Project name: 659ae6f63fff7ba

Chain sequence(s)	H: EVQLQESGPELVKTGSSVKISCKASGYSFTGYYMHWVKQSQGKSLEWIGYINCYNGATSYNRNFKGKATFTVDTSSSTAYMQFNSLTSGDSAVYYCAIWDYEFHVMDYWGQRTSLTVSS; L: ENVLTQSPAIMSASLGEKVTMSCRASSSVNYMYWYQQKSDASPKLWIYYTSNLAPGVPARFSGSGSGNSYSLTISSMEGEDADTYYCQQFTSSPWTFGGGTKLEIK
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]                                                (00:00:01)
[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.  (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:41)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/659ae6f63fff7ba/tmp/folded.pdb                (00:01:41)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:59)

• Minimal score value: -3.183
• Maximal score value: 1.322
• Average score: -0.5293
• Total score value: -119.1004

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	-2.0998
2	V	H	-1.3713
3	Q	H	-1.8827
4	L	H	0.0000
5	Q	H	-1.7844
6	E	H	0.0000
7	S	H	-1.1807
8	G	H	-1.0980
9	P	H	-0.5985
11	E	H	-0.4415
12	L	H	0.7803
13	V	H	-0.3068
14	K	H	-1.6594
15	T	H	-1.4914
16	G	H	-1.3756
17	S	H	-1.2296
18	S	H	-1.5956
19	V	H	0.0000
20	K	H	-2.1819
21	I	H	0.0000
22	S	H	-0.8078
23	C	H	0.0000
24	K	H	-1.3612
25	A	H	0.0000
26	S	H	-1.1959
27	G	H	-1.2000
28	Y	H	-0.6301
29	S	H	-0.3172
30	F	H	0.0000
35	T	H	0.1292
36	G	H	0.1816
37	Y	H	0.6353
38	Y	H	0.8267
39	M	H	0.0000
40	H	H	0.0000
41	W	H	0.0000
42	V	H	0.0000
43	K	H	-0.7413
44	Q	H	0.0000
45	S	H	-1.5259
46	Q	H	-2.0118
47	G	H	-2.1042
48	K	H	-2.5002
49	S	H	-1.4606
50	L	H	0.0000
51	E	H	-0.7909
52	W	H	0.0000
53	I	H	0.0000
54	G	H	0.0000
55	Y	H	0.4547
56	I	H	0.0000
57	N	H	0.0919
58	C	H	0.0000
59	Y	H	0.6082
62	N	H	-0.7578
63	G	H	-0.4478
64	A	H	-0.2429
65	T	H	-0.1014
66	S	H	-0.3419
67	Y	H	-0.9337
68	N	H	-1.8786
69	R	H	-3.1830
70	N	H	-2.6617
71	F	H	-1.9872
72	K	H	-2.7773
74	G	H	-1.9933
75	K	H	-1.6757
76	A	H	0.0000
77	T	H	-1.0212
78	F	H	0.0000
79	T	H	-0.0361
80	V	H	-0.0864
81	D	H	-0.6209
82	T	H	-0.3190
83	S	H	-0.4258
84	S	H	-0.4969
85	S	H	-0.5288
86	T	H	0.0000
87	A	H	0.0000
88	Y	H	-0.4491
89	M	H	0.0000
90	Q	H	-1.6231
91	F	H	0.0000
92	N	H	-2.0666
93	S	H	-1.4149
94	L	H	0.0000
95	T	H	-1.0021
96	S	H	-0.8144
97	G	H	-0.6194
98	D	H	0.0000
99	S	H	-0.4452
100	A	H	0.0000
101	V	H	0.0000
102	Y	H	0.0000
103	Y	H	0.0000
104	C	H	0.0000
105	A	H	0.0000
106	I	H	0.0000
107	W	H	0.3211
108	D	H	0.2454
109	Y	H	0.5525
110	E	H	-0.9620
112	F	H	0.1890
113	H	H	-0.1591
114	V	H	0.0000
115	M	H	0.0000
116	D	H	-0.4955
117	Y	H	-0.2870
118	W	H	0.0000
119	G	H	0.0000
120	Q	H	-1.8475
121	R	H	-1.3055
122	T	H	0.0000
123	S	H	-0.6347
124	L	H	0.0000
125	T	H	-0.1312
126	V	H	0.0000
127	S	H	-0.6165
128	S	H	-0.7271
1	E	L	-1.6863
2	N	L	0.0000
3	V	L	0.8753
4	L	L	0.0000
5	T	L	-0.3517
6	Q	L	0.0000
7	S	L	-0.2432
8	P	L	0.2685
9	A	L	0.5307
10	I	L	1.3220
11	M	L	0.4416
12	S	L	-0.2667
13	A	L	0.0000
14	S	L	-0.6779
15	L	L	-0.0445
16	G	L	-0.9277
17	E	L	-1.7395
18	K	L	-2.2954
19	V	L	0.0000
20	T	L	-0.5875
21	M	L	0.0000
22	S	L	-0.5870
23	C	L	0.0000
24	R	L	-1.7447
25	A	L	0.0000
26	S	L	-0.5542
27	S	L	-0.9142
28	S	L	-1.1784
29	V	L	0.0000
37	N	L	-1.2164
38	Y	L	-0.0394
39	M	L	0.0000
40	Y	L	0.0000
41	W	L	0.0000
42	Y	L	0.0000
43	Q	L	0.0000
44	Q	L	-1.2474
45	K	L	-1.7174
46	S	L	-1.4438
47	D	L	-2.2691
48	A	L	-1.6157
49	S	L	-1.2751
50	P	L	0.0000
51	K	L	-1.5567
52	L	L	0.0000
53	W	L	-0.3999
54	I	L	0.0000
55	Y	L	0.3562
56	Y	L	0.4125
57	T	L	-0.1293
65	S	L	-0.2786
66	N	L	-0.4465
67	L	L	0.0761
68	A	L	0.0000
69	P	L	-0.4553
70	G	L	-0.4234
71	V	L	-0.2765
72	P	L	-0.1422
74	A	L	-0.1515
75	R	L	-0.8044
76	F	L	0.0000
77	S	L	-0.3477
78	G	L	-0.3122
79	S	L	-0.5506
80	G	L	-0.9572
83	S	L	-1.0783
84	G	L	-1.2900
85	N	L	-1.7687
86	S	L	-1.4318
87	Y	L	0.0000
88	S	L	-0.5466
89	L	L	0.0000
90	T	L	-0.5958
91	I	L	0.0000
92	S	L	-1.4248
93	S	L	-1.3857
94	M	L	0.0000
95	E	L	-1.6696
96	G	L	-1.4429
97	E	L	-2.0924
98	D	L	0.0000
99	A	L	-1.1026
100	D	L	0.0000
101	T	L	-0.5217
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	F	L	0.0843
108	T	L	-0.2958
109	S	L	-0.6818
114	S	L	-0.8115
115	P	L	0.0000
116	W	L	-0.1075
117	T	L	-0.0962
118	F	L	0.0000
119	G	L	0.0000
120	G	L	-0.6879
121	G	L	0.0000
122	T	L	0.0000
123	K	L	-0.5402
124	L	L	0.0000
125	E	L	-0.4486
126	I	L	-0.3368
127	K	L	-1.2085

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	-0.6273	2.2157
4.5	-0.6532	2.2001
5.0	-0.6853	2.1772
5.5	-0.7151	2.1552
6.0	-0.7321	2.1482
6.5	-0.7283	2.1742
7.0	-0.7038	2.2408
7.5	-0.6657	2.337
8.0	-0.6204	2.4474
8.5	-0.5716	2.5631
9.0	-0.5207	2.68