Project name: 3dc6a12cf9d20b8

Chain sequence(s)	A: MSFTIPTNLYKPLATKPKHLSSSSFAPRSKIVCQQENDQQQPKKLELAKVGANAAAALALSSVLLSSWSVAPDAAMADIAGLTPCKESKQFAKREKQALKKLQASLKLYADDSAPALAIKATMEKTKKRFDNYGKYGLLCGSDGLPHLIVSGDQRHWGEFITPGILFLYIAGWIGWVGRSYLIAIRDEKKPTQKEIIIDVPLASSLLFRGFSWPVAAYRELLNGELVDNNF
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.                                                (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:19)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/3dc6a12cf9d20b8/tmp/folded.pdb                (00:03:19)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:18)

• Minimal score value: -4.7136
• Maximal score value: 4.4476
• Average score: -0.2891
• Total score value: -66.7828

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	1.4263
2	S	A	1.4384
3	F	A	2.5361
4	T	A	1.8328
5	I	A	2.1480
6	P	A	0.7120
7	T	A	0.2340
8	N	A	-0.2723
9	L	A	1.0320
10	Y	A	1.0146
11	K	A	-0.5154
12	P	A	0.1823
13	L	A	0.9550
14	A	A	0.0816
15	T	A	-0.7275
16	K	A	-2.2050
17	P	A	-1.9780
18	K	A	-2.3550
19	H	A	-1.4090
20	L	A	0.4274
21	S	A	-0.0201
22	S	A	-0.0567
23	S	A	0.1703
24	S	A	0.5894
25	F	A	1.4895
26	A	A	0.2754
27	P	A	-0.9602
28	R	A	-2.0202
29	S	A	-1.2548
30	K	A	-0.7152
31	I	A	1.8059
32	V	A	2.0758
33	C	A	0.7820
34	Q	A	-1.3289
35	Q	A	-2.7776
36	E	A	-3.8912
37	N	A	-3.9341
38	D	A	-4.1138
39	Q	A	-3.5288
40	Q	A	-3.3284
41	Q	A	-2.9501
42	P	A	-2.3404
43	K	A	-2.8872
44	K	A	-2.2808
45	L	A	-0.2663
46	E	A	-1.1797
47	L	A	0.6791
48	A	A	0.0534
49	K	A	-0.7496
50	V	A	0.8040
51	G	A	-0.3110
52	A	A	-0.5551
53	N	A	-1.0670
54	A	A	-0.1444
55	A	A	0.1270
56	A	A	0.5293
57	A	A	1.1450
58	L	A	2.0008
59	A	A	1.6969
60	L	A	2.4990
61	S	A	1.9844
62	S	A	2.0413
63	V	A	3.0681
64	L	A	3.3162
65	L	A	2.8071
66	S	A	1.7594
67	S	A	1.6505
68	W	A	2.0452
69	S	A	1.3037
70	V	A	1.6369
71	A	A	0.4893
72	P	A	-0.5625
73	D	A	-1.5197
74	A	A	-0.6850
75	A	A	-0.5163
76	M	A	-0.0846
77	A	A	-0.4231
78	D	A	-1.4874
79	I	A	-0.5074
80	A	A	-0.4214
81	G	A	-0.9414
82	L	A	-0.5270
83	T	A	-1.2266
84	P	A	0.0000
85	C	A	0.0000
86	K	A	-3.2806
87	E	A	-3.1613
88	S	A	0.0000
89	K	A	-3.4962
90	Q	A	-3.1002
91	F	A	0.0000
92	A	A	-3.3099
93	K	A	-4.0498
94	R	A	-3.8715
95	E	A	-3.8392
96	K	A	-4.3212
97	Q	A	-4.1294
98	A	A	-3.0001
99	L	A	-3.1044
100	K	A	-3.6752
101	K	A	-3.1323
102	L	A	-1.9775
103	Q	A	-1.9999
104	A	A	-1.3849
105	S	A	-0.6822
106	L	A	0.0000
107	K	A	-1.0613
108	L	A	0.8592
109	Y	A	0.5403
110	A	A	-0.7890
111	D	A	-2.3041
112	D	A	-2.2220
113	S	A	-0.8849
114	A	A	-0.0202
115	P	A	0.2068
116	A	A	0.0000
117	L	A	0.7214
118	A	A	0.4689
119	I	A	-0.0146
120	K	A	-1.0112
121	A	A	-0.9509
122	T	A	-1.2602
123	M	A	-2.2634
124	E	A	-3.4518
125	K	A	-4.0374
126	T	A	-3.2840
127	K	A	-4.1042
128	K	A	-4.7136
129	R	A	-4.4365
130	F	A	-3.4044
131	D	A	-4.0915
132	N	A	-2.8361
133	Y	A	-1.5310
134	G	A	-2.4737
135	K	A	-2.1410
136	Y	A	-0.2600
137	G	A	-0.5796
138	L	A	-0.0322
139	L	A	0.0000
140	C	A	0.0000
141	G	A	-0.5051
142	S	A	-0.9902
143	D	A	-1.4973
144	G	A	0.0000
145	L	A	0.2111
146	P	A	0.4046
147	H	A	0.4271
148	L	A	1.6795
149	I	A	0.0000
150	V	A	2.1805
151	S	A	0.6352
152	G	A	-0.3541
153	D	A	-1.4271
154	Q	A	-2.3339
155	R	A	-2.4576
156	H	A	0.0000
157	W	A	0.0356
158	G	A	0.0835
159	E	A	0.9033
160	F	A	2.4268
161	I	A	1.9703
162	T	A	1.7160
163	P	A	2.1786
164	G	A	3.0495
165	I	A	4.3032
166	L	A	4.3576
167	F	A	4.4476
168	L	A	4.1480
169	Y	A	3.7060
170	I	A	3.8289
171	A	A	2.7228
172	G	A	2.0957
173	W	A	2.4536
174	I	A	2.6260
175	G	A	0.6310
176	W	A	0.6918
177	V	A	1.1867
178	G	A	0.4905
179	R	A	0.2145
180	S	A	0.2802
181	Y	A	0.0000
182	L	A	0.1536
183	I	A	0.6641
184	A	A	-0.1206
185	I	A	0.0000
186	R	A	-2.8933
187	D	A	-3.4152
188	E	A	-3.6989
189	K	A	-3.8127
190	K	A	-3.9806
191	P	A	-2.6906
192	T	A	-1.4916
193	Q	A	-1.1506
194	K	A	-0.6398
195	E	A	-0.5216
196	I	A	2.0008
197	I	A	2.8199
198	I	A	2.3843
199	D	A	1.4306
200	V	A	2.2502
201	P	A	0.9016
202	L	A	1.0072
203	A	A	1.2144
204	S	A	0.8853
205	S	A	0.6746
206	L	A	0.8126
207	L	A	1.7626
208	F	A	1.9476
209	R	A	-0.0287
210	G	A	0.0000
211	F	A	2.7009
212	S	A	1.2182
213	W	A	1.5162
214	P	A	1.3912
215	V	A	2.0231
216	A	A	0.7934
217	A	A	0.8101
218	Y	A	1.7218
219	R	A	-0.5386
220	E	A	-0.3251
221	L	A	1.5629
222	L	A	0.8277
223	N	A	-1.0511
224	G	A	-1.2527
225	E	A	-2.0209
226	L	A	0.0026
227	V	A	0.2592
228	D	A	-1.8955
229	N	A	-1.9991
230	N	A	-1.2611
231	F	A	0.8072

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	0.0269	8.0218
4.5	-0.0444	8.0218
5.0	-0.1244	8.0218
5.5	-0.1934	8.0218
6.0	-0.2292	8.0218
6.5	-0.2176	8.0218
7.0	-0.1629	8.0218
7.5	-0.0814	8.0218
8.0	0.0141	8.0218
8.5	0.1203	8.0217
9.0	0.2382	8.0215