Project name: b298a13d7e601e

Chain sequence(s)	H: EVPLVESGGGLVKPGGSLKLSCTASGFPFSRSAMSWVRQSPDKRLEWVAEISSGGFYTSYVDTVTGRFTISRDNAKNILYLEMSSLRSEDTAIYYCAREVASKDDSSVLIGDYWGQGTSVTVSS; L: DILMTQTPSSMSVSLGDTVTITCHASQGVRSYIGWMQQKPGKSFKGLIYHGTNLEDGISSRFSGRGSGTDYSLTISGLESEDFGDYYCVQYAQFPYTFGGGTKLEVK
Selected Chain(s)	L,H
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                                          (00:02:50)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/b298a13d7e601e/tmp/folded.pdb                 (00:02:50)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:01)

• Minimal score value: -3.631
• Maximal score value: 2.0225
• Average score: -0.6547
• Total score value: -151.2449

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	-1.2879
2	V	H	0.5668
3	P	H	0.2529
4	L	H	0.0000
5	V	H	1.1792
6	E	H	0.0000
7	S	H	-0.4637
8	G	H	-0.9920
9	G	H	-0.3677
10	G	H	0.2497
11	L	H	1.0608
12	V	H	-0.2912
13	K	H	-1.8534
14	P	H	-1.8443
15	G	H	-1.4692
16	G	H	-1.0100
17	S	H	-1.0557
18	L	H	-0.8658
19	K	H	-1.9819
20	L	H	0.0000
21	S	H	-0.2810
22	C	H	0.0000
23	T	H	-0.0568
24	A	H	0.0000
25	S	H	-0.3129
26	G	H	-0.3083
27	F	H	-0.4161
28	P	H	-0.9152
29	F	H	0.0000
30	S	H	-1.6337
31	R	H	-2.0225
32	S	H	0.0000
33	A	H	-0.4770
34	M	H	0.0000
35	S	H	0.0000
36	W	H	0.0000
37	V	H	0.0000
38	R	H	0.0000
39	Q	H	0.0000
40	S	H	-2.1239
41	P	H	-1.9787
42	D	H	-3.3744
43	K	H	-3.6310
44	R	H	-3.4343
45	L	H	0.0000
46	E	H	-0.7310
47	W	H	0.0000
48	V	H	0.0000
49	A	H	0.0000
50	E	H	0.0000
51	I	H	0.0000
52	S	H	0.1332
53	S	H	-0.6647
54	G	H	-0.3458
55	G	H	0.5483
56	F	H	2.0225
57	Y	H	1.4736
58	T	H	0.7459
59	S	H	0.0765
60	Y	H	-0.2558
61	V	H	0.0000
62	D	H	-1.8417
63	T	H	-1.1748
64	V	H	0.0000
65	T	H	-0.8959
66	G	H	-0.8400
67	R	H	-0.8506
68	F	H	0.0000
69	T	H	-0.6543
70	I	H	0.0000
71	S	H	-0.1410
72	R	H	-0.8304
73	D	H	-1.3178
74	N	H	-1.7080
75	A	H	-1.2394
76	K	H	-2.1670
77	N	H	-1.5972
78	I	H	-0.6668
79	L	H	0.0000
80	Y	H	-0.3417
81	L	H	0.0000
82	E	H	-1.6463
83	M	H	0.0000
84	S	H	-1.1025
85	S	H	-1.0920
86	L	H	0.0000
87	R	H	-2.3895
88	S	H	-1.9890
89	E	H	-2.3317
90	D	H	0.0000
91	T	H	-0.6726
92	A	H	0.0000
93	I	H	0.0653
94	Y	H	0.0000
95	Y	H	0.0000
96	C	H	0.0000
97	A	H	0.0000
98	R	H	0.0000
99	E	H	-0.0786
100	V	H	0.3194
101	A	H	-0.4208
102	S	H	-1.5657
103	K	H	-2.6579
104	D	H	-3.1723
105	D	H	-2.8265
106	S	H	-1.1295
107	S	H	0.0739
108	V	H	1.6807
109	L	H	1.0041
110	I	H	0.6896
111	G	H	0.1850
112	D	H	-0.6369
113	Y	H	-0.2326
114	W	H	0.0000
115	G	H	0.0000
116	Q	H	-1.1281
117	G	H	0.0000
118	T	H	-0.2246
119	S	H	-0.0524
120	V	H	0.0000
121	T	H	-0.1609
122	V	H	0.0000
123	S	H	-0.9674
124	S	H	-1.1410
1	D	L	-1.5501
2	I	L	-0.4962
3	L	L	0.8464
4	M	L	0.0000
5	T	L	-0.1481
6	Q	L	0.0000
7	T	L	-0.3759
8	P	L	-0.5009
9	S	L	-0.7804
10	S	L	-1.1220
11	M	L	-0.9167
12	S	L	-1.2695
13	V	L	0.0000
14	S	L	-0.7177
15	L	L	-0.3357
16	G	L	-0.8727
17	D	L	-0.9595
18	T	L	-0.7318
19	V	L	0.0000
20	T	L	-0.1157
21	I	L	0.0000
22	T	L	-0.7968
23	C	L	0.0000
24	H	L	-1.2297
25	A	L	0.0000
26	S	L	-0.8209
27	Q	L	-1.9083
28	G	L	-2.1285
29	V	L	0.0000
30	R	L	-2.4835
31	S	L	-1.6096
32	Y	L	-0.8627
33	I	L	0.0000
34	G	L	0.0000
35	W	L	0.0000
36	M	L	0.0000
37	Q	L	0.0000
38	Q	L	-1.3254
39	K	L	-1.7695
40	P	L	-1.2541
41	G	L	-1.6721
42	K	L	-2.5176
43	S	L	-1.6707
44	F	L	0.0000
45	K	L	-1.3422
46	G	L	-0.6312
47	L	L	0.0000
48	I	L	0.0000
49	Y	L	0.0000
50	H	L	-0.9722
51	G	L	0.0000
52	T	L	-1.2633
53	N	L	-1.4544
54	L	L	-0.6247
55	E	L	0.0000
56	D	L	-1.9695
57	G	L	-1.1863
58	I	L	-0.6698
59	S	L	-0.5604
60	S	L	-0.4719
61	R	L	-0.9466
62	F	L	0.0000
63	S	L	-0.8900
64	G	L	-1.3152
65	R	L	-2.5175
66	G	L	-2.1458
67	S	L	-1.8397
68	G	L	-1.8859
69	T	L	-2.0496
70	D	L	-2.5154
71	Y	L	0.0000
72	S	L	-1.2324
73	L	L	0.0000
74	T	L	-0.5474
75	I	L	0.0000
76	S	L	-0.8838
77	G	L	-1.0529
78	L	L	0.0000
79	E	L	-2.4095
80	S	L	-1.8356
81	E	L	-2.4360
82	D	L	0.0000
83	F	L	0.0000
84	G	L	0.0000
85	D	L	-1.3903
86	Y	L	0.0000
87	Y	L	0.0000
88	C	L	0.0000
89	V	L	0.4408
90	Q	L	0.0000
91	Y	L	0.0000
92	A	L	-1.0313
93	Q	L	-1.4834
94	F	L	-0.4285
95	P	L	-0.7143
96	Y	L	-0.0555
97	T	L	0.0786
98	F	L	0.1523
99	G	L	0.0000
100	G	L	-1.3750
101	G	L	-1.2981
102	T	L	0.0000
103	K	L	-1.8517
104	L	L	0.0000
105	E	L	-2.0004
106	V	L	-0.9600
107	K	L	-1.5791

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	-0.6642	4.4624
4.5	-0.7164	4.4624
5.0	-0.7769	4.4624
5.5	-0.835	4.4624
6.0	-0.8801	4.4624
6.5	-0.9053	4.4624
7.0	-0.9118	4.4624
7.5	-0.9063	4.4624
8.0	-0.8935	4.4623
8.5	-0.8737	4.4621
9.0	-0.8456	4.4615