Project name: 9aceeb96182e954

Chain sequence(s)	H: EVQLLESGGGLVQPGGSLRLSCAVSGFTFNSFAMSWVRQAPGKGLEWVSAISGSGGGTYYADSVKGRFTISRDNSKNTLYLQMNSLRAEDTAVYFCAKDKILWFGEPVFDYWGQGTLVTVSSASTKGPSVFTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKRVEP; L: EIVLTQSPATLSLSPGERATLSCRASQSVSSYLAWYQQKPGQAPRLLIYDASNRATGIPARFSGSGSGTDFTLTISSLEPEDFAVYYCQQRSNWPPTFGQGTKVEIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRGE
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]                                                (00:00:03)
[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 all 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.  (00:00:05)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:05)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:07:07)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/9aceeb96182e954/tmp/folded.pdb                (00:07:07)
[INFO]       Main:     Simulation completed successfully.                                          (00:11:03)

• Minimal score value: -2.0873
• Maximal score value: 1.8187
• Average score: -0.2663
• Total score value: -112.6629

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	-1.7259
2	V	H	0.0261
3	Q	H	-0.3704
4	L	H	0.0000
5	L	H	1.5477
6	E	H	0.0000
7	S	H	-0.2868
8	G	H	-0.5286
9	G	H	-0.2360
10	G	H	-0.0303
11	L	H	0.3931
12	V	H	0.0000
13	Q	H	-1.2292
14	P	H	-0.4748
15	G	H	-0.5108
16	G	H	0.0000
17	S	H	-0.2457
18	L	H	-0.0943
19	R	H	-1.8548
20	L	H	0.0000
21	S	H	-0.0163
22	C	H	0.0000
23	A	H	0.0396
24	V	H	0.0000
25	S	H	-0.1657
26	G	H	-0.3580
27	F	H	0.1908
28	T	H	-0.0172
29	F	H	0.0000
30	N	H	-1.3110
31	S	H	-0.3530
32	F	H	0.2106
33	A	H	0.0000
34	M	H	0.0000
35	S	H	0.0000
36	W	H	0.0000
37	V	H	0.0000
38	R	H	0.0000
39	Q	H	-0.1391
40	A	H	-0.0596
41	P	H	-0.3392
42	G	H	-0.8243
43	K	H	-1.8121
44	G	H	-0.4607
45	L	H	0.0000
46	E	H	-1.0697
47	W	H	0.0000
48	V	H	0.0000
49	S	H	0.0000
50	A	H	0.0000
51	I	H	0.0000
52	S	H	-0.0585
53	G	H	-0.2424
54	S	H	-0.2509
55	G	H	-0.2779
56	G	H	-0.5132
57	G	H	-0.1989
58	T	H	0.0600
59	Y	H	0.6734
60	Y	H	0.4010
61	A	H	0.0000
62	D	H	-1.8042
63	S	H	-0.4089
64	V	H	0.0000
65	K	H	-1.7864
66	G	H	-0.8140
67	R	H	-0.2640
68	F	H	0.0000
69	T	H	-0.0458
70	I	H	0.0000
71	S	H	-0.0968
72	R	H	-0.2973
73	D	H	-0.4629
74	N	H	-0.5490
75	S	H	-0.5957
76	K	H	-1.8209
77	N	H	-0.8056
78	T	H	0.0000
79	L	H	0.0000
80	Y	H	0.1535
81	L	H	0.0000
82	Q	H	-0.7021
83	M	H	0.0000
84	N	H	-1.3043
85	S	H	-0.3886
86	L	H	0.0000
87	R	H	-1.4478
88	A	H	-0.5459
89	E	H	-1.8092
90	D	H	0.0000
91	T	H	-0.0164
92	A	H	0.0000
93	V	H	0.4577
94	Y	H	0.0000
95	F	H	0.0000
96	C	H	0.0000
97	A	H	0.0000
98	K	H	0.0000
99	D	H	0.0000
100	K	H	-0.3466
101	I	H	0.4338
102	L	H	1.8041
103	W	H	1.5791
104	F	H	0.7946
105	G	H	-0.0572
106	E	H	-0.3133
107	P	H	0.0000
108	V	H	0.0000
109	F	H	0.0000
110	D	H	-0.2206
111	Y	H	0.6528
112	W	H	0.2525
113	G	H	0.0000
114	Q	H	-0.9654
115	G	H	-0.2428
116	T	H	0.0000
117	L	H	0.2516
118	V	H	0.0000
119	T	H	0.0353
120	V	H	0.0000
121	S	H	-0.0817
122	S	H	-0.2138
123	A	H	-0.0412
124	S	H	-0.2130
125	T	H	-0.2432
126	K	H	-0.9252
127	G	H	-0.2926
128	P	H	-0.0663
129	S	H	-0.1032
130	V	H	0.0000
131	F	H	0.3633
144	T	H	-0.1304
145	A	H	-0.0236
146	A	H	0.0101
147	L	H	0.0000
148	G	H	-0.0686
149	C	H	0.0000
150	L	H	0.1852
151	V	H	0.0000
152	K	H	0.0000
153	D	H	-0.3632
154	Y	H	0.0000
155	F	H	0.0000
156	P	H	0.0000
157	E	H	-0.4739
158	P	H	-0.2458
159	V	H	0.1806
160	T	H	0.0447
161	V	H	0.1932
162	S	H	-0.0371
163	W	H	0.0000
164	N	H	-0.3303
165	S	H	-0.3295
166	G	H	-0.3748
167	A	H	0.0435
168	L	H	0.2636
169	T	H	-0.0612
170	S	H	-0.2701
171	G	H	-0.2113
172	V	H	0.2996
173	H	H	-0.0523
174	T	H	-0.0556
175	F	H	0.0000
176	P	H	-0.1750
177	A	H	0.0289
178	V	H	0.5472
179	L	H	1.5035
180	Q	H	0.0548
181	S	H	-0.2843
182	S	H	-0.3014
183	G	H	-0.2648
184	L	H	0.1935
185	Y	H	0.4712
186	S	H	0.0000
187	L	H	0.0000
188	S	H	0.0000
189	S	H	0.0000
190	V	H	0.0000
191	V	H	0.0000
192	T	H	-0.0105
193	V	H	0.0000
194	P	H	-0.3040
195	S	H	-0.3072
196	S	H	-0.2565
197	S	H	-0.0047
198	L	H	0.2293
199	G	H	-0.4207
200	T	H	-0.3750
201	Q	H	-1.2236
202	T	H	-0.2889
203	Y	H	0.0000
204	I	H	0.1590
205	C	H	0.0000
206	N	H	-0.2796
207	V	H	0.0000
208	N	H	-0.6467
209	H	H	0.0000
210	K	H	-1.8681
211	P	H	-0.4252
212	S	H	-0.3232
213	N	H	-1.4875
214	T	H	-0.5616
215	K	H	-1.6880
216	V	H	-0.1372
217	D	H	-1.0562
218	K	H	-0.9391
219	R	H	-1.7923
220	V	H	-0.3144
221	E	H	-1.8022
222	P	H	-0.5844
1	E	L	-1.7740
2	I	L	0.2420
3	V	L	1.8187
4	L	L	0.0000
5	T	L	-0.0673
6	Q	L	0.0000
7	S	L	-0.2228
8	P	L	-0.0824
9	A	L	0.0354
10	T	L	-0.0106
11	L	L	0.2390
12	S	L	-0.0139
13	L	L	0.2128
14	S	L	-0.1803
15	P	L	-0.2391
16	G	L	-0.7328
17	E	L	-1.6143
18	R	L	-2.0694
19	A	L	0.0000
20	T	L	-0.0727
21	L	L	0.0000
22	S	L	-0.0375
23	C	L	0.0000
24	R	L	-1.7019
25	A	L	-0.3243
26	S	L	-0.3872
27	Q	L	-1.2686
28	S	L	-0.4576
29	V	L	0.0000
30	S	L	-0.2498
31	S	L	-0.0191
32	Y	L	0.5558
33	L	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	-0.3699
40	P	L	-0.2460
41	G	L	-0.7039
42	Q	L	-1.2821
43	A	L	-0.2134
44	P	L	0.0000
45	R	L	-1.8345
46	L	L	0.0000
47	L	L	0.0000
48	I	L	0.0000
49	Y	L	0.1183
50	D	L	-0.2932
51	A	L	0.0000
52	S	L	-0.4445
53	N	L	-1.4799
54	R	L	-1.1460
55	A	L	-0.1753
56	T	L	-0.1560
57	G	L	-0.4401
58	I	L	0.1086
59	P	L	-0.0680
60	A	L	-0.0433
61	R	L	-0.4319
62	F	L	0.0000
63	S	L	-0.1005
64	G	L	0.0000
65	S	L	-0.2787
66	G	L	-0.4285
67	S	L	-0.2747
68	G	L	-0.2479
69	T	L	-0.2553
70	D	L	-1.1283
71	F	L	0.0000
72	T	L	-0.0226
73	L	L	0.0000
74	T	L	-0.0248
75	I	L	0.0000
76	S	L	-0.3895
77	S	L	-0.2378
78	L	L	0.0000
79	E	L	-1.2138
80	P	L	-0.4711
81	E	L	-1.1454
82	D	L	0.0000
83	F	L	0.0000
84	A	L	0.0000
85	V	L	0.0284
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	R	L	0.0000
92	S	L	-0.2998
93	N	L	-1.2437
94	W	L	-0.0270
95	P	L	0.0088
96	P	L	0.0000
97	T	L	0.0000
98	F	L	0.1910
99	G	L	0.0000
100	Q	L	-1.1983
101	G	L	0.0000
102	T	L	0.0000
103	K	L	-1.0036
104	V	L	0.0000
105	E	L	-0.2625
106	I	L	0.0000
107	K	L	-0.9271
108	R	L	-0.7692
109	T	L	0.0336
110	V	L	1.1633
111	A	L	0.2315
112	A	L	0.0028
113	P	L	0.0000
114	S	L	-0.1486
115	V	L	0.0000
116	F	L	0.2799
117	I	L	0.3841
118	F	L	0.3817
119	P	L	-0.1209
120	P	L	-0.0684
121	S	L	-0.3848
122	D	L	-1.9792
123	E	L	-1.4972
124	Q	L	0.0000
125	L	L	-0.0768
126	K	L	-1.8021
127	S	L	-0.5750
128	G	L	-0.3380
129	T	L	-0.1559
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	-0.5089
139	F	L	0.0000
140	Y	L	0.0000
141	P	L	-0.3076
142	R	L	-1.8197
143	E	L	-2.0873
144	A	L	-0.6373
145	K	L	-1.6610
146	V	L	-0.2098
147	Q	L	-0.5133
148	W	L	0.0000
149	K	L	-0.2456
150	V	L	0.0000
151	D	L	-0.6923
152	N	L	-1.3497
153	A	L	-0.0070
154	L	L	0.9356
155	Q	L	-0.1326
156	S	L	-0.3518
157	G	L	-0.5579
158	N	L	-0.3817
159	S	L	-0.2670
160	Q	L	-1.1493
161	E	L	-1.9721
162	S	L	-0.2507
163	V	L	0.6064
164	T	L	-0.1029
165	E	L	-1.1166
166	Q	L	0.0000
167	D	L	-0.5938
168	S	L	-0.5953
169	K	L	-1.9128
170	D	L	-1.4407
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	-0.0095
179	L	L	0.0000
180	T	L	0.0057
181	L	L	0.1353
182	S	L	-0.2324
183	K	L	-0.6646
184	A	L	-0.3886
185	D	L	-1.7786
186	Y	L	0.0000
187	E	L	-1.8349
188	K	L	-2.0553
189	H	L	-1.0461
190	K	L	-1.7015
191	V	L	0.0535
192	Y	L	0.0000
193	A	L	0.0000
194	C	L	0.0000
195	E	L	-0.3220
196	V	L	0.0000
197	T	L	-0.0766
198	H	L	0.0000
199	Q	L	-1.2398
200	G	L	-0.3900
201	L	L	0.2006
202	S	L	-0.1997
203	S	L	-0.2942
204	P	L	-0.1785
205	V	L	0.4819
206	T	L	-0.1578
207	K	L	-0.9482
208	S	L	-0.2969
209	F	L	0.1625
210	N	L	-0.3576
211	R	L	-0.7130
212	G	L	-0.9047
213	E	L	-1.9056

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	-0.2574	4.038
4.5	-0.2735	4.038
5.0	-0.2935	4.038
5.5	-0.3137	4.038
6.0	-0.3296	4.038
6.5	-0.3373	4.038
7.0	-0.3356	4.038
7.5	-0.3272	4.038
8.0	-0.3152	4.038
8.5	-0.3006	4.038
9.0	-0.2839	4.038