Project name: 6213334c0b9e372 [mutate: KL35C]

Chain sequence(s)	C: KKVVLGKKGDTVELTCTASQKKSIQFHWKNSNQIKILGNQGSFLTKGPSKLNDRADSRRSLWDQGNFPLIIKNLKIEDSDTYICEVEDQKEEVQLLVFGLTANSDTHLLQGQSLTLTLESPPGSSPSVQCRSPRGKNIQGGKTLSVSQLELQDSGTWTCTVLQNQKKVEFKIDIVVL
Selected Chain(s)	C
Distance of aggregation	10 Å
FoldX usage	Yes
pH calculations	Yes
alphaCutter usage	No
Dynamic mode	No
Automated mutations	No
Mutated residues	KL35C
Energy difference between WT (input) and mutated protein (by FoldX)	-0.546026 kcal/mol

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 C 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]       FoldX:    Building mutant model                                                       (00:02:00)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:34)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/e677d5a3cb37f2a/tmp/folded.pdb                (00:02:34)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:07)

• Minimal score value: -3.9991
• Maximal score value: 1.79
• Average score: -1.2013
• Total score value: -212.6303

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	K	C	-2.6130
2	K	C	-2.6916
3	V	C	-1.6770
4	V	C	-0.6340
5	L	C	-0.4810
6	G	C	0.0000
7	K	C	-2.3273
8	K	C	-3.3903
9	G	C	-2.9754
10	D	C	-3.0392
11	T	C	-2.0769
12	V	C	-0.9498
13	E	C	-0.9723
14	L	C	0.0000
15	T	C	-0.5724
16	C	C	0.0000
17	T	C	-1.3610
18	A	C	0.0000
19	S	C	-2.2470
20	Q	C	-2.7928
21	K	C	-3.8468
22	K	C	-3.9991
23	S	C	-2.8513
24	I	C	-2.2346
25	Q	C	-2.2314
26	F	C	0.0000
27	H	C	-1.2341
28	W	C	0.0000
29	K	C	-0.9666
30	N	C	-1.1263
31	S	C	-1.4606
32	N	C	-1.7947
33	Q	C	-1.4981
34	I	C	-0.3859
35	L	C	0.0405	mutated: KL35C
36	I	C	0.0000
37	L	C	0.0000
38	G	C	0.0000
39	N	C	-0.8322
40	Q	C	-1.0268
41	G	C	-0.7827
42	S	C	-0.1736
43	F	C	1.1887
44	L	C	0.2427
45	T	C	-0.1147
46	K	C	-0.9805
47	G	C	-0.4582
48	P	C	-0.6211
49	S	C	-1.4582
50	K	C	-2.2786
51	L	C	0.0000
52	N	C	-2.2913
53	D	C	-2.6615
54	R	C	0.0000
55	A	C	0.0000
56	D	C	-1.6016
57	S	C	-1.3930
58	R	C	-2.1718
59	R	C	-2.5117
60	S	C	-1.8560
61	L	C	-1.8617
62	W	C	0.0000
63	D	C	-3.5726
64	Q	C	-3.5395
65	G	C	0.0000
66	N	C	-2.1459
67	F	C	0.0000
68	P	C	0.0000
69	L	C	0.0000
70	I	C	-0.8526
71	I	C	0.0000
72	K	C	-2.5100
73	N	C	-2.9845
74	L	C	0.0000
75	K	C	-2.6172
76	I	C	-1.7717
77	E	C	-2.1021
78	D	C	0.0000
79	S	C	-1.0312
80	D	C	-1.2399
81	T	C	-1.3364
82	Y	C	0.0000
83	I	C	0.0000
84	C	C	0.0000
85	E	C	-3.0058
86	V	C	0.0000
87	E	C	-3.4767
88	D	C	-3.3754
89	Q	C	-3.2070
90	K	C	-3.5949
91	E	C	-2.7172
92	E	C	-2.8385
93	V	C	0.0000
94	Q	C	-1.6143
95	L	C	0.0000
96	L	C	0.0000
97	V	C	0.0000
98	F	C	0.0000
99	G	C	0.0000
100	L	C	0.0000
101	T	C	-0.6601
102	A	C	-1.1888
103	N	C	-1.7526
104	S	C	-1.8346
105	D	C	-2.3906
106	T	C	-1.7307
107	H	C	-0.9469
108	L	C	0.0000
109	L	C	0.5220
110	Q	C	-0.8265
111	G	C	-1.4087
112	Q	C	-1.4594
113	S	C	-1.1152
114	L	C	0.0000
115	T	C	-0.5415
116	L	C	0.0000
117	T	C	-1.0785
118	L	C	0.0000
119	E	C	-1.5381
120	S	C	-1.2416
121	P	C	0.0000
122	P	C	-0.7230
123	G	C	-0.8016
124	S	C	-0.6578
125	S	C	-0.8876
126	P	C	-1.1753
127	S	C	-1.1117
128	V	C	0.0000
129	Q	C	-1.5661
130	C	C	0.0000
131	R	C	-2.9799
132	S	C	0.0000
133	P	C	-2.1707
134	R	C	-2.7591
135	G	C	-2.4272
136	K	C	-2.9556
137	N	C	-2.4459
138	I	C	-1.3452
139	Q	C	-1.8475
140	G	C	-1.4916
141	G	C	-1.7481
142	K	C	-2.3690
143	T	C	-1.4594
144	L	C	0.0000
145	S	C	-0.5637
146	V	C	-0.5081
147	S	C	-0.9928
148	Q	C	-1.8405
149	L	C	0.0000
150	E	C	-0.5194
151	L	C	1.1616
152	Q	C	-0.5664
153	D	C	0.0000
154	S	C	-0.2052
155	G	C	-0.6913
156	T	C	-1.5494
157	W	C	0.0000
158	T	C	-1.8705
159	C	C	0.0000
160	T	C	-1.5414
161	V	C	0.0000
162	L	C	-1.7263
163	Q	C	-1.9345
164	N	C	-2.7194
165	Q	C	-2.9527
166	K	C	-3.0120
167	K	C	-2.9676
168	V	C	-1.6880
169	E	C	-2.0761
170	F	C	0.0000
171	K	C	-2.4848
172	I	C	-1.6105
173	D	C	-2.0322
174	I	C	0.0000
175	V	C	0.1522
176	V	C	0.0000
177	L	C	1.7900

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	-1.3158	3.02
4.5	-1.3777	3.02
5.0	-1.448	3.02
5.5	-1.5096	3.02
6.0	-1.5435	3.02
6.5	-1.5378	3.02
7.0	-1.4971	3.02
7.5	-1.4356	3.02
8.0	-1.3634	3.02
8.5	-1.2831	3.02
9.0	-1.1934	3.02