Project name: bc0fa680c95a89

Chain sequence(s)	H: EVQLVESGGGLVKPGGSLKVSCAASGLTLDSYVLSWVRQTPEKRLEWVATIDRSDGITYYPDSVKGRFTISRDNAKNTLYLQMSSLRSEDTAMYYCARGYDFGLYYALFNYDWGAGTTVTVSS; L: DIVMTQSHKFMSTSVGDRVSITCRVDVNGYGLWNWYQEKPGQCPKLLIYGGSNHDQGVPDRLTGSGSGTDFTLTISNVESEDLADYFCRRGAYNYDAFGGGTKLEIK
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]                                                (00:00:01)
[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.  (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:55)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/bc0fa680c95a89/tmp/folded.pdb                 (00:02:55)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:23)

• Minimal score value: -3.0233
• Maximal score value: 1.7987
• Average score: -0.6284
• Total score value: -144.5302

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	-1.6935
2	I	L	0.0883
3	V	L	0.7114
4	M	L	0.0000
5	T	L	-1.0402
6	Q	L	-1.3124
7	S	L	-1.1512
8	H	L	-1.3235
9	K	L	-1.4911
10	F	L	0.3775
11	M	L	-0.0631
12	S	L	-0.4422
13	T	L	0.0000
14	S	L	-0.7998
15	V	L	-0.0250
16	G	L	-1.1790
17	D	L	-2.0242
18	R	L	-2.6532
19	V	L	0.0000
20	S	L	-0.6277
21	I	L	0.0000
22	T	L	-0.9199
23	C	L	0.0000
24	R	L	-2.3234
25	V	L	0.0000
26	D	L	-1.9359
27	V	L	-0.8275
28	N	L	-1.4885
29	G	L	-0.4242
30	Y	L	0.9381
31	G	L	0.6421
32	L	L	0.0000
33	W	L	0.0000
34	N	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	-1.4944
40	P	L	-0.9795
41	G	L	-1.1898
42	Q	L	-1.5878
43	C	L	-0.7884
44	P	L	0.0000
45	K	L	-1.3376
46	L	L	0.0000
47	L	L	0.0000
48	I	L	0.0000
49	Y	L	-0.5500
50	G	L	-0.7546
51	G	L	-0.8137
52	S	L	-1.1014
53	N	L	-1.8340
54	H	L	-1.8638
55	D	L	-1.6090
56	Q	L	-1.7914
57	G	L	-1.3666
58	V	L	-1.3820
59	P	L	-1.3358
60	D	L	-2.2882
61	R	L	-1.8231
62	L	L	0.0000
63	T	L	-0.8971
64	G	L	0.0000
65	S	L	-0.8094
66	G	L	-1.1622
67	S	L	-0.7591
68	G	L	-1.1154
69	T	L	-1.7276
70	D	L	-1.9793
71	F	L	0.0000
72	T	L	-0.7142
73	L	L	0.0000
74	T	L	0.0000
75	I	L	0.0000
76	S	L	-2.2522
77	N	L	-2.5463
78	V	L	0.0000
79	E	L	-1.6948
80	S	L	-1.3095
81	E	L	-1.9158
82	D	L	0.0000
83	L	L	-0.6484
84	A	L	0.0000
85	D	L	-0.8209
86	Y	L	0.0000
87	F	L	0.0000
88	C	L	0.0000
89	R	L	0.0000
90	R	L	0.0000
91	G	L	0.0000
92	A	L	0.0000
93	Y	L	0.7074
94	N	L	-0.6307
95	Y	L	-0.3612
96	D	L	0.0000
97	A	L	0.0000
98	F	L	0.0000
99	G	L	0.0000
100	G	L	-1.8036
101	G	L	0.0000
102	T	L	0.0000
103	K	L	-0.7585
104	L	L	0.0000
105	E	L	-1.0011
106	I	L	-1.0018
107	K	L	-1.5711
1	E	H	-2.0483
2	V	H	-1.2304
3	Q	H	-1.1578
4	L	H	0.0000
5	V	H	1.4078
6	E	H	0.0000
7	S	H	-0.1658
8	G	H	-0.8144
9	G	H	-0.3343
10	G	H	0.3037
11	L	H	1.0966
12	V	H	-0.3580
13	K	H	-1.9113
14	P	H	-1.9624
15	G	H	-1.5884
16	G	H	-1.0714
17	S	H	-0.9326
18	L	H	-0.7098
19	K	H	-1.5334
20	V	H	0.0000
21	S	H	-0.1702
22	C	H	0.0000
23	A	H	0.0107
24	A	H	0.0000
25	S	H	-0.7410
26	G	H	-1.1740
27	L	H	-0.6353
28	T	H	-0.6590
29	L	H	0.0000
30	D	H	-1.8869
31	S	H	-1.0585
32	Y	H	-0.6101
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	-1.9358
41	P	H	-1.9536
42	E	H	-3.0233
43	K	H	-2.9598
44	R	H	-2.9848
45	L	H	0.0000
46	E	H	-0.8418
47	W	H	0.0455
48	V	H	0.0000
49	A	H	0.0000
50	T	H	0.0000
51	I	H	0.0000
52	D	H	-1.1766
53	R	H	-2.3408
54	S	H	-1.6206
55	D	H	-1.8921
56	G	H	-0.8091
57	I	H	0.2790
58	T	H	-0.0597
59	Y	H	-0.2406
60	Y	H	-0.9610
61	P	H	-1.7755
62	D	H	-2.8976
63	S	H	-2.0535
64	V	H	0.0000
65	K	H	-2.6506
66	G	H	-1.7437
67	R	H	-1.4315
68	F	H	0.0000
69	T	H	-0.7001
70	I	H	0.0000
71	S	H	-0.3782
72	R	H	0.0000
73	D	H	-1.5192
74	N	H	-2.0363
75	A	H	-1.3791
76	K	H	-2.1003
77	N	H	-1.5723
78	T	H	0.0000
79	L	H	0.0000
80	Y	H	-0.2509
81	L	H	0.0000
82	Q	H	-0.9167
83	M	H	0.0000
84	S	H	-0.9874
85	S	H	-1.2444
86	L	H	0.0000
87	R	H	-2.9522
88	S	H	-2.2993
89	E	H	-2.5785
90	D	H	0.0000
91	T	H	-0.8053
92	A	H	0.0000
93	M	H	0.1162
94	Y	H	0.0000
95	Y	H	0.0000
96	C	H	0.0000
97	A	H	0.0000
98	R	H	0.0632
99	G	H	0.0000
100	Y	H	0.5429
101	D	H	0.3273
102	F	H	0.9706
103	G	H	0.6813
104	L	H	1.7156
105	Y	H	1.7987
106	Y	H	0.9385
107	A	H	0.0000
108	L	H	0.0000
109	F	H	0.0000
110	N	H	0.0000
111	Y	H	0.2201
112	D	H	-0.3192
113	W	H	-0.0255
114	G	H	0.0000
115	A	H	0.2257
116	G	H	0.3977
117	T	H	0.0856
118	T	H	0.1264
119	V	H	0.0000
120	T	H	-0.2145
121	V	H	0.0000
122	S	H	-0.9324
123	S	H	-0.9142

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	-0.6691	2.5418
4.5	-0.7208	2.5227
5.0	-0.7784	2.5021
5.5	-0.8315	2.4809
6.0	-0.8696	2.4595
6.5	-0.8883	2.4381
7.0	-0.891	2.4169
7.5	-0.8836	2.396
8.0	-0.8689	2.3764
8.5	-0.8459	2.3672
9.0	-0.8142	2.6651