Project name: a42b55c15245ec8

Chain sequence(s)	H: EVQLVESGGGVVQPGGSLKLSCVASGTDFSINFIRWYRQAPGKQREFVAGFTATGNTNYADSMKGRFTISRDNTKNAVYLQIDSLKPEDTAVYYCYMLDKWGQGTQVTVSS
Selected Chain(s)	H
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with H chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:59)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/a42b55c15245ec8/tmp/folded.pdb                (00:01:59)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:05)

• Minimal score value: -2.9844
• Maximal score value: 1.5345
• Average score: -0.7981
• Total score value: -88.5899

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	E	H	-2.1364
2	V	H	-1.9092
3	Q	H	-1.0983
4	L	H	0.4377
5	V	H	1.5345
6	E	H	0.4717
7	S	H	-0.3773
9	G	H	-1.1411
10	G	H	-0.6913
11	G	H	0.3192
12	V	H	1.2976
13	V	H	0.0398
14	Q	H	-1.3439
15	P	H	-1.3753
16	G	H	-1.4599
17	G	H	-0.9006
18	S	H	-1.0740
19	L	H	-0.7856
20	K	H	-1.8873
21	L	H	0.0000
22	S	H	-0.1019
23	C	H	0.0000
24	V	H	0.8886
25	A	H	0.0000
26	S	H	-1.0291
27	G	H	-1.6394
29	T	H	-1.6571
30	D	H	-1.9031
31	F	H	0.0000
32	S	H	-0.7881
33	I	H	-0.0645
39	N	H	-0.1923
40	F	H	0.5283
41	I	H	0.0000
42	R	H	-0.0210
43	W	H	0.0000
44	Y	H	-0.3447
45	R	H	0.0000
46	Q	H	-1.6842
47	A	H	-1.6943
48	P	H	-1.1699
49	G	H	-1.6934
50	K	H	-2.9844
51	Q	H	-2.8153
52	R	H	-2.1062
53	E	H	-1.7734
54	F	H	-0.6096
55	V	H	0.0000
56	A	H	0.0000
57	G	H	0.0000
58	F	H	-0.5538
59	T	H	-0.6363
60	A	H	-0.4888
65	T	H	-0.5505
66	G	H	-1.1613
67	N	H	-1.5763
68	T	H	-1.2047
69	N	H	-1.8076
70	Y	H	-1.2919
71	A	H	-1.4982
72	D	H	-2.4977
73	S	H	-1.5903
74	M	H	0.0000
75	K	H	-2.7333
76	G	H	-1.7820
77	R	H	-1.4422
78	F	H	0.0000
79	T	H	-0.8994
80	I	H	0.0000
81	S	H	-0.4902
82	R	H	-1.0225
83	D	H	-1.5617
84	N	H	-2.2975
85	T	H	-1.7435
86	K	H	-2.3244
87	N	H	-1.7742
88	A	H	0.0000
89	V	H	0.0000
90	Y	H	-0.1320
91	L	H	0.0000
92	Q	H	-1.0513
93	I	H	0.0000
94	D	H	-1.5883
95	S	H	-1.3488
96	L	H	0.0000
97	K	H	-2.5121
98	P	H	-2.0442
99	E	H	-2.3865
100	D	H	0.0000
101	T	H	-0.8407
102	A	H	0.0000
103	V	H	-0.2786
104	Y	H	0.0000
105	Y	H	-0.0558
106	C	H	0.0000
107	Y	H	-0.1053
108	M	H	0.0000
109	L	H	-0.3659
137	D	H	-1.8372
138	K	H	-1.5857
139	W	H	-0.3922
140	G	H	-0.1828
141	Q	H	-0.7188
142	G	H	-0.4504
143	T	H	-0.6504
144	Q	H	-0.7186
145	V	H	0.0000
146	T	H	-0.1820
147	V	H	0.0000
148	S	H	-0.7921
149	S	H	-0.5072

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	-0.5663	1.7867
4.5	-0.6127	1.7867
5.0	-0.6663	1.7867
5.5	-0.7177	1.7867
6.0	-0.7552	1.7867
6.5	-0.7696	1.7867
7.0	-0.7615	1.7867
7.5	-0.738	1.7867
8.0	-0.7047	1.7867
8.5	-0.6631	1.7867
9.0	-0.6126	1.7867