Project name: 7f5c6ce5f1d4b73

Chain sequence(s)	A: MPVLTPLKWYQSIRPPYPSYGYEPMGGWLHHQIIPVLSQQHPPTHTLQPHHHIPVVPAQQQPVPQQPMMPVPGQHSMTPIQHHQPNLPPPAQQPYQPQPVQPQPHQPMQPQPPVHPMQPLPPQPPLPPMFPMQPLPPMLPDLTLEAWPSTDKTKREEVD
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[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                                          (00:01:03)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/7f5c6ce5f1d4b73/tmp/folded.pdb                (00:01:03)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:38)

• Minimal score value: -4.23
• Maximal score value: 3.0856
• Average score: -0.1957
• Total score value: -31.1201

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	1.5852
2	P	A	1.5317
3	V	A	2.4455
4	L	A	2.6159
5	T	A	1.4417
6	P	A	1.0687
7	L	A	1.2886
8	K	A	0.2724
9	W	A	1.5090
10	Y	A	1.3897
11	Q	A	-0.5775
12	S	A	0.0571
13	I	A	0.9401
14	R	A	-0.5249
15	P	A	-0.4305
16	P	A	-0.1521
17	Y	A	0.9007
18	P	A	0.5223
19	S	A	0.7163
20	Y	A	1.2219
21	G	A	0.0885
22	Y	A	0.6152
23	E	A	-1.0166
24	P	A	-0.4000
25	M	A	0.7615
26	G	A	0.0251
27	G	A	0.2647
28	W	A	1.1754
29	L	A	1.2491
30	H	A	-0.4916
31	H	A	-0.5467
32	Q	A	0.1030
33	I	A	2.3054
34	I	A	3.0856
35	P	A	2.4308
36	V	A	3.0819
37	L	A	1.9940
38	S	A	-0.0591
39	Q	A	-1.4998
40	Q	A	-2.2278
41	H	A	-2.1343
42	P	A	-1.4288
43	P	A	-1.0536
44	T	A	-0.8849
45	H	A	-0.8068
46	T	A	-0.1498
47	L	A	0.5412
48	Q	A	-0.9588
49	P	A	-1.3536
50	H	A	-1.8003
51	H	A	-1.6613
52	H	A	-0.6123
53	I	A	1.7612
54	P	A	1.6946
55	V	A	2.8636
56	V	A	2.5361
57	P	A	0.5696
58	A	A	-0.4154
59	Q	A	-1.9430
60	Q	A	-2.1870
61	Q	A	-1.7847
62	P	A	-0.7340
63	V	A	0.4781
64	P	A	-0.6064
65	Q	A	-1.3577
66	Q	A	-1.2704
67	P	A	-0.4161
68	M	A	1.1443
69	M	A	1.6396
70	P	A	1.0834
71	V	A	1.6119
72	P	A	-0.0061
73	G	A	-1.0104
74	Q	A	-1.5586
75	H	A	-1.5707
76	S	A	-0.6512
77	M	A	0.7067
78	T	A	0.5360
79	P	A	0.4615
80	I	A	1.0357
81	Q	A	-1.2413
82	H	A	-1.8907
83	H	A	-2.3628
84	Q	A	-2.3356
85	P	A	-1.5051
86	N	A	-1.1680
87	L	A	0.4359
88	P	A	-0.0556
89	P	A	-0.4651
90	P	A	-0.6771
91	A	A	-1.0910
92	Q	A	-1.7169
93	Q	A	-1.7468
94	P	A	-0.8533
95	Y	A	-0.1857
96	Q	A	-1.2726
97	P	A	-0.8573
98	Q	A	-1.2439
99	P	A	-0.5669
100	V	A	0.4228
101	Q	A	-1.0656
102	P	A	-1.1684
103	Q	A	-1.9672
104	P	A	-1.9233
105	H	A	-1.9868
106	Q	A	-1.9476
107	P	A	-0.9839
108	M	A	-0.3473
109	Q	A	-1.3941
110	P	A	-1.2790
111	Q	A	-1.4161
112	P	A	-0.8757
113	P	A	-0.1497
114	V	A	1.0092
115	H	A	-0.2550
116	P	A	-0.1537
117	M	A	0.4808
118	Q	A	-0.6563
119	P	A	0.0521
120	L	A	0.9062
121	P	A	-0.1937
122	P	A	-0.7057
123	Q	A	-1.1333
124	P	A	-0.7022
125	P	A	-0.0603
126	L	A	1.1571
127	P	A	0.7959
128	P	A	0.9771
129	M	A	2.1185
130	F	A	2.3221
131	P	A	1.0824
132	M	A	1.1402
133	Q	A	-0.2195
134	P	A	0.0526
135	L	A	1.2368
136	P	A	0.6417
137	P	A	0.8985
138	M	A	1.5147
139	L	A	1.6219
140	P	A	0.3466
141	D	A	-0.3472
142	L	A	0.9254
143	T	A	0.2995
144	L	A	0.9950
145	E	A	-0.4876
146	A	A	0.0745
147	W	A	0.7973
148	P	A	-0.3202
149	S	A	-0.8313
150	T	A	-1.4729
151	D	A	-3.0252
152	K	A	-3.4753
153	T	A	-3.0803
154	K	A	-4.2300
155	R	A	-4.1376
156	E	A	-3.8364
157	E	A	-3.0805
158	V	A	-0.7241
159	D	A	-1.6239

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	1.4316	6.6513
4.5	1.3962	6.6513
5.0	1.3598	6.6513
5.5	1.3382	6.6513
6.0	1.3457	6.6513
6.5	1.3791	6.6513
7.0	1.4171	6.6513
7.5	1.4449	6.6513
8.0	1.4644	6.6513
8.5	1.482	6.6513
9.0	1.5017	6.6513