Project name: c6ef2f9d929fcec

Chain sequence(s)	H: QVQLQESGGGLVQAGGSLRLSCAASGYISKYRFMGWYRQAPGKEREFVAGISRGSITYYADSVKGRFTISRDNAKNTVYLQMNSLKPEDTAVYYCAALLIGAGDSDDLLYYWGQGTQVTVSS
Selected Chain(s)	H
Distance of aggregation	5 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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with H chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:17)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/c6ef2f9d929fcec/tmp/folded.pdb                (00:01:17)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:33)

• Minimal score value: -2.1224
• Maximal score value: 1.9698
• Average score: -0.2941
• Total score value: -35.8854

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	-1.1669
2	V	H	-0.2611
3	Q	H	-1.1667
4	L	H	0.0000
5	Q	H	-1.1983
6	E	H	0.0000
7	S	H	-0.1980
8	G	H	-0.4769
9	G	H	-0.2991
11	G	H	0.0102
12	L	H	1.5555
13	V	H	0.3584
14	Q	H	-1.1489
15	A	H	-0.2666
16	G	H	-0.5084
17	G	H	-0.2285
18	S	H	-0.1966
19	L	H	-0.0914
20	R	H	-1.7700
21	L	H	0.0000
22	S	H	-0.0163
23	C	H	0.0000
24	A	H	0.0330
25	A	H	-0.0250
26	S	H	-0.2314
27	G	H	0.0952
28	Y	H	1.2949
29	I	H	0.0000
30	S	H	-0.5121
35	K	H	-1.7375
36	Y	H	0.0000
37	R	H	-0.9893
38	F	H	0.5227
39	M	H	0.0000
40	G	H	0.0000
41	W	H	0.0000
42	Y	H	0.3288
43	R	H	0.0000
44	Q	H	-0.6213
45	A	H	-0.1340
46	P	H	-0.3374
47	G	H	-0.6757
48	K	H	-1.3492
49	E	H	-2.1224
50	R	H	-1.1868
51	E	H	-0.3026
52	F	H	0.8309
53	V	H	0.0000
54	A	H	0.0000
55	G	H	0.0000
56	I	H	0.0000
57	S	H	0.0000
58	R	H	-2.0224
59	G	H	-0.8327
63	S	H	0.0637
64	I	H	1.9698
65	T	H	0.5124
66	Y	H	1.0148
67	Y	H	0.4413
68	A	H	-0.2568
69	D	H	-2.0098
70	S	H	-0.5304
71	V	H	0.0000
72	K	H	-1.9787
74	G	H	-0.8403
75	R	H	-0.4688
76	F	H	0.0000
77	T	H	-0.0511
78	I	H	0.0000
79	S	H	-0.1795
80	R	H	-0.3675
81	D	H	-1.0190
82	N	H	-1.4199
83	A	H	-0.4695
84	K	H	-1.7232
85	N	H	-0.6310
86	T	H	0.0000
87	V	H	0.0000
88	Y	H	0.1616
89	L	H	0.0000
90	Q	H	-0.6440
91	M	H	0.0000
92	N	H	-0.5703
93	S	H	-0.3479
94	L	H	0.0000
95	K	H	-1.4014
96	P	H	-0.6874
97	E	H	-1.8410
98	D	H	0.0000
99	T	H	-0.0161
100	A	H	0.0000
101	V	H	0.3549
102	Y	H	0.0000
103	Y	H	0.2172
104	C	H	0.0000
105	A	H	0.0000
106	A	H	0.0000
107	L	H	0.3680
108	L	H	0.3849
109	I	H	0.0000
110	G	H	-0.3959
111	A	H	-0.1067
111A	G	H	-0.7821
112B	D	H	-1.9132
112A	S	H	-0.9994
112	D	H	-1.9073
113	D	H	-1.1215
114	L	H	1.3576
115	L	H	0.0000
116	Y	H	1.1413
117	Y	H	0.4120
118	W	H	0.3326
119	G	H	-0.2174
120	Q	H	-1.2233
121	G	H	-0.2639
122	T	H	-0.1613
123	Q	H	-0.6924
124	V	H	0.0000
125	T	H	0.1585
126	V	H	0.0000
127	S	H	-0.2642
128	S	H	-0.2299

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	-0.2529	2.7151
4.5	-0.2764	2.7151
5.0	-0.3022	2.7151
5.5	-0.3258	2.7151
6.0	-0.343	2.7151
6.5	-0.3523	2.7151
7.0	-0.355	2.7151
7.5	-0.3541	2.7151
8.0	-0.3507	2.7151
8.5	-0.3445	2.7151
9.0	-0.3342	2.7151