Project name: 8190903e7d76c29

Chain sequence(s)	H: EVQLVQSGGGVVQPGKSLRLSCELFHNMSQYGGYWVRQAPGKGLEWVATISGDGSNKSYADSVKGRFTISRDNSKNTLYLQMNSLRAEDTAVYYCSIITWGQKDLIMDYWGQGTLVTVSSGG; L: SETTLTQSPATLSLSPGERATLSCKASQNIYGAVAWYQQKPGQAPRPLISAASSSSSGIPDRFSGSGSGTDFTLTISRLEPEDFAVYYCQQHFSLPMKFGQGTKVEVKSGLVP
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                                          (00:04:30)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/8190903e7d76c29/tmp/folded.pdb                (00:04:30)
[INFO]       Main:     Simulation completed successfully.                                          (00:06:39)

• Minimal score value: -3.2884
• Maximal score value: 2.1338
• Average score: -0.6665
• Total score value: -155.9541

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	-1.6091
2	V	H	-0.7054
3	Q	H	-0.7453
4	L	H	0.0000
5	V	H	0.1488
6	Q	H	0.0000
7	S	H	-0.6558
9	G	H	-0.8163
10	G	H	0.0386
11	G	H	0.6224
12	V	H	1.5117
13	V	H	-0.3441
14	Q	H	-1.8808
15	P	H	-2.2008
16	G	H	-2.1483
17	K	H	-2.5730
18	S	H	-1.8927
19	L	H	-1.1687
20	R	H	-2.0189
21	L	H	0.0000
22	S	H	-0.7724
23	C	H	0.0000
24	E	H	-0.9796
25	L	H	0.0000
26	F	H	0.8710
27	H	H	-0.5591
28	N	H	-1.4622
29	M	H	0.0000
37	S	H	-2.0617
38	Q	H	-2.0264
39	Y	H	-1.0163
40	G	H	-0.9668
41	G	H	0.0000
42	Y	H	0.3127
43	W	H	0.0000
44	V	H	0.0000
45	R	H	0.0000
46	Q	H	-0.3052
47	A	H	-0.7444
48	P	H	-0.7305
49	G	H	-1.4103
50	K	H	-1.9135
51	G	H	0.0000
52	L	H	0.0000
53	E	H	0.0000
54	W	H	0.0000
55	V	H	0.0000
56	A	H	0.0000
57	T	H	-0.7860
58	I	H	0.0000
59	S	H	-1.8677
60	G	H	-1.9637
61	D	H	-2.6554
65	G	H	-2.1848
66	S	H	-1.9103
67	N	H	-2.6752
68	K	H	-2.4752
69	S	H	-1.4866
70	Y	H	-1.0154
71	A	H	0.0000
72	D	H	-2.2454
73	S	H	-1.7552
74	V	H	0.0000
75	K	H	-2.6434
76	G	H	-1.7484
77	R	H	-1.2696
78	F	H	0.0000
79	T	H	-1.0859
80	I	H	0.0000
81	S	H	-0.8134
82	R	H	-1.2624
83	D	H	-1.7347
84	N	H	-2.2559
85	S	H	-1.5674
86	K	H	-2.4888
87	N	H	-1.8226
88	T	H	-1.2154
89	L	H	0.0000
90	Y	H	-0.7297
91	L	H	0.0000
92	Q	H	-1.2304
93	M	H	0.0000
94	N	H	-1.7144
95	S	H	-1.6820
96	L	H	0.0000
97	R	H	-2.6357
98	A	H	-1.9439
99	E	H	-2.3042
100	D	H	0.0000
101	T	H	-0.3270
102	A	H	0.0000
103	V	H	0.5078
104	Y	H	0.0000
105	Y	H	0.0000
106	C	H	0.0000
107	S	H	0.0000
108	I	H	0.0000
109	I	H	0.3726
110	T	H	0.1788
111	W	H	-0.3581
112	G	H	-1.1096
113	Q	H	-1.7475
132	K	H	-2.6555
133	D	H	-2.4221
134	L	H	-0.7479
135	I	H	-0.2951
136	M	H	0.0000
137	D	H	0.0000
138	Y	H	-0.3546
139	W	H	0.0000
140	G	H	0.0000
141	Q	H	-1.3399
142	G	H	-0.4643
143	T	H	0.3033
144	L	H	1.4274
145	V	H	0.0000
146	T	H	0.3694
147	V	H	0.0000
148	S	H	-0.9156
149	S	H	-0.8054
150	G	H	-1.3744
151	G	H	-1.5882
1	S	L	-0.0920
2	T	L	-0.0575
3	T	L	-0.6635
4	L	L	0.0000
5	T	L	-1.1335
6	Q	L	-0.9040
7	S	L	-0.7918
8	P	L	-0.3597
9	A	L	-0.4810
10	T	L	-0.4306
11	L	L	0.0213
12	S	L	-0.0334
13	L	L	-0.3325
14	S	L	-0.5436
15	P	L	-1.7406
16	G	L	-2.5534
17	E	L	-2.9365
18	R	L	-3.1381
19	A	L	0.0000
20	T	L	-0.6643
21	L	L	0.0000
22	S	L	-0.9659
23	C	L	0.0000
24	K	L	-2.5589
25	A	L	-1.6745
26	S	L	-1.2968
27	Q	L	-1.0575
28	N	L	-1.3537
29	I	L	0.0000
38	Y	L	1.0262
39	G	L	0.0000
40	A	L	0.5892
41	V	L	0.0000
42	A	L	0.0000
43	W	L	0.0000
44	Y	L	0.0000
45	Q	L	-0.7108
46	Q	L	0.0000
47	K	L	-1.4943
48	P	L	-1.0052
49	G	L	-1.4700
50	Q	L	-2.0398
51	A	L	-1.3807
52	P	L	0.0000
53	R	L	-1.1466
54	P	L	0.0000
55	L	L	0.0000
56	I	L	0.0000
57	S	L	0.0000
58	A	L	0.0143
59	A	L	-0.1698
60	S	L	-0.4948
69	S	L	-0.3488
70	S	L	-0.5984
71	S	L	-0.2250
72	S	L	-0.4313
73	G	L	-0.6757
74	I	L	-0.5314
75	P	L	-1.0977
76	D	L	-2.0115
77	R	L	-1.8821
78	F	L	0.0000
79	S	L	-0.8109
80	G	L	-0.4423
81	S	L	-0.7692
82	G	L	-1.0541
83	S	L	-0.7089
84	G	L	-1.0312
87	T	L	-1.8577
88	D	L	-2.7033
89	F	L	0.0000
90	T	L	-0.8961
91	L	L	0.0000
92	T	L	-0.8047
93	I	L	0.0000
94	S	L	-2.5620
95	R	L	-3.2884
96	L	L	0.0000
97	E	L	-2.5303
98	P	L	-1.3854
99	E	L	-2.2312
100	D	L	0.0000
101	F	L	-0.5431
102	A	L	0.0000
103	V	L	-0.4418
104	Y	L	0.0000
105	Y	L	0.0000
106	C	L	0.0000
107	Q	L	0.0000
108	Q	L	0.0000
109	H	L	0.7774
110	F	L	1.8507
111	S	L	1.2591
135	L	L	1.3931
136	P	L	0.3958
137	M	L	0.4166
138	K	L	-0.5269
139	F	L	-0.2875
140	G	L	0.0000
141	Q	L	-1.6511
142	G	L	-1.0080
143	T	L	0.0000
144	K	L	-0.9881
145	V	L	0.0000
146	E	L	0.0692
147	V	L	0.9727
148	K	L	0.2871
149	S	L	0.1638
150	G	L	0.5713
151	L	L	1.8941
152	V	L	2.1338
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	-0.6274	3.7729
4.5	-0.6695	3.7749
5.0	-0.7159	3.7804
5.5	-0.759	3.7925
6.0	-0.7894	3.8106
6.5	-0.7993	3.8281
7.0	-0.7889	3.8388
7.5	-0.7646	3.8434
8.0	-0.7311	3.845
8.5	-0.6897	3.8453
9.0	-0.6415	3.8448