Project name: p2l afflecto

Chain sequence(s)	A: MLRGSRSRTSRMAPPASRAPQMRAAPRPAPVAQPPAAAPPSAVGSSAAAPRQPGLMAQMATTAAGVAVGSAVGHTLGHAITGGFSGGSNAEPARPDITYQEPQGTQPAQQQQPCLYEIKQFLECAQNQGDIKLCEGFNEVLKQCRLANGLA
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                                          (00:01:02)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/e9acd5e72b9d065/tmp/folded.pdb                (00:01:02)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:28)

• Minimal score value: -2.8027
• Maximal score value: 2.4743
• Average score: -0.5687
• Total score value: -85.8723

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	1.2814
2	L	A	1.1235
3	R	A	-1.2042
4	G	A	-0.9706
5	S	A	-1.4153
6	R	A	-2.8027
7	S	A	-2.2275
8	R	A	-2.7057
9	T	A	-1.7186
10	S	A	-1.4117
11	R	A	-1.3541
12	M	A	0.2162
13	A	A	-0.1162
14	P	A	-0.6625
15	P	A	-0.7111
16	A	A	-0.9584
17	S	A	-1.3174
18	R	A	-2.1484
19	A	A	-1.2198
20	P	A	-1.0423
21	Q	A	-1.4339
22	M	A	-0.7582
23	R	A	-2.0633
24	A	A	-1.3241
25	A	A	-1.2355
26	P	A	-1.6166
27	R	A	-2.3566
28	P	A	-1.2043
29	A	A	-0.4597
30	P	A	0.0896
31	V	A	1.3050
32	A	A	0.1634
33	Q	A	-0.9300
34	P	A	-0.7227
35	P	A	-0.6723
36	A	A	-0.3930
37	A	A	-0.3964
38	A	A	-0.3884
39	P	A	-0.1641
40	P	A	-0.0009
41	S	A	0.0069
42	A	A	0.5330
43	V	A	1.3266
44	G	A	0.1173
45	S	A	-0.0897
46	S	A	-0.4308
47	A	A	-0.0899
48	A	A	-0.3642
49	A	A	-0.8589
50	P	A	-1.5821
51	R	A	-2.5223
52	Q	A	-2.1983
53	P	A	-1.2960
54	G	A	-0.3631
55	L	A	0.9648
56	M	A	1.5149
57	A	A	0.5203
58	Q	A	-0.1148
59	M	A	1.0909
60	A	A	0.7031
61	T	A	0.2694
62	T	A	-0.1003
63	A	A	0.1518
64	A	A	0.4157
65	G	A	0.8129
66	V	A	2.2502
67	A	A	2.0092
68	V	A	2.4743
69	G	A	1.0301
70	S	A	0.4945
71	A	A	1.0272
72	V	A	2.1062
73	G	A	1.5939
74	H	A	0.5508
75	T	A	0.8446
76	L	A	1.3085
77	G	A	0.0923
78	H	A	-0.5512
79	A	A	0.4373
80	I	A	1.4414
81	T	A	0.6203
82	G	A	-0.1364
83	G	A	0.1758
84	F	A	1.3287
85	S	A	0.3187
86	G	A	-0.3308
87	G	A	-1.2027
88	S	A	-1.4407
89	N	A	-2.2034
90	A	A	-1.7106
91	E	A	-2.7049
92	P	A	-2.4607
93	A	A	-2.1593
94	R	A	-2.7058
95	P	A	-1.7051
96	D	A	-1.8946
97	I	A	0.0126
98	T	A	0.3290
99	Y	A	0.4381
100	Q	A	-1.6668
101	E	A	-2.4321
102	P	A	-2.2413
103	Q	A	-2.5793
104	G	A	-2.0526
105	T	A	-1.8821
106	Q	A	-2.1575
107	P	A	-1.6730
108	A	A	-1.5003
109	Q	A	-2.3490
110	Q	A	-2.6635
111	Q	A	-2.2630
112	Q	A	-1.6410
113	P	A	-0.8827
114	C	A	0.5435
115	L	A	1.5032
116	Y	A	0.7292
117	E	A	-0.7070
118	I	A	0.6080
119	K	A	-1.0534
120	Q	A	-0.7172
121	F	A	1.1688
122	L	A	0.2783
123	E	A	-1.1963
124	C	A	-0.6649
125	A	A	-0.8217
126	Q	A	-2.0100
127	N	A	-2.7076
128	Q	A	-2.5960
129	G	A	-2.0974
130	D	A	-1.9748
131	I	A	-0.8171
132	K	A	-1.0221
133	L	A	0.5198
134	C	A	0.8486
135	E	A	-0.1017
136	G	A	0.2558
137	F	A	0.9319
138	N	A	-1.3261
139	E	A	-1.4542
140	V	A	1.0008
141	L	A	0.6729
142	K	A	-1.5334
143	Q	A	-0.9160
144	C	A	-1.1858
145	R	A	-2.0148
146	L	A	-0.4520
147	A	A	-0.5396
148	N	A	-1.1223
149	G	A	-0.5863
150	L	A	0.7776
151	A	A	-0.2761

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	0.3911	4.1275
4.5	0.348	4.0395
5.0	0.2925	3.9081
5.5	0.2349	3.7548
6.0	0.1877	3.7085
6.5	0.1599	3.7085
7.0	0.1527	3.7085
7.5	0.1593	3.7085
8.0	0.1733	3.7085
8.5	0.1921	3.7085
9.0	0.2152	3.7085