Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
431375 | 2jqb RC | 15272 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2jqb
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 103
_Distance_constraint_stats_list.Viol_count 692
_Distance_constraint_stats_list.Viol_total 479.071
_Distance_constraint_stats_list.Viol_max 0.127
_Distance_constraint_stats_list.Viol_rms 0.0220
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0116
_Distance_constraint_stats_list.Viol_average_violations_only 0.0346
_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 ASP 0.099 0.099 11 0 "[ . 1 . 2]"
1 2 TRP 2.146 0.127 17 0 "[ . 1 . 2]"
1 3 GLU 2.417 0.127 17 0 "[ . 1 . 2]"
1 4 TYR 3.623 0.094 7 0 "[ . 1 . 2]"
1 5 HIS 2.673 0.094 7 0 "[ . 1 . 2]"
1 6 ALA 3.223 0.062 7 0 "[ . 1 . 2]"
1 7 HIS 6.942 0.102 10 0 "[ . 1 . 2]"
1 8 PRO 5.843 0.102 10 0 "[ . 1 . 2]"
1 9 LYS 1.938 0.089 9 0 "[ . 1 . 2]"
1 10 HYP 0.497 0.046 18 0 "[ . 1 . 2]"
1 11 ASN 1.482 0.058 8 0 "[ . 1 . 2]"
1 12 SER 1.469 0.058 8 0 "[ . 1 . 2]"
1 14 TRP 2.743 0.086 19 0 "[ . 1 . 2]"
1 15 THR 0.653 0.068 10 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 HIS H 1 5 HIS HA . . 3.050 2.989 2.983 2.993 . 0 0 "[ . 1 . 2]" 1
2 1 4 TYR HA 1 5 HIS H . . 2.520 2.491 2.458 2.537 0.017 13 0 "[ . 1 . 2]" 1
3 1 3 GLU HA 1 4 TYR H . . 2.460 2.251 2.186 2.433 . 0 0 "[ . 1 . 2]" 1
4 1 6 ALA HA 1 7 HIS H . . 2.520 2.516 2.457 2.540 0.020 16 0 "[ . 1 . 2]" 1
5 1 11 ASN HA 1 12 SER H . . 2.770 2.694 2.614 2.775 0.005 10 0 "[ . 1 . 2]" 1
6 1 7 HIS H 1 7 HIS HA . . 2.680 2.737 2.701 2.757 0.077 3 0 "[ . 1 . 2]" 1
7 1 8 PRO HA 1 9 LYS H . . 2.400 2.296 2.228 2.362 . 0 0 "[ . 1 . 2]" 1
8 1 11 ASN H 1 11 ASN HA . . 2.920 2.891 2.877 2.903 . 0 0 "[ . 1 . 2]" 1
9 1 2 TRP HA 1 3 GLU H . . 2.710 2.470 2.148 2.837 0.127 17 0 "[ . 1 . 2]" 1
10 1 10 HYP HB3 1 11 ASN H . . 3.480 3.503 3.451 3.526 0.046 18 0 "[ . 1 . 2]" 1
11 1 12 SER H 1 12 SER HB3 . . 2.620 2.627 2.596 2.650 0.030 11 0 "[ . 1 . 2]" 1
12 1 12 SER H 1 12 SER HB2 . . 2.740 2.275 2.200 2.325 . 0 0 "[ . 1 . 2]" 1
13 1 2 TRP QB 1 3 GLU H . . 4.800 3.842 2.090 4.081 . 0 0 "[ . 1 . 2]" 1
14 1 14 TRP H 1 14 TRP HB2 . . 3.170 2.347 2.309 2.402 . 0 0 "[ . 1 . 2]" 1
15 1 12 SER HA 1 14 TRP H . . 3.830 3.616 3.475 3.714 . 0 0 "[ . 1 . 2]" 1
16 1 4 TYR HB2 1 5 HIS H . . 3.760 3.758 3.701 3.772 0.012 3 0 "[ . 1 . 2]" 1
17 1 4 TYR HB3 1 5 HIS H . . 2.550 2.626 2.611 2.644 0.094 7 0 "[ . 1 . 2]" 1
18 1 4 TYR H 1 4 TYR HB2 . . 2.490 2.344 2.170 2.513 0.023 20 0 "[ . 1 . 2]" 1
19 1 3 GLU H 1 3 GLU HB2 . . 2.550 2.516 2.191 2.581 0.031 10 0 "[ . 1 . 2]" 1
20 1 3 GLU HA 1 3 GLU HB3 . . 2.950 3.010 2.968 3.014 0.064 20 0 "[ . 1 . 2]" 1
21 1 3 GLU HA 1 3 GLU HB2 . . 2.740 2.496 2.453 2.752 0.012 3 0 "[ . 1 . 2]" 1
22 1 1 ASP HA 1 2 TRP H . . 3.360 2.407 2.178 3.459 0.099 11 0 "[ . 1 . 2]" 1
23 1 14 TRP HA 1 15 THR H . . 3.300 3.332 3.310 3.368 0.068 10 0 "[ . 1 . 2]" 1
24 1 14 TRP HB3 1 15 THR H . . 4.540 4.255 4.113 4.334 . 0 0 "[ . 1 . 2]" 1
25 1 14 TRP HB2 1 15 THR H . . 4.140 3.564 3.340 3.717 . 0 0 "[ . 1 . 2]" 1
26 1 11 ASN QB 1 12 SER H . . 4.000 4.044 3.982 4.058 0.058 8 0 "[ . 1 . 2]" 1
27 1 6 ALA H 1 7 HIS H . . 3.420 3.454 3.434 3.482 0.062 7 0 "[ . 1 . 2]" 1
28 1 5 HIS H 1 6 ALA H . . 4.570 2.347 2.310 2.391 . 0 0 "[ . 1 . 2]" 1
29 1 14 TRP H 1 15 THR H . . 3.640 2.369 2.170 2.580 . 0 0 "[ . 1 . 2]" 1
30 1 10 HYP HA 1 10 HYP HB3 . . 3.610 2.299 2.288 2.319 . 0 0 "[ . 1 . 2]" 1
31 1 12 SER HA 1 12 SER HB2 . . 3.140 2.560 2.542 2.586 . 0 0 "[ . 1 . 2]" 1
32 1 5 HIS HA 1 5 HIS HB2 . . 2.800 2.810 2.805 2.818 0.018 11 0 "[ . 1 . 2]" 1
33 1 5 HIS HA 1 5 HIS HB3 . . 3.020 2.953 2.942 2.964 . 0 0 "[ . 1 . 2]" 1
34 1 4 TYR HA 1 4 TYR HB3 . . 2.860 2.911 2.901 2.925 0.065 13 0 "[ . 1 . 2]" 1
35 1 4 TYR HA 1 4 TYR HB2 . . 2.740 2.748 2.704 2.762 0.022 3 0 "[ . 1 . 2]" 1
36 1 7 HIS H 1 7 HIS HB2 . . 3.450 3.501 3.486 3.517 0.067 10 0 "[ . 1 . 2]" 1
37 1 5 HIS HA 1 6 ALA H . . 3.610 3.581 3.571 3.590 . 0 0 "[ . 1 . 2]" 1
38 1 12 SER H 1 12 SER HA . . 2.800 2.814 2.801 2.828 0.028 15 0 "[ . 1 . 2]" 1
39 1 15 THR H 1 15 THR HB . . 4.200 3.283 2.510 3.777 . 0 0 "[ . 1 . 2]" 1
40 1 14 TRP HA 1 14 TRP HB3 . . 3.050 2.495 2.473 2.517 . 0 0 "[ . 1 . 2]" 1
41 1 7 HIS H 1 7 HIS HB3 . . 3.080 2.812 2.696 2.911 . 0 0 "[ . 1 . 2]" 1
42 1 4 TYR H 1 4 TYR HB3 . . 2.990 2.989 2.889 3.014 0.024 3 0 "[ . 1 . 2]" 1
43 1 5 HIS HB3 1 6 ALA H . . 3.670 2.247 2.192 2.303 . 0 0 "[ . 1 . 2]" 1
44 1 5 HIS H 1 5 HIS HB3 . . 3.140 3.144 3.119 3.156 0.016 13 0 "[ . 1 . 2]" 1
45 1 5 HIS H 1 5 HIS HB2 . . 3.330 2.498 2.426 2.586 . 0 0 "[ . 1 . 2]" 1
46 1 5 HIS HB2 1 6 ALA H . . 3.000 3.038 3.030 3.046 0.046 8 0 "[ . 1 . 2]" 1
47 1 14 TRP H 1 14 TRP HB3 . . 3.500 3.561 3.542 3.586 0.086 19 0 "[ . 1 . 2]" 1
48 1 8 PRO HA 1 8 PRO HB3 . . 2.800 2.308 2.295 2.314 . 0 0 "[ . 1 . 2]" 1
49 1 8 PRO HA 1 9 LYS HB2 . . 4.170 4.191 4.170 4.208 0.038 19 0 "[ . 1 . 2]" 1
50 1 9 LYS HA 1 9 LYS HB3 . . 3.110 2.661 2.590 2.701 . 0 0 "[ . 1 . 2]" 1
51 1 9 LYS HA 1 9 LYS HB2 . . 3.140 3.027 3.015 3.040 . 0 0 "[ . 1 . 2]" 1
52 1 10 HYP HB2 1 11 ASN H . . 3.480 2.090 1.906 2.186 . 0 0 "[ . 1 . 2]" 1
53 1 8 PRO HB3 1 9 LYS H . . 3.550 3.559 3.492 3.571 0.021 13 0 "[ . 1 . 2]" 1
54 1 8 PRO HB2 1 9 LYS H . . 3.420 2.833 2.760 2.942 . 0 0 "[ . 1 . 2]" 1
55 1 9 LYS H 1 9 LYS HB3 . . 3.360 3.424 3.387 3.449 0.089 9 0 "[ . 1 . 2]" 1
56 1 9 LYS H 1 9 LYS HB2 . . 3.080 2.148 2.074 2.210 . 0 0 "[ . 1 . 2]" 1
57 1 9 LYS HB3 1 11 ASN H . . 5.130 4.801 4.582 5.138 0.008 1 0 "[ . 1 . 2]" 1
58 1 3 GLU H 1 3 GLU HB3 . . 3.330 2.526 2.441 3.003 . 0 0 "[ . 1 . 2]" 1
59 1 2 TRP H 1 3 GLU H . . 4.350 3.690 2.104 4.380 0.030 11 0 "[ . 1 . 2]" 1
60 1 11 ASN H 1 12 SER H . . 3.390 3.369 3.310 3.410 0.020 14 0 "[ . 1 . 2]" 1
61 1 1 ASP HB3 1 2 TRP H . . 4.480 3.045 1.965 4.282 . 0 0 "[ . 1 . 2]" 1
62 1 1 ASP HB2 1 2 TRP H . . 4.660 3.695 2.252 4.189 . 0 0 "[ . 1 . 2]" 1
63 1 4 TYR HA 1 6 ALA H . . 4.790 4.809 4.802 4.821 0.031 8 0 "[ . 1 . 2]" 1
64 1 8 PRO HB3 1 8 PRO HD2 . . 4.100 3.846 3.830 3.859 . 0 0 "[ . 1 . 2]" 1
65 1 7 HIS H 1 8 PRO HD2 . . 5.070 4.756 4.687 4.815 . 0 0 "[ . 1 . 2]" 1
66 1 14 TRP HA 1 14 TRP HE3 . . 3.890 3.727 3.518 3.891 0.001 11 0 "[ . 1 . 2]" 1
67 1 2 TRP HA 1 2 TRP HE3 . . 4.350 4.397 4.344 4.419 0.069 19 0 "[ . 1 . 2]" 1
68 1 5 HIS H 1 5 HIS HD2 . . 4.910 4.546 4.440 4.643 . 0 0 "[ . 1 . 2]" 1
69 1 5 HIS HA 1 5 HIS HD2 . . 5.000 3.172 3.110 3.415 . 0 0 "[ . 1 . 2]" 1
70 1 4 TYR HA 1 5 HIS HD2 . . 5.500 5.132 5.009 5.258 . 0 0 "[ . 1 . 2]" 1
71 1 2 TRP HE3 1 3 GLU HA . . 4.760 4.480 4.266 4.665 . 0 0 "[ . 1 . 2]" 1
72 1 7 HIS H 1 7 HIS HD2 . . 5.500 3.556 3.264 4.165 . 0 0 "[ . 1 . 2]" 1
73 1 14 TRP H 1 14 TRP HD1 . . 4.970 2.476 2.398 2.613 . 0 0 "[ . 1 . 2]" 1
74 1 2 TRP HD1 1 3 GLU H . . 5.500 4.973 4.249 5.311 . 0 0 "[ . 1 . 2]" 1
75 1 7 HIS H 1 8 PRO HD3 . . 5.500 4.975 4.952 5.010 . 0 0 "[ . 1 . 2]" 1
76 1 7 HIS HB3 1 8 PRO HD3 . . 4.100 3.862 3.713 4.007 . 0 0 "[ . 1 . 2]" 1
77 1 7 HIS HB2 1 8 PRO HD3 . . 3.390 3.463 3.453 3.470 0.080 9 0 "[ . 1 . 2]" 1
78 1 7 HIS HB2 1 8 PRO HD2 . . 5.500 2.076 2.023 2.116 . 0 0 "[ . 1 . 2]" 1
79 1 7 HIS HB3 1 8 PRO HD2 . . 2.850 2.927 2.904 2.952 0.102 10 0 "[ . 1 . 2]" 1
80 1 7 HIS HB2 1 7 HIS HD2 . . 4.010 3.358 2.747 3.645 . 0 0 "[ . 1 . 2]" 1
81 1 8 PRO HB2 1 8 PRO HD3 . . 3.850 3.886 3.879 3.892 0.042 16 0 "[ . 1 . 2]" 1
82 1 8 PRO HB2 1 8 PRO HD2 . . 4.000 4.060 4.056 4.063 0.063 10 0 "[ . 1 . 2]" 1
83 1 8 PRO HB3 1 8 PRO HD3 . . 3.240 2.899 2.873 2.916 . 0 0 "[ . 1 . 2]" 1
84 1 7 HIS HA 1 8 PRO QG . . 6.390 4.098 4.066 4.124 . 0 0 "[ . 1 . 2]" 1
85 1 10 HYP HG 1 11 ASN H . . 4.420 1.946 1.840 2.250 . 0 0 "[ . 1 . 2]" 1
86 1 8 PRO QG 1 9 LYS H . . 5.770 4.301 4.244 4.385 . 0 0 "[ . 1 . 2]" 1
87 1 14 TRP H 1 14 TRP HE3 . . 5.550 5.594 5.579 5.602 0.052 7 0 "[ . 1 . 2]" 1
88 1 7 HIS HA 1 8 PRO HD3 . . 3.110 2.305 2.273 2.356 . 0 0 "[ . 1 . 2]" 1
89 1 7 HIS HA 1 8 PRO HD2 . . 3.170 2.529 2.439 2.624 . 0 0 "[ . 1 . 2]" 1
90 1 2 TRP HZ3 1 4 TYR H . . 5.500 5.283 4.845 5.526 0.026 11 0 "[ . 1 . 2]" 1
91 1 10 HYP HB2 1 10 HYP HG . . 2.400 2.392 2.377 2.405 0.005 7 0 "[ . 1 . 2]" 1
92 1 6 ALA HA 1 7 HIS HD2 . . 5.500 5.507 5.503 5.513 0.013 8 0 "[ . 1 . 2]" 1
93 1 5 HIS HA 1 5 HIS HE1 . . 5.500 5.119 5.019 5.156 . 0 0 "[ . 1 . 2]" 1
94 1 6 ALA HA 1 7 HIS HE1 . . 4.790 4.815 4.811 4.818 0.028 10 0 "[ . 1 . 2]" 1
95 1 5 HIS HB3 1 5 HIS HE1 . . 5.500 4.857 4.853 4.880 . 0 0 "[ . 1 . 2]" 1
96 1 6 ALA MB 1 7 HIS H . . 4.940 3.733 3.713 3.741 . 0 0 "[ . 1 . 2]" 1
97 1 6 ALA MB 1 7 HIS HD2 . . 6.520 6.279 6.184 6.361 . 0 0 "[ . 1 . 2]" 1
98 1 5 HIS HA 1 6 ALA MB . . 5.960 4.951 4.911 4.979 . 0 0 "[ . 1 . 2]" 1
99 1 6 ALA MB 1 8 PRO HD2 . . 6.520 6.534 6.530 6.540 0.020 3 0 "[ . 1 . 2]" 1
100 1 6 ALA MB 1 8 PRO HD3 . . 6.520 5.869 5.818 5.962 . 0 0 "[ . 1 . 2]" 1
101 1 6 ALA MB 1 7 HIS HB3 . . 5.750 5.760 5.736 5.774 0.024 3 0 "[ . 1 . 2]" 1
102 1 6 ALA MB 1 7 HIS HB2 . . 6.520 6.165 6.148 6.175 . 0 0 "[ . 1 . 2]" 1
103 1 11 ASN HD22 1 15 THR MG . . 6.490 5.367 4.192 6.492 0.002 10 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 4
_Distance_constraint_stats_list.Viol_count 46
_Distance_constraint_stats_list.Viol_total 29.870
_Distance_constraint_stats_list.Viol_max 0.072
_Distance_constraint_stats_list.Viol_rms 0.0244
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0187
_Distance_constraint_stats_list.Viol_average_violations_only 0.0325
_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 11 ASN 1.372 0.072 11 0 "[ . 1 . 2]"
1 12 SER 0.122 0.061 11 0 "[ . 1 . 2]"
1 14 TRP 1.372 0.072 11 0 "[ . 1 . 2]"
1 15 THR 0.122 0.061 11 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 11 ASN O 1 14 TRP H . . 2.200 2.256 2.235 2.272 0.072 11 0 "[ . 1 . 2]" 2
2 1 11 ASN O 1 14 TRP N . . 3.200 3.211 3.183 3.235 0.035 12 0 "[ . 1 . 2]" 2
3 1 12 SER O 1 15 THR H . . 2.200 2.167 2.061 2.261 0.061 11 0 "[ . 1 . 2]" 2
4 1 12 SER O 1 15 THR N . . 3.200 3.131 3.054 3.202 0.002 2 0 "[ . 1 . 2]" 2
stop_
save_