FMO DATABASE

FMODB ID: GY611

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	508
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10211192.041913
FMO2-HF: Nuclear repulsion	10002753.242227
FMO2-HF: Total energy	-208438.799687
FMO2-MP2: Total energy	-209041.724103

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.
0.908	2.67	-0.008	-0.839	-0.917	0.005

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 : 0.050 / q_NPA : 0.024

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	0.041	0.040	3.804	-0.017	1.584	-0.006	-0.811	-0.784	0.005
4	A	1348	PHE	0	-0.023	-0.035	6.122	0.964	0.964	0.000	0.000	0.000	0.000
5	A	1349	LEU	0	-0.025	0.010	8.380	0.061	0.061	0.000	0.000	0.000	0.000
6	A	1350	GLU	-1	-0.799	-0.912	11.588	-0.269	-0.269	0.000	0.000	0.000	0.000
7	A	1351	TYR	0	-0.012	-0.020	13.205	-0.022	-0.022	0.000	0.000	0.000	0.000
8	A	1352	LYS	1	0.935	0.964	15.983	0.278	0.278	0.000	0.000	0.000	0.000
9	A	1353	HIS	0	0.039	0.006	15.479	-0.008	-0.008	0.000	0.000	0.000	0.000
10	A	1354	PHE	0	-0.011	0.002	15.424	0.001	0.001	0.000	0.000	0.000	0.000
11	A	1355	VAL	0	0.027	0.025	17.223	0.020	0.020	0.000	0.000	0.000	0.000
12	A	1356	THR	0	-0.051	-0.024	20.246	0.027	0.027	0.000	0.000	0.000	0.000
13	A	1357	ARG	1	0.839	0.914	15.159	0.695	0.695	0.000	0.000	0.000	0.000
14	A	1358	THR	0	-0.023	0.002	19.970	0.024	0.024	0.000	0.000	0.000	0.000
15	A	1359	PHE	0	-0.031	-0.027	22.636	0.031	0.031	0.000	0.000	0.000	0.000
16	A	1360	PHE	0	-0.018	-0.014	25.024	0.029	0.029	0.000	0.000	0.000	0.000
17	A	1361	PRO	0	0.017	0.027	25.436	-0.023	-0.023	0.000	0.000	0.000	0.000
18	A	1389	THR	0	0.054	0.024	23.580	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	1390	HIS	0	0.019	-0.017	23.753	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	1391	PRO	0	0.002	-0.007	25.025	0.010	0.010	0.000	0.000	0.000	0.000
21	A	1392	LEU	0	-0.007	0.004	26.261	0.011	0.011	0.000	0.000	0.000	0.000
22	A	1393	LEU	0	-0.039	-0.009	20.504	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	1394	GLY	0	0.010	0.018	24.230	0.009	0.009	0.000	0.000	0.000	0.000
24	A	1395	GLU	-1	-0.864	-0.931	26.121	-0.071	-0.071	0.000	0.000	0.000	0.000
25	A	1396	TRP	0	-0.005	-0.011	29.504	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	1397	ASN	0	0.000	0.006	30.469	0.011	0.011	0.000	0.000	0.000	0.000
27	A	1398	ILE	0	-0.048	-0.026	34.161	0.001	0.001	0.000	0.000	0.000	0.000
28	A	1399	PRO	0	0.008	-0.009	37.498	0.002	0.002	0.000	0.000	0.000	0.000
29	A	1400	GLU	-1	-0.799	-0.895	36.232	-0.055	-0.055	0.000	0.000	0.000	0.000
30	A	1401	HIS	0	-0.044	-0.028	40.442	0.003	0.003	0.000	0.000	0.000	0.000
31	A	1402	CYS	0	-0.115	-0.031	42.261	0.001	0.001	0.000	0.000	0.000	0.000
32	A	1403	ARG	1	0.828	0.897	33.302	0.057	0.057	0.000	0.000	0.000	0.000
33	A	1404	PRO	0	-0.005	-0.008	41.078	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	1405	SER	0	0.071	0.045	42.954	0.001	0.001	0.000	0.000	0.000	0.000
35	A	1406	MET	0	-0.059	-0.030	40.208	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	1407	GLU	-1	-0.903	-0.950	37.357	-0.050	-0.050	0.000	0.000	0.000	0.000
37	A	1408	GLU	-1	-0.921	-0.934	40.495	-0.034	-0.034	0.000	0.000	0.000	0.000
38	A	1409	GLY	0	-0.001	-0.016	43.697	0.000	0.000	0.000	0.000	0.000	0.000
39	A	1410	ILE	0	0.003	-0.008	36.940	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	1411	SER	0	-0.003	0.007	40.071	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	1412	LEU	0	-0.010	-0.006	41.042	0.000	0.000	0.000	0.000	0.000	0.000
42	A	1413	PHE	0	0.007	0.000	39.665	0.000	0.000	0.000	0.000	0.000	0.000
43	A	1414	SER	0	0.013	-0.010	38.162	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	1415	SER	0	-0.042	-0.019	39.691	0.001	0.001	0.000	0.000	0.000	0.000
45	A	1416	LEU	0	-0.054	-0.012	42.526	0.001	0.001	0.000	0.000	0.000	0.000
46	A	1417	LEU	0	0.023	0.012	37.732	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	1418	ASN	0	-0.057	-0.015	36.889	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	1419	ASN	0	0.014	0.020	39.996	0.003	0.003	0.000	0.000	0.000	0.000
49	A	1420	LYS	1	0.930	0.937	42.222	0.045	0.045	0.000	0.000	0.000	0.000
50	A	1421	HIS	0	-0.056	-0.035	43.290	0.000	0.000	0.000	0.000	0.000	0.000
51	A	1422	PHE	0	0.021	0.015	42.777	0.001	0.001	0.000	0.000	0.000	0.000
52	A	1423	LEU	0	0.009	0.011	37.898	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	1424	ILE	0	0.037	0.022	41.514	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	1425	VAL	0	-0.013	-0.005	43.802	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	1426	PHE	0	-0.019	-0.013	40.271	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	1427	VAL	0	0.016	-0.005	39.715	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	1428	HIS	0	-0.013	-0.023	42.665	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	1429	ALA	0	-0.006	0.008	45.562	0.000	0.000	0.000	0.000	0.000	0.000
59	A	1430	LEU	0	0.007	0.003	41.839	0.000	0.000	0.000	0.000	0.000	0.000
60	A	1431	GLU	-1	-0.804	-0.907	40.968	-0.096	-0.096	0.000	0.000	0.000	0.000
61	A	1432	GLN	0	-0.041	-0.012	44.643	0.000	0.000	0.000	0.000	0.000	0.000
62	A	1433	GLN	0	-0.078	-0.031	46.738	0.003	0.003	0.000	0.000	0.000	0.000
63	A	1434	LYS	1	0.937	0.948	46.991	0.061	0.061	0.000	0.000	0.000	0.000
64	A	1435	ASP	-1	-0.815	-0.871	47.028	-0.079	-0.079	0.000	0.000	0.000	0.000
65	A	1436	PHE	0	0.034	0.040	39.692	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	1437	ALA	0	0.014	0.006	40.766	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	1438	VAL	0	0.089	0.032	36.762	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	1439	ARG	1	1.000	0.993	35.353	0.118	0.118	0.000	0.000	0.000	0.000
69	A	1440	ASP	-1	-0.812	-0.882	35.415	-0.115	-0.115	0.000	0.000	0.000	0.000
70	A	1441	ARG	1	0.789	0.895	37.104	0.091	0.091	0.000	0.000	0.000	0.000
71	A	1442	CYS	0	-0.035	-0.021	32.479	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	1443	SER	0	-0.013	-0.012	32.468	-0.009	-0.009	0.000	0.000	0.000	0.000
73	A	1444	LEU	0	0.013	0.002	33.311	0.000	0.000	0.000	0.000	0.000	0.000
74	A	1445	ALA	0	0.031	0.019	33.071	0.002	0.002	0.000	0.000	0.000	0.000
75	A	1446	SER	0	-0.019	-0.025	28.760	0.003	0.003	0.000	0.000	0.000	0.000
76	A	1447	LEU	0	-0.007	0.009	29.759	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	1448	LEU	0	0.012	0.007	31.918	0.006	0.006	0.000	0.000	0.000	0.000
78	A	1449	THR	0	-0.025	-0.004	27.487	0.004	0.004	0.000	0.000	0.000	0.000
79	A	1450	ILE	0	0.015	0.010	25.498	0.002	0.002	0.000	0.000	0.000	0.000
80	A	1451	ALA	0	-0.005	-0.002	28.518	0.006	0.006	0.000	0.000	0.000	0.000
81	A	1452	LEU	0	-0.051	-0.033	31.740	0.009	0.009	0.000	0.000	0.000	0.000
82	A	1453	HIS	0	0.078	0.068	23.518	-0.011	-0.011	0.000	0.000	0.000	0.000
83	A	1454	GLY	0	0.032	0.021	27.913	0.003	0.003	0.000	0.000	0.000	0.000
84	A	1455	LYS	1	0.835	0.903	29.582	0.062	0.062	0.000	0.000	0.000	0.000
85	A	1456	LEU	0	0.095	0.044	25.858	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	1457	GLU	-1	-0.872	-0.914	30.561	-0.040	-0.040	0.000	0.000	0.000	0.000
87	A	1458	TYR	0	-0.029	-0.041	33.377	0.000	0.000	0.000	0.000	0.000	0.000
88	A	1459	TYR	0	0.012	-0.013	30.316	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	1460	THR	0	0.024	0.002	31.723	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	1461	SER	0	-0.055	-0.026	33.731	0.001	0.001	0.000	0.000	0.000	0.000
91	A	1462	ILE	0	0.015	0.009	36.773	0.001	0.001	0.000	0.000	0.000	0.000
92	A	1463	MET	0	-0.026	-0.003	31.093	0.000	0.000	0.000	0.000	0.000	0.000
93	A	1464	LYS	1	0.881	0.941	36.158	0.055	0.055	0.000	0.000	0.000	0.000
94	A	1465	GLU	-1	-0.825	-0.892	38.103	-0.051	-0.051	0.000	0.000	0.000	0.000
95	A	1466	LEU	0	0.037	0.004	38.255	0.000	0.000	0.000	0.000	0.000	0.000
96	A	1467	LEU	0	-0.019	-0.014	35.125	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	1468	VAL	0	-0.023	-0.002	39.719	0.000	0.000	0.000	0.000	0.000	0.000
98	A	1469	ASP	-1	-0.821	-0.892	43.027	-0.059	-0.059	0.000	0.000	0.000	0.000
99	A	1470	LEU	0	-0.055	-0.023	39.195	0.000	0.000	0.000	0.000	0.000	0.000
100	A	1471	ILE	0	-0.025	-0.025	40.315	0.000	0.000	0.000	0.000	0.000	0.000
101	A	1472	ASP	-1	-0.808	-0.883	44.048	-0.051	-0.051	0.000	0.000	0.000	0.000
102	A	1473	ALA	0	-0.037	-0.001	46.156	0.002	0.002	0.000	0.000	0.000	0.000
103	A	1474	SER	0	-0.139	-0.077	44.667	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	1475	ALA	0	0.048	0.027	47.079	0.000	0.000	0.000	0.000	0.000	0.000
105	A	1476	ALA	0	-0.025	-0.005	49.609	0.002	0.002	0.000	0.000	0.000	0.000
106	A	1477	LYS	1	0.907	0.953	46.955	0.072	0.072	0.000	0.000	0.000	0.000
107	A	1478	ASN	0	0.047	0.017	46.025	0.001	0.001	0.000	0.000	0.000	0.000
108	A	1479	PRO	0	0.140	0.065	44.486	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	1480	LYS	1	0.795	0.903	41.712	0.063	0.063	0.000	0.000	0.000	0.000
110	A	1481	LEU	0	-0.092	-0.054	40.763	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	1482	MET	0	0.018	0.020	39.735	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	1483	LEU	0	0.029	0.027	35.182	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	1484	ARG	1	0.969	1.008	35.016	0.090	0.090	0.000	0.000	0.000	0.000
114	A	1485	ARG	1	0.822	0.903	34.992	0.104	0.104	0.000	0.000	0.000	0.000
115	A	1486	THR	0	0.028	0.012	32.194	0.000	0.000	0.000	0.000	0.000	0.000
116	A	1487	GLU	-1	-0.885	-0.926	35.108	-0.115	-0.115	0.000	0.000	0.000	0.000
117	A	1488	SER	0	-0.015	-0.011	37.281	0.007	0.007	0.000	0.000	0.000	0.000
118	A	1489	VAL	0	0.009	0.002	36.436	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	1490	VAL	0	0.056	0.020	35.226	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	1491	GLU	-1	-0.831	-0.893	34.484	-0.119	-0.119	0.000	0.000	0.000	0.000
121	A	1492	LYS	1	0.847	0.925	27.270	0.198	0.198	0.000	0.000	0.000	0.000
122	A	1493	MET	0	-0.010	-0.002	30.366	-0.009	-0.009	0.000	0.000	0.000	0.000
123	A	1494	LEU	0	0.028	0.022	30.272	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	1495	THR	0	-0.050	-0.027	26.497	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	1496	ASN	0	0.001	0.014	25.895	-0.031	-0.031	0.000	0.000	0.000	0.000
126	A	1497	TRP	0	0.046	0.024	25.533	-0.010	-0.010	0.000	0.000	0.000	0.000
127	A	1498	MET	0	-0.015	0.004	25.562	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	1499	SER	0	-0.036	-0.045	21.890	-0.016	-0.016	0.000	0.000	0.000	0.000
129	A	1500	ILE	0	-0.020	-0.006	20.909	-0.021	-0.021	0.000	0.000	0.000	0.000
130	A	1501	CYS	0	-0.040	-0.017	21.286	0.006	0.006	0.000	0.000	0.000	0.000
131	A	1502	MET	0	-0.047	-0.014	20.331	0.018	0.018	0.000	0.000	0.000	0.000
132	A	1503	TYR	0	0.013	0.013	13.026	-0.029	-0.029	0.000	0.000	0.000	0.000
133	A	1504	GLY	0	0.043	0.017	15.474	-0.032	-0.032	0.000	0.000	0.000	0.000
134	A	1505	CYS	0	0.010	0.002	15.722	0.013	0.013	0.000	0.000	0.000	0.000
135	A	1506	LEU	0	-0.029	-0.006	13.755	-0.011	-0.011	0.000	0.000	0.000	0.000
136	A	1507	ARG	1	0.897	0.944	8.804	0.521	0.521	0.000	0.000	0.000	0.000
137	A	1508	GLU	-1	-0.805	-0.869	10.940	0.111	0.111	0.000	0.000	0.000	0.000
138	A	1509	THR	0	-0.019	-0.021	12.938	0.043	0.043	0.000	0.000	0.000	0.000
139	A	1510	VAL	0	-0.011	-0.009	13.409	-0.030	-0.030	0.000	0.000	0.000	0.000
140	A	1511	GLY	0	0.012	-0.006	10.976	-0.047	-0.047	0.000	0.000	0.000	0.000
141	A	1512	GLU	-1	-0.904	-0.953	7.396	-0.284	-0.284	0.000	0.000	0.000	0.000
142	A	1513	PRO	0	0.004	-0.004	9.459	-0.107	-0.107	0.000	0.000	0.000	0.000
143	A	1514	PHE	0	0.012	0.005	12.544	-0.017	-0.017	0.000	0.000	0.000	0.000
144	A	1515	PHE	0	0.072	0.026	5.925	-0.175	-0.175	0.000	0.000	0.000	0.000
145	A	1516	LEU	0	0.030	0.018	8.590	-0.040	-0.040	0.000	0.000	0.000	0.000
146	A	1517	LEU	0	-0.012	-0.002	11.092	0.071	0.071	0.000	0.000	0.000	0.000
147	A	1518	LEU	0	-0.011	-0.003	12.448	0.055	0.055	0.000	0.000	0.000	0.000
148	A	1519	CYS	0	-0.017	-0.007	9.349	-0.018	-0.018	0.000	0.000	0.000	0.000
149	A	1520	ALA	0	-0.030	-0.012	12.054	0.100	0.100	0.000	0.000	0.000	0.000
150	A	1521	ILE	0	-0.028	-0.029	15.135	0.077	0.077	0.000	0.000	0.000	0.000
151	A	1522	LYS	1	0.808	0.884	13.290	0.744	0.744	0.000	0.000	0.000	0.000
152	A	1523	GLN	0	0.015	0.011	13.852	0.116	0.116	0.000	0.000	0.000	0.000
153	A	1524	GLN	0	0.006	-0.002	16.309	0.053	0.053	0.000	0.000	0.000	0.000
154	A	1525	ILE	0	-0.001	-0.009	19.665	0.041	0.041	0.000	0.000	0.000	0.000
155	A	1526	ASN	0	0.044	0.027	16.678	0.059	0.059	0.000	0.000	0.000	0.000
156	A	1527	LYS	1	0.835	0.928	18.654	0.261	0.261	0.000	0.000	0.000	0.000
157	A	1528	GLY	0	-0.057	-0.034	22.419	0.028	0.028	0.000	0.000	0.000	0.000
158	A	1529	SER	0	0.020	0.014	24.608	-0.010	-0.010	0.000	0.000	0.000	0.000
159	A	1530	ILE	0	0.012	-0.012	21.940	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	1531	ASP	-1	-0.799	-0.882	26.569	-0.160	-0.160	0.000	0.000	0.000	0.000
161	A	1532	ALA	0	0.016	-0.005	27.364	-0.014	-0.014	0.000	0.000	0.000	0.000
162	A	1533	ILE	0	-0.031	-0.004	28.444	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	1534	THR	0	-0.087	-0.077	30.564	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	1535	GLY	0	0.069	0.044	27.209	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	1536	LYS	1	0.841	0.922	27.036	0.150	0.150	0.000	0.000	0.000	0.000
166	A	1537	ALA	0	0.063	0.045	25.641	0.000	0.000	0.000	0.000	0.000	0.000
167	A	1538	ARG	1	0.927	0.969	27.278	0.145	0.145	0.000	0.000	0.000	0.000
168	A	1539	TYR	0	-0.002	-0.002	24.192	0.020	0.020	0.000	0.000	0.000	0.000
169	A	1540	THR	0	0.075	0.003	24.756	-0.018	-0.018	0.000	0.000	0.000	0.000
170	A	1541	LEU	0	-0.019	-0.008	22.929	0.016	0.016	0.000	0.000	0.000	0.000
171	A	1542	ASN	0	-0.004	-0.013	26.686	0.028	0.028	0.000	0.000	0.000	0.000
172	A	1543	GLU	-1	-0.805	-0.897	29.116	-0.125	-0.125	0.000	0.000	0.000	0.000
173	A	1544	GLU	-1	-0.896	-0.940	32.109	-0.164	-0.164	0.000	0.000	0.000	0.000
174	A	1545	TRP	0	0.005	0.000	27.471	0.001	0.001	0.000	0.000	0.000	0.000
175	A	1546	LEU	0	-0.023	0.001	29.617	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	1547	LEU	0	0.027	0.003	30.412	0.007	0.007	0.000	0.000	0.000	0.000
177	A	1548	ARG	1	0.748	0.852	32.355	0.134	0.134	0.000	0.000	0.000	0.000
178	A	1549	GLU	-1	-0.823	-0.900	35.115	-0.092	-0.092	0.000	0.000	0.000	0.000
179	A	1550	ASN	0	-0.106	-0.056	35.146	-0.009	-0.009	0.000	0.000	0.000	0.000
180	A	1551	ILE	0	0.038	0.017	33.879	0.005	0.005	0.000	0.000	0.000	0.000
181	A	1552	GLU	-1	-0.913	-0.940	33.709	-0.078	-0.078	0.000	0.000	0.000	0.000
182	A	1553	ALA	0	-0.023	-0.020	29.560	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	1554	LYS	1	0.840	0.913	30.011	0.081	0.081	0.000	0.000	0.000	0.000
184	A	1555	PRO	0	-0.015	-0.017	25.209	-0.007	-0.007	0.000	0.000	0.000	0.000
185	A	1556	ARG	1	0.813	0.892	25.180	0.101	0.101	0.000	0.000	0.000	0.000
186	A	1557	ASN	0	-0.049	-0.036	22.594	-0.030	-0.030	0.000	0.000	0.000	0.000
187	A	1558	LEU	0	0.004	0.005	22.640	0.012	0.012	0.000	0.000	0.000	0.000
188	A	1559	ASN	0	-0.009	-0.004	21.950	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	1560	VAL	0	0.015	0.009	20.233	0.003	0.003	0.000	0.000	0.000	0.000
190	A	1561	SER	0	0.005	-0.002	20.815	0.020	0.020	0.000	0.000	0.000	0.000
191	A	1562	PHE	0	0.013	0.009	16.041	-0.025	-0.025	0.000	0.000	0.000	0.000
192	A	1563	GLN	0	0.102	0.050	19.945	0.005	0.005	0.000	0.000	0.000	0.000
193	A	1564	GLY	0	-0.034	-0.010	20.481	0.018	0.018	0.000	0.000	0.000	0.000
194	A	1565	CYS	0	-0.069	-0.047	15.310	-0.022	-0.022	0.000	0.000	0.000	0.000
195	A	1566	GLY	0	0.038	0.020	15.324	-0.007	-0.007	0.000	0.000	0.000	0.000
196	A	1567	MET	0	-0.046	-0.006	17.258	-0.008	-0.008	0.000	0.000	0.000	0.000
197	A	1568	ASP	-1	-0.946	-0.960	16.480	0.084	0.084	0.000	0.000	0.000	0.000
198	A	1569	SER	0	-0.031	-0.010	19.226	-0.025	-0.025	0.000	0.000	0.000	0.000
199	A	1570	LEU	0	0.024	0.008	14.448	0.021	0.021	0.000	0.000	0.000	0.000
200	A	1571	SER	0	-0.018	-0.009	18.094	-0.021	-0.021	0.000	0.000	0.000	0.000
201	A	1572	VAL	0	0.003	0.004	16.965	-0.020	-0.020	0.000	0.000	0.000	0.000
202	A	1573	ARG	1	0.891	0.957	18.746	0.198	0.198	0.000	0.000	0.000	0.000
203	A	1574	ALA	0	-0.020	-0.013	20.143	-0.035	-0.035	0.000	0.000	0.000	0.000
204	A	1575	MET	0	-0.058	-0.031	22.831	0.016	0.016	0.000	0.000	0.000	0.000
205	A	1576	ASP	-1	-0.766	-0.863	26.180	-0.101	-0.101	0.000	0.000	0.000	0.000
206	A	1577	THR	0	-0.028	-0.036	29.523	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	1578	ASP	-1	-0.808	-0.869	24.000	-0.223	-0.223	0.000	0.000	0.000	0.000
208	A	1579	THR	0	0.003	-0.022	27.180	0.009	0.009	0.000	0.000	0.000	0.000
209	A	1580	LEU	0	0.044	0.006	26.208	-0.012	-0.012	0.000	0.000	0.000	0.000
210	A	1581	THR	0	0.000	-0.016	24.351	-0.011	-0.011	0.000	0.000	0.000	0.000
211	A	1582	GLN	0	0.039	0.021	22.704	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	1583	VAL	0	-0.036	-0.014	21.415	-0.026	-0.026	0.000	0.000	0.000	0.000
213	A	1584	LYS	1	0.855	0.921	20.894	0.168	0.168	0.000	0.000	0.000	0.000
214	A	1585	GLU	-1	-0.898	-0.950	18.721	-0.390	-0.390	0.000	0.000	0.000	0.000
215	A	1586	LYS	1	0.813	0.877	16.967	0.217	0.217	0.000	0.000	0.000	0.000
216	A	1587	ILE	0	-0.024	-0.010	16.439	-0.016	-0.016	0.000	0.000	0.000	0.000
217	A	1588	LEU	0	0.014	0.005	15.605	-0.008	-0.008	0.000	0.000	0.000	0.000
218	A	1589	GLU	-1	-0.853	-0.916	12.499	-0.726	-0.726	0.000	0.000	0.000	0.000
219	A	1590	ALA	0	-0.094	-0.035	11.108	-0.141	-0.141	0.000	0.000	0.000	0.000
220	A	1591	PHE	0	0.040	0.010	11.501	0.011	0.011	0.000	0.000	0.000	0.000
221	A	1592	CYS	0	-0.048	-0.005	10.325	0.098	0.098	0.000	0.000	0.000	0.000
222	A	1593	LYS	1	0.896	0.948	5.961	0.857	0.857	0.000	0.000	0.000	0.000
223	A	1594	ASN	0	-0.043	-0.028	4.089	-1.431	-1.327	-0.001	-0.027	-0.078	0.000
224	A	1595	VAL	0	0.016	0.011	4.922	0.276	0.333	-0.001	-0.001	-0.055	0.000
225	A	1596	PRO	0	0.002	0.024	6.757	-0.286	-0.286	0.000	0.000	0.000	0.000
226	A	1597	TYR	0	0.093	0.035	8.398	0.342	0.342	0.000	0.000	0.000	0.000
227	A	1598	SER	0	-0.087	-0.064	11.649	0.198	0.198	0.000	0.000	0.000	0.000
228	A	1599	GLN	0	-0.052	-0.035	10.751	0.058	0.058	0.000	0.000	0.000	0.000
229	A	1600	TRP	0	-0.045	-0.023	9.374	0.151	0.151	0.000	0.000	0.000	0.000
230	A	1601	PRO	0	0.016	0.006	14.203	0.028	0.028	0.000	0.000	0.000	0.000
231	A	1602	ARG	1	0.860	0.934	15.471	0.484	0.484	0.000	0.000	0.000	0.000
232	A	1603	ALA	0	0.041	0.015	20.145	0.025	0.025	0.000	0.000	0.000	0.000
233	A	1604	GLU	-1	-0.934	-0.979	22.236	-0.262	-0.262	0.000	0.000	0.000	0.000
234	A	1605	ASP	-1	-0.854	-0.914	21.713	-0.256	-0.256	0.000	0.000	0.000	0.000
235	A	1606	VAL	0	-0.069	-0.040	20.506	0.021	0.021	0.000	0.000	0.000	0.000
236	A	1607	ASP	-1	-0.768	-0.883	23.842	-0.131	-0.131	0.000	0.000	0.000	0.000
237	A	1608	LEU	0	-0.019	-0.014	23.774	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	1609	GLU	-1	-0.877	-0.899	26.696	-0.057	-0.057	0.000	0.000	0.000	0.000
239	A	1610	TRP	0	0.023	0.003	28.474	0.001	0.001	0.000	0.000	0.000	0.000
240	A	1611	PHE	0	0.010	-0.009	28.045	0.005	0.005	0.000	0.000	0.000	0.000
241	A	1612	ALA	0	-0.021	0.012	32.508	0.004	0.004	0.000	0.000	0.000	0.000
242	A	1613	SER	0	0.003	-0.022	35.334	0.005	0.005	0.000	0.000	0.000	0.000
243	A	1614	SER	0	0.009	0.010	36.351	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	1615	THR	0	-0.043	-0.026	38.452	0.001	0.001	0.000	0.000	0.000	0.000
245	A	1616	GLN	0	-0.031	-0.007	38.652	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	1617	SER	0	-0.030	-0.021	33.477	0.002	0.002	0.000	0.000	0.000	0.000
247	A	1618	TYR	0	-0.033	-0.027	33.772	0.000	0.000	0.000	0.000	0.000	0.000
248	A	1619	VAL	0	0.011	0.009	30.618	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	1620	LEU	0	-0.032	-0.015	28.640	0.001	0.001	0.000	0.000	0.000	0.000
250	A	1621	ARG	1	0.884	0.925	29.421	0.099	0.099	0.000	0.000	0.000	0.000
251	A	1622	ASP	-1	-0.779	-0.883	28.892	-0.175	-0.175	0.000	0.000	0.000	0.000
252	A	1623	LEU	0	-0.034	-0.024	31.747	0.006	0.006	0.000	0.000	0.000	0.000
253	A	1624	ASP	-1	-0.771	-0.833	35.345	-0.093	-0.093	0.000	0.000	0.000	0.000
254	A	1625	ASP	-1	-0.928	-0.964	37.806	-0.073	-0.073	0.000	0.000	0.000	0.000
255	A	1626	THR	0	-0.085	-0.055	37.969	0.003	0.003	0.000	0.000	0.000	0.000
256	A	1627	SER	0	-0.015	-0.020	37.263	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	1628	VAL	0	0.019	0.015	39.653	0.005	0.005	0.000	0.000	0.000	0.000
258	A	1629	VAL	0	-0.049	-0.043	41.313	-0.005	-0.005	0.000	0.000	0.000	0.000
259	A	1630	GLU	-1	-0.819	-0.899	41.394	-0.084	-0.084	0.000	0.000	0.000	0.000
260	A	1631	ASP	-1	-0.867	-0.930	44.330	-0.077	-0.077	0.000	0.000	0.000	0.000
261	A	1632	GLY	0	-0.052	-0.020	46.789	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	1633	ARG	1	0.861	0.925	38.182	0.111	0.111	0.000	0.000	0.000	0.000
263	A	1634	LYS	1	0.958	0.988	39.148	0.096	0.096	0.000	0.000	0.000	0.000
264	A	1635	LYS	1	0.789	0.894	36.201	0.088	0.088	0.000	0.000	0.000	0.000
265	A	1636	LEU	0	-0.020	-0.009	31.267	0.002	0.002	0.000	0.000	0.000	0.000
266	A	1637	ASN	0	-0.001	0.010	33.060	0.004	0.004	0.000	0.000	0.000	0.000
267	A	1638	THR	0	-0.016	-0.013	30.773	-0.007	-0.007	0.000	0.000	0.000	0.000
268	A	1639	LEU	0	0.050	0.028	26.398	0.008	0.008	0.000	0.000	0.000	0.000
269	A	1640	ALA	0	-0.005	-0.016	30.285	0.010	0.010	0.000	0.000	0.000	0.000
270	A	1641	HIS	0	-0.102	-0.041	33.511	0.007	0.007	0.000	0.000	0.000	0.000
271	A	1642	TYR	0	0.013	-0.026	32.786	0.004	0.004	0.000	0.000	0.000	0.000
272	A	1643	LYS	1	0.858	0.937	34.908	0.068	0.068	0.000	0.000	0.000	0.000
273	A	1644	ILE	0	0.022	0.022	28.941	0.007	0.007	0.000	0.000	0.000	0.000
274	A	1645	PRO	0	0.005	0.006	31.472	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	1646	GLU	-1	-0.793	-0.897	27.123	-0.078	-0.078	0.000	0.000	0.000	0.000
276	A	1647	GLY	0	-0.021	-0.004	26.508	0.009	0.009	0.000	0.000	0.000	0.000
277	A	1648	ALA	0	-0.038	-0.008	27.590	0.008	0.008	0.000	0.000	0.000	0.000
278	A	1649	SER	0	0.023	0.005	26.603	-0.005	-0.005	0.000	0.000	0.000	0.000
279	A	1650	LEU	0	-0.019	-0.020	24.617	-0.004	-0.004	0.000	0.000	0.000	0.000
280	A	1651	ALA	0	0.009	-0.006	24.663	0.005	0.005	0.000	0.000	0.000	0.000
281	A	1652	MET	0	-0.012	0.026	19.953	-0.012	-0.012	0.000	0.000	0.000	0.000
282	A	1653	SER	0	-0.027	-0.036	22.905	0.013	0.013	0.000	0.000	0.000	0.000
283	A	1654	LEU	0	0.020	0.011	20.381	-0.011	-0.011	0.000	0.000	0.000	0.000
284	A	1655	THR	0	-0.028	0.001	24.352	0.015	0.015	0.000	0.000	0.000	0.000
285	A	1670	THR	0	-0.005	-0.026	35.069	0.005	0.005	0.000	0.000	0.000	0.000
286	A	1671	GLU	-1	-0.820	-0.890	36.759	-0.121	-0.121	0.000	0.000	0.000	0.000
287	A	1672	LYS	1	0.838	0.902	39.301	0.116	0.116	0.000	0.000	0.000	0.000
288	A	1673	TYR	0	0.026	0.007	36.456	0.007	0.007	0.000	0.000	0.000	0.000
289	A	1674	PHE	0	-0.049	-0.005	36.315	-0.008	-0.008	0.000	0.000	0.000	0.000
290	A	1675	HIS	0	0.039	0.030	28.936	-0.004	-0.004	0.000	0.000	0.000	0.000
291	A	1676	LEU	0	-0.016	-0.012	30.340	0.008	0.008	0.000	0.000	0.000	0.000
292	A	1677	VAL	0	-0.013	0.012	34.747	0.008	0.008	0.000	0.000	0.000	0.000
293	A	1697	LYS	1	0.969	0.969	42.981	0.081	0.081	0.000	0.000	0.000	0.000
294	A	1698	VAL	0	0.024	0.016	42.532	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	1699	LEU	0	-0.033	-0.005	35.194	0.001	0.001	0.000	0.000	0.000	0.000
296	A	1700	PRO	0	-0.004	-0.009	39.349	0.003	0.003	0.000	0.000	0.000	0.000
297	A	1701	GLU	-1	-0.780	-0.910	38.197	-0.088	-0.088	0.000	0.000	0.000	0.000
298	A	1702	ILE	0	-0.014	-0.005	36.334	-0.004	-0.004	0.000	0.000	0.000	0.000
299	A	1703	TYR	0	-0.032	-0.032	34.218	-0.004	-0.004	0.000	0.000	0.000	0.000
300	A	1704	LEU	0	0.031	0.027	33.159	-0.011	-0.011	0.000	0.000	0.000	0.000
301	A	1705	THR	0	0.050	0.015	32.844	-0.009	-0.009	0.000	0.000	0.000	0.000
302	A	1706	ARG	1	0.809	0.934	29.820	0.137	0.137	0.000	0.000	0.000	0.000
303	A	1707	LEU	0	0.001	0.009	28.295	-0.015	-0.015	0.000	0.000	0.000	0.000
304	A	1708	LEU	0	-0.001	-0.001	28.176	-0.011	-0.011	0.000	0.000	0.000	0.000
305	A	1709	SER	0	-0.019	-0.014	26.816	0.000	0.000	0.000	0.000	0.000	0.000
306	A	1710	THR	0	-0.031	-0.014	22.942	-0.008	-0.008	0.000	0.000	0.000	0.000
307	A	1711	LYS	1	0.817	0.899	23.231	0.124	0.124	0.000	0.000	0.000	0.000
308	A	1712	GLY	0	-0.023	-0.014	24.393	-0.003	-0.003	0.000	0.000	0.000	0.000
309	A	1713	THR	0	-0.075	-0.038	19.574	0.009	0.009	0.000	0.000	0.000	0.000
310	A	1714	LEU	0	-0.005	-0.006	18.227	-0.003	-0.003	0.000	0.000	0.000	0.000
311	A	1715	GLN	0	-0.020	0.005	20.075	-0.015	-0.015	0.000	0.000	0.000	0.000
312	A	1716	LYS	1	0.895	0.927	18.185	0.102	0.102	0.000	0.000	0.000	0.000
313	A	1717	PHE	0	0.033	0.007	13.450	0.006	0.006	0.000	0.000	0.000	0.000
314	A	1718	LEU	0	-0.012	-0.006	17.462	-0.021	-0.021	0.000	0.000	0.000	0.000
315	A	1719	ASP	-1	-0.801	-0.879	19.934	-0.147	-0.147	0.000	0.000	0.000	0.000
316	A	1720	ASP	-1	-0.844	-0.901	16.543	-0.121	-0.121	0.000	0.000	0.000	0.000
317	A	1721	LEU	0	-0.013	0.007	15.620	0.004	0.004	0.000	0.000	0.000	0.000
318	A	1722	PHE	0	0.020	-0.006	17.877	0.010	0.010	0.000	0.000	0.000	0.000
319	A	1723	LYS	1	0.933	0.977	20.624	0.083	0.083	0.000	0.000	0.000	0.000
320	A	1724	ALA	0	-0.033	-0.004	16.862	0.020	0.020	0.000	0.000	0.000	0.000
321	A	1725	ILE	0	-0.039	-0.016	18.810	0.009	0.009	0.000	0.000	0.000	0.000
322	A	1726	LEU	0	-0.076	-0.029	20.773	0.015	0.015	0.000	0.000	0.000	0.000
323	A	1727	SER	0	-0.042	-0.047	22.014	0.026	0.026	0.000	0.000	0.000	0.000
324	A	1728	ILE	0	0.015	0.014	22.593	-0.011	-0.011	0.000	0.000	0.000	0.000
325	A	1729	ARG	1	0.781	0.880	15.228	-0.050	-0.050	0.000	0.000	0.000	0.000
326	A	1730	GLU	-1	-0.909	-0.970	21.900	0.026	0.026	0.000	0.000	0.000	0.000
327	A	1731	ASP	-1	-0.840	-0.898	19.359	0.091	0.091	0.000	0.000	0.000	0.000
328	A	1732	LYS	1	0.755	0.861	16.528	-0.061	-0.061	0.000	0.000	0.000	0.000
329	A	1733	PRO	0	0.048	0.034	22.176	-0.020	-0.020	0.000	0.000	0.000	0.000
330	A	1734	PRO	0	0.014	0.013	23.854	-0.003	-0.003	0.000	0.000	0.000	0.000
331	A	1735	LEU	0	0.031	0.012	25.051	-0.004	-0.004	0.000	0.000	0.000	0.000
332	A	1736	ALA	0	0.062	0.023	25.728	0.000	0.000	0.000	0.000	0.000	0.000
333	A	1737	VAL	0	0.020	-0.003	25.241	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	1738	LYS	1	0.792	0.877	28.125	0.045	0.045	0.000	0.000	0.000	0.000
335	A	1739	TYR	0	-0.038	-0.042	30.559	0.000	0.000	0.000	0.000	0.000	0.000
336	A	1740	PHE	0	-0.001	-0.016	31.245	0.001	0.001	0.000	0.000	0.000	0.000
337	A	1741	PHE	0	-0.007	-0.030	30.006	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	1742	ASP	-1	-0.768	-0.862	33.912	-0.044	-0.044	0.000	0.000	0.000	0.000
339	A	1743	PHE	0	-0.028	-0.008	35.923	0.003	0.003	0.000	0.000	0.000	0.000
340	A	1744	LEU	0	-0.050	-0.028	34.369	0.002	0.002	0.000	0.000	0.000	0.000
341	A	1745	GLU	-1	-0.777	-0.896	38.125	-0.059	-0.059	0.000	0.000	0.000	0.000
342	A	1746	GLU	-1	-0.839	-0.893	39.983	-0.041	-0.041	0.000	0.000	0.000	0.000
343	A	1747	GLN	0	-0.033	-0.035	41.080	0.003	0.003	0.000	0.000	0.000	0.000
344	A	1748	ALA	0	-0.006	0.002	42.191	0.000	0.000	0.000	0.000	0.000	0.000
345	A	1749	GLU	-1	-0.915	-0.959	44.029	-0.037	-0.037	0.000	0.000	0.000	0.000
346	A	1750	LYS	1	0.789	0.884	44.708	0.045	0.045	0.000	0.000	0.000	0.000
347	A	1751	ARG	1	0.745	0.852	45.136	0.056	0.056	0.000	0.000	0.000	0.000
348	A	1752	GLY	0	-0.012	0.011	49.351	0.000	0.000	0.000	0.000	0.000	0.000
349	A	1753	ILE	0	-0.054	-0.025	44.841	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	1754	SER	0	0.064	0.022	45.511	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	1755	ASP	-1	-0.839	-0.924	45.402	-0.059	-0.059	0.000	0.000	0.000	0.000
352	A	1756	PRO	0	0.077	0.030	41.877	-0.004	-0.004	0.000	0.000	0.000	0.000
353	A	1757	ASP	-1	-0.825	-0.901	40.444	-0.072	-0.072	0.000	0.000	0.000	0.000
354	A	1758	THR	0	-0.093	-0.067	39.910	-0.006	-0.006	0.000	0.000	0.000	0.000
355	A	1759	LEU	0	0.044	0.046	39.070	-0.005	-0.005	0.000	0.000	0.000	0.000
356	A	1760	HIS	0	-0.002	-0.003	33.864	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	1761	ILE	0	-0.028	-0.017	35.224	-0.008	-0.008	0.000	0.000	0.000	0.000
358	A	1762	TRP	0	-0.027	-0.013	35.661	-0.008	-0.008	0.000	0.000	0.000	0.000
359	A	1763	LYS	1	0.847	0.935	32.623	0.061	0.061	0.000	0.000	0.000	0.000
360	A	1764	THR	0	0.020	0.007	31.219	-0.013	-0.013	0.000	0.000	0.000	0.000
361	A	1765	ASN	0	-0.096	-0.071	30.996	-0.018	-0.018	0.000	0.000	0.000	0.000
362	A	1766	SER	0	0.000	-0.014	31.596	-0.002	-0.002	0.000	0.000	0.000	0.000
363	A	1767	LEU	0	0.017	-0.002	24.288	-0.008	-0.008	0.000	0.000	0.000	0.000
364	A	1768	PRO	0	-0.021	-0.006	25.925	-0.021	-0.021	0.000	0.000	0.000	0.000
365	A	1769	LEU	0	0.031	-0.002	26.286	-0.021	-0.021	0.000	0.000	0.000	0.000
366	A	1770	ARG	1	0.784	0.899	28.257	0.135	0.135	0.000	0.000	0.000	0.000
367	A	1771	PHE	0	0.010	0.008	19.108	-0.013	-0.013	0.000	0.000	0.000	0.000
368	A	1772	TRP	0	0.084	0.023	17.629	-0.037	-0.037	0.000	0.000	0.000	0.000
369	A	1773	VAL	0	0.009	0.019	22.080	-0.031	-0.031	0.000	0.000	0.000	0.000
370	A	1774	ASN	0	-0.038	-0.028	23.714	-0.018	-0.018	0.000	0.000	0.000	0.000
371	A	1775	ILE	0	0.025	0.024	17.518	-0.033	-0.033	0.000	0.000	0.000	0.000
372	A	1776	LEU	0	-0.034	-0.018	18.763	-0.051	-0.051	0.000	0.000	0.000	0.000
373	A	1777	LYS	1	0.911	0.951	20.028	0.253	0.253	0.000	0.000	0.000	0.000
374	A	1778	ASN	0	-0.060	-0.027	19.820	0.000	0.000	0.000	0.000	0.000	0.000
375	A	1779	PRO	0	0.088	0.052	14.483	-0.012	-0.012	0.000	0.000	0.000	0.000
376	A	1780	GLN	0	-0.008	-0.005	14.497	-0.031	-0.031	0.000	0.000	0.000	0.000
377	A	1781	PHE	0	-0.006	-0.008	16.023	-0.003	-0.003	0.000	0.000	0.000	0.000
378	A	1782	VAL	0	-0.020	-0.003	11.800	0.056	0.056	0.000	0.000	0.000	0.000
379	A	1783	PHE	0	-0.008	-0.009	8.862	-0.076	-0.076	0.000	0.000	0.000	0.000
380	A	1784	ASP	-1	-0.800	-0.869	10.169	-0.767	-0.767	0.000	0.000	0.000	0.000
381	A	1785	ILE	0	-0.014	-0.019	9.826	-0.207	-0.207	0.000	0.000	0.000	0.000
382	A	1786	GLU	-1	-0.817	-0.880	12.275	-0.551	-0.551	0.000	0.000	0.000	0.000
383	A	1787	LYS	1	0.812	0.890	15.448	0.421	0.421	0.000	0.000	0.000	0.000
384	A	1788	THR	0	0.048	0.020	18.725	0.047	0.047	0.000	0.000	0.000	0.000
385	A	1789	ASP	-1	-0.831	-0.925	21.129	-0.308	-0.308	0.000	0.000	0.000	0.000
386	A	1790	HIS	0	0.012	0.024	22.843	0.028	0.028	0.000	0.000	0.000	0.000
387	A	1791	ILE	0	0.027	0.001	16.650	0.020	0.020	0.000	0.000	0.000	0.000
388	A	1792	ASP	-1	-0.759	-0.863	20.756	-0.418	-0.418	0.000	0.000	0.000	0.000
389	A	1793	ALA	0	-0.010	0.010	22.735	0.024	0.024	0.000	0.000	0.000	0.000
390	A	1794	CYS	0	-0.069	-0.029	21.822	0.030	0.030	0.000	0.000	0.000	0.000
391	A	1795	LEU	0	0.043	0.019	18.317	0.019	0.019	0.000	0.000	0.000	0.000
392	A	1796	SER	0	-0.074	-0.040	22.481	0.022	0.022	0.000	0.000	0.000	0.000
393	A	1797	VAL	0	-0.023	-0.003	26.102	0.018	0.018	0.000	0.000	0.000	0.000
394	A	1798	ILE	0	0.015	0.008	20.553	0.017	0.017	0.000	0.000	0.000	0.000
395	A	1799	ALA	0	0.031	0.009	23.851	0.017	0.017	0.000	0.000	0.000	0.000
396	A	1800	GLN	0	-0.049	-0.026	25.098	0.017	0.017	0.000	0.000	0.000	0.000
397	A	1801	ALA	0	0.028	0.018	26.555	0.018	0.018	0.000	0.000	0.000	0.000
398	A	1802	PHE	0	0.004	0.004	23.818	0.013	0.013	0.000	0.000	0.000	0.000
399	A	1803	ILE	0	0.016	-0.001	26.713	0.015	0.015	0.000	0.000	0.000	0.000
400	A	1804	ASP	-1	-0.849	-0.900	29.638	-0.128	-0.128	0.000	0.000	0.000	0.000
401	A	1805	ALA	0	-0.023	-0.017	28.551	0.014	0.014	0.000	0.000	0.000	0.000
402	A	1806	CYS	0	-0.018	-0.013	28.865	0.008	0.008	0.000	0.000	0.000	0.000
403	A	1807	SER	0	-0.037	0.002	31.671	0.010	0.010	0.000	0.000	0.000	0.000
404	A	1808	ILE	0	0.032	0.016	35.219	0.002	0.002	0.000	0.000	0.000	0.000
405	A	1809	SER	0	-0.043	-0.004	38.272	0.004	0.004	0.000	0.000	0.000	0.000
406	A	1820	ASN	0	0.043	0.009	33.069	0.007	0.007	0.000	0.000	0.000	0.000
407	A	1821	LYS	1	0.847	0.901	32.813	0.130	0.130	0.000	0.000	0.000	0.000
408	A	1822	LEU	0	0.014	-0.002	34.471	0.006	0.006	0.000	0.000	0.000	0.000
409	A	1823	LEU	0	-0.040	-0.003	28.238	0.005	0.005	0.000	0.000	0.000	0.000
410	A	1824	TYR	0	0.073	0.014	24.249	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	1825	ALA	0	0.001	0.012	30.687	0.003	0.003	0.000	0.000	0.000	0.000
412	A	1826	LYS	1	0.936	0.958	32.891	0.089	0.089	0.000	0.000	0.000	0.000
413	A	1827	GLU	-1	-0.775	-0.886	27.955	-0.115	-0.115	0.000	0.000	0.000	0.000
414	A	1828	ILE	0	-0.004	0.005	29.964	0.001	0.001	0.000	0.000	0.000	0.000
415	A	1829	PRO	0	0.004	0.002	31.738	0.002	0.002	0.000	0.000	0.000	0.000
416	A	1830	GLU	-1	-0.786	-0.880	30.365	-0.062	-0.062	0.000	0.000	0.000	0.000
417	A	1831	TYR	0	-0.058	-0.050	24.948	-0.001	-0.001	0.000	0.000	0.000	0.000
418	A	1832	ARG	1	0.920	0.963	29.351	0.102	0.102	0.000	0.000	0.000	0.000
419	A	1833	LYS	1	0.841	0.906	32.329	0.066	0.066	0.000	0.000	0.000	0.000
420	A	1834	THR	0	-0.043	-0.027	26.113	0.010	0.010	0.000	0.000	0.000	0.000
421	A	1835	VAL	0	0.052	0.032	28.356	0.003	0.003	0.000	0.000	0.000	0.000
422	A	1836	GLN	0	-0.013	-0.009	29.920	0.002	0.002	0.000	0.000	0.000	0.000
423	A	1837	ARG	1	0.895	0.958	29.105	0.070	0.070	0.000	0.000	0.000	0.000
424	A	1838	TYR	0	-0.017	0.006	23.936	0.006	0.006	0.000	0.000	0.000	0.000
425	A	1839	TYR	0	-0.001	-0.048	29.297	0.000	0.000	0.000	0.000	0.000	0.000
426	A	1840	LYS	1	0.848	0.911	32.008	0.038	0.038	0.000	0.000	0.000	0.000
427	A	1841	GLN	0	0.039	0.010	27.358	-0.003	-0.003	0.000	0.000	0.000	0.000
428	A	1842	ILE	0	-0.004	0.003	28.061	0.006	0.006	0.000	0.000	0.000	0.000
429	A	1843	GLN	0	0.004	-0.002	31.314	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	1844	ASP	-1	-0.845	-0.885	33.550	-0.028	-0.028	0.000	0.000	0.000	0.000
431	A	1845	MET	0	-0.070	-0.004	28.542	0.003	0.003	0.000	0.000	0.000	0.000
432	A	1846	THR	0	0.027	0.000	32.797	-0.001	-0.001	0.000	0.000	0.000	0.000
433	A	1847	PRO	0	-0.027	-0.010	33.610	-0.003	-0.003	0.000	0.000	0.000	0.000
434	A	1848	LEU	0	-0.008	0.010	30.561	0.004	0.004	0.000	0.000	0.000	0.000
435	A	1849	SER	0	-0.037	-0.060	34.475	-0.004	-0.004	0.000	0.000	0.000	0.000
436	A	1850	GLU	-1	-0.761	-0.885	35.237	-0.047	-0.047	0.000	0.000	0.000	0.000
437	A	1851	GLN	0	-0.028	-0.005	35.511	-0.001	-0.001	0.000	0.000	0.000	0.000
438	A	1852	GLU	-1	-0.820	-0.880	32.431	-0.007	-0.007	0.000	0.000	0.000	0.000
439	A	1853	MET	0	-0.015	0.009	28.448	-0.001	-0.001	0.000	0.000	0.000	0.000
440	A	1854	ASN	0	-0.017	-0.024	30.626	-0.009	-0.009	0.000	0.000	0.000	0.000
441	A	1855	ALA	0	0.010	0.015	31.306	-0.002	-0.002	0.000	0.000	0.000	0.000
442	A	1856	HIS	0	0.011	0.014	23.267	0.012	0.012	0.000	0.000	0.000	0.000
443	A	1857	LEU	0	-0.021	-0.025	26.658	-0.007	-0.007	0.000	0.000	0.000	0.000
444	A	1858	ALA	0	-0.009	0.002	28.125	-0.006	-0.006	0.000	0.000	0.000	0.000
445	A	1859	GLU	-1	-0.788	-0.855	23.450	0.001	0.001	0.000	0.000	0.000	0.000
446	A	1860	GLU	-1	-0.824	-0.909	21.439	-0.082	-0.082	0.000	0.000	0.000	0.000
447	A	1861	SER	0	-0.060	-0.040	23.951	-0.010	-0.010	0.000	0.000	0.000	0.000
448	A	1862	ARG	1	0.801	0.867	22.439	-0.003	-0.003	0.000	0.000	0.000	0.000
449	A	1863	LYS	1	0.754	0.869	18.741	0.063	0.063	0.000	0.000	0.000	0.000
450	A	1864	TYR	0	-0.043	-0.011	16.585	0.001	0.001	0.000	0.000	0.000	0.000
451	A	1865	GLN	0	-0.009	0.004	22.388	-0.007	-0.007	0.000	0.000	0.000	0.000
452	A	1866	ASN	0	-0.046	-0.028	24.202	-0.004	-0.004	0.000	0.000	0.000	0.000
453	A	1867	GLU	-1	-0.878	-0.947	18.840	-0.184	-0.184	0.000	0.000	0.000	0.000
454	A	1868	PHE	0	-0.024	-0.011	21.329	-0.020	-0.020	0.000	0.000	0.000	0.000
455	A	1869	ASN	0	0.012	0.012	25.276	0.025	0.025	0.000	0.000	0.000	0.000
456	A	1870	THR	0	0.027	-0.006	28.484	-0.003	-0.003	0.000	0.000	0.000	0.000
457	A	1871	ASN	0	0.050	0.033	31.074	0.003	0.003	0.000	0.000	0.000	0.000
458	A	1872	VAL	0	0.030	0.026	30.949	0.002	0.002	0.000	0.000	0.000	0.000
459	A	1873	ALA	0	0.008	-0.002	30.632	-0.001	-0.001	0.000	0.000	0.000	0.000
460	A	1874	MET	0	-0.029	-0.012	32.629	0.001	0.001	0.000	0.000	0.000	0.000
461	A	1875	ALA	0	0.021	0.015	36.056	0.003	0.003	0.000	0.000	0.000	0.000
462	A	1876	GLU	-1	-0.833	-0.904	33.596	-0.111	-0.111	0.000	0.000	0.000	0.000
463	A	1877	ILE	0	-0.026	-0.012	34.534	0.002	0.002	0.000	0.000	0.000	0.000
464	A	1878	TYR	0	-0.005	-0.024	37.898	0.004	0.004	0.000	0.000	0.000	0.000
465	A	1879	LYS	1	0.834	0.909	37.270	0.109	0.109	0.000	0.000	0.000	0.000
466	A	1880	TYR	0	-0.051	-0.042	36.976	0.001	0.001	0.000	0.000	0.000	0.000
467	A	1881	ALA	0	0.012	-0.002	42.232	0.004	0.004	0.000	0.000	0.000	0.000
468	A	1882	LYS	1	0.793	0.879	44.450	0.070	0.070	0.000	0.000	0.000	0.000
469	A	1883	ARG	1	0.809	0.900	42.592	0.090	0.090	0.000	0.000	0.000	0.000
470	A	1884	TYR	0	-0.065	-0.060	44.204	0.000	0.000	0.000	0.000	0.000	0.000
471	A	1885	ARG	1	0.913	0.964	48.236	0.050	0.050	0.000	0.000	0.000	0.000
472	A	1886	PRO	0	0.000	-0.017	50.023	0.002	0.002	0.000	0.000	0.000	0.000
473	A	1887	GLN	0	0.053	0.018	50.026	0.002	0.002	0.000	0.000	0.000	0.000
474	A	1888	ILE	0	0.012	0.007	46.112	0.001	0.001	0.000	0.000	0.000	0.000
475	A	1889	MET	0	-0.019	0.013	49.845	0.001	0.001	0.000	0.000	0.000	0.000
476	A	1890	ALA	0	0.013	0.011	52.964	0.002	0.002	0.000	0.000	0.000	0.000
477	A	1891	ALA	0	-0.008	-0.007	50.472	0.002	0.002	0.000	0.000	0.000	0.000
478	A	1892	LEU	0	-0.024	-0.019	48.452	0.001	0.001	0.000	0.000	0.000	0.000
479	A	1893	GLU	-1	-0.872	-0.924	52.328	-0.034	-0.034	0.000	0.000	0.000	0.000
480	A	1894	ALA	0	-0.026	-0.004	55.053	0.002	0.002	0.000	0.000	0.000	0.000
481	A	1895	ASN	0	0.031	0.027	50.949	0.002	0.002	0.000	0.000	0.000	0.000
482	A	1896	PRO	0	0.065	0.027	54.278	0.001	0.001	0.000	0.000	0.000	0.000
483	A	1897	THR	0	-0.031	-0.018	51.336	0.002	0.002	0.000	0.000	0.000	0.000
484	A	1898	ALA	0	0.044	0.025	50.749	0.001	0.001	0.000	0.000	0.000	0.000
485	A	1899	ARG	1	0.836	0.914	52.330	0.035	0.035	0.000	0.000	0.000	0.000
486	A	1900	ARG	1	0.949	0.981	54.398	0.030	0.030	0.000	0.000	0.000	0.000
487	A	1901	THR	0	-0.061	-0.038	52.221	0.001	0.001	0.000	0.000	0.000	0.000
488	A	1902	GLN	0	-0.028	-0.021	53.038	-0.001	-0.001	0.000	0.000	0.000	0.000
489	A	1903	LEU	0	0.024	0.008	48.211	-0.001	-0.001	0.000	0.000	0.000	0.000
490	A	1904	GLN	0	0.096	0.043	50.773	-0.002	-0.002	0.000	0.000	0.000	0.000
491	A	1905	HIS	0	0.004	0.009	53.029	-0.001	-0.001	0.000	0.000	0.000	0.000
492	A	1906	LYS	1	0.925	0.959	49.157	0.033	0.033	0.000	0.000	0.000	0.000
493	A	1907	PHE	0	-0.028	-0.021	46.118	-0.002	-0.002	0.000	0.000	0.000	0.000
494	A	1908	GLU	-1	-0.849	-0.929	49.245	-0.042	-0.042	0.000	0.000	0.000	0.000
495	A	1909	GLN	0	-0.009	-0.002	50.412	0.000	0.000	0.000	0.000	0.000	0.000
496	A	1910	VAL	0	0.005	0.004	44.701	0.000	0.000	0.000	0.000	0.000	0.000
497	A	1911	VAL	0	-0.009	-0.005	47.451	-0.001	-0.001	0.000	0.000	0.000	0.000
498	A	1912	ALA	0	-0.014	0.003	48.758	-0.001	-0.001	0.000	0.000	0.000	0.000
499	A	1913	LEU	0	0.020	0.022	46.939	0.000	0.000	0.000	0.000	0.000	0.000
500	A	1914	MET	0	0.013	0.000	41.353	0.000	0.000	0.000	0.000	0.000	0.000
501	A	1915	GLU	-1	-0.813	-0.876	46.201	-0.063	-0.063	0.000	0.000	0.000	0.000
502	A	1916	ASN	0	-0.055	-0.037	48.523	0.001	0.001	0.000	0.000	0.000	0.000
503	A	1917	ASN	0	0.066	0.036	44.600	0.002	0.002	0.000	0.000	0.000	0.000
504	A	1918	ILE	0	-0.027	-0.031	42.941	-0.002	-0.002	0.000	0.000	0.000	0.000
505	A	1919	TYR	0	-0.054	-0.033	45.153	-0.001	-0.001	0.000	0.000	0.000	0.000
506	A	1920	GLU	-1	-0.864	-0.932	46.955	-0.040	-0.040	0.000	0.000	0.000	0.000
507	A	1922	TYR	0	-0.011	-0.006	38.601	-0.002	-0.002	0.000	0.000	0.000	0.000
508	A	1923	SER	0	-0.014	0.009	44.722	0.003	0.003	0.000	0.000	0.000	0.000

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