NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
379047 |
1hr1   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1hr1
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 159
_Distance_constraint_stats_list.Viol_count 730
_Distance_constraint_stats_list.Viol_total 2232.710
_Distance_constraint_stats_list.Viol_max 1.086
_Distance_constraint_stats_list.Viol_rms 0.1603
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0624
_Distance_constraint_stats_list.Viol_average_violations_only 0.2039
_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 6.163 0.574 9 2 "[ - . +1 .]"
1 2 LEU 13.655 0.945 2 6 "[*+ * * 1 - *.]"
1 3 ALA 4.783 0.574 9 2 "[ . +1 -.]"
1 4 TRP 5.525 0.238 6 0 "[ . 1 .]"
1 5 LYS 9.880 0.600 6 1 "[ .+ 1 .]"
1 6 TRP 5.134 0.569 6 1 "[ .+ 1 .]"
1 7 ALA 5.053 0.322 14 0 "[ . 1 .]"
1 8 TRP 4.260 0.226 2 0 "[ . 1 .]"
1 9 TRP 19.299 0.880 12 15 [***********+**-]
1 10 ALA 11.191 0.616 10 4 "[ - . * + *]"
1 11 TRP 9.850 0.616 10 5 "[ - .** + *]"
1 12 ARG 64.062 0.930 4 15 [-**+***********]
1 13 ARG 30.807 1.086 15 14 "[***-** *******+]"
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 HA 1 1 ILE MG 3.900 2.800 5.000 2.959 2.296 3.195 0.504 3 1 "[ + . 1 .]" 1
2 1 1 ILE HA 1 2 LEU H 2.800 2.500 3.100 2.706 2.490 3.087 0.010 9 0 "[ . 1 .]" 1
3 1 1 ILE HB 1 2 LEU H 3.900 3.300 4.500 4.235 3.856 4.508 0.008 1 0 "[ . 1 .]" 1
4 1 1 ILE MG 1 2 LEU H 4.900 3.500 6.300 3.406 3.040 3.931 0.460 14 0 "[ . 1 .]" 1
5 1 1 ILE MG 1 2 LEU HA 5.200 3.600 6.900 3.785 3.426 4.277 0.174 5 0 "[ . 1 .]" 1
6 1 1 ILE MG 1 3 ALA H 5.000 3.500 6.500 4.374 2.926 5.279 0.574 9 1 "[ . +1 .]" 1
7 1 2 LEU H 1 2 LEU HA 3.200 2.800 3.600 2.954 2.786 3.003 0.014 5 0 "[ . 1 .]" 1
8 1 2 LEU H 1 2 LEU QB 3.400 2.500 4.300 2.218 1.937 2.751 0.563 2 5 "[*+ * * 1 - .]" 1
9 1 2 LEU H 1 2 LEU MD2 6.500 3.600 9.400 4.229 2.655 4.731 0.945 2 1 "[ + . 1 .]" 1
10 1 2 LEU H 1 2 LEU HG 4.000 3.400 4.600 4.145 3.400 4.563 0.000 1 0 "[ . 1 .]" 1
11 1 2 LEU H 1 3 ALA H 4.700 3.700 5.600 4.162 3.687 4.694 0.013 9 0 "[ . 1 .]" 1
12 1 2 LEU HA 1 2 LEU QB 3.600 2.600 4.600 2.528 2.482 2.550 0.118 15 0 "[ . 1 .]" 1
13 1 2 LEU HA 1 2 LEU MD1 4.000 2.500 5.500 2.874 1.944 3.705 0.556 2 1 "[ + . 1 .]" 1
14 1 2 LEU HA 1 2 LEU MD2 4.000 2.500 5.500 3.204 1.845 3.704 0.655 1 1 "[+ . 1 .]" 1
15 1 2 LEU HA 1 3 ALA H 2.500 2.300 2.700 2.368 2.270 2.520 0.030 6 0 "[ . 1 .]" 1
16 1 2 LEU HA 1 3 ALA MB 4.800 3.400 6.200 3.971 3.646 4.242 . 0 0 "[ . 1 .]" 1
17 1 2 LEU QB 1 3 ALA H 4.100 3.100 5.100 3.618 2.537 3.980 0.563 14 1 "[ . 1 +.]" 1
18 1 2 LEU MD2 1 3 ALA H 5.800 3.300 8.300 4.142 3.010 5.560 0.290 4 0 "[ . 1 .]" 1
19 1 3 ALA H 1 3 ALA HA 2.900 2.500 3.300 2.775 2.381 2.982 0.119 6 0 "[ . 1 .]" 1
20 1 3 ALA H 1 3 ALA MB 3.200 2.200 4.200 2.767 2.016 2.913 0.184 7 0 "[ . 1 .]" 1
21 1 3 ALA H 1 4 TRP H 3.500 3.000 4.000 3.928 2.984 4.129 0.129 6 0 "[ . 1 .]" 1
22 1 3 ALA HA 1 4 TRP H 2.600 2.300 2.900 2.328 2.217 2.919 0.083 6 0 "[ . 1 .]" 1
23 1 3 ALA HA 1 4 TRP HD1 5.300 3.800 6.800 5.957 5.579 6.698 . 0 0 "[ . 1 .]" 1
24 1 3 ALA HA 1 5 LYS H 4.500 3.600 5.300 4.168 3.652 4.319 . 0 0 "[ . 1 .]" 1
25 1 3 ALA HA 1 6 TRP H 5.200 3.800 6.500 4.038 3.778 4.120 0.022 7 0 "[ . 1 .]" 1
26 1 3 ALA HA 1 6 TRP HD1 3.600 3.100 4.100 4.060 3.690 4.134 0.034 6 0 "[ . 1 .]" 1
27 1 3 ALA MB 1 4 TRP H 3.700 2.600 4.700 3.167 2.983 3.643 . 0 0 "[ . 1 .]" 1
28 1 3 ALA MB 1 4 TRP HA 4.500 3.300 5.700 4.128 3.873 4.699 . 0 0 "[ . 1 .]" 1
29 1 3 ALA MB 1 4 TRP HD1 5.400 3.600 7.200 4.889 4.315 5.983 . 0 0 "[ . 1 .]" 1
30 1 3 ALA MB 1 5 LYS H 4.800 3.400 6.100 4.777 3.946 5.172 . 0 0 "[ . 1 .]" 1
31 1 3 ALA MB 1 6 TRP H 5.000 3.500 6.500 4.555 3.776 4.948 . 0 0 "[ . 1 .]" 1
32 1 3 ALA MB 1 6 TRP HD1 4.400 3.200 5.600 4.388 3.259 4.690 . 0 0 "[ . 1 .]" 1
33 1 4 TRP H 1 4 TRP HA 2.800 2.400 3.200 2.710 2.370 2.883 0.030 14 0 "[ . 1 .]" 1
34 1 4 TRP H 1 4 TRP QB 3.000 . 4.000 2.834 1.930 3.023 0.070 7 0 "[ . 1 .]" 1
35 1 4 TRP H 1 5 LYS H 3.000 2.700 3.400 2.856 2.595 3.491 0.105 6 0 "[ . 1 .]" 1
36 1 4 TRP HA 1 4 TRP HD1 3.500 3.000 3.900 3.899 3.847 3.922 0.022 11 0 "[ . 1 .]" 1
37 1 4 TRP HA 1 4 TRP HE3 2.700 2.400 3.000 2.977 2.934 3.029 0.029 7 0 "[ . 1 .]" 1
38 1 4 TRP HA 1 5 LYS H 3.000 2.600 3.500 3.569 3.553 3.575 0.075 15 0 "[ . 1 .]" 1
39 1 4 TRP HA 1 6 TRP H 3.900 3.300 4.500 3.726 3.566 3.784 . 0 0 "[ . 1 .]" 1
40 1 4 TRP HA 1 7 ALA H 3.800 3.200 4.400 3.870 3.824 3.912 . 0 0 "[ . 1 .]" 1
41 1 4 TRP HA 1 7 ALA MB 3.600 2.500 4.700 3.466 3.350 3.738 . 0 0 "[ . 1 .]" 1
42 1 4 TRP QB 1 4 TRP HD1 3.100 2.300 3.900 2.482 2.475 2.489 . 0 0 "[ . 1 .]" 1
43 1 4 TRP QB 1 4 TRP HE3 3.200 2.200 4.200 2.933 2.877 2.988 . 0 0 "[ . 1 .]" 1
44 1 4 TRP QB 1 5 LYS H 3.200 2.300 4.000 2.294 2.062 2.724 0.238 6 0 "[ . 1 .]" 1
45 1 4 TRP HD1 1 7 ALA MB 5.900 3.800 8.100 6.662 6.633 6.684 . 0 0 "[ . 1 .]" 1
46 1 4 TRP HE3 1 5 LYS HA 3.500 3.000 3.900 3.651 3.037 3.923 0.023 7 0 "[ . 1 .]" 1
47 1 4 TRP HE3 1 5 LYS QE 4.900 3.600 6.200 4.939 4.130 5.506 . 0 0 "[ . 1 .]" 1
48 1 4 TRP HE3 1 7 ALA MB 4.000 2.800 5.200 4.115 3.779 4.209 . 0 0 "[ . 1 .]" 1
49 1 5 LYS H 1 5 LYS HA 2.900 2.500 3.300 2.902 2.889 2.920 . 0 0 "[ . 1 .]" 1
50 1 5 LYS H 1 5 LYS QB 3.200 2.200 4.200 2.207 2.120 2.516 0.080 10 0 "[ . 1 .]" 1
51 1 5 LYS H 1 5 LYS QG 3.600 2.700 4.500 2.985 2.100 3.999 0.600 6 1 "[ .+ 1 .]" 1
52 1 5 LYS HA 1 6 TRP H 3.100 2.700 3.500 3.333 3.272 3.361 . 0 0 "[ . 1 .]" 1
53 1 5 LYS HA 1 7 ALA H 4.000 3.400 4.700 4.672 4.593 4.728 0.028 9 0 "[ . 1 .]" 1
54 1 5 LYS HA 1 8 TRP H 3.500 3.000 4.000 3.738 3.659 3.831 . 0 0 "[ . 1 .]" 1
55 1 5 LYS HA 1 8 TRP HB2 3.200 2.800 3.600 3.537 3.409 3.618 0.018 11 0 "[ . 1 .]" 1
56 1 5 LYS HA 1 8 TRP HB3 3.200 2.800 3.600 3.465 3.163 3.621 0.021 6 0 "[ . 1 .]" 1
57 1 5 LYS QB 1 6 TRP H 3.400 2.500 4.300 3.303 3.209 3.776 . 0 0 "[ . 1 .]" 1
58 1 5 LYS QD 1 5 LYS QE 3.600 2.300 4.900 2.082 2.063 2.108 0.237 7 0 "[ . 1 .]" 1
59 1 5 LYS QG 1 6 TRP H 4.000 3.000 5.000 4.213 2.431 4.428 0.569 6 1 "[ .+ 1 .]" 1
60 1 6 TRP H 1 6 TRP HA 3.100 2.700 3.500 2.954 2.945 2.967 . 0 0 "[ . 1 .]" 1
61 1 6 TRP H 1 6 TRP HB2 2.900 2.300 3.500 2.131 2.101 2.244 0.199 13 0 "[ . 1 .]" 1
62 1 6 TRP H 1 6 TRP HB3 2.900 2.300 3.500 3.095 2.889 3.158 . 0 0 "[ . 1 .]" 1
63 1 6 TRP H 1 7 ALA H 2.900 2.500 3.300 2.465 2.434 2.487 0.066 14 0 "[ . 1 .]" 1
64 1 6 TRP HA 1 6 TRP HD1 3.500 2.900 4.100 4.061 3.820 4.131 0.031 4 0 "[ . 1 .]" 1
65 1 6 TRP HA 1 6 TRP HE3 2.900 2.500 3.300 2.695 2.539 3.225 . 0 0 "[ . 1 .]" 1
66 1 6 TRP HA 1 7 ALA H 3.900 3.300 4.500 3.583 3.576 3.592 . 0 0 "[ . 1 .]" 1
67 1 6 TRP HA 1 9 TRP H 3.900 3.400 4.400 4.344 4.228 4.414 0.014 6 0 "[ . 1 .]" 1
68 1 6 TRP HB2 1 6 TRP HD1 3.100 2.600 3.600 2.541 2.540 2.543 0.060 1 0 "[ . 1 .]" 1
69 1 6 TRP HB2 1 6 TRP HE3 3.600 2.400 4.800 4.238 4.234 4.249 . 0 0 "[ . 1 .]" 1
70 1 6 TRP HB3 1 6 TRP HD1 3.100 2.600 3.600 3.539 3.496 3.617 0.017 9 0 "[ . 1 .]" 1
71 1 6 TRP HE3 1 7 ALA HA 3.700 3.200 4.200 4.068 3.193 4.218 0.018 2 0 "[ . 1 .]" 1
72 1 7 ALA H 1 7 ALA HA 2.900 2.500 3.300 2.805 2.790 2.818 . 0 0 "[ . 1 .]" 1
73 1 7 ALA H 1 7 ALA MB 3.200 2.100 4.200 1.992 1.906 2.148 0.194 8 0 "[ . 1 .]" 1
74 1 7 ALA HA 1 8 TRP H 3.000 2.600 3.500 3.504 3.487 3.527 0.027 15 0 "[ . 1 .]" 1
75 1 7 ALA HA 1 10 ALA H 3.600 3.100 4.100 3.647 3.442 3.892 . 0 0 "[ . 1 .]" 1
76 1 7 ALA HA 1 10 ALA MB 3.500 2.400 4.600 2.231 2.078 2.412 0.322 14 0 "[ . 1 .]" 1
77 1 7 ALA MB 1 8 TRP H 3.400 2.300 4.500 2.818 2.672 2.898 . 0 0 "[ . 1 .]" 1
78 1 8 TRP H 1 8 TRP HA 2.900 2.500 3.300 2.821 2.763 2.881 . 0 0 "[ . 1 .]" 1
79 1 8 TRP HA 1 8 TRP HD1 4.000 3.200 4.800 4.712 4.703 4.727 . 0 0 "[ . 1 .]" 1
80 1 8 TRP HA 1 8 TRP HE3 2.700 2.300 3.100 2.392 2.300 2.499 0.000 11 0 "[ . 1 .]" 1
81 1 8 TRP HA 1 9 TRP H 3.800 2.600 5.000 3.509 3.498 3.523 . 0 0 "[ . 1 .]" 1
82 1 8 TRP HA 1 10 ALA H 4.200 3.400 5.000 4.044 4.023 4.060 . 0 0 "[ . 1 .]" 1
83 1 8 TRP HA 1 11 TRP H 3.500 3.000 4.000 3.753 3.575 4.007 0.007 7 0 "[ . 1 .]" 1
84 1 8 TRP HA 1 12 ARG H 4.300 3.600 5.100 4.600 4.203 4.856 . 0 0 "[ . 1 .]" 1
85 1 8 TRP HB2 1 8 TRP HD1 3.100 2.600 3.600 3.628 3.615 3.643 0.043 6 0 "[ . 1 .]" 1
86 1 8 TRP HB2 1 8 TRP HE3 3.400 2.500 4.300 2.963 2.933 2.990 . 0 0 "[ . 1 .]" 1
87 1 8 TRP HB3 1 8 TRP HD1 3.100 2.600 3.600 2.551 2.544 2.558 0.056 4 0 "[ . 1 .]" 1
88 1 8 TRP HB3 1 8 TRP HE3 3.400 2.500 4.300 4.227 4.215 4.241 . 0 0 "[ . 1 .]" 1
89 1 8 TRP HD1 1 9 TRP HA 4.500 3.600 5.400 3.681 3.599 3.791 0.001 6 0 "[ . 1 .]" 1
90 1 8 TRP HD1 1 12 ARG QD 4.800 3.600 6.000 4.264 3.815 4.666 . 0 0 "[ . 1 .]" 1
91 1 8 TRP HD1 1 12 ARG QG 4.500 3.300 5.700 5.043 4.988 5.102 . 0 0 "[ . 1 .]" 1
92 1 8 TRP HE3 1 9 TRP HA 4.300 3.500 5.200 5.393 5.346 5.426 0.226 2 0 "[ . 1 .]" 1
93 1 8 TRP HZ2 1 12 ARG QG 4.200 3.200 5.100 3.982 3.765 4.377 . 0 0 "[ . 1 .]" 1
94 1 9 TRP H 1 9 TRP HA 2.900 2.500 3.300 2.739 2.721 2.763 . 0 0 "[ . 1 .]" 1
95 1 9 TRP H 1 10 ALA H 3.000 2.700 3.400 2.924 2.872 2.957 . 0 0 "[ . 1 .]" 1
96 1 9 TRP HA 1 9 TRP HB2 2.900 2.500 3.300 2.523 2.514 2.534 . 0 0 "[ . 1 .]" 1
97 1 9 TRP HA 1 9 TRP HB3 2.900 2.500 3.300 3.026 3.024 3.027 . 0 0 "[ . 1 .]" 1
98 1 9 TRP HA 1 9 TRP HD1 2.900 2.600 3.200 3.224 3.216 3.234 0.034 7 0 "[ . 1 .]" 1
99 1 9 TRP HA 1 9 TRP HE3 3.600 3.100 4.100 4.211 4.186 4.232 0.132 11 0 "[ . 1 .]" 1
100 1 9 TRP HA 1 10 ALA H 3.300 2.900 3.800 3.501 3.488 3.509 . 0 0 "[ . 1 .]" 1
101 1 9 TRP HA 1 11 TRP H 4.800 3.700 5.900 4.501 4.025 5.189 . 0 0 "[ . 1 .]" 1
102 1 9 TRP HA 1 12 ARG H 3.500 3.100 4.000 3.561 3.317 3.919 . 0 0 "[ . 1 .]" 1
103 1 9 TRP HA 1 12 ARG QB 3.800 3.000 4.600 2.903 2.890 2.915 0.110 15 0 "[ . 1 .]" 1
104 1 9 TRP HA 1 12 ARG QG 4.400 3.300 5.600 2.525 2.420 2.698 0.880 12 15 [***********+**-] 1
105 1 9 TRP HB2 1 9 TRP HD1 3.300 2.600 4.000 2.617 2.609 2.623 . 0 0 "[ . 1 .]" 1
106 1 9 TRP HB3 1 9 TRP HD1 3.500 3.000 4.000 3.781 3.775 3.786 . 0 0 "[ . 1 .]" 1
107 1 9 TRP HB3 1 10 ALA H 3.900 2.700 5.100 2.943 2.913 2.999 . 0 0 "[ . 1 .]" 1
108 1 9 TRP HE3 1 10 ALA HA 3.200 2.800 3.600 2.715 2.695 2.740 0.105 5 0 "[ . 1 .]" 1
109 1 9 TRP HE3 1 10 ALA MB 3.600 2.500 4.700 3.599 3.503 3.654 . 0 0 "[ . 1 .]" 1
110 1 9 TRP HZ3 1 10 ALA HA 4.200 3.400 5.000 3.711 3.655 3.781 . 0 0 "[ . 1 .]" 1
111 1 9 TRP HZ3 1 10 ALA MB 4.500 3.300 5.700 4.686 4.640 4.734 . 0 0 "[ . 1 .]" 1
112 1 10 ALA H 1 10 ALA HA 3.000 2.600 3.300 2.899 2.880 2.925 . 0 0 "[ . 1 .]" 1
113 1 10 ALA H 1 10 ALA MB 3.400 2.300 4.500 2.007 1.916 2.167 0.384 8 0 "[ . 1 .]" 1
114 1 10 ALA HA 1 11 TRP H 3.500 3.000 3.900 3.555 3.522 3.592 . 0 0 "[ . 1 .]" 1
115 1 10 ALA HA 1 13 ARG H 3.900 3.300 4.500 3.809 3.695 3.958 . 0 0 "[ . 1 .]" 1
116 1 10 ALA HA 1 13 ARG HB2 3.600 3.000 4.200 3.821 3.336 4.027 . 0 0 "[ . 1 .]" 1
117 1 10 ALA HA 1 13 ARG HB3 3.600 3.000 4.200 3.949 3.486 4.212 0.012 3 0 "[ . 1 .]" 1
118 1 10 ALA HA 1 13 ARG QD 4.500 3.400 5.700 4.561 3.983 4.805 . 0 0 "[ . 1 .]" 1
119 1 10 ALA MB 1 11 TRP H 3.700 2.600 4.800 2.475 1.984 2.764 0.616 10 4 "[ - . * + *]" 1
120 1 11 TRP H 1 11 TRP HA 3.000 2.600 3.300 2.849 2.770 2.899 . 0 0 "[ . 1 .]" 1
121 1 11 TRP H 1 11 TRP QB 2.800 . 3.600 1.992 1.962 2.012 0.038 3 0 "[ . 1 .]" 1
122 1 11 TRP H 1 12 ARG H 3.000 2.600 3.300 2.706 2.584 2.899 0.016 8 0 "[ . 1 .]" 1
123 1 11 TRP HA 1 11 TRP HD1 3.800 2.800 4.800 4.754 4.721 4.826 0.026 3 0 "[ . 1 .]" 1
124 1 11 TRP HA 1 11 TRP HE3 3.000 2.500 3.500 3.448 3.278 3.513 0.013 5 0 "[ . 1 .]" 1
125 1 11 TRP HA 1 12 ARG H 3.300 2.900 3.700 3.546 3.536 3.554 . 0 0 "[ . 1 .]" 1
126 1 11 TRP HA 1 13 ARG H 5.200 3.800 6.500 3.993 3.796 4.583 0.004 6 0 "[ . 1 .]" 1
127 1 11 TRP QB 1 11 TRP HD1 3.500 2.600 4.300 2.532 2.497 2.548 0.103 4 0 "[ . 1 .]" 1
128 1 11 TRP QB 1 11 TRP HE3 3.100 2.200 4.000 2.756 2.710 2.866 . 0 0 "[ . 1 .]" 1
129 1 11 TRP QB 1 12 ARG H 3.200 2.200 4.200 3.100 3.075 3.137 . 0 0 "[ . 1 .]" 1
130 1 11 TRP HD1 1 12 ARG HA 3.900 3.300 4.500 4.600 4.556 4.659 0.159 10 0 "[ . 1 .]" 1
131 1 11 TRP HD1 1 12 ARG QD 4.100 3.100 5.100 4.164 3.795 4.512 . 0 0 "[ . 1 .]" 1
132 1 11 TRP HD1 1 12 ARG QG 3.800 2.900 4.700 2.641 2.395 2.955 0.505 6 1 "[ .+ 1 .]" 1
133 1 11 TRP HE3 1 12 ARG HA 4.100 3.500 4.700 3.948 3.766 4.095 . 0 0 "[ . 1 .]" 1
134 1 11 TRP HE3 1 12 ARG QG 4.300 3.200 5.400 4.952 4.906 4.993 . 0 0 "[ . 1 .]" 1
135 1 12 ARG H 1 12 ARG HA 3.000 2.600 3.300 2.751 2.706 2.792 . 0 0 "[ . 1 .]" 1
136 1 12 ARG H 1 12 ARG QB 3.000 2.300 3.600 2.449 2.422 2.474 . 0 0 "[ . 1 .]" 1
137 1 12 ARG H 1 12 ARG QG 3.400 2.500 4.300 1.971 1.848 2.146 0.652 2 11 "[-+**** * ** * *]" 1
138 1 12 ARG H 1 13 ARG H 3.100 2.700 3.500 2.932 2.843 3.050 . 0 0 "[ . 1 .]" 1
139 1 12 ARG HA 1 12 ARG QB 2.800 2.400 3.200 2.399 2.382 2.414 0.018 5 0 "[ . 1 .]" 1
140 1 12 ARG HA 1 12 ARG QD 4.000 3.100 5.000 3.979 3.696 4.182 . 0 0 "[ . 1 .]" 1
141 1 12 ARG HA 1 12 ARG HE 5.000 4.000 6.000 4.831 4.379 5.249 . 0 0 "[ . 1 .]" 1
142 1 12 ARG HA 1 12 ARG QG 3.400 2.500 4.300 2.304 2.200 2.387 0.300 7 0 "[ . 1 .]" 1
143 1 12 ARG HA 1 13 ARG H 3.200 2.800 3.600 3.542 3.510 3.590 . 0 0 "[ . 1 .]" 1
144 1 12 ARG QB 1 12 ARG QD 4.900 3.100 6.700 2.343 2.181 2.495 0.919 15 15 [******-*******+] 1
145 1 12 ARG QB 1 12 ARG HE 4.600 3.200 5.900 2.901 2.429 3.493 0.771 1 8 "[+ . ***1***-.]" 1
146 1 12 ARG QD 1 12 ARG HE 4.000 2.600 5.500 2.365 2.324 2.402 0.276 8 0 "[ . 1 .]" 1
147 1 12 ARG QD 1 12 ARG QH 4.800 2.800 6.900 2.185 1.870 2.588 0.930 4 11 "[** +******- *.]" 1
148 1 12 ARG HE 1 12 ARG QG 3.800 2.900 4.700 2.576 2.320 2.842 0.580 6 6 "[ -* *+ * *]" 1
149 1 12 ARG QG 1 13 ARG H 4.900 3.600 6.200 4.058 3.953 4.109 . 0 0 "[ . 1 .]" 1
150 1 13 ARG H 1 13 ARG HA 3.000 2.600 3.300 2.880 2.767 2.967 . 0 0 "[ . 1 .]" 1
151 1 13 ARG H 1 13 ARG HB2 2.700 2.200 3.200 2.396 2.217 2.629 . 0 0 "[ . 1 .]" 1
152 1 13 ARG H 1 13 ARG HB3 2.700 2.200 3.200 2.527 2.245 2.832 . 0 0 "[ . 1 .]" 1
153 1 13 ARG H 1 13 ARG QG 3.600 2.700 4.500 3.927 3.865 3.995 . 0 0 "[ . 1 .]" 1
154 1 13 ARG HA 1 13 ARG QD 3.600 2.700 4.500 3.781 3.594 3.948 . 0 0 "[ . 1 .]" 1
155 1 13 ARG HA 1 13 ARG QG 3.200 2.300 4.000 2.271 2.019 2.569 0.281 8 0 "[ . 1 .]" 1
156 1 13 ARG HB3 1 13 ARG QD 5.200 3.300 7.000 2.926 2.797 3.020 0.503 15 1 "[ . 1 +]" 1
157 1 13 ARG QD 1 13 ARG HE 3.500 2.600 4.300 2.305 2.268 2.328 0.332 13 0 "[ . 1 .]" 1
158 1 13 ARG QD 1 13 ARG QH 5.300 3.100 7.500 2.283 2.014 2.603 1.086 15 14 "[-***** *******+]" 1
159 1 13 ARG HE 1 13 ARG QG 4.500 3.400 5.500 2.909 2.857 2.951 0.543 11 6 "[ **-. * 1+ * .]" 1
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