Project name: HY_176_correct

Chain sequence(s)	A: MPLPPHPGHPGYINFSYEVLTPLKWYQSMIRPPYSSYGYEPMGGWLHHQIIPVVSQQHPLTHTLQSHHHIPVVPAQQPRVRQQALMPVPGQQSMTPTQHHQPNLPLPAQQPFQPQPVQPQPHQPMQPQPPVQQPMQPLLPQPPLPPMFPLRPLPPLPDLHLEAWPATDKTKQEEVD
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/b6477324cb27d16/tmp/folded.pdb                (00:01:21)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:58)

• Minimal score value: -4.0267
• Maximal score value: 3.1492
• Average score: -0.1352
• Total score value: -23.7899

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	1.2861
2	P	A	0.9065
3	L	A	1.3618
4	P	A	0.2320
5	P	A	-0.5668
6	H	A	-1.2671
7	P	A	-1.0834
8	G	A	-1.4291
9	H	A	-1.4893
10	P	A	-0.8247
11	G	A	-0.3995
12	Y	A	0.4457
13	I	A	2.1154
14	N	A	1.2462
15	F	A	2.3847
16	S	A	1.1045
17	Y	A	1.7800
18	E	A	0.4197
19	V	A	2.2869
20	L	A	2.4493
21	T	A	1.4686
22	P	A	1.4401
23	L	A	1.8330
24	K	A	1.0248
25	W	A	2.4684
26	Y	A	2.2560
27	Q	A	0.4260
28	S	A	0.6592
29	M	A	1.4593
30	I	A	1.5333
31	R	A	-0.6644
32	P	A	-0.3368
33	P	A	0.0463
34	Y	A	0.8107
35	S	A	0.5382
36	S	A	0.7288
37	Y	A	1.2274
38	G	A	0.1100
39	Y	A	0.6025
40	E	A	-1.0948
41	P	A	-0.4911
42	M	A	0.4420
43	G	A	-0.1541
44	G	A	0.2120
45	W	A	1.4217
46	L	A	1.1035
47	H	A	-0.5640
48	H	A	-0.7175
49	Q	A	-0.2537
50	I	A	2.2179
51	I	A	3.1238
52	P	A	2.4734
53	V	A	3.1492
54	V	A	2.2303
55	S	A	0.1029
56	Q	A	-1.4500
57	Q	A	-1.9384
58	H	A	-1.6484
59	P	A	-0.5724
60	L	A	0.6452
61	T	A	0.1377
62	H	A	-0.4199
63	T	A	0.0404
64	L	A	0.6328
65	Q	A	-1.0139
66	S	A	-1.1705
67	H	A	-1.8470
68	H	A	-1.6555
69	H	A	-0.5694
70	I	A	1.7369
71	P	A	1.6632
72	V	A	2.8570
73	V	A	2.5692
74	P	A	0.6055
75	A	A	-0.2217
76	Q	A	-1.9265
77	Q	A	-2.1881
78	P	A	-1.8015
79	R	A	-2.2992
80	V	A	-0.7706
81	R	A	-2.4519
82	Q	A	-2.2011
83	Q	A	-1.4652
84	A	A	-0.0868
85	L	A	1.8023
86	M	A	1.9594
87	P	A	1.3995
88	V	A	1.7181
89	P	A	0.0071
90	G	A	-1.1240
91	Q	A	-1.7265
92	Q	A	-1.7706
93	S	A	-0.7498
94	M	A	0.3228
95	T	A	-0.0791
96	P	A	-0.5433
97	T	A	-1.0532
98	Q	A	-2.2185
99	H	A	-2.4865
100	H	A	-2.6171
101	Q	A	-2.3421
102	P	A	-1.4362
103	N	A	-0.9274
104	L	A	0.9218
105	P	A	0.8304
106	L	A	1.3345
107	P	A	0.1983
108	A	A	-0.6213
109	Q	A	-1.3134
110	Q	A	-1.5871
111	P	A	-0.5495
112	F	A	0.4618
113	Q	A	-0.9731
114	P	A	-0.6985
115	Q	A	-1.1691
116	P	A	-0.5677
117	V	A	0.4356
118	Q	A	-1.0716
119	P	A	-1.1843
120	Q	A	-1.9807
121	P	A	-1.9323
122	H	A	-1.9876
123	Q	A	-1.9597
124	P	A	-1.0070
125	M	A	-0.4003
126	Q	A	-1.4300
127	P	A	-1.2756
128	Q	A	-1.3890
129	P	A	-0.8892
130	P	A	-0.4073
131	V	A	0.3829
132	Q	A	-0.9470
133	Q	A	-1.2709
134	P	A	-0.8363
135	M	A	-0.0161
136	Q	A	-0.3998
137	P	A	0.5523
138	L	A	1.7528
139	L	A	1.5688
140	P	A	0.1843
141	Q	A	-0.5949
142	P	A	-0.4433
143	P	A	-0.0802
144	L	A	1.1500
145	P	A	0.8173
146	P	A	1.1518
147	M	A	2.1992
148	F	A	2.3689
149	P	A	1.0597
150	L	A	1.3310
151	R	A	-0.6154
152	P	A	-0.1185
153	L	A	1.2287
154	P	A	0.4234
155	P	A	0.3984
156	L	A	1.2693
157	P	A	-0.1541
158	D	A	-0.8458
159	L	A	0.5498
160	H	A	-0.6081
161	L	A	0.5508
162	E	A	-0.8065
163	A	A	-0.0111
164	W	A	0.8330
165	P	A	-0.1951
166	A	A	-0.5414
167	T	A	-1.3220
168	D	A	-3.1622
169	K	A	-3.6019
170	T	A	-3.1339
171	K	A	-4.0267
172	Q	A	-3.6749
173	E	A	-3.7429
174	E	A	-2.9704
175	V	A	-0.7232
176	D	A	-1.6244

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	1.2913	6.355
4.5	1.2561	6.355
5.0	1.2178	6.355
5.5	1.1914	6.355
6.0	1.1901	6.355
6.5	1.2106	6.355
7.0	1.2346	6.355
7.5	1.251	6.355
8.0	1.2616	6.355
8.5	1.2713	6.355
9.0	1.2829	6.355