NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
624295 |
5wxe   |
36041 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5wxe
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 447
_Distance_constraint_stats_list.Viol_count 516
_Distance_constraint_stats_list.Viol_total 139.183
_Distance_constraint_stats_list.Viol_max 0.069
_Distance_constraint_stats_list.Viol_rms 0.0043
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0008
_Distance_constraint_stats_list.Viol_average_violations_only 0.0135
_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 GLN 0.404 0.069 20 0 "[ . 1 . 2]"
1 2 LEU 0.683 0.069 20 0 "[ . 1 . 2]"
1 3 CYS 0.056 0.025 6 0 "[ . 1 . 2]"
1 4 LEU 0.510 0.030 16 0 "[ . 1 . 2]"
1 5 LEU 0.049 0.011 4 0 "[ . 1 . 2]"
1 6 CYS 0.334 0.033 17 0 "[ . 1 . 2]"
1 7 GLN 0.838 0.051 1 0 "[ . 1 . 2]"
1 8 THR 0.756 0.051 1 0 "[ . 1 . 2]"
1 9 SER 0.257 0.024 13 0 "[ . 1 . 2]"
1 10 ARG 0.190 0.019 16 0 "[ . 1 . 2]"
1 11 ASP 0.326 0.033 17 0 "[ . 1 . 2]"
1 12 CYS 0.383 0.029 15 0 "[ . 1 . 2]"
1 13 ASN 0.147 0.029 15 0 "[ . 1 . 2]"
1 14 TYR 0.214 0.025 14 0 "[ . 1 . 2]"
1 15 ILE 0.220 0.035 11 0 "[ . 1 . 2]"
1 16 ILE 0.449 0.040 20 0 "[ . 1 . 2]"
1 17 TRP 1.981 0.040 14 0 "[ . 1 . 2]"
1 18 THR 0.878 0.040 17 0 "[ . 1 . 2]"
1 19 VAL 0.841 0.050 3 0 "[ . 1 . 2]"
1 20 CYS 0.565 0.044 15 0 "[ . 1 . 2]"
1 21 ARG 0.594 0.054 8 0 "[ . 1 . 2]"
1 22 ASP 0.832 0.054 8 0 "[ . 1 . 2]"
1 23 GLY 0.022 0.006 6 0 "[ . 1 . 2]"
1 24 CYS 0.197 0.025 6 0 "[ . 1 . 2]"
1 25 CYS 0.704 0.050 3 0 "[ . 1 . 2]"
1 26 ASN 0.430 0.040 17 0 "[ . 1 . 2]"
1 27 ILE 0.819 0.036 14 0 "[ . 1 . 2]"
1 28 SER 0.235 0.036 14 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 GLN H1 1 1 GLN HA 3.000 . 4.500 2.505 2.268 2.943 . 0 0 "[ . 1 . 2]" 1
2 1 1 GLN H1 1 1 GLN QB 3.000 . 4.500 2.629 2.061 3.413 . 0 0 "[ . 1 . 2]" 1
3 1 1 GLN H1 1 1 GLN QG 4.000 . 6.000 3.466 1.962 4.542 . 0 0 "[ . 1 . 2]" 1
4 1 1 GLN H1 1 2 LEU H 3.000 . 4.500 4.267 3.788 4.569 0.069 20 0 "[ . 1 . 2]" 1
5 1 1 GLN HA 1 1 GLN QG 3.000 . 4.500 2.448 2.043 3.323 . 0 0 "[ . 1 . 2]" 1
6 1 1 GLN HA 1 2 LEU H 2.500 . 3.000 2.340 2.145 2.646 . 0 0 "[ . 1 . 2]" 1
7 1 1 GLN HA 1 2 LEU QB 4.000 . 6.000 4.003 3.841 4.627 . 0 0 "[ . 1 . 2]" 1
8 1 1 GLN QB 1 2 LEU H 3.000 . 4.500 3.055 1.983 3.867 . 0 0 "[ . 1 . 2]" 1
9 1 1 GLN QG 1 2 LEU H 4.000 . 6.000 2.999 1.978 4.406 . 0 0 "[ . 1 . 2]" 1
10 1 1 GLN QE 1 2 LEU HA 4.000 . 6.000 5.803 5.062 6.005 0.005 7 0 "[ . 1 . 2]" 1
11 1 1 GLN QE 1 19 VAL H 4.000 . 6.000 5.995 5.888 6.025 0.025 13 0 "[ . 1 . 2]" 1
12 1 1 GLN QE 1 21 ARG H 4.000 . 6.000 5.893 5.631 6.016 0.016 8 0 "[ . 1 . 2]" 1
13 1 1 GLN QE 1 24 CYS QB 4.000 . 6.000 5.601 5.202 6.004 0.004 10 0 "[ . 1 . 2]" 1
14 1 2 LEU H 1 2 LEU HA 3.000 . 3.500 2.923 2.872 2.947 . 0 0 "[ . 1 . 2]" 1
15 1 2 LEU H 1 2 LEU MD2 4.000 . 6.000 3.691 2.933 4.854 . 0 0 "[ . 1 . 2]" 1
16 1 2 LEU H 1 2 LEU MD1 4.000 . 6.000 4.102 1.985 4.314 . 0 0 "[ . 1 . 2]" 1
17 1 2 LEU H 1 2 LEU HG 4.000 . 5.000 4.573 2.730 5.001 0.001 20 0 "[ . 1 . 2]" 1
18 1 2 LEU H 1 17 TRP HE1 4.000 . 5.500 3.560 2.340 5.173 . 0 0 "[ . 1 . 2]" 1
19 1 2 LEU H 1 17 TRP HD1 4.000 . 5.000 4.343 3.736 4.983 . 0 0 "[ . 1 . 2]" 1
20 1 2 LEU HA 1 2 LEU MD2 4.000 . 6.000 2.645 2.157 3.741 . 0 0 "[ . 1 . 2]" 1
21 1 2 LEU HA 1 2 LEU MD1 4.000 . 6.000 2.057 1.908 3.695 . 0 0 "[ . 1 . 2]" 1
22 1 2 LEU HA 1 3 CYS H 2.500 . 3.000 2.442 2.138 2.754 . 0 0 "[ . 1 . 2]" 1
23 1 2 LEU HA 1 3 CYS QB 4.000 . 6.000 3.889 3.763 4.199 . 0 0 "[ . 1 . 2]" 1
24 1 2 LEU QB 1 2 LEU MD2 3.000 . 4.500 2.167 1.988 2.334 . 0 0 "[ . 1 . 2]" 1
25 1 2 LEU QB 1 2 LEU MD1 3.000 . 4.500 2.390 2.037 2.528 . 0 0 "[ . 1 . 2]" 1
26 1 2 LEU QB 1 3 CYS H 4.000 . 6.000 2.839 2.012 4.013 . 0 0 "[ . 1 . 2]" 1
27 1 2 LEU QB 1 16 ILE MD 4.000 . 6.000 5.252 4.679 6.004 0.004 14 0 "[ . 1 . 2]" 1
28 1 2 LEU QB 1 16 ILE QG 4.000 . 6.000 5.217 4.517 6.040 0.040 20 0 "[ . 1 . 2]" 1
29 1 2 LEU QB 1 17 TRP HD1 4.000 . 6.000 3.332 2.698 4.142 . 0 0 "[ . 1 . 2]" 1
30 1 2 LEU QB 1 17 TRP HE1 4.000 . 6.000 2.042 1.798 3.552 0.002 20 0 "[ . 1 . 2]" 1
31 1 2 LEU MD2 1 3 CYS H 4.000 . 6.000 4.023 3.762 5.125 . 0 0 "[ . 1 . 2]" 1
32 1 2 LEU MD1 1 3 CYS H 4.000 . 6.000 2.089 1.813 4.285 . 0 0 "[ . 1 . 2]" 1
33 1 2 LEU MD2 1 17 TRP HE1 4.000 . 6.000 2.955 1.912 3.972 . 0 0 "[ . 1 . 2]" 1
34 1 2 LEU MD1 1 17 TRP HE1 4.000 . 6.000 4.195 1.880 4.610 . 0 0 "[ . 1 . 2]" 1
35 1 2 LEU MD2 1 17 TRP HD1 4.000 . 6.000 4.945 3.693 5.677 . 0 0 "[ . 1 . 2]" 1
36 1 2 LEU MD1 1 17 TRP HD1 4.000 . 6.000 5.302 2.054 5.781 . 0 0 "[ . 1 . 2]" 1
37 1 2 LEU MD2 1 17 TRP HE3 4.000 . 6.000 5.746 4.657 6.015 0.015 13 0 "[ . 1 . 2]" 1
38 1 2 LEU MD1 1 17 TRP HE3 4.000 . 6.000 5.893 5.362 6.023 0.023 3 0 "[ . 1 . 2]" 1
39 1 2 LEU MD2 1 17 TRP HZ2 4.000 . 6.000 2.063 1.902 2.603 . 0 0 "[ . 1 . 2]" 1
40 1 2 LEU MD1 1 17 TRP HZ2 4.000 . 6.000 3.875 3.466 4.360 . 0 0 "[ . 1 . 2]" 1
41 1 2 LEU HG 1 17 TRP HD1 4.000 . 5.000 4.813 4.265 5.023 0.023 4 0 "[ . 1 . 2]" 1
42 1 2 LEU HG 1 17 TRP HE1 4.000 . 5.000 3.179 2.473 3.793 . 0 0 "[ . 1 . 2]" 1
43 1 2 LEU HG 1 3 CYS H 4.000 . 5.000 4.009 3.573 4.541 . 0 0 "[ . 1 . 2]" 1
44 1 3 CYS H 1 3 CYS HA 3.000 . 3.500 2.902 2.870 2.948 . 0 0 "[ . 1 . 2]" 1
45 1 3 CYS H 1 3 CYS QB 3.000 . 4.500 2.638 2.154 2.851 . 0 0 "[ . 1 . 2]" 1
46 1 3 CYS HA 1 4 LEU H 2.500 . 3.000 2.389 2.182 2.578 . 0 0 "[ . 1 . 2]" 1
47 1 3 CYS HA 1 4 LEU HA 4.000 . 5.000 4.507 4.428 4.581 . 0 0 "[ . 1 . 2]" 1
48 1 3 CYS HA 1 4 LEU QB 4.000 . 6.000 4.773 4.532 4.896 . 0 0 "[ . 1 . 2]" 1
49 1 3 CYS HA 1 4 LEU HG 4.000 . 5.000 4.129 3.734 4.517 . 0 0 "[ . 1 . 2]" 1
50 1 3 CYS HA 1 24 CYS HA 4.000 . 5.000 4.443 4.003 5.025 0.025 6 0 "[ . 1 . 2]" 1
51 1 3 CYS HA 1 24 CYS QB 2.500 . 4.000 2.642 1.977 3.407 . 0 0 "[ . 1 . 2]" 1
52 1 3 CYS HA 1 25 CYS H 4.000 . 5.000 3.016 2.695 3.345 . 0 0 "[ . 1 . 2]" 1
53 1 3 CYS QB 1 4 LEU H 3.000 . 4.500 3.947 3.802 4.003 . 0 0 "[ . 1 . 2]" 1
54 1 3 CYS QB 1 24 CYS QB 3.000 . 4.500 3.468 1.919 4.094 . 0 0 "[ . 1 . 2]" 1
55 1 4 LEU H 1 4 LEU HA 3.000 . 3.500 2.899 2.880 2.939 . 0 0 "[ . 1 . 2]" 1
56 1 4 LEU H 1 4 LEU QB 3.000 . 4.500 2.654 2.417 2.724 . 0 0 "[ . 1 . 2]" 1
57 1 4 LEU H 1 5 LEU H 4.000 . 5.000 4.480 4.219 4.586 . 0 0 "[ . 1 . 2]" 1
58 1 4 LEU H 1 24 CYS HA 4.000 . 5.000 4.295 3.956 4.669 . 0 0 "[ . 1 . 2]" 1
59 1 4 LEU H 1 24 CYS QB 2.500 . 4.000 3.721 2.776 4.010 0.010 20 0 "[ . 1 . 2]" 1
60 1 4 LEU H 1 25 CYS H 4.000 . 5.000 2.259 1.999 2.674 . 0 0 "[ . 1 . 2]" 1
61 1 4 LEU H 1 25 CYS QB 4.000 . 6.000 3.100 2.737 4.228 . 0 0 "[ . 1 . 2]" 1
62 1 4 LEU HA 1 4 LEU MD1 4.000 . 6.000 3.933 3.811 4.020 . 0 0 "[ . 1 . 2]" 1
63 1 4 LEU HA 1 4 LEU MD2 4.000 . 6.000 2.361 1.967 2.648 . 0 0 "[ . 1 . 2]" 1
64 1 4 LEU HA 1 5 LEU H 2.500 . 3.000 2.252 2.138 2.721 . 0 0 "[ . 1 . 2]" 1
65 1 4 LEU HA 1 5 LEU HA 4.000 . 5.000 4.353 4.317 4.450 . 0 0 "[ . 1 . 2]" 1
66 1 4 LEU HA 1 5 LEU QB 4.000 . 6.000 4.273 4.010 4.677 . 0 0 "[ . 1 . 2]" 1
67 1 4 LEU HA 1 24 CYS HA 4.000 . 5.000 4.810 4.637 5.013 0.013 3 0 "[ . 1 . 2]" 1
68 1 4 LEU HA 1 25 CYS H 4.000 . 5.000 4.003 3.725 4.205 . 0 0 "[ . 1 . 2]" 1
69 1 4 LEU QB 1 4 LEU MD2 3.000 . 4.500 2.239 2.037 2.370 . 0 0 "[ . 1 . 2]" 1
70 1 4 LEU QB 1 4 LEU MD1 3.000 . 4.500 2.053 1.964 2.100 . 0 0 "[ . 1 . 2]" 1
71 1 4 LEU QB 1 5 LEU H 3.000 . 4.500 2.999 2.024 3.586 . 0 0 "[ . 1 . 2]" 1
72 1 4 LEU QB 1 12 CYS QB 3.000 . 4.500 3.938 3.323 4.520 0.020 11 0 "[ . 1 . 2]" 1
73 1 4 LEU QB 1 14 TYR QE 4.000 . 6.000 3.574 2.360 5.863 . 0 0 "[ . 1 . 2]" 1
74 1 4 LEU QB 1 17 TRP HE3 4.000 . 6.000 5.019 4.518 5.576 . 0 0 "[ . 1 . 2]" 1
75 1 4 LEU QB 1 24 CYS HA 4.000 . 6.000 4.676 4.492 4.813 . 0 0 "[ . 1 . 2]" 1
76 1 4 LEU QB 1 25 CYS H 3.000 . 4.500 3.238 2.689 3.475 . 0 0 "[ . 1 . 2]" 1
77 1 4 LEU QB 1 25 CYS QB 2.500 . 4.000 2.038 1.799 3.841 0.001 8 0 "[ . 1 . 2]" 1
78 1 4 LEU MD2 1 5 LEU H 3.000 . 4.500 3.980 3.685 4.144 . 0 0 "[ . 1 . 2]" 1
79 1 4 LEU MD1 1 5 LEU H 4.000 . 6.000 4.983 4.047 5.426 . 0 0 "[ . 1 . 2]" 1
80 1 4 LEU MD2 1 14 TYR QD 4.000 . 6.000 5.113 4.278 6.002 0.002 15 0 "[ . 1 . 2]" 1
81 1 4 LEU MD2 1 14 TYR QE 4.000 . 6.000 4.454 3.259 5.716 . 0 0 "[ . 1 . 2]" 1
82 1 4 LEU MD1 1 14 TYR QD 4.000 . 6.000 2.760 2.095 4.221 . 0 0 "[ . 1 . 2]" 1
83 1 4 LEU MD1 1 14 TYR QE 4.000 . 6.000 2.522 1.930 4.416 . 0 0 "[ . 1 . 2]" 1
84 1 4 LEU MD2 1 17 TRP QB 4.000 . 6.000 4.736 4.470 4.923 . 0 0 "[ . 1 . 2]" 1
85 1 4 LEU MD1 1 17 TRP QB 4.000 . 6.000 2.567 2.273 2.797 . 0 0 "[ . 1 . 2]" 1
86 1 4 LEU MD2 1 17 TRP HE1 4.000 . 6.000 4.982 4.732 5.328 . 0 0 "[ . 1 . 2]" 1
87 1 4 LEU MD1 1 17 TRP HE1 4.000 . 6.000 4.483 3.876 5.029 . 0 0 "[ . 1 . 2]" 1
88 1 4 LEU MD2 1 17 TRP HD1 4.000 . 6.000 5.663 5.263 5.987 . 0 0 "[ . 1 . 2]" 1
89 1 4 LEU MD1 1 17 TRP HD1 4.000 . 6.000 4.280 3.622 4.801 . 0 0 "[ . 1 . 2]" 1
90 1 4 LEU MD2 1 17 TRP HE3 3.000 . 4.500 4.439 4.011 4.506 0.006 15 0 "[ . 1 . 2]" 1
91 1 4 LEU MD1 1 17 TRP HE3 4.000 . 6.000 2.466 2.101 2.920 . 0 0 "[ . 1 . 2]" 1
92 1 4 LEU MD2 1 17 TRP HZ3 3.000 . 4.500 4.148 3.394 4.501 0.001 19 0 "[ . 1 . 2]" 1
93 1 4 LEU MD1 1 17 TRP HZ3 4.000 . 6.000 3.060 2.462 3.748 . 0 0 "[ . 1 . 2]" 1
94 1 4 LEU MD2 1 17 TRP HH2 3.000 . 4.500 4.067 3.295 4.506 0.006 14 0 "[ . 1 . 2]" 1
95 1 4 LEU MD1 1 17 TRP HH2 4.000 . 6.000 3.936 3.540 4.474 . 0 0 "[ . 1 . 2]" 1
96 1 4 LEU MD2 1 25 CYS H 4.000 . 6.000 4.813 4.362 5.285 . 0 0 "[ . 1 . 2]" 1
97 1 4 LEU MD1 1 25 CYS H 4.000 . 6.000 4.676 4.423 4.948 . 0 0 "[ . 1 . 2]" 1
98 1 4 LEU MD2 1 25 CYS QB 4.000 . 6.000 4.382 3.848 5.775 . 0 0 "[ . 1 . 2]" 1
99 1 4 LEU MD1 1 25 CYS QB 4.000 . 6.000 2.972 2.188 4.010 . 0 0 "[ . 1 . 2]" 1
100 1 4 LEU MD2 1 26 ASN QB 4.000 . 6.000 5.546 4.965 6.005 0.005 6 0 "[ . 1 . 2]" 1
101 1 4 LEU MD1 1 26 ASN QB 4.000 . 6.000 5.265 4.445 5.961 . 0 0 "[ . 1 . 2]" 1
102 1 4 LEU HG 1 17 TRP HD1 4.000 . 5.500 4.971 4.561 5.274 . 0 0 "[ . 1 . 2]" 1
103 1 4 LEU HG 1 17 TRP HE1 4.000 . 5.000 5.018 5.010 5.030 0.030 16 0 "[ . 1 . 2]" 1
104 1 4 LEU HG 1 25 CYS QB 4.000 . 6.000 3.400 2.507 5.030 . 0 0 "[ . 1 . 2]" 1
105 1 5 LEU H 1 5 LEU HA 3.000 . 3.500 2.753 2.646 2.877 . 0 0 "[ . 1 . 2]" 1
106 1 5 LEU H 1 5 LEU QB 3.000 . 4.500 2.255 2.081 2.601 . 0 0 "[ . 1 . 2]" 1
107 1 5 LEU H 1 5 LEU QD 4.000 . 6.000 2.942 1.924 3.748 . 0 0 "[ . 1 . 2]" 1
108 1 5 LEU H 1 6 CYS H 4.000 . 5.000 4.508 4.454 4.559 . 0 0 "[ . 1 . 2]" 1
109 1 5 LEU H 1 24 CYS HA 4.000 . 5.000 4.367 3.917 4.743 . 0 0 "[ . 1 . 2]" 1
110 1 5 LEU H 1 24 CYS QB 4.000 . 6.000 5.528 3.814 6.011 0.011 4 0 "[ . 1 . 2]" 1
111 1 5 LEU H 1 25 CYS H 4.000 . 5.000 4.572 4.214 4.852 . 0 0 "[ . 1 . 2]" 1
112 1 5 LEU HA 1 5 LEU QD 4.000 . 6.000 2.460 1.889 3.436 . 0 0 "[ . 1 . 2]" 1
113 1 5 LEU HA 1 6 CYS H 2.500 . 3.000 2.144 2.128 2.164 . 0 0 "[ . 1 . 2]" 1
114 1 5 LEU HA 1 6 CYS QB 4.000 . 6.000 4.166 4.053 4.290 . 0 0 "[ . 1 . 2]" 1
115 1 5 LEU HA 1 23 GLY QA 4.000 . 6.000 4.492 4.210 5.125 . 0 0 "[ . 1 . 2]" 1
116 1 5 LEU HA 1 24 CYS HA 2.500 . 3.000 2.733 2.343 3.004 0.004 6 0 "[ . 1 . 2]" 1
117 1 5 LEU HA 1 24 CYS QB 4.000 . 6.000 4.508 3.171 4.993 . 0 0 "[ . 1 . 2]" 1
118 1 5 LEU HA 1 25 CYS H 4.000 . 5.000 4.332 4.006 4.597 . 0 0 "[ . 1 . 2]" 1
119 1 5 LEU QB 1 6 CYS H 3.000 . 4.500 3.475 3.205 3.821 . 0 0 "[ . 1 . 2]" 1
120 1 5 LEU QB 1 24 CYS HA 4.000 . 6.000 4.727 4.308 4.943 . 0 0 "[ . 1 . 2]" 1
121 1 5 LEU QB 1 25 CYS H 4.000 . 6.000 5.684 5.450 5.881 . 0 0 "[ . 1 . 2]" 1
122 1 5 LEU QD 1 6 CYS H 4.000 . 6.000 3.377 2.215 4.232 . 0 0 "[ . 1 . 2]" 1
123 1 5 LEU QD 1 25 CYS H 4.000 . 6.000 5.419 4.825 5.904 . 0 0 "[ . 1 . 2]" 1
124 1 6 CYS H 1 6 CYS QB 3.000 . 4.500 2.819 2.563 3.046 . 0 0 "[ . 1 . 2]" 1
125 1 6 CYS H 1 7 GLN H 4.000 . 5.000 4.427 4.395 4.482 . 0 0 "[ . 1 . 2]" 1
126 1 6 CYS H 1 7 GLN QB 4.000 . 6.000 5.958 5.778 6.014 0.014 8 0 "[ . 1 . 2]" 1
127 1 6 CYS H 1 7 GLN QG 4.000 . 6.000 4.800 4.320 5.188 . 0 0 "[ . 1 . 2]" 1
128 1 6 CYS H 1 23 GLY QA 3.000 . 4.500 3.320 3.084 3.719 . 0 0 "[ . 1 . 2]" 1
129 1 6 CYS H 1 24 CYS H 4.000 . 5.000 4.083 3.818 4.371 . 0 0 "[ . 1 . 2]" 1
130 1 6 CYS H 1 24 CYS HA 2.500 . 3.000 2.663 2.331 2.976 . 0 0 "[ . 1 . 2]" 1
131 1 6 CYS H 1 24 CYS QB 4.000 . 6.000 4.610 3.996 4.945 . 0 0 "[ . 1 . 2]" 1
132 1 6 CYS H 1 25 CYS H 4.000 . 5.000 4.457 4.139 4.675 . 0 0 "[ . 1 . 2]" 1
133 1 6 CYS HA 1 7 GLN H 2.500 . 3.000 2.428 2.329 2.631 . 0 0 "[ . 1 . 2]" 1
134 1 6 CYS HA 1 7 GLN QB 4.000 . 6.000 4.492 4.322 4.612 . 0 0 "[ . 1 . 2]" 1
135 1 6 CYS HA 1 7 GLN QG 4.000 . 6.000 3.442 3.141 3.757 . 0 0 "[ . 1 . 2]" 1
136 1 6 CYS HA 1 8 THR H 4.000 . 5.000 4.592 4.129 5.015 0.015 13 0 "[ . 1 . 2]" 1
137 1 6 CYS HA 1 11 ASP H 4.000 . 5.000 4.875 4.525 5.033 0.033 17 0 "[ . 1 . 2]" 1
138 1 6 CYS HA 1 11 ASP QB 3.000 . 4.500 3.156 2.539 3.565 . 0 0 "[ . 1 . 2]" 1
139 1 6 CYS QB 1 7 GLN H 3.000 . 4.500 2.852 2.242 3.382 . 0 0 "[ . 1 . 2]" 1
140 1 6 CYS QB 1 7 GLN QG 4.000 . 6.000 4.624 4.137 5.103 . 0 0 "[ . 1 . 2]" 1
141 1 6 CYS QB 1 8 THR H 3.000 . 4.500 4.140 3.543 4.503 0.003 1 0 "[ . 1 . 2]" 1
142 1 6 CYS QB 1 8 THR MG 4.000 . 6.000 5.439 4.000 6.012 0.012 8 0 "[ . 1 . 2]" 1
143 1 6 CYS QB 1 9 SER HA 4.000 . 6.000 5.735 5.526 5.912 . 0 0 "[ . 1 . 2]" 1
144 1 6 CYS QB 1 11 ASP H 4.000 . 6.000 3.572 2.781 4.502 . 0 0 "[ . 1 . 2]" 1
145 1 6 CYS QB 1 11 ASP QB 3.000 . 4.500 3.189 1.814 4.302 . 0 0 "[ . 1 . 2]" 1
146 1 6 CYS QB 1 12 CYS H 4.000 . 6.000 4.575 3.062 5.761 . 0 0 "[ . 1 . 2]" 1
147 1 6 CYS QB 1 20 CYS QB 3.000 . 4.500 3.393 2.449 4.066 . 0 0 "[ . 1 . 2]" 1
148 1 6 CYS QB 1 20 CYS HA 4.000 . 6.000 4.078 3.539 4.737 . 0 0 "[ . 1 . 2]" 1
149 1 6 CYS QB 1 24 CYS HA 4.000 . 6.000 3.390 2.357 4.197 . 0 0 "[ . 1 . 2]" 1
150 1 6 CYS QB 1 25 CYS HA 4.000 . 6.000 3.528 3.063 4.011 . 0 0 "[ . 1 . 2]" 1
151 1 6 CYS QB 1 25 CYS QB 2.500 . 4.000 2.106 1.811 2.720 . 0 0 "[ . 1 . 2]" 1
152 1 7 GLN H 1 7 GLN HA 3.000 . 3.500 2.942 2.935 2.948 . 0 0 "[ . 1 . 2]" 1
153 1 7 GLN H 1 7 GLN QG 4.000 . 6.000 2.715 2.440 2.971 . 0 0 "[ . 1 . 2]" 1
154 1 7 GLN H 1 8 THR H 2.500 . 3.000 2.247 1.912 2.591 . 0 0 "[ . 1 . 2]" 1
155 1 7 GLN H 1 8 THR HA 4.000 . 5.000 4.811 4.608 5.007 0.007 17 0 "[ . 1 . 2]" 1
156 1 7 GLN H 1 8 THR MG 4.000 . 6.000 4.096 3.551 5.651 . 0 0 "[ . 1 . 2]" 1
157 1 7 GLN H 1 11 ASP H 4.000 . 5.000 3.894 3.663 4.244 . 0 0 "[ . 1 . 2]" 1
158 1 7 GLN H 1 11 ASP HA 4.000 . 5.000 4.926 4.572 5.022 0.022 7 0 "[ . 1 . 2]" 1
159 1 7 GLN H 1 11 ASP QB 2.500 . 4.000 2.061 1.878 2.288 . 0 0 "[ . 1 . 2]" 1
160 1 7 GLN HA 1 8 THR H 3.000 . 3.500 3.533 3.503 3.551 0.051 1 0 "[ . 1 . 2]" 1
161 1 7 GLN HA 1 8 THR HA 4.000 . 5.000 4.575 4.518 4.634 . 0 0 "[ . 1 . 2]" 1
162 1 7 GLN QB 1 8 THR H 3.000 . 4.500 2.328 1.962 2.788 . 0 0 "[ . 1 . 2]" 1
163 1 7 GLN QB 1 8 THR HA 4.000 . 6.000 4.014 3.852 4.292 . 0 0 "[ . 1 . 2]" 1
164 1 7 GLN QB 1 8 THR MG 3.000 . 4.500 2.989 2.308 4.454 . 0 0 "[ . 1 . 2]" 1
165 1 7 GLN QB 1 11 ASP H 4.000 . 6.000 5.208 4.756 6.002 0.002 11 0 "[ . 1 . 2]" 1
166 1 7 GLN QG 1 8 THR H 4.000 . 6.000 3.839 3.558 4.284 . 0 0 "[ . 1 . 2]" 1
167 1 7 GLN QG 1 8 THR MG 4.000 . 6.000 4.547 3.988 6.000 0.000 8 0 "[ . 1 . 2]" 1
168 1 7 GLN QG 1 11 ASP H 4.000 . 6.000 5.963 5.613 6.006 0.006 11 0 "[ . 1 . 2]" 1
169 1 7 GLN QG 1 11 ASP QB 3.000 . 4.500 3.488 3.256 3.657 . 0 0 "[ . 1 . 2]" 1
170 1 8 THR H 1 8 THR HA 3.000 . 3.500 2.916 2.878 2.948 . 0 0 "[ . 1 . 2]" 1
171 1 8 THR H 1 8 THR MG 4.000 . 6.000 2.384 1.968 3.799 . 0 0 "[ . 1 . 2]" 1
172 1 8 THR H 1 11 ASP H 4.000 . 5.000 3.575 2.879 4.278 . 0 0 "[ . 1 . 2]" 1
173 1 8 THR H 1 11 ASP QB 3.000 . 4.500 1.993 1.911 2.603 . 0 0 "[ . 1 . 2]" 1
174 1 8 THR MG 1 11 ASP H 4.000 . 6.000 3.906 2.126 5.164 . 0 0 "[ . 1 . 2]" 1
175 1 9 SER H 1 10 ARG H 2.500 . 3.000 2.591 2.341 2.686 . 0 0 "[ . 1 . 2]" 1
176 1 9 SER HA 1 10 ARG H 3.000 . 3.500 3.455 3.399 3.500 0.000 7 0 "[ . 1 . 2]" 1
177 1 9 SER QB 1 10 ARG H 3.000 . 4.500 3.239 2.822 3.748 . 0 0 "[ . 1 . 2]" 1
178 1 9 SER QB 1 19 VAL HA 4.000 . 6.000 4.991 4.800 5.459 . 0 0 "[ . 1 . 2]" 1
179 1 9 SER HA 1 20 CYS H 3.000 . 3.500 3.513 3.505 3.524 0.024 13 0 "[ . 1 . 2]" 1
180 1 9 SER HA 1 20 CYS QB 2.500 . 4.000 2.099 1.941 2.354 . 0 0 "[ . 1 . 2]" 1
181 1 9 SER QB 1 20 CYS H 3.000 . 4.500 4.109 3.812 4.503 0.003 18 0 "[ . 1 . 2]" 1
182 1 9 SER QB 1 20 CYS QB 3.000 . 4.500 3.704 3.402 3.980 . 0 0 "[ . 1 . 2]" 1
183 1 10 ARG HA 1 11 ASP H 2.500 . 3.000 2.515 2.379 2.659 . 0 0 "[ . 1 . 2]" 1
184 1 10 ARG HA 1 11 ASP QB 4.000 . 6.000 4.501 4.340 4.582 . 0 0 "[ . 1 . 2]" 1
185 1 10 ARG HA 1 12 CYS H 4.000 . 5.000 3.153 2.998 3.264 . 0 0 "[ . 1 . 2]" 1
186 1 10 ARG HA 1 13 ASN H 4.000 . 5.000 4.077 3.499 4.425 . 0 0 "[ . 1 . 2]" 1
187 1 10 ARG QB 1 10 ARG QD 3.000 . 4.500 2.106 1.956 2.371 . 0 0 "[ . 1 . 2]" 1
188 1 10 ARG QB 1 11 ASP H 3.000 . 4.500 3.964 3.871 4.047 . 0 0 "[ . 1 . 2]" 1
189 1 10 ARG QB 1 12 CYS H 4.000 . 6.000 3.793 3.520 4.299 . 0 0 "[ . 1 . 2]" 1
190 1 10 ARG QB 1 13 ASN H 4.000 . 6.000 3.585 3.097 4.577 . 0 0 "[ . 1 . 2]" 1
191 1 10 ARG QB 1 18 THR H 4.000 . 6.000 5.994 5.693 6.019 0.019 16 0 "[ . 1 . 2]" 1
192 1 10 ARG QG 1 11 ASP H 4.000 . 6.000 4.256 3.939 4.697 . 0 0 "[ . 1 . 2]" 1
193 1 10 ARG QG 1 12 CYS H 4.000 . 6.000 4.818 2.704 5.453 . 0 0 "[ . 1 . 2]" 1
194 1 11 ASP H 1 11 ASP HA 3.000 . 3.500 2.920 2.879 2.942 . 0 0 "[ . 1 . 2]" 1
195 1 11 ASP H 1 12 CYS H 4.000 . 5.000 2.667 2.340 2.858 . 0 0 "[ . 1 . 2]" 1
196 1 11 ASP H 1 12 CYS HA 4.000 . 5.500 4.900 4.787 5.022 . 0 0 "[ . 1 . 2]" 1
197 1 11 ASP H 1 12 CYS QB 4.000 . 6.000 4.558 4.093 4.780 . 0 0 "[ . 1 . 2]" 1
198 1 11 ASP HA 1 12 CYS H 3.000 . 3.500 3.052 2.877 3.430 . 0 0 "[ . 1 . 2]" 1
199 1 11 ASP QB 1 12 CYS H 3.000 . 4.500 3.608 3.055 3.813 . 0 0 "[ . 1 . 2]" 1
200 1 12 CYS H 1 12 CYS HA 3.000 . 3.500 2.927 2.874 2.946 . 0 0 "[ . 1 . 2]" 1
201 1 12 CYS H 1 12 CYS QB 3.000 . 4.500 2.740 2.126 3.150 . 0 0 "[ . 1 . 2]" 1
202 1 12 CYS H 1 13 ASN H 3.000 . 3.500 2.064 1.869 2.440 . 0 0 "[ . 1 . 2]" 1
203 1 12 CYS H 1 14 TYR H 4.000 . 5.000 4.143 3.883 4.681 . 0 0 "[ . 1 . 2]" 1
204 1 12 CYS H 1 14 TYR QE 4.000 . 6.000 6.002 5.912 6.025 0.025 14 0 "[ . 1 . 2]" 1
205 1 12 CYS HA 1 13 ASN H 3.000 . 3.500 3.497 3.450 3.529 0.029 15 0 "[ . 1 . 2]" 1
206 1 12 CYS HA 1 13 ASN QB 4.000 . 6.000 4.101 3.947 4.678 . 0 0 "[ . 1 . 2]" 1
207 1 12 CYS HA 1 14 TYR QD 3.000 . 4.500 4.150 2.997 4.515 0.015 19 0 "[ . 1 . 2]" 1
208 1 12 CYS HA 1 14 TYR QE 3.000 . 4.500 3.922 3.381 4.340 . 0 0 "[ . 1 . 2]" 1
209 1 12 CYS QB 1 13 ASN H 3.000 . 4.500 2.957 2.540 3.435 . 0 0 "[ . 1 . 2]" 1
210 1 12 CYS QB 1 14 TYR QD 3.000 . 4.500 2.209 1.864 2.703 . 0 0 "[ . 1 . 2]" 1
211 1 12 CYS QB 1 14 TYR QE 4.000 . 6.000 2.865 2.373 3.359 . 0 0 "[ . 1 . 2]" 1
212 1 12 CYS QB 1 25 CYS QB 3.000 . 4.500 3.145 2.102 3.731 . 0 0 "[ . 1 . 2]" 1
213 1 13 ASN H 1 13 ASN QB 3.000 . 4.500 3.072 2.882 3.341 . 0 0 "[ . 1 . 2]" 1
214 1 13 ASN H 1 14 TYR H 4.000 . 5.000 2.694 2.541 2.858 . 0 0 "[ . 1 . 2]" 1
215 1 13 ASN HA 1 14 TYR H 3.000 . 3.500 2.986 2.734 3.193 . 0 0 "[ . 1 . 2]" 1
216 1 13 ASN QB 1 14 TYR H 3.000 . 4.500 3.753 3.540 4.048 . 0 0 "[ . 1 . 2]" 1
217 1 14 TYR H 1 14 TYR HA 3.000 . 3.500 2.911 2.908 2.913 . 0 0 "[ . 1 . 2]" 1
218 1 14 TYR H 1 14 TYR QB 3.000 . 4.500 2.375 2.242 2.551 . 0 0 "[ . 1 . 2]" 1
219 1 14 TYR H 1 15 ILE H 4.000 . 5.000 4.558 4.483 4.588 . 0 0 "[ . 1 . 2]" 1
220 1 14 TYR H 1 15 ILE HA 4.000 . 5.500 5.335 5.298 5.370 . 0 0 "[ . 1 . 2]" 1
221 1 14 TYR QB 1 14 TYR QE 4.000 . 6.000 3.959 3.935 3.980 . 0 0 "[ . 1 . 2]" 1
222 1 14 TYR QB 1 15 ILE H 4.000 . 6.000 2.317 1.958 2.554 . 0 0 "[ . 1 . 2]" 1
223 1 14 TYR QB 1 16 ILE H 4.000 . 6.000 3.041 2.789 3.378 . 0 0 "[ . 1 . 2]" 1
224 1 14 TYR QB 1 17 TRP QB 3.000 . 4.500 2.033 1.881 2.325 . 0 0 "[ . 1 . 2]" 1
225 1 14 TYR QB 1 17 TRP HD1 4.000 . 6.000 5.370 5.166 5.607 . 0 0 "[ . 1 . 2]" 1
226 1 14 TYR QB 1 17 TRP HE3 3.000 . 4.500 2.757 2.001 3.118 . 0 0 "[ . 1 . 2]" 1
227 1 14 TYR QB 1 17 TRP HZ3 4.000 . 6.000 4.558 3.725 4.930 . 0 0 "[ . 1 . 2]" 1
228 1 15 ILE H 1 15 ILE HA 3.000 . 3.500 2.909 2.898 2.914 . 0 0 "[ . 1 . 2]" 1
229 1 15 ILE H 1 15 ILE HB 4.000 . 5.000 3.136 2.599 3.672 . 0 0 "[ . 1 . 2]" 1
230 1 15 ILE H 1 15 ILE QG 4.000 . 6.000 2.328 1.840 4.014 . 0 0 "[ . 1 . 2]" 1
231 1 15 ILE H 1 15 ILE MD 4.000 . 6.000 3.289 1.956 4.475 . 0 0 "[ . 1 . 2]" 1
232 1 15 ILE H 1 15 ILE MG 4.000 . 6.000 3.097 1.929 3.808 . 0 0 "[ . 1 . 2]" 1
233 1 15 ILE H 1 16 ILE H 4.000 . 5.000 2.404 2.266 2.653 . 0 0 "[ . 1 . 2]" 1
234 1 15 ILE H 1 17 TRP H 3.000 . 3.500 3.507 3.411 3.535 0.035 11 0 "[ . 1 . 2]" 1
235 1 15 ILE HA 1 15 ILE MD 4.000 . 6.000 3.669 1.988 4.182 . 0 0 "[ . 1 . 2]" 1
236 1 15 ILE HA 1 15 ILE QG 3.000 . 4.500 2.930 2.251 3.435 . 0 0 "[ . 1 . 2]" 1
237 1 15 ILE HA 1 16 ILE H 4.000 . 5.000 3.548 3.511 3.572 . 0 0 "[ . 1 . 2]" 1
238 1 15 ILE HA 1 16 ILE MD 4.000 . 6.000 4.943 4.627 5.934 . 0 0 "[ . 1 . 2]" 1
239 1 15 ILE HB 1 16 ILE H 4.000 . 5.000 3.031 1.996 3.815 . 0 0 "[ . 1 . 2]" 1
240 1 15 ILE HB 1 16 ILE MD 4.000 . 6.000 4.435 2.732 5.360 . 0 0 "[ . 1 . 2]" 1
241 1 15 ILE QG 1 17 TRP H 4.000 . 6.000 4.592 3.982 5.344 . 0 0 "[ . 1 . 2]" 1
242 1 15 ILE MG 1 16 ILE H 3.000 . 4.500 3.524 1.871 4.112 . 0 0 "[ . 1 . 2]" 1
243 1 15 ILE MG 1 16 ILE HA 4.000 . 6.000 4.501 3.403 5.438 . 0 0 "[ . 1 . 2]" 1
244 1 15 ILE MG 1 17 TRP H 4.000 . 6.000 4.772 3.919 5.120 . 0 0 "[ . 1 . 2]" 1
245 1 15 ILE MD 1 16 ILE H 4.000 . 6.000 3.687 2.486 4.760 . 0 0 "[ . 1 . 2]" 1
246 1 16 ILE H 1 16 ILE HA 3.000 . 3.500 2.908 2.897 2.912 . 0 0 "[ . 1 . 2]" 1
247 1 16 ILE H 1 16 ILE HB 4.000 . 5.000 3.460 2.708 3.694 . 0 0 "[ . 1 . 2]" 1
248 1 16 ILE H 1 16 ILE QG 4.000 . 6.000 3.059 1.950 4.110 . 0 0 "[ . 1 . 2]" 1
249 1 16 ILE H 1 16 ILE MG 4.000 . 6.000 2.421 1.967 3.213 . 0 0 "[ . 1 . 2]" 1
250 1 16 ILE H 1 16 ILE MD 4.000 . 6.000 2.310 1.811 4.173 . 0 0 "[ . 1 . 2]" 1
251 1 16 ILE H 1 17 TRP HA 4.000 . 5.500 5.117 5.049 5.178 . 0 0 "[ . 1 . 2]" 1
252 1 16 ILE H 1 27 ILE MD 4.000 . 6.000 4.630 4.191 5.206 . 0 0 "[ . 1 . 2]" 1
253 1 16 ILE HA 1 16 ILE MD 4.000 . 6.000 3.188 1.922 3.586 . 0 0 "[ . 1 . 2]" 1
254 1 16 ILE HA 1 17 TRP H 3.000 . 3.500 3.166 3.001 3.324 . 0 0 "[ . 1 . 2]" 1
255 1 16 ILE HA 1 27 ILE MD 3.000 . 4.500 2.332 1.888 2.873 . 0 0 "[ . 1 . 2]" 1
256 1 16 ILE MD 1 17 TRP H 4.000 . 6.000 3.029 2.248 4.418 . 0 0 "[ . 1 . 2]" 1
257 1 16 ILE MD 1 17 TRP HA 4.000 . 6.000 4.047 3.613 4.546 . 0 0 "[ . 1 . 2]" 1
258 1 16 ILE MD 1 17 TRP HE1 4.000 . 6.000 4.291 3.846 4.733 . 0 0 "[ . 1 . 2]" 1
259 1 16 ILE MD 1 17 TRP HD1 4.000 . 6.000 4.255 3.811 4.753 . 0 0 "[ . 1 . 2]" 1
260 1 16 ILE MD 1 17 TRP HE3 4.000 . 6.000 3.203 2.331 6.006 0.006 16 0 "[ . 1 . 2]" 1
261 1 16 ILE MD 1 27 ILE H 4.000 . 6.000 5.702 4.579 6.012 0.012 11 0 "[ . 1 . 2]" 1
262 1 16 ILE MD 1 27 ILE HA 4.000 . 6.000 5.251 3.794 5.932 . 0 0 "[ . 1 . 2]" 1
263 1 16 ILE MD 1 27 ILE HB 4.000 . 6.000 4.384 2.214 5.065 . 0 0 "[ . 1 . 2]" 1
264 1 16 ILE MD 1 27 ILE QG 4.000 . 6.000 5.125 2.191 6.001 0.001 17 0 "[ . 1 . 2]" 1
265 1 16 ILE MD 1 27 ILE MD 4.000 . 6.000 3.898 1.880 4.758 . 0 0 "[ . 1 . 2]" 1
266 1 16 ILE QG 1 17 TRP H 3.000 . 4.500 3.994 3.678 4.517 0.017 16 0 "[ . 1 . 2]" 1
267 1 16 ILE QG 1 17 TRP HA 4.000 . 6.000 4.574 4.002 5.649 . 0 0 "[ . 1 . 2]" 1
268 1 16 ILE QG 1 27 ILE MD 4.000 . 6.000 3.961 3.216 4.636 . 0 0 "[ . 1 . 2]" 1
269 1 16 ILE MG 1 17 TRP H 3.000 . 4.500 3.981 2.661 4.451 . 0 0 "[ . 1 . 2]" 1
270 1 16 ILE MG 1 17 TRP HE1 4.000 . 6.000 5.376 3.711 6.009 0.009 11 0 "[ . 1 . 2]" 1
271 1 16 ILE MG 1 17 TRP HD1 4.000 . 6.000 5.541 4.259 6.002 0.002 1 0 "[ . 1 . 2]" 1
272 1 16 ILE MG 1 17 TRP HE3 4.000 . 6.000 5.062 2.592 6.039 0.039 4 0 "[ . 1 . 2]" 1
273 1 17 TRP H 1 17 TRP HA 3.000 . 3.000 2.906 2.882 2.919 . 0 0 "[ . 1 . 2]" 1
274 1 17 TRP H 1 18 THR H 3.000 . 3.500 3.515 3.471 3.540 0.040 14 0 "[ . 1 . 2]" 1
275 1 17 TRP HA 1 17 TRP HD1 4.000 . 5.000 2.341 2.190 2.597 . 0 0 "[ . 1 . 2]" 1
276 1 17 TRP HA 1 18 THR H 2.500 . 3.000 2.266 2.229 2.304 . 0 0 "[ . 1 . 2]" 1
277 1 17 TRP HA 1 19 VAL H 4.000 . 5.000 3.393 3.347 3.445 . 0 0 "[ . 1 . 2]" 1
278 1 17 TRP HA 1 26 ASN H 4.000 . 5.000 4.161 3.745 4.396 . 0 0 "[ . 1 . 2]" 1
279 1 17 TRP HA 1 26 ASN HA 4.000 . 5.000 3.403 3.278 3.520 . 0 0 "[ . 1 . 2]" 1
280 1 17 TRP HA 1 27 ILE H 4.000 . 5.000 3.593 3.442 3.807 . 0 0 "[ . 1 . 2]" 1
281 1 17 TRP HA 1 27 ILE HA 2.500 . 3.000 2.544 2.282 2.802 . 0 0 "[ . 1 . 2]" 1
282 1 17 TRP HA 1 27 ILE HB 3.000 . 3.500 3.485 3.271 3.532 0.032 7 0 "[ . 1 . 2]" 1
283 1 17 TRP QB 1 17 TRP HD1 3.000 . 4.500 2.967 2.842 3.039 . 0 0 "[ . 1 . 2]" 1
284 1 17 TRP QB 1 18 THR H 3.000 . 4.500 3.776 3.722 3.816 . 0 0 "[ . 1 . 2]" 1
285 1 17 TRP QB 1 18 THR HA 4.000 . 6.000 4.264 4.231 4.300 . 0 0 "[ . 1 . 2]" 1
286 1 17 TRP QB 1 19 VAL H 4.000 . 6.000 4.504 4.379 4.661 . 0 0 "[ . 1 . 2]" 1
287 1 17 TRP QB 1 25 CYS QB 3.000 . 4.500 3.280 2.174 4.109 . 0 0 "[ . 1 . 2]" 1
288 1 17 TRP QB 1 26 ASN H 4.000 . 6.000 3.767 3.073 4.287 . 0 0 "[ . 1 . 2]" 1
289 1 17 TRP QB 1 26 ASN HA 3.000 . 4.500 3.177 2.600 3.637 . 0 0 "[ . 1 . 2]" 1
290 1 17 TRP QB 1 26 ASN QB 4.000 . 6.000 4.752 4.294 5.151 . 0 0 "[ . 1 . 2]" 1
291 1 17 TRP QB 1 27 ILE H 4.000 . 6.000 4.726 4.346 5.151 . 0 0 "[ . 1 . 2]" 1
292 1 17 TRP QB 1 27 ILE HA 4.000 . 6.000 4.609 4.319 4.862 . 0 0 "[ . 1 . 2]" 1
293 1 17 TRP HE1 1 26 ASN HA 4.000 . 5.000 3.646 3.443 3.972 . 0 0 "[ . 1 . 2]" 1
294 1 17 TRP HE1 1 27 ILE HA 4.000 . 5.500 5.514 5.503 5.525 0.025 2 0 "[ . 1 . 2]" 1
295 1 17 TRP HE1 1 27 ILE HB 4.000 . 5.500 3.970 3.803 4.041 . 0 0 "[ . 1 . 2]" 1
296 1 17 TRP HE1 1 27 ILE H 4.000 . 5.500 3.717 3.438 3.918 . 0 0 "[ . 1 . 2]" 1
297 1 17 TRP HE1 1 27 ILE QG 4.000 . 6.000 5.846 5.548 6.001 0.001 1 0 "[ . 1 . 2]" 1
298 1 17 TRP HE1 1 27 ILE MG 4.000 . 6.000 3.895 3.575 4.198 . 0 0 "[ . 1 . 2]" 1
299 1 17 TRP HD1 1 25 CYS QB 4.000 . 6.000 5.399 4.648 6.026 0.026 15 0 "[ . 1 . 2]" 1
300 1 17 TRP HD1 1 26 ASN H 4.000 . 5.500 4.299 4.126 4.537 . 0 0 "[ . 1 . 2]" 1
301 1 17 TRP HD1 1 26 ASN HA 2.500 . 3.000 1.972 1.874 2.083 . 0 0 "[ . 1 . 2]" 1
302 1 17 TRP HD1 1 26 ASN QB 3.000 . 4.500 3.353 3.115 3.569 . 0 0 "[ . 1 . 2]" 1
303 1 17 TRP HD1 1 27 ILE H 2.500 . 3.000 2.288 2.136 2.624 . 0 0 "[ . 1 . 2]" 1
304 1 17 TRP HD1 1 27 ILE HA 4.000 . 5.000 3.416 3.338 3.517 . 0 0 "[ . 1 . 2]" 1
305 1 17 TRP HD1 1 27 ILE HB 4.000 . 5.000 3.026 2.931 3.143 . 0 0 "[ . 1 . 2]" 1
306 1 17 TRP HD1 1 27 ILE QG 4.000 . 6.000 4.925 4.735 5.069 . 0 0 "[ . 1 . 2]" 1
307 1 17 TRP HD1 1 27 ILE MG 4.000 . 6.000 3.567 3.300 3.829 . 0 0 "[ . 1 . 2]" 1
308 1 17 TRP HD1 1 27 ILE MD 4.000 . 6.000 4.291 4.102 4.562 . 0 0 "[ . 1 . 2]" 1
309 1 18 THR H 1 18 THR HA 3.000 . 3.500 2.947 2.944 2.949 . 0 0 "[ . 1 . 2]" 1
310 1 18 THR H 1 18 THR MG 4.000 . 6.000 2.891 2.020 3.932 . 0 0 "[ . 1 . 2]" 1
311 1 18 THR H 1 26 ASN H 4.000 . 5.000 4.476 4.151 4.680 . 0 0 "[ . 1 . 2]" 1
312 1 18 THR H 1 19 VAL H 2.500 . 3.000 1.913 1.856 2.003 . 0 0 "[ . 1 . 2]" 1
313 1 18 THR H 1 19 VAL HA 4.000 . 5.000 4.623 4.568 4.720 . 0 0 "[ . 1 . 2]" 1
314 1 18 THR H 1 19 VAL HB 4.000 . 5.000 4.284 4.221 4.401 . 0 0 "[ . 1 . 2]" 1
315 1 18 THR H 1 19 VAL MG2 4.000 . 6.000 3.197 3.100 3.410 . 0 0 "[ . 1 . 2]" 1
316 1 18 THR H 1 19 VAL MG1 4.000 . 6.000 5.314 5.264 5.407 . 0 0 "[ . 1 . 2]" 1
317 1 18 THR H 1 26 ASN HA 4.000 . 5.000 5.006 4.899 5.040 0.040 17 0 "[ . 1 . 2]" 1
318 1 18 THR H 1 26 ASN QB 4.000 . 6.000 5.693 5.512 5.871 . 0 0 "[ . 1 . 2]" 1
319 1 18 THR H 1 27 ILE H 4.000 . 5.000 4.859 4.740 4.976 . 0 0 "[ . 1 . 2]" 1
320 1 18 THR H 1 27 ILE HA 4.000 . 5.000 2.633 2.461 2.815 . 0 0 "[ . 1 . 2]" 1
321 1 18 THR H 1 27 ILE MG 4.000 . 6.000 5.334 5.204 5.457 . 0 0 "[ . 1 . 2]" 1
322 1 18 THR H 1 27 ILE MD 4.000 . 6.000 3.708 3.126 4.998 . 0 0 "[ . 1 . 2]" 1
323 1 18 THR HA 1 19 VAL H 3.000 . 3.500 3.414 3.379 3.445 . 0 0 "[ . 1 . 2]" 1
324 1 18 THR MG 1 19 VAL H 3.000 . 4.500 3.534 2.359 4.311 . 0 0 "[ . 1 . 2]" 1
325 1 19 VAL H 1 19 VAL HA 3.000 . 3.500 2.910 2.905 2.912 . 0 0 "[ . 1 . 2]" 1
326 1 19 VAL H 1 19 VAL HB 3.000 . 3.500 2.601 2.580 2.621 . 0 0 "[ . 1 . 2]" 1
327 1 19 VAL H 1 20 CYS H 4.000 . 5.000 4.234 4.170 4.411 . 0 0 "[ . 1 . 2]" 1
328 1 19 VAL H 1 25 CYS HA 4.000 . 5.000 5.032 5.012 5.050 0.050 3 0 "[ . 1 . 2]" 1
329 1 19 VAL H 1 25 CYS QB 4.000 . 6.000 5.762 4.870 6.012 0.012 7 0 "[ . 1 . 2]" 1
330 1 19 VAL H 1 26 ASN H 3.000 . 3.500 3.417 3.216 3.520 0.020 15 0 "[ . 1 . 2]" 1
331 1 19 VAL H 1 26 ASN QB 4.000 . 6.000 5.066 4.807 5.237 . 0 0 "[ . 1 . 2]" 1
332 1 19 VAL H 1 27 ILE H 4.000 . 5.500 4.759 4.609 4.855 . 0 0 "[ . 1 . 2]" 1
333 1 19 VAL H 1 27 ILE HA 4.000 . 5.000 3.109 3.006 3.303 . 0 0 "[ . 1 . 2]" 1
334 1 19 VAL H 1 28 SER H 4.000 . 5.500 5.017 4.755 5.392 . 0 0 "[ . 1 . 2]" 1
335 1 19 VAL HA 1 19 VAL HB 3.000 . 3.500 3.020 3.018 3.022 . 0 0 "[ . 1 . 2]" 1
336 1 19 VAL HA 1 20 CYS H 2.500 . 3.000 2.188 2.163 2.203 . 0 0 "[ . 1 . 2]" 1
337 1 19 VAL HA 1 20 CYS QB 4.000 . 6.000 4.250 4.168 4.359 . 0 0 "[ . 1 . 2]" 1
338 1 19 VAL HA 1 26 ASN H 4.000 . 5.000 4.603 4.513 4.678 . 0 0 "[ . 1 . 2]" 1
339 1 19 VAL HB 1 20 CYS H 4.000 . 5.000 4.364 4.238 4.399 . 0 0 "[ . 1 . 2]" 1
340 1 19 VAL HB 1 26 ASN H 4.000 . 5.000 3.587 3.454 3.716 . 0 0 "[ . 1 . 2]" 1
341 1 19 VAL HB 1 26 ASN HA 4.000 . 5.500 5.028 4.898 5.251 . 0 0 "[ . 1 . 2]" 1
342 1 19 VAL HB 1 26 ASN QB 4.000 . 6.000 4.171 3.836 4.411 . 0 0 "[ . 1 . 2]" 1
343 1 19 VAL HB 1 26 ASN QD 4.000 . 6.000 3.346 1.935 5.062 . 0 0 "[ . 1 . 2]" 1
344 1 19 VAL HB 1 27 ILE HA 4.000 . 5.000 3.887 3.574 4.321 . 0 0 "[ . 1 . 2]" 1
345 1 19 VAL HB 1 28 SER H 4.000 . 5.000 3.597 3.331 3.979 . 0 0 "[ . 1 . 2]" 1
346 1 19 VAL MG2 1 20 CYS H 4.000 . 6.000 4.269 4.205 4.295 . 0 0 "[ . 1 . 2]" 1
347 1 19 VAL MG1 1 20 CYS H 3.000 . 4.500 3.155 2.705 3.324 . 0 0 "[ . 1 . 2]" 1
348 1 19 VAL MG2 1 26 ASN H 4.000 . 6.000 4.674 4.608 4.789 . 0 0 "[ . 1 . 2]" 1
349 1 19 VAL MG1 1 26 ASN H 4.000 . 6.000 4.304 4.205 4.523 . 0 0 "[ . 1 . 2]" 1
350 1 19 VAL MG2 1 27 ILE H 4.000 . 6.000 4.754 4.603 4.913 . 0 0 "[ . 1 . 2]" 1
351 1 19 VAL MG1 1 27 ILE H 4.000 . 6.000 5.569 5.318 5.797 . 0 0 "[ . 1 . 2]" 1
352 1 19 VAL MG2 1 27 ILE HA 4.000 . 6.000 3.112 2.698 3.442 . 0 0 "[ . 1 . 2]" 1
353 1 19 VAL MG1 1 27 ILE HA 4.000 . 6.000 5.197 4.884 5.578 . 0 0 "[ . 1 . 2]" 1
354 1 19 VAL MG2 1 28 SER H 4.000 . 6.000 3.882 3.696 4.155 . 0 0 "[ . 1 . 2]" 1
355 1 19 VAL MG1 1 28 SER H 4.000 . 6.000 4.400 4.138 4.683 . 0 0 "[ . 1 . 2]" 1
356 1 19 VAL MG2 1 28 SER HA 3.000 . 4.500 2.575 1.945 4.378 . 0 0 "[ . 1 . 2]" 1
357 1 19 VAL MG1 1 28 SER HA 3.000 . 4.500 3.011 2.330 4.350 . 0 0 "[ . 1 . 2]" 1
358 1 20 CYS H 1 20 CYS HA 3.000 . 3.500 2.898 2.882 2.905 . 0 0 "[ . 1 . 2]" 1
359 1 20 CYS H 1 20 CYS QB 3.000 . 4.500 2.215 2.137 2.301 . 0 0 "[ . 1 . 2]" 1
360 1 20 CYS H 1 21 ARG H 4.000 . 5.000 4.496 4.461 4.532 . 0 0 "[ . 1 . 2]" 1
361 1 20 CYS H 1 25 CYS HA 4.000 . 5.000 4.348 4.133 4.495 . 0 0 "[ . 1 . 2]" 1
362 1 20 CYS H 1 26 ASN H 4.000 . 5.500 4.419 4.208 4.580 . 0 0 "[ . 1 . 2]" 1
363 1 20 CYS HA 1 21 ARG H 2.500 . 3.000 2.133 2.122 2.152 . 0 0 "[ . 1 . 2]" 1
364 1 20 CYS HA 1 21 ARG QB 4.000 . 6.000 4.061 3.926 4.511 . 0 0 "[ . 1 . 2]" 1
365 1 20 CYS HA 1 24 CYS H 4.000 . 5.000 4.443 4.360 4.570 . 0 0 "[ . 1 . 2]" 1
366 1 20 CYS HA 1 25 CYS HA 2.500 . 3.000 1.923 1.804 2.069 . 0 0 "[ . 1 . 2]" 1
367 1 20 CYS HA 1 25 CYS QB 4.000 . 6.000 3.790 3.202 4.186 . 0 0 "[ . 1 . 2]" 1
368 1 20 CYS HA 1 25 CYS H 4.000 . 5.000 4.382 4.214 4.520 . 0 0 "[ . 1 . 2]" 1
369 1 20 CYS HA 1 26 ASN H 3.000 . 3.500 2.957 2.627 3.185 . 0 0 "[ . 1 . 2]" 1
370 1 20 CYS QB 1 21 ARG H 3.000 . 4.500 3.221 3.028 3.363 . 0 0 "[ . 1 . 2]" 1
371 1 20 CYS QB 1 22 ASP H 4.000 . 6.000 6.000 5.921 6.044 0.044 15 0 "[ . 1 . 2]" 1
372 1 20 CYS QB 1 25 CYS HA 4.000 . 6.000 3.733 3.415 3.998 . 0 0 "[ . 1 . 2]" 1
373 1 21 ARG H 1 21 ARG QB 3.000 . 4.500 2.411 2.250 2.789 . 0 0 "[ . 1 . 2]" 1
374 1 21 ARG H 1 21 ARG QG 4.000 . 6.000 3.659 2.286 4.143 . 0 0 "[ . 1 . 2]" 1
375 1 21 ARG H 1 22 ASP H 4.000 . 5.000 4.247 4.123 4.286 . 0 0 "[ . 1 . 2]" 1
376 1 21 ARG H 1 22 ASP HA 4.000 . 5.500 5.526 5.504 5.554 0.054 8 0 "[ . 1 . 2]" 1
377 1 21 ARG H 1 23 GLY H 4.000 . 5.000 4.936 4.744 5.006 0.006 6 0 "[ . 1 . 2]" 1
378 1 21 ARG H 1 24 CYS H 3.000 . 3.500 2.989 2.832 3.090 . 0 0 "[ . 1 . 2]" 1
379 1 21 ARG H 1 24 CYS HA 4.000 . 5.000 4.445 4.276 4.576 . 0 0 "[ . 1 . 2]" 1
380 1 21 ARG H 1 24 CYS QB 4.000 . 6.000 3.283 2.797 4.142 . 0 0 "[ . 1 . 2]" 1
381 1 21 ARG H 1 25 CYS H 4.000 . 5.000 4.284 4.148 4.515 . 0 0 "[ . 1 . 2]" 1
382 1 21 ARG H 1 25 CYS HA 3.000 . 3.500 3.173 2.992 3.332 . 0 0 "[ . 1 . 2]" 1
383 1 21 ARG H 1 25 CYS QB 4.000 . 6.000 4.822 4.482 5.059 . 0 0 "[ . 1 . 2]" 1
384 1 21 ARG H 1 26 ASN H 4.000 . 5.000 4.138 3.840 4.357 . 0 0 "[ . 1 . 2]" 1
385 1 21 ARG H 1 26 ASN QB 4.000 . 6.000 5.159 4.649 5.703 . 0 0 "[ . 1 . 2]" 1
386 1 21 ARG H 1 26 ASN QD 4.000 . 6.000 3.803 2.485 5.153 . 0 0 "[ . 1 . 2]" 1
387 1 21 ARG H 1 21 ARG QD 4.000 . 6.000 4.407 3.568 4.902 . 0 0 "[ . 1 . 2]" 1
388 1 21 ARG HA 1 22 ASP H 2.500 . 3.000 2.898 2.845 3.009 0.009 3 0 "[ . 1 . 2]" 1
389 1 21 ARG HA 1 22 ASP QB 4.000 . 6.000 4.856 4.643 5.112 . 0 0 "[ . 1 . 2]" 1
390 1 21 ARG HA 1 23 GLY H 4.000 . 5.000 4.848 4.773 4.914 . 0 0 "[ . 1 . 2]" 1
391 1 21 ARG QB 1 21 ARG HE 4.000 . 6.000 3.679 2.299 4.251 . 0 0 "[ . 1 . 2]" 1
392 1 21 ARG QB 1 22 ASP H 3.000 . 4.500 2.049 1.859 2.215 . 0 0 "[ . 1 . 2]" 1
393 1 21 ARG QB 1 23 GLY H 4.000 . 6.000 4.863 4.708 5.299 . 0 0 "[ . 1 . 2]" 1
394 1 21 ARG QB 1 24 CYS H 4.000 . 6.000 3.568 3.377 4.298 . 0 0 "[ . 1 . 2]" 1
395 1 21 ARG QB 1 24 CYS QB 4.000 . 6.000 2.934 2.435 4.252 . 0 0 "[ . 1 . 2]" 1
396 1 21 ARG QB 1 25 CYS HA 4.000 . 6.000 4.799 4.487 5.386 . 0 0 "[ . 1 . 2]" 1
397 1 21 ARG QB 1 26 ASN H 4.000 . 6.000 4.964 4.519 5.794 . 0 0 "[ . 1 . 2]" 1
398 1 21 ARG QB 1 26 ASN QD 4.000 . 6.000 2.790 1.838 4.197 . 0 0 "[ . 1 . 2]" 1
399 1 21 ARG QG 1 22 ASP H 3.000 . 4.500 2.518 1.963 3.973 . 0 0 "[ . 1 . 2]" 1
400 1 22 ASP H 1 22 ASP HA 3.000 . 3.500 2.749 2.707 2.774 . 0 0 "[ . 1 . 2]" 1
401 1 22 ASP H 1 22 ASP QB 3.000 . 4.500 2.247 2.097 2.571 . 0 0 "[ . 1 . 2]" 1
402 1 22 ASP H 1 23 GLY H 4.000 . 5.000 4.122 4.069 4.151 . 0 0 "[ . 1 . 2]" 1
403 1 22 ASP HA 1 23 GLY H 2.500 . 3.000 2.269 2.253 2.303 . 0 0 "[ . 1 . 2]" 1
404 1 22 ASP QB 1 23 GLY H 4.000 . 6.000 3.864 3.770 4.004 . 0 0 "[ . 1 . 2]" 1
405 1 23 GLY H 1 24 CYS H 3.000 . 3.500 2.724 2.597 2.872 . 0 0 "[ . 1 . 2]" 1
406 1 23 GLY QA 1 24 CYS H 2.500 . 4.000 2.861 2.817 2.900 . 0 0 "[ . 1 . 2]" 1
407 1 23 GLY QA 1 24 CYS QB 4.000 . 6.000 4.261 4.125 4.348 . 0 0 "[ . 1 . 2]" 1
408 1 24 CYS H 1 24 CYS HA 3.000 . 3.500 2.942 2.923 2.949 . 0 0 "[ . 1 . 2]" 1
409 1 24 CYS H 1 24 CYS QB 3.000 . 4.500 2.617 2.433 3.210 . 0 0 "[ . 1 . 2]" 1
410 1 24 CYS H 1 25 CYS H 4.000 . 5.000 4.456 4.423 4.475 . 0 0 "[ . 1 . 2]" 1
411 1 24 CYS H 1 25 CYS HA 4.000 . 5.000 4.894 4.774 4.963 . 0 0 "[ . 1 . 2]" 1
412 1 24 CYS HA 1 25 CYS H 2.500 . 3.000 2.423 2.359 2.509 . 0 0 "[ . 1 . 2]" 1
413 1 24 CYS HA 1 25 CYS QB 4.000 . 6.000 3.910 3.829 4.090 . 0 0 "[ . 1 . 2]" 1
414 1 24 CYS QB 1 25 CYS H 3.000 . 4.500 2.496 2.075 2.669 . 0 0 "[ . 1 . 2]" 1
415 1 25 CYS H 1 25 CYS HA 3.000 . 3.500 2.946 2.934 2.955 . 0 0 "[ . 1 . 2]" 1
416 1 25 CYS H 1 25 CYS QB 3.000 . 4.500 2.534 2.329 2.788 . 0 0 "[ . 1 . 2]" 1
417 1 25 CYS H 1 26 ASN H 4.000 . 5.000 4.323 4.159 4.497 . 0 0 "[ . 1 . 2]" 1
418 1 25 CYS H 1 26 ASN HA 4.000 . 5.500 5.027 4.873 5.150 . 0 0 "[ . 1 . 2]" 1
419 1 25 CYS HA 1 26 ASN H 2.500 . 3.000 2.170 2.140 2.274 . 0 0 "[ . 1 . 2]" 1
420 1 25 CYS QB 1 26 ASN H 3.000 . 4.500 3.611 3.070 3.835 . 0 0 "[ . 1 . 2]" 1
421 1 26 ASN H 1 26 ASN HA 3.000 . 3.500 2.896 2.867 2.934 . 0 0 "[ . 1 . 2]" 1
422 1 26 ASN H 1 26 ASN QB 3.000 . 4.500 3.246 3.055 3.357 . 0 0 "[ . 1 . 2]" 1
423 1 26 ASN H 1 26 ASN QD 4.000 . 6.000 3.462 2.781 4.220 . 0 0 "[ . 1 . 2]" 1
424 1 26 ASN H 1 27 ILE H 4.000 . 5.000 4.374 4.347 4.398 . 0 0 "[ . 1 . 2]" 1
425 1 26 ASN HA 1 27 ILE H 2.500 . 3.000 2.583 2.463 2.676 . 0 0 "[ . 1 . 2]" 1
426 1 26 ASN HA 1 27 ILE HB 4.000 . 5.000 4.579 4.529 4.638 . 0 0 "[ . 1 . 2]" 1
427 1 26 ASN HA 1 27 ILE MG 4.000 . 6.000 4.219 4.109 4.335 . 0 0 "[ . 1 . 2]" 1
428 1 26 ASN HA 1 27 ILE MD 4.000 . 6.000 5.631 5.416 6.001 0.001 17 0 "[ . 1 . 2]" 1
429 1 26 ASN QB 1 27 ILE H 3.000 . 4.500 2.048 1.898 2.242 . 0 0 "[ . 1 . 2]" 1
430 1 27 ILE H 1 27 ILE HA 3.000 . 3.500 2.884 2.872 2.908 . 0 0 "[ . 1 . 2]" 1
431 1 27 ILE H 1 27 ILE HB 3.000 . 4.000 2.671 2.628 2.739 . 0 0 "[ . 1 . 2]" 1
432 1 27 ILE H 1 27 ILE HG12 4.000 . 5.000 4.662 4.534 4.735 . 0 0 "[ . 1 . 2]" 1
433 1 27 ILE H 1 27 ILE HG13 4.000 . 5.000 4.435 4.408 4.463 . 0 0 "[ . 1 . 2]" 1
434 1 27 ILE H 1 27 ILE MD 4.000 . 6.000 4.221 4.085 4.417 . 0 0 "[ . 1 . 2]" 1
435 1 27 ILE H 1 27 ILE MG 4.000 . 6.000 1.972 1.955 2.004 . 0 0 "[ . 1 . 2]" 1
436 1 27 ILE H 1 28 SER H 2.500 . 3.000 2.391 2.270 2.486 . 0 0 "[ . 1 . 2]" 1
437 1 27 ILE HA 1 27 ILE MD 4.000 . 6.000 2.478 1.973 3.502 . 0 0 "[ . 1 . 2]" 1
438 1 27 ILE HA 1 28 SER H 3.000 . 3.500 3.511 3.493 3.536 0.036 14 0 "[ . 1 . 2]" 1
439 1 27 ILE HB 1 27 ILE MD 3.000 . 4.500 2.262 2.060 2.413 . 0 0 "[ . 1 . 2]" 1
440 1 27 ILE HB 1 28 SER H 4.000 . 5.000 3.943 3.816 4.025 . 0 0 "[ . 1 . 2]" 1
441 1 27 ILE MD 1 28 SER H 4.000 . 6.000 4.702 4.496 4.989 . 0 0 "[ . 1 . 2]" 1
442 1 27 ILE QG 1 27 ILE MG 3.000 . 4.500 2.095 1.982 2.160 . 0 0 "[ . 1 . 2]" 1
443 1 27 ILE MD 1 27 ILE MG 2.500 . 4.000 3.046 2.472 3.256 . 0 0 "[ . 1 . 2]" 1
444 1 27 ILE MG 1 28 SER H 3.000 . 4.500 2.048 1.888 2.249 . 0 0 "[ . 1 . 2]" 1
445 1 27 ILE QG 1 28 SER H 4.000 . 6.000 3.783 3.650 3.873 . 0 0 "[ . 1 . 2]" 1
446 1 28 SER H 1 28 SER HA 3.000 . 3.500 2.732 2.274 2.946 . 0 0 "[ . 1 . 2]" 1
447 1 28 SER H 1 28 SER QB 3.000 . 4.500 2.987 2.242 3.428 . 0 0 "[ . 1 . 2]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 14
_Distance_constraint_stats_list.Viol_count 111
_Distance_constraint_stats_list.Viol_total 35.254
_Distance_constraint_stats_list.Viol_max 0.041
_Distance_constraint_stats_list.Viol_rms 0.0099
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0063
_Distance_constraint_stats_list.Viol_average_violations_only 0.0159
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 4 LEU 0.554 0.032 1 0 "[ . 1 . 2]"
1 6 CYS 0.356 0.031 9 0 "[ . 1 . 2]"
1 19 VAL 0.103 0.014 10 0 "[ . 1 . 2]"
1 21 ARG 0.749 0.041 13 0 "[ . 1 . 2]"
1 23 GLY 0.356 0.031 9 0 "[ . 1 . 2]"
1 24 CYS 0.749 0.041 13 0 "[ . 1 . 2]"
1 25 CYS 0.554 0.032 1 0 "[ . 1 . 2]"
1 26 ASN 0.103 0.014 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 4 LEU H 1 25 CYS O 2.000 . 2.000 1.988 1.791 2.030 0.030 19 0 "[ . 1 . 2]" 2
2 1 4 LEU N 1 25 CYS O 3.000 . 3.000 2.936 2.722 3.006 0.006 8 0 "[ . 1 . 2]" 2
3 1 6 CYS H 1 23 GLY O 2.000 . 2.000 2.018 2.009 2.031 0.031 9 0 "[ . 1 . 2]" 2
4 1 6 CYS N 1 23 GLY O 3.000 . 3.000 2.971 2.917 2.996 . 0 0 "[ . 1 . 2]" 2
5 1 19 VAL H 1 26 ASN O 2.000 . 2.000 1.846 1.793 1.928 0.007 20 0 "[ . 1 . 2]" 2
6 1 19 VAL N 1 26 ASN O 3.000 . 3.000 2.623 2.569 2.735 . 0 0 "[ . 1 . 2]" 2
7 1 21 ARG H 1 24 CYS O 2.000 . 2.000 1.871 1.783 2.018 0.018 7 0 "[ . 1 . 2]" 2
8 1 21 ARG N 1 24 CYS O 3.000 . 3.000 2.622 2.550 2.746 . 0 0 "[ . 1 . 2]" 2
9 1 21 ARG O 1 24 CYS H 2.000 . 2.000 2.029 2.020 2.041 0.041 13 0 "[ . 1 . 2]" 2
10 1 21 ARG O 1 24 CYS N 3.000 . 3.000 2.986 2.967 3.001 0.001 6 0 "[ . 1 . 2]" 2
11 1 4 LEU O 1 25 CYS H 2.000 . 2.000 2.005 1.857 2.032 0.032 1 0 "[ . 1 . 2]" 2
12 1 4 LEU O 1 25 CYS N 3.000 . 3.000 2.527 2.420 2.870 . 0 0 "[ . 1 . 2]" 2
13 1 19 VAL O 1 26 ASN H 2.000 . 2.000 1.863 1.786 2.003 0.014 10 0 "[ . 1 . 2]" 2
14 1 19 VAL O 1 26 ASN N 3.000 . 3.000 2.712 2.541 2.818 . 0 0 "[ . 1 . 2]" 2
stop_
save_
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