NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
642614 |
6r96   |
34388 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6r96
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 161
_Distance_constraint_stats_list.Viol_count 985
_Distance_constraint_stats_list.Viol_total 11626.193
_Distance_constraint_stats_list.Viol_max 1.963
_Distance_constraint_stats_list.Viol_rms 0.3750
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1805
_Distance_constraint_stats_list.Viol_average_violations_only 0.5902
_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 12.785 1.876 10 10 "[ .* * +* *-* ** *]"
1 2 LEU 19.092 1.876 10 15 "[ -**.* * +******** *]"
1 3 PRO 36.522 1.552 8 18 "[*-*****+*1******* **]"
1 4 ILE 77.888 1.320 8 20 [*******+***********-]
1 5 LEU 38.529 0.956 14 20 [*********-***+******]
1 6 ALA 40.516 1.552 8 20 [*******+***-********]
1 7 SER 97.767 1.963 8 20 [*******+***********-]
1 8 LEU 74.429 1.828 8 20 [*******+***********-]
1 9 ALA 74.365 1.828 8 20 [*******+************]
1 10 ALA 64.833 1.963 8 20 [*******+********-***]
1 11 LYS 61.346 1.502 8 20 [**-****+************]
1 12 PHE 61.454 1.600 12 20 [*******-***+********]
1 13 GLY 30.884 1.404 8 19 [*******+********-**2]
1 14 PRO 27.695 1.404 8 19 [**-****+***********2]
1 15 LYS 49.896 1.732 14 20 [*************+*-****]
1 16 LEU 39.393 1.263 9 20 [*-******+***********]
1 17 PHE 33.076 1.154 20 20 [**-****************+]
1 18 ABA 61.003 1.732 14 20 [*************+******]
1 19 LEU 23.197 1.116 14 10 "[ **-. * *+.* ***]"
1 20 VAL 15.438 0.851 19 3 "[ - * 1 . +2]"
1 21 THR 9.018 0.882 17 3 "[ . - 1 . + *2]"
1 22 LYS 26.374 1.564 16 13 "[* **** **1*-***+ 2]"
1 23 LYS 31.461 1.564 16 14 "[* **** **1*****+ -]"
1 24 ABA 1.528 0.238 3 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 1 PHE QD 1 2 LEU QD . . 2.420 2.997 2.110 4.296 1.876 10 10 "[ .* * +* *-* ** *]" 1
2 1 2 LEU HA 1 3 PRO QD . . 4.020 2.209 2.063 2.378 . 0 0 "[ . 1 . 2]" 1
3 1 2 LEU QD 1 3 PRO QD . . 2.400 2.571 2.078 3.743 1.343 12 6 "[ -**. 1 + .** 2]" 1
4 1 2 LEU HG 1 3 PRO QD . . 4.240 3.486 2.121 4.699 0.459 17 0 "[ . 1 . 2]" 1
5 1 3 PRO HA 1 4 ILE H . . 5.030 3.013 2.608 3.592 . 0 0 "[ . 1 . 2]" 1
6 1 3 PRO HA 1 6 ALA MB . . 4.280 5.221 4.250 5.832 1.552 8 14 "[* **.**+*1*-**** *2]" 1
7 1 3 PRO QB 1 3 PRO QD . . 2.400 2.677 2.593 2.741 0.341 15 0 "[ . 1 . 2]" 1
8 1 3 PRO QB 1 4 ILE H . . 2.400 2.272 1.779 3.424 1.024 2 4 "[ + * 1 . * -]" 1
9 1 3 PRO QD 1 3 PRO QG . . 2.400 2.034 2.011 2.055 . 0 0 "[ . 1 . 2]" 1
10 1 3 PRO QD 1 4 ILE H . . 4.570 4.177 2.656 4.919 0.349 14 0 "[ . 1 . 2]" 1
11 1 4 ILE H 1 4 ILE HA . . 2.400 2.686 2.652 2.750 0.350 5 0 "[ . 1 . 2]" 1
12 1 4 ILE H 1 4 ILE HB . . 2.400 3.589 3.556 3.664 1.264 20 20 [*******-***********+] 1
13 1 4 ILE H 1 4 ILE QG . . 2.400 2.268 2.105 3.384 0.984 13 1 "[ . 1 + . 2]" 1
14 1 4 ILE H 1 4 ILE MG . . 2.540 2.058 1.939 2.165 . 0 0 "[ . 1 . 2]" 1
15 1 4 ILE H 1 5 LEU H . . 3.060 3.090 2.989 3.152 0.092 3 0 "[ . 1 . 2]" 1
16 1 4 ILE HA 1 4 ILE MG . . 2.970 2.236 2.205 2.321 . 0 0 "[ . 1 . 2]" 1
17 1 4 ILE HA 1 5 LEU H . . 3.330 3.478 3.429 3.527 0.197 18 0 "[ . 1 . 2]" 1
18 1 4 ILE HA 1 7 SER H . . 2.520 3.315 2.908 3.693 1.173 14 17 "[* **.****-***+** ***]" 1
19 1 4 ILE HB 1 5 LEU H . . 4.290 4.077 3.927 4.352 0.062 20 0 "[ . 1 . 2]" 1
20 1 4 ILE HB 1 7 SER H . . 3.660 4.693 4.199 4.980 1.320 8 20 [*******+***********-] 1
21 1 4 ILE MG 1 5 LEU H . . 4.200 4.261 4.165 4.354 0.154 20 0 "[ . 1 . 2]" 1
22 1 5 LEU H 1 5 LEU QB . . 2.400 2.534 2.371 2.629 0.229 14 0 "[ . 1 . 2]" 1
23 1 5 LEU H 1 5 LEU MD1 . . 5.350 3.541 3.489 3.712 . 0 0 "[ . 1 . 2]" 1
24 1 5 LEU H 1 5 LEU HG . . 2.400 1.947 1.784 2.416 0.016 20 0 "[ . 1 . 2]" 1
25 1 5 LEU H 1 6 ALA H . . 3.270 3.044 2.757 3.277 0.007 11 0 "[ . 1 . 2]" 1
26 1 5 LEU H 1 7 SER H . . 5.500 4.461 4.174 4.774 . 0 0 "[ . 1 . 2]" 1
27 1 5 LEU HA 1 5 LEU HG . . 2.400 3.241 3.126 3.356 0.956 14 20 [*************+*****-] 1
28 1 5 LEU HA 1 8 LEU H . . 2.480 3.177 2.914 3.361 0.881 8 18 "[*******+*-*** *****2]" 1
29 1 5 LEU HA 1 9 ALA H . . 5.080 3.913 3.760 4.270 . 0 0 "[ . 1 . 2]" 1
30 1 5 LEU MD1 1 5 LEU MD2 . . 2.890 2.109 2.091 2.129 . 0 0 "[ . 1 . 2]" 1
31 1 6 ALA H 1 6 ALA HA . . 3.040 2.830 2.802 2.844 . 0 0 "[ . 1 . 2]" 1
32 1 6 ALA H 1 6 ALA MB . . 3.380 2.176 2.162 2.188 . 0 0 "[ . 1 . 2]" 1
33 1 6 ALA HA 1 6 ALA MB . . 2.400 2.198 2.193 2.208 . 0 0 "[ . 1 . 2]" 1
34 1 6 ALA HA 1 7 SER H . . 2.520 3.603 3.570 3.620 1.100 5 20 [****+********-******] 1
35 1 6 ALA HA 1 9 ALA H . . 3.780 3.571 3.504 3.671 . 0 0 "[ . 1 . 2]" 1
36 1 6 ALA MB 1 7 SER H . . 4.080 2.479 2.391 2.602 . 0 0 "[ . 1 . 2]" 1
37 1 7 SER H 1 7 SER QB . . 2.510 2.574 2.517 2.628 0.118 17 0 "[ . 1 . 2]" 1
38 1 7 SER H 1 8 LEU H . . 4.060 2.713 2.510 2.811 . 0 0 "[ . 1 . 2]" 1
39 1 7 SER HA 1 8 LEU H . . 4.380 3.585 3.524 3.612 . 0 0 "[ . 1 . 2]" 1
40 1 7 SER HA 1 10 ALA H . . 3.670 3.210 2.793 3.670 0.000 8 0 "[ . 1 . 2]" 1
41 1 7 SER HA 1 10 ALA MB . . 2.400 2.353 2.097 2.799 0.399 8 0 "[ . 1 . 2]" 1
42 1 7 SER HA 1 11 LYS H . . 3.710 3.958 3.613 4.108 0.398 9 0 "[ . 1 . 2]" 1
43 1 7 SER QB 1 10 ALA H . . 3.130 4.734 4.450 5.093 1.963 8 20 [*******+*****-******] 1
44 1 8 LEU H 1 8 LEU HA . . 2.400 2.828 2.805 2.857 0.457 14 0 "[ . 1 . 2]" 1
45 1 8 LEU H 1 8 LEU QB . . 3.580 2.442 2.343 2.578 . 0 0 "[ . 1 . 2]" 1
46 1 8 LEU H 1 8 LEU QD . . 2.400 3.237 3.043 3.313 0.913 8 20 [*******+***********-] 1
47 1 8 LEU H 1 8 LEU HG . . 2.800 2.488 2.314 2.610 . 0 0 "[ . 1 . 2]" 1
48 1 8 LEU H 1 9 ALA H . . 4.430 2.772 2.667 2.826 . 0 0 "[ . 1 . 2]" 1
49 1 8 LEU HA 1 8 LEU QB . . 2.540 2.426 2.357 2.468 . 0 0 "[ . 1 . 2]" 1
50 1 8 LEU HA 1 8 LEU QD . . 2.400 2.098 2.071 2.165 . 0 0 "[ . 1 . 2]" 1
51 1 8 LEU HA 1 8 LEU HG . . 3.030 3.066 2.968 3.273 0.243 20 0 "[ . 1 . 2]" 1
52 1 8 LEU HA 1 9 ALA H . . 4.830 3.585 3.562 3.603 . 0 0 "[ . 1 . 2]" 1
53 1 8 LEU HA 1 11 LYS H . . 4.110 3.109 2.931 3.553 . 0 0 "[ . 1 . 2]" 1
54 1 8 LEU HA 1 12 PHE H . . 3.520 3.330 3.210 3.434 . 0 0 "[ . 1 . 2]" 1
55 1 8 LEU QB 1 9 ALA H . . 4.420 2.691 2.611 2.787 . 0 0 "[ . 1 . 2]" 1
56 1 8 LEU QD 1 12 PHE QD . . 2.550 2.394 2.207 2.863 0.313 20 0 "[ . 1 . 2]" 1
57 1 8 LEU QD 1 12 PHE QE . . 2.600 2.435 2.284 2.877 0.277 9 0 "[ . 1 . 2]" 1
58 1 8 LEU HG 1 9 ALA H . . 2.930 4.614 4.404 4.758 1.828 8 20 [*******+***********-] 1
59 1 9 ALA H 1 10 ALA H . . 4.510 2.818 2.697 2.908 . 0 0 "[ . 1 . 2]" 1
60 1 9 ALA H 1 11 LYS H . . 5.500 4.344 4.170 4.441 . 0 0 "[ . 1 . 2]" 1
61 1 9 ALA HA 1 10 ALA H . . 5.240 3.595 3.556 3.640 . 0 0 "[ . 1 . 2]" 1
62 1 9 ALA HA 1 12 PHE H . . 2.650 4.033 3.741 4.250 1.600 12 20 [***********+*******-] 1
63 1 9 ALA HA 1 13 GLY H . . 4.450 3.563 3.352 3.806 . 0 0 "[ . 1 . 2]" 1
64 1 9 ALA MB 1 12 PHE H . . 4.500 5.151 4.984 5.296 0.796 12 19 [*******-***+*******2] 1
65 1 10 ALA H 1 10 ALA HA . . 2.400 2.793 2.760 2.886 0.486 20 0 "[ . 1 . 2]" 1
66 1 10 ALA H 1 10 ALA MB . . 2.740 2.153 2.071 2.206 . 0 0 "[ . 1 . 2]" 1
67 1 10 ALA H 1 11 LYS H . . 4.450 2.899 2.574 2.997 . 0 0 "[ . 1 . 2]" 1
68 1 10 ALA HA 1 10 ALA MB . . 2.400 2.200 2.163 2.213 . 0 0 "[ . 1 . 2]" 1
69 1 10 ALA HA 1 11 LYS H . . 2.930 3.598 3.560 3.651 0.721 18 20 [*****-***********+**] 1
70 1 10 ALA MB 1 11 LYS H . . 2.790 2.410 2.298 2.773 . 0 0 "[ . 1 . 2]" 1
71 1 10 ALA MB 1 13 GLY H . . 4.350 4.870 4.663 5.123 0.773 14 13 "[* *** ** *** +. -**2]" 1
72 1 11 LYS H 1 11 LYS QB . . 2.700 2.203 2.121 2.286 . 0 0 "[ . 1 . 2]" 1
73 1 11 LYS H 1 12 PHE H . . 4.270 2.740 2.376 2.950 . 0 0 "[ . 1 . 2]" 1
74 1 11 LYS H 1 13 GLY H . . 5.230 3.822 3.542 4.154 . 0 0 "[ . 1 . 2]" 1
75 1 11 LYS HA 1 11 LYS QB . . 2.400 2.358 2.293 2.415 0.015 20 0 "[ . 1 . 2]" 1
76 1 11 LYS HA 1 11 LYS QD . . 2.490 3.416 2.333 3.992 1.502 8 17 "[****.**+ ********* -]" 1
77 1 11 LYS HA 1 11 LYS QG . . 2.400 2.589 2.391 3.303 0.903 9 3 "[ - +1 . *2]" 1
78 1 11 LYS HA 1 12 PHE H . . 4.900 3.615 3.585 3.646 . 0 0 "[ . 1 . 2]" 1
79 1 11 LYS QB 1 12 PHE H . . 4.100 2.735 2.577 3.053 . 0 0 "[ . 1 . 2]" 1
80 1 11 LYS QB 1 12 PHE QD . . 4.170 3.196 2.868 3.486 . 0 0 "[ . 1 . 2]" 1
81 1 11 LYS QB 1 12 PHE QE . . 4.020 4.295 3.733 4.657 0.637 8 2 "[ . + 1 . - 2]" 1
82 1 11 LYS QE 1 12 PHE QE . . 3.200 3.915 3.207 4.297 1.097 18 14 "[**-*.* ******* +*2]" 1
83 1 12 PHE H 1 12 PHE QB . . 3.270 2.323 2.246 2.527 . 0 0 "[ . 1 . 2]" 1
84 1 12 PHE H 1 12 PHE QD . . 4.460 2.975 2.752 3.251 . 0 0 "[ . 1 . 2]" 1
85 1 12 PHE H 1 13 GLY H . . 4.430 2.250 2.078 2.365 . 0 0 "[ . 1 . 2]" 1
86 1 12 PHE QB 1 13 GLY H . . 4.440 3.203 3.056 3.658 . 0 0 "[ . 1 . 2]" 1
87 1 12 PHE QD 1 13 GLY H . . 5.500 4.723 4.634 4.836 . 0 0 "[ . 1 . 2]" 1
88 1 13 GLY H 1 13 GLY HA3 . . 2.480 2.341 2.273 2.538 0.058 20 0 "[ . 1 . 2]" 1
89 1 13 GLY H 1 14 PRO QD . . 2.400 3.421 2.650 3.804 1.404 8 19 [****-**+***********2] 1
90 1 13 GLY HA3 1 14 PRO QD . . 5.290 3.602 3.572 3.694 . 0 0 "[ . 1 . 2]" 1
91 1 14 PRO HA 1 15 LYS H . . 4.980 3.509 3.462 3.561 . 0 0 "[ . 1 . 2]" 1
92 1 14 PRO HA 1 17 PHE H . . 4.710 3.208 2.910 3.493 . 0 0 "[ . 1 . 2]" 1
93 1 14 PRO HA 1 17 PHE QB . . 3.240 2.951 2.225 3.726 0.486 14 0 "[ . 1 . 2]" 1
94 1 14 PRO HA 1 17 PHE QD . . 4.730 4.728 3.469 5.724 0.994 14 5 "[ - .* *1 +* 2]" 1
95 1 14 PRO HB2 1 15 LYS H . . 5.500 3.541 3.338 3.753 . 0 0 "[ . 1 . 2]" 1
96 1 14 PRO QD 1 14 PRO QG . . 2.400 2.043 2.027 2.054 . 0 0 "[ . 1 . 2]" 1
97 1 14 PRO QD 1 15 LYS H . . 4.750 2.695 2.524 2.864 . 0 0 "[ . 1 . 2]" 1
98 1 14 PRO QG 1 15 LYS H . . 4.460 2.402 2.224 2.565 . 0 0 "[ . 1 . 2]" 1
99 1 15 LYS H 1 15 LYS QB . . 3.050 2.454 2.235 2.650 . 0 0 "[ . 1 . 2]" 1
100 1 15 LYS H 1 15 LYS QG . . 3.600 2.936 2.197 4.068 0.468 3 0 "[ . 1 . 2]" 1
101 1 15 LYS H 1 16 LEU H . . 4.300 2.769 2.649 2.840 . 0 0 "[ . 1 . 2]" 1
102 1 15 LYS HA 1 16 LEU H . . 2.400 3.632 3.561 3.663 1.263 9 20 [********+*****-*****] 1
103 1 15 LYS HA 1 18 ABA H . . 2.620 3.837 3.446 4.352 1.732 14 20 [*************+*-****] 1
104 1 16 LEU H 1 16 LEU HA . . 2.400 2.839 2.816 2.879 0.479 16 0 "[ . 1 . 2]" 1
105 1 16 LEU H 1 16 LEU QB . . 3.690 2.449 2.345 2.563 . 0 0 "[ . 1 . 2]" 1
106 1 16 LEU H 1 17 PHE H . . 4.480 2.772 2.615 2.943 . 0 0 "[ . 1 . 2]" 1
107 1 16 LEU HA 1 16 LEU QD . . 2.400 2.211 2.068 2.710 0.310 6 0 "[ . 1 . 2]" 1
108 1 16 LEU HA 1 19 LEU H . . 4.700 3.305 2.920 4.087 . 0 0 "[ . 1 . 2]" 1
109 1 16 LEU HA 1 20 VAL H . . 3.440 3.233 2.634 3.947 0.507 2 1 "[ + . 1 . 2]" 1
110 1 16 LEU QB 1 17 PHE H . . 4.180 2.717 2.538 2.929 . 0 0 "[ . 1 . 2]" 1
111 1 16 LEU QB 1 20 VAL HA . . 5.500 5.636 5.169 6.010 0.510 5 1 "[ + 1 . 2]" 1
112 1 17 PHE H 1 17 PHE QB . . 3.180 2.168 2.054 2.265 . 0 0 "[ . 1 . 2]" 1
113 1 17 PHE H 1 17 PHE QD . . 4.470 3.826 3.226 4.190 . 0 0 "[ . 1 . 2]" 1
114 1 17 PHE H 1 18 ABA H . . 4.750 2.829 2.726 3.024 . 0 0 "[ . 1 . 2]" 1
115 1 17 PHE HA 1 17 PHE QD . . 4.420 2.184 2.008 2.779 . 0 0 "[ . 1 . 2]" 1
116 1 17 PHE HA 1 18 ABA H . . 2.490 3.517 3.137 3.644 1.154 20 20 [**-****************+] 1
117 1 17 PHE HA 1 20 VAL H . . 4.090 3.676 2.866 4.226 0.136 8 0 "[ . 1 . 2]" 1
118 1 17 PHE HA 1 20 VAL QG . . 4.230 3.927 2.301 4.612 0.382 8 0 "[ . 1 . 2]" 1
119 1 17 PHE QB 1 18 ABA H . . 3.480 2.961 2.420 3.699 0.219 14 0 "[ . 1 . 2]" 1
120 1 17 PHE QD 1 18 ABA H . . 5.070 4.724 4.362 5.038 . 0 0 "[ . 1 . 2]" 1
121 1 17 PHE QD 1 21 THR MG . . 4.730 3.474 2.255 4.630 . 0 0 "[ . 1 . 2]" 1
122 1 17 PHE QE 1 21 THR H . . 5.100 5.231 4.442 5.982 0.882 17 2 "[ . - 1 . + 2]" 1
123 1 17 PHE QE 1 21 THR MG . . 4.300 2.869 2.336 3.646 . 0 0 "[ . 1 . 2]" 1
124 1 18 ABA H 1 18 ABA HA . . 3.680 2.856 2.806 2.973 . 0 0 "[ . 1 . 2]" 1
125 1 18 ABA H 1 18 ABA HB2 . . 3.180 2.388 2.276 2.672 . 0 0 "[ . 1 . 2]" 1
126 1 18 ABA H 1 18 ABA HB3 . . 3.460 3.546 2.264 3.810 0.350 3 0 "[ . 1 . 2]" 1
127 1 18 ABA H 1 19 LEU H . . 2.600 2.698 2.039 2.883 0.283 5 0 "[ . 1 . 2]" 1
128 1 18 ABA HA 1 18 ABA HB2 . . 3.110 3.034 2.497 3.078 . 0 0 "[ . 1 . 2]" 1
129 1 18 ABA HA 1 18 ABA HB3 . . 3.280 2.625 2.507 3.065 . 0 0 "[ . 1 . 2]" 1
130 1 18 ABA HA 1 19 LEU H . . 4.120 3.562 3.187 3.647 . 0 0 "[ . 1 . 2]" 1
131 1 18 ABA HA 1 23 LYS H . . 3.040 2.599 2.336 3.178 0.138 18 0 "[ . 1 . 2]" 1
132 1 18 ABA HB2 1 19 LEU H . . 3.290 3.104 2.647 4.019 0.729 19 3 "[ * . 1 -. +2]" 1
133 1 18 ABA HB3 1 19 LEU H . . 3.350 3.700 2.671 4.466 1.116 14 5 "[ -* . 1 +. * *]" 1
134 1 19 LEU H 1 19 LEU HA . . 2.400 2.896 2.806 2.962 0.562 2 8 "[ +*-. * **.* *]" 1
135 1 19 LEU H 1 19 LEU QD . . 4.020 3.370 2.493 4.001 . 0 0 "[ . 1 . 2]" 1
136 1 19 LEU H 1 20 VAL H . . 5.170 2.665 2.152 2.935 . 0 0 "[ . 1 . 2]" 1
137 1 19 LEU HA 1 19 LEU QD . . 2.400 2.175 1.956 2.861 0.461 2 0 "[ . 1 . 2]" 1
138 1 19 LEU HB2 1 20 VAL H . . 4.530 3.320 2.338 3.975 . 0 0 "[ . 1 . 2]" 1
139 1 20 VAL H 1 20 VAL HA . . 2.400 2.822 2.721 2.912 0.512 19 1 "[ . 1 . +2]" 1
140 1 20 VAL H 1 20 VAL QG . . 3.890 2.142 2.048 2.348 . 0 0 "[ . 1 . 2]" 1
141 1 20 VAL H 1 21 THR H . . 3.990 2.711 2.573 3.074 . 0 0 "[ . 1 . 2]" 1
142 1 20 VAL HA 1 21 THR H . . 4.040 3.571 3.327 3.626 . 0 0 "[ . 1 . 2]" 1
143 1 20 VAL HB 1 21 THR H . . 3.640 2.769 2.478 4.491 0.851 19 1 "[ . 1 . +2]" 1
144 1 20 VAL QG 1 21 THR H . . 3.350 3.235 2.925 3.472 0.122 14 0 "[ . 1 . 2]" 1
145 1 20 VAL QG 1 21 THR MG . . 4.490 3.598 2.157 4.501 0.011 3 0 "[ . 1 . 2]" 1
146 1 21 THR H 1 21 THR MG . . 4.260 3.501 2.469 4.123 . 0 0 "[ . 1 . 2]" 1
147 1 21 THR H 1 22 LYS H . . 4.360 2.889 2.179 4.503 0.143 5 0 "[ . 1 . 2]" 1
148 1 21 THR HA 1 21 THR MG . . 3.380 2.367 2.143 3.243 . 0 0 "[ . 1 . 2]" 1
149 1 21 THR HA 1 22 LYS H . . 2.940 2.979 2.253 3.308 0.368 15 0 "[ . 1 . 2]" 1
150 1 21 THR HB 1 22 LYS H . . 4.520 3.909 2.793 4.620 0.100 17 0 "[ . 1 . 2]" 1
151 1 22 LYS H 1 22 LYS QG . . 3.950 3.486 2.054 4.043 0.093 5 0 "[ . 1 . 2]" 1
152 1 22 LYS H 1 23 LYS H . . 3.340 3.350 2.965 4.214 0.874 14 3 "[ - * 1 +. 2]" 1
153 1 22 LYS HA 1 23 LYS H . . 2.400 2.666 2.305 2.840 0.440 15 0 "[ . 1 . 2]" 1
154 1 22 LYS QG 1 23 LYS H . . 5.050 4.473 3.580 4.899 . 0 0 "[ . 1 . 2]" 1
155 1 22 LYS QG 1 23 LYS HA . . 4.300 4.883 3.156 5.864 1.564 16 10 "[* *.* **1*-* *+ 2]" 1
156 1 23 LYS H 1 23 LYS HB2 . . 4.360 2.839 2.253 3.992 . 0 0 "[ . 1 . 2]" 1
157 1 23 LYS H 1 23 LYS HB3 . . 4.000 3.527 2.722 3.901 . 0 0 "[ . 1 . 2]" 1
158 1 23 LYS H 1 23 LYS QG . . 2.400 2.748 2.144 3.265 0.865 3 4 "[* + . 1 .* -]" 1
159 1 23 LYS H 1 24 ABA H . . 4.130 2.690 2.078 4.291 0.161 17 0 "[ . 1 . 2]" 1
160 1 23 LYS HA 1 24 ABA H . . 3.110 3.139 2.821 3.348 0.238 3 0 "[ . 1 . 2]" 1
161 1 24 ABA H 1 24 ABA HA . . 5.230 2.875 2.185 2.971 . 0 0 "[ . 1 . 2]" 1
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