Project name: df7a86214a78723

Chain sequence(s)	H: EVQLVESGGGLVKPGGSLKVSCAASGFEFNTYVLSWVRQTPEKRLEWVATIDYWGGATYYPDSVKGRFTISRDNAKNTLYLQMSSLRSEDTAMYYCARHDDADYYFYYLDWGAGTTVTVSS; L: DIVMTQSHKFMSTSVGDRVSITCQASGGGYDYLAWYQEKPGQCPKLLIYRRRASLSGVPDRLTGSGSGTDFTLTISNVESEDLADYFCLQGAEGYGTFGGGTKLEIK
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                                          (00:02:14)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/df7a86214a78723/tmp/folded.pdb                (00:02:14)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:53)

• Minimal score value: -2.9211
• Maximal score value: 1.4691
• Average score: -0.6233
• Total score value: -142.1209

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	-1.1676
2	I	L	0.2565
3	V	L	1.2059
4	M	L	0.0000
5	T	L	-0.5809
6	Q	L	-1.0981
7	S	L	-1.1040
8	H	L	-1.4317
9	K	L	-1.5290
10	F	L	0.3063
11	M	L	-0.3001
12	S	L	-0.5967
13	T	L	0.0000
14	S	L	-1.1582
15	V	L	-0.4352
16	G	L	-1.6464
17	D	L	-2.6304
18	R	L	-2.9211
19	V	L	0.0000
20	S	L	-0.4988
21	I	L	0.0000
22	T	L	-0.7482
23	C	L	0.0000
24	Q	L	-1.3473
25	A	L	0.0000
26	S	L	-0.2762
27	G	L	-0.4720
28	G	L	-0.5780
29	G	L	-0.9689
30	Y	L	-0.7469
31	D	L	-2.0558
32	Y	L	-0.7202
33	L	L	0.0000
34	A	L	0.0000
35	W	L	0.0000
36	Y	L	0.0000
37	Q	L	0.0000
38	E	L	0.0000
39	K	L	-1.2871
40	P	L	-0.8547
41	G	L	-1.0610
42	Q	L	-1.3817
43	C	L	-0.8554
44	P	L	0.0000
45	K	L	-1.3661
46	L	L	0.0000
47	L	L	0.0000
48	I	L	0.0000
49	Y	L	-0.7617
50	R	L	-1.8018
51	R	L	0.0000
52	R	L	-2.3158
53	A	L	-1.0978
54	S	L	-0.8361
55	L	L	-0.0803
56	S	L	-0.2206
57	G	L	-0.6284
58	V	L	-0.4822
59	P	L	-1.0465
60	D	L	-2.1426
61	R	L	-1.8378
62	L	L	0.0000
63	T	L	-1.0223
64	G	L	0.0000
65	S	L	-1.0160
66	G	L	-1.2165
67	S	L	-0.9423
68	G	L	-1.1767
69	T	L	-1.3387
70	D	L	-1.5388
71	F	L	0.0000
72	T	L	-0.7228
73	L	L	0.0000
74	T	L	-0.6845
75	I	L	0.0000
76	S	L	-2.3268
77	N	L	-2.7497
78	V	L	0.0000
79	E	L	-1.6852
80	S	L	-1.1794
81	E	L	-1.9430
82	D	L	0.0000
83	L	L	-0.7929
84	A	L	0.0000
85	D	L	0.0000
86	Y	L	0.0000
87	F	L	0.0000
88	C	L	0.0000
89	L	L	0.0000
90	Q	L	0.0000
91	G	L	0.0000
92	A	L	-0.4344
93	E	L	-1.4408
94	G	L	0.0000
95	Y	L	-0.0474
96	G	L	0.0000
97	T	L	0.1971
98	F	L	0.0000
99	G	L	0.0000
100	G	L	-1.5217
101	G	L	0.0000
102	T	L	0.0000
103	K	L	-0.8037
104	L	L	0.0000
105	E	L	-1.2111
106	I	L	-0.7277
107	K	L	-1.6355
1	E	H	-1.9377
2	V	H	-1.2184
3	Q	H	-0.9047
4	L	H	0.0000
5	V	H	1.4691
6	E	H	0.0000
7	S	H	-0.1696
8	G	H	-0.7261
9	G	H	-0.3736
10	G	H	0.3145
11	L	H	1.0843
12	V	H	-0.3007
13	K	H	-1.8616
14	P	H	-1.8712
15	G	H	-1.4843
16	G	H	-0.9985
17	S	H	-0.9624
18	L	H	-0.8084
19	K	H	-1.7181
20	V	H	0.0000
21	S	H	-0.2049
22	C	H	0.0000
23	A	H	0.0159
24	A	H	0.0000
25	S	H	-1.1762
26	G	H	-1.4788
27	F	H	-1.3983
28	E	H	-2.0672
29	F	H	0.0000
30	N	H	-1.1249
31	T	H	-0.7758
32	Y	H	0.0000
33	V	H	0.0000
34	L	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	T	H	0.0000
41	P	H	-1.7551
42	E	H	-2.7234
43	K	H	-2.4161
44	R	H	-2.1896
45	L	H	0.0000
46	E	H	-0.7216
47	W	H	0.0000
48	V	H	0.0000
49	A	H	0.0000
50	T	H	0.0000
51	I	H	0.0000
52	D	H	0.2187
53	Y	H	0.3222
54	W	H	0.7891
55	G	H	-0.0611
56	G	H	-0.1841
57	A	H	-0.0014
58	T	H	-0.0553
59	Y	H	-0.2706
60	Y	H	-0.7549
61	P	H	-1.3314
62	D	H	-2.5540
63	S	H	-1.8314
64	V	H	0.0000
65	K	H	-2.6511
66	G	H	-1.7435
67	R	H	-1.4408
68	F	H	0.0000
69	T	H	-0.7419
70	I	H	0.0000
71	S	H	-0.4222
72	R	H	-0.7657
73	D	H	-1.3346
74	N	H	-1.6196
75	A	H	-1.3849
76	K	H	-2.2422
77	N	H	-2.0123
78	T	H	-0.9121
79	L	H	0.0000
80	Y	H	-0.2556
81	L	H	0.0000
82	Q	H	-1.0880
83	M	H	0.0000
84	S	H	-0.9991
85	S	H	-1.1135
86	L	H	0.0000
87	R	H	-2.6597
88	S	H	-2.1686
89	E	H	-2.4870
90	D	H	0.0000
91	T	H	-0.7689
92	A	H	0.0000
93	M	H	0.0836
94	Y	H	0.0000
95	Y	H	0.0000
96	C	H	0.0000
97	A	H	0.0000
98	R	H	0.0000
99	H	H	0.0000
100	D	H	-0.7318
101	D	H	-1.5306
102	A	H	-0.6656
103	D	H	-0.4318
104	Y	H	-0.1134
105	Y	H	-0.1755
106	F	H	0.0541
107	Y	H	0.0000
108	Y	H	0.0000
109	L	H	-0.3099
110	D	H	-0.5707
111	W	H	0.0000
112	G	H	0.0000
113	A	H	0.1426
114	G	H	0.2330
115	T	H	0.0672
116	T	H	0.0980
117	V	H	0.0000
118	T	H	-0.1800
119	V	H	0.0000
120	S	H	-0.9219
121	S	H	-0.8979

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	-0.5866	3.4572
4.5	-0.6456	3.4328
5.0	-0.7125	3.4076
5.5	-0.7755	3.3821
6.0	-0.823	3.3566
6.5	-0.8484	3.3313
7.0	-0.8539	3.3065
7.5	-0.8473	3.2834
8.0	-0.8333	3.2642
8.5	-0.8118	3.2512
9.0	-0.7814	3.2443