Project name: f1aba8dea00e967

Chain sequence(s)	A: MTQSPDSLAVSLGDRATMNCNSSQSVLYRSNNKNYLGWYQQKPGQSPKLLIYWASTRDSGVPDRFSGSGSGTDFTLTISSLRAEDVAVYYCQQYYSVPVTFGGGTKVEIK
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 globular. Max 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                                          (00:01:38)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/f1aba8dea00e967/tmp/folded.pdb                (00:01:38)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:21)

• Minimal score value: -2.8862
• Maximal score value: 2.1183
• Average score: -0.6428
• Total score value: -70.7111

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	-0.0707
2	T	A	-0.5236
3	Q	A	0.0000
4	S	A	-1.3736
5	P	A	-1.4224
6	D	A	-2.1771
7	S	A	-1.4487
8	L	A	-0.7872
9	A	A	-0.6700
10	V	A	0.0000
11	S	A	-1.1443
12	L	A	-0.4038
13	G	A	-1.3993
14	D	A	-2.6749
15	R	A	-2.8862
16	A	A	0.0000
17	T	A	-0.6917
18	M	A	0.0000
19	N	A	-1.5573
20	C	A	0.0000
21	N	A	-1.7908
22	S	A	-1.1192
23	S	A	-1.1497
24	Q	A	-1.5082
25	S	A	-0.7821
26	V	A	0.0000
27	L	A	-0.5161
28	Y	A	-0.7232
29	R	A	-2.3350
30	S	A	-1.6290
31	N	A	-1.8696
32	N	A	-2.3008
33	K	A	-1.3073
34	N	A	0.0000
35	Y	A	0.6113
36	L	A	0.0000
37	G	A	0.0000
38	W	A	0.0000
39	Y	A	-0.0109
40	Q	A	0.0000
41	Q	A	-1.3107
42	K	A	-1.7699
43	P	A	-1.1719
44	G	A	-1.4501
45	Q	A	-2.1268
46	S	A	-1.5161
47	P	A	-1.3348
48	K	A	-1.6637
49	L	A	-0.4712
50	L	A	0.0000
51	I	A	0.0000
52	Y	A	0.3512
53	W	A	0.3141
54	A	A	0.0000
55	S	A	-0.4557
56	T	A	-0.4403
57	R	A	-1.4060
58	D	A	-1.1994
59	S	A	-0.8813
60	G	A	-1.0936
61	V	A	0.0000
62	P	A	-1.4194
63	D	A	-2.2080
64	R	A	-1.6549
65	F	A	0.0000
66	S	A	-0.8893
67	G	A	-0.4520
68	S	A	-0.7759
69	G	A	-1.1886
70	S	A	-1.1086
71	G	A	-0.9531
72	T	A	-1.5729
73	D	A	-2.5540
74	F	A	0.0000
75	T	A	-1.0963
76	L	A	0.0000
77	T	A	-0.6920
78	I	A	0.0000
79	S	A	-1.9089
80	S	A	-1.8029
81	L	A	0.0000
82	R	A	-1.5411
83	A	A	-0.9923
84	E	A	-2.0460
85	D	A	0.0000
86	V	A	-0.7987
87	A	A	0.0000
88	V	A	-0.5489
89	Y	A	0.0000
90	Y	A	0.2129
91	C	A	0.0000
92	Q	A	0.0000
93	Q	A	0.9950
94	Y	A	1.5563
95	Y	A	1.3492
96	S	A	1.3085
97	V	A	2.1183
98	P	A	1.6208
99	V	A	2.0608
100	T	A	1.3636
101	F	A	1.3237
102	G	A	0.0000
103	G	A	-0.5607
104	G	A	0.0000
105	T	A	0.0000
106	K	A	-1.4640
107	V	A	0.0000
108	E	A	-1.0623
109	I	A	-0.6064
110	K	A	-1.4354

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 globular. Max score is recommended for pH analysis.

pH	Average A4D Score	Max A4D Score
4.0	-0.579	3.3808
4.5	-0.6348	3.3808
5.0	-0.6973	3.3808
5.5	-0.7574	3.3808
6.0	-0.8063	3.3808
6.5	-0.8389	3.3808
7.0	-0.8573	3.3808
7.5	-0.8668	3.3807
8.0	-0.87	3.3807
8.5	-0.8649	3.3806
9.0	-0.8485	3.3802