NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
651798 |
7jvf   |
30713 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_7jvf
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 127
_Distance_constraint_stats_list.Viol_count 387
_Distance_constraint_stats_list.Viol_total 901.315
_Distance_constraint_stats_list.Viol_max 0.898
_Distance_constraint_stats_list.Viol_rms 0.0558
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0177
_Distance_constraint_stats_list.Viol_average_violations_only 0.1164
_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 5 ILE 11.490 0.408 8 0 "[ . 1 . 2]"
1 6 PRO 15.685 0.898 20 2 "[ . 1 .- +]"
1 7 DAL 2.126 0.197 11 0 "[ . 1 . 2]"
1 8 LEU 6.872 0.288 18 0 "[ . 1 . 2]"
1 9 MET 6.274 0.290 20 0 "[ . 1 . 2]"
1 11 GLY 1.658 0.129 5 0 "[ . 1 . 2]"
1 12 CYS 5.575 0.345 18 0 "[ . 1 . 2]"
1 13 GLY 4.965 0.318 20 0 "[ . 1 . 2]"
1 14 TRP 9.858 0.313 18 0 "[ . 1 . 2]"
1 15 LEU 18.481 0.898 20 2 "[ . 1 .- +]"
1 17 GLY 3.666 0.188 15 0 "[ . 1 . 2]"
1 18 LEU 0.115 0.042 18 0 "[ . 1 . 2]"
1 19 CYS 0.731 0.115 20 0 "[ . 1 . 2]"
1 20 VAL 0.947 0.126 13 0 "[ . 1 . 2]"
1 21 ARG 1.054 0.163 17 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 5 ILE H 1 9 MET HB2 5.500 . 6.500 5.419 4.408 6.105 . 0 0 "[ . 1 . 2]" 1
2 1 5 ILE H 1 9 MET HB3 5.500 . 6.500 5.882 4.953 6.638 0.138 19 0 "[ . 1 . 2]" 1
3 1 5 ILE H 1 9 MET HG2 5.500 . 6.500 3.663 2.788 4.414 . 0 0 "[ . 1 . 2]" 1
4 1 5 ILE H 1 9 MET HG3 5.500 . 6.500 3.519 2.173 4.897 . 0 0 "[ . 1 . 2]" 1
5 1 5 ILE HA 1 6 PRO HG3 4.500 . 5.500 5.674 5.511 5.908 0.408 8 0 "[ . 1 . 2]" 1
6 1 5 ILE HA 1 8 LEU QB 5.500 . 6.500 4.035 2.759 5.008 . 0 0 "[ . 1 . 2]" 1
7 1 5 ILE HA 1 8 LEU HG 5.500 . 6.500 5.008 4.423 5.739 . 0 0 "[ . 1 . 2]" 1
8 1 5 ILE HB 1 6 PRO HD2 4.500 . 5.500 3.462 3.310 3.750 . 0 0 "[ . 1 . 2]" 1
9 1 5 ILE HB 1 6 PRO HD3 3.500 . 4.500 2.034 1.854 2.484 . 0 0 "[ . 1 . 2]" 1
10 1 5 ILE HB 1 8 LEU H 4.500 . 5.500 5.487 5.224 5.674 0.174 13 0 "[ . 1 . 2]" 1
11 1 5 ILE HB 1 8 LEU MD1 5.500 . 6.500 5.717 4.314 6.788 0.288 18 0 "[ . 1 . 2]" 1
12 1 5 ILE MD 1 6 PRO HD3 3.500 . 4.500 4.442 3.489 4.689 0.189 9 0 "[ . 1 . 2]" 1
13 1 5 ILE MD 1 9 MET HB3 4.500 . 5.500 4.600 4.109 5.656 0.156 17 0 "[ . 1 . 2]" 1
14 1 5 ILE MD 1 9 MET HG2 4.500 . 5.500 3.546 3.157 4.515 . 0 0 "[ . 1 . 2]" 1
15 1 5 ILE MD 1 9 MET HG3 3.500 . 4.500 3.388 2.289 4.252 . 0 0 "[ . 1 . 2]" 1
16 1 5 ILE HG12 1 6 PRO HD2 4.500 . 5.500 4.993 4.328 5.807 0.307 17 0 "[ . 1 . 2]" 1
17 1 5 ILE HG12 1 6 PRO HD3 4.500 . 5.500 4.190 3.309 4.679 . 0 0 "[ . 1 . 2]" 1
18 1 5 ILE HG13 1 6 PRO HD2 4.500 . 5.500 5.527 5.261 5.656 0.156 12 0 "[ . 1 . 2]" 1
19 1 5 ILE HG13 1 6 PRO HD3 4.500 . 5.500 4.298 3.899 4.679 . 0 0 "[ . 1 . 2]" 1
20 1 5 ILE MG 1 6 PRO HB3 4.500 . 5.500 4.400 4.099 5.119 . 0 0 "[ . 1 . 2]" 1
21 1 5 ILE MG 1 6 PRO HD2 3.500 . 4.500 3.967 3.501 4.529 0.029 9 0 "[ . 1 . 2]" 1
22 1 5 ILE MG 1 6 PRO HD3 3.500 . 4.500 2.845 2.254 3.812 . 0 0 "[ . 1 . 2]" 1
23 1 5 ILE MG 1 8 LEU QB 5.500 . 6.500 5.509 4.694 6.049 . 0 0 "[ . 1 . 2]" 1
24 1 5 ILE MG 1 8 LEU HG 5.500 . 6.500 5.826 4.926 6.430 . 0 0 "[ . 1 . 2]" 1
25 1 5 ILE MG 1 9 MET HB3 4.500 . 5.500 5.614 4.967 5.790 0.290 20 0 "[ . 1 . 2]" 1
26 1 5 ILE MG 1 9 MET HG2 4.500 . 5.500 4.468 3.417 4.971 . 0 0 "[ . 1 . 2]" 1
27 1 5 ILE MG 1 9 MET HG3 4.500 . 5.500 3.769 2.635 4.682 . 0 0 "[ . 1 . 2]" 1
28 1 6 PRO HA 1 8 LEU H 4.500 . 5.500 4.833 3.862 5.078 . 0 0 "[ . 1 . 2]" 1
29 1 6 PRO HA 1 9 MET QG 4.500 . 5.500 5.289 4.235 5.612 0.112 12 0 "[ . 1 . 2]" 1
30 1 6 PRO HB2 1 12 CYS HB2 5.500 . 6.500 5.186 4.567 5.985 . 0 0 "[ . 1 . 2]" 1
31 1 6 PRO HB2 1 12 CYS HB3 5.500 . 6.500 5.483 4.686 6.220 . 0 0 "[ . 1 . 2]" 1
32 1 6 PRO HB2 1 14 TRP HD1 5.000 . 6.000 6.101 5.676 6.313 0.313 18 0 "[ . 1 . 2]" 1
33 1 6 PRO HB3 1 8 LEU H 5.500 . 6.500 5.525 5.145 5.986 . 0 0 "[ . 1 . 2]" 1
34 1 6 PRO HB3 1 8 LEU MD2 4.500 . 5.500 5.322 4.264 5.568 0.068 19 0 "[ . 1 . 2]" 1
35 1 6 PRO HB3 1 12 CYS HB2 5.500 . 6.500 5.382 4.606 5.925 . 0 0 "[ . 1 . 2]" 1
36 1 6 PRO HB3 1 12 CYS HB3 5.500 . 6.500 5.458 4.632 6.488 . 0 0 "[ . 1 . 2]" 1
37 1 6 PRO HB3 1 14 TRP HD1 6.000 . 7.000 6.933 6.712 7.196 0.196 9 0 "[ . 1 . 2]" 1
38 1 6 PRO HD2 1 15 LEU MD2 5.500 . 6.500 5.598 5.208 6.125 . 0 0 "[ . 1 . 2]" 1
39 1 6 PRO HD3 1 15 LEU MD2 5.500 . 6.500 6.789 6.602 7.398 0.898 20 2 "[ . 1 .- +]" 1
40 1 7 DAL HA 1 12 CYS HB2 4.500 . 5.500 3.376 2.091 5.003 . 0 0 "[ . 1 . 2]" 1
41 1 7 DAL HA 1 12 CYS HB3 4.500 . 5.500 4.150 3.725 4.472 . 0 0 "[ . 1 . 2]" 1
42 1 7 DAL HB1 1 8 LEU MD2 4.500 . 5.500 4.993 4.415 5.310 . 0 0 "[ . 1 . 2]" 1
43 1 7 DAL HB1 1 9 MET H 4.500 . 5.500 3.304 2.426 3.891 . 0 0 "[ . 1 . 2]" 1
44 1 7 DAL HB1 1 11 GLY H 5.000 . 5.500 2.425 1.671 5.162 0.129 5 0 "[ . 1 . 2]" 1
45 1 7 DAL HB1 1 11 GLY HA3 4.500 . 5.500 4.665 4.020 5.566 0.066 15 0 "[ . 1 . 2]" 1
46 1 7 DAL HB1 1 12 CYS H 4.500 . 5.500 3.582 3.145 3.972 . 0 0 "[ . 1 . 2]" 1
47 1 7 DAL HB1 1 12 CYS HA 4.500 . 5.500 4.696 4.281 5.033 . 0 0 "[ . 1 . 2]" 1
48 1 7 DAL HB1 1 13 GLY H 4.500 . 5.500 5.228 4.473 5.697 0.197 11 0 "[ . 1 . 2]" 1
49 1 7 DAL HB1 1 14 TRP HD1 5.000 . 6.000 5.499 4.994 6.177 0.177 9 0 "[ . 1 . 2]" 1
50 1 7 DAL HB1 1 14 TRP HE3 6.000 . 7.000 5.467 5.090 5.973 . 0 0 "[ . 1 . 2]" 1
51 1 7 DAL HB1 1 15 LEU MD2 5.500 2.800 6.500 6.194 5.819 6.532 0.032 4 0 "[ . 1 . 2]" 1
52 1 8 LEU H 1 8 LEU MD2 5.500 . 6.500 2.335 1.701 3.171 0.099 2 0 "[ . 1 . 2]" 1
53 1 8 LEU H 1 9 MET H 3.500 . 4.500 2.416 1.952 2.701 . 0 0 "[ . 1 . 2]" 1
54 1 8 LEU H 1 9 MET HB2 4.500 . 5.500 4.894 4.215 5.558 0.058 15 0 "[ . 1 . 2]" 1
55 1 8 LEU H 1 9 MET HB3 5.500 . 6.500 5.828 4.962 6.236 . 0 0 "[ . 1 . 2]" 1
56 1 8 LEU H 1 9 MET HG2 4.500 . 5.500 4.288 2.886 5.029 . 0 0 "[ . 1 . 2]" 1
57 1 8 LEU HA 1 14 TRP HZ2 4.500 . 5.500 5.283 5.000 5.706 0.206 15 0 "[ . 1 . 2]" 1
58 1 8 LEU HA 1 14 TRP HZ3 4.500 . 5.500 2.776 1.862 3.625 . 0 0 "[ . 1 . 2]" 1
59 1 8 LEU HA 1 21 ARG HB3 4.500 . 5.500 5.438 4.255 5.627 0.127 16 0 "[ . 1 . 2]" 1
60 1 8 LEU QB 1 9 MET HA 4.500 . 5.500 3.941 3.806 4.170 . 0 0 "[ . 1 . 2]" 1
61 1 8 LEU QB 1 9 MET HB3 4.500 . 5.500 5.311 4.599 5.578 0.078 6 0 "[ . 1 . 2]" 1
62 1 8 LEU QB 1 9 MET HG2 4.500 . 4.500 3.608 3.109 4.093 . 0 0 "[ . 1 . 2]" 1
63 1 8 LEU QB 1 9 MET HG3 4.500 . 5.500 3.976 3.405 5.129 . 0 0 "[ . 1 . 2]" 1
64 1 8 LEU QB 1 14 TRP HE3 4.500 . 5.500 4.782 3.791 5.390 . 0 0 "[ . 1 . 2]" 1
65 1 8 LEU QB 1 14 TRP HH2 4.500 . 5.500 5.506 5.335 5.670 0.170 19 0 "[ . 1 . 2]" 1
66 1 8 LEU QD 1 9 MET QG 4.500 . 5.500 4.377 3.898 4.586 . 0 0 "[ . 1 . 2]" 1
67 1 8 LEU HG 1 9 MET HG2 4.500 . 5.500 5.436 4.672 5.722 0.222 19 0 "[ . 1 . 2]" 1
68 1 9 MET H 1 9 MET QG 4.500 . 5.500 1.870 1.675 2.051 0.125 9 0 "[ . 1 . 2]" 1
69 1 9 MET HB2 1 11 GLY H 5.500 . 6.500 3.625 2.892 6.373 . 0 0 "[ . 1 . 2]" 1
70 1 9 MET QG 1 11 GLY H 4.500 . 5.500 4.751 3.408 5.518 0.018 15 0 "[ . 1 . 2]" 1
71 1 11 GLY H 1 12 CYS H 3.500 . 4.500 2.752 2.288 3.195 . 0 0 "[ . 1 . 2]" 1
72 1 11 GLY H 1 19 CYS HB2 5.500 . 6.500 3.384 2.138 3.973 . 0 0 "[ . 1 . 2]" 1
73 1 11 GLY H 1 19 CYS HB3 5.500 . 6.500 4.756 1.812 5.485 . 0 0 "[ . 1 . 2]" 1
74 1 11 GLY HA2 1 12 CYS H 3.500 . 4.500 2.541 2.361 2.864 . 0 0 "[ . 1 . 2]" 1
75 1 11 GLY HA2 1 19 CYS HB2 5.500 . 6.500 3.015 2.231 3.336 . 0 0 "[ . 1 . 2]" 1
76 1 11 GLY HA2 1 19 CYS HB3 5.500 . 6.500 4.103 3.069 4.614 . 0 0 "[ . 1 . 2]" 1
77 1 11 GLY HA3 1 19 CYS HB2 5.500 . 6.500 4.333 3.403 4.880 . 0 0 "[ . 1 . 2]" 1
78 1 11 GLY HA3 1 19 CYS HB3 5.500 . 5.700 5.392 4.558 5.815 0.115 20 0 "[ . 1 . 2]" 1
79 1 12 CYS H 1 12 CYS HB2 3.500 . 4.500 3.491 3.092 3.990 . 0 0 "[ . 1 . 2]" 1
80 1 12 CYS H 1 13 GLY H 3.500 . 4.500 4.208 4.104 4.403 . 0 0 "[ . 1 . 2]" 1
81 1 12 CYS HB2 1 13 GLY H 4.500 . 5.500 1.953 1.716 2.401 0.084 17 0 "[ . 1 . 2]" 1
82 1 12 CYS HB2 1 14 TRP H 4.500 . 5.500 2.275 1.836 3.625 . 0 0 "[ . 1 . 2]" 1
83 1 12 CYS HB2 1 14 TRP HD1 4.500 . 5.500 3.928 2.994 5.009 . 0 0 "[ . 1 . 2]" 1
84 1 12 CYS HB2 1 15 LEU MD2 5.500 . 6.500 5.802 5.373 6.553 0.053 19 0 "[ . 1 . 2]" 1
85 1 12 CYS HB2 1 17 GLY H 5.500 . 6.500 5.493 4.875 6.547 0.047 19 0 "[ . 1 . 2]" 1
86 1 12 CYS HB2 1 17 GLY HA2 5.500 . 6.500 5.524 4.025 6.320 . 0 0 "[ . 1 . 2]" 1
87 1 12 CYS HB3 1 13 GLY H 4.500 . 5.500 2.598 1.947 3.803 . 0 0 "[ . 1 . 2]" 1
88 1 12 CYS HB3 1 14 TRP H 4.500 . 5.500 3.438 2.897 4.255 . 0 0 "[ . 1 . 2]" 1
89 1 12 CYS HB3 1 14 TRP HD1 4.500 . 5.500 5.129 4.601 5.550 0.050 13 0 "[ . 1 . 2]" 1
90 1 12 CYS HB3 1 15 LEU MD2 5.500 . 6.500 6.657 6.513 6.845 0.345 18 0 "[ . 1 . 2]" 1
91 1 12 CYS HB3 1 17 GLY H 5.500 . 6.500 6.597 6.496 6.688 0.188 15 0 "[ . 1 . 2]" 1
92 1 13 GLY H 1 14 TRP HD1 4.500 . 5.500 3.765 3.390 4.320 . 0 0 "[ . 1 . 2]" 1
93 1 13 GLY HA3 1 15 LEU MD2 5.500 . 6.500 6.690 6.552 6.818 0.318 20 0 "[ . 1 . 2]" 1
94 1 13 GLY HA3 1 17 GLY H 5.500 . 6.500 4.952 4.001 5.783 . 0 0 "[ . 1 . 2]" 1
95 1 14 TRP HB2 1 15 LEU MD1 5.500 . 6.500 4.225 4.029 4.538 . 0 0 "[ . 1 . 2]" 1
96 1 14 TRP HB2 1 15 LEU MD2 5.500 . 6.500 1.699 1.661 1.767 0.139 19 0 "[ . 1 . 2]" 1
97 1 14 TRP HB2 1 17 GLY H 5.500 . 6.500 5.532 5.104 5.791 . 0 0 "[ . 1 . 2]" 1
98 1 14 TRP HB3 1 15 LEU MD1 5.500 . 6.500 5.492 5.261 5.760 . 0 0 "[ . 1 . 2]" 1
99 1 14 TRP HB3 1 15 LEU MD2 5.500 . 6.500 3.078 3.006 3.160 . 0 0 "[ . 1 . 2]" 1
100 1 14 TRP HB3 1 17 GLY H 5.500 . 6.500 5.378 4.883 5.652 . 0 0 "[ . 1 . 2]" 1
101 1 14 TRP HD1 1 15 LEU MD1 4.500 . 5.500 5.628 5.480 5.764 0.264 12 0 "[ . 1 . 2]" 1
102 1 14 TRP HD1 1 15 LEU MD2 4.500 . 5.500 4.004 3.459 4.315 . 0 0 "[ . 1 . 2]" 1
103 1 14 TRP HD1 1 18 LEU HA 5.500 . 6.500 6.175 5.347 6.542 0.042 18 0 "[ . 1 . 2]" 1
104 1 14 TRP HE3 1 15 LEU MD2 4.500 . 5.500 2.017 1.721 2.582 0.079 10 0 "[ . 1 . 2]" 1
105 1 14 TRP HE3 1 15 LEU HG 4.500 . 5.500 3.679 3.008 4.865 . 0 0 "[ . 1 . 2]" 1
106 1 14 TRP HH2 1 15 LEU MD1 4.500 . 5.500 4.307 3.537 5.307 . 0 0 "[ . 1 . 2]" 1
107 1 14 TRP HH2 1 15 LEU MD2 4.500 . 5.500 4.916 4.355 5.387 . 0 0 "[ . 1 . 2]" 1
108 1 14 TRP HZ2 1 15 LEU MD2 4.500 . 5.500 5.082 4.630 5.539 0.039 3 0 "[ . 1 . 2]" 1
109 1 14 TRP HZ3 1 15 LEU MD1 6.000 . 7.000 3.692 2.885 4.730 . 0 0 "[ . 1 . 2]" 1
110 1 14 TRP HZ3 1 15 LEU MD2 4.500 . 5.500 3.633 3.022 4.060 . 0 0 "[ . 1 . 2]" 1
111 1 15 LEU MD2 1 17 GLY H 5.500 . 6.500 5.155 4.384 5.529 . 0 0 "[ . 1 . 2]" 1
112 1 15 LEU MD2 1 17 GLY HA2 5.500 . 6.500 6.433 5.932 6.687 0.187 12 0 "[ . 1 . 2]" 1
113 1 17 GLY H 1 18 LEU H 3.500 . 4.500 3.091 2.560 3.535 . 0 0 "[ . 1 . 2]" 1
114 1 17 GLY H 1 20 VAL MG2 3.500 . 4.500 4.406 3.121 4.626 0.126 13 0 "[ . 1 . 2]" 1
115 1 17 GLY HA2 1 18 LEU H 3.500 . 4.500 3.353 2.146 3.579 . 0 0 "[ . 1 . 2]" 1
116 1 17 GLY HA3 1 18 LEU H 3.500 . 4.500 2.778 2.531 3.482 . 0 0 "[ . 1 . 2]" 1
117 1 20 VAL H 1 21 ARG H 3.500 . 4.500 2.341 1.937 3.320 . 0 0 "[ . 1 . 2]" 1
118 1 20 VAL HA 1 20 VAL MG1 3.500 . 4.500 2.242 2.016 2.483 . 0 0 "[ . 1 . 2]" 1
119 1 20 VAL HA 1 20 VAL MG2 3.500 . 4.500 2.787 2.196 3.188 . 0 0 "[ . 1 . 2]" 1
120 1 20 VAL HA 1 21 ARG H 3.500 . 4.500 3.368 2.447 3.560 . 0 0 "[ . 1 . 2]" 1
121 1 20 VAL HB 1 21 ARG H 4.500 . 5.500 3.496 2.464 4.438 . 0 0 "[ . 1 . 2]" 1
122 1 20 VAL MG2 1 21 ARG H 4.500 . 5.500 3.241 1.800 4.281 0.000 3 0 "[ . 1 . 2]" 1
123 1 21 ARG H 1 21 ARG HB3 3.500 . 4.500 2.712 2.305 3.932 . 0 0 "[ . 1 . 2]" 1
124 1 21 ARG HA 1 21 ARG HE 4.500 . 5.500 4.818 3.977 5.663 0.163 17 0 "[ . 1 . 2]" 1
125 1 21 ARG HB2 1 21 ARG QD 3.500 . 4.500 2.508 2.274 2.922 . 0 0 "[ . 1 . 2]" 1
126 1 21 ARG HB3 1 21 ARG QD 3.500 . 4.500 2.592 2.380 3.293 . 0 0 "[ . 1 . 2]" 1
127 1 21 ARG HE 1 21 ARG QG 3.500 . 4.500 2.523 2.089 3.260 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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