Project name: bd037f18440320f

Chain sequence(s)	A: KFNKEQQNAFYEILHLPNLNEEQRNAFIQSLKDDPSQSANLLAEAKKLNEQQAAFYEILSLPNLNEEQRNAFIQSLKDDPSQSANLLAEAKKLNEQQAAFYEILHLPNLNEEQRNAFIQSLKDDPSQSANLLAEAKKLNEQQAAFYEILHLPNLNEEQRNAFIQSLKDDPSQSANLLAEAKKLNDAQA; C: MKFNKEQQNAFYEILHLPNLNEEQRNAFIQSLKDDPSQSANLLAEAKKLNEQQAAFYEILSLPNLNEEQRNAFIQSLKDDPSQSANLLAEAKKLNEQQAAFYEILHLPNLNEEQRNAFIQSLKDDPSQSANLLAEAKKLNEQQAAFYEILHLPNLNEEQRNAFIQSLKDDPSQSANLLAEAKKLNDAQA; B: MKFNKEQQNAFYEILHLPNLNEEQRNAFIQSLKDDPSQSANLLAEAKKLNEQQAAFYEILSLPNLNEEQRNAFIQSLKDDPSQSANLLAEAKKLNEQQAAFYEILHLPNLNEEQRNAFIQSLKDDPSQSANLLAEAKKLNEQQAAFYEILHLPNLNEEQRNAFIQSLKDDPSQSANLLAEAKKLNDAQA; E: FNKEQQNAFYEILHLPNLNEEQRNAFIQSLKDDPSQSANLLAEAKKLNEQQAAFYEILSLPNLNEEQRNAFIQSLKDDPSQSANLLAEAKKLNEQQAAFYEILHLPNLNEEQRNAFIQSLKDDPSQSANLLAEAKKLNEQQAAFYEILHLPNLNEEQRNAFIQSLKDDPSQSANLLAEAKKLNDAQA; D: KFNKEQQNAFYEILHLPNLNEEQRNAFIQSLKDDPSQSANLLAEAKKLNEQQAAFYEILSLPNLNEEQRNAFIQSLKDDPSQSANLLAEAKKLNEQQAAFYEILHLPNLNEEQRNAFIQSLKDDPSQSANLLAEAKKLNEQQAAFYEILHLPNLNEEQRNAFIQSLKDDPSQSANLLAEAKKLNDAQA; G: KFNKEQQNAFYEILHLPNLNEEQRNAFIQSLKDDPSQSANLLAEAKKLNEQQAAFYEILSLPNLNEEQRNAFIQSLKDDPSQSANLLAEAKKLNEQQAAFYEILHLPNLNEEQRNAFIQSLKDDPSQSANLLAEAKKLNEQQAAFYEILHLPNLNEEQRNAFIQSLKDDPSQSANLLAEAKKLNDAQA; F: KFNKEQQNAFYEILHLPNLNEEQRNAFIQSLKDDPSQSANLLAEAKKLNEQQAAFYEILSLPNLNEEQRNAFIQSLKDDPSQSANLLAEAKKLNEQQAAFYEILHLPNLNEEQRNAFIQSLKDDPSQSANLLAEAKKLNEQQAAFYEILHLPNLNEEQRNAFIQSLKDDPSQSANLLAEAKKLNDAQA; I: KFNKEQQNAFYEILHLPNLNEEQRNAFIQSLKDDPSQSANLLAEAKKLNEQQAAFYEILSLPNLNEEQRNAFIQSLKDDPSQSANLLAEAKKLNEQQAAFYEILHLPNLNEEQRNAFIQSLKDDPSQSANLLAEAKKLNEQQAAFYEILHLPNLNEEQRNAFIQSLKDDPSQSANLLAEAKKLNDAQA; H: FNKEQQNAFYEILHLPNLNEEQRNAFIQSLKDDPSQSANLLAEAKKLNEQQAAFYEILSLPNLNEEQRNAFIQSLKDDPSQSANLLAEAKKLNEQQAAFYEILHLPNLNEEQRNAFIQSLKDDPSQSANLLAEAKKLNEQQAAFYEILHLPNLNEEQRNAFIQSLKDDPSQSANLLAEAKKLNDAQA; K: FNKEQQNAFYEILHLPNLNEEQRNAFIQSLKDDPSQSANLLAEAKKLNEQQAAFYEILSLPNLNEEQRNAFIQSLKDDPSQSANLLAEAKKLNEQQAAFYEILHLPNLNEEQRNAFIQSLKDDPSQSANLLAEAKKLNEQQAAFYEILHLPNLNEEQRNAFIQSLKDDPSQSANLLAEAKKLNDAQA; J: FNKEQQNAFYEILHLPNLNEEQRNAFIQSLKDDPSQSANLLAEAKKLNEQQAAFYEILSLPNLNEEQRNAFIQSLKDDPSQSANLLAEAKKLNEQQAAFYEILHLPNLNEEQRNAFIQSLKDDPSQSANLLAEAKKLNEQQAAFYEILHLPNLNEEQRNAFIQSLKDDPSQSANLLAEAKKLNDAQA; L: NKEQQNAFYEILHLPNLNEEQRNAFIQSLKDDPSQSANLLAEAKKLNEQQAAFYEILSLPNLNEEQRNAFIQSLKDDPSQSANLLAEAKKLNEQQAAFYEILHLPNLNEEQRNAFIQSLKDDPSQSANLLAEAKKLNEQQAAFYEILHLPNLNEEQRNAFIQSLKDDPSQSANLLAEAKKLNDAQA
Selected Chain(s)	A,C,B,E,D,G,F,I,H,K,J,L
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]                                                (00:00:02)
[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 all 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.  (00:00:08)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:08)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:53:39)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/bd037f18440320f/tmp/folded.pdb                (00:53:39)
[INFO]       Main:     Simulation completed successfully.                                          (01:09:12)

• Minimal score value: -3.8807
• Maximal score value: 1.443
• Average score: -1.3851
• Total score value: -3119.3446

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
33	M	C	0.0899
34	K	C	-1.3493
35	F	C	0.0000
36	N	C	-2.9223
37	K	C	-3.7625
38	E	C	-3.4634
39	Q	C	-2.6488
40	Q	C	-2.6519
41	N	C	-2.8401
42	A	C	0.0000
43	F	C	0.0000
44	Y	C	-1.4848
45	E	C	-1.9774
46	I	C	0.0000
47	L	C	-1.0360
48	H	C	-1.3844
49	L	C	0.0000
50	P	C	-1.2689
51	N	C	-1.4321
52	L	C	0.0000
53	N	C	-2.7703
54	E	C	-3.7614
55	E	C	-3.4173
56	Q	C	-2.2801
57	R	C	-2.5511
58	N	C	-2.9391
59	A	C	-2.0064
60	F	C	0.0000
61	I	C	0.0000
62	Q	C	-2.4828
63	S	C	-2.0122
64	L	C	0.0000
65	K	C	-2.7018
66	D	C	-3.1089
67	D	C	-2.4622
68	P	C	0.0000
69	S	C	-1.2951
70	Q	C	-1.2035
71	S	C	-1.0929
72	A	C	-0.6483
73	N	C	-0.8085
74	L	C	-0.5232
75	L	C	-0.6458
76	A	C	-0.8068
77	E	C	-1.4755
78	A	C	0.0000
79	K	C	-1.8255
80	K	C	-1.6648
81	L	C	-1.0259
82	N	C	0.0000
83	E	C	-2.2656
84	Q	C	-1.4145
85	Q	C	-1.1352
86	A	C	-1.0213
87	A	C	0.0000
88	F	C	-0.6512
89	Y	C	0.0000
90	E	C	-0.7801
91	I	C	0.0000
92	L	C	0.0000
93	S	C	0.0000
94	L	C	0.0000
95	P	C	-0.3373
96	N	C	-0.5230
97	L	C	0.0000
98	N	C	-2.5017
99	E	C	-3.4686
100	E	C	-3.4245
101	Q	C	-2.1819
102	R	C	0.0000
103	N	C	-2.4862
104	A	C	-1.8958
105	F	C	0.0000
106	I	C	-1.3143
107	Q	C	-1.6479
108	S	C	0.0000
109	L	C	0.0000
110	K	C	-2.0609
111	D	C	-1.7950
112	D	C	0.0000
113	P	C	-0.9316
114	S	C	0.0000
115	Q	C	0.0000
116	S	C	0.0000
117	A	C	-0.8666
118	N	C	-1.6744
119	L	C	0.0000
120	L	C	-0.6989
121	A	C	-1.3617
122	E	C	-1.9382
123	A	C	0.0000
124	K	C	-1.5370
125	K	C	-1.9823
126	L	C	-0.9752
127	N	C	0.0000
128	E	C	-0.9639
129	Q	C	-0.8866
130	Q	C	-0.3511
131	A	C	0.0000
132	A	C	0.0000
133	F	C	0.3173
134	Y	C	0.6718
135	E	C	-0.2649
136	I	C	0.0000
137	L	C	0.4157
138	H	C	-0.6219
139	L	C	0.0000
140	P	C	-1.2124
141	N	C	0.0000
142	L	C	0.0000
143	N	C	-2.1485
144	E	C	-1.9158
145	E	C	-2.6108
146	Q	C	-1.7828
147	R	C	0.0000
148	N	C	-1.5527
149	A	C	-1.2317
150	F	C	0.0000
151	I	C	0.0000
152	Q	C	-1.9947
153	S	C	-1.8721
154	L	C	0.0000
155	K	C	-3.1157
156	D	C	-3.2567
157	D	C	-2.5286
158	P	C	-2.0294
159	S	C	-1.6385
160	Q	C	-1.8594
161	S	C	0.0000
162	A	C	-1.1015
163	N	C	-1.8401
164	L	C	-1.4660
165	L	C	-1.1454
166	A	C	-1.5817
167	E	C	-2.4397
168	A	C	0.0000
169	K	C	-2.1222
170	K	C	-2.9238
171	L	C	-1.8189
172	N	C	0.0000
173	E	C	-2.5968
174	Q	C	-1.8311
175	Q	C	-1.2413
176	A	C	0.0000
177	A	C	0.0000
178	F	C	-0.0389
179	Y	C	0.6834
180	E	C	0.0000
181	I	C	0.0000
182	L	C	0.4594
183	H	C	-0.0285
184	L	C	0.0000
185	P	C	-0.7507
186	N	C	-1.1800
187	L	C	0.0000
188	N	C	-2.9203
189	E	C	-3.5698
190	E	C	-3.5257
191	Q	C	-2.4769
192	R	C	-2.3482
193	N	C	-2.6090
194	A	C	-1.8733
195	F	C	0.0000
196	I	C	-1.5812
197	Q	C	-2.7427
198	S	C	-2.4202
199	L	C	0.0000
200	K	C	-3.5225
201	D	C	-3.7496
202	D	C	-3.2242
203	P	C	-2.6495
204	S	C	-1.8248
205	Q	C	-2.0096
206	S	C	-1.8964
207	A	C	-1.2708
208	N	C	-1.8487
209	L	C	-1.5051
210	L	C	-1.0044
211	A	C	-1.7333
212	E	C	-2.5114
213	A	C	0.0000
214	K	C	-1.7336
215	K	C	-2.8270
216	L	C	-1.4256
217	N	C	0.0000
218	D	C	-1.9358
219	A	C	-1.2336
220	Q	C	-1.1097
221	A	C	-0.5690
34	K	A	-1.9779
35	F	A	-2.0850
36	N	A	-2.6589
37	K	A	-3.4054
38	E	A	-3.3468
39	Q	A	-2.6943
40	Q	A	-2.6375
41	N	A	-2.3233
42	A	A	0.0000
43	F	A	-0.3317
44	Y	A	0.0751
45	E	A	-0.9797
46	I	A	0.0000
47	L	A	-0.2313
48	H	A	-0.8123
49	L	A	0.0000
50	P	A	-1.0337
51	N	A	-1.1722
52	L	A	0.0000
53	N	A	-2.8001
54	E	A	-3.6384
55	E	A	-3.6103
56	Q	A	-2.6819
57	R	A	-2.5707
58	N	A	-2.9451
59	A	A	-2.4059
60	F	A	0.0000
61	I	A	-1.4428
62	Q	A	-2.6215
63	S	A	0.0000
64	L	A	0.0000
65	K	A	-3.3138
66	D	A	-3.3341
67	D	A	-2.6380
68	P	A	-2.1174
69	S	A	-1.3419
70	Q	A	-1.3099
71	S	A	-1.3121
72	A	A	-0.9840
73	N	A	-1.3215
74	L	A	0.0000
75	L	A	-0.6582
76	A	A	-0.8695
77	E	A	0.0000
78	A	A	0.0000
79	K	A	-1.9843
80	K	A	-2.2361
81	L	A	0.0000
82	N	A	-1.9541
83	E	A	-2.5455
84	Q	A	0.0000
85	Q	A	-1.0823
86	A	A	-0.7718
87	A	A	0.0000
88	F	A	0.3305
89	Y	A	1.0136
90	E	A	-0.6220
91	I	A	0.0000
92	L	A	0.4086
93	S	A	-0.0167
94	L	A	-0.6517
95	P	A	-0.6267
96	N	A	-1.2929
97	L	A	0.0000
98	N	A	-2.6361
99	E	A	-3.5445
100	E	A	-3.5287
101	Q	A	-2.4360
102	R	A	-2.3189
103	N	A	-2.6341
104	A	A	-1.8907
105	F	A	0.0000
106	I	A	0.0000
107	Q	A	-1.3627
108	S	A	-1.1962
109	L	A	0.0000
110	K	A	-2.0108
111	D	A	0.0000
112	D	A	-1.3492
113	P	A	-1.0441
114	S	A	-1.3093
115	Q	A	-0.9825
116	S	A	0.0000
117	A	A	-0.5618
118	N	A	-0.8194
119	L	A	-0.5277
120	L	A	-0.4838
121	A	A	-0.9739
122	E	A	-1.5233
123	A	A	0.0000
124	K	A	-2.4715
125	K	A	-2.6564
126	L	A	-1.6205
127	N	A	0.0000
128	E	A	-2.7253
129	Q	A	-1.8850
130	Q	A	-1.1267
131	A	A	-0.9451
132	A	A	0.0000
133	F	A	-0.0484
134	Y	A	0.2065
135	E	A	-0.8319
136	I	A	0.0000
137	L	A	0.0276
138	H	A	-0.9924
139	L	A	0.0000
140	P	A	-1.1146
141	N	A	0.0000
142	L	A	0.0000
143	N	A	-2.2321
144	E	A	-2.1468
145	E	A	-2.7561
146	Q	A	-1.9568
147	R	A	0.0000
148	N	A	-2.0917
149	A	A	-1.5575
150	F	A	0.0000
151	I	A	-1.2612
152	Q	A	-2.3038
153	S	A	-1.9928
154	L	A	0.0000
155	K	A	-3.1293
156	D	A	-3.2589
157	D	A	-2.4973
158	P	A	-1.8550
159	S	A	-1.5746
160	Q	A	-1.8832
161	S	A	-1.6736
162	A	A	-1.2669
163	N	A	-1.8014
164	L	A	-1.4747
165	L	A	-1.2694
166	A	A	-1.8314
167	E	A	-2.9176
168	A	A	0.0000
169	K	A	-2.7990
170	K	A	-3.2596
171	L	A	-2.0753
172	N	A	-2.1797
173	E	A	-2.6703
174	Q	A	-1.8522
175	Q	A	-1.1201
176	A	A	-0.8025
177	A	A	0.0000
178	F	A	0.0265
179	Y	A	0.6575
180	E	A	0.0000
181	I	A	0.0000
182	L	A	0.2677
183	H	A	-0.1523
184	L	A	0.0000
185	P	A	-0.9229
186	N	A	-1.2056
187	L	A	0.0000
188	N	A	-2.6869
189	E	A	-3.4337
190	E	A	-3.4397
191	Q	A	-2.2124
192	R	A	-2.2369
193	N	A	-2.6134
194	A	A	-1.6121
195	F	A	0.0000
196	I	A	-1.5379
197	Q	A	-2.6673
198	S	A	-2.3272
199	L	A	0.0000
200	K	A	-3.4596
201	D	A	-3.7195
202	D	A	-3.2417
203	P	A	-2.6500
204	S	A	-2.0055
205	Q	A	-2.0159
206	S	A	0.0000
207	A	A	-1.4316
208	N	A	-1.8487
209	L	A	-1.4344
210	L	A	-1.0098
211	A	A	-1.7704
212	E	A	-2.6777
213	A	A	0.0000
214	K	A	-2.0042
215	K	A	-2.9425
216	L	A	-1.5038
217	N	A	0.0000
218	D	A	-2.1127
219	A	A	-1.3607
220	Q	A	-1.3088
221	A	A	-0.6429
34	K	D	-1.9722
35	F	D	-1.8252
36	N	D	-2.3913
37	K	D	-3.1160
38	E	D	-3.1081
39	Q	D	-2.3005
40	Q	D	-1.7154
41	N	D	-1.4333
42	A	D	0.0000
43	F	D	-0.0431
44	Y	D	0.5234
45	E	D	-0.3176
46	I	D	0.0000
47	L	D	0.4811
48	H	D	-0.7265
49	L	D	0.0000
50	P	D	-1.0471
51	N	D	-1.2286
52	L	D	0.0000
53	N	D	-2.6520
54	E	D	-3.7199
55	E	D	-3.3697
56	Q	D	-2.3156
57	R	D	-2.2398
58	N	D	-2.7837
59	A	D	-1.9069
60	F	D	-1.1410
61	I	D	-1.5130
62	Q	D	-2.6175
63	S	D	-2.2723
64	L	D	0.0000
65	K	D	-3.1245
66	D	D	-3.6232
67	D	D	-3.3912
68	P	D	-2.5811
69	S	D	-1.7024
70	Q	D	-1.6210
71	S	D	0.0000
72	A	D	-0.6329
73	N	D	-0.8494
74	L	D	0.0000
75	L	D	-0.0410
76	A	D	-0.6627
77	E	D	-1.1184
78	A	D	0.0000
79	K	D	-1.0382
80	K	D	-1.2270
81	L	D	-0.6470
82	N	D	0.0000
83	E	D	-1.4831
84	Q	D	0.0000
85	Q	D	-0.5367
86	A	D	-0.6451
87	A	D	0.0000
88	F	D	-0.1993
89	Y	D	0.0000
90	E	D	-0.8647
91	I	D	0.0000
92	L	D	0.0000
93	S	D	0.0000
94	L	D	0.0000
95	P	D	-0.4760
96	N	D	-0.7590
97	L	D	0.0000
98	N	D	-2.5978
99	E	D	-3.5765
100	E	D	-3.6325
101	Q	D	-2.3721
102	R	D	0.0000
103	N	D	-2.6384
104	A	D	-2.3524
105	F	D	-1.1172
106	I	D	-1.0235
107	Q	D	-1.7537
108	S	D	-1.2313
109	L	D	0.0000
110	K	D	-1.8685
111	D	D	0.0000
112	D	D	0.0000
113	P	D	-0.8297
114	S	D	-0.9406
115	Q	D	-0.7817
116	S	D	0.0000
117	A	D	-0.8926
118	N	D	-1.5800
119	L	D	0.0000
120	L	D	-0.9296
121	A	D	-1.4614
122	E	D	-2.0909
123	A	D	0.0000
124	K	D	-2.1989
125	K	D	-2.6259
126	L	D	-1.4094
127	N	D	0.0000
128	E	D	-1.8011
129	Q	D	-1.2534
130	Q	D	-0.4851
131	A	D	-0.4486
132	A	D	0.0000
133	F	D	0.0283
134	Y	D	0.5458
135	E	D	-0.2111
136	I	D	0.0000
137	L	D	-0.2455
138	H	D	-0.7560
139	L	D	0.0000
140	P	D	-1.1695
141	N	D	-1.1694
142	L	D	0.0000
143	N	D	-2.5956
144	E	D	-3.5321
145	E	D	-3.5425
146	Q	D	-2.4175
147	R	D	-2.8467
148	N	D	-2.9925
149	A	D	-2.1024
150	F	D	0.0000
151	I	D	0.0000
152	Q	D	-2.8125
153	S	D	-2.2633
154	L	D	0.0000
155	K	D	-3.3609
156	D	D	-3.4240
157	D	D	-2.5764
158	P	D	-2.2217
159	S	D	-1.7007
160	Q	D	-1.7546
161	S	D	0.0000
162	A	D	-1.0762
163	N	D	-1.7882
164	L	D	-1.1191
165	L	D	-0.9478
166	A	D	-1.4391
167	E	D	-2.4308
168	A	D	0.0000
169	K	D	0.0000
170	K	D	-2.9204
171	L	D	-1.9134
172	N	D	0.0000
173	E	D	-2.7722
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163	N	J	-1.8048
164	L	J	-1.2718
165	L	J	-0.9521
166	A	J	-1.4365
167	E	J	-2.1781
168	A	J	0.0000
169	K	J	-2.0116
170	K	J	-2.8253
171	L	J	-1.8875
172	N	J	0.0000
173	E	J	-2.5912
174	Q	J	-1.7688
175	Q	J	-1.1078
176	A	J	-1.0417
177	A	J	0.0000
178	F	J	0.7471
179	Y	J	0.7182
180	E	J	0.0000
181	I	J	0.0000
182	L	J	0.1902
183	H	J	-0.3730
184	L	J	0.0000
185	P	J	-0.9700
186	N	J	-1.1353
187	L	J	-1.7677
188	N	J	-2.6694
189	E	J	-3.5931
190	E	J	-3.5430
191	Q	J	-2.5760
192	R	J	-2.6505
193	N	J	-2.8758
194	A	J	-1.9845
195	F	J	-1.0963
196	I	J	-0.9459
197	Q	J	-1.7037
198	S	J	-1.2344
199	L	J	0.0000
200	K	J	-1.4552
201	D	J	-1.3928
202	D	J	-1.1570
203	P	J	-1.0490
204	S	J	-0.7448
205	Q	J	-0.8076
206	S	J	-0.8627
207	A	J	-0.6259
208	N	J	-1.4150
209	L	J	0.0000
210	L	J	-0.5913
211	A	J	-1.3877
212	E	J	-2.0016
213	A	J	0.0000
214	K	J	-1.9400
215	K	J	-2.9376
216	L	J	-1.5295
217	N	J	0.0000
218	D	J	-2.3909
219	A	J	-1.5121
220	Q	J	-1.2581
221	A	J	-0.6908
35	F	K	0.4276
36	N	K	-2.0294
37	K	K	-3.3416
38	E	K	-3.4446
39	Q	K	-2.5568
40	Q	K	-2.1900
41	N	K	-2.5230
42	A	K	0.0000
43	F	K	-0.6301
44	Y	K	0.3025
45	E	K	-1.2882
46	I	K	0.0000
47	L	K	-0.0553
48	H	K	-0.9198
49	L	K	0.0000
50	P	K	-0.9346
51	N	K	-1.2110
52	L	K	0.0000
53	N	K	-2.8848
54	E	K	-3.7779
55	E	K	-3.6289
56	Q	K	-2.5593
57	R	K	-2.5822
58	N	K	-2.8113
59	A	K	-1.8685
60	F	K	0.0000
61	I	K	-1.1449
62	Q	K	-2.3327
63	S	K	-2.2206
64	L	K	0.0000
65	K	K	-3.1751
66	D	K	-3.6901
67	D	K	-3.4279
68	P	K	-2.4012
69	S	K	-1.9896
70	Q	K	-2.4460
71	S	K	0.0000
72	A	K	-1.5085
73	N	K	-2.0541
74	L	K	-1.5553
75	L	K	-1.4297
76	A	K	-1.9033
77	E	K	-2.8381
78	A	K	0.0000
79	K	K	-2.9280
80	K	K	-3.3016
81	L	K	-2.1245
82	N	K	0.0000
83	E	K	-2.6941
84	Q	K	-2.0194
85	Q	K	-1.0661
86	A	K	-0.7907
87	A	K	0.0000
88	F	K	-0.0372
89	Y	K	0.6706
90	E	K	-0.6459
91	I	K	0.0000
92	L	K	0.3368
93	S	K	-0.0272
94	L	K	-0.6209
95	P	K	-0.7307
96	N	K	-1.0850
97	L	K	0.0000
98	N	K	-2.2381
99	E	K	-2.8435
100	E	K	-2.9397
101	Q	K	-1.9713
102	R	K	-1.9951
103	N	K	-2.5647
104	A	K	-1.8240
105	F	K	0.0000
106	I	K	0.0000
107	Q	K	-2.7639
108	S	K	-2.2858
109	L	K	0.0000
110	K	K	-3.2820
111	D	K	-3.4328
112	D	K	-2.6003
113	P	K	-2.2680
114	S	K	-1.7539
115	Q	K	-1.7989
116	S	K	0.0000
117	A	K	-1.3419
118	N	K	-1.9807
119	L	K	-1.5921
120	L	K	-1.4951
121	A	K	-1.9133
122	E	K	-3.0562
123	A	K	0.0000
124	K	K	-3.1676
125	K	K	-3.4535
126	L	K	-2.1837
127	N	K	-2.3482
128	E	K	-2.9697
129	Q	K	-1.9178
130	Q	K	-1.2452
131	A	K	-1.0958
132	A	K	0.0000
133	F	K	-0.4344
134	Y	K	-0.0790
135	E	K	-1.2612
136	I	K	0.0000
137	L	K	-0.2776
138	H	K	-1.4538
139	L	K	0.0000
140	P	K	-1.2457
141	N	K	0.0000
142	L	K	0.0000
143	N	K	-2.1799
144	E	K	-1.9924
145	E	K	-2.7256
146	Q	K	-1.9179
147	R	K	0.0000
148	N	K	-1.5472
149	A	K	-1.1566
150	F	K	-0.7640
151	I	K	-1.1738
152	Q	K	-2.3431
153	S	K	-1.9086
154	L	K	0.0000
155	K	K	-2.7909
156	D	K	-3.1705
157	D	K	-2.0993
158	P	K	-1.8348
159	S	K	-1.2958
160	Q	K	-0.8490
161	S	K	0.0000
162	A	K	-0.4750
163	N	K	-0.4459
164	L	K	-0.4339
165	L	K	-0.5863
166	A	K	-1.0043
167	E	K	-1.7834
168	A	K	0.0000
169	K	K	-2.2695
170	K	K	-2.9773
171	L	K	-1.9141
172	N	K	0.0000
173	E	K	-2.7476
174	Q	K	-2.0310
175	Q	K	-1.1981
176	A	K	-0.7009
177	A	K	0.0000
178	F	K	0.2042
179	Y	K	0.5687
180	E	K	0.1248
181	I	K	0.0000
182	L	K	0.3867
183	H	K	-0.3598
184	L	K	0.0000
185	P	K	-1.0872
186	N	K	-1.7398
187	L	K	-2.0145
188	N	K	-3.0553
189	E	K	-3.7022
190	E	K	-3.6469
191	Q	K	-2.5167
192	R	K	-2.3673
193	N	K	-2.4963
194	A	K	-1.7502
195	F	K	-0.5459
196	I	K	-0.5275
197	Q	K	-1.1875
198	S	K	-0.9249
199	L	K	0.0000
200	K	K	-1.1390
201	D	K	0.0000
202	D	K	-1.1193
203	P	K	-1.3580
204	S	K	-1.3251
205	Q	K	-1.2682
206	S	K	-1.2596
207	A	K	-1.1033
208	N	K	-1.3479
209	L	K	-0.6073
210	L	K	-0.4876
211	A	K	-0.9416
212	E	K	-1.3997
213	A	K	0.0000
214	K	K	-1.5254
215	K	K	-2.6880
216	L	K	-1.5769
217	N	K	0.0000
218	D	K	-2.4237
219	A	K	-1.7114
220	Q	K	-1.9469
221	A	K	-0.9366
36	N	L	-3.1953
37	K	L	-3.8664
38	E	L	-3.7414
39	Q	L	-3.1860
40	Q	L	-2.8446
41	N	L	-2.6933
42	A	L	0.0000
43	F	L	-0.8050
44	Y	L	0.0007
45	E	L	-1.0483
46	I	L	0.0000
47	L	L	-0.1658
48	H	L	-0.8237
49	L	L	0.0000
50	P	L	-1.0729
51	N	L	-1.0931
52	L	L	0.0000
53	N	L	-2.7347
54	E	L	-3.6250
55	E	L	-3.5767
56	Q	L	-2.4289
57	R	L	-2.5927
58	N	L	-2.9234
59	A	L	-2.0852
60	F	L	0.0000
61	I	L	-1.5878
62	Q	L	-2.5897
63	S	L	-2.2592
64	L	L	0.0000
65	K	L	-3.2967
66	D	L	-3.4705
67	D	L	-2.7683
68	P	L	-2.5036
69	S	L	-1.8276
70	Q	L	-2.2625
71	S	L	-2.1077
72	A	L	-1.4373
73	N	L	-1.8614
74	L	L	-1.3326
75	L	L	-1.2727
76	A	L	-1.5280
77	E	L	-2.1158
78	A	L	0.0000
79	K	L	-2.5190
80	K	L	-2.9212
81	L	L	-1.7725
82	N	L	0.0000
83	E	L	-2.4873
84	Q	L	-1.6792
85	Q	L	-0.9106
86	A	L	-0.6409
87	A	L	0.0000
88	F	L	0.5296
89	Y	L	0.8444
90	E	L	-0.3184
91	I	L	0.0000
92	L	L	0.2674
93	S	L	-0.0550
94	L	L	0.0000
95	P	L	-0.7498
96	N	L	-1.2224
97	L	L	0.0000
98	N	L	-2.7784
99	E	L	-3.5834
100	E	L	-3.5200
101	Q	L	-2.4431
102	R	L	-2.4450
103	N	L	-2.7875
104	A	L	-2.1248
105	F	L	0.0000
106	I	L	-1.4030
107	Q	L	-2.8863
108	S	L	-2.3982
109	L	L	0.0000
110	K	L	-3.5479
111	D	L	-3.8682
112	D	L	-3.7636
113	P	L	-2.4447
114	S	L	-2.3127
115	Q	L	-1.9306
116	S	L	0.0000
117	A	L	-1.3292
118	N	L	-1.9246
119	L	L	-1.4320
120	L	L	-1.1402
121	A	L	-1.8054
122	E	L	-2.9546
123	A	L	0.0000
124	K	L	-2.8788
125	K	L	-3.3161
126	L	L	-2.1054
127	N	L	-2.3083
128	E	L	-3.0233
129	Q	L	-1.9210
130	Q	L	-1.0401
131	A	L	-0.7602
132	A	L	0.0000
133	F	L	0.0176
134	Y	L	0.6576
135	E	L	-0.3539
136	I	L	0.0000
137	L	L	0.2940
138	H	L	-1.0267
139	L	L	0.0000
140	P	L	-1.4053
141	N	L	0.0000
142	L	L	0.0000
143	N	L	-2.0377
144	E	L	-1.8312
145	E	L	-2.7107
146	Q	L	-1.7642
147	R	L	0.0000
148	N	L	-1.6015
149	A	L	-1.2304
150	F	L	-0.7861
151	I	L	-1.0648
152	Q	L	-2.2483
153	S	L	-2.1133
154	L	L	0.0000
155	K	L	-3.1480
156	D	L	-3.3413
157	D	L	-2.3404
158	P	L	-2.0056
159	S	L	-1.4599
160	Q	L	-1.0002
161	S	L	-0.9736
162	A	L	-0.3435
163	N	L	-0.2751
164	L	L	-0.1470
165	L	L	-0.1952
166	A	L	-0.6211
167	E	L	-1.1412
168	A	L	0.0000
169	K	L	-2.1891
170	K	L	-2.7545
171	L	L	-1.6467
172	N	L	-2.0175
173	E	L	-2.7421
174	Q	L	-1.9002
175	Q	L	-1.2417
176	A	L	-0.8595
177	A	L	0.0000
178	F	L	-0.0874
179	Y	L	0.5665
180	E	L	0.0000
181	I	L	0.0000
182	L	L	0.4476
183	H	L	-0.1520
184	L	L	0.0000
185	P	L	-0.6708
186	N	L	-1.2371
187	L	L	0.0000
188	N	L	-1.9616
189	E	L	-2.8888
190	E	L	-2.9198
191	Q	L	-2.0474
192	R	L	-1.8811
193	N	L	-2.3429
194	A	L	-1.7089
195	F	L	-1.3996
196	I	L	0.0000
197	Q	L	-2.7250
198	S	L	-2.1936
199	L	L	0.0000
200	K	L	-3.3125
201	D	L	-3.7068
202	D	L	-2.6284
203	P	L	-2.2152
204	S	L	-1.6448
205	Q	L	-1.3963
206	S	L	0.0000
207	A	L	-1.3094
208	N	L	-1.5998
209	L	L	-1.0629
210	L	L	-0.9107
211	A	L	-1.4325
212	E	L	-2.2138
213	A	L	0.0000
214	K	L	-1.7513
215	K	L	-2.8916
216	L	L	-1.5438
217	N	L	0.0000
218	D	L	-2.5165
219	A	L	-1.4065
220	Q	L	-1.1911
221	A	L	-0.6162

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	-0.9543	2.7628
4.5	-1.0633	2.711
5.0	-1.2053	2.6427
5.5	-1.3519	2.5775
6.0	-1.4719	2.5415
6.5	-1.5405	2.5586
7.0	-1.5529	2.6305
7.5	-1.5254	2.7375
8.0	-1.4768	2.8599
8.5	-1.4166	2.9877
9.0	-1.3475	3.1163