Project name: design6 [mutate: IN144A, FY93A, MG1A]

Chain sequence(s)	A: MYSEKICQIDRLIHFSSWLRNHSQFQGYVGQRGGRSQVSRYPAENSYSRSSGLLSPLQADWLGGPVVKKAKGSDMIVPGPSYKGKVFFWRPTFDGYVGWGCSSGKSRTESGELCSSDSGLSSGLLPADRVLEIGDVACQPMTPI
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
pH calculations	Yes
alphaCutter usage	No
Dynamic mode	No
Automated mutations	No
Mutated residues	MG1A,FY93A,IN144A
Energy difference between WT (input) and mutated protein (by FoldX)	0.424151 kcal/mol

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 A 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]       FoldX:    Building mutant model                                                       (00:00:51)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:05)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/509dcb3b36ffbc8/tmp/folded.pdb                (00:01:05)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:36)

• Minimal score value: -3.2592
• Maximal score value: 0.9939
• Average score: -0.7468
• Total score value: -107.5373

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	G	A	-0.5562	mutated: MG1A
2	Y	A	0.4643
3	S	A	-0.4680
4	E	A	-1.8379
5	K	A	-1.1386
6	I	A	-0.4542
7	C	A	-1.0696
8	Q	A	-1.3947
9	I	A	0.0000
10	D	A	-2.7104
11	R	A	-2.8408
12	L	A	0.0000
13	I	A	-0.3218
14	H	A	0.0000
15	F	A	0.0000
16	S	A	0.0000
17	S	A	-0.9311
18	W	A	0.0000
19	L	A	0.0000
20	R	A	-3.2592
21	N	A	-2.9424
22	H	A	-2.3651
23	S	A	-2.0722
24	Q	A	-2.5932
25	F	A	0.0000
26	Q	A	-2.0233
27	G	A	-0.5880
28	Y	A	0.3569
29	V	A	0.0000
30	G	A	-1.6766
31	Q	A	-1.6445
32	R	A	-2.4861
33	G	A	-2.3941
34	G	A	-2.6092
35	R	A	-2.2322
36	S	A	-1.8806
37	Q	A	-1.9990
38	V	A	-1.2374
39	S	A	-0.9262
40	R	A	-0.8001
41	Y	A	-0.2863
42	P	A	-0.6909
43	A	A	-0.9135
44	E	A	-2.0463
45	N	A	0.0000
46	S	A	-0.9239
47	Y	A	-0.4216
48	S	A	-1.3618
49	R	A	-2.0816
50	S	A	-1.0264
51	S	A	-1.0729
52	G	A	-0.6023
53	L	A	-0.1864
54	L	A	0.1254
55	S	A	0.0000
56	P	A	0.0000
57	L	A	0.0000
58	Q	A	0.0000
59	A	A	0.0000
60	D	A	0.1152
61	W	A	0.3166
62	L	A	0.3796
63	G	A	-0.2461
64	G	A	-0.3525
65	P	A	0.2347
66	V	A	0.9939
67	V	A	0.0000
68	K	A	-1.5625
69	K	A	-2.6223
70	A	A	-2.0200
71	K	A	-2.5247
72	G	A	-1.4994
73	S	A	-0.8862
74	D	A	-0.8055
75	M	A	0.4382
76	I	A	0.2713
77	V	A	0.4093
78	P	A	-0.3662
79	G	A	-0.4828
80	P	A	0.0000
81	S	A	-1.3984
82	Y	A	0.0000
83	K	A	-2.5304
84	G	A	-1.8817
85	K	A	-1.5476
86	V	A	0.0000
87	F	A	0.0000
88	F	A	0.0000
89	W	A	0.0000
90	R	A	0.0656
91	P	A	-0.1192
92	T	A	0.0589
93	Y	A	0.4274	mutated: FY93A
94	D	A	-1.1937
95	G	A	-0.4359
96	Y	A	-0.2765
97	V	A	0.0000
98	G	A	0.0000
99	W	A	0.0000
100	G	A	-1.0682
101	C	A	0.0000
102	S	A	-1.4129
103	S	A	-1.4772
104	G	A	-1.1816
105	K	A	-1.1363
106	S	A	0.0000
107	R	A	0.0000
108	T	A	-1.7435
109	E	A	-2.7394
110	S	A	-1.6499
111	G	A	0.0000
112	E	A	-1.2400
113	L	A	0.1248
114	C	A	-0.3577
115	S	A	-0.6089
116	S	A	-0.8111
117	D	A	-1.1097
118	S	A	-0.9363
119	G	A	-0.8535
120	L	A	0.0000
121	S	A	-0.6638
122	S	A	-0.2423
123	G	A	-0.1020
124	L	A	0.5129
125	L	A	0.0000
126	P	A	-1.1120
127	A	A	0.0000
128	D	A	-2.2045
129	R	A	-1.5507
130	V	A	0.0000
131	L	A	0.0000
132	E	A	0.0000
133	I	A	0.0000
134	G	A	-0.4641
135	D	A	-0.7610
136	V	A	0.0549
137	A	A	-0.0441
138	C	A	-0.3794
139	Q	A	-1.0143
140	P	A	-0.4238
141	M	A	0.2992
142	T	A	-0.1703
143	P	A	-0.6392
144	N	A	-1.2705	mutated: IN144A

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	-0.6946	2.4476
4.5	-0.7529	2.4476
5.0	-0.8206	2.4476
5.5	-0.8871	2.4476
6.0	-0.9406	2.4476
6.5	-0.9714	2.4476
7.0	-0.9794	2.4476
7.5	-0.9729	2.4476
8.0	-0.958	2.4476
8.5	-0.936	2.4476
9.0	-0.9057	2.4476