FMO DATABASE

FMODB ID: ZNVKN

Calculation Name: 2OCA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2OCA

Chain ID: A

ChEMBL ID:

UniProt ID: P20703

Base Structure: X-ray

Registration Date: 2023-09-27

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	494
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9566272.117709
FMO2-HF: Nuclear repulsion	9367846.348992
FMO2-HF: Total energy	-198425.768718
FMO2-MP2: Total energy	-199008.609564

3D Structure Molmil

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:1:MET)

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

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-12.501	-5.284	12.518	-6.043	-13.691	-0.03

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.014 / q_NPA : -0.009

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	3	ILE	0	-0.010	-0.009	2.898	-0.260	2.812	0.079	-1.484	-1.668	0.003
4	A	4	LYS	1	0.946	0.983	2.435	-8.346	-7.708	6.371	-1.974	-5.034	-0.009
5	A	5	VAL	0	-0.024	-0.020	4.404	-0.052	0.033	0.000	-0.022	-0.062	0.000
6	A	6	HIS	0	0.010	-0.009	7.459	0.144	0.144	0.000	0.000	0.000	0.000
7	A	7	PHE	0	0.039	0.012	10.014	-0.164	-0.164	0.000	0.000	0.000	0.000
8	A	8	HIS	0	-0.040	-0.016	13.490	0.058	0.058	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.771	-0.850	16.459	-0.021	-0.021	0.000	0.000	0.000	0.000
10	A	10	PHE	0	0.078	0.030	18.340	-0.016	-0.016	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.138	-0.077	20.635	-0.021	-0.021	0.000	0.000	0.000	0.000
12	A	12	HIS	0	-0.041	-0.044	17.565	-0.039	-0.039	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.023	0.031	12.391	0.036	0.036	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.876	0.921	11.453	-0.265	-0.265	0.000	0.000	0.000	0.000
15	A	15	ILE	0	-0.037	-0.020	8.275	0.076	0.076	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.877	-0.930	6.951	0.737	0.737	0.000	0.000	0.000	0.000
17	A	17	CYS	0	-0.019	-0.020	5.601	-0.498	-0.498	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.839	-0.905	7.274	-0.616	-0.616	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.857	-0.915	9.990	-0.351	-0.351	0.000	0.000	0.000	0.000
20	A	20	SER	0	0.030	0.018	12.642	0.034	0.034	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.053	0.014	8.333	0.016	0.016	0.000	0.000	0.000	0.000
22	A	22	PHE	0	0.003	-0.012	11.488	0.074	0.074	0.000	0.000	0.000	0.000
23	A	23	HIS	0	-0.024	-0.011	12.733	0.141	0.141	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.816	-0.881	13.070	-0.791	-0.791	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.012	-0.007	9.624	0.082	0.082	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.793	0.885	14.300	0.368	0.368	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.795	-0.871	17.484	-0.274	-0.274	0.000	0.000	0.000	0.000
28	A	28	PHE	0	-0.016	0.020	14.951	0.040	0.040	0.000	0.000	0.000	0.000
29	A	29	PHE	0	-0.006	-0.023	13.407	0.054	0.054	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.040	-0.040	18.842	0.044	0.044	0.000	0.000	0.000	0.000
31	A	31	PHE	0	-0.042	-0.037	22.407	0.006	0.006	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.773	-0.861	25.845	-0.160	-0.160	0.000	0.000	0.000	0.000
33	A	33	ALA	0	-0.046	-0.019	29.446	0.005	0.005	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.836	-0.929	31.445	-0.096	-0.096	0.000	0.000	0.000	0.000
35	A	35	GLY	0	-0.043	-0.026	34.846	0.001	0.001	0.000	0.000	0.000	0.000
36	A	36	TYR	0	-0.041	-0.030	33.563	0.009	0.009	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.923	0.960	35.745	0.112	0.112	0.000	0.000	0.000	0.000
38	A	38	PHE	0	0.005	-0.007	38.727	0.004	0.004	0.000	0.000	0.000	0.000
39	A	39	ASN	0	-0.003	0.007	35.927	0.005	0.005	0.000	0.000	0.000	0.000
40	A	40	PRO	0	0.057	0.020	38.714	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.911	0.936	30.545	0.129	0.129	0.000	0.000	0.000	0.000
42	A	42	PHE	0	-0.019	0.000	33.944	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.860	0.932	36.221	0.079	0.079	0.000	0.000	0.000	0.000
44	A	44	TYR	0	0.010	0.010	39.281	0.003	0.003	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.013	0.017	36.664	0.003	0.003	0.000	0.000	0.000	0.000
46	A	46	ASN	0	0.034	0.035	31.763	0.001	0.001	0.000	0.000	0.000	0.000
47	A	47	TRP	0	-0.068	-0.046	28.789	0.000	0.000	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.729	-0.868	26.628	-0.197	-0.197	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.002	-0.002	30.318	0.002	0.002	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.832	0.918	24.677	0.222	0.222	0.000	0.000	0.000	0.000
51	A	51	ILE	0	-0.048	-0.013	25.238	0.005	0.005	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.778	0.842	21.420	0.270	0.270	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.056	-0.027	20.319	0.013	0.013	0.000	0.000	0.000	0.000
54	A	54	LEU	0	0.043	0.035	13.503	0.005	0.005	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.795	-0.874	17.859	-0.226	-0.226	0.000	0.000	0.000	0.000
56	A	56	TYR	0	0.008	-0.021	17.187	-0.015	-0.015	0.000	0.000	0.000	0.000
57	A	57	ASN	0	-0.015	-0.006	17.151	-0.030	-0.030	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.851	0.916	12.109	0.461	0.461	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.028	0.005	13.506	-0.014	-0.014	0.000	0.000	0.000	0.000
60	A	60	LEU	0	0.007	0.002	13.697	-0.024	-0.024	0.000	0.000	0.000	0.000
61	A	61	PRO	0	-0.032	-0.009	16.354	0.029	0.029	0.000	0.000	0.000	0.000
62	A	62	PHE	0	0.038	0.012	16.595	-0.037	-0.037	0.000	0.000	0.000	0.000
63	A	63	GLY	0	-0.002	-0.002	16.450	-0.022	-0.022	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.049	-0.034	16.859	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	65	VAL	0	0.046	0.033	11.234	-0.064	-0.064	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.001	0.013	12.586	-0.069	-0.069	0.000	0.000	0.000	0.000
67	A	67	GLN	0	-0.020	-0.014	14.779	0.004	0.004	0.000	0.000	0.000	0.000
68	A	68	ILE	0	0.054	0.023	8.362	-0.013	-0.013	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.900	0.943	10.002	0.212	0.212	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.971	0.991	10.849	0.293	0.293	0.000	0.000	0.000	0.000
71	A	71	PHE	0	-0.002	0.010	9.371	0.028	0.028	0.000	0.000	0.000	0.000
72	A	72	CYS	0	-0.028	-0.017	7.173	-0.206	-0.206	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.902	-0.956	9.195	-0.452	-0.452	0.000	0.000	0.000	0.000
74	A	74	ASN	0	-0.143	-0.084	12.261	0.112	0.112	0.000	0.000	0.000	0.000
75	A	75	PHE	0	0.003	0.009	11.386	0.078	0.078	0.000	0.000	0.000	0.000
76	A	76	GLY	0	-0.002	0.021	10.513	-0.012	-0.012	0.000	0.000	0.000	0.000
77	A	77	TYR	0	-0.072	-0.057	6.039	-0.077	-0.077	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.837	0.898	2.971	1.079	2.004	0.101	-0.317	-0.709	-0.001
79	A	79	ALA	0	0.008	-0.008	2.486	-4.628	-3.073	2.207	-1.741	-2.021	-0.021
80	A	80	TRP	0	-0.012	0.006	2.287	-0.695	0.298	3.744	-0.778	-3.959	-0.002
81	A	81	ILE	0	-0.010	-0.019	3.324	0.346	0.295	0.016	0.273	-0.238	0.000
82	A	82	ASP	-1	-0.758	-0.868	6.949	0.494	0.494	0.000	0.000	0.000	0.000
83	A	83	PRO	0	0.021	0.010	9.052	-0.135	-0.135	0.000	0.000	0.000	0.000
84	A	84	GLN	0	-0.014	-0.023	11.676	-0.086	-0.086	0.000	0.000	0.000	0.000
85	A	85	ILE	0	-0.071	-0.034	10.488	-0.044	-0.044	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.130	-0.075	11.940	-0.065	-0.065	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.789	-0.860	14.979	0.064	0.064	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.844	0.926	17.680	0.054	0.054	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.738	-0.821	21.102	0.029	0.029	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.930	-0.952	23.915	0.061	0.061	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.037	-0.014	25.798	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	92	SER	0	-0.012	-0.037	28.125	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.780	0.848	29.500	0.019	0.019	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.861	0.928	32.009	-0.011	-0.011	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.771	-0.861	31.358	0.018	0.018	0.000	0.000	0.000	0.000
96	A	96	PHE	0	0.035	0.017	32.345	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.792	-0.895	34.320	-0.012	-0.012	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.864	-0.886	37.185	0.010	0.010	0.000	0.000	0.000	0.000
99	A	99	TRP	0	-0.031	-0.026	36.167	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.003	0.000	37.411	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	101	SER	0	-0.066	-0.049	39.748	0.000	0.000	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.815	0.896	40.964	-0.011	-0.011	0.000	0.000	0.000	0.000
103	A	103	LEU	0	0.014	0.025	39.616	0.000	0.000	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.926	-0.955	44.042	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	105	ILE	0	0.005	0.012	42.079	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	106	TYR	0	-0.095	-0.086	46.420	0.000	0.000	0.000	0.000	0.000	0.000
107	A	107	SER	0	-0.023	-0.023	48.479	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	108	GLY	0	0.035	0.008	51.075	0.001	0.001	0.000	0.000	0.000	0.000
109	A	109	ASN	0	-0.040	-0.022	54.471	0.002	0.002	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.828	0.933	52.342	0.013	0.013	0.000	0.000	0.000	0.000
111	A	111	ARG	1	0.906	0.956	46.539	0.004	0.004	0.000	0.000	0.000	0.000
112	A	112	ILE	0	-0.124	-0.072	46.819	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.799	-0.883	44.524	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	114	PRO	0	0.014	0.015	40.171	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	115	HIS	0	-0.015	-0.005	41.620	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	116	TRP	0	0.011	0.006	36.038	0.000	0.000	0.000	0.000	0.000	0.000
117	A	117	TYR	0	0.021	-0.009	36.351	0.000	0.000	0.000	0.000	0.000	0.000
118	A	118	GLN	0	-0.016	-0.007	35.728	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.879	0.933	35.741	0.013	0.013	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.792	-0.883	32.646	-0.031	-0.031	0.000	0.000	0.000	0.000
121	A	121	ALA	0	-0.030	-0.020	31.362	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	122	VAL	0	-0.014	0.000	30.969	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	123	PHE	0	0.021	0.017	28.714	0.000	0.000	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.853	-0.934	25.527	-0.063	-0.063	0.000	0.000	0.000	0.000
125	A	125	GLY	0	-0.025	-0.014	26.125	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	126	LEU	0	0.002	-0.008	26.484	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	127	VAL	0	0.046	0.030	23.644	0.002	0.002	0.000	0.000	0.000	0.000
128	A	128	ASN	0	-0.055	-0.042	21.814	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	129	ARG	1	0.762	0.856	20.298	-0.029	-0.029	0.000	0.000	0.000	0.000
130	A	130	ARG	1	0.827	0.911	18.755	0.051	0.051	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.813	0.889	20.684	0.099	0.099	0.000	0.000	0.000	0.000
132	A	132	ILE	0	0.011	0.014	25.405	0.007	0.007	0.000	0.000	0.000	0.000
133	A	133	LEU	0	0.016	0.006	27.577	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	134	ASN	0	0.037	0.015	30.752	0.009	0.009	0.000	0.000	0.000	0.000
135	A	135	LEU	0	0.020	0.000	32.544	0.003	0.003	0.000	0.000	0.000	0.000
136	A	136	PRO	0	0.015	0.009	36.191	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	137	THR	0	0.041	0.003	39.647	0.001	0.001	0.000	0.000	0.000	0.000
138	A	138	SER	0	-0.045	-0.009	41.725	0.002	0.002	0.000	0.000	0.000	0.000
139	A	139	ALA	0	-0.016	-0.025	39.986	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	140	GLY	0	0.047	0.030	40.685	0.001	0.001	0.000	0.000	0.000	0.000
141	A	141	ARG	1	0.763	0.833	36.296	0.055	0.055	0.000	0.000	0.000	0.000
142	A	142	SER	0	0.035	-0.003	38.265	0.001	0.001	0.000	0.000	0.000	0.000
143	A	143	LEU	0	0.024	0.017	40.182	0.002	0.002	0.000	0.000	0.000	0.000
144	A	144	ILE	0	-0.018	-0.009	34.394	0.002	0.002	0.000	0.000	0.000	0.000
145	A	145	GLN	0	0.037	-0.008	35.421	0.001	0.001	0.000	0.000	0.000	0.000
146	A	146	ALA	0	0.009	0.012	36.487	0.002	0.002	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.008	-0.012	36.675	0.003	0.003	0.000	0.000	0.000	0.000
148	A	148	LEU	0	-0.028	-0.006	30.551	0.003	0.003	0.000	0.000	0.000	0.000
149	A	149	ALA	0	0.029	0.004	33.504	0.003	0.003	0.000	0.000	0.000	0.000
150	A	150	ARG	1	0.767	0.864	35.590	0.002	0.002	0.000	0.000	0.000	0.000
151	A	151	TYR	0	0.005	-0.027	28.725	0.002	0.002	0.000	0.000	0.000	0.000
152	A	152	TYR	0	0.018	0.009	28.523	0.003	0.003	0.000	0.000	0.000	0.000
153	A	153	LEU	0	0.002	-0.013	32.998	0.003	0.003	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.831	-0.893	36.148	0.007	0.007	0.000	0.000	0.000	0.000
155	A	155	ASN	0	-0.085	-0.045	31.325	0.005	0.005	0.000	0.000	0.000	0.000
156	A	156	TYR	0	-0.061	-0.044	26.971	0.006	0.006	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.898	-0.945	32.068	0.033	0.033	0.000	0.000	0.000	0.000
158	A	158	GLY	0	-0.046	-0.004	31.800	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	159	LYS	1	0.840	0.921	32.808	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	160	ILE	0	-0.005	-0.007	32.898	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	161	LEU	0	-0.040	-0.013	32.714	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	162	ILE	0	-0.007	-0.011	34.019	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	163	ILE	0	0.007	0.002	33.333	0.001	0.001	0.000	0.000	0.000	0.000
164	A	164	VAL	0	0.022	0.011	36.778	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	165	PRO	0	0.016	0.003	39.331	0.001	0.001	0.000	0.000	0.000	0.000
166	A	166	THR	0	0.022	0.007	41.262	0.001	0.001	0.000	0.000	0.000	0.000
167	A	167	THR	0	0.058	0.029	44.581	0.000	0.000	0.000	0.000	0.000	0.000
168	A	168	ALA	0	0.045	0.031	46.918	0.002	0.002	0.000	0.000	0.000	0.000
169	A	169	LEU	0	0.025	0.002	42.747	0.001	0.001	0.000	0.000	0.000	0.000
170	A	170	THR	0	-0.044	-0.027	43.516	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	THR	0	-0.026	-0.010	44.516	0.002	0.002	0.000	0.000	0.000	0.000
172	A	172	GLN	0	-0.029	-0.027	46.459	0.001	0.001	0.000	0.000	0.000	0.000
173	A	173	MET	0	-0.023	0.001	40.134	0.001	0.001	0.000	0.000	0.000	0.000
174	A	174	ALA	0	-0.002	-0.002	43.803	0.001	0.001	0.000	0.000	0.000	0.000
175	A	175	ASP	-1	-0.838	-0.919	45.360	-0.015	-0.015	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.798	-0.852	44.856	-0.023	-0.023	0.000	0.000	0.000	0.000
177	A	177	PHE	0	-0.036	-0.025	38.532	0.001	0.001	0.000	0.000	0.000	0.000
178	A	178	VAL	0	-0.034	-0.001	44.601	0.002	0.002	0.000	0.000	0.000	0.000
179	A	179	ASP	-1	-0.807	-0.873	48.027	-0.013	-0.013	0.000	0.000	0.000	0.000
180	A	180	TYR	0	-0.076	-0.070	42.840	0.001	0.001	0.000	0.000	0.000	0.000
181	A	181	ARG	1	0.859	0.921	46.806	0.007	0.007	0.000	0.000	0.000	0.000
182	A	182	LEU	0	0.005	0.019	40.650	0.001	0.001	0.000	0.000	0.000	0.000
183	A	183	PHE	0	-0.007	0.004	38.783	0.002	0.002	0.000	0.000	0.000	0.000
184	A	184	SER	0	0.056	0.008	44.974	0.000	0.000	0.000	0.000	0.000	0.000
185	A	185	HIS	0	0.067	-0.002	46.663	0.000	0.000	0.000	0.000	0.000	0.000
186	A	186	ALA	0	-0.029	-0.007	47.662	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	187	MET	0	-0.041	-0.005	42.649	0.000	0.000	0.000	0.000	0.000	0.000
188	A	188	ILE	0	0.010	0.005	42.491	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	189	LYS	1	0.815	0.897	42.307	0.009	0.009	0.000	0.000	0.000	0.000
190	A	190	LYS	1	0.848	0.916	42.754	0.014	0.014	0.000	0.000	0.000	0.000
191	A	191	ILE	0	-0.021	-0.018	39.866	0.001	0.001	0.000	0.000	0.000	0.000
192	A	192	GLY	0	0.033	0.011	44.422	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	193	GLY	0	-0.014	-0.026	45.737	0.002	0.002	0.000	0.000	0.000	0.000
194	A	194	GLY	0	0.010	-0.006	47.082	0.000	0.000	0.000	0.000	0.000	0.000
195	A	195	ALA	0	-0.017	0.021	47.523	0.001	0.001	0.000	0.000	0.000	0.000
196	A	196	SER	0	-0.026	-0.014	48.697	0.000	0.000	0.000	0.000	0.000	0.000
197	A	197	LYS	1	0.965	0.971	51.622	0.013	0.013	0.000	0.000	0.000	0.000
198	A	198	ASP	-1	-0.786	-0.902	51.347	-0.009	-0.009	0.000	0.000	0.000	0.000
199	A	199	ASP	-1	-0.673	-0.817	47.218	-0.013	-0.013	0.000	0.000	0.000	0.000
200	A	200	LYS	1	0.871	0.941	47.435	0.008	0.008	0.000	0.000	0.000	0.000
201	A	201	TYR	0	0.047	0.018	48.773	0.000	0.000	0.000	0.000	0.000	0.000
202	A	202	LYS	1	0.799	0.926	45.514	0.011	0.011	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.027	-0.019	43.670	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	204	ASP	-1	-0.824	-0.912	41.706	0.005	0.005	0.000	0.000	0.000	0.000
205	A	205	ALA	0	-0.061	-0.015	41.221	0.001	0.001	0.000	0.000	0.000	0.000
206	A	206	PRO	0	0.045	0.029	38.462	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	207	VAL	0	0.015	0.015	37.460	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	208	VAL	0	-0.002	0.005	37.879	0.000	0.000	0.000	0.000	0.000	0.000
209	A	209	VAL	0	0.029	0.012	38.305	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	210	GLY	0	0.047	0.007	39.879	0.002	0.002	0.000	0.000	0.000	0.000
211	A	211	THR	0	0.006	0.030	39.857	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	212	TRP	0	0.090	0.030	30.976	0.002	0.002	0.000	0.000	0.000	0.000
213	A	213	GLN	0	-0.025	-0.019	38.077	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	214	THR	0	-0.036	-0.024	40.568	0.002	0.002	0.000	0.000	0.000	0.000
215	A	215	VAL	0	0.036	0.014	34.826	0.002	0.002	0.000	0.000	0.000	0.000
216	A	216	VAL	0	-0.040	-0.029	34.797	0.000	0.000	0.000	0.000	0.000	0.000
217	A	217	LYS	1	0.861	0.939	36.620	0.036	0.036	0.000	0.000	0.000	0.000
218	A	218	GLN	0	-0.031	0.010	36.212	0.005	0.005	0.000	0.000	0.000	0.000
219	A	219	PRO	0	0.065	0.033	35.755	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	220	LYS	1	0.942	0.945	26.022	0.030	0.030	0.000	0.000	0.000	0.000
221	A	221	GLU	-1	-0.891	-0.949	31.527	-0.006	-0.006	0.000	0.000	0.000	0.000
222	A	222	TRP	0	-0.001	0.008	33.341	0.002	0.002	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.003	-0.019	30.290	0.000	0.000	0.000	0.000	0.000	0.000
224	A	224	SER	0	0.022	0.015	28.475	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	225	GLN	0	-0.011	0.013	30.301	0.008	0.008	0.000	0.000	0.000	0.000
226	A	226	PHE	0	-0.048	-0.025	31.037	0.001	0.001	0.000	0.000	0.000	0.000
227	A	227	GLY	0	0.042	0.027	28.324	0.000	0.000	0.000	0.000	0.000	0.000
228	A	228	MET	0	-0.051	-0.010	27.856	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	229	MET	0	-0.038	-0.006	28.983	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	230	MET	0	-0.027	0.003	29.847	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	231	ASN	0	-0.026	-0.022	32.146	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	232	ASP	-1	-0.763	-0.874	33.571	-0.052	-0.052	0.000	0.000	0.000	0.000
233	A	233	GLU	-1	-0.797	-0.891	36.372	-0.056	-0.056	0.000	0.000	0.000	0.000
234	A	234	CYS	0	-0.024	0.005	31.558	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	235	HIS	0	0.043	0.058	33.377	-0.006	-0.006	0.000	0.000	0.000	0.000
236	A	236	LEU	0	-0.014	-0.019	34.486	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	237	ALA	0	0.030	0.036	32.903	0.002	0.002	0.000	0.000	0.000	0.000
238	A	238	THR	0	0.013	-0.007	33.787	-0.006	-0.006	0.000	0.000	0.000	0.000
239	A	239	GLY	0	0.081	0.025	29.858	0.000	0.000	0.000	0.000	0.000	0.000
240	A	240	LYS	1	0.947	0.982	29.856	0.070	0.070	0.000	0.000	0.000	0.000
241	A	241	SER	0	-0.021	-0.010	31.930	0.002	0.002	0.000	0.000	0.000	0.000
242	A	242	ILE	0	0.041	0.015	26.946	0.005	0.005	0.000	0.000	0.000	0.000
243	A	243	SER	0	0.004	-0.007	27.258	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	244	SER	0	-0.055	-0.016	28.310	0.002	0.002	0.000	0.000	0.000	0.000
245	A	245	ILE	0	-0.006	0.001	29.586	0.006	0.006	0.000	0.000	0.000	0.000
246	A	246	ILE	0	0.012	0.022	22.683	0.009	0.009	0.000	0.000	0.000	0.000
247	A	247	SER	0	0.045	0.008	24.404	0.003	0.003	0.000	0.000	0.000	0.000
248	A	248	GLY	0	-0.023	-0.007	25.414	0.010	0.010	0.000	0.000	0.000	0.000
249	A	249	LEU	0	0.004	0.011	26.751	0.008	0.008	0.000	0.000	0.000	0.000
250	A	250	ASN	0	0.030	0.013	23.493	-0.010	-0.010	0.000	0.000	0.000	0.000
251	A	251	ASN	0	0.057	0.013	23.178	0.009	0.009	0.000	0.000	0.000	0.000
252	A	252	CYS	0	-0.068	-0.006	25.573	0.003	0.003	0.000	0.000	0.000	0.000
253	A	253	MET	0	0.048	0.040	21.909	-0.014	-0.014	0.000	0.000	0.000	0.000
254	A	254	PHE	0	0.015	0.019	23.358	-0.013	-0.013	0.000	0.000	0.000	0.000
255	A	255	LYS	1	0.791	0.878	23.027	0.061	0.061	0.000	0.000	0.000	0.000
256	A	256	PHE	0	0.006	0.010	26.100	-0.008	-0.008	0.000	0.000	0.000	0.000
257	A	257	GLY	0	0.022	0.019	28.685	0.004	0.004	0.000	0.000	0.000	0.000
258	A	258	LEU	0	-0.026	-0.016	30.372	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	259	SER	0	0.015	-0.031	33.323	0.000	0.000	0.000	0.000	0.000	0.000
260	A	260	GLY	0	0.004	0.004	34.630	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	261	SER	0	-0.018	-0.018	36.045	0.001	0.001	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.030	-0.011	29.458	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	263	ARG	1	0.842	0.906	29.757	0.105	0.105	0.000	0.000	0.000	0.000
264	A	264	ASP	-1	-0.822	-0.878	34.681	-0.077	-0.077	0.000	0.000	0.000	0.000
265	A	265	GLY	0	-0.011	-0.008	33.948	0.005	0.005	0.000	0.000	0.000	0.000
266	A	266	LYS	1	0.827	0.921	34.660	0.067	0.067	0.000	0.000	0.000	0.000
267	A	267	ALA	0	0.013	-0.001	29.681	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	268	ASN	0	0.040	0.038	26.281	-0.007	-0.007	0.000	0.000	0.000	0.000
269	A	269	ILE	0	0.020	-0.004	25.238	0.001	0.001	0.000	0.000	0.000	0.000
270	A	270	MET	0	0.004	0.025	21.071	0.000	0.000	0.000	0.000	0.000	0.000
271	A	271	GLN	0	0.059	0.026	22.623	0.000	0.000	0.000	0.000	0.000	0.000
272	A	272	TYR	0	-0.037	-0.020	24.857	0.005	0.005	0.000	0.000	0.000	0.000
273	A	273	VAL	0	0.011	-0.002	20.167	0.008	0.008	0.000	0.000	0.000	0.000
274	A	274	GLY	0	-0.003	0.012	20.266	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	275	MET	0	-0.063	-0.026	21.334	0.010	0.010	0.000	0.000	0.000	0.000
276	A	276	PHE	0	-0.016	-0.027	23.952	0.013	0.013	0.000	0.000	0.000	0.000
277	A	277	GLY	0	0.075	0.046	20.461	0.009	0.009	0.000	0.000	0.000	0.000
278	A	278	GLU	-1	-0.875	-0.929	18.606	-0.181	-0.181	0.000	0.000	0.000	0.000
279	A	279	ILE	0	-0.049	-0.027	22.103	0.018	0.018	0.000	0.000	0.000	0.000
280	A	280	PHE	0	0.075	0.042	25.467	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	281	LYS	1	0.853	0.907	27.746	0.073	0.073	0.000	0.000	0.000	0.000
282	A	282	PRO	0	0.014	0.034	31.313	0.000	0.000	0.000	0.000	0.000	0.000
283	A	283	VAL	0	-0.085	-0.045	33.417	0.005	0.005	0.000	0.000	0.000	0.000
284	A	284	THR	0	0.011	0.003	31.181	-0.004	-0.004	0.000	0.000	0.000	0.000
285	A	285	THR	0	0.006	0.006	34.631	0.003	0.003	0.000	0.000	0.000	0.000
286	A	286	SER	0	-0.032	-0.006	36.279	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	296	GLU	-1	-0.837	-0.923	41.378	-0.035	-0.035	0.000	0.000	0.000	0.000
288	A	297	LEU	0	-0.012	0.006	43.429	0.000	0.000	0.000	0.000	0.000	0.000
289	A	298	LYS	1	0.892	0.958	44.263	0.030	0.030	0.000	0.000	0.000	0.000
290	A	299	ILE	0	0.002	0.019	46.203	0.001	0.001	0.000	0.000	0.000	0.000
291	A	300	ASN	0	-0.035	-0.024	47.798	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	301	SER	0	0.048	0.021	50.296	0.001	0.001	0.000	0.000	0.000	0.000
293	A	302	ILE	0	-0.052	-0.029	52.255	0.000	0.000	0.000	0.000	0.000	0.000
294	A	303	PHE	0	0.006	0.003	52.211	0.001	0.001	0.000	0.000	0.000	0.000
295	A	304	LEU	0	0.015	0.016	56.966	0.000	0.000	0.000	0.000	0.000	0.000
296	A	305	ARG	1	0.778	0.886	60.306	0.007	0.007	0.000	0.000	0.000	0.000
297	A	306	TYR	0	-0.015	-0.040	61.981	0.000	0.000	0.000	0.000	0.000	0.000
298	A	307	PRO	0	0.032	0.005	65.757	0.000	0.000	0.000	0.000	0.000	0.000
299	A	308	ASP	-1	-0.698	-0.832	66.029	-0.005	-0.005	0.000	0.000	0.000	0.000
300	A	309	GLU	-1	-0.800	-0.870	68.695	-0.004	-0.004	0.000	0.000	0.000	0.000
301	A	310	PHE	0	-0.024	-0.003	68.756	0.000	0.000	0.000	0.000	0.000	0.000
302	A	311	THR	0	-0.013	-0.024	66.611	0.000	0.000	0.000	0.000	0.000	0.000
303	A	312	THR	0	-0.056	-0.047	69.233	0.000	0.000	0.000	0.000	0.000	0.000
304	A	313	LYS	1	0.828	0.895	71.887	0.005	0.005	0.000	0.000	0.000	0.000
305	A	314	LEU	0	-0.032	-0.001	67.960	0.000	0.000	0.000	0.000	0.000	0.000
306	A	315	LYS	1	0.947	0.962	69.794	0.001	0.001	0.000	0.000	0.000	0.000
307	A	316	GLY	0	-0.006	0.004	70.264	0.000	0.000	0.000	0.000	0.000	0.000
308	A	317	LYS	1	0.878	0.963	71.942	0.004	0.004	0.000	0.000	0.000	0.000
309	A	318	THR	0	0.022	-0.024	70.643	0.000	0.000	0.000	0.000	0.000	0.000
310	A	319	TYR	0	0.055	0.007	63.551	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	320	GLN	0	0.051	0.030	68.813	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	321	GLU	-1	-0.741	-0.832	71.655	-0.005	-0.005	0.000	0.000	0.000	0.000
313	A	322	GLU	-1	-0.730	-0.843	65.542	-0.007	-0.007	0.000	0.000	0.000	0.000
314	A	323	ILE	0	-0.011	-0.008	65.524	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	324	LYS	1	0.892	0.957	69.077	0.006	0.006	0.000	0.000	0.000	0.000
316	A	325	ILE	0	0.014	0.007	71.880	0.000	0.000	0.000	0.000	0.000	0.000
317	A	326	ILE	0	-0.024	-0.011	65.759	0.000	0.000	0.000	0.000	0.000	0.000
318	A	327	THR	0	-0.060	-0.045	68.446	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	328	GLY	0	0.047	0.027	69.378	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	329	LEU	0	-0.020	0.005	69.508	0.000	0.000	0.000	0.000	0.000	0.000
321	A	330	SER	0	0.053	0.019	70.755	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	331	LYS	1	0.985	0.983	69.848	0.009	0.009	0.000	0.000	0.000	0.000
323	A	332	ARG	1	0.822	0.895	63.354	0.011	0.011	0.000	0.000	0.000	0.000
324	A	333	ASN	0	0.027	-0.001	66.359	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	334	LYS	1	0.963	0.988	67.741	0.011	0.011	0.000	0.000	0.000	0.000
326	A	335	TRP	0	0.002	0.003	58.552	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	336	ILE	0	-0.008	-0.014	62.696	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	337	ALA	0	0.019	0.013	63.296	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	338	LYS	1	0.811	0.872	63.976	0.015	0.015	0.000	0.000	0.000	0.000
330	A	339	LEU	0	-0.077	-0.024	56.839	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	340	ALA	0	0.020	-0.002	59.815	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	341	ILE	0	0.036	0.020	60.966	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	342	LYS	1	0.951	0.984	58.007	0.018	0.018	0.000	0.000	0.000	0.000
334	A	343	LEU	0	-0.080	-0.043	54.604	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	344	ALA	0	0.013	0.015	57.096	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	345	GLN	0	0.024	-0.006	59.716	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	346	LYS	1	0.789	0.897	52.188	0.030	0.030	0.000	0.000	0.000	0.000
338	A	347	ASP	-1	-0.793	-0.912	55.421	-0.030	-0.030	0.000	0.000	0.000	0.000
339	A	348	GLU	-1	-0.828	-0.888	51.072	-0.035	-0.035	0.000	0.000	0.000	0.000
340	A	349	ASN	0	-0.027	-0.029	55.507	0.002	0.002	0.000	0.000	0.000	0.000
341	A	350	ALA	0	0.000	-0.021	56.092	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	351	PHE	0	0.056	0.023	57.853	0.001	0.001	0.000	0.000	0.000	0.000
343	A	352	VAL	0	-0.042	-0.020	59.230	0.000	0.000	0.000	0.000	0.000	0.000
344	A	353	MET	0	-0.012	0.013	58.820	0.000	0.000	0.000	0.000	0.000	0.000
345	A	354	PHE	0	0.011	0.015	62.170	0.001	0.001	0.000	0.000	0.000	0.000
346	A	355	LYS	1	0.916	0.948	65.434	0.010	0.010	0.000	0.000	0.000	0.000
347	A	356	HIS	0	0.020	0.007	67.330	0.000	0.000	0.000	0.000	0.000	0.000
348	A	357	VAL	0	0.093	0.042	70.972	0.000	0.000	0.000	0.000	0.000	0.000
349	A	358	SER	0	0.030	0.021	72.857	0.000	0.000	0.000	0.000	0.000	0.000
350	A	359	HIS	0	-0.041	-0.022	65.940	0.000	0.000	0.000	0.000	0.000	0.000
351	A	360	GLY	0	0.033	0.004	68.719	0.000	0.000	0.000	0.000	0.000	0.000
352	A	361	LYS	1	0.982	0.989	69.740	0.013	0.013	0.000	0.000	0.000	0.000
353	A	362	ALA	0	0.025	0.024	72.181	0.000	0.000	0.000	0.000	0.000	0.000
354	A	363	ILE	0	-0.032	-0.030	65.765	0.000	0.000	0.000	0.000	0.000	0.000
355	A	364	PHE	0	-0.016	-0.007	69.241	0.000	0.000	0.000	0.000	0.000	0.000
356	A	365	ASP	-1	-0.833	-0.922	70.171	-0.014	-0.014	0.000	0.000	0.000	0.000
357	A	366	LEU	0	-0.087	-0.054	70.645	0.000	0.000	0.000	0.000	0.000	0.000
358	A	367	ILE	0	-0.058	-0.020	65.370	0.000	0.000	0.000	0.000	0.000	0.000
359	A	368	LYS	1	0.870	0.928	69.219	0.018	0.018	0.000	0.000	0.000	0.000
360	A	369	ASN	0	-0.053	-0.017	71.769	0.000	0.000	0.000	0.000	0.000	0.000
361	A	370	GLU	-1	-0.832	-0.886	68.205	-0.016	-0.016	0.000	0.000	0.000	0.000
362	A	371	TYR	0	-0.069	-0.050	62.987	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	372	ASP	-1	-0.782	-0.887	68.586	-0.018	-0.018	0.000	0.000	0.000	0.000
364	A	373	LYS	1	0.850	0.952	62.130	0.026	0.026	0.000	0.000	0.000	0.000
365	A	374	VAL	0	-0.022	-0.017	65.294	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	375	TYR	0	0.046	0.022	65.597	0.000	0.000	0.000	0.000	0.000	0.000
367	A	376	TYR	0	0.021	0.001	67.358	0.000	0.000	0.000	0.000	0.000	0.000
368	A	377	VAL	0	0.041	0.020	66.387	0.000	0.000	0.000	0.000	0.000	0.000
369	A	378	SER	0	-0.061	-0.063	67.867	0.000	0.000	0.000	0.000	0.000	0.000
370	A	379	GLY	0	0.001	0.033	69.928	0.000	0.000	0.000	0.000	0.000	0.000
371	A	380	GLU	-1	-0.851	-0.943	71.651	-0.015	-0.015	0.000	0.000	0.000	0.000
372	A	381	VAL	0	-0.004	-0.010	69.383	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	382	ASP	-1	-0.789	-0.845	67.529	-0.019	-0.019	0.000	0.000	0.000	0.000
374	A	383	THR	0	0.018	0.000	68.715	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	384	GLU	-1	-0.885	-0.935	70.144	-0.018	-0.018	0.000	0.000	0.000	0.000
376	A	385	THR	0	-0.050	-0.038	65.274	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	386	ARG	1	0.837	0.883	64.661	0.020	0.020	0.000	0.000	0.000	0.000
378	A	387	ASN	0	-0.004	0.019	65.003	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	388	ILE	0	0.057	0.034	64.430	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	389	MET	0	-0.046	-0.021	60.263	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	390	LYS	1	0.972	0.985	60.805	0.024	0.024	0.000	0.000	0.000	0.000
382	A	391	THR	0	0.003	0.010	61.432	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	392	LEU	0	-0.042	-0.020	57.008	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	393	ALA	0	-0.049	-0.038	57.112	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	394	GLU	-1	-0.837	-0.911	56.670	-0.032	-0.032	0.000	0.000	0.000	0.000
386	A	395	ASN	0	0.005	-0.005	55.468	-0.002	-0.002	0.000	0.000	0.000	0.000
387	A	396	GLY	0	0.057	0.055	57.815	0.000	0.000	0.000	0.000	0.000	0.000
388	A	397	LYS	1	0.787	0.886	54.104	0.033	0.033	0.000	0.000	0.000	0.000
389	A	398	GLY	0	0.066	0.055	58.532	0.001	0.001	0.000	0.000	0.000	0.000
390	A	399	ILE	0	-0.009	0.008	60.158	0.001	0.001	0.000	0.000	0.000	0.000
391	A	400	ILE	0	-0.005	-0.003	60.714	0.000	0.000	0.000	0.000	0.000	0.000
392	A	401	ILE	0	0.007	-0.001	61.117	0.000	0.000	0.000	0.000	0.000	0.000
393	A	402	VAL	0	-0.021	-0.004	62.944	0.000	0.000	0.000	0.000	0.000	0.000
394	A	403	ALA	0	0.058	0.013	63.352	0.000	0.000	0.000	0.000	0.000	0.000
395	A	404	SER	0	-0.016	-0.005	64.510	0.000	0.000	0.000	0.000	0.000	0.000
396	A	405	TYR	0	-0.048	-0.068	59.095	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	406	GLY	0	0.019	0.019	61.885	0.000	0.000	0.000	0.000	0.000	0.000
398	A	407	VAL	0	0.059	0.042	63.333	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	408	PHE	0	0.022	0.000	55.968	0.000	0.000	0.000	0.000	0.000	0.000
400	A	409	SER	0	-0.074	-0.030	58.550	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	410	THR	0	0.021	0.004	59.101	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	411	GLY	0	0.049	0.038	61.053	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	412	ILE	0	-0.057	-0.029	55.652	-0.001	-0.001	0.000	0.000	0.000	0.000
404	A	413	SER	0	0.032	-0.022	56.329	0.000	0.000	0.000	0.000	0.000	0.000
405	A	414	VAL	0	-0.036	-0.017	55.176	-0.001	-0.001	0.000	0.000	0.000	0.000
406	A	415	LYS	1	0.864	0.921	53.356	0.033	0.033	0.000	0.000	0.000	0.000
407	A	416	ASN	0	0.024	0.030	52.457	-0.002	-0.002	0.000	0.000	0.000	0.000
408	A	417	LEU	0	-0.005	0.022	54.133	0.001	0.001	0.000	0.000	0.000	0.000
409	A	418	HIS	0	0.009	0.018	51.669	-0.001	-0.001	0.000	0.000	0.000	0.000
410	A	419	HIS	0	0.021	0.002	51.750	0.001	0.001	0.000	0.000	0.000	0.000
411	A	420	VAL	0	0.033	0.010	53.892	0.001	0.001	0.000	0.000	0.000	0.000
412	A	421	VAL	0	0.015	0.007	55.592	0.000	0.000	0.000	0.000	0.000	0.000
413	A	422	LEU	0	0.006	0.008	55.017	0.001	0.001	0.000	0.000	0.000	0.000
414	A	423	ALA	0	0.032	0.023	59.001	0.001	0.001	0.000	0.000	0.000	0.000
415	A	424	HIS	0	-0.018	-0.009	62.528	0.001	0.001	0.000	0.000	0.000	0.000
416	A	425	GLY	0	0.053	0.042	60.431	0.000	0.000	0.000	0.000	0.000	0.000
417	A	426	VAL	0	0.038	0.024	56.894	0.001	0.001	0.000	0.000	0.000	0.000
418	A	427	LYS	1	0.816	0.899	58.600	0.011	0.011	0.000	0.000	0.000	0.000
419	A	428	SER	0	0.053	0.015	56.115	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	429	LYS	1	0.914	0.957	54.462	0.009	0.009	0.000	0.000	0.000	0.000
421	A	430	ILE	0	0.079	0.041	48.560	0.000	0.000	0.000	0.000	0.000	0.000
422	A	431	ILE	0	0.034	0.018	52.402	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	432	VAL	0	-0.010	-0.005	53.988	-0.001	-0.001	0.000	0.000	0.000	0.000
424	A	433	LEU	0	0.043	0.019	49.679	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	434	GLN	0	0.030	0.025	49.500	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	435	THR	0	-0.014	-0.004	50.903	-0.001	-0.001	0.000	0.000	0.000	0.000
427	A	436	ILE	0	-0.008	-0.009	51.522	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	437	GLY	0	0.062	0.037	48.802	-0.001	-0.001	0.000	0.000	0.000	0.000
429	A	438	ARG	1	0.864	0.933	49.514	0.020	0.020	0.000	0.000	0.000	0.000
430	A	439	VAL	0	-0.031	-0.020	51.098	-0.001	-0.001	0.000	0.000	0.000	0.000
431	A	440	LEU	0	-0.012	-0.007	50.173	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	441	ARG	1	0.860	0.914	45.055	0.033	0.033	0.000	0.000	0.000	0.000
433	A	442	LYS	1	0.915	0.979	48.818	0.028	0.028	0.000	0.000	0.000	0.000
434	A	443	HIS	0	0.018	-0.006	51.610	-0.001	-0.001	0.000	0.000	0.000	0.000
435	A	444	GLY	0	0.004	0.024	51.536	0.000	0.000	0.000	0.000	0.000	0.000
436	A	445	SER	0	0.025	0.007	46.683	-0.002	-0.002	0.000	0.000	0.000	0.000
437	A	446	LYS	1	0.900	0.973	46.311	0.041	0.041	0.000	0.000	0.000	0.000
438	A	447	THR	0	-0.003	-0.011	44.277	-0.001	-0.001	0.000	0.000	0.000	0.000
439	A	448	ILE	0	-0.036	-0.013	41.610	0.002	0.002	0.000	0.000	0.000	0.000
440	A	449	ALA	0	-0.003	0.006	45.721	0.000	0.000	0.000	0.000	0.000	0.000
441	A	450	THR	0	-0.086	-0.066	48.423	0.000	0.000	0.000	0.000	0.000	0.000
442	A	451	VAL	0	0.026	0.005	50.016	0.001	0.001	0.000	0.000	0.000	0.000
443	A	452	TRP	0	-0.020	-0.031	51.889	0.001	0.001	0.000	0.000	0.000	0.000
444	A	453	ASP	-1	-0.742	-0.837	53.088	-0.015	-0.015	0.000	0.000	0.000	0.000
445	A	454	LEU	0	0.000	-0.001	54.945	0.001	0.001	0.000	0.000	0.000	0.000
446	A	455	ILE	0	-0.007	0.010	54.013	0.001	0.001	0.000	0.000	0.000	0.000
447	A	456	ASP	-1	-0.747	-0.831	58.469	-0.011	-0.011	0.000	0.000	0.000	0.000
448	A	457	ASP	-1	-0.745	-0.845	58.837	-0.007	-0.007	0.000	0.000	0.000	0.000
449	A	458	ALA	0	0.022	0.007	61.336	0.000	0.000	0.000	0.000	0.000	0.000
450	A	459	GLY	0	0.007	0.024	62.525	0.001	0.001	0.000	0.000	0.000	0.000
451	A	460	VAL	0	-0.005	-0.016	63.560	0.000	0.000	0.000	0.000	0.000	0.000
452	A	461	LYS	1	0.894	0.928	62.837	0.005	0.005	0.000	0.000	0.000	0.000
453	A	462	PRO	0	0.001	0.006	62.027	0.000	0.000	0.000	0.000	0.000	0.000
454	A	463	LYS	1	0.978	0.976	65.191	-0.001	-0.001	0.000	0.000	0.000	0.000
455	A	464	SER	0	0.046	0.035	66.148	0.000	0.000	0.000	0.000	0.000	0.000
456	A	465	ALA	0	0.069	0.032	62.496	0.000	0.000	0.000	0.000	0.000	0.000
457	A	466	ASN	0	0.041	0.031	61.128	0.000	0.000	0.000	0.000	0.000	0.000
458	A	467	THR	0	-0.076	-0.043	60.849	0.001	0.001	0.000	0.000	0.000	0.000
459	A	468	LYS	1	1.025	1.024	51.328	-0.007	-0.007	0.000	0.000	0.000	0.000
460	A	469	LYS	1	0.924	0.946	56.539	-0.002	-0.002	0.000	0.000	0.000	0.000
461	A	470	LYS	1	0.914	0.973	56.192	0.007	0.007	0.000	0.000	0.000	0.000
462	A	471	TYR	0	-0.091	-0.091	58.439	0.000	0.000	0.000	0.000	0.000	0.000
463	A	472	VAL	0	0.007	0.001	61.097	0.001	0.001	0.000	0.000	0.000	0.000
464	A	473	HIS	0	0.006	0.002	63.899	0.000	0.000	0.000	0.000	0.000	0.000
465	A	474	LEU	0	0.057	0.028	58.494	0.000	0.000	0.000	0.000	0.000	0.000
466	A	475	ASN	0	0.022	0.011	63.186	0.001	0.001	0.000	0.000	0.000	0.000
467	A	476	TYR	0	-0.015	-0.045	62.763	0.000	0.000	0.000	0.000	0.000	0.000
468	A	477	LEU	0	-0.013	-0.013	61.623	0.000	0.000	0.000	0.000	0.000	0.000
469	A	478	LEU	0	-0.009	0.010	57.947	-0.001	-0.001	0.000	0.000	0.000	0.000
470	A	479	LYS	1	0.845	0.926	57.905	0.004	0.004	0.000	0.000	0.000	0.000
471	A	480	HIS	0	0.046	0.012	57.006	0.000	0.000	0.000	0.000	0.000	0.000
472	A	481	GLY	0	0.007	0.001	55.780	-0.001	-0.001	0.000	0.000	0.000	0.000
473	A	482	ILE	0	-0.022	-0.017	52.843	-0.001	-0.001	0.000	0.000	0.000	0.000
474	A	483	ASP	-1	-0.772	-0.853	52.092	-0.007	-0.007	0.000	0.000	0.000	0.000
475	A	484	ARG	1	0.785	0.877	51.761	0.013	0.013	0.000	0.000	0.000	0.000
476	A	485	ILE	0	-0.025	-0.018	48.426	-0.001	-0.001	0.000	0.000	0.000	0.000
477	A	486	GLN	0	-0.055	-0.028	45.582	-0.001	-0.001	0.000	0.000	0.000	0.000
478	A	487	ARG	1	0.853	0.906	46.849	0.009	0.009	0.000	0.000	0.000	0.000
479	A	488	TYR	0	-0.056	-0.061	46.268	-0.001	-0.001	0.000	0.000	0.000	0.000
480	A	489	ALA	0	0.008	0.016	43.286	-0.002	-0.002	0.000	0.000	0.000	0.000
481	A	490	ASP	-1	-0.846	-0.906	42.147	-0.009	-0.009	0.000	0.000	0.000	0.000
482	A	491	GLU	-1	-0.896	-0.963	42.103	-0.016	-0.016	0.000	0.000	0.000	0.000
483	A	492	LYS	1	0.789	0.903	37.606	0.015	0.015	0.000	0.000	0.000	0.000
484	A	493	PHE	0	0.035	0.007	40.251	-0.003	-0.003	0.000	0.000	0.000	0.000
485	A	494	ASN	0	0.062	0.032	41.415	0.002	0.002	0.000	0.000	0.000	0.000
486	A	495	TYR	0	0.008	0.002	42.609	0.000	0.000	0.000	0.000	0.000	0.000
487	A	496	VAL	0	0.002	0.000	44.170	0.000	0.000	0.000	0.000	0.000	0.000
488	A	497	MET	0	-0.006	0.013	46.525	0.001	0.001	0.000	0.000	0.000	0.000
489	A	498	LYS	1	0.929	0.969	49.428	0.023	0.023	0.000	0.000	0.000	0.000
490	A	499	THR	0	0.003	-0.012	52.254	0.001	0.001	0.000	0.000	0.000	0.000
491	A	500	VAL	0	0.003	0.010	55.577	-0.001	-0.001	0.000	0.000	0.000	0.000
492	A	501	ASN	0	0.028	0.022	58.811	0.001	0.001	0.000	0.000	0.000	0.000
493	A	502	LEU	0	-0.012	-0.001	62.343	-0.001	-0.001	0.000	0.000	0.000	0.000
494	A	503	LEU	0	-0.043	-0.020	64.766	0.000	0.000	0.000	0.000	0.000	0.000

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