FMO DATABASE

FMODB ID: N3M7Q

Calculation Name: 1UX4-A-Xray310

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: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	410
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-6094960.884155
FMO2-HF: Nuclear repulsion	5930742.178332
FMO2-HF: Total energy	-164218.705823
FMO2-MP2: Total energy	-164702.587815

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.
-159.802	-151.94	6.407	-5.872	-8.396	-0.057

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 : 1 / q_Mulliken : 0.892 / q_NPA : 0.933

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	0.077	0.058	3.813	-0.270	2.002	-0.023	-1.087	-1.162	0.000
4	A	1355	HIS	0	0.058	0.028	6.963	-0.513	-0.513	0.000	0.000	0.000	0.000
5	A	1356	LYS	1	0.935	0.970	9.641	20.009	20.009	0.000	0.000	0.000	0.000
6	A	1357	LYS	1	0.953	0.974	11.765	17.907	17.907	0.000	0.000	0.000	0.000
7	A	1358	LEU	0	0.039	0.020	9.283	0.854	0.854	0.000	0.000	0.000	0.000
8	A	1359	LYS	1	0.886	0.941	13.448	16.870	16.870	0.000	0.000	0.000	0.000
9	A	1360	GLN	0	-0.023	-0.004	11.955	-1.407	-1.407	0.000	0.000	0.000	0.000
10	A	1361	LEU	0	0.008	0.003	13.882	0.998	0.998	0.000	0.000	0.000	0.000
11	A	1362	HIS	0	0.033	0.024	15.705	-0.947	-0.947	0.000	0.000	0.000	0.000
12	A	1363	TRP	0	-0.071	-0.038	11.704	-0.346	-0.346	0.000	0.000	0.000	0.000
13	A	1364	GLU	-1	-0.849	-0.914	18.792	-13.152	-13.152	0.000	0.000	0.000	0.000
14	A	1365	LYS	1	0.903	0.956	15.373	18.352	18.352	0.000	0.000	0.000	0.000
15	A	1366	LEU	0	0.030	-0.003	17.342	0.680	0.680	0.000	0.000	0.000	0.000
16	A	1367	ASP	-1	-0.943	-0.966	18.068	-15.141	-15.141	0.000	0.000	0.000	0.000
17	A	1368	CYS	0	-0.091	-0.053	17.569	-0.794	-0.794	0.000	0.000	0.000	0.000
18	A	1369	THR	0	-0.020	-0.007	14.940	0.088	0.088	0.000	0.000	0.000	0.000
19	A	1370	ASP	-1	-0.823	-0.894	17.660	-13.541	-13.541	0.000	0.000	0.000	0.000
20	A	1371	ASN	0	-0.048	-0.023	20.538	-0.543	-0.543	0.000	0.000	0.000	0.000
21	A	1372	SER	0	-0.021	-0.030	20.020	0.407	0.407	0.000	0.000	0.000	0.000
22	A	1373	ILE	0	-0.031	-0.006	17.814	0.032	0.032	0.000	0.000	0.000	0.000
23	A	1374	TRP	0	0.006	-0.001	14.182	-1.559	-1.559	0.000	0.000	0.000	0.000
24	A	1375	GLY	0	0.081	0.033	14.434	0.876	0.876	0.000	0.000	0.000	0.000
25	A	1376	THR	0	-0.088	-0.048	14.246	-1.356	-1.356	0.000	0.000	0.000	0.000
26	A	1377	GLY	0	0.124	0.061	10.618	0.134	0.134	0.000	0.000	0.000	0.000
27	A	1378	LYS	1	0.858	0.919	9.275	16.021	16.021	0.000	0.000	0.000	0.000
28	A	1379	ALA	0	0.048	0.036	8.247	-0.352	-0.352	0.000	0.000	0.000	0.000
29	A	1380	GLU	-1	-0.842	-0.937	4.852	-40.042	-40.042	0.000	0.000	0.000	0.000
30	A	1381	LYS	1	0.857	0.927	5.408	20.347	20.347	0.000	0.000	0.000	0.000
31	A	1382	PHE	0	0.013	0.017	7.283	2.756	2.756	0.000	0.000	0.000	0.000
32	A	1383	ALA	0	0.015	0.012	3.253	-1.430	-0.935	0.042	-0.142	-0.395	-0.001
33	A	1384	ASP	-1	-0.866	-0.955	2.234	-91.402	-87.037	6.212	-4.841	-5.737	-0.052
34	A	1385	ASP	-1	-0.890	-0.931	2.972	-21.109	-21.693	0.096	0.653	-0.165	0.000
35	A	1386	LEU	0	0.001	-0.007	5.895	3.661	3.661	0.000	0.000	0.000	0.000
36	A	1387	TYR	0	-0.066	-0.037	3.168	-0.692	0.421	0.075	-0.414	-0.773	-0.004
37	A	1388	GLU	-1	-0.918	-0.950	5.236	-26.802	-26.807	0.000	-0.003	0.008	0.000
38	A	1389	LYS	1	0.841	0.934	7.815	25.626	25.626	0.000	0.000	0.000	0.000
39	A	1390	GLY	0	0.011	0.017	8.679	2.348	2.348	0.000	0.000	0.000	0.000
40	A	1391	VAL	0	0.018	-0.010	9.496	-0.694	-0.694	0.000	0.000	0.000	0.000
41	A	1392	LEU	0	-0.027	-0.001	3.861	0.016	0.222	0.005	-0.038	-0.172	0.000
42	A	1393	ALA	0	0.062	0.004	7.888	0.922	0.922	0.000	0.000	0.000	0.000
43	A	1394	ASP	-1	-0.937	-0.944	8.617	-18.782	-18.782	0.000	0.000	0.000	0.000
44	A	1395	LEU	0	-0.029	-0.020	9.255	1.312	1.312	0.000	0.000	0.000	0.000
45	A	1396	GLU	-1	-0.973	-0.979	7.176	-32.434	-32.434	0.000	0.000	0.000	0.000
46	A	1397	LYS	1	0.888	0.939	10.450	20.440	20.440	0.000	0.000	0.000	0.000
47	A	1398	ALA	0	0.015	0.024	14.103	-0.126	-0.126	0.000	0.000	0.000	0.000
48	A	1399	PHE	0	-0.063	-0.052	13.494	1.325	1.325	0.000	0.000	0.000	0.000
49	A	1400	ALA	0	0.023	0.002	14.437	-0.992	-0.992	0.000	0.000	0.000	0.000
50	A	1401	ALA	0	0.012	0.013	16.689	0.886	0.886	0.000	0.000	0.000	0.000
51	A	1402	ARG	1	0.883	0.936	19.117	14.070	14.070	0.000	0.000	0.000	0.000
52	A	1403	GLU	-1	-0.903	-0.962	22.902	-12.865	-12.865	0.000	0.000	0.000	0.000
53	A	1404	ILE	0	0.029	0.026	25.607	0.200	0.200	0.000	0.000	0.000	0.000
54	A	1405	LYS	1	0.953	0.964	29.381	10.184	10.184	0.000	0.000	0.000	0.000
55	A	1406	SER	0	-0.059	-0.025	31.678	0.389	0.389	0.000	0.000	0.000	0.000
56	A	1407	LEU	0	0.086	0.044	33.597	-0.071	-0.071	0.000	0.000	0.000	0.000
57	A	1408	ALA	0	-0.017	0.000	36.383	-0.026	-0.026	0.000	0.000	0.000	0.000
58	A	1409	SER	0	0.031	-0.015	39.073	-0.011	-0.011	0.000	0.000	0.000	0.000
59	A	1410	LYS	1	0.953	0.980	34.201	9.070	9.070	0.000	0.000	0.000	0.000
60	A	1411	GLU	-1	-0.910	-0.928	40.181	-6.797	-6.797	0.000	0.000	0.000	0.000
61	A	1412	PHE	0	-0.083	-0.028	40.225	0.082	0.082	0.000	0.000	0.000	0.000
62	A	1417	LYS	1	0.915	0.946	40.283	7.721	7.721	0.000	0.000	0.000	0.000
63	A	1418	ILE	0	-0.072	-0.017	36.998	0.140	0.140	0.000	0.000	0.000	0.000
64	A	1419	THR	0	-0.006	-0.017	39.360	0.077	0.077	0.000	0.000	0.000	0.000
65	A	1420	PHE	0	-0.060	-0.023	33.691	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	1421	LEU	0	-0.022	0.009	38.243	0.036	0.036	0.000	0.000	0.000	0.000
67	A	1422	SER	0	0.011	0.021	40.449	0.088	0.088	0.000	0.000	0.000	0.000
68	A	1423	ARG	1	0.964	0.959	43.411	6.708	6.708	0.000	0.000	0.000	0.000
69	A	1424	ASP	-1	-0.878	-0.926	46.360	-6.550	-6.550	0.000	0.000	0.000	0.000
70	A	1425	ILE	0	0.113	0.035	41.937	0.071	0.071	0.000	0.000	0.000	0.000
71	A	1426	SER	0	-0.024	-0.021	44.193	0.065	0.065	0.000	0.000	0.000	0.000
72	A	1427	GLN	0	-0.022	0.003	45.154	0.045	0.045	0.000	0.000	0.000	0.000
73	A	1428	GLN	0	0.014	-0.007	46.778	0.072	0.072	0.000	0.000	0.000	0.000
74	A	1429	PHE	0	0.026	0.008	40.919	0.046	0.046	0.000	0.000	0.000	0.000
75	A	1430	GLY	0	-0.044	-0.011	46.500	0.016	0.016	0.000	0.000	0.000	0.000
76	A	1431	ILE	0	0.014	0.006	49.284	0.121	0.121	0.000	0.000	0.000	0.000
77	A	1432	ASN	0	-0.034	-0.008	48.910	0.048	0.048	0.000	0.000	0.000	0.000
78	A	1433	LEU	0	0.041	0.024	44.959	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	1434	HIS	0	-0.042	-0.024	49.484	0.065	0.065	0.000	0.000	0.000	0.000
80	A	1435	MET	0	-0.013	0.032	52.030	-0.011	-0.011	0.000	0.000	0.000	0.000
81	A	1436	TYR	0	0.039	-0.013	48.383	0.007	0.007	0.000	0.000	0.000	0.000
82	A	1437	SER	0	-0.075	-0.063	49.177	-0.146	-0.146	0.000	0.000	0.000	0.000
83	A	1438	SER	0	-0.038	-0.023	50.272	-0.078	-0.078	0.000	0.000	0.000	0.000
84	A	1439	LEU	0	-0.031	0.022	46.971	-0.013	-0.013	0.000	0.000	0.000	0.000
85	A	1440	SER	0	0.030	0.012	43.989	-0.069	-0.069	0.000	0.000	0.000	0.000
86	A	1441	VAL	0	0.077	0.016	39.457	-0.022	-0.022	0.000	0.000	0.000	0.000
87	A	1442	ALA	0	0.010	0.019	39.262	-0.065	-0.065	0.000	0.000	0.000	0.000
88	A	1443	ASP	-1	-0.924	-0.975	40.243	-7.349	-7.349	0.000	0.000	0.000	0.000
89	A	1444	LEU	0	-0.069	-0.015	42.721	0.140	0.140	0.000	0.000	0.000	0.000
90	A	1445	VAL	0	0.028	-0.001	37.623	0.043	0.043	0.000	0.000	0.000	0.000
91	A	1446	LYS	1	0.944	0.984	39.959	7.556	7.556	0.000	0.000	0.000	0.000
92	A	1447	LYS	1	0.884	0.951	40.860	6.613	6.613	0.000	0.000	0.000	0.000
93	A	1448	ILE	0	0.021	0.016	40.243	0.084	0.084	0.000	0.000	0.000	0.000
94	A	1449	LEU	0	-0.003	0.001	35.715	0.046	0.046	0.000	0.000	0.000	0.000
95	A	1450	ASN	0	0.012	0.002	39.368	-0.228	-0.228	0.000	0.000	0.000	0.000
96	A	1451	CYS	0	-0.090	-0.037	41.350	0.108	0.108	0.000	0.000	0.000	0.000
97	A	1452	ASP	-1	-0.832	-0.912	44.155	-6.878	-6.878	0.000	0.000	0.000	0.000
98	A	1453	ARG	1	0.968	0.982	47.222	5.950	5.950	0.000	0.000	0.000	0.000
99	A	1454	ASP	-1	-0.853	-0.948	50.623	-6.369	-6.369	0.000	0.000	0.000	0.000
100	A	1455	PHE	0	0.010	0.018	43.697	0.027	0.027	0.000	0.000	0.000	0.000
101	A	1456	LEU	0	0.015	0.010	45.703	0.034	0.034	0.000	0.000	0.000	0.000
102	A	1457	GLN	0	-0.080	-0.040	49.393	0.051	0.051	0.000	0.000	0.000	0.000
103	A	1458	THR	0	-0.017	-0.022	51.373	0.199	0.199	0.000	0.000	0.000	0.000
104	A	1459	PRO	0	0.049	0.013	51.033	-0.131	-0.131	0.000	0.000	0.000	0.000
105	A	1460	SER	0	0.036	0.016	50.936	-0.093	-0.093	0.000	0.000	0.000	0.000
106	A	1461	VAL	0	-0.005	0.005	46.819	-0.085	-0.085	0.000	0.000	0.000	0.000
107	A	1462	VAL	0	0.019	0.021	46.329	-0.165	-0.165	0.000	0.000	0.000	0.000
108	A	1463	GLU	-1	-0.937	-0.971	46.341	-6.341	-6.341	0.000	0.000	0.000	0.000
109	A	1464	PHE	0	-0.001	-0.013	44.806	-0.103	-0.103	0.000	0.000	0.000	0.000
110	A	1465	LEU	0	-0.063	-0.033	41.969	-0.149	-0.149	0.000	0.000	0.000	0.000
111	A	1466	SER	0	0.040	0.000	42.020	-0.288	-0.288	0.000	0.000	0.000	0.000
112	A	1467	LYS	1	0.944	0.985	43.463	6.502	6.502	0.000	0.000	0.000	0.000
113	A	1468	SER	0	0.095	0.042	41.726	-0.105	-0.105	0.000	0.000	0.000	0.000
114	A	1469	GLU	-1	-0.953	-0.976	40.980	-7.069	-7.069	0.000	0.000	0.000	0.000
115	A	1470	ILE	0	-0.071	-0.024	40.991	-0.041	-0.041	0.000	0.000	0.000	0.000
116	A	1471	ILE	0	-0.044	-0.022	36.679	-0.214	-0.214	0.000	0.000	0.000	0.000
117	A	1472	GLU	-1	-0.985	-0.993	36.449	-8.257	-8.257	0.000	0.000	0.000	0.000
118	A	1473	VAL	0	0.073	0.043	32.001	0.101	0.101	0.000	0.000	0.000	0.000
119	A	1474	SER	0	-0.060	-0.022	33.216	-0.205	-0.205	0.000	0.000	0.000	0.000
120	A	1475	VAL	0	0.106	0.023	28.629	-0.175	-0.175	0.000	0.000	0.000	0.000
121	A	1476	ASN	0	-0.072	-0.051	29.950	-0.393	-0.393	0.000	0.000	0.000	0.000
122	A	1477	LEU	0	0.039	0.029	31.118	-0.265	-0.265	0.000	0.000	0.000	0.000
123	A	1478	ALA	0	0.103	0.066	28.621	-0.043	-0.043	0.000	0.000	0.000	0.000
124	A	1479	ARG	1	0.906	0.962	26.584	10.516	10.516	0.000	0.000	0.000	0.000
125	A	1480	ASN	0	-0.087	-0.056	27.792	-0.128	-0.128	0.000	0.000	0.000	0.000
126	A	1481	TYR	0	0.065	0.018	30.084	0.004	0.004	0.000	0.000	0.000	0.000
127	A	1482	ALA	0	0.052	0.043	24.777	-0.128	-0.128	0.000	0.000	0.000	0.000
128	A	1483	PRO	0	-0.088	-0.034	25.538	-0.269	-0.269	0.000	0.000	0.000	0.000
129	A	1484	TYR	0	-0.054	-0.039	26.588	0.044	0.044	0.000	0.000	0.000	0.000
130	A	1485	SER	0	-0.039	-0.016	25.975	0.073	0.073	0.000	0.000	0.000	0.000
131	A	1486	THR	0	-0.021	-0.030	25.812	0.067	0.067	0.000	0.000	0.000	0.000
132	A	1487	ASP	-1	-0.848	-0.921	21.579	-14.147	-14.147	0.000	0.000	0.000	0.000
133	A	1488	TRP	0	-0.027	-0.027	24.638	0.376	0.376	0.000	0.000	0.000	0.000
134	A	1489	GLU	-1	-0.825	-0.919	22.857	-13.080	-13.080	0.000	0.000	0.000	0.000
135	A	1490	GLY	0	-0.068	-0.011	22.323	-0.678	-0.678	0.000	0.000	0.000	0.000
136	A	1491	VAL	0	-0.082	-0.032	23.270	-0.192	-0.192	0.000	0.000	0.000	0.000
137	A	1492	ARG	1	0.969	0.974	25.903	11.799	11.799	0.000	0.000	0.000	0.000
138	A	1493	ASN	0	0.022	0.009	28.539	0.611	0.611	0.000	0.000	0.000	0.000
139	A	1494	LEU	0	-0.007	-0.005	29.179	-0.307	-0.307	0.000	0.000	0.000	0.000
140	A	1495	GLU	-1	-0.961	-0.984	30.072	-9.999	-9.999	0.000	0.000	0.000	0.000
141	A	1496	ASP	-1	-0.921	-0.963	25.706	-11.721	-11.721	0.000	0.000	0.000	0.000
142	A	1497	ALA	0	-0.017	0.006	25.307	-0.633	-0.633	0.000	0.000	0.000	0.000
143	A	1498	LYS	1	0.917	0.951	23.446	13.058	13.058	0.000	0.000	0.000	0.000
144	A	1499	PRO	0	-0.047	-0.034	21.804	0.276	0.276	0.000	0.000	0.000	0.000
145	A	1500	PRO	0	0.046	0.053	24.419	0.159	0.159	0.000	0.000	0.000	0.000
146	A	1501	GLU	-1	-0.917	-0.958	22.319	-14.027	-14.027	0.000	0.000	0.000	0.000
147	A	1502	LYS	1	0.814	0.890	25.594	10.759	10.759	0.000	0.000	0.000	0.000
148	A	1503	ASP	-1	-0.856	-0.939	28.959	-9.221	-9.221	0.000	0.000	0.000	0.000
149	A	1504	PRO	0	0.088	0.021	31.863	0.218	0.218	0.000	0.000	0.000	0.000
150	A	1505	ASN	0	-0.008	0.016	34.520	0.538	0.538	0.000	0.000	0.000	0.000
151	A	1506	ASP	-1	-0.975	-0.981	35.089	-8.522	-8.522	0.000	0.000	0.000	0.000
152	A	1507	LEU	0	-0.041	-0.014	34.211	0.036	0.036	0.000	0.000	0.000	0.000
153	A	1508	GLN	0	-0.006	-0.018	38.410	0.300	0.300	0.000	0.000	0.000	0.000
154	A	1509	ARG	1	0.945	0.990	40.726	6.742	6.742	0.000	0.000	0.000	0.000
155	A	1510	ALA	0	0.039	0.016	41.669	-0.106	-0.106	0.000	0.000	0.000	0.000
156	A	1511	ASP	-1	-0.694	-0.854	37.442	-8.180	-8.180	0.000	0.000	0.000	0.000
157	A	1512	GLN	0	-0.037	-0.032	36.959	-0.242	-0.242	0.000	0.000	0.000	0.000
158	A	1513	ILE	0	-0.033	-0.005	37.090	-0.177	-0.177	0.000	0.000	0.000	0.000
159	A	1514	TYR	0	0.014	-0.011	35.540	-0.154	-0.154	0.000	0.000	0.000	0.000
160	A	1515	LEU	0	-0.024	-0.010	31.344	-0.161	-0.161	0.000	0.000	0.000	0.000
161	A	1516	GLN	0	-0.020	-0.061	33.253	-0.131	-0.131	0.000	0.000	0.000	0.000
162	A	1517	LEU	0	-0.017	-0.011	34.297	-0.068	-0.068	0.000	0.000	0.000	0.000
163	A	1518	MET	0	-0.052	-0.014	34.301	-0.166	-0.166	0.000	0.000	0.000	0.000
164	A	1519	VAL	0	0.035	0.043	30.214	-0.163	-0.163	0.000	0.000	0.000	0.000
165	A	1520	ASN	0	-0.012	0.011	29.149	-0.584	-0.584	0.000	0.000	0.000	0.000
166	A	1521	LEU	0	-0.023	0.002	29.175	-0.259	-0.259	0.000	0.000	0.000	0.000
167	A	1522	GLU	-1	-0.899	-0.947	29.859	-10.073	-10.073	0.000	0.000	0.000	0.000
168	A	1523	SER	0	0.004	0.001	26.588	0.285	0.285	0.000	0.000	0.000	0.000
169	A	1524	TYR	0	-0.083	-0.073	29.537	0.043	0.043	0.000	0.000	0.000	0.000
170	A	1525	TRP	0	0.075	0.031	32.798	0.299	0.299	0.000	0.000	0.000	0.000
171	A	1526	GLY	0	0.053	0.029	35.646	0.246	0.246	0.000	0.000	0.000	0.000
172	A	1527	SER	0	-0.032	-0.035	34.828	0.296	0.296	0.000	0.000	0.000	0.000
173	A	1528	ARG	1	0.765	0.904	36.390	8.388	8.388	0.000	0.000	0.000	0.000
174	A	1529	MET	0	-0.038	-0.024	38.082	0.261	0.261	0.000	0.000	0.000	0.000
175	A	1530	ARG	1	0.951	0.982	37.397	8.425	8.425	0.000	0.000	0.000	0.000
176	A	1531	ALA	0	0.034	0.031	40.976	0.164	0.164	0.000	0.000	0.000	0.000
177	A	1532	LEU	0	0.021	-0.012	41.264	0.211	0.211	0.000	0.000	0.000	0.000
178	A	1533	THR	0	-0.054	-0.029	44.204	0.221	0.221	0.000	0.000	0.000	0.000
179	A	1534	VAL	0	0.077	0.031	46.086	0.173	0.173	0.000	0.000	0.000	0.000
180	A	1535	VAL	0	-0.086	-0.047	44.477	0.155	0.155	0.000	0.000	0.000	0.000
181	A	1536	THR	0	-0.110	-0.054	47.633	0.138	0.138	0.000	0.000	0.000	0.000
182	A	1537	SER	0	-0.011	-0.012	50.405	0.101	0.101	0.000	0.000	0.000	0.000
183	A	1538	TYR	0	0.086	0.049	51.212	0.157	0.157	0.000	0.000	0.000	0.000
184	A	1539	GLU	-1	-0.910	-0.949	53.043	-5.509	-5.509	0.000	0.000	0.000	0.000
185	A	1540	ARG	1	0.916	0.959	53.758	5.964	5.964	0.000	0.000	0.000	0.000
186	A	1541	GLU	-1	-0.873	-0.933	51.666	-6.137	-6.137	0.000	0.000	0.000	0.000
187	A	1542	TYR	0	0.023	0.012	56.372	0.105	0.105	0.000	0.000	0.000	0.000
188	A	1543	ASN	0	-0.018	-0.011	57.961	0.149	0.149	0.000	0.000	0.000	0.000
189	A	1544	GLU	-1	-0.945	-0.984	58.901	-5.399	-5.399	0.000	0.000	0.000	0.000
190	A	1545	LEU	0	-0.021	-0.022	56.781	0.111	0.111	0.000	0.000	0.000	0.000
191	A	1546	LEU	0	0.030	0.018	60.949	0.082	0.082	0.000	0.000	0.000	0.000
192	A	1547	ALA	0	-0.012	0.003	63.117	0.106	0.106	0.000	0.000	0.000	0.000
193	A	1548	LYS	1	0.851	0.928	60.866	5.386	5.386	0.000	0.000	0.000	0.000
194	A	1549	LEU	0	0.077	0.025	62.331	0.032	0.032	0.000	0.000	0.000	0.000
195	A	1550	ARG	1	1.014	1.009	65.984	4.909	4.909	0.000	0.000	0.000	0.000
196	A	1551	LYS	1	0.773	0.879	68.836	4.646	4.646	0.000	0.000	0.000	0.000
197	A	1552	VAL	0	0.009	0.010	67.400	0.053	0.053	0.000	0.000	0.000	0.000
198	A	1553	ASP	-1	-0.701	-0.815	69.398	-4.645	-4.645	0.000	0.000	0.000	0.000
199	A	1554	LYS	1	0.899	0.959	72.000	4.438	4.438	0.000	0.000	0.000	0.000
200	A	1555	ALA	0	-0.002	-0.006	73.540	0.063	0.063	0.000	0.000	0.000	0.000
201	A	1556	VAL	0	0.019	0.003	72.114	0.050	0.050	0.000	0.000	0.000	0.000
202	A	1557	SER	0	-0.013	-0.017	75.293	0.057	0.057	0.000	0.000	0.000	0.000
203	A	1558	ALA	0	0.000	0.017	77.600	0.055	0.055	0.000	0.000	0.000	0.000
204	A	1559	LEU	0	-0.031	-0.018	76.986	0.048	0.048	0.000	0.000	0.000	0.000
205	A	1560	GLN	0	-0.026	-0.003	77.324	0.086	0.086	0.000	0.000	0.000	0.000
206	A	1561	GLU	-1	-0.948	-0.969	80.400	-3.980	-3.980	0.000	0.000	0.000	0.000
207	A	1562	SER	0	0.021	-0.012	83.217	0.017	0.017	0.000	0.000	0.000	0.000
208	A	1563	ASP	-1	-0.885	-0.954	85.783	-3.696	-3.696	0.000	0.000	0.000	0.000
209	A	1564	ASN	0	0.015	-0.001	88.683	0.061	0.061	0.000	0.000	0.000	0.000
210	A	1565	LEU	0	0.012	0.027	84.096	0.030	0.030	0.000	0.000	0.000	0.000
211	A	1566	ARG	1	0.852	0.906	83.736	3.857	3.857	0.000	0.000	0.000	0.000
212	A	1567	ASN	0	0.000	0.013	88.359	0.023	0.023	0.000	0.000	0.000	0.000
213	A	1568	VAL	0	0.018	0.017	90.114	0.025	0.025	0.000	0.000	0.000	0.000
214	A	1569	PHE	0	0.000	-0.018	84.481	0.012	0.012	0.000	0.000	0.000	0.000
215	A	1570	ASN	0	0.015	0.005	90.101	0.011	0.011	0.000	0.000	0.000	0.000
216	A	1571	VAL	0	0.012	0.025	92.873	0.035	0.035	0.000	0.000	0.000	0.000
217	A	1572	ILE	0	0.001	-0.016	90.111	0.031	0.031	0.000	0.000	0.000	0.000
218	A	1573	LEU	0	-0.028	-0.004	91.722	0.011	0.011	0.000	0.000	0.000	0.000
219	A	1574	ALA	0	-0.109	-0.042	93.386	0.026	0.026	0.000	0.000	0.000	0.000
220	A	1575	VAL	0	0.013	-0.006	96.675	0.024	0.024	0.000	0.000	0.000	0.000
221	A	1576	GLY	0	-0.001	0.001	94.820	0.024	0.024	0.000	0.000	0.000	0.000
222	A	1577	ASN	0	0.014	-0.011	95.205	0.003	0.003	0.000	0.000	0.000	0.000
223	A	1578	PHE	0	-0.026	-0.001	97.288	0.029	0.029	0.000	0.000	0.000	0.000
224	A	1579	MET	0	-0.064	-0.022	98.012	0.013	0.013	0.000	0.000	0.000	0.000
225	A	1580	ASN	0	-0.150	-0.062	95.291	-0.041	-0.041	0.000	0.000	0.000	0.000
226	A	1581	ASP	-1	-0.832	-0.925	98.274	-3.301	-3.301	0.000	0.000	0.000	0.000
227	A	1582	THR	0	-0.009	-0.015	99.670	-0.009	-0.009	0.000	0.000	0.000	0.000
228	A	1583	SER	0	-0.031	-0.016	97.265	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	1584	LYS	1	0.932	1.001	93.634	3.420	3.420	0.000	0.000	0.000	0.000
230	A	1585	GLN	0	-0.004	-0.018	95.430	0.002	0.002	0.000	0.000	0.000	0.000
231	A	1586	ALA	0	0.008	0.008	91.122	-0.028	-0.028	0.000	0.000	0.000	0.000
232	A	1587	GLN	0	0.004	-0.005	89.937	0.018	0.018	0.000	0.000	0.000	0.000
233	A	1588	GLY	0	0.029	0.013	88.388	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	1589	PHE	0	-0.082	-0.029	86.131	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	1590	LYS	1	1.020	1.015	78.165	4.093	4.093	0.000	0.000	0.000	0.000
236	A	1591	LEU	0	0.109	0.033	78.876	0.034	0.034	0.000	0.000	0.000	0.000
237	A	1592	SER	0	-0.072	-0.031	80.951	0.014	0.014	0.000	0.000	0.000	0.000
238	A	1593	THR	0	-0.020	-0.050	81.903	0.001	0.001	0.000	0.000	0.000	0.000
239	A	1594	LEU	0	0.032	0.043	83.713	0.039	0.039	0.000	0.000	0.000	0.000
240	A	1595	GLN	0	0.039	0.021	80.956	0.010	0.010	0.000	0.000	0.000	0.000
241	A	1596	ARG	1	0.887	0.968	83.030	3.881	3.881	0.000	0.000	0.000	0.000
242	A	1597	LEU	0	0.039	0.024	87.235	0.047	0.047	0.000	0.000	0.000	0.000
243	A	1598	THR	0	-0.035	-0.016	88.046	0.041	0.041	0.000	0.000	0.000	0.000
244	A	1599	PHE	0	-0.068	-0.035	85.027	-0.006	-0.006	0.000	0.000	0.000	0.000
245	A	1600	ILE	0	0.010	0.022	90.798	0.018	0.018	0.000	0.000	0.000	0.000
246	A	1601	LYS	1	1.001	0.994	93.075	3.488	3.488	0.000	0.000	0.000	0.000
247	A	1602	ASP	-1	-0.674	-0.787	96.837	-3.223	-3.223	0.000	0.000	0.000	0.000
248	A	1603	THR	0	-0.037	-0.026	100.592	-0.007	-0.007	0.000	0.000	0.000	0.000
249	A	1604	THR	0	-0.091	-0.075	102.770	0.002	0.002	0.000	0.000	0.000	0.000
250	A	1605	ASN	0	-0.119	-0.057	98.374	-0.053	-0.053	0.000	0.000	0.000	0.000
251	A	1606	SER	0	-0.026	-0.013	98.755	-0.028	-0.028	0.000	0.000	0.000	0.000
252	A	1607	MET	0	-0.027	-0.007	97.366	-0.032	-0.032	0.000	0.000	0.000	0.000
253	A	1608	THR	0	-0.010	-0.012	92.353	0.004	0.004	0.000	0.000	0.000	0.000
254	A	1609	PHE	0	-0.019	-0.036	94.008	0.011	0.011	0.000	0.000	0.000	0.000
255	A	1610	LEU	0	0.001	0.010	89.466	0.014	0.014	0.000	0.000	0.000	0.000
256	A	1611	ASN	0	0.062	0.013	93.502	-0.010	-0.010	0.000	0.000	0.000	0.000
257	A	1612	TYR	0	-0.015	0.002	95.978	0.022	0.022	0.000	0.000	0.000	0.000
258	A	1613	VAL	0	0.031	0.031	93.266	0.013	0.013	0.000	0.000	0.000	0.000
259	A	1614	GLU	-1	-0.657	-0.832	93.784	-3.388	-3.388	0.000	0.000	0.000	0.000
260	A	1615	LYS	1	0.942	0.983	95.513	3.216	3.216	0.000	0.000	0.000	0.000
261	A	1616	ILE	0	-0.118	-0.065	98.958	0.024	0.024	0.000	0.000	0.000	0.000
262	A	1617	VAL	0	0.011	0.019	94.921	0.011	0.011	0.000	0.000	0.000	0.000
263	A	1618	ARG	1	0.829	0.910	97.452	3.333	3.333	0.000	0.000	0.000	0.000
264	A	1619	LEU	0	-0.086	-0.045	98.936	0.025	0.025	0.000	0.000	0.000	0.000
265	A	1620	ASN	0	0.016	0.003	101.582	0.037	0.037	0.000	0.000	0.000	0.000
266	A	1621	TYR	0	-0.017	-0.009	98.123	0.023	0.023	0.000	0.000	0.000	0.000
267	A	1622	PRO	0	-0.021	-0.003	97.676	-0.047	-0.047	0.000	0.000	0.000	0.000
268	A	1623	SER	0	-0.018	-0.008	96.847	-0.006	-0.006	0.000	0.000	0.000	0.000
269	A	1624	PHE	0	0.063	0.042	93.313	-0.027	-0.027	0.000	0.000	0.000	0.000
270	A	1625	ASN	0	-0.049	-0.028	91.944	-0.042	-0.042	0.000	0.000	0.000	0.000
271	A	1626	ASP	-1	-0.811	-0.901	90.922	-3.527	-3.527	0.000	0.000	0.000	0.000
272	A	1627	PHE	0	0.031	-0.001	86.478	-0.048	-0.048	0.000	0.000	0.000	0.000
273	A	1628	LEU	0	-0.109	-0.037	86.341	-0.058	-0.058	0.000	0.000	0.000	0.000
274	A	1629	SER	0	-0.105	-0.063	85.757	-0.037	-0.037	0.000	0.000	0.000	0.000
275	A	1630	GLU	-1	-0.796	-0.884	84.867	-3.749	-3.749	0.000	0.000	0.000	0.000
276	A	1631	LEU	0	-0.041	-0.020	81.656	-0.059	-0.059	0.000	0.000	0.000	0.000
277	A	1632	GLU	-1	-0.918	-0.964	79.917	-4.111	-4.111	0.000	0.000	0.000	0.000
278	A	1633	PRO	0	0.075	0.020	76.330	-0.048	-0.048	0.000	0.000	0.000	0.000
279	A	1634	VAL	0	-0.033	-0.006	76.126	-0.060	-0.060	0.000	0.000	0.000	0.000
280	A	1635	LEU	0	-0.041	-0.026	76.830	-0.028	-0.028	0.000	0.000	0.000	0.000
281	A	1636	ASP	-1	-0.892	-0.928	74.720	-4.406	-4.406	0.000	0.000	0.000	0.000
282	A	1637	VAL	0	-0.070	-0.052	70.245	-0.090	-0.090	0.000	0.000	0.000	0.000
283	A	1638	VAL	0	0.020	0.034	71.693	-0.050	-0.050	0.000	0.000	0.000	0.000
284	A	1639	LYS	1	0.847	0.922	69.717	4.549	4.549	0.000	0.000	0.000	0.000
285	A	1640	VAL	0	-0.023	-0.008	65.912	-0.071	-0.071	0.000	0.000	0.000	0.000
286	A	1641	SER	0	-0.019	0.011	63.254	0.045	0.045	0.000	0.000	0.000	0.000
287	A	1642	ILE	0	0.064	0.028	64.271	-0.077	-0.077	0.000	0.000	0.000	0.000
288	A	1643	GLU	-1	-0.912	-0.977	60.693	-5.276	-5.276	0.000	0.000	0.000	0.000
289	A	1644	GLN	0	-0.034	-0.016	57.314	-0.062	-0.062	0.000	0.000	0.000	0.000
290	A	1645	LEU	0	0.000	0.016	59.269	-0.090	-0.090	0.000	0.000	0.000	0.000
291	A	1646	VAL	0	0.032	0.016	58.664	-0.064	-0.064	0.000	0.000	0.000	0.000
292	A	1647	ASN	0	-0.045	-0.039	55.594	-0.038	-0.038	0.000	0.000	0.000	0.000
293	A	1648	ASP	-1	-0.822	-0.907	55.226	-5.689	-5.689	0.000	0.000	0.000	0.000
294	A	1649	CYS	0	-0.017	0.010	55.152	-0.083	-0.083	0.000	0.000	0.000	0.000
295	A	1650	LYS	1	0.922	0.967	52.650	5.840	5.840	0.000	0.000	0.000	0.000
296	A	1651	ASP	-1	-0.906	-0.975	50.959	-6.406	-6.406	0.000	0.000	0.000	0.000
297	A	1652	PHE	0	-0.027	0.019	50.578	-0.144	-0.144	0.000	0.000	0.000	0.000
298	A	1653	SER	0	0.041	0.004	50.920	-0.102	-0.102	0.000	0.000	0.000	0.000
299	A	1654	GLN	0	-0.034	-0.007	45.520	-0.309	-0.309	0.000	0.000	0.000	0.000
300	A	1655	SER	0	-0.048	-0.034	46.496	-0.231	-0.231	0.000	0.000	0.000	0.000
301	A	1656	ILE	0	0.013	-0.009	45.742	-0.174	-0.174	0.000	0.000	0.000	0.000
302	A	1657	VAL	0	0.016	0.025	43.837	-0.166	-0.166	0.000	0.000	0.000	0.000
303	A	1658	ASN	0	-0.058	-0.027	42.057	-0.313	-0.313	0.000	0.000	0.000	0.000
304	A	1659	VAL	0	0.032	0.026	41.026	-0.222	-0.222	0.000	0.000	0.000	0.000
305	A	1660	GLU	-1	-0.872	-0.918	40.519	-7.293	-7.293	0.000	0.000	0.000	0.000
306	A	1661	ARG	1	1.021	1.027	34.557	8.588	8.588	0.000	0.000	0.000	0.000
307	A	1662	SER	0	-0.154	-0.111	36.368	-0.301	-0.301	0.000	0.000	0.000	0.000
308	A	1663	VAL	0	-0.013	-0.026	35.749	-0.260	-0.260	0.000	0.000	0.000	0.000
309	A	1664	GLU	-1	-0.958	-0.978	36.078	-8.143	-8.143	0.000	0.000	0.000	0.000
310	A	1665	ILE	0	-0.028	-0.026	33.198	-0.218	-0.218	0.000	0.000	0.000	0.000
311	A	1666	GLY	0	-0.014	0.008	32.587	-0.179	-0.179	0.000	0.000	0.000	0.000
312	A	1667	ASN	0	-0.047	-0.003	30.801	-0.517	-0.517	0.000	0.000	0.000	0.000
313	A	1668	LEU	0	-0.040	-0.030	32.064	-0.118	-0.118	0.000	0.000	0.000	0.000
314	A	1669	SER	0	-0.030	-0.030	31.467	-0.039	-0.039	0.000	0.000	0.000	0.000
315	A	1670	ASP	-1	-0.857	-0.929	26.081	-11.866	-11.866	0.000	0.000	0.000	0.000
316	A	1671	SER	0	-0.025	-0.017	29.731	0.040	0.040	0.000	0.000	0.000	0.000
317	A	1672	SER	0	-0.079	-0.049	25.467	-0.100	-0.100	0.000	0.000	0.000	0.000
318	A	1673	LYS	1	1.013	1.000	25.751	11.352	11.352	0.000	0.000	0.000	0.000
319	A	1674	PHE	0	-0.051	-0.013	27.513	0.200	0.200	0.000	0.000	0.000	0.000
320	A	1675	HIS	0	0.081	0.057	29.788	-0.180	-0.180	0.000	0.000	0.000	0.000
321	A	1676	PRO	0	-0.001	-0.006	29.613	0.346	0.346	0.000	0.000	0.000	0.000
322	A	1677	LEU	0	-0.072	-0.052	32.111	0.271	0.271	0.000	0.000	0.000	0.000
323	A	1678	ASP	-1	-0.772	-0.834	34.760	-8.428	-8.428	0.000	0.000	0.000	0.000
324	A	1679	LYS	1	0.870	0.935	36.414	8.025	8.025	0.000	0.000	0.000	0.000
325	A	1680	VAL	0	0.072	0.029	37.282	0.229	0.229	0.000	0.000	0.000	0.000
326	A	1681	LEU	0	0.088	0.058	34.928	0.287	0.287	0.000	0.000	0.000	0.000
327	A	1682	ILE	0	-0.034	0.001	39.231	0.220	0.220	0.000	0.000	0.000	0.000
328	A	1683	LYS	1	0.892	0.931	41.445	7.195	7.195	0.000	0.000	0.000	0.000
329	A	1684	THR	0	0.029	-0.001	41.719	0.150	0.150	0.000	0.000	0.000	0.000
330	A	1685	LEU	0	-0.015	-0.002	38.776	0.147	0.147	0.000	0.000	0.000	0.000
331	A	1686	PRO	0	-0.040	-0.029	43.010	0.112	0.112	0.000	0.000	0.000	0.000
332	A	1687	VAL	0	0.000	0.015	46.425	0.139	0.139	0.000	0.000	0.000	0.000
333	A	1688	LEU	0	0.068	0.028	42.676	0.126	0.126	0.000	0.000	0.000	0.000
334	A	1689	PRO	0	-0.006	-0.003	46.562	0.114	0.114	0.000	0.000	0.000	0.000
335	A	1690	GLU	-1	-0.874	-0.943	49.381	-5.750	-5.750	0.000	0.000	0.000	0.000
336	A	1691	ALA	0	-0.030	-0.027	49.325	0.131	0.131	0.000	0.000	0.000	0.000
337	A	1692	ARG	1	0.960	1.002	48.256	6.597	6.597	0.000	0.000	0.000	0.000
338	A	1693	LYS	1	0.908	0.978	50.841	5.703	5.703	0.000	0.000	0.000	0.000
339	A	1694	LYS	1	0.907	0.949	54.104	5.695	5.695	0.000	0.000	0.000	0.000
340	A	1695	GLY	0	0.004	-0.002	52.975	0.080	0.080	0.000	0.000	0.000	0.000
341	A	1696	ASP	-1	-0.859	-0.932	53.641	-6.011	-6.011	0.000	0.000	0.000	0.000
342	A	1697	LEU	0	-0.026	-0.020	55.836	0.108	0.108	0.000	0.000	0.000	0.000
343	A	1698	LEU	0	-0.049	-0.027	56.671	0.114	0.114	0.000	0.000	0.000	0.000
344	A	1699	GLU	-1	-0.905	-0.969	54.170	-5.869	-5.869	0.000	0.000	0.000	0.000
345	A	1700	ASP	-1	-0.916	-0.971	58.026	-5.374	-5.374	0.000	0.000	0.000	0.000
346	A	1701	GLU	-1	-0.953	-0.987	61.253	-4.876	-4.876	0.000	0.000	0.000	0.000
347	A	1702	VAL	0	0.002	0.009	59.603	0.079	0.079	0.000	0.000	0.000	0.000
348	A	1703	LYS	1	0.848	0.936	56.029	5.745	5.745	0.000	0.000	0.000	0.000
349	A	1704	LEU	0	-0.013	0.023	62.744	0.060	0.060	0.000	0.000	0.000	0.000
350	A	1705	THR	0	0.042	-0.026	65.791	0.035	0.035	0.000	0.000	0.000	0.000
351	A	1706	ILE	0	-0.094	-0.056	62.251	0.063	0.063	0.000	0.000	0.000	0.000
352	A	1707	MET	0	0.017	0.029	66.573	0.070	0.070	0.000	0.000	0.000	0.000
353	A	1708	GLU	-1	-0.931	-0.965	68.363	-4.450	-4.450	0.000	0.000	0.000	0.000
354	A	1709	PHE	0	-0.029	-0.025	69.233	0.081	0.081	0.000	0.000	0.000	0.000
355	A	1710	GLU	-1	-0.920	-0.986	66.378	-4.840	-4.840	0.000	0.000	0.000	0.000
356	A	1711	SER	0	-0.051	-0.011	70.790	0.075	0.075	0.000	0.000	0.000	0.000
357	A	1712	LEU	0	-0.011	-0.006	73.778	0.074	0.074	0.000	0.000	0.000	0.000
358	A	1713	MET	0	-0.083	-0.020	71.381	0.038	0.038	0.000	0.000	0.000	0.000
359	A	1714	HIS	0	0.053	0.031	74.751	0.046	0.046	0.000	0.000	0.000	0.000
360	A	1715	THR	0	-0.031	0.002	76.342	0.075	0.075	0.000	0.000	0.000	0.000
361	A	1716	TYR	0	-0.079	-0.044	78.844	0.085	0.085	0.000	0.000	0.000	0.000
362	A	1717	GLY	0	-0.049	-0.032	79.517	0.031	0.031	0.000	0.000	0.000	0.000
363	A	1718	GLU	-1	-0.992	-0.999	75.429	-4.281	-4.281	0.000	0.000	0.000	0.000
364	A	1719	ASP	-1	-0.770	-0.880	71.063	-4.565	-4.565	0.000	0.000	0.000	0.000
365	A	1720	SER	0	-0.007	-0.033	69.281	0.010	0.010	0.000	0.000	0.000	0.000
366	A	1721	GLY	0	-0.061	-0.022	67.103	-0.073	-0.073	0.000	0.000	0.000	0.000
367	A	1722	ASP	-1	-0.883	-0.941	66.246	-4.764	-4.764	0.000	0.000	0.000	0.000
368	A	1723	LYS	1	0.975	0.985	62.177	5.110	5.110	0.000	0.000	0.000	0.000
369	A	1724	PHE	0	-0.015	-0.023	66.385	0.031	0.031	0.000	0.000	0.000	0.000
370	A	1725	ALA	0	-0.005	-0.006	69.216	0.019	0.019	0.000	0.000	0.000	0.000
371	A	1726	LYS	1	0.982	0.981	64.172	5.027	5.027	0.000	0.000	0.000	0.000
372	A	1727	ILE	0	-0.036	-0.006	65.344	0.004	0.004	0.000	0.000	0.000	0.000
373	A	1728	SER	0	-0.003	-0.010	69.194	0.067	0.067	0.000	0.000	0.000	0.000
374	A	1729	PHE	0	-0.037	-0.023	72.604	0.082	0.082	0.000	0.000	0.000	0.000
375	A	1730	PHE	0	0.130	0.051	71.822	0.061	0.061	0.000	0.000	0.000	0.000
376	A	1731	LYS	1	0.968	0.972	74.150	4.362	4.362	0.000	0.000	0.000	0.000
377	A	1732	LYS	1	0.810	0.939	74.389	4.389	4.389	0.000	0.000	0.000	0.000
378	A	1733	PHE	0	0.012	0.022	78.135	0.072	0.072	0.000	0.000	0.000	0.000
379	A	1734	ALA	0	0.070	0.022	77.584	0.055	0.055	0.000	0.000	0.000	0.000
380	A	1735	ASP	-1	-0.924	-0.981	78.895	-4.093	-4.093	0.000	0.000	0.000	0.000
381	A	1736	PHE	0	0.019	0.016	80.963	0.055	0.055	0.000	0.000	0.000	0.000
382	A	1737	ILE	0	0.034	0.022	81.745	0.064	0.064	0.000	0.000	0.000	0.000
383	A	1738	ASN	0	-0.047	-0.046	80.616	0.071	0.071	0.000	0.000	0.000	0.000
384	A	1739	GLU	-1	-0.964	-0.988	84.543	-3.751	-3.751	0.000	0.000	0.000	0.000
385	A	1740	TYR	0	-0.035	-0.012	86.710	0.063	0.063	0.000	0.000	0.000	0.000
386	A	1741	LYS	1	1.016	1.002	84.215	3.884	3.884	0.000	0.000	0.000	0.000
387	A	1742	LYS	1	0.942	0.984	87.558	3.747	3.747	0.000	0.000	0.000	0.000
388	A	1743	ALA	0	0.026	-0.001	89.891	0.046	0.046	0.000	0.000	0.000	0.000
389	A	1744	GLN	0	-0.066	-0.060	92.232	0.025	0.025	0.000	0.000	0.000	0.000
390	A	1745	ALA	0	-0.018	0.002	92.761	0.045	0.045	0.000	0.000	0.000	0.000
391	A	1746	GLN	0	-0.025	-0.015	93.507	0.027	0.027	0.000	0.000	0.000	0.000
392	A	1747	ASN	0	-0.081	-0.031	95.518	0.054	0.054	0.000	0.000	0.000	0.000
393	A	1748	LEU	0	-0.015	-0.007	96.326	0.037	0.037	0.000	0.000	0.000	0.000
394	A	1749	ALA	0	-0.015	0.017	99.020	0.018	0.018	0.000	0.000	0.000	0.000
395	A	1750	ALA	0	0.061	0.006	100.763	0.035	0.035	0.000	0.000	0.000	0.000
396	A	1751	GLU	-1	-0.943	-0.983	101.061	-3.186	-3.186	0.000	0.000	0.000	0.000
397	A	1752	GLU	-1	-1.016	-1.023	103.724	-3.115	-3.115	0.000	0.000	0.000	0.000
398	A	1753	GLU	-1	-0.857	-0.930	102.211	-3.194	-3.194	0.000	0.000	0.000	0.000
399	A	1754	GLU	-1	-0.970	-0.975	106.417	-2.939	-2.939	0.000	0.000	0.000	0.000
400	A	1755	ARG	1	0.933	0.977	105.396	3.109	3.109	0.000	0.000	0.000	0.000
401	A	1756	LEU	0	-0.078	-0.050	107.177	0.040	0.040	0.000	0.000	0.000	0.000
402	A	1757	TYR	0	0.074	0.039	110.778	0.024	0.024	0.000	0.000	0.000	0.000
403	A	1758	ILE	0	0.003	0.002	112.413	0.038	0.038	0.000	0.000	0.000	0.000
404	A	1759	LYS	1	0.921	0.971	112.989	2.910	2.910	0.000	0.000	0.000	0.000
405	A	1760	HIS	0	-0.039	-0.039	114.617	0.009	0.009	0.000	0.000	0.000	0.000
406	A	1761	LYS	1	0.950	0.999	116.435	2.768	2.768	0.000	0.000	0.000	0.000
407	A	1762	LYS	1	0.958	0.976	118.250	2.761	2.761	0.000	0.000	0.000	0.000
408	A	1763	ILE	0	-0.033	0.002	118.484	0.022	0.022	0.000	0.000	0.000	0.000
409	A	1764	VAL	0	-0.084	-0.056	119.417	-0.007	-0.007	0.000	0.000	0.000	0.000
410	A	1765	GLU	-2	-1.872	-1.917	121.797	-5.283	-5.283	0.000	0.000	0.000	0.000

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