Project name: 59460d2c126cc74

Chain sequence(s)	A: QSVLTQPPSASGTPGQRVSISCSGGSSNIGGHPVNWYQHLPGTAPKLLIYINDQRPSGVPDRFSGSKSGTSASLAISGLQSEDEAHYYCAAWDDYLNGWVFGGGTKLTVL
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                                          (00:01:04)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/59460d2c126cc74/tmp/folded.pdb                (00:01:04)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:44)

• Minimal score value: -2.6561
• Maximal score value: 2.0715
• Average score: -0.4731
• Total score value: -52.0415

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	-0.5552
2	S	A	0.6739
3	V	A	1.5133
4	L	A	0.0000
5	T	A	0.3058
6	Q	A	0.0000
7	P	A	-0.6156
8	P	A	-0.8673
9	S	A	-0.9398
10	A	A	-0.7427
11	S	A	-0.4649
12	G	A	0.0000
13	T	A	-0.3701
14	P	A	-0.9654
15	G	A	-1.6728
16	Q	A	-2.3355
17	R	A	-2.6561
18	V	A	0.0000
19	S	A	-0.8390
20	I	A	0.0000
21	S	A	-0.4137
22	C	A	0.0000
23	S	A	-0.2668
24	G	A	-0.2781
25	G	A	-0.5689
26	S	A	-0.9263
27	S	A	-0.7483
28	N	A	0.0000
29	I	A	0.0000
30	G	A	-1.0371
31	G	A	-1.0634
32	H	A	-0.5920
33	P	A	-0.0391
34	V	A	0.0000
35	N	A	0.0000
36	W	A	0.0000
37	Y	A	0.0841
38	Q	A	-0.7004
39	H	A	-0.6167
40	L	A	-0.0386
41	P	A	-0.1350
42	G	A	-0.3934
43	T	A	-0.3423
44	A	A	-0.3969
45	P	A	-0.7845
46	K	A	-1.1921
47	L	A	-0.2887
48	L	A	0.0000
49	I	A	0.0000
50	Y	A	0.1031
51	I	A	0.5470
52	N	A	-0.9609
53	D	A	-2.1883
54	Q	A	-1.6861
55	R	A	-1.7566
56	P	A	-0.6957
57	S	A	-0.7212
58	G	A	-0.8781
59	V	A	-0.9805
60	P	A	-1.3359
61	D	A	-2.2324
62	R	A	-1.6420
63	F	A	0.0000
64	S	A	-1.4544
65	G	A	-1.1719
66	S	A	-1.1029
67	K	A	-1.1592
68	S	A	-0.8678
69	G	A	-0.9962
70	T	A	-0.8633
71	S	A	-0.7429
72	A	A	0.0000
73	S	A	-0.7106
74	L	A	0.0000
75	A	A	-0.6912
76	I	A	0.0000
77	S	A	-1.8464
78	G	A	-1.7187
79	L	A	0.0000
80	Q	A	-1.6292
81	S	A	-1.4862
82	E	A	-2.3038
83	D	A	0.0000
84	E	A	-1.7581
85	A	A	0.0000
86	H	A	-0.9924
87	Y	A	0.0000
88	Y	A	0.0893
89	C	A	0.0000
90	A	A	0.0000
91	A	A	0.0000
92	W	A	0.5968
93	D	A	0.0000
94	D	A	-0.8282
95	Y	A	0.6965
96	L	A	1.0780
97	N	A	-0.4891
98	G	A	0.4824
99	W	A	1.4156
100	V	A	1.8576
101	F	A	2.0715
102	G	A	0.0000
103	G	A	-0.0635
104	G	A	-0.4594
105	T	A	0.0000
106	K	A	-1.8301
107	L	A	0.0000
108	T	A	-0.5900
109	V	A	-0.2073
110	L	A	1.3308

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	-0.1351	4.551
4.5	-0.1784	4.513
5.0	-0.2271	4.4701
5.5	-0.2729	4.4254
6.0	-0.308	4.3801
6.5	-0.3285	4.3688
7.0	-0.3384	4.3688
7.5	-0.3433	4.3688
8.0	-0.3452	4.3688
8.5	-0.3423	4.3688
9.0	-0.3321	4.3687