NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
381216 |
1iy5   |
5469 | cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1iy5
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 548
_Distance_constraint_stats_list.Viol_count 682
_Distance_constraint_stats_list.Viol_total 876.658
_Distance_constraint_stats_list.Viol_max 1.898
_Distance_constraint_stats_list.Viol_rms 0.0692
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0071
_Distance_constraint_stats_list.Viol_average_violations_only 0.0857
_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 2 VAL 0.813 0.218 8 0 "[ . 1 .]"
1 3 SER 0.636 0.218 8 0 "[ . 1 .]"
1 4 VAL 0.387 0.088 14 0 "[ . 1 .]"
1 5 ASP 1.347 0.420 14 0 "[ . 1 .]"
1 6 CYS 22.773 1.898 1 14 "[+******-***** *]"
1 7 SER 0.325 0.079 10 0 "[ . 1 .]"
1 8 GLU 0.475 0.263 15 0 "[ . 1 .]"
1 9 TYR 1.679 0.263 15 0 "[ . 1 .]"
1 10 PRO 0.000 0.000 . 0 "[ . 1 .]"
1 11 LYS 0.363 0.057 1 0 "[ . 1 .]"
1 12 PRO 0.031 0.031 9 0 "[ . 1 .]"
1 13 ALA 0.000 0.000 . 0 "[ . 1 .]"
1 14 CYS 0.005 0.005 7 0 "[ . 1 .]"
1 15 THR 0.230 0.062 15 0 "[ . 1 .]"
1 16 MET 0.000 0.000 . 0 "[ . 1 .]"
1 17 GLU 0.364 0.062 15 0 "[ . 1 .]"
1 18 TYR 2.483 0.196 4 0 "[ . 1 .]"
1 19 ARG 3.042 0.196 4 0 "[ . 1 .]"
1 20 PRO 0.000 0.000 . 0 "[ . 1 .]"
1 21 LEU 1.452 0.175 12 0 "[ . 1 .]"
1 22 CYS 0.827 0.102 12 0 "[ . 1 .]"
1 23 GLY 0.536 0.103 14 0 "[ . 1 .]"
1 24 SER 3.246 0.239 3 0 "[ . 1 .]"
1 25 ASP 1.290 0.060 9 0 "[ . 1 .]"
1 26 ASN 0.728 0.060 9 0 "[ . 1 .]"
1 27 LYS 0.883 0.103 14 0 "[ . 1 .]"
1 28 THR 0.000 0.000 . 0 "[ . 1 .]"
1 29 TYR 3.777 0.210 6 0 "[ . 1 .]"
1 30 GLY 0.000 0.000 . 0 "[ . 1 .]"
1 31 ASN 3.746 0.157 1 0 "[ . 1 .]"
1 32 LYS 2.003 0.117 8 0 "[ . 1 .]"
1 33 CYS 1.731 0.183 15 0 "[ . 1 .]"
1 34 ASN 2.693 0.482 5 0 "[ . 1 .]"
1 35 PHE 1.879 0.143 3 0 "[ . 1 .]"
1 36 CYS 22.778 1.898 1 14 "[+******-***** *]"
1 37 ASN 3.985 0.158 15 0 "[ . 1 .]"
1 38 ALA 1.779 0.058 10 0 "[ . 1 .]"
1 39 VAL 2.010 0.068 3 0 "[ . 1 .]"
1 40 VAL 2.829 0.158 15 0 "[ . 1 .]"
1 41 GLU 0.290 0.045 15 0 "[ . 1 .]"
1 42 SER 0.012 0.012 15 0 "[ . 1 .]"
1 43 ASN 0.573 0.230 14 0 "[ . 1 .]"
1 44 GLY 0.121 0.068 3 0 "[ . 1 .]"
1 45 THR 0.000 0.000 . 0 "[ . 1 .]"
1 46 LEU 0.965 0.121 12 0 "[ . 1 .]"
1 47 THR 1.974 0.285 10 0 "[ . 1 .]"
1 48 LEU 5.267 0.239 3 0 "[ . 1 .]"
1 49 SER 0.317 0.093 12 0 "[ . 1 .]"
1 50 HIS 1.965 0.231 12 0 "[ . 1 .]"
1 51 PHE 3.209 0.231 12 0 "[ . 1 .]"
1 52 GLY 0.044 0.018 10 0 "[ . 1 .]"
1 53 LYS 0.741 0.102 12 0 "[ . 1 .]"
1 54 CYS 0.053 0.024 4 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 2 VAL H 1 2 VAL HB 2.000 . 3.500 3.015 2.712 3.530 0.030 10 0 "[ . 1 .]" 1
2 1 2 VAL H 1 2 VAL QG 2.000 . 6.400 2.208 1.826 3.017 . 0 0 "[ . 1 .]" 1
3 1 2 VAL HA 1 3 SER H 2.000 . 3.500 2.972 2.185 3.571 0.071 13 0 "[ . 1 .]" 1
4 1 2 VAL HB 1 48 LEU MD2 4.000 . 6.400 4.259 2.273 5.259 . 0 0 "[ . 1 .]" 1
5 1 2 VAL QG 1 3 SER H 2.000 . 7.900 2.487 1.582 3.358 0.218 8 0 "[ . 1 .]" 1
6 1 2 VAL MG2 1 48 LEU H 5.000 . 7.400 4.300 1.790 6.220 0.010 4 0 "[ . 1 .]" 1
7 1 2 VAL QG 1 48 LEU MD2 3.500 . 8.300 2.496 1.667 3.457 0.133 11 0 "[ . 1 .]" 1
8 1 2 VAL MG2 1 48 LEU MD1 3.500 . 8.300 4.498 2.792 5.687 . 0 0 "[ . 1 .]" 1
9 1 2 VAL MG1 1 51 PHE QE 3.500 . 5.900 3.709 1.846 4.793 . 0 0 "[ . 1 .]" 1
10 1 2 VAL MG2 1 51 PHE QE 3.500 . 5.900 3.734 1.800 4.806 . 0 0 "[ . 1 .]" 1
11 1 3 SER H 1 3 SER QB 2.500 . 3.500 2.945 2.305 3.242 . 0 0 "[ . 1 .]" 1
12 1 3 SER HA 1 4 VAL H 5.000 . 5.000 2.926 2.189 3.596 . 0 0 "[ . 1 .]" 1
13 1 3 SER QB 1 48 LEU H 5.000 . 6.000 5.064 3.846 5.497 . 0 0 "[ . 1 .]" 1
14 1 4 VAL H 1 4 VAL HB 4.000 . 4.000 3.135 2.299 3.924 . 0 0 "[ . 1 .]" 1
15 1 4 VAL H 1 4 VAL MG1 3.000 . 5.400 3.098 1.936 4.068 . 0 0 "[ . 1 .]" 1
16 1 4 VAL H 1 4 VAL MG2 3.000 . 5.400 2.764 1.875 3.845 . 0 0 "[ . 1 .]" 1
17 1 4 VAL HA 1 5 ASP H 2.500 . 2.500 2.454 2.292 2.588 0.088 14 0 "[ . 1 .]" 1
18 1 4 VAL HB 1 5 ASP H 4.000 . 4.000 3.291 2.231 4.003 0.003 9 0 "[ . 1 .]" 1
19 1 4 VAL HB 1 21 LEU MD1 5.000 . 7.400 5.063 3.487 5.954 . 0 0 "[ . 1 .]" 1
20 1 4 VAL HB 1 35 PHE QD 4.000 . 6.400 4.261 1.975 5.756 . 0 0 "[ . 1 .]" 1
21 1 4 VAL HB 1 51 PHE QE 5.000 . 5.000 4.433 2.780 4.983 . 0 0 "[ . 1 .]" 1
22 1 5 ASP H 1 5 ASP HB3 3.000 . 3.000 2.809 2.334 3.420 0.420 14 0 "[ . 1 .]" 1
23 1 5 ASP H 1 5 ASP HB2 3.000 . 3.000 2.592 2.201 2.888 . 0 0 "[ . 1 .]" 1
24 1 5 ASP HB3 1 7 SER H 4.500 . 4.500 3.766 3.127 4.390 . 0 0 "[ . 1 .]" 1
25 1 5 ASP HB2 1 7 SER H 5.000 . 5.000 4.853 4.512 5.079 0.079 10 0 "[ . 1 .]" 1
26 1 6 CYS H 1 6 CYS QB 2.800 . 3.800 2.543 2.220 3.124 . 0 0 "[ . 1 .]" 1
27 1 6 CYS H 1 7 SER H 3.500 . 3.500 3.136 2.485 3.562 0.062 7 0 "[ . 1 .]" 1
28 1 6 CYS HA 1 7 SER H 3.500 . 3.500 2.776 2.532 3.075 . 0 0 "[ . 1 .]" 1
29 1 6 CYS HA 1 8 GLU H 5.000 . 5.000 3.632 3.020 4.985 . 0 0 "[ . 1 .]" 1
30 1 6 CYS HA 1 9 TYR H 5.000 . 5.000 4.662 3.779 5.025 0.025 12 0 "[ . 1 .]" 1
31 1 6 CYS HA 1 9 TYR HE1 4.000 . 4.000 3.114 2.123 3.724 . 0 0 "[ . 1 .]" 1
32 1 6 CYS HA 1 36 CYS QB 3.500 . 3.500 3.166 2.740 3.365 . 0 0 "[ . 1 .]" 1
33 1 6 CYS QB 1 7 SER H 4.000 . 5.000 3.852 3.685 3.915 . 0 0 "[ . 1 .]" 1
34 1 6 CYS QB 1 9 TYR H 5.000 . 6.000 4.122 3.168 5.061 . 0 0 "[ . 1 .]" 1
35 1 6 CYS QB 1 36 CYS QB 4.000 3.800 5.000 2.362 1.902 4.137 1.898 1 14 "[+******-***** *]" 1
36 1 7 SER H 1 7 SER QB 3.500 . 4.500 2.399 2.156 2.939 . 0 0 "[ . 1 .]" 1
37 1 7 SER HA 1 8 GLU H 5.000 . 5.000 3.381 2.316 3.602 . 0 0 "[ . 1 .]" 1
38 1 8 GLU H 1 8 GLU QB 3.500 . 4.500 2.826 2.083 3.324 . 0 0 "[ . 1 .]" 1
39 1 8 GLU H 1 8 GLU QG 3.500 . 4.500 2.351 1.876 3.728 . 0 0 "[ . 1 .]" 1
40 1 8 GLU H 1 9 TYR H 3.500 . 3.500 3.107 2.519 3.553 0.053 13 0 "[ . 1 .]" 1
41 1 8 GLU H 1 9 TYR HE1 4.300 . 4.300 4.063 3.103 4.563 0.263 15 0 "[ . 1 .]" 1
42 1 8 GLU HA 1 9 TYR H 3.500 . 3.500 2.733 2.283 3.357 . 0 0 "[ . 1 .]" 1
43 1 8 GLU QB 1 9 TYR H 5.000 . 6.000 3.853 3.422 4.071 . 0 0 "[ . 1 .]" 1
44 1 8 GLU QG 1 9 TYR HE1 5.000 . 6.000 4.105 1.972 5.346 . 0 0 "[ . 1 .]" 1
45 1 9 TYR H 1 9 TYR QB 2.800 . 3.800 2.394 2.191 2.617 . 0 0 "[ . 1 .]" 1
46 1 9 TYR H 1 40 VAL MG2 5.000 . 7.400 4.298 3.704 4.936 . 0 0 "[ . 1 .]" 1
47 1 9 TYR HA 1 9 TYR HD2 3.500 . 3.500 3.351 3.242 3.472 . 0 0 "[ . 1 .]" 1
48 1 9 TYR HA 1 9 TYR HD1 3.500 . 3.500 3.426 3.163 3.564 0.064 1 0 "[ . 1 .]" 1
49 1 9 TYR HA 1 10 PRO HA 3.500 . 3.500 2.399 2.313 2.540 . 0 0 "[ . 1 .]" 1
50 1 9 TYR QB 1 40 VAL MG1 4.000 . 7.400 3.921 3.417 4.614 . 0 0 "[ . 1 .]" 1
51 1 9 TYR QB 1 40 VAL MG2 3.000 . 6.400 2.104 1.792 2.764 0.008 5 0 "[ . 1 .]" 1
52 1 9 TYR HD2 1 10 PRO HA 2.800 . 2.800 2.184 1.852 2.587 . 0 0 "[ . 1 .]" 1
53 1 9 TYR HD2 1 11 LYS H 2.800 . 2.800 2.727 2.469 2.853 0.053 3 0 "[ . 1 .]" 1
54 1 9 TYR HD2 1 11 LYS QB 4.000 . 5.000 4.177 3.673 4.439 . 0 0 "[ . 1 .]" 1
55 1 9 TYR HD2 1 11 LYS QG 4.000 . 5.000 3.066 2.532 3.932 . 0 0 "[ . 1 .]" 1
56 1 9 TYR HD1 1 11 LYS HG3 5.000 . 5.000 4.459 3.882 4.964 . 0 0 "[ . 1 .]" 1
57 1 9 TYR HD2 1 11 LYS HD2 5.000 . 5.000 4.791 4.004 5.057 0.057 1 0 "[ . 1 .]" 1
58 1 9 TYR HD2 1 36 CYS QB 4.000 . 4.000 2.957 2.670 3.407 . 0 0 "[ . 1 .]" 1
59 1 9 TYR HD1 1 36 CYS QB 3.500 . 3.500 2.950 2.642 3.162 . 0 0 "[ . 1 .]" 1
60 1 9 TYR HD2 1 37 ASN HA 3.000 . 3.000 3.022 2.985 3.065 0.065 3 0 "[ . 1 .]" 1
61 1 9 TYR HD2 1 40 VAL MG2 5.000 . 7.400 3.602 3.211 4.325 . 0 0 "[ . 1 .]" 1
62 1 9 TYR HE2 1 10 PRO HA 5.000 . 5.000 4.508 4.116 4.969 . 0 0 "[ . 1 .]" 1
63 1 9 TYR HE2 1 11 LYS H 4.500 . 4.500 3.835 3.531 4.288 . 0 0 "[ . 1 .]" 1
64 1 9 TYR HE2 1 11 LYS QB 4.000 . 5.000 3.722 3.248 4.137 . 0 0 "[ . 1 .]" 1
65 1 9 TYR HE2 1 11 LYS QG 4.000 . 5.000 3.148 2.311 4.176 . 0 0 "[ . 1 .]" 1
66 1 9 TYR HE1 1 11 LYS QG 5.000 . 6.000 4.032 3.459 4.747 . 0 0 "[ . 1 .]" 1
67 1 9 TYR HE2 1 11 LYS QD 5.000 . 6.000 3.690 2.370 5.403 . 0 0 "[ . 1 .]" 1
68 1 9 TYR HE1 1 11 LYS QD 5.000 . 6.000 3.579 2.703 5.089 . 0 0 "[ . 1 .]" 1
69 1 9 TYR HE1 1 32 LYS QD 5.000 . 6.000 4.624 3.590 5.254 . 0 0 "[ . 1 .]" 1
70 1 9 TYR HE2 1 33 CYS HB3 5.000 . 5.000 4.446 4.197 4.780 . 0 0 "[ . 1 .]" 1
71 1 9 TYR HE2 1 33 CYS HB2 4.000 . 4.000 3.983 3.791 4.120 0.120 3 0 "[ . 1 .]" 1
72 1 9 TYR HE2 1 36 CYS H 5.000 . 5.000 4.212 3.883 4.512 . 0 0 "[ . 1 .]" 1
73 1 9 TYR HE2 1 36 CYS QB . . 3.500 2.882 2.751 3.052 . 0 0 "[ . 1 .]" 1
74 1 9 TYR HE1 1 36 CYS QB . . 4.000 3.308 3.006 3.649 . 0 0 "[ . 1 .]" 1
75 1 9 TYR HE2 1 37 ASN HA 5.000 . 5.000 4.770 4.614 5.004 0.004 15 0 "[ . 1 .]" 1
76 1 10 PRO HA 1 11 LYS H 2.800 . 2.800 2.404 2.292 2.544 . 0 0 "[ . 1 .]" 1
77 1 10 PRO HA 1 40 VAL MG2 4.000 . 6.400 2.995 2.364 3.723 . 0 0 "[ . 1 .]" 1
78 1 10 PRO QB 1 11 LYS H 3.500 . 4.500 2.695 2.401 2.988 . 0 0 "[ . 1 .]" 1
79 1 10 PRO QB 1 40 VAL MG1 4.000 . 7.400 3.069 2.317 3.627 . 0 0 "[ . 1 .]" 1
80 1 10 PRO QB 1 40 VAL MG2 4.000 . 7.400 2.961 2.179 3.979 . 0 0 "[ . 1 .]" 1
81 1 10 PRO QD 1 40 VAL MG1 3.000 . 6.400 2.187 1.832 2.718 . 0 0 "[ . 1 .]" 1
82 1 10 PRO QD 1 40 VAL MG2 3.000 . 6.400 2.707 1.925 3.789 . 0 0 "[ . 1 .]" 1
83 1 11 LYS H 1 11 LYS QB 3.500 . 4.500 2.596 2.297 2.893 . 0 0 "[ . 1 .]" 1
84 1 11 LYS H 1 11 LYS QG 2.800 . 3.800 2.473 1.935 3.106 . 0 0 "[ . 1 .]" 1
85 1 11 LYS H 1 11 LYS QD 5.000 . 6.000 3.976 3.387 4.396 . 0 0 "[ . 1 .]" 1
86 1 11 LYS H 1 13 ALA H 5.000 . 5.000 4.670 4.212 4.922 . 0 0 "[ . 1 .]" 1
87 1 11 LYS HA 1 13 ALA H 5.000 . 5.000 3.866 3.518 4.106 . 0 0 "[ . 1 .]" 1
88 1 11 LYS QB 1 12 PRO QD 3.500 . 5.500 2.082 1.769 2.953 0.031 9 0 "[ . 1 .]" 1
89 1 11 LYS QB 1 13 ALA H 3.500 . 4.500 2.391 2.155 2.649 . 0 0 "[ . 1 .]" 1
90 1 12 PRO HA 1 13 ALA H 3.500 . 3.500 3.352 3.236 3.462 . 0 0 "[ . 1 .]" 1
91 1 12 PRO QB 1 13 ALA H 5.000 . 6.000 3.659 3.469 3.837 . 0 0 "[ . 1 .]" 1
92 1 12 PRO QG 1 13 ALA H 3.500 . 4.500 3.405 3.048 3.782 . 0 0 "[ . 1 .]" 1
93 1 12 PRO QD 1 13 ALA H 3.500 . 4.500 2.599 2.350 2.900 . 0 0 "[ . 1 .]" 1
94 1 13 ALA HA 1 14 CYS H 2.800 . 2.800 2.362 2.186 2.711 . 0 0 "[ . 1 .]" 1
95 1 13 ALA MB 1 14 CYS H 4.000 . 5.000 2.778 1.893 3.634 . 0 0 "[ . 1 .]" 1
96 1 13 ALA MB 1 14 CYS HA 5.500 . 6.500 4.102 3.944 4.301 . 0 0 "[ . 1 .]" 1
97 1 14 CYS H 1 14 CYS QB 2.800 . 3.800 2.528 2.148 3.197 . 0 0 "[ . 1 .]" 1
98 1 14 CYS HA 1 15 THR H 2.800 . 2.800 2.524 2.195 2.805 0.005 7 0 "[ . 1 .]" 1
99 1 14 CYS HA 1 15 THR MG 5.500 . 6.500 4.411 3.584 4.797 . 0 0 "[ . 1 .]" 1
100 1 14 CYS QB 1 15 THR H 3.500 . 4.500 2.372 1.824 3.663 . 0 0 "[ . 1 .]" 1
101 1 14 CYS QB 1 16 MET H 6.000 . 7.000 5.595 5.426 5.984 . 0 0 "[ . 1 .]" 1
102 1 14 CYS QB 1 31 ASN QD 4.000 . 6.000 2.809 1.985 4.123 . 0 0 "[ . 1 .]" 1
103 1 14 CYS QB 1 34 ASN H 5.000 . 6.000 4.831 4.256 5.459 . 0 0 "[ . 1 .]" 1
104 1 14 CYS QB 1 34 ASN QD 3.500 . 5.500 4.002 3.275 4.416 . 0 0 "[ . 1 .]" 1
105 1 15 THR H 1 15 THR MG 3.300 . 4.300 3.346 2.668 3.634 . 0 0 "[ . 1 .]" 1
106 1 15 THR H 1 31 ASN QD 5.000 . 6.000 3.202 2.277 4.162 . 0 0 "[ . 1 .]" 1
107 1 15 THR HA 1 17 GLU H 4.000 . 4.000 3.999 3.915 4.062 0.062 15 0 "[ . 1 .]" 1
108 1 15 THR HB 1 31 ASN QD 4.000 . 5.000 4.148 3.228 4.456 . 0 0 "[ . 1 .]" 1
109 1 15 THR MG 1 16 MET H 4.000 . 5.000 2.911 2.454 3.715 . 0 0 "[ . 1 .]" 1
110 1 15 THR MG 1 17 GLU H 5.500 . 6.500 3.823 3.542 4.093 . 0 0 "[ . 1 .]" 1
111 1 15 THR MG 1 17 GLU QB 4.000 . 6.000 4.021 3.430 4.443 . 0 0 "[ . 1 .]" 1
112 1 16 MET H 1 16 MET QG 3.500 . 4.500 3.075 1.891 4.030 . 0 0 "[ . 1 .]" 1
113 1 16 MET H 1 17 GLU H 3.500 . 3.500 2.699 2.619 2.803 . 0 0 "[ . 1 .]" 1
114 1 16 MET HA 1 17 GLU H 3.500 . 3.500 3.125 3.022 3.322 . 0 0 "[ . 1 .]" 1
115 1 16 MET HA 1 31 ASN QD 5.000 . 6.000 4.085 3.393 4.609 . 0 0 "[ . 1 .]" 1
116 1 17 GLU H 1 17 GLU QB 2.800 . 3.800 2.264 2.077 2.554 . 0 0 "[ . 1 .]" 1
117 1 17 GLU H 1 31 ASN HB3 5.000 . 5.000 4.908 4.616 5.049 0.049 5 0 "[ . 1 .]" 1
118 1 17 GLU H 1 31 ASN QD 4.000 . 5.000 3.102 2.682 3.376 . 0 0 "[ . 1 .]" 1
119 1 17 GLU HA 1 18 TYR H 2.500 . 2.500 2.275 2.180 2.517 0.017 3 0 "[ . 1 .]" 1
120 1 17 GLU QB 1 18 TYR H 3.500 . 4.500 3.472 2.404 3.895 . 0 0 "[ . 1 .]" 1
121 1 17 GLU QG 1 18 TYR H 5.000 . 6.000 2.733 1.946 3.780 . 0 0 "[ . 1 .]" 1
122 1 17 GLU QG 1 19 ARG H 5.000 . 6.000 3.454 2.029 4.364 . 0 0 "[ . 1 .]" 1
123 1 18 TYR H 1 18 TYR HB3 3.500 . 3.500 2.940 2.757 3.098 . 0 0 "[ . 1 .]" 1
124 1 18 TYR H 1 18 TYR HB2 3.500 . 3.500 2.518 2.215 3.218 . 0 0 "[ . 1 .]" 1
125 1 18 TYR H 1 19 ARG QB 5.000 . 6.000 4.603 4.043 5.220 . 0 0 "[ . 1 .]" 1
126 1 18 TYR HA 1 18 TYR QD 2.800 . 5.200 2.458 1.829 2.961 . 0 0 "[ . 1 .]" 1
127 1 18 TYR HA 1 19 ARG H 2.800 . 2.800 2.435 2.142 2.867 0.067 9 0 "[ . 1 .]" 1
128 1 18 TYR HB3 1 18 TYR QD 2.800 . 5.200 2.486 2.299 2.779 . 0 0 "[ . 1 .]" 1
129 1 18 TYR HB2 1 18 TYR QD 2.800 . 5.200 2.492 2.310 2.785 . 0 0 "[ . 1 .]" 1
130 1 18 TYR HB3 1 19 ARG H 4.000 . 4.000 4.091 3.908 4.196 0.196 4 0 "[ . 1 .]" 1
131 1 18 TYR HB2 1 19 ARG H 4.500 . 4.500 4.558 4.523 4.619 0.119 13 0 "[ . 1 .]" 1
132 1 18 TYR QD 1 19 ARG H 5.000 . 7.400 3.775 2.240 4.805 . 0 0 "[ . 1 .]" 1
133 1 18 TYR QD 1 19 ARG QB 5.000 . 8.400 5.331 4.369 5.980 . 0 0 "[ . 1 .]" 1
134 1 18 TYR QD 1 20 PRO QB 5.000 . 8.400 4.666 4.043 5.783 . 0 0 "[ . 1 .]" 1
135 1 18 TYR QD 1 20 PRO QG 5.000 . 8.400 4.326 3.594 5.606 . 0 0 "[ . 1 .]" 1
136 1 18 TYR QD 1 30 GLY QA 3.500 . 6.900 4.465 3.239 5.476 . 0 0 "[ . 1 .]" 1
137 1 18 TYR QE 1 19 ARG H 5.000 2.800 7.400 5.423 4.127 6.463 . 0 0 "[ . 1 .]" 1
138 1 18 TYR QE 1 20 PRO QB 5.000 . 8.400 4.267 3.013 5.566 . 0 0 "[ . 1 .]" 1
139 1 18 TYR QE 1 20 PRO QG 5.000 . 8.400 4.571 3.542 5.782 . 0 0 "[ . 1 .]" 1
140 1 18 TYR QE 1 30 GLY QA 3.500 . 6.900 4.448 3.493 5.267 . 0 0 "[ . 1 .]" 1
141 1 18 TYR QE 1 53 LYS QB 5.000 . 8.400 5.555 4.938 6.680 . 0 0 "[ . 1 .]" 1
142 1 19 ARG H 1 19 ARG QB 3.500 . 4.500 2.521 2.123 2.802 . 0 0 "[ . 1 .]" 1
143 1 19 ARG H 1 31 ASN H 5.000 . 5.000 4.982 4.834 5.077 0.077 15 0 "[ . 1 .]" 1
144 1 19 ARG H 1 31 ASN HB3 2.800 . 2.800 2.542 2.119 2.818 0.018 14 0 "[ . 1 .]" 1
145 1 19 ARG H 1 31 ASN HB2 4.000 . 4.000 3.930 3.423 4.068 0.068 2 0 "[ . 1 .]" 1
146 1 19 ARG H 1 31 ASN QD 5.500 . 6.500 4.402 3.321 5.076 . 0 0 "[ . 1 .]" 1
147 1 20 PRO QB 1 52 GLY H 5.000 . 6.000 4.012 3.613 4.247 . 0 0 "[ . 1 .]" 1
148 1 20 PRO QB 1 52 GLY QA 3.500 . 5.500 2.501 1.955 2.974 . 0 0 "[ . 1 .]" 1
149 1 21 LEU H 1 21 LEU QB 2.800 . 3.800 2.494 2.332 2.675 . 0 0 "[ . 1 .]" 1
150 1 21 LEU H 1 21 LEU HG 3.500 . 3.500 3.102 2.618 3.539 0.039 15 0 "[ . 1 .]" 1
151 1 21 LEU H 1 21 LEU MD1 4.000 . 6.400 3.885 3.292 4.155 . 0 0 "[ . 1 .]" 1
152 1 21 LEU H 1 21 LEU MD2 4.000 . 6.400 3.965 3.287 4.525 . 0 0 "[ . 1 .]" 1
153 1 21 LEU H 1 29 TYR HB3 5.000 . 5.000 3.782 3.439 4.176 . 0 0 "[ . 1 .]" 1
154 1 21 LEU H 1 29 TYR HB2 5.000 . 5.000 2.660 2.076 3.170 . 0 0 "[ . 1 .]" 1
155 1 21 LEU HA 1 22 CYS H 2.500 . 2.500 2.205 2.188 2.223 . 0 0 "[ . 1 .]" 1
156 1 21 LEU HA 1 48 LEU MD1 5.000 . 7.400 3.585 2.455 4.537 . 0 0 "[ . 1 .]" 1
157 1 21 LEU HA 1 52 GLY H 3.500 . 3.500 1.939 1.839 2.125 . 0 0 "[ . 1 .]" 1
158 1 21 LEU QB 1 22 CYS H 3.500 . 4.500 3.385 3.227 3.542 . 0 0 "[ . 1 .]" 1
159 1 21 LEU QB 1 29 TYR H 5.000 . 6.000 3.410 2.982 3.682 . 0 0 "[ . 1 .]" 1
160 1 21 LEU QB 1 30 GLY H 5.000 . 6.000 5.069 5.010 5.154 . 0 0 "[ . 1 .]" 1
161 1 21 LEU QB 1 35 PHE HB2 5.000 . 6.000 2.984 2.454 3.814 . 0 0 "[ . 1 .]" 1
162 1 21 LEU QB 1 35 PHE QD 3.500 . 6.900 3.291 2.575 4.390 . 0 0 "[ . 1 .]" 1
163 1 21 LEU QB 1 35 PHE QE 3.500 . 6.900 4.249 3.829 5.425 . 0 0 "[ . 1 .]" 1
164 1 21 LEU QB 1 52 GLY H 5.000 . 6.000 4.038 3.840 4.230 . 0 0 "[ . 1 .]" 1
165 1 21 LEU HG 1 35 PHE QB 5.000 . 6.000 4.449 3.730 5.245 . 0 0 "[ . 1 .]" 1
166 1 21 LEU MD2 1 22 CYS H 5.500 . 7.900 3.546 3.129 4.015 . 0 0 "[ . 1 .]" 1
167 1 21 LEU MD1 1 31 ASN H 5.500 . 7.900 3.758 3.091 4.349 . 0 0 "[ . 1 .]" 1
168 1 21 LEU MD1 1 32 LYS H 5.000 . 7.400 2.826 2.451 3.267 . 0 0 "[ . 1 .]" 1
169 1 21 LEU MD1 1 32 LYS HA 3.500 . 5.900 2.238 1.932 2.534 . 0 0 "[ . 1 .]" 1
170 1 21 LEU MD2 1 32 LYS HA 5.000 . 7.400 4.347 3.435 4.880 . 0 0 "[ . 1 .]" 1
171 1 21 LEU MD1 1 35 PHE HB3 4.000 . 6.400 2.902 2.271 3.736 . 0 0 "[ . 1 .]" 1
172 1 21 LEU MD1 1 35 PHE HB2 4.000 . 6.400 2.278 1.913 2.892 . 0 0 "[ . 1 .]" 1
173 1 21 LEU MD1 1 35 PHE QD 3.000 . 6.400 3.260 2.113 4.122 . 0 0 "[ . 1 .]" 1
174 1 21 LEU MD1 1 36 CYS H 5.500 . 7.900 4.804 4.323 5.504 . 0 0 "[ . 1 .]" 1
175 1 21 LEU MD1 1 48 LEU MD1 3.500 . 8.300 3.725 3.033 4.598 . 0 0 "[ . 1 .]" 1
176 1 21 LEU MD1 1 48 LEU MD2 3.500 . 8.300 5.003 3.801 5.558 . 0 0 "[ . 1 .]" 1
177 1 21 LEU MD2 1 48 LEU MD1 3.500 . 8.300 2.480 1.625 3.915 0.175 12 0 "[ . 1 .]" 1
178 1 21 LEU MD2 1 48 LEU MD2 3.500 . 8.300 3.726 1.771 5.298 0.029 14 0 "[ . 1 .]" 1
179 1 21 LEU MD1 1 51 PHE HD2 5.000 . 7.400 4.406 3.340 7.186 . 0 0 "[ . 1 .]" 1
180 1 21 LEU MD2 1 51 PHE HD2 3.000 . 5.400 2.799 1.733 4.888 0.067 9 0 "[ . 1 .]" 1
181 1 21 LEU MD1 1 51 PHE QE 5.000 . 7.400 3.497 2.715 4.200 . 0 0 "[ . 1 .]" 1
182 1 21 LEU MD2 1 51 PHE QE 5.000 . 7.400 2.795 2.223 3.472 . 0 0 "[ . 1 .]" 1
183 1 21 LEU MD2 1 52 GLY H 4.500 . 6.900 3.129 2.641 3.881 . 0 0 "[ . 1 .]" 1
184 1 22 CYS H 1 22 CYS QB 2.800 . 3.800 2.299 2.177 2.360 . 0 0 "[ . 1 .]" 1
185 1 22 CYS H 1 23 GLY H 5.000 . 5.000 4.112 3.869 4.377 . 0 0 "[ . 1 .]" 1
186 1 22 CYS H 1 48 LEU MD1 5.000 . 7.400 3.291 2.204 4.116 . 0 0 "[ . 1 .]" 1
187 1 22 CYS HA 1 23 GLY H 2.500 . 2.500 2.301 2.177 2.392 . 0 0 "[ . 1 .]" 1
188 1 22 CYS HA 1 29 TYR H 5.000 . 5.000 3.714 3.259 4.048 . 0 0 "[ . 1 .]" 1
189 1 22 CYS HA 1 29 TYR HB2 5.000 . 5.000 4.848 4.308 5.055 0.055 15 0 "[ . 1 .]" 1
190 1 22 CYS HA 1 29 TYR HE2 5.000 . 7.400 5.468 4.810 6.074 . 0 0 "[ . 1 .]" 1
191 1 22 CYS HA 1 53 LYS HA 4.000 . 4.000 4.045 3.959 4.102 0.102 12 0 "[ . 1 .]" 1
192 1 22 CYS QB 1 23 GLY H 5.000 . 6.000 3.951 3.617 4.065 . 0 0 "[ . 1 .]" 1
193 1 22 CYS QB 1 50 HIS H 3.500 . 4.500 2.840 2.498 3.404 . 0 0 "[ . 1 .]" 1
194 1 22 CYS QB 1 50 HIS HE1 3.500 . 4.500 2.695 2.010 3.711 . 0 0 "[ . 1 .]" 1
195 1 22 CYS QB 1 54 CYS H 4.000 . 5.000 3.535 2.817 4.580 . 0 0 "[ . 1 .]" 1
196 1 22 CYS QB 1 54 CYS HA 3.500 . 4.500 3.783 3.214 4.198 . 0 0 "[ . 1 .]" 1
197 1 23 GLY H 1 27 LYS H 3.500 . 3.500 3.332 3.072 3.509 0.009 12 0 "[ . 1 .]" 1
198 1 23 GLY H 1 27 LYS HA 5.000 . 5.000 5.015 4.895 5.103 0.103 14 0 "[ . 1 .]" 1
199 1 23 GLY H 1 29 TYR HE2 4.000 . 4.000 3.305 2.758 3.906 . 0 0 "[ . 1 .]" 1
200 1 23 GLY QA 1 24 SER H 3.500 . 4.500 2.244 2.215 2.268 . 0 0 "[ . 1 .]" 1
201 1 23 GLY QA 1 35 PHE QD 3.000 . 4.000 3.470 3.274 3.639 . 0 0 "[ . 1 .]" 1
202 1 23 GLY QA 1 35 PHE QE 3.000 . 6.400 2.238 1.803 2.988 . 0 0 "[ . 1 .]" 1
203 1 23 GLY QA 1 48 LEU QB 5.000 . 7.000 3.795 3.128 4.262 . 0 0 "[ . 1 .]" 1
204 1 23 GLY QA 1 48 LEU MD1 4.500 . 7.900 3.367 2.088 4.081 . 0 0 "[ . 1 .]" 1
205 1 24 SER H 1 24 SER QB 3.500 . 4.500 2.218 2.043 2.724 . 0 0 "[ . 1 .]" 1
206 1 24 SER H 1 25 ASP H 2.800 . 2.800 2.803 2.685 2.852 0.052 9 0 "[ . 1 .]" 1
207 1 24 SER H 1 25 ASP HB3 5.000 . 6.000 5.010 4.797 5.140 . 0 0 "[ . 1 .]" 1
208 1 24 SER H 1 26 ASN H 5.000 . 5.000 4.543 4.483 4.576 . 0 0 "[ . 1 .]" 1
209 1 24 SER H 1 35 PHE QE 3.500 . 3.500 3.509 3.380 3.643 0.143 3 0 "[ . 1 .]" 1
210 1 24 SER H 1 46 LEU HA 5.000 . 5.000 5.034 4.869 5.121 0.121 12 0 "[ . 1 .]" 1
211 1 24 SER H 1 46 LEU MD1 5.000 . 7.400 4.386 2.516 5.215 . 0 0 "[ . 1 .]" 1
212 1 24 SER H 1 46 LEU MD2 5.000 . 7.400 4.539 3.325 5.155 . 0 0 "[ . 1 .]" 1
213 1 24 SER H 1 48 LEU H 3.500 . 3.500 3.621 3.530 3.739 0.239 3 0 "[ . 1 .]" 1
214 1 24 SER H 1 48 LEU HA 3.500 . 3.500 2.481 1.920 2.815 . 0 0 "[ . 1 .]" 1
215 1 24 SER H 1 48 LEU MD1 5.500 . 6.700 4.619 3.706 5.310 . 0 0 "[ . 1 .]" 1
216 1 24 SER H 1 49 SER QB 5.000 . 6.000 3.612 3.166 4.358 . 0 0 "[ . 1 .]" 1
217 1 24 SER HA 1 25 ASP H 4.000 . 4.000 3.437 3.386 3.457 . 0 0 "[ . 1 .]" 1
218 1 24 SER HA 1 26 ASN H 3.500 . 3.500 3.302 3.254 3.380 . 0 0 "[ . 1 .]" 1
219 1 24 SER HA 1 49 SER QB 3.000 . 4.000 1.983 1.786 2.226 0.014 14 0 "[ . 1 .]" 1
220 1 24 SER QB 1 47 THR H 4.000 . 5.000 2.713 2.174 3.603 . 0 0 "[ . 1 .]" 1
221 1 25 ASP H 1 25 ASP HB3 2.800 . 2.800 2.587 2.511 2.664 . 0 0 "[ . 1 .]" 1
222 1 25 ASP H 1 25 ASP HB2 4.000 . 4.000 3.652 3.637 3.679 . 0 0 "[ . 1 .]" 1
223 1 25 ASP H 1 26 ASN H 2.800 . 2.800 2.810 2.718 2.860 0.060 9 0 "[ . 1 .]" 1
224 1 25 ASP H 1 27 LYS H 5.000 . 5.000 3.583 3.444 3.722 . 0 0 "[ . 1 .]" 1
225 1 25 ASP H 1 46 LEU MD1 4.000 . 6.400 3.383 2.261 4.269 . 0 0 "[ . 1 .]" 1
226 1 25 ASP HB3 1 26 ASN H 4.500 . 4.500 4.486 4.406 4.526 0.026 8 0 "[ . 1 .]" 1
227 1 25 ASP HB2 1 26 ASN H 4.500 . 4.500 4.506 4.479 4.534 0.034 10 0 "[ . 1 .]" 1
228 1 25 ASP HB3 1 27 LYS H 5.000 . 5.000 5.014 4.954 5.043 0.043 8 0 "[ . 1 .]" 1
229 1 25 ASP HB2 1 27 LYS H 5.000 . 5.000 4.886 4.744 5.014 0.014 10 0 "[ . 1 .]" 1
230 1 25 ASP HB3 1 47 THR H 5.000 . 5.000 4.649 4.209 5.033 0.033 12 0 "[ . 1 .]" 1
231 1 26 ASN H 1 26 ASN HA 2.500 . 2.500 2.343 2.338 2.349 . 0 0 "[ . 1 .]" 1
232 1 26 ASN H 1 26 ASN HB3 4.000 . 4.000 3.928 3.728 4.045 0.045 11 0 "[ . 1 .]" 1
233 1 26 ASN H 1 26 ASN HB2 4.000 . 4.000 3.092 2.995 3.192 . 0 0 "[ . 1 .]" 1
234 1 26 ASN H 1 27 LYS H 2.800 . 2.800 2.710 2.567 2.827 0.027 9 0 "[ . 1 .]" 1
235 1 26 ASN H 1 27 LYS QB 5.000 . 6.000 4.463 4.360 4.607 . 0 0 "[ . 1 .]" 1
236 1 27 LYS H 1 27 LYS QB 3.500 . 4.500 2.484 2.368 2.575 . 0 0 "[ . 1 .]" 1
237 1 27 LYS H 1 27 LYS QG 3.500 . 4.500 3.865 3.174 4.114 . 0 0 "[ . 1 .]" 1
238 1 27 LYS H 1 27 LYS QD 5.000 . 6.000 4.636 4.288 4.811 . 0 0 "[ . 1 .]" 1
239 1 27 LYS HA 1 28 THR H 2.500 . 2.500 2.284 2.197 2.418 . 0 0 "[ . 1 .]" 1
240 1 27 LYS QB 1 28 THR H 4.000 . 5.000 3.331 2.790 3.822 . 0 0 "[ . 1 .]" 1
241 1 27 LYS QG 1 28 THR H 5.000 . 6.000 2.797 1.844 4.426 . 0 0 "[ . 1 .]" 1
242 1 27 LYS QD 1 28 THR H 3.500 . 4.500 3.413 2.292 4.118 . 0 0 "[ . 1 .]" 1
243 1 28 THR H 1 28 THR HB 3.500 . 3.500 2.483 2.314 2.628 . 0 0 "[ . 1 .]" 1
244 1 28 THR H 1 28 THR MG 4.000 . 5.000 3.779 3.701 3.833 . 0 0 "[ . 1 .]" 1
245 1 28 THR H 1 29 TYR H 5.000 . 5.000 4.586 4.536 4.657 . 0 0 "[ . 1 .]" 1
246 1 28 THR H 1 54 CYS QB 5.000 . 6.000 4.749 4.214 5.102 . 0 0 "[ . 1 .]" 1
247 1 28 THR HB 1 29 TYR H 5.000 . 5.000 4.046 3.860 4.322 . 0 0 "[ . 1 .]" 1
248 1 28 THR MG 1 29 TYR H 4.000 . 5.000 2.254 1.990 2.667 . 0 0 "[ . 1 .]" 1
249 1 28 THR MG 1 29 TYR HA 4.000 . 5.000 3.679 3.430 3.943 . 0 0 "[ . 1 .]" 1
250 1 28 THR MG 1 30 GLY H 5.500 . 6.500 4.748 4.460 4.974 . 0 0 "[ . 1 .]" 1
251 1 28 THR MG 1 53 LYS H 5.500 . 6.500 4.186 3.419 4.834 . 0 0 "[ . 1 .]" 1
252 1 29 TYR H 1 29 TYR HB3 3.500 . 3.500 3.636 3.570 3.710 0.210 6 0 "[ . 1 .]" 1
253 1 29 TYR H 1 29 TYR HB2 3.500 . 3.500 2.445 2.376 2.547 . 0 0 "[ . 1 .]" 1
254 1 29 TYR H 1 29 TYR QE 4.000 . 6.400 5.341 4.827 5.638 . 0 0 "[ . 1 .]" 1
255 1 29 TYR H 1 30 GLY H 5.000 . 5.000 4.501 4.463 4.536 . 0 0 "[ . 1 .]" 1
256 1 29 TYR HA 1 30 GLY H 2.800 . 2.800 2.382 2.304 2.470 . 0 0 "[ . 1 .]" 1
257 1 29 TYR HA 1 31 ASN H 4.000 . 4.000 4.108 4.048 4.157 0.157 1 0 "[ . 1 .]" 1
258 1 29 TYR HB3 1 29 TYR QD 3.000 . 5.400 2.660 2.500 2.783 . 0 0 "[ . 1 .]" 1
259 1 29 TYR HB2 1 29 TYR QD 3.000 . 5.400 2.327 2.297 2.434 . 0 0 "[ . 1 .]" 1
260 1 29 TYR HB3 1 30 GLY H 5.000 . 5.000 2.608 2.407 2.842 . 0 0 "[ . 1 .]" 1
261 1 29 TYR HB2 1 30 GLY H 5.000 . 5.000 3.881 3.485 4.076 . 0 0 "[ . 1 .]" 1
262 1 29 TYR QD 1 30 GLY H 5.000 . 7.400 3.107 2.671 4.016 . 0 0 "[ . 1 .]" 1
263 1 29 TYR QE 1 35 PHE HA 4.000 . 6.400 3.548 3.142 3.861 . 0 0 "[ . 1 .]" 1
264 1 29 TYR QD 1 35 PHE QD 4.000 . 8.800 2.316 1.819 2.976 . 0 0 "[ . 1 .]" 1
265 1 29 TYR QE 1 38 ALA MB 5.500 . 8.900 2.438 1.785 3.704 0.015 5 0 "[ . 1 .]" 1
266 1 30 GLY H 1 31 ASN H 3.500 . 3.500 2.383 2.146 2.625 . 0 0 "[ . 1 .]" 1
267 1 30 GLY H 1 34 ASN HB3 4.000 . 4.000 2.758 2.271 3.394 . 0 0 "[ . 1 .]" 1
268 1 30 GLY H 1 34 ASN HB2 3.500 . 3.500 2.894 2.273 3.467 . 0 0 "[ . 1 .]" 1
269 1 30 GLY QA 1 31 ASN H 3.500 . 4.500 2.860 2.819 2.902 . 0 0 "[ . 1 .]" 1
270 1 31 ASN H 1 31 ASN HB3 4.000 . 4.000 3.669 3.588 3.776 . 0 0 "[ . 1 .]" 1
271 1 31 ASN H 1 34 ASN HB3 5.000 . 5.000 3.230 2.661 4.440 . 0 0 "[ . 1 .]" 1
272 1 31 ASN H 1 34 ASN HB2 2.800 . 2.800 2.790 2.594 2.871 0.071 1 0 "[ . 1 .]" 1
273 1 31 ASN HA 1 32 LYS H 3.500 . 3.500 2.588 2.439 2.752 . 0 0 "[ . 1 .]" 1
274 1 31 ASN QD 1 34 ASN H 5.000 . 6.000 3.885 3.629 4.049 . 0 0 "[ . 1 .]" 1
275 1 32 LYS H 1 33 CYS H 2.800 . 2.800 2.738 2.629 2.825 0.025 11 0 "[ . 1 .]" 1
276 1 32 LYS H 1 34 ASN H 5.000 . 5.000 4.512 4.228 4.784 . 0 0 "[ . 1 .]" 1
277 1 32 LYS H 1 35 PHE H 5.000 . 5.000 4.809 4.633 4.911 . 0 0 "[ . 1 .]" 1
278 1 32 LYS H 1 35 PHE HB3 5.000 . 5.000 4.891 4.532 5.045 0.045 1 0 "[ . 1 .]" 1
279 1 32 LYS H 1 35 PHE HB2 5.000 . 5.000 5.045 4.927 5.117 0.117 8 0 "[ . 1 .]" 1
280 1 32 LYS HA 1 33 CYS H 4.000 . 4.000 3.456 3.377 3.584 . 0 0 "[ . 1 .]" 1
281 1 32 LYS HA 1 35 PHE H 3.500 . 3.500 3.187 2.955 3.372 . 0 0 "[ . 1 .]" 1
282 1 32 LYS HA 1 35 PHE QD 3.500 . 5.900 3.638 2.863 4.176 . 0 0 "[ . 1 .]" 1
283 1 32 LYS HA 1 36 CYS H 4.000 . 4.000 3.677 3.362 3.999 . 0 0 "[ . 1 .]" 1
284 1 33 CYS H 1 33 CYS HB3 2.500 . 2.500 2.513 2.215 2.683 0.183 15 0 "[ . 1 .]" 1
285 1 33 CYS H 1 33 CYS HB2 2.800 . 2.800 2.647 2.452 2.868 0.068 12 0 "[ . 1 .]" 1
286 1 33 CYS H 1 34 ASN H 2.500 . 2.500 2.480 2.371 2.565 0.065 5 0 "[ . 1 .]" 1
287 1 33 CYS HB3 1 34 ASN H 2.800 . 2.800 2.596 2.321 2.813 0.013 14 0 "[ . 1 .]" 1
288 1 33 CYS HB2 1 34 ASN H 4.000 . 4.000 3.849 3.749 3.963 . 0 0 "[ . 1 .]" 1
289 1 34 ASN H 1 34 ASN HB3 3.000 . 3.000 3.131 3.054 3.482 0.482 5 0 "[ . 1 .]" 1
290 1 34 ASN H 1 34 ASN HB2 3.000 . 3.000 2.175 2.024 2.746 . 0 0 "[ . 1 .]" 1
291 1 34 ASN H 1 34 ASN QD 3.500 . 4.500 3.517 2.469 3.778 . 0 0 "[ . 1 .]" 1
292 1 34 ASN HA 1 37 ASN H 4.000 . 4.000 3.638 3.469 3.853 . 0 0 "[ . 1 .]" 1
293 1 34 ASN QD 1 35 PHE H 5.000 . 6.000 5.087 4.335 5.307 . 0 0 "[ . 1 .]" 1
294 1 35 PHE H 1 35 PHE HB3 2.800 . 2.800 2.504 2.287 2.618 . 0 0 "[ . 1 .]" 1
295 1 35 PHE H 1 35 PHE HB2 2.800 . 2.800 2.698 2.570 2.848 0.048 15 0 "[ . 1 .]" 1
296 1 35 PHE H 1 35 PHE QD 4.000 . 6.400 4.202 4.110 4.235 . 0 0 "[ . 1 .]" 1
297 1 35 PHE H 1 36 CYS H 2.500 . 2.500 2.461 2.347 2.532 0.032 11 0 "[ . 1 .]" 1
298 1 35 PHE H 1 36 CYS QB 5.000 . 5.000 4.379 4.252 4.593 . 0 0 "[ . 1 .]" 1
299 1 35 PHE HA 1 35 PHE QD 2.800 . 5.200 2.412 1.947 3.125 . 0 0 "[ . 1 .]" 1
300 1 35 PHE HA 1 36 CYS H 4.000 . 4.000 3.571 3.559 3.585 . 0 0 "[ . 1 .]" 1
301 1 35 PHE HA 1 37 ASN H 5.000 . 5.000 4.297 4.061 4.471 . 0 0 "[ . 1 .]" 1
302 1 35 PHE HA 1 38 ALA H 5.000 . 5.000 3.578 3.248 3.721 . 0 0 "[ . 1 .]" 1
303 1 35 PHE HA 1 38 ALA MB 4.000 . 5.000 2.718 2.394 3.075 . 0 0 "[ . 1 .]" 1
304 1 35 PHE HA 1 39 VAL H 4.300 . 4.300 4.307 4.154 4.354 0.054 5 0 "[ . 1 .]" 1
305 1 35 PHE HA 1 46 LEU MD2 5.000 . 7.400 3.585 2.759 4.403 . 0 0 "[ . 1 .]" 1
306 1 35 PHE HB3 1 35 PHE QD 2.800 . 5.200 2.341 2.297 2.538 . 0 0 "[ . 1 .]" 1
307 1 35 PHE HB2 1 35 PHE QD 2.800 . 5.200 2.594 2.347 2.771 . 0 0 "[ . 1 .]" 1
308 1 35 PHE HB3 1 36 CYS H 2.800 . 2.800 2.421 2.241 2.575 . 0 0 "[ . 1 .]" 1
309 1 35 PHE HB2 1 36 CYS H 4.000 . 4.000 3.776 3.684 3.885 . 0 0 "[ . 1 .]" 1
310 1 35 PHE HB3 1 36 CYS QB 5.000 . 5.000 4.371 4.111 4.589 . 0 0 "[ . 1 .]" 1
311 1 35 PHE QD 1 36 CYS H 3.500 . 5.900 3.517 2.835 4.069 . 0 0 "[ . 1 .]" 1
312 1 35 PHE QD 1 36 CYS HA 3.500 . 5.900 3.703 2.586 4.495 . 0 0 "[ . 1 .]" 1
313 1 35 PHE QE 1 36 CYS HA 5.000 . 7.400 4.783 3.937 5.550 . 0 0 "[ . 1 .]" 1
314 1 35 PHE QE 1 38 ALA MB 5.500 . 8.900 4.914 4.563 5.439 . 0 0 "[ . 1 .]" 1
315 1 35 PHE QE 1 39 VAL H 5.000 . 7.400 5.928 5.455 6.394 . 0 0 "[ . 1 .]" 1
316 1 35 PHE QE 1 46 LEU MD1 5.000 . 7.400 4.481 2.644 5.220 . 0 0 "[ . 1 .]" 1
317 1 35 PHE QE 1 46 LEU MD2 5.000 . 7.400 2.976 2.252 4.069 . 0 0 "[ . 1 .]" 1
318 1 35 PHE QE 1 47 THR HA 3.000 . 5.400 3.835 3.243 4.427 . 0 0 "[ . 1 .]" 1
319 1 35 PHE QD 1 48 LEU HA 3.500 . 5.900 4.722 4.046 5.261 . 0 0 "[ . 1 .]" 1
320 1 35 PHE QE 1 48 LEU HA 3.500 . 5.900 2.815 1.872 3.855 . 0 0 "[ . 1 .]" 1
321 1 35 PHE QD 1 48 LEU QB 3.500 . 6.900 4.366 3.869 5.132 . 0 0 "[ . 1 .]" 1
322 1 35 PHE QE 1 48 LEU QB 3.000 . 6.400 2.901 2.187 4.272 . 0 0 "[ . 1 .]" 1
323 1 35 PHE QE 1 48 LEU HG 5.000 . 7.400 4.983 4.257 6.729 . 0 0 "[ . 1 .]" 1
324 1 35 PHE QD 1 48 LEU MD1 5.000 . 8.400 4.107 2.899 6.050 . 0 0 "[ . 1 .]" 1
325 1 35 PHE QE 1 48 LEU MD1 5.000 . 8.400 3.379 1.871 5.549 . 0 0 "[ . 1 .]" 1
326 1 35 PHE QE 1 48 LEU MD2 5.000 . 7.400 4.452 3.196 5.677 . 0 0 "[ . 1 .]" 1
327 1 36 CYS H 1 36 CYS QB . . 2.800 2.345 2.200 2.565 . 0 0 "[ . 1 .]" 1
328 1 36 CYS H 1 37 ASN H 2.500 . 2.500 2.528 2.448 2.625 0.125 11 0 "[ . 1 .]" 1
329 1 36 CYS H 1 38 ALA H 5.000 . 5.000 4.173 4.078 4.356 . 0 0 "[ . 1 .]" 1
330 1 36 CYS H 1 39 VAL HB 5.000 . 5.000 4.920 4.744 5.009 0.009 9 0 "[ . 1 .]" 1
331 1 36 CYS H 1 39 VAL MG2 5.000 2.800 7.400 4.286 3.876 4.536 . 0 0 "[ . 1 .]" 1
332 1 36 CYS HA 1 37 ASN H 3.500 . 3.500 3.510 3.472 3.531 0.031 6 0 "[ . 1 .]" 1
333 1 36 CYS HA 1 38 ALA H 5.000 . 5.000 4.619 4.493 4.739 . 0 0 "[ . 1 .]" 1
334 1 36 CYS HA 1 39 VAL H 3.500 . 3.500 3.430 3.253 3.519 0.019 6 0 "[ . 1 .]" 1
335 1 36 CYS HA 1 39 VAL HB 5.000 . 5.000 2.403 2.272 2.523 . 0 0 "[ . 1 .]" 1
336 1 36 CYS HA 1 39 VAL MG1 4.000 . 6.400 3.650 3.515 3.809 . 0 0 "[ . 1 .]" 1
337 1 36 CYS HA 1 39 VAL MG2 4.000 . 6.400 2.544 1.990 2.800 . 0 0 "[ . 1 .]" 1
338 1 36 CYS QB 1 37 ASN H . . 3.000 2.777 2.654 2.921 . 0 0 "[ . 1 .]" 1
339 1 37 ASN H 1 37 ASN HB3 4.000 . 4.000 3.439 3.274 3.578 . 0 0 "[ . 1 .]" 1
340 1 37 ASN H 1 37 ASN HB2 2.800 . 2.800 2.171 2.124 2.282 . 0 0 "[ . 1 .]" 1
341 1 37 ASN H 1 38 ALA H 2.500 . 2.500 2.521 2.499 2.541 0.041 12 0 "[ . 1 .]" 1
342 1 37 ASN HA 1 38 ALA H 3.500 . 3.500 3.552 3.546 3.558 0.058 10 0 "[ . 1 .]" 1
343 1 37 ASN HA 1 40 VAL H 2.800 . 2.800 2.916 2.888 2.958 0.158 15 0 "[ . 1 .]" 1
344 1 37 ASN HA 1 41 GLU H 5.000 . 5.000 4.381 4.185 4.677 . 0 0 "[ . 1 .]" 1
345 1 37 ASN HB3 1 38 ALA H 3.500 . 3.500 3.064 2.753 3.380 . 0 0 "[ . 1 .]" 1
346 1 37 ASN HB2 1 38 ALA H 3.000 . 3.000 2.843 2.662 3.026 0.026 5 0 "[ . 1 .]" 1
347 1 38 ALA H 1 38 ALA MB 3.300 . 4.300 2.180 2.054 2.265 . 0 0 "[ . 1 .]" 1
348 1 38 ALA H 1 39 VAL H 2.500 . 2.500 2.532 2.484 2.549 0.049 1 0 "[ . 1 .]" 1
349 1 38 ALA H 1 46 LEU MD2 5.000 . 7.400 4.364 3.841 5.039 . 0 0 "[ . 1 .]" 1
350 1 38 ALA HA 1 39 VAL H 3.500 . 3.500 3.451 3.419 3.491 . 0 0 "[ . 1 .]" 1
351 1 38 ALA HA 1 40 VAL H 5.000 . 5.000 4.232 4.087 4.345 . 0 0 "[ . 1 .]" 1
352 1 38 ALA HA 1 41 GLU H 3.500 . 3.500 3.403 3.184 3.525 0.025 11 0 "[ . 1 .]" 1
353 1 38 ALA HA 1 41 GLU QB 3.500 . 4.500 3.050 2.267 4.006 . 0 0 "[ . 1 .]" 1
354 1 38 ALA MB 1 39 VAL H 3.300 . 4.300 2.858 2.767 2.945 . 0 0 "[ . 1 .]" 1
355 1 38 ALA MB 1 39 VAL HA 4.500 . 5.500 3.894 3.775 3.983 . 0 0 "[ . 1 .]" 1
356 1 38 ALA MB 1 42 SER H 5.500 . 6.500 4.778 4.567 4.994 . 0 0 "[ . 1 .]" 1
357 1 38 ALA MB 1 46 LEU MD2 5.000 . 8.400 2.088 1.755 3.024 0.045 1 0 "[ . 1 .]" 1
358 1 38 ALA MB 1 46 LEU MD1 5.000 . 7.400 3.375 2.034 4.330 . 0 0 "[ . 1 .]" 1
359 1 39 VAL H 1 39 VAL HB 2.800 . 2.800 2.346 2.247 2.498 . 0 0 "[ . 1 .]" 1
360 1 39 VAL H 1 39 VAL MG2 4.000 . 6.400 2.587 2.359 2.789 . 0 0 "[ . 1 .]" 1
361 1 39 VAL H 1 40 VAL H 2.500 . 2.500 2.417 2.307 2.531 0.031 2 0 "[ . 1 .]" 1
362 1 39 VAL H 1 40 VAL HB 5.000 . 5.000 4.664 4.410 4.891 . 0 0 "[ . 1 .]" 1
363 1 39 VAL H 1 40 VAL MG2 4.000 . 6.400 4.017 3.625 4.271 . 0 0 "[ . 1 .]" 1
364 1 39 VAL H 1 41 GLU QG 5.000 . 6.000 4.581 3.934 5.272 . 0 0 "[ . 1 .]" 1
365 1 39 VAL H 1 46 LEU QB 5.000 . 6.000 4.296 3.793 4.557 . 0 0 "[ . 1 .]" 1
366 1 39 VAL H 1 46 LEU MD2 3.000 . 5.400 3.506 3.080 4.055 . 0 0 "[ . 1 .]" 1
367 1 39 VAL HA 1 40 VAL H 3.500 . 3.500 3.535 3.519 3.550 0.050 14 0 "[ . 1 .]" 1
368 1 39 VAL HA 1 42 SER H 4.000 . 4.000 3.308 2.928 3.591 . 0 0 "[ . 1 .]" 1
369 1 39 VAL HA 1 46 LEU H 4.000 . 4.000 3.662 3.430 4.003 0.003 7 0 "[ . 1 .]" 1
370 1 39 VAL HA 1 46 LEU MD2 5.000 . 7.400 2.937 2.369 3.733 . 0 0 "[ . 1 .]" 1
371 1 39 VAL HB 1 40 VAL H 2.800 . 2.800 2.804 2.735 2.828 0.028 5 0 "[ . 1 .]" 1
372 1 39 VAL MG1 1 40 VAL H 4.000 . 6.400 3.410 3.129 3.673 . 0 0 "[ . 1 .]" 1
373 1 39 VAL MG2 1 40 VAL H 5.000 . 7.400 4.026 3.907 4.107 . 0 0 "[ . 1 .]" 1
374 1 39 VAL MG1 1 40 VAL HA 5.000 . 7.400 3.403 3.236 3.753 . 0 0 "[ . 1 .]" 1
375 1 39 VAL MG1 1 44 GLY H 5.000 . 7.400 3.148 2.555 3.653 . 0 0 "[ . 1 .]" 1
376 1 39 VAL MG1 1 44 GLY QA 4.000 . 7.400 2.149 1.732 2.731 0.068 3 0 "[ . 1 .]" 1
377 1 39 VAL MG1 1 45 THR H 5.000 . 7.400 4.245 3.373 4.808 . 0 0 "[ . 1 .]" 1
378 1 39 VAL MG1 1 46 LEU H 5.000 . 7.400 3.409 2.201 4.017 . 0 0 "[ . 1 .]" 1
379 1 39 VAL MG2 1 46 LEU H 5.000 . 7.400 3.772 3.378 4.245 . 0 0 "[ . 1 .]" 1
380 1 39 VAL MG1 1 46 LEU QB 4.000 . 7.400 3.354 2.110 3.987 . 0 0 "[ . 1 .]" 1
381 1 39 VAL MG2 1 46 LEU QB 4.000 . 7.400 2.292 1.741 3.110 0.059 2 0 "[ . 1 .]" 1
382 1 39 VAL MG2 1 46 LEU HG 4.000 . 6.400 3.633 3.033 4.323 . 0 0 "[ . 1 .]" 1
383 1 39 VAL MG2 1 46 LEU MD2 5.000 . 9.800 2.171 1.766 3.124 0.034 9 0 "[ . 1 .]" 1
384 1 40 VAL H 1 40 VAL HB 2.800 . 2.800 2.489 2.359 2.684 . 0 0 "[ . 1 .]" 1
385 1 40 VAL H 1 41 GLU H 2.500 . 2.500 2.482 2.377 2.545 0.045 15 0 "[ . 1 .]" 1
386 1 40 VAL H 1 41 GLU QG 5.000 . 6.000 3.929 3.640 4.396 . 0 0 "[ . 1 .]" 1
387 1 40 VAL H 1 42 SER H 5.000 . 5.000 4.000 3.717 4.252 . 0 0 "[ . 1 .]" 1
388 1 40 VAL HA 1 41 GLU H 4.000 . 4.000 3.451 3.370 3.524 . 0 0 "[ . 1 .]" 1
389 1 40 VAL HA 1 42 SER H 5.000 . 5.000 4.210 3.767 4.640 . 0 0 "[ . 1 .]" 1
390 1 40 VAL HA 1 43 ASN H 4.000 . 4.000 3.789 3.437 4.038 0.038 3 0 "[ . 1 .]" 1
391 1 40 VAL HA 1 44 GLY H 5.000 . 5.000 4.173 3.305 4.597 . 0 0 "[ . 1 .]" 1
392 1 40 VAL HB 1 41 GLU H 3.000 . 4.000 3.067 2.766 3.338 . 0 0 "[ . 1 .]" 1
393 1 40 VAL MG1 1 41 GLU H 4.000 . 6.400 3.773 3.408 4.095 . 0 0 "[ . 1 .]" 1
394 1 40 VAL MG2 1 41 GLU H 4.000 . 6.400 3.999 3.809 4.130 . 0 0 "[ . 1 .]" 1
395 1 40 VAL QG 1 41 GLU QG 4.500 . 7.900 3.800 2.969 4.727 . 0 0 "[ . 1 .]" 1
396 1 41 GLU H 1 41 GLU QB 2.800 . 3.800 2.519 2.310 2.786 . 0 0 "[ . 1 .]" 1
397 1 41 GLU H 1 41 GLU QG 3.500 . 4.500 2.346 1.860 2.943 . 0 0 "[ . 1 .]" 1
398 1 41 GLU H 1 42 SER H 2.500 . 2.500 2.296 2.144 2.512 0.012 15 0 "[ . 1 .]" 1
399 1 41 GLU HA 1 42 SER H 5.000 . 5.000 3.477 3.367 3.555 . 0 0 "[ . 1 .]" 1
400 1 41 GLU QB 1 42 SER H 5.000 . 6.000 3.109 2.550 3.741 . 0 0 "[ . 1 .]" 1
401 1 41 GLU QG 1 42 SER H 5.000 . 6.000 3.442 1.949 4.245 . 0 0 "[ . 1 .]" 1
402 1 42 SER H 1 42 SER QB 2.800 . 3.800 2.280 2.101 2.978 . 0 0 "[ . 1 .]" 1
403 1 42 SER H 1 43 ASN H 3.500 . 3.500 2.503 2.283 2.715 . 0 0 "[ . 1 .]" 1
404 1 42 SER HA 1 43 ASN H 5.000 . 5.000 3.271 3.027 3.403 . 0 0 "[ . 1 .]" 1
405 1 42 SER QB 1 46 LEU H 4.000 . 5.000 2.864 1.888 4.178 . 0 0 "[ . 1 .]" 1
406 1 43 ASN H 1 43 ASN HB3 4.000 . 4.000 3.930 3.785 4.110 0.110 6 0 "[ . 1 .]" 1
407 1 43 ASN H 1 43 ASN HB2 3.500 . 3.500 3.261 3.161 3.730 0.230 14 0 "[ . 1 .]" 1
408 1 43 ASN H 1 44 GLY H 3.500 . 3.500 2.557 2.439 2.675 . 0 0 "[ . 1 .]" 1
409 1 43 ASN HA 1 44 GLY H 3.500 . 3.500 3.180 2.966 3.332 . 0 0 "[ . 1 .]" 1
410 1 44 GLY H 1 45 THR H 2.800 . 2.800 2.278 2.000 2.508 . 0 0 "[ . 1 .]" 1
411 1 44 GLY H 1 45 THR MG 5.500 . 6.500 4.461 3.663 5.364 . 0 0 "[ . 1 .]" 1
412 1 44 GLY QA 1 45 THR H 5.000 . 6.000 2.920 2.832 2.955 . 0 0 "[ . 1 .]" 1
413 1 44 GLY QA 1 46 LEU H 5.000 . 6.000 3.234 3.048 3.620 . 0 0 "[ . 1 .]" 1
414 1 45 THR H 1 45 THR MG 3.300 . 4.300 2.784 2.229 3.537 . 0 0 "[ . 1 .]" 1
415 1 45 THR H 1 46 LEU H 3.500 . 3.500 2.604 2.025 3.127 . 0 0 "[ . 1 .]" 1
416 1 45 THR H 1 46 LEU QB 5.000 . 6.000 4.011 3.705 4.194 . 0 0 "[ . 1 .]" 1
417 1 45 THR HA 1 46 LEU H 3.500 . 3.500 3.177 2.824 3.442 . 0 0 "[ . 1 .]" 1
418 1 46 LEU H 1 46 LEU QB 2.800 . 3.800 2.448 2.235 2.773 . 0 0 "[ . 1 .]" 1
419 1 46 LEU H 1 46 LEU MD1 5.000 . 7.400 4.224 3.464 4.691 . 0 0 "[ . 1 .]" 1
420 1 46 LEU H 1 46 LEU MD2 5.000 . 7.400 4.320 3.975 4.571 . 0 0 "[ . 1 .]" 1
421 1 46 LEU H 1 47 THR H 5.000 . 6.000 4.376 3.773 4.614 . 0 0 "[ . 1 .]" 1
422 1 46 LEU HA 1 47 THR H 2.800 . 2.800 2.231 2.177 2.394 . 0 0 "[ . 1 .]" 1
423 1 46 LEU MD1 1 47 THR H 5.000 . 7.400 3.456 1.833 4.643 . 0 0 "[ . 1 .]" 1
424 1 47 THR H 1 47 THR MG 4.000 . 5.000 2.650 2.056 3.821 . 0 0 "[ . 1 .]" 1
425 1 47 THR HA 1 47 THR HB 2.500 . 2.500 2.433 2.293 2.785 0.285 10 0 "[ . 1 .]" 1
426 1 47 THR HA 1 48 LEU H 2.800 . 2.800 2.894 2.769 2.970 0.170 14 0 "[ . 1 .]" 1
427 1 47 THR HB 1 48 LEU H 2.800 . 2.800 1.957 1.799 2.251 0.001 12 0 "[ . 1 .]" 1
428 1 47 THR MG 1 48 LEU H 4.500 . 6.500 3.471 2.641 3.631 . 0 0 "[ . 1 .]" 1
429 1 48 LEU H 1 48 LEU QB 2.800 . 3.800 2.435 2.219 2.556 . 0 0 "[ . 1 .]" 1
430 1 48 LEU H 1 48 LEU HG 5.000 . 5.000 4.148 3.468 4.506 . 0 0 "[ . 1 .]" 1
431 1 48 LEU H 1 48 LEU MD1 4.500 . 6.900 4.456 4.102 4.742 . 0 0 "[ . 1 .]" 1
432 1 48 LEU H 1 48 LEU MD2 4.500 . 6.900 4.064 3.586 4.500 . 0 0 "[ . 1 .]" 1
433 1 48 LEU HA 1 49 SER H 2.800 . 2.800 2.295 2.192 2.437 . 0 0 "[ . 1 .]" 1
434 1 48 LEU HG 1 49 SER H 5.000 . 5.000 2.465 1.838 3.586 . 0 0 "[ . 1 .]" 1
435 1 48 LEU HG 1 49 SER HA 4.000 . 4.000 3.788 3.347 4.093 0.093 12 0 "[ . 1 .]" 1
436 1 48 LEU HG 1 50 HIS H 3.500 . 3.500 2.608 1.824 3.586 0.086 4 0 "[ . 1 .]" 1
437 1 48 LEU HG 1 50 HIS HA 5.000 . 5.000 3.806 3.402 4.307 . 0 0 "[ . 1 .]" 1
438 1 48 LEU MD1 1 49 SER H 3.300 . 5.700 2.749 1.811 3.840 . 0 0 "[ . 1 .]" 1
439 1 48 LEU MD1 1 50 HIS H 4.000 . 6.400 2.658 1.809 3.446 . 0 0 "[ . 1 .]" 1
440 1 48 LEU MD2 1 50 HIS H 4.000 . 6.400 3.579 2.637 4.437 . 0 0 "[ . 1 .]" 1
441 1 48 LEU MD1 1 50 HIS HA 5.000 . 7.400 3.569 2.160 4.776 . 0 0 "[ . 1 .]" 1
442 1 48 LEU MD2 1 50 HIS HA 5.000 . 7.400 3.263 2.267 4.209 . 0 0 "[ . 1 .]" 1
443 1 48 LEU MD1 1 51 PHE H 4.000 . 6.400 2.935 2.189 4.102 . 0 0 "[ . 1 .]" 1
444 1 48 LEU MD2 1 51 PHE H 4.000 . 6.400 2.758 1.823 4.036 . 0 0 "[ . 1 .]" 1
445 1 48 LEU MD2 1 51 PHE HD1 5.000 . 7.400 2.676 1.708 4.533 0.092 12 0 "[ . 1 .]" 1
446 1 48 LEU MD1 1 51 PHE HD2 5.000 . 7.400 4.385 3.314 5.347 . 0 0 "[ . 1 .]" 1
447 1 48 LEU MD2 1 51 PHE HD2 5.000 . 7.400 4.614 3.057 5.891 . 0 0 "[ . 1 .]" 1
448 1 48 LEU MD2 1 51 PHE QE 5.000 . 8.400 2.387 1.756 3.381 0.044 3 0 "[ . 1 .]" 1
449 1 49 SER H 1 49 SER QB 3.500 . 4.500 2.494 2.118 3.106 . 0 0 "[ . 1 .]" 1
450 1 49 SER QB 1 50 HIS H 2.800 . 3.800 3.020 2.613 3.366 . 0 0 "[ . 1 .]" 1
451 1 50 HIS H 1 50 HIS QB 3.500 . 4.500 3.177 3.032 3.372 . 0 0 "[ . 1 .]" 1
452 1 50 HIS HA 1 51 PHE H 2.500 . 2.500 2.175 2.141 2.212 . 0 0 "[ . 1 .]" 1
453 1 50 HIS QB 1 51 PHE H 3.500 . 4.500 3.694 3.530 3.875 . 0 0 "[ . 1 .]" 1
454 1 50 HIS HE1 1 52 GLY H 5.000 . 5.000 4.911 4.709 5.018 0.018 10 0 "[ . 1 .]" 1
455 1 50 HIS HE1 1 52 GLY QA 5.000 . 6.000 3.895 3.255 4.525 . 0 0 "[ . 1 .]" 1
456 1 50 HIS HE1 1 54 CYS HA 2.800 . 2.800 2.476 2.054 2.824 0.024 4 0 "[ . 1 .]" 1
457 1 50 HIS HE1 1 54 CYS QB 5.000 . 6.000 4.030 3.404 4.720 . 0 0 "[ . 1 .]" 1
458 1 51 PHE H 1 51 PHE HB3 3.500 2.500 3.500 3.581 3.471 3.615 0.115 3 0 "[ . 1 .]" 1
459 1 51 PHE H 1 51 PHE HB2 2.800 . 2.800 2.419 2.150 2.681 . 0 0 "[ . 1 .]" 1
460 1 51 PHE HA 1 51 PHE QD 3.500 . 5.900 2.688 1.765 3.008 0.035 10 0 "[ . 1 .]" 1
461 1 51 PHE HA 1 52 GLY H 2.500 . 2.500 2.262 2.194 2.310 . 0 0 "[ . 1 .]" 1
462 1 51 PHE HB3 1 52 GLY H 5.000 . 5.000 3.971 3.677 4.064 . 0 0 "[ . 1 .]" 1
463 1 51 PHE HB2 1 52 GLY H 5.000 . 5.000 4.545 4.452 4.647 . 0 0 "[ . 1 .]" 1
464 1 52 GLY QA 1 53 LYS H 2.500 . 3.500 2.284 2.185 2.335 . 0 0 "[ . 1 .]" 1
465 1 53 LYS H 1 53 LYS QB 3.500 . 4.500 2.395 2.197 2.686 . 0 0 "[ . 1 .]" 1
466 1 53 LYS H 1 53 LYS QG 3.500 . 4.500 2.987 1.936 4.008 . 0 0 "[ . 1 .]" 1
467 1 53 LYS HA 1 54 CYS H 2.800 . 2.800 2.301 2.213 2.481 . 0 0 "[ . 1 .]" 1
468 1 53 LYS QB 1 54 CYS H 3.500 . 4.500 3.194 2.522 3.770 . 0 0 "[ . 1 .]" 1
469 1 53 LYS QG 1 54 CYS H 5.000 . 6.000 2.984 1.778 4.120 0.022 12 0 "[ . 1 .]" 1
470 1 53 LYS QG 1 54 CYS QB 5.000 . 7.000 4.423 3.452 5.358 . 0 0 "[ . 1 .]" 1
471 1 54 CYS H 1 54 CYS QB 3.500 . 4.500 2.319 2.161 2.706 . 0 0 "[ . 1 .]" 1
472 1 50 HIS H 1 51 PHE H 3.500 . 3.500 3.615 3.490 3.731 0.231 12 0 "[ . 1 .]" 1
473 1 9 TYR HE2 1 37 ASN HB2 5.000 . 6.000 3.798 3.342 4.533 . 0 0 "[ . 1 .]" 1
474 1 25 ASP H 1 46 LEU HG 5.000 . 5.000 3.975 3.164 4.929 . 0 0 "[ . 1 .]" 1
475 1 22 CYS QB 1 49 SER H 3.500 . 4.500 3.691 3.576 3.869 . 0 0 "[ . 1 .]" 1
476 1 42 SER QB 1 43 ASN H 5.000 . 6.000 3.455 3.245 3.888 . 0 0 "[ . 1 .]" 1
477 1 20 PRO HA 1 21 LEU HG 5.000 . 5.000 4.297 3.808 4.749 . 0 0 "[ . 1 .]" 1
478 1 21 LEU H 1 29 TYR H 3.500 . 3.500 2.301 1.897 2.655 . 0 0 "[ . 1 .]" 1
479 1 20 PRO QG 1 53 LYS H 4.500 . 5.500 2.959 2.383 3.492 . 0 0 "[ . 1 .]" 1
480 1 4 VAL HB 1 6 CYS H 5.500 . 5.500 5.333 4.341 5.581 0.081 6 0 "[ . 1 .]" 1
481 1 36 CYS H 1 39 VAL H 5.000 . 5.000 4.643 4.588 4.725 . 0 0 "[ . 1 .]" 1
482 1 18 TYR HA 1 31 ASN QD 5.000 . 6.000 4.703 3.388 5.257 . 0 0 "[ . 1 .]" 1
483 1 10 PRO HA 1 11 LYS QG 5.000 . 6.000 3.385 3.005 3.974 . 0 0 "[ . 1 .]" 1
484 1 13 ALA H 1 14 CYS H 5.000 . 5.000 4.230 3.937 4.412 . 0 0 "[ . 1 .]" 1
485 1 2 VAL QG 1 3 SER QB 5.000 . 8.400 3.319 2.209 4.694 . 0 0 "[ . 1 .]" 1
486 1 3 SER HA 1 48 LEU MD2 5.000 . 7.400 4.344 2.927 5.811 . 0 0 "[ . 1 .]" 1
487 1 5 ASP HA 1 6 CYS H 2.800 . 2.800 2.365 2.188 3.130 0.330 14 0 "[ . 1 .]" 1
488 1 6 CYS HA 1 9 TYR QD 4.300 . 6.700 2.654 1.912 3.195 . 0 0 "[ . 1 .]" 1
489 1 6 CYS QB 1 39 VAL MG1 4.000 . 7.400 3.768 2.485 5.145 . 0 0 "[ . 1 .]" 1
490 1 6 CYS HB3 1 40 VAL MG2 5.000 . 7.400 4.185 3.435 6.124 . 0 0 "[ . 1 .]" 1
491 1 7 SER H 1 8 GLU QG 5.000 . 6.000 4.396 3.177 5.490 . 0 0 "[ . 1 .]" 1
492 1 7 SER QB 1 8 GLU H 3.500 . 4.500 2.963 1.856 3.999 . 0 0 "[ . 1 .]" 1
493 1 9 TYR HA 1 11 LYS QG 5.000 . 8.000 2.526 1.985 2.837 . 0 0 "[ . 1 .]" 1
494 1 10 PRO QG 1 40 VAL MG1 3.500 . 6.900 2.441 1.837 3.360 . 0 0 "[ . 1 .]" 1
495 1 10 PRO QG 1 40 VAL MG2 4.300 . 7.700 3.584 2.865 4.517 . 0 0 "[ . 1 .]" 1
496 1 10 PRO QD 1 40 VAL HB 5.000 . 6.000 4.180 3.677 4.837 . 0 0 "[ . 1 .]" 1
497 1 17 GLU QG 1 19 ARG QG 3.500 . 5.500 3.466 2.085 4.387 . 0 0 "[ . 1 .]" 1
498 1 17 GLU QG 1 31 ASN HB3 3.500 . 4.500 3.291 2.044 4.085 . 0 0 "[ . 1 .]" 1
499 1 17 GLU QG 1 31 ASN HB2 3.500 . 4.500 3.227 2.059 3.895 . 0 0 "[ . 1 .]" 1
500 1 19 ARG H 1 31 ASN HA 5.000 . 5.000 3.342 3.056 3.638 . 0 0 "[ . 1 .]" 1
501 1 19 ARG QB 1 31 ASN HA 5.000 . 6.000 1.971 1.833 2.553 . 0 0 "[ . 1 .]" 1
502 1 20 PRO HA 1 30 GLY QA 5.000 . 6.000 3.732 3.147 4.073 . 0 0 "[ . 1 .]" 1
503 1 20 PRO HA 1 21 LEU H 2.800 . 2.800 2.223 2.196 2.261 . 0 0 "[ . 1 .]" 1
504 1 20 PRO QB 1 30 GLY QA 5.000 . 7.000 4.870 4.145 5.249 . 0 0 "[ . 1 .]" 1
505 1 20 PRO QB 1 53 LYS HA 4.300 . 5.300 3.038 2.602 3.442 . 0 0 "[ . 1 .]" 1
506 1 21 LEU QB 1 22 CYS QB 5.000 . 7.000 4.892 4.775 5.003 . 0 0 "[ . 1 .]" 1
507 1 21 LEU HB3 1 48 LEU HA 5.000 . 5.000 5.036 4.774 5.158 0.158 12 0 "[ . 1 .]" 1
508 1 21 LEU HG 1 51 PHE HA 5.000 . 5.000 4.127 2.989 4.819 . 0 0 "[ . 1 .]" 1
509 1 21 LEU MD1 1 32 LYS QB 5.000 . 8.400 2.940 2.481 3.820 . 0 0 "[ . 1 .]" 1
510 1 21 LEU MD2 1 32 LYS HB2 5.000 . 7.400 5.155 3.702 6.007 . 0 0 "[ . 1 .]" 1
511 1 22 CYS HA 1 28 THR HA 5.000 . 5.000 2.432 2.069 2.754 . 0 0 "[ . 1 .]" 1
512 1 23 GLY H 1 28 THR HA 5.000 . 5.000 3.627 3.265 3.855 . 0 0 "[ . 1 .]" 1
513 1 23 GLY H 1 29 TYR QB 5.000 . 6.000 4.218 3.954 4.567 . 0 0 "[ . 1 .]" 1
514 1 24 SER H 1 47 THR HA 5.000 . 5.000 4.453 4.344 4.579 . 0 0 "[ . 1 .]" 1
515 1 24 SER H 1 49 SER HA 5.000 . 5.000 4.606 4.176 4.818 . 0 0 "[ . 1 .]" 1
516 1 24 SER QB 1 46 LEU HG 5.000 . 6.000 4.525 3.940 5.120 . 0 0 "[ . 1 .]" 1
517 1 28 THR HA 1 29 TYR H 2.500 . 2.500 2.267 2.205 2.324 . 0 0 "[ . 1 .]" 1
518 1 28 THR MG 1 54 CYS H 5.000 . 6.000 3.385 2.776 3.857 . 0 0 "[ . 1 .]" 1
519 1 31 ASN H 1 32 LYS H 4.300 . 4.300 4.366 4.340 4.384 0.084 12 0 "[ . 1 .]" 1
520 1 31 ASN HA 1 34 ASN H 5.000 . 5.000 4.811 4.673 5.016 0.016 5 0 "[ . 1 .]" 1
521 1 33 CYS HA 1 36 CYS H 5.000 . 5.000 3.689 3.327 4.042 . 0 0 "[ . 1 .]" 1
522 1 33 CYS HA 1 37 ASN H 5.000 . 5.000 4.125 3.922 4.399 . 0 0 "[ . 1 .]" 1
523 1 34 ASN HA 1 38 ALA H 5.000 . 5.000 3.647 3.400 3.956 . 0 0 "[ . 1 .]" 1
524 1 36 CYS HA 1 40 VAL H 5.000 . 5.000 4.422 4.292 4.699 . 0 0 "[ . 1 .]" 1
525 1 36 CYS HA 1 46 LEU MD2 5.000 . 7.400 5.202 4.473 5.788 . 0 0 "[ . 1 .]" 1
526 1 36 CYS QB 1 37 ASN HA 5.000 . 5.000 3.962 3.919 4.010 . 0 0 "[ . 1 .]" 1
527 1 37 ASN HA 1 38 ALA MB 5.500 . 6.500 5.031 5.016 5.047 . 0 0 "[ . 1 .]" 1
528 1 37 ASN HA 1 40 VAL HB 5.000 . 5.000 2.724 2.443 3.027 . 0 0 "[ . 1 .]" 1
529 1 37 ASN HA 1 40 VAL MG2 4.000 . 6.400 2.498 1.999 3.198 . 0 0 "[ . 1 .]" 1
530 1 38 ALA HA 1 46 LEU MD2 5.000 . 7.400 4.113 3.412 5.461 . 0 0 "[ . 1 .]" 1
531 1 38 ALA MB 1 39 VAL MG2 4.300 . 7.700 3.265 3.085 3.622 . 0 0 "[ . 1 .]" 1
532 1 39 VAL HA 1 46 LEU HG 5.000 . 5.000 4.775 4.086 5.032 0.032 8 0 "[ . 1 .]" 1
533 1 39 VAL HB 1 40 VAL MG1 5.000 . 7.400 5.610 5.433 5.693 . 0 0 "[ . 1 .]" 1
534 1 39 VAL HB 1 40 VAL MG2 4.300 . 6.700 3.345 3.130 3.683 . 0 0 "[ . 1 .]" 1
535 1 39 VAL HB 1 46 LEU MD2 5.000 . 7.400 4.377 4.033 5.102 . 0 0 "[ . 1 .]" 1
536 1 40 VAL MG1 1 41 GLU QB 4.300 . 7.700 4.648 3.830 5.140 . 0 0 "[ . 1 .]" 1
537 1 40 VAL MG2 1 41 GLU QB 5.000 . 8.400 5.506 5.287 5.767 . 0 0 "[ . 1 .]" 1
538 1 42 SER QB 1 46 LEU QB 4.300 . 6.300 2.312 1.893 2.759 . 0 0 "[ . 1 .]" 1
539 1 42 SER HB3 1 46 LEU MD2 5.000 . 7.400 4.448 3.708 5.259 . 0 0 "[ . 1 .]" 1
540 1 43 ASN HB3 1 45 THR MG 4.000 . 6.400 3.262 2.185 4.825 . 0 0 "[ . 1 .]" 1
541 1 43 ASN HB2 1 45 THR MG 5.000 . 7.400 4.162 3.451 5.514 . 0 0 "[ . 1 .]" 1
542 1 46 LEU HG 1 47 THR HA 5.000 . 5.000 4.338 3.719 4.992 . 0 0 "[ . 1 .]" 1
543 1 46 LEU HG 1 48 LEU HA 5.000 . 6.000 5.363 4.790 5.942 . 0 0 "[ . 1 .]" 1
544 1 48 LEU QB 1 49 SER H 3.500 . 4.500 3.518 3.134 3.910 . 0 0 "[ . 1 .]" 1
545 1 48 LEU QB 1 49 SER HA 5.000 . 6.000 4.735 4.359 4.982 . 0 0 "[ . 1 .]" 1
546 1 48 LEU QB 1 50 HIS HA 5.000 . 6.000 5.323 5.102 5.446 . 0 0 "[ . 1 .]" 1
547 1 48 LEU HG 1 51 PHE H 5.000 . 5.000 4.058 3.608 4.949 . 0 0 "[ . 1 .]" 1
548 1 49 SER H 1 50 HIS H 3.500 . 3.500 2.038 1.783 2.518 0.017 8 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 50
_Distance_constraint_stats_list.Viol_count 105
_Distance_constraint_stats_list.Viol_total 58.868
_Distance_constraint_stats_list.Viol_max 0.128
_Distance_constraint_stats_list.Viol_rms 0.0171
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0052
_Distance_constraint_stats_list.Viol_average_violations_only 0.0374
_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 19 ARG 0.018 0.010 9 0 "[ . 1 .]"
1 20 PRO 0.109 0.041 12 0 "[ . 1 .]"
1 21 LEU 0.187 0.059 4 0 "[ . 1 .]"
1 22 CYS 1.463 0.128 13 0 "[ . 1 .]"
1 23 GLY 1.365 0.101 9 0 "[ . 1 .]"
1 24 SER 0.000 0.000 . 0 "[ . 1 .]"
1 25 ASP 0.186 0.060 12 0 "[ . 1 .]"
1 26 ASN 0.000 0.000 . 0 "[ . 1 .]"
1 27 LYS 1.180 0.101 9 0 "[ . 1 .]"
1 28 THR 0.188 0.050 12 0 "[ . 1 .]"
1 29 TYR 0.187 0.059 4 0 "[ . 1 .]"
1 30 GLY 0.018 0.010 9 0 "[ . 1 .]"
1 31 ASN 0.226 0.056 14 0 "[ . 1 .]"
1 32 LYS 0.000 0.000 . 0 "[ . 1 .]"
1 33 CYS 0.374 0.056 14 0 "[ . 1 .]"
1 34 ASN 0.010 0.010 12 0 "[ . 1 .]"
1 35 PHE 0.004 0.004 5 0 "[ . 1 .]"
1 36 CYS 0.000 0.000 . 0 "[ . 1 .]"
1 37 ASN 0.148 0.031 8 0 "[ . 1 .]"
1 38 ALA 0.101 0.030 2 0 "[ . 1 .]"
1 39 VAL 0.043 0.034 1 0 "[ . 1 .]"
1 40 VAL 0.000 0.000 . 0 "[ . 1 .]"
1 41 GLU 0.000 0.000 . 0 "[ . 1 .]"
1 42 SER 0.166 0.030 1 0 "[ . 1 .]"
1 44 GLY 0.038 0.034 1 0 "[ . 1 .]"
1 45 THR 0.076 0.030 1 0 "[ . 1 .]"
1 47 THR 0.000 0.000 . 0 "[ . 1 .]"
1 49 SER 0.000 0.000 . 0 "[ . 1 .]"
1 50 HIS 1.463 0.128 13 0 "[ . 1 .]"
1 52 GLY 0.109 0.041 12 0 "[ . 1 .]"
1 54 CYS 0.188 0.050 12 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 N 1 30 GLY O 3.300 2.500 3.500 2.873 2.492 3.131 0.008 8 0 "[ . 1 .]" 2
2 1 19 ARG H 1 30 GLY O 2.300 . 2.500 2.207 2.087 2.510 0.010 9 0 "[ . 1 .]" 2
3 1 22 CYS N 1 50 HIS O 3.300 2.500 3.500 3.403 3.214 3.498 . 0 0 "[ . 1 .]" 2
4 1 22 CYS H 1 50 HIS O 2.300 . 2.500 2.498 2.338 2.586 0.086 5 0 "[ . 1 .]" 2
5 1 21 LEU N 1 29 TYR O 3.300 2.500 3.500 3.362 3.224 3.493 . 0 0 "[ . 1 .]" 2
6 1 21 LEU H 1 29 TYR O 2.300 . 2.500 2.460 2.311 2.559 0.059 4 0 "[ . 1 .]" 2
7 1 23 GLY N 1 27 LYS O 3.300 2.500 3.500 2.799 2.673 2.940 . 0 0 "[ . 1 .]" 2
8 1 23 GLY H 1 27 LYS O 2.300 . 2.500 2.086 2.028 2.155 . 0 0 "[ . 1 .]" 2
9 1 24 SER N 1 47 THR O 3.300 2.500 3.500 3.007 2.951 3.095 . 0 0 "[ . 1 .]" 2
10 1 24 SER H 1 47 THR O 2.300 . 2.500 2.071 2.010 2.128 . 0 0 "[ . 1 .]" 2
11 1 23 GLY O 1 25 ASP N 3.300 2.500 3.500 2.670 2.590 2.791 . 0 0 "[ . 1 .]" 2
12 1 23 GLY O 1 25 ASP H 2.300 . 2.500 2.492 2.426 2.560 0.060 12 0 "[ . 1 .]" 2
13 1 23 GLY O 1 26 ASN N 3.300 2.500 3.500 2.792 2.702 2.912 . 0 0 "[ . 1 .]" 2
14 1 23 GLY O 1 26 ASN H 2.300 . 2.500 2.092 2.068 2.152 . 0 0 "[ . 1 .]" 2
15 1 23 GLY O 1 27 LYS N 3.300 2.500 3.500 3.500 3.460 3.532 0.032 5 0 "[ . 1 .]" 2
16 1 23 GLY O 1 27 LYS H 2.300 . 2.500 2.570 2.538 2.601 0.101 9 0 "[ . 1 .]" 2
17 1 21 LEU O 1 29 TYR N 3.300 2.500 3.500 2.776 2.612 2.935 . 0 0 "[ . 1 .]" 2
18 1 21 LEU O 1 29 TYR H 2.300 . 2.500 2.132 2.069 2.355 . 0 0 "[ . 1 .]" 2
19 1 31 ASN OD1 1 33 CYS N 3.300 2.500 3.500 3.137 2.884 3.218 . 0 0 "[ . 1 .]" 2
20 1 31 ASN OD1 1 33 CYS H 2.300 . 2.500 2.468 2.161 2.556 0.056 14 0 "[ . 1 .]" 2
21 1 31 ASN OD1 1 34 ASN N 3.300 2.500 3.500 2.998 2.882 3.124 . 0 0 "[ . 1 .]" 2
22 1 31 ASN OD1 1 34 ASN H 2.300 . 2.500 2.100 2.033 2.257 . 0 0 "[ . 1 .]" 2
23 1 31 ASN O 1 35 PHE N 3.300 2.500 3.500 3.066 2.826 3.231 . 0 0 "[ . 1 .]" 2
24 1 31 ASN O 1 35 PHE H 2.300 . 2.500 2.348 2.121 2.498 . 0 0 "[ . 1 .]" 2
25 1 32 LYS O 1 36 CYS N 3.300 2.500 3.500 3.027 2.980 3.175 . 0 0 "[ . 1 .]" 2
26 1 32 LYS O 1 36 CYS H 2.300 . 2.500 2.079 2.039 2.205 . 0 0 "[ . 1 .]" 2
27 1 33 CYS O 1 37 ASN N 3.300 2.500 3.500 3.237 3.035 3.394 . 0 0 "[ . 1 .]" 2
28 1 33 CYS O 1 37 ASN H 2.300 . 2.500 2.374 2.124 2.531 0.031 8 0 "[ . 1 .]" 2
29 1 34 ASN O 1 38 ALA N 3.300 2.500 3.500 3.161 2.954 3.368 . 0 0 "[ . 1 .]" 2
30 1 34 ASN O 1 38 ALA H 2.300 . 2.500 2.301 2.151 2.510 0.010 12 0 "[ . 1 .]" 2
31 1 35 PHE O 1 39 VAL N 3.300 2.500 3.500 3.025 2.763 3.244 . 0 0 "[ . 1 .]" 2
32 1 35 PHE O 1 39 VAL H 2.300 . 2.500 2.310 2.094 2.504 0.004 5 0 "[ . 1 .]" 2
33 1 36 CYS O 1 40 VAL N 3.300 2.500 3.500 3.014 2.865 3.301 . 0 0 "[ . 1 .]" 2
34 1 36 CYS O 1 40 VAL H 2.300 . 2.500 2.246 2.106 2.494 . 0 0 "[ . 1 .]" 2
35 1 37 ASN O 1 41 GLU N 3.300 2.500 3.500 2.991 2.774 3.246 . 0 0 "[ . 1 .]" 2
36 1 37 ASN O 1 41 GLU H 2.300 . 2.500 2.198 2.069 2.453 . 0 0 "[ . 1 .]" 2
37 1 38 ALA O 1 42 SER N 3.300 2.500 3.500 3.151 2.849 3.397 . 0 0 "[ . 1 .]" 2
38 1 38 ALA O 1 42 SER H 2.300 . 2.500 2.406 2.252 2.530 0.030 2 0 "[ . 1 .]" 2
39 1 39 VAL O 1 44 GLY N 3.300 2.500 3.500 3.039 2.743 3.350 . 0 0 "[ . 1 .]" 2
40 1 39 VAL O 1 44 GLY H 2.300 . 2.500 2.322 2.094 2.534 0.034 1 0 "[ . 1 .]" 2
41 1 42 SER O 1 45 THR N 3.300 2.500 3.500 3.304 2.985 3.447 . 0 0 "[ . 1 .]" 2
42 1 42 SER O 1 45 THR H 2.300 . 2.500 2.404 2.119 2.530 0.030 1 0 "[ . 1 .]" 2
43 1 22 CYS O 1 49 SER N 3.300 2.500 3.500 2.767 2.636 2.958 . 0 0 "[ . 1 .]" 2
44 1 22 CYS O 1 49 SER H 2.300 . 2.500 2.021 1.952 2.070 . 0 0 "[ . 1 .]" 2
45 1 22 CYS O 1 50 HIS N 3.300 2.500 3.500 3.387 3.281 3.483 . 0 0 "[ . 1 .]" 2
46 1 22 CYS O 1 50 HIS H 2.300 . 2.500 2.574 2.487 2.628 0.128 13 0 "[ . 1 .]" 2
47 1 20 PRO O 1 52 GLY N 3.300 2.500 3.500 2.550 2.459 2.729 0.041 12 0 "[ . 1 .]" 2
48 1 20 PRO O 1 52 GLY H 2.300 . 2.500 2.383 2.102 2.519 0.019 3 0 "[ . 1 .]" 2
49 1 28 THR OG1 1 54 CYS N 3.300 2.500 3.500 3.373 3.272 3.477 . 0 0 "[ . 1 .]" 2
50 1 28 THR OG1 1 54 CYS H 2.300 . 2.500 2.473 2.343 2.550 0.050 12 0 "[ . 1 .]" 2
stop_
save_
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