Project name: 4f4aac933be32b2

Chain sequence(s)	H: EVPLVESGGGLVKPGGSLRLSCTASGFPFSRSAMSWVRQSPDKRLEWVAEISSGGFFTSYVDTVTGRFTISRDNAKNILYLEMSSLRPGDTAIYYCASTNNDLSDLSKPLLDYWGQGTSVTVSS; L: DILMTQTPSSMSVSLGDTVTITCHASRGVRSYIGWMQQKPGKSFKGLIYNGTNLEDGISSRFGGRGSGTDYSLTISGLESEDFGDYYCVQYAQFPYTFGGGTKLEVK
Selected Chain(s)	L,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)                                                   (00:00:00)
[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                                          (00:02:10)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/4f4aac933be32b2/tmp/folded.pdb                (00:02:10)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:19)

• Minimal score value: -3.6524
• Maximal score value: 2.1983
• Average score: -0.6172
• Total score value: -142.5674

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	-1.3636
2	V	H	-0.1084
3	P	H	-0.0523
4	L	H	0.0000
5	V	H	0.8903
6	E	H	0.0000
7	S	H	-0.5153
8	G	H	-1.1833
9	G	H	-0.4290
10	G	H	0.2250
11	L	H	1.0823
12	V	H	-0.3198
13	K	H	-1.9009
14	P	H	-1.7879
15	G	H	-1.5690
16	G	H	-1.0385
17	S	H	-1.2709
18	L	H	-1.1803
19	R	H	-2.6128
20	L	H	0.0000
21	S	H	-0.5529
22	C	H	0.0000
23	T	H	-0.0049
24	A	H	0.0000
25	S	H	-0.3752
26	G	H	-0.5994
27	F	H	-0.4816
28	P	H	-0.9890
29	F	H	0.0000
30	S	H	-1.7215
31	R	H	-2.2791
32	S	H	0.0000
33	A	H	0.0000
34	M	H	0.0000
35	S	H	0.0000
36	W	H	0.0000
37	V	H	0.0000
38	R	H	0.0000
39	Q	H	0.0000
40	S	H	-1.9349
41	P	H	-2.0313
42	D	H	-3.3309
43	K	H	-3.6524
44	R	H	-3.4836
45	L	H	0.0000
46	E	H	-0.9455
47	W	H	0.0000
48	V	H	0.0000
49	A	H	0.0000
50	E	H	0.0000
51	I	H	0.0000
52	S	H	0.0000
53	S	H	-0.7790
54	G	H	-0.3148
55	G	H	0.6166
56	F	H	2.1983
57	F	H	1.7914
58	T	H	0.9273
59	S	H	0.1894
60	Y	H	-0.2471
61	V	H	0.0000
62	D	H	-1.8539
63	T	H	-1.0317
64	V	H	0.0000
65	T	H	-0.9040
66	G	H	-0.8580
67	R	H	-0.9860
68	F	H	0.0000
69	T	H	-0.9568
70	I	H	0.0000
71	S	H	-0.2197
72	R	H	-0.8735
73	D	H	-1.3325
74	N	H	-1.7328
75	A	H	-1.2417
76	K	H	-2.1248
77	N	H	-1.4951
78	I	H	-0.6328
79	L	H	0.0000
80	Y	H	-0.8029
81	L	H	0.0000
82	E	H	-2.4540
83	M	H	0.0000
84	S	H	-1.3411
85	S	H	-1.1920
86	L	H	0.0000
87	R	H	-2.3464
88	P	H	-1.6170
89	G	H	-1.1793
90	D	H	0.0000
91	T	H	-0.3449
92	A	H	0.0000
93	I	H	0.0210
94	Y	H	0.0000
95	Y	H	0.0000
96	C	H	0.0000
97	A	H	0.0000
98	S	H	0.0000
99	T	H	0.0000
100	N	H	-0.9957
101	N	H	-1.2513
102	D	H	-1.3316
103	L	H	0.0000
104	S	H	-0.8945
105	D	H	-1.7863
106	L	H	-0.7418
107	S	H	0.0000
108	K	H	-0.7912
109	P	H	-0.1663
110	L	H	0.0601
111	L	H	0.3137
112	D	H	-0.2425
113	Y	H	0.1559
114	W	H	0.0005
115	G	H	0.0000
116	Q	H	-1.1223
117	G	H	0.0000
118	T	H	-0.2254
119	S	H	-0.0757
120	V	H	0.0000
121	T	H	-0.0589
122	V	H	0.0000
123	S	H	-0.8716
124	S	H	-1.0536
1	D	L	-1.5616
2	I	L	0.0000
3	L	L	0.6857
4	M	L	0.0000
5	T	L	-0.1675
6	Q	L	0.0000
7	T	L	-0.4595
8	P	L	-0.4596
9	S	L	-0.6527
10	S	L	-0.8188
11	M	L	-0.5516
12	S	L	-0.7334
13	V	L	-0.2906
14	S	L	-0.2803
15	L	L	0.0030
16	G	L	-0.7331
17	D	L	-0.8582
18	T	L	-0.6539
19	V	L	0.0000
20	T	L	-0.1419
21	I	L	0.0000
22	T	L	-0.8084
23	C	L	0.0000
24	H	L	-1.3163
25	A	L	0.0000
26	S	L	-1.1062
27	R	L	-2.3066
28	G	L	-2.2068
29	V	L	0.0000
30	R	L	-2.3411
31	S	L	-1.6103
32	Y	L	-0.6589
33	I	L	0.0000
34	G	L	0.0000
35	W	L	0.0000
36	M	L	0.0000
37	Q	L	0.0000
38	Q	L	-1.3700
39	K	L	-1.8245
40	P	L	-1.2822
41	G	L	-1.6925
42	K	L	-2.5954
43	S	L	-1.6392
44	F	L	0.0000
45	K	L	-1.4446
46	G	L	-0.5911
47	L	L	0.0000
48	I	L	0.0000
49	Y	L	-0.1621
50	N	L	-0.9300
51	G	L	0.0000
52	T	L	-1.2038
53	N	L	-1.2366
54	L	L	-0.5509
55	E	L	-1.0117
56	D	L	-1.8808
57	G	L	-1.2433
58	I	L	-0.8777
59	S	L	-0.5681
60	S	L	-0.4396
61	R	L	-0.8359
62	F	L	0.0000
63	G	L	-0.8936
64	G	L	-1.3080
65	R	L	-2.5283
66	G	L	-1.9729
67	S	L	-1.8153
68	G	L	-1.9706
69	T	L	-2.1899
70	D	L	-2.5825
71	Y	L	0.0000
72	S	L	-1.2525
73	L	L	0.0000
74	T	L	-0.5691
75	I	L	0.0000
76	S	L	-0.8048
77	G	L	-0.9134
78	L	L	0.0000
79	E	L	-1.7788
80	S	L	-1.3816
81	E	L	-2.2790
82	D	L	0.0000
83	F	L	0.0000
84	G	L	0.0000
85	D	L	-1.1152
86	Y	L	0.0000
87	Y	L	0.0000
88	C	L	0.0000
89	V	L	0.4489
90	Q	L	0.0000
91	Y	L	0.0000
92	A	L	0.0000
93	Q	L	-0.5817
94	F	L	0.0454
95	P	L	-0.4779
96	Y	L	0.1247
97	T	L	0.1276
98	F	L	0.0974
99	G	L	0.0000
100	G	L	-1.1451
101	G	L	0.0000
102	T	L	0.0000
103	K	L	-1.1762
104	L	L	0.0000
105	E	L	-0.9522
106	V	L	0.3532
107	K	L	-0.9545

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	-0.6149	5.2544
4.5	-0.6591	5.2544
5.0	-0.7091	5.2544
5.5	-0.756	5.2544
6.0	-0.7911	5.2544
6.5	-0.81	5.2544
7.0	-0.8141	5.2544
7.5	-0.8078	5.2544
8.0	-0.7944	5.2544
8.5	-0.7737	5.2544
9.0	-0.7452	5.2544