Project name: HK1 Gln799Lys [mutate: QK799A, QK799B]

Chain sequence(s)	A: DDQVKKIDKYLYAMRLSDETLIDIMTRFRKEMKNGLSRDFNPTATVKMLPTFVRSIPDGSEKGDFIALDLGGSSFRILRVQVNHEKNQNVHMESEVYDTPENIVHGSGSQLFDHVAECLGDFMEKRKIKDKKLPVGFTFSFPCQQSKIDEAILITWTKRFKASGVEGADVVKLLNKAIKKRGDYDANIVAVVNDTVGTMMTCGYDDQHCEVGLIIGTGTNACYMEELRHIDLVEGDEGRMCINTEWGAFGDDGSLEDIRTEFDREIDRGSLNPGKQLFEKMVSGMYLGELVRLILVKMAKEGLLFEGRITPELLTRGKFNTSDVSAIEKNKEGLHNAKEILTRLGVEPSDDDCVSVQHVCTIVSFRSANLVAATLGAILNRLRDNKGTPRLRTTVGVDGSLYKTHPQYSRRFHKTLRRLVPDSDVRFLLSESGSGKGAAMVTAVAYRLAEQHRQIEETLAHFHLTKDMLLEVKKRMRAEMELGLRKQTHNNAVVKMLPSFVRRTPDGTENGDFLALDLGGTNFRVLLVKIRSGKKRTVEMHNKIYAIPIEIMQGTGEELFDHIVSCISDFLDYMGIKGPRMPLGFTFSFPCQQTSLDAGILITWTKGFKATDCVGHDVVTLLRDAIKRREEFDLDVVAVVNDTVGTMMTCAYEEPTCEVGLIVGTGSNACYMEEMKNVEMVEGDQGQMCINMEWGAFGDNGCLDDIRTHYDRLVDEYSLNAGKQRYEKMISGMYLGEIVRNILIDFTKKGFLFRGQISETLKTRGIFETKFLSQIESDRLALLQVRAILQQLGLNSTCDDSILVKTVCGVVSRRAAQLCGAGMAAVVDKIRENRGLDRLNVTVGVDGTLYKLHPHFSRIMHQTVKELSPKCNVSFLLSEDGSGKGAALITAVGVRLRTE; B: DDQVKKIDKYLYAMRLSDETLIDIMTRFRKEMKNGLSRDFNPTATVKMLPTFVRSIPDGSEKGDFIALDLGGSSFRILRVQVNHEKNQNVHMESEVYDTPENIVHGSGSQLFDHVAECLGDFMEKRKIKDKKLPVGFTFSFPCQQSKIDEAILITWTKRFKASGVEGADVVKLLNKAIKKRGDYDANIVAVVNDTVGTMMTCGYDDQHCEVGLIIGTGTNACYMEELRHIDLVEGDEGRMCINTEWGAFGDDGSLEDIRTEFDREIDRGSLNPGKQLFEKMVSGMYLGELVRLILVKMAKEGLLFEGRITPELLTRGKFNTSDVSAIEKNKEGLHNAKEILTRLGVEPSDDDCVSVQHVCTIVSFRSANLVAATLGAILNRLRDNKGTPRLRTTVGVDGSLYKTHPQYSRRFHKTLRRLVPDSDVRFLLSESGSGKGAAMVTAVAYRLAEQHRQIEETLAHFHLTKDMLLEVKKRMRAEMELGLRKQTHNNAVVKMLPSFVRRTPDGTENGDFLALDLGGTNFRVLLVKIRSGKKRTVEMHNKIYAIPIEIMQGTGEELFDHIVSCISDFLDYMGIKGPRMPLGFTFSFPCQQTSLDAGILITWTKGFKATDCVGHDVVTLLRDAIKRREEFDLDVVAVVNDTVGTMMTCAYEEPTCEVGLIVGTGSNACYMEEMKNVEMVEGDQGQMCINMEWGAFGDNGCLDDIRTHYDRLVDEYSLNAGKQRYEKMISGMYLGEIVRNILIDFTKKGFLFRGQISETLKTRGIFETKFLSQIESDRLALLQVRAILQQLGLNSTCDDSILVKTVCGVVSRRAAQLCGAGMAAVVDKIRENRGLDRLNVTVGVDGTLYKLHPHFSRIMHQTVKELSPKCNVSFLLSEDGSGKGAALITAVGVRLRTE
Selected Chain(s)	A,B
Distance of aggregation	5 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No
Mutated residues	QK799A,QK799B
Energy difference between WT (input) and mutated protein (by FoldX)	0.10663 kcal/mol

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 all chain(s) selected           (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:02)
[INFO]       FoldX:    Building mutant model                                                       (00:35:48)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:36:08)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:51:58)
[INFO]       Main:     Simulation completed successfully.                                          (00:52:35)

• Minimal score value: -2.4367
• Maximal score value: 1.6676
• Average score: -0.3856
• Total score value: -693.3357

The table below lists A3D score for protein residues. Residues with A3D score > 0.0000 are marked by yellow rows.

residue index	residue name	chain	Aggrescan3D score	mutation
16	D	A	-2.1192
17	D	A	-2.4335
18	Q	A	-0.8771
19	V	A	0.1741
20	K	A	-1.7677
21	K	A	-0.9501
22	I	A	0.0000
23	D	A	-0.6905
24	K	A	-1.5062
25	Y	A	0.2034
26	L	A	0.0000
27	Y	A	1.1469
28	A	A	0.3032
29	M	A	0.0000
30	R	A	-1.0223
31	L	A	-0.0056
32	S	A	-0.2005
33	D	A	-1.0009
34	E	A	-1.9428
35	T	A	-0.4899
36	L	A	0.0000
37	I	A	1.0041
38	D	A	-0.9223
39	I	A	0.0000
40	M	A	0.0000
41	T	A	-0.2741
42	R	A	-0.3625
43	F	A	0.0000
44	R	A	-1.9111
45	K	A	-2.0481
46	E	A	-0.6127
47	M	A	0.0000
48	K	A	-1.7676
49	N	A	-0.6806
50	G	A	0.0000
51	L	A	0.0000
52	S	A	-0.3753
53	R	A	-1.9960
54	D	A	-1.0072
55	F	A	0.4908
56	N	A	-0.1025
57	P	A	-0.1241
58	T	A	-0.0355
59	A	A	0.0034
60	T	A	-0.0064
61	V	A	0.0000
62	K	A	-0.3143
63	M	A	0.0000
64	L	A	0.0000
65	P	A	0.0000
66	T	A	0.0000
67	F	A	0.4829
68	V	A	0.0000
69	R	A	-1.6248
70	S	A	-0.4561
71	I	A	0.2285
72	P	A	0.0000
73	D	A	-1.8266
74	G	A	-0.5716
75	S	A	-0.2840
76	E	A	-0.4227
77	K	A	-1.1835
78	G	A	-0.4030
79	D	A	-0.3713
80	F	A	0.0000
81	I	A	0.0000
82	A	A	0.0000
83	L	A	0.0000
84	D	A	-0.2874
85	L	A	0.0000
86	G	A	0.0000
87	G	A	-0.3568
88	S	A	-0.3070
89	S	A	-0.2292
90	F	A	0.0000
91	R	A	-0.0928
92	I	A	0.0000
93	L	A	0.0000
94	R	A	-0.2392
95	V	A	0.0000
96	Q	A	-0.7295
97	V	A	0.0000
98	N	A	-0.4848
99	H	A	-0.9464
100	E	A	-2.2111
101	K	A	-2.2730
102	N	A	-1.8406
103	Q	A	-1.5828
104	N	A	-1.3906
105	V	A	0.0618
106	H	A	-0.8570
107	M	A	-0.1833
108	E	A	-1.3079
109	S	A	-0.4940
110	E	A	-0.5589
111	V	A	1.5917
112	Y	A	0.1691
113	D	A	-1.7598
114	T	A	-0.3675
115	P	A	-0.4996
116	E	A	-1.9372
117	N	A	-0.8734
118	I	A	0.0000
119	V	A	0.0000
120	H	A	-0.5829
121	G	A	-0.2329
122	S	A	-0.1084
123	G	A	0.0000
124	S	A	-0.2716
125	Q	A	-0.3553
126	L	A	0.0000
127	F	A	0.0000
128	D	A	-0.7770
129	H	A	-0.4324
130	V	A	0.0000
131	A	A	0.0000
132	E	A	-1.2233
133	C	A	0.0000
134	L	A	0.0000
135	G	A	0.0000
136	D	A	-0.7462
137	F	A	0.0000
138	M	A	0.0000
139	E	A	-2.4367
140	K	A	-2.0851
141	R	A	-0.8800
142	K	A	-2.0079
143	I	A	0.0000
144	K	A	-0.8970
145	D	A	-2.1819
146	K	A	-2.2010
147	K	A	-1.9870
148	L	A	0.0000
149	P	A	0.0000
150	V	A	0.0000
151	G	A	0.0000
152	F	A	0.0000
153	T	A	0.0000
154	F	A	0.0000
155	S	A	-0.0251
156	F	A	0.0000
157	P	A	0.0000
158	C	A	0.0000
159	Q	A	-1.1854
160	Q	A	-0.4522
161	S	A	-0.5371
162	K	A	-1.5355
163	I	A	-0.1706
164	D	A	-0.9365
165	E	A	-0.4243
166	A	A	0.0000
167	I	A	0.3183
168	L	A	0.0000
169	I	A	0.4679
170	T	A	0.0736
171	W	A	0.0000
172	T	A	0.0000
173	K	A	-0.4163
174	R	A	-1.3138
175	F	A	0.0000
176	K	A	-0.5658
177	A	A	0.0000
178	S	A	-0.2103
179	G	A	-0.4877
180	V	A	0.0000
181	E	A	-1.2801
182	G	A	-0.6857
183	A	A	-0.1072
184	D	A	-0.1146
185	V	A	0.0000
186	V	A	0.0000
187	K	A	-1.6811
188	L	A	-0.0835
189	L	A	0.0000
190	N	A	-0.6741
191	K	A	-1.4889
192	A	A	0.0000
193	I	A	0.0000
194	K	A	-2.0157
195	K	A	-2.1411
196	R	A	-1.1858
197	G	A	-0.7834
198	D	A	-1.1670
199	Y	A	-0.3888
200	D	A	-1.7630
201	A	A	-0.4240
202	N	A	-0.5403
203	I	A	0.0000
204	V	A	0.0000
205	A	A	0.0000
206	V	A	0.0000
207	V	A	0.0000
208	N	A	0.0000
209	D	A	-0.2523
210	T	A	0.0000
211	V	A	0.0000
212	G	A	0.0000
213	T	A	0.0000
214	M	A	0.0000
215	M	A	0.0000
216	T	A	0.0000
217	C	A	0.0000
218	G	A	0.0000
219	Y	A	-0.0709
220	D	A	-1.7831
221	D	A	-0.7628
222	Q	A	-1.3619
223	H	A	-1.2005
224	C	A	0.0000
225	E	A	-0.2138
226	V	A	0.0000
227	G	A	0.0000
228	L	A	0.0000
229	I	A	0.2131
230	I	A	0.0000
231	G	A	0.0000
232	T	A	0.0426
233	G	A	0.0000
234	T	A	0.0000
235	N	A	-0.1519
236	A	A	0.0000
237	C	A	0.0000
238	Y	A	0.0000
239	M	A	0.0000
240	E	A	0.0000
241	E	A	-0.2769
242	L	A	0.0000
243	R	A	-2.1749
244	H	A	-0.6184
245	I	A	0.0000
246	D	A	-0.5828
247	L	A	0.7902
248	V	A	0.0516
249	E	A	-1.7989
250	G	A	-0.7784
251	D	A	-2.3169
252	E	A	-1.5089
253	G	A	-0.7408
254	R	A	-0.5074
255	M	A	0.0000
256	C	A	0.0000
257	I	A	0.0000
258	N	A	0.0000
259	T	A	0.0000
260	E	A	0.0000
261	W	A	0.0000
262	G	A	0.0000
263	A	A	0.0000
264	F	A	0.0000
265	G	A	0.0000
266	D	A	-0.7537
267	D	A	-1.9245
268	G	A	-0.6635
269	S	A	-0.1903
270	L	A	0.0000
271	E	A	-1.2712
272	D	A	-1.9257
273	I	A	-0.1257
274	R	A	0.0000
275	T	A	0.0000
276	E	A	-1.8199
277	F	A	0.0000
278	D	A	0.0000
279	R	A	-0.9129
280	E	A	-0.9834
281	I	A	0.0000
282	D	A	-0.3697
283	R	A	-0.5250
284	G	A	-0.1800
285	S	A	0.0503
286	L	A	0.5717
287	N	A	-0.0808
288	P	A	-0.1505
289	G	A	-0.5076
290	K	A	-1.4268
291	Q	A	-0.3753
292	L	A	0.0000
293	F	A	0.0000
294	E	A	0.0000
295	K	A	0.0000
296	M	A	0.0000
297	V	A	0.0000
298	S	A	0.0000
299	G	A	0.0142
300	M	A	0.4389
301	Y	A	0.0000
302	L	A	0.0000
303	G	A	0.0000
304	E	A	-0.2094
305	L	A	0.0000
306	V	A	0.0000
307	R	A	0.0000
308	L	A	0.1926
309	I	A	0.0000
310	L	A	0.0000
311	V	A	0.0000
312	K	A	-0.9338
313	M	A	0.0000
314	A	A	0.0000
315	K	A	-2.0353
316	E	A	-2.2195
317	G	A	-0.7429
318	L	A	0.4357
319	L	A	0.0000
320	F	A	0.0000
321	E	A	-1.8495
322	G	A	-0.8363
323	R	A	-1.2145
324	I	A	0.3525
325	T	A	0.0560
326	P	A	-0.3905
327	E	A	-0.7686
328	L	A	0.0000
329	L	A	0.2388
330	T	A	-0.2461
331	R	A	-1.1956
332	G	A	-0.8054
333	K	A	-0.8027
334	F	A	0.0000
335	N	A	-1.2747
336	T	A	-0.2864
337	S	A	-0.2145
338	D	A	0.0000
339	V	A	0.0000
340	S	A	0.0000
341	A	A	0.0146
342	I	A	0.0000
343	E	A	0.0000
344	K	A	-1.0147
345	N	A	-1.7307
346	K	A	-2.2070
347	E	A	-1.7972
348	G	A	0.0000
349	L	A	0.3748
350	H	A	-0.9310
351	N	A	-0.4193
352	A	A	0.0000
353	K	A	-1.1092
354	E	A	-1.9624
355	I	A	0.0000
356	L	A	0.0000
357	T	A	-0.3272
358	R	A	-1.6159
359	L	A	0.0000
360	G	A	-0.4663
361	V	A	0.0000
362	E	A	-1.8267
363	P	A	-0.3826
364	S	A	-0.6179
365	D	A	-2.1354
366	D	A	-2.1620
367	D	A	-0.5214
368	C	A	0.0000
369	V	A	0.5967
370	S	A	0.0000
371	V	A	0.0000
372	Q	A	-0.2426
373	H	A	-0.2090
374	V	A	0.0000
375	C	A	0.0000
376	T	A	-0.0124
377	I	A	0.0000
378	V	A	0.0000
379	S	A	0.0000
380	F	A	0.9311
381	R	A	0.0000
382	S	A	0.0000
383	A	A	0.0000
384	N	A	0.0000
385	L	A	0.0000
386	V	A	0.0000
387	A	A	0.0000
388	A	A	0.0000
389	T	A	0.0000
390	L	A	0.0000
391	G	A	0.0000
392	A	A	0.0000
393	I	A	0.0000
394	L	A	0.0000
395	N	A	-0.3202
396	R	A	-0.3454
397	L	A	0.0000
398	R	A	-0.5712
399	D	A	-1.8719
400	N	A	-0.7371
401	K	A	-1.2102
402	G	A	-0.6760
403	T	A	-0.1803
404	P	A	-0.5365
405	R	A	-1.5064
406	L	A	0.0000
407	R	A	-1.8908
408	T	A	0.0000
409	T	A	0.0000
410	V	A	0.0000
411	G	A	0.0000
412	V	A	0.0000
413	D	A	-0.2655
414	G	A	-0.1430
415	S	A	-0.3481
416	L	A	0.0000
417	Y	A	0.0000
418	K	A	-1.1745
419	T	A	-0.2790
420	H	A	0.0000
421	P	A	-0.0827
422	Q	A	0.0000
423	Y	A	0.0000
424	S	A	-0.3858
425	R	A	-1.8952
426	R	A	-0.5711
427	F	A	0.0000
428	H	A	-0.4632
429	K	A	-1.7278
430	T	A	0.0000
431	L	A	0.0000
432	R	A	-1.8030
433	R	A	-1.6820
434	L	A	-0.1120
435	V	A	0.0000
436	P	A	-0.3622
437	D	A	-0.6318
438	S	A	-0.2089
439	D	A	-0.6362
440	V	A	0.0000
441	R	A	-0.9686
442	F	A	0.1871
443	L	A	0.5706
444	L	A	0.4626
445	S	A	0.0000
446	E	A	-1.8371
447	S	A	-0.4385
448	G	A	-0.0671
449	S	A	0.0000
450	G	A	0.0000
451	K	A	0.0000
452	G	A	0.0000
453	A	A	0.0000
454	A	A	0.0000
455	M	A	0.0000
456	V	A	0.0000
457	T	A	0.0000
458	A	A	0.1473
459	V	A	0.5684
460	A	A	0.0000
461	Y	A	-0.0011
462	R	A	-1.5540
463	L	A	0.4081
464	A	A	-0.1764
465	E	A	-1.6587
466	Q	A	-0.7719
467	H	A	-1.3930
468	R	A	-2.2847
469	Q	A	-0.8452
470	I	A	-0.2260
471	E	A	-2.1218
472	E	A	-2.1622
473	T	A	-0.3433
474	L	A	0.0000
475	A	A	-0.1389
476	H	A	-0.9820
477	F	A	0.0000
478	H	A	-0.9517
479	L	A	0.0084
480	T	A	-0.3143
481	K	A	-1.9610
482	D	A	-2.0631
483	M	A	-0.1881
484	L	A	0.0000
485	L	A	0.1642
486	E	A	-1.0416
487	V	A	0.0000
488	K	A	-0.4612
489	K	A	-1.8920
490	R	A	-0.6145
491	M	A	0.0000
492	R	A	-1.0080
493	A	A	-0.1308
494	E	A	0.0000
495	M	A	0.0000
496	E	A	-0.9304
497	L	A	0.5363
498	G	A	0.0000
499	L	A	0.0000
500	R	A	-0.5811
501	K	A	-1.9701
502	Q	A	-1.5177
503	T	A	-0.2896
504	H	A	-0.4270
505	N	A	-1.5440
506	N	A	-1.5098
507	A	A	0.0000
508	V	A	0.2138
509	V	A	0.0000
510	K	A	-0.3110
511	M	A	0.0000
512	L	A	0.0000
513	P	A	0.0000
514	S	A	0.0000
515	F	A	0.3840
516	V	A	0.0000
517	R	A	-2.1312
518	R	A	-2.1795
519	T	A	-0.3627
520	P	A	-0.2563
521	D	A	-1.2343
522	G	A	-0.4237
523	T	A	-0.0758
524	E	A	0.0000
525	N	A	-1.2899
526	G	A	-0.4144
527	D	A	-0.5489
528	F	A	0.0000
529	L	A	0.0000
530	A	A	0.0000
531	L	A	0.0000
532	D	A	0.0000
533	L	A	0.0000
534	G	A	0.0000
535	G	A	-0.4793
536	T	A	-0.2963
537	N	A	-0.7692
538	F	A	0.0000
539	R	A	-0.5477
540	V	A	0.0000
541	L	A	0.0000
542	L	A	0.0000
543	V	A	0.0000
544	K	A	-0.5056
545	I	A	0.0000
546	R	A	-0.9943
547	S	A	-0.4957
548	G	A	-0.7931
549	K	A	-2.1025
550	K	A	-2.1858
551	R	A	-1.2419
552	T	A	-0.2129
553	V	A	0.1838
554	E	A	-0.7775
555	M	A	-0.0482
556	H	A	-0.3199
557	N	A	-0.4065
558	K	A	0.0000
559	I	A	0.0000
560	Y	A	0.0000
561	A	A	0.0996
562	I	A	0.2097
563	P	A	0.2798
564	I	A	1.6676
565	E	A	-1.3885
566	I	A	-0.0042
567	M	A	0.3287
568	Q	A	-0.7082
569	G	A	-0.1460
570	T	A	-0.0431
571	G	A	0.0000
572	E	A	-2.0926
573	E	A	-1.8744
574	L	A	0.0000
575	F	A	0.0000
576	D	A	-0.7717
577	H	A	-0.2888
578	I	A	0.0000
579	V	A	0.0000
580	S	A	-0.1181
581	C	A	0.0000
582	I	A	0.0000
583	S	A	0.0000
584	D	A	-1.1492
585	F	A	0.0000
586	L	A	0.0000
587	D	A	-0.4789
588	Y	A	0.0000
589	M	A	0.0989
590	G	A	-0.1651
591	I	A	0.1860
592	K	A	-1.0463
593	G	A	-0.7044
594	P	A	-0.6782
595	R	A	-1.8741
596	M	A	0.0000
597	P	A	-0.0651
598	L	A	0.0000
599	G	A	0.0000
600	F	A	0.0000
601	T	A	0.0000
602	F	A	0.0000
603	S	A	-0.0223
604	F	A	0.0000
605	P	A	0.0000
606	C	A	-0.1177
607	Q	A	-0.9824
608	Q	A	-0.3782
609	T	A	-0.1179
610	S	A	-0.0562
611	L	A	-0.0533
612	D	A	-1.1818
613	A	A	-0.2179
614	G	A	0.0000
615	I	A	0.5263
616	L	A	0.0000
617	I	A	0.3704
618	T	A	0.0584
619	W	A	0.0000
620	T	A	0.0000
621	K	A	-0.2122
622	G	A	-0.1260
623	F	A	0.0000
624	K	A	-0.9205
625	A	A	0.0000
626	T	A	-0.4023
627	D	A	-1.8024
628	C	A	0.0000
629	V	A	1.4055
630	G	A	-0.2799
631	H	A	-0.6352
632	D	A	-0.2426
633	V	A	0.0000
634	V	A	0.0000
635	T	A	-0.2047
636	L	A	0.1807
637	L	A	0.0000
638	R	A	-2.1752
639	D	A	-2.2986
640	A	A	-0.3255
641	I	A	0.0000
642	K	A	-2.2200
643	R	A	-2.2799
644	R	A	-1.3418
645	E	A	-2.0624
646	E	A	-0.9442
647	F	A	-0.1109
648	D	A	-1.0315
649	L	A	-0.2629
650	D	A	-0.1337
651	V	A	0.1634
652	V	A	0.0000
653	A	A	0.0000
654	V	A	0.0000
655	V	A	0.0000
656	N	A	0.0000
657	D	A	-0.2203
658	T	A	0.0000
659	V	A	0.0000
660	G	A	0.0000
661	T	A	0.0000
662	M	A	0.0000
663	M	A	0.0000
664	T	A	0.0000
665	C	A	0.0000
666	A	A	0.0000
667	Y	A	-0.1913
668	E	A	-1.8945
669	E	A	-0.9269
670	P	A	-0.3601
671	T	A	-0.0827
672	C	A	0.0000
673	E	A	-0.3676
674	V	A	0.0000
675	G	A	0.0000
676	L	A	0.0000
677	I	A	0.2268
678	V	A	0.0000
679	G	A	0.0000
680	T	A	0.0292
681	G	A	0.0000
682	S	A	0.0000
683	N	A	-0.1376
684	A	A	0.0000
685	C	A	0.0000
686	Y	A	0.0000
687	M	A	0.0000
688	E	A	0.0000
689	E	A	-0.2639
690	M	A	0.0000
691	K	A	-1.6348
692	N	A	-0.4638
693	V	A	0.0000
694	E	A	-0.6532
695	M	A	0.1430
696	V	A	-0.0298
697	E	A	-1.8050
698	G	A	-0.8433
699	D	A	-2.2735
700	Q	A	-1.5495
701	G	A	-0.7358
702	Q	A	-0.4093
703	M	A	0.0000
704	C	A	0.0000
705	I	A	0.0000
706	N	A	0.0000
707	M	A	0.0000
708	E	A	-0.1773
709	W	A	0.0000
710	G	A	0.0000
711	A	A	0.0000
712	F	A	0.0000
713	G	A	0.0000
714	D	A	-0.4957
715	N	A	-1.3516
716	G	A	-0.3720
717	C	A	0.1220
718	L	A	0.0000
719	D	A	-1.7810
720	D	A	-2.0241
721	I	A	-0.1285
722	R	A	0.0000
723	T	A	-0.1925
724	H	A	-0.9915
725	Y	A	0.0000
726	D	A	0.0000
727	R	A	-0.8397
728	L	A	-0.0311
729	V	A	0.0000
730	D	A	0.0000
731	E	A	-1.5417
732	Y	A	0.9683
733	S	A	0.3795
734	L	A	0.9157
735	N	A	0.0215
736	A	A	0.0038
737	G	A	-0.2715
738	K	A	-0.8937
739	Q	A	-0.3522
740	R	A	-0.3638
741	Y	A	0.0000
742	E	A	0.0000
743	K	A	0.0000
744	M	A	0.0000
745	I	A	0.0000
746	S	A	0.0000
747	G	A	0.0000
748	M	A	0.4046
749	Y	A	0.0000
750	L	A	0.0000
751	G	A	0.0000
752	E	A	-0.1848
753	I	A	0.0000
754	V	A	0.0000
755	R	A	0.0000
756	N	A	-0.1299
757	I	A	0.0000
758	L	A	0.0000
759	I	A	0.1939
760	D	A	-0.2196
761	F	A	0.0000
762	T	A	0.0000
763	K	A	-1.9389
764	K	A	-1.6927
765	G	A	-0.6273
766	F	A	0.2620
767	L	A	0.0000
768	F	A	0.0000
769	R	A	-1.8774
770	G	A	-0.8043
771	Q	A	-1.0851
772	I	A	0.5793
773	S	A	-0.2501
774	E	A	-2.0073
775	T	A	-0.3463
776	L	A	0.0000
777	K	A	-1.8962
778	T	A	-0.7146
779	R	A	-1.9393
780	G	A	-0.7426
781	I	A	0.2376
782	F	A	0.0000
783	E	A	-1.1165
784	T	A	-0.5241
785	K	A	-1.6233
786	F	A	0.0191
787	L	A	0.0000
788	S	A	-0.0989
789	Q	A	-0.4224
790	I	A	0.0000
791	E	A	0.0000
792	S	A	0.0000
793	D	A	-2.1312
794	R	A	-2.1445
795	L	A	-0.1691
796	A	A	0.0755
797	L	A	0.2852
798	L	A	0.5466
799	K	A	-0.0651	mutated: QK799A
800	V	A	0.0000
801	R	A	-0.5437
802	A	A	-0.1139
803	I	A	0.0000
804	L	A	0.0000
805	Q	A	-0.6018
806	Q	A	-1.2310
807	L	A	-0.1006
808	G	A	-0.4161
809	L	A	0.0000
810	N	A	-1.2730
811	S	A	0.0000
812	T	A	0.0010
813	C	A	-0.2397
814	D	A	-1.7728
815	D	A	0.0000
816	S	A	0.0000
817	I	A	1.2545
818	L	A	0.4098
819	V	A	0.0000
820	K	A	-0.4742
821	T	A	-0.1252
822	V	A	0.0000
823	C	A	0.0000
824	G	A	0.0000
825	V	A	0.1745
826	V	A	0.0000
827	S	A	0.0000
828	R	A	-1.1967
829	R	A	0.0000
830	A	A	0.0000
831	A	A	0.0000
832	Q	A	-0.2563
833	L	A	0.0000
834	C	A	0.0000
835	G	A	0.0000
836	A	A	0.0000
837	G	A	0.0000
838	M	A	0.0000
839	A	A	0.0000
840	A	A	0.0000
841	V	A	0.0000
842	V	A	0.0000
843	D	A	0.0000
844	K	A	-0.1886
845	I	A	0.0000
846	R	A	0.0000
847	E	A	-1.7222
848	N	A	-0.7519
849	R	A	-0.6516
850	G	A	-0.6244
851	L	A	0.2874
852	D	A	-2.0062
853	R	A	-2.2856
854	L	A	0.0000
855	N	A	-1.4200
856	V	A	0.0000
857	T	A	-0.0299
858	V	A	0.0000
859	G	A	0.0000
860	V	A	0.0000
861	D	A	-0.2883
862	G	A	-0.1087
863	T	A	-0.1714
864	L	A	0.0000
865	Y	A	0.0000
866	K	A	-1.1231
867	L	A	1.0954
868	H	A	0.0000
869	P	A	-0.0961
870	H	A	-0.1232
871	F	A	0.0000
872	S	A	-0.3841
873	R	A	-1.8089
874	I	A	-0.1121
875	M	A	0.0000
876	H	A	-0.4679
877	Q	A	-1.2438
878	T	A	0.0000
879	V	A	0.0000
880	K	A	-1.9812
881	E	A	-1.8317
882	L	A	0.0000
883	S	A	0.0000
884	P	A	-0.4371
885	K	A	-1.2189
886	C	A	0.0000
887	N	A	-1.3697
888	V	A	0.0063
889	S	A	-0.0529
890	F	A	0.3719
891	L	A	0.7115
892	L	A	0.5626
893	S	A	0.0000
894	E	A	-1.1377
895	D	A	-1.2617
896	G	A	-0.2505
897	S	A	0.0000
898	G	A	0.0000
899	K	A	-0.1726
900	G	A	0.0000
901	A	A	0.0000
902	A	A	0.0000
903	L	A	0.0000
904	I	A	0.0000
905	T	A	0.0000
906	A	A	0.0000
907	V	A	0.4115
908	G	A	0.0000
909	V	A	0.0312
910	R	A	-0.2051
911	L	A	0.8734
912	R	A	-1.5763
913	T	A	-0.7457
914	E	A	-1.8330
16	D	B	-2.1175
17	D	B	-2.4165
18	Q	B	-1.1700
19	V	B	0.0625
20	K	B	-2.0029
21	K	B	-2.0767
22	I	B	0.0000
23	D	B	-0.6679
24	K	B	-1.6342
25	Y	B	0.2409
26	L	B	0.0000
27	Y	B	1.3259
28	A	B	0.2969
29	M	B	0.0000
30	R	B	-1.2598
31	L	B	-0.0755
32	S	B	-0.1951
33	D	B	-0.9621
34	E	B	-1.9353
35	T	B	-0.4888
36	L	B	0.0000
37	I	B	0.6747
38	D	B	-0.9769
39	I	B	0.0000
40	M	B	0.1932
41	T	B	-0.1887
42	R	B	-0.3609
43	F	B	0.0000
44	R	B	-1.2242
45	K	B	-1.9169
46	E	B	-0.5802
47	M	B	0.0000
48	K	B	-1.7779
49	N	B	-0.7364
50	G	B	0.0000
51	L	B	0.0000
52	S	B	-0.3800
53	R	B	-1.9992
54	D	B	-1.0061
55	F	B	0.5236
56	N	B	-0.2434
57	P	B	-0.1574
58	T	B	-0.0404
59	A	B	0.0026
60	T	B	-0.0064
61	V	B	0.0000
62	K	B	-0.3046
63	M	B	0.0000
64	L	B	0.1605
65	P	B	0.0000
66	T	B	0.0000
67	F	B	0.4608
68	V	B	0.0000
69	R	B	-1.8734
70	S	B	-0.4957
71	I	B	0.2441
72	P	B	0.0000
73	D	B	-1.8757
74	G	B	-0.8370
75	S	B	-0.2989
76	E	B	0.0000
77	K	B	-1.2410
78	G	B	-0.4173
79	D	B	-0.3360
80	F	B	0.0000
81	I	B	0.0000
82	A	B	0.0000
83	L	B	0.0000
84	D	B	-0.2742
85	L	B	0.0000
86	G	B	0.0000
87	G	B	-0.4511
88	S	B	-0.3008
89	S	B	-0.1010
90	F	B	0.0000
91	R	B	-0.2940
92	I	B	0.0000
93	L	B	0.0000
94	R	B	-0.2768
95	V	B	0.0000
96	Q	B	-0.5102
97	V	B	0.0000
98	N	B	-0.8421
99	H	B	-1.4209
100	E	B	-2.3154
101	K	B	-2.2752
102	N	B	-1.8409
103	Q	B	-1.2727
104	N	B	-0.9119
105	V	B	0.1836
106	H	B	-0.3538
107	M	B	-0.0482
108	E	B	-0.9835
109	S	B	-0.4478
110	E	B	-0.5562
111	V	B	1.3125
112	Y	B	0.1195
113	D	B	-1.7571
114	T	B	0.0000
115	P	B	-0.4528
116	E	B	-1.9025
117	N	B	-0.6618
118	I	B	0.1784
119	V	B	0.0000
120	H	B	-0.4198
121	G	B	-0.1329
122	S	B	-0.0624
123	G	B	0.0000
124	S	B	-0.4312
125	Q	B	-1.2132
126	L	B	0.0000
127	F	B	0.0000
128	D	B	-0.9550
129	H	B	-0.5288
130	V	B	0.0000
131	A	B	0.0000
132	E	B	-1.8374
133	C	B	0.0000
134	L	B	0.0000
135	G	B	-0.1586
136	D	B	-0.7550
137	F	B	0.0000
138	M	B	0.0000
139	E	B	-1.9996
140	K	B	-2.0221
141	R	B	-0.9882
142	K	B	-1.9638
143	I	B	0.0000
144	K	B	-0.8660
145	D	B	-2.0872
146	K	B	-1.7214
147	K	B	-1.8991
148	L	B	0.0000
149	P	B	0.0000
150	V	B	0.0000
151	G	B	0.0000
152	F	B	0.0000
153	T	B	0.0000
154	F	B	0.0000
155	S	B	-0.0250
156	F	B	0.0000
157	P	B	0.0000
158	C	B	0.0000
159	Q	B	-1.2239
160	Q	B	-0.4315
161	S	B	-0.5590
162	K	B	-1.6924
163	I	B	-0.2372
164	D	B	-0.9730
165	E	B	-0.4112
166	A	B	0.0000
167	I	B	0.4080
168	L	B	0.0000
169	I	B	0.4543
170	T	B	0.0762
171	W	B	0.0000
172	T	B	0.0000
173	K	B	-0.2648
174	R	B	-0.5667
175	F	B	0.0000
176	K	B	-0.6599
177	A	B	0.0000
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179	G	B	-0.4842
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181	E	B	-1.0605
182	G	B	-0.6444
183	A	B	-0.1079
184	D	B	-0.1203
185	V	B	0.0000
186	V	B	0.0000
187	K	B	-1.6753
188	L	B	-0.0527
189	L	B	0.0000
190	N	B	-0.7245
191	K	B	-1.7425
192	A	B	0.0000
193	I	B	0.0000
194	K	B	-2.0119
195	K	B	-2.0992
196	R	B	-1.0602
197	G	B	-0.8851
198	D	B	-1.9014
199	Y	B	-0.5323
200	D	B	-1.7636
201	A	B	-0.4254
202	N	B	-0.5456
203	I	B	0.0000
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210	T	B	0.0000
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213	T	B	0.0000
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219	Y	B	-0.1081
220	D	B	-1.7808
221	D	B	-0.7256
222	Q	B	-1.3155
223	H	B	-0.6813
224	C	B	0.0000
225	E	B	0.0000
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227	G	B	0.0000
228	L	B	0.0000
229	I	B	0.2120
230	I	B	0.0000
231	G	B	0.0000
232	T	B	0.0155
233	G	B	0.0000
234	T	B	0.0000
235	N	B	-0.1496
236	A	B	0.0000
237	C	B	0.0000
238	Y	B	0.0000
239	M	B	0.0000
240	E	B	0.0000
241	E	B	-0.5525
242	L	B	0.0000
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244	H	B	-0.5216
245	I	B	0.0000
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247	L	B	0.5579
248	V	B	0.0098
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250	G	B	-0.6982
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252	E	B	-1.1058
253	G	B	-0.6861
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255	M	B	0.0000
256	C	B	0.0000
257	I	B	0.0000
258	N	B	0.0000
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260	E	B	0.0000
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267	D	B	-1.9362
268	G	B	-0.7003
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270	L	B	0.0000
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273	I	B	0.0000
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275	T	B	0.0000
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280	E	B	-1.0685
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283	R	B	-0.6167
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286	L	B	0.3565
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288	P	B	-0.2015
289	G	B	-0.5148
290	K	B	-1.0887
291	Q	B	-0.2765
292	L	B	0.1476
293	F	B	0.0000
294	E	B	0.0000
295	K	B	0.0000
296	M	B	0.0000
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299	G	B	-0.0169
300	M	B	0.2563
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302	L	B	0.0000
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309	I	B	0.0000
310	L	B	0.0000
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312	K	B	-0.8240
313	M	B	0.0000
314	A	B	0.0000
315	K	B	-2.0371
316	E	B	-2.2212
317	G	B	-0.5745
318	L	B	1.3385
319	L	B	0.0000
320	F	B	0.0000
321	E	B	-1.8485
322	G	B	-0.8934
323	R	B	-1.5608
324	I	B	0.3025
325	T	B	0.0581
326	P	B	-0.3712
327	E	B	-0.6675
328	L	B	0.0000
329	L	B	0.2082
330	T	B	-0.1429
331	R	B	-0.6605
332	G	B	-0.7392
333	K	B	-0.9822
334	F	B	0.0000
335	N	B	-1.2747
336	T	B	-0.2863
337	S	B	-0.2146
338	D	B	0.0000
339	V	B	0.0000
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341	A	B	0.0105
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344	K	B	-0.9813
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346	K	B	-2.0361
347	E	B	-0.8525
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349	L	B	0.4025
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351	N	B	-0.4197
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518	R	B	-2.0107
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522	G	B	-0.4280
523	T	B	-0.0694
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564	I	B	1.6672
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592	K	B	-0.5711
593	G	B	-0.6161
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618	T	B	0.0626
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720	D	B	-2.1274
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723	T	B	-0.1889
724	H	B	-0.7372
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728	L	B	0.0892
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731	E	B	-1.6116
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764	K	B	-1.6071
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769	R	B	-1.8814
770	G	B	-0.8302
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772	I	B	0.4497
773	S	B	-0.2742
774	E	B	-2.0082
775	T	B	-0.3473
776	L	B	0.0000
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778	T	B	-0.7177
779	R	B	-1.9403
780	G	B	-0.7446
781	I	B	0.2474
782	F	B	0.0000
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784	T	B	0.0000
785	K	B	-1.7000
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789	Q	B	-0.5877
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791	E	B	0.0000
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793	D	B	-2.0899
794	R	B	-1.8832
795	L	B	-0.1111
796	A	B	0.0965
797	L	B	0.3457
798	L	B	0.6306
799	K	B	0.0000	mutated: QK799B
800	V	B	0.0000
801	R	B	-0.3203
802	A	B	-0.0152
803	I	B	0.1946
804	L	B	0.0000
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806	Q	B	-1.2835
807	L	B	0.0602
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814	D	B	-1.7894
815	D	B	0.0000
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817	I	B	1.1106
818	L	B	0.3808
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877	Q	B	-1.2365
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912	R	B	-1.5333
913	T	B	-0.7455
914	E	B	-1.8330