NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
383306 |
1jy6   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1jy6
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 133
_Distance_constraint_stats_list.Viol_count 1490
_Distance_constraint_stats_list.Viol_total 12608.580
_Distance_constraint_stats_list.Viol_max 1.443
_Distance_constraint_stats_list.Viol_rms 0.3190
_Distance_constraint_stats_list.Viol_average_all_restraints 0.2626
_Distance_constraint_stats_list.Viol_average_violations_only 0.4454
_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 12 THR 7.386 0.589 10 7 "[- * . * +** .* ]"
1 13 ALA 30.653 1.102 6 19 [-****+*************]
1 14 LEU 29.016 1.334 1 16 "[+* -** *******.****]"
1 15 ASN 26.135 1.189 1 14 "[+* -** *** ******]"
1 16 THR 6.113 0.590 2 2 "[ + . 1 . - ]"
1 17 DPR 6.505 0.566 5 6 "[ * + -1 .** *]"
1 18 ALA 20.341 0.642 9 13 "[ **** *+1* ***** *]"
1 19 VAL 14.769 0.642 9 14 "[ **** *+-* ***** *]"
1 20 GLN 41.260 1.249 10 18 "[*********+* **-****]"
1 21 LYS 43.949 1.334 1 19 [+*************-****]
1 22 TRP 36.967 1.102 6 17 "[*****+** *-**** ***]"
1 23 HIS 26.256 1.443 13 15 "[*** ******* +** * *]"
1 24 PHE 34.914 1.158 16 17 "[***** *-*******+* *]"
1 25 VAL 37.191 1.093 11 19 [-*********+********]
1 26 LEU 25.813 1.158 16 15 "[***** * * ****+*-*]"
1 27 DPR 4.576 0.781 16 2 "[ - 1 .+ ]"
1 28 GLY 23.545 0.781 16 11 "[ * * * * ***.+*-*]"
1 29 TYR 41.444 1.106 13 19 [************+****-*]
1 30 LYS 49.865 1.137 14 19 [*-***********+*****]
1 31 CYS 41.652 1.093 11 19 [**********+**-*****]
1 32 GLU 40.015 1.443 13 17 "[*********** +-* ***]"
1 33 ILE 45.061 1.062 13 19 [*********-**+******]
1 34 LEU 28.421 1.321 10 18 "[*********+* ***-***]"
1 35 ALA 21.185 1.249 10 16 "[*** * ***+* ***-***]"
2 12 THR 4.803 0.460 11 0 "[ . 1 . ]"
2 13 ALA 24.901 1.020 13 17 "[ ***.**-****+******]"
2 14 LEU 23.484 1.024 17 13 "[ ***-* **** ** + *]"
2 15 ASN 24.810 1.009 2 18 "[*+**-*** **********]"
2 16 THR 6.303 0.514 11 1 "[ . 1+ . ]"
2 17 DPR 4.873 0.589 5 2 "[ - + 1 . ]"
2 18 ALA 18.518 0.642 15 12 "[ ****- *** *+ * *]"
2 19 VAL 12.985 0.642 15 11 "[ ***- *** *+ * *]"
2 20 GLN 37.815 1.170 11 19 [**********+**-*****]
2 21 LYS 42.058 1.307 11 19 [**********+*****-**]
2 22 TRP 35.680 1.020 13 18 [****.**-****+******]
2 23 HIS 22.562 1.005 17 12 "[ **.*** 1* *-.*+**]"
2 24 PHE 36.616 1.122 17 19 [***-************+**]
2 25 VAL 36.130 1.097 11 18 "[******-***+ *******]"
2 26 LEU 27.206 1.122 17 18 "[******-*********+ *]"
2 27 DPR 4.130 0.557 1 1 "[+ . 1 . ]"
2 28 GLY 10.216 0.557 1 2 "[+ . 1 - . ]"
2 29 TYR 31.293 1.017 1 15 "[+ ********-**** * ]"
2 30 LYS 44.796 1.147 14 19 [******-******+*****]
2 31 CYS 42.787 1.097 11 19 [***-******+********]
2 32 GLU 34.430 1.137 14 17 "[*-********* *+.****]"
2 33 ILE 52.888 1.074 14 19 [*******-*****+*****]
2 34 LEU 27.430 1.307 11 18 [-***.*****+********]
2 35 ALA 17.878 1.170 11 12 "[-** * **+* *. ***]"
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 12 THR H 1 12 THR HA . . 3.000 2.846 2.485 2.948 . 0 0 "[ . 1 . ]" 1
2 1 12 THR HA 1 13 ALA H . . 2.000 2.389 2.150 2.589 0.589 10 7 "[- * . * +** .* ]" 1
3 1 13 ALA H 1 13 ALA HA . . 3.000 2.843 2.222 2.938 . 0 0 "[ . 1 . ]" 1
4 1 13 ALA HA 1 14 LEU H . . 2.000 2.416 2.191 2.619 0.619 1 6 "[+* . -1 **. * ]" 1
5 1 13 ALA HA 1 22 TRP HA . . 2.500 3.308 2.482 3.602 1.102 6 15 "[* ***+** 1****- ***]" 1
6 1 14 LEU H 1 14 LEU HA . . 3.000 2.917 2.847 2.938 . 0 0 "[ . 1 . ]" 1
7 1 14 LEU H 1 21 LYS H . . 3.500 4.258 3.621 4.834 1.334 1 14 "[+* *** * *-* *.****]" 1
8 1 14 LEU HA 1 15 ASN H . . 2.000 2.353 2.176 2.557 0.557 5 4 "[ -+ 1 . * *]" 1
9 1 15 ASN H 1 15 ASN HA . . 3.000 2.876 2.685 2.917 . 0 0 "[ . 1 . ]" 1
10 1 15 ASN HA 1 16 THR H . . 2.000 2.322 2.252 2.590 0.590 2 2 "[ + . 1 . - ]" 1
11 1 15 ASN HA 1 20 GLN HA . . 2.500 3.199 2.483 3.689 1.189 1 14 "[+* *** -** ******]" 1
12 1 16 THR H 1 16 THR HA . . 3.000 2.938 2.925 2.949 . 0 0 "[ . 1 . ]" 1
13 1 17 DPR HA 1 18 ALA H . . 2.000 2.342 2.150 2.566 0.566 5 6 "[ * + -1 .** *]" 1
14 1 18 ALA H 1 18 ALA HA . . 2.500 2.806 2.659 2.940 0.440 7 0 "[ . 1 . ]" 1
15 1 18 ALA HA 1 19 VAL H . . 3.000 3.412 2.932 3.642 0.642 9 12 "[ * ** *+1* ***-* *]" 1
16 1 19 VAL H 1 19 VAL HA . . 3.000 2.903 2.813 2.941 . 0 0 "[ . 1 . ]" 1
17 1 19 VAL HA 1 20 GLN H . . 2.000 2.355 2.187 2.629 0.629 2 4 "[ +* * - . ]" 1
18 1 20 GLN H 1 20 GLN HA . . 3.000 2.906 2.862 2.920 . 0 0 "[ . 1 . ]" 1
19 1 20 GLN H 1 35 ALA H . . 3.500 4.253 3.622 4.749 1.249 10 14 "[*** * ***+* -*** * ]" 1
20 1 20 GLN HA 1 21 LYS H . . 2.000 2.364 2.203 2.678 0.678 1 2 "[+ . 1 - ]" 1
21 1 21 LYS H 1 21 LYS HA . . 3.000 2.929 2.881 2.940 . 0 0 "[ . 1 . ]" 1
22 1 21 LYS HA 1 22 TRP H . . 2.000 2.317 2.179 2.693 0.693 6 2 "[ .+- 1 . ]" 1
23 1 21 LYS HA 1 34 LEU HA . . 2.500 3.374 2.899 3.821 1.321 10 18 "[*******-*+* *******]" 1
24 1 22 TRP H 1 22 TRP HA . . 3.000 2.917 2.704 2.943 . 0 0 "[ . 1 . ]" 1
25 1 22 TRP H 1 33 ILE H . . 3.500 4.024 3.527 4.562 1.062 13 9 "[ * *** *- + . * *]" 1
26 1 22 TRP HA 1 23 HIS H . . 2.000 2.288 2.205 2.484 0.484 3 0 "[ . 1 . ]" 1
27 1 22 TRP HD1 1 33 ILE HB . . 3.500 3.502 3.471 3.574 0.074 11 0 "[ . 1 . ]" 1
28 1 23 HIS H 1 23 HIS HA . . 3.000 2.921 2.900 2.932 . 0 0 "[ . 1 . ]" 1
29 1 23 HIS HA 1 24 PHE H . . 2.000 2.260 2.186 2.614 0.614 13 1 "[ . 1 + . ]" 1
30 1 23 HIS HA 1 32 GLU HA . . 2.500 3.284 2.476 3.943 1.443 13 15 "[*** ***-*** +** * *]" 1
31 1 23 HIS HD2 1 25 VAL QG . . 3.500 2.846 2.116 4.096 0.596 13 1 "[ . 1 + . ]" 1
32 1 24 PHE H 1 24 PHE HA . . 3.000 2.927 2.838 2.937 . 0 0 "[ . 1 . ]" 1
33 1 24 PHE H 1 31 CYS H . . 3.500 4.123 3.723 4.500 1.000 7 13 "[***** +-**** *.* ]" 1
34 1 24 PHE HA 1 25 VAL H . . 2.000 2.256 2.194 2.453 0.453 15 0 "[ . 1 . ]" 1
35 1 24 PHE QE 1 26 LEU HG . . 2.500 3.176 2.142 3.658 1.158 16 13 "[*-*** * 1 ****+* *]" 1
36 1 25 VAL H 1 25 VAL HA . . 3.000 2.934 2.910 2.941 . 0 0 "[ . 1 . ]" 1
37 1 25 VAL HA 1 26 LEU H . . 2.000 2.238 2.183 2.419 0.419 11 0 "[ . 1 . ]" 1
38 1 25 VAL HA 1 30 LYS HA . . 2.500 2.996 2.485 3.489 0.989 9 9 "[-***. **+1 ** ]" 1
39 1 25 VAL HA 1 31 CYS H . . 2.500 3.417 2.876 3.593 1.093 11 18 "[* -*******+********]" 1
40 1 26 LEU H 1 26 LEU HA . . 3.000 2.912 2.845 2.939 . 0 0 "[ . 1 . ]" 1
41 1 26 LEU H 1 29 TYR H . . 3.500 3.919 3.469 4.606 1.106 13 8 "[ * * * + .**-*]" 1
42 1 27 DPR HA 1 28 GLY H . . 2.000 2.241 2.148 2.781 0.781 16 2 "[ - 1 .+ ]" 1
43 1 28 GLY H 1 28 GLY HA2 . . 2.500 2.866 2.261 2.951 0.451 1 0 "[ . 1 . ]" 1
44 1 28 GLY H 1 29 TYR H . . 2.000 2.295 2.008 2.680 0.680 16 3 "[ . - 1 *.+ ]" 1
45 1 28 GLY HA2 1 29 TYR H . . 3.000 3.308 2.881 3.616 0.616 3 9 "[ + * * ***. *-*]" 1
46 1 29 TYR H 1 29 TYR HA . . 3.000 2.886 2.710 2.944 . 0 0 "[ . 1 . ]" 1
47 1 29 TYR HA 1 30 LYS H . . 2.000 2.276 2.188 2.508 0.508 16 1 "[ . 1 .+ ]" 1
48 1 29 TYR HA 2 33 ILE HA . . 2.500 3.352 2.909 3.535 1.035 5 18 "[****+***********- *]" 1
49 1 29 TYR QD 2 33 ILE MD . . 3.500 2.672 1.854 3.657 0.157 5 0 "[ . 1 . ]" 1
50 1 29 TYR QD 2 33 ILE MG . . 3.500 3.095 2.413 3.421 . 0 0 "[ . 1 . ]" 1
51 1 29 TYR QE 2 33 ILE MD . . 3.500 2.807 2.223 3.514 0.014 16 0 "[ . 1 . ]" 1
52 1 29 TYR QE 2 33 ILE MG . . 3.500 2.604 2.148 3.107 . 0 0 "[ . 1 . ]" 1
53 1 30 LYS H 1 30 LYS HA . . 3.000 2.933 2.900 2.939 . 0 0 "[ . 1 . ]" 1
54 1 30 LYS H 2 32 GLU H . . 3.500 4.237 3.518 4.637 1.137 14 15 "[*-* ******* *+. ***]" 1
55 1 30 LYS H 2 33 ILE HA . . 2.500 3.398 3.187 3.574 1.074 14 19 [**-**********+*****] 1
56 1 30 LYS HA 1 31 CYS H . . 2.000 2.216 2.176 2.296 0.296 4 0 "[ . 1 . ]" 1
57 1 31 CYS CB 2 31 CYS SG . . 3.000 3.066 2.978 3.136 0.136 13 0 "[ . 1 . ]" 1
58 1 31 CYS H 1 31 CYS HA . . 3.000 2.924 2.868 2.931 . 0 0 "[ . 1 . ]" 1
59 1 31 CYS HA 1 32 GLU H . . 2.000 2.267 2.221 2.532 0.532 14 1 "[ . 1 +. ]" 1
60 1 31 CYS SG 2 31 CYS CB . . 3.000 3.070 2.990 3.149 0.149 14 0 "[ . 1 . ]" 1
61 1 31 CYS SG 2 31 CYS SG . . 2.000 2.028 1.980 2.100 0.100 7 0 "[ . 1 . ]" 1
62 1 32 GLU H 1 32 GLU HA . . 3.000 2.907 2.876 2.919 . 0 0 "[ . 1 . ]" 1
63 1 32 GLU H 2 30 LYS H . . 3.500 4.292 3.650 4.647 1.147 14 16 "[-****** *** *+* ***]" 1
64 1 32 GLU HA 1 33 ILE H . . 2.000 2.261 2.202 2.508 0.508 14 1 "[ . 1 +. ]" 1
65 1 33 ILE H 1 33 ILE HA . . 3.000 2.932 2.917 2.939 . 0 0 "[ . 1 . ]" 1
66 1 33 ILE HA 1 34 LEU H . . 2.000 2.259 2.179 2.505 0.505 10 1 "[ . + . ]" 1
67 1 33 ILE HA 2 29 TYR HA . . 2.500 3.159 2.677 3.505 1.005 11 14 "[* ******-+* *** * ]" 1
68 1 33 ILE HA 2 30 LYS H . . 2.500 3.160 2.557 3.546 1.046 14 12 "[* *** - 1***+** * ]" 1
69 1 33 ILE MD 2 29 TYR QD . . 3.500 2.688 1.999 3.499 . 0 0 "[ . 1 . ]" 1
70 1 33 ILE MD 2 29 TYR QE . . 3.500 2.599 1.836 3.362 . 0 0 "[ . 1 . ]" 1
71 1 33 ILE MG 2 29 TYR QD . . 3.500 2.949 1.957 3.513 0.013 15 0 "[ . 1 . ]" 1
72 1 33 ILE MG 2 29 TYR QE . . 3.500 2.573 1.798 3.087 . 0 0 "[ . 1 . ]" 1
73 1 34 LEU H 1 34 LEU HA . . 3.000 2.933 2.909 2.940 . 0 0 "[ . 1 . ]" 1
74 1 34 LEU HA 1 35 ALA H . . 2.000 2.362 2.179 2.524 0.524 17 4 "[ . * 1 .-+ *]" 1
75 1 35 ALA H 1 35 ALA HA . . 3.000 2.939 2.929 2.943 . 0 0 "[ . 1 . ]" 1
76 2 12 THR H 2 12 THR HA . . 3.000 2.945 2.921 2.948 . 0 0 "[ . 1 . ]" 1
77 2 12 THR HA 2 13 ALA H . . 2.000 2.253 2.151 2.460 0.460 11 0 "[ . 1 . ]" 1
78 2 13 ALA H 2 13 ALA HA . . 3.000 2.939 2.912 2.942 . 0 0 "[ . 1 . ]" 1
79 2 13 ALA HA 2 14 LEU H . . 2.000 2.262 2.186 2.481 0.481 15 0 "[ . 1 . ]" 1
80 2 13 ALA HA 2 22 TRP HA . . 2.500 3.296 2.677 3.520 1.020 13 17 "[ ***.**-****+******]" 1
81 2 14 LEU H 2 14 LEU HA . . 3.000 2.937 2.928 2.940 . 0 0 "[ . 1 . ]" 1
82 2 14 LEU H 2 21 LYS H . . 3.500 4.198 3.519 4.524 1.024 17 13 "[ ****- **** ** + *]" 1
83 2 14 LEU HA 2 15 ASN H . . 2.000 2.276 2.176 2.524 0.524 6 4 "[ -+ 1 . * *]" 1
84 2 15 ASN H 2 15 ASN HA . . 3.000 2.903 2.812 2.917 . 0 0 "[ . 1 . ]" 1
85 2 15 ASN HA 2 16 THR H . . 2.000 2.332 2.252 2.514 0.514 11 1 "[ . 1+ . ]" 1
86 2 15 ASN HA 2 20 GLN HA . . 2.500 3.197 2.488 3.509 1.009 2 16 "[*+**.*** * **-*****]" 1
87 2 16 THR H 2 16 THR HA . . 3.000 2.942 2.914 2.948 . 0 0 "[ . 1 . ]" 1
88 2 17 DPR HA 2 18 ALA H . . 2.000 2.256 2.150 2.589 0.589 5 2 "[ - + 1 . ]" 1
89 2 18 ALA H 2 18 ALA HA . . 2.500 2.847 2.695 2.942 0.442 1 0 "[ . 1 . ]" 1
90 2 18 ALA HA 2 19 VAL H . . 3.000 3.363 2.896 3.642 0.642 15 11 "[ ***- *** *+ * *]" 1
91 2 19 VAL H 2 19 VAL HA . . 3.000 2.903 2.825 2.941 . 0 0 "[ . 1 . ]" 1
92 2 19 VAL HA 2 20 GLN H . . 2.000 2.313 2.183 2.554 0.554 5 1 "[ + 1 . ]" 1
93 2 20 GLN H 2 20 GLN HA . . 3.000 2.910 2.838 2.920 . 0 0 "[ . 1 . ]" 1
94 2 20 GLN H 2 35 ALA H . . 3.500 4.152 3.747 4.670 1.170 11 11 "[ ** * *-+* *. ***]" 1
95 2 20 GLN HA 2 21 LYS H . . 2.000 2.328 2.203 2.549 0.549 17 2 "[ . 1 . + *]" 1
96 2 21 LYS H 2 21 LYS HA . . 3.000 2.934 2.918 2.940 . 0 0 "[ . 1 . ]" 1
97 2 21 LYS HA 2 22 TRP H . . 2.000 2.274 2.177 2.475 0.475 11 0 "[ . 1 . ]" 1
98 2 21 LYS HA 2 34 LEU HA . . 2.500 3.414 2.595 3.807 1.307 11 18 [***-.*****+********] 1
99 2 22 TRP H 2 22 TRP HA . . 3.000 2.941 2.936 2.943 . 0 0 "[ . 1 . ]" 1
100 2 22 TRP H 2 33 ILE H . . 3.500 4.027 3.539 4.507 1.007 13 9 "[*** . *- 1**+*. ]" 1
101 2 22 TRP HA 2 23 HIS H . . 2.000 2.277 2.206 2.458 0.458 6 0 "[ . 1 . ]" 1
102 2 22 TRP HD1 2 33 ILE HB . . 3.500 3.500 3.477 3.528 0.028 9 0 "[ . 1 . ]" 1
103 2 23 HIS H 2 23 HIS HA . . 3.000 2.926 2.908 2.932 . 0 0 "[ . 1 . ]" 1
104 2 23 HIS HA 2 24 PHE H . . 2.000 2.233 2.190 2.456 0.456 14 0 "[ . 1 . ]" 1
105 2 23 HIS HA 2 32 GLU HA . . 2.500 3.073 2.592 3.505 1.005 17 11 "[ **.* * 1* *-.*+**]" 1
106 2 23 HIS HD2 2 25 VAL QG . . 3.500 2.959 2.089 4.251 0.751 7 2 "[ . + 1 .- ]" 1
107 2 24 PHE H 2 24 PHE HA . . 3.000 2.932 2.884 2.938 . 0 0 "[ . 1 . ]" 1
108 2 24 PHE H 2 31 CYS H . . 3.500 4.252 3.547 4.522 1.022 11 16 "[ *-*****1+********]" 1
109 2 24 PHE HA 2 25 VAL H . . 2.000 2.243 2.193 2.324 0.324 18 0 "[ . 1 . ]" 1
110 2 24 PHE QE 2 26 LEU HG . . 2.500 3.139 2.012 3.622 1.122 17 14 "[****.* -******. + *]" 1
111 2 25 VAL H 2 25 VAL HA . . 3.000 2.936 2.926 2.941 . 0 0 "[ . 1 . ]" 1
112 2 25 VAL HA 2 26 LEU H . . 2.000 2.301 2.184 2.517 0.517 11 2 "[ . - 1+ . ]" 1
113 2 25 VAL HA 2 30 LYS HA . . 2.500 2.920 2.471 3.467 0.967 13 8 "[ - .*** ** + * ]" 1
114 2 25 VAL HA 2 31 CYS H . . 2.500 3.331 2.804 3.597 1.097 11 18 "[********-*+ *******]" 1
115 2 26 LEU H 2 26 LEU HA . . 3.000 2.932 2.893 2.940 . 0 0 "[ . 1 . ]" 1
116 2 26 LEU H 2 29 TYR H . . 3.500 3.930 3.480 4.517 1.017 1 8 "[+ ** * 1- * ** ]" 1
117 2 27 DPR HA 2 28 GLY H . . 2.000 2.217 2.150 2.557 0.557 1 1 "[+ . 1 . ]" 1
118 2 28 GLY H 2 28 GLY QA . . 2.500 2.326 2.177 2.498 . 0 0 "[ . 1 . ]" 1
119 2 28 GLY H 2 29 TYR H . . 2.000 2.318 1.963 2.528 0.528 12 1 "[ . 1 + . ]" 1
120 2 28 GLY QA 2 29 TYR H . . 3.000 2.836 2.670 2.960 . 0 0 "[ . 1 . ]" 1
121 2 29 TYR H 2 29 TYR HA . . 3.000 2.897 2.815 2.945 . 0 0 "[ . 1 . ]" 1
122 2 29 TYR HA 2 30 LYS H . . 2.000 2.235 2.187 2.377 0.377 8 0 "[ . 1 . ]" 1
123 2 30 LYS H 2 30 LYS HA . . 3.000 2.934 2.898 2.940 . 0 0 "[ . 1 . ]" 1
124 2 30 LYS HA 2 31 CYS H . . 2.000 2.248 2.176 2.402 0.402 7 0 "[ . 1 . ]" 1
125 2 31 CYS H 2 31 CYS HA . . 3.000 2.928 2.908 2.932 . 0 0 "[ . 1 . ]" 1
126 2 31 CYS HA 2 32 GLU H . . 2.000 2.252 2.220 2.348 0.348 14 0 "[ . 1 . ]" 1
127 2 32 GLU H 2 32 GLU HA . . 3.000 2.910 2.878 2.919 . 0 0 "[ . 1 . ]" 1
128 2 32 GLU HA 2 33 ILE H . . 2.000 2.249 2.203 2.324 0.324 14 0 "[ . 1 . ]" 1
129 2 33 ILE H 2 33 ILE HA . . 3.000 2.936 2.927 2.939 . 0 0 "[ . 1 . ]" 1
130 2 33 ILE HA 2 34 LEU H . . 2.000 2.241 2.176 2.459 0.459 18 0 "[ . 1 . ]" 1
131 2 34 LEU H 2 34 LEU HA . . 3.000 2.936 2.923 2.940 . 0 0 "[ . 1 . ]" 1
132 2 34 LEU HA 2 35 ALA H . . 2.000 2.289 2.177 2.505 0.505 1 1 "[+ . 1 . ]" 1
133 2 35 ALA H 2 35 ALA HA . . 3.000 2.939 2.923 2.943 . 0 0 "[ . 1 . ]" 1
stop_
save_
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