FMO DATABASE

FMODB ID: V5341

Calculation Name: 3SR9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3SR9

Chain ID: A

ChEMBL ID:

UniProt ID: B0V2N1

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	568
LigandResidueName
LigandFragmentNumber	0
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-12495249.034918
FMO2-HF: Nuclear repulsion	12263204.803551
FMO2-HF: Total energy	-232044.231367
FMO2-MP2: Total energy	-232712.316065

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:1326:MET)

Summations of interaction energy for fragment #1(A:1326:MET)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-22.192	-29.103	26.549	-7.454	-12.183	-0.014

Interaction energy analysis for fragmet #1(A:1326:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.023 / q_NPA : 0.023

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	1328	SER	0	0.009	-0.027	2.192	-4.892	-16.182	23.744	-5.696	-6.757	0.006
4	A	1329	HIS	1	0.887	0.941	2.622	-5.602	-5.121	1.091	0.400	-1.972	-0.001
5	A	1330	PRO	0	0.029	0.038	2.259	-7.775	-4.924	1.572	-2.069	-2.354	-0.020
6	A	1331	PRO	0	-0.012	-0.021	2.668	0.494	1.058	0.141	-0.050	-0.655	0.001
7	A	1332	ILE	0	0.008	0.010	5.517	0.410	0.410	0.000	0.000	0.000	0.000
8	A	1333	PRO	0	0.029	0.019	9.059	-0.018	-0.018	0.000	0.000	0.000	0.000
9	A	1334	ILE	0	0.029	0.000	11.530	-0.011	-0.011	0.000	0.000	0.000	0.000
10	A	1335	THR	0	-0.111	-0.073	14.929	0.052	0.052	0.000	0.000	0.000	0.000
11	A	1336	ASP	-1	-0.816	-0.889	13.441	0.079	0.079	0.000	0.000	0.000	0.000
12	A	1337	MET	0	-0.060	-0.030	14.087	-0.037	-0.037	0.000	0.000	0.000	0.000
13	A	1338	ALA	0	0.011	-0.009	15.083	-0.011	-0.011	0.000	0.000	0.000	0.000
14	A	1339	GLU	-1	-0.781	-0.887	14.723	0.030	0.030	0.000	0.000	0.000	0.000
15	A	1340	HIS	0	0.060	0.035	10.214	0.090	0.090	0.000	0.000	0.000	0.000
16	A	1341	MET	0	-0.046	-0.020	14.710	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	1342	GLU	-1	-0.898	-0.941	16.787	-0.052	-0.052	0.000	0.000	0.000	0.000
18	A	1343	ARG	1	0.798	0.879	12.250	-0.031	-0.031	0.000	0.000	0.000	0.000
19	A	1344	LEU	0	-0.103	-0.042	12.023	0.021	0.021	0.000	0.000	0.000	0.000
20	A	1345	LYS	1	0.919	0.949	16.169	0.127	0.127	0.000	0.000	0.000	0.000
21	A	1346	ALA	0	-0.045	-0.008	19.741	0.007	0.007	0.000	0.000	0.000	0.000
22	A	1347	ASN	0	-0.087	-0.061	20.895	0.005	0.005	0.000	0.000	0.000	0.000
23	A	1348	ASP	-1	-0.876	-0.931	22.871	-0.031	-0.031	0.000	0.000	0.000	0.000
24	A	1349	SER	0	-0.007	-0.003	19.556	-0.010	-0.010	0.000	0.000	0.000	0.000
25	A	1350	LEU	0	0.065	0.055	18.477	-0.015	-0.015	0.000	0.000	0.000	0.000
26	A	1351	LYS	1	0.878	0.916	14.278	-0.216	-0.216	0.000	0.000	0.000	0.000
27	A	1352	LEU	0	-0.006	0.003	13.703	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	1353	SER	0	0.009	-0.002	14.555	-0.047	-0.047	0.000	0.000	0.000	0.000
29	A	1354	GLN	0	0.034	0.014	13.009	0.017	0.017	0.000	0.000	0.000	0.000
30	A	1355	GLU	-1	-0.899	-0.923	9.030	-0.428	-0.428	0.000	0.000	0.000	0.000
31	A	1356	TYR	0	-0.022	-0.046	10.439	-0.133	-0.133	0.000	0.000	0.000	0.000
32	A	1357	GLU	-1	-0.938	-0.966	12.629	-0.251	-0.251	0.000	0.000	0.000	0.000
33	A	1358	SER	0	-0.106	-0.047	8.170	0.047	0.047	0.000	0.000	0.000	0.000
34	A	1359	ILE	0	-0.096	-0.040	8.038	-0.199	-0.199	0.000	0.000	0.000	0.000
35	A	1360	ASP	-1	-0.812	-0.916	7.331	-0.926	-0.926	0.000	0.000	0.000	0.000
36	A	1361	PRO	0	-0.087	-0.034	6.632	-0.474	-0.474	0.000	0.000	0.000	0.000
37	A	1362	GLY	0	0.005	0.014	8.230	-0.138	-0.138	0.000	0.000	0.000	0.000
38	A	1363	GLN	0	-0.099	-0.058	9.161	0.138	0.138	0.000	0.000	0.000	0.000
39	A	1364	GLN	0	-0.017	-0.003	12.455	0.031	0.031	0.000	0.000	0.000	0.000
40	A	1365	PHE	0	-0.009	-0.002	12.929	0.004	0.004	0.000	0.000	0.000	0.000
41	A	1366	THR	0	-0.007	-0.019	18.460	0.022	0.022	0.000	0.000	0.000	0.000
42	A	1367	TRP	0	0.047	0.008	19.561	-0.028	-0.028	0.000	0.000	0.000	0.000
43	A	1368	GLU	-1	-0.864	-0.946	24.612	-0.219	-0.219	0.000	0.000	0.000	0.000
44	A	1369	HIS	0	-0.063	-0.042	27.432	0.030	0.030	0.000	0.000	0.000	0.000
45	A	1370	SER	0	0.045	0.031	26.741	0.007	0.007	0.000	0.000	0.000	0.000
46	A	1371	ASN	0	0.003	0.005	28.790	0.017	0.017	0.000	0.000	0.000	0.000
47	A	1372	LEU	0	0.033	0.038	30.668	0.015	0.015	0.000	0.000	0.000	0.000
48	A	1373	GLU	-1	-0.903	-0.958	33.728	-0.129	-0.129	0.000	0.000	0.000	0.000
49	A	1374	ALA	0	-0.004	-0.006	36.615	0.003	0.003	0.000	0.000	0.000	0.000
50	A	1375	ASN	0	-0.021	-0.038	32.277	0.009	0.009	0.000	0.000	0.000	0.000
51	A	1376	LYS	1	0.860	0.945	32.773	0.156	0.156	0.000	0.000	0.000	0.000
52	A	1377	PRO	0	0.020	0.008	33.772	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	1378	LYS	1	0.867	0.945	33.523	0.159	0.159	0.000	0.000	0.000	0.000
54	A	1379	ASN	0	-0.042	0.003	29.628	-0.023	-0.023	0.000	0.000	0.000	0.000
55	A	1380	ARG	1	0.748	0.863	30.809	0.176	0.176	0.000	0.000	0.000	0.000
56	A	1381	TYR	0	-0.026	-0.027	28.163	0.013	0.013	0.000	0.000	0.000	0.000
57	A	1382	ALA	0	0.050	0.023	28.707	-0.012	-0.012	0.000	0.000	0.000	0.000
58	A	1383	ASN	0	-0.001	-0.004	25.129	0.004	0.004	0.000	0.000	0.000	0.000
59	A	1384	VAL	0	-0.058	-0.019	23.366	-0.025	-0.025	0.000	0.000	0.000	0.000
60	A	1385	ILE	0	-0.014	0.015	21.857	0.021	0.021	0.000	0.000	0.000	0.000
61	A	1386	ALA	0	0.003	-0.006	23.042	-0.026	-0.026	0.000	0.000	0.000	0.000
62	A	1387	TYR	0	-0.026	-0.012	15.787	0.055	0.055	0.000	0.000	0.000	0.000
63	A	1388	ASP	-1	-0.734	-0.855	21.489	-0.265	-0.265	0.000	0.000	0.000	0.000
64	A	1389	HIS	0	-0.049	-0.025	16.167	0.077	0.077	0.000	0.000	0.000	0.000
65	A	1390	SER	0	-0.006	-0.016	18.632	0.017	0.017	0.000	0.000	0.000	0.000
66	A	1391	ARG	1	0.788	0.899	20.779	0.231	0.231	0.000	0.000	0.000	0.000
67	A	1392	VAL	0	-0.010	-0.012	24.143	0.010	0.010	0.000	0.000	0.000	0.000
68	A	1393	ILE	0	-0.049	-0.016	26.674	0.010	0.010	0.000	0.000	0.000	0.000
69	A	1394	LEU	0	-0.061	-0.017	29.559	0.007	0.007	0.000	0.000	0.000	0.000
70	A	1395	GLN	0	-0.012	-0.021	33.003	0.008	0.008	0.000	0.000	0.000	0.000
71	A	1396	PRO	0	0.020	0.027	35.726	0.001	0.001	0.000	0.000	0.000	0.000
72	A	1397	LEU	0	-0.005	-0.006	37.802	0.007	0.007	0.000	0.000	0.000	0.000
73	A	1398	GLU	-1	-0.917	-0.964	41.159	-0.090	-0.090	0.000	0.000	0.000	0.000
74	A	1399	GLY	0	0.015	0.008	42.925	0.004	0.004	0.000	0.000	0.000	0.000
75	A	1400	ILE	0	-0.049	-0.025	40.778	0.001	0.001	0.000	0.000	0.000	0.000
76	A	1401	MET	0	0.006	0.024	38.760	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	1402	GLY	0	0.055	0.020	35.363	0.000	0.000	0.000	0.000	0.000	0.000
78	A	1403	SER	0	-0.048	-0.034	35.416	-0.009	-0.009	0.000	0.000	0.000	0.000
79	A	1404	ASP	-1	-0.809	-0.894	32.179	-0.177	-0.177	0.000	0.000	0.000	0.000
80	A	1405	TYR	0	-0.057	-0.038	27.778	-0.011	-0.011	0.000	0.000	0.000	0.000
81	A	1406	ILE	0	0.041	0.006	28.999	0.012	0.012	0.000	0.000	0.000	0.000
82	A	1407	ASN	0	-0.025	-0.008	26.414	-0.033	-0.033	0.000	0.000	0.000	0.000
83	A	1408	ALA	0	0.003	-0.002	25.307	0.000	0.000	0.000	0.000	0.000	0.000
84	A	1409	ASN	0	-0.001	0.006	20.439	0.014	0.014	0.000	0.000	0.000	0.000
85	A	1410	TYR	0	-0.010	-0.017	20.495	0.006	0.006	0.000	0.000	0.000	0.000
86	A	1411	VAL	0	-0.027	-0.017	15.919	-0.046	-0.046	0.000	0.000	0.000	0.000
87	A	1412	ASP	-1	-0.793	-0.874	13.662	-0.578	-0.578	0.000	0.000	0.000	0.000
88	A	1413	GLY	0	0.005	-0.006	15.140	-0.032	-0.032	0.000	0.000	0.000	0.000
89	A	1414	TYR	0	-0.018	-0.006	9.603	-0.048	-0.048	0.000	0.000	0.000	0.000
90	A	1415	ARG	1	0.827	0.880	10.550	0.094	0.094	0.000	0.000	0.000	0.000
91	A	1416	ARG	1	0.913	0.968	13.681	0.346	0.346	0.000	0.000	0.000	0.000
92	A	1417	GLN	0	0.055	0.034	15.747	-0.070	-0.070	0.000	0.000	0.000	0.000
93	A	1418	ASN	0	-0.012	-0.011	17.532	0.012	0.012	0.000	0.000	0.000	0.000
94	A	1419	ALA	0	0.026	0.019	18.365	0.037	0.037	0.000	0.000	0.000	0.000
95	A	1420	TYR	0	-0.078	-0.069	17.251	0.022	0.022	0.000	0.000	0.000	0.000
96	A	1421	ILE	0	0.027	0.013	21.329	-0.016	-0.016	0.000	0.000	0.000	0.000
97	A	1422	ALA	0	-0.023	0.004	21.055	0.016	0.016	0.000	0.000	0.000	0.000
98	A	1423	THR	0	-0.025	-0.045	23.054	0.006	0.006	0.000	0.000	0.000	0.000
99	A	1424	GLN	0	-0.004	0.006	26.122	-0.011	-0.011	0.000	0.000	0.000	0.000
100	A	1425	GLY	0	0.001	-0.020	28.269	0.006	0.006	0.000	0.000	0.000	0.000
101	A	1426	PRO	0	0.012	0.003	31.409	0.003	0.003	0.000	0.000	0.000	0.000
102	A	1427	LEU	0	0.041	0.023	33.975	0.003	0.003	0.000	0.000	0.000	0.000
103	A	1428	PRO	0	0.024	0.016	36.672	0.000	0.000	0.000	0.000	0.000	0.000
104	A	1429	GLU	-1	-0.884	-0.946	38.872	-0.121	-0.121	0.000	0.000	0.000	0.000
105	A	1430	THR	0	-0.027	-0.025	34.531	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	1431	PHE	0	-0.006	0.008	36.136	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	1432	GLY	0	0.029	0.003	37.727	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	1433	ASP	-1	-0.809	-0.899	34.529	-0.149	-0.149	0.000	0.000	0.000	0.000
109	A	1434	PHE	0	0.009	0.002	30.410	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	1435	TRP	0	0.003	-0.020	33.675	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	1436	ARG	1	0.797	0.887	36.191	0.143	0.143	0.000	0.000	0.000	0.000
112	A	1437	MET	0	-0.004	0.022	28.691	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	1438	VAL	0	0.009	0.002	31.733	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	1439	TRP	0	0.000	-0.002	32.769	0.001	0.001	0.000	0.000	0.000	0.000
115	A	1440	GLU	-1	-0.855	-0.952	33.724	-0.136	-0.136	0.000	0.000	0.000	0.000
116	A	1441	GLN	0	0.012	0.030	27.946	-0.010	-0.010	0.000	0.000	0.000	0.000
117	A	1442	ARG	1	0.907	0.958	29.784	0.132	0.132	0.000	0.000	0.000	0.000
118	A	1443	SER	0	0.004	0.010	28.191	0.002	0.002	0.000	0.000	0.000	0.000
119	A	1444	ALA	0	0.021	0.008	30.104	0.011	0.011	0.000	0.000	0.000	0.000
120	A	1445	THR	0	-0.022	-0.030	28.551	0.013	0.013	0.000	0.000	0.000	0.000
121	A	1446	VAL	0	-0.035	-0.014	29.233	-0.013	-0.013	0.000	0.000	0.000	0.000
122	A	1447	VAL	0	-0.016	-0.012	25.940	0.011	0.011	0.000	0.000	0.000	0.000
123	A	1448	MET	0	-0.040	0.000	28.150	-0.010	-0.010	0.000	0.000	0.000	0.000
124	A	1449	MET	0	-0.050	-0.031	24.747	0.013	0.013	0.000	0.000	0.000	0.000
125	A	1450	THR	0	-0.001	-0.018	28.515	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	1451	ARG	1	0.894	0.956	31.421	0.137	0.137	0.000	0.000	0.000	0.000
127	A	1452	LEU	0	0.002	0.001	34.784	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	1453	GLU	-1	-0.878	-0.940	37.141	-0.107	-0.107	0.000	0.000	0.000	0.000
129	A	1454	GLU	-1	-0.751	-0.837	32.471	-0.169	-0.169	0.000	0.000	0.000	0.000
130	A	1455	LYS	1	0.924	0.948	36.750	0.106	0.106	0.000	0.000	0.000	0.000
131	A	1456	SER	0	-0.011	0.001	38.819	0.002	0.002	0.000	0.000	0.000	0.000
132	A	1457	ARG	1	0.889	0.951	31.933	0.160	0.160	0.000	0.000	0.000	0.000
133	A	1458	ILE	0	0.034	0.014	37.041	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	1459	LYS	1	0.797	0.900	31.293	0.159	0.159	0.000	0.000	0.000	0.000
135	A	1460	CYS	0	-0.033	-0.002	32.932	-0.017	-0.017	0.000	0.000	0.000	0.000
136	A	1461	ASP	-1	-0.778	-0.859	35.015	-0.128	-0.128	0.000	0.000	0.000	0.000
137	A	1462	GLN	0	-0.067	-0.049	37.426	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	1463	TYR	0	0.006	-0.013	32.772	0.006	0.006	0.000	0.000	0.000	0.000
139	A	1464	TRP	0	0.031	0.007	36.112	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	1465	PRO	0	0.052	0.044	40.922	0.002	0.002	0.000	0.000	0.000	0.000
141	A	1466	ASN	0	0.001	-0.009	44.034	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	1467	ARG	1	0.969	0.975	46.198	0.073	0.073	0.000	0.000	0.000	0.000
143	A	1468	GLY	0	0.022	0.023	48.010	0.000	0.000	0.000	0.000	0.000	0.000
144	A	1469	THR	0	0.011	-0.006	46.694	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	1470	GLU	-1	-0.854	-0.878	45.028	-0.091	-0.091	0.000	0.000	0.000	0.000
146	A	1471	THR	0	-0.020	0.004	44.945	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	1472	TYR	0	0.006	-0.031	41.025	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	1473	GLY	0	0.008	-0.001	41.848	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	1474	PHE	0	-0.008	-0.012	41.517	0.004	0.004	0.000	0.000	0.000	0.000
150	A	1475	ILE	0	-0.003	-0.008	38.827	0.003	0.003	0.000	0.000	0.000	0.000
151	A	1476	GLN	0	-0.010	-0.007	42.299	0.000	0.000	0.000	0.000	0.000	0.000
152	A	1477	VAL	0	0.024	0.008	40.173	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	1478	THR	0	-0.053	-0.045	42.835	0.003	0.003	0.000	0.000	0.000	0.000
154	A	1479	LEU	0	-0.021	-0.001	41.938	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	1480	LEU	0	-0.070	-0.047	42.467	0.005	0.005	0.000	0.000	0.000	0.000
156	A	1481	ASP	-1	-0.887	-0.951	42.184	-0.082	-0.082	0.000	0.000	0.000	0.000
157	A	1482	THR	0	-0.048	-0.033	41.590	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	1483	MET	0	0.055	0.059	39.616	0.003	0.003	0.000	0.000	0.000	0.000
159	A	1484	GLU	-1	-0.963	-0.998	39.449	-0.099	-0.099	0.000	0.000	0.000	0.000
160	A	1485	LEU	0	-0.039	-0.003	36.802	0.005	0.005	0.000	0.000	0.000	0.000
161	A	1486	ALA	0	-0.010	0.007	38.384	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	1487	THR	0	0.009	-0.011	33.419	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	1488	PHE	0	0.019	0.005	32.861	-0.012	-0.012	0.000	0.000	0.000	0.000
164	A	1489	CYS	0	-0.043	0.012	34.930	0.009	0.009	0.000	0.000	0.000	0.000
165	A	1490	VAL	0	-0.020	-0.012	34.730	-0.009	-0.009	0.000	0.000	0.000	0.000
166	A	1491	ARG	1	0.934	0.968	36.846	0.128	0.128	0.000	0.000	0.000	0.000
167	A	1492	THR	0	-0.005	0.004	37.423	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	1493	PHE	0	0.026	0.003	37.556	0.005	0.005	0.000	0.000	0.000	0.000
169	A	1494	SER	0	0.000	0.007	39.871	0.001	0.001	0.000	0.000	0.000	0.000
170	A	1495	LEU	0	0.024	0.001	37.135	0.000	0.000	0.000	0.000	0.000	0.000
171	A	1496	HIS	0	-0.046	-0.017	41.285	0.004	0.004	0.000	0.000	0.000	0.000
172	A	1497	LYS	1	0.904	0.984	38.596	0.115	0.115	0.000	0.000	0.000	0.000
173	A	1498	ASN	0	0.033	-0.003	43.632	0.004	0.004	0.000	0.000	0.000	0.000
174	A	1499	GLY	0	-0.004	0.026	46.447	0.000	0.000	0.000	0.000	0.000	0.000
175	A	1500	SER	0	-0.010	-0.027	43.695	0.002	0.002	0.000	0.000	0.000	0.000
176	A	1501	SER	0	0.037	0.009	46.136	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	1502	GLU	-1	-0.890	-0.901	39.215	-0.100	-0.100	0.000	0.000	0.000	0.000
178	A	1503	LYS	1	0.920	0.951	42.933	0.080	0.080	0.000	0.000	0.000	0.000
179	A	1504	ARG	1	0.784	0.868	35.678	0.118	0.118	0.000	0.000	0.000	0.000
180	A	1505	GLU	-1	-0.828	-0.900	37.648	-0.095	-0.095	0.000	0.000	0.000	0.000
181	A	1506	VAL	0	-0.037	-0.019	33.572	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	1507	ARG	1	0.855	0.927	33.817	0.111	0.111	0.000	0.000	0.000	0.000
183	A	1508	HIS	0	-0.008	-0.002	32.949	-0.007	-0.007	0.000	0.000	0.000	0.000
184	A	1509	PHE	0	0.035	0.005	30.475	0.009	0.009	0.000	0.000	0.000	0.000
185	A	1510	GLN	0	0.040	0.006	31.084	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	1511	PHE	0	0.018	0.008	28.945	0.009	0.009	0.000	0.000	0.000	0.000
187	A	1512	THR	0	-0.024	-0.037	31.515	-0.006	-0.006	0.000	0.000	0.000	0.000
188	A	1513	ALA	0	0.035	0.017	32.477	0.006	0.006	0.000	0.000	0.000	0.000
189	A	1514	TRP	0	-0.064	-0.033	23.054	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	1515	PRO	0	0.006	0.017	29.266	0.007	0.007	0.000	0.000	0.000	0.000
191	A	1516	ASP	-1	-0.788	-0.892	31.121	-0.136	-0.136	0.000	0.000	0.000	0.000
192	A	1517	HIS	0	-0.039	-0.018	30.843	0.004	0.004	0.000	0.000	0.000	0.000
193	A	1518	GLY	0	0.073	0.040	27.127	0.005	0.005	0.000	0.000	0.000	0.000
194	A	1519	VAL	0	-0.019	-0.005	23.017	-0.009	-0.009	0.000	0.000	0.000	0.000
195	A	1520	PRO	0	0.000	-0.014	25.598	0.016	0.016	0.000	0.000	0.000	0.000
196	A	1521	GLU	-1	-0.821	-0.861	26.699	-0.106	-0.106	0.000	0.000	0.000	0.000
197	A	1522	TYR	0	0.007	-0.023	27.481	0.001	0.001	0.000	0.000	0.000	0.000
198	A	1523	PRO	0	-0.009	0.007	23.851	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	1524	THR	0	-0.008	-0.040	25.970	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	1525	PRO	0	0.029	0.011	28.325	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	1526	PHE	0	0.000	0.006	22.365	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	1527	LEU	0	0.008	0.001	22.134	-0.007	-0.007	0.000	0.000	0.000	0.000
203	A	1528	ALA	0	-0.026	-0.014	25.872	0.002	0.002	0.000	0.000	0.000	0.000
204	A	1529	PHE	0	-0.025	-0.003	27.189	0.003	0.003	0.000	0.000	0.000	0.000
205	A	1530	LEU	0	-0.013	-0.006	21.341	0.001	0.001	0.000	0.000	0.000	0.000
206	A	1531	ARG	1	0.943	0.962	25.980	0.139	0.139	0.000	0.000	0.000	0.000
207	A	1532	ARG	1	0.871	0.932	27.275	0.116	0.116	0.000	0.000	0.000	0.000
208	A	1533	VAL	0	-0.015	-0.011	26.482	0.004	0.004	0.000	0.000	0.000	0.000
209	A	1534	LYS	1	0.743	0.842	21.029	0.263	0.263	0.000	0.000	0.000	0.000
210	A	1535	THR	0	-0.048	-0.023	26.616	0.008	0.008	0.000	0.000	0.000	0.000
211	A	1536	CYS	0	-0.046	-0.018	29.654	0.013	0.013	0.000	0.000	0.000	0.000
212	A	1537	ASN	0	0.034	0.058	26.646	0.000	0.000	0.000	0.000	0.000	0.000
213	A	1538	PRO	0	0.000	-0.008	28.895	0.001	0.001	0.000	0.000	0.000	0.000
214	A	1539	PRO	0	-0.021	-0.033	27.138	-0.011	-0.011	0.000	0.000	0.000	0.000
215	A	1540	ASP	-1	-0.955	-0.964	27.205	-0.116	-0.116	0.000	0.000	0.000	0.000
216	A	1541	ALA	0	-0.047	-0.005	28.679	0.004	0.004	0.000	0.000	0.000	0.000
217	A	1542	GLY	0	0.017	0.010	27.297	-0.008	-0.008	0.000	0.000	0.000	0.000
218	A	1543	PRO	0	-0.018	-0.008	23.494	0.000	0.000	0.000	0.000	0.000	0.000
219	A	1544	ILE	0	-0.002	0.015	23.519	0.016	0.016	0.000	0.000	0.000	0.000
220	A	1545	VAL	0	0.001	0.016	24.521	-0.025	-0.025	0.000	0.000	0.000	0.000
221	A	1546	VAL	0	-0.022	-0.010	22.933	0.013	0.013	0.000	0.000	0.000	0.000
222	A	1547	HIS	0	0.065	0.057	25.383	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	1548	CYM	-1	-0.812	-0.801	25.665	-0.275	-0.275	0.000	0.000	0.000	0.000
224	A	1549	SER	0	-0.048	-0.047	27.700	0.019	0.019	0.000	0.000	0.000	0.000
225	A	1550	ALA	0	0.052	0.007	25.617	0.006	0.006	0.000	0.000	0.000	0.000
226	A	1551	GLY	0	0.039	-0.008	24.711	-0.010	-0.010	0.000	0.000	0.000	0.000
227	A	1552	VAL	0	0.002	-0.012	20.296	-0.022	-0.022	0.000	0.000	0.000	0.000
228	A	1553	GLY	0	0.025	0.025	19.895	-0.041	-0.041	0.000	0.000	0.000	0.000
229	A	1554	ARG	1	0.835	0.892	21.340	0.183	0.183	0.000	0.000	0.000	0.000
230	A	1555	THR	0	0.023	-0.046	21.594	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	1556	GLY	0	0.040	0.021	18.511	-0.016	-0.016	0.000	0.000	0.000	0.000
232	A	1557	CYS	0	-0.020	-0.008	17.691	-0.041	-0.041	0.000	0.000	0.000	0.000
233	A	1558	PHE	0	0.003	-0.011	18.988	-0.012	-0.012	0.000	0.000	0.000	0.000
234	A	1559	ILE	0	0.024	0.011	16.233	0.004	0.004	0.000	0.000	0.000	0.000
235	A	1560	VAL	0	0.022	0.010	12.806	-0.028	-0.028	0.000	0.000	0.000	0.000
236	A	1561	ILE	0	-0.030	0.008	15.339	-0.011	-0.011	0.000	0.000	0.000	0.000
237	A	1562	ASP	-1	-0.719	-0.830	17.473	-0.293	-0.293	0.000	0.000	0.000	0.000
238	A	1563	ALA	0	0.005	0.006	13.908	0.021	0.021	0.000	0.000	0.000	0.000
239	A	1564	MET	0	-0.027	-0.015	10.029	-0.038	-0.038	0.000	0.000	0.000	0.000
240	A	1565	LEU	0	0.032	0.018	14.064	0.053	0.053	0.000	0.000	0.000	0.000
241	A	1566	GLU	-1	-0.835	-0.907	16.401	-0.170	-0.170	0.000	0.000	0.000	0.000
242	A	1567	ARG	1	0.858	0.922	6.001	0.897	0.897	0.000	0.000	0.000	0.000
243	A	1568	ILE	0	0.051	0.029	13.695	0.080	0.080	0.000	0.000	0.000	0.000
244	A	1569	LYS	1	0.835	0.904	15.283	0.254	0.254	0.000	0.000	0.000	0.000
245	A	1570	THR	0	-0.067	-0.022	14.301	0.022	0.022	0.000	0.000	0.000	0.000
246	A	1571	GLU	-1	-0.810	-0.893	9.115	0.006	0.006	0.000	0.000	0.000	0.000
247	A	1572	LYS	1	0.861	0.956	13.001	0.104	0.104	0.000	0.000	0.000	0.000
248	A	1573	THR	0	0.013	0.016	9.142	-0.054	-0.054	0.000	0.000	0.000	0.000
249	A	1574	VAL	0	0.024	-0.006	9.853	-0.012	-0.012	0.000	0.000	0.000	0.000
250	A	1575	ASP	-1	-0.870	-0.937	4.314	-4.757	-4.578	-0.001	-0.018	-0.160	0.000
251	A	1576	VAL	0	0.024	0.005	7.798	-0.112	-0.112	0.000	0.000	0.000	0.000
252	A	1577	TYR	0	0.000	0.002	4.135	-0.205	0.099	0.002	-0.021	-0.285	0.000
253	A	1578	GLY	0	0.035	0.026	5.001	-0.180	-0.180	0.000	0.000	0.000	0.000
254	A	1579	HIS	0	-0.051	-0.037	5.595	0.172	0.172	0.000	0.000	0.000	0.000
255	A	1580	VAL	0	0.037	0.002	9.086	0.170	0.170	0.000	0.000	0.000	0.000
256	A	1581	THR	0	0.000	-0.002	5.761	0.285	0.285	0.000	0.000	0.000	0.000
257	A	1582	LEU	0	-0.004	0.009	8.471	0.117	0.117	0.000	0.000	0.000	0.000
258	A	1583	MET	0	-0.012	0.010	9.757	0.233	0.233	0.000	0.000	0.000	0.000
259	A	1584	ARG	1	0.853	0.937	11.425	0.868	0.868	0.000	0.000	0.000	0.000
260	A	1585	SER	0	-0.041	-0.031	11.057	0.112	0.112	0.000	0.000	0.000	0.000
261	A	1586	GLN	0	-0.012	-0.014	13.089	0.105	0.105	0.000	0.000	0.000	0.000
262	A	1587	ARG	1	0.829	0.899	16.027	0.451	0.451	0.000	0.000	0.000	0.000
263	A	1588	ASN	0	0.028	0.025	16.728	-0.035	-0.035	0.000	0.000	0.000	0.000
264	A	1589	TYR	0	-0.002	-0.025	16.984	0.026	0.026	0.000	0.000	0.000	0.000
265	A	1590	MET	0	-0.027	0.027	15.323	0.055	0.055	0.000	0.000	0.000	0.000
266	A	1591	VAL	0	-0.029	-0.015	15.443	-0.062	-0.062	0.000	0.000	0.000	0.000
267	A	1592	GLN	0	0.055	0.035	17.068	-0.007	-0.007	0.000	0.000	0.000	0.000
268	A	1593	THR	0	-0.044	-0.041	19.740	0.009	0.009	0.000	0.000	0.000	0.000
269	A	1594	GLU	-1	-0.753	-0.870	17.468	-0.227	-0.227	0.000	0.000	0.000	0.000
270	A	1595	ASP	-1	-0.811	-0.890	18.801	-0.222	-0.222	0.000	0.000	0.000	0.000
271	A	1596	GLN	0	-0.023	-0.018	19.875	-0.029	-0.029	0.000	0.000	0.000	0.000
272	A	1597	TYR	0	-0.011	-0.035	10.299	-0.099	-0.099	0.000	0.000	0.000	0.000
273	A	1598	GLY	0	0.027	0.028	16.128	-0.028	-0.028	0.000	0.000	0.000	0.000
274	A	1599	PHE	0	0.006	-0.006	18.262	0.000	0.000	0.000	0.000	0.000	0.000
275	A	1600	ILE	0	-0.009	-0.019	14.907	0.006	0.006	0.000	0.000	0.000	0.000
276	A	1601	HIS	1	0.850	0.906	11.745	0.501	0.501	0.000	0.000	0.000	0.000
277	A	1602	GLU	-1	-0.775	-0.894	16.722	-0.160	-0.160	0.000	0.000	0.000	0.000
278	A	1603	ALA	0	-0.040	-0.029	20.313	0.022	0.022	0.000	0.000	0.000	0.000
279	A	1604	LEU	0	-0.011	-0.012	14.507	0.008	0.008	0.000	0.000	0.000	0.000
280	A	1605	LEU	0	-0.014	-0.007	18.307	0.018	0.018	0.000	0.000	0.000	0.000
281	A	1606	GLU	-1	-0.766	-0.852	19.222	-0.113	-0.113	0.000	0.000	0.000	0.000
282	A	1607	ALA	0	-0.015	-0.015	20.193	0.018	0.018	0.000	0.000	0.000	0.000
283	A	1608	VAL	0	-0.047	-0.016	16.961	0.012	0.012	0.000	0.000	0.000	0.000
284	A	1609	GLY	0	-0.016	0.006	20.426	0.021	0.021	0.000	0.000	0.000	0.000
285	A	1610	CYS	0	-0.079	-0.026	23.502	0.020	0.020	0.000	0.000	0.000	0.000
286	A	1611	GLY	0	0.033	0.019	25.008	-0.013	-0.013	0.000	0.000	0.000	0.000
287	A	1612	ASN	0	-0.078	-0.048	25.945	-0.009	-0.009	0.000	0.000	0.000	0.000
288	A	1613	THR	0	0.015	-0.013	28.549	0.006	0.006	0.000	0.000	0.000	0.000
289	A	1614	GLU	-1	-0.866	-0.899	31.710	-0.093	-0.093	0.000	0.000	0.000	0.000
290	A	1615	VAL	0	-0.035	-0.020	33.619	0.003	0.003	0.000	0.000	0.000	0.000
291	A	1616	PRO	0	0.051	0.030	35.890	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	1617	ALA	0	0.111	0.045	38.641	0.004	0.004	0.000	0.000	0.000	0.000
293	A	1618	ARG	1	0.924	0.961	42.341	0.037	0.037	0.000	0.000	0.000	0.000
294	A	1619	SER	0	-0.036	-0.022	39.305	0.002	0.002	0.000	0.000	0.000	0.000
295	A	1620	LEU	0	0.036	0.033	40.826	0.002	0.002	0.000	0.000	0.000	0.000
296	A	1621	TYR	0	0.023	0.007	42.023	0.001	0.001	0.000	0.000	0.000	0.000
297	A	1622	THR	0	0.002	-0.010	41.130	0.002	0.002	0.000	0.000	0.000	0.000
298	A	1623	TYR	0	0.005	0.006	34.543	0.003	0.003	0.000	0.000	0.000	0.000
299	A	1624	ILE	0	0.008	0.001	39.734	0.001	0.001	0.000	0.000	0.000	0.000
300	A	1625	GLN	0	-0.031	-0.016	42.214	0.003	0.003	0.000	0.000	0.000	0.000
301	A	1626	LYS	1	0.827	0.911	36.791	0.013	0.013	0.000	0.000	0.000	0.000
302	A	1627	LEU	0	0.005	0.002	36.141	0.003	0.003	0.000	0.000	0.000	0.000
303	A	1628	ALA	0	-0.016	0.002	39.692	0.002	0.002	0.000	0.000	0.000	0.000
304	A	1629	GLN	0	-0.027	-0.011	41.205	0.003	0.003	0.000	0.000	0.000	0.000
305	A	1630	VAL	0	-0.006	-0.004	40.369	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	1631	GLU	-1	-0.841	-0.897	35.678	0.001	0.001	0.000	0.000	0.000	0.000
307	A	1632	PRO	0	0.013	-0.006	38.348	0.002	0.002	0.000	0.000	0.000	0.000
308	A	1633	GLY	0	-0.031	-0.006	36.562	0.001	0.001	0.000	0.000	0.000	0.000
309	A	1634	GLU	-1	-0.952	-0.967	32.965	0.007	0.007	0.000	0.000	0.000	0.000
310	A	1635	HIS	0	-0.041	-0.027	36.744	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	1636	VAL	0	-0.013	-0.004	38.153	0.000	0.000	0.000	0.000	0.000	0.000
312	A	1637	THR	0	0.004	-0.003	38.867	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	1638	GLY	0	0.058	0.025	36.764	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	1639	MET	0	-0.042	-0.019	36.685	-0.005	-0.005	0.000	0.000	0.000	0.000
315	A	1640	GLU	-1	-0.862	-0.925	38.440	-0.013	-0.013	0.000	0.000	0.000	0.000
316	A	1641	LEU	0	0.028	0.004	33.593	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	1642	GLU	-1	-0.811	-0.895	33.243	-0.055	-0.055	0.000	0.000	0.000	0.000
318	A	1643	PHE	0	-0.015	-0.004	33.835	-0.006	-0.006	0.000	0.000	0.000	0.000
319	A	1644	LYS	1	0.811	0.882	34.034	0.013	0.013	0.000	0.000	0.000	0.000
320	A	1645	ARG	1	0.845	0.933	29.009	0.051	0.051	0.000	0.000	0.000	0.000
321	A	1646	LEU	0	-0.067	-0.016	30.324	-0.009	-0.009	0.000	0.000	0.000	0.000
322	A	1647	ALA	0	-0.047	-0.011	29.612	-0.003	-0.003	0.000	0.000	0.000	0.000
323	A	1656	PHE	0	0.119	0.057	33.776	0.000	0.000	0.000	0.000	0.000	0.000
324	A	1657	ILE	0	-0.014	-0.025	37.434	0.004	0.004	0.000	0.000	0.000	0.000
325	A	1658	THR	0	-0.065	-0.057	40.361	0.004	0.004	0.000	0.000	0.000	0.000
326	A	1659	ALA	0	0.021	0.013	42.486	0.001	0.001	0.000	0.000	0.000	0.000
327	A	1660	SER	0	-0.075	-0.035	42.114	0.003	0.003	0.000	0.000	0.000	0.000
328	A	1661	LEU	0	0.038	0.029	44.500	0.003	0.003	0.000	0.000	0.000	0.000
329	A	1662	PRO	0	-0.011	-0.023	46.688	0.001	0.001	0.000	0.000	0.000	0.000
330	A	1663	CYS	0	0.001	0.011	49.548	0.001	0.001	0.000	0.000	0.000	0.000
331	A	1664	ASN	0	0.004	0.000	47.270	0.001	0.001	0.000	0.000	0.000	0.000
332	A	1665	LYS	1	0.888	0.934	48.139	0.017	0.017	0.000	0.000	0.000	0.000
333	A	1666	PHE	0	0.013	0.000	51.597	0.001	0.001	0.000	0.000	0.000	0.000
334	A	1667	LYS	1	0.858	0.934	51.333	0.032	0.032	0.000	0.000	0.000	0.000
335	A	1668	ASN	0	-0.005	0.033	47.793	-0.004	-0.004	0.000	0.000	0.000	0.000
336	A	1669	ARG	1	0.865	0.947	50.678	0.025	0.025	0.000	0.000	0.000	0.000
337	A	1670	LEU	0	-0.011	-0.010	47.137	0.002	0.002	0.000	0.000	0.000	0.000
338	A	1671	VAL	0	-0.008	-0.018	46.310	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	1672	ASN	0	0.003	-0.012	42.614	-0.002	-0.002	0.000	0.000	0.000	0.000
340	A	1673	ILE	0	-0.008	0.019	41.913	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	1674	LEU	0	0.002	0.006	41.840	0.001	0.001	0.000	0.000	0.000	0.000
342	A	1675	PRO	0	-0.059	-0.012	41.182	-0.003	-0.003	0.000	0.000	0.000	0.000
343	A	1676	TYR	0	0.037	-0.005	35.000	0.004	0.004	0.000	0.000	0.000	0.000
344	A	1677	GLU	-1	-0.779	-0.881	36.748	-0.059	-0.059	0.000	0.000	0.000	0.000
345	A	1678	SER	0	-0.048	-0.046	34.163	0.003	0.003	0.000	0.000	0.000	0.000
346	A	1679	SER	0	-0.031	-0.020	37.331	-0.005	-0.005	0.000	0.000	0.000	0.000
347	A	1680	ARG	1	0.764	0.902	39.826	0.053	0.053	0.000	0.000	0.000	0.000
348	A	1681	VAL	0	-0.009	0.001	42.853	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	1682	CYS	0	-0.040	-0.014	44.445	0.002	0.002	0.000	0.000	0.000	0.000
350	A	1683	LEU	0	-0.019	0.010	47.271	0.000	0.000	0.000	0.000	0.000	0.000
351	A	1684	GLN	0	-0.024	-0.022	50.958	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	1685	PRO	0	0.014	0.017	51.095	0.002	0.002	0.000	0.000	0.000	0.000
353	A	1686	ILE	0	0.015	0.000	53.649	0.000	0.000	0.000	0.000	0.000	0.000
354	A	1687	ARG	1	0.941	0.952	56.064	0.035	0.035	0.000	0.000	0.000	0.000
355	A	1688	GLY	0	0.012	0.007	57.805	0.000	0.000	0.000	0.000	0.000	0.000
356	A	1689	VAL	0	-0.034	-0.010	56.243	0.002	0.002	0.000	0.000	0.000	0.000
357	A	1690	GLU	-1	-0.879	-0.923	50.541	-0.037	-0.037	0.000	0.000	0.000	0.000
358	A	1691	GLY	0	0.036	0.018	50.242	0.002	0.002	0.000	0.000	0.000	0.000
359	A	1692	SER	0	-0.117	-0.076	51.320	0.000	0.000	0.000	0.000	0.000	0.000
360	A	1693	ASP	-1	-0.790	-0.890	47.515	-0.044	-0.044	0.000	0.000	0.000	0.000
361	A	1694	TYR	0	-0.041	-0.037	45.194	-0.003	-0.003	0.000	0.000	0.000	0.000
362	A	1695	ILE	0	0.067	0.025	48.348	0.003	0.003	0.000	0.000	0.000	0.000
363	A	1696	ASN	0	-0.006	0.004	46.354	-0.005	-0.005	0.000	0.000	0.000	0.000
364	A	1697	ALA	0	0.029	0.013	46.686	0.001	0.001	0.000	0.000	0.000	0.000
365	A	1698	SER	0	-0.006	0.002	41.509	0.000	0.000	0.000	0.000	0.000	0.000
366	A	1699	PHE	0	-0.013	-0.015	41.865	0.001	0.001	0.000	0.000	0.000	0.000
367	A	1700	ILE	0	-0.027	-0.015	40.615	-0.002	-0.002	0.000	0.000	0.000	0.000
368	A	1701	ASP	-1	-0.824	-0.889	37.723	-0.092	-0.092	0.000	0.000	0.000	0.000
369	A	1702	GLY	0	0.008	-0.008	40.796	0.003	0.003	0.000	0.000	0.000	0.000
370	A	1703	TYR	0	-0.061	-0.057	38.850	-0.003	-0.003	0.000	0.000	0.000	0.000
371	A	1704	ARG	1	0.863	0.905	40.374	0.067	0.067	0.000	0.000	0.000	0.000
372	A	1705	GLN	0	0.023	0.014	42.213	0.000	0.000	0.000	0.000	0.000	0.000
373	A	1706	GLN	0	-0.028	-0.035	36.531	0.001	0.001	0.000	0.000	0.000	0.000
374	A	1707	LYS	1	0.894	0.937	39.808	0.084	0.084	0.000	0.000	0.000	0.000
375	A	1708	ALA	0	0.009	0.029	43.462	0.003	0.003	0.000	0.000	0.000	0.000
376	A	1709	TYR	0	-0.051	-0.046	44.261	0.003	0.003	0.000	0.000	0.000	0.000
377	A	1710	ILE	0	0.007	0.009	45.410	-0.003	-0.003	0.000	0.000	0.000	0.000
378	A	1711	ALA	0	-0.002	0.012	44.215	0.003	0.003	0.000	0.000	0.000	0.000
379	A	1712	THR	0	-0.020	-0.039	46.073	0.000	0.000	0.000	0.000	0.000	0.000
380	A	1713	GLN	0	0.012	0.010	48.697	0.001	0.001	0.000	0.000	0.000	0.000
381	A	1714	GLY	0	0.010	-0.011	50.424	0.000	0.000	0.000	0.000	0.000	0.000
382	A	1715	PRO	0	0.013	0.005	53.985	0.001	0.001	0.000	0.000	0.000	0.000
383	A	1716	LEU	0	0.052	0.015	54.723	0.001	0.001	0.000	0.000	0.000	0.000
384	A	1717	ALA	0	0.034	0.021	58.018	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	1718	GLU	-1	-0.861	-0.928	57.092	-0.022	-0.022	0.000	0.000	0.000	0.000
386	A	1719	THR	0	-0.018	-0.022	54.157	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	1720	THR	0	-0.077	-0.042	56.956	-0.002	-0.002	0.000	0.000	0.000	0.000
388	A	1721	GLU	-1	-0.882	-0.943	59.076	-0.026	-0.026	0.000	0.000	0.000	0.000
389	A	1722	ASP	-1	-0.782	-0.884	54.320	-0.032	-0.032	0.000	0.000	0.000	0.000
390	A	1723	PHE	0	-0.028	-0.006	53.678	-0.002	-0.002	0.000	0.000	0.000	0.000
391	A	1724	TRP	0	-0.008	-0.024	55.831	-0.002	-0.002	0.000	0.000	0.000	0.000
392	A	1725	ARG	1	0.820	0.906	54.661	0.035	0.035	0.000	0.000	0.000	0.000
393	A	1726	ALA	0	-0.012	-0.010	51.960	-0.002	-0.002	0.000	0.000	0.000	0.000
394	A	1727	LEU	0	-0.018	0.000	53.227	-0.002	-0.002	0.000	0.000	0.000	0.000
395	A	1728	TRP	0	0.014	0.015	55.177	-0.002	-0.002	0.000	0.000	0.000	0.000
396	A	1729	GLU	-1	-0.816	-0.905	53.332	-0.042	-0.042	0.000	0.000	0.000	0.000
397	A	1730	ASN	0	-0.031	-0.021	49.289	-0.005	-0.005	0.000	0.000	0.000	0.000
398	A	1731	ASN	0	-0.026	-0.014	51.701	0.000	0.000	0.000	0.000	0.000	0.000
399	A	1732	SER	0	-0.024	0.006	52.285	0.000	0.000	0.000	0.000	0.000	0.000
400	A	1733	THR	0	0.011	0.000	54.023	0.002	0.002	0.000	0.000	0.000	0.000
401	A	1734	ILE	0	0.001	0.009	54.824	0.002	0.002	0.000	0.000	0.000	0.000
402	A	1735	VAL	0	-0.018	0.003	54.453	-0.002	-0.002	0.000	0.000	0.000	0.000
403	A	1736	VAL	0	-0.001	-0.001	52.464	0.001	0.001	0.000	0.000	0.000	0.000
404	A	1737	MET	0	-0.047	-0.005	53.391	0.000	0.000	0.000	0.000	0.000	0.000
405	A	1738	LEU	0	-0.017	-0.019	50.288	0.001	0.001	0.000	0.000	0.000	0.000
406	A	1739	THR	0	-0.004	-0.005	54.042	0.001	0.001	0.000	0.000	0.000	0.000
407	A	1740	LYS	1	0.932	0.972	56.155	0.019	0.019	0.000	0.000	0.000	0.000
408	A	1741	LEU	0	0.029	0.010	58.868	0.000	0.000	0.000	0.000	0.000	0.000
409	A	1742	ARG	1	0.936	0.958	60.861	0.014	0.014	0.000	0.000	0.000	0.000
410	A	1743	GLU	-1	-0.764	-0.845	56.090	-0.021	-0.021	0.000	0.000	0.000	0.000
411	A	1744	MET	0	0.016	0.018	57.675	0.000	0.000	0.000	0.000	0.000	0.000
412	A	1745	GLY	0	-0.024	-0.005	60.344	0.001	0.001	0.000	0.000	0.000	0.000
413	A	1746	ARG	1	0.912	0.949	57.485	0.010	0.010	0.000	0.000	0.000	0.000
414	A	1747	GLU	-1	-0.892	-0.935	58.801	-0.019	-0.019	0.000	0.000	0.000	0.000
415	A	1748	LYS	1	0.890	0.962	53.745	0.018	0.018	0.000	0.000	0.000	0.000
416	A	1749	CYS	0	0.000	0.000	55.858	-0.002	-0.002	0.000	0.000	0.000	0.000
417	A	1750	HIS	0	0.011	0.031	58.084	0.002	0.002	0.000	0.000	0.000	0.000
418	A	1751	GLN	0	-0.046	-0.031	60.540	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	1752	TYR	0	-0.010	-0.014	57.275	0.001	0.001	0.000	0.000	0.000	0.000
420	A	1753	TRP	0	0.035	0.024	60.514	-0.001	-0.001	0.000	0.000	0.000	0.000
421	A	1754	PRO	0	-0.012	0.007	64.707	0.001	0.001	0.000	0.000	0.000	0.000
422	A	1755	ALA	0	0.023	-0.008	68.362	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	1756	GLU	-1	-0.831	-0.902	70.676	-0.016	-0.016	0.000	0.000	0.000	0.000
424	A	1757	ARG	1	0.831	0.908	72.992	0.017	0.017	0.000	0.000	0.000	0.000
425	A	1758	SER	0	0.010	-0.017	71.625	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	1759	ALA	0	-0.012	-0.012	68.136	0.001	0.001	0.000	0.000	0.000	0.000
427	A	1760	ARG	1	0.931	0.962	67.428	0.021	0.021	0.000	0.000	0.000	0.000
428	A	1761	TYR	0	0.019	0.012	63.065	0.001	0.001	0.000	0.000	0.000	0.000
429	A	1762	GLN	0	0.001	-0.020	59.722	-0.002	-0.002	0.000	0.000	0.000	0.000
430	A	1763	TYR	0	-0.043	-0.024	62.044	0.001	0.001	0.000	0.000	0.000	0.000
431	A	1764	PHE	0	0.053	0.036	60.005	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	1765	VAL	0	-0.019	-0.009	65.066	0.001	0.001	0.000	0.000	0.000	0.000
433	A	1766	VAL	0	-0.007	0.012	64.183	-0.001	-0.001	0.000	0.000	0.000	0.000
434	A	1767	ASP	-1	-0.828	-0.905	67.112	-0.023	-0.023	0.000	0.000	0.000	0.000
435	A	1768	PRO	0	-0.020	-0.003	68.698	-0.001	-0.001	0.000	0.000	0.000	0.000
436	A	1769	MET	0	-0.061	-0.021	69.193	0.001	0.001	0.000	0.000	0.000	0.000
437	A	1770	ALA	0	0.022	0.010	69.236	0.001	0.001	0.000	0.000	0.000	0.000
438	A	1771	GLU	-1	-0.822	-0.916	67.625	-0.022	-0.022	0.000	0.000	0.000	0.000
439	A	1772	TYR	0	-0.083	-0.039	66.524	0.001	0.001	0.000	0.000	0.000	0.000
440	A	1773	ASN	0	-0.019	-0.019	66.470	0.000	0.000	0.000	0.000	0.000	0.000
441	A	1774	MET	0	-0.013	0.003	63.696	0.000	0.000	0.000	0.000	0.000	0.000
442	A	1775	PRO	0	0.001	-0.012	63.636	0.000	0.000	0.000	0.000	0.000	0.000
443	A	1776	GLN	0	0.005	0.010	59.195	0.000	0.000	0.000	0.000	0.000	0.000
444	A	1777	TYR	0	0.025	0.006	59.310	-0.001	-0.001	0.000	0.000	0.000	0.000
445	A	1778	ILE	0	-0.013	0.005	61.285	0.001	0.001	0.000	0.000	0.000	0.000
446	A	1779	LEU	0	-0.021	0.002	61.464	-0.001	-0.001	0.000	0.000	0.000	0.000
447	A	1780	ARG	1	0.835	0.899	62.932	0.025	0.025	0.000	0.000	0.000	0.000
448	A	1781	GLU	-1	-0.790	-0.862	63.493	-0.031	-0.031	0.000	0.000	0.000	0.000
449	A	1782	PHE	0	0.002	-0.008	62.882	0.001	0.001	0.000	0.000	0.000	0.000
450	A	1783	LYS	1	0.934	0.950	65.482	0.027	0.027	0.000	0.000	0.000	0.000
451	A	1784	VAL	0	0.003	0.018	61.536	0.001	0.001	0.000	0.000	0.000	0.000
452	A	1785	THR	0	0.019	0.000	64.940	-0.001	-0.001	0.000	0.000	0.000	0.000
453	A	1786	ASP	-1	-0.759	-0.884	62.481	-0.032	-0.032	0.000	0.000	0.000	0.000
454	A	1787	ALA	0	-0.037	-0.032	65.352	0.001	0.001	0.000	0.000	0.000	0.000
455	A	1788	ARG	1	0.747	0.872	61.415	0.034	0.034	0.000	0.000	0.000	0.000
456	A	1789	ASP	-1	-0.832	-0.917	63.422	-0.034	-0.034	0.000	0.000	0.000	0.000
457	A	1790	GLY	0	0.008	0.008	66.780	0.000	0.000	0.000	0.000	0.000	0.000
458	A	1791	GLN	0	-0.070	-0.030	62.432	0.000	0.000	0.000	0.000	0.000	0.000
459	A	1792	SER	0	-0.033	-0.018	65.804	0.000	0.000	0.000	0.000	0.000	0.000
460	A	1793	ARG	1	0.851	0.938	56.855	0.040	0.040	0.000	0.000	0.000	0.000
461	A	1794	THR	0	0.009	0.006	63.323	0.001	0.001	0.000	0.000	0.000	0.000
462	A	1795	VAL	0	-0.024	-0.010	59.010	-0.002	-0.002	0.000	0.000	0.000	0.000
463	A	1796	ARG	1	0.855	0.921	60.291	0.034	0.034	0.000	0.000	0.000	0.000
464	A	1797	GLN	0	0.001	-0.013	58.967	-0.001	-0.001	0.000	0.000	0.000	0.000
465	A	1798	PHE	0	0.031	0.019	57.060	0.001	0.001	0.000	0.000	0.000	0.000
466	A	1799	GLN	0	-0.009	-0.015	57.468	-0.001	-0.001	0.000	0.000	0.000	0.000
467	A	1800	PHE	0	0.014	0.015	55.676	0.001	0.001	0.000	0.000	0.000	0.000
468	A	1801	THR	0	-0.034	-0.031	57.840	0.000	0.000	0.000	0.000	0.000	0.000
469	A	1802	ASP	-1	-0.841	-0.920	58.995	-0.019	-0.019	0.000	0.000	0.000	0.000
470	A	1803	TRP	0	-0.050	-0.023	48.919	-0.001	-0.001	0.000	0.000	0.000	0.000
471	A	1804	PRO	0	-0.023	-0.013	54.676	0.001	0.001	0.000	0.000	0.000	0.000
472	A	1805	GLU	-1	-0.869	-0.949	55.567	-0.014	-0.014	0.000	0.000	0.000	0.000
473	A	1806	GLN	0	-0.076	-0.058	54.400	0.001	0.001	0.000	0.000	0.000	0.000
474	A	1807	GLY	0	0.023	0.035	51.297	0.001	0.001	0.000	0.000	0.000	0.000
475	A	1808	ALA	0	0.041	0.027	49.609	-0.002	-0.002	0.000	0.000	0.000	0.000
476	A	1809	PRO	0	0.014	0.004	51.607	0.002	0.002	0.000	0.000	0.000	0.000
477	A	1810	LYS	1	0.847	0.919	52.409	0.017	0.017	0.000	0.000	0.000	0.000
478	A	1811	SER	0	-0.007	-0.009	53.617	0.000	0.000	0.000	0.000	0.000	0.000
479	A	1812	GLY	0	0.025	-0.015	51.936	0.000	0.000	0.000	0.000	0.000	0.000
480	A	1813	GLU	-1	-0.954	-0.956	52.867	-0.026	-0.026	0.000	0.000	0.000	0.000
481	A	1814	GLY	0	0.036	0.016	55.753	-0.001	-0.001	0.000	0.000	0.000	0.000
482	A	1815	PHE	0	-0.017	-0.029	49.095	-0.001	-0.001	0.000	0.000	0.000	0.000
483	A	1816	ILE	0	0.005	-0.001	50.439	-0.002	-0.002	0.000	0.000	0.000	0.000
484	A	1817	ASP	-1	-0.849	-0.914	52.938	-0.033	-0.033	0.000	0.000	0.000	0.000
485	A	1818	PHE	0	0.005	0.008	53.776	-0.001	-0.001	0.000	0.000	0.000	0.000
486	A	1819	ILE	0	-0.007	-0.010	48.845	-0.001	-0.001	0.000	0.000	0.000	0.000
487	A	1820	GLY	0	0.009	0.011	52.798	-0.002	-0.002	0.000	0.000	0.000	0.000
488	A	1821	GLN	0	-0.059	-0.048	54.481	-0.002	-0.002	0.000	0.000	0.000	0.000
489	A	1822	VAL	0	-0.016	0.019	53.337	0.000	0.000	0.000	0.000	0.000	0.000
490	A	1823	HIS	0	-0.001	-0.003	49.699	-0.003	-0.003	0.000	0.000	0.000	0.000
491	A	1824	LYS	1	0.813	0.899	53.571	0.046	0.046	0.000	0.000	0.000	0.000
492	A	1825	THR	0	-0.016	-0.026	56.780	0.000	0.000	0.000	0.000	0.000	0.000
493	A	1826	LYS	1	0.927	0.979	49.823	0.057	0.057	0.000	0.000	0.000	0.000
494	A	1827	GLU	-1	-0.848	-0.907	53.224	-0.049	-0.049	0.000	0.000	0.000	0.000
495	A	1828	GLN	0	-0.034	-0.026	56.157	0.001	0.001	0.000	0.000	0.000	0.000
496	A	1829	PHE	0	-0.025	-0.008	59.240	0.002	0.002	0.000	0.000	0.000	0.000
497	A	1830	GLY	0	-0.039	-0.002	58.018	0.000	0.000	0.000	0.000	0.000	0.000
498	A	1831	GLN	0	-0.035	-0.037	56.131	0.000	0.000	0.000	0.000	0.000	0.000
499	A	1832	ASP	-1	-0.925	-0.960	51.302	-0.061	-0.061	0.000	0.000	0.000	0.000
500	A	1833	GLY	0	0.022	0.004	51.265	0.000	0.000	0.000	0.000	0.000	0.000
501	A	1834	PRO	0	-0.041	0.000	47.903	0.000	0.000	0.000	0.000	0.000	0.000
502	A	1835	ILE	0	0.002	0.015	49.544	0.003	0.003	0.000	0.000	0.000	0.000
503	A	1836	SER	0	0.006	-0.014	49.568	-0.002	-0.002	0.000	0.000	0.000	0.000
504	A	1837	VAL	0	-0.038	-0.019	48.505	0.002	0.002	0.000	0.000	0.000	0.000
505	A	1838	HIS	0	0.068	0.044	49.430	-0.001	-0.001	0.000	0.000	0.000	0.000
506	A	1839	CYM	-1	-0.798	-0.783	49.358	-0.032	-0.032	0.000	0.000	0.000	0.000
507	A	1840	SER	0	-0.099	-0.083	50.894	0.002	0.002	0.000	0.000	0.000	0.000
508	A	1841	ALA	0	0.039	0.009	47.305	0.000	0.000	0.000	0.000	0.000	0.000
509	A	1842	GLY	0	0.025	-0.022	47.880	-0.001	-0.001	0.000	0.000	0.000	0.000
510	A	1843	VAL	0	0.005	-0.017	43.063	-0.003	-0.003	0.000	0.000	0.000	0.000
511	A	1844	GLY	0	-0.002	0.022	44.361	-0.002	-0.002	0.000	0.000	0.000	0.000
512	A	1845	ARG	1	0.922	0.925	45.814	0.023	0.023	0.000	0.000	0.000	0.000
513	A	1846	THR	0	0.027	-0.046	45.873	-0.002	-0.002	0.000	0.000	0.000	0.000
514	A	1847	GLY	0	0.033	0.003	43.233	-0.002	-0.002	0.000	0.000	0.000	0.000
515	A	1848	VAL	0	-0.005	0.014	43.559	-0.003	-0.003	0.000	0.000	0.000	0.000
516	A	1849	PHE	0	0.020	0.012	45.472	-0.001	-0.001	0.000	0.000	0.000	0.000
517	A	1850	ILE	0	0.015	0.017	42.712	-0.001	-0.001	0.000	0.000	0.000	0.000
518	A	1851	THR	0	0.009	-0.017	40.521	-0.004	-0.004	0.000	0.000	0.000	0.000
519	A	1852	LEU	0	-0.020	-0.004	42.560	-0.003	-0.003	0.000	0.000	0.000	0.000
520	A	1853	SER	0	0.005	-0.004	45.195	0.000	0.000	0.000	0.000	0.000	0.000
521	A	1854	ILE	0	-0.043	-0.011	39.557	-0.002	-0.002	0.000	0.000	0.000	0.000
522	A	1855	VAL	0	-0.029	-0.027	39.977	-0.001	-0.001	0.000	0.000	0.000	0.000
523	A	1856	LEU	0	0.009	-0.003	42.235	0.000	0.000	0.000	0.000	0.000	0.000
524	A	1857	GLU	-1	-0.800	-0.887	44.499	-0.065	-0.065	0.000	0.000	0.000	0.000
525	A	1858	ARG	1	0.782	0.868	34.422	0.092	0.092	0.000	0.000	0.000	0.000
526	A	1859	MET	0	-0.014	0.003	41.698	0.000	0.000	0.000	0.000	0.000	0.000
527	A	1860	ARG	1	0.890	0.951	43.248	0.049	0.049	0.000	0.000	0.000	0.000
528	A	1861	TYR	0	-0.039	-0.023	43.240	0.001	0.001	0.000	0.000	0.000	0.000
529	A	1862	GLU	-1	-0.789	-0.870	36.524	-0.098	-0.098	0.000	0.000	0.000	0.000
530	A	1863	GLY	0	0.000	0.027	39.773	-0.001	-0.001	0.000	0.000	0.000	0.000
531	A	1864	VAL	0	-0.057	-0.033	36.174	0.003	0.003	0.000	0.000	0.000	0.000
532	A	1865	VAL	0	-0.011	-0.017	38.294	0.000	0.000	0.000	0.000	0.000	0.000
533	A	1866	ASP	-1	-0.745	-0.881	32.469	-0.086	-0.086	0.000	0.000	0.000	0.000
534	A	1867	ILE	0	0.019	0.026	36.111	-0.004	-0.004	0.000	0.000	0.000	0.000
535	A	1868	PHE	0	0.034	0.024	29.520	-0.001	-0.001	0.000	0.000	0.000	0.000
536	A	1869	GLN	0	0.038	0.008	28.324	-0.011	-0.011	0.000	0.000	0.000	0.000
537	A	1870	THR	0	-0.045	-0.022	32.950	-0.004	-0.004	0.000	0.000	0.000	0.000
538	A	1871	VAL	0	0.010	-0.004	36.359	0.000	0.000	0.000	0.000	0.000	0.000
539	A	1872	LYS	1	0.839	0.919	28.244	0.110	0.110	0.000	0.000	0.000	0.000
540	A	1873	VAL	0	0.024	0.006	32.475	-0.002	-0.002	0.000	0.000	0.000	0.000
541	A	1874	LEU	0	0.009	0.029	34.106	0.000	0.000	0.000	0.000	0.000	0.000
542	A	1875	ARG	1	0.861	0.931	34.632	0.052	0.052	0.000	0.000	0.000	0.000
543	A	1876	THR	0	-0.093	-0.046	30.746	-0.002	-0.002	0.000	0.000	0.000	0.000
544	A	1877	GLN	0	-0.021	-0.001	33.947	0.000	0.000	0.000	0.000	0.000	0.000
545	A	1878	ARG	1	0.849	0.898	37.292	0.048	0.048	0.000	0.000	0.000	0.000
546	A	1879	PRO	0	0.014	0.035	37.295	-0.001	-0.001	0.000	0.000	0.000	0.000
547	A	1880	ALA	0	0.005	-0.025	37.830	0.003	0.003	0.000	0.000	0.000	0.000
548	A	1881	MET	0	-0.044	0.006	39.319	0.005	0.005	0.000	0.000	0.000	0.000
549	A	1882	VAL	0	-0.026	-0.010	39.785	-0.001	-0.001	0.000	0.000	0.000	0.000
550	A	1883	GLN	0	0.009	0.006	40.987	-0.001	-0.001	0.000	0.000	0.000	0.000
551	A	1884	THR	0	-0.034	-0.024	42.397	0.002	0.002	0.000	0.000	0.000	0.000
552	A	1885	GLU	-1	-0.734	-0.870	40.557	-0.023	-0.023	0.000	0.000	0.000	0.000
553	A	1886	ASP	-1	-0.903	-0.959	42.690	-0.020	-0.020	0.000	0.000	0.000	0.000
554	A	1887	GLU	-1	-0.848	-0.929	44.628	-0.031	-0.031	0.000	0.000	0.000	0.000
555	A	1888	TYR	0	-0.009	-0.028	36.399	-0.004	-0.004	0.000	0.000	0.000	0.000
556	A	1889	GLN	0	0.026	-0.002	42.341	-0.002	-0.002	0.000	0.000	0.000	0.000
557	A	1890	PHE	0	0.005	0.004	44.053	-0.001	-0.001	0.000	0.000	0.000	0.000
558	A	1891	CYS	0	-0.031	-0.008	42.622	-0.001	-0.001	0.000	0.000	0.000	0.000
559	A	1892	PHE	0	0.033	-0.003	37.816	-0.002	-0.002	0.000	0.000	0.000	0.000
560	A	1893	GLN	0	-0.056	-0.025	43.961	0.000	0.000	0.000	0.000	0.000	0.000
561	A	1894	ALA	0	0.019	-0.005	47.508	0.000	0.000	0.000	0.000	0.000	0.000
562	A	1895	ALA	0	0.000	0.002	44.120	-0.001	-0.001	0.000	0.000	0.000	0.000
563	A	1896	LEU	0	-0.011	-0.016	46.156	-0.001	-0.001	0.000	0.000	0.000	0.000
564	A	1897	GLU	-1	-0.759	-0.854	47.372	-0.026	-0.026	0.000	0.000	0.000	0.000
565	A	1898	TYR	0	-0.020	-0.004	47.572	0.001	0.001	0.000	0.000	0.000	0.000
566	A	1899	LEU	0	-0.042	-0.013	45.295	-0.001	-0.001	0.000	0.000	0.000	0.000
567	A	1900	GLY	0	-0.037	-0.004	48.948	0.000	0.000	0.000	0.000	0.000	0.000
568	A	1901	SER	0	-0.074	-0.036	52.161	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1326:MET)