NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
398838 |
1tr6   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1tr6
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 270
_Distance_constraint_stats_list.Viol_count 340
_Distance_constraint_stats_list.Viol_total 745.041
_Distance_constraint_stats_list.Viol_max 1.313
_Distance_constraint_stats_list.Viol_rms 0.0573
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0069
_Distance_constraint_stats_list.Viol_average_violations_only 0.1096
_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 CYS 0.929 0.116 14 0 "[ . 1 . 2]"
1 2 LYS 0.890 0.129 19 0 "[ . 1 . 2]"
1 3 SER 0.024 0.019 4 0 "[ . 1 . 2]"
1 4 HYP 6.612 1.313 17 5 "[ - . * * *. + 2]"
1 5 GLY 2.598 0.133 2 0 "[ . 1 . 2]"
1 6 SER 1.183 0.129 19 0 "[ . 1 . 2]"
1 7 SER 0.698 0.045 10 0 "[ . 1 . 2]"
1 8 CYS 1.146 0.146 16 0 "[ . 1 . 2]"
1 9 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 LYS 0.371 0.286 4 0 "[ . 1 . 2]"
1 11 THR 0.160 0.060 9 0 "[ . 1 . 2]"
1 12 SER 0.096 0.034 16 0 "[ . 1 . 2]"
1 13 TYR 0.106 0.060 9 0 "[ . 1 . 2]"
1 14 ASN 0.189 0.092 9 0 "[ . 1 . 2]"
1 15 CYS 0.650 0.092 9 0 "[ . 1 . 2]"
1 16 CYS 8.311 1.313 17 5 "[ - . * * *. + 2]"
1 17 ARG 0.332 0.049 10 0 "[ . 1 . 2]"
1 18 SER 1.802 0.133 2 0 "[ . 1 . 2]"
1 19 CYS 0.645 0.286 4 0 "[ . 1 . 2]"
1 20 ASN 16.198 0.817 18 19 [****-****1*******+**]
1 21 HYP 15.443 0.817 18 19 [****-****1*******+**]
1 22 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 23 THR 2.351 0.232 7 0 "[ . 1 . 2]"
1 24 LYS 0.057 0.040 10 0 "[ . 1 . 2]"
1 25 ARG 3.395 0.232 7 0 "[ . 1 . 2]"
1 26 CYS 2.076 0.098 3 0 "[ . 1 . 2]"
1 27 TYR 3.457 0.146 16 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 CYS HB3 1 2 LYS H 0.000 . 5.000 3.404 1.854 3.957 . 0 0 "[ . 1 . 2]" 1
2 1 1 CYS HB2 1 2 LYS H 0.000 . 5.000 2.311 1.904 2.924 . 0 0 "[ . 1 . 2]" 1
3 1 1 CYS HA 1 2 LYS H 0.000 . 3.500 2.488 2.213 3.102 . 0 0 "[ . 1 . 2]" 1
4 1 2 LYS H 1 15 CYS HA 0.000 . 5.000 2.507 1.989 3.335 . 0 0 "[ . 1 . 2]" 1
5 1 2 LYS H 1 16 CYS HA 0.000 . 6.000 5.219 4.558 5.997 . 0 0 "[ . 1 . 2]" 1
6 1 2 LYS H 1 3 SER H 0.000 . 6.000 4.491 3.909 4.640 . 0 0 "[ . 1 . 2]" 1
7 1 2 LYS HA 1 3 SER H 0.000 . 3.500 2.455 2.208 3.183 . 0 0 "[ . 1 . 2]" 1
8 1 2 LYS HB3 1 3 SER H 0.000 . 6.000 2.788 2.061 3.654 . 0 0 "[ . 1 . 2]" 1
9 1 2 LYS HB2 1 3 SER H 0.000 . 6.000 3.595 2.186 4.304 . 0 0 "[ . 1 . 2]" 1
10 1 3 SER H 1 6 SER HB2 0.000 . 6.000 4.225 1.962 6.019 0.019 4 0 "[ . 1 . 2]" 1
11 1 3 SER HA 1 4 HYP HA 0.000 . 5.000 4.468 4.320 4.560 . 0 0 "[ . 1 . 2]" 1
12 1 4 HYP HA 1 4 HYP HB2 0.000 . 3.500 2.283 2.220 2.321 . 0 0 "[ . 1 . 2]" 1
13 1 4 HYP HA 1 26 CYS HB3 0.000 . 3.500 3.037 2.645 3.506 0.006 12 0 "[ . 1 . 2]" 1
14 1 4 HYP HA 1 26 CYS HB2 0.000 . 3.500 2.853 2.497 3.193 . 0 0 "[ . 1 . 2]" 1
15 1 4 HYP HA 1 4 HYP HG 0.000 . 5.000 3.839 3.806 3.885 . 0 0 "[ . 1 . 2]" 1
16 1 4 HYP HB2 1 4 HYP HG 0.000 . 3.500 2.997 2.981 3.009 . 0 0 "[ . 1 . 2]" 1
17 1 3 SER HA 1 4 HYP HG 0.000 . 5.000 4.513 4.190 4.658 . 0 0 "[ . 1 . 2]" 1
18 1 3 SER QB 1 4 HYP HG 0.000 . 5.000 4.030 3.371 4.532 . 0 0 "[ . 1 . 2]" 1
19 1 4 HYP HA 1 5 GLY H 0.000 . 2.700 2.363 2.115 2.731 0.031 1 0 "[ . 1 . 2]" 1
20 1 4 HYP HB2 1 5 GLY H 0.000 . 5.000 4.297 3.460 4.648 . 0 0 "[ . 1 . 2]" 1
21 1 5 GLY H 1 26 CYS HB2 0.000 . 3.500 1.990 1.682 2.437 . 0 0 "[ . 1 . 2]" 1
22 1 4 HYP HD1 1 5 GLY H 0.000 . 6.000 5.934 5.630 6.035 0.035 4 0 "[ . 1 . 2]" 1
23 1 5 GLY H 1 6 SER H 0.000 . 2.700 1.811 1.420 2.709 0.009 10 0 "[ . 1 . 2]" 1
24 1 5 GLY H 1 25 ARG HA 0.000 . 7.000 5.720 5.273 6.063 . 0 0 "[ . 1 . 2]" 1
25 1 5 GLY H 1 25 ARG HB2 0.000 . 7.000 5.971 4.945 6.706 . 0 0 "[ . 1 . 2]" 1
26 1 5 GLY H 1 25 ARG HG2 0.000 . 6.000 6.046 6.017 6.076 0.076 19 0 "[ . 1 . 2]" 1
27 1 5 GLY HA3 1 6 SER H 0.000 . 5.000 3.372 3.176 3.471 . 0 0 "[ . 1 . 2]" 1
28 1 4 HYP HA 1 6 SER H 0.000 . 5.000 3.612 3.216 3.979 . 0 0 "[ . 1 . 2]" 1
29 1 6 SER H 1 26 CYS HB3 0.000 . 5.000 3.893 3.490 4.633 . 0 0 "[ . 1 . 2]" 1
30 1 6 SER H 1 26 CYS HB2 0.000 . 3.500 2.284 1.889 2.979 . 0 0 "[ . 1 . 2]" 1
31 1 5 GLY HA2 1 6 SER H 0.000 . 3.500 3.184 3.016 3.380 . 0 0 "[ . 1 . 2]" 1
32 1 2 LYS HB2 1 6 SER H 0.000 . 6.000 5.357 4.164 6.129 0.129 19 0 "[ . 1 . 2]" 1
33 1 6 SER H 1 25 ARG HA 0.000 . 7.000 4.923 4.510 5.378 . 0 0 "[ . 1 . 2]" 1
34 1 6 SER H 1 25 ARG HG2 0.000 . 7.000 5.700 5.079 6.736 . 0 0 "[ . 1 . 2]" 1
35 1 2 LYS HB3 1 6 SER HB3 0.000 . 6.000 3.524 2.607 5.892 . 0 0 "[ . 1 . 2]" 1
36 1 2 LYS HB3 1 6 SER HB2 0.000 . 6.000 3.163 2.145 5.540 . 0 0 "[ . 1 . 2]" 1
37 1 2 LYS HB2 1 6 SER HB3 0.000 . 6.000 3.961 2.725 4.864 . 0 0 "[ . 1 . 2]" 1
38 1 2 LYS HB2 1 6 SER HB2 0.000 . 6.000 3.701 2.338 5.116 . 0 0 "[ . 1 . 2]" 1
39 1 2 LYS QG 1 6 SER HB3 0.000 . 6.000 3.877 2.286 5.204 . 0 0 "[ . 1 . 2]" 1
40 1 2 LYS QG 1 6 SER HB2 0.000 . 6.000 3.877 1.957 5.305 . 0 0 "[ . 1 . 2]" 1
41 1 6 SER HB3 1 26 CYS HB2 0.000 . 7.000 4.421 3.456 5.504 . 0 0 "[ . 1 . 2]" 1
42 1 6 SER HB2 1 26 CYS HB2 0.000 . 7.000 3.976 3.109 5.031 . 0 0 "[ . 1 . 2]" 1
43 1 6 SER HB2 1 26 CYS HB3 0.000 . 7.000 5.164 4.409 6.464 . 0 0 "[ . 1 . 2]" 1
44 1 6 SER HA 1 7 SER H 0.000 . 6.000 2.201 2.084 2.327 . 0 0 "[ . 1 . 2]" 1
45 1 6 SER HB3 1 7 SER H 0.000 . 5.000 3.464 2.800 4.035 . 0 0 "[ . 1 . 2]" 1
46 1 6 SER HB3 1 7 SER HA 0.000 . 5.000 5.033 5.013 5.045 0.045 10 0 "[ . 1 . 2]" 1
47 1 7 SER HA 1 25 ARG HB3 0.000 . 5.000 3.959 3.265 4.620 . 0 0 "[ . 1 . 2]" 1
48 1 7 SER HA 1 25 ARG HB2 0.000 . 5.000 4.006 2.746 5.042 0.042 4 0 "[ . 1 . 2]" 1
49 1 7 SER HA 1 25 ARG QG 0.000 . 6.000 3.316 1.973 5.093 . 0 0 "[ . 1 . 2]" 1
50 1 8 CYS H 1 25 ARG HA 0.000 . 3.500 2.050 1.721 2.919 . 0 0 "[ . 1 . 2]" 1
51 1 7 SER HA 1 8 CYS H 0.000 . 2.700 2.211 2.087 2.315 . 0 0 "[ . 1 . 2]" 1
52 1 7 SER QB 1 8 CYS H 0.000 . 6.000 3.860 3.617 4.087 . 0 0 "[ . 1 . 2]" 1
53 1 8 CYS HA 1 12 SER QB 0.000 . 6.000 3.471 1.983 5.298 . 0 0 "[ . 1 . 2]" 1
54 1 8 CYS HA 1 9 SER H 0.000 . 5.000 2.248 1.997 2.959 . 0 0 "[ . 1 . 2]" 1
55 1 9 SER HA 1 10 LYS H 0.000 . 6.000 2.879 2.161 3.554 . 0 0 "[ . 1 . 2]" 1
56 1 10 LYS HA 1 19 CYS QB 0.000 . 5.000 3.916 2.314 5.286 0.286 4 0 "[ . 1 . 2]" 1
57 1 10 LYS HA 1 11 THR H 0.000 . 5.000 3.383 2.676 3.586 . 0 0 "[ . 1 . 2]" 1
58 1 10 LYS QB 1 11 THR H 0.000 . 7.000 2.845 1.805 3.879 . 0 0 "[ . 1 . 2]" 1
59 1 11 THR HA 1 12 SER H 0.000 . 3.500 2.751 2.011 3.532 0.032 9 0 "[ . 1 . 2]" 1
60 1 10 LYS HA 1 12 SER H 0.000 . 7.000 4.826 3.431 6.867 . 0 0 "[ . 1 . 2]" 1
61 1 11 THR HG1 1 12 SER H 0.000 . 8.000 3.339 1.895 4.020 . 0 0 "[ . 1 . 2]" 1
62 1 8 CYS QB 1 12 SER HA 0.000 . 6.000 4.663 3.245 5.501 . 0 0 "[ . 1 . 2]" 1
63 1 8 CYS QB 1 12 SER QB 0.000 . 7.000 2.504 1.865 4.428 . 0 0 "[ . 1 . 2]" 1
64 1 12 SER QB 1 19 CYS QB 0.000 . 7.000 3.969 1.983 5.422 . 0 0 "[ . 1 . 2]" 1
65 1 12 SER HA 1 13 TYR H 0.000 . 5.000 2.575 2.060 3.548 . 0 0 "[ . 1 . 2]" 1
66 1 11 THR HA 1 13 TYR H 0.000 . 6.000 4.630 3.156 6.060 0.060 9 0 "[ . 1 . 2]" 1
67 1 12 SER QB 1 13 TYR H 0.000 . 6.000 3.583 2.092 4.069 . 0 0 "[ . 1 . 2]" 1
68 1 11 THR HA 1 13 TYR QD 0.000 . 8.000 4.427 2.969 6.624 . 0 0 "[ . 1 . 2]" 1
69 1 12 SER HA 1 13 TYR QD 0.000 . 8.000 4.049 3.000 5.181 . 0 0 "[ . 1 . 2]" 1
70 1 13 TYR HA 1 13 TYR QE 0.000 . 5.500 4.522 4.372 4.686 . 0 0 "[ . 1 . 2]" 1
71 1 11 THR HA 1 13 TYR QE 0.000 . 7.000 3.745 2.225 6.502 . 0 0 "[ . 1 . 2]" 1
72 1 12 SER HA 1 13 TYR QE 0.000 . 9.000 5.232 4.151 6.381 . 0 0 "[ . 1 . 2]" 1
73 1 12 SER QB 1 13 TYR QE 0.000 . 9.000 5.870 5.141 6.311 . 0 0 "[ . 1 . 2]" 1
74 1 11 THR HG1 1 13 TYR QE 0.000 . 9.000 3.868 2.123 5.946 . 0 0 "[ . 1 . 2]" 1
75 1 12 SER H 1 13 TYR H 0.000 . 5.000 3.256 1.508 4.585 . 0 0 "[ . 1 . 2]" 1
76 1 13 TYR HA 1 14 ASN H 0.000 . 5.000 2.938 2.128 3.546 . 0 0 "[ . 1 . 2]" 1
77 1 13 TYR HB3 1 14 ASN H 0.000 . 5.000 4.256 3.421 4.499 . 0 0 "[ . 1 . 2]" 1
78 1 13 TYR HB2 1 14 ASN H 0.000 . 5.000 3.819 2.323 4.478 . 0 0 "[ . 1 . 2]" 1
79 1 12 SER QB 1 14 ASN H 0.000 . 6.000 3.751 2.477 4.510 . 0 0 "[ . 1 . 2]" 1
80 1 13 TYR H 1 14 ASN H 0.000 . 5.000 2.948 2.002 4.191 . 0 0 "[ . 1 . 2]" 1
81 1 13 TYR QD 1 14 ASN H 0.000 . 8.000 4.533 3.859 4.871 . 0 0 "[ . 1 . 2]" 1
82 1 12 SER H 1 14 ASN H 0.000 . 6.000 5.018 3.351 6.034 0.034 16 0 "[ . 1 . 2]" 1
83 1 15 CYS H 1 15 CYS HB2 0.000 . 3.500 2.516 2.379 2.631 . 0 0 "[ . 1 . 2]" 1
84 1 14 ASN HA 1 15 CYS H 0.000 . 5.000 3.211 1.955 3.559 . 0 0 "[ . 1 . 2]" 1
85 1 2 LYS HB2 1 15 CYS H 0.000 . 7.000 5.045 3.758 7.017 0.017 15 0 "[ . 1 . 2]" 1
86 1 14 ASN HB3 1 15 CYS H 0.000 . 6.000 3.804 1.929 4.699 . 0 0 "[ . 1 . 2]" 1
87 1 14 ASN HB2 1 15 CYS H 0.000 . 6.000 3.540 2.269 4.426 . 0 0 "[ . 1 . 2]" 1
88 1 14 ASN H 1 15 CYS H 0.000 . 3.500 2.644 1.539 3.592 0.092 9 0 "[ . 1 . 2]" 1
89 1 1 CYS HB2 1 15 CYS HA 0.000 . 5.000 2.798 2.113 3.378 . 0 0 "[ . 1 . 2]" 1
90 1 15 CYS HA 1 16 CYS H 0.000 . 2.700 2.228 2.067 2.503 . 0 0 "[ . 1 . 2]" 1
91 1 1 CYS HA 1 16 CYS H 0.000 . 6.000 4.512 4.171 4.957 . 0 0 "[ . 1 . 2]" 1
92 1 16 CYS H 1 16 CYS HB3 0.000 . 3.500 3.558 3.513 3.598 0.098 3 0 "[ . 1 . 2]" 1
93 1 16 CYS H 1 16 CYS HB2 0.000 . 3.500 2.545 2.349 2.702 . 0 0 "[ . 1 . 2]" 1
94 1 1 CYS HB3 1 16 CYS H 0.000 . 3.500 3.366 2.150 3.616 0.116 14 0 "[ . 1 . 2]" 1
95 1 15 CYS HB3 1 16 CYS H 0.000 . 3.500 2.944 2.361 3.528 0.028 3 0 "[ . 1 . 2]" 1
96 1 15 CYS HB2 1 16 CYS H 0.000 . 5.000 3.950 3.381 4.327 . 0 0 "[ . 1 . 2]" 1
97 1 1 CYS HB2 1 16 CYS H 0.000 . 3.500 2.198 1.998 2.500 . 0 0 "[ . 1 . 2]" 1
98 1 2 LYS HB3 1 16 CYS H 0.000 . 6.000 5.484 4.631 6.060 0.060 3 0 "[ . 1 . 2]" 1
99 1 16 CYS H 1 17 ARG HB2 0.000 . 6.000 4.984 4.555 5.655 . 0 0 "[ . 1 . 2]" 1
100 1 2 LYS HB2 1 16 CYS H 0.000 . 6.000 5.025 3.885 6.039 0.039 17 0 "[ . 1 . 2]" 1
101 1 4 HYP HD1 1 16 CYS H 0.000 . 6.000 6.105 5.315 7.313 1.313 17 5 "[ - . * * *. + 2]" 1
102 1 16 CYS H 1 26 CYS HB3 0.000 . 6.000 5.379 4.627 6.006 0.006 20 0 "[ . 1 . 2]" 1
103 1 16 CYS H 1 17 ARG H 0.000 . 3.500 2.682 2.386 3.057 . 0 0 "[ . 1 . 2]" 1
104 1 2 LYS H 1 16 CYS H 0.000 . 3.500 3.320 2.780 3.535 0.035 4 0 "[ . 1 . 2]" 1
105 1 15 CYS H 1 16 CYS H 0.000 . 6.000 4.597 4.515 4.698 . 0 0 "[ . 1 . 2]" 1
106 1 1 CYS HB3 1 16 CYS HA 0.000 . 5.000 3.053 2.549 4.407 . 0 0 "[ . 1 . 2]" 1
107 1 1 CYS HB2 1 16 CYS HA 0.000 . 5.000 3.152 2.569 4.406 . 0 0 "[ . 1 . 2]" 1
108 1 16 CYS HA 1 17 ARG H 0.000 . 5.000 3.449 3.340 3.545 . 0 0 "[ . 1 . 2]" 1
109 1 16 CYS HB3 1 17 ARG H 0.000 . 5.000 3.761 3.553 4.006 . 0 0 "[ . 1 . 2]" 1
110 1 15 CYS HB3 1 17 ARG H 0.000 . 3.500 2.636 2.279 3.133 . 0 0 "[ . 1 . 2]" 1
111 1 16 CYS HB2 1 17 ARG H 0.000 . 3.500 2.747 2.430 3.213 . 0 0 "[ . 1 . 2]" 1
112 1 15 CYS HB2 1 17 ARG H 0.000 . 5.000 3.428 2.707 4.054 . 0 0 "[ . 1 . 2]" 1
113 1 17 ARG H 1 27 TYR HB2 0.000 . 6.000 5.450 4.859 6.015 0.015 17 0 "[ . 1 . 2]" 1
114 1 17 ARG H 1 18 SER H 0.000 . 5.000 3.140 2.701 3.745 . 0 0 "[ . 1 . 2]" 1
115 1 17 ARG HA 1 18 SER H 0.000 . 3.500 3.489 3.291 3.549 0.049 10 0 "[ . 1 . 2]" 1
116 1 18 SER H 1 27 TYR HA 0.000 . 6.000 5.300 4.841 5.625 . 0 0 "[ . 1 . 2]" 1
117 1 18 SER H 1 26 CYS HA 0.000 . 6.000 4.253 3.693 4.827 . 0 0 "[ . 1 . 2]" 1
118 1 5 GLY HA2 1 18 SER H 0.000 . 7.000 7.072 7.038 7.133 0.133 2 0 "[ . 1 . 2]" 1
119 1 15 CYS HB3 1 18 SER H 0.000 . 5.000 3.444 2.500 4.798 . 0 0 "[ . 1 . 2]" 1
120 1 15 CYS HB2 1 18 SER H 0.000 . 5.000 3.363 2.470 3.952 . 0 0 "[ . 1 . 2]" 1
121 1 18 SER H 1 27 TYR HB3 0.000 . 5.000 4.686 4.143 5.016 0.016 10 0 "[ . 1 . 2]" 1
122 1 18 SER H 1 27 TYR HB2 0.000 . 5.000 2.992 2.430 3.368 . 0 0 "[ . 1 . 2]" 1
123 1 17 ARG HB3 1 18 SER H 0.000 . 3.500 2.390 1.888 2.945 . 0 0 "[ . 1 . 2]" 1
124 1 17 ARG HB2 1 18 SER H 0.000 . 3.500 2.206 1.791 3.503 0.003 10 0 "[ . 1 . 2]" 1
125 1 17 ARG QG 1 18 SER H 0.000 . 6.000 3.518 2.396 3.988 . 0 0 "[ . 1 . 2]" 1
126 1 18 SER HA 1 19 CYS H 0.000 . 3.500 2.556 2.114 2.955 . 0 0 "[ . 1 . 2]" 1
127 1 19 CYS H 1 26 CYS HA 0.000 . 6.000 4.598 3.842 4.864 . 0 0 "[ . 1 . 2]" 1
128 1 19 CYS H 1 19 CYS QB 0.000 . 3.500 2.361 2.283 2.518 . 0 0 "[ . 1 . 2]" 1
129 1 18 SER HB3 1 19 CYS H 0.000 . 5.000 3.703 3.511 4.058 . 0 0 "[ . 1 . 2]" 1
130 1 18 SER HB2 1 19 CYS H 0.000 . 3.500 2.319 1.952 3.024 . 0 0 "[ . 1 . 2]" 1
131 1 15 CYS HB2 1 19 CYS H 0.000 . 6.000 4.710 3.660 6.020 0.020 8 0 "[ . 1 . 2]" 1
132 1 19 CYS H 1 27 TYR HB2 0.000 . 6.000 5.756 5.242 6.058 0.058 4 0 "[ . 1 . 2]" 1
133 1 18 SER H 1 19 CYS H 0.000 . 6.000 4.357 4.150 4.464 . 0 0 "[ . 1 . 2]" 1
134 1 19 CYS H 1 20 ASN H 0.000 . 6.000 4.340 4.072 4.599 . 0 0 "[ . 1 . 2]" 1
135 1 19 CYS H 1 27 TYR QE 0.000 . 8.000 4.054 3.205 6.125 . 0 0 "[ . 1 . 2]" 1
136 1 19 CYS HA 1 20 ASN H 0.000 . 3.500 2.092 2.048 2.160 . 0 0 "[ . 1 . 2]" 1
137 1 20 ASN H 1 26 CYS HA 0.000 . 3.500 2.238 1.925 2.652 . 0 0 "[ . 1 . 2]" 1
138 1 20 ASN H 1 21 HYP HA 0.000 . 6.000 5.134 4.502 5.470 . 0 0 "[ . 1 . 2]" 1
139 1 20 ASN H 1 26 CYS HB3 0.000 . 5.000 4.646 4.297 5.017 0.017 12 0 "[ . 1 . 2]" 1
140 1 20 ASN H 1 20 ASN HB3 0.000 . 2.700 2.557 2.485 2.723 0.023 12 0 "[ . 1 . 2]" 1
141 1 19 CYS QB 1 20 ASN H 0.000 . 5.000 3.529 2.842 3.878 . 0 0 "[ . 1 . 2]" 1
142 1 20 ASN H 1 20 ASN HB2 0.000 . 3.500 2.713 2.376 3.145 . 0 0 "[ . 1 . 2]" 1
143 1 20 ASN HD21 1 22 TYR QB 0.000 . 6.000 3.833 2.796 5.428 . 0 0 "[ . 1 . 2]" 1
144 1 20 ASN HD22 1 22 TYR QB 0.000 . 7.000 2.886 1.743 4.648 . 0 0 "[ . 1 . 2]" 1
145 1 20 ASN HD21 1 23 THR HA 0.000 . 7.000 5.262 4.000 7.007 0.007 20 0 "[ . 1 . 2]" 1
146 1 20 ASN HB2 1 20 ASN HD21 0.000 . 3.500 3.296 2.311 3.580 0.080 17 0 "[ . 1 . 2]" 1
147 1 20 ASN HD21 1 23 THR HG1 0.000 . 6.500 2.730 1.606 4.175 . 0 0 "[ . 1 . 2]" 1
148 1 20 ASN HD21 1 22 TYR QD 0.000 . 6.000 3.595 3.088 4.388 . 0 0 "[ . 1 . 2]" 1
149 1 20 ASN HD22 1 23 THR HA 0.000 . 9.000 5.307 4.285 6.496 . 0 0 "[ . 1 . 2]" 1
150 1 20 ASN HD22 1 23 THR HG1 0.000 . 6.500 2.570 1.685 3.578 . 0 0 "[ . 1 . 2]" 1
151 1 20 ASN HD21 1 23 THR H 0.000 . 6.000 2.987 1.466 4.813 . 0 0 "[ . 1 . 2]" 1
152 1 20 ASN HD22 1 22 TYR QD 0.000 . 8.000 2.472 1.865 3.386 . 0 0 "[ . 1 . 2]" 1
153 1 20 ASN H 1 25 ARG H 0.000 . 6.000 3.850 3.427 4.133 . 0 0 "[ . 1 . 2]" 1
154 1 20 ASN H 1 23 THR H 0.000 . 6.000 5.552 5.099 5.935 . 0 0 "[ . 1 . 2]" 1
155 1 20 ASN H 1 22 TYR QD 0.000 . 8.000 6.952 6.133 7.293 . 0 0 "[ . 1 . 2]" 1
156 1 20 ASN HA 1 21 HYP HG 0.000 . 5.000 4.474 4.320 4.514 . 0 0 "[ . 1 . 2]" 1
157 1 20 ASN HA 1 21 HYP HD1 0.000 . 2.700 3.472 3.149 3.517 0.817 18 19 [****-****1*******+**] 1
158 1 21 HYP HA 1 21 HYP HB2 0.000 . 3.500 2.229 2.199 2.253 . 0 0 "[ . 1 . 2]" 1
159 1 21 HYP HB2 1 21 HYP HG 0.000 . 3.500 2.736 2.696 2.814 . 0 0 "[ . 1 . 2]" 1
160 1 21 HYP HB2 1 21 HYP HD1 0.000 . 5.000 2.816 2.386 3.041 . 0 0 "[ . 1 . 2]" 1
161 1 20 ASN HB2 1 21 HYP HD1 0.000 . 6.000 5.758 5.619 5.915 . 0 0 "[ . 1 . 2]" 1
162 1 21 HYP HD1 1 21 HYP HG 0.000 . 3.500 2.810 2.775 2.843 . 0 0 "[ . 1 . 2]" 1
163 1 21 HYP HA 1 24 LYS HA 0.000 . 6.000 2.828 2.379 3.453 . 0 0 "[ . 1 . 2]" 1
164 1 21 HYP HA 1 22 TYR H 0.000 . 5.000 3.393 3.227 3.531 . 0 0 "[ . 1 . 2]" 1
165 1 21 HYP HD1 1 22 TYR H 0.000 . 5.000 4.785 4.723 4.874 . 0 0 "[ . 1 . 2]" 1
166 1 22 TYR H 1 22 TYR QB 0.000 . 3.700 2.627 2.497 2.781 . 0 0 "[ . 1 . 2]" 1
167 1 20 ASN HB3 1 22 TYR H 0.000 . 6.000 4.315 3.771 4.921 . 0 0 "[ . 1 . 2]" 1
168 1 21 HYP HB2 1 22 TYR H 0.000 . 6.000 4.440 4.230 4.616 . 0 0 "[ . 1 . 2]" 1
169 1 22 TYR H 1 23 THR HG1 0.000 . 6.000 3.483 3.132 4.405 . 0 0 "[ . 1 . 2]" 1
170 1 22 TYR H 1 24 LYS QG 0.000 . 7.000 5.367 4.271 6.201 . 0 0 "[ . 1 . 2]" 1
171 1 21 HYP HG 1 22 TYR QD 0.000 . 8.000 4.502 3.627 5.418 . 0 0 "[ . 1 . 2]" 1
172 1 22 TYR QD 1 23 THR HA 0.000 . 8.000 5.376 4.351 6.224 . 0 0 "[ . 1 . 2]" 1
173 1 21 HYP HD1 1 22 TYR QD 0.000 . 8.000 6.018 5.542 6.543 . 0 0 "[ . 1 . 2]" 1
174 1 21 HYP HB2 1 22 TYR QD 0.000 . 8.000 5.422 5.148 5.888 . 0 0 "[ . 1 . 2]" 1
175 1 20 ASN HB3 1 22 TYR QD 0.000 . 7.000 5.451 4.621 5.773 . 0 0 "[ . 1 . 2]" 1
176 1 20 ASN HB2 1 22 TYR QD 0.000 . 8.000 5.493 4.672 6.069 . 0 0 "[ . 1 . 2]" 1
177 1 22 TYR QD 1 23 THR HG1 0.000 . 6.500 3.478 2.372 4.276 . 0 0 "[ . 1 . 2]" 1
178 1 21 HYP HG 1 22 TYR QE 0.000 . 8.000 4.746 4.152 5.180 . 0 0 "[ . 1 . 2]" 1
179 1 21 HYP HB2 1 22 TYR QE 0.000 . 8.000 6.310 5.500 7.057 . 0 0 "[ . 1 . 2]" 1
180 1 22 TYR QE 1 23 THR HG1 0.000 . 9.000 4.637 2.784 5.861 . 0 0 "[ . 1 . 2]" 1
181 1 22 TYR H 1 23 THR H 0.000 . 3.500 2.367 2.028 2.762 . 0 0 "[ . 1 . 2]" 1
182 1 20 ASN HD22 1 22 TYR H 0.000 . 7.000 2.783 2.307 4.374 . 0 0 "[ . 1 . 2]" 1
183 1 20 ASN HD21 1 22 TYR H 0.000 . 7.000 2.673 1.743 5.070 . 0 0 "[ . 1 . 2]" 1
184 1 22 TYR H 1 22 TYR QD 0.000 . 5.500 2.739 2.140 3.321 . 0 0 "[ . 1 . 2]" 1
185 1 22 TYR HA 1 23 THR H 0.000 . 5.000 3.203 2.874 3.489 . 0 0 "[ . 1 . 2]" 1
186 1 23 THR H 1 23 THR HG1 0.000 . 4.500 2.393 1.654 3.260 . 0 0 "[ . 1 . 2]" 1
187 1 23 THR H 1 24 LYS HA 0.000 . 5.000 3.999 3.597 4.499 . 0 0 "[ . 1 . 2]" 1
188 1 20 ASN HB3 1 23 THR H 0.000 . 5.000 3.846 3.266 4.505 . 0 0 "[ . 1 . 2]" 1
189 1 20 ASN HB2 1 23 THR H 0.000 . 6.000 5.171 4.577 5.955 . 0 0 "[ . 1 . 2]" 1
190 1 22 TYR QB 1 23 THR H 0.000 . 6.000 3.219 2.212 3.972 . 0 0 "[ . 1 . 2]" 1
191 1 22 TYR QB 1 23 THR HA 0.000 . 6.000 4.533 4.006 5.004 . 0 0 "[ . 1 . 2]" 1
192 1 23 THR HA 1 25 ARG HB3 0.000 . 6.000 5.468 4.376 6.126 0.126 5 0 "[ . 1 . 2]" 1
193 1 23 THR HA 1 25 ARG HB2 0.000 . 6.000 5.092 4.329 6.232 0.232 7 0 "[ . 1 . 2]" 1
194 1 23 THR HA 1 25 ARG QG 0.000 . 6.000 4.670 3.855 5.105 . 0 0 "[ . 1 . 2]" 1
195 1 23 THR HA 1 24 LYS H 0.000 . 5.000 3.321 3.189 3.409 . 0 0 "[ . 1 . 2]" 1
196 1 24 LYS H 1 24 LYS HA 0.000 . 2.700 2.328 2.295 2.350 . 0 0 "[ . 1 . 2]" 1
197 1 22 TYR HA 1 24 LYS H 0.000 . 6.000 3.972 3.800 4.150 . 0 0 "[ . 1 . 2]" 1
198 1 20 ASN HB3 1 24 LYS H 0.000 . 5.000 4.313 3.838 4.522 . 0 0 "[ . 1 . 2]" 1
199 1 20 ASN HB2 1 24 LYS H 0.000 . 6.000 5.830 5.414 6.040 0.040 10 0 "[ . 1 . 2]" 1
200 1 24 LYS H 1 24 LYS QG 0.000 . 4.500 2.817 2.504 3.296 . 0 0 "[ . 1 . 2]" 1
201 1 23 THR HG1 1 24 LYS H 0.000 . 6.000 3.172 2.420 3.835 . 0 0 "[ . 1 . 2]" 1
202 1 24 LYS H 1 25 ARG H 0.000 . 3.500 2.611 2.422 2.871 . 0 0 "[ . 1 . 2]" 1
203 1 23 THR H 1 24 LYS H 0.000 . 3.500 1.763 1.354 2.358 . 0 0 "[ . 1 . 2]" 1
204 1 20 ASN H 1 24 LYS H 0.000 . 6.000 5.378 4.749 5.787 . 0 0 "[ . 1 . 2]" 1
205 1 8 CYS QB 1 24 LYS HA 0.000 . 7.000 5.396 4.283 6.296 . 0 0 "[ . 1 . 2]" 1
206 1 23 THR HA 1 25 ARG H 0.000 . 5.000 4.324 4.175 4.627 . 0 0 "[ . 1 . 2]" 1
207 1 24 LYS HA 1 25 ARG H 0.000 . 3.500 2.755 2.553 2.869 . 0 0 "[ . 1 . 2]" 1
208 1 20 ASN HB3 1 25 ARG H 0.000 . 3.500 3.164 2.477 3.490 . 0 0 "[ . 1 . 2]" 1
209 1 24 LYS QG 1 25 ARG H 0.000 . 7.000 4.246 3.697 4.631 . 0 0 "[ . 1 . 2]" 1
210 1 24 LYS HB3 1 25 ARG H 0.000 . 6.000 4.442 4.385 4.526 . 0 0 "[ . 1 . 2]" 1
211 1 24 LYS HB2 1 25 ARG H 0.000 . 6.000 4.156 3.963 4.424 . 0 0 "[ . 1 . 2]" 1
212 1 25 ARG H 1 25 ARG HG3 0.000 . 5.000 3.561 3.250 4.204 . 0 0 "[ . 1 . 2]" 1
213 1 25 ARG H 1 25 ARG HG2 0.000 . 5.000 3.706 2.116 4.388 . 0 0 "[ . 1 . 2]" 1
214 1 23 THR HG1 1 25 ARG H 0.000 . 7.000 2.631 1.571 3.610 . 0 0 "[ . 1 . 2]" 1
215 1 23 THR H 1 25 ARG H 0.000 . 5.000 3.480 3.265 3.762 . 0 0 "[ . 1 . 2]" 1
216 1 8 CYS QB 1 25 ARG HA 0.000 . 6.000 4.102 3.241 5.336 . 0 0 "[ . 1 . 2]" 1
217 1 7 SER QB 1 25 ARG HA 0.000 . 6.000 4.132 3.723 4.358 . 0 0 "[ . 1 . 2]" 1
218 1 7 SER HA 1 25 ARG HA 0.000 . 2.700 2.106 1.967 2.379 . 0 0 "[ . 1 . 2]" 1
219 1 24 LYS HA 1 25 ARG HA 0.000 . 6.000 4.468 4.384 4.505 . 0 0 "[ . 1 . 2]" 1
220 1 25 ARG HA 1 26 CYS H 0.000 . 2.700 2.533 2.274 2.756 0.056 7 0 "[ . 1 . 2]" 1
221 1 19 CYS HA 1 26 CYS H 0.000 . 5.000 4.518 3.451 5.046 0.046 4 0 "[ . 1 . 2]" 1
222 1 7 SER HA 1 26 CYS H 0.000 . 5.000 4.082 3.804 4.442 . 0 0 "[ . 1 . 2]" 1
223 1 4 HYP HA 1 26 CYS H 0.000 . 5.000 5.002 4.730 5.062 0.062 19 0 "[ . 1 . 2]" 1
224 1 6 SER HB3 1 26 CYS H 0.000 . 7.000 4.531 3.727 5.283 . 0 0 "[ . 1 . 2]" 1
225 1 6 SER HB2 1 26 CYS H 0.000 . 7.000 4.487 3.584 5.293 . 0 0 "[ . 1 . 2]" 1
226 1 26 CYS H 1 26 CYS HB3 0.000 . 3.500 3.566 3.538 3.598 0.098 3 0 "[ . 1 . 2]" 1
227 1 26 CYS H 1 26 CYS HB2 0.000 . 2.700 2.366 2.256 2.530 . 0 0 "[ . 1 . 2]" 1
228 1 8 CYS QB 1 26 CYS H 0.000 . 7.000 4.366 3.315 5.513 . 0 0 "[ . 1 . 2]" 1
229 1 25 ARG HB3 1 26 CYS H 0.000 . 6.000 3.196 2.249 4.252 . 0 0 "[ . 1 . 2]" 1
230 1 25 ARG HB2 1 26 CYS H 0.000 . 6.000 3.480 2.394 4.252 . 0 0 "[ . 1 . 2]" 1
231 1 25 ARG HG3 1 26 CYS H 0.000 . 5.000 3.930 2.068 4.930 . 0 0 "[ . 1 . 2]" 1
232 1 25 ARG HG2 1 26 CYS H 0.000 . 5.000 3.860 3.431 4.222 . 0 0 "[ . 1 . 2]" 1
233 1 25 ARG H 1 26 CYS H 0.000 . 6.000 4.410 4.307 4.460 . 0 0 "[ . 1 . 2]" 1
234 1 8 CYS H 1 26 CYS H 0.000 . 5.000 3.644 3.042 4.229 . 0 0 "[ . 1 . 2]" 1
235 1 20 ASN H 1 26 CYS H 0.000 . 6.000 4.405 4.002 4.690 . 0 0 "[ . 1 . 2]" 1
236 1 6 SER H 1 26 CYS H 0.000 . 5.000 2.964 2.556 3.489 . 0 0 "[ . 1 . 2]" 1
237 1 5 GLY H 1 26 CYS H 0.000 . 5.000 3.368 3.007 3.613 . 0 0 "[ . 1 . 2]" 1
238 1 26 CYS HA 1 26 CYS HB3 0.000 . 2.700 2.511 2.406 2.590 . 0 0 "[ . 1 . 2]" 1
239 1 8 CYS QB 1 26 CYS HA 0.000 . 7.000 4.285 2.913 5.893 . 0 0 "[ . 1 . 2]" 1
240 1 15 CYS HB3 1 26 CYS HB3 0.000 . 3.500 2.774 2.325 3.510 0.010 9 0 "[ . 1 . 2]" 1
241 1 15 CYS HB2 1 26 CYS HB3 0.000 . 5.000 3.252 2.317 3.955 . 0 0 "[ . 1 . 2]" 1
242 1 26 CYS HA 1 27 TYR H 0.000 . 2.700 2.301 2.021 2.549 . 0 0 "[ . 1 . 2]" 1
243 1 19 CYS HA 1 27 TYR H 0.000 . 5.000 3.589 3.128 4.266 . 0 0 "[ . 1 . 2]" 1
244 1 17 ARG HA 1 27 TYR H 0.000 . 7.000 6.081 5.364 6.883 . 0 0 "[ . 1 . 2]" 1
245 1 4 HYP HA 1 27 TYR H 0.000 . 6.000 4.779 4.253 5.470 . 0 0 "[ . 1 . 2]" 1
246 1 26 CYS HB3 1 27 TYR H 0.000 . 3.500 2.654 1.961 3.070 . 0 0 "[ . 1 . 2]" 1
247 1 26 CYS HB2 1 27 TYR H 0.000 . 5.000 3.798 3.213 4.089 . 0 0 "[ . 1 . 2]" 1
248 1 27 TYR H 1 27 TYR HB3 0.000 . 3.500 3.583 3.553 3.601 0.101 12 0 "[ . 1 . 2]" 1
249 1 15 CYS HB3 1 27 TYR H 0.000 . 5.000 4.847 4.112 5.075 0.075 10 0 "[ . 1 . 2]" 1
250 1 27 TYR H 1 27 TYR HB2 0.000 . 2.700 2.387 2.264 2.500 . 0 0 "[ . 1 . 2]" 1
251 1 15 CYS HB2 1 27 TYR H 0.000 . 6.000 4.898 3.688 5.493 . 0 0 "[ . 1 . 2]" 1
252 1 17 ARG HB3 1 27 TYR H 0.000 . 6.000 3.987 3.106 4.550 . 0 0 "[ . 1 . 2]" 1
253 1 17 ARG HB2 1 27 TYR H 0.000 . 6.000 3.868 2.973 6.001 0.001 18 0 "[ . 1 . 2]" 1
254 1 20 ASN HB3 1 27 TYR H 0.000 . 7.000 4.371 3.634 5.359 . 0 0 "[ . 1 . 2]" 1
255 1 20 ASN HB2 1 27 TYR H 0.000 . 6.000 3.568 2.839 4.853 . 0 0 "[ . 1 . 2]" 1
256 1 26 CYS HA 1 27 TYR QD 0.000 . 8.000 3.733 3.345 4.359 . 0 0 "[ . 1 . 2]" 1
257 1 20 ASN HB3 1 27 TYR QD 0.000 . 8.000 4.310 4.093 4.536 . 0 0 "[ . 1 . 2]" 1
258 1 20 ASN HB2 1 27 TYR QD 0.000 . 7.000 3.097 2.841 3.626 . 0 0 "[ . 1 . 2]" 1
259 1 18 SER HB3 1 27 TYR QD 0.000 . 7.000 4.139 3.972 4.294 . 0 0 "[ . 1 . 2]" 1
260 1 18 SER HB2 1 27 TYR QD 0.000 . 7.000 3.475 2.940 4.304 . 0 0 "[ . 1 . 2]" 1
261 1 17 ARG HB3 1 27 TYR QD 0.000 . 8.000 4.287 3.569 5.161 . 0 0 "[ . 1 . 2]" 1
262 1 17 ARG HB2 1 27 TYR QD 0.000 . 8.000 4.768 3.768 6.350 . 0 0 "[ . 1 . 2]" 1
263 1 20 ASN HB3 1 27 TYR QE 0.000 . 8.000 4.274 3.208 5.126 . 0 0 "[ . 1 . 2]" 1
264 1 20 ASN HB2 1 27 TYR QE 0.000 . 7.000 3.126 2.557 4.334 . 0 0 "[ . 1 . 2]" 1
265 1 18 SER HB3 1 27 TYR QE 0.000 . 7.000 4.998 4.482 5.546 . 0 0 "[ . 1 . 2]" 1
266 1 18 SER HB2 1 27 TYR QE 0.000 . 7.000 3.749 3.068 4.541 . 0 0 "[ . 1 . 2]" 1
267 1 20 ASN H 1 27 TYR H 0.000 . 5.000 3.327 2.407 4.929 . 0 0 "[ . 1 . 2]" 1
268 1 18 SER H 1 27 TYR H 0.000 . 3.500 2.944 2.469 3.518 0.018 18 0 "[ . 1 . 2]" 1
269 1 8 CYS H 1 27 TYR H 0.000 . 7.000 7.051 6.867 7.146 0.146 16 0 "[ . 1 . 2]" 1
270 1 5 GLY H 1 27 TYR H 0.000 . 6.000 5.055 3.743 5.933 . 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 8
_Distance_constraint_stats_list.Viol_count 31
_Distance_constraint_stats_list.Viol_total 15.213
_Distance_constraint_stats_list.Viol_max 0.046
_Distance_constraint_stats_list.Viol_rms 0.0114
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0048
_Distance_constraint_stats_list.Viol_average_violations_only 0.0245
_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 6 SER 0.070 0.017 9 0 "[ . 1 . 2]"
1 18 SER 0.017 0.010 20 0 "[ . 1 . 2]"
1 20 ASN 0.674 0.046 16 0 "[ . 1 . 2]"
1 25 ARG 0.674 0.046 16 0 "[ . 1 . 2]"
1 26 CYS 0.070 0.017 9 0 "[ . 1 . 2]"
1 27 TYR 0.017 0.010 20 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 6 SER O 1 26 CYS H 1.880 . 2.300 2.199 2.012 2.317 0.017 9 0 "[ . 1 . 2]" 2
2 1 6 SER O 1 26 CYS N 1.880 . 3.200 2.822 2.633 3.032 . 0 0 "[ . 1 . 2]" 2
3 1 18 SER O 1 27 TYR H 1.880 . 2.300 2.087 1.939 2.306 0.006 8 0 "[ . 1 . 2]" 2
4 1 18 SER O 1 27 TYR N 1.880 . 3.200 2.962 2.749 3.210 0.010 20 0 "[ . 1 . 2]" 2
5 1 20 ASN H 1 25 ARG O 1.880 . 2.300 2.004 1.930 2.206 . 0 0 "[ . 1 . 2]" 2
6 1 20 ASN N 1 25 ARG O 1.880 . 3.200 2.758 2.483 2.952 . 0 0 "[ . 1 . 2]" 2
7 1 20 ASN O 1 25 ARG H 1.880 . 2.300 2.332 2.307 2.346 0.046 16 0 "[ . 1 . 2]" 2
8 1 20 ASN O 1 25 ARG N 1.880 . 3.200 3.147 3.050 3.223 0.023 4 0 "[ . 1 . 2]" 2
stop_
save_
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