Project name: 3f4084afee1b2c6

Chain sequence(s)	A: PLPPHPGHPGYINFSYEVLTPLKWYQSIRPPYPSYGYEPMGGWLHHQIIPVLSQQHPPTHTLQPHHHIPVVPAQQPVIPQQPMMPVPGQHSMTPIQHHQPNLPPPAQQPYQPQPVQPQPHQPMQPQPPVHPMQPLPPQPPLPPMFP
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                                          (00:00:50)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/3f4084afee1b2c6/tmp/folded.pdb                (00:00:50)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:19)

• Minimal score value: -2.3065
• Maximal score value: 3.0923
• Average score: -0.0506
• Total score value: -7.3871

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	P	A	0.3960
2	L	A	1.0918
3	P	A	0.0899
4	P	A	-0.5548
5	H	A	-1.4147
6	P	A	-1.0613
7	G	A	-1.3220
8	H	A	-1.2553
9	P	A	-0.6512
10	G	A	-0.3546
11	Y	A	0.5920
12	I	A	1.9937
13	N	A	1.0527
14	F	A	2.1936
15	S	A	1.2388
16	Y	A	1.4345
17	E	A	0.2497
18	V	A	1.1690
19	L	A	1.5173
20	T	A	0.6733
21	P	A	0.8476
22	L	A	1.3803
23	K	A	-0.0068
24	W	A	1.2074
25	Y	A	1.2327
26	Q	A	-0.6657
27	S	A	-0.1229
28	I	A	0.5366
29	R	A	-0.9178
30	P	A	-0.6469
31	P	A	-0.2377
32	Y	A	0.8710
33	P	A	0.5169
34	S	A	0.7229
35	Y	A	1.2658
36	G	A	0.1552
37	Y	A	0.6299
38	E	A	-1.0207
39	P	A	-0.5245
40	M	A	0.4060
41	G	A	-0.1261
42	G	A	0.2943
43	W	A	1.3709
44	L	A	0.9619
45	H	A	-0.5843
46	H	A	-0.5264
47	Q	A	-0.1679
48	I	A	2.1276
49	I	A	3.0923
50	P	A	2.4732
51	V	A	3.0512
52	L	A	2.0056
53	S	A	-0.0234
54	Q	A	-1.4838
55	Q	A	-2.2044
56	H	A	-2.1201
57	P	A	-1.4481
58	P	A	-1.0056
59	T	A	-0.7238
60	H	A	-0.9131
61	T	A	-0.1018
62	L	A	0.5246
63	Q	A	-1.0742
64	P	A	-1.3522
65	H	A	-1.7803
66	H	A	-1.6497
67	H	A	-0.6245
68	I	A	1.7272
69	P	A	1.6575
70	V	A	2.8527
71	V	A	2.5458
72	P	A	0.6008
73	A	A	-0.2955
74	Q	A	-1.3492
75	Q	A	-1.1912
76	P	A	0.2586
77	V	A	1.8836
78	I	A	2.0435
79	P	A	0.1946
80	Q	A	-1.0457
81	Q	A	-1.2779
82	P	A	-0.4107
83	M	A	1.1384
84	M	A	1.6394
85	P	A	1.2213
86	V	A	1.6468
87	P	A	0.0422
88	G	A	-1.0719
89	Q	A	-1.6309
90	H	A	-1.5547
91	S	A	-0.6405
92	M	A	0.6617
93	T	A	0.4858
94	P	A	0.4706
95	I	A	1.0400
96	Q	A	-1.1910
97	H	A	-1.8388
98	H	A	-2.3065
99	Q	A	-2.2804
100	P	A	-1.3556
101	N	A	-1.1157
102	L	A	0.4898
103	P	A	-0.0253
104	P	A	-0.4582
105	P	A	-0.7021
106	A	A	-1.1042
107	Q	A	-1.7244
108	Q	A	-1.7359
109	P	A	-0.8701
110	Y	A	-0.1658
111	Q	A	-1.2716
112	P	A	-0.8815
113	Q	A	-1.2437
114	P	A	-0.5759
115	V	A	0.4492
116	Q	A	-1.0518
117	P	A	-1.1880
118	Q	A	-1.9585
119	P	A	-1.9180
120	H	A	-1.9868
121	Q	A	-1.9248
122	P	A	-0.9876
123	M	A	-0.3505
124	Q	A	-1.3845
125	P	A	-1.2783
126	Q	A	-1.4115
127	P	A	-0.8553
128	P	A	-0.1528
129	V	A	1.0098
130	H	A	-0.2468
131	P	A	-0.1590
132	M	A	0.4870
133	Q	A	-0.6569
134	P	A	0.0470
135	L	A	0.9093
136	P	A	-0.1920
137	P	A	-0.7089
138	Q	A	-1.1328
139	P	A	-0.6997
140	P	A	-0.0499
141	L	A	1.1568
142	P	A	0.7836
143	P	A	0.9762
144	M	A	1.9643
145	F	A	2.2291
146	P	A	0.9100

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	1.5702	6.4191
4.5	1.5636	6.4191
5.0	1.5617	6.4191
5.5	1.5777	6.4191
6.0	1.621	6.4191
6.5	1.6816	6.4191
7.0	1.7357	6.4191
7.5	1.7718	6.4191
8.0	1.7947	6.4191
8.5	1.8115	6.4191
9.0	1.8256	6.4191