Project name: 6adefbb9a2ff8d

Chain sequence(s)	H: EVQLVESGGGLVQPGGSLRLSCAASGFTISDYWIHWVRQAPGKGLEWVAGITPAGGYTYYADSVKGRFTISADTSKNTAYLQMNSLRAEDTAVYYCARFVFFLPYAMDYWGQGTLVTVSSASTKGPSVFPLAPSSGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPKSC; L: DIQMTQSPSSLSASVGDRVTITCRASQDVSTAVAWYQQKPGKAPKLLIYSASFLYSGVPSRFSGSGSGTDFTLTISSLQPEDFATYYCQQSYTTPPTFGQGTKVEIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNR
Selected Chain(s)	L,H
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with all chain(s) selected           (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[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                                          (00:03:55)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/6adefbb9a2ff8d/tmp/folded.pdb                 (00:03:55)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:49)

• Minimal score value: -3.5201
• Maximal score value: 3.054
• Average score: -0.6402
• Total score value: -274.6598

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	D	L	-2.2755
2	I	L	0.0000
3	Q	L	-2.3051
4	M	L	0.0000
5	T	L	-1.4079
6	Q	L	0.0000
7	S	L	-0.6785
8	P	L	-0.6023
9	S	L	-0.8402
10	S	L	-0.8250
11	L	L	-0.6079
12	S	L	-0.9526
13	A	L	0.0000
14	S	L	-1.1469
15	V	L	-0.3457
16	G	L	-0.9458
17	D	L	-2.0719
18	R	L	-2.4108
19	V	L	0.0000
20	T	L	-0.6639
21	I	L	0.0000
22	T	L	-0.8252
23	C	L	0.0000
24	R	L	-2.9053
25	A	L	0.0000
26	S	L	-2.4227
27	Q	L	-3.0434
28	D	L	-2.8410
29	V	L	0.0000
30	S	L	-0.8623
31	T	L	-0.1784
32	A	L	0.0000
33	V	L	0.0000
34	A	L	0.0000
35	W	L	0.0000
36	Y	L	0.0000
37	Q	L	0.0000
38	Q	L	0.0000
39	K	L	-1.8225
40	P	L	-1.4045
41	G	L	-1.6206
42	K	L	-2.5012
43	A	L	-1.6347
44	P	L	0.0000
45	K	L	-1.6176
46	L	L	0.0000
47	L	L	0.0000
48	I	L	0.0000
49	Y	L	0.9875
50	S	L	0.6128
51	A	L	0.0000
52	S	L	0.7392
53	F	L	2.1490
54	L	L	1.4323
55	Y	L	0.6218
56	S	L	0.0760
57	G	L	-0.3994
58	V	L	-0.2642
59	P	L	-0.2879
60	S	L	-0.3897
61	R	L	-0.7192
62	F	L	0.0000
63	S	L	0.1484
64	G	L	0.2115
65	S	L	-0.3419
66	G	L	-0.7636
67	S	L	-1.0121
68	G	L	-1.7450
69	T	L	-2.2196
70	D	L	-2.2863
71	F	L	0.0000
72	T	L	-0.7150
73	L	L	0.0000
74	T	L	-0.6208
75	I	L	0.0000
76	S	L	-1.4149
77	S	L	-1.2341
78	L	L	0.0000
79	Q	L	-0.9289
80	P	L	-1.6020
81	E	L	-1.8655
82	D	L	0.0000
83	F	L	-1.2683
84	A	L	0.0000
85	T	L	-0.9516
86	Y	L	0.0000
87	Y	L	0.0000
88	C	L	0.0000
89	Q	L	0.0000
90	Q	L	0.0000
91	S	L	0.0000
92	Y	L	0.5866
93	T	L	-0.3931
94	T	L	-0.1660
95	P	L	-0.5371
96	P	L	0.0000
97	T	L	-0.4838
98	F	L	0.0000
99	G	L	0.0000
100	Q	L	-1.5704
101	G	L	0.0000
102	T	L	0.0000
103	K	L	-1.7658
104	V	L	0.0000
105	E	L	-1.3861
106	I	L	0.0000
107	K	L	-1.8017
108	R	L	-1.1265
109	T	L	-0.2375
110	V	L	0.3530
111	A	L	-0.0743
112	A	L	-0.1125
113	P	L	0.0000
114	S	L	-0.1158
115	V	L	0.0000
116	F	L	0.0616
117	I	L	0.0000
118	F	L	0.0000
119	P	L	-0.8076
120	P	L	0.0000
121	S	L	0.0000
122	D	L	-2.7592
123	E	L	-2.3209
124	Q	L	0.0000
125	L	L	-1.9773
126	K	L	-2.5804
127	S	L	-1.6078
128	G	L	-1.1695
129	T	L	-0.9132
130	A	L	0.0000
131	S	L	0.0000
132	V	L	0.0000
133	V	L	0.0000
134	C	L	0.0000
135	L	L	0.0000
136	L	L	0.0000
137	N	L	0.0000
138	N	L	-0.9026
139	F	L	0.0000
140	Y	L	0.0000
141	P	L	-1.7354
142	R	L	-2.8679
143	E	L	-3.1356
144	A	L	-2.3706
145	K	L	-2.4496
146	V	L	-1.2128
147	Q	L	-0.7350
148	W	L	0.0000
149	K	L	-0.7324
150	V	L	0.0000
151	D	L	-2.0432
152	N	L	-1.6695
153	A	L	-0.4053
154	L	L	0.5786
155	Q	L	-0.4656
156	S	L	-0.8192
157	G	L	-1.4268
158	N	L	-1.8694
159	S	L	-1.6849
160	Q	L	-1.6138
161	E	L	-1.4364
162	S	L	0.0000
163	V	L	-0.7385
164	T	L	-1.1526
165	E	L	-2.1422
166	Q	L	0.0000
167	D	L	-2.1746
168	S	L	-2.2656
169	K	L	-2.6287
170	D	L	-1.9413
171	S	L	0.0000
172	T	L	0.0000
173	Y	L	0.0000
174	S	L	0.0000
175	L	L	0.0000
176	S	L	0.0000
177	S	L	0.0000
178	T	L	-0.7735
179	L	L	0.0000
180	T	L	-0.7454
181	L	L	-0.7936
182	S	L	-0.9601
183	K	L	-1.9579
184	A	L	-1.7963
185	D	L	-2.3944
186	Y	L	0.0000
187	E	L	-3.3821
188	K	L	-3.5201
189	H	L	-3.2670
190	K	L	-3.5165
191	V	L	-2.0987
192	Y	L	0.0000
193	A	L	0.0000
194	C	L	0.0000
195	E	L	0.0000
196	V	L	0.0000
197	T	L	-1.1897
198	H	L	0.0000
199	Q	L	-1.7030
200	G	L	-0.4194
201	L	L	-0.2775
202	S	L	-0.4935
203	S	L	-0.4701
204	P	L	-0.5297
205	V	L	-0.0232
206	T	L	-0.4741
207	K	L	-0.7386
208	S	L	-0.7181
209	F	L	-1.2599
210	N	L	-2.6313
211	R	L	-3.3362
1	E	H	-2.0290
2	V	H	-1.0528
3	Q	H	-1.0784
4	L	H	0.0000
5	V	H	0.4199
6	E	H	0.0000
7	S	H	-0.4507
8	G	H	-0.6774
9	G	H	-0.2977
10	G	H	0.0324
11	L	H	0.0621
12	V	H	-0.5493
13	Q	H	-1.4789
14	P	H	-1.5863
15	G	H	-1.4689
16	G	H	-1.2510
17	S	H	-1.3601
18	L	H	-1.1251
19	R	H	-1.6499
20	L	H	0.0000
21	S	H	-0.3958
22	C	H	0.0000
23	A	H	-0.3312
24	A	H	0.0000
25	S	H	-0.7678
26	G	H	-1.0792
27	F	H	-0.6957
28	T	H	-0.8603
29	I	H	0.0000
30	S	H	-1.1247
31	D	H	-1.7208
32	Y	H	-0.2235
33	W	H	0.2763
34	I	H	0.0000
35	H	H	0.0000
36	W	H	0.0000
37	V	H	0.0000
38	R	H	0.0000
39	Q	H	-0.8956
40	A	H	-1.2163
41	P	H	-1.2614
42	G	H	-1.5499
43	K	H	-2.3632
44	G	H	-1.6254
45	L	H	0.0000
46	E	H	-1.2359
47	W	H	0.0000
48	V	H	0.0000
49	A	H	0.0000
50	G	H	0.0000
51	I	H	1.0248
52	T	H	0.0000
53	P	H	0.5281
54	A	H	0.1243
55	G	H	-0.1470
56	G	H	0.2870
57	Y	H	1.2941
58	T	H	1.0075
59	Y	H	0.5201
60	Y	H	-0.5694
61	A	H	-1.3893
62	D	H	-2.3818
63	S	H	-1.7519
64	V	H	0.0000
65	K	H	-2.5293
66	G	H	-1.8666
67	R	H	-1.7794
68	F	H	0.0000
69	T	H	-0.9367
70	I	H	-0.0261
71	S	H	-0.2548
72	A	H	-0.5814
73	D	H	-1.3280
74	T	H	-1.4274
75	S	H	-1.4018
76	K	H	-2.1854
77	N	H	-1.4906
78	T	H	0.0000
79	A	H	0.0000
80	Y	H	0.0000
81	L	H	0.0000
82	Q	H	-1.7199
83	M	H	0.0000
84	N	H	-2.2087
85	S	H	-1.5143
86	L	H	0.0000
87	R	H	-2.2171
88	A	H	-1.6642
89	E	H	-2.2398
90	D	H	0.0000
91	T	H	-0.6939
92	A	H	0.0000
93	V	H	0.0158
94	Y	H	0.0000
95	Y	H	0.0000
96	C	H	0.0000
97	A	H	0.0000
98	R	H	0.0000
99	F	H	0.0000
100	V	H	0.0000
101	F	H	3.0540
102	F	H	2.9895
103	L	H	2.1790
104	P	H	1.8680
105	Y	H	1.3620
106	A	H	0.0000
107	M	H	0.0000
108	D	H	0.0000
109	Y	H	-0.1537
110	W	H	-0.3072
111	G	H	0.0000
112	Q	H	-1.3993
113	G	H	-0.6954
114	T	H	-0.0533
115	L	H	0.2625
116	V	H	0.0000
117	T	H	0.0000
118	V	H	0.0000
119	S	H	-0.8626
120	S	H	-0.6647
121	A	H	-0.4661
122	S	H	-0.6154
123	T	H	-0.8556
124	K	H	-1.4622
125	G	H	-1.5366
126	P	H	0.0000
127	S	H	-0.4025
128	V	H	0.0000
129	F	H	-0.5504
130	P	H	-1.1373
131	L	H	0.0000
132	A	H	-1.2535
133	P	H	0.0000
134	S	H	-0.6466
135	S	H	-0.1670
141	G	H	-0.6257
142	T	H	-0.4672
143	A	H	-0.2389
144	A	H	0.0000
145	L	H	0.0000
146	G	H	0.0000
147	C	H	0.0000
148	L	H	0.0000
149	V	H	0.0000
150	K	H	0.0000
151	D	H	-0.4830
152	Y	H	0.0000
153	F	H	0.0000
154	P	H	0.0000
155	E	H	-0.5848
156	P	H	-0.7634
157	V	H	-0.7731
158	T	H	-0.7384
159	V	H	-0.4068
160	S	H	-0.4373
161	W	H	0.0000
162	N	H	-0.7775
163	S	H	-0.6975
164	G	H	-0.5843
165	A	H	-0.2550
166	L	H	0.0098
167	T	H	-0.1525
168	S	H	-0.1454
169	G	H	-0.0964
170	V	H	0.1928
171	H	H	-0.3340
172	T	H	-0.1843
173	F	H	0.0000
174	P	H	-0.2622
175	A	H	0.2629
176	V	H	0.5570
177	L	H	1.1778
178	Q	H	0.1257
179	S	H	-0.1697
180	S	H	-0.2146
181	G	H	-0.0251
182	L	H	0.0337
183	Y	H	0.4251
184	S	H	0.1958
185	L	H	0.0000
186	S	H	0.0000
187	S	H	0.0000
188	V	H	0.0000
189	V	H	0.0000
190	T	H	-0.1200
191	V	H	0.0000
192	P	H	-0.5842
193	S	H	-0.4952
194	S	H	-0.6085
195	S	H	-0.6547
196	L	H	-0.9275
197	G	H	-1.2469
198	T	H	-1.0522
199	Q	H	-1.6006
200	T	H	-1.2671
201	Y	H	0.0000
202	I	H	-1.1647
203	C	H	0.0000
204	N	H	-1.5762
205	V	H	0.0000
206	N	H	-2.2770
207	H	H	0.0000
208	K	H	-2.7953
209	P	H	-1.6589
210	S	H	-1.9317
211	N	H	-2.5900
212	T	H	-2.1827
213	K	H	-2.7620
214	V	H	-1.6706
215	D	H	-2.5871
216	K	H	-1.9899
217	K	H	-2.5303
218	V	H	0.0000
219	E	H	-2.9721
220	P	H	-1.8422
221	K	H	-2.3318
222	S	H	-0.9373
223	C	H	-0.0106

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	-0.6406	6.8284
4.5	-0.6817	6.8284
5.0	-0.7285	6.8284
5.5	-0.7719	6.8284
6.0	-0.8015	6.8284
6.5	-0.8086	6.8284
7.0	-0.7941	6.8284
7.5	-0.7657	6.8283
8.0	-0.7297	6.8283
8.5	-0.6874	6.8282
9.0	-0.6381	6.8279