Project name: DDIT3

Chain sequence(s)	A: MAAESLPFSFGTLSSWELEAWYEDLQEVLSSDENGGTYVSPPGNEEEESKIFTTLDPASLAWLTEEEPEPAEVTSTSQSPHSPDSSQSSLAQEEEEEDQGRTRKRKQSGHSPARAGKQRMKEKEQENERKVAQLAEENERLKQEIERLTREVEATRRALIDRMVNLHQA
Selected Chain(s)	A
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:00)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:28)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/e53823afd44352e/tmp/folded.pdb                (00:02:28)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:24)

• Minimal score value: -5.6673
• Maximal score value: 2.6353
• Average score: -1.6796
• Total score value: -283.854

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	M	A	0.8834
2	A	A	0.0979
3	A	A	-0.3928
4	E	A	-1.4079
5	S	A	-0.1084
6	L	A	1.6732
7	P	A	1.3160
8	F	A	2.6353
9	S	A	1.8269
10	F	A	2.6309
11	G	A	0.9342
12	T	A	0.8911
13	L	A	1.2839
14	S	A	0.2557
15	S	A	0.0520
16	W	A	0.5934
17	E	A	-0.2241
18	L	A	0.2090
19	E	A	-1.3744
20	A	A	-1.0818
21	W	A	-0.3302
22	Y	A	-0.9531
23	E	A	-2.7560
24	D	A	-2.3895
25	L	A	-0.6636
26	Q	A	-1.5979
27	E	A	-2.0640
28	V	A	0.1287
29	L	A	0.0548
30	S	A	-1.4669
31	S	A	-1.5842
32	D	A	-2.8311
33	E	A	-3.0905
34	N	A	-2.9347
35	G	A	-2.1864
36	G	A	-0.9828
37	T	A	0.3310
38	Y	A	1.8289
39	V	A	2.1231
40	S	A	0.8025
41	P	A	-0.1228
42	P	A	-0.8992
43	G	A	-2.1241
44	N	A	-3.6984
45	E	A	-4.1940
46	E	A	-4.5909
47	E	A	-4.3445
48	E	A	-3.4041
49	S	A	-1.7203
50	K	A	-1.2815
51	I	A	1.5711
52	F	A	2.4101
53	T	A	1.0942
54	T	A	0.8451
55	L	A	1.3038
56	D	A	-1.0996
57	P	A	-0.5188
58	A	A	-0.1092
59	S	A	0.2779
60	L	A	1.2437
61	A	A	0.6228
62	W	A	1.4759
63	L	A	1.5104
64	T	A	-0.5377
65	E	A	-2.5206
66	E	A	-3.5420
67	E	A	-3.8358
68	P	A	-2.7288
69	E	A	-2.9517
70	P	A	-1.7342
71	A	A	-1.0193
72	E	A	-1.1213
73	V	A	0.7531
74	T	A	0.2936
75	S	A	0.0367
76	T	A	-0.5668
77	S	A	-0.9517
78	Q	A	-1.5941
79	S	A	-1.2383
80	P	A	-1.2254
81	H	A	-1.6781
82	S	A	-1.3739
83	P	A	-1.5957
84	D	A	-2.2403
85	S	A	-1.5738
86	S	A	-1.4269
87	Q	A	-1.5009
88	S	A	-0.6152
89	S	A	0.0717
90	L	A	0.9024
91	A	A	-0.4990
92	Q	A	-2.3631
93	E	A	-3.5018
94	E	A	-4.5481
95	E	A	-4.8451
96	E	A	-4.7473
97	E	A	-4.7280
98	D	A	-4.2909
99	Q	A	-3.2910
100	G	A	-2.6828
101	R	A	-2.9426
102	T	A	-2.3761
103	R	A	-3.4963
104	K	A	-4.0791
105	R	A	-4.2663
106	K	A	-3.6760
107	Q	A	-3.0526
108	S	A	-2.0116
109	G	A	-1.6033
110	H	A	-1.5495
111	S	A	-1.3224
112	P	A	-1.4550
113	A	A	-1.7908
114	R	A	-3.1294
115	A	A	-2.5976
116	G	A	-3.0288
117	K	A	-4.2119
118	Q	A	-4.5822
119	R	A	-4.7368
120	M	A	-3.6736
121	K	A	-4.9502
122	E	A	-5.6673
123	K	A	-5.6207
124	E	A	-5.2049
125	Q	A	-5.0244
126	E	A	-5.2859
127	N	A	-4.4627
128	E	A	-4.3236
129	R	A	-4.2399
130	K	A	-3.0672
131	V	A	-0.9317
132	A	A	-1.8699
133	Q	A	-2.4717
134	L	A	-1.4126
135	A	A	-1.7915
136	E	A	-3.5563
137	E	A	-3.7408
138	N	A	-3.3937
139	E	A	-3.8523
140	R	A	-3.7651
141	L	A	-2.0741
142	K	A	-3.0516
143	Q	A	-3.2892
144	E	A	-2.1639
145	I	A	-1.0381
146	E	A	-2.7359
147	R	A	-2.6756
148	L	A	-1.2783
149	T	A	-1.8058
150	R	A	-3.4811
151	E	A	-2.9942
152	V	A	-1.4256
153	E	A	-3.0848
154	A	A	-2.3506
155	T	A	-2.0252
156	R	A	-3.0936
157	R	A	-3.2880
158	A	A	-1.7178
159	L	A	-0.8964
160	I	A	-0.9118
161	D	A	-2.2523
162	R	A	-1.8138
163	M	A	-0.1270
164	V	A	0.0752
165	N	A	-1.2703
166	L	A	0.1480
167	H	A	-0.8035
168	Q	A	-1.1487
169	A	A	-0.4328

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 partially or entirely disordered. Average score is recommended for pH analysis.

pH	Average A4D Score	Max A4D Score
4.0	-1.0309	6.1604
4.5	-1.2215	6.1604
5.0	-1.4859	6.1604
5.5	-1.7766	6.1604
6.0	-2.04	6.1604
6.5	-2.2322	6.1604
7.0	-2.3345	6.1604
7.5	-2.365	6.1604
8.0	-2.3564	6.1604
8.5	-2.3288	6.1604
9.0	-2.2884	6.1604