Project name: 8f16c20fe11c101

Chain sequence(s)	C: EVQLLESGGGLVQPGGSLRLSCAASGFTFSSYGMSWVRQAPGKGLEWVSDISSSGGSTYYADSVKGRFTISRDNSKNTLYLQMNSLRAEDTAVYYCAKRIPGNGAMDYWGQGTLVTVSS; D: DIQMTQSPSSLSASVGDRVTITCRASQSIDSALAWYQQKPGKAPKLLIYDASNLESGVPSRFSGSGSGTDFTLTISSLQPEDFATYYCQQYYSYPYTFGQGTKVEIK
Selected Chain(s)	C,D
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.  (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:28)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/8f16c20fe11c101/tmp/folded.pdb                (00:02:28)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:27)

• Minimal score value: -2.7319
• Maximal score value: 1.3938
• Average score: -0.6208
• Total score value: -140.293

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	C	-1.9983
2	V	C	-0.8940
3	Q	C	-1.1258
4	L	C	0.0000
5	L	C	0.1661
6	E	C	0.0000
7	S	C	-0.4517
8	G	C	-0.8239
9	G	C	0.0380
10	G	C	0.5809
11	L	C	1.3113
12	V	C	0.0000
13	Q	C	-1.4007
14	P	C	-1.6373
15	G	C	-1.4363
16	G	C	-1.0321
17	S	C	-1.3717
18	L	C	-1.1093
19	R	C	-2.1695
20	L	C	0.0000
21	S	C	-0.5578
22	C	C	0.0000
23	A	C	-0.3286
24	A	C	0.0000
25	S	C	-0.7862
26	G	C	-1.1424
27	F	C	-0.4616
28	T	C	-0.1860
29	F	C	0.0000
30	S	C	-0.7971
31	S	C	-0.2704
32	Y	C	-0.0155
33	G	C	-0.2355
34	M	C	0.0000
35	S	C	0.0000
36	W	C	0.0000
37	V	C	0.0000
38	R	C	0.0000
39	Q	C	-0.6724
40	A	C	-1.0517
41	P	C	-0.8403
42	G	C	-1.4480
43	K	C	-2.3839
44	G	C	-1.6331
45	L	C	0.0000
46	E	C	-1.0946
47	W	C	0.0000
48	V	C	0.0000
49	S	C	0.0000
50	D	C	0.0000
51	I	C	0.0000
52	S	C	-0.4007
53	S	C	-0.5074
54	S	C	-0.7170
55	G	C	-0.7993
56	G	C	-0.7736
57	S	C	-0.3592
58	T	C	0.2147
59	Y	C	0.6607
60	Y	C	-0.3606
61	A	C	0.0000
62	D	C	-2.5205
63	S	C	-1.7098
64	V	C	0.0000
65	K	C	-2.4681
66	G	C	-1.7576
67	R	C	-1.5297
68	F	C	0.0000
69	T	C	-0.7494
70	I	C	0.0000
71	S	C	-0.4805
72	R	C	-1.0768
73	D	C	-1.6011
74	N	C	-1.7496
75	S	C	-1.6090
76	K	C	-2.3941
77	N	C	-1.7629
78	T	C	-1.1024
79	L	C	0.0000
80	Y	C	-0.5476
81	L	C	0.0000
82	Q	C	-1.2873
83	M	C	0.0000
84	N	C	-1.6018
85	S	C	-1.3282
86	L	C	0.0000
87	R	C	-2.2436
88	A	C	-1.7025
89	E	C	-2.2057
90	D	C	0.0000
91	T	C	-0.4068
92	A	C	0.0000
93	V	C	0.6602
94	Y	C	0.0000
95	Y	C	0.0000
96	C	C	0.0000
97	A	C	0.0000
98	K	C	0.0000
99	R	C	0.0000
100	I	C	0.1094
101	P	C	-0.3799
102	G	C	-0.5879
103	N	C	-0.3657
104	G	C	0.0000
105	A	C	0.0000
106	M	C	0.0000
107	D	C	-0.0446
108	Y	C	0.4977
109	W	C	-0.2251
110	G	C	0.0000
111	Q	C	-1.4186
112	G	C	0.0000
113	T	C	0.3966
114	L	C	1.3938
115	V	C	0.0000
116	T	C	0.2646
117	V	C	0.0000
118	S	C	-0.7008
119	S	C	-0.5126
1	D	D	-2.2801
2	I	D	-1.4005
3	Q	D	-2.2168
4	M	D	0.0000
5	T	D	-1.4233
6	Q	D	0.0000
7	S	D	-0.7818
8	P	D	-0.6184
9	S	D	-1.0143
10	S	D	-1.1881
11	L	D	-0.8956
12	S	D	-1.0753
13	A	D	0.0000
14	S	D	-0.8406
15	V	D	-0.0534
16	G	D	-0.9118
17	D	D	-1.7449
18	R	D	-2.3507
19	V	D	0.0000
20	T	D	-0.6482
21	I	D	0.0000
22	T	D	-0.8270
23	C	D	0.0000
24	R	D	-2.7319
25	A	D	0.0000
26	S	D	-1.9145
27	Q	D	-2.2505
28	S	D	-1.4868
29	I	D	0.0000
30	D	D	-1.7568
31	S	D	-1.1193
32	A	D	-0.4491
33	L	D	0.0000
34	A	D	0.0000
35	W	D	0.0000
36	Y	D	0.0000
37	Q	D	0.0000
38	Q	D	0.0000
39	K	D	-1.6045
40	P	D	-1.0916
41	G	D	-1.6735
42	K	D	-2.5673
43	A	D	-1.5479
44	P	D	0.0000
45	K	D	-1.3169
46	L	D	0.0000
47	L	D	0.0000
48	I	D	0.0000
49	Y	D	-0.4398
50	D	D	-1.0636
51	A	D	0.0000
52	S	D	-0.9180
53	N	D	-1.0658
54	L	D	-0.2814
55	E	D	-0.6403
56	S	D	-0.6097
57	G	D	-0.6028
58	V	D	0.0000
59	P	D	-0.4389
60	S	D	-0.4728
61	R	D	-0.7609
62	F	D	0.0000
63	S	D	-0.5060
64	G	D	-0.5281
65	S	D	-0.8550
66	G	D	-1.2281
67	S	D	-1.4571
68	G	D	-1.6454
69	T	D	-1.9020
70	D	D	-2.1411
71	F	D	0.0000
72	T	D	-0.7261
73	L	D	0.0000
74	T	D	-0.6173
75	I	D	0.0000
76	S	D	-1.3475
77	S	D	-1.2197
78	L	D	0.0000
79	Q	D	-0.8685
80	P	D	-1.0616
81	E	D	-1.6600
82	D	D	0.0000
83	F	D	-0.4398
84	A	D	0.0000
85	T	D	0.0000
86	Y	D	0.0000
87	Y	D	0.0000
88	C	D	0.0000
89	Q	D	0.0000
90	Q	D	0.0000
91	Y	D	0.0000
92	Y	D	0.5864
93	S	D	0.3122
94	Y	D	0.3304
95	P	D	-0.2487
96	Y	D	0.0000
97	T	D	-0.5917
98	F	D	-0.4813
99	G	D	0.0000
100	Q	D	-1.8930
101	G	D	0.0000
102	T	D	0.0000
103	K	D	-2.0970
104	V	D	0.0000
105	E	D	-1.4880
106	I	D	-0.8101
107	K	D	-1.5838

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	-0.6487	2.0769
4.5	-0.6875	2.0769
5.0	-0.7312	2.0769
5.5	-0.7726	2.0769
6.0	-0.8039	2.0769
6.5	-0.8192	2.0769
7.0	-0.8193	2.0769
7.5	-0.8096	2.0769
8.0	-0.7942	2.0769
8.5	-0.7732	2.0769
9.0	-0.7456	2.0769