Project name: fa74dafc57c365f

Chain sequence(s)	A: MPLPPHPGHPGYINFSYEVLTPLKWYQSMIRQPHPPSHTLQPHHHLPVVPAQQPVAPQQPMMPVPGHHSMTPTQHHQPNIPPSAQQPFQQPFQPQAIPPQSHQPMQPQSPLHPMQPLAPQPPLPPLFSMQPLSPILPELPLEAWPATDKTKREEVD
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 partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:06)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/fa74dafc57c365f/tmp/folded.pdb                (00:03:06)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:54)

• Minimal score value: -4.4907
• Maximal score value: 2.779
• Average score: -0.2418
• Total score value: -37.7277

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	1.2951
2	P	A	0.9167
3	L	A	1.3793
4	P	A	0.2586
5	P	A	-0.5270
6	H	A	-1.2403
7	P	A	-0.9924
8	G	A	-1.3955
9	H	A	-1.3953
10	P	A	-0.7540
11	G	A	-0.4074
12	Y	A	0.5256
13	I	A	2.1350
14	N	A	1.8198
15	F	A	2.7790
16	S	A	1.7784
17	Y	A	1.9083
18	E	A	0.6906
19	V	A	1.9885
20	L	A	1.7853
21	T	A	0.9706
22	P	A	0.8793
23	L	A	1.3882
24	K	A	0.2113
25	W	A	1.4176
26	Y	A	1.9608
27	Q	A	0.4163
28	S	A	0.2323
29	M	A	1.3384
30	I	A	0.9997
31	R	A	-1.4013
32	Q	A	-1.8779
33	P	A	-1.6053
34	H	A	-1.9775
35	P	A	-1.2773
36	P	A	-1.0866
37	S	A	-0.8813
38	H	A	-1.0344
39	T	A	-0.2132
40	L	A	0.4752
41	Q	A	-1.1546
42	P	A	-1.3356
43	H	A	-1.8142
44	H	A	-1.7852
45	H	A	-0.8380
46	L	A	1.2620
47	P	A	1.4645
48	V	A	2.7328
49	V	A	2.4877
50	P	A	0.5818
51	A	A	-0.2576
52	Q	A	-1.3133
53	Q	A	-1.4168
54	P	A	-0.3177
55	V	A	0.8688
56	A	A	0.0415
57	P	A	-0.7410
58	Q	A	-1.5091
59	Q	A	-1.5249
60	P	A	-0.4199
61	M	A	1.1397
62	M	A	1.6479
63	P	A	1.2285
64	V	A	1.6913
65	P	A	0.0596
66	G	A	-0.9486
67	H	A	-1.3861
68	H	A	-1.4508
69	S	A	-0.5933
70	M	A	0.3871
71	T	A	-0.0696
72	P	A	-0.5584
73	T	A	-1.0526
74	Q	A	-2.2439
75	H	A	-2.4944
76	H	A	-2.6686
77	Q	A	-2.3009
78	P	A	-1.3156
79	N	A	-0.9817
80	I	A	0.9384
81	P	A	0.1808
82	P	A	-0.2813
83	S	A	-0.4870
84	A	A	-1.0144
85	Q	A	-1.7239
86	Q	A	-1.6004
87	P	A	-0.6146
88	F	A	0.3714
89	Q	A	-0.8437
90	Q	A	-1.0028
91	P	A	-0.3642
92	F	A	0.4697
93	Q	A	-0.9487
94	P	A	-0.5871
95	Q	A	-0.7905
96	A	A	0.0877
97	I	A	1.2646
98	P	A	0.0812
99	P	A	-0.6213
100	Q	A	-1.6407
101	S	A	-1.7900
102	H	A	-1.9806
103	Q	A	-1.9416
104	P	A	-0.9874
105	M	A	-0.3587
106	Q	A	-1.3948
107	P	A	-1.2709
108	Q	A	-1.4349
109	S	A	-0.8964
110	P	A	-0.2492
111	L	A	0.7992
112	H	A	-0.3491
113	P	A	-0.2090
114	M	A	0.4501
115	Q	A	-0.6123
116	P	A	0.1291
117	L	A	1.0567
118	A	A	0.1191
119	P	A	-0.5491
120	Q	A	-1.0555
121	P	A	-0.6599
122	P	A	-0.0668
123	L	A	1.2340
124	P	A	0.9376
125	P	A	1.2185
126	L	A	2.6225
127	F	A	2.6020
128	S	A	1.2097
129	M	A	1.2661
130	Q	A	-0.2121
131	P	A	0.0670
132	L	A	1.3951
133	S	A	0.9136
134	P	A	1.3582
135	I	A	2.4770
136	L	A	2.0461
137	P	A	0.4840
138	E	A	-0.2976
139	L	A	0.8324
140	P	A	0.2045
141	L	A	0.8593
142	E	A	-0.5608
143	A	A	0.0881
144	W	A	0.8187
145	P	A	-0.2034
146	A	A	-0.5434
147	T	A	-1.3246
148	D	A	-3.3155
149	K	A	-3.7685
150	T	A	-3.4167
151	K	A	-4.1896
152	R	A	-4.4907
153	E	A	-4.1149
154	E	A	-3.1755
155	V	A	-1.0579
156	D	A	-1.8961

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	1.2957	5.5632
4.5	1.2632	5.5632
5.0	1.2255	5.5632
5.5	1.1994	5.5632
6.0	1.2025	5.5632
6.5	1.2352	5.5632
7.0	1.2771	5.5632
7.5	1.312	5.5632
8.0	1.34	5.5632
8.5	1.3662	5.5632
9.0	1.3926	5.5632