NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
411734 |
2axk   |
6924 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2axk
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 499
_Distance_constraint_stats_list.Viol_count 351
_Distance_constraint_stats_list.Viol_total 396.332
_Distance_constraint_stats_list.Viol_max 1.391
_Distance_constraint_stats_list.Viol_rms 0.0499
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0079
_Distance_constraint_stats_list.Viol_average_violations_only 0.1129
_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 PCA 1.894 1.391 7 1 "[ . + 1]"
1 2 ILE 5.584 0.713 1 1 "[+ . 1]"
1 3 ASP 0.519 0.186 9 0 "[ . 1]"
1 4 THR 0.823 0.107 9 0 "[ . 1]"
1 5 ASN 1.627 0.248 5 0 "[ . 1]"
1 6 VAL 3.877 0.577 2 1 "[ + . 1]"
1 7 LYS 3.855 0.577 2 1 "[ + . 1]"
1 8 CYS 0.144 0.078 4 0 "[ . 1]"
1 9 SER 0.015 0.015 9 0 "[ . 1]"
1 10 GLY 0.293 0.167 4 0 "[ . 1]"
1 11 SER 0.536 0.167 4 0 "[ . 1]"
1 12 SER 1.639 0.885 9 1 "[ . +1]"
1 13 LYS 2.065 0.577 2 3 "[ + . - *]"
1 14 CYS 3.685 0.841 9 1 "[ . +1]"
1 15 VAL 5.121 0.950 9 1 "[ . +1]"
1 16 LYS 1.094 0.577 2 1 "[ + . 1]"
1 17 ILE 6.979 0.823 9 2 "[ - . +1]"
1 18 CYS 4.670 0.404 8 0 "[ . 1]"
1 19 ILE 2.909 0.378 9 0 "[ . 1]"
1 20 ASP 0.006 0.006 9 0 "[ . 1]"
1 21 ARG 3.040 0.823 9 1 "[ . +1]"
1 22 TYR 3.953 0.713 1 1 "[+ . 1]"
1 23 ASN 1.465 0.195 2 0 "[ . 1]"
1 24 THR 3.943 0.395 4 0 "[ . 1]"
1 25 ARG 2.825 0.405 8 0 "[ . 1]"
1 26 GLY 0.098 0.080 2 0 "[ . 1]"
1 27 ALA 1.028 0.117 7 0 "[ . 1]"
1 28 LYS 1.771 0.571 10 1 "[ . +]"
1 29 CYS 0.661 0.571 10 1 "[ . +]"
1 30 ILE 4.341 0.497 3 0 "[ . 1]"
1 31 ASN 1.026 0.305 1 0 "[ . 1]"
1 32 GLY 0.464 0.088 10 0 "[ . 1]"
1 33 ARG 2.348 0.327 6 0 "[ . 1]"
1 34 CYS 2.610 0.404 8 0 "[ . 1]"
1 35 THR 0.464 0.056 1 0 "[ . 1]"
1 36 CYS 5.297 0.405 8 0 "[ . 1]"
1 37 TYR 3.244 1.391 7 1 "[ . + 1]"
1 38 PRO 2.249 0.405 8 0 "[ . 1]"
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 27 ALA HA 1 28 LYS H 2.000 . 2.500 2.212 2.121 2.415 . 0 0 "[ . 1]" 1
2 1 8 CYS HA 1 9 SER H 2.200 . 2.800 2.215 2.122 2.334 . 0 0 "[ . 1]" 1
3 1 2 ILE HA 1 3 ASP H 2.100 . 2.600 2.206 2.149 2.295 . 0 0 "[ . 1]" 1
4 1 35 THR HA 1 36 CYS H 2.200 . 2.800 2.182 2.130 2.264 . 0 0 "[ . 1]" 1
5 1 29 CYS HA 1 30 ILE H 2.100 . 2.600 2.183 2.152 2.233 . 0 0 "[ . 1]" 1
6 1 12 SER H 1 12 SER QB 2.300 . 3.000 2.395 2.228 2.607 . 0 0 "[ . 1]" 1
7 1 6 VAL HA 1 7 LYS H 2.100 . 2.700 2.150 2.089 2.177 . 0 0 "[ . 1]" 1
8 1 7 LYS HA 1 8 CYS H 2.000 . 2.500 2.209 2.120 2.313 . 0 0 "[ . 1]" 1
9 1 24 THR HA 1 25 ARG H 2.100 . 2.600 2.309 2.086 2.471 . 0 0 "[ . 1]" 1
10 1 3 ASP HA 1 4 THR H 2.200 . 2.800 2.135 2.102 2.156 . 0 0 "[ . 1]" 1
11 1 12 SER HA 1 12 SER QB 1.900 . 2.300 2.316 2.180 2.382 0.082 4 0 "[ . 1]" 1
12 1 16 LYS QD 1 16 LYS QE 2.200 . 2.800 2.059 2.002 2.093 . 0 0 "[ . 1]" 1
13 1 16 LYS QD 1 16 LYS HG2 2.100 . 2.700 2.278 2.164 2.376 . 0 0 "[ . 1]" 1
14 1 15 VAL HA 1 27 ALA MB 2.100 . 2.600 1.865 1.566 2.129 0.034 6 0 "[ . 1]" 1
15 1 4 THR HB 1 4 THR MG 2.100 . 2.600 2.137 2.134 2.140 . 0 0 "[ . 1]" 1
16 1 15 VAL HB 1 15 VAL MG1 2.100 . 2.700 2.114 2.103 2.125 . 0 0 "[ . 1]" 1
17 1 24 THR HB 1 24 THR HG1 2.100 . 2.700 1.949 1.892 2.030 . 0 0 "[ . 1]" 1
18 1 15 VAL HB 1 15 VAL MG2 2.100 . 2.700 2.127 2.124 2.132 . 0 0 "[ . 1]" 1
19 1 15 VAL MG1 1 15 VAL MG2 2.000 . 2.500 2.091 2.083 2.105 . 0 0 "[ . 1]" 1
20 1 17 ILE MD 1 19 ILE HB 2.500 . 6.000 5.066 4.786 5.407 . 0 0 "[ . 1]" 1
21 1 30 ILE HG12 1 30 ILE MG 2.100 . 2.600 2.304 2.259 2.339 . 0 0 "[ . 1]" 1
22 1 30 ILE HG13 1 30 ILE MG 1.900 . 2.300 2.464 2.398 2.516 0.216 4 0 "[ . 1]" 1
23 1 30 ILE HB 1 30 ILE MG 1.900 . 2.400 2.121 2.118 2.125 . 0 0 "[ . 1]" 1
24 1 19 ILE HB 1 19 ILE MD 1.900 . 2.400 2.417 2.397 2.429 0.029 4 0 "[ . 1]" 1
25 1 15 VAL MG2 1 19 ILE MD 2.100 . 6.000 3.396 2.640 5.225 . 0 0 "[ . 1]" 1
26 1 34 CYS HA 1 35 THR H 2.200 . 2.800 2.129 2.092 2.188 . 0 0 "[ . 1]" 1
27 1 30 ILE MG 1 31 ASN H 2.400 . 3.100 1.757 1.594 1.977 0.106 6 0 "[ . 1]" 1
28 1 31 ASN H 1 34 CYS HA 3.700 . 6.000 5.461 4.552 6.055 0.055 5 0 "[ . 1]" 1
29 1 28 LYS H 1 35 THR H 2.800 . 3.800 3.058 2.785 3.381 . 0 0 "[ . 1]" 1
30 1 28 LYS H 1 37 TYR QE 2.600 . 3.400 3.014 2.540 3.423 0.023 9 0 "[ . 1]" 1
31 1 28 LYS H 1 28 LYS HA 2.600 . 3.500 2.931 2.913 2.949 . 0 0 "[ . 1]" 1
32 1 28 LYS H 1 28 LYS QB 2.800 . 3.800 2.612 2.498 2.712 . 0 0 "[ . 1]" 1
33 1 27 ALA MB 1 28 LYS H 2.700 . 3.600 2.831 2.515 3.001 . 0 0 "[ . 1]" 1
34 1 28 LYS H 1 35 THR HB 3.200 . 4.500 3.906 3.414 4.255 . 0 0 "[ . 1]" 1
35 1 9 SER H 1 9 SER HA 2.900 . 4.000 2.917 2.871 2.949 . 0 0 "[ . 1]" 1
36 1 9 SER H 1 9 SER HB2 3.100 . 4.300 3.116 2.554 3.638 . 0 0 "[ . 1]" 1
37 1 9 SER H 1 9 SER HB3 3.100 . 4.300 3.096 2.391 3.769 . 0 0 "[ . 1]" 1
38 1 8 CYS HB2 1 9 SER H 2.900 . 3.900 2.998 2.611 3.697 . 0 0 "[ . 1]" 1
39 1 8 CYS HB3 1 9 SER H 3.800 . 5.600 4.008 3.716 4.390 . 0 0 "[ . 1]" 1
40 1 3 ASP H 1 3 ASP HB3 2.900 . 3.900 2.860 2.489 3.677 . 0 0 "[ . 1]" 1
41 1 2 ILE MG 1 3 ASP H 3.000 . 4.100 3.276 2.764 3.617 . 0 0 "[ . 1]" 1
42 1 3 ASP H 1 3 ASP HA 2.900 . 3.900 2.930 2.907 2.940 . 0 0 "[ . 1]" 1
43 1 33 ARG HA 1 34 CYS H 2.500 . 3.300 2.426 2.290 2.571 . 0 0 "[ . 1]" 1
44 1 28 LYS QB 1 29 CYS H 3.100 . 4.300 3.582 3.402 3.722 . 0 0 "[ . 1]" 1
45 1 28 LYS HA 1 29 CYS H 2.200 . 2.800 2.213 2.169 2.259 . 0 0 "[ . 1]" 1
46 1 11 SER HA 1 29 CYS H 2.900 . 4.000 3.008 2.566 3.596 . 0 0 "[ . 1]" 1
47 1 29 CYS H 1 29 CYS QB 2.600 . 3.400 2.268 2.222 2.339 . 0 0 "[ . 1]" 1
48 1 29 CYS H 1 29 CYS HA 2.900 . 4.000 2.892 2.875 2.927 . 0 0 "[ . 1]" 1
49 1 36 CYS H 1 36 CYS QB 3.200 . 3.900 2.514 2.273 2.606 . 0 0 "[ . 1]" 1
50 1 2 ILE HB 1 36 CYS H 3.000 . 4.100 2.981 2.386 3.765 . 0 0 "[ . 1]" 1
51 1 36 CYS H 1 36 CYS HA 2.800 . 3.800 2.932 2.925 2.942 . 0 0 "[ . 1]" 1
52 1 30 ILE H 1 30 ILE HA 2.900 . 4.000 2.938 2.926 2.948 . 0 0 "[ . 1]" 1
53 1 30 ILE H 1 30 ILE HB 2.700 . 3.600 3.132 2.940 3.297 . 0 0 "[ . 1]" 1
54 1 30 ILE H 1 34 CYS HA 3.600 . 5.200 3.734 3.092 4.382 . 0 0 "[ . 1]" 1
55 1 11 SER H 1 12 SER H 2.700 . 3.600 2.671 1.692 3.547 0.108 3 0 "[ . 1]" 1
56 1 12 SER H 1 12 SER HA 2.500 . 3.300 2.813 2.774 2.875 . 0 0 "[ . 1]" 1
57 1 19 ILE H 1 20 ASP H 2.600 . 3.400 2.491 2.276 2.726 . 0 0 "[ . 1]" 1
58 1 19 ILE H 1 19 ILE HA 2.700 . 3.600 2.847 2.790 2.892 . 0 0 "[ . 1]" 1
59 1 19 ILE H 1 19 ILE HB 2.200 . 2.800 2.549 2.310 2.608 . 0 0 "[ . 1]" 1
60 1 17 ILE H 1 18 CYS H 2.300 . 3.000 2.403 2.311 2.534 . 0 0 "[ . 1]" 1
61 1 14 CYS HA 1 18 CYS H 3.200 . 4.500 3.416 3.123 3.866 . 0 0 "[ . 1]" 1
62 1 15 VAL HA 1 18 CYS H 3.100 . 4.300 4.056 3.662 4.329 0.029 5 0 "[ . 1]" 1
63 1 18 CYS H 1 18 CYS QB 2.600 . 3.100 2.215 2.048 2.276 . 0 0 "[ . 1]" 1
64 1 17 ILE HB 1 18 CYS H 2.800 . 3.800 3.981 3.949 4.006 0.206 9 0 "[ . 1]" 1
65 1 17 ILE HG12 1 18 CYS H 3.900 . 5.800 5.231 5.064 5.361 . 0 0 "[ . 1]" 1
66 1 17 ILE MG 1 18 CYS H 2.600 . 3.400 2.355 2.239 2.475 . 0 0 "[ . 1]" 1
67 1 37 TYR H 1 37 TYR HA 3.000 . 4.100 2.945 2.937 2.950 . 0 0 "[ . 1]" 1
68 1 37 TYR H 1 37 TYR HB2 3.300 . 4.700 2.632 2.542 2.729 . 0 0 "[ . 1]" 1
69 1 37 TYR H 1 37 TYR QD 2.400 . 3.100 2.601 2.339 2.954 . 0 0 "[ . 1]" 1
70 1 36 CYS HA 1 37 TYR H 2.200 . 2.800 2.146 2.106 2.211 . 0 0 "[ . 1]" 1
71 1 36 CYS QB 1 37 TYR H 3.200 . 4.500 3.161 2.979 3.663 . 0 0 "[ . 1]" 1
72 1 3 ASP HA 1 5 ASN H 3.400 . 4.800 3.448 3.274 3.661 . 0 0 "[ . 1]" 1
73 1 2 ILE H 1 36 CYS H 3.100 . 4.300 3.486 2.992 3.851 . 0 0 "[ . 1]" 1
74 1 2 ILE H 1 2 ILE HB 2.600 . 3.400 2.428 2.220 2.618 . 0 0 "[ . 1]" 1
75 1 20 ASP HB2 1 21 ARG H 3.100 . 4.300 3.864 3.296 4.111 . 0 0 "[ . 1]" 1
76 1 21 ARG H 1 21 ARG HA 2.900 . 3.900 2.861 2.817 2.924 . 0 0 "[ . 1]" 1
77 1 17 ILE HG13 1 21 ARG H 3.300 . 4.600 3.980 3.482 4.476 . 0 0 "[ . 1]" 1
78 1 21 ARG H 1 21 ARG HB2 2.600 . 3.400 2.441 2.196 2.622 . 0 0 "[ . 1]" 1
79 1 7 LYS H 1 7 LYS HA 2.700 . 3.600 2.780 2.728 2.822 . 0 0 "[ . 1]" 1
80 1 7 LYS H 1 7 LYS HB2 3.000 . 4.100 2.752 2.316 3.605 . 0 0 "[ . 1]" 1
81 1 6 VAL QG 1 7 LYS H 2.800 . 3.800 2.936 2.686 3.157 . 0 0 "[ . 1]" 1
82 1 7 LYS H 1 7 LYS HG2 3.100 . 4.300 3.163 2.097 3.822 . 0 0 "[ . 1]" 1
83 1 26 GLY H 1 26 GLY HA2 2.700 . 3.600 2.932 2.817 2.959 . 0 0 "[ . 1]" 1
84 1 26 GLY H 1 26 GLY HA3 2.400 . 3.100 2.525 2.367 2.774 . 0 0 "[ . 1]" 1
85 1 31 ASN HA 1 32 GLY H 2.500 . 3.300 2.860 2.477 3.031 . 0 0 "[ . 1]" 1
86 1 32 GLY H 1 32 GLY HA3 2.400 . 3.100 2.911 2.872 2.945 . 0 0 "[ . 1]" 1
87 1 32 GLY H 1 32 GLY HA2 2.900 . 3.900 2.347 2.300 2.410 . 0 0 "[ . 1]" 1
88 1 31 ASN H 1 32 GLY H 2.700 . 3.600 2.777 2.335 3.138 . 0 0 "[ . 1]" 1
89 1 20 ASP H 1 21 ARG H 2.700 . 3.600 2.336 2.203 2.498 . 0 0 "[ . 1]" 1
90 1 20 ASP H 1 20 ASP HA 2.700 . 3.600 2.889 2.848 2.913 . 0 0 "[ . 1]" 1
91 1 17 ILE HA 1 20 ASP H 2.900 . 3.900 3.069 2.978 3.205 . 0 0 "[ . 1]" 1
92 1 20 ASP H 1 20 ASP HB2 2.400 . 3.100 2.639 2.316 2.872 . 0 0 "[ . 1]" 1
93 1 19 ILE HB 1 20 ASP H 2.500 . 3.300 2.806 2.585 3.022 . 0 0 "[ . 1]" 1
94 1 17 ILE MD 1 20 ASP H 2.900 . 3.900 3.165 3.091 3.260 . 0 0 "[ . 1]" 1
95 1 8 CYS H 1 33 ARG HA 2.900 . 3.900 2.391 2.100 2.950 . 0 0 "[ . 1]" 1
96 1 8 CYS H 1 8 CYS HA 2.600 . 3.500 2.922 2.881 2.952 . 0 0 "[ . 1]" 1
97 1 8 CYS H 1 32 GLY HA2 3.400 . 4.800 4.166 3.767 4.866 0.066 4 0 "[ . 1]" 1
98 1 8 CYS H 1 8 CYS HB3 3.100 . 4.300 2.968 2.593 3.351 . 0 0 "[ . 1]" 1
99 1 7 LYS HB2 1 8 CYS H 3.300 . 4.600 3.828 2.861 4.417 . 0 0 "[ . 1]" 1
100 1 6 VAL H 1 6 VAL HA 2.900 . 3.900 2.935 2.909 2.945 . 0 0 "[ . 1]" 1
101 1 5 ASN H 1 6 VAL H 2.900 . 4.000 2.631 2.366 3.141 . 0 0 "[ . 1]" 1
102 1 25 ARG H 1 26 GLY H 2.400 . 3.100 2.140 1.701 2.460 . 0 0 "[ . 1]" 1
103 1 6 VAL H 1 7 LYS HA 3.300 . 4.700 4.756 4.623 4.841 0.141 6 0 "[ . 1]" 1
104 1 25 ARG H 1 25 ARG HA 2.500 . 3.300 2.931 2.895 2.948 . 0 0 "[ . 1]" 1
105 1 24 THR HB 1 25 ARG H 3.100 . 4.300 3.459 2.508 3.966 . 0 0 "[ . 1]" 1
106 1 6 VAL H 1 6 VAL HB 2.400 . 3.100 2.600 2.453 2.665 . 0 0 "[ . 1]" 1
107 1 6 VAL H 1 33 ARG QB 2.800 . 3.800 2.504 1.794 3.804 0.006 6 0 "[ . 1]" 1
108 1 25 ARG H 1 25 ARG HG2 3.200 . 4.500 3.361 2.741 3.950 . 0 0 "[ . 1]" 1
109 1 6 VAL H 1 6 VAL QG 2.700 . 3.600 2.882 2.742 3.096 . 0 0 "[ . 1]" 1
110 1 25 ARG H 1 25 ARG HB2 3.200 . 4.500 3.629 2.847 3.912 . 0 0 "[ . 1]" 1
111 1 4 THR H 1 35 THR HA 3.000 . 4.100 3.411 2.935 3.902 . 0 0 "[ . 1]" 1
112 1 4 THR H 1 5 ASN H 3.100 . 4.300 2.443 2.268 2.553 . 0 0 "[ . 1]" 1
113 1 4 THR H 1 4 THR MG 2.400 . 3.100 2.526 2.159 2.887 . 0 0 "[ . 1]" 1
114 1 22 TYR H 1 23 ASN H 2.500 . 3.300 3.359 3.058 3.495 0.195 2 0 "[ . 1]" 1
115 1 22 TYR HA 1 23 ASN H 3.500 . 5.000 3.373 3.281 3.486 . 0 0 "[ . 1]" 1
116 1 19 ILE HA 1 23 ASN H 3.000 . 6.000 4.019 3.570 4.474 . 0 0 "[ . 1]" 1
117 1 23 ASN H 1 23 ASN HB2 3.100 . 4.300 3.705 3.285 4.038 . 0 0 "[ . 1]" 1
118 1 23 ASN H 1 23 ASN HB3 2.900 . 4.000 3.229 2.896 3.490 . 0 0 "[ . 1]" 1
119 1 13 LYS H 1 13 LYS HB2 2.400 . 3.100 2.552 2.058 3.637 0.537 8 1 "[ . + 1]" 1
120 1 13 LYS H 1 13 LYS HB3 2.800 . 3.800 2.872 2.501 3.611 . 0 0 "[ . 1]" 1
121 1 12 SER H 1 13 LYS H 2.700 . 3.600 2.677 2.502 2.772 . 0 0 "[ . 1]" 1
122 1 26 GLY HA2 1 27 ALA H 2.200 . 2.800 2.296 2.109 2.641 . 0 0 "[ . 1]" 1
123 1 26 GLY HA3 1 27 ALA H 3.500 . 5.000 3.385 2.918 3.578 . 0 0 "[ . 1]" 1
124 1 27 ALA H 1 27 ALA MB 2.500 . 3.300 2.511 2.339 2.649 . 0 0 "[ . 1]" 1
125 1 27 ALA H 1 27 ALA HA 2.700 . 3.600 2.930 2.917 2.947 . 0 0 "[ . 1]" 1
126 1 32 GLY H 1 33 ARG H 2.700 . 3.600 2.514 2.345 3.001 . 0 0 "[ . 1]" 1
127 1 30 ILE H 1 33 ARG H 2.700 . 3.600 3.403 3.021 3.638 0.038 10 0 "[ . 1]" 1
128 1 33 ARG H 1 33 ARG HA 2.600 . 3.400 2.928 2.905 2.947 . 0 0 "[ . 1]" 1
129 1 33 ARG H 1 33 ARG QB 2.800 . 3.800 2.892 2.298 3.054 . 0 0 "[ . 1]" 1
130 1 15 VAL H 1 16 LYS H 2.700 . 3.600 2.747 2.665 2.867 . 0 0 "[ . 1]" 1
131 1 14 CYS H 1 15 VAL H 2.600 . 3.400 2.550 2.208 2.747 . 0 0 "[ . 1]" 1
132 1 15 VAL H 1 15 VAL HA 2.600 . 3.500 2.787 2.754 2.812 . 0 0 "[ . 1]" 1
133 1 15 VAL H 1 15 VAL HB 2.400 . 3.100 2.614 2.474 2.779 . 0 0 "[ . 1]" 1
134 1 15 VAL H 1 15 VAL MG1 2.200 . 2.800 2.059 1.623 3.750 0.950 9 1 "[ . +1]" 1
135 1 14 CYS QB 1 15 VAL H 3.300 . 4.500 2.706 2.113 3.053 . 0 0 "[ . 1]" 1
136 1 10 GLY H 1 10 GLY HA3 2.900 . 3.900 2.781 2.385 2.947 . 0 0 "[ . 1]" 1
137 1 8 CYS HB2 1 10 GLY H 2.700 . 3.600 2.661 2.165 3.505 . 0 0 "[ . 1]" 1
138 1 8 CYS HB3 1 10 GLY H 4.000 . 6.000 4.246 3.826 5.081 . 0 0 "[ . 1]" 1
139 1 9 SER H 1 10 GLY H 2.400 . 3.100 2.556 1.909 3.115 0.015 9 0 "[ . 1]" 1
140 1 9 SER HA 1 10 GLY H 3.100 . 4.300 3.116 2.761 3.553 . 0 0 "[ . 1]" 1
141 1 24 THR H 1 24 THR HA 2.900 . 3.900 2.933 2.923 2.942 . 0 0 "[ . 1]" 1
142 1 24 THR H 1 24 THR HB 3.100 . 4.300 3.302 2.872 3.837 . 0 0 "[ . 1]" 1
143 1 23 ASN HA 1 24 THR H 2.600 . 3.500 2.940 2.184 3.381 . 0 0 "[ . 1]" 1
144 1 19 ILE HA 1 24 THR H 2.300 . 3.000 2.843 2.212 3.120 0.120 8 0 "[ . 1]" 1
145 1 24 THR H 1 24 THR MG 2.500 . 3.300 2.269 1.907 2.985 . 0 0 "[ . 1]" 1
146 1 23 ASN H 1 24 THR H 2.700 . 3.600 2.133 1.654 3.621 0.146 8 0 "[ . 1]" 1
147 1 16 LYS H 1 16 LYS HA 2.700 . 3.600 2.884 2.817 2.934 . 0 0 "[ . 1]" 1
148 1 16 LYS H 1 16 LYS QB 2.500 . 3.300 2.382 2.185 2.754 . 0 0 "[ . 1]" 1
149 1 21 ARG H 1 22 TYR H 2.600 . 3.400 2.561 2.250 2.862 . 0 0 "[ . 1]" 1
150 1 22 TYR H 1 22 TYR HB3 2.900 . 4.000 3.751 3.706 3.805 . 0 0 "[ . 1]" 1
151 1 22 TYR H 1 22 TYR QD 2.600 . 3.500 2.846 2.597 3.194 . 0 0 "[ . 1]" 1
152 1 21 ARG HB2 1 22 TYR H 2.900 . 3.900 2.495 2.107 2.782 . 0 0 "[ . 1]" 1
153 1 22 TYR H 1 22 TYR HA 3.000 . 4.100 2.937 2.932 2.943 . 0 0 "[ . 1]" 1
154 1 17 ILE H 1 17 ILE HB 2.400 . 3.100 2.590 2.470 2.738 . 0 0 "[ . 1]" 1
155 1 16 LYS QB 1 17 ILE H 2.700 . 3.600 2.781 2.406 3.538 . 0 0 "[ . 1]" 1
156 1 17 ILE H 1 17 ILE HG12 3.400 . 4.900 4.723 4.665 4.775 . 0 0 "[ . 1]" 1
157 1 13 LYS H 1 14 CYS H 2.600 . 3.500 2.670 2.425 2.840 . 0 0 "[ . 1]" 1
158 1 16 LYS H 1 17 ILE H 2.600 . 3.400 2.462 2.218 2.748 . 0 0 "[ . 1]" 1
159 1 14 CYS H 1 14 CYS QB 3.300 . 3.600 2.588 2.117 2.967 . 0 0 "[ . 1]" 1
160 1 13 LYS HB3 1 14 CYS H 2.900 . 4.000 2.881 2.126 4.049 0.049 8 0 "[ . 1]" 1
161 1 17 ILE H 1 17 ILE MD 3.700 . 5.400 4.029 3.938 4.129 . 0 0 "[ . 1]" 1
162 1 22 TYR HA 1 22 TYR QD 2.200 . 2.800 2.786 2.630 2.918 0.118 5 0 "[ . 1]" 1
163 1 22 TYR HB2 1 22 TYR QD 2.100 . 2.600 2.348 2.285 2.395 . 0 0 "[ . 1]" 1
164 1 2 ILE MD 1 22 TYR QD 2.500 . 3.300 2.989 2.171 3.379 0.079 5 0 "[ . 1]" 1
165 1 2 ILE MG 1 22 TYR QD 2.700 . 3.600 2.954 2.690 3.152 . 0 0 "[ . 1]" 1
166 1 33 ARG QD 1 33 ARG HE 3.200 . 4.300 2.385 2.281 2.492 . 0 0 "[ . 1]" 1
167 1 27 ALA H 1 37 TYR QD 3.200 . 6.000 5.015 4.628 5.255 . 0 0 "[ . 1]" 1
168 1 37 TYR HA 1 37 TYR QD 2.500 . 3.300 2.990 2.686 3.114 . 0 0 "[ . 1]" 1
169 1 26 GLY HA3 1 37 TYR QD 3.000 . 6.000 4.657 4.057 5.313 . 0 0 "[ . 1]" 1
170 1 37 TYR HB3 1 37 TYR QD 2.100 . 2.600 2.396 2.339 2.519 . 0 0 "[ . 1]" 1
171 1 37 TYR HB2 1 37 TYR QD 2.200 . 2.800 2.412 2.321 2.472 . 0 0 "[ . 1]" 1
172 1 28 LYS H 1 37 TYR QD 3.000 . 4.100 3.374 2.926 3.692 . 0 0 "[ . 1]" 1
173 1 27 ALA HA 1 37 TYR QD 2.400 . 3.100 3.122 2.882 3.217 0.117 7 0 "[ . 1]" 1
174 1 21 ARG QD 1 22 TYR QE 2.700 . 3.600 3.051 2.717 3.514 . 0 0 "[ . 1]" 1
175 1 4 THR MG 1 22 TYR QE 2.200 . 2.800 2.466 1.698 2.853 0.053 3 0 "[ . 1]" 1
176 1 2 ILE MD 1 22 TYR QE 2.900 . 4.000 3.693 3.307 4.027 0.027 5 0 "[ . 1]" 1
177 1 2 ILE MG 1 22 TYR QE 2.300 . 3.000 2.743 2.412 2.926 . 0 0 "[ . 1]" 1
178 1 1 PCA HG3 1 37 TYR QE 3.000 . 4.100 3.980 2.848 5.491 1.391 7 1 "[ . + 1]" 1
179 1 28 LYS QG 1 37 TYR QE 3.100 . 4.300 4.109 3.452 4.342 0.042 4 0 "[ . 1]" 1
180 1 35 THR HB 1 37 TYR QE 2.500 . 3.300 2.948 2.427 3.337 0.037 2 0 "[ . 1]" 1
181 1 1 PCA HB3 1 37 TYR QE 2.800 . 6.000 4.384 3.835 5.328 . 0 0 "[ . 1]" 1
182 1 28 LYS QB 1 37 TYR QE 2.200 . 2.800 2.194 1.801 2.585 . 0 0 "[ . 1]" 1
183 1 35 THR MG 1 37 TYR QE 2.500 . 3.300 3.014 2.850 3.089 . 0 0 "[ . 1]" 1
184 1 36 CYS HA 1 37 TYR QD 3.000 . 4.100 3.481 3.237 3.842 . 0 0 "[ . 1]" 1
185 1 27 ALA HA 1 36 CYS HA 2.500 . 3.300 1.857 1.719 2.081 . 0 0 "[ . 1]" 1
186 1 35 THR H 1 35 THR HA 2.800 . 3.800 2.941 2.931 2.947 . 0 0 "[ . 1]" 1
187 1 35 THR HA 1 35 THR MG 2.500 . 3.300 2.371 2.320 2.409 . 0 0 "[ . 1]" 1
188 1 35 THR HA 1 35 THR HB 2.800 . 3.800 3.029 3.022 3.030 . 0 0 "[ . 1]" 1
189 1 34 CYS HA 1 34 CYS QB 2.500 . 3.300 2.351 2.164 2.497 . 0 0 "[ . 1]" 1
190 1 24 THR HB 1 38 PRO HA 3.400 . 4.900 3.475 2.481 4.141 . 0 0 "[ . 1]" 1
191 1 31 ASN HA 1 31 ASN HB2 2.900 . 4.000 2.683 2.465 3.033 . 0 0 "[ . 1]" 1
192 1 10 GLY HA3 1 12 SER H 3.700 . 5.400 3.418 3.134 3.748 . 0 0 "[ . 1]" 1
193 1 10 GLY HA3 1 11 SER H 2.500 . 3.300 2.982 2.130 3.467 0.167 4 0 "[ . 1]" 1
194 1 10 GLY HA2 1 11 SER H 2.500 . 3.300 2.522 2.127 3.305 0.005 3 0 "[ . 1]" 1
195 1 10 GLY H 1 10 GLY HA2 2.700 . 3.600 2.675 2.416 2.941 . 0 0 "[ . 1]" 1
196 1 21 ARG HA 1 22 TYR H 3.500 . 5.100 3.562 3.537 3.598 . 0 0 "[ . 1]" 1
197 1 17 ILE HG13 1 21 ARG HA 3.700 . 5.400 5.235 4.935 5.446 0.046 3 0 "[ . 1]" 1
198 1 21 ARG HA 1 21 ARG HG2 2.700 . 3.600 2.599 2.550 2.715 . 0 0 "[ . 1]" 1
199 1 21 ARG HA 1 21 ARG HG3 2.600 . 3.500 3.026 2.586 3.259 . 0 0 "[ . 1]" 1
200 1 12 SER HA 1 15 VAL HB 3.000 . 4.100 3.927 2.841 4.239 0.139 8 0 "[ . 1]" 1
201 1 12 SER HA 1 15 VAL MG1 2.400 . 3.100 2.056 1.708 3.985 0.885 9 1 "[ . +1]" 1
202 1 13 LYS HA 1 13 LYS HB2 2.600 . 3.400 2.638 2.461 3.021 . 0 0 "[ . 1]" 1
203 1 13 LYS HA 1 13 LYS HB3 2.800 . 3.800 2.840 2.406 3.028 . 0 0 "[ . 1]" 1
204 1 32 GLY HA3 1 33 ARG H 3.100 . 4.300 3.177 2.978 3.322 . 0 0 "[ . 1]" 1
205 1 11 SER H 1 11 SER HA 2.500 . 3.300 2.715 2.248 2.910 . 0 0 "[ . 1]" 1
206 1 11 SER HA 1 12 SER H 3.200 . 4.500 3.470 3.402 3.572 . 0 0 "[ . 1]" 1
207 1 11 SER HA 1 29 CYS QB 2.800 . 3.500 2.655 2.339 2.996 . 0 0 "[ . 1]" 1
208 1 11 SER HA 1 28 LYS HA 3.000 . 4.100 3.821 3.411 4.227 0.127 9 0 "[ . 1]" 1
209 1 2 ILE HA 1 2 ILE HG12 3.000 . 4.100 2.692 2.377 3.549 . 0 0 "[ . 1]" 1
210 1 2 ILE HA 1 2 ILE MD 3.700 . 5.400 3.326 1.985 3.838 0.015 7 0 "[ . 1]" 1
211 1 32 GLY HA2 1 33 ARG H 3.100 . 4.300 3.319 3.231 3.455 . 0 0 "[ . 1]" 1
212 1 31 ASN HA 1 32 GLY HA2 3.400 . 4.800 4.721 4.536 4.860 0.060 2 0 "[ . 1]" 1
213 1 11 SER QB 1 29 CYS QB 3.400 . 4.800 3.114 2.292 3.426 . 0 0 "[ . 1]" 1
214 1 2 ILE HA 1 2 ILE HG13 2.800 . 3.800 3.027 2.254 3.730 . 0 0 "[ . 1]" 1
215 1 11 SER QB 1 28 LYS HA 2.700 . 3.600 2.411 1.891 3.079 . 0 0 "[ . 1]" 1
216 1 30 ILE H 1 32 GLY HA2 3.600 . 5.200 5.222 5.107 5.288 0.088 10 0 "[ . 1]" 1
217 1 16 LYS HA 1 16 LYS HG2 3.300 . 4.700 3.284 2.418 3.869 . 0 0 "[ . 1]" 1
218 1 17 ILE HA 1 17 ILE HB 2.600 . 3.400 2.491 2.440 2.522 . 0 0 "[ . 1]" 1
219 1 17 ILE HA 1 17 ILE HG12 3.700 . 5.400 3.571 3.530 3.628 . 0 0 "[ . 1]" 1
220 1 17 ILE HA 1 20 ASP HB2 3.300 . 4.600 3.457 2.864 4.023 . 0 0 "[ . 1]" 1
221 1 9 SER HA 1 9 SER HB2 2.500 . 3.300 2.693 2.447 3.031 . 0 0 "[ . 1]" 1
222 1 9 SER HA 1 9 SER HB3 2.700 . 3.600 2.522 2.337 3.037 . 0 0 "[ . 1]" 1
223 1 37 TYR HA 1 38 PRO HD2 2.900 . 3.900 2.705 2.621 2.751 . 0 0 "[ . 1]" 1
224 1 19 ILE HA 1 19 ILE QG 2.900 . 4.000 2.455 2.410 2.510 . 0 0 "[ . 1]" 1
225 1 17 ILE MD 1 19 ILE HA 3.100 . 6.000 6.188 6.151 6.228 0.228 4 0 "[ . 1]" 1
226 1 19 ILE HA 1 19 ILE HB 2.800 . 3.800 3.022 3.011 3.026 . 0 0 "[ . 1]" 1
227 1 26 GLY HA3 1 37 TYR H 3.200 . 4.500 3.845 3.125 4.580 0.080 2 0 "[ . 1]" 1
228 1 38 PRO HD3 1 38 PRO HG2 2.500 . 3.300 2.651 2.624 2.740 . 0 0 "[ . 1]" 1
229 1 15 VAL HA 1 16 LYS H 3.300 . 4.600 3.484 3.370 3.533 . 0 0 "[ . 1]" 1
230 1 15 VAL HA 1 15 VAL HB 2.500 . 3.300 2.460 2.324 3.019 . 0 0 "[ . 1]" 1
231 1 23 ASN HA 1 23 ASN HB2 2.300 . 3.000 2.460 2.392 2.558 . 0 0 "[ . 1]" 1
232 1 33 ARG HA 1 33 ARG QD 3.500 . 5.100 3.909 2.475 4.363 . 0 0 "[ . 1]" 1
233 1 20 ASP H 1 21 ARG QD 3.700 . 5.400 5.181 4.914 5.269 . 0 0 "[ . 1]" 1
234 1 14 CYS QB 1 18 CYS QB 3.100 . 4.300 3.214 2.805 3.604 . 0 0 "[ . 1]" 1
235 1 36 CYS QB 1 38 PRO HD2 3.800 . 5.600 4.782 4.516 5.101 . 0 0 "[ . 1]" 1
236 1 3 ASP H 1 3 ASP HB2 2.700 . 3.600 2.997 2.316 3.786 0.186 9 0 "[ . 1]" 1
237 1 22 TYR QD 1 36 CYS QB 3.200 . 6.000 4.450 4.144 4.721 . 0 0 "[ . 1]" 1
238 1 20 ASP H 1 20 ASP HB3 2.800 . 3.800 2.593 2.345 3.576 . 0 0 "[ . 1]" 1
239 1 29 CYS HA 1 29 CYS QB 2.700 . 3.600 2.370 2.306 2.436 . 0 0 "[ . 1]" 1
240 1 11 SER HA 1 14 CYS QB 3.400 . 4.800 4.008 2.973 4.676 . 0 0 "[ . 1]" 1
241 1 22 TYR HA 1 22 TYR HB2 2.900 . 4.000 3.025 3.020 3.031 . 0 0 "[ . 1]" 1
242 1 28 LYS QE 1 29 CYS QB 3.500 . 5.000 4.594 3.743 4.856 . 0 0 "[ . 1]" 1
243 1 28 LYS QE 1 30 ILE HA 2.800 . 3.800 3.312 2.641 3.818 0.018 4 0 "[ . 1]" 1
244 1 28 LYS HD3 1 28 LYS QE 3.200 . 4.400 2.298 2.166 2.396 . 0 0 "[ . 1]" 1
245 1 22 TYR HB2 1 23 ASN HB3 3.500 . 5.000 4.731 4.094 5.056 0.056 5 0 "[ . 1]" 1
246 1 37 TYR HA 1 37 TYR HB2 2.900 . 3.900 3.026 3.022 3.030 . 0 0 "[ . 1]" 1
247 1 26 GLY HA3 1 37 TYR HB2 3.200 . 4.500 4.091 3.227 4.512 0.012 10 0 "[ . 1]" 1
248 1 1 PCA HB3 1 1 PCA HG3 2.600 . 3.400 2.235 2.227 2.246 . 0 0 "[ . 1]" 1
249 1 38 PRO HB2 1 38 PRO HD2 3.200 . 4.500 2.922 2.795 3.401 . 0 0 "[ . 1]" 1
250 1 38 PRO HB2 1 38 PRO HD3 3.700 . 5.400 3.903 3.859 4.099 . 0 0 "[ . 1]" 1
251 1 14 CYS HA 1 17 ILE HB 3.300 . 4.600 4.386 3.999 4.650 0.050 8 0 "[ . 1]" 1
252 1 25 ARG QD 1 38 PRO HB3 3.000 . 6.000 4.935 3.945 5.783 . 0 0 "[ . 1]" 1
253 1 38 PRO HB3 1 38 PRO HD2 3.200 . 4.500 3.826 3.777 3.898 . 0 0 "[ . 1]" 1
254 1 38 PRO HB3 1 38 PRO HD3 3.400 . 4.800 4.051 3.824 4.099 . 0 0 "[ . 1]" 1
255 1 36 CYS HA 1 38 PRO HG3 3.600 . 5.200 5.277 5.233 5.330 0.130 6 0 "[ . 1]" 1
256 1 38 PRO HB2 1 38 PRO HG3 2.800 . 3.700 2.985 2.884 3.007 . 0 0 "[ . 1]" 1
257 1 25 ARG HA 1 25 ARG HB2 2.700 . 3.600 2.557 2.346 2.998 . 0 0 "[ . 1]" 1
258 1 25 ARG HB2 1 25 ARG QD 3.200 . 4.500 2.910 2.168 3.566 . 0 0 "[ . 1]" 1
259 1 16 LYS HA 1 16 LYS QB 2.400 . 3.100 2.315 2.177 2.524 . 0 0 "[ . 1]" 1
260 1 19 ILE HB 1 19 ILE QG 2.300 . 3.000 2.369 2.358 2.378 . 0 0 "[ . 1]" 1
261 1 30 ILE HA 1 30 ILE HB 2.600 . 3.400 2.381 2.349 2.414 . 0 0 "[ . 1]" 1
262 1 2 ILE H 1 38 PRO HG2 3.400 . 4.900 4.165 3.509 4.710 . 0 0 "[ . 1]" 1
263 1 7 LYS HA 1 7 LYS HB2 2.800 . 3.800 2.893 2.355 3.027 . 0 0 "[ . 1]" 1
264 1 28 LYS HA 1 28 LYS QB 2.500 . 3.300 2.363 2.322 2.411 . 0 0 "[ . 1]" 1
265 1 6 VAL HB 1 33 ARG QD 3.400 . 4.800 4.722 4.512 4.822 0.022 3 0 "[ . 1]" 1
266 1 1 PCA HA 1 1 PCA HB3 3.000 . 3.800 2.876 2.791 2.956 . 0 0 "[ . 1]" 1
267 1 7 LYS H 1 33 ARG QB 2.800 . 3.800 3.799 3.336 4.044 0.244 6 0 "[ . 1]" 1
268 1 6 VAL HA 1 33 ARG QB 3.400 . 4.900 4.042 3.761 4.546 . 0 0 "[ . 1]" 1
269 1 8 CYS H 1 33 ARG QB 3.800 . 5.600 4.032 3.604 4.756 . 0 0 "[ . 1]" 1
270 1 33 ARG HA 1 33 ARG QB 2.600 . 3.400 2.188 2.160 2.265 . 0 0 "[ . 1]" 1
271 1 33 ARG QB 1 34 CYS H 3.000 . 4.100 2.494 2.181 3.496 . 0 0 "[ . 1]" 1
272 1 25 ARG HB3 1 25 ARG QD 2.800 . 3.800 2.929 2.377 3.334 . 0 0 "[ . 1]" 1
273 1 25 ARG H 1 25 ARG HB3 3.000 . 4.100 3.205 2.663 3.739 . 0 0 "[ . 1]" 1
274 1 28 LYS HD3 1 30 ILE HB 3.300 . 4.700 3.667 2.866 5.197 0.497 3 0 "[ . 1]" 1
275 1 25 ARG QD 1 25 ARG HG2 2.900 . 3.900 2.328 2.168 2.491 . 0 0 "[ . 1]" 1
276 1 17 ILE HB 1 17 ILE HG12 2.600 . 3.400 2.387 2.364 2.404 . 0 0 "[ . 1]" 1
277 1 7 LYS HA 1 7 LYS HG2 3.100 . 4.300 3.008 2.510 3.782 . 0 0 "[ . 1]" 1
278 1 28 LYS HD2 1 28 LYS QE 2.900 . 3.900 2.354 2.300 2.413 . 0 0 "[ . 1]" 1
279 1 25 ARG H 1 25 ARG HG3 3.300 . 4.600 3.108 1.868 4.154 0.132 5 0 "[ . 1]" 1
280 1 25 ARG HB2 1 25 ARG HG3 2.600 . 3.500 2.681 2.299 3.016 . 0 0 "[ . 1]" 1
281 1 25 ARG HA 1 25 ARG HG3 3.300 . 4.700 3.874 2.770 4.282 . 0 0 "[ . 1]" 1
282 1 21 ARG HA 1 21 ARG HB2 3.000 . 4.100 3.012 2.985 3.022 . 0 0 "[ . 1]" 1
283 1 16 LYS QB 1 16 LYS HG2 2.600 . 3.500 2.312 2.158 2.437 . 0 0 "[ . 1]" 1
284 1 21 ARG HB2 1 21 ARG HG2 2.700 . 3.600 3.007 2.993 3.010 . 0 0 "[ . 1]" 1
285 1 33 ARG HA 1 33 ARG QG 3.500 . 5.000 3.229 2.661 3.360 . 0 0 "[ . 1]" 1
286 1 33 ARG H 1 33 ARG QG 3.200 . 4.500 2.562 2.154 3.853 . 0 0 "[ . 1]" 1
287 1 30 ILE MG 1 33 ARG QG 2.800 . 3.800 3.801 3.057 4.127 0.327 6 0 "[ . 1]" 1
288 1 30 ILE HB 1 30 ILE HG12 2.600 . 3.500 2.500 2.475 2.531 . 0 0 "[ . 1]" 1
289 1 13 LYS HA 1 13 LYS HG3 3.200 . 4.500 3.191 2.505 3.732 . 0 0 "[ . 1]" 1
290 1 16 LYS QB 1 16 LYS HG3 2.500 . 3.300 2.324 2.148 2.409 . 0 0 "[ . 1]" 1
291 1 7 LYS HA 1 7 LYS HG3 3.000 . 4.100 3.418 2.530 4.278 0.178 9 0 "[ . 1]" 1
292 1 28 LYS HA 1 28 LYS QG 2.900 . 3.900 2.529 2.317 3.000 . 0 0 "[ . 1]" 1
293 1 17 ILE HG13 1 21 ARG HG2 2.600 . 3.500 3.521 3.145 4.323 0.823 9 1 "[ . +1]" 1
294 1 15 VAL H 1 27 ALA MB 3.000 . 4.200 2.798 2.377 3.060 . 0 0 "[ . 1]" 1
295 1 27 ALA HA 1 27 ALA MB 2.200 . 2.800 2.133 2.125 2.139 . 0 0 "[ . 1]" 1
296 1 18 CYS QB 1 27 ALA MB 2.700 . 3.600 2.597 2.417 2.931 . 0 0 "[ . 1]" 1
297 1 14 CYS QB 1 27 ALA MB 2.400 . 3.100 2.106 1.680 2.771 0.020 4 0 "[ . 1]" 1
298 1 3 ASP HA 1 4 THR MG 3.300 . 4.700 3.900 3.774 4.040 . 0 0 "[ . 1]" 1
299 1 27 ALA MB 1 34 CYS QB 3.000 . 4.100 3.188 2.633 3.663 . 0 0 "[ . 1]" 1
300 1 26 GLY H 1 27 ALA MB 3.100 . 6.000 4.272 3.980 4.605 . 0 0 "[ . 1]" 1
301 1 15 VAL MG1 1 16 LYS H 3.100 . 4.300 2.494 2.170 3.680 . 0 0 "[ . 1]" 1
302 1 15 VAL MG1 1 18 CYS QB 3.200 . 6.000 5.083 4.695 5.353 . 0 0 "[ . 1]" 1
303 1 15 VAL HA 1 15 VAL MG1 2.400 . 3.100 3.088 2.320 3.201 0.101 5 0 "[ . 1]" 1
304 1 14 CYS QB 1 15 VAL MG1 3.300 . 4.600 4.176 3.414 4.950 0.350 9 0 "[ . 1]" 1
305 1 14 CYS H 1 15 VAL MG1 3.500 . 5.000 3.751 2.984 5.841 0.841 9 1 "[ . +1]" 1
306 1 15 VAL MG1 1 27 ALA H 3.600 . 5.300 4.051 1.884 4.857 0.016 9 0 "[ . 1]" 1
307 1 2 ILE HG12 1 2 ILE MG 2.700 . 3.600 2.554 2.211 3.211 . 0 0 "[ . 1]" 1
308 1 2 ILE H 1 2 ILE HG12 3.300 . 4.700 3.577 2.401 4.138 . 0 0 "[ . 1]" 1
309 1 24 THR HG1 1 26 GLY H 2.900 . 3.900 2.961 2.377 3.904 0.004 2 0 "[ . 1]" 1
310 1 24 THR HG1 1 38 PRO HA 2.600 . 3.500 2.460 1.702 3.478 . 0 0 "[ . 1]" 1
311 1 2 ILE HB 1 36 CYS QB 2.000 . 2.500 1.593 1.469 2.173 0.031 1 0 "[ . 1]" 1
312 1 24 THR HG1 1 25 ARG H 3.100 . 4.300 3.091 2.139 3.541 . 0 0 "[ . 1]" 1
313 1 21 ARG HE 1 21 ARG HG3 2.900 . 3.900 2.822 2.561 3.572 . 0 0 "[ . 1]" 1
314 1 24 THR HA 1 24 THR HG1 2.800 . 3.800 2.682 2.238 2.957 . 0 0 "[ . 1]" 1
315 1 21 ARG HB2 1 21 ARG HG3 2.100 . 2.600 2.462 2.414 2.536 . 0 0 "[ . 1]" 1
316 1 15 VAL MG2 1 16 LYS H 3.200 . 4.500 3.643 3.323 4.054 . 0 0 "[ . 1]" 1
317 1 15 VAL H 1 15 VAL MG2 3.500 . 5.000 3.557 1.766 3.765 0.234 9 0 "[ . 1]" 1
318 1 21 ARG HG3 1 22 TYR QE 2.800 . 6.000 5.108 4.754 5.513 . 0 0 "[ . 1]" 1
319 1 15 VAL HA 1 15 VAL MG2 2.300 . 3.000 2.444 2.342 2.548 . 0 0 "[ . 1]" 1
320 1 5 ASN H 1 6 VAL QG 3.500 . 5.100 3.932 3.663 4.214 . 0 0 "[ . 1]" 1
321 1 4 THR HB 1 6 VAL QG 2.700 . 3.600 2.315 1.970 2.997 . 0 0 "[ . 1]" 1
322 1 17 ILE MG 1 20 ASP H 3.400 . 4.900 4.719 4.579 4.906 0.006 9 0 "[ . 1]" 1
323 1 17 ILE H 1 17 ILE MG 2.600 . 3.400 2.162 2.031 2.259 . 0 0 "[ . 1]" 1
324 1 6 VAL HB 1 6 VAL QG 2.200 . 2.800 1.896 1.887 1.902 . 0 0 "[ . 1]" 1
325 1 14 CYS HA 1 17 ILE MG 2.800 . 3.800 2.014 1.780 2.360 0.020 2 0 "[ . 1]" 1
326 1 17 ILE HG12 1 17 ILE MG 2.300 . 3.000 2.457 2.433 2.500 . 0 0 "[ . 1]" 1
327 1 17 ILE MD 1 19 ILE H 3.300 . 4.700 4.528 4.425 4.595 . 0 0 "[ . 1]" 1
328 1 17 ILE HB 1 17 ILE MD 2.900 . 3.900 2.531 2.503 2.575 . 0 0 "[ . 1]" 1
329 1 17 ILE MD 1 20 ASP HA 3.400 . 4.800 4.430 4.264 4.603 . 0 0 "[ . 1]" 1
330 1 17 ILE HA 1 17 ILE MD 2.300 . 3.000 1.786 1.710 1.881 . 0 0 "[ . 1]" 1
331 1 16 LYS QE 1 17 ILE MD 3.000 . 4.100 3.807 2.560 4.203 0.103 9 0 "[ . 1]" 1
332 1 17 ILE MD 1 21 ARG HE 3.700 . 5.400 3.939 3.050 4.983 . 0 0 "[ . 1]" 1
333 1 30 ILE MG 1 37 TYR QE 2.900 . 4.000 3.553 2.943 4.040 0.040 2 0 "[ . 1]" 1
334 1 30 ILE H 1 30 ILE MG 2.700 . 3.600 1.997 1.798 2.129 0.002 6 0 "[ . 1]" 1
335 1 29 CYS HA 1 30 ILE MG 3.700 . 5.400 3.545 3.374 3.668 . 0 0 "[ . 1]" 1
336 1 30 ILE MG 1 35 THR HB 2.600 . 3.400 2.607 2.222 3.172 . 0 0 "[ . 1]" 1
337 1 30 ILE MG 1 31 ASN HB3 3.000 . 4.200 3.480 2.728 4.275 0.075 4 0 "[ . 1]" 1
338 1 19 ILE QG 1 25 ARG HA 3.200 . 4.500 2.408 1.875 3.908 0.025 6 0 "[ . 1]" 1
339 1 35 THR MG 1 37 TYR QD 2.700 . 3.600 3.632 3.601 3.656 0.056 1 0 "[ . 1]" 1
340 1 35 THR MG 1 36 CYS H 2.600 . 3.400 2.605 2.310 2.852 . 0 0 "[ . 1]" 1
341 1 2 ILE H 1 2 ILE HG13 2.800 . 3.800 3.004 2.502 3.858 0.058 5 0 "[ . 1]" 1
342 1 3 ASP HA 1 35 THR MG 2.700 . 3.600 2.852 2.273 3.629 0.029 8 0 "[ . 1]" 1
343 1 35 THR HB 1 35 THR MG 2.400 . 3.100 2.136 2.134 2.140 . 0 0 "[ . 1]" 1
344 1 1 PCA HB3 1 35 THR MG 2.800 . 3.400 2.626 2.062 3.347 . 0 0 "[ . 1]" 1
345 1 19 ILE H 1 19 ILE MD 3.200 . 4.500 3.454 2.185 3.627 . 0 0 "[ . 1]" 1
346 1 19 ILE MD 1 25 ARG HA 2.700 . 3.600 2.717 2.221 3.579 . 0 0 "[ . 1]" 1
347 1 16 LYS HA 1 19 ILE MD 2.600 . 3.500 2.722 2.390 3.531 0.031 4 0 "[ . 1]" 1
348 1 19 ILE HA 1 19 ILE MD 2.900 . 4.000 3.730 2.590 3.883 . 0 0 "[ . 1]" 1
349 1 17 ILE MD 1 19 ILE MD 2.300 . 6.000 5.880 5.679 6.049 0.049 2 0 "[ . 1]" 1
350 1 2 ILE MD 1 22 TYR HB2 3.400 . 4.900 3.313 2.654 4.516 . 0 0 "[ . 1]" 1
351 1 2 ILE MD 1 36 CYS QB 3.000 . 4.100 3.056 2.175 3.951 . 0 0 "[ . 1]" 1
352 1 2 ILE MD 1 38 PRO HG2 2.700 . 3.600 2.884 2.537 3.657 0.057 7 0 "[ . 1]" 1
353 1 2 ILE MD 1 2 ILE HG13 2.200 . 2.800 2.119 2.113 2.122 . 0 0 "[ . 1]" 1
354 1 2 ILE H 1 2 ILE MG 3.800 . 5.600 3.751 3.626 3.808 . 0 0 "[ . 1]" 1
355 1 2 ILE HA 1 2 ILE MG 2.400 . 3.100 2.498 2.435 2.706 . 0 0 "[ . 1]" 1
356 1 2 ILE MG 1 4 THR MG 2.400 . 3.100 2.568 1.958 3.186 0.086 10 0 "[ . 1]" 1
357 1 2 ILE HG13 1 2 ILE MG 2.800 . 3.800 2.968 2.336 3.215 . 0 0 "[ . 1]" 1
358 1 2 ILE MG 1 22 TYR HB3 3.200 . 4.500 4.370 3.937 5.213 0.713 1 1 "[+ . 1]" 1
359 1 2 ILE MG 1 14 CYS QB 3.400 . 6.000 5.660 4.972 5.938 . 0 0 "[ . 1]" 1
360 1 2 ILE HB 1 2 ILE MG 2.300 . 3.000 2.126 2.115 2.130 . 0 0 "[ . 1]" 1
361 1 31 ASN H 1 31 ASN HB3 3.200 . 4.500 3.047 2.515 3.721 . 0 0 "[ . 1]" 1
362 1 7 LYS HA 1 33 ARG HA 2.600 . 3.500 2.231 1.841 2.877 . 0 0 "[ . 1]" 1
363 1 30 ILE H 1 35 THR H 3.500 . 5.000 3.750 3.399 4.240 . 0 0 "[ . 1]" 1
364 1 35 THR H 1 35 THR HB 2.700 . 3.600 2.641 2.579 2.713 . 0 0 "[ . 1]" 1
365 1 34 CYS QB 1 35 THR H 4.000 . 6.000 3.357 2.877 3.573 . 0 0 "[ . 1]" 1
366 1 31 ASN H 1 31 ASN HB2 3.300 . 4.600 2.855 2.417 3.700 . 0 0 "[ . 1]" 1
367 1 18 CYS QB 1 19 ILE H 2.900 . 3.900 2.968 2.838 3.171 . 0 0 "[ . 1]" 1
368 1 27 ALA HA 1 37 TYR H 3.400 . 4.800 2.802 2.552 2.984 . 0 0 "[ . 1]" 1
369 1 11 SER HA 1 14 CYS H 3.200 . 4.500 3.750 3.314 4.340 . 0 0 "[ . 1]" 1
370 1 22 TYR H 1 22 TYR HB2 3.400 . 4.900 2.640 2.553 2.788 . 0 0 "[ . 1]" 1
371 1 37 TYR QD 1 38 PRO HD2 3.100 . 6.000 5.016 4.763 5.162 . 0 0 "[ . 1]" 1
372 1 21 ARG HE 1 21 ARG HG2 3.100 . 4.300 2.618 2.291 3.608 . 0 0 "[ . 1]" 1
373 1 21 ARG HB2 1 22 TYR QE 3.000 . 4.100 3.367 3.054 4.059 . 0 0 "[ . 1]" 1
374 1 22 TYR HA 1 22 TYR QE 3.300 . 4.600 4.638 4.550 4.692 0.092 2 0 "[ . 1]" 1
375 1 6 VAL HA 1 6 VAL QG 2.800 . 3.100 2.130 2.112 2.145 . 0 0 "[ . 1]" 1
376 1 38 PRO HA 1 38 PRO HD2 3.600 . 5.200 3.859 3.808 3.891 . 0 0 "[ . 1]" 1
377 1 24 THR HA 1 24 THR HB 2.200 . 2.800 2.425 2.289 2.532 . 0 0 "[ . 1]" 1
378 1 22 TYR HB3 1 22 TYR QD 2.200 . 2.800 2.458 2.384 2.565 . 0 0 "[ . 1]" 1
379 1 8 CYS HA 1 8 CYS HB2 2.700 . 3.600 2.485 2.389 2.554 . 0 0 "[ . 1]" 1
380 1 20 ASP HA 1 20 ASP HB2 2.700 . 3.600 2.521 2.391 3.013 . 0 0 "[ . 1]" 1
381 1 14 CYS HA 1 14 CYS QB 2.900 . 3.900 2.292 2.144 2.505 . 0 0 "[ . 1]" 1
382 1 18 CYS QB 1 34 CYS QB 2.500 . 6.000 4.670 4.192 5.511 . 0 0 "[ . 1]" 1
383 1 23 ASN HA 1 23 ASN HB3 2.500 . 3.300 2.751 2.433 3.030 . 0 0 "[ . 1]" 1
384 1 27 ALA MB 1 36 CYS HA 2.900 . 4.000 2.531 2.133 2.750 . 0 0 "[ . 1]" 1
385 1 25 ARG HA 1 25 ARG HB3 3.000 . 4.100 2.398 2.296 2.570 . 0 0 "[ . 1]" 1
386 1 4 THR HA 1 4 THR MG 2.400 . 3.100 2.285 2.240 2.367 . 0 0 "[ . 1]" 1
387 1 31 ASN HB3 1 33 ARG QB 3.100 . 6.000 5.084 3.940 6.305 0.305 1 0 "[ . 1]" 1
388 1 33 ARG QD 1 33 ARG QG 3.000 . 4.100 2.048 1.996 2.093 . 0 0 "[ . 1]" 1
389 1 33 ARG QB 1 33 ARG QD 3.000 . 4.100 2.152 2.092 2.230 . 0 0 "[ . 1]" 1
390 1 2 ILE MG 1 36 CYS QB 3.900 . 5.800 2.599 2.204 3.171 . 0 0 "[ . 1]" 1
391 1 28 LYS H 1 36 CYS HA 3.900 . 5.800 3.362 3.115 3.539 . 0 0 "[ . 1]" 1
392 1 4 THR HA 1 5 ASN H 2.100 . 6.000 3.336 3.218 3.439 . 0 0 "[ . 1]" 1
393 1 5 ASN HA 1 6 VAL H 2.000 . 2.500 2.612 2.330 2.748 0.248 5 0 "[ . 1]" 1
394 1 6 VAL H 1 34 CYS H 3.500 . 5.000 3.420 2.823 4.143 . 0 0 "[ . 1]" 1
395 1 30 ILE HA 1 31 ASN H 2.200 . 2.800 2.807 2.797 2.815 0.015 5 0 "[ . 1]" 1
396 1 13 LYS HD3 1 13 LYS HE2 2.200 . 2.800 1.983 1.910 2.055 . 0 0 "[ . 1]" 1
397 1 13 LYS QD 1 13 LYS HG2 2.200 . 2.800 1.945 1.899 1.997 . 0 0 "[ . 1]" 1
398 1 17 ILE MD 1 21 ARG HG3 2.000 . 2.500 2.328 2.264 2.377 . 0 0 "[ . 1]" 1
399 1 30 ILE HA 1 30 ILE MG 2.500 . 3.300 3.052 3.012 3.082 . 0 0 "[ . 1]" 1
400 1 8 CYS HB3 1 34 CYS H 2.900 . 3.900 2.401 2.135 2.712 . 0 0 "[ . 1]" 1
401 1 16 LYS HA 1 19 ILE H 3.000 . 4.100 3.428 3.303 3.572 . 0 0 "[ . 1]" 1
402 1 16 LYS HA 1 18 CYS H 2.900 . 4.000 3.361 3.315 3.416 . 0 0 "[ . 1]" 1
403 1 2 ILE HB 1 37 TYR H 3.100 . 4.300 3.646 3.326 4.370 0.070 5 0 "[ . 1]" 1
404 1 5 ASN H 1 5 ASN HB2 2.700 . 3.600 3.007 2.911 3.241 . 0 0 "[ . 1]" 1
405 1 5 ASN H 1 6 VAL QG 3.600 . 5.200 3.887 3.646 4.150 . 0 0 "[ . 1]" 1
406 1 1 PCA HA 1 2 ILE H 2.400 . 3.100 2.347 2.129 2.540 . 0 0 "[ . 1]" 1
407 1 5 ASN HB2 1 6 VAL H 3.400 . 4.900 4.316 4.084 4.448 . 0 0 "[ . 1]" 1
408 1 12 SER HA 1 13 LYS H 2.500 . 3.300 2.702 2.660 2.741 . 0 0 "[ . 1]" 1
409 1 11 SER HB2 1 13 LYS H 3.000 . 4.100 3.019 2.557 3.604 . 0 0 "[ . 1]" 1
410 1 11 SER QB 1 27 ALA H 2.900 . 6.000 5.450 4.944 5.950 . 0 0 "[ . 1]" 1
411 1 14 CYS QB 1 16 LYS H 3.500 . 5.000 4.103 3.818 4.451 . 0 0 "[ . 1]" 1
412 1 15 VAL HB 1 16 LYS H 3.100 . 4.300 3.787 2.570 3.982 . 0 0 "[ . 1]" 1
413 1 16 LYS HA 1 17 ILE H 2.600 . 3.400 2.764 2.747 2.778 . 0 0 "[ . 1]" 1
414 1 14 CYS H 1 14 CYS HA 2.700 . 3.600 2.720 2.669 2.763 . 0 0 "[ . 1]" 1
415 1 12 SER HA 1 14 CYS H 3.100 . 4.300 3.356 3.155 3.455 . 0 0 "[ . 1]" 1
416 1 14 CYS QB 1 21 ARG HE 2.900 . 6.000 4.410 4.112 4.707 . 0 0 "[ . 1]" 1
417 1 21 ARG HB2 1 21 ARG HE 2.600 . 3.500 2.626 1.795 3.248 . 0 0 "[ . 1]" 1
418 1 17 ILE HG13 1 21 ARG HE 2.600 . 3.400 2.380 2.006 2.698 . 0 0 "[ . 1]" 1
419 1 6 VAL QG 1 22 TYR QE 3.100 . 6.000 4.802 4.379 5.792 . 0 0 "[ . 1]" 1
420 1 2 ILE HB 1 22 TYR QE 3.200 . 4.500 4.558 4.313 4.894 0.394 9 0 "[ . 1]" 1
421 1 4 THR MG 1 35 THR HA 3.200 . 4.400 3.968 3.569 4.293 . 0 0 "[ . 1]" 1
422 1 4 THR HB 1 5 ASN H 2.900 . 3.900 3.845 3.672 3.944 0.044 1 0 "[ . 1]" 1
423 1 30 ILE HA 1 30 ILE HG13 3.100 . 4.300 2.920 2.873 3.006 . 0 0 "[ . 1]" 1
424 1 12 SER HA 1 15 VAL H 3.100 . 4.300 3.446 3.181 3.634 . 0 0 "[ . 1]" 1
425 1 13 LYS HA 1 13 LYS HG2 2.900 . 3.900 2.681 2.290 2.907 . 0 0 "[ . 1]" 1
426 1 11 SER HA 1 13 LYS H 3.300 . 4.700 3.604 3.234 4.298 . 0 0 "[ . 1]" 1
427 1 13 LYS H 1 13 LYS HE2 3.800 . 5.600 4.444 3.625 5.128 . 0 0 "[ . 1]" 1
428 1 14 CYS QB 1 28 LYS H 3.500 . 5.100 4.135 3.678 4.445 . 0 0 "[ . 1]" 1
429 1 11 SER HA 1 14 CYS QB 3.100 . 6.000 3.255 2.892 4.026 . 0 0 "[ . 1]" 1
430 1 14 CYS QB 1 27 ALA MB 2.400 . 3.100 2.042 1.666 2.583 0.034 4 0 "[ . 1]" 1
431 1 3 ASP HB2 1 4 THR H 3.900 . 5.800 3.897 3.215 4.182 . 0 0 "[ . 1]" 1
432 1 6 VAL HB 1 8 CYS HB3 3.400 . 4.800 3.876 2.757 4.774 . 0 0 "[ . 1]" 1
433 1 8 CYS HA 1 8 CYS HB3 2.400 . 3.100 2.162 2.116 2.223 . 0 0 "[ . 1]" 1
434 1 5 ASN HB2 1 6 VAL H 3.500 . 5.000 3.862 3.649 4.232 . 0 0 "[ . 1]" 1
435 1 5 ASN H 1 5 ASN HB2 2.900 . 3.900 2.632 2.426 2.991 . 0 0 "[ . 1]" 1
436 1 14 CYS HA 1 18 CYS QB 3.600 . 5.200 3.263 2.812 3.721 . 0 0 "[ . 1]" 1
437 1 8 CYS HB3 1 9 SER HB2 3.000 . 4.100 3.059 2.626 3.877 . 0 0 "[ . 1]" 1
438 1 5 ASN HB2 1 6 VAL HB 3.000 . 4.100 3.036 2.725 3.341 . 0 0 "[ . 1]" 1
439 1 14 CYS QB 1 18 CYS QB 3.000 . 4.100 1.696 1.496 2.052 0.404 8 0 "[ . 1]" 1
440 1 3 ASP H 1 5 ASN HB2 3.100 . 6.000 5.893 5.636 6.106 0.106 2 0 "[ . 1]" 1
441 1 11 SER HA 1 14 CYS QB 3.200 . 4.500 3.728 2.948 4.401 . 0 0 "[ . 1]" 1
442 1 2 ILE HB 1 22 TYR HB2 2.900 . 4.000 2.641 2.322 2.911 . 0 0 "[ . 1]" 1
443 1 2 ILE HB 1 22 TYR HB2 3.000 . 4.200 2.744 2.326 3.727 . 0 0 "[ . 1]" 1
444 1 12 SER HA 1 29 CYS QB 3.700 . 6.000 5.634 5.054 5.886 . 0 0 "[ . 1]" 1
445 1 1 PCA HA 1 36 CYS QB 3.700 . 5.400 3.968 3.724 4.176 . 0 0 "[ . 1]" 1
446 1 25 ARG HD2 1 36 CYS QB 3.700 . 5.400 5.461 4.934 5.805 0.405 8 0 "[ . 1]" 1
447 1 1 PCA HA 1 36 CYS QB 3.500 . 5.000 4.406 4.045 5.023 0.023 8 0 "[ . 1]" 1
448 1 12 SER HA 1 16 LYS HB3 3.300 . 4.700 3.751 2.634 4.578 . 0 0 "[ . 1]" 1
449 1 19 ILE HB 1 19 ILE MG 2.200 . 2.800 1.893 1.890 1.896 . 0 0 "[ . 1]" 1
450 1 1 PCA HA 1 38 PRO HG2 2.800 . 3.800 3.520 3.253 3.660 . 0 0 "[ . 1]" 1
451 1 7 LYS HB2 1 7 LYS HG2 2.600 . 3.400 2.304 2.139 2.622 . 0 0 "[ . 1]" 1
452 1 6 VAL HA 1 7 LYS HB2 3.000 . 4.200 3.996 3.445 4.253 0.053 2 0 "[ . 1]" 1
453 1 6 VAL QG 1 7 LYS HB2 2.900 . 4.000 3.768 3.477 4.024 0.024 8 0 "[ . 1]" 1
454 1 5 ASN HB2 1 6 VAL HB 2.700 . 3.600 3.069 2.813 3.388 . 0 0 "[ . 1]" 1
455 1 13 LYS HB3 1 13 LYS HE3 3.200 . 4.500 3.966 2.719 5.071 0.571 10 1 "[ . +]" 1
456 1 6 VAL HB 1 34 CYS QB 3.200 . 4.400 3.195 2.856 3.727 . 0 0 "[ . 1]" 1
457 1 1 PCA HB3 1 3 ASP HA 2.700 . 6.000 4.727 4.395 4.930 . 0 0 "[ . 1]" 1
458 1 5 ASN HB2 1 33 ARG HB2 3.000 . 4.200 3.161 1.814 4.125 . 0 0 "[ . 1]" 1
459 1 7 LYS H 1 7 LYS HB3 3.200 . 4.500 2.779 1.774 3.340 0.126 9 0 "[ . 1]" 1
460 1 14 CYS HA 1 17 ILE HG12 3.500 . 5.000 4.100 2.205 4.621 . 0 0 "[ . 1]" 1
461 1 30 ILE H 1 30 ILE HG12 3.600 . 5.300 4.319 3.771 4.717 . 0 0 "[ . 1]" 1
462 1 13 LYS HB3 1 13 LYS HG3 2.300 . 3.000 2.092 2.020 2.196 . 0 0 "[ . 1]" 1
463 1 18 CYS H 1 27 ALA MB 3.300 . 4.700 4.011 3.851 4.358 . 0 0 "[ . 1]" 1
464 1 14 CYS HA 1 27 ALA MB 3.000 . 4.100 3.558 3.352 3.710 . 0 0 "[ . 1]" 1
465 1 18 CYS QB 1 27 ALA MB 2.400 . 3.100 2.463 2.236 2.619 . 0 0 "[ . 1]" 1
466 1 4 THR MG 1 36 CYS H 3.100 . 4.300 3.732 3.528 3.927 . 0 0 "[ . 1]" 1
467 1 4 THR MG 1 5 ASN H 3.600 . 5.200 3.568 3.274 3.695 . 0 0 "[ . 1]" 1
468 1 4 THR MG 1 6 VAL H 3.500 . 5.100 4.575 4.179 5.175 0.075 3 0 "[ . 1]" 1
469 1 4 THR MG 1 21 ARG HE 3.000 . 4.100 3.900 3.413 4.204 0.104 6 0 "[ . 1]" 1
470 1 12 SER QB 1 15 VAL MG1 3.000 . 4.100 3.156 2.985 3.630 . 0 0 "[ . 1]" 1
471 1 1 PCA HA 1 2 ILE HB 3.000 . 4.100 2.985 2.943 3.000 . 0 0 "[ . 1]" 1
472 1 2 ILE HB 1 38 PRO HD3 2.600 . 3.500 2.863 2.624 3.148 . 0 0 "[ . 1]" 1
473 1 18 CYS QB 1 21 ARG HG3 2.700 . 3.600 2.955 2.083 3.710 0.110 5 0 "[ . 1]" 1
474 1 2 ILE HB 1 36 CYS QB 2.700 . 3.600 1.489 1.405 1.677 0.395 4 0 "[ . 1]" 1
475 1 18 CYS QB 1 24 THR HG1 2.700 . 3.600 2.706 2.002 3.141 . 0 0 "[ . 1]" 1
476 1 6 VAL QG 1 7 LYS HB3 2.900 . 4.000 3.800 2.519 4.309 0.309 6 0 "[ . 1]" 1
477 1 15 VAL HB 1 15 VAL MG2 2.200 . 2.800 1.893 1.891 1.895 . 0 0 "[ . 1]" 1
478 1 15 VAL MG2 1 16 LYS HA 2.600 . 3.400 3.003 2.887 3.183 . 0 0 "[ . 1]" 1
479 1 6 VAL QG 1 7 LYS HG3 3.000 . 4.100 3.632 2.957 4.677 0.577 2 1 "[ + . 1]" 1
480 1 14 CYS HA 1 17 ILE MD 3.700 . 5.400 5.091 4.677 5.400 . 0 0 "[ . 1]" 1
481 1 1 PCA HA 1 2 ILE HG13 2.800 . 3.800 2.952 2.252 3.676 . 0 0 "[ . 1]" 1
482 1 17 ILE HG13 1 19 ILE MD 2.700 . 6.000 4.989 4.354 6.378 0.378 9 0 "[ . 1]" 1
483 1 2 ILE MD 1 22 TYR HB3 2.800 . 3.700 2.878 2.454 3.681 . 0 0 "[ . 1]" 1
484 1 2 ILE HB 1 2 ILE MD 2.500 . 3.300 2.307 1.830 3.122 . 0 0 "[ . 1]" 1
485 1 2 ILE H 1 36 CYS H 3.400 . 4.800 3.355 2.945 3.627 . 0 0 "[ . 1]" 1
486 1 4 THR MG 1 18 CYS H 2.900 . 4.000 4.015 3.920 4.107 0.107 9 0 "[ . 1]" 1
487 1 21 ARG HG3 1 22 TYR H 3.600 . 5.200 3.779 3.310 4.067 . 0 0 "[ . 1]" 1
488 1 22 TYR HA 1 22 TYR QE 3.300 . 4.700 4.185 4.121 4.217 . 0 0 "[ . 1]" 1
489 1 22 TYR HA 1 22 TYR HB3 2.400 . 3.100 1.966 1.875 2.082 . 0 0 "[ . 1]" 1
490 1 13 LYS HA 1 13 LYS HE2 3.700 . 5.400 4.157 2.904 5.017 . 0 0 "[ . 1]" 1
491 1 13 LYS HA 1 34 CYS QB 3.500 . 5.000 4.232 4.089 4.360 . 0 0 "[ . 1]" 1
492 1 18 CYS QB 1 21 ARG HG3 3.600 . 5.200 3.075 2.084 4.734 . 0 0 "[ . 1]" 1
493 1 4 THR MG 1 21 ARG QD 2.800 . 3.800 2.474 2.196 2.784 . 0 0 "[ . 1]" 1
494 1 15 VAL MG2 1 18 CYS QB 3.700 . 5.500 2.588 2.298 2.902 . 0 0 "[ . 1]" 1
495 1 8 CYS HB2 1 29 CYS QB 3.200 . 4.500 2.721 1.822 3.926 0.078 4 0 "[ . 1]" 1
496 1 14 CYS HA 1 34 CYS QB 4.100 . 6.000 3.511 2.964 3.828 . 0 0 "[ . 1]" 1
497 1 6 VAL QG 1 34 CYS QB 2.700 . 6.000 3.555 2.980 4.661 . 0 0 "[ . 1]" 1
498 1 7 LYS HB3 1 7 LYS HG2 1.700 . 2.200 1.692 1.660 1.732 . 0 0 "[ . 1]" 1
499 1 2 ILE MD 1 36 CYS QB 3.100 . 4.300 2.540 1.962 3.644 . 0 0 "[ . 1]" 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 27
_Distance_constraint_stats_list.Viol_total 8.916
_Distance_constraint_stats_list.Viol_max 0.087
_Distance_constraint_stats_list.Viol_rms 0.0229
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0149
_Distance_constraint_stats_list.Viol_average_violations_only 0.0330
_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 26 GLY 0.571 0.087 7 0 "[ . 1]"
1 28 LYS 0.320 0.052 10 0 "[ . 1]"
1 35 THR 0.320 0.052 10 0 "[ . 1]"
1 37 TYR 0.571 0.087 7 0 "[ . 1]"
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 28 LYS H 1 35 THR O 1.800 . 2.300 1.864 1.784 2.081 0.016 5 0 "[ . 1]" 2
2 1 28 LYS N 1 35 THR O 2.800 2.800 3.300 2.815 2.748 3.047 0.052 10 0 "[ . 1]" 2
3 1 28 LYS O 1 35 THR H 1.800 . 2.300 1.938 1.798 2.326 0.026 5 0 "[ . 1]" 2
4 1 28 LYS O 1 35 THR N 2.800 2.800 3.300 2.890 2.774 3.211 0.026 9 0 "[ . 1]" 2
5 1 26 GLY O 1 37 TYR H 1.800 . 2.300 1.842 1.743 1.967 0.057 7 0 "[ . 1]" 2
6 1 26 GLY O 1 37 TYR N 2.800 2.800 3.300 2.767 2.713 2.843 0.087 7 0 "[ . 1]" 2
stop_
save_
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