NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
385674 |
1la4   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1la4
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 274
_Distance_constraint_stats_list.Viol_count 419
_Distance_constraint_stats_list.Viol_total 478.262
_Distance_constraint_stats_list.Viol_max 0.203
_Distance_constraint_stats_list.Viol_rms 0.0196
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0044
_Distance_constraint_stats_list.Viol_average_violations_only 0.0571
_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 2 CYS 2.793 0.104 9 0 "[ . 1 . 2]"
1 3 ARG 1.043 0.109 10 0 "[ . 1 . 2]"
1 4 TYR 3.930 0.132 3 0 "[ . 1 . 2]"
1 5 LEU 3.873 0.121 16 0 "[ . 1 . 2]"
1 6 PHE 0.068 0.031 2 0 "[ . 1 . 2]"
1 7 GLY 1.941 0.117 20 0 "[ . 1 . 2]"
1 8 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 CYS 4.884 0.203 4 0 "[ . 1 . 2]"
1 10 LYS 1.146 0.083 2 0 "[ . 1 . 2]"
1 11 THR 3.817 0.203 4 0 "[ . 1 . 2]"
1 12 THR 0.409 0.054 4 0 "[ . 1 . 2]"
1 13 ALA 0.079 0.027 20 0 "[ . 1 . 2]"
1 14 ASP 0.079 0.027 20 0 "[ . 1 . 2]"
1 15 CYS 2.289 0.123 8 0 "[ . 1 . 2]"
1 16 CYS 6.570 0.129 14 0 "[ . 1 . 2]"
1 17 LYS 2.956 0.158 20 0 "[ . 1 . 2]"
1 18 HIS 2.342 0.158 20 0 "[ . 1 . 2]"
1 19 LEU 3.134 0.198 1 0 "[ . 1 . 2]"
1 20 ALA 0.201 0.037 7 0 "[ . 1 . 2]"
1 21 CYS 0.699 0.069 16 0 "[ . 1 . 2]"
1 22 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 23 SER 0.011 0.007 2 0 "[ . 1 . 2]"
1 24 ASP 0.011 0.007 2 0 "[ . 1 . 2]"
1 25 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 26 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 27 TYR 0.188 0.030 7 0 "[ . 1 . 2]"
1 28 CYS 0.153 0.032 1 0 "[ . 1 . 2]"
1 29 ALA 1.594 0.071 6 0 "[ . 1 . 2]"
1 30 TRP 2.478 0.198 1 0 "[ . 1 . 2]"
1 31 ASP 0.408 0.041 16 0 "[ . 1 . 2]"
1 32 GLY 0.024 0.024 12 0 "[ . 1 . 2]"
1 33 THR 0.352 0.074 8 0 "[ . 1 . 2]"
1 34 PHE 0.352 0.074 8 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 CYS HA 1 3 ARG H 2.500 . 2.700 2.651 2.539 2.781 0.081 9 0 "[ . 1 . 2]" 1
2 1 2 CYS HA 1 3 ARG QB 4.000 . 7.000 3.976 3.747 4.259 . 0 0 "[ . 1 . 2]" 1
3 1 2 CYS HB3 1 3 ARG H 3.000 . 3.500 3.531 3.435 3.577 0.077 18 0 "[ . 1 . 2]" 1
4 1 2 CYS HB2 1 3 ARG H 2.500 . 2.700 2.074 1.865 2.237 . 0 0 "[ . 1 . 2]" 1
5 1 2 CYS HB3 1 15 CYS HA 4.000 . 5.000 4.546 4.179 4.739 . 0 0 "[ . 1 . 2]" 1
6 1 2 CYS HB2 1 15 CYS HA 3.000 . 3.500 3.088 2.845 3.191 . 0 0 "[ . 1 . 2]" 1
7 1 2 CYS HA 1 16 CYS H 4.000 . 5.000 5.045 5.005 5.079 0.079 13 0 "[ . 1 . 2]" 1
8 1 2 CYS HB3 1 16 CYS H 4.000 . 5.000 4.322 4.206 4.399 . 0 0 "[ . 1 . 2]" 1
9 1 2 CYS HB2 1 16 CYS H 2.500 . 2.700 2.749 2.696 2.804 0.104 9 0 "[ . 1 . 2]" 1
10 1 2 CYS HB3 1 16 CYS HA 3.000 . 3.500 2.373 2.318 2.568 . 0 0 "[ . 1 . 2]" 1
11 1 2 CYS HB2 1 16 CYS HA 2.500 . 2.700 2.073 1.928 2.378 . 0 0 "[ . 1 . 2]" 1
12 1 3 ARG HA 1 4 TYR H 2.500 . 2.700 2.342 2.204 2.669 . 0 0 "[ . 1 . 2]" 1
13 1 3 ARG QG 1 4 TYR H 3.000 . 4.500 3.194 2.492 4.016 . 0 0 "[ . 1 . 2]" 1
14 1 3 ARG QB 1 4 TYR H 4.000 . 6.000 3.120 2.329 3.651 . 0 0 "[ . 1 . 2]" 1
15 1 3 ARG QD 1 4 TYR H 4.000 . 6.000 4.108 2.158 5.235 . 0 0 "[ . 1 . 2]" 1
16 1 3 ARG QG 1 7 GLY QA 2.500 . 4.700 2.646 1.691 3.720 0.109 10 0 "[ . 1 . 2]" 1
17 1 3 ARG QB 1 7 GLY H 4.000 . 7.000 3.903 3.605 4.418 . 0 0 "[ . 1 . 2]" 1
18 1 3 ARG QB 1 7 GLY QA 4.000 . 7.000 2.098 1.887 2.545 . 0 0 "[ . 1 . 2]" 1
19 1 3 ARG H 1 15 CYS HA 2.500 . 2.700 2.156 1.840 2.464 . 0 0 "[ . 1 . 2]" 1
20 1 3 ARG H 1 15 CYS HB3 4.000 . 5.000 4.044 3.731 4.212 . 0 0 "[ . 1 . 2]" 1
21 1 3 ARG H 1 15 CYS HB2 4.000 . 6.000 4.800 4.425 5.113 . 0 0 "[ . 1 . 2]" 1
22 1 3 ARG QB 1 15 CYS HA 3.000 . 4.500 2.730 1.896 3.544 . 0 0 "[ . 1 . 2]" 1
23 1 3 ARG H 1 16 CYS H 3.000 . 3.500 3.076 2.782 3.357 . 0 0 "[ . 1 . 2]" 1
24 1 3 ARG QB 1 16 CYS H 4.000 . 6.000 4.252 3.833 4.774 . 0 0 "[ . 1 . 2]" 1
25 1 4 TYR HA 1 5 LEU H 2.500 . 2.700 2.787 2.758 2.821 0.121 16 0 "[ . 1 . 2]" 1
26 1 4 TYR H 1 5 LEU H 4.000 . 5.000 4.357 4.291 4.449 . 0 0 "[ . 1 . 2]" 1
27 1 4 TYR QB 1 5 LEU H 2.500 . 3.700 1.912 1.811 2.027 . 0 0 "[ . 1 . 2]" 1
28 1 4 TYR QD 1 5 LEU H 4.000 . 7.400 3.781 3.287 4.132 . 0 0 "[ . 1 . 2]" 1
29 1 4 TYR HA 1 16 CYS H 4.000 . 5.000 3.906 3.701 4.087 . 0 0 "[ . 1 . 2]" 1
30 1 4 TYR HA 1 16 CYS HB2 3.000 . 3.500 3.589 3.542 3.629 0.129 14 0 "[ . 1 . 2]" 1
31 1 4 TYR QD 1 16 CYS HB2 3.000 . 5.900 3.891 3.184 4.791 . 0 0 "[ . 1 . 2]" 1
32 1 4 TYR QD 1 16 CYS HB3 4.000 . 6.400 4.561 4.122 5.325 . 0 0 "[ . 1 . 2]" 1
33 1 4 TYR HA 1 19 LEU QD 2.500 . 5.600 1.971 1.668 2.377 0.132 3 0 "[ . 1 . 2]" 1
34 1 4 TYR QD 1 19 LEU QD 3.000 . 8.300 2.859 1.848 3.519 . 0 0 "[ . 1 . 2]" 1
35 1 4 TYR QE 1 19 LEU QD 4.000 . 10.800 4.243 3.337 4.869 . 0 0 "[ . 1 . 2]" 1
36 1 4 TYR QB 1 30 TRP HE3 4.000 . 6.000 5.074 4.566 5.175 . 0 0 "[ . 1 . 2]" 1
37 1 5 LEU HA 1 6 PHE H 2.500 . 2.700 2.254 2.188 2.391 . 0 0 "[ . 1 . 2]" 1
38 1 5 LEU HA 1 6 PHE QE 4.000 . 8.400 5.066 4.759 5.319 . 0 0 "[ . 1 . 2]" 1
39 1 5 LEU HA 1 6 PHE HA 4.000 . 5.000 4.475 4.429 4.528 . 0 0 "[ . 1 . 2]" 1
40 1 5 LEU HA 1 7 GLY H 3.000 . 3.500 3.583 3.568 3.617 0.117 20 0 "[ . 1 . 2]" 1
41 1 5 LEU HA 1 28 CYS HB3 4.000 . 5.000 4.386 3.905 4.911 . 0 0 "[ . 1 . 2]" 1
42 1 5 LEU HB2 1 6 PHE H 4.000 . 5.000 4.149 3.870 4.329 . 0 0 "[ . 1 . 2]" 1
43 1 5 LEU HB3 1 6 PHE H 4.000 . 6.000 2.981 2.545 3.258 . 0 0 "[ . 1 . 2]" 1
44 1 5 LEU HG 1 6 PHE H 4.000 . 5.000 4.195 3.552 4.742 . 0 0 "[ . 1 . 2]" 1
45 1 5 LEU HG 1 6 PHE QD 3.000 . 5.900 5.089 3.801 5.620 . 0 0 "[ . 1 . 2]" 1
46 1 5 LEU HG 1 6 PHE QE 4.000 . 7.400 5.162 4.203 5.603 . 0 0 "[ . 1 . 2]" 1
47 1 5 LEU HG 1 19 LEU QD 4.000 . 7.900 2.111 1.706 3.907 0.094 15 0 "[ . 1 . 2]" 1
48 1 5 LEU QD 1 6 PHE QD 3.000 . 9.300 3.224 2.437 3.715 . 0 0 "[ . 1 . 2]" 1
49 1 5 LEU QD 1 6 PHE QE 2.500 . 8.200 2.706 2.297 3.104 . 0 0 "[ . 1 . 2]" 1
50 1 5 LEU QD 1 6 PHE H 3.000 . 6.400 3.021 2.272 3.781 . 0 0 "[ . 1 . 2]" 1
51 1 5 LEU QD 1 6 PHE HA 4.000 . 8.900 4.812 4.285 5.443 . 0 0 "[ . 1 . 2]" 1
52 1 5 LEU H 1 19 LEU QD 3.000 . 6.400 2.222 1.934 2.754 . 0 0 "[ . 1 . 2]" 1
53 1 5 LEU HA 1 19 LEU QD 3.000 . 6.400 1.899 1.751 2.366 0.049 17 0 "[ . 1 . 2]" 1
54 1 5 LEU QD 1 27 TYR QD 4.000 . 10.300 4.640 3.895 5.642 . 0 0 "[ . 1 . 2]" 1
55 1 5 LEU QD 1 29 ALA HA 3.000 . 6.400 2.580 1.729 3.984 0.071 6 0 "[ . 1 . 2]" 1
56 1 5 LEU HG 1 29 ALA HA 4.000 . 6.000 3.239 2.082 4.746 . 0 0 "[ . 1 . 2]" 1
57 1 5 LEU QD 1 29 ALA MB 3.000 . 7.900 2.681 1.974 3.775 . 0 0 "[ . 1 . 2]" 1
58 1 5 LEU QD 1 30 TRP H 3.000 . 6.400 2.815 1.914 4.210 . 0 0 "[ . 1 . 2]" 1
59 1 5 LEU QD 1 30 TRP HA 4.000 . 8.900 5.063 4.341 6.295 . 0 0 "[ . 1 . 2]" 1
60 1 5 LEU QD 1 30 TRP HD1 4.000 . 8.900 3.998 3.281 5.114 . 0 0 "[ . 1 . 2]" 1
61 1 5 LEU QD 1 30 TRP HE1 4.000 . 7.900 3.046 2.254 3.816 . 0 0 "[ . 1 . 2]" 1
62 1 5 LEU QD 1 30 TRP HE3 4.000 . 8.900 3.731 2.850 4.313 . 0 0 "[ . 1 . 2]" 1
63 1 5 LEU QD 1 20 ALA H 4.000 . 8.900 5.336 4.535 6.437 . 0 0 "[ . 1 . 2]" 1
64 1 6 PHE HA 1 7 GLY H 3.000 . 3.500 2.972 2.900 3.046 . 0 0 "[ . 1 . 2]" 1
65 1 6 PHE QB 1 7 GLY H 4.000 . 6.000 3.792 3.735 3.843 . 0 0 "[ . 1 . 2]" 1
66 1 6 PHE H 1 19 LEU QD 4.000 . 8.900 3.486 2.952 4.002 . 0 0 "[ . 1 . 2]" 1
67 1 6 PHE HZ 1 29 ALA MB 3.000 . 5.000 4.091 4.029 4.168 . 0 0 "[ . 1 . 2]" 1
68 1 6 PHE H 1 29 ALA MB 4.000 . 7.500 2.873 2.531 3.070 . 0 0 "[ . 1 . 2]" 1
69 1 6 PHE QE 1 29 ALA MB 4.000 . 7.900 3.260 2.616 3.836 . 0 0 "[ . 1 . 2]" 1
70 1 6 PHE H 1 27 TYR QD 3.000 . 5.900 2.847 2.417 3.208 . 0 0 "[ . 1 . 2]" 1
71 1 6 PHE H 1 27 TYR QE 4.000 . 7.400 4.406 3.781 4.751 . 0 0 "[ . 1 . 2]" 1
72 1 6 PHE HA 1 27 TYR HB2 2.500 . 2.700 1.842 1.805 1.992 . 0 0 "[ . 1 . 2]" 1
73 1 6 PHE HA 1 27 TYR HB3 4.000 . 5.000 3.564 3.500 3.732 . 0 0 "[ . 1 . 2]" 1
74 1 6 PHE HA 1 27 TYR QD 3.000 . 5.900 2.358 1.905 2.733 . 0 0 "[ . 1 . 2]" 1
75 1 6 PHE HA 1 27 TYR QE 4.000 . 7.400 4.609 4.173 4.892 . 0 0 "[ . 1 . 2]" 1
76 1 6 PHE H 1 28 CYS HB3 4.000 . 5.000 4.949 4.796 5.031 0.031 2 0 "[ . 1 . 2]" 1
77 1 6 PHE H 1 28 CYS HB2 4.000 . 5.000 4.354 4.169 4.533 . 0 0 "[ . 1 . 2]" 1
78 1 6 PHE HA 1 28 CYS H 4.000 . 5.000 3.341 2.952 3.699 . 0 0 "[ . 1 . 2]" 1
79 1 7 GLY H 1 8 GLY H 4.000 . 5.000 4.533 4.464 4.618 . 0 0 "[ . 1 . 2]" 1
80 1 7 GLY QA 1 8 GLY H 2.500 . 3.700 2.176 2.169 2.198 . 0 0 "[ . 1 . 2]" 1
81 1 7 GLY H 1 28 CYS HB3 4.000 . 5.000 3.723 3.491 3.957 . 0 0 "[ . 1 . 2]" 1
82 1 7 GLY H 1 28 CYS HB2 3.000 . 3.500 2.270 1.908 2.489 . 0 0 "[ . 1 . 2]" 1
83 1 7 GLY H 1 28 CYS H 4.000 . 5.000 2.420 2.104 2.787 . 0 0 "[ . 1 . 2]" 1
84 1 7 GLY H 1 29 ALA HA 4.000 . 5.000 4.965 4.770 5.035 0.035 7 0 "[ . 1 . 2]" 1
85 1 8 GLY H 1 9 CYS H 4.000 . 5.000 4.302 4.230 4.420 . 0 0 "[ . 1 . 2]" 1
86 1 8 GLY QA 1 9 CYS H 2.500 . 3.700 2.228 2.193 2.260 . 0 0 "[ . 1 . 2]" 1
87 1 8 GLY QA 1 27 TYR HA 3.000 . 4.500 3.347 3.113 3.501 . 0 0 "[ . 1 . 2]" 1
88 1 8 GLY QA 1 27 TYR QB 4.000 . 6.000 4.193 3.870 4.348 . 0 0 "[ . 1 . 2]" 1
89 1 8 GLY QA 1 28 CYS H 4.000 . 6.000 4.460 4.349 4.588 . 0 0 "[ . 1 . 2]" 1
90 1 9 CYS HA 1 10 LYS H 2.500 . 2.700 2.278 2.261 2.297 . 0 0 "[ . 1 . 2]" 1
91 1 9 CYS HA 1 10 LYS QB 4.000 . 7.000 3.930 3.772 4.425 . 0 0 "[ . 1 . 2]" 1
92 1 9 CYS HB3 1 10 LYS H 4.000 . 5.000 3.993 3.957 4.027 . 0 0 "[ . 1 . 2]" 1
93 1 9 CYS HB2 1 10 LYS H 2.500 . 2.700 2.757 2.743 2.783 0.083 2 0 "[ . 1 . 2]" 1
94 1 9 CYS HA 1 11 THR H 3.000 . 3.500 3.678 3.648 3.703 0.203 4 0 "[ . 1 . 2]" 1
95 1 9 CYS HB3 1 11 THR H 4.000 . 5.000 4.390 4.284 4.510 . 0 0 "[ . 1 . 2]" 1
96 1 9 CYS HB2 1 11 THR H 3.000 . 3.500 2.690 2.574 2.830 . 0 0 "[ . 1 . 2]" 1
97 1 9 CYS HB2 1 21 CYS HB2 3.000 . 3.500 2.897 2.461 3.014 . 0 0 "[ . 1 . 2]" 1
98 1 9 CYS HB3 1 21 CYS HB2 4.000 . 6.000 3.876 3.616 3.993 . 0 0 "[ . 1 . 2]" 1
99 1 9 CYS HA 1 14 ASP QB 2.500 . 3.700 3.086 2.926 3.260 . 0 0 "[ . 1 . 2]" 1
100 1 9 CYS H 1 27 TYR HA 2.500 . 2.700 2.668 2.425 2.730 0.030 7 0 "[ . 1 . 2]" 1
101 1 9 CYS H 1 27 TYR HB3 4.000 . 6.000 4.736 4.453 4.883 . 0 0 "[ . 1 . 2]" 1
102 1 9 CYS H 1 27 TYR HB2 4.000 . 6.000 4.968 4.699 5.071 . 0 0 "[ . 1 . 2]" 1
103 1 9 CYS H 1 28 CYS H 4.000 . 5.000 3.770 3.655 3.899 . 0 0 "[ . 1 . 2]" 1
104 1 9 CYS QB 1 28 CYS H 4.000 . 6.000 3.297 2.637 3.818 . 0 0 "[ . 1 . 2]" 1
105 1 10 LYS H 1 11 THR H 2.500 . 2.700 1.885 1.820 1.956 . 0 0 "[ . 1 . 2]" 1
106 1 10 LYS H 1 11 THR MG 4.000 . 7.500 4.274 3.535 4.711 . 0 0 "[ . 1 . 2]" 1
107 1 10 LYS HA 1 11 THR H 4.000 . 5.000 3.363 3.338 3.401 . 0 0 "[ . 1 . 2]" 1
108 1 10 LYS QB 1 11 THR H 2.500 . 3.700 3.206 3.133 3.278 . 0 0 "[ . 1 . 2]" 1
109 1 10 LYS QB 1 11 THR MG 3.000 . 6.000 3.063 2.290 3.532 . 0 0 "[ . 1 . 2]" 1
110 1 10 LYS H 1 14 ASP QB 3.000 . 4.500 2.926 2.824 3.023 . 0 0 "[ . 1 . 2]" 1
111 1 11 THR HA 1 12 THR H 2.500 . 2.700 2.420 2.382 2.463 . 0 0 "[ . 1 . 2]" 1
112 1 11 THR HB 1 12 THR H 2.500 . 2.700 2.704 2.629 2.754 0.054 4 0 "[ . 1 . 2]" 1
113 1 11 THR MG 1 12 THR H 3.000 . 5.000 3.460 3.079 3.907 . 0 0 "[ . 1 . 2]" 1
114 1 11 THR H 1 14 ASP QB 3.000 . 4.500 2.449 2.303 2.633 . 0 0 "[ . 1 . 2]" 1
115 1 11 THR MG 1 14 ASP H 4.000 . 7.500 4.848 4.619 5.081 . 0 0 "[ . 1 . 2]" 1
116 1 11 THR HB 1 14 ASP H 4.000 . 5.000 3.613 3.087 4.068 . 0 0 "[ . 1 . 2]" 1
117 1 12 THR H 1 13 ALA H 3.000 . 3.500 2.653 2.577 2.715 . 0 0 "[ . 1 . 2]" 1
118 1 12 THR HA 1 13 ALA H 4.000 . 5.000 3.556 3.531 3.588 . 0 0 "[ . 1 . 2]" 1
119 1 12 THR HB 1 13 ALA H 3.000 . 3.500 2.805 2.422 3.294 . 0 0 "[ . 1 . 2]" 1
120 1 12 THR H 1 14 ASP H 4.000 . 6.000 4.024 3.862 4.136 . 0 0 "[ . 1 . 2]" 1
121 1 12 THR HA 1 14 ASP H 4.000 . 5.000 3.559 3.467 3.702 . 0 0 "[ . 1 . 2]" 1
122 1 12 THR MG 1 14 ASP H 4.000 . 7.500 4.687 4.290 4.965 . 0 0 "[ . 1 . 2]" 1
123 1 12 THR HA 1 15 CYS H 4.000 . 5.000 4.145 3.905 4.432 . 0 0 "[ . 1 . 2]" 1
124 1 12 THR HA 1 15 CYS HB2 4.000 . 5.000 4.859 4.637 5.015 0.015 11 0 "[ . 1 . 2]" 1
125 1 12 THR HA 1 15 CYS HB3 4.000 . 6.000 5.638 5.485 5.900 . 0 0 "[ . 1 . 2]" 1
126 1 12 THR MG 1 15 CYS H 4.000 . 6.500 4.799 4.199 5.360 . 0 0 "[ . 1 . 2]" 1
127 1 12 THR HA 1 20 ALA HA 3.000 . 3.500 3.470 3.321 3.530 0.030 3 0 "[ . 1 . 2]" 1
128 1 12 THR MG 1 20 ALA HA 2.500 . 4.200 2.329 1.923 2.744 . 0 0 "[ . 1 . 2]" 1
129 1 12 THR H 1 21 CYS HB2 4.000 . 5.000 4.180 3.967 4.436 . 0 0 "[ . 1 . 2]" 1
130 1 12 THR H 1 21 CYS HB3 3.000 . 3.500 3.061 2.799 3.401 . 0 0 "[ . 1 . 2]" 1
131 1 12 THR HA 1 21 CYS H 2.500 . 2.700 1.931 1.833 2.080 . 0 0 "[ . 1 . 2]" 1
132 1 12 THR HA 1 21 CYS HA 4.000 . 5.000 4.028 3.866 4.271 . 0 0 "[ . 1 . 2]" 1
133 1 12 THR HA 1 21 CYS HB2 2.500 . 2.700 2.301 2.106 2.703 0.003 2 0 "[ . 1 . 2]" 1
134 1 12 THR HA 1 21 CYS HB3 3.000 . 3.500 1.968 1.854 2.145 . 0 0 "[ . 1 . 2]" 1
135 1 12 THR HB 1 21 CYS H 4.000 . 5.000 4.454 4.058 4.921 . 0 0 "[ . 1 . 2]" 1
136 1 12 THR MG 1 21 CYS H 3.000 . 5.000 2.501 1.967 3.258 . 0 0 "[ . 1 . 2]" 1
137 1 13 ALA H 1 14 ASP H 2.500 . 2.700 2.696 2.658 2.727 0.027 20 0 "[ . 1 . 2]" 1
138 1 13 ALA HA 1 14 ASP H 3.000 . 3.500 3.351 3.303 3.422 . 0 0 "[ . 1 . 2]" 1
139 1 13 ALA MB 1 14 ASP H 3.000 . 5.000 3.196 3.011 3.286 . 0 0 "[ . 1 . 2]" 1
140 1 13 ALA HA 1 15 CYS H 4.000 . 5.000 3.523 3.292 3.743 . 0 0 "[ . 1 . 2]" 1
141 1 13 ALA MB 1 15 CYS H 4.000 . 7.500 4.418 4.222 4.564 . 0 0 "[ . 1 . 2]" 1
142 1 13 ALA H 1 15 CYS H 4.000 . 5.000 4.511 4.446 4.570 . 0 0 "[ . 1 . 2]" 1
143 1 14 ASP H 1 15 CYS H 2.500 . 2.700 2.518 2.394 2.695 . 0 0 "[ . 1 . 2]" 1
144 1 14 ASP H 1 15 CYS HA 4.000 . 6.000 5.083 4.967 5.241 . 0 0 "[ . 1 . 2]" 1
145 1 14 ASP HA 1 15 CYS H 4.000 . 5.000 3.363 3.276 3.447 . 0 0 "[ . 1 . 2]" 1
146 1 15 CYS H 1 16 CYS H 4.000 . 5.000 4.481 4.461 4.514 . 0 0 "[ . 1 . 2]" 1
147 1 15 CYS HA 1 16 CYS H 2.500 . 2.700 2.596 2.562 2.640 . 0 0 "[ . 1 . 2]" 1
148 1 15 CYS HB3 1 16 CYS H 3.000 . 3.500 2.421 2.268 2.485 . 0 0 "[ . 1 . 2]" 1
149 1 15 CYS HB2 1 16 CYS H 2.500 . 2.700 2.789 2.752 2.823 0.123 8 0 "[ . 1 . 2]" 1
150 1 15 CYS H 1 19 LEU QB 4.000 . 7.000 4.787 4.505 5.037 . 0 0 "[ . 1 . 2]" 1
151 1 15 CYS HB3 1 19 LEU QB 3.000 . 4.500 1.839 1.735 1.996 0.065 1 0 "[ . 1 . 2]" 1
152 1 15 CYS HB2 1 19 LEU QB 2.500 . 3.700 2.311 2.033 2.601 . 0 0 "[ . 1 . 2]" 1
153 1 15 CYS HB3 1 19 LEU QD 4.000 . 7.400 2.997 2.519 3.425 . 0 0 "[ . 1 . 2]" 1
154 1 15 CYS HB3 1 19 LEU HG 4.000 . 5.000 4.142 2.976 4.847 . 0 0 "[ . 1 . 2]" 1
155 1 15 CYS HB2 1 19 LEU HG 4.000 . 6.000 4.933 4.285 5.375 . 0 0 "[ . 1 . 2]" 1
156 1 15 CYS HB2 1 19 LEU QD 3.000 . 5.900 3.613 3.232 3.983 . 0 0 "[ . 1 . 2]" 1
157 1 15 CYS HB3 1 20 ALA H 4.000 . 6.000 4.574 4.210 4.959 . 0 0 "[ . 1 . 2]" 1
158 1 15 CYS HB2 1 20 ALA H 4.000 . 5.000 4.644 4.390 4.895 . 0 0 "[ . 1 . 2]" 1
159 1 15 CYS HB3 1 20 ALA HA 4.000 . 5.000 4.937 4.677 5.037 0.037 7 0 "[ . 1 . 2]" 1
160 1 15 CYS HB2 1 20 ALA HA 4.000 . 6.000 4.084 3.852 4.271 . 0 0 "[ . 1 . 2]" 1
161 1 15 CYS HB3 1 28 CYS HB3 4.000 . 5.000 1.999 1.895 2.165 . 0 0 "[ . 1 . 2]" 1
162 1 16 CYS H 1 17 LYS H 4.000 . 5.000 4.509 4.463 4.554 . 0 0 "[ . 1 . 2]" 1
163 1 16 CYS HA 1 17 LYS H 2.500 . 2.700 2.734 2.683 2.776 0.076 2 0 "[ . 1 . 2]" 1
164 1 16 CYS HB2 1 17 LYS H 3.000 . 3.500 3.340 3.145 3.500 . 0 0 "[ . 1 . 2]" 1
165 1 16 CYS HB3 1 17 LYS H 2.500 . 2.700 2.040 1.939 2.144 . 0 0 "[ . 1 . 2]" 1
166 1 16 CYS H 1 19 LEU QB 4.000 . 6.000 2.568 2.240 2.915 . 0 0 "[ . 1 . 2]" 1
167 1 16 CYS H 1 19 LEU QD 3.000 . 6.400 2.362 1.820 2.806 . 0 0 "[ . 1 . 2]" 1
168 1 16 CYS HB2 1 19 LEU QD 3.000 . 5.900 1.807 1.732 1.998 0.068 15 0 "[ . 1 . 2]" 1
169 1 16 CYS HB3 1 19 LEU QD 3.000 . 5.900 3.169 2.998 3.338 . 0 0 "[ . 1 . 2]" 1
170 1 17 LYS HA 1 18 HIS H 2.500 . 2.700 2.813 2.784 2.858 0.158 20 0 "[ . 1 . 2]" 1
171 1 17 LYS QB 1 18 HIS H 3.000 . 4.500 3.900 3.799 4.056 . 0 0 "[ . 1 . 2]" 1
172 1 17 LYS QB 1 18 HIS HD2 4.000 . 6.000 4.022 2.976 5.144 . 0 0 "[ . 1 . 2]" 1
173 1 17 LYS QG 1 18 HIS H 4.000 . 6.000 4.246 3.623 4.726 . 0 0 "[ . 1 . 2]" 1
174 1 17 LYS QD 1 18 HIS H 4.000 . 7.000 5.461 4.485 5.977 . 0 0 "[ . 1 . 2]" 1
175 1 17 LYS QD 1 18 HIS HD2 4.000 . 7.000 5.021 3.547 6.238 . 0 0 "[ . 1 . 2]" 1
176 1 17 LYS HA 1 19 LEU H 4.000 . 5.000 4.588 4.503 4.641 . 0 0 "[ . 1 . 2]" 1
177 1 18 HIS H 1 19 LEU H 2.500 . 2.700 1.832 1.778 1.870 0.022 1 0 "[ . 1 . 2]" 1
178 1 18 HIS H 1 19 LEU QB 4.000 . 7.000 3.653 3.443 3.880 . 0 0 "[ . 1 . 2]" 1
179 1 18 HIS H 1 19 LEU HA 4.000 . 5.000 4.532 4.506 4.557 . 0 0 "[ . 1 . 2]" 1
180 1 18 HIS HA 1 19 LEU H 4.000 . 5.000 3.543 3.526 3.556 . 0 0 "[ . 1 . 2]" 1
181 1 18 HIS QB 1 19 LEU H 4.000 . 7.000 2.632 2.543 2.807 . 0 0 "[ . 1 . 2]" 1
182 1 18 HIS QB 1 30 TRP HD1 4.000 . 6.000 5.316 5.084 5.465 . 0 0 "[ . 1 . 2]" 1
183 1 18 HIS QB 1 30 TRP HE1 4.000 . 7.000 6.170 6.051 6.296 . 0 0 "[ . 1 . 2]" 1
184 1 18 HIS QB 1 30 TRP HE3 4.000 . 7.000 2.534 2.061 2.929 . 0 0 "[ . 1 . 2]" 1
185 1 19 LEU HA 1 20 ALA H 2.500 . 2.700 2.369 2.237 2.506 . 0 0 "[ . 1 . 2]" 1
186 1 19 LEU HA 1 29 ALA H 4.000 . 5.000 3.836 3.680 3.954 . 0 0 "[ . 1 . 2]" 1
187 1 19 LEU QB 1 29 ALA H 4.000 . 6.000 2.997 2.691 3.278 . 0 0 "[ . 1 . 2]" 1
188 1 19 LEU QB 1 20 ALA H 3.000 . 4.500 2.618 2.258 3.041 . 0 0 "[ . 1 . 2]" 1
189 1 19 LEU QD 1 20 ALA H 3.000 . 6.400 3.354 2.527 3.869 . 0 0 "[ . 1 . 2]" 1
190 1 19 LEU QB 1 28 CYS HB3 3.000 . 4.500 1.953 1.788 2.149 0.012 20 0 "[ . 1 . 2]" 1
191 1 19 LEU QB 1 28 CYS HB2 4.000 . 6.000 3.435 3.184 3.570 . 0 0 "[ . 1 . 2]" 1
192 1 19 LEU QB 1 28 CYS HA 4.000 . 6.000 3.391 3.323 3.518 . 0 0 "[ . 1 . 2]" 1
193 1 19 LEU QD 1 28 CYS HA 4.000 . 8.900 4.108 3.593 4.385 . 0 0 "[ . 1 . 2]" 1
194 1 19 LEU QD 1 28 CYS HB3 3.000 . 6.400 2.844 2.270 3.292 . 0 0 "[ . 1 . 2]" 1
195 1 19 LEU QD 1 28 CYS HB2 3.000 . 6.400 3.466 2.796 4.166 . 0 0 "[ . 1 . 2]" 1
196 1 19 LEU QD 1 29 ALA HA 4.000 . 7.900 1.853 1.798 1.937 0.002 16 0 "[ . 1 . 2]" 1
197 1 19 LEU HA 1 30 TRP HD1 4.000 . 6.000 5.106 4.953 5.244 . 0 0 "[ . 1 . 2]" 1
198 1 19 LEU QD 1 30 TRP H 4.000 . 7.900 2.010 1.720 2.634 0.080 6 0 "[ . 1 . 2]" 1
199 1 19 LEU QD 1 30 TRP HA 2.500 . 5.600 3.708 3.052 4.189 . 0 0 "[ . 1 . 2]" 1
200 1 19 LEU QD 1 30 TRP HB2 4.000 . 7.400 3.936 3.160 4.411 . 0 0 "[ . 1 . 2]" 1
201 1 19 LEU QD 1 30 TRP HB3 3.000 . 5.900 2.680 1.801 3.196 . 0 0 "[ . 1 . 2]" 1
202 1 19 LEU QD 1 30 TRP HD1 4.000 . 8.000 4.607 3.967 5.180 . 0 0 "[ . 1 . 2]" 1
203 1 19 LEU QD 1 30 TRP HE3 4.000 . 8.000 1.985 1.602 2.438 0.198 1 0 "[ . 1 . 2]" 1
204 1 19 LEU HA 1 31 ASP H 4.000 . 5.000 4.446 4.264 4.748 . 0 0 "[ . 1 . 2]" 1
205 1 19 LEU QD 1 31 ASP H 4.000 . 7.900 5.289 4.577 5.757 . 0 0 "[ . 1 . 2]" 1
206 1 20 ALA HA 1 21 CYS H 2.500 . 2.700 2.253 2.224 2.294 . 0 0 "[ . 1 . 2]" 1
207 1 20 ALA HA 1 21 CYS HB2 4.000 . 5.000 4.506 4.441 4.597 . 0 0 "[ . 1 . 2]" 1
208 1 20 ALA HA 1 21 CYS HB3 4.000 . 6.000 4.611 4.538 4.648 . 0 0 "[ . 1 . 2]" 1
209 1 20 ALA MB 1 21 CYS H 3.000 . 5.000 3.528 3.457 3.607 . 0 0 "[ . 1 . 2]" 1
210 1 20 ALA MB 1 31 ASP HA 4.000 . 6.500 5.314 5.232 5.377 . 0 0 "[ . 1 . 2]" 1
211 1 20 ALA MB 1 31 ASP QB 3.000 . 6.000 4.042 3.526 4.321 . 0 0 "[ . 1 . 2]" 1
212 1 21 CYS HA 1 22 ARG H 2.500 . 2.700 2.255 2.206 2.346 . 0 0 "[ . 1 . 2]" 1
213 1 21 CYS HB2 1 22 ARG H 4.000 . 5.000 4.545 4.328 4.652 . 0 0 "[ . 1 . 2]" 1
214 1 21 CYS HB3 1 22 ARG H 4.000 . 5.000 4.369 4.126 4.463 . 0 0 "[ . 1 . 2]" 1
215 1 21 CYS HA 1 29 ALA H 3.000 . 3.500 3.529 3.452 3.569 0.069 16 0 "[ . 1 . 2]" 1
216 1 21 CYS HA 1 28 CYS H 4.000 . 5.000 3.744 3.609 3.900 . 0 0 "[ . 1 . 2]" 1
217 1 21 CYS H 1 28 CYS HA 3.000 . 3.500 3.355 3.150 3.499 . 0 0 "[ . 1 . 2]" 1
218 1 22 ARG HA 1 23 SER H 2.500 . 2.700 2.218 2.203 2.239 . 0 0 "[ . 1 . 2]" 1
219 1 22 ARG QB 1 23 SER H 3.000 . 5.000 3.415 3.194 3.780 . 0 0 "[ . 1 . 2]" 1
220 1 22 ARG QG 1 23 SER H 4.000 . 6.000 3.679 2.701 4.493 . 0 0 "[ . 1 . 2]" 1
221 1 22 ARG QB 1 24 ASP H 4.000 . 6.000 2.617 2.310 3.168 . 0 0 "[ . 1 . 2]" 1
222 1 22 ARG QG 1 24 ASP H 4.000 . 6.000 3.944 1.988 4.909 . 0 0 "[ . 1 . 2]" 1
223 1 22 ARG H 1 27 TYR H 3.000 . 3.500 2.939 2.334 3.449 . 0 0 "[ . 1 . 2]" 1
224 1 22 ARG QB 1 27 TYR H 4.000 . 6.000 3.279 3.026 3.616 . 0 0 "[ . 1 . 2]" 1
225 1 22 ARG QB 1 27 TYR QD 2.500 . 6.100 3.255 3.006 3.476 . 0 0 "[ . 1 . 2]" 1
226 1 22 ARG QB 1 27 TYR QE 2.500 . 6.100 2.387 1.851 2.780 . 0 0 "[ . 1 . 2]" 1
227 1 22 ARG QG 1 27 TYR H 4.000 . 7.000 5.044 4.288 5.546 . 0 0 "[ . 1 . 2]" 1
228 1 22 ARG QG 1 27 TYR QD 4.000 . 9.400 4.596 3.611 5.151 . 0 0 "[ . 1 . 2]" 1
229 1 22 ARG QG 1 27 TYR QE 4.000 . 8.400 3.288 2.563 4.117 . 0 0 "[ . 1 . 2]" 1
230 1 22 ARG H 1 28 CYS HA 3.000 . 3.500 3.174 2.910 3.436 . 0 0 "[ . 1 . 2]" 1
231 1 22 ARG H 1 29 ALA H 4.000 . 5.000 3.793 3.400 4.487 . 0 0 "[ . 1 . 2]" 1
232 1 23 SER H 1 24 ASP H 3.000 . 3.500 2.688 2.615 2.755 . 0 0 "[ . 1 . 2]" 1
233 1 23 SER HA 1 24 ASP H 3.000 . 3.500 3.445 3.385 3.507 0.007 2 0 "[ . 1 . 2]" 1
234 1 23 SER QB 1 24 ASP H 3.000 . 4.500 3.180 2.861 3.764 . 0 0 "[ . 1 . 2]" 1
235 1 23 SER HA 1 26 LYS QD 4.000 . 7.000 4.333 2.143 5.587 . 0 0 "[ . 1 . 2]" 1
236 1 24 ASP H 1 25 GLY H 4.000 . 5.000 3.745 3.555 4.048 . 0 0 "[ . 1 . 2]" 1
237 1 24 ASP HA 1 25 GLY H 2.500 . 2.700 2.557 2.380 2.668 . 0 0 "[ . 1 . 2]" 1
238 1 24 ASP QB 1 25 GLY H 4.000 . 7.000 3.959 3.875 4.057 . 0 0 "[ . 1 . 2]" 1
239 1 25 GLY H 1 26 LYS H 3.000 . 3.500 2.017 1.866 2.266 . 0 0 "[ . 1 . 2]" 1
240 1 25 GLY QA 1 26 LYS H 3.000 . 4.500 2.929 2.848 2.941 . 0 0 "[ . 1 . 2]" 1
241 1 25 GLY QA 1 27 TYR QD 3.000 . 6.900 2.552 2.166 3.109 . 0 0 "[ . 1 . 2]" 1
242 1 25 GLY QA 1 27 TYR QE 3.000 . 6.900 3.699 2.923 4.417 . 0 0 "[ . 1 . 2]" 1
243 1 26 LYS H 1 27 TYR H 3.000 . 3.500 3.153 3.023 3.440 . 0 0 "[ . 1 . 2]" 1
244 1 26 LYS HA 1 27 TYR H 2.500 . 2.700 2.606 2.555 2.683 . 0 0 "[ . 1 . 2]" 1
245 1 26 LYS QB 1 27 TYR H 4.000 . 7.000 3.939 3.926 4.009 . 0 0 "[ . 1 . 2]" 1
246 1 26 LYS QG 1 27 TYR H 4.000 . 7.000 4.451 4.153 4.809 . 0 0 "[ . 1 . 2]" 1
247 1 27 TYR H 1 28 CYS H 4.000 . 6.000 4.384 4.342 4.462 . 0 0 "[ . 1 . 2]" 1
248 1 27 TYR HA 1 28 CYS H 2.500 . 2.700 2.251 2.216 2.291 . 0 0 "[ . 1 . 2]" 1
249 1 27 TYR HB2 1 28 CYS H 3.000 . 3.500 3.262 3.082 3.385 . 0 0 "[ . 1 . 2]" 1
250 1 27 TYR HB3 1 28 CYS H 4.000 . 5.000 4.313 4.215 4.384 . 0 0 "[ . 1 . 2]" 1
251 1 27 TYR QD 1 28 CYS H 3.000 . 5.900 3.746 3.416 4.127 . 0 0 "[ . 1 . 2]" 1
252 1 28 CYS HA 1 29 ALA H 2.500 . 2.700 2.187 2.169 2.203 . 0 0 "[ . 1 . 2]" 1
253 1 28 CYS HB3 1 29 ALA H 3.000 . 3.500 3.458 3.303 3.532 0.032 1 0 "[ . 1 . 2]" 1
254 1 28 CYS HB2 1 29 ALA H 4.000 . 5.000 4.371 4.281 4.410 . 0 0 "[ . 1 . 2]" 1
255 1 29 ALA HA 1 30 TRP H 2.500 . 2.700 2.244 2.218 2.260 . 0 0 "[ . 1 . 2]" 1
256 1 29 ALA HA 1 30 TRP HE1 4.000 . 6.000 6.008 5.779 6.067 0.067 2 0 "[ . 1 . 2]" 1
257 1 29 ALA MB 1 30 TRP H 3.000 . 5.000 3.279 3.229 3.353 . 0 0 "[ . 1 . 2]" 1
258 1 30 TRP H 1 31 ASP H 4.000 . 6.000 4.640 4.605 4.656 . 0 0 "[ . 1 . 2]" 1
259 1 30 TRP HA 1 31 ASP H 2.500 . 2.700 2.456 2.409 2.557 . 0 0 "[ . 1 . 2]" 1
260 1 30 TRP HB3 1 31 ASP H 4.000 . 5.000 3.823 3.688 3.927 . 0 0 "[ . 1 . 2]" 1
261 1 30 TRP HB2 1 31 ASP H 4.000 . 5.000 2.520 2.311 2.670 . 0 0 "[ . 1 . 2]" 1
262 1 30 TRP HD1 1 31 ASP H 3.000 . 3.500 3.473 3.265 3.513 0.013 4 0 "[ . 1 . 2]" 1
263 1 30 TRP HE1 1 31 ASP H 4.000 . 6.000 5.989 5.784 6.041 0.041 16 0 "[ . 1 . 2]" 1
264 1 30 TRP HD1 1 32 GLY H 4.000 . 5.000 2.548 1.856 3.547 . 0 0 "[ . 1 . 2]" 1
265 1 30 TRP HE1 1 32 GLY H 4.000 . 5.000 4.350 3.622 5.024 0.024 12 0 "[ . 1 . 2]" 1
266 1 31 ASP H 1 32 GLY H 4.000 . 5.000 3.241 2.230 4.517 . 0 0 "[ . 1 . 2]" 1
267 1 31 ASP HA 1 32 GLY H 4.000 . 5.000 2.790 2.210 3.477 . 0 0 "[ . 1 . 2]" 1
268 1 32 GLY H 1 33 THR H 4.000 . 5.000 3.940 2.111 4.684 . 0 0 "[ . 1 . 2]" 1
269 1 32 GLY QA 1 33 THR H 4.000 . 6.000 2.325 2.162 2.928 . 0 0 "[ . 1 . 2]" 1
270 1 33 THR H 1 34 PHE QD 4.000 . 7.400 5.396 2.689 6.873 . 0 0 "[ . 1 . 2]" 1
271 1 33 THR HA 1 34 PHE H 3.000 . 3.500 3.202 2.443 3.574 0.074 8 0 "[ . 1 . 2]" 1
272 1 33 THR HB 1 34 PHE H 3.000 . 3.500 2.454 1.870 3.490 . 0 0 "[ . 1 . 2]" 1
273 1 33 THR MG 1 34 PHE H 3.000 . 5.000 3.052 1.935 4.180 . 0 0 "[ . 1 . 2]" 1
274 1 33 THR MG 1 34 PHE QD 4.000 . 8.900 4.925 2.480 6.426 . 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 136
_Distance_constraint_stats_list.Viol_count 146
_Distance_constraint_stats_list.Viol_total 230.475
_Distance_constraint_stats_list.Viol_max 0.173
_Distance_constraint_stats_list.Viol_rms 0.0213
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0042
_Distance_constraint_stats_list.Viol_average_violations_only 0.0789
_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 2 CYS 0.048 0.048 11 0 "[ . 1 . 2]"
1 3 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 LEU 0.858 0.131 18 0 "[ . 1 . 2]"
1 6 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 CYS 2.802 0.173 12 0 "[ . 1 . 2]"
1 10 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 CYS 0.066 0.016 18 0 "[ . 1 . 2]"
1 17 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 LEU 0.922 0.102 6 0 "[ . 1 . 2]"
1 20 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 CYS 1.861 0.111 14 0 "[ . 1 . 2]"
1 22 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 23 SER 2.794 0.166 15 0 "[ . 1 . 2]"
1 24 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 26 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 27 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 CYS 0.178 0.028 12 0 "[ . 1 . 2]"
1 29 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 30 TRP 1.864 0.103 2 0 "[ . 1 . 2]"
1 31 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 32 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 33 THR 0.132 0.084 15 0 "[ . 1 . 2]"
1 34 PHE 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 2 CYS H 1 2 CYS HA 3.000 . 3.500 2.897 2.382 3.004 . 0 0 "[ . 1 . 2]" 2
2 1 2 CYS H 1 2 CYS HB3 3.000 . 3.500 3.200 2.487 3.548 0.048 11 0 "[ . 1 . 2]" 2
3 1 2 CYS H 1 2 CYS HB2 4.000 . 5.000 3.781 3.530 3.957 . 0 0 "[ . 1 . 2]" 2
4 1 2 CYS HA 1 2 CYS HB3 2.500 . 2.700 2.404 2.373 2.439 . 0 0 "[ . 1 . 2]" 2
5 1 2 CYS HA 1 2 CYS HB2 2.500 . 2.700 2.540 2.492 2.570 . 0 0 "[ . 1 . 2]" 2
6 1 3 ARG H 1 3 ARG QG 3.000 . 4.500 3.810 3.097 4.124 . 0 0 "[ . 1 . 2]" 2
7 1 3 ARG H 1 3 ARG QB 2.500 . 3.700 2.300 2.096 2.525 . 0 0 "[ . 1 . 2]" 2
8 1 3 ARG H 1 3 ARG QD 4.000 . 6.000 4.039 3.069 4.782 . 0 0 "[ . 1 . 2]" 2
9 1 3 ARG HA 1 3 ARG QD 3.000 . 4.500 3.047 1.863 4.017 . 0 0 "[ . 1 . 2]" 2
10 1 3 ARG QB 1 3 ARG QD 3.000 . 5.500 2.122 1.907 2.406 . 0 0 "[ . 1 . 2]" 2
11 1 4 TYR H 1 4 TYR HA 3.000 . 3.500 2.960 2.887 3.003 . 0 0 "[ . 1 . 2]" 2
12 1 4 TYR H 1 4 TYR QB 3.000 . 4.100 2.361 2.090 2.620 . 0 0 "[ . 1 . 2]" 2
13 1 4 TYR H 1 4 TYR QD 4.000 . 7.400 2.652 1.879 3.280 . 0 0 "[ . 1 . 2]" 2
14 1 4 TYR HA 1 4 TYR QD 3.000 . 5.900 2.484 1.950 3.090 . 0 0 "[ . 1 . 2]" 2
15 1 4 TYR HA 1 4 TYR QE 4.000 . 7.600 4.449 4.131 4.836 . 0 0 "[ . 1 . 2]" 2
16 1 4 TYR QB 1 4 TYR QE 4.000 . 9.400 3.977 3.961 4.016 . 0 0 "[ . 1 . 2]" 2
17 1 5 LEU H 1 5 LEU HA 3.000 . 3.500 2.740 2.680 2.794 . 0 0 "[ . 1 . 2]" 2
18 1 5 LEU H 1 5 LEU HB2 2.500 . 2.700 2.238 2.120 2.524 . 0 0 "[ . 1 . 2]" 2
19 1 5 LEU H 1 5 LEU HB3 3.000 . 3.500 3.510 3.464 3.560 0.060 7 0 "[ . 1 . 2]" 2
20 1 5 LEU H 1 5 LEU HG 4.000 . 6.000 2.751 2.342 3.752 . 0 0 "[ . 1 . 2]" 2
21 1 5 LEU H 1 5 LEU QD 4.000 . 8.900 2.625 1.788 3.220 0.012 19 0 "[ . 1 . 2]" 2
22 1 5 LEU HA 1 5 LEU HG 4.000 . 5.000 2.346 2.033 3.556 . 0 0 "[ . 1 . 2]" 2
23 1 5 LEU HA 1 5 LEU QD 3.000 . 5.700 2.482 1.808 2.946 . 0 0 "[ . 1 . 2]" 2
24 1 5 LEU HB2 1 5 LEU HG 3.000 . 3.500 2.724 2.456 2.975 . 0 0 "[ . 1 . 2]" 2
25 1 5 LEU HB3 1 5 LEU HG 3.000 . 3.500 2.891 2.473 3.028 . 0 0 "[ . 1 . 2]" 2
26 1 5 LEU QB 1 5 LEU QD 2.500 . 6.200 1.830 1.669 2.056 0.131 18 0 "[ . 1 . 2]" 2
27 1 6 PHE H 1 6 PHE HA 2.500 . 2.700 2.364 2.349 2.376 . 0 0 "[ . 1 . 2]" 2
28 1 6 PHE HA 1 6 PHE QB 2.500 . 3.300 2.341 2.313 2.402 . 0 0 "[ . 1 . 2]" 2
29 1 6 PHE HA 1 6 PHE QD 3.000 . 5.900 2.279 1.954 2.922 . 0 0 "[ . 1 . 2]" 2
30 1 6 PHE HA 1 6 PHE QE 4.000 . 7.400 4.390 4.263 4.513 . 0 0 "[ . 1 . 2]" 2
31 1 7 GLY H 1 7 GLY QA 2.500 . 3.300 2.273 2.248 2.303 . 0 0 "[ . 1 . 2]" 2
32 1 8 GLY H 1 8 GLY QA 2.500 . 3.300 2.239 2.238 2.244 . 0 0 "[ . 1 . 2]" 2
33 1 9 CYS H 1 9 CYS HA 3.000 . 3.500 3.001 2.997 3.004 . 0 0 "[ . 1 . 2]" 2
34 1 9 CYS H 1 9 CYS HB3 2.500 . 2.700 2.840 2.807 2.873 0.173 12 0 "[ . 1 . 2]" 2
35 1 9 CYS H 1 9 CYS HB2 4.000 . 5.000 3.722 3.682 3.763 . 0 0 "[ . 1 . 2]" 2
36 1 9 CYS HA 1 9 CYS HB3 2.500 . 2.700 2.496 2.460 2.533 . 0 0 "[ . 1 . 2]" 2
37 1 9 CYS HA 1 9 CYS HB2 2.500 . 2.700 2.403 2.367 2.433 . 0 0 "[ . 1 . 2]" 2
38 1 10 LYS H 1 10 LYS HA 3.000 . 3.500 2.999 2.997 3.000 . 0 0 "[ . 1 . 2]" 2
39 1 10 LYS H 1 10 LYS QG 4.000 . 6.000 3.800 2.419 4.083 . 0 0 "[ . 1 . 2]" 2
40 1 10 LYS H 1 10 LYS QB 2.500 . 3.700 2.370 2.238 2.554 . 0 0 "[ . 1 . 2]" 2
41 1 10 LYS HA 1 10 LYS QB 2.500 . 3.700 2.438 2.304 2.552 . 0 0 "[ . 1 . 2]" 2
42 1 10 LYS HA 1 10 LYS QD 4.000 . 6.000 3.815 3.158 4.121 . 0 0 "[ . 1 . 2]" 2
43 1 11 THR H 1 11 THR HA 3.000 . 3.500 2.966 2.942 2.987 . 0 0 "[ . 1 . 2]" 2
44 1 11 THR H 1 11 THR MG 3.000 . 5.000 3.399 2.852 3.658 . 0 0 "[ . 1 . 2]" 2
45 1 11 THR HA 1 11 THR MG 2.500 . 3.800 2.121 1.962 2.369 . 0 0 "[ . 1 . 2]" 2
46 1 12 THR H 1 12 THR HA 3.000 . 3.500 2.880 2.865 2.893 . 0 0 "[ . 1 . 2]" 2
47 1 12 THR H 1 12 THR MG 3.000 . 5.000 3.459 2.965 3.711 . 0 0 "[ . 1 . 2]" 2
48 1 12 THR HA 1 12 THR MG 3.000 . 4.700 2.175 1.893 2.485 . 0 0 "[ . 1 . 2]" 2
49 1 13 ALA H 1 13 ALA HA 3.000 . 3.500 2.887 2.850 2.902 . 0 0 "[ . 1 . 2]" 2
50 1 13 ALA H 1 13 ALA MB 2.500 . 4.500 2.054 1.914 2.158 . 0 0 "[ . 1 . 2]" 2
51 1 14 ASP H 1 14 ASP HA 3.000 . 3.500 2.943 2.892 2.968 . 0 0 "[ . 1 . 2]" 2
52 1 14 ASP H 1 14 ASP QB 2.500 . 3.700 2.048 1.965 2.219 . 0 0 "[ . 1 . 2]" 2
53 1 14 ASP HA 1 14 ASP QB 2.500 . 3.300 2.518 2.390 2.549 . 0 0 "[ . 1 . 2]" 2
54 1 15 CYS H 1 15 CYS HA 3.000 . 3.500 2.991 2.965 3.004 . 0 0 "[ . 1 . 2]" 2
55 1 15 CYS H 1 15 CYS QB 3.000 . 4.100 2.761 2.647 2.809 . 0 0 "[ . 1 . 2]" 2
56 1 15 CYS HA 1 15 CYS QB 2.500 . 3.300 2.241 2.232 2.268 . 0 0 "[ . 1 . 2]" 2
57 1 16 CYS H 1 16 CYS HA 3.000 . 3.500 2.907 2.899 2.917 . 0 0 "[ . 1 . 2]" 2
58 1 16 CYS H 1 16 CYS HB2 2.500 . 2.700 2.202 2.161 2.283 . 0 0 "[ . 1 . 2]" 2
59 1 16 CYS H 1 16 CYS HB3 3.000 . 3.500 3.500 3.485 3.516 0.016 18 0 "[ . 1 . 2]" 2
60 1 16 CYS HA 1 16 CYS HB2 3.000 . 3.500 3.029 3.021 3.033 . 0 0 "[ . 1 . 2]" 2
61 1 16 CYS HA 1 16 CYS HB3 2.500 . 2.700 2.582 2.526 2.613 . 0 0 "[ . 1 . 2]" 2
62 1 17 LYS H 1 17 LYS HA 2.500 . 4.500 2.939 2.930 2.948 . 0 0 "[ . 1 . 2]" 2
63 1 17 LYS H 1 17 LYS QB 2.500 . 3.300 2.229 1.992 2.613 . 0 0 "[ . 1 . 2]" 2
64 1 17 LYS H 1 17 LYS QG 3.000 . 4.500 2.992 1.858 3.933 . 0 0 "[ . 1 . 2]" 2
65 1 17 LYS H 1 17 LYS QD 4.000 . 6.000 3.619 2.115 4.517 . 0 0 "[ . 1 . 2]" 2
66 1 17 LYS HA 1 17 LYS QD 4.000 . 6.000 3.819 2.770 4.343 . 0 0 "[ . 1 . 2]" 2
67 1 18 HIS H 1 18 HIS HA 3.000 . 4.500 2.942 2.933 2.952 . 0 0 "[ . 1 . 2]" 2
68 1 18 HIS QB 1 18 HIS HD2 3.000 . 4.500 2.772 2.686 3.111 . 0 0 "[ . 1 . 2]" 2
69 1 19 LEU H 1 19 LEU HA 3.000 . 3.500 2.915 2.898 2.941 . 0 0 "[ . 1 . 2]" 2
70 1 19 LEU H 1 19 LEU QB 2.500 . 3.700 2.223 2.066 2.414 . 0 0 "[ . 1 . 2]" 2
71 1 19 LEU H 1 19 LEU HG 4.000 . 5.000 3.086 2.330 3.950 . 0 0 "[ . 1 . 2]" 2
72 1 19 LEU H 1 19 LEU QD 4.000 . 7.900 2.056 1.745 2.522 0.055 18 0 "[ . 1 . 2]" 2
73 1 19 LEU HA 1 19 LEU QB 2.500 . 3.300 2.409 2.335 2.469 . 0 0 "[ . 1 . 2]" 2
74 1 19 LEU HA 1 19 LEU HG 3.000 . 3.500 2.746 2.086 3.602 0.102 6 0 "[ . 1 . 2]" 2
75 1 19 LEU HA 1 19 LEU QD 3.000 . 5.700 2.501 1.762 2.978 0.038 19 0 "[ . 1 . 2]" 2
76 1 19 LEU QB 1 19 LEU QD 2.500 . 4.900 1.874 1.729 2.065 0.071 16 0 "[ . 1 . 2]" 2
77 1 20 ALA H 1 20 ALA HA 3.000 . 3.500 2.990 2.972 3.000 . 0 0 "[ . 1 . 2]" 2
78 1 20 ALA H 1 20 ALA MB 2.500 . 3.700 2.407 2.177 2.570 . 0 0 "[ . 1 . 2]" 2
79 1 21 CYS H 1 21 CYS HA 2.500 . 2.700 2.793 2.775 2.811 0.111 14 0 "[ . 1 . 2]" 2
80 1 21 CYS H 1 21 CYS HB2 2.500 . 2.700 2.278 2.209 2.348 . 0 0 "[ . 1 . 2]" 2
81 1 21 CYS H 1 21 CYS HB3 2.500 . 2.700 2.580 2.503 2.664 . 0 0 "[ . 1 . 2]" 2
82 1 21 CYS HA 1 21 CYS HB2 2.500 . 2.700 2.512 2.476 2.540 . 0 0 "[ . 1 . 2]" 2
83 1 21 CYS HA 1 21 CYS HB3 3.000 . 3.500 3.031 3.027 3.035 . 0 0 "[ . 1 . 2]" 2
84 1 22 ARG H 1 22 ARG QB 3.000 . 4.100 2.106 1.950 2.371 . 0 0 "[ . 1 . 2]" 2
85 1 22 ARG H 1 22 ARG QG 3.000 . 4.500 3.277 2.486 4.082 . 0 0 "[ . 1 . 2]" 2
86 1 22 ARG H 1 22 ARG QD 4.000 . 7.000 4.087 2.907 4.723 . 0 0 "[ . 1 . 2]" 2
87 1 22 ARG HA 1 22 ARG QG 3.000 . 4.100 2.186 1.921 2.652 . 0 0 "[ . 1 . 2]" 2
88 1 23 SER H 1 23 SER HA 2.500 . 2.700 2.840 2.814 2.866 0.166 15 0 "[ . 1 . 2]" 2
89 1 23 SER H 1 23 SER QB 3.000 . 4.100 2.211 1.916 2.686 . 0 0 "[ . 1 . 2]" 2
90 1 24 ASP H 1 24 ASP HA 3.000 . 3.500 2.926 2.923 2.928 . 0 0 "[ . 1 . 2]" 2
91 1 24 ASP H 1 24 ASP QB 3.000 . 4.100 2.209 1.965 2.600 . 0 0 "[ . 1 . 2]" 2
92 1 24 ASP HA 1 24 ASP QB 2.500 . 3.300 2.419 2.204 2.552 . 0 0 "[ . 1 . 2]" 2
93 1 25 GLY H 1 25 GLY QA 2.500 . 3.300 2.384 2.340 2.431 . 0 0 "[ . 1 . 2]" 2
94 1 26 LYS H 1 26 LYS HA 2.500 . 2.700 2.371 2.361 2.408 . 0 0 "[ . 1 . 2]" 2
95 1 26 LYS H 1 26 LYS QD 4.000 . 7.000 3.604 2.055 4.712 . 0 0 "[ . 1 . 2]" 2
96 1 26 LYS H 1 26 LYS QG 4.000 . 5.000 2.908 2.110 3.834 . 0 0 "[ . 1 . 2]" 2
97 1 26 LYS HA 1 26 LYS QB 2.500 . 3.300 2.458 2.192 2.544 . 0 0 "[ . 1 . 2]" 2
98 1 26 LYS HA 1 26 LYS QD 4.000 . 6.000 3.459 1.991 4.111 . 0 0 "[ . 1 . 2]" 2
99 1 27 TYR H 1 27 TYR HA 3.000 . 3.500 2.995 2.983 3.002 . 0 0 "[ . 1 . 2]" 2
100 1 27 TYR H 1 27 TYR HB3 3.000 . 3.500 3.026 2.946 3.140 . 0 0 "[ . 1 . 2]" 2
101 1 27 TYR H 1 27 TYR HB2 4.000 . 5.000 3.847 3.802 3.887 . 0 0 "[ . 1 . 2]" 2
102 1 27 TYR H 1 27 TYR QD 4.000 . 7.400 2.496 2.016 2.924 . 0 0 "[ . 1 . 2]" 2
103 1 27 TYR H 1 27 TYR QE 4.000 . 8.400 4.050 3.797 4.285 . 0 0 "[ . 1 . 2]" 2
104 1 27 TYR HA 1 27 TYR HB3 3.000 . 3.500 2.538 2.497 2.590 . 0 0 "[ . 1 . 2]" 2
105 1 27 TYR HA 1 27 TYR HB2 2.500 . 3.300 2.412 2.372 2.445 . 0 0 "[ . 1 . 2]" 2
106 1 27 TYR HA 1 27 TYR QD 3.000 . 5.900 3.686 3.639 3.710 . 0 0 "[ . 1 . 2]" 2
107 1 27 TYR HA 1 27 TYR QE 4.000 . 7.400 5.601 5.584 5.612 . 0 0 "[ . 1 . 2]" 2
108 1 27 TYR HB3 1 27 TYR QD 2.500 . 4.700 2.411 2.317 2.528 . 0 0 "[ . 1 . 2]" 2
109 1 27 TYR HB2 1 27 TYR QD 2.500 . 4.700 2.425 2.330 2.550 . 0 0 "[ . 1 . 2]" 2
110 1 27 TYR HB2 1 27 TYR QE 4.000 . 5.000 4.450 4.422 4.486 . 0 0 "[ . 1 . 2]" 2
111 1 28 CYS H 1 28 CYS HA 3.000 . 3.500 2.936 2.915 2.957 . 0 0 "[ . 1 . 2]" 2
112 1 28 CYS H 1 28 CYS HB3 3.000 . 3.500 3.507 3.484 3.528 0.028 12 0 "[ . 1 . 2]" 2
113 1 28 CYS H 1 28 CYS HB2 2.500 . 2.700 2.189 2.154 2.237 . 0 0 "[ . 1 . 2]" 2
114 1 28 CYS HA 1 28 CYS HB3 2.500 . 2.700 2.582 2.549 2.604 . 0 0 "[ . 1 . 2]" 2
115 1 28 CYS HA 1 28 CYS HB2 3.000 . 3.500 3.017 3.012 3.024 . 0 0 "[ . 1 . 2]" 2
116 1 29 ALA H 1 29 ALA HA 3.000 . 3.500 2.976 2.958 2.991 . 0 0 "[ . 1 . 2]" 2
117 1 29 ALA H 1 29 ALA MB 2.500 . 3.800 2.566 2.472 2.689 . 0 0 "[ . 1 . 2]" 2
118 1 30 TRP H 1 30 TRP HA 3.000 . 3.500 2.918 2.915 2.927 . 0 0 "[ . 1 . 2]" 2
119 1 30 TRP H 1 30 TRP QB 2.500 . 3.300 2.580 2.544 2.623 . 0 0 "[ . 1 . 2]" 2
120 1 30 TRP H 1 30 TRP HD1 4.000 . 5.000 3.474 3.216 3.617 . 0 0 "[ . 1 . 2]" 2
121 1 30 TRP HA 1 30 TRP HD1 4.000 . 5.000 3.939 3.902 3.969 . 0 0 "[ . 1 . 2]" 2
122 1 30 TRP HA 1 30 TRP HE1 4.000 . 6.000 6.093 6.085 6.103 0.103 2 0 "[ . 1 . 2]" 2
123 1 30 TRP HA 1 30 TRP HE3 4.000 . 5.000 4.841 4.780 4.926 . 0 0 "[ . 1 . 2]" 2
124 1 30 TRP HB2 1 30 TRP HE3 4.000 . 5.000 3.780 3.671 3.854 . 0 0 "[ . 1 . 2]" 2
125 1 30 TRP HB3 1 30 TRP HE3 2.500 . 2.700 2.499 2.486 2.518 . 0 0 "[ . 1 . 2]" 2
126 1 31 ASP H 1 31 ASP HA 3.000 . 3.500 2.980 2.944 3.002 . 0 0 "[ . 1 . 2]" 2
127 1 31 ASP H 1 31 ASP QB 3.000 . 4.100 2.322 2.113 2.978 . 0 0 "[ . 1 . 2]" 2
128 1 31 ASP HA 1 31 ASP QB 2.500 . 3.300 2.402 2.199 2.546 . 0 0 "[ . 1 . 2]" 2
129 1 32 GLY H 1 32 GLY QA 2.500 . 3.300 2.321 2.234 2.528 . 0 0 "[ . 1 . 2]" 2
130 1 33 THR H 1 33 THR HA 3.000 . 3.500 2.982 2.938 3.002 . 0 0 "[ . 1 . 2]" 2
131 1 33 THR H 1 33 THR HB 3.000 . 3.500 3.106 2.393 3.584 0.084 15 0 "[ . 1 . 2]" 2
132 1 33 THR H 1 33 THR MG 3.000 . 5.000 3.422 1.870 3.963 . 0 0 "[ . 1 . 2]" 2
133 1 33 THR HA 1 33 THR MG 2.500 . 4.200 2.256 1.913 3.196 . 0 0 "[ . 1 . 2]" 2
134 1 34 PHE H 1 34 PHE HA 3.000 . 3.500 2.830 2.365 3.003 . 0 0 "[ . 1 . 2]" 2
135 1 34 PHE H 1 34 PHE QD 4.000 . 7.400 3.647 2.004 4.483 . 0 0 "[ . 1 . 2]" 2
136 1 34 PHE HA 1 34 PHE QD 4.000 . 7.400 2.637 1.863 3.700 . 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 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 2 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 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 2 CYS SG 1 16 CYS SG 2.020 . 2.040 2.020 2.018 2.022 . 0 0 "[ . 1 . 2]" 3
2 1 2 CYS CB 1 16 CYS SG 2.990 2.490 3.490 3.018 3.011 3.028 . 0 0 "[ . 1 . 2]" 3
3 1 2 CYS SG 1 16 CYS CB 2.990 2.490 3.490 3.046 3.032 3.057 . 0 0 "[ . 1 . 2]" 3
4 1 9 CYS SG 1 21 CYS SG 2.020 . 2.040 2.020 2.018 2.022 . 0 0 "[ . 1 . 2]" 3
5 1 9 CYS CB 1 21 CYS SG 2.990 2.490 3.490 3.037 3.030 3.042 . 0 0 "[ . 1 . 2]" 3
6 1 9 CYS SG 1 21 CYS CB 2.990 2.490 3.490 3.030 3.021 3.038 . 0 0 "[ . 1 . 2]" 3
7 1 15 CYS SG 1 28 CYS SG 2.020 . 2.040 2.017 2.015 2.019 . 0 0 "[ . 1 . 2]" 3
8 1 15 CYS CB 1 28 CYS SG 2.990 2.490 3.490 3.021 3.007 3.035 . 0 0 "[ . 1 . 2]" 3
9 1 15 CYS SG 1 28 CYS CB 2.990 2.490 3.490 3.035 3.024 3.048 . 0 0 "[ . 1 . 2]" 3
stop_
save_
save_distance_constraint_statistics_4
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 4
_Distance_constraint_stats_list.Constraint_count 14
_Distance_constraint_stats_list.Viol_count 114
_Distance_constraint_stats_list.Viol_total 74.736
_Distance_constraint_stats_list.Viol_max 0.091
_Distance_constraint_stats_list.Viol_rms 0.0215
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0133
_Distance_constraint_stats_list.Viol_average_violations_only 0.0328
_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 7 GLY 0.335 0.044 5 0 "[ . 1 . 2]"
1 9 CYS 0.095 0.021 14 0 "[ . 1 . 2]"
1 12 THR 0.210 0.038 20 0 "[ . 1 . 2]"
1 15 CYS 0.210 0.038 20 0 "[ . 1 . 2]"
1 20 ALA 1.025 0.060 15 0 "[ . 1 . 2]"
1 22 ARG 2.072 0.091 8 0 "[ . 1 . 2]"
1 26 LYS 0.095 0.021 14 0 "[ . 1 . 2]"
1 27 TYR 2.072 0.091 8 0 "[ . 1 . 2]"
1 28 CYS 0.335 0.044 5 0 "[ . 1 . 2]"
1 29 ALA 1.025 0.060 15 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 7 GLY O 1 28 CYS H 2.000 . 2.300 2.286 2.148 2.344 0.044 5 0 "[ . 1 . 2]" 4
2 1 7 GLY O 1 28 CYS N 3.000 2.800 3.300 3.180 3.017 3.278 . 0 0 "[ . 1 . 2]" 4
3 1 9 CYS H 1 26 LYS O 2.000 . 2.300 2.265 2.118 2.321 0.021 14 0 "[ . 1 . 2]" 4
4 1 9 CYS N 1 26 LYS O 3.000 2.800 3.300 3.188 3.032 3.276 . 0 0 "[ . 1 . 2]" 4
5 1 20 ALA H 1 29 ALA O 2.000 . 2.300 2.031 1.830 2.311 0.011 19 0 "[ . 1 . 2]" 4
6 1 20 ALA N 1 29 ALA O 3.000 2.800 3.300 2.810 2.762 2.953 0.038 1 0 "[ . 1 . 2]" 4
7 1 12 THR O 1 15 CYS H 2.000 . 2.300 2.280 2.046 2.338 0.038 20 0 "[ . 1 . 2]" 4
8 1 12 THR O 1 15 CYS N 3.000 2.800 3.300 3.229 3.003 3.297 . 0 0 "[ . 1 . 2]" 4
9 1 20 ALA O 1 29 ALA H 2.000 . 2.300 2.337 2.316 2.360 0.060 15 0 "[ . 1 . 2]" 4
10 1 20 ALA O 1 29 ALA N 3.000 2.800 3.300 3.282 3.238 3.311 0.011 15 0 "[ . 1 . 2]" 4
11 1 22 ARG O 1 27 TYR H 2.000 . 2.300 2.366 2.334 2.391 0.091 8 0 "[ . 1 . 2]" 4
12 1 22 ARG O 1 27 TYR N 3.000 2.800 3.300 3.271 3.238 3.303 0.003 8 0 "[ . 1 . 2]" 4
13 1 22 ARG H 1 27 TYR O 2.000 . 2.300 1.854 1.779 1.989 0.021 20 0 "[ . 1 . 2]" 4
14 1 22 ARG N 1 27 TYR O 3.000 2.800 3.300 2.765 2.727 2.803 0.073 20 0 "[ . 1 . 2]" 4
stop_
save_
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