Project name: 66509278c9dc3f9

Chain sequence(s)	A: QVQLVESGGSLRLSCAASGRTFSNYGIGWFRQAPGKEREFVARVAWSTAITKYADAVKGRFTISRDNAKNMVYLQMNSLKPEDTAVYYCAAGKYGTAWITISGYDFWGQGTQVTVSS
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                                          (00:01:22)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/66509278c9dc3f9/tmp/folded.pdb                (00:01:22)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:55)

• Minimal score value: -3.5723
• Maximal score value: 1.7757
• Average score: -0.6622
• Total score value: -77.4798

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	-0.7034
2	V	A	1.1984
3	Q	A	0.7559
4	L	A	1.3808
5	V	A	-0.3454
6	E	A	-1.9177
7	S	A	-1.8453
8	G	A	-1.5304
9	G	A	-1.1370
10	S	A	-1.3888
11	L	A	-1.0742
12	R	A	-2.0988
13	L	A	0.0000
14	S	A	-0.5635
15	C	A	-0.0347
16	A	A	-0.4321
17	A	A	-0.9353
18	S	A	-1.0730
19	G	A	-1.4604
20	R	A	-2.3247
21	T	A	-1.3707
22	F	A	0.0000
23	S	A	-1.0006
24	N	A	-0.8655
25	Y	A	0.0000
26	G	A	0.0000
27	I	A	0.0000
28	G	A	0.0000
29	W	A	0.0000
30	F	A	0.0000
31	R	A	0.0000
32	Q	A	-2.0238
33	A	A	-1.9310
34	P	A	-1.3809
35	G	A	-1.9307
36	K	A	-3.3508
37	E	A	-3.5723
38	R	A	-2.5598
39	E	A	-1.9553
40	F	A	-0.3661
41	V	A	0.0000
42	A	A	0.0000
43	R	A	0.0565
44	V	A	0.0000
45	A	A	0.5332
46	W	A	0.2340
47	S	A	0.1484
48	T	A	0.6382
49	A	A	0.9637
50	I	A	1.7757
51	T	A	0.4025
52	K	A	-0.8660
53	Y	A	-1.2828
54	A	A	-1.4729
55	D	A	-2.4948
56	A	A	-1.5071
57	V	A	0.0000
58	K	A	-2.7224
59	G	A	-1.7485
60	R	A	-1.5466
61	F	A	0.0000
62	T	A	-1.0408
63	I	A	0.0000
64	S	A	-0.3217
65	R	A	-1.1389
66	D	A	-1.8963
67	N	A	-2.2858
68	A	A	-1.7277
69	K	A	-2.5066
70	N	A	-2.2332
71	M	A	-1.2730
72	V	A	0.0000
73	Y	A	-0.5855
74	L	A	0.0000
75	Q	A	-1.3973
76	M	A	0.0000
77	N	A	-1.4335
78	S	A	-1.2777
79	L	A	0.0000
80	K	A	-2.2303
81	P	A	-1.9174
82	E	A	-2.2316
83	D	A	0.0000
84	T	A	-0.8093
85	A	A	0.0000
86	V	A	-0.1988
87	Y	A	0.0000
88	Y	A	-0.3229
89	C	A	0.0970
90	A	A	0.0000
91	A	A	-0.3133
92	G	A	0.0000
93	K	A	-1.2762
94	Y	A	0.3110
95	G	A	-0.1877
96	T	A	-0.2969
97	A	A	0.4239
98	W	A	0.5809
99	I	A	1.0052
100	T	A	0.7825
101	I	A	0.7985
102	S	A	0.1891
103	G	A	0.0000
104	Y	A	0.0000
105	D	A	-1.4863
106	F	A	-0.1338
107	W	A	0.0223
108	G	A	-0.3315
109	Q	A	-1.3459
110	G	A	-0.6565
111	T	A	0.0000
112	Q	A	-0.0794
113	V	A	0.0000
114	T	A	0.0356
115	V	A	0.0000
116	S	A	-1.0505
117	S	A	-1.0135

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	-0.5652	2.7188
4.5	-0.6182	2.7204
5.0	-0.6789	2.7252
5.5	-0.7344	2.7383
6.0	-0.7702	2.7673
6.5	-0.7761	2.8147
7.0	-0.7557	2.8745
7.5	-0.72	2.94
8.0	-0.6767	3.0074
8.5	-0.6284	3.0752
9.0	-0.5756	3.1424