FMO DATABASE

FMODB ID: 171QZ

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	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	568
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-12510860.962947
FMO2-HF: Nuclear repulsion	12278815.304725
FMO2-HF: Total energy	-232045.658223
FMO2-MP2: Total energy	-232713.754018

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.
-24.258	-32.483	34.03	-12.301	-13.503	0.009

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 : 0.082 / q_NPA : 0.087

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	-0.030	-0.052	2.124	-8.228	-22.196	31.146	-9.794	-7.383	0.037
4	A	1329	HIS	1	0.873	0.933	2.551	-3.449	-2.414	0.407	0.403	-1.845	0.000
5	A	1330	PRO	0	0.029	0.036	2.349	-10.522	-7.032	2.303	-2.797	-2.996	-0.029
6	A	1331	PRO	0	-0.011	-0.017	2.820	0.624	1.171	0.171	-0.049	-0.669	0.001
7	A	1332	ILE	0	0.013	0.024	5.482	0.127	0.127	0.000	0.000	0.000	0.000
8	A	1333	PRO	0	0.033	0.019	8.938	0.109	0.109	0.000	0.000	0.000	0.000
9	A	1334	ILE	0	-0.014	-0.024	11.835	-0.001	-0.001	0.000	0.000	0.000	0.000
10	A	1335	THR	0	-0.051	-0.034	15.112	0.023	0.023	0.000	0.000	0.000	0.000
11	A	1336	ASP	-1	-0.832	-0.909	13.200	-0.164	-0.164	0.000	0.000	0.000	0.000
12	A	1337	MET	0	-0.089	-0.045	13.491	-0.028	-0.028	0.000	0.000	0.000	0.000
13	A	1338	ALA	0	0.036	0.013	14.483	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	1339	GLU	-1	-0.782	-0.883	14.438	-0.159	-0.159	0.000	0.000	0.000	0.000
15	A	1340	HIS	0	0.013	0.009	9.737	0.037	0.037	0.000	0.000	0.000	0.000
16	A	1341	MET	0	-0.036	-0.005	14.162	0.005	0.005	0.000	0.000	0.000	0.000
17	A	1342	GLU	-1	-0.856	-0.918	16.304	-0.083	-0.083	0.000	0.000	0.000	0.000
18	A	1343	ARG	1	0.777	0.859	11.853	0.187	0.187	0.000	0.000	0.000	0.000
19	A	1344	LEU	0	-0.087	-0.031	11.723	0.022	0.022	0.000	0.000	0.000	0.000
20	A	1345	LYS	1	0.844	0.907	15.873	0.125	0.125	0.000	0.000	0.000	0.000
21	A	1346	ALA	0	-0.033	-0.004	19.373	0.012	0.012	0.000	0.000	0.000	0.000
22	A	1347	ASN	0	-0.077	-0.051	20.312	0.006	0.006	0.000	0.000	0.000	0.000
23	A	1348	ASP	-1	-0.871	-0.931	22.102	-0.051	-0.051	0.000	0.000	0.000	0.000
24	A	1349	SER	0	0.004	0.004	19.261	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	1350	LEU	0	0.014	0.034	18.168	-0.013	-0.013	0.000	0.000	0.000	0.000
26	A	1351	LYS	1	0.865	0.919	14.564	-0.060	-0.060	0.000	0.000	0.000	0.000
27	A	1352	LEU	0	0.007	0.008	13.648	-0.014	-0.014	0.000	0.000	0.000	0.000
28	A	1353	SER	0	-0.005	-0.018	14.105	-0.034	-0.034	0.000	0.000	0.000	0.000
29	A	1354	GLN	0	0.039	0.011	13.247	0.006	0.006	0.000	0.000	0.000	0.000
30	A	1355	GLU	-1	-0.832	-0.888	8.700	-0.488	-0.488	0.000	0.000	0.000	0.000
31	A	1356	TYR	0	-0.046	-0.058	10.180	-0.112	-0.112	0.000	0.000	0.000	0.000
32	A	1357	GLU	-1	-0.933	-0.973	12.327	-0.213	-0.213	0.000	0.000	0.000	0.000
33	A	1358	SER	0	-0.059	-0.018	7.443	0.068	0.068	0.000	0.000	0.000	0.000
34	A	1359	ILE	0	-0.073	-0.014	7.256	-0.249	-0.249	0.000	0.000	0.000	0.000
35	A	1360	ASP	-1	-0.834	-0.923	7.465	-0.746	-0.746	0.000	0.000	0.000	0.000
36	A	1361	PRO	0	-0.058	-0.030	6.661	-0.441	-0.441	0.000	0.000	0.000	0.000
37	A	1362	GLY	0	-0.004	0.013	7.906	-0.129	-0.129	0.000	0.000	0.000	0.000
38	A	1363	GLN	0	-0.085	-0.057	8.772	0.139	0.139	0.000	0.000	0.000	0.000
39	A	1364	GLN	0	-0.022	-0.008	12.152	0.014	0.014	0.000	0.000	0.000	0.000
40	A	1365	PHE	0	-0.014	-0.007	12.971	0.013	0.013	0.000	0.000	0.000	0.000
41	A	1366	THR	0	-0.013	-0.016	18.479	0.009	0.009	0.000	0.000	0.000	0.000
42	A	1367	TRP	0	0.041	0.005	19.408	-0.014	-0.014	0.000	0.000	0.000	0.000
43	A	1368	GLU	-1	-0.800	-0.907	24.517	-0.128	-0.128	0.000	0.000	0.000	0.000
44	A	1369	HIS	0	-0.072	-0.046	27.333	0.017	0.017	0.000	0.000	0.000	0.000
45	A	1370	SER	0	0.039	0.026	26.566	0.005	0.005	0.000	0.000	0.000	0.000
46	A	1371	ASN	0	-0.050	-0.014	28.374	0.009	0.009	0.000	0.000	0.000	0.000
47	A	1372	LEU	0	0.020	0.020	30.231	0.007	0.007	0.000	0.000	0.000	0.000
48	A	1373	GLU	-1	-0.879	-0.949	33.511	-0.070	-0.070	0.000	0.000	0.000	0.000
49	A	1374	ALA	0	-0.016	-0.017	36.624	0.000	0.000	0.000	0.000	0.000	0.000
50	A	1375	ASN	0	-0.013	-0.022	32.300	0.006	0.006	0.000	0.000	0.000	0.000
51	A	1376	LYS	1	0.851	0.945	32.625	0.087	0.087	0.000	0.000	0.000	0.000
52	A	1377	PRO	0	0.022	0.007	33.618	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	1378	LYS	1	0.816	0.907	33.076	0.069	0.069	0.000	0.000	0.000	0.000
54	A	1379	ASN	0	-0.033	0.005	29.137	-0.011	-0.011	0.000	0.000	0.000	0.000
55	A	1380	ARG	1	0.741	0.853	30.806	0.083	0.083	0.000	0.000	0.000	0.000
56	A	1381	TYR	0	-0.016	-0.025	28.172	0.006	0.006	0.000	0.000	0.000	0.000
57	A	1382	ALA	0	0.040	0.021	28.488	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	1383	ASN	0	0.012	0.012	24.945	0.006	0.006	0.000	0.000	0.000	0.000
59	A	1384	VAL	0	-0.075	-0.028	23.128	-0.018	-0.018	0.000	0.000	0.000	0.000
60	A	1385	ILE	0	0.021	0.042	21.405	0.014	0.014	0.000	0.000	0.000	0.000
61	A	1386	ALA	0	0.017	-0.005	22.794	-0.010	-0.010	0.000	0.000	0.000	0.000
62	A	1387	TYR	0	-0.031	-0.020	15.512	0.028	0.028	0.000	0.000	0.000	0.000
63	A	1388	ASP	-1	-0.736	-0.855	21.603	-0.123	-0.123	0.000	0.000	0.000	0.000
64	A	1389	HIS	0	-0.057	-0.026	16.107	0.043	0.043	0.000	0.000	0.000	0.000
65	A	1390	SER	0	-0.011	-0.023	18.487	0.012	0.012	0.000	0.000	0.000	0.000
66	A	1391	ARG	1	0.766	0.883	20.637	0.101	0.101	0.000	0.000	0.000	0.000
67	A	1392	VAL	0	-0.010	-0.010	23.888	0.010	0.010	0.000	0.000	0.000	0.000
68	A	1393	ILE	0	-0.037	-0.012	26.442	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	1394	LEU	0	-0.058	-0.020	29.342	0.006	0.006	0.000	0.000	0.000	0.000
70	A	1395	GLN	0	-0.018	-0.025	32.813	0.002	0.002	0.000	0.000	0.000	0.000
71	A	1396	PRO	0	0.011	0.021	35.525	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	1397	LEU	0	0.011	-0.002	37.634	0.004	0.004	0.000	0.000	0.000	0.000
73	A	1398	GLU	-1	-0.918	-0.963	41.026	-0.031	-0.031	0.000	0.000	0.000	0.000
74	A	1399	GLY	0	0.000	0.000	42.983	0.001	0.001	0.000	0.000	0.000	0.000
75	A	1400	ILE	0	-0.044	-0.018	40.502	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	1401	MET	0	0.015	0.018	38.409	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	1402	GLY	0	0.050	0.024	35.078	0.000	0.000	0.000	0.000	0.000	0.000
78	A	1403	SER	0	-0.014	-0.012	35.378	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	1404	ASP	-1	-0.817	-0.896	32.234	-0.070	-0.070	0.000	0.000	0.000	0.000
80	A	1405	TYR	0	-0.025	-0.019	27.570	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	1406	ILE	0	0.054	0.018	29.082	0.005	0.005	0.000	0.000	0.000	0.000
82	A	1407	ASN	0	-0.007	0.003	26.254	-0.012	-0.012	0.000	0.000	0.000	0.000
83	A	1408	ALA	0	-0.001	0.002	25.182	0.000	0.000	0.000	0.000	0.000	0.000
84	A	1409	ASN	0	0.002	0.008	20.325	0.000	0.000	0.000	0.000	0.000	0.000
85	A	1410	TYR	0	-0.008	-0.015	20.513	0.005	0.005	0.000	0.000	0.000	0.000
86	A	1411	VAL	0	-0.025	-0.018	15.733	-0.028	-0.028	0.000	0.000	0.000	0.000
87	A	1412	ASP	-1	-0.780	-0.864	13.574	-0.024	-0.024	0.000	0.000	0.000	0.000
88	A	1413	GLY	0	0.016	0.013	14.979	-0.038	-0.038	0.000	0.000	0.000	0.000
89	A	1414	TYR	0	-0.031	-0.012	10.379	0.051	0.051	0.000	0.000	0.000	0.000
90	A	1415	ARG	1	0.849	0.913	10.628	-0.486	-0.486	0.000	0.000	0.000	0.000
91	A	1416	ARG	1	0.836	0.927	14.659	-0.091	-0.091	0.000	0.000	0.000	0.000
92	A	1417	GLN	0	0.047	0.014	15.886	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	1418	ASN	0	-0.017	-0.019	17.581	-0.017	-0.017	0.000	0.000	0.000	0.000
94	A	1419	ALA	0	0.010	0.015	18.723	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	1420	TYR	0	-0.065	-0.065	17.127	0.003	0.003	0.000	0.000	0.000	0.000
96	A	1421	ILE	0	0.008	-0.001	21.221	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	1422	ALA	0	-0.008	0.019	20.612	0.005	0.005	0.000	0.000	0.000	0.000
98	A	1423	THR	0	-0.030	-0.050	22.670	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	1424	GLN	0	-0.003	0.002	25.887	-0.008	-0.008	0.000	0.000	0.000	0.000
100	A	1425	GLY	0	0.022	-0.002	28.087	0.006	0.006	0.000	0.000	0.000	0.000
101	A	1426	PRO	0	0.020	0.009	31.173	0.000	0.000	0.000	0.000	0.000	0.000
102	A	1427	LEU	0	0.043	0.028	33.744	0.002	0.002	0.000	0.000	0.000	0.000
103	A	1428	PRO	0	0.052	0.026	36.301	0.001	0.001	0.000	0.000	0.000	0.000
104	A	1429	GLU	-1	-0.900	-0.954	38.436	-0.056	-0.056	0.000	0.000	0.000	0.000
105	A	1430	THR	0	-0.090	-0.058	34.134	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	1431	PHE	0	0.007	0.019	36.007	0.000	0.000	0.000	0.000	0.000	0.000
107	A	1432	GLY	0	0.029	0.006	37.633	0.001	0.001	0.000	0.000	0.000	0.000
108	A	1433	ASP	-1	-0.784	-0.894	34.484	-0.056	-0.056	0.000	0.000	0.000	0.000
109	A	1434	PHE	0	0.005	0.004	30.200	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	1435	TRP	0	-0.003	-0.022	33.453	0.001	0.001	0.000	0.000	0.000	0.000
111	A	1436	ARG	1	0.767	0.863	35.867	0.053	0.053	0.000	0.000	0.000	0.000
112	A	1437	MET	0	0.000	0.016	28.574	0.001	0.001	0.000	0.000	0.000	0.000
113	A	1438	VAL	0	0.009	0.004	31.533	0.003	0.003	0.000	0.000	0.000	0.000
114	A	1439	TRP	0	-0.012	-0.002	32.582	0.003	0.003	0.000	0.000	0.000	0.000
115	A	1440	GLU	-1	-0.817	-0.918	33.544	-0.038	-0.038	0.000	0.000	0.000	0.000
116	A	1441	GLN	0	0.010	0.020	28.068	0.004	0.004	0.000	0.000	0.000	0.000
117	A	1442	ARG	1	0.910	0.958	29.485	0.026	0.026	0.000	0.000	0.000	0.000
118	A	1443	SER	0	-0.022	0.007	28.113	0.003	0.003	0.000	0.000	0.000	0.000
119	A	1444	ALA	0	0.036	0.019	30.348	0.000	0.000	0.000	0.000	0.000	0.000
120	A	1445	THR	0	-0.044	-0.046	28.398	0.001	0.001	0.000	0.000	0.000	0.000
121	A	1446	VAL	0	-0.021	-0.005	29.137	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	1447	VAL	0	-0.003	-0.006	25.881	0.003	0.003	0.000	0.000	0.000	0.000
123	A	1448	MET	0	-0.032	0.004	28.251	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	1449	MET	0	-0.045	-0.018	24.185	0.007	0.007	0.000	0.000	0.000	0.000
125	A	1450	THR	0	-0.013	-0.037	28.204	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	1451	ARG	1	0.916	0.959	31.327	0.070	0.070	0.000	0.000	0.000	0.000
127	A	1452	LEU	0	0.022	0.024	34.515	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	1453	GLU	-1	-0.871	-0.935	36.891	-0.058	-0.058	0.000	0.000	0.000	0.000
129	A	1454	GLU	-1	-0.747	-0.847	32.361	-0.085	-0.085	0.000	0.000	0.000	0.000
130	A	1455	LYS	1	0.896	0.938	36.562	0.062	0.062	0.000	0.000	0.000	0.000
131	A	1456	SER	0	-0.023	0.003	38.403	0.001	0.001	0.000	0.000	0.000	0.000
132	A	1457	ARG	1	0.863	0.930	31.799	0.087	0.087	0.000	0.000	0.000	0.000
133	A	1458	ILE	0	0.042	0.020	36.624	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	1459	LYS	1	0.781	0.893	31.130	0.082	0.082	0.000	0.000	0.000	0.000
135	A	1460	CYS	0	-0.024	0.004	32.667	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	1461	ASP	-1	-0.761	-0.848	34.690	-0.061	-0.061	0.000	0.000	0.000	0.000
137	A	1462	GLN	0	-0.050	-0.046	37.252	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	1463	TYR	0	-0.002	-0.016	32.554	0.004	0.004	0.000	0.000	0.000	0.000
139	A	1464	TRP	0	0.048	0.007	35.945	0.000	0.000	0.000	0.000	0.000	0.000
140	A	1465	PRO	0	0.050	0.053	40.862	0.000	0.000	0.000	0.000	0.000	0.000
141	A	1466	ASN	0	0.014	-0.002	44.139	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	1467	ARG	1	0.936	0.951	46.313	0.030	0.030	0.000	0.000	0.000	0.000
143	A	1468	GLY	0	0.033	0.034	47.805	0.000	0.000	0.000	0.000	0.000	0.000
144	A	1469	THR	0	-0.008	-0.007	46.519	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	1470	GLU	-1	-0.835	-0.864	45.066	-0.036	-0.036	0.000	0.000	0.000	0.000
146	A	1471	THR	0	-0.051	-0.038	44.848	0.001	0.001	0.000	0.000	0.000	0.000
147	A	1472	TYR	0	-0.003	-0.021	40.789	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	1473	GLY	0	0.019	0.007	41.763	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	1474	PHE	0	-0.008	-0.008	41.610	0.002	0.002	0.000	0.000	0.000	0.000
150	A	1475	ILE	0	-0.005	-0.005	38.711	0.002	0.002	0.000	0.000	0.000	0.000
151	A	1476	GLN	0	0.005	0.002	42.164	0.000	0.000	0.000	0.000	0.000	0.000
152	A	1477	VAL	0	0.033	0.000	40.152	0.000	0.000	0.000	0.000	0.000	0.000
153	A	1478	THR	0	-0.049	-0.039	42.798	0.000	0.000	0.000	0.000	0.000	0.000
154	A	1479	LEU	0	-0.008	0.005	41.630	0.000	0.000	0.000	0.000	0.000	0.000
155	A	1480	LEU	0	-0.070	-0.046	42.728	0.002	0.002	0.000	0.000	0.000	0.000
156	A	1481	ASP	-1	-0.810	-0.894	41.524	-0.027	-0.027	0.000	0.000	0.000	0.000
157	A	1482	THR	0	-0.067	-0.039	41.183	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	1483	MET	0	0.039	0.066	39.490	0.001	0.001	0.000	0.000	0.000	0.000
159	A	1484	GLU	-1	-0.785	-0.900	39.073	-0.043	-0.043	0.000	0.000	0.000	0.000
160	A	1485	LEU	0	-0.054	-0.028	36.931	0.003	0.003	0.000	0.000	0.000	0.000
161	A	1486	ALA	0	-0.037	-0.005	38.311	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	1487	THR	0	0.013	-0.008	33.333	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	1488	PHE	0	0.003	-0.008	32.594	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	1489	CYS	0	-0.086	-0.029	34.652	0.004	0.004	0.000	0.000	0.000	0.000
165	A	1490	VAL	0	-0.015	0.000	34.327	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	1491	ARG	1	0.862	0.928	36.495	0.048	0.048	0.000	0.000	0.000	0.000
167	A	1492	THR	0	-0.036	-0.034	37.299	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	1493	PHE	0	0.040	0.005	37.575	0.001	0.001	0.000	0.000	0.000	0.000
169	A	1494	SER	0	-0.002	0.011	39.920	0.002	0.002	0.000	0.000	0.000	0.000
170	A	1495	LEU	0	0.026	0.016	37.150	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	1496	HIS	0	-0.048	-0.034	41.269	0.002	0.002	0.000	0.000	0.000	0.000
172	A	1497	LYS	1	0.905	0.969	38.207	0.032	0.032	0.000	0.000	0.000	0.000
173	A	1498	ASN	0	-0.012	-0.009	43.399	0.001	0.001	0.000	0.000	0.000	0.000
174	A	1499	GLY	0	0.024	0.021	46.558	0.000	0.000	0.000	0.000	0.000	0.000
175	A	1500	SER	0	-0.021	-0.007	43.167	0.002	0.002	0.000	0.000	0.000	0.000
176	A	1501	SER	0	0.021	-0.007	46.209	0.000	0.000	0.000	0.000	0.000	0.000
177	A	1502	GLU	-1	-0.876	-0.900	39.140	-0.019	-0.019	0.000	0.000	0.000	0.000
178	A	1503	LYS	1	0.892	0.930	42.876	0.019	0.019	0.000	0.000	0.000	0.000
179	A	1504	ARG	1	0.791	0.877	35.403	0.026	0.026	0.000	0.000	0.000	0.000
180	A	1505	GLU	-1	-0.851	-0.903	38.307	-0.023	-0.023	0.000	0.000	0.000	0.000
181	A	1506	VAL	0	-0.031	-0.015	33.673	0.000	0.000	0.000	0.000	0.000	0.000
182	A	1507	ARG	1	0.837	0.909	33.885	0.026	0.026	0.000	0.000	0.000	0.000
183	A	1508	HIS	0	-0.012	-0.007	32.918	0.000	0.000	0.000	0.000	0.000	0.000
184	A	1509	PHE	0	0.042	0.011	30.322	0.003	0.003	0.000	0.000	0.000	0.000
185	A	1510	GLN	0	0.028	0.008	30.859	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	1511	PHE	0	0.003	0.002	28.711	0.002	0.002	0.000	0.000	0.000	0.000
187	A	1512	THR	0	-0.018	-0.025	31.252	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	1513	ALA	0	0.022	0.017	32.170	0.000	0.000	0.000	0.000	0.000	0.000
189	A	1514	TRP	0	-0.055	-0.039	22.777	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	1515	PRO	0	0.014	0.023	29.129	0.004	0.004	0.000	0.000	0.000	0.000
191	A	1516	ASP	-1	-0.771	-0.874	30.678	-0.073	-0.073	0.000	0.000	0.000	0.000
192	A	1517	HIS	0	-0.048	-0.029	30.321	0.002	0.002	0.000	0.000	0.000	0.000
193	A	1518	GLY	0	0.080	0.053	26.622	0.004	0.004	0.000	0.000	0.000	0.000
194	A	1519	VAL	0	-0.010	-0.001	22.795	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	1520	PRO	0	0.007	-0.009	25.596	0.008	0.008	0.000	0.000	0.000	0.000
196	A	1521	GLU	-1	-0.827	-0.856	26.626	-0.067	-0.067	0.000	0.000	0.000	0.000
197	A	1522	TYR	0	0.001	-0.030	27.024	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	1523	PRO	0	0.002	0.012	23.420	0.001	0.001	0.000	0.000	0.000	0.000
199	A	1524	THR	0	-0.004	-0.030	25.514	0.002	0.002	0.000	0.000	0.000	0.000
200	A	1525	PRO	0	0.029	0.009	27.872	0.003	0.003	0.000	0.000	0.000	0.000
201	A	1526	PHE	0	0.008	0.011	22.040	0.002	0.002	0.000	0.000	0.000	0.000
202	A	1527	LEU	0	0.014	0.006	21.854	0.002	0.002	0.000	0.000	0.000	0.000
203	A	1528	ALA	0	-0.052	-0.015	25.617	0.006	0.006	0.000	0.000	0.000	0.000
204	A	1529	PHE	0	0.017	0.015	27.057	0.003	0.003	0.000	0.000	0.000	0.000
205	A	1530	LEU	0	0.004	0.004	21.412	0.004	0.004	0.000	0.000	0.000	0.000
206	A	1531	ARG	1	0.890	0.925	25.749	0.057	0.057	0.000	0.000	0.000	0.000
207	A	1532	ARG	1	0.863	0.918	27.372	0.039	0.039	0.000	0.000	0.000	0.000
208	A	1533	VAL	0	-0.014	-0.011	26.877	0.003	0.003	0.000	0.000	0.000	0.000
209	A	1534	LYS	1	0.746	0.829	21.567	0.040	0.040	0.000	0.000	0.000	0.000
210	A	1535	THR	0	-0.035	-0.021	27.051	0.006	0.006	0.000	0.000	0.000	0.000
211	A	1536	CYS	0	-0.047	-0.009	30.214	0.004	0.004	0.000	0.000	0.000	0.000
212	A	1537	ASN	0	0.011	0.040	27.231	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	1538	PRO	0	0.007	0.004	29.722	0.004	0.004	0.000	0.000	0.000	0.000
214	A	1539	PRO	0	-0.046	-0.049	27.971	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	1540	ASP	-1	-0.957	-0.958	27.806	0.010	0.010	0.000	0.000	0.000	0.000
216	A	1541	ALA	0	-0.015	-0.009	28.640	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	1542	GLY	0	0.001	0.012	27.688	0.003	0.003	0.000	0.000	0.000	0.000
218	A	1543	PRO	0	-0.014	-0.009	23.398	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	1544	ILE	0	0.008	0.019	23.675	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	1545	VAL	0	0.010	0.013	24.422	-0.010	-0.010	0.000	0.000	0.000	0.000
221	A	1546	VAL	0	-0.033	-0.021	22.718	0.003	0.003	0.000	0.000	0.000	0.000
222	A	1547	HIS	0	0.049	0.042	25.001	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	1548	CYM	-1	-0.835	-0.795	25.397	-0.133	-0.133	0.000	0.000	0.000	0.000
224	A	1549	SER	0	-0.019	-0.023	27.631	0.008	0.008	0.000	0.000	0.000	0.000
225	A	1550	ALA	0	0.011	-0.027	25.424	0.004	0.004	0.000	0.000	0.000	0.000
226	A	1551	GLY	0	0.080	0.021	24.124	-0.006	-0.006	0.000	0.000	0.000	0.000
227	A	1552	VAL	0	-0.008	-0.023	20.078	-0.010	-0.010	0.000	0.000	0.000	0.000
228	A	1553	GLY	0	0.055	0.028	19.671	-0.019	-0.019	0.000	0.000	0.000	0.000
229	A	1554	ARG	1	0.789	0.864	20.944	0.090	0.090	0.000	0.000	0.000	0.000
230	A	1555	THR	0	0.024	-0.045	21.261	0.006	0.006	0.000	0.000	0.000	0.000
231	A	1556	GLY	0	0.040	0.022	18.216	0.001	0.001	0.000	0.000	0.000	0.000
232	A	1557	CYS	0	-0.046	-0.031	17.588	-0.009	-0.009	0.000	0.000	0.000	0.000
233	A	1558	PHE	0	0.012	-0.002	18.825	0.001	0.001	0.000	0.000	0.000	0.000
234	A	1559	ILE	0	0.022	0.014	15.744	0.009	0.009	0.000	0.000	0.000	0.000
235	A	1560	VAL	0	0.034	0.013	12.385	0.012	0.012	0.000	0.000	0.000	0.000
236	A	1561	ILE	0	-0.017	0.014	15.065	0.010	0.010	0.000	0.000	0.000	0.000
237	A	1562	ASP	-1	-0.725	-0.828	17.335	-0.037	-0.037	0.000	0.000	0.000	0.000
238	A	1563	ALA	0	0.007	0.007	13.841	0.025	0.025	0.000	0.000	0.000	0.000
239	A	1564	MET	0	-0.024	0.004	10.241	0.018	0.018	0.000	0.000	0.000	0.000
240	A	1565	LEU	0	0.025	0.014	14.037	0.019	0.019	0.000	0.000	0.000	0.000
241	A	1566	GLU	-1	-0.810	-0.897	16.696	0.022	0.022	0.000	0.000	0.000	0.000
242	A	1567	ARG	1	0.790	0.880	6.112	-0.556	-0.556	0.000	0.000	0.000	0.000
243	A	1568	ILE	0	0.050	0.023	13.949	0.025	0.025	0.000	0.000	0.000	0.000
244	A	1569	LYS	1	0.844	0.920	15.499	0.011	0.011	0.000	0.000	0.000	0.000
245	A	1570	THR	0	-0.016	-0.011	14.644	0.004	0.004	0.000	0.000	0.000	0.000
246	A	1571	GLU	-1	-0.795	-0.869	8.995	0.476	0.476	0.000	0.000	0.000	0.000
247	A	1572	LYS	1	0.851	0.933	12.788	-0.031	-0.031	0.000	0.000	0.000	0.000
248	A	1573	THR	0	0.001	-0.002	8.908	-0.039	-0.039	0.000	0.000	0.000	0.000
249	A	1574	VAL	0	0.023	-0.001	9.949	0.073	0.073	0.000	0.000	0.000	0.000
250	A	1575	ASP	-1	-0.834	-0.931	5.002	-0.652	-0.524	-0.001	-0.002	-0.125	0.000
251	A	1576	VAL	0	0.016	0.004	7.558	0.060	0.060	0.000	0.000	0.000	0.000
252	A	1577	TYR	0	0.016	0.006	3.508	-0.235	0.214	0.006	-0.048	-0.407	0.000
253	A	1578	GLY	0	0.047	0.039	4.744	-0.265	-0.187	-0.001	-0.014	-0.063	0.000
254	A	1579	HIS	0	-0.045	-0.035	5.323	0.159	0.175	-0.001	0.000	-0.015	0.000
255	A	1580	VAL	0	0.037	0.000	8.910	0.041	0.041	0.000	0.000	0.000	0.000
256	A	1581	THR	0	-0.004	-0.012	5.475	0.064	0.064	0.000	0.000	0.000	0.000
257	A	1582	LEU	0	-0.031	-0.002	8.210	0.038	0.038	0.000	0.000	0.000	0.000
258	A	1583	MET	0	-0.010	0.008	9.695	0.057	0.057	0.000	0.000	0.000	0.000
259	A	1584	ARG	1	0.852	0.930	11.006	0.544	0.544	0.000	0.000	0.000	0.000
260	A	1585	SER	0	-0.040	-0.019	10.928	0.049	0.049	0.000	0.000	0.000	0.000
261	A	1586	GLN	0	-0.009	-0.011	12.886	0.069	0.069	0.000	0.000	0.000	0.000
262	A	1587	ARG	1	0.810	0.885	15.819	0.215	0.215	0.000	0.000	0.000	0.000
263	A	1588	ASN	0	0.051	0.030	16.370	-0.030	-0.030	0.000	0.000	0.000	0.000
264	A	1589	TYR	0	-0.033	-0.050	17.391	0.015	0.015	0.000	0.000	0.000	0.000
265	A	1590	MET	0	-0.029	0.025	14.935	0.029	0.029	0.000	0.000	0.000	0.000
266	A	1591	VAL	0	0.015	0.016	14.996	-0.045	-0.045	0.000	0.000	0.000	0.000
267	A	1592	GLN	0	0.029	0.032	16.629	-0.016	-0.016	0.000	0.000	0.000	0.000
268	A	1593	THR	0	-0.052	-0.058	19.392	0.007	0.007	0.000	0.000	0.000	0.000
269	A	1594	GLU	-1	-0.741	-0.861	16.963	-0.176	-0.176	0.000	0.000	0.000	0.000
270	A	1595	ASP	-1	-0.816	-0.882	18.472	-0.148	-0.148	0.000	0.000	0.000	0.000
271	A	1596	GLN	0	-0.016	-0.011	19.440	-0.013	-0.013	0.000	0.000	0.000	0.000
272	A	1597	TYR	0	-0.003	-0.029	9.932	-0.042	-0.042	0.000	0.000	0.000	0.000
273	A	1598	GLY	0	0.034	0.028	15.693	-0.019	-0.019	0.000	0.000	0.000	0.000
274	A	1599	PHE	0	0.011	-0.002	17.775	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	1600	ILE	0	-0.012	-0.016	14.812	0.009	0.009	0.000	0.000	0.000	0.000
276	A	1601	HIS	1	0.777	0.873	11.385	0.372	0.372	0.000	0.000	0.000	0.000
277	A	1602	GLU	-1	-0.765	-0.905	15.870	-0.122	-0.122	0.000	0.000	0.000	0.000
278	A	1603	ALA	0	0.000	-0.010	19.518	0.015	0.015	0.000	0.000	0.000	0.000
279	A	1604	LEU	0	-0.038	-0.018	13.993	0.014	0.014	0.000	0.000	0.000	0.000
280	A	1605	LEU	0	-0.002	0.002	17.678	0.010	0.010	0.000	0.000	0.000	0.000
281	A	1606	GLU	-1	-0.738	-0.836	18.683	-0.061	-0.061	0.000	0.000	0.000	0.000
282	A	1607	ALA	0	-0.003	-0.012	19.753	0.012	0.012	0.000	0.000	0.000	0.000
283	A	1608	VAL	0	-0.070	-0.037	16.485	0.011	0.011	0.000	0.000	0.000	0.000
284	A	1609	GLY	0	0.001	0.018	19.940	0.008	0.008	0.000	0.000	0.000	0.000
285	A	1610	CYS	0	-0.098	-0.038	23.334	0.010	0.010	0.000	0.000	0.000	0.000
286	A	1611	GLY	0	0.034	0.010	24.641	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	1612	ASN	0	-0.084	-0.050	25.502	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	1613	THR	0	-0.010	-0.030	28.170	0.001	0.001	0.000	0.000	0.000	0.000
289	A	1614	GLU	-1	-0.848	-0.894	31.425	-0.027	-0.027	0.000	0.000	0.000	0.000
290	A	1615	VAL	0	-0.024	-0.009	33.370	0.003	0.003	0.000	0.000	0.000	0.000
291	A	1616	PRO	0	0.037	0.020	36.041	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	1617	ALA	0	0.096	0.032	38.706	0.001	0.001	0.000	0.000	0.000	0.000
293	A	1618	ARG	1	0.920	0.956	42.274	0.004	0.004	0.000	0.000	0.000	0.000
294	A	1619	SER	0	-0.034	-0.021	39.359	0.002	0.002	0.000	0.000	0.000	0.000
295	A	1620	LEU	0	0.018	0.024	40.725	0.000	0.000	0.000	0.000	0.000	0.000
296	A	1621	TYR	0	0.016	0.000	41.746	0.000	0.000	0.000	0.000	0.000	0.000
297	A	1622	THR	0	-0.002	-0.013	40.789	0.000	0.000	0.000	0.000	0.000	0.000
298	A	1623	TYR	0	-0.028	-0.014	34.101	0.001	0.001	0.000	0.000	0.000	0.000
299	A	1624	ILE	0	0.030	0.017	39.524	0.000	0.000	0.000	0.000	0.000	0.000
300	A	1625	GLN	0	-0.002	0.006	42.201	0.000	0.000	0.000	0.000	0.000	0.000
301	A	1626	LYS	1	0.820	0.908	37.289	0.001	0.001	0.000	0.000	0.000	0.000
302	A	1627	LEU	0	0.000	-0.002	36.250	0.000	0.000	0.000	0.000	0.000	0.000
303	A	1628	ALA	0	-0.016	-0.008	39.732	0.000	0.000	0.000	0.000	0.000	0.000
304	A	1629	GLN	0	-0.051	-0.018	40.878	0.002	0.002	0.000	0.000	0.000	0.000
305	A	1630	VAL	0	0.016	0.008	40.036	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	1631	GLU	-1	-0.823	-0.900	35.625	0.002	0.002	0.000	0.000	0.000	0.000
307	A	1632	PRO	0	-0.030	-0.032	38.506	0.000	0.000	0.000	0.000	0.000	0.000
308	A	1633	GLY	0	-0.007	0.004	36.505	0.001	0.001	0.000	0.000	0.000	0.000
309	A	1634	GLU	-1	-0.966	-0.971	33.219	-0.008	-0.008	0.000	0.000	0.000	0.000
310	A	1635	HIS	0	-0.020	-0.017	36.829	0.001	0.001	0.000	0.000	0.000	0.000
311	A	1636	VAL	0	-0.027	-0.007	37.919	0.000	0.000	0.000	0.000	0.000	0.000
312	A	1637	THR	0	0.027	0.013	39.071	0.000	0.000	0.000	0.000	0.000	0.000
313	A	1638	GLY	0	0.060	0.029	36.670	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	1639	MET	0	-0.034	-0.008	36.643	-0.003	-0.003	0.000	0.000	0.000	0.000
315	A	1640	GLU	-1	-0.846	-0.914	38.291	-0.015	-0.015	0.000	0.000	0.000	0.000
316	A	1641	LEU	0	0.004	-0.006	33.720	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	1642	GLU	-1	-0.792	-0.870	33.384	-0.025	-0.025	0.000	0.000	0.000	0.000
318	A	1643	PHE	0	-0.010	-0.008	34.002	-0.003	-0.003	0.000	0.000	0.000	0.000
319	A	1644	LYS	1	0.787	0.871	33.704	0.015	0.015	0.000	0.000	0.000	0.000
320	A	1645	ARG	1	0.874	0.937	28.998	0.025	0.025	0.000	0.000	0.000	0.000
321	A	1646	LEU	0	-0.054	-0.004	30.214	-0.004	-0.004	0.000	0.000	0.000	0.000
322	A	1647	ALA	0	-0.042	-0.006	29.592	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	1656	PHE	0	0.119	0.057	33.744	0.000	0.000	0.000	0.000	0.000	0.000
324	A	1657	ILE	0	-0.037	-0.021	36.868	0.003	0.003	0.000	0.000	0.000	0.000
325	A	1658	THR	0	-0.028	-0.050	39.960	0.003	0.003	0.000	0.000	0.000	0.000
326	A	1659	ALA	0	0.028	0.015	42.071	0.002	0.002	0.000	0.000	0.000	0.000
327	A	1660	SER	0	-0.074	-0.052	41.590	0.002	0.002	0.000	0.000	0.000	0.000
328	A	1661	LEU	0	0.004	0.017	44.064	0.002	0.002	0.000	0.000	0.000	0.000
329	A	1662	PRO	0	0.006	-0.018	46.286	0.001	0.001	0.000	0.000	0.000	0.000
330	A	1663	CYS	0	-0.006	0.007	49.350	0.001	0.001	0.000	0.000	0.000	0.000
331	A	1664	ASN	0	0.015	0.008	46.638	0.002	0.002	0.000	0.000	0.000	0.000
332	A	1665	LYS	1	0.891	0.945	47.517	0.020	0.020	0.000	0.000	0.000	0.000
333	A	1666	PHE	0	0.021	0.017	51.110	0.001	0.001	0.000	0.000	0.000	0.000
334	A	1667	LYS	1	0.826	0.915	51.068	0.023	0.023	0.000	0.000	0.000	0.000
335	A	1668	ASN	0	0.007	0.018	47.579	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	1669	ARG	1	0.797	0.884	50.263	0.017	0.017	0.000	0.000	0.000	0.000
337	A	1670	LEU	0	0.002	-0.005	46.631	0.001	0.001	0.000	0.000	0.000	0.000
338	A	1671	VAL	0	-0.030	-0.020	46.233	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	1672	ASN	0	0.004	-0.005	42.226	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	1673	ILE	0	-0.012	0.012	41.688	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	1674	LEU	0	0.010	0.023	41.340	0.001	0.001	0.000	0.000	0.000	0.000
342	A	1675	PRO	0	-0.046	-0.010	40.698	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	1676	TYR	0	0.039	-0.009	34.552	0.001	0.001	0.000	0.000	0.000	0.000
344	A	1677	GLU	-1	-0.773	-0.868	36.507	-0.040	-0.040	0.000	0.000	0.000	0.000
345	A	1678	SER	0	-0.032	-0.048	33.842	0.002	0.002	0.000	0.000	0.000	0.000
346	A	1679	SER	0	-0.032	-0.053	36.904	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	1680	ARG	1	0.742	0.904	39.659	0.036	0.036	0.000	0.000	0.000	0.000
348	A	1681	VAL	0	-0.001	0.002	42.533	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	1682	CYS	0	-0.053	-0.023	44.184	0.000	0.000	0.000	0.000	0.000	0.000
350	A	1683	LEU	0	-0.019	0.014	47.096	0.000	0.000	0.000	0.000	0.000	0.000
351	A	1684	GLN	0	-0.016	-0.021	50.581	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	1685	PRO	0	-0.005	0.012	50.967	0.001	0.001	0.000	0.000	0.000	0.000
353	A	1686	ILE	0	0.036	0.013	53.370	0.000	0.000	0.000	0.000	0.000	0.000
354	A	1687	ARG	1	0.939	0.942	55.316	0.024	0.024	0.000	0.000	0.000	0.000
355	A	1688	GLY	0	-0.013	0.002	57.760	0.000	0.000	0.000	0.000	0.000	0.000
356	A	1689	VAL	0	-0.035	-0.007	56.032	0.001	0.001	0.000	0.000	0.000	0.000
357	A	1690	GLU	-1	-0.835	-0.899	50.201	-0.027	-0.027	0.000	0.000	0.000	0.000
358	A	1691	GLY	0	0.007	0.004	49.716	0.001	0.001	0.000	0.000	0.000	0.000
359	A	1692	SER	0	-0.085	-0.068	50.743	0.000	0.000	0.000	0.000	0.000	0.000
360	A	1693	ASP	-1	-0.791	-0.893	47.334	-0.029	-0.029	0.000	0.000	0.000	0.000
361	A	1694	TYR	0	-0.025	-0.019	44.995	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	1695	ILE	0	0.056	0.020	48.218	0.002	0.002	0.000	0.000	0.000	0.000
363	A	1696	ASN	0	-0.008	-0.006	45.885	-0.002	-0.002	0.000	0.000	0.000	0.000
364	A	1697	ALA	0	0.009	0.006	46.366	0.001	0.001	0.000	0.000	0.000	0.000
365	A	1698	SER	0	0.013	0.006	41.237	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	1699	PHE	0	0.013	0.002	41.899	0.001	0.001	0.000	0.000	0.000	0.000
367	A	1700	ILE	0	-0.063	-0.019	39.982	-0.002	-0.002	0.000	0.000	0.000	0.000
368	A	1701	ASP	-1	-0.787	-0.883	37.241	-0.045	-0.045	0.000	0.000	0.000	0.000
369	A	1702	GLY	0	0.024	0.004	40.167	0.002	0.002	0.000	0.000	0.000	0.000
370	A	1703	TYR	0	-0.073	-0.062	38.716	-0.002	-0.002	0.000	0.000	0.000	0.000
371	A	1704	ARG	1	0.851	0.901	40.224	0.026	0.026	0.000	0.000	0.000	0.000
372	A	1705	GLN	0	0.025	0.023	42.269	0.001	0.001	0.000	0.000	0.000	0.000
373	A	1706	GLN	0	-0.022	-0.034	36.120	0.000	0.000	0.000	0.000	0.000	0.000
374	A	1707	LYS	1	0.865	0.926	38.896	0.047	0.047	0.000	0.000	0.000	0.000
375	A	1708	ALA	0	0.019	0.033	42.843	0.001	0.001	0.000	0.000	0.000	0.000
376	A	1709	TYR	0	-0.052	-0.044	43.810	0.002	0.002	0.000	0.000	0.000	0.000
377	A	1710	ILE	0	0.000	-0.001	45.011	-0.002	-0.002	0.000	0.000	0.000	0.000
378	A	1711	ALA	0	0.005	0.027	43.765	0.002	0.002	0.000	0.000	0.000	0.000
379	A	1712	THR	0	-0.040	-0.051	45.664	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	1713	GLN	0	0.004	0.003	48.119	0.001	0.001	0.000	0.000	0.000	0.000
381	A	1714	GLY	0	0.020	0.002	49.772	0.000	0.000	0.000	0.000	0.000	0.000
382	A	1715	PRO	0	0.001	0.006	53.235	0.000	0.000	0.000	0.000	0.000	0.000
383	A	1716	LEU	0	0.062	0.030	54.326	0.001	0.001	0.000	0.000	0.000	0.000
384	A	1717	ALA	0	0.007	0.017	57.565	0.000	0.000	0.000	0.000	0.000	0.000
385	A	1718	GLU	-1	-0.804	-0.893	56.554	-0.017	-0.017	0.000	0.000	0.000	0.000
386	A	1719	THR	0	-0.038	-0.041	53.755	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	1720	THR	0	-0.063	-0.028	56.520	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	1721	GLU	-1	-0.791	-0.915	59.025	-0.017	-0.017	0.000	0.000	0.000	0.000
389	A	1722	ASP	-1	-0.786	-0.880	54.183	-0.022	-0.022	0.000	0.000	0.000	0.000
390	A	1723	PHE	0	-0.026	-0.008	53.232	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	1724	TRP	0	-0.001	-0.020	55.538	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	1725	ARG	1	0.794	0.899	54.405	0.022	0.022	0.000	0.000	0.000	0.000
393	A	1726	ALA	0	0.009	0.006	51.668	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	1727	LEU	0	-0.009	0.002	53.099	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	1728	TRP	0	0.013	0.019	55.126	0.000	0.000	0.000	0.000	0.000	0.000
396	A	1729	GLU	-1	-0.824	-0.911	53.232	-0.025	-0.025	0.000	0.000	0.000	0.000
397	A	1730	ASN	0	-0.049	-0.031	49.172	-0.002	-0.002	0.000	0.000	0.000	0.000
398	A	1731	ASN	0	-0.018	-0.008	51.562	0.000	0.000	0.000	0.000	0.000	0.000
399	A	1732	SER	0	-0.024	0.006	51.923	0.000	0.000	0.000	0.000	0.000	0.000
400	A	1733	THR	0	0.017	0.008	53.634	0.001	0.001	0.000	0.000	0.000	0.000
401	A	1734	ILE	0	-0.015	0.003	54.315	0.001	0.001	0.000	0.000	0.000	0.000
402	A	1735	VAL	0	-0.011	0.000	53.966	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	1736	VAL	0	0.005	0.011	51.783	0.001	0.001	0.000	0.000	0.000	0.000
404	A	1737	MET	0	-0.038	-0.001	53.023	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	1738	LEU	0	-0.026	-0.010	49.896	0.001	0.001	0.000	0.000	0.000	0.000
406	A	1739	THR	0	0.001	-0.022	53.516	0.000	0.000	0.000	0.000	0.000	0.000
407	A	1740	LYS	1	0.944	0.991	55.955	0.011	0.011	0.000	0.000	0.000	0.000
408	A	1741	LEU	0	0.026	0.017	58.558	0.000	0.000	0.000	0.000	0.000	0.000
409	A	1742	ARG	1	0.873	0.925	60.232	0.010	0.010	0.000	0.000	0.000	0.000
410	A	1743	GLU	-1	-0.720	-0.832	55.800	-0.013	-0.013	0.000	0.000	0.000	0.000
411	A	1744	MET	0	0.006	0.011	57.006	0.000	0.000	0.000	0.000	0.000	0.000
412	A	1745	GLY	0	-0.001	0.004	59.775	0.000	0.000	0.000	0.000	0.000	0.000
413	A	1746	ARG	1	0.874	0.936	57.033	0.010	0.010	0.000	0.000	0.000	0.000
414	A	1747	GLU	-1	-0.822	-0.901	57.838	-0.014	-0.014	0.000	0.000	0.000	0.000
415	A	1748	LYS	1	0.895	0.973	53.567	0.013	0.013	0.000	0.000	0.000	0.000
416	A	1749	CYS	0	0.014	0.010	55.181	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	1750	HIS	0	0.011	0.026	57.461	0.001	0.001	0.000	0.000	0.000	0.000
418	A	1751	GLN	0	-0.034	-0.015	60.008	0.000	0.000	0.000	0.000	0.000	0.000
419	A	1752	TYR	0	-0.046	-0.033	56.717	0.000	0.000	0.000	0.000	0.000	0.000
420	A	1753	TRP	0	0.034	0.019	59.999	-0.001	-0.001	0.000	0.000	0.000	0.000
421	A	1754	PRO	0	-0.003	0.018	64.228	0.000	0.000	0.000	0.000	0.000	0.000
422	A	1755	ALA	0	0.038	-0.009	67.843	0.000	0.000	0.000	0.000	0.000	0.000
423	A	1756	GLU	-1	-0.816	-0.868	70.266	-0.010	-0.010	0.000	0.000	0.000	0.000
424	A	1757	ARG	1	0.799	0.861	72.564	0.011	0.011	0.000	0.000	0.000	0.000
425	A	1758	SER	0	-0.010	-0.013	71.098	0.000	0.000	0.000	0.000	0.000	0.000
426	A	1759	ALA	0	-0.015	-0.014	67.902	0.000	0.000	0.000	0.000	0.000	0.000
427	A	1760	ARG	1	0.893	0.961	65.541	0.015	0.015	0.000	0.000	0.000	0.000
428	A	1761	TYR	0	0.003	0.002	62.510	0.000	0.000	0.000	0.000	0.000	0.000
429	A	1762	GLN	0	-0.019	-0.040	59.235	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	1763	TYR	0	-0.042	-0.017	61.576	0.000	0.000	0.000	0.000	0.000	0.000
431	A	1764	PHE	0	0.034	0.020	59.373	0.000	0.000	0.000	0.000	0.000	0.000
432	A	1765	VAL	0	-0.013	-0.013	64.583	0.001	0.001	0.000	0.000	0.000	0.000
433	A	1766	VAL	0	-0.010	0.002	63.825	0.000	0.000	0.000	0.000	0.000	0.000
434	A	1767	ASP	-1	-0.803	-0.888	66.751	-0.013	-0.013	0.000	0.000	0.000	0.000
435	A	1768	PRO	0	-0.036	-0.017	68.124	0.000	0.000	0.000	0.000	0.000	0.000
436	A	1769	MET	0	-0.057	-0.033	68.437	0.000	0.000	0.000	0.000	0.000	0.000
437	A	1770	ALA	0	0.012	0.006	68.577	0.000	0.000	0.000	0.000	0.000	0.000
438	A	1771	GLU	-1	-0.800	-0.881	66.874	-0.012	-0.012	0.000	0.000	0.000	0.000
439	A	1772	TYR	0	-0.068	-0.047	65.898	0.001	0.001	0.000	0.000	0.000	0.000
440	A	1773	ASN	0	-0.042	-0.026	65.600	0.000	0.000	0.000	0.000	0.000	0.000
441	A	1774	MET	0	0.004	0.005	63.454	0.000	0.000	0.000	0.000	0.000	0.000
442	A	1775	PRO	0	0.007	-0.012	63.557	0.000	0.000	0.000	0.000	0.000	0.000
443	A	1776	GLN	0	-0.028	-0.005	58.987	0.000	0.000	0.000	0.000	0.000	0.000
444	A	1777	TYR	0	-0.002	-0.003	58.914	-0.001	-0.001	0.000	0.000	0.000	0.000
445	A	1778	ILE	0	-0.028	-0.001	60.910	0.000	0.000	0.000	0.000	0.000	0.000
446	A	1779	LEU	0	-0.012	0.016	60.820	-0.001	-0.001	0.000	0.000	0.000	0.000
447	A	1780	ARG	1	0.787	0.861	62.358	0.014	0.014	0.000	0.000	0.000	0.000
448	A	1781	GLU	-1	-0.788	-0.855	62.836	-0.015	-0.015	0.000	0.000	0.000	0.000
449	A	1782	PHE	0	-0.001	-0.006	62.481	0.001	0.001	0.000	0.000	0.000	0.000
450	A	1783	LYS	1	0.926	0.957	64.745	0.014	0.014	0.000	0.000	0.000	0.000
451	A	1784	VAL	0	0.008	0.021	61.081	0.000	0.000	0.000	0.000	0.000	0.000
452	A	1785	THR	0	0.018	-0.007	64.440	0.000	0.000	0.000	0.000	0.000	0.000
453	A	1786	ASP	-1	-0.749	-0.858	62.492	-0.019	-0.019	0.000	0.000	0.000	0.000
454	A	1787	ALA	0	-0.029	-0.023	65.261	0.000	0.000	0.000	0.000	0.000	0.000
455	A	1788	ARG	1	0.735	0.859	61.341	0.020	0.020	0.000	0.000	0.000	0.000
456	A	1789	ASP	-1	-0.840	-0.920	63.152	-0.020	-0.020	0.000	0.000	0.000	0.000
457	A	1790	GLY	0	0.001	0.011	66.642	0.000	0.000	0.000	0.000	0.000	0.000
458	A	1791	GLN	0	-0.060	-0.028	61.918	0.000	0.000	0.000	0.000	0.000	0.000
459	A	1792	SER	0	-0.031	-0.029	65.522	0.000	0.000	0.000	0.000	0.000	0.000
460	A	1793	ARG	1	0.840	0.918	56.678	0.022	0.022	0.000	0.000	0.000	0.000
461	A	1794	THR	0	0.025	0.014	62.760	0.000	0.000	0.000	0.000	0.000	0.000
462	A	1795	VAL	0	-0.019	-0.008	58.735	-0.001	-0.001	0.000	0.000	0.000	0.000
463	A	1796	ARG	1	0.864	0.918	59.470	0.016	0.016	0.000	0.000	0.000	0.000
464	A	1797	GLN	0	0.013	0.000	58.309	0.000	0.000	0.000	0.000	0.000	0.000
465	A	1798	PHE	0	0.037	0.014	56.376	0.001	0.001	0.000	0.000	0.000	0.000
466	A	1799	GLN	0	0.003	-0.013	56.716	0.000	0.000	0.000	0.000	0.000	0.000
467	A	1800	PHE	0	0.022	0.006	55.203	0.001	0.001	0.000	0.000	0.000	0.000
468	A	1801	THR	0	-0.035	-0.041	57.358	0.000	0.000	0.000	0.000	0.000	0.000
469	A	1802	ASP	-1	-0.860	-0.912	58.568	-0.010	-0.010	0.000	0.000	0.000	0.000
470	A	1803	TRP	0	-0.049	-0.022	48.336	0.000	0.000	0.000	0.000	0.000	0.000
471	A	1804	PRO	0	-0.028	-0.010	54.218	0.000	0.000	0.000	0.000	0.000	0.000
472	A	1805	GLU	-1	-0.848	-0.938	55.085	-0.010	-0.010	0.000	0.000	0.000	0.000
473	A	1806	GLN	0	-0.059	-0.051	54.017	0.000	0.000	0.000	0.000	0.000	0.000
474	A	1807	GLY	0	0.033	0.034	50.642	0.000	0.000	0.000	0.000	0.000	0.000
475	A	1808	ALA	0	0.021	0.024	49.076	-0.001	-0.001	0.000	0.000	0.000	0.000
476	A	1809	PRO	0	0.017	0.003	51.218	0.001	0.001	0.000	0.000	0.000	0.000
477	A	1810	LYS	1	0.836	0.904	51.302	0.010	0.010	0.000	0.000	0.000	0.000
478	A	1811	SER	0	-0.006	-0.011	53.686	0.000	0.000	0.000	0.000	0.000	0.000
479	A	1812	GLY	0	0.023	-0.012	51.604	0.000	0.000	0.000	0.000	0.000	0.000
480	A	1813	GLU	-1	-0.933	-0.949	52.600	-0.011	-0.011	0.000	0.000	0.000	0.000
481	A	1814	GLY	0	0.042	0.014	55.417	-0.001	-0.001	0.000	0.000	0.000	0.000
482	A	1815	PHE	0	-0.020	-0.027	48.770	-0.001	-0.001	0.000	0.000	0.000	0.000
483	A	1816	ILE	0	-0.001	-0.004	49.742	-0.001	-0.001	0.000	0.000	0.000	0.000
484	A	1817	ASP	-1	-0.838	-0.910	52.697	-0.014	-0.014	0.000	0.000	0.000	0.000
485	A	1818	PHE	0	-0.006	0.002	53.218	-0.001	-0.001	0.000	0.000	0.000	0.000
486	A	1819	ILE	0	-0.003	-0.006	48.339	-0.001	-0.001	0.000	0.000	0.000	0.000
487	A	1820	GLY	0	0.027	0.024	52.220	-0.001	-0.001	0.000	0.000	0.000	0.000
488	A	1821	GLN	0	-0.049	-0.041	54.052	-0.001	-0.001	0.000	0.000	0.000	0.000
489	A	1822	VAL	0	-0.016	0.018	52.612	0.000	0.000	0.000	0.000	0.000	0.000
490	A	1823	HIS	0	-0.008	-0.001	48.974	-0.002	-0.002	0.000	0.000	0.000	0.000
491	A	1824	LYS	1	0.809	0.879	52.935	0.019	0.019	0.000	0.000	0.000	0.000
492	A	1825	THR	0	-0.012	-0.010	56.238	0.000	0.000	0.000	0.000	0.000	0.000
493	A	1826	LYS	1	0.879	0.941	49.139	0.027	0.027	0.000	0.000	0.000	0.000
494	A	1827	GLU	-1	-0.834	-0.893	52.821	-0.021	-0.021	0.000	0.000	0.000	0.000
495	A	1828	GLN	0	-0.046	-0.032	55.840	0.000	0.000	0.000	0.000	0.000	0.000
496	A	1829	PHE	0	-0.036	-0.008	58.980	0.001	0.001	0.000	0.000	0.000	0.000
497	A	1830	GLY	0	-0.019	0.004	57.379	0.000	0.000	0.000	0.000	0.000	0.000
498	A	1831	GLN	0	-0.050	-0.044	55.785	0.000	0.000	0.000	0.000	0.000	0.000
499	A	1832	ASP	-1	-0.923	-0.965	50.668	-0.029	-0.029	0.000	0.000	0.000	0.000
500	A	1833	GLY	0	0.037	0.011	50.696	0.000	0.000	0.000	0.000	0.000	0.000
501	A	1834	PRO	0	-0.011	0.012	47.486	0.000	0.000	0.000	0.000	0.000	0.000
502	A	1835	ILE	0	0.006	0.020	49.008	0.001	0.001	0.000	0.000	0.000	0.000
503	A	1836	SER	0	0.014	-0.013	49.075	-0.001	-0.001	0.000	0.000	0.000	0.000
504	A	1837	VAL	0	-0.045	-0.029	47.906	0.001	0.001	0.000	0.000	0.000	0.000
505	A	1838	HIS	0	0.053	0.031	48.954	-0.001	-0.001	0.000	0.000	0.000	0.000
506	A	1839	CYM	-1	-0.825	-0.777	48.696	-0.020	-0.020	0.000	0.000	0.000	0.000
507	A	1840	SER	0	-0.083	-0.089	50.432	0.001	0.001	0.000	0.000	0.000	0.000
508	A	1841	ALA	0	0.050	0.015	46.550	0.000	0.000	0.000	0.000	0.000	0.000
509	A	1842	GLY	0	0.066	0.005	46.903	-0.001	-0.001	0.000	0.000	0.000	0.000
510	A	1843	VAL	0	0.006	-0.018	42.446	-0.001	-0.001	0.000	0.000	0.000	0.000
511	A	1844	GLY	0	0.035	0.028	43.648	-0.001	-0.001	0.000	0.000	0.000	0.000
512	A	1845	ARG	1	0.854	0.892	45.306	0.014	0.014	0.000	0.000	0.000	0.000
513	A	1846	THR	0	0.007	-0.065	45.383	0.000	0.000	0.000	0.000	0.000	0.000
514	A	1847	GLY	0	0.049	0.022	42.874	-0.001	-0.001	0.000	0.000	0.000	0.000
515	A	1848	VAL	0	-0.022	0.008	43.336	-0.001	-0.001	0.000	0.000	0.000	0.000
516	A	1849	PHE	0	0.034	0.017	45.108	0.000	0.000	0.000	0.000	0.000	0.000
517	A	1850	ILE	0	0.026	0.032	42.200	0.000	0.000	0.000	0.000	0.000	0.000
518	A	1851	THR	0	-0.007	-0.033	39.988	-0.001	-0.001	0.000	0.000	0.000	0.000
519	A	1852	LEU	0	-0.021	-0.011	42.104	0.000	0.000	0.000	0.000	0.000	0.000
520	A	1853	SER	0	-0.004	-0.015	44.834	0.001	0.001	0.000	0.000	0.000	0.000
521	A	1854	ILE	0	-0.041	-0.007	38.935	0.000	0.000	0.000	0.000	0.000	0.000
522	A	1855	VAL	0	-0.017	-0.014	39.707	0.000	0.000	0.000	0.000	0.000	0.000
523	A	1856	LEU	0	0.015	0.008	42.008	0.001	0.001	0.000	0.000	0.000	0.000
524	A	1857	GLU	-1	-0.791	-0.869	44.223	-0.024	-0.024	0.000	0.000	0.000	0.000
525	A	1858	ARG	1	0.770	0.856	34.505	0.031	0.031	0.000	0.000	0.000	0.000
526	A	1859	MET	0	-0.018	-0.004	41.513	0.001	0.001	0.000	0.000	0.000	0.000
527	A	1860	ARG	1	0.875	0.935	42.820	0.018	0.018	0.000	0.000	0.000	0.000
528	A	1861	TYR	0	-0.008	-0.012	43.103	0.001	0.001	0.000	0.000	0.000	0.000
529	A	1862	GLU	-1	-0.780	-0.847	36.510	-0.033	-0.033	0.000	0.000	0.000	0.000
530	A	1863	GLY	0	0.011	0.026	39.543	0.001	0.001	0.000	0.000	0.000	0.000
531	A	1864	VAL	0	-0.049	-0.022	36.034	0.002	0.002	0.000	0.000	0.000	0.000
532	A	1865	VAL	0	0.004	-0.006	37.811	-0.001	-0.001	0.000	0.000	0.000	0.000
533	A	1866	ASP	-1	-0.717	-0.845	31.937	-0.031	-0.031	0.000	0.000	0.000	0.000
534	A	1867	ILE	0	0.033	0.031	35.518	-0.003	-0.003	0.000	0.000	0.000	0.000
535	A	1868	PHE	0	0.044	0.027	29.094	-0.001	-0.001	0.000	0.000	0.000	0.000
536	A	1869	GLN	0	0.014	-0.002	27.781	-0.008	-0.008	0.000	0.000	0.000	0.000
537	A	1870	THR	0	-0.044	-0.022	32.333	-0.003	-0.003	0.000	0.000	0.000	0.000
538	A	1871	VAL	0	0.016	0.000	35.754	-0.001	-0.001	0.000	0.000	0.000	0.000
539	A	1872	LYS	1	0.824	0.907	27.711	0.063	0.063	0.000	0.000	0.000	0.000
540	A	1873	VAL	0	0.011	-0.005	31.923	-0.003	-0.003	0.000	0.000	0.000	0.000
541	A	1874	LEU	0	-0.012	0.001	33.571	-0.001	-0.001	0.000	0.000	0.000	0.000
542	A	1875	ARG	1	0.829	0.903	34.028	0.032	0.032	0.000	0.000	0.000	0.000
543	A	1876	THR	0	-0.058	-0.006	30.051	-0.002	-0.002	0.000	0.000	0.000	0.000
544	A	1877	GLN	0	-0.031	-0.014	33.227	-0.001	-0.001	0.000	0.000	0.000	0.000
545	A	1878	ARG	1	0.821	0.893	36.668	0.030	0.030	0.000	0.000	0.000	0.000
546	A	1879	PRO	0	0.033	0.034	36.907	0.000	0.000	0.000	0.000	0.000	0.000
547	A	1880	ALA	0	-0.009	-0.030	37.494	0.002	0.002	0.000	0.000	0.000	0.000
548	A	1881	MET	0	-0.038	0.009	38.599	0.003	0.003	0.000	0.000	0.000	0.000
549	A	1882	VAL	0	0.008	0.013	39.144	-0.001	-0.001	0.000	0.000	0.000	0.000
550	A	1883	GLN	0	0.008	0.018	40.408	-0.001	-0.001	0.000	0.000	0.000	0.000
551	A	1884	THR	0	-0.048	-0.046	41.997	0.001	0.001	0.000	0.000	0.000	0.000
552	A	1885	GLU	-1	-0.732	-0.868	40.320	-0.018	-0.018	0.000	0.000	0.000	0.000
553	A	1886	ASP	-1	-0.844	-0.928	42.412	-0.012	-0.012	0.000	0.000	0.000	0.000
554	A	1887	GLU	-1	-0.838	-0.913	44.351	-0.019	-0.019	0.000	0.000	0.000	0.000
555	A	1888	TYR	0	-0.004	-0.031	36.313	-0.001	-0.001	0.000	0.000	0.000	0.000
556	A	1889	GLN	0	-0.010	-0.017	42.112	0.001	0.001	0.000	0.000	0.000	0.000
557	A	1890	PHE	0	-0.020	-0.013	43.991	0.001	0.001	0.000	0.000	0.000	0.000
558	A	1891	CYS	0	-0.051	-0.020	42.378	0.000	0.000	0.000	0.000	0.000	0.000
559	A	1892	PHE	0	0.018	-0.004	37.625	0.000	0.000	0.000	0.000	0.000	0.000
560	A	1893	GLN	0	-0.059	-0.031	43.626	0.001	0.001	0.000	0.000	0.000	0.000
561	A	1894	ALA	0	0.031	0.008	47.394	0.001	0.001	0.000	0.000	0.000	0.000
562	A	1895	ALA	0	0.002	0.001	43.970	0.000	0.000	0.000	0.000	0.000	0.000
563	A	1896	LEU	0	-0.019	-0.015	45.966	0.000	0.000	0.000	0.000	0.000	0.000
564	A	1897	GLU	-1	-0.763	-0.851	47.272	-0.010	-0.010	0.000	0.000	0.000	0.000
565	A	1898	TYR	0	-0.030	-0.010	46.994	0.001	0.001	0.000	0.000	0.000	0.000
566	A	1899	LEU	0	-0.031	-0.006	44.968	0.000	0.000	0.000	0.000	0.000	0.000
567	A	1900	GLY	0	-0.034	-0.003	48.584	0.001	0.001	0.000	0.000	0.000	0.000
568	A	1901	SER	0	-0.093	-0.052	51.935	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)