Project name: 301a87c2d2fc0c6

Chain sequence(s)	H: EVQLVESGGGLVKPGGSLLISCAASGFTFSKYVLSWVRQTPEKRLEWVATISTGGGHTYYPDSVKGRFTISRDNAKNTLYLQMSSLRSEDTAMYYCARQHYYGSNYYWYFDVWGAGTTVTVSS; L: DIVMTQSHKFMSTSVGDRVSITCKASQDVGTAVAWYQEKPGQCPKLLIYWASTRHTGVPDRLTGSGSGTDFTLTISNVESEDLADYFCQQYSRYPYTFGGGTKLEIK
Selected Chain(s)	L,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]                                                (00:00:01)
[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 all 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.  (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:41)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/301a87c2d2fc0c6/tmp/folded.pdb                (00:01:41)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:25)

• Minimal score value: -3.0042
• Maximal score value: 1.5877
• Average score: -0.5536
• Total score value: -127.3227

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	-2.1186
2	V	H	-1.3133
3	Q	H	-1.1742
4	L	H	0.0000
5	V	H	1.4137
6	E	H	0.0000
7	S	H	0.1549
8	G	H	-0.0764
9	G	H	0.0925
11	G	H	0.4914
12	L	H	0.9698
13	V	H	0.0000
14	K	H	-1.9997
15	P	H	-1.9879
16	G	H	-1.6631
17	G	H	-1.1282
18	S	H	-0.4693
19	L	H	0.4636
20	L	H	0.9730
21	I	H	0.0000
22	S	H	0.3910
23	C	H	0.0000
24	A	H	-0.0618
25	A	H	-0.4113
26	S	H	-0.8444
27	G	H	-1.2070
28	F	H	-0.6504
29	T	H	-0.5831
30	F	H	0.0000
35	S	H	-1.3575
36	K	H	-1.3152
37	Y	H	-0.1305
38	V	H	0.0000
39	L	H	0.0000
40	S	H	0.0000
41	W	H	0.0000
42	V	H	0.0000
43	R	H	0.0000
44	Q	H	0.0000
45	T	H	0.0000
46	P	H	-1.7054
47	E	H	-2.6957
48	K	H	-2.3609
49	R	H	-2.4037
50	L	H	0.0000
51	E	H	-0.8840
52	W	H	0.0000
53	V	H	0.0000
54	A	H	0.0000
55	T	H	0.0000
56	I	H	0.0000
57	S	H	0.0000
58	T	H	-1.0419
59	G	H	-1.2597
62	G	H	-1.0760
63	G	H	-1.1825
64	H	H	-1.2670
65	T	H	-0.3978
66	Y	H	-0.0645
67	Y	H	-0.6005
68	P	H	-1.4653
69	D	H	-2.5530
70	S	H	-1.7872
71	V	H	0.0000
72	K	H	-2.6352
74	G	H	-1.7559
75	R	H	-1.7373
76	F	H	0.0000
77	T	H	-0.4892
78	I	H	0.0000
79	S	H	-0.5155
80	R	H	-0.9633
81	D	H	-1.4433
82	N	H	-1.7403
83	A	H	-1.3276
84	K	H	-2.2571
85	N	H	-1.7410
86	T	H	-0.9210
87	L	H	0.0000
88	Y	H	0.1639
89	L	H	0.0000
90	Q	H	-0.1902
91	M	H	0.0000
92	S	H	-0.7318
93	S	H	-1.2475
94	L	H	0.0000
95	R	H	-3.0042
96	S	H	-2.2403
97	E	H	-2.3740
98	D	H	0.0000
99	T	H	-0.7792
100	A	H	0.0000
101	M	H	0.0584
102	Y	H	0.0000
103	Y	H	0.0000
104	C	H	0.0000
105	A	H	0.0000
106	R	H	0.0000
107	Q	H	0.0000
108	H	H	0.0000
109	Y	H	1.4975
110	Y	H	1.5877
111	G	H	0.1800
111A	S	H	-0.2772
112B	N	H	-0.3986
112A	Y	H	1.0804
112	Y	H	0.8317
113	W	H	0.8324
114	Y	H	0.0000
115	F	H	0.0000
116	D	H	0.0000
117	V	H	-0.0722
118	W	H	0.0000
119	G	H	0.0000
120	A	H	0.1058
121	G	H	0.1670
122	T	H	0.0000
123	T	H	0.0579
124	V	H	0.0000
125	T	H	-0.2785
126	V	H	0.0000
127	S	H	-0.9335
128	S	H	-0.7877
1	D	L	-1.5170
2	I	L	0.0000
3	V	L	0.8116
4	M	L	0.0000
5	T	L	-0.6248
6	Q	L	-0.8516
7	S	L	-0.9691
8	H	L	-0.8556
9	K	L	-1.0401
10	F	L	0.6889
11	M	L	0.1122
12	S	L	-0.3091
13	T	L	0.0000
14	S	L	-0.9465
15	V	L	-0.3662
16	G	L	-1.5560
17	D	L	-2.3739
18	R	L	-2.7182
19	V	L	0.0000
20	S	L	-0.6620
21	I	L	0.0000
22	T	L	-0.8830
23	C	L	0.0000
24	K	L	-2.2523
25	A	L	0.0000
26	S	L	-1.0811
27	Q	L	-2.0092
28	D	L	-2.7246
29	V	L	0.0000
36	G	L	-1.2349
37	T	L	-0.6705
38	A	L	0.0000
39	V	L	0.0000
40	A	L	0.0000
41	W	L	0.0000
42	Y	L	0.0000
43	Q	L	0.0000
44	E	L	0.0000
45	K	L	-0.9924
46	P	L	-0.7986
47	G	L	-1.0851
48	Q	L	-1.4133
49	C	L	-0.6110
50	P	L	0.0000
51	K	L	-0.8895
52	L	L	0.0000
53	L	L	0.0000
54	I	L	0.0000
55	Y	L	0.0257
56	W	L	0.1010
57	A	L	0.0000
65	S	L	-0.4398
66	T	L	-0.4165
67	R	L	-1.1928
68	H	L	-0.7079
69	T	L	-0.5065
70	G	L	-0.8197
71	V	L	-0.9475
72	P	L	-1.2672
74	D	L	-2.2588
75	R	L	-1.8266
76	L	L	0.0000
77	T	L	-0.7684
78	G	L	-0.3927
79	S	L	-0.6286
80	G	L	-1.0991
83	S	L	-1.3877
84	G	L	-1.8820
85	T	L	-2.2512
86	D	L	-2.5268
87	F	L	0.0000
88	T	L	-0.7606
89	L	L	0.0000
90	T	L	0.0000
91	I	L	0.0000
92	S	L	-2.2465
93	N	L	-2.5919
94	V	L	0.0000
95	E	L	-1.5124
96	S	L	-1.0783
97	E	L	-1.4389
98	D	L	0.0000
99	L	L	-0.0200
100	A	L	0.0000
101	D	L	-0.5288
102	Y	L	0.0000
103	F	L	0.0000
104	C	L	0.0000
105	Q	L	0.0000
106	Q	L	0.0000
107	Y	L	0.0000
108	S	L	0.0000
109	R	L	-0.9641
114	Y	L	-0.2593
115	P	L	-0.5059
116	Y	L	0.0000
117	T	L	-0.1217
118	F	L	0.0000
119	G	L	0.0000
120	G	L	-1.4901
121	G	L	0.0000
122	T	L	0.0000
123	K	L	-0.3555
124	L	L	0.0000
125	E	L	-0.1482
126	I	L	-0.3642
127	K	L	-1.3543

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	-0.5747	1.8599
4.5	-0.6174	1.8599
5.0	-0.6638	1.8599
5.5	-0.705	1.8599
6.0	-0.7322	1.8599
6.5	-0.741	1.8599
7.0	-0.7338	1.8598
7.5	-0.7167	2.0653
8.0	-0.6933	2.3044
8.5	-0.6633	2.5496
9.0	-0.6258	2.7971