Project name: HX175

Chain sequence(s)	A: MPLPPHPGHPGYINFSYEVLTPLKWYQSIRPPYPSYGYEPMGGWLHHQIIPVLSQQHPPTHTLQPHHHIPVVPAQQQPVPQQPMMPVPGQHSMTPIQHHQPNLPPPAQQPYQPQPVQPQPHQPMQPQPPVHPMQPLPPQPPLPPMFPMQPLPPMLPDLTLEAWPSTDKTKREEVD
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]                                                (00:00:06)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:06)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:06)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:06)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:06)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:06)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:16)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/91e61901870079d/tmp/folded.pdb                (00:01:17)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:16)

• Minimal score value: -4.2877
• Maximal score value: 3.1055
• Average score: -0.1838
• Total score value: -32.1692

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	1.2921
2	P	A	0.9018
3	L	A	1.3597
4	P	A	0.2172
5	P	A	-0.6276
6	H	A	-1.4910
7	P	A	-1.0763
8	G	A	-1.4465
9	H	A	-1.5120
10	P	A	-0.8411
11	G	A	-0.4057
12	Y	A	0.4537
13	I	A	2.0577
14	N	A	1.2491
15	F	A	2.4164
16	S	A	1.5219
17	Y	A	1.8068
18	E	A	0.8239
19	V	A	2.1909
20	L	A	2.1075
21	T	A	1.2853
22	P	A	1.2094
23	L	A	1.3664
24	K	A	0.1756
25	W	A	1.5278
26	Y	A	1.3145
27	Q	A	-0.6025
28	S	A	0.1203
29	I	A	1.0463
30	R	A	-0.9359
31	P	A	-0.4948
32	P	A	-0.2608
33	Y	A	0.8101
34	P	A	0.4969
35	S	A	0.6913
36	Y	A	1.1885
37	G	A	0.0975
38	Y	A	0.6082
39	E	A	-1.1210
40	P	A	-0.4396
41	M	A	0.6805
42	G	A	-0.1122
43	G	A	-0.2123
44	W	A	0.9984
45	L	A	0.6986
46	H	A	-0.7592
47	H	A	-0.5963
48	Q	A	-0.0619
49	I	A	2.1195
50	I	A	3.1055
51	P	A	2.4247
52	V	A	3.0652
53	L	A	2.0062
54	S	A	-0.0403
55	Q	A	-1.5107
56	Q	A	-2.2207
57	H	A	-2.1054
58	P	A	-1.4550
59	P	A	-1.0858
60	T	A	-0.7041
61	H	A	-0.8668
62	T	A	-0.1826
63	L	A	0.4277
64	Q	A	-1.1162
65	P	A	-1.3842
66	H	A	-1.7470
67	H	A	-1.6256
68	H	A	-0.6213
69	I	A	1.7349
70	P	A	1.6713
71	V	A	2.8742
72	V	A	2.5565
73	P	A	0.5811
74	A	A	-0.4101
75	Q	A	-1.9394
76	Q	A	-2.1916
77	Q	A	-1.7770
78	P	A	-0.7291
79	V	A	0.4978
80	P	A	-0.5975
81	Q	A	-1.3602
82	Q	A	-1.3021
83	P	A	-0.4156
84	M	A	1.1325
85	M	A	1.6479
86	P	A	1.2208
87	V	A	1.6532
88	P	A	-0.0051
89	G	A	-1.0495
90	Q	A	-1.6003
91	H	A	-1.5640
92	S	A	-0.6422
93	M	A	0.7016
94	T	A	0.5096
95	P	A	0.4571
96	I	A	1.0343
97	Q	A	-1.2149
98	H	A	-1.8938
99	H	A	-2.3479
100	Q	A	-2.3686
101	P	A	-1.4779
102	N	A	-1.2043
103	L	A	0.4609
104	P	A	-0.0230
105	P	A	-0.4428
106	P	A	-0.6733
107	A	A	-1.1006
108	Q	A	-1.7302
109	Q	A	-1.7775
110	P	A	-0.8483
111	Y	A	-0.1162
112	Q	A	-1.2708
113	P	A	-0.8261
114	Q	A	-1.2402
115	P	A	-0.5627
116	V	A	0.4340
117	Q	A	-1.0831
118	P	A	-1.1833
119	Q	A	-1.9831
120	P	A	-1.9362
121	H	A	-1.9935
122	Q	A	-1.9449
123	P	A	-0.9969
124	M	A	-0.3845
125	Q	A	-1.4100
126	P	A	-1.2825
127	Q	A	-1.4035
128	P	A	-0.8622
129	P	A	-0.1686
130	V	A	1.0000
131	H	A	-0.2455
132	P	A	-0.1504
133	M	A	0.4886
134	Q	A	-0.6585
135	P	A	0.0513
136	L	A	0.9018
137	P	A	-0.2088
138	P	A	-0.6996
139	Q	A	-1.1359
140	P	A	-0.7021
141	P	A	-0.0694
142	L	A	1.1573
143	P	A	0.8071
144	P	A	0.9931
145	M	A	2.1243
146	F	A	2.3251
147	P	A	1.0814
148	M	A	1.1666
149	Q	A	-0.2155
150	P	A	0.0507
151	L	A	1.2386
152	P	A	0.6353
153	P	A	0.8889
154	M	A	1.5207
155	L	A	1.6226
156	P	A	0.3310
157	D	A	-0.3692
158	L	A	0.9586
159	T	A	0.3231
160	L	A	1.0178
161	E	A	-0.4884
162	A	A	0.0958
163	W	A	0.7842
164	P	A	-0.3229
165	S	A	-0.8296
166	T	A	-1.4659
167	D	A	-3.3089
168	K	A	-3.6872
169	T	A	-3.1131
170	K	A	-4.2877
171	R	A	-4.2719
172	E	A	-4.0768
173	E	A	-3.0766
174	V	A	-0.7555
175	D	A	-1.6270

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	1.4412	6.6833
4.5	1.4091	6.6833
5.0	1.375	6.6833
5.5	1.3552	6.6833
6.0	1.3636	6.6833
6.5	1.3952	6.6833
7.0	1.4298	6.6833
7.5	1.4554	6.6833
8.0	1.4745	6.6833
8.5	1.4926	6.6833
9.0	1.5116	6.6833