NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
469508 |
1agt   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1agt
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 383
_Distance_constraint_stats_list.Viol_count 718
_Distance_constraint_stats_list.Viol_total 1668.779
_Distance_constraint_stats_list.Viol_max 1.280
_Distance_constraint_stats_list.Viol_rms 0.0780
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0151
_Distance_constraint_stats_list.Viol_average_violations_only 0.1367
_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 0.617 0.564 1 1 "[+ . 1 . ]"
1 2 VAL 8.155 0.989 1 8 "[+* *.* *1 *- .* ]"
1 3 PRO 7.364 0.989 1 8 "[+* *.* *1 *- .* ]"
1 4 ILE 5.452 0.385 12 0 "[ . 1 . ]"
1 5 ASN 0.643 0.080 17 0 "[ . 1 . ]"
1 6 VAL 4.082 0.181 12 0 "[ . 1 . ]"
1 7 SER 4.992 0.181 12 0 "[ . 1 . ]"
1 8 CYS 4.064 0.126 1 0 "[ . 1 . ]"
1 9 THR 6.023 0.328 10 0 "[ . 1 . ]"
1 10 GLY 6.813 0.612 6 3 "[ .+ * - . ]"
1 11 SER 4.274 0.326 13 0 "[ . 1 . ]"
1 12 PRO 2.136 0.326 13 0 "[ . 1 . ]"
1 13 GLN 1.381 0.169 13 0 "[ . 1 . ]"
1 14 CYS 0.528 0.243 9 0 "[ . 1 . ]"
1 15 ILE 10.993 0.407 9 0 "[ . 1 . ]"
1 16 LYS 2.926 0.254 4 0 "[ . 1 . ]"
1 17 PRO 16.894 1.280 16 15 "[*-********* * *+*]"
1 18 CYS 0.463 0.072 17 0 "[ . 1 . ]"
1 19 LYS 18.822 1.280 16 15 "[*-********* * *+*]"
1 20 ASP 1.835 0.142 17 0 "[ . 1 . ]"
1 21 ALA 8.163 0.868 17 2 "[ . -1 . +]"
1 22 GLY 0.772 0.076 15 0 "[ . 1 . ]"
1 23 MET 11.284 0.868 17 3 "[ -. *1 . +]"
1 24 ARG 8.516 0.807 13 5 "[-* . *1 + .* ]"
1 25 PHE 2.147 0.114 16 0 "[ . 1 . ]"
1 26 GLY 2.198 0.114 16 0 "[ . 1 . ]"
1 27 LYS 1.922 0.323 7 0 "[ . 1 . ]"
1 28 CYS 6.139 0.612 6 3 "[ .+ * - . ]"
1 29 MET 0.000 0.000 . 0 "[ . 1 . ]"
1 30 ASN 1.158 0.095 16 0 "[ . 1 . ]"
1 31 ARG 1.158 0.095 16 0 "[ . 1 . ]"
1 32 LYS 1.203 0.104 11 0 "[ . 1 . ]"
1 33 CYS 1.531 0.126 1 0 "[ . 1 . ]"
1 34 HIS 1.353 0.564 1 1 "[+ . 1 . ]"
1 35 CYS 1.602 0.115 9 0 "[ . 1 . ]"
1 36 THR 5.621 0.807 13 5 "[-* . *1 + .* ]"
1 37 PRO 8.118 0.362 17 0 "[ . 1 . ]"
1 38 LYS 7.641 0.510 4 1 "[ +. 1 . ]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 GLY QA 1 2 VAL H 4.014 . 4.014 2.215 2.137 2.318 . 0 0 "[ . 1 . ]" 1
2 1 1 GLY QA 1 34 HIS QB 4.014 . 4.014 2.865 2.235 4.578 0.564 1 1 "[+ . 1 . ]" 1
3 1 2 VAL HB 1 3 PRO HD2 4.246 . 4.246 4.211 2.647 5.235 0.989 1 8 "[+* *.* *1 *- .* ]" 1
4 1 2 VAL HA 1 2 VAL MG1 3.589 . 3.589 2.434 2.279 2.568 . 0 0 "[ . 1 . ]" 1
5 1 2 VAL MG1 1 3 PRO HD2 3.796 . 3.796 3.354 2.628 4.041 0.245 7 0 "[ . 1 . ]" 1
6 1 2 VAL MG1 1 23 MET ME 4.491 . 4.491 3.069 2.225 4.224 . 0 0 "[ . 1 . ]" 1
7 1 2 VAL H 1 2 VAL MG2 3.589 . 3.589 2.657 2.190 3.203 . 0 0 "[ . 1 . ]" 1
8 1 2 VAL HA 1 2 VAL MG2 3.589 . 3.589 2.819 2.413 3.348 . 0 0 "[ . 1 . ]" 1
9 1 2 VAL MG2 1 3 PRO HD2 6.000 . 6.000 4.296 3.885 4.985 . 0 0 "[ . 1 . ]" 1
10 1 2 VAL MG2 1 37 PRO QD 3.796 . 3.796 2.318 2.170 2.841 . 0 0 "[ . 1 . ]" 1
11 1 2 VAL MG2 1 37 PRO HB2 4.491 . 4.491 4.213 3.578 4.630 0.139 17 0 "[ . 1 . ]" 1
12 1 2 VAL MG2 1 37 PRO HB3 4.491 . 4.491 3.402 2.368 4.409 . 0 0 "[ . 1 . ]" 1
13 1 2 VAL MG2 1 37 PRO HG2 4.246 . 4.246 3.352 2.280 4.205 . 0 0 "[ . 1 . ]" 1
14 1 2 VAL MG2 1 37 PRO HG3 4.246 . 4.246 2.453 2.101 2.949 . 0 0 "[ . 1 . ]" 1
15 1 2 VAL H 1 2 VAL HB 4.014 . 4.014 3.220 2.519 4.046 0.032 17 0 "[ . 1 . ]" 1
16 1 2 VAL H 1 37 PRO QD 4.750 . 4.750 3.342 2.129 5.112 0.362 17 0 "[ . 1 . ]" 1
17 1 2 VAL HA 1 3 PRO HD2 3.796 . 3.796 2.378 2.235 2.758 . 0 0 "[ . 1 . ]" 1
18 1 2 VAL HA 1 3 PRO HD3 4.246 . 4.246 2.447 2.100 2.795 . 0 0 "[ . 1 . ]" 1
19 1 3 PRO QB 1 4 ILE H 4.014 . 4.014 3.461 3.078 3.710 . 0 0 "[ . 1 . ]" 1
20 1 3 PRO QB 1 34 HIS HA 4.491 . 4.491 4.179 3.657 4.790 0.299 2 0 "[ . 1 . ]" 1
21 1 3 PRO QB 1 34 HIS HE1 4.014 . 4.014 2.838 2.621 3.418 . 0 0 "[ . 1 . ]" 1
22 1 3 PRO HA 1 34 HIS HA 4.246 . 4.246 2.564 2.298 2.930 . 0 0 "[ . 1 . ]" 1
23 1 3 PRO HA 1 34 HIS HE1 4.491 . 4.491 4.261 3.654 4.551 0.060 15 0 "[ . 1 . ]" 1
24 1 3 PRO HA 1 35 CYS H 4.246 . 4.246 3.791 3.348 4.264 0.018 12 0 "[ . 1 . ]" 1
25 1 4 ILE H 1 4 ILE HG13 4.014 . 4.014 3.147 3.025 3.278 . 0 0 "[ . 1 . ]" 1
26 1 4 ILE H 1 4 ILE HG12 3.589 . 3.589 2.629 2.432 3.026 . 0 0 "[ . 1 . ]" 1
27 1 4 ILE MD 1 4 ILE MG 3.033 . 3.033 2.213 2.197 2.235 . 0 0 "[ . 1 . ]" 1
28 1 4 ILE H 1 4 ILE MG 4.014 . 4.014 3.078 2.949 3.337 . 0 0 "[ . 1 . ]" 1
29 1 4 ILE HA 1 4 ILE MG 3.208 . 3.208 2.358 2.339 2.390 . 0 0 "[ . 1 . ]" 1
30 1 4 ILE MG 1 5 ASN H 4.014 . 4.014 3.821 3.672 3.896 . 0 0 "[ . 1 . ]" 1
31 1 4 ILE MG 1 21 ALA MB 3.393 . 3.393 3.430 2.954 3.674 0.281 9 0 "[ . 1 . ]" 1
32 1 4 ILE MG 1 23 MET ME 3.208 . 3.208 2.924 2.379 3.593 0.385 12 0 "[ . 1 . ]" 1
33 1 4 ILE MG 1 35 CYS H 4.750 . 4.750 3.727 3.255 4.429 . 0 0 "[ . 1 . ]" 1
34 1 4 ILE H 1 4 ILE MD 4.491 . 4.491 4.233 4.092 4.490 . 0 0 "[ . 1 . ]" 1
35 1 4 ILE HB 1 4 ILE MD 3.393 . 3.393 2.418 2.361 2.449 . 0 0 "[ . 1 . ]" 1
36 1 4 ILE MD 1 5 ASN H 6.000 . 6.000 4.571 4.155 4.732 . 0 0 "[ . 1 . ]" 1
37 1 4 ILE MD 1 6 VAL MG2 3.208 . 3.208 2.242 2.142 2.313 . 0 0 "[ . 1 . ]" 1
38 1 4 ILE MD 1 6 VAL MG1 3.589 . 3.589 3.646 3.490 3.675 0.086 9 0 "[ . 1 . ]" 1
39 1 4 ILE MD 1 6 VAL HB 4.014 . 4.014 3.342 3.145 3.464 . 0 0 "[ . 1 . ]" 1
40 1 4 ILE MD 1 17 PRO HA 4.491 . 4.491 4.198 3.975 4.652 0.161 11 0 "[ . 1 . ]" 1
41 1 4 ILE MD 1 17 PRO HB2 3.589 . 3.589 2.465 2.122 2.949 . 0 0 "[ . 1 . ]" 1
42 1 4 ILE MD 1 17 PRO HB3 3.796 . 3.796 2.910 2.638 3.508 . 0 0 "[ . 1 . ]" 1
43 1 4 ILE MD 1 17 PRO HG3 6.000 . 6.000 4.684 3.543 5.373 . 0 0 "[ . 1 . ]" 1
44 1 4 ILE MD 1 18 CYS H 4.246 . 4.246 3.434 3.066 3.805 . 0 0 "[ . 1 . ]" 1
45 1 4 ILE MD 1 18 CYS HA 3.796 . 3.796 2.859 2.585 3.140 . 0 0 "[ . 1 . ]" 1
46 1 4 ILE MD 1 21 ALA MB 3.589 . 3.589 3.372 3.018 3.718 0.129 9 0 "[ . 1 . ]" 1
47 1 4 ILE MD 1 21 ALA H 6.000 . 6.000 4.929 4.666 5.293 . 0 0 "[ . 1 . ]" 1
48 1 4 ILE MD 1 23 MET ME 6.000 . 6.000 4.423 3.629 5.057 . 0 0 "[ . 1 . ]" 1
49 1 4 ILE MD 1 33 CYS HB2 4.014 . 4.014 3.355 3.090 3.807 . 0 0 "[ . 1 . ]" 1
50 1 4 ILE MD 1 33 CYS HB3 4.014 . 4.014 3.017 2.725 3.597 . 0 0 "[ . 1 . ]" 1
51 1 4 ILE HG13 1 6 VAL HB 4.014 . 4.014 2.923 2.630 3.013 . 0 0 "[ . 1 . ]" 1
52 1 4 ILE HG12 1 6 VAL HB 4.491 . 4.491 4.449 4.107 4.521 0.030 5 0 "[ . 1 . ]" 1
53 1 4 ILE H 1 5 ASN H 4.491 . 4.491 4.518 4.406 4.571 0.080 17 0 "[ . 1 . ]" 1
54 1 4 ILE H 1 34 HIS HA 4.246 . 4.246 3.258 2.969 4.064 . 0 0 "[ . 1 . ]" 1
55 1 4 ILE HA 1 5 ASN H 3.208 . 3.208 2.196 2.163 2.308 . 0 0 "[ . 1 . ]" 1
56 1 4 ILE HB 1 5 ASN H 3.393 . 3.393 2.804 2.435 2.953 . 0 0 "[ . 1 . ]" 1
57 1 4 ILE HG13 1 5 ASN H 4.491 . 4.491 4.102 3.860 4.189 . 0 0 "[ . 1 . ]" 1
58 1 4 ILE HG13 1 6 VAL H 4.246 . 4.246 3.834 3.671 3.929 . 0 0 "[ . 1 . ]" 1
59 1 4 ILE HG13 1 33 CYS HB2 4.014 . 4.014 2.207 2.144 2.463 . 0 0 "[ . 1 . ]" 1
60 1 4 ILE HG13 1 33 CYS HB3 4.491 . 4.491 2.893 2.602 3.233 . 0 0 "[ . 1 . ]" 1
61 1 4 ILE HG12 1 33 CYS HB2 4.246 . 4.246 3.045 2.800 3.207 . 0 0 "[ . 1 . ]" 1
62 1 4 ILE HG12 1 33 CYS HB3 4.750 . 4.750 2.814 2.610 3.084 . 0 0 "[ . 1 . ]" 1
63 1 5 ASN H 1 5 ASN HB3 3.589 . 3.589 2.861 2.814 2.899 . 0 0 "[ . 1 . ]" 1
64 1 5 ASN H 1 5 ASN HB2 3.796 . 3.796 3.779 3.762 3.794 . 0 0 "[ . 1 . ]" 1
65 1 5 ASN H 1 6 VAL MG2 4.246 . 4.246 3.810 3.750 3.876 . 0 0 "[ . 1 . ]" 1
66 1 5 ASN H 1 6 VAL H 4.491 . 4.491 4.107 4.009 4.148 . 0 0 "[ . 1 . ]" 1
67 1 6 VAL H 1 6 VAL MG2 3.796 . 3.796 3.285 3.252 3.386 . 0 0 "[ . 1 . ]" 1
68 1 6 VAL HA 1 6 VAL MG2 3.208 . 3.208 2.474 2.422 2.488 . 0 0 "[ . 1 . ]" 1
69 1 6 VAL MG2 1 7 SER H 4.014 . 4.014 4.172 4.124 4.195 0.181 12 0 "[ . 1 . ]" 1
70 1 6 VAL MG2 1 17 PRO HB2 4.246 . 4.246 2.948 2.545 3.272 . 0 0 "[ . 1 . ]" 1
71 1 6 VAL MG2 1 17 PRO HB3 3.796 . 3.796 2.418 2.282 2.932 . 0 0 "[ . 1 . ]" 1
72 1 6 VAL MG2 1 17 PRO HG2 4.491 . 4.491 3.419 2.891 4.053 . 0 0 "[ . 1 . ]" 1
73 1 6 VAL MG2 1 17 PRO HG3 4.750 . 4.750 3.719 2.733 4.259 . 0 0 "[ . 1 . ]" 1
74 1 6 VAL MG2 1 33 CYS HB2 4.750 . 4.750 3.616 3.403 4.362 . 0 0 "[ . 1 . ]" 1
75 1 6 VAL H 1 6 VAL MG1 4.491 . 4.491 4.067 4.025 4.079 . 0 0 "[ . 1 . ]" 1
76 1 6 VAL HA 1 6 VAL MG1 3.393 . 3.393 2.571 2.548 2.648 . 0 0 "[ . 1 . ]" 1
77 1 6 VAL MG1 1 7 SER H 3.393 . 3.393 3.110 3.034 3.238 . 0 0 "[ . 1 . ]" 1
78 1 6 VAL MG1 1 17 PRO HB2 4.246 . 4.246 3.250 2.752 3.893 . 0 0 "[ . 1 . ]" 1
79 1 6 VAL MG1 1 17 PRO HB3 4.014 . 4.014 3.285 2.581 3.951 . 0 0 "[ . 1 . ]" 1
80 1 6 VAL MG1 1 17 PRO HG2 4.014 . 4.014 2.358 2.204 3.305 . 0 0 "[ . 1 . ]" 1
81 1 6 VAL MG1 1 17 PRO HG3 4.014 . 4.014 3.277 2.204 3.973 . 0 0 "[ . 1 . ]" 1
82 1 6 VAL MG1 1 33 CYS H 4.750 . 4.750 4.340 4.079 4.537 . 0 0 "[ . 1 . ]" 1
83 1 6 VAL MG1 1 33 CYS HB2 4.246 . 4.246 3.886 3.743 4.369 0.123 15 0 "[ . 1 . ]" 1
84 1 6 VAL H 1 6 VAL HB 4.014 . 4.014 2.932 2.893 2.961 . 0 0 "[ . 1 . ]" 1
85 1 6 VAL H 1 7 SER H 4.491 . 4.491 4.053 4.001 4.101 . 0 0 "[ . 1 . ]" 1
86 1 6 VAL HA 1 7 SER H 3.033 . 3.033 2.117 2.112 2.123 . 0 0 "[ . 1 . ]" 1
87 1 6 VAL HA 1 7 SER HA 4.491 . 4.491 4.483 4.451 4.513 0.022 15 0 "[ . 1 . ]" 1
88 1 6 VAL HB 1 33 CYS H 4.491 . 4.491 3.558 3.187 3.942 . 0 0 "[ . 1 . ]" 1
89 1 6 VAL HB 1 33 CYS HB2 4.014 . 4.014 2.417 2.272 3.175 . 0 0 "[ . 1 . ]" 1
90 1 6 VAL HB 1 33 CYS HB3 4.491 . 4.491 3.552 3.374 4.008 . 0 0 "[ . 1 . ]" 1
91 1 7 SER H 1 7 SER HB3 3.393 . 3.393 2.805 2.734 2.889 . 0 0 "[ . 1 . ]" 1
92 1 7 SER H 1 7 SER HB2 3.796 . 3.796 3.756 3.735 3.778 . 0 0 "[ . 1 . ]" 1
93 1 7 SER HA 1 8 CYS H 3.033 . 3.033 2.105 2.095 2.126 . 0 0 "[ . 1 . ]" 1
94 1 7 SER HA 1 32 LYS HA 3.393 . 3.393 3.463 3.424 3.497 0.104 11 0 "[ . 1 . ]" 1
95 1 7 SER HB3 1 8 CYS H 4.208 . 4.208 4.270 4.247 4.299 0.091 12 0 "[ . 1 . ]" 1
96 1 7 SER HB2 1 8 CYS H 3.796 . 3.796 3.496 3.427 3.596 . 0 0 "[ . 1 . ]" 1
97 1 8 CYS H 1 31 ARG HA 4.246 . 4.246 2.714 2.518 3.032 . 0 0 "[ . 1 . ]" 1
98 1 8 CYS H 1 31 ARG HB3 4.491 . 4.491 3.506 3.031 3.885 . 0 0 "[ . 1 . ]" 1
99 1 8 CYS H 1 32 LYS H 4.246 . 4.246 4.084 3.967 4.254 0.008 10 0 "[ . 1 . ]" 1
100 1 8 CYS H 1 32 LYS HA 4.014 . 4.014 3.578 3.295 3.698 . 0 0 "[ . 1 . ]" 1
101 1 8 CYS H 1 33 CYS H 4.246 . 4.246 4.329 4.269 4.372 0.126 1 0 "[ . 1 . ]" 1
102 1 8 CYS HA 1 9 THR H 3.393 . 3.393 2.147 2.131 2.165 . 0 0 "[ . 1 . ]" 1
103 1 8 CYS HA 1 9 THR HA 4.750 . 4.750 4.569 4.559 4.577 . 0 0 "[ . 1 . ]" 1
104 1 8 CYS HA 1 10 GLY H 4.500 . 4.500 4.272 3.810 4.535 0.035 12 0 "[ . 1 . ]" 1
105 1 8 CYS HA 1 13 GLN HB3 4.750 . 4.750 3.328 3.166 3.560 . 0 0 "[ . 1 . ]" 1
106 1 8 CYS HA 1 13 GLN HB2 4.491 . 4.491 3.124 2.774 3.267 . 0 0 "[ . 1 . ]" 1
107 1 8 CYS HB2 1 9 THR H 4.491 . 4.491 3.706 3.620 3.775 . 0 0 "[ . 1 . ]" 1
108 1 8 CYS HB2 1 10 GLY H 4.246 . 4.246 3.774 3.279 4.338 0.092 1 0 "[ . 1 . ]" 1
109 1 8 CYS HB2 1 28 CYS QB 4.491 . 4.491 3.661 3.594 3.754 . 0 0 "[ . 1 . ]" 1
110 1 8 CYS HB3 1 9 THR H 3.796 . 3.796 2.573 2.508 2.625 . 0 0 "[ . 1 . ]" 1
111 1 8 CYS HB3 1 10 GLY H 3.589 . 3.589 2.827 2.309 3.004 . 0 0 "[ . 1 . ]" 1
112 1 8 CYS HB3 1 11 SER HA 4.750 . 4.750 4.497 4.178 4.762 0.012 17 0 "[ . 1 . ]" 1
113 1 8 CYS HB3 1 13 GLN HB3 4.491 . 4.491 4.537 4.450 4.602 0.111 12 0 "[ . 1 . ]" 1
114 1 8 CYS HB3 1 13 GLN HB2 4.246 . 4.246 3.289 3.191 3.411 . 0 0 "[ . 1 . ]" 1
115 1 8 CYS HB3 1 28 CYS QB 4.491 . 4.491 3.112 3.049 3.191 . 0 0 "[ . 1 . ]" 1
116 1 9 THR H 1 9 THR MG 3.796 . 3.796 2.612 2.422 2.708 . 0 0 "[ . 1 . ]" 1
117 1 9 THR HA 1 9 THR MG 3.033 . 3.033 3.355 3.347 3.361 0.328 10 0 "[ . 1 . ]" 1
118 1 9 THR MG 1 10 GLY H 4.491 . 4.491 3.813 2.297 4.418 . 0 0 "[ . 1 . ]" 1
119 1 9 THR H 1 10 GLY H 3.033 . 3.033 2.720 2.003 3.091 0.058 16 0 "[ . 1 . ]" 1
120 1 9 THR H 1 13 GLN HE21 4.750 . 4.750 3.791 2.816 4.795 0.045 10 0 "[ . 1 . ]" 1
121 1 9 THR H 1 13 GLN QG 4.750 . 4.750 2.054 1.844 3.460 . 0 0 "[ . 1 . ]" 1
122 1 9 THR HB 1 10 GLY H 4.750 . 4.750 4.440 3.947 4.645 . 0 0 "[ . 1 . ]" 1
123 1 10 GLY H 1 11 SER H 4.750 . 4.750 4.309 4.215 4.374 . 0 0 "[ . 1 . ]" 1
124 1 10 GLY H 1 13 GLN QG 4.246 . 4.246 3.677 2.355 4.337 0.091 8 0 "[ . 1 . ]" 1
125 1 10 GLY HA3 1 11 SER H 4.014 . 4.014 2.650 2.306 2.862 . 0 0 "[ . 1 . ]" 1
126 1 10 GLY HA3 1 12 PRO HD2 4.491 . 4.491 3.003 2.843 3.189 . 0 0 "[ . 1 . ]" 1
127 1 10 GLY HA3 1 13 GLN H 6.000 . 6.000 4.395 4.147 5.048 . 0 0 "[ . 1 . ]" 1
128 1 10 GLY HA3 1 28 CYS QB 6.000 . 6.000 5.264 4.943 5.546 . 0 0 "[ . 1 . ]" 1
129 1 10 GLY HA2 1 11 SER H 3.796 . 3.796 2.417 2.240 2.891 . 0 0 "[ . 1 . ]" 1
130 1 10 GLY HA2 1 12 PRO HD2 4.491 . 4.491 4.155 3.844 4.617 0.126 15 0 "[ . 1 . ]" 1
131 1 10 GLY HA2 1 28 CYS QB 4.246 . 4.246 4.537 4.066 4.858 0.612 6 3 "[ .+ * - . ]" 1
132 1 11 SER QB 1 12 PRO HD3 4.246 . 4.246 2.309 2.199 3.642 . 0 0 "[ . 1 . ]" 1
133 1 11 SER QB 1 27 LYS HA 3.796 . 3.796 3.202 2.866 4.119 0.323 7 0 "[ . 1 . ]" 1
134 1 11 SER QB 1 28 CYS H 4.246 . 4.246 2.892 2.542 3.201 . 0 0 "[ . 1 . ]" 1
135 1 11 SER QB 1 28 CYS QB 4.246 . 4.246 3.767 3.309 4.038 . 0 0 "[ . 1 . ]" 1
136 1 11 SER H 1 12 PRO HD2 4.246 . 4.246 2.815 2.663 2.886 . 0 0 "[ . 1 . ]" 1
137 1 11 SER H 1 12 PRO HD3 4.014 . 4.014 2.889 2.743 3.265 . 0 0 "[ . 1 . ]" 1
138 1 11 SER H 1 28 CYS QB 6.000 . 6.000 4.095 4.007 4.206 . 0 0 "[ . 1 . ]" 1
139 1 11 SER HA 1 12 PRO HD2 4.246 . 4.246 4.262 4.047 4.297 0.051 15 0 "[ . 1 . ]" 1
140 1 11 SER HA 1 12 PRO HD3 4.014 . 4.014 4.085 4.029 4.340 0.326 13 0 "[ . 1 . ]" 1
141 1 11 SER HA 1 14 CYS HB2 4.491 . 4.491 4.323 4.057 4.527 0.036 1 0 "[ . 1 . ]" 1
142 1 11 SER HA 1 27 LYS HA 4.000 . 4.000 4.061 4.013 4.100 0.100 8 0 "[ . 1 . ]" 1
143 1 11 SER HA 1 28 CYS H 3.589 . 3.589 2.546 2.418 2.752 . 0 0 "[ . 1 . ]" 1
144 1 11 SER HA 1 28 CYS HA 4.491 . 4.491 4.540 4.498 4.597 0.106 6 0 "[ . 1 . ]" 1
145 1 11 SER HA 1 28 CYS QB 3.393 . 3.393 2.189 2.141 2.276 . 0 0 "[ . 1 . ]" 1
146 1 12 PRO HA 1 13 GLN H 4.491 . 4.491 3.518 3.440 3.589 . 0 0 "[ . 1 . ]" 1
147 1 12 PRO HA 1 14 CYS H 4.491 . 4.491 4.308 4.051 4.491 . 17 0 "[ . 1 . ]" 1
148 1 12 PRO HA 1 15 ILE MD 3.796 . 3.796 3.114 2.237 3.497 . 0 0 "[ . 1 . ]" 1
149 1 12 PRO HA 1 15 ILE H 4.491 . 4.491 3.714 3.478 3.826 . 0 0 "[ . 1 . ]" 1
150 1 12 PRO HA 1 15 ILE HG13 4.014 . 4.014 2.705 2.472 2.890 . 0 0 "[ . 1 . ]" 1
151 1 12 PRO HA 1 15 ILE HG12 4.246 . 4.246 2.782 2.314 4.279 0.033 15 0 "[ . 1 . ]" 1
152 1 12 PRO HB2 1 13 GLN H 4.246 . 4.246 3.118 2.916 3.806 . 0 0 "[ . 1 . ]" 1
153 1 12 PRO HB3 1 13 GLN H 4.246 . 4.246 4.251 4.145 4.415 0.169 13 0 "[ . 1 . ]" 1
154 1 12 PRO HG3 1 13 GLN H 6.000 . 6.000 4.912 4.444 4.967 . 0 0 "[ . 1 . ]" 1
155 1 12 PRO HD2 1 13 GLN H 4.014 . 4.014 3.245 3.037 3.312 . 0 0 "[ . 1 . ]" 1
156 1 12 PRO HD3 1 13 GLN H 4.750 . 4.750 4.354 4.138 4.480 . 0 0 "[ . 1 . ]" 1
157 1 13 GLN H 1 13 GLN QG 4.014 . 4.014 2.531 2.304 3.548 . 0 0 "[ . 1 . ]" 1
158 1 13 GLN HA 1 13 GLN QG 3.589 . 3.589 2.952 2.253 3.087 . 0 0 "[ . 1 . ]" 1
159 1 13 GLN H 1 13 GLN HB3 3.796 . 3.796 3.686 3.611 3.711 . 0 0 "[ . 1 . ]" 1
160 1 13 GLN H 1 13 GLN HB2 3.393 . 3.393 2.542 2.360 2.613 . 0 0 "[ . 1 . ]" 1
161 1 13 GLN H 1 14 CYS H 3.393 . 3.393 2.890 2.831 2.929 . 0 0 "[ . 1 . ]" 1
162 1 13 GLN HA 1 14 CYS H 4.014 . 4.014 3.578 3.524 3.587 . 0 0 "[ . 1 . ]" 1
163 1 13 GLN HA 1 15 ILE H 4.750 . 4.750 4.208 4.115 4.327 . 0 0 "[ . 1 . ]" 1
164 1 13 GLN HB3 1 13 GLN HE21 4.750 . 4.750 3.153 2.759 4.521 . 0 0 "[ . 1 . ]" 1
165 1 13 GLN HB2 1 14 CYS H 4.246 . 4.246 2.806 2.657 3.269 . 0 0 "[ . 1 . ]" 1
166 1 14 CYS H 1 14 CYS HB2 3.589 . 3.589 2.524 2.440 2.581 . 0 0 "[ . 1 . ]" 1
167 1 14 CYS H 1 14 CYS HB3 4.246 . 4.246 3.659 3.630 3.715 . 0 0 "[ . 1 . ]" 1
168 1 14 CYS H 1 15 ILE H 3.208 . 3.208 2.836 2.555 2.911 . 0 0 "[ . 1 . ]" 1
169 1 14 CYS HA 1 17 PRO HB2 4.750 . 4.750 3.229 2.995 4.536 . 0 0 "[ . 1 . ]" 1
170 1 14 CYS HA 1 17 PRO HB3 4.750 . 4.750 4.668 4.461 4.993 0.243 9 0 "[ . 1 . ]" 1
171 1 14 CYS HA 1 17 PRO QD 4.491 . 4.491 2.856 2.719 3.161 . 0 0 "[ . 1 . ]" 1
172 1 14 CYS HB2 1 15 ILE H 4.750 . 4.750 3.349 3.065 3.450 . 0 0 "[ . 1 . ]" 1
173 1 14 CYS HB2 1 26 GLY HA3 4.246 . 4.246 2.924 2.628 3.306 . 0 0 "[ . 1 . ]" 1
174 1 14 CYS HB2 1 26 GLY HA2 4.014 . 4.014 3.600 3.265 3.973 . 0 0 "[ . 1 . ]" 1
175 1 14 CYS HB3 1 33 CYS HB3 3.796 . 3.796 2.791 2.652 2.893 . 0 0 "[ . 1 . ]" 1
176 1 14 CYS HB3 1 15 ILE H 4.750 . 4.750 4.193 4.001 4.275 . 0 0 "[ . 1 . ]" 1
177 1 14 CYS HB3 1 26 GLY HA3 4.014 . 4.014 3.025 2.848 3.149 . 0 0 "[ . 1 . ]" 1
178 1 14 CYS HB3 1 26 GLY HA2 4.491 . 4.491 3.242 3.011 3.463 . 0 0 "[ . 1 . ]" 1
179 1 15 ILE HG12 1 15 ILE MG 3.589 . 3.589 3.102 2.466 3.307 . 0 0 "[ . 1 . ]" 1
180 1 15 ILE H 1 15 ILE MG 3.589 . 3.589 3.901 3.884 3.933 0.344 15 0 "[ . 1 . ]" 1
181 1 15 ILE HA 1 15 ILE MG 3.208 . 3.208 2.561 2.486 2.609 . 0 0 "[ . 1 . ]" 1
182 1 15 ILE MG 1 16 LYS H 3.796 . 3.796 3.311 3.164 3.542 . 0 0 "[ . 1 . ]" 1
183 1 15 ILE MG 1 16 LYS HA 4.246 . 4.246 3.598 3.522 3.750 . 0 0 "[ . 1 . ]" 1
184 1 15 ILE MG 1 19 LYS QD 4.491 . 4.491 3.982 3.266 4.898 0.407 9 0 "[ . 1 . ]" 1
185 1 15 ILE H 1 15 ILE MD 3.796 . 3.796 3.415 3.178 3.669 . 0 0 "[ . 1 . ]" 1
186 1 15 ILE HA 1 15 ILE MD 3.589 . 3.589 2.741 2.335 3.977 0.388 10 0 "[ . 1 . ]" 1
187 1 15 ILE MD 1 26 GLY H 4.491 . 4.491 2.631 1.995 4.328 . 0 0 "[ . 1 . ]" 1
188 1 15 ILE H 1 15 ILE HB 3.208 . 3.208 2.610 2.552 2.713 . 0 0 "[ . 1 . ]" 1
189 1 15 ILE H 1 15 ILE HG13 3.393 . 3.393 3.194 2.115 3.549 0.156 9 0 "[ . 1 . ]" 1
190 1 15 ILE H 1 15 ILE HG12 3.393 . 3.393 2.392 2.011 3.444 0.051 10 0 "[ . 1 . ]" 1
191 1 15 ILE H 1 16 LYS H 3.393 . 3.393 3.112 3.028 3.215 . 0 0 "[ . 1 . ]" 1
192 1 15 ILE H 1 17 PRO QD 4.246 . 4.246 3.643 3.582 3.751 . 0 0 "[ . 1 . ]" 1
193 1 15 ILE HA 1 15 ILE HG13 4.246 . 4.246 3.706 3.036 3.952 . 0 0 "[ . 1 . ]" 1
194 1 15 ILE HA 1 15 ILE HG12 4.014 . 4.014 3.054 2.595 3.294 . 0 0 "[ . 1 . ]" 1
195 1 15 ILE HA 1 16 LYS H 4.491 . 4.491 3.647 3.637 3.667 . 0 0 "[ . 1 . ]" 1
196 1 15 ILE HA 1 18 CYS H 4.491 . 4.491 4.103 3.884 4.251 . 0 0 "[ . 1 . ]" 1
197 1 15 ILE HA 1 18 CYS HB3 4.750 . 4.750 4.734 4.471 4.822 0.072 17 0 "[ . 1 . ]" 1
198 1 15 ILE HA 1 18 CYS HB2 4.246 . 4.246 3.154 2.883 3.265 . 0 0 "[ . 1 . ]" 1
199 1 15 ILE HA 1 19 LYS H 6.000 . 6.000 4.189 3.777 4.313 . 0 0 "[ . 1 . ]" 1
200 1 15 ILE HB 1 16 LYS H 3.208 . 3.208 2.555 2.468 2.728 . 0 0 "[ . 1 . ]" 1
201 1 15 ILE HG13 1 16 LYS H 4.750 . 4.750 4.769 4.423 4.897 0.147 8 0 "[ . 1 . ]" 1
202 1 16 LYS H 1 16 LYS HB2 3.393 . 3.393 2.536 2.293 2.714 . 0 0 "[ . 1 . ]" 1
203 1 16 LYS H 1 16 LYS HB3 3.393 . 3.393 3.012 2.529 3.647 0.254 4 0 "[ . 1 . ]" 1
204 1 16 LYS H 1 17 PRO QD 3.393 . 3.393 2.546 2.464 2.601 . 0 0 "[ . 1 . ]" 1
205 1 16 LYS HB2 1 17 PRO QD . . 4.014 3.005 2.120 3.618 . 0 0 "[ . 1 . ]" 1
206 1 16 LYS HB3 1 17 PRO QD . . 3.589 2.440 2.079 3.129 . 0 0 "[ . 1 . ]" 1
207 1 17 PRO HA 1 17 PRO HG2 4.246 . 4.246 3.927 3.897 3.940 . 0 0 "[ . 1 . ]" 1
208 1 17 PRO HA 1 18 CYS H 4.246 . 4.246 3.598 3.578 3.630 . 0 0 "[ . 1 . ]" 1
209 1 17 PRO HA 1 20 ASP H 4.246 . 4.246 3.986 3.793 4.244 . 0 0 "[ . 1 . ]" 1
210 1 17 PRO HB2 1 18 CYS H 3.589 . 3.589 2.642 2.476 3.280 . 0 0 "[ . 1 . ]" 1
211 1 17 PRO HB3 1 18 CYS H 4.246 . 4.246 3.943 3.819 4.198 . 0 0 "[ . 1 . ]" 1
212 1 17 PRO QD 1 18 CYS H 4.014 . 4.014 3.135 3.045 3.177 . 0 0 "[ . 1 . ]" 1
213 1 17 PRO QD 1 19 LYS QG 6.000 . 6.000 6.927 5.723 7.280 1.280 16 15 "[*-********* * *+*]" 1
214 1 18 CYS H 1 18 CYS HB3 3.796 . 3.796 3.675 3.632 3.695 . 0 0 "[ . 1 . ]" 1
215 1 18 CYS H 1 18 CYS HB2 3.393 . 3.393 2.497 2.413 2.575 . 0 0 "[ . 1 . ]" 1
216 1 18 CYS H 1 19 LYS H 3.393 . 3.393 2.869 2.828 2.911 . 0 0 "[ . 1 . ]" 1
217 1 18 CYS H 1 20 ASP H 6.000 . 6.000 4.464 4.357 4.637 . 0 0 "[ . 1 . ]" 1
218 1 18 CYS HA 1 19 LYS H 4.491 . 4.491 3.619 3.598 3.652 . 0 0 "[ . 1 . ]" 1
219 1 18 CYS HA 1 35 CYS HB3 4.491 . 4.491 3.697 3.162 4.537 0.046 15 0 "[ . 1 . ]" 1
220 1 18 CYS HB3 1 19 LYS H 4.246 . 4.246 3.430 3.278 3.550 . 0 0 "[ . 1 . ]" 1
221 1 18 CYS HB3 1 35 CYS HA 4.491 . 4.491 3.704 3.247 4.494 0.003 15 0 "[ . 1 . ]" 1
222 1 18 CYS HB3 1 35 CYS HB2 4.750 . 4.750 4.298 3.571 4.487 . 0 0 "[ . 1 . ]" 1
223 1 18 CYS HB3 1 35 CYS HB3 4.014 . 4.014 2.769 2.443 2.895 . 0 0 "[ . 1 . ]" 1
224 1 18 CYS HB2 1 19 LYS H 4.014 . 4.014 2.561 2.446 2.728 . 0 0 "[ . 1 . ]" 1
225 1 19 LYS H 1 19 LYS QD 4.750 . 4.750 4.399 3.584 4.795 0.045 9 0 "[ . 1 . ]" 1
226 1 19 LYS H 1 19 LYS HB2 3.393 . 3.393 2.426 2.380 2.495 . 0 0 "[ . 1 . ]" 1
227 1 19 LYS H 1 19 LYS HB3 3.393 . 3.393 2.715 2.485 3.623 0.230 14 0 "[ . 1 . ]" 1
228 1 19 LYS H 1 19 LYS QG . . 4.246 3.865 2.340 4.156 . 0 0 "[ . 1 . ]" 1
229 1 19 LYS H 1 20 ASP H 3.208 . 3.208 2.921 2.855 2.991 . 0 0 "[ . 1 . ]" 1
230 1 19 LYS HA 1 20 ASP H 3.796 . 3.796 3.591 3.578 3.617 . 0 0 "[ . 1 . ]" 1
231 1 19 LYS HA 1 21 ALA H 4.491 . 4.491 4.540 4.514 4.565 0.074 4 0 "[ . 1 . ]" 1
232 1 19 LYS HA 1 22 GLY H 4.246 . 4.246 3.826 3.631 4.117 . 0 0 "[ . 1 . ]" 1
233 1 19 LYS HA 1 23 MET H 3.796 . 3.796 2.820 2.650 3.084 . 0 0 "[ . 1 . ]" 1
234 1 19 LYS HB2 1 20 ASP H 3.796 . 3.796 3.683 2.488 3.860 0.064 8 0 "[ . 1 . ]" 1
235 1 19 LYS HB3 1 20 ASP H 3.589 . 3.589 2.636 2.462 3.407 . 0 0 "[ . 1 . ]" 1
236 1 19 LYS QG 1 20 ASP H . . 4.491 3.772 3.522 4.176 . 0 0 "[ . 1 . ]" 1
237 1 20 ASP H 1 20 ASP QB 2.867 . 2.867 2.405 2.236 2.724 . 0 0 "[ . 1 . ]" 1
238 1 20 ASP QB 1 21 ALA H 3.589 . 3.589 2.941 2.716 3.731 0.142 17 0 "[ . 1 . ]" 1
239 1 20 ASP H 1 21 ALA H 3.393 . 3.393 2.902 2.827 2.970 . 0 0 "[ . 1 . ]" 1
240 1 20 ASP H 1 22 GLY H 6.000 . 6.000 4.579 4.463 4.786 . 0 0 "[ . 1 . ]" 1
241 1 20 ASP HA 1 21 ALA H 4.246 . 4.246 3.588 3.554 3.604 . 0 0 "[ . 1 . ]" 1
242 1 20 ASP HA 1 22 GLY H 4.750 . 4.750 4.795 4.765 4.826 0.076 15 0 "[ . 1 . ]" 1
243 1 21 ALA H 1 21 ALA MB 3.033 . 3.033 2.319 2.309 2.340 . 0 0 "[ . 1 . ]" 1
244 1 21 ALA MB 1 22 GLY H 4.014 . 4.014 2.440 2.388 2.502 . 0 0 "[ . 1 . ]" 1
245 1 21 ALA MB 1 23 MET ME 3.393 . 3.393 3.264 2.805 3.526 0.133 17 0 "[ . 1 . ]" 1
246 1 21 ALA MB 1 23 MET H 4.014 . 4.014 3.979 3.945 4.033 0.019 15 0 "[ . 1 . ]" 1
247 1 21 ALA MB 1 23 MET HG3 4.491 . 4.491 4.184 3.125 5.359 0.868 17 2 "[ . -1 . +]" 1
248 1 21 ALA H 1 22 GLY H 3.393 . 3.393 2.754 2.712 2.828 . 0 0 "[ . 1 . ]" 1
249 1 21 ALA H 1 23 MET H 4.491 . 4.491 4.451 4.338 4.524 0.033 11 0 "[ . 1 . ]" 1
250 1 21 ALA HA 1 22 GLY H 4.246 . 4.246 3.587 3.582 3.597 . 0 0 "[ . 1 . ]" 1
251 1 22 GLY H 1 22 GLY HA2 3.033 . 3.033 2.673 2.628 2.743 . 0 0 "[ . 1 . ]" 1
252 1 22 GLY H 1 23 MET H 3.393 . 3.393 2.163 2.070 2.220 . 0 0 "[ . 1 . ]" 1
253 1 22 GLY HA2 1 23 MET H 4.246 . 4.246 2.678 2.605 2.789 . 0 0 "[ . 1 . ]" 1
254 1 22 GLY HA3 1 23 MET H 4.491 . 4.491 3.578 3.573 3.585 . 0 0 "[ . 1 . ]" 1
255 1 23 MET ME 1 23 MET HG3 3.208 . 3.208 2.508 2.354 2.650 . 0 0 "[ . 1 . ]" 1
256 1 23 MET ME 1 23 MET HG2 3.796 . 3.796 2.517 2.361 2.776 . 0 0 "[ . 1 . ]" 1
257 1 23 MET ME 1 35 CYS HB2 3.589 . 3.589 3.002 2.394 3.467 . 0 0 "[ . 1 . ]" 1
258 1 23 MET ME 1 35 CYS HB3 4.014 . 4.014 3.769 3.282 4.088 0.074 5 0 "[ . 1 . ]" 1
259 1 23 MET ME 1 37 PRO QD 4.246 . 4.246 4.321 4.062 4.477 0.231 15 0 "[ . 1 . ]" 1
260 1 23 MET ME 1 37 PRO HA 4.246 . 4.246 3.893 3.225 4.313 0.067 17 0 "[ . 1 . ]" 1
261 1 23 MET H 1 23 MET HB2 3.796 . 3.796 2.889 2.823 2.981 . 0 0 "[ . 1 . ]" 1
262 1 23 MET H 1 23 MET HG3 4.246 . 4.246 3.964 3.404 4.439 0.193 4 0 "[ . 1 . ]" 1
263 1 23 MET H 1 23 MET HG2 4.750 . 4.750 4.213 3.025 4.804 0.054 17 0 "[ . 1 . ]" 1
264 1 23 MET H 1 24 ARG H 4.491 . 4.491 4.495 4.465 4.522 0.031 11 0 "[ . 1 . ]" 1
265 1 23 MET HA 1 23 MET HG3 4.246 . 4.246 3.090 2.485 3.974 . 0 0 "[ . 1 . ]" 1
266 1 23 MET HA 1 23 MET HG2 4.014 . 4.014 3.251 2.493 3.661 . 0 0 "[ . 1 . ]" 1
267 1 23 MET HA 1 24 ARG H 3.796 . 3.796 2.434 2.361 2.552 . 0 0 "[ . 1 . ]" 1
268 1 23 MET HA 1 37 PRO HA 4.014 . 4.014 2.748 2.235 3.320 . 0 0 "[ . 1 . ]" 1
269 1 23 MET HA 1 38 LYS H 4.750 . 4.750 2.388 2.084 2.789 . 0 0 "[ . 1 . ]" 1
270 1 23 MET HB2 1 24 ARG H 3.796 . 3.796 3.430 3.156 3.557 . 0 0 "[ . 1 . ]" 1
271 1 23 MET HB2 1 35 CYS HB2 4.491 . 4.491 4.032 3.812 4.532 0.041 15 0 "[ . 1 . ]" 1
272 1 23 MET HB2 1 35 CYS HB3 4.014 . 4.014 2.632 2.373 3.185 . 0 0 "[ . 1 . ]" 1
273 1 23 MET HB2 1 37 PRO HA 4.246 . 4.246 4.222 4.009 4.394 0.148 11 0 "[ . 1 . ]" 1
274 1 23 MET HB3 1 24 ARG H 3.208 . 3.208 2.244 2.056 2.460 . 0 0 "[ . 1 . ]" 1
275 1 23 MET HB3 1 35 CYS HB2 4.246 . 4.246 3.945 3.697 4.114 . 0 0 "[ . 1 . ]" 1
276 1 23 MET HB3 1 35 CYS HB3 3.796 . 3.796 2.599 2.387 2.785 . 0 0 "[ . 1 . ]" 1
277 1 23 MET HB3 1 36 THR H 4.750 . 4.750 3.435 3.039 3.806 . 0 0 "[ . 1 . ]" 1
278 1 23 MET HB3 1 37 PRO HA 3.796 . 3.796 2.769 2.591 2.949 . 0 0 "[ . 1 . ]" 1
279 1 23 MET HG2 1 38 LYS H 4.750 . 4.750 4.231 2.546 5.260 0.510 4 1 "[ +. 1 . ]" 1
280 1 24 ARG QB 1 25 PHE HD2 4.246 . 4.646 3.163 2.657 4.289 . 0 0 "[ . 1 . ]" 1
281 1 24 ARG QB 1 25 PHE H 3.393 . 3.393 2.216 2.101 2.352 . 0 0 "[ . 1 . ]" 1
282 1 24 ARG QB 1 36 THR HB 4.491 . 4.491 3.060 2.456 3.689 . 0 0 "[ . 1 . ]" 1
283 1 24 ARG QB 1 38 LYS HA 4.491 . 4.491 3.651 2.279 4.919 0.428 8 0 "[ . 1 . ]" 1
284 1 24 ARG H 1 24 ARG QG . . 4.014 3.191 2.466 4.077 0.063 17 0 "[ . 1 . ]" 1
285 1 24 ARG H 1 25 PHE H 4.014 . 4.014 2.789 2.497 2.936 . 0 0 "[ . 1 . ]" 1
286 1 24 ARG H 1 35 CYS HB3 4.500 . 4.500 4.570 4.449 4.615 0.115 9 0 "[ . 1 . ]" 1
287 1 24 ARG H 1 36 THR H 4.014 . 4.014 4.090 4.008 4.210 0.196 11 0 "[ . 1 . ]" 1
288 1 24 ARG H 1 36 THR HB 4.750 . 4.750 4.080 3.820 4.387 . 0 0 "[ . 1 . ]" 1
289 1 24 ARG H 1 37 PRO HA 4.491 . 4.491 3.199 2.821 3.587 . 0 0 "[ . 1 . ]" 1
290 1 24 ARG H 1 38 LYS H 4.750 . 4.750 3.525 2.968 3.860 . 0 0 "[ . 1 . ]" 1
291 1 24 ARG HA 1 25 PHE H 4.033 . 4.033 3.614 3.593 3.627 . 0 0 "[ . 1 . ]" 1
292 1 24 ARG QG 1 25 PHE HD2 4.750 . 5.150 4.451 3.577 4.894 . 0 0 "[ . 1 . ]" 1
293 1 24 ARG QG 1 36 THR HB 4.491 . 4.491 4.707 4.320 5.298 0.807 13 5 "[-* . *1 + .* ]" 1
294 1 24 ARG QG 1 38 LYS HA 4.491 . 4.491 3.089 2.276 4.380 . 0 0 "[ . 1 . ]" 1
295 1 24 ARG HD2 1 25 PHE HE2 4.750 . 5.150 3.591 3.081 4.352 . 0 0 "[ . 1 . ]" 1
296 1 24 ARG HD3 1 38 LYS HA 4.491 . 4.491 3.415 2.749 4.683 0.192 8 0 "[ . 1 . ]" 1
297 1 24 ARG HE 1 36 THR MG 4.491 . 4.491 2.931 2.376 4.061 . 0 0 "[ . 1 . ]" 1
298 1 24 ARG HE 1 38 LYS HA 4.014 . 4.014 3.255 2.296 4.063 0.049 11 0 "[ . 1 . ]" 1
299 1 25 PHE H 1 25 PHE HD2 3.796 . 4.196 3.198 2.759 3.590 . 0 0 "[ . 1 . ]" 1
300 1 25 PHE HA 1 25 PHE HD1 3.393 . 3.793 2.698 2.439 2.850 . 0 0 "[ . 1 . ]" 1
301 1 25 PHE HB2 1 25 PHE HD2 3.393 . 3.793 2.435 2.373 2.483 . 0 0 "[ . 1 . ]" 1
302 1 25 PHE HB3 1 25 PHE HD2 3.589 . 3.989 3.578 3.388 3.662 . 0 0 "[ . 1 . ]" 1
303 1 25 PHE HD1 1 26 GLY H 4.246 . 4.646 3.796 3.695 3.908 . 0 0 "[ . 1 . ]" 1
304 1 25 PHE HD2 1 36 THR MG 3.393 . 3.793 2.455 2.381 2.641 . 0 0 "[ . 1 . ]" 1
305 1 25 PHE HD2 1 36 THR HB 3.589 . 3.989 2.451 2.317 2.600 . 0 0 "[ . 1 . ]" 1
306 1 25 PHE HE2 1 36 THR MG 4.014 . 4.414 3.644 3.368 3.781 . 0 0 "[ . 1 . ]" 1
307 1 25 PHE H 1 26 GLY H 4.500 . 4.500 4.556 4.509 4.586 0.086 10 0 "[ . 1 . ]" 1
308 1 25 PHE HA 1 26 GLY H 3.393 . 3.393 2.307 2.248 2.362 . 0 0 "[ . 1 . ]" 1
309 1 25 PHE HB2 1 26 GLY H 3.393 . 3.393 3.463 3.403 3.507 0.114 16 0 "[ . 1 . ]" 1
310 1 25 PHE HB2 1 36 THR H 4.491 . 4.491 3.461 2.919 3.757 . 0 0 "[ . 1 . ]" 1
311 1 25 PHE HB2 1 36 THR HB 3.796 . 3.796 2.372 2.202 2.591 . 0 0 "[ . 1 . ]" 1
312 1 25 PHE HB3 1 26 GLY H 3.208 . 3.208 2.343 2.284 2.397 . 0 0 "[ . 1 . ]" 1
313 1 25 PHE HB3 1 36 THR HB 4.491 . 4.491 4.089 3.926 4.287 . 0 0 "[ . 1 . ]" 1
314 1 26 GLY H 1 27 LYS H 4.491 . 4.491 3.797 3.639 3.951 . 0 0 "[ . 1 . ]" 1
315 1 26 GLY HA3 1 27 LYS H 4.014 . 4.014 3.449 3.402 3.489 . 0 0 "[ . 1 . ]" 1
316 1 26 GLY HA3 1 35 CYS HA 4.491 . 4.491 4.246 3.899 4.523 0.032 16 0 "[ . 1 . ]" 1
317 1 26 GLY HA2 1 27 LYS H 4.014 . 4.014 2.230 2.181 2.265 . 0 0 "[ . 1 . ]" 1
318 1 26 GLY HA2 1 35 CYS HA 3.796 . 3.796 2.590 2.329 2.885 . 0 0 "[ . 1 . ]" 1
319 1 27 LYS QB 1 28 CYS H 4.246 . 4.246 3.566 3.096 3.999 . 0 0 "[ . 1 . ]" 1
320 1 27 LYS H 1 34 HIS H 3.796 . 3.796 3.806 3.717 3.851 0.055 1 0 "[ . 1 . ]" 1
321 1 27 LYS H 1 34 HIS QB . . 4.491 4.200 4.037 4.303 . 0 0 "[ . 1 . ]" 1
322 1 27 LYS H 1 35 CYS HA 4.491 . 4.491 3.234 2.723 3.530 . 0 0 "[ . 1 . ]" 1
323 1 27 LYS HA 1 28 CYS H 3.589 . 3.589 2.135 2.100 2.171 . 0 0 "[ . 1 . ]" 1
324 1 28 CYS H 1 28 CYS QB . . 3.589 2.473 2.426 2.528 . 0 0 "[ . 1 . ]" 1
325 1 28 CYS HA 1 29 MET H 3.589 . 3.589 2.078 2.065 2.090 . 0 0 "[ . 1 . ]" 1
326 1 28 CYS HA 1 33 CYS HA 3.589 . 3.589 2.350 2.233 2.472 . 0 0 "[ . 1 . ]" 1
327 1 29 MET H 1 29 MET HB2 4.014 . 4.014 2.525 2.409 2.587 . 0 0 "[ . 1 . ]" 1
328 1 29 MET H 1 29 MET HB3 4.246 . 4.246 3.734 3.664 3.770 . 0 0 "[ . 1 . ]" 1
329 1 29 MET H 1 32 LYS H 4.000 . 4.000 3.744 3.502 3.888 . 0 0 "[ . 1 . ]" 1
330 1 29 MET H 1 33 CYS HA 4.750 . 4.750 3.501 3.327 3.681 . 0 0 "[ . 1 . ]" 1
331 1 29 MET H 1 34 HIS HD2 4.246 . 4.246 2.590 2.261 2.933 . 0 0 "[ . 1 . ]" 1
332 1 29 MET HA 1 30 ASN H 3.589 . 3.589 2.844 2.697 2.944 . 0 0 "[ . 1 . ]" 1
333 1 29 MET HB2 1 34 HIS HD2 4.246 . 4.246 2.488 2.386 2.597 . 0 0 "[ . 1 . ]" 1
334 1 29 MET HB3 1 34 HIS HD2 4.491 . 4.491 4.137 4.005 4.283 . 0 0 "[ . 1 . ]" 1
335 1 30 ASN H 1 31 ARG H 4.214 . 4.214 4.282 4.231 4.309 0.095 16 0 "[ . 1 . ]" 1
336 1 30 ASN HA 1 31 ARG H 3.393 . 3.393 2.074 2.059 2.110 . 0 0 "[ . 1 . ]" 1
337 1 30 ASN HB2 1 31 ARG H 4.750 . 4.750 4.471 4.455 4.494 . 0 0 "[ . 1 . ]" 1
338 1 31 ARG H 1 31 ARG QG 3.589 . 3.589 2.949 2.831 3.156 . 0 0 "[ . 1 . ]" 1
339 1 31 ARG HA 1 31 ARG QG 3.796 . 3.796 2.610 2.344 3.144 . 0 0 "[ . 1 . ]" 1
340 1 31 ARG QG 1 32 LYS H 6.000 . 6.000 4.782 4.658 4.961 . 0 0 "[ . 1 . ]" 1
341 1 31 ARG HA 1 31 ARG QD 4.750 . 4.750 3.673 2.213 4.285 . 0 0 "[ . 1 . ]" 1
342 1 31 ARG H 1 31 ARG HA 3.033 . 3.033 2.324 2.316 2.334 . 0 0 "[ . 1 . ]" 1
343 1 31 ARG H 1 31 ARG HB3 4.246 . 4.246 4.190 4.135 4.242 . 0 0 "[ . 1 . ]" 1
344 1 31 ARG H 1 32 LYS H 3.589 . 3.589 2.981 2.939 3.012 . 0 0 "[ . 1 . ]" 1
345 1 31 ARG HA 1 32 LYS H 4.014 . 4.014 3.133 2.908 3.280 . 0 0 "[ . 1 . ]" 1
346 1 31 ARG HA 1 32 LYS HA 4.750 . 4.750 4.566 4.494 4.610 . 0 0 "[ . 1 . ]" 1
347 1 32 LYS H 1 32 LYS HB2 3.796 . 3.796 2.878 2.733 2.999 . 0 0 "[ . 1 . ]" 1
348 1 32 LYS H 1 32 LYS HB3 4.246 . 4.246 3.957 3.882 4.023 . 0 0 "[ . 1 . ]" 1
349 1 32 LYS HA 1 33 CYS H 3.033 . 3.033 2.094 2.049 2.145 . 0 0 "[ . 1 . ]" 1
350 1 32 LYS HB2 1 33 CYS H 4.491 . 4.491 4.342 4.237 4.424 . 0 0 "[ . 1 . ]" 1
351 1 32 LYS HB2 1 34 HIS HD2 4.491 . 4.491 3.959 3.565 4.288 . 0 0 "[ . 1 . ]" 1
352 1 32 LYS HB3 1 33 CYS H 4.014 . 4.014 3.426 3.201 3.593 . 0 0 "[ . 1 . ]" 1
353 1 32 LYS HB3 1 34 HIS HD2 4.750 . 4.750 4.168 3.550 4.550 . 0 0 "[ . 1 . ]" 1
354 1 33 CYS H 1 33 CYS HB2 3.589 . 3.589 2.447 2.395 2.528 . 0 0 "[ . 1 . ]" 1
355 1 33 CYS H 1 33 CYS HB3 4.014 . 4.014 3.659 3.647 3.678 . 0 0 "[ . 1 . ]" 1
356 1 33 CYS HA 1 34 HIS H 3.033 . 3.033 2.176 2.154 2.212 . 0 0 "[ . 1 . ]" 1
357 1 33 CYS HA 1 34 HIS QB 6.000 . 6.000 4.484 4.395 4.535 . 0 0 "[ . 1 . ]" 1
358 1 33 CYS HB2 1 34 HIS H 6.000 . 6.000 4.262 4.152 4.354 . 0 0 "[ . 1 . ]" 1
359 1 33 CYS HB3 1 34 HIS H 4.246 . 4.246 3.196 3.030 3.352 . 0 0 "[ . 1 . ]" 1
360 1 34 HIS H 1 34 HIS QB . . 3.796 2.720 2.631 2.824 . 0 0 "[ . 1 . ]" 1
361 1 34 HIS H 1 34 HIS HD2 4.246 . 4.246 3.522 3.368 3.770 . 0 0 "[ . 1 . ]" 1
362 1 34 HIS HA 1 34 HIS HD2 4.491 . 4.491 3.915 3.488 4.237 . 0 0 "[ . 1 . ]" 1
363 1 34 HIS HA 1 35 CYS H 3.208 . 3.208 2.099 2.081 2.127 . 0 0 "[ . 1 . ]" 1
364 1 34 HIS QB 1 35 CYS H 4.246 . 4.246 3.549 3.429 3.650 . 0 0 "[ . 1 . ]" 1
365 1 35 CYS H 1 35 CYS HB2 4.014 . 4.014 2.552 2.467 2.618 . 0 0 "[ . 1 . ]" 1
366 1 35 CYS H 1 35 CYS HB3 4.246 . 4.246 3.710 3.690 3.730 . 0 0 "[ . 1 . ]" 1
367 1 35 CYS HA 1 36 THR H 3.393 . 3.393 2.240 2.160 2.323 . 0 0 "[ . 1 . ]" 1
368 1 35 CYS HB2 1 36 THR H 4.491 . 4.491 3.964 3.721 4.272 . 0 0 "[ . 1 . ]" 1
369 1 35 CYS HB3 1 36 THR H 3.796 . 3.796 2.872 2.554 3.278 . 0 0 "[ . 1 . ]" 1
370 1 36 THR H 1 36 THR MG 4.246 . 4.246 3.968 3.919 4.020 . 0 0 "[ . 1 . ]" 1
371 1 36 THR HA 1 36 THR MG 3.589 . 3.589 2.472 2.451 2.493 . 0 0 "[ . 1 . ]" 1
372 1 36 THR MG 1 37 PRO QD 3.393 . 3.393 3.013 2.527 3.352 . 0 0 "[ . 1 . ]" 1
373 1 36 THR H 1 36 THR HB 3.393 . 3.393 2.636 2.562 2.737 . 0 0 "[ . 1 . ]" 1
374 1 36 THR H 1 37 PRO QD 4.750 . 4.750 4.144 3.838 4.404 . 0 0 "[ . 1 . ]" 1
375 1 36 THR HA 1 37 PRO QD 2.867 . 2.867 2.140 2.092 2.178 . 0 0 "[ . 1 . ]" 1
376 1 37 PRO HA 1 37 PRO QD 4.246 . 4.246 3.364 3.232 3.435 . 0 0 "[ . 1 . ]" 1
377 1 37 PRO QD 1 38 LYS H 4.750 . 4.750 5.013 4.960 5.039 0.289 8 0 "[ . 1 . ]" 1
378 1 37 PRO HA 1 38 LYS H 3.033 . 3.033 2.178 2.132 2.239 . 0 0 "[ . 1 . ]" 1
379 1 37 PRO HB2 1 38 LYS H 4.491 . 4.491 3.426 3.012 3.796 . 0 0 "[ . 1 . ]" 1
380 1 37 PRO HB3 1 38 LYS H 4.246 . 4.246 3.364 2.867 3.841 . 0 0 "[ . 1 . ]" 1
381 1 37 PRO HG3 1 38 LYS H 6.000 . 6.000 5.113 4.596 5.630 . 0 0 "[ . 1 . ]" 1
382 1 38 LYS H 1 38 LYS QB 3.589 . 3.589 2.516 2.293 2.971 . 0 0 "[ . 1 . ]" 1
383 1 38 LYS H 1 38 LYS QG 4.246 . 4.246 3.437 2.090 4.165 . 0 0 "[ . 1 . ]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 18
_Distance_constraint_stats_list.Viol_count 122
_Distance_constraint_stats_list.Viol_total 24.077
_Distance_constraint_stats_list.Viol_max 0.030
_Distance_constraint_stats_list.Viol_rms 0.0068
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0046
_Distance_constraint_stats_list.Viol_average_violations_only 0.0116
_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 CYS 0.294 0.015 9 0 "[ . 1 . ]"
1 14 CYS 0.000 0.000 . 0 "[ . 1 . ]"
1 15 ILE 0.009 0.005 3 0 "[ . 1 . ]"
1 17 PRO 0.144 0.014 2 0 "[ . 1 . ]"
1 18 CYS 0.000 0.000 . 0 "[ . 1 . ]"
1 19 LYS 0.009 0.005 3 0 "[ . 1 . ]"
1 21 ALA 0.144 0.014 2 0 "[ . 1 . ]"
1 25 PHE 0.015 0.010 11 0 "[ . 1 . ]"
1 27 LYS 0.489 0.028 17 0 "[ . 1 . ]"
1 29 MET 0.466 0.030 6 0 "[ . 1 . ]"
1 31 ARG 0.294 0.015 9 0 "[ . 1 . ]"
1 32 LYS 0.466 0.030 6 0 "[ . 1 . ]"
1 34 HIS 0.489 0.028 17 0 "[ . 1 . ]"
1 36 THR 0.015 0.010 11 0 "[ . 1 . ]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 27 LYS O 1 34 HIS H . . 2.300 2.320 2.310 2.328 0.028 17 0 "[ . 1 . ]" 2
2 1 27 LYS O 1 34 HIS N . 2.500 3.300 3.137 3.081 3.166 . 0 0 "[ . 1 . ]" 2
3 1 27 LYS H 1 34 HIS O . . 2.300 2.309 2.304 2.316 0.016 14 0 "[ . 1 . ]" 2
4 1 27 LYS N 1 34 HIS O . 2.500 3.300 3.225 3.174 3.271 . 0 0 "[ . 1 . ]" 2
5 1 29 MET O 1 32 LYS H . . 2.300 2.314 2.308 2.321 0.021 12 0 "[ . 1 . ]" 2
6 1 29 MET O 1 32 LYS N . 2.500 3.300 3.312 3.283 3.330 0.030 6 0 "[ . 1 . ]" 2
7 1 29 MET H 1 32 LYS O . . 2.300 2.153 2.002 2.259 . 0 0 "[ . 1 . ]" 2
8 1 29 MET N 1 32 LYS O . 2.500 3.300 3.029 2.932 3.089 . 0 0 "[ . 1 . ]" 2
9 1 25 PHE O 1 36 THR H . . 2.300 2.185 2.035 2.310 0.010 11 0 "[ . 1 . ]" 2
10 1 25 PHE O 1 36 THR N . 2.500 3.300 3.179 3.048 3.275 . 0 0 "[ . 1 . ]" 2
11 1 8 CYS H 1 31 ARG O . . 2.300 2.309 2.302 2.315 0.015 9 0 "[ . 1 . ]" 2
12 1 8 CYS N 1 31 ARG O . 2.500 3.300 3.307 3.283 3.313 0.013 7 0 "[ . 1 . ]" 2
13 1 17 PRO O 1 21 ALA H . . 2.300 2.308 2.305 2.314 0.014 2 0 "[ . 1 . ]" 2
14 1 17 PRO O 1 21 ALA N . 2.500 3.300 3.216 3.174 3.237 . 0 0 "[ . 1 . ]" 2
15 1 15 ILE O 1 19 LYS H . . 2.300 2.223 2.086 2.289 . 0 0 "[ . 1 . ]" 2
16 1 15 ILE O 1 19 LYS N . 2.500 3.300 3.215 3.051 3.305 0.005 3 0 "[ . 1 . ]" 2
17 1 14 CYS O 1 18 CYS H . . 2.300 2.194 2.103 2.259 . 0 0 "[ . 1 . ]" 2
18 1 14 CYS O 1 18 CYS N . 2.500 3.300 3.156 3.079 3.204 . 0 0 "[ . 1 . ]" 2
stop_
save_
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