NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
558858 |
2m2g   |
18913 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2m2g
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 89
_Distance_constraint_stats_list.Viol_count 294
_Distance_constraint_stats_list.Viol_total 502.643
_Distance_constraint_stats_list.Viol_max 1.048
_Distance_constraint_stats_list.Viol_rms 0.0601
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0141
_Distance_constraint_stats_list.Viol_average_violations_only 0.0855
_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 VAL 0.135 0.117 18 0 "[ . 1 . 2]"
1 3 ABA 3.465 1.048 7 2 "[ . +- 1 . 2]"
1 4 ARG 0.187 0.187 18 0 "[ . 1 . 2]"
1 5 CYS 6.546 1.048 7 2 "[ . +- 1 . 2]"
1 6 VAL 0.889 0.085 13 0 "[ . 1 . 2]"
1 7 CYS 2.394 0.150 20 0 "[ . 1 . 2]"
1 8 ARG 3.534 0.117 8 0 "[ . 1 . 2]"
1 9 ARG 1.832 0.099 13 0 "[ . 1 . 2]"
1 10 GLY 1.282 0.084 16 0 "[ . 1 . 2]"
1 11 VAL 0.719 0.067 20 0 "[ . 1 . 2]"
1 12 CYS 3.328 0.117 8 0 "[ . 1 . 2]"
1 13 ARG 1.699 0.150 20 0 "[ . 1 . 2]"
1 14 CYS 3.567 0.123 6 0 "[ . 1 . 2]"
1 15 VAL 2.361 0.137 16 0 "[ . 1 . 2]"
1 16 ABA 4.869 0.984 19 3 "[ - . * . +2]"
1 17 ARG 5.566 0.984 19 3 "[ - . * . +2]"
1 18 ARG 2.216 0.130 16 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 2 VAL H 1 2 VAL HB 2.660 . 3.520 2.655 2.514 3.637 0.117 18 0 "[ . 1 . 2]" 1
2 1 3 ABA H 1 3 ABA HB3 2.845 . 3.890 2.542 2.405 2.904 . 0 0 "[ . 1 . 2]" 1
3 1 3 ABA H 1 3 ABA HB2 2.845 . 3.890 2.744 2.593 3.649 . 0 0 "[ . 1 . 2]" 1
4 1 18 ARG H 1 18 ARG HA 2.145 . 2.490 2.244 2.174 2.280 . 0 0 "[ . 1 . 2]" 1
5 1 9 ARG H 1 9 ARG HA 2.130 . 2.460 2.241 2.204 2.293 . 0 0 "[ . 1 . 2]" 1
6 1 9 ARG H 1 9 ARG HB3 2.985 . 4.170 3.629 3.554 3.757 . 0 0 "[ . 1 . 2]" 1
7 1 10 GLY H 1 10 GLY HA3 2.300 . 2.800 2.863 2.838 2.884 0.084 16 0 "[ . 1 . 2]" 1
8 1 10 GLY H 1 10 GLY HA2 2.300 . 2.800 2.313 2.281 2.376 . 0 0 "[ . 1 . 2]" 1
9 1 11 VAL H 1 11 VAL HB 2.905 . 4.010 2.967 2.519 3.856 . 0 0 "[ . 1 . 2]" 1
10 1 12 CYS H 1 12 CYS HB2 2.635 . 3.470 2.571 2.463 2.692 . 0 0 "[ . 1 . 2]" 1
11 1 12 CYS H 1 12 CYS HB3 2.765 . 3.730 3.712 3.644 3.772 0.042 17 0 "[ . 1 . 2]" 1
12 1 14 CYS H 1 14 CYS HB3 2.765 . 3.730 3.636 3.599 3.687 . 0 0 "[ . 1 . 2]" 1
13 1 14 CYS H 1 14 CYS HB2 2.635 . 3.470 2.492 2.401 2.563 . 0 0 "[ . 1 . 2]" 1
14 1 5 CYS H 1 5 CYS QB 2.635 . 3.470 2.598 2.516 2.659 . 0 0 "[ . 1 . 2]" 1
15 1 7 CYS H 1 7 CYS HB2 2.765 . 3.730 2.615 2.516 2.776 . 0 0 "[ . 1 . 2]" 1
16 1 7 CYS H 1 7 CYS HB3 2.920 . 4.040 3.733 3.658 3.833 . 0 0 "[ . 1 . 2]" 1
17 1 15 VAL H 1 15 VAL HB 2.520 . 3.240 2.895 2.500 3.270 0.030 4 0 "[ . 1 . 2]" 1
18 1 6 VAL H 1 6 VAL HB 2.505 . 3.210 2.816 2.535 3.243 0.033 12 0 "[ . 1 . 2]" 1
19 1 8 ARG H 1 8 ARG QB 2.990 . 4.180 2.844 2.535 3.328 . 0 0 "[ . 1 . 2]" 1
20 1 2 VAL HA 1 3 ABA H 2.115 . 2.430 2.149 2.060 2.251 . 0 0 "[ . 1 . 2]" 1
21 1 3 ABA HA 1 4 ARG H 2.255 . 2.710 2.136 2.066 2.264 . 0 0 "[ . 1 . 2]" 1
22 1 4 ARG H 1 16 ABA HA 2.815 . 3.830 3.281 2.685 3.816 . 0 0 "[ . 1 . 2]" 1
23 1 4 ARG HA 1 5 CYS H 2.410 . 3.020 2.242 2.147 2.383 . 0 0 "[ . 1 . 2]" 1
24 1 4 ARG QB 1 5 CYS H 3.965 . 6.130 3.321 2.496 3.957 . 0 0 "[ . 1 . 2]" 1
25 1 5 CYS HA 1 6 VAL H 2.180 . 2.560 2.102 2.001 2.265 . 0 0 "[ . 1 . 2]" 1
26 1 5 CYS HA 1 15 VAL H 2.180 . 2.560 2.620 2.441 2.697 0.137 16 0 "[ . 1 . 2]" 1
27 1 5 CYS QB 1 6 VAL H 2.440 . 3.080 2.773 2.518 2.896 . 0 0 "[ . 1 . 2]" 1
28 1 5 CYS HA 1 5 CYS QB 2.285 . 2.770 2.310 2.276 2.352 . 0 0 "[ . 1 . 2]" 1
29 1 6 VAL HA 1 7 CYS H 2.580 . 3.360 2.217 2.146 2.364 . 0 0 "[ . 1 . 2]" 1
30 1 6 VAL H 1 14 CYS HA 2.455 . 3.110 3.150 3.102 3.195 0.085 13 0 "[ . 1 . 2]" 1
31 1 7 CYS HA 1 13 ARG H 2.660 . 3.520 3.134 2.808 3.511 . 0 0 "[ . 1 . 2]" 1
32 1 7 CYS HA 1 8 ARG H 2.100 . 2.400 2.056 1.974 2.186 . 0 0 "[ . 1 . 2]" 1
33 1 7 CYS HA 1 12 CYS HA 2.145 . 2.490 1.956 1.932 1.996 0.068 13 0 "[ . 1 . 2]" 1
34 1 7 CYS HB2 1 8 ARG H 2.845 . 3.890 3.954 3.911 3.993 0.103 8 0 "[ . 1 . 2]" 1
35 1 7 CYS HB3 1 8 ARG H 2.410 . 3.020 2.970 2.825 3.044 0.024 19 0 "[ . 1 . 2]" 1
36 1 8 ARG H 1 11 VAL H 2.365 . 2.930 2.965 2.918 2.997 0.067 20 0 "[ . 1 . 2]" 1
37 1 8 ARG H 1 12 CYS HA 2.455 . 3.110 3.183 3.147 3.227 0.117 8 0 "[ . 1 . 2]" 1
38 1 8 ARG HA 1 9 ARG H 2.180 . 2.560 2.145 2.051 2.292 . 0 0 "[ . 1 . 2]" 1
39 1 9 ARG H 1 10 GLY H 2.890 . 3.980 2.659 2.510 2.977 . 0 0 "[ . 1 . 2]" 1
40 1 9 ARG HA 1 10 GLY H 2.410 . 3.020 2.902 2.602 3.034 0.014 15 0 "[ . 1 . 2]" 1
41 1 9 ARG HA 1 9 ARG HB3 2.350 . 2.900 2.990 2.975 2.999 0.099 13 0 "[ . 1 . 2]" 1
42 1 10 GLY H 1 11 VAL H 2.395 . 2.990 2.548 2.299 2.701 . 0 0 "[ . 1 . 2]" 1
43 1 11 VAL HA 1 12 CYS H 2.285 . 2.770 2.261 2.132 2.497 . 0 0 "[ . 1 . 2]" 1
44 1 12 CYS H 1 13 ARG QB 3.315 . 4.830 4.851 4.599 4.930 0.100 15 0 "[ . 1 . 2]" 1
45 1 12 CYS HA 1 13 ARG H 2.315 . 2.830 2.120 1.984 2.247 . 0 0 "[ . 1 . 2]" 1
46 1 12 CYS HB3 1 13 ARG H 2.890 . 3.980 3.128 2.719 3.357 . 0 0 "[ . 1 . 2]" 1
47 1 13 ARG HA 1 14 CYS H 2.335 . 2.870 2.162 2.108 2.205 . 0 0 "[ . 1 . 2]" 1
48 1 14 CYS HA 1 15 VAL H 2.100 . 2.400 2.034 1.982 2.085 . 0 0 "[ . 1 . 2]" 1
49 1 14 CYS HB2 1 15 VAL H 3.185 . 4.570 4.214 4.164 4.267 . 0 0 "[ . 1 . 2]" 1
50 1 14 CYS HB3 1 15 VAL H 2.505 . 3.210 3.252 3.158 3.285 0.075 6 0 "[ . 1 . 2]" 1
51 1 14 CYS HA 1 14 CYS HB3 2.315 . 2.830 2.447 2.407 2.495 . 0 0 "[ . 1 . 2]" 1
52 1 15 VAL HA 1 16 ABA H 2.210 . 2.620 2.154 2.075 2.248 . 0 0 "[ . 1 . 2]" 1
53 1 15 VAL HB 1 16 ABA H 3.030 . 4.260 4.094 3.894 4.282 0.022 5 0 "[ . 1 . 2]" 1
54 1 16 ABA HA 1 17 ARG H 2.270 . 2.740 2.127 2.017 2.301 . 0 0 "[ . 1 . 2]" 1
55 1 2 VAL H 1 17 ARG H 2.705 . 3.610 3.367 2.904 3.621 0.011 17 0 "[ . 1 . 2]" 1
56 1 17 ARG HA 1 18 ARG H 2.195 . 2.590 2.149 1.994 2.344 . 0 0 "[ . 1 . 2]" 1
57 1 18 ARG HA 1 18 ARG HB3 2.335 . 2.870 2.981 2.949 3.000 0.130 16 0 "[ . 1 . 2]" 1
58 1 17 ARG H 1 17 ARG QD 4.090 . 6.380 4.075 3.249 4.703 . 0 0 "[ . 1 . 2]" 1
59 1 17 ARG H 1 17 ARG HG3 3.650 . 5.500 3.416 2.523 4.544 . 0 0 "[ . 1 . 2]" 1
60 1 17 ARG H 1 17 ARG HG2 3.650 . 5.500 3.327 2.112 4.667 . 0 0 "[ . 1 . 2]" 1
61 1 18 ARG H 1 18 ARG QD 4.090 . 6.380 5.058 3.805 5.525 . 0 0 "[ . 1 . 2]" 1
62 1 18 ARG H 1 18 ARG QG 3.690 . 5.580 4.187 3.912 4.537 . 0 0 "[ . 1 . 2]" 1
63 1 9 ARG H 1 9 ARG QD 4.090 . 6.380 4.764 3.795 5.428 . 0 0 "[ . 1 . 2]" 1
64 1 9 ARG H 1 9 ARG QG 3.750 . 5.700 4.271 3.975 4.572 . 0 0 "[ . 1 . 2]" 1
65 1 13 ARG H 1 13 ARG QD 4.090 . 6.380 4.739 4.423 5.219 . 0 0 "[ . 1 . 2]" 1
66 1 13 ARG H 1 13 ARG HG3 3.650 . 5.500 4.507 3.157 4.748 . 0 0 "[ . 1 . 2]" 1
67 1 13 ARG H 1 13 ARG HG2 3.650 . 5.500 4.342 2.475 4.983 . 0 0 "[ . 1 . 2]" 1
68 1 4 ARG H 1 4 ARG QD 4.090 . 6.380 4.381 3.452 4.928 . 0 0 "[ . 1 . 2]" 1
69 1 4 ARG H 1 4 ARG HG3 3.650 . 5.500 4.023 2.619 4.797 . 0 0 "[ . 1 . 2]" 1
70 1 4 ARG H 1 4 ARG HG2 3.650 . 5.500 3.733 2.132 5.123 . 0 0 "[ . 1 . 2]" 1
71 1 8 ARG H 1 8 ARG QD 4.090 . 6.380 4.829 4.421 5.384 . 0 0 "[ . 1 . 2]" 1
72 1 8 ARG H 1 8 ARG HG3 3.650 . 5.500 4.449 3.152 4.865 . 0 0 "[ . 1 . 2]" 1
73 1 8 ARG H 1 8 ARG HG2 3.650 . 5.500 4.302 2.505 5.160 . 0 0 "[ . 1 . 2]" 1
74 1 7 CYS H 1 13 ARG QB 4.090 . 6.380 5.965 5.325 6.530 0.150 20 0 "[ . 1 . 2]" 1
75 1 9 ARG HA 1 9 ARG QD 4.090 . 6.380 3.396 1.965 4.275 . 0 0 "[ . 1 . 2]" 1
76 1 18 ARG HA 1 18 ARG QD 4.090 . 6.380 3.819 1.921 4.275 . 0 0 "[ . 1 . 2]" 1
77 1 3 ABA H 1 3 ABA HG1 4.160 . 6.520 4.539 3.631 4.752 . 0 0 "[ . 1 . 2]" 1
78 1 16 ABA H 1 16 ABA HG1 4.160 . 6.520 3.838 2.070 4.665 . 0 0 "[ . 1 . 2]" 1
79 1 3 ABA HG1 1 4 ARG H 3.725 . 5.650 4.578 3.561 5.837 0.187 18 0 "[ . 1 . 2]" 1
80 1 3 ABA HG1 1 5 CYS QB 4.160 . 6.520 6.289 5.170 7.568 1.048 7 2 "[ . +- 1 . 2]" 1
81 1 5 CYS H 1 6 VAL QG 4.700 . 7.600 4.593 4.144 5.297 . 0 0 "[ . 1 . 2]" 1
82 1 11 VAL QG 1 12 CYS H 4.700 . 7.600 2.738 2.242 3.243 . 0 0 "[ . 1 . 2]" 1
83 1 16 ABA HG1 1 17 ARG H 3.290 . 4.780 4.622 3.373 5.764 0.984 19 3 "[ - . * . +2]" 1
84 1 2 VAL QG 1 3 ABA H 4.700 . 7.600 2.822 2.437 3.399 . 0 0 "[ . 1 . 2]" 1
85 1 3 ABA H 1 3 ABA HB2 2.475 . 3.150 2.337 2.246 2.796 . 0 0 "[ . 1 . 2]" 1
86 1 8 ARG H 1 8 ARG QG 3.275 . 4.750 3.857 2.418 4.316 . 0 0 "[ . 1 . 2]" 1
87 1 13 ARG QG 1 17 ARG QD 3.980 . 6.160 6.117 5.341 6.282 0.122 17 0 "[ . 1 . 2]" 1
88 1 16 ABA H 1 16 ABA HB2 2.695 . 3.590 2.437 2.252 2.879 . 0 0 "[ . 1 . 2]" 1
89 1 5 CYS HA 1 14 CYS HA 2.145 . 102.145 1.906 1.877 1.990 0.123 6 0 "[ . 1 . 2]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 12
_Distance_constraint_stats_list.Viol_count 77
_Distance_constraint_stats_list.Viol_total 39.034
_Distance_constraint_stats_list.Viol_max 0.084
_Distance_constraint_stats_list.Viol_rms 0.0158
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0081
_Distance_constraint_stats_list.Viol_average_violations_only 0.0253
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
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 VAL 0.823 0.084 1 0 "[ . 1 . 2]"
1 6 VAL 0.367 0.057 20 0 "[ . 1 . 2]"
1 8 ARG 0.761 0.061 1 0 "[ . 1 . 2]"
1 11 VAL 0.761 0.061 1 0 "[ . 1 . 2]"
1 13 ARG 0.367 0.057 20 0 "[ . 1 . 2]"
1 17 ARG 0.823 0.084 1 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 2 VAL H 1 17 ARG O 1.900 . 2.000 2.025 1.958 2.084 0.084 1 0 "[ . 1 . 2]" 2
2 1 2 VAL N 1 17 ARG O 2.400 . 3.000 2.940 2.854 3.030 0.030 1 0 "[ . 1 . 2]" 2
3 1 2 VAL O 1 17 ARG H 1.900 . 2.000 1.876 1.761 2.019 0.039 6 0 "[ . 1 . 2]" 2
4 1 2 VAL O 1 17 ARG N 2.400 . 3.000 2.772 2.688 2.911 . 0 0 "[ . 1 . 2]" 2
5 1 6 VAL H 1 13 ARG O 1.900 . 2.000 1.832 1.770 1.971 0.030 2 0 "[ . 1 . 2]" 2
6 1 6 VAL N 1 13 ARG O 2.400 . 3.000 2.807 2.750 2.951 . 0 0 "[ . 1 . 2]" 2
7 1 6 VAL O 1 13 ARG H 1.900 . 2.000 1.806 1.743 1.872 0.057 20 0 "[ . 1 . 2]" 2
8 1 6 VAL O 1 13 ARG N 2.400 . 3.000 2.775 2.713 2.832 . 0 0 "[ . 1 . 2]" 2
9 1 8 ARG H 1 11 VAL O 1.900 . 2.000 1.776 1.739 1.803 0.061 1 0 "[ . 1 . 2]" 2
10 1 8 ARG N 1 11 VAL O 2.400 . 3.000 2.753 2.705 2.788 . 0 0 "[ . 1 . 2]" 2
11 1 8 ARG O 1 11 VAL H 1.900 . 2.000 1.986 1.881 2.049 0.049 17 0 "[ . 1 . 2]" 2
12 1 8 ARG O 1 11 VAL N 2.400 . 3.000 2.925 2.825 3.008 0.008 17 0 "[ . 1 . 2]" 2
stop_
save_
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