Project name: 947b93dcdd56102

Chain sequence(s)	H: EVQLLESGPGLVKPSETLSLTCAVSGYSISSGYYWGWIRQPPGKGLEWIGSIYHSGSTYYNPSLKSRVTISVDTSKNQFSLKLSSVTAADTAVYYCARLLDPRMGPSDYWGQGTLVTVSS; L: AIQMTQSPSSLSASVGDRVTITCQASQDISNYLNWYQQKPGKAPKLLIYDASNLETGVPSRFSGSGSGTDFTFTISSLQPEDIATYYCQKYNSAPLTFGGGTKVEIK
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                                          (00:03:22)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/947b93dcdd56102/tmp/folded.pdb                (00:03:22)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:35)

• Minimal score value: -2.9839
• Maximal score value: 1.5381
• Average score: -0.5937
• Total score value: -134.7607

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	-2.1338
2	V	H	-1.4165
3	Q	H	-1.4180
4	L	H	0.0000
5	L	H	0.7426
6	E	H	0.2298
7	S	H	-0.1330
8	G	H	-0.4375
9	P	H	0.1024
10	G	H	0.5735
11	L	H	1.0226
12	V	H	0.0000
13	K	H	-1.8286
14	P	H	-1.2697
15	S	H	-1.1915
16	E	H	-1.5473
17	T	H	-1.2541
18	L	H	0.0000
19	S	H	-0.9931
20	L	H	0.0000
21	T	H	-0.3394
22	C	H	0.0000
23	A	H	-0.2855
24	V	H	0.0000
25	S	H	-0.8446
26	G	H	-1.3016
27	Y	H	-0.6665
28	S	H	-0.5679
29	I	H	0.0000
30	S	H	-0.6535
31	S	H	-0.4868
32	G	H	-0.6244
33	Y	H	-0.3154
34	Y	H	-0.2017
35	W	H	0.0000
36	G	H	0.0000
37	W	H	0.0000
38	I	H	0.0000
39	R	H	-0.2922
40	Q	H	-0.5776
41	P	H	0.0000
42	P	H	-1.0211
43	G	H	-1.4543
44	K	H	-2.2414
45	G	H	-1.3583
46	L	H	0.0000
47	E	H	-0.7763
48	W	H	0.0000
49	I	H	0.0000
50	G	H	0.0000
51	S	H	0.0000
52	I	H	0.0000
53	Y	H	-0.3102
54	H	H	-1.0010
55	S	H	-0.7632
56	G	H	-0.5843
57	S	H	-0.1503
58	T	H	0.4259
59	Y	H	1.0425
60	Y	H	0.0759
61	N	H	-0.6020
62	P	H	-0.8757
63	S	H	-0.9792
64	L	H	0.0000
65	K	H	-1.9063
66	S	H	-1.3319
67	R	H	-1.4204
68	V	H	0.0000
69	T	H	-0.8438
70	I	H	0.0000
71	S	H	-0.4985
72	V	H	-0.5907
73	D	H	-1.2413
74	T	H	-1.2077
75	S	H	-1.3147
76	K	H	-2.1364
77	N	H	-1.4290
78	Q	H	-0.9583
79	F	H	0.0000
80	S	H	-0.5807
81	L	H	0.0000
82	K	H	-1.5456
83	L	H	0.0000
84	S	H	-1.0391
85	S	H	-0.9691
86	V	H	0.0000
87	T	H	-0.5608
88	A	H	-0.2732
89	A	H	0.0160
90	D	H	0.0000
91	T	H	0.4050
92	A	H	0.0000
93	V	H	0.7154
94	Y	H	0.0000
95	Y	H	0.0000
96	C	H	0.0000
97	A	H	0.0000
98	R	H	-0.0903
99	L	H	0.0000
100	L	H	-0.2735
101	D	H	-0.9287
102	P	H	-1.1996
103	R	H	-1.9023
104	M	H	-0.5909
105	G	H	-0.3924
106	P	H	0.0000
107	S	H	0.0000
108	D	H	-0.3943
109	Y	H	-0.4705
110	W	H	-0.5131
111	G	H	0.0000
112	Q	H	-1.2333
113	G	H	0.0000
114	T	H	0.5035
115	L	H	1.5381
116	V	H	0.0000
117	T	H	0.5547
118	V	H	0.0000
119	S	H	-0.4734
120	S	H	-0.6395
121	A	L	-0.3976
122	I	L	-1.0395
123	Q	L	-1.5953
124	M	L	0.0000
125	T	L	-1.1669
126	Q	L	-0.8502
127	S	L	-0.5565
128	P	L	-0.6613
129	S	L	-0.8677
130	S	L	-1.0732
131	L	L	-0.7998
132	S	L	-1.2156
133	A	L	0.0000
134	S	L	-0.7366
135	V	L	-0.0701
136	G	L	-0.8840
137	D	L	-1.7536
138	R	L	-2.3537
139	V	L	0.0000
140	T	L	-0.5928
141	I	L	0.0000
142	T	L	-0.8163
143	C	L	0.0000
144	Q	L	-2.4867
145	A	L	0.0000
146	S	L	-1.9642
147	Q	L	-2.6758
148	D	L	-2.9839
149	I	L	0.0000
150	S	L	-1.4865
151	N	L	-1.3838
152	Y	L	-0.3806
153	L	L	0.0000
154	N	L	0.0000
155	W	L	0.0000
156	Y	L	0.0000
157	Q	L	0.0000
158	Q	L	-1.4609
159	K	L	-1.9475
160	P	L	-1.2843
161	G	L	-1.7408
162	K	L	-2.6887
163	A	L	-1.7078
164	P	L	0.0000
165	K	L	-1.7543
166	L	L	0.0000
167	L	L	0.0000
168	I	L	0.0000
169	Y	L	-0.2317
170	D	L	-0.6312
171	A	L	0.0000
172	S	L	-0.7951
173	N	L	-0.8267
174	L	L	-0.2578
175	E	L	-0.7298
176	T	L	-0.4798
177	G	L	-0.5272
178	V	L	-0.2679
179	P	L	-0.3634
180	S	L	-0.3989
181	R	L	-0.8253
182	F	L	0.0000
183	S	L	-0.4204
184	G	L	-0.4290
185	S	L	-0.9841
186	G	L	-1.3462
187	S	L	-1.5926
188	G	L	-1.9931
189	T	L	-2.5053
190	D	L	-2.8491
191	F	L	0.0000
192	T	L	-0.7912
193	F	L	0.0000
194	T	L	-0.6179
195	I	L	0.0000
196	S	L	-1.4634
197	S	L	-1.2388
198	L	L	0.0000
199	Q	L	-0.9079
200	P	L	-1.0335
201	E	L	-1.8428
202	D	L	0.0000
203	I	L	-1.1040
204	A	L	0.0000
205	T	L	-1.0038
206	Y	L	0.0000
207	Y	L	0.0000
208	C	L	0.0000
209	Q	L	0.0000
210	K	L	0.0000
211	Y	L	-0.3432
212	N	L	-1.0239
213	S	L	-0.3437
214	A	L	0.1002
215	P	L	-0.1487
216	L	L	0.0000
217	T	L	-0.4421
218	F	L	0.0000
219	G	L	0.0000
220	G	L	-1.2524
221	G	L	0.0000
222	T	L	0.0000
223	K	L	-1.8261
224	V	L	0.0000
225	E	L	-1.5767
226	I	L	-0.6739
227	K	L	-1.4969

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	-0.6527	2.0977
4.5	-0.686	2.0938
5.0	-0.7226	2.0891
5.5	-0.7541	2.0843
6.0	-0.7714	2.0802
6.5	-0.7684	2.0774
7.0	-0.7476	2.0761
7.5	-0.7167	2.0755
8.0	-0.6803	2.0754
8.5	-0.6387	2.0753
9.0	-0.5919	2.1586