NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
380387 |
1ie6   |
cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1ie6
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 412
_Distance_constraint_stats_list.Viol_count 619
_Distance_constraint_stats_list.Viol_total 1238.585
_Distance_constraint_stats_list.Viol_max 0.395
_Distance_constraint_stats_list.Viol_rms 0.0392
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0075
_Distance_constraint_stats_list.Viol_average_violations_only 0.1000
_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 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 ASP 0.006 0.006 18 0 "[ . 1 . 2]"
1 3 CYS 1.134 0.078 6 0 "[ . 1 . 2]"
1 4 LEU 1.903 0.130 15 0 "[ . 1 . 2]"
1 5 PRO 0.013 0.013 7 0 "[ . 1 . 2]"
1 6 HIS 13.040 0.395 1 0 "[ . 1 . 2]"
1 7 LEU 12.586 0.391 19 0 "[ . 1 . 2]"
1 8 LYS 0.100 0.038 12 0 "[ . 1 . 2]"
1 9 ARG 1.418 0.118 19 0 "[ . 1 . 2]"
1 10 CYS 0.043 0.043 16 0 "[ . 1 . 2]"
1 11 LYS 0.055 0.023 8 0 "[ . 1 . 2]"
1 12 ALA 0.443 0.069 14 0 "[ . 1 . 2]"
1 13 ASP 2.691 0.130 18 0 "[ . 1 . 2]"
1 14 ASN 0.298 0.052 6 0 "[ . 1 . 2]"
1 15 ASP 7.282 0.321 1 0 "[ . 1 . 2]"
1 16 CYS 2.299 0.117 4 0 "[ . 1 . 2]"
1 17 CYS 3.775 0.321 7 0 "[ . 1 . 2]"
1 18 GLY 4.123 0.280 6 0 "[ . 1 . 2]"
1 19 LYS 2.103 0.117 4 0 "[ . 1 . 2]"
1 20 LYS 0.275 0.065 2 0 "[ . 1 . 2]"
1 21 CYS 5.329 0.280 6 0 "[ . 1 . 2]"
1 22 LYS 0.398 0.072 19 0 "[ . 1 . 2]"
1 23 ARG 7.338 0.365 11 0 "[ . 1 . 2]"
1 24 ARG 1.340 0.157 1 0 "[ . 1 . 2]"
1 25 GLY 0.600 0.152 13 0 "[ . 1 . 2]"
1 26 THR 1.638 0.192 20 0 "[ . 1 . 2]"
1 27 ASN 1.390 0.164 2 0 "[ . 1 . 2]"
1 28 ALA 2.991 0.164 2 0 "[ . 1 . 2]"
1 29 GLU 1.708 0.120 18 0 "[ . 1 . 2]"
1 30 LYS 11.806 0.365 11 0 "[ . 1 . 2]"
1 31 ARG 0.692 0.076 14 0 "[ . 1 . 2]"
1 32 CYS 1.786 0.118 19 0 "[ . 1 . 2]"
1 33 ARG 1.789 0.156 5 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 2 ASP H 1 2 ASP QB 2.000 . 6.000 2.631 1.980 3.059 . 0 0 "[ . 1 . 2]" 1
2 1 2 ASP HA 1 2 ASP QB 2.000 . 3.500 2.399 2.202 2.550 . 0 0 "[ . 1 . 2]" 1
3 1 3 CYS H 1 3 CYS HB3 2.000 . 3.500 2.943 2.250 3.493 . 0 0 "[ . 1 . 2]" 1
4 1 3 CYS HA 1 3 CYS HB3 2.000 . 2.500 2.453 2.373 2.556 0.056 9 0 "[ . 1 . 2]" 1
5 1 3 CYS HA 1 3 CYS HB2 2.000 . 2.500 2.497 2.394 2.573 0.073 17 0 "[ . 1 . 2]" 1
6 1 4 LEU H 1 4 LEU QB 2.000 . 3.500 2.439 2.323 2.769 . 0 0 "[ . 1 . 2]" 1
7 1 4 LEU H 1 4 LEU QD 2.000 . 5.000 2.834 2.405 3.317 . 0 0 "[ . 1 . 2]" 1
8 1 4 LEU H 1 4 LEU HG 2.000 . 2.500 2.280 1.880 2.548 0.048 19 0 "[ . 1 . 2]" 1
9 1 4 LEU HA 1 4 LEU QB 2.000 . 3.500 2.349 2.286 2.387 . 0 0 "[ . 1 . 2]" 1
10 1 4 LEU HA 1 4 LEU HG 2.000 . 3.500 2.910 2.444 3.492 . 0 0 "[ . 1 . 2]" 1
11 1 5 PRO QB 1 5 PRO QD 2.000 . 4.500 2.669 2.625 2.714 . 0 0 "[ . 1 . 2]" 1
12 1 5 PRO QD 1 5 PRO QG 2.000 . 4.500 1.974 1.967 1.981 . 0 0 "[ . 1 . 2]" 1
13 1 6 HIS H 1 6 HIS HA 2.000 . 2.500 2.890 2.883 2.895 0.395 1 0 "[ . 1 . 2]" 1
14 1 6 HIS H 1 6 HIS HD2 2.000 . 6.000 5.015 4.844 5.122 . 0 0 "[ . 1 . 2]" 1
15 1 6 HIS H 1 6 HIS QB 2.000 . 3.500 2.159 2.090 2.291 . 0 0 "[ . 1 . 2]" 1
16 1 6 HIS HA 1 6 HIS HD2 2.000 . 5.000 2.934 2.498 4.248 . 0 0 "[ . 1 . 2]" 1
17 1 6 HIS HA 1 6 HIS QB 2.000 . 3.500 2.280 2.179 2.323 . 0 0 "[ . 1 . 2]" 1
18 1 7 LEU H 1 7 LEU HA 2.000 . 2.500 2.873 2.856 2.891 0.391 19 0 "[ . 1 . 2]" 1
19 1 7 LEU H 1 7 LEU HG 2.000 . 5.000 4.223 3.947 5.055 0.055 13 0 "[ . 1 . 2]" 1
20 1 7 LEU H 1 7 LEU QB 2.000 . 6.000 2.688 2.663 2.720 . 0 0 "[ . 1 . 2]" 1
21 1 7 LEU H 1 7 LEU QD 2.000 . 5.000 3.792 3.517 3.930 . 0 0 "[ . 1 . 2]" 1
22 1 7 LEU HA 1 7 LEU QD 2.000 . 5.000 1.914 1.721 2.841 0.079 19 0 "[ . 1 . 2]" 1
23 1 7 LEU HA 1 7 LEU QB 2.000 . 3.500 2.525 2.509 2.538 . 0 0 "[ . 1 . 2]" 1
24 1 8 LYS HA 1 8 LYS QB 2.000 . 3.500 2.417 2.330 2.526 . 0 0 "[ . 1 . 2]" 1
25 1 8 LYS HA 1 8 LYS QG 2.000 . 6.000 2.293 2.003 2.903 . 0 0 "[ . 1 . 2]" 1
26 1 8 LYS QE 1 8 LYS QZ 2.000 . 4.500 1.872 1.857 1.881 . 0 0 "[ . 1 . 2]" 1
27 1 9 ARG H 1 9 ARG QB 2.000 . 3.500 2.087 1.933 2.175 . 0 0 "[ . 1 . 2]" 1
28 1 9 ARG H 1 9 ARG QG 2.000 . 4.500 3.712 2.521 3.987 . 0 0 "[ . 1 . 2]" 1
29 1 9 ARG H 1 9 ARG QD 2.000 . 6.000 4.373 3.939 4.617 . 0 0 "[ . 1 . 2]" 1
30 1 9 ARG HA 1 9 ARG QB 2.000 . 3.500 2.388 2.229 2.552 . 0 0 "[ . 1 . 2]" 1
31 1 9 ARG QB 1 9 ARG HE 2.000 . 6.000 3.612 2.234 4.227 . 0 0 "[ . 1 . 2]" 1
32 1 10 CYS H 1 10 CYS QB 2.000 . 4.500 2.876 2.476 3.232 . 0 0 "[ . 1 . 2]" 1
33 1 10 CYS HA 1 10 CYS QB 2.000 . 3.500 2.190 2.166 2.209 . 0 0 "[ . 1 . 2]" 1
34 1 11 LYS H 1 11 LYS QB 2.000 . 3.500 2.128 1.970 2.579 . 0 0 "[ . 1 . 2]" 1
35 1 11 LYS H 1 11 LYS QG 2.000 . 4.500 3.455 1.958 4.021 . 0 0 "[ . 1 . 2]" 1
36 1 12 ALA H 1 12 ALA MB 2.000 . 3.500 2.593 2.388 2.683 . 0 0 "[ . 1 . 2]" 1
37 1 12 ALA HA 1 12 ALA MB 2.000 . 3.500 2.135 2.113 2.159 . 0 0 "[ . 1 . 2]" 1
38 1 13 ASP H 1 13 ASP HA 2.000 . 2.700 2.776 2.732 2.830 0.130 18 0 "[ . 1 . 2]" 1
39 1 13 ASP H 1 13 ASP HB2 2.000 . 2.700 2.553 2.204 2.672 . 0 0 "[ . 1 . 2]" 1
40 1 13 ASP HA 1 13 ASP HB3 2.000 . 2.700 2.464 2.398 2.649 . 0 0 "[ . 1 . 2]" 1
41 1 14 ASN H 1 14 ASN QB 2.000 . 3.700 2.256 2.016 2.657 . 0 0 "[ . 1 . 2]" 1
42 1 14 ASN H 1 14 ASN QD 2.000 . 7.000 3.794 2.216 4.665 . 0 0 "[ . 1 . 2]" 1
43 1 14 ASN QB 1 14 ASN QD 2.000 . 7.000 2.309 2.181 2.785 . 0 0 "[ . 1 . 2]" 1
44 1 15 ASP H 1 15 ASP HB2 2.000 . 2.700 2.140 1.920 2.470 . 0 0 "[ . 1 . 2]" 1
45 1 15 ASP HA 1 15 ASP HB2 2.000 . 2.500 2.793 2.784 2.821 0.321 1 0 "[ . 1 . 2]" 1
46 1 16 CYS H 1 16 CYS HB2 2.000 . 2.700 2.381 2.308 2.510 . 0 0 "[ . 1 . 2]" 1
47 1 17 CYS H 1 17 CYS HB2 2.000 . 2.700 2.166 1.999 2.348 . 0 0 "[ . 1 . 2]" 1
48 1 17 CYS HA 1 17 CYS HB3 2.000 . 2.500 2.634 2.498 2.821 0.321 7 0 "[ . 1 . 2]" 1
49 1 19 LYS H 1 19 LYS HA 2.000 . 2.700 2.354 2.336 2.372 . 0 0 "[ . 1 . 2]" 1
50 1 19 LYS H 1 19 LYS QB 2.000 . 4.500 3.065 2.837 3.395 . 0 0 "[ . 1 . 2]" 1
51 1 19 LYS H 1 19 LYS QG 2.000 . 4.500 3.298 2.328 4.029 . 0 0 "[ . 1 . 2]" 1
52 1 19 LYS HA 1 19 LYS QB 2.000 . 3.500 2.436 2.177 2.548 . 0 0 "[ . 1 . 2]" 1
53 1 19 LYS HA 1 19 LYS QD 2.000 . 6.000 3.731 3.194 4.138 . 0 0 "[ . 1 . 2]" 1
54 1 20 LYS H 1 20 LYS QB 2.000 . 6.000 2.599 2.351 3.079 . 0 0 "[ . 1 . 2]" 1
55 1 20 LYS H 1 20 LYS QG 2.000 . 6.000 3.414 1.860 4.103 . 0 0 "[ . 1 . 2]" 1
56 1 20 LYS HA 1 20 LYS QB 2.000 . 3.500 2.451 2.200 2.551 . 0 0 "[ . 1 . 2]" 1
57 1 20 LYS HA 1 20 LYS QG 2.000 . 4.500 2.340 1.924 3.305 . 0 0 "[ . 1 . 2]" 1
58 1 21 CYS H 1 21 CYS QB 2.000 . 3.500 2.172 2.043 2.245 . 0 0 "[ . 1 . 2]" 1
59 1 21 CYS H 1 21 CYS HB3 2.000 . 2.700 2.475 2.100 2.701 0.001 2 0 "[ . 1 . 2]" 1
60 1 21 CYS H 1 21 CYS HB2 2.000 . 2.700 2.486 2.201 2.794 0.094 1 0 "[ . 1 . 2]" 1
61 1 21 CYS HA 1 21 CYS HB2 2.000 . 2.500 2.522 2.364 2.629 0.129 2 0 "[ . 1 . 2]" 1
62 1 22 LYS H 1 22 LYS QG 2.000 . 6.000 3.740 2.798 4.333 . 0 0 "[ . 1 . 2]" 1
63 1 22 LYS H 1 22 LYS QB 2.000 . 4.500 2.303 1.981 2.740 . 0 0 "[ . 1 . 2]" 1
64 1 22 LYS HA 1 22 LYS QB 2.000 . 3.500 2.482 2.375 2.551 . 0 0 "[ . 1 . 2]" 1
65 1 22 LYS HA 1 22 LYS QD 2.000 . 6.000 3.133 1.902 3.942 . 0 0 "[ . 1 . 2]" 1
66 1 23 ARG H 1 23 ARG QD 2.000 . 7.000 3.549 1.765 4.692 0.035 1 0 "[ . 1 . 2]" 1
67 1 23 ARG H 1 23 ARG QB 2.000 . 3.700 2.393 1.928 3.117 . 0 0 "[ . 1 . 2]" 1
68 1 23 ARG H 1 23 ARG QG 2.000 . 4.500 3.122 1.906 4.169 . 0 0 "[ . 1 . 2]" 1
69 1 23 ARG HA 1 23 ARG QB 2.000 . 3.500 2.250 2.158 2.532 . 0 0 "[ . 1 . 2]" 1
70 1 23 ARG HE 1 23 ARG QG 2.000 . 4.500 2.322 1.969 2.921 . 0 0 "[ . 1 . 2]" 1
71 1 23 ARG QB 1 23 ARG HE 2.000 . 4.500 2.616 1.707 3.869 0.093 9 0 "[ . 1 . 2]" 1
72 1 24 ARG H 1 24 ARG QB 2.000 . 4.500 2.367 2.023 2.733 . 0 0 "[ . 1 . 2]" 1
73 1 24 ARG H 1 24 ARG QG 2.000 . 4.500 3.423 1.798 4.064 0.002 10 0 "[ . 1 . 2]" 1
74 1 24 ARG H 1 24 ARG QD 2.000 . 6.000 4.222 2.481 5.180 . 0 0 "[ . 1 . 2]" 1
75 1 24 ARG HA 1 24 ARG QB 2.000 . 3.500 2.412 2.200 2.551 . 0 0 "[ . 1 . 2]" 1
76 1 24 ARG HA 1 24 ARG QG 2.000 . 6.000 2.581 1.982 3.338 . 0 0 "[ . 1 . 2]" 1
77 1 24 ARG QB 1 24 ARG HE 2.000 . 6.000 3.451 1.838 4.303 . 0 0 "[ . 1 . 2]" 1
78 1 26 THR H 1 26 THR HB 2.000 . 3.500 3.262 2.819 3.692 0.192 20 0 "[ . 1 . 2]" 1
79 1 26 THR H 1 26 THR MG 2.000 . 5.000 2.434 1.835 3.233 . 0 0 "[ . 1 . 2]" 1
80 1 26 THR HA 1 26 THR MG 2.000 . 5.000 3.022 2.132 3.216 . 0 0 "[ . 1 . 2]" 1
81 1 26 THR HB 1 26 THR MG 2.000 . 4.000 2.130 2.104 2.148 . 0 0 "[ . 1 . 2]" 1
82 1 26 THR HA 1 26 THR HB 2.000 . 2.500 2.448 2.275 2.616 0.116 1 0 "[ . 1 . 2]" 1
83 1 27 ASN H 1 27 ASN QB 2.000 . 3.700 3.015 2.583 3.427 . 0 0 "[ . 1 . 2]" 1
84 1 27 ASN QB 1 27 ASN QD 2.000 . 5.500 2.471 2.178 2.816 . 0 0 "[ . 1 . 2]" 1
85 1 27 ASN HA 1 27 ASN QB 2.000 . 3.500 2.273 2.158 2.488 . 0 0 "[ . 1 . 2]" 1
86 1 28 ALA H 1 28 ALA MB 2.000 . 4.200 2.765 1.981 2.939 . 0 0 "[ . 1 . 2]" 1
87 1 28 ALA HA 1 28 ALA MB 2.000 . 4.000 2.127 2.111 2.154 . 0 0 "[ . 1 . 2]" 1
88 1 29 GLU H 1 29 GLU QB 2.000 . 3.700 3.193 2.808 3.473 . 0 0 "[ . 1 . 2]" 1
89 1 29 GLU H 1 29 GLU QG 2.000 . 6.000 3.209 2.359 4.314 . 0 0 "[ . 1 . 2]" 1
90 1 29 GLU HA 1 29 GLU QG 2.000 . 6.000 2.900 1.997 3.444 . 0 0 "[ . 1 . 2]" 1
91 1 29 GLU HA 1 29 GLU QB 2.000 . 3.500 2.283 2.183 2.546 . 0 0 "[ . 1 . 2]" 1
92 1 30 LYS H 1 30 LYS HB2 2.000 . 2.700 2.370 2.103 2.737 0.037 16 0 "[ . 1 . 2]" 1
93 1 30 LYS H 1 30 LYS QG 2.000 . 6.000 3.541 2.959 4.067 . 0 0 "[ . 1 . 2]" 1
94 1 30 LYS H 1 30 LYS QD 2.000 . 6.000 3.531 2.500 4.297 . 0 0 "[ . 1 . 2]" 1
95 1 30 LYS HA 1 30 LYS QG 2.000 . 3.500 2.613 2.211 2.953 . 0 0 "[ . 1 . 2]" 1
96 1 30 LYS HA 1 30 LYS HB3 2.000 . 2.500 2.638 2.548 2.733 0.233 11 0 "[ . 1 . 2]" 1
97 1 30 LYS QE 1 30 LYS QZ 2.000 . 4.500 1.870 1.849 1.881 . 0 0 "[ . 1 . 2]" 1
98 1 31 ARG H 1 31 ARG QB 2.000 . 3.500 2.459 2.320 2.606 . 0 0 "[ . 1 . 2]" 1
99 1 31 ARG HA 1 31 ARG QG 2.000 . 4.500 2.151 1.939 2.487 . 0 0 "[ . 1 . 2]" 1
100 1 31 ARG HA 1 31 ARG QB 2.000 . 3.500 2.507 2.305 2.548 . 0 0 "[ . 1 . 2]" 1
101 1 31 ARG HA 1 31 ARG QD 2.000 . 6.000 3.653 1.954 4.044 . 0 0 "[ . 1 . 2]" 1
102 1 32 CYS H 1 32 CYS HB2 2.000 . 2.700 2.433 2.261 2.619 . 0 0 "[ . 1 . 2]" 1
103 1 32 CYS HA 1 32 CYS HB3 2.000 . 2.500 2.488 2.409 2.573 0.073 3 0 "[ . 1 . 2]" 1
104 1 33 ARG H 1 33 ARG QB 2.000 . 4.500 2.816 2.400 3.361 . 0 0 "[ . 1 . 2]" 1
105 1 33 ARG H 1 33 ARG QG 2.000 . 4.500 2.881 2.219 4.121 . 0 0 "[ . 1 . 2]" 1
106 1 33 ARG H 1 33 ARG QD 2.000 . 6.000 4.442 3.303 4.921 . 0 0 "[ . 1 . 2]" 1
107 1 33 ARG HA 1 33 ARG HE 2.000 . 6.000 5.179 4.660 5.810 . 0 0 "[ . 1 . 2]" 1
108 1 33 ARG QB 1 33 ARG HE 2.000 . 4.500 3.511 2.568 4.144 . 0 0 "[ . 1 . 2]" 1
109 1 33 ARG HE 1 33 ARG QG 2.000 . 3.500 2.179 1.936 2.881 . 0 0 "[ . 1 . 2]" 1
110 1 33 ARG HA 1 33 ARG QB 2.000 . 3.500 2.339 2.172 2.544 . 0 0 "[ . 1 . 2]" 1
111 1 33 ARG H 1 33 ARG HE 2.000 . 6.000 4.816 4.292 5.203 . 0 0 "[ . 1 . 2]" 1
112 1 1 GLY QA 1 2 ASP QB 2.000 . 5.500 3.827 3.470 4.249 . 0 0 "[ . 1 . 2]" 1
113 1 1 GLY QA 1 2 ASP H 2.000 . 4.500 2.303 2.160 2.883 . 0 0 "[ . 1 . 2]" 1
114 1 2 ASP HA 1 3 CYS HB3 2.000 . 6.000 4.797 4.378 5.247 . 0 0 "[ . 1 . 2]" 1
115 1 2 ASP H 1 3 CYS H 2.000 . 5.000 3.755 2.741 4.591 . 0 0 "[ . 1 . 2]" 1
116 1 2 ASP HA 1 3 CYS H 2.000 . 2.700 2.373 2.203 2.706 0.006 18 0 "[ . 1 . 2]" 1
117 1 2 ASP QB 1 3 CYS H 2.000 . 6.000 3.880 3.465 4.080 . 0 0 "[ . 1 . 2]" 1
118 1 3 CYS H 1 4 LEU H 2.000 . 6.000 4.525 4.191 4.710 . 0 0 "[ . 1 . 2]" 1
119 1 3 CYS HA 1 4 LEU H 2.000 . 3.500 2.492 2.336 2.932 . 0 0 "[ . 1 . 2]" 1
120 1 3 CYS HB3 1 4 LEU H 2.000 . 5.000 3.821 3.444 4.089 . 0 0 "[ . 1 . 2]" 1
121 1 3 CYS HB2 1 4 LEU H 2.000 . 3.500 2.517 1.971 2.858 . 0 0 "[ . 1 . 2]" 1
122 1 4 LEU H 1 5 PRO QD 2.000 . 7.000 4.367 4.345 4.396 . 0 0 "[ . 1 . 2]" 1
123 1 4 LEU HA 1 5 PRO QD 2.000 . 3.500 2.149 2.074 2.194 . 0 0 "[ . 1 . 2]" 1
124 1 4 LEU QB 1 5 PRO QD 2.000 . 5.500 1.863 1.787 2.133 0.013 7 0 "[ . 1 . 2]" 1
125 1 4 LEU QD 1 5 PRO QD 2.000 . 7.500 2.663 2.260 2.959 . 0 0 "[ . 1 . 2]" 1
126 1 5 PRO HA 1 6 HIS QB 2.000 . 6.000 4.081 4.029 4.139 . 0 0 "[ . 1 . 2]" 1
127 1 5 PRO QG 1 6 HIS H 2.000 . 7.000 4.129 3.905 4.291 . 0 0 "[ . 1 . 2]" 1
128 1 5 PRO QD 1 6 HIS H 2.000 . 7.000 4.957 4.882 5.017 . 0 0 "[ . 1 . 2]" 1
129 1 5 PRO HA 1 6 HIS H 2.000 . 2.700 2.484 2.399 2.600 . 0 0 "[ . 1 . 2]" 1
130 1 5 PRO QB 1 6 HIS H 2.000 . 3.700 2.578 2.304 2.798 . 0 0 "[ . 1 . 2]" 1
131 1 6 HIS H 1 7 LEU H 2.000 . 6.000 3.012 2.891 3.099 . 0 0 "[ . 1 . 2]" 1
132 1 6 HIS HA 1 7 LEU H 2.000 . 2.700 2.901 2.827 2.959 0.259 16 0 "[ . 1 . 2]" 1
133 1 6 HIS QB 1 7 LEU H 2.000 . 7.000 3.869 3.770 4.048 . 0 0 "[ . 1 . 2]" 1
134 1 6 HIS HD2 1 7 LEU H 2.000 . 5.000 4.850 4.692 5.096 0.096 13 0 "[ . 1 . 2]" 1
135 1 6 HIS HE1 1 7 LEU HG 2.000 . 5.000 4.958 4.764 5.040 0.040 18 0 "[ . 1 . 2]" 1
136 1 6 HIS HE1 1 7 LEU QD 2.000 . 6.500 4.446 3.497 4.848 . 0 0 "[ . 1 . 2]" 1
137 1 6 HIS HD2 1 7 LEU HG 2.000 . 5.000 4.861 4.615 5.067 0.067 19 0 "[ . 1 . 2]" 1
138 1 6 HIS HD2 1 7 LEU QD 2.000 . 6.500 4.177 2.377 4.902 . 0 0 "[ . 1 . 2]" 1
139 1 6 HIS HD2 1 7 LEU QB 2.000 . 7.000 5.322 4.071 5.865 . 0 0 "[ . 1 . 2]" 1
140 1 6 HIS HA 1 7 LEU QD 2.000 . 7.500 4.720 4.257 5.040 . 0 0 "[ . 1 . 2]" 1
141 1 7 LEU H 1 8 LYS H 2.000 . 3.500 1.957 1.762 2.526 0.038 12 0 "[ . 1 . 2]" 1
142 1 7 LEU HA 1 8 LYS H 2.000 . 3.500 3.094 2.731 3.392 . 0 0 "[ . 1 . 2]" 1
143 1 7 LEU QB 1 8 LYS H 2.000 . 6.000 3.647 3.356 3.907 . 0 0 "[ . 1 . 2]" 1
144 1 7 LEU QD 1 8 LYS H 2.000 . 7.500 4.153 3.624 4.566 . 0 0 "[ . 1 . 2]" 1
145 1 8 LYS H 1 9 ARG H 2.000 . 6.000 4.485 4.216 4.626 . 0 0 "[ . 1 . 2]" 1
146 1 8 LYS HA 1 9 ARG H 2.000 . 2.700 2.378 2.229 2.642 . 0 0 "[ . 1 . 2]" 1
147 1 8 LYS QB 1 9 ARG H 2.000 . 4.500 3.314 2.153 3.772 . 0 0 "[ . 1 . 2]" 1
148 1 9 ARG QD 1 10 CYS H 2.000 . 6.000 3.410 1.848 4.713 . 0 0 "[ . 1 . 2]" 1
149 1 9 ARG H 1 10 CYS H 2.000 . 6.000 4.657 4.579 4.702 . 0 0 "[ . 1 . 2]" 1
150 1 9 ARG QG 1 10 CYS H 2.000 . 7.000 2.657 1.853 4.288 . 0 0 "[ . 1 . 2]" 1
151 1 9 ARG HA 1 10 CYS H 2.000 . 2.700 2.286 2.220 2.480 . 0 0 "[ . 1 . 2]" 1
152 1 9 ARG QB 1 10 CYS H 2.000 . 6.000 3.575 2.922 3.831 . 0 0 "[ . 1 . 2]" 1
153 1 10 CYS H 1 11 LYS H 2.000 . 6.000 4.467 4.298 4.593 . 0 0 "[ . 1 . 2]" 1
154 1 10 CYS HA 1 11 LYS H 2.000 . 2.700 2.277 2.192 2.471 . 0 0 "[ . 1 . 2]" 1
155 1 10 CYS QB 1 11 LYS H 2.000 . 3.700 3.023 2.533 3.313 . 0 0 "[ . 1 . 2]" 1
156 1 10 CYS HA 1 11 LYS QB 2.000 . 6.000 4.093 3.935 4.661 . 0 0 "[ . 1 . 2]" 1
157 1 11 LYS H 1 12 ALA H 2.000 . 2.700 2.331 2.071 2.525 . 0 0 "[ . 1 . 2]" 1
158 1 11 LYS HA 1 12 ALA H 2.000 . 5.000 3.449 3.380 3.556 . 0 0 "[ . 1 . 2]" 1
159 1 11 LYS QB 1 12 ALA H 2.000 . 3.700 2.993 2.666 3.195 . 0 0 "[ . 1 . 2]" 1
160 1 12 ALA H 1 13 ASP H 2.000 . 6.000 4.340 4.163 4.495 . 0 0 "[ . 1 . 2]" 1
161 1 12 ALA HA 1 13 ASP H 2.000 . 2.700 2.306 2.209 2.454 . 0 0 "[ . 1 . 2]" 1
162 1 12 ALA MB 1 13 ASP H 2.000 . 5.000 2.930 2.634 3.221 . 0 0 "[ . 1 . 2]" 1
163 1 13 ASP HA 1 14 ASN H 2.000 . 5.000 3.553 3.525 3.589 . 0 0 "[ . 1 . 2]" 1
164 1 13 ASP H 1 14 ASN H 2.000 . 3.500 2.888 2.726 3.017 . 0 0 "[ . 1 . 2]" 1
165 1 13 ASP HB3 1 14 ASN H 2.000 . 5.000 3.751 3.360 3.906 . 0 0 "[ . 1 . 2]" 1
166 1 13 ASP HB2 1 14 ASN H 2.000 . 2.700 2.624 2.306 2.752 0.052 6 0 "[ . 1 . 2]" 1
167 1 14 ASN H 1 15 ASP H 2.000 . 3.500 2.876 2.369 3.472 . 0 0 "[ . 1 . 2]" 1
168 1 14 ASN QB 1 15 ASP H 2.000 . 4.500 3.668 2.982 4.079 . 0 0 "[ . 1 . 2]" 1
169 1 15 ASP H 1 16 CYS H 2.000 . 3.500 2.296 1.828 2.996 . 0 0 "[ . 1 . 2]" 1
170 1 15 ASP HA 1 16 CYS H 2.000 . 3.500 3.486 3.436 3.541 0.041 6 0 "[ . 1 . 2]" 1
171 1 15 ASP HB2 1 16 CYS H 2.000 . 3.500 3.359 3.143 3.520 0.020 15 0 "[ . 1 . 2]" 1
172 1 15 ASP HB3 1 16 CYS H 2.000 . 5.000 3.170 2.832 3.389 . 0 0 "[ . 1 . 2]" 1
173 1 16 CYS H 1 17 CYS H 2.000 . 6.000 4.645 4.617 4.671 . 0 0 "[ . 1 . 2]" 1
174 1 16 CYS HA 1 17 CYS H 2.000 . 2.700 2.411 2.333 2.498 . 0 0 "[ . 1 . 2]" 1
175 1 16 CYS HB3 1 17 CYS H 2.000 . 5.000 2.704 2.494 2.934 . 0 0 "[ . 1 . 2]" 1
176 1 16 CYS HB2 1 17 CYS H 2.000 . 6.000 3.700 3.451 3.923 . 0 0 "[ . 1 . 2]" 1
177 1 17 CYS HA 1 18 GLY H 2.000 . 5.000 3.403 3.365 3.450 . 0 0 "[ . 1 . 2]" 1
178 1 17 CYS HB3 1 18 GLY H 2.000 . 5.000 3.911 3.469 4.180 . 0 0 "[ . 1 . 2]" 1
179 1 17 CYS HB2 1 18 GLY H 2.000 . 3.500 3.381 3.150 3.600 0.100 6 0 "[ . 1 . 2]" 1
180 1 17 CYS H 1 18 GLY H 2.000 . 3.500 2.438 2.364 2.537 . 0 0 "[ . 1 . 2]" 1
181 1 18 GLY QA 1 19 LYS H 2.000 . 4.500 2.921 2.885 2.936 . 0 0 "[ . 1 . 2]" 1
182 1 18 GLY H 1 19 LYS H 2.000 . 3.500 2.190 2.082 2.290 . 0 0 "[ . 1 . 2]" 1
183 1 19 LYS HA 1 20 LYS H 2.000 . 3.500 3.119 2.919 3.216 . 0 0 "[ . 1 . 2]" 1
184 1 19 LYS H 1 20 LYS H 2.000 . 3.500 2.634 2.530 2.680 . 0 0 "[ . 1 . 2]" 1
185 1 19 LYS QB 1 20 LYS H 2.000 . 6.000 3.616 3.462 3.895 . 0 0 "[ . 1 . 2]" 1
186 1 20 LYS QG 1 21 CYS H 2.000 . 7.000 4.170 3.693 4.606 . 0 0 "[ . 1 . 2]" 1
187 1 20 LYS QB 1 21 CYS H 2.000 . 7.000 3.958 3.846 4.061 . 0 0 "[ . 1 . 2]" 1
188 1 20 LYS HA 1 21 CYS H 2.000 . 2.700 2.472 2.338 2.623 . 0 0 "[ . 1 . 2]" 1
189 1 20 LYS H 1 21 CYS H 2.000 . 6.000 3.414 3.127 3.695 . 0 0 "[ . 1 . 2]" 1
190 1 21 CYS H 1 22 LYS H 2.000 . 6.000 4.606 4.449 4.702 . 0 0 "[ . 1 . 2]" 1
191 1 21 CYS HB3 1 22 LYS H 2.000 . 6.000 3.873 2.892 4.390 . 0 0 "[ . 1 . 2]" 1
192 1 21 CYS HB2 1 22 LYS H 2.000 . 5.000 4.208 3.845 4.628 . 0 0 "[ . 1 . 2]" 1
193 1 21 CYS HA 1 22 LYS H 2.000 . 2.700 2.418 2.247 2.772 0.072 19 0 "[ . 1 . 2]" 1
194 1 22 LYS HA 1 23 ARG H 2.000 . 2.700 2.261 2.147 2.437 . 0 0 "[ . 1 . 2]" 1
195 1 22 LYS H 1 23 ARG H 2.000 . 5.000 4.352 3.882 4.644 . 0 0 "[ . 1 . 2]" 1
196 1 22 LYS QB 1 23 ARG H 2.000 . 4.500 3.511 2.553 3.935 . 0 0 "[ . 1 . 2]" 1
197 1 23 ARG HA 1 24 ARG QB 2.000 . 6.000 4.107 3.655 4.478 . 0 0 "[ . 1 . 2]" 1
198 1 23 ARG HA 1 24 ARG H 2.000 . 2.700 2.560 2.269 2.745 0.045 9 0 "[ . 1 . 2]" 1
199 1 23 ARG H 1 24 ARG H 2.000 . 5.000 4.522 4.335 4.658 . 0 0 "[ . 1 . 2]" 1
200 1 23 ARG QB 1 24 ARG H 2.000 . 4.500 2.751 2.151 3.562 . 0 0 "[ . 1 . 2]" 1
201 1 24 ARG HA 1 25 GLY H 2.000 . 2.700 2.720 2.614 2.852 0.152 13 0 "[ . 1 . 2]" 1
202 1 24 ARG QB 1 25 GLY H 2.000 . 6.000 3.963 3.826 4.094 . 0 0 "[ . 1 . 2]" 1
203 1 25 GLY QA 1 26 THR MG 2.000 . 8.500 3.169 2.615 3.740 . 0 0 "[ . 1 . 2]" 1
204 1 25 GLY QA 1 26 THR H 2.000 . 3.700 2.304 2.167 2.682 . 0 0 "[ . 1 . 2]" 1
205 1 26 THR HA 1 27 ASN H 2.000 . 2.700 2.583 2.245 2.855 0.155 11 0 "[ . 1 . 2]" 1
206 1 26 THR H 1 27 ASN H 2.000 . 3.500 3.202 2.564 3.652 0.152 1 0 "[ . 1 . 2]" 1
207 1 26 THR MG 1 27 ASN H 2.000 . 6.500 3.974 3.560 4.422 . 0 0 "[ . 1 . 2]" 1
208 1 26 THR HB 1 27 ASN H 2.000 . 5.000 4.570 4.129 4.696 . 0 0 "[ . 1 . 2]" 1
209 1 27 ASN HA 1 28 ALA H 2.000 . 2.700 2.363 2.168 2.864 0.164 2 0 "[ . 1 . 2]" 1
210 1 27 ASN QB 1 28 ALA H 2.000 . 6.000 3.128 1.883 3.919 . 0 0 "[ . 1 . 2]" 1
211 1 28 ALA MB 1 29 GLU HA 2.000 . 6.500 4.260 3.987 4.497 . 0 0 "[ . 1 . 2]" 1
212 1 28 ALA HA 1 29 GLU H 2.000 . 3.500 3.534 3.263 3.620 0.120 18 0 "[ . 1 . 2]" 1
213 1 28 ALA MB 1 29 GLU H 2.000 . 5.000 2.223 1.739 2.709 0.061 13 0 "[ . 1 . 2]" 1
214 1 29 GLU H 1 30 LYS H 2.000 . 6.000 3.036 2.455 4.375 . 0 0 "[ . 1 . 2]" 1
215 1 29 GLU HA 1 30 LYS H 2.000 . 2.700 2.563 2.271 2.770 0.070 4 0 "[ . 1 . 2]" 1
216 1 29 GLU HA 1 30 LYS QD 2.000 . 6.000 4.764 4.025 5.443 . 0 0 "[ . 1 . 2]" 1
217 1 29 GLU HA 1 30 LYS QB 2.000 . 7.000 4.591 4.212 4.939 . 0 0 "[ . 1 . 2]" 1
218 1 29 GLU QB 1 30 LYS H 2.000 . 6.000 3.863 2.740 4.106 . 0 0 "[ . 1 . 2]" 1
219 1 29 GLU QG 1 30 LYS H 2.000 . 7.000 4.076 3.365 4.638 . 0 0 "[ . 1 . 2]" 1
220 1 30 LYS HA 1 31 ARG H 2.000 . 3.500 3.520 3.485 3.576 0.076 14 0 "[ . 1 . 2]" 1
221 1 30 LYS H 1 31 ARG H 2.000 . 6.000 2.849 2.423 3.143 . 0 0 "[ . 1 . 2]" 1
222 1 30 LYS HB3 1 31 ARG H 2.000 . 3.500 2.278 1.790 3.033 0.010 11 0 "[ . 1 . 2]" 1
223 1 30 LYS HB2 1 31 ARG H 2.000 . 5.000 2.272 2.138 2.508 . 0 0 "[ . 1 . 2]" 1
224 1 30 LYS QG 1 31 ARG H 2.000 . 6.000 3.895 3.690 4.087 . 0 0 "[ . 1 . 2]" 1
225 1 31 ARG H 1 32 CYS H 2.000 . 6.000 4.418 4.322 4.538 . 0 0 "[ . 1 . 2]" 1
226 1 31 ARG HA 1 32 CYS H 2.000 . 2.700 2.271 2.220 2.345 . 0 0 "[ . 1 . 2]" 1
227 1 31 ARG QB 1 32 CYS H 2.000 . 4.500 3.338 2.962 3.592 . 0 0 "[ . 1 . 2]" 1
228 1 32 CYS H 1 33 ARG HE 2.000 . 6.000 4.719 4.347 5.159 . 0 0 "[ . 1 . 2]" 1
229 1 32 CYS HA 1 33 ARG H 2.000 . 2.700 2.243 2.212 2.343 . 0 0 "[ . 1 . 2]" 1
230 1 32 CYS HB3 1 33 ARG H 2.000 . 5.000 3.599 3.083 4.123 . 0 0 "[ . 1 . 2]" 1
231 1 32 CYS HB2 1 33 ARG H 2.000 . 5.000 4.334 4.075 4.475 . 0 0 "[ . 1 . 2]" 1
232 1 1 GLY QA 1 3 CYS H 2.000 . 6.000 4.761 3.593 5.339 . 0 0 "[ . 1 . 2]" 1
233 1 4 LEU QD 1 8 LYS QG 2.000 . 8.500 3.869 2.937 4.981 . 0 0 "[ . 1 . 2]" 1
234 1 4 LEU QD 1 8 LYS QE 2.000 . 8.500 4.108 1.846 5.617 . 0 0 "[ . 1 . 2]" 1
235 1 4 LEU QB 1 8 LYS QD 2.000 . 7.000 4.189 2.785 5.420 . 0 0 "[ . 1 . 2]" 1
236 1 4 LEU HA 1 8 LYS QG 2.000 . 7.000 5.676 4.787 6.280 . 0 0 "[ . 1 . 2]" 1
237 1 5 PRO QD 1 8 LYS QG 2.000 . 8.000 3.584 2.592 4.169 . 0 0 "[ . 1 . 2]" 1
238 1 5 PRO QD 1 8 LYS QD 2.000 . 7.000 3.206 2.176 4.792 . 0 0 "[ . 1 . 2]" 1
239 1 6 HIS HA 1 8 LYS H 2.000 . 5.000 4.103 3.827 4.442 . 0 0 "[ . 1 . 2]" 1
240 1 10 CYS HA 1 12 ALA H 2.000 . 5.000 3.808 3.445 4.138 . 0 0 "[ . 1 . 2]" 1
241 1 10 CYS QB 1 12 ALA H 2.000 . 4.500 2.844 2.523 3.220 . 0 0 "[ . 1 . 2]" 1
242 1 10 CYS HA 1 15 ASP HB3 2.000 . 6.000 3.298 2.474 3.759 . 0 0 "[ . 1 . 2]" 1
243 1 10 CYS HA 1 15 ASP HB2 2.000 . 5.000 4.310 3.473 4.775 . 0 0 "[ . 1 . 2]" 1
244 1 11 LYS H 1 15 ASP HB2 2.000 . 5.000 3.401 3.076 3.883 . 0 0 "[ . 1 . 2]" 1
245 1 11 LYS H 1 15 ASP HB3 2.000 . 5.000 3.116 2.575 3.432 . 0 0 "[ . 1 . 2]" 1
246 1 11 LYS HA 1 15 ASP HB3 2.000 . 6.000 5.820 5.474 6.023 0.023 8 0 "[ . 1 . 2]" 1
247 1 11 LYS HA 1 15 ASP HB2 2.000 . 6.000 5.468 5.192 5.803 . 0 0 "[ . 1 . 2]" 1
248 1 12 ALA HA 1 14 ASN H 2.000 . 5.000 4.166 3.864 4.607 . 0 0 "[ . 1 . 2]" 1
249 1 12 ALA MB 1 16 CYS H 2.000 . 7.500 5.115 4.587 5.750 . 0 0 "[ . 1 . 2]" 1
250 1 12 ALA H 1 15 ASP HB3 2.000 . 6.000 3.127 2.834 3.384 . 0 0 "[ . 1 . 2]" 1
251 1 12 ALA H 1 15 ASP HB2 2.000 . 5.000 2.172 1.909 2.463 . 0 0 "[ . 1 . 2]" 1
252 1 12 ALA MB 1 14 ASN H 2.000 . 5.000 2.673 2.493 3.017 . 0 0 "[ . 1 . 2]" 1
253 1 12 ALA MB 1 15 ASP H 2.000 . 6.500 3.227 2.177 4.253 . 0 0 "[ . 1 . 2]" 1
254 1 13 ASP HB3 1 15 ASP H 2.000 . 6.000 5.314 5.127 5.658 . 0 0 "[ . 1 . 2]" 1
255 1 13 ASP HB2 1 15 ASP H 2.000 . 6.000 4.942 4.691 5.251 . 0 0 "[ . 1 . 2]" 1
256 1 13 ASP H 1 15 ASP H 2.000 . 6.000 4.467 3.943 5.160 . 0 0 "[ . 1 . 2]" 1
257 1 13 ASP HA 1 15 ASP H 2.000 . 6.000 3.931 3.613 4.399 . 0 0 "[ . 1 . 2]" 1
258 1 13 ASP HA 1 16 CYS H 2.000 . 6.000 4.666 4.173 5.079 . 0 0 "[ . 1 . 2]" 1
259 1 14 ASN H 1 16 CYS H 2.000 . 6.000 4.824 4.375 5.266 . 0 0 "[ . 1 . 2]" 1
260 1 15 ASP H 1 19 LYS HA 2.000 . 6.000 4.625 3.514 5.325 . 0 0 "[ . 1 . 2]" 1
261 1 16 CYS HA 1 19 LYS H 2.000 . 6.000 4.558 4.438 4.683 . 0 0 "[ . 1 . 2]" 1
262 1 16 CYS H 1 19 LYS H 2.000 . 5.000 4.040 3.698 4.239 . 0 0 "[ . 1 . 2]" 1
263 1 16 CYS H 1 19 LYS HA 2.000 . 5.000 3.979 3.496 4.276 . 0 0 "[ . 1 . 2]" 1
264 1 16 CYS HB3 1 18 GLY H 2.000 . 3.500 2.498 2.279 2.693 . 0 0 "[ . 1 . 2]" 1
265 1 16 CYS HB3 1 20 LYS H 2.000 . 5.000 3.867 3.472 4.185 . 0 0 "[ . 1 . 2]" 1
266 1 16 CYS HB3 1 19 LYS H 2.000 . 3.500 3.532 3.332 3.613 0.113 19 0 "[ . 1 . 2]" 1
267 1 16 CYS HB2 1 18 GLY H 2.000 . 5.000 2.885 2.607 3.049 . 0 0 "[ . 1 . 2]" 1
268 1 16 CYS HB2 1 20 LYS H 2.000 . 3.500 2.856 2.218 3.277 . 0 0 "[ . 1 . 2]" 1
269 1 16 CYS HB2 1 19 LYS H 2.000 . 2.700 2.624 2.331 2.740 0.040 15 0 "[ . 1 . 2]" 1
270 1 16 CYS HB3 1 19 LYS HA 2.000 . 6.000 5.113 4.939 5.238 . 0 0 "[ . 1 . 2]" 1
271 1 16 CYS HB2 1 19 LYS HA 2.000 . 3.500 3.547 3.410 3.617 0.117 4 0 "[ . 1 . 2]" 1
272 1 17 CYS H 1 19 LYS H 2.000 . 6.000 3.957 3.866 4.085 . 0 0 "[ . 1 . 2]" 1
273 1 17 CYS HA 1 19 LYS H 2.000 . 6.000 3.719 3.526 3.912 . 0 0 "[ . 1 . 2]" 1
274 1 23 ARG HE 1 28 ALA HA 2.000 . 5.000 4.614 3.761 5.121 0.121 1 0 "[ . 1 . 2]" 1
275 1 23 ARG QD 1 27 ASN H 2.000 . 7.000 4.014 1.820 5.466 . 0 0 "[ . 1 . 2]" 1
276 1 23 ARG HE 1 28 ALA MB 2.000 . 7.500 2.670 1.690 5.682 0.110 18 0 "[ . 1 . 2]" 1
277 1 23 ARG QD 1 28 ALA H 2.000 . 7.000 4.378 2.377 5.410 . 0 0 "[ . 1 . 2]" 1
278 1 23 ARG QD 1 29 GLU H 2.000 . 7.000 4.343 1.793 5.535 0.007 11 0 "[ . 1 . 2]" 1
279 1 24 ARG H 1 28 ALA MB 2.000 . 6.500 4.534 3.069 5.260 . 0 0 "[ . 1 . 2]" 1
280 1 25 GLY H 1 28 ALA MB 2.000 . 6.500 5.057 4.362 5.284 . 0 0 "[ . 1 . 2]" 1
281 1 25 GLY QA 1 27 ASN H 2.000 . 7.000 4.389 3.485 5.032 . 0 0 "[ . 1 . 2]" 1
282 1 27 ASN HA 1 29 GLU H 2.000 . 6.000 4.486 3.888 5.727 . 0 0 "[ . 1 . 2]" 1
283 1 27 ASN QB 1 29 GLU H 2.000 . 6.000 5.437 5.168 5.569 . 0 0 "[ . 1 . 2]" 1
284 1 30 LYS HA 1 33 ARG HE 2.000 . 6.000 6.055 5.984 6.095 0.095 19 0 "[ . 1 . 2]" 1
285 1 31 ARG QB 1 33 ARG HE 2.000 . 6.000 1.955 1.758 2.397 0.042 2 0 "[ . 1 . 2]" 1
286 1 31 ARG H 1 33 ARG HE 2.000 . 5.000 2.771 2.476 3.190 . 0 0 "[ . 1 . 2]" 1
287 1 3 CYS H 1 17 CYS HA 2.000 . 6.000 5.171 4.606 5.970 . 0 0 "[ . 1 . 2]" 1
288 1 3 CYS HA 1 17 CYS HB2 2.000 . 7.000 6.084 5.312 6.421 . 0 0 "[ . 1 . 2]" 1
289 1 3 CYS HB3 1 16 CYS HA 2.000 . 6.000 5.425 5.129 5.803 . 0 0 "[ . 1 . 2]" 1
290 1 3 CYS HB3 1 17 CYS H 2.000 . 5.000 4.987 4.839 5.078 0.078 6 0 "[ . 1 . 2]" 1
291 1 3 CYS HB2 1 17 CYS H 2.000 . 3.500 3.304 3.135 3.487 . 0 0 "[ . 1 . 2]" 1
292 1 3 CYS HB3 1 17 CYS HA 2.000 . 5.000 3.087 2.754 3.642 . 0 0 "[ . 1 . 2]" 1
293 1 3 CYS HB2 1 17 CYS HA 2.000 . 3.500 2.161 1.839 2.608 . 0 0 "[ . 1 . 2]" 1
294 1 4 LEU QD 1 32 CYS H 2.000 . 7.500 5.065 4.545 5.498 . 0 0 "[ . 1 . 2]" 1
295 1 4 LEU QB 1 32 CYS HB2 2.000 . 7.000 4.442 3.874 4.910 . 0 0 "[ . 1 . 2]" 1
296 1 4 LEU QD 1 16 CYS H 2.000 . 7.500 3.590 3.246 4.009 . 0 0 "[ . 1 . 2]" 1
297 1 4 LEU QB 1 16 CYS H 2.000 . 7.000 3.922 3.634 4.164 . 0 0 "[ . 1 . 2]" 1
298 1 4 LEU HG 1 16 CYS HA 2.000 . 5.000 3.706 2.832 4.320 . 0 0 "[ . 1 . 2]" 1
299 1 4 LEU H 1 15 ASP HA 2.000 . 6.000 4.107 3.762 5.421 . 0 0 "[ . 1 . 2]" 1
300 1 4 LEU QD 1 15 ASP H 2.000 . 7.500 4.149 3.881 4.657 . 0 0 "[ . 1 . 2]" 1
301 1 4 LEU QD 1 15 ASP HB2 2.000 . 5.000 3.091 3.000 3.283 . 0 0 "[ . 1 . 2]" 1
302 1 4 LEU QD 1 12 ALA H 2.000 . 7.500 3.808 3.308 4.212 . 0 0 "[ . 1 . 2]" 1
303 1 4 LEU QD 1 11 LYS H 2.000 . 7.500 2.819 2.149 3.431 . 0 0 "[ . 1 . 2]" 1
304 1 4 LEU QD 1 15 ASP HB3 2.000 . 5.000 1.752 1.670 1.889 0.130 15 0 "[ . 1 . 2]" 1
305 1 4 LEU H 1 16 CYS H 2.000 . 6.000 4.199 3.866 5.007 . 0 0 "[ . 1 . 2]" 1
306 1 4 LEU H 1 17 CYS HA 2.000 . 6.000 4.241 3.547 4.588 . 0 0 "[ . 1 . 2]" 1
307 1 4 LEU HA 1 17 CYS H 2.000 . 6.000 4.708 4.599 5.011 . 0 0 "[ . 1 . 2]" 1
308 1 4 LEU H 1 17 CYS H 2.000 . 3.500 3.445 2.847 3.552 0.052 18 0 "[ . 1 . 2]" 1
309 1 4 LEU H 1 16 CYS HA 2.000 . 3.500 2.435 1.963 2.725 . 0 0 "[ . 1 . 2]" 1
310 1 4 LEU QB 1 17 CYS H 2.000 . 6.000 3.672 3.452 3.843 . 0 0 "[ . 1 . 2]" 1
311 1 4 LEU QB 1 16 CYS HA 2.000 . 4.500 1.833 1.773 1.950 0.027 17 0 "[ . 1 . 2]" 1
312 1 4 LEU QD 1 10 CYS HA 2.000 . 7.500 2.325 1.757 2.990 0.043 16 0 "[ . 1 . 2]" 1
313 1 4 LEU QD 1 16 CYS HA 2.000 . 6.500 3.100 2.622 3.578 . 0 0 "[ . 1 . 2]" 1
314 1 5 PRO HA 1 17 CYS HB2 2.000 . 6.000 3.361 3.088 3.989 . 0 0 "[ . 1 . 2]" 1
315 1 5 PRO HA 1 17 CYS H 2.000 . 6.000 3.858 3.516 4.501 . 0 0 "[ . 1 . 2]" 1
316 1 5 PRO QG 1 16 CYS HA 2.000 . 6.000 5.411 5.319 5.537 . 0 0 "[ . 1 . 2]" 1
317 1 5 PRO QD 1 16 CYS HA 2.000 . 6.000 4.473 4.342 4.552 . 0 0 "[ . 1 . 2]" 1
318 1 6 HIS HA 1 33 ARG H 2.000 . 6.000 4.523 3.426 5.178 . 0 0 "[ . 1 . 2]" 1
319 1 6 HIS HA 1 32 CYS HB2 2.000 . 3.500 2.633 2.048 2.993 . 0 0 "[ . 1 . 2]" 1
320 1 6 HIS HA 1 32 CYS HB3 2.000 . 5.000 1.897 1.793 2.302 0.007 3 0 "[ . 1 . 2]" 1
321 1 6 HIS HE1 1 33 ARG HA 2.000 . 6.000 4.597 3.927 6.156 0.156 5 0 "[ . 1 . 2]" 1
322 1 6 HIS HD2 1 33 ARG HA 2.000 . 3.500 2.360 1.930 2.963 . 0 0 "[ . 1 . 2]" 1
323 1 7 LEU H 1 32 CYS HA 2.000 . 6.000 5.285 5.115 5.445 . 0 0 "[ . 1 . 2]" 1
324 1 7 LEU HA 1 31 ARG HA 2.000 . 6.000 5.526 4.962 5.952 . 0 0 "[ . 1 . 2]" 1
325 1 7 LEU QB 1 31 ARG QD 2.000 . 8.000 4.646 3.465 5.810 . 0 0 "[ . 1 . 2]" 1
326 1 7 LEU QD 1 33 ARG HA 2.000 . 7.500 3.687 3.008 4.545 . 0 0 "[ . 1 . 2]" 1
327 1 7 LEU H 1 33 ARG HA 2.000 . 6.000 5.601 4.687 6.014 0.014 11 0 "[ . 1 . 2]" 1
328 1 7 LEU H 1 32 CYS H 2.000 . 5.000 4.315 4.121 4.802 . 0 0 "[ . 1 . 2]" 1
329 1 7 LEU H 1 32 CYS HB3 2.000 . 5.000 3.455 3.191 3.787 . 0 0 "[ . 1 . 2]" 1
330 1 7 LEU HA 1 32 CYS H 2.000 . 5.000 4.164 3.798 4.914 . 0 0 "[ . 1 . 2]" 1
331 1 7 LEU H 1 32 CYS HB2 2.000 . 3.500 2.345 2.099 2.890 . 0 0 "[ . 1 . 2]" 1
332 1 7 LEU H 1 31 ARG QB 2.000 . 7.000 5.953 5.430 6.384 . 0 0 "[ . 1 . 2]" 1
333 1 7 LEU QD 1 32 CYS H 2.000 . 7.500 4.957 4.489 5.659 . 0 0 "[ . 1 . 2]" 1
334 1 7 LEU QD 1 33 ARG HE 2.000 . 7.500 4.897 4.437 5.431 . 0 0 "[ . 1 . 2]" 1
335 1 7 LEU HA 1 31 ARG QB 2.000 . 6.000 4.145 3.533 4.790 . 0 0 "[ . 1 . 2]" 1
336 1 7 LEU HA 1 31 ARG QG 2.000 . 6.000 4.035 2.673 5.156 . 0 0 "[ . 1 . 2]" 1
337 1 7 LEU HA 1 31 ARG QD 2.000 . 6.000 3.965 2.509 5.391 . 0 0 "[ . 1 . 2]" 1
338 1 8 LYS H 1 32 CYS HB2 2.000 . 3.500 2.099 1.843 2.649 . 0 0 "[ . 1 . 2]" 1
339 1 8 LYS QB 1 32 CYS H 2.000 . 6.000 4.214 3.998 4.478 . 0 0 "[ . 1 . 2]" 1
340 1 8 LYS H 1 32 CYS H 2.000 . 3.500 2.932 2.297 3.534 0.034 16 0 "[ . 1 . 2]" 1
341 1 8 LYS H 1 32 CYS HB3 2.000 . 5.000 3.736 3.516 4.258 . 0 0 "[ . 1 . 2]" 1
342 1 9 ARG HE 1 29 GLU HA 2.000 . 6.000 5.738 4.667 6.011 0.011 18 0 "[ . 1 . 2]" 1
343 1 9 ARG HE 1 30 LYS H 2.000 . 6.000 5.114 3.787 5.823 . 0 0 "[ . 1 . 2]" 1
344 1 9 ARG QD 1 29 GLU QB 2.000 . 8.000 5.644 3.848 6.267 . 0 0 "[ . 1 . 2]" 1
345 1 9 ARG QD 1 29 GLU QG 2.000 . 8.000 5.477 3.948 6.367 . 0 0 "[ . 1 . 2]" 1
346 1 9 ARG HA 1 32 CYS H 2.000 . 3.500 3.570 3.517 3.618 0.118 19 0 "[ . 1 . 2]" 1
347 1 9 ARG H 1 31 ARG HA 2.000 . 6.000 4.061 3.857 4.341 . 0 0 "[ . 1 . 2]" 1
348 1 9 ARG H 1 32 CYS H 2.000 . 5.000 4.628 4.411 4.781 . 0 0 "[ . 1 . 2]" 1
349 1 9 ARG HA 1 31 ARG HA 2.000 . 2.500 1.939 1.838 2.108 . 0 0 "[ . 1 . 2]" 1
350 1 9 ARG HA 1 31 ARG QB 2.000 . 6.000 3.673 3.010 4.123 . 0 0 "[ . 1 . 2]" 1
351 1 10 CYS QB 1 16 CYS HA 2.000 . 7.000 4.074 3.782 4.425 . 0 0 "[ . 1 . 2]" 1
352 1 10 CYS H 1 30 LYS QB 2.000 . 6.000 5.021 4.848 5.270 . 0 0 "[ . 1 . 2]" 1
353 1 10 CYS QB 1 31 ARG HA 2.000 . 7.000 4.138 3.218 4.779 . 0 0 "[ . 1 . 2]" 1
354 1 10 CYS QB 1 32 CYS HA 2.000 . 6.000 3.918 3.045 4.782 . 0 0 "[ . 1 . 2]" 1
355 1 10 CYS H 1 32 CYS H 2.000 . 6.000 4.073 3.245 4.972 . 0 0 "[ . 1 . 2]" 1
356 1 10 CYS H 1 30 LYS H 2.000 . 6.000 4.499 3.698 5.291 . 0 0 "[ . 1 . 2]" 1
357 1 10 CYS H 1 31 ARG HA 2.000 . 3.500 2.918 2.267 3.420 . 0 0 "[ . 1 . 2]" 1
358 1 12 ALA HA 1 21 CYS HB2 2.000 . 6.000 5.974 5.707 6.069 0.069 14 0 "[ . 1 . 2]" 1
359 1 12 ALA HA 1 21 CYS HB3 2.000 . 6.000 5.549 5.208 6.050 0.050 17 0 "[ . 1 . 2]" 1
360 1 12 ALA H 1 21 CYS HB3 2.000 . 6.000 5.542 4.973 5.969 . 0 0 "[ . 1 . 2]" 1
361 1 12 ALA H 1 21 CYS HB2 2.000 . 6.000 5.173 4.658 5.565 . 0 0 "[ . 1 . 2]" 1
362 1 13 ASP HB3 1 19 LYS HA 2.000 . 6.000 5.430 4.482 6.047 0.047 14 0 "[ . 1 . 2]" 1
363 1 13 ASP HA 1 20 LYS HA 2.000 . 5.000 4.863 4.490 5.065 0.065 2 0 "[ . 1 . 2]" 1
364 1 13 ASP HA 1 20 LYS H 2.000 . 6.000 5.733 5.368 6.048 0.048 1 0 "[ . 1 . 2]" 1
365 1 13 ASP HB2 1 21 CYS H 2.000 . 6.000 4.928 4.488 5.271 . 0 0 "[ . 1 . 2]" 1
366 1 13 ASP H 1 21 CYS H 2.000 . 6.000 5.554 5.295 5.801 . 0 0 "[ . 1 . 2]" 1
367 1 13 ASP HA 1 21 CYS H 2.000 . 3.500 2.843 2.680 3.034 . 0 0 "[ . 1 . 2]" 1
368 1 13 ASP HB3 1 21 CYS H 2.000 . 6.000 3.499 2.941 4.022 . 0 0 "[ . 1 . 2]" 1
369 1 13 ASP HB3 1 28 ALA HA 2.000 . 6.000 5.953 5.523 6.075 0.075 3 0 "[ . 1 . 2]" 1
370 1 13 ASP HB2 1 28 ALA HA 2.000 . 6.000 5.927 5.529 6.040 0.040 6 0 "[ . 1 . 2]" 1
371 1 13 ASP HA 1 21 CYS HB3 2.000 . 2.500 2.086 1.817 2.527 0.027 11 0 "[ . 1 . 2]" 1
372 1 13 ASP HA 1 21 CYS HB2 2.000 . 3.500 2.672 2.055 3.371 . 0 0 "[ . 1 . 2]" 1
373 1 13 ASP H 1 21 CYS HB3 2.000 . 5.000 4.422 4.050 4.743 . 0 0 "[ . 1 . 2]" 1
374 1 13 ASP H 1 21 CYS HB2 2.000 . 6.000 5.091 4.641 5.490 . 0 0 "[ . 1 . 2]" 1
375 1 14 ASN H 1 21 CYS H 2.000 . 6.000 5.592 5.324 5.980 . 0 0 "[ . 1 . 2]" 1
376 1 16 CYS HB3 1 32 CYS HB3 2.000 . 5.000 2.311 1.937 2.639 . 0 0 "[ . 1 . 2]" 1
377 1 16 CYS HB2 1 32 CYS HB3 2.000 . 5.000 3.770 3.464 4.060 . 0 0 "[ . 1 . 2]" 1
378 1 16 CYS HA 1 32 CYS HB3 2.000 . 6.000 4.001 3.550 4.333 . 0 0 "[ . 1 . 2]" 1
379 1 16 CYS HA 1 32 CYS HB2 2.000 . 6.000 4.869 4.429 5.158 . 0 0 "[ . 1 . 2]" 1
380 1 18 GLY QA 1 20 LYS H 2.000 . 6.000 3.101 2.968 3.607 . 0 0 "[ . 1 . 2]" 1
381 1 18 GLY H 1 21 CYS HA 2.000 . 6.000 6.188 6.112 6.280 0.280 6 0 "[ . 1 . 2]" 1
382 1 20 LYS HA 1 33 ARG H 2.000 . 6.000 5.451 5.316 5.605 . 0 0 "[ . 1 . 2]" 1
383 1 20 LYS QB 1 33 ARG H 2.000 . 7.000 4.159 3.802 4.813 . 0 0 "[ . 1 . 2]" 1
384 1 20 LYS QG 1 33 ARG H 2.000 . 7.000 5.273 3.077 6.181 . 0 0 "[ . 1 . 2]" 1
385 1 20 LYS H 1 33 ARG H 2.000 . 6.000 4.807 4.404 5.266 . 0 0 "[ . 1 . 2]" 1
386 1 21 CYS HA 1 33 ARG H 2.000 . 3.500 2.311 1.832 2.787 . 0 0 "[ . 1 . 2]" 1
387 1 21 CYS H 1 33 ARG H 2.000 . 6.000 4.674 4.325 5.025 . 0 0 "[ . 1 . 2]" 1
388 1 21 CYS H 1 32 CYS HA 2.000 . 6.000 4.518 4.289 4.653 . 0 0 "[ . 1 . 2]" 1
389 1 21 CYS HA 1 31 ARG H 2.000 . 6.000 4.984 4.628 5.563 . 0 0 "[ . 1 . 2]" 1
390 1 21 CYS HA 1 32 CYS HA 2.000 . 3.500 1.892 1.811 2.061 . 0 0 "[ . 1 . 2]" 1
391 1 22 LYS HA 1 31 ARG H 2.000 . 6.000 4.862 4.449 5.333 . 0 0 "[ . 1 . 2]" 1
392 1 22 LYS QB 1 33 ARG HE 2.000 . 7.000 2.525 1.756 3.584 0.044 3 0 "[ . 1 . 2]" 1
393 1 22 LYS H 1 33 ARG QB 2.000 . 7.000 3.548 2.151 4.674 . 0 0 "[ . 1 . 2]" 1
394 1 22 LYS QB 1 31 ARG H 2.000 . 7.000 3.445 2.609 3.993 . 0 0 "[ . 1 . 2]" 1
395 1 22 LYS H 1 33 ARG HE 2.000 . 5.000 3.578 2.818 4.267 . 0 0 "[ . 1 . 2]" 1
396 1 22 LYS H 1 31 ARG H 2.000 . 3.500 3.181 2.506 3.541 0.041 14 0 "[ . 1 . 2]" 1
397 1 22 LYS H 1 32 CYS HA 2.000 . 3.500 3.250 2.890 3.566 0.066 16 0 "[ . 1 . 2]" 1
398 1 22 LYS HA 1 30 LYS QG 2.000 . 7.000 5.809 5.546 6.099 . 0 0 "[ . 1 . 2]" 1
399 1 23 ARG HA 1 30 LYS H 2.000 . 5.000 2.650 1.865 3.614 . 0 0 "[ . 1 . 2]" 1
400 1 23 ARG QD 1 28 ALA MB 2.000 . 8.500 3.273 1.743 5.306 0.057 11 0 "[ . 1 . 2]" 1
401 1 23 ARG HE 1 27 ASN QD 2.000 . 7.000 5.662 4.496 6.191 . 0 0 "[ . 1 . 2]" 1
402 1 23 ARG HE 1 30 LYS QG 2.000 . 7.000 5.258 3.854 6.237 . 0 0 "[ . 1 . 2]" 1
403 1 23 ARG HE 1 30 LYS QD 2.000 . 7.000 5.397 4.034 6.344 . 0 0 "[ . 1 . 2]" 1
404 1 23 ARG HA 1 33 ARG HE 2.000 . 6.000 5.615 5.091 6.000 . 1 0 "[ . 1 . 2]" 1
405 1 23 ARG H 1 31 ARG H 2.000 . 6.000 4.897 4.539 5.246 . 0 0 "[ . 1 . 2]" 1
406 1 23 ARG QD 1 30 LYS H 2.000 . 7.000 5.364 4.278 6.247 . 0 0 "[ . 1 . 2]" 1
407 1 23 ARG H 1 30 LYS HA 2.000 . 6.000 6.176 6.071 6.295 0.295 20 0 "[ . 1 . 2]" 1
408 1 23 ARG HA 1 31 ARG H 2.000 . 5.000 3.736 3.363 3.935 . 0 0 "[ . 1 . 2]" 1
409 1 23 ARG H 1 30 LYS QG 2.000 . 6.000 4.362 3.816 4.731 . 0 0 "[ . 1 . 2]" 1
410 1 23 ARG HA 1 30 LYS HA 2.000 . 3.500 3.632 3.423 3.865 0.365 11 0 "[ . 1 . 2]" 1
411 1 23 ARG HA 1 30 LYS QG 2.000 . 6.000 1.916 1.707 2.208 0.093 9 0 "[ . 1 . 2]" 1
412 1 24 ARG H 1 30 LYS HA 2.000 . 5.000 4.993 4.701 5.157 0.157 1 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 9
_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 3 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 32 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 3 CYS SG 1 17 CYS SG 2.020 . 2.040 2.020 2.017 2.022 . 0 0 "[ . 1 . 2]" 2
2 1 3 CYS CB 1 17 CYS SG 2.990 2.490 3.490 3.031 3.022 3.042 . 0 0 "[ . 1 . 2]" 2
3 1 3 CYS SG 1 17 CYS CB 2.990 2.490 3.490 3.033 3.023 3.047 . 0 0 "[ . 1 . 2]" 2
4 1 10 CYS SG 1 21 CYS SG 2.020 . 2.040 2.021 2.018 2.023 . 0 0 "[ . 1 . 2]" 2
5 1 10 CYS CB 1 21 CYS SG 2.990 2.490 3.490 3.034 3.021 3.052 . 0 0 "[ . 1 . 2]" 2
6 1 10 CYS SG 1 21 CYS CB 2.990 2.490 3.490 3.034 3.013 3.050 . 0 0 "[ . 1 . 2]" 2
7 1 16 CYS SG 1 32 CYS SG 2.020 . 2.040 2.019 2.015 2.022 . 0 0 "[ . 1 . 2]" 2
8 1 16 CYS CB 1 32 CYS SG 2.990 2.490 3.490 3.023 3.008 3.034 . 0 0 "[ . 1 . 2]" 2
9 1 16 CYS SG 1 32 CYS CB 2.990 2.490 3.490 3.016 3.001 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 10
_Distance_constraint_stats_list.Viol_count 83
_Distance_constraint_stats_list.Viol_total 91.229
_Distance_constraint_stats_list.Viol_max 0.156
_Distance_constraint_stats_list.Viol_rms 0.0355
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0228
_Distance_constraint_stats_list.Viol_average_violations_only 0.0550
_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 8 LYS 0.250 0.070 6 0 "[ . 1 . 2]"
1 10 CYS 0.737 0.108 3 0 "[ . 1 . 2]"
1 20 LYS 1.509 0.115 13 0 "[ . 1 . 2]"
1 22 LYS 2.066 0.156 3 0 "[ . 1 . 2]"
1 30 LYS 0.737 0.108 3 0 "[ . 1 . 2]"
1 31 ARG 2.066 0.156 3 0 "[ . 1 . 2]"
1 32 CYS 0.250 0.070 6 0 "[ . 1 . 2]"
1 33 ARG 1.509 0.115 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 8 LYS O 1 32 CYS H 2.000 . 2.300 1.865 1.730 2.296 0.070 6 0 "[ . 1 . 2]" 3
2 1 8 LYS O 1 32 CYS N 2.700 2.300 3.300 2.819 2.637 3.254 . 0 0 "[ . 1 . 2]" 3
3 1 10 CYS H 1 30 LYS O 2.000 . 2.300 2.266 1.773 2.408 0.108 3 0 "[ . 1 . 2]" 3
4 1 10 CYS N 1 30 LYS O 2.700 2.300 3.300 3.130 2.685 3.321 0.021 3 0 "[ . 1 . 2]" 3
5 1 20 LYS O 1 33 ARG H 2.000 . 2.300 2.365 2.310 2.415 0.115 13 0 "[ . 1 . 2]" 3
6 1 20 LYS O 1 33 ARG N 2.700 2.300 3.300 3.234 3.075 3.383 0.083 13 0 "[ . 1 . 2]" 3
7 1 22 LYS H 1 31 ARG O 2.000 . 2.300 1.951 1.735 2.316 0.065 10 0 "[ . 1 . 2]" 3
8 1 22 LYS N 1 31 ARG O 2.700 2.300 3.300 2.805 2.502 3.171 . 0 0 "[ . 1 . 2]" 3
9 1 22 LYS O 1 31 ARG H 2.000 . 2.300 2.295 1.758 2.456 0.156 3 0 "[ . 1 . 2]" 3
10 1 22 LYS O 1 31 ARG N 2.700 2.300 3.300 3.176 2.704 3.400 0.100 10 0 "[ . 1 . 2]" 3
stop_
save_
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