Project name: ac0c3b4f3f20ef0

Chain sequence(s)	H: VQLVQSGAEVKKPGSSVMVSCQASGGLLEDYIINWVRQAPGQGPEWMGGIIPVLGTVHYGPKFQGRVTITADESTDTAYMELSSLRSEDTAMYYCATETALVVSETYLPHYFDNWGQGTLVTVSSASTKGPSVFPLAPSGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKRV; L: DIQMTQSPSSLSAAVGDRVTITCQASQDIVNYLNWYQQKPGKAPKLLIYVASNLETGVPSRFSGSGSGTDFSLTISSLQPEDVATYYCQQYDNLPLTFGGGTKVEIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNR
Selected Chain(s)	H,L
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 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.  (00:00:04)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:04)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:06:01)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/ac0c3b4f3f20ef0/tmp/folded.pdb                (00:06:01)
[INFO]       Main:     Simulation completed successfully.                                          (00:10:14)

• Minimal score value: -4.0089
• Maximal score value: 2.6519
• Average score: -0.6376
• Total score value: -272.9091

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
2	V	H	1.1521
3	Q	H	-0.4127
4	L	H	0.0000
5	V	H	0.5843
6	Q	H	0.0000
7	S	H	-0.3075
8	G	H	-1.2342
9	A	H	-1.4148
10	E	H	-2.1713
11	V	H	-1.2984
12	K	H	-1.8314
13	K	H	-2.3613
14	P	H	-1.8923
15	G	H	-1.5408
16	S	H	-1.2026
17	S	H	-0.8258
18	V	H	0.0000
19	M	H	0.5707
20	V	H	0.0000
21	S	H	0.1524
22	C	H	0.0000
23	Q	H	-0.3905
24	A	H	0.0000
25	S	H	-0.0527
26	G	H	-0.1293
27	G	H	0.0630
28	L	H	0.1586
29	L	H	0.0000
30	E	H	-1.1193
31	D	H	-0.0201
32	Y	H	0.0598
33	I	H	0.0000
34	I	H	0.0000
35	N	H	0.0000
36	W	H	0.0000
37	V	H	0.0000
38	R	H	0.0000
39	Q	H	-0.6367
40	A	H	-0.9966
41	P	H	-1.0504
42	G	H	-1.2119
43	Q	H	-1.7390
44	G	H	-1.0713
45	P	H	0.0000
46	E	H	-0.6491
47	W	H	0.0000
48	M	H	0.0000
49	G	H	0.0000
50	G	H	0.0000
51	I	H	0.0000
52	I	H	0.0000
52A	P	H	-0.3027
53	V	H	0.3024
54	L	H	0.1415
55	G	H	-0.2163
56	T	H	0.1780
57	V	H	0.6293
58	H	H	0.1157
59	Y	H	-0.4752
60	G	H	0.0000
61	P	H	-1.6827
62	K	H	-2.3826
63	F	H	0.0000
64	Q	H	-2.0326
65	G	H	-1.4848
66	R	H	-1.3990
67	V	H	0.0000
68	T	H	-0.4619
69	I	H	0.0000
70	T	H	-0.3202
71	A	H	-0.9924
72	D	H	-1.8197
73	E	H	-2.2897
74	S	H	-1.2258
75	T	H	-0.9791
76	D	H	-1.3039
77	T	H	0.0000
78	A	H	0.0000
79	Y	H	0.0255
80	M	H	0.0000
81	E	H	-0.4589
82	L	H	0.0000
82A	S	H	-0.7984
82B	S	H	-1.1497
82C	L	H	0.0000
83	R	H	-2.9860
84	S	H	-2.2384
85	E	H	-2.5281
86	D	H	0.0000
87	T	H	-0.9473
88	A	H	0.0000
89	M	H	0.0347
90	Y	H	0.0000
91	Y	H	0.0000
92	C	H	0.0000
93	A	H	0.0000
94	T	H	0.0000
95	E	H	0.0000
96	T	H	0.2979
97	A	H	0.0000
98	L	H	2.2277
99	V	H	2.6519
100	V	H	1.4942
100A	S	H	-0.0809
100B	E	H	-1.5572
100C	T	H	-0.6562
100D	Y	H	0.1479
100E	L	H	0.1179
100F	P	H	0.0000
100G	H	H	-0.0563
100H	Y	H	0.1899
100I	F	H	0.0000
101	D	H	-0.9124
102	N	H	-0.5688
103	W	H	-0.6306
104	G	H	0.0000
105	Q	H	-1.3451
106	G	H	-0.6737
107	T	H	0.0000
108	L	H	-0.3811
109	V	H	0.0000
110	T	H	-1.1267
111	V	H	0.0000
112	S	H	-1.1437
113	S	H	-0.9498
114	A	H	-0.6646
115	S	H	-0.7862
116	T	H	-1.1456
117	K	H	-1.5223
118	G	H	-1.4933
119	P	H	-0.6583
120	S	H	-0.4151
121	V	H	0.0000
122	F	H	0.0000
123	P	H	-0.4863
124	L	H	0.0000
125	A	H	0.0067
126	P	H	-0.0496
127	S	H	-0.1956
134	G	H	-0.6092
135	T	H	-0.4889
136	A	H	-0.2120
137	A	H	0.0000
138	L	H	0.0000
139	G	H	0.0000
140	C	H	0.0000
141	L	H	0.0000
142	V	H	0.0000
143	K	H	0.0000
144	D	H	-0.5418
145	Y	H	0.0000
146	F	H	0.0000
147	P	H	0.0000
148	E	H	-0.7122
149	P	H	-0.7243
150	V	H	-0.3222
151	T	H	-0.4440
152	V	H	-0.1994
153	S	H	-0.4155
154	W	H	0.0000
155	N	H	-0.7709
156	S	H	-0.6973
157	G	H	-0.5515
158	A	H	-0.2128
159	L	H	0.0425
160	T	H	-0.1092
161	S	H	-0.1445
162	G	H	-0.0958
163	V	H	0.2386
164	H	H	-0.3157
165	T	H	-0.1609
166	F	H	0.0000
167	P	H	-0.3869
168	A	H	0.2456
169	V	H	0.4910
170	L	H	1.2956
171	Q	H	0.2657
172	S	H	-0.1328
173	S	H	-0.2354
174	G	H	-0.0221
175	L	H	0.1301
176	Y	H	0.6023
177	S	H	0.0000
178	L	H	0.0000
179	S	H	0.0000
180	S	H	0.0000
181	V	H	0.0000
182	V	H	0.0000
183	T	H	-0.1075
184	V	H	0.0000
185	P	H	-0.4384
186	S	H	-0.4624
187	S	H	-0.4932
188	S	H	-0.4064
189	L	H	-0.0830
190	G	H	-0.5332
191	T	H	-0.5602
192	Q	H	-0.7890
193	T	H	-0.4111
194	Y	H	-0.0423
195	I	H	-0.6746
196	C	H	0.0000
197	N	H	-1.5382
198	V	H	0.0000
199	N	H	-1.6266
200	H	H	0.0000
201	K	H	-3.0575
202	P	H	-2.1754
203	S	H	-2.1052
204	N	H	-2.5682
205	T	H	-2.0350
206	K	H	-2.6467
207	V	H	-1.7659
208	D	H	-2.6053
209	K	H	-2.0463
210	R	H	-1.8048
211	V	H	0.1889
1	D	L	-2.4766
2	I	L	0.0000
3	Q	L	-2.0073
4	M	L	0.0000
5	T	L	-1.0359
6	Q	L	-0.7368
7	S	L	-0.7139
8	P	L	-0.6456
9	S	L	-0.8931
10	S	L	-1.0652
11	L	L	-0.7200
12	S	L	-0.9037
13	A	L	-1.0478
14	A	L	-1.0346
15	V	L	-0.3260
16	G	L	-1.0007
17	D	L	-1.9637
18	R	L	-2.4341
19	V	L	0.0000
20	T	L	-0.6807
21	I	L	0.0000
22	T	L	-0.7134
23	C	L	0.0000
24	Q	L	-2.0748
25	A	L	-1.8875
26	S	L	-1.9112
27	Q	L	-2.2643
28	D	L	-2.4345
29	I	L	0.0000
30	V	L	-0.1215
31	N	L	-0.1998
32	Y	L	0.3257
33	L	L	0.0000
34	N	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	-1.7752
40	P	L	-1.4145
41	G	L	-1.7530
42	K	L	-2.4265
43	A	L	-1.5507
44	P	L	0.0000
45	K	L	-1.5599
46	L	L	0.0000
47	L	L	0.0000
48	I	L	0.0000
49	Y	L	0.4393
50	V	L	0.7507
51	A	L	0.0000
52	S	L	-0.3550
53	N	L	-0.3815
54	L	L	-0.0537
55	E	L	-0.7066
56	T	L	-0.5136
57	G	L	-0.5928
58	V	L	0.0000
59	P	L	-0.4156
60	S	L	-0.4715
61	R	L	-0.7055
62	F	L	0.0000
63	S	L	-0.4240
64	G	L	-0.3083
65	S	L	-0.8185
66	G	L	-1.0755
67	S	L	-0.9782
68	G	L	-1.2570
69	T	L	-1.9325
70	D	L	-2.4848
71	F	L	0.0000
72	S	L	-0.7931
73	L	L	0.0000
74	T	L	-0.6134
75	I	L	0.0000
76	S	L	-1.3218
77	S	L	-1.2333
78	L	L	0.0000
79	Q	L	-0.9740
80	P	L	-1.6221
81	E	L	-2.0212
82	D	L	0.0000
83	V	L	0.0000
84	A	L	0.0000
85	T	L	-1.0810
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	Y	L	0.0000
92	D	L	-1.2225
93	N	L	-1.5707
94	L	L	-0.8074
95	P	L	0.0000
96	L	L	0.0000
97	T	L	-0.8471
98	F	L	-0.2845
99	G	L	0.0000
100	G	L	-1.1232
101	G	L	-1.0121
102	T	L	0.0000
103	K	L	-2.0953
104	V	L	0.0000
105	E	L	-1.5680
106	I	L	0.0000
107	K	L	-1.3557
108	R	L	-0.9831
109	T	L	0.1161
110	V	L	1.1571
111	A	L	0.4840
112	A	L	0.1008
113	P	L	0.0000
114	S	L	-0.0235
115	V	L	0.0000
116	F	L	0.2594
117	I	L	0.0871
118	F	L	0.0000
119	P	L	-0.7517
120	P	L	-0.9136
121	S	L	-1.7176
122	D	L	-3.0371
123	E	L	-3.2155
124	Q	L	0.0000
125	L	L	-2.3281
126	K	L	-2.8595
127	S	L	-1.8307
128	G	L	-1.3266
129	T	L	-0.9228
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	-0.5737
139	F	L	0.0000
140	Y	L	0.0000
141	P	L	-1.5636
142	R	L	-2.8430
143	E	L	-3.1610
144	A	L	-2.2619
145	K	L	-2.4184
146	V	L	-1.1676
147	Q	L	-0.6689
148	W	L	0.0000
149	K	L	-0.6497
150	V	L	0.0000
151	D	L	-2.0198
152	N	L	-1.5572
153	A	L	-0.3708
154	L	L	0.6510
155	Q	L	-0.2740
156	S	L	-0.4716
157	G	L	-1.1298
158	N	L	-1.1380
159	S	L	-1.4270
160	Q	L	-1.7751
161	E	L	-2.2895
162	S	L	-0.7614
163	V	L	-0.7391
164	T	L	-1.1064
165	E	L	-2.3570
166	Q	L	0.0000
167	D	L	-2.1363
168	S	L	-2.2876
169	K	L	-2.6575
170	D	L	-2.0306
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	-0.8136
179	L	L	0.0000
180	T	L	-0.3474
181	L	L	-0.6255
182	S	L	-1.2748
183	K	L	-2.3921
184	A	L	-2.1853
185	D	L	-3.2053
186	Y	L	0.0000
187	E	L	-4.0089
188	K	L	-3.7548
189	H	L	-3.1318
190	K	L	-3.2688
191	V	L	-1.8572
192	Y	L	0.0000
193	A	L	-0.9713
194	C	L	0.0000
195	E	L	-0.6576
196	V	L	0.0000
197	T	L	-0.8513
198	H	L	0.0000
199	Q	L	-1.5573
200	G	L	-0.2003
201	L	L	-0.1286
202	S	L	-0.4309
203	S	L	-0.3430
204	P	L	-0.2393
205	V	L	0.1753
206	T	L	-0.3714
207	K	L	-0.6126
208	S	L	-0.9578
209	F	L	-1.1757
210	N	L	-2.3152
211	R	L	-3.0239

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	-0.6431	2.7587
4.5	-0.6937	2.7305
5.0	-0.7533	2.6856
5.5	-0.8115	2.6257
6.0	-0.8577	2.5521
6.5	-0.8829	2.5005
7.0	-0.8852	2.4799
7.5	-0.8714	2.458
8.0	-0.8479	2.4356
8.5	-0.8167	2.4131
9.0	-0.778	2.3905