Project name: 9f58ca55ed53464

Chain sequence(s)	A: RTPSDKPVAHVVANPQAEGQLQWLNDRANALLANGVELRDNQLVVPSEGLYLIYSQVLFKGQGCPSTHVLLTHTISRIAVSYQTKVNLLSAIKSPCQRETPEGAEAKPWYEPIYLGGVFQLEKGDRLSAEINRPDYLDFAESGQVYFGIIAL; H: EVQLVESGGGLVQPGRSLRLSCAASGFTFDDYAMHWVRQAPGKGLEWVSAITWNSGHIDYADSVEGRFTISRDNAKNSLYLDMNSLRAEDTAVYYCAKVSYLSTASSLDYWGQGTLVTVSSASTKGPSVFPLAPSSGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKI; L: DIQMTQSPSSLSASVGDRVTITCRASQGIRNYLAWYQQKPGKAPKLLIYAASTLQSGVPSRFSGSGSGTDFTLTISSLQPEDVATYYCQRYNRAPYTFGQGTKVEIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRGE
Selected Chain(s)	A,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]                                                (00:00:01)
[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                                          (00:05:34)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/9f58ca55ed53464/tmp/folded.pdb                (00:05:34)
[INFO]       Main:     Simulation completed successfully.                                          (00:08:07)

• Minimal score value: -3.6322
• Maximal score value: 1.8857
• Average score: -0.7263
• Total score value: -420.5556

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
6	R	A	-1.8351
7	T	A	-1.5511
8	P	A	-1.4507
9	S	A	-1.8398
10	D	A	-2.7311
11	K	A	-1.8629
12	P	A	-1.0637
13	V	A	0.0000
14	A	A	0.0000
15	H	A	-0.0272
16	V	A	0.0000
17	V	A	-0.6849
18	A	A	0.0000
19	N	A	-1.2286
20	P	A	-1.2715
21	Q	A	-2.1160
22	A	A	-1.7790
23	E	A	-2.5158
24	G	A	-2.1016
25	Q	A	-2.5010
26	L	A	0.0000
27	Q	A	-1.8372
28	W	A	0.0000
29	L	A	-0.9321
30	N	A	-1.8922
31	D	A	-2.5591
32	R	A	-2.2014
33	A	A	-1.4385
34	N	A	-1.7688
35	A	A	-1.1620
36	L	A	-0.5932
37	L	A	-0.3164
38	A	A	-1.0328
39	N	A	-1.7403
40	G	A	-1.3009
41	V	A	0.0000
42	E	A	-1.6753
43	L	A	-1.7424
44	R	A	-3.1094
45	D	A	-3.1699
46	N	A	-2.3845
47	Q	A	-2.0421
48	L	A	0.0000
49	V	A	0.0000
50	V	A	0.0000
51	P	A	-1.8167
52	S	A	-2.1745
53	E	A	-3.3022
54	G	A	-1.2646
55	L	A	0.6051
56	Y	A	0.0000
57	L	A	1.4523
58	I	A	0.0000
59	Y	A	0.6118
60	S	A	0.0000
61	Q	A	0.2795
62	V	A	0.0000
63	L	A	0.0000
64	F	A	0.0000
65	K	A	0.0000
66	G	A	0.0000
67	Q	A	-0.9386
68	G	A	-1.6864
69	C	A	-1.8757
70	P	A	-1.5665
71	S	A	-1.1811
72	T	A	-1.9978
73	H	A	-1.6466
74	V	A	-0.2376
75	L	A	0.7852
76	L	A	0.0000
77	T	A	0.4522
78	H	A	0.0000
79	T	A	-0.1107
80	I	A	0.0000
81	S	A	0.0000
82	R	A	-0.3933
83	I	A	-0.3844
84	A	A	0.0000
85	V	A	0.0761
86	S	A	0.3112
87	Y	A	0.8020
88	Q	A	-0.6676
89	T	A	-0.4363
90	K	A	-1.0996
91	V	A	0.5910
92	N	A	-0.6297
93	L	A	0.0400
94	L	A	0.2327
95	S	A	0.1075
96	A	A	1.0355
97	I	A	1.8011
98	K	A	0.5594
99	S	A	-0.1938
100	P	A	0.0000
101	C	A	-1.5134
102	Q	A	-2.7636
103	R	A	-3.6322
104	E	A	-3.5954
105	T	A	-2.7379
106	P	A	-2.5303
107	E	A	-2.6471
108	G	A	-1.6574
109	A	A	-1.6713
110	E	A	-2.2523
111	A	A	-1.8678
112	K	A	-1.9773
113	P	A	-0.5535
114	W	A	-0.1712
115	Y	A	0.1919
116	E	A	-0.2575
117	P	A	-0.0610
118	I	A	0.0000
119	Y	A	1.1827
120	L	A	0.0000
121	G	A	0.4275
122	G	A	0.7135
123	V	A	1.7907
124	F	A	0.4819
125	Q	A	-1.1291
126	L	A	0.0000
127	E	A	-3.2532
128	K	A	-3.1459
129	G	A	-1.6434
130	D	A	0.0000
131	R	A	-2.0201
132	L	A	0.0000
133	S	A	0.0000
134	A	A	0.0000
135	E	A	-1.5156
136	I	A	-0.9216
137	N	A	-1.1276
138	R	A	-1.3702
139	P	A	-1.6907
140	D	A	-1.4697
141	Y	A	-0.6294
142	L	A	0.0000
143	D	A	0.0000
144	F	A	0.0000
145	A	A	0.0000
146	E	A	-0.5136
147	S	A	-0.7267
148	G	A	-0.9127
149	Q	A	-0.5602
150	V	A	0.0000
151	Y	A	0.1188
152	F	A	0.0000
153	G	A	0.0000
154	I	A	0.0000
155	I	A	1.1470
156	A	A	0.5100
157	L	A	1.8857
1	D	L	-2.6593
2	I	L	0.0000
3	Q	L	-2.3059
4	M	L	0.0000
5	T	L	-1.5527
6	Q	L	0.0000
7	S	L	-0.7801
8	P	L	-0.6652
9	S	L	-0.9162
10	S	L	-0.9530
11	L	L	-0.5711
12	S	L	-0.8720
13	A	L	-1.2829
14	S	L	-1.4271
15	V	L	-0.8034
16	G	L	-1.2700
17	D	L	-2.2224
18	R	L	-2.5094
19	V	L	0.0000
20	T	L	-0.5044
21	I	L	0.0000
22	T	L	-1.0011
23	C	L	0.0000
24	R	L	-3.0870
25	A	L	0.0000
26	S	L	-2.1142
27	Q	L	-2.5081
28	G	L	-1.8440
29	I	L	0.0000
30	R	L	-1.1808
31	N	L	-0.8471
32	Y	L	0.0000
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	-1.8927
40	P	L	-1.4806
41	G	L	-1.7803
42	K	L	-2.5531
43	A	L	-1.6752
44	P	L	0.0000
45	K	L	-1.6214
46	L	L	0.0000
47	L	L	0.0000
48	I	L	0.0000
49	Y	L	0.0000
50	A	L	0.0000
51	A	L	0.0000
52	S	L	-0.5033
53	T	L	0.0000
54	L	L	-0.2120
55	Q	L	-0.6702
56	S	L	-0.4727
57	G	L	-0.6195
58	V	L	0.0000
59	P	L	-0.4586
60	S	L	-0.5060
61	R	L	-0.7744
62	F	L	0.0000
63	S	L	-0.2671
64	G	L	0.0000
65	S	L	-0.7048
66	G	L	-1.2877
67	S	L	-1.1204
68	G	L	-1.5517
69	T	L	-2.1896
70	D	L	-2.9494
71	F	L	0.0000
72	T	L	-0.8560
73	L	L	0.0000
74	T	L	-0.5663
75	I	L	0.0000
76	S	L	-1.4064
77	S	L	-1.3731
78	L	L	0.0000
79	Q	L	-1.3188
80	P	L	-1.8261
81	E	L	-2.1390
82	D	L	0.0000
83	V	L	0.0000
84	A	L	0.0000
85	T	L	-0.9893
86	Y	L	0.0000
87	Y	L	0.0000
88	C	L	0.0000
89	Q	L	0.0000
90	R	L	0.0000
91	Y	L	0.0000
92	N	L	0.0000
93	R	L	0.0000
94	A	L	-0.1401
95	P	L	-0.6670
96	Y	L	0.0000
97	T	L	-0.6489
98	F	L	0.0000
99	G	L	0.0000
100	Q	L	-1.4560
101	G	L	0.0000
102	T	L	0.0000
103	K	L	-1.7304
104	V	L	0.0000
105	E	L	-1.6906
106	I	L	0.0000
107	K	L	-1.9323
108	R	L	-1.0583
109	T	L	-0.1506
110	V	L	0.4108
111	A	L	0.0596
112	A	L	-0.0533
113	P	L	0.0000
114	S	L	-0.0323
115	V	L	0.0760
116	F	L	0.1118
117	I	L	0.0000
118	F	L	0.0000
119	P	L	-0.7663
120	P	L	-0.8367
121	S	L	-1.6671
122	D	L	-3.1460
123	E	L	-3.3380
124	Q	L	0.0000
125	L	L	-2.1258
126	K	L	-3.0181
127	S	L	-1.9038
128	G	L	-1.4233
129	T	L	-1.0132
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	-0.7007
139	F	L	0.0000
140	Y	L	-0.9762
141	P	L	-1.5710
142	R	L	-2.6593
143	E	L	-3.1095
144	A	L	-2.2135
145	K	L	-2.2475
146	V	L	-1.1140
147	Q	L	-0.5161
148	W	L	0.0000
149	K	L	-0.5500
150	V	L	0.0000
151	D	L	-2.0504
152	N	L	-1.5328
153	A	L	-0.3300
154	L	L	0.6450
155	Q	L	-0.3510
156	S	L	-0.5626
157	G	L	-1.1902
158	N	L	-1.7967
159	S	L	-1.6295
160	Q	L	-1.6689
161	E	L	-2.1752
162	S	L	-1.0294
163	V	L	-0.7769
164	T	L	-1.0322
165	E	L	-2.0911
166	Q	L	0.0000
167	D	L	-2.1741
168	S	L	-2.3906
169	K	L	-2.5875
170	D	L	-1.7780
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	-0.8942
179	L	L	0.0000
180	T	L	-0.7935
181	L	L	0.0000
182	S	L	-0.9829
183	K	L	-1.9127
184	A	L	-1.6423
185	D	L	-2.0671
186	Y	L	0.0000
187	E	L	-3.5172
188	K	L	-3.3091
189	H	L	-2.9036
190	K	L	-2.9484
191	V	L	-1.4792
192	Y	L	0.0000
193	A	L	0.0000
194	C	L	0.0000
195	E	L	-0.8048
196	V	L	0.0000
197	T	L	-1.0855
198	H	L	0.0000
199	Q	L	-1.7006
200	G	L	-0.3940
201	L	L	-0.2852
202	S	L	-0.4750
203	S	L	-0.4105
204	P	L	-0.5092
205	V	L	-0.0139
206	T	L	-0.4448
207	K	L	-0.7241
208	S	L	-0.8640
209	F	L	-1.0616
210	N	L	-1.9238
211	R	L	-2.1100
212	G	L	-1.8993
213	E	L	-2.3595
1	E	H	-2.1235
2	V	H	-1.0333
3	Q	H	-1.0294
4	L	H	0.0000
5	V	H	1.1139
6	E	H	0.1547
7	S	H	-0.4271
8	G	H	-0.9607
9	G	H	-0.7541
10	G	H	-0.4149
11	L	H	-0.0914
12	V	H	0.0000
13	Q	H	-1.9651
14	P	H	-2.0307
15	G	H	-2.2025
16	R	H	-2.7756
17	S	H	-2.1027
18	L	H	-1.3957
19	R	H	-1.9929
20	L	H	0.0000
21	S	H	-0.3323
22	C	H	0.0000
23	A	H	-0.0327
24	A	H	0.0000
25	S	H	-0.9714
26	G	H	-1.3083
27	F	H	-0.8818
28	T	H	-0.9718
29	F	H	0.0000
30	D	H	-2.0931
31	D	H	-1.8922
32	Y	H	-0.4010
33	A	H	0.0000
34	M	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	-0.5693
40	A	H	-0.9888
41	P	H	-0.8662
42	G	H	-1.2052
43	K	H	-1.7575
44	G	H	-1.2266
45	L	H	0.0000
46	E	H	-0.8068
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	T	H	0.0000
53	W	H	-0.8436
54	N	H	-1.7875
55	S	H	-0.8005
56	G	H	-0.8538
57	H	H	-0.3929
58	I	H	0.2244
59	D	H	-0.3326
60	Y	H	-0.8612
61	A	H	-1.4150
62	D	H	-2.4200
63	S	H	-1.4561
64	V	H	-1.5326
65	E	H	-2.3660
66	G	H	-1.5914
67	R	H	-1.3901
68	F	H	0.0000
69	T	H	-0.7324
70	I	H	0.0000
71	S	H	-0.1291
72	R	H	-0.9462
73	D	H	-1.5007
74	N	H	-1.8839
75	A	H	-1.3530
76	K	H	-2.1528
77	N	H	-1.7625
78	S	H	0.0000
79	L	H	0.0000
80	Y	H	-0.3290
81	L	H	0.0000
82	D	H	-1.0966
83	M	H	0.0000
84	N	H	-1.8658
85	S	H	-1.8783
86	L	H	0.0000
87	R	H	-3.0074
88	A	H	-1.8825
89	E	H	-2.3827
90	D	H	0.0000
91	T	H	-0.8917
92	A	H	0.0000
93	V	H	0.1199
94	Y	H	0.0000
95	Y	H	0.0000
96	C	H	0.0000
97	A	H	0.0000
98	K	H	0.0000
99	V	H	0.0000
100	S	H	0.4645
101	Y	H	0.6164
102	L	H	0.8452
103	S	H	0.0000
104	T	H	0.0000
105	A	H	0.0000
106	S	H	0.0000
107	S	H	0.0000
108	L	H	0.0000
109	D	H	-0.3557
110	Y	H	-0.2483
111	W	H	0.0000
112	G	H	0.0000
113	Q	H	-1.3508
114	G	H	-0.6577
115	T	H	-0.1242
116	L	H	-0.0573
117	V	H	0.0000
118	T	H	-0.4924
119	V	H	0.0000
120	S	H	-0.7445
121	S	H	-0.6231
122	A	H	-0.3618
123	S	H	-0.4809
124	T	H	-0.7963
125	K	H	-1.0202
126	G	H	-1.3028
127	P	H	-0.6024
128	S	H	-0.4648
129	V	H	0.0000
130	F	H	0.0000
131	P	H	-0.7125
132	L	H	0.0000
133	A	H	-0.1876
134	P	H	-0.1318
135	S	H	-0.4690
136	S	H	-0.5877
142	G	H	-0.6295
143	T	H	-0.4945
144	A	H	-0.2894
145	A	H	0.0000
146	L	H	0.0000
147	G	H	0.0000
148	C	H	0.0000
149	L	H	0.0000
150	V	H	0.0000
151	K	H	0.0000
152	D	H	-0.4348
153	Y	H	0.0000
154	F	H	-0.1681
155	P	H	0.0000
156	E	H	-0.6414
157	P	H	-0.7701
158	V	H	0.0000
159	T	H	-0.7237
160	V	H	-0.3271
161	S	H	-0.4728
162	W	H	0.0000
163	N	H	-0.7692
164	S	H	-0.6958
165	G	H	-0.5337
166	A	H	-0.1782
167	L	H	0.0254
168	T	H	-0.1463
169	S	H	-0.1312
170	G	H	-0.1138
171	V	H	0.1958
172	H	H	-0.2671
173	T	H	0.0212
174	F	H	0.0000
175	P	H	-0.2882
176	A	H	0.4042
177	V	H	0.5294
178	L	H	1.3003
179	Q	H	0.2662
180	S	H	-0.2117
181	S	H	-0.2265
182	G	H	0.0477
183	L	H	0.2282
184	Y	H	0.4715
185	S	H	0.2952
186	L	H	0.0000
187	S	H	0.0000
188	S	H	0.0000
189	V	H	0.0000
190	V	H	0.0000
191	T	H	-0.1281
192	V	H	0.0000
193	P	H	-0.4768
194	S	H	-0.5562
195	S	H	-0.5595
196	S	H	-0.4702
197	L	H	-0.2606
198	G	H	-0.5868
199	T	H	-0.5640
200	Q	H	-0.7862
201	T	H	-0.6198
202	Y	H	0.0000
203	I	H	-0.8622
204	C	H	0.0000
205	N	H	-1.5643
206	V	H	0.0000
207	N	H	-2.1011
208	H	H	0.0000
209	K	H	-2.8776
210	P	H	-1.6711
211	S	H	-1.7722
212	N	H	-2.6103
213	T	H	-2.0678
214	K	H	-2.7396
215	V	H	-1.3993
216	D	H	-2.5101
217	K	H	-1.8498
218	K	H	-1.8926
219	I	H	-0.3784

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	-0.6927	2.2477
4.5	-0.7435	2.2483
5.0	-0.804	2.25
5.5	-0.8632	2.2553
6.0	-0.9102	2.2696
6.5	-0.9365	2.3059
7.0	-0.9409	2.3685
7.5	-0.9298	2.4328
8.0	-0.9096	2.5025
8.5	-0.8824	2.5818
9.0	-0.8479	2.6616