NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
655040 |
7l7a   |
30833 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_7l7a
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 109
_Distance_constraint_stats_list.Viol_count 162
_Distance_constraint_stats_list.Viol_total 251.676
_Distance_constraint_stats_list.Viol_max 0.116
_Distance_constraint_stats_list.Viol_rms 0.0116
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0023
_Distance_constraint_stats_list.Viol_average_violations_only 0.0485
_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 GLY 0.000 0.000 . 0 "[ . 1 . 2 . 3 ]"
1 2 CYS 2.427 0.088 32 0 "[ . 1 . 2 . 3 ]"
1 3 CYS 3.120 0.116 17 0 "[ . 1 . 2 . 3 ]"
1 4 PRO 0.000 0.000 . 0 "[ . 1 . 2 . 3 ]"
1 5 ALA 2.130 0.093 28 0 "[ . 1 . 2 . 3 ]"
1 6 PRO 2.130 0.093 28 0 "[ . 1 . 2 . 3 ]"
1 7 LEU 0.325 0.081 31 0 "[ . 1 . 2 . 3 ]"
1 8 THR 0.000 0.000 . 0 "[ . 1 . 2 . 3 ]"
1 9 CYS 1.085 0.116 13 0 "[ . 1 . 2 . 3 ]"
1 10 HIS 0.108 0.064 3 0 "[ . 1 . 2 . 3 ]"
1 11 CYS 1.936 0.116 17 0 "[ . 1 . 2 . 3 ]"
1 12 VAL 1.396 0.116 13 0 "[ . 1 . 2 . 3 ]"
1 13 ILE 0.022 0.022 12 0 "[ . 1 . 2 . 3 ]"
1 14 TYR 0.022 0.022 12 0 "[ . 1 . 2 . 3 ]"
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 GLY QA 1 2 CYS H 3.000 . 4.500 2.398 2.160 2.770 . 0 0 "[ . 1 . 2 . 3 ]" 1
2 1 2 CYS H 1 2 CYS HA 3.000 . 3.500 2.925 2.818 2.955 . 0 0 "[ . 1 . 2 . 3 ]" 1
3 1 2 CYS H 1 2 CYS HB2 3.000 . 3.500 2.238 1.957 2.591 . 0 0 "[ . 1 . 2 . 3 ]" 1
4 1 2 CYS H 1 2 CYS HB3 3.000 . 3.500 3.397 3.062 3.568 0.068 2 0 "[ . 1 . 2 . 3 ]" 1
5 1 2 CYS HA 1 2 CYS HB2 3.000 . 3.500 2.962 2.808 3.033 . 0 0 "[ . 1 . 2 . 3 ]" 1
6 1 2 CYS HA 1 2 CYS HB3 3.000 . 3.500 2.625 2.395 2.891 . 0 0 "[ . 1 . 2 . 3 ]" 1
7 1 2 CYS HA 1 3 CYS H 3.000 . 3.500 3.474 2.795 3.588 0.088 32 0 "[ . 1 . 2 . 3 ]" 1
8 1 2 CYS HA 1 9 CYS HA 4.000 . 5.000 3.896 1.795 4.570 0.005 10 0 "[ . 1 . 2 . 3 ]" 1
9 1 2 CYS QB 1 3 CYS H 4.000 . 5.600 2.178 1.785 3.036 . 0 0 "[ . 1 . 2 . 3 ]" 1
10 1 2 CYS QB 1 9 CYS HA 3.000 . 4.500 1.937 1.681 3.521 . 0 0 "[ . 1 . 2 . 3 ]" 1
11 1 3 CYS H 1 3 CYS HB2 4.000 . 5.000 2.826 2.726 2.955 . 0 0 "[ . 1 . 2 . 3 ]" 1
12 1 3 CYS H 1 3 CYS HB3 3.000 . 4.500 3.572 3.550 3.624 . 0 0 "[ . 1 . 2 . 3 ]" 1
13 1 3 CYS H 1 7 LEU HA 4.000 . 5.000 4.707 4.344 5.081 0.081 31 0 "[ . 1 . 2 . 3 ]" 1
14 1 3 CYS H 1 11 CYS H 4.000 . 5.000 5.021 4.895 5.116 0.116 17 0 "[ . 1 . 2 . 3 ]" 1
15 1 3 CYS HA 1 3 CYS HB2 3.000 . 3.500 3.015 2.979 3.037 . 0 0 "[ . 1 . 2 . 3 ]" 1
16 1 3 CYS HA 1 3 CYS HB3 3.000 . 3.500 2.355 2.301 2.405 . 0 0 "[ . 1 . 2 . 3 ]" 1
17 1 3 CYS HA 1 4 PRO QD 3.000 . 4.500 2.206 2.058 2.336 . 0 0 "[ . 1 . 2 . 3 ]" 1
18 1 3 CYS QB 1 4 PRO QD 4.000 . 6.000 1.817 1.683 2.145 . 0 0 "[ . 1 . 2 . 3 ]" 1
19 1 3 CYS QB 1 7 LEU MD1 4.000 . 6.000 3.579 3.321 3.900 . 0 0 "[ . 1 . 2 . 3 ]" 1
20 1 3 CYS QB 1 7 LEU HG 4.000 . 6.000 4.952 4.701 5.242 . 0 0 "[ . 1 . 2 . 3 ]" 1
21 1 3 CYS QB 1 11 CYS H 4.000 . 6.000 5.327 5.209 5.415 . 0 0 "[ . 1 . 2 . 3 ]" 1
22 1 3 CYS HB2 1 4 PRO QB 4.000 . 6.000 5.208 4.911 5.380 . 0 0 "[ . 1 . 2 . 3 ]" 1
23 1 3 CYS HB3 1 4 PRO QB 4.000 . 6.000 4.959 4.809 5.265 . 0 0 "[ . 1 . 2 . 3 ]" 1
24 1 4 PRO HA 1 4 PRO HG2 4.000 . 5.000 3.922 3.885 3.975 . 0 0 "[ . 1 . 2 . 3 ]" 1
25 1 4 PRO HA 1 4 PRO HG3 4.000 . 5.000 3.990 3.952 4.010 . 0 0 "[ . 1 . 2 . 3 ]" 1
26 1 4 PRO HB2 1 5 ALA H 4.000 . 6.000 3.710 3.422 3.951 . 0 0 "[ . 1 . 2 . 3 ]" 1
27 1 4 PRO HB3 1 5 ALA H 4.000 . 6.000 4.337 4.161 4.503 . 0 0 "[ . 1 . 2 . 3 ]" 1
28 1 5 ALA H 1 5 ALA HA 3.000 . 3.500 2.764 2.705 2.855 . 0 0 "[ . 1 . 2 . 3 ]" 1
29 1 5 ALA HA 1 6 PRO HA 3.000 . 3.500 3.567 3.547 3.593 0.093 28 0 "[ . 1 . 2 . 3 ]" 1
30 1 5 ALA MB 1 6 PRO HA 3.000 . 4.500 2.136 2.013 2.294 . 0 0 "[ . 1 . 2 . 3 ]" 1
31 1 6 PRO HA 1 6 PRO HB3 3.000 . 3.500 2.303 2.294 2.316 . 0 0 "[ . 1 . 2 . 3 ]" 1
32 1 6 PRO HA 1 6 PRO QD 3.000 . 4.100 3.532 3.520 3.539 . 0 0 "[ . 1 . 2 . 3 ]" 1
33 1 6 PRO HA 1 7 LEU H 4.000 . 5.000 2.387 2.289 2.487 . 0 0 "[ . 1 . 2 . 3 ]" 1
34 1 6 PRO HA 1 7 LEU QB 4.000 . 5.000 3.788 3.755 3.855 . 0 0 "[ . 1 . 2 . 3 ]" 1
35 1 6 PRO QB 1 6 PRO QD 3.000 . 4.100 2.990 2.963 3.000 . 0 0 "[ . 1 . 2 . 3 ]" 1
36 1 6 PRO QB 1 7 LEU MD1 4.000 . 6.000 4.298 4.263 4.380 . 0 0 "[ . 1 . 2 . 3 ]" 1
37 1 6 PRO QD 1 7 LEU MD1 4.000 . 6.000 4.097 3.817 4.250 . 0 0 "[ . 1 . 2 . 3 ]" 1
38 1 6 PRO HD2 1 6 PRO HG2 3.000 . 3.500 2.254 2.252 2.256 . 0 0 "[ . 1 . 2 . 3 ]" 1
39 1 6 PRO HD3 1 6 PRO HG3 3.000 . 3.500 2.250 2.248 2.253 . 0 0 "[ . 1 . 2 . 3 ]" 1
40 1 7 LEU H 1 7 LEU HA 3.000 . 3.500 2.996 2.978 3.007 . 0 0 "[ . 1 . 2 . 3 ]" 1
41 1 7 LEU H 1 7 LEU HB2 3.000 . 3.500 2.472 2.272 2.673 . 0 0 "[ . 1 . 2 . 3 ]" 1
42 1 7 LEU H 1 7 LEU HB3 3.000 . 3.500 3.311 3.270 3.372 . 0 0 "[ . 1 . 2 . 3 ]" 1
43 1 7 LEU H 1 7 LEU MD2 4.000 . 6.000 4.367 4.182 4.586 . 0 0 "[ . 1 . 2 . 3 ]" 1
44 1 7 LEU H 1 7 LEU HG 4.000 . 5.000 4.695 4.568 4.768 . 0 0 "[ . 1 . 2 . 3 ]" 1
45 1 7 LEU H 1 8 THR H 4.000 . 5.000 4.409 4.214 4.483 . 0 0 "[ . 1 . 2 . 3 ]" 1
46 1 7 LEU HA 1 7 LEU QD 3.000 . 4.100 1.909 1.805 2.206 . 0 0 "[ . 1 . 2 . 3 ]" 1
47 1 7 LEU HA 1 7 LEU HG 3.000 . 3.500 2.500 2.324 2.578 . 0 0 "[ . 1 . 2 . 3 ]" 1
48 1 7 LEU HA 1 8 THR H 3.000 . 3.500 2.658 2.479 2.937 . 0 0 "[ . 1 . 2 . 3 ]" 1
49 1 7 LEU QB 1 8 THR H 4.000 . 6.000 2.375 1.872 2.723 . 0 0 "[ . 1 . 2 . 3 ]" 1
50 1 7 LEU HB2 1 7 LEU MD1 3.000 . 4.100 2.366 2.242 2.454 . 0 0 "[ . 1 . 2 . 3 ]" 1
51 1 7 LEU HB2 1 7 LEU HG 3.000 . 3.500 3.033 3.028 3.037 . 0 0 "[ . 1 . 2 . 3 ]" 1
52 1 7 LEU HB3 1 7 LEU MD1 3.000 . 4.100 3.172 3.155 3.189 . 0 0 "[ . 1 . 2 . 3 ]" 1
53 1 7 LEU HB3 1 7 LEU HG 2.500 . 2.700 2.426 2.396 2.501 . 0 0 "[ . 1 . 2 . 3 ]" 1
54 1 7 LEU MD2 1 8 THR H 4.000 . 6.000 3.812 3.507 4.141 . 0 0 "[ . 1 . 2 . 3 ]" 1
55 1 7 LEU HG 1 8 THR H 3.000 . 3.500 2.617 2.421 2.869 . 0 0 "[ . 1 . 2 . 3 ]" 1
56 1 7 LEU HG 1 11 CYS HB2 4.000 . 5.000 4.781 4.344 5.047 0.047 9 0 "[ . 1 . 2 . 3 ]" 1
57 1 7 LEU HG 1 11 CYS HB3 4.000 . 5.000 4.353 3.927 4.715 . 0 0 "[ . 1 . 2 . 3 ]" 1
58 1 8 THR H 1 8 THR HA 3.000 . 3.500 2.795 2.725 2.916 . 0 0 "[ . 1 . 2 . 3 ]" 1
59 1 8 THR H 1 8 THR MG 3.000 . 4.500 2.139 1.840 2.565 . 0 0 "[ . 1 . 2 . 3 ]" 1
60 1 8 THR H 1 9 CYS H 4.000 . 5.000 4.699 4.640 4.729 . 0 0 "[ . 1 . 2 . 3 ]" 1
61 1 8 THR H 1 11 CYS QB 4.000 . 6.000 3.425 2.840 3.780 . 0 0 "[ . 1 . 2 . 3 ]" 1
62 1 8 THR HA 1 8 THR MG 3.000 . 4.100 3.188 3.170 3.202 . 0 0 "[ . 1 . 2 . 3 ]" 1
63 1 8 THR HA 1 9 CYS H 3.000 . 3.500 2.437 2.333 2.553 . 0 0 "[ . 1 . 2 . 3 ]" 1
64 1 8 THR MG 1 9 CYS H 4.000 . 6.000 3.493 3.249 3.874 . 0 0 "[ . 1 . 2 . 3 ]" 1
65 1 8 THR MG 1 9 CYS HA 4.000 . 6.000 4.230 4.066 4.449 . 0 0 "[ . 1 . 2 . 3 ]" 1
66 1 8 THR MG 1 10 HIS H 4.000 . 6.000 2.070 1.837 2.481 . 0 0 "[ . 1 . 2 . 3 ]" 1
67 1 8 THR MG 1 11 CYS H 4.000 . 6.000 1.917 1.768 2.340 . 0 0 "[ . 1 . 2 . 3 ]" 1
68 1 8 THR MG 1 11 CYS HA 3.000 . 4.500 3.757 3.592 3.844 . 0 0 "[ . 1 . 2 . 3 ]" 1
69 1 8 THR MG 1 11 CYS HB2 4.000 . 6.000 2.995 2.718 3.205 . 0 0 "[ . 1 . 2 . 3 ]" 1
70 1 8 THR MG 1 11 CYS QB 4.000 . 6.000 1.847 1.693 2.040 . 0 0 "[ . 1 . 2 . 3 ]" 1
71 1 8 THR MG 1 11 CYS HB3 4.000 . 6.000 1.866 1.710 2.072 . 0 0 "[ . 1 . 2 . 3 ]" 1
72 1 9 CYS H 1 9 CYS HA 3.000 . 3.500 2.914 2.875 2.944 . 0 0 "[ . 1 . 2 . 3 ]" 1
73 1 9 CYS H 1 9 CYS HB2 3.000 . 3.500 2.105 1.968 2.486 . 0 0 "[ . 1 . 2 . 3 ]" 1
74 1 9 CYS H 1 9 CYS HB3 3.000 . 3.500 3.402 3.166 3.537 0.037 6 0 "[ . 1 . 2 . 3 ]" 1
75 1 9 CYS H 1 10 HIS H 3.000 . 3.500 2.597 2.499 2.716 . 0 0 "[ . 1 . 2 . 3 ]" 1
76 1 9 CYS HA 1 9 CYS HB2 3.000 . 3.500 2.965 2.838 3.036 . 0 0 "[ . 1 . 2 . 3 ]" 1
77 1 9 CYS HA 1 9 CYS HB3 3.000 . 3.500 2.682 2.422 2.863 . 0 0 "[ . 1 . 2 . 3 ]" 1
78 1 9 CYS HA 1 12 VAL HB 3.000 . 3.500 3.471 2.944 3.616 0.116 13 0 "[ . 1 . 2 . 3 ]" 1
79 1 9 CYS QB 1 10 HIS H 3.000 . 4.500 3.325 3.203 3.429 . 0 0 "[ . 1 . 2 . 3 ]" 1
80 1 10 HIS H 1 10 HIS HB2 3.000 . 3.500 2.333 2.026 2.894 . 0 0 "[ . 1 . 2 . 3 ]" 1
81 1 10 HIS H 1 10 HIS HB3 3.000 . 3.500 2.839 2.193 3.564 0.064 3 0 "[ . 1 . 2 . 3 ]" 1
82 1 10 HIS H 1 11 CYS H 4.000 . 5.000 2.204 2.142 2.266 . 0 0 "[ . 1 . 2 . 3 ]" 1
83 1 10 HIS HA 1 10 HIS HB2 3.000 . 3.500 2.710 2.386 3.041 . 0 0 "[ . 1 . 2 . 3 ]" 1
84 1 10 HIS HA 1 10 HIS HB3 3.000 . 3.500 2.928 2.458 3.041 . 0 0 "[ . 1 . 2 . 3 ]" 1
85 1 10 HIS HA 1 11 CYS H 3.000 . 3.500 3.442 3.402 3.494 . 0 0 "[ . 1 . 2 . 3 ]" 1
86 1 11 CYS H 1 11 CYS HA 3.000 . 3.500 2.955 2.935 2.961 . 0 0 "[ . 1 . 2 . 3 ]" 1
87 1 11 CYS H 1 11 CYS HB2 3.000 . 3.500 3.296 3.257 3.344 . 0 0 "[ . 1 . 2 . 3 ]" 1
88 1 11 CYS H 1 11 CYS HB3 3.000 . 3.500 2.018 1.968 2.043 . 0 0 "[ . 1 . 2 . 3 ]" 1
89 1 11 CYS H 1 12 VAL H 3.000 . 3.500 2.239 2.126 2.338 . 0 0 "[ . 1 . 2 . 3 ]" 1
90 1 11 CYS HA 1 11 CYS HB2 3.000 . 3.500 2.272 2.260 2.280 . 0 0 "[ . 1 . 2 . 3 ]" 1
91 1 11 CYS HA 1 11 CYS HB3 3.000 . 3.500 2.899 2.874 2.924 . 0 0 "[ . 1 . 2 . 3 ]" 1
92 1 11 CYS HA 1 12 VAL H 3.000 . 3.500 3.492 3.389 3.545 0.045 31 0 "[ . 1 . 2 . 3 ]" 1
93 1 11 CYS QB 1 12 VAL H 3.000 . 4.500 3.054 2.800 3.448 . 0 0 "[ . 1 . 2 . 3 ]" 1
94 1 12 VAL H 1 12 VAL HB 3.000 . 3.500 2.470 2.183 2.639 . 0 0 "[ . 1 . 2 . 3 ]" 1
95 1 12 VAL H 1 12 VAL MG1 4.000 . 6.000 3.328 2.726 3.878 . 0 0 "[ . 1 . 2 . 3 ]" 1
96 1 12 VAL HA 1 13 ILE H 3.000 . 3.500 2.328 2.233 2.473 . 0 0 "[ . 1 . 2 . 3 ]" 1
97 1 12 VAL HA 1 13 ILE HB 4.000 . 5.000 4.631 4.194 4.935 . 0 0 "[ . 1 . 2 . 3 ]" 1
98 1 12 VAL MG1 1 14 TYR HA 4.000 . 6.000 4.738 3.753 4.929 . 0 0 "[ . 1 . 2 . 3 ]" 1
99 1 12 VAL MG2 1 13 ILE H 4.000 . 6.000 3.666 3.381 4.051 . 0 0 "[ . 1 . 2 . 3 ]" 1
100 1 13 ILE H 1 13 ILE HA 3.000 . 3.500 2.967 2.960 3.001 . 0 0 "[ . 1 . 2 . 3 ]" 1
101 1 13 ILE H 1 13 ILE HB 4.000 . 5.000 2.343 2.019 2.942 . 0 0 "[ . 1 . 2 . 3 ]" 1
102 1 13 ILE H 1 13 ILE HG12 4.000 . 5.000 3.180 1.958 4.546 . 0 0 "[ . 1 . 2 . 3 ]" 1
103 1 13 ILE H 1 13 ILE HG13 4.000 . 5.000 3.504 1.939 4.639 . 0 0 "[ . 1 . 2 . 3 ]" 1
104 1 13 ILE HA 1 13 ILE MD 4.000 . 5.600 2.660 1.854 3.869 . 0 0 "[ . 1 . 2 . 3 ]" 1
105 1 13 ILE HA 1 14 TYR H 3.000 . 3.500 2.730 2.160 3.522 0.022 12 0 "[ . 1 . 2 . 3 ]" 1
106 1 13 ILE HB 1 13 ILE MD 3.000 . 4.100 2.735 1.852 3.199 . 0 0 "[ . 1 . 2 . 3 ]" 1
107 1 13 ILE MD 1 13 ILE MG 3.000 . 4.100 2.040 1.542 2.870 . 0 0 "[ . 1 . 2 . 3 ]" 1
108 1 13 ILE MD 1 14 TYR H 4.000 . 6.000 4.433 3.191 5.097 . 0 0 "[ . 1 . 2 . 3 ]" 1
109 1 13 ILE QG 1 13 ILE MG 3.000 . 4.100 2.235 1.846 2.384 . 0 0 "[ . 1 . 2 . 3 ]" 1
stop_
save_
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