NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
368551 |
1awy   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1awy
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 281
_Distance_constraint_stats_list.Viol_count 44
_Distance_constraint_stats_list.Viol_total 5.405
_Distance_constraint_stats_list.Viol_max 0.832
_Distance_constraint_stats_list.Viol_rms 0.0904
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0192
_Distance_constraint_stats_list.Viol_average_violations_only 0.1228
_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 GLU 0.011 0.009 1 0 "[ ]"
1 3 CGU 0.100 0.051 1 0 "[ ]"
1 4 CGU 0.266 0.249 1 0 "[ ]"
1 5 LEU 0.025 0.016 1 0 "[ ]"
1 6 GLN 0.005 0.005 1 0 "[ ]"
1 7 CGU 0.650 0.650 1 1 [+]
1 8 ASN 1.367 0.701 1 1 [+]
1 9 GLN 0.042 0.042 1 0 "[ ]"
1 10 CGU 1.435 0.832 1 1 [+]
1 11 LEU 1.037 0.701 1 1 [+]
1 12 ILE 0.289 0.185 1 0 "[ ]"
1 13 ARG 0.427 0.094 1 0 "[ ]"
1 14 CGU 0.583 0.451 1 0 "[ ]"
1 15 LYS 0.053 0.052 1 0 "[ ]"
1 16 SER 0.118 0.052 1 0 "[ ]"
1 17 ASN 0.254 0.254 1 0 "[ ]"
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 GLU H 1 2 GLU HA 2.700 2.200 3.200 3.049 3.049 3.049 . 0 0 "[ ]" 1
2 1 2 GLU H 1 2 GLU HB2 3.000 2.400 4.100 2.655 2.655 2.655 . 0 0 "[ ]" 1
3 1 2 GLU H 1 2 GLU HB3 3.000 2.400 4.100 3.818 3.818 3.818 . 0 0 "[ ]" 1
4 1 2 GLU HA 1 2 GLU HB2 3.400 2.700 4.600 3.100 3.100 3.100 . 0 0 "[ ]" 1
5 1 2 GLU HA 1 2 GLU HB3 3.400 2.700 4.600 2.691 2.691 2.691 0.009 1 0 "[ ]" 1
6 1 2 GLU HA 1 3 CGU H 3.100 2.500 3.700 2.499 2.499 2.499 0.001 1 0 "[ ]" 1
7 1 2 GLU HB2 1 3 CGU H 3.400 2.700 4.600 4.455 4.455 4.455 . 0 0 "[ ]" 1
8 1 2 GLU HB3 1 3 CGU H 3.400 2.700 4.600 4.394 4.394 4.394 . 0 0 "[ ]" 1
9 1 3 CGU H 1 3 CGU HA 2.800 2.200 3.400 3.021 3.021 3.021 . 0 0 "[ ]" 1
10 1 3 CGU H 1 3 CGU HB2 2.700 2.200 3.700 3.623 3.623 3.623 . 0 0 "[ ]" 1
11 1 3 CGU H 1 3 CGU HB3 2.700 2.200 3.700 2.333 2.333 2.333 . 0 0 "[ ]" 1
12 1 3 CGU H 1 3 CGU HG 2.800 2.200 3.900 3.907 3.907 3.907 0.007 1 0 "[ ]" 1
13 1 3 CGU H 1 4 CGU H 2.500 . 3.000 2.224 2.224 2.224 . 0 0 "[ ]" 1
14 1 3 CGU H 1 5 LEU H 3.800 3.000 4.600 4.498 4.498 4.498 . 0 0 "[ ]" 1
15 1 3 CGU HA 1 3 CGU HB2 2.300 . 3.300 2.293 2.293 2.293 . 0 0 "[ ]" 1
16 1 3 CGU HA 1 3 CGU HB3 2.500 . 3.500 2.800 2.800 2.800 . 0 0 "[ ]" 1
17 1 3 CGU HA 1 3 CGU HG 2.500 . 3.500 3.524 3.524 3.524 0.024 1 0 "[ ]" 1
18 1 3 CGU HA 1 4 CGU H 3.000 2.400 3.600 3.474 3.474 3.474 . 0 0 "[ ]" 1
19 1 3 CGU HA 1 6 GLN HB2 2.600 2.100 3.600 2.100 2.100 2.100 0.000 1 0 "[ ]" 1
20 1 3 CGU HA 1 6 GLN HG2 3.300 2.600 4.500 3.355 3.355 3.355 . 0 0 "[ ]" 1
21 1 3 CGU HA 1 7 CGU HG 3.700 2.600 4.400 4.132 4.132 4.132 . 0 0 "[ ]" 1
22 1 3 CGU HB2 1 3 CGU HB3 2.200 . 3.600 1.749 1.749 1.749 0.051 1 0 "[ ]" 1
23 1 3 CGU HB2 1 3 CGU HG 2.400 . 4.300 2.748 2.748 2.748 . 0 0 "[ ]" 1
24 1 3 CGU HB2 1 4 CGU H 3.200 2.600 4.300 4.317 4.317 4.317 0.017 1 0 "[ ]" 1
25 1 3 CGU HB2 1 7 CGU HG 4.100 3.300 5.800 3.984 3.984 3.984 . 0 0 "[ ]" 1
26 1 3 CGU HB3 1 3 CGU HG 2.400 . 4.300 3.068 3.068 3.068 . 0 0 "[ ]" 1
27 1 3 CGU HB3 1 4 CGU H 2.900 2.300 4.000 3.633 3.633 3.633 . 0 0 "[ ]" 1
28 1 3 CGU HG 1 7 CGU HG 2.500 . 3.500 3.183 3.183 3.183 . 0 0 "[ ]" 1
29 1 4 CGU H 1 4 CGU HA 2.700 2.200 3.200 2.830 2.830 2.830 . 0 0 "[ ]" 1
30 1 4 CGU H 1 4 CGU HB2 2.700 2.200 3.700 3.696 3.696 3.696 . 0 0 "[ ]" 1
31 1 4 CGU H 1 4 CGU HB3 2.800 2.200 3.900 2.588 2.588 2.588 . 0 0 "[ ]" 1
32 1 4 CGU H 1 4 CGU HG 2.600 . 3.600 2.468 2.468 2.468 . 0 0 "[ ]" 1
33 1 4 CGU H 1 5 LEU H 2.700 2.200 3.200 3.053 3.053 3.053 . 0 0 "[ ]" 1
34 1 4 CGU HA 1 4 CGU HB2 2.700 2.200 3.700 2.615 2.615 2.615 . 0 0 "[ ]" 1
35 1 4 CGU HA 1 4 CGU HB3 2.800 2.200 3.900 3.095 3.095 3.095 . 0 0 "[ ]" 1
36 1 4 CGU HA 1 4 CGU HG 2.400 . 2.900 2.681 2.681 2.681 . 0 0 "[ ]" 1
37 1 4 CGU HA 1 5 LEU H 3.000 2.400 3.600 3.574 3.574 3.574 . 0 0 "[ ]" 1
38 1 4 CGU HB2 1 4 CGU HB3 2.500 . 4.000 1.751 1.751 1.751 0.249 1 0 "[ ]" 1
39 1 4 CGU HB2 1 4 CGU HG 2.400 . 3.400 3.034 3.034 3.034 . 0 0 "[ ]" 1
40 1 4 CGU HB2 1 5 LEU H 2.700 2.200 3.700 3.185 3.185 3.185 . 0 0 "[ ]" 1
41 1 4 CGU HB3 1 4 CGU HG 2.400 . 3.400 2.815 2.815 2.815 . 0 0 "[ ]" 1
42 1 4 CGU HB3 1 5 LEU H 2.800 2.200 3.900 2.273 2.273 2.273 . 0 0 "[ ]" 1
43 1 4 CGU HG 1 5 LEU H 3.400 2.700 4.600 4.530 4.530 4.530 . 0 0 "[ ]" 1
44 1 5 LEU CD1 1 5 LEU H 3.300 2.600 6.000 4.362 4.362 4.362 . 0 0 "[ ]" 1
45 1 5 LEU CD1 1 5 LEU HA 2.400 . 4.900 4.233 4.233 4.233 . 0 0 "[ ]" 1
46 1 5 LEU CD1 1 5 LEU HB2 3.000 2.400 5.600 2.860 2.860 2.860 . 0 0 "[ ]" 1
47 1 5 LEU CD1 1 5 LEU HB3 2.600 2.100 5.100 2.594 2.594 2.594 . 0 0 "[ ]" 1
48 1 5 LEU CD2 1 5 LEU HB2 2.900 2.300 5.500 3.494 3.494 3.494 . 0 0 "[ ]" 1
49 1 5 LEU CD2 1 5 LEU HB3 2.600 2.100 5.100 3.000 3.000 3.000 . 0 0 "[ ]" 1
50 1 5 LEU H 1 5 LEU HA 2.800 2.200 3.400 2.988 2.988 2.988 . 0 0 "[ ]" 1
51 1 5 LEU H 1 5 LEU HB2 2.500 . 3.500 2.709 2.709 2.709 . 0 0 "[ ]" 1
52 1 5 LEU H 1 5 LEU HB3 2.800 2.200 3.900 3.740 3.740 3.740 . 0 0 "[ ]" 1
53 1 5 LEU H 1 5 LEU HG 2.900 2.300 4.000 2.471 2.471 2.471 . 0 0 "[ ]" 1
54 1 5 LEU H 1 6 GLN H 2.600 2.100 3.600 2.421 2.421 2.421 . 0 0 "[ ]" 1
55 1 5 LEU H 1 7 CGU H 3.300 2.600 4.500 3.927 3.927 3.927 . 0 0 "[ ]" 1
56 1 5 LEU HA 1 5 LEU HB2 2.500 . 3.500 3.087 3.087 3.087 . 0 0 "[ ]" 1
57 1 5 LEU HA 1 5 LEU HB3 2.400 . 3.400 2.474 2.474 2.474 . 0 0 "[ ]" 1
58 1 5 LEU HA 1 5 LEU HG 3.000 2.400 4.100 3.596 3.596 3.596 . 0 0 "[ ]" 1
59 1 5 LEU HA 1 6 GLN H 2.900 2.300 3.500 3.505 3.505 3.505 0.005 1 0 "[ ]" 1
60 1 5 LEU HA 1 8 ASN HB2 2.800 2.200 3.900 2.290 2.290 2.290 . 0 0 "[ ]" 1
61 1 5 LEU HA 1 8 ASN HB3 2.800 2.200 3.900 3.905 3.905 3.905 0.005 1 0 "[ ]" 1
62 1 5 LEU HB2 1 5 LEU HG 2.800 2.200 3.900 2.382 2.382 2.382 . 0 0 "[ ]" 1
63 1 5 LEU HB2 1 6 GLN H 2.800 2.200 3.900 2.740 2.740 2.740 . 0 0 "[ ]" 1
64 1 5 LEU HB3 1 6 GLN H 3.200 2.600 4.300 3.868 3.868 3.868 . 0 0 "[ ]" 1
65 1 5 LEU HB3 1 8 ASN H 3.500 2.800 4.700 4.716 4.716 4.716 0.016 1 0 "[ ]" 1
66 1 6 GLN H 1 6 GLN HA 2.600 2.100 3.100 2.850 2.850 2.850 . 0 0 "[ ]" 1
67 1 6 GLN H 1 6 GLN HB2 2.500 . 3.500 2.462 2.462 2.462 . 0 0 "[ ]" 1
68 1 6 GLN H 1 6 GLN HB3 2.700 2.200 3.700 3.656 3.656 3.656 . 0 0 "[ ]" 1
69 1 6 GLN H 1 6 GLN HG2 2.800 2.200 3.900 2.499 2.499 2.499 . 0 0 "[ ]" 1
70 1 6 GLN H 1 6 GLN HG3 2.800 2.200 3.900 3.465 3.465 3.465 . 0 0 "[ ]" 1
71 1 6 GLN H 1 7 CGU H 2.500 . 3.000 2.786 2.786 2.786 . 0 0 "[ ]" 1
72 1 6 GLN H 1 7 CGU HG 3.700 3.000 5.000 4.909 4.909 4.909 . 0 0 "[ ]" 1
73 1 6 GLN HA 1 6 GLN HB2 3.000 2.400 4.100 3.081 3.081 3.081 . 0 0 "[ ]" 1
74 1 6 GLN HA 1 6 GLN HB3 2.900 2.300 4.000 2.636 2.636 2.636 . 0 0 "[ ]" 1
75 1 6 GLN HA 1 6 GLN HG2 3.400 2.700 4.600 2.785 2.785 2.785 . 0 0 "[ ]" 1
76 1 6 GLN HA 1 6 GLN HG3 3.400 2.700 4.600 3.844 3.844 3.844 . 0 0 "[ ]" 1
77 1 6 GLN HA 1 7 CGU H 2.900 2.300 3.600 3.494 3.494 3.494 . 0 0 "[ ]" 1
78 1 6 GLN HB2 1 6 GLN HG2 2.600 2.100 4.100 2.717 2.717 2.717 . 0 0 "[ ]" 1
79 1 6 GLN HB2 1 6 GLN HG3 2.600 2.100 4.100 2.352 2.352 2.352 . 0 0 "[ ]" 1
80 1 6 GLN HB2 1 7 CGU H 2.800 2.200 3.900 2.841 2.841 2.841 . 0 0 "[ ]" 1
81 1 6 GLN HB2 1 7 CGU HG 4.100 3.300 5.800 3.392 3.392 3.392 . 0 0 "[ ]" 1
82 1 6 GLN HB3 1 6 GLN HG2 2.600 2.100 4.100 3.088 3.088 3.088 . 0 0 "[ ]" 1
83 1 6 GLN HB3 1 6 GLN HG3 2.700 2.200 4.200 2.714 2.714 2.714 . 0 0 "[ ]" 1
84 1 6 GLN HB3 1 6 GLN NE2 4.600 3.700 6.500 3.947 3.947 3.947 . 0 0 "[ ]" 1
85 1 6 GLN HB3 1 7 CGU H 3.000 2.400 4.100 3.670 3.670 3.670 . 0 0 "[ ]" 1
86 1 6 GLN HG2 1 6 GLN NE2 2.900 2.300 4.000 2.838 2.838 2.838 . 0 0 "[ ]" 1
87 1 6 GLN HG3 1 6 GLN NE2 3.000 2.400 4.100 2.588 2.588 2.588 . 0 0 "[ ]" 1
88 1 7 CGU H 1 7 CGU HA 3.000 2.400 3.600 3.019 3.019 3.019 . 0 0 "[ ]" 1
89 1 7 CGU H 1 7 CGU HB2 2.800 2.200 3.900 3.673 3.673 3.673 . 0 0 "[ ]" 1
90 1 7 CGU H 1 7 CGU HB3 2.700 2.200 3.700 2.408 2.408 2.408 . 0 0 "[ ]" 1
91 1 7 CGU H 1 7 CGU HG 2.400 . 3.400 2.997 2.997 2.997 . 0 0 "[ ]" 1
92 1 7 CGU H 1 8 ASN H 2.500 . 3.000 2.266 2.266 2.266 . 0 0 "[ ]" 1
93 1 7 CGU H 1 9 GLN H 4.400 3.500 5.700 4.259 4.259 4.259 . 0 0 "[ ]" 1
94 1 7 CGU HA 1 7 CGU HB2 2.600 2.100 3.600 2.646 2.646 2.646 . 0 0 "[ ]" 1
95 1 7 CGU HA 1 7 CGU HB3 2.500 . 3.500 3.093 3.093 3.093 . 0 0 "[ ]" 1
96 1 7 CGU HA 1 7 CGU HG 2.600 2.100 3.600 3.257 3.257 3.257 . 0 0 "[ ]" 1
97 1 7 CGU HA 1 8 ASN H 2.900 2.300 3.500 3.481 3.481 3.481 . 0 0 "[ ]" 1
98 1 7 CGU HA 1 10 CGU HB2 3.100 2.500 4.200 2.662 2.662 2.662 . 0 0 "[ ]" 1
99 1 7 CGU HA 1 10 CGU HB3 3.100 2.500 4.200 4.192 4.192 4.192 . 0 0 "[ ]" 1
100 1 7 CGU HB2 1 7 CGU HB3 3.000 2.400 4.600 1.750 1.750 1.750 0.650 1 1 [+] 1
101 1 7 CGU HB2 1 7 CGU HG 2.500 . 3.500 3.078 3.078 3.078 . 0 0 "[ ]" 1
102 1 7 CGU HB2 1 8 ASN H 3.300 2.600 4.500 3.810 3.810 3.810 . 0 0 "[ ]" 1
103 1 7 CGU HB3 1 7 CGU HG 2.500 . 3.500 2.464 2.464 2.464 . 0 0 "[ ]" 1
104 1 7 CGU HB3 1 8 ASN H 3.200 2.600 4.300 3.024 3.024 3.024 . 0 0 "[ ]" 1
105 1 7 CGU HG 1 8 ASN H 3.900 3.100 5.200 4.769 4.769 4.769 . 0 0 "[ ]" 1
106 1 8 ASN H 1 8 ASN HB2 2.600 2.100 3.600 2.180 2.180 2.180 . 0 0 "[ ]" 1
107 1 8 ASN H 1 8 ASN HB3 2.400 . 3.400 3.463 3.463 3.463 0.063 1 0 "[ ]" 1
108 1 8 ASN H 1 9 GLN H 2.600 2.100 3.100 2.563 2.563 2.563 . 0 0 "[ ]" 1
109 1 8 ASN HA 1 8 ASN HB2 3.400 2.700 4.600 2.999 2.999 2.999 . 0 0 "[ ]" 1
110 1 8 ASN HA 1 8 ASN HB3 3.800 3.000 5.100 2.869 2.869 2.869 0.131 1 0 "[ ]" 1
111 1 8 ASN HA 1 11 LEU CD1 3.600 2.900 4.800 5.501 5.501 5.501 0.701 1 1 [+] 1
112 1 8 ASN HA 1 11 LEU HB2 3.800 3.000 5.100 2.998 2.998 2.998 0.002 1 0 "[ ]" 1
113 1 8 ASN HA 1 11 LEU HB3 3.800 3.000 5.100 2.983 2.983 2.983 0.017 1 0 "[ ]" 1
114 1 8 ASN HB2 1 8 ASN ND2 4.100 3.300 5.900 2.934 2.934 2.934 0.366 1 0 "[ ]" 1
115 1 8 ASN HB2 1 9 GLN H 3.300 2.600 4.500 2.982 2.982 2.982 . 0 0 "[ ]" 1
116 1 8 ASN HB3 1 9 GLN H 3.200 2.600 4.300 3.105 3.105 3.105 . 0 0 "[ ]" 1
117 1 8 ASN HB3 1 11 LEU HB2 3.700 3.000 5.400 5.467 5.467 5.467 0.067 1 0 "[ ]" 1
118 1 9 GLN H 1 9 GLN HA 2.400 . 2.900 2.942 2.942 2.942 0.042 1 0 "[ ]" 1
119 1 9 GLN H 1 9 GLN HB2 2.800 2.200 3.900 3.655 3.655 3.655 . 0 0 "[ ]" 1
120 1 9 GLN H 1 9 GLN HB3 2.400 . 3.400 2.487 2.487 2.487 . 0 0 "[ ]" 1
121 1 9 GLN H 1 9 GLN HG2 2.800 2.200 3.900 2.785 2.785 2.785 . 0 0 "[ ]" 1
122 1 9 GLN H 1 9 GLN HG3 2.800 2.200 3.900 2.943 2.943 2.943 . 0 0 "[ ]" 1
123 1 9 GLN HA 1 9 GLN HB2 2.800 2.200 3.900 2.418 2.418 2.418 . 0 0 "[ ]" 1
124 1 9 GLN HA 1 9 GLN HB3 2.900 2.300 4.000 2.552 2.552 2.552 . 0 0 "[ ]" 1
125 1 9 GLN HA 1 9 GLN HG2 3.400 2.700 4.600 4.190 4.190 4.190 . 0 0 "[ ]" 1
126 1 9 GLN HA 1 9 GLN HG3 3.400 2.700 4.600 3.730 3.730 3.730 . 0 0 "[ ]" 1
127 1 9 GLN HA 1 10 CGU H 3.200 2.600 3.800 3.491 3.491 3.491 . 0 0 "[ ]" 1
128 1 9 GLN HA 1 12 ILE CD1 2.600 2.100 5.100 3.393 3.393 3.393 . 0 0 "[ ]" 1
129 1 9 GLN HA 1 12 ILE HB 2.500 . 3.000 2.934 2.934 2.934 . 0 0 "[ ]" 1
130 1 9 GLN HA 1 12 ILE HG12 2.900 2.300 4.000 3.929 3.929 3.929 . 0 0 "[ ]" 1
131 1 9 GLN HB2 1 9 GLN HG2 2.600 2.100 4.100 2.992 2.992 2.992 . 0 0 "[ ]" 1
132 1 9 GLN HB2 1 9 GLN HG3 2.600 2.100 4.100 2.880 2.880 2.880 . 0 0 "[ ]" 1
133 1 9 GLN HB2 1 10 CGU H 2.900 2.300 4.500 4.023 4.023 4.023 . 0 0 "[ ]" 1
134 1 9 GLN HB3 1 9 GLN HG2 2.600 2.100 4.100 2.332 2.332 2.332 . 0 0 "[ ]" 1
135 1 9 GLN HB3 1 9 GLN HG3 2.600 2.100 4.100 3.003 3.003 3.003 . 0 0 "[ ]" 1
136 1 10 CGU H 1 10 CGU HA 4.800 3.800 6.200 2.968 2.968 2.968 0.832 1 1 [+] 1
137 1 10 CGU H 1 10 CGU HB2 2.900 2.300 4.000 2.289 2.289 2.289 0.011 1 0 "[ ]" 1
138 1 10 CGU H 1 10 CGU HB3 2.900 2.300 4.000 3.211 3.211 3.211 . 0 0 "[ ]" 1
139 1 10 CGU H 1 10 CGU HG 3.000 2.400 4.100 4.134 4.134 4.134 0.034 1 0 "[ ]" 1
140 1 10 CGU H 1 11 LEU H 2.500 . 3.000 2.487 2.487 2.487 . 0 0 "[ ]" 1
141 1 10 CGU HA 1 10 CGU HB2 2.500 . 3.500 3.036 3.036 3.036 . 0 0 "[ ]" 1
142 1 10 CGU HA 1 10 CGU HB3 2.500 . 3.500 2.318 2.318 2.318 . 0 0 "[ ]" 1
143 1 10 CGU HA 1 10 CGU HG 2.600 2.100 3.600 3.554 3.554 3.554 . 0 0 "[ ]" 1
144 1 10 CGU HA 1 13 ARG HB2 2.700 2.200 3.700 2.192 2.192 2.192 0.008 1 0 "[ ]" 1
145 1 10 CGU HA 1 13 ARG HB3 2.700 2.200 3.700 3.768 3.768 3.768 0.068 1 0 "[ ]" 1
146 1 10 CGU HA 1 13 ARG HG2 4.200 3.400 6.000 3.622 3.622 3.622 . 0 0 "[ ]" 1
147 1 10 CGU HB2 1 10 CGU HB3 2.700 2.200 4.200 1.749 1.749 1.749 0.451 1 0 "[ ]" 1
148 1 10 CGU HB2 1 10 CGU HG 2.600 2.100 4.100 2.622 2.622 2.622 . 0 0 "[ ]" 1
149 1 10 CGU HB2 1 11 LEU H 3.200 2.600 4.300 3.289 3.289 3.289 . 0 0 "[ ]" 1
150 1 10 CGU HB3 1 10 CGU HG 2.600 2.100 4.100 3.092 3.092 3.092 . 0 0 "[ ]" 1
151 1 10 CGU HB3 1 11 LEU H 3.200 2.600 4.300 4.331 4.331 4.331 0.031 1 0 "[ ]" 1
152 1 10 CGU HG 1 11 LEU H 3.400 2.700 4.600 3.319 3.319 3.319 . 0 0 "[ ]" 1
153 1 10 CGU HG 1 14 CGU H 3.700 3.000 4.900 4.764 4.764 4.764 . 0 0 "[ ]" 1
154 1 10 CGU HG 1 14 CGU HG 2.800 2.200 4.400 3.401 3.401 3.401 . 0 0 "[ ]" 1
155 1 11 LEU CD1 1 11 LEU H 2.800 2.200 5.400 4.906 4.906 4.906 . 0 0 "[ ]" 1
156 1 11 LEU CD1 1 11 LEU HA 2.700 2.200 5.400 2.981 2.981 2.981 . 0 0 "[ ]" 1
157 1 11 LEU CD1 1 11 LEU HB2 2.500 . 5.500 2.730 2.730 2.730 . 0 0 "[ ]" 1
158 1 11 LEU CD1 1 11 LEU HB3 3.000 2.400 6.100 3.493 3.493 3.493 . 0 0 "[ ]" 1
159 1 11 LEU CD2 1 11 LEU HA 2.700 2.200 5.400 4.334 4.334 4.334 . 0 0 "[ ]" 1
160 1 11 LEU CD2 1 11 LEU HB2 2.500 . 5.500 2.856 2.856 2.856 . 0 0 "[ ]" 1
161 1 11 LEU CD2 1 11 LEU HB3 2.900 2.300 6.000 2.609 2.609 2.609 . 0 0 "[ ]" 1
162 1 11 LEU H 1 11 LEU HA 2.600 2.100 3.100 2.967 2.967 2.967 . 0 0 "[ ]" 1
163 1 11 LEU H 1 11 LEU HB2 3.200 2.600 4.300 2.519 2.519 2.519 0.081 1 0 "[ ]" 1
164 1 11 LEU H 1 11 LEU HB3 2.700 2.200 3.700 2.655 2.655 2.655 . 0 0 "[ ]" 1
165 1 11 LEU H 1 11 LEU HG 3.400 2.700 4.600 4.636 4.636 4.636 0.036 1 0 "[ ]" 1
166 1 11 LEU H 1 12 ILE H 2.500 . 3.000 2.480 2.480 2.480 . 0 0 "[ ]" 1
167 1 11 LEU HA 1 11 LEU HB2 2.500 . 3.500 2.610 2.610 2.610 . 0 0 "[ ]" 1
168 1 11 LEU HA 1 11 LEU HB3 2.400 . 3.400 3.100 3.100 3.100 . 0 0 "[ ]" 1
169 1 11 LEU HA 1 11 LEU HG 2.600 2.100 3.600 3.000 3.000 3.000 . 0 0 "[ ]" 1
170 1 11 LEU HA 1 12 ILE H 2.800 2.200 3.400 3.458 3.458 3.458 0.058 1 0 "[ ]" 1
171 1 11 LEU HA 1 12 ILE HG12 4.200 3.400 6.000 5.958 5.958 5.958 . 0 0 "[ ]" 1
172 1 11 LEU HA 1 13 ARG H 3.200 2.600 3.800 3.844 3.844 3.844 0.044 1 0 "[ ]" 1
173 1 11 LEU HA 1 14 CGU H 3.200 2.600 3.800 2.933 2.933 2.933 . 0 0 "[ ]" 1
174 1 11 LEU HB2 1 12 ILE H 3.300 2.600 4.500 3.931 3.931 3.931 . 0 0 "[ ]" 1
175 1 11 LEU HB3 1 11 LEU HG 2.800 2.200 4.400 2.589 2.589 2.589 . 0 0 "[ ]" 1
176 1 11 LEU HB3 1 12 ILE H 3.100 2.500 4.200 2.900 2.900 2.900 . 0 0 "[ ]" 1
177 1 12 ILE CD1 1 12 ILE CG2 2.900 2.300 5.500 2.925 2.925 2.925 . 0 0 "[ ]" 1
178 1 12 ILE CD1 1 12 ILE H 3.000 2.400 5.600 4.304 4.304 4.304 . 0 0 "[ ]" 1
179 1 12 ILE CD1 1 12 ILE HA 2.700 2.200 5.200 4.278 4.278 4.278 . 0 0 "[ ]" 1
180 1 12 ILE CD1 1 12 ILE HB 2.500 . 5.000 2.957 2.957 2.957 . 0 0 "[ ]" 1
181 1 12 ILE CG2 1 12 ILE H 3.000 2.400 5.600 4.227 4.227 4.227 . 0 0 "[ ]" 1
182 1 12 ILE CG2 1 12 ILE HA 2.600 2.100 5.100 2.842 2.842 2.842 . 0 0 "[ ]" 1
183 1 12 ILE CG2 1 12 ILE HG12 2.500 . 5.000 2.972 2.972 2.972 . 0 0 "[ ]" 1
184 1 12 ILE CG2 1 12 ILE HG13 2.500 . 5.000 3.475 3.475 3.475 . 0 0 "[ ]" 1
185 1 12 ILE CG2 1 13 ARG H 2.900 2.300 5.500 4.389 4.389 4.389 . 0 0 "[ ]" 1
186 1 12 ILE CG2 1 13 ARG HA 3.700 3.000 6.400 4.955 4.955 4.955 . 0 0 "[ ]" 1
187 1 12 ILE H 1 12 ILE HA 2.500 . 3.000 2.969 2.969 2.969 . 0 0 "[ ]" 1
188 1 12 ILE H 1 12 ILE HB 2.400 . 2.900 2.631 2.631 2.631 . 0 0 "[ ]" 1
189 1 12 ILE H 1 12 ILE HG12 2.500 . 3.500 3.255 3.255 3.255 . 0 0 "[ ]" 1
190 1 12 ILE H 1 12 ILE HG13 2.500 . 3.500 2.358 2.358 2.358 . 0 0 "[ ]" 1
191 1 12 ILE H 1 13 ARG H 2.500 . 3.000 2.426 2.426 2.426 . 0 0 "[ ]" 1
192 1 12 ILE HA 1 12 ILE HB 2.400 . 2.900 3.085 3.085 3.085 0.185 1 0 "[ ]" 1
193 1 12 ILE HA 1 12 ILE HG12 2.400 . 3.400 2.620 2.620 2.620 . 0 0 "[ ]" 1
194 1 12 ILE HA 1 12 ILE HG13 2.400 . 3.400 3.412 3.412 3.412 0.012 1 0 "[ ]" 1
195 1 12 ILE HA 1 13 ARG H 2.900 2.300 3.500 3.464 3.464 3.464 . 0 0 "[ ]" 1
196 1 12 ILE HA 1 15 LYS H 3.000 2.400 4.100 3.196 3.196 3.196 . 0 0 "[ ]" 1
197 1 12 ILE HA 1 16 SER H 4.300 3.400 5.600 5.232 5.232 5.232 . 0 0 "[ ]" 1
198 1 12 ILE HB 1 12 ILE HG12 2.300 . 3.300 3.070 3.070 3.070 . 0 0 "[ ]" 1
199 1 12 ILE HB 1 12 ILE HG13 2.500 . 3.500 2.402 2.402 2.402 . 0 0 "[ ]" 1
200 1 12 ILE HG12 1 13 ARG H 3.700 3.000 4.900 4.933 4.933 4.933 0.033 1 0 "[ ]" 1
201 1 12 ILE HG12 1 15 LYS HG3 2.700 2.200 4.200 4.184 4.184 4.184 . 0 0 "[ ]" 1
202 1 13 ARG H 1 13 ARG HA 2.600 2.100 3.100 2.949 2.949 2.949 . 0 0 "[ ]" 1
203 1 13 ARG H 1 13 ARG HB2 2.600 2.100 3.600 2.126 2.126 2.126 . 0 0 "[ ]" 1
204 1 13 ARG H 1 13 ARG HB3 2.600 2.100 3.600 3.485 3.485 3.485 . 0 0 "[ ]" 1
205 1 13 ARG H 1 13 ARG HD2 2.600 2.100 3.600 2.396 2.396 2.396 . 0 0 "[ ]" 1
206 1 13 ARG H 1 13 ARG HD3 2.700 2.200 3.700 3.549 3.549 3.549 . 0 0 "[ ]" 1
207 1 13 ARG H 1 13 ARG HG2 3.100 2.500 4.200 4.288 4.288 4.288 0.088 1 0 "[ ]" 1
208 1 13 ARG H 1 13 ARG HG3 3.000 2.400 4.100 4.047 4.047 4.047 . 0 0 "[ ]" 1
209 1 13 ARG H 1 14 CGU H 2.500 . 3.000 2.530 2.530 2.530 . 0 0 "[ ]" 1
210 1 13 ARG H 1 14 CGU HG 3.700 3.000 4.900 4.339 4.339 4.339 . 0 0 "[ ]" 1
211 1 13 ARG HA 1 13 ARG HB2 2.500 . 3.500 3.021 3.021 3.021 . 0 0 "[ ]" 1
212 1 13 ARG HA 1 13 ARG HB3 2.500 . 3.500 2.830 2.830 2.830 . 0 0 "[ ]" 1
213 1 13 ARG HA 1 13 ARG HD2 3.200 2.600 4.300 2.948 2.948 2.948 . 0 0 "[ ]" 1
214 1 13 ARG HA 1 13 ARG HD3 3.300 2.600 4.500 4.212 4.212 4.212 . 0 0 "[ ]" 1
215 1 13 ARG HA 1 13 ARG HG2 2.500 . 3.500 3.594 3.594 3.594 0.094 1 0 "[ ]" 1
216 1 13 ARG HA 1 13 ARG HG3 2.700 2.200 3.700 2.301 2.301 2.301 . 0 0 "[ ]" 1
217 1 13 ARG HA 1 14 CGU H 3.200 2.600 3.800 3.513 3.513 3.513 . 0 0 "[ ]" 1
218 1 13 ARG HB2 1 13 ARG HD2 2.700 2.200 4.200 2.625 2.625 2.625 . 0 0 "[ ]" 1
219 1 13 ARG HB2 1 13 ARG HD3 2.600 2.100 4.100 2.785 2.785 2.785 . 0 0 "[ ]" 1
220 1 13 ARG HB2 1 13 ARG HG2 2.500 . 4.000 2.622 2.622 2.622 . 0 0 "[ ]" 1
221 1 13 ARG HB2 1 13 ARG HG3 2.700 2.200 4.200 3.081 3.081 3.081 . 0 0 "[ ]" 1
222 1 13 ARG HB2 1 14 CGU H 2.700 2.200 3.700 2.944 2.944 2.944 . 0 0 "[ ]" 1
223 1 13 ARG HB2 1 14 CGU HG 3.300 2.600 5.000 3.670 3.670 3.670 . 0 0 "[ ]" 1
224 1 13 ARG HB3 1 13 ARG HD2 2.700 2.200 4.200 3.736 3.736 3.736 . 0 0 "[ ]" 1
225 1 13 ARG HB3 1 13 ARG HD3 2.600 2.100 4.100 3.849 3.849 3.849 . 0 0 "[ ]" 1
226 1 13 ARG HB3 1 13 ARG HG2 2.500 . 4.000 2.388 2.388 2.388 . 0 0 "[ ]" 1
227 1 13 ARG HB3 1 13 ARG HG3 2.700 2.200 4.200 2.681 2.681 2.681 . 0 0 "[ ]" 1
228 1 13 ARG HB3 1 14 CGU H 2.900 2.300 4.000 3.317 3.317 3.317 . 0 0 "[ ]" 1
229 1 13 ARG HB3 1 14 CGU HG 3.300 2.600 5.000 3.730 3.730 3.730 . 0 0 "[ ]" 1
230 1 13 ARG HD2 1 13 ARG HG2 2.400 . 3.900 3.058 3.058 3.058 . 0 0 "[ ]" 1
231 1 13 ARG HD2 1 13 ARG HG3 2.400 . 3.900 2.725 2.725 2.725 . 0 0 "[ ]" 1
232 1 13 ARG HD3 1 13 ARG HG2 2.300 . 3.800 2.377 2.377 2.377 . 0 0 "[ ]" 1
233 1 13 ARG HD3 1 13 ARG HG3 2.600 2.100 4.100 3.059 3.059 3.059 . 0 0 "[ ]" 1
234 1 13 ARG HG2 1 14 CGU H 3.900 3.100 5.200 5.291 5.291 5.291 0.091 1 0 "[ ]" 1
235 1 14 CGU H 1 14 CGU HA 2.700 2.200 3.200 2.975 2.975 2.975 . 0 0 "[ ]" 1
236 1 14 CGU H 1 14 CGU HB2 2.600 2.100 3.600 2.509 2.509 2.509 . 0 0 "[ ]" 1
237 1 14 CGU H 1 14 CGU HB3 2.700 2.200 3.700 3.688 3.688 3.688 . 0 0 "[ ]" 1
238 1 14 CGU H 1 14 CGU HG 2.400 . 3.400 2.511 2.511 2.511 . 0 0 "[ ]" 1
239 1 14 CGU H 1 15 LYS H 2.400 . 2.900 2.433 2.433 2.433 . 0 0 "[ ]" 1
240 1 14 CGU H 1 16 SER H 3.300 2.600 4.000 4.041 4.041 4.041 0.041 1 0 "[ ]" 1
241 1 14 CGU HA 1 14 CGU HB2 2.300 . 3.300 3.098 3.098 3.098 . 0 0 "[ ]" 1
242 1 14 CGU HA 1 14 CGU HB3 2.500 . 3.500 2.578 2.578 2.578 . 0 0 "[ ]" 1
243 1 14 CGU HA 1 14 CGU HG 2.400 . 3.400 3.102 3.102 3.102 . 0 0 "[ ]" 1
244 1 14 CGU HA 1 15 LYS H 3.100 2.500 3.700 3.494 3.494 3.494 . 0 0 "[ ]" 1
245 1 14 CGU HB2 1 14 CGU HB3 2.700 2.200 4.200 1.749 1.749 1.749 0.451 1 0 "[ ]" 1
246 1 14 CGU HB2 1 14 CGU HG 2.500 . 4.000 2.597 2.597 2.597 . 0 0 "[ ]" 1
247 1 14 CGU HB2 1 15 LYS H 3.000 2.400 4.100 2.895 2.895 2.895 . 0 0 "[ ]" 1
248 1 14 CGU HB3 1 14 CGU HG 2.500 . 4.000 3.099 3.099 3.099 . 0 0 "[ ]" 1
249 1 14 CGU HB3 1 15 LYS H 3.200 2.600 4.300 3.849 3.849 3.849 . 0 0 "[ ]" 1
250 1 14 CGU HG 1 15 LYS H 3.300 2.600 4.500 4.496 4.496 4.496 . 0 0 "[ ]" 1
251 1 15 LYS H 1 15 LYS HA 2.600 2.100 3.100 2.851 2.851 2.851 . 0 0 "[ ]" 1
252 1 15 LYS H 1 15 LYS HB2 2.800 2.200 3.900 2.647 2.647 2.647 . 0 0 "[ ]" 1
253 1 15 LYS H 1 15 LYS HB3 2.800 2.200 3.900 3.702 3.702 3.702 . 0 0 "[ ]" 1
254 1 15 LYS H 1 15 LYS HD2 3.300 2.600 4.500 4.500 4.500 4.500 . 0 0 "[ ]" 1
255 1 15 LYS H 1 15 LYS HD3 3.300 2.600 4.500 4.209 4.209 4.209 . 0 0 "[ ]" 1
256 1 15 LYS H 1 15 LYS HG3 3.400 2.700 4.600 3.777 3.777 3.777 . 0 0 "[ ]" 1
257 1 15 LYS H 1 16 SER H 3.400 2.700 4.100 2.783 2.783 2.783 . 0 0 "[ ]" 1
258 1 15 LYS HA 1 15 LYS HB2 2.600 2.100 3.600 3.106 3.106 3.106 . 0 0 "[ ]" 1
259 1 15 LYS HA 1 15 LYS HB3 2.600 2.100 3.600 2.582 2.582 2.582 . 0 0 "[ ]" 1
260 1 15 LYS HA 1 15 LYS HD2 3.100 2.500 4.200 3.840 3.840 3.840 . 0 0 "[ ]" 1
261 1 15 LYS HA 1 15 LYS HD3 3.100 2.500 4.200 2.498 2.498 2.498 0.002 1 0 "[ ]" 1
262 1 15 LYS HA 1 15 LYS HG3 2.800 2.200 4.000 3.807 3.807 3.807 . 0 0 "[ ]" 1
263 1 15 LYS HA 1 16 SER H 2.800 2.200 3.400 3.452 3.452 3.452 0.052 1 0 "[ ]" 1
264 1 15 LYS HB2 1 15 LYS HD2 3.200 2.600 4.800 4.324 4.324 4.324 . 0 0 "[ ]" 1
265 1 15 LYS HB2 1 15 LYS HD3 3.200 2.600 4.800 3.770 3.770 3.770 . 0 0 "[ ]" 1
266 1 15 LYS HB2 1 15 LYS HG3 3.000 2.400 4.600 2.559 2.559 2.559 . 0 0 "[ ]" 1
267 1 15 LYS HB2 1 16 SER H 3.100 2.500 4.200 2.975 2.975 2.975 . 0 0 "[ ]" 1
268 1 15 LYS HB3 1 15 LYS HD2 3.200 2.600 4.800 3.724 3.724 3.724 . 0 0 "[ ]" 1
269 1 15 LYS HB3 1 15 LYS HD3 3.200 2.600 4.800 2.663 2.663 2.663 . 0 0 "[ ]" 1
270 1 15 LYS HB3 1 15 LYS HG3 3.000 2.400 4.600 2.442 2.442 2.442 . 0 0 "[ ]" 1
271 1 15 LYS HB3 1 16 SER H 3.000 2.400 4.100 3.912 3.912 3.912 . 0 0 "[ ]" 1
272 1 15 LYS HD2 1 15 LYS HG3 2.800 2.200 4.400 2.272 2.272 2.272 . 0 0 "[ ]" 1
273 1 15 LYS HD3 1 15 LYS HG3 2.800 2.200 4.400 2.647 2.647 2.647 . 0 0 "[ ]" 1
274 1 16 SER H 1 16 SER HA 2.600 2.100 3.100 2.872 2.872 2.872 . 0 0 "[ ]" 1
275 1 16 SER H 1 16 SER HB2 2.800 2.200 3.900 3.729 3.729 3.729 . 0 0 "[ ]" 1
276 1 16 SER H 1 16 SER HB3 2.900 2.300 4.000 2.641 2.641 2.641 . 0 0 "[ ]" 1
277 1 16 SER HA 1 16 SER HB2 3.200 2.600 4.300 2.584 2.584 2.584 0.016 1 0 "[ ]" 1
278 1 16 SER HA 1 16 SER HB3 3.200 2.600 4.300 2.590 2.590 2.590 0.010 1 0 "[ ]" 1
279 1 17 ASN H 1 17 ASN HB2 3.700 3.000 4.900 3.509 3.509 3.509 . 0 0 "[ ]" 1
280 1 17 ASN H 1 17 ASN HB3 2.700 2.200 3.700 3.468 3.468 3.468 . 0 0 "[ ]" 1
281 1 17 ASN HB3 1 17 ASN ND2 3.500 2.800 5.200 2.546 2.546 2.546 0.254 1 0 "[ ]" 1
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