Project name: rm176

Chain sequence(s)	A: PLPPHPGSPGYINLSYEVLTPLKWYQSMIRQPYPSYGYEPMGGWLHHQIIPVLSQQHPPSHTLQPHHHLPVVPAQQPVAPQQPMMPVPGHHSMTPTQHHQPNIPPSAQQPFQQPFQPQAIPPQSHQPMQPQSPLHPMQPLAPQPPLPPLFSMQPLSPILPELPLEAWPATDKTKREEVD
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]                                                (00:00:03)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:03)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:03)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:03)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:04)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:04)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:47)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/af8fbad4c522ebd/tmp/folded.pdb                (00:01:47)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:39)

• Minimal score value: -4.3142
• Maximal score value: 3.0829
• Average score: -0.1241
• Total score value: -22.2215

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	P	A	0.3975
2	L	A	1.0953
3	P	A	0.0239
4	P	A	-0.5882
5	H	A	-1.1639
6	P	A	-0.7639
7	G	A	-0.9791
8	S	A	-0.5219
9	P	A	-0.3023
10	G	A	0.1069
11	Y	A	1.0257
12	I	A	2.2969
13	N	A	1.5801
14	L	A	2.3659
15	S	A	1.5713
16	Y	A	1.7158
17	E	A	0.6442
18	V	A	1.9913
19	L	A	1.8698
20	T	A	0.7907
21	P	A	1.0351
22	L	A	1.6013
23	K	A	0.2263
24	W	A	1.2957
25	Y	A	1.7361
26	Q	A	-0.1477
27	S	A	-0.2027
28	M	A	0.6692
29	I	A	0.9783
30	R	A	-1.2372
31	Q	A	-1.2988
32	P	A	-0.4993
33	Y	A	0.8237
34	P	A	0.4107
35	S	A	0.7405
36	Y	A	1.2197
37	G	A	0.1045
38	Y	A	0.6029
39	E	A	-1.0270
40	P	A	-0.5247
41	M	A	0.4662
42	G	A	-0.0472
43	G	A	0.4023
44	W	A	1.3753
45	L	A	0.9862
46	H	A	-0.5206
47	H	A	-0.6345
48	Q	A	-0.1397
49	I	A	2.1226
50	I	A	3.0829
51	P	A	2.3920
52	V	A	3.0373
53	L	A	2.2477
54	S	A	0.1293
55	Q	A	-1.6347
56	Q	A	-2.4102
57	H	A	-2.0188
58	P	A	-1.2838
59	P	A	-0.9098
60	S	A	-0.9005
61	H	A	-0.8810
62	T	A	-0.1367
63	L	A	0.4880
64	Q	A	-0.8272
65	P	A	-1.3412
66	H	A	-1.8160
67	H	A	-1.7675
68	H	A	-0.8511
69	L	A	1.2751
70	P	A	1.4400
71	V	A	2.7311
72	V	A	2.4849
73	P	A	0.5912
74	A	A	-0.3096
75	Q	A	-1.3847
76	Q	A	-1.4459
77	P	A	-0.2904
78	V	A	0.9660
79	A	A	0.1216
80	P	A	-0.7464
81	Q	A	-1.5750
82	Q	A	-1.5518
83	P	A	-0.4127
84	M	A	1.1338
85	M	A	1.6393
86	P	A	1.2144
87	V	A	1.6888
88	P	A	0.0410
89	G	A	-0.9318
90	H	A	-1.4826
91	H	A	-1.4665
92	S	A	-0.5500
93	M	A	0.4546
94	T	A	-0.0272
95	P	A	-0.5223
96	T	A	-1.0373
97	Q	A	-2.2018
98	H	A	-2.4602
99	H	A	-2.6115
100	Q	A	-2.2925
101	P	A	-1.3116
102	N	A	-0.9646
103	I	A	0.9629
104	P	A	0.1942
105	P	A	-0.2553
106	S	A	-0.5811
107	A	A	-1.0618
108	Q	A	-1.6997
109	Q	A	-1.5607
110	P	A	-0.6200
111	F	A	0.4392
112	Q	A	-0.8327
113	Q	A	-1.0772
114	P	A	-0.3288
115	F	A	0.5106
116	Q	A	-0.9209
117	P	A	-0.5994
118	Q	A	-0.8088
119	A	A	0.1183
120	I	A	1.2793
121	P	A	0.1016
122	P	A	-0.6306
123	Q	A	-1.6273
124	S	A	-1.7652
125	H	A	-1.9680
126	Q	A	-1.9228
127	P	A	-0.9719
128	M	A	-0.3603
129	Q	A	-1.3824
130	P	A	-1.2731
131	Q	A	-1.4255
132	S	A	-0.8853
133	P	A	-0.2380
134	L	A	0.8011
135	H	A	-0.3437
136	P	A	-0.2074
137	M	A	0.4647
138	Q	A	-0.6088
139	P	A	0.1288
140	L	A	1.0567
141	A	A	0.1224
142	P	A	-0.5509
143	Q	A	-1.0371
144	P	A	-0.6534
145	P	A	-0.0594
146	L	A	1.2525
147	P	A	0.9638
148	P	A	1.2684
149	L	A	2.6278
150	F	A	2.6192
151	S	A	1.1371
152	M	A	1.3077
153	Q	A	-0.2075
154	P	A	0.0751
155	L	A	1.4164
156	S	A	0.9318
157	P	A	1.3745
158	I	A	2.4792
159	L	A	2.0522
160	P	A	0.5095
161	E	A	-0.2720
162	L	A	0.8381
163	P	A	0.2076
164	L	A	0.8638
165	E	A	-0.5732
166	A	A	0.0785
167	W	A	0.8451
168	P	A	-0.2158
169	A	A	-0.5415
170	T	A	-1.3149
171	D	A	-3.2312
172	K	A	-3.6390
173	T	A	-3.3088
174	K	A	-4.3142
175	R	A	-4.2625
176	E	A	-4.0620
177	E	A	-3.1077
178	V	A	-0.7578
179	D	A	-1.6613

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	1.3089	5.6525
4.5	1.2767	5.6525
5.0	1.2389	5.6525
5.5	1.2116	5.6525
6.0	1.2119	5.6525
6.5	1.2394	5.6525
7.0	1.2748	5.6525
7.5	1.3041	5.6525
8.0	1.3277	5.6525
8.5	1.3497	5.6525
9.0	1.3719	5.6525