Project name: a37v afflecto

Chain sequence(s)	A: MPRGSRSRTSRMAPPASRAPQMRAAPRPAPVAQPPAVAPPSAVGSSAAAPRQPGLMAQMATTAAGVAVGSAVGHTLGHAITGGFSGGSNAEPARPDITYQEPQGTQPAQQQQPCLYEIKQFLECAQNQGDIKLCEGFNEVLKQCRLANGLA
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.                                                (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:00)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:05)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/8cd0d6dd884a67e/tmp/folded.pdb                (00:01:05)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:33)

• Minimal score value: -3.2774
• Maximal score value: 2.0629
• Average score: -0.5345
• Total score value: -80.7154

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	0.1895
2	P	A	-0.7554
3	R	A	-2.0925
4	G	A	-1.7287
5	S	A	-2.1108
6	R	A	-3.0500
7	S	A	-2.3719
8	R	A	-2.6724
9	T	A	-2.0215
10	S	A	-1.4575
11	R	A	-2.0364
12	M	A	0.0096
13	A	A	-0.0687
14	P	A	-0.3964
15	P	A	-0.2364
16	A	A	-0.4976
17	S	A	-1.1887
18	R	A	-1.9443
19	A	A	-1.3598
20	P	A	-1.2389
21	Q	A	-1.5582
22	M	A	-0.8690
23	R	A	-1.6860
24	A	A	-1.1311
25	A	A	-0.9188
26	P	A	-1.4889
27	R	A	-2.0501
28	P	A	-1.0572
29	A	A	-0.4858
30	P	A	-0.1417
31	V	A	0.8580
32	A	A	0.4470
33	Q	A	-0.8564
34	P	A	-0.5396
35	P	A	-0.4568
36	A	A	-0.0802
37	V	A	0.0791
38	A	A	-0.1195
39	P	A	-0.3222
40	P	A	-0.1933
41	S	A	0.1602
42	A	A	0.3743
43	V	A	1.3857
44	G	A	0.2369
45	S	A	-0.0057
46	S	A	-0.1740
47	A	A	-0.4904
48	A	A	-0.6525
49	A	A	-0.7685
50	P	A	-1.3431
51	R	A	-2.2536
52	Q	A	-1.4542
53	P	A	-0.6427
54	G	A	-0.1037
55	L	A	1.2312
56	M	A	1.3209
57	A	A	0.4602
58	Q	A	-0.0821
59	M	A	0.6007
60	A	A	0.2276
61	T	A	0.8183
62	T	A	0.6968
63	A	A	0.3709
64	A	A	0.3543
65	G	A	0.2758
66	V	A	1.1841
67	A	A	1.3005
68	V	A	2.0629
69	G	A	0.8236
70	S	A	0.7528
71	A	A	1.3243
72	V	A	1.6262
73	G	A	0.3057
74	H	A	-0.5154
75	T	A	0.1541
76	L	A	0.9855
77	G	A	0.1320
78	H	A	-0.2304
79	A	A	0.6369
80	I	A	1.5884
81	T	A	0.5852
82	G	A	0.1090
83	G	A	0.2384
84	F	A	1.2635
85	S	A	0.1501
86	G	A	-0.6315
87	G	A	-1.2365
88	S	A	-1.6483
89	N	A	-2.4503
90	A	A	-2.0089
91	E	A	-3.2774
92	P	A	-2.4002
93	A	A	-2.2093
94	R	A	-2.6802
95	P	A	-1.7543
96	D	A	-1.7728
97	I	A	0.6543
98	T	A	-0.2224
99	Y	A	-0.2929
100	Q	A	-1.9982
101	E	A	-2.4101
102	P	A	-1.6633
103	Q	A	-2.0309
104	G	A	-1.3771
105	T	A	-1.3034
106	Q	A	-1.4506
107	P	A	-1.6814
108	A	A	-1.7343
109	Q	A	-1.7309
110	Q	A	-1.3075
111	Q	A	-0.9500
112	Q	A	-0.9400
113	P	A	-0.0048
114	C	A	0.2810
115	L	A	0.1041
116	Y	A	0.6917
117	E	A	-0.8122
118	I	A	0.2550
119	K	A	-0.5186
120	Q	A	0.0845
121	F	A	1.8652
122	L	A	1.1673
123	E	A	-0.9058
124	C	A	-0.3098
125	A	A	-1.0224
126	Q	A	-1.5900
127	N	A	-2.3244
128	Q	A	-2.5951
129	G	A	-2.0276
130	D	A	-1.4348
131	I	A	0.6353
132	K	A	-0.6938
133	L	A	0.7843
134	C	A	0.3611
135	E	A	-1.2841
136	G	A	-0.6805
137	F	A	0.6826
138	N	A	-0.8083
139	E	A	-0.8457
140	V	A	0.8873
141	L	A	0.0664
142	K	A	-1.1077
143	Q	A	-0.8415
144	C	A	0.0544
145	R	A	-1.0469
146	L	A	0.4096
147	A	A	-0.0796
148	N	A	-1.1113
149	G	A	-0.3126
150	L	A	0.3639
151	A	A	0.0356

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	0.4586	4.5979
4.5	0.4126	4.5271
5.0	0.351	4.4433
5.5	0.2855	4.3636
6.0	0.2292	4.3071
6.5	0.1916	4.2891
7.0	0.1744	4.3066
7.5	0.1707	4.3438
8.0	0.174	4.389
8.5	0.1812	4.4368
9.0	0.1915	4.485