Project name: design6 [mutate: IT144A]

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	IT144A
Energy difference between WT (input) and mutated protein (by FoldX)	0.397396 kcal/mol

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]       FoldX:    Building mutant model                                                       (00:00:51)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:53)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/32f86a315c9ee72/tmp/folded.pdb                (00:00:53)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:24)

• Minimal score value: -3.2592
• Maximal score value: 1.2788
• Average score: -0.6848
• Total score value: -98.6157

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	1.0304
2	Y	A	1.2788
3	S	A	0.0711
4	E	A	-1.1965
5	K	A	-0.4903
6	I	A	-0.1245
7	C	A	-0.9823
8	Q	A	-1.2977
9	I	A	0.0000
10	D	A	-2.6725
11	R	A	-2.8124
12	L	A	0.0000
13	I	A	-0.2876
14	H	A	0.0000
15	F	A	0.0000
16	S	A	0.0000
17	S	A	-0.9326
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	0.1239
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	0.1045
61	W	A	0.3508
62	L	A	0.5738
63	G	A	-0.2566
64	G	A	-0.3592
65	P	A	0.2313
66	V	A	0.9905
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	0.0657
91	P	A	0.0199
92	T	A	0.3633
93	F	A	1.0533
94	D	A	-0.8929
95	G	A	-0.2544
96	Y	A	-0.1762
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	0.4619
142	T	A	0.1190
143	P	A	-0.0589
144	T	A	-0.0684	mutated: IT144A

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	-0.5966	4.3198
4.5	-0.6561	4.1368
5.0	-0.7252	3.9362
5.5	-0.7932	3.7294
6.0	-0.8485	3.5206
6.5	-0.8811	3.3116
7.0	-0.8909	3.1039
7.5	-0.8862	2.9006
8.0	-0.8734	2.7101
8.5	-0.8535	2.5842
9.0	-0.8253	2.5842