Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
415899 | 2dez RC | 7006 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2dez
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 192
_Distance_constraint_stats_list.Viol_count 451
_Distance_constraint_stats_list.Viol_total 774.646
_Distance_constraint_stats_list.Viol_max 0.379
_Distance_constraint_stats_list.Viol_rms 0.0399
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0101
_Distance_constraint_stats_list.Viol_average_violations_only 0.0859
_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 PRO 0.850 0.244 3 0 "[ . 1 . 2]"
1 3 ILE 3.795 0.334 17 0 "[ . 1 . 2]"
1 4 LYS 3.364 0.334 17 0 "[ . 1 . 2]"
1 5 PRO 1.031 0.379 1 0 "[ . 1 . 2]"
1 6 GLU 0.379 0.379 1 0 "[ . 1 . 2]"
1 7 ALA 0.693 0.120 2 0 "[ . 1 . 2]"
1 8 PRO 0.549 0.097 9 0 "[ . 1 . 2]"
1 9 GLY 2.038 0.203 3 0 "[ . 1 . 2]"
1 10 GLU 1.948 0.203 3 0 "[ . 1 . 2]"
1 11 ASP 0.211 0.140 7 0 "[ . 1 . 2]"
1 12 ALA 1.155 0.172 5 0 "[ . 1 . 2]"
1 13 SER 0.162 0.096 6 0 "[ . 1 . 2]"
1 14 PRO 0.865 0.214 8 0 "[ . 1 . 2]"
1 15 GLU 1.330 0.180 10 0 "[ . 1 . 2]"
1 16 GLU 4.467 0.268 12 0 "[ . 1 . 2]"
1 17 LEU 3.241 0.214 8 0 "[ . 1 . 2]"
1 18 ASN 0.118 0.062 20 0 "[ . 1 . 2]"
1 19 ARG 5.217 0.268 12 0 "[ . 1 . 2]"
1 20 TYR 3.667 0.143 8 0 "[ . 1 . 2]"
1 21 TYR 6.765 0.292 3 0 "[ . 1 . 2]"
1 22 ALA 4.050 0.292 3 0 "[ . 1 . 2]"
1 23 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 LEU 8.892 0.362 10 0 "[ . 1 . 2]"
1 25 ARG 0.711 0.089 15 0 "[ . 1 . 2]"
1 26 HIS 0.576 0.079 4 0 "[ . 1 . 2]"
1 27 TYR 3.934 0.313 13 0 "[ . 1 . 2]"
1 28 LEU 8.179 0.362 10 0 "[ . 1 . 2]"
1 29 ASN 0.711 0.217 6 0 "[ . 1 . 2]"
1 30 LEU 1.696 0.309 12 0 "[ . 1 . 2]"
1 31 VAL 0.949 0.208 14 0 "[ . 1 . 2]"
1 32 THR 0.787 0.217 6 0 "[ . 1 . 2]"
1 33 ARG 1.930 0.309 12 0 "[ . 1 . 2]"
1 34 GLN 0.849 0.208 14 0 "[ . 1 . 2]"
1 35 ARG 0.941 0.192 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 2 PRO HA 1 3 ILE H 2.400 . 3.200 2.558 2.154 3.444 0.244 3 0 "[ . 1 . 2]" 1
2 1 2 PRO QB 1 27 TYR QD 4.000 . 5.000 3.151 1.889 4.604 . 0 0 "[ . 1 . 2]" 1
3 1 2 PRO QB 1 27 TYR QE 4.000 . 4.300 3.084 1.783 4.348 0.048 16 0 "[ . 1 . 2]" 1
4 1 2 PRO QG 1 27 TYR QD 4.000 . 4.300 3.820 2.961 4.391 0.091 7 0 "[ . 1 . 2]" 1
5 1 2 PRO QG 1 27 TYR QE 4.000 . 4.700 3.758 2.169 4.737 0.037 17 0 "[ . 1 . 2]" 1
6 1 3 ILE H 1 3 ILE HB 3.000 . 3.700 3.102 2.547 3.859 0.159 18 0 "[ . 1 . 2]" 1
7 1 3 ILE H 1 3 ILE QG 4.000 . 4.600 3.706 2.016 4.165 . 0 0 "[ . 1 . 2]" 1
8 1 3 ILE H 1 4 LYS H 3.000 . 3.600 2.837 1.793 3.756 0.156 12 0 "[ . 1 . 2]" 1
9 1 3 ILE HA 1 4 LYS H 3.000 . 3.500 3.461 3.109 3.578 0.078 5 0 "[ . 1 . 2]" 1
10 1 3 ILE QG 1 4 LYS QB 4.000 . 4.100 3.220 2.167 4.297 0.197 2 0 "[ . 1 . 2]" 1
11 1 3 ILE MG 1 4 LYS H 3.000 . 3.500 2.414 1.766 3.834 0.334 17 0 "[ . 1 . 2]" 1
12 1 3 ILE MG 1 27 TYR QD 4.000 . 5.000 4.451 2.576 5.313 0.313 13 0 "[ . 1 . 2]" 1
13 1 3 ILE MG 1 27 TYR QE 4.000 . 5.500 3.895 2.135 4.921 . 0 0 "[ . 1 . 2]" 1
14 1 4 LYS H 1 27 TYR QE 4.000 . 5.000 3.961 1.771 5.106 0.106 12 0 "[ . 1 . 2]" 1
15 1 4 LYS HA 1 27 TYR QD 4.000 . 5.000 4.261 2.780 5.199 0.199 1 0 "[ . 1 . 2]" 1
16 1 4 LYS HA 1 27 TYR QE 4.000 . 4.600 3.673 2.239 4.773 0.173 19 0 "[ . 1 . 2]" 1
17 1 4 LYS QB 1 27 TYR QE 4.000 . 5.000 4.234 2.572 5.147 0.147 17 0 "[ . 1 . 2]" 1
18 1 4 LYS QG 1 27 TYR QE 4.000 . 5.000 4.248 2.717 5.062 0.062 7 0 "[ . 1 . 2]" 1
19 1 5 PRO HA 1 6 GLU H 2.400 . 3.000 2.327 2.139 3.379 0.379 1 0 "[ . 1 . 2]" 1
20 1 5 PRO QB 1 20 TYR QD 4.000 . 4.400 2.431 1.760 3.826 0.040 7 0 "[ . 1 . 2]" 1
21 1 5 PRO QB 1 20 TYR QE 4.000 . 4.100 3.466 2.012 4.154 0.054 8 0 "[ . 1 . 2]" 1
22 1 5 PRO QD 1 27 TYR QD 4.000 . 5.000 3.393 1.975 4.780 . 0 0 "[ . 1 . 2]" 1
23 1 5 PRO QG 1 20 TYR QE 4.000 . 4.600 4.218 3.163 4.692 0.092 19 0 "[ . 1 . 2]" 1
24 1 5 PRO QG 1 24 LEU HA 4.000 . 4.700 3.255 1.778 4.817 0.117 20 0 "[ . 1 . 2]" 1
25 1 6 GLU H 1 6 GLU QG 4.000 . 5.000 2.973 1.801 4.148 . 0 0 "[ . 1 . 2]" 1
26 1 7 ALA H 1 20 TYR QE 4.000 . 5.000 4.429 2.875 5.042 0.042 18 0 "[ . 1 . 2]" 1
27 1 7 ALA HA 1 20 TYR QE 4.000 . 5.000 3.338 2.609 4.112 . 0 0 "[ . 1 . 2]" 1
28 1 7 ALA MB 1 20 TYR QE 4.000 . 4.200 3.819 2.207 4.320 0.120 2 0 "[ . 1 . 2]" 1
29 1 8 PRO HA 1 9 GLY QA 4.000 . 4.400 4.083 3.841 4.274 . 0 0 "[ . 1 . 2]" 1
30 1 8 PRO QB 1 12 ALA MB 3.000 . 3.700 2.499 1.783 3.743 0.043 1 0 "[ . 1 . 2]" 1
31 1 8 PRO QB 1 20 TYR QB 4.000 . 4.400 3.994 2.650 4.497 0.097 9 0 "[ . 1 . 2]" 1
32 1 8 PRO QD 1 20 TYR QD 4.000 . 4.900 3.282 2.796 4.824 . 0 0 "[ . 1 . 2]" 1
33 1 8 PRO QD 1 20 TYR QE 4.000 . 4.700 3.247 1.791 4.279 0.009 8 0 "[ . 1 . 2]" 1
34 1 9 GLY H 1 10 GLU HA 4.000 . 4.500 4.579 4.400 4.703 0.203 3 0 "[ . 1 . 2]" 1
35 1 9 GLY H 1 12 ALA MB 4.000 . 4.700 4.248 2.772 4.801 0.101 2 0 "[ . 1 . 2]" 1
36 1 9 GLY QA 1 11 ASP H 4.000 . 4.900 3.814 2.880 4.921 0.021 5 0 "[ . 1 . 2]" 1
37 1 10 GLU H 1 10 GLU QG 4.000 . 4.100 3.212 1.737 4.143 0.063 18 0 "[ . 1 . 2]" 1
38 1 11 ASP H 1 12 ALA H 3.000 . 3.700 2.870 1.923 3.840 0.140 7 0 "[ . 1 . 2]" 1
39 1 11 ASP H 1 12 ALA MB 4.000 . 4.800 4.033 3.036 4.562 . 0 0 "[ . 1 . 2]" 1
40 1 12 ALA MB 1 16 GLU QB 4.000 . 4.200 2.803 1.837 4.224 0.024 19 0 "[ . 1 . 2]" 1
41 1 12 ALA MB 1 17 LEU H 4.000 . 4.200 3.284 2.575 4.247 0.047 16 0 "[ . 1 . 2]" 1
42 1 12 ALA MB 1 17 LEU QB 2.400 . 3.200 2.722 1.803 3.348 0.148 8 0 "[ . 1 . 2]" 1
43 1 12 ALA MB 1 17 LEU QD 3.000 . 3.600 2.965 1.859 3.772 0.172 5 0 "[ . 1 . 2]" 1
44 1 13 SER HA 1 17 LEU H 4.000 . 5.000 4.827 4.344 5.096 0.096 6 0 "[ . 1 . 2]" 1
45 1 14 PRO HA 1 17 LEU H 4.000 . 4.200 4.030 3.631 4.414 0.214 8 0 "[ . 1 . 2]" 1
46 1 14 PRO HA 1 17 LEU QB 4.000 . 4.500 3.477 2.448 4.622 0.122 5 0 "[ . 1 . 2]" 1
47 1 14 PRO HA 1 17 LEU QD 4.000 . 4.500 3.207 1.863 4.453 . 0 0 "[ . 1 . 2]" 1
48 1 14 PRO HA 1 18 ASN H 4.000 . 5.000 3.936 3.217 4.447 . 0 0 "[ . 1 . 2]" 1
49 1 14 PRO QG 1 15 GLU QB 4.000 . 5.100 4.365 3.725 5.117 0.017 5 0 "[ . 1 . 2]" 1
50 1 15 GLU H 1 16 GLU H 4.000 . 5.000 2.677 2.054 3.314 . 0 0 "[ . 1 . 2]" 1
51 1 15 GLU H 1 16 GLU QB 4.000 . 4.700 4.460 3.917 4.880 0.180 10 0 "[ . 1 . 2]" 1
52 1 15 GLU H 1 17 LEU H 4.000 . 4.200 3.972 2.845 4.299 0.099 16 0 "[ . 1 . 2]" 1
53 1 15 GLU HA 1 19 ARG QG 4.000 . 5.000 4.679 3.885 5.170 0.170 15 0 "[ . 1 . 2]" 1
54 1 16 GLU H 1 17 LEU H 3.000 . 3.500 2.559 2.315 2.706 . 0 0 "[ . 1 . 2]" 1
55 1 16 GLU H 1 19 ARG H 4.000 . 4.200 4.386 4.279 4.468 0.268 12 0 "[ . 1 . 2]" 1
56 1 16 GLU HA 1 19 ARG H 4.000 . 5.000 3.292 2.952 3.640 . 0 0 "[ . 1 . 2]" 1
57 1 16 GLU HA 1 19 ARG QB 4.000 . 4.300 2.425 1.813 2.909 . 0 0 "[ . 1 . 2]" 1
58 1 16 GLU HA 1 20 TYR H 4.000 . 4.900 3.994 3.349 4.282 . 0 0 "[ . 1 . 2]" 1
59 1 17 LEU H 1 17 LEU QD 4.000 . 4.300 3.338 2.216 3.752 . 0 0 "[ . 1 . 2]" 1
60 1 17 LEU HA 1 20 TYR H 4.000 . 4.100 3.656 3.373 4.004 . 0 0 "[ . 1 . 2]" 1
61 1 17 LEU HA 1 20 TYR QB 3.000 . 3.900 3.272 2.802 3.918 0.018 8 0 "[ . 1 . 2]" 1
62 1 17 LEU HA 1 20 TYR QD 4.000 . 4.400 2.241 1.808 2.996 . 0 0 "[ . 1 . 2]" 1
63 1 17 LEU HA 1 21 TYR H 4.000 . 4.900 3.898 3.739 4.058 . 0 0 "[ . 1 . 2]" 1
64 1 17 LEU QB 1 20 TYR QB 4.000 . 6.000 5.031 4.333 5.707 . 0 0 "[ . 1 . 2]" 1
65 1 17 LEU QB 1 20 TYR QE 4.000 . 5.000 4.226 3.151 4.943 . 0 0 "[ . 1 . 2]" 1
66 1 17 LEU QB 1 21 TYR QE 4.000 . 5.400 5.468 5.411 5.541 0.141 8 0 "[ . 1 . 2]" 1
67 1 17 LEU QD 1 20 TYR QB 4.000 . 6.400 4.743 3.670 5.404 . 0 0 "[ . 1 . 2]" 1
68 1 17 LEU QD 1 20 TYR QD 4.000 . 4.600 3.383 2.139 3.946 . 0 0 "[ . 1 . 2]" 1
69 1 17 LEU QD 1 20 TYR QE 4.000 . 5.500 2.890 1.884 4.469 . 0 0 "[ . 1 . 2]" 1
70 1 17 LEU QD 1 21 TYR QB 4.000 . 5.300 3.451 2.595 4.487 . 0 0 "[ . 1 . 2]" 1
71 1 17 LEU QD 1 21 TYR QD 4.000 . 5.500 2.720 2.236 3.738 . 0 0 "[ . 1 . 2]" 1
72 1 17 LEU QD 1 21 TYR QE 4.000 . 4.200 3.295 2.782 4.099 . 0 0 "[ . 1 . 2]" 1
73 1 18 ASN H 1 18 ASN QD 4.000 . 4.700 4.281 3.404 4.687 . 0 0 "[ . 1 . 2]" 1
74 1 18 ASN H 1 19 ARG H 3.000 . 3.600 2.631 2.479 2.755 . 0 0 "[ . 1 . 2]" 1
75 1 18 ASN H 1 19 ARG HA 4.000 . 5.400 5.242 5.115 5.350 . 0 0 "[ . 1 . 2]" 1
76 1 18 ASN H 1 20 TYR H 4.000 . 4.700 4.488 4.234 4.700 . 0 0 "[ . 1 . 2]" 1
77 1 18 ASN H 1 21 TYR H 4.000 . 5.500 4.533 4.391 4.649 . 0 0 "[ . 1 . 2]" 1
78 1 18 ASN HA 1 21 TYR H 4.000 . 4.500 3.456 3.193 3.601 . 0 0 "[ . 1 . 2]" 1
79 1 18 ASN HA 1 21 TYR QB 4.000 . 4.300 2.156 1.911 2.481 . 0 0 "[ . 1 . 2]" 1
80 1 18 ASN HA 1 21 TYR QD 4.000 . 4.300 3.886 3.529 4.332 0.032 16 0 "[ . 1 . 2]" 1
81 1 18 ASN HA 1 22 ALA H 4.000 . 5.000 3.809 3.353 4.211 . 0 0 "[ . 1 . 2]" 1
82 1 18 ASN QB 1 19 ARG HA 4.000 . 5.000 4.316 3.921 4.762 . 0 0 "[ . 1 . 2]" 1
83 1 18 ASN QD 1 19 ARG HA 4.000 . 4.400 3.855 3.213 4.462 0.062 20 0 "[ . 1 . 2]" 1
84 1 19 ARG H 1 19 ARG QG 4.000 . 4.200 3.134 2.059 3.839 . 0 0 "[ . 1 . 2]" 1
85 1 19 ARG H 1 20 TYR H 3.000 . 3.500 2.861 2.733 3.015 . 0 0 "[ . 1 . 2]" 1
86 1 19 ARG H 1 20 TYR QB 4.000 . 5.000 4.562 4.396 5.013 0.013 8 0 "[ . 1 . 2]" 1
87 1 19 ARG HA 1 22 ALA H 4.000 . 5.000 3.959 3.657 4.176 . 0 0 "[ . 1 . 2]" 1
88 1 19 ARG HA 1 23 SER H 4.000 . 5.000 4.243 4.100 4.337 . 0 0 "[ . 1 . 2]" 1
89 1 19 ARG QB 1 20 TYR QD 4.000 . 5.000 4.996 4.580 5.137 0.137 17 0 "[ . 1 . 2]" 1
90 1 20 TYR H 1 21 TYR H 4.000 . 5.000 2.582 2.507 2.658 . 0 0 "[ . 1 . 2]" 1
91 1 20 TYR HA 1 23 SER H 4.000 . 5.000 3.620 3.395 3.902 . 0 0 "[ . 1 . 2]" 1
92 1 20 TYR QD 1 21 TYR H 4.000 . 5.000 2.738 2.445 3.415 . 0 0 "[ . 1 . 2]" 1
93 1 20 TYR QD 1 21 TYR HA 4.000 . 5.000 3.644 2.943 3.903 . 0 0 "[ . 1 . 2]" 1
94 1 20 TYR QD 1 21 TYR QD 4.000 . 5.000 3.552 3.237 4.173 . 0 0 "[ . 1 . 2]" 1
95 1 20 TYR QE 1 21 TYR HA 4.000 . 5.000 3.826 3.384 4.032 . 0 0 "[ . 1 . 2]" 1
96 1 20 TYR QE 1 21 TYR QD 4.000 . 4.500 2.815 2.492 3.270 . 0 0 "[ . 1 . 2]" 1
97 1 20 TYR QE 1 21 TYR QE 4.000 . 4.100 4.120 3.656 4.243 0.143 8 0 "[ . 1 . 2]" 1
98 1 20 TYR QE 1 24 LEU QD 4.000 . 4.300 2.697 2.141 3.729 . 0 0 "[ . 1 . 2]" 1
99 1 21 TYR H 1 22 ALA H 4.000 . 5.000 2.927 2.808 3.113 . 0 0 "[ . 1 . 2]" 1
100 1 21 TYR H 1 22 ALA MB 4.000 . 5.100 4.590 4.424 4.757 . 0 0 "[ . 1 . 2]" 1
101 1 21 TYR HA 1 24 LEU H 4.000 . 4.800 3.806 3.563 4.093 . 0 0 "[ . 1 . 2]" 1
102 1 21 TYR HA 1 25 ARG H 4.000 . 4.900 4.310 3.962 4.578 . 0 0 "[ . 1 . 2]" 1
103 1 21 TYR QB 1 22 ALA MB 4.000 . 5.500 3.273 3.079 3.398 . 0 0 "[ . 1 . 2]" 1
104 1 21 TYR QD 1 22 ALA H 4.000 . 5.000 3.786 3.677 3.922 . 0 0 "[ . 1 . 2]" 1
105 1 21 TYR QD 1 22 ALA MB 4.000 . 5.500 3.893 3.806 3.998 . 0 0 "[ . 1 . 2]" 1
106 1 21 TYR QD 1 24 LEU QD 4.000 . 4.400 4.272 3.524 4.469 0.069 11 0 "[ . 1 . 2]" 1
107 1 21 TYR QE 1 22 ALA MB 4.000 . 5.500 5.703 5.618 5.792 0.292 3 0 "[ . 1 . 2]" 1
108 1 21 TYR QE 1 24 LEU QD 4.000 . 5.000 4.670 4.076 5.060 0.060 14 0 "[ . 1 . 2]" 1
109 1 22 ALA H 1 23 SER H 3.000 . 3.600 2.549 2.460 2.607 . 0 0 "[ . 1 . 2]" 1
110 1 22 ALA HA 1 25 ARG H 4.000 . 4.400 3.083 2.755 3.434 . 0 0 "[ . 1 . 2]" 1
111 1 22 ALA HA 1 26 HIS H 4.000 . 5.000 3.818 3.431 4.051 . 0 0 "[ . 1 . 2]" 1
112 1 22 ALA MB 1 23 SER HA 4.000 . 4.800 4.006 3.908 4.111 . 0 0 "[ . 1 . 2]" 1
113 1 23 SER H 1 24 LEU H 4.000 . 5.000 2.604 2.439 2.724 . 0 0 "[ . 1 . 2]" 1
114 1 23 SER H 1 25 ARG H 4.000 . 4.400 3.948 3.668 4.223 . 0 0 "[ . 1 . 2]" 1
115 1 23 SER HA 1 26 HIS H 4.000 . 4.500 3.514 3.073 3.904 . 0 0 "[ . 1 . 2]" 1
116 1 23 SER HA 1 26 HIS QB 4.000 . 4.200 2.964 2.070 3.708 . 0 0 "[ . 1 . 2]" 1
117 1 24 LEU H 1 24 LEU HG 4.000 . 5.500 4.242 3.640 4.468 . 0 0 "[ . 1 . 2]" 1
118 1 24 LEU H 1 25 ARG H 4.000 . 4.100 2.492 2.270 2.870 . 0 0 "[ . 1 . 2]" 1
119 1 24 LEU H 1 28 LEU H 4.000 . 5.200 5.495 5.376 5.562 0.362 10 0 "[ . 1 . 2]" 1
120 1 24 LEU HA 1 27 TYR H 4.000 . 4.400 3.473 3.073 4.309 . 0 0 "[ . 1 . 2]" 1
121 1 24 LEU HA 1 27 TYR QB 3.000 . 3.800 2.462 1.862 3.699 . 0 0 "[ . 1 . 2]" 1
122 1 24 LEU HA 1 27 TYR QD 4.000 . 5.000 3.492 2.284 4.895 . 0 0 "[ . 1 . 2]" 1
123 1 24 LEU HA 1 28 LEU H 4.000 . 4.600 3.418 3.220 3.853 . 0 0 "[ . 1 . 2]" 1
124 1 24 LEU HA 1 28 LEU QD 3.000 . 3.600 3.398 2.916 3.704 0.104 15 0 "[ . 1 . 2]" 1
125 1 24 LEU QB 1 25 ARG H 4.000 . 5.000 2.709 2.346 3.372 . 0 0 "[ . 1 . 2]" 1
126 1 24 LEU QB 1 25 ARG QD 4.000 . 4.100 4.093 3.597 4.189 0.089 15 0 "[ . 1 . 2]" 1
127 1 24 LEU QB 1 28 LEU QD 4.000 . 4.100 3.637 2.508 4.131 0.031 1 0 "[ . 1 . 2]" 1
128 1 24 LEU QD 1 25 ARG H 4.000 . 5.500 3.390 2.876 4.098 . 0 0 "[ . 1 . 2]" 1
129 1 24 LEU QD 1 28 LEU HG 3.000 . 3.400 2.991 1.942 3.614 0.214 5 0 "[ . 1 . 2]" 1
130 1 24 LEU HG 1 25 ARG H 4.000 . 5.000 3.837 2.878 4.996 . 0 0 "[ . 1 . 2]" 1
131 1 24 LEU HG 1 28 LEU QD 3.000 . 3.500 2.505 1.777 3.665 0.165 4 0 "[ . 1 . 2]" 1
132 1 25 ARG H 1 25 ARG QG 4.000 . 4.400 3.471 1.873 4.045 . 0 0 "[ . 1 . 2]" 1
133 1 25 ARG H 1 26 HIS H 3.000 . 3.700 2.721 2.541 2.966 . 0 0 "[ . 1 . 2]" 1
134 1 25 ARG HA 1 28 LEU H 4.000 . 4.600 3.794 3.093 4.509 . 0 0 "[ . 1 . 2]" 1
135 1 25 ARG HA 1 28 LEU QB 4.000 . 4.200 2.958 2.276 3.716 . 0 0 "[ . 1 . 2]" 1
136 1 25 ARG HA 1 29 ASN H 4.000 . 5.000 3.996 3.492 4.395 . 0 0 "[ . 1 . 2]" 1
137 1 26 HIS H 1 27 TYR H 4.000 . 5.000 2.612 2.500 2.721 . 0 0 "[ . 1 . 2]" 1
138 1 26 HIS H 1 27 TYR HA 4.000 . 5.200 5.221 5.126 5.279 0.079 4 0 "[ . 1 . 2]" 1
139 1 26 HIS H 1 28 LEU H 4.000 . 4.700 4.161 3.802 4.462 . 0 0 "[ . 1 . 2]" 1
140 1 26 HIS H 1 29 ASN H 4.000 . 5.000 4.619 4.413 4.847 . 0 0 "[ . 1 . 2]" 1
141 1 26 HIS HA 1 29 ASN H 4.000 . 5.000 3.554 3.181 4.046 . 0 0 "[ . 1 . 2]" 1
142 1 26 HIS HA 1 30 LEU H 4.000 . 5.000 4.111 3.519 4.475 . 0 0 "[ . 1 . 2]" 1
143 1 26 HIS QB 1 27 TYR H 4.000 . 5.000 2.572 2.237 3.262 . 0 0 "[ . 1 . 2]" 1
144 1 27 TYR H 1 28 LEU H 4.000 . 5.000 2.750 2.653 2.883 . 0 0 "[ . 1 . 2]" 1
145 1 27 TYR HA 1 30 LEU H 4.000 . 5.000 3.639 3.330 3.967 . 0 0 "[ . 1 . 2]" 1
146 1 27 TYR QB 1 28 LEU QD 4.000 . 4.300 3.166 2.108 4.341 0.041 15 0 "[ . 1 . 2]" 1
147 1 27 TYR QD 1 28 LEU H 4.000 . 4.300 3.564 2.514 4.089 . 0 0 "[ . 1 . 2]" 1
148 1 27 TYR QD 1 28 LEU HA 4.000 . 4.600 3.886 2.839 4.524 . 0 0 "[ . 1 . 2]" 1
149 1 27 TYR QD 1 28 LEU QD 3.000 . 3.700 2.623 1.821 3.414 . 0 0 "[ . 1 . 2]" 1
150 1 27 TYR QD 1 31 VAL MG1 4.000 . 5.500 4.246 2.641 5.526 0.026 12 0 "[ . 1 . 2]" 1
151 1 27 TYR QD 1 31 VAL QG 4.000 . 4.600 3.256 2.107 4.557 . 0 0 "[ . 1 . 2]" 1
152 1 27 TYR QD 1 31 VAL MG2 4.000 . 5.500 3.644 2.110 5.005 . 0 0 "[ . 1 . 2]" 1
153 1 27 TYR QE 1 28 LEU QD 3.000 . 3.900 3.452 2.337 4.012 0.112 6 0 "[ . 1 . 2]" 1
154 1 27 TYR QE 1 31 VAL MG1 4.000 . 5.500 3.937 2.250 5.413 . 0 0 "[ . 1 . 2]" 1
155 1 27 TYR QE 1 31 VAL QG 4.000 . 4.300 3.003 2.244 4.339 0.039 12 0 "[ . 1 . 2]" 1
156 1 27 TYR QE 1 31 VAL MG2 4.000 . 5.500 3.434 2.322 5.128 . 0 0 "[ . 1 . 2]" 1
157 1 28 LEU H 1 28 LEU QD 4.000 . 4.500 2.725 2.092 3.290 . 0 0 "[ . 1 . 2]" 1
158 1 28 LEU H 1 28 LEU HG 4.000 . 4.300 3.616 2.617 4.324 0.024 3 0 "[ . 1 . 2]" 1
159 1 28 LEU H 1 29 ASN H 3.000 . 3.800 2.698 2.514 2.872 . 0 0 "[ . 1 . 2]" 1
160 1 28 LEU HA 1 31 VAL H 4.000 . 5.000 3.559 2.914 4.799 . 0 0 "[ . 1 . 2]" 1
161 1 28 LEU HA 1 31 VAL QG 4.000 . 5.000 2.544 1.831 4.322 . 0 0 "[ . 1 . 2]" 1
162 1 28 LEU QB 1 29 ASN H 4.000 . 5.000 2.807 2.485 3.402 . 0 0 "[ . 1 . 2]" 1
163 1 29 ASN H 1 29 ASN QD 4.000 . 4.800 4.251 2.737 4.706 . 0 0 "[ . 1 . 2]" 1
164 1 29 ASN H 1 30 LEU H 3.000 . 3.700 2.596 2.123 2.843 . 0 0 "[ . 1 . 2]" 1
165 1 29 ASN H 1 31 VAL H 4.000 . 5.100 4.039 3.228 5.105 0.005 12 0 "[ . 1 . 2]" 1
166 1 29 ASN HA 1 29 ASN QD 4.000 . 4.500 3.183 1.813 4.102 . 0 0 "[ . 1 . 2]" 1
167 1 29 ASN HA 1 32 THR H 4.000 . 5.000 4.015 3.247 5.217 0.217 6 0 "[ . 1 . 2]" 1
168 1 29 ASN HA 1 32 THR MG 4.000 . 5.500 4.584 2.638 5.677 0.177 10 0 "[ . 1 . 2]" 1
169 1 30 LEU H 1 30 LEU QD 4.000 . 4.500 3.294 2.402 3.762 . 0 0 "[ . 1 . 2]" 1
170 1 30 LEU H 1 30 LEU HG 4.000 . 4.000 3.506 1.849 4.246 0.246 6 0 "[ . 1 . 2]" 1
171 1 30 LEU H 1 31 VAL H 3.000 . 3.700 2.532 2.218 2.882 . 0 0 "[ . 1 . 2]" 1
172 1 30 LEU HA 1 33 ARG H 4.000 . 5.000 4.165 3.191 5.309 0.309 12 0 "[ . 1 . 2]" 1
173 1 30 LEU QB 1 31 VAL H 4.000 . 4.700 2.950 2.539 3.707 . 0 0 "[ . 1 . 2]" 1
174 1 30 LEU QD 1 33 ARG QB 4.000 . 4.800 4.354 2.888 4.983 0.183 6 0 "[ . 1 . 2]" 1
175 1 31 VAL H 1 31 VAL HB 3.000 . 3.800 2.854 2.137 3.724 . 0 0 "[ . 1 . 2]" 1
176 1 31 VAL H 1 32 THR H 4.000 . 5.000 2.661 2.202 3.912 . 0 0 "[ . 1 . 2]" 1
177 1 31 VAL HA 1 34 GLN H 4.000 . 5.000 4.494 3.210 5.208 0.208 14 0 "[ . 1 . 2]" 1
178 1 31 VAL HB 1 32 THR H 4.000 . 5.000 3.744 2.393 4.426 . 0 0 "[ . 1 . 2]" 1
179 1 31 VAL QG 1 32 THR H 4.000 . 4.600 2.853 1.946 3.740 . 0 0 "[ . 1 . 2]" 1
180 1 31 VAL QG 1 32 THR MG 4.000 . 4.600 3.650 1.825 4.672 0.072 6 0 "[ . 1 . 2]" 1
181 1 31 VAL MG1 1 32 THR H 4.000 . 5.500 3.495 2.414 4.334 . 0 0 "[ . 1 . 2]" 1
182 1 31 VAL MG2 1 32 THR H 4.000 . 5.500 3.638 1.950 4.387 . 0 0 "[ . 1 . 2]" 1
183 1 32 THR H 1 32 THR HB 4.000 . 4.000 3.282 2.731 4.009 0.009 12 0 "[ . 1 . 2]" 1
184 1 32 THR H 1 33 ARG H 3.000 . 3.900 2.597 2.206 3.016 . 0 0 "[ . 1 . 2]" 1
185 1 32 THR MG 1 33 ARG H 4.000 . 4.800 4.209 3.592 4.420 . 0 0 "[ . 1 . 2]" 1
186 1 33 ARG H 1 34 GLN H 4.000 . 4.800 2.677 1.758 3.630 0.042 5 0 "[ . 1 . 2]" 1
187 1 33 ARG QB 1 35 ARG QB 4.000 . 4.000 3.488 2.402 4.192 0.192 15 0 "[ . 1 . 2]" 1
188 1 33 ARG QD 1 35 ARG QB 4.000 . 4.200 3.808 2.724 4.335 0.135 20 0 "[ . 1 . 2]" 1
189 1 34 GLN QB 1 35 ARG HA 4.000 . 4.700 4.279 3.687 4.657 . 0 0 "[ . 1 . 2]" 1
190 1 35 ARG H 1 35 ARG QG 4.000 . 5.500 3.510 1.869 4.405 . 0 0 "[ . 1 . 2]" 1
191 1 35 ARG HA 1 35 ARG QD 4.000 . 5.400 3.193 1.766 4.285 0.034 10 0 "[ . 1 . 2]" 1
192 1 35 ARG QB 1 35 ARG HE 4.000 . 5.200 3.257 1.995 4.232 . 0 0 "[ . 1 . 2]" 1
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