NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
552198 |
4b19   |
18590 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_4b19
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 226
_Distance_constraint_stats_list.Viol_count 291
_Distance_constraint_stats_list.Viol_total 448.277
_Distance_constraint_stats_list.Viol_max 2.281
_Distance_constraint_stats_list.Viol_rms 0.2149
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0793
_Distance_constraint_stats_list.Viol_average_violations_only 0.3081
_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 MET 0.719 0.356 1 0 "[ .]"
1 2 LEU 4.610 0.945 4 2 "[- +.]"
1 3 ILE 11.659 1.035 4 4 [-**+.]
1 4 PHE 8.771 0.930 4 3 "[-* +.]"
1 5 VAL 6.706 1.020 1 4 "[+ *-*]"
1 6 HIS 0.872 0.852 3 1 "[ + .]"
1 7 ILE 2.943 0.987 3 2 "[- + .]"
1 8 ILE 4.988 0.995 2 4 "[ +*-*]"
1 9 ALA 5.157 0.995 2 3 "[ +*-.]"
1 10 PRO 4.219 0.338 1 0 "[ .]"
1 11 VAL 4.991 0.987 3 2 "[ + -]"
1 12 ILE 5.704 0.929 4 3 "[* *+.]"
1 13 SER 1.363 0.239 5 0 "[ .]"
1 14 GLY 1.847 0.769 3 1 "[ + .]"
1 15 CYS 3.291 0.769 3 1 "[ + .]"
1 16 ALA 4.435 1.439 4 4 [**-+.]
1 17 ILE 2.023 0.719 4 1 "[ +.]"
1 18 ALA 0.249 0.211 5 0 "[ .]"
1 19 PHE 1.640 1.256 2 1 "[ + .]"
1 20 PHE 4.564 1.439 4 4 [**-+.]
1 21 SER 1.408 0.963 1 1 "[+ .]"
1 22 TYR 2.216 1.107 3 2 "[ -+ .]"
1 23 TRP 3.309 1.256 2 1 "[ + .]"
1 24 LEU 5.659 1.432 4 2 "[ * +.]"
1 25 SER 1.196 0.606 4 1 "[ +.]"
1 26 ARG 16.875 2.281 5 5 [*-**+]
1 27 ARG 7.442 1.432 4 4 "[** +*]"
1 28 ASN 0.506 0.196 2 0 "[ .]"
1 29 THR 8.081 2.281 5 4 "[*- *+]"
1 30 LYS 3.625 0.963 1 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 1 MET HA 1 1 MET HB2 4.500 2.500 4.500 2.800 2.408 3.026 0.092 1 0 "[ .]" 1
2 1 1 MET HA 1 1 MET HB3 4.500 2.500 4.500 2.593 2.418 3.032 0.082 4 0 "[ .]" 1
3 1 1 MET HA 1 1 MET ME 4.500 2.500 4.500 3.955 3.595 4.136 . 0 0 "[ .]" 1
4 1 1 MET HA 1 2 LEU H 4.500 2.500 4.500 2.795 2.144 3.577 0.356 1 0 "[ .]" 1
5 1 2 LEU H 1 2 LEU HB2 5.500 3.000 6.000 2.847 2.501 3.581 0.499 5 0 "[ .]" 1
6 1 2 LEU H 1 2 LEU HB3 4.500 2.500 4.500 3.488 2.425 3.833 0.075 1 0 "[ .]" 1
7 1 2 LEU H 1 3 ILE HA 4.500 2.500 4.500 4.937 4.183 5.445 0.945 4 2 "[- +.]" 1
8 1 2 LEU HA 1 2 LEU HB3 4.500 2.500 4.500 2.480 2.404 2.542 0.096 4 0 "[ .]" 1
9 1 3 ILE H 1 3 ILE HA 4.500 2.500 4.500 2.892 2.812 2.938 . 0 0 "[ .]" 1
10 1 3 ILE H 1 3 ILE QG 5.500 3.000 6.000 2.643 1.965 4.102 1.035 4 4 [-**+.] 1
11 1 3 ILE H 1 4 PHE H 4.500 2.500 4.500 2.826 2.228 4.449 0.272 5 0 "[ .]" 1
12 1 3 ILE H 1 4 PHE HA 4.500 2.500 4.500 5.000 4.712 5.430 0.930 4 3 "[-* +.]" 1
13 1 3 ILE HA 1 3 ILE MD 4.500 2.500 4.500 2.647 2.071 3.627 0.429 2 0 "[ .]" 1
14 1 3 ILE HA 1 3 ILE QG 4.500 2.500 4.500 2.952 2.332 3.418 0.168 5 0 "[ .]" 1
15 1 3 ILE HB 1 3 ILE MD 4.500 2.500 4.500 3.223 3.195 3.243 . 0 0 "[ .]" 1
16 1 3 ILE HB 1 3 ILE QG 4.500 2.500 4.500 2.179 2.167 2.189 0.333 1 0 "[ .]" 1
17 1 3 ILE HB 1 4 PHE H 5.500 3.000 6.000 3.783 2.789 4.387 0.211 2 0 "[ .]" 1
18 1 3 ILE MD 1 4 PHE H 5.500 3.000 6.000 4.169 3.599 4.680 . 0 0 "[ .]" 1
19 1 4 PHE H 1 4 PHE HA 5.500 3.000 6.000 2.866 2.779 2.945 0.221 5 0 "[ .]" 1
20 1 4 PHE H 1 4 PHE HB2 4.500 2.500 4.500 3.027 2.487 3.618 0.013 2 0 "[ .]" 1
21 1 4 PHE HA 1 4 PHE QB 3.200 2.500 3.300 2.315 2.169 2.430 0.331 3 0 "[ .]" 1
22 1 4 PHE HA 1 5 VAL H 5.500 3.000 6.000 3.036 2.444 3.500 0.556 4 1 "[ +.]" 1
23 1 4 PHE HA 1 5 VAL HB 5.500 3.000 6.000 5.380 4.931 5.812 . 0 0 "[ .]" 1
24 1 4 PHE HA 1 7 ILE HB 4.500 2.500 4.500 3.999 3.098 4.414 . 0 0 "[ .]" 1
25 1 4 PHE QB 1 4 PHE QD 4.500 2.500 4.500 2.128 2.121 2.134 0.379 1 0 "[ .]" 1
26 1 4 PHE QB 1 5 VAL H 5.500 3.000 6.000 3.670 2.913 4.024 0.087 1 0 "[ .]" 1
27 1 4 PHE QD 1 8 ILE MD 4.500 2.500 4.500 3.235 2.117 3.892 0.383 5 0 "[ .]" 1
28 1 4 PHE QE 1 8 ILE MD 4.500 2.500 4.500 3.769 3.158 4.968 0.468 3 0 "[ .]" 1
29 1 5 VAL H 1 5 VAL HA 4.500 2.500 4.500 2.836 2.765 2.936 . 0 0 "[ .]" 1
30 1 5 VAL H 1 5 VAL HB 4.500 2.500 4.500 3.049 2.499 3.703 0.001 5 0 "[ .]" 1
31 1 5 VAL H 1 5 VAL QG . 3.000 4.500 2.319 1.980 2.729 1.020 1 3 "[+ - *]" 1
32 1 5 VAL HA 1 5 VAL HB 4.500 2.500 4.500 2.558 2.392 3.024 0.108 4 0 "[ .]" 1
33 1 5 VAL HA 1 5 VAL QG 4.500 2.500 4.500 2.283 2.132 2.341 0.368 3 0 "[ .]" 1
34 1 5 VAL HA 1 6 HIS H 5.500 3.000 6.000 3.507 3.444 3.584 . 0 0 "[ .]" 1
35 1 5 VAL HB 1 6 HIS H 5.500 3.000 6.000 3.652 2.148 4.101 0.852 3 1 "[ + .]" 1
36 1 6 HIS H 1 6 HIS HA 4.500 2.500 4.500 2.890 2.843 2.932 . 0 0 "[ .]" 1
37 1 6 HIS H 1 6 HIS HB3 4.500 2.500 4.500 2.924 2.480 3.568 0.020 4 0 "[ .]" 1
38 1 6 HIS QB 1 7 ILE H 4.500 2.500 4.500 3.356 2.540 4.028 . 0 0 "[ .]" 1
39 1 6 HIS QB 1 8 ILE H 5.500 3.000 6.000 5.078 4.551 5.595 . 0 0 "[ .]" 1
40 1 7 ILE H 1 7 ILE HA 4.500 2.500 4.500 2.907 2.853 2.946 . 0 0 "[ .]" 1
41 1 7 ILE H 1 7 ILE HB 4.500 2.500 4.500 2.782 2.336 3.522 0.164 2 0 "[ .]" 1
42 1 7 ILE HA 1 7 ILE MD 4.500 2.500 4.500 2.975 1.917 3.806 0.583 1 1 "[+ .]" 1
43 1 7 ILE HA 1 7 ILE HG12 4.500 2.500 4.500 2.766 2.288 3.402 0.212 2 0 "[ .]" 1
44 1 7 ILE HA 1 7 ILE HG13 4.500 2.500 4.500 3.111 2.294 3.613 0.206 4 0 "[ .]" 1
45 1 7 ILE HA 1 7 ILE MG 4.500 2.500 4.500 2.921 2.373 3.225 0.127 4 0 "[ .]" 1
46 1 7 ILE HA 1 11 VAL HB 4.500 2.500 4.500 4.095 3.072 5.487 0.987 3 1 "[ + .]" 1
47 1 7 ILE HB 1 7 ILE MD 4.500 2.500 4.500 2.844 2.095 3.238 0.405 4 0 "[ .]" 1
48 1 7 ILE HB 1 8 ILE H 4.500 2.500 4.500 3.531 2.636 4.057 . 0 0 "[ .]" 1
49 1 8 ILE H 1 8 ILE HA 4.500 2.500 4.500 2.879 2.827 2.921 . 0 0 "[ .]" 1
50 1 8 ILE H 1 8 ILE HB 4.500 2.500 4.500 3.191 2.526 3.648 . 0 0 "[ .]" 1
51 1 8 ILE H 1 8 ILE MD 4.500 2.500 4.500 3.677 3.511 3.816 . 0 0 "[ .]" 1
52 1 8 ILE H 1 8 ILE HG13 4.500 2.500 4.500 2.558 2.255 3.131 0.245 4 0 "[ .]" 1
53 1 8 ILE HA 1 8 ILE HB 4.500 2.500 4.500 2.725 2.465 3.025 0.035 5 0 "[ .]" 1
54 1 8 ILE HA 1 8 ILE HG13 5.500 3.000 6.000 3.452 3.069 3.747 . 0 0 "[ .]" 1
55 1 8 ILE HA 1 8 ILE MG 3.200 . 3.300 2.307 2.187 2.402 . 0 0 "[ .]" 1
56 1 8 ILE HA 1 9 ALA H 5.500 3.000 6.000 3.257 2.369 3.576 0.631 4 1 "[ +.]" 1
57 1 8 ILE HA 1 11 VAL HB 4.500 2.500 4.500 4.015 3.616 4.518 0.018 5 0 "[ .]" 1
58 1 8 ILE HA 1 11 VAL MG2 4.500 2.500 4.500 4.557 3.884 5.308 0.808 5 1 "[ +]" 1
59 1 8 ILE HA 1 12 ILE H 5.500 3.000 6.000 4.071 3.589 4.553 . 0 0 "[ .]" 1
60 1 8 ILE HB 1 9 ALA H 5.500 3.000 6.000 3.293 2.005 4.196 0.995 2 2 "[ +- .]" 1
61 1 8 ILE MD 1 9 ALA H 5.500 3.000 6.000 4.492 4.000 5.350 . 0 0 "[ .]" 1
62 1 9 ALA H 1 9 ALA HA 4.500 2.500 4.500 2.849 2.773 2.945 . 0 0 "[ .]" 1
63 1 9 ALA H 1 9 ALA MB 4.500 2.500 4.500 2.461 2.230 2.921 0.270 3 0 "[ .]" 1
64 1 9 ALA H 1 10 PRO HD2 4.500 2.500 4.500 2.421 2.162 2.768 0.338 1 0 "[ .]" 1
65 1 9 ALA HA 1 12 ILE H 4.500 2.500 4.500 4.055 3.418 4.494 . 0 0 "[ .]" 1
66 1 9 ALA HA 1 12 ILE HB 4.500 2.500 4.500 3.485 2.744 3.680 . 0 0 "[ .]" 1
67 1 9 ALA HA 1 12 ILE MD 5.500 3.000 6.000 3.533 2.071 4.568 0.929 4 1 "[ +.]" 1
68 1 9 ALA MB 1 10 PRO HD2 3.200 . 3.300 3.043 2.518 3.318 0.018 5 0 "[ .]" 1
69 1 9 ALA MB 1 10 PRO HD3 3.200 . 3.300 1.826 1.737 1.889 . 0 0 "[ .]" 1
70 1 9 ALA MB 1 12 ILE H 5.500 3.000 6.000 4.948 4.571 5.265 . 0 0 "[ .]" 1
71 1 10 PRO HA 1 10 PRO HB3 4.500 2.500 4.500 2.285 2.259 2.310 0.241 1 0 "[ .]" 1
72 1 10 PRO HA 1 13 SER H 5.500 3.000 6.000 4.116 3.737 4.444 . 0 0 "[ .]" 1
73 1 10 PRO HB2 1 10 PRO HD3 4.500 2.500 4.500 3.923 3.868 3.951 . 0 0 "[ .]" 1
74 1 10 PRO HB3 1 10 PRO HD2 4.500 2.500 4.500 3.872 3.857 3.883 . 0 0 "[ .]" 1
75 1 10 PRO QD 1 10 PRO HG2 4.500 2.500 4.500 2.200 2.186 2.220 0.314 3 0 "[ .]" 1
76 1 10 PRO HD2 1 10 PRO HG3 4.500 2.500 4.500 2.892 2.734 3.001 . 0 0 "[ .]" 1
77 1 10 PRO HD3 1 10 PRO HG3 4.500 2.500 4.500 2.308 2.289 2.329 0.211 4 0 "[ .]" 1
78 1 10 PRO HD3 1 11 VAL H 5.500 3.000 6.000 3.828 3.583 4.079 . 0 0 "[ .]" 1
79 1 10 PRO HG3 1 11 VAL H 5.500 3.000 6.000 4.450 3.726 4.745 . 0 0 "[ .]" 1
80 1 11 VAL H 1 11 VAL HA 4.500 2.500 4.500 2.904 2.835 2.952 . 0 0 "[ .]" 1
81 1 11 VAL H 1 11 VAL HB 4.500 2.500 4.500 2.599 2.488 2.650 0.012 3 0 "[ .]" 1
82 1 11 VAL H 1 11 VAL MG2 4.500 2.500 4.500 2.390 2.098 2.718 0.402 1 0 "[ .]" 1
83 1 11 VAL H 1 12 ILE H 4.500 2.500 4.500 2.398 2.175 2.635 0.325 5 0 "[ .]" 1
84 1 11 VAL HA 1 11 VAL MG1 4.500 2.500 4.500 2.370 2.276 2.439 0.224 4 0 "[ .]" 1
85 1 11 VAL HA 1 11 VAL MG2 3.200 . 3.300 2.399 2.374 2.437 . 0 0 "[ .]" 1
86 1 11 VAL HB 1 12 ILE H 4.500 2.500 4.500 2.515 2.193 2.927 0.307 1 0 "[ .]" 1
87 1 11 VAL MG2 1 12 ILE H 5.500 3.000 6.000 3.761 3.580 3.888 . 0 0 "[ .]" 1
88 1 12 ILE H 1 12 ILE HA 4.500 2.500 4.500 2.807 2.770 2.833 . 0 0 "[ .]" 1
89 1 12 ILE H 1 12 ILE HB 3.200 . 3.300 2.518 2.362 2.596 . 0 0 "[ .]" 1
90 1 12 ILE H 1 12 ILE MD 4.500 2.500 4.500 3.230 1.949 3.669 0.551 1 1 "[+ .]" 1
91 1 12 ILE H 1 12 ILE HG12 4.500 2.500 4.500 3.464 3.295 3.853 . 0 0 "[ .]" 1
92 1 12 ILE H 1 12 ILE HG13 4.500 2.500 4.500 2.403 1.988 3.626 0.512 4 1 "[ +.]" 1
93 1 12 ILE H 1 12 ILE MG 4.500 2.500 4.500 3.765 3.728 3.784 . 0 0 "[ .]" 1
94 1 12 ILE H 1 13 SER H 4.500 2.500 4.500 2.696 2.598 2.846 . 0 0 "[ .]" 1
95 1 12 ILE HA 1 12 ILE MD 4.500 2.500 4.500 3.602 2.644 3.908 . 0 0 "[ .]" 1
96 1 12 ILE HA 1 12 ILE HG12 4.500 2.500 4.500 2.771 2.473 3.604 0.027 3 0 "[ .]" 1
97 1 12 ILE HA 1 12 ILE HG13 4.500 2.500 4.500 2.881 2.348 3.102 0.152 1 0 "[ .]" 1
98 1 12 ILE HA 1 12 ILE MG 3.200 . 3.300 2.433 2.321 2.577 . 0 0 "[ .]" 1
99 1 12 ILE HA 1 15 CYS H 5.500 3.000 6.000 3.635 3.344 3.838 . 0 0 "[ .]" 1
100 1 12 ILE HA 1 15 CYS HG 4.500 2.500 4.500 3.020 1.949 3.515 0.551 3 1 "[ + .]" 1
101 1 12 ILE HA 1 16 ALA H 5.500 3.000 6.000 4.624 3.915 6.078 0.078 5 0 "[ .]" 1
102 1 12 ILE HB 1 12 ILE HG12 4.500 2.500 4.500 2.919 2.495 3.033 0.005 1 0 "[ .]" 1
103 1 12 ILE HB 1 13 SER H 4.500 2.500 4.500 2.836 2.603 3.107 . 0 0 "[ .]" 1
104 1 12 ILE MG 1 13 SER H 4.500 2.500 4.500 3.501 3.001 3.764 . 0 0 "[ .]" 1
105 1 12 ILE MG 1 16 ALA H 5.500 3.000 6.000 4.179 3.530 5.122 . 0 0 "[ .]" 1
106 1 13 SER H 1 13 SER QB 4.500 2.500 4.500 2.361 2.261 2.526 0.239 5 0 "[ .]" 1
107 1 13 SER HA 1 13 SER QB 4.500 2.500 4.500 2.372 2.342 2.394 0.158 3 0 "[ .]" 1
108 1 13 SER HA 1 14 GLY H 5.500 3.000 6.000 3.440 3.363 3.553 . 0 0 "[ .]" 1
109 1 13 SER QB 1 14 GLY H 4.500 2.500 4.500 2.987 2.617 3.232 . 0 0 "[ .]" 1
110 1 13 SER QB 1 16 ALA MB 5.500 3.000 6.000 4.234 3.924 4.771 . 0 0 "[ .]" 1
111 1 14 GLY H 1 14 GLY HA2 4.500 2.500 4.500 2.856 2.809 2.934 . 0 0 "[ .]" 1
112 1 14 GLY H 1 15 CYS H 5.500 3.000 6.000 2.631 2.231 2.922 0.769 3 1 "[ + .]" 1
113 1 15 CYS H 1 15 CYS HG 4.500 2.500 4.500 2.753 2.199 3.184 0.301 3 0 "[ .]" 1
114 1 15 CYS HA 1 15 CYS HB3 4.500 2.500 4.500 2.425 2.364 2.480 0.136 2 0 "[ .]" 1
115 1 15 CYS HA 1 15 CYS HG 4.500 2.500 4.500 4.083 3.846 4.185 . 0 0 "[ .]" 1
116 1 15 CYS HG 1 16 ALA H 4.500 2.500 4.500 3.014 2.487 3.676 0.013 4 0 "[ .]" 1
117 1 16 ALA H 1 16 ALA MB 3.200 . 3.300 2.239 2.228 2.269 . 0 0 "[ .]" 1
118 1 16 ALA H 1 17 ILE HA 5.500 3.000 6.000 5.174 4.995 5.394 . 0 0 "[ .]" 1
119 1 16 ALA HA 1 17 ILE H 4.500 2.500 4.500 3.429 3.328 3.546 . 0 0 "[ .]" 1
120 1 16 ALA HA 1 19 PHE H 4.500 2.500 4.500 3.304 3.069 3.586 . 0 0 "[ .]" 1
121 1 16 ALA HA 1 20 PHE H 4.500 2.500 4.500 4.013 3.467 4.355 . 0 0 "[ .]" 1
122 1 16 ALA MB 1 20 PHE QD 4.500 2.500 4.500 5.369 4.932 5.939 1.439 4 4 [**-+.] 1
123 1 17 ILE H 1 17 ILE HB 3.200 . 3.300 2.561 2.541 2.571 . 0 0 "[ .]" 1
124 1 17 ILE H 1 17 ILE MD 4.500 2.500 4.500 3.158 3.065 3.251 . 0 0 "[ .]" 1
125 1 17 ILE H 1 17 ILE HG12 3.200 . 3.300 2.391 2.083 3.550 0.250 4 0 "[ .]" 1
126 1 17 ILE H 1 17 ILE HG13 4.500 2.500 4.500 3.291 2.069 3.608 0.431 4 0 "[ .]" 1
127 1 17 ILE H 1 17 ILE MG 4.500 2.500 4.500 3.771 3.761 3.777 . 0 0 "[ .]" 1
128 1 17 ILE HA 1 17 ILE MG 3.200 . 3.300 2.383 2.358 2.426 . 0 0 "[ .]" 1
129 1 17 ILE HA 1 21 SER H 4.500 2.500 4.500 3.916 3.484 4.320 . 0 0 "[ .]" 1
130 1 17 ILE HB 1 17 ILE MD 4.500 2.500 4.500 3.036 2.230 3.239 0.270 4 0 "[ .]" 1
131 1 17 ILE HB 1 17 ILE HG12 4.500 2.500 4.500 2.559 2.425 3.006 0.075 2 0 "[ .]" 1
132 1 17 ILE HB 1 17 ILE HG13 4.500 2.500 4.500 2.493 2.454 2.608 0.046 5 0 "[ .]" 1
133 1 17 ILE HG12 1 17 ILE MG 5.500 3.000 6.000 3.017 2.281 3.207 0.719 4 1 "[ +.]" 1
134 1 17 ILE MG 1 18 ALA H 4.500 2.500 4.500 3.534 3.358 3.754 . 0 0 "[ .]" 1
135 1 17 ILE MG 1 18 ALA HA 5.500 3.000 6.000 3.556 3.425 3.750 . 0 0 "[ .]" 1
136 1 17 ILE MG 1 21 SER H 5.500 3.000 6.000 4.023 3.449 4.931 . 0 0 "[ .]" 1
137 1 18 ALA H 1 18 ALA MB 3.200 . 3.300 2.254 2.221 2.308 . 0 0 "[ .]" 1
138 1 18 ALA H 1 19 PHE H 4.500 2.500 4.500 2.574 2.289 2.769 0.211 5 0 "[ .]" 1
139 1 18 ALA HA 1 19 PHE H 4.500 2.500 4.500 3.463 3.299 3.548 . 0 0 "[ .]" 1
140 1 18 ALA MB 1 19 PHE H 3.200 . 3.300 2.775 2.434 3.232 . 0 0 "[ .]" 1
141 1 19 PHE H 1 19 PHE HB2 2.500 . 2.700 2.636 2.525 2.801 0.101 5 0 "[ .]" 1
142 1 19 PHE H 1 20 PHE H 3.200 . 3.300 2.509 2.225 2.725 . 0 0 "[ .]" 1
143 1 19 PHE HA 1 19 PHE QD 4.500 2.500 4.500 2.818 2.653 3.048 . 0 0 "[ .]" 1
144 1 19 PHE HA 1 20 PHE H 5.500 3.000 6.000 3.544 3.519 3.563 . 0 0 "[ .]" 1
145 1 19 PHE HA 1 22 TYR H 5.500 3.000 6.000 3.719 3.435 3.947 . 0 0 "[ .]" 1
146 1 19 PHE HA 1 23 TRP H 5.500 3.000 6.000 4.390 3.979 4.993 . 0 0 "[ .]" 1
147 1 19 PHE QD 1 20 PHE H 5.500 3.000 6.000 3.376 2.979 3.729 0.021 1 0 "[ .]" 1
148 1 19 PHE QE 1 23 TRP HE1 5.500 3.000 6.000 5.266 4.053 7.256 1.256 2 1 "[ + .]" 1
149 1 20 PHE H 1 20 PHE HB2 3.200 . 3.300 2.515 2.387 2.602 . 0 0 "[ .]" 1
150 1 20 PHE H 1 20 PHE HB3 3.200 . 3.300 2.516 2.444 2.595 . 0 0 "[ .]" 1
151 1 20 PHE H 1 21 SER H 3.200 . 3.300 2.716 2.563 2.848 . 0 0 "[ .]" 1
152 1 20 PHE HA 1 21 SER H 5.500 3.000 6.000 3.537 3.462 3.571 . 0 0 "[ .]" 1
153 1 20 PHE HA 1 23 TRP H 4.500 2.500 4.500 3.469 3.255 3.618 . 0 0 "[ .]" 1
154 1 20 PHE HA 1 24 LEU H 5.500 3.000 6.000 4.184 3.943 4.768 . 0 0 "[ .]" 1
155 1 20 PHE HB3 1 21 SER H 4.500 2.500 4.500 2.602 2.387 2.998 0.113 4 0 "[ .]" 1
156 1 21 SER H 1 21 SER QB 4.500 2.500 4.500 2.558 2.255 2.726 0.245 1 0 "[ .]" 1
157 1 21 SER H 1 22 TYR H 4.500 2.500 4.500 2.714 2.568 2.863 . 0 0 "[ .]" 1
158 1 21 SER HA 1 21 SER QB 2.500 . 2.700 2.213 2.181 2.321 . 0 0 "[ .]" 1
159 1 21 SER QB 1 30 LYS QD 4.500 2.500 4.500 3.804 3.155 5.463 0.963 1 1 "[+ .]" 1
160 1 22 TYR H 1 22 TYR QB 3.200 . 3.300 2.250 2.198 2.284 . 0 0 "[ .]" 1
161 1 22 TYR HA 1 22 TYR QD 4.500 2.500 4.500 2.627 2.388 2.863 0.112 5 0 "[ .]" 1
162 1 22 TYR HA 1 22 TYR QE 5.500 3.000 6.000 4.585 4.470 4.780 . 0 0 "[ .]" 1
163 1 22 TYR QB 1 23 TRP H 4.500 2.500 4.500 2.742 2.479 3.006 0.021 4 0 "[ .]" 1
164 1 22 TYR QD 1 23 TRP H 4.500 2.500 4.500 3.825 3.302 4.376 . 0 0 "[ .]" 1
165 1 22 TYR QE 1 26 ARG QG 4.500 2.500 4.500 4.498 3.228 5.607 1.107 3 2 "[ -+ .]" 1
166 1 23 TRP H 1 23 TRP HB2 4.500 2.500 4.500 2.388 2.258 2.565 0.242 4 0 "[ .]" 1
167 1 23 TRP H 1 23 TRP HB3 3.200 . 3.300 2.702 2.590 2.852 . 0 0 "[ .]" 1
168 1 23 TRP H 1 23 TRP HD1 4.500 2.500 4.500 4.718 4.500 4.890 0.390 2 0 "[ .]" 1
169 1 23 TRP H 1 24 LEU H 4.500 2.500 4.500 2.691 2.499 3.071 0.001 2 0 "[ .]" 1
170 1 23 TRP HA 1 23 TRP HD1 4.500 2.500 4.500 3.076 2.784 3.184 . 0 0 "[ .]" 1
171 1 23 TRP HA 1 23 TRP HE3 4.500 2.500 4.500 4.469 4.274 4.783 0.283 2 0 "[ .]" 1
172 1 23 TRP HA 1 24 LEU H 4.500 2.500 4.500 3.541 3.478 3.573 . 0 0 "[ .]" 1
173 1 23 TRP HB2 1 23 TRP HE3 4.500 2.500 4.500 4.073 3.983 4.112 . 0 0 "[ .]" 1
174 1 23 TRP HB2 1 24 LEU H 4.500 2.500 4.500 3.706 3.468 3.968 . 0 0 "[ .]" 1
175 1 23 TRP HB3 1 23 TRP HD1 4.500 2.500 4.500 3.835 3.808 3.866 . 0 0 "[ .]" 1
176 1 23 TRP HH2 1 23 TRP HZ3 2.500 . 2.700 2.441 2.436 2.443 . 0 0 "[ .]" 1
177 1 24 LEU H 1 24 LEU HB2 3.200 . 3.300 2.941 2.105 3.607 0.307 2 0 "[ .]" 1
178 1 24 LEU H 1 24 LEU QD 4.500 2.500 4.500 3.093 2.560 3.897 . 0 0 "[ .]" 1
179 1 24 LEU H 1 24 LEU HG 4.500 2.500 4.500 3.061 1.968 4.462 0.532 2 1 "[ + .]" 1
180 1 24 LEU H 1 25 SER H 4.500 2.500 4.500 2.526 2.233 2.629 0.267 3 0 "[ .]" 1
181 1 24 LEU H 1 27 ARG QD 4.500 2.500 4.500 4.865 4.248 5.932 1.432 4 2 "[ - +.]" 1
182 1 24 LEU HA 1 25 SER H 5.500 3.000 6.000 3.482 3.350 3.569 . 0 0 "[ .]" 1
183 1 24 LEU HA 1 27 ARG H 5.500 3.000 6.000 3.704 3.152 4.895 . 0 0 "[ .]" 1
184 1 24 LEU HA 1 27 ARG QB 4.500 3.000 4.500 3.377 2.495 4.393 0.505 4 1 "[ +.]" 1
185 1 24 LEU HB3 1 25 SER H 4.500 2.500 4.500 3.565 2.395 4.343 0.105 3 0 "[ .]" 1
186 1 24 LEU HG 1 25 SER H 4.500 2.500 4.500 3.730 2.350 5.106 0.606 4 1 "[ +.]" 1
187 1 25 SER H 1 25 SER HA 4.500 2.500 4.500 2.819 2.774 2.853 . 0 0 "[ .]" 1
188 1 25 SER H 1 25 SER HB3 4.500 2.500 4.500 2.674 2.469 2.975 0.031 1 0 "[ .]" 1
189 1 25 SER HA 1 26 ARG H 5.500 3.000 6.000 3.480 3.367 3.584 . 0 0 "[ .]" 1
190 1 25 SER HA 1 26 ARG HB2 5.500 3.000 6.000 5.702 5.519 5.827 . 0 0 "[ .]" 1
191 1 26 ARG H 1 26 ARG HA 4.500 2.500 4.500 2.864 2.824 2.900 . 0 0 "[ .]" 1
192 1 26 ARG H 1 26 ARG HB2 4.500 2.500 4.500 2.340 2.096 2.469 0.404 1 0 "[ .]" 1
193 1 26 ARG H 1 26 ARG HB3 4.500 2.500 4.500 3.551 3.385 3.623 . 0 0 "[ .]" 1
194 1 26 ARG H 1 26 ARG QG 4.500 2.500 4.500 2.755 2.278 3.739 0.222 2 0 "[ .]" 1
195 1 26 ARG HA 1 26 ARG HB2 3.200 2.500 3.300 2.995 2.927 3.025 . 0 0 "[ .]" 1
196 1 26 ARG HA 1 26 ARG HB3 4.500 2.500 4.500 2.571 2.473 2.750 0.027 2 0 "[ .]" 1
197 1 26 ARG HA 1 26 ARG QD 4.500 2.500 4.500 2.267 1.960 3.289 0.540 2 1 "[ + .]" 1
198 1 26 ARG HA 1 26 ARG QG 4.500 2.500 4.500 2.760 2.304 2.930 0.196 1 0 "[ .]" 1
199 1 26 ARG HA 1 26 ARG HG3 4.500 2.500 4.500 3.438 2.333 3.753 0.167 1 0 "[ .]" 1
200 1 26 ARG HA 1 27 ARG H 4.500 2.500 4.500 3.313 2.752 3.537 . 0 0 "[ .]" 1
201 1 26 ARG HA 1 29 THR H 4.500 2.500 4.500 6.016 4.268 6.781 2.281 5 4 "[*- *+]" 1
202 1 26 ARG HB2 1 26 ARG QD . 3.000 4.500 3.277 2.345 3.539 0.655 1 1 "[+ .]" 1
203 1 26 ARG HB2 1 27 ARG H 5.500 3.000 6.000 3.315 2.718 4.331 0.282 4 0 "[ .]" 1
204 1 26 ARG HB3 1 26 ARG QD 5.500 3.000 6.000 3.051 2.850 3.422 0.150 2 0 "[ .]" 1
205 1 26 ARG HB3 1 27 ARG H 4.500 2.500 4.500 3.890 3.306 4.358 . 0 0 "[ .]" 1
206 1 26 ARG QD 1 26 ARG HG2 4.500 2.500 4.500 2.171 2.166 2.174 0.334 1 0 "[ .]" 1
207 1 26 ARG HE 1 26 ARG QG 5.500 3.000 6.000 2.985 2.358 3.268 0.642 2 1 "[ + .]" 1
208 1 27 ARG H 1 27 ARG HA 4.500 2.500 4.500 2.856 2.758 2.931 . 0 0 "[ .]" 1
209 1 27 ARG H 1 27 ARG QG 4.500 2.500 4.500 3.449 2.557 3.997 . 0 0 "[ .]" 1
210 1 27 ARG HA 1 27 ARG QB 4.500 2.500 4.500 2.450 2.355 2.500 0.145 3 0 "[ .]" 1
211 1 27 ARG HA 1 27 ARG QD 4.500 2.500 4.500 2.925 2.098 3.351 0.402 3 0 "[ .]" 1
212 1 27 ARG HA 1 27 ARG HG2 4.500 2.500 4.500 3.564 3.272 3.686 . 0 0 "[ .]" 1
213 1 27 ARG HA 1 27 ARG QG 4.500 2.500 4.500 2.554 2.306 3.083 0.194 4 0 "[ .]" 1
214 1 27 ARG HA 1 28 ASN H 5.500 3.000 6.000 3.512 3.367 3.568 . 0 0 "[ .]" 1
215 1 27 ARG QB 1 27 ARG QD 5.500 3.000 6.000 2.403 2.159 2.845 0.841 4 4 "[** +-]" 1
216 1 28 ASN H 1 28 ASN HB2 4.500 2.500 4.500 3.225 2.793 3.453 . 0 0 "[ .]" 1
217 1 28 ASN H 1 28 ASN HB3 5.500 3.000 6.000 3.068 2.804 3.847 0.196 2 0 "[ .]" 1
218 1 29 THR H 1 29 THR HA 4.500 2.500 4.500 2.844 2.732 2.894 . 0 0 "[ .]" 1
219 1 29 THR HA 1 30 LYS H 4.500 2.500 4.500 2.673 2.319 3.517 0.181 3 0 "[ .]" 1
220 1 30 LYS H 1 30 LYS HA 4.500 2.500 4.500 2.923 2.894 2.948 . 0 0 "[ .]" 1
221 1 30 LYS H 1 30 LYS HB2 5.500 3.000 6.000 3.280 2.544 3.880 0.456 4 0 "[ .]" 1
222 1 30 LYS H 1 30 LYS QG 4.500 2.500 4.500 2.996 2.194 4.091 0.306 1 0 "[ .]" 1
223 1 30 LYS H 1 30 LYS HG3 4.500 2.500 4.500 3.710 2.208 4.626 0.292 1 0 "[ .]" 1
224 1 30 LYS HA 1 30 LYS QG 5.500 3.000 6.000 3.121 2.819 3.406 0.181 2 0 "[ .]" 1
225 1 30 LYS HA 1 30 LYS HG3 4.500 2.500 4.500 3.607 3.274 3.728 . 0 0 "[ .]" 1
226 1 30 LYS HB2 1 30 LYS HG3 2.500 . 2.700 2.665 2.397 3.016 0.316 5 0 "[ .]" 1
stop_
save_
Contact the webmaster for help, if required. Saturday, May 11, 2024 7:06:04 AM GMT (wattos1)