Project name: CHAP122

Chain sequence(s)	A: MGSSHHHHHHDYDIPTTENLYFQGHMINTSSYTGLSYPWGQCTWFVYNRGKEVGVSFGEYMGNGGQWMNAPGYQTTHTPTEHSALSFSPRQAGADPTYGHIAFVEQVRSDGSILISESNVKGLGVISYRTFNAETAKQFTYVIGK
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:45)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/17fffc879d03ce5/tmp/folded.pdb                (00:01:45)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:38)

• Minimal score value: -3.3503
• Maximal score value: 1.42
• Average score: -0.6126
• Total score value: -88.8321

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	M	A	0.7476
2	G	A	-0.2496
3	S	A	-0.6804
4	S	A	-1.2165
5	H	A	-2.1150
6	H	A	-2.4753
7	H	A	-2.7013
8	H	A	-2.9307
9	H	A	-2.7525
10	H	A	-2.6264
11	D	A	-2.2908
12	Y	A	-0.2984
13	D	A	-0.8857
14	I	A	1.2301
15	P	A	0.4513
16	T	A	0.1104
17	T	A	0.2369
18	E	A	-0.4906
19	N	A	-0.2558
20	L	A	0.7266
21	Y	A	0.7088
22	F	A	0.0005
23	Q	A	-0.7725
24	G	A	-0.5057
25	H	A	-0.6370
26	M	A	0.1637
27	I	A	-0.4188
28	N	A	-1.0555
29	T	A	-0.4861
30	S	A	-0.6325
31	S	A	-0.5052
32	Y	A	-0.5441
33	T	A	0.1586
34	G	A	0.2314
35	L	A	1.0699
36	S	A	0.4997
37	Y	A	0.0000
38	P	A	0.2912
39	W	A	1.1401
40	G	A	0.0000
41	Q	A	0.2912
42	C	A	0.0000
43	T	A	0.0000
44	W	A	0.0000
45	F	A	0.0000
46	V	A	0.0000
47	Y	A	0.0000
48	N	A	0.0000
49	R	A	-1.2669
50	G	A	0.0000
51	K	A	-2.2612
52	E	A	-2.1657
53	V	A	-0.9679
54	G	A	-1.4231
55	V	A	-1.2098
56	S	A	-1.3496
57	F	A	0.0000
58	G	A	-0.3958
59	E	A	0.0196
60	Y	A	0.9526
61	M	A	0.0000
62	G	A	-0.5437
63	N	A	-0.4437
64	G	A	0.0000
65	G	A	-1.0353
66	Q	A	-1.5855
67	W	A	0.0000
68	M	A	-0.9960
69	N	A	-1.8536
70	A	A	0.0000
71	P	A	-0.8990
72	G	A	-0.9575
73	Y	A	-1.0415
74	Q	A	-1.4379
75	T	A	-0.8488
76	T	A	-1.0191
77	H	A	-1.8914
78	T	A	-1.4363
79	P	A	-1.3306
80	T	A	-1.0082
81	E	A	-1.9053
82	H	A	-1.0767
83	S	A	0.0000
84	A	A	0.0000
85	L	A	0.0000
86	S	A	0.0000
87	F	A	0.0000
88	S	A	-0.9555
89	P	A	-1.4585
90	R	A	-2.4830
91	Q	A	-1.6268
92	A	A	-0.9514
93	G	A	-1.2773
94	A	A	0.0000
95	D	A	-1.2905
96	P	A	-1.3016
97	T	A	-0.2767
98	Y	A	0.2035
99	G	A	0.0000
100	H	A	0.0000
101	I	A	0.0000
102	A	A	0.0000
103	F	A	0.0000
104	V	A	0.0000
105	E	A	0.0000
106	Q	A	-0.8384
107	V	A	-0.7277
108	R	A	-1.2962
109	S	A	-1.1720
110	D	A	-2.1677
111	G	A	-1.8336
112	S	A	-1.6794
113	I	A	0.0000
114	L	A	0.0000
115	I	A	0.0000
116	S	A	0.0000
117	E	A	0.0000
118	S	A	0.0000
119	N	A	0.2577
120	V	A	0.6850
121	K	A	-0.6497
122	G	A	0.1718
123	L	A	1.4200
124	G	A	0.9089
125	V	A	0.7908
126	I	A	0.7479
127	S	A	0.2998
128	Y	A	0.2734
129	R	A	-0.1998
130	T	A	-0.3483
131	F	A	-0.9919
132	N	A	-2.3160
133	A	A	-2.5012
134	E	A	-2.9789
135	T	A	-2.1822
136	A	A	0.0000
137	K	A	-3.3503
138	Q	A	-2.6739
139	F	A	0.0000
140	T	A	-0.8468
141	Y	A	0.0000
142	V	A	0.0000
143	I	A	-0.4554
144	G	A	-1.0210
145	K	A	-1.8929

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	-0.5947	4.6118
4.5	-0.6407	4.6118
5.0	-0.6914	4.6118
5.5	-0.7319	4.6118
6.0	-0.7472	4.6118
6.5	-0.7346	4.6118
7.0	-0.7091	4.6118
7.5	-0.6851	4.6118
8.0	-0.6644	4.6118
8.5	-0.6433	4.6118
9.0	-0.6186	4.6117