Project name: 222c62a0b0d8d17

Chain sequence(s)	A: QVQLVESGGGVVQPGRSLRLSCAASGFTFSSYGMHWVRQAPGKGLEWVAVISYDGSNKYYADSVKGRFTISRDNSKNTLYLQMNSLRAEDTAVYYCAKLYGGNPKDTIYHWGRGTLVTVSSEIVLTQSPATLSVSPGERATLSCRASQSVSSNLAWYQQKPGQAPRLLIYGASTRATGIPARFSGSGSGTEFTLTISSLQSEDFAVYYCQQYNNWPPFTFGPGTKVDIK
Selected Chain(s)	A
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]                                                (00:00:03)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:03)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:03)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:03)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:04)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:05)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:58)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/222c62a0b0d8d17/tmp/folded.pdb                (00:01:58)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:29)

• Minimal score value: -2.5677
• Maximal score value: 1.7066
• Average score: -0.6017
• Total score value: -137.7796

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	Q	A	-1.3987
2	V	A	-0.8699
3	Q	A	-1.0991
4	L	A	0.0000
5	V	A	0.0063
6	E	A	0.0000
7	S	A	-0.5351
8	G	A	-0.7752
9	G	A	0.0543
10	G	A	0.8454
11	V	A	1.7066
12	V	A	-0.0207
13	Q	A	-1.1551
14	P	A	-1.7577
15	G	A	-2.0254
16	R	A	-2.5677
17	S	A	-1.8798
18	L	A	-1.1723
19	R	A	-1.9424
20	L	A	0.0000
21	S	A	-0.5134
22	C	A	0.0000
23	A	A	-0.4530
24	A	A	0.0000
25	S	A	-0.7839
26	G	A	-0.9234
27	F	A	-0.3600
28	T	A	-0.0962
29	F	A	0.0000
30	S	A	-0.3071
31	S	A	-0.0022
32	Y	A	0.4193
33	G	A	0.1389
34	M	A	0.0000
35	H	A	0.0000
36	W	A	0.0000
37	V	A	0.0000
38	R	A	0.0000
39	Q	A	-0.7062
40	A	A	-1.0900
41	P	A	-0.8650
42	G	A	-1.4822
43	K	A	-2.2264
44	G	A	-1.2771
45	L	A	0.0000
46	E	A	-0.8897
47	W	A	0.0000
48	V	A	0.0000
49	A	A	0.0000
50	V	A	0.0000
51	I	A	0.0000
52	S	A	-0.2668
53	Y	A	0.4545
54	D	A	-0.8087
55	G	A	-0.9162
56	S	A	-0.9731
57	N	A	-1.3182
58	K	A	-0.9723
59	Y	A	-0.4147
60	Y	A	-0.8198
61	A	A	-1.4939
62	D	A	-2.4772
63	S	A	-1.7569
64	V	A	0.0000
65	K	A	-2.5450
66	G	A	-1.7159
67	R	A	-1.4126
68	F	A	0.0000
69	T	A	-0.8339
70	I	A	0.0000
71	S	A	-0.6493
72	R	A	-0.9067
73	D	A	-1.6135
74	N	A	-1.6783
75	S	A	-1.6139
76	K	A	-2.4539
77	N	A	-1.9852
78	T	A	-1.1847
79	L	A	0.0000
80	Y	A	-0.4900
81	L	A	0.0000
82	Q	A	-1.1381
83	M	A	0.0000
84	N	A	-1.7046
85	S	A	-1.6153
86	L	A	0.0000
87	R	A	-2.2955
88	A	A	-1.5646
89	E	A	-2.1874
90	D	A	0.0000
91	T	A	-0.3903
92	A	A	0.0000
93	V	A	0.4194
94	Y	A	0.0000
95	Y	A	0.0000
96	C	A	0.0000
97	A	A	0.0000
98	K	A	0.0000
99	L	A	0.2499
100	Y	A	0.0225
101	G	A	-0.5405
102	G	A	-1.2053
103	N	A	-1.7468
104	P	A	-1.3008
105	K	A	-1.2752
106	D	A	0.0000
107	T	A	0.0000
108	I	A	0.0000
109	Y	A	0.1052
110	H	A	-0.2034
111	W	A	-0.5844
112	G	A	0.0000
113	R	A	-1.8920
114	G	A	-0.7395
115	T	A	0.1152
116	L	A	1.1999
117	V	A	0.0000
118	T	A	0.4306
119	V	A	0.0000
120	S	A	-0.2630
121	S	A	-0.3277
122	E	A	-1.6848
123	I	A	0.0000
124	V	A	0.8004
125	L	A	0.0000
126	T	A	-0.5147
127	Q	A	0.0000
128	S	A	-0.6487
129	P	A	-0.3473
130	A	A	-0.2978
131	T	A	-0.4531
132	L	A	-0.1741
133	S	A	-0.3943
134	V	A	0.0000
135	S	A	-1.1410
136	P	A	-1.4396
137	G	A	-1.7893
138	E	A	-2.5243
139	R	A	-2.5600
140	A	A	0.0000
141	T	A	-0.6599
142	L	A	0.0000
143	S	A	-0.8958
144	C	A	0.0000
145	R	A	-2.3133
146	A	A	0.0000
147	S	A	-0.9276
148	Q	A	-1.5537
149	S	A	-1.3768
150	V	A	0.0000
151	S	A	-0.8518
152	S	A	-0.6850
153	N	A	0.0000
154	L	A	0.0000
155	A	A	0.0000
156	W	A	0.0000
157	Y	A	0.0000
158	Q	A	0.0000
159	Q	A	0.0000
160	K	A	-1.3624
161	P	A	-0.9740
162	G	A	-1.4175
163	Q	A	-2.1160
164	A	A	-1.6536
165	P	A	0.0000
166	R	A	-1.9641
167	L	A	0.0000
168	L	A	0.0000
169	I	A	0.0000
170	Y	A	-0.3562
171	G	A	-0.7005
172	A	A	0.0000
173	S	A	-0.6512
174	T	A	-0.6334
175	R	A	-1.1312
176	A	A	0.0000
177	T	A	-0.4403
178	G	A	-0.5735
179	I	A	-0.6042
180	P	A	-0.3564
181	A	A	-0.3315
182	R	A	-0.7325
183	F	A	0.0000
184	S	A	-0.4828
185	G	A	0.0000
186	S	A	-0.7088
187	G	A	-1.1882
188	S	A	-1.1377
189	G	A	-1.1920
190	T	A	-1.7394
191	E	A	-2.2394
192	F	A	0.0000
193	T	A	-0.8011
194	L	A	0.0000
195	T	A	-0.5906
196	I	A	0.0000
197	S	A	-1.3223
198	S	A	-1.6851
199	L	A	0.0000
200	Q	A	-1.8569
201	S	A	-1.1558
202	E	A	-1.7650
203	D	A	0.0000
204	F	A	-0.2808
205	A	A	0.0000
206	V	A	-0.1175
207	Y	A	0.0000
208	Y	A	0.0000
209	C	A	0.0000
210	Q	A	0.0000
211	Q	A	0.0000
212	Y	A	0.0000
213	N	A	-0.9781
214	N	A	-1.5957
215	W	A	-0.4736
216	P	A	-0.6467
217	P	A	-0.8256
218	F	A	0.0000
219	T	A	-0.1008
220	F	A	0.2525
221	G	A	0.0000
222	P	A	-0.4702
223	G	A	0.0000
224	T	A	0.0000
225	K	A	-0.9527
226	V	A	0.0000
227	D	A	0.0369
228	I	A	0.9504
229	K	A	-0.9996

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	-0.6426	2.1827
4.5	-0.6696	2.0991
5.0	-0.7002	1.9883
5.5	-0.7283	1.8913
6.0	-0.747	1.8114
6.5	-0.7508	1.7411
7.0	-0.7407	1.6922
7.5	-0.7217	1.6671
8.0	-0.6977	1.8316
8.5	-0.67	2.0494
9.0	-0.6396	2.2751