Project name: 76a32ddd40b22fa

Chain sequence(s)	H: EVQLVESGGGLVQPGGSLRLSCAASGFTFSGYWMSWVRQAPGKGLEWVSEINPDSSTINYTPSLKDRFTISRDNAKNSLYLQMSSLRAEDTALYYCAREEIRRRVYYYAMDYWGQGTTVTVSS; L: DIVLTQSPASLAVSLGESATISCRTSESIKYFGTNLMQWYQQKPGQSPKLLIYAASNVESGVPDRFSGSGSGTDFTLTISRVEADDVAVYYCQQSRRPPYTFGQGTKLEIK
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with all chain(s) selected           (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[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                                          (00:01:05)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/76a32ddd40b22fa/tmp/folded.pdb                (00:01:05)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:18)

• Minimal score value: -2.8184
• Maximal score value: 2.0284
• Average score: -0.5831
• Total score value: -136.4468

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	-2.1264
2	V	H	-1.1349
3	Q	H	-0.9532
4	L	H	0.2889
5	V	H	1.1690
6	E	H	0.1393
7	S	H	-0.2527
8	G	H	-0.6151
9	G	H	-0.2700
11	G	H	0.4214
12	L	H	1.1397
13	V	H	-0.0808
14	Q	H	-1.3950
15	P	H	-1.7167
16	G	H	-1.4687
17	G	H	-1.0058
18	S	H	-1.0846
19	L	H	-0.6357
20	R	H	-1.4174
21	L	H	0.0000
22	S	H	-0.3036
23	C	H	0.0000
24	A	H	-0.1299
25	A	H	0.0000
26	S	H	-0.9938
27	G	H	-1.2337
28	F	H	-0.5385
29	T	H	-0.2918
30	F	H	0.0000
35	S	H	-1.1075
36	G	H	-0.4393
37	Y	H	-0.1160
38	W	H	0.0459
39	M	H	0.0000
40	S	H	0.0000
41	W	H	0.0000
42	V	H	0.0000
43	R	H	0.0000
44	Q	H	-0.8223
45	A	H	-1.2190
46	P	H	-0.9867
47	G	H	-1.4535
48	K	H	-2.3550
49	G	H	-1.5913
50	L	H	0.0000
51	E	H	-0.9761
52	W	H	0.0000
53	V	H	0.0000
54	S	H	0.0000
55	E	H	0.0000
56	I	H	0.0000
57	N	H	0.0000
58	P	H	-1.1024
59	D	H	-2.1121
62	S	H	-1.0673
63	S	H	-0.6422
64	T	H	-0.1867
65	I	H	0.4804
66	N	H	-0.5214
67	Y	H	-0.8305
68	T	H	-1.1700
69	P	H	-1.4821
70	S	H	-1.0833
71	L	H	0.0000
72	K	H	-2.7866
74	D	H	-2.8184
75	R	H	-1.9003
76	F	H	0.0000
77	T	H	-1.0966
78	I	H	0.0000
79	S	H	-0.5082
80	R	H	-1.1459
81	D	H	-1.5969
82	N	H	-1.8939
83	A	H	-1.3203
84	K	H	-2.3101
85	N	H	-1.7947
86	S	H	-1.0100
87	L	H	0.0000
88	Y	H	-0.5145
89	L	H	0.0000
90	Q	H	-1.3286
91	M	H	0.0000
92	S	H	-1.2515
93	S	H	-1.3138
94	L	H	0.0000
95	R	H	-2.5498
96	A	H	-1.8480
97	E	H	-2.3060
98	D	H	0.0000
99	T	H	-0.6983
100	A	H	0.0000
101	L	H	0.0322
102	Y	H	0.0000
103	Y	H	0.0000
104	C	H	0.0000
105	A	H	0.0000
106	R	H	0.0000
107	E	H	0.0000
108	E	H	-0.0411
109	I	H	-0.3723
110	R	H	-1.3178
111	R	H	-2.4709
111A	R	H	-2.4152
112B	V	H	-0.4266
112A	Y	H	0.9798
112	Y	H	0.0000
113	Y	H	0.3624
114	A	H	0.0000
115	M	H	0.0000
116	D	H	-0.1066
117	Y	H	0.2877
118	W	H	-0.0590
119	G	H	0.0000
120	Q	H	-1.1003
121	G	H	-0.5566
122	T	H	-0.2618
123	T	H	-0.0869
124	V	H	0.0000
125	T	H	-0.1242
126	V	H	0.0000
127	S	H	-0.6011
128	S	H	-0.5657
1	D	L	-1.8066
2	I	L	0.0000
3	V	L	0.8119
4	L	L	0.0000
5	T	L	-0.7239
6	Q	L	0.0000
7	S	L	-0.7084
8	P	L	-0.3654
9	A	L	-0.4953
10	S	L	-0.6547
11	L	L	-0.2717
12	A	L	-0.4985
13	V	L	-0.8385
14	S	L	-1.1550
15	L	L	-0.3704
16	G	L	-1.6399
17	E	L	-2.4602
18	S	L	-1.5669
19	A	L	0.0000
20	T	L	-0.1597
21	I	L	0.0000
22	S	L	-0.8582
23	C	L	0.0000
24	R	L	-2.2168
25	T	L	0.0000
26	S	L	-0.7552
27	E	L	-1.3168
28	S	L	-1.1888
29	I	L	0.0000
30	K	L	-0.6584
31	Y	L	1.0994
34	F	L	2.0284
35	G	L	0.3809
36	T	L	0.3177
37	N	L	-0.3907
38	L	L	0.0000
39	M	L	0.0000
40	Q	L	0.0000
41	W	L	0.0000
42	Y	L	0.0000
43	Q	L	0.0000
44	Q	L	0.0000
45	K	L	-1.0932
46	P	L	-0.7833
47	G	L	-1.3279
48	Q	L	-1.8260
49	S	L	-1.1617
50	P	L	0.0000
51	K	L	-1.0539
52	L	L	0.0000
53	L	L	0.0000
54	I	L	0.0000
55	Y	L	0.1192
56	A	L	0.0000
57	A	L	0.0000
65	S	L	-0.3300
66	N	L	-0.0976
67	V	L	0.1602
68	E	L	-0.3752
69	S	L	-0.3398
70	G	L	-0.6624
71	V	L	-0.5810
72	P	L	-0.9658
74	D	L	-1.9613
75	R	L	0.0000
76	F	L	0.0000
77	S	L	-0.5589
78	G	L	-0.2670
79	S	L	-0.6676
80	G	L	-1.0625
83	S	L	-1.2098
84	G	L	-1.2268
85	T	L	-1.6451
86	D	L	-1.9647
87	F	L	0.0000
88	T	L	-0.7698
89	L	L	0.0000
90	T	L	-0.4254
91	I	L	0.0000
92	S	L	-1.7728
93	R	L	-2.4262
94	V	L	0.0000
95	E	L	-1.1847
96	A	L	-0.8824
97	D	L	-1.6641
98	D	L	0.0000
99	V	L	-0.3186
100	A	L	0.0000
101	V	L	-0.3276
102	Y	L	0.0000
103	Y	L	0.0000
104	C	L	0.0000
105	Q	L	0.0000
106	Q	L	0.0000
107	S	L	0.0000
108	R	L	-1.3241
109	R	L	-2.4610
114	P	L	-1.3893
115	P	L	-1.2283
116	Y	L	0.0000
117	T	L	-0.5074
118	F	L	0.0000
119	G	L	0.0000
120	Q	L	-1.5963
121	G	L	0.0000
122	T	L	0.0000
123	K	L	-1.1208
124	L	L	0.0000
125	E	L	-1.2106
126	I	L	-0.8121
127	K	L	-1.6167

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	-0.5996	4.2922
4.5	-0.6445	4.2933
5.0	-0.6964	4.2968
5.5	-0.7477	4.3066
6.0	-0.7895	4.3301
6.5	-0.8151	4.3728
7.0	-0.8241	4.431
7.5	-0.8212	4.497
8.0	-0.8106	4.5659
8.5	-0.793	4.6352
9.0	-0.7683	4.7032