NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
605172 |
2n70   |
25788 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2n70
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 177
_Distance_constraint_stats_list.Viol_count 881
_Distance_constraint_stats_list.Viol_total 24806.426
_Distance_constraint_stats_list.Viol_max 5.512
_Distance_constraint_stats_list.Viol_rms 0.9345
_Distance_constraint_stats_list.Viol_average_all_restraints 0.3504
_Distance_constraint_stats_list.Viol_average_violations_only 1.4079
_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 8 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 VAL 82.452 2.215 5 20 [****+**-************]
1 11 VAL 0.974 0.094 18 0 "[ . 1 . 2]"
1 12 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 ALA 2.224 0.156 2 0 "[ . 1 . 2]"
1 14 ASN 0.501 0.097 19 0 "[ . 1 . 2]"
1 15 ILE 86.728 4.218 19 20 [*******-**********+*]
1 16 ILE 123.687 2.728 16 20 [***************+****]
1 17 GLY 72.360 3.566 5 20 [****+-**************]
1 18 ILE 365.616 5.351 15 20 [**************+-****]
1 19 LEU 108.432 3.896 3 20 [**+************-****]
1 20 HIS 71.648 2.215 5 20 [****+********-******]
1 21 LEU 55.149 1.764 9 20 [*******-+***********]
1 22 ILE 0.153 0.025 19 0 "[ . 1 . 2]"
1 23 LEU 60.868 3.222 4 20 [***+******-*********]
1 24 TRP 46.155 1.482 9 20 [*******-+***********]
1 25 ILE 117.618 4.556 9 20 [********+******-****]
1 26 LEU 26.345 1.061 18 18 "[****.**-*********+ *]"
1 27 ASP 74.039 3.896 3 20 [**+***-*************]
1 28 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 30 PHE 22.416 2.215 5 20 [****+*****-*********]
1 31 PHE 0.710 0.279 10 0 "[ . 1 . 2]"
1 32 LYS 22.929 2.215 5 20 [****+*****-*********]
1 34 ILE 108.829 5.512 18 20 [***************-*+**]
2 10 VAL 8.383 0.677 11 8 "[ * . - 1+* * ** *]"
2 11 VAL 0.131 0.094 18 0 "[ . 1 . 2]"
2 12 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
2 13 ALA 0.705 0.084 15 0 "[ . 1 . 2]"
2 14 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
2 15 ILE 77.844 4.218 19 20 [***************-**+*]
2 16 ILE 123.687 2.728 16 20 [***************+****]
2 17 GLY 10.349 1.460 19 4 "[ *- 1 .* +2]"
2 18 ILE 391.723 5.351 15 20 [**************+**-**]
2 19 LEU 17.962 1.061 18 18 "[****.**********-*+ *]"
2 20 HIS 40.966 2.215 5 20 [****+*****-*********]
2 21 LEU 46.126 1.764 9 20 [********+******-****]
2 22 ILE 26.149 1.906 1 19 "[+** *************-**]"
2 23 LEU 60.135 3.222 4 20 [***+******-*********]
2 24 TRP 31.373 1.482 9 20 [********+********-**]
2 25 ILE 111.998 4.556 9 20 [********+******-****]
2 26 LEU 17.962 1.061 18 18 "[****.**********-*+ *]"
2 27 ASP 68.346 3.896 3 20 [**+******-**********]
2 30 PHE 22.183 2.215 5 20 [****+*****-*********]
2 31 PHE 0.617 0.279 10 0 "[ . 1 . 2]"
2 32 LYS 22.183 2.215 5 20 [****+*****-*********]
2 34 ILE 108.609 5.512 18 20 [***************-*+**]
3 9 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
3 10 VAL 56.108 2.215 5 20 [****+**********-****]
3 11 VAL 101.046 2.215 5 20 [****+**-************]
3 12 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
3 13 ALA 56.938 4.218 19 20 [*****************-+*]
3 14 ASN 261.210 5.351 15 20 [*********-****+*****]
3 15 ILE 80.395 4.641 16 20 [*************-*+****]
3 16 ILE 0.111 0.025 19 0 "[ . 1 . 2]"
3 17 GLY 33.070 1.764 9 20 [********+*********-*]
3 18 ILE 62.226 3.566 5 20 [****+********-******]
3 19 LEU 92.097 3.222 4 20 [***+***-************]
3 20 HIS 120.927 4.556 9 20 [********+****-******]
3 21 LEU 285.172 3.896 3 20 [**+**************-**]
3 22 ILE 47.807 3.538 16 19 "[***** *********+**-*]"
3 23 LEU 31.962 1.061 18 18 "[****.**-*********+ *]"
3 24 TRP 316.684 5.512 18 20 [***************-*+**]
3 25 ILE 77.641 3.538 16 20 [***************+*-**]
3 26 LEU 5.617 0.943 16 3 "[ . - 1 * .+ 2]"
3 28 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
4 10 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
4 11 VAL 8.383 0.677 11 8 "[ * . - 1+* * ** *]"
4 13 ALA 0.705 0.084 15 0 "[ . 1 . 2]"
4 14 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
4 15 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
4 16 ILE 0.111 0.025 19 0 "[ . 1 . 2]"
4 17 GLY 4.906 0.643 19 1 "[ . 1 . +2]"
4 18 ILE 62.226 3.566 5 20 [****+********-******]
4 19 LEU 78.096 3.222 4 20 [***+***********-****]
4 20 HIS 25.561 1.068 7 20 [******+******-******]
4 21 LEU 28.278 1.061 18 19 [****.**-*********+**]
4 22 ILE 4.609 1.005 10 3 "[ * + . -2]"
4 23 LEU 17.962 1.061 18 18 "[****.**********-*+ *]"
4 24 TRP 7.929 0.796 9 2 "[ . +1 . - 2]"
4 25 ILE 4.609 1.005 10 3 "[ * + . -2]"
4 26 LEU 0.000 0.000 . 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 8 PRO CA 1 11 VAL CA 5.922 . 8.335 5.264 4.965 5.444 . 0 0 "[ . 1 . 2]" 1
2 1 8 PRO CG 1 11 VAL CG2 4.848 . 7.004 6.128 5.871 6.882 . 0 0 "[ . 1 . 2]" 1
3 1 9 LEU CD1 1 12 ALA N 5.000 . 5.500 3.689 3.057 4.015 . 0 0 "[ . 1 . 2]" 1
4 1 10 VAL CA 1 13 ALA CB 3.941 . 5.880 4.115 3.762 4.387 . 0 0 "[ . 1 . 2]" 1
5 1 10 VAL CA 1 26 LEU C 4.561 . 7.561 5.516 5.153 5.964 . 0 0 "[ . 1 . 2]" 1
6 1 10 VAL CA 1 27 ASP CG 4.762 . 7.762 5.835 5.309 6.716 . 0 0 "[ . 1 . 2]" 1
7 1 10 VAL CB 1 15 ILE CG1 4.043 . 7.043 7.941 7.299 8.104 1.061 18 18 "[****.**********-*+ *]" 1
8 1 10 VAL CB 1 15 ILE CG1 4.244 . 7.244 7.644 7.036 7.921 0.677 11 8 "[ * . - 1+* * ** *]" 1
9 1 10 VAL CG1 1 15 ILE CA 4.743 . 7.743 6.927 6.546 8.022 0.279 10 0 "[ . 1 . 2]" 1
10 1 10 VAL CG1 1 15 ILE CG2 4.283 . 7.283 7.479 7.230 8.288 1.005 10 3 "[ * + . -2]" 1
11 1 10 VAL CG1 1 16 ILE C 4.738 . 7.738 8.847 8.383 9.953 2.215 5 20 [****+*****-*********] 1
12 1 10 VAL CG1 1 16 ILE CA 4.537 . 7.537 6.663 6.358 6.984 . 0 0 "[ . 1 . 2]" 1
13 1 10 VAL CG1 1 16 ILE CA 4.206 . 7.206 8.014 7.555 9.123 1.917 19 15 "[** *****-* * ** *+*]" 1
14 1 10 VAL CG1 1 16 ILE CG1 4.345 . 7.345 7.294 6.408 8.631 1.286 19 6 "[ * * * * .- +2]" 1
15 1 10 VAL CG1 1 18 ILE CD1 4.489 . 7.489 4.905 3.634 7.377 . 0 0 "[ . 1 . 2]" 1
16 1 10 VAL CG1 1 18 ILE CD1 4.227 . 7.227 7.002 6.004 8.756 1.530 19 6 "[ * * - * .* +2]" 1
17 1 10 VAL CG2 1 14 ASN CG 6.443 . 7.499 5.407 5.207 5.583 . 0 0 "[ . 1 . 2]" 1
18 1 11 VAL CG1 1 13 ALA N 5.000 . 5.500 2.637 2.516 2.760 . 0 0 "[ . 1 . 2]" 1
19 1 11 VAL CG1 1 34 ILE CD1 4.627 . 7.627 5.020 3.637 6.871 . 0 0 "[ . 1 . 2]" 1
20 1 11 VAL CG1 3 20 HIS CD2 3.636 . 6.636 3.740 3.619 4.368 . 0 0 "[ . 1 . 2]" 1
21 1 11 VAL CG1 3 20 HIS CE1 3.063 . 6.063 3.313 2.968 3.583 . 0 0 "[ . 1 . 2]" 1
22 1 11 VAL CG1 3 20 HIS CD2 3.433 . 6.433 3.226 2.906 3.688 . 0 0 "[ . 1 . 2]" 1
23 1 11 VAL CG1 3 20 HIS CE1 2.869 . 5.869 2.826 2.656 2.989 . 0 0 "[ . 1 . 2]" 1
24 1 11 VAL CG1 3 24 TRP CB 4.042 . 7.042 5.963 5.610 6.152 . 0 0 "[ . 1 . 2]" 1
25 1 11 VAL CG2 1 13 ALA CB 3.754 . 6.754 6.009 5.740 6.175 . 0 0 "[ . 1 . 2]" 1
26 1 11 VAL CG2 1 13 ALA CB 3.786 . 6.786 6.819 6.757 6.870 0.084 15 0 "[ . 1 . 2]" 1
27 1 11 VAL CG2 1 16 ILE C 4.439 . 7.439 6.463 6.306 6.810 . 0 0 "[ . 1 . 2]" 1
28 1 11 VAL CG2 1 16 ILE C 4.096 . 7.096 5.250 4.603 5.385 . 0 0 "[ . 1 . 2]" 1
29 1 11 VAL CG2 1 16 ILE CA 5.122 . 8.122 6.438 6.240 6.581 . 0 0 "[ . 1 . 2]" 1
30 1 11 VAL CG2 1 20 HIS CE1 2.786 . 5.786 3.408 3.015 3.687 . 0 0 "[ . 1 . 2]" 1
31 1 11 VAL CG2 1 20 HIS CE1 2.662 . 5.662 2.966 2.707 3.198 . 0 0 "[ . 1 . 2]" 1
32 1 11 VAL CG2 1 20 HIS CG 4.455 . 7.455 3.625 3.358 3.854 . 0 0 "[ . 1 . 2]" 1
33 1 11 VAL CG2 1 24 TRP CB 4.064 . 7.064 5.980 5.611 6.185 . 0 0 "[ . 1 . 2]" 1
34 1 11 VAL CG2 1 24 TRP CE3 4.842 . 7.842 7.765 7.611 7.936 0.094 18 0 "[ . 1 . 2]" 1
35 1 11 VAL CG2 1 24 TRP CE3 4.518 . 7.518 7.434 7.079 7.567 0.049 18 0 "[ . 1 . 2]" 1
36 1 13 ALA CB 1 15 ILE CA 4.352 . 7.352 6.314 5.996 6.428 . 0 0 "[ . 1 . 2]" 1
37 1 13 ALA CB 1 15 ILE CA 4.094 . 7.094 5.561 5.256 6.035 . 0 0 "[ . 1 . 2]" 1
38 1 13 ALA CB 1 18 ILE CD1 4.322 . 7.322 4.085 3.441 5.402 . 0 0 "[ . 1 . 2]" 1
39 1 13 ALA CB 1 18 ILE CD1 4.125 . 7.125 4.848 4.041 5.983 . 0 0 "[ . 1 . 2]" 1
40 1 13 ALA CB 1 19 LEU CD1 4.158 . 7.158 6.801 5.832 7.108 . 0 0 "[ . 1 . 2]" 1
41 1 13 ALA CB 1 23 LEU CD2 4.065 . 7.565 7.635 7.485 7.720 0.156 2 0 "[ . 1 . 2]" 1
42 1 13 ALA CB 3 11 VAL CA 4.293 . 7.293 6.706 6.263 7.026 . 0 0 "[ . 1 . 2]" 1
43 1 13 ALA CB 3 11 VAL CA 3.633 . 6.633 4.728 4.635 4.881 . 0 0 "[ . 1 . 2]" 1
44 1 14 ASN C 1 15 ILE CD1 8.698 . 10.291 5.493 5.052 5.578 . 0 0 "[ . 1 . 2]" 1
45 1 14 ASN CA 1 16 ILE C 3.709 . 6.709 5.140 5.057 5.183 . 0 0 "[ . 1 . 2]" 1
46 1 14 ASN CB 1 16 ILE C 3.549 . 6.549 5.452 5.205 5.568 . 0 0 "[ . 1 . 2]" 1
47 1 14 ASN CB 1 16 ILE C 3.810 . 6.810 6.299 6.202 6.354 . 0 0 "[ . 1 . 2]" 1
48 1 14 ASN CG 1 15 ILE CD1 6.959 . 8.138 5.360 4.524 5.544 . 0 0 "[ . 1 . 2]" 1
49 1 14 ASN CG 1 15 ILE CG2 5.150 . 5.661 5.684 5.644 5.757 0.097 19 0 "[ . 1 . 2]" 1
50 1 15 ILE CA 3 13 ALA CB 4.560 . 7.560 10.296 9.257 11.778 4.218 19 20 [*****************-+*] 1
51 1 15 ILE CG2 1 23 LEU CD1 4.095 . 7.095 6.579 5.482 7.522 0.427 4 0 "[ . 1 . 2]" 1
52 1 15 ILE CG2 1 26 LEU C 4.442 . 7.442 4.524 3.945 5.306 . 0 0 "[ . 1 . 2]" 1
53 1 15 ILE CG2 1 26 LEU C 4.067 . 7.067 4.513 3.942 5.281 . 0 0 "[ . 1 . 2]" 1
54 1 16 ILE C 1 18 ILE CG2 3.548 . 6.548 5.278 4.796 5.491 . 0 0 "[ . 1 . 2]" 1
55 1 16 ILE C 1 18 ILE CG2 4.079 . 7.079 5.801 4.833 6.172 . 0 0 "[ . 1 . 2]" 1
56 1 16 ILE C 1 22 ILE CD1 4.570 . 7.570 6.324 5.503 6.614 . 0 0 "[ . 1 . 2]" 1
57 1 16 ILE C 1 22 ILE CD1 4.761 . 7.761 6.246 5.465 6.531 . 0 0 "[ . 1 . 2]" 1
58 1 16 ILE C 1 22 ILE CG2 3.618 . 6.618 6.108 5.951 6.467 . 0 0 "[ . 1 . 2]" 1
59 1 16 ILE CA 1 23 LEU CD1 4.780 . 7.780 6.885 6.754 6.988 . 0 0 "[ . 1 . 2]" 1
60 1 16 ILE CA 3 24 TRP CB 4.531 . 7.531 8.702 8.607 8.891 1.360 9 20 [********+****-******] 1
61 1 16 ILE CD1 3 21 LEU CD2 6.500 2.500 7.000 9.566 9.291 9.728 2.728 16 20 [***************+*-**] 1
62 1 16 ILE CG1 3 14 ASN CB 4.688 . 7.688 4.878 4.514 6.212 . 0 0 "[ . 1 . 2]" 1
63 1 17 GLY CA 1 20 HIS CA 5.445 . 7.370 5.068 4.917 5.235 . 0 0 "[ . 1 . 2]" 1
64 1 17 GLY CA 1 20 HIS CB 5.616 . 7.955 4.236 4.002 4.499 . 0 0 "[ . 1 . 2]" 1
65 1 17 GLY CA 3 14 ASN CA 5.100 . 7.300 7.743 7.224 8.760 1.460 19 4 "[ *- 1 .* +2]" 1
66 1 17 GLY CA 3 14 ASN CB 5.485 . 7.954 7.827 7.512 8.901 0.947 19 1 "[ . 1 . +2]" 1
67 1 17 GLY CA 3 14 ASN CB 5.800 . 8.350 7.475 7.092 8.095 . 0 0 "[ . 1 . 2]" 1
68 1 17 GLY N 3 18 ILE CD1 5.000 . 5.500 8.601 6.679 9.066 3.566 5 20 [****+********-******] 1
69 1 18 ILE CD1 1 22 ILE CD1 6.500 2.500 7.000 6.543 4.322 7.011 0.011 11 0 "[ . 1 . 2]" 1
70 1 18 ILE CD1 1 27 ASP CA 4.497 . 7.497 7.659 6.328 8.440 0.943 16 3 "[ . - 1 * .+ 2]" 1
71 1 18 ILE CD1 1 27 ASP CA 4.595 . 7.595 3.879 3.540 4.681 . 0 0 "[ . 1 . 2]" 1
72 1 18 ILE CD1 3 14 ASN N 5.000 . 5.500 8.149 6.700 9.503 4.003 16 20 [*************-*+****] 1
73 1 18 ILE CD1 3 15 ILE CG2 4.504 . 8.504 12.524 11.384 13.146 4.641 16 20 [*************-*+****] 1
74 1 18 ILE CG2 1 20 HIS C 3.923 . 6.923 6.784 6.637 7.010 0.087 12 0 "[ . 1 . 2]" 1
75 1 18 ILE CG2 3 14 ASN N 5.000 . 5.500 10.127 9.522 10.851 5.351 15 20 [*************-+*****] 1
76 1 18 ILE CG2 3 14 ASN N 5.000 . 5.500 9.557 8.951 10.205 4.705 19 20 [*************-****+*] 1
77 1 19 LEU CD1 1 20 HIS CE1 4.300 . 5.100 4.451 3.614 4.871 . 0 0 "[ . 1 . 2]" 1
78 1 19 LEU CD1 1 24 TRP CE3 4.805 . 7.805 8.911 8.432 9.154 1.349 13 20 [********-***+*******] 1
79 1 19 LEU CD1 1 27 ASP CB 5.181 . 8.181 11.599 10.555 12.077 3.896 3 20 [**+******-**********] 1
80 1 20 HIS C 1 20 HIS CE1 6.081 . 7.289 3.639 3.600 3.727 . 0 0 "[ . 1 . 2]" 1
81 1 20 HIS C 1 22 ILE CG2 3.828 . 6.828 6.129 5.957 6.502 . 0 0 "[ . 1 . 2]" 1
82 1 20 HIS CA 1 24 TRP CA 6.698 . 8.623 6.060 5.887 6.242 . 0 0 "[ . 1 . 2]" 1
83 1 20 HIS CA 3 20 HIS CA 6.658 . 9.246 10.185 9.605 10.388 1.143 19 19 "[******** ********-+*]" 1
84 1 20 HIS CA 3 17 GLY CA 5.760 . 8.260 8.502 8.191 8.903 0.643 19 1 "[ . 1 . +2]" 1
85 1 20 HIS CD2 1 21 LEU CD1 6.340 . 7.610 4.882 4.608 5.536 . 0 0 "[ . 1 . 2]" 1
86 1 20 HIS CD2 1 21 LEU CD2 4.901 . 5.829 4.559 4.107 5.160 . 0 0 "[ . 1 . 2]" 1
87 1 20 HIS CD2 3 20 HIS C 6.995 . 8.420 7.202 6.790 7.543 . 0 0 "[ . 1 . 2]" 1
88 1 20 HIS CD2 3 20 HIS CD2 7.300 . 10.268 4.829 4.272 5.376 . 0 0 "[ . 1 . 2]" 1
89 1 20 HIS CD2 3 21 LEU CD1 5.295 . 6.316 3.513 2.983 3.827 . 0 0 "[ . 1 . 2]" 1
90 1 20 HIS CD2 3 21 LEU CD2 4.733 . 5.621 3.727 3.591 4.362 . 0 0 "[ . 1 . 2]" 1
91 1 20 HIS CE1 1 21 LEU CA 4.537 . 5.141 4.028 3.890 4.313 . 0 0 "[ . 1 . 2]" 1
92 1 20 HIS CE1 1 21 LEU CD1 6.164 . 7.392 5.926 5.811 6.479 . 0 0 "[ . 1 . 2]" 1
93 1 20 HIS CE1 1 24 TRP CB 4.250 . 5.022 3.648 3.380 4.075 . 0 0 "[ . 1 . 2]" 1
94 1 20 HIS CE1 3 20 HIS CE1 4.237 . 7.237 5.000 4.481 5.247 . 0 0 "[ . 1 . 2]" 1
95 1 20 HIS CE1 3 24 TRP CB 6.300 . 7.429 5.539 5.102 5.978 . 0 0 "[ . 1 . 2]" 1
96 1 20 HIS CE1 3 24 TRP CE2 5.611 . 6.707 4.452 4.201 5.071 . 0 0 "[ . 1 . 2]" 1
97 1 20 HIS CE1 3 20 HIS C 5.775 . 6.792 7.434 6.913 7.714 0.921 19 19 "[******** ****-****+*]" 1
98 1 20 HIS CE1 3 20 HIS CD2 5.900 . 8.485 5.437 4.924 5.812 . 0 0 "[ . 1 . 2]" 1
99 1 20 HIS CE1 3 20 HIS CE1 4.282 . 7.282 4.999 4.478 5.247 . 0 0 "[ . 1 . 2]" 1
100 1 20 HIS CE1 3 20 HIS CE1 5.173 . 6.165 5.219 4.639 5.486 . 0 0 "[ . 1 . 2]" 1
101 1 20 HIS CE1 3 21 LEU CD2 3.884 . 4.332 3.408 3.015 3.687 . 0 0 "[ . 1 . 2]" 1
102 1 20 HIS CE1 3 24 TRP CB 4.718 . 7.718 6.694 6.216 7.041 . 0 0 "[ . 1 . 2]" 1
103 1 20 HIS CG 3 20 HIS CD2 4.751 . 7.751 6.045 5.500 6.492 . 0 0 "[ . 1 . 2]" 1
104 1 20 HIS HE2 1 26 LEU H 6.500 2.500 7.000 6.104 4.816 6.346 . 0 0 "[ . 1 . 2]" 1
105 1 20 HIS HE2 3 21 LEU H 6.500 2.500 7.000 4.899 4.369 5.078 . 0 0 "[ . 1 . 2]" 1
106 1 20 HIS HE2 3 20 HIS HE2 6.500 2.500 7.000 1.876 1.432 2.747 1.068 7 12 "[** ***+ *1 ***. - *]" 1
107 1 20 HIS NE2 3 21 LEU CD1 5.000 . 5.500 3.564 2.955 3.918 . 0 0 "[ . 1 . 2]" 1
108 1 20 HIS NE2 3 21 LEU CD2 5.000 . 5.500 2.844 2.692 3.432 . 0 0 "[ . 1 . 2]" 1
109 1 21 LEU CD1 3 17 GLY N 5.000 . 5.500 6.908 6.612 7.264 1.764 9 20 [*****-**+***********] 1
110 1 21 LEU CD2 1 24 TRP CD1 4.840 . 5.753 3.808 3.722 4.136 . 0 0 "[ . 1 . 2]" 1
111 1 21 LEU CD2 1 24 TRP CE2 4.845 . 5.760 5.762 5.615 5.884 0.125 9 0 "[ . 1 . 2]" 1
112 1 21 LEU CD2 3 20 HIS CD2 4.171 . 4.925 3.741 3.619 4.370 . 0 0 "[ . 1 . 2]" 1
113 1 21 LEU CD2 3 20 HIS CE1 3.321 . 3.873 3.399 3.012 3.669 . 0 0 "[ . 1 . 2]" 1
114 1 21 LEU CD2 3 20 HIS NE2 5.000 . 5.500 2.847 2.697 3.439 . 0 0 "[ . 1 . 2]" 1
115 1 22 ILE CD1 3 16 ILE CD1 6.500 2.500 7.000 6.937 6.317 7.025 0.025 19 0 "[ . 1 . 2]" 1
116 1 23 LEU CD1 1 34 ILE CD1 4.542 . 7.542 6.597 5.792 6.978 . 0 0 "[ . 1 . 2]" 1
117 1 23 LEU CD2 1 34 ILE CD1 6.500 2.500 7.000 6.930 5.903 7.023 0.023 13 0 "[ . 1 . 2]" 1
118 1 23 LEU CD2 3 24 TRP CB 3.667 . 6.667 9.598 9.151 9.889 3.222 4 20 [***+******-*********] 1
119 1 24 TRP CA 1 27 ASP CA 5.406 . 7.696 5.374 5.188 5.674 . 0 0 "[ . 1 . 2]" 1
120 1 24 TRP CA 1 27 ASP CB 6.229 . 8.715 4.737 4.521 5.161 . 0 0 "[ . 1 . 2]" 1
121 1 24 TRP CB 3 20 HIS CE1 5.420 . 6.471 6.700 6.211 7.039 0.567 3 3 "[ + . 1 . -*2]" 1
122 1 24 TRP CB 3 20 HIS CE1 4.070 . 7.070 6.465 6.024 6.772 . 0 0 "[ . 1 . 2]" 1
123 1 24 TRP CB 3 20 HIS CE1 4.032 . 7.032 5.346 4.938 5.714 . 0 0 "[ . 1 . 2]" 1
124 1 24 TRP CD1 3 20 HIS CE1 4.732 . 7.732 4.982 4.827 5.407 . 0 0 "[ . 1 . 2]" 1
125 1 24 TRP CE2 1 28 ARG CA 6.000 . 7.189 5.796 5.400 5.994 . 0 0 "[ . 1 . 2]" 1
126 1 24 TRP CE2 3 20 HIS CE1 5.326 . 6.354 4.460 4.220 5.057 . 0 0 "[ . 1 . 2]" 1
127 1 24 TRP CE2 3 21 LEU CD1 4.785 . 5.685 6.194 6.095 6.376 0.691 3 11 "[* + .* - 1 ***.****2]" 1
128 1 24 TRP CH2 3 24 TRP CD1 7.900 . 11.000 5.953 5.858 6.211 . 0 0 "[ . 1 . 2]" 1
129 1 24 TRP H 3 24 TRP HE1 6.500 2.500 7.000 7.187 6.963 7.796 0.796 9 1 "[ . +1 . 2]" 1
130 1 24 TRP HE1 3 20 HIS HE2 4.500 . 5.000 5.107 4.541 6.482 1.482 9 3 "[ . +1* - 2]" 1
131 1 25 ILE CD1 3 20 HIS C 7.578 . 8.904 12.187 11.321 13.460 4.556 9 20 [********+********-**] 1
132 1 25 ILE H 3 24 TRP HE1 6.500 2.500 7.000 7.205 7.057 7.565 0.565 18 1 "[ . 1 . + 2]" 1
133 1 26 LEU CD2 1 30 PHE CD1 4.559 . 5.405 4.402 3.678 5.190 . 0 0 "[ . 1 . 2]" 1
134 1 27 ASP CA 1 31 PHE CD1 4.979 . 5.925 5.795 5.336 5.956 0.031 5 0 "[ . 1 . 2]" 1
135 1 27 ASP CA 1 32 LYS CA 5.803 . 8.187 7.598 7.243 8.118 . 0 0 "[ . 1 . 2]" 1
136 1 27 ASP CG 1 34 ILE CG2 6.776 . 7.912 4.621 3.975 5.708 . 0 0 "[ . 1 . 2]" 1
137 1 29 LEU CA 1 30 PHE CD1 5.215 . 6.217 4.100 3.789 4.479 . 0 0 "[ . 1 . 2]" 1
138 1 29 LEU CD1 1 30 PHE CD1 5.157 . 6.145 5.260 4.395 5.973 . 0 0 "[ . 1 . 2]" 1
139 1 29 LEU CD2 1 30 PHE CD1 5.978 . 7.162 4.890 4.100 5.276 . 0 0 "[ . 1 . 2]" 1
140 1 29 LEU CG 1 30 PHE CD1 5.478 . 6.542 4.734 4.319 4.990 . 0 0 "[ . 1 . 2]" 1
141 1 30 PHE CD1 1 34 ILE CD1 5.621 . 6.720 5.828 5.362 6.738 0.018 18 0 "[ . 1 . 2]" 1
142 1 30 PHE CD1 1 34 ILE CG1 6.452 . 7.749 5.775 4.882 6.561 . 0 0 "[ . 1 . 2]" 1
143 1 34 ILE CG2 3 24 TRP CE2 6.673 . 8.022 12.922 12.434 13.533 5.512 18 20 [********-********+**] 1
144 2 18 ILE CD1 2 22 ILE CD1 6.500 2.500 7.000 8.307 7.313 8.906 1.906 1 19 "[+** *************-**]" 1
145 3 10 VAL CA 3 13 ALA CA 4.872 . 7.033 4.894 4.658 5.063 . 0 0 "[ . 1 . 2]" 1
146 3 10 VAL CA 3 13 ALA CB 3.467 . 5.294 4.133 3.782 4.398 . 0 0 "[ . 1 . 2]" 1
147 3 10 VAL CA 3 14 ASN CA 5.463 . 7.926 6.038 5.819 6.254 . 0 0 "[ . 1 . 2]" 1
148 3 10 VAL CB 3 14 ASN CB 6.385 . 8.907 6.301 5.905 6.542 . 0 0 "[ . 1 . 2]" 1
149 3 10 VAL CG1 3 14 ASN CB 4.889 . 7.055 5.558 4.989 6.240 . 0 0 "[ . 1 . 2]" 1
150 3 11 VAL CA 3 12 ALA CB 3.501 . 5.337 4.875 4.870 4.878 . 0 0 "[ . 1 . 2]" 1
151 3 11 VAL CA 3 13 ALA CB 4.410 . 7.410 5.271 5.117 5.425 . 0 0 "[ . 1 . 2]" 1
152 3 11 VAL CA 3 14 ASN CA 5.430 . 7.369 4.859 4.734 5.337 . 0 0 "[ . 1 . 2]" 1
153 3 11 VAL CB 3 14 ASN CA 5.318 . 7.587 6.191 6.060 6.736 . 0 0 "[ . 1 . 2]" 1
154 3 11 VAL CG1 3 14 ASN CA 4.295 . 6.319 6.636 6.082 7.494 1.175 5 11 "[* *+*** - * *. **]" 1
155 3 11 VAL CG2 3 14 ASN CA 4.537 . 6.619 7.126 6.831 7.677 1.059 5 7 "[ * + * *1 . **-]" 1
156 3 11 VAL CG2 3 14 ASN CB 4.889 . 7.055 6.412 5.805 7.611 0.556 5 1 "[ + 1 . 2]" 1
157 3 14 ASN C 3 15 ILE CG1 5.176 . 5.931 4.039 3.981 4.169 . 0 0 "[ . 1 . 2]" 1
158 3 14 ASN C 3 16 ILE CG2 5.403 . 5.975 4.708 4.551 4.793 . 0 0 "[ . 1 . 2]" 1
159 3 14 ASN CA 3 17 GLY CA 5.806 . 8.094 4.594 4.372 4.750 . 0 0 "[ . 1 . 2]" 1
160 3 14 ASN CB 3 17 GLY CA 6.394 . 8.837 5.841 5.562 6.046 . 0 0 "[ . 1 . 2]" 1
161 3 17 GLY CA 3 20 HIS CA 4.693 . 6.812 5.068 4.918 5.235 . 0 0 "[ . 1 . 2]" 1
162 3 17 GLY CA 3 20 HIS CB 5.580 . 7.910 4.234 4.001 4.496 . 0 0 "[ . 1 . 2]" 1
163 3 20 HIS C 3 20 HIS CE1 5.867 . 7.024 3.640 3.598 3.731 . 0 0 "[ . 1 . 2]" 1
164 3 20 HIS C 3 21 LEU CD2 5.750 . 6.404 5.169 5.057 5.273 . 0 0 "[ . 1 . 2]" 1
165 3 20 HIS CD2 3 23 LEU CD2 6.703 . 8.059 7.714 7.402 7.948 . 0 0 "[ . 1 . 2]" 1
166 3 20 HIS CE1 3 23 LEU CD2 6.109 . 7.323 6.484 6.214 6.795 . 0 0 "[ . 1 . 2]" 1
167 3 20 HIS CE1 3 24 TRP CB 6.105 . 7.319 3.659 3.387 4.089 . 0 0 "[ . 1 . 2]" 1
168 3 20 HIS HE2 3 24 TRP HE1 6.000 . 6.500 5.932 5.312 7.389 0.889 9 2 "[ . +1 - 2]" 1
169 3 21 LEU CD1 3 24 TRP CE3 5.887 . 7.048 9.802 9.586 10.111 3.063 18 20 [**********-******+**] 1
170 3 21 LEU CD2 3 24 TRP CE2 5.415 . 6.464 5.774 5.620 5.917 . 0 0 "[ . 1 . 2]" 1
171 3 21 LEU CD2 3 24 TRP CE3 4.273 . 5.051 7.371 7.147 7.718 2.667 18 20 [**********-******+**] 1
172 3 21 LEU CD2 3 25 ILE CA 5.157 . 6.145 6.354 6.006 6.714 0.569 9 2 "[ . +1 . - 2]" 1
173 3 22 ILE CD1 3 25 ILE CD1 6.500 2.500 7.000 9.163 6.995 10.538 3.538 16 19 "[***** *******-*+****]" 1
174 3 24 TRP CE3 3 25 ILE CA 5.593 . 6.685 4.959 4.675 5.173 . 0 0 "[ . 1 . 2]" 1
175 3 24 TRP CE3 3 25 ILE CD1 6.504 . 7.812 7.768 6.080 8.608 0.796 10 10 "[ * ** * *+*- *. *]" 1
176 3 24 TRP CE3 3 25 ILE CG1 5.124 . 6.105 6.951 6.505 7.352 1.247 11 19 "[**********+****-* **]" 1
177 4 22 ILE CD1 4 25 ILE CD1 6.500 2.500 7.000 6.677 4.847 7.020 0.020 14 0 "[ . 1 . 2]" 1
stop_
save_
Contact the webmaster for help, if required. Sunday, April 28, 2024 9:34:41 PM GMT (wattos1)