Project name: 1fa41d492a76781

Chain sequence(s)	A: VLTQPRSLSESPGKTVTISCSHTSGSIAGTHVQWFQQRPGRPPTTVIYENIQLPSGVPDRFSGSVDSSSNSASLTITGLKTEDEADYYCQSYDNNNRVVFGGGTKLTVL
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                                          (00:01:25)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/1fa41d492a76781/tmp/folded.pdb                (00:01:25)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:07)

• Minimal score value: -2.8899
• Maximal score value: 1.8638
• Average score: -0.6224
• Total score value: -67.8421

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	V	A	1.8452
2	L	A	0.0000
3	T	A	0.1095
4	Q	A	-0.7163
5	P	A	-1.4020
6	R	A	-2.4936
7	S	A	-1.6887
8	L	A	-0.7662
9	S	A	-0.2815
10	E	A	-0.5729
11	S	A	-0.5008
12	P	A	-1.1926
13	G	A	-1.5898
14	K	A	-1.9488
15	T	A	-1.1188
16	V	A	0.0000
17	T	A	-0.1054
18	I	A	0.0000
19	S	A	-0.2144
20	C	A	0.0000
21	S	A	-0.1465
22	H	A	0.0000
23	T	A	0.1663
24	S	A	-0.3533
25	G	A	-0.8606
26	S	A	-1.0361
27	I	A	0.0000
28	A	A	-1.0416
29	G	A	-0.8241
30	T	A	-1.1253
31	H	A	-1.1481
32	V	A	0.0000
33	Q	A	-0.1960
34	W	A	0.0000
35	F	A	0.0738
36	Q	A	0.0000
37	Q	A	-1.7688
38	R	A	-2.3108
39	P	A	-1.6002
40	G	A	-1.6146
41	R	A	-2.2932
42	P	A	-1.4774
43	P	A	-1.0832
44	T	A	-0.4790
45	T	A	0.1055
46	V	A	0.0000
47	I	A	0.0000
48	Y	A	-0.1397
49	E	A	-1.1597
50	N	A	-0.1781
51	I	A	1.2910
52	Q	A	0.2410
53	L	A	0.1447
54	P	A	0.2004
55	S	A	-0.3229
56	G	A	-0.6128
57	V	A	-0.4142
58	P	A	-1.0247
59	D	A	-1.8940
60	R	A	-1.1826
61	F	A	0.0000
62	S	A	-0.1577
63	G	A	0.4403
64	S	A	-0.0305
65	V	A	-0.3290
66	D	A	-1.3822
67	S	A	-1.0766
68	S	A	-0.8366
69	S	A	-0.8380
70	N	A	-0.9938
71	S	A	-0.7327
72	A	A	0.0000
73	S	A	-0.1598
74	L	A	0.0000
75	T	A	-0.2400
76	I	A	0.0000
77	T	A	-1.1098
78	G	A	-1.1720
79	L	A	0.0000
80	K	A	-2.1748
81	T	A	-1.6454
82	E	A	-2.6420
83	D	A	0.0000
84	E	A	-2.3136
85	A	A	0.0000
86	D	A	-1.9074
87	Y	A	0.0000
88	Y	A	-0.0135
89	C	A	0.0000
90	Q	A	0.7673
91	S	A	0.0000
92	Y	A	-0.5795
93	D	A	-1.4263
94	N	A	-2.6808
95	N	A	-2.8899
96	N	A	-2.7199
97	R	A	-2.0915
98	V	A	0.5214
99	V	A	1.3873
100	F	A	1.8638
101	G	A	0.0000
102	G	A	-0.5211
103	G	A	-1.0390
104	T	A	0.0000
105	K	A	-2.6499
106	L	A	0.0000
107	T	A	-0.8509
108	V	A	0.0000
109	L	A	1.0839

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	-0.5474	3.3593
4.5	-0.5938	3.3532
5.0	-0.6459	3.347
5.5	-0.6951	3.3408
6.0	-0.7333	3.3347
6.5	-0.7558	3.3286
7.0	-0.7631	3.3228
7.5	-0.7597	3.3177
8.0	-0.7485	3.3141
8.5	-0.7299	3.3121
9.0	-0.7051	3.3111