FMO DATABASE

FMODB ID: 8N5LY

Calculation Name: 5V6R-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5V6R

Chain ID: A

ChEMBL ID:

UniProt ID: Q3UH93

Base Structure: X-ray

Registration Date: 2023-09-26

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	OptAll
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	508
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10235005.658664
FMO2-HF: Nuclear repulsion	10026565.935334
FMO2-HF: Total energy	-208439.72333
FMO2-MP2: Total energy	-209042.701271

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:1345:GLY)

Summations of interaction energy for fragment #1(A:1345:GLY)

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.
0.671	2.145	-0.005	-0.694	-0.776	0.003

Interaction energy analysis for fragmet #1(A:1345:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.055 / q_NPA : 0.025

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	1347	PRO	0	0.040	0.039	3.868	0.192	1.525	-0.003	-0.672	-0.659	0.003
4	A	1348	PHE	0	-0.035	-0.040	6.227	0.969	0.969	0.000	0.000	0.000	0.000
5	A	1349	LEU	0	-0.023	0.001	8.476	0.066	0.066	0.000	0.000	0.000	0.000
6	A	1350	GLU	-1	-0.790	-0.898	11.641	-0.281	-0.281	0.000	0.000	0.000	0.000
7	A	1351	TYR	0	-0.022	-0.027	13.581	-0.026	-0.026	0.000	0.000	0.000	0.000
8	A	1352	LYS	1	0.925	0.955	16.336	0.274	0.274	0.000	0.000	0.000	0.000
9	A	1353	HIS	0	0.005	0.000	15.491	-0.025	-0.025	0.000	0.000	0.000	0.000
10	A	1354	PHE	0	0.008	0.009	15.517	-0.002	-0.002	0.000	0.000	0.000	0.000
11	A	1355	VAL	0	0.010	0.023	17.312	0.024	0.024	0.000	0.000	0.000	0.000
12	A	1356	THR	0	-0.035	-0.018	20.314	0.027	0.027	0.000	0.000	0.000	0.000
13	A	1357	ARG	1	0.781	0.880	14.728	0.740	0.740	0.000	0.000	0.000	0.000
14	A	1358	THR	0	-0.014	-0.004	20.062	0.017	0.017	0.000	0.000	0.000	0.000
15	A	1359	PHE	0	-0.002	-0.011	22.775	0.033	0.033	0.000	0.000	0.000	0.000
16	A	1360	PHE	0	-0.001	0.000	25.309	0.028	0.028	0.000	0.000	0.000	0.000
17	A	1361	PRO	0	0.011	0.023	25.542	-0.025	-0.025	0.000	0.000	0.000	0.000
18	A	1389	THR	0	0.070	0.027	23.869	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	1390	HIS	0	0.017	-0.010	23.346	0.001	0.001	0.000	0.000	0.000	0.000
20	A	1391	PRO	0	0.002	-0.004	25.078	0.009	0.009	0.000	0.000	0.000	0.000
21	A	1392	LEU	0	-0.010	-0.005	26.301	0.014	0.014	0.000	0.000	0.000	0.000
22	A	1393	LEU	0	-0.040	-0.014	20.578	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	1394	GLY	0	0.015	0.017	23.715	0.000	0.000	0.000	0.000	0.000	0.000
24	A	1395	GLU	-1	-0.869	-0.919	26.310	-0.077	-0.077	0.000	0.000	0.000	0.000
25	A	1396	TRP	0	0.000	-0.009	29.936	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	1397	ASN	0	0.004	0.007	30.438	0.012	0.012	0.000	0.000	0.000	0.000
27	A	1398	ILE	0	-0.024	-0.015	34.246	0.001	0.001	0.000	0.000	0.000	0.000
28	A	1399	PRO	0	0.006	-0.007	37.763	0.002	0.002	0.000	0.000	0.000	0.000
29	A	1400	GLU	-1	-0.813	-0.922	36.531	-0.060	-0.060	0.000	0.000	0.000	0.000
30	A	1401	HIS	0	-0.065	-0.042	40.464	0.003	0.003	0.000	0.000	0.000	0.000
31	A	1402	CYS	0	-0.088	-0.011	42.180	0.001	0.001	0.000	0.000	0.000	0.000
32	A	1403	ARG	1	0.776	0.889	33.572	0.064	0.064	0.000	0.000	0.000	0.000
33	A	1404	PRO	0	0.018	0.004	41.146	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	1405	SER	0	0.049	0.006	43.186	0.000	0.000	0.000	0.000	0.000	0.000
35	A	1406	MET	0	-0.038	-0.025	40.209	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	1407	GLU	-1	-0.871	-0.920	36.955	-0.058	-0.058	0.000	0.000	0.000	0.000
37	A	1408	GLU	-1	-0.930	-0.938	40.483	-0.036	-0.036	0.000	0.000	0.000	0.000
38	A	1409	GLY	0	0.000	-0.019	43.833	0.000	0.000	0.000	0.000	0.000	0.000
39	A	1410	ILE	0	0.008	-0.007	37.059	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	1411	SER	0	-0.016	0.009	40.151	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	1412	LEU	0	-0.015	0.001	41.198	0.001	0.001	0.000	0.000	0.000	0.000
42	A	1413	PHE	0	0.000	-0.011	39.994	0.000	0.000	0.000	0.000	0.000	0.000
43	A	1414	SER	0	0.004	-0.020	38.126	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	1415	SER	0	-0.054	-0.035	39.702	0.001	0.001	0.000	0.000	0.000	0.000
45	A	1416	LEU	0	-0.065	-0.014	42.519	0.002	0.002	0.000	0.000	0.000	0.000
46	A	1417	LEU	0	0.030	0.011	37.840	0.000	0.000	0.000	0.000	0.000	0.000
47	A	1418	ASN	0	-0.042	-0.007	36.776	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	1419	ASN	0	0.024	0.022	39.887	0.003	0.003	0.000	0.000	0.000	0.000
49	A	1420	LYS	1	0.892	0.926	42.355	0.046	0.046	0.000	0.000	0.000	0.000
50	A	1421	HIS	0	-0.037	-0.023	43.345	0.000	0.000	0.000	0.000	0.000	0.000
51	A	1422	PHE	0	0.024	0.016	42.807	0.001	0.001	0.000	0.000	0.000	0.000
52	A	1423	LEU	0	0.011	0.002	37.928	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	1424	ILE	0	0.021	0.012	41.543	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	1425	VAL	0	-0.029	-0.013	43.819	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	1426	PHE	0	-0.013	-0.007	40.521	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	1427	VAL	0	0.024	0.003	39.649	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	1428	HIS	0	-0.017	-0.018	42.523	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	1429	ALA	0	0.002	0.003	45.535	0.000	0.000	0.000	0.000	0.000	0.000
59	A	1430	LEU	0	0.001	0.008	41.832	0.000	0.000	0.000	0.000	0.000	0.000
60	A	1431	GLU	-1	-0.769	-0.887	40.664	-0.098	-0.098	0.000	0.000	0.000	0.000
61	A	1432	GLN	0	-0.037	-0.017	44.365	0.000	0.000	0.000	0.000	0.000	0.000
62	A	1433	GLN	0	-0.078	-0.033	46.520	0.003	0.003	0.000	0.000	0.000	0.000
63	A	1434	LYS	1	0.927	0.942	46.898	0.062	0.062	0.000	0.000	0.000	0.000
64	A	1435	ASP	-1	-0.796	-0.854	46.771	-0.082	-0.082	0.000	0.000	0.000	0.000
65	A	1436	PHE	0	0.028	0.038	39.747	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	1437	ALA	0	0.034	0.017	40.608	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	1438	VAL	0	0.064	0.024	36.465	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	1439	ARG	1	0.981	0.985	35.384	0.119	0.119	0.000	0.000	0.000	0.000
69	A	1440	ASP	-1	-0.798	-0.870	35.505	-0.117	-0.117	0.000	0.000	0.000	0.000
70	A	1441	ARG	1	0.771	0.886	37.167	0.093	0.093	0.000	0.000	0.000	0.000
71	A	1442	CYS	0	-0.015	-0.023	32.317	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	1443	SER	0	-0.009	0.004	32.581	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	1444	LEU	0	0.043	0.014	33.202	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	1445	ALA	0	0.016	0.008	32.937	0.002	0.002	0.000	0.000	0.000	0.000
75	A	1446	SER	0	-0.006	-0.028	28.829	0.002	0.002	0.000	0.000	0.000	0.000
76	A	1447	LEU	0	-0.024	0.002	29.669	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	1448	LEU	0	0.001	-0.004	31.940	0.005	0.005	0.000	0.000	0.000	0.000
78	A	1449	THR	0	-0.034	-0.022	27.260	0.003	0.003	0.000	0.000	0.000	0.000
79	A	1450	ILE	0	0.006	0.002	25.719	0.003	0.003	0.000	0.000	0.000	0.000
80	A	1451	ALA	0	-0.005	-0.008	28.595	0.007	0.007	0.000	0.000	0.000	0.000
81	A	1452	LEU	0	-0.035	-0.019	31.505	0.010	0.010	0.000	0.000	0.000	0.000
82	A	1453	HIS	0	0.087	0.076	23.701	-0.013	-0.013	0.000	0.000	0.000	0.000
83	A	1454	GLY	0	0.022	0.025	27.871	0.003	0.003	0.000	0.000	0.000	0.000
84	A	1455	LYS	1	0.847	0.907	29.726	0.065	0.065	0.000	0.000	0.000	0.000
85	A	1456	LEU	0	0.061	0.023	25.912	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	1457	GLU	-1	-0.856	-0.896	30.592	-0.041	-0.041	0.000	0.000	0.000	0.000
87	A	1458	TYR	0	-0.023	-0.026	33.471	0.000	0.000	0.000	0.000	0.000	0.000
88	A	1459	TYR	0	0.051	0.044	30.389	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	1460	THR	0	0.031	0.001	31.654	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	1461	SER	0	-0.069	-0.038	33.724	0.002	0.002	0.000	0.000	0.000	0.000
91	A	1462	ILE	0	0.012	0.001	36.861	0.001	0.001	0.000	0.000	0.000	0.000
92	A	1463	MET	0	-0.030	0.005	31.160	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	1464	LYS	1	0.864	0.924	36.125	0.054	0.054	0.000	0.000	0.000	0.000
94	A	1465	GLU	-1	-0.802	-0.880	38.166	-0.051	-0.051	0.000	0.000	0.000	0.000
95	A	1466	LEU	0	0.025	-0.004	38.380	0.000	0.000	0.000	0.000	0.000	0.000
96	A	1467	LEU	0	-0.015	-0.018	35.236	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	1468	VAL	0	-0.020	0.010	39.841	0.001	0.001	0.000	0.000	0.000	0.000
98	A	1469	ASP	-1	-0.817	-0.893	43.287	-0.060	-0.060	0.000	0.000	0.000	0.000
99	A	1470	LEU	0	-0.052	-0.022	38.980	0.000	0.000	0.000	0.000	0.000	0.000
100	A	1471	ILE	0	-0.005	-0.006	40.608	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	1472	ASP	-1	-0.774	-0.872	44.094	-0.051	-0.051	0.000	0.000	0.000	0.000
102	A	1473	ALA	0	-0.037	-0.007	46.024	0.002	0.002	0.000	0.000	0.000	0.000
103	A	1474	SER	0	-0.118	-0.080	44.657	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	1475	ALA	0	0.030	0.027	47.188	0.000	0.000	0.000	0.000	0.000	0.000
105	A	1476	ALA	0	-0.023	0.002	49.531	0.002	0.002	0.000	0.000	0.000	0.000
106	A	1477	LYS	1	0.859	0.919	46.195	0.070	0.070	0.000	0.000	0.000	0.000
107	A	1478	ASN	0	0.038	0.015	46.059	0.002	0.002	0.000	0.000	0.000	0.000
108	A	1479	PRO	0	0.118	0.052	44.658	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	1480	LYS	1	0.767	0.871	41.789	0.059	0.059	0.000	0.000	0.000	0.000
110	A	1481	LEU	0	-0.071	-0.036	41.106	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	1482	MET	0	0.005	0.015	39.956	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	1483	LEU	0	0.016	0.019	35.114	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	1484	ARG	1	0.974	0.998	35.183	0.089	0.089	0.000	0.000	0.000	0.000
114	A	1485	ARG	1	0.808	0.896	35.227	0.108	0.108	0.000	0.000	0.000	0.000
115	A	1486	THR	0	0.035	0.009	31.941	0.001	0.001	0.000	0.000	0.000	0.000
116	A	1487	GLU	-1	-0.870	-0.921	35.124	-0.114	-0.114	0.000	0.000	0.000	0.000
117	A	1488	SER	0	-0.051	-0.020	37.746	0.005	0.005	0.000	0.000	0.000	0.000
118	A	1489	VAL	0	-0.015	-0.018	36.444	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	1490	VAL	0	0.048	0.016	35.083	-0.008	-0.008	0.000	0.000	0.000	0.000
120	A	1491	GLU	-1	-0.795	-0.878	34.430	-0.120	-0.120	0.000	0.000	0.000	0.000
121	A	1492	LYS	1	0.842	0.943	27.009	0.204	0.204	0.000	0.000	0.000	0.000
122	A	1493	MET	0	-0.021	-0.005	30.214	-0.009	-0.009	0.000	0.000	0.000	0.000
123	A	1494	LEU	0	0.037	0.019	30.113	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	1495	THR	0	-0.054	-0.045	26.848	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	1496	ASN	0	-0.003	0.009	25.836	-0.032	-0.032	0.000	0.000	0.000	0.000
126	A	1497	TRP	0	0.018	0.001	25.222	-0.014	-0.014	0.000	0.000	0.000	0.000
127	A	1498	MET	0	-0.004	0.010	25.545	0.000	0.000	0.000	0.000	0.000	0.000
128	A	1499	SER	0	-0.034	-0.032	21.871	-0.017	-0.017	0.000	0.000	0.000	0.000
129	A	1500	ILE	0	-0.029	-0.013	20.795	-0.022	-0.022	0.000	0.000	0.000	0.000
130	A	1501	CYS	0	-0.042	-0.022	20.940	0.001	0.001	0.000	0.000	0.000	0.000
131	A	1502	MET	0	-0.048	-0.019	20.357	0.017	0.017	0.000	0.000	0.000	0.000
132	A	1503	TYR	0	0.027	0.026	12.938	-0.023	-0.023	0.000	0.000	0.000	0.000
133	A	1504	GLY	0	0.048	0.019	15.392	-0.034	-0.034	0.000	0.000	0.000	0.000
134	A	1505	CYS	0	-0.004	-0.001	15.671	0.013	0.013	0.000	0.000	0.000	0.000
135	A	1506	LEU	0	-0.024	-0.011	13.779	-0.013	-0.013	0.000	0.000	0.000	0.000
136	A	1507	ARG	1	0.892	0.931	8.167	0.575	0.575	0.000	0.000	0.000	0.000
137	A	1508	GLU	-1	-0.770	-0.850	11.216	0.122	0.122	0.000	0.000	0.000	0.000
138	A	1509	THR	0	-0.021	-0.012	13.579	0.053	0.053	0.000	0.000	0.000	0.000
139	A	1510	VAL	0	-0.014	-0.006	14.161	-0.021	-0.021	0.000	0.000	0.000	0.000
140	A	1511	GLY	0	0.024	0.007	11.262	-0.040	-0.040	0.000	0.000	0.000	0.000
141	A	1512	GLU	-1	-0.908	-0.951	7.305	-0.187	-0.187	0.000	0.000	0.000	0.000
142	A	1513	PRO	0	0.012	0.001	9.682	-0.087	-0.087	0.000	0.000	0.000	0.000
143	A	1514	PHE	0	0.011	0.006	12.848	-0.019	-0.019	0.000	0.000	0.000	0.000
144	A	1515	PHE	0	0.073	0.022	6.094	-0.171	-0.171	0.000	0.000	0.000	0.000
145	A	1516	LEU	0	0.018	0.013	8.771	-0.035	-0.035	0.000	0.000	0.000	0.000
146	A	1517	LEU	0	-0.002	-0.002	11.158	0.056	0.056	0.000	0.000	0.000	0.000
147	A	1518	LEU	0	-0.027	-0.010	12.403	0.047	0.047	0.000	0.000	0.000	0.000
148	A	1519	CYS	0	-0.009	-0.004	9.736	-0.010	-0.010	0.000	0.000	0.000	0.000
149	A	1520	ALA	0	-0.021	-0.003	12.457	0.094	0.094	0.000	0.000	0.000	0.000
150	A	1521	ILE	0	-0.015	-0.023	15.513	0.065	0.065	0.000	0.000	0.000	0.000
151	A	1522	LYS	1	0.809	0.889	13.163	0.777	0.777	0.000	0.000	0.000	0.000
152	A	1523	GLN	0	0.025	0.018	14.325	0.098	0.098	0.000	0.000	0.000	0.000
153	A	1524	GLN	0	0.016	0.006	16.527	0.057	0.057	0.000	0.000	0.000	0.000
154	A	1525	ILE	0	-0.015	-0.013	19.990	0.038	0.038	0.000	0.000	0.000	0.000
155	A	1526	ASN	0	0.047	0.018	17.271	0.067	0.067	0.000	0.000	0.000	0.000
156	A	1527	LYS	1	0.840	0.931	19.156	0.242	0.242	0.000	0.000	0.000	0.000
157	A	1528	GLY	0	-0.047	-0.029	22.678	0.027	0.027	0.000	0.000	0.000	0.000
158	A	1529	SER	0	0.007	0.005	24.545	-0.015	-0.015	0.000	0.000	0.000	0.000
159	A	1530	ILE	0	0.020	-0.007	22.093	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	1531	ASP	-1	-0.755	-0.858	26.744	-0.164	-0.164	0.000	0.000	0.000	0.000
161	A	1532	ALA	0	0.015	-0.010	27.447	-0.013	-0.013	0.000	0.000	0.000	0.000
162	A	1533	ILE	0	-0.032	-0.001	28.456	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	1534	THR	0	-0.095	-0.073	31.007	0.000	0.000	0.000	0.000	0.000	0.000
164	A	1535	GLY	0	0.036	0.021	26.942	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	1536	LYS	1	0.861	0.934	26.799	0.152	0.152	0.000	0.000	0.000	0.000
166	A	1537	ALA	0	0.046	0.030	25.598	0.003	0.003	0.000	0.000	0.000	0.000
167	A	1538	ARG	1	0.945	0.973	27.043	0.140	0.140	0.000	0.000	0.000	0.000
168	A	1539	TYR	0	-0.022	-0.003	24.390	0.021	0.021	0.000	0.000	0.000	0.000
169	A	1540	THR	0	0.065	-0.007	24.940	-0.018	-0.018	0.000	0.000	0.000	0.000
170	A	1541	LEU	0	-0.013	-0.004	22.806	0.017	0.017	0.000	0.000	0.000	0.000
171	A	1542	ASN	0	0.017	-0.020	26.666	0.026	0.026	0.000	0.000	0.000	0.000
172	A	1543	GLU	-1	-0.749	-0.875	29.468	-0.121	-0.121	0.000	0.000	0.000	0.000
173	A	1544	GLU	-1	-0.882	-0.912	31.940	-0.167	-0.167	0.000	0.000	0.000	0.000
174	A	1545	TRP	0	0.011	0.002	27.914	0.000	0.000	0.000	0.000	0.000	0.000
175	A	1546	LEU	0	-0.005	0.011	29.516	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	1547	LEU	0	0.030	0.022	30.480	0.006	0.006	0.000	0.000	0.000	0.000
177	A	1548	ARG	1	0.740	0.835	32.321	0.133	0.133	0.000	0.000	0.000	0.000
178	A	1549	GLU	-1	-0.790	-0.861	35.228	-0.088	-0.088	0.000	0.000	0.000	0.000
179	A	1550	ASN	0	-0.117	-0.076	35.095	-0.008	-0.008	0.000	0.000	0.000	0.000
180	A	1551	ILE	0	0.007	0.010	33.930	0.006	0.006	0.000	0.000	0.000	0.000
181	A	1552	GLU	-1	-0.879	-0.930	33.851	-0.076	-0.076	0.000	0.000	0.000	0.000
182	A	1553	ALA	0	-0.024	-0.021	29.725	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	1554	LYS	1	0.838	0.924	30.132	0.080	0.080	0.000	0.000	0.000	0.000
184	A	1555	PRO	0	-0.014	-0.023	25.249	-0.010	-0.010	0.000	0.000	0.000	0.000
185	A	1556	ARG	1	0.805	0.877	25.391	0.101	0.101	0.000	0.000	0.000	0.000
186	A	1557	ASN	0	-0.043	-0.042	22.602	-0.031	-0.031	0.000	0.000	0.000	0.000
187	A	1558	LEU	0	0.002	0.007	22.666	0.010	0.010	0.000	0.000	0.000	0.000
188	A	1559	ASN	0	-0.010	-0.004	21.927	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	1560	VAL	0	0.031	0.016	19.982	0.004	0.004	0.000	0.000	0.000	0.000
190	A	1561	SER	0	0.042	0.030	20.640	0.022	0.022	0.000	0.000	0.000	0.000
191	A	1562	PHE	0	0.006	0.005	16.164	-0.023	-0.023	0.000	0.000	0.000	0.000
192	A	1563	GLN	0	0.101	0.045	19.888	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	1564	GLY	0	-0.051	-0.011	20.258	0.018	0.018	0.000	0.000	0.000	0.000
194	A	1565	CYS	0	-0.062	-0.039	15.143	-0.022	-0.022	0.000	0.000	0.000	0.000
195	A	1566	GLY	0	0.052	0.026	15.363	-0.012	-0.012	0.000	0.000	0.000	0.000
196	A	1567	MET	0	-0.059	-0.011	17.363	-0.007	-0.007	0.000	0.000	0.000	0.000
197	A	1568	ASP	-1	-0.912	-0.951	15.831	0.055	0.055	0.000	0.000	0.000	0.000
198	A	1569	SER	0	-0.042	-0.029	18.618	-0.025	-0.025	0.000	0.000	0.000	0.000
199	A	1570	LEU	0	-0.004	0.000	14.029	0.026	0.026	0.000	0.000	0.000	0.000
200	A	1571	SER	0	-0.028	-0.027	18.207	-0.025	-0.025	0.000	0.000	0.000	0.000
201	A	1572	VAL	0	-0.023	-0.010	16.959	-0.020	-0.020	0.000	0.000	0.000	0.000
202	A	1573	ARG	1	0.843	0.922	18.675	0.200	0.200	0.000	0.000	0.000	0.000
203	A	1574	ALA	0	0.009	0.007	20.080	-0.036	-0.036	0.000	0.000	0.000	0.000
204	A	1575	MET	0	-0.045	-0.015	22.885	0.019	0.019	0.000	0.000	0.000	0.000
205	A	1576	ASP	-1	-0.781	-0.875	26.219	-0.100	-0.100	0.000	0.000	0.000	0.000
206	A	1577	THR	0	0.003	-0.001	29.338	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	1578	ASP	-1	-0.782	-0.865	23.964	-0.229	-0.229	0.000	0.000	0.000	0.000
208	A	1579	THR	0	-0.012	-0.029	26.746	0.011	0.011	0.000	0.000	0.000	0.000
209	A	1580	LEU	0	0.042	0.010	25.894	-0.013	-0.013	0.000	0.000	0.000	0.000
210	A	1581	THR	0	0.000	-0.019	24.269	-0.012	-0.012	0.000	0.000	0.000	0.000
211	A	1582	GLN	0	0.035	0.030	22.301	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	1583	VAL	0	-0.041	-0.024	21.131	-0.025	-0.025	0.000	0.000	0.000	0.000
213	A	1584	LYS	1	0.847	0.917	20.723	0.179	0.179	0.000	0.000	0.000	0.000
214	A	1585	GLU	-1	-0.890	-0.952	18.354	-0.414	-0.414	0.000	0.000	0.000	0.000
215	A	1586	LYS	1	0.803	0.888	16.650	0.222	0.222	0.000	0.000	0.000	0.000
216	A	1587	ILE	0	-0.006	0.001	16.226	-0.010	-0.010	0.000	0.000	0.000	0.000
217	A	1588	LEU	0	0.002	0.002	15.525	-0.008	-0.008	0.000	0.000	0.000	0.000
218	A	1589	GLU	-1	-0.866	-0.933	12.276	-0.800	-0.800	0.000	0.000	0.000	0.000
219	A	1590	ALA	0	-0.057	-0.007	11.030	-0.138	-0.138	0.000	0.000	0.000	0.000
220	A	1591	PHE	0	0.050	0.014	11.119	-0.023	-0.023	0.000	0.000	0.000	0.000
221	A	1592	CYS	0	-0.042	-0.011	10.466	0.074	0.074	0.000	0.000	0.000	0.000
222	A	1593	LYS	1	0.832	0.919	6.241	0.819	0.819	0.000	0.000	0.000	0.000
223	A	1594	ASN	0	-0.028	-0.023	4.153	-1.341	-1.262	-0.001	-0.021	-0.058	0.000
224	A	1595	VAL	0	0.025	0.023	5.062	0.002	0.064	-0.001	-0.001	-0.059	0.000
225	A	1596	PRO	0	-0.004	0.015	6.855	-0.247	-0.247	0.000	0.000	0.000	0.000
226	A	1597	TYR	0	0.066	0.021	8.639	0.333	0.333	0.000	0.000	0.000	0.000
227	A	1598	SER	0	-0.067	-0.057	11.968	0.178	0.178	0.000	0.000	0.000	0.000
228	A	1599	GLN	0	-0.046	-0.028	10.649	0.031	0.031	0.000	0.000	0.000	0.000
229	A	1600	TRP	0	-0.029	-0.013	9.462	0.160	0.160	0.000	0.000	0.000	0.000
230	A	1601	PRO	0	0.028	0.019	14.084	0.033	0.033	0.000	0.000	0.000	0.000
231	A	1602	ARG	1	0.809	0.900	15.550	0.494	0.494	0.000	0.000	0.000	0.000
232	A	1603	ALA	0	0.015	-0.004	20.029	0.020	0.020	0.000	0.000	0.000	0.000
233	A	1604	GLU	-1	-0.893	-0.967	21.999	-0.283	-0.283	0.000	0.000	0.000	0.000
234	A	1605	ASP	-1	-0.833	-0.898	21.193	-0.284	-0.284	0.000	0.000	0.000	0.000
235	A	1606	VAL	0	-0.047	-0.023	20.752	0.023	0.023	0.000	0.000	0.000	0.000
236	A	1607	ASP	-1	-0.759	-0.873	24.106	-0.142	-0.142	0.000	0.000	0.000	0.000
237	A	1608	LEU	0	-0.019	-0.014	23.495	-0.006	-0.006	0.000	0.000	0.000	0.000
238	A	1609	GLU	-1	-0.853	-0.889	26.405	-0.062	-0.062	0.000	0.000	0.000	0.000
239	A	1610	TRP	0	0.028	-0.001	27.800	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	1611	PHE	0	0.005	-0.008	27.577	0.004	0.004	0.000	0.000	0.000	0.000
241	A	1612	ALA	0	-0.010	0.012	32.258	0.004	0.004	0.000	0.000	0.000	0.000
242	A	1613	SER	0	-0.008	-0.018	35.058	0.005	0.005	0.000	0.000	0.000	0.000
243	A	1614	SER	0	-0.001	-0.003	36.568	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	1615	THR	0	-0.035	-0.016	38.185	0.001	0.001	0.000	0.000	0.000	0.000
245	A	1616	GLN	0	-0.030	-0.001	38.093	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	1617	SER	0	-0.044	-0.039	32.955	0.003	0.003	0.000	0.000	0.000	0.000
247	A	1618	TYR	0	-0.037	-0.032	33.293	0.000	0.000	0.000	0.000	0.000	0.000
248	A	1619	VAL	0	0.001	0.004	30.069	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	1620	LEU	0	-0.016	0.001	28.239	0.001	0.001	0.000	0.000	0.000	0.000
250	A	1621	ARG	1	0.883	0.916	29.263	0.105	0.105	0.000	0.000	0.000	0.000
251	A	1622	ASP	-1	-0.770	-0.875	28.571	-0.179	-0.179	0.000	0.000	0.000	0.000
252	A	1623	LEU	0	-0.030	-0.017	31.510	0.005	0.005	0.000	0.000	0.000	0.000
253	A	1624	ASP	-1	-0.760	-0.824	35.045	-0.097	-0.097	0.000	0.000	0.000	0.000
254	A	1625	ASP	-1	-0.925	-0.975	37.566	-0.078	-0.078	0.000	0.000	0.000	0.000
255	A	1626	THR	0	-0.074	-0.046	37.961	0.004	0.004	0.000	0.000	0.000	0.000
256	A	1627	SER	0	-0.041	-0.026	36.690	0.001	0.001	0.000	0.000	0.000	0.000
257	A	1628	VAL	0	0.030	0.017	39.077	0.003	0.003	0.000	0.000	0.000	0.000
258	A	1629	VAL	0	-0.026	-0.025	40.933	-0.006	-0.006	0.000	0.000	0.000	0.000
259	A	1630	GLU	-1	-0.800	-0.886	41.313	-0.084	-0.084	0.000	0.000	0.000	0.000
260	A	1631	ASP	-1	-0.901	-0.950	44.104	-0.079	-0.079	0.000	0.000	0.000	0.000
261	A	1632	GLY	0	-0.029	-0.007	46.419	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	1633	ARG	1	0.846	0.920	38.248	0.112	0.112	0.000	0.000	0.000	0.000
263	A	1634	LYS	1	0.902	0.960	38.652	0.096	0.096	0.000	0.000	0.000	0.000
264	A	1635	LYS	1	0.785	0.881	36.019	0.090	0.090	0.000	0.000	0.000	0.000
265	A	1636	LEU	0	-0.009	-0.010	30.859	0.002	0.002	0.000	0.000	0.000	0.000
266	A	1637	ASN	0	-0.024	0.003	32.842	0.005	0.005	0.000	0.000	0.000	0.000
267	A	1638	THR	0	-0.008	-0.013	30.424	-0.008	-0.008	0.000	0.000	0.000	0.000
268	A	1639	LEU	0	0.017	0.008	26.028	0.008	0.008	0.000	0.000	0.000	0.000
269	A	1640	ALA	0	0.000	-0.016	29.787	0.010	0.010	0.000	0.000	0.000	0.000
270	A	1641	HIS	0	-0.096	-0.032	33.089	0.007	0.007	0.000	0.000	0.000	0.000
271	A	1642	TYR	0	0.002	-0.036	32.516	0.004	0.004	0.000	0.000	0.000	0.000
272	A	1643	LYS	1	0.867	0.939	34.643	0.070	0.070	0.000	0.000	0.000	0.000
273	A	1644	ILE	0	0.018	0.029	28.613	0.007	0.007	0.000	0.000	0.000	0.000
274	A	1645	PRO	0	0.010	0.009	31.243	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	1646	GLU	-1	-0.783	-0.886	27.082	-0.077	-0.077	0.000	0.000	0.000	0.000
276	A	1647	GLY	0	-0.032	-0.007	26.336	0.009	0.009	0.000	0.000	0.000	0.000
277	A	1648	ALA	0	-0.027	-0.001	27.400	0.007	0.007	0.000	0.000	0.000	0.000
278	A	1649	SER	0	0.029	0.014	26.408	-0.006	-0.006	0.000	0.000	0.000	0.000
279	A	1650	LEU	0	-0.018	-0.016	24.229	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	1651	ALA	0	-0.011	-0.010	24.093	0.008	0.008	0.000	0.000	0.000	0.000
281	A	1652	MET	0	-0.035	0.013	19.930	-0.012	-0.012	0.000	0.000	0.000	0.000
282	A	1653	SER	0	-0.019	-0.041	22.963	0.015	0.015	0.000	0.000	0.000	0.000
283	A	1654	LEU	0	0.020	0.009	19.940	-0.011	-0.011	0.000	0.000	0.000	0.000
284	A	1655	THR	0	-0.058	-0.020	23.943	0.018	0.018	0.000	0.000	0.000	0.000
285	A	1670	THR	0	-0.006	-0.017	34.945	0.004	0.004	0.000	0.000	0.000	0.000
286	A	1671	GLU	-1	-0.811	-0.894	36.571	-0.122	-0.122	0.000	0.000	0.000	0.000
287	A	1672	LYS	1	0.831	0.901	39.360	0.118	0.118	0.000	0.000	0.000	0.000
288	A	1673	TYR	0	0.041	0.021	36.366	0.007	0.007	0.000	0.000	0.000	0.000
289	A	1674	PHE	0	-0.043	-0.013	35.932	-0.004	-0.004	0.000	0.000	0.000	0.000
290	A	1675	HIS	0	0.041	0.032	28.647	-0.005	-0.005	0.000	0.000	0.000	0.000
291	A	1676	LEU	0	-0.047	-0.021	30.028	0.007	0.007	0.000	0.000	0.000	0.000
292	A	1677	VAL	0	-0.013	0.008	34.437	0.010	0.010	0.000	0.000	0.000	0.000
293	A	1697	LYS	1	0.976	0.975	42.910	0.077	0.077	0.000	0.000	0.000	0.000
294	A	1698	VAL	0	0.021	0.005	42.295	0.000	0.000	0.000	0.000	0.000	0.000
295	A	1699	LEU	0	-0.025	0.007	35.211	0.001	0.001	0.000	0.000	0.000	0.000
296	A	1700	PRO	0	0.000	-0.006	39.890	0.003	0.003	0.000	0.000	0.000	0.000
297	A	1701	GLU	-1	-0.781	-0.905	37.834	-0.085	-0.085	0.000	0.000	0.000	0.000
298	A	1702	ILE	0	0.001	0.022	36.610	-0.004	-0.004	0.000	0.000	0.000	0.000
299	A	1703	TYR	0	-0.033	-0.043	34.225	-0.005	-0.005	0.000	0.000	0.000	0.000
300	A	1704	LEU	0	0.001	0.008	33.302	-0.011	-0.011	0.000	0.000	0.000	0.000
301	A	1705	THR	0	0.041	-0.003	32.986	-0.008	-0.008	0.000	0.000	0.000	0.000
302	A	1706	ARG	1	0.787	0.916	30.121	0.135	0.135	0.000	0.000	0.000	0.000
303	A	1707	LEU	0	0.014	0.020	28.641	-0.013	-0.013	0.000	0.000	0.000	0.000
304	A	1708	LEU	0	0.014	0.001	28.213	-0.011	-0.011	0.000	0.000	0.000	0.000
305	A	1709	SER	0	-0.025	-0.023	27.476	0.002	0.002	0.000	0.000	0.000	0.000
306	A	1710	THR	0	-0.045	-0.023	23.400	-0.009	-0.009	0.000	0.000	0.000	0.000
307	A	1711	LYS	1	0.815	0.900	23.583	0.119	0.119	0.000	0.000	0.000	0.000
308	A	1712	GLY	0	-0.012	-0.007	24.201	-0.005	-0.005	0.000	0.000	0.000	0.000
309	A	1713	THR	0	-0.067	-0.038	19.865	0.009	0.009	0.000	0.000	0.000	0.000
310	A	1714	LEU	0	-0.004	-0.004	18.486	-0.011	-0.011	0.000	0.000	0.000	0.000
311	A	1715	GLN	0	-0.050	-0.018	20.101	-0.015	-0.015	0.000	0.000	0.000	0.000
312	A	1716	LYS	1	0.901	0.927	18.418	0.067	0.067	0.000	0.000	0.000	0.000
313	A	1717	PHE	0	0.036	0.013	13.661	0.003	0.003	0.000	0.000	0.000	0.000
314	A	1718	LEU	0	0.006	0.011	17.456	-0.026	-0.026	0.000	0.000	0.000	0.000
315	A	1719	ASP	-1	-0.794	-0.870	20.050	-0.133	-0.133	0.000	0.000	0.000	0.000
316	A	1720	ASP	-1	-0.834	-0.896	16.805	-0.088	-0.088	0.000	0.000	0.000	0.000
317	A	1721	LEU	0	-0.016	0.003	15.692	0.003	0.003	0.000	0.000	0.000	0.000
318	A	1722	PHE	0	-0.003	-0.019	17.902	0.007	0.007	0.000	0.000	0.000	0.000
319	A	1723	LYS	1	0.918	0.957	20.584	0.063	0.063	0.000	0.000	0.000	0.000
320	A	1724	ALA	0	-0.034	-0.010	16.938	0.018	0.018	0.000	0.000	0.000	0.000
321	A	1725	ILE	0	-0.027	-0.007	18.966	0.004	0.004	0.000	0.000	0.000	0.000
322	A	1726	LEU	0	-0.062	-0.022	21.008	0.013	0.013	0.000	0.000	0.000	0.000
323	A	1727	SER	0	-0.029	-0.035	22.445	0.024	0.024	0.000	0.000	0.000	0.000
324	A	1728	ILE	0	0.003	0.006	22.817	-0.010	-0.010	0.000	0.000	0.000	0.000
325	A	1729	ARG	1	0.765	0.861	15.596	-0.060	-0.060	0.000	0.000	0.000	0.000
326	A	1730	GLU	-1	-0.912	-0.970	22.158	0.031	0.031	0.000	0.000	0.000	0.000
327	A	1731	ASP	-1	-0.838	-0.902	19.449	0.100	0.100	0.000	0.000	0.000	0.000
328	A	1732	LYS	1	0.750	0.858	17.090	-0.062	-0.062	0.000	0.000	0.000	0.000
329	A	1733	PRO	0	0.045	0.035	22.573	-0.019	-0.019	0.000	0.000	0.000	0.000
330	A	1734	PRO	0	0.027	0.025	24.015	-0.003	-0.003	0.000	0.000	0.000	0.000
331	A	1735	LEU	0	0.017	-0.003	25.134	-0.006	-0.006	0.000	0.000	0.000	0.000
332	A	1736	ALA	0	0.053	0.019	25.966	0.001	0.001	0.000	0.000	0.000	0.000
333	A	1737	VAL	0	0.014	0.000	25.553	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	1738	LYS	1	0.758	0.879	28.423	0.041	0.041	0.000	0.000	0.000	0.000
335	A	1739	TYR	0	-0.016	-0.038	30.927	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	1740	PHE	0	0.002	-0.013	31.197	0.000	0.000	0.000	0.000	0.000	0.000
337	A	1741	PHE	0	-0.004	-0.027	30.121	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	1742	ASP	-1	-0.770	-0.873	34.062	-0.041	-0.041	0.000	0.000	0.000	0.000
339	A	1743	PHE	0	-0.042	-0.016	36.101	0.002	0.002	0.000	0.000	0.000	0.000
340	A	1744	LEU	0	-0.046	-0.025	34.415	0.001	0.001	0.000	0.000	0.000	0.000
341	A	1745	GLU	-1	-0.745	-0.874	38.125	-0.057	-0.057	0.000	0.000	0.000	0.000
342	A	1746	GLU	-1	-0.809	-0.870	40.343	-0.045	-0.045	0.000	0.000	0.000	0.000
343	A	1747	GLN	0	-0.034	-0.033	40.900	0.001	0.001	0.000	0.000	0.000	0.000
344	A	1748	ALA	0	0.001	0.003	42.344	0.000	0.000	0.000	0.000	0.000	0.000
345	A	1749	GLU	-1	-0.908	-0.961	44.167	-0.034	-0.034	0.000	0.000	0.000	0.000
346	A	1750	LYS	1	0.782	0.873	44.429	0.043	0.043	0.000	0.000	0.000	0.000
347	A	1751	ARG	1	0.751	0.861	44.808	0.055	0.055	0.000	0.000	0.000	0.000
348	A	1752	GLY	0	-0.002	0.011	49.143	0.000	0.000	0.000	0.000	0.000	0.000
349	A	1753	ILE	0	-0.077	-0.028	44.717	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	1754	SER	0	0.060	0.019	45.554	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	1755	ASP	-1	-0.827	-0.905	45.189	-0.056	-0.056	0.000	0.000	0.000	0.000
352	A	1756	PRO	0	0.064	0.023	41.775	-0.004	-0.004	0.000	0.000	0.000	0.000
353	A	1757	ASP	-1	-0.805	-0.882	40.423	-0.069	-0.069	0.000	0.000	0.000	0.000
354	A	1758	THR	0	-0.110	-0.073	39.990	-0.005	-0.005	0.000	0.000	0.000	0.000
355	A	1759	LEU	0	0.050	0.045	39.096	-0.005	-0.005	0.000	0.000	0.000	0.000
356	A	1760	HIS	0	0.003	-0.006	33.895	0.000	0.000	0.000	0.000	0.000	0.000
357	A	1761	ILE	0	-0.021	-0.012	35.183	-0.009	-0.009	0.000	0.000	0.000	0.000
358	A	1762	TRP	0	-0.025	-0.018	35.729	-0.007	-0.007	0.000	0.000	0.000	0.000
359	A	1763	LYS	1	0.813	0.915	32.660	0.059	0.059	0.000	0.000	0.000	0.000
360	A	1764	THR	0	0.004	-0.008	31.303	-0.012	-0.012	0.000	0.000	0.000	0.000
361	A	1765	ASN	0	-0.070	-0.055	31.069	-0.018	-0.018	0.000	0.000	0.000	0.000
362	A	1766	SER	0	0.013	-0.009	31.757	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	1767	LEU	0	0.013	0.001	24.298	-0.006	-0.006	0.000	0.000	0.000	0.000
364	A	1768	PRO	0	-0.025	-0.010	26.178	-0.021	-0.021	0.000	0.000	0.000	0.000
365	A	1769	LEU	0	0.023	-0.002	26.410	-0.020	-0.020	0.000	0.000	0.000	0.000
366	A	1770	ARG	1	0.776	0.894	28.162	0.133	0.133	0.000	0.000	0.000	0.000
367	A	1771	PHE	0	0.030	0.028	18.995	-0.015	-0.015	0.000	0.000	0.000	0.000
368	A	1772	TRP	0	0.073	0.023	17.991	-0.036	-0.036	0.000	0.000	0.000	0.000
369	A	1773	VAL	0	0.014	0.010	22.150	-0.028	-0.028	0.000	0.000	0.000	0.000
370	A	1774	ASN	0	-0.052	-0.037	23.820	-0.018	-0.018	0.000	0.000	0.000	0.000
371	A	1775	ILE	0	0.021	0.017	17.448	-0.030	-0.030	0.000	0.000	0.000	0.000
372	A	1776	LEU	0	-0.019	-0.009	18.779	-0.050	-0.050	0.000	0.000	0.000	0.000
373	A	1777	LYS	1	0.911	0.947	19.839	0.249	0.249	0.000	0.000	0.000	0.000
374	A	1778	ASN	0	-0.061	-0.023	19.600	-0.003	-0.003	0.000	0.000	0.000	0.000
375	A	1779	PRO	0	0.078	0.051	14.182	-0.011	-0.011	0.000	0.000	0.000	0.000
376	A	1780	GLN	0	0.009	-0.002	14.311	-0.028	-0.028	0.000	0.000	0.000	0.000
377	A	1781	PHE	0	0.009	-0.009	15.889	0.005	0.005	0.000	0.000	0.000	0.000
378	A	1782	VAL	0	-0.024	-0.003	11.896	0.062	0.062	0.000	0.000	0.000	0.000
379	A	1783	PHE	0	-0.019	-0.012	8.887	-0.082	-0.082	0.000	0.000	0.000	0.000
380	A	1784	ASP	-1	-0.792	-0.859	10.159	-0.768	-0.768	0.000	0.000	0.000	0.000
381	A	1785	ILE	0	-0.018	-0.010	9.829	-0.231	-0.231	0.000	0.000	0.000	0.000
382	A	1786	GLU	-1	-0.793	-0.879	12.311	-0.574	-0.574	0.000	0.000	0.000	0.000
383	A	1787	LYS	1	0.783	0.871	15.530	0.419	0.419	0.000	0.000	0.000	0.000
384	A	1788	THR	0	0.055	0.025	18.728	0.040	0.040	0.000	0.000	0.000	0.000
385	A	1789	ASP	-1	-0.852	-0.922	21.291	-0.311	-0.311	0.000	0.000	0.000	0.000
386	A	1790	HIS	0	0.040	0.040	23.474	0.027	0.027	0.000	0.000	0.000	0.000
387	A	1791	ILE	0	0.026	0.015	16.997	0.018	0.018	0.000	0.000	0.000	0.000
388	A	1792	ASP	-1	-0.737	-0.860	21.053	-0.414	-0.414	0.000	0.000	0.000	0.000
389	A	1793	ALA	0	-0.039	0.010	22.936	0.026	0.026	0.000	0.000	0.000	0.000
390	A	1794	CYS	0	-0.066	-0.031	22.135	0.028	0.028	0.000	0.000	0.000	0.000
391	A	1795	LEU	0	0.033	0.009	18.032	0.018	0.018	0.000	0.000	0.000	0.000
392	A	1796	SER	0	-0.049	-0.041	22.169	0.021	0.021	0.000	0.000	0.000	0.000
393	A	1797	VAL	0	-0.041	-0.009	25.781	0.020	0.020	0.000	0.000	0.000	0.000
394	A	1798	ILE	0	0.008	0.010	20.302	0.017	0.017	0.000	0.000	0.000	0.000
395	A	1799	ALA	0	0.036	0.009	23.966	0.016	0.016	0.000	0.000	0.000	0.000
396	A	1800	GLN	0	-0.072	-0.036	25.215	0.017	0.017	0.000	0.000	0.000	0.000
397	A	1801	ALA	0	0.017	0.002	26.580	0.016	0.016	0.000	0.000	0.000	0.000
398	A	1802	PHE	0	0.018	0.011	24.203	0.013	0.013	0.000	0.000	0.000	0.000
399	A	1803	ILE	0	0.024	0.010	26.957	0.014	0.014	0.000	0.000	0.000	0.000
400	A	1804	ASP	-1	-0.844	-0.897	30.048	-0.122	-0.122	0.000	0.000	0.000	0.000
401	A	1805	ALA	0	-0.001	-0.006	28.658	0.013	0.013	0.000	0.000	0.000	0.000
402	A	1806	CYS	0	-0.002	0.001	28.771	0.007	0.007	0.000	0.000	0.000	0.000
403	A	1807	SER	0	-0.048	-0.004	31.584	0.010	0.010	0.000	0.000	0.000	0.000
404	A	1808	ILE	0	0.020	0.020	35.145	0.002	0.002	0.000	0.000	0.000	0.000
405	A	1809	SER	0	-0.002	0.010	38.198	0.002	0.002	0.000	0.000	0.000	0.000
406	A	1820	ASN	0	0.005	-0.011	32.845	0.008	0.008	0.000	0.000	0.000	0.000
407	A	1821	LYS	1	0.880	0.903	32.762	0.128	0.128	0.000	0.000	0.000	0.000
408	A	1822	LEU	0	-0.009	-0.005	33.880	0.002	0.002	0.000	0.000	0.000	0.000
409	A	1823	LEU	0	-0.039	0.001	28.367	0.005	0.005	0.000	0.000	0.000	0.000
410	A	1824	TYR	0	0.081	0.012	24.210	-0.004	-0.004	0.000	0.000	0.000	0.000
411	A	1825	ALA	0	-0.013	0.006	30.690	0.004	0.004	0.000	0.000	0.000	0.000
412	A	1826	LYS	1	0.931	0.965	32.768	0.085	0.085	0.000	0.000	0.000	0.000
413	A	1827	GLU	-1	-0.802	-0.899	28.340	-0.105	-0.105	0.000	0.000	0.000	0.000
414	A	1828	ILE	0	0.000	0.007	30.154	0.001	0.001	0.000	0.000	0.000	0.000
415	A	1829	PRO	0	0.027	0.012	31.939	0.001	0.001	0.000	0.000	0.000	0.000
416	A	1830	GLU	-1	-0.795	-0.880	30.337	-0.055	-0.055	0.000	0.000	0.000	0.000
417	A	1831	TYR	0	-0.058	-0.038	25.128	-0.001	-0.001	0.000	0.000	0.000	0.000
418	A	1832	ARG	1	0.876	0.935	29.293	0.096	0.096	0.000	0.000	0.000	0.000
419	A	1833	LYS	1	0.843	0.905	32.425	0.059	0.059	0.000	0.000	0.000	0.000
420	A	1834	THR	0	-0.053	-0.037	26.268	0.011	0.011	0.000	0.000	0.000	0.000
421	A	1835	VAL	0	0.041	0.027	28.411	0.002	0.002	0.000	0.000	0.000	0.000
422	A	1836	GLN	0	-0.005	-0.006	30.036	0.003	0.003	0.000	0.000	0.000	0.000
423	A	1837	ARG	1	0.896	0.953	28.833	0.063	0.063	0.000	0.000	0.000	0.000
424	A	1838	TYR	0	-0.019	0.005	23.740	0.011	0.011	0.000	0.000	0.000	0.000
425	A	1839	TYR	0	0.009	-0.029	29.355	0.000	0.000	0.000	0.000	0.000	0.000
426	A	1840	LYS	1	0.855	0.907	32.183	0.033	0.033	0.000	0.000	0.000	0.000
427	A	1841	GLN	0	0.015	0.002	27.422	-0.004	-0.004	0.000	0.000	0.000	0.000
428	A	1842	ILE	0	-0.003	0.004	27.908	0.006	0.006	0.000	0.000	0.000	0.000
429	A	1843	GLN	0	0.006	0.005	31.351	-0.002	-0.002	0.000	0.000	0.000	0.000
430	A	1844	ASP	-1	-0.846	-0.897	33.861	-0.024	-0.024	0.000	0.000	0.000	0.000
431	A	1845	MET	0	-0.063	-0.004	29.180	0.003	0.003	0.000	0.000	0.000	0.000
432	A	1846	THR	0	0.035	0.006	33.132	-0.001	-0.001	0.000	0.000	0.000	0.000
433	A	1847	PRO	0	-0.015	-0.007	33.591	-0.003	-0.003	0.000	0.000	0.000	0.000
434	A	1848	LEU	0	-0.013	0.001	30.663	0.005	0.005	0.000	0.000	0.000	0.000
435	A	1849	SER	0	-0.041	-0.062	34.763	-0.005	-0.005	0.000	0.000	0.000	0.000
436	A	1850	GLU	-1	-0.753	-0.869	35.210	-0.047	-0.047	0.000	0.000	0.000	0.000
437	A	1851	GLN	0	-0.020	0.004	35.423	-0.001	-0.001	0.000	0.000	0.000	0.000
438	A	1852	GLU	-1	-0.811	-0.869	32.315	-0.007	-0.007	0.000	0.000	0.000	0.000
439	A	1853	MET	0	-0.007	0.011	28.517	-0.001	-0.001	0.000	0.000	0.000	0.000
440	A	1854	ASN	0	-0.029	-0.033	30.575	-0.009	-0.009	0.000	0.000	0.000	0.000
441	A	1855	ALA	0	0.003	0.010	31.406	-0.002	-0.002	0.000	0.000	0.000	0.000
442	A	1856	HIS	0	0.001	0.010	23.165	0.012	0.012	0.000	0.000	0.000	0.000
443	A	1857	LEU	0	-0.029	-0.024	26.722	-0.007	-0.007	0.000	0.000	0.000	0.000
444	A	1858	ALA	0	0.010	0.008	27.994	-0.007	-0.007	0.000	0.000	0.000	0.000
445	A	1859	GLU	-1	-0.792	-0.860	23.116	-0.008	-0.008	0.000	0.000	0.000	0.000
446	A	1860	GLU	-1	-0.816	-0.912	21.518	-0.090	-0.090	0.000	0.000	0.000	0.000
447	A	1861	SER	0	-0.086	-0.059	24.091	-0.011	-0.011	0.000	0.000	0.000	0.000
448	A	1862	ARG	1	0.828	0.881	22.402	0.005	0.005	0.000	0.000	0.000	0.000
449	A	1863	LYS	1	0.757	0.876	18.899	0.063	0.063	0.000	0.000	0.000	0.000
450	A	1864	TYR	0	-0.002	-0.004	17.536	-0.008	-0.008	0.000	0.000	0.000	0.000
451	A	1865	GLN	0	-0.069	-0.028	22.423	-0.005	-0.005	0.000	0.000	0.000	0.000
452	A	1866	ASN	0	0.006	0.002	24.222	0.001	0.001	0.000	0.000	0.000	0.000
453	A	1867	GLU	-1	-0.865	-0.943	18.509	-0.221	-0.221	0.000	0.000	0.000	0.000
454	A	1868	PHE	0	-0.019	-0.006	21.430	-0.025	-0.025	0.000	0.000	0.000	0.000
455	A	1869	ASN	0	-0.018	-0.003	25.399	0.026	0.026	0.000	0.000	0.000	0.000
456	A	1870	THR	0	0.023	-0.009	28.651	-0.004	-0.004	0.000	0.000	0.000	0.000
457	A	1871	ASN	0	0.039	0.029	31.165	0.004	0.004	0.000	0.000	0.000	0.000
458	A	1872	VAL	0	0.032	0.024	31.312	0.002	0.002	0.000	0.000	0.000	0.000
459	A	1873	ALA	0	0.011	0.007	30.821	0.000	0.000	0.000	0.000	0.000	0.000
460	A	1874	MET	0	-0.021	-0.006	32.842	0.002	0.002	0.000	0.000	0.000	0.000
461	A	1875	ALA	0	0.028	0.018	36.206	0.004	0.004	0.000	0.000	0.000	0.000
462	A	1876	GLU	-1	-0.831	-0.910	33.590	-0.118	-0.118	0.000	0.000	0.000	0.000
463	A	1877	ILE	0	-0.027	-0.017	34.827	0.003	0.003	0.000	0.000	0.000	0.000
464	A	1878	TYR	0	-0.016	-0.026	38.195	0.005	0.005	0.000	0.000	0.000	0.000
465	A	1879	LYS	1	0.815	0.900	37.042	0.116	0.116	0.000	0.000	0.000	0.000
466	A	1880	TYR	0	-0.055	-0.048	36.967	0.002	0.002	0.000	0.000	0.000	0.000
467	A	1881	ALA	0	0.001	-0.008	42.141	0.004	0.004	0.000	0.000	0.000	0.000
468	A	1882	LYS	1	0.798	0.882	44.417	0.074	0.074	0.000	0.000	0.000	0.000
469	A	1883	ARG	1	0.769	0.866	42.357	0.094	0.094	0.000	0.000	0.000	0.000
470	A	1884	TYR	0	-0.034	-0.046	44.269	0.000	0.000	0.000	0.000	0.000	0.000
471	A	1885	ARG	1	0.868	0.929	48.510	0.052	0.052	0.000	0.000	0.000	0.000
472	A	1886	PRO	0	0.018	-0.001	50.268	0.002	0.002	0.000	0.000	0.000	0.000
473	A	1887	GLN	0	0.049	0.017	50.306	0.003	0.003	0.000	0.000	0.000	0.000
474	A	1888	ILE	0	0.010	0.009	46.101	0.001	0.001	0.000	0.000	0.000	0.000
475	A	1889	MET	0	-0.034	0.001	49.832	0.001	0.001	0.000	0.000	0.000	0.000
476	A	1890	ALA	0	0.020	0.011	53.028	0.002	0.002	0.000	0.000	0.000	0.000
477	A	1891	ALA	0	-0.002	0.000	50.369	0.002	0.002	0.000	0.000	0.000	0.000
478	A	1892	LEU	0	-0.031	-0.022	48.295	0.002	0.002	0.000	0.000	0.000	0.000
479	A	1893	GLU	-1	-0.861	-0.920	52.246	-0.035	-0.035	0.000	0.000	0.000	0.000
480	A	1894	ALA	0	-0.023	0.008	54.947	0.002	0.002	0.000	0.000	0.000	0.000
481	A	1895	ASN	0	0.031	0.020	50.814	0.003	0.003	0.000	0.000	0.000	0.000
482	A	1896	PRO	0	0.050	0.022	54.094	0.001	0.001	0.000	0.000	0.000	0.000
483	A	1897	THR	0	-0.008	-0.008	51.369	0.003	0.003	0.000	0.000	0.000	0.000
484	A	1898	ALA	0	0.033	0.037	50.725	0.001	0.001	0.000	0.000	0.000	0.000
485	A	1899	ARG	1	0.837	0.908	52.304	0.036	0.036	0.000	0.000	0.000	0.000
486	A	1900	ARG	1	0.919	0.957	54.400	0.031	0.031	0.000	0.000	0.000	0.000
487	A	1901	THR	0	-0.043	-0.041	51.959	0.001	0.001	0.000	0.000	0.000	0.000
488	A	1902	GLN	0	-0.036	-0.019	52.994	-0.001	-0.001	0.000	0.000	0.000	0.000
489	A	1903	LEU	0	0.013	0.000	48.119	-0.001	-0.001	0.000	0.000	0.000	0.000
490	A	1904	GLN	0	0.099	0.049	50.704	-0.003	-0.003	0.000	0.000	0.000	0.000
491	A	1905	HIS	0	0.016	0.012	52.920	-0.002	-0.002	0.000	0.000	0.000	0.000
492	A	1906	LYS	1	0.917	0.954	49.430	0.035	0.035	0.000	0.000	0.000	0.000
493	A	1907	PHE	0	-0.002	-0.003	46.234	-0.002	-0.002	0.000	0.000	0.000	0.000
494	A	1908	GLU	-1	-0.819	-0.897	49.437	-0.044	-0.044	0.000	0.000	0.000	0.000
495	A	1909	GLN	0	-0.006	-0.002	50.525	-0.001	-0.001	0.000	0.000	0.000	0.000
496	A	1910	VAL	0	0.002	0.000	44.977	0.000	0.000	0.000	0.000	0.000	0.000
497	A	1911	VAL	0	-0.016	-0.012	47.470	-0.002	-0.002	0.000	0.000	0.000	0.000
498	A	1912	ALA	0	-0.022	0.000	48.813	-0.001	-0.001	0.000	0.000	0.000	0.000
499	A	1913	LEU	0	0.009	0.022	47.079	0.000	0.000	0.000	0.000	0.000	0.000
500	A	1914	MET	0	0.024	0.012	41.259	0.000	0.000	0.000	0.000	0.000	0.000
501	A	1915	GLU	-1	-0.776	-0.854	46.037	-0.067	-0.067	0.000	0.000	0.000	0.000
502	A	1916	ASN	0	-0.047	-0.031	48.380	0.001	0.001	0.000	0.000	0.000	0.000
503	A	1917	ASN	0	0.062	0.020	44.480	0.002	0.002	0.000	0.000	0.000	0.000
504	A	1918	ILE	0	-0.028	-0.025	43.190	-0.003	-0.003	0.000	0.000	0.000	0.000
505	A	1919	TYR	0	-0.042	-0.028	45.371	-0.001	-0.001	0.000	0.000	0.000	0.000
506	A	1920	GLU	-1	-0.845	-0.914	46.825	-0.044	-0.044	0.000	0.000	0.000	0.000
507	A	1922	TYR	0	-0.031	-0.021	38.982	-0.005	-0.005	0.000	0.000	0.000	0.000
508	A	1923	SER	0	-0.044	0.007	44.976	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1345:GLY)