Project name: Envafolimab

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

Simulation log

[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:07)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/b0b4cd5060f02f4/tmp/folded.pdb                (00:01:07)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:04)

• Minimal score value: -3.8301
• Maximal score value: 1.479
• Average score: -0.7326
• Total score value: -82.0525

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	Q	A	-1.5250
2	V	A	0.0000
3	Q	A	-1.1499
4	L	A	0.0000
5	V	A	1.2231
6	E	A	0.2770
7	S	A	-0.5823
8	G	A	-1.3700
9	G	A	-0.6532
10	G	A	-0.0748
11	L	A	1.1895
12	V	A	0.2354
13	Q	A	-1.0919
14	P	A	-1.5423
15	G	A	-1.3597
16	G	A	-0.8203
17	S	A	-0.9751
18	L	A	-0.9119
19	R	A	-2.2302
20	L	A	0.0000
21	S	A	-0.5781
22	C	A	0.0000
23	A	A	-0.2755
24	A	A	-0.7653
25	S	A	-1.2480
26	G	A	-1.8775
27	K	A	-2.3312
28	M	A	0.0000
29	S	A	-1.4206
30	S	A	-1.0494
31	R	A	-1.1982
32	R	A	-1.3586
33	C	A	0.0000
34	M	A	0.0000
35	A	A	0.0000
36	W	A	0.0000
37	F	A	0.0000
38	R	A	0.0000
39	Q	A	-1.7305
40	A	A	-1.5019
41	P	A	-1.2899
42	G	A	-2.0321
43	K	A	-3.4278
44	E	A	-3.8301
45	R	A	-3.1997
46	E	A	-2.6044
47	R	A	-1.7457
48	V	A	0.0000
49	A	A	0.0000
50	K	A	0.0356
51	L	A	0.0000
52	L	A	-0.2175
53	T	A	0.0000
54	T	A	-0.5472
55	S	A	-0.4530
56	G	A	-0.4724
57	S	A	-0.0422
58	T	A	0.3710
59	Y	A	0.5191
60	L	A	-0.4870
61	A	A	-1.3929
62	D	A	-2.3493
63	S	A	-1.7667
64	V	A	0.0000
65	K	A	-2.4490
66	G	A	-1.7573
67	R	A	-1.5100
68	F	A	0.0000
69	T	A	-0.7474
70	I	A	0.0000
71	S	A	-0.8915
72	R	A	-1.8235
73	D	A	-2.2337
74	N	A	-2.7453
75	S	A	-2.0013
76	K	A	-2.6219
77	N	A	-2.3637
78	T	A	0.0000
79	V	A	0.0000
80	Y	A	-0.8923
81	L	A	0.0000
82	Q	A	-1.2486
83	M	A	0.0000
84	N	A	-1.4007
85	S	A	-1.2415
86	L	A	0.0000
87	R	A	-2.2505
88	A	A	-1.6807
89	E	A	-2.2462
90	D	A	0.0000
91	T	A	-0.3332
92	A	A	0.0099
93	V	A	1.4790
94	Y	A	0.4949
95	Y	A	0.4683
96	C	A	0.0000
97	A	A	0.0000
98	A	A	0.0000
99	D	A	0.0000
100	S	A	0.0659
101	F	A	0.6534
102	E	A	-1.4361
103	D	A	-0.9192
104	P	A	-0.7469
105	T	A	-0.6603
106	C	A	0.0000
107	T	A	0.3048
108	L	A	1.2355
109	V	A	0.6537
110	T	A	0.2734
111	S	A	0.1575
112	S	A	-0.0194

Calculations for various pH values

This page contains details and comparisons for all models calculated at different pH points.
Please find suggestions on interpreting the results below. More details can be found in the Tutorial.
The input structure is globular. Max score is recommended for pH analysis.

pH	Average A4D Score	Max A4D Score
4.0	-0.796	3.0801
4.5	-0.8388	2.9258
5.0	-0.8895	2.7126
5.5	-0.938	2.4725
6.0	-0.9725	2.2396
6.5	-0.9847	2.0574
7.0	-0.9738	2.0574
7.5	-0.9472	2.0574
8.0	-0.9117	2.0574
8.5	-0.8704	2.0574
9.0	-0.8246	2.0574