NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
642577 |
6r95   |
34387 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6r95
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 162
_Distance_constraint_stats_list.Viol_count 964
_Distance_constraint_stats_list.Viol_total 11059.888
_Distance_constraint_stats_list.Viol_max 1.882
_Distance_constraint_stats_list.Viol_rms 0.3614
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1707
_Distance_constraint_stats_list.Viol_average_violations_only 0.5736
_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 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 LEU 1.552 0.403 13 0 "[ . 1 . 2]"
1 3 PRO 17.068 1.229 16 19 "[** **********-*+****]"
1 4 ILE 79.564 1.724 3 20 [**+**********-******]
1 5 LEU 63.917 1.189 17 20 [*******-********+***]
1 6 ALA 74.312 1.224 14 20 [****-********+******]
1 7 SER 131.219 1.724 3 20 [**+**********-******]
1 8 LEU 87.700 1.201 8 20 [*******+************]
1 9 ALA 112.458 1.882 20 20 [*****************-*+]
1 10 ALA 83.170 1.681 11 20 [**********+**-******]
1 11 LYS 2.101 0.356 20 0 "[ . 1 . 2]"
1 12 PHE 68.929 1.882 20 20 [*******-***********+]
1 13 GLY 40.193 1.417 14 20 [*************+******]
1 14 PRO 4.958 0.276 18 0 "[ . 1 . 2]"
1 15 LYS 17.704 0.685 16 10 "[ . **-1 ***.+***2]"
1 16 LEU 47.731 1.569 18 20 [*****************+-*]
1 17 PHE 15.388 1.043 15 4 "[ . 1 ** + - 2]"
1 18 ABA 7.547 1.043 15 4 "[ . 1 ** + - 2]"
1 19 LEU 49.897 1.569 18 20 [*****************+-*]
1 20 VAL 26.850 0.897 13 20 [************+******-]
1 21 THR 16.803 1.631 20 11 "[****** * . *-*+]"
1 22 LYS 3.723 0.644 18 4 "[ -. * . +*2]"
1 23 LYS 45.304 1.631 20 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 PHE HA 1 2 LEU H . . 4.480 2.711 2.131 3.547 . 0 0 "[ . 1 . 2]" 1
2 1 2 LEU HA 1 3 PRO QD . . 2.400 2.219 2.085 2.461 0.061 13 0 "[ . 1 . 2]" 1
3 1 2 LEU QB 1 3 PRO QD . . 3.910 3.268 2.036 3.980 0.070 15 0 "[ . 1 . 2]" 1
4 1 2 LEU QD 1 3 PRO QD . . 4.920 3.626 2.778 4.275 . 0 0 "[ . 1 . 2]" 1
5 1 2 LEU HG 1 3 PRO QD . . 4.320 4.050 2.974 4.723 0.403 13 0 "[ . 1 . 2]" 1
6 1 3 PRO HA 1 4 ILE H . . 4.110 3.376 2.537 3.541 . 0 0 "[ . 1 . 2]" 1
7 1 3 PRO HA 1 6 ALA H . . 4.530 3.527 3.044 4.202 . 0 0 "[ . 1 . 2]" 1
8 1 3 PRO HA 1 6 ALA MB . . 4.450 2.967 2.293 3.917 . 0 0 "[ . 1 . 2]" 1
9 1 3 PRO QB 1 3 PRO QD . . 2.510 2.641 2.597 2.671 0.161 3 0 "[ . 1 . 2]" 1
10 1 3 PRO QB 1 4 ILE H . . 2.820 3.464 3.207 4.049 1.229 16 19 "[** **********-*+****]" 1
11 1 3 PRO QB 1 4 ILE QG . . 5.500 4.472 4.100 5.456 . 0 0 "[ . 1 . 2]" 1
12 1 3 PRO QB 1 6 ALA MB . . 4.580 3.693 2.084 4.283 . 0 0 "[ . 1 . 2]" 1
13 1 3 PRO QD 1 4 ILE H . . 4.950 3.068 2.720 4.102 . 0 0 "[ . 1 . 2]" 1
14 1 4 ILE H 1 4 ILE HB . . 3.480 2.677 2.598 2.795 . 0 0 "[ . 1 . 2]" 1
15 1 4 ILE H 1 4 ILE QG . . 4.000 1.895 1.789 2.755 . 0 0 "[ . 1 . 2]" 1
16 1 4 ILE H 1 4 ILE MG . . 3.810 3.765 3.743 3.789 . 0 0 "[ . 1 . 2]" 1
17 1 4 ILE H 1 7 SER H . . 5.050 5.353 4.773 6.223 1.173 18 5 "[ * . 1 *-* + 2]" 1
18 1 4 ILE HA 1 4 ILE HB . . 2.400 3.047 3.031 3.058 0.658 16 20 [***-***********+****] 1
19 1 4 ILE HA 1 4 ILE MG . . 3.350 2.341 2.292 2.386 . 0 0 "[ . 1 . 2]" 1
20 1 4 ILE HA 1 6 ALA H . . 4.730 4.399 4.041 4.678 . 0 0 "[ . 1 . 2]" 1
21 1 4 ILE HB 1 6 ALA H . . 4.090 4.858 4.720 5.001 0.911 15 20 [*******-******+*****] 1
22 1 4 ILE QG 1 4 ILE MG . . 3.070 2.331 2.036 2.404 . 0 0 "[ . 1 . 2]" 1
23 1 4 ILE MG 1 7 SER H . . 3.260 4.844 4.560 4.984 1.724 3 20 [**+***********-*****] 1
24 1 5 LEU H 1 5 LEU QB . . 3.390 2.470 2.263 2.665 . 0 0 "[ . 1 . 2]" 1
25 1 5 LEU H 1 6 ALA H . . 4.120 2.875 2.745 3.093 . 0 0 "[ . 1 . 2]" 1
26 1 5 LEU HA 1 5 LEU QB . . 2.400 2.179 2.126 2.431 0.031 20 0 "[ . 1 . 2]" 1
27 1 5 LEU HA 1 6 ALA H . . 2.400 3.523 3.445 3.589 1.189 17 20 [*******-********+***] 1
28 1 5 LEU HA 1 8 LEU H . . 2.400 2.993 2.756 3.227 0.827 19 14 "[ * *.**-** *****+*]" 1
29 1 5 LEU HA 1 8 LEU QB . . 3.900 2.298 2.157 2.465 . 0 0 "[ . 1 . 2]" 1
30 1 5 LEU HA 1 8 LEU QD . . 2.650 3.196 3.064 3.380 0.730 10 15 "[** ***** +** **-** 2]" 1
31 1 5 LEU HA 1 9 ALA H . . 3.370 3.771 3.687 3.891 0.521 18 1 "[ . 1 . + 2]" 1
32 1 5 LEU QB 1 8 LEU QB . . 2.770 3.301 2.908 3.804 1.034 19 11 "[ * *.** ** -.** +*]" 1
33 1 5 LEU QB 1 9 ALA H . . 4.800 4.189 3.927 4.464 . 0 0 "[ . 1 . 2]" 1
34 1 6 ALA H 1 6 ALA HA . . 2.400 2.818 2.797 2.861 0.461 8 0 "[ . 1 . 2]" 1
35 1 6 ALA HA 1 7 SER H . . 2.400 3.576 3.540 3.624 1.224 14 20 [**********-**+******] 1
36 1 6 ALA HA 1 9 ALA H . . 3.250 3.421 3.305 3.536 0.286 5 0 "[ . 1 . 2]" 1
37 1 6 ALA HA 1 9 ALA MB . . 2.400 2.437 2.312 2.945 0.545 5 1 "[ + 1 . 2]" 1
38 1 7 SER H 1 7 SER HB2 . . 3.380 2.604 2.485 3.639 0.259 18 0 "[ . 1 . 2]" 1
39 1 7 SER H 1 7 SER HB3 . . 3.830 3.293 2.569 3.662 . 0 0 "[ . 1 . 2]" 1
40 1 7 SER H 1 8 LEU H . . 3.800 2.704 2.600 2.790 . 0 0 "[ . 1 . 2]" 1
41 1 7 SER H 1 9 ALA H . . 3.170 4.257 4.170 4.343 1.173 5 20 [****+************-**] 1
42 1 7 SER HA 1 8 LEU H . . 2.400 3.571 3.521 3.601 1.201 8 20 [*******+**********-*] 1
43 1 7 SER HA 1 10 ALA H . . 2.400 3.596 3.260 4.081 1.681 11 20 [**********+********-] 1
44 1 7 SER HA 1 10 ALA MB . . 4.150 2.844 2.355 3.587 . 0 0 "[ . 1 . 2]" 1
45 1 7 SER HB2 1 8 LEU H . . 4.370 3.124 2.586 4.051 . 0 0 "[ . 1 . 2]" 1
46 1 7 SER HB3 1 8 LEU H . . 4.490 3.435 2.685 3.950 . 0 0 "[ . 1 . 2]" 1
47 1 8 LEU H 1 8 LEU HA . . 2.400 2.825 2.799 2.866 0.466 11 0 "[ . 1 . 2]" 1
48 1 8 LEU H 1 8 LEU QB . . 3.480 2.167 2.135 2.189 . 0 0 "[ . 1 . 2]" 1
49 1 8 LEU H 1 8 LEU HG . . 4.210 4.481 4.419 4.518 0.308 8 0 "[ . 1 . 2]" 1
50 1 8 LEU H 1 9 ALA H . . 4.000 2.751 2.636 2.863 . 0 0 "[ . 1 . 2]" 1
51 1 8 LEU HA 1 8 LEU QD . . 2.620 2.176 2.131 2.265 . 0 0 "[ . 1 . 2]" 1
52 1 8 LEU HA 1 9 ALA H . . 4.900 3.603 3.582 3.626 . 0 0 "[ . 1 . 2]" 1
53 1 8 LEU HA 1 12 PHE H . . 4.880 4.084 3.825 4.459 . 0 0 "[ . 1 . 2]" 1
54 1 8 LEU HA 1 12 PHE QD . . 3.420 3.204 2.733 3.518 0.098 2 0 "[ . 1 . 2]" 1
55 1 8 LEU QB 1 9 ALA H . . 4.220 2.440 2.390 2.498 . 0 0 "[ . 1 . 2]" 1
56 1 8 LEU QD 1 9 ALA H . . 5.110 3.882 3.792 3.945 . 0 0 "[ . 1 . 2]" 1
57 1 8 LEU QD 1 12 PHE QD . . 3.130 2.329 2.198 2.423 . 0 0 "[ . 1 . 2]" 1
58 1 8 LEU HG 1 9 ALA H . . 3.060 3.900 3.625 4.002 0.942 3 20 [**+*********-*******] 1
59 1 9 ALA H 1 9 ALA MB . . 3.600 2.169 2.154 2.186 . 0 0 "[ . 1 . 2]" 1
60 1 9 ALA H 1 10 ALA H . . 4.110 2.870 2.668 2.994 . 0 0 "[ . 1 . 2]" 1
61 1 9 ALA H 1 10 ALA MB . . 3.120 4.477 4.262 4.586 1.466 11 20 [****-*****+*********] 1
62 1 9 ALA H 1 11 LYS H . . 5.500 4.257 4.050 4.502 . 0 0 "[ . 1 . 2]" 1
63 1 9 ALA HA 1 10 ALA H . . 4.360 3.577 3.251 3.642 . 0 0 "[ . 1 . 2]" 1
64 1 9 ALA HA 1 12 PHE H . . 4.800 3.430 3.205 3.707 . 0 0 "[ . 1 . 2]" 1
65 1 9 ALA MB 1 10 ALA H . . 4.060 2.678 2.525 3.354 . 0 0 "[ . 1 . 2]" 1
66 1 9 ALA MB 1 11 LYS H . . 5.080 4.480 4.227 4.760 . 0 0 "[ . 1 . 2]" 1
67 1 9 ALA MB 1 12 PHE H . . 3.090 4.797 4.629 4.972 1.882 20 20 [***********-*******+] 1
68 1 9 ALA MB 1 13 GLY H . . 4.960 4.374 4.109 4.691 . 0 0 "[ . 1 . 2]" 1
69 1 10 ALA H 1 10 ALA HA . . 2.400 2.834 2.792 2.973 0.573 5 1 "[ + 1 . 2]" 1
70 1 10 ALA H 1 10 ALA MB . . 3.250 2.199 2.159 2.346 . 0 0 "[ . 1 . 2]" 1
71 1 10 ALA H 1 11 LYS H . . 3.900 2.824 1.979 3.222 . 0 0 "[ . 1 . 2]" 1
72 1 10 ALA H 1 12 PHE H . . 4.080 4.478 3.673 4.899 0.819 20 3 "[ . - 1 . * +]" 1
73 1 10 ALA H 1 13 GLY H . . 5.500 4.745 4.009 4.910 . 0 0 "[ . 1 . 2]" 1
74 1 10 ALA HA 1 13 GLY H . . 4.690 3.978 3.267 4.215 . 0 0 "[ . 1 . 2]" 1
75 1 10 ALA MB 1 11 LYS H . . 3.430 3.041 2.470 3.707 0.277 20 0 "[ . 1 . 2]" 1
76 1 10 ALA MB 1 13 GLY H . . 4.310 5.035 4.500 5.241 0.931 20 19 [****.********-*****+] 1
77 1 11 LYS H 1 11 LYS QB . . 2.400 2.384 2.101 2.756 0.356 20 0 "[ . 1 . 2]" 1
78 1 11 LYS H 1 11 LYS HG2 . . 5.000 4.467 3.374 5.164 0.164 20 0 "[ . 1 . 2]" 1
79 1 11 LYS H 1 12 PHE H . . 3.710 2.389 2.063 2.941 . 0 0 "[ . 1 . 2]" 1
80 1 11 LYS H 1 13 GLY H . . 5.150 3.493 2.421 4.150 . 0 0 "[ . 1 . 2]" 1
81 1 11 LYS HA 1 12 PHE H . . 4.270 3.618 3.591 3.633 . 0 0 "[ . 1 . 2]" 1
82 1 11 LYS QB 1 12 PHE H . . 3.990 2.609 2.243 2.903 . 0 0 "[ . 1 . 2]" 1
83 1 12 PHE H 1 12 PHE HB2 . . 4.200 2.345 2.309 2.416 . 0 0 "[ . 1 . 2]" 1
84 1 12 PHE H 1 12 PHE HB3 . . 3.760 3.612 3.585 3.671 . 0 0 "[ . 1 . 2]" 1
85 1 12 PHE H 1 12 PHE QD . . 4.550 2.630 2.403 3.004 . 0 0 "[ . 1 . 2]" 1
86 1 12 PHE H 1 13 GLY H . . 3.600 2.482 2.377 2.576 . 0 0 "[ . 1 . 2]" 1
87 1 12 PHE HB2 1 12 PHE QD . . 2.400 2.421 2.364 2.499 0.099 15 0 "[ . 1 . 2]" 1
88 1 12 PHE HB2 1 13 GLY H . . 4.910 3.613 3.543 3.726 . 0 0 "[ . 1 . 2]" 1
89 1 12 PHE HB3 1 13 GLY H . . 4.550 4.244 4.189 4.343 . 0 0 "[ . 1 . 2]" 1
90 1 12 PHE QD 1 13 GLY H . . 3.460 4.744 4.640 4.877 1.417 14 20 [*************+-*****] 1
91 1 13 GLY H 1 14 PRO QD . . 4.730 2.926 2.838 3.054 . 0 0 "[ . 1 . 2]" 1
92 1 14 PRO HA 1 15 LYS H . . 4.770 3.438 3.379 3.492 . 0 0 "[ . 1 . 2]" 1
93 1 14 PRO HA 1 17 PHE H . . 5.080 2.989 2.832 3.119 . 0 0 "[ . 1 . 2]" 1
94 1 14 PRO HA 1 17 PHE QB . . 4.060 2.153 2.105 2.313 . 0 0 "[ . 1 . 2]" 1
95 1 14 PRO HA 1 17 PHE QD . . 5.120 4.146 3.806 4.350 . 0 0 "[ . 1 . 2]" 1
96 1 14 PRO QB 1 14 PRO QD . . 2.400 2.648 2.592 2.676 0.276 18 0 "[ . 1 . 2]" 1
97 1 14 PRO QB 1 15 LYS H . . 5.190 3.498 3.414 3.666 . 0 0 "[ . 1 . 2]" 1
98 1 14 PRO QD 1 14 PRO QG . . 2.400 2.040 2.034 2.050 . 0 0 "[ . 1 . 2]" 1
99 1 14 PRO QD 1 15 LYS H . . 4.480 2.743 2.665 2.914 . 0 0 "[ . 1 . 2]" 1
100 1 14 PRO QG 1 15 LYS H . . 3.290 2.575 2.469 2.865 . 0 0 "[ . 1 . 2]" 1
101 1 15 LYS H 1 15 LYS HB3 . . 3.250 2.456 2.329 3.604 0.354 16 0 "[ . 1 . 2]" 1
102 1 15 LYS H 1 15 LYS HG2 . . 3.950 4.394 3.419 4.506 0.556 13 9 "[ . **-1 *+*. ***2]" 1
103 1 15 LYS H 1 16 LEU H . . 3.210 2.844 2.741 2.888 . 0 0 "[ . 1 . 2]" 1
104 1 15 LYS HA 1 15 LYS HB2 . . 2.400 2.537 2.459 3.085 0.685 16 1 "[ . 1 .+ 2]" 1
105 1 15 LYS HA 1 18 ABA HB2 . . 4.440 4.356 3.252 4.875 0.435 1 0 "[ . 1 . 2]" 1
106 1 15 LYS HA 1 18 ABA HB3 . . 4.840 3.693 3.130 5.187 0.347 15 0 "[ . 1 . 2]" 1
107 1 15 LYS HB2 1 16 LEU H . . 3.810 3.867 2.540 4.078 0.268 17 0 "[ . 1 . 2]" 1
108 1 15 LYS HB3 1 16 LEU H . . 4.040 2.625 2.486 3.657 . 0 0 "[ . 1 . 2]" 1
109 1 15 LYS QE 1 15 LYS HG2 . . 3.350 2.779 2.434 3.494 0.144 14 0 "[ . 1 . 2]" 1
110 1 16 LEU H 1 16 LEU QB . . 2.400 2.382 2.312 2.408 0.008 19 0 "[ . 1 . 2]" 1
111 1 16 LEU H 1 16 LEU HG . . 2.400 2.428 2.294 2.626 0.226 13 0 "[ . 1 . 2]" 1
112 1 16 LEU HA 1 16 LEU QB . . 2.400 2.417 2.405 2.463 0.063 13 0 "[ . 1 . 2]" 1
113 1 16 LEU HA 1 19 LEU H . . 2.400 3.583 3.411 3.969 1.569 18 20 [***************-*+**] 1
114 1 16 LEU HA 1 19 LEU HB2 . . 2.400 2.835 2.571 3.256 0.856 18 6 "[ * ** 1 * . +-2]" 1
115 1 16 LEU HA 1 20 VAL H . . 3.580 4.020 3.765 4.152 0.572 18 6 "[ *. *1* . *+ -]" 1
116 1 16 LEU QB 1 17 PHE H . . 2.400 2.550 2.492 2.623 0.223 13 0 "[ . 1 . 2]" 1
117 1 17 PHE H 1 17 PHE HA . . 2.400 2.756 2.738 2.774 0.374 16 0 "[ . 1 . 2]" 1
118 1 17 PHE H 1 17 PHE QB . . 3.490 2.078 2.027 2.151 . 0 0 "[ . 1 . 2]" 1
119 1 17 PHE H 1 17 PHE QD . . 5.010 3.841 3.683 4.012 . 0 0 "[ . 1 . 2]" 1
120 1 17 PHE HA 1 17 PHE QD . . 4.170 2.853 2.291 3.037 . 0 0 "[ . 1 . 2]" 1
121 1 17 PHE HA 1 20 VAL H . . 3.810 3.684 3.546 3.824 0.014 8 0 "[ . 1 . 2]" 1
122 1 17 PHE HA 1 20 VAL QG . . 2.400 2.141 2.002 2.306 . 0 0 "[ . 1 . 2]" 1
123 1 17 PHE QB 1 18 ABA HB3 . . 4.590 4.853 4.641 5.633 1.043 15 4 "[ . 1 ** + - 2]" 1
124 1 17 PHE QB 1 19 LEU H . . 5.500 4.896 4.793 5.019 . 0 0 "[ . 1 . 2]" 1
125 1 17 PHE QB 1 20 VAL QG . . 5.120 3.987 3.890 4.129 . 0 0 "[ . 1 . 2]" 1
126 1 18 ABA HA 1 18 ABA HB2 . . 3.770 2.558 2.437 3.040 . 0 0 "[ . 1 . 2]" 1
127 1 18 ABA HA 1 18 ABA HB3 . . 3.660 3.036 2.755 3.080 . 0 0 "[ . 1 . 2]" 1
128 1 18 ABA HA 1 19 LEU H . . 4.820 3.618 3.539 3.644 . 0 0 "[ . 1 . 2]" 1
129 1 18 ABA HA 1 21 THR H . . 4.820 3.927 3.641 4.451 . 0 0 "[ . 1 . 2]" 1
130 1 18 ABA HA 1 23 LYS H . . 4.860 3.942 3.358 4.393 . 0 0 "[ . 1 . 2]" 1
131 1 18 ABA HB2 1 18 ABA HB3 . . 2.910 1.771 1.764 1.775 . 0 0 "[ . 1 . 2]" 1
132 1 18 ABA HB2 1 19 LEU H . . 4.220 3.900 2.959 4.119 . 0 0 "[ . 1 . 2]" 1
133 1 18 ABA HB3 1 19 LEU H . . 4.780 2.799 2.566 3.316 . 0 0 "[ . 1 . 2]" 1
134 1 19 LEU H 1 19 LEU HB2 . . 3.830 2.409 2.373 2.435 . 0 0 "[ . 1 . 2]" 1
135 1 19 LEU H 1 19 LEU HG . . 4.080 2.352 2.275 2.481 . 0 0 "[ . 1 . 2]" 1
136 1 19 LEU H 1 20 VAL H . . 3.870 2.871 2.705 2.962 . 0 0 "[ . 1 . 2]" 1
137 1 19 LEU HA 1 20 VAL H . . 2.760 3.637 3.611 3.657 0.897 13 20 [*****-******+*******] 1
138 1 19 LEU HA 1 22 LYS H . . 5.010 3.568 3.363 3.725 . 0 0 "[ . 1 . 2]" 1
139 1 19 LEU HB2 1 20 VAL H . . 4.320 2.704 2.546 2.833 . 0 0 "[ . 1 . 2]" 1
140 1 19 LEU HB3 1 20 VAL H . . 4.810 3.614 3.526 3.693 . 0 0 "[ . 1 . 2]" 1
141 1 20 VAL H 1 20 VAL HB . . 3.950 3.027 2.406 3.696 . 0 0 "[ . 1 . 2]" 1
142 1 20 VAL H 1 22 LYS H . . 5.500 4.028 3.821 4.314 . 0 0 "[ . 1 . 2]" 1
143 1 20 VAL HA 1 20 VAL HB . . 2.410 2.434 2.404 2.477 0.067 18 0 "[ . 1 . 2]" 1
144 1 20 VAL HA 1 21 THR H . . 4.840 3.588 3.545 3.641 . 0 0 "[ . 1 . 2]" 1
145 1 20 VAL HA 1 22 LYS H . . 5.110 4.132 3.550 4.483 . 0 0 "[ . 1 . 2]" 1
146 1 20 VAL HB 1 21 THR H . . 4.120 3.952 3.788 4.088 . 0 0 "[ . 1 . 2]" 1
147 1 20 VAL QG 1 21 THR H . . 4.500 2.244 2.180 2.393 . 0 0 "[ . 1 . 2]" 1
148 1 21 THR H 1 21 THR HB . . 3.850 2.756 2.581 3.010 . 0 0 "[ . 1 . 2]" 1
149 1 21 THR H 1 22 LYS H . . 3.620 2.596 2.400 2.774 . 0 0 "[ . 1 . 2]" 1
150 1 21 THR H 1 23 LYS H . . 4.870 4.434 3.915 4.852 . 0 0 "[ . 1 . 2]" 1
151 1 21 THR HA 1 22 LYS H . . 4.580 3.445 3.198 3.576 . 0 0 "[ . 1 . 2]" 1
152 1 21 THR HA 1 23 LYS QB . . 4.200 5.040 4.383 5.831 1.631 20 11 "[****** * . *-*+]" 1
153 1 22 LYS H 1 22 LYS QG . . 4.250 2.908 2.483 3.936 . 0 0 "[ . 1 . 2]" 1
154 1 22 LYS H 1 23 LYS H . . 4.170 2.965 2.789 3.084 . 0 0 "[ . 1 . 2]" 1
155 1 22 LYS HA 1 22 LYS HB3 . . 2.400 2.586 2.423 3.044 0.644 18 4 "[ -. * . +*2]" 1
156 1 22 LYS HA 1 23 LYS H . . 4.270 3.102 3.006 3.203 . 0 0 "[ . 1 . 2]" 1
157 1 23 LYS H 1 23 LYS HA . . 2.400 2.961 2.940 2.981 0.581 2 20 [*+************-*****] 1
158 1 23 LYS H 1 23 LYS QB . . 2.540 2.649 2.277 3.139 0.599 4 2 "[ +- 1 . 2]" 1
159 1 23 LYS H 1 23 LYS QD . . 3.710 3.977 1.946 4.626 0.916 17 14 "[***** *1**-** +**2]" 1
160 1 23 LYS H 1 23 LYS QG . . 4.150 3.430 2.463 4.233 0.083 11 0 "[ . 1 . 2]" 1
161 1 23 LYS HA 1 23 LYS QD . . 4.410 3.855 2.338 4.674 0.264 4 0 "[ . 1 . 2]" 1
162 1 23 LYS HE3 1 23 LYS QG . . 3.230 2.838 2.454 3.605 0.375 4 0 "[ . 1 . 2]" 1
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