Project name: 506c35e8f49a4d2

Chain sequence(s)	A: QVQLQESGPGLVKPSQTLSLTCSVTGYSITSGYYWNWIRQHPGKGLEWMGYISYDGSNNYNPSLKSRVTISRDTSKNQFSLKLSSVTAADTAVYYCARQVGLRHAWFAYWGQGTLVTVSSGGGSGGGSDIQMTQSPSSLSASVGDRVTITCKASDHINNWLAWYQQKPGKAPKLLISGTNSLETGVPSRFSGSGSRKDYTLSISSLQPEDFATYYCQQYWSYPYTFGQGTKVEIK
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]                                                (00:00:01)
[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 A 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                                          (00:02:08)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/506c35e8f49a4d2/tmp/folded.pdb                (00:02:08)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:18)

• Minimal score value: -3.7739
• Maximal score value: 1.1187
• Average score: -0.6391
• Total score value: -150.1954

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	-1.5677
2	V	A	0.0000
3	Q	A	-1.8598
4	L	A	0.0000
5	Q	A	-1.8464
6	E	A	0.0000
7	S	A	-0.6936
8	G	A	-0.4210
9	P	A	0.0070
10	G	A	0.4060
11	L	A	0.9398
12	V	A	0.0000
13	K	A	-1.7484
14	P	A	-1.3563
15	S	A	-1.2700
16	Q	A	-1.7212
17	T	A	-1.2503
18	L	A	0.0000
19	S	A	-0.7840
20	L	A	0.0000
21	T	A	-0.7696
22	C	A	0.0000
23	S	A	-1.2721
24	V	A	0.0000
25	T	A	-1.0229
26	G	A	-0.9361
27	Y	A	-0.2010
28	S	A	-0.2158
29	I	A	0.0000
30	T	A	-0.5172
31	S	A	-0.2776
32	G	A	0.1312
33	Y	A	0.2757
34	Y	A	0.2234
35	W	A	0.0000
36	N	A	0.0000
37	W	A	0.0000
38	I	A	0.0000
39	R	A	0.0000
40	Q	A	-0.6114
41	H	A	-0.8465
42	P	A	-0.9171
43	G	A	-1.5862
44	K	A	-2.4149
45	G	A	-1.5858
46	L	A	0.0000
47	E	A	-0.7904
48	W	A	0.0000
49	M	A	0.0000
50	G	A	0.0000
51	Y	A	0.0000
52	I	A	0.0000
53	S	A	0.0000
54	Y	A	-0.6718
55	D	A	-1.8920
56	G	A	-1.3555
57	S	A	-1.2961
58	N	A	-1.5360
59	N	A	-1.0070
60	Y	A	-0.7916
61	N	A	0.0000
62	P	A	-0.9639
63	S	A	-1.1628
64	L	A	0.0000
65	K	A	-2.0211
66	S	A	-1.2969
67	R	A	-1.3721
68	V	A	0.0000
69	T	A	-1.0483
70	I	A	0.0000
71	S	A	-0.9268
72	R	A	-1.4115
73	D	A	-1.5844
74	T	A	-1.2606
75	S	A	-1.4066
76	K	A	-2.2755
77	N	A	-1.4978
78	Q	A	-1.4791
79	F	A	0.0000
80	S	A	-0.6954
81	L	A	0.0000
82	K	A	-1.1782
83	L	A	0.0000
84	S	A	-0.9826
85	S	A	-1.0889
86	V	A	0.0000
87	T	A	-0.9579
88	A	A	-0.6288
89	A	A	-0.3287
90	D	A	0.0000
91	T	A	0.2855
92	A	A	0.0000
93	V	A	0.5576
94	Y	A	0.0000
95	Y	A	0.0000
96	C	A	0.0000
97	A	A	0.0000
98	R	A	0.0000
99	Q	A	0.0000
100	V	A	0.3135
101	G	A	0.1231
102	L	A	0.4847
103	R	A	-1.2338
104	H	A	-0.7866
105	A	A	0.0000
106	W	A	-0.0574
107	F	A	0.0000
108	A	A	0.0483
109	Y	A	0.0383
110	W	A	-0.5415
111	G	A	0.0000
112	Q	A	-1.8155
113	G	A	0.0000
114	T	A	0.0191
115	L	A	1.1187
116	V	A	0.0000
117	T	A	0.4338
118	V	A	0.0000
119	S	A	-0.5104
120	S	A	-0.7306
121	G	A	-0.9269
122	G	A	-0.9166
123	G	A	-0.9222
124	S	A	-0.8451
125	G	A	-1.0011
126	G	A	-1.0846
127	G	A	-1.0027
128	S	A	-0.8428
129	D	A	-0.9683
130	I	A	-0.9202
131	Q	A	-1.7117
132	M	A	0.0000
133	T	A	-1.1033
134	Q	A	0.0000
135	S	A	-0.6381
136	P	A	-0.4568
137	S	A	-0.7925
138	S	A	-0.8612
139	L	A	-0.6647
140	S	A	-1.0079
141	A	A	-0.8809
142	S	A	-0.7138
143	V	A	0.1648
144	G	A	-0.7360
145	D	A	-1.6112
146	R	A	-2.3028
147	V	A	0.0000
148	T	A	-0.6575
149	I	A	0.0000
150	T	A	-0.7376
151	C	A	0.0000
152	K	A	-2.4914
153	A	A	0.0000
154	S	A	-2.1754
155	D	A	-2.9637
156	H	A	-2.9005
157	I	A	0.0000
158	N	A	-2.4246
159	N	A	-1.6983
160	W	A	-0.4836
161	L	A	0.0000
162	A	A	0.0000
163	W	A	0.0000
164	Y	A	0.0000
165	Q	A	0.0000
166	Q	A	0.0000
167	K	A	-1.5756
168	P	A	-1.1347
169	G	A	-1.6331
170	K	A	-2.5946
171	A	A	-1.6045
172	P	A	0.0000
173	K	A	-1.3843
174	L	A	0.0000
175	L	A	0.0000
176	I	A	0.0000
177	S	A	0.0000
178	G	A	-0.7928
179	T	A	0.0000
180	N	A	-1.5728
181	S	A	-0.6891
182	L	A	-0.1370
183	E	A	-0.5652
184	T	A	-0.3349
185	G	A	-0.4824
186	V	A	-0.3299
187	P	A	-0.3197
188	S	A	-0.4131
189	R	A	-0.7808
190	F	A	0.0000
191	S	A	-0.6141
192	G	A	-0.7886
193	S	A	-1.2120
194	G	A	-1.9757
195	S	A	-2.4432
196	R	A	-3.7739
197	K	A	-3.5914
198	D	A	-3.3802
199	Y	A	0.0000
200	T	A	-0.8975
201	L	A	0.0000
202	S	A	-0.6673
203	I	A	0.0000
204	S	A	-1.3345
205	S	A	-1.1481
206	L	A	0.0000
207	Q	A	-0.6537
208	P	A	-0.9254
209	E	A	-1.4798
210	D	A	0.0000
211	F	A	-0.4156
212	A	A	0.0000
213	T	A	-0.7482
214	Y	A	0.0000
215	Y	A	0.0000
216	C	A	0.0000
217	Q	A	0.0000
218	Q	A	0.0000
219	Y	A	0.0000
220	W	A	0.3253
221	S	A	0.7271
222	Y	A	0.7770
223	P	A	0.0000
224	Y	A	0.0000
225	T	A	-0.2055
226	F	A	-0.3768
227	G	A	0.0000
228	Q	A	-1.8357
229	G	A	0.0000
230	T	A	0.0000
231	K	A	-1.3734
232	V	A	0.0000
233	E	A	-1.3742
234	I	A	-0.7662
235	K	A	-1.5488

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	-0.7599	1.8759
4.5	-0.7869	1.876
5.0	-0.8145	1.8763
5.5	-0.8362	1.8773
6.0	-0.8446	1.8794
6.5	-0.836	1.8827
7.0	-0.8134	1.8861
7.5	-0.7827	1.9278
8.0	-0.747	2.0283
8.5	-0.7066	2.1285
9.0	-0.6612	2.2266