NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
398260 |
1tfs   |
cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1tfs
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 518
_Distance_constraint_stats_list.Viol_count 1180
_Distance_constraint_stats_list.Viol_total 2321.354
_Distance_constraint_stats_list.Viol_max 0.954
_Distance_constraint_stats_list.Viol_rms 0.0587
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0112
_Distance_constraint_stats_list.Viol_average_violations_only 0.0984
_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 ARG 1.479 0.306 4 0 "[ . 1 . 2]"
1 2 ILE 1.063 0.306 4 0 "[ . 1 . 2]"
1 3 CYS 0.171 0.101 7 0 "[ . 1 . 2]"
1 4 TYR 1.721 0.130 7 0 "[ . 1 . 2]"
1 5 SER 2.469 0.605 1 2 "[+ . -1 . 2]"
1 6 HIS 1.569 0.472 8 0 "[ . 1 . 2]"
1 7 LYS 0.283 0.120 4 0 "[ . 1 . 2]"
1 8 ALA 0.562 0.122 4 0 "[ . 1 . 2]"
1 9 SER 1.168 0.224 18 0 "[ . 1 . 2]"
1 10 LEU 1.095 0.224 18 0 "[ . 1 . 2]"
1 11 PRO 4.065 0.717 16 4 "[ * . - .+* 2]"
1 12 ARG 10.063 0.954 7 9 "[ **. + - ** *** 2]"
1 13 ALA 6.021 0.954 7 5 "[ *. + 1 ** - 2]"
1 14 THR 0.829 0.113 15 0 "[ . 1 . 2]"
1 15 LYS 3.051 0.605 1 2 "[+ . -1 . 2]"
1 16 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 CYS 2.432 0.191 8 0 "[ . 1 . 2]"
1 18 VAL 2.262 0.191 8 0 "[ . 1 . 2]"
1 19 GLU 4.154 0.518 7 1 "[ . + 1 . 2]"
1 20 ASN 0.710 0.079 5 0 "[ . 1 . 2]"
1 21 THR 2.700 0.100 5 0 "[ . 1 . 2]"
1 22 CYS 3.172 0.883 15 2 "[ - . 1 + 2]"
1 23 TYR 4.587 0.249 20 0 "[ . 1 . 2]"
1 24 LYS 3.773 0.123 3 0 "[ . 1 . 2]"
1 25 MET 6.892 0.236 18 0 "[ . 1 . 2]"
1 26 PHE 0.013 0.013 18 0 "[ . 1 . 2]"
1 27 ILE 0.936 0.071 16 0 "[ . 1 . 2]"
1 28 ARG 4.954 0.758 11 4 "[ . 1+ -*. *2]"
1 29 THR 1.035 0.152 1 0 "[ . 1 . 2]"
1 30 HIS 0.584 0.101 8 0 "[ . 1 . 2]"
1 31 ARG 1.837 0.114 11 0 "[ . 1 . 2]"
1 32 GLU 7.556 0.783 12 6 "[ * . * 1 + *. - *]"
1 33 TYR 2.324 0.408 6 0 "[ . 1 . 2]"
1 34 ILE 0.013 0.013 18 0 "[ . 1 . 2]"
1 35 SER 1.140 0.495 15 0 "[ . 1 . 2]"
1 36 GLU 1.659 0.495 15 0 "[ . 1 . 2]"
1 37 ARG 4.679 0.702 2 4 "[ +*-. * . 2]"
1 38 GLY 4.058 0.702 2 4 "[ +*-. * . 2]"
1 39 CYS 4.770 0.664 5 1 "[ + 1 . 2]"
1 40 GLY 9.559 0.630 7 4 "[ - . + 1* * 2]"
1 41 CYS 9.350 0.630 7 4 "[ - . + 1* * 2]"
1 42 PRO 1.287 0.100 1 0 "[ . 1 . 2]"
1 43 THR 2.346 0.398 9 0 "[ . 1 . 2]"
1 44 ALA 1.302 0.398 9 0 "[ . 1 . 2]"
1 45 MET 6.969 0.769 19 5 "[* - . 1 * * +2]"
1 46 TRP 3.873 0.424 1 0 "[ . 1 . 2]"
1 47 PRO 0.315 0.029 15 0 "[ . 1 . 2]"
1 48 TYR 2.064 0.155 17 0 "[ . 1 . 2]"
1 49 GLN 4.011 0.478 7 0 "[ . 1 . 2]"
1 50 THR 4.785 0.478 7 0 "[ . 1 . 2]"
1 51 GLU 1.179 0.112 4 0 "[ . 1 . 2]"
1 52 CYS 3.843 0.116 10 0 "[ . 1 . 2]"
1 53 CYS 0.618 0.149 19 0 "[ . 1 . 2]"
1 54 LYS 2.523 0.161 2 0 "[ . 1 . 2]"
1 55 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 56 ASP 9.501 0.874 20 7 "[* -* 1 ** . * +]"
1 57 ARG 9.520 0.874 20 9 "[* * ** -1 ** . * +]"
1 58 CYS 1.177 0.072 17 0 "[ . 1 . 2]"
1 59 ASN 3.900 0.883 15 2 "[ - . 1 + 2]"
1 60 LYS 0.572 0.060 20 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 ARG HA 1 2 ILE H 2.800 . 2.800 2.513 2.220 3.039 0.239 18 0 "[ . 1 . 2]" 1
2 1 1 ARG HD3 1 2 ILE H 3.500 . 3.500 2.814 1.835 3.806 0.306 4 0 "[ . 1 . 2]" 1
3 1 1 ARG HD2 1 2 ILE H 5.000 . 5.000 3.653 2.046 4.743 . 0 0 "[ . 1 . 2]" 1
4 1 1 ARG QB 1 2 ILE H 5.000 . 6.000 3.226 1.851 4.021 . 0 0 "[ . 1 . 2]" 1
5 1 1 ARG HD3 1 56 ASP HA 3.500 . 3.500 2.683 2.124 3.278 . 0 0 "[ . 1 . 2]" 1
6 1 1 ARG HD2 1 56 ASP HA 3.500 . 3.500 2.798 2.122 3.546 0.046 2 0 "[ . 1 . 2]" 1
7 1 1 ARG HD3 1 57 ARG H 5.000 . 5.000 4.483 3.554 5.066 0.066 15 0 "[ . 1 . 2]" 1
8 1 1 ARG HD2 1 57 ARG H 5.000 . 5.000 4.447 3.619 5.083 0.083 7 0 "[ . 1 . 2]" 1
9 1 2 ILE MG 1 57 ARG H 5.000 . 6.000 2.808 2.316 3.296 . 0 0 "[ . 1 . 2]" 1
10 1 2 ILE H 1 57 ARG H 5.000 . 5.000 3.895 3.088 4.949 . 0 0 "[ . 1 . 2]" 1
11 1 2 ILE MD 1 15 LYS H 5.000 . 6.000 4.360 2.723 4.898 . 0 0 "[ . 1 . 2]" 1
12 1 2 ILE MG 1 15 LYS H 5.000 . 6.000 3.931 2.757 4.832 . 0 0 "[ . 1 . 2]" 1
13 1 2 ILE HA 1 3 CYS H 2.800 . 2.800 2.253 2.182 2.319 . 0 0 "[ . 1 . 2]" 1
14 1 2 ILE HB 1 56 ASP HA 5.000 . 5.000 3.232 2.342 4.830 . 0 0 "[ . 1 . 2]" 1
15 1 2 ILE MD 1 57 ARG H 5.000 . 6.000 5.020 4.891 5.105 . 0 0 "[ . 1 . 2]" 1
16 1 2 ILE HB 1 57 ARG H 5.000 . 5.000 3.154 2.402 5.030 0.030 1 0 "[ . 1 . 2]" 1
17 1 3 CYS HA 1 4 TYR H 2.800 . 2.800 2.350 2.211 2.616 . 0 0 "[ . 1 . 2]" 1
18 1 3 CYS H 1 3 CYS HB2 3.500 . 3.500 2.788 2.634 2.985 . 0 0 "[ . 1 . 2]" 1
19 1 3 CYS HA 1 3 CYS HB3 2.800 . 2.800 2.509 2.369 2.691 . 0 0 "[ . 1 . 2]" 1
20 1 3 CYS HB2 1 4 TYR H 5.000 . 5.000 3.819 3.496 4.129 . 0 0 "[ . 1 . 2]" 1
21 1 3 CYS HB3 1 4 TYR H 3.500 . 3.500 2.645 2.216 3.196 . 0 0 "[ . 1 . 2]" 1
22 1 3 CYS H 1 15 LYS H 5.000 . 5.000 2.929 2.707 3.414 . 0 0 "[ . 1 . 2]" 1
23 1 3 CYS H 1 16 THR HA 5.000 . 5.000 3.633 3.403 3.875 . 0 0 "[ . 1 . 2]" 1
24 1 3 CYS HB3 1 59 ASN QD 3.500 . 3.500 2.268 1.909 2.505 . 0 0 "[ . 1 . 2]" 1
25 1 3 CYS HB2 1 59 ASN QD 5.000 . 5.000 3.701 3.309 4.021 . 0 0 "[ . 1 . 2]" 1
26 1 3 CYS HA 1 57 ARG H 3.500 . 3.500 3.133 2.452 3.601 0.101 7 0 "[ . 1 . 2]" 1
27 1 4 TYR HA 1 5 SER H 2.800 . 2.800 2.271 2.029 2.508 . 0 0 "[ . 1 . 2]" 1
28 1 4 TYR HB2 1 59 ASN QD 5.000 . 5.000 2.869 2.394 4.127 . 0 0 "[ . 1 . 2]" 1
29 1 4 TYR H 1 59 ASN QD 3.500 . 3.500 2.250 2.083 3.392 . 0 0 "[ . 1 . 2]" 1
30 1 4 TYR HA 1 14 THR HA 3.500 . 3.500 2.226 2.030 3.584 0.084 4 0 "[ . 1 . 2]" 1
31 1 4 TYR HA 1 15 LYS H 3.500 . 3.500 3.547 3.285 3.630 0.130 7 0 "[ . 1 . 2]" 1
32 1 4 TYR HA 1 14 THR MG 3.500 . 4.500 2.470 2.115 3.873 . 0 0 "[ . 1 . 2]" 1
33 1 4 TYR QD 1 14 THR MG 3.500 . 6.500 2.639 2.153 4.575 . 0 0 "[ . 1 . 2]" 1
34 1 4 TYR QE 1 14 THR MG 3.500 . 6.500 3.048 2.436 4.831 . 0 0 "[ . 1 . 2]" 1
35 1 4 TYR HA 1 4 TYR QD 2.800 . 4.800 2.670 2.170 3.146 . 0 0 "[ . 1 . 2]" 1
36 1 4 TYR H 1 4 TYR HB3 3.500 . 3.500 3.519 3.474 3.555 0.055 7 0 "[ . 1 . 2]" 1
37 1 4 TYR H 1 4 TYR QD 3.500 . 5.500 2.839 2.237 3.291 . 0 0 "[ . 1 . 2]" 1
38 1 4 TYR HB3 1 4 TYR QD 2.800 . 4.800 2.450 2.256 2.651 . 0 0 "[ . 1 . 2]" 1
39 1 4 TYR QD 1 5 SER H 5.000 . 7.000 3.823 3.062 4.846 . 0 0 "[ . 1 . 2]" 1
40 1 4 TYR QD 1 57 ARG HA 5.000 . 7.000 3.167 2.583 3.856 . 0 0 "[ . 1 . 2]" 1
41 1 4 TYR QE 1 57 ARG HA 3.500 . 5.500 3.968 2.954 4.509 . 0 0 "[ . 1 . 2]" 1
42 1 4 TYR QD 1 57 ARG HB2 5.000 . 7.000 3.680 2.498 5.297 . 0 0 "[ . 1 . 2]" 1
43 1 4 TYR QD 1 57 ARG HB3 5.000 . 7.000 3.761 2.690 4.547 . 0 0 "[ . 1 . 2]" 1
44 1 4 TYR QE 1 57 ARG HB2 5.000 . 7.000 3.023 2.139 4.049 . 0 0 "[ . 1 . 2]" 1
45 1 4 TYR QE 1 57 ARG HB3 5.000 . 7.000 3.259 2.208 4.365 . 0 0 "[ . 1 . 2]" 1
46 1 4 TYR QD 1 59 ASN H 5.000 . 7.000 4.086 3.263 5.507 . 0 0 "[ . 1 . 2]" 1
47 1 4 TYR QE 1 60 LYS HA 3.500 . 5.500 2.840 2.312 4.335 . 0 0 "[ . 1 . 2]" 1
48 1 4 TYR QD 1 60 LYS HA 3.500 . 5.500 2.950 2.210 4.239 . 0 0 "[ . 1 . 2]" 1
49 1 4 TYR QD 1 60 LYS QB 5.000 . 8.000 4.139 2.240 5.813 . 0 0 "[ . 1 . 2]" 1
50 1 4 TYR QE 1 60 LYS QB 2.800 . 5.800 3.113 2.246 4.407 . 0 0 "[ . 1 . 2]" 1
51 1 4 TYR QD 1 60 LYS QG 5.000 . 8.000 4.742 3.416 6.085 . 0 0 "[ . 1 . 2]" 1
52 1 4 TYR QE 1 60 LYS QG 3.500 . 6.500 3.816 2.174 5.145 . 0 0 "[ . 1 . 2]" 1
53 1 5 SER H 1 14 THR HA 2.800 . 2.800 2.691 2.281 2.817 0.017 19 0 "[ . 1 . 2]" 1
54 1 5 SER H 1 14 THR HB 5.000 . 5.000 4.918 3.830 5.113 0.113 15 0 "[ . 1 . 2]" 1
55 1 5 SER H 1 14 THR MG 5.000 . 6.000 3.650 2.892 4.847 . 0 0 "[ . 1 . 2]" 1
56 1 5 SER HB2 1 15 LYS QB 5.000 . 6.000 4.037 2.882 5.101 . 0 0 "[ . 1 . 2]" 1
57 1 5 SER HB2 1 15 LYS H 5.000 . 5.000 4.725 3.537 5.605 0.605 1 2 "[+ . -1 . 2]" 1
58 1 6 HIS HA 1 7 LYS H 2.800 . 2.800 2.375 2.104 2.920 0.120 4 0 "[ . 1 . 2]" 1
59 1 6 HIS HB3 1 7 LYS H 5.000 . 5.000 3.911 3.506 4.357 . 0 0 "[ . 1 . 2]" 1
60 1 6 HIS HB2 1 7 LYS H 3.500 . 3.500 2.748 2.077 3.590 0.090 1 0 "[ . 1 . 2]" 1
61 1 6 HIS H 1 13 ALA H 3.500 . 5.000 4.216 2.950 5.032 0.032 17 0 "[ . 1 . 2]" 1
62 1 6 HIS HB2 1 13 ALA H 5.000 . 5.000 3.841 3.058 5.003 0.003 5 0 "[ . 1 . 2]" 1
63 1 6 HIS HB3 1 13 ALA H 3.500 . 3.500 2.617 2.006 3.597 0.097 5 0 "[ . 1 . 2]" 1
64 1 6 HIS HB2 1 6 HIS HD2 3.500 . 3.500 2.943 2.561 3.972 0.472 8 0 "[ . 1 . 2]" 1
65 1 6 HIS HD2 1 10 LEU H 3.500 . 3.500 3.379 2.919 3.561 0.061 12 0 "[ . 1 . 2]" 1
66 1 6 HIS HD2 1 12 ARG HA 5.000 . 5.000 3.960 2.743 5.062 0.062 18 0 "[ . 1 . 2]" 1
67 1 7 LYS HA 1 8 ALA H 3.500 . 3.500 2.770 2.182 3.547 0.047 4 0 "[ . 1 . 2]" 1
68 1 7 LYS HA 1 36 GLU HA 5.000 . 5.000 3.177 2.117 4.974 . 0 0 "[ . 1 . 2]" 1
69 1 7 LYS QE 1 9 SER H 5.000 . 6.000 5.053 3.880 5.442 . 0 0 "[ . 1 . 2]" 1
70 1 8 ALA HA 1 9 SER H 2.800 . 2.800 2.625 2.244 2.922 0.122 4 0 "[ . 1 . 2]" 1
71 1 8 ALA MB 1 9 SER H 3.500 . 4.500 3.014 1.865 3.797 . 0 0 "[ . 1 . 2]" 1
72 1 9 SER HA 1 10 LEU H 2.800 . 2.800 2.608 2.219 3.024 0.224 18 0 "[ . 1 . 2]" 1
73 1 10 LEU HA 1 11 PRO QD 2.800 . 3.800 2.720 2.110 3.591 . 0 0 "[ . 1 . 2]" 1
74 1 10 LEU H 1 10 LEU QB 2.800 . 3.800 2.746 2.320 3.395 . 0 0 "[ . 1 . 2]" 1
75 1 11 PRO HA 1 12 ARG H 2.800 . 2.800 2.372 2.018 3.174 0.374 15 0 "[ . 1 . 2]" 1
76 1 11 PRO HB2 1 12 ARG H 3.500 . 3.500 3.409 2.306 4.217 0.717 16 4 "[ * . - .+* 2]" 1
77 1 11 PRO HB3 1 12 ARG H 5.000 . 5.000 3.580 2.989 4.475 . 0 0 "[ . 1 . 2]" 1
78 1 12 ARG HA 1 13 ALA H 3.500 . 3.500 2.622 2.057 3.593 0.093 5 0 "[ . 1 . 2]" 1
79 1 12 ARG HB2 1 13 ALA H 3.500 . 3.500 3.619 1.955 4.454 0.954 7 5 "[ *. + 1 ** - 2]" 1
80 1 12 ARG QG 1 13 ALA H 5.000 . 6.000 3.745 1.935 4.828 . 0 0 "[ . 1 . 2]" 1
81 1 13 ALA HA 1 14 THR H 2.800 . 2.800 2.266 2.094 2.522 . 0 0 "[ . 1 . 2]" 1
82 1 13 ALA MB 1 14 THR H 3.500 . 4.500 3.025 2.308 3.759 . 0 0 "[ . 1 . 2]" 1
83 1 14 THR HA 1 14 THR HB 2.800 . 2.800 2.512 2.404 2.594 . 0 0 "[ . 1 . 2]" 1
84 1 14 THR HA 1 14 THR MG 3.500 . 4.500 2.448 2.258 3.260 . 0 0 "[ . 1 . 2]" 1
85 1 14 THR HA 1 15 LYS H 2.800 . 2.800 2.340 2.195 2.634 . 0 0 "[ . 1 . 2]" 1
86 1 14 THR HB 1 15 LYS H 3.500 . 3.500 2.871 2.195 3.570 0.070 20 0 "[ . 1 . 2]" 1
87 1 14 THR MG 1 15 LYS H 5.000 . 6.000 3.810 3.433 4.173 . 0 0 "[ . 1 . 2]" 1
88 1 14 THR H 1 15 LYS H 5.000 . 5.000 4.404 4.294 4.595 . 0 0 "[ . 1 . 2]" 1
89 1 15 LYS HA 1 16 THR H 2.800 . 2.800 2.262 2.057 2.493 . 0 0 "[ . 1 . 2]" 1
90 1 15 LYS QB 1 16 THR H 3.500 . 4.500 2.685 2.162 3.529 . 0 0 "[ . 1 . 2]" 1
91 1 15 LYS QG 1 16 THR H 5.000 . 6.000 3.789 3.244 4.327 . 0 0 "[ . 1 . 2]" 1
92 1 15 LYS H 1 15 LYS QB 3.500 . 4.500 3.116 2.485 3.337 . 0 0 "[ . 1 . 2]" 1
93 1 15 LYS H 1 15 LYS QG 3.500 . 4.500 2.419 2.063 2.730 . 0 0 "[ . 1 . 2]" 1
94 1 16 THR HA 1 17 CYS H 3.500 . 3.500 2.258 2.180 2.325 . 0 0 "[ . 1 . 2]" 1
95 1 16 THR HB 1 17 CYS H 5.000 . 5.000 4.295 3.128 4.553 . 0 0 "[ . 1 . 2]" 1
96 1 16 THR MG 1 17 CYS H 3.500 . 4.500 3.393 2.429 3.706 . 0 0 "[ . 1 . 2]" 1
97 1 16 THR H 1 17 CYS H 5.000 . 5.000 4.242 3.960 4.578 . 0 0 "[ . 1 . 2]" 1
98 1 17 CYS H 1 17 CYS HB2 2.800 . 2.800 2.521 2.256 2.874 0.074 11 0 "[ . 1 . 2]" 1
99 1 17 CYS HA 1 17 CYS HB3 2.800 . 2.800 2.746 2.510 2.936 0.136 19 0 "[ . 1 . 2]" 1
100 1 17 CYS HA 1 18 VAL H 2.800 . 2.800 2.462 2.225 2.654 . 0 0 "[ . 1 . 2]" 1
101 1 17 CYS HB3 1 18 VAL H 2.800 . 2.800 2.712 2.103 2.991 0.191 8 0 "[ . 1 . 2]" 1
102 1 17 CYS HB2 1 18 VAL H 5.000 . 5.000 3.822 3.537 4.034 . 0 0 "[ . 1 . 2]" 1
103 1 17 CYS HA 1 19 GLU H 5.000 . 5.000 4.513 4.032 4.830 . 0 0 "[ . 1 . 2]" 1
104 1 17 CYS HB3 1 19 GLU H 3.500 . 3.500 3.154 2.427 3.557 0.057 8 0 "[ . 1 . 2]" 1
105 1 17 CYS HB2 1 19 GLU H 5.000 . 5.000 4.495 3.512 5.023 0.023 3 0 "[ . 1 . 2]" 1
106 1 17 CYS HB2 1 39 CYS HB3 5.000 . 5.000 3.781 2.991 4.336 . 0 0 "[ . 1 . 2]" 1
107 1 18 VAL H 1 18 VAL HB 3.500 . 3.500 2.971 2.416 3.614 0.114 4 0 "[ . 1 . 2]" 1
108 1 18 VAL H 1 18 VAL QG 2.800 . 6.200 2.087 1.829 2.425 . 0 0 "[ . 1 . 2]" 1
109 1 18 VAL HA 1 19 GLU H 5.000 . 5.000 3.543 3.319 3.621 . 0 0 "[ . 1 . 2]" 1
110 1 18 VAL QG 1 19 GLU HA 5.000 . 7.400 3.399 2.950 4.103 . 0 0 "[ . 1 . 2]" 1
111 1 18 VAL HB 1 19 GLU H 3.500 . 3.500 3.164 2.194 3.649 0.149 18 0 "[ . 1 . 2]" 1
112 1 18 VAL QG 1 19 GLU H 3.500 . 5.900 2.505 1.841 3.766 . 0 0 "[ . 1 . 2]" 1
113 1 18 VAL H 1 19 GLU H 3.500 . 3.500 2.401 1.924 2.881 . 0 0 "[ . 1 . 2]" 1
114 1 19 GLU HA 1 20 ASN H 2.800 . 2.800 2.195 2.075 2.397 . 0 0 "[ . 1 . 2]" 1
115 1 19 GLU HB2 1 20 ASN H 5.000 . 5.000 3.807 2.841 4.128 . 0 0 "[ . 1 . 2]" 1
116 1 19 GLU HB3 1 20 ASN H 3.500 . 3.500 2.805 2.383 3.096 . 0 0 "[ . 1 . 2]" 1
117 1 19 GLU QG 1 20 ASN H 5.000 . 5.000 4.231 3.694 4.481 . 0 0 "[ . 1 . 2]" 1
118 1 19 GLU HA 1 21 THR H 5.000 . 5.000 3.770 3.532 4.005 . 0 0 "[ . 1 . 2]" 1
119 1 19 GLU HB2 1 21 THR H 3.500 . 3.500 3.209 2.138 3.572 0.072 12 0 "[ . 1 . 2]" 1
120 1 19 GLU HB3 1 21 THR H 2.800 . 2.800 2.293 1.946 2.858 0.058 5 0 "[ . 1 . 2]" 1
121 1 19 GLU QG 1 21 THR H 5.000 . 5.000 4.187 3.889 4.369 . 0 0 "[ . 1 . 2]" 1
122 1 19 GLU HB2 1 40 GLY H 3.500 . 3.500 2.791 2.518 3.277 . 0 0 "[ . 1 . 2]" 1
123 1 19 GLU HB3 1 40 GLY H 3.500 . 3.500 3.357 2.889 3.664 0.164 18 0 "[ . 1 . 2]" 1
124 1 19 GLU QG 1 40 GLY H 5.000 . 5.000 3.407 2.231 4.080 . 0 0 "[ . 1 . 2]" 1
125 1 19 GLU HB2 1 40 GLY HA2 3.500 . 3.500 3.371 2.629 4.018 0.518 7 1 "[ . + 1 . 2]" 1
126 1 19 GLU HB3 1 40 GLY HA2 3.500 . 3.500 2.827 2.479 3.419 . 0 0 "[ . 1 . 2]" 1
127 1 19 GLU HB3 1 40 GLY HA3 5.000 . 5.000 3.272 2.409 3.801 . 0 0 "[ . 1 . 2]" 1
128 1 19 GLU QG 1 40 GLY HA2 . . 3.500 3.058 2.575 3.807 0.307 15 0 "[ . 1 . 2]" 1
129 1 19 GLU QG 1 40 GLY HA3 5.000 . 5.000 2.372 2.136 2.700 . 0 0 "[ . 1 . 2]" 1
130 1 19 GLU H 1 19 GLU HB2 2.800 . 2.800 2.662 2.239 3.106 0.306 18 0 "[ . 1 . 2]" 1
131 1 19 GLU H 1 19 GLU QG 3.500 . 3.500 2.280 1.769 3.213 . 0 0 "[ . 1 . 2]" 1
132 1 19 GLU HA 1 19 GLU QG 3.500 . 3.500 2.834 2.372 3.236 . 0 0 "[ . 1 . 2]" 1
133 1 20 ASN HA 1 21 THR H 3.500 . 3.500 3.528 3.391 3.579 0.079 5 0 "[ . 1 . 2]" 1
134 1 20 ASN H 1 21 THR H 2.800 . 2.800 2.480 2.216 2.692 . 0 0 "[ . 1 . 2]" 1
135 1 20 ASN QB 1 21 THR H 3.500 . 4.500 3.258 2.951 3.906 . 0 0 "[ . 1 . 2]" 1
136 1 20 ASN QB 1 20 ASN HD22 3.500 . 4.500 3.330 3.275 3.448 . 0 0 "[ . 1 . 2]" 1
137 1 20 ASN HD21 1 54 LYS HB2 5.000 . 5.000 3.922 2.802 4.900 . 0 0 "[ . 1 . 2]" 1
138 1 20 ASN HD22 1 54 LYS QD 5.000 . 5.000 3.538 2.600 4.991 . 0 0 "[ . 1 . 2]" 1
139 1 21 THR HA 1 22 CYS H 2.800 . 2.800 2.297 2.174 2.474 . 0 0 "[ . 1 . 2]" 1
140 1 21 THR HB 1 22 CYS H 2.800 . 2.800 2.708 2.423 2.844 0.044 4 0 "[ . 1 . 2]" 1
141 1 21 THR MG 1 22 CYS H 5.000 . 6.000 3.457 3.277 3.662 . 0 0 "[ . 1 . 2]" 1
142 1 21 THR H 1 21 THR HB 3.500 . 3.500 3.521 3.483 3.594 0.094 5 0 "[ . 1 . 2]" 1
143 1 21 THR H 1 21 THR MG 3.500 . 4.500 3.010 2.744 3.363 . 0 0 "[ . 1 . 2]" 1
144 1 21 THR H 1 40 GLY HA2 3.500 . 3.500 3.463 3.144 3.600 0.100 5 0 "[ . 1 . 2]" 1
145 1 21 THR H 1 40 GLY HA3 5.000 . 5.000 4.697 3.638 5.050 0.050 9 0 "[ . 1 . 2]" 1
146 1 21 THR HB 1 52 CYS HB3 5.000 . 5.000 3.459 2.947 4.124 . 0 0 "[ . 1 . 2]" 1
147 1 21 THR MG 1 52 CYS HB3 5.000 . 6.000 3.841 3.180 4.471 . 0 0 "[ . 1 . 2]" 1
148 1 21 THR HA 1 53 CYS H 5.000 . 5.000 4.369 4.175 4.668 . 0 0 "[ . 1 . 2]" 1
149 1 21 THR HB 1 53 CYS H 5.000 . 5.000 3.748 3.365 4.326 . 0 0 "[ . 1 . 2]" 1
150 1 21 THR MG 1 53 CYS H 5.000 . 6.000 3.986 3.601 4.527 . 0 0 "[ . 1 . 2]" 1
151 1 21 THR HA 1 54 LYS HA 3.500 . 3.500 2.270 2.051 2.431 . 0 0 "[ . 1 . 2]" 1
152 1 22 CYS HA 1 23 TYR H 2.800 . 2.800 2.469 2.202 2.653 . 0 0 "[ . 1 . 2]" 1
153 1 22 CYS HB2 1 23 TYR H 3.500 . 3.500 3.335 3.017 3.648 0.148 20 0 "[ . 1 . 2]" 1
154 1 22 CYS HB3 1 23 TYR H 3.500 . 3.500 2.456 2.152 2.974 . 0 0 "[ . 1 . 2]" 1
155 1 22 CYS HA 1 22 CYS HB3 2.800 . 2.800 2.377 2.277 2.503 . 0 0 "[ . 1 . 2]" 1
156 1 22 CYS H 1 22 CYS HB2 2.800 . 2.800 2.858 2.811 2.920 0.120 19 0 "[ . 1 . 2]" 1
157 1 22 CYS HA 1 40 GLY H 3.500 . 3.500 2.511 2.032 3.127 . 0 0 "[ . 1 . 2]" 1
158 1 22 CYS HB2 1 59 ASN QD 3.500 . 3.500 3.384 3.105 3.487 . 0 0 "[ . 1 . 2]" 1
159 1 22 CYS HB3 1 59 ASN QD 3.500 . 3.500 2.489 2.242 2.847 . 0 0 "[ . 1 . 2]" 1
160 1 22 CYS HA 1 59 ASN QD 5.000 . 5.000 4.228 3.928 4.678 . 0 0 "[ . 1 . 2]" 1
161 1 22 CYS HB3 1 59 ASN HB2 5.000 . 5.000 4.383 3.860 5.883 0.883 15 2 "[ - . 1 + 2]" 1
162 1 22 CYS HB3 1 59 ASN H 5.000 . 5.000 4.352 3.914 5.045 0.045 2 0 "[ . 1 . 2]" 1
163 1 3 CYS HB2 1 22 CYS HB3 5.000 . 5.000 3.742 3.312 4.049 . 0 0 "[ . 1 . 2]" 1
164 1 22 CYS HA 1 39 CYS HA 2.800 . 2.800 2.386 2.077 2.804 0.004 12 0 "[ . 1 . 2]" 1
165 1 22 CYS H 1 53 CYS H 3.500 . 3.500 2.773 2.657 2.871 . 0 0 "[ . 1 . 2]" 1
166 1 22 CYS H 1 54 LYS HA 3.500 . 3.500 3.329 3.132 3.524 0.024 9 0 "[ . 1 . 2]" 1
167 1 23 TYR HA 1 24 LYS H 2.800 . 2.800 2.201 2.114 2.281 . 0 0 "[ . 1 . 2]" 1
168 1 23 TYR HB2 1 24 LYS H 2.800 . 2.800 2.296 2.194 2.387 . 0 0 "[ . 1 . 2]" 1
169 1 23 TYR HB3 1 24 LYS H 3.500 . 3.500 3.590 3.560 3.620 0.120 10 0 "[ . 1 . 2]" 1
170 1 23 TYR HA 1 53 CYS H 3.500 . 3.500 3.362 3.066 3.524 0.024 17 0 "[ . 1 . 2]" 1
171 1 23 TYR HA 1 23 TYR HB2 2.800 . 2.800 2.396 2.338 2.454 . 0 0 "[ . 1 . 2]" 1
172 1 23 TYR HA 1 23 TYR HB3 2.800 . 2.800 2.412 2.324 2.479 . 0 0 "[ . 1 . 2]" 1
173 1 23 TYR H 1 23 TYR HB3 3.500 . 3.500 3.197 2.725 3.444 . 0 0 "[ . 1 . 2]" 1
174 1 23 TYR QD 1 25 MET HB2 5.000 . 7.000 2.714 2.389 3.015 . 0 0 "[ . 1 . 2]" 1
175 1 23 TYR QD 1 25 MET HB3 5.000 . 7.000 3.929 3.516 4.375 . 0 0 "[ . 1 . 2]" 1
176 1 23 TYR QE 1 25 MET HB2 5.000 . 7.000 2.565 2.276 3.121 . 0 0 "[ . 1 . 2]" 1
177 1 23 TYR QE 1 25 MET HB3 5.000 . 7.000 3.463 2.825 4.285 . 0 0 "[ . 1 . 2]" 1
178 1 23 TYR HA 1 52 CYS HA 2.800 . 2.800 2.117 2.073 2.199 . 0 0 "[ . 1 . 2]" 1
179 1 23 TYR HB2 1 52 CYS HA 3.500 . 3.500 3.320 3.005 3.531 0.031 20 0 "[ . 1 . 2]" 1
180 1 23 TYR HB3 1 52 CYS HA 3.500 . 3.500 3.001 2.484 3.380 . 0 0 "[ . 1 . 2]" 1
181 1 23 TYR HA 1 52 CYS HB2 5.000 . 5.000 5.078 5.016 5.116 0.116 10 0 "[ . 1 . 2]" 1
182 1 23 TYR HA 1 52 CYS HB3 5.000 . 5.000 4.143 3.981 4.310 . 0 0 "[ . 1 . 2]" 1
183 1 23 TYR HA 1 50 THR MG 5.000 . 6.000 4.710 3.906 4.952 . 0 0 "[ . 1 . 2]" 1
184 1 23 TYR HB2 1 50 THR MG 3.500 . 4.500 2.722 2.123 3.077 . 0 0 "[ . 1 . 2]" 1
185 1 23 TYR HB3 1 50 THR MG 5.000 . 6.000 3.768 3.196 4.029 . 0 0 "[ . 1 . 2]" 1
186 1 23 TYR HA 1 51 GLU H 5.000 . 5.000 4.495 4.223 4.751 . 0 0 "[ . 1 . 2]" 1
187 1 23 TYR HB2 1 51 GLU H 5.000 . 5.000 3.416 3.105 3.695 . 0 0 "[ . 1 . 2]" 1
188 1 23 TYR H 1 38 GLY H 3.500 . 3.500 2.968 2.739 3.426 . 0 0 "[ . 1 . 2]" 1
189 1 23 TYR HB3 1 41 CYS HA 3.500 . 3.500 2.210 2.016 2.565 . 0 0 "[ . 1 . 2]" 1
190 1 23 TYR H 1 41 CYS H 5.000 . 5.000 4.825 4.106 5.249 0.249 20 0 "[ . 1 . 2]" 1
191 1 23 TYR HB3 1 42 PRO HD2 5.000 . 5.000 3.580 2.414 4.453 . 0 0 "[ . 1 . 2]" 1
192 1 23 TYR HB3 1 42 PRO HD3 5.000 . 5.000 3.835 2.248 4.543 . 0 0 "[ . 1 . 2]" 1
193 1 24 LYS HA 1 25 MET H 2.800 . 2.800 2.114 2.034 2.209 . 0 0 "[ . 1 . 2]" 1
194 1 24 LYS HB2 1 25 MET H 5.000 . 5.000 3.288 3.127 3.611 . 0 0 "[ . 1 . 2]" 1
195 1 24 LYS HB3 1 25 MET H 5.000 . 5.000 4.043 3.602 4.234 . 0 0 "[ . 1 . 2]" 1
196 1 24 LYS QG 1 25 MET H 5.000 . 6.000 4.311 3.995 4.709 . 0 0 "[ . 1 . 2]" 1
197 1 24 LYS QD 1 25 MET H 5.000 . 6.000 5.234 4.820 5.400 . 0 0 "[ . 1 . 2]" 1
198 1 24 LYS H 1 24 LYS HB3 3.500 . 3.500 3.447 3.287 3.623 0.123 3 0 "[ . 1 . 2]" 1
199 1 24 LYS HA 1 34 ILE MG 5.000 . 6.000 3.467 2.954 4.353 . 0 0 "[ . 1 . 2]" 1
200 1 24 LYS QD 1 34 ILE MG 5.000 . 7.000 3.431 2.727 4.568 . 0 0 "[ . 1 . 2]" 1
201 1 24 LYS QD 1 34 ILE MD 5.000 . 7.000 2.556 2.156 3.288 . 0 0 "[ . 1 . 2]" 1
202 1 24 LYS HA 1 37 ARG HA 2.800 . 2.800 2.192 2.069 2.286 . 0 0 "[ . 1 . 2]" 1
203 1 24 LYS HA 1 37 ARG HG2 5.000 . 5.000 2.681 2.045 3.760 . 0 0 "[ . 1 . 2]" 1
204 1 24 LYS H 1 52 CYS HA 3.500 . 3.500 3.514 3.342 3.558 0.058 14 0 "[ . 1 . 2]" 1
205 1 24 LYS HA 1 38 GLY H 3.500 . 3.500 3.546 3.501 3.584 0.084 12 0 "[ . 1 . 2]" 1
206 1 24 LYS H 1 50 THR MG 5.000 . 6.000 3.792 2.927 4.390 . 0 0 "[ . 1 . 2]" 1
207 1 24 LYS QG 1 51 GLU H 5.000 . 6.000 3.324 2.910 3.788 . 0 0 "[ . 1 . 2]" 1
208 1 24 LYS QD 1 51 GLU H 5.000 . 6.000 5.136 4.486 5.407 . 0 0 "[ . 1 . 2]" 1
209 1 24 LYS H 1 51 GLU H 3.500 . 3.500 2.878 2.726 3.043 . 0 0 "[ . 1 . 2]" 1
210 1 25 MET HA 1 26 PHE H 2.800 . 2.800 2.187 2.149 2.245 . 0 0 "[ . 1 . 2]" 1
211 1 25 MET HB2 1 26 PHE H 5.000 . 5.000 4.243 4.070 4.378 . 0 0 "[ . 1 . 2]" 1
212 1 25 MET HB3 1 26 PHE H 5.000 . 5.000 4.103 3.971 4.262 . 0 0 "[ . 1 . 2]" 1
213 1 25 MET HG2 1 26 PHE H 3.500 . 3.500 2.982 2.652 3.345 . 0 0 "[ . 1 . 2]" 1
214 1 25 MET HG3 1 26 PHE H 5.000 . 5.000 3.099 2.617 3.546 . 0 0 "[ . 1 . 2]" 1
215 1 25 MET HA 1 26 PHE QD 5.000 . 7.000 3.462 2.768 4.651 . 0 0 "[ . 1 . 2]" 1
216 1 25 MET HG2 1 49 GLN H 5.000 . 5.000 3.696 3.250 4.512 . 0 0 "[ . 1 . 2]" 1
217 1 25 MET HG3 1 49 GLN H 5.000 . 5.000 3.418 3.094 3.855 . 0 0 "[ . 1 . 2]" 1
218 1 25 MET HA 1 49 GLN H 5.000 . 5.000 4.338 4.030 4.772 . 0 0 "[ . 1 . 2]" 1
219 1 25 MET HG2 1 48 TYR QD 3.500 . 5.500 2.695 2.327 3.186 . 0 0 "[ . 1 . 2]" 1
220 1 25 MET HG3 1 48 TYR QD 5.000 . 7.000 3.804 3.191 4.259 . 0 0 "[ . 1 . 2]" 1
221 1 25 MET HA 1 50 THR HA 2.800 . 2.800 2.165 2.057 2.263 . 0 0 "[ . 1 . 2]" 1
222 1 25 MET HA 1 50 THR MG 3.500 . 4.500 2.708 2.349 3.866 . 0 0 "[ . 1 . 2]" 1
223 1 25 MET HA 1 25 MET HB2 2.800 . 2.800 2.445 2.358 2.518 . 0 0 "[ . 1 . 2]" 1
224 1 25 MET HA 1 25 MET HB3 2.800 . 2.800 2.956 2.936 2.969 0.169 3 0 "[ . 1 . 2]" 1
225 1 25 MET HA 1 25 MET HG2 3.500 . 3.500 3.055 2.857 3.310 . 0 0 "[ . 1 . 2]" 1
226 1 25 MET HA 1 25 MET HG3 3.500 . 3.500 2.519 2.327 2.728 . 0 0 "[ . 1 . 2]" 1
227 1 25 MET H 1 25 MET HB2 2.800 . 2.800 2.877 2.740 3.036 0.236 18 0 "[ . 1 . 2]" 1
228 1 25 MET H 1 25 MET HB3 3.500 . 3.500 2.478 2.250 2.656 . 0 0 "[ . 1 . 2]" 1
229 1 25 MET H 1 25 MET HG2 5.000 . 5.000 4.425 4.250 4.530 . 0 0 "[ . 1 . 2]" 1
230 1 25 MET H 1 25 MET HG3 5.000 . 5.000 4.641 4.569 4.728 . 0 0 "[ . 1 . 2]" 1
231 1 25 MET H 1 37 ARG HA 3.500 . 3.500 2.722 2.529 2.883 . 0 0 "[ . 1 . 2]" 1
232 1 25 MET H 1 37 ARG HB3 5.000 . 5.000 5.061 4.973 5.133 0.133 15 0 "[ . 1 . 2]" 1
233 1 25 MET H 1 37 ARG HG2 5.000 . 5.000 4.193 3.301 5.068 0.068 2 0 "[ . 1 . 2]" 1
234 1 25 MET H 1 37 ARG HG3 5.000 . 5.000 3.244 2.663 3.862 . 0 0 "[ . 1 . 2]" 1
235 1 25 MET H 1 34 ILE MG 3.500 . 4.500 3.005 2.526 3.643 . 0 0 "[ . 1 . 2]" 1
236 1 25 MET H 1 34 ILE MD 5.000 . 6.000 4.498 4.113 4.793 . 0 0 "[ . 1 . 2]" 1
237 1 25 MET H 1 36 GLU H 3.500 . 3.500 3.210 3.016 3.403 . 0 0 "[ . 1 . 2]" 1
238 1 25 MET HA 1 51 GLU H 3.500 . 3.500 3.521 3.391 3.579 0.079 17 0 "[ . 1 . 2]" 1
239 1 26 PHE HA 1 27 ILE H 2.800 . 2.800 2.434 2.218 2.693 . 0 0 "[ . 1 . 2]" 1
240 1 26 PHE HB2 1 27 ILE H 3.500 . 3.500 2.553 2.120 3.111 . 0 0 "[ . 1 . 2]" 1
241 1 26 PHE HB3 1 27 ILE H 5.000 . 5.000 3.768 3.544 3.964 . 0 0 "[ . 1 . 2]" 1
242 1 26 PHE HB2 1 26 PHE QD 2.800 . 4.800 2.488 2.326 2.754 . 0 0 "[ . 1 . 2]" 1
243 1 26 PHE HB3 1 26 PHE QD 2.800 . 4.800 2.432 2.281 2.611 . 0 0 "[ . 1 . 2]" 1
244 1 26 PHE HA 1 26 PHE HB2 2.800 . 2.800 2.528 2.442 2.608 . 0 0 "[ . 1 . 2]" 1
245 1 26 PHE HA 1 26 PHE HB3 2.800 . 2.800 2.386 2.312 2.475 . 0 0 "[ . 1 . 2]" 1
246 1 26 PHE H 1 26 PHE QD 5.000 . 7.000 2.757 2.293 3.211 . 0 0 "[ . 1 . 2]" 1
247 1 26 PHE HA 1 36 GLU H 5.000 . 5.000 3.932 3.450 4.158 . 0 0 "[ . 1 . 2]" 1
248 1 26 PHE HA 1 35 SER H 3.500 . 3.500 2.181 1.992 2.623 . 0 0 "[ . 1 . 2]" 1
249 1 26 PHE QD 1 27 ILE H 5.000 . 7.000 3.712 3.021 4.480 . 0 0 "[ . 1 . 2]" 1
250 1 26 PHE QD 1 49 GLN QG 5.000 . 8.000 4.867 4.131 5.562 . 0 0 "[ . 1 . 2]" 1
251 1 26 PHE QD 1 49 GLN HB3 3.500 . 5.500 3.614 2.639 4.335 . 0 0 "[ . 1 . 2]" 1
252 1 26 PHE H 1 49 GLN H 3.500 . 3.500 2.952 2.797 3.035 . 0 0 "[ . 1 . 2]" 1
253 1 26 PHE QE 1 49 GLN HB3 3.500 . 5.500 2.685 2.120 3.556 . 0 0 "[ . 1 . 2]" 1
254 1 26 PHE QE 1 49 GLN HB2 3.500 . 5.500 3.608 2.515 4.743 . 0 0 "[ . 1 . 2]" 1
255 1 26 PHE QE 1 51 GLU H 5.000 . 7.000 3.170 2.414 5.214 . 0 0 "[ . 1 . 2]" 1
256 1 26 PHE QE 1 51 GLU QB 2.800 . 5.800 2.506 2.188 3.645 . 0 0 "[ . 1 . 2]" 1
257 1 26 PHE QE 1 51 GLU QG 5.000 . 7.000 2.438 2.095 3.726 . 0 0 "[ . 1 . 2]" 1
258 1 26 PHE HZ 1 51 GLU QB 3.500 . 4.500 3.058 2.267 3.633 . 0 0 "[ . 1 . 2]" 1
259 1 26 PHE HZ 1 51 GLU QG 5.000 . 5.000 4.272 3.543 4.746 . 0 0 "[ . 1 . 2]" 1
260 1 26 PHE QE 1 49 GLN QG 2.800 . 5.800 3.649 2.605 4.377 . 0 0 "[ . 1 . 2]" 1
261 1 26 PHE QD 1 28 ARG HA 3.500 . 5.500 3.188 2.590 4.306 . 0 0 "[ . 1 . 2]" 1
262 1 26 PHE QE 1 28 ARG HA 3.500 . 5.500 3.348 2.445 4.369 . 0 0 "[ . 1 . 2]" 1
263 1 26 PHE HA 1 34 ILE HA 3.500 . 3.500 2.869 2.253 3.513 0.013 18 0 "[ . 1 . 2]" 1
264 1 26 PHE HB3 1 34 ILE HA 5.000 . 5.000 2.518 2.170 3.048 . 0 0 "[ . 1 . 2]" 1
265 1 26 PHE QD 1 34 ILE MD 2.800 . 5.800 2.972 2.278 3.783 . 0 0 "[ . 1 . 2]" 1
266 1 26 PHE QD 1 34 ILE MG 5.000 . 8.000 4.053 3.178 4.960 . 0 0 "[ . 1 . 2]" 1
267 1 26 PHE HB2 1 31 ARG HA 5.000 . 5.000 2.850 2.184 4.140 . 0 0 "[ . 1 . 2]" 1
268 1 27 ILE HB 1 28 ARG H 5.000 . 5.000 4.156 3.933 4.365 . 0 0 "[ . 1 . 2]" 1
269 1 27 ILE MG 1 28 ARG H 3.500 . 4.500 2.557 2.301 2.915 . 0 0 "[ . 1 . 2]" 1
270 1 27 ILE HA 1 28 ARG H 2.800 . 2.800 2.202 2.082 2.272 . 0 0 "[ . 1 . 2]" 1
271 1 27 ILE HG12 1 28 ARG H 5.000 . 5.000 4.248 4.038 4.405 . 0 0 "[ . 1 . 2]" 1
272 1 27 ILE HG13 1 28 ARG H 5.000 . 5.000 4.984 4.788 5.038 0.038 13 0 "[ . 1 . 2]" 1
273 1 27 ILE MD 1 28 ARG H 5.000 . 6.000 5.015 4.868 5.060 . 0 0 "[ . 1 . 2]" 1
274 1 27 ILE HB 1 29 THR H 5.000 . 5.000 4.276 3.602 4.854 . 0 0 "[ . 1 . 2]" 1
275 1 27 ILE MG 1 29 THR H 3.500 . 4.500 2.176 1.912 2.460 . 0 0 "[ . 1 . 2]" 1
276 1 27 ILE HA 1 48 TYR QD 3.500 . 5.500 2.866 2.444 3.915 . 0 0 "[ . 1 . 2]" 1
277 1 27 ILE MG 1 48 TYR QD 5.000 . 8.000 4.304 3.950 4.581 . 0 0 "[ . 1 . 2]" 1
278 1 27 ILE HG12 1 48 TYR QD 5.000 . 7.000 3.150 2.577 3.506 . 0 0 "[ . 1 . 2]" 1
279 1 27 ILE MD 1 48 TYR QD 5.000 . 8.000 4.406 3.695 4.834 . 0 0 "[ . 1 . 2]" 1
280 1 27 ILE MG 1 48 TYR QE 5.000 . 8.000 4.529 4.085 4.997 . 0 0 "[ . 1 . 2]" 1
281 1 27 ILE HG12 1 48 TYR QE 3.500 . 5.500 2.835 2.422 3.367 . 0 0 "[ . 1 . 2]" 1
282 1 27 ILE MD 1 48 TYR QE 5.000 . 8.000 3.331 2.493 4.166 . 0 0 "[ . 1 . 2]" 1
283 1 27 ILE HA 1 48 TYR HA 2.800 . 2.800 2.209 2.135 2.355 . 0 0 "[ . 1 . 2]" 1
284 1 27 ILE HA 1 27 ILE MG 3.500 . 4.500 2.458 2.339 2.618 . 0 0 "[ . 1 . 2]" 1
285 1 27 ILE HB 1 27 ILE MD 3.500 . 4.500 2.416 2.352 2.494 . 0 0 "[ . 1 . 2]" 1
286 1 27 ILE HG12 1 27 ILE MG 3.500 . 4.500 2.377 2.312 2.458 . 0 0 "[ . 1 . 2]" 1
287 1 27 ILE MD 1 27 ILE MG 3.500 . 5.500 2.061 2.018 2.089 . 0 0 "[ . 1 . 2]" 1
288 1 27 ILE MG 1 30 HIS HD2 3.500 . 4.500 2.631 2.207 3.551 . 0 0 "[ . 1 . 2]" 1
289 1 27 ILE MD 1 30 HIS HD2 5.000 . 6.000 2.770 2.198 4.255 . 0 0 "[ . 1 . 2]" 1
290 1 27 ILE HB 1 30 HIS HD2 5.000 . 5.000 3.293 2.324 4.242 . 0 0 "[ . 1 . 2]" 1
291 1 27 ILE HA 1 49 GLN H 3.500 . 3.500 3.522 3.404 3.571 0.071 16 0 "[ . 1 . 2]" 1
292 1 28 ARG H 1 28 ARG HB2 3.500 . 3.500 2.373 2.171 3.529 0.029 1 0 "[ . 1 . 2]" 1
293 1 28 ARG H 1 28 ARG HB3 2.800 . 2.800 2.791 2.228 3.558 0.758 11 4 "[ . 1+ -*. *2]" 1
294 1 28 ARG HB3 1 29 THR H 3.500 . 3.500 2.746 2.083 3.652 0.152 1 0 "[ . 1 . 2]" 1
295 1 28 ARG HA 1 29 THR H 3.500 . 3.500 3.543 3.511 3.568 0.068 7 0 "[ . 1 . 2]" 1
296 1 28 ARG HA 1 30 HIS H 5.000 . 5.000 4.512 3.821 5.101 0.101 8 0 "[ . 1 . 2]" 1
297 1 28 ARG H 1 30 HIS H 5.000 . 5.000 4.331 4.016 5.000 . 0 0 "[ . 1 . 2]" 1
298 1 28 ARG HD2 1 46 TRP HD1 5.000 . 5.000 3.337 2.313 5.017 0.017 19 0 "[ . 1 . 2]" 1
299 1 28 ARG HD3 1 46 TRP HD1 5.000 . 5.000 3.572 2.603 5.004 0.004 1 0 "[ . 1 . 2]" 1
300 1 30 HIS HA 1 31 ARG H 2.800 . 2.800 2.494 2.242 2.687 . 0 0 "[ . 1 . 2]" 1
301 1 30 HIS QB 1 31 ARG H 5.000 . 5.000 3.932 3.801 3.990 . 0 0 "[ . 1 . 2]" 1
302 1 30 HIS QB 1 30 HIS HD2 3.500 . 3.500 2.664 2.610 2.724 . 0 0 "[ . 1 . 2]" 1
303 1 30 HIS QB 1 33 TYR H 5.000 . 5.000 4.332 3.466 4.869 . 0 0 "[ . 1 . 2]" 1
304 1 30 HIS H 1 30 HIS QB 3.500 . 3.500 2.648 2.468 2.927 . 0 0 "[ . 1 . 2]" 1
305 1 30 HIS HA 1 32 GLU H 5.000 . 5.000 3.508 3.249 3.847 . 0 0 "[ . 1 . 2]" 1
306 1 30 HIS QB 1 32 GLU H 5.000 . 5.000 4.199 3.942 4.637 . 0 0 "[ . 1 . 2]" 1
307 1 31 ARG HA 1 32 GLU H 3.500 . 3.500 3.526 3.493 3.551 0.051 4 0 "[ . 1 . 2]" 1
308 1 31 ARG HB2 1 32 GLU H 5.000 . 5.000 3.079 2.454 4.113 . 0 0 "[ . 1 . 2]" 1
309 1 31 ARG HB3 1 32 GLU H 5.000 . 5.000 3.681 2.804 4.275 . 0 0 "[ . 1 . 2]" 1
310 1 31 ARG HG2 1 32 GLU H 5.000 . 5.000 4.198 2.355 5.040 0.040 7 0 "[ . 1 . 2]" 1
311 1 31 ARG HG3 1 32 GLU H 5.000 . 5.000 4.064 2.247 5.036 0.036 15 0 "[ . 1 . 2]" 1
312 1 31 ARG H 1 31 ARG HB2 3.500 . 3.500 2.775 2.041 3.552 0.052 8 0 "[ . 1 . 2]" 1
313 1 31 ARG H 1 31 ARG HB3 3.500 . 3.500 3.187 2.295 3.561 0.061 9 0 "[ . 1 . 2]" 1
314 1 31 ARG H 1 31 ARG HG2 3.500 . 3.500 2.727 1.950 3.577 0.077 19 0 "[ . 1 . 2]" 1
315 1 31 ARG H 1 31 ARG HG3 3.500 . 3.500 2.898 1.892 3.614 0.114 11 0 "[ . 1 . 2]" 1
316 1 31 ARG H 1 32 GLU H 3.500 . 3.500 2.901 2.628 3.119 . 0 0 "[ . 1 . 2]" 1
317 1 31 ARG HA 1 33 TYR H 5.000 . 5.000 3.675 3.293 3.943 . 0 0 "[ . 1 . 2]" 1
318 1 32 GLU HA 1 33 TYR H 2.800 . 2.800 2.813 2.641 3.208 0.408 6 0 "[ . 1 . 2]" 1
319 1 32 GLU HB2 1 33 TYR H 5.000 . 5.000 4.361 2.788 4.683 . 0 0 "[ . 1 . 2]" 1
320 1 32 GLU HB3 1 33 TYR H 5.000 . 5.000 4.435 3.782 4.709 . 0 0 "[ . 1 . 2]" 1
321 1 32 GLU HG2 1 33 TYR H 5.000 . 5.000 4.612 3.516 5.044 0.044 6 0 "[ . 1 . 2]" 1
322 1 32 GLU HG3 1 33 TYR H 5.000 . 5.000 4.972 4.501 5.087 0.087 17 0 "[ . 1 . 2]" 1
323 1 32 GLU H 1 33 TYR H 3.500 . 3.500 3.237 2.469 3.487 . 0 0 "[ . 1 . 2]" 1
324 1 32 GLU H 1 32 GLU HB2 2.800 . 2.800 2.777 2.401 3.583 0.783 12 6 "[ * . * 1 + *. - *]" 1
325 1 32 GLU H 1 32 GLU HB3 3.500 . 3.500 3.033 2.420 3.560 0.060 15 0 "[ . 1 . 2]" 1
326 1 32 GLU H 1 32 GLU HG2 5.000 . 5.000 3.505 1.949 4.575 . 0 0 "[ . 1 . 2]" 1
327 1 32 GLU H 1 32 GLU HG3 5.000 . 5.000 3.217 2.183 4.492 . 0 0 "[ . 1 . 2]" 1
328 1 33 TYR HA 1 34 ILE H 2.800 . 2.800 2.221 2.153 2.331 . 0 0 "[ . 1 . 2]" 1
329 1 33 TYR HB2 1 34 ILE H 5.000 . 5.000 4.447 4.191 4.626 . 0 0 "[ . 1 . 2]" 1
330 1 33 TYR HB3 1 34 ILE H 5.000 . 5.000 4.438 3.802 4.573 . 0 0 "[ . 1 . 2]" 1
331 1 33 TYR HB2 1 33 TYR QD 2.800 . 4.800 2.627 2.361 2.804 . 0 0 "[ . 1 . 2]" 1
332 1 33 TYR HB3 1 33 TYR QD 2.800 . 4.800 2.344 2.292 2.516 . 0 0 "[ . 1 . 2]" 1
333 1 33 TYR H 1 33 TYR HB2 3.500 . 3.500 3.434 2.939 3.557 0.057 8 0 "[ . 1 . 2]" 1
334 1 33 TYR H 1 33 TYR HB3 3.500 . 3.500 2.887 2.531 3.164 . 0 0 "[ . 1 . 2]" 1
335 1 33 TYR HA 1 33 TYR HB2 2.800 . 2.800 2.446 2.389 2.628 . 0 0 "[ . 1 . 2]" 1
336 1 33 TYR HA 1 33 TYR QD 3.500 . 5.500 2.524 2.232 3.051 . 0 0 "[ . 1 . 2]" 1
337 1 33 TYR QE 1 35 SER HA 3.500 . 5.500 2.935 2.469 3.524 . 0 0 "[ . 1 . 2]" 1
338 1 34 ILE HA 1 35 SER H 2.800 . 2.800 2.137 2.071 2.301 . 0 0 "[ . 1 . 2]" 1
339 1 34 ILE MG 1 35 SER H 3.500 . 4.500 2.924 2.312 3.461 . 0 0 "[ . 1 . 2]" 1
340 1 34 ILE MD 1 35 SER H 5.000 . 6.000 3.949 3.852 4.051 . 0 0 "[ . 1 . 2]" 1
341 1 34 ILE H 1 34 ILE MD 5.000 . 6.000 3.115 2.970 3.459 . 0 0 "[ . 1 . 2]" 1
342 1 34 ILE H 1 34 ILE MG 3.500 . 4.500 3.799 3.764 3.834 . 0 0 "[ . 1 . 2]" 1
343 1 34 ILE H 1 34 ILE HB 2.800 . 2.800 2.578 2.481 2.654 . 0 0 "[ . 1 . 2]" 1
344 1 34 ILE HA 1 34 ILE MG 3.500 . 4.500 2.292 2.216 2.385 . 0 0 "[ . 1 . 2]" 1
345 1 34 ILE MG 1 36 GLU H 3.500 . 4.500 2.894 2.322 3.517 . 0 0 "[ . 1 . 2]" 1
346 1 35 SER HA 1 36 GLU H 5.000 . 5.000 3.583 3.502 3.637 . 0 0 "[ . 1 . 2]" 1
347 1 35 SER H 1 35 SER HB2 3.500 . 3.500 2.668 2.333 3.794 0.294 2 0 "[ . 1 . 2]" 1
348 1 35 SER HB2 1 36 GLU H 3.500 . 3.500 2.816 2.342 3.995 0.495 15 0 "[ . 1 . 2]" 1
349 1 35 SER HB3 1 36 GLU H 5.000 . 5.000 3.753 3.025 4.286 . 0 0 "[ . 1 . 2]" 1
350 1 35 SER H 1 36 GLU H 3.500 . 3.500 2.335 2.153 2.607 . 0 0 "[ . 1 . 2]" 1
351 1 33 TYR QE 1 35 SER HB3 5.000 . 7.000 3.612 2.956 4.950 . 0 0 "[ . 1 . 2]" 1
352 1 33 TYR QD 1 35 SER HB3 5.000 . 7.000 4.519 3.362 5.240 . 0 0 "[ . 1 . 2]" 1
353 1 36 GLU HA 1 37 ARG H 2.800 . 2.800 2.523 2.424 2.646 . 0 0 "[ . 1 . 2]" 1
354 1 36 GLU HB2 1 37 ARG H 5.000 . 5.000 3.874 3.564 4.164 . 0 0 "[ . 1 . 2]" 1
355 1 36 GLU HB3 1 37 ARG H 5.000 . 5.000 3.293 2.184 3.901 . 0 0 "[ . 1 . 2]" 1
356 1 36 GLU QG 1 37 ARG H . . 3.500 2.294 1.889 3.458 . 0 0 "[ . 1 . 2]" 1
357 1 36 GLU HA 1 36 GLU QG . . 3.500 2.489 2.263 2.697 . 0 0 "[ . 1 . 2]" 1
358 1 36 GLU H 1 36 GLU HB3 3.500 . 3.500 3.113 2.776 3.809 0.309 2 0 "[ . 1 . 2]" 1
359 1 37 ARG HA 1 38 GLY H 2.800 . 2.800 2.389 2.300 2.498 . 0 0 "[ . 1 . 2]" 1
360 1 37 ARG HB2 1 38 GLY H 5.000 . 5.000 3.850 3.574 4.129 . 0 0 "[ . 1 . 2]" 1
361 1 37 ARG HG2 1 38 GLY H 3.500 . 3.500 3.650 3.353 4.202 0.702 2 4 "[ +*-. * . 2]" 1
362 1 37 ARG HA 1 37 ARG HG2 3.500 . 3.500 2.858 2.244 3.544 0.044 2 0 "[ . 1 . 2]" 1
363 1 37 ARG H 1 37 ARG HB2 3.500 . 3.500 2.732 2.577 2.973 . 0 0 "[ . 1 . 2]" 1
364 1 37 ARG H 1 37 ARG HG2 5.000 . 5.000 4.720 4.240 5.018 0.018 2 0 "[ . 1 . 2]" 1
365 1 37 ARG H 1 37 ARG HG3 5.000 . 5.000 3.883 3.395 4.451 . 0 0 "[ . 1 . 2]" 1
366 1 37 ARG HA 1 59 ASN QD 5.000 . 5.000 3.688 3.458 3.940 . 0 0 "[ . 1 . 2]" 1
367 1 37 ARG HB2 1 59 ASN QD 5.000 . 5.000 3.799 3.256 4.264 . 0 0 "[ . 1 . 2]" 1
368 1 37 ARG HG2 1 59 ASN QD 5.000 . 5.000 2.900 2.327 3.382 . 0 0 "[ . 1 . 2]" 1
369 1 37 ARG HG3 1 59 ASN QD 5.000 . 5.000 4.044 3.207 4.436 . 0 0 "[ . 1 . 2]" 1
370 1 38 GLY QA 1 39 CYS H 2.800 . 3.800 2.223 2.164 2.310 . 0 0 "[ . 1 . 2]" 1
371 1 38 GLY H 1 59 ASN QD 3.500 . 3.500 2.394 1.963 2.818 . 0 0 "[ . 1 . 2]" 1
372 1 39 CYS HA 1 40 GLY H 2.800 . 2.800 2.308 2.191 2.386 . 0 0 "[ . 1 . 2]" 1
373 1 39 CYS HB2 1 40 GLY H 5.000 . 5.000 3.921 3.534 4.100 . 0 0 "[ . 1 . 2]" 1
374 1 39 CYS HB3 1 40 GLY H 5.000 . 5.000 3.596 2.625 4.515 . 0 0 "[ . 1 . 2]" 1
375 1 39 CYS H 1 39 CYS HB2 2.800 . 2.800 2.716 2.314 3.464 0.664 5 1 "[ + 1 . 2]" 1
376 1 39 CYS H 1 39 CYS HB3 3.500 . 3.500 2.770 1.931 3.576 0.076 6 0 "[ . 1 . 2]" 1
377 1 39 CYS HA 1 39 CYS HB3 2.800 . 2.800 2.788 2.406 3.042 0.242 3 0 "[ . 1 . 2]" 1
378 1 40 GLY H 1 41 CYS H 5.000 . 5.000 3.456 2.747 4.630 . 0 0 "[ . 1 . 2]" 1
379 1 40 GLY HA2 1 41 CYS H 3.500 . 3.500 2.389 1.920 3.447 . 0 0 "[ . 1 . 2]" 1
380 1 40 GLY HA3 1 41 CYS H 2.800 . 2.800 2.975 2.172 3.430 0.630 7 4 "[ - . + 1* * 2]" 1
381 1 40 GLY H 1 40 GLY HA2 2.800 . 2.800 2.251 2.170 2.287 . 0 0 "[ . 1 . 2]" 1
382 1 41 CYS HA 1 42 PRO HD2 2.800 . 2.800 2.447 2.230 2.878 0.078 17 0 "[ . 1 . 2]" 1
383 1 41 CYS HA 1 42 PRO HD3 2.800 . 2.800 2.543 2.247 2.744 . 0 0 "[ . 1 . 2]" 1
384 1 41 CYS H 1 41 CYS HB2 2.800 . 2.800 2.525 2.098 2.978 0.178 1 0 "[ . 1 . 2]" 1
385 1 41 CYS H 1 41 CYS HB3 2.800 . 2.800 2.814 2.591 2.952 0.152 3 0 "[ . 1 . 2]" 1
386 1 41 CYS HB2 1 52 CYS HB3 5.000 . 5.000 2.602 2.297 3.208 . 0 0 "[ . 1 . 2]" 1
387 1 41 CYS HB2 1 53 CYS H 5.000 . 5.000 4.099 3.303 5.149 0.149 19 0 "[ . 1 . 2]" 1
388 1 42 PRO HA 1 43 THR H 2.800 . 2.800 2.385 1.929 2.881 0.081 18 0 "[ . 1 . 2]" 1
389 1 42 PRO HB2 1 43 THR H 3.500 . 3.500 2.706 1.893 3.600 0.100 1 0 "[ . 1 . 2]" 1
390 1 42 PRO HB3 1 43 THR H 3.500 . 3.500 3.288 2.332 3.576 0.076 13 0 "[ . 1 . 2]" 1
391 1 42 PRO QG 1 43 THR H 5.000 . 6.000 3.845 2.848 4.130 . 0 0 "[ . 1 . 2]" 1
392 1 42 PRO HD2 1 50 THR MG 5.000 . 6.000 3.383 2.711 5.460 . 0 0 "[ . 1 . 2]" 1
393 1 43 THR HA 1 44 ALA H 2.800 . 2.800 2.483 2.210 3.198 0.398 9 0 "[ . 1 . 2]" 1
394 1 43 THR HB 1 44 ALA H 3.500 . 3.500 3.193 1.953 3.559 0.059 16 0 "[ . 1 . 2]" 1
395 1 43 THR MG 1 44 ALA H 2.800 . 3.800 2.547 1.923 3.246 . 0 0 "[ . 1 . 2]" 1
396 1 43 THR H 1 44 ALA H 5.000 . 5.000 4.230 1.950 4.666 . 0 0 "[ . 1 . 2]" 1
397 1 44 ALA HA 1 45 MET H 2.800 . 2.800 2.317 2.176 2.594 . 0 0 "[ . 1 . 2]" 1
398 1 44 ALA MB 1 45 MET H 3.500 . 4.500 2.832 2.165 3.656 . 0 0 "[ . 1 . 2]" 1
399 1 44 ALA MB 1 48 TYR QD 5.000 . 8.000 4.067 3.394 5.039 . 0 0 "[ . 1 . 2]" 1
400 1 44 ALA MB 1 48 TYR HB3 5.000 . 6.000 2.822 2.437 3.836 . 0 0 "[ . 1 . 2]" 1
401 1 44 ALA MB 1 48 TYR HB2 3.500 . 4.500 2.551 2.162 3.468 . 0 0 "[ . 1 . 2]" 1
402 1 44 ALA MB 1 49 GLN H 5.000 . 6.000 3.746 3.358 4.252 . 0 0 "[ . 1 . 2]" 1
403 1 44 ALA MB 1 50 THR H 3.500 . 4.500 2.763 2.132 3.800 . 0 0 "[ . 1 . 2]" 1
404 1 44 ALA H 1 50 THR MG 5.000 . 6.000 4.388 2.884 4.980 . 0 0 "[ . 1 . 2]" 1
405 1 45 MET H 1 48 TYR QD 5.000 . 7.000 4.365 2.457 5.259 . 0 0 "[ . 1 . 2]" 1
406 1 45 MET HA 1 46 TRP H 2.800 . 2.800 2.396 2.225 2.655 . 0 0 "[ . 1 . 2]" 1
407 1 45 MET HB2 1 46 TRP H 5.000 . 5.000 3.729 3.157 3.997 . 0 0 "[ . 1 . 2]" 1
408 1 45 MET HB3 1 46 TRP H 3.500 . 3.500 2.555 2.055 3.005 . 0 0 "[ . 1 . 2]" 1
409 1 45 MET HG2 1 46 TRP H 5.000 . 5.000 4.452 3.838 5.042 0.042 1 0 "[ . 1 . 2]" 1
410 1 45 MET HG3 1 46 TRP H 5.000 . 5.000 4.796 4.234 5.033 0.033 7 0 "[ . 1 . 2]" 1
411 1 45 MET H 1 48 TYR HB2 5.000 . 5.000 3.470 2.615 3.995 . 0 0 "[ . 1 . 2]" 1
412 1 45 MET H 1 45 MET HB2 2.800 . 2.800 2.426 2.325 2.621 . 0 0 "[ . 1 . 2]" 1
413 1 45 MET H 1 45 MET HB3 3.500 . 3.500 3.586 3.547 3.657 0.157 19 0 "[ . 1 . 2]" 1
414 1 45 MET H 1 45 MET HG2 3.500 . 3.500 3.450 2.349 4.269 0.769 19 5 "[* - . 1 * * +2]" 1
415 1 45 MET H 1 45 MET HG3 5.000 . 5.000 3.306 2.143 4.224 . 0 0 "[ . 1 . 2]" 1
416 1 46 TRP HA 1 47 PRO HA 2.800 . 2.800 2.350 2.115 2.685 . 0 0 "[ . 1 . 2]" 1
417 1 46 TRP HA 1 48 TYR H 2.800 . 2.800 2.543 2.217 2.835 0.035 13 0 "[ . 1 . 2]" 1
418 1 46 TRP H 1 48 TYR H 5.000 . 5.000 4.313 4.016 4.576 . 0 0 "[ . 1 . 2]" 1
419 1 46 TRP H 1 46 TRP HE3 5.000 . 5.000 4.926 4.419 5.071 0.071 10 0 "[ . 1 . 2]" 1
420 1 46 TRP HA 1 46 TRP HD1 5.000 . 5.000 2.647 2.333 3.910 . 0 0 "[ . 1 . 2]" 1
421 1 46 TRP HA 1 46 TRP HB2 2.800 . 2.800 2.593 2.325 2.673 . 0 0 "[ . 1 . 2]" 1
422 1 46 TRP HB2 1 46 TRP HD1 3.500 . 3.500 3.097 2.908 3.924 0.424 1 0 "[ . 1 . 2]" 1
423 1 46 TRP H 1 46 TRP HB2 2.800 . 2.800 2.306 2.160 2.771 . 0 0 "[ . 1 . 2]" 1
424 1 46 TRP H 1 46 TRP HB3 2.800 . 2.800 2.643 2.368 2.753 . 0 0 "[ . 1 . 2]" 1
425 1 46 TRP HA 1 46 TRP HE3 5.000 . 5.000 4.906 3.925 5.034 0.034 15 0 "[ . 1 . 2]" 1
426 1 46 TRP HB2 1 46 TRP HE3 3.500 . 3.500 3.476 2.283 3.651 0.151 11 0 "[ . 1 . 2]" 1
427 1 46 TRP HB3 1 46 TRP HE3 3.500 . 3.500 2.481 2.305 3.650 0.150 1 0 "[ . 1 . 2]" 1
428 1 46 TRP HD1 1 47 PRO HB2 5.000 . 5.000 4.832 4.287 5.019 0.019 6 0 "[ . 1 . 2]" 1
429 1 46 TRP HD1 1 47 PRO HB3 5.000 . 5.000 4.348 2.765 5.022 0.022 10 0 "[ . 1 . 2]" 1
430 1 46 TRP HE1 1 47 PRO HB2 5.000 . 5.000 4.849 4.285 5.029 0.029 15 0 "[ . 1 . 2]" 1
431 1 46 TRP HE1 1 47 PRO HB3 5.000 . 5.000 4.201 3.001 4.897 . 0 0 "[ . 1 . 2]" 1
432 1 46 TRP HE1 1 47 PRO HA 5.000 . 5.000 3.614 3.328 3.880 . 0 0 "[ . 1 . 2]" 1
433 1 47 PRO HA 1 48 TYR H 3.500 . 3.500 3.224 2.657 3.516 0.016 15 0 "[ . 1 . 2]" 1
434 1 47 PRO HB2 1 48 TYR H 5.000 . 5.000 4.333 3.930 4.598 . 0 0 "[ . 1 . 2]" 1
435 1 47 PRO HB3 1 48 TYR H 5.000 . 5.000 4.680 4.490 4.794 . 0 0 "[ . 1 . 2]" 1
436 1 48 TYR HA 1 49 GLN H 2.800 . 2.800 2.291 2.229 2.422 . 0 0 "[ . 1 . 2]" 1
437 1 48 TYR HB3 1 49 GLN H 3.500 . 3.500 2.449 2.233 2.724 . 0 0 "[ . 1 . 2]" 1
438 1 48 TYR HB2 1 49 GLN H 5.000 . 5.000 3.721 3.545 3.946 . 0 0 "[ . 1 . 2]" 1
439 1 48 TYR HA 1 48 TYR QD 3.500 . 5.500 2.664 2.158 3.057 . 0 0 "[ . 1 . 2]" 1
440 1 48 TYR HB3 1 48 TYR QD 2.800 . 4.800 2.542 2.395 2.750 . 0 0 "[ . 1 . 2]" 1
441 1 48 TYR HB2 1 48 TYR QD 2.800 . 4.800 2.383 2.311 2.462 . 0 0 "[ . 1 . 2]" 1
442 1 48 TYR HB3 1 50 THR H 5.000 . 5.000 5.098 5.052 5.155 0.155 17 0 "[ . 1 . 2]" 1
443 1 28 ARG H 1 48 TYR HA 3.500 . 3.500 2.611 2.134 3.494 . 0 0 "[ . 1 . 2]" 1
444 1 48 TYR H 1 48 TYR QD 3.500 . 5.500 2.917 2.342 3.555 . 0 0 "[ . 1 . 2]" 1
445 1 48 TYR H 1 48 TYR QE 5.000 . 7.000 4.833 4.405 5.334 . 0 0 "[ . 1 . 2]" 1
446 1 48 TYR HA 1 48 TYR HB3 2.800 . 2.800 2.490 2.431 2.602 . 0 0 "[ . 1 . 2]" 1
447 1 48 TYR H 1 48 TYR HB2 2.800 . 2.800 2.432 2.287 2.553 . 0 0 "[ . 1 . 2]" 1
448 1 48 TYR QD 1 49 GLN H 5.000 . 7.000 3.466 2.837 3.802 . 0 0 "[ . 1 . 2]" 1
449 1 48 TYR QE 1 49 GLN H 5.000 . 7.000 5.707 5.151 5.985 . 0 0 "[ . 1 . 2]" 1
450 1 49 GLN HE22 1 49 GLN QG 3.500 . 4.500 3.371 3.250 3.568 . 0 0 "[ . 1 . 2]" 1
451 1 49 GLN H 1 49 GLN HB3 3.500 . 3.500 3.188 2.728 3.617 0.117 2 0 "[ . 1 . 2]" 1
452 1 49 GLN H 1 49 GLN HB2 3.500 . 3.500 3.073 2.454 3.445 . 0 0 "[ . 1 . 2]" 1
453 1 49 GLN HA 1 49 GLN HB2 2.800 . 2.800 2.674 2.215 2.959 0.159 2 0 "[ . 1 . 2]" 1
454 1 49 GLN HA 1 49 GLN QG 3.500 . 4.500 2.481 2.138 3.098 . 0 0 "[ . 1 . 2]" 1
455 1 49 GLN HA 1 50 THR H 2.800 . 2.800 2.178 2.019 2.369 . 0 0 "[ . 1 . 2]" 1
456 1 49 GLN HB3 1 50 THR H 3.500 . 3.500 3.564 2.741 3.978 0.478 7 0 "[ . 1 . 2]" 1
457 1 49 GLN HB2 1 50 THR H 5.000 . 5.000 4.141 3.684 4.483 . 0 0 "[ . 1 . 2]" 1
458 1 49 GLN QG 1 50 THR H 3.500 . 4.500 2.840 2.089 3.961 . 0 0 "[ . 1 . 2]" 1
459 1 50 THR HA 1 51 GLU H 2.800 . 2.800 2.203 2.147 2.293 . 0 0 "[ . 1 . 2]" 1
460 1 50 THR HB 1 51 GLU H 3.500 . 3.500 3.284 2.870 3.612 0.112 4 0 "[ . 1 . 2]" 1
461 1 50 THR MG 1 51 GLU H 3.500 . 4.500 3.191 2.166 3.616 . 0 0 "[ . 1 . 2]" 1
462 1 50 THR HA 1 50 THR MG 3.500 . 4.500 2.266 2.152 3.264 . 0 0 "[ . 1 . 2]" 1
463 1 50 THR H 1 50 THR HB 3.500 . 3.500 3.356 2.801 3.524 0.024 3 0 "[ . 1 . 2]" 1
464 1 50 THR H 1 51 GLU H 5.000 . 5.000 4.494 4.325 4.588 . 0 0 "[ . 1 . 2]" 1
465 1 51 GLU HA 1 52 CYS H 2.800 . 2.800 2.228 2.087 2.382 . 0 0 "[ . 1 . 2]" 1
466 1 51 GLU QB 1 52 CYS H 3.500 . 4.500 3.049 2.559 3.607 . 0 0 "[ . 1 . 2]" 1
467 1 51 GLU QG 1 52 CYS H 5.000 . 5.000 3.820 3.129 4.226 . 0 0 "[ . 1 . 2]" 1
468 1 51 GLU H 1 52 CYS H 5.000 . 5.000 4.327 4.243 4.442 . 0 0 "[ . 1 . 2]" 1
469 1 51 GLU HA 1 51 GLU QG . . 3.500 3.270 3.034 3.310 . 0 0 "[ . 1 . 2]" 1
470 1 51 GLU H 1 51 GLU QB 3.500 . 4.500 3.104 2.443 3.233 . 0 0 "[ . 1 . 2]" 1
471 1 51 GLU H 1 51 GLU QG 5.000 . 5.000 2.358 2.026 3.345 . 0 0 "[ . 1 . 2]" 1
472 1 52 CYS HA 1 53 CYS H 2.800 . 2.800 2.389 2.313 2.473 . 0 0 "[ . 1 . 2]" 1
473 1 52 CYS HB2 1 53 CYS H 5.000 . 5.000 3.394 2.992 3.796 . 0 0 "[ . 1 . 2]" 1
474 1 52 CYS HB3 1 53 CYS H 3.500 . 3.500 2.497 2.371 2.703 . 0 0 "[ . 1 . 2]" 1
475 1 52 CYS HA 1 52 CYS HB3 2.800 . 2.800 2.362 2.269 2.485 . 0 0 "[ . 1 . 2]" 1
476 1 52 CYS H 1 52 CYS HB2 2.800 . 2.800 2.575 2.330 2.836 0.036 19 0 "[ . 1 . 2]" 1
477 1 52 CYS H 1 52 CYS HB3 3.500 . 3.500 3.577 3.544 3.613 0.113 1 0 "[ . 1 . 2]" 1
478 1 53 CYS HA 1 54 LYS H 2.800 . 2.800 2.543 2.441 2.657 . 0 0 "[ . 1 . 2]" 1
479 1 53 CYS HB3 1 54 LYS H 5.000 . 5.000 3.849 3.714 3.999 . 0 0 "[ . 1 . 2]" 1
480 1 53 CYS HB2 1 54 LYS H 3.500 . 3.500 2.423 2.217 2.703 . 0 0 "[ . 1 . 2]" 1
481 1 53 CYS HA 1 53 CYS HB3 2.800 . 2.800 2.488 2.457 2.647 . 0 0 "[ . 1 . 2]" 1
482 1 53 CYS HA 1 53 CYS HB2 2.800 . 2.800 2.420 2.371 2.453 . 0 0 "[ . 1 . 2]" 1
483 1 53 CYS H 1 53 CYS HB3 3.500 . 3.500 3.448 3.166 3.508 0.008 13 0 "[ . 1 . 2]" 1
484 1 54 LYS HA 1 55 GLY H 2.800 . 2.800 2.269 2.181 2.611 . 0 0 "[ . 1 . 2]" 1
485 1 54 LYS HB2 1 55 GLY H 5.000 . 5.000 3.084 2.505 4.407 . 0 0 "[ . 1 . 2]" 1
486 1 54 LYS HB3 1 55 GLY H 5.000 . 5.000 3.969 3.704 4.712 . 0 0 "[ . 1 . 2]" 1
487 1 54 LYS H 1 55 GLY H 5.000 . 5.000 4.190 2.979 4.387 . 0 0 "[ . 1 . 2]" 1
488 1 54 LYS HA 1 54 LYS HB3 2.800 . 2.800 2.353 2.309 2.379 . 0 0 "[ . 1 . 2]" 1
489 1 54 LYS H 1 54 LYS HB2 3.500 . 3.500 3.624 3.596 3.661 0.161 2 0 "[ . 1 . 2]" 1
490 1 54 LYS H 1 54 LYS HB3 3.500 . 3.500 3.413 3.258 3.511 0.011 10 0 "[ . 1 . 2]" 1
491 1 55 GLY HA2 1 56 ASP H 2.800 . 2.800 2.301 1.923 2.402 . 0 0 "[ . 1 . 2]" 1
492 1 55 GLY HA3 1 56 ASP H 3.500 . 3.500 2.909 2.801 3.200 . 0 0 "[ . 1 . 2]" 1
493 1 56 ASP HA 1 57 ARG H 2.800 . 2.800 2.152 2.020 2.824 0.024 7 0 "[ . 1 . 2]" 1
494 1 56 ASP HB2 1 57 ARG H 3.500 . 3.500 3.773 3.140 4.374 0.874 20 7 "[* -* 1 ** . * +]" 1
495 1 56 ASP HB3 1 57 ARG H 5.000 . 5.000 3.562 2.586 4.287 . 0 0 "[ . 1 . 2]" 1
496 1 56 ASP H 1 56 ASP HB3 3.500 . 3.500 3.136 2.249 3.601 0.101 14 0 "[ . 1 . 2]" 1
497 1 56 ASP H 1 56 ASP HB2 3.500 . 3.500 2.895 2.303 3.569 0.069 19 0 "[ . 1 . 2]" 1
498 1 56 ASP HA 1 56 ASP HB2 2.800 . 2.800 2.745 2.228 3.045 0.245 5 0 "[ . 1 . 2]" 1
499 1 56 ASP H 1 58 CYS H 5.000 . 5.000 4.502 4.355 4.729 . 0 0 "[ . 1 . 2]" 1
500 1 56 ASP HA 1 58 CYS H 5.000 . 5.000 3.695 3.426 4.276 . 0 0 "[ . 1 . 2]" 1
501 1 56 ASP HB3 1 57 ARG QG 5.000 . 6.000 3.907 2.950 5.378 . 0 0 "[ . 1 . 2]" 1
502 1 56 ASP HB2 1 57 ARG QG 5.000 . 6.000 3.765 2.876 4.843 . 0 0 "[ . 1 . 2]" 1
503 1 57 ARG H 1 58 CYS H 3.500 . 3.500 3.059 2.857 3.552 0.052 7 0 "[ . 1 . 2]" 1
504 1 57 ARG HA 1 58 CYS H 3.500 . 3.500 2.980 2.841 3.164 . 0 0 "[ . 1 . 2]" 1
505 1 57 ARG H 1 57 ARG HB3 3.500 . 3.500 3.144 2.278 4.093 0.593 12 3 "[ * . -1 + . 2]" 1
506 1 57 ARG HA 1 59 ASN H 5.000 . 5.000 3.307 2.911 3.831 . 0 0 "[ . 1 . 2]" 1
507 1 58 CYS H 1 59 ASN H 3.500 . 3.500 2.769 2.618 2.910 . 0 0 "[ . 1 . 2]" 1
508 1 58 CYS HA 1 59 ASN H 5.000 . 5.000 3.539 3.510 3.607 . 0 0 "[ . 1 . 2]" 1
509 1 58 CYS HB3 1 59 ASN H 5.000 . 5.000 4.000 3.031 4.189 . 0 0 "[ . 1 . 2]" 1
510 1 58 CYS H 1 58 CYS HB3 2.800 . 2.800 2.424 2.153 2.578 . 0 0 "[ . 1 . 2]" 1
511 1 58 CYS H 1 58 CYS HB2 3.500 . 3.500 3.540 3.235 3.572 0.072 17 0 "[ . 1 . 2]" 1
512 1 58 CYS HA 1 58 CYS HB3 2.800 . 2.800 2.475 2.388 2.857 0.057 15 0 "[ . 1 . 2]" 1
513 1 58 CYS HA 1 58 CYS HB2 2.800 . 2.800 2.395 2.234 2.491 . 0 0 "[ . 1 . 2]" 1
514 1 59 ASN H 1 60 LYS H 3.500 . 3.500 3.524 3.417 3.560 0.060 20 0 "[ . 1 . 2]" 1
515 1 59 ASN HA 1 60 LYS H 5.000 . 5.000 2.529 2.361 2.707 . 0 0 "[ . 1 . 2]" 1
516 1 59 ASN H 1 59 ASN HB2 3.500 . 3.500 3.589 3.543 3.639 0.139 13 0 "[ . 1 . 2]" 1
517 1 59 ASN HA 1 59 ASN HB2 2.800 . 2.800 2.430 2.343 2.534 . 0 0 "[ . 1 . 2]" 1
518 1 59 ASN HA 1 59 ASN HB3 2.800 . 2.800 2.434 2.310 2.504 . 0 0 "[ . 1 . 2]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 38
_Distance_constraint_stats_list.Viol_count 217
_Distance_constraint_stats_list.Viol_total 79.207
_Distance_constraint_stats_list.Viol_max 0.123
_Distance_constraint_stats_list.Viol_rms 0.0123
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0052
_Distance_constraint_stats_list.Viol_average_violations_only 0.0183
_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 3 CYS 0.072 0.013 17 0 "[ . 1 . 2]"
1 15 LYS 0.020 0.009 15 0 "[ . 1 . 2]"
1 17 CYS 0.031 0.012 4 0 "[ . 1 . 2]"
1 21 THR 0.391 0.082 7 0 "[ . 1 . 2]"
1 22 CYS 0.243 0.053 17 0 "[ . 1 . 2]"
1 23 TYR 0.422 0.039 2 0 "[ . 1 . 2]"
1 24 LYS 0.056 0.044 17 0 "[ . 1 . 2]"
1 25 MET 1.192 0.067 2 0 "[ . 1 . 2]"
1 26 PHE 0.036 0.012 3 0 "[ . 1 . 2]"
1 36 GLU 1.192 0.067 2 0 "[ . 1 . 2]"
1 38 GLY 0.422 0.039 2 0 "[ . 1 . 2]"
1 39 CYS 0.031 0.012 4 0 "[ . 1 . 2]"
1 40 GLY 0.391 0.082 7 0 "[ . 1 . 2]"
1 41 CYS 0.407 0.061 19 0 "[ . 1 . 2]"
1 49 GLN 0.036 0.012 3 0 "[ . 1 . 2]"
1 51 GLU 0.056 0.044 17 0 "[ . 1 . 2]"
1 52 CYS 0.407 0.061 19 0 "[ . 1 . 2]"
1 53 CYS 0.590 0.053 17 0 "[ . 1 . 2]"
1 55 GLY 0.764 0.123 7 0 "[ . 1 . 2]"
1 58 CYS 1.163 0.123 7 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 22 CYS H 1 53 CYS O . . 2.000 1.829 1.792 1.891 0.008 6 0 "[ . 1 . 2]" 2
2 1 22 CYS N 1 53 CYS O . 2.800 3.000 2.820 2.786 2.859 0.014 17 0 "[ . 1 . 2]" 2
3 1 3 CYS H 1 15 LYS O . . 2.000 1.885 1.828 2.009 0.009 15 0 "[ . 1 . 2]" 2
4 1 3 CYS N 1 15 LYS O . 2.800 3.000 2.884 2.823 3.002 0.002 2 0 "[ . 1 . 2]" 2
5 1 23 TYR H 1 38 GLY O . . 2.000 1.835 1.801 1.976 . 0 0 "[ . 1 . 2]" 2
6 1 23 TYR N 1 38 GLY O . 2.800 3.000 2.801 2.778 2.838 0.022 14 0 "[ . 1 . 2]" 2
7 1 24 LYS H 1 51 GLU O . . 2.000 1.904 1.819 1.948 . 0 0 "[ . 1 . 2]" 2
8 1 24 LYS N 1 51 GLU O . 2.800 3.000 2.897 2.825 2.946 . 0 0 "[ . 1 . 2]" 2
9 1 25 MET H 1 36 GLU O . . 2.000 1.795 1.784 1.816 0.016 2 0 "[ . 1 . 2]" 2
10 1 25 MET N 1 36 GLU O . 2.800 3.000 2.771 2.746 2.789 0.054 11 0 "[ . 1 . 2]" 2
11 1 26 PHE H 1 49 GLN O . . 2.000 1.851 1.788 1.912 0.012 3 0 "[ . 1 . 2]" 2
12 1 26 PHE N 1 49 GLN O . 2.800 3.000 2.861 2.801 2.931 . 0 0 "[ . 1 . 2]" 2
13 1 25 MET O 1 36 GLU H . . 2.000 1.994 1.884 2.067 0.067 2 0 "[ . 1 . 2]" 2
14 1 25 MET O 1 36 GLU N . 2.800 3.000 2.988 2.898 3.050 0.050 14 0 "[ . 1 . 2]" 2
15 1 23 TYR O 1 38 GLY H . . 2.000 1.963 1.857 2.024 0.024 15 0 "[ . 1 . 2]" 2
16 1 23 TYR O 1 38 GLY N . 2.800 3.000 2.964 2.863 3.039 0.039 2 0 "[ . 1 . 2]" 2
17 1 26 PHE O 1 49 GLN H . . 2.000 1.852 1.795 1.918 0.005 4 0 "[ . 1 . 2]" 2
18 1 26 PHE O 1 49 GLN N . 2.800 3.000 2.830 2.788 2.874 0.012 7 0 "[ . 1 . 2]" 2
19 1 24 LYS O 1 51 GLU H . . 2.000 1.924 1.843 2.044 0.044 17 0 "[ . 1 . 2]" 2
20 1 24 LYS O 1 51 GLU N . 2.800 3.000 2.917 2.849 3.012 0.012 17 0 "[ . 1 . 2]" 2
21 1 22 CYS O 1 53 CYS H . . 2.000 1.929 1.858 1.995 . 0 0 "[ . 1 . 2]" 2
22 1 22 CYS O 1 53 CYS N . 2.800 3.000 2.855 2.747 2.978 0.053 17 0 "[ . 1 . 2]" 2
23 1 21 THR O 1 40 GLY H . . 2.000 1.905 1.824 2.053 0.053 18 0 "[ . 1 . 2]" 2
24 1 21 THR O 1 40 GLY N . 2.800 3.000 2.794 2.718 2.901 0.082 7 0 "[ . 1 . 2]" 2
25 1 55 GLY O 1 58 CYS H . . 2.000 2.030 1.978 2.123 0.123 7 0 "[ . 1 . 2]" 2
26 1 55 GLY O 1 58 CYS N . 2.800 3.000 2.984 2.819 3.025 0.025 2 0 "[ . 1 . 2]" 2
27 1 3 CYS SG 1 22 CYS SG . . 2.100 2.067 2.053 2.081 . 0 0 "[ . 1 . 2]" 2
28 1 3 CYS SG 1 22 CYS CB . 3.000 3.100 3.022 2.987 3.064 0.013 15 0 "[ . 1 . 2]" 2
29 1 3 CYS CB 1 22 CYS SG . 3.000 3.100 3.026 2.987 3.085 0.013 17 0 "[ . 1 . 2]" 2
30 1 17 CYS SG 1 39 CYS SG . . 2.100 2.072 2.061 2.093 . 0 0 "[ . 1 . 2]" 2
31 1 17 CYS SG 1 39 CYS CB . 3.000 3.100 3.040 3.009 3.068 . 0 0 "[ . 1 . 2]" 2
32 1 17 CYS CB 1 39 CYS SG . 3.000 3.100 3.019 2.988 3.083 0.012 4 0 "[ . 1 . 2]" 2
33 1 41 CYS SG 1 52 CYS SG . . 2.100 2.072 2.064 2.090 . 0 0 "[ . 1 . 2]" 2
34 1 41 CYS SG 1 52 CYS CB . 3.000 3.100 3.064 2.981 3.132 0.032 1 0 "[ . 1 . 2]" 2
35 1 41 CYS CB 1 52 CYS SG . 3.000 3.100 3.041 2.984 3.161 0.061 19 0 "[ . 1 . 2]" 2
36 1 53 CYS SG 1 58 CYS SG . . 2.100 2.080 2.053 2.085 . 0 0 "[ . 1 . 2]" 2
37 1 53 CYS SG 1 58 CYS CB . 3.000 3.100 3.104 3.070 3.127 0.027 5 0 "[ . 1 . 2]" 2
38 1 53 CYS CB 1 58 CYS SG . 3.000 3.100 3.103 3.018 3.124 0.024 20 0 "[ . 1 . 2]" 2
stop_
save_
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