Project name: 76a32ddd40b22fa [mutate: LH4H]

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
Mutated residues	LH4H
Energy difference between WT (input) and mutated protein (by FoldX)	2.60894 kcal/mol CAUTION: Your mutation/s can destabilize the protein structure

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]       FoldX:    Building mutant model                                                       (00:00:38)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:44)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/63aab2562a7fcda/tmp/folded.pdb                (00:00:44)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:58)

• Minimal score value: -2.8288
• Maximal score value: 2.0198
• Average score: -0.592
• Total score value: -138.5244

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	-2.1356
2	V	H	-1.2134
3	Q	H	-1.1024
4	H	H	0.0130	mutated: LH4H
5	V	H	1.0394
6	E	H	0.0741
7	S	H	-0.2512
8	G	H	-0.6131
9	G	H	-0.2689
11	G	H	0.4214
12	L	H	1.1399
13	V	H	-0.1040
14	Q	H	-1.4270
15	P	H	-1.7889
16	G	H	-1.5219
17	G	H	-1.0381
18	S	H	-1.1014
19	L	H	-0.6260
20	R	H	-1.4007
21	L	H	0.0000
22	S	H	-0.2975
23	C	H	0.0000
24	A	H	-0.2059
25	A	H	0.0000
26	S	H	-1.0660
27	G	H	-1.2777
28	F	H	-0.5714
29	T	H	-0.2936
30	F	H	0.0000
35	S	H	-1.1074
36	G	H	-0.4410
37	Y	H	-0.1162
38	W	H	0.0466
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	-0.8224
45	A	H	-1.2190
46	P	H	-0.9867
47	G	H	-1.4535
48	K	H	-2.3541
49	G	H	-1.5890
50	L	H	0.0000
51	E	H	-0.9752
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	-2.1119
62	S	H	-1.0677
63	S	H	-0.6431
64	T	H	-0.1907
65	I	H	0.4669
66	N	H	-0.5434
67	Y	H	-0.8597
68	T	H	-1.1827
69	P	H	-1.4907
70	S	H	-1.0895
71	L	H	0.0000
72	K	H	-2.8010
74	D	H	-2.8288
75	R	H	-1.9137
76	F	H	0.0000
77	T	H	-1.0941
78	I	H	0.0000
79	S	H	-0.5022
80	R	H	-1.1430
81	D	H	-1.5924
82	N	H	-1.8912
83	A	H	-1.3184
84	K	H	-2.3076
85	N	H	-1.8186
86	S	H	-1.0372
87	L	H	0.0000
88	Y	H	-0.5038
89	L	H	0.0000
90	Q	H	-1.3005
91	M	H	0.0000
92	S	H	-1.2758
93	S	H	-1.3666
94	L	H	0.0000
95	R	H	-2.7599
96	A	H	-1.9498
97	E	H	-2.3736
98	D	H	0.0000
99	T	H	-0.7370
100	A	H	0.0000
101	L	H	0.0321
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	-0.0439
109	I	H	-0.3684
110	R	H	-1.3143
111	R	H	-2.4681
111A	R	H	-2.4123
112B	V	H	-0.4200
112A	Y	H	0.9864
112	Y	H	0.0000
113	Y	H	0.3663
114	A	H	0.0000
115	M	H	0.0000
116	D	H	-0.1283
117	Y	H	0.2056
118	W	H	-0.1429
119	G	H	0.0000
120	Q	H	-1.1528
121	G	H	-0.5918
122	T	H	-0.2616
123	T	H	-0.0868
124	V	H	0.0000
125	T	H	-0.1490
126	V	H	0.0000
127	S	H	-0.6336
128	S	H	-0.5652
1	D	L	-1.8061
2	I	L	0.0000
3	V	L	0.8117
4	L	L	0.0000
5	T	L	-0.7228
6	Q	L	0.0000
7	S	L	-0.7081
8	P	L	-0.3638
9	A	L	-0.4917
10	S	L	-0.6427
11	L	L	-0.2567
12	A	L	-0.4763
13	V	L	-0.8258
14	S	L	-1.1411
15	L	L	-0.3527
16	G	L	-1.6447
17	E	L	-2.4661
18	S	L	-1.5757
19	A	L	0.0000
20	T	L	-0.1602
21	I	L	0.0000
22	S	L	-0.8594
23	C	L	0.0000
24	R	L	-2.2187
25	T	L	0.0000
26	S	L	-0.7559
27	E	L	-1.3206
28	S	L	-1.1985
29	I	L	0.0000
30	K	L	-0.6819
31	Y	L	1.0787
34	F	L	2.0198
35	G	L	0.3727
36	T	L	0.3093
37	N	L	-0.4024
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	-1.1015
46	P	L	-0.7895
47	G	L	-1.3361
48	Q	L	-1.8441
49	S	L	-1.1766
50	P	L	0.0000
51	K	L	-1.0741
52	L	L	0.0000
53	L	L	0.0000
54	I	L	0.0000
55	Y	L	0.1197
56	A	L	0.0000
57	A	L	0.0000
65	S	L	-0.3277
66	N	L	-0.0903
67	V	L	0.1637
68	E	L	-0.3751
69	S	L	-0.3384
70	G	L	-0.6617
71	V	L	-0.5811
72	P	L	-0.9633
74	D	L	-1.9653
75	R	L	0.0000
76	F	L	0.0000
77	S	L	-0.5594
78	G	L	-0.2670
79	S	L	-0.6677
80	G	L	-1.0636
83	S	L	-1.2142
84	G	L	-1.2364
85	T	L	-1.6505
86	D	L	-1.9694
87	F	L	0.0000
88	T	L	-0.7713
89	L	L	0.0000
90	T	L	-0.4319
91	I	L	0.0000
92	S	L	-1.7927
93	R	L	-2.4626
94	V	L	0.0000
95	E	L	-1.1810
96	A	L	-0.8683
97	D	L	-1.6629
98	D	L	0.0000
99	V	L	-0.3054
100	A	L	0.0000
101	V	L	-0.3153
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	-1.3337
109	R	L	-2.4641
114	P	L	-1.3970
115	P	L	-1.2339
116	Y	L	0.0000
117	T	L	-0.5076
118	F	L	0.0000
119	G	L	0.0000
120	Q	L	-1.5893
121	G	L	0.0000
122	T	L	0.0000
123	K	L	-1.0991
124	L	L	0.0000
125	E	L	-1.1639
126	I	L	-0.7821
127	K	L	-1.5995

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	-0.6144	4.2791
4.5	-0.6574	4.2803
5.0	-0.7078	4.2837
5.5	-0.7581	4.2935
6.0	-0.7995	4.317
6.5	-0.8252	4.3599
7.0	-0.8345	4.4188
7.5	-0.8319	4.4858
8.0	-0.8213	4.5557
8.5	-0.8041	4.6262
9.0	-0.7802	4.6954