FMO DATABASE

FMODB ID: 5388Z

Calculation Name: 1UX4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1UX4

Chain ID: A

ChEMBL ID:

UniProt ID: P41832

Base Structure: X-ray

Registration Date: 2023-06-19

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	410
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6101255.08569
FMO2-HF: Nuclear repulsion	5937027.00636
FMO2-HF: Total energy	-164228.079331
FMO2-MP2: Total energy	-164710.948829

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:1352:PRO)

Summations of interaction energy for fragment #1(A:1352:PRO)

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.
-18.341	-10.449	5.409	-4.614	-8.684	-0.042

Interaction energy analysis for fragmet #1(A:1352:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.051 / q_NPA : 0.032

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	1354	PRO	0	0.054	0.043	3.879	-1.837	0.239	-0.023	-1.058	-0.995	0.004
4	A	1355	HIS	0	0.015	0.004	6.970	0.289	0.289	0.000	0.000	0.000	0.000
5	A	1356	LYS	1	0.901	0.939	9.646	-0.387	-0.387	0.000	0.000	0.000	0.000
6	A	1357	LYS	1	0.968	0.979	11.613	-0.448	-0.448	0.000	0.000	0.000	0.000
7	A	1358	LEU	0	0.031	0.026	9.301	-0.041	-0.041	0.000	0.000	0.000	0.000
8	A	1359	LYS	1	0.812	0.896	13.327	0.003	0.003	0.000	0.000	0.000	0.000
9	A	1360	GLN	0	-0.031	-0.015	12.243	-0.008	-0.008	0.000	0.000	0.000	0.000
10	A	1361	LEU	0	-0.016	-0.008	13.490	-0.018	-0.018	0.000	0.000	0.000	0.000
11	A	1362	HIS	0	0.003	0.011	15.626	-0.017	-0.017	0.000	0.000	0.000	0.000
12	A	1363	TRP	0	-0.061	-0.038	11.561	-0.066	-0.066	0.000	0.000	0.000	0.000
13	A	1364	GLU	-1	-0.818	-0.888	18.600	-0.069	-0.069	0.000	0.000	0.000	0.000
14	A	1365	LYS	1	0.745	0.878	16.061	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	1366	LEU	0	0.015	0.010	17.891	0.014	0.014	0.000	0.000	0.000	0.000
16	A	1367	ASP	-1	-0.830	-0.912	17.783	-0.033	-0.033	0.000	0.000	0.000	0.000
17	A	1368	CYS	0	-0.004	-0.013	17.491	0.032	0.032	0.000	0.000	0.000	0.000
18	A	1369	THR	0	-0.038	-0.020	15.811	-0.029	-0.029	0.000	0.000	0.000	0.000
19	A	1370	ASP	-1	-0.826	-0.899	18.234	-0.128	-0.128	0.000	0.000	0.000	0.000
20	A	1371	ASN	0	-0.048	-0.038	21.133	-0.022	-0.022	0.000	0.000	0.000	0.000
21	A	1372	SER	0	-0.018	-0.011	20.972	0.011	0.011	0.000	0.000	0.000	0.000
22	A	1373	ILE	0	-0.020	-0.006	17.949	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	1374	TRP	0	0.051	0.028	14.545	-0.093	-0.093	0.000	0.000	0.000	0.000
24	A	1375	GLY	0	0.067	0.027	14.965	0.027	0.027	0.000	0.000	0.000	0.000
25	A	1376	THR	0	-0.063	-0.035	14.750	-0.062	-0.062	0.000	0.000	0.000	0.000
26	A	1377	GLY	0	0.043	0.024	10.798	-0.011	-0.011	0.000	0.000	0.000	0.000
27	A	1378	LYS	1	0.931	0.944	9.797	0.401	0.401	0.000	0.000	0.000	0.000
28	A	1379	ALA	0	0.032	0.036	8.423	-0.068	-0.068	0.000	0.000	0.000	0.000
29	A	1380	GLU	-1	-0.821	-0.923	4.723	-1.933	-1.866	-0.001	-0.005	-0.061	0.000
30	A	1381	LYS	1	0.841	0.917	4.786	0.160	0.295	-0.001	-0.004	-0.130	0.000
31	A	1382	PHE	0	-0.012	0.001	6.757	0.370	0.370	0.000	0.000	0.000	0.000
32	A	1383	ALA	0	-0.004	0.006	2.836	-0.524	0.150	0.253	-0.236	-0.690	0.000
33	A	1384	ASP	-1	-0.849	-0.949	2.253	-16.424	-11.547	4.965	-4.234	-5.607	-0.043
34	A	1385	ASP	-1	-0.814	-0.878	3.178	1.335	0.068	0.100	1.297	-0.130	-0.001
35	A	1386	LEU	0	0.006	-0.014	6.341	0.427	0.427	0.000	0.000	0.000	0.000
36	A	1387	TYR	0	-0.064	-0.017	3.030	-0.434	0.578	0.097	-0.311	-0.798	-0.002
37	A	1388	GLU	-1	-0.943	-0.968	5.100	-0.631	-0.618	-0.001	-0.003	-0.008	0.000
38	A	1389	LYS	1	0.756	0.864	7.387	1.140	1.140	0.000	0.000	0.000	0.000
39	A	1390	GLY	0	0.006	0.018	8.661	0.100	0.100	0.000	0.000	0.000	0.000
40	A	1391	VAL	0	0.014	-0.011	9.467	0.067	0.067	0.000	0.000	0.000	0.000
41	A	1392	LEU	0	-0.017	-0.006	3.440	-0.214	0.091	0.020	-0.060	-0.265	0.000
42	A	1393	ALA	0	0.053	0.021	7.281	0.147	0.147	0.000	0.000	0.000	0.000
43	A	1394	ASP	-1	-0.884	-0.933	8.142	-0.067	-0.067	0.000	0.000	0.000	0.000
44	A	1395	LEU	0	-0.029	-0.009	8.881	0.042	0.042	0.000	0.000	0.000	0.000
45	A	1396	GLU	-1	-0.871	-0.938	7.418	0.584	0.584	0.000	0.000	0.000	0.000
46	A	1397	LYS	1	0.796	0.887	10.529	0.077	0.077	0.000	0.000	0.000	0.000
47	A	1398	ALA	0	0.034	0.030	14.182	-0.032	-0.032	0.000	0.000	0.000	0.000
48	A	1399	PHE	0	-0.014	-0.022	13.165	0.007	0.007	0.000	0.000	0.000	0.000
49	A	1400	ALA	0	0.034	0.029	14.696	0.027	0.027	0.000	0.000	0.000	0.000
50	A	1401	ALA	0	0.053	0.038	16.338	-0.032	-0.032	0.000	0.000	0.000	0.000
51	A	1402	ARG	1	0.848	0.910	18.589	-0.093	-0.093	0.000	0.000	0.000	0.000
52	A	1403	GLU	-1	-0.882	-0.943	22.481	0.149	0.149	0.000	0.000	0.000	0.000
53	A	1404	ILE	0	-0.004	0.000	25.307	-0.009	-0.009	0.000	0.000	0.000	0.000
54	A	1405	LYS	1	0.973	0.985	29.109	-0.041	-0.041	0.000	0.000	0.000	0.000
55	A	1406	SER	0	-0.042	-0.018	31.323	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	1407	LEU	0	0.078	0.045	33.537	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	1408	ALA	0	0.033	0.002	35.943	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	1409	SER	0	0.013	0.020	38.445	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	1410	LYS	1	0.799	0.883	35.135	-0.030	-0.030	0.000	0.000	0.000	0.000
60	A	1411	GLU	-1	-0.928	-0.946	40.192	0.016	0.016	0.000	0.000	0.000	0.000
61	A	1412	PHE	0	-0.055	-0.030	39.165	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	1417	LYS	1	0.823	0.902	40.183	-0.014	-0.014	0.000	0.000	0.000	0.000
63	A	1418	ILE	0	-0.038	-0.010	36.476	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	1419	THR	0	-0.024	-0.040	39.063	0.003	0.003	0.000	0.000	0.000	0.000
65	A	1420	PHE	0	-0.050	-0.031	33.120	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	1421	LEU	0	0.004	0.025	37.699	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	1422	SER	0	0.023	0.005	40.009	0.001	0.001	0.000	0.000	0.000	0.000
68	A	1423	ARG	1	0.955	0.960	42.863	0.017	0.017	0.000	0.000	0.000	0.000
69	A	1424	ASP	-1	-0.854	-0.906	46.081	-0.018	-0.018	0.000	0.000	0.000	0.000
70	A	1425	ILE	0	0.096	0.047	41.358	0.002	0.002	0.000	0.000	0.000	0.000
71	A	1426	SER	0	-0.018	-0.020	43.552	0.003	0.003	0.000	0.000	0.000	0.000
72	A	1427	GLN	0	-0.005	0.000	44.678	0.003	0.003	0.000	0.000	0.000	0.000
73	A	1428	GLN	0	-0.019	-0.011	46.316	0.003	0.003	0.000	0.000	0.000	0.000
74	A	1429	PHE	0	0.028	0.005	40.598	0.002	0.002	0.000	0.000	0.000	0.000
75	A	1430	GLY	0	-0.051	-0.012	45.881	0.003	0.003	0.000	0.000	0.000	0.000
76	A	1431	ILE	0	0.012	-0.003	48.949	0.001	0.001	0.000	0.000	0.000	0.000
77	A	1432	ASN	0	-0.010	-0.009	48.299	0.001	0.001	0.000	0.000	0.000	0.000
78	A	1433	LEU	0	0.031	0.008	44.534	0.001	0.001	0.000	0.000	0.000	0.000
79	A	1434	HIS	0	-0.002	0.002	48.975	0.003	0.003	0.000	0.000	0.000	0.000
80	A	1435	MET	0	-0.005	0.027	51.280	0.002	0.002	0.000	0.000	0.000	0.000
81	A	1436	TYR	0	-0.017	-0.032	48.195	0.001	0.001	0.000	0.000	0.000	0.000
82	A	1437	SER	0	-0.034	-0.041	48.628	0.001	0.001	0.000	0.000	0.000	0.000
83	A	1438	SER	0	-0.040	-0.012	50.158	0.001	0.001	0.000	0.000	0.000	0.000
84	A	1439	LEU	0	-0.034	-0.001	46.446	0.002	0.002	0.000	0.000	0.000	0.000
85	A	1440	SER	0	-0.007	-0.025	43.506	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	1441	VAL	0	0.066	0.014	38.813	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	1442	ALA	0	0.024	0.017	39.170	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	1443	ASP	-1	-0.819	-0.903	40.125	0.029	0.029	0.000	0.000	0.000	0.000
89	A	1444	LEU	0	-0.009	0.009	43.179	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	1445	VAL	0	0.040	0.012	37.228	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	1446	LYS	1	0.879	0.951	40.040	-0.032	-0.032	0.000	0.000	0.000	0.000
92	A	1447	LYS	1	0.735	0.850	40.892	-0.015	-0.015	0.000	0.000	0.000	0.000
93	A	1448	ILE	0	0.006	0.003	40.901	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	1449	LEU	0	-0.011	-0.006	36.098	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	1450	ASN	0	-0.019	-0.018	39.651	0.003	0.003	0.000	0.000	0.000	0.000
96	A	1451	CYS	0	-0.043	-0.013	41.992	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	1452	ASP	-1	-0.763	-0.856	44.270	0.018	0.018	0.000	0.000	0.000	0.000
98	A	1453	ARG	1	0.914	0.944	47.421	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	1454	ASP	-1	-0.773	-0.864	50.822	0.010	0.010	0.000	0.000	0.000	0.000
100	A	1455	PHE	0	0.045	0.036	43.916	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	1456	LEU	0	-0.008	-0.002	45.756	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	1457	GLN	0	-0.001	0.006	49.534	0.000	0.000	0.000	0.000	0.000	0.000
103	A	1458	THR	0	-0.020	-0.017	51.550	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	1459	PRO	0	0.054	0.017	51.135	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	1460	SER	0	0.042	0.021	50.627	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	1461	VAL	0	-0.025	-0.007	46.867	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	1462	VAL	0	0.010	0.002	46.180	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	1463	GLU	-1	-0.920	-0.945	45.946	-0.015	-0.015	0.000	0.000	0.000	0.000
109	A	1464	PHE	0	-0.014	-0.015	44.460	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	1465	LEU	0	-0.019	-0.023	41.787	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	1466	SER	0	0.014	-0.022	41.619	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	1467	LYS	1	0.800	0.896	43.304	0.016	0.016	0.000	0.000	0.000	0.000
113	A	1468	SER	0	-0.003	-0.013	41.138	0.001	0.001	0.000	0.000	0.000	0.000
114	A	1469	GLU	-1	-0.795	-0.884	40.426	-0.025	-0.025	0.000	0.000	0.000	0.000
115	A	1470	ILE	0	-0.080	-0.036	40.774	0.001	0.001	0.000	0.000	0.000	0.000
116	A	1471	ILE	0	-0.034	-0.022	36.474	0.001	0.001	0.000	0.000	0.000	0.000
117	A	1472	GLU	-1	-0.893	-0.936	35.913	-0.047	-0.047	0.000	0.000	0.000	0.000
118	A	1473	VAL	0	-0.025	0.004	31.697	0.001	0.001	0.000	0.000	0.000	0.000
119	A	1474	SER	0	-0.013	0.003	32.789	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	1475	VAL	0	0.075	0.014	27.935	0.003	0.003	0.000	0.000	0.000	0.000
121	A	1476	ASN	0	-0.031	-0.014	29.431	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	1477	LEU	0	0.018	0.024	31.162	0.002	0.002	0.000	0.000	0.000	0.000
123	A	1478	ALA	0	0.102	0.054	28.333	0.005	0.005	0.000	0.000	0.000	0.000
124	A	1479	ARG	1	0.896	0.941	26.176	0.086	0.086	0.000	0.000	0.000	0.000
125	A	1480	ASN	0	-0.091	-0.052	27.671	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	1481	TYR	0	0.021	-0.028	30.282	0.007	0.007	0.000	0.000	0.000	0.000
127	A	1482	ALA	0	0.070	0.047	24.471	0.008	0.008	0.000	0.000	0.000	0.000
128	A	1483	PRO	0	-0.086	-0.047	25.276	0.009	0.009	0.000	0.000	0.000	0.000
129	A	1484	TYR	0	-0.050	-0.034	26.303	0.006	0.006	0.000	0.000	0.000	0.000
130	A	1485	SER	0	-0.008	0.009	25.629	0.002	0.002	0.000	0.000	0.000	0.000
131	A	1486	THR	0	-0.035	-0.036	25.863	0.009	0.009	0.000	0.000	0.000	0.000
132	A	1487	ASP	-1	-0.869	-0.936	21.228	-0.009	-0.009	0.000	0.000	0.000	0.000
133	A	1488	TRP	0	-0.012	-0.019	24.465	0.000	0.000	0.000	0.000	0.000	0.000
134	A	1489	GLU	-1	-0.735	-0.825	22.972	-0.025	-0.025	0.000	0.000	0.000	0.000
135	A	1490	GLY	0	-0.018	-0.002	22.731	0.009	0.009	0.000	0.000	0.000	0.000
136	A	1491	VAL	0	-0.100	-0.046	23.947	0.019	0.019	0.000	0.000	0.000	0.000
137	A	1492	ARG	1	0.960	0.965	26.083	-0.087	-0.087	0.000	0.000	0.000	0.000
138	A	1493	ASN	0	-0.026	-0.025	29.161	-0.011	-0.011	0.000	0.000	0.000	0.000
139	A	1494	LEU	0	0.012	0.009	29.863	0.001	0.001	0.000	0.000	0.000	0.000
140	A	1495	GLU	-1	-0.887	-0.939	30.554	0.094	0.094	0.000	0.000	0.000	0.000
141	A	1496	ASP	-1	-0.850	-0.935	26.257	0.139	0.139	0.000	0.000	0.000	0.000
142	A	1497	ALA	0	-0.016	0.007	25.479	0.013	0.013	0.000	0.000	0.000	0.000
143	A	1498	LYS	1	0.778	0.888	24.462	-0.150	-0.150	0.000	0.000	0.000	0.000
144	A	1499	PRO	0	-0.023	-0.014	21.994	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	1500	PRO	0	0.039	0.041	24.482	-0.010	-0.010	0.000	0.000	0.000	0.000
146	A	1501	GLU	-1	-0.834	-0.916	21.551	0.045	0.045	0.000	0.000	0.000	0.000
147	A	1502	LYS	1	0.736	0.863	25.215	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	1503	ASP	-1	-0.809	-0.893	28.592	0.046	0.046	0.000	0.000	0.000	0.000
149	A	1504	PRO	0	0.040	0.021	31.922	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	1505	ASN	0	-0.035	-0.034	34.147	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	1506	ASP	-1	-0.816	-0.894	35.852	0.021	0.021	0.000	0.000	0.000	0.000
152	A	1507	LEU	0	-0.013	0.001	33.992	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	1508	GLN	0	-0.007	-0.007	38.037	0.004	0.004	0.000	0.000	0.000	0.000
154	A	1509	ARG	1	0.887	0.938	40.338	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	1510	ALA	0	0.023	0.021	41.452	0.000	0.000	0.000	0.000	0.000	0.000
156	A	1511	ASP	-1	-0.684	-0.811	37.208	-0.011	-0.011	0.000	0.000	0.000	0.000
157	A	1512	GLN	0	-0.034	-0.021	36.442	0.001	0.001	0.000	0.000	0.000	0.000
158	A	1513	ILE	0	-0.020	-0.001	36.659	0.002	0.002	0.000	0.000	0.000	0.000
159	A	1514	TYR	0	0.046	0.005	34.600	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	1515	LEU	0	-0.014	-0.009	30.715	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	1516	GLN	0	-0.024	-0.029	32.075	0.000	0.000	0.000	0.000	0.000	0.000
162	A	1517	LEU	0	-0.033	-0.006	34.292	0.003	0.003	0.000	0.000	0.000	0.000
163	A	1518	MET	0	-0.029	-0.001	34.151	0.000	0.000	0.000	0.000	0.000	0.000
164	A	1519	VAL	0	-0.012	0.009	29.323	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	1520	ASN	0	0.010	-0.014	29.023	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	1521	LEU	0	-0.013	0.009	29.180	0.004	0.004	0.000	0.000	0.000	0.000
167	A	1522	GLU	-1	-0.875	-0.937	29.302	-0.054	-0.054	0.000	0.000	0.000	0.000
168	A	1523	SER	0	-0.023	-0.022	26.587	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	1524	TYR	0	-0.030	-0.047	29.209	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	1525	TRP	0	0.046	0.025	32.618	0.003	0.003	0.000	0.000	0.000	0.000
171	A	1526	GLY	0	0.044	0.011	35.278	0.002	0.002	0.000	0.000	0.000	0.000
172	A	1527	SER	0	-0.042	-0.045	35.230	0.000	0.000	0.000	0.000	0.000	0.000
173	A	1528	ARG	1	0.791	0.892	36.270	0.001	0.001	0.000	0.000	0.000	0.000
174	A	1529	MET	0	-0.034	-0.009	38.085	0.004	0.004	0.000	0.000	0.000	0.000
175	A	1530	ARG	1	0.947	0.987	37.642	0.036	0.036	0.000	0.000	0.000	0.000
176	A	1531	ALA	0	0.045	0.019	40.514	0.001	0.001	0.000	0.000	0.000	0.000
177	A	1532	LEU	0	-0.025	-0.023	41.677	0.002	0.002	0.000	0.000	0.000	0.000
178	A	1533	THR	0	-0.037	-0.020	44.248	0.000	0.000	0.000	0.000	0.000	0.000
179	A	1534	VAL	0	0.042	0.026	46.064	0.001	0.001	0.000	0.000	0.000	0.000
180	A	1535	VAL	0	-0.011	-0.006	44.799	0.001	0.001	0.000	0.000	0.000	0.000
181	A	1536	THR	0	-0.052	-0.029	47.883	0.002	0.002	0.000	0.000	0.000	0.000
182	A	1537	SER	0	-0.092	-0.070	50.350	0.000	0.000	0.000	0.000	0.000	0.000
183	A	1538	TYR	0	0.036	0.016	50.862	0.000	0.000	0.000	0.000	0.000	0.000
184	A	1539	GLU	-1	-0.794	-0.873	52.812	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	1540	ARG	1	0.798	0.882	53.956	0.010	0.010	0.000	0.000	0.000	0.000
186	A	1541	GLU	-1	-0.801	-0.870	52.218	-0.015	-0.015	0.000	0.000	0.000	0.000
187	A	1542	TYR	0	0.023	0.012	56.544	0.000	0.000	0.000	0.000	0.000	0.000
188	A	1543	ASN	0	-0.044	-0.037	58.122	0.000	0.000	0.000	0.000	0.000	0.000
189	A	1544	GLU	-1	-0.873	-0.922	58.423	-0.012	-0.012	0.000	0.000	0.000	0.000
190	A	1545	LEU	0	-0.034	-0.024	56.685	0.000	0.000	0.000	0.000	0.000	0.000
191	A	1546	LEU	0	0.050	0.034	61.113	0.000	0.000	0.000	0.000	0.000	0.000
192	A	1547	ALA	0	-0.034	-0.015	63.311	0.000	0.000	0.000	0.000	0.000	0.000
193	A	1548	LYS	1	0.803	0.888	60.385	0.016	0.016	0.000	0.000	0.000	0.000
194	A	1549	LEU	0	0.023	0.019	63.144	0.000	0.000	0.000	0.000	0.000	0.000
195	A	1550	ARG	1	0.804	0.870	66.086	0.010	0.010	0.000	0.000	0.000	0.000
196	A	1551	LYS	1	0.749	0.860	68.916	0.010	0.010	0.000	0.000	0.000	0.000
197	A	1552	VAL	0	0.013	0.008	67.850	0.000	0.000	0.000	0.000	0.000	0.000
198	A	1553	ASP	-1	-0.726	-0.849	69.169	-0.011	-0.011	0.000	0.000	0.000	0.000
199	A	1554	LYS	1	0.930	0.958	71.819	0.008	0.008	0.000	0.000	0.000	0.000
200	A	1555	ALA	0	-0.015	0.003	74.014	0.000	0.000	0.000	0.000	0.000	0.000
201	A	1556	VAL	0	0.017	-0.002	72.081	0.000	0.000	0.000	0.000	0.000	0.000
202	A	1557	SER	0	-0.002	-0.026	75.311	0.000	0.000	0.000	0.000	0.000	0.000
203	A	1558	ALA	0	0.006	0.003	77.619	0.000	0.000	0.000	0.000	0.000	0.000
204	A	1559	LEU	0	-0.025	-0.022	77.116	0.000	0.000	0.000	0.000	0.000	0.000
205	A	1560	GLN	0	0.010	0.018	77.086	0.000	0.000	0.000	0.000	0.000	0.000
206	A	1561	GLU	-1	-0.902	-0.925	80.250	-0.009	-0.009	0.000	0.000	0.000	0.000
207	A	1562	SER	0	-0.014	-0.017	83.497	0.000	0.000	0.000	0.000	0.000	0.000
208	A	1563	ASP	-1	-0.806	-0.897	85.650	-0.010	-0.010	0.000	0.000	0.000	0.000
209	A	1564	ASN	0	-0.029	-0.011	88.483	0.000	0.000	0.000	0.000	0.000	0.000
210	A	1565	LEU	0	-0.002	0.010	83.853	0.000	0.000	0.000	0.000	0.000	0.000
211	A	1566	ARG	1	0.776	0.851	83.497	0.010	0.010	0.000	0.000	0.000	0.000
212	A	1567	ASN	0	-0.001	0.004	88.723	0.000	0.000	0.000	0.000	0.000	0.000
213	A	1568	VAL	0	0.021	0.010	90.380	0.000	0.000	0.000	0.000	0.000	0.000
214	A	1569	PHE	0	0.000	-0.020	84.334	0.000	0.000	0.000	0.000	0.000	0.000
215	A	1570	ASN	0	-0.004	-0.005	90.321	0.000	0.000	0.000	0.000	0.000	0.000
216	A	1571	VAL	0	0.014	0.013	93.268	0.000	0.000	0.000	0.000	0.000	0.000
217	A	1572	ILE	0	-0.020	-0.010	90.105	0.000	0.000	0.000	0.000	0.000	0.000
218	A	1573	LEU	0	-0.027	-0.001	91.169	0.000	0.000	0.000	0.000	0.000	0.000
219	A	1574	ALA	0	-0.002	0.014	93.680	0.000	0.000	0.000	0.000	0.000	0.000
220	A	1575	VAL	0	0.004	-0.006	96.946	0.000	0.000	0.000	0.000	0.000	0.000
221	A	1576	GLY	0	-0.006	-0.008	94.867	0.000	0.000	0.000	0.000	0.000	0.000
222	A	1577	ASN	0	-0.075	-0.064	94.962	0.000	0.000	0.000	0.000	0.000	0.000
223	A	1578	PHE	0	-0.023	0.004	97.671	0.000	0.000	0.000	0.000	0.000	0.000
224	A	1579	MET	0	-0.043	-0.014	98.361	0.000	0.000	0.000	0.000	0.000	0.000
225	A	1580	ASN	0	-0.070	-0.045	95.323	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	1581	ASP	-1	-0.788	-0.858	98.289	-0.012	-0.012	0.000	0.000	0.000	0.000
227	A	1582	THR	0	0.029	0.013	99.547	0.000	0.000	0.000	0.000	0.000	0.000
228	A	1583	SER	0	-0.074	-0.061	97.468	0.000	0.000	0.000	0.000	0.000	0.000
229	A	1584	LYS	1	0.852	0.932	94.072	0.013	0.013	0.000	0.000	0.000	0.000
230	A	1585	GLN	0	0.004	0.008	95.340	0.000	0.000	0.000	0.000	0.000	0.000
231	A	1586	ALA	0	0.002	0.006	91.393	0.000	0.000	0.000	0.000	0.000	0.000
232	A	1587	GLN	0	0.002	-0.011	90.707	0.001	0.001	0.000	0.000	0.000	0.000
233	A	1588	GLY	0	0.027	0.011	88.637	0.000	0.000	0.000	0.000	0.000	0.000
234	A	1589	PHE	0	-0.059	-0.026	86.123	0.000	0.000	0.000	0.000	0.000	0.000
235	A	1590	LYS	1	0.943	0.979	78.022	0.017	0.017	0.000	0.000	0.000	0.000
236	A	1591	LEU	0	0.105	0.043	78.971	0.000	0.000	0.000	0.000	0.000	0.000
237	A	1592	SER	0	-0.029	-0.007	80.389	0.000	0.000	0.000	0.000	0.000	0.000
238	A	1593	THR	0	-0.036	-0.036	81.922	0.000	0.000	0.000	0.000	0.000	0.000
239	A	1594	LEU	0	0.017	0.017	82.710	0.000	0.000	0.000	0.000	0.000	0.000
240	A	1595	GLN	0	-0.005	0.005	79.938	0.000	0.000	0.000	0.000	0.000	0.000
241	A	1596	ARG	1	0.877	0.932	82.294	0.015	0.015	0.000	0.000	0.000	0.000
242	A	1597	LEU	0	0.020	0.022	87.286	0.000	0.000	0.000	0.000	0.000	0.000
243	A	1598	THR	0	0.024	0.007	87.426	0.000	0.000	0.000	0.000	0.000	0.000
244	A	1599	PHE	0	-0.033	-0.005	84.485	0.000	0.000	0.000	0.000	0.000	0.000
245	A	1600	ILE	0	-0.006	0.006	90.749	0.000	0.000	0.000	0.000	0.000	0.000
246	A	1601	LYS	1	0.912	0.953	93.706	0.011	0.011	0.000	0.000	0.000	0.000
247	A	1602	ASP	-1	-0.749	-0.838	96.523	-0.009	-0.009	0.000	0.000	0.000	0.000
248	A	1603	THR	0	0.000	-0.009	100.259	0.000	0.000	0.000	0.000	0.000	0.000
249	A	1604	THR	0	-0.049	-0.051	102.843	0.000	0.000	0.000	0.000	0.000	0.000
250	A	1605	ASN	0	-0.076	-0.041	97.794	0.000	0.000	0.000	0.000	0.000	0.000
251	A	1606	SER	0	-0.016	0.000	97.975	0.000	0.000	0.000	0.000	0.000	0.000
252	A	1607	MET	0	-0.016	-0.003	96.951	0.000	0.000	0.000	0.000	0.000	0.000
253	A	1608	THR	0	-0.044	-0.041	92.232	0.000	0.000	0.000	0.000	0.000	0.000
254	A	1609	PHE	0	0.020	0.010	93.319	0.000	0.000	0.000	0.000	0.000	0.000
255	A	1610	LEU	0	0.027	0.012	89.105	0.000	0.000	0.000	0.000	0.000	0.000
256	A	1611	ASN	0	0.009	0.011	93.246	0.000	0.000	0.000	0.000	0.000	0.000
257	A	1612	TYR	0	0.015	0.021	95.835	0.000	0.000	0.000	0.000	0.000	0.000
258	A	1613	VAL	0	0.011	0.008	93.126	0.000	0.000	0.000	0.000	0.000	0.000
259	A	1614	GLU	-1	-0.695	-0.803	93.846	-0.008	-0.008	0.000	0.000	0.000	0.000
260	A	1615	LYS	1	0.833	0.908	95.672	0.008	0.008	0.000	0.000	0.000	0.000
261	A	1616	ILE	0	-0.031	-0.013	99.084	0.000	0.000	0.000	0.000	0.000	0.000
262	A	1617	VAL	0	0.028	0.028	94.787	0.000	0.000	0.000	0.000	0.000	0.000
263	A	1618	ARG	1	0.709	0.784	97.057	0.008	0.008	0.000	0.000	0.000	0.000
264	A	1619	LEU	0	-0.033	-0.025	99.085	0.000	0.000	0.000	0.000	0.000	0.000
265	A	1620	ASN	0	-0.099	-0.049	101.600	0.000	0.000	0.000	0.000	0.000	0.000
266	A	1621	TYR	0	-0.020	-0.012	98.279	0.000	0.000	0.000	0.000	0.000	0.000
267	A	1622	PRO	0	0.019	0.010	97.677	0.000	0.000	0.000	0.000	0.000	0.000
268	A	1623	SER	0	-0.009	-0.005	96.438	0.000	0.000	0.000	0.000	0.000	0.000
269	A	1624	PHE	0	0.047	0.034	93.279	0.000	0.000	0.000	0.000	0.000	0.000
270	A	1625	ASN	0	0.004	-0.010	91.924	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	1626	ASP	-1	-0.849	-0.912	91.015	-0.007	-0.007	0.000	0.000	0.000	0.000
272	A	1627	PHE	0	0.049	0.020	86.402	0.000	0.000	0.000	0.000	0.000	0.000
273	A	1628	LEU	0	-0.104	-0.051	86.285	0.000	0.000	0.000	0.000	0.000	0.000
274	A	1629	SER	0	-0.082	-0.054	85.779	0.000	0.000	0.000	0.000	0.000	0.000
275	A	1630	GLU	-1	-0.798	-0.869	84.609	-0.008	-0.008	0.000	0.000	0.000	0.000
276	A	1631	LEU	0	-0.003	-0.001	81.586	0.000	0.000	0.000	0.000	0.000	0.000
277	A	1632	GLU	-1	-0.851	-0.919	80.661	-0.009	-0.009	0.000	0.000	0.000	0.000
278	A	1633	PRO	0	-0.023	-0.015	76.366	0.000	0.000	0.000	0.000	0.000	0.000
279	A	1634	VAL	0	0.022	0.006	75.766	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	1635	LEU	0	-0.022	-0.008	76.294	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	1636	ASP	-1	-0.834	-0.899	73.921	-0.010	-0.010	0.000	0.000	0.000	0.000
282	A	1637	VAL	0	-0.010	-0.001	70.290	0.000	0.000	0.000	0.000	0.000	0.000
283	A	1638	VAL	0	0.008	0.015	71.315	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	1639	LYS	1	0.782	0.894	70.053	0.010	0.010	0.000	0.000	0.000	0.000
285	A	1640	VAL	0	-0.018	-0.005	65.734	0.000	0.000	0.000	0.000	0.000	0.000
286	A	1641	SER	0	0.000	0.002	63.400	0.000	0.000	0.000	0.000	0.000	0.000
287	A	1642	ILE	0	0.076	0.039	64.224	0.000	0.000	0.000	0.000	0.000	0.000
288	A	1643	GLU	-1	-0.784	-0.897	61.249	-0.023	-0.023	0.000	0.000	0.000	0.000
289	A	1644	GLN	0	-0.090	-0.039	56.802	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	1645	LEU	0	0.026	0.022	59.509	0.000	0.000	0.000	0.000	0.000	0.000
291	A	1646	VAL	0	0.042	0.022	59.401	0.000	0.000	0.000	0.000	0.000	0.000
292	A	1647	ASN	0	-0.047	-0.036	53.814	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	1648	ASP	-1	-0.767	-0.872	55.379	-0.020	-0.020	0.000	0.000	0.000	0.000
294	A	1649	CYS	0	-0.035	-0.007	55.224	0.001	0.001	0.000	0.000	0.000	0.000
295	A	1650	LYS	1	0.891	0.952	53.173	0.030	0.030	0.000	0.000	0.000	0.000
296	A	1651	ASP	-1	-0.867	-0.938	51.155	-0.029	-0.029	0.000	0.000	0.000	0.000
297	A	1652	PHE	0	-0.013	0.005	50.427	0.000	0.000	0.000	0.000	0.000	0.000
298	A	1653	SER	0	0.057	0.026	50.645	0.001	0.001	0.000	0.000	0.000	0.000
299	A	1654	GLN	0	-0.034	-0.010	46.116	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	1655	SER	0	-0.050	-0.031	46.395	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	1656	ILE	0	0.014	0.009	45.444	0.000	0.000	0.000	0.000	0.000	0.000
302	A	1657	VAL	0	0.042	0.027	44.435	0.000	0.000	0.000	0.000	0.000	0.000
303	A	1658	ASN	0	-0.100	-0.057	42.034	-0.004	-0.004	0.000	0.000	0.000	0.000
304	A	1659	VAL	0	-0.016	0.005	40.781	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	1660	GLU	-1	-0.852	-0.927	40.680	-0.015	-0.015	0.000	0.000	0.000	0.000
306	A	1661	ARG	1	1.034	1.022	35.472	0.051	0.051	0.000	0.000	0.000	0.000
307	A	1662	SER	0	-0.123	-0.087	36.723	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	1663	VAL	0	-0.008	-0.018	35.758	0.001	0.001	0.000	0.000	0.000	0.000
309	A	1664	GLU	-1	-0.949	-0.968	35.992	-0.023	-0.023	0.000	0.000	0.000	0.000
310	A	1665	ILE	0	-0.045	-0.033	33.176	0.000	0.000	0.000	0.000	0.000	0.000
311	A	1666	GLY	0	0.002	0.018	32.828	-0.007	-0.007	0.000	0.000	0.000	0.000
312	A	1667	ASN	0	-0.036	-0.017	31.042	0.004	0.004	0.000	0.000	0.000	0.000
313	A	1668	LEU	0	-0.034	-0.018	32.096	0.005	0.005	0.000	0.000	0.000	0.000
314	A	1669	SER	0	-0.014	-0.002	31.554	0.005	0.005	0.000	0.000	0.000	0.000
315	A	1670	ASP	-1	-0.798	-0.872	26.447	0.008	0.008	0.000	0.000	0.000	0.000
316	A	1671	SER	0	-0.017	-0.027	29.918	0.000	0.000	0.000	0.000	0.000	0.000
317	A	1672	SER	0	-0.141	-0.093	25.495	0.008	0.008	0.000	0.000	0.000	0.000
318	A	1673	LYS	1	0.830	0.882	24.738	0.051	0.051	0.000	0.000	0.000	0.000
319	A	1674	PHE	0	-0.051	-0.010	27.687	-0.004	-0.004	0.000	0.000	0.000	0.000
320	A	1675	HIS	0	0.091	0.046	29.914	0.007	0.007	0.000	0.000	0.000	0.000
321	A	1676	PRO	0	-0.015	-0.008	29.849	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	1677	LEU	0	-0.039	-0.015	32.523	0.002	0.002	0.000	0.000	0.000	0.000
323	A	1678	ASP	-1	-0.742	-0.823	35.236	0.004	0.004	0.000	0.000	0.000	0.000
324	A	1679	LYS	1	0.808	0.893	36.883	-0.025	-0.025	0.000	0.000	0.000	0.000
325	A	1680	VAL	0	0.033	0.014	38.261	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	1681	LEU	0	0.062	0.051	35.147	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	1682	ILE	0	-0.008	0.002	39.494	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	1683	LYS	1	0.863	0.929	41.952	-0.012	-0.012	0.000	0.000	0.000	0.000
329	A	1684	THR	0	0.031	0.004	41.685	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	1685	LEU	0	0.015	0.000	39.362	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	1686	PRO	0	-0.043	-0.026	43.506	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	1687	VAL	0	-0.018	0.008	46.692	0.000	0.000	0.000	0.000	0.000	0.000
333	A	1688	LEU	0	0.025	0.014	42.725	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	1689	PRO	0	0.024	0.016	46.631	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	1690	GLU	-1	-0.798	-0.885	49.525	-0.003	-0.003	0.000	0.000	0.000	0.000
336	A	1691	ALA	0	0.000	0.002	49.178	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	1692	ARG	1	0.811	0.859	47.782	0.014	0.014	0.000	0.000	0.000	0.000
338	A	1693	LYS	1	0.812	0.907	50.823	0.002	0.002	0.000	0.000	0.000	0.000
339	A	1694	LYS	1	0.813	0.880	54.181	0.005	0.005	0.000	0.000	0.000	0.000
340	A	1695	GLY	0	0.031	0.010	53.090	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	1696	ASP	-1	-0.777	-0.849	53.443	-0.015	-0.015	0.000	0.000	0.000	0.000
342	A	1697	LEU	0	-0.022	-0.012	55.768	0.000	0.000	0.000	0.000	0.000	0.000
343	A	1698	LEU	0	0.000	-0.003	57.484	0.000	0.000	0.000	0.000	0.000	0.000
344	A	1699	GLU	-1	-0.881	-0.931	54.063	-0.022	-0.022	0.000	0.000	0.000	0.000
345	A	1700	ASP	-1	-0.850	-0.923	58.193	-0.016	-0.016	0.000	0.000	0.000	0.000
346	A	1701	GLU	-1	-0.848	-0.894	61.070	-0.010	-0.010	0.000	0.000	0.000	0.000
347	A	1702	VAL	0	-0.012	-0.014	60.244	0.000	0.000	0.000	0.000	0.000	0.000
348	A	1703	LYS	1	0.742	0.852	57.026	0.018	0.018	0.000	0.000	0.000	0.000
349	A	1704	LEU	0	-0.009	0.015	63.045	0.000	0.000	0.000	0.000	0.000	0.000
350	A	1705	THR	0	0.026	-0.026	66.259	0.000	0.000	0.000	0.000	0.000	0.000
351	A	1706	ILE	0	-0.055	-0.024	62.267	0.000	0.000	0.000	0.000	0.000	0.000
352	A	1707	MET	0	0.015	0.019	66.746	0.000	0.000	0.000	0.000	0.000	0.000
353	A	1708	GLU	-1	-0.924	-0.960	68.791	-0.012	-0.012	0.000	0.000	0.000	0.000
354	A	1709	PHE	0	-0.028	-0.022	69.508	0.000	0.000	0.000	0.000	0.000	0.000
355	A	1710	GLU	-1	-0.854	-0.936	66.721	-0.020	-0.020	0.000	0.000	0.000	0.000
356	A	1711	SER	0	0.008	0.007	71.226	0.000	0.000	0.000	0.000	0.000	0.000
357	A	1712	LEU	0	-0.051	0.003	74.160	0.000	0.000	0.000	0.000	0.000	0.000
358	A	1713	MET	0	-0.077	-0.031	71.423	0.000	0.000	0.000	0.000	0.000	0.000
359	A	1714	HIS	0	0.014	0.008	74.987	0.000	0.000	0.000	0.000	0.000	0.000
360	A	1715	THR	0	-0.064	-0.036	76.712	0.000	0.000	0.000	0.000	0.000	0.000
361	A	1716	TYR	0	-0.048	-0.031	79.115	0.000	0.000	0.000	0.000	0.000	0.000
362	A	1717	GLY	0	-0.025	-0.009	79.871	0.000	0.000	0.000	0.000	0.000	0.000
363	A	1718	GLU	-1	-0.896	-0.937	75.639	-0.017	-0.017	0.000	0.000	0.000	0.000
364	A	1719	ASP	-1	-0.852	-0.923	71.437	-0.021	-0.021	0.000	0.000	0.000	0.000
365	A	1720	SER	0	0.070	0.009	69.950	0.000	0.000	0.000	0.000	0.000	0.000
366	A	1721	GLY	0	-0.035	-0.010	67.598	0.000	0.000	0.000	0.000	0.000	0.000
367	A	1722	ASP	-1	-0.832	-0.923	66.737	-0.024	-0.024	0.000	0.000	0.000	0.000
368	A	1723	LYS	1	0.873	0.925	61.742	0.025	0.025	0.000	0.000	0.000	0.000
369	A	1724	PHE	0	-0.042	-0.027	66.596	0.001	0.001	0.000	0.000	0.000	0.000
370	A	1725	ALA	0	-0.003	0.013	69.381	0.001	0.001	0.000	0.000	0.000	0.000
371	A	1726	LYS	1	0.901	0.938	65.237	0.023	0.023	0.000	0.000	0.000	0.000
372	A	1727	ILE	0	-0.050	-0.019	64.837	0.001	0.001	0.000	0.000	0.000	0.000
373	A	1728	SER	0	-0.041	-0.042	68.988	0.001	0.001	0.000	0.000	0.000	0.000
374	A	1729	PHE	0	0.001	0.020	72.353	0.001	0.001	0.000	0.000	0.000	0.000
375	A	1730	PHE	0	0.088	0.025	71.024	0.000	0.000	0.000	0.000	0.000	0.000
376	A	1731	LYS	1	0.866	0.907	74.117	0.015	0.015	0.000	0.000	0.000	0.000
377	A	1732	LYS	1	0.807	0.900	74.836	0.018	0.018	0.000	0.000	0.000	0.000
378	A	1733	PHE	0	0.038	0.025	78.016	0.000	0.000	0.000	0.000	0.000	0.000
379	A	1734	ALA	0	0.026	0.009	77.706	0.000	0.000	0.000	0.000	0.000	0.000
380	A	1735	ASP	-1	-0.853	-0.906	78.674	-0.014	-0.014	0.000	0.000	0.000	0.000
381	A	1736	PHE	0	0.007	0.006	81.060	0.000	0.000	0.000	0.000	0.000	0.000
382	A	1737	ILE	0	0.045	0.021	81.513	0.000	0.000	0.000	0.000	0.000	0.000
383	A	1738	ASN	0	-0.008	-0.004	80.278	0.001	0.001	0.000	0.000	0.000	0.000
384	A	1739	GLU	-1	-0.801	-0.896	84.489	-0.011	-0.011	0.000	0.000	0.000	0.000
385	A	1740	TYR	0	-0.004	-0.011	86.762	0.000	0.000	0.000	0.000	0.000	0.000
386	A	1741	LYS	1	0.889	0.948	84.042	0.009	0.009	0.000	0.000	0.000	0.000
387	A	1742	LYS	1	0.793	0.881	86.674	0.012	0.012	0.000	0.000	0.000	0.000
388	A	1743	ALA	0	-0.013	-0.014	89.735	0.000	0.000	0.000	0.000	0.000	0.000
389	A	1744	GLN	0	-0.045	-0.030	92.302	0.000	0.000	0.000	0.000	0.000	0.000
390	A	1745	ALA	0	0.008	0.007	92.365	0.000	0.000	0.000	0.000	0.000	0.000
391	A	1746	GLN	0	-0.002	-0.008	93.125	0.000	0.000	0.000	0.000	0.000	0.000
392	A	1747	ASN	0	-0.054	-0.049	95.949	0.000	0.000	0.000	0.000	0.000	0.000
393	A	1748	LEU	0	-0.004	-0.011	95.823	0.000	0.000	0.000	0.000	0.000	0.000
394	A	1749	ALA	0	-0.003	0.021	98.261	0.000	0.000	0.000	0.000	0.000	0.000
395	A	1750	ALA	0	0.082	0.039	100.058	0.000	0.000	0.000	0.000	0.000	0.000
396	A	1751	GLU	-1	-0.799	-0.863	101.087	-0.007	-0.007	0.000	0.000	0.000	0.000
397	A	1752	GLU	-1	-0.877	-0.939	103.210	-0.005	-0.005	0.000	0.000	0.000	0.000
398	A	1753	GLU	-1	-0.912	-0.965	101.757	-0.007	-0.007	0.000	0.000	0.000	0.000
399	A	1754	GLU	-1	-0.852	-0.938	105.798	-0.007	-0.007	0.000	0.000	0.000	0.000
400	A	1755	ARG	1	0.762	0.897	104.347	0.006	0.006	0.000	0.000	0.000	0.000
401	A	1756	LEU	0	-0.005	-0.013	106.644	0.000	0.000	0.000	0.000	0.000	0.000
402	A	1757	TYR	0	-0.003	0.008	110.079	0.000	0.000	0.000	0.000	0.000	0.000
403	A	1758	ILE	0	-0.007	-0.002	111.851	0.000	0.000	0.000	0.000	0.000	0.000
404	A	1759	LYS	1	0.911	0.957	113.147	0.005	0.005	0.000	0.000	0.000	0.000
405	A	1760	HIS	0	-0.021	-0.015	114.140	0.000	0.000	0.000	0.000	0.000	0.000
406	A	1761	LYS	1	0.846	0.890	115.982	0.006	0.006	0.000	0.000	0.000	0.000
407	A	1762	LYS	1	0.925	0.956	117.538	0.005	0.005	0.000	0.000	0.000	0.000
408	A	1763	ILE	0	-0.071	-0.018	118.268	0.000	0.000	0.000	0.000	0.000	0.000
409	A	1764	VAL	0	-0.014	-0.004	118.871	0.000	0.000	0.000	0.000	0.000	0.000
410	A	1765	GLU	-1	-0.849	-0.880	121.120	-0.005	-0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1352:PRO)