Project name: f60c177836abfee

Chain sequence(s)	A: QSVLTQPPSASGTPGQRVTISCSGSSSNIGSNTVNWYQQLPGTAPKLLIYSNNQRPSGVPDRFSGSKSGTSASLAISGLQSEDEADYYCAAWDDSLNKVLGGGTKLTVL
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                                          (00:00:56)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/f60c177836abfee/tmp/folded.pdb                (00:00:56)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:37)

• Minimal score value: -2.7498
• Maximal score value: 1.4136
• Average score: -0.6791
• Total score value: -74.0254

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	-0.8118
2	S	A	-0.3258
3	V	A	1.1961
4	L	A	0.0000
5	T	A	0.1614
6	Q	A	-0.3659
7	P	A	-0.7382
8	P	A	-1.0426
9	S	A	-1.1677
10	A	A	-0.8602
11	S	A	-0.4907
12	G	A	0.0000
13	T	A	-0.4449
14	P	A	-1.3110
15	G	A	-1.8205
16	Q	A	-2.4284
17	R	A	-2.7498
18	V	A	0.0000
19	T	A	-0.6665
20	I	A	0.0000
21	S	A	-0.3845
22	C	A	0.0000
23	S	A	-0.3302
24	G	A	-0.2795
25	S	A	-0.5248
26	S	A	-0.9108
27	S	A	-1.1336
28	N	A	0.0000
29	I	A	0.0000
30	G	A	-0.8796
31	S	A	-0.8850
32	N	A	-0.7762
33	T	A	-0.4861
34	V	A	0.0000
35	N	A	-0.1332
36	W	A	0.0000
37	Y	A	0.0560
38	Q	A	0.0000
39	Q	A	-1.0746
40	L	A	-0.7972
41	P	A	-0.6384
42	G	A	-0.5791
43	T	A	-0.5086
44	A	A	-0.4393
45	P	A	-0.8056
46	K	A	-0.9132
47	L	A	-0.0137
48	L	A	0.0000
49	I	A	0.0000
50	Y	A	-0.5110
51	S	A	-0.9283
52	N	A	-1.4590
53	N	A	-2.1247
54	Q	A	-1.8873
55	R	A	-1.7463
56	P	A	-0.6045
57	S	A	-0.8620
58	G	A	-0.8310
59	V	A	-0.8147
60	P	A	-1.2476
61	D	A	-2.1853
62	R	A	-1.6015
63	F	A	0.0000
64	S	A	-1.2339
65	G	A	-1.1705
66	S	A	-1.1667
67	K	A	-1.2707
68	S	A	-0.8668
69	G	A	-0.9353
70	T	A	-0.8277
71	S	A	-0.7524
72	A	A	0.0000
73	S	A	-0.6219
74	L	A	0.0000
75	A	A	-0.6224
76	I	A	0.0000
77	S	A	-1.9151
78	G	A	-1.9122
79	L	A	0.0000
80	Q	A	-2.2206
81	S	A	-1.6619
82	E	A	-2.4990
83	D	A	0.0000
84	E	A	-2.0255
85	A	A	0.0000
86	D	A	-1.7058
87	Y	A	0.0000
88	Y	A	-0.1257
89	C	A	0.0000
90	A	A	0.0000
91	A	A	0.0000
92	W	A	-0.2663
93	D	A	-1.1209
94	D	A	-1.8161
95	S	A	-0.8091
96	L	A	0.1777
97	N	A	-0.9569
98	K	A	-0.9363
99	V	A	0.0000
100	L	A	1.4136
101	G	A	0.0000
102	G	A	-0.2285
103	G	A	-0.7127
104	T	A	0.0000
105	K	A	-2.3863
106	L	A	0.0000
107	T	A	-0.7464
108	V	A	-0.2973
109	L	A	1.3011

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	-0.5151	2.2413
4.5	-0.5557	2.2067
5.0	-0.6026	2.1584
5.5	-0.6491	2.1039
6.0	-0.6873	2.0503
6.5	-0.7102	2.0031
7.0	-0.7172	1.9643
7.5	-0.7138	1.9313
8.0	-0.7041	2.0006
8.5	-0.6881	2.0815
9.0	-0.6645	2.1621