NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
481883 |
1i6g   |
5029 | cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1i6g
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 203
_Distance_constraint_stats_list.Viol_count 71
_Distance_constraint_stats_list.Viol_total 39.629
_Distance_constraint_stats_list.Viol_max 0.095
_Distance_constraint_stats_list.Viol_rms 0.0048
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0005
_Distance_constraint_stats_list.Viol_average_violations_only 0.0279
_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 LYS 0.086 0.044 11 0 "[ . 1 . 2]"
1 2 ASP 0.144 0.044 11 0 "[ . 1 . 2]"
1 3 GLY 0.609 0.095 16 0 "[ . 1 . 2]"
1 4 TYR 0.623 0.095 16 0 "[ . 1 . 2]"
1 5 PRO 0.022 0.022 17 0 "[ . 1 . 2]"
1 6 VAL 1.064 0.088 17 0 "[ . 1 . 2]"
1 7 ASP 0.386 0.076 1 0 "[ . 1 . 2]"
1 8 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 GLY 0.666 0.088 17 0 "[ . 1 . 2]"
1 11 CYS 0.106 0.035 10 0 "[ . 1 . 2]"
1 12 LYS 0.012 0.012 17 0 "[ . 1 . 2]"
1 13 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 LYS 0.022 0.022 17 0 "[ . 1 . 2]"
1 36 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 39 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 41 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 42 CYS 0.018 0.015 9 0 "[ . 1 . 2]"
1 43 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 44 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 45 LEU 0.043 0.022 13 0 "[ . 1 . 2]"
1 47 GLU 0.004 0.004 7 0 "[ . 1 . 2]"
1 49 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 50 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 51 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 52 SER 0.019 0.012 10 0 "[ . 1 . 2]"
1 53 ASP 0.044 0.027 20 0 "[ . 1 . 2]"
1 54 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 55 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 59 CYS 0.094 0.035 10 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 LYS HA 1 1 LYS HB3 3.000 . 3.300 2.546 2.458 2.626 . 0 0 "[ . 1 . 2]" 1
2 1 1 LYS HA 1 1 LYS HB2 3.000 . 3.300 2.413 2.349 2.492 . 0 0 "[ . 1 . 2]" 1
3 1 1 LYS HA 1 2 ASP H 2.300 . 2.500 2.419 2.284 2.544 0.044 11 0 "[ . 1 . 2]" 1
4 1 1 LYS HB3 1 2 ASP H 4.000 . 5.000 4.031 3.796 4.221 . 0 0 "[ . 1 . 2]" 1
5 1 1 LYS HB2 1 2 ASP H 3.000 . 3.300 2.737 2.425 3.085 . 0 0 "[ . 1 . 2]" 1
6 1 1 LYS HG3 1 2 ASP H 4.000 . 5.000 3.488 2.858 3.888 . 0 0 "[ . 1 . 2]" 1
7 1 1 LYS HG2 1 2 ASP H 4.000 . 5.000 4.513 3.699 4.939 . 0 0 "[ . 1 . 2]" 1
8 1 1 LYS QB 1 47 GLU HA 4.000 . 6.000 3.183 2.514 3.793 . 0 0 "[ . 1 . 2]" 1
9 1 1 LYS QG 1 47 GLU HA 4.000 . 6.000 3.019 1.904 4.165 . 0 0 "[ . 1 . 2]" 1
10 1 1 LYS QD 1 47 GLU HA 4.000 . 6.000 2.049 1.844 2.456 . 0 0 "[ . 1 . 2]" 1
11 1 1 LYS HE3 1 47 GLU HA 4.000 . 5.000 4.770 4.474 5.004 0.004 7 0 "[ . 1 . 2]" 1
12 1 1 LYS HE2 1 47 GLU HA 4.000 . 5.000 3.986 3.401 4.558 . 0 0 "[ . 1 . 2]" 1
13 1 1 LYS HE3 1 49 ALA MB 4.000 . 6.100 3.271 2.263 4.475 . 0 0 "[ . 1 . 2]" 1
14 1 1 LYS HE2 1 49 ALA MB 4.000 . 6.100 2.290 1.850 3.321 . 0 0 "[ . 1 . 2]" 1
15 1 1 LYS HE3 1 51 VAL MG1 4.000 . 6.100 3.569 2.556 4.294 . 0 0 "[ . 1 . 2]" 1
16 1 1 LYS HE2 1 51 VAL MG1 4.000 . 6.100 3.587 3.050 4.258 . 0 0 "[ . 1 . 2]" 1
17 1 1 LYS HE3 1 51 VAL MG2 4.000 . 6.100 2.166 1.802 2.508 . 0 0 "[ . 1 . 2]" 1
18 1 1 LYS HE2 1 51 VAL MG2 4.000 . 6.100 2.915 2.055 3.745 . 0 0 "[ . 1 . 2]" 1
19 1 2 ASP H 1 2 ASP QB . . 3.300 2.607 2.509 2.692 . 0 0 "[ . 1 . 2]" 1
20 1 2 ASP HA 1 3 GLY H 2.300 . 2.500 2.358 2.248 2.519 0.019 4 0 "[ . 1 . 2]" 1
21 1 2 ASP QB 1 3 GLY H 3.000 . 3.300 2.876 2.493 3.170 . 0 0 "[ . 1 . 2]" 1
22 1 2 ASP H 1 3 GLY H 4.000 . 5.000 4.548 4.484 4.608 . 0 0 "[ . 1 . 2]" 1
23 1 2 ASP QB 1 41 TYR QE 3.000 . 3.500 2.758 2.128 3.125 . 0 0 "[ . 1 . 2]" 1
24 1 2 ASP HA 1 43 GLU HA 3.000 . 3.300 2.595 2.380 2.906 . 0 0 "[ . 1 . 2]" 1
25 1 2 ASP QB 1 43 GLU HA 4.000 . 5.000 2.304 1.936 2.750 . 0 0 "[ . 1 . 2]" 1
26 1 2 ASP HA 1 44 GLY H 3.000 . 3.300 2.493 2.199 2.696 . 0 0 "[ . 1 . 2]" 1
27 1 2 ASP QB 1 44 GLY H 4.000 . 5.000 3.633 3.226 4.052 . 0 0 "[ . 1 . 2]" 1
28 1 2 ASP HA 1 45 LEU H 3.000 . 3.300 3.023 2.711 3.322 0.022 13 0 "[ . 1 . 2]" 1
29 1 3 GLY HA3 1 4 TYR H 2.500 . 2.700 2.474 2.356 2.642 . 0 0 "[ . 1 . 2]" 1
30 1 3 GLY HA2 1 4 TYR H 2.500 . 2.700 2.709 2.552 2.795 0.095 16 0 "[ . 1 . 2]" 1
31 1 3 GLY H 1 4 TYR H 4.000 . 5.000 4.385 4.348 4.412 . 0 0 "[ . 1 . 2]" 1
32 1 3 GLY HA2 1 41 TYR QE 2.500 . 4.700 1.953 1.847 2.398 . 0 0 "[ . 1 . 2]" 1
33 1 3 GLY HA3 1 41 TYR QE 4.000 . 7.000 3.640 3.343 4.093 . 0 0 "[ . 1 . 2]" 1
34 1 3 GLY HA2 1 41 TYR QD 4.000 . 7.000 3.500 3.043 3.946 . 0 0 "[ . 1 . 2]" 1
35 1 3 GLY H 1 41 TYR QD 4.000 . 7.000 4.046 3.451 4.288 . 0 0 "[ . 1 . 2]" 1
36 1 3 GLY H 1 41 TYR QE 4.000 . 7.000 3.390 2.825 3.726 . 0 0 "[ . 1 . 2]" 1
37 1 3 GLY H 1 42 CYS H 3.000 . 3.300 3.120 2.798 3.315 0.015 9 0 "[ . 1 . 2]" 1
38 1 3 GLY H 1 43 GLU HA 4.000 . 5.000 3.876 3.542 4.131 . 0 0 "[ . 1 . 2]" 1
39 1 3 GLY H 1 45 LEU MD1 3.000 . 4.200 2.574 1.995 3.176 . 0 0 "[ . 1 . 2]" 1
40 1 3 GLY HA3 1 51 VAL HB 4.000 . 5.000 2.942 2.748 3.298 . 0 0 "[ . 1 . 2]" 1
41 1 3 GLY HA3 1 51 VAL MG1 4.000 . 6.100 3.450 3.178 3.710 . 0 0 "[ . 1 . 2]" 1
42 1 3 GLY HA3 1 51 VAL MG2 4.000 . 6.100 2.589 1.947 3.214 . 0 0 "[ . 1 . 2]" 1
43 1 4 TYR H 1 4 TYR HB3 4.000 . 5.000 3.648 3.603 3.710 . 0 0 "[ . 1 . 2]" 1
44 1 4 TYR H 1 4 TYR HB2 2.500 . 2.700 2.465 2.352 2.626 . 0 0 "[ . 1 . 2]" 1
45 1 4 TYR HA 1 4 TYR HB3 3.000 . 3.300 2.462 2.391 2.514 . 0 0 "[ . 1 . 2]" 1
46 1 4 TYR H 1 4 TYR QD 3.000 . 5.300 2.096 1.854 2.625 . 0 0 "[ . 1 . 2]" 1
47 1 4 TYR H 1 4 TYR QE 4.000 . 7.000 4.214 3.893 4.605 . 0 0 "[ . 1 . 2]" 1
48 1 4 TYR HA 1 4 TYR QE 4.000 . 7.000 4.685 4.513 4.826 . 0 0 "[ . 1 . 2]" 1
49 1 4 TYR HA 1 4 TYR QD 3.000 . 5.300 3.016 2.706 3.169 . 0 0 "[ . 1 . 2]" 1
50 1 4 TYR HB2 1 4 TYR QD 3.000 . 5.300 2.465 2.360 2.550 . 0 0 "[ . 1 . 2]" 1
51 1 4 TYR HB3 1 4 TYR QD 3.000 . 5.300 2.374 2.321 2.477 . 0 0 "[ . 1 . 2]" 1
52 1 4 TYR HA 1 5 PRO HD3 2.500 . 2.700 2.249 2.076 2.367 . 0 0 "[ . 1 . 2]" 1
53 1 4 TYR HA 1 5 PRO HD2 2.500 . 2.700 2.138 2.014 2.285 . 0 0 "[ . 1 . 2]" 1
54 1 4 TYR HB3 1 5 PRO QD 4.000 . 6.000 2.995 2.725 3.244 . 0 0 "[ . 1 . 2]" 1
55 1 4 TYR HB2 1 5 PRO QD 4.000 . 6.000 4.049 3.880 4.194 . 0 0 "[ . 1 . 2]" 1
56 1 4 TYR HB3 1 12 LYS QE 4.000 . 6.000 3.810 2.437 5.218 . 0 0 "[ . 1 . 2]" 1
57 1 4 TYR HB2 1 12 LYS QE 4.000 . 6.000 3.793 2.377 5.396 . 0 0 "[ . 1 . 2]" 1
58 1 4 TYR QD 1 12 LYS QB 4.000 . 8.000 4.095 3.493 4.629 . 0 0 "[ . 1 . 2]" 1
59 1 4 TYR QD 1 12 LYS QG 4.000 . 8.000 4.324 3.493 5.162 . 0 0 "[ . 1 . 2]" 1
60 1 4 TYR QD 1 12 LYS HE3 4.000 . 7.000 4.347 2.855 5.810 . 0 0 "[ . 1 . 2]" 1
61 1 4 TYR QD 1 12 LYS HE2 4.000 . 7.000 4.553 2.843 6.184 . 0 0 "[ . 1 . 2]" 1
62 1 4 TYR QD 1 12 LYS QE 4.000 . 8.000 3.818 2.682 5.190 . 0 0 "[ . 1 . 2]" 1
63 1 4 TYR QE 1 36 TYR H 4.000 . 7.000 4.440 3.866 4.881 . 0 0 "[ . 1 . 2]" 1
64 1 4 TYR QE 1 36 TYR HB2 4.000 . 7.000 4.357 3.660 5.133 . 0 0 "[ . 1 . 2]" 1
65 1 4 TYR QE 1 36 TYR HB3 4.000 . 7.000 3.220 2.034 3.945 . 0 0 "[ . 1 . 2]" 1
66 1 4 TYR QD 1 39 SER HB2 3.000 . 5.300 2.976 2.466 3.691 . 0 0 "[ . 1 . 2]" 1
67 1 4 TYR QD 1 39 SER HB3 3.000 . 5.300 2.767 2.166 3.362 . 0 0 "[ . 1 . 2]" 1
68 1 4 TYR QD 1 39 SER H 4.000 . 7.000 5.044 4.750 5.274 . 0 0 "[ . 1 . 2]" 1
69 1 4 TYR QD 1 39 SER HA 4.000 . 7.000 4.639 4.321 5.311 . 0 0 "[ . 1 . 2]" 1
70 1 4 TYR QE 1 39 SER HB2 3.000 . 5.300 3.138 2.395 4.259 . 0 0 "[ . 1 . 2]" 1
71 1 4 TYR QE 1 39 SER HB3 4.000 . 7.000 4.078 3.280 4.835 . 0 0 "[ . 1 . 2]" 1
72 1 4 TYR QE 1 39 SER H 4.000 . 7.000 4.713 4.289 5.388 . 0 0 "[ . 1 . 2]" 1
73 1 4 TYR HA 1 41 TYR HA 2.500 . 2.700 2.429 2.112 2.693 . 0 0 "[ . 1 . 2]" 1
74 1 4 TYR HA 1 41 TYR QE 4.000 . 5.000 4.677 3.634 4.939 . 0 0 "[ . 1 . 2]" 1
75 1 4 TYR HA 1 41 TYR QD 4.000 . 5.000 3.101 2.213 3.458 . 0 0 "[ . 1 . 2]" 1
76 1 4 TYR H 1 41 TYR QD 4.000 . 5.000 3.846 3.556 4.211 . 0 0 "[ . 1 . 2]" 1
77 1 4 TYR H 1 41 TYR QE 4.000 . 5.000 3.843 2.906 4.186 . 0 0 "[ . 1 . 2]" 1
78 1 4 TYR QD 1 41 TYR H 4.000 . 7.000 4.700 4.125 5.084 . 0 0 "[ . 1 . 2]" 1
79 1 4 TYR QE 1 41 TYR H 4.000 . 7.000 5.300 4.672 5.801 . 0 0 "[ . 1 . 2]" 1
80 1 4 TYR QE 1 41 TYR QD 3.000 . 5.300 2.887 2.762 3.197 . 0 0 "[ . 1 . 2]" 1
81 1 4 TYR QD 1 41 TYR QD 3.000 . 5.300 2.856 2.593 3.037 . 0 0 "[ . 1 . 2]" 1
82 1 4 TYR QD 1 41 TYR QE 4.000 . 7.000 3.340 2.701 4.215 . 0 0 "[ . 1 . 2]" 1
83 1 4 TYR QE 1 41 TYR QE 4.000 . 7.000 2.768 2.172 3.726 . 0 0 "[ . 1 . 2]" 1
84 1 4 TYR QD 1 41 TYR HA 4.000 . 7.000 3.425 2.751 3.832 . 0 0 "[ . 1 . 2]" 1
85 1 4 TYR QE 1 41 TYR QB 4.000 . 9.000 2.602 1.900 3.024 . 0 0 "[ . 1 . 2]" 1
86 1 4 TYR HA 1 42 CYS H 4.000 . 5.000 3.506 3.233 3.753 . 0 0 "[ . 1 . 2]" 1
87 1 4 TYR H 1 51 VAL HA 4.000 . 5.000 4.369 4.193 4.549 . 0 0 "[ . 1 . 2]" 1
88 1 4 TYR H 1 51 VAL HB 3.000 . 3.300 2.369 2.190 2.582 . 0 0 "[ . 1 . 2]" 1
89 1 4 TYR H 1 51 VAL MG2 4.000 . 6.100 3.523 3.134 3.867 . 0 0 "[ . 1 . 2]" 1
90 1 4 TYR H 1 51 VAL MG1 3.000 . 4.400 3.591 3.514 3.667 . 0 0 "[ . 1 . 2]" 1
91 1 4 TYR H 1 52 SER QB 4.000 . 5.000 3.701 3.243 4.083 . 0 0 "[ . 1 . 2]" 1
92 1 4 TYR QD 1 52 SER H 4.000 . 5.000 3.956 3.481 4.330 . 0 0 "[ . 1 . 2]" 1
93 1 4 TYR HB3 1 52 SER H 4.000 . 5.000 4.126 3.781 4.698 . 0 0 "[ . 1 . 2]" 1
94 1 4 TYR HB2 1 52 SER H 3.000 . 3.300 2.720 2.534 3.178 . 0 0 "[ . 1 . 2]" 1
95 1 4 TYR HB3 1 52 SER QB 4.000 . 5.000 3.830 3.384 4.651 . 0 0 "[ . 1 . 2]" 1
96 1 4 TYR HB2 1 52 SER QB 3.000 . 3.300 2.473 2.065 3.177 . 0 0 "[ . 1 . 2]" 1
97 1 4 TYR H 1 52 SER H 3.000 . 3.300 2.983 2.584 3.306 0.006 6 0 "[ . 1 . 2]" 1
98 1 4 TYR QD 1 52 SER QB 4.000 . 5.000 3.384 2.841 3.846 . 0 0 "[ . 1 . 2]" 1
99 1 4 TYR QD 1 53 ASP HA 4.000 . 5.000 4.788 3.967 5.027 0.027 20 0 "[ . 1 . 2]" 1
100 1 4 TYR QD 1 54 SER H 4.000 . 5.000 4.586 4.047 4.981 . 0 0 "[ . 1 . 2]" 1
101 1 4 TYR QE 1 55 ALA MB 4.000 . 6.100 3.924 3.045 4.708 . 0 0 "[ . 1 . 2]" 1
102 1 5 PRO HA 1 6 VAL H 2.500 . 2.700 2.243 2.219 2.298 . 0 0 "[ . 1 . 2]" 1
103 1 5 PRO QB 1 6 VAL H . . 3.300 3.163 3.028 3.205 . 0 0 "[ . 1 . 2]" 1
104 1 5 PRO QB 1 13 LEU QD 4.000 . 6.100 3.436 2.767 3.962 . 0 0 "[ . 1 . 2]" 1
105 1 5 PRO QB 1 28 LYS QE 4.000 . 6.000 3.397 1.785 6.022 0.022 17 0 "[ . 1 . 2]" 1
106 1 5 PRO QG 1 28 LYS QE 4.000 . 7.000 4.603 2.816 6.994 . 0 0 "[ . 1 . 2]" 1
107 1 5 PRO HD3 1 41 TYR HA 4.000 . 5.000 2.919 2.285 3.386 . 0 0 "[ . 1 . 2]" 1
108 1 5 PRO HD2 1 41 TYR HA 4.000 . 5.000 3.113 2.633 3.683 . 0 0 "[ . 1 . 2]" 1
109 1 5 PRO HD3 1 42 CYS H 4.000 . 5.000 3.014 2.489 3.374 . 0 0 "[ . 1 . 2]" 1
110 1 5 PRO HD2 1 42 CYS H 4.000 . 5.000 4.236 3.739 4.772 . 0 0 "[ . 1 . 2]" 1
111 1 5 PRO QB 1 45 LEU MD1 4.000 . 6.100 3.496 2.958 3.885 . 0 0 "[ . 1 . 2]" 1
112 1 5 PRO QB 1 45 LEU MD2 4.000 . 6.100 3.674 2.907 4.741 . 0 0 "[ . 1 . 2]" 1
113 1 5 PRO HA 1 51 VAL MG2 4.000 . 6.100 4.440 4.190 4.730 . 0 0 "[ . 1 . 2]" 1
114 1 5 PRO HA 1 51 VAL MG1 3.000 . 4.400 1.929 1.796 2.114 . 0 0 "[ . 1 . 2]" 1
115 1 5 PRO HA 1 52 SER H 4.000 . 5.000 4.366 3.962 4.693 . 0 0 "[ . 1 . 2]" 1
116 1 6 VAL H 1 6 VAL HB 4.000 . 5.000 3.656 3.602 3.741 . 0 0 "[ . 1 . 2]" 1
117 1 6 VAL H 1 6 VAL MG2 2.500 . 3.400 1.898 1.791 2.008 . 0 0 "[ . 1 . 2]" 1
118 1 6 VAL H 1 6 VAL MG1 4.000 . 6.100 2.664 2.348 2.961 . 0 0 "[ . 1 . 2]" 1
119 1 6 VAL HA 1 6 VAL HB 2.500 . 2.700 2.503 2.423 2.563 . 0 0 "[ . 1 . 2]" 1
120 1 6 VAL HA 1 6 VAL MG1 2.500 . 3.400 2.316 2.193 2.408 . 0 0 "[ . 1 . 2]" 1
121 1 6 VAL H 1 7 ASP H 4.000 . 5.000 4.518 4.471 4.563 . 0 0 "[ . 1 . 2]" 1
122 1 6 VAL HA 1 7 ASP H 2.300 . 2.500 2.505 2.443 2.576 0.076 1 0 "[ . 1 . 2]" 1
123 1 6 VAL HB 1 7 ASP H 2.300 . 2.500 2.398 2.223 2.509 0.009 4 0 "[ . 1 . 2]" 1
124 1 6 VAL MG1 1 7 ASP H 3.000 . 4.400 3.702 3.593 3.789 . 0 0 "[ . 1 . 2]" 1
125 1 6 VAL MG2 1 7 ASP H 3.000 . 4.400 3.407 3.009 3.660 . 0 0 "[ . 1 . 2]" 1
126 1 6 VAL HA 1 10 GLY H 4.000 . 5.000 5.032 4.984 5.088 0.088 17 0 "[ . 1 . 2]" 1
127 1 6 VAL HB 1 10 GLY H 4.000 . 5.000 3.307 3.015 3.549 . 0 0 "[ . 1 . 2]" 1
128 1 6 VAL HB 1 10 GLY HA3 4.000 . 5.000 3.846 3.339 4.336 . 0 0 "[ . 1 . 2]" 1
129 1 6 VAL HB 1 10 GLY HA2 4.000 . 5.000 2.377 1.858 2.823 . 0 0 "[ . 1 . 2]" 1
130 1 6 VAL MG1 1 10 GLY H 4.000 . 6.100 4.705 4.477 4.887 . 0 0 "[ . 1 . 2]" 1
131 1 6 VAL MG2 1 10 GLY H 4.000 . 6.100 3.790 2.757 4.454 . 0 0 "[ . 1 . 2]" 1
132 1 6 VAL MG2 1 10 GLY HA3 4.000 . 6.100 3.983 3.306 4.945 . 0 0 "[ . 1 . 2]" 1
133 1 6 VAL MG2 1 10 GLY HA2 4.000 . 6.100 2.469 1.790 3.469 . 0 0 "[ . 1 . 2]" 1
134 1 6 VAL HA 1 11 CYS H 4.000 . 5.000 4.516 4.062 4.943 . 0 0 "[ . 1 . 2]" 1
135 1 6 VAL MG1 1 11 CYS H 4.000 . 6.100 4.225 3.644 4.728 . 0 0 "[ . 1 . 2]" 1
136 1 6 VAL MG2 1 11 CYS H 4.000 . 6.100 4.508 3.777 5.060 . 0 0 "[ . 1 . 2]" 1
137 1 6 VAL HA 1 12 LYS HA 3.000 . 3.300 2.481 2.124 2.896 . 0 0 "[ . 1 . 2]" 1
138 1 6 VAL MG1 1 12 LYS HA 3.000 . 4.400 2.438 1.977 3.217 . 0 0 "[ . 1 . 2]" 1
139 1 6 VAL MG1 1 12 LYS H 4.000 . 6.100 3.439 2.680 4.584 . 0 0 "[ . 1 . 2]" 1
140 1 6 VAL MG1 1 12 LYS QG 4.000 . 7.100 2.694 2.200 3.262 . 0 0 "[ . 1 . 2]" 1
141 1 6 VAL MG1 1 12 LYS QD 4.000 . 7.100 4.046 3.462 4.769 . 0 0 "[ . 1 . 2]" 1
142 1 6 VAL HA 1 13 LEU H 4.000 . 6.000 3.266 2.973 3.821 . 0 0 "[ . 1 . 2]" 1
143 1 6 VAL MG2 1 50 LYS QB 4.000 . 7.100 2.720 2.001 3.580 . 0 0 "[ . 1 . 2]" 1
144 1 6 VAL MG2 1 50 LYS HG3 4.000 . 6.100 2.728 1.821 3.995 . 0 0 "[ . 1 . 2]" 1
145 1 6 VAL MG2 1 50 LYS HG2 4.000 . 6.100 2.290 1.779 4.015 . 0 0 "[ . 1 . 2]" 1
146 1 6 VAL MG2 1 50 LYS QD 4.000 . 7.100 3.187 1.768 4.023 . 0 0 "[ . 1 . 2]" 1
147 1 6 VAL H 1 51 VAL HA 3.000 . 3.300 2.837 2.617 3.053 . 0 0 "[ . 1 . 2]" 1
148 1 6 VAL H 1 51 VAL MG1 3.000 . 4.400 3.403 3.189 3.539 . 0 0 "[ . 1 . 2]" 1
149 1 6 VAL MG2 1 51 VAL HA 3.000 . 4.400 2.712 2.031 3.394 . 0 0 "[ . 1 . 2]" 1
150 1 6 VAL MG1 1 51 VAL HA 3.000 . 4.400 2.393 1.962 2.973 . 0 0 "[ . 1 . 2]" 1
151 1 6 VAL H 1 52 SER H 4.000 . 5.000 4.761 4.447 5.012 0.012 10 0 "[ . 1 . 2]" 1
152 1 6 VAL MG2 1 52 SER H 4.000 . 6.100 4.204 3.353 4.871 . 0 0 "[ . 1 . 2]" 1
153 1 6 VAL MG1 1 52 SER H 3.000 . 4.400 2.696 2.424 3.005 . 0 0 "[ . 1 . 2]" 1
154 1 6 VAL MG1 1 52 SER HA 3.000 . 4.400 3.387 2.880 3.663 . 0 0 "[ . 1 . 2]" 1
155 1 6 VAL MG1 1 52 SER QB 3.000 . 4.400 2.489 1.849 2.955 . 0 0 "[ . 1 . 2]" 1
156 1 7 ASP H 1 7 ASP HB3 3.000 . 3.300 2.797 2.529 3.142 . 0 0 "[ . 1 . 2]" 1
157 1 7 ASP H 1 7 ASP HB2 4.000 . 5.000 3.606 3.553 3.672 . 0 0 "[ . 1 . 2]" 1
158 1 7 ASP HA 1 7 ASP HB3 2.500 . 2.700 2.454 2.351 2.539 . 0 0 "[ . 1 . 2]" 1
159 1 7 ASP HA 1 7 ASP HB2 2.500 . 2.700 2.499 2.422 2.614 . 0 0 "[ . 1 . 2]" 1
160 1 7 ASP HB3 1 8 SER H 4.000 . 5.000 3.639 3.395 3.811 . 0 0 "[ . 1 . 2]" 1
161 1 7 ASP HB2 1 8 SER H 2.300 . 2.500 2.165 1.892 2.407 . 0 0 "[ . 1 . 2]" 1
162 1 7 ASP HA 1 8 SER H 3.000 . 3.300 2.670 2.519 2.814 . 0 0 "[ . 1 . 2]" 1
163 1 7 ASP H 1 9 LYS H 4.000 . 5.000 3.932 3.629 4.140 . 0 0 "[ . 1 . 2]" 1
164 1 7 ASP HA 1 9 LYS H 4.000 . 5.000 4.156 4.053 4.288 . 0 0 "[ . 1 . 2]" 1
165 1 7 ASP HB3 1 9 LYS H 4.000 . 5.000 4.188 4.069 4.318 . 0 0 "[ . 1 . 2]" 1
166 1 7 ASP HB2 1 9 LYS H 3.000 . 3.300 3.078 2.887 3.298 . 0 0 "[ . 1 . 2]" 1
167 1 7 ASP HA 1 10 GLY H 4.000 . 5.000 4.495 4.352 4.624 . 0 0 "[ . 1 . 2]" 1
168 1 7 ASP H 1 10 GLY H 4.000 . 5.000 2.907 2.721 3.082 . 0 0 "[ . 1 . 2]" 1
169 1 8 SER H 1 8 SER HA 3.000 . 3.300 2.832 2.764 2.881 . 0 0 "[ . 1 . 2]" 1
170 1 8 SER H 1 8 SER HB3 4.000 . 5.000 2.385 2.058 2.836 . 0 0 "[ . 1 . 2]" 1
171 1 8 SER H 1 8 SER HB2 4.000 . 5.000 3.495 3.427 3.542 . 0 0 "[ . 1 . 2]" 1
172 1 8 SER HA 1 8 SER HB3 2.500 . 2.700 2.493 2.324 2.657 . 0 0 "[ . 1 . 2]" 1
173 1 8 SER HA 1 8 SER HB2 2.500 . 2.700 2.469 2.323 2.662 . 0 0 "[ . 1 . 2]" 1
174 1 8 SER HA 1 9 LYS H 4.000 . 5.000 3.455 3.371 3.511 . 0 0 "[ . 1 . 2]" 1
175 1 8 SER H 1 9 LYS H 3.000 . 3.300 2.752 2.657 2.899 . 0 0 "[ . 1 . 2]" 1
176 1 8 SER HB3 1 9 LYS H 4.000 . 5.000 4.101 3.828 4.395 . 0 0 "[ . 1 . 2]" 1
177 1 8 SER HB2 1 9 LYS H 4.000 . 5.000 4.074 3.730 4.377 . 0 0 "[ . 1 . 2]" 1
178 1 8 SER H 1 10 GLY H 4.000 . 5.000 4.338 4.104 4.531 . 0 0 "[ . 1 . 2]" 1
179 1 8 SER HA 1 10 GLY H 4.000 . 5.000 4.353 4.071 4.653 . 0 0 "[ . 1 . 2]" 1
180 1 9 LYS H 1 9 LYS HA 3.000 . 3.300 2.957 2.923 2.997 . 0 0 "[ . 1 . 2]" 1
181 1 9 LYS H 1 9 LYS HB3 3.000 . 3.300 2.537 2.271 2.771 . 0 0 "[ . 1 . 2]" 1
182 1 9 LYS H 1 9 LYS HB2 3.000 . 3.300 2.524 2.203 2.883 . 0 0 "[ . 1 . 2]" 1
183 1 9 LYS HA 1 9 LYS HB2 3.000 . 3.300 2.545 2.422 2.667 . 0 0 "[ . 1 . 2]" 1
184 1 9 LYS HA 1 9 LYS HG3 4.000 . 5.000 2.522 2.159 3.523 . 0 0 "[ . 1 . 2]" 1
185 1 9 LYS HA 1 9 LYS HG2 4.000 . 5.000 3.341 2.202 3.809 . 0 0 "[ . 1 . 2]" 1
186 1 9 LYS HA 1 9 LYS QD 4.000 . 6.000 3.159 1.846 4.163 . 0 0 "[ . 1 . 2]" 1
187 1 9 LYS H 1 10 GLY H 3.000 . 3.300 2.313 2.015 2.479 . 0 0 "[ . 1 . 2]" 1
188 1 9 LYS HA 1 10 GLY H 4.000 . 5.000 3.518 3.426 3.579 . 0 0 "[ . 1 . 2]" 1
189 1 9 LYS HB3 1 10 GLY H 4.000 . 5.000 2.837 2.488 3.224 . 0 0 "[ . 1 . 2]" 1
190 1 9 LYS HB2 1 10 GLY H 4.000 . 5.000 3.890 3.477 4.190 . 0 0 "[ . 1 . 2]" 1
191 1 9 LYS H 1 11 CYS H 4.000 . 5.000 3.641 3.257 3.962 . 0 0 "[ . 1 . 2]" 1
192 1 10 GLY H 1 10 GLY HA3 3.000 . 3.300 2.986 2.962 2.995 . 0 0 "[ . 1 . 2]" 1
193 1 10 GLY H 1 10 GLY HA2 3.000 . 3.300 2.480 2.405 2.568 . 0 0 "[ . 1 . 2]" 1
194 1 10 GLY HA3 1 11 CYS H 4.000 . 5.000 3.349 3.185 3.470 . 0 0 "[ . 1 . 2]" 1
195 1 10 GLY HA2 1 11 CYS H 4.000 . 5.000 3.224 3.052 3.394 . 0 0 "[ . 1 . 2]" 1
196 1 10 GLY H 1 11 CYS H 2.300 . 2.500 2.087 1.896 2.248 . 0 0 "[ . 1 . 2]" 1
197 1 11 CYS H 1 11 CYS HB3 4.000 . 5.000 3.558 3.446 3.699 . 0 0 "[ . 1 . 2]" 1
198 1 11 CYS H 1 11 CYS HB2 3.000 . 3.300 2.355 2.112 2.556 . 0 0 "[ . 1 . 2]" 1
199 1 11 CYS HA 1 11 CYS HB3 3.000 . 3.300 2.511 2.398 2.681 . 0 0 "[ . 1 . 2]" 1
200 1 11 CYS HA 1 12 LYS H 2.300 . 2.500 2.275 2.233 2.475 . 0 0 "[ . 1 . 2]" 1
201 1 11 CYS HB3 1 12 LYS H 3.000 . 3.300 3.139 2.551 3.312 0.012 17 0 "[ . 1 . 2]" 1
202 1 11 CYS HB2 1 12 LYS H 4.000 . 5.000 4.083 3.506 4.316 . 0 0 "[ . 1 . 2]" 1
203 1 11 CYS HA 1 59 CYS H 4.000 . 5.000 4.829 4.176 5.035 0.035 10 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 3
_Distance_constraint_stats_list.Viol_count 0
_Distance_constraint_stats_list.Viol_total 0.000
_Distance_constraint_stats_list.Viol_max 0.000
_Distance_constraint_stats_list.Viol_rms 0.0000
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0000
_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 11 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 59 CYS 0.000 0.000 . 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 11 CYS CB 1 59 CYS SG 3.000 2.900 3.100 3.026 3.019 3.039 . 0 0 "[ . 1 . 2]" 2
2 1 11 CYS SG 1 59 CYS SG 2.000 . 2.100 2.020 2.019 2.021 . 0 0 "[ . 1 . 2]" 2
3 1 11 CYS SG 1 59 CYS CB 3.000 2.900 3.100 3.025 3.019 3.031 . 0 0 "[ . 1 . 2]" 2
stop_
save_
save_distance_constraint_statistics_3
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 3
_Distance_constraint_stats_list.Constraint_count 532
_Distance_constraint_stats_list.Viol_count 145
_Distance_constraint_stats_list.Viol_total 77.079
_Distance_constraint_stats_list.Viol_max 0.191
_Distance_constraint_stats_list.Viol_rms 0.0043
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0004
_Distance_constraint_stats_list.Viol_average_violations_only 0.0266
_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 12 LYS 0.026 0.026 5 0 "[ . 1 . 2]"
1 13 LEU 0.276 0.059 13 0 "[ . 1 . 2]"
1 14 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 CYS 0.032 0.015 8 0 "[ . 1 . 2]"
1 16 VAL 0.026 0.015 8 0 "[ . 1 . 2]"
1 17 ALA 0.013 0.010 3 0 "[ . 1 . 2]"
1 18 ASN 0.133 0.070 17 0 "[ . 1 . 2]"
1 19 ASN 0.360 0.083 16 0 "[ . 1 . 2]"
1 20 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 CYS 0.121 0.070 17 0 "[ . 1 . 2]"
1 22 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 23 ASN 0.042 0.027 17 0 "[ . 1 . 2]"
1 24 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 CYS 0.229 0.028 19 0 "[ . 1 . 2]"
1 26 LYS 0.271 0.028 19 0 "[ . 1 . 2]"
1 27 MET 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 LYS 0.429 0.163 2 0 "[ . 1 . 2]"
1 30 ALA 0.029 0.029 4 0 "[ . 1 . 2]"
1 31 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 32 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 33 GLY 0.323 0.080 20 0 "[ . 1 . 2]"
1 34 HIS 0.735 0.080 20 0 "[ . 1 . 2]"
1 35 CYS 0.064 0.052 2 0 "[ . 1 . 2]"
1 36 TYR 0.031 0.012 2 0 "[ . 1 . 2]"
1 37 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 38 MET 0.000 0.000 . 0 "[ . 1 . 2]"
1 39 SER 0.114 0.048 1 0 "[ . 1 . 2]"
1 40 CYS 0.437 0.059 13 0 "[ . 1 . 2]"
1 41 TYR 0.021 0.011 19 0 "[ . 1 . 2]"
1 42 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 43 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 44 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 45 LEU 0.373 0.063 15 0 "[ . 1 . 2]"
1 46 PRO 0.532 0.063 15 0 "[ . 1 . 2]"
1 47 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 48 ASN 0.032 0.020 16 0 "[ . 1 . 2]"
1 49 ALA 0.220 0.038 1 0 "[ . 1 . 2]"
1 50 LYS 0.022 0.022 16 0 "[ . 1 . 2]"
1 51 VAL 0.199 0.060 17 0 "[ . 1 . 2]"
1 52 SER 0.251 0.060 17 0 "[ . 1 . 2]"
1 53 ASP 0.074 0.048 12 0 "[ . 1 . 2]"
1 54 SER 0.090 0.036 11 0 "[ . 1 . 2]"
1 55 ALA 0.086 0.037 19 0 "[ . 1 . 2]"
1 56 THR 0.150 0.037 19 0 "[ . 1 . 2]"
1 57 ASN 0.039 0.020 14 0 "[ . 1 . 2]"
1 58 ILE 0.298 0.191 3 0 "[ . 1 . 2]"
1 59 CYS 0.075 0.042 8 0 "[ . 1 . 2]"
1 60 GLY 0.000 0.000 . 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 12 LYS H 1 12 LYS HB3 4.000 . 5.000 3.522 3.498 3.550 . 0 0 "[ . 1 . 2]" 3
2 1 12 LYS H 1 12 LYS HB2 2.500 . 2.700 2.391 2.203 2.604 . 0 0 "[ . 1 . 2]" 3
3 1 12 LYS H 1 12 LYS QG 4.000 . 6.000 2.159 1.873 2.778 . 0 0 "[ . 1 . 2]" 3
4 1 12 LYS HA 1 12 LYS HB3 2.500 . 2.700 2.516 2.383 2.661 . 0 0 "[ . 1 . 2]" 3
5 1 12 LYS HA 1 12 LYS QD 4.000 . 6.000 3.745 2.796 4.139 . 0 0 "[ . 1 . 2]" 3
6 1 12 LYS HA 1 13 LEU H 2.300 . 2.500 2.330 2.245 2.526 0.026 5 0 "[ . 1 . 2]" 3
7 1 12 LYS H 1 13 LEU H 4.000 . 5.000 4.682 4.655 4.704 . 0 0 "[ . 1 . 2]" 3
8 1 12 LYS HB2 1 13 LEU H 4.000 . 5.000 3.974 3.459 4.280 . 0 0 "[ . 1 . 2]" 3
9 1 12 LYS HB3 1 13 LEU H 3.000 . 3.300 2.950 2.468 3.255 . 0 0 "[ . 1 . 2]" 3
10 1 12 LYS QE 1 52 SER QB 4.000 . 6.000 3.508 1.887 4.532 . 0 0 "[ . 1 . 2]" 3
11 1 13 LEU H 1 13 LEU HG 4.000 . 5.000 4.355 4.038 4.522 . 0 0 "[ . 1 . 2]" 3
12 1 13 LEU H 1 13 LEU QD 4.000 . 7.600 3.624 3.440 3.761 . 0 0 "[ . 1 . 2]" 3
13 1 13 LEU HA 1 13 LEU HG 4.000 . 5.000 2.874 2.433 3.293 . 0 0 "[ . 1 . 2]" 3
14 1 13 LEU HA 1 13 LEU QD 4.000 . 6.100 2.065 1.828 2.344 . 0 0 "[ . 1 . 2]" 3
15 1 13 LEU HA 1 14 SER H 2.300 . 2.500 2.259 2.210 2.347 . 0 0 "[ . 1 . 2]" 3
16 1 13 LEU QB 1 14 SER H 4.000 . 6.000 3.931 3.584 4.057 . 0 0 "[ . 1 . 2]" 3
17 1 13 LEU H 1 14 SER H 4.000 . 5.000 4.359 4.092 4.611 . 0 0 "[ . 1 . 2]" 3
18 1 13 LEU QB 1 20 TYR QE 3.000 . 6.300 4.405 3.594 5.120 . 0 0 "[ . 1 . 2]" 3
19 1 13 LEU HG 1 20 TYR QE 3.000 . 5.300 3.192 2.343 4.248 . 0 0 "[ . 1 . 2]" 3
20 1 13 LEU QD 1 20 TYR QE 4.000 . 4.200 2.501 1.860 3.271 . 0 0 "[ . 1 . 2]" 3
21 1 13 LEU QD 1 28 LYS QE 4.000 . 7.100 5.097 3.898 6.416 . 0 0 "[ . 1 . 2]" 3
22 1 13 LEU H 1 39 SER HB3 4.000 . 5.000 4.570 3.827 4.962 . 0 0 "[ . 1 . 2]" 3
23 1 13 LEU HA 1 40 CYS H 4.000 . 5.000 4.934 4.755 5.059 0.059 13 0 "[ . 1 . 2]" 3
24 1 13 LEU H 1 40 CYS H 4.000 . 5.000 3.875 3.497 4.329 . 0 0 "[ . 1 . 2]" 3
25 1 13 LEU HB3 1 40 CYS H 4.000 . 5.000 3.403 3.064 3.774 . 0 0 "[ . 1 . 2]" 3
26 1 13 LEU QD 1 40 CYS H 4.000 . 7.600 4.287 3.960 4.774 . 0 0 "[ . 1 . 2]" 3
27 1 14 SER H 1 14 SER HB3 4.000 . 5.000 3.503 3.449 3.535 . 0 0 "[ . 1 . 2]" 3
28 1 14 SER H 1 14 SER HB2 3.000 . 3.300 2.472 2.122 2.956 . 0 0 "[ . 1 . 2]" 3
29 1 14 SER HA 1 14 SER HB3 3.000 . 3.300 2.487 2.336 2.677 . 0 0 "[ . 1 . 2]" 3
30 1 14 SER H 1 15 CYS H 4.000 . 5.000 4.628 4.378 4.705 . 0 0 "[ . 1 . 2]" 3
31 1 14 SER HB3 1 15 CYS H 4.000 . 5.000 3.261 2.674 3.965 . 0 0 "[ . 1 . 2]" 3
32 1 14 SER HB2 1 15 CYS H 4.000 . 5.000 4.102 3.817 4.461 . 0 0 "[ . 1 . 2]" 3
33 1 14 SER HA 1 15 CYS H 2.300 . 2.500 2.274 2.218 2.415 . 0 0 "[ . 1 . 2]" 3
34 1 14 SER HA 1 39 SER HA 3.000 . 3.300 2.377 1.854 3.130 . 0 0 "[ . 1 . 2]" 3
35 1 14 SER HA 1 40 CYS H 4.000 . 5.000 3.621 2.977 4.148 . 0 0 "[ . 1 . 2]" 3
36 1 15 CYS H 1 15 CYS HB3 3.000 . 3.300 3.008 2.625 3.306 0.006 5 0 "[ . 1 . 2]" 3
37 1 15 CYS H 1 15 CYS HB2 4.000 . 5.000 3.731 3.594 3.854 . 0 0 "[ . 1 . 2]" 3
38 1 15 CYS HA 1 15 CYS HB3 3.000 . 3.300 2.470 2.397 2.557 . 0 0 "[ . 1 . 2]" 3
39 1 15 CYS HA 1 15 CYS HB2 3.000 . 3.300 2.481 2.398 2.564 . 0 0 "[ . 1 . 2]" 3
40 1 15 CYS H 1 16 VAL H 4.000 . 5.000 4.467 4.361 4.618 . 0 0 "[ . 1 . 2]" 3
41 1 15 CYS HA 1 16 VAL H 2.500 . 2.700 2.315 2.220 2.695 . 0 0 "[ . 1 . 2]" 3
42 1 15 CYS HB3 1 16 VAL H 4.000 . 5.000 4.106 3.564 4.345 . 0 0 "[ . 1 . 2]" 3
43 1 15 CYS HB2 1 16 VAL H 3.000 . 3.300 3.006 2.077 3.315 0.015 8 0 "[ . 1 . 2]" 3
44 1 15 CYS HA 1 17 ALA H 4.000 . 5.000 3.854 3.612 4.397 . 0 0 "[ . 1 . 2]" 3
45 1 15 CYS HB2 1 17 ALA H 4.000 . 5.000 3.354 2.588 3.924 . 0 0 "[ . 1 . 2]" 3
46 1 15 CYS HA 1 20 TYR QD 3.000 . 5.300 3.038 2.115 4.049 . 0 0 "[ . 1 . 2]" 3
47 1 15 CYS HA 1 20 TYR QE 4.000 . 7.000 3.141 2.111 4.392 . 0 0 "[ . 1 . 2]" 3
48 1 15 CYS QB 1 20 TYR QD 3.000 . 6.500 2.937 1.953 4.141 . 0 0 "[ . 1 . 2]" 3
49 1 15 CYS QB 1 20 TYR QE 4.000 . 8.000 3.506 2.104 4.798 . 0 0 "[ . 1 . 2]" 3
50 1 15 CYS CB 1 35 CYS SG 3.000 2.900 3.100 3.027 3.019 3.038 . 0 0 "[ . 1 . 2]" 3
51 1 15 CYS SG 1 35 CYS SG 2.000 . 2.100 2.020 2.019 2.023 . 0 0 "[ . 1 . 2]" 3
52 1 15 CYS SG 1 35 CYS CB 3.000 2.900 3.100 3.027 3.017 3.041 . 0 0 "[ . 1 . 2]" 3
53 1 15 CYS H 1 39 SER HA 3.000 . 3.300 2.826 2.300 3.266 . 0 0 "[ . 1 . 2]" 3
54 1 15 CYS H 1 40 CYS H 4.000 . 5.000 3.720 3.144 4.669 . 0 0 "[ . 1 . 2]" 3
55 1 16 VAL H 1 16 VAL HB 4.000 . 5.000 2.922 2.610 3.484 . 0 0 "[ . 1 . 2]" 3
56 1 16 VAL H 1 16 VAL MG1 2.500 . 3.400 2.005 1.833 2.226 . 0 0 "[ . 1 . 2]" 3
57 1 16 VAL H 1 16 VAL MG2 4.000 . 6.100 3.835 3.736 3.899 . 0 0 "[ . 1 . 2]" 3
58 1 16 VAL HA 1 16 VAL MG2 2.500 . 3.400 2.302 2.056 2.504 . 0 0 "[ . 1 . 2]" 3
59 1 16 VAL HA 1 16 VAL HB 2.500 . 2.700 2.513 2.389 2.621 . 0 0 "[ . 1 . 2]" 3
60 1 16 VAL H 1 17 ALA H 2.300 . 2.500 1.944 1.821 2.141 . 0 0 "[ . 1 . 2]" 3
61 1 16 VAL HA 1 17 ALA H 4.000 . 5.000 3.423 3.156 3.554 . 0 0 "[ . 1 . 2]" 3
62 1 16 VAL HB 1 17 ALA H 4.000 . 5.000 4.087 3.752 4.389 . 0 0 "[ . 1 . 2]" 3
63 1 16 VAL MG1 1 17 ALA H 3.000 . 4.400 2.302 1.823 2.989 . 0 0 "[ . 1 . 2]" 3
64 1 16 VAL MG2 1 17 ALA H 4.000 . 6.000 3.906 3.231 4.240 . 0 0 "[ . 1 . 2]" 3
65 1 16 VAL H 1 20 TYR QD 4.000 . 7.000 3.188 1.862 4.364 . 0 0 "[ . 1 . 2]" 3
66 1 16 VAL H 1 20 TYR QE 4.000 . 7.000 4.499 3.561 5.468 . 0 0 "[ . 1 . 2]" 3
67 1 17 ALA H 1 17 ALA MB 2.500 . 3.400 2.514 2.168 2.701 . 0 0 "[ . 1 . 2]" 3
68 1 17 ALA H 1 18 ASN H 4.000 . 5.000 4.407 4.160 4.572 . 0 0 "[ . 1 . 2]" 3
69 1 17 ALA HA 1 18 ASN H 2.300 . 2.500 2.363 2.211 2.510 0.010 3 0 "[ . 1 . 2]" 3
70 1 17 ALA MB 1 18 ASN H 3.000 . 4.400 2.814 2.425 3.368 . 0 0 "[ . 1 . 2]" 3
71 1 17 ALA HA 1 19 ASN H 4.000 . 5.000 4.336 3.730 4.853 . 0 0 "[ . 1 . 2]" 3
72 1 17 ALA MB 1 19 ASN H 3.000 . 4.400 3.045 2.495 3.451 . 0 0 "[ . 1 . 2]" 3
73 1 17 ALA MB 1 20 TYR H 3.000 . 4.400 2.521 2.089 2.916 . 0 0 "[ . 1 . 2]" 3
74 1 17 ALA MB 1 20 TYR QD 4.000 . 8.100 4.152 3.751 4.469 . 0 0 "[ . 1 . 2]" 3
75 1 17 ALA MB 1 20 TYR QE 4.000 . 8.100 5.888 5.519 6.107 . 0 0 "[ . 1 . 2]" 3
76 1 17 ALA H 1 20 TYR HB3 4.000 . 5.000 3.198 2.366 3.634 . 0 0 "[ . 1 . 2]" 3
77 1 17 ALA MB 1 20 TYR HB3 4.000 . 6.100 2.930 2.663 3.424 . 0 0 "[ . 1 . 2]" 3
78 1 17 ALA MB 1 20 TYR HB2 4.000 . 6.100 2.859 2.483 3.198 . 0 0 "[ . 1 . 2]" 3
79 1 18 ASN H 1 18 ASN HA 3.000 . 3.300 2.897 2.787 2.959 . 0 0 "[ . 1 . 2]" 3
80 1 18 ASN H 1 18 ASN HB2 3.000 . 3.300 2.164 2.064 2.379 . 0 0 "[ . 1 . 2]" 3
81 1 18 ASN H 1 18 ASN HB3 4.000 . 5.000 3.477 3.433 3.534 . 0 0 "[ . 1 . 2]" 3
82 1 18 ASN HA 1 18 ASN HB3 3.000 . 3.300 2.624 2.510 2.684 . 0 0 "[ . 1 . 2]" 3
83 1 18 ASN HB3 1 18 ASN HD21 3.000 . 3.300 2.977 2.618 3.336 0.036 20 0 "[ . 1 . 2]" 3
84 1 18 ASN HB3 1 18 ASN HD22 4.000 . 5.000 3.815 3.657 3.982 . 0 0 "[ . 1 . 2]" 3
85 1 18 ASN HB2 1 18 ASN HD21 2.500 . 2.700 2.417 2.238 2.701 0.001 19 0 "[ . 1 . 2]" 3
86 1 18 ASN HB2 1 18 ASN HD22 4.000 . 5.000 3.579 3.508 3.693 . 0 0 "[ . 1 . 2]" 3
87 1 18 ASN H 1 19 ASN H 3.000 . 3.300 2.603 2.352 2.959 . 0 0 "[ . 1 . 2]" 3
88 1 18 ASN HA 1 19 ASN H 4.000 . 5.000 3.563 3.500 3.592 . 0 0 "[ . 1 . 2]" 3
89 1 18 ASN HB3 1 19 ASN H 4.000 . 5.000 3.357 2.918 3.691 . 0 0 "[ . 1 . 2]" 3
90 1 18 ASN H 1 20 TYR H 4.000 . 5.000 4.176 3.784 4.445 . 0 0 "[ . 1 . 2]" 3
91 1 18 ASN HA 1 21 CYS H 4.000 . 5.000 3.589 3.330 3.866 . 0 0 "[ . 1 . 2]" 3
92 1 18 ASN HA 1 21 CYS HB3 4.000 . 5.000 4.649 4.240 5.070 0.070 17 0 "[ . 1 . 2]" 3
93 1 18 ASN HA 1 21 CYS HB2 4.000 . 5.000 3.067 2.743 3.380 . 0 0 "[ . 1 . 2]" 3
94 1 18 ASN HB3 1 34 HIS HA 4.000 . 5.000 3.627 2.998 4.121 . 0 0 "[ . 1 . 2]" 3
95 1 18 ASN HA 1 34 HIS HA 4.000 . 5.000 2.781 2.302 3.140 . 0 0 "[ . 1 . 2]" 3
96 1 18 ASN HA 1 35 CYS H 2.500 . 2.700 2.312 1.871 2.712 0.012 14 0 "[ . 1 . 2]" 3
97 1 18 ASN H 1 35 CYS H 5.000 2.800 6.000 4.640 3.980 5.288 . 0 0 "[ . 1 . 2]" 3
98 1 18 ASN HB3 1 35 CYS H 4.000 . 5.000 4.018 3.148 4.569 . 0 0 "[ . 1 . 2]" 3
99 1 18 ASN HA 1 35 CYS HB3 4.000 . 5.000 3.152 2.173 3.796 . 0 0 "[ . 1 . 2]" 3
100 1 18 ASN HA 1 35 CYS HB2 4.000 . 5.000 3.146 2.547 3.463 . 0 0 "[ . 1 . 2]" 3
101 1 19 ASN H 1 19 ASN HA 3.000 . 3.300 2.826 2.761 2.911 . 0 0 "[ . 1 . 2]" 3
102 1 19 ASN H 1 19 ASN HB3 3.000 . 3.300 2.466 2.152 2.689 . 0 0 "[ . 1 . 2]" 3
103 1 19 ASN H 1 19 ASN HB2 4.000 . 5.000 3.527 3.485 3.545 . 0 0 "[ . 1 . 2]" 3
104 1 19 ASN HA 1 19 ASN HB3 2.500 . 2.700 2.455 2.378 2.599 . 0 0 "[ . 1 . 2]" 3
105 1 19 ASN HA 1 19 ASN HB2 2.500 . 2.700 2.502 2.374 2.586 . 0 0 "[ . 1 . 2]" 3
106 1 19 ASN HB3 1 19 ASN HD21 3.000 . 3.300 2.896 2.233 3.361 0.061 13 0 "[ . 1 . 2]" 3
107 1 19 ASN HB3 1 19 ASN HD22 4.000 . 5.000 3.785 3.500 3.994 . 0 0 "[ . 1 . 2]" 3
108 1 19 ASN HB2 1 19 ASN HD21 3.000 . 3.300 2.587 2.233 3.383 0.083 16 0 "[ . 1 . 2]" 3
109 1 19 ASN HB2 1 19 ASN HD22 4.000 . 5.000 3.656 3.503 4.006 . 0 0 "[ . 1 . 2]" 3
110 1 19 ASN HB3 1 20 TYR H 4.000 . 5.000 3.883 3.688 4.099 . 0 0 "[ . 1 . 2]" 3
111 1 19 ASN HB2 1 20 TYR H 4.000 . 5.000 3.623 3.325 4.038 . 0 0 "[ . 1 . 2]" 3
112 1 19 ASN H 1 20 TYR H 3.000 . 3.300 2.798 2.526 2.940 . 0 0 "[ . 1 . 2]" 3
113 1 19 ASN HA 1 20 TYR H 4.000 . 5.000 3.562 3.514 3.591 . 0 0 "[ . 1 . 2]" 3
114 1 19 ASN H 1 21 CYS H 4.000 . 5.000 4.544 4.273 4.938 . 0 0 "[ . 1 . 2]" 3
115 1 19 ASN HA 1 22 ASP H 4.000 . 5.000 3.435 3.134 3.723 . 0 0 "[ . 1 . 2]" 3
116 1 19 ASN HA 1 22 ASP HB3 3.000 . 3.300 2.475 2.197 2.830 . 0 0 "[ . 1 . 2]" 3
117 1 19 ASN HA 1 22 ASP HB2 3.000 . 3.300 2.791 2.214 3.218 . 0 0 "[ . 1 . 2]" 3
118 1 19 ASN HA 1 23 ASN H 4.000 . 5.000 4.063 3.676 4.329 . 0 0 "[ . 1 . 2]" 3
119 1 20 TYR H 1 20 TYR HB3 2.500 . 2.700 2.322 2.180 2.516 . 0 0 "[ . 1 . 2]" 3
120 1 20 TYR H 1 20 TYR HB2 3.000 . 3.300 2.569 2.360 2.723 . 0 0 "[ . 1 . 2]" 3
121 1 20 TYR HA 1 20 TYR HB2 3.000 . 3.300 2.408 2.351 2.492 . 0 0 "[ . 1 . 2]" 3
122 1 20 TYR HB2 1 20 TYR QD 3.000 . 5.500 2.650 2.376 2.786 . 0 0 "[ . 1 . 2]" 3
123 1 20 TYR HB3 1 20 TYR QD 3.000 . 5.300 2.364 2.301 2.565 . 0 0 "[ . 1 . 2]" 3
124 1 20 TYR HA 1 20 TYR QD 3.000 . 5.300 2.352 1.933 3.048 . 0 0 "[ . 1 . 2]" 3
125 1 20 TYR HA 1 20 TYR QE 4.000 . 7.000 4.517 4.277 4.779 . 0 0 "[ . 1 . 2]" 3
126 1 20 TYR QD 1 21 CYS HB3 4.000 . 7.000 5.319 4.282 6.060 . 0 0 "[ . 1 . 2]" 3
127 1 20 TYR QD 1 21 CYS HB2 4.000 . 7.000 4.569 3.536 5.449 . 0 0 "[ . 1 . 2]" 3
128 1 20 TYR HB3 1 21 CYS H 4.000 . 5.000 2.373 2.155 2.663 . 0 0 "[ . 1 . 2]" 3
129 1 20 TYR HB2 1 21 CYS H 4.000 . 5.000 3.802 3.648 3.997 . 0 0 "[ . 1 . 2]" 3
130 1 20 TYR H 1 21 CYS H 3.000 . 3.300 2.874 2.727 3.092 . 0 0 "[ . 1 . 2]" 3
131 1 20 TYR HA 1 21 CYS H 4.000 . 5.000 3.582 3.556 3.596 . 0 0 "[ . 1 . 2]" 3
132 1 20 TYR H 1 22 ASP H 4.000 . 5.000 4.105 3.672 4.420 . 0 0 "[ . 1 . 2]" 3
133 1 20 TYR HA 1 23 ASN H 4.000 . 5.000 4.043 3.784 4.495 . 0 0 "[ . 1 . 2]" 3
134 1 20 TYR HA 1 24 GLN H 4.000 . 5.000 4.314 3.957 4.627 . 0 0 "[ . 1 . 2]" 3
135 1 21 CYS H 1 21 CYS HB3 4.000 . 5.000 3.474 3.450 3.509 . 0 0 "[ . 1 . 2]" 3
136 1 21 CYS H 1 21 CYS HB2 4.000 . 5.000 2.145 2.090 2.276 . 0 0 "[ . 1 . 2]" 3
137 1 21 CYS HA 1 21 CYS HB3 2.500 . 2.700 2.626 2.535 2.669 . 0 0 "[ . 1 . 2]" 3
138 1 21 CYS H 1 22 ASP H 3.000 . 3.300 2.626 2.493 2.862 . 0 0 "[ . 1 . 2]" 3
139 1 21 CYS HA 1 22 ASP H 4.000 . 5.000 3.564 3.522 3.593 . 0 0 "[ . 1 . 2]" 3
140 1 21 CYS HB3 1 22 ASP H 4.000 . 5.000 3.379 3.187 3.596 . 0 0 "[ . 1 . 2]" 3
141 1 21 CYS HB2 1 22 ASP H 4.000 . 5.000 2.668 2.501 2.922 . 0 0 "[ . 1 . 2]" 3
142 1 21 CYS HA 1 24 GLN H 4.000 . 5.000 3.479 3.217 3.879 . 0 0 "[ . 1 . 2]" 3
143 1 21 CYS HA 1 24 GLN QB 4.000 . 6.000 2.316 1.942 2.756 . 0 0 "[ . 1 . 2]" 3
144 1 21 CYS HA 1 25 CYS H 4.000 . 5.000 3.234 2.872 3.634 . 0 0 "[ . 1 . 2]" 3
145 1 21 CYS HB3 1 34 HIS H 4.000 . 5.000 2.767 2.337 3.092 . 0 0 "[ . 1 . 2]" 3
146 1 21 CYS HB2 1 34 HIS H 4.000 . 5.000 3.797 3.101 4.349 . 0 0 "[ . 1 . 2]" 3
147 1 21 CYS HB3 1 34 HIS HA 4.000 . 5.000 3.142 2.682 3.576 . 0 0 "[ . 1 . 2]" 3
148 1 21 CYS HB2 1 34 HIS HA 4.000 . 5.000 2.556 1.949 3.173 . 0 0 "[ . 1 . 2]" 3
149 1 21 CYS HB3 1 35 CYS H 4.000 . 5.000 4.479 3.998 4.919 . 0 0 "[ . 1 . 2]" 3
150 1 21 CYS HA 1 40 CYS HB2 4.000 . 5.000 4.766 4.533 5.051 0.051 2 0 "[ . 1 . 2]" 3
151 1 21 CYS CB 1 40 CYS SG 3.000 2.900 3.100 3.025 3.015 3.033 . 0 0 "[ . 1 . 2]" 3
152 1 21 CYS SG 1 40 CYS SG 2.000 . 2.100 2.020 2.019 2.021 . 0 0 "[ . 1 . 2]" 3
153 1 21 CYS SG 1 40 CYS CB 3.000 2.900 3.100 3.024 3.007 3.033 . 0 0 "[ . 1 . 2]" 3
154 1 22 ASP H 1 22 ASP HA 3.000 . 3.300 2.798 2.753 2.847 . 0 0 "[ . 1 . 2]" 3
155 1 22 ASP H 1 22 ASP HB3 3.000 . 3.300 2.611 2.393 2.905 . 0 0 "[ . 1 . 2]" 3
156 1 22 ASP H 1 22 ASP HB2 3.000 . 3.300 2.306 2.063 2.481 . 0 0 "[ . 1 . 2]" 3
157 1 22 ASP HA 1 22 ASP HB2 3.000 . 3.300 2.520 2.439 2.664 . 0 0 "[ . 1 . 2]" 3
158 1 22 ASP H 1 23 ASN H 3.000 . 3.300 2.955 2.816 3.202 . 0 0 "[ . 1 . 2]" 3
159 1 22 ASP HA 1 23 ASN H 4.000 . 5.000 3.579 3.539 3.595 . 0 0 "[ . 1 . 2]" 3
160 1 22 ASP HB3 1 23 ASN H 2.500 . 2.700 2.329 1.967 2.691 . 0 0 "[ . 1 . 2]" 3
161 1 22 ASP HB2 1 23 ASN H 4.000 . 5.000 3.665 3.438 3.962 . 0 0 "[ . 1 . 2]" 3
162 1 22 ASP H 1 34 HIS HA 4.000 . 5.000 3.667 3.215 4.506 . 0 0 "[ . 1 . 2]" 3
163 1 23 ASN H 1 23 ASN HA 3.000 . 3.300 2.893 2.834 2.939 . 0 0 "[ . 1 . 2]" 3
164 1 23 ASN H 1 23 ASN HB3 3.000 . 3.300 2.541 2.186 2.811 . 0 0 "[ . 1 . 2]" 3
165 1 23 ASN H 1 23 ASN HB2 3.000 . 3.300 2.375 2.096 2.714 . 0 0 "[ . 1 . 2]" 3
166 1 23 ASN HA 1 23 ASN HB3 3.000 . 3.300 3.022 2.994 3.039 . 0 0 "[ . 1 . 2]" 3
167 1 23 ASN HA 1 23 ASN HB2 3.000 . 3.300 2.540 2.368 2.668 . 0 0 "[ . 1 . 2]" 3
168 1 23 ASN H 1 24 GLN H 3.000 . 3.300 2.718 2.549 2.846 . 0 0 "[ . 1 . 2]" 3
169 1 23 ASN HA 1 24 GLN H 4.000 . 5.000 3.586 3.556 3.607 . 0 0 "[ . 1 . 2]" 3
170 1 23 ASN HB3 1 24 GLN H 3.000 . 3.300 2.297 1.987 2.634 . 0 0 "[ . 1 . 2]" 3
171 1 23 ASN HB2 1 24 GLN H 4.000 . 5.000 3.608 3.303 3.978 . 0 0 "[ . 1 . 2]" 3
172 1 23 ASN HA 1 26 LYS H 4.000 . 5.000 3.763 3.401 3.993 . 0 0 "[ . 1 . 2]" 3
173 1 23 ASN HA 1 26 LYS HB3 3.000 . 3.300 2.784 2.292 3.196 . 0 0 "[ . 1 . 2]" 3
174 1 23 ASN HA 1 26 LYS HB2 3.000 . 3.300 3.208 2.703 3.327 0.027 17 0 "[ . 1 . 2]" 3
175 1 23 ASN HA 1 27 MET H 4.000 . 5.000 4.131 3.784 4.487 . 0 0 "[ . 1 . 2]" 3
176 1 24 GLN H 1 24 GLN HA 3.000 . 3.300 2.815 2.761 2.883 . 0 0 "[ . 1 . 2]" 3
177 1 24 GLN H 1 24 GLN HB3 3.000 . 3.300 2.597 2.304 2.832 . 0 0 "[ . 1 . 2]" 3
178 1 24 GLN H 1 24 GLN HB2 3.000 . 3.300 2.311 2.112 2.578 . 0 0 "[ . 1 . 2]" 3
179 1 24 GLN H 1 24 GLN HG3 4.000 . 5.000 4.442 4.311 4.524 . 0 0 "[ . 1 . 2]" 3
180 1 24 GLN H 1 24 GLN HG2 4.000 . 5.000 4.535 4.445 4.588 . 0 0 "[ . 1 . 2]" 3
181 1 24 GLN HA 1 24 GLN HB2 3.000 . 3.300 2.524 2.414 2.634 . 0 0 "[ . 1 . 2]" 3
182 1 24 GLN HA 1 24 GLN HG3 4.000 . 5.000 2.885 2.456 3.257 . 0 0 "[ . 1 . 2]" 3
183 1 24 GLN HA 1 24 GLN HG2 4.000 . 5.000 3.683 3.591 3.843 . 0 0 "[ . 1 . 2]" 3
184 1 24 GLN HE21 1 24 GLN QG 3.000 . 3.300 2.373 2.211 2.819 . 0 0 "[ . 1 . 2]" 3
185 1 24 GLN H 1 25 CYS H 3.000 . 3.300 3.019 2.819 3.182 . 0 0 "[ . 1 . 2]" 3
186 1 24 GLN HA 1 25 CYS H 4.000 . 5.000 3.590 3.575 3.600 . 0 0 "[ . 1 . 2]" 3
187 1 24 GLN QB 1 25 CYS H 3.000 . 4.300 2.079 1.893 2.274 . 0 0 "[ . 1 . 2]" 3
188 1 24 GLN HA 1 27 MET H 4.000 . 5.000 3.668 3.379 3.899 . 0 0 "[ . 1 . 2]" 3
189 1 24 GLN HA 1 27 MET HB3 4.000 . 5.000 4.307 3.917 4.669 . 0 0 "[ . 1 . 2]" 3
190 1 24 GLN HA 1 27 MET HB2 4.000 . 5.000 2.839 2.430 3.132 . 0 0 "[ . 1 . 2]" 3
191 1 24 GLN HA 1 27 MET QG 4.000 . 6.000 3.510 1.952 4.447 . 0 0 "[ . 1 . 2]" 3
192 1 24 GLN HA 1 27 MET ME 3.000 . 4.400 2.758 1.824 3.689 . 0 0 "[ . 1 . 2]" 3
193 1 24 GLN HE21 1 27 MET ME 4.000 . 6.100 3.413 2.129 4.329 . 0 0 "[ . 1 . 2]" 3
194 1 24 GLN HE22 1 27 MET ME 3.000 . 4.400 2.921 2.175 3.428 . 0 0 "[ . 1 . 2]" 3
195 1 25 CYS H 1 25 CYS HA 3.000 . 3.300 2.798 2.762 2.841 . 0 0 "[ . 1 . 2]" 3
196 1 25 CYS H 1 25 CYS HB3 4.000 . 5.000 3.534 3.506 3.557 . 0 0 "[ . 1 . 2]" 3
197 1 25 CYS H 1 25 CYS HB2 3.000 . 3.300 2.435 2.259 2.552 . 0 0 "[ . 1 . 2]" 3
198 1 25 CYS HA 1 25 CYS HB3 3.000 . 3.300 2.518 2.455 2.591 . 0 0 "[ . 1 . 2]" 3
199 1 25 CYS HB3 1 26 LYS H 3.000 . 3.300 3.302 3.214 3.328 0.028 19 0 "[ . 1 . 2]" 3
200 1 25 CYS HB2 1 26 LYS H 3.000 . 3.300 2.265 2.112 2.491 . 0 0 "[ . 1 . 2]" 3
201 1 25 CYS HA 1 26 LYS H 4.000 . 5.000 3.586 3.569 3.596 . 0 0 "[ . 1 . 2]" 3
202 1 25 CYS H 1 26 LYS H 3.000 . 3.300 2.971 2.778 3.070 . 0 0 "[ . 1 . 2]" 3
203 1 25 CYS H 1 27 MET H 4.000 . 5.000 4.439 4.093 4.816 . 0 0 "[ . 1 . 2]" 3
204 1 25 CYS HA 1 27 MET H 4.000 . 5.000 4.568 4.200 4.907 . 0 0 "[ . 1 . 2]" 3
205 1 25 CYS HA 1 28 LYS H 4.000 . 5.000 3.350 3.243 3.480 . 0 0 "[ . 1 . 2]" 3
206 1 25 CYS HA 1 28 LYS HB3 4.000 . 5.000 4.123 3.600 4.657 . 0 0 "[ . 1 . 2]" 3
207 1 25 CYS HA 1 28 LYS HB2 3.000 . 3.300 2.557 2.223 2.954 . 0 0 "[ . 1 . 2]" 3
208 1 25 CYS HA 1 30 ALA MB 4.000 . 6.100 2.756 2.574 2.973 . 0 0 "[ . 1 . 2]" 3
209 1 25 CYS HB3 1 30 ALA H 4.000 . 5.000 4.271 4.005 4.553 . 0 0 "[ . 1 . 2]" 3
210 1 25 CYS HB3 1 30 ALA MB 2.500 . 3.400 1.900 1.782 2.168 . 0 0 "[ . 1 . 2]" 3
211 1 25 CYS HB2 1 30 ALA MB 3.000 . 4.400 3.182 2.976 3.493 . 0 0 "[ . 1 . 2]" 3
212 1 25 CYS HB3 1 31 SER H 4.000 . 5.000 4.501 3.842 4.971 . 0 0 "[ . 1 . 2]" 3
213 1 25 CYS HB3 1 32 GLY H 4.000 . 5.000 4.643 4.117 4.974 . 0 0 "[ . 1 . 2]" 3
214 1 25 CYS CB 1 42 CYS SG 3.000 2.900 3.100 3.027 3.017 3.036 . 0 0 "[ . 1 . 2]" 3
215 1 25 CYS SG 1 42 CYS SG 2.000 . 2.100 2.020 2.018 2.021 . 0 0 "[ . 1 . 2]" 3
216 1 25 CYS SG 1 42 CYS CB 3.000 2.900 3.100 3.025 3.015 3.034 . 0 0 "[ . 1 . 2]" 3
217 1 26 LYS H 1 26 LYS HA 3.000 . 3.300 2.786 2.755 2.838 . 0 0 "[ . 1 . 2]" 3
218 1 26 LYS H 1 26 LYS HB3 3.000 . 3.300 2.661 2.354 2.864 . 0 0 "[ . 1 . 2]" 3
219 1 26 LYS H 1 26 LYS HB2 2.500 . 2.700 2.261 2.072 2.525 . 0 0 "[ . 1 . 2]" 3
220 1 26 LYS HA 1 26 LYS HB3 3.000 . 3.300 3.029 2.996 3.039 . 0 0 "[ . 1 . 2]" 3
221 1 26 LYS HA 1 26 LYS HB2 3.000 . 3.300 2.539 2.408 2.671 . 0 0 "[ . 1 . 2]" 3
222 1 26 LYS HA 1 26 LYS HG3 4.000 . 5.000 2.523 2.212 2.986 . 0 0 "[ . 1 . 2]" 3
223 1 26 LYS HA 1 26 LYS HG2 4.000 . 5.000 3.296 2.596 3.692 . 0 0 "[ . 1 . 2]" 3
224 1 26 LYS H 1 27 MET H 3.000 . 3.300 2.979 2.762 3.163 . 0 0 "[ . 1 . 2]" 3
225 1 26 LYS HB3 1 27 MET H 3.000 . 3.300 2.282 1.989 2.541 . 0 0 "[ . 1 . 2]" 3
226 1 26 LYS HB2 1 27 MET H 4.000 . 5.000 3.615 3.362 3.848 . 0 0 "[ . 1 . 2]" 3
227 1 26 LYS H 1 28 LYS H 4.000 . 5.000 4.087 3.889 4.333 . 0 0 "[ . 1 . 2]" 3
228 1 26 LYS HA 1 29 LYS H 4.000 . 5.000 4.055 3.626 4.577 . 0 0 "[ . 1 . 2]" 3
229 1 26 LYS HA 1 30 ALA H 3.000 . 3.300 2.796 2.372 3.283 . 0 0 "[ . 1 . 2]" 3
230 1 26 LYS HA 1 30 ALA MB 4.000 . 6.100 3.393 3.077 3.714 . 0 0 "[ . 1 . 2]" 3
231 1 27 MET H 1 27 MET HA 3.000 . 3.300 2.827 2.781 2.877 . 0 0 "[ . 1 . 2]" 3
232 1 27 MET H 1 27 MET HB3 4.000 . 5.000 3.501 3.447 3.532 . 0 0 "[ . 1 . 2]" 3
233 1 27 MET H 1 27 MET HB2 3.000 . 3.300 2.260 2.090 2.550 . 0 0 "[ . 1 . 2]" 3
234 1 27 MET H 1 27 MET HG3 4.000 . 5.000 2.590 2.046 2.973 . 0 0 "[ . 1 . 2]" 3
235 1 27 MET H 1 27 MET HG2 4.000 . 5.000 3.286 1.912 4.081 . 0 0 "[ . 1 . 2]" 3
236 1 27 MET HA 1 27 MET HB3 3.000 . 3.300 2.592 2.448 2.681 . 0 0 "[ . 1 . 2]" 3
237 1 27 MET HA 1 27 MET HG3 4.000 . 5.000 2.957 2.093 3.757 . 0 0 "[ . 1 . 2]" 3
238 1 27 MET HA 1 27 MET HG2 4.000 . 5.000 2.483 2.046 3.064 . 0 0 "[ . 1 . 2]" 3
239 1 27 MET HB2 1 28 LYS H 4.000 . 5.000 2.821 2.499 3.079 . 0 0 "[ . 1 . 2]" 3
240 1 27 MET HA 1 28 LYS H 4.000 . 5.000 3.525 3.470 3.566 . 0 0 "[ . 1 . 2]" 3
241 1 27 MET H 1 28 LYS H 3.000 . 3.300 2.736 2.590 2.867 . 0 0 "[ . 1 . 2]" 3
242 1 27 MET H 1 29 LYS H 4.000 . 5.000 4.400 4.074 4.844 . 0 0 "[ . 1 . 2]" 3
243 1 28 LYS H 1 28 LYS HB3 4.000 . 5.000 3.538 3.446 3.588 . 0 0 "[ . 1 . 2]" 3
244 1 28 LYS H 1 28 LYS HB2 2.500 . 2.700 2.272 2.114 2.484 . 0 0 "[ . 1 . 2]" 3
245 1 28 LYS HA 1 28 LYS HB3 2.500 . 2.700 2.545 2.424 2.677 . 0 0 "[ . 1 . 2]" 3
246 1 28 LYS HA 1 28 LYS QG 3.000 . 4.300 2.421 2.133 2.864 . 0 0 "[ . 1 . 2]" 3
247 1 28 LYS HA 1 29 LYS H 4.000 . 5.000 3.037 2.846 3.193 . 0 0 "[ . 1 . 2]" 3
248 1 28 LYS H 1 29 LYS H 3.000 . 3.300 2.881 2.605 3.255 . 0 0 "[ . 1 . 2]" 3
249 1 28 LYS H 1 30 ALA H 4.000 . 5.000 3.521 3.141 3.929 . 0 0 "[ . 1 . 2]" 3
250 1 29 LYS H 1 29 LYS HA 2.300 . 2.500 2.363 2.346 2.373 . 0 0 "[ . 1 . 2]" 3
251 1 29 LYS H 1 29 LYS HB3 4.000 . 5.000 3.672 3.381 3.807 . 0 0 "[ . 1 . 2]" 3
252 1 29 LYS H 1 29 LYS HB2 3.000 . 3.300 3.002 2.777 3.125 . 0 0 "[ . 1 . 2]" 3
253 1 29 LYS H 1 29 LYS HG3 4.000 . 5.000 4.437 4.150 5.048 0.048 3 0 "[ . 1 . 2]" 3
254 1 29 LYS H 1 29 LYS HG2 4.000 . 5.000 4.769 4.059 5.163 0.163 2 0 "[ . 1 . 2]" 3
255 1 29 LYS HA 1 29 LYS HB2 3.000 . 3.300 2.594 2.425 2.667 . 0 0 "[ . 1 . 2]" 3
256 1 29 LYS HA 1 29 LYS HG3 4.000 . 5.000 2.531 2.079 3.516 . 0 0 "[ . 1 . 2]" 3
257 1 29 LYS HA 1 29 LYS HG2 4.000 . 5.000 2.887 2.033 3.556 . 0 0 "[ . 1 . 2]" 3
258 1 29 LYS HB3 1 30 ALA H 4.000 . 5.000 4.081 3.591 4.313 . 0 0 "[ . 1 . 2]" 3
259 1 29 LYS HA 1 30 ALA H 3.000 . 3.300 2.949 2.708 3.292 . 0 0 "[ . 1 . 2]" 3
260 1 29 LYS H 1 30 ALA H 3.000 . 3.300 2.787 2.616 2.991 . 0 0 "[ . 1 . 2]" 3
261 1 30 ALA H 1 30 ALA MB 2.500 . 3.700 2.191 1.992 2.355 . 0 0 "[ . 1 . 2]" 3
262 1 30 ALA H 1 31 SER H 4.000 . 5.000 4.560 4.482 4.633 . 0 0 "[ . 1 . 2]" 3
263 1 30 ALA HA 1 31 SER H 2.500 . 2.700 2.502 2.369 2.651 . 0 0 "[ . 1 . 2]" 3
264 1 30 ALA MB 1 31 SER H 2.500 . 3.400 2.494 2.252 2.804 . 0 0 "[ . 1 . 2]" 3
265 1 30 ALA HA 1 32 GLY H 4.000 . 5.000 4.345 4.010 4.668 . 0 0 "[ . 1 . 2]" 3
266 1 30 ALA MB 1 32 GLY H 3.000 . 4.400 3.269 2.716 3.522 . 0 0 "[ . 1 . 2]" 3
267 1 30 ALA MB 1 42 CYS HA 4.000 . 6.100 3.319 3.144 3.580 . 0 0 "[ . 1 . 2]" 3
268 1 30 ALA MB 1 42 CYS HB3 2.500 . 3.400 1.834 1.752 1.948 . 0 0 "[ . 1 . 2]" 3
269 1 30 ALA MB 1 42 CYS HB2 2.500 . 3.400 2.800 2.737 2.882 . 0 0 "[ . 1 . 2]" 3
270 1 30 ALA MB 1 43 GLU H 4.000 . 6.100 2.917 2.453 3.225 . 0 0 "[ . 1 . 2]" 3
271 1 30 ALA MB 1 44 GLY H 4.000 . 6.100 4.034 3.572 4.485 . 0 0 "[ . 1 . 2]" 3
272 1 30 ALA H 1 45 LEU HA 4.000 . 5.000 4.635 4.145 5.029 0.029 4 0 "[ . 1 . 2]" 3
273 1 30 ALA HA 1 45 LEU HA 4.000 . 5.000 3.379 2.891 3.942 . 0 0 "[ . 1 . 2]" 3
274 1 30 ALA H 1 45 LEU QD 4.000 . 7.600 3.882 3.189 4.739 . 0 0 "[ . 1 . 2]" 3
275 1 30 ALA MB 1 45 LEU MD1 4.000 . 7.200 3.579 3.219 3.875 . 0 0 "[ . 1 . 2]" 3
276 1 30 ALA MB 1 45 LEU MD2 4.000 . 7.200 2.292 1.818 3.221 . 0 0 "[ . 1 . 2]" 3
277 1 30 ALA HA 1 46 PRO QD 4.000 . 6.000 4.765 4.304 5.298 . 0 0 "[ . 1 . 2]" 3
278 1 31 SER H 1 31 SER HA 3.000 . 3.300 3.000 2.991 3.003 . 0 0 "[ . 1 . 2]" 3
279 1 31 SER H 1 32 GLY H 2.500 . 2.700 1.984 1.851 2.116 . 0 0 "[ . 1 . 2]" 3
280 1 31 SER HA 1 32 GLY H 4.000 . 5.000 3.540 3.446 3.579 . 0 0 "[ . 1 . 2]" 3
281 1 31 SER QB 1 32 GLY H 3.000 . 4.300 2.933 2.471 3.510 . 0 0 "[ . 1 . 2]" 3
282 1 31 SER H 1 44 GLY HA3 4.000 . 5.000 2.814 2.140 3.252 . 0 0 "[ . 1 . 2]" 3
283 1 32 GLY H 1 32 GLY HA3 3.000 . 3.300 2.485 2.423 2.615 . 0 0 "[ . 1 . 2]" 3
284 1 32 GLY H 1 32 GLY HA2 3.000 . 3.300 2.987 2.973 2.996 . 0 0 "[ . 1 . 2]" 3
285 1 32 GLY HA3 1 33 GLY H 4.000 . 5.000 3.536 3.516 3.561 . 0 0 "[ . 1 . 2]" 3
286 1 32 GLY HA2 1 33 GLY H 4.000 . 5.000 2.360 2.319 2.418 . 0 0 "[ . 1 . 2]" 3
287 1 32 GLY H 1 42 CYS HA 4.000 . 5.000 4.260 3.985 4.441 . 0 0 "[ . 1 . 2]" 3
288 1 32 GLY H 1 42 CYS HB3 4.000 . 5.000 4.609 4.050 4.941 . 0 0 "[ . 1 . 2]" 3
289 1 32 GLY H 1 43 GLU H 3.000 . 3.300 2.286 1.993 2.495 . 0 0 "[ . 1 . 2]" 3
290 1 32 GLY H 1 43 GLU HB3 4.000 . 5.000 2.186 1.861 3.049 . 0 0 "[ . 1 . 2]" 3
291 1 32 GLY H 1 43 GLU HB2 4.000 . 5.000 3.509 2.776 4.135 . 0 0 "[ . 1 . 2]" 3
292 1 32 GLY H 1 44 GLY H 4.000 . 5.000 4.792 4.555 4.991 . 0 0 "[ . 1 . 2]" 3
293 1 33 GLY HA3 1 34 HIS H 3.000 . 3.300 3.298 3.240 3.380 0.080 20 0 "[ . 1 . 2]" 3
294 1 33 GLY HA2 1 34 HIS H 3.000 . 3.300 2.188 2.180 2.193 . 0 0 "[ . 1 . 2]" 3
295 1 33 GLY HA3 1 42 CYS HA 4.000 . 5.000 3.450 2.954 3.719 . 0 0 "[ . 1 . 2]" 3
296 1 33 GLY HA2 1 42 CYS HA 4.000 . 5.000 2.052 1.868 2.289 . 0 0 "[ . 1 . 2]" 3
297 1 33 GLY QA 1 43 GLU H 4.000 . 6.000 3.400 3.112 3.674 . 0 0 "[ . 1 . 2]" 3
298 1 34 HIS H 1 34 HIS HB2 4.000 . 5.000 3.906 3.725 3.994 . 0 0 "[ . 1 . 2]" 3
299 1 34 HIS H 1 34 HIS HB3 3.000 . 3.300 3.262 3.087 3.371 0.071 1 0 "[ . 1 . 2]" 3
300 1 34 HIS HA 1 34 HIS HB3 2.500 . 2.700 2.493 2.361 2.635 . 0 0 "[ . 1 . 2]" 3
301 1 34 HIS HA 1 34 HIS HB2 2.500 . 2.700 2.463 2.344 2.601 . 0 0 "[ . 1 . 2]" 3
302 1 34 HIS H 1 35 CYS H 4.000 . 5.000 4.407 4.339 4.463 . 0 0 "[ . 1 . 2]" 3
303 1 34 HIS HA 1 35 CYS H 2.500 . 2.700 2.477 2.283 2.700 0.000 19 0 "[ . 1 . 2]" 3
304 1 34 HIS HB3 1 35 CYS H 4.000 . 5.000 3.914 3.593 4.230 . 0 0 "[ . 1 . 2]" 3
305 1 34 HIS HB2 1 35 CYS H 4.000 . 5.000 2.609 2.146 3.038 . 0 0 "[ . 1 . 2]" 3
306 1 34 HIS H 1 41 TYR H 3.000 . 3.300 3.071 2.824 3.293 . 0 0 "[ . 1 . 2]" 3
307 1 34 HIS H 1 41 TYR QB 4.000 . 6.000 3.499 3.103 3.978 . 0 0 "[ . 1 . 2]" 3
308 1 34 HIS HE1 1 41 TYR QD 3.000 . 3.300 2.374 1.920 3.293 . 0 0 "[ . 1 . 2]" 3
309 1 34 HIS H 1 42 CYS HA 4.000 . 5.000 3.552 3.266 3.829 . 0 0 "[ . 1 . 2]" 3
310 1 35 CYS H 1 35 CYS HB3 3.000 . 3.300 2.344 2.203 2.652 . 0 0 "[ . 1 . 2]" 3
311 1 35 CYS H 1 35 CYS HB2 3.000 . 3.300 2.779 2.534 3.005 . 0 0 "[ . 1 . 2]" 3
312 1 35 CYS H 1 36 TYR H 4.000 . 5.000 4.483 4.282 4.624 . 0 0 "[ . 1 . 2]" 3
313 1 35 CYS HA 1 36 TYR H 2.500 . 2.700 2.224 2.196 2.254 . 0 0 "[ . 1 . 2]" 3
314 1 35 CYS H 1 36 TYR QD 4.000 . 7.000 5.098 4.214 5.999 . 0 0 "[ . 1 . 2]" 3
315 1 35 CYS HA 1 39 SER H 4.000 . 5.000 4.704 4.410 4.962 . 0 0 "[ . 1 . 2]" 3
316 1 35 CYS HA 1 40 CYS HA 3.000 . 3.300 2.468 2.196 2.744 . 0 0 "[ . 1 . 2]" 3
317 1 35 CYS HA 1 40 CYS HB2 4.000 . 5.000 4.715 4.418 5.052 0.052 2 0 "[ . 1 . 2]" 3
318 1 35 CYS HA 1 41 TYR H 4.000 . 5.000 3.431 2.909 3.821 . 0 0 "[ . 1 . 2]" 3
319 1 36 TYR H 1 36 TYR HB3 4.000 . 5.000 3.124 2.669 3.358 . 0 0 "[ . 1 . 2]" 3
320 1 36 TYR H 1 36 TYR HB2 4.000 . 5.000 2.767 2.339 3.084 . 0 0 "[ . 1 . 2]" 3
321 1 36 TYR H 1 36 TYR QD 4.000 . 7.000 4.257 3.720 4.455 . 0 0 "[ . 1 . 2]" 3
322 1 36 TYR HA 1 36 TYR QD 2.500 . 4.700 2.589 1.870 3.034 . 0 0 "[ . 1 . 2]" 3
323 1 36 TYR HB3 1 36 TYR QD 2.500 . 4.700 2.432 2.303 2.758 . 0 0 "[ . 1 . 2]" 3
324 1 36 TYR HB2 1 36 TYR QD 2.500 . 4.700 2.494 2.306 2.772 . 0 0 "[ . 1 . 2]" 3
325 1 36 TYR HA 1 37 ALA H 2.300 . 2.500 2.263 2.206 2.387 . 0 0 "[ . 1 . 2]" 3
326 1 36 TYR HB3 1 37 ALA H 4.000 . 5.000 3.700 3.101 4.139 . 0 0 "[ . 1 . 2]" 3
327 1 36 TYR HB2 1 37 ALA H 4.000 . 5.000 4.414 4.203 4.578 . 0 0 "[ . 1 . 2]" 3
328 1 36 TYR QD 1 37 ALA MB 4.000 . 8.100 2.985 1.877 4.005 . 0 0 "[ . 1 . 2]" 3
329 1 36 TYR QE 1 37 ALA MB 4.000 . 8.100 4.461 2.949 5.501 . 0 0 "[ . 1 . 2]" 3
330 1 36 TYR QD 1 37 ALA H 3.000 . 5.300 3.118 2.038 3.929 . 0 0 "[ . 1 . 2]" 3
331 1 36 TYR H 1 38 MET H 4.000 . 5.000 4.256 3.887 4.754 . 0 0 "[ . 1 . 2]" 3
332 1 36 TYR HA 1 38 MET H 4.000 . 5.000 3.702 3.403 4.059 . 0 0 "[ . 1 . 2]" 3
333 1 36 TYR HA 1 39 SER H 4.000 . 5.000 4.411 4.289 4.546 . 0 0 "[ . 1 . 2]" 3
334 1 36 TYR H 1 39 SER H 3.000 . 3.300 3.154 2.949 3.312 0.012 2 0 "[ . 1 . 2]" 3
335 1 36 TYR H 1 40 CYS HA 4.000 . 5.000 3.413 3.166 3.634 . 0 0 "[ . 1 . 2]" 3
336 1 36 TYR H 1 41 TYR H 4.000 . 5.000 4.121 3.579 4.608 . 0 0 "[ . 1 . 2]" 3
337 1 36 TYR H 1 41 TYR QB 4.000 . 6.000 3.691 3.033 4.018 . 0 0 "[ . 1 . 2]" 3
338 1 36 TYR QB 1 41 TYR QB 4.000 . 7.000 2.930 1.924 3.267 . 0 0 "[ . 1 . 2]" 3
339 1 36 TYR QD 1 41 TYR QB 4.000 . 8.000 4.506 3.603 4.989 . 0 0 "[ . 1 . 2]" 3
340 1 36 TYR QD 1 41 TYR QD 4.000 . 9.000 5.205 3.602 5.971 . 0 0 "[ . 1 . 2]" 3
341 1 36 TYR QE 1 41 TYR QD 4.000 . 9.000 6.623 4.826 7.440 . 0 0 "[ . 1 . 2]" 3
342 1 37 ALA H 1 37 ALA HA 2.300 . 2.500 2.365 2.358 2.371 . 0 0 "[ . 1 . 2]" 3
343 1 37 ALA H 1 37 ALA MB 3.000 . 4.400 2.811 2.736 2.866 . 0 0 "[ . 1 . 2]" 3
344 1 37 ALA H 1 38 MET H 4.000 . 5.000 2.778 2.603 2.964 . 0 0 "[ . 1 . 2]" 3
345 1 37 ALA HA 1 38 MET H 4.000 . 5.000 2.934 2.791 3.087 . 0 0 "[ . 1 . 2]" 3
346 1 37 ALA MB 1 38 MET H 4.000 . 6.100 3.632 3.520 3.703 . 0 0 "[ . 1 . 2]" 3
347 1 37 ALA H 1 39 SER H 4.000 . 5.000 4.121 4.015 4.215 . 0 0 "[ . 1 . 2]" 3
348 1 37 ALA MB 1 39 SER H 4.000 . 6.100 3.114 2.866 3.313 . 0 0 "[ . 1 . 2]" 3
349 1 38 MET H 1 38 MET HA 3.000 . 3.300 2.365 2.357 2.370 . 0 0 "[ . 1 . 2]" 3
350 1 38 MET H 1 38 MET HB3 4.000 . 5.000 3.968 3.610 4.079 . 0 0 "[ . 1 . 2]" 3
351 1 38 MET H 1 38 MET HB2 4.000 . 5.000 3.215 2.942 3.623 . 0 0 "[ . 1 . 2]" 3
352 1 38 MET HA 1 39 SER H 4.000 . 5.000 3.219 3.143 3.329 . 0 0 "[ . 1 . 2]" 3
353 1 38 MET H 1 39 SER H 3.000 . 3.300 2.709 2.594 2.800 . 0 0 "[ . 1 . 2]" 3
354 1 38 MET QB 1 39 SER H 4.000 . 6.000 3.515 3.365 3.604 . 0 0 "[ . 1 . 2]" 3
355 1 39 SER H 1 39 SER HB3 4.000 . 5.000 3.737 3.585 3.834 . 0 0 "[ . 1 . 2]" 3
356 1 39 SER H 1 39 SER HB2 3.000 . 3.300 2.612 2.351 2.852 . 0 0 "[ . 1 . 2]" 3
357 1 39 SER HA 1 39 SER HB3 3.000 . 3.300 2.477 2.337 2.649 . 0 0 "[ . 1 . 2]" 3
358 1 39 SER HA 1 40 CYS H 2.300 . 2.500 2.277 2.221 2.379 . 0 0 "[ . 1 . 2]" 3
359 1 39 SER HB3 1 40 CYS H 3.000 . 3.300 3.162 2.820 3.348 0.048 1 0 "[ . 1 . 2]" 3
360 1 39 SER HB2 1 40 CYS H 4.000 . 5.000 4.035 3.558 4.340 . 0 0 "[ . 1 . 2]" 3
361 1 40 CYS H 1 40 CYS HB3 3.000 . 3.300 2.655 2.473 2.835 . 0 0 "[ . 1 . 2]" 3
362 1 40 CYS H 1 40 CYS HB2 3.000 . 3.300 2.267 2.089 2.465 . 0 0 "[ . 1 . 2]" 3
363 1 40 CYS HA 1 40 CYS HB2 3.000 . 3.300 2.594 2.519 2.666 . 0 0 "[ . 1 . 2]" 3
364 1 40 CYS HA 1 41 TYR H 2.300 . 2.500 2.286 2.207 2.377 . 0 0 "[ . 1 . 2]" 3
365 1 40 CYS H 1 41 TYR H 4.000 . 5.000 4.652 4.576 4.684 . 0 0 "[ . 1 . 2]" 3
366 1 40 CYS HB2 1 41 TYR H 4.000 . 5.000 4.284 4.110 4.424 . 0 0 "[ . 1 . 2]" 3
367 1 41 TYR H 1 41 TYR HB3 3.000 . 3.300 2.756 2.588 2.892 . 0 0 "[ . 1 . 2]" 3
368 1 41 TYR H 1 41 TYR HB2 3.000 . 3.300 3.110 2.900 3.311 0.011 19 0 "[ . 1 . 2]" 3
369 1 41 TYR HA 1 41 TYR HB2 3.000 . 3.300 2.512 2.409 2.599 . 0 0 "[ . 1 . 2]" 3
370 1 41 TYR H 1 41 TYR QD 4.000 . 7.000 4.324 4.100 4.413 . 0 0 "[ . 1 . 2]" 3
371 1 41 TYR HB3 1 41 TYR QD 3.000 . 5.300 2.361 2.300 2.473 . 0 0 "[ . 1 . 2]" 3
372 1 41 TYR HB2 1 41 TYR QD 3.000 . 5.300 2.505 2.362 2.706 . 0 0 "[ . 1 . 2]" 3
373 1 41 TYR HA 1 41 TYR QD 3.000 . 5.300 2.627 2.013 3.031 . 0 0 "[ . 1 . 2]" 3
374 1 41 TYR HA 1 42 CYS H 2.300 . 2.500 2.238 2.208 2.321 . 0 0 "[ . 1 . 2]" 3
375 1 41 TYR QB 1 42 CYS H 4.000 . 6.000 3.782 3.566 3.957 . 0 0 "[ . 1 . 2]" 3
376 1 41 TYR QD 1 42 CYS H 3.000 . 5.300 3.539 3.203 3.918 . 0 0 "[ . 1 . 2]" 3
377 1 41 TYR QE 1 42 CYS H 4.000 . 7.000 4.478 3.951 5.038 . 0 0 "[ . 1 . 2]" 3
378 1 42 CYS H 1 42 CYS HB3 4.000 . 5.000 3.734 3.637 3.868 . 0 0 "[ . 1 . 2]" 3
379 1 42 CYS H 1 42 CYS HB2 3.000 . 3.300 2.645 2.528 2.861 . 0 0 "[ . 1 . 2]" 3
380 1 42 CYS H 1 43 GLU H 4.000 . 5.000 4.492 4.366 4.598 . 0 0 "[ . 1 . 2]" 3
381 1 42 CYS HA 1 43 GLU H 2.300 . 2.500 2.264 2.225 2.348 . 0 0 "[ . 1 . 2]" 3
382 1 42 CYS HB3 1 43 GLU H 3.000 . 3.300 3.156 2.895 3.300 . 0 0 "[ . 1 . 2]" 3
383 1 42 CYS HB2 1 43 GLU H 4.000 . 5.000 3.935 3.763 4.082 . 0 0 "[ . 1 . 2]" 3
384 1 42 CYS HB3 1 45 LEU MD1 4.000 . 6.100 3.399 3.125 3.724 . 0 0 "[ . 1 . 2]" 3
385 1 42 CYS HB3 1 45 LEU MD2 4.000 . 6.100 3.040 2.349 3.895 . 0 0 "[ . 1 . 2]" 3
386 1 42 CYS HB2 1 45 LEU MD1 4.000 . 6.100 1.954 1.787 2.236 . 0 0 "[ . 1 . 2]" 3
387 1 42 CYS HB2 1 45 LEU MD2 4.000 . 6.100 2.608 1.936 3.149 . 0 0 "[ . 1 . 2]" 3
388 1 43 GLU H 1 43 GLU HB3 3.000 . 3.300 2.593 2.241 2.816 . 0 0 "[ . 1 . 2]" 3
389 1 43 GLU H 1 43 GLU HB2 3.000 . 3.300 2.714 2.421 3.105 . 0 0 "[ . 1 . 2]" 3
390 1 43 GLU H 1 43 GLU QG 4.000 . 6.000 3.988 3.772 4.073 . 0 0 "[ . 1 . 2]" 3
391 1 43 GLU HA 1 43 GLU HB2 3.000 . 3.300 2.553 2.357 2.669 . 0 0 "[ . 1 . 2]" 3
392 1 43 GLU H 1 44 GLY H 4.000 . 5.000 4.166 4.013 4.343 . 0 0 "[ . 1 . 2]" 3
393 1 43 GLU HA 1 44 GLY H 2.300 . 2.500 2.264 2.208 2.332 . 0 0 "[ . 1 . 2]" 3
394 1 43 GLU HB3 1 44 GLY H 4.000 . 5.000 4.371 4.177 4.565 . 0 0 "[ . 1 . 2]" 3
395 1 43 GLU HB2 1 44 GLY H 4.000 . 5.000 4.585 4.420 4.685 . 0 0 "[ . 1 . 2]" 3
396 1 43 GLU HA 1 45 LEU H 4.000 . 5.000 3.736 3.463 4.029 . 0 0 "[ . 1 . 2]" 3
397 1 44 GLY H 1 44 GLY HA3 3.000 . 3.300 2.989 2.972 2.995 . 0 0 "[ . 1 . 2]" 3
398 1 44 GLY H 1 44 GLY HA2 3.000 . 3.300 2.560 2.481 2.648 . 0 0 "[ . 1 . 2]" 3
399 1 44 GLY HA3 1 45 LEU H 4.000 . 5.000 3.393 3.257 3.517 . 0 0 "[ . 1 . 2]" 3
400 1 44 GLY HA2 1 45 LEU H 4.000 . 5.000 3.185 2.968 3.344 . 0 0 "[ . 1 . 2]" 3
401 1 44 GLY H 1 45 LEU H 3.000 . 3.300 1.873 1.810 2.050 . 0 0 "[ . 1 . 2]" 3
402 1 45 LEU H 1 45 LEU HB3 4.000 . 5.000 3.512 3.471 3.554 . 0 0 "[ . 1 . 2]" 3
403 1 45 LEU H 1 45 LEU HB2 2.300 . 2.500 2.282 2.128 2.434 . 0 0 "[ . 1 . 2]" 3
404 1 45 LEU H 1 45 LEU HG 3.000 . 3.300 2.261 1.895 2.715 . 0 0 "[ . 1 . 2]" 3
405 1 45 LEU H 1 45 LEU MD1 3.000 . 4.200 3.288 3.011 3.604 . 0 0 "[ . 1 . 2]" 3
406 1 45 LEU H 1 45 LEU MD2 4.000 . 6.100 3.595 2.853 3.996 . 0 0 "[ . 1 . 2]" 3
407 1 45 LEU HA 1 45 LEU HB3 3.000 . 3.300 2.573 2.501 2.676 . 0 0 "[ . 1 . 2]" 3
408 1 45 LEU HA 1 45 LEU HG 4.000 . 5.000 2.703 2.355 3.164 . 0 0 "[ . 1 . 2]" 3
409 1 45 LEU HA 1 45 LEU MD1 4.000 . 6.100 3.791 3.691 3.848 . 0 0 "[ . 1 . 2]" 3
410 1 45 LEU HA 1 45 LEU MD2 2.300 . 3.200 2.084 1.825 2.448 . 0 0 "[ . 1 . 2]" 3
411 1 45 LEU HA 1 46 PRO HD3 3.000 . 3.300 2.270 2.213 2.356 . 0 0 "[ . 1 . 2]" 3
412 1 45 LEU HA 1 46 PRO HD2 3.000 . 3.300 2.598 2.502 2.725 . 0 0 "[ . 1 . 2]" 3
413 1 45 LEU HG 1 46 PRO HD3 4.000 . 6.000 4.674 4.102 5.192 . 0 0 "[ . 1 . 2]" 3
414 1 45 LEU HG 1 46 PRO HD2 4.000 . 6.000 4.217 3.756 4.531 . 0 0 "[ . 1 . 2]" 3
415 1 45 LEU MD2 1 46 PRO HD3 3.000 . 4.200 2.690 2.306 2.993 . 0 0 "[ . 1 . 2]" 3
416 1 45 LEU MD2 1 46 PRO HD2 3.000 . 4.200 2.218 1.857 2.706 . 0 0 "[ . 1 . 2]" 3
417 1 45 LEU H 1 46 PRO HD3 4.000 . 5.000 5.009 4.923 5.063 0.063 15 0 "[ . 1 . 2]" 3
418 1 45 LEU H 1 46 PRO HD2 4.000 . 5.000 4.788 4.702 4.846 . 0 0 "[ . 1 . 2]" 3
419 1 46 PRO HA 1 46 PRO HB3 3.000 . 3.300 2.312 2.308 2.317 . 0 0 "[ . 1 . 2]" 3
420 1 46 PRO HB3 1 46 PRO HD3 4.000 . 5.000 3.094 3.040 3.161 . 0 0 "[ . 1 . 2]" 3
421 1 46 PRO HB3 1 46 PRO HD2 4.000 . 5.000 3.903 3.889 3.920 . 0 0 "[ . 1 . 2]" 3
422 1 46 PRO HB2 1 46 PRO HD3 4.000 . 5.000 3.971 3.949 3.997 . 0 0 "[ . 1 . 2]" 3
423 1 46 PRO HB2 1 46 PRO HD2 4.000 . 5.000 3.997 3.967 4.020 . 0 0 "[ . 1 . 2]" 3
424 1 46 PRO HA 1 47 GLU H 2.500 . 2.700 2.321 2.229 2.502 . 0 0 "[ . 1 . 2]" 3
425 1 46 PRO HB3 1 47 GLU H 4.000 . 5.000 3.782 3.478 4.040 . 0 0 "[ . 1 . 2]" 3
426 1 46 PRO HB2 1 47 GLU H 4.000 . 5.000 3.105 2.555 3.520 . 0 0 "[ . 1 . 2]" 3
427 1 46 PRO QG 1 47 GLU H 4.000 . 6.000 4.464 4.123 4.673 . 0 0 "[ . 1 . 2]" 3
428 1 46 PRO HA 1 48 ASN H 4.000 . 5.000 3.945 3.760 4.318 . 0 0 "[ . 1 . 2]" 3
429 1 46 PRO HB3 1 48 ASN H 4.000 . 5.000 4.060 3.907 4.373 . 0 0 "[ . 1 . 2]" 3
430 1 46 PRO HB2 1 48 ASN H 4.000 . 5.000 2.380 2.176 2.682 . 0 0 "[ . 1 . 2]" 3
431 1 46 PRO QG 1 48 ASN H 4.000 . 6.000 3.469 3.063 3.944 . 0 0 "[ . 1 . 2]" 3
432 1 46 PRO HB3 1 49 ALA H 4.000 . 5.000 4.961 4.772 5.038 0.038 1 0 "[ . 1 . 2]" 3
433 1 46 PRO HB2 1 49 ALA H 4.000 . 5.000 3.530 3.242 3.666 . 0 0 "[ . 1 . 2]" 3
434 1 46 PRO QG 1 49 ALA H 4.000 . 6.000 2.829 2.708 3.018 . 0 0 "[ . 1 . 2]" 3
435 1 47 GLU H 1 47 GLU HA 3.000 . 3.300 2.823 2.770 2.895 . 0 0 "[ . 1 . 2]" 3
436 1 47 GLU H 1 47 GLU HB3 3.000 . 3.300 2.473 2.221 2.893 . 0 0 "[ . 1 . 2]" 3
437 1 47 GLU H 1 47 GLU HB2 3.000 . 3.300 2.398 2.073 2.639 . 0 0 "[ . 1 . 2]" 3
438 1 47 GLU H 1 47 GLU QG 3.000 . 4.300 3.902 3.767 3.944 . 0 0 "[ . 1 . 2]" 3
439 1 47 GLU HA 1 47 GLU HB2 3.000 . 3.300 2.475 2.384 2.653 . 0 0 "[ . 1 . 2]" 3
440 1 47 GLU HB3 1 48 ASN H 4.000 . 5.000 2.990 2.610 3.328 . 0 0 "[ . 1 . 2]" 3
441 1 47 GLU HB2 1 48 ASN H 4.000 . 5.000 4.076 3.783 4.324 . 0 0 "[ . 1 . 2]" 3
442 1 47 GLU QG 1 48 ASN H 4.000 . 6.000 3.979 3.609 4.370 . 0 0 "[ . 1 . 2]" 3
443 1 47 GLU H 1 48 ASN H 3.000 . 3.300 2.769 2.590 2.896 . 0 0 "[ . 1 . 2]" 3
444 1 47 GLU HA 1 48 ASN H 4.000 . 5.000 3.486 3.386 3.568 . 0 0 "[ . 1 . 2]" 3
445 1 47 GLU H 1 49 ALA H 4.000 . 5.000 4.375 4.190 4.568 . 0 0 "[ . 1 . 2]" 3
446 1 47 GLU HA 1 49 ALA H 4.000 . 5.000 3.854 3.601 4.092 . 0 0 "[ . 1 . 2]" 3
447 1 48 ASN H 1 48 ASN HA 3.000 . 3.300 2.987 2.929 3.003 . 0 0 "[ . 1 . 2]" 3
448 1 48 ASN H 1 48 ASN HB3 3.000 . 3.300 2.802 2.363 3.166 . 0 0 "[ . 1 . 2]" 3
449 1 48 ASN H 1 48 ASN HB2 4.000 . 5.000 3.637 3.538 3.744 . 0 0 "[ . 1 . 2]" 3
450 1 48 ASN HA 1 48 ASN HB3 2.500 . 2.700 2.486 2.356 2.613 . 0 0 "[ . 1 . 2]" 3
451 1 48 ASN HA 1 48 ASN HB2 2.500 . 2.700 2.469 2.352 2.606 . 0 0 "[ . 1 . 2]" 3
452 1 48 ASN HB3 1 49 ALA H 4.000 . 5.000 4.504 4.252 4.643 . 0 0 "[ . 1 . 2]" 3
453 1 48 ASN HB2 1 49 ALA H 4.000 . 5.000 4.458 4.279 4.592 . 0 0 "[ . 1 . 2]" 3
454 1 48 ASN HA 1 49 ALA H 3.000 . 3.300 3.125 2.988 3.298 . 0 0 "[ . 1 . 2]" 3
455 1 48 ASN H 1 49 ALA H 2.500 . 2.700 2.598 2.380 2.720 0.020 16 0 "[ . 1 . 2]" 3
456 1 48 ASN H 1 49 ALA MB 4.000 . 6.100 3.902 3.659 4.075 . 0 0 "[ . 1 . 2]" 3
457 1 49 ALA H 1 49 ALA HA 3.000 . 3.300 2.886 2.835 2.947 . 0 0 "[ . 1 . 2]" 3
458 1 49 ALA H 1 49 ALA MB 2.500 . 3.400 2.016 1.899 2.105 . 0 0 "[ . 1 . 2]" 3
459 1 49 ALA HA 1 50 LYS H 2.500 . 2.700 2.364 2.312 2.418 . 0 0 "[ . 1 . 2]" 3
460 1 49 ALA MB 1 50 LYS H 2.500 . 3.400 2.781 2.703 2.866 . 0 0 "[ . 1 . 2]" 3
461 1 49 ALA H 1 50 LYS H 4.000 . 5.000 4.671 4.637 4.694 . 0 0 "[ . 1 . 2]" 3
462 1 49 ALA MB 1 51 VAL H 4.000 . 6.100 3.915 3.325 4.425 . 0 0 "[ . 1 . 2]" 3
463 1 49 ALA H 1 51 VAL MG1 4.000 . 6.100 4.919 4.798 4.992 . 0 0 "[ . 1 . 2]" 3
464 1 49 ALA H 1 51 VAL MG2 4.000 . 6.100 4.553 3.858 4.927 . 0 0 "[ . 1 . 2]" 3
465 1 50 LYS H 1 50 LYS HA 3.000 . 3.300 2.974 2.942 2.991 . 0 0 "[ . 1 . 2]" 3
466 1 50 LYS H 1 50 LYS HB3 3.000 . 4.300 2.617 2.314 2.783 . 0 0 "[ . 1 . 2]" 3
467 1 50 LYS H 1 50 LYS HB2 3.000 . 4.300 2.497 2.296 2.798 . 0 0 "[ . 1 . 2]" 3
468 1 50 LYS HA 1 50 LYS HB3 3.000 . 3.300 3.017 2.992 3.036 . 0 0 "[ . 1 . 2]" 3
469 1 50 LYS HA 1 50 LYS HB2 3.000 . 3.300 2.588 2.438 2.683 . 0 0 "[ . 1 . 2]" 3
470 1 50 LYS HA 1 50 LYS HG3 4.000 . 5.000 2.481 2.065 3.599 . 0 0 "[ . 1 . 2]" 3
471 1 50 LYS HA 1 50 LYS HG2 4.000 . 5.000 3.286 2.189 3.737 . 0 0 "[ . 1 . 2]" 3
472 1 50 LYS HA 1 51 VAL H 2.300 . 2.500 2.350 2.232 2.522 0.022 16 0 "[ . 1 . 2]" 3
473 1 50 LYS QB 1 51 VAL H 4.000 . 6.000 4.005 3.925 4.067 . 0 0 "[ . 1 . 2]" 3
474 1 51 VAL H 1 51 VAL HA 3.000 . 3.300 2.995 2.982 3.003 . 0 0 "[ . 1 . 2]" 3
475 1 51 VAL H 1 51 VAL HB 4.000 . 5.000 3.744 3.681 3.823 . 0 0 "[ . 1 . 2]" 3
476 1 51 VAL H 1 51 VAL MG2 2.500 . 3.400 1.966 1.842 2.148 . 0 0 "[ . 1 . 2]" 3
477 1 51 VAL H 1 51 VAL MG1 4.000 . 6.100 2.897 2.668 3.071 . 0 0 "[ . 1 . 2]" 3
478 1 51 VAL HA 1 51 VAL HB 2.500 . 2.700 2.516 2.454 2.572 . 0 0 "[ . 1 . 2]" 3
479 1 51 VAL HA 1 51 VAL MG1 2.500 . 3.400 2.297 2.125 2.401 . 0 0 "[ . 1 . 2]" 3
480 1 51 VAL MG2 1 52 SER H 4.000 . 6.100 3.496 3.289 3.661 . 0 0 "[ . 1 . 2]" 3
481 1 51 VAL MG1 1 52 SER H 4.000 . 6.100 3.726 3.610 3.859 . 0 0 "[ . 1 . 2]" 3
482 1 51 VAL HA 1 52 SER H 2.300 . 2.500 2.476 2.417 2.513 0.013 15 0 "[ . 1 . 2]" 3
483 1 51 VAL HB 1 52 SER H 2.300 . 2.500 2.480 2.381 2.560 0.060 17 0 "[ . 1 . 2]" 3
484 1 52 SER H 1 52 SER HA 3.000 . 3.300 2.952 2.918 2.963 . 0 0 "[ . 1 . 2]" 3
485 1 52 SER H 1 52 SER QB 3.000 . 3.300 2.172 2.041 2.239 . 0 0 "[ . 1 . 2]" 3
486 1 52 SER HA 1 53 ASP H 2.300 . 2.500 2.319 2.209 2.548 0.048 12 0 "[ . 1 . 2]" 3
487 1 52 SER QB 1 53 ASP H 4.000 . 5.000 3.602 3.170 3.872 . 0 0 "[ . 1 . 2]" 3
488 1 53 ASP H 1 53 ASP HB3 4.000 . 5.000 2.790 2.572 3.212 . 0 0 "[ . 1 . 2]" 3
489 1 53 ASP H 1 53 ASP HB2 4.000 . 5.000 3.637 3.536 3.809 . 0 0 "[ . 1 . 2]" 3
490 1 53 ASP HB3 1 54 SER H 4.000 . 5.000 4.492 4.277 4.688 . 0 0 "[ . 1 . 2]" 3
491 1 53 ASP HB2 1 54 SER H 4.000 . 5.000 4.451 4.274 4.545 . 0 0 "[ . 1 . 2]" 3
492 1 53 ASP HA 1 54 SER H 3.000 . 3.300 3.096 2.817 3.275 . 0 0 "[ . 1 . 2]" 3
493 1 53 ASP H 1 54 SER H 3.000 . 3.300 2.623 2.256 3.030 . 0 0 "[ . 1 . 2]" 3
494 1 54 SER H 1 54 SER HA 3.000 . 3.300 2.977 2.946 3.003 . 0 0 "[ . 1 . 2]" 3
495 1 54 SER H 1 54 SER HB3 3.000 . 3.300 3.157 2.902 3.336 0.036 11 0 "[ . 1 . 2]" 3
496 1 54 SER H 1 54 SER HB2 4.000 . 5.000 3.817 3.507 3.964 . 0 0 "[ . 1 . 2]" 3
497 1 54 SER HA 1 54 SER HB3 3.000 . 3.300 2.488 2.326 2.651 . 0 0 "[ . 1 . 2]" 3
498 1 54 SER HA 1 54 SER HB2 3.000 . 3.300 2.472 2.336 2.658 . 0 0 "[ . 1 . 2]" 3
499 1 54 SER HB3 1 55 ALA H 4.000 . 5.000 4.287 3.961 4.601 . 0 0 "[ . 1 . 2]" 3
500 1 54 SER HB2 1 55 ALA H 4.000 . 5.000 3.374 2.589 4.068 . 0 0 "[ . 1 . 2]" 3
501 1 54 SER HA 1 55 ALA H 3.000 . 3.300 2.275 2.205 2.502 . 0 0 "[ . 1 . 2]" 3
502 1 54 SER H 1 55 ALA H 4.000 . 5.000 4.273 3.851 4.438 . 0 0 "[ . 1 . 2]" 3
503 1 54 SER H 1 56 THR H 4.000 . 5.000 4.842 4.192 5.022 0.022 5 0 "[ . 1 . 2]" 3
504 1 54 SER HA 1 56 THR H 4.000 . 5.000 3.659 3.276 4.015 . 0 0 "[ . 1 . 2]" 3
505 1 55 ALA H 1 55 ALA MB 3.000 . 4.400 2.068 1.909 2.215 . 0 0 "[ . 1 . 2]" 3
506 1 55 ALA MB 1 56 THR H 4.000 . 6.100 3.157 2.785 3.484 . 0 0 "[ . 1 . 2]" 3
507 1 55 ALA H 1 56 THR H 2.500 . 2.700 2.639 2.399 2.737 0.037 19 0 "[ . 1 . 2]" 3
508 1 55 ALA HA 1 56 THR H 4.000 . 5.000 3.349 3.138 3.510 . 0 0 "[ . 1 . 2]" 3
509 1 56 THR H 1 56 THR HB 4.000 . 5.000 3.205 2.235 3.865 . 0 0 "[ . 1 . 2]" 3
510 1 56 THR H 1 56 THR MG 4.000 . 6.100 3.089 1.828 3.856 . 0 0 "[ . 1 . 2]" 3
511 1 56 THR MG 1 57 ASN H 4.000 . 6.100 3.695 2.357 4.348 . 0 0 "[ . 1 . 2]" 3
512 1 56 THR H 1 57 ASN H 4.000 . 5.000 3.764 2.779 4.622 . 0 0 "[ . 1 . 2]" 3
513 1 56 THR HA 1 57 ASN H 2.500 . 2.700 2.459 2.224 2.720 0.020 14 0 "[ . 1 . 2]" 3
514 1 56 THR HB 1 57 ASN H 4.000 . 5.000 4.106 2.542 4.686 . 0 0 "[ . 1 . 2]" 3
515 1 57 ASN H 1 57 ASN HB3 4.000 . 5.000 2.958 2.472 3.388 . 0 0 "[ . 1 . 2]" 3
516 1 57 ASN H 1 57 ASN HB2 4.000 . 5.000 3.776 3.551 3.984 . 0 0 "[ . 1 . 2]" 3
517 1 57 ASN HA 1 57 ASN HB3 2.500 . 2.700 2.515 2.408 2.598 . 0 0 "[ . 1 . 2]" 3
518 1 57 ASN HA 1 57 ASN HB2 2.500 . 2.700 2.442 2.368 2.548 . 0 0 "[ . 1 . 2]" 3
519 1 57 ASN H 1 58 ILE H 4.000 . 5.000 4.415 4.033 4.641 . 0 0 "[ . 1 . 2]" 3
520 1 57 ASN HA 1 58 ILE H 2.500 . 2.700 2.390 2.204 2.612 . 0 0 "[ . 1 . 2]" 3
521 1 58 ILE H 1 58 ILE HA 3.000 . 3.300 2.989 2.947 3.003 . 0 0 "[ . 1 . 2]" 3
522 1 58 ILE H 1 58 ILE HB 3.000 . 3.300 2.739 2.215 3.491 0.191 3 0 "[ . 1 . 2]" 3
523 1 58 ILE H 1 58 ILE MG 3.000 . 4.400 2.985 1.853 3.807 . 0 0 "[ . 1 . 2]" 3
524 1 58 ILE HA 1 58 ILE HB 3.000 . 3.300 2.783 2.380 3.037 . 0 0 "[ . 1 . 2]" 3
525 1 58 ILE HA 1 58 ILE MG 3.000 . 4.400 2.725 1.999 3.189 . 0 0 "[ . 1 . 2]" 3
526 1 58 ILE HA 1 58 ILE MD 4.000 . 6.100 3.336 1.889 4.134 . 0 0 "[ . 1 . 2]" 3
527 1 58 ILE HA 1 59 CYS H 2.500 . 2.700 2.402 2.212 2.742 0.042 8 0 "[ . 1 . 2]" 3
528 1 58 ILE HB 1 59 CYS H 4.000 . 5.000 4.306 3.446 4.673 . 0 0 "[ . 1 . 2]" 3
529 1 58 ILE MG 1 59 CYS H 4.000 . 6.100 3.439 1.855 4.159 . 0 0 "[ . 1 . 2]" 3
530 1 59 CYS H 1 59 CYS HA 3.000 . 3.300 2.975 2.925 3.003 . 0 0 "[ . 1 . 2]" 3
531 1 59 CYS HA 1 60 GLY H 3.000 . 3.300 2.455 2.213 3.083 . 0 0 "[ . 1 . 2]" 3
532 1 59 CYS QB 1 60 GLY H 3.000 . 4.300 3.372 1.908 3.975 . 0 0 "[ . 1 . 2]" 3
stop_
save_
save_distance_constraint_statistics_4
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 4
_Distance_constraint_stats_list.Constraint_count 70
_Distance_constraint_stats_list.Viol_count 202
_Distance_constraint_stats_list.Viol_total 2168.596
_Distance_constraint_stats_list.Viol_max 3.668
_Distance_constraint_stats_list.Viol_rms 0.4211
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0774
_Distance_constraint_stats_list.Viol_average_violations_only 0.5368
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 LYS 0.197 0.037 20 0 "[ . 1 . 2]"
1 2 ASP 1.450 0.363 11 0 "[ . 1 . 2]"
1 3 GLY 0.795 0.072 14 0 "[ . 1 . 2]"
1 4 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 PRO 0.165 0.045 11 0 "[ . 1 . 2]"
1 6 VAL 0.083 0.041 17 0 "[ . 1 . 2]"
1 7 ASP 0.434 0.056 5 0 "[ . 1 . 2]"
1 9 LYS 0.035 0.019 14 0 "[ . 1 . 2]"
1 10 GLY 0.053 0.018 19 0 "[ . 1 . 2]"
1 11 CYS 0.346 0.056 5 0 "[ . 1 . 2]"
1 13 LEU 0.165 0.045 11 0 "[ . 1 . 2]"
1 15 CYS 0.139 0.045 14 0 "[ . 1 . 2]"
1 18 ASN 9.106 1.041 18 8 "[** . - * ** +*2]"
1 19 ASN 0.012 0.009 2 0 "[ . 1 . 2]"
1 20 TYR 0.139 0.042 18 0 "[ . 1 . 2]"
1 21 CYS 9.103 1.041 18 8 "[** . - * ** +*2]"
1 22 ASP 95.225 3.668 15 20 [*****-********+*****]
1 23 ASN 0.014 0.009 2 0 "[ . 1 . 2]"
1 24 GLN 0.486 0.047 15 0 "[ . 1 . 2]"
1 25 CYS 0.127 0.042 12 0 "[ . 1 . 2]"
1 26 LYS 0.047 0.033 8 0 "[ . 1 . 2]"
1 27 MET 0.002 0.002 2 0 "[ . 1 . 2]"
1 28 LYS 0.347 0.047 15 0 "[ . 1 . 2]"
1 29 LYS 0.047 0.033 8 0 "[ . 1 . 2]"
1 30 ALA 0.127 0.042 12 0 "[ . 1 . 2]"
1 31 SER 0.019 0.012 16 0 "[ . 1 . 2]"
1 32 GLY 0.047 0.018 10 0 "[ . 1 . 2]"
1 33 GLY 95.225 3.668 15 20 [*****-********+*****]
1 34 HIS 0.082 0.040 17 0 "[ . 1 . 2]"
1 35 CYS 0.003 0.003 11 0 "[ . 1 . 2]"
1 36 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 38 MET 0.139 0.045 14 0 "[ . 1 . 2]"
1 39 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 40 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 41 TYR 0.082 0.040 17 0 "[ . 1 . 2]"
1 42 CYS 0.795 0.072 14 0 "[ . 1 . 2]"
1 43 GLU 0.066 0.018 10 0 "[ . 1 . 2]"
1 44 GLY 1.450 0.363 11 0 "[ . 1 . 2]"
1 45 LEU 0.138 0.037 20 0 "[ . 1 . 2]"
1 46 PRO 0.015 0.009 19 0 "[ . 1 . 2]"
1 47 GLU 0.010 0.010 12 0 "[ . 1 . 2]"
1 49 ALA 0.063 0.019 13 0 "[ . 1 . 2]"
1 50 LYS 0.083 0.041 17 0 "[ . 1 . 2]"
1 52 SER 0.000 0.000 . 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 3 GLY H 1 42 CYS O 2.100 . 2.300 2.334 2.240 2.372 0.072 14 0 "[ . 1 . 2]" 4
2 1 3 GLY N 1 42 CYS O 3.100 2.500 3.300 3.239 3.139 3.303 0.003 12 0 "[ . 1 . 2]" 4
3 1 3 GLY O 1 42 CYS H 2.100 . 2.300 2.219 2.014 2.320 0.020 15 0 "[ . 1 . 2]" 4
4 1 3 GLY O 1 42 CYS N 3.100 2.500 3.300 3.140 2.947 3.278 . 0 0 "[ . 1 . 2]" 4
5 1 36 TYR H 1 39 SER O 2.100 . 2.300 1.999 1.640 2.264 . 0 0 "[ . 1 . 2]" 4
6 1 36 TYR N 1 39 SER O 3.100 2.500 3.300 2.940 2.573 3.149 . 0 0 "[ . 1 . 2]" 4
7 1 36 TYR O 1 39 SER H 2.100 . 2.300 1.875 1.640 2.215 . 0 0 "[ . 1 . 2]" 4
8 1 36 TYR O 1 39 SER N 3.100 2.500 3.300 2.790 2.563 3.115 . 0 0 "[ . 1 . 2]" 4
9 1 34 HIS O 1 41 TYR H 2.100 . 2.300 2.175 1.860 2.340 0.040 17 0 "[ . 1 . 2]" 4
10 1 34 HIS O 1 41 TYR N 3.100 2.500 3.300 3.035 2.809 3.250 . 0 0 "[ . 1 . 2]" 4
11 1 34 HIS H 1 41 TYR O 2.100 . 2.300 2.095 1.870 2.313 0.013 13 0 "[ . 1 . 2]" 4
12 1 34 HIS N 1 41 TYR O 3.100 2.500 3.300 3.030 2.821 3.258 . 0 0 "[ . 1 . 2]" 4
13 1 32 GLY O 1 43 GLU H 2.100 . 2.300 2.069 1.838 2.310 0.010 4 0 "[ . 1 . 2]" 4
14 1 32 GLY O 1 43 GLU N 3.100 2.500 3.300 2.733 2.584 2.979 . 0 0 "[ . 1 . 2]" 4
15 1 32 GLY H 1 43 GLU O 2.100 . 2.300 2.170 1.867 2.318 0.018 10 0 "[ . 1 . 2]" 4
16 1 32 GLY N 1 43 GLU O 3.100 2.500 3.300 3.059 2.570 3.231 . 0 0 "[ . 1 . 2]" 4
17 1 31 SER H 1 43 GLU O 2.100 . 2.300 1.910 1.584 2.262 . 0 0 "[ . 1 . 2]" 4
18 1 31 SER N 1 43 GLU O 3.100 2.500 3.300 2.774 2.488 3.105 0.012 16 0 "[ . 1 . 2]" 4
19 1 18 ASN O 1 22 ASP H 2.100 . 2.300 1.937 1.701 2.223 . 0 0 "[ . 1 . 2]" 4
20 1 18 ASN O 1 22 ASP N 3.100 2.500 3.300 2.881 2.668 3.141 . 0 0 "[ . 1 . 2]" 4
21 1 19 ASN O 1 23 ASN H 2.100 . 2.300 2.211 2.049 2.309 0.009 2 0 "[ . 1 . 2]" 4
22 1 19 ASN O 1 23 ASN N 3.100 2.500 3.300 3.154 2.972 3.271 . 0 0 "[ . 1 . 2]" 4
23 1 20 TYR O 1 24 GLN H 2.100 . 2.300 2.198 1.998 2.342 0.042 18 0 "[ . 1 . 2]" 4
24 1 20 TYR O 1 24 GLN N 3.100 2.500 3.300 3.140 2.956 3.312 0.012 18 0 "[ . 1 . 2]" 4
25 1 21 CYS O 1 25 CYS H 2.100 . 2.300 1.799 1.574 1.947 . 0 0 "[ . 1 . 2]" 4
26 1 21 CYS O 1 25 CYS N 3.100 2.500 3.300 2.696 2.514 2.878 . 0 0 "[ . 1 . 2]" 4
27 1 22 ASP O 1 26 LYS H 2.100 . 2.300 2.187 1.941 2.288 . 0 0 "[ . 1 . 2]" 4
28 1 22 ASP O 1 26 LYS N 3.100 2.500 3.300 3.112 2.875 3.239 . 0 0 "[ . 1 . 2]" 4
29 1 23 ASN O 1 27 MET H 2.100 . 2.300 2.021 1.776 2.302 0.002 2 0 "[ . 1 . 2]" 4
30 1 23 ASN O 1 27 MET N 3.100 2.500 3.300 2.972 2.752 3.253 . 0 0 "[ . 1 . 2]" 4
31 1 24 GLN O 1 28 LYS H 2.100 . 2.300 2.296 2.090 2.347 0.047 15 0 "[ . 1 . 2]" 4
32 1 24 GLN O 1 28 LYS N 3.100 2.500 3.300 3.122 2.943 3.239 . 0 0 "[ . 1 . 2]" 4
33 1 26 LYS O 1 29 LYS H 2.100 . 2.300 2.053 1.774 2.333 0.033 8 0 "[ . 1 . 2]" 4
34 1 26 LYS O 1 29 LYS N 3.100 2.500 3.300 2.798 2.631 3.097 . 0 0 "[ . 1 . 2]" 4
35 1 25 CYS O 1 30 ALA H 2.100 . 2.300 2.236 2.022 2.342 0.042 12 0 "[ . 1 . 2]" 4
36 1 25 CYS O 1 30 ALA N 3.100 2.500 3.300 3.059 2.949 3.165 . 0 0 "[ . 1 . 2]" 4
37 1 7 ASP O 1 10 GLY H 2.100 . 2.300 2.173 1.780 2.318 0.018 19 0 "[ . 1 . 2]" 4
38 1 7 ASP O 1 10 GLY N 3.100 2.500 3.300 2.908 2.601 3.152 . 0 0 "[ . 1 . 2]" 4
39 1 46 PRO O 1 49 ALA N 3.100 2.500 3.300 2.851 2.494 3.252 0.006 11 0 "[ . 1 . 2]" 4
40 1 46 PRO O 1 49 ALA H 2.100 . 2.300 1.934 1.598 2.309 0.009 19 0 "[ . 1 . 2]" 4
41 1 7 ASP H 1 11 CYS O 2.100 . 2.300 2.251 1.953 2.356 0.056 5 0 "[ . 1 . 2]" 4
42 1 7 ASP N 1 11 CYS O 3.100 2.500 3.300 3.039 2.812 3.168 . 0 0 "[ . 1 . 2]" 4
43 1 7 ASP OD1 1 9 LYS H 2.100 . 2.300 2.111 1.614 2.314 0.014 6 0 "[ . 1 . 2]" 4
44 1 7 ASP OD1 1 9 LYS N 3.100 2.500 3.300 2.807 2.481 3.001 0.019 14 0 "[ . 1 . 2]" 4
45 1 7 ASP OD1 1 11 CYS H 2.100 . 2.300 2.017 1.721 2.298 . 0 0 "[ . 1 . 2]" 4
46 1 7 ASP OD1 1 11 CYS N 3.100 2.500 3.300 2.889 2.487 3.261 0.013 19 0 "[ . 1 . 2]" 4
47 1 1 LYS O 1 45 LEU H 2.100 . 2.300 2.095 1.597 2.330 0.030 5 0 "[ . 1 . 2]" 4
48 1 1 LYS O 1 45 LEU N 3.100 2.500 3.300 2.624 2.463 2.898 0.037 20 0 "[ . 1 . 2]" 4
49 1 4 TYR O 1 52 SER H 2.100 . 2.300 2.008 1.651 2.277 . 0 0 "[ . 1 . 2]" 4
50 1 4 TYR O 1 52 SER N 3.100 2.500 3.300 2.848 2.544 3.089 . 0 0 "[ . 1 . 2]" 4
51 1 6 VAL H 1 50 LYS O 2.100 . 2.300 2.228 1.968 2.341 0.041 17 0 "[ . 1 . 2]" 4
52 1 6 VAL N 1 50 LYS O 3.100 2.500 3.300 3.147 2.908 3.259 . 0 0 "[ . 1 . 2]" 4
53 1 13 LEU O 1 40 CYS H 2.100 . 2.300 1.940 1.608 2.234 . 0 0 "[ . 1 . 2]" 4
54 1 13 LEU O 1 40 CYS N 3.100 2.500 3.300 2.862 2.578 3.083 . 0 0 "[ . 1 . 2]" 4
55 1 5 PRO O 1 13 LEU H 2.100 . 2.300 2.214 1.906 2.345 0.045 11 0 "[ . 1 . 2]" 4
56 1 5 PRO O 1 13 LEU N 3.100 2.500 3.300 2.988 2.614 3.250 . 0 0 "[ . 1 . 2]" 4
57 1 15 CYS H 1 38 MET O 2.100 . 2.300 2.248 1.939 2.345 0.045 14 0 "[ . 1 . 2]" 4
58 1 15 CYS N 1 38 MET O 3.100 2.500 3.300 3.131 2.668 3.306 0.006 14 0 "[ . 1 . 2]" 4
59 1 1 LYS QZ 1 49 ALA O 2.100 . 2.300 2.202 1.897 2.279 . 0 0 "[ . 1 . 2]" 4
60 1 1 LYS NZ 1 49 ALA O 3.100 2.500 3.300 3.185 2.858 3.319 0.019 13 0 "[ . 1 . 2]" 4
61 1 1 LYS QZ 1 47 GLU O 2.100 . 2.300 2.137 1.762 2.252 . 0 0 "[ . 1 . 2]" 4
62 1 1 LYS NZ 1 47 GLU O 3.100 2.500 3.300 3.066 2.780 3.310 0.010 12 0 "[ . 1 . 2]" 4
63 1 18 ASN OD1 1 35 CYS H 2.100 . 2.300 2.094 1.692 2.303 0.003 11 0 "[ . 1 . 2]" 4
64 1 18 ASN OD1 1 35 CYS N 3.100 2.500 3.300 3.014 2.576 3.265 . 0 0 "[ . 1 . 2]" 4
65 1 22 ASP OD1 1 33 GLY H 2.100 . 2.300 4.799 3.166 5.968 3.668 15 20 [*****-********+*****] 4
66 1 22 ASP OD1 1 33 GLY N 3.100 2.500 3.300 5.562 4.043 6.685 3.385 15 20 [*****-********+*****] 4
67 1 2 ASP OD1 1 44 GLY H 2.100 . 2.300 2.254 1.860 2.663 0.363 11 0 "[ . 1 . 2]" 4
68 1 2 ASP OD1 1 44 GLY N 3.100 2.500 3.300 2.745 2.444 3.069 0.056 16 0 "[ . 1 . 2]" 4
69 1 18 ASN O 1 21 CYS H 2.100 . 2.300 2.650 2.124 3.341 1.041 18 8 "[** . - * ** +*2]" 4
70 1 18 ASN O 1 21 CYS N 3.100 2.500 3.300 3.141 2.690 3.785 0.485 18 0 "[ . 1 . 2]" 4
stop_
save_
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