NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
391502 |
1peh   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1peh
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 363
_Distance_constraint_stats_list.Viol_count 1162
_Distance_constraint_stats_list.Viol_total 1996.189
_Distance_constraint_stats_list.Viol_max 1.456
_Distance_constraint_stats_list.Viol_rms 0.1653
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0550
_Distance_constraint_stats_list.Viol_average_violations_only 0.1718
_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 ASN 3.085 0.145 3 0 "[ . 1]"
1 3 GLU 3.676 0.173 10 0 "[ . 1]"
1 4 LYS 5.767 0.443 3 0 "[ . 1]"
1 5 LYS 15.011 0.639 3 1 "[ + . 1]"
1 6 TYR 15.228 0.861 1 4 "[+ . **-]"
1 7 HIS 8.582 0.533 9 2 "[ . +-]"
1 8 LEU 21.231 1.414 2 9 "[*+*** -***]"
1 9 GLN 5.823 0.249 1 0 "[ . 1]"
1 10 GLU 1.480 0.122 2 0 "[ . 1]"
1 11 ARG 5.049 0.508 7 1 "[ . + 1]"
1 12 VAL 14.725 1.414 2 8 "[*+*** - **]"
1 13 ASP 3.843 0.205 2 0 "[ . 1]"
1 14 LYS 4.939 0.629 2 4 "[ + .*- *]"
1 15 VAL 11.243 0.953 8 10 [****-**+**]
1 16 LYS 10.200 0.953 8 9 "[*** ***+-*]"
1 17 LYS 0.416 0.079 3 0 "[ . 1]"
1 18 LYS 8.920 0.744 4 4 "[* +-* 1]"
1 19 VAL 12.880 0.863 2 10 [*+****-***]
1 20 LYS 18.098 0.863 2 10 [*+****-***]
1 21 ASP 5.777 0.372 1 0 "[ . 1]"
1 22 VAL 1.415 0.208 8 0 "[ . 1]"
1 23 GLU 2.845 0.208 8 0 "[ . 1]"
1 24 GLU 1.648 0.111 2 0 "[ . 1]"
1 25 LYS 0.752 0.106 4 0 "[ . 1]"
1 26 SER 1.244 0.106 4 0 "[ . 1]"
1 27 LYS 0.385 0.126 10 0 "[ . 1]"
1 28 GLU 1.734 0.180 2 0 "[ . 1]"
1 29 TRP 44.780 1.456 8 10 [-******+**]
1 30 VAL 32.648 1.456 8 10 [******-+**]
1 31 GLN 17.323 0.969 10 10 [******-**+]
1 32 LYS 0.773 0.327 2 0 "[ . 1]"
1 33 VAL 37.416 1.141 7 10 [-*****+***]
1 34 GLU 20.929 1.041 6 10 [*-***+****]
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 ASN H 1 2 ASN HA 3.000 . 3.000 2.883 2.850 2.987 . 0 0 "[ . 1]" 1
2 1 2 ASN H 1 2 ASN HB2 3.000 . 3.000 2.233 2.097 2.728 . 0 0 "[ . 1]" 1
3 1 2 ASN H 1 2 ASN HB3 3.000 . 3.000 3.043 3.023 3.063 0.063 9 0 "[ . 1]" 1
4 1 2 ASN H 1 3 GLU H 3.000 . 3.000 2.690 1.965 2.880 . 0 0 "[ . 1]" 1
5 1 2 ASN HA 1 2 ASN HB2 3.000 . 3.000 2.821 2.789 2.845 . 0 0 "[ . 1]" 1
6 1 2 ASN HA 1 2 ASN HB3 3.000 . 3.000 3.041 3.036 3.053 0.053 2 0 "[ . 1]" 1
7 1 2 ASN HA 1 3 GLU H 3.000 . 3.000 3.088 3.053 3.104 0.104 2 0 "[ . 1]" 1
8 1 2 ASN HB2 1 2 ASN HD22 4.000 2.800 4.000 3.716 3.529 3.994 . 0 0 "[ . 1]" 1
9 1 2 ASN HB2 1 3 GLU H 4.000 2.800 4.000 4.129 4.121 4.145 0.145 3 0 "[ . 1]" 1
10 1 2 ASN HB3 1 2 ASN HD22 4.000 2.800 4.000 3.749 3.536 4.058 0.058 9 0 "[ . 1]" 1
11 1 2 ASN HB3 1 3 GLU H 4.000 2.800 4.000 3.788 3.738 3.816 . 0 0 "[ . 1]" 1
12 1 3 GLU H 1 3 GLU HA 3.000 . 3.000 2.967 2.910 3.027 0.027 10 0 "[ . 1]" 1
13 1 3 GLU H 1 3 GLU HB2 3.000 . 3.000 2.655 2.051 3.067 0.067 8 0 "[ . 1]" 1
14 1 3 GLU H 1 3 GLU HB3 3.000 . 3.000 2.457 2.034 3.061 0.061 3 0 "[ . 1]" 1
15 1 3 GLU H 1 3 GLU QG 3.000 . 4.000 3.724 3.691 3.763 . 0 0 "[ . 1]" 1
16 1 3 GLU H 1 4 LYS H 3.000 . 3.000 2.454 2.135 2.696 . 0 0 "[ . 1]" 1
17 1 3 GLU HA 1 3 GLU HB2 3.000 . 3.000 2.539 2.328 2.855 . 0 0 "[ . 1]" 1
18 1 3 GLU HA 1 3 GLU HB3 3.000 . 3.000 3.013 2.997 3.037 0.037 10 0 "[ . 1]" 1
19 1 3 GLU HA 1 3 GLU QG 3.000 . 4.000 2.794 2.215 3.272 . 0 0 "[ . 1]" 1
20 1 3 GLU HA 1 6 TYR HB2 5.500 3.800 5.500 3.851 3.755 4.300 0.045 10 0 "[ . 1]" 1
21 1 3 GLU HA 1 6 TYR HB3 5.500 3.800 5.500 3.853 3.734 4.698 0.066 7 0 "[ . 1]" 1
22 1 3 GLU HB2 1 4 LYS H 4.000 2.800 4.000 3.796 3.315 4.173 0.173 10 0 "[ . 1]" 1
23 1 3 GLU HB3 1 4 LYS H 4.000 2.800 4.000 2.861 2.791 3.158 0.009 3 0 "[ . 1]" 1
24 1 4 LYS H 1 4 LYS HA 3.000 . 3.000 2.825 2.647 2.981 . 0 0 "[ . 1]" 1
25 1 4 LYS H 1 4 LYS HB2 3.000 . 3.000 2.224 2.059 2.355 . 0 0 "[ . 1]" 1
26 1 4 LYS H 1 4 LYS HB3 4.000 . 4.000 3.540 3.266 3.641 . 0 0 "[ . 1]" 1
27 1 4 LYS H 1 4 LYS QG 3.000 2.800 3.000 2.829 2.610 2.988 0.190 3 0 "[ . 1]" 1
28 1 4 LYS H 1 5 LYS H 3.000 . 3.000 2.812 2.542 3.026 0.026 3 0 "[ . 1]" 1
29 1 4 LYS HA 1 4 LYS HB2 3.000 . 3.000 3.021 2.990 3.050 0.050 7 0 "[ . 1]" 1
30 1 4 LYS HA 1 4 LYS HB3 3.000 . 3.000 2.801 2.591 2.912 . 0 0 "[ . 1]" 1
31 1 4 LYS HA 1 4 LYS QE 5.500 3.800 6.500 4.117 3.357 4.592 0.443 3 0 "[ . 1]" 1
32 1 4 LYS HA 1 4 LYS QG 3.000 . 3.000 2.335 2.042 2.840 . 0 0 "[ . 1]" 1
33 1 4 LYS HA 1 5 LYS H 3.000 . 3.000 3.372 3.348 3.389 0.389 9 0 "[ . 1]" 1
34 1 4 LYS HA 1 7 HIS HB2 5.500 2.800 7.000 4.084 3.296 4.996 . 0 0 "[ . 1]" 1
35 1 4 LYS HA 1 7 HIS HD2 5.500 3.800 5.500 5.026 4.612 5.496 . 0 0 "[ . 1]" 1
36 1 4 LYS HB2 1 5 LYS H 3.000 . 3.000 2.694 1.896 3.033 0.033 4 0 "[ . 1]" 1
37 1 4 LYS HB3 1 5 LYS H 3.000 . 3.000 3.022 2.711 3.114 0.114 3 0 "[ . 1]" 1
38 1 5 LYS H 1 5 LYS HA 3.000 . 3.000 2.883 2.814 2.960 . 0 0 "[ . 1]" 1
39 1 5 LYS H 1 5 LYS HB2 3.000 . 3.000 2.154 2.071 2.865 . 0 0 "[ . 1]" 1
40 1 5 LYS H 1 5 LYS HB3 3.000 . 3.000 2.988 2.079 3.128 0.128 7 0 "[ . 1]" 1
41 1 5 LYS H 1 5 LYS HG2 4.000 2.800 4.000 4.131 4.058 4.403 0.403 3 0 "[ . 1]" 1
42 1 5 LYS H 1 5 LYS HG3 4.000 2.800 4.000 4.261 4.093 4.312 0.312 2 0 "[ . 1]" 1
43 1 5 LYS H 1 6 TYR H 3.000 . 3.000 2.665 2.552 2.776 . 0 0 "[ . 1]" 1
44 1 5 LYS H 1 6 TYR QD 5.500 3.800 6.500 6.072 5.838 6.295 . 0 0 "[ . 1]" 1
45 1 5 LYS HA 1 5 LYS HB2 3.000 . 3.000 2.862 2.365 2.950 . 0 0 "[ . 1]" 1
46 1 5 LYS HA 1 5 LYS HB3 3.000 . 3.000 3.033 3.013 3.046 0.046 10 0 "[ . 1]" 1
47 1 5 LYS HA 1 5 LYS HG2 4.000 2.800 4.000 2.892 2.763 4.035 0.037 9 0 "[ . 1]" 1
48 1 5 LYS HA 1 5 LYS HG3 4.000 2.800 4.000 3.863 3.757 3.883 . 0 0 "[ . 1]" 1
49 1 5 LYS HA 1 6 TYR H 3.000 . 3.000 3.349 3.312 3.387 0.387 5 0 "[ . 1]" 1
50 1 5 LYS HA 1 6 TYR QD 5.500 3.800 6.500 6.088 5.718 6.352 . 0 0 "[ . 1]" 1
51 1 5 LYS HB2 1 6 TYR H 3.000 . 3.000 3.059 2.960 3.233 0.233 3 0 "[ . 1]" 1
52 1 5 LYS HB3 1 6 TYR H 3.000 . 3.000 2.293 1.921 2.415 . 0 0 "[ . 1]" 1
53 1 5 LYS QE 1 5 LYS HG2 4.000 2.800 5.000 3.360 3.150 3.447 . 0 0 "[ . 1]" 1
54 1 5 LYS QE 1 5 LYS HG3 4.000 2.800 5.000 2.707 2.161 2.932 0.639 3 1 "[ + . 1]" 1
55 1 5 LYS QE 1 6 TYR QE 5.500 3.800 5.500 4.342 3.837 4.807 . 0 0 "[ . 1]" 1
56 1 6 TYR H 1 6 TYR HA 3.000 . 3.000 2.962 2.886 2.996 . 0 0 "[ . 1]" 1
57 1 6 TYR H 1 6 TYR HB2 3.000 . 3.000 2.168 2.124 2.214 . 0 0 "[ . 1]" 1
58 1 6 TYR H 1 6 TYR HB3 3.000 . 3.000 2.952 2.912 3.019 0.019 5 0 "[ . 1]" 1
59 1 6 TYR H 1 6 TYR QD 3.000 . 4.000 4.007 3.801 4.175 0.175 8 0 "[ . 1]" 1
60 1 6 TYR H 1 6 TYR QE 5.500 3.800 6.500 6.062 5.960 6.132 . 0 0 "[ . 1]" 1
61 1 6 TYR H 1 7 HIS H 3.000 . 3.000 2.986 2.940 3.090 0.090 3 0 "[ . 1]" 1
62 1 6 TYR HA 1 6 TYR HB2 3.000 . 3.000 2.781 2.721 2.830 . 0 0 "[ . 1]" 1
63 1 6 TYR HA 1 6 TYR HB3 3.000 . 3.000 3.076 3.060 3.106 0.106 3 0 "[ . 1]" 1
64 1 6 TYR HA 1 6 TYR QD 3.000 . 3.000 2.562 1.651 3.105 0.105 3 0 "[ . 1]" 1
65 1 6 TYR HA 1 6 TYR QE 4.000 2.800 5.000 4.361 4.044 4.581 . 0 0 "[ . 1]" 1
66 1 6 TYR HA 1 7 HIS H 3.000 . 3.000 3.347 3.275 3.377 0.377 5 0 "[ . 1]" 1
67 1 6 TYR HA 1 7 HIS HD2 5.500 3.800 5.500 4.983 4.450 6.033 0.533 9 2 "[ . +-]" 1
68 1 6 TYR HA 1 8 LEU H 4.000 2.800 4.000 3.882 3.607 4.058 0.058 8 0 "[ . 1]" 1
69 1 6 TYR HB2 1 6 TYR QD 3.000 . 3.000 2.441 2.281 2.685 . 0 0 "[ . 1]" 1
70 1 6 TYR HB2 1 6 TYR QE 4.000 2.800 5.000 4.441 4.388 4.500 . 0 0 "[ . 1]" 1
71 1 6 TYR HB2 1 7 HIS H 3.000 . 3.000 3.074 3.054 3.097 0.097 3 0 "[ . 1]" 1
72 1 6 TYR HB2 1 8 LEU H 5.500 3.800 5.500 5.014 4.896 5.077 . 0 0 "[ . 1]" 1
73 1 6 TYR HB3 1 6 TYR QD 3.000 . 3.000 2.622 2.426 2.805 . 0 0 "[ . 1]" 1
74 1 6 TYR HB3 1 6 TYR QE 4.000 2.800 5.000 4.524 4.462 4.576 . 0 0 "[ . 1]" 1
75 1 6 TYR HB3 1 7 HIS H 3.000 . 3.000 1.856 1.839 1.879 . 0 0 "[ . 1]" 1
76 1 6 TYR HB3 1 8 LEU H 5.500 3.800 5.500 3.700 3.681 3.717 0.119 8 0 "[ . 1]" 1
77 1 6 TYR QD 1 7 HIS H 4.000 2.800 5.000 3.589 3.342 3.926 . 0 0 "[ . 1]" 1
78 1 6 TYR QD 1 8 LEU QB 4.000 2.800 5.000 2.844 1.939 3.776 0.861 1 2 "[+ . - 1]" 1
79 1 6 TYR QE 1 8 LEU QB 4.000 2.800 5.000 3.468 2.862 4.251 . 0 0 "[ . 1]" 1
80 1 7 HIS H 1 7 HIS HA 3.000 . 3.000 2.441 2.389 2.464 . 0 0 "[ . 1]" 1
81 1 7 HIS H 1 7 HIS HD2 4.000 2.800 4.000 3.721 2.758 4.149 0.149 4 0 "[ . 1]" 1
82 1 7 HIS H 1 8 LEU H 3.000 . 3.000 3.144 3.114 3.192 0.192 10 0 "[ . 1]" 1
83 1 7 HIS HA 1 7 HIS HB2 3.000 . 3.000 2.551 2.381 2.940 . 0 0 "[ . 1]" 1
84 1 7 HIS HA 1 7 HIS HB3 3.000 . 3.000 3.019 3.013 3.029 0.029 6 0 "[ . 1]" 1
85 1 7 HIS HA 1 8 LEU H 3.000 . 3.000 2.488 2.388 2.694 . 0 0 "[ . 1]" 1
86 1 7 HIS HB2 1 7 HIS HD2 5.764 2.800 4.000 3.576 2.790 3.886 0.010 9 0 "[ . 1]" 1
87 1 7 HIS HB2 1 8 LEU H 5.500 3.800 5.500 4.525 4.399 4.602 . 0 0 "[ . 1]" 1
88 1 7 HIS HB3 1 7 HIS HD2 4.000 2.800 4.000 3.090 2.785 3.804 0.015 4 0 "[ . 1]" 1
89 1 7 HIS HB3 1 8 LEU H 5.500 3.800 5.500 4.386 4.097 4.500 . 0 0 "[ . 1]" 1
90 1 8 LEU H 1 8 LEU HA 3.000 . 3.000 3.043 3.021 3.057 0.057 4 0 "[ . 1]" 1
91 1 8 LEU H 1 8 LEU QD 5.500 3.800 7.900 3.755 3.478 4.024 0.322 8 0 "[ . 1]" 1
92 1 8 LEU H 1 9 GLN H 3.000 . 3.000 2.653 2.192 3.026 0.026 1 0 "[ . 1]" 1
93 1 8 LEU HA 1 8 LEU QD 4.000 2.800 6.400 2.031 1.711 2.648 1.089 3 8 "[**+** -* *]" 1
94 1 8 LEU HA 1 9 GLN H 3.000 . 3.000 2.980 2.725 3.083 0.083 9 0 "[ . 1]" 1
95 1 8 LEU HA 1 11 ARG QB 4.000 2.800 4.000 3.242 2.894 3.426 . 0 0 "[ . 1]" 1
96 1 8 LEU HA 1 12 VAL QG 5.500 3.800 5.500 4.056 3.512 4.305 0.288 2 0 "[ . 1]" 1
97 1 8 LEU QB 1 12 VAL QG . 2.800 4.000 2.110 1.386 2.343 1.414 2 8 "[*+*** - **]" 1
98 1 8 LEU QD 1 9 GLN HA 6.500 3.800 6.500 4.834 4.431 5.032 . 0 0 "[ . 1]" 1
99 1 9 GLN H 1 9 GLN HA 3.000 . 3.000 2.929 2.821 2.995 . 0 0 "[ . 1]" 1
100 1 9 GLN H 1 9 GLN HB2 3.000 . 3.000 1.999 1.955 2.054 . 0 0 "[ . 1]" 1
101 1 9 GLN H 1 9 GLN HB3 3.000 . 3.000 3.099 3.082 3.119 0.119 2 0 "[ . 1]" 1
102 1 9 GLN H 1 9 GLN HG2 4.000 2.800 4.000 4.209 4.176 4.249 0.249 1 0 "[ . 1]" 1
103 1 9 GLN H 1 9 GLN HG3 4.000 2.800 4.000 3.774 3.694 3.845 . 0 0 "[ . 1]" 1
104 1 9 GLN H 1 10 GLU H 3.000 . 3.000 2.700 2.372 3.002 0.002 2 0 "[ . 1]" 1
105 1 9 GLN HA 1 9 GLN HB2 3.000 . 3.000 2.916 2.862 2.955 . 0 0 "[ . 1]" 1
106 1 9 GLN HA 1 9 GLN HB3 3.000 . 3.000 2.994 2.969 3.010 0.010 10 0 "[ . 1]" 1
107 1 9 GLN HA 1 9 GLN HG2 3.000 . 3.000 2.214 2.190 2.261 . 0 0 "[ . 1]" 1
108 1 9 GLN HA 1 9 GLN HG3 3.000 . 3.000 3.058 3.031 3.071 0.071 1 0 "[ . 1]" 1
109 1 9 GLN HA 1 10 GLU H 4.000 2.800 4.000 3.423 3.274 3.533 . 0 0 "[ . 1]" 1
110 1 9 GLN HA 1 12 VAL HB 3.000 2.800 4.000 4.145 4.000 4.238 0.238 4 0 "[ . 1]" 1
111 1 9 GLN HE21 1 9 GLN HG2 3.000 . 3.000 2.636 2.292 3.240 0.240 2 0 "[ . 1]" 1
112 1 9 GLN HE21 1 9 GLN HG3 3.000 . 3.000 2.542 2.208 3.183 0.183 2 0 "[ . 1]" 1
113 1 9 GLN HE22 1 9 GLN HG2 4.000 2.800 4.000 3.725 3.603 3.937 . 0 0 "[ . 1]" 1
114 1 9 GLN HE22 1 9 GLN HG3 4.000 2.800 4.000 3.655 3.525 3.932 . 0 0 "[ . 1]" 1
115 1 9 GLN HG2 1 10 GLU H 5.747 . 5.747 5.078 4.910 5.160 . 0 0 "[ . 1]" 1
116 1 10 GLU H 1 10 GLU HA 3.000 . 3.000 3.058 3.052 3.065 0.065 10 0 "[ . 1]" 1
117 1 10 GLU H 1 10 GLU QB 3.000 . 3.000 2.440 2.316 2.499 . 0 0 "[ . 1]" 1
118 1 10 GLU H 1 10 GLU QG 3.000 . 4.000 3.276 2.967 3.647 . 0 0 "[ . 1]" 1
119 1 10 GLU H 1 11 ARG H 3.000 . 3.000 2.676 2.155 3.015 0.015 2 0 "[ . 1]" 1
120 1 10 GLU HA 1 11 ARG H 4.000 2.800 4.000 2.821 2.762 3.065 0.038 2 0 "[ . 1]" 1
121 1 10 GLU HA 1 13 ASP H 4.000 2.800 4.000 4.075 4.035 4.122 0.122 2 0 "[ . 1]" 1
122 1 10 GLU HA 1 13 ASP HB2 3.000 2.800 4.000 3.219 3.054 3.425 . 0 0 "[ . 1]" 1
123 1 10 GLU HA 1 13 ASP HB3 3.000 2.800 4.000 3.791 3.584 4.016 0.016 2 0 "[ . 1]" 1
124 1 11 ARG H 1 11 ARG HA 4.000 2.800 4.000 2.977 2.956 3.006 . 0 0 "[ . 1]" 1
125 1 11 ARG H 1 11 ARG HG2 4.761 . 4.761 4.382 3.153 4.834 0.073 7 0 "[ . 1]" 1
126 1 11 ARG H 1 12 VAL H 3.000 . 3.000 1.880 1.842 1.895 . 0 0 "[ . 1]" 1
127 1 11 ARG H 1 14 LYS H 4.000 2.800 4.000 3.945 3.705 4.035 0.035 9 0 "[ . 1]" 1
128 1 11 ARG HA 1 11 ARG HG2 4.000 2.800 4.000 3.731 3.056 4.013 0.013 3 0 "[ . 1]" 1
129 1 11 ARG HA 1 11 ARG HG3 4.000 2.800 4.000 3.073 2.796 3.943 0.004 7 0 "[ . 1]" 1
130 1 11 ARG HA 1 12 VAL H 3.000 . 3.000 3.384 3.357 3.401 0.401 4 0 "[ . 1]" 1
131 1 11 ARG HA 1 14 LYS QB 3.000 2.800 4.000 3.170 2.809 3.501 . 0 0 "[ . 1]" 1
132 1 11 ARG HA 1 14 LYS QE 5.500 3.800 6.500 4.881 3.292 5.771 0.508 7 1 "[ . + 1]" 1
133 1 11 ARG HD2 1 11 ARG HE 3.000 . 3.000 2.786 2.385 3.010 0.010 8 0 "[ . 1]" 1
134 1 11 ARG HD2 1 11 ARG HG2 3.000 . 3.000 2.679 2.277 3.077 0.077 9 0 "[ . 1]" 1
135 1 11 ARG HD2 1 11 ARG HG3 3.000 . 3.000 2.539 2.292 3.009 0.009 10 0 "[ . 1]" 1
136 1 11 ARG HD3 1 11 ARG HE 3.000 . 3.000 2.671 2.371 3.017 0.017 5 0 "[ . 1]" 1
137 1 11 ARG HD3 1 11 ARG HG2 3.000 . 3.000 2.862 2.461 3.038 0.038 4 0 "[ . 1]" 1
138 1 11 ARG HD3 1 11 ARG HG3 3.000 . 3.000 2.692 2.294 3.064 0.064 9 0 "[ . 1]" 1
139 1 11 ARG HE 1 11 ARG HG2 4.000 2.800 4.000 3.183 2.800 3.967 . 7 0 "[ . 1]" 1
140 1 11 ARG HE 1 11 ARG HG3 4.000 2.800 4.000 3.510 2.893 3.974 . 0 0 "[ . 1]" 1
141 1 11 ARG HG2 1 12 VAL H 4.000 2.800 4.000 3.556 3.112 4.016 0.016 6 0 "[ . 1]" 1
142 1 11 ARG HG3 1 12 VAL H 4.000 2.800 4.000 3.573 3.161 3.990 . 0 0 "[ . 1]" 1
143 1 12 VAL H 1 12 VAL HA 3.000 . 3.000 2.972 2.936 3.006 0.006 6 0 "[ . 1]" 1
144 1 12 VAL H 1 12 VAL HB 3.000 . 3.000 2.318 2.049 3.303 0.303 9 0 "[ . 1]" 1
145 1 12 VAL H 1 12 VAL QG 3.000 . 4.000 2.760 1.669 3.039 0.031 9 0 "[ . 1]" 1
146 1 12 VAL HA 1 12 VAL QG 3.000 . 4.000 2.321 2.286 2.405 . 0 0 "[ . 1]" 1
147 1 12 VAL HA 1 13 ASP H 3.000 . 3.000 3.135 3.104 3.205 0.205 2 0 "[ . 1]" 1
148 1 12 VAL HA 1 15 VAL HB 3.000 2.800 4.000 3.163 2.795 3.872 0.005 3 0 "[ . 1]" 1
149 1 12 VAL QG 1 13 ASP HA 5.500 2.800 8.000 3.703 3.467 4.505 . 0 0 "[ . 1]" 1
150 1 13 ASP H 1 13 ASP HA 3.000 . 3.000 3.036 3.019 3.044 0.044 3 0 "[ . 1]" 1
151 1 13 ASP H 1 13 ASP HB2 3.000 . 3.000 2.401 2.274 2.510 . 0 0 "[ . 1]" 1
152 1 13 ASP H 1 13 ASP HB3 3.000 . 3.000 3.047 3.030 3.062 0.062 10 0 "[ . 1]" 1
153 1 13 ASP H 1 14 LYS H 3.000 . 3.000 2.074 1.942 2.277 . 0 0 "[ . 1]" 1
154 1 13 ASP HA 1 13 ASP HB2 3.000 . 3.000 2.856 2.839 2.882 . 0 0 "[ . 1]" 1
155 1 13 ASP HA 1 13 ASP HB3 3.000 . 3.000 3.027 3.017 3.035 0.035 3 0 "[ . 1]" 1
156 1 13 ASP HA 1 14 LYS H 4.000 2.800 4.000 3.499 3.487 3.510 . 0 0 "[ . 1]" 1
157 1 13 ASP HA 1 16 LYS H 3.000 2.800 4.000 3.591 3.438 3.837 . 0 0 "[ . 1]" 1
158 1 13 ASP HA 1 16 LYS HB3 4.000 2.800 4.000 3.686 3.066 4.010 0.010 3 0 "[ . 1]" 1
159 1 13 ASP HB2 1 14 LYS H 3.000 . 3.000 3.061 3.050 3.081 0.081 10 0 "[ . 1]" 1
160 1 13 ASP HB3 1 14 LYS H 3.000 . 3.000 2.400 2.335 2.519 . 0 0 "[ . 1]" 1
161 1 14 LYS H 1 14 LYS HA 3.000 . 3.000 2.902 2.868 2.932 . 0 0 "[ . 1]" 1
162 1 14 LYS H 1 14 LYS QB 3.000 . 3.000 2.137 2.075 2.267 . 0 0 "[ . 1]" 1
163 1 14 LYS H 1 15 VAL H 3.000 . 3.000 2.812 2.710 2.967 . 0 0 "[ . 1]" 1
164 1 14 LYS HA 1 14 LYS QE 5.500 3.800 6.500 4.314 3.605 5.366 0.195 5 0 "[ . 1]" 1
165 1 14 LYS HA 1 14 LYS HG2 4.000 2.800 4.000 3.518 2.810 3.785 . 0 0 "[ . 1]" 1
166 1 14 LYS HA 1 14 LYS HG3 4.000 2.800 4.000 3.078 2.804 3.752 . 0 0 "[ . 1]" 1
167 1 14 LYS HA 1 17 LYS QB 3.000 2.800 4.000 3.421 3.216 3.596 . 0 0 "[ . 1]" 1
168 1 14 LYS QE 1 14 LYS HG2 4.000 2.800 5.000 2.597 2.171 3.210 0.629 2 2 "[ + .- 1]" 1
169 1 14 LYS QE 1 14 LYS HG3 4.000 2.800 5.000 3.064 2.199 3.479 0.601 10 1 "[ . +]" 1
170 1 15 VAL H 1 15 VAL HA 3.000 . 3.000 2.943 2.883 3.002 0.002 5 0 "[ . 1]" 1
171 1 15 VAL H 1 15 VAL HB 3.000 . 3.000 2.484 2.066 3.119 0.119 6 0 "[ . 1]" 1
172 1 15 VAL H 1 15 VAL QG 3.000 . 4.000 2.479 1.580 3.039 0.120 4 0 "[ . 1]" 1
173 1 15 VAL H 1 16 LYS H 3.000 . 3.000 2.603 2.391 2.746 . 0 0 "[ . 1]" 1
174 1 15 VAL HA 1 15 VAL HB 3.000 . 3.000 2.971 2.928 3.017 0.017 4 0 "[ . 1]" 1
175 1 15 VAL HA 1 15 VAL QG 3.000 . 4.000 2.294 2.265 2.334 . 0 0 "[ . 1]" 1
176 1 15 VAL HA 1 16 LYS H 4.000 2.800 4.000 3.467 3.450 3.504 . 0 0 "[ . 1]" 1
177 1 15 VAL HA 1 18 LYS H 3.000 2.800 4.000 3.702 3.483 4.003 0.003 10 0 "[ . 1]" 1
178 1 15 VAL HA 1 18 LYS QB 3.000 2.800 4.000 2.656 2.056 3.404 0.744 4 3 "[ +-* 1]" 1
179 1 15 VAL HB 1 16 LYS H 4.000 2.800 4.000 3.248 2.799 3.483 0.001 6 0 "[ . 1]" 1
180 1 15 VAL QG 1 16 LYS H 4.000 3.800 6.500 3.011 2.847 3.372 0.953 8 9 "[*-* ***+**]" 1
181 1 16 LYS H 1 16 LYS HA 3.000 . 3.000 2.940 2.908 2.977 . 0 0 "[ . 1]" 1
182 1 16 LYS H 1 16 LYS HB2 3.000 . 3.000 2.522 2.241 2.810 . 0 0 "[ . 1]" 1
183 1 16 LYS H 1 16 LYS HB3 3.000 . 3.000 2.625 2.335 2.939 . 0 0 "[ . 1]" 1
184 1 16 LYS H 1 16 LYS QG 4.000 2.800 5.000 4.111 3.930 4.184 . 0 0 "[ . 1]" 1
185 1 16 LYS H 1 17 LYS H 3.000 . 3.000 2.594 2.453 2.765 . 0 0 "[ . 1]" 1
186 1 16 LYS HA 1 16 LYS HB2 3.000 . 3.000 2.575 2.416 2.729 . 0 0 "[ . 1]" 1
187 1 16 LYS HA 1 16 LYS HB3 3.000 . 3.000 3.075 3.056 3.086 0.086 1 0 "[ . 1]" 1
188 1 16 LYS HA 1 16 LYS QG 4.000 2.800 5.000 2.712 2.249 3.022 0.551 9 1 "[ . +1]" 1
189 1 16 LYS HA 1 19 VAL HB 4.000 2.800 4.000 3.799 3.479 4.015 0.015 8 0 "[ . 1]" 1
190 1 17 LYS H 1 17 LYS QB 3.000 . 4.000 2.279 2.197 2.363 . 0 0 "[ . 1]" 1
191 1 17 LYS H 1 17 LYS QG 4.000 2.800 5.000 3.874 3.003 4.168 . 0 0 "[ . 1]" 1
192 1 17 LYS HA 1 18 LYS H 3.000 . 3.000 3.029 2.992 3.079 0.079 3 0 "[ . 1]" 1
193 1 17 LYS HA 1 20 LYS HB2 3.000 2.800 4.000 2.993 2.842 3.125 . 0 0 "[ . 1]" 1
194 1 17 LYS HA 1 20 LYS HB3 3.000 2.800 4.000 3.971 3.680 4.030 0.030 3 0 "[ . 1]" 1
195 1 18 LYS H 1 18 LYS HA 3.000 . 3.000 3.050 3.034 3.056 0.056 5 0 "[ . 1]" 1
196 1 18 LYS H 1 18 LYS QB 3.000 . 3.000 2.463 2.427 2.531 . 0 0 "[ . 1]" 1
197 1 18 LYS H 1 18 LYS HG2 4.000 2.800 4.000 3.233 2.794 4.046 0.046 7 0 "[ . 1]" 1
198 1 18 LYS H 1 18 LYS HG3 4.000 2.800 4.000 3.908 2.798 4.116 0.116 3 0 "[ . 1]" 1
199 1 18 LYS H 1 19 VAL H 3.000 . 3.000 1.983 1.898 2.239 . 0 0 "[ . 1]" 1
200 1 18 LYS HA 1 18 LYS QE 5.500 3.800 6.500 4.192 3.562 5.476 0.238 2 0 "[ . 1]" 1
201 1 18 LYS HA 1 18 LYS HG2 4.000 2.800 4.000 3.336 2.788 4.079 0.079 5 0 "[ . 1]" 1
202 1 18 LYS HA 1 18 LYS HG3 4.000 2.800 4.000 3.584 3.085 3.832 . 0 0 "[ . 1]" 1
203 1 18 LYS HA 1 19 VAL H 4.000 2.800 4.000 3.429 3.383 3.461 . 0 0 "[ . 1]" 1
204 1 18 LYS QE 1 18 LYS HG2 4.000 2.800 5.000 2.889 2.141 3.420 0.659 5 1 "[ + 1]" 1
205 1 18 LYS QE 1 18 LYS HG3 4.000 2.800 5.000 2.662 2.187 3.369 0.613 6 2 "[- .+ 1]" 1
206 1 19 VAL H 1 19 VAL HA 3.000 . 3.000 3.002 2.999 3.006 0.006 9 0 "[ . 1]" 1
207 1 19 VAL H 1 19 VAL HB 3.000 . 3.000 2.068 2.064 2.072 . 0 0 "[ . 1]" 1
208 1 19 VAL H 1 19 VAL QG 3.000 . 4.000 3.028 3.020 3.034 . 0 0 "[ . 1]" 1
209 1 19 VAL H 1 20 LYS H 3.000 . 3.000 2.160 2.124 2.185 . 0 0 "[ . 1]" 1
210 1 19 VAL HA 1 19 VAL HB 3.000 . 3.000 3.026 3.017 3.032 0.032 9 0 "[ . 1]" 1
211 1 19 VAL HA 1 20 LYS H 3.000 . 3.000 3.322 3.317 3.326 0.326 7 0 "[ . 1]" 1
212 1 19 VAL HA 1 22 VAL HB 3.000 2.800 4.000 2.918 2.797 3.134 0.003 5 0 "[ . 1]" 1
213 1 19 VAL HB 1 20 LYS H 3.000 . 3.000 3.088 3.081 3.094 0.094 5 0 "[ . 1]" 1
214 1 19 VAL QG 1 20 LYS H 4.000 3.800 6.500 2.953 2.937 2.980 0.863 2 10 [*+****-***] 1
215 1 20 LYS H 1 20 LYS HA 3.000 . 3.000 2.982 2.966 3.000 . 0 0 "[ . 1]" 1
216 1 20 LYS H 1 20 LYS HB2 3.000 . 3.000 2.133 2.116 2.159 . 0 0 "[ . 1]" 1
217 1 20 LYS H 1 20 LYS HB3 3.000 . 3.000 3.065 3.044 3.073 0.073 5 0 "[ . 1]" 1
218 1 20 LYS H 1 21 ASP H 3.000 . 3.000 2.225 2.130 2.285 . 0 0 "[ . 1]" 1
219 1 20 LYS HA 1 20 LYS HB2 3.000 . 3.000 2.889 2.875 2.899 . 0 0 "[ . 1]" 1
220 1 20 LYS HA 1 20 LYS HB3 3.000 . 3.000 3.007 3.002 3.012 0.012 8 0 "[ . 1]" 1
221 1 20 LYS HA 1 21 ASP H 3.000 . 3.000 3.370 3.365 3.372 0.372 1 0 "[ . 1]" 1
222 1 20 LYS HB2 1 21 ASP H 3.000 . 3.000 3.099 3.091 3.108 0.108 3 0 "[ . 1]" 1
223 1 20 LYS HB3 1 21 ASP H 3.000 . 3.000 2.644 2.597 2.668 . 0 0 "[ . 1]" 1
224 1 21 ASP H 1 21 ASP HA 3.000 . 3.000 2.969 2.962 2.976 . 0 0 "[ . 1]" 1
225 1 21 ASP H 1 21 ASP HB2 3.000 . 3.000 2.155 2.129 2.180 . 0 0 "[ . 1]" 1
226 1 21 ASP H 1 21 ASP HB3 3.000 . 3.000 3.074 3.067 3.085 0.085 3 0 "[ . 1]" 1
227 1 21 ASP H 1 22 VAL H 3.000 . 3.000 2.586 2.532 2.634 . 0 0 "[ . 1]" 1
228 1 21 ASP HA 1 21 ASP HB2 3.000 . 3.000 2.865 2.846 2.888 . 0 0 "[ . 1]" 1
229 1 21 ASP HA 1 21 ASP HB3 3.000 . 3.000 3.035 3.026 3.042 0.042 2 0 "[ . 1]" 1
230 1 21 ASP HA 1 22 VAL H 4.000 2.800 4.000 3.507 3.500 3.513 . 0 0 "[ . 1]" 1
231 1 21 ASP HA 1 24 GLU QB 4.000 2.800 4.000 2.949 2.793 3.079 0.007 4 0 "[ . 1]" 1
232 1 22 VAL H 1 22 VAL HA 3.000 . 3.000 2.977 2.968 2.982 . 0 0 "[ . 1]" 1
233 1 22 VAL H 1 22 VAL HB 3.000 . 3.000 2.085 2.081 2.089 . 0 0 "[ . 1]" 1
234 1 22 VAL H 1 22 VAL MG1 3.000 . 4.000 3.401 3.385 3.410 . 0 0 "[ . 1]" 1
235 1 22 VAL H 1 22 VAL MG2 3.000 . 4.000 3.420 3.407 3.431 . 0 0 "[ . 1]" 1
236 1 22 VAL H 1 23 GLU H 3.000 . 3.000 2.792 2.739 2.837 . 0 0 "[ . 1]" 1
237 1 22 VAL HA 1 22 VAL HB 3.000 . 3.000 2.966 2.950 2.976 . 0 0 "[ . 1]" 1
238 1 22 VAL HA 1 22 VAL MG1 3.000 . 4.000 3.146 3.118 3.179 . 0 0 "[ . 1]" 1
239 1 22 VAL HA 1 22 VAL MG2 3.000 . 4.000 2.356 2.330 2.373 . 0 0 "[ . 1]" 1
240 1 22 VAL HA 1 25 LYS QB 3.000 2.800 4.000 3.537 3.318 3.672 . 0 0 "[ . 1]" 1
241 1 22 VAL MG1 1 23 GLU H 5.500 3.800 6.500 3.659 3.592 3.749 0.208 8 0 "[ . 1]" 1
242 1 22 VAL MG2 1 23 GLU H 5.500 3.800 6.500 4.606 4.585 4.623 . 0 0 "[ . 1]" 1
243 1 23 GLU H 1 23 GLU HA 3.000 . 3.000 3.051 3.048 3.054 0.054 4 0 "[ . 1]" 1
244 1 23 GLU H 1 23 GLU QB 3.000 . 3.000 2.461 2.441 2.479 . 0 0 "[ . 1]" 1
245 1 23 GLU H 1 23 GLU QG 4.000 2.800 4.000 3.560 3.404 3.644 . 0 0 "[ . 1]" 1
246 1 23 GLU H 1 24 GLU H 3.000 . 3.000 2.058 2.007 2.094 . 0 0 "[ . 1]" 1
247 1 23 GLU HA 1 23 GLU QG 3.000 . 4.000 2.849 2.291 3.339 . 0 0 "[ . 1]" 1
248 1 23 GLU HA 1 24 GLU H 3.000 . 3.000 3.092 3.069 3.111 0.111 2 0 "[ . 1]" 1
249 1 23 GLU HA 1 26 SER HB2 3.000 2.800 4.000 3.049 2.805 3.393 . 0 0 "[ . 1]" 1
250 1 23 GLU HA 1 26 SER HB3 3.000 2.800 4.000 3.252 2.802 4.013 0.013 2 0 "[ . 1]" 1
251 1 24 GLU H 1 24 GLU HA 3.000 . 3.000 3.052 3.044 3.061 0.061 3 0 "[ . 1]" 1
252 1 24 GLU H 1 24 GLU HG2 4.000 2.800 4.000 3.861 3.505 4.043 0.043 9 0 "[ . 1]" 1
253 1 24 GLU H 1 24 GLU HG3 4.000 2.800 4.000 3.978 3.883 4.030 0.030 9 0 "[ . 1]" 1
254 1 24 GLU HA 1 25 LYS H 4.000 2.800 4.000 3.492 3.473 3.510 . 0 0 "[ . 1]" 1
255 1 24 GLU HA 1 27 LYS H 3.000 2.800 3.700 3.573 3.408 3.705 0.005 9 0 "[ . 1]" 1
256 1 24 GLU HA 1 27 LYS QB 3.000 2.800 4.000 3.205 3.171 3.310 . 0 0 "[ . 1]" 1
257 1 24 GLU QB 1 25 LYS H 3.000 . 3.000 2.663 2.528 2.763 . 0 0 "[ . 1]" 1
258 1 25 LYS H 1 25 LYS HA 3.000 . 3.000 2.999 2.984 3.018 0.018 2 0 "[ . 1]" 1
259 1 25 LYS H 1 25 LYS QB 3.000 . 3.000 2.194 2.086 2.301 . 0 0 "[ . 1]" 1
260 1 25 LYS H 1 26 SER H 3.000 . 3.000 2.774 2.684 2.886 . 0 0 "[ . 1]" 1
261 1 25 LYS HA 1 26 SER H 3.000 . 3.000 3.070 3.048 3.106 0.106 4 0 "[ . 1]" 1
262 1 25 LYS HA 1 28 GLU HB2 3.000 2.800 4.000 3.299 2.805 3.710 . 0 0 "[ . 1]" 1
263 1 25 LYS HA 1 28 GLU HB3 3.000 2.800 4.000 3.547 3.019 3.835 . 0 0 "[ . 1]" 1
264 1 26 SER H 1 26 SER HA 3.000 . 3.000 3.050 3.045 3.055 0.055 4 0 "[ . 1]" 1
265 1 26 SER H 1 27 LYS H 3.000 . 3.000 1.897 1.895 1.899 . 0 0 "[ . 1]" 1
266 1 26 SER HA 1 27 LYS H 4.000 2.800 4.000 3.468 3.410 3.491 . 0 0 "[ . 1]" 1
267 1 26 SER HA 1 29 TRP HB2 4.000 2.800 4.000 3.319 2.912 3.526 . 0 0 "[ . 1]" 1
268 1 26 SER HA 1 29 TRP HB3 4.000 2.800 4.000 2.884 2.790 3.116 0.010 7 0 "[ . 1]" 1
269 1 27 LYS H 1 27 LYS HA 3.000 . 3.000 2.934 2.920 2.976 . 0 0 "[ . 1]" 1
270 1 27 LYS H 1 27 LYS QB 3.000 . 3.000 2.219 2.070 2.329 . 0 0 "[ . 1]" 1
271 1 27 LYS H 1 27 LYS HG2 4.000 2.800 4.000 3.108 2.820 4.060 0.060 3 0 "[ . 1]" 1
272 1 27 LYS H 1 27 LYS HG3 4.000 2.800 4.000 3.886 2.793 4.126 0.126 10 0 "[ . 1]" 1
273 1 27 LYS H 1 28 GLU H 3.000 . 3.000 2.622 2.529 2.743 . 0 0 "[ . 1]" 1
274 1 27 LYS HA 1 27 LYS HG2 4.000 2.800 4.000 2.934 2.794 4.046 0.046 10 0 "[ . 1]" 1
275 1 27 LYS HA 1 27 LYS HG3 4.000 2.800 4.000 3.601 2.799 3.741 0.001 3 0 "[ . 1]" 1
276 1 27 LYS HA 1 30 VAL H 3.000 2.800 3.700 3.465 3.331 3.642 . 0 0 "[ . 1]" 1
277 1 27 LYS HA 1 30 VAL HB 4.000 2.800 4.000 3.423 2.971 4.038 0.038 7 0 "[ . 1]" 1
278 1 27 LYS QB 1 28 GLU H 3.000 . 3.000 2.599 2.397 2.758 . 0 0 "[ . 1]" 1
279 1 27 LYS QB 1 30 VAL H 5.500 3.800 5.500 4.870 4.755 5.033 . 0 0 "[ . 1]" 1
280 1 28 GLU H 1 28 GLU HA 3.000 . 3.000 2.932 2.830 2.976 . 0 0 "[ . 1]" 1
281 1 28 GLU H 1 28 GLU HB2 3.000 . 3.000 2.192 2.116 2.404 . 0 0 "[ . 1]" 1
282 1 28 GLU H 1 28 GLU HB3 3.000 . 3.000 2.897 2.651 3.000 0.000 9 0 "[ . 1]" 1
283 1 28 GLU H 1 28 GLU HG3 4.746 . 4.746 4.483 4.215 4.782 0.036 5 0 "[ . 1]" 1
284 1 28 GLU H 1 29 TRP H 3.000 . 3.000 2.699 2.580 2.965 . 0 0 "[ . 1]" 1
285 1 28 GLU HA 1 28 GLU HB2 3.000 . 3.000 2.728 2.529 2.784 . 0 0 "[ . 1]" 1
286 1 28 GLU HA 1 28 GLU HB3 3.000 . 3.000 3.046 3.030 3.079 0.079 10 0 "[ . 1]" 1
287 1 28 GLU HA 1 29 TRP HD1 5.500 3.800 7.500 7.621 7.576 7.680 0.180 2 0 "[ . 1]" 1
288 1 29 TRP H 1 29 TRP HA 3.000 . 3.000 3.005 2.978 3.022 0.022 9 0 "[ . 1]" 1
289 1 29 TRP H 1 29 TRP HB2 3.000 . 3.000 2.761 2.719 2.867 . 0 0 "[ . 1]" 1
290 1 29 TRP H 1 29 TRP HB3 3.000 . 3.000 2.297 2.220 2.344 . 0 0 "[ . 1]" 1
291 1 29 TRP H 1 30 VAL H 3.000 . 3.000 2.373 2.286 2.491 . 0 0 "[ . 1]" 1
292 1 29 TRP HA 1 29 TRP HB2 3.000 . 3.000 2.476 2.420 2.509 . 0 0 "[ . 1]" 1
293 1 29 TRP HA 1 29 TRP HB3 3.000 . 3.000 3.081 3.063 3.090 0.090 1 0 "[ . 1]" 1
294 1 29 TRP HA 1 29 TRP HD1 4.000 2.800 4.000 3.087 2.899 3.175 . 0 0 "[ . 1]" 1
295 1 29 TRP HA 1 29 TRP HE3 5.500 3.800 5.500 4.767 4.646 5.034 . 0 0 "[ . 1]" 1
296 1 29 TRP HA 1 32 LYS QB 3.000 2.800 4.000 3.160 2.991 3.316 . 0 0 "[ . 1]" 1
297 1 29 TRP HA 1 32 LYS HG3 5.762 . 7.762 4.139 3.283 4.815 . 0 0 "[ . 1]" 1
298 1 29 TRP HB2 1 29 TRP HD1 4.200 2.800 4.000 2.766 2.759 2.778 0.041 3 0 "[ . 1]" 1
299 1 29 TRP HB2 1 29 TRP HE3 4.500 2.800 4.200 4.185 4.130 4.208 0.008 9 0 "[ . 1]" 1
300 1 29 TRP HB3 1 29 TRP HD1 4.200 2.800 4.000 3.927 3.906 3.952 . 0 0 "[ . 1]" 1
301 1 29 TRP HB3 1 29 TRP HE3 4.500 2.800 4.200 2.757 2.755 2.759 0.045 6 0 "[ . 1]" 1
302 1 29 TRP HD1 1 32 LYS HG3 7.262 2.038 7.262 5.211 4.070 6.467 . 0 0 "[ . 1]" 1
303 1 29 TRP HD1 1 33 VAL QG 5.500 3.800 6.500 4.226 4.011 4.477 . 0 0 "[ . 1]" 1
304 1 29 TRP HE1 1 33 VAL QG . 3.800 6.500 3.044 2.887 3.178 0.913 6 10 [**-**+****] 1
305 1 29 TRP HE3 1 30 VAL HB 5.500 3.800 5.500 4.322 3.797 5.378 0.003 10 0 "[ . 1]" 1
306 1 29 TRP HE3 1 30 VAL QG . 3.800 5.000 2.486 2.344 2.771 1.456 8 10 [****-**+**] 1
307 1 29 TRP HE3 1 33 VAL QG 5.500 3.800 6.500 4.495 4.319 4.740 . 0 0 "[ . 1]" 1
308 1 29 TRP HH2 1 33 VAL QG 5.500 3.800 6.500 3.429 3.055 3.923 0.745 3 4 "[- + * *1]" 1
309 1 29 TRP HZ2 1 33 VAL QG 5.500 3.800 6.500 2.748 2.659 3.045 1.141 7 10 [******+**-] 1
310 1 29 TRP HZ3 1 30 VAL QG 4.000 3.800 6.500 3.123 2.856 3.578 0.944 10 7 "[****. *-+]" 1
311 1 29 TRP HZ3 1 33 VAL QG 5.500 3.800 6.500 4.077 3.767 4.566 0.033 3 0 "[ . 1]" 1
312 1 30 VAL H 1 30 VAL HA 3.000 . 3.000 2.959 2.920 2.980 . 0 0 "[ . 1]" 1
313 1 30 VAL H 1 30 VAL HB 3.000 . 3.000 2.368 2.050 3.087 0.087 5 0 "[ . 1]" 1
314 1 30 VAL H 1 30 VAL QG 3.000 . 4.000 2.582 1.572 3.011 0.128 6 0 "[ . 1]" 1
315 1 30 VAL H 1 31 GLN H 3.000 . 3.000 2.362 2.226 2.566 . 0 0 "[ . 1]" 1
316 1 30 VAL HA 1 30 VAL HB 3.000 . 3.000 3.006 2.990 3.019 0.019 7 0 "[ . 1]" 1
317 1 30 VAL HA 1 30 VAL QG 3.000 . 4.000 2.344 2.336 2.384 . 0 0 "[ . 1]" 1
318 1 30 VAL HA 1 31 GLN H 3.000 . 3.000 3.317 3.305 3.327 0.327 8 0 "[ . 1]" 1
319 1 30 VAL HA 1 32 LYS H 4.000 2.800 4.000 3.895 3.612 4.017 0.017 10 0 "[ . 1]" 1
320 1 30 VAL HA 1 33 VAL H 3.000 2.800 4.000 3.791 3.632 4.037 0.037 7 0 "[ . 1]" 1
321 1 30 VAL HA 1 33 VAL HB 3.000 2.800 4.000 3.598 3.381 3.892 . 0 0 "[ . 1]" 1
322 1 30 VAL HB 1 31 GLN H 3.000 . 3.000 3.054 3.030 3.071 0.071 3 0 "[ . 1]" 1
323 1 30 VAL QG 1 31 GLN H 4.000 3.800 6.500 2.975 2.831 3.177 0.969 10 10 [******-**+] 1
324 1 31 GLN H 1 31 GLN HA 3.000 . 3.000 2.935 2.910 2.957 . 0 0 "[ . 1]" 1
325 1 31 GLN H 1 31 GLN HB2 3.000 . 3.000 2.092 2.077 2.110 . 0 0 "[ . 1]" 1
326 1 31 GLN H 1 31 GLN HB3 3.000 . 3.000 3.262 3.258 3.264 0.264 6 0 "[ . 1]" 1
327 1 31 GLN H 1 31 GLN HG2 3.000 . 3.000 3.095 3.077 3.119 0.119 10 0 "[ . 1]" 1
328 1 31 GLN H 1 31 GLN HG3 3.000 . 3.000 1.900 1.888 1.915 . 0 0 "[ . 1]" 1
329 1 31 GLN H 1 32 LYS H 3.000 . 3.000 2.530 2.455 2.687 . 0 0 "[ . 1]" 1
330 1 31 GLN HA 1 31 GLN HB2 3.000 . 3.000 3.050 3.047 3.054 0.054 10 0 "[ . 1]" 1
331 1 31 GLN HA 1 31 GLN HB3 3.000 . 3.000 2.491 2.472 2.523 . 0 0 "[ . 1]" 1
332 1 31 GLN HA 1 31 GLN HG2 3.000 . 3.000 2.359 2.341 2.374 . 0 0 "[ . 1]" 1
333 1 31 GLN HA 1 31 GLN HG3 3.000 . 3.000 3.090 3.076 3.098 0.098 2 0 "[ . 1]" 1
334 1 31 GLN HA 1 34 GLU H 4.000 3.800 5.500 4.495 4.114 4.972 . 0 0 "[ . 1]" 1
335 1 31 GLN HE21 1 31 GLN HG2 4.000 2.800 4.000 3.209 2.773 3.457 0.027 6 0 "[ . 1]" 1
336 1 31 GLN HE21 1 31 GLN HG3 4.000 2.800 4.000 3.215 2.771 3.470 0.029 6 0 "[ . 1]" 1
337 1 31 GLN HE22 1 31 GLN HG2 4.000 2.800 4.000 3.968 3.811 4.042 0.042 7 0 "[ . 1]" 1
338 1 31 GLN HE22 1 31 GLN HG3 4.000 2.800 4.000 3.979 3.846 4.059 0.059 8 0 "[ . 1]" 1
339 1 32 LYS H 1 32 LYS HA 3.000 . 3.000 3.032 3.020 3.050 0.050 3 0 "[ . 1]" 1
340 1 32 LYS H 1 32 LYS QB 3.000 . 3.000 2.334 2.259 2.444 . 0 0 "[ . 1]" 1
341 1 32 LYS H 1 32 LYS HG2 4.000 2.800 4.000 3.481 3.185 4.006 0.006 3 0 "[ . 1]" 1
342 1 32 LYS H 1 32 LYS HG3 4.000 2.800 4.000 3.494 3.056 4.021 0.021 6 0 "[ . 1]" 1
343 1 32 LYS H 1 34 GLU H 3.000 2.800 4.000 3.840 3.663 4.006 0.006 7 0 "[ . 1]" 1
344 1 32 LYS HA 1 32 LYS QD 5.500 3.800 6.500 3.958 3.473 4.212 0.327 2 0 "[ . 1]" 1
345 1 33 VAL H 1 33 VAL HA 3.000 . 3.000 2.933 2.771 2.992 . 0 0 "[ . 1]" 1
346 1 33 VAL H 1 33 VAL HB 3.000 . 3.000 2.071 2.049 2.091 . 0 0 "[ . 1]" 1
347 1 33 VAL H 1 33 VAL QG 3.000 . 4.000 3.028 2.982 3.044 . 0 0 "[ . 1]" 1
348 1 33 VAL H 1 34 GLU H 3.000 . 3.000 2.440 2.217 2.941 . 0 0 "[ . 1]" 1
349 1 33 VAL HA 1 33 VAL HB 3.000 . 3.000 2.938 2.745 3.003 0.003 9 0 "[ . 1]" 1
350 1 33 VAL HA 1 33 VAL QG 3.000 . 4.000 2.327 2.260 2.351 . 0 0 "[ . 1]" 1
351 1 33 VAL HA 1 34 GLU H 3.000 . 3.000 3.345 3.330 3.378 0.378 7 0 "[ . 1]" 1
352 1 33 VAL HB 1 34 GLU H 3.000 . 3.000 3.057 3.010 3.145 0.145 6 0 "[ . 1]" 1
353 1 33 VAL QG 1 34 GLU H 4.000 2.800 5.000 2.498 1.917 2.741 0.883 6 2 "[ .+- 1]" 1
354 1 33 VAL QG 1 34 GLU HA 4.000 3.800 5.000 2.964 2.759 3.088 1.041 6 10 [*-***+****] 1
355 1 34 GLU H 1 34 GLU HA 3.000 . 3.000 2.952 2.913 2.970 . 0 0 "[ . 1]" 1
356 1 34 GLU H 1 34 GLU HB2 3.000 . 3.000 2.161 2.131 2.193 . 0 0 "[ . 1]" 1
357 1 34 GLU H 1 34 GLU HB3 3.000 . 3.000 3.277 3.271 3.286 0.286 5 0 "[ . 1]" 1
358 1 34 GLU H 1 34 GLU HG2 3.000 . 3.000 3.102 3.099 3.109 0.109 6 0 "[ . 1]" 1
359 1 34 GLU H 1 34 GLU HG3 3.000 . 3.000 1.911 1.888 2.002 . 0 0 "[ . 1]" 1
360 1 34 GLU HA 1 34 GLU HB2 3.000 . 3.000 3.049 3.043 3.061 0.061 6 0 "[ . 1]" 1
361 1 34 GLU HA 1 34 GLU HB3 3.000 . 3.000 2.456 2.411 2.546 . 0 0 "[ . 1]" 1
362 1 34 GLU HA 1 34 GLU HG2 3.000 . 3.000 2.409 2.370 2.430 . 0 0 "[ . 1]" 1
363 1 34 GLU HA 1 34 GLU HG3 3.000 . 3.000 3.124 3.114 3.139 0.139 7 0 "[ . 1]" 1
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