FMO DATABASE

FMODB ID: YZ522

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	OptH
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	-12489157.955705
FMO2-HF: Nuclear repulsion	12257116.671444
FMO2-HF: Total energy	-232041.284262
FMO2-MP2: Total energy	-232709.241099

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.
-7.025	-2.101	8.987	-4.682	-9.231	-0.015

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 : 0.021 / q_NPA : -0.001

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	0.016	0.000	1.676	0.768	0.133	7.426	-2.383	-4.408	-0.010
4	A	1329	HIS	1	0.892	0.950	2.350	-1.934	-0.074	0.482	-0.589	-1.753	0.002
5	A	1330	PRO	0	0.032	0.043	2.349	-4.945	-2.453	0.916	-1.497	-1.912	-0.007
6	A	1331	PRO	0	-0.005	-0.020	2.684	0.963	1.560	0.149	-0.097	-0.649	0.000
7	A	1332	ILE	0	0.008	0.010	5.682	0.175	0.175	0.000	0.000	0.000	0.000
8	A	1333	PRO	0	0.038	0.021	9.236	0.156	0.156	0.000	0.000	0.000	0.000
9	A	1334	ILE	0	0.024	0.003	11.597	-0.001	-0.001	0.000	0.000	0.000	0.000
10	A	1335	THR	0	-0.122	-0.080	15.054	0.018	0.018	0.000	0.000	0.000	0.000
11	A	1336	ASP	-1	-0.794	-0.885	13.594	-0.402	-0.402	0.000	0.000	0.000	0.000
12	A	1337	MET	0	-0.067	-0.032	14.309	-0.074	-0.074	0.000	0.000	0.000	0.000
13	A	1338	ALA	0	0.008	-0.013	15.296	-0.008	-0.008	0.000	0.000	0.000	0.000
14	A	1339	GLU	-1	-0.837	-0.916	14.932	-0.459	-0.459	0.000	0.000	0.000	0.000
15	A	1340	HIS	0	0.045	0.007	10.699	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	1341	MET	0	-0.042	-0.020	14.945	0.009	0.009	0.000	0.000	0.000	0.000
17	A	1342	GLU	-1	-0.922	-0.944	17.026	-0.177	-0.177	0.000	0.000	0.000	0.000
18	A	1343	ARG	1	0.862	0.932	12.148	0.599	0.599	0.000	0.000	0.000	0.000
19	A	1344	LEU	0	-0.100	-0.041	12.202	0.025	0.025	0.000	0.000	0.000	0.000
20	A	1345	LYS	1	0.992	0.986	16.292	0.220	0.220	0.000	0.000	0.000	0.000
21	A	1346	ALA	0	-0.043	-0.004	19.829	0.025	0.025	0.000	0.000	0.000	0.000
22	A	1347	ASN	0	-0.076	-0.054	20.928	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	1348	ASP	-1	-0.872	-0.929	22.876	-0.110	-0.110	0.000	0.000	0.000	0.000
24	A	1349	SER	0	-0.014	-0.004	19.648	0.000	0.000	0.000	0.000	0.000	0.000
25	A	1350	LEU	0	0.057	0.050	18.122	0.002	0.002	0.000	0.000	0.000	0.000
26	A	1351	LYS	1	0.912	0.946	14.109	0.308	0.308	0.000	0.000	0.000	0.000
27	A	1352	LEU	0	0.028	0.012	13.722	-0.020	-0.020	0.000	0.000	0.000	0.000
28	A	1353	SER	0	0.005	-0.012	14.646	0.020	0.020	0.000	0.000	0.000	0.000
29	A	1354	GLN	0	-0.012	-0.017	12.752	0.008	0.008	0.000	0.000	0.000	0.000
30	A	1355	GLU	-1	-0.911	-0.928	9.275	-0.568	-0.568	0.000	0.000	0.000	0.000
31	A	1356	TYR	0	-0.032	-0.044	10.353	0.108	0.108	0.000	0.000	0.000	0.000
32	A	1357	GLU	-1	-0.937	-0.968	12.820	0.003	0.003	0.000	0.000	0.000	0.000
33	A	1358	SER	0	-0.099	-0.042	8.290	0.084	0.084	0.000	0.000	0.000	0.000
34	A	1359	ILE	0	-0.094	-0.036	8.426	0.151	0.151	0.000	0.000	0.000	0.000
35	A	1360	ASP	-1	-0.836	-0.930	8.023	0.258	0.258	0.000	0.000	0.000	0.000
36	A	1361	PRO	0	-0.082	-0.032	7.670	0.248	0.248	0.000	0.000	0.000	0.000
37	A	1362	GLY	0	0.012	0.022	9.236	0.056	0.056	0.000	0.000	0.000	0.000
38	A	1363	GLN	0	-0.096	-0.061	10.562	-0.052	-0.052	0.000	0.000	0.000	0.000
39	A	1364	GLN	0	0.011	0.019	13.718	-0.015	-0.015	0.000	0.000	0.000	0.000
40	A	1365	PHE	0	-0.013	-0.007	13.377	0.005	0.005	0.000	0.000	0.000	0.000
41	A	1366	THR	0	-0.007	-0.024	19.236	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	1367	TRP	0	0.044	0.008	20.872	0.005	0.005	0.000	0.000	0.000	0.000
43	A	1368	GLU	-1	-0.890	-0.953	25.157	0.062	0.062	0.000	0.000	0.000	0.000
44	A	1369	HIS	0	-0.059	-0.026	27.647	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	1370	SER	0	0.012	-0.007	27.182	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	1371	ASN	0	-0.011	-0.016	29.208	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	1372	LEU	0	-0.001	0.019	31.347	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	1373	GLU	-1	-0.923	-0.965	34.233	0.027	0.027	0.000	0.000	0.000	0.000
49	A	1374	ALA	0	0.001	-0.003	37.224	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	1375	ASN	0	-0.018	-0.040	32.507	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	1376	LYS	1	0.968	1.002	33.098	-0.036	-0.036	0.000	0.000	0.000	0.000
52	A	1377	PRO	0	0.002	0.003	34.225	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	1378	LYS	1	0.892	0.965	33.745	-0.039	-0.039	0.000	0.000	0.000	0.000
54	A	1379	ASN	0	0.007	0.043	30.113	0.003	0.003	0.000	0.000	0.000	0.000
55	A	1380	ARG	1	0.808	0.908	31.002	-0.013	-0.013	0.000	0.000	0.000	0.000
56	A	1381	TYR	0	-0.021	-0.013	28.609	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	1382	ALA	0	0.031	0.012	29.274	0.004	0.004	0.000	0.000	0.000	0.000
58	A	1383	ASN	0	0.000	-0.004	26.094	0.003	0.003	0.000	0.000	0.000	0.000
59	A	1384	VAL	0	-0.052	-0.016	23.832	0.003	0.003	0.000	0.000	0.000	0.000
60	A	1385	ILE	0	-0.017	0.015	22.530	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	1386	ALA	0	0.003	-0.008	23.084	0.001	0.001	0.000	0.000	0.000	0.000
62	A	1387	TYR	0	-0.028	-0.010	16.605	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	1388	ASP	-1	-0.736	-0.879	21.563	0.085	0.085	0.000	0.000	0.000	0.000
64	A	1389	HIS	0	-0.054	-0.023	15.794	-0.015	-0.015	0.000	0.000	0.000	0.000
65	A	1390	SER	0	-0.010	-0.020	18.334	0.004	0.004	0.000	0.000	0.000	0.000
66	A	1391	ARG	1	0.803	0.901	20.470	-0.082	-0.082	0.000	0.000	0.000	0.000
67	A	1392	VAL	0	-0.004	-0.007	23.908	0.003	0.003	0.000	0.000	0.000	0.000
68	A	1393	ILE	0	-0.048	-0.015	26.379	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	1394	LEU	0	-0.053	-0.011	29.213	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	1395	GLN	0	-0.035	-0.026	32.670	0.001	0.001	0.000	0.000	0.000	0.000
71	A	1396	PRO	0	0.028	0.040	35.482	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	1397	LEU	0	-0.003	-0.012	37.455	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	1398	GLU	-1	-0.915	-0.962	40.850	0.038	0.038	0.000	0.000	0.000	0.000
74	A	1399	GLY	0	0.016	0.009	42.587	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	1400	ILE	0	-0.052	-0.025	40.902	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	1401	MET	0	0.027	0.031	38.943	0.002	0.002	0.000	0.000	0.000	0.000
77	A	1402	GLY	0	0.031	0.004	35.231	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	1403	SER	0	-0.054	-0.035	35.273	0.001	0.001	0.000	0.000	0.000	0.000
79	A	1404	ASP	-1	-0.808	-0.893	32.157	0.060	0.060	0.000	0.000	0.000	0.000
80	A	1405	TYR	0	-0.070	-0.040	28.092	0.006	0.006	0.000	0.000	0.000	0.000
81	A	1406	ILE	0	0.042	0.016	28.685	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	1407	ASN	0	-0.040	-0.021	26.375	0.007	0.007	0.000	0.000	0.000	0.000
83	A	1408	ALA	0	0.008	0.001	25.257	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	1409	ASN	0	0.005	0.014	20.273	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	1410	TYR	0	-0.021	-0.024	20.083	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	1411	VAL	0	-0.035	-0.023	15.849	0.005	0.005	0.000	0.000	0.000	0.000
87	A	1412	ASP	-1	-0.826	-0.914	13.719	0.193	0.193	0.000	0.000	0.000	0.000
88	A	1413	GLY	0	-0.009	-0.021	15.213	-0.041	-0.041	0.000	0.000	0.000	0.000
89	A	1414	TYR	0	0.023	0.017	9.685	0.048	0.048	0.000	0.000	0.000	0.000
90	A	1415	ARG	1	0.795	0.876	11.433	-0.458	-0.458	0.000	0.000	0.000	0.000
91	A	1416	ARG	1	0.942	0.977	13.931	-0.111	-0.111	0.000	0.000	0.000	0.000
92	A	1417	GLN	0	0.064	0.036	16.432	0.008	0.008	0.000	0.000	0.000	0.000
93	A	1418	ASN	0	-0.008	-0.004	17.801	-0.011	-0.011	0.000	0.000	0.000	0.000
94	A	1419	ALA	0	0.018	0.015	18.509	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	1420	TYR	0	-0.093	-0.115	17.415	-0.015	-0.015	0.000	0.000	0.000	0.000
96	A	1421	ILE	0	0.035	0.015	21.355	0.012	0.012	0.000	0.000	0.000	0.000
97	A	1422	ALA	0	-0.033	-0.002	21.177	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	1423	THR	0	-0.027	-0.047	23.019	0.008	0.008	0.000	0.000	0.000	0.000
99	A	1424	GLN	0	-0.009	0.002	26.147	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	1425	GLY	0	0.005	-0.016	28.420	0.000	0.000	0.000	0.000	0.000	0.000
101	A	1426	PRO	0	0.014	0.002	31.577	0.001	0.001	0.000	0.000	0.000	0.000
102	A	1427	LEU	0	0.034	0.011	34.071	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	1428	PRO	0	0.017	0.016	36.818	0.002	0.002	0.000	0.000	0.000	0.000
104	A	1429	GLU	-1	-0.910	-0.961	39.045	0.017	0.017	0.000	0.000	0.000	0.000
105	A	1430	THR	0	0.000	-0.001	34.583	0.001	0.001	0.000	0.000	0.000	0.000
106	A	1431	PHE	0	-0.017	0.000	36.097	0.002	0.002	0.000	0.000	0.000	0.000
107	A	1432	GLY	0	0.019	-0.004	37.637	0.001	0.001	0.000	0.000	0.000	0.000
108	A	1433	ASP	-1	-0.885	-0.942	34.390	0.036	0.036	0.000	0.000	0.000	0.000
109	A	1434	PHE	0	-0.002	-0.006	30.682	0.003	0.003	0.000	0.000	0.000	0.000
110	A	1435	TRP	0	0.008	-0.015	33.573	0.003	0.003	0.000	0.000	0.000	0.000
111	A	1436	ARG	1	0.817	0.890	36.016	-0.041	-0.041	0.000	0.000	0.000	0.000
112	A	1437	MET	0	0.017	0.027	28.907	0.004	0.004	0.000	0.000	0.000	0.000
113	A	1438	VAL	0	0.001	0.001	31.771	0.003	0.003	0.000	0.000	0.000	0.000
114	A	1439	TRP	0	-0.017	-0.014	32.786	0.002	0.002	0.000	0.000	0.000	0.000
115	A	1440	GLU	-1	-0.858	-0.935	33.187	0.051	0.051	0.000	0.000	0.000	0.000
116	A	1441	GLN	0	0.006	0.037	27.550	0.009	0.009	0.000	0.000	0.000	0.000
117	A	1442	ARG	1	0.921	0.964	29.829	-0.057	-0.057	0.000	0.000	0.000	0.000
118	A	1443	SER	0	0.002	0.009	28.338	0.001	0.001	0.000	0.000	0.000	0.000
119	A	1444	ALA	0	0.032	0.012	30.217	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	1445	THR	0	-0.031	-0.039	28.546	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	1446	VAL	0	-0.021	-0.005	29.322	0.003	0.003	0.000	0.000	0.000	0.000
122	A	1447	VAL	0	-0.028	-0.014	26.051	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	1448	MET	0	-0.039	-0.001	28.160	0.002	0.002	0.000	0.000	0.000	0.000
124	A	1449	MET	0	-0.043	-0.030	24.944	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	1450	THR	0	-0.009	-0.019	28.453	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	1451	ARG	1	0.916	0.969	31.342	0.026	0.026	0.000	0.000	0.000	0.000
127	A	1452	LEU	0	-0.001	-0.001	34.707	0.001	0.001	0.000	0.000	0.000	0.000
128	A	1453	GLU	-1	-0.891	-0.949	37.084	-0.008	-0.008	0.000	0.000	0.000	0.000
129	A	1454	GLU	-1	-0.779	-0.868	32.527	-0.025	-0.025	0.000	0.000	0.000	0.000
130	A	1455	LYS	1	0.927	0.963	36.762	0.025	0.025	0.000	0.000	0.000	0.000
131	A	1456	SER	0	0.013	0.015	38.908	0.000	0.000	0.000	0.000	0.000	0.000
132	A	1457	ARG	1	0.896	0.948	31.997	0.006	0.006	0.000	0.000	0.000	0.000
133	A	1458	ILE	0	0.043	0.019	37.280	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	1459	LYS	1	0.866	0.952	30.660	0.016	0.016	0.000	0.000	0.000	0.000
135	A	1460	CYS	0	-0.040	-0.007	33.199	0.003	0.003	0.000	0.000	0.000	0.000
136	A	1461	ASP	-1	-0.794	-0.881	35.199	0.006	0.006	0.000	0.000	0.000	0.000
137	A	1462	GLN	0	-0.079	-0.056	37.520	0.000	0.000	0.000	0.000	0.000	0.000
138	A	1463	TYR	0	0.001	0.000	32.900	0.000	0.000	0.000	0.000	0.000	0.000
139	A	1464	TRP	0	0.021	0.002	36.269	0.002	0.002	0.000	0.000	0.000	0.000
140	A	1465	PRO	0	0.069	0.059	40.967	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	1466	ASN	0	-0.008	-0.017	44.060	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	1467	ARG	1	0.970	0.975	46.209	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	1468	GLY	0	0.015	0.019	48.039	0.001	0.001	0.000	0.000	0.000	0.000
144	A	1469	THR	0	0.025	0.007	46.759	0.000	0.000	0.000	0.000	0.000	0.000
145	A	1470	GLU	-1	-0.874	-0.914	45.012	0.010	0.010	0.000	0.000	0.000	0.000
146	A	1471	THR	0	-0.020	-0.011	45.012	0.001	0.001	0.000	0.000	0.000	0.000
147	A	1472	TYR	0	0.016	0.006	40.955	0.000	0.000	0.000	0.000	0.000	0.000
148	A	1473	GLY	0	0.016	0.002	41.670	0.002	0.002	0.000	0.000	0.000	0.000
149	A	1474	PHE	0	-0.019	-0.016	41.183	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	1475	ILE	0	-0.002	-0.007	38.745	0.001	0.001	0.000	0.000	0.000	0.000
151	A	1476	GLN	0	-0.001	0.006	42.220	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	1477	VAL	0	0.019	0.006	40.346	0.001	0.001	0.000	0.000	0.000	0.000
153	A	1478	THR	0	-0.041	-0.044	42.939	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	1479	LEU	0	-0.031	-0.007	42.020	0.001	0.001	0.000	0.000	0.000	0.000
155	A	1480	LEU	0	-0.071	-0.046	42.429	0.000	0.000	0.000	0.000	0.000	0.000
156	A	1481	ASP	-1	-0.876	-0.936	42.519	0.000	0.000	0.000	0.000	0.000	0.000
157	A	1482	THR	0	-0.055	-0.044	41.567	0.001	0.001	0.000	0.000	0.000	0.000
158	A	1483	MET	0	0.002	0.019	39.480	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	1484	GLU	-1	-0.971	-1.000	39.319	-0.012	-0.012	0.000	0.000	0.000	0.000
160	A	1485	LEU	0	-0.034	-0.001	36.415	0.000	0.000	0.000	0.000	0.000	0.000
161	A	1486	ALA	0	0.002	0.013	38.146	0.000	0.000	0.000	0.000	0.000	0.000
162	A	1487	THR	0	0.019	-0.002	33.250	0.000	0.000	0.000	0.000	0.000	0.000
163	A	1488	PHE	0	0.002	-0.006	32.754	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	1489	CYS	0	-0.027	0.019	34.837	0.002	0.002	0.000	0.000	0.000	0.000
165	A	1490	VAL	0	-0.028	-0.015	34.614	0.001	0.001	0.000	0.000	0.000	0.000
166	A	1491	ARG	1	0.964	0.985	36.808	0.003	0.003	0.000	0.000	0.000	0.000
167	A	1492	THR	0	-0.017	0.001	37.393	0.001	0.001	0.000	0.000	0.000	0.000
168	A	1493	PHE	0	0.030	0.006	37.555	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	1494	SER	0	-0.033	-0.009	39.926	0.001	0.001	0.000	0.000	0.000	0.000
170	A	1495	LEU	0	0.025	-0.003	37.041	0.000	0.000	0.000	0.000	0.000	0.000
171	A	1496	HIS	0	-0.024	-0.008	41.421	0.000	0.000	0.000	0.000	0.000	0.000
172	A	1497	LYS	1	0.976	1.016	38.950	-0.039	-0.039	0.000	0.000	0.000	0.000
173	A	1498	ASN	0	0.037	-0.008	43.569	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	1499	GLY	0	-0.017	0.023	46.270	0.002	0.002	0.000	0.000	0.000	0.000
175	A	1500	SER	0	-0.010	-0.030	43.637	0.000	0.000	0.000	0.000	0.000	0.000
176	A	1501	SER	0	0.027	0.007	46.054	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	1502	GLU	-1	-0.904	-0.922	39.434	0.039	0.039	0.000	0.000	0.000	0.000
178	A	1503	LYS	1	0.953	0.966	43.088	-0.021	-0.021	0.000	0.000	0.000	0.000
179	A	1504	ARG	1	0.788	0.879	35.816	-0.040	-0.040	0.000	0.000	0.000	0.000
180	A	1505	GLU	-1	-0.904	-0.945	37.712	0.014	0.014	0.000	0.000	0.000	0.000
181	A	1506	VAL	0	-0.029	-0.018	33.658	0.002	0.002	0.000	0.000	0.000	0.000
182	A	1507	ARG	1	0.932	0.975	33.651	-0.010	-0.010	0.000	0.000	0.000	0.000
183	A	1508	HIS	0	-0.021	-0.020	32.951	0.000	0.000	0.000	0.000	0.000	0.000
184	A	1509	PHE	0	0.020	0.002	30.397	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	1510	GLN	0	0.031	-0.007	31.064	0.000	0.000	0.000	0.000	0.000	0.000
186	A	1511	PHE	0	0.007	0.002	29.020	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	1512	THR	0	-0.039	-0.040	31.428	0.000	0.000	0.000	0.000	0.000	0.000
188	A	1513	ALA	0	0.042	0.019	32.316	0.000	0.000	0.000	0.000	0.000	0.000
189	A	1514	TRP	0	-0.079	-0.034	23.120	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	1515	PRO	0	0.007	0.016	29.076	0.005	0.005	0.000	0.000	0.000	0.000
191	A	1516	ASP	-1	-0.819	-0.910	30.971	-0.026	-0.026	0.000	0.000	0.000	0.000
192	A	1517	HIS	0	-0.047	-0.037	30.903	0.005	0.005	0.000	0.000	0.000	0.000
193	A	1518	GLY	0	0.074	0.042	27.209	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	1519	VAL	0	-0.026	-0.007	23.026	0.006	0.006	0.000	0.000	0.000	0.000
195	A	1520	PRO	0	-0.005	-0.016	25.479	0.002	0.002	0.000	0.000	0.000	0.000
196	A	1521	GLU	-1	-0.885	-0.943	26.750	-0.077	-0.077	0.000	0.000	0.000	0.000
197	A	1522	TYR	0	0.042	0.013	27.558	-0.010	-0.010	0.000	0.000	0.000	0.000
198	A	1523	PRO	0	-0.004	0.010	23.747	0.009	0.009	0.000	0.000	0.000	0.000
199	A	1524	THR	0	-0.021	-0.046	25.772	0.006	0.006	0.000	0.000	0.000	0.000
200	A	1525	PRO	0	0.025	0.007	28.107	0.005	0.005	0.000	0.000	0.000	0.000
201	A	1526	PHE	0	0.005	0.005	22.052	0.006	0.006	0.000	0.000	0.000	0.000
202	A	1527	LEU	0	-0.003	-0.006	21.810	0.007	0.007	0.000	0.000	0.000	0.000
203	A	1528	ALA	0	-0.022	-0.006	25.633	0.005	0.005	0.000	0.000	0.000	0.000
204	A	1529	PHE	0	-0.025	-0.004	27.068	0.007	0.007	0.000	0.000	0.000	0.000
205	A	1530	LEU	0	-0.015	-0.009	21.119	0.006	0.006	0.000	0.000	0.000	0.000
206	A	1531	ARG	1	1.003	0.995	25.768	0.064	0.064	0.000	0.000	0.000	0.000
207	A	1532	ARG	1	0.946	0.983	27.147	0.018	0.018	0.000	0.000	0.000	0.000
208	A	1533	VAL	0	-0.027	-0.015	26.500	0.006	0.006	0.000	0.000	0.000	0.000
209	A	1534	LYS	1	0.803	0.891	21.387	0.010	0.010	0.000	0.000	0.000	0.000
210	A	1535	THR	0	-0.060	-0.020	26.583	0.007	0.007	0.000	0.000	0.000	0.000
211	A	1536	CYS	0	-0.030	-0.024	29.628	0.004	0.004	0.000	0.000	0.000	0.000
212	A	1537	ASN	0	0.025	0.063	26.154	0.003	0.003	0.000	0.000	0.000	0.000
213	A	1538	PRO	0	-0.002	-0.004	28.960	0.001	0.001	0.000	0.000	0.000	0.000
214	A	1539	PRO	0	-0.019	-0.034	27.266	0.002	0.002	0.000	0.000	0.000	0.000
215	A	1540	ASP	-1	-0.959	-0.967	27.389	0.071	0.071	0.000	0.000	0.000	0.000
216	A	1541	ALA	0	-0.041	0.000	28.826	0.000	0.000	0.000	0.000	0.000	0.000
217	A	1542	GLY	0	0.011	0.008	27.483	0.006	0.006	0.000	0.000	0.000	0.000
218	A	1543	PRO	0	-0.017	-0.006	23.665	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	1544	ILE	0	-0.002	0.011	23.270	-0.006	-0.006	0.000	0.000	0.000	0.000
220	A	1545	VAL	0	0.006	0.017	24.628	0.002	0.002	0.000	0.000	0.000	0.000
221	A	1546	VAL	0	-0.022	-0.009	23.160	-0.007	-0.007	0.000	0.000	0.000	0.000
222	A	1547	HIS	0	0.066	0.053	25.432	0.005	0.005	0.000	0.000	0.000	0.000
223	A	1548	CYM	-1	-0.807	-0.819	25.768	-0.012	-0.012	0.000	0.000	0.000	0.000
224	A	1549	SER	0	-0.068	-0.066	27.879	0.001	0.001	0.000	0.000	0.000	0.000
225	A	1550	ALA	0	0.037	-0.001	25.948	0.004	0.004	0.000	0.000	0.000	0.000
226	A	1551	GLY	0	0.036	0.007	24.928	0.006	0.006	0.000	0.000	0.000	0.000
227	A	1552	VAL	0	0.010	-0.008	20.651	0.004	0.004	0.000	0.000	0.000	0.000
228	A	1553	GLY	0	0.013	0.019	20.130	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	1554	ARG	1	0.841	0.887	21.268	0.018	0.018	0.000	0.000	0.000	0.000
230	A	1555	THR	0	0.036	-0.031	21.428	-0.006	-0.006	0.000	0.000	0.000	0.000
231	A	1556	GLY	0	0.026	0.012	18.489	0.001	0.001	0.000	0.000	0.000	0.000
232	A	1557	CYS	0	-0.010	-0.008	17.627	-0.020	-0.020	0.000	0.000	0.000	0.000
233	A	1558	PHE	0	0.012	-0.008	18.888	-0.015	-0.015	0.000	0.000	0.000	0.000
234	A	1559	ILE	0	0.013	0.008	16.217	-0.005	-0.005	0.000	0.000	0.000	0.000
235	A	1560	VAL	0	0.017	0.007	12.878	-0.007	-0.007	0.000	0.000	0.000	0.000
236	A	1561	ILE	0	-0.023	0.013	15.176	-0.026	-0.026	0.000	0.000	0.000	0.000
237	A	1562	ASP	-1	-0.715	-0.795	17.303	-0.025	-0.025	0.000	0.000	0.000	0.000
238	A	1563	ALA	0	0.009	0.008	13.885	0.007	0.007	0.000	0.000	0.000	0.000
239	A	1564	MET	0	-0.036	-0.024	10.072	-0.045	-0.045	0.000	0.000	0.000	0.000
240	A	1565	LEU	0	0.014	0.013	13.922	-0.005	-0.005	0.000	0.000	0.000	0.000
241	A	1566	GLU	-1	-0.947	-0.979	16.412	0.019	0.019	0.000	0.000	0.000	0.000
242	A	1567	ARG	1	0.878	0.943	6.252	0.211	0.211	0.000	0.000	0.000	0.000
243	A	1568	ILE	0	0.021	0.012	13.668	0.032	0.032	0.000	0.000	0.000	0.000
244	A	1569	LYS	1	0.895	0.946	15.170	0.023	0.023	0.000	0.000	0.000	0.000
245	A	1570	THR	0	-0.082	-0.036	14.847	0.032	0.032	0.000	0.000	0.000	0.000
246	A	1571	GLU	-1	-0.863	-0.933	9.550	0.412	0.412	0.000	0.000	0.000	0.000
247	A	1572	LYS	1	0.906	0.976	12.996	0.027	0.027	0.000	0.000	0.000	0.000
248	A	1573	THR	0	0.058	0.033	9.202	-0.059	-0.059	0.000	0.000	0.000	0.000
249	A	1574	VAL	0	0.014	-0.005	10.077	0.100	0.100	0.000	0.000	0.000	0.000
250	A	1575	ASP	-1	-0.875	-0.935	4.084	-3.760	-3.536	-0.001	-0.049	-0.175	0.000
251	A	1576	VAL	0	0.014	0.004	7.495	0.106	0.106	0.000	0.000	0.000	0.000
252	A	1577	TYR	0	-0.012	-0.005	4.159	-0.157	0.229	0.015	-0.067	-0.334	0.000
253	A	1578	GLY	0	0.026	0.015	4.953	0.258	0.258	0.000	0.000	0.000	0.000
254	A	1579	HIS	0	-0.027	-0.020	5.535	0.458	0.458	0.000	0.000	0.000	0.000
255	A	1580	VAL	0	0.033	0.003	9.098	0.140	0.140	0.000	0.000	0.000	0.000
256	A	1581	THR	0	0.011	0.008	6.164	0.191	0.191	0.000	0.000	0.000	0.000
257	A	1582	LEU	0	-0.004	0.008	8.459	0.093	0.093	0.000	0.000	0.000	0.000
258	A	1583	MET	0	-0.012	0.010	9.628	0.033	0.033	0.000	0.000	0.000	0.000
259	A	1584	ARG	1	0.837	0.930	11.745	-0.050	-0.050	0.000	0.000	0.000	0.000
260	A	1585	SER	0	-0.052	-0.032	10.980	0.015	0.015	0.000	0.000	0.000	0.000
261	A	1586	GLN	0	0.023	0.022	13.065	-0.034	-0.034	0.000	0.000	0.000	0.000
262	A	1587	ARG	1	0.846	0.912	15.945	-0.058	-0.058	0.000	0.000	0.000	0.000
263	A	1588	ASN	0	0.031	0.017	16.934	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	1589	TYR	0	0.006	-0.016	17.560	-0.012	-0.012	0.000	0.000	0.000	0.000
265	A	1590	MET	0	-0.033	0.028	15.582	-0.018	-0.018	0.000	0.000	0.000	0.000
266	A	1591	VAL	0	-0.020	-0.012	15.375	-0.005	-0.005	0.000	0.000	0.000	0.000
267	A	1592	GLN	0	0.063	0.029	17.368	0.000	0.000	0.000	0.000	0.000	0.000
268	A	1593	THR	0	-0.007	0.004	20.007	0.003	0.003	0.000	0.000	0.000	0.000
269	A	1594	GLU	-1	-0.759	-0.864	17.531	-0.112	-0.112	0.000	0.000	0.000	0.000
270	A	1595	ASP	-1	-0.865	-0.930	19.026	-0.106	-0.106	0.000	0.000	0.000	0.000
271	A	1596	GLN	0	-0.040	-0.030	19.716	-0.008	-0.008	0.000	0.000	0.000	0.000
272	A	1597	TYR	0	0.004	-0.028	10.382	-0.007	-0.007	0.000	0.000	0.000	0.000
273	A	1598	GLY	0	0.034	0.026	16.255	-0.045	-0.045	0.000	0.000	0.000	0.000
274	A	1599	PHE	0	0.034	0.012	18.525	-0.014	-0.014	0.000	0.000	0.000	0.000
275	A	1600	ILE	0	-0.027	-0.029	14.863	-0.005	-0.005	0.000	0.000	0.000	0.000
276	A	1601	HIS	1	0.839	0.901	11.894	0.383	0.383	0.000	0.000	0.000	0.000
277	A	1602	GLU	-1	-0.839	-0.931	16.832	-0.186	-0.186	0.000	0.000	0.000	0.000
278	A	1603	ALA	0	-0.036	-0.024	19.965	0.009	0.009	0.000	0.000	0.000	0.000
279	A	1604	LEU	0	-0.011	-0.015	14.212	0.007	0.007	0.000	0.000	0.000	0.000
280	A	1605	LEU	0	-0.025	-0.011	18.186	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	1606	GLU	-1	-0.839	-0.894	19.355	-0.090	-0.090	0.000	0.000	0.000	0.000
282	A	1607	ALA	0	-0.007	-0.012	20.090	0.013	0.013	0.000	0.000	0.000	0.000
283	A	1608	VAL	0	-0.046	-0.016	17.132	0.011	0.011	0.000	0.000	0.000	0.000
284	A	1609	GLY	0	-0.018	0.005	20.548	0.009	0.009	0.000	0.000	0.000	0.000
285	A	1610	CYS	0	-0.104	-0.046	23.713	0.015	0.015	0.000	0.000	0.000	0.000
286	A	1611	GLY	0	0.033	0.022	24.991	0.000	0.000	0.000	0.000	0.000	0.000
287	A	1612	ASN	0	-0.054	-0.040	25.955	0.003	0.003	0.000	0.000	0.000	0.000
288	A	1613	THR	0	0.000	-0.026	28.445	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	1614	GLU	-1	-0.945	-0.956	31.551	-0.020	-0.020	0.000	0.000	0.000	0.000
290	A	1615	VAL	0	-0.027	-0.013	33.460	0.003	0.003	0.000	0.000	0.000	0.000
291	A	1616	PRO	0	0.052	0.027	35.786	0.000	0.000	0.000	0.000	0.000	0.000
292	A	1617	ALA	0	0.108	0.044	38.551	0.000	0.000	0.000	0.000	0.000	0.000
293	A	1618	ARG	1	0.930	0.961	42.238	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	1619	SER	0	-0.048	-0.027	39.263	0.002	0.002	0.000	0.000	0.000	0.000
295	A	1620	LEU	0	0.039	0.032	40.558	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	1621	TYR	0	0.018	0.011	41.891	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	1622	THR	0	-0.004	-0.010	40.845	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	1623	TYR	0	-0.013	-0.005	34.798	0.000	0.000	0.000	0.000	0.000	0.000
299	A	1624	ILE	0	0.013	0.002	39.772	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	1625	GLN	0	-0.031	-0.024	42.253	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	1626	LYS	1	0.942	0.986	36.019	0.023	0.023	0.000	0.000	0.000	0.000
302	A	1627	LEU	0	-0.017	-0.007	36.150	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	1628	ALA	0	-0.006	0.009	39.822	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	1629	GLN	0	-0.032	-0.016	41.474	0.000	0.000	0.000	0.000	0.000	0.000
305	A	1630	VAL	0	-0.007	-0.003	40.424	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	1631	GLU	-1	-0.937	-0.969	35.619	-0.023	-0.023	0.000	0.000	0.000	0.000
307	A	1632	PRO	0	-0.007	-0.011	38.321	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	1633	GLY	0	-0.007	0.011	36.513	0.000	0.000	0.000	0.000	0.000	0.000
309	A	1634	GLU	-1	-0.970	-0.980	33.375	-0.053	-0.053	0.000	0.000	0.000	0.000
310	A	1635	HIS	0	-0.047	-0.030	37.020	0.003	0.003	0.000	0.000	0.000	0.000
311	A	1636	VAL	0	-0.016	-0.002	38.211	0.002	0.002	0.000	0.000	0.000	0.000
312	A	1637	THR	0	0.001	-0.003	38.940	0.000	0.000	0.000	0.000	0.000	0.000
313	A	1638	GLY	0	0.043	0.019	36.873	-0.003	-0.003	0.000	0.000	0.000	0.000
314	A	1639	MET	0	-0.032	-0.018	36.827	-0.004	-0.004	0.000	0.000	0.000	0.000
315	A	1640	GLU	-1	-0.904	-0.953	38.612	-0.044	-0.044	0.000	0.000	0.000	0.000
316	A	1641	LEU	0	0.020	-0.007	33.239	-0.004	-0.004	0.000	0.000	0.000	0.000
317	A	1642	GLU	-1	-0.825	-0.898	33.418	-0.048	-0.048	0.000	0.000	0.000	0.000
318	A	1643	PHE	0	-0.008	0.000	34.039	-0.004	-0.004	0.000	0.000	0.000	0.000
319	A	1644	LYS	1	0.955	0.977	34.349	0.053	0.053	0.000	0.000	0.000	0.000
320	A	1645	ARG	1	0.920	0.975	29.012	0.061	0.061	0.000	0.000	0.000	0.000
321	A	1646	LEU	0	-0.052	-0.012	30.555	-0.005	-0.005	0.000	0.000	0.000	0.000
322	A	1647	ALA	0	-0.071	-0.018	29.747	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	1656	PHE	0	0.078	0.016	33.743	0.000	0.000	0.000	0.000	0.000	0.000
324	A	1657	ILE	0	0.014	0.001	37.652	0.002	0.002	0.000	0.000	0.000	0.000
325	A	1658	THR	0	-0.057	-0.046	40.575	0.002	0.002	0.000	0.000	0.000	0.000
326	A	1659	ALA	0	0.014	0.016	42.726	0.003	0.003	0.000	0.000	0.000	0.000
327	A	1660	SER	0	-0.076	-0.038	42.435	0.002	0.002	0.000	0.000	0.000	0.000
328	A	1661	LEU	0	0.034	0.022	44.766	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	1662	PRO	0	-0.007	-0.018	46.885	0.001	0.001	0.000	0.000	0.000	0.000
330	A	1663	CYS	0	0.010	0.016	49.730	0.001	0.001	0.000	0.000	0.000	0.000
331	A	1664	ASN	0	0.026	0.008	47.791	0.003	0.003	0.000	0.000	0.000	0.000
332	A	1665	LYS	1	0.896	0.936	48.454	0.042	0.042	0.000	0.000	0.000	0.000
333	A	1666	PHE	0	0.008	-0.002	51.825	0.000	0.000	0.000	0.000	0.000	0.000
334	A	1667	LYS	1	0.919	0.988	51.586	0.030	0.030	0.000	0.000	0.000	0.000
335	A	1668	ASN	0	0.010	0.034	47.669	0.000	0.000	0.000	0.000	0.000	0.000
336	A	1669	ARG	1	0.908	0.961	50.961	0.030	0.030	0.000	0.000	0.000	0.000
337	A	1670	LEU	0	-0.012	-0.019	47.321	0.000	0.000	0.000	0.000	0.000	0.000
338	A	1671	VAL	0	-0.007	-0.016	46.490	0.000	0.000	0.000	0.000	0.000	0.000
339	A	1672	ASN	0	0.004	-0.008	42.995	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	1673	ILE	0	-0.006	0.017	42.212	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	1674	LEU	0	-0.011	-0.001	42.153	0.003	0.003	0.000	0.000	0.000	0.000
342	A	1675	PRO	0	-0.060	-0.006	41.441	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	1676	TYR	0	0.013	-0.023	35.339	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	1677	GLU	-1	-0.823	-0.906	37.014	-0.044	-0.044	0.000	0.000	0.000	0.000
345	A	1678	SER	0	0.024	0.014	34.490	0.004	0.004	0.000	0.000	0.000	0.000
346	A	1679	SER	0	-0.036	-0.019	37.519	0.002	0.002	0.000	0.000	0.000	0.000
347	A	1680	ARG	1	0.833	0.965	39.954	0.041	0.041	0.000	0.000	0.000	0.000
348	A	1681	VAL	0	-0.009	0.002	43.057	0.001	0.001	0.000	0.000	0.000	0.000
349	A	1682	CYS	0	-0.033	-0.013	44.569	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	1683	LEU	0	-0.031	0.009	47.475	0.002	0.002	0.000	0.000	0.000	0.000
351	A	1684	GLN	0	-0.018	-0.016	51.216	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	1685	PRO	0	0.012	0.017	51.368	0.000	0.000	0.000	0.000	0.000	0.000
353	A	1686	ILE	0	0.019	0.005	53.899	0.001	0.001	0.000	0.000	0.000	0.000
354	A	1687	ARG	1	0.941	0.947	56.688	0.019	0.019	0.000	0.000	0.000	0.000
355	A	1688	GLY	0	0.008	0.007	58.007	0.000	0.000	0.000	0.000	0.000	0.000
356	A	1689	VAL	0	-0.030	-0.005	56.514	0.000	0.000	0.000	0.000	0.000	0.000
357	A	1690	GLU	-1	-0.897	-0.932	49.949	-0.032	-0.032	0.000	0.000	0.000	0.000
358	A	1691	GLY	0	0.051	0.023	50.460	0.000	0.000	0.000	0.000	0.000	0.000
359	A	1692	SER	0	-0.132	-0.091	51.537	0.000	0.000	0.000	0.000	0.000	0.000
360	A	1693	ASP	-1	-0.869	-0.942	47.897	-0.033	-0.033	0.000	0.000	0.000	0.000
361	A	1694	TYR	0	-0.029	-0.040	45.600	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	1695	ILE	0	0.033	0.018	48.650	0.001	0.001	0.000	0.000	0.000	0.000
363	A	1696	ASN	0	-0.002	-0.007	46.526	-0.002	-0.002	0.000	0.000	0.000	0.000
364	A	1697	ALA	0	0.037	0.005	46.957	0.001	0.001	0.000	0.000	0.000	0.000
365	A	1698	SER	0	-0.017	-0.004	41.613	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	1699	PHE	0	-0.002	-0.006	41.950	0.001	0.001	0.000	0.000	0.000	0.000
367	A	1700	ILE	0	-0.014	-0.004	40.496	-0.003	-0.003	0.000	0.000	0.000	0.000
368	A	1701	ASP	-1	-0.841	-0.933	37.543	-0.034	-0.034	0.000	0.000	0.000	0.000
369	A	1702	GLY	0	0.003	-0.007	40.524	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	1703	TYR	0	-0.073	-0.058	38.929	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	1704	ARG	1	0.879	0.916	40.154	0.012	0.012	0.000	0.000	0.000	0.000
372	A	1705	GLN	0	0.041	0.027	42.063	0.000	0.000	0.000	0.000	0.000	0.000
373	A	1706	GLN	0	-0.016	-0.014	36.301	0.000	0.000	0.000	0.000	0.000	0.000
374	A	1707	LYS	1	0.883	0.947	40.706	0.035	0.035	0.000	0.000	0.000	0.000
375	A	1708	ALA	0	0.024	0.034	43.320	0.001	0.001	0.000	0.000	0.000	0.000
376	A	1709	TYR	0	-0.043	-0.022	43.822	0.001	0.001	0.000	0.000	0.000	0.000
377	A	1710	ILE	0	0.011	0.008	45.315	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	1711	ALA	0	-0.001	0.011	44.197	0.001	0.001	0.000	0.000	0.000	0.000
379	A	1712	THR	0	-0.017	-0.027	46.095	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	1713	GLN	0	0.028	0.015	48.716	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	1714	GLY	0	0.003	-0.018	50.523	0.001	0.001	0.000	0.000	0.000	0.000
382	A	1715	PRO	0	0.016	0.017	54.090	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	1716	LEU	0	0.067	0.019	54.716	0.000	0.000	0.000	0.000	0.000	0.000
384	A	1717	ALA	0	0.064	0.029	58.213	0.001	0.001	0.000	0.000	0.000	0.000
385	A	1718	GLU	-1	-0.875	-0.951	57.864	-0.027	-0.027	0.000	0.000	0.000	0.000
386	A	1719	THR	0	-0.067	-0.021	54.349	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	1720	THR	0	-0.047	-0.023	57.240	0.000	0.000	0.000	0.000	0.000	0.000
388	A	1721	GLU	-1	-0.937	-0.972	59.302	-0.022	-0.022	0.000	0.000	0.000	0.000
389	A	1722	ASP	-1	-0.814	-0.920	54.617	-0.026	-0.026	0.000	0.000	0.000	0.000
390	A	1723	PHE	0	-0.016	0.001	53.813	0.000	0.000	0.000	0.000	0.000	0.000
391	A	1724	TRP	0	-0.022	-0.030	56.019	0.000	0.000	0.000	0.000	0.000	0.000
392	A	1725	ARG	1	0.834	0.926	54.758	0.024	0.024	0.000	0.000	0.000	0.000
393	A	1726	ALA	0	-0.007	-0.007	52.110	0.000	0.000	0.000	0.000	0.000	0.000
394	A	1727	LEU	0	-0.030	-0.004	53.306	0.000	0.000	0.000	0.000	0.000	0.000
395	A	1728	TRP	0	0.005	0.007	55.227	0.001	0.001	0.000	0.000	0.000	0.000
396	A	1729	GLU	-1	-0.817	-0.923	53.343	-0.022	-0.022	0.000	0.000	0.000	0.000
397	A	1730	ASN	0	-0.029	-0.020	49.174	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	1731	ASN	0	-0.012	-0.008	51.637	0.000	0.000	0.000	0.000	0.000	0.000
399	A	1732	SER	0	-0.036	0.008	52.205	0.000	0.000	0.000	0.000	0.000	0.000
400	A	1733	THR	0	0.007	-0.006	53.950	0.000	0.000	0.000	0.000	0.000	0.000
401	A	1734	ILE	0	-0.015	0.001	54.526	0.001	0.001	0.000	0.000	0.000	0.000
402	A	1735	VAL	0	-0.019	0.003	54.251	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	1736	VAL	0	0.004	0.003	52.356	0.001	0.001	0.000	0.000	0.000	0.000
404	A	1737	MET	0	-0.050	-0.011	53.337	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	1738	LEU	0	-0.022	-0.021	50.233	0.001	0.001	0.000	0.000	0.000	0.000
406	A	1739	THR	0	-0.011	-0.015	54.126	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	1740	LYS	1	0.965	1.005	56.263	0.019	0.019	0.000	0.000	0.000	0.000
408	A	1741	LEU	0	0.027	0.010	59.031	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	1742	ARG	1	0.944	0.962	61.097	0.021	0.021	0.000	0.000	0.000	0.000
410	A	1743	GLU	-1	-0.799	-0.894	56.483	-0.024	-0.024	0.000	0.000	0.000	0.000
411	A	1744	MET	0	-0.009	0.021	58.003	-0.001	-0.001	0.000	0.000	0.000	0.000
412	A	1745	GLY	0	-0.043	-0.012	60.579	0.000	0.000	0.000	0.000	0.000	0.000
413	A	1746	ARG	1	0.915	0.944	57.545	0.027	0.027	0.000	0.000	0.000	0.000
414	A	1747	GLU	-1	-0.937	-0.952	59.640	-0.023	-0.023	0.000	0.000	0.000	0.000
415	A	1748	LYS	1	0.901	0.956	53.653	0.028	0.028	0.000	0.000	0.000	0.000
416	A	1749	CYS	0	-0.041	-0.025	56.059	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	1750	HIS	0	0.033	0.046	58.252	0.001	0.001	0.000	0.000	0.000	0.000
418	A	1751	GLN	0	-0.036	-0.019	60.640	0.000	0.000	0.000	0.000	0.000	0.000
419	A	1752	TYR	0	0.010	0.005	57.491	0.001	0.001	0.000	0.000	0.000	0.000
420	A	1753	TRP	0	0.027	0.007	60.898	0.000	0.000	0.000	0.000	0.000	0.000
421	A	1754	PRO	0	-0.036	-0.009	64.695	0.000	0.000	0.000	0.000	0.000	0.000
422	A	1755	ALA	0	0.037	0.001	68.318	0.000	0.000	0.000	0.000	0.000	0.000
423	A	1756	GLU	-1	-0.893	-0.947	70.654	-0.013	-0.013	0.000	0.000	0.000	0.000
424	A	1757	ARG	1	0.903	0.964	72.974	0.013	0.013	0.000	0.000	0.000	0.000
425	A	1758	SER	0	0.013	0.004	71.725	0.000	0.000	0.000	0.000	0.000	0.000
426	A	1759	ALA	0	-0.019	-0.019	68.258	0.000	0.000	0.000	0.000	0.000	0.000
427	A	1760	ARG	1	0.945	0.982	67.387	0.016	0.016	0.000	0.000	0.000	0.000
428	A	1761	TYR	0	0.016	0.005	63.270	0.000	0.000	0.000	0.000	0.000	0.000
429	A	1762	GLN	0	0.024	-0.001	60.276	0.000	0.000	0.000	0.000	0.000	0.000
430	A	1763	TYR	0	-0.039	-0.028	62.224	0.001	0.001	0.000	0.000	0.000	0.000
431	A	1764	PHE	0	0.067	0.050	60.179	0.000	0.000	0.000	0.000	0.000	0.000
432	A	1765	VAL	0	-0.019	-0.008	65.208	0.000	0.000	0.000	0.000	0.000	0.000
433	A	1766	VAL	0	-0.006	0.009	64.148	0.000	0.000	0.000	0.000	0.000	0.000
434	A	1767	ASP	-1	-0.851	-0.932	67.188	-0.012	-0.012	0.000	0.000	0.000	0.000
435	A	1768	PRO	0	-0.004	-0.003	68.636	0.000	0.000	0.000	0.000	0.000	0.000
436	A	1769	MET	0	-0.060	-0.013	69.028	0.001	0.001	0.000	0.000	0.000	0.000
437	A	1770	ALA	0	0.035	0.015	69.023	0.001	0.001	0.000	0.000	0.000	0.000
438	A	1771	GLU	-1	-0.920	-0.973	67.533	-0.015	-0.015	0.000	0.000	0.000	0.000
439	A	1772	TYR	0	-0.042	-0.014	66.472	0.001	0.001	0.000	0.000	0.000	0.000
440	A	1773	ASN	0	-0.009	-0.017	66.355	-0.001	-0.001	0.000	0.000	0.000	0.000
441	A	1774	MET	0	-0.024	-0.007	63.485	0.001	0.001	0.000	0.000	0.000	0.000
442	A	1775	PRO	0	-0.009	-0.015	63.390	0.000	0.000	0.000	0.000	0.000	0.000
443	A	1776	GLN	0	0.083	0.045	59.236	-0.001	-0.001	0.000	0.000	0.000	0.000
444	A	1777	TYR	0	0.010	0.001	59.196	-0.001	-0.001	0.000	0.000	0.000	0.000
445	A	1778	ILE	0	0.000	0.012	61.222	0.001	0.001	0.000	0.000	0.000	0.000
446	A	1779	LEU	0	-0.029	-0.004	61.387	-0.001	-0.001	0.000	0.000	0.000	0.000
447	A	1780	ARG	1	0.890	0.939	62.470	0.017	0.017	0.000	0.000	0.000	0.000
448	A	1781	GLU	-1	-0.893	-0.942	63.329	-0.012	-0.012	0.000	0.000	0.000	0.000
449	A	1782	PHE	0	-0.019	-0.014	63.035	0.000	0.000	0.000	0.000	0.000	0.000
450	A	1783	LYS	1	0.966	0.969	65.390	0.011	0.011	0.000	0.000	0.000	0.000
451	A	1784	VAL	0	-0.017	0.013	61.551	0.000	0.000	0.000	0.000	0.000	0.000
452	A	1785	THR	0	0.034	-0.002	64.956	0.001	0.001	0.000	0.000	0.000	0.000
453	A	1786	ASP	-1	-0.821	-0.933	62.881	-0.016	-0.016	0.000	0.000	0.000	0.000
454	A	1787	ALA	0	-0.054	-0.035	65.426	0.001	0.001	0.000	0.000	0.000	0.000
455	A	1788	ARG	1	0.810	0.918	61.190	0.017	0.017	0.000	0.000	0.000	0.000
456	A	1789	ASP	-1	-0.845	-0.939	63.355	-0.014	-0.014	0.000	0.000	0.000	0.000
457	A	1790	GLY	0	-0.003	0.002	66.838	0.001	0.001	0.000	0.000	0.000	0.000
458	A	1791	GLN	0	-0.062	-0.015	62.670	0.001	0.001	0.000	0.000	0.000	0.000
459	A	1792	SER	0	-0.024	-0.008	65.800	0.000	0.000	0.000	0.000	0.000	0.000
460	A	1793	ARG	1	0.901	0.953	56.996	0.016	0.016	0.000	0.000	0.000	0.000
461	A	1794	THR	0	0.007	0.004	63.195	0.000	0.000	0.000	0.000	0.000	0.000
462	A	1795	VAL	0	-0.024	-0.008	58.959	0.000	0.000	0.000	0.000	0.000	0.000
463	A	1796	ARG	1	0.899	0.969	59.984	0.012	0.012	0.000	0.000	0.000	0.000
464	A	1797	GLN	0	0.007	0.003	58.765	-0.001	-0.001	0.000	0.000	0.000	0.000
465	A	1798	PHE	0	0.022	0.018	56.903	0.001	0.001	0.000	0.000	0.000	0.000
466	A	1799	GLN	0	0.006	-0.008	57.385	0.000	0.000	0.000	0.000	0.000	0.000
467	A	1800	PHE	0	0.007	0.013	55.813	0.001	0.001	0.000	0.000	0.000	0.000
468	A	1801	THR	0	-0.048	-0.041	57.822	-0.001	-0.001	0.000	0.000	0.000	0.000
469	A	1802	ASP	-1	-0.897	-0.957	58.637	-0.016	-0.016	0.000	0.000	0.000	0.000
470	A	1803	TRP	0	-0.060	-0.026	49.120	0.000	0.000	0.000	0.000	0.000	0.000
471	A	1804	PRO	0	-0.026	-0.013	54.794	0.000	0.000	0.000	0.000	0.000	0.000
472	A	1805	GLU	-1	-0.837	-0.928	55.775	-0.022	-0.022	0.000	0.000	0.000	0.000
473	A	1806	GLN	0	-0.053	-0.057	54.614	-0.001	-0.001	0.000	0.000	0.000	0.000
474	A	1807	GLY	0	0.030	0.037	51.504	0.001	0.001	0.000	0.000	0.000	0.000
475	A	1808	ALA	0	0.007	-0.001	49.774	0.000	0.000	0.000	0.000	0.000	0.000
476	A	1809	PRO	0	-0.006	-0.002	51.747	0.001	0.001	0.000	0.000	0.000	0.000
477	A	1810	LYS	1	0.921	0.957	52.530	0.019	0.019	0.000	0.000	0.000	0.000
478	A	1811	SER	0	-0.006	0.002	53.678	0.001	0.001	0.000	0.000	0.000	0.000
479	A	1812	GLY	0	0.019	-0.017	51.879	-0.001	-0.001	0.000	0.000	0.000	0.000
480	A	1813	GLU	-1	-0.946	-0.954	52.819	-0.012	-0.012	0.000	0.000	0.000	0.000
481	A	1814	GLY	0	0.031	0.013	55.643	0.000	0.000	0.000	0.000	0.000	0.000
482	A	1815	PHE	0	-0.010	-0.024	48.883	0.000	0.000	0.000	0.000	0.000	0.000
483	A	1816	ILE	0	0.002	-0.003	50.365	0.000	0.000	0.000	0.000	0.000	0.000
484	A	1817	ASP	-1	-0.906	-0.949	52.768	-0.012	-0.012	0.000	0.000	0.000	0.000
485	A	1818	PHE	0	0.011	0.006	53.591	0.000	0.000	0.000	0.000	0.000	0.000
486	A	1819	ILE	0	-0.001	-0.008	48.678	0.000	0.000	0.000	0.000	0.000	0.000
487	A	1820	GLY	0	-0.014	-0.006	52.593	0.000	0.000	0.000	0.000	0.000	0.000
488	A	1821	GLN	0	0.001	-0.012	54.245	0.000	0.000	0.000	0.000	0.000	0.000
489	A	1822	VAL	0	-0.009	0.014	53.376	0.000	0.000	0.000	0.000	0.000	0.000
490	A	1823	HIS	0	-0.002	-0.011	49.212	-0.001	-0.001	0.000	0.000	0.000	0.000
491	A	1824	LYS	1	0.930	0.969	53.466	0.011	0.011	0.000	0.000	0.000	0.000
492	A	1825	THR	0	-0.037	-0.029	56.545	0.001	0.001	0.000	0.000	0.000	0.000
493	A	1826	LYS	1	0.944	0.985	49.411	0.017	0.017	0.000	0.000	0.000	0.000
494	A	1827	GLU	-1	-0.949	-0.965	52.272	-0.011	-0.011	0.000	0.000	0.000	0.000
495	A	1828	GLN	0	-0.045	-0.022	55.919	0.000	0.000	0.000	0.000	0.000	0.000
496	A	1829	PHE	0	-0.035	-0.029	58.992	0.001	0.001	0.000	0.000	0.000	0.000
497	A	1830	GLY	0	-0.025	0.003	57.873	0.000	0.000	0.000	0.000	0.000	0.000
498	A	1831	GLN	0	-0.019	-0.027	55.948	0.000	0.000	0.000	0.000	0.000	0.000
499	A	1832	ASP	-1	-0.943	-0.968	51.338	-0.015	-0.015	0.000	0.000	0.000	0.000
500	A	1833	GLY	0	0.012	0.001	51.084	0.000	0.000	0.000	0.000	0.000	0.000
501	A	1834	PRO	0	-0.031	0.009	47.759	0.000	0.000	0.000	0.000	0.000	0.000
502	A	1835	ILE	0	0.000	0.009	49.302	0.001	0.001	0.000	0.000	0.000	0.000
503	A	1836	SER	0	-0.001	-0.022	49.368	-0.002	-0.002	0.000	0.000	0.000	0.000
504	A	1837	VAL	0	-0.031	-0.016	48.439	0.001	0.001	0.000	0.000	0.000	0.000
505	A	1838	HIS	0	0.067	0.034	49.389	-0.001	-0.001	0.000	0.000	0.000	0.000
506	A	1839	CYM	-1	-0.762	-0.782	49.536	-0.031	-0.031	0.000	0.000	0.000	0.000
507	A	1840	SER	0	-0.119	-0.084	51.036	0.001	0.001	0.000	0.000	0.000	0.000
508	A	1841	ALA	0	0.014	-0.011	47.511	0.000	0.000	0.000	0.000	0.000	0.000
509	A	1842	GLY	0	0.011	-0.016	48.029	-0.001	-0.001	0.000	0.000	0.000	0.000
510	A	1843	VAL	0	-0.001	-0.016	43.095	-0.001	-0.001	0.000	0.000	0.000	0.000
511	A	1844	GLY	0	-0.004	0.016	44.457	0.000	0.000	0.000	0.000	0.000	0.000
512	A	1845	ARG	1	0.922	0.945	45.924	0.026	0.026	0.000	0.000	0.000	0.000
513	A	1846	THR	0	0.038	-0.034	45.876	0.001	0.001	0.000	0.000	0.000	0.000
514	A	1847	GLY	0	0.030	0.000	43.267	0.001	0.001	0.000	0.000	0.000	0.000
515	A	1848	VAL	0	-0.017	0.005	43.523	0.000	0.000	0.000	0.000	0.000	0.000
516	A	1849	PHE	0	0.029	0.015	45.471	0.001	0.001	0.000	0.000	0.000	0.000
517	A	1850	ILE	0	0.018	0.020	42.306	0.001	0.001	0.000	0.000	0.000	0.000
518	A	1851	THR	0	0.005	-0.008	40.582	0.000	0.000	0.000	0.000	0.000	0.000
519	A	1852	LEU	0	-0.018	-0.008	42.439	0.001	0.001	0.000	0.000	0.000	0.000
520	A	1853	SER	0	-0.001	-0.004	45.039	0.002	0.002	0.000	0.000	0.000	0.000
521	A	1854	ILE	0	-0.037	-0.005	39.292	0.002	0.002	0.000	0.000	0.000	0.000
522	A	1855	VAL	0	-0.031	-0.030	39.824	0.002	0.002	0.000	0.000	0.000	0.000
523	A	1856	LEU	0	-0.005	-0.013	42.011	0.002	0.002	0.000	0.000	0.000	0.000
524	A	1857	GLU	-1	-0.820	-0.903	44.303	-0.013	-0.013	0.000	0.000	0.000	0.000
525	A	1858	ARG	1	0.879	0.946	33.823	0.026	0.026	0.000	0.000	0.000	0.000
526	A	1859	MET	0	-0.015	0.000	41.551	0.002	0.002	0.000	0.000	0.000	0.000
527	A	1860	ARG	1	0.936	0.970	43.094	0.010	0.010	0.000	0.000	0.000	0.000
528	A	1861	TYR	0	-0.052	-0.019	43.005	0.002	0.002	0.000	0.000	0.000	0.000
529	A	1862	GLU	-1	-0.835	-0.918	36.687	-0.016	-0.016	0.000	0.000	0.000	0.000
530	A	1863	GLY	0	0.000	0.028	39.681	0.001	0.001	0.000	0.000	0.000	0.000
531	A	1864	VAL	0	-0.054	-0.028	36.058	0.001	0.001	0.000	0.000	0.000	0.000
532	A	1865	VAL	0	-0.024	-0.021	38.146	-0.001	-0.001	0.000	0.000	0.000	0.000
533	A	1866	ASP	-1	-0.771	-0.891	32.297	-0.042	-0.042	0.000	0.000	0.000	0.000
534	A	1867	ILE	0	0.036	0.047	35.921	-0.002	-0.002	0.000	0.000	0.000	0.000
535	A	1868	PHE	0	0.016	0.019	29.673	-0.003	-0.003	0.000	0.000	0.000	0.000
536	A	1869	GLN	0	0.013	-0.011	28.327	-0.006	-0.006	0.000	0.000	0.000	0.000
537	A	1870	THR	0	-0.050	-0.045	32.833	-0.001	-0.001	0.000	0.000	0.000	0.000
538	A	1871	VAL	0	0.007	0.000	36.212	-0.001	-0.001	0.000	0.000	0.000	0.000
539	A	1872	LYS	1	0.949	0.980	28.566	0.086	0.086	0.000	0.000	0.000	0.000
540	A	1873	VAL	0	0.031	0.014	32.339	-0.003	-0.003	0.000	0.000	0.000	0.000
541	A	1874	LEU	0	0.008	0.035	33.974	-0.001	-0.001	0.000	0.000	0.000	0.000
542	A	1875	ARG	1	0.948	0.981	34.694	0.058	0.058	0.000	0.000	0.000	0.000
543	A	1876	THR	0	-0.107	-0.047	31.014	-0.004	-0.004	0.000	0.000	0.000	0.000
544	A	1877	GLN	0	0.029	0.024	33.913	0.002	0.002	0.000	0.000	0.000	0.000
545	A	1878	ARG	1	0.835	0.883	37.277	0.043	0.043	0.000	0.000	0.000	0.000
546	A	1879	PRO	0	0.006	0.033	37.506	-0.001	-0.001	0.000	0.000	0.000	0.000
547	A	1880	ALA	0	-0.010	-0.034	38.014	0.003	0.003	0.000	0.000	0.000	0.000
548	A	1881	MET	0	-0.049	0.000	39.440	0.003	0.003	0.000	0.000	0.000	0.000
549	A	1882	VAL	0	-0.066	-0.036	39.911	-0.002	-0.002	0.000	0.000	0.000	0.000
550	A	1883	GLN	0	-0.019	-0.001	41.177	-0.004	-0.004	0.000	0.000	0.000	0.000
551	A	1884	THR	0	-0.017	-0.016	42.638	-0.001	-0.001	0.000	0.000	0.000	0.000
552	A	1885	GLU	-1	-0.795	-0.912	40.729	-0.046	-0.046	0.000	0.000	0.000	0.000
553	A	1886	ASP	-1	-0.913	-0.952	42.893	-0.029	-0.029	0.000	0.000	0.000	0.000
554	A	1887	GLU	-1	-0.870	-0.952	44.770	-0.035	-0.035	0.000	0.000	0.000	0.000
555	A	1888	TYR	0	-0.035	-0.054	36.281	0.001	0.001	0.000	0.000	0.000	0.000
556	A	1889	GLN	0	0.033	0.002	42.478	0.002	0.002	0.000	0.000	0.000	0.000
557	A	1890	PHE	0	0.013	0.004	44.188	0.002	0.002	0.000	0.000	0.000	0.000
558	A	1891	CYS	0	-0.032	-0.005	42.639	0.001	0.001	0.000	0.000	0.000	0.000
559	A	1892	PHE	0	0.017	-0.006	37.978	0.002	0.002	0.000	0.000	0.000	0.000
560	A	1893	GLN	0	-0.058	-0.038	43.949	0.001	0.001	0.000	0.000	0.000	0.000
561	A	1894	ALA	0	0.017	-0.005	47.518	0.002	0.002	0.000	0.000	0.000	0.000
562	A	1895	ALA	0	0.005	0.003	44.033	0.002	0.002	0.000	0.000	0.000	0.000
563	A	1896	LEU	0	-0.011	-0.013	46.012	0.002	0.002	0.000	0.000	0.000	0.000
564	A	1897	GLU	-1	-0.776	-0.857	47.252	-0.014	-0.014	0.000	0.000	0.000	0.000
565	A	1898	TYR	0	-0.007	0.000	47.682	0.001	0.001	0.000	0.000	0.000	0.000
566	A	1899	LEU	0	-0.046	-0.008	45.308	0.001	0.001	0.000	0.000	0.000	0.000
567	A	1900	GLY	0	-0.033	-0.004	48.806	0.001	0.001	0.000	0.000	0.000	0.000
568	A	1901	SER	0	-0.075	-0.042	52.026	0.001	0.001	0.000	0.000	0.000	0.000

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