Project name: 4ea61b1520110a7

Chain sequence(s)	A: DIVMTQSPLSLPVTPGEPASISCRSSQNLLESDGNYLDWYLQKPGQSPQLLIYLGSNRASGVPNRFSGSGSGTDFTLKISRVEAEDVGVYYCMQALQTPLTFGGGTNVEIK
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                                          (00:01:21)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/4ea61b1520110a7/tmp/folded.pdb                (00:01:21)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:04)

• Minimal score value: -3.1166
• Maximal score value: 1.9585
• Average score: -0.7103
• Total score value: -78.8404

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	D	A	-1.4889
2	I	A	0.0000
3	V	A	1.1138
4	M	A	0.0000
5	T	A	-0.3905
6	Q	A	0.0000
7	S	A	-0.1751
8	P	A	0.3259
9	L	A	1.1722
10	S	A	0.0401
11	L	A	-0.3026
12	P	A	-1.1110
13	V	A	0.0000
14	T	A	-1.5073
15	P	A	-1.8815
16	G	A	-1.8186
17	E	A	-2.1935
18	P	A	-2.0181
19	A	A	0.0000
20	S	A	-0.7234
21	I	A	0.0000
22	S	A	-1.1200
23	C	A	0.0000
24	R	A	-2.5632
25	S	A	0.0000
26	S	A	-1.2174
27	Q	A	-2.1126
28	N	A	-2.3784
29	L	A	0.0000
30	L	A	-1.0460
31	E	A	-2.3502
32	S	A	-1.8729
33	D	A	-2.3143
34	G	A	-1.3008
35	N	A	-0.6082
36	Y	A	-0.0762
37	L	A	0.0000
38	D	A	0.4200
39	W	A	0.0000
40	Y	A	0.1954
41	L	A	-0.3998
42	Q	A	-1.1189
43	K	A	-1.5696
44	P	A	-1.0894
45	G	A	-1.4322
46	Q	A	-2.0443
47	S	A	-1.4148
48	P	A	-1.1533
49	Q	A	-1.1507
50	L	A	-0.1054
51	L	A	0.0000
52	I	A	0.0000
53	Y	A	0.4532
54	L	A	0.3629
55	G	A	0.0000
56	S	A	-0.5656
57	N	A	-0.9612
58	R	A	-1.2230
59	A	A	-0.7825
60	S	A	-0.5989
61	G	A	-0.7318
62	V	A	-0.7700
63	P	A	-1.0332
64	N	A	-1.8845
65	R	A	-1.8926
66	F	A	0.0000
67	S	A	-1.2092
68	G	A	-0.7108
69	S	A	-0.8109
70	G	A	-1.1380
71	S	A	-1.0332
72	G	A	-1.6564
73	T	A	-2.2520
74	D	A	-2.9444
75	F	A	0.0000
76	T	A	-1.1523
77	L	A	0.0000
78	K	A	-1.5209
79	I	A	0.0000
80	S	A	-2.1976
81	R	A	-3.1166
82	V	A	0.0000
83	E	A	-2.4283
84	A	A	-1.3956
85	E	A	-2.1761
86	D	A	0.0000
87	V	A	-0.9103
88	G	A	0.0000
89	V	A	-0.0892
90	Y	A	0.0000
91	Y	A	0.4244
92	C	A	0.0000
93	M	A	0.0000
94	Q	A	0.0000
95	A	A	0.6065
96	L	A	-0.3516
97	Q	A	-1.0086
98	T	A	-0.4864
99	P	A	-0.0058
100	L	A	1.4003
101	T	A	1.2586
102	F	A	1.9585
103	G	A	0.0000
104	G	A	0.3375
105	G	A	0.0000
106	T	A	0.0000
107	N	A	-0.6048
108	V	A	0.0000
109	E	A	-2.0773
110	I	A	-1.2974
111	K	A	-1.8436

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	-0.312	3.9365
4.5	-0.3713	3.9357
5.0	-0.4462	3.9337
5.5	-0.5252	3.9303
6.0	-0.5965	3.9257
6.5	-0.6507	3.9204
7.0	-0.6849	3.915
7.5	-0.7041	3.9094
8.0	-0.7147	3.9039
8.5	-0.719	3.8983
9.0	-0.7157	3.8928