Project name: Guselkumab

Chain sequence(s)	H: EVQLVQSGAEVKKPGESLKISCKGSGYSFSNYWIGWVRQMPGKGLEWMGIIDPSNSYTRYSPSFQGQVTISADKSISTAYLQWSSLKASDTAMYYCARWYYKPFDVWGQGTLVTVSS; L: QSVLTQPPSVSGAPGQRVTISCTGSSSNIGSGYDVHWYQQLPGTAPKLLIYGNSKRPSGVPDRFSGSKSGTSASLAITGLQSEDEADYYCASWTDGLSLVVFGGGTKLTVL
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with all chain(s) selected           (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[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                                          (00:00:49)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/972b58f6b583c15/tmp/folded.pdb                (00:00:49)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:30)

• Minimal score value: -2.5563
• Maximal score value: 1.2896
• Average score: -0.4958
• Total score value: -113.0428

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	-1.9003
2	V	H	-0.7871
3	Q	H	-1.3118
4	L	H	0.0000
5	V	H	0.1236
6	Q	H	0.0000
7	S	H	-0.4554
8	G	H	-0.5188
9	A	H	0.1645
11	E	H	0.2848
12	V	H	1.1147
13	K	H	-0.7854
14	K	H	-2.1336
15	P	H	-1.8934
16	G	H	-1.7284
17	E	H	-1.9575
18	S	H	-1.4298
19	L	H	0.0000
20	K	H	-1.2951
21	I	H	0.0000
22	S	H	-0.3980
23	C	H	0.0000
24	K	H	-0.6996
25	G	H	0.0000
26	S	H	-0.6824
27	G	H	-1.0684
28	Y	H	-0.6126
29	S	H	-0.6863
30	F	H	0.0000
35	S	H	-1.4422
36	N	H	-1.1161
37	Y	H	0.1014
38	W	H	0.5079
39	I	H	0.0000
40	G	H	0.0000
41	W	H	0.0000
42	V	H	0.0000
43	R	H	0.0000
44	Q	H	-0.5609
45	M	H	-0.5280
46	P	H	-0.7919
47	G	H	-1.3396
48	K	H	-2.0939
49	G	H	-1.3302
50	L	H	0.0000
51	E	H	-0.7693
52	W	H	0.0000
53	M	H	0.0000
54	G	H	0.0000
55	I	H	0.0000
56	I	H	0.0000
57	D	H	-0.5370
58	P	H	0.0000
59	S	H	-1.3220
62	N	H	-1.4013
63	S	H	-0.6835
64	Y	H	0.5811
65	T	H	0.1237
66	R	H	-0.3775
67	Y	H	-0.6983
68	S	H	0.0000
69	P	H	-0.9315
70	S	H	-1.0336
71	F	H	0.0000
72	Q	H	-1.9362
74	G	H	-1.6522
75	Q	H	-1.9296
76	V	H	0.0000
77	T	H	-0.8550
78	I	H	0.0000
79	S	H	-0.3659
80	A	H	-0.7517
81	D	H	-1.3208
82	K	H	-1.9807
83	S	H	-0.4411
84	I	H	0.6708
85	S	H	-0.4959
86	T	H	0.0000
87	A	H	0.0000
88	Y	H	-0.3989
89	L	H	0.0000
90	Q	H	-1.0980
91	W	H	0.0000
92	S	H	-1.0351
93	S	H	-1.3747
94	L	H	0.0000
95	K	H	-1.3447
96	A	H	-0.8579
97	S	H	-0.4036
98	D	H	0.0000
99	T	H	0.0707
100	A	H	0.0000
101	M	H	0.2848
102	Y	H	0.0000
103	Y	H	0.0000
104	C	H	0.0000
105	A	H	0.0000
106	R	H	0.0000
107	W	H	0.5003
108	Y	H	1.0013
109	Y	H	1.1428
113	K	H	-0.4109
114	P	H	0.0000
115	F	H	0.0000
116	D	H	-0.1635
117	V	H	-0.1370
118	W	H	-0.2737
119	G	H	0.0000
120	Q	H	-0.9973
121	G	H	0.0000
122	T	H	0.0000
123	L	H	0.5550
124	V	H	0.0000
125	T	H	0.2868
126	V	H	0.0000
127	S	H	-0.7224
128	S	H	-1.0290
1	Q	L	-1.1650
2	S	L	-0.5871
3	V	L	0.2659
4	L	L	0.0000
5	T	L	-0.1592
6	Q	L	-0.4283
7	P	L	-0.4813
8	P	L	-0.6941
9	S	L	-0.6065
11	V	L	-0.1607
12	S	L	-0.1580
13	G	L	0.0000
14	A	L	-0.2605
15	P	L	-0.9577
16	G	L	-1.7234
17	Q	L	-2.2709
18	R	L	-2.5563
19	V	L	-1.0730
20	T	L	-0.4084
21	I	L	0.0000
22	S	L	-0.2806
23	C	L	0.0000
24	T	L	-0.2427
25	G	L	-0.1706
26	S	L	-0.2772
27	S	L	-0.5863
28	S	L	-0.5405
29	N	L	0.0000
30	I	L	0.0000
31	G	L	-0.8737
35	S	L	-0.7385
36	G	L	-0.6072
37	Y	L	-0.3609
38	D	L	-0.5101
39	V	L	0.0000
40	H	L	0.0000
41	W	L	0.0000
42	Y	L	0.0000
43	Q	L	0.0000
44	Q	L	-0.6502
45	L	L	-0.5737
46	P	L	-0.4971
47	G	L	-0.5245
48	T	L	-0.5956
49	A	L	-0.6159
50	P	L	0.0000
51	K	L	-0.9866
52	L	L	0.0000
53	L	L	0.0000
54	I	L	0.0000
55	Y	L	-0.6318
56	G	L	-0.8083
57	N	L	-0.9163
65	S	L	-1.2944
66	K	L	-2.0917
67	R	L	-2.0083
68	P	L	-1.0157
69	S	L	-0.8201
70	G	L	-0.8613
71	V	L	-1.0542
72	P	L	-1.3051
74	D	L	-2.1516
75	R	L	-1.4688
76	F	L	0.0000
77	S	L	-1.1187
78	G	L	0.0000
79	S	L	-0.8331
80	K	L	-1.0165
83	S	L	-0.8096
84	G	L	-0.9351
85	T	L	-0.7552
86	S	L	-0.6214
87	A	L	0.0000
88	S	L	-0.4198
89	L	L	0.0000
90	A	L	-0.5054
91	I	L	0.0000
92	T	L	-1.7808
93	G	L	-1.7170
94	L	L	0.0000
95	Q	L	-1.6051
96	S	L	-1.3847
97	E	L	-2.2604
98	D	L	0.0000
99	E	L	-1.4580
100	A	L	0.0000
101	D	L	-0.9247
102	Y	L	0.0000
103	Y	L	0.0000
104	C	L	0.0000
105	A	L	0.0000
106	S	L	0.0000
107	W	L	-0.2289
108	T	L	0.0000
109	D	L	-1.2356
110	G	L	-0.7542
113	L	L	-0.0068
114	S	L	-0.4453
115	L	L	0.0000
116	V	L	0.0000
117	V	L	0.0000
118	F	L	0.0000
119	G	L	0.0000
120	G	L	-1.0764
121	G	L	0.0000
122	T	L	0.0000
123	K	L	-1.2184
124	L	L	0.0000
125	T	L	-0.0048
126	V	L	0.0298
127	L	L	1.2896

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	-0.5076	1.9605
4.5	-0.5342	1.9308
5.0	-0.5616	1.9123
5.5	-0.5834	1.8949
6.0	-0.5921	1.8814
6.5	-0.5828	1.8736
7.0	-0.5578	1.8702
7.5	-0.523	1.869
8.0	-0.4826	1.8686
8.5	-0.4379	1.8684
9.0	-0.3902	1.9217