Project name: CUR-TS-PCa001_VH_PSMA_J591_T1

Chain sequence(s)	A: EVQLVESGGGLVQPGGSLRLSCAASGYSFTSYWWVRQAPGKGLEWVSIYPGNGDSRFTISRDNSKNTLYLQMNSLRAEDTAVYYCARLTGRYFDYWGWGQGTLVTVSS
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No

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]       FoldX:    Starting FoldX energy minimalization                                        (00:00:00)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:01:12)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:13)

• Minimal score value: -2.8652
• Maximal score value: 1.9458
• Average score: -0.4276
• Total score value: -46.1778

The table below lists A3D score for protein residues. Residues with A3D score > 0.0000 are marked by yellow rows.

residue index	residue name	chain	Aggrescan3D score	mutation
1	E	A	-1.8206
2	V	A	-0.5785
3	Q	A	-0.8808
4	L	A	0.0000
5	V	A	1.1278
6	E	A	0.0000
7	S	A	-0.1935
8	G	A	-0.6367
9	G	A	0.1362
10	G	A	0.6766
11	L	A	1.3387
12	V	A	0.0000
13	Q	A	-1.3871
14	P	A	-1.6438
15	G	A	-1.3955
16	G	A	-0.9558
17	S	A	-1.3334
18	L	A	-1.1273
19	R	A	-2.2451
20	L	A	0.0000
21	S	A	-0.5871
22	C	A	0.0000
23	A	A	-0.1599
24	A	A	0.0000
25	S	A	-0.6560
26	G	A	-0.3802
27	Y	A	1.1692
28	S	A	0.9819
29	F	A	1.9458
30	T	A	0.7253
31	S	A	0.7988
32	Y	A	0.0000
33	W	A	0.8717
34	W	A	0.0000
35	V	A	0.0000
36	R	A	-0.3276
37	Q	A	-0.7638
38	A	A	-1.2395
39	P	A	-1.2452
40	G	A	-1.4647
41	K	A	-2.2912
42	G	A	-1.2126
43	L	A	-0.0437
44	E	A	-0.8443
45	W	A	0.4236
46	V	A	0.0000
47	S	A	0.0000
48	I	A	1.2151
49	Y	A	0.9771
50	P	A	-0.3289
51	G	A	-0.9646
52	N	A	-1.3099
53	G	A	-1.2094
54	D	A	-1.5790
55	S	A	-1.2458
56	R	A	-1.0747
57	F	A	0.0000
58	T	A	-1.0351
59	I	A	0.0000
60	S	A	-1.2745
61	R	A	-2.8330
62	D	A	-2.7358
63	N	A	-2.6791
64	S	A	-2.2085
65	K	A	-2.8652
66	N	A	-2.0922
67	T	A	0.0000
68	L	A	0.0000
69	Y	A	-1.1504
70	L	A	0.0000
71	Q	A	-1.5544
72	M	A	0.0000
73	N	A	-1.4742
74	S	A	-1.1641
75	L	A	0.0000
76	R	A	-2.3599
77	A	A	-1.8035
78	E	A	-2.2848
79	D	A	0.0000
80	T	A	-0.4851
81	A	A	0.0000
82	V	A	0.7697
83	Y	A	0.0000
84	Y	A	0.5858
85	C	A	0.0000
86	A	A	0.0000
87	R	A	0.0000
88	L	A	0.6053
89	T	A	0.6201
90	G	A	-0.5924
91	R	A	-1.2863
92	Y	A	0.3913
93	F	A	0.5509
94	D	A	-0.5849
95	Y	A	0.8466
96	W	A	0.9138
97	G	A	0.4791
98	W	A	0.7188
99	G	A	0.0466
100	Q	A	-0.6077
101	G	A	0.0000
102	T	A	0.6159
103	L	A	1.5680
104	V	A	0.0000
105	T	A	0.3221
106	V	A	0.0000
107	S	A	-0.5043
108	S	A	-0.8980