Project name: 3542b5672d2b421

Chain sequence(s)	H: EVQLVQSGGGVVQPGKSLRLSCKASGYSFSDYGMSWVRQAPGKGLEWVASVIPGEGKGYYADSVKGRFTISRDNSKNTLYLQMNSLRAEDTAVYYCVRSLDDGGGMDYWGQGTLVTVSSGG; L: SETTLTQSPATLSLSPGERATLSCHASSEVKFGAANWYQQKPGQAPRPLIYQGSSLASGIPDRFSGSGSGTDFTLTISRLEPEDFAVYYCMAVDDNTGLFSFGQGTKVEVKSGLVP
Selected Chain(s)	H,L
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 all 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.  (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:46)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/3542b5672d2b421/tmp/folded.pdb                (00:03:46)
[INFO]       Main:     Simulation completed successfully.                                          (00:06:11)

• Minimal score value: -3.2887
• Maximal score value: 2.1313
• Average score: -0.669
• Total score value: -157.8869

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	E	H	-2.0880
2	V	H	-1.2498
3	Q	H	-1.4671
4	L	H	0.0000
5	V	H	0.6331
6	Q	H	0.0000
7	S	H	-0.5008
9	G	H	-0.7804
10	G	H	0.0756
11	G	H	0.6311
12	V	H	1.5311
13	V	H	-0.3141
14	Q	H	-1.8433
15	P	H	-2.1316
16	G	H	-2.1358
17	K	H	-2.5662
18	S	H	-1.8576
19	L	H	-1.0971
20	R	H	-1.8604
21	L	H	0.0000
22	S	H	-0.6880
23	C	H	0.0000
24	K	H	-1.6139
25	A	H	0.0000
26	S	H	-1.2409
27	G	H	-1.2764
28	Y	H	-0.8656
29	S	H	-0.6990
30	F	H	0.0000
37	S	H	-1.3133
38	D	H	-1.7307
39	Y	H	-1.0015
40	G	H	-0.7394
41	M	H	0.0000
42	S	H	0.0000
43	W	H	0.0000
44	V	H	0.0000
45	R	H	0.0000
46	Q	H	-0.3190
47	A	H	-0.6644
48	P	H	-0.5662
49	G	H	-1.1713
50	K	H	-1.4927
51	G	H	0.0000
52	L	H	0.0000
53	E	H	-0.7921
54	W	H	0.0000
55	V	H	0.0000
56	A	H	0.0000
57	S	H	0.2761
58	V	H	0.0000
59	I	H	-0.3073
60	P	H	-1.2469
61	G	H	-1.7809
65	E	H	-2.4934
66	G	H	-1.8481
67	K	H	-1.6767
68	G	H	-0.4740
69	Y	H	0.7085
70	Y	H	-0.1962
71	A	H	0.0000
72	D	H	-2.2083
73	S	H	-1.7352
74	V	H	0.0000
75	K	H	-2.3742
76	G	H	-1.6282
77	R	H	-1.2817
78	F	H	0.0000
79	T	H	-0.8510
80	I	H	0.0000
81	S	H	-0.6472
82	R	H	-1.2591
83	D	H	-2.0043
84	N	H	-1.9345
85	S	H	-1.7110
86	K	H	-2.7034
87	N	H	-2.2425
88	T	H	0.0000
89	L	H	0.0000
90	Y	H	-0.7679
91	L	H	0.0000
92	Q	H	-1.1248
93	M	H	0.0000
94	N	H	-1.6851
95	S	H	-1.7250
96	L	H	0.0000
97	R	H	-2.5237
98	A	H	-1.8712
99	E	H	-2.2610
100	D	H	0.0000
101	T	H	-0.2826
102	A	H	0.0000
103	V	H	0.5603
104	Y	H	0.0000
105	Y	H	0.0000
106	C	H	0.0000
107	V	H	0.0000
108	R	H	0.0000
109	S	H	0.0000
110	L	H	-0.6572
111	D	H	-1.9878
112	D	H	-1.7462
133	G	H	-1.2377
134	G	H	-0.6884
135	G	H	0.0000
136	M	H	0.0000
137	D	H	-0.3259
138	Y	H	-0.0671
139	W	H	-0.2746
140	G	H	0.0000
141	Q	H	-1.1710
142	G	H	-0.3001
143	T	H	0.4251
144	L	H	1.4835
145	V	H	0.0000
146	T	H	0.4145
147	V	H	0.0000
148	S	H	-0.8454
149	S	H	-0.7761
150	G	H	-1.3405
151	G	H	-1.5459
1	S	L	-0.4330
2	T	L	-0.5675
3	T	L	-0.3999
4	L	L	0.0000
5	T	L	-0.8833
6	Q	L	-0.7050
7	S	L	-0.6124
8	P	L	-0.3358
9	A	L	-0.4656
10	T	L	-0.4302
11	L	L	0.0054
12	S	L	-0.0779
13	L	L	-0.3764
14	S	L	-0.5634
15	P	L	-1.7302
16	G	L	-2.5631
17	E	L	-2.9969
18	R	L	-3.1658
19	A	L	0.0000
20	T	L	-0.6620
21	L	L	0.0000
22	S	L	-0.7360
23	C	L	0.0000
24	H	L	-1.6787
25	A	L	-1.3398
26	S	L	-1.0483
27	S	L	-1.3840
28	E	L	-2.5520
29	V	L	0.0000
37	K	L	-1.3163
38	F	L	0.8867
39	G	L	0.0000
40	A	L	-0.1265
41	A	L	0.0000
42	N	L	0.0000
43	W	L	0.0000
44	Y	L	0.0000
45	Q	L	0.0000
46	Q	L	0.0000
47	K	L	-1.4912
48	P	L	-1.0051
49	G	L	-1.4705
50	Q	L	-2.0247
51	A	L	-1.3403
52	P	L	0.0000
53	R	L	-1.1681
54	P	L	-0.3913
55	L	L	0.0000
56	I	L	0.0000
57	Y	L	0.0261
58	Q	L	-0.3582
59	G	L	0.0000
60	S	L	-0.3716
69	S	L	-0.0269
70	L	L	-0.0372
71	A	L	-0.0418
72	S	L	-0.3015
73	G	L	-0.6251
74	I	L	-0.5014
75	P	L	-1.0382
76	D	L	-1.9136
77	R	L	-1.8826
78	F	L	0.0000
79	S	L	-0.6615
80	G	L	-0.3227
81	S	L	-0.8325
82	G	L	-1.1436
83	S	L	-1.0710
84	G	L	-1.5595
87	T	L	-2.1000
88	D	L	-2.4952
89	F	L	0.0000
90	T	L	-0.7637
91	L	L	0.0000
92	T	L	-0.7834
93	I	L	0.0000
94	S	L	-2.5643
95	R	L	-3.2887
96	L	L	0.0000
97	E	L	-2.4342
98	P	L	-1.3339
99	E	L	-2.1987
100	D	L	0.0000
101	F	L	-0.5197
102	A	L	0.0000
103	V	L	-0.4387
104	Y	L	0.0000
105	Y	L	0.0000
106	C	L	0.0000
107	M	L	0.0000
108	A	L	0.0000
109	V	L	-0.3564
110	D	L	0.0000
111	D	L	-2.8037
112	N	L	-2.1865
134	T	L	-1.1965
135	G	L	-1.0752
136	L	L	-0.0631
137	F	L	0.3168
138	S	L	0.1394
139	F	L	-0.1563
140	G	L	0.0000
141	Q	L	-1.6156
142	G	L	-0.9682
143	T	L	0.0000
144	K	L	-0.9733
145	V	L	0.0000
146	E	L	0.0520
147	V	L	0.9550
148	K	L	0.2545
149	S	L	0.1482
150	G	L	0.5624
151	L	L	1.8907
152	V	L	2.1313
153	P	L	0.9270

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	-0.549	2.974
4.5	-0.6002	2.974
5.0	-0.6599	2.974
5.5	-0.7182	2.974
6.0	-0.7641	2.974
6.5	-0.7896	2.974
7.0	-0.7954	2.974
7.5	-0.7888	2.9741
8.0	-0.7751	3.0752
8.5	-0.7548	3.267
9.0	-0.7265	3.4556