NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
614743 |
5u9s   |
30213 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5u9s
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 229
_Distance_constraint_stats_list.Viol_count 503
_Distance_constraint_stats_list.Viol_total 333.607
_Distance_constraint_stats_list.Viol_max 0.766
_Distance_constraint_stats_list.Viol_rms 0.0469
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0146
_Distance_constraint_stats_list.Viol_average_violations_only 0.0663
_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 VAL 0.050 0.027 1 0 "[ . 1]"
1 3 VAL 0.014 0.010 2 0 "[ . 1]"
1 4 ASP 0.012 0.009 1 0 "[ . 1]"
1 5 ILE 0.739 0.077 1 0 "[ . 1]"
1 6 LEU 1.207 0.077 1 0 "[ . 1]"
1 7 LYS 3.750 0.213 7 0 "[ . 1]"
1 8 GLY 0.622 0.090 3 0 "[ . 1]"
1 9 ALA 0.351 0.048 9 0 "[ . 1]"
1 10 ALA 0.162 0.033 1 0 "[ . 1]"
1 11 LYS 9.652 0.195 7 0 "[ . 1]"
1 12 ASP 1.223 0.155 3 0 "[ . 1]"
1 13 ILE 6.133 0.766 10 3 "[ - . * +]"
1 14 ALA 0.162 0.016 1 0 "[ . 1]"
1 15 GLY 0.026 0.008 2 0 "[ . 1]"
1 16 HIS 0.113 0.019 2 0 "[ . 1]"
1 17 LEU 2.914 0.191 5 0 "[ . 1]"
1 18 ALA 1.330 0.108 9 0 "[ . 1]"
1 19 SER 0.949 0.054 7 0 "[ . 1]"
1 20 LYS 2.138 0.100 6 0 "[ . 1]"
1 21 VAL 2.402 0.133 2 0 "[ . 1]"
1 22 MET 4.125 0.133 2 0 "[ . 1]"
1 23 ASN 2.176 0.198 6 0 "[ . 1]"
1 24 LYS 0.231 0.025 2 0 "[ . 1]"
1 25 LEU 2.150 0.176 7 0 "[ . 1]"
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 2 VAL HA 1 2 VAL HB . . 2.800 2.499 2.450 2.537 . 0 0 "[ . 1]" 1
2 1 2 VAL HA 1 3 VAL H 5.000 . 5.000 3.504 3.490 3.533 . 0 0 "[ . 1]" 1
3 1 2 VAL HA 1 4 ASP H 5.000 . 5.000 3.952 3.616 4.264 . 0 0 "[ . 1]" 1
4 1 2 VAL HA 1 5 ILE H 3.400 . 3.400 3.248 3.122 3.427 0.027 1 0 "[ . 1]" 1
5 1 3 VAL H 1 3 VAL HA 2.800 . 2.800 2.784 2.755 2.803 0.003 9 0 "[ . 1]" 1
6 1 3 VAL H 1 3 VAL HB 2.800 . 2.800 2.561 2.427 2.788 . 0 0 "[ . 1]" 1
7 1 3 VAL H 1 4 ASP H 3.400 . 3.400 2.747 2.705 2.921 . 0 0 "[ . 1]" 1
8 1 3 VAL H 1 5 ILE H 5.000 . 5.000 4.267 4.022 4.573 . 0 0 "[ . 1]" 1
9 1 3 VAL HA 1 4 ASP H 5.000 . 5.000 3.514 3.468 3.566 . 0 0 "[ . 1]" 1
10 1 3 VAL HA 1 5 ILE H 5.000 . 5.000 4.337 3.720 4.982 . 0 0 "[ . 1]" 1
11 1 3 VAL HA 1 6 LEU H 5.000 . 5.000 3.470 3.197 3.862 . 0 0 "[ . 1]" 1
12 1 3 VAL HA 1 6 LEU HB2 5.000 . 5.000 2.676 2.443 3.188 . 0 0 "[ . 1]" 1
13 1 3 VAL HA 1 6 LEU HB3 5.000 3.400 5.000 4.214 3.923 4.867 . 0 0 "[ . 1]" 1
14 1 3 VAL HA 1 6 LEU MD1 5.000 . 5.000 2.393 2.272 2.690 . 0 0 "[ . 1]" 1
15 1 3 VAL HA 1 7 LYS H 5.000 . 5.000 4.683 4.142 5.010 0.010 2 0 "[ . 1]" 1
16 1 3 VAL HB 1 4 ASP H 5.000 . 5.000 3.207 2.376 4.035 . 0 0 "[ . 1]" 1
17 1 4 ASP H 1 4 ASP HB3 3.400 . 3.400 2.579 2.461 2.674 . 0 0 "[ . 1]" 1
18 1 4 ASP H 1 5 ILE H 3.400 . 3.400 2.603 2.493 2.791 . 0 0 "[ . 1]" 1
19 1 4 ASP H 1 6 LEU H 5.000 . 5.000 3.943 3.805 4.271 . 0 0 "[ . 1]" 1
20 1 4 ASP HA 1 5 ILE H 5.000 . 5.000 3.525 3.463 3.571 . 0 0 "[ . 1]" 1
21 1 4 ASP HA 1 6 LEU H 5.000 . 5.000 4.042 3.849 4.218 . 0 0 "[ . 1]" 1
22 1 4 ASP HA 1 7 LYS H 5.000 . 5.000 3.546 3.192 3.805 . 0 0 "[ . 1]" 1
23 1 4 ASP HA 1 7 LYS HB2 5.000 . 5.000 3.400 2.620 4.823 . 0 0 "[ . 1]" 1
24 1 4 ASP HA 1 7 LYS HB3 5.000 . 5.000 4.623 4.247 5.009 0.009 1 0 "[ . 1]" 1
25 1 4 ASP HA 1 8 GLY H 5.000 . 5.000 4.672 3.899 5.001 0.001 7 0 "[ . 1]" 1
26 1 4 ASP HB2 1 5 ILE H 5.000 . 5.000 3.874 3.587 4.068 . 0 0 "[ . 1]" 1
27 1 4 ASP HB3 1 5 ILE H 3.400 . 3.400 2.662 2.259 3.018 . 0 0 "[ . 1]" 1
28 1 5 ILE H 1 5 ILE HB 2.800 . 2.800 2.568 2.458 2.651 . 0 0 "[ . 1]" 1
29 1 5 ILE H 1 5 ILE MD 5.000 . 5.000 3.449 3.373 3.557 . 0 0 "[ . 1]" 1
30 1 5 ILE H 1 5 ILE HG12 5.000 . 5.000 3.310 3.057 3.641 . 0 0 "[ . 1]" 1
31 1 5 ILE H 1 5 ILE HG13 . . 3.400 1.998 1.829 2.274 . 0 0 "[ . 1]" 1
32 1 5 ILE H 1 6 LEU H 3.400 . 3.400 2.544 2.367 2.782 . 0 0 "[ . 1]" 1
33 1 5 ILE H 1 7 LYS H 5.000 . 5.000 4.335 3.920 4.627 . 0 0 "[ . 1]" 1
34 1 5 ILE HA 1 5 ILE HG12 3.400 . 3.400 2.588 2.551 2.621 . 0 0 "[ . 1]" 1
35 1 5 ILE HA 1 5 ILE HG13 . . 3.400 3.015 2.850 3.214 . 0 0 "[ . 1]" 1
36 1 5 ILE HA 1 5 ILE MG 3.400 . 3.400 2.318 2.286 2.351 . 0 0 "[ . 1]" 1
37 1 5 ILE HA 1 6 LEU H 3.400 . 3.400 3.469 3.466 3.477 0.077 1 0 "[ . 1]" 1
38 1 5 ILE HA 1 7 LYS H 5.000 . 5.000 4.418 3.881 4.822 . 0 0 "[ . 1]" 1
39 1 5 ILE HB 1 6 LEU H 3.400 . 3.400 2.914 2.904 2.930 . 0 0 "[ . 1]" 1
40 1 6 LEU H 1 6 LEU HB3 3.400 2.400 3.400 3.452 3.426 3.471 0.071 5 0 "[ . 1]" 1
41 1 6 LEU H 1 6 LEU MD1 5.000 . 5.000 3.466 3.390 3.545 . 0 0 "[ . 1]" 1
42 1 6 LEU H 1 6 LEU MD2 5.000 . 5.000 4.160 4.133 4.179 . 0 0 "[ . 1]" 1
43 1 6 LEU H 1 6 LEU HG 3.400 2.400 3.400 3.095 3.016 3.161 . 0 0 "[ . 1]" 1
44 1 6 LEU H 1 7 LYS H 3.400 . 3.400 2.631 2.464 2.774 . 0 0 "[ . 1]" 1
45 1 6 LEU HA 1 9 ALA H 5.000 . 5.000 3.540 3.136 3.892 . 0 0 "[ . 1]" 1
46 1 7 LYS H 1 7 LYS HB2 3.400 2.400 3.400 2.452 2.187 3.476 0.213 7 0 "[ . 1]" 1
47 1 7 LYS H 1 7 LYS HB3 3.400 2.400 3.400 3.346 2.988 3.450 0.050 5 0 "[ . 1]" 1
48 1 7 LYS H 1 7 LYS HD3 2.800 . 2.800 2.779 2.656 2.818 0.018 10 0 "[ . 1]" 1
49 1 7 LYS H 1 7 LYS HG2 5.000 . 5.000 3.821 1.782 4.370 0.018 1 0 "[ . 1]" 1
50 1 7 LYS H 1 8 GLY H 3.400 . 3.400 2.606 2.463 2.809 . 0 0 "[ . 1]" 1
51 1 7 LYS HA 1 7 LYS HD3 5.000 . 5.000 3.507 3.049 4.921 . 0 0 "[ . 1]" 1
52 1 7 LYS HA 1 7 LYS HG2 3.400 . 3.400 3.503 3.495 3.527 0.127 1 0 "[ . 1]" 1
53 1 7 LYS HA 1 8 GLY H 5.000 . 5.000 3.500 3.498 3.506 . 0 0 "[ . 1]" 1
54 1 7 LYS HA 1 9 ALA H 5.000 . 5.000 4.431 4.091 5.001 0.001 5 0 "[ . 1]" 1
55 1 7 LYS HA 1 10 ALA H 5.000 . 5.000 3.581 3.421 3.800 . 0 0 "[ . 1]" 1
56 1 7 LYS HB2 1 8 GLY H 5.000 3.400 5.000 3.347 3.310 3.490 0.090 3 0 "[ . 1]" 1
57 1 7 LYS HB3 1 8 GLY H 5.000 . 5.000 3.554 3.321 4.233 . 0 0 "[ . 1]" 1
58 1 7 LYS HD3 1 7 LYS HG2 2.800 . 2.800 2.580 2.420 2.656 . 0 0 "[ . 1]" 1
59 1 8 GLY H 1 8 GLY HA3 2.800 . 2.800 2.306 2.297 2.314 . 0 0 "[ . 1]" 1
60 1 8 GLY H 1 9 ALA H 2.800 . 2.800 2.630 2.467 2.767 . 0 0 "[ . 1]" 1
61 1 8 GLY HA2 1 9 ALA H 5.000 . 5.000 3.548 3.520 3.575 . 0 0 "[ . 1]" 1
62 1 8 GLY HA3 1 9 ALA H 5.000 . 5.000 2.793 2.613 2.893 . 0 0 "[ . 1]" 1
63 1 9 ALA H 1 9 ALA HA 2.800 . 2.800 2.792 2.756 2.815 0.015 3 0 "[ . 1]" 1
64 1 9 ALA H 1 9 ALA MB 3.400 . 3.400 2.212 2.191 2.228 . 0 0 "[ . 1]" 1
65 1 9 ALA H 1 10 ALA H 2.800 . 2.800 2.718 2.642 2.804 0.004 9 0 "[ . 1]" 1
66 1 9 ALA HA 1 10 ALA H 5.000 . 5.000 3.509 3.495 3.534 . 0 0 "[ . 1]" 1
67 1 9 ALA HA 1 11 LYS H 5.000 . 5.000 4.521 4.421 4.617 . 0 0 "[ . 1]" 1
68 1 9 ALA HA 1 12 ASP H 5.000 . 5.000 3.175 3.112 3.296 . 0 0 "[ . 1]" 1
69 1 9 ALA HA 1 12 ASP HB2 5.000 . 5.000 2.303 2.275 2.359 . 0 0 "[ . 1]" 1
70 1 9 ALA HA 1 12 ASP HB3 5.000 . 5.000 2.351 2.279 2.532 . 0 0 "[ . 1]" 1
71 1 9 ALA HA 1 13 ILE H 5.000 . 5.000 5.031 5.005 5.048 0.048 9 0 "[ . 1]" 1
72 1 10 ALA H 1 10 ALA HA 2.800 . 2.800 2.799 2.789 2.805 0.005 9 0 "[ . 1]" 1
73 1 10 ALA H 1 10 ALA MB 2.800 . 2.800 2.223 2.206 2.237 . 0 0 "[ . 1]" 1
74 1 10 ALA H 1 11 LYS H . . 2.800 2.814 2.804 2.833 0.033 1 0 "[ . 1]" 1
75 1 10 ALA HA 1 13 ILE H 5.000 . 5.000 4.668 4.398 4.796 . 0 0 "[ . 1]" 1
76 1 10 ALA MB 1 11 LYS H 5.000 . 5.000 2.300 2.257 2.361 . 0 0 "[ . 1]" 1
77 1 11 LYS H 1 11 LYS HA 2.800 . 2.800 2.865 2.850 2.872 0.072 3 0 "[ . 1]" 1
78 1 11 LYS H 1 11 LYS HB3 2.800 . 2.800 2.419 2.412 2.429 . 0 0 "[ . 1]" 1
79 1 11 LYS H 1 11 LYS HD2 5.000 . 5.000 4.916 4.897 4.935 . 0 0 "[ . 1]" 1
80 1 11 LYS H 1 11 LYS HG3 5.000 . 5.000 4.410 4.406 4.414 . 0 0 "[ . 1]" 1
81 1 11 LYS H 1 12 ASP H 2.800 . 2.800 2.426 2.404 2.467 . 0 0 "[ . 1]" 1
82 1 11 LYS HA 1 11 LYS HB3 2.800 . 2.800 2.974 2.972 2.975 0.175 6 0 "[ . 1]" 1
83 1 11 LYS HA 1 11 LYS HD2 3.400 . 3.400 3.530 3.526 3.534 0.134 4 0 "[ . 1]" 1
84 1 11 LYS HA 1 11 LYS HG3 3.400 2.400 3.400 2.363 2.350 2.378 0.050 3 0 "[ . 1]" 1
85 1 11 LYS HA 1 12 ASP H 5.000 . 5.000 3.475 3.464 3.493 . 0 0 "[ . 1]" 1
86 1 11 LYS HA 1 13 ILE HG12 5.000 . 5.000 5.121 5.041 5.160 0.160 4 0 "[ . 1]" 1
87 1 11 LYS HA 1 13 ILE MG 5.000 . 5.000 4.277 4.186 4.321 . 0 0 "[ . 1]" 1
88 1 11 LYS HB2 1 11 LYS HD2 3.400 . 3.400 2.298 2.295 2.303 . 0 0 "[ . 1]" 1
89 1 11 LYS HB3 1 11 LYS HD2 3.400 . 3.400 3.442 3.439 3.445 0.045 5 0 "[ . 1]" 1
90 1 11 LYS HB3 1 11 LYS HD3 2.800 . 2.800 2.861 2.856 2.865 0.065 3 0 "[ . 1]" 1
91 1 11 LYS HB3 1 11 LYS HE2 5.000 . 5.000 4.549 4.355 5.022 0.022 5 0 "[ . 1]" 1
92 1 11 LYS HB3 1 11 LYS HE3 5.000 . 5.000 4.806 4.351 5.021 0.021 8 0 "[ . 1]" 1
93 1 11 LYS HB3 1 12 ASP H . . 2.800 2.922 2.855 2.955 0.155 3 0 "[ . 1]" 1
94 1 11 LYS HD3 1 11 LYS HG3 2.800 . 2.800 2.993 2.992 2.995 0.195 7 0 "[ . 1]" 1
95 1 12 ASP H 1 12 ASP HB2 3.400 . 3.400 2.508 2.412 2.571 . 0 0 "[ . 1]" 1
96 1 12 ASP H 1 12 ASP HB3 3.400 . 3.400 2.643 2.598 2.716 . 0 0 "[ . 1]" 1
97 1 12 ASP H 1 13 ILE H . . 2.800 2.715 2.708 2.726 . 0 0 "[ . 1]" 1
98 1 12 ASP HA 1 13 ILE H 5.000 . 5.000 3.290 3.265 3.345 . 0 0 "[ . 1]" 1
99 1 12 ASP HA 1 14 ALA H 5.000 . 5.000 4.249 4.190 4.382 . 0 0 "[ . 1]" 1
100 1 12 ASP HA 1 15 GLY H 5.000 . 5.000 3.226 3.111 3.341 . 0 0 "[ . 1]" 1
101 1 12 ASP HB2 1 13 ILE H 5.000 . 5.000 4.204 4.125 4.245 . 0 0 "[ . 1]" 1
102 1 12 ASP HB3 1 13 ILE H 5.000 . 5.000 3.314 3.242 3.353 . 0 0 "[ . 1]" 1
103 1 13 ILE H 1 13 ILE HB 2.800 . 2.800 2.156 2.022 2.218 . 0 0 "[ . 1]" 1
104 1 13 ILE H 1 13 ILE MD 5.000 . 5.000 3.549 3.331 4.049 . 0 0 "[ . 1]" 1
105 1 13 ILE H 1 13 ILE HG12 5.000 . 5.000 3.455 2.831 3.721 . 0 0 "[ . 1]" 1
106 1 13 ILE H 1 13 ILE HG13 3.400 2.400 3.400 2.710 2.382 3.469 0.069 2 0 "[ . 1]" 1
107 1 13 ILE H 1 14 ALA H 2.800 . 2.800 2.814 2.811 2.816 0.016 1 0 "[ . 1]" 1
108 1 13 ILE HA 1 13 ILE HG12 . . 3.400 2.457 2.221 2.560 . 0 0 "[ . 1]" 1
109 1 13 ILE HA 1 13 ILE HG13 3.400 . 3.400 2.903 2.637 3.514 0.114 10 0 "[ . 1]" 1
110 1 13 ILE HA 1 14 ALA H 5.000 . 5.000 3.543 3.519 3.554 . 0 0 "[ . 1]" 1
111 1 13 ILE HA 1 15 GLY H 5.000 . 5.000 4.290 4.066 4.559 . 0 0 "[ . 1]" 1
112 1 13 ILE HA 1 16 HIS H . . 3.400 3.370 3.280 3.405 0.005 1 0 "[ . 1]" 1
113 1 13 ILE HA 1 16 HIS HB3 3.400 . 3.400 2.694 2.447 2.891 . 0 0 "[ . 1]" 1
114 1 13 ILE HA 1 16 HIS HD2 5.000 . 5.000 4.856 4.194 5.003 0.003 9 0 "[ . 1]" 1
115 1 13 ILE HA 1 17 LEU H 5.000 . 5.000 4.189 3.796 4.561 . 0 0 "[ . 1]" 1
116 1 13 ILE HB 1 14 ALA H 2.800 . 2.800 2.336 2.289 2.446 . 0 0 "[ . 1]" 1
117 1 13 ILE MD 1 14 ALA H 5.000 . 5.000 4.201 4.135 4.349 . 0 0 "[ . 1]" 1
118 1 13 ILE HG13 1 13 ILE MG 5.000 3.400 5.000 3.018 2.634 3.182 0.766 10 3 "[ - . * +]" 1
119 1 14 ALA H 1 14 ALA HA 2.800 . 2.800 2.780 2.753 2.801 0.001 3 0 "[ . 1]" 1
120 1 14 ALA H 1 14 ALA MB 3.400 . 3.400 2.218 2.177 2.244 . 0 0 "[ . 1]" 1
121 1 14 ALA H 1 15 GLY H . . 2.800 2.773 2.698 2.808 0.008 2 0 "[ . 1]" 1
122 1 14 ALA HA 1 15 GLY H 5.000 . 5.000 3.527 3.509 3.553 . 0 0 "[ . 1]" 1
123 1 14 ALA HA 1 16 HIS H 5.000 . 5.000 4.384 4.209 4.766 . 0 0 "[ . 1]" 1
124 1 14 ALA HA 1 18 ALA H 5.000 . 5.000 4.286 3.789 4.753 . 0 0 "[ . 1]" 1
125 1 14 ALA MB 1 15 GLY H 5.000 . 5.000 2.587 2.444 2.675 . 0 0 "[ . 1]" 1
126 1 15 GLY H 1 15 GLY HA3 2.800 . 2.800 2.309 2.308 2.311 . 0 0 "[ . 1]" 1
127 1 15 GLY H 1 16 HIS H 2.800 . 2.800 2.533 2.508 2.626 . 0 0 "[ . 1]" 1
128 1 15 GLY H 1 17 LEU H 5.000 . 5.000 4.258 4.019 4.447 . 0 0 "[ . 1]" 1
129 1 15 GLY HA3 1 16 HIS H 5.000 . 5.000 2.888 2.715 2.947 . 0 0 "[ . 1]" 1
130 1 15 GLY HA3 1 18 ALA MB 5.000 . 5.000 3.878 3.733 3.988 . 0 0 "[ . 1]" 1
131 1 15 GLY HA3 1 19 SER H 5.000 . 5.000 4.863 4.603 5.005 0.005 5 0 "[ . 1]" 1
132 1 16 HIS H 1 16 HIS HB3 2.800 . 2.800 2.428 2.390 2.458 . 0 0 "[ . 1]" 1
133 1 16 HIS H 1 16 HIS HD2 5.000 . 5.000 5.009 4.993 5.019 0.019 2 0 "[ . 1]" 1
134 1 16 HIS H 1 17 LEU H . . 2.800 2.699 2.548 2.770 . 0 0 "[ . 1]" 1
135 1 16 HIS H 1 18 ALA H 5.000 . 5.000 3.964 3.761 4.234 . 0 0 "[ . 1]" 1
136 1 16 HIS HA 1 16 HIS HD2 5.000 . 5.000 4.416 4.216 4.619 . 0 0 "[ . 1]" 1
137 1 16 HIS HA 1 17 LEU H 5.000 . 5.000 3.560 3.535 3.578 . 0 0 "[ . 1]" 1
138 1 16 HIS HA 1 18 ALA H 5.000 . 5.000 4.350 4.159 4.582 . 0 0 "[ . 1]" 1
139 1 16 HIS HA 1 19 SER H 5.000 . 5.000 3.849 3.756 3.953 . 0 0 "[ . 1]" 1
140 1 16 HIS HB3 1 16 HIS HD2 3.400 . 3.400 2.815 2.756 2.887 . 0 0 "[ . 1]" 1
141 1 16 HIS HB3 1 17 LEU H 3.400 . 3.400 2.530 2.425 2.699 . 0 0 "[ . 1]" 1
142 1 17 LEU H 1 17 LEU HA 2.800 . 2.800 2.826 2.802 2.842 0.042 10 0 "[ . 1]" 1
143 1 17 LEU H 1 17 LEU HB2 3.400 . 3.400 2.731 2.127 3.540 0.140 2 0 "[ . 1]" 1
144 1 17 LEU H 1 17 LEU HB3 2.800 . 2.800 2.585 2.170 2.883 0.083 3 0 "[ . 1]" 1
145 1 17 LEU H 1 17 LEU MD1 5.000 . 5.000 3.998 3.590 4.143 . 0 0 "[ . 1]" 1
146 1 17 LEU H 1 17 LEU MD2 5.000 . 5.000 3.630 3.084 4.226 . 0 0 "[ . 1]" 1
147 1 17 LEU H 1 17 LEU HG 5.000 . 5.000 3.751 2.531 4.573 . 0 0 "[ . 1]" 1
148 1 17 LEU H 1 18 ALA H 2.800 . 2.800 2.590 2.520 2.675 . 0 0 "[ . 1]" 1
149 1 17 LEU H 1 19 SER H 5.000 . 5.000 4.545 4.367 4.670 . 0 0 "[ . 1]" 1
150 1 17 LEU HA 1 17 LEU HB2 2.800 . 2.800 2.509 2.290 2.684 . 0 0 "[ . 1]" 1
151 1 17 LEU HA 1 17 LEU HB3 . . 2.800 2.833 2.586 2.991 0.191 5 0 "[ . 1]" 1
152 1 17 LEU HA 1 18 ALA H 5.000 . 5.000 3.519 3.498 3.550 . 0 0 "[ . 1]" 1
153 1 17 LEU HA 1 20 LYS H . . 3.400 3.436 3.425 3.455 0.055 1 0 "[ . 1]" 1
154 1 17 LEU HA 1 20 LYS HB3 3.400 . 3.400 3.458 3.451 3.472 0.072 9 0 "[ . 1]" 1
155 1 17 LEU HB2 1 18 ALA H 5.000 . 5.000 3.831 3.513 4.200 . 0 0 "[ . 1]" 1
156 1 17 LEU HB3 1 18 ALA H 5.000 . 5.000 3.130 2.554 3.847 . 0 0 "[ . 1]" 1
157 1 18 ALA H 1 18 ALA MB 3.400 . 3.400 2.225 2.210 2.241 . 0 0 "[ . 1]" 1
158 1 18 ALA H 1 19 SER H 2.800 . 2.800 2.835 2.812 2.854 0.054 7 0 "[ . 1]" 1
159 1 18 ALA H 1 20 LYS H 5.000 . 5.000 3.857 3.802 3.934 . 0 0 "[ . 1]" 1
160 1 18 ALA HA 1 21 VAL H 5.000 . 5.000 3.310 3.260 3.372 . 0 0 "[ . 1]" 1
161 1 18 ALA HA 1 21 VAL HB 5.000 . 5.000 2.855 2.662 2.985 . 0 0 "[ . 1]" 1
162 1 18 ALA HA 1 22 MET H 3.400 . 3.400 3.498 3.490 3.508 0.108 9 0 "[ . 1]" 1
163 1 18 ALA MB 1 19 SER H 5.000 . 5.000 2.195 2.128 2.252 . 0 0 "[ . 1]" 1
164 1 19 SER H 1 19 SER HA 2.800 . 2.800 2.772 2.766 2.784 . 0 0 "[ . 1]" 1
165 1 19 SER H 1 19 SER HB2 3.400 2.400 3.400 3.413 3.411 3.415 0.015 3 0 "[ . 1]" 1
166 1 19 SER H 1 19 SER HB3 2.800 . 2.800 2.109 2.107 2.111 . 0 0 "[ . 1]" 1
167 1 19 SER H 1 20 LYS H 2.800 . 2.800 2.742 2.726 2.759 . 0 0 "[ . 1]" 1
168 1 19 SER HA 1 19 SER HB2 2.800 . 2.800 2.274 2.272 2.275 . 0 0 "[ . 1]" 1
169 1 19 SER HA 1 19 SER HB3 . . 2.800 2.745 2.742 2.750 . 0 0 "[ . 1]" 1
170 1 19 SER HA 1 22 MET H 3.400 . 3.400 3.445 3.442 3.450 0.050 8 0 "[ . 1]" 1
171 1 19 SER HA 1 22 MET HB3 3.400 . 3.400 3.274 3.192 3.412 0.012 7 0 "[ . 1]" 1
172 1 19 SER HA 1 23 ASN H 5.000 . 5.000 3.358 3.150 3.680 . 0 0 "[ . 1]" 1
173 1 19 SER HB2 1 20 LYS H 5.000 . 5.000 4.123 4.077 4.152 . 0 0 "[ . 1]" 1
174 1 19 SER HB3 1 20 LYS H 5.000 . 5.000 3.476 3.423 3.505 . 0 0 "[ . 1]" 1
175 1 20 LYS H 1 20 LYS HA 2.800 . 2.800 2.824 2.810 2.833 0.033 5 0 "[ . 1]" 1
176 1 20 LYS H 1 20 LYS HB2 2.800 . 2.800 2.052 2.037 2.076 . 0 0 "[ . 1]" 1
177 1 20 LYS H 1 20 LYS HD2 5.000 . 5.000 4.506 2.666 5.025 0.025 9 0 "[ . 1]" 1
178 1 20 LYS H 1 20 LYS HD3 5.000 . 5.000 4.569 3.244 4.962 . 0 0 "[ . 1]" 1
179 1 20 LYS H 1 20 LYS HG2 5.000 . 5.000 3.976 3.405 4.250 . 0 0 "[ . 1]" 1
180 1 20 LYS H 1 21 VAL H 2.800 . 2.800 2.688 2.621 2.749 . 0 0 "[ . 1]" 1
181 1 20 LYS HA 1 20 LYS HD3 5.000 . 5.000 3.674 2.283 4.404 . 0 0 "[ . 1]" 1
182 1 20 LYS HA 1 20 LYS HE2 5.000 . 5.000 4.540 4.225 4.701 . 0 0 "[ . 1]" 1
183 1 20 LYS HA 1 20 LYS HE3 5.000 . 5.000 4.767 4.438 4.975 . 0 0 "[ . 1]" 1
184 1 20 LYS HA 1 20 LYS HG2 3.400 . 3.400 2.464 2.278 3.499 0.099 5 0 "[ . 1]" 1
185 1 20 LYS HA 1 20 LYS HG3 3.400 . 3.400 2.783 2.242 3.500 0.100 6 0 "[ . 1]" 1
186 1 20 LYS HA 1 21 VAL H 5.000 . 5.000 3.554 3.549 3.561 . 0 0 "[ . 1]" 1
187 1 20 LYS HA 1 23 ASN H 5.000 . 5.000 4.051 3.976 4.102 . 0 0 "[ . 1]" 1
188 1 20 LYS HA 1 23 ASN HB2 5.000 . 5.000 4.161 3.879 4.394 . 0 0 "[ . 1]" 1
189 1 20 LYS HA 1 23 ASN HB3 5.000 . 5.000 3.556 3.338 3.696 . 0 0 "[ . 1]" 1
190 1 20 LYS HB2 1 21 VAL H 2.800 . 2.800 2.848 2.822 2.881 0.081 10 0 "[ . 1]" 1
191 1 20 LYS HB3 1 21 VAL H 3.400 . 3.400 2.789 2.651 2.994 . 0 0 "[ . 1]" 1
192 1 21 VAL H 1 21 VAL HA . . 2.800 2.854 2.853 2.855 0.055 7 0 "[ . 1]" 1
193 1 21 VAL H 1 21 VAL HB . . 2.800 2.535 2.493 2.568 . 0 0 "[ . 1]" 1
194 1 21 VAL H 1 22 MET H . . 2.800 2.539 2.523 2.555 . 0 0 "[ . 1]" 1
195 1 21 VAL HA 1 21 VAL MG1 2.800 . 2.800 2.267 2.255 2.281 . 0 0 "[ . 1]" 1
196 1 21 VAL HA 1 21 VAL MG2 3.400 . 3.400 2.431 2.405 2.449 . 0 0 "[ . 1]" 1
197 1 21 VAL HA 1 22 MET H 3.400 . 3.400 3.527 3.520 3.533 0.133 2 0 "[ . 1]" 1
198 1 21 VAL HA 1 24 LYS H 3.400 . 3.400 3.412 3.399 3.425 0.025 2 0 "[ . 1]" 1
199 1 21 VAL HA 1 24 LYS HB3 3.400 . 3.400 2.704 2.329 3.022 . 0 0 "[ . 1]" 1
200 1 21 VAL HA 1 25 LEU H 5.000 . 5.000 4.334 3.644 4.610 . 0 0 "[ . 1]" 1
201 1 22 MET H 1 22 MET HA . . 2.800 2.807 2.801 2.814 0.014 4 0 "[ . 1]" 1
202 1 22 MET H 1 22 MET HB2 . . 2.800 2.101 2.098 2.104 . 0 0 "[ . 1]" 1
203 1 22 MET H 1 22 MET HB3 3.400 . 3.400 3.407 3.398 3.418 0.018 9 0 "[ . 1]" 1
204 1 22 MET H 1 22 MET HG2 5.000 . 5.000 3.705 3.175 4.279 . 0 0 "[ . 1]" 1
205 1 22 MET H 1 22 MET HG3 5.000 . 5.000 3.937 3.237 4.217 . 0 0 "[ . 1]" 1
206 1 22 MET H 1 23 ASN H 2.800 . 2.800 2.803 2.794 2.811 0.011 7 0 "[ . 1]" 1
207 1 22 MET HA 1 22 MET HB2 . . 2.800 2.906 2.903 2.911 0.111 9 0 "[ . 1]" 1
208 1 22 MET HA 1 22 MET HB3 2.800 . 2.800 2.782 2.771 2.790 . 0 0 "[ . 1]" 1
209 1 22 MET HA 1 23 ASN H 5.000 . 5.000 3.560 3.557 3.563 . 0 0 "[ . 1]" 1
210 1 22 MET HB2 1 23 ASN H 2.800 . 2.800 2.817 2.809 2.821 0.021 6 0 "[ . 1]" 1
211 1 22 MET HB3 1 23 ASN H 3.400 . 3.400 2.818 2.773 2.867 . 0 0 "[ . 1]" 1
212 1 22 MET HG2 1 23 ASN H 5.000 . 5.000 4.864 4.808 4.993 . 0 0 "[ . 1]" 1
213 1 22 MET HG3 1 23 ASN H 5.000 . 5.000 4.898 4.801 4.989 . 0 0 "[ . 1]" 1
214 1 23 ASN H 1 23 ASN HA . . 2.800 2.801 2.773 2.833 0.033 9 0 "[ . 1]" 1
215 1 23 ASN H 1 23 ASN HB2 . . 2.800 2.368 2.277 2.600 . 0 0 "[ . 1]" 1
216 1 23 ASN H 1 23 ASN HB3 . . 2.800 2.702 2.451 2.803 0.003 8 0 "[ . 1]" 1
217 1 23 ASN HA 1 23 ASN HB3 . . 2.800 2.989 2.979 2.998 0.198 6 0 "[ . 1]" 1
218 1 24 LYS H 1 24 LYS HA 2.800 . 2.800 2.806 2.760 2.824 0.024 1 0 "[ . 1]" 1
219 1 24 LYS H 1 24 LYS HB3 2.800 . 2.800 2.610 2.457 2.727 . 0 0 "[ . 1]" 1
220 1 24 LYS H 1 25 LEU H 2.800 . 2.800 2.721 2.600 2.807 0.007 2 0 "[ . 1]" 1
221 1 24 LYS HB2 1 24 LYS HG3 2.800 . 2.800 2.473 2.263 2.610 . 0 0 "[ . 1]" 1
222 1 25 LEU H 1 25 LEU HA 2.800 . 2.800 2.820 2.808 2.825 0.025 5 0 "[ . 1]" 1
223 1 25 LEU H 1 25 LEU HB2 . . 3.400 2.232 2.204 2.246 . 0 0 "[ . 1]" 1
224 1 25 LEU H 1 25 LEU HB3 2.800 . 2.800 2.819 2.811 2.823 0.023 9 0 "[ . 1]" 1
225 1 25 LEU H 1 25 LEU MD1 5.000 . 5.000 4.141 4.135 4.185 . 0 0 "[ . 1]" 1
226 1 25 LEU H 1 25 LEU MD2 5.000 . 5.000 3.674 3.606 4.162 . 0 0 "[ . 1]" 1
227 1 25 LEU HA 1 25 LEU HB2 . . 2.800 2.628 2.621 2.631 . 0 0 "[ . 1]" 1
228 1 25 LEU HA 1 25 LEU HB3 . . 2.800 2.975 2.974 2.976 0.176 7 0 "[ . 1]" 1
229 1 25 LEU HA 1 25 LEU MD2 3.400 . 3.400 2.153 2.117 2.454 . 0 0 "[ . 1]" 1
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