Project name: 69775730a8d2da4

Chain sequence(s)	H: EVQLVESGGGLVQPGGSLRLSCAASGYTFTNYGMNWVRQAPGKGLEWVGWIDTMTGEPTYAADFKRRFTFSLDTSKSTAYLQMNSLRAEDTAVYYCAKYPHYRGDSHWYFDVWGQGTLVTVSS; L: DIQMTQSPSSLSASVGDRVTITCSASQDISNYLNWYQQKPGKAPKVLIYFTSSLHSGVPSRFSGSGSGTDFTLTISSLQPEDFATYYCQQYSTTPWTFGQGTKVEIK
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.  (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:19)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/69775730a8d2da4/tmp/folded.pdb                (00:02:19)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:36)

• Minimal score value: -3.2121
• Maximal score value: 1.2419
• Average score: -0.6788
• Total score value: -156.1179

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	D	L	-2.3169
2	I	L	0.0000
3	Q	L	-2.0398
4	M	L	0.0000
5	T	L	-0.8993
6	Q	L	0.0000
7	S	L	-0.5258
8	P	L	-0.7322
9	S	L	-1.0072
10	S	L	-1.3009
11	L	L	-1.0391
12	S	L	-1.1873
13	A	L	0.0000
14	S	L	-1.0513
15	V	L	-0.2855
16	G	L	-0.9090
17	D	L	-1.8208
18	R	L	-2.3325
19	V	L	0.0000
20	T	L	-0.6184
21	I	L	0.0000
22	T	L	-0.5549
23	C	L	0.0000
24	S	L	-1.3909
25	A	L	0.0000
26	S	L	-2.0456
27	Q	L	-2.8589
28	D	L	-2.7600
29	I	L	0.0000
36	S	L	-1.0288
37	N	L	-0.4293
38	Y	L	0.4817
39	L	L	0.0000
40	N	L	0.0000
41	W	L	0.0000
42	Y	L	0.0000
43	Q	L	0.0000
44	Q	L	-1.2711
45	K	L	-1.5150
46	P	L	-1.1224
47	G	L	-1.6471
48	K	L	-2.6009
49	A	L	-1.6493
50	P	L	0.0000
51	K	L	-1.8543
52	V	L	0.0000
53	L	L	0.0000
54	I	L	0.0000
55	Y	L	0.7085
56	F	L	1.1549
57	T	L	0.0000
65	S	L	0.1687
66	S	L	0.3642
67	L	L	0.4652
68	H	L	-0.3397
69	S	L	-0.3622
70	G	L	-0.4887
71	V	L	-0.3118
72	P	L	-0.3310
74	S	L	-0.3614
75	R	L	-0.7445
76	F	L	0.0000
77	S	L	-0.2176
78	G	L	0.0000
79	S	L	-0.6035
80	G	L	-1.0543
83	S	L	-1.2384
84	G	L	-1.7233
85	T	L	-2.0032
86	D	L	-2.2178
87	F	L	0.0000
88	T	L	-0.6033
89	L	L	0.0000
90	T	L	-0.5661
91	I	L	0.0000
92	S	L	-1.2521
93	S	L	-1.1769
94	L	L	0.0000
95	Q	L	-0.9509
96	P	L	-1.1267
97	E	L	-1.5340
98	D	L	0.0000
99	F	L	-0.4644
100	A	L	0.0000
101	T	L	0.0000
102	Y	L	0.0000
103	Y	L	0.0000
104	C	L	0.0000
105	Q	L	0.0000
106	Q	L	0.0000
107	Y	L	0.0000
108	S	L	-0.5639
109	T	L	-0.3845
114	T	L	-0.4395
115	P	L	-0.5521
116	W	L	0.0000
117	T	L	-0.9306
118	F	L	0.0000
119	G	L	0.0000
120	Q	L	-1.7696
121	G	L	0.0000
122	T	L	0.0000
123	K	L	-2.1194
124	V	L	0.0000
125	E	L	-2.0932
126	I	L	-1.3251
127	K	L	-1.7220
1	E	H	-2.1887
2	V	H	-1.4140
3	Q	H	-1.4476
4	L	H	0.0000
5	V	H	0.5949
6	E	H	0.0000
7	S	H	-0.4231
8	G	H	-0.7192
9	G	H	-0.0499
11	G	H	0.7778
12	L	H	1.2419
13	V	H	0.0000
14	Q	H	-1.4235
15	P	H	-1.6670
16	G	H	-1.4769
17	G	H	-1.1021
18	S	H	-1.4170
19	L	H	-1.1558
20	R	H	-2.2279
21	L	H	0.0000
22	S	H	-0.4594
23	C	H	0.0000
24	A	H	-0.1655
25	A	H	0.0000
26	S	H	-1.0875
27	G	H	-1.3482
28	Y	H	-0.9078
29	T	H	-0.6070
30	F	H	0.0000
35	T	H	-0.4450
36	N	H	-1.4375
37	Y	H	0.0000
38	G	H	0.0000
39	M	H	0.0000
40	N	H	0.0000
41	W	H	0.0000
42	V	H	0.0000
43	R	H	-0.5851
44	Q	H	-0.8935
45	A	H	-1.1569
46	P	H	-0.9169
47	G	H	-1.5014
48	K	H	-2.4065
49	G	H	-1.6954
50	L	H	0.0000
51	E	H	-1.4432
52	W	H	0.0000
53	V	H	0.0000
54	G	H	0.0000
55	W	H	-0.1493
56	I	H	0.0000
57	D	H	-0.9847
58	T	H	0.0000
59	M	H	0.2536
62	T	H	-0.4332
63	G	H	-0.9932
64	E	H	-1.9552
65	P	H	-1.2723
66	T	H	-0.6657
67	Y	H	-0.8595
68	A	H	0.0000
69	A	H	-1.5116
70	D	H	-2.5809
71	F	H	0.0000
72	K	H	-3.1106
74	R	H	-3.2121
75	R	H	-2.2512
76	F	H	0.0000
77	T	H	-1.2218
78	F	H	0.0000
79	S	H	-0.6643
80	L	H	-0.2929
81	D	H	-1.0911
82	T	H	-0.8148
83	S	H	-1.2170
84	K	H	-1.9976
85	S	H	-1.1446
86	T	H	0.0000
87	A	H	0.0000
88	Y	H	0.0000
89	L	H	0.0000
90	Q	H	-1.4383
91	M	H	0.0000
92	N	H	-1.8081
93	S	H	-1.4532
94	L	H	0.0000
95	R	H	-2.4639
96	A	H	-1.8060
97	E	H	-2.2688
98	D	H	0.0000
99	T	H	-0.4809
100	A	H	0.0000
101	V	H	0.4413
102	Y	H	0.0000
103	Y	H	0.0000
104	C	H	0.0000
105	A	H	0.0000
106	K	H	0.0000
107	Y	H	0.0000
108	P	H	-0.7411
109	H	H	-1.5365
110	Y	H	-1.8007
111	R	H	-2.8406
111A	G	H	-2.2339
111Y	D	H	-2.5559
111Z	S	H	-1.4939
112	H	H	-0.4758
113	W	H	0.2093
114	Y	H	0.0000
115	F	H	0.0000
116	D	H	-0.7169
117	V	H	-0.4255
118	W	H	-0.5618
119	G	H	0.0000
120	Q	H	-1.2690
121	G	H	-0.4979
122	T	H	0.2893
123	L	H	1.1608
124	V	H	0.0000
125	T	H	0.2145
126	V	H	0.0000
127	S	H	-0.6152
128	S	H	-0.6013

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	-0.6593	1.8937
4.5	-0.703	1.8943
5.0	-0.7525	1.896
5.5	-0.7988	1.9005
6.0	-0.834	1.9106
6.5	-0.8526	1.9261
7.0	-0.8556	1.9412
7.5	-0.8484	1.9506
8.0	-0.8355	1.9546
8.5	-0.8173	1.9557
9.0	-0.792	1.9549