Project name: d1d41aa9b3707d2

Chain sequence(s)	A: PHLLGYSEKICQIDRLIHVSSWLRNHSQFQGYVGQRKGRSQVSYYPAENSYSRWSGLLSPCDADWLGMLVVKKAKGSDMIVPGPSYKGKVFFERPTFDGYVAWGCSSGKSRTESGEYCSSDSGTSSGLLPADRVLWIGDVACQ
Selected Chain(s)	A
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 A 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                                          (00:01:32)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/d1d41aa9b3707d2/tmp/folded.pdb                (00:01:32)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:05)

• Minimal score value: -3.2195
• Maximal score value: 2.5284
• Average score: -0.5654
• Total score value: -80.8459

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
20	P	A	-0.4631
21	H	A	-0.5997
22	L	A	0.3320
23	L	A	1.3768
24	G	A	0.7989
25	Y	A	1.4104
26	S	A	0.3795
27	E	A	-0.4310
28	K	A	0.2132
29	I	A	0.6433
30	C	A	-0.1581
31	Q	A	-0.8877
32	I	A	0.0000
33	D	A	-2.4090
34	R	A	-2.9827
35	L	A	0.0000
36	I	A	-0.3784
37	H	A	0.0000
38	V	A	0.0000
39	S	A	0.0000
40	S	A	-0.5666
41	W	A	-0.9223
42	L	A	0.0000
43	R	A	-3.0261
44	N	A	-2.5281
45	H	A	-2.0104
46	S	A	-1.8694
47	Q	A	-2.6513
48	F	A	0.0000
49	Q	A	-1.8767
50	G	A	-0.3741
51	Y	A	1.0052
52	V	A	0.0000
53	G	A	-1.8615
54	Q	A	-1.7227
55	R	A	-2.8699
56	K	A	-3.2195
57	G	A	-2.9728
58	R	A	-2.3233
59	S	A	-2.0461
60	Q	A	-2.1493
61	V	A	0.0000
62	S	A	-0.3810
63	Y	A	0.1416
64	Y	A	0.7771
65	P	A	-0.5080
66	A	A	-0.7993
67	E	A	-2.2312
68	N	A	-2.2053
69	S	A	-1.1894
70	Y	A	-0.2335
71	S	A	-1.0840
72	R	A	-1.5953
73	W	A	0.2742
74	S	A	-0.3187
75	G	A	-0.1103
76	L	A	0.3262
77	L	A	0.2270
78	S	A	0.0045
79	P	A	0.6229
80	C	A	0.0000
81	D	A	0.0000
82	A	A	0.0000
83	D	A	1.3807
84	W	A	1.1205
85	L	A	1.1345
86	G	A	0.7216
87	M	A	1.5087
88	L	A	2.5284
89	V	A	2.2777
90	V	A	0.6552
91	K	A	-1.5293
92	K	A	-2.4301
93	A	A	-1.9474
94	K	A	-2.4327
95	G	A	-1.4454
96	S	A	-0.7871
97	D	A	-0.4216
98	M	A	0.6130
99	I	A	0.6589
100	V	A	0.5525
101	P	A	0.0177
102	G	A	0.0335
103	P	A	-0.3940
104	S	A	-1.3769
105	Y	A	0.0000
106	K	A	-2.6699
107	G	A	-1.9501
108	K	A	-1.6230
109	V	A	0.0000
110	F	A	0.0000
111	F	A	0.0000
112	E	A	-0.2537
113	R	A	-0.2034
114	P	A	-0.0089
115	T	A	0.2520
116	F	A	1.0691
117	D	A	-0.9700
118	G	A	0.0455
119	Y	A	-0.0083
120	V	A	0.0000
121	A	A	0.0000
122	W	A	-0.3883
123	G	A	-0.1477
124	C	A	0.0000
125	S	A	-1.2983
126	S	A	-1.3680
127	G	A	-1.4144
128	K	A	-1.4666
129	S	A	0.0000
130	R	A	0.0000
131	T	A	-1.9069
132	E	A	-2.8124
133	S	A	-1.7422
134	G	A	0.0000
135	E	A	-1.2795
136	Y	A	0.0676
137	C	A	-0.6215
138	S	A	-0.7862
139	S	A	-1.1339
140	D	A	-1.5970
141	S	A	-1.1714
142	G	A	-1.1578
143	T	A	-0.8906
144	S	A	-0.7809
145	S	A	-0.0497
146	G	A	0.0877
147	L	A	0.9273
148	L	A	0.0000
149	P	A	-1.4301
150	A	A	0.0000
151	D	A	-2.5647
152	R	A	-1.7349
153	V	A	0.0000
154	L	A	0.0000
155	W	A	0.0000
156	I	A	0.0000
157	G	A	-0.6063
158	D	A	-1.2780
159	V	A	0.0332
160	A	A	0.0651
161	C	A	-0.1249
162	Q	A	-0.9693

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	-0.5297	4.4014
4.5	-0.5936	4.2285
5.0	-0.6674	4.0302
5.5	-0.7383	3.8221
6.0	-0.7934	3.6108
6.5	-0.8228	3.3988
7.0	-0.8286	3.1873
7.5	-0.8212	3.0115
8.0	-0.8076	3.0347
8.5	-0.7879	3.0625
9.0	-0.759	3.0963