Project name: 4f73b0c5b006f46

Chain sequence(s)	A: PLPPHPGHPGYINFSYEVLTPLKWYQSIRPPYPSYGYEPMGGWLHHQIIPVLSQQHPPTHTLQPHHHIPVVPAQQPVIPQQPMMPVPGQHSMTPIQHHQPNLPPPAQQPYQPQPVQPQPHQPMQPQPPVHPMQPLPPQPPLPPMFPMQPLPPMLPDLTLEAWPSTDKTKREEVD
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]                                                (00:00:13)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:13)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:13)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:13)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:13)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:13)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:13)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/4f73b0c5b006f46/tmp/folded.pdb                (00:01:13)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:47)

• Minimal score value: -4.1937
• Maximal score value: 3.1008
• Average score: -0.1689
• Total score value: -29.3919

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	0.3972
2	L	A	1.0857
3	P	A	0.0882
4	P	A	-0.5948
5	H	A	-1.4593
6	P	A	-1.1205
7	G	A	-1.2002
8	H	A	-1.4114
9	P	A	-0.7463
10	G	A	-0.4577
11	Y	A	0.4227
12	I	A	2.0618
13	N	A	1.0035
14	F	A	2.3269
15	S	A	1.0450
16	Y	A	1.6840
17	E	A	0.2917
18	V	A	1.9574
19	L	A	1.5734
20	T	A	0.8129
21	P	A	0.9187
22	L	A	1.1123
23	K	A	-0.0992
24	W	A	1.4255
25	Y	A	1.0025
26	Q	A	-0.8044
27	S	A	0.0293
28	I	A	0.7628
29	R	A	-0.9637
30	P	A	-0.4848
31	P	A	-0.2339
32	Y	A	0.8286
33	P	A	0.5149
34	S	A	0.7223
35	Y	A	1.1879
36	G	A	0.0898
37	Y	A	0.6073
38	E	A	-1.0784
39	P	A	-0.5350
40	M	A	0.6177
41	G	A	-0.2517
42	G	A	-0.2673
43	W	A	0.8003
44	L	A	0.2004
45	H	A	-1.0260
46	H	A	-0.7400
47	Q	A	-0.1221
48	I	A	2.1347
49	I	A	3.1008
50	P	A	2.4298
51	V	A	3.0942
52	L	A	2.2634
53	S	A	0.0508
54	Q	A	-1.5123
55	Q	A	-2.3663
56	H	A	-2.0209
57	P	A	-1.2966
58	P	A	-0.9012
59	T	A	-0.6980
60	H	A	-0.9178
61	T	A	-0.1900
62	L	A	0.4625
63	Q	A	-1.1420
64	P	A	-1.3323
65	H	A	-1.7575
66	H	A	-1.6453
67	H	A	-0.6471
68	I	A	1.7308
69	P	A	1.6854
70	V	A	2.8724
71	V	A	2.5403
72	P	A	0.5981
73	A	A	-0.2760
74	Q	A	-1.2677
75	Q	A	-1.1486
76	P	A	0.2786
77	V	A	1.8130
78	I	A	2.0053
79	P	A	0.2081
80	Q	A	-0.9615
81	Q	A	-1.2332
82	P	A	-0.4134
83	M	A	1.1263
84	M	A	1.6482
85	P	A	1.2246
86	V	A	1.6678
87	P	A	0.0047
88	G	A	-1.0469
89	Q	A	-1.6250
90	H	A	-1.5539
91	S	A	-0.6565
92	M	A	0.6662
93	T	A	0.5168
94	P	A	0.4728
95	I	A	1.0129
96	Q	A	-1.2391
97	H	A	-1.8952
98	H	A	-2.3942
99	Q	A	-2.3795
100	P	A	-1.4215
101	N	A	-1.2221
102	L	A	0.4505
103	P	A	-0.0449
104	P	A	-0.4461
105	P	A	-0.6904
106	A	A	-1.1113
107	Q	A	-1.7239
108	Q	A	-1.7497
109	P	A	-0.8580
110	Y	A	-0.1969
111	Q	A	-1.3009
112	P	A	-0.8597
113	Q	A	-1.2653
114	P	A	-0.5759
115	V	A	0.4089
116	Q	A	-1.0937
117	P	A	-1.1787
118	Q	A	-1.9804
119	P	A	-1.9415
120	H	A	-1.9957
121	Q	A	-1.9610
122	P	A	-0.9975
123	M	A	-0.3736
124	Q	A	-1.4049
125	P	A	-1.2825
126	Q	A	-1.4061
127	P	A	-0.8759
128	P	A	-0.1607
129	V	A	1.0036
130	H	A	-0.2485
131	P	A	-0.1478
132	M	A	0.4890
133	Q	A	-0.6551
134	P	A	0.0536
135	L	A	0.9033
136	P	A	-0.2026
137	P	A	-0.7053
138	Q	A	-1.1406
139	P	A	-0.7092
140	P	A	-0.0679
141	L	A	1.1573
142	P	A	0.8087
143	P	A	0.9920
144	M	A	2.1152
145	F	A	2.3198
146	P	A	1.0785
147	M	A	1.1497
148	Q	A	-0.2123
149	P	A	0.0534
150	L	A	1.2387
151	P	A	0.6384
152	P	A	0.8932
153	M	A	1.5106
154	L	A	1.6157
155	P	A	0.3326
156	D	A	-0.3401
157	L	A	0.9634
158	T	A	0.2695
159	L	A	1.0127
160	E	A	-0.4882
161	A	A	0.0671
162	W	A	0.7675
163	P	A	-0.3316
164	S	A	-0.8460
165	T	A	-1.4861
166	D	A	-3.0953
167	K	A	-3.4448
168	T	A	-3.0322
169	K	A	-4.1937
170	R	A	-4.0504
171	E	A	-3.8778
172	E	A	-2.9753
173	V	A	-0.7360
174	D	A	-1.6437

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	1.4764	6.6815
4.5	1.442	6.6815
5.0	1.4061	6.6815
5.5	1.3851	6.6815
6.0	1.3922	6.6815
6.5	1.4226	6.6815
7.0	1.4566	6.6815
7.5	1.4817	6.6815
8.0	1.4995	6.6815
8.5	1.5158	6.6815
9.0	1.5342	6.6815