Project name: dd4c5104eb3bc77

Chain sequence(s)	H: EVQLVESGGGLVQPGGSLRLSCAASGLEDFSKGFMNWVRQAPGKGLEWVAQKGPSASTTGTYYAESLEGRFTISRDDSKNSLYLQMNSLKTEDTAVYYCALQNSEDGSLVGWGQGTLVTVSSAS; L: DIQMTQSPSSLSASVGDRVTITSKFSAPVDQVGWYQQKPGKAPKLLIVYKDGKWTRAGGVPSRFSGSGSGTDFTLTISSLQPEDFATYYQQAYSWASGLGFGQGTKLEIKRTV
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.  (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:22)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/dd4c5104eb3bc77/tmp/folded.pdb                (00:02:22)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:14)

• Minimal score value: -2.1081
• Maximal score value: 1.7728
• Average score: -0.2872
• Total score value: -68.0587

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	-1.7452
2	V	H	-0.2148
3	Q	H	-1.1222
4	L	H	0.0000
5	V	H	1.7728
6	E	H	0.0000
7	S	H	-0.2558
8	G	H	-0.4263
9	G	H	-0.2883
10	G	H	0.0481
11	L	H	1.5396
12	V	H	0.2470
13	Q	H	-1.1810
14	P	H	-0.3929
15	G	H	-0.5089
16	G	H	-0.1851
17	S	H	-0.2209
18	L	H	-0.0568
19	R	H	-1.7362
20	L	H	0.0000
21	S	H	-0.0646
22	C	H	0.0000
23	A	H	0.0451
24	A	H	0.0000
25	S	H	-0.2957
26	G	H	-0.3933
27	L	H	-0.1366
28	E	H	-1.8907
29	D	H	-1.0049
30	F	H	0.0000
31	S	H	-0.3712
32	K	H	-1.7275
33	G	H	-0.2980
34	F	H	0.4614
35	M	H	0.0000
36	N	H	0.0000
37	W	H	0.0000
38	V	H	0.0000
39	R	H	-0.2041
40	Q	H	-0.1635
41	A	H	-0.0625
42	P	H	-0.3383
43	G	H	-0.8371
44	K	H	-1.8108
45	G	H	-0.4400
46	L	H	0.0000
47	E	H	-0.8775
48	W	H	0.0000
49	V	H	0.0000
50	A	H	0.0000
51	Q	H	0.0000
52	K	H	0.0000
53	G	H	0.0000
54	P	H	-0.2737
55	S	H	-0.0621
56	A	H	-0.0295
57	S	H	-0.2234
58	T	H	-0.1220
59	T	H	-0.0996
60	G	H	-0.3299
61	T	H	0.1549
62	Y	H	1.3475
63	Y	H	0.4466
64	A	H	-0.3011
65	E	H	-1.8572
66	S	H	-0.5436
67	L	H	0.0000
68	E	H	-1.9067
69	G	H	-0.8659
70	R	H	-0.4243
71	F	H	0.0000
72	T	H	-0.1262
73	I	H	0.0000
74	S	H	-0.0959
75	R	H	0.0000
76	D	H	-0.8274
77	D	H	-0.6124
78	S	H	-0.6000
79	K	H	-1.8213
80	N	H	-0.7632
81	S	H	0.0000
82	L	H	0.0000
83	Y	H	0.0000
84	L	H	0.0000
85	Q	H	-0.9355
86	M	H	0.0000
87	N	H	-1.1495
88	S	H	-0.3681
89	L	H	0.0000
90	K	H	-1.3862
91	T	H	-0.6411
92	E	H	-1.8321
93	D	H	0.0000
94	T	H	-0.0146
95	A	H	0.0000
96	V	H	0.5373
97	Y	H	0.0000
98	Y	H	0.0000
99	C	H	0.0000
100	A	H	0.0000
101	L	H	0.0000
102	Q	H	0.0000
103	N	H	-0.4790
104	S	H	-0.6302
105	E	H	-1.8592
106	D	H	0.0000
107	G	H	0.0000
108	S	H	0.0000
109	L	H	0.0000
110	V	H	1.1393
111	G	H	0.1860
112	W	H	0.1307
113	G	H	0.0000
114	Q	H	-1.2073
115	G	H	-0.2779
116	T	H	0.2283
117	L	H	1.3863
118	V	H	0.0000
119	T	H	0.1634
120	V	H	0.0000
121	S	H	-0.0982
122	S	H	-0.2131
123	A	H	-0.0195
124	S	H	-0.2022
125	D	L	-1.7392
126	I	L	-0.3328
127	Q	L	-1.1245
128	M	L	-0.1359
129	T	L	-0.0454
130	Q	L	0.0000
131	S	L	-0.1337
132	P	L	-0.1865
133	S	L	-0.2728
134	S	L	-0.3789
135	L	L	0.1574
136	S	L	-0.4887
137	A	L	0.0000
138	S	L	0.1857
139	V	L	1.1092
140	G	L	-0.3660
141	D	L	-1.0295
142	R	L	-1.9802
143	V	L	0.0000
144	T	L	-0.0206
145	I	L	0.0000
146	T	L	-0.0180
147	S	L	0.0000
148	K	L	-1.0935
149	F	L	0.0000
150	S	L	-0.2067
151	A	L	-0.0531
152	P	L	-0.2722
153	V	L	0.0000
154	D	L	-1.7708
155	Q	L	0.0000
156	V	L	0.0000
157	G	L	0.0000
158	W	L	0.0000
159	Y	L	0.0000
160	Q	L	0.0000
161	Q	L	-0.1951
162	K	L	-0.4834
163	P	L	-0.4193
164	G	L	-0.8279
165	K	L	-1.7842
166	A	L	-0.3056
167	P	L	0.0000
168	K	L	-1.5517
169	L	L	-0.1458
170	L	L	0.0000
171	I	L	0.0000
172	V	L	0.0000
173	Y	L	0.0000
174	K	L	-0.9847
175	D	L	-2.0044
176	G	L	-1.1400
177	K	L	-1.7508
178	W	L	-0.1366
179	T	L	-0.2334
180	R	L	-1.2964
181	A	L	-0.3235
182	G	L	-0.5478
183	G	L	-0.5172
184	V	L	0.0689
185	P	L	-0.1162
186	S	L	-0.2833
187	R	L	-0.3276
188	F	L	0.0000
189	S	L	-0.0649
190	G	L	-0.1050
191	S	L	-0.2664
192	G	L	-0.3475
193	S	L	-0.2922
194	G	L	-0.2289
195	T	L	-0.3784
196	D	L	-1.7877
197	F	L	0.0000
198	T	L	-0.0132
199	L	L	0.0000
200	T	L	-0.0165
201	I	L	0.0000
202	S	L	-0.4662
203	S	L	-0.2240
204	L	L	0.0000
205	Q	L	-0.4724
206	P	L	-0.6634
207	E	L	-1.8660
208	D	L	0.0000
209	F	L	0.2378
210	A	L	0.0000
211	T	L	-0.1845
212	Y	L	0.0000
213	Y	L	0.0000
214	Q	L	0.0000
215	Q	L	0.0000
216	A	L	0.0000
217	Y	L	0.1874
218	S	L	0.2562
219	W	L	1.1936
220	A	L	0.2824
221	S	L	-0.0483
222	G	L	0.0000
223	L	L	0.0000
224	G	L	-0.0229
225	F	L	0.2090
226	G	L	0.0000
227	Q	L	-0.9332
228	G	L	0.0000
229	T	L	0.0000
230	K	L	-1.2680
231	L	L	0.0000
232	E	L	-1.2192
233	I	L	0.4415
234	K	L	-1.4637
235	R	L	-2.1081
236	T	L	-0.0659
237	V	L	1.7581

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	-0.265	3.5736
4.5	-0.2856	3.5736
5.0	-0.3116	3.5736
5.5	-0.338	3.5736
6.0	-0.3593	3.5736
6.5	-0.3706	3.5736
7.0	-0.3708	3.5736
7.5	-0.3631	3.5736
8.0	-0.3511	3.5736
8.5	-0.3365	3.5736
9.0	-0.3193	3.5736