Project name: a54adf53596d7f1

Chain sequence(s)	A: MLRGSRSRTSRMAPPASRAPQMRAAPRPAPVAQPPAAAPPSAVGSSAAAPRQPGLMAQMATTAAGVAVGSAVGHTLGHAITGGFSGGSNAEPARPDITYQEPQGTQPAQQQQPCLYEIKQFLECAQNQGDIKLCEGFNEVLKQCRLANGLA
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                                          (00:01:21)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/a54adf53596d7f1/tmp/folded.pdb                (00:01:21)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:49)

• Minimal score value: -2.8765
• Maximal score value: 1.995
• Average score: -0.6634
• Total score value: -100.1743

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	1.3814
2	L	A	0.9313
3	R	A	-1.2456
4	G	A	-1.6003
5	S	A	-1.9182
6	R	A	-2.8765
7	S	A	-2.1800
8	R	A	-2.7781
9	T	A	-1.6189
10	S	A	-1.3338
11	R	A	-1.6768
12	M	A	-0.0010
13	A	A	-0.1359
14	P	A	-0.3228
15	P	A	-0.5014
16	A	A	-0.6477
17	S	A	-1.2094
18	R	A	-2.1795
19	A	A	-1.2070
20	P	A	-1.3262
21	Q	A	-1.5793
22	M	A	-0.4704
23	R	A	-1.7073
24	A	A	-1.0066
25	A	A	-0.8876
26	P	A	-1.4283
27	R	A	-2.0865
28	P	A	-0.9691
29	A	A	-0.2455
30	P	A	0.1610
31	V	A	1.2853
32	A	A	0.1715
33	Q	A	-0.8953
34	P	A	-0.6895
35	P	A	-0.6351
36	A	A	-0.3036
37	A	A	-0.0867
38	A	A	-0.1548
39	P	A	-0.3762
40	P	A	-0.2210
41	S	A	0.0301
42	A	A	0.5936
43	V	A	1.4161
44	G	A	0.2525
45	S	A	-0.1452
46	S	A	-0.1916
47	A	A	-0.1498
48	A	A	-0.3662
49	A	A	-0.7518
50	P	A	-1.4736
51	R	A	-2.6453
52	Q	A	-2.1511
53	P	A	-1.1856
54	G	A	-0.0675
55	L	A	1.5485
56	M	A	1.6098
57	A	A	0.4477
58	Q	A	-0.0176
59	M	A	0.9995
60	A	A	0.5311
61	T	A	-0.0871
62	T	A	0.1527
63	A	A	0.3781
64	A	A	0.4042
65	G	A	0.6923
66	V	A	1.9950
67	A	A	1.5432
68	V	A	1.9221
69	G	A	0.8410
70	S	A	0.4346
71	A	A	0.6422
72	V	A	1.1851
73	G	A	0.0677
74	H	A	-0.4508
75	T	A	0.0814
76	L	A	0.7465
77	G	A	-0.1105
78	H	A	-0.4272
79	A	A	0.4322
80	I	A	1.6364
81	T	A	0.6049
82	G	A	0.1708
83	G	A	0.1847
84	F	A	1.3906
85	S	A	0.2619
86	G	A	-0.4521
87	G	A	-1.1433
88	S	A	-1.3803
89	N	A	-2.0410
90	A	A	-1.6359
91	E	A	-2.5690
92	P	A	-1.8300
93	A	A	-1.8856
94	R	A	-2.4827
95	P	A	-1.4544
96	D	A	-1.2863
97	I	A	0.9316
98	T	A	0.2883
99	Y	A	0.4697
100	Q	A	-1.3968
101	E	A	-2.5610
102	P	A	-2.1621
103	Q	A	-2.4408
104	G	A	-1.7250
105	T	A	-1.3052
106	Q	A	-1.8600
107	P	A	-1.4982
108	A	A	-1.8063
109	Q	A	-2.3184
110	Q	A	-2.5293
111	Q	A	-2.4527
112	Q	A	-1.7122
113	P	A	-1.0883
114	C	A	0.0000
115	L	A	0.0604
116	Y	A	0.9095
117	E	A	0.0157
118	I	A	0.3259
119	K	A	-0.8574
120	Q	A	-0.4110
121	F	A	-0.0194
122	L	A	0.1135
123	E	A	-2.3689
124	C	A	-1.4222
125	A	A	-1.2185
126	Q	A	-2.2063
127	N	A	-2.6272
128	Q	A	-2.2091
129	G	A	-1.4967
130	D	A	-0.9540
131	I	A	0.3117
132	K	A	-1.1432
133	L	A	0.2565
134	C	A	0.0000
135	E	A	-1.9768
136	G	A	-1.1740
137	F	A	-0.4763
138	N	A	-1.4887
139	E	A	-2.7036
140	V	A	-0.7171
141	L	A	-1.1511
142	K	A	-2.2687
143	Q	A	-1.9997
144	C	A	-1.0943
145	R	A	-1.7068
146	L	A	-0.3437
147	A	A	-0.7413
148	N	A	-1.3569
149	G	A	-0.6375
150	L	A	-0.1799
151	A	A	-0.2941

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	0.1217	3.6884
4.5	0.0782	3.6884
5.0	0.022	3.6884
5.5	-0.0351	3.6884
6.0	-0.0799	3.6884
6.5	-0.1017	3.6884
7.0	-0.0994	3.6884
7.5	-0.0819	3.6884
8.0	-0.0572	3.6884
8.5	-0.0288	3.6884
9.0	0.0027	3.6884