Project name: c65750e3845f33e

Chain sequence(s)	H: EVQLVESGGGLVQPGGSLRLSCAASGYTFTNYGMNWVRQAPGKGLEWVGWINTYTGEPTYAADFKRRFTFSLDTSKSTAYLQMNSLRAEDTAVYYCAKYPHYYGSSHWYFDVWGQGTLVTVSS; L: DIQMTQSPSSLSASVGDRVTITCSASQDISNYLNWYQQKPGKAPKVLIYFTSSLHSGVPSRFSGSGSGTDFTLTISSLQPEDFATYYCQQYSTVPWTFGQGTKVEIK
Selected Chain(s)	H,L
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 all 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.  (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:14)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/c65750e3845f33e/tmp/folded.pdb                (00:02:14)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:33)

• Minimal score value: -3.3718
• Maximal score value: 1.196
• Average score: -0.5845
• Total score value: -134.4316

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	H	-2.0943
2	V	H	-1.1984
3	Q	H	-1.2258
4	L	H	0.0000
5	V	H	1.1356
6	E	H	0.0000
7	S	H	-0.2800
8	G	H	-0.6466
9	G	H	-0.0765
11	G	H	0.6430
12	L	H	1.1701
13	V	H	0.0000
14	Q	H	-1.4845
15	P	H	-1.6684
16	G	H	-1.6473
17	G	H	-1.1994
18	S	H	-1.4252
19	L	H	-1.2339
20	R	H	-2.2942
21	L	H	0.0000
22	S	H	-0.3259
23	C	H	0.0000
24	A	H	0.0209
25	A	H	0.0000
26	S	H	-0.8983
27	G	H	-1.2458
28	Y	H	-0.6335
29	T	H	-0.3814
30	F	H	0.0000
35	T	H	-0.1849
36	N	H	-1.0457
37	Y	H	-0.3945
38	G	H	0.0000
39	M	H	0.0000
40	N	H	0.0000
41	W	H	0.0000
42	V	H	0.0000
43	R	H	0.0000
44	Q	H	-0.7748
45	A	H	-1.1033
46	P	H	-0.8886
47	G	H	-1.4779
48	K	H	-2.4241
49	G	H	-1.7205
50	L	H	0.0000
51	E	H	-1.2710
52	W	H	0.0000
53	V	H	0.0000
54	G	H	0.0000
55	W	H	-0.1273
56	I	H	0.0000
57	N	H	-0.5324
58	T	H	0.0000
59	Y	H	0.6693
62	T	H	-0.1290
63	G	H	-0.7317
64	E	H	-1.7508
65	P	H	-1.1402
66	T	H	-0.4446
67	Y	H	-0.6587
68	A	H	0.0000
69	A	H	-1.6165
70	D	H	-2.6263
71	F	H	0.0000
72	K	H	-3.1560
74	R	H	-3.3718
75	R	H	-2.5858
76	F	H	0.0000
77	T	H	-1.3272
78	F	H	0.0000
79	S	H	-0.3694
80	L	H	-0.1850
81	D	H	-0.8294
82	T	H	-0.7246
83	S	H	-1.1573
84	K	H	-1.9416
85	S	H	-1.0560
86	T	H	0.0000
87	A	H	0.0000
88	Y	H	-0.4891
89	L	H	0.0000
90	Q	H	-1.7385
91	M	H	0.0000
92	N	H	-2.2765
93	S	H	-1.7484
94	L	H	0.0000
95	R	H	-2.6545
96	A	H	-1.8935
97	E	H	-2.2786
98	D	H	0.0000
99	T	H	-0.5135
100	A	H	0.0000
101	V	H	0.6008
102	Y	H	0.0000
103	Y	H	0.0000
104	C	H	0.0000
105	A	H	0.0000
106	K	H	0.0000
107	Y	H	0.0000
108	P	H	-0.4268
109	H	H	-0.6122
110	Y	H	0.8013
111	Y	H	1.1888
111A	G	H	0.0956
112B	S	H	0.1038
112A	S	H	0.0138
112	H	H	0.2732
113	W	H	0.3075
114	Y	H	0.0000
115	F	H	0.0000
116	D	H	-0.7517
117	V	H	-0.4325
118	W	H	0.0000
119	G	H	0.0000
120	Q	H	-1.2556
121	G	H	0.0000
122	T	H	0.3584
123	L	H	1.1960
124	V	H	0.0000
125	T	H	0.1349
126	V	H	0.0000
127	S	H	-0.6710
128	S	H	-0.6007
1	D	L	-1.9452
2	I	L	0.0000
3	Q	L	-2.0504
4	M	L	0.0000
5	T	L	-0.9187
6	Q	L	0.0000
7	S	L	-0.4657
8	P	L	-0.5929
9	S	L	-0.8533
10	S	L	-0.9485
11	L	L	-0.7302
12	S	L	-0.9991
13	A	L	-1.0788
14	S	L	-0.8745
15	V	L	-0.0330
16	G	L	-0.8446
17	D	L	-1.6460
18	R	L	-2.3253
19	V	L	0.0000
20	T	L	-0.5880
21	I	L	0.0000
22	T	L	-0.5687
23	C	L	0.0000
24	S	L	-1.4914
25	A	L	0.0000
26	S	L	-2.0056
27	Q	L	-2.8098
28	D	L	-2.8191
29	I	L	0.0000
36	S	L	-1.2070
37	N	L	-0.5795
38	Y	L	0.2980
39	L	L	0.0000
40	N	L	0.0000
41	W	L	0.0000
42	Y	L	0.0000
43	Q	L	0.0000
44	Q	L	-1.3401
45	K	L	-1.6604
46	P	L	-1.1462
47	G	L	-1.7056
48	K	L	-2.6418
49	A	L	-1.6728
50	P	L	0.0000
51	K	L	-1.9312
52	V	L	0.0000
53	L	L	0.0000
54	I	L	0.0000
55	Y	L	0.9035
56	F	L	1.1042
57	T	L	0.0000
65	S	L	0.0346
66	S	L	0.3771
67	L	L	0.4209
68	H	L	-0.3012
69	S	L	-0.4132
70	G	L	-0.4930
71	V	L	-0.3448
72	P	L	-0.3372
74	S	L	-0.4060
75	R	L	-0.8618
76	F	L	0.0000
77	S	L	-0.3191
78	G	L	0.0000
79	S	L	-0.7072
80	G	L	-1.2360
83	S	L	-1.3304
84	G	L	-1.8731
85	T	L	-2.1395
86	D	L	-2.5256
87	F	L	0.0000
88	T	L	-0.6791
89	L	L	0.0000
90	T	L	-0.6193
91	I	L	0.0000
92	S	L	-1.4942
93	S	L	-1.2842
94	L	L	0.0000
95	Q	L	-0.9115
96	P	L	-1.1952
97	E	L	-1.7279
98	D	L	0.0000
99	F	L	-0.5908
100	A	L	0.0000
101	T	L	-0.8858
102	Y	L	0.0000
103	Y	L	0.0000
104	C	L	0.0000
105	Q	L	0.0000
106	Q	L	0.0000
107	Y	L	0.0000
108	S	L	-0.0230
109	T	L	0.3835
114	V	L	1.1105
115	P	L	0.2893
116	W	L	0.0000
117	T	L	-0.6662
118	F	L	-0.5617
119	G	L	0.0000
120	Q	L	-1.8944
121	G	L	0.0000
122	T	L	0.0000
123	K	L	-1.5925
124	V	L	0.0000
125	E	L	-1.5432
126	I	L	-1.0021
127	K	L	-1.5842

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	-0.6072	1.7904
4.5	-0.6455	1.7904
5.0	-0.6906	1.7904
5.5	-0.733	1.7904
6.0	-0.7633	1.7904
6.5	-0.7757	1.7904
7.0	-0.7723	1.7904
7.5	-0.7599	1.7904
8.0	-0.743	1.7904
8.5	-0.7224	1.7904
9.0	-0.6967	1.7904