Project name: e4aa0ed2bc853a4

Chain sequence(s)	H: EVQLVESGGGLVQPGGSLRLSCAASGYTFTNYGMNWVRQAPGKGLEWVGWINTYTGEPTYAADFKRRFTFSLDTSKSTAYLQMNSLRAEDTAVYYCAKYPHYYGDSHWYFDVWGQGTLVTVSS; L: DIQMTQSPSSLSASVGDRVTITCSASQDISNYLNWYQQKPGKAPKVLIYDTSSLHSGVPSRFSGSGSGTDFTLTISSLQPEDFATYYCQQYSTVPWTFGQGTKVEIK
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with all chain(s) selected           (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[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                                          (00:01:55)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/e4aa0ed2bc853a4/tmp/folded.pdb                (00:01:55)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:08)

• Minimal score value: -3.2234
• Maximal score value: 1.2362
• Average score: -0.6561
• Total score value: -150.895

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	L	-2.0968
2	I	L	0.0000
3	Q	L	-2.0293
4	M	L	0.0000
5	T	L	-0.9312
6	Q	L	0.0000
7	S	L	-0.5162
8	P	L	-0.6088
9	S	L	-0.9412
10	S	L	-1.1915
11	L	L	-1.0223
12	S	L	-1.2667
13	A	L	-1.2909
14	S	L	-1.3051
15	V	L	-0.7278
16	G	L	-1.2106
17	D	L	-2.2198
18	R	L	-2.5349
19	V	L	0.0000
20	T	L	-0.6587
21	I	L	0.0000
22	T	L	-0.6290
23	C	L	0.0000
24	S	L	-1.5616
25	A	L	0.0000
26	S	L	-2.0689
27	Q	L	-2.8931
28	D	L	-2.8143
29	I	L	0.0000
36	S	L	-1.2738
37	N	L	-0.9657
38	Y	L	0.0154
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	0.0000
45	K	L	-1.2877
46	P	L	-1.0426
47	G	L	-1.6225
48	K	L	-2.5711
49	A	L	-1.6316
50	P	L	0.0000
51	K	L	-1.8632
52	V	L	0.0000
53	L	L	0.0000
54	I	L	0.0000
55	Y	L	-0.0395
56	D	L	-0.3246
57	T	L	0.0000
65	S	L	-0.3804
66	S	L	-0.1333
67	L	L	0.1577
68	H	L	-0.4170
69	S	L	-0.4209
70	G	L	-0.5177
71	V	L	-0.3751
72	P	L	-0.3445
74	S	L	-0.4155
75	R	L	-0.8109
76	F	L	0.0000
77	S	L	-0.2971
78	G	L	-0.3241
79	S	L	-0.8418
80	G	L	-1.1193
83	S	L	-1.3159
84	G	L	-1.8180
85	T	L	-2.1652
86	D	L	-2.5095
87	F	L	0.0000
88	T	L	-0.6735
89	L	L	0.0000
90	T	L	-0.5984
91	I	L	0.0000
92	S	L	-1.3704
93	S	L	-1.3963
94	L	L	0.0000
95	Q	L	-1.1936
96	P	L	-1.2301
97	E	L	-1.6176
98	D	L	0.0000
99	F	L	-0.4661
100	A	L	0.0000
101	T	L	-0.9534
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	-0.2788
109	T	L	0.1594
114	V	L	0.6678
115	P	L	0.1471
116	W	L	0.0000
117	T	L	-0.7453
118	F	L	0.0000
119	G	L	0.0000
120	Q	L	-1.7023
121	G	L	0.0000
122	T	L	0.0000
123	K	L	-1.9751
124	V	L	0.0000
125	E	L	-1.9678
126	I	L	-1.4349
127	K	L	-1.8129
1	E	H	-2.1982
2	V	H	-1.2997
3	Q	H	-1.4296
4	L	H	0.0000
5	V	H	0.7142
6	E	H	0.0000
7	S	H	-0.3943
8	G	H	-0.7031
9	G	H	-0.0465
11	G	H	0.7673
12	L	H	1.2362
13	V	H	0.0000
14	Q	H	-1.4530
15	P	H	-1.7854
16	G	H	-1.5707
17	G	H	-1.1287
18	S	H	-1.4256
19	L	H	-1.1007
20	R	H	-2.1999
21	L	H	0.0000
22	S	H	-0.4711
23	C	H	0.0000
24	A	H	-0.1458
25	A	H	0.0000
26	S	H	-1.0606
27	G	H	-1.3457
28	Y	H	-0.8955
29	T	H	-0.4936
30	F	H	0.0000
35	T	H	-0.2958
36	N	H	-0.9876
37	Y	H	-0.3140
38	G	H	-0.3567
39	M	H	0.0000
40	N	H	0.0000
41	W	H	0.0000
42	V	H	0.0000
43	R	H	-0.6402
44	Q	H	-0.9415
45	A	H	-1.2011
46	P	H	-0.9264
47	G	H	-1.4806
48	K	H	-2.4211
49	G	H	-1.7158
50	L	H	0.0000
51	E	H	-1.5486
52	W	H	0.0000
53	V	H	0.0000
54	G	H	0.0000
55	W	H	-0.1353
56	I	H	0.0000
57	N	H	-0.7976
58	T	H	0.0000
59	Y	H	0.5800
62	T	H	-0.2386
63	G	H	-0.8569
64	E	H	-1.8705
65	P	H	-1.2892
66	T	H	-0.5134
67	Y	H	-0.7333
68	A	H	0.0000
69	A	H	-1.4056
70	D	H	-2.5742
71	F	H	0.0000
72	K	H	-3.1017
74	R	H	-3.2234
75	R	H	-2.2617
76	F	H	0.0000
77	T	H	-1.2299
78	F	H	0.0000
79	S	H	-0.6198
80	L	H	-0.3434
81	D	H	-0.9576
82	T	H	-0.7019
83	S	H	-1.1683
84	K	H	-1.9512
85	S	H	-1.1043
86	T	H	0.0000
87	A	H	0.0000
88	Y	H	0.0000
89	L	H	0.0000
90	Q	H	-1.4323
91	M	H	0.0000
92	N	H	-1.9066
93	S	H	-1.6032
94	L	H	0.0000
95	R	H	-2.7461
96	A	H	-1.9384
97	E	H	-2.3557
98	D	H	0.0000
99	T	H	-0.5417
100	A	H	0.0000
101	V	H	0.4413
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	0.0335
108	P	H	0.0000
109	H	H	-0.5555
110	Y	H	0.4599
111	Y	H	0.6560
111A	G	H	-0.6409
111Y	D	H	-1.5839
111Z	S	H	-0.7405
112	H	H	-0.4257
113	W	H	0.2940
114	Y	H	0.0000
115	F	H	0.0000
116	D	H	-0.6371
117	V	H	-0.3888
118	W	H	-0.5371
119	G	H	0.0000
120	Q	H	-1.2458
121	G	H	-0.4730
122	T	H	0.3001
123	L	H	1.1426
124	V	H	0.0000
125	T	H	0.1644
126	V	H	0.0000
127	S	H	-0.6550
128	S	H	-0.6060

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	-0.6279	1.7731
4.5	-0.6692	1.7731
5.0	-0.7197	1.7731
5.5	-0.769	1.7731
6.0	-0.8073	1.7731
6.5	-0.8287	1.7731
7.0	-0.834	1.7731
7.5	-0.8293	1.7731
8.0	-0.8193	1.7731
8.5	-0.8051	1.7731
9.0	-0.7852	1.8746