NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
648022 |
6ota   |
30609 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6ota
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 96
_Distance_constraint_stats_list.Viol_count 192
_Distance_constraint_stats_list.Viol_total 1070.374
_Distance_constraint_stats_list.Viol_max 2.834
_Distance_constraint_stats_list.Viol_rms 0.2288
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0279
_Distance_constraint_stats_list.Viol_average_violations_only 0.2787
_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]"
1 2 CYS 1.277 0.260 16 0 "[ . 1 . 2]"
1 3 CYS 0.864 0.085 13 0 "[ . 1 . 2]"
1 4 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 ARG 0.642 0.618 16 1 "[ . 1 .+ 2]"
1 6 PRO 0.024 0.015 11 0 "[ . 1 . 2]"
1 7 PRO 5.348 0.153 19 0 "[ . 1 . 2]"
1 8 CYS 6.090 0.170 17 0 "[ . 1 . 2]"
1 9 ILE 44.546 2.834 5 20 [****+***-***********]
1 10 ALA 1.572 0.142 11 0 "[ . 1 . 2]"
1 11 ASN 42.297 2.834 5 20 [****+***-***********]
1 12 ASN 0.187 0.062 14 0 "[ . 1 . 2]"
1 13 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 ASP 0.811 0.058 13 0 "[ . 1 . 2]"
1 15 LEU 1.476 0.618 16 1 "[ . 1 .+ 2]"
1 16 CYS 1.519 0.260 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 5 ARG H 1 5 ARG QD 5.490 . 5.490 3.798 1.683 4.435 . 0 0 "[ . 1 . 2]" 1
2 1 5 ARG H 1 5 ARG HB3 4.170 . 4.170 3.171 2.733 3.520 . 0 0 "[ . 1 . 2]" 1
3 1 5 ARG H 1 5 ARG HB2 4.170 . 4.170 3.793 3.582 3.962 . 0 0 "[ . 1 . 2]" 1
4 1 5 ARG H 1 5 ARG QG 4.340 . 4.340 2.306 1.976 3.172 . 0 0 "[ . 1 . 2]" 1
5 1 4 SER H 1 4 SER HB3 3.990 . 3.990 2.930 2.852 3.053 . 0 0 "[ . 1 . 2]" 1
6 1 4 SER H 1 4 SER HB2 3.990 . 3.990 3.515 3.462 3.587 . 0 0 "[ . 1 . 2]" 1
7 1 3 CYS HB3 1 4 SER H 4.840 . 4.840 3.478 3.305 3.602 . 0 0 "[ . 1 . 2]" 1
8 1 3 CYS HB2 1 4 SER H 4.840 . 4.840 4.166 4.076 4.228 . 0 0 "[ . 1 . 2]" 1
9 1 3 CYS HA 1 4 SER H 3.020 . 3.020 2.225 2.157 2.287 . 0 0 "[ . 1 . 2]" 1
10 1 3 CYS H 1 3 CYS HB2 3.710 . 3.710 2.502 2.407 2.565 . 0 0 "[ . 1 . 2]" 1
11 1 3 CYS H 1 3 CYS HB3 3.710 . 3.710 3.657 3.629 3.679 . 0 0 "[ . 1 . 2]" 1
12 1 2 CYS HA 1 3 CYS H 3.200 . 3.200 2.002 1.961 2.060 . 0 0 "[ . 1 . 2]" 1
13 1 2 CYS H 1 2 CYS HB3 3.900 . 3.900 3.647 3.541 3.798 . 0 0 "[ . 1 . 2]" 1
14 1 2 CYS H 1 2 CYS HB2 3.900 . 3.900 2.497 2.309 2.742 . 0 0 "[ . 1 . 2]" 1
15 1 2 CYS HB2 1 3 CYS H 4.200 . 4.200 4.243 4.191 4.285 0.085 13 0 "[ . 1 . 2]" 1
16 1 2 CYS HB3 1 3 CYS H 4.200 . 4.200 3.305 3.133 3.475 . 0 0 "[ . 1 . 2]" 1
17 1 1 GLY QA 1 2 CYS H 3.090 . 3.090 2.209 2.137 2.296 . 0 0 "[ . 1 . 2]" 1
18 1 10 ALA H 1 10 ALA MB 3.290 . 3.290 2.248 2.207 2.298 . 0 0 "[ . 1 . 2]" 1
19 1 9 ILE HA 1 10 ALA H 3.520 . 3.520 3.366 3.297 3.459 . 0 0 "[ . 1 . 2]" 1
20 1 9 ILE H 1 9 ILE HB 3.650 . 3.650 3.138 2.484 3.647 . 0 0 "[ . 1 . 2]" 1
21 1 9 ILE HA 1 9 ILE MD 4.610 . 4.610 3.485 2.042 4.199 . 0 0 "[ . 1 . 2]" 1
22 1 9 ILE H 1 9 ILE MG 4.010 . 4.010 2.948 2.080 3.822 . 0 0 "[ . 1 . 2]" 1
23 1 9 ILE H 1 9 ILE MD 4.850 . 4.850 3.565 2.798 4.110 . 0 0 "[ . 1 . 2]" 1
24 1 9 ILE MG 1 10 ALA H 4.120 . 4.120 3.860 2.496 4.262 0.142 11 0 "[ . 1 . 2]" 1
25 1 8 CYS HA 1 9 ILE H 3.340 . 3.340 3.030 2.288 3.293 . 0 0 "[ . 1 . 2]" 1
26 1 5 ARG HA 1 6 PRO HD3 3.420 . 3.420 2.388 2.090 2.847 . 0 0 "[ . 1 . 2]" 1
27 1 5 ARG HA 1 6 PRO HD2 3.420 . 3.420 2.792 2.267 3.209 . 0 0 "[ . 1 . 2]" 1
28 1 7 PRO HA 1 8 CYS H 2.830 . 2.830 2.893 2.841 2.957 0.127 17 0 "[ . 1 . 2]" 1
29 1 4 SER H 1 5 ARG H 3.320 . 3.320 2.288 1.979 2.589 . 0 0 "[ . 1 . 2]" 1
30 1 10 ALA MB 1 11 ASN H 3.780 . 3.780 2.060 1.835 2.617 . 0 0 "[ . 1 . 2]" 1
31 1 11 ASN H 1 11 ASN QB 3.510 . 3.510 2.440 2.323 2.557 . 0 0 "[ . 1 . 2]" 1
32 1 10 ALA HA 1 11 ASN H 3.310 . 3.310 2.719 2.264 3.002 . 0 0 "[ . 1 . 2]" 1
33 1 11 ASN HA 1 12 ASN H 3.490 . 3.490 2.110 2.004 2.177 . 0 0 "[ . 1 . 2]" 1
34 1 12 ASN H 1 12 ASN HB3 3.710 . 3.710 2.627 2.440 2.765 . 0 0 "[ . 1 . 2]" 1
35 1 12 ASN H 1 12 ASN HB2 3.710 . 3.710 3.113 2.716 3.307 . 0 0 "[ . 1 . 2]" 1
36 1 14 ASP H 1 14 ASP HB3 3.850 . 3.850 3.636 3.602 3.675 . 0 0 "[ . 1 . 2]" 1
37 1 14 ASP H 1 14 ASP HB2 3.850 . 3.850 2.424 2.354 2.515 . 0 0 "[ . 1 . 2]" 1
38 1 14 ASP HB3 1 15 LEU H 4.600 . 4.600 4.122 3.934 4.213 . 0 0 "[ . 1 . 2]" 1
39 1 14 ASP HB2 1 15 LEU H 4.600 . 4.600 3.508 3.244 3.638 . 0 0 "[ . 1 . 2]" 1
40 1 14 ASP HA 1 15 LEU H 3.280 . 3.280 3.288 3.231 3.337 0.057 1 0 "[ . 1 . 2]" 1
41 1 15 LEU H 1 15 LEU QD . . 4.490 3.739 3.158 3.823 . 0 0 "[ . 1 . 2]" 1
42 1 15 LEU HA 1 16 CYS H 3.090 . 3.090 2.127 2.047 2.190 . 0 0 "[ . 1 . 2]" 1
43 1 16 CYS H 1 16 CYS HB3 4.170 . 4.170 3.750 3.700 3.798 . 0 0 "[ . 1 . 2]" 1
44 1 16 CYS H 1 16 CYS HB2 4.170 . 4.170 2.641 2.552 2.779 . 0 0 "[ . 1 . 2]" 1
45 1 11 ASN H 1 12 ASN H 3.990 . 3.990 3.954 3.830 4.052 0.062 14 0 "[ . 1 . 2]" 1
46 1 8 CYS H 1 9 ILE H 5.140 . 5.140 2.794 2.450 3.789 . 0 0 "[ . 1 . 2]" 1
47 1 3 CYS H 1 16 CYS H 4.990 . 4.990 2.818 2.620 3.085 . 0 0 "[ . 1 . 2]" 1
48 1 3 CYS H 1 15 LEU HA 4.450 . 4.450 3.041 2.722 3.819 . 0 0 "[ . 1 . 2]" 1
49 1 4 SER HB2 1 5 ARG H 4.740 . 4.740 4.124 3.883 4.372 . 0 0 "[ . 1 . 2]" 1
50 1 4 SER HB3 1 5 ARG H 4.740 . 4.740 4.383 4.062 4.571 . 0 0 "[ . 1 . 2]" 1
51 1 5 ARG H 1 6 PRO HD3 5.310 . 5.310 4.949 4.716 5.325 0.015 11 0 "[ . 1 . 2]" 1
52 1 5 ARG H 1 6 PRO HD2 5.310 . 5.310 4.971 4.698 5.167 . 0 0 "[ . 1 . 2]" 1
53 1 3 CYS HB3 1 5 ARG H 5.270 . 5.270 2.608 2.382 2.908 . 0 0 "[ . 1 . 2]" 1
54 1 3 CYS HB2 1 5 ARG H 5.270 . 5.270 3.695 3.274 4.165 . 0 0 "[ . 1 . 2]" 1
55 1 5 ARG H 1 15 LEU QD 5.500 . 5.500 4.247 3.695 6.118 0.618 16 1 "[ . 1 .+ 2]" 1
56 1 7 PRO HB3 1 8 CYS H 4.280 . 4.280 4.386 4.359 4.419 0.139 19 0 "[ . 1 . 2]" 1
57 1 7 PRO HB2 1 8 CYS H 4.280 . 4.280 4.157 3.900 4.243 . 0 0 "[ . 1 . 2]" 1
58 1 8 CYS HB3 1 10 ALA H 5.480 . 5.480 5.156 4.636 5.358 . 0 0 "[ . 1 . 2]" 1
59 1 8 CYS HB2 1 10 ALA H 5.480 . 5.480 5.304 5.098 5.543 0.063 9 0 "[ . 1 . 2]" 1
60 1 9 ILE HB 1 10 ALA H 3.810 . 3.810 3.568 2.444 3.938 0.128 20 0 "[ . 1 . 2]" 1
61 1 9 ILE MD 1 10 ALA H 5.460 . 5.460 4.354 2.183 4.965 . 0 0 "[ . 1 . 2]" 1
62 1 9 ILE MG 1 11 ASN H 4.640 . 4.640 6.745 5.329 7.474 2.834 5 20 [****+***-***********] 1
63 1 10 ALA HA 1 12 ASN H 5.190 . 5.190 4.970 4.839 5.164 . 0 0 "[ . 1 . 2]" 1
64 1 10 ALA MB 1 12 ASN H 5.010 . 5.010 4.260 3.969 4.527 . 0 0 "[ . 1 . 2]" 1
65 1 15 LEU QB 1 16 CYS H 3.880 . 3.880 3.887 3.455 3.966 0.086 16 0 "[ . 1 . 2]" 1
66 1 4 SER HA 1 16 CYS H 5.310 . 5.310 3.878 3.397 4.395 . 0 0 "[ . 1 . 2]" 1
67 1 13 PRO HA 1 15 LEU H 5.500 . 5.500 3.653 3.524 3.878 . 0 0 "[ . 1 . 2]" 1
68 1 14 ASP HA 1 16 CYS H 4.940 . 4.940 4.965 4.910 4.998 0.058 13 0 "[ . 1 . 2]" 1
69 1 2 CYS HA 1 16 CYS H 5.130 . 5.130 3.648 3.361 3.965 . 0 0 "[ . 1 . 2]" 1
70 1 15 LEU QD 1 16 CYS H . . 4.550 2.884 2.595 3.571 . 0 0 "[ . 1 . 2]" 1
71 1 2 CYS H 1 2 CYS QB 3.420 . 3.420 2.455 2.281 2.680 . 0 0 "[ . 1 . 2]" 1
72 1 2 CYS QB 1 3 CYS H 3.360 . 3.360 3.195 3.050 3.333 . 0 0 "[ . 1 . 2]" 1
73 1 2 CYS QB 1 16 CYS H 3.850 . 3.850 3.563 3.228 4.110 0.260 16 0 "[ . 1 . 2]" 1
74 1 3 CYS H 1 3 CYS QB 3.110 . 3.110 2.462 2.375 2.519 . 0 0 "[ . 1 . 2]" 1
75 1 3 CYS QB 1 4 SER H 4.000 . 4.000 3.312 3.172 3.402 . 0 0 "[ . 1 . 2]" 1
76 1 3 CYS QB 1 5 ARG H 4.390 . 4.390 2.557 2.337 2.855 . 0 0 "[ . 1 . 2]" 1
77 1 3 CYS QB 1 15 LEU HA 4.220 . 4.220 2.770 2.477 3.363 . 0 0 "[ . 1 . 2]" 1
78 1 4 SER QB 1 5 ARG H 4.120 . 4.120 3.777 3.552 3.968 . 0 0 "[ . 1 . 2]" 1
79 1 5 ARG H 1 5 ARG QB 3.640 . 3.640 3.014 2.652 3.224 . 0 0 "[ . 1 . 2]" 1
80 1 5 ARG H 1 6 PRO QD 4.460 . 4.460 4.398 4.348 4.432 . 0 0 "[ . 1 . 2]" 1
81 1 5 ARG QB 1 6 PRO QD 4.120 . 4.120 2.004 1.890 2.141 . 0 0 "[ . 1 . 2]" 1
82 1 5 ARG QG 1 6 PRO QD 4.760 . 4.760 3.493 3.159 4.012 . 0 0 "[ . 1 . 2]" 1
83 1 6 PRO QB 1 7 PRO HA 3.630 . 3.630 2.141 1.986 2.283 . 0 0 "[ . 1 . 2]" 1
84 1 6 PRO QB 1 8 CYS H 4.960 . 4.960 3.844 3.704 3.964 . 0 0 "[ . 1 . 2]" 1
85 1 7 PRO QB 1 8 CYS H 3.700 . 3.700 3.795 3.649 3.853 0.153 19 0 "[ . 1 . 2]" 1
86 1 8 CYS H 1 8 CYS QB 3.280 . 3.280 2.548 2.498 2.656 . 0 0 "[ . 1 . 2]" 1
87 1 8 CYS QB 1 9 ILE H 3.680 . 3.680 3.588 3.330 3.850 0.170 17 0 "[ . 1 . 2]" 1
88 1 8 CYS QB 1 10 ALA H 4.770 . 4.770 4.650 4.366 4.823 0.053 2 0 "[ . 1 . 2]" 1
89 1 9 ILE H 1 9 ILE QG 3.900 . 3.900 2.231 1.823 4.096 0.196 18 0 "[ . 1 . 2]" 1
90 1 9 ILE QG 1 10 ALA H 4.390 . 4.390 3.263 2.359 4.180 . 0 0 "[ . 1 . 2]" 1
91 1 11 ASN H 1 11 ASN QD 5.320 . 5.320 3.936 2.419 4.395 . 0 0 "[ . 1 . 2]" 1
92 1 12 ASN H 1 12 ASN QB 3.210 . 3.210 2.493 2.274 2.592 . 0 0 "[ . 1 . 2]" 1
93 1 12 ASN H 1 15 LEU QD 4.860 . 4.860 3.522 2.251 4.201 . 0 0 "[ . 1 . 2]" 1
94 1 12 ASN QB 1 12 ASN QD 3.090 . 3.090 2.145 2.082 2.211 . 0 0 "[ . 1 . 2]" 1
95 1 14 ASP H 1 14 ASP QB 3.250 . 3.250 2.390 2.324 2.474 . 0 0 "[ . 1 . 2]" 1
96 1 16 CYS H 1 16 CYS QB 3.370 . 3.370 2.590 2.509 2.714 . 0 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 6
_Distance_constraint_stats_list.Viol_count 18
_Distance_constraint_stats_list.Viol_total 8.116
_Distance_constraint_stats_list.Viol_max 0.109
_Distance_constraint_stats_list.Viol_rms 0.0125
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0034
_Distance_constraint_stats_list.Viol_average_violations_only 0.0225
_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 3 CYS 0.343 0.109 6 0 "[ . 1 . 2]"
1 12 ASN 0.062 0.033 1 0 "[ . 1 . 2]"
1 14 ASP 0.046 0.033 1 0 "[ . 1 . 2]"
1 15 LEU 0.017 0.010 19 0 "[ . 1 . 2]"
1 16 CYS 0.343 0.109 6 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 3 CYS O 1 16 CYS H 2.300 . 2.300 2.256 1.994 2.409 0.109 6 0 "[ . 1 . 2]" 2
2 1 3 CYS O 1 16 CYS N 3.300 . 3.300 3.170 2.912 3.316 0.016 6 0 "[ . 1 . 2]" 2
3 1 12 ASN OD1 1 14 ASP H 2.300 . 2.300 1.978 1.826 2.333 0.033 1 0 "[ . 1 . 2]" 2
4 1 12 ASN OD1 1 14 ASP N 3.300 . 3.300 2.903 2.766 3.312 0.012 1 0 "[ . 1 . 2]" 2
5 1 12 ASN O 1 15 LEU H 2.300 . 2.300 2.079 1.802 2.310 0.010 19 0 "[ . 1 . 2]" 2
6 1 12 ASN O 1 15 LEU N 3.300 . 3.300 3.020 2.743 3.262 . 0 0 "[ . 1 . 2]" 2
stop_
save_
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