NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
415912 |
2df0   |
7005 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2df0
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 207
_Distance_constraint_stats_list.Viol_count 886
_Distance_constraint_stats_list.Viol_total 2004.156
_Distance_constraint_stats_list.Viol_max 1.395
_Distance_constraint_stats_list.Viol_rms 0.0630
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0242
_Distance_constraint_stats_list.Viol_average_violations_only 0.1131
_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 ILE 0.155 0.047 15 0 "[ . 1 . 2]"
1 2 LYS 0.559 0.097 4 0 "[ . 1 . 2]"
1 3 PRO 1.128 0.126 16 0 "[ . 1 . 2]"
1 4 GLU 1.556 0.208 2 0 "[ . 1 . 2]"
1 5 ALA 1.743 0.208 2 0 "[ . 1 . 2]"
1 6 PRO 1.016 0.215 10 0 "[ . 1 . 2]"
1 7 GLY 1.418 0.215 10 0 "[ . 1 . 2]"
1 8 GLU 1.125 0.213 2 0 "[ . 1 . 2]"
1 9 ASP 3.035 0.310 20 0 "[ . 1 . 2]"
1 10 ALA 10.832 0.375 6 0 "[ . 1 . 2]"
1 11 SER 5.323 0.258 9 0 "[ . 1 . 2]"
1 12 PRO 2.142 0.193 1 0 "[ . 1 . 2]"
1 13 GLU 9.517 0.375 6 0 "[ . 1 . 2]"
1 14 GLU 3.454 0.256 4 0 "[ . 1 . 2]"
1 15 LEU 3.209 0.256 17 0 "[ . 1 . 2]"
1 16 ASN 5.469 0.479 7 0 "[ . 1 . 2]"
1 17 ARG 9.238 0.286 17 0 "[ . 1 . 2]"
1 18 TYR 8.901 0.314 16 0 "[ . 1 . 2]"
1 19 TYR 14.347 0.479 7 0 "[ . 1 . 2]"
1 20 ALA 20.497 0.379 4 0 "[ . 1 . 2]"
1 21 SER 3.517 0.286 17 0 "[ . 1 . 2]"
1 22 LEU 6.986 0.185 10 0 "[ . 1 . 2]"
1 23 ARG 13.684 0.379 4 0 "[ . 1 . 2]"
1 24 HIS 0.193 0.102 18 0 "[ . 1 . 2]"
1 25 TYR 7.462 0.190 19 0 "[ . 1 . 2]"
1 26 LEU 3.751 0.193 14 0 "[ . 1 . 2]"
1 27 ASN 5.057 0.242 2 0 "[ . 1 . 2]"
1 28 LEU 21.257 1.395 5 1 "[ + 1 . 2]"
1 29 VAL 15.897 0.267 13 0 "[ . 1 . 2]"
1 30 THR 4.727 0.337 18 0 "[ . 1 . 2]"
1 31 ARG 6.442 1.395 5 1 "[ + 1 . 2]"
1 32 GLN 2.650 0.373 12 0 "[ . 1 . 2]"
1 33 ARG 2.072 0.182 12 0 "[ . 1 . 2]"
1 34 TYR 0.850 0.373 12 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 ILE HB 1 2 LYS H 4.000 . 5.000 3.070 1.753 4.311 0.047 15 0 "[ . 1 . 2]" 1
2 1 2 LYS HA 1 2 LYS QE 4.000 . 4.100 3.717 2.366 4.197 0.097 4 0 "[ . 1 . 2]" 1
3 1 2 LYS HA 1 3 PRO QD 4.000 . 5.000 2.280 1.828 3.613 . 0 0 "[ . 1 . 2]" 1
4 1 2 LYS QB 1 3 PRO QD 4.000 . 5.000 3.029 1.725 3.858 0.075 10 0 "[ . 1 . 2]" 1
5 1 3 PRO HA 1 4 GLU H 4.000 . 5.000 2.801 2.165 3.553 . 0 0 "[ . 1 . 2]" 1
6 1 3 PRO QD 1 25 TYR QD 4.000 . 5.000 4.865 3.767 5.096 0.096 10 0 "[ . 1 . 2]" 1
7 1 3 PRO QG 1 18 TYR QD 4.000 . 5.000 4.540 2.875 5.126 0.126 16 0 "[ . 1 . 2]" 1
8 1 3 PRO QG 1 18 TYR QE 4.000 . 5.000 3.623 1.798 5.032 0.032 18 0 "[ . 1 . 2]" 1
9 1 4 GLU H 1 4 GLU QG 4.000 . 4.200 3.097 1.792 4.249 0.049 11 0 "[ . 1 . 2]" 1
10 1 4 GLU H 1 5 ALA H 4.000 . 5.000 4.015 2.315 4.644 . 0 0 "[ . 1 . 2]" 1
11 1 4 GLU HA 1 5 ALA H 2.400 . 3.100 2.354 2.109 3.268 0.168 16 0 "[ . 1 . 2]" 1
12 1 4 GLU HA 1 5 ALA MB 4.000 . 4.000 4.000 3.727 4.208 0.208 2 0 "[ . 1 . 2]" 1
13 1 5 ALA MB 1 18 TYR QE 4.000 . 5.500 4.189 2.289 5.617 0.117 11 0 "[ . 1 . 2]" 1
14 1 6 PRO HA 1 7 GLY H 3.000 . 3.300 2.752 2.118 3.515 0.215 10 0 "[ . 1 . 2]" 1
15 1 6 PRO QB 1 10 ALA MB 3.000 . 3.600 2.827 1.927 3.669 0.069 17 0 "[ . 1 . 2]" 1
16 1 7 GLY H 1 10 ALA MB 4.000 . 4.200 3.902 2.081 4.324 0.124 1 0 "[ . 1 . 2]" 1
17 1 8 GLU H 1 8 GLU QG 4.000 . 4.200 3.094 1.797 4.203 0.003 1 0 "[ . 1 . 2]" 1
18 1 8 GLU H 1 9 ASP H 3.000 . 3.300 2.643 1.977 3.442 0.142 16 0 "[ . 1 . 2]" 1
19 1 8 GLU HA 1 9 ASP H 3.000 . 3.300 3.165 2.318 3.513 0.213 2 0 "[ . 1 . 2]" 1
20 1 9 ASP H 1 10 ALA H 3.000 . 3.300 3.205 2.384 3.610 0.310 20 0 "[ . 1 . 2]" 1
21 1 9 ASP HA 1 10 ALA H 3.000 . 3.300 2.556 2.045 3.554 0.254 1 0 "[ . 1 . 2]" 1
22 1 9 ASP HA 1 10 ALA MB 4.000 . 5.200 4.209 3.938 4.789 . 0 0 "[ . 1 . 2]" 1
23 1 10 ALA H 1 13 GLU HA 4.000 . 5.500 5.650 5.027 5.875 0.375 6 0 "[ . 1 . 2]" 1
24 1 10 ALA HA 1 11 SER H 2.400 . 3.200 2.719 2.119 3.388 0.188 6 0 "[ . 1 . 2]" 1
25 1 10 ALA HA 1 13 GLU H 4.000 . 5.500 4.960 3.762 5.815 0.315 18 0 "[ . 1 . 2]" 1
26 1 10 ALA HA 1 14 GLU H 4.000 . 5.000 3.859 1.759 5.180 0.180 9 0 "[ . 1 . 2]" 1
27 1 10 ALA MB 1 14 GLU HA 4.000 . 5.000 4.720 3.849 5.256 0.256 4 0 "[ . 1 . 2]" 1
28 1 10 ALA MB 1 14 GLU QB 4.000 . 4.400 2.974 1.885 4.008 . 0 0 "[ . 1 . 2]" 1
29 1 10 ALA MB 1 15 LEU QD 4.000 . 5.300 2.310 1.886 3.558 . 0 0 "[ . 1 . 2]" 1
30 1 10 ALA MB 1 15 LEU HG 4.000 . 5.400 3.439 1.789 4.441 0.011 17 0 "[ . 1 . 2]" 1
31 1 10 ALA MB 1 18 TYR QE 4.000 . 5.500 5.486 4.389 5.712 0.212 12 0 "[ . 1 . 2]" 1
32 1 11 SER H 1 14 GLU H 4.000 . 5.000 4.251 2.925 4.884 . 0 0 "[ . 1 . 2]" 1
33 1 11 SER H 1 14 GLU QB 4.000 . 4.400 4.012 2.999 4.504 0.104 16 0 "[ . 1 . 2]" 1
34 1 11 SER HA 1 12 PRO QB 4.000 . 5.500 5.308 4.661 5.653 0.153 15 0 "[ . 1 . 2]" 1
35 1 11 SER HA 1 12 PRO QD 4.000 . 5.000 3.027 2.036 3.599 . 0 0 "[ . 1 . 2]" 1
36 1 11 SER HA 1 12 PRO QG 4.000 . 5.000 4.723 3.960 5.193 0.193 1 0 "[ . 1 . 2]" 1
37 1 11 SER QB 1 13 GLU H 4.000 . 4.300 3.781 2.246 4.558 0.258 9 0 "[ . 1 . 2]" 1
38 1 11 SER QB 1 14 GLU H 4.000 . 5.000 3.901 2.419 5.171 0.171 10 0 "[ . 1 . 2]" 1
39 1 12 PRO QD 1 13 GLU H 4.000 . 5.000 3.373 2.358 4.233 . 0 0 "[ . 1 . 2]" 1
40 1 12 PRO QG 1 13 GLU H 4.000 . 5.000 3.878 1.840 4.855 . 0 0 "[ . 1 . 2]" 1
41 1 13 GLU H 1 14 GLU H 3.000 . 3.700 2.289 1.700 2.847 0.100 6 0 "[ . 1 . 2]" 1
42 1 13 GLU H 1 14 GLU HA 4.000 . 5.000 4.770 4.153 5.124 0.124 7 0 "[ . 1 . 2]" 1
43 1 13 GLU HA 1 16 ASN H 4.000 . 4.500 3.674 3.025 4.684 0.184 19 0 "[ . 1 . 2]" 1
44 1 13 GLU HA 1 16 ASN QB 4.000 . 4.000 3.770 2.432 4.353 0.353 8 0 "[ . 1 . 2]" 1
45 1 13 GLU HA 1 16 ASN HD21 4.000 . 5.000 4.138 2.458 4.709 . 0 0 "[ . 1 . 2]" 1
46 1 13 GLU HA 1 16 ASN QD 4.000 . 4.300 3.987 1.778 4.436 0.136 18 0 "[ . 1 . 2]" 1
47 1 14 GLU H 1 14 GLU QG 4.000 . 4.100 3.356 2.123 4.109 0.009 20 0 "[ . 1 . 2]" 1
48 1 15 LEU H 1 16 ASN H 3.000 . 3.800 2.552 2.084 2.874 . 0 0 "[ . 1 . 2]" 1
49 1 15 LEU H 1 16 ASN HA 4.000 . 5.300 5.065 4.275 5.382 0.082 16 0 "[ . 1 . 2]" 1
50 1 15 LEU H 1 16 ASN QB 4.000 . 5.000 4.272 3.680 4.923 . 0 0 "[ . 1 . 2]" 1
51 1 15 LEU H 1 18 TYR H 4.000 . 5.000 4.705 4.069 5.181 0.181 11 0 "[ . 1 . 2]" 1
52 1 15 LEU HA 1 15 LEU HG 4.000 . 4.100 2.834 2.109 3.636 . 0 0 "[ . 1 . 2]" 1
53 1 15 LEU HA 1 18 TYR H 4.000 . 4.300 3.164 2.871 3.466 . 0 0 "[ . 1 . 2]" 1
54 1 15 LEU HA 1 18 TYR QB 3.000 . 3.700 2.179 1.796 2.578 0.004 1 0 "[ . 1 . 2]" 1
55 1 15 LEU HA 1 18 TYR QD 4.000 . 4.200 3.037 1.899 3.756 . 0 0 "[ . 1 . 2]" 1
56 1 15 LEU HA 1 18 TYR QE 4.000 . 5.500 5.118 3.948 5.632 0.132 11 0 "[ . 1 . 2]" 1
57 1 15 LEU HA 1 19 TYR H 4.000 . 5.000 4.257 3.950 4.739 . 0 0 "[ . 1 . 2]" 1
58 1 15 LEU HA 1 19 TYR QD 4.000 . 5.000 4.429 3.847 5.103 0.103 11 0 "[ . 1 . 2]" 1
59 1 15 LEU HA 1 19 TYR QE 4.000 . 5.000 4.585 3.890 5.065 0.065 19 0 "[ . 1 . 2]" 1
60 1 15 LEU QB 1 16 ASN H 3.000 . 4.000 2.966 2.276 3.833 . 0 0 "[ . 1 . 2]" 1
61 1 15 LEU QB 1 18 TYR H 4.000 . 5.000 4.407 3.570 4.761 . 0 0 "[ . 1 . 2]" 1
62 1 15 LEU QB 1 19 TYR QD 4.000 . 5.000 3.662 2.201 5.074 0.074 4 0 "[ . 1 . 2]" 1
63 1 15 LEU QB 1 19 TYR QE 4.000 . 5.000 3.041 1.719 4.618 0.081 7 0 "[ . 1 . 2]" 1
64 1 15 LEU QD 1 18 TYR QB 4.000 . 4.800 3.270 2.152 4.535 . 0 0 "[ . 1 . 2]" 1
65 1 15 LEU QD 1 18 TYR QD 3.000 . 3.600 2.576 1.836 3.720 0.120 7 0 "[ . 1 . 2]" 1
66 1 15 LEU QD 1 18 TYR QE 4.000 . 4.900 3.086 2.374 4.515 . 0 0 "[ . 1 . 2]" 1
67 1 15 LEU QD 1 19 TYR QB 4.000 . 5.000 4.842 4.162 5.200 0.200 16 0 "[ . 1 . 2]" 1
68 1 15 LEU QD 1 19 TYR QD 3.000 . 3.800 3.379 2.362 3.738 . 0 0 "[ . 1 . 2]" 1
69 1 15 LEU QD 1 19 TYR QE 3.000 . 3.800 2.198 1.745 3.268 0.055 7 0 "[ . 1 . 2]" 1
70 1 15 LEU HG 1 19 TYR QD 4.000 . 5.000 4.205 2.739 5.256 0.256 17 0 "[ . 1 . 2]" 1
71 1 15 LEU HG 1 19 TYR QE 4.000 . 4.900 3.262 1.770 4.922 0.030 5 0 "[ . 1 . 2]" 1
72 1 16 ASN H 1 16 ASN QD 4.000 . 5.300 3.148 1.799 4.299 0.001 17 0 "[ . 1 . 2]" 1
73 1 16 ASN HA 1 18 TYR H 4.000 . 4.300 3.949 3.656 4.346 0.046 17 0 "[ . 1 . 2]" 1
74 1 16 ASN HA 1 19 TYR H 4.000 . 4.900 3.486 3.278 3.775 . 0 0 "[ . 1 . 2]" 1
75 1 16 ASN HA 1 19 TYR QB 4.000 . 4.400 3.083 2.340 4.566 0.166 16 0 "[ . 1 . 2]" 1
76 1 16 ASN HA 1 19 TYR QD 3.000 . 4.000 2.669 1.638 3.751 0.162 7 0 "[ . 1 . 2]" 1
77 1 16 ASN HA 1 19 TYR QE 4.000 . 5.000 4.107 2.021 4.985 . 0 0 "[ . 1 . 2]" 1
78 1 16 ASN HA 1 20 ALA H 4.000 . 5.000 4.480 4.335 4.658 . 0 0 "[ . 1 . 2]" 1
79 1 16 ASN QD 1 19 TYR QD 4.000 . 4.300 4.319 3.808 4.480 0.180 7 0 "[ . 1 . 2]" 1
80 1 16 ASN HD22 1 19 TYR QD 4.000 2.800 5.500 5.262 4.280 5.979 0.479 7 0 "[ . 1 . 2]" 1
81 1 17 ARG H 1 17 ARG QG 4.000 . 4.600 2.229 1.603 2.852 0.197 9 0 "[ . 1 . 2]" 1
82 1 17 ARG H 1 18 TYR H 3.000 . 3.600 2.491 2.341 2.631 . 0 0 "[ . 1 . 2]" 1
83 1 17 ARG H 1 20 ALA H 4.000 . 5.000 4.431 4.276 4.599 . 0 0 "[ . 1 . 2]" 1
84 1 17 ARG H 1 20 ALA MB 4.000 . 4.900 4.112 3.792 4.315 . 0 0 "[ . 1 . 2]" 1
85 1 17 ARG HA 1 17 ARG QD 4.000 . 4.300 3.848 2.405 4.436 0.136 19 0 "[ . 1 . 2]" 1
86 1 17 ARG HA 1 20 ALA H 4.000 . 5.000 2.625 2.485 2.726 . 0 0 "[ . 1 . 2]" 1
87 1 17 ARG QB 1 20 ALA H 3.000 . 4.000 4.190 4.108 4.238 0.238 16 0 "[ . 1 . 2]" 1
88 1 17 ARG QB 1 20 ALA MB 2.400 . 2.900 2.966 2.838 3.079 0.179 17 0 "[ . 1 . 2]" 1
89 1 17 ARG QB 1 21 SER QB 3.000 . 3.300 3.476 3.339 3.586 0.286 17 0 "[ . 1 . 2]" 1
90 1 18 TYR H 1 18 TYR QB 2.400 . 3.000 2.136 2.097 2.188 . 0 0 "[ . 1 . 2]" 1
91 1 18 TYR H 1 19 TYR H 3.000 . 3.600 2.384 2.213 2.594 . 0 0 "[ . 1 . 2]" 1
92 1 18 TYR H 1 19 TYR QD 3.000 . 4.000 4.103 3.952 4.314 0.314 16 0 "[ . 1 . 2]" 1
93 1 18 TYR HA 1 21 SER H 4.000 . 5.000 3.556 3.135 4.104 . 0 0 "[ . 1 . 2]" 1
94 1 18 TYR QB 1 19 TYR QD 4.000 . 5.500 3.865 3.176 4.394 . 0 0 "[ . 1 . 2]" 1
95 1 18 TYR QB 1 19 TYR QE 4.000 . 5.500 4.636 3.877 5.292 . 0 0 "[ . 1 . 2]" 1
96 1 18 TYR QD 1 19 TYR H 4.000 . 5.000 3.000 2.602 3.518 . 0 0 "[ . 1 . 2]" 1
97 1 18 TYR QD 1 19 TYR HA 4.000 . 5.000 3.912 2.950 4.338 . 0 0 "[ . 1 . 2]" 1
98 1 18 TYR QD 1 19 TYR QD 4.000 . 4.400 2.754 1.917 3.764 . 0 0 "[ . 1 . 2]" 1
99 1 18 TYR QD 1 19 TYR QE 3.000 . 3.300 3.038 2.340 3.447 0.147 5 0 "[ . 1 . 2]" 1
100 1 18 TYR QD 1 22 LEU QD 3.000 . 3.800 3.297 2.723 3.758 . 0 0 "[ . 1 . 2]" 1
101 1 18 TYR QE 1 19 TYR HA 4.000 . 4.900 4.328 3.960 4.840 . 0 0 "[ . 1 . 2]" 1
102 1 18 TYR QE 1 19 TYR QD 3.000 . 3.300 3.322 2.407 3.583 0.283 5 0 "[ . 1 . 2]" 1
103 1 18 TYR QE 1 19 TYR QE 3.000 . 3.300 2.712 2.275 3.338 0.038 11 0 "[ . 1 . 2]" 1
104 1 18 TYR QE 1 22 LEU QD 3.000 . 3.800 2.551 2.263 3.234 . 0 0 "[ . 1 . 2]" 1
105 1 18 TYR QE 1 22 LEU HG 4.000 . 5.000 4.861 3.581 5.136 0.136 9 0 "[ . 1 . 2]" 1
106 1 19 TYR H 1 20 ALA H 3.000 . 3.300 2.503 2.362 2.669 . 0 0 "[ . 1 . 2]" 1
107 1 19 TYR H 1 20 ALA MB 4.000 . 5.300 4.124 4.004 4.292 . 0 0 "[ . 1 . 2]" 1
108 1 19 TYR HA 1 20 ALA MB 4.000 . 4.800 4.919 4.879 4.940 0.140 9 0 "[ . 1 . 2]" 1
109 1 19 TYR HA 1 22 LEU H 4.000 . 5.000 3.741 3.108 4.396 . 0 0 "[ . 1 . 2]" 1
110 1 19 TYR HA 1 23 ARG H 4.000 . 5.000 3.872 3.510 4.104 . 0 0 "[ . 1 . 2]" 1
111 1 19 TYR QD 1 20 ALA H 4.000 . 4.300 4.325 3.882 4.480 0.180 20 0 "[ . 1 . 2]" 1
112 1 19 TYR QD 1 20 ALA MB 4.000 . 5.500 5.071 4.131 5.397 . 0 0 "[ . 1 . 2]" 1
113 1 19 TYR QD 1 22 LEU QB 4.000 . 5.000 4.472 3.918 5.023 0.023 15 0 "[ . 1 . 2]" 1
114 1 19 TYR QD 1 22 LEU QD 3.000 . 3.800 3.524 2.092 3.943 0.143 16 0 "[ . 1 . 2]" 1
115 1 20 ALA H 1 23 ARG H 3.000 . 3.700 4.009 3.840 4.079 0.379 4 0 "[ . 1 . 2]" 1
116 1 20 ALA H 1 23 ARG QB 4.000 . 4.300 4.403 4.335 4.494 0.194 19 0 "[ . 1 . 2]" 1
117 1 20 ALA HA 1 23 ARG QG 4.000 . 4.400 4.095 3.472 4.517 0.117 3 0 "[ . 1 . 2]" 1
118 1 20 ALA HA 1 24 HIS H 4.000 . 5.000 3.980 3.726 4.323 . 0 0 "[ . 1 . 2]" 1
119 1 20 ALA MB 1 21 SER HA 4.000 . 4.800 3.830 3.721 3.930 . 0 0 "[ . 1 . 2]" 1
120 1 20 ALA MB 1 22 LEU H 4.000 . 4.100 4.238 4.198 4.285 0.185 10 0 "[ . 1 . 2]" 1
121 1 20 ALA MB 1 22 LEU QD 4.000 . 5.800 5.677 5.372 5.883 0.083 10 0 "[ . 1 . 2]" 1
122 1 21 SER H 1 22 LEU H 3.000 . 3.900 2.501 2.381 2.600 . 0 0 "[ . 1 . 2]" 1
123 1 21 SER HA 1 24 HIS H 4.000 . 4.300 3.096 2.863 3.322 . 0 0 "[ . 1 . 2]" 1
124 1 21 SER HA 1 24 HIS QB 4.000 . 4.300 2.472 1.955 2.861 . 0 0 "[ . 1 . 2]" 1
125 1 21 SER HA 1 25 TYR H 4.000 . 5.000 3.984 3.658 4.259 . 0 0 "[ . 1 . 2]" 1
126 1 22 LEU H 1 22 LEU QD 4.000 . 4.700 3.564 2.918 3.759 . 0 0 "[ . 1 . 2]" 1
127 1 22 LEU HA 1 25 TYR H 4.000 . 4.300 3.240 2.886 3.757 . 0 0 "[ . 1 . 2]" 1
128 1 22 LEU HA 1 25 TYR QB 4.000 . 4.400 2.179 1.805 2.695 . 0 0 "[ . 1 . 2]" 1
129 1 22 LEU HA 1 25 TYR QD 3.000 . 3.300 2.898 2.800 2.998 . 0 0 "[ . 1 . 2]" 1
130 1 22 LEU HA 1 25 TYR QE 4.000 . 5.000 5.097 5.021 5.160 0.160 15 0 "[ . 1 . 2]" 1
131 1 22 LEU QD 1 25 TYR HA 4.000 2.800 5.500 5.500 5.316 5.550 0.050 15 0 "[ . 1 . 2]" 1
132 1 22 LEU QD 1 25 TYR QB 4.000 . 5.500 3.057 2.777 3.321 . 0 0 "[ . 1 . 2]" 1
133 1 22 LEU QD 1 25 TYR QE 3.000 . 3.800 2.982 2.577 3.840 0.040 16 0 "[ . 1 . 2]" 1
134 1 23 ARG H 1 23 ARG QG 4.000 . 4.200 3.957 3.755 4.054 . 0 0 "[ . 1 . 2]" 1
135 1 23 ARG HA 1 27 ASN H 4.000 . 5.000 3.599 3.163 3.859 . 0 0 "[ . 1 . 2]" 1
136 1 23 ARG QB 1 26 LEU HA 4.500 2.300 6.500 6.596 6.457 6.657 0.157 20 0 "[ . 1 . 2]" 1
137 1 23 ARG QG 1 27 ASN H 3.000 . 3.300 3.464 3.397 3.542 0.242 2 0 "[ . 1 . 2]" 1
138 1 24 HIS H 1 25 TYR H 3.000 . 3.300 2.546 2.382 2.668 . 0 0 "[ . 1 . 2]" 1
139 1 24 HIS HA 1 27 ASN HD21 4.000 . 5.000 4.443 3.174 5.102 0.102 18 0 "[ . 1 . 2]" 1
140 1 24 HIS QB 1 25 TYR H 3.000 . 3.300 2.604 2.401 3.015 . 0 0 "[ . 1 . 2]" 1
141 1 25 TYR H 1 26 LEU H 3.000 . 3.300 2.691 2.624 2.771 . 0 0 "[ . 1 . 2]" 1
142 1 25 TYR HA 1 28 LEU H 4.000 . 5.000 3.444 3.314 3.599 . 0 0 "[ . 1 . 2]" 1
143 1 25 TYR HA 1 28 LEU QB 3.000 . 3.300 2.750 2.450 3.103 . 0 0 "[ . 1 . 2]" 1
144 1 25 TYR HA 1 29 VAL QG 4.000 . 4.200 4.026 3.585 4.295 0.095 8 0 "[ . 1 . 2]" 1
145 1 25 TYR QB 1 26 LEU H 3.000 . 3.300 2.644 2.475 2.793 . 0 0 "[ . 1 . 2]" 1
146 1 25 TYR QB 1 29 VAL MG1 4.000 . 5.500 4.309 4.070 4.428 . 0 0 "[ . 1 . 2]" 1
147 1 25 TYR QB 1 29 VAL QG 4.000 . 4.100 4.114 3.865 4.290 0.190 19 0 "[ . 1 . 2]" 1
148 1 25 TYR QD 1 26 LEU H 4.000 . 4.600 3.425 3.186 3.735 . 0 0 "[ . 1 . 2]" 1
149 1 25 TYR QD 1 26 LEU HA 4.000 . 5.000 4.135 3.829 4.367 . 0 0 "[ . 1 . 2]" 1
150 1 25 TYR QD 1 26 LEU QB 4.000 . 5.000 4.604 3.875 5.040 0.040 10 0 "[ . 1 . 2]" 1
151 1 25 TYR QD 1 26 LEU QD 3.000 . 3.800 3.338 3.008 3.710 . 0 0 "[ . 1 . 2]" 1
152 1 25 TYR QD 1 26 LEU HG 4.000 . 5.000 3.792 2.945 5.068 0.068 14 0 "[ . 1 . 2]" 1
153 1 25 TYR QD 1 28 LEU QD 3.000 . 3.800 3.075 2.765 3.407 . 0 0 "[ . 1 . 2]" 1
154 1 25 TYR QD 1 29 VAL HA 4.000 . 5.500 5.134 4.754 5.470 . 0 0 "[ . 1 . 2]" 1
155 1 25 TYR QD 1 29 VAL MG1 3.000 . 3.800 3.167 2.566 3.629 . 0 0 "[ . 1 . 2]" 1
156 1 25 TYR QD 1 29 VAL QG 3.000 . 3.700 3.037 2.535 3.399 . 0 0 "[ . 1 . 2]" 1
157 1 25 TYR QE 1 26 LEU QD 3.000 . 3.800 3.444 2.872 3.844 0.044 14 0 "[ . 1 . 2]" 1
158 1 25 TYR QE 1 28 LEU QB 4.000 . 5.000 5.006 4.653 5.182 0.182 15 0 "[ . 1 . 2]" 1
159 1 25 TYR QE 1 28 LEU QD 4.000 . 5.000 3.943 3.530 4.426 . 0 0 "[ . 1 . 2]" 1
160 1 25 TYR QE 1 29 VAL HA 4.000 . 5.000 4.824 4.449 5.153 0.153 5 0 "[ . 1 . 2]" 1
161 1 25 TYR QE 1 29 VAL QG 3.000 . 3.500 2.412 2.085 2.801 . 0 0 "[ . 1 . 2]" 1
162 1 26 LEU H 1 26 LEU QD 4.000 . 4.400 3.127 2.929 3.184 . 0 0 "[ . 1 . 2]" 1
163 1 26 LEU H 1 26 LEU HG 4.000 . 4.200 2.895 2.302 4.224 0.024 2 0 "[ . 1 . 2]" 1
164 1 26 LEU H 1 27 ASN H 3.000 . 3.300 2.806 2.674 2.917 . 0 0 "[ . 1 . 2]" 1
165 1 26 LEU HA 1 26 LEU HG 3.000 . 3.800 2.704 2.107 3.018 . 0 0 "[ . 1 . 2]" 1
166 1 26 LEU HA 1 29 VAL HB 4.000 . 5.000 4.230 3.599 4.752 . 0 0 "[ . 1 . 2]" 1
167 1 26 LEU HA 1 30 THR H 4.000 . 5.000 4.166 3.772 4.415 . 0 0 "[ . 1 . 2]" 1
168 1 26 LEU QB 1 27 ASN H 3.000 . 3.300 2.251 2.112 2.369 . 0 0 "[ . 1 . 2]" 1
169 1 26 LEU QD 1 27 ASN H 4.000 . 4.600 3.831 3.639 3.958 . 0 0 "[ . 1 . 2]" 1
170 1 26 LEU QD 1 29 VAL H 4.000 . 5.500 4.945 4.593 5.332 . 0 0 "[ . 1 . 2]" 1
171 1 26 LEU HG 1 27 ASN H 3.000 . 4.300 4.368 4.301 4.493 0.193 14 0 "[ . 1 . 2]" 1
172 1 27 ASN H 1 28 LEU H 3.000 . 3.300 2.897 2.717 3.139 . 0 0 "[ . 1 . 2]" 1
173 1 27 ASN H 1 29 VAL MG1 4.000 . 5.500 4.900 4.271 5.581 0.081 5 0 "[ . 1 . 2]" 1
174 1 27 ASN HA 1 27 ASN QD 4.000 . 4.800 3.395 1.770 3.917 0.030 20 0 "[ . 1 . 2]" 1
175 1 27 ASN HA 1 30 THR H 4.000 . 5.000 4.125 3.884 4.484 . 0 0 "[ . 1 . 2]" 1
176 1 27 ASN QB 1 28 LEU H 3.000 . 3.300 2.765 2.487 3.161 . 0 0 "[ . 1 . 2]" 1
177 1 27 ASN QB 1 28 LEU QB 4.000 . 5.000 4.003 3.753 4.291 . 0 0 "[ . 1 . 2]" 1
178 1 28 LEU H 1 28 LEU QD 4.000 . 4.800 3.760 3.734 3.781 . 0 0 "[ . 1 . 2]" 1
179 1 28 LEU H 1 28 LEU HG 4.000 . 6.000 4.368 4.314 4.409 . 0 0 "[ . 1 . 2]" 1
180 1 28 LEU H 1 29 VAL H 3.000 . 3.300 2.581 2.444 2.691 . 0 0 "[ . 1 . 2]" 1
181 1 28 LEU HA 1 28 LEU HG 3.000 . 3.600 2.670 2.608 2.727 . 0 0 "[ . 1 . 2]" 1
182 1 28 LEU HA 1 29 VAL H 3.000 . 3.300 3.500 3.469 3.523 0.223 4 0 "[ . 1 . 2]" 1
183 1 28 LEU HA 1 31 ARG QB 4.000 . 5.000 3.979 3.271 4.564 . 0 0 "[ . 1 . 2]" 1
184 1 28 LEU HA 1 31 ARG QD 4.000 . 4.800 3.962 2.116 4.857 0.057 11 0 "[ . 1 . 2]" 1
185 1 28 LEU QB 1 29 VAL H 3.000 . 3.300 2.204 2.053 2.375 . 0 0 "[ . 1 . 2]" 1
186 1 28 LEU QB 1 29 VAL HA 3.000 . 3.600 3.817 3.739 3.867 0.267 13 0 "[ . 1 . 2]" 1
187 1 28 LEU HG 1 29 VAL H 3.000 . 3.300 3.457 3.375 3.522 0.222 6 0 "[ . 1 . 2]" 1
188 1 28 LEU HG 1 30 THR MG 4.000 . 5.500 5.550 5.081 5.837 0.337 18 0 "[ . 1 . 2]" 1
189 1 28 LEU HG 1 31 ARG HA 4.000 . 5.000 5.310 5.173 6.395 1.395 5 1 "[ + 1 . 2]" 1
190 1 28 LEU HG 1 31 ARG QD 3.000 . 3.300 3.028 2.410 3.428 0.128 8 0 "[ . 1 . 2]" 1
191 1 29 VAL H 1 29 VAL HB 3.000 . 3.800 3.048 2.330 3.686 . 0 0 "[ . 1 . 2]" 1
192 1 29 VAL HA 1 32 GLN H 4.000 . 5.000 4.211 3.503 5.111 0.111 1 0 "[ . 1 . 2]" 1
193 1 29 VAL QG 1 30 THR MG 3.000 . 3.300 3.077 2.527 3.449 0.149 8 0 "[ . 1 . 2]" 1
194 1 30 THR H 1 30 THR MG 3.000 . 3.900 1.946 1.771 2.185 0.029 13 0 "[ . 1 . 2]" 1
195 1 30 THR H 1 33 ARG H 4.000 . 5.300 5.029 4.408 5.482 0.182 12 0 "[ . 1 . 2]" 1
196 1 30 THR HA 1 32 GLN HE22 4.000 . 5.500 4.936 2.461 5.603 0.103 8 0 "[ . 1 . 2]" 1
197 1 30 THR MG 1 31 ARG H 4.000 . 5.200 3.574 2.820 3.999 . 0 0 "[ . 1 . 2]" 1
198 1 30 THR MG 1 33 ARG QD 3.000 . 3.800 3.680 3.201 3.958 0.158 1 0 "[ . 1 . 2]" 1
199 1 31 ARG H 1 32 GLN H 4.000 . 4.200 2.902 2.514 3.195 . 0 0 "[ . 1 . 2]" 1
200 1 31 ARG HA 1 31 ARG QD 4.000 . 4.500 3.542 2.130 4.127 . 0 0 "[ . 1 . 2]" 1
201 1 31 ARG HA 1 32 GLN H 3.000 . 3.600 3.535 3.455 3.573 . 0 0 "[ . 1 . 2]" 1
202 1 32 GLN H 1 32 GLN QG 3.000 . 4.000 2.654 1.721 3.755 0.079 20 0 "[ . 1 . 2]" 1
203 1 32 GLN QB 1 33 ARG H 3.000 . 4.000 3.481 2.855 4.033 0.033 17 0 "[ . 1 . 2]" 1
204 1 32 GLN QE 1 33 ARG QG 4.000 . 4.700 4.559 1.793 4.872 0.172 1 0 "[ . 1 . 2]" 1
205 1 32 GLN HE21 1 34 TYR H 4.000 . 5.000 3.976 1.887 5.063 0.063 19 0 "[ . 1 . 2]" 1
206 1 32 GLN HE21 1 34 TYR HA 4.000 . 5.000 4.487 3.090 5.373 0.373 12 0 "[ . 1 . 2]" 1
207 1 33 ARG H 1 33 ARG QG 4.000 . 4.700 3.345 2.402 4.170 . 0 0 "[ . 1 . 2]" 1
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