NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
383990 |
1k8v   |
5192 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1k8v
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 206
_Distance_constraint_stats_list.Viol_count 974
_Distance_constraint_stats_list.Viol_total 892.493
_Distance_constraint_stats_list.Viol_max 0.149
_Distance_constraint_stats_list.Viol_rms 0.0254
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0108
_Distance_constraint_stats_list.Viol_average_violations_only 0.0458
_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 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 LYS 0.289 0.099 17 0 "[ . 1 . 2]"
1 4 ASP 0.030 0.023 17 0 "[ . 1 . 2]"
1 5 PHE 0.069 0.023 17 0 "[ . 1 . 2]"
1 6 ILE 0.428 0.149 3 0 "[ . 1 . 2]"
1 7 VAL 2.122 0.132 8 0 "[ . 1 . 2]"
1 8 ASN 0.121 0.026 8 0 "[ . 1 . 2]"
1 9 PRO 0.110 0.023 15 0 "[ . 1 . 2]"
1 10 SER 1.246 0.118 9 0 "[ . 1 . 2]"
1 11 ASP 0.837 0.060 1 0 "[ . 1 . 2]"
1 12 LEU 0.588 0.057 15 0 "[ . 1 . 2]"
1 13 VAL 0.713 0.089 1 0 "[ . 1 . 2]"
1 14 LEU 0.813 0.121 15 0 "[ . 1 . 2]"
1 15 ASP 0.671 0.120 3 0 "[ . 1 . 2]"
1 16 ASN 0.096 0.021 5 0 "[ . 1 . 2]"
1 17 LYS 0.967 0.102 6 0 "[ . 1 . 2]"
1 18 ALA 1.232 0.109 6 0 "[ . 1 . 2]"
1 19 ALA 1.192 0.081 5 0 "[ . 1 . 2]"
1 20 LEU 0.298 0.020 14 0 "[ . 1 . 2]"
1 21 ARG 3.557 0.103 7 0 "[ . 1 . 2]"
1 22 ASP 5.805 0.095 18 0 "[ . 1 . 2]"
1 23 TYR 3.313 0.078 7 0 "[ . 1 . 2]"
1 24 LEU 4.474 0.081 14 0 "[ . 1 . 2]"
1 25 ARG 4.884 0.095 18 0 "[ . 1 . 2]"
1 26 GLN 4.528 0.117 18 0 "[ . 1 . 2]"
1 27 ILE 1.209 0.067 6 0 "[ . 1 . 2]"
1 28 ASN 3.366 0.084 10 0 "[ . 1 . 2]"
1 29 GLU 5.424 0.094 1 0 "[ . 1 . 2]"
1 30 TYR 5.699 0.109 9 0 "[ . 1 . 2]"
1 31 PHE 5.231 0.115 5 0 "[ . 1 . 2]"
1 32 ALA 1.928 0.081 1 0 "[ . 1 . 2]"
1 33 ILE 1.304 0.104 5 0 "[ . 1 . 2]"
1 34 ILE 1.577 0.146 5 0 "[ . 1 . 2]"
1 35 GLY 0.592 0.063 13 0 "[ . 1 . 2]"
1 36 ARG 0.093 0.011 1 0 "[ . 1 . 2]"
1 37 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 38 ARG 0.227 0.078 16 0 "[ . 1 . 2]"
1 39 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 ASP QB 1 3 LYS H 6.000 . 6.000 3.247 1.972 4.030 . 0 0 "[ . 1 . 2]" 1
2 1 3 LYS H 1 3 LYS HA 2.800 . 2.800 2.762 2.273 2.899 0.099 17 0 "[ . 1 . 2]" 1
3 1 4 ASP H 1 5 PHE H 2.800 . 2.800 2.395 1.995 2.823 0.023 17 0 "[ . 1 . 2]" 1
4 1 4 ASP QB 1 5 PHE H 6.000 . 6.000 3.497 2.429 4.042 . 0 0 "[ . 1 . 2]" 1
5 1 5 PHE H 1 6 ILE H 3.400 . 3.400 3.181 2.241 3.412 0.012 14 0 "[ . 1 . 2]" 1
6 1 5 PHE HA 1 6 ILE H 2.800 . 2.800 2.419 2.209 2.802 0.002 13 0 "[ . 1 . 2]" 1
7 1 5 PHE QB 1 6 ILE H 6.000 . 6.000 3.905 3.720 4.053 . 0 0 "[ . 1 . 2]" 1
8 1 6 ILE H 1 6 ILE HB 3.400 . 3.400 3.069 2.619 3.549 0.149 3 0 "[ . 1 . 2]" 1
9 1 6 ILE H 1 7 VAL H 3.400 . 3.400 3.151 2.616 3.416 0.016 2 0 "[ . 1 . 2]" 1
10 1 6 ILE HA 1 7 VAL H 2.800 . 2.800 2.566 2.289 2.815 0.015 9 0 "[ . 1 . 2]" 1
11 1 7 VAL H 1 7 VAL HA 2.800 . 2.800 2.732 2.269 2.917 0.117 6 0 "[ . 1 . 2]" 1
12 1 7 VAL H 1 7 VAL HB 3.400 . 3.400 3.124 2.596 3.532 0.132 8 0 "[ . 1 . 2]" 1
13 1 7 VAL H 1 8 ASN H 3.400 . 3.400 3.186 2.751 3.426 0.026 8 0 "[ . 1 . 2]" 1
14 1 7 VAL HA 1 8 ASN H 2.800 . 2.800 2.591 2.223 2.780 . 0 0 "[ . 1 . 2]" 1
15 1 7 VAL HB 1 8 ASN H 5.000 . 5.000 4.487 4.255 4.660 . 0 0 "[ . 1 . 2]" 1
16 1 7 VAL MG1 1 8 ASN H 6.000 . 6.000 3.943 3.317 4.378 . 0 0 "[ . 1 . 2]" 1
17 1 7 VAL MG2 1 8 ASN H 6.000 . 6.000 4.071 3.529 4.366 . 0 0 "[ . 1 . 2]" 1
18 1 8 ASN H 1 8 ASN QB 3.800 . 3.800 2.916 2.396 3.310 . 0 0 "[ . 1 . 2]" 1
19 1 8 ASN HA 1 9 PRO HD2 5.000 . 5.000 2.530 1.983 3.134 . 0 0 "[ . 1 . 2]" 1
20 1 8 ASN HA 1 9 PRO HD3 5.000 . 5.000 2.571 1.870 3.248 . 0 0 "[ . 1 . 2]" 1
21 1 8 ASN HA 1 10 SER H 5.000 . 5.000 4.451 3.772 5.003 0.003 6 0 "[ . 1 . 2]" 1
22 1 8 ASN QB 1 9 PRO QD 7.000 . 7.000 3.470 2.008 3.865 . 0 0 "[ . 1 . 2]" 1
23 1 8 ASN QB 1 11 ASP H 6.000 . 6.000 4.345 2.472 5.365 . 0 0 "[ . 1 . 2]" 1
24 1 9 PRO HA 1 10 SER H 2.800 . 2.800 2.575 2.298 2.812 0.012 9 0 "[ . 1 . 2]" 1
25 1 9 PRO HA 1 11 ASP H 6.000 3.000 6.000 4.003 3.346 4.604 . 0 0 "[ . 1 . 2]" 1
26 1 9 PRO HA 1 12 LEU H 5.000 . 5.000 4.916 4.630 5.023 0.023 15 0 "[ . 1 . 2]" 1
27 1 10 SER H 1 10 SER HA 2.800 . 2.800 2.574 2.271 2.918 0.118 9 0 "[ . 1 . 2]" 1
28 1 10 SER H 1 10 SER QB 3.800 . 3.800 2.972 2.504 3.389 . 0 0 "[ . 1 . 2]" 1
29 1 10 SER H 1 11 ASP H 2.800 . 2.800 2.519 1.991 2.817 0.017 18 0 "[ . 1 . 2]" 1
30 1 10 SER HA 1 11 ASP H 2.800 . 2.800 2.822 2.779 2.860 0.060 1 0 "[ . 1 . 2]" 1
31 1 10 SER QB 1 11 ASP H 6.000 . 6.000 3.885 3.803 4.059 . 0 0 "[ . 1 . 2]" 1
32 1 11 ASP H 1 11 ASP QB 3.800 . 3.800 3.048 2.684 3.383 . 0 0 "[ . 1 . 2]" 1
33 1 11 ASP H 1 12 LEU H 3.400 . 3.400 2.525 1.949 3.132 . 0 0 "[ . 1 . 2]" 1
34 1 11 ASP HA 1 12 LEU H 2.800 . 2.800 2.744 2.334 2.857 0.057 15 0 "[ . 1 . 2]" 1
35 1 12 LEU H 1 12 LEU MD1 5.000 . 5.000 3.948 2.981 4.190 . 0 0 "[ . 1 . 2]" 1
36 1 12 LEU H 1 12 LEU MD2 5.000 . 5.000 3.688 2.005 4.172 . 0 0 "[ . 1 . 2]" 1
37 1 12 LEU H 1 13 VAL MG1 5.000 . 5.000 3.602 2.767 4.181 . 0 0 "[ . 1 . 2]" 1
38 1 12 LEU HA 1 13 VAL H 2.800 . 2.800 2.427 2.137 2.843 0.043 1 0 "[ . 1 . 2]" 1
39 1 12 LEU HA 1 13 VAL HB 5.000 . 5.000 4.866 4.624 5.020 0.020 20 0 "[ . 1 . 2]" 1
40 1 12 LEU QB 1 13 VAL H 6.000 . 6.000 3.858 3.443 4.028 . 0 0 "[ . 1 . 2]" 1
41 1 13 VAL H 1 13 VAL HB 3.400 . 3.400 3.387 2.967 3.489 0.089 1 0 "[ . 1 . 2]" 1
42 1 13 VAL H 1 14 LEU H 3.400 . 3.400 3.011 2.074 3.418 0.018 9 0 "[ . 1 . 2]" 1
43 1 13 VAL HA 1 14 LEU H 2.800 . 2.800 2.472 2.208 2.818 0.018 2 0 "[ . 1 . 2]" 1
44 1 13 VAL HB 1 14 LEU H 5.000 . 5.000 4.612 4.519 4.657 . 0 0 "[ . 1 . 2]" 1
45 1 13 VAL MG1 1 14 LEU H 5.000 . 5.000 4.004 3.700 4.178 . 0 0 "[ . 1 . 2]" 1
46 1 14 LEU H 1 14 LEU HA 2.800 . 2.800 2.646 2.272 2.921 0.121 15 0 "[ . 1 . 2]" 1
47 1 14 LEU H 1 15 ASP H 3.400 . 3.400 3.081 2.019 3.432 0.032 9 0 "[ . 1 . 2]" 1
48 1 14 LEU HA 1 15 ASP H 2.800 . 2.800 2.431 2.204 2.816 0.016 16 0 "[ . 1 . 2]" 1
49 1 14 LEU HA 1 17 LYS H 6.000 3.000 6.000 5.063 3.171 6.008 0.008 19 0 "[ . 1 . 2]" 1
50 1 15 ASP H 1 15 ASP HA 2.800 . 2.800 2.820 2.749 2.920 0.120 3 0 "[ . 1 . 2]" 1
51 1 15 ASP H 1 16 ASN H 3.400 . 3.400 2.664 1.989 3.196 . 0 0 "[ . 1 . 2]" 1
52 1 15 ASP QB 1 16 ASN H 6.000 . 6.000 2.904 1.962 3.905 . 0 0 "[ . 1 . 2]" 1
53 1 16 ASN H 1 16 ASN QB 3.800 . 3.800 2.894 2.157 3.335 . 0 0 "[ . 1 . 2]" 1
54 1 16 ASN HA 1 17 LYS H 2.800 . 2.800 2.534 2.164 2.821 0.021 5 0 "[ . 1 . 2]" 1
55 1 17 LYS H 1 17 LYS HA 2.800 . 2.800 2.515 2.272 2.902 0.102 6 0 "[ . 1 . 2]" 1
56 1 17 LYS H 1 17 LYS QB 3.800 . 3.800 2.950 2.180 3.364 . 0 0 "[ . 1 . 2]" 1
57 1 17 LYS H 1 18 ALA H 3.400 . 3.400 2.764 1.979 3.189 . 0 0 "[ . 1 . 2]" 1
58 1 17 LYS HA 1 18 ALA H 2.800 . 2.800 2.768 2.588 2.833 0.033 12 0 "[ . 1 . 2]" 1
59 1 17 LYS HA 1 20 LEU H 3.400 . 3.400 3.372 3.233 3.420 0.020 14 0 "[ . 1 . 2]" 1
60 1 17 LYS HA 1 20 LEU QB 6.000 . 6.000 2.450 2.052 3.226 . 0 0 "[ . 1 . 2]" 1
61 1 18 ALA H 1 18 ALA HA 2.800 . 2.800 2.840 2.752 2.909 0.109 6 0 "[ . 1 . 2]" 1
62 1 18 ALA HA 1 21 ARG QB 6.000 . 6.000 4.017 3.240 5.165 . 0 0 "[ . 1 . 2]" 1
63 1 18 ALA HA 1 22 ASP H 5.000 . 5.000 4.950 4.529 5.031 0.031 18 0 "[ . 1 . 2]" 1
64 1 19 ALA H 1 19 ALA HA 2.800 . 2.800 2.825 2.781 2.881 0.081 5 0 "[ . 1 . 2]" 1
65 1 19 ALA H 1 20 LEU H 3.400 . 3.400 2.562 2.170 2.719 . 0 0 "[ . 1 . 2]" 1
66 1 19 ALA HA 1 22 ASP H 2.800 . 2.800 2.833 2.811 2.866 0.066 14 0 "[ . 1 . 2]" 1
67 1 19 ALA HA 1 22 ASP QB 6.000 . 6.000 2.135 1.937 2.504 . 0 0 "[ . 1 . 2]" 1
68 1 19 ALA MB 1 20 LEU H 4.400 . 4.400 2.850 2.552 3.083 . 0 0 "[ . 1 . 2]" 1
69 1 20 LEU H 1 20 LEU HA 2.800 . 2.800 2.774 2.755 2.791 . 0 0 "[ . 1 . 2]" 1
70 1 20 LEU HA 1 23 TYR H 5.000 . 5.000 3.772 3.523 4.105 . 0 0 "[ . 1 . 2]" 1
71 1 20 LEU HA 1 23 TYR QB 4.400 . 4.400 3.060 2.699 3.376 . 0 0 "[ . 1 . 2]" 1
72 1 20 LEU HA 1 23 TYR QD 7.500 . 7.500 4.415 3.392 5.037 . 0 0 "[ . 1 . 2]" 1
73 1 20 LEU HA 1 24 LEU H 5.000 . 5.000 4.997 4.869 5.018 0.018 2 0 "[ . 1 . 2]" 1
74 1 20 LEU MD1 1 23 TYR QB 7.000 . 7.000 4.028 3.386 5.143 . 0 0 "[ . 1 . 2]" 1
75 1 20 LEU MD1 1 23 TYR QD 8.500 . 8.500 4.592 4.094 5.122 . 0 0 "[ . 1 . 2]" 1
76 1 20 LEU MD1 1 23 TYR QE 8.500 . 8.500 6.024 5.544 6.311 . 0 0 "[ . 1 . 2]" 1
77 1 20 LEU MD2 1 23 TYR QB 7.000 . 7.000 4.191 3.695 5.008 . 0 0 "[ . 1 . 2]" 1
78 1 20 LEU MD2 1 23 TYR QD 8.500 . 8.500 4.805 3.738 5.191 . 0 0 "[ . 1 . 2]" 1
79 1 20 LEU MD2 1 23 TYR QE 8.500 . 8.500 6.111 5.149 6.309 . 0 0 "[ . 1 . 2]" 1
80 1 21 ARG H 1 21 ARG HA 2.800 . 2.800 2.883 2.866 2.903 0.103 7 0 "[ . 1 . 2]" 1
81 1 21 ARG H 1 22 ASP H 3.400 . 3.400 2.251 2.118 2.338 . 0 0 "[ . 1 . 2]" 1
82 1 21 ARG HA 1 22 ASP H 3.400 . 3.400 3.467 3.430 3.489 0.089 16 0 "[ . 1 . 2]" 1
83 1 21 ARG HA 1 24 LEU H 3.400 . 3.400 3.428 3.409 3.455 0.055 3 0 "[ . 1 . 2]" 1
84 1 21 ARG HA 1 24 LEU QB 6.000 . 6.000 2.989 2.661 4.001 . 0 0 "[ . 1 . 2]" 1
85 1 21 ARG QB 1 22 ASP H 6.000 . 6.000 2.912 2.703 3.522 . 0 0 "[ . 1 . 2]" 1
86 1 22 ASP H 1 22 ASP HA 2.800 . 2.800 2.843 2.833 2.870 0.070 3 0 "[ . 1 . 2]" 1
87 1 22 ASP H 1 22 ASP QB 3.800 . 3.800 2.227 2.077 2.521 . 0 0 "[ . 1 . 2]" 1
88 1 22 ASP H 1 23 TYR H 2.800 . 2.800 2.462 2.331 2.512 . 0 0 "[ . 1 . 2]" 1
89 1 22 ASP H 1 24 LEU H 5.000 . 5.000 3.944 3.843 4.074 . 0 0 "[ . 1 . 2]" 1
90 1 22 ASP HA 1 23 TYR H 3.400 . 3.400 3.465 3.442 3.478 0.078 7 0 "[ . 1 . 2]" 1
91 1 22 ASP HA 1 25 ARG H 2.800 . 2.800 2.874 2.855 2.895 0.095 18 0 "[ . 1 . 2]" 1
92 1 22 ASP HA 1 25 ARG QB 4.400 . 4.400 2.290 1.993 3.122 . 0 0 "[ . 1 . 2]" 1
93 1 22 ASP QB 1 23 TYR H 6.000 . 6.000 2.818 2.695 2.903 . 0 0 "[ . 1 . 2]" 1
94 1 23 TYR H 1 23 TYR HA 2.800 . 2.800 2.811 2.802 2.829 0.029 14 0 "[ . 1 . 2]" 1
95 1 23 TYR H 1 23 TYR QB 3.800 . 3.800 2.217 2.089 2.269 . 0 0 "[ . 1 . 2]" 1
96 1 23 TYR H 1 24 LEU H 3.400 . 3.400 2.539 2.488 2.572 . 0 0 "[ . 1 . 2]" 1
97 1 23 TYR HA 1 24 LEU H 3.400 . 3.400 3.458 3.417 3.474 0.074 8 0 "[ . 1 . 2]" 1
98 1 23 TYR HA 1 26 GLN H 3.400 . 3.400 3.432 3.416 3.455 0.055 14 0 "[ . 1 . 2]" 1
99 1 23 TYR HA 1 26 GLN QB 3.800 . 3.800 3.026 2.817 3.315 . 0 0 "[ . 1 . 2]" 1
100 1 23 TYR QB 1 24 LEU H 4.400 . 4.400 2.784 2.705 2.986 . 0 0 "[ . 1 . 2]" 1
101 1 23 TYR QD 1 24 LEU H 7.500 . 7.500 4.282 3.702 4.616 . 0 0 "[ . 1 . 2]" 1
102 1 23 TYR QD 1 24 LEU HA 7.500 . 7.500 4.355 3.392 5.002 . 0 0 "[ . 1 . 2]" 1
103 1 23 TYR QD 1 27 ILE MD 8.500 . 8.500 3.697 2.410 5.557 . 0 0 "[ . 1 . 2]" 1
104 1 23 TYR QD 1 27 ILE MG 8.500 . 8.500 5.393 4.768 5.786 . 0 0 "[ . 1 . 2]" 1
105 1 23 TYR QE 1 27 ILE MD 8.500 . 8.500 3.316 1.987 4.834 . 0 0 "[ . 1 . 2]" 1
106 1 23 TYR QE 1 27 ILE QG 8.500 . 8.500 3.896 3.111 4.956 . 0 0 "[ . 1 . 2]" 1
107 1 23 TYR QE 1 27 ILE MG 8.500 . 8.500 5.741 5.056 6.304 . 0 0 "[ . 1 . 2]" 1
108 1 24 LEU H 1 24 LEU HA 2.800 . 2.800 2.868 2.856 2.881 0.081 14 0 "[ . 1 . 2]" 1
109 1 24 LEU H 1 25 ARG H 2.800 . 2.800 2.324 2.225 2.379 . 0 0 "[ . 1 . 2]" 1
110 1 24 LEU HA 1 25 ARG H 3.400 . 3.400 3.459 3.424 3.481 0.081 18 0 "[ . 1 . 2]" 1
111 1 24 LEU HA 1 26 GLN H 5.000 . 5.000 4.076 3.869 4.178 . 0 0 "[ . 1 . 2]" 1
112 1 24 LEU HA 1 27 ILE H 3.400 . 3.400 3.275 3.064 3.410 0.010 6 0 "[ . 1 . 2]" 1
113 1 24 LEU HA 1 27 ILE HB 3.400 . 3.400 2.258 1.969 2.581 . 0 0 "[ . 1 . 2]" 1
114 1 24 LEU HA 1 27 ILE MD 6.000 . 6.000 3.784 2.527 4.955 . 0 0 "[ . 1 . 2]" 1
115 1 24 LEU HA 1 27 ILE QG 6.000 . 6.000 3.726 2.910 4.510 . 0 0 "[ . 1 . 2]" 1
116 1 24 LEU HA 1 27 ILE MG 4.400 . 4.400 3.161 2.842 3.655 . 0 0 "[ . 1 . 2]" 1
117 1 25 ARG H 1 25 ARG HA 2.800 . 2.800 2.865 2.840 2.889 0.089 3 0 "[ . 1 . 2]" 1
118 1 25 ARG HA 1 26 GLN H 3.400 . 3.400 3.446 3.408 3.465 0.065 15 0 "[ . 1 . 2]" 1
119 1 25 ARG HA 1 28 ASN QB 6.000 . 6.000 4.731 3.943 5.349 . 0 0 "[ . 1 . 2]" 1
120 1 26 GLN H 1 26 GLN HA 2.800 . 2.800 2.906 2.883 2.917 0.117 18 0 "[ . 1 . 2]" 1
121 1 26 GLN H 1 27 ILE H 2.800 . 2.800 2.167 2.000 2.296 . 0 0 "[ . 1 . 2]" 1
122 1 26 GLN H 1 27 ILE MG 6.000 . 6.000 4.619 4.455 5.014 . 0 0 "[ . 1 . 2]" 1
123 1 26 GLN HA 1 27 ILE H 3.400 . 3.400 3.390 3.294 3.444 0.044 13 0 "[ . 1 . 2]" 1
124 1 26 GLN HA 1 29 GLU H 2.800 . 2.800 2.829 2.811 2.862 0.062 14 0 "[ . 1 . 2]" 1
125 1 26 GLN QB 1 27 ILE H 6.000 . 6.000 3.134 2.902 3.368 . 0 0 "[ . 1 . 2]" 1
126 1 27 ILE H 1 27 ILE HA 2.800 . 2.800 2.755 2.743 2.782 . 0 0 "[ . 1 . 2]" 1
127 1 27 ILE H 1 27 ILE HB 2.800 . 2.800 2.141 2.114 2.158 . 0 0 "[ . 1 . 2]" 1
128 1 27 ILE HA 1 28 ASN H 5.000 . 5.000 3.527 3.512 3.543 . 0 0 "[ . 1 . 2]" 1
129 1 27 ILE HA 1 30 TYR H 5.000 . 5.000 4.392 4.279 4.564 . 0 0 "[ . 1 . 2]" 1
130 1 27 ILE HA 1 30 TYR QB 4.400 . 4.400 2.969 2.785 3.237 . 0 0 "[ . 1 . 2]" 1
131 1 27 ILE HA 1 30 TYR QD 7.500 . 7.500 4.347 3.116 4.941 . 0 0 "[ . 1 . 2]" 1
132 1 27 ILE HA 1 31 PHE H 5.000 . 5.000 4.974 4.682 5.017 0.017 9 0 "[ . 1 . 2]" 1
133 1 27 ILE HB 1 28 ASN H 3.400 . 3.400 3.395 3.018 3.467 0.067 6 0 "[ . 1 . 2]" 1
134 1 27 ILE MD 1 30 TYR QB 7.000 . 7.000 4.132 3.351 5.201 . 0 0 "[ . 1 . 2]" 1
135 1 27 ILE MD 1 31 PHE QD 8.500 . 8.500 4.199 2.386 5.754 . 0 0 "[ . 1 . 2]" 1
136 1 27 ILE MD 1 31 PHE QE 8.500 . 8.500 3.870 2.003 5.862 . 0 0 "[ . 1 . 2]" 1
137 1 27 ILE QG 1 28 ASN H 6.000 . 6.000 4.330 4.130 4.553 . 0 0 "[ . 1 . 2]" 1
138 1 27 ILE MG 1 28 ASN H 6.000 . 6.000 1.997 1.885 2.512 . 0 0 "[ . 1 . 2]" 1
139 1 27 ILE MG 1 28 ASN HA 6.000 . 6.000 2.957 2.932 3.031 . 0 0 "[ . 1 . 2]" 1
140 1 27 ILE MG 1 30 TYR QB 7.000 . 7.000 4.659 4.365 4.830 . 0 0 "[ . 1 . 2]" 1
141 1 27 ILE MG 1 31 PHE QD 8.500 . 8.500 4.280 3.458 5.256 . 0 0 "[ . 1 . 2]" 1
142 1 27 ILE MG 1 31 PHE QE 8.500 . 8.500 5.069 3.480 6.132 . 0 0 "[ . 1 . 2]" 1
143 1 28 ASN H 1 28 ASN HA 2.800 . 2.800 2.865 2.850 2.884 0.084 10 0 "[ . 1 . 2]" 1
144 1 28 ASN H 1 28 ASN QB 3.800 . 3.800 2.182 2.093 2.392 . 0 0 "[ . 1 . 2]" 1
145 1 28 ASN H 1 29 GLU H 2.800 . 2.800 2.420 2.320 2.481 . 0 0 "[ . 1 . 2]" 1
146 1 28 ASN HA 1 31 PHE H 3.400 . 3.400 3.460 3.443 3.469 0.069 6 0 "[ . 1 . 2]" 1
147 1 28 ASN QB 1 29 GLU H 6.000 . 6.000 2.966 2.891 3.060 . 0 0 "[ . 1 . 2]" 1
148 1 29 GLU H 1 29 GLU HA 2.800 . 2.800 2.892 2.889 2.894 0.094 1 0 "[ . 1 . 2]" 1
149 1 29 GLU H 1 30 TYR H 2.800 . 2.800 2.793 2.769 2.809 0.009 14 0 "[ . 1 . 2]" 1
150 1 29 GLU HA 1 30 TYR H 2.800 . 2.800 2.883 2.870 2.894 0.094 13 0 "[ . 1 . 2]" 1
151 1 29 GLU HA 1 32 ALA H 3.400 . 3.400 3.466 3.454 3.481 0.081 1 0 "[ . 1 . 2]" 1
152 1 29 GLU HA 1 32 ALA MB 4.400 . 4.400 2.622 2.465 2.819 . 0 0 "[ . 1 . 2]" 1
153 1 30 TYR H 1 30 TYR HA 2.800 . 2.800 2.907 2.905 2.909 0.109 9 0 "[ . 1 . 2]" 1
154 1 30 TYR H 1 31 PHE H 3.400 . 3.400 1.783 1.771 1.791 0.029 5 0 "[ . 1 . 2]" 1
155 1 30 TYR HA 1 31 PHE H 3.400 . 3.400 3.473 3.470 3.478 0.078 10 0 "[ . 1 . 2]" 1
156 1 30 TYR HA 1 34 ILE H 5.000 . 5.000 4.821 4.277 5.018 0.018 1 0 "[ . 1 . 2]" 1
157 1 30 TYR QB 1 31 PHE H 3.800 . 3.800 2.769 2.675 2.854 . 0 0 "[ . 1 . 2]" 1
158 1 30 TYR QD 1 31 PHE H 7.500 . 7.500 4.414 3.726 4.687 . 0 0 "[ . 1 . 2]" 1
159 1 30 TYR QD 1 31 PHE HA 7.500 . 7.500 4.498 3.267 5.514 . 0 0 "[ . 1 . 2]" 1
160 1 30 TYR QD 1 34 ILE MD 8.500 . 8.500 3.898 1.926 5.535 . 0 0 "[ . 1 . 2]" 1
161 1 30 TYR QD 1 34 ILE MG 8.500 . 8.500 4.559 2.443 6.186 . 0 0 "[ . 1 . 2]" 1
162 1 30 TYR QE 1 34 ILE MD 8.500 . 8.500 4.290 2.977 6.304 . 0 0 "[ . 1 . 2]" 1
163 1 30 TYR QE 1 34 ILE MG 8.500 . 8.500 5.184 3.043 6.226 . 0 0 "[ . 1 . 2]" 1
164 1 31 PHE H 1 31 PHE HA 2.800 . 2.800 2.893 2.870 2.915 0.115 5 0 "[ . 1 . 2]" 1
165 1 31 PHE H 1 31 PHE QB 3.800 . 3.800 2.253 2.121 2.533 . 0 0 "[ . 1 . 2]" 1
166 1 31 PHE H 1 32 ALA H 3.400 . 3.400 2.230 2.077 2.341 . 0 0 "[ . 1 . 2]" 1
167 1 31 PHE HA 1 32 ALA H 3.400 . 3.400 3.406 3.358 3.435 0.035 13 0 "[ . 1 . 2]" 1
168 1 31 PHE HA 1 34 ILE H 5.000 . 5.000 3.704 3.357 4.044 . 0 0 "[ . 1 . 2]" 1
169 1 31 PHE HA 1 34 ILE MD 6.000 . 6.000 3.750 1.971 4.959 . 0 0 "[ . 1 . 2]" 1
170 1 31 PHE HA 1 34 ILE QG 6.000 . 6.000 3.917 1.930 5.347 . 0 0 "[ . 1 . 2]" 1
171 1 31 PHE HA 1 34 ILE MG 6.000 . 6.000 3.544 1.873 5.000 . 0 0 "[ . 1 . 2]" 1
172 1 31 PHE HA 1 35 GLY H 5.000 . 5.000 3.526 2.614 5.005 0.005 18 0 "[ . 1 . 2]" 1
173 1 31 PHE HA 1 36 ARG H 6.000 3.000 6.000 5.286 3.801 6.009 0.009 10 0 "[ . 1 . 2]" 1
174 1 31 PHE QB 1 32 ALA H 6.000 . 6.000 3.150 3.049 3.286 . 0 0 "[ . 1 . 2]" 1
175 1 31 PHE QD 1 34 ILE MD 8.500 . 8.500 4.222 2.311 5.399 . 0 0 "[ . 1 . 2]" 1
176 1 31 PHE QE 1 34 ILE MD 8.500 . 8.500 4.610 3.045 6.304 . 0 0 "[ . 1 . 2]" 1
177 1 32 ALA H 1 32 ALA HA 2.800 . 2.800 2.815 2.787 2.848 0.048 18 0 "[ . 1 . 2]" 1
178 1 32 ALA H 1 33 ILE H 3.400 . 3.400 2.675 2.499 2.816 . 0 0 "[ . 1 . 2]" 1
179 1 32 ALA HA 1 36 ARG H 6.000 3.000 6.000 4.177 2.992 6.005 0.008 1 0 "[ . 1 . 2]" 1
180 1 32 ALA MB 1 33 ILE H 6.000 . 6.000 2.615 2.348 2.841 . 0 0 "[ . 1 . 2]" 1
181 1 32 ALA MB 1 33 ILE HA 5.000 . 5.000 3.829 3.728 3.933 . 0 0 "[ . 1 . 2]" 1
182 1 33 ILE H 1 33 ILE HA 2.800 . 2.800 2.864 2.826 2.904 0.104 5 0 "[ . 1 . 2]" 1
183 1 33 ILE H 1 33 ILE HB 3.400 . 3.400 2.616 2.581 2.651 . 0 0 "[ . 1 . 2]" 1
184 1 33 ILE HA 1 34 ILE H 5.000 . 5.000 3.562 3.517 3.574 . 0 0 "[ . 1 . 2]" 1
185 1 33 ILE HA 1 36 ARG H 6.000 3.000 6.000 4.740 3.669 6.010 0.010 16 0 "[ . 1 . 2]" 1
186 1 33 ILE HB 1 34 ILE H 3.400 . 3.400 2.176 1.927 2.725 . 0 0 "[ . 1 . 2]" 1
187 1 33 ILE MD 1 34 ILE H 6.000 . 6.000 3.909 3.232 4.526 . 0 0 "[ . 1 . 2]" 1
188 1 33 ILE QG 1 34 ILE H 6.000 . 6.000 3.857 3.625 4.178 . 0 0 "[ . 1 . 2]" 1
189 1 34 ILE H 1 34 ILE HA 2.800 . 2.800 2.801 2.776 2.900 0.100 8 0 "[ . 1 . 2]" 1
190 1 34 ILE H 1 34 ILE HB 3.400 . 3.400 2.809 2.437 3.546 0.146 5 0 "[ . 1 . 2]" 1
191 1 34 ILE H 1 35 GLY H 2.800 . 2.800 2.681 2.578 2.812 0.012 8 0 "[ . 1 . 2]" 1
192 1 34 ILE HA 1 35 GLY H 3.400 . 3.400 3.407 2.973 3.463 0.063 13 0 "[ . 1 . 2]" 1
193 1 34 ILE HA 1 36 ARG H 6.000 3.000 6.000 4.870 3.575 6.011 0.011 1 0 "[ . 1 . 2]" 1
194 1 34 ILE HB 1 35 GLY H 5.000 . 5.000 3.720 3.084 4.163 . 0 0 "[ . 1 . 2]" 1
195 1 34 ILE MG 1 35 GLY H 6.000 . 6.000 3.424 1.975 4.256 . 0 0 "[ . 1 . 2]" 1
196 1 35 GLY H 1 36 ARG H 3.400 . 3.400 2.732 1.971 3.213 . 0 0 "[ . 1 . 2]" 1
197 1 35 GLY QA 1 36 ARG H 4.400 . 4.400 2.596 2.221 2.930 . 0 0 "[ . 1 . 2]" 1
198 1 36 ARG H 1 37 PRO QD 6.000 . 6.000 3.458 2.108 4.340 . 0 0 "[ . 1 . 2]" 1
199 1 36 ARG HA 1 37 PRO HD2 3.400 . 3.400 2.387 1.975 2.803 . 0 0 "[ . 1 . 2]" 1
200 1 36 ARG HA 1 37 PRO HD3 3.400 . 3.400 2.406 1.963 2.999 . 0 0 "[ . 1 . 2]" 1
201 1 36 ARG QB 1 37 PRO QD 7.000 . 7.000 3.309 1.941 3.858 . 0 0 "[ . 1 . 2]" 1
202 1 37 PRO HA 1 38 ARG H 2.800 . 2.800 2.340 2.165 2.681 . 0 0 "[ . 1 . 2]" 1
203 1 37 PRO QB 1 38 ARG H 6.000 . 6.000 3.308 2.193 4.007 . 0 0 "[ . 1 . 2]" 1
204 1 38 ARG H 1 38 ARG HA 2.800 . 2.800 2.732 2.274 2.878 0.078 16 0 "[ . 1 . 2]" 1
205 1 38 ARG H 1 39 PHE H 5.000 . 5.000 4.085 2.271 4.636 . 0 0 "[ . 1 . 2]" 1
206 1 38 ARG HA 1 39 PHE H 2.800 . 2.800 2.341 2.143 2.689 . 0 0 "[ . 1 . 2]" 1
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