NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
554930 |
2m1f   |
18861 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2m1f
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 97
_Distance_constraint_stats_list.Viol_count 383
_Distance_constraint_stats_list.Viol_total 2717.185
_Distance_constraint_stats_list.Viol_max 1.777
_Distance_constraint_stats_list.Viol_rms 0.2531
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0700
_Distance_constraint_stats_list.Viol_average_violations_only 0.3547
_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 PHE 0.699 0.020 9 0 "[ . 1 . 2]"
1 3 ABA 0.092 0.006 15 0 "[ . 1 . 2]"
1 4 ABA 52.908 1.777 1 20 [+******************-]
1 5 ABA 1.358 0.064 4 0 "[ . 1 . 2]"
1 6 . 19.795 0.788 1 20 [+******************-]
1 7 GLY 35.524 1.777 1 20 [+******************-]
1 8 LEU 35.468 1.521 17 20 [****************+-**]
1 9 ABA 23.912 1.521 17 20 [****************+-**]
1 10 ABA 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 HYP 0.025 0.002 8 0 "[ . 1 . 2]"
1 12 GLN 14.980 0.776 4 20 [***+*************-**]
1 13 . 32.304 0.855 16 20 [***************+*-**]
1 14 HYP 6.419 0.245 12 0 "[ . 1 . 2]"
1 15 ABA 23.452 0.855 16 20 [***************+*-**]
1 16 PRO 4.595 0.345 15 0 "[ . 1 . 2]"
1 17 PHL 4.595 0.345 15 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 16 PRO HB3 1 17 PHL H . . 4.860 4.277 4.067 4.391 . 0 0 "[ . 1 . 2]" 1
2 1 17 PHL H 1 17 PHL HB2 . . 3.160 2.432 2.230 2.618 . 0 0 "[ . 1 . 2]" 1
3 1 16 PRO HB2 1 17 PHL H . . 4.240 3.421 2.771 3.773 . 0 0 "[ . 1 . 2]" 1
4 1 16 PRO HG3 1 17 PHL H . . 4.350 4.452 4.336 4.662 0.312 15 0 "[ . 1 . 2]" 1
5 1 17 PHL H 1 17 PHL HB3 . . 3.760 3.629 3.515 3.754 . 0 0 "[ . 1 . 2]" 1
6 1 14 HYP HA 1 17 PHL H . . 4.470 3.180 3.066 3.388 . 0 0 "[ . 1 . 2]" 1
7 1 6 . H 1 6 . HB11 . . 3.560 3.625 3.624 3.628 0.068 2 0 "[ . 1 . 2]" 1
8 1 2 PHE HA 1 6 . H . . 4.590 4.606 4.605 4.610 0.020 9 0 "[ . 1 . 2]" 1
9 1 4 ABA H 1 6 . H . . 3.290 4.077 4.075 4.078 0.788 1 20 [+******************-] 1
10 1 6 . H 1 7 GLY H . . 3.120 2.729 2.726 2.730 . 0 0 "[ . 1 . 2]" 1
11 1 6 . H 1 7 GLY QA . . 4.620 4.576 4.575 4.577 . 0 0 "[ . 1 . 2]" 1
12 1 6 . H 1 6 . HB12 . . 3.850 3.971 3.970 3.972 0.122 20 0 "[ . 1 . 2]" 1
13 1 5 ABA H 1 6 . H . . 2.850 2.681 2.672 2.683 . 0 0 "[ . 1 . 2]" 1
14 1 12 GLN HA 1 15 ABA H . . 4.340 3.105 3.099 3.109 . 0 0 "[ . 1 . 2]" 1
15 1 15 ABA H 1 16 PRO QD . . 3.280 2.110 2.103 2.123 . 0 0 "[ . 1 . 2]" 1
16 1 13 . HB11 1 15 ABA H . . 7.000 3.989 3.986 3.993 . 0 0 "[ . 1 . 2]" 1
17 1 14 HYP HD23 1 15 ABA H . . 4.390 3.720 3.714 3.723 . 0 0 "[ . 1 . 2]" 1
18 1 14 HYP HB2 1 15 ABA H . . 3.770 3.848 3.846 3.850 0.080 10 0 "[ . 1 . 2]" 1
19 1 14 HYP HD22 1 15 ABA H . . 3.520 2.457 2.448 2.462 . 0 0 "[ . 1 . 2]" 1
20 1 13 . HB12 1 15 ABA H . . 4.290 5.142 5.139 5.145 0.855 16 20 [***************+*-**] 1
21 1 13 . H 1 13 . HB11 . . 3.900 3.825 3.825 3.826 . 0 0 "[ . 1 . 2]" 1
22 1 11 HYP HA 1 13 . H . . 4.450 3.973 3.972 3.974 . 0 0 "[ . 1 . 2]" 1
23 1 13 . H 1 14 HYP HD23 . . 3.000 2.553 2.546 2.558 . 0 0 "[ . 1 . 2]" 1
24 1 13 . H 1 14 HYP HD22 . . 3.310 2.202 2.199 2.208 . 0 0 "[ . 1 . 2]" 1
25 1 13 . H 1 13 . HB12 . . 3.900 3.916 3.915 3.917 0.017 4 0 "[ . 1 . 2]" 1
26 1 12 GLN H 1 13 . H . . 2.620 2.289 2.287 2.290 . 0 0 "[ . 1 . 2]" 1
27 1 6 . HB11 1 7 GLY H . . 4.800 4.087 4.083 4.088 . 0 0 "[ . 1 . 2]" 1
28 1 4 ABA H 1 7 GLY H . . 3.610 5.386 5.384 5.387 1.777 1 20 [+******************-] 1
29 1 7 GLY H 1 8 LEU H . . 3.420 2.802 2.789 2.806 . 0 0 "[ . 1 . 2]" 1
30 1 6 . HB12 1 7 GLY H . . 5.230 4.524 4.523 4.525 . 0 0 "[ . 1 . 2]" 1
31 1 5 ABA H 1 7 GLY H . . 4.290 4.256 4.249 4.258 . 0 0 "[ . 1 . 2]" 1
32 1 9 ABA H 1 11 HYP HD23 . . 4.750 4.571 4.565 4.573 . 0 0 "[ . 1 . 2]" 1
33 1 6 . HB11 1 9 ABA H . . 4.070 2.372 2.362 2.405 . 0 0 "[ . 1 . 2]" 1
34 1 8 LEU MD2 1 9 ABA H . . 4.510 4.533 4.396 5.058 0.548 19 4 "[ . 1 . *-+*]" 1
35 1 9 ABA H 1 11 HYP HD22 . . 5.690 3.474 3.470 3.475 . 0 0 "[ . 1 . 2]" 1
36 1 7 GLY H 1 9 ABA H . . 5.050 4.094 4.074 4.099 . 0 0 "[ . 1 . 2]" 1
37 1 8 LEU MD1 1 9 ABA H . . 5.010 4.842 4.326 4.972 . 0 0 "[ . 1 . 2]" 1
38 1 7 GLY QA 1 9 ABA H . . 4.490 3.811 3.769 3.822 . 0 0 "[ . 1 . 2]" 1
39 1 6 . HB12 1 9 ABA H . . 5.130 3.368 3.365 3.380 . 0 0 "[ . 1 . 2]" 1
40 1 8 LEU HA 1 9 ABA H . . 3.290 3.458 3.444 3.462 0.172 11 0 "[ . 1 . 2]" 1
41 1 9 ABA H 1 10 ABA H . . 2.850 2.333 2.332 2.334 . 0 0 "[ . 1 . 2]" 1
42 1 6 . HB11 1 8 LEU H . . 4.280 3.599 3.586 3.603 . 0 0 "[ . 1 . 2]" 1
43 1 8 LEU H 1 8 LEU MD2 . . 3.960 3.065 2.768 4.211 0.251 19 0 "[ . 1 . 2]" 1
44 1 8 LEU H 1 9 ABA H . . 2.890 2.448 2.437 2.451 . 0 0 "[ . 1 . 2]" 1
45 1 8 LEU H 1 8 LEU MD1 . . 4.160 3.593 2.392 3.893 . 0 0 "[ . 1 . 2]" 1
46 1 7 GLY QA 1 8 LEU H . . 3.450 2.768 2.766 2.775 . 0 0 "[ . 1 . 2]" 1
47 1 8 LEU H 1 10 ABA H . . 6.220 3.845 3.836 3.879 . 0 0 "[ . 1 . 2]" 1
48 1 2 PHE HA 1 4 ABA H . . 4.590 4.595 4.580 4.598 0.008 11 0 "[ . 1 . 2]" 1
49 1 2 PHE HB2 1 4 ABA H . . 5.940 5.754 5.749 5.757 . 0 0 "[ . 1 . 2]" 1
50 1 2 PHE HB3 1 4 ABA H . . 4.880 4.892 4.890 4.897 0.017 9 0 "[ . 1 . 2]" 1
51 1 4 ABA H 1 5 ABA H . . 2.560 2.623 2.622 2.624 0.064 4 0 "[ . 1 . 2]" 1
52 1 3 ABA H 1 4 ABA H . . 2.870 2.829 2.828 2.830 . 0 0 "[ . 1 . 2]" 1
53 1 2 PHE H 1 2 PHE HB2 . . 2.960 2.355 2.344 2.360 . 0 0 "[ . 1 . 2]" 1
54 1 2 PHE H 1 2 PHE HB3 . . 3.350 2.724 2.718 2.734 . 0 0 "[ . 1 . 2]" 1
55 1 2 PHE HA 1 5 ABA H . . 4.050 3.368 3.355 3.371 . 0 0 "[ . 1 . 2]" 1
56 1 3 ABA H 1 5 ABA H . . 4.010 4.015 4.013 4.016 0.006 15 0 "[ . 1 . 2]" 1
57 1 10 ABA H 1 11 HYP HD23 . . 2.960 2.772 2.769 2.773 . 0 0 "[ . 1 . 2]" 1
58 1 6 . HB11 1 10 ABA H . . 4.480 4.262 4.241 4.337 . 0 0 "[ . 1 . 2]" 1
59 1 10 ABA H 1 12 GLN QB . . 5.430 4.777 4.776 4.778 . 0 0 "[ . 1 . 2]" 1
60 1 10 ABA H 1 11 HYP HD22 . . 3.310 2.185 2.183 2.187 . 0 0 "[ . 1 . 2]" 1
61 1 10 ABA H 1 11 HYP HB2 . . 5.520 5.249 5.248 5.250 . 0 0 "[ . 1 . 2]" 1
62 1 7 GLY QA 1 10 ABA H . . 4.320 3.370 3.364 3.394 . 0 0 "[ . 1 . 2]" 1
63 1 6 . HB12 1 10 ABA H . . 4.980 4.433 4.410 4.521 . 0 0 "[ . 1 . 2]" 1
64 1 8 LEU QB 1 10 ABA H . . 5.780 4.513 4.510 4.524 . 0 0 "[ . 1 . 2]" 1
65 1 10 ABA H 1 11 HYP HG . . 4.420 4.098 4.068 4.126 . 0 0 "[ . 1 . 2]" 1
66 1 8 LEU HA 1 10 ABA H . . 4.030 3.803 3.780 3.810 . 0 0 "[ . 1 . 2]" 1
67 1 10 ABA H 1 12 GLN H . . 4.860 3.901 3.900 3.902 . 0 0 "[ . 1 . 2]" 1
68 1 8 LEU HG 1 10 ABA H . . 6.010 5.988 5.984 6.001 . 0 0 "[ . 1 . 2]" 1
69 1 11 HYP HD23 1 12 GLN H . . 4.030 4.031 4.030 4.032 0.002 8 0 "[ . 1 . 2]" 1
70 1 11 HYP HD22 1 12 GLN H . . 3.610 2.957 2.955 2.957 . 0 0 "[ . 1 . 2]" 1
71 1 12 GLN H 1 14 HYP HD23 . . 4.590 4.281 4.273 4.286 . 0 0 "[ . 1 . 2]" 1
72 1 12 GLN H 1 12 GLN HE21 . . 4.330 4.103 3.800 4.311 . 0 0 "[ . 1 . 2]" 1
73 1 11 HYP HB2 1 12 GLN H . . 4.090 3.132 3.131 3.134 . 0 0 "[ . 1 . 2]" 1
74 1 11 HYP HG 1 12 GLN H . . 4.290 4.027 4.001 4.053 . 0 0 "[ . 1 . 2]" 1
75 1 12 GLN H 1 14 HYP HD22 . . 5.210 3.371 3.369 3.373 . 0 0 "[ . 1 . 2]" 1
76 1 12 GLN H 1 12 GLN HE22 . . 5.800 5.539 5.287 5.784 . 0 0 "[ . 1 . 2]" 1
77 1 2 PHE HB2 1 3 ABA H . . 3.770 3.562 3.554 3.568 . 0 0 "[ . 1 . 2]" 1
78 1 2 PHE HB3 1 3 ABA H . . 3.450 2.254 2.251 2.265 . 0 0 "[ . 1 . 2]" 1
79 1 12 GLN QG 1 13 . H . . 3.730 4.478 4.447 4.506 0.776 4 20 [***+*************-**] 1
80 1 8 LEU H 1 8 LEU HG . . 2.670 2.704 2.408 3.885 1.215 17 4 "[ . 1 . +**-]" 1
81 1 12 GLN H 1 12 GLN QG . . 3.130 2.849 2.844 2.858 . 0 0 "[ . 1 . 2]" 1
82 1 8 LEU HG 1 9 ABA H . . 3.620 4.538 4.386 5.141 1.521 17 20 [*****-**********+***] 1
83 1 16 PRO HG2 1 17 PHL H . . 3.750 3.413 3.042 4.095 0.345 15 0 "[ . 1 . 2]" 1
84 1 17 PHL H 1 17 PHL HC1 . . 3.010 2.661 2.470 2.936 . 0 0 "[ . 1 . 2]" 1
85 1 2 PHE H 1 4 ABA H . . 4.260 4.174 4.171 4.191 . 0 0 "[ . 1 . 2]" 1
86 1 14 HYP HB3 1 15 ABA H . . 4.210 4.453 4.451 4.455 0.245 12 0 "[ . 1 . 2]" 1
87 1 14 HYP HB2 1 14 HYP HD22 . . 4.190 3.861 3.858 3.863 . 0 0 "[ . 1 . 2]" 1
88 1 17 PHL HB2 1 17 PHL HC1 . . 3.450 2.641 2.399 3.257 . 0 0 "[ . 1 . 2]" 1
89 1 17 PHL HB3 1 17 PHL HC1 . . 3.350 2.324 2.030 2.706 . 0 0 "[ . 1 . 2]" 1
90 1 14 HYP HD22 1 14 HYP HG . . 3.780 2.159 1.946 2.301 . 0 0 "[ . 1 . 2]" 1
91 1 11 HYP HD23 1 11 HYP HG . . 4.140 2.419 2.401 2.435 . 0 0 "[ . 1 . 2]" 1
92 1 8 LEU QB 1 8 LEU MD2 . . 3.260 2.355 2.072 2.428 . 0 0 "[ . 1 . 2]" 1
93 1 8 LEU HA 1 8 LEU MD2 . . 2.880 2.348 2.012 3.623 0.743 17 4 "[ . 1 . +-**]" 1
94 1 8 LEU HA 1 8 LEU MD1 . . 3.530 3.540 2.898 3.701 0.171 7 0 "[ . 1 . 2]" 1
95 1 11 HYP HD22 1 11 HYP HG . . 3.670 2.009 1.977 2.040 . 0 0 "[ . 1 . 2]" 1
96 1 14 HYP HD23 1 14 HYP HG . . 4.080 2.806 2.686 2.871 . 0 0 "[ . 1 . 2]" 1
97 1 11 HYP HB2 1 11 HYP HD22 . . 4.100 3.151 3.149 3.152 . 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 24
_Distance_constraint_stats_list.Viol_count 440
_Distance_constraint_stats_list.Viol_total 2939.911
_Distance_constraint_stats_list.Viol_max 0.717
_Distance_constraint_stats_list.Viol_rms 0.2152
_Distance_constraint_stats_list.Viol_average_all_restraints 0.3062
_Distance_constraint_stats_list.Viol_average_violations_only 0.3341
_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 1 ACE 3.520 0.129 2 0 "[ . 1 . 2]"
1 2 PHE 19.214 0.544 10 20 [*********+*********-]
1 3 ABA 13.546 0.404 5 0 "[ . 1 . 2]"
1 4 ABA 4.045 0.135 8 0 "[ . 1 . 2]"
1 5 ABA 8.022 0.129 4 0 "[ . 1 . 2]"
1 6 . 53.895 0.593 17 20 [****************+**-]
1 7 GLY 30.842 0.717 8 20 [-******+************]
1 8 LEU 4.502 0.129 4 0 "[ . 1 . 2]"
1 9 ABA 20.102 0.424 6 0 "[ . 1 . 2]"
1 10 ABA 42.638 0.717 8 20 [*******+**********-*]
1 12 GLN 37.564 0.629 5 20 [****+********-******]
1 13 . 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 HYP 16.672 0.504 8 20 [*******+***-********]
1 15 ABA 22.756 0.629 5 20 [****+********-******]
1 17 PHL 16.672 0.504 8 20 [*******+***-********]
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 ACE O 1 5 ABA H . . 1.800 1.927 1.918 1.929 0.129 2 0 "[ . 1 . 2]" 2
2 1 1 ACE O 1 5 ABA N . . 2.700 2.749 2.747 2.750 0.050 16 0 "[ . 1 . 2]" 2
3 1 2 PHE O 1 6 . H . . 1.800 2.342 2.338 2.344 0.544 10 20 [*********+*********-] 2
4 1 2 PHE O 1 6 . N . . 2.700 3.118 3.115 3.121 0.421 10 0 "[ . 1 . 2]" 2
5 1 3 ABA O 1 6 . H . . 1.800 2.202 2.198 2.204 0.404 5 0 "[ . 1 . 2]" 2
6 1 3 ABA O 1 6 . N . . 2.700 2.975 2.968 2.977 0.277 6 0 "[ . 1 . 2]" 2
7 1 4 ABA O 1 7 GLY H . . 1.800 1.912 1.907 1.935 0.135 8 0 "[ . 1 . 2]" 2
8 1 4 ABA O 1 7 GLY N . . 2.700 2.790 2.786 2.810 0.110 8 0 "[ . 1 . 2]" 2
9 1 5 ABA O 1 8 LEU H . . 1.800 1.926 1.914 1.929 0.129 4 0 "[ . 1 . 2]" 2
10 1 5 ABA O 1 8 LEU N . . 2.700 2.799 2.790 2.802 0.102 13 0 "[ . 1 . 2]" 2
11 1 6 . O 1 9 ABA H . . 1.800 2.015 1.988 2.023 0.223 4 0 "[ . 1 . 2]" 2
12 1 6 . O 1 9 ABA N . . 2.700 2.749 2.748 2.750 0.050 5 0 "[ . 1 . 2]" 2
13 1 6 . O 1 10 ABA H . . 1.800 2.303 2.280 2.393 0.593 17 4 "[ . 1 . +*-*]" 2
14 1 6 . O 1 10 ABA N . . 2.700 2.989 2.967 3.074 0.374 17 0 "[ . 1 . 2]" 2
15 1 7 GLY O 1 10 ABA H . . 1.800 2.515 2.510 2.517 0.717 8 20 [*******+**********-*] 2
16 1 7 GLY O 1 10 ABA N . . 2.700 3.325 3.322 3.335 0.635 18 20 [-****************+**] 2
17 1 9 ABA O 1 12 GLN H . . 1.800 2.222 2.220 2.224 0.424 6 0 "[ . 1 . 2]" 2
18 1 9 ABA O 1 12 GLN N . . 2.700 3.019 3.017 3.020 0.320 9 0 "[ . 1 . 2]" 2
19 1 10 ABA O 1 13 . H . . 1.800 1.775 1.774 1.775 . 0 0 "[ . 1 . 2]" 2
20 1 10 ABA O 1 13 . N . . 2.700 2.671 2.670 2.672 . 0 0 "[ . 1 . 2]" 2
21 1 12 GLN O 1 15 ABA H . . 1.800 2.427 2.425 2.429 0.629 5 20 [****+********-******] 2
22 1 12 GLN O 1 15 ABA N . . 2.700 3.211 3.209 3.212 0.512 3 20 [**+**********-******] 2
23 1 14 HYP O 1 17 PHL H . . 1.800 2.303 2.302 2.304 0.504 8 20 [*******+***-********] 2
24 1 14 HYP O 1 17 PHL N . . 2.700 3.031 3.030 3.032 0.332 15 0 "[ . 1 . 2]" 2
stop_
save_
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