Project name: Test

Chain sequence(s)	H: EVQLVESGGGLVQPGGSLRLSCATSGFTFTDYYMDWVRQAPGKGLEWVGFIRSKANGYTTEYSASVKGRFTISRDNSKNSLYLQMNSLKTEDTAVYYCARDERRTAWLAYWGQGTLVTVSS; L: DVQMTQSPSSLSASVGDRVTITCRSSQSIVHSNGNTYLDWYQQKPGKAPKLLIYKVSNRFSGVPSRFSGSGSGTDFTLTISSLQPEDFATYYCFQGSHVPTWTFGGGTKLEIK
Selected Chain(s)	H,L
Distance of aggregation	5 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                                          (00:03:40)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/8bde50b60f4701d/tmp/folded.pdb                (00:03:40)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:59)

• Minimal score value: -2.1191
• Maximal score value: 1.5084
• Average score: -0.2682
• Total score value: -62.7507

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
0	E	H	-1.7809
1	V	H	-0.3900
2	Q	H	-0.9780
3	L	H	0.0000
4	V	H	1.0977
5	E	H	0.0000
6	S	H	-0.2136
7	G	H	-0.3384
8	G	H	-0.1322
9	G	H	0.0435
10	L	H	1.5084
11	V	H	0.0000
12	Q	H	-1.2524
13	P	H	-0.4262
14	G	H	-0.5188
15	G	H	-0.1741
16	S	H	-0.2447
17	L	H	-0.1041
18	R	H	-1.7693
19	L	H	0.0000
20	S	H	-0.0310
21	C	H	0.0000
22	A	H	0.0439
23	T	H	0.0000
24	S	H	-0.3020
25	G	H	-0.4327
26	F	H	0.1283
27	T	H	-0.0236
28	F	H	0.0000
29	T	H	-0.1150
30	D	H	-0.5324
31	Y	H	0.1118
32	Y	H	0.0940
33	M	H	0.0000
34	D	H	0.0000
35	W	H	0.0000
36	V	H	0.0000
37	R	H	0.0000
38	Q	H	-0.1494
39	A	H	-0.0630
40	P	H	-0.3385
41	G	H	-0.8072
42	K	H	-1.8140
43	G	H	-0.4972
44	L	H	0.0000
45	E	H	-0.6320
46	W	H	0.0000
47	V	H	0.0000
48	G	H	0.0000
49	F	H	0.0000
50	I	H	0.0000
51	R	H	-0.4077
52	S	H	0.0000
53	K	H	-1.2513
54	A	H	-0.2778
55	N	H	-0.5143
56	G	H	-0.3654
57	Y	H	0.7981
58	T	H	0.1102
59	T	H	-0.1073
60	E	H	-0.3249
61	Y	H	0.1005
62	S	H	0.0213
63	A	H	-0.1550
64	S	H	-0.0845
65	V	H	0.0000
66	K	H	-1.6498
67	G	H	-0.8146
68	R	H	-0.4110
69	F	H	0.0000
70	T	H	-0.0942
71	I	H	0.0000
72	S	H	-0.1280
73	R	H	-0.2847
74	D	H	-0.4505
75	N	H	-0.5200
76	S	H	-0.6123
77	K	H	-1.8103
78	N	H	-0.7434
79	S	H	0.0000
80	L	H	0.0000
81	Y	H	0.1751
82	L	H	0.0000
83	Q	H	-0.7297
84	M	H	0.0000
85	N	H	-0.5902
86	S	H	-0.3014
87	L	H	0.0000
88	K	H	-1.0770
89	T	H	-0.5870
90	E	H	-1.8322
91	D	H	0.0000
92	T	H	-0.0173
93	A	H	0.0000
94	V	H	0.5431
95	Y	H	0.0000
96	Y	H	0.0000
97	C	H	0.0000
98	A	H	0.0000
99	R	H	0.0000
100	D	H	0.0000
101	E	H	-0.6045
102	R	H	-1.8907
103	R	H	-2.1191
104	T	H	-0.4104
105	A	H	0.0040
106	W	H	0.0000
107	L	H	0.0000
108	A	H	0.1040
109	Y	H	0.4937
110	W	H	0.2270
111	G	H	0.0000
112	Q	H	-1.2095
113	G	H	-0.2672
114	T	H	0.1740
115	L	H	1.1824
116	V	H	0.0000
117	T	H	0.1612
118	V	H	0.0000
119	S	H	-0.2806
120	S	H	-0.3577
121	D	L	-1.7894
122	V	L	0.0000
123	Q	L	-1.1983
124	M	L	0.0000
125	T	L	-0.2477
126	Q	L	0.0000
127	S	L	-0.1855
128	P	L	-0.2040
129	S	L	-0.2717
130	S	L	-0.4099
131	L	L	0.1279
132	S	L	-0.3195
133	A	L	-0.0427
134	S	L	0.0196
135	V	L	1.5054
136	G	L	-0.3458
137	D	L	-1.3129
138	R	L	-2.0213
139	V	L	0.0000
140	T	L	-0.0548
141	I	L	0.0000
142	T	L	-0.0330
143	C	L	0.0000
144	R	L	-1.9773
145	S	L	0.0000
146	S	L	-0.3965
147	Q	L	-1.2657
148	S	L	-0.4248
149	I	L	0.0000
150	V	L	1.1211
151	H	L	-0.0849
152	S	L	-0.4799
153	N	L	-1.3955
154	G	L	-0.7731
155	N	L	-0.4620
156	T	L	0.0852
157	Y	L	0.0000
158	L	L	0.0000
159	D	L	0.0000
160	W	L	0.0000
161	Y	L	0.0000
162	Q	L	0.0000
163	Q	L	-0.2151
164	K	L	-0.5931
165	P	L	-0.4417
166	G	L	-0.8144
167	K	L	-1.7807
168	A	L	-0.3144
169	P	L	0.0000
170	K	L	-1.1089
171	L	L	0.0000
172	L	L	0.0000
173	I	L	0.0000
174	Y	L	0.0752
175	K	L	-0.5331
176	V	L	0.0000
177	S	L	-0.3327
178	N	L	-1.0994
179	R	L	-1.2628
180	F	L	0.0611
181	S	L	-0.2366
182	G	L	-0.5051
183	V	L	0.0000
184	P	L	-0.1295
185	S	L	-0.2886
186	R	L	-0.3763
187	F	L	0.0000
188	S	L	-0.1440
189	G	L	0.0000
190	S	L	-0.2596
191	G	L	-0.3047
192	S	L	-0.2704
193	G	L	-0.1579
194	T	L	-0.2917
195	D	L	-1.4195
196	F	L	0.0000
197	T	L	-0.0221
198	L	L	0.0000
199	T	L	-0.0250
200	I	L	0.0000
201	S	L	-0.3467
202	S	L	-0.1909
203	L	L	0.0000
204	Q	L	-0.6460
205	P	L	-0.6779
206	E	L	-1.7210
207	D	L	0.0000
208	F	L	0.8089
209	A	L	0.0000
210	T	L	-0.2702
211	Y	L	0.0000
212	Y	L	0.0000
213	C	L	0.0000
214	F	L	0.0000
215	Q	L	0.0000
216	G	L	0.0000
217	S	L	0.0000
218	H	L	-0.3631
219	V	L	1.3808
220	P	L	0.4442
221	T	L	0.1407
222	W	L	0.0000
223	T	L	0.0287
224	F	L	0.1913
225	G	L	0.0000
226	G	L	-0.4754
227	G	L	-0.1362
228	T	L	0.0000
229	K	L	-1.7256
230	L	L	0.0000
231	E	L	-1.5661
232	I	L	-0.1629
233	K	L	-1.6153

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	-0.3444	1.866
4.5	-0.356	1.866
5.0	-0.3696	1.866
5.5	-0.3818	1.866
6.0	-0.3884	1.866
6.5	-0.3866	1.866
7.0	-0.3773	1.866
7.5	-0.3634	1.866
8.0	-0.3475	1.866
8.5	-0.3303	1.866
9.0	-0.312	1.866