Project name: design6

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

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                                          (00:01:33)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/db14aef56aa7665/tmp/folded.pdb                (00:01:33)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:04)

• Minimal score value: -3.2546
• Maximal score value: 2.015
• Average score: -0.6878
• Total score value: -99.0413

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	1.0314
2	Y	A	1.2811
3	S	A	0.0730
4	E	A	-1.1945
5	K	A	-0.4901
6	I	A	-0.1242
7	C	A	-0.9743
8	Q	A	-1.3097
9	I	A	0.0000
10	D	A	-2.6730
11	R	A	-2.8173
12	L	A	0.0000
13	I	A	-0.2912
14	H	A	0.0000
15	F	A	0.0000
16	S	A	0.0000
17	S	A	-0.9270
18	W	A	0.0000
19	L	A	0.0000
20	R	A	-3.2546
21	N	A	-2.9443
22	H	A	-2.4624
23	S	A	-2.0827
24	Q	A	-2.5998
25	F	A	0.0000
26	Q	A	-2.0087
27	G	A	-0.5342
28	Y	A	0.3869
29	V	A	0.0000
30	G	A	-1.6866
31	Q	A	-1.6651
32	R	A	-2.4970
33	G	A	-2.3947
34	G	A	-2.6124
35	R	A	-2.2314
36	S	A	-1.8749
37	Q	A	-1.9909
38	V	A	-1.2281
39	S	A	-0.9165
40	R	A	-0.7903
41	Y	A	-0.2802
42	P	A	-0.6883
43	A	A	-0.9110
44	E	A	-2.0450
45	N	A	0.0000
46	S	A	-0.9226
47	Y	A	-0.4148
48	S	A	-1.3569
49	R	A	-2.0781
50	S	A	-1.0215
51	S	A	-1.0701
52	G	A	-0.6007
53	L	A	-0.1830
54	L	A	0.1242
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	-0.1747
61	W	A	0.2618
62	L	A	0.5234
63	G	A	-0.3495
64	G	A	-0.4939
65	P	A	-0.1234
66	V	A	0.2311
67	V	A	0.0000
68	K	A	-2.4622
69	K	A	-3.0441
70	A	A	-2.2168
71	K	A	-2.6242
72	G	A	-1.4990
73	S	A	-0.8858
74	D	A	-0.8045
75	M	A	0.4401
76	I	A	0.2757
77	V	A	0.4125
78	P	A	-0.3736
79	G	A	-0.4810
80	P	A	0.0000
81	S	A	-1.4217
82	Y	A	0.0000
83	K	A	-2.5668
84	G	A	-1.8869
85	K	A	-1.5544
86	V	A	0.0000
87	F	A	0.0000
88	F	A	0.0000
89	W	A	0.0000
90	R	A	0.0668
91	P	A	0.0192
92	T	A	0.3595
93	F	A	1.0485
94	D	A	-0.9020
95	G	A	-0.4862
96	Y	A	-0.4901
97	V	A	0.0000
98	G	A	0.0000
99	W	A	0.0000
100	G	A	-1.0739
101	C	A	0.0000
102	S	A	-1.4386
103	S	A	-1.5174
104	G	A	-1.2032
105	K	A	-1.1412
106	S	A	0.0000
107	R	A	0.0000
108	T	A	-1.7820
109	E	A	-2.8281
110	S	A	-1.6900
111	G	A	0.0000
112	E	A	-1.2537
113	L	A	0.1128
114	C	A	-0.3712
115	S	A	-0.6039
116	S	A	-0.8129
117	D	A	-1.1120
118	S	A	-0.9348
119	G	A	-0.8543
120	L	A	0.0000
121	S	A	-0.6703
122	S	A	-0.2460
123	G	A	-0.0996
124	L	A	0.5031
125	L	A	0.0000
126	P	A	-1.1233
127	A	A	0.0000
128	D	A	-2.1915
129	R	A	-1.5519
130	V	A	0.0000
131	L	A	0.0000
132	E	A	0.0000
133	I	A	0.0000
134	G	A	-0.4630
135	D	A	-0.7613
136	V	A	0.0554
137	A	A	-0.0427
138	C	A	-0.3798
139	Q	A	-1.0145
140	P	A	-0.4238
141	M	A	0.7439
142	T	A	0.6203
143	P	A	0.9468
144	I	A	2.0150

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	-0.6041	4.3388
4.5	-0.6637	4.1586
5.0	-0.733	3.9657
5.5	-0.8006	3.9657
6.0	-0.8545	3.9657
6.5	-0.8842	3.9657
7.0	-0.8903	3.9657
7.5	-0.8817	3.9657
8.0	-0.865	3.9657
8.5	-0.8415	3.9657
9.0	-0.81	3.9657