NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
614692 |
5u9r   |
30212 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5u9r
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 205
_Distance_constraint_stats_list.Viol_count 354
_Distance_constraint_stats_list.Viol_total 194.304
_Distance_constraint_stats_list.Viol_max 0.242
_Distance_constraint_stats_list.Viol_rms 0.0336
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0095
_Distance_constraint_stats_list.Viol_average_violations_only 0.0549
_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 0.000 0.000 . 0 "[ . 1]"
1 3 VAL 0.124 0.027 3 0 "[ . 1]"
1 4 ASP 0.151 0.044 4 0 "[ . 1]"
1 5 ILE 1.926 0.141 10 0 "[ . 1]"
1 6 LEU 2.791 0.141 10 0 "[ . 1]"
1 7 LYS 2.953 0.200 3 0 "[ . 1]"
1 8 GLY 0.077 0.058 1 0 "[ . 1]"
1 9 ALA 0.207 0.040 10 0 "[ . 1]"
1 10 ALA 0.214 0.033 1 0 "[ . 1]"
1 11 LYS 1.766 0.089 8 0 "[ . 1]"
1 12 ASP 0.987 0.089 8 0 "[ . 1]"
1 13 ILE 0.230 0.031 5 0 "[ . 1]"
1 14 ALA 0.053 0.016 6 0 "[ . 1]"
1 15 GLY 0.115 0.019 4 0 "[ . 1]"
1 16 HIS 2.405 0.173 4 0 "[ . 1]"
1 17 LEU 2.181 0.202 5 0 "[ . 1]"
1 18 ALA 0.481 0.058 4 0 "[ . 1]"
1 19 SER 0.315 0.024 8 0 "[ . 1]"
1 20 LYS 4.864 0.242 3 0 "[ . 1]"
1 21 VAL 0.386 0.060 4 0 "[ . 1]"
1 22 MET 0.701 0.052 8 0 "[ . 1]"
1 23 ASN 0.373 0.046 9 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 3 VAL H 5.500 . 5.500 3.522 3.496 3.544 . 0 0 "[ . 1]" 1
2 1 2 VAL HA 1 4 ASP H 5.500 . 5.500 4.363 4.134 4.888 . 0 0 "[ . 1]" 1
3 1 3 VAL H 1 3 VAL HA 2.800 . 2.800 2.809 2.784 2.827 0.027 3 0 "[ . 1]" 1
4 1 3 VAL H 1 3 VAL HB 2.800 . 2.800 2.573 2.404 2.646 . 0 0 "[ . 1]" 1
5 1 3 VAL H 1 4 ASP H . . 2.800 2.719 2.619 2.803 0.003 3 0 "[ . 1]" 1
6 1 3 VAL H 1 5 ILE H 5.500 . 5.500 4.058 3.869 4.203 . 0 0 "[ . 1]" 1
7 1 3 VAL HA 1 4 ASP H 5.500 . 5.500 3.543 3.516 3.575 . 0 0 "[ . 1]" 1
8 1 3 VAL HA 1 5 ILE H 5.500 . 5.500 4.041 3.798 4.261 . 0 0 "[ . 1]" 1
9 1 3 VAL HA 1 6 LEU H 5.500 . 5.500 3.382 3.237 3.569 . 0 0 "[ . 1]" 1
10 1 3 VAL HA 1 6 LEU HB2 5.500 . 5.500 4.602 4.341 4.879 . 0 0 "[ . 1]" 1
11 1 3 VAL HA 1 6 LEU HB3 3.400 . 3.400 3.176 2.765 3.409 0.009 5 0 "[ . 1]" 1
12 1 3 VAL HA 1 6 LEU MD1 5.500 . 5.500 4.360 3.813 4.682 . 0 0 "[ . 1]" 1
13 1 3 VAL HA 1 6 LEU MD2 5.500 . 5.500 2.167 2.097 2.271 . 0 0 "[ . 1]" 1
14 1 3 VAL HA 1 7 LYS H 5.500 . 5.500 4.422 3.667 5.205 . 0 0 "[ . 1]" 1
15 1 3 VAL HB 1 4 ASP H 5.500 . 5.500 3.205 2.201 3.901 . 0 0 "[ . 1]" 1
16 1 3 VAL MG1 1 4 ASP H 5.500 . 5.500 2.731 1.862 3.699 . 0 0 "[ . 1]" 1
17 1 3 VAL MG2 1 4 ASP H 5.500 . 5.500 3.561 3.216 3.872 . 0 0 "[ . 1]" 1
18 1 4 ASP H 1 4 ASP HB3 3.400 . 3.400 2.700 2.410 3.416 0.016 7 0 "[ . 1]" 1
19 1 4 ASP H 1 5 ILE H 2.800 . 2.800 2.670 2.537 2.813 0.013 9 0 "[ . 1]" 1
20 1 4 ASP H 1 6 LEU H 5.500 . 5.500 4.330 4.079 4.646 . 0 0 "[ . 1]" 1
21 1 4 ASP HA 1 5 ILE H 5.500 . 5.500 3.498 3.493 3.504 . 0 0 "[ . 1]" 1
22 1 4 ASP HA 1 7 LYS H 5.500 . 5.500 3.857 3.615 3.980 . 0 0 "[ . 1]" 1
23 1 4 ASP HA 1 7 LYS HB2 5.500 . 5.500 5.063 4.463 5.544 0.044 4 0 "[ . 1]" 1
24 1 4 ASP HA 1 7 LYS HB3 5.500 . 5.500 3.650 2.884 5.024 . 0 0 "[ . 1]" 1
25 1 4 ASP HA 1 8 GLY H 5.500 . 5.500 4.591 3.696 5.503 0.003 3 0 "[ . 1]" 1
26 1 4 ASP HB2 1 5 ILE H 5.500 . 5.500 3.890 3.119 4.079 . 0 0 "[ . 1]" 1
27 1 4 ASP HB3 1 5 ILE H 3.400 . 3.400 2.903 2.833 3.415 0.015 7 0 "[ . 1]" 1
28 1 5 ILE H 1 5 ILE HA 2.800 . 2.800 2.856 2.835 2.871 0.071 9 0 "[ . 1]" 1
29 1 5 ILE H 1 5 ILE HB 2.800 . 2.800 2.454 2.400 2.526 . 0 0 "[ . 1]" 1
30 1 5 ILE H 1 5 ILE MD 5.500 . 5.500 3.462 3.410 3.530 . 0 0 "[ . 1]" 1
31 1 5 ILE H 1 5 ILE HG12 5.500 . 5.500 3.558 3.344 3.660 . 0 0 "[ . 1]" 1
32 1 5 ILE H 1 5 ILE HG13 3.400 . 3.400 2.217 2.063 2.333 . 0 0 "[ . 1]" 1
33 1 5 ILE H 1 6 LEU H . . 2.800 2.535 2.476 2.632 . 0 0 "[ . 1]" 1
34 1 5 ILE H 1 7 LYS H 5.500 . 5.500 4.028 3.617 4.437 . 0 0 "[ . 1]" 1
35 1 5 ILE HA 1 5 ILE HG12 3.400 . 3.400 2.557 2.506 2.607 . 0 0 "[ . 1]" 1
36 1 5 ILE HA 1 5 ILE HG13 . . 3.400 2.893 2.819 3.046 . 0 0 "[ . 1]" 1
37 1 5 ILE HA 1 5 ILE MG 3.400 . 3.400 2.332 2.303 2.362 . 0 0 "[ . 1]" 1
38 1 5 ILE HA 1 6 LEU H 3.400 . 3.400 3.517 3.492 3.541 0.141 10 0 "[ . 1]" 1
39 1 5 ILE HA 1 9 ALA H 5.500 . 5.500 4.479 3.576 5.044 . 0 0 "[ . 1]" 1
40 1 5 ILE HB 1 6 LEU H . . 2.800 2.612 2.256 2.841 0.041 4 0 "[ . 1]" 1
41 1 5 ILE HG13 1 6 LEU H 5.500 . 5.500 4.243 4.077 4.395 . 0 0 "[ . 1]" 1
42 1 5 ILE MG 1 6 LEU H 5.500 . 5.500 3.417 3.141 3.704 . 0 0 "[ . 1]" 1
43 1 6 LEU H 1 6 LEU HA 2.800 . 2.800 2.806 2.778 2.838 0.038 6 0 "[ . 1]" 1
44 1 6 LEU H 1 6 LEU HB2 3.400 . 3.400 3.493 3.480 3.508 0.108 1 0 "[ . 1]" 1
45 1 6 LEU H 1 6 LEU HB3 2.800 . 2.800 2.184 2.161 2.207 . 0 0 "[ . 1]" 1
46 1 6 LEU H 1 6 LEU MD1 5.500 . 5.500 4.038 4.001 4.076 . 0 0 "[ . 1]" 1
47 1 6 LEU H 1 6 LEU MD2 5.500 . 5.500 3.459 3.384 3.519 . 0 0 "[ . 1]" 1
48 1 6 LEU H 1 6 LEU HG . . 2.800 2.837 2.793 2.879 0.079 3 0 "[ . 1]" 1
49 1 6 LEU H 1 7 LYS H 2.800 . 2.800 2.696 2.591 2.799 . 0 0 "[ . 1]" 1
50 1 6 LEU HA 1 7 LYS H 5.500 . 5.500 3.512 3.439 3.591 . 0 0 "[ . 1]" 1
51 1 6 LEU HA 1 8 GLY H 5.500 . 5.500 4.210 4.062 4.425 . 0 0 "[ . 1]" 1
52 1 6 LEU HA 1 9 ALA H 5.500 . 5.500 3.713 3.589 3.914 . 0 0 "[ . 1]" 1
53 1 6 LEU HA 1 10 ALA H 5.500 . 5.500 4.686 3.807 5.181 . 0 0 "[ . 1]" 1
54 1 6 LEU HB2 1 7 LYS H 5.500 3.900 5.500 4.158 3.939 4.344 . 0 0 "[ . 1]" 1
55 1 7 LYS H 1 7 LYS HB2 3.400 2.400 3.400 3.410 3.349 3.547 0.147 1 0 "[ . 1]" 1
56 1 7 LYS H 1 7 LYS HB3 3.400 2.400 3.400 2.292 2.200 2.699 0.200 3 0 "[ . 1]" 1
57 1 7 LYS H 1 7 LYS HD2 2.800 . 2.800 2.847 2.817 2.882 0.082 7 0 "[ . 1]" 1
58 1 7 LYS H 1 7 LYS HG2 5.500 . 5.500 3.686 1.794 4.349 0.006 1 0 "[ . 1]" 1
59 1 7 LYS H 1 8 GLY H . . 2.800 2.412 2.369 2.532 . 0 0 "[ . 1]" 1
60 1 7 LYS HA 1 7 LYS HD2 5.500 . 5.500 4.036 3.839 4.521 . 0 0 "[ . 1]" 1
61 1 7 LYS HA 1 7 LYS HG2 3.400 . 3.400 3.219 3.071 3.536 0.136 7 0 "[ . 1]" 1
62 1 7 LYS HA 1 8 GLY H 5.500 . 5.500 3.486 3.481 3.497 . 0 0 "[ . 1]" 1
63 1 7 LYS HA 1 9 ALA H 5.500 . 5.500 4.361 3.955 4.919 . 0 0 "[ . 1]" 1
64 1 7 LYS HA 1 10 ALA H 5.500 . 5.500 3.487 3.221 3.815 . 0 0 "[ . 1]" 1
65 1 7 LYS HB2 1 8 GLY H 5.500 3.900 5.500 4.228 3.842 4.344 0.058 1 0 "[ . 1]" 1
66 1 7 LYS HB3 1 8 GLY H 5.500 . 5.500 3.553 3.360 4.092 . 0 0 "[ . 1]" 1
67 1 7 LYS HD2 1 7 LYS HG2 2.800 . 2.800 2.728 2.490 2.833 0.033 2 0 "[ . 1]" 1
68 1 8 GLY H 1 8 GLY HA3 2.800 . 2.800 2.305 2.300 2.312 . 0 0 "[ . 1]" 1
69 1 8 GLY H 1 9 ALA H 2.800 . 2.800 2.683 2.491 2.808 0.008 3 0 "[ . 1]" 1
70 1 8 GLY H 1 10 ALA H 5.500 . 5.500 4.164 3.808 4.557 . 0 0 "[ . 1]" 1
71 1 8 GLY HA2 1 9 ALA H 5.500 . 5.500 3.546 3.510 3.577 . 0 0 "[ . 1]" 1
72 1 8 GLY HA3 1 9 ALA H 3.400 . 3.400 2.791 2.605 2.940 . 0 0 "[ . 1]" 1
73 1 9 ALA H 1 9 ALA HA 2.800 . 2.800 2.813 2.757 2.840 0.040 10 0 "[ . 1]" 1
74 1 9 ALA H 1 9 ALA MB 3.400 . 3.400 2.220 2.203 2.241 . 0 0 "[ . 1]" 1
75 1 9 ALA H 1 10 ALA H 2.800 . 2.800 2.689 2.577 2.809 0.009 1 0 "[ . 1]" 1
76 1 9 ALA H 1 11 LYS H 5.500 . 5.500 4.238 4.068 4.598 . 0 0 "[ . 1]" 1
77 1 9 ALA HA 1 10 ALA H 5.500 . 5.500 3.539 3.514 3.571 . 0 0 "[ . 1]" 1
78 1 9 ALA HA 1 11 LYS H 5.500 . 5.500 4.416 4.172 4.962 . 0 0 "[ . 1]" 1
79 1 9 ALA HA 1 12 ASP H 5.500 . 5.500 3.535 3.365 3.744 . 0 0 "[ . 1]" 1
80 1 9 ALA HA 1 12 ASP HB2 5.500 . 5.500 3.289 2.949 3.706 . 0 0 "[ . 1]" 1
81 1 9 ALA HA 1 12 ASP HB3 5.500 . 5.500 3.420 2.801 3.810 . 0 0 "[ . 1]" 1
82 1 9 ALA HA 1 13 ILE H 5.500 . 5.500 4.850 4.332 5.151 . 0 0 "[ . 1]" 1
83 1 10 ALA H 1 10 ALA HA 2.800 . 2.800 2.808 2.779 2.833 0.033 1 0 "[ . 1]" 1
84 1 10 ALA H 1 10 ALA MB 2.800 . 2.800 2.228 2.213 2.238 . 0 0 "[ . 1]" 1
85 1 10 ALA H 1 11 LYS H 2.800 . 2.800 2.727 2.670 2.800 0.000 8 0 "[ . 1]" 1
86 1 10 ALA HA 1 13 ILE H 3.400 . 3.400 3.380 3.278 3.425 0.025 6 0 "[ . 1]" 1
87 1 10 ALA MB 1 11 LYS H 5.500 . 5.500 2.501 2.236 2.633 . 0 0 "[ . 1]" 1
88 1 11 LYS H 1 11 LYS HA 2.800 . 2.800 2.781 2.763 2.808 0.008 8 0 "[ . 1]" 1
89 1 11 LYS H 1 11 LYS HB3 3.400 2.400 3.400 3.459 3.456 3.462 0.062 4 0 "[ . 1]" 1
90 1 11 LYS H 1 11 LYS HD3 5.500 . 5.500 3.997 3.782 4.168 . 0 0 "[ . 1]" 1
91 1 11 LYS H 1 11 LYS HG3 2.800 . 2.800 2.818 2.813 2.823 0.023 5 0 "[ . 1]" 1
92 1 11 LYS H 1 12 ASP H 2.800 . 2.800 2.679 2.602 2.726 . 0 0 "[ . 1]" 1
93 1 11 LYS H 1 13 ILE H 5.500 . 5.500 4.413 4.191 4.607 . 0 0 "[ . 1]" 1
94 1 11 LYS HA 1 11 LYS HB3 2.800 . 2.800 2.693 2.677 2.705 . 0 0 "[ . 1]" 1
95 1 11 LYS HA 1 11 LYS HD3 5.500 . 5.500 4.434 4.409 4.473 . 0 0 "[ . 1]" 1
96 1 11 LYS HA 1 11 LYS HG3 3.400 2.400 3.400 2.579 2.464 2.672 . 0 0 "[ . 1]" 1
97 1 11 LYS HA 1 12 ASP H 3.400 . 3.400 3.486 3.483 3.489 0.089 8 0 "[ . 1]" 1
98 1 11 LYS HB2 1 11 LYS HD3 2.800 . 2.800 2.385 2.321 2.452 . 0 0 "[ . 1]" 1
99 1 11 LYS HB3 1 11 LYS HD3 3.400 . 3.400 2.949 2.652 3.270 . 0 0 "[ . 1]" 1
100 1 11 LYS HB3 1 11 LYS HE3 5.500 . 5.500 3.022 2.306 3.930 . 0 0 "[ . 1]" 1
101 1 11 LYS HB3 1 12 ASP H 3.400 . 3.400 3.412 3.409 3.416 0.016 6 0 "[ . 1]" 1
102 1 11 LYS HD3 1 11 LYS HG3 2.800 . 2.800 2.568 2.437 2.710 . 0 0 "[ . 1]" 1
103 1 12 ASP H 1 12 ASP HB2 3.400 . 3.400 2.460 2.334 2.562 . 0 0 "[ . 1]" 1
104 1 12 ASP H 1 12 ASP HB3 2.800 . 2.800 2.620 2.530 2.754 . 0 0 "[ . 1]" 1
105 1 12 ASP H 1 13 ILE H . . 2.800 2.697 2.634 2.805 0.005 5 0 "[ . 1]" 1
106 1 12 ASP HA 1 13 ILE H 5.500 . 5.500 3.555 3.513 3.572 . 0 0 "[ . 1]" 1
107 1 12 ASP HA 1 14 ALA H 5.500 . 5.500 4.502 4.122 5.028 . 0 0 "[ . 1]" 1
108 1 12 ASP HA 1 15 GLY H 5.500 . 5.500 3.564 3.353 3.909 . 0 0 "[ . 1]" 1
109 1 12 ASP HA 1 16 HIS H 5.500 . 5.500 4.355 3.647 4.924 . 0 0 "[ . 1]" 1
110 1 12 ASP HB2 1 13 ILE H 5.500 . 5.500 3.745 3.650 3.872 . 0 0 "[ . 1]" 1
111 1 12 ASP HB3 1 13 ILE H 5.500 . 5.500 2.461 2.275 2.782 . 0 0 "[ . 1]" 1
112 1 13 ILE H 1 13 ILE HA 2.800 . 2.800 2.812 2.792 2.831 0.031 5 0 "[ . 1]" 1
113 1 13 ILE H 1 13 ILE HB 2.800 . 2.800 2.605 2.452 2.679 . 0 0 "[ . 1]" 1
114 1 13 ILE H 1 13 ILE MD 5.500 . 5.500 3.443 3.398 3.493 . 0 0 "[ . 1]" 1
115 1 13 ILE H 1 13 ILE HG12 5.500 . 5.500 3.173 2.955 3.518 . 0 0 "[ . 1]" 1
116 1 13 ILE H 1 13 ILE HG13 2.800 . 2.800 1.893 1.800 2.159 . 0 0 "[ . 1]" 1
117 1 13 ILE H 1 14 ALA H 2.800 . 2.800 2.724 2.654 2.799 . 0 0 "[ . 1]" 1
118 1 13 ILE HA 1 13 ILE HG12 3.400 . 3.400 2.580 2.528 2.602 . 0 0 "[ . 1]" 1
119 1 13 ILE HA 1 13 ILE HG13 3.400 . 3.400 3.063 2.845 3.210 . 0 0 "[ . 1]" 1
120 1 13 ILE HA 1 14 ALA H 5.500 . 5.500 3.546 3.515 3.571 . 0 0 "[ . 1]" 1
121 1 13 ILE HA 1 15 GLY H 5.500 . 5.500 4.341 4.002 4.553 . 0 0 "[ . 1]" 1
122 1 13 ILE HA 1 16 HIS H 5.500 . 5.500 3.406 3.254 3.626 . 0 0 "[ . 1]" 1
123 1 13 ILE HA 1 16 HIS HB3 3.400 . 3.400 3.207 3.008 3.401 0.001 2 0 "[ . 1]" 1
124 1 13 ILE HA 1 16 HIS HD2 5.500 . 5.500 5.012 4.542 5.334 . 0 0 "[ . 1]" 1
125 1 13 ILE HA 1 17 LEU H 5.500 . 5.500 4.000 3.528 4.806 . 0 0 "[ . 1]" 1
126 1 13 ILE HB 1 14 ALA H 2.800 . 2.800 2.530 2.235 2.768 . 0 0 "[ . 1]" 1
127 1 13 ILE HG12 1 14 ALA H 5.500 . 5.500 4.882 4.722 5.012 . 0 0 "[ . 1]" 1
128 1 13 ILE HG13 1 14 ALA H 5.500 . 5.500 4.043 3.849 4.286 . 0 0 "[ . 1]" 1
129 1 13 ILE MG 1 14 ALA H 5.500 . 5.500 3.521 3.225 3.760 . 0 0 "[ . 1]" 1
130 1 14 ALA H 1 14 ALA HA 2.800 . 2.800 2.805 2.802 2.816 0.016 6 0 "[ . 1]" 1
131 1 14 ALA H 1 14 ALA MB 3.400 . 3.400 2.218 2.191 2.234 . 0 0 "[ . 1]" 1
132 1 14 ALA H 1 15 GLY H 3.400 . 3.400 2.713 2.664 2.756 . 0 0 "[ . 1]" 1
133 1 14 ALA HA 1 15 GLY H 5.500 . 5.500 3.538 3.489 3.555 . 0 0 "[ . 1]" 1
134 1 14 ALA HA 1 16 HIS H 5.500 . 5.500 4.359 3.866 4.754 . 0 0 "[ . 1]" 1
135 1 14 ALA HA 1 18 ALA H 5.500 . 5.500 4.470 4.067 5.382 . 0 0 "[ . 1]" 1
136 1 15 GLY H 1 15 GLY HA3 2.800 . 2.800 2.307 2.300 2.320 . 0 0 "[ . 1]" 1
137 1 15 GLY H 1 16 HIS H 3.400 . 3.400 2.601 2.513 2.733 . 0 0 "[ . 1]" 1
138 1 15 GLY H 1 16 HIS HB3 5.500 . 5.500 5.228 5.093 5.363 . 0 0 "[ . 1]" 1
139 1 15 GLY H 1 17 LEU H 5.500 . 5.500 4.177 3.820 4.562 . 0 0 "[ . 1]" 1
140 1 15 GLY HA3 1 16 HIS H 5.500 . 5.500 2.876 2.745 3.078 . 0 0 "[ . 1]" 1
141 1 15 GLY HA3 1 17 LEU H 5.500 . 5.500 4.846 4.444 5.152 . 0 0 "[ . 1]" 1
142 1 15 GLY HA3 1 18 ALA H 5.500 . 5.500 4.871 4.779 5.033 . 0 0 "[ . 1]" 1
143 1 15 GLY HA3 1 19 SER H 5.500 . 5.500 5.511 5.504 5.519 0.019 4 0 "[ . 1]" 1
144 1 16 HIS H 1 16 HIS HB3 2.800 . 2.800 2.839 2.826 2.852 0.052 7 0 "[ . 1]" 1
145 1 16 HIS H 1 16 HIS HD2 5.500 . 5.500 5.458 5.426 5.470 . 0 0 "[ . 1]" 1
146 1 16 HIS H 1 17 LEU H . . 2.800 2.580 2.510 2.643 . 0 0 "[ . 1]" 1
147 1 16 HIS H 1 18 ALA H 5.500 . 5.500 4.124 3.914 4.505 . 0 0 "[ . 1]" 1
148 1 16 HIS HA 1 16 HIS HB3 . . 2.800 2.969 2.965 2.973 0.173 4 0 "[ . 1]" 1
149 1 16 HIS HA 1 17 LEU H 5.500 . 5.500 3.541 3.468 3.564 . 0 0 "[ . 1]" 1
150 1 16 HIS HA 1 18 ALA H 5.500 . 5.500 4.217 4.042 4.326 . 0 0 "[ . 1]" 1
151 1 16 HIS HA 1 19 SER H 5.500 . 5.500 3.201 3.101 3.323 . 0 0 "[ . 1]" 1
152 1 16 HIS HB3 1 16 HIS HD2 3.400 . 3.400 2.802 2.758 2.867 . 0 0 "[ . 1]" 1
153 1 16 HIS HB3 1 17 LEU H 3.400 . 3.400 2.565 2.332 2.975 . 0 0 "[ . 1]" 1
154 1 16 HIS HB3 1 20 LYS H 5.500 . 5.500 5.533 5.524 5.545 0.045 2 0 "[ . 1]" 1
155 1 16 HIS HD2 1 17 LEU H 5.500 . 5.500 5.163 4.916 5.428 . 0 0 "[ . 1]" 1
156 1 17 LEU H 1 17 LEU HA 2.800 . 2.800 2.767 2.764 2.778 . 0 0 "[ . 1]" 1
157 1 17 LEU H 1 17 LEU HB2 3.400 . 3.400 2.515 2.356 2.605 . 0 0 "[ . 1]" 1
158 1 17 LEU H 1 17 LEU HB3 2.800 . 2.800 2.542 2.424 2.718 . 0 0 "[ . 1]" 1
159 1 17 LEU H 1 17 LEU MD1 5.500 . 5.500 4.014 3.892 4.274 . 0 0 "[ . 1]" 1
160 1 17 LEU H 1 17 LEU MD2 5.500 . 5.500 4.273 4.084 4.330 . 0 0 "[ . 1]" 1
161 1 17 LEU H 1 17 LEU HG 5.500 . 5.500 4.427 4.392 4.449 . 0 0 "[ . 1]" 1
162 1 17 LEU H 1 18 ALA H 2.800 . 2.800 2.796 2.776 2.814 0.014 4 0 "[ . 1]" 1
163 1 17 LEU H 1 19 SER H 5.500 . 5.500 4.088 3.914 4.196 . 0 0 "[ . 1]" 1
164 1 17 LEU HA 1 17 LEU HB3 2.800 . 2.800 3.000 2.997 3.002 0.202 5 0 "[ . 1]" 1
165 1 17 LEU HA 1 18 ALA H 5.500 . 5.500 3.533 3.524 3.548 . 0 0 "[ . 1]" 1
166 1 17 LEU HB2 1 18 ALA H 5.500 3.900 5.500 3.899 3.854 3.955 0.046 10 0 "[ . 1]" 1
167 1 17 LEU HB3 1 18 ALA H . . 3.400 2.615 2.494 2.707 . 0 0 "[ . 1]" 1
168 1 18 ALA H 1 18 ALA HA 2.800 . 2.800 2.830 2.811 2.858 0.058 4 0 "[ . 1]" 1
169 1 18 ALA H 1 18 ALA MB 3.400 . 3.400 2.223 2.199 2.245 . 0 0 "[ . 1]" 1
170 1 18 ALA H 1 19 SER H 2.800 . 2.800 2.583 2.485 2.663 . 0 0 "[ . 1]" 1
171 1 18 ALA HA 1 20 LYS H 5.500 . 5.500 4.607 4.479 4.705 . 0 0 "[ . 1]" 1
172 1 18 ALA HA 1 21 VAL H 5.500 . 5.500 3.458 3.392 3.583 . 0 0 "[ . 1]" 1
173 1 18 ALA HA 1 21 VAL HB . . 3.400 2.812 2.277 3.133 . 0 0 "[ . 1]" 1
174 1 18 ALA HA 1 21 VAL MG1 5.500 . 5.500 4.094 3.497 4.310 . 0 0 "[ . 1]" 1
175 1 18 ALA HA 1 22 MET H 5.500 . 5.500 4.271 4.054 4.619 . 0 0 "[ . 1]" 1
176 1 18 ALA MB 1 19 SER H 5.500 . 5.500 2.679 2.607 2.805 . 0 0 "[ . 1]" 1
177 1 19 SER H 1 19 SER HA 2.800 . 2.800 2.797 2.772 2.817 0.017 2 0 "[ . 1]" 1
178 1 19 SER H 1 19 SER HB3 2.800 . 2.800 2.105 2.068 2.322 . 0 0 "[ . 1]" 1
179 1 19 SER H 1 20 LYS H 3.400 . 3.400 2.858 2.778 3.032 . 0 0 "[ . 1]" 1
180 1 19 SER H 1 21 VAL H 5.500 . 5.500 4.136 3.889 4.266 . 0 0 "[ . 1]" 1
181 1 19 SER HA 1 19 SER HB3 . . 2.800 2.769 2.539 2.823 0.023 10 0 "[ . 1]" 1
182 1 19 SER HA 1 20 LYS H 5.500 . 5.500 3.582 3.576 3.600 . 0 0 "[ . 1]" 1
183 1 19 SER HA 1 20 LYS HD3 5.500 . 5.500 5.457 5.244 5.524 0.024 8 0 "[ . 1]" 1
184 1 19 SER HA 1 21 VAL H 5.500 . 5.500 4.327 4.001 4.487 . 0 0 "[ . 1]" 1
185 1 19 SER HA 1 23 ASN QD 5.500 . 5.500 3.537 3.033 4.454 . 0 0 "[ . 1]" 1
186 1 19 SER HA 1 23 ASN HD22 5.500 . 5.500 4.119 3.544 4.791 . 0 0 "[ . 1]" 1
187 1 19 SER HB3 1 23 ASN QD 5.500 . 5.500 4.346 3.840 4.965 . 0 0 "[ . 1]" 1
188 1 20 LYS H 1 20 LYS HD3 2.800 . 2.800 2.640 2.074 2.801 0.001 6 0 "[ . 1]" 1
189 1 20 LYS H 1 20 LYS HG3 . . 2.800 2.913 1.770 3.042 0.242 3 0 "[ . 1]" 1
190 1 20 LYS H 1 21 VAL H . . 2.800 2.793 2.600 2.822 0.022 9 0 "[ . 1]" 1
191 1 20 LYS HA 1 20 LYS HD3 . . 3.400 2.403 2.255 3.528 0.128 4 0 "[ . 1]" 1
192 1 20 LYS HB2 1 20 LYS HD3 . . 3.400 3.506 2.665 3.605 0.205 5 0 "[ . 1]" 1
193 1 20 LYS HB3 1 20 LYS HD3 . . 3.400 2.709 2.577 3.550 0.150 4 0 "[ . 1]" 1
194 1 20 LYS HD3 1 23 ASN H 5.500 . 5.500 5.499 5.444 5.509 0.009 1 0 "[ . 1]" 1
195 1 21 VAL H 1 21 VAL HA 2.800 . 2.800 2.825 2.813 2.860 0.060 4 0 "[ . 1]" 1
196 1 21 VAL H 1 21 VAL HB . . 2.800 2.497 2.287 2.620 . 0 0 "[ . 1]" 1
197 1 21 VAL H 1 22 MET H 2.800 . 2.800 2.662 2.548 2.732 . 0 0 "[ . 1]" 1
198 1 22 MET H 1 22 MET HA 2.800 . 2.800 2.835 2.819 2.852 0.052 8 0 "[ . 1]" 1
199 1 22 MET H 1 22 MET HG3 . . 2.800 2.344 2.158 2.515 . 0 0 "[ . 1]" 1
200 1 22 MET HA 1 22 MET HG3 . . 2.800 2.764 2.665 2.818 0.018 3 0 "[ . 1]" 1
201 1 22 MET HA 1 23 ASN HB2 5.500 . 5.500 5.532 5.512 5.546 0.046 9 0 "[ . 1]" 1
202 1 22 MET HG3 1 23 ASN H 5.500 . 5.500 4.390 4.257 4.536 . 0 0 "[ . 1]" 1
203 1 23 ASN H 1 23 ASN HB2 3.400 . 3.400 2.394 2.321 2.489 . 0 0 "[ . 1]" 1
204 1 23 ASN H 1 23 ASN HD22 5.500 . 5.500 3.590 3.195 4.169 . 0 0 "[ . 1]" 1
205 1 23 ASN HB2 1 23 ASN QD 3.400 . 3.400 2.442 2.249 2.858 . 0 0 "[ . 1]" 1
stop_
save_
Contact the webmaster for help, if required. Friday, May 10, 2024 5:36:11 AM GMT (wattos1)