Project name: BRCA1

Status: done

Started: 2026-04-22 13:15:18
Chain sequence(s) A: MDLSALRVEEVQNVINAMQKILECPICLELIKEPVSTKCDHIFCKFCMLKLLNQKKGPSQCPLCKNDITKRSLQESTRFSQLVEELLKIICAFQLDTGLEYANSYNFAKKENNSPEHLKDEVSIIQSMGYRNRAKRLLQSEPENPSLQETSLSVQLSNLGTVRTLRTKQRIQPQKTSVYIELGSDSSEDTVNKATYCSVGDQELLQITPQGTRDEISLDSAKKAACEFSETDVTNTEHHQPSNNDLNTTEKRAAERHPEKYQGSSVSNLHVEPCGTNTHASSLQHENSSLLLTKDRMNVEKAEFCNKSKQPGLARSQHNRWAGSKETCNDRRTPSTEKKVDLNADPLCERKEWNKQKLPCSENPRDTEDVPWITLNSSIQKVNEWFSRSDELLGSDDSHDGESESNAKVADVLDVLNEVDEYSGSSEKIDLLASDPHEALICKSERVHSKSVESNIEDKIFGKTYRKKASLPNLSHVTENLIIGAFVTEPQIIQERPLTNKLKRKRRPTSGLHPEDFIKKADLAVQKTPEMINQGTNQTEQNGQVMNITNSGHENKTKGDSIQNEKNPNPIESLEKESAFKTKAEPISSSISNMELELNIHNSKAPKKNRLRRKSSTRHIHALELVVSRNLSPPNCTELQIDSCSSSEEIKKKKYNQMPVRHSRNLQLMEGKEPATGAKKSNKPNEQTSKRHDSDTFPELKLTNAPGSFTKCSNTSELKEFVNPSLPREEKEEKLETVKVSNNAEDPKDLMLSGERVLQTERSVESSSISLVPGTDYGTQESISLLEVSTLGKAKTEPNKCVSQCAAFENPKGLIHGCSKDNRNDTEGFKYPLGHEVNHSRETSIEMEESELDAQYLQNTFKVSKRQSFAPFSNPGNAEEECATFSAHSGSLKKQSPKVTFECEQKEENQGKNESNIKPVQTVNITAGFPVVGQKDKPVDNAKCSIKGGSRFCLSSQFRGNETGLITPNKHGLLQNPYRIPPLFPIKSFVKTKCKKNLLEENFEEHSMSPEREMGNENIPSTVSTISRNNIRENVFKEASSSNINEVGSSTNEVGSSINEIGSSDENIQAELGRNRGPKLNAMLRLGVLQPEVYKQSLPGSNCKHPEIKKQEYEEVVQTVNTDFSPYLISDNLEQPMGSSHASQVCSETPDDLLDDGEIKEDTSFAENDIKESSAVFSKSVQKGELSRSPSPFTHTHLAQGYRRGAKKLESSEENLSSEDEELPCFQHLLFGKVNNIPSQSTRHSTVATECLSKNTEENLLSLKNSLNDCSNQVILAKASQEHHLSEETKCSASLFSSQCSELEDLTANTNTQDPFLIGSSKQMRHQSESQGVGLSDKELVSDDEERGTGLEENNQEEQSMDSNLGEAASGCESETSVSEDCSGLSSQSDILTTQQRDTMQHNLIKLQQEMAELEAVLEQHGSQPSNSYPSIISDSSALEDLRNPEQSTSEKAVLTSQKSSEYPISQNPEGLSADKFEVSADSSTSKNKEPGVERSSPSKCPSLDDRWYMHSCSGSLQNRNYPSQEELIKVVDVEEQQLEESGPHDLTETSYLPRQDLEGTPYLESGISLFSDDPESDPSEDRAPESARVGNIPSSTSALKVPQLKVAESAQSPAAAHTTDTAGYNAMEESVSREKPELTASTERVNKRMSMVVSGLTPEEFMLVYKFARKHHITLTNLITEETTHVVMKTDAEFVCERTLKYFLGIAGGKWVVSYFWVTQSIKERKMLNEHDFEVRGDVVNGRNHQGPKRARESQDRKIFRGLEICCYGPFTNMPTDQLEWMVQLCGASVVKELSSFTLGTGVHPIVVVQPDAWTEDNGFHAIGQMCEAPVVTREWVLDSVALYQCQELDTYLIPQIPHSHY
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
pH calculations No
alphaCutter usage A: MDLSALRVEEVQNVINAMQKILECPICLELIKEPVSTKCDHIFCKFCMLKLLNQKKGPSQCPLCKNDITKRSLQESTRFSQLVEELLKIICAFQLDTGLEYANSYNFAKKENNSPEHLKDEVSI

IQSMGYRNRAKRLLQSEPENPSLQETSLSVQLSNLGTVRTLRTKQRIQPQKTSVYIELGSDSSEDTVNKATYCSVGDQELLQITPQGTRDEISLDSAKKAACEFSETDVTNTEHHQPSNNDLNTTEKRAAERHPEKYQGSSVSNLHVEPCGTNTHASSLQHENSSLLLTKDRMNVEKAEFCNKSKQPGLARSQHNRWAGSKETCNDRRTPSTEKKVDLNADPLCERKEWNKQKLPCSENPRDTEDVPWITLNSSIQKVNEWFSRSDELLGSDDSHDGESESNAKVADVLDVLNEVDEYSGSSEKIDLLASDPHEALICKSERVHSKSVESNIEDKIFGKTYRKKASLPNLSHVTENLIIGAFVTEPQIIQERPLTNKLKRKRRPTSGLHPEDFIKKADLAVQKTPEMINQGTNQTEQNGQVMNITNSGHENKTKGDSIQNEKNPNPIESLEKESAFKTKAEPISSSISNMELELNIHNSKAPKKNRLRRKSSTRHIHALELVVSRNLSPPNCTELQIDSCSSSEEIKKKKYNQMPVRHSRNLQLMEGKEPATGAKKSNKPNEQTSKRHDSDTFPELKLTNAPGSFTKCSNTSELKEFVNPSLPREEKEEKLETVKVSNNAEDPKDLMLSGERVLQTERSVESSSISLVPGTDYGTQESISLLEVSTLGKAKTEPNKCVSQCAAFENPKGLIHGCSKDNRNDTEGFKYPLGHEVNHSRETSIEMEESELDAQYLQNTFKVSKRQSFAPFSNPGNAEEECATFSAHSGSLKKQSPKVTFECEQKEENQGKNESNIKPVQTVNITAGFPVVGQKDKPVDNAKCSIKGGSRFCLSSQFRGNETGLITPNKHGLLQNPYRIPPLFPIKSFVKTKCKKNLLEENFEEHSMSPEREMGNENIPSTVSTISRNNIRENVFKEASSSNINEVGSSTNEVGSSINEIGSSDENIQAELGRNRGPKLNAMLRLGVLQPEVYKQSLPGSNCKHPEIKKQEYEEVVQTVNTDFSPYLISDNLEQPMGSSHASQVCSETPDDLLDDGEIKEDTSFAENDIKESSAVFSKSVQKGELSRSPSPFTHTHLAQGYRRGAKKLESSEENLSSEDEELPCFQHLLFGKVNNIPSQSTRHSTVATECLSKNTEENLLSLKNSLNDCSNQVILAKASQEHHLSEETKCSASLFSSQCSELEDLTANTNTQDPFLIGSSKQMRHQSESQGVGLSDKELVSDDEERGTGLEENNQEEQSMDSNLGEAASGCESETSVSEDCSGLSSQSDILTTQQRDTMQHNLIKLQQEMAELEAVLEQHGSQPSNSYPSIISDSSALEDLRNPEQSTSEKAVLTSQKSSEYPISQNPEGLSADKFEVSADSSTSKNKEPGVERSSPSKCPSLDDRWYMHSCSGSLQNRNYPSQEELIKVVDVEEQQLEESGPHDLTETSYLPRQDLEGTPYLESGISLFSDDPESDPSEDRAPESARVGNIPSSTSALKVPQLKVAESAQSPAAAHTTDTAGYNAMEESVSREKPELTASTERVNK

RMSMVVSGLTPEEFMLVYKFARKHHITLTNLITEETTHVVMKTDAEFVCERTLKYFLGIAGGKWVVSYFWVTQSIKERKMLNEHDFEVRGDVVNGRNHQGPKRARESQDRKIFRGLEICCYGPFTNMPTDQLEWMVQLCGASVVKELSSFTLGTGVHPIVVVQPDAWTEDNGFHAIGQMCEAPVVTREWVLDSVALYQCQELDTYLIPQIPHSHY
(Red indicates removed residues)
Dynamic mode No
Automated mutations No
Downloads Download all the data
Simulation log
[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       PDB:      Running AlphaCutter                                                         (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:36)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:09:09)
[INFO]       Main:     Simulation completed successfully.                                          (00:09:12)
Show buried residues

Minimal score value
-4.1669
Maximal score value
2.0651
Average score
-0.9113
Total score value
-308.9446

The table below lists A4D score for protein residues. Residues with A4D score > 0.0000 are marked by yellow rows.

residue index residue name chain Aggrescan4D score mutation
1 M A 0.4454
2 D A -0.8251
3 L A 0.2967
4 S A -0.1873
5 A A -0.3403
6 L A 0.1197
7 R A -1.4856
8 V A -1.0234
9 E A -2.2875
10 E A -2.0215
11 V A -0.3419
12 Q A -0.9444
13 N A -1.4038
14 V A 0.8238
15 I A 0.0000
16 N A -0.3991
17 A A 0.3529
18 M A 0.6572
19 Q A 0.0000
20 K A -0.8362
21 I A 1.1273
22 L A 0.0000
23 E A -0.5785
24 C A 0.0000
25 P A 0.3895
26 I A 0.7934
27 C A 0.6150
28 L A 0.6269
29 E A -1.2651
30 L A 0.0000
31 I A 0.0000
32 K A -2.6401
33 E A -2.8207
34 P A 0.0000
35 V A 0.0000
36 S A 0.0000
37 T A 0.0000
38 K A -3.0625
39 C A -2.1776
40 D A -2.4560
41 H A -1.2089
42 I A -1.1361
43 F A 0.0000
44 C A 0.0000
45 K A -1.1233
46 F A 0.8811
47 C A 0.0000
48 M A 0.0000
49 L A -0.4620
50 K A -1.4016
51 L A -1.1738
52 L A -1.9810
53 N A -2.9403
54 Q A -2.9918
55 K A -3.2481
56 K A -3.0050
57 G A -2.1578
58 P A -1.8714
59 S A -2.7137
60 Q A -2.8160
61 C A 0.0000
62 P A -0.4419
63 L A 0.1061
64 C A -1.4475
65 K A -2.7090
66 N A -3.2815
67 D A -3.4922
68 I A 0.0000
69 T A -2.2463
70 K A -2.7554
71 R A -3.0109
72 S A -2.5460
73 L A -2.4322
74 Q A -3.0154
75 E A -3.0198
76 S A -2.3524
77 T A -1.9976
78 R A -2.4798
79 F A -2.0028
80 S A -2.6252
81 Q A -2.6180
82 L A -1.7352
83 V A 0.0000
84 E A -3.2179
85 E A -2.8072
86 L A 0.0000
87 L A -1.1057
88 K A -1.9859
89 I A -0.3146
90 I A 0.0000
91 C A -0.0970
92 A A 0.0237
93 F A 0.0000
94 Q A -0.3549
95 L A 0.5493
96 D A -1.0462
97 T A -0.5138
98 G A -0.5461
99 L A -0.2257
100 E A -1.4225
101 Y A 0.0000
102 A A -0.8116
103 N A -1.4314
104 S A -0.5669
105 Y A -0.0444
106 N A -0.5201
107 F A 0.4562
108 A A -1.1198
109 K A -2.8452
110 K A -3.6903
111 E A -4.1669
112 N A -3.6000
113 N A -2.8213
114 S A -1.8949
115 P A -1.8732
116 E A -2.1641
117 H A -1.5596
118 L A -0.9105
119 K A -2.1725
120 D A -2.7683
121 E A -1.8899
122 V A 0.5086
123 S A 0.9392
124 I A 2.0651
1649 R A -2.1532
1650 M A -1.0819
1651 S A 0.0000
1652 M A 0.0000
1653 V A 0.0000
1654 V A 0.1000
1655 S A -0.5003
1656 G A -1.0122
1657 L A -0.3913
1658 T A -0.5772
1659 P A -0.6824
1660 E A -1.2922
1661 E A -0.5021
1662 F A 0.4659
1663 M A 0.7493
1664 L A 0.3455
1665 V A 0.0000
1666 Y A -0.0150
1667 K A -1.2565
1668 F A 0.0000
1669 A A 0.0000
1670 R A -2.9473
1671 K A -3.0223
1672 H A -2.0394
1673 H A -2.2274
1674 I A 0.0000
1675 T A -0.8498
1676 L A 0.0087
1677 T A -0.1919
1678 N A -0.4405
1679 L A 0.9367
1680 I A 0.0000
1681 T A -1.3158
1682 E A -2.7195
1683 E A -2.9958
1684 T A 0.0000
1685 T A -1.0731
1686 H A 0.0000
1687 V A 0.0000
1688 V A 0.0000
1689 M A 0.0000
1690 K A -1.1146
1691 T A -1.1365
1692 D A -1.5233
1693 A A -0.6772
1694 E A -1.9966
1695 F A -1.2095
1696 V A 0.0000
1697 C A 0.0000
1698 E A -1.4809
1699 R A -0.5946
1700 T A -0.7896
1701 L A -0.2455
1702 K A 0.0256
1703 Y A 0.0000
1704 F A 0.0000
1705 L A 0.0000
1706 G A 0.0000
1707 I A 0.0000
1708 A A 0.0000
1709 G A -0.6987
1710 G A -1.0258
1711 K A -0.7406
1712 W A -0.3049
1713 V A 0.0000
1714 V A 0.0000
1715 S A 0.0000
1716 Y A 0.5369
1717 F A 1.0437
1718 W A 0.0000
1719 V A 0.0000
1720 T A -0.1920
1721 Q A -0.9591
1722 S A 0.0000
1723 I A -1.9325
1724 K A -2.8833
1725 E A -2.9048
1726 R A -3.5499
1727 K A -3.1020
1728 M A -1.4657
1729 L A -1.5232
1730 N A -2.1994
1731 E A -1.7541
1732 H A -2.4268
1733 D A -2.5217
1734 F A 0.0000
1735 E A 0.0000
1736 V A 0.0000
1737 R A -1.9358
1738 G A 0.0000
1739 D A 0.0000
1740 V A 1.3669
1741 V A 1.8107
1742 N A 0.4000
1743 G A -0.5710
1744 R A -2.3493
1745 N A -2.5079
1746 H A -1.6528
1747 Q A -1.6102
1748 G A 0.0000
1749 P A 0.0000
1750 K A -2.0554
1751 R A -2.1195
1752 A A 0.0000
1753 R A -2.0554
1754 E A -3.1192
1755 S A -2.9029
1756 Q A -2.9044
1757 D A -3.5994
1758 R A -3.8025
1759 K A -2.7857
1760 I A -1.5593
1761 F A 0.0000
1762 R A -2.6567
1763 G A -1.2302
1764 L A -0.6918
1765 E A 0.0000
1766 I A 0.0000
1767 C A 0.0000
1768 C A -0.6321
1769 Y A -0.2872
1770 G A -0.0055
1771 P A -0.3211
1772 F A -0.5031
1773 T A -0.8914
1774 N A -1.2496
1775 M A 0.0000
1776 P A -1.1613
1777 T A -1.1734
1778 D A -1.9978
1779 Q A -1.2095
1780 L A 0.0000
1781 E A -1.1779
1782 W A -0.7162
1783 M A 0.0000
1784 V A 0.0000
1785 Q A -1.0424
1786 L A -0.7404
1787 C A 0.0000
1788 G A -1.7009
1789 A A 0.0000
1790 S A -0.5074
1791 V A -0.5675
1792 V A 0.0000
1793 K A -2.4630
1794 E A -2.5409
1795 L A -1.0580
1796 S A -0.8593
1797 S A -0.8541
1798 F A -0.1032
1799 T A 0.5764
1800 L A 1.3351
1801 G A 0.3265
1802 T A -0.0320
1803 G A -0.2782
1804 V A -0.0327
1805 H A -0.5832
1806 P A -0.2741
1807 I A 0.0000
1808 V A 0.0000
1809 V A 0.0000
1810 V A 0.0000
1811 Q A 0.0000
1812 P A -1.2998
1813 D A -1.7684
1814 A A 0.0000
1815 W A -1.6099
1816 T A -1.8222
1817 E A -2.9428
1818 D A -3.2624
1819 N A -2.5434
1820 G A -1.3994
1821 F A -0.5428
1822 H A -0.6876
1823 A A -0.2116
1824 I A 0.0000
1825 G A -0.6706
1826 Q A -0.7211
1827 M A 0.2787
1828 C A -0.4922
1829 E A -1.7201
1830 A A 0.0000
1831 P A -0.6004
1832 V A 0.0000
1833 V A 0.0000
1834 T A -0.4737
1835 R A -0.7493
1836 E A -1.3745
1837 W A 0.0000
1838 V A 0.0000
1839 L A 0.0000
1840 D A -0.5249
1841 S A 0.0000
1842 V A 0.0000
1843 A A 0.0000
1844 L A -0.6264
1845 Y A 0.0000
1846 Q A -1.4243
1847 C A -0.8567
1848 Q A -1.4957
1849 E A -2.2771
1850 L A -1.2140
1851 D A -1.9783
1852 T A -1.1520
1853 Y A -0.6244
1854 L A -0.0604
1855 I A 0.0000
1856 P A -0.0296
1857 Q A -0.1628
1858 I A 0.3632
1859 P A -0.6626
1860 H A -1.1719
1861 S A -0.7956
1862 H A -0.7646
1863 Y A 0.6596
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