Project name: 6edbf62feb3f64

Chain sequence(s)	A: RGSHHHHHHGSPLPPHPGSPGYINLSYEVLTPLKWYQSMIRQPYPSYGYEPMGGWLHHQIIPVLSQQHPPSHTLQPHHHLPVVPAQQPVAPQQPMMPVPGHHSMTPTQHHQPNIPPSAQQPFQQPFQPQAIPPQSHQPMQPQSPLHPMQPLAPQPPLPPLFSMQPLSPILPELPLEAWPATDKTKREEVD
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]                                                (00:00:01)
[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 A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:58)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/6edbf62feb3f64/tmp/folded.pdb                 (00:01:58)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:41)

• Minimal score value: -4.3965
• Maximal score value: 2.8955
• Average score: -0.2786
• Total score value: -52.9365

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	R	A	-2.2628
2	G	A	-1.9032
3	S	A	-1.8740
4	H	A	-2.4224
5	H	A	-2.5452
6	H	A	-2.7720
7	H	A	-2.7955
8	H	A	-2.6184
9	H	A	-2.2703
10	G	A	-1.3219
11	S	A	-0.6210
12	P	A	0.0026
13	L	A	0.9077
14	P	A	0.0336
15	P	A	-0.4933
16	H	A	-1.1787
17	P	A	-0.9334
18	G	A	-0.7969
19	S	A	-0.5874
20	P	A	-0.2834
21	G	A	-0.1791
22	Y	A	0.5755
23	I	A	1.9585
24	N	A	0.6938
25	L	A	1.9222
26	S	A	0.7798
27	Y	A	1.5232
28	E	A	0.0107
29	V	A	1.6028
30	L	A	1.1586
31	T	A	0.7535
32	P	A	1.0171
33	L	A	1.4687
34	K	A	0.4905
35	W	A	1.3950
36	Y	A	1.7829
37	Q	A	-0.0290
38	S	A	-0.0139
39	M	A	0.9507
40	I	A	1.0702
41	R	A	-1.2433
42	Q	A	-1.2678
43	P	A	-0.3932
44	Y	A	0.9377
45	P	A	0.3192
46	S	A	0.7060
47	Y	A	1.1982
48	G	A	0.0929
49	Y	A	0.6325
50	E	A	-1.0626
51	P	A	-0.3602
52	M	A	0.7391
53	G	A	0.1398
54	G	A	-0.2219
55	W	A	0.7688
56	L	A	0.5237
57	H	A	-0.5762
58	H	A	-0.5187
59	Q	A	-0.0491
60	I	A	2.2302
61	I	A	2.8955
62	P	A	2.5151
63	V	A	2.8769
64	L	A	2.0113
65	S	A	0.0513
66	Q	A	-1.5743
67	Q	A	-2.0086
68	H	A	-2.2128
69	P	A	-1.6453
70	P	A	-1.2556
71	S	A	-0.8370
72	H	A	-0.9373
73	T	A	-0.3056
74	L	A	0.3793
75	Q	A	-1.0988
76	P	A	-1.3031
77	H	A	-1.7191
78	H	A	-1.7698
79	H	A	-0.8681
80	L	A	1.2090
81	P	A	1.4277
82	V	A	2.7014
83	V	A	2.4998
84	P	A	0.6084
85	A	A	-0.2908
86	Q	A	-1.3752
87	Q	A	-1.4389
88	P	A	-0.2892
89	V	A	0.9573
90	A	A	0.1039
91	P	A	-0.7397
92	Q	A	-1.5565
93	Q	A	-1.5294
94	P	A	-0.4167
95	M	A	1.1264
96	M	A	1.6531
97	P	A	1.2165
98	V	A	1.6956
99	P	A	0.0361
100	G	A	-0.9222
101	H	A	-1.4440
102	H	A	-1.4322
103	S	A	-0.6134
104	M	A	0.3832
105	T	A	-0.0868
106	P	A	-0.5216
107	T	A	-1.0448
108	Q	A	-2.2488
109	H	A	-2.5009
110	H	A	-2.6201
111	Q	A	-2.2175
112	P	A	-1.3075
113	N	A	-0.9067
114	I	A	0.9215
115	P	A	0.1499
116	P	A	-0.3584
117	S	A	-0.5739
118	A	A	-1.1308
119	Q	A	-1.6364
120	Q	A	-1.5216
121	P	A	-0.7754
122	F	A	0.2961
123	Q	A	-0.8599
124	Q	A	-0.9847
125	P	A	-0.3739
126	F	A	0.4417
127	Q	A	-0.9771
128	P	A	-0.5736
129	Q	A	-0.7723
130	A	A	0.0941
131	I	A	1.2436
132	P	A	0.0640
133	P	A	-0.6277
134	Q	A	-1.6349
135	S	A	-1.8061
136	H	A	-1.9717
137	Q	A	-1.9535
138	P	A	-1.0166
139	M	A	-0.4161
140	Q	A	-1.4355
141	P	A	-1.2711
142	Q	A	-1.4002
143	S	A	-0.9178
144	P	A	-0.2694
145	L	A	0.7842
146	H	A	-0.3634
147	P	A	-0.2109
148	M	A	0.4818
149	Q	A	-0.6145
150	P	A	0.1309
151	L	A	1.0422
152	A	A	0.0846
153	P	A	-0.5412
154	Q	A	-1.0141
155	P	A	-0.6471
156	P	A	-0.0821
157	L	A	1.2360
158	P	A	0.9807
159	P	A	1.2457
160	L	A	2.6741
161	F	A	2.6008
162	S	A	1.2598
163	M	A	1.3662
164	Q	A	-0.1697
165	P	A	0.0723
166	L	A	1.4557
167	S	A	0.9535
168	P	A	1.3975
169	I	A	2.4880
170	L	A	2.0602
171	P	A	0.5278
172	E	A	-0.2342
173	L	A	0.8512
174	P	A	0.1856
175	L	A	0.8532
176	E	A	-0.5534
177	A	A	0.0722
178	W	A	0.8135
179	P	A	-0.1975
180	A	A	-0.5478
181	T	A	-1.3323
182	D	A	-3.2326
183	K	A	-3.5092
184	T	A	-3.1138
185	K	A	-4.3842
186	R	A	-4.3965
187	E	A	-3.9146
188	E	A	-3.1098
189	V	A	-0.7745
190	D	A	-1.6635

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	0.9414	5.611
4.5	0.9065	5.611
5.0	0.8731	5.611
5.5	0.8603	5.611
6.0	0.8852	5.611
6.5	0.941	5.611
7.0	0.9973	5.611
7.5	1.0352	5.611
8.0	1.0585	5.611
8.5	1.0761	5.611
9.0	1.0928	5.611