Project name: 8562b54c6f0a8a3

Chain sequence(s)	A: EIVLTQSPGTLSLSPGERATLSCRASQSISTYLAWYQQKPGQPPRLLIYDTSYRAAGIPSRFSGSGSGTDFTLTISRLEPEDFAVYYCHQYGSSENTFGQGTKLEIR
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                                          (00:01:23)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/8562b54c6f0a8a3/tmp/folded.pdb                (00:01:23)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:05)

• Minimal score value: -2.8722
• Maximal score value: 1.2114
• Average score: -0.6279
• Total score value: -67.1814

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	A	-2.0356
2	I	A	0.0000
3	V	A	0.4016
4	L	A	0.0000
5	T	A	-0.6599
6	Q	A	0.0000
7	S	A	-0.9603
8	P	A	-0.6058
9	G	A	-1.0401
10	T	A	-0.7628
11	L	A	-0.3093
12	S	A	-0.3265
13	L	A	-0.5026
14	S	A	-0.9106
15	P	A	-1.4662
16	G	A	-1.8343
17	E	A	-2.3037
18	R	A	-2.8722
19	A	A	0.0000
20	T	A	-0.5352
21	L	A	0.0000
22	S	A	-0.8940
23	C	A	0.0000
24	R	A	-2.3746
25	A	A	0.0000
26	S	A	-1.1744
27	Q	A	-1.7813
28	S	A	-1.2912
29	I	A	0.0000
30	S	A	-0.4612
31	T	A	-0.1202
32	Y	A	0.6262
33	L	A	0.0000
34	A	A	0.0000
35	W	A	0.0000
36	Y	A	0.0425
37	Q	A	0.0000
38	Q	A	-1.3521
39	K	A	-1.5783
40	P	A	-1.0993
41	G	A	-1.3981
42	Q	A	-2.1205
43	P	A	-1.5977
44	P	A	-1.4650
45	R	A	-1.7736
46	L	A	-0.3771
47	L	A	0.0000
48	I	A	0.0000
49	Y	A	0.8377
50	D	A	0.1757
51	T	A	0.0000
52	S	A	0.0500
53	Y	A	0.6637
54	R	A	-0.6000
55	A	A	-0.2998
56	A	A	-0.2534
57	G	A	-0.6259
58	I	A	0.0000
59	P	A	-0.6270
60	S	A	-0.8540
61	R	A	-1.1615
62	F	A	0.0000
63	S	A	-0.3607
64	G	A	0.0000
65	S	A	-0.5546
66	G	A	-1.1326
67	S	A	-0.9820
68	G	A	-1.0872
69	T	A	-1.7721
70	D	A	-2.1842
71	F	A	0.0000
72	T	A	-0.7791
73	L	A	0.0000
74	T	A	-0.7436
75	I	A	0.0000
76	S	A	-1.9061
77	R	A	-2.6896
78	L	A	0.0000
79	E	A	-2.3188
80	P	A	-1.3770
81	E	A	-2.2719
82	D	A	0.0000
83	F	A	0.0000
84	A	A	0.0000
85	V	A	-0.5527
86	Y	A	0.0000
87	Y	A	0.1388
88	C	A	0.0000
89	H	A	0.6704
90	Q	A	0.0000
91	Y	A	0.0027
92	G	A	-0.4136
93	S	A	-0.9519
94	S	A	-1.2701
95	E	A	-2.0054
96	N	A	-1.5261
97	T	A	-0.2416
98	F	A	1.2114
99	G	A	0.0000
100	Q	A	-0.8193
101	G	A	0.0000
102	T	A	0.0000
103	K	A	-1.2662
104	L	A	0.0000
105	E	A	-0.1743
106	I	A	0.7476
107	R	A	-0.9637

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	-0.6185	3.1102
4.5	-0.6577	3.0913
5.0	-0.7053	3.0714
5.5	-0.7536	3.0559
6.0	-0.795	3.0461
6.5	-0.8233	3.0406
7.0	-0.8375	3.0381
7.5	-0.8417	3.0371
8.0	-0.8406	3.0368
8.5	-0.8357	3.0366
9.0	-0.8276	3.0362