Project name: 8cf8f05caca1552

Chain sequence(s)	A: MAAATASLSSTLLAPCSSKQPQPQQQHQHQQLKCKSFSGLRPLKLNISSNNSSSSLSMSSARRSMTCRAELSPSLVISLSTGLSLFLGRFVFFNFQRENMAKQVPEQNGMSHFEAGDTRAKEYVSLLKSNDPVGFNIVDVLAWGSIGHIVAYYILATASNGYDPSFF
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.                                                (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:11)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/8cf8f05caca1552/tmp/folded.pdb                (00:01:11)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:43)

• Minimal score value: -3.2608
• Maximal score value: 3.5186
• Average score: -0.017
• Total score value: -2.8397

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	1.0940
2	A	A	0.6108
3	A	A	0.3346
4	A	A	0.0840
5	T	A	0.1070
6	A	A	0.3007
7	S	A	0.4960
8	L	A	1.3047
9	S	A	0.3737
10	S	A	0.3472
11	T	A	0.9204
12	L	A	2.2152
13	L	A	2.2573
14	A	A	1.2664
15	P	A	0.3893
16	C	A	0.4731
17	S	A	-0.3751
18	S	A	-1.2171
19	K	A	-2.4813
20	Q	A	-2.4522
21	P	A	-1.9020
22	Q	A	-2.1102
23	P	A	-1.8253
24	Q	A	-2.5714
25	Q	A	-2.9306
26	Q	A	-2.9513
27	H	A	-2.9709
28	Q	A	-3.0431
29	H	A	-2.6793
30	Q	A	-2.5633
31	Q	A	-1.8550
32	L	A	-0.3060
33	K	A	-1.6197
34	C	A	-0.4694
35	K	A	-1.1902
36	S	A	-0.2394
37	F	A	1.4785
38	S	A	0.3148
39	G	A	0.2334
40	L	A	0.8387
41	R	A	-1.1825
42	P	A	-0.2553
43	L	A	0.5859
44	K	A	-0.6171
45	L	A	1.0417
46	N	A	0.0685
47	I	A	1.3150
48	S	A	0.1882
49	S	A	-0.8806
50	N	A	-1.8803
51	N	A	-2.1235
52	S	A	-1.3450
53	S	A	-0.7135
54	S	A	-0.2672
55	S	A	0.4400
56	L	A	1.5417
57	S	A	0.8717
58	M	A	1.2175
59	S	A	0.1086
60	S	A	-0.8706
61	A	A	-1.5228
62	R	A	-2.7271
63	R	A	-2.5423
64	S	A	-1.1243
65	M	A	-0.0285
66	T	A	-0.1435
67	C	A	-0.1299
68	R	A	-1.7599
69	A	A	-1.4399
70	E	A	-2.0926
71	L	A	-0.3935
72	S	A	-0.0916
73	P	A	0.4021
74	S	A	0.7793
75	L	A	1.9798
76	V	A	1.8727
77	I	A	1.5463
78	S	A	1.3073
79	L	A	2.3734
80	S	A	1.9612
81	T	A	1.8092
82	G	A	1.6996
83	L	A	2.8285
84	S	A	2.1696
85	L	A	2.3457
86	F	A	3.0970
87	L	A	2.8171
88	G	A	2.0087
89	R	A	2.0709
90	F	A	3.2599
91	V	A	2.7595
92	F	A	1.9203
93	F	A	0.7983
94	N	A	-0.5851
95	F	A	0.2583
96	Q	A	-1.7659
97	R	A	-2.8938
98	E	A	-3.2608
99	N	A	-2.4923
100	M	A	-1.0977
101	A	A	-1.7408
102	K	A	-2.5606
103	Q	A	-1.5477
104	V	A	0.0244
105	P	A	-1.3278
106	E	A	-2.5000
107	Q	A	-2.6073
108	N	A	-2.4236
109	G	A	-1.6142
110	M	A	-0.4491
111	S	A	-0.6775
112	H	A	-1.0450
113	F	A	0.2626
114	E	A	-1.4537
115	A	A	-1.2138
116	G	A	-1.7737
117	D	A	-2.8787
118	T	A	-2.0664
119	R	A	-3.2440
120	A	A	-2.2868
121	K	A	-2.9027
122	E	A	-1.7378
123	Y	A	0.7222
124	V	A	0.9204
125	S	A	0.8349
126	L	A	1.8772
127	L	A	1.3382
128	K	A	-1.1962
129	S	A	-1.2802
130	N	A	-2.2746
131	D	A	-2.1418
132	P	A	-0.9858
133	V	A	-0.0749
134	G	A	-0.6759
135	F	A	0.4330
136	N	A	1.6043
137	I	A	3.5186
138	V	A	3.2216
139	D	A	1.6948
140	V	A	2.4874
141	L	A	3.0426
142	A	A	1.9505
143	W	A	1.8515
144	G	A	1.5512
145	S	A	1.2740
146	I	A	2.1298
147	G	A	0.0000
148	H	A	1.4035
149	I	A	2.6747
150	V	A	2.9502
151	A	A	0.0000
152	Y	A	3.1360
153	Y	A	3.1668
154	I	A	2.6829
155	L	A	1.8538
156	A	A	1.0103
157	T	A	0.7698
158	A	A	0.4989
159	S	A	-0.2745
160	N	A	-1.2117
161	G	A	-0.9805
162	Y	A	-0.3147
163	D	A	-1.3305
164	P	A	0.0114
165	S	A	0.8824
166	F	A	2.4874
167	F	A	2.7821

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	0.3176	6.4318
4.5	0.2765	6.4318
5.0	0.2288	6.4318
5.5	0.188	6.4318
6.0	0.1651	6.4318
6.5	0.1636	6.4318
7.0	0.1812	6.4318
7.5	0.212	6.4318
8.0	0.2502	6.4318
8.5	0.2936	6.4318
9.0	0.3421	6.4318