1
587 1 49 GLN HA 1 53 ASP H 5.000 . 6.000 4.295 4.255 4.341 . 0 0 "[ . 1 . 2]" 1
588 1 50 ILE MG 1 54 HIS HB3 5.000 . 6.000 4.302 4.065 4.682 . 0 0 "[ . 1 . 2]" 1
589 1 50 ILE MG 1 54 HIS HB2 5.000 . 6.000 3.158 2.962 3.529 . 0 0 "[ . 1 . 2]" 1
590 1 51 PHE HA 1 55 VAL H 5.000 . 6.000 3.894 3.872 3.942 . 0 0 "[ . 1 . 2]" 1
591 1 51 PHE HB3 1 55 VAL MG2 5.000 . 6.000 4.280 4.199 4.393 . 0 0 "[ . 1 . 2]" 1
592 1 51 PHE HZ 1 55 VAL H 5.000 . 6.000 6.035 5.992 6.066 0.066 15 0 "[ . 1 . 2]" 1
593 1 51 PHE HZ 1 55 VAL MG1 4.000 . 4.750 3.770 3.571 3.906 . 0 0 "[ . 1 . 2]" 1
594 1 51 PHE HZ 1 55 VAL MG2 4.000 . 4.750 2.738 2.675 2.778 . 0 0 "[ . 1 . 2]" 1
595 1 51 PHE QD 1 55 VAL H 5.000 . 6.000 3.872 3.776 4.042 . 0 0 "[ . 1 . 2]" 1
596 1 51 PHE QD 1 55 VAL MG1 5.000 . 6.000 4.698 4.571 4.746 . 0 0 "[ . 1 . 2]" 1
597 1 51 PHE QD 1 55 VAL MG2 5.000 . 6.000 2.615 2.579 2.686 . 0 0 "[ . 1 . 2]" 1
598 1 51 PHE QE 1 55 VAL H 5.000 . 6.000 4.542 4.469 4.651 . 0 0 "[ . 1 . 2]" 1
599 1 51 PHE QE 1 55 VAL HA 4.000 . 4.750 4.673 4.586 4.766 0.016 16 0 "[ . 1 . 2]" 1
600 1 51 PHE QE 1 55 VAL MG1 5.000 . 6.000 3.410 3.232 3.478 . 0 0 "[ . 1 . 2]" 1
601 1 51 PHE QE 1 55 VAL MG2 4.000 . 4.750 2.231 2.132 2.336 . 0 0 "[ . 1 . 2]" 1
602 1 52 GLU HA 1 56 PHE H 4.000 . 4.750 4.111 4.057 4.173 . 0 0 "[ . 1 . 2]" 1
603 1 53 ASP HA 1 57 CYS H 4.000 . 4.750 4.162 4.119 4.213 . 0 0 "[ . 1 . 2]" 1
604 1 54 HIS HA 1 58 HIS H 5.000 . 6.000 5.021 4.996 5.043 . 0 0 "[ . 1 . 2]" 1
605 1 54 HIS HD2 1 58 HIS HD2 4.000 . 4.750 3.855 3.778 3.925 . 0 0 "[ . 1 . 2]" 1
606 1 54 HIS HD2 1 58 HIS HE1 5.000 . 6.000 4.666 4.615 4.688 . 0 0 "[ . 1 . 2]" 1
607 1 54 HIS HE1 1 58 HIS HD2 5.000 . 6.000 6.021 6.013 6.029 0.029 8 0 "[ . 1 . 2]" 1
608 1 55 VAL HA 1 59 SER H 5.000 . 6.000 4.983 4.863 5.175 . 0 0 "[ . 1 . 2]" 1
609 1 56 PHE HZ 1 60 LEU MD1 5.000 . 6.000 5.928 5.434 6.007 0.007 1 0 "[ . 1 . 2]" 1
610 1 56 PHE HZ 1 60 LEU MD2 5.000 . 6.000 5.320 4.807 5.838 . 0 0 "[ . 1 . 2]" 1
611 1 56 PHE QD 1 60 LEU HG 5.000 . 6.000 3.369 2.709 4.134 . 0 0 "[ . 1 . 2]" 1
612 1 56 PHE QD 1 60 LEU MD1 5.000 . 6.000 2.948 2.271 3.584 . 0 0 "[ . 1 . 2]" 1
613 1 56 PHE QD 1 60 LEU MD2 5.000 . 6.000 2.666 1.897 3.034 . 0 0 "[ . 1 . 2]" 1
614 1 56 PHE QE 1 60 LEU HG 5.000 . 6.000 5.340 4.800 6.004 0.004 8 0 "[ . 1 . 2]" 1
615 1 56 PHE QE 1 60 LEU MD1 4.000 . 4.750 4.308 3.707 4.665 . 0 0 "[ . 1 . 2]" 1
616 1 56 PHE QE 1 60 LEU MD2 5.000 . 6.000 3.604 3.143 3.885 . 0 0 "[ . 1 . 2]" 1
617 1 13 ILE HB 1 22 HIS HE1 5.000 . 6.000 4.443 2.870 5.842 . 0 0 "[ . 1 . 2]" 1
618 1 13 ILE MG 1 22 HIS HD2 5.000 . 6.000 4.365 2.815 6.009 0.009 16 0 "[ . 1 . 2]" 1
619 1 13 ILE MG 1 22 HIS HE1 5.000 . 6.000 4.081 2.134 5.886 . 0 0 "[ . 1 . 2]" 1
620 1 13 ILE MD 1 22 HIS HD2 5.000 . 6.000 4.256 1.952 5.944 . 0 0 "[ . 1 . 2]" 1
621 1 13 ILE MD 1 22 HIS HE1 5.000 . 6.000 4.181 2.291 5.615 . 0 0 "[ . 1 . 2]" 1
622 1 13 ILE MD 1 22 HIS QB 5.000 . 6.000 4.924 2.109 6.001 0.001 11 0 "[ . 1 . 2]" 1
623 1 13 ILE MD 1 27 GLN HA 5.000 . 6.000 5.019 2.289 6.001 0.001 15 0 "[ . 1 . 2]" 1
624 1 14 CYS QB 1 22 HIS HE1 4.000 . 4.750 4.117 2.533 4.755 0.005 16 0 "[ . 1 . 2]" 1
625 1 22 HIS QB 1 27 GLN HE21 5.000 . 6.000 4.587 3.166 5.960 . 0 0 "[ . 1 . 2]" 1
626 1 32 LEU H 1 45 ALA MB 5.000 . 6.000 4.119 3.762 4.766 . 0 0 "[ . 1 . 2]" 1
627 1 32 LEU HA 1 45 ALA MB 5.000 . 6.000 2.024 1.887 2.810 . 0 0 "[ . 1 . 2]" 1
628 1 32 LEU MD2 1 45 ALA H 5.000 . 6.000 5.107 4.509 5.717 . 0 0 "[ . 1 . 2]" 1
629 1 33 CYS H 1 42 ILE MG 5.000 . 6.000 5.990 5.852 6.018 0.018 8 0 "[ . 1 . 2]" 1
630 1 33 CYS HA 1 42 ILE MG 5.000 . 6.000 4.227 4.144 4.364 . 0 0 "[ . 1 . 2]" 1
631 1 33 CYS QB 1 42 ILE MG 4.000 . 4.750 2.890 2.803 3.082 . 0 0 "[ . 1 . 2]" 1
632 1 33 CYS HA 1 43 PHE H 5.000 . 6.000 4.784 4.582 4.949 . 0 0 "[ . 1 . 2]" 1
633 1 33 CYS QB 1 43 PHE H 4.000 . 4.750 4.296 3.912 4.673 . 0 0 "[ . 1 . 2]" 1
634 1 33 CYS H 1 44 PRO HA 5.000 . 6.000 5.531 5.193 6.018 0.018 16 0 "[ . 1 . 2]" 1
635 1 33 CYS HA 1 44 PRO HA 5.000 . 6.000 2.802 2.457 3.398 . 0 0 "[ . 1 . 2]" 1
636 1 33 CYS QB 1 44 PRO HA 3.000 . 3.500 3.513 3.501 3.550 0.050 8 0 "[ . 1 . 2]" 1
637 1 33 CYS H 1 45 ALA MB 5.000 . 6.000 3.981 3.712 4.575 . 0 0 "[ . 1 . 2]" 1
638 1 33 CYS HA 1 45 ALA MB 5.000 . 6.000 3.791 3.618 4.023 . 0 0 "[ . 1 . 2]" 1
639 1 33 CYS QB 1 45 ALA H 4.000 . 4.750 4.261 4.093 4.578 . 0 0 "[ . 1 . 2]" 1
640 1 34 PHE H 1 42 ILE HA 5.000 . 6.000 4.354 4.226 4.511 . 0 0 "[ . 1 . 2]" 1
641 1 34 PHE H 1 42 ILE MG 5.000 . 6.000 2.885 2.765 3.155 . 0 0 "[ . 1 . 2]" 1
642 1 34 PHE HB3 1 42 ILE HA 5.000 . 6.000 5.233 5.092 5.566 . 0 0 "[ . 1 . 2]" 1
643 1 34 PHE H 1 43 PHE H 3.000 . 3.500 2.685 2.604 2.808 . 0 0 "[ . 1 . 2]" 1
644 1 34 PHE H 1 43 PHE HB3 5.000 . 6.000 4.975 4.375 5.161 . 0 0 "[ . 1 . 2]" 1
645 1 34 PHE H 1 43 PHE QD 5.000 . 6.000 5.044 4.820 5.152 . 0 0 "[ . 1 . 2]" 1
646 1 34 PHE HA 1 43 PHE H 5.000 . 6.000 4.430 4.334 4.586 . 0 0 "[ . 1 . 2]" 1
647 1 34 PHE HB3 1 43 PHE H 5.000 . 6.000 4.143 3.973 4.602 . 0 0 "[ . 1 . 2]" 1
648 1 34 PHE HB3 1 43 PHE HB2 4.000 . 4.750 3.392 3.283 3.588 . 0 0 "[ . 1 . 2]" 1
649 1 34 PHE HB3 1 43 PHE QD 4.000 . 4.750 3.526 3.363 3.887 . 0 0 "[ . 1 . 2]" 1
650 1 34 PHE HB2 1 43 PHE H 5.000 . 6.000 2.843 2.699 3.200 . 0 0 "[ . 1 . 2]" 1
651 1 34 PHE HB2 1 43 PHE HB3 4.000 . 4.750 3.543 3.441 3.617 . 0 0 "[ . 1 . 2]" 1
652 1 34 PHE HB2 1 43 PHE HB2 3.000 . 3.500 1.941 1.891 1.971 . 0 0 "[ . 1 . 2]" 1
653 1 34 PHE HB2 1 43 PHE QD 4.000 . 4.750 3.044 2.851 3.233 . 0 0 "[ . 1 . 2]" 1
654 1 34 PHE QD 1 43 PHE H 5.000 . 6.000 4.182 4.010 4.254 . 0 0 "[ . 1 . 2]" 1
655 1 34 PHE QD 1 43 PHE HA 5.000 . 6.000 4.688 4.607 4.824 . 0 0 "[ . 1 . 2]" 1
656 1 34 PHE QD 1 43 PHE HB3 4.000 . 4.750 3.319 3.238 3.542 . 0 0 "[ . 1 . 2]" 1
657 1 34 PHE QD 1 43 PHE HB2 4.000 . 4.750 2.758 2.646 3.059 . 0 0 "[ . 1 . 2]" 1
658 1 34 PHE QD 1 43 PHE QD 5.000 . 6.000 4.457 4.384 4.656 . 0 0 "[ . 1 . 2]" 1
659 1 34 PHE H 1 44 PRO HA 5.000 . 6.000 3.878 3.602 4.373 . 0 0 "[ . 1 . 2]" 1
660 1 34 PHE QD 1 44 PRO HA 5.000 . 6.000 4.474 4.308 4.592 . 0 0 "[ . 1 . 2]" 1
661 1 34 PHE H 1 45 ALA H 5.000 . 6.000 5.073 4.918 5.426 . 0 0 "[ . 1 . 2]" 1
662 1 34 PHE H 1 45 ALA HA 5.000 . 6.000 5.341 5.065 5.473 . 0 0 "[ . 1 . 2]" 1
663 1 34 PHE H 1 45 ALA MB 5.000 . 6.000 5.643 5.576 5.843 . 0 0 "[ . 1 . 2]" 1
664 1 34 PHE QD 1 45 ALA H 5.000 . 6.000 4.740 4.627 4.806 . 0 0 "[ . 1 . 2]" 1
665 1 34 PHE QD 1 45 ALA HA 3.000 . 3.500 3.515 3.502 3.557 0.057 3 0 "[ . 1 . 2]" 1
666 1 34 PHE QD 1 45 ALA MB 5.000 . 6.000 4.770 4.727 4.829 . 0 0 "[ . 1 . 2]" 1
667 1 34 PHE QE 1 45 ALA HA 3.000 . 3.500 2.121 1.872 2.319 . 0 0 "[ . 1 . 2]" 1
668 1 34 PHE QE 1 45 ALA MB 4.000 . 4.750 3.655 3.460 3.806 . 0 0 "[ . 1 . 2]" 1
669 1 34 PHE QD 1 47 GLU H 5.000 . 6.000 4.653 4.588 4.697 . 0 0 "[ . 1 . 2]" 1
670 1 34 PHE QE 1 47 GLU HA 5.000 . 6.000 6.019 6.006 6.073 0.073 16 0 "[ . 1 . 2]" 1
671 1 34 PHE QD 1 48 LYS H 5.000 . 6.000 4.485 4.383 4.829 . 0 0 "[ . 1 . 2]" 1
672 1 34 PHE QD 1 48 LYS HA 4.000 . 4.750 3.233 3.094 3.683 . 0 0 "[ . 1 . 2]" 1
673 1 34 PHE QD 1 48 LYS QG 5.000 . 6.000 4.006 3.672 4.323 . 0 0 "[ . 1 . 2]" 1
674 1 34 PHE QE 1 48 LYS H 4.000 . 4.750 3.364 3.300 3.634 . 0 0 "[ . 1 . 2]" 1
675 1 34 PHE QE 1 48 LYS HA 3.000 . 3.500 2.679 2.501 3.211 . 0 0 "[ . 1 . 2]" 1
676 1 34 PHE QE 1 48 LYS QB 3.000 . 3.500 2.082 1.971 2.490 . 0 0 "[ . 1 . 2]" 1
677 1 34 PHE QE 1 48 LYS QG 3.000 . 3.500 2.654 2.357 3.067 . 0 0 "[ . 1 . 2]" 1
678 1 34 PHE QE 1 48 LYS QD 4.000 . 4.750 3.576 2.838 4.321 . 0 0 "[ . 1 . 2]" 1
679 1 34 PHE QE 1 48 LYS QE 4.000 . 4.750 3.994 2.746 4.701 . 0 0 "[ . 1 . 2]" 1
680 1 34 PHE QE 1 49 GLN H 5.000 . 6.000 5.319 5.216 5.605 . 0 0 "[ . 1 . 2]" 1
681 1 34 PHE H 1 51 PHE QD 5.000 . 6.000 5.687 5.481 5.789 . 0 0 "[ . 1 . 2]" 1
682 1 34 PHE HA 1 51 PHE HZ 5.000 . 6.000 4.763 4.555 4.954 . 0 0 "[ . 1 . 2]" 1
683 1 34 PHE HA 1 51 PHE QD 5.000 . 6.000 5.086 4.839 5.159 . 0 0 "[ . 1 . 2]" 1
684 1 34 PHE HA 1 51 PHE QE 5.000 . 6.000 4.316 4.255 4.496 . 0 0 "[ . 1 . 2]" 1
685 1 34 PHE HB3 1 51 PHE HZ 4.000 . 4.750 3.074 2.934 3.291 . 0 0 "[ . 1 . 2]" 1
686 1 34 PHE HB3 1 51 PHE QD 4.000 . 4.750 3.268 3.008 3.356 . 0 0 "[ . 1 . 2]" 1
687 1 34 PHE HB3 1 51 PHE QE 4.000 . 4.750 2.795 2.753 2.881 . 0 0 "[ . 1 . 2]" 1
688 1 34 PHE HB2 1 51 PHE HZ 5.000 . 6.000 4.674 4.543 4.914 . 0 0 "[ . 1 . 2]" 1
689 1 34 PHE HB2 1 51 PHE QD 4.000 . 4.750 3.490 3.348 3.563 . 0 0 "[ . 1 . 2]" 1
690 1 34 PHE HB2 1 51 PHE QE 4.000 . 4.750 3.929 3.853 4.059 . 0 0 "[ . 1 . 2]" 1
691 1 34 PHE QD 1 51 PHE H 5.000 . 6.000 5.246 5.092 5.722 . 0 0 "[ . 1 . 2]" 1
692 1 34 PHE QD 1 51 PHE HB3 4.000 . 4.750 3.680 3.515 4.126 . 0 0 "[ . 1 . 2]" 1
693 1 34 PHE QD 1 51 PHE HB2 4.000 . 4.750 3.343 3.133 3.965 . 0 0 "[ . 1 . 2]" 1
694 1 34 PHE QD 1 51 PHE HZ 4.000 . 4.750 3.863 3.702 3.977 . 0 0 "[ . 1 . 2]" 1
695 1 34 PHE QD 1 51 PHE QD 4.000 . 4.750 3.046 2.688 3.151 . 0 0 "[ . 1 . 2]" 1
696 1 34 PHE QD 1 51 PHE QE 4.000 . 4.750 2.401 1.957 2.590 . 0 0 "[ . 1 . 2]" 1
697 1 34 PHE QE 1 51 PHE H 5.000 . 6.000 5.709 5.580 6.007 0.007 3 0 "[ . 1 . 2]" 1
698 1 34 PHE QE 1 51 PHE HB3 5.000 . 6.000 4.233 4.061 4.608 . 0 0 "[ . 1 . 2]" 1
699 1 34 PHE QE 1 51 PHE HB2 5.000 . 6.000 4.746 4.585 5.174 . 0 0 "[ . 1 . 2]" 1
700 1 34 PHE QE 1 51 PHE QD 4.000 . 4.750 3.458 3.327 3.523 . 0 0 "[ . 1 . 2]" 1
701 1 34 PHE QE 1 51 PHE QE 3.000 . 3.500 3.503 3.363 3.530 0.030 16 0 "[ . 1 . 2]" 1
702 1 34 PHE QD 1 52 GLU H 5.000 . 6.000 5.922 5.810 5.997 . 0 0 "[ . 1 . 2]" 1
703 1 34 PHE QE 1 52 GLU H 5.000 . 6.000 5.989 5.883 6.033 0.033 3 0 "[ . 1 . 2]" 1
704 1 34 PHE QD 1 55 VAL MG2 5.000 . 6.000 5.217 4.921 5.332 . 0 0 "[ . 1 . 2]" 1
705 1 35 ASN HD21 1 40 ASP HA 5.000 . 6.000 3.823 3.184 4.250 . 0 0 "[ . 1 . 2]" 1
706 1 35 ASN HD22 1 40 ASP HA 5.000 . 6.000 3.175 2.785 3.639 . 0 0 "[ . 1 . 2]" 1
707 1 35 ASN HD22 1 40 ASP QB 5.000 . 6.000 4.535 4.079 4.970 . 0 0 "[ . 1 . 2]" 1
708 1 35 ASN QB 1 40 ASP HA 5.000 . 6.000 5.464 5.182 5.671 . 0 0 "[ . 1 . 2]" 1
709 1 35 ASN HA 1 41 LYS QB 5.000 . 6.000 5.036 4.903 5.094 . 0 0 "[ . 1 . 2]" 1
710 1 35 ASN H 1 42 ILE HA 5.000 . 6.000 4.705 4.538 4.901 . 0 0 "[ . 1 . 2]" 1
711 1 35 ASN H 1 42 ILE MG 5.000 . 6.000 4.827 4.572 5.040 . 0 0 "[ . 1 . 2]" 1
712 1 35 ASN HA 1 42 ILE H 5.000 . 6.000 4.740 4.577 4.937 . 0 0 "[ . 1 . 2]" 1
713 1 35 ASN HA 1 42 ILE HA 4.000 . 4.750 2.372 2.161 2.583 . 0 0 "[ . 1 . 2]" 1
714 1 35 ASN HA 1 42 ILE HB 5.000 . 6.000 5.214 4.959 5.487 . 0 0 "[ . 1 . 2]" 1
715 1 35 ASN HA 1 42 ILE MG 5.000 . 6.000 3.586 3.397 3.815 . 0 0 "[ . 1 . 2]" 1
716 1 35 ASN HA 1 42 ILE MD 5.000 . 6.000 4.931 4.591 5.189 . 0 0 "[ . 1 . 2]" 1
717 1 35 ASN HA 1 42 ILE QG 5.000 . 6.000 3.368 3.080 3.566 . 0 0 "[ . 1 . 2]" 1
718 1 35 ASN HD21 1 42 ILE HA 5.000 . 6.000 3.211 2.694 3.872 . 0 0 "[ . 1 . 2]" 1
719 1 35 ASN HD21 1 42 ILE HB 5.000 . 6.000 5.274 4.525 6.001 0.001 3 0 "[ . 1 . 2]" 1
720 1 35 ASN HD21 1 42 ILE MG 5.000 . 6.000 4.173 3.559 4.858 . 0 0 "[ . 1 . 2]" 1
721 1 35 ASN HD21 1 42 ILE MD 5.000 . 6.000 4.150 3.403 4.935 . 0 0 "[ . 1 . 2]" 1
722 1 35 ASN HD21 1 42 ILE QG 5.000 . 6.000 2.717 1.970 3.460 . 0 0 "[ . 1 . 2]" 1
723 1 35 ASN HD22 1 42 ILE HA 5.000 . 6.000 4.309 3.899 4.638 . 0 0 "[ . 1 . 2]" 1
724 1 35 ASN HD22 1 42 ILE MG 5.000 . 6.000 4.836 4.446 5.245 . 0 0 "[ . 1 . 2]" 1
725 1 35 ASN HD22 1 42 ILE QG 5.000 . 6.000 2.902 2.436 3.296 . 0 0 "[ . 1 . 2]" 1
726 1 35 ASN HA 1 43 PHE H 4.000 . 4.750 3.671 3.483 3.878 . 0 0 "[ . 1 . 2]" 1
727 1 35 ASN HA 1 43 PHE QD 5.000 . 6.000 4.162 4.063 4.264 . 0 0 "[ . 1 . 2]" 1
728 1 35 ASN HA 1 43 PHE QE 5.000 . 6.000 5.124 4.960 5.436 . 0 0 "[ . 1 . 2]" 1
729 1 35 ASN H 1 51 PHE HZ 4.000 . 4.750 3.761 3.643 3.828 . 0 0 "[ . 1 . 2]" 1
730 1 35 ASN H 1 51 PHE QD 5.000 . 6.000 5.291 4.889 5.421 . 0 0 "[ . 1 . 2]" 1
731 1 35 ASN H 1 51 PHE QE 5.000 . 6.000 4.090 3.855 4.173 . 0 0 "[ . 1 . 2]" 1
732 1 35 ASN HA 1 51 PHE HZ 5.000 . 6.000 5.639 5.560 5.877 . 0 0 "[ . 1 . 2]" 1
733 1 35 ASN HA 1 51 PHE QD 5.000 . 6.000 5.763 5.290 5.973 . 0 0 "[ . 1 . 2]" 1
734 1 35 ASN HA 1 51 PHE QE 5.000 . 6.000 4.911 4.643 5.064 . 0 0 "[ . 1 . 2]" 1
735 1 36 CYS H 1 41 LYS H 4.000 . 4.750 2.940 2.724 3.068 . 0 0 "[ . 1 . 2]" 1
736 1 36 CYS H 1 41 LYS QB 5.000 . 6.000 3.807 3.725 3.987 . 0 0 "[ . 1 . 2]" 1
737 1 36 CYS HB3 1 41 LYS H 3.000 . 3.500 2.059 1.986 2.117 . 0 0 "[ . 1 . 2]" 1
738 1 36 CYS HB3 1 41 LYS QB 4.000 . 4.750 2.869 2.705 3.062 . 0 0 "[ . 1 . 2]" 1
739 1 36 CYS HB2 1 41 LYS H 4.000 . 4.750 3.643 3.527 3.730 . 0 0 "[ . 1 . 2]" 1
740 1 36 CYS HB2 1 41 LYS QB 4.000 . 4.750 3.588 3.440 3.801 . 0 0 "[ . 1 . 2]" 1
741 1 36 CYS H 1 42 ILE HA 5.000 . 6.000 3.502 3.353 3.753 . 0 0 "[ . 1 . 2]" 1
742 1 36 CYS H 1 42 ILE MG 5.000 . 6.000 5.114 4.971 5.303 . 0 0 "[ . 1 . 2]" 1
743 1 36 CYS H 1 42 ILE MD 5.000 . 6.000 5.738 5.085 6.007 0.007 8 0 "[ . 1 . 2]" 1
744 1 36 CYS HB3 1 42 ILE HA 5.000 . 6.000 5.473 5.353 5.612 . 0 0 "[ . 1 . 2]" 1
745 1 36 CYS H 1 43 PHE QD 5.000 . 6.000 3.800 3.584 4.236 . 0 0 "[ . 1 . 2]" 1
746 1 36 CYS H 1 43 PHE QE 5.000 . 6.000 3.750 3.497 4.475 . 0 0 "[ . 1 . 2]" 1
747 1 36 CYS HA 1 43 PHE QE 5.000 . 6.000 4.631 4.443 5.118 . 0 0 "[ . 1 . 2]" 1
748 1 36 CYS HB3 1 43 PHE QD 5.000 . 6.000 4.730 4.561 4.988 . 0 0 "[ . 1 . 2]" 1
749 1 36 CYS HB3 1 43 PHE QE 4.000 . 4.750 3.237 2.957 3.889 . 0 0 "[ . 1 . 2]" 1
750 1 36 CYS HB2 1 43 PHE QE 3.000 . 3.500 2.293 2.103 2.822 . 0 0 "[ . 1 . 2]" 1
751 1 36 CYS H 1 51 PHE HZ 5.000 . 6.000 5.341 5.136 5.822 . 0 0 "[ . 1 . 2]" 1
752 1 36 CYS H 1 51 PHE QD 5.000 . 6.000 5.078 4.863 5.192 . 0 0 "[ . 1 . 2]" 1
753 1 36 CYS H 1 51 PHE QE 4.000 . 4.750 3.977 3.809 4.246 . 0 0 "[ . 1 . 2]" 1
754 1 36 CYS HA 1 51 PHE HZ 4.000 . 4.750 4.023 3.815 4.558 . 0 0 "[ . 1 . 2]" 1
755 1 36 CYS HA 1 51 PHE QD 5.000 . 6.000 5.148 4.809 5.248 . 0 0 "[ . 1 . 2]" 1
756 1 36 CYS HA 1 51 PHE QE 3.000 . 3.500 3.052 2.783 3.270 . 0 0 "[ . 1 . 2]" 1
757 1 36 CYS HB3 1 51 PHE QE 4.000 . 4.750 4.351 4.238 4.698 . 0 0 "[ . 1 . 2]" 1
758 1 36 CYS HB2 1 51 PHE QE 3.000 . 3.500 2.672 2.552 3.037 . 0 0 "[ . 1 . 2]" 1
759 1 36 CYS H 1 54 HIS HD2 5.000 . 6.000 4.958 4.893 5.192 . 0 0 "[ . 1 . 2]" 1
760 1 36 CYS HA 1 54 HIS HD2 5.000 . 6.000 4.623 4.499 4.663 . 0 0 "[ . 1 . 2]" 1
761 1 36 CYS HB3 1 54 HIS HD2 4.000 . 4.750 3.598 3.483 3.701 . 0 0 "[ . 1 . 2]" 1
762 1 36 CYS HB2 1 54 HIS HD2 3.000 . 3.500 2.476 2.347 2.543 . 0 0 "[ . 1 . 2]" 1
763 1 36 CYS HB2 1 54 HIS HE1 5.000 . 6.000 5.681 5.654 5.732 . 0 0 "[ . 1 . 2]" 1
764 1 36 CYS HA 1 55 VAL HA 5.000 . 6.000 5.687 5.449 5.790 . 0 0 "[ . 1 . 2]" 1
765 1 36 CYS HA 1 55 VAL MG2 5.000 . 6.000 4.163 4.031 4.211 . 0 0 "[ . 1 . 2]" 1
766 1 36 CYS HB2 1 55 VAL MG2 5.000 . 6.000 3.769 3.630 3.854 . 0 0 "[ . 1 . 2]" 1
767 1 36 CYS HA 1 58 HIS HD2 5.000 . 6.000 5.124 5.017 5.212 . 0 0 "[ . 1 . 2]" 1
768 1 36 CYS HB3 1 58 HIS HD2 5.000 . 6.000 5.238 5.158 5.316 . 0 0 "[ . 1 . 2]" 1
769 1 36 CYS HB2 1 58 HIS HD2 4.000 . 4.750 4.608 4.485 4.696 . 0 0 "[ . 1 . 2]" 1
770 1 37 PRO QG 1 51 PHE HZ 5.000 . 6.000 5.733 5.332 5.972 . 0 0 "[ . 1 . 2]" 1
771 1 37 PRO QG 1 51 PHE QE 5.000 . 6.000 5.828 5.455 5.977 . 0 0 "[ . 1 . 2]" 1
772 1 37 PRO QD 1 51 PHE HZ 4.000 . 4.750 4.216 4.032 4.628 . 0 0 "[ . 1 . 2]" 1
773 1 37 PRO QD 1 51 PHE QE 4.000 . 4.750 4.102 3.778 4.207 . 0 0 "[ . 1 . 2]" 1
774 1 37 PRO QD 1 54 HIS HD2 5.000 . 6.000 5.624 5.513 5.717 . 0 0 "[ . 1 . 2]" 1
775 1 37 PRO QG 1 55 VAL MG1 5.000 . 6.000 4.676 4.204 5.110 . 0 0 "[ . 1 . 2]" 1
776 1 37 PRO QD 1 55 VAL MG1 5.000 . 6.000 3.584 3.230 3.774 . 0 0 "[ . 1 . 2]" 1
777 1 37 PRO QD 1 55 VAL MG2 5.000 . 6.000 4.421 4.300 4.532 . 0 0 "[ . 1 . 2]" 1
778 1 38 ILE H 1 54 HIS HD2 5.000 . 6.000 5.872 5.777 5.902 . 0 0 "[ . 1 . 2]" 1
779 1 38 ILE MG 1 54 HIS HD2 5.000 . 6.000 6.023 6.018 6.028 0.028 3 0 "[ . 1 . 2]" 1
780 1 38 ILE MG 1 54 HIS HE1 5.000 . 6.000 6.001 5.955 6.008 0.008 13 0 "[ . 1 . 2]" 1
781 1 38 ILE MD 1 54 HIS HD2 5.000 . 6.000 5.361 5.136 5.561 . 0 0 "[ . 1 . 2]" 1
782 1 38 ILE H 1 55 VAL MG1 5.000 . 6.000 5.016 4.731 5.124 . 0 0 "[ . 1 . 2]" 1
783 1 38 ILE H 1 55 VAL MG2 5.000 . 6.000 6.001 5.946 6.010 0.010 19 0 "[ . 1 . 2]" 1
784 1 38 ILE MD 1 55 VAL HA 5.000 . 6.000 3.764 3.586 3.984 . 0 0 "[ . 1 . 2]" 1
785 1 38 ILE H 1 58 HIS HD2 5.000 . 6.000 4.589 4.431 4.659 . 0 0 "[ . 1 . 2]" 1
786 1 38 ILE HA 1 58 HIS HD2 5.000 . 6.000 5.975 5.818 6.006 0.006 19 0 "[ . 1 . 2]" 1
787 1 38 ILE HB 1 58 HIS HD2 4.000 . 4.750 2.983 2.824 3.018 . 0 0 "[ . 1 . 2]" 1
788 1 38 ILE HB 1 58 HIS HE1 5.000 . 6.000 5.201 5.122 5.257 . 0 0 "[ . 1 . 2]" 1
789 1 38 ILE MG 1 58 HIS H 5.000 . 6.000 5.198 5.062 5.266 . 0 0 "[ . 1 . 2]" 1
790 1 38 ILE MG 1 58 HIS HA 5.000 . 6.000 4.026 3.880 4.123 . 0 0 "[ . 1 . 2]" 1
791 1 38 ILE MG 1 58 HIS HB3 5.000 . 6.000 2.440 2.291 2.530 . 0 0 "[ . 1 . 2]" 1
792 1 38 ILE MG 1 58 HIS HB2 5.000 . 6.000 3.667 3.543 3.731 . 0 0 "[ . 1 . 2]" 1
793 1 38 ILE MG 1 58 HIS HD2 5.000 . 6.000 3.679 3.580 3.760 . 0 0 "[ . 1 . 2]" 1
794 1 38 ILE MG 1 58 HIS HE1 5.000 . 6.000 4.229 4.157 4.259 . 0 0 "[ . 1 . 2]" 1
795 1 38 ILE MD 1 58 HIS H 5.000 . 6.000 4.808 4.376 5.420 . 0 0 "[ . 1 . 2]" 1
796 1 38 ILE MD 1 58 HIS HB3 4.000 . 4.750 2.734 2.041 3.593 . 0 0 "[ . 1 . 2]" 1
797 1 38 ILE MD 1 58 HIS HB2 4.000 . 4.750 2.636 2.095 3.362 . 0 0 "[ . 1 . 2]" 1
798 1 38 ILE MD 1 58 HIS HD2 4.000 . 4.750 2.519 2.214 2.831 . 0 0 "[ . 1 . 2]" 1
799 1 38 ILE MD 1 58 HIS HE1 5.000 . 6.000 5.631 5.403 6.002 0.002 7 0 "[ . 1 . 2]" 1
800 1 38 ILE QG 1 58 HIS HD2 5.000 . 6.000 4.302 4.081 4.433 . 0 0 "[ . 1 . 2]" 1
801 1 38 ILE MD 1 59 SER QB 5.000 . 6.000 5.195 4.529 5.952 . 0 0 "[ . 1 . 2]" 1
802 1 39 CYS H 1 54 HIS HD2 5.000 . 6.000 5.426 5.338 5.493 . 0 0 "[ . 1 . 2]" 1
803 1 39 CYS HB3 1 54 HIS HE1 5.000 . 6.000 3.741 3.650 3.875 . 0 0 "[ . 1 . 2]" 1
804 1 39 CYS H 1 58 HIS HD2 5.000 . 6.000 4.989 4.890 5.049 . 0 0 "[ . 1 . 2]" 1
805 1 39 CYS H 1 58 HIS HE1 5.000 . 6.000 5.960 5.910 5.986 . 0 0 "[ . 1 . 2]" 1
806 1 39 CYS HA 1 58 HIS HE1 5.000 . 6.000 6.030 6.015 6.043 0.043 19 0 "[ . 1 . 2]" 1
807 1 39 CYS HB3 1 58 HIS HE1 4.000 . 4.750 4.769 4.757 4.793 0.043 3 0 "[ . 1 . 2]" 1
808 1 39 CYS HB2 1 58 HIS HE1 4.000 . 4.750 4.539 4.480 4.563 . 0 0 "[ . 1 . 2]" 1
809 1 41 LYS QB 1 54 HIS HD2 5.000 . 6.000 4.017 3.922 4.306 . 0 0 "[ . 1 . 2]" 1
810 1 41 LYS QB 1 54 HIS HE1 4.000 . 4.750 3.897 3.637 4.129 . 0 0 "[ . 1 . 2]" 1
811 1 41 LYS QG 1 54 HIS HE1 4.000 . 4.750 4.344 3.449 4.756 0.006 19 0 "[ . 1 . 2]" 1
812 1 41 LYS QD 1 54 HIS HE1 4.000 . 4.750 3.275 2.260 4.751 0.001 16 0 "[ . 1 . 2]" 1
813 1 41 LYS QE 1 54 HIS HE1 5.000 . 6.000 4.237 2.697 5.625 . 0 0 "[ . 1 . 2]" 1
814 1 43 PHE HB3 1 50 ILE MG 5.000 . 6.000 4.989 4.822 5.407 . 0 0 "[ . 1 . 2]" 1
815 1 43 PHE HZ 1 50 ILE MG 5.000 . 6.000 4.635 4.352 4.824 . 0 0 "[ . 1 . 2]" 1
816 1 43 PHE QD 1 50 ILE HB 4.000 . 4.750 3.781 3.223 4.323 . 0 0 "[ . 1 . 2]" 1
817 1 43 PHE QD 1 50 ILE MG 4.000 . 4.750 3.718 3.450 4.076 . 0 0 "[ . 1 . 2]" 1
818 1 43 PHE QD 1 50 ILE MD 5.000 . 6.000 4.701 4.191 5.900 . 0 0 "[ . 1 . 2]" 1
819 1 43 PHE QD 1 50 ILE QG 5.000 . 6.000 5.416 4.414 5.877 . 0 0 "[ . 1 . 2]" 1
820 1 43 PHE QE 1 50 ILE HB 5.000 . 6.000 4.591 3.954 4.958 . 0 0 "[ . 1 . 2]" 1
821 1 43 PHE QE 1 50 ILE MG 4.000 . 4.750 3.309 3.066 3.532 . 0 0 "[ . 1 . 2]" 1
822 1 43 PHE QE 1 50 ILE MD 5.000 . 6.000 5.465 4.790 6.015 0.015 1 0 "[ . 1 . 2]" 1
823 1 43 PHE QE 1 50 ILE QG 5.000 . 6.000 5.853 5.093 6.008 0.008 15 0 "[ . 1 . 2]" 1
824 1 43 PHE H 1 51 PHE QD 5.000 . 6.000 5.174 4.970 5.411 . 0 0 "[ . 1 . 2]" 1
825 1 43 PHE H 1 51 PHE QE 5.000 . 6.000 5.661 5.472 6.011 0.011 3 0 "[ . 1 . 2]" 1
826 1 43 PHE HA 1 51 PHE QD 5.000 . 6.000 5.625 5.520 5.800 . 0 0 "[ . 1 . 2]" 1
827 1 43 PHE HB3 1 51 PHE HB2 4.000 . 4.750 2.186 2.100 2.479 . 0 0 "[ . 1 . 2]" 1
828 1 43 PHE HB3 1 51 PHE QD 4.000 . 4.750 4.084 3.963 4.330 . 0 0 "[ . 1 . 2]" 1
829 1 43 PHE HB2 1 51 PHE HB2 4.000 . 4.750 2.239 2.099 2.506 . 0 0 "[ . 1 . 2]" 1
830 1 43 PHE HB2 1 51 PHE QD 4.000 . 4.750 3.363 3.244 3.592 . 0 0 "[ . 1 . 2]" 1
831 1 43 PHE HB2 1 51 PHE QE 5.000 . 6.000 4.575 4.422 4.880 . 0 0 "[ . 1 . 2]" 1
832 1 43 PHE HZ 1 51 PHE HA 5.000 . 6.000 4.422 4.068 4.568 . 0 0 "[ . 1 . 2]" 1
833 1 43 PHE HZ 1 51 PHE QD 5.000 . 6.000 4.375 4.278 4.584 . 0 0 "[ . 1 . 2]" 1
834 1 43 PHE QD 1 51 PHE H 5.000 . 6.000 4.527 4.318 4.767 . 0 0 "[ . 1 . 2]" 1
835 1 43 PHE QD 1 51 PHE HA 4.000 . 4.750 3.461 3.226 3.559 . 0 0 "[ . 1 . 2]" 1
836 1 43 PHE QD 1 51 PHE HB3 5.000 . 6.000 4.465 4.221 4.578 . 0 0 "[ . 1 . 2]" 1
837 1 43 PHE QD 1 51 PHE HB2 4.000 . 4.750 3.123 2.769 3.255 . 0 0 "[ . 1 . 2]" 1
838 1 43 PHE QD 1 51 PHE QD 3.000 . 3.500 2.216 1.991 2.317 . 0 0 "[ . 1 . 2]" 1
839 1 43 PHE QD 1 51 PHE QE 4.000 . 4.750 3.158 3.023 3.497 . 0 0 "[ . 1 . 2]" 1
840 1 43 PHE QE 1 51 PHE HA 4.000 . 4.750 3.749 3.372 3.874 . 0 0 "[ . 1 . 2]" 1
841 1 43 PHE QE 1 51 PHE QD 3.000 . 3.500 2.761 2.505 2.915 . 0 0 "[ . 1 . 2]" 1
842 1 43 PHE HZ 1 54 HIS H 5.000 . 6.000 5.779 5.435 5.894 . 0 0 "[ . 1 . 2]" 1
843 1 43 PHE HZ 1 54 HIS HA 5.000 . 6.000 5.162 5.033 5.226 . 0 0 "[ . 1 . 2]" 1
844 1 43 PHE HZ 1 54 HIS HB3 4.000 . 4.750 3.704 3.571 3.757 . 0 0 "[ . 1 . 2]" 1
845 1 43 PHE HZ 1 54 HIS HB2 4.000 . 4.750 3.409 3.034 3.549 . 0 0 "[ . 1 . 2]" 1
846 1 43 PHE HZ 1 54 HIS HD2 5.000 . 6.000 3.251 3.092 3.681 . 0 0 "[ . 1 . 2]" 1
847 1 43 PHE HZ 1 54 HIS HE1 5.000 . 6.000 3.436 3.286 3.980 . 0 0 "[ . 1 . 2]" 1
848 1 43 PHE QD 1 54 HIS HB3 5.000 . 6.000 4.392 4.297 4.509 . 0 0 "[ . 1 . 2]" 1
849 1 43 PHE QD 1 54 HIS HD2 5.000 . 6.000 4.069 4.008 4.157 . 0 0 "[ . 1 . 2]" 1
850 1 43 PHE QE 1 54 HIS H 5.000 . 6.000 5.433 5.179 5.529 . 0 0 "[ . 1 . 2]" 1
851 1 43 PHE QE 1 54 HIS HB3 5.000 . 6.000 3.464 3.081 3.590 . 0 0 "[ . 1 . 2]" 1
852 1 43 PHE QE 1 54 HIS HD2 4.000 . 4.750 2.114 2.057 2.192 . 0 0 "[ . 1 . 2]" 1
853 1 43 PHE QE 1 54 HIS HE1 5.000 . 6.000 4.495 4.426 4.694 . 0 0 "[ . 1 . 2]" 1
854 1 43 PHE HZ 1 55 VAL H 5.000 . 6.000 6.009 6.003 6.015 0.015 13 0 "[ . 1 . 2]" 1
855 1 43 PHE QD 1 55 VAL MG1 5.000 . 6.000 6.038 6.028 6.053 0.053 1 0 "[ . 1 . 2]" 1
856 1 43 PHE QD 1 55 VAL MG2 5.000 . 6.000 4.238 4.175 4.335 . 0 0 "[ . 1 . 2]" 1
857 1 43 PHE QE 1 55 VAL MG2 5.000 . 6.000 3.992 3.933 4.136 . 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 6
_Distance_constraint_stats_list.Viol_count 98
_Distance_constraint_stats_list.Viol_total 39.857
_Distance_constraint_stats_list.Viol_max 0.064
_Distance_constraint_stats_list.Viol_rms 0.0197
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0166
_Distance_constraint_stats_list.Viol_average_violations_only 0.0203
_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 36 CYS 1.525 0.064 19 0 "[ . 1 . 2]"
1 39 CYS 1.490 0.064 19 0 "[ . 1 . 2]"
1 54 HIS 0.669 0.027 3 0 "[ . 1 . 2]"
1 58 HIS 0.302 0.023 3 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 36 CYS SG 1 39 CYS SG 3.750 3.550 3.950 4.008 4.003 4.014 0.064 19 0 "[ . 1 . 2]" 2
2 1 36 CYS SG 1 54 HIS NE2 3.450 3.250 3.650 3.668 3.660 3.677 0.027 3 0 "[ . 1 . 2]" 2
3 1 36 CYS SG 1 58 HIS NE2 3.450 3.250 3.650 3.360 3.248 3.408 0.002 8 0 "[ . 1 . 2]" 2
4 1 39 CYS SG 1 54 HIS NE2 3.450 3.250 3.650 3.658 3.653 3.672 0.022 3 0 "[ . 1 . 2]" 2
5 1 39 CYS SG 1 58 HIS NE2 3.450 3.250 3.650 3.243 3.237 3.284 0.013 4 0 "[ . 1 . 2]" 2
6 1 54 HIS NE2 1 58 HIS NE2 3.150 2.950 3.350 2.944 2.927 2.954 0.023 3 0 "[ . 1 . 2]" 2
stop_
save_
save_distance_constraint_statistics_3
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 3
_Distance_constraint_stats_list.Constraint_count 14
_Distance_constraint_stats_list.Viol_count 94
_Distance_constraint_stats_list.Viol_total 37.237
_Distance_constraint_stats_list.Viol_max 0.070
_Distance_constraint_stats_list.Viol_rms 0.0155
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0066
_Distance_constraint_stats_list.Viol_average_violations_only 0.0198
_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 34 PHE 0.013 0.013 15 0 "[ . 1 . 2]"
1 43 PHE 0.013 0.013 15 0 "[ . 1 . 2]"
1 48 LYS 0.128 0.013 20 0 "[ . 1 . 2]"
1 49 GLN 1.249 0.070 20 0 "[ . 1 . 2]"
1 50 ILE 0.051 0.016 14 0 "[ . 1 . 2]"
1 51 PHE 0.051 0.009 3 0 "[ . 1 . 2]"
1 52 GLU 0.142 0.013 15 0 "[ . 1 . 2]"
1 53 ASP 1.606 0.070 20 0 "[ . 1 . 2]"
1 54 HIS 0.051 0.016 14 0 "[ . 1 . 2]"
1 55 VAL 0.051 0.009 3 0 "[ . 1 . 2]"
1 56 PHE 0.013 0.013 15 0 "[ . 1 . 2]"
1 57 CYS 0.357 0.026 16 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 34 PHE O 1 43 PHE H 1.950 . 2.100 1.924 1.787 2.078 0.013 15 0 "[ . 1 . 2]" 3
2 1 34 PHE O 1 43 PHE N 2.900 2.700 3.100 2.857 2.713 2.990 . 0 0 "[ . 1 . 2]" 3
3 1 48 LYS O 1 52 GLU H 1.950 . 2.100 1.815 1.787 1.967 0.013 20 0 "[ . 1 . 2]" 3
4 1 48 LYS O 1 52 GLU N 2.900 2.700 3.100 2.746 2.713 2.916 . 0 0 "[ . 1 . 2]" 3
5 1 49 GLN O 1 53 ASP H 1.950 . 2.100 2.159 2.140 2.170 0.070 20 0 "[ . 1 . 2]" 3
6 1 49 GLN O 1 53 ASP N 2.900 2.700 3.100 3.101 3.076 3.112 0.012 20 0 "[ . 1 . 2]" 3
7 1 50 ILE O 1 54 HIS H 1.950 . 2.100 1.877 1.839 1.971 . 0 0 "[ . 1 . 2]" 3
8 1 50 ILE O 1 54 HIS N 2.900 2.700 3.100 2.723 2.684 2.823 0.016 14 0 "[ . 1 . 2]" 3
9 1 51 PHE O 1 55 VAL H 1.950 . 2.100 1.801 1.791 1.829 0.009 3 0 "[ . 1 . 2]" 3
10 1 51 PHE O 1 55 VAL N 2.900 2.700 3.100 2.761 2.745 2.792 . 0 0 "[ . 1 . 2]" 3
11 1 52 GLU O 1 56 PHE H 1.950 . 2.100 2.074 2.038 2.113 0.013 15 0 "[ . 1 . 2]" 3
12 1 52 GLU O 1 56 PHE N 2.900 2.700 3.100 2.929 2.891 2.968 . 0 0 "[ . 1 . 2]" 3
13 1 53 ASP O 1 57 CYS H 1.950 . 2.100 2.118 2.106 2.126 0.026 16 0 "[ . 1 . 2]" 3
14 1 53 ASP O 1 57 CYS N 2.900 2.700 3.100 3.029 3.014 3.040 . 0 0 "[ . 1 . 2]" 3
stop_
save_
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