Project name: 79748e1c1508e14

Chain sequence(s)	H: EVQLVESGGGLVQPGGSLRLSCAASGYTFTNYGMNWVRQAPGKGLEWVGWINTYTGEPTYAADFKRRFTFSLDTSKSTAYLQMNSLRAEDTAVYYCAKYPHYYGDSHWYFDVWGQGTLVTVSS; 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]                                                (00:00:00)
[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                                          (00:02:00)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/79748e1c1508e14/tmp/folded.pdb                (00:02:00)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:10)

• Minimal score value: -3.1054
• Maximal score value: 1.4136
• Average score: -0.5829
• Total score value: -134.0629

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	-2.1282
2	I	L	0.0000
3	Q	L	-2.0364
4	M	L	0.0000
5	T	L	-0.8630
6	Q	L	0.0000
7	S	L	-0.5040
8	P	L	-0.7071
9	S	L	-0.9735
10	S	L	-1.2958
11	L	L	-1.0504
12	S	L	-1.1797
13	A	L	-1.2747
14	S	L	-1.2284
15	V	L	-0.4677
16	G	L	-1.0924
17	D	L	-2.1729
18	R	L	-2.4947
19	V	L	0.0000
20	T	L	-0.6547
21	I	L	0.0000
22	T	L	-0.5662
23	C	L	0.0000
24	S	L	-1.4294
25	A	L	0.0000
26	S	L	-2.0535
27	Q	L	-2.8818
28	D	L	-2.7667
29	I	L	0.0000
36	S	L	-1.0697
37	N	L	-0.4756
38	Y	L	0.5090
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	-1.1828
46	P	L	-1.0149
47	G	L	-1.6028
48	K	L	-2.5154
49	A	L	-1.5805
50	P	L	0.0000
51	K	L	-1.6509
52	V	L	0.0000
53	L	L	0.0000
54	I	L	0.0000
55	Y	L	0.6853
56	F	L	1.1158
57	T	L	0.0000
65	S	L	0.1323
66	S	L	0.2992
67	L	L	0.3558
68	H	L	-0.3908
69	S	L	-0.4072
70	G	L	-0.4984
71	V	L	-0.1580
72	P	L	-0.3215
74	S	L	-0.3889
75	R	L	-0.6660
76	F	L	0.0000
77	S	L	-0.2164
78	G	L	0.0000
79	S	L	-0.6121
80	G	L	-1.0665
83	S	L	-1.2555
84	G	L	-1.7368
85	T	L	-2.0252
86	D	L	-2.2728
87	F	L	0.0000
88	T	L	-0.6115
89	L	L	0.0000
90	T	L	-0.5553
91	I	L	0.0000
92	S	L	-1.3065
93	S	L	-1.2901
94	L	L	0.0000
95	Q	L	-1.0112
96	P	L	-1.1884
97	E	L	-1.5727
98	D	L	0.0000
99	F	L	-0.5769
100	A	L	0.0000
101	T	L	0.0000
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	-0.0952
109	T	L	0.1608
114	V	L	0.6729
115	P	L	0.1834
116	W	L	0.0000
117	T	L	-0.7002
118	F	L	0.0000
119	G	L	0.0000
120	Q	L	-1.6134
121	G	L	0.0000
122	T	L	0.0000
123	K	L	-2.0858
124	V	L	0.0000
125	E	L	-2.1622
126	I	L	-1.4581
127	K	L	-1.8075
1	E	H	-1.9476
2	V	H	-0.9379
3	Q	H	-0.9223
4	L	H	0.0000
5	V	H	0.8958
6	E	H	0.0000
7	S	H	-0.3195
8	G	H	-0.6246
9	G	H	0.0178
11	G	H	0.8207
12	L	H	1.2604
13	V	H	0.0000
14	Q	H	-1.4670
15	P	H	-1.7405
16	G	H	-1.5103
17	G	H	-1.0884
18	S	H	-1.2904
19	L	H	-1.0531
20	R	H	-2.0933
21	L	H	0.0000
22	S	H	-0.3508
23	C	H	0.0000
24	A	H	-0.0458
25	A	H	0.0000
26	S	H	-0.8287
27	G	H	-1.0956
28	Y	H	-0.6861
29	T	H	-0.5097
30	F	H	0.0000
35	T	H	-0.2562
36	N	H	-0.8603
37	Y	H	-0.2482
38	G	H	-0.3309
39	M	H	0.0000
40	N	H	0.0000
41	W	H	0.0000
42	V	H	0.0000
43	R	H	-0.5358
44	Q	H	-0.8530
45	A	H	-1.1408
46	P	H	-0.9091
47	G	H	-1.4767
48	K	H	-2.3728
49	G	H	-1.6244
50	L	H	0.0000
51	E	H	-1.2861
52	W	H	0.0000
53	V	H	0.0000
54	G	H	0.0000
55	W	H	-0.0450
56	I	H	0.0000
57	N	H	-0.7912
58	T	H	0.0000
59	Y	H	0.5820
62	T	H	-0.2599
63	G	H	-0.9128
64	E	H	-1.9175
65	P	H	-1.3075
66	T	H	-0.5403
67	Y	H	-0.7528
68	A	H	0.0000
69	A	H	-1.6015
70	D	H	-2.5684
71	F	H	0.0000
72	K	H	-3.0708
74	R	H	-3.1054
75	R	H	0.0000
76	F	H	0.0000
77	T	H	-1.1080
78	F	H	0.0000
79	S	H	-0.6552
80	L	H	-0.2625
81	D	H	-1.1393
82	T	H	-0.8117
83	S	H	-1.2265
84	K	H	-2.0155
85	S	H	-1.1487
86	T	H	0.0000
87	A	H	0.0000
88	Y	H	-0.5180
89	L	H	0.0000
90	Q	H	-1.2277
91	M	H	0.0000
92	N	H	-1.5490
93	S	H	-1.4326
94	L	H	0.0000
95	R	H	-2.4009
96	A	H	-1.7857
97	E	H	-2.2473
98	D	H	0.0000
99	T	H	-0.4345
100	A	H	0.0000
101	V	H	0.4974
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	0.0000
109	H	H	-0.7000
110	Y	H	0.0344
111	Y	H	0.4813
111A	G	H	-0.7108
111Y	D	H	-1.6102
111Z	S	H	-0.7219
112	H	H	-0.0901
113	W	H	0.4487
114	Y	H	0.0000
115	F	H	0.0000
116	D	H	-0.6007
117	V	H	-0.2880
118	W	H	0.0000
119	G	H	0.0000
120	Q	H	-1.1541
121	G	H	0.0000
122	T	H	0.4556
123	L	H	1.4136
124	V	H	0.0000
125	T	H	0.2602
126	V	H	0.0000
127	S	H	-0.6308
128	S	H	-0.6317

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	-0.532	2.0904
4.5	-0.5756	2.0904
5.0	-0.6271	2.0904
5.5	-0.6775	2.0904
6.0	-0.717	2.0904
6.5	-0.7388	2.0904
7.0	-0.7442	2.0904
7.5	-0.7395	2.0904
8.0	-0.729	2.0904
8.5	-0.7134	2.0904
9.0	-0.6914	2.0904