NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
487380 |
2kp0   |
16540 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2kp0
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 360
_Distance_constraint_stats_list.Viol_count 190
_Distance_constraint_stats_list.Viol_total 86.662
_Distance_constraint_stats_list.Viol_max 0.080
_Distance_constraint_stats_list.Viol_rms 0.0034
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0004
_Distance_constraint_stats_list.Viol_average_violations_only 0.0182
_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 ALA 0.096 0.069 16 0 "[ . 1 . 2 .]"
1 2 CYS 0.312 0.069 16 0 "[ . 1 . 2 .]"
1 3 ASN 0.066 0.039 13 0 "[ . 1 . 2 .]"
1 4 ASP 0.111 0.040 2 0 "[ . 1 . 2 .]"
1 5 ARG 0.019 0.011 20 0 "[ . 1 . 2 .]"
1 6 ASP 0.047 0.038 23 0 "[ . 1 . 2 .]"
1 7 CYS 0.209 0.058 1 0 "[ . 1 . 2 .]"
1 8 SER 0.238 0.029 23 0 "[ . 1 . 2 .]"
1 9 LEU 0.043 0.016 8 0 "[ . 1 . 2 .]"
1 10 ASP 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 11 CYS 0.335 0.069 17 0 "[ . 1 . 2 .]"
1 12 ILE 0.118 0.018 24 0 "[ . 1 . 2 .]"
1 13 MET 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 14 LYS 0.178 0.023 4 0 "[ . 1 . 2 .]"
1 15 GLY 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 16 TYR 1.123 0.080 14 0 "[ . 1 . 2 .]"
1 17 ASN 0.079 0.027 17 0 "[ . 1 . 2 .]"
1 18 PHE 0.393 0.058 17 0 "[ . 1 . 2 .]"
1 19 GLY 0.030 0.018 19 0 "[ . 1 . 2 .]"
1 20 LYS 0.035 0.012 4 0 "[ . 1 . 2 .]"
1 21 CYS 0.138 0.040 2 0 "[ . 1 . 2 .]"
1 22 VAL 0.101 0.035 3 0 "[ . 1 . 2 .]"
1 23 ARG 0.131 0.045 5 0 "[ . 1 . 2 .]"
1 24 GLY 0.144 0.045 5 0 "[ . 1 . 2 .]"
1 25 SER 0.091 0.027 5 0 "[ . 1 . 2 .]"
1 26 CYS 0.357 0.058 1 0 "[ . 1 . 2 .]"
1 27 GLN 0.126 0.025 15 0 "[ . 1 . 2 .]"
1 28 CYS 0.367 0.069 17 0 "[ . 1 . 2 .]"
1 29 ARG 0.413 0.031 21 0 "[ . 1 . 2 .]"
1 30 ARG 0.027 0.010 12 0 "[ . 1 . 2 .]"
1 31 THR 0.096 0.058 17 0 "[ . 1 . 2 .]"
1 32 SER 0.029 0.016 13 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 ALA HA 1 2 CYS H 2.650 . 3.500 2.718 2.210 3.569 0.069 16 0 "[ . 1 . 2 .]" 1
2 1 1 ALA MB 1 2 CYS H 3.650 . 5.500 2.990 1.847 3.732 . 0 0 "[ . 1 . 2 .]" 1
3 1 2 CYS H 1 2 CYS HB3 3.400 . 5.000 2.464 2.201 2.824 . 0 0 "[ . 1 . 2 .]" 1
4 1 2 CYS H 1 2 CYS HB2 3.400 . 5.000 3.335 2.598 3.664 . 0 0 "[ . 1 . 2 .]" 1
5 1 2 CYS HB3 1 24 GLY HA2 3.400 . 5.000 3.402 2.104 4.341 . 0 0 "[ . 1 . 2 .]" 1
6 1 2 CYS HB2 1 24 GLY HA2 3.400 . 5.000 4.410 3.363 5.018 0.018 21 0 "[ . 1 . 2 .]" 1
7 1 2 CYS HB2 1 25 SER HA 3.400 . 5.000 4.029 2.907 4.805 . 0 0 "[ . 1 . 2 .]" 1
8 1 2 CYS HA 1 3 ASN H 2.650 . 3.500 2.662 2.213 3.539 0.039 13 0 "[ . 1 . 2 .]" 1
9 1 3 ASN H 1 3 ASN QB 3.550 . 5.300 2.478 1.969 3.330 . 0 0 "[ . 1 . 2 .]" 1
10 1 3 ASN H 1 7 CYS HB2 3.900 . 6.000 4.427 2.296 5.788 . 0 0 "[ . 1 . 2 .]" 1
11 1 3 ASN HA 1 4 ASP H 2.300 . 2.800 2.265 2.212 2.390 . 0 0 "[ . 1 . 2 .]" 1
12 1 3 ASN QB 1 4 ASP H 3.550 . 5.300 3.455 2.816 4.004 . 0 0 "[ . 1 . 2 .]" 1
13 1 4 ASP H 1 4 ASP HA 2.650 . 3.500 2.850 2.799 2.929 . 0 0 "[ . 1 . 2 .]" 1
14 1 4 ASP H 1 4 ASP HB3 3.400 . 5.000 3.364 2.524 3.551 . 0 0 "[ . 1 . 2 .]" 1
15 1 4 ASP H 1 4 ASP HB2 2.650 . 3.500 2.374 1.947 3.519 0.019 20 0 "[ . 1 . 2 .]" 1
16 1 4 ASP H 1 5 ARG H 2.650 . 3.500 2.709 2.424 2.888 . 0 0 "[ . 1 . 2 .]" 1
17 1 4 ASP HA 1 20 LYS HA 3.400 . 5.000 4.409 2.884 4.990 . 0 0 "[ . 1 . 2 .]" 1
18 1 3 ASN HA 1 5 ARG H 3.400 . 5.000 3.884 3.355 4.265 . 0 0 "[ . 1 . 2 .]" 1
19 1 3 ASN QB 1 5 ARG H 3.550 . 5.300 3.152 2.433 4.225 . 0 0 "[ . 1 . 2 .]" 1
20 1 4 ASP HA 1 5 ARG H 3.400 . 5.000 3.534 3.428 3.588 . 0 0 "[ . 1 . 2 .]" 1
21 1 4 ASP HB3 1 5 ARG H 3.400 . 5.000 3.589 2.598 4.223 . 0 0 "[ . 1 . 2 .]" 1
22 1 4 ASP HB2 1 5 ARG H 2.650 . 3.500 2.948 2.475 3.511 0.011 20 0 "[ . 1 . 2 .]" 1
23 1 5 ARG HA 1 5 ARG HD3 3.900 . 6.000 4.074 3.004 5.410 . 0 0 "[ . 1 . 2 .]" 1
24 1 5 ARG HA 1 5 ARG HD2 3.900 . 6.000 3.620 2.041 4.888 . 0 0 "[ . 1 . 2 .]" 1
25 1 5 ARG HA 1 5 ARG HG3 3.400 . 5.000 2.457 2.011 3.899 . 0 0 "[ . 1 . 2 .]" 1
26 1 5 ARG HA 1 5 ARG HG2 3.400 . 5.000 3.203 2.262 3.615 . 0 0 "[ . 1 . 2 .]" 1
27 1 5 ARG H 1 5 ARG HA 2.650 . 3.500 2.891 2.856 2.933 . 0 0 "[ . 1 . 2 .]" 1
28 1 5 ARG H 1 5 ARG QB 2.800 . 3.800 2.113 1.924 2.471 . 0 0 "[ . 1 . 2 .]" 1
29 1 5 ARG QB 1 5 ARG HD3 3.550 . 5.300 2.495 1.924 3.388 . 0 0 "[ . 1 . 2 .]" 1
30 1 5 ARG QB 1 5 ARG HD2 3.550 . 5.300 2.610 1.939 3.290 . 0 0 "[ . 1 . 2 .]" 1
31 1 5 ARG H 1 5 ARG HG3 3.400 . 5.000 4.005 1.956 4.458 . 0 0 "[ . 1 . 2 .]" 1
32 1 5 ARG H 1 5 ARG HG2 3.400 . 5.000 4.207 1.883 4.613 . 0 0 "[ . 1 . 2 .]" 1
33 1 5 ARG HE 1 9 LEU MD1 4.150 . 6.500 4.108 2.980 5.155 . 0 0 "[ . 1 . 2 .]" 1
34 1 5 ARG HA 1 6 ASP H 3.400 . 5.000 3.571 3.523 3.593 . 0 0 "[ . 1 . 2 .]" 1
35 1 5 ARG QB 1 6 ASP H 2.800 . 3.800 2.476 2.090 3.387 . 0 0 "[ . 1 . 2 .]" 1
36 1 5 ARG HG3 1 6 ASP H 3.400 . 5.000 4.446 2.514 5.006 0.006 12 0 "[ . 1 . 2 .]" 1
37 1 5 ARG HG2 1 6 ASP H 3.400 . 5.000 4.315 1.931 5.000 . 5 0 "[ . 1 . 2 .]" 1
38 1 6 ASP H 1 6 ASP HA 2.650 . 3.500 2.927 2.921 2.943 . 0 0 "[ . 1 . 2 .]" 1
39 1 6 ASP H 1 6 ASP HB3 2.650 . 3.500 2.959 2.235 3.538 0.038 23 0 "[ . 1 . 2 .]" 1
40 1 6 ASP H 1 6 ASP HB2 2.650 . 3.500 2.197 1.974 2.715 . 0 0 "[ . 1 . 2 .]" 1
41 1 4 ASP HA 1 7 CYS HB3 3.400 . 5.000 2.680 1.913 4.039 . 0 0 "[ . 1 . 2 .]" 1
42 1 4 ASP HA 1 7 CYS HB2 3.400 . 5.000 3.150 2.011 4.383 . 0 0 "[ . 1 . 2 .]" 1
43 1 4 ASP HA 1 7 CYS H 3.400 . 5.000 3.502 3.297 3.811 . 0 0 "[ . 1 . 2 .]" 1
44 1 6 ASP HA 1 7 CYS H 3.400 . 5.000 3.412 3.260 3.527 . 0 0 "[ . 1 . 2 .]" 1
45 1 6 ASP HB3 1 7 CYS H 3.400 . 5.000 3.446 2.967 4.243 . 0 0 "[ . 1 . 2 .]" 1
46 1 6 ASP HB2 1 7 CYS H 3.400 . 5.000 3.708 3.055 4.363 . 0 0 "[ . 1 . 2 .]" 1
47 1 6 ASP H 1 7 CYS H 2.650 . 3.500 2.490 2.374 2.662 . 0 0 "[ . 1 . 2 .]" 1
48 1 7 CYS H 1 7 CYS HB3 2.650 . 3.500 2.625 2.198 3.531 0.031 4 0 "[ . 1 . 2 .]" 1
49 1 7 CYS H 1 7 CYS HB2 2.650 . 3.500 2.541 1.975 3.001 . 0 0 "[ . 1 . 2 .]" 1
50 1 7 CYS H 1 8 SER H 2.650 . 3.500 2.356 2.074 2.635 . 0 0 "[ . 1 . 2 .]" 1
51 1 7 CYS HB2 1 26 CYS HA 3.900 . 6.000 4.784 3.865 5.887 . 0 0 "[ . 1 . 2 .]" 1
52 1 7 CYS HA 1 8 SER H 3.400 . 5.000 3.556 3.502 3.590 . 0 0 "[ . 1 . 2 .]" 1
53 1 7 CYS HB3 1 8 SER H 2.650 . 3.500 2.771 2.314 3.508 0.008 6 0 "[ . 1 . 2 .]" 1
54 1 7 CYS HB2 1 8 SER H 3.400 . 5.000 3.610 2.554 4.061 . 0 0 "[ . 1 . 2 .]" 1
55 1 8 SER H 1 8 SER HA 2.650 . 3.500 2.923 2.866 2.968 . 0 0 "[ . 1 . 2 .]" 1
56 1 8 SER H 1 8 SER HB3 2.650 . 3.500 2.801 2.018 3.529 0.029 23 0 "[ . 1 . 2 .]" 1
57 1 8 SER H 1 8 SER HB2 2.650 . 3.500 2.786 1.941 3.529 0.029 7 0 "[ . 1 . 2 .]" 1
58 1 8 SER H 1 9 LEU H 2.650 . 3.500 2.489 2.255 2.705 . 0 0 "[ . 1 . 2 .]" 1
59 1 6 ASP HA 1 9 LEU HB3 3.400 . 5.000 3.983 3.389 4.653 . 0 0 "[ . 1 . 2 .]" 1
60 1 6 ASP HA 1 9 LEU HB2 3.400 . 5.000 2.782 2.447 3.307 . 0 0 "[ . 1 . 2 .]" 1
61 1 6 ASP HA 1 9 LEU MD1 3.650 . 5.500 3.018 2.120 3.762 . 0 0 "[ . 1 . 2 .]" 1
62 1 6 ASP HA 1 9 LEU H 3.400 . 5.000 3.789 3.494 4.149 . 0 0 "[ . 1 . 2 .]" 1
63 1 8 SER HA 1 9 LEU H 3.400 . 5.000 3.564 3.528 3.590 . 0 0 "[ . 1 . 2 .]" 1
64 1 8 SER HB2 1 9 LEU H 3.400 . 5.000 3.369 2.444 4.087 . 0 0 "[ . 1 . 2 .]" 1
65 1 9 LEU HA 1 9 LEU HB2 2.650 . 3.500 2.959 2.842 3.031 . 0 0 "[ . 1 . 2 .]" 1
66 1 9 LEU HA 1 9 LEU MD2 3.650 . 5.500 2.386 1.849 2.997 . 0 0 "[ . 1 . 2 .]" 1
67 1 9 LEU HA 1 9 LEU HG 2.650 . 3.500 2.343 1.997 2.713 . 0 0 "[ . 1 . 2 .]" 1
68 1 9 LEU H 1 9 LEU HA 2.650 . 3.500 2.841 2.811 2.906 . 0 0 "[ . 1 . 2 .]" 1
69 1 9 LEU H 1 9 LEU HB3 2.650 . 3.500 3.399 3.202 3.516 0.016 8 0 "[ . 1 . 2 .]" 1
70 1 9 LEU H 1 9 LEU HB2 2.650 . 3.500 2.066 1.941 2.317 . 0 0 "[ . 1 . 2 .]" 1
71 1 9 LEU H 1 9 LEU MD2 3.650 . 5.500 4.023 3.546 4.310 . 0 0 "[ . 1 . 2 .]" 1
72 1 9 LEU H 1 9 LEU HG 2.650 . 3.500 2.932 2.132 3.473 . 0 0 "[ . 1 . 2 .]" 1
73 1 9 LEU H 1 12 ILE MD 4.150 . 6.500 4.054 3.317 4.863 . 0 0 "[ . 1 . 2 .]" 1
74 1 7 CYS HA 1 10 ASP HB2 3.400 . 5.000 3.850 2.768 4.788 . 0 0 "[ . 1 . 2 .]" 1
75 1 7 CYS HA 1 10 ASP H 3.400 . 5.000 4.072 3.546 4.566 . 0 0 "[ . 1 . 2 .]" 1
76 1 9 LEU HA 1 10 ASP H 3.400 . 5.000 3.575 3.487 3.593 . 0 0 "[ . 1 . 2 .]" 1
77 1 9 LEU HB3 1 10 ASP H 3.400 . 5.000 3.033 2.596 3.633 . 0 0 "[ . 1 . 2 .]" 1
78 1 9 LEU HB2 1 10 ASP H 2.650 . 3.500 2.733 2.315 3.220 . 0 0 "[ . 1 . 2 .]" 1
79 1 9 LEU MD2 1 10 ASP H 4.150 . 6.500 4.458 3.990 4.805 . 0 0 "[ . 1 . 2 .]" 1
80 1 9 LEU H 1 10 ASP H 2.650 . 3.500 2.820 2.541 2.961 . 0 0 "[ . 1 . 2 .]" 1
81 1 10 ASP HA 1 10 ASP HB2 2.650 . 3.500 2.730 2.420 3.010 . 0 0 "[ . 1 . 2 .]" 1
82 1 10 ASP H 1 10 ASP HA 2.650 . 3.500 2.877 2.856 2.916 . 0 0 "[ . 1 . 2 .]" 1
83 1 10 ASP H 1 10 ASP HB3 2.650 . 3.500 2.931 2.312 3.476 . 0 0 "[ . 1 . 2 .]" 1
84 1 10 ASP H 1 10 ASP HB2 2.650 . 3.500 2.149 1.936 2.611 . 0 0 "[ . 1 . 2 .]" 1
85 1 8 SER HA 1 11 CYS HB3 3.400 . 5.000 3.676 2.893 4.928 . 0 0 "[ . 1 . 2 .]" 1
86 1 8 SER HA 1 11 CYS HB2 3.400 . 5.000 2.669 2.145 4.326 . 0 0 "[ . 1 . 2 .]" 1
87 1 8 SER HA 1 11 CYS H 3.400 . 5.000 3.462 3.175 3.796 . 0 0 "[ . 1 . 2 .]" 1
88 1 10 ASP HA 1 11 CYS H 3.400 . 5.000 3.555 3.500 3.589 . 0 0 "[ . 1 . 2 .]" 1
89 1 10 ASP HB3 1 11 CYS H 2.650 . 3.500 2.829 2.375 3.401 . 0 0 "[ . 1 . 2 .]" 1
90 1 10 ASP HB2 1 11 CYS H 3.400 . 5.000 3.383 2.586 4.076 . 0 0 "[ . 1 . 2 .]" 1
91 1 10 ASP H 1 11 CYS H 2.650 . 3.500 2.649 2.540 2.765 . 0 0 "[ . 1 . 2 .]" 1
92 1 11 CYS H 1 11 CYS HA 2.650 . 3.500 2.884 2.872 2.924 . 0 0 "[ . 1 . 2 .]" 1
93 1 11 CYS H 1 11 CYS HB3 3.400 . 5.000 3.316 2.410 3.530 . 0 0 "[ . 1 . 2 .]" 1
94 1 11 CYS H 1 11 CYS HB2 2.650 . 3.500 2.166 1.942 2.571 . 0 0 "[ . 1 . 2 .]" 1
95 1 11 CYS HB3 1 28 CYS HA 3.400 . 5.000 4.111 2.794 5.051 0.051 6 0 "[ . 1 . 2 .]" 1
96 1 11 CYS HB2 1 28 CYS HA 3.900 . 6.000 4.833 3.815 5.797 . 0 0 "[ . 1 . 2 .]" 1
97 1 11 CYS HB3 1 28 CYS HB3 3.400 . 5.000 3.059 1.868 5.059 0.059 6 0 "[ . 1 . 2 .]" 1
98 1 11 CYS HB3 1 28 CYS HB2 3.900 . 6.000 4.271 3.244 6.069 0.069 17 0 "[ . 1 . 2 .]" 1
99 1 9 LEU HA 1 12 ILE MD 3.650 . 5.500 2.744 2.025 3.312 . 0 0 "[ . 1 . 2 .]" 1
100 1 9 LEU HA 1 12 ILE MG 3.650 . 5.500 4.051 3.624 4.546 . 0 0 "[ . 1 . 2 .]" 1
101 1 9 LEU HA 1 12 ILE H 3.400 . 5.000 3.695 3.480 3.901 . 0 0 "[ . 1 . 2 .]" 1
102 1 12 ILE HA 1 12 ILE MD 3.650 . 5.500 3.778 3.620 3.861 . 0 0 "[ . 1 . 2 .]" 1
103 1 12 ILE HA 1 12 ILE HG13 3.400 . 5.000 2.769 2.233 3.059 . 0 0 "[ . 1 . 2 .]" 1
104 1 12 ILE HA 1 12 ILE HG12 3.400 . 5.000 2.549 2.327 3.083 . 0 0 "[ . 1 . 2 .]" 1
105 1 12 ILE H 1 12 ILE HA 2.650 . 3.500 2.869 2.859 2.911 . 0 0 "[ . 1 . 2 .]" 1
106 1 12 ILE H 1 12 ILE HB 2.300 . 2.800 2.274 2.178 2.394 . 0 0 "[ . 1 . 2 .]" 1
107 1 12 ILE H 1 12 ILE MD 3.650 . 5.500 3.314 2.452 3.665 . 0 0 "[ . 1 . 2 .]" 1
108 1 12 ILE H 1 12 ILE HG13 2.650 . 3.500 2.272 1.988 2.724 . 0 0 "[ . 1 . 2 .]" 1
109 1 12 ILE H 1 12 ILE HG12 3.400 . 5.000 3.587 3.331 3.925 . 0 0 "[ . 1 . 2 .]" 1
110 1 12 ILE H 1 12 ILE MG 3.650 . 5.500 3.678 3.648 3.702 . 0 0 "[ . 1 . 2 .]" 1
111 1 12 ILE H 1 13 MET H 2.650 . 3.500 2.658 2.510 2.762 . 0 0 "[ . 1 . 2 .]" 1
112 1 12 ILE MD 1 17 ASN HA 4.150 . 6.500 4.824 4.025 5.375 . 0 0 "[ . 1 . 2 .]" 1
113 1 12 ILE HG13 1 17 ASN HA 3.900 . 6.000 4.736 3.370 5.931 . 0 0 "[ . 1 . 2 .]" 1
114 1 12 ILE HG12 1 17 ASN HA 3.400 . 5.000 3.651 2.853 4.365 . 0 0 "[ . 1 . 2 .]" 1
115 1 12 ILE MD 1 18 PHE HA 4.150 . 6.500 4.086 3.100 5.250 . 0 0 "[ . 1 . 2 .]" 1
116 1 12 ILE HG13 1 18 PHE HA 3.400 . 5.000 4.012 2.600 4.997 . 0 0 "[ . 1 . 2 .]" 1
117 1 10 ASP HA 1 13 MET HB3 3.400 . 5.000 3.492 2.279 4.507 . 0 0 "[ . 1 . 2 .]" 1
118 1 10 ASP HA 1 13 MET HB2 3.400 . 5.000 3.105 2.527 4.124 . 0 0 "[ . 1 . 2 .]" 1
119 1 10 ASP HA 1 13 MET H 3.400 . 5.000 3.603 3.359 3.791 . 0 0 "[ . 1 . 2 .]" 1
120 1 12 ILE HB 1 13 MET H 2.650 . 3.500 2.683 2.444 2.973 . 0 0 "[ . 1 . 2 .]" 1
121 1 12 ILE MD 1 13 MET H 4.150 . 6.500 4.501 4.075 4.849 . 0 0 "[ . 1 . 2 .]" 1
122 1 12 ILE HG13 1 13 MET H 3.400 . 5.000 4.422 4.222 4.654 . 0 0 "[ . 1 . 2 .]" 1
123 1 12 ILE MG 1 13 MET H 3.650 . 5.500 3.353 3.066 3.612 . 0 0 "[ . 1 . 2 .]" 1
124 1 13 MET HA 1 13 MET HB3 2.650 . 3.500 2.890 2.464 3.038 . 0 0 "[ . 1 . 2 .]" 1
125 1 13 MET H 1 13 MET HA 2.650 . 3.500 2.896 2.862 2.950 . 0 0 "[ . 1 . 2 .]" 1
126 1 13 MET H 1 13 MET HB3 3.400 . 5.000 2.968 2.311 3.563 . 0 0 "[ . 1 . 2 .]" 1
127 1 13 MET H 1 13 MET HB2 2.650 . 3.500 2.158 1.966 2.649 . 0 0 "[ . 1 . 2 .]" 1
128 1 13 MET H 1 13 MET HG3 3.400 . 5.000 3.873 2.109 4.605 . 0 0 "[ . 1 . 2 .]" 1
129 1 13 MET H 1 13 MET HG2 3.400 . 5.000 4.193 2.775 4.584 . 0 0 "[ . 1 . 2 .]" 1
130 1 13 MET H 1 14 LYS H 2.650 . 3.500 2.563 2.329 2.754 . 0 0 "[ . 1 . 2 .]" 1
131 1 11 CYS HA 1 14 LYS HB2 3.400 . 5.000 2.681 2.147 3.309 . 0 0 "[ . 1 . 2 .]" 1
132 1 11 CYS HA 1 14 LYS HD3 3.400 . 5.000 4.500 3.698 5.019 0.019 6 0 "[ . 1 . 2 .]" 1
133 1 11 CYS HA 1 14 LYS HD2 3.400 . 5.000 4.324 3.258 5.020 0.020 4 0 "[ . 1 . 2 .]" 1
134 1 11 CYS HA 1 14 LYS H 3.400 . 5.000 3.469 3.209 4.081 . 0 0 "[ . 1 . 2 .]" 1
135 1 13 MET HA 1 14 LYS H 3.400 . 5.000 3.534 3.466 3.591 . 0 0 "[ . 1 . 2 .]" 1
136 1 13 MET HB3 1 14 LYS H 3.400 . 5.000 2.971 2.237 3.911 . 0 0 "[ . 1 . 2 .]" 1
137 1 14 LYS HA 1 14 LYS HG3 3.400 . 5.000 3.300 2.861 3.685 . 0 0 "[ . 1 . 2 .]" 1
138 1 14 LYS H 1 14 LYS HA 2.650 . 3.500 2.874 2.817 2.936 . 0 0 "[ . 1 . 2 .]" 1
139 1 14 LYS HB3 1 14 LYS HD3 3.400 . 5.000 2.299 1.913 3.778 . 0 0 "[ . 1 . 2 .]" 1
140 1 14 LYS H 1 14 LYS HB3 2.650 . 3.500 3.466 3.368 3.523 0.023 4 0 "[ . 1 . 2 .]" 1
141 1 14 LYS HB2 1 14 LYS HD3 3.400 . 5.000 3.189 2.394 4.257 . 0 0 "[ . 1 . 2 .]" 1
142 1 14 LYS H 1 14 LYS HB2 2.650 . 3.500 2.175 2.007 2.607 . 0 0 "[ . 1 . 2 .]" 1
143 1 14 LYS H 1 14 LYS HD3 3.400 . 5.000 4.690 3.638 5.006 0.006 24 0 "[ . 1 . 2 .]" 1
144 1 14 LYS H 1 14 LYS HG3 3.400 . 5.000 2.852 2.033 3.573 . 0 0 "[ . 1 . 2 .]" 1
145 1 14 LYS H 1 14 LYS HG2 2.650 . 3.500 3.163 1.855 3.514 0.014 9 0 "[ . 1 . 2 .]" 1
146 1 12 ILE HA 1 15 GLY H 3.400 . 5.000 3.648 3.417 3.898 . 0 0 "[ . 1 . 2 .]" 1
147 1 12 ILE MG 1 15 GLY H 4.150 . 6.500 4.567 4.268 5.105 . 0 0 "[ . 1 . 2 .]" 1
148 1 14 LYS HA 1 15 GLY H 3.400 . 5.000 3.514 3.439 3.588 . 0 0 "[ . 1 . 2 .]" 1
149 1 14 LYS HB3 1 15 GLY H 3.400 . 5.000 3.614 2.943 4.190 . 0 0 "[ . 1 . 2 .]" 1
150 1 14 LYS HB2 1 15 GLY H 3.400 . 5.000 2.915 2.373 3.176 . 0 0 "[ . 1 . 2 .]" 1
151 1 14 LYS H 1 15 GLY H 2.650 . 3.500 2.625 2.413 2.833 . 0 0 "[ . 1 . 2 .]" 1
152 1 15 GLY H 1 15 GLY HA2 2.650 . 3.500 2.573 2.461 2.744 . 0 0 "[ . 1 . 2 .]" 1
153 1 11 CYS HA 1 16 TYR HB2 3.900 . 6.000 3.434 2.081 4.319 . 0 0 "[ . 1 . 2 .]" 1
154 1 11 CYS HA 1 16 TYR QD 3.650 . 5.500 3.220 2.160 4.717 . 0 0 "[ . 1 . 2 .]" 1
155 1 12 ILE HA 1 16 TYR H 2.650 . 3.500 3.361 2.497 3.518 0.018 24 0 "[ . 1 . 2 .]" 1
156 1 14 LYS HB3 1 16 TYR QD 3.650 . 5.500 2.771 2.151 3.965 . 0 0 "[ . 1 . 2 .]" 1
157 1 14 LYS HB3 1 16 TYR QE 3.650 . 5.500 2.569 2.075 3.673 . 0 0 "[ . 1 . 2 .]" 1
158 1 14 LYS HB2 1 16 TYR QD 3.650 . 5.500 2.345 1.889 2.994 . 0 0 "[ . 1 . 2 .]" 1
159 1 14 LYS HB2 1 16 TYR QE 3.650 . 5.500 3.429 2.855 3.932 . 0 0 "[ . 1 . 2 .]" 1
160 1 14 LYS HG3 1 16 TYR QD 4.150 . 6.500 4.319 4.003 4.806 . 0 0 "[ . 1 . 2 .]" 1
161 1 14 LYS HG3 1 16 TYR QE 4.150 . 6.500 4.608 3.877 5.754 . 0 0 "[ . 1 . 2 .]" 1
162 1 15 GLY HA3 1 16 TYR H 3.400 . 5.000 3.338 3.159 3.551 . 0 0 "[ . 1 . 2 .]" 1
163 1 15 GLY HA2 1 16 TYR H 3.400 . 5.000 3.234 2.851 3.418 . 0 0 "[ . 1 . 2 .]" 1
164 1 15 GLY H 1 16 TYR H 2.650 . 3.500 1.922 1.854 2.117 . 0 0 "[ . 1 . 2 .]" 1
165 1 16 TYR HA 1 16 TYR QD 3.650 . 5.500 2.728 1.885 3.091 . 0 0 "[ . 1 . 2 .]" 1
166 1 16 TYR H 1 16 TYR HA 2.650 . 3.500 2.948 2.879 3.000 . 0 0 "[ . 1 . 2 .]" 1
167 1 16 TYR H 1 16 TYR HB3 2.650 . 3.500 3.535 3.498 3.580 0.080 14 0 "[ . 1 . 2 .]" 1
168 1 16 TYR H 1 16 TYR HB2 3.400 . 5.000 2.277 2.161 2.420 . 0 0 "[ . 1 . 2 .]" 1
169 1 16 TYR HB2 1 28 CYS HA 3.900 . 6.000 5.303 4.499 6.020 0.020 25 0 "[ . 1 . 2 .]" 1
170 1 16 TYR HB3 1 28 CYS HB3 3.400 . 5.000 2.889 2.304 3.994 . 0 0 "[ . 1 . 2 .]" 1
171 1 16 TYR HB2 1 28 CYS HB3 3.400 . 5.000 3.245 2.428 4.643 . 0 0 "[ . 1 . 2 .]" 1
172 1 16 TYR QD 1 28 CYS HB3 3.650 . 5.500 3.011 2.387 3.928 . 0 0 "[ . 1 . 2 .]" 1
173 1 16 TYR QE 1 28 CYS HB3 4.150 . 6.500 4.287 3.285 5.318 . 0 0 "[ . 1 . 2 .]" 1
174 1 16 TYR HB3 1 28 CYS HB2 3.900 . 6.000 4.143 3.307 5.329 . 0 0 "[ . 1 . 2 .]" 1
175 1 16 TYR HB2 1 28 CYS HB2 3.900 . 6.000 4.441 3.841 5.742 . 0 0 "[ . 1 . 2 .]" 1
176 1 16 TYR QD 1 28 CYS HB2 3.650 . 5.500 3.411 2.700 4.575 . 0 0 "[ . 1 . 2 .]" 1
177 1 16 TYR QE 1 28 CYS HB2 4.150 . 6.500 3.813 3.170 4.885 . 0 0 "[ . 1 . 2 .]" 1
178 1 16 TYR QD 1 29 ARG HA 3.900 . 6.000 3.881 2.613 5.411 . 0 0 "[ . 1 . 2 .]" 1
179 1 16 TYR QD 1 30 ARG HA 3.650 . 5.500 3.777 2.958 4.391 . 0 0 "[ . 1 . 2 .]" 1
180 1 16 TYR QD 1 30 ARG HG3 3.650 . 5.500 2.641 1.922 3.798 . 0 0 "[ . 1 . 2 .]" 1
181 1 16 TYR QE 1 30 ARG HG3 3.650 . 5.500 3.626 2.562 4.411 . 0 0 "[ . 1 . 2 .]" 1
182 1 16 TYR QD 1 30 ARG HG2 3.650 . 5.500 3.316 1.985 4.564 . 0 0 "[ . 1 . 2 .]" 1
183 1 16 TYR HA 1 17 ASN H 2.650 . 3.500 2.727 2.572 2.886 . 0 0 "[ . 1 . 2 .]" 1
184 1 16 TYR HB2 1 17 ASN H 2.650 . 3.500 3.261 2.857 3.504 0.004 18 0 "[ . 1 . 2 .]" 1
185 1 17 ASN H 1 17 ASN HB3 2.650 . 3.500 3.060 2.518 3.527 0.027 17 0 "[ . 1 . 2 .]" 1
186 1 17 ASN H 1 17 ASN HB2 3.400 . 5.000 2.543 2.107 3.640 . 0 0 "[ . 1 . 2 .]" 1
187 1 17 ASN HB3 1 30 ARG HA 3.400 . 5.000 3.623 2.811 4.468 . 0 0 "[ . 1 . 2 .]" 1
188 1 17 ASN HB2 1 30 ARG HA 3.400 . 5.000 2.704 1.864 5.007 0.007 14 0 "[ . 1 . 2 .]" 1
189 1 17 ASN H 1 30 ARG HA 2.650 . 3.500 2.730 2.172 3.510 0.010 12 0 "[ . 1 . 2 .]" 1
190 1 17 ASN H 1 30 ARG HB3 3.900 . 6.000 5.283 4.425 6.010 0.010 10 0 "[ . 1 . 2 .]" 1
191 1 17 ASN H 1 30 ARG HG2 3.400 . 5.000 3.605 2.503 4.674 . 0 0 "[ . 1 . 2 .]" 1
192 1 17 ASN HB3 1 31 THR MG 4.150 . 6.500 3.179 1.792 4.487 0.008 14 0 "[ . 1 . 2 .]" 1
193 1 17 ASN HB2 1 31 THR MG 4.150 . 6.500 3.086 2.044 4.817 . 0 0 "[ . 1 . 2 .]" 1
194 1 17 ASN HB3 1 18 PHE QD 3.650 . 5.500 2.382 1.865 3.991 . 0 0 "[ . 1 . 2 .]" 1
195 1 17 ASN HB3 1 18 PHE QE 4.150 . 6.500 2.917 2.437 3.808 . 0 0 "[ . 1 . 2 .]" 1
196 1 17 ASN HB2 1 18 PHE QD 3.650 . 5.500 3.641 2.286 4.512 . 0 0 "[ . 1 . 2 .]" 1
197 1 18 PHE HA 1 18 PHE QD 3.650 . 5.500 3.559 2.181 3.709 . 0 0 "[ . 1 . 2 .]" 1
198 1 18 PHE H 1 18 PHE HA 2.650 . 3.500 2.976 2.923 3.004 . 0 0 "[ . 1 . 2 .]" 1
199 1 18 PHE H 1 18 PHE HB2 3.400 . 5.000 3.663 2.754 3.886 . 0 0 "[ . 1 . 2 .]" 1
200 1 18 PHE QD 1 29 ARG HB3 3.650 . 5.500 3.507 1.953 4.296 . 0 0 "[ . 1 . 2 .]" 1
201 1 18 PHE QE 1 29 ARG HB3 3.650 . 5.500 2.293 1.892 3.111 . 0 0 "[ . 1 . 2 .]" 1
202 1 18 PHE HZ 1 29 ARG HB3 3.400 . 5.000 3.482 2.325 5.007 0.007 12 0 "[ . 1 . 2 .]" 1
203 1 18 PHE QD 1 29 ARG HB2 3.650 . 5.500 2.462 1.948 3.012 . 0 0 "[ . 1 . 2 .]" 1
204 1 18 PHE QE 1 29 ARG HB2 4.150 . 6.500 2.434 1.874 4.410 . 0 0 "[ . 1 . 2 .]" 1
205 1 18 PHE H 1 29 ARG HB2 3.400 . 5.000 4.004 3.315 4.788 . 0 0 "[ . 1 . 2 .]" 1
206 1 18 PHE HZ 1 29 ARG HB2 3.900 . 6.000 4.289 3.451 6.008 0.008 12 0 "[ . 1 . 2 .]" 1
207 1 18 PHE QD 1 29 ARG HG3 4.150 . 6.500 4.161 2.944 5.607 . 0 0 "[ . 1 . 2 .]" 1
208 1 18 PHE QE 1 29 ARG HG3 4.150 . 6.500 3.622 2.668 5.368 . 0 0 "[ . 1 . 2 .]" 1
209 1 18 PHE QD 1 29 ARG HG2 4.150 . 6.500 4.676 3.929 5.536 . 0 0 "[ . 1 . 2 .]" 1
210 1 18 PHE QE 1 31 THR HA 3.650 . 5.500 3.516 2.079 4.793 . 0 0 "[ . 1 . 2 .]" 1
211 1 18 PHE QD 1 31 THR MG 4.400 . 7.000 3.945 2.304 5.298 . 0 0 "[ . 1 . 2 .]" 1
212 1 18 PHE QE 1 31 THR MG 4.400 . 7.000 2.519 1.742 4.306 0.058 17 0 "[ . 1 . 2 .]" 1
213 1 18 PHE HZ 1 31 THR MG 4.150 . 6.500 3.665 2.341 4.581 . 0 0 "[ . 1 . 2 .]" 1
214 1 8 SER HB3 1 19 GLY H 3.400 . 5.000 4.520 3.324 5.007 0.007 3 0 "[ . 1 . 2 .]" 1
215 1 18 PHE HA 1 19 GLY H 2.650 . 3.500 2.385 2.249 2.703 . 0 0 "[ . 1 . 2 .]" 1
216 1 18 PHE HB3 1 19 GLY H 3.400 . 5.000 3.716 2.574 4.181 . 0 0 "[ . 1 . 2 .]" 1
217 1 18 PHE HB2 1 19 GLY H 2.650 . 3.500 2.871 2.049 3.518 0.018 19 0 "[ . 1 . 2 .]" 1
218 1 19 GLY HA3 1 20 LYS H 3.400 . 5.000 2.546 2.283 3.453 . 0 0 "[ . 1 . 2 .]" 1
219 1 19 GLY HA2 1 20 LYS H 2.650 . 3.500 2.737 2.200 3.010 . 0 0 "[ . 1 . 2 .]" 1
220 1 20 LYS HA 1 20 LYS HB3 2.650 . 3.500 2.701 2.392 3.031 . 0 0 "[ . 1 . 2 .]" 1
221 1 20 LYS HA 1 20 LYS HG3 3.400 . 5.000 3.248 1.998 4.114 . 0 0 "[ . 1 . 2 .]" 1
222 1 20 LYS HA 1 20 LYS HG2 3.400 . 5.000 3.130 1.936 4.109 . 0 0 "[ . 1 . 2 .]" 1
223 1 20 LYS H 1 20 LYS HB3 3.400 . 5.000 3.340 2.712 3.631 . 0 0 "[ . 1 . 2 .]" 1
224 1 20 LYS H 1 20 LYS HB2 3.400 . 5.000 3.501 2.652 4.063 . 0 0 "[ . 1 . 2 .]" 1
225 1 20 LYS QE 1 20 LYS HG3 3.550 . 5.300 2.695 1.954 3.319 . 0 0 "[ . 1 . 2 .]" 1
226 1 20 LYS QE 1 20 LYS HG2 3.550 . 5.300 2.457 1.935 3.330 . 0 0 "[ . 1 . 2 .]" 1
227 1 20 LYS H 1 20 LYS HG3 3.400 . 5.000 3.967 2.219 4.939 . 0 0 "[ . 1 . 2 .]" 1
228 1 20 LYS H 1 20 LYS HG2 3.900 . 6.000 3.615 2.094 5.060 . 0 0 "[ . 1 . 2 .]" 1
229 1 20 LYS H 1 27 GLN HB3 3.400 . 5.000 4.652 4.016 5.012 0.012 4 0 "[ . 1 . 2 .]" 1
230 1 20 LYS H 1 27 GLN HB2 3.400 . 5.000 3.776 3.114 4.245 . 0 0 "[ . 1 . 2 .]" 1
231 1 20 LYS H 1 28 CYS HA 3.400 . 5.000 3.583 3.129 4.099 . 0 0 "[ . 1 . 2 .]" 1
232 1 4 ASP HA 1 21 CYS H 3.400 . 5.000 4.454 3.697 5.040 0.040 2 0 "[ . 1 . 2 .]" 1
233 1 4 ASP HB3 1 21 CYS H 3.900 . 6.000 5.483 4.900 6.008 0.008 11 0 "[ . 1 . 2 .]" 1
234 1 20 LYS HA 1 21 CYS H 2.300 . 2.800 2.392 2.244 2.582 . 0 0 "[ . 1 . 2 .]" 1
235 1 20 LYS HB3 1 21 CYS H 3.400 . 5.000 3.711 3.050 4.199 . 0 0 "[ . 1 . 2 .]" 1
236 1 20 LYS HB2 1 21 CYS H 3.400 . 5.000 3.406 2.298 4.431 . 0 0 "[ . 1 . 2 .]" 1
237 1 20 LYS HG3 1 21 CYS H 3.400 . 5.000 3.792 2.647 4.710 . 0 0 "[ . 1 . 2 .]" 1
238 1 20 LYS HG2 1 21 CYS H 3.400 . 5.000 3.696 2.053 5.002 0.002 16 0 "[ . 1 . 2 .]" 1
239 1 21 CYS H 1 21 CYS HB3 3.400 . 5.000 3.009 2.309 3.559 . 0 0 "[ . 1 . 2 .]" 1
240 1 21 CYS H 1 21 CYS HB2 2.650 . 3.500 2.267 1.992 2.710 . 0 0 "[ . 1 . 2 .]" 1
241 1 20 LYS QE 1 22 VAL MG2 4.300 . 6.800 3.518 2.169 4.974 . 0 0 "[ . 1 . 2 .]" 1
242 1 21 CYS HA 1 22 VAL H 2.650 . 3.500 2.261 2.206 2.351 . 0 0 "[ . 1 . 2 .]" 1
243 1 21 CYS HB3 1 22 VAL H 3.400 . 5.000 3.627 2.876 4.358 . 0 0 "[ . 1 . 2 .]" 1
244 1 21 CYS HB2 1 22 VAL H 3.900 . 6.000 4.338 3.895 4.559 . 0 0 "[ . 1 . 2 .]" 1
245 1 22 VAL H 1 22 VAL HA 2.650 . 3.500 2.984 2.930 3.003 . 0 0 "[ . 1 . 2 .]" 1
246 1 22 VAL H 1 22 VAL HB 2.650 . 3.500 2.590 2.213 2.878 . 0 0 "[ . 1 . 2 .]" 1
247 1 22 VAL H 1 22 VAL MG1 4.150 . 6.500 3.824 3.665 3.967 . 0 0 "[ . 1 . 2 .]" 1
248 1 22 VAL H 1 22 VAL MG2 3.650 . 5.500 2.760 2.012 3.179 . 0 0 "[ . 1 . 2 .]" 1
249 1 22 VAL H 1 23 ARG H 3.400 . 5.000 3.870 3.198 4.355 . 0 0 "[ . 1 . 2 .]" 1
250 1 22 VAL H 1 25 SER HB3 3.900 . 6.000 3.513 2.310 4.516 . 0 0 "[ . 1 . 2 .]" 1
251 1 22 VAL HB 1 25 SER HB2 3.900 . 6.000 3.179 1.850 5.339 . 0 0 "[ . 1 . 2 .]" 1
252 1 22 VAL H 1 25 SER HB2 3.900 . 6.000 3.607 2.273 5.512 . 0 0 "[ . 1 . 2 .]" 1
253 1 22 VAL H 1 25 SER H 2.650 . 3.500 2.628 2.120 3.170 . 0 0 "[ . 1 . 2 .]" 1
254 1 22 VAL H 1 26 CYS HA 3.400 . 5.000 3.178 2.365 3.914 . 0 0 "[ . 1 . 2 .]" 1
255 1 22 VAL H 1 27 GLN HG3 3.900 . 6.000 5.202 3.940 5.999 . 0 0 "[ . 1 . 2 .]" 1
256 1 22 VAL H 1 27 GLN HG2 3.900 . 6.000 5.416 4.270 6.004 0.004 8 0 "[ . 1 . 2 .]" 1
257 1 22 VAL HA 1 23 ARG H 2.300 . 2.800 2.366 2.210 2.835 0.035 3 0 "[ . 1 . 2 .]" 1
258 1 22 VAL HB 1 23 ARG H 3.900 . 6.000 4.391 4.025 4.567 . 0 0 "[ . 1 . 2 .]" 1
259 1 22 VAL MG1 1 23 ARG HE 4.150 . 6.500 4.331 2.479 5.305 . 0 0 "[ . 1 . 2 .]" 1
260 1 22 VAL MG1 1 23 ARG H 3.650 . 5.500 3.306 2.084 4.123 . 0 0 "[ . 1 . 2 .]" 1
261 1 22 VAL MG2 1 23 ARG H 4.150 . 6.500 4.204 3.900 4.350 . 0 0 "[ . 1 . 2 .]" 1
262 1 23 ARG HA 1 23 ARG HB3 2.650 . 3.500 2.750 2.412 3.019 . 0 0 "[ . 1 . 2 .]" 1
263 1 23 ARG HA 1 23 ARG HD3 3.900 . 6.000 4.160 2.234 4.990 . 0 0 "[ . 1 . 2 .]" 1
264 1 23 ARG HA 1 23 ARG HD2 3.900 . 6.000 4.051 2.599 4.665 . 0 0 "[ . 1 . 2 .]" 1
265 1 23 ARG HA 1 23 ARG HG3 3.400 . 5.000 2.641 1.940 3.653 . 0 0 "[ . 1 . 2 .]" 1
266 1 23 ARG HA 1 23 ARG HG2 3.400 . 5.000 2.710 2.052 3.886 . 0 0 "[ . 1 . 2 .]" 1
267 1 23 ARG H 1 23 ARG HA 2.300 . 2.800 2.366 2.361 2.380 . 0 0 "[ . 1 . 2 .]" 1
268 1 23 ARG H 1 23 ARG HB3 3.400 . 5.000 3.934 2.815 4.077 . 0 0 "[ . 1 . 2 .]" 1
269 1 23 ARG H 1 23 ARG HB2 3.400 . 5.000 3.151 2.837 3.896 . 0 0 "[ . 1 . 2 .]" 1
270 1 23 ARG HB2 1 23 ARG HD3 3.400 . 5.000 3.198 1.995 4.212 . 0 0 "[ . 1 . 2 .]" 1
271 1 23 ARG H 1 23 ARG HG3 3.400 . 5.000 3.541 2.552 4.858 . 0 0 "[ . 1 . 2 .]" 1
272 1 23 ARG H 1 23 ARG HG2 3.400 . 5.000 4.098 2.536 4.919 . 0 0 "[ . 1 . 2 .]" 1
273 1 23 ARG H 1 24 GLY H 3.400 . 5.000 3.248 2.767 4.241 . 0 0 "[ . 1 . 2 .]" 1
274 1 23 ARG HA 1 24 GLY H 2.650 . 3.500 2.789 2.386 3.545 0.045 5 0 "[ . 1 . 2 .]" 1
275 1 23 ARG HB3 1 24 GLY H 3.400 . 5.000 3.951 1.869 4.563 . 0 0 "[ . 1 . 2 .]" 1
276 1 23 ARG HB2 1 24 GLY H 3.400 . 5.000 4.163 2.259 4.691 . 0 0 "[ . 1 . 2 .]" 1
277 1 24 GLY H 1 24 GLY HA2 2.650 . 3.500 2.483 2.346 2.993 . 0 0 "[ . 1 . 2 .]" 1
278 1 24 GLY H 1 25 SER H 2.650 . 3.500 2.538 1.866 2.884 . 0 0 "[ . 1 . 2 .]" 1
279 1 21 CYS HB3 1 25 SER H 3.400 . 5.000 4.637 3.316 5.027 0.027 5 0 "[ . 1 . 2 .]" 1
280 1 22 VAL HB 1 25 SER H 3.400 . 5.000 3.901 2.457 4.804 . 0 0 "[ . 1 . 2 .]" 1
281 1 22 VAL MG1 1 25 SER H 4.150 . 6.500 4.503 3.926 5.050 . 0 0 "[ . 1 . 2 .]" 1
282 1 22 VAL MG2 1 25 SER H 4.150 . 6.500 4.721 3.612 5.287 . 0 0 "[ . 1 . 2 .]" 1
283 1 24 GLY HA3 1 25 SER H 3.400 . 5.000 3.455 3.092 3.566 . 0 0 "[ . 1 . 2 .]" 1
284 1 24 GLY HA2 1 25 SER H 3.400 . 5.000 3.051 2.798 3.465 . 0 0 "[ . 1 . 2 .]" 1
285 1 25 SER H 1 25 SER HB3 3.400 . 5.000 3.310 2.561 3.844 . 0 0 "[ . 1 . 2 .]" 1
286 1 25 SER H 1 25 SER HB2 2.650 . 3.500 2.740 2.392 3.436 . 0 0 "[ . 1 . 2 .]" 1
287 1 2 CYS HB2 1 26 CYS H 3.400 . 5.000 4.857 4.005 5.019 0.019 3 0 "[ . 1 . 2 .]" 1
288 1 7 CYS HA 1 26 CYS HB2 3.400 . 5.000 4.425 3.216 5.058 0.058 1 0 "[ . 1 . 2 .]" 1
289 1 25 SER HA 1 26 CYS H 2.300 . 2.800 2.622 2.412 2.822 0.022 13 0 "[ . 1 . 2 .]" 1
290 1 25 SER HB3 1 26 CYS H 3.400 . 5.000 2.675 1.964 3.784 . 0 0 "[ . 1 . 2 .]" 1
291 1 25 SER HB2 1 26 CYS H 3.400 . 5.000 3.578 2.425 4.131 . 0 0 "[ . 1 . 2 .]" 1
292 1 26 CYS H 1 26 CYS HB3 2.650 . 3.500 2.979 2.555 3.557 0.057 18 0 "[ . 1 . 2 .]" 1
293 1 26 CYS H 1 26 CYS HB2 2.650 . 3.500 2.988 2.433 3.449 . 0 0 "[ . 1 . 2 .]" 1
294 1 20 LYS H 1 27 GLN H 3.400 . 5.000 2.912 2.361 3.433 . 0 0 "[ . 1 . 2 .]" 1
295 1 21 CYS HA 1 27 GLN H 3.400 . 5.000 3.485 2.922 4.067 . 0 0 "[ . 1 . 2 .]" 1
296 1 22 VAL MG1 1 27 GLN HG3 4.150 . 6.500 4.083 3.100 5.120 . 0 0 "[ . 1 . 2 .]" 1
297 1 22 VAL MG2 1 27 GLN HB2 3.650 . 5.500 2.955 1.775 3.993 0.025 15 0 "[ . 1 . 2 .]" 1
298 1 22 VAL MG2 1 27 GLN HG3 3.650 . 5.500 2.871 1.878 4.387 . 0 0 "[ . 1 . 2 .]" 1
299 1 22 VAL MG2 1 27 GLN H 4.150 . 6.500 3.292 2.174 4.259 . 0 0 "[ . 1 . 2 .]" 1
300 1 26 CYS HA 1 27 GLN H 2.650 . 3.500 2.244 2.193 2.310 . 0 0 "[ . 1 . 2 .]" 1
301 1 27 GLN HA 1 27 GLN HG3 3.400 . 5.000 3.469 2.935 3.771 . 0 0 "[ . 1 . 2 .]" 1
302 1 27 GLN H 1 27 GLN HB3 3.400 . 5.000 3.584 3.339 3.720 . 0 0 "[ . 1 . 2 .]" 1
303 1 27 GLN H 1 27 GLN HB2 3.400 . 5.000 2.342 2.139 2.568 . 0 0 "[ . 1 . 2 .]" 1
304 1 27 GLN H 1 27 GLN HG3 3.400 . 5.000 3.614 2.327 4.307 . 0 0 "[ . 1 . 2 .]" 1
305 1 27 GLN H 1 27 GLN HG2 3.400 . 5.000 3.358 2.669 3.997 . 0 0 "[ . 1 . 2 .]" 1
306 1 19 GLY HA3 1 28 CYS HA 3.900 . 6.000 2.497 1.874 4.786 . 0 0 "[ . 1 . 2 .]" 1
307 1 19 GLY HA2 1 28 CYS HA 3.400 . 5.000 2.178 1.860 3.165 . 0 0 "[ . 1 . 2 .]" 1
308 1 27 GLN HA 1 28 CYS H 2.300 . 2.800 2.471 2.258 2.665 . 0 0 "[ . 1 . 2 .]" 1
309 1 27 GLN HB2 1 28 CYS H 3.400 . 5.000 3.798 3.335 4.185 . 0 0 "[ . 1 . 2 .]" 1
310 1 27 GLN HG3 1 28 CYS H 3.400 . 5.000 4.863 4.340 5.014 0.014 12 0 "[ . 1 . 2 .]" 1
311 1 28 CYS H 1 28 CYS HB3 3.400 . 5.000 3.731 2.940 3.881 . 0 0 "[ . 1 . 2 .]" 1
312 1 28 CYS H 1 28 CYS HB2 2.650 . 3.500 2.654 2.340 3.033 . 0 0 "[ . 1 . 2 .]" 1
313 1 16 TYR HB2 1 29 ARG H 3.400 . 5.000 4.787 3.945 5.025 0.025 15 0 "[ . 1 . 2 .]" 1
314 1 18 PHE HB3 1 29 ARG HB2 3.900 . 6.000 5.436 3.466 5.871 . 0 0 "[ . 1 . 2 .]" 1
315 1 18 PHE HB2 1 29 ARG HB2 3.400 . 5.000 4.483 1.984 5.015 0.015 13 0 "[ . 1 . 2 .]" 1
316 1 18 PHE HB2 1 29 ARG H 3.400 . 5.000 4.738 2.186 5.031 0.031 21 0 "[ . 1 . 2 .]" 1
317 1 18 PHE H 1 29 ARG H 3.400 . 5.000 3.178 2.598 3.576 . 0 0 "[ . 1 . 2 .]" 1
318 1 19 GLY HA2 1 29 ARG H 3.400 . 5.000 2.983 2.030 5.001 0.001 22 0 "[ . 1 . 2 .]" 1
319 1 28 CYS HA 1 29 ARG H 2.650 . 3.500 2.355 2.230 2.613 . 0 0 "[ . 1 . 2 .]" 1
320 1 28 CYS HB3 1 29 ARG H 3.400 . 5.000 2.944 2.256 3.627 . 0 0 "[ . 1 . 2 .]" 1
321 1 28 CYS HB2 1 29 ARG H 3.400 . 5.000 3.914 3.337 4.481 . 0 0 "[ . 1 . 2 .]" 1
322 1 29 ARG HA 1 29 ARG HB3 2.650 . 3.500 2.654 2.460 2.875 . 0 0 "[ . 1 . 2 .]" 1
323 1 29 ARG HA 1 29 ARG HD3 3.400 . 5.000 3.372 2.087 4.459 . 0 0 "[ . 1 . 2 .]" 1
324 1 29 ARG HA 1 29 ARG HD2 3.400 . 5.000 3.285 1.913 4.873 . 0 0 "[ . 1 . 2 .]" 1
325 1 29 ARG HA 1 29 ARG HG2 3.400 . 5.000 2.540 1.936 3.440 . 0 0 "[ . 1 . 2 .]" 1
326 1 29 ARG H 1 29 ARG HA 2.650 . 3.500 2.996 2.977 3.006 . 0 0 "[ . 1 . 2 .]" 1
327 1 29 ARG H 1 29 ARG HB3 3.400 . 5.000 3.602 3.275 3.814 . 0 0 "[ . 1 . 2 .]" 1
328 1 29 ARG H 1 29 ARG HB2 3.400 . 5.000 2.484 2.298 2.660 . 0 0 "[ . 1 . 2 .]" 1
329 1 29 ARG HB3 1 29 ARG HD3 3.400 . 5.000 3.086 1.949 3.711 . 0 0 "[ . 1 . 2 .]" 1
330 1 29 ARG HB2 1 29 ARG HD3 3.400 . 5.000 3.606 2.109 4.269 . 0 0 "[ . 1 . 2 .]" 1
331 1 29 ARG HB3 1 29 ARG HD2 3.400 . 5.000 2.762 2.024 4.156 . 0 0 "[ . 1 . 2 .]" 1
332 1 29 ARG HB2 1 29 ARG HD2 3.400 . 5.000 3.404 2.020 4.191 . 0 0 "[ . 1 . 2 .]" 1
333 1 29 ARG H 1 29 ARG HG3 3.400 . 5.000 4.042 2.806 4.771 . 0 0 "[ . 1 . 2 .]" 1
334 1 29 ARG H 1 29 ARG HG2 3.400 . 5.000 3.726 2.794 4.910 . 0 0 "[ . 1 . 2 .]" 1
335 1 16 TYR HA 1 30 ARG HG2 3.400 . 5.000 2.542 1.915 3.480 . 0 0 "[ . 1 . 2 .]" 1
336 1 29 ARG HA 1 30 ARG H 2.650 . 3.500 2.332 2.214 2.470 . 0 0 "[ . 1 . 2 .]" 1
337 1 29 ARG HB3 1 30 ARG H 3.400 . 5.000 3.011 2.543 3.443 . 0 0 "[ . 1 . 2 .]" 1
338 1 29 ARG HB2 1 30 ARG H 3.400 . 5.000 4.131 3.669 4.448 . 0 0 "[ . 1 . 2 .]" 1
339 1 30 ARG HA 1 30 ARG HD3 3.900 . 6.000 4.100 2.878 4.688 . 0 0 "[ . 1 . 2 .]" 1
340 1 30 ARG HA 1 30 ARG HD2 3.900 . 6.000 4.158 2.792 4.806 . 0 0 "[ . 1 . 2 .]" 1
341 1 30 ARG HA 1 30 ARG HG3 3.400 . 5.000 2.998 2.357 3.504 . 0 0 "[ . 1 . 2 .]" 1
342 1 30 ARG HA 1 30 ARG HG2 3.400 . 5.000 2.228 1.941 3.395 . 0 0 "[ . 1 . 2 .]" 1
343 1 30 ARG H 1 30 ARG HB3 3.400 . 5.000 3.292 2.776 3.717 . 0 0 "[ . 1 . 2 .]" 1
344 1 30 ARG H 1 30 ARG HB2 2.650 . 3.500 2.295 2.077 2.670 . 0 0 "[ . 1 . 2 .]" 1
345 1 30 ARG H 1 30 ARG HG3 3.400 . 5.000 3.729 2.423 4.682 . 0 0 "[ . 1 . 2 .]" 1
346 1 30 ARG H 1 31 THR H 3.400 . 5.000 4.465 4.193 4.602 . 0 0 "[ . 1 . 2 .]" 1
347 1 17 ASN HB3 1 31 THR H 3.400 . 5.000 4.345 3.449 5.000 0.000 19 0 "[ . 1 . 2 .]" 1
348 1 17 ASN HB2 1 31 THR H 3.400 . 5.000 3.390 2.214 4.987 . 0 0 "[ . 1 . 2 .]" 1
349 1 30 ARG HA 1 31 THR H 2.650 . 3.500 2.573 2.213 2.961 . 0 0 "[ . 1 . 2 .]" 1
350 1 30 ARG HB3 1 31 THR H 3.400 . 5.000 2.598 1.871 3.934 . 0 0 "[ . 1 . 2 .]" 1
351 1 30 ARG HB2 1 31 THR H 3.400 . 5.000 3.809 2.812 4.413 . 0 0 "[ . 1 . 2 .]" 1
352 1 30 ARG HG2 1 31 THR H 3.400 . 5.000 3.325 2.265 4.587 . 0 0 "[ . 1 . 2 .]" 1
353 1 31 THR H 1 31 THR HA 2.650 . 3.500 2.964 2.916 3.002 . 0 0 "[ . 1 . 2 .]" 1
354 1 31 THR H 1 31 THR HB 3.400 . 5.000 3.382 2.646 3.703 . 0 0 "[ . 1 . 2 .]" 1
355 1 31 THR H 1 31 THR MG 3.650 . 5.500 2.799 1.897 3.801 . 0 0 "[ . 1 . 2 .]" 1
356 1 31 THR HA 1 32 SER H 2.650 . 3.500 2.638 2.216 3.516 0.016 13 0 "[ . 1 . 2 .]" 1
357 1 31 THR HB 1 32 SER H 2.650 . 3.500 2.675 1.874 3.505 0.005 12 0 "[ . 1 . 2 .]" 1
358 1 31 THR MG 1 32 SER H 3.650 . 5.500 3.510 2.115 4.227 . 0 0 "[ . 1 . 2 .]" 1
359 1 32 SER H 1 32 SER HB3 3.400 . 5.000 3.128 2.290 3.810 . 0 0 "[ . 1 . 2 .]" 1
360 1 32 SER H 1 32 SER HB2 3.400 . 5.000 2.902 2.182 3.880 . 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 16
_Distance_constraint_stats_list.Viol_count 53
_Distance_constraint_stats_list.Viol_total 15.546
_Distance_constraint_stats_list.Viol_max 0.055
_Distance_constraint_stats_list.Viol_rms 0.0053
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0016
_Distance_constraint_stats_list.Viol_average_violations_only 0.0117
_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 ASP 0.026 0.015 14 0 "[ . 1 . 2 .]"
1 5 ARG 0.323 0.055 16 0 "[ . 1 . 2 .]"
1 8 SER 0.032 0.015 14 0 "[ . 1 . 2 .]"
1 9 LEU 0.390 0.055 16 0 "[ . 1 . 2 .]"
1 10 ASP 0.145 0.025 15 0 "[ . 1 . 2 .]"
1 12 ILE 0.006 0.006 7 0 "[ . 1 . 2 .]"
1 13 MET 0.067 0.020 10 0 "[ . 1 . 2 .]"
1 14 LYS 0.145 0.025 15 0 "[ . 1 . 2 .]"
1 20 LYS 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 22 VAL 0.055 0.015 14 0 "[ . 1 . 2 .]"
1 25 SER 0.055 0.015 14 0 "[ . 1 . 2 .]"
1 27 GLN 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 4 ASP O 1 8 SER N 2.300 2.300 3.300 3.050 2.805 3.225 . 0 0 "[ . 1 . 2 .]" 2
2 1 4 ASP O 1 8 SER H 1.300 . 2.300 2.149 1.885 2.315 0.015 14 0 "[ . 1 . 2 .]" 2
3 1 5 ARG O 1 9 LEU N 2.300 2.300 3.300 3.228 3.124 3.291 . 0 0 "[ . 1 . 2 .]" 2
4 1 5 ARG O 1 9 LEU H 1.300 . 2.300 2.306 2.232 2.355 0.055 16 0 "[ . 1 . 2 .]" 2
5 1 8 SER O 1 12 ILE N 2.300 2.300 3.300 2.836 2.562 3.213 . 0 0 "[ . 1 . 2 .]" 2
6 1 8 SER O 1 12 ILE H 1.300 . 2.300 1.897 1.616 2.306 0.006 7 0 "[ . 1 . 2 .]" 2
7 1 9 LEU O 1 13 MET N 2.300 2.300 3.300 3.129 2.867 3.275 . 0 0 "[ . 1 . 2 .]" 2
8 1 9 LEU O 1 13 MET H 1.300 . 2.300 2.243 1.930 2.320 0.020 10 0 "[ . 1 . 2 .]" 2
9 1 10 ASP O 1 14 LYS N 2.300 2.300 3.300 3.098 2.885 3.258 . 0 0 "[ . 1 . 2 .]" 2
10 1 10 ASP O 1 14 LYS H 1.300 . 2.300 2.256 1.937 2.325 0.025 15 0 "[ . 1 . 2 .]" 2
11 1 20 LYS N 1 27 GLN O 2.300 2.300 3.300 2.968 2.688 3.213 . 0 0 "[ . 1 . 2 .]" 2
12 1 20 LYS H 1 27 GLN O 1.300 . 2.300 2.076 1.761 2.296 . 0 0 "[ . 1 . 2 .]" 2
13 1 22 VAL N 1 25 SER O 2.300 2.300 3.300 2.923 2.441 3.197 . 0 0 "[ . 1 . 2 .]" 2
14 1 22 VAL H 1 25 SER O 1.300 . 2.300 2.060 1.569 2.315 0.015 14 0 "[ . 1 . 2 .]" 2
15 1 20 LYS O 1 27 GLN N 2.300 2.300 3.300 2.881 2.540 3.175 . 0 0 "[ . 1 . 2 .]" 2
16 1 20 LYS O 1 27 GLN H 1.300 . 2.300 1.959 1.576 2.236 . 0 0 "[ . 1 . 2 .]" 2
stop_
save_
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