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 |
|
|
400655 |
1v50   |
6018 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1v50
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 130
_Distance_constraint_stats_list.Viol_count 29
_Distance_constraint_stats_list.Viol_total 3.090
_Distance_constraint_stats_list.Viol_max 0.465
_Distance_constraint_stats_list.Viol_rms 0.0817
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0238
_Distance_constraint_stats_list.Viol_average_violations_only 0.1065
_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 3 LYS 0.000 0.000 . 0 "[ ]"
1 4 ILE 1.961 0.465 1 0 "[ ]"
1 5 SER 0.843 0.434 1 0 "[ ]"
1 6 SER 0.020 0.020 1 0 "[ ]"
1 7 PRO 0.000 0.000 . 0 "[ ]"
1 8 THR 0.183 0.165 1 0 "[ ]"
1 9 GLU 0.183 0.165 1 0 "[ ]"
1 11 GLU 0.006 0.006 1 0 "[ ]"
1 12 ARG 0.095 0.083 1 0 "[ ]"
1 13 CYS 0.083 0.065 1 0 "[ ]"
1 14 ILE 0.170 0.076 1 0 "[ ]"
1 15 GLU 0.431 0.390 1 0 "[ ]"
1 16 SER 0.109 0.065 1 0 "[ ]"
1 17 LEU 0.038 0.027 1 0 "[ ]"
1 18 ILE 0.475 0.390 1 0 "[ ]"
1 19 ALA 0.000 0.000 . 0 "[ ]"
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 LYS H 1 3 LYS HB3 3.340 2.590 4.090 3.488 3.488 3.488 . 0 0 "[ ]" 1
2 1 3 LYS H 1 3 LYS QG 3.280 2.450 4.110 3.313 3.313 3.313 . 0 0 "[ ]" 1
3 1 3 LYS HA 1 4 ILE H 2.760 2.190 3.340 2.901 2.901 2.901 . 0 0 "[ ]" 1
4 1 3 LYS HB2 1 4 ILE H 3.720 2.810 4.640 4.527 4.527 4.527 . 0 0 "[ ]" 1
5 1 4 ILE H 1 4 ILE HA 3.120 2.440 3.790 2.846 2.846 2.846 . 0 0 "[ ]" 1
6 1 4 ILE H 1 4 ILE HB 2.870 2.270 3.470 2.174 2.174 2.174 0.096 1 0 "[ ]" 1
7 1 4 ILE H 1 4 ILE MD 4.200 2.910 5.490 3.764 3.764 3.764 . 0 0 "[ ]" 1
8 1 4 ILE H 1 4 ILE HG12 3.240 2.520 3.950 4.399 4.399 4.399 0.449 1 0 "[ ]" 1
9 1 4 ILE H 1 4 ILE HG13 3.360 2.600 4.120 4.318 4.318 4.318 0.198 1 0 "[ ]" 1
10 1 4 ILE H 1 4 ILE MG 3.620 2.600 4.630 2.135 2.135 2.135 0.465 1 0 "[ ]" 1
11 1 4 ILE HA 1 4 ILE HB 2.600 2.100 3.100 2.556 2.556 2.556 . 0 0 "[ ]" 1
12 1 4 ILE HA 1 4 ILE HG12 3.170 2.550 3.780 3.638 3.638 3.638 . 0 0 "[ ]" 1
13 1 4 ILE HA 1 5 SER H 2.660 2.110 3.200 3.451 3.451 3.451 0.251 1 0 "[ ]" 1
14 1 4 ILE HB 1 5 SER H 3.120 2.440 3.790 3.859 3.859 3.859 0.069 1 0 "[ ]" 1
15 1 4 ILE HG13 1 5 SER H 3.800 2.840 4.760 4.288 4.288 4.288 . 0 0 "[ ]" 1
16 1 4 ILE MG 1 5 SER H 3.620 2.600 4.630 2.166 2.166 2.166 0.434 1 0 "[ ]" 1
17 1 5 SER H 1 5 SER HB2 3.460 2.660 4.260 3.130 3.130 3.130 . 0 0 "[ ]" 1
18 1 5 SER H 1 5 SER HB3 3.440 2.650 4.230 4.009 4.009 4.009 . 0 0 "[ ]" 1
19 1 5 SER H 1 6 SER H 3.070 2.410 3.730 3.750 3.750 3.750 0.020 1 0 "[ ]" 1
20 1 5 SER HA 1 5 SER HB2 2.370 . 2.820 2.819 2.819 2.819 . 0 0 "[ ]" 1
21 1 5 SER HA 1 5 SER HB3 2.370 . 2.820 2.889 2.889 2.889 0.069 1 0 "[ ]" 1
22 1 5 SER HA 1 6 SER H 3.580 2.730 4.420 3.599 3.599 3.599 . 0 0 "[ ]" 1
23 1 6 SER HA 1 6 SER QB 2.560 . 3.160 2.465 2.465 2.465 . 0 0 "[ ]" 1
24 1 6 SER HA 1 7 PRO QD 2.230 . 2.770 2.051 2.051 2.051 . 0 0 "[ ]" 1
25 1 7 PRO HB2 1 8 THR H 3.560 2.720 4.400 4.256 4.256 4.256 . 0 0 "[ ]" 1
26 1 7 PRO QG 1 8 THR H 3.500 2.590 4.410 3.960 3.960 3.960 . 0 0 "[ ]" 1
27 1 8 THR H 1 8 THR MG 3.010 2.190 3.840 2.746 2.746 2.746 . 0 0 "[ ]" 1
28 1 8 THR H 1 9 GLU H 3.340 2.590 4.090 4.108 4.108 4.108 0.018 1 0 "[ ]" 1
29 1 8 THR HA 1 8 THR HB 2.260 . 2.690 2.636 2.636 2.636 . 0 0 "[ ]" 1
30 1 8 THR HA 1 9 GLU H 3.280 2.550 4.010 2.385 2.385 2.385 0.165 1 0 "[ ]" 1
31 1 8 THR HB 1 8 THR MG 2.520 . 3.190 2.120 2.120 2.120 . 0 0 "[ ]" 1
32 1 8 THR MG 1 9 GLU H 3.790 2.710 4.870 4.128 4.128 4.128 . 0 0 "[ ]" 1
33 1 9 GLU H 1 9 GLU HA 3.040 2.390 3.700 2.906 2.906 2.906 . 0 0 "[ ]" 1
34 1 9 GLU H 1 9 GLU QB 2.740 2.060 3.420 2.134 2.134 2.134 . 0 0 "[ ]" 1
35 1 9 GLU H 1 9 GLU QG 3.130 2.350 3.910 2.838 2.838 2.838 . 0 0 "[ ]" 1
36 1 9 GLU HA 1 9 GLU QB 2.460 . 3.040 2.467 2.467 2.467 . 0 0 "[ ]" 1
37 1 9 GLU HA 1 9 GLU QG 2.790 2.140 3.450 2.172 2.172 2.172 . 0 0 "[ ]" 1
38 1 9 GLU HA 1 12 ARG QB 2.520 . 3.120 2.807 2.807 2.807 . 0 0 "[ ]" 1
39 1 11 GLU H 1 11 GLU HA 2.730 2.170 3.290 2.885 2.885 2.885 . 0 0 "[ ]" 1
40 1 11 GLU H 1 11 GLU QB 2.940 2.210 3.670 2.373 2.373 2.373 . 0 0 "[ ]" 1
41 1 11 GLU H 1 11 GLU HG2 3.310 2.570 4.050 2.806 2.806 2.806 . 0 0 "[ ]" 1
42 1 11 GLU H 1 11 GLU HG3 3.100 2.430 3.770 2.424 2.424 2.424 0.006 1 0 "[ ]" 1
43 1 11 GLU HA 1 14 ILE H 3.200 2.500 3.900 3.840 3.840 3.840 . 0 0 "[ ]" 1
44 1 11 GLU HA 1 14 ILE HB 2.730 2.210 3.250 2.754 2.754 2.754 . 0 0 "[ ]" 1
45 1 11 GLU HA 1 14 ILE HG13 3.710 2.950 4.470 3.896 3.896 3.896 . 0 0 "[ ]" 1
46 1 12 ARG H 1 12 ARG HA 2.920 2.300 3.530 2.939 2.939 2.939 . 0 0 "[ ]" 1
47 1 12 ARG H 1 12 ARG QB 2.720 2.050 3.400 2.113 2.113 2.113 . 0 0 "[ ]" 1
48 1 12 ARG H 1 12 ARG QD 4.200 2.950 5.450 4.348 4.348 4.348 . 0 0 "[ ]" 1
49 1 12 ARG H 1 12 ARG HG2 3.310 2.570 4.060 2.917 2.917 2.917 . 0 0 "[ ]" 1
50 1 12 ARG H 1 12 ARG HG3 2.910 2.290 3.520 3.483 3.483 3.483 . 0 0 "[ ]" 1
51 1 12 ARG H 1 13 CYS H 2.330 . 2.800 2.454 2.454 2.454 . 0 0 "[ ]" 1
52 1 12 ARG HA 1 12 ARG QD 3.150 2.420 3.880 2.497 2.497 2.497 . 0 0 "[ ]" 1
53 1 12 ARG HA 1 12 ARG HG2 2.840 2.300 3.380 2.338 2.338 2.338 . 0 0 "[ ]" 1
54 1 12 ARG HA 1 12 ARG HG3 2.940 2.380 3.500 3.583 3.583 3.583 0.083 1 0 "[ ]" 1
55 1 12 ARG HA 1 13 CYS H 2.960 2.340 3.580 3.583 3.583 3.583 0.003 1 0 "[ ]" 1
56 1 12 ARG HA 1 15 GLU H 4.000 2.930 5.080 3.753 3.753 3.753 . 0 0 "[ ]" 1
57 1 12 ARG HA 1 15 GLU QB 2.520 . 3.120 2.806 2.806 2.806 . 0 0 "[ ]" 1
58 1 12 ARG QB 1 12 ARG QD 2.870 2.080 3.650 2.120 2.120 2.120 . 0 0 "[ ]" 1
59 1 12 ARG QB 1 12 ARG HE 3.750 2.750 4.750 4.027 4.027 4.027 . 0 0 "[ ]" 1
60 1 12 ARG QB 1 13 CYS H 2.500 . 3.120 2.511 2.511 2.511 . 0 0 "[ ]" 1
61 1 12 ARG HE 1 12 ARG HG2 3.930 2.900 4.960 3.491 3.491 3.491 . 0 0 "[ ]" 1
62 1 12 ARG HE 1 12 ARG HG3 3.770 2.830 4.710 2.821 2.821 2.821 0.009 1 0 "[ ]" 1
63 1 13 CYS H 1 13 CYS HA 2.920 2.300 3.530 2.897 2.897 2.897 . 0 0 "[ ]" 1
64 1 13 CYS H 1 13 CYS HB2 2.870 2.260 3.470 2.299 2.299 2.299 . 0 0 "[ ]" 1
65 1 13 CYS H 1 13 CYS HB3 2.670 2.120 3.220 2.617 2.617 2.617 . 0 0 "[ ]" 1
66 1 13 CYS HA 1 16 SER H 3.910 2.890 4.920 3.359 3.359 3.359 . 0 0 "[ ]" 1
67 1 13 CYS HA 1 16 SER HB2 3.190 2.570 3.810 3.875 3.875 3.875 0.065 1 0 "[ ]" 1
68 1 13 CYS HA 1 16 SER HB3 3.190 2.570 3.810 2.555 2.555 2.555 0.015 1 0 "[ ]" 1
69 1 14 ILE H 1 14 ILE HA 2.580 2.040 3.120 2.854 2.854 2.854 . 0 0 "[ ]" 1
70 1 14 ILE H 1 14 ILE HB 2.350 . 2.830 2.077 2.077 2.077 . 0 0 "[ ]" 1
71 1 14 ILE H 1 14 ILE MD 3.710 2.660 4.760 3.849 3.849 3.849 . 0 0 "[ ]" 1
72 1 14 ILE H 1 14 ILE HG12 2.970 2.340 3.610 2.491 2.491 2.491 . 0 0 "[ ]" 1
73 1 14 ILE H 1 14 ILE HG13 2.730 2.170 3.290 3.366 3.366 3.366 0.076 1 0 "[ ]" 1
74 1 14 ILE H 1 14 ILE MG 3.130 2.280 3.990 3.570 3.570 3.570 . 0 0 "[ ]" 1
75 1 14 ILE H 1 15 GLU H 2.660 2.110 3.200 2.696 2.696 2.696 . 0 0 "[ ]" 1
76 1 14 ILE HA 1 14 ILE HB 2.630 2.130 3.130 3.012 3.012 3.012 . 0 0 "[ ]" 1
77 1 14 ILE HA 1 14 ILE MD 2.990 2.220 3.760 2.153 2.153 2.153 0.067 1 0 "[ ]" 1
78 1 14 ILE HA 1 14 ILE HG12 2.940 2.380 3.500 2.512 2.512 2.512 . 0 0 "[ ]" 1
79 1 14 ILE HA 1 14 ILE HG13 3.050 2.460 3.640 3.632 3.632 3.632 . 0 0 "[ ]" 1
80 1 14 ILE HA 1 14 ILE MG 2.770 2.040 3.500 2.556 2.556 2.556 . 0 0 "[ ]" 1
81 1 14 ILE HA 1 15 GLU H 3.050 2.400 3.710 3.589 3.589 3.589 . 0 0 "[ ]" 1
82 1 14 ILE HA 1 17 LEU H 3.440 2.650 4.230 3.663 3.663 3.663 . 0 0 "[ ]" 1
83 1 14 ILE HA 1 17 LEU HG 3.420 2.750 4.090 4.117 4.117 4.117 0.027 1 0 "[ ]" 1
84 1 14 ILE HB 1 15 GLU H 2.920 2.300 3.540 2.562 2.562 2.562 . 0 0 "[ ]" 1
85 1 14 ILE HG12 1 15 GLU H 4.290 3.030 5.550 4.543 4.543 4.543 . 0 0 "[ ]" 1
86 1 14 ILE HG13 1 15 GLU H 4.090 2.970 5.210 4.854 4.854 4.854 . 0 0 "[ ]" 1
87 1 14 ILE MG 1 15 GLU H 3.410 2.470 4.350 2.898 2.898 2.898 . 0 0 "[ ]" 1
88 1 15 GLU H 1 15 GLU HA 2.760 2.190 3.330 2.895 2.895 2.895 . 0 0 "[ ]" 1
89 1 15 GLU H 1 15 GLU QB 2.670 . 3.340 2.071 2.071 2.071 . 0 0 "[ ]" 1
90 1 15 GLU H 1 15 GLU HG2 3.580 2.730 4.420 2.870 2.870 2.870 . 0 0 "[ ]" 1
91 1 15 GLU H 1 15 GLU HG3 3.330 2.580 4.080 3.641 3.641 3.641 . 0 0 "[ ]" 1
92 1 15 GLU H 1 16 SER H 2.880 2.280 3.490 2.604 2.604 2.604 . 0 0 "[ ]" 1
93 1 15 GLU HA 1 18 ILE H 3.650 2.770 4.530 3.122 3.122 3.122 . 0 0 "[ ]" 1
94 1 15 GLU HA 1 18 ILE MD 3.150 2.340 3.960 1.950 1.950 1.950 0.390 1 0 "[ ]" 1
95 1 15 GLU HA 1 18 ILE HG12 3.540 2.830 4.250 4.272 4.272 4.272 0.022 1 0 "[ ]" 1
96 1 15 GLU HA 1 18 ILE HG13 2.820 2.280 3.360 3.379 3.379 3.379 0.019 1 0 "[ ]" 1
97 1 15 GLU HA 1 18 ILE MG 3.130 2.330 3.930 3.314 3.314 3.314 . 0 0 "[ ]" 1
98 1 15 GLU QB 1 16 SER H 3.150 2.360 3.940 2.789 2.789 2.789 . 0 0 "[ ]" 1
99 1 16 SER H 1 16 SER HA 3.220 2.510 3.930 2.864 2.864 2.864 . 0 0 "[ ]" 1
100 1 16 SER H 1 16 SER HB2 3.260 2.540 3.980 3.454 3.454 3.454 . 0 0 "[ ]" 1
101 1 16 SER HA 1 16 SER HB2 2.310 . 2.750 2.324 2.324 2.324 . 0 0 "[ ]" 1
102 1 16 SER HA 1 16 SER HB3 2.230 . 2.650 2.679 2.679 2.679 0.029 1 0 "[ ]" 1
103 1 16 SER HA 1 19 ALA MB 2.770 2.040 3.500 2.923 2.923 2.923 . 0 0 "[ ]" 1
104 1 16 SER HB3 1 17 LEU H 3.500 2.690 4.310 3.557 3.557 3.557 . 0 0 "[ ]" 1
105 1 17 LEU H 1 17 LEU HA 2.940 2.320 3.560 2.927 2.927 2.927 . 0 0 "[ ]" 1
106 1 17 LEU H 1 17 LEU HB2 2.700 2.140 3.260 2.339 2.339 2.339 . 0 0 "[ ]" 1
107 1 17 LEU H 1 17 LEU HB3 3.190 2.490 3.890 3.550 3.550 3.550 . 0 0 "[ ]" 1
108 1 17 LEU H 1 17 LEU MD1 3.680 2.640 4.720 3.215 3.215 3.215 . 0 0 "[ ]" 1
109 1 17 LEU H 1 17 LEU MD2 3.810 2.720 4.900 3.655 3.655 3.655 . 0 0 "[ ]" 1
110 1 17 LEU H 1 17 LEU HG 2.850 2.250 3.450 2.249 2.249 2.249 0.001 1 0 "[ ]" 1
111 1 17 LEU H 1 18 ILE H 2.560 2.040 3.080 2.440 2.440 2.440 . 0 0 "[ ]" 1
112 1 17 LEU HA 1 17 LEU HB2 2.890 2.340 3.440 3.042 3.042 3.042 . 0 0 "[ ]" 1
113 1 17 LEU HA 1 17 LEU HB3 2.570 2.080 3.060 2.513 2.513 2.513 . 0 0 "[ ]" 1
114 1 17 LEU HA 1 17 LEU MD2 2.600 . 3.290 2.095 2.095 2.095 . 0 0 "[ ]" 1
115 1 17 LEU HA 1 17 LEU HG 2.710 2.190 3.230 2.803 2.803 2.803 . 0 0 "[ ]" 1
116 1 17 LEU HA 1 18 ILE H 3.420 2.640 4.210 3.553 3.553 3.553 . 0 0 "[ ]" 1
117 1 17 LEU HB2 1 18 ILE H 3.380 2.610 4.140 2.600 2.600 2.600 0.010 1 0 "[ ]" 1
118 1 17 LEU HB3 1 18 ILE H 3.710 2.800 4.620 3.667 3.667 3.667 . 0 0 "[ ]" 1
119 1 18 ILE H 1 18 ILE HA 2.600 2.060 3.140 2.865 2.865 2.865 . 0 0 "[ ]" 1
120 1 18 ILE H 1 18 ILE HB 2.840 2.250 3.440 2.239 2.239 2.239 0.011 1 0 "[ ]" 1
121 1 18 ILE H 1 18 ILE MD 3.780 2.700 4.860 3.321 3.321 3.321 . 0 0 "[ ]" 1
122 1 18 ILE H 1 18 ILE HG12 3.100 2.430 3.770 3.654 3.654 3.654 . 0 0 "[ ]" 1
123 1 18 ILE H 1 18 ILE HG13 2.920 2.300 3.530 2.299 2.299 2.299 0.001 1 0 "[ ]" 1
124 1 18 ILE HA 1 18 ILE HB 2.530 2.050 3.010 3.031 3.031 3.031 0.021 1 0 "[ ]" 1
125 1 18 ILE HA 1 18 ILE HG12 3.080 2.480 3.670 2.540 2.540 2.540 . 0 0 "[ ]" 1
126 1 18 ILE HA 1 18 ILE HG13 3.190 2.570 3.810 2.734 2.734 2.734 . 0 0 "[ ]" 1
127 1 18 ILE HA 1 18 ILE MG 2.520 . 3.190 2.521 2.521 2.521 . 0 0 "[ ]" 1
128 1 18 ILE MG 1 19 ALA H 3.130 2.280 3.990 3.119 3.119 3.119 . 0 0 "[ ]" 1
129 1 19 ALA H 1 19 ALA HA 2.970 2.340 3.610 2.914 2.914 2.914 . 0 0 "[ ]" 1
130 1 19 ALA H 1 19 ALA MB 2.900 2.110 3.690 2.120 2.120 2.120 . 0 0 "[ ]" 1
stop_
save_
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