Project name: 7e3f8fdf103778d

Chain sequence(s)	H: QVHLVESGGGLVQPGGFLRLSCTVSGSSFSRYVMGWARQAPGKQRELLATITTGLSINYAHSVKDRFTISRDNAKNTVYLQMNSLKPEDTAVYYCSARNIDINSQYWGQGTQVTVSS
Selected Chain(s)	H
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]                                                (00:00:00)
[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 H 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                                          (00:00:35)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/7e3f8fdf103778d/tmp/folded.pdb                (00:00:35)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:09)

• Minimal score value: -2.6502
• Maximal score value: 1.2722
• Average score: -0.5132
• Total score value: -60.0447

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	H	-1.7262
2	V	H	0.0000
3	H	H	-0.9859
4	L	H	0.0000
5	V	H	1.0174
6	E	H	0.0000
7	S	H	-0.4055
8	G	H	-0.6711
9	G	H	-0.4176
11	G	H	0.3149
12	L	H	1.1118
13	V	H	0.4447
14	Q	H	-0.9885
15	P	H	-1.0723
16	G	H	-0.8567
17	G	H	0.1054
18	F	H	1.2722
19	L	H	0.4542
20	R	H	-0.6679
21	L	H	0.0000
22	S	H	-0.1696
23	C	H	0.0000
24	T	H	-0.2571
25	V	H	0.0000
26	S	H	-0.9993
27	G	H	-1.2658
28	S	H	-1.0267
29	S	H	-1.1116
30	F	H	0.0000
35	S	H	-1.4459
36	R	H	-2.0110
37	Y	H	0.0000
38	V	H	-0.0101
39	M	H	0.0000
40	G	H	0.0000
41	W	H	0.0000
42	A	H	0.0000
43	R	H	0.0000
44	Q	H	-1.2377
45	A	H	0.0000
46	P	H	-1.0502
47	G	H	-1.4570
48	K	H	-2.1726
49	Q	H	-2.2527
50	R	H	-1.6913
51	E	H	-0.6071
52	L	H	0.8029
53	L	H	0.0000
54	A	H	0.0000
55	T	H	0.4043
56	I	H	0.0000
57	T	H	-0.0582
58	T	H	-0.5926
59	G	H	-0.3368
63	L	H	0.6326
64	S	H	0.4073
65	I	H	0.7525
66	N	H	-0.7061
67	Y	H	-0.7334
68	A	H	-0.8043
69	H	H	-1.6162
70	S	H	-1.3431
71	V	H	0.0000
72	K	H	-2.5101
74	D	H	-2.6502
75	R	H	-1.5631
76	F	H	0.0000
77	T	H	-0.8267
78	I	H	0.0000
79	S	H	0.0217
80	R	H	0.0000
81	D	H	-1.6865
82	N	H	-1.8460
83	A	H	-1.5506
84	K	H	-2.4422
85	N	H	-2.0263
86	T	H	0.0000
87	V	H	0.0000
88	Y	H	-0.3075
89	L	H	0.0000
90	Q	H	-0.2121
91	M	H	0.0000
92	N	H	-0.3940
93	S	H	-0.7185
94	L	H	0.0000
95	K	H	-2.1414
96	P	H	-1.8756
97	E	H	-2.2744
98	D	H	0.0000
99	T	H	-0.7761
100	A	H	0.0000
101	V	H	-0.2914
102	Y	H	0.0000
103	Y	H	0.1540
104	C	H	0.0000
105	S	H	0.0680
106	A	H	0.0000
107	R	H	-1.2836
108	N	H	-1.3177
109	I	H	0.2880
110	D	H	-0.5689
113	I	H	0.6849
114	N	H	-0.8416
115	S	H	-0.9521
116	Q	H	-0.9565
117	Y	H	-0.7507
118	W	H	0.1174
119	G	H	-0.0421
120	Q	H	-0.8146
121	G	H	-0.3434
122	T	H	-0.4472
123	Q	H	-0.4749
124	V	H	0.0000
125	T	H	-0.1987
126	V	H	0.0000
127	S	H	-0.5790
128	S	H	-0.6871

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	-0.4523	3.4863
4.5	-0.4794	3.4863
5.0	-0.5076	3.4863
5.5	-0.5287	3.4863
6.0	-0.537	3.4863
6.5	-0.5337	3.4863
7.0	-0.5251	3.4863
7.5	-0.5152	3.4863
8.0	-0.5045	3.4863
8.5	-0.4912	3.4863
9.0	-0.4731	3.4863