NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
388579 |
1n8m   |
5676 | cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1n8m
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 603
_Distance_constraint_stats_list.Viol_count 341
_Distance_constraint_stats_list.Viol_total 212.112
_Distance_constraint_stats_list.Viol_max 1.050
_Distance_constraint_stats_list.Viol_rms 0.0279
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0035
_Distance_constraint_stats_list.Viol_average_violations_only 0.0622
_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 ILE 0.899 0.713 1 1 "[+ . 1]"
1 2 GLU 0.276 0.135 2 0 "[ . 1]"
1 3 ALA 1.121 0.132 5 0 "[ . 1]"
1 4 ILE 2.064 0.157 10 0 "[ . 1]"
1 5 ARG 0.673 0.132 5 0 "[ . 1]"
1 6 CYS 0.162 0.091 2 0 "[ . 1]"
1 7 GLY 0.016 0.016 2 0 "[ . 1]"
1 8 GLY 0.166 0.061 7 0 "[ . 1]"
1 9 SER 0.688 0.095 5 0 "[ . 1]"
1 10 ARG 0.662 0.084 5 0 "[ . 1]"
1 11 ASP 1.584 0.110 7 0 "[ . 1]"
1 12 CYS 2.689 0.157 10 0 "[ . 1]"
1 13 TYR 1.809 0.104 10 0 "[ . 1]"
1 14 ARG 1.258 1.050 10 1 "[ . +]"
1 15 PRO 1.377 0.140 1 0 "[ . 1]"
1 16 CYS 1.028 0.111 6 0 "[ . 1]"
1 17 GLN 1.875 0.810 10 1 "[ . +]"
1 18 LYS 0.000 0.000 . 0 "[ . 1]"
1 19 ARG 2.544 1.050 10 1 "[ . +]"
1 20 THR 0.773 0.085 9 0 "[ . 1]"
1 21 GLY 0.000 0.000 . 0 "[ . 1]"
1 22 CYS 2.260 0.810 10 1 "[ . +]"
1 23 PRO 0.174 0.043 5 0 "[ . 1]"
1 24 ASN 1.100 0.374 7 0 "[ . 1]"
1 25 ALA 0.803 0.197 2 0 "[ . 1]"
1 26 LYS 1.933 0.393 6 0 "[ . 1]"
1 27 CYS 0.761 0.100 7 0 "[ . 1]"
1 28 ILE 2.224 0.548 3 1 "[ + . 1]"
1 29 ASN 1.998 0.548 3 1 "[ + . 1]"
1 30 LYS 0.138 0.048 5 0 "[ . 1]"
1 31 THR 0.401 0.119 5 0 "[ . 1]"
1 32 CYS 0.141 0.030 8 0 "[ . 1]"
1 33 LYS 1.725 0.713 1 1 "[+ . 1]"
1 34 CYS 1.433 0.336 5 0 "[ . 1]"
1 35 TYR 1.526 0.448 5 0 "[ . 1]"
1 36 GLY 0.480 0.181 7 0 "[ . 1]"
1 37 CYS 1.286 0.205 8 0 "[ . 1]"
1 38 SER 1.134 0.205 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 29 ASN HA 1 29 ASN HB3 2.500 . 3.300 2.494 2.449 2.559 . 0 0 "[ . 1]" 1
2 1 29 ASN HA 1 29 ASN HB2 2.500 . 3.300 3.026 3.015 3.032 . 0 0 "[ . 1]" 1
3 1 9 SER HA 1 9 SER QB 2.100 . 2.700 2.240 2.175 2.384 . 0 0 "[ . 1]" 1
4 1 31 THR HA 1 31 THR HB 2.400 . 3.100 2.543 2.510 2.607 . 0 0 "[ . 1]" 1
5 1 31 THR HA 1 31 THR MG 2.500 . 3.300 2.286 2.224 2.316 . 0 0 "[ . 1]" 1
6 1 17 GLN HA 1 17 GLN HG3 2.800 . 3.800 2.919 2.517 3.633 . 0 0 "[ . 1]" 1
7 1 17 GLN HA 1 17 GLN QB 2.100 . 2.700 2.432 2.412 2.461 . 0 0 "[ . 1]" 1
8 1 12 CYS HA 1 15 PRO HD2 2.600 . 3.400 3.144 2.887 3.272 . 0 0 "[ . 1]" 1
9 1 15 PRO HA 1 15 PRO HB3 2.200 . 2.800 2.275 2.262 2.285 . 0 0 "[ . 1]" 1
10 1 15 PRO HA 1 15 PRO HB2 2.400 . 3.100 2.778 2.742 2.813 . 0 0 "[ . 1]" 1
11 1 19 ARG HA 1 19 ARG QD 3.400 . 4.900 4.210 4.041 4.245 . 0 0 "[ . 1]" 1
12 1 19 ARG HA 1 19 ARG HB3 2.500 . 3.300 2.473 2.446 2.501 . 0 0 "[ . 1]" 1
13 1 19 ARG HA 1 19 ARG HB2 2.500 . 3.300 3.021 3.017 3.025 . 0 0 "[ . 1]" 1
14 1 1 ILE HA 1 1 ILE MG 4.300 . 6.000 2.420 2.277 3.212 . 0 0 "[ . 1]" 1
15 1 35 TYR HA 1 35 TYR HB2 2.500 . 3.300 3.025 3.016 3.032 . 0 0 "[ . 1]" 1
16 1 2 GLU HA 1 2 GLU HB2 2.300 . 3.000 2.610 2.478 3.030 0.030 3 0 "[ . 1]" 1
17 1 30 LYS HA 1 30 LYS HB3 2.400 . 3.100 2.919 2.715 3.025 . 0 0 "[ . 1]" 1
18 1 30 LYS HA 1 30 LYS QG 2.300 . 3.000 2.416 2.192 3.023 0.023 3 0 "[ . 1]" 1
19 1 22 CYS HA 1 22 CYS HB3 2.200 . 2.800 2.504 2.305 3.022 0.222 7 0 "[ . 1]" 1
20 1 22 CYS HA 1 22 CYS HB2 2.600 . 3.500 2.969 2.494 3.030 . 0 0 "[ . 1]" 1
21 1 18 LYS HA 1 18 LYS QB 2.400 . 3.100 2.390 2.305 2.506 . 0 0 "[ . 1]" 1
22 1 14 ARG HA 1 14 ARG HB2 2.500 . 3.300 2.449 2.350 2.566 . 0 0 "[ . 1]" 1
23 1 28 ILE HA 1 28 ILE MG 2.500 . 3.300 3.213 3.207 3.218 . 0 0 "[ . 1]" 1
24 1 28 ILE HA 1 28 ILE MD 2.400 . 3.100 2.108 1.931 3.020 . 0 0 "[ . 1]" 1
25 1 18 LYS HA 1 18 LYS HG2 3.000 . 4.100 3.418 2.403 3.837 . 0 0 "[ . 1]" 1
26 1 14 ARG QG 1 18 LYS HA 2.700 . 6.000 5.861 5.820 5.894 . 0 0 "[ . 1]" 1
27 1 30 LYS HA 1 30 LYS QD 3.100 . 4.300 3.139 2.039 4.104 . 0 0 "[ . 1]" 1
28 1 38 SER HA 1 38 SER HB2 2.900 . 3.900 2.729 2.446 3.035 . 0 0 "[ . 1]" 1
29 1 24 ASN HA 1 24 ASN HB2 2.600 . 3.400 3.025 3.020 3.030 . 0 0 "[ . 1]" 1
30 1 28 ILE HA 1 28 ILE HG13 2.600 . 3.400 3.032 2.895 3.501 0.101 6 0 "[ . 1]" 1
31 1 28 ILE HA 1 28 ILE HB 2.600 . 3.400 2.478 2.445 2.558 . 0 0 "[ . 1]" 1
32 1 14 ARG HA 1 14 ARG HB3 2.300 . 3.000 3.015 3.003 3.021 0.021 5 0 "[ . 1]" 1
33 1 34 CYS HA 1 34 CYS HB3 2.400 . 3.100 2.347 2.331 2.362 . 0 0 "[ . 1]" 1
34 1 13 TYR HA 1 13 TYR HB3 2.300 . 3.000 2.460 2.423 2.482 . 0 0 "[ . 1]" 1
35 1 13 TYR HA 1 13 TYR HB2 2.400 . 3.100 3.021 3.018 3.025 . 0 0 "[ . 1]" 1
36 1 27 CYS HA 1 27 CYS HB3 2.700 . 3.600 3.030 3.028 3.033 . 0 0 "[ . 1]" 1
37 1 27 CYS HA 1 27 CYS HB2 2.400 . 3.100 2.479 2.451 2.501 . 0 0 "[ . 1]" 1
38 1 6 CYS HA 1 6 CYS HB3 2.200 . 2.800 2.367 2.335 2.394 . 0 0 "[ . 1]" 1
39 1 20 THR HA 1 20 THR MG 2.400 . 3.100 2.415 2.381 2.466 . 0 0 "[ . 1]" 1
40 1 20 THR HA 1 20 THR HB 2.200 . 2.800 2.424 2.407 2.438 . 0 0 "[ . 1]" 1
41 1 5 ARG HA 1 5 ARG HG2 2.600 . 3.500 2.942 2.866 3.079 . 0 0 "[ . 1]" 1
42 1 5 ARG HA 1 5 ARG HB3 2.300 . 3.000 2.538 2.440 2.612 . 0 0 "[ . 1]" 1
43 1 6 CYS HA 1 6 CYS HB2 2.600 . 3.400 2.545 2.511 2.587 . 0 0 "[ . 1]" 1
44 1 5 ARG HA 1 5 ARG HD3 2.500 . 3.300 1.941 1.847 2.095 . 0 0 "[ . 1]" 1
45 1 26 LYS HA 1 26 LYS HB2 2.800 . 3.800 3.022 3.015 3.030 . 0 0 "[ . 1]" 1
46 1 26 LYS HA 1 26 LYS HB3 2.700 . 3.600 2.496 2.425 2.537 . 0 0 "[ . 1]" 1
47 1 26 LYS HA 1 26 LYS QD 3.000 . 4.100 3.957 3.771 4.083 . 0 0 "[ . 1]" 1
48 1 26 LYS HA 1 26 LYS QG 2.400 . 3.100 2.403 2.261 2.515 . 0 0 "[ . 1]" 1
49 1 26 LYS HA 1 26 LYS QE 5.200 . 6.000 4.588 4.371 4.970 . 0 0 "[ . 1]" 1
50 1 16 CYS HA 1 16 CYS HB2 2.800 . 3.800 3.021 3.019 3.023 . 0 0 "[ . 1]" 1
51 1 16 CYS HA 1 16 CYS HB3 2.300 . 3.000 2.431 2.414 2.453 . 0 0 "[ . 1]" 1
52 1 23 PRO HA 1 23 PRO HD3 3.700 . 5.400 3.774 3.727 3.840 . 0 0 "[ . 1]" 1
53 1 12 CYS HA 1 12 CYS HB3 2.300 . 2.900 2.516 2.500 2.532 . 0 0 "[ . 1]" 1
54 1 12 CYS HA 1 12 CYS HB2 2.500 . 3.300 3.008 3.003 3.014 . 0 0 "[ . 1]" 1
55 1 33 LYS HA 1 33 LYS HB2 2.400 . 3.100 2.702 2.625 2.831 . 0 0 "[ . 1]" 1
56 1 33 LYS HA 1 33 LYS HB3 2.400 . 3.100 2.972 2.887 3.007 . 0 0 "[ . 1]" 1
57 1 33 LYS HA 1 33 LYS HD3 2.700 . 3.600 2.705 2.435 3.517 . 0 0 "[ . 1]" 1
58 1 33 LYS HA 1 33 LYS HG2 2.400 . 3.100 2.428 2.365 2.565 . 0 0 "[ . 1]" 1
59 1 14 ARG HA 1 14 ARG QD 2.900 . 3.900 3.372 2.189 3.809 . 0 0 "[ . 1]" 1
60 1 35 TYR HA 1 35 TYR HB3 2.300 . 3.000 2.499 2.426 2.555 . 0 0 "[ . 1]" 1
61 1 14 ARG HA 1 14 ARG QG 2.600 . 3.400 2.457 2.283 3.057 . 0 0 "[ . 1]" 1
62 1 11 ASP HA 1 11 ASP QB 2.400 . 3.100 2.451 2.387 2.496 . 0 0 "[ . 1]" 1
63 1 32 CYS HA 1 32 CYS HB3 2.500 . 3.300 2.493 2.462 2.526 . 0 0 "[ . 1]" 1
64 1 37 CYS HA 1 37 CYS QB 2.600 . 3.400 2.342 2.175 2.449 . 0 0 "[ . 1]" 1
65 1 17 GLN HG2 1 22 CYS HA 2.600 . 3.500 3.509 2.887 4.310 0.810 10 1 "[ . +]" 1
66 1 13 TYR HA 1 23 PRO QB 2.700 . 3.600 3.378 2.727 3.635 0.035 2 0 "[ . 1]" 1
67 1 13 TYR HA 1 17 GLN QB 2.500 . 3.300 3.300 3.252 3.369 0.069 4 0 "[ . 1]" 1
68 1 25 ALA MB 1 34 CYS HA 2.300 . 2.900 2.299 2.180 2.518 . 0 0 "[ . 1]" 1
69 1 20 THR MG 1 34 CYS HA 3.500 . 5.000 4.643 4.394 4.878 . 0 0 "[ . 1]" 1
70 1 22 CYS HA 1 23 PRO HD3 2.300 . 2.900 2.098 2.024 2.159 . 0 0 "[ . 1]" 1
71 1 27 CYS HA 1 28 ILE HB 2.700 . 6.000 4.852 4.601 5.022 . 0 0 "[ . 1]" 1
72 1 13 TYR HA 1 23 PRO HA 2.800 . 3.800 3.082 2.682 3.331 . 0 0 "[ . 1]" 1
73 1 6 CYS HA 1 11 ASP QB 2.700 . 3.600 2.858 2.268 3.516 . 0 0 "[ . 1]" 1
74 1 5 ARG HA 1 31 THR MG 2.900 . 3.900 3.545 3.100 3.898 . 0 0 "[ . 1]" 1
75 1 16 CYS HA 1 34 CYS HB3 3.300 . 4.700 3.163 2.950 3.480 . 0 0 "[ . 1]" 1
76 1 9 SER HA 1 26 LYS HA 3.100 . 4.300 3.607 3.024 4.335 0.035 1 0 "[ . 1]" 1
77 1 9 SER QB 1 26 LYS HA 2.600 . 3.400 3.005 2.451 3.495 0.095 5 0 "[ . 1]" 1
78 1 16 CYS HA 1 19 ARG QD 3.200 . 4.400 2.859 2.548 3.924 . 0 0 "[ . 1]" 1
79 1 22 CYS HB2 1 37 CYS HA 2.800 . 6.000 3.909 2.585 4.533 . 0 0 "[ . 1]" 1
80 1 16 CYS HA 1 19 ARG HB2 2.400 . 3.100 2.657 2.478 2.896 . 0 0 "[ . 1]" 1
81 1 17 GLN QB 1 23 PRO HA 3.000 . 4.100 2.081 1.896 2.245 0.004 5 0 "[ . 1]" 1
82 1 12 CYS HA 1 15 PRO HG3 3.000 . 4.100 2.965 2.796 3.125 . 0 0 "[ . 1]" 1
83 1 12 CYS HA 1 25 ALA MB 3.000 . 4.100 4.074 3.870 4.146 0.046 2 0 "[ . 1]" 1
84 1 12 CYS HA 1 15 PRO HG2 2.600 . 3.500 2.353 2.140 2.527 . 0 0 "[ . 1]" 1
85 1 16 CYS HB2 1 23 PRO HA 3.000 . 4.100 3.635 3.175 3.942 . 0 0 "[ . 1]" 1
86 1 16 CYS HB3 1 23 PRO HA 3.400 . 4.800 4.635 4.254 4.843 0.043 5 0 "[ . 1]" 1
87 1 14 ARG HA 1 17 GLN QB 2.600 . 3.400 3.042 2.760 3.282 . 0 0 "[ . 1]" 1
88 1 20 THR HB 1 20 THR MG 2.200 . 2.800 2.137 2.135 2.140 . 0 0 "[ . 1]" 1
89 1 4 ILE MD 1 16 CYS HA 3.900 . 5.800 3.879 3.545 4.121 . 0 0 "[ . 1]" 1
90 1 20 THR MG 1 36 GLY HA3 2.800 . 3.800 3.020 2.675 3.595 . 0 0 "[ . 1]" 1
91 1 3 ALA HA 1 31 THR MG 3.300 . 4.600 2.621 2.078 3.134 . 0 0 "[ . 1]" 1
92 1 31 THR HB 1 31 THR MG 2.300 . 3.000 2.131 2.129 2.136 . 0 0 "[ . 1]" 1
93 1 17 GLN HG2 1 21 GLY HA2 3.300 . 4.700 4.214 3.921 4.689 . 0 0 "[ . 1]" 1
94 1 20 THR MG 1 36 GLY HA2 2.900 . 3.900 3.515 2.704 3.919 0.019 1 0 "[ . 1]" 1
95 1 3 ALA MB 1 4 ILE HA 3.300 . 4.600 4.356 4.312 4.386 . 0 0 "[ . 1]" 1
96 1 3 ALA MB 1 31 THR HB 2.900 . 3.900 3.872 3.399 4.019 0.119 5 0 "[ . 1]" 1
97 1 9 SER HA 1 25 ALA MB 3.400 . 4.800 4.587 4.295 4.827 0.027 6 0 "[ . 1]" 1
98 1 23 PRO HD3 1 23 PRO QG 2.400 . 2.800 2.215 2.210 2.222 . 0 0 "[ . 1]" 1
99 1 25 ALA MB 1 34 CYS HB3 3.300 . 4.700 3.340 3.037 3.613 . 0 0 "[ . 1]" 1
100 1 6 CYS HB2 1 11 ASP QB 1.900 . 2.400 2.378 2.206 2.491 0.091 2 0 "[ . 1]" 1
101 1 19 ARG HB2 1 19 ARG QD 2.600 . 3.400 2.447 2.347 3.037 . 0 0 "[ . 1]" 1
102 1 19 ARG HB3 1 19 ARG QD 2.700 . 3.600 2.871 2.515 2.989 . 0 0 "[ . 1]" 1
103 1 13 TYR HB3 1 23 PRO QB 2.800 . 3.800 2.756 2.211 3.090 . 0 0 "[ . 1]" 1
104 1 4 ILE MD 1 32 CYS HB2 2.900 . 3.900 2.672 2.507 2.937 . 0 0 "[ . 1]" 1
105 1 4 ILE MG 1 32 CYS HB2 2.700 . 3.600 2.630 2.314 2.776 . 0 0 "[ . 1]" 1
106 1 4 ILE MG 1 6 CYS HB3 3.000 . 4.100 3.399 3.242 3.562 . 0 0 "[ . 1]" 1
107 1 28 ILE MG 1 29 ASN HB3 2.900 . 6.000 4.766 4.511 5.062 . 0 0 "[ . 1]" 1
108 1 19 ARG QD 1 20 THR MG 3.100 . 4.100 3.996 3.903 4.045 . 0 0 "[ . 1]" 1
109 1 16 CYS HB2 1 25 ALA MB 2.400 . 3.100 2.316 2.148 2.493 . 0 0 "[ . 1]" 1
110 1 24 ASN HB3 1 26 LYS QG 2.100 . 6.000 5.354 5.110 5.601 . 0 0 "[ . 1]" 1
111 1 15 PRO HB2 1 19 ARG QD 2.700 . 3.600 3.187 3.033 3.555 . 0 0 "[ . 1]" 1
112 1 24 ASN HB3 1 35 TYR HB2 2.700 . 3.600 2.327 2.088 2.807 . 0 0 "[ . 1]" 1
113 1 4 ILE HB 1 32 CYS HB3 2.700 . 3.600 3.337 3.235 3.513 . 0 0 "[ . 1]" 1
114 1 12 CYS HB2 1 25 ALA MB 2.200 . 2.800 2.670 2.533 2.829 0.029 6 0 "[ . 1]" 1
115 1 17 GLN QB 1 17 GLN HG2 2.600 . 3.400 2.409 2.366 2.451 . 0 0 "[ . 1]" 1
116 1 1 ILE HB 1 1 ILE HG13 2.300 . 2.900 2.484 2.466 2.507 . 0 0 "[ . 1]" 1
117 1 26 LYS HB2 1 33 LYS HB3 2.500 . 3.300 3.013 2.357 3.374 0.074 5 0 "[ . 1]" 1
118 1 26 LYS HB2 1 26 LYS QG 2.600 . 3.500 2.323 2.244 2.401 . 0 0 "[ . 1]" 1
119 1 26 LYS QD 1 26 LYS HG3 2.400 . 3.100 2.131 2.127 2.132 . 0 0 "[ . 1]" 1
120 1 4 ILE MD 1 4 ILE HG13 2.200 . 2.800 2.121 2.120 2.125 . 0 0 "[ . 1]" 1
121 1 3 ALA MB 1 5 ARG QG 2.600 . 3.400 3.455 3.411 3.532 0.132 5 0 "[ . 1]" 1
122 1 19 ARG QG 1 20 THR MG 3.100 . 4.300 4.330 4.007 4.385 0.085 9 0 "[ . 1]" 1
123 1 4 ILE MG 1 15 PRO HB2 2.900 . 4.000 2.813 2.712 2.930 . 0 0 "[ . 1]" 1
124 1 1 ILE MD 1 1 ILE HG13 2.400 . 3.100 2.120 2.118 2.122 . 0 0 "[ . 1]" 1
125 1 28 ILE HG13 1 28 ILE MG 2.300 . 3.000 2.466 2.428 2.545 . 0 0 "[ . 1]" 1
126 1 28 ILE MG 1 31 THR MG 3.500 . 5.000 4.864 4.589 5.029 0.029 5 0 "[ . 1]" 1
127 1 25 ALA HA 1 34 CYS HA 2.600 . 3.400 2.459 2.272 2.626 . 0 0 "[ . 1]" 1
128 1 5 ARG HA 1 31 THR HA 2.500 . 3.300 2.992 2.680 3.230 . 0 0 "[ . 1]" 1
129 1 35 TYR HB2 1 35 TYR QD 2.600 . 3.500 2.369 2.290 2.532 . 0 0 "[ . 1]" 1
130 1 26 LYS QE 1 35 TYR QE 3.200 . 4.500 2.999 2.325 4.022 . 0 0 "[ . 1]" 1
131 1 26 LYS HB2 1 35 TYR QE 2.700 . 3.600 2.464 2.132 3.229 . 0 0 "[ . 1]" 1
132 1 25 ALA MB 1 35 TYR QE 4.000 . 6.000 4.902 4.600 5.239 . 0 0 "[ . 1]" 1
133 1 25 ALA HA 1 35 TYR QD 2.700 . 3.600 2.515 2.239 2.946 . 0 0 "[ . 1]" 1
134 1 35 TYR HA 1 35 TYR QD 2.700 . 3.600 2.805 2.387 3.101 . 0 0 "[ . 1]" 1
135 1 35 TYR HB3 1 35 TYR QD 2.700 . 3.600 2.443 2.291 2.597 . 0 0 "[ . 1]" 1
136 1 25 ALA MB 1 35 TYR QD 3.300 . 4.600 4.096 3.869 4.414 . 0 0 "[ . 1]" 1
137 1 13 TYR HA 1 13 TYR QD 2.200 . 2.800 1.947 1.840 2.059 . 0 0 "[ . 1]" 1
138 1 13 TYR QD 1 24 ASN HA 3.700 . 5.400 4.747 4.497 4.937 . 0 0 "[ . 1]" 1
139 1 13 TYR HB3 1 13 TYR QD 2.700 . 3.600 2.765 2.747 2.780 . 0 0 "[ . 1]" 1
140 1 13 TYR HB2 1 13 TYR QD 2.400 . 3.100 2.404 2.330 2.453 . 0 0 "[ . 1]" 1
141 1 13 TYR QD 1 23 PRO HB2 3.300 . 4.700 3.207 2.707 3.511 . 0 0 "[ . 1]" 1
142 1 13 TYR QD 1 25 ALA MB 2.500 . 3.300 2.747 2.351 3.135 . 0 0 "[ . 1]" 1
143 1 10 ARG HG2 1 13 TYR QD 3.600 . 5.200 3.572 2.900 3.931 . 0 0 "[ . 1]" 1
144 1 9 SER QB 1 13 TYR QE 2.800 . 3.800 3.234 3.077 3.692 . 0 0 "[ . 1]" 1
145 1 10 ARG HA 1 13 TYR QE 2.700 . 3.600 2.681 2.449 2.858 . 0 0 "[ . 1]" 1
146 1 13 TYR QE 1 25 ALA MB 2.800 . 3.800 3.541 3.135 3.822 0.022 9 0 "[ . 1]" 1
147 1 10 ARG HB3 1 13 TYR QE 2.800 . 3.800 3.685 3.467 3.869 0.069 6 0 "[ . 1]" 1
148 1 33 LYS HD2 1 35 TYR QE 3.100 . 4.300 3.104 2.474 4.748 0.448 5 0 "[ . 1]" 1
149 1 20 THR HB 1 36 GLY HA3 2.700 . 3.600 2.728 2.148 2.989 . 0 0 "[ . 1]" 1
150 1 16 CYS HB3 1 34 CYS HA 2.800 . 3.800 2.985 2.753 3.161 . 0 0 "[ . 1]" 1
151 1 6 CYS HB2 1 7 GLY HA3 2.800 . 6.000 4.748 4.615 4.919 . 0 0 "[ . 1]" 1
152 1 9 SER QB 1 27 CYS HB2 3.100 . 4.300 3.842 3.424 4.068 . 0 0 "[ . 1]" 1
153 1 9 SER HA 1 27 CYS HB2 2.200 . 2.800 2.362 2.004 2.619 . 0 0 "[ . 1]" 1
154 1 9 SER HA 1 27 CYS HB3 2.800 . 3.800 3.240 2.731 3.623 . 0 0 "[ . 1]" 1
155 1 6 CYS HB2 1 27 CYS HB2 2.500 . 3.300 3.068 2.930 3.210 . 0 0 "[ . 1]" 1
156 1 37 CYS QB 1 38 SER HB2 2.600 . 6.000 5.421 3.859 6.205 0.205 8 0 "[ . 1]" 1
157 1 9 SER QB 1 27 CYS HB3 2.900 . 3.900 3.748 3.230 3.939 0.039 4 0 "[ . 1]" 1
158 1 23 PRO HD2 1 23 PRO QG 2.400 . 3.100 2.179 2.173 2.183 . 0 0 "[ . 1]" 1
159 1 9 SER QB 1 25 ALA MB 4.700 . 6.000 4.611 4.340 5.448 . 0 0 "[ . 1]" 1
160 1 17 GLN HA 1 17 GLN HG2 2.400 . 3.100 2.666 2.371 2.896 . 0 0 "[ . 1]" 1
161 1 28 ILE MG 1 29 ASN HB2 2.700 . 3.600 3.233 2.948 3.530 . 0 0 "[ . 1]" 1
162 1 4 ILE MG 1 12 CYS HB3 3.200 . 6.000 4.525 4.473 4.608 . 0 0 "[ . 1]" 1
163 1 4 ILE MG 1 19 ARG QD 3.900 . 5.800 4.563 4.407 4.963 . 0 0 "[ . 1]" 1
164 1 1 ILE MD 1 33 LYS HB3 2.500 . 6.000 5.222 4.079 6.713 0.713 1 1 "[+ . 1]" 1
165 1 4 ILE MG 1 12 CYS HB2 3.700 . 5.400 5.517 5.441 5.557 0.157 10 0 "[ . 1]" 1
166 1 28 ILE MG 1 33 LYS HB2 2.200 . 2.800 2.127 1.765 2.531 . 0 0 "[ . 1]" 1
167 1 26 LYS QD 1 33 LYS HG3 2.500 . 6.000 5.497 4.134 6.019 0.019 6 0 "[ . 1]" 1
168 1 3 ALA MB 1 31 THR MG 2.400 . 3.100 2.248 1.955 2.569 . 0 0 "[ . 1]" 1
169 1 4 ILE MD 1 4 ILE MG 2.600 . 3.400 1.920 1.862 1.954 . 0 0 "[ . 1]" 1
170 1 30 LYS HB2 1 30 LYS QD 2.500 . 3.300 2.972 2.338 3.316 0.016 4 0 "[ . 1]" 1
171 1 15 PRO HB2 1 15 PRO HG2 2.200 . 2.800 2.298 2.276 2.316 . 0 0 "[ . 1]" 1
172 1 14 ARG HB3 1 14 ARG QD 2.400 . 6.000 2.323 2.131 3.314 . 0 0 "[ . 1]" 1
173 1 5 ARG HD2 1 30 LYS QD 2.400 . 3.100 2.597 1.797 2.994 . 0 0 "[ . 1]" 1
174 1 14 ARG QD 1 19 ARG HG2 2.400 . 6.000 5.737 5.418 7.050 1.050 10 1 "[ . +]" 1
175 1 30 LYS HB3 1 30 LYS QD 3.200 . 4.500 2.453 2.224 3.501 . 0 0 "[ . 1]" 1
176 1 2 GLU HA 1 2 GLU HB3 2.800 . 3.800 2.470 2.345 3.025 . 0 0 "[ . 1]" 1
177 1 16 CYS HB3 1 34 CYS HB3 2.600 . 3.500 1.701 1.664 1.754 0.036 8 0 "[ . 1]" 1
178 1 16 CYS HB2 1 34 CYS HB3 2.500 . 3.300 3.383 3.360 3.411 0.111 6 0 "[ . 1]" 1
179 1 16 CYS HB3 1 34 CYS HB2 2.900 . 4.000 3.397 3.358 3.426 . 0 0 "[ . 1]" 1
180 1 15 PRO HA 1 15 PRO HD3 2.800 . 3.800 3.415 3.338 3.508 . 0 0 "[ . 1]" 1
181 1 15 PRO HD3 1 15 PRO HG3 2.200 . 2.800 2.310 2.304 2.320 . 0 0 "[ . 1]" 1
182 1 18 LYS HA 1 18 LYS HG3 3.200 . 4.500 3.039 2.408 3.757 . 0 0 "[ . 1]" 1
183 1 25 ALA MB 1 26 LYS QE 2.400 . 6.000 6.014 5.796 6.197 0.197 2 0 "[ . 1]" 1
184 1 14 ARG HB2 1 14 ARG QD 3.000 . 4.100 3.128 2.399 3.284 . 0 0 "[ . 1]" 1
185 1 10 ARG HB2 1 13 TYR QE 2.800 . 6.000 4.608 4.534 4.734 . 0 0 "[ . 1]" 1
186 1 15 PRO HA 1 18 LYS QB 2.600 . 3.400 3.126 2.723 3.365 . 0 0 "[ . 1]" 1
187 1 17 GLN HA 1 23 PRO HA 2.800 . 3.800 2.920 2.724 3.102 . 0 0 "[ . 1]" 1
188 1 13 TYR HB2 1 23 PRO QB 2.600 . 6.000 4.246 3.669 4.570 . 0 0 "[ . 1]" 1
189 1 26 LYS HB2 1 28 ILE MG 2.900 . 4.000 3.639 2.829 4.006 0.006 6 0 "[ . 1]" 1
190 1 29 ASN H 1 30 LYS H 2.600 . 3.400 2.654 2.537 2.850 . 0 0 "[ . 1]" 1
191 1 26 LYS H 1 33 LYS H 2.800 . 3.800 2.825 2.489 3.049 . 0 0 "[ . 1]" 1
192 1 7 GLY H 1 8 GLY H 2.200 . 2.800 2.504 2.232 2.816 0.016 2 0 "[ . 1]" 1
193 1 9 SER H 1 10 ARG H 2.700 . 3.600 2.552 2.430 2.668 . 0 0 "[ . 1]" 1
194 1 33 LYS H 1 34 CYS H 3.600 . 5.200 3.986 3.805 4.099 . 0 0 "[ . 1]" 1
195 1 28 ILE H 1 33 LYS H 3.400 . 4.800 3.304 3.079 3.660 . 0 0 "[ . 1]" 1
196 1 6 CYS H 1 32 CYS H 3.900 . 5.800 4.491 4.169 4.786 . 0 0 "[ . 1]" 1
197 1 31 THR H 1 32 CYS H 3.800 . 5.600 4.266 4.134 4.345 . 0 0 "[ . 1]" 1
198 1 28 ILE H 1 31 THR H 2.700 . 3.600 3.396 3.074 3.559 . 0 0 "[ . 1]" 1
199 1 17 GLN H 1 18 LYS H 2.600 . 3.400 2.583 2.501 2.645 . 0 0 "[ . 1]" 1
200 1 2 GLU H 1 3 ALA H 3.800 . 5.600 3.908 2.593 4.602 . 0 0 "[ . 1]" 1
201 1 34 CYS H 1 35 TYR H 3.600 . 5.200 4.405 4.238 4.555 . 0 0 "[ . 1]" 1
202 1 30 LYS H 1 31 THR H 2.800 . 3.800 2.646 2.574 2.713 . 0 0 "[ . 1]" 1
203 1 10 ARG H 1 12 CYS H 3.800 . 5.600 4.007 3.895 4.089 . 0 0 "[ . 1]" 1
204 1 10 ARG H 1 11 ASP H 2.600 . 3.500 2.526 2.470 2.588 . 0 0 "[ . 1]" 1
205 1 10 ARG H 1 13 TYR QE 3.700 . 5.400 4.406 4.082 4.550 . 0 0 "[ . 1]" 1
206 1 19 ARG H 1 21 GLY H 3.400 . 4.800 3.850 3.626 4.067 . 0 0 "[ . 1]" 1
207 1 35 TYR H 1 35 TYR QD 3.100 . 4.300 2.598 2.145 3.214 . 0 0 "[ . 1]" 1
208 1 13 TYR QE 1 25 ALA H 2.700 . 3.600 3.039 2.779 3.289 . 0 0 "[ . 1]" 1
209 1 18 LYS H 1 19 ARG H 2.500 . 3.300 2.523 2.399 2.646 . 0 0 "[ . 1]" 1
210 1 13 TYR QD 1 25 ALA H 2.800 . 3.800 3.658 3.401 3.861 0.061 1 0 "[ . 1]" 1
211 1 24 ASN H 1 25 ALA H 3.500 . 5.000 4.284 4.191 4.351 . 0 0 "[ . 1]" 1
212 1 25 ALA H 1 35 TYR QD 3.000 . 6.000 3.902 3.488 4.480 . 0 0 "[ . 1]" 1
213 1 5 ARG H 1 6 CYS H 4.000 . 6.000 4.553 4.478 4.597 . 0 0 "[ . 1]" 1
214 1 8 GLY H 1 11 ASP H 3.200 . 4.500 4.025 3.446 4.353 . 0 0 "[ . 1]" 1
215 1 11 ASP H 1 12 CYS H 2.400 . 3.100 2.248 2.154 2.358 . 0 0 "[ . 1]" 1
216 1 6 CYS H 1 31 THR H 3.300 . 6.000 4.876 4.512 5.124 . 0 0 "[ . 1]" 1
217 1 12 CYS H 1 13 TYR H 2.400 . 3.100 2.161 2.071 2.281 . 0 0 "[ . 1]" 1
218 1 13 TYR H 1 13 TYR QD 3.100 . 4.300 3.062 2.882 3.168 . 0 0 "[ . 1]" 1
219 1 11 ASP H 1 13 TYR H 3.200 . 4.500 3.951 3.884 4.147 . 0 0 "[ . 1]" 1
220 1 28 ILE H 1 29 ASN H 3.600 . 5.200 4.423 4.305 4.498 . 0 0 "[ . 1]" 1
221 1 35 TYR H 1 36 GLY H 2.500 . 3.300 2.254 1.939 2.545 . 0 0 "[ . 1]" 1
222 1 16 CYS H 1 17 GLN H 2.400 . 3.100 2.672 2.631 2.741 . 0 0 "[ . 1]" 1
223 1 19 ARG H 1 20 THR H 2.500 . 3.300 2.584 2.405 2.783 . 0 0 "[ . 1]" 1
224 1 6 CYS H 1 7 GLY H 3.800 . 5.600 4.393 4.214 4.467 . 0 0 "[ . 1]" 1
225 1 17 GLN H 1 21 GLY H 4.600 . 6.000 5.241 5.087 5.346 . 0 0 "[ . 1]" 1
226 1 4 ILE H 1 32 CYS H 3.200 . 4.500 3.365 3.034 3.664 . 0 0 "[ . 1]" 1
227 1 37 CYS H 1 38 SER H 2.800 . 3.800 3.089 2.092 3.879 0.079 5 0 "[ . 1]" 1
228 1 9 SER H 1 27 CYS H 3.500 . 5.000 4.392 3.973 4.876 . 0 0 "[ . 1]" 1
229 1 14 ARG H 1 16 CYS H 5.000 . 6.000 4.645 4.520 4.746 . 0 0 "[ . 1]" 1
230 1 22 CYS H 1 37 CYS H 3.500 . 5.000 4.359 3.328 5.010 0.010 5 0 "[ . 1]" 1
231 1 13 TYR H 1 14 ARG H 2.700 . 3.600 2.850 2.744 2.918 . 0 0 "[ . 1]" 1
232 1 26 LYS H 1 35 TYR QD 3.100 . 4.300 3.585 3.249 4.051 . 0 0 "[ . 1]" 1
233 1 26 LYS H 1 35 TYR QE 3.000 . 4.100 3.122 2.681 3.798 . 0 0 "[ . 1]" 1
234 1 12 CYS H 1 13 TYR QD 3.600 . 5.200 4.287 4.088 4.409 . 0 0 "[ . 1]" 1
235 1 34 CYS HA 1 36 GLY H 3.500 . 5.000 3.651 3.366 3.946 . 0 0 "[ . 1]" 1
236 1 35 TYR HA 1 36 GLY H 3.000 . 4.100 3.492 3.435 3.528 . 0 0 "[ . 1]" 1
237 1 36 GLY H 1 36 GLY HA3 2.500 . 3.300 2.833 2.785 2.904 . 0 0 "[ . 1]" 1
238 1 36 GLY H 1 36 GLY HA2 2.200 . 2.800 2.302 2.287 2.333 . 0 0 "[ . 1]" 1
239 1 34 CYS HB3 1 36 GLY H 2.900 . 3.900 3.781 3.503 3.967 0.067 7 0 "[ . 1]" 1
240 1 29 ASN H 1 29 ASN HA 2.700 . 3.600 2.273 2.262 2.281 . 0 0 "[ . 1]" 1
241 1 6 CYS HA 1 7 GLY H 2.400 . 3.100 2.256 2.157 2.359 . 0 0 "[ . 1]" 1
242 1 32 CYS HA 1 33 LYS H 2.500 . 3.300 2.103 2.080 2.123 . 0 0 "[ . 1]" 1
243 1 13 TYR HA 1 14 ARG H 3.200 . 4.500 3.586 3.565 3.607 . 0 0 "[ . 1]" 1
244 1 13 TYR HA 1 17 GLN H 3.500 . 5.000 3.443 3.301 3.549 . 0 0 "[ . 1]" 1
245 1 34 CYS H 1 34 CYS HA 2.500 . 3.300 2.861 2.835 2.888 . 0 0 "[ . 1]" 1
246 1 32 CYS HA 1 34 CYS H 3.000 . 6.000 5.036 4.746 5.199 . 0 0 "[ . 1]" 1
247 1 33 LYS HA 1 34 CYS H 2.500 . 3.300 2.236 2.178 2.283 . 0 0 "[ . 1]" 1
248 1 3 ALA HA 1 4 ILE H 2.300 . 3.000 2.337 2.166 2.505 . 0 0 "[ . 1]" 1
249 1 14 ARG HA 1 17 GLN H 3.000 . 4.100 4.003 3.861 4.131 0.031 2 0 "[ . 1]" 1
250 1 17 GLN H 1 23 PRO HA 2.800 . 3.800 3.291 2.979 3.525 . 0 0 "[ . 1]" 1
251 1 20 THR HB 1 37 CYS H 3.100 . 4.300 3.476 3.001 4.143 . 0 0 "[ . 1]" 1
252 1 36 GLY HA3 1 37 CYS H 2.000 . 2.500 2.285 2.129 2.681 0.181 7 0 "[ . 1]" 1
253 1 28 ILE H 1 28 ILE HA 2.400 . 3.100 2.936 2.892 2.947 . 0 0 "[ . 1]" 1
254 1 31 THR HB 1 32 CYS H 2.900 . 4.000 3.217 3.006 3.372 . 0 0 "[ . 1]" 1
255 1 17 GLN H 1 17 GLN HA 2.700 . 3.600 2.839 2.824 2.855 . 0 0 "[ . 1]" 1
256 1 1 ILE HA 1 2 GLU H 2.500 . 3.300 2.427 2.111 3.435 0.135 2 0 "[ . 1]" 1
257 1 9 SER HA 1 10 ARG H 3.100 . 4.300 3.491 3.472 3.505 . 0 0 "[ . 1]" 1
258 1 30 LYS H 1 30 LYS HA 2.300 . 2.900 2.262 2.253 2.271 . 0 0 "[ . 1]" 1
259 1 4 ILE H 1 4 ILE HA 2.700 . 3.600 2.879 2.870 2.886 . 0 0 "[ . 1]" 1
260 1 2 GLU HA 1 3 ALA H 2.200 . 2.800 2.438 2.137 2.856 0.056 8 0 "[ . 1]" 1
261 1 29 ASN HA 1 30 LYS H 2.900 . 4.000 2.848 2.702 2.926 . 0 0 "[ . 1]" 1
262 1 8 GLY HA2 1 10 ARG H 3.400 . 4.800 4.167 4.006 4.327 . 0 0 "[ . 1]" 1
263 1 9 SER QB 1 10 ARG H 2.900 . 3.900 3.261 2.788 3.482 . 0 0 "[ . 1]" 1
264 1 8 GLY HA3 1 10 ARG H 3.000 . 4.100 3.318 3.244 3.438 . 0 0 "[ . 1]" 1
265 1 16 CYS H 1 16 CYS HB3 2.800 . 3.800 3.601 3.592 3.612 . 0 0 "[ . 1]" 1
266 1 15 PRO HD2 1 16 CYS H 2.700 . 3.600 3.207 3.002 3.388 . 0 0 "[ . 1]" 1
267 1 21 GLY H 1 21 GLY HA2 2.100 . 2.700 2.433 2.337 2.520 . 0 0 "[ . 1]" 1
268 1 17 GLN HA 1 18 LYS H 3.100 . 4.300 3.529 3.495 3.548 . 0 0 "[ . 1]" 1
269 1 18 LYS H 1 18 LYS HA 2.700 . 3.600 2.843 2.814 2.882 . 0 0 "[ . 1]" 1
270 1 35 TYR H 1 35 TYR HA 2.700 . 3.600 2.900 2.835 2.949 . 0 0 "[ . 1]" 1
271 1 13 TYR HA 1 16 CYS H 3.000 . 4.200 4.016 3.901 4.142 . 0 0 "[ . 1]" 1
272 1 34 CYS HA 1 35 TYR H 2.700 . 3.600 2.162 2.136 2.201 . 0 0 "[ . 1]" 1
273 1 25 ALA HA 1 35 TYR H 2.500 . 3.300 2.592 2.322 2.797 . 0 0 "[ . 1]" 1
274 1 24 ASN HA 1 25 ALA H 2.000 . 2.500 2.168 2.137 2.193 . 0 0 "[ . 1]" 1
275 1 14 ARG HA 1 18 LYS H 3.700 . 5.400 3.946 3.730 4.079 . 0 0 "[ . 1]" 1
276 1 26 LYS H 1 34 CYS HA 3.300 . 4.700 3.832 3.638 4.162 . 0 0 "[ . 1]" 1
277 1 25 ALA H 1 25 ALA HA 2.700 . 3.600 2.892 2.874 2.906 . 0 0 "[ . 1]" 1
278 1 7 GLY H 1 7 GLY HA2 2.300 . 3.000 2.947 2.890 2.961 . 0 0 "[ . 1]" 1
279 1 9 SER H 1 9 SER HA 2.700 . 3.600 2.833 2.795 2.863 . 0 0 "[ . 1]" 1
280 1 14 ARG H 1 15 PRO HD3 2.700 . 3.600 3.528 3.485 3.578 . 0 0 "[ . 1]" 1
281 1 7 GLY H 1 7 GLY HA3 2.400 . 3.100 2.430 2.321 2.474 . 0 0 "[ . 1]" 1
282 1 14 ARG H 1 14 ARG HA 2.600 . 3.400 2.761 2.738 2.782 . 0 0 "[ . 1]" 1
283 1 31 THR HA 1 32 CYS H 2.200 . 2.800 2.148 2.124 2.179 . 0 0 "[ . 1]" 1
284 1 27 CYS HA 1 28 ILE H 2.200 . 2.800 2.302 2.189 2.448 . 0 0 "[ . 1]" 1
285 1 8 GLY HA3 1 9 SER H 2.400 . 3.100 2.784 2.612 2.967 . 0 0 "[ . 1]" 1
286 1 9 SER H 1 9 SER QB 2.300 . 3.000 2.572 2.272 2.766 . 0 0 "[ . 1]" 1
287 1 36 GLY HA2 1 37 CYS H 2.500 . 3.300 2.916 2.377 3.187 . 0 0 "[ . 1]" 1
288 1 33 LYS H 1 33 LYS HA 2.700 . 3.600 2.930 2.925 2.936 . 0 0 "[ . 1]" 1
289 1 22 CYS H 1 36 GLY HA2 3.300 . 4.700 3.412 3.265 3.904 . 0 0 "[ . 1]" 1
290 1 19 ARG HA 1 20 THR H 3.200 . 4.500 3.557 3.517 3.575 . 0 0 "[ . 1]" 1
291 1 15 PRO HA 1 16 CYS H 3.000 . 4.100 3.594 3.587 3.605 . 0 0 "[ . 1]" 1
292 1 38 SER H 1 38 SER HA 2.600 . 3.400 2.770 2.255 2.938 . 0 0 "[ . 1]" 1
293 1 12 CYS HA 1 16 CYS H 3.200 . 4.400 3.986 3.788 4.093 . 0 0 "[ . 1]" 1
294 1 37 CYS HA 1 38 SER H 2.200 . 2.800 2.543 2.126 2.910 0.110 8 0 "[ . 1]" 1
295 1 32 CYS H 1 32 CYS HB3 2.800 . 3.800 3.580 3.566 3.590 . 0 0 "[ . 1]" 1
296 1 6 CYS HB2 1 7 GLY H 2.600 . 3.500 2.787 2.529 3.274 . 0 0 "[ . 1]" 1
297 1 13 TYR HB3 1 14 ARG H 2.800 . 3.800 3.435 3.271 3.585 . 0 0 "[ . 1]" 1
298 1 16 CYS HB2 1 17 GLN H 2.800 . 3.800 2.771 2.680 2.826 . 0 0 "[ . 1]" 1
299 1 37 CYS H 1 37 CYS QB 2.300 . 3.000 2.684 2.416 3.025 0.025 10 0 "[ . 1]" 1
300 1 32 CYS H 1 32 CYS HB2 2.400 . 3.100 2.431 2.387 2.473 . 0 0 "[ . 1]" 1
301 1 34 CYS H 1 34 CYS HB2 2.500 . 3.300 2.749 2.704 2.798 . 0 0 "[ . 1]" 1
302 1 35 TYR H 1 35 TYR HB2 2.500 . 3.300 2.461 2.333 2.574 . 0 0 "[ . 1]" 1
303 1 27 CYS H 1 27 CYS HB3 2.300 . 3.000 2.497 2.444 2.539 . 0 0 "[ . 1]" 1
304 1 16 CYS H 1 16 CYS HB2 2.300 . 3.000 2.583 2.557 2.612 . 0 0 "[ . 1]" 1
305 1 37 CYS QB 1 38 SER H 3.100 . 4.300 3.789 3.504 3.957 . 0 0 "[ . 1]" 1
306 1 28 ILE MG 1 29 ASN H 2.800 . 3.800 3.858 3.664 3.994 0.194 4 0 "[ . 1]" 1
307 1 4 ILE HB 1 32 CYS H 2.800 . 3.800 2.631 2.383 2.933 . 0 0 "[ . 1]" 1
308 1 28 ILE H 1 28 ILE HG13 2.900 . 6.000 4.508 4.426 4.937 . 0 0 "[ . 1]" 1
309 1 31 THR MG 1 32 CYS H 3.100 . 4.300 3.770 3.598 3.889 . 0 0 "[ . 1]" 1
310 1 2 GLU H 1 2 GLU HB2 2.900 . 4.000 3.403 2.464 3.711 . 0 0 "[ . 1]" 1
311 1 33 LYS HB3 1 34 CYS H 3.200 . 4.500 4.271 4.145 4.331 . 0 0 "[ . 1]" 1
312 1 4 ILE H 1 4 ILE HG13 3.100 . 4.300 2.264 2.145 2.352 . 0 0 "[ . 1]" 1
313 1 4 ILE H 1 31 THR MG 3.500 . 5.000 3.751 3.448 4.096 . 0 0 "[ . 1]" 1
314 1 3 ALA MB 1 4 ILE H 2.800 . 3.800 3.630 3.465 3.702 . 0 0 "[ . 1]" 1
315 1 4 ILE H 1 4 ILE HG12 2.900 . 3.900 3.514 3.427 3.587 . 0 0 "[ . 1]" 1
316 1 28 ILE H 1 28 ILE HB 2.500 . 3.300 2.930 2.687 3.188 . 0 0 "[ . 1]" 1
317 1 10 ARG H 1 10 ARG HB3 2.600 . 6.000 3.593 3.571 3.622 . 0 0 "[ . 1]" 1
318 1 3 ALA H 1 3 ALA MB 2.300 . 3.000 2.498 2.255 2.849 . 0 0 "[ . 1]" 1
319 1 26 LYS QD 1 27 CYS H 4.300 . 6.000 4.878 4.332 5.380 . 0 0 "[ . 1]" 1
320 1 20 THR H 1 20 THR MG 2.500 . 3.300 2.371 2.212 2.547 . 0 0 "[ . 1]" 1
321 1 26 LYS QG 1 27 CYS H 3.200 . 4.500 3.984 3.796 4.214 . 0 0 "[ . 1]" 1
322 1 30 LYS H 1 30 LYS QG 3.300 . 4.700 3.828 3.121 4.538 . 0 0 "[ . 1]" 1
323 1 15 PRO HB2 1 16 CYS H 2.500 . 3.300 2.645 2.494 2.862 . 0 0 "[ . 1]" 1
324 1 2 GLU HB3 1 3 ALA H 3.900 . 5.800 4.179 3.602 4.615 . 0 0 "[ . 1]" 1
325 1 15 PRO HG2 1 16 CYS H 2.700 . 3.600 2.178 2.072 2.348 . 0 0 "[ . 1]" 1
326 1 15 PRO HB3 1 16 CYS H 3.000 . 4.100 3.860 3.811 3.941 . 0 0 "[ . 1]" 1
327 1 27 CYS H 1 27 CYS HB2 2.600 . 3.400 2.725 2.677 2.866 . 0 0 "[ . 1]" 1
328 1 25 ALA MB 1 35 TYR H 3.100 . 4.300 3.380 3.203 3.578 . 0 0 "[ . 1]" 1
329 1 19 ARG HB2 1 20 THR H 2.300 . 3.000 2.517 2.221 2.788 . 0 0 "[ . 1]" 1
330 1 25 ALA MB 1 26 LYS H 2.500 . 3.300 2.705 2.484 2.867 . 0 0 "[ . 1]" 1
331 1 4 ILE HG13 1 5 ARG H 4.300 . 6.000 5.105 5.089 5.131 . 0 0 "[ . 1]" 1
332 1 29 ASN H 1 31 THR H 4.300 . 6.000 4.106 4.023 4.178 . 0 0 "[ . 1]" 1
333 1 20 THR H 1 21 GLY HA2 3.300 . 4.700 4.567 4.410 4.660 . 0 0 "[ . 1]" 1
334 1 15 PRO HA 1 18 LYS H 3.100 . 4.300 3.910 3.712 3.990 . 0 0 "[ . 1]" 1
335 1 20 THR H 1 20 THR HA 2.300 . 3.000 2.925 2.909 2.947 . 0 0 "[ . 1]" 1
336 1 2 GLU HB2 1 3 ALA H 4.600 . 6.000 3.580 2.273 4.401 . 0 0 "[ . 1]" 1
337 1 6 CYS H 1 31 THR HA 3.200 . 4.500 3.741 3.296 4.205 . 0 0 "[ . 1]" 1
338 1 31 THR H 1 31 THR HA 2.600 . 3.400 2.932 2.914 2.944 . 0 0 "[ . 1]" 1
339 1 6 CYS H 1 30 LYS HA 2.900 . 3.900 3.592 3.345 3.881 . 0 0 "[ . 1]" 1
340 1 8 GLY H 1 8 GLY HA2 2.700 . 3.600 2.719 2.607 2.916 . 0 0 "[ . 1]" 1
341 1 11 ASP HA 1 12 CYS H 3.600 . 5.200 3.290 3.231 3.349 . 0 0 "[ . 1]" 1
342 1 31 THR H 1 31 THR HB 3.200 . 4.500 3.796 3.734 3.859 . 0 0 "[ . 1]" 1
343 1 30 LYS HA 1 31 THR H 2.800 . 3.800 3.012 2.893 3.140 . 0 0 "[ . 1]" 1
344 1 9 SER HA 1 12 CYS H 3.200 . 4.500 3.496 3.205 3.669 . 0 0 "[ . 1]" 1
345 1 7 GLY HA2 1 8 GLY H 2.700 . 3.600 3.014 2.806 3.455 . 0 0 "[ . 1]" 1
346 1 8 GLY H 1 8 GLY HA3 2.500 . 3.300 2.849 2.633 2.927 . 0 0 "[ . 1]" 1
347 1 6 CYS HB2 1 8 GLY H 2.500 . 3.300 2.201 2.017 2.646 . 0 0 "[ . 1]" 1
348 1 8 GLY H 1 11 ASP QB 2.700 . 3.600 2.622 1.913 2.973 . 0 0 "[ . 1]" 1
349 1 11 ASP QB 1 12 CYS H . . 3.600 3.236 3.110 3.357 . 0 0 "[ . 1]" 1
350 1 6 CYS H 1 30 LYS HB3 4.200 . 6.000 4.538 4.092 5.255 . 0 0 "[ . 1]" 1
351 1 5 ARG HB2 1 6 CYS H 3.200 . 4.500 4.195 4.063 4.333 . 0 0 "[ . 1]" 1
352 1 8 GLY H 1 27 CYS HB2 3.800 . 5.600 3.538 3.205 4.536 . 0 0 "[ . 1]" 1
353 1 24 ASN HB3 1 24 ASN HD21 2.700 . 3.600 2.580 2.182 2.966 . 0 0 "[ . 1]" 1
354 1 18 LYS HA 1 19 ARG H 3.100 . 4.300 3.501 3.440 3.544 . 0 0 "[ . 1]" 1
355 1 16 CYS HA 1 19 ARG H 2.900 . 4.000 3.415 3.274 3.650 . 0 0 "[ . 1]" 1
356 1 19 ARG H 1 19 ARG HB2 2.400 . 3.100 2.484 2.429 2.562 . 0 0 "[ . 1]" 1
357 1 19 ARG H 1 19 ARG HG3 3.400 . 4.800 2.338 2.171 2.456 . 0 0 "[ . 1]" 1
358 1 29 ASN HB2 1 29 ASN HD21 3.100 . 4.300 2.204 2.167 2.242 . 0 0 "[ . 1]" 1
359 1 9 SER HA 1 11 ASP H 3.200 . 4.400 3.600 3.510 3.704 . 0 0 "[ . 1]" 1
360 1 10 ARG QG 1 11 ASP H 3.100 . 4.300 4.215 4.071 4.332 0.032 8 0 "[ . 1]" 1
361 1 19 ARG HB2 1 19 ARG HE 2.700 . 3.600 3.020 1.784 3.630 0.030 6 0 "[ . 1]" 1
362 1 10 ARG HE 1 10 ARG QG 3.800 . 5.600 2.675 2.308 2.829 . 0 0 "[ . 1]" 1
363 1 12 CYS HB2 1 13 TYR QD 2.900 . 3.900 3.824 3.609 4.004 0.104 10 0 "[ . 1]" 1
364 1 13 TYR QD 1 23 PRO HA 3.100 . 4.300 3.737 3.522 3.969 . 0 0 "[ . 1]" 1
365 1 14 ARG HA 1 14 ARG HE 3.800 . 5.600 4.831 4.028 5.323 . 0 0 "[ . 1]" 1
366 1 23 PRO HA 1 24 ASN H 3.100 . 4.300 3.294 3.236 3.345 . 0 0 "[ . 1]" 1
367 1 24 ASN H 1 24 ASN HA 3.000 . 4.100 2.804 2.769 2.826 . 0 0 "[ . 1]" 1
368 1 23 PRO HD3 1 24 ASN H 3.500 . 5.000 3.935 3.895 3.999 . 0 0 "[ . 1]" 1
369 1 24 ASN H 1 24 ASN HB3 2.700 . 3.600 3.606 3.596 3.617 0.017 3 0 "[ . 1]" 1
370 1 14 ARG HE 1 18 LYS QB 4.300 . 6.000 4.196 3.351 4.774 . 0 0 "[ . 1]" 1
371 1 24 ASN HB3 1 35 TYR QD 3.000 . 4.100 3.371 3.008 3.861 . 0 0 "[ . 1]" 1
372 1 24 ASN HB3 1 24 ASN HD22 3.100 . 4.300 3.631 3.462 3.799 . 0 0 "[ . 1]" 1
373 1 13 TYR H 1 13 TYR HB2 2.300 . 3.000 2.541 2.487 2.605 . 0 0 "[ . 1]" 1
374 1 13 TYR H 1 15 PRO HD2 3.200 . 4.500 3.499 3.340 3.615 . 0 0 "[ . 1]" 1
375 1 12 CYS HA 1 13 TYR H 3.200 . 4.500 3.405 3.344 3.470 . 0 0 "[ . 1]" 1
376 1 13 TYR H 1 13 TYR HA 2.600 . 3.400 2.811 2.799 2.835 . 0 0 "[ . 1]" 1
377 1 12 CYS HB2 1 13 TYR QE 3.500 . 5.000 4.368 4.008 4.618 . 0 0 "[ . 1]" 1
378 1 13 TYR QE 1 24 ASN HA 3.200 . 4.400 4.288 4.091 4.429 0.029 4 0 "[ . 1]" 1
379 1 25 ALA HA 1 35 TYR QE 3.000 . 4.100 3.701 3.356 4.134 0.034 1 0 "[ . 1]" 1
380 1 26 LYS HD3 1 35 TYR QE 2.900 . 3.900 3.767 3.555 4.293 0.393 6 0 "[ . 1]" 1
381 1 28 ILE MG 1 35 TYR QE 3.400 . 6.000 4.861 4.724 5.123 . 0 0 "[ . 1]" 1
382 1 33 LYS HG3 1 35 TYR QE 4.300 . 6.000 4.047 3.616 4.334 . 0 0 "[ . 1]" 1
383 1 29 ASN HA 1 31 THR H 3.600 . 5.300 4.352 4.226 4.473 . 0 0 "[ . 1]" 1
384 1 34 CYS HA 1 35 TYR QD 3.500 . 5.000 3.942 3.449 4.340 . 0 0 "[ . 1]" 1
385 1 24 ASN HA 1 35 TYR QD 4.500 . 6.000 4.438 4.052 5.048 . 0 0 "[ . 1]" 1
386 1 10 ARG QD 1 13 TYR QE 4.100 . 6.000 3.829 3.259 4.133 . 0 0 "[ . 1]" 1
387 1 24 ASN HA 1 24 ASN HD22 3.600 . 5.200 4.576 4.429 4.673 . 0 0 "[ . 1]" 1
388 1 24 ASN HB2 1 24 ASN HD22 3.900 . 5.800 3.618 3.461 3.795 . 0 0 "[ . 1]" 1
389 1 13 TYR H 1 14 ARG HA 4.800 . 6.000 5.372 5.301 5.423 . 0 0 "[ . 1]" 1
390 1 13 TYR QE 1 25 ALA HA 5.100 . 6.000 5.344 4.980 5.743 . 0 0 "[ . 1]" 1
391 1 24 ASN HD22 1 35 TYR HB2 4.400 . 6.000 5.371 5.103 5.556 . 0 0 "[ . 1]" 1
392 1 33 LYS HE3 1 35 TYR QE 3.400 . 4.800 3.798 2.746 4.570 . 0 0 "[ . 1]" 1
393 1 33 LYS HE2 1 35 TYR QE 3.700 . 5.400 4.052 2.064 5.245 . 0 0 "[ . 1]" 1
394 1 35 TYR HB3 1 36 GLY H 3.000 . 4.100 3.743 3.496 3.996 . 0 0 "[ . 1]" 1
395 1 16 CYS HB3 1 17 GLN H 3.000 . 4.200 3.850 3.781 3.901 . 0 0 "[ . 1]" 1
396 1 14 ARG H 1 15 PRO HD2 2.400 . 3.100 2.311 2.234 2.390 . 0 0 "[ . 1]" 1
397 1 34 CYS H 1 34 CYS HB3 2.900 . 4.000 3.593 3.569 3.621 . 0 0 "[ . 1]" 1
398 1 9 SER HA 1 27 CYS H 2.700 . 3.600 2.908 2.561 3.234 . 0 0 "[ . 1]" 1
399 1 35 TYR H 1 35 TYR HB3 2.900 . 4.000 3.637 3.583 3.708 . 0 0 "[ . 1]" 1
400 1 22 CYS H 1 22 CYS HB3 2.900 . 4.000 3.713 2.825 3.858 . 0 0 "[ . 1]" 1
401 1 24 ASN HD21 1 35 TYR HB3 3.300 . 4.700 4.446 3.954 4.687 . 0 0 "[ . 1]" 1
402 1 4 ILE HA 1 5 ARG H 2.200 . 2.800 2.164 2.129 2.202 . 0 0 "[ . 1]" 1
403 1 16 CYS HB3 1 35 TYR H 3.900 . 5.800 4.274 3.726 4.624 . 0 0 "[ . 1]" 1
404 1 6 CYS HB2 1 12 CYS H 3.300 . 4.700 4.421 4.110 4.619 . 0 0 "[ . 1]" 1
405 1 9 SER HA 1 13 TYR QE 3.300 . 4.700 4.737 4.702 4.769 0.069 1 0 "[ . 1]" 1
406 1 6 CYS HB2 1 11 ASP H 3.200 . 4.500 4.100 3.954 4.280 . 0 0 "[ . 1]" 1
407 1 5 ARG QD 1 5 ARG HE 3.500 . 5.000 2.455 2.394 2.495 . 0 0 "[ . 1]" 1
408 1 13 TYR H 1 13 TYR HB3 2.700 . 3.600 3.617 3.611 3.621 0.021 5 0 "[ . 1]" 1
409 1 24 ASN HD22 1 35 TYR HB3 3.900 . 6.000 5.963 5.608 6.086 0.086 8 0 "[ . 1]" 1
410 1 24 ASN HD22 1 37 CYS QB 4.600 . 6.000 5.084 2.865 5.649 . 0 0 "[ . 1]" 1
411 1 9 SER H 1 27 CYS HB2 3.100 . 4.300 3.734 3.364 3.935 . 0 0 "[ . 1]" 1
412 1 32 CYS HB3 1 33 LYS H 2.900 . 3.900 3.520 3.368 3.623 . 0 0 "[ . 1]" 1
413 1 35 TYR HB2 1 36 GLY H 2.800 . 3.800 2.764 2.619 3.042 . 0 0 "[ . 1]" 1
414 1 7 GLY H 1 11 ASP QB 2.500 . 3.300 2.428 2.175 2.894 . 0 0 "[ . 1]" 1
415 1 13 TYR HB2 1 14 ARG H 2.400 . 3.100 2.402 2.248 2.511 . 0 0 "[ . 1]" 1
416 1 29 ASN H 1 29 ASN HB3 3.700 . 5.400 4.072 4.020 4.107 . 0 0 "[ . 1]" 1
417 1 29 ASN H 1 29 ASN HB2 3.000 . 4.100 3.545 3.451 3.628 . 0 0 "[ . 1]" 1
418 1 9 SER H 1 27 CYS HB3 3.000 . 4.100 3.488 3.024 3.925 . 0 0 "[ . 1]" 1
419 1 6 CYS HB3 1 32 CYS H 3.800 . 5.700 4.082 3.763 4.383 . 0 0 "[ . 1]" 1
420 1 10 ARG H 1 10 ARG HA 2.500 . 3.300 2.846 2.826 2.870 . 0 0 "[ . 1]" 1
421 1 12 CYS HB3 1 26 LYS H 3.600 . 5.200 4.472 3.901 4.702 . 0 0 "[ . 1]" 1
422 1 24 ASN HB2 1 25 ALA H 3.500 . 5.100 4.441 4.355 4.495 . 0 0 "[ . 1]" 1
423 1 24 ASN HB3 1 35 TYR H 3.200 . 4.500 3.886 3.633 4.150 . 0 0 "[ . 1]" 1
424 1 17 GLN H 1 17 GLN QB 2.300 . 2.700 2.251 2.213 2.281 . 0 0 "[ . 1]" 1
425 1 22 CYS HB2 1 37 CYS H 2.900 . 4.000 3.111 2.465 4.001 0.001 5 0 "[ . 1]" 1
426 1 30 LYS H 1 30 LYS HB2 3.200 . 4.500 3.137 3.027 3.256 . 0 0 "[ . 1]" 1
427 1 30 LYS H 1 30 LYS HB3 3.800 . 5.600 3.834 3.621 4.097 . 0 0 "[ . 1]" 1
428 1 15 PRO HG3 1 16 CYS H 3.200 . 4.400 3.760 3.682 3.869 . 0 0 "[ . 1]" 1
429 1 22 CYS H 1 22 CYS HB2 2.600 . 3.400 2.784 2.555 3.173 . 0 0 "[ . 1]" 1
430 1 17 GLN QB 1 18 LYS H 2.400 . 3.100 2.576 2.444 2.733 . 0 0 "[ . 1]" 1
431 1 34 CYS HB2 1 35 TYR H 3.400 . 4.800 4.145 3.918 4.317 . 0 0 "[ . 1]" 1
432 1 4 ILE H 1 32 CYS HB2 3.400 . 4.900 3.700 3.466 4.145 . 0 0 "[ . 1]" 1
433 1 24 ASN HB2 1 35 TYR H 3.200 . 4.500 3.773 3.434 4.117 . 0 0 "[ . 1]" 1
434 1 24 ASN HB3 1 25 ALA H 2.900 . 4.000 3.809 3.713 3.876 . 0 0 "[ . 1]" 1
435 1 27 CYS HB2 1 28 ILE H 3.700 . 5.400 4.585 4.492 4.642 . 0 0 "[ . 1]" 1
436 1 29 ASN HB3 1 30 LYS H 4.200 . 6.000 4.437 4.410 4.470 . 0 0 "[ . 1]" 1
437 1 29 ASN HB2 1 30 LYS H 4.900 . 6.000 4.155 4.048 4.297 . 0 0 "[ . 1]" 1
438 1 17 GLN HG3 1 18 LYS H 4.100 . 6.000 5.002 4.905 5.142 . 0 0 "[ . 1]" 1
439 1 6 CYS H 1 6 CYS HB3 2.800 . 3.800 3.331 3.263 3.383 . 0 0 "[ . 1]" 1
440 1 10 ARG HA 1 12 CYS H 2.900 . 4.000 3.529 3.321 3.722 . 0 0 "[ . 1]" 1
441 1 12 CYS H 1 12 CYS HB3 2.800 . 3.800 3.618 3.581 3.646 . 0 0 "[ . 1]" 1
442 1 12 CYS H 1 12 CYS HB2 2.500 . 3.300 2.384 2.330 2.426 . 0 0 "[ . 1]" 1
443 1 24 ASN HB2 1 24 ASN HD21 2.500 . 3.300 2.550 2.177 2.957 . 0 0 "[ . 1]" 1
444 1 24 ASN HD21 1 35 TYR HB2 3.400 . 4.800 3.894 3.414 4.185 . 0 0 "[ . 1]" 1
445 1 17 GLN HE21 1 17 GLN HG3 3.300 . 4.700 2.830 2.245 3.498 . 0 0 "[ . 1]" 1
446 1 22 CYS HB2 1 24 ASN H 3.000 . 4.100 3.383 2.832 4.474 0.374 7 0 "[ . 1]" 1
447 1 24 ASN HB2 1 35 TYR QD 3.100 . 4.300 4.329 4.259 4.380 0.080 7 0 "[ . 1]" 1
448 1 24 ASN H 1 24 ASN HB2 2.500 . 3.300 2.510 2.424 2.703 . 0 0 "[ . 1]" 1
449 1 11 ASP H 1 11 ASP QB 2.400 . 3.100 2.259 2.200 2.339 . 0 0 "[ . 1]" 1
450 1 10 ARG HA 1 11 ASP H 2.900 . 4.000 3.352 3.262 3.394 . 0 0 "[ . 1]" 1
451 1 12 CYS HB3 1 13 TYR QE 2.900 . 6.000 5.444 5.108 5.707 . 0 0 "[ . 1]" 1
452 1 12 CYS HB2 1 13 TYR H 2.700 . 3.600 3.205 2.998 3.320 . 0 0 "[ . 1]" 1
453 1 30 LYS HB2 1 31 THR H 4.600 . 6.000 4.352 3.949 4.526 . 0 0 "[ . 1]" 1
454 1 33 LYS H 1 33 LYS HB2 2.400 . 3.100 2.415 2.288 2.523 . 0 0 "[ . 1]" 1
455 1 14 ARG H 1 14 ARG HB2 2.900 . 3.900 2.502 2.297 2.688 . 0 0 "[ . 1]" 1
456 1 14 ARG H 1 14 ARG HB3 2.200 . 2.800 2.613 2.442 2.829 0.029 9 0 "[ . 1]" 1
457 1 33 LYS H 1 33 LYS HB3 2.600 . 3.500 2.884 2.725 3.172 . 0 0 "[ . 1]" 1
458 1 25 ALA MB 1 33 LYS H 3.100 . 4.300 3.750 3.367 3.919 . 0 0 "[ . 1]" 1
459 1 20 THR MG 1 36 GLY H 2.900 . 4.000 3.934 3.598 4.070 0.070 8 0 "[ . 1]" 1
460 1 20 THR MG 1 37 CYS H 4.300 . 6.000 4.532 4.131 5.314 . 0 0 "[ . 1]" 1
461 1 3 ALA MB 1 32 CYS H 3.500 . 6.000 5.264 5.111 5.392 . 0 0 "[ . 1]" 1
462 1 4 ILE H 1 4 ILE HB 2.300 . 3.000 2.503 2.452 2.541 . 0 0 "[ . 1]" 1
463 1 10 ARG H 1 10 ARG HG3 2.500 . 3.300 2.286 2.090 2.476 . 0 0 "[ . 1]" 1
464 1 10 ARG H 1 10 ARG HB2 2.600 . 3.400 2.480 2.384 2.579 . 0 0 "[ . 1]" 1
465 1 33 LYS HD3 1 34 CYS H 3.300 . 4.600 3.427 3.070 4.936 0.336 5 0 "[ . 1]" 1
466 1 26 LYS HB2 1 27 CYS H 3.100 . 4.300 4.039 3.889 4.220 . 0 0 "[ . 1]" 1
467 1 5 ARG H 1 5 ARG HB3 2.700 . 3.600 3.576 3.554 3.594 . 0 0 "[ . 1]" 1
468 1 5 ARG H 1 5 ARG HB2 2.300 . 2.900 2.371 2.281 2.550 . 0 0 "[ . 1]" 1
469 1 5 ARG H 1 5 ARG HG2 3.000 . 4.100 2.507 2.048 2.821 . 0 0 "[ . 1]" 1
470 1 31 THR H 1 31 THR MG 2.900 . 3.900 3.171 2.964 3.349 . 0 0 "[ . 1]" 1
471 1 28 ILE H 1 28 ILE MG 3.000 . 4.100 2.095 1.985 2.343 . 0 0 "[ . 1]" 1
472 1 4 ILE MD 1 32 CYS H 3.800 . 5.600 4.469 4.189 4.796 . 0 0 "[ . 1]" 1
473 1 4 ILE MG 1 32 CYS H 3.100 . 4.300 3.465 3.162 3.599 . 0 0 "[ . 1]" 1
474 1 4 ILE H 1 4 ILE MD 3.600 . 5.200 3.643 3.572 3.698 . 0 0 "[ . 1]" 1
475 1 4 ILE MG 1 5 ARG H 2.800 . 3.800 3.213 3.036 3.351 . 0 0 "[ . 1]" 1
476 1 28 ILE MG 1 29 ASN HD21 3.300 . 4.700 3.164 2.257 3.811 . 0 0 "[ . 1]" 1
477 1 26 LYS H 1 28 ILE MG 4.200 . 6.000 4.721 4.321 5.137 . 0 0 "[ . 1]" 1
478 1 19 ARG H 1 20 THR MG 3.400 . 4.900 4.095 3.942 4.278 . 0 0 "[ . 1]" 1
479 1 12 CYS H 1 25 ALA MB 3.300 . 4.700 4.453 4.387 4.557 . 0 0 "[ . 1]" 1
480 1 16 CYS H 1 25 ALA MB 3.600 . 5.200 4.033 3.903 4.172 . 0 0 "[ . 1]" 1
481 1 26 LYS H 1 33 LYS HB3 3.000 . 4.100 3.030 2.671 3.493 . 0 0 "[ . 1]" 1
482 1 18 LYS H 1 18 LYS QB 2.200 . 2.800 2.236 2.130 2.397 . 0 0 "[ . 1]" 1
483 1 5 ARG HB3 1 6 CYS H 2.600 . 3.500 3.166 2.878 3.409 . 0 0 "[ . 1]" 1
484 1 19 ARG H 1 19 ARG HB3 2.800 . 3.800 3.614 3.593 3.633 . 0 0 "[ . 1]" 1
485 1 18 LYS QB 1 19 ARG H 2.400 . 3.100 2.733 2.562 2.992 . 0 0 "[ . 1]" 1
486 1 19 ARG HB3 1 19 ARG HE 2.600 . 3.400 2.260 1.980 2.776 . 0 0 "[ . 1]" 1
487 1 10 ARG HB3 1 11 ASP H 3.000 . 4.100 4.105 4.000 4.180 0.080 3 0 "[ . 1]" 1
488 1 10 ARG HB3 1 10 ARG HE 2.400 . 3.100 2.254 1.731 3.115 0.015 1 0 "[ . 1]" 1
489 1 23 PRO QG 1 24 ASN H 2.700 . 3.600 3.239 3.165 3.342 . 0 0 "[ . 1]" 1
490 1 23 PRO QB 1 24 ASN H 3.600 . 5.200 3.747 3.711 3.802 . 0 0 "[ . 1]" 1
491 1 14 ARG HB3 1 14 ARG HE 3.800 . 5.600 4.431 4.360 4.590 . 0 0 "[ . 1]" 1
492 1 13 TYR H 1 25 ALA MB 3.700 . 5.400 4.119 3.898 4.313 . 0 0 "[ . 1]" 1
493 1 10 ARG HG2 1 13 TYR QE 2.600 . 3.400 2.084 1.716 2.277 0.084 5 0 "[ . 1]" 1
494 1 28 ILE MG 1 29 ASN HD22 3.000 . 4.100 4.035 3.544 4.648 0.548 3 1 "[ + . 1]" 1
495 1 4 ILE MD 1 19 ARG HE 3.100 . 4.300 4.099 3.520 4.339 0.039 7 0 "[ . 1]" 1
496 1 2 GLU H 1 2 GLU HB3 3.100 . 4.300 3.057 2.499 4.094 . 0 0 "[ . 1]" 1
497 1 19 ARG HE 1 19 ARG HG2 2.800 . 3.800 2.922 2.405 3.573 . 0 0 "[ . 1]" 1
498 1 14 ARG H 1 14 ARG QG 3.100 . 4.300 4.009 3.900 4.060 . 0 0 "[ . 1]" 1
499 1 26 LYS HB3 1 27 CYS H 2.700 . 3.600 2.993 2.765 3.345 . 0 0 "[ . 1]" 1
500 1 33 LYS HB2 1 34 CYS H 3.500 . 5.000 4.638 4.585 4.665 . 0 0 "[ . 1]" 1
501 1 25 ALA MB 1 34 CYS H 3.800 . 5.600 4.026 3.885 4.312 . 0 0 "[ . 1]" 1
502 1 1 ILE HG12 1 2 GLU H 3.900 . 5.800 4.661 3.198 5.206 . 0 0 "[ . 1]" 1
503 1 4 ILE H 1 4 ILE MG 3.300 . 4.700 3.780 3.771 3.787 . 0 0 "[ . 1]" 1
504 1 17 GLN HE21 1 17 GLN HG2 3.100 . 4.300 3.005 2.196 3.518 . 0 0 "[ . 1]" 1
505 1 24 ASN H 1 25 ALA MB 5.100 . 6.000 4.630 4.581 4.733 . 0 0 "[ . 1]" 1
506 1 12 CYS HB2 1 13 TYR HA 3.900 . 5.800 4.333 4.233 4.417 . 0 0 "[ . 1]" 1
507 1 34 CYS HA 1 34 CYS HB2 2.600 . 3.400 3.008 3.001 3.014 . 0 0 "[ . 1]" 1
508 1 25 ALA HA 1 25 ALA MB 2.300 . 3.000 2.129 2.125 2.132 . 0 0 "[ . 1]" 1
509 1 5 ARG HA 1 5 ARG HB2 2.400 . 3.100 3.012 2.995 3.027 . 0 0 "[ . 1]" 1
510 1 4 ILE MG 1 12 CYS HA 3.000 . 4.100 3.401 3.118 3.603 . 0 0 "[ . 1]" 1
511 1 16 CYS HA 1 20 THR MG 3.000 . 4.100 3.232 3.130 3.363 . 0 0 "[ . 1]" 1
512 1 24 ASN HA 1 24 ASN HB3 2.100 . 2.600 2.495 2.424 2.540 . 0 0 "[ . 1]" 1
513 1 3 ALA HA 1 3 ALA MB 2.300 . 3.000 2.124 2.115 2.128 . 0 0 "[ . 1]" 1
514 1 19 ARG HA 1 19 ARG QG 3.100 . 4.300 2.464 2.441 2.494 . 0 0 "[ . 1]" 1
515 1 4 ILE HA 1 4 ILE HG12 2.800 . 3.800 2.555 2.524 2.600 . 0 0 "[ . 1]" 1
516 1 4 ILE HA 1 4 ILE HB 2.500 . 3.300 3.031 3.027 3.035 . 0 0 "[ . 1]" 1
517 1 4 ILE HA 1 4 ILE HG13 2.600 . 3.400 3.031 2.992 3.067 . 0 0 "[ . 1]" 1
518 1 4 ILE HA 1 4 ILE MG 2.400 . 3.100 2.413 2.372 2.457 . 0 0 "[ . 1]" 1
519 1 4 ILE HA 1 4 ILE MD 3.000 . 4.100 3.849 3.834 3.869 . 0 0 "[ . 1]" 1
520 1 22 CYS HB2 1 36 GLY HA2 2.900 . 3.900 2.422 1.889 3.513 0.011 3 0 "[ . 1]" 1
521 1 30 LYS HA 1 30 LYS HB2 2.300 . 2.900 2.675 2.478 2.948 0.048 5 0 "[ . 1]" 1
522 1 1 ILE HA 1 1 ILE HB 2.900 . 3.900 2.690 2.402 3.028 . 0 0 "[ . 1]" 1
523 1 8 GLY HA3 1 11 ASP QB 2.700 . 3.600 3.490 3.184 3.661 0.061 7 0 "[ . 1]" 1
524 1 32 CYS HA 1 32 CYS HB2 2.800 . 3.800 3.018 3.014 3.022 . 0 0 "[ . 1]" 1
525 1 23 PRO HA 1 23 PRO QB 2.200 . 2.800 2.182 2.179 2.184 . 0 0 "[ . 1]" 1
526 1 8 GLY HA3 1 27 CYS HB2 4.200 . 6.000 4.728 4.558 4.965 . 0 0 "[ . 1]" 1
527 1 24 ASN HA 1 25 ALA MB 3.100 . 4.300 4.120 4.077 4.145 . 0 0 "[ . 1]" 1
528 1 2 GLU HA 1 3 ALA MB 3.800 . 5.600 3.943 3.866 4.018 . 0 0 "[ . 1]" 1
529 1 16 CYS HB3 1 25 ALA MB 2.900 . 3.900 2.671 2.489 2.848 . 0 0 "[ . 1]" 1
530 1 16 CYS HB3 1 20 THR MG 3.000 . 4.100 3.476 3.338 3.687 . 0 0 "[ . 1]" 1
531 1 11 ASP QB 1 27 CYS HB2 3.200 . 6.000 4.280 4.078 4.469 . 0 0 "[ . 1]" 1
532 1 12 CYS HB3 1 32 CYS HB3 2.400 . 3.100 2.441 2.359 2.534 . 0 0 "[ . 1]" 1
533 1 9 SER HA 1 12 CYS HB2 2.600 . 3.400 2.919 2.670 3.178 . 0 0 "[ . 1]" 1
534 1 6 CYS HB3 1 27 CYS HB2 2.800 . 6.000 3.958 3.689 4.126 . 0 0 "[ . 1]" 1
535 1 15 PRO HD3 1 15 PRO HG2 2.600 . 3.500 2.987 2.982 2.993 . 0 0 "[ . 1]" 1
536 1 15 PRO HD2 1 15 PRO HG2 2.600 . 3.400 2.308 2.302 2.314 . 0 0 "[ . 1]" 1
537 1 10 ARG HA 1 10 ARG QG 2.800 . 3.800 2.438 2.386 2.503 . 0 0 "[ . 1]" 1
538 1 10 ARG HA 1 10 ARG HB3 2.500 . 3.300 2.469 2.421 2.524 . 0 0 "[ . 1]" 1
539 1 10 ARG QD 1 10 ARG HG2 2.400 . 3.100 2.123 2.118 2.129 . 0 0 "[ . 1]" 1
540 1 13 TYR HB3 1 17 GLN QB 2.500 . 3.300 3.297 3.272 3.330 0.030 4 0 "[ . 1]" 1
541 1 3 ALA MB 1 5 ARG QD 2.800 . 3.800 3.658 3.198 3.881 0.081 2 0 "[ . 1]" 1
542 1 4 ILE MD 1 32 CYS HB3 3.100 . 4.300 3.413 3.295 3.525 . 0 0 "[ . 1]" 1
543 1 4 ILE MD 1 19 ARG QD 3.100 . 4.300 2.544 2.286 2.789 . 0 0 "[ . 1]" 1
544 1 25 ALA MB 1 34 CYS HB2 2.900 . 6.000 4.460 4.216 4.708 . 0 0 "[ . 1]" 1
545 1 4 ILE MG 1 32 CYS HB3 2.700 . 3.600 3.504 3.236 3.619 0.019 8 0 "[ . 1]" 1
546 1 4 ILE MG 1 11 ASP QB 3.000 . 6.000 4.868 4.316 5.661 . 0 0 "[ . 1]" 1
547 1 15 PRO HB2 1 15 PRO HG3 2.300 . 2.900 2.695 2.675 2.719 . 0 0 "[ . 1]" 1
548 1 17 GLN QB 1 18 LYS QB 2.200 . 6.000 3.853 3.643 4.237 . 0 0 "[ . 1]" 1
549 1 17 GLN QB 1 17 GLN HG3 2.200 . 2.800 2.243 2.146 2.313 . 0 0 "[ . 1]" 1
550 1 30 LYS HB3 1 30 LYS QG 2.000 . 2.500 2.368 2.164 2.507 0.007 4 0 "[ . 1]" 1
551 1 19 ARG HB2 1 20 THR MG 2.500 . 3.300 2.518 2.179 2.577 . 0 0 "[ . 1]" 1
552 1 26 LYS HB2 1 26 LYS QD 2.200 . 2.800 2.472 2.287 2.973 0.173 7 0 "[ . 1]" 1
553 1 19 ARG HB3 1 20 THR MG 2.600 . 3.400 3.201 2.914 3.397 . 0 0 "[ . 1]" 1
554 1 4 ILE MD 1 15 PRO HB2 2.500 . 3.300 2.040 1.706 2.302 . 0 0 "[ . 1]" 1
555 1 4 ILE MD 1 15 PRO HB3 2.700 . 3.600 2.961 2.662 3.290 . 0 0 "[ . 1]" 1
556 1 4 ILE MD 1 15 PRO HG2 2.900 . 4.000 3.362 3.022 3.678 . 0 0 "[ . 1]" 1
557 1 4 ILE MD 1 15 PRO HG3 3.200 . 4.500 3.469 3.115 3.857 . 0 0 "[ . 1]" 1
558 1 4 ILE HB 1 4 ILE MD 2.200 . 2.800 2.428 2.414 2.447 . 0 0 "[ . 1]" 1
559 1 4 ILE MG 1 15 PRO HB3 2.300 . 3.000 3.050 3.000 3.076 0.076 2 0 "[ . 1]" 1
560 1 4 ILE MG 1 15 PRO HG2 2.300 . 3.000 2.925 2.640 3.050 0.050 9 0 "[ . 1]" 1
561 1 4 ILE MG 1 15 PRO HG3 2.200 . 2.800 2.426 2.151 2.673 . 0 0 "[ . 1]" 1
562 1 28 ILE HB 1 28 ILE MG 1.900 . 2.300 2.122 2.118 2.127 . 0 0 "[ . 1]" 1
563 1 30 LYS HB2 1 30 LYS QG 2.200 . 2.800 2.247 2.152 2.404 . 0 0 "[ . 1]" 1
564 1 28 ILE MD 1 28 ILE HG13 2.200 . 2.800 2.119 2.118 2.121 . 0 0 "[ . 1]" 1
565 1 4 ILE MD 1 4 ILE HG12 2.100 . 2.600 2.119 2.117 2.122 . 0 0 "[ . 1]" 1
566 1 28 ILE MG 1 33 LYS QD 2.800 . 6.000 4.369 4.138 4.719 . 0 0 "[ . 1]" 1
567 1 28 ILE MG 1 33 LYS HB3 3.000 . 4.100 3.296 2.878 3.886 . 0 0 "[ . 1]" 1
568 1 33 LYS HB2 1 33 LYS HG3 2.400 . 3.100 2.389 2.344 2.450 . 0 0 "[ . 1]" 1
569 1 20 THR MG 1 34 CYS HB3 2.300 . 3.000 2.869 2.653 3.022 0.022 8 0 "[ . 1]" 1
570 1 20 THR MG 1 34 CYS HB2 2.600 . 3.400 3.029 2.548 3.261 . 0 0 "[ . 1]" 1
571 1 4 ILE HB 1 32 CYS HB2 2.100 . 2.600 1.624 1.570 1.767 0.030 8 0 "[ . 1]" 1
572 1 12 CYS HB3 1 25 ALA MB 2.300 . 2.900 2.145 2.046 2.248 . 0 0 "[ . 1]" 1
573 1 5 ARG HB3 1 5 ARG QD 2.300 . 3.000 2.373 2.329 2.413 . 0 0 "[ . 1]" 1
574 1 5 ARG QD 1 30 LYS QD 2.600 . 3.500 2.528 1.769 2.854 . 0 0 "[ . 1]" 1
575 1 27 CYS H 1 27 CYS HA 2.800 . 3.800 2.913 2.894 2.935 . 0 0 "[ . 1]" 1
576 1 28 ILE H 1 32 CYS H 3.800 . 5.600 5.062 4.787 5.264 . 0 0 "[ . 1]" 1
577 1 32 CYS HB2 1 33 LYS H 3.200 . 4.500 4.335 4.262 4.388 . 0 0 "[ . 1]" 1
578 1 28 ILE HA 1 29 ASN H 2.100 . 2.700 2.162 2.078 2.207 . 0 0 "[ . 1]" 1
579 1 28 ILE H 1 28 ILE MD 3.600 . 5.300 4.292 4.184 4.360 . 0 0 "[ . 1]" 1
580 1 28 ILE H 1 33 LYS HG2 3.600 . 6.000 5.789 5.515 6.042 0.042 3 0 "[ . 1]" 1
581 1 25 ALA HA 1 26 LYS H 2.000 . 2.500 2.249 2.191 2.308 . 0 0 "[ . 1]" 1
582 1 25 ALA H 1 25 ALA MB 2.600 . 3.500 2.717 2.667 2.768 . 0 0 "[ . 1]" 1
583 1 5 ARG HA 1 6 CYS H 3.400 . 4.900 2.158 2.105 2.224 . 0 0 "[ . 1]" 1
584 1 6 CYS H 1 6 CYS HB2 3.000 . 4.100 3.754 3.658 3.826 . 0 0 "[ . 1]" 1
585 1 7 GLY HA3 1 8 GLY H 2.700 . 3.600 3.393 2.953 3.524 . 0 0 "[ . 1]" 1
586 1 11 ASP H 1 12 CYS HB2 3.000 . 4.100 4.188 4.149 4.210 0.110 7 0 "[ . 1]" 1
587 1 24 ASN HA 1 24 ASN HD21 3.800 . 5.600 4.259 4.004 4.450 . 0 0 "[ . 1]" 1
588 1 15 PRO HA 1 19 ARG H 3.800 . 5.600 4.219 3.980 4.400 . 0 0 "[ . 1]" 1
589 1 25 ALA MB 1 27 CYS H 3.700 . 5.500 5.038 4.717 5.237 . 0 0 "[ . 1]" 1
590 1 26 LYS HA 1 27 CYS H 2.300 . 2.900 2.192 2.138 2.232 . 0 0 "[ . 1]" 1
591 1 14 ARG HB3 1 15 PRO HD3 2.000 . 2.500 2.079 2.006 2.222 . 0 0 "[ . 1]" 1
592 1 38 SER HA 1 38 SER HB3 2.300 . 3.000 2.548 2.319 3.034 0.034 10 0 "[ . 1]" 1
593 1 16 CYS HB2 1 17 GLN QB 2.100 . 6.000 4.114 3.992 4.167 . 0 0 "[ . 1]" 1
594 1 30 LYS HE2 1 30 LYS HG2 2.600 . 3.400 2.590 2.189 3.210 . 0 0 "[ . 1]" 1
595 1 5 ARG HB2 1 5 ARG QD 2.400 . 6.000 3.296 3.287 3.310 . 0 0 "[ . 1]" 1
596 1 12 CYS HB3 1 13 TYR H 2.900 . 4.000 4.019 3.912 4.098 0.098 3 0 "[ . 1]" 1
597 1 20 THR HB 1 36 GLY H 3.000 . 6.000 4.939 4.461 5.333 . 0 0 "[ . 1]" 1
598 1 16 CYS HA 1 19 ARG HB3 2.600 . 6.000 4.315 4.151 4.525 . 0 0 "[ . 1]" 1
599 1 17 GLN HA 1 20 THR H 2.800 . 6.000 3.789 3.698 3.988 . 0 0 "[ . 1]" 1
600 1 15 PRO HA 1 19 ARG HG3 2.500 . 3.300 3.374 3.336 3.440 0.140 1 0 "[ . 1]" 1
601 1 20 THR H 1 21 GLY H 2.300 . 3.000 2.219 2.079 2.292 . 0 0 "[ . 1]" 1
602 1 26 LYS H 1 27 CYS H 3.100 . 4.300 4.363 4.308 4.400 0.100 7 0 "[ . 1]" 1
603 1 8 GLY HA2 1 9 SER H 2.400 . 3.100 2.396 2.292 2.554 . 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 37
_Distance_constraint_stats_list.Viol_count 30
_Distance_constraint_stats_list.Viol_total 20.149
_Distance_constraint_stats_list.Viol_max 0.660
_Distance_constraint_stats_list.Viol_rms 0.0378
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0054
_Distance_constraint_stats_list.Viol_average_violations_only 0.0672
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 ILE 0.016 0.016 2 0 "[ . 1]"
1 3 ALA 0.000 0.000 . 0 "[ . 1]"
1 4 ILE 0.000 0.000 . 0 "[ . 1]"
1 5 ARG 0.000 0.000 . 0 "[ . 1]"
1 8 GLY 0.000 0.000 . 0 "[ . 1]"
1 9 SER 0.000 0.000 . 0 "[ . 1]"
1 10 ARG 0.005 0.005 10 0 "[ . 1]"
1 13 TYR 0.005 0.005 10 0 "[ . 1]"
1 14 ARG 0.000 0.000 . 0 "[ . 1]"
1 15 PRO 0.000 0.000 . 0 "[ . 1]"
1 16 CYS 0.000 0.000 . 0 "[ . 1]"
1 17 GLN 0.409 0.043 10 0 "[ . 1]"
1 18 LYS 0.419 0.171 5 0 "[ . 1]"
1 19 ARG 0.090 0.090 2 0 "[ . 1]"
1 20 THR 0.000 0.000 . 0 "[ . 1]"
1 21 GLY 0.044 0.040 2 0 "[ . 1]"
1 22 CYS 0.044 0.040 2 0 "[ . 1]"
1 23 PRO 0.370 0.043 10 0 "[ . 1]"
1 24 ASN 0.000 0.000 . 0 "[ . 1]"
1 25 ALA 0.000 0.000 . 0 "[ . 1]"
1 26 LYS 1.584 0.660 1 1 "[+ . 1]"
1 27 CYS 0.000 0.000 . 0 "[ . 1]"
1 28 ILE 0.090 0.090 2 0 "[ . 1]"
1 30 LYS 0.000 0.000 . 0 "[ . 1]"
1 33 LYS 1.511 0.660 1 1 "[+ . 1]"
1 34 CYS 0.016 0.016 2 0 "[ . 1]"
1 35 TYR 1.166 0.660 1 1 "[+ . 1]"
1 36 GLY 0.000 0.000 . 0 "[ . 1]"
1 38 SER 0.000 0.000 . 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 19 ARG HA 1 19 ARG QD 4.400 . 6.000 4.024 3.892 4.095 . 0 0 "[ . 1]" 2
2 1 16 CYS HA 1 16 CYS HB2 3.200 . 4.500 2.579 2.420 2.927 . 0 0 "[ . 1]" 2
3 1 8 GLY HA3 1 10 ARG HB3 3.600 . 5.200 3.101 2.039 4.024 . 0 0 "[ . 1]" 2
4 1 17 GLN QB 1 22 CYS HA 3.300 . 4.600 3.744 3.655 3.801 . 0 0 "[ . 1]" 2
5 1 25 ALA HA 1 26 LYS HB3 3.000 . 6.000 5.032 4.839 5.153 . 0 0 "[ . 1]" 2
6 1 15 PRO HA 1 18 LYS HG2 3.200 . 4.500 3.921 3.757 4.028 . 0 0 "[ . 1]" 2
7 1 17 GLN QB 1 17 GLN HG2 1.900 . 2.300 2.058 2.040 2.072 . 0 0 "[ . 1]" 2
8 1 26 LYS HB3 1 35 TYR QE 2.600 . 3.500 3.617 3.522 4.160 0.660 1 1 "[+ . 1]" 2
9 1 10 ARG HB3 1 13 TYR QD 2.700 . 3.600 3.452 3.124 3.605 0.005 10 0 "[ . 1]" 2
10 1 16 CYS HB2 1 20 THR MG 3.500 . 5.100 3.806 3.740 3.876 . 0 0 "[ . 1]" 2
11 1 18 LYS QE 1 19 ARG QG 2.600 . 6.000 4.930 2.519 6.090 0.090 2 0 "[ . 1]" 2
12 1 15 PRO HA 1 19 ARG HG3 2.600 . 3.500 3.216 3.180 3.256 . 0 0 "[ . 1]" 2
13 1 3 ALA H 1 4 ILE H 3.200 . 4.500 3.446 2.983 3.793 . 0 0 "[ . 1]" 2
14 1 22 CYS H 1 24 ASN H 4.600 . 6.000 4.442 4.340 4.541 . 0 0 "[ . 1]" 2
15 1 13 TYR QD 1 14 ARG H 3.300 . 4.600 4.263 4.138 4.351 . 0 0 "[ . 1]" 2
16 1 9 SER QB 1 27 CYS H 2.700 . 3.600 2.740 2.352 3.067 . 0 0 "[ . 1]" 2
17 1 15 PRO HD3 1 16 CYS H 3.100 . 4.300 3.513 3.426 3.612 . 0 0 "[ . 1]" 2
18 1 20 THR HB 1 21 GLY H 2.700 . 3.600 3.318 3.171 3.515 . 0 0 "[ . 1]" 2
19 1 16 CYS H 1 16 CYS HA 2.600 . 3.400 2.733 2.691 2.762 . 0 0 "[ . 1]" 2
20 1 17 GLN HA 1 21 GLY H 2.200 . 2.800 2.680 2.542 2.840 0.040 2 0 "[ . 1]" 2
21 1 1 ILE MD 1 34 CYS H 3.600 . 5.200 3.412 1.984 4.232 0.016 2 0 "[ . 1]" 2
22 1 26 LYS H 1 26 LYS HB3 3.000 . 4.100 3.428 3.255 3.534 . 0 0 "[ . 1]" 2
23 1 13 TYR QD 1 24 ASN HA 3.500 . 5.100 4.331 3.751 4.575 . 0 0 "[ . 1]" 2
24 1 22 CYS HB3 1 24 ASN H 2.800 . 3.800 2.528 2.466 2.700 . 0 0 "[ . 1]" 2
25 1 13 TYR HB3 1 13 TYR QD 2.500 . 3.300 2.442 2.345 2.544 . 0 0 "[ . 1]" 2
26 1 10 ARG HA 1 13 TYR QD 2.400 . 3.100 2.222 2.026 2.326 . 0 0 "[ . 1]" 2
27 1 17 GLN H 1 17 GLN HG2 3.000 . 4.100 3.926 3.849 4.073 . 0 0 "[ . 1]" 2
28 1 16 CYS H 1 19 ARG HG2 3.300 . 4.700 3.995 3.861 4.105 . 0 0 "[ . 1]" 2
29 1 20 THR MG 1 21 GLY H 3.000 . 4.100 3.583 3.473 3.694 . 0 0 "[ . 1]" 2
30 1 18 LYS H 1 18 LYS HG3 3.000 . 4.100 4.050 3.638 4.271 0.171 5 0 "[ . 1]" 2
31 1 17 GLN HG2 1 21 GLY H 3.000 . 4.100 3.870 3.673 4.104 0.004 3 0 "[ . 1]" 2
32 1 17 GLN HG2 1 23 PRO HD3 2.300 . 3.000 2.777 2.319 3.027 0.027 10 0 "[ . 1]" 2
33 1 17 GLN QB 1 23 PRO HB2 1.700 . 2.200 2.234 2.227 2.243 0.043 10 0 "[ . 1]" 2
34 1 21 GLY H 1 21 GLY HA3 2.400 . 3.100 2.686 2.622 2.720 . 0 0 "[ . 1]" 2
35 1 18 LYS H 1 18 LYS QB 2.700 . 3.600 2.123 2.040 2.228 . 0 0 "[ . 1]" 2
36 1 17 GLN QB 1 18 LYS H 3.100 . 4.300 2.551 2.427 2.698 . 0 0 "[ . 1]" 2
37 1 16 CYS H 1 18 LYS H 2.900 . 3.900 3.766 3.647 3.853 . 0 0 "[ . 1]" 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 10
_Distance_constraint_stats_list.Viol_count 15
_Distance_constraint_stats_list.Viol_total 3.974
_Distance_constraint_stats_list.Viol_max 0.056
_Distance_constraint_stats_list.Viol_rms 0.0114
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0040
_Distance_constraint_stats_list.Viol_average_violations_only 0.0265
_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 4 ILE 0.000 0.000 . 0 "[ . 1]"
1 13 TYR 0.000 0.000 . 0 "[ . 1]"
1 15 PRO 0.000 0.000 . 0 "[ . 1]"
1 16 CYS 0.000 0.000 . 0 "[ . 1]"
1 17 GLN 0.000 0.000 . 0 "[ . 1]"
1 19 ARG 0.000 0.000 . 0 "[ . 1]"
1 20 THR 0.000 0.000 . 0 "[ . 1]"
1 24 ASN 0.000 0.000 . 0 "[ . 1]"
1 26 LYS 0.241 0.056 2 0 "[ . 1]"
1 28 ILE 0.157 0.055 7 0 "[ . 1]"
1 31 THR 0.157 0.055 7 0 "[ . 1]"
1 32 CYS 0.000 0.000 . 0 "[ . 1]"
1 33 LYS 0.241 0.056 2 0 "[ . 1]"
1 35 TYR 0.000 0.000 . 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 4 ILE O 1 32 CYS H 1.900 . 2.250 1.828 1.669 2.012 . 0 0 "[ . 1]" 3
2 1 13 TYR O 1 17 GLN H 1.900 . 2.250 1.716 1.686 1.744 . 0 0 "[ . 1]" 3
3 1 15 PRO O 1 19 ARG H 1.900 . 2.250 1.988 1.839 2.130 . 0 0 "[ . 1]" 3
4 1 16 CYS O 1 20 THR H 1.900 . 2.250 1.906 1.787 2.030 . 0 0 "[ . 1]" 3
5 1 16 CYS O 1 20 THR HG1 1.900 . 2.250 1.721 1.682 1.795 . 0 0 "[ . 1]" 3
6 1 24 ASN O 1 35 TYR H 1.900 . 2.250 1.908 1.684 2.188 . 0 0 "[ . 1]" 3
7 1 28 ILE O 1 31 THR H 1.900 . 2.250 2.000 1.865 2.170 . 0 0 "[ . 1]" 3
8 1 28 ILE O 1 31 THR HG1 1.900 . 2.250 1.754 1.694 1.876 . 0 0 "[ . 1]" 3
9 1 28 ILE H 1 31 THR O 1.900 . 2.250 2.253 2.186 2.305 0.055 7 0 "[ . 1]" 3
10 1 26 LYS H 1 33 LYS O 1.900 . 2.250 2.231 2.018 2.306 0.056 2 0 "[ . 1]" 3
stop_
save_
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