NMR Restraints Grid
| |
NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
406457 |
1xop   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1xop
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 147
_Distance_constraint_stats_list.Viol_count 631
_Distance_constraint_stats_list.Viol_total 2418.130
_Distance_constraint_stats_list.Viol_max 1.070
_Distance_constraint_stats_list.Viol_rms 0.0870
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0263
_Distance_constraint_stats_list.Viol_average_violations_only 0.1533
_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 VAL 4.922 0.864 24 5 "[ . 1 - . 2* *+*]"
1 2 LEU 5.072 0.165 7 0 "[ . 1 . 2 .]"
1 3 PHE 11.477 0.864 24 5 "[ . 1 - . 2* *+*]"
1 4 GLY 3.964 0.147 11 0 "[ . 1 . 2 .]"
1 5 ALA 6.848 0.190 7 0 "[ . 1 . 2 .]"
1 6 ILE 13.823 0.382 7 0 "[ . 1 . 2 .]"
1 7 ALA 18.804 0.856 19 10 "[ ** *- 1 . +*****.]"
1 8 GLY 7.456 0.504 13 1 "[ . 1 + . 2 .]"
1 9 PHE 7.326 0.140 22 0 "[ . 1 . 2 .]"
1 10 ILE 18.676 0.856 19 10 "[ ** *- 1 . +*****.]"
1 11 GLU 7.320 0.504 13 1 "[ . 1 + . 2 .]"
1 12 ASN 2.731 0.140 22 0 "[ . 1 . 2 .]"
1 13 GLY 3.638 0.152 1 0 "[ . 1 . 2 .]"
1 14 TRP 9.462 0.249 15 0 "[ . 1 . 2 .]"
1 15 GLU 11.467 0.222 7 0 "[ . 1 . 2 .]"
1 16 GLY 3.266 0.145 13 0 "[ . 1 . 2 .]"
1 17 MET 4.367 0.218 24 0 "[ . 1 . 2 .]"
1 18 ILE 7.525 0.249 15 0 "[ . 1 . 2 .]"
1 19 ASP 14.292 1.070 15 13 "[*-* .* **1 * *+ * *2* *.]"
1 20 GLY 13.195 1.070 15 13 "[*-* .* **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 1 VAL H1 1 2 LEU MD2 . . 6.530 4.712 2.780 5.509 . 0 0 "[ . 1 . 2 .]" 1
2 1 1 VAL HA 1 1 VAL MG2 . . 3.680 2.757 2.253 3.292 . 0 0 "[ . 1 . 2 .]" 1
3 1 1 VAL HA 1 2 LEU H . . 3.640 2.707 2.291 3.532 . 0 0 "[ . 1 . 2 .]" 1
4 1 1 VAL MG1 1 2 LEU HA . . 6.530 4.497 3.435 5.536 . 0 0 "[ . 1 . 2 .]" 1
5 1 1 VAL MG2 1 2 LEU HA . . 6.250 4.551 3.481 5.554 . 0 0 "[ . 1 . 2 .]" 1
6 1 1 VAL MG2 1 3 PHE H . . 6.530 5.978 4.791 7.394 0.864 24 5 "[ . 1 - . 2* *+*]" 1
7 1 2 LEU HA 1 2 LEU MD1 . . 3.770 2.726 2.125 3.731 . 0 0 "[ . 1 . 2 .]" 1
8 1 2 LEU HA 1 2 LEU MD2 . . 3.580 2.924 2.067 3.457 . 0 0 "[ . 1 . 2 .]" 1
9 1 2 LEU HA 1 3 PHE H . . 2.550 2.428 2.240 2.661 0.111 24 0 "[ . 1 . 2 .]" 1
10 1 2 LEU HA 1 4 GLY H . . 4.380 4.126 3.882 4.335 . 0 0 "[ . 1 . 2 .]" 1
11 1 2 LEU HB2 1 3 PHE H . . 3.670 3.729 3.418 3.835 0.165 7 0 "[ . 1 . 2 .]" 1
12 1 2 LEU HB3 1 2 LEU MD2 . . 3.430 2.869 2.170 3.263 . 0 0 "[ . 1 . 2 .]" 1
13 1 2 LEU HB3 1 3 PHE H . . 3.080 2.472 2.055 2.806 . 0 0 "[ . 1 . 2 .]" 1
14 1 2 LEU HB3 1 4 GLY H . . 4.910 2.629 2.285 3.006 . 0 0 "[ . 1 . 2 .]" 1
15 1 2 LEU HB3 1 5 ALA H . . 4.350 4.404 3.904 4.494 0.144 24 0 "[ . 1 . 2 .]" 1
16 1 2 LEU MD1 1 3 PHE H . . 5.320 3.757 2.284 5.031 . 0 0 "[ . 1 . 2 .]" 1
17 1 2 LEU MD2 1 3 PHE H . . 5.410 4.268 3.287 4.869 . 0 0 "[ . 1 . 2 .]" 1
18 1 3 PHE H 1 3 PHE HB2 . . 2.650 2.433 2.250 2.754 0.104 21 0 "[ . 1 . 2 .]" 1
19 1 3 PHE H 1 3 PHE HB3 . . 2.710 2.660 2.539 2.760 0.050 25 0 "[ . 1 . 2 .]" 1
20 1 3 PHE H 1 4 GLY H . . 2.860 2.599 2.145 2.767 . 0 0 "[ . 1 . 2 .]" 1
21 1 3 PHE HA 1 4 GLY H . . 3.240 3.377 3.364 3.387 0.147 11 0 "[ . 1 . 2 .]" 1
22 1 3 PHE HA 1 6 ILE HB . . 3.360 2.537 2.146 3.407 0.047 7 0 "[ . 1 . 2 .]" 1
23 1 3 PHE HA 1 6 ILE MD . . 5.540 3.757 2.423 4.396 . 0 0 "[ . 1 . 2 .]" 1
24 1 3 PHE HA 1 6 ILE MG . . 4.980 3.968 3.755 4.408 . 0 0 "[ . 1 . 2 .]" 1
25 1 3 PHE HB2 1 4 GLY H . . 4.380 4.092 3.907 4.246 . 0 0 "[ . 1 . 2 .]" 1
26 1 3 PHE HB3 1 4 GLY H . . 4.320 3.203 2.917 3.479 . 0 0 "[ . 1 . 2 .]" 1
27 1 3 PHE QD 1 4 GLY H . . 7.620 4.360 3.820 4.675 . 0 0 "[ . 1 . 2 .]" 1
28 1 3 PHE QD 1 4 GLY HA2 . . 7.620 4.135 3.441 4.951 . 0 0 "[ . 1 . 2 .]" 1
29 1 3 PHE QD 1 4 GLY HA3 . . 7.620 5.358 4.635 5.949 . 0 0 "[ . 1 . 2 .]" 1
30 1 3 PHE QD 1 6 ILE HB . . 7.620 3.164 2.439 4.405 . 0 0 "[ . 1 . 2 .]" 1
31 1 3 PHE QD 1 6 ILE MD . . 6.600 4.368 2.419 5.058 . 0 0 "[ . 1 . 2 .]" 1
32 1 3 PHE QD 1 6 ILE MG . . 7.040 3.461 2.964 4.758 . 0 0 "[ . 1 . 2 .]" 1
33 1 3 PHE QD 1 7 ALA MB . . 7.970 3.005 2.516 3.780 . 0 0 "[ . 1 . 2 .]" 1
34 1 4 GLY H 1 5 ALA H . . 2.900 2.799 2.699 2.987 0.087 1 0 "[ . 1 . 2 .]" 1
35 1 4 GLY H 1 5 ALA MB . . 5.540 4.541 4.470 4.672 . 0 0 "[ . 1 . 2 .]" 1
36 1 4 GLY H 1 6 ILE H . . 4.880 4.176 4.016 4.453 . 0 0 "[ . 1 . 2 .]" 1
37 1 4 GLY HA3 1 5 ALA H . . 3.080 3.037 2.744 3.171 0.091 12 0 "[ . 1 . 2 .]" 1
38 1 4 GLY HA3 1 5 ALA MB . . 5.600 4.483 4.268 4.604 . 0 0 "[ . 1 . 2 .]" 1
39 1 5 ALA H 1 5 ALA MB . . 3.430 2.297 2.238 2.419 . 0 0 "[ . 1 . 2 .]" 1
40 1 5 ALA H 1 6 ILE H . . 2.520 2.351 2.238 2.608 0.088 7 0 "[ . 1 . 2 .]" 1
41 1 5 ALA H 1 8 GLY H . . 4.040 4.188 3.837 4.230 0.190 7 0 "[ . 1 . 2 .]" 1
42 1 5 ALA MB 1 6 ILE H . . 3.490 2.628 2.185 3.092 . 0 0 "[ . 1 . 2 .]" 1
43 1 5 ALA MB 1 9 PHE QD . . 8.650 5.247 4.561 6.095 . 0 0 "[ . 1 . 2 .]" 1
44 1 6 ILE H 1 6 ILE HB . . 2.400 2.521 2.499 2.530 0.130 25 0 "[ . 1 . 2 .]" 1
45 1 6 ILE H 1 6 ILE MD . . 4.300 3.235 2.910 3.549 . 0 0 "[ . 1 . 2 .]" 1
46 1 6 ILE H 1 6 ILE HG12 . . 2.770 2.357 1.958 2.945 0.175 11 0 "[ . 1 . 2 .]" 1
47 1 6 ILE H 1 6 ILE HG13 . . 3.420 3.012 1.767 3.582 0.162 24 0 "[ . 1 . 2 .]" 1
48 1 6 ILE H 1 6 ILE MG . . 4.450 3.764 3.703 3.795 . 0 0 "[ . 1 . 2 .]" 1
49 1 6 ILE HA 1 6 ILE MD . . 4.080 2.799 2.207 3.933 . 0 0 "[ . 1 . 2 .]" 1
50 1 6 ILE HA 1 6 ILE HG12 . . 3.830 3.061 2.475 3.410 . 0 0 "[ . 1 . 2 .]" 1
51 1 6 ILE HA 1 6 ILE MG . . 3.430 2.441 2.384 2.511 . 0 0 "[ . 1 . 2 .]" 1
52 1 6 ILE HA 1 7 ALA H . . 3.050 3.206 3.195 3.217 0.167 22 0 "[ . 1 . 2 .]" 1
53 1 6 ILE HA 1 9 PHE QD . . 7.090 5.319 4.489 6.332 . 0 0 "[ . 1 . 2 .]" 1
54 1 6 ILE MG 1 7 ALA H . . 3.770 3.762 3.179 4.152 0.382 7 0 "[ . 1 . 2 .]" 1
55 1 7 ALA H 1 7 ALA MB . . 3.430 2.494 2.338 2.710 . 0 0 "[ . 1 . 2 .]" 1
56 1 7 ALA H 1 10 ILE MD . . 5.100 4.835 4.545 4.890 . 0 0 "[ . 1 . 2 .]" 1
57 1 7 ALA HA 1 10 ILE MD . . 3.710 3.356 2.533 3.799 0.089 16 0 "[ . 1 . 2 .]" 1
58 1 7 ALA HA 1 10 ILE HG12 . . 5.500 3.270 2.227 4.947 . 0 0 "[ . 1 . 2 .]" 1
59 1 7 ALA HA 1 10 ILE HG13 . . 5.500 2.791 2.513 3.330 . 0 0 "[ . 1 . 2 .]" 1
60 1 7 ALA HA 1 10 ILE MG . . 3.920 4.357 4.016 4.776 0.856 19 10 "[ ** *- 1 . +*****.]" 1
61 1 7 ALA MB 1 8 GLY H . . 3.430 2.437 2.234 2.594 . 0 0 "[ . 1 . 2 .]" 1
62 1 8 GLY H 1 9 PHE H . . 2.900 3.000 2.883 3.025 0.125 2 0 "[ . 1 . 2 .]" 1
63 1 8 GLY HA2 1 11 GLU QB . . 5.350 2.667 2.158 4.432 . 0 0 "[ . 1 . 2 .]" 1
64 1 8 GLY HA3 1 11 GLU QB . . 5.420 4.212 3.760 5.924 0.504 13 1 "[ . 1 + . 2 .]" 1
65 1 9 PHE H 1 9 PHE QB . . 3.590 2.225 2.175 2.292 . 0 0 "[ . 1 . 2 .]" 1
66 1 9 PHE H 1 10 ILE H . . 2.550 2.632 2.528 2.663 0.113 21 0 "[ . 1 . 2 .]" 1
67 1 9 PHE HA 1 12 ASN H . . 3.580 3.687 3.536 3.720 0.140 22 0 "[ . 1 . 2 .]" 1
68 1 9 PHE QB 1 10 ILE H . . 4.110 3.062 2.738 3.320 . 0 0 "[ . 1 . 2 .]" 1
69 1 9 PHE QD 1 10 ILE H . . 7.590 4.198 3.641 4.581 . 0 0 "[ . 1 . 2 .]" 1
70 1 9 PHE QD 1 10 ILE HA . . 6.970 4.117 3.642 4.725 . 0 0 "[ . 1 . 2 .]" 1
71 1 9 PHE QD 1 10 ILE HB . . 7.620 5.942 5.465 6.320 . 0 0 "[ . 1 . 2 .]" 1
72 1 9 PHE QD 1 10 ILE MD . . 6.850 3.639 2.401 5.174 . 0 0 "[ . 1 . 2 .]" 1
73 1 9 PHE QD 1 10 ILE HG12 . . 7.310 4.229 3.134 4.926 . 0 0 "[ . 1 . 2 .]" 1
74 1 9 PHE QD 1 10 ILE HG13 . . 7.090 5.055 3.729 5.989 . 0 0 "[ . 1 . 2 .]" 1
75 1 9 PHE QD 1 10 ILE MG . . 6.980 5.110 4.722 5.616 . 0 0 "[ . 1 . 2 .]" 1
76 1 9 PHE QD 1 14 TRP H . . 7.620 6.685 4.352 7.110 . 0 0 "[ . 1 . 2 .]" 1
77 1 10 ILE H 1 10 ILE HB . . 2.590 2.667 2.629 2.690 0.100 8 0 "[ . 1 . 2 .]" 1
78 1 10 ILE H 1 10 ILE MD . . 4.850 3.260 2.788 3.849 . 0 0 "[ . 1 . 2 .]" 1
79 1 10 ILE H 1 10 ILE HG12 . . 2.860 2.487 1.977 3.008 0.148 2 0 "[ . 1 . 2 .]" 1
80 1 10 ILE H 1 10 ILE HG13 . . 3.550 2.909 1.924 3.686 0.136 12 0 "[ . 1 . 2 .]" 1
81 1 10 ILE H 1 10 ILE MG . . 4.260 3.801 3.767 3.842 . 0 0 "[ . 1 . 2 .]" 1
82 1 10 ILE H 1 11 GLU QB . . 5.350 4.267 3.957 4.859 . 0 0 "[ . 1 . 2 .]" 1
83 1 10 ILE HA 1 10 ILE MD . . 4.020 3.111 2.332 3.917 . 0 0 "[ . 1 . 2 .]" 1
84 1 10 ILE HA 1 10 ILE HG12 . . 3.610 3.125 2.576 3.550 . 0 0 "[ . 1 . 2 .]" 1
85 1 10 ILE HA 1 10 ILE MG . . 3.430 2.312 2.278 2.354 . 0 0 "[ . 1 . 2 .]" 1
86 1 10 ILE HB 1 11 GLU HA . . 4.230 4.098 3.901 4.369 0.139 6 0 "[ . 1 . 2 .]" 1
87 1 10 ILE HG12 1 10 ILE MG . . 3.740 2.930 2.498 3.240 . 0 0 "[ . 1 . 2 .]" 1
88 1 10 ILE MG 1 14 TRP HE3 . . 5.630 4.637 2.185 5.284 . 0 0 "[ . 1 . 2 .]" 1
89 1 11 GLU H 1 11 GLU QB . . 3.680 2.386 2.240 3.045 . 0 0 "[ . 1 . 2 .]" 1
90 1 11 GLU H 1 11 GLU HG2 . . 3.790 3.487 2.054 3.976 0.186 8 0 "[ . 1 . 2 .]" 1
91 1 11 GLU H 1 11 GLU HG3 . . 3.760 2.788 2.215 3.931 0.171 6 0 "[ . 1 . 2 .]" 1
92 1 11 GLU H 1 13 GLY H . . 3.050 3.196 3.188 3.202 0.152 1 0 "[ . 1 . 2 .]" 1
93 1 11 GLU HA 1 11 GLU HG2 . . 3.860 2.803 2.507 3.810 . 0 0 "[ . 1 . 2 .]" 1
94 1 11 GLU HA 1 11 GLU HG3 . . 3.610 3.067 2.669 3.778 0.168 16 0 "[ . 1 . 2 .]" 1
95 1 11 GLU HA 1 14 TRP QB . . 5.380 3.179 2.580 4.632 . 0 0 "[ . 1 . 2 .]" 1
96 1 12 ASN QB 1 16 GLY H . . 6.380 5.389 4.826 5.800 . 0 0 "[ . 1 . 2 .]" 1
97 1 13 GLY H 1 14 TRP H . . 2.990 2.576 2.426 2.741 . 0 0 "[ . 1 . 2 .]" 1
98 1 14 TRP H 1 14 TRP QB . . 3.710 2.240 2.028 2.739 . 0 0 "[ . 1 . 2 .]" 1
99 1 14 TRP H 1 14 TRP HD1 . . 5.250 5.003 4.863 5.214 . 0 0 "[ . 1 . 2 .]" 1
100 1 14 TRP H 1 14 TRP HE3 . . 5.500 4.536 3.348 5.002 . 0 0 "[ . 1 . 2 .]" 1
101 1 14 TRP H 1 15 GLU H . . 2.650 2.601 2.083 2.757 0.107 13 0 "[ . 1 . 2 .]" 1
102 1 14 TRP HA 1 15 GLU H . . 3.610 3.611 3.557 3.650 0.040 16 0 "[ . 1 . 2 .]" 1
103 1 14 TRP QB 1 15 GLU H . . 4.240 2.400 2.185 3.422 . 0 0 "[ . 1 . 2 .]" 1
104 1 14 TRP HD1 1 15 GLU H . . 4.630 4.635 4.111 4.819 0.189 17 0 "[ . 1 . 2 .]" 1
105 1 14 TRP HD1 1 15 GLU HA . . 4.540 4.539 3.126 4.762 0.222 7 0 "[ . 1 . 2 .]" 1
106 1 14 TRP HD1 1 15 GLU QG . . 5.880 4.719 4.134 5.343 . 0 0 "[ . 1 . 2 .]" 1
107 1 14 TRP HD1 1 18 ILE HA . . 5.250 5.037 3.933 5.499 0.249 15 0 "[ . 1 . 2 .]" 1
108 1 14 TRP HD1 1 18 ILE MD . . 5.970 2.768 1.963 4.018 . 0 0 "[ . 1 . 2 .]" 1
109 1 14 TRP HD1 1 18 ILE MG . . 6.530 4.005 2.310 5.473 . 0 0 "[ . 1 . 2 .]" 1
110 1 14 TRP HE1 1 18 ILE MD . . 5.380 3.159 1.951 5.256 . 0 0 "[ . 1 . 2 .]" 1
111 1 14 TRP HE1 1 18 ILE MG . . 6.530 3.543 2.705 4.505 . 0 0 "[ . 1 . 2 .]" 1
112 1 14 TRP HE3 1 15 GLU H . . 5.500 3.739 2.982 4.195 . 0 0 "[ . 1 . 2 .]" 1
113 1 14 TRP HE3 1 15 GLU HA . . 5.500 5.452 4.744 5.580 0.080 14 0 "[ . 1 . 2 .]" 1
114 1 14 TRP HZ2 1 18 ILE MG . . 6.090 5.002 3.757 5.371 . 0 0 "[ . 1 . 2 .]" 1
115 1 15 GLU H 1 15 GLU QB . . 3.310 2.374 2.149 2.650 . 0 0 "[ . 1 . 2 .]" 1
116 1 15 GLU H 1 15 GLU QG . . 4.800 2.725 2.204 4.053 . 0 0 "[ . 1 . 2 .]" 1
117 1 15 GLU H 1 16 GLY H . . 3.240 2.995 2.772 3.384 0.144 23 0 "[ . 1 . 2 .]" 1
118 1 15 GLU HA 1 16 GLY H . . 2.770 2.809 2.366 2.915 0.145 13 0 "[ . 1 . 2 .]" 1
119 1 15 GLU HA 1 18 ILE H . . 4.630 3.365 2.729 3.982 . 0 0 "[ . 1 . 2 .]" 1
120 1 15 GLU HA 1 18 ILE HB . . 5.100 3.524 2.229 4.710 . 0 0 "[ . 1 . 2 .]" 1
121 1 15 GLU HA 1 18 ILE MD . . 5.350 4.248 2.316 5.211 . 0 0 "[ . 1 . 2 .]" 1
122 1 15 GLU HA 1 18 ILE HG13 . . 5.500 3.722 2.287 5.535 0.035 3 0 "[ . 1 . 2 .]" 1
123 1 15 GLU HA 1 18 ILE MG . . 5.910 4.610 3.471 5.482 . 0 0 "[ . 1 . 2 .]" 1
124 1 15 GLU QB 1 16 GLY H . . 4.330 3.767 3.674 4.004 . 0 0 "[ . 1 . 2 .]" 1
125 1 15 GLU QG 1 16 GLY H . . 6.380 4.461 4.068 4.765 . 0 0 "[ . 1 . 2 .]" 1
126 1 17 MET H 1 17 MET QB . . 3.590 2.762 2.335 3.370 . 0 0 "[ . 1 . 2 .]" 1
127 1 17 MET H 1 17 MET HG2 . . 3.920 3.276 2.273 4.131 0.211 20 0 "[ . 1 . 2 .]" 1
128 1 17 MET H 1 17 MET HG3 . . 4.540 3.982 2.905 4.758 0.218 24 0 "[ . 1 . 2 .]" 1
129 1 17 MET H 1 18 ILE H . . 2.740 2.159 1.779 2.847 0.107 9 0 "[ . 1 . 2 .]" 1
130 1 17 MET HA 1 17 MET HG2 . . 4.140 3.127 2.260 3.803 . 0 0 "[ . 1 . 2 .]" 1
131 1 17 MET HA 1 17 MET HG3 . . 4.230 3.584 2.711 4.244 0.014 2 0 "[ . 1 . 2 .]" 1
132 1 17 MET HA 1 18 ILE H . . 3.300 3.263 2.266 3.458 0.158 20 0 "[ . 1 . 2 .]" 1
133 1 17 MET QB 1 18 ILE H . . 4.210 3.464 2.664 3.944 . 0 0 "[ . 1 . 2 .]" 1
134 1 18 ILE H 1 18 ILE HB . . 2.800 2.435 2.160 2.786 . 0 0 "[ . 1 . 2 .]" 1
135 1 18 ILE H 1 18 ILE HG12 . . 3.670 2.951 2.058 3.837 0.167 23 0 "[ . 1 . 2 .]" 1
136 1 18 ILE H 1 18 ILE HG13 . . 3.420 2.934 1.913 3.596 0.176 20 0 "[ . 1 . 2 .]" 1
137 1 18 ILE H 1 18 ILE MG . . 4.330 3.780 3.665 3.890 . 0 0 "[ . 1 . 2 .]" 1
138 1 18 ILE H 1 19 ASP H . . 2.830 2.681 2.153 2.970 0.140 20 0 "[ . 1 . 2 .]" 1
139 1 18 ILE HA 1 18 ILE MD . . 4.050 3.037 2.118 3.972 . 0 0 "[ . 1 . 2 .]" 1
140 1 18 ILE HA 1 18 ILE MG . . 3.640 2.531 2.346 2.762 . 0 0 "[ . 1 . 2 .]" 1
141 1 18 ILE HB 1 19 ASP H . . 3.110 2.728 2.055 3.222 0.112 10 0 "[ . 1 . 2 .]" 1
142 1 18 ILE MD 1 19 ASP H . . 6.530 4.722 3.924 5.044 . 0 0 "[ . 1 . 2 .]" 1
143 1 18 ILE MG 1 19 ASP H . . 4.820 3.379 2.701 3.980 . 0 0 "[ . 1 . 2 .]" 1
144 1 18 ILE MG 1 19 ASP HA . . 6.530 3.805 3.015 4.919 . 0 0 "[ . 1 . 2 .]" 1
145 1 18 ILE MG 1 20 GLY H . . 5.570 4.684 2.408 5.296 . 0 0 "[ . 1 . 2 .]" 1
146 1 19 ASP H 1 20 GLY H . . 3.610 3.849 2.467 4.680 1.070 15 13 "[*-* .* **1 * *+ * *2* *.]" 1
147 1 19 ASP HA 1 20 GLY H . . 3.020 2.568 2.100 3.165 0.145 4 0 "[ . 1 . 2 .]" 1
stop_
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