Project name: d70fe8e0ed067fa

Chain sequence(s)	A: MIIIRLASIILLVSWTAPAFAQTACPAGVAPGSPQCGPDSGTSRDDIPTPPPRPTGEWIKTWGAIAGSDSTGEAGTAAGELSEDKAKDIAIRRCSVNGASACKINLVYRNQCAALVSTQSDSFYQGSATKERAIDLAIGNCKKSRSGECKVLYSGCSDPIFKKY
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 partially or entirely disordered. Average 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                                          (00:02:34)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/d70fe8e0ed067fa/tmp/folded.pdb                (00:02:34)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:31)

• Minimal score value: -3.5885
• Maximal score value: 4.6694
• Average score: -0.612
• Total score value: -100.3705

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	2.8020
2	I	A	3.4939
3	I	A	3.8492
4	I	A	3.4463
5	R	A	1.6596
6	L	A	3.0867
7	A	A	3.0074
8	S	A	2.8983
9	I	A	4.1690
10	I	A	4.6694
11	L	A	4.5835
12	L	A	4.5771
13	V	A	4.2747
14	S	A	2.7837
15	W	A	2.4646
16	T	A	1.0418
17	A	A	0.4670
18	P	A	0.4589
19	A	A	0.7441
20	F	A	1.5916
21	A	A	0.3956
22	Q	A	-0.6751
23	T	A	-0.6276
24	A	A	-0.7863
25	C	A	-0.6422
26	P	A	-0.2513
27	A	A	-0.0499
28	G	A	-0.2649
29	V	A	-0.1358
30	A	A	-0.2639
31	P	A	-0.7159
32	G	A	-0.7832
33	S	A	-0.7493
34	P	A	-0.9306
35	Q	A	-1.6062
36	C	A	-1.1574
37	G	A	-1.3654
38	P	A	-1.5527
39	D	A	-2.6505
40	S	A	-1.6753
41	G	A	-2.0011
42	T	A	-1.9994
43	S	A	-2.3474
44	R	A	-3.2680
45	D	A	-3.1778
46	D	A	-2.3934
47	I	A	-0.0908
48	P	A	-0.5033
49	T	A	-0.5291
50	P	A	-0.5409
51	P	A	-1.0677
52	P	A	-1.4158
53	R	A	-2.2236
54	P	A	-1.4402
55	T	A	-1.1014
56	G	A	-0.9899
57	E	A	-0.4436
58	W	A	0.6834
59	I	A	0.6442
60	K	A	-1.2478
61	T	A	0.0000
62	W	A	-1.8111
63	G	A	0.0000
64	A	A	0.0000
65	I	A	0.0000
66	A	A	0.0000
67	G	A	0.0000
68	S	A	0.0000
69	D	A	-2.4509
70	S	A	-1.3179
71	T	A	-1.3013
72	G	A	-1.6262
73	E	A	-1.3628
74	A	A	-0.8624
75	G	A	0.0000
76	T	A	-0.5456
77	A	A	0.0000
78	A	A	-0.7260
79	G	A	-0.8117
80	E	A	-1.0946
81	L	A	0.3719
82	S	A	-1.4065
83	E	A	-2.5082
84	D	A	-3.2928
85	K	A	-3.0761
86	A	A	0.0000
87	K	A	-2.8171
88	D	A	-3.1176
89	I	A	-2.1728
90	A	A	0.0000
91	I	A	-1.4864
92	R	A	-2.4513
93	R	A	-2.3412
94	C	A	0.0000
95	S	A	-1.0644
96	V	A	-0.0868
97	N	A	-1.2554
98	G	A	-0.6737
99	A	A	0.0000
100	S	A	-0.4379
101	A	A	-0.8293
102	C	A	-1.3578
103	K	A	-1.2269
104	I	A	-0.2992
105	N	A	-0.3842
106	L	A	0.1804
107	V	A	-0.1391
108	Y	A	0.0000
109	R	A	-2.4078
110	N	A	-2.4410
111	Q	A	-1.9638
112	C	A	0.0000
113	A	A	0.0000
114	A	A	0.0000
115	L	A	0.0000
116	V	A	0.0000
117	S	A	-0.8920
118	T	A	-2.1810
119	Q	A	-2.2014
120	S	A	-1.7808
121	D	A	-1.8818
122	S	A	-1.0193
123	F	A	-0.1946
124	Y	A	0.2249
125	Q	A	-0.6124
126	G	A	-0.5894
127	S	A	0.0000
128	A	A	-1.3509
129	T	A	-1.6025
130	K	A	-2.4674
131	E	A	-3.4090
132	R	A	-3.3969
133	A	A	0.0000
134	I	A	-1.5609
135	D	A	-2.6764
136	L	A	-1.4330
137	A	A	0.0000
138	I	A	-1.5405
139	G	A	-1.6098
140	N	A	-2.3131
141	C	A	0.0000
142	K	A	-3.5885
143	K	A	-3.4480
144	S	A	-2.7126
145	R	A	-3.5258
146	S	A	-2.4986
147	G	A	-2.6113
148	E	A	-3.0226
149	C	A	-2.1622
150	K	A	-1.4946
151	V	A	0.4321
152	L	A	1.4187
153	Y	A	0.8369
154	S	A	0.0863
155	G	A	-0.5418
156	C	A	-0.9209
157	S	A	0.0000
158	D	A	-2.0812
159	P	A	-0.7010
160	I	A	0.9346
161	F	A	0.5037
162	K	A	-0.9140
163	K	A	-1.4464
164	Y	A	0.0431

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 partially or entirely disordered. Average score is recommended for pH analysis.

pH	Average A4D Score	Max A4D Score
4.0	-0.0743	5.8583
4.5	-0.1542	5.8583
5.0	-0.2464	5.8583
5.5	-0.3363	5.8583
6.0	-0.4088	5.8583
6.5	-0.4511	5.8583
7.0	-0.4634	5.8583
7.5	-0.4561	5.8583
8.0	-0.437	5.8583
8.5	-0.4058	5.8583
9.0	-0.3587	5.8583