Project name: 7fb50f3d9f505fb

Chain sequence(s)	H: EVQLVQSGAEVKKPGESLKISCKGSGYSFTTYWLGWVRQMPGKGLDWIGIMSPVDSDIRYSPSFQGQVTMSVDKSITTAYLQWNSLKASDTAMYYCARRRPGQGYFDFWGQGTLVTVSSSSTKGPSVFPLAPSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKRVEPKS; L: DIQMTQSPSSLSASVGDRVTITCRASQGISSWLAWYQQKPEKAPKSLIYAASSLQSGVPSRFSGSGSGTDFTLTISSLQPEDFATYYCQQYNIYPYTFGQGTKLEIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRGEC
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]                                                (00:00:04)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:04)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with all chain(s) selected           (00:00:04)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:04)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:09)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:10)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:31:36)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/7fb50f3d9f505fb/tmp/folded.pdb                (00:31:36)
[INFO]       Main:     Simulation completed successfully.                                          (00:38:15)

• Minimal score value: -3.7671
• Maximal score value: 1.3406
• Average score: -0.6937
• Total score value: -299.6721

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	-1.9455
2	I	L	0.0000
3	Q	L	-2.3382
4	M	L	0.0000
5	T	L	-1.4077
6	Q	L	0.0000
7	S	L	-0.7553
8	P	L	-0.4066
9	S	L	-0.6950
10	S	L	-0.6113
11	L	L	-0.4075
12	S	L	-0.7290
13	A	L	0.0000
14	S	L	-1.1689
15	V	L	-0.5254
16	G	L	-1.0305
17	D	L	-1.8214
18	R	L	-2.4466
19	V	L	0.0000
20	T	L	-0.5759
21	I	L	0.0000
22	T	L	-0.7644
23	C	L	0.0000
24	R	L	-2.8212
25	A	L	-2.1706
26	S	L	-2.0837
27	Q	L	-2.2446
28	G	L	-1.4187
29	I	L	0.0000
30	S	L	-0.6805
31	S	L	-0.3416
32	W	L	0.3161
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	-1.3678
39	K	L	-1.8846
40	P	L	-1.9613
41	E	L	-3.0515
42	K	L	-3.1391
43	A	L	-1.8002
44	P	L	0.0000
45	K	L	-1.2268
46	S	L	0.0000
47	L	L	0.0000
48	I	L	0.0000
49	Y	L	0.1894
50	A	L	0.0613
51	A	L	0.0000
52	S	L	-0.1953
53	S	L	0.0732
54	L	L	0.3065
55	Q	L	-0.1577
56	S	L	-0.3110
57	G	L	-0.4587
58	V	L	-0.2831
59	P	L	-0.3292
60	S	L	-0.4524
61	R	L	-0.8681
62	F	L	0.0000
63	S	L	-0.3204
64	G	L	0.0000
65	S	L	-0.6110
66	G	L	-1.0190
67	S	L	-0.9946
68	G	L	-1.1666
69	T	L	-1.7851
70	D	L	-2.1880
71	F	L	0.0000
72	T	L	-0.7295
73	L	L	0.0000
74	T	L	-0.6341
75	I	L	0.0000
76	S	L	-1.5342
77	S	L	-1.3240
78	L	L	0.0000
79	Q	L	-1.1725
80	P	L	-1.5949
81	E	L	-1.6508
82	D	L	0.0000
83	F	L	0.0000
84	A	L	0.0000
85	T	L	-0.6671
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	N	L	0.3413
93	I	L	1.1938
94	Y	L	0.4631
95	P	L	-0.1131
96	Y	L	0.0000
97	T	L	-0.5772
98	F	L	0.0000
99	G	L	0.0000
100	Q	L	-1.6268
101	G	L	0.0000
102	T	L	0.0000
103	K	L	-1.1105
104	L	L	0.0000
105	E	L	-1.2408
106	I	L	0.0000
107	K	L	-1.4962
108	R	L	-1.0898
109	T	L	-0.1502
110	V	L	0.3677
111	A	L	0.1547
112	A	L	-0.1092
113	P	L	0.0000
114	S	L	-0.1692
115	V	L	0.0000
116	F	L	0.0918
117	I	L	0.1252
118	F	L	0.0000
119	P	L	-0.5421
120	P	L	0.0000
121	S	L	-1.5111
122	D	L	-2.5793
123	E	L	-2.2336
124	Q	L	0.0000
125	L	L	-1.9609
126	K	L	-2.5635
127	S	L	-1.6295
128	G	L	-1.2165
129	T	L	-1.0075
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	-1.0186
139	F	L	0.0000
140	Y	L	-1.1106
141	P	L	-1.6996
142	R	L	-2.9804
143	E	L	-3.1791
144	A	L	-2.2567
145	K	L	-2.2728
146	V	L	-1.0275
147	Q	L	-0.6884
148	W	L	0.0000
149	K	L	-0.6452
150	V	L	0.0000
151	D	L	-2.2066
152	N	L	-1.6717
153	A	L	-0.2985
154	L	L	0.7263
155	Q	L	-0.2762
156	S	L	-0.5859
157	G	L	-1.2081
158	N	L	-1.3407
159	S	L	-1.3537
160	Q	L	-1.3959
161	E	L	-1.9179
162	S	L	-0.8434
163	V	L	-0.7806
164	T	L	-1.0533
165	E	L	-2.1031
166	Q	L	0.0000
167	D	L	-2.1285
168	S	L	-2.0608
169	K	L	-2.5658
170	D	L	-1.9924
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	-0.7047
179	L	L	0.0000
180	T	L	-0.4585
181	L	L	-0.7621
182	S	L	-1.1302
183	K	L	-2.1185
184	A	L	-2.0142
185	D	L	-2.9577
186	Y	L	0.0000
187	E	L	-3.4918
188	K	L	-3.7671
189	H	L	-3.3570
190	K	L	-3.2688
191	V	L	-1.6964
192	Y	L	0.0000
193	A	L	0.0000
194	C	L	0.0000
195	E	L	-0.9345
196	V	L	0.0000
197	T	L	-1.1102
198	H	L	0.0000
199	Q	L	-1.7051
200	G	L	-0.4173
201	L	L	-0.2287
202	S	L	-0.4355
203	S	L	-0.3917
204	P	L	-0.4706
205	V	L	0.0882
206	T	L	-0.4651
207	K	L	-0.6929
208	S	L	-0.6761
209	F	L	-1.0553
210	N	L	-2.1178
211	R	L	-2.6190
212	G	L	-2.2740
213	E	L	-2.0869
214	C	L	-0.8392
1	E	H	-2.1233
2	V	H	-1.1017
3	Q	H	-1.3052
4	L	H	0.0000
5	V	H	0.1764
6	Q	H	0.0000
7	S	H	-0.5358
8	G	H	-0.7303
9	A	H	-0.5635
10	E	H	-0.7153
11	V	H	-0.4408
12	K	H	-1.5626
13	K	H	-2.5782
14	P	H	-2.2664
15	G	H	-2.1896
16	E	H	-2.4226
17	S	H	-2.1926
18	L	H	0.0000
19	K	H	-2.0555
20	I	H	0.0000
21	S	H	-0.5441
22	C	H	0.0000
23	K	H	-0.2907
24	G	H	0.0000
25	S	H	-0.7471
26	G	H	-1.2741
27	Y	H	-0.5458
28	S	H	-0.1818
29	F	H	0.0000
30	T	H	0.0699
31	T	H	0.2167
32	Y	H	0.3001
33	W	H	0.3277
34	L	H	0.0000
35	G	H	0.0000
36	W	H	0.0000
37	V	H	0.0000
38	R	H	-0.5892
39	Q	H	-0.7862
40	M	H	-0.7237
41	P	H	-0.8912
42	G	H	-1.3970
43	K	H	-2.2577
44	G	H	-1.5302
45	L	H	0.0000
46	D	H	-0.9535
47	W	H	0.0000
48	I	H	0.0000
49	G	H	0.0000
50	I	H	0.0000
51	M	H	0.0000
52	S	H	0.0000
53	P	H	0.0000
54	V	H	0.4056
55	D	H	-1.3933
56	S	H	-1.0795
57	D	H	-1.3626
58	I	H	-0.6125
59	R	H	-1.1142
60	Y	H	-0.8413
61	S	H	0.0000
62	P	H	-1.2787
63	S	H	-0.9910
64	F	H	0.0000
65	Q	H	-2.0621
66	G	H	-1.6783
67	Q	H	-2.1469
68	V	H	0.0000
69	T	H	-1.0367
70	M	H	0.0000
71	S	H	-0.3938
72	V	H	-0.2439
73	D	H	-0.6467
74	K	H	-1.0477
75	S	H	-0.2713
76	I	H	0.7382
77	T	H	-0.2278
78	T	H	0.0000
79	A	H	0.0000
80	Y	H	-0.5208
81	L	H	0.0000
82	Q	H	-1.6609
83	W	H	0.0000
84	N	H	-2.3976
85	S	H	-2.2275
86	L	H	0.0000
87	K	H	-2.6366
88	A	H	-1.4312
89	S	H	-0.8840
90	D	H	-0.9310
91	T	H	-0.4694
92	A	H	0.0000
93	M	H	0.0582
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	R	H	-0.3403
100	R	H	-0.7097
101	P	H	-0.7519
102	G	H	-0.8506
103	Q	H	-0.7034
104	G	H	0.0000
105	Y	H	0.0000
106	F	H	0.0000
107	D	H	0.0000
108	F	H	0.4657
109	W	H	0.0409
110	G	H	0.0000
111	Q	H	-1.5126
112	G	H	-0.7051
113	T	H	0.0000
114	L	H	-0.0847
115	V	H	0.0000
116	T	H	0.0000
117	V	H	0.0000
118	S	H	-1.2103
119	S	H	-0.9761
120	S	H	-0.7659
121	S	H	-0.7489
122	T	H	-0.6233
123	K	H	-1.1429
124	G	H	-1.3274
125	P	H	-0.5529
126	S	H	-0.2820
127	V	H	0.0000
128	F	H	0.0000
129	P	H	-1.0613
130	L	H	0.0000
131	A	H	-1.1823
132	P	H	0.0000
133	S	H	-0.4602
137	T	H	-0.2724
138	S	H	-0.6256
139	G	H	-0.9334
140	G	H	-0.9082
141	T	H	-0.5850
142	A	H	0.0000
143	A	H	0.0000
144	L	H	0.0000
145	G	H	0.0000
146	C	H	0.0000
147	L	H	0.0000
148	V	H	0.0000
149	K	H	0.0000
150	D	H	-0.2917
151	Y	H	0.0000
152	F	H	-0.2388
153	P	H	0.0000
154	E	H	-0.5809
155	P	H	-0.7891
156	V	H	0.0000
157	T	H	-0.6272
158	V	H	-0.1700
159	S	H	-0.3806
160	W	H	0.0000
161	N	H	-0.8807
162	S	H	-0.6963
163	G	H	-0.4849
164	A	H	-0.2299
165	L	H	-0.0016
166	T	H	-0.1719
167	S	H	-0.1807
168	G	H	-0.2120
169	V	H	0.1671
170	H	H	-0.3170
171	T	H	0.0094
172	F	H	0.0000
173	P	H	-0.2940
174	A	H	0.1765
175	V	H	0.5294
176	L	H	1.3406
177	Q	H	0.3769
178	S	H	-0.0466
179	S	H	-0.1979
180	G	H	0.0442
181	L	H	0.1505
182	Y	H	0.4475
183	S	H	0.2625
184	L	H	0.0000
185	S	H	0.0000
186	S	H	0.0000
187	V	H	0.0000
188	V	H	0.0000
189	T	H	-0.1193
190	V	H	0.0000
191	P	H	-0.5710
192	S	H	-0.6726
193	S	H	-0.7807
194	S	H	0.0000
195	L	H	-0.8845
196	G	H	-1.1396
197	T	H	-0.8602
198	Q	H	-1.5461
199	T	H	-1.3895
200	Y	H	0.0000
201	I	H	-1.2982
202	C	H	0.0000
203	N	H	-1.4468
204	V	H	0.0000
205	N	H	-1.7664
206	H	H	0.0000
207	K	H	-2.7544
208	P	H	-1.5363
209	S	H	-1.7559
210	N	H	-2.4823
211	T	H	-2.0236
212	K	H	-2.6240
213	V	H	-1.6176
214	D	H	-2.5376
215	K	H	-2.2663
216	R	H	-2.7283
217	V	H	0.0000
218	E	H	-2.9404
219	P	H	-1.9656
220	K	H	-2.1963
221	S	H	-1.2754

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	-0.7652	2.6008
4.5	-0.8072	2.5406
5.0	-0.8554	2.4695
5.5	-0.8997	2.3941
6.0	-0.9292	2.3171
6.5	-0.9357	2.2398
7.0	-0.9196	2.1625
7.5	-0.888	2.0861
8.0	-0.8474	2.0121
8.5	-0.7996	1.945
9.0	-0.7448	1.8927