FMO DATABASE

FMODB ID: 72R6K

Calculation Name: 2Z0F-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2Z0F

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SLE0

Base Structure: X-ray

Registration Date: 2023-09-20

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	493
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9274798.608476
FMO2-HF: Nuclear repulsion	9093175.300913
FMO2-HF: Total energy	-181623.307562
FMO2-MP2: Total energy	-182166.903437

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: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.
4.431	8.654	0.162	-1.803	-2.581	0.003

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 : 0.070 / q_NPA : 0.033

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	0.055	0.014	3.032	-1.090	1.748	0.073	-1.277	-1.634	0.002
4	A	4	THR	0	-0.017	-0.015	2.965	1.487	2.744	0.090	-0.513	-0.834	0.001
5	A	5	ARG	1	0.981	1.005	5.350	2.654	2.782	-0.001	-0.013	-0.113	0.000
6	A	6	LEU	0	-0.009	0.001	7.225	0.625	0.625	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.037	0.014	8.618	0.444	0.444	0.000	0.000	0.000	0.000
8	A	8	THR	0	-0.036	-0.021	8.608	0.327	0.327	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.002	-0.005	11.082	0.207	0.207	0.000	0.000	0.000	0.000
10	A	10	TYR	0	-0.027	-0.021	13.133	0.150	0.150	0.000	0.000	0.000	0.000
11	A	11	TYR	0	-0.034	-0.021	14.399	0.101	0.101	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.946	-0.975	14.089	-0.573	-0.573	0.000	0.000	0.000	0.000
13	A	13	ALA	0	-0.037	-0.010	16.486	0.037	0.037	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.013	-0.013	18.234	0.003	0.003	0.000	0.000	0.000	0.000
15	A	15	PRO	0	-0.047	-0.007	21.557	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.799	-0.903	23.510	-0.199	-0.199	0.000	0.000	0.000	0.000
17	A	17	PRO	0	-0.029	-0.009	26.145	0.012	0.012	0.000	0.000	0.000	0.000
18	A	18	GLN	0	-0.057	-0.036	29.600	0.024	0.024	0.000	0.000	0.000	0.000
19	A	19	ASN	0	-0.020	-0.014	25.123	0.032	0.032	0.000	0.000	0.000	0.000
20	A	20	PRO	0	0.009	-0.009	27.850	-0.013	-0.013	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.084	-0.039	25.590	0.001	0.001	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.836	-0.910	22.375	-0.310	-0.310	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.035	0.038	24.422	-0.021	-0.021	0.000	0.000	0.000	0.000
24	A	24	VAL	0	-0.053	-0.028	25.810	-0.012	-0.012	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.922	0.955	25.681	0.189	0.189	0.000	0.000	0.000	0.000
26	A	26	PHE	0	0.005	0.009	26.944	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.047	0.018	27.900	0.016	0.016	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.083	-0.075	29.460	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	29	SER	0	-0.024	-0.001	25.197	0.010	0.010	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.070	0.045	25.090	-0.014	-0.014	0.000	0.000	0.000	0.000
31	A	31	HIS	0	-0.012	0.012	21.988	0.034	0.034	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.833	0.890	20.230	0.172	0.172	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.009	0.020	18.623	0.029	0.029	0.000	0.000	0.000	0.000
34	A	34	SER	0	-0.008	-0.045	12.568	-0.055	-0.055	0.000	0.000	0.000	0.000
35	A	35	SER	0	0.034	0.018	12.364	0.054	0.054	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.053	-0.030	9.022	-0.012	-0.012	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.810	0.882	13.115	0.490	0.490	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.069	0.051	16.683	0.056	0.056	0.000	0.000	0.000	0.000
39	A	39	THR	0	0.042	0.014	18.160	0.034	0.034	0.000	0.000	0.000	0.000
40	A	40	PHE	0	-0.088	-0.031	16.491	0.047	0.047	0.000	0.000	0.000	0.000
41	A	41	THR	0	0.039	0.003	16.781	-0.077	-0.077	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.789	-0.896	18.844	-0.354	-0.354	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.035	0.014	20.657	0.044	0.044	0.000	0.000	0.000	0.000
44	A	44	HIS	0	-0.009	0.006	21.342	0.005	0.005	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.017	-0.008	20.384	0.037	0.037	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.009	-0.007	23.625	0.030	0.030	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.008	0.021	26.071	0.024	0.024	0.000	0.000	0.000	0.000
48	A	48	ILE	0	-0.018	-0.018	24.671	0.022	0.022	0.000	0.000	0.000	0.000
49	A	49	ALA	0	-0.015	-0.003	26.896	0.017	0.017	0.000	0.000	0.000	0.000
50	A	50	GLN	0	0.006	-0.005	28.812	0.007	0.007	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.004	-0.004	31.416	0.014	0.014	0.000	0.000	0.000	0.000
52	A	52	ILE	0	-0.015	-0.010	29.339	0.012	0.012	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.024	-0.011	32.848	0.012	0.012	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.835	-0.894	34.568	-0.136	-0.136	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.046	-0.021	35.830	0.009	0.009	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.802	0.892	34.546	0.126	0.126	0.000	0.000	0.000	0.000
57	A	57	PRO	0	0.040	0.016	38.005	0.006	0.006	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.097	-0.052	40.164	0.005	0.005	0.000	0.000	0.000	0.000
59	A	59	PHE	0	-0.029	-0.030	35.105	0.004	0.004	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.019	0.012	40.065	0.002	0.002	0.000	0.000	0.000	0.000
61	A	61	ALA	0	-0.039	-0.011	37.908	0.003	0.003	0.000	0.000	0.000	0.000
62	A	62	THR	0	-0.028	-0.031	39.954	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.019	0.024	40.230	0.001	0.001	0.000	0.000	0.000	0.000
64	A	64	PRO	0	-0.048	-0.023	35.932	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.025	0.001	29.761	0.002	0.002	0.000	0.000	0.000	0.000
66	A	66	PHE	0	-0.004	-0.014	31.064	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.032	0.001	25.017	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	68	ALA	0	0.021	0.009	24.691	0.005	0.005	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.752	0.856	17.893	0.314	0.314	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.712	-0.821	17.245	-0.272	-0.272	0.000	0.000	0.000	0.000
71	A	71	THR	0	0.017	-0.014	14.306	-0.044	-0.044	0.000	0.000	0.000	0.000
72	A	72	HIS	1	0.733	0.876	12.764	0.274	0.274	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.049	0.021	9.144	-0.014	-0.014	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.009	-0.010	11.177	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	75	SER	0	-0.027	-0.041	13.664	0.042	0.042	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.790	-0.851	13.787	-0.373	-0.373	0.000	0.000	0.000	0.000
77	A	77	PRO	0	0.020	0.017	13.673	0.055	0.055	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.018	0.031	16.454	0.065	0.065	0.000	0.000	0.000	0.000
79	A	79	TRP	0	0.042	0.014	19.128	0.044	0.044	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.034	0.018	19.185	0.038	0.038	0.000	0.000	0.000	0.000
81	A	81	THR	0	-0.030	-0.010	19.874	0.025	0.025	0.000	0.000	0.000	0.000
82	A	82	ALA	0	0.032	0.006	22.389	0.029	0.029	0.000	0.000	0.000	0.000
83	A	83	LEU	0	0.005	0.005	24.317	0.026	0.026	0.000	0.000	0.000	0.000
84	A	84	SER	0	-0.062	-0.051	23.922	0.017	0.017	0.000	0.000	0.000	0.000
85	A	85	VAL	0	0.035	0.026	26.534	0.016	0.016	0.000	0.000	0.000	0.000
86	A	86	PHE	0	0.027	0.013	27.809	0.016	0.016	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.043	0.024	29.943	0.014	0.014	0.000	0.000	0.000	0.000
88	A	88	ALA	0	-0.035	0.001	31.256	0.012	0.012	0.000	0.000	0.000	0.000
89	A	89	HIS	0	-0.070	-0.054	32.795	0.015	0.015	0.000	0.000	0.000	0.000
90	A	90	GLY	0	-0.022	-0.001	35.332	0.008	0.008	0.000	0.000	0.000	0.000
91	A	91	ILE	0	-0.013	0.005	33.758	0.007	0.007	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.804	-0.883	34.247	-0.105	-0.105	0.000	0.000	0.000	0.000
93	A	93	VAL	0	-0.007	-0.008	28.496	0.001	0.001	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.815	0.900	31.097	0.098	0.098	0.000	0.000	0.000	0.000
95	A	95	VAL	0	-0.006	-0.006	26.238	-0.012	-0.012	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.721	-0.859	24.933	-0.099	-0.099	0.000	0.000	0.000	0.000
97	A	97	ALA	0	-0.052	-0.031	26.946	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.832	-0.876	27.204	-0.065	-0.065	0.000	0.000	0.000	0.000
99	A	99	GLY	0	0.028	0.014	22.903	0.005	0.005	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.864	-0.922	19.139	-0.263	-0.263	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.091	-0.066	15.531	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	102	THR	0	-0.030	-0.036	21.126	0.024	0.024	0.000	0.000	0.000	0.000
103	A	103	PRO	0	-0.044	-0.023	24.178	-0.011	-0.011	0.000	0.000	0.000	0.000
104	A	104	THR	0	0.010	-0.011	24.755	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	105	PRO	0	-0.008	0.014	26.924	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	106	LEU	0	0.011	0.014	27.871	0.004	0.004	0.000	0.000	0.000	0.000
107	A	107	VAL	0	0.014	0.006	27.435	0.001	0.001	0.000	0.000	0.000	0.000
108	A	108	SER	0	-0.048	-0.036	30.442	0.006	0.006	0.000	0.000	0.000	0.000
109	A	109	LEU	0	0.038	0.019	33.007	0.002	0.002	0.000	0.000	0.000	0.000
110	A	110	ALA	0	-0.004	0.005	33.100	0.003	0.003	0.000	0.000	0.000	0.000
111	A	111	ILE	0	-0.079	-0.021	32.415	0.002	0.002	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.016	-0.004	36.230	0.004	0.004	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.827	-0.931	38.491	-0.047	-0.047	0.000	0.000	0.000	0.000
114	A	114	HIS	0	-0.031	-0.008	38.683	0.002	0.002	0.000	0.000	0.000	0.000
115	A	115	ASN	0	0.004	-0.008	39.087	0.002	0.002	0.000	0.000	0.000	0.000
116	A	116	ALA	0	-0.042	-0.007	42.225	0.002	0.002	0.000	0.000	0.000	0.000
117	A	117	HIS	1	0.780	0.884	43.460	0.055	0.055	0.000	0.000	0.000	0.000
118	A	118	HIS	0	0.003	0.011	41.937	0.004	0.004	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.809	-0.900	44.961	-0.058	-0.058	0.000	0.000	0.000	0.000
120	A	120	ALA	0	-0.017	0.008	43.118	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.822	0.898	41.524	0.059	0.059	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.022	0.017	36.627	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.733	-0.833	34.489	-0.121	-0.121	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.068	0.024	31.214	0.000	0.000	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.068	-0.027	25.742	0.000	0.000	0.000	0.000	0.000	0.000
126	A	126	LEU	0	0.036	0.025	24.719	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	127	LEU	0	-0.041	-0.013	20.188	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	128	THR	0	0.025	-0.019	18.715	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	129	PRO	0	-0.067	-0.016	16.170	0.020	0.020	0.000	0.000	0.000	0.000
130	A	130	SER	0	-0.018	0.017	19.470	0.029	0.029	0.000	0.000	0.000	0.000
131	A	131	HIS	0	0.018	0.028	18.579	0.001	0.001	0.000	0.000	0.000	0.000
132	A	132	ASN	0	0.011	-0.032	16.945	0.002	0.002	0.000	0.000	0.000	0.000
133	A	133	PRO	0	0.016	0.021	13.025	0.024	0.024	0.000	0.000	0.000	0.000
134	A	134	PRO	0	0.053	0.001	8.986	-0.057	-0.057	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.880	-0.909	9.921	-0.619	-0.619	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.815	-0.892	10.923	-0.463	-0.463	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.054	0.014	13.796	-0.035	-0.035	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.015	-0.004	16.395	0.032	0.032	0.000	0.000	0.000	0.000
139	A	139	PHE	0	-0.013	-0.006	20.182	-0.011	-0.011	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.817	0.906	23.454	0.163	0.163	0.000	0.000	0.000	0.000
141	A	141	TYR	0	-0.020	-0.057	26.246	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	142	ASN	0	-0.019	-0.020	29.715	0.000	0.000	0.000	0.000	0.000	0.000
143	A	143	PRO	0	0.025	0.011	32.398	0.000	0.000	0.000	0.000	0.000	0.000
144	A	144	PRO	0	0.047	0.025	35.931	0.002	0.002	0.000	0.000	0.000	0.000
145	A	145	THR	0	0.019	0.015	37.571	0.003	0.003	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.072	0.060	35.170	0.005	0.005	0.000	0.000	0.000	0.000
147	A	147	GLY	0	0.032	0.042	33.441	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	148	PRO	0	-0.010	-0.011	30.399	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	149	ALA	0	0.029	0.014	32.257	0.008	0.008	0.000	0.000	0.000	0.000
150	A	150	ASN	0	0.051	0.027	33.985	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	151	ALA	0	0.011	-0.009	35.927	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	152	ARG	1	0.956	0.979	36.976	0.069	0.069	0.000	0.000	0.000	0.000
153	A	153	ILE	0	0.031	0.027	34.748	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	154	THR	0	-0.042	-0.031	31.737	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	155	ARG	1	0.780	0.866	33.192	0.116	0.116	0.000	0.000	0.000	0.000
156	A	156	ALA	0	0.014	0.011	35.709	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	157	ILE	0	0.004	0.005	30.462	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	158	GLU	-1	-0.809	-0.886	30.575	-0.155	-0.155	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.859	-0.921	32.252	-0.130	-0.130	0.000	0.000	0.000	0.000
160	A	160	ARG	1	0.858	0.935	34.751	0.123	0.123	0.000	0.000	0.000	0.000
161	A	161	ALA	0	0.034	0.013	29.276	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	162	ASN	0	0.001	-0.019	29.988	-0.022	-0.022	0.000	0.000	0.000	0.000
163	A	163	ALA	0	-0.017	-0.005	31.751	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	164	LEU	0	-0.009	-0.007	31.707	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	165	LEU	0	-0.006	-0.008	26.283	-0.008	-0.008	0.000	0.000	0.000	0.000
166	A	166	GLN	0	-0.067	-0.032	30.337	0.000	0.000	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.861	-0.907	33.210	-0.159	-0.159	0.000	0.000	0.000	0.000
168	A	168	GLY	0	0.002	0.000	30.395	0.001	0.001	0.000	0.000	0.000	0.000
169	A	169	LEU	0	-0.066	-0.041	26.485	-0.009	-0.009	0.000	0.000	0.000	0.000
170	A	170	LYS	1	0.842	0.921	30.788	0.191	0.191	0.000	0.000	0.000	0.000
171	A	171	GLY	0	0.014	0.005	33.863	0.006	0.006	0.000	0.000	0.000	0.000
172	A	172	VAL	0	-0.067	-0.028	28.537	0.002	0.002	0.000	0.000	0.000	0.000
173	A	173	LYS	1	0.865	0.945	31.981	0.144	0.144	0.000	0.000	0.000	0.000
174	A	174	ARG	1	0.815	0.871	22.341	0.326	0.326	0.000	0.000	0.000	0.000
175	A	175	LEU	0	-0.008	0.000	29.022	0.010	0.010	0.000	0.000	0.000	0.000
176	A	176	PRO	0	0.026	0.004	26.187	-0.021	-0.021	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.076	0.047	20.466	0.016	0.016	0.000	0.000	0.000	0.000
178	A	178	ARG	1	0.981	0.983	24.558	0.175	0.175	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.836	-0.901	26.387	-0.139	-0.139	0.000	0.000	0.000	0.000
180	A	180	ALA	0	0.006	0.003	26.768	0.014	0.014	0.000	0.000	0.000	0.000
181	A	181	LEU	0	0.015	0.003	23.833	0.010	0.010	0.000	0.000	0.000	0.000
182	A	182	ALA	0	-0.029	-0.013	27.438	0.011	0.011	0.000	0.000	0.000	0.000
183	A	183	ARG	1	0.787	0.868	30.747	0.156	0.156	0.000	0.000	0.000	0.000
184	A	184	ALA	0	0.012	0.030	28.692	0.009	0.009	0.000	0.000	0.000	0.000
185	A	185	LYS	1	0.838	0.909	30.734	0.127	0.127	0.000	0.000	0.000	0.000
186	A	186	PRO	0	0.010	0.018	29.545	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	187	PHE	0	-0.005	-0.019	30.438	0.011	0.011	0.000	0.000	0.000	0.000
188	A	188	ASP	-1	-0.736	-0.826	30.577	-0.075	-0.075	0.000	0.000	0.000	0.000
189	A	189	TYR	0	-0.014	-0.010	28.646	0.010	0.010	0.000	0.000	0.000	0.000
190	A	190	ALA	0	0.030	0.010	28.663	0.007	0.007	0.000	0.000	0.000	0.000
191	A	191	GLY	0	0.021	0.008	30.745	0.008	0.008	0.000	0.000	0.000	0.000
192	A	192	LEU	0	-0.022	-0.008	34.184	0.005	0.005	0.000	0.000	0.000	0.000
193	A	193	TYR	0	-0.030	-0.064	32.396	0.006	0.006	0.000	0.000	0.000	0.000
194	A	194	VAL	0	-0.010	-0.009	32.830	0.006	0.006	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.884	-0.906	35.392	-0.034	-0.034	0.000	0.000	0.000	0.000
196	A	196	LYS	1	0.801	0.876	37.694	0.043	0.043	0.000	0.000	0.000	0.000
197	A	197	VAL	0	-0.006	-0.002	35.011	0.002	0.002	0.000	0.000	0.000	0.000
198	A	198	ALA	0	0.039	0.019	37.852	0.003	0.003	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.813	-0.868	40.960	-0.031	-0.031	0.000	0.000	0.000	0.000
200	A	200	ALA	0	-0.032	-0.018	39.127	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	201	VAL	0	-0.006	-0.003	37.315	0.002	0.002	0.000	0.000	0.000	0.000
202	A	202	ASP	-1	-0.808	-0.892	40.675	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	203	LEU	0	0.014	-0.006	37.504	0.003	0.003	0.000	0.000	0.000	0.000
204	A	204	GLU	-1	-0.765	-0.832	40.864	0.004	0.004	0.000	0.000	0.000	0.000
205	A	205	ALA	0	-0.002	-0.003	43.937	0.003	0.003	0.000	0.000	0.000	0.000
206	A	206	ILE	0	-0.017	-0.013	37.366	0.003	0.003	0.000	0.000	0.000	0.000
207	A	207	ARG	1	0.789	0.874	40.403	0.000	0.000	0.000	0.000	0.000	0.000
208	A	208	ALA	0	-0.037	-0.017	41.365	0.002	0.002	0.000	0.000	0.000	0.000
209	A	209	SER	0	-0.064	-0.042	40.738	0.003	0.003	0.000	0.000	0.000	0.000
210	A	210	GLY	0	-0.024	-0.005	41.788	0.002	0.002	0.000	0.000	0.000	0.000
211	A	211	LEU	0	-0.034	-0.014	37.876	0.004	0.004	0.000	0.000	0.000	0.000
212	A	212	ARG	1	0.813	0.886	32.290	-0.058	-0.058	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.016	-0.010	31.514	0.004	0.004	0.000	0.000	0.000	0.000
214	A	214	GLY	0	0.032	0.028	28.438	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	215	VAL	0	-0.004	-0.023	26.060	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.794	-0.897	20.259	0.103	0.103	0.000	0.000	0.000	0.000
217	A	217	PRO	0	-0.023	-0.018	20.675	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	218	LEU	0	-0.060	-0.010	18.128	-0.014	-0.014	0.000	0.000	0.000	0.000
219	A	219	GLY	0	0.000	0.009	15.321	0.001	0.001	0.000	0.000	0.000	0.000
220	A	220	GLY	0	-0.037	-0.006	16.015	-0.055	-0.055	0.000	0.000	0.000	0.000
221	A	221	ALA	0	0.013	-0.013	18.576	0.009	0.009	0.000	0.000	0.000	0.000
222	A	222	SER	0	-0.034	-0.022	20.988	0.004	0.004	0.000	0.000	0.000	0.000
223	A	223	LEU	0	-0.017	0.006	20.409	0.007	0.007	0.000	0.000	0.000	0.000
224	A	224	ARG	1	0.860	0.906	23.531	0.061	0.061	0.000	0.000	0.000	0.000
225	A	225	VAL	0	0.007	0.008	25.833	0.005	0.005	0.000	0.000	0.000	0.000
226	A	226	TRP	0	0.006	-0.024	25.463	0.007	0.007	0.000	0.000	0.000	0.000
227	A	227	GLU	-1	-0.848	-0.915	24.946	-0.012	-0.012	0.000	0.000	0.000	0.000
228	A	228	ARG	1	0.795	0.845	28.956	0.060	0.060	0.000	0.000	0.000	0.000
229	A	229	LEU	0	-0.020	0.003	30.970	0.001	0.001	0.000	0.000	0.000	0.000
230	A	230	ALA	0	-0.009	-0.006	31.767	0.002	0.002	0.000	0.000	0.000	0.000
231	A	231	GLU	-1	-0.957	-0.977	33.063	-0.016	-0.016	0.000	0.000	0.000	0.000
232	A	232	SER	0	-0.062	-0.046	34.871	0.001	0.001	0.000	0.000	0.000	0.000
233	A	233	HIS	0	-0.049	-0.031	36.797	0.002	0.002	0.000	0.000	0.000	0.000
234	A	234	GLY	0	-0.008	0.001	37.941	0.002	0.002	0.000	0.000	0.000	0.000
235	A	235	LEU	0	-0.034	-0.011	35.614	0.003	0.003	0.000	0.000	0.000	0.000
236	A	236	PRO	0	0.006	0.013	35.188	0.001	0.001	0.000	0.000	0.000	0.000
237	A	237	LEU	0	-0.035	-0.025	31.140	0.004	0.004	0.000	0.000	0.000	0.000
238	A	238	GLU	-1	-0.800	-0.870	27.290	0.072	0.072	0.000	0.000	0.000	0.000
239	A	239	VAL	0	-0.015	-0.011	24.918	0.004	0.004	0.000	0.000	0.000	0.000
240	A	240	VAL	0	-0.085	-0.052	20.470	0.016	0.016	0.000	0.000	0.000	0.000
241	A	272	LEU	0	-0.001	-0.012	20.137	0.007	0.007	0.000	0.000	0.000	0.000
242	A	273	LEU	0	0.005	0.001	16.457	0.001	0.001	0.000	0.000	0.000	0.000
243	A	274	ALA	0	0.056	0.020	20.220	0.008	0.008	0.000	0.000	0.000	0.000
244	A	275	LEU	0	-0.016	0.023	23.224	-0.009	-0.009	0.000	0.000	0.000	0.000
245	A	276	LYS	1	0.888	0.926	20.143	-0.180	-0.180	0.000	0.000	0.000	0.000
246	A	277	ASP	-1	-0.823	-0.904	25.045	0.098	0.098	0.000	0.000	0.000	0.000
247	A	278	ARG	1	0.768	0.855	25.141	-0.098	-0.098	0.000	0.000	0.000	0.000
248	A	279	PHE	0	-0.050	-0.024	26.475	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	280	ASP	-1	-0.777	-0.880	31.877	0.048	0.048	0.000	0.000	0.000	0.000
250	A	281	LEU	0	-0.055	-0.030	32.950	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	282	ALA	0	0.005	0.006	27.681	0.001	0.001	0.000	0.000	0.000	0.000
252	A	283	ILE	0	-0.002	0.014	27.605	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	284	GLY	0	0.045	0.033	24.139	0.009	0.009	0.000	0.000	0.000	0.000
254	A	285	ASN	0	-0.044	-0.026	22.878	-0.008	-0.008	0.000	0.000	0.000	0.000
255	A	286	ASH	0	-0.013	-0.036	20.100	0.013	0.013	0.000	0.000	0.000	0.000
256	A	287	PRO	0	0.061	0.010	16.316	0.000	0.000	0.000	0.000	0.000	0.000
257	A	288	ASP	-1	-0.723	-0.849	18.713	-0.144	-0.144	0.000	0.000	0.000	0.000
258	A	289	ALA	0	0.016	0.006	21.899	0.003	0.003	0.000	0.000	0.000	0.000
259	A	290	ASP	-1	-0.768	-0.841	24.305	-0.083	-0.083	0.000	0.000	0.000	0.000
260	A	291	ARG	1	0.781	0.887	23.400	0.082	0.082	0.000	0.000	0.000	0.000
261	A	292	HIS	0	-0.008	-0.015	25.645	0.004	0.004	0.000	0.000	0.000	0.000
262	A	293	GLY	0	-0.006	0.003	26.380	0.002	0.002	0.000	0.000	0.000	0.000
263	A	294	ILE	0	-0.008	0.005	27.297	0.001	0.001	0.000	0.000	0.000	0.000
264	A	295	VAL	0	0.010	0.001	26.394	0.003	0.003	0.000	0.000	0.000	0.000
265	A	296	THR	0	0.000	-0.015	29.869	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	297	PRO	0	0.047	0.015	31.665	0.005	0.005	0.000	0.000	0.000	0.000
267	A	298	ARG	1	0.808	0.884	33.374	-0.048	-0.048	0.000	0.000	0.000	0.000
268	A	299	GLY	0	0.019	0.018	30.073	0.003	0.003	0.000	0.000	0.000	0.000
269	A	300	LEU	0	-0.027	-0.010	25.107	-0.005	-0.005	0.000	0.000	0.000	0.000
270	A	301	MET	0	-0.033	0.004	29.037	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	302	ASN	0	0.028	0.011	30.240	-0.006	-0.006	0.000	0.000	0.000	0.000
272	A	303	PRO	0	0.049	0.012	29.081	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	304	ASN	0	0.043	0.016	31.876	-0.008	-0.008	0.000	0.000	0.000	0.000
274	A	305	HIS	0	-0.001	0.006	35.040	-0.004	-0.004	0.000	0.000	0.000	0.000
275	A	306	TYR	0	-0.015	-0.021	33.494	0.000	0.000	0.000	0.000	0.000	0.000
276	A	307	LEU	0	0.019	-0.002	33.595	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	308	ALA	0	0.011	0.013	36.807	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	309	ALA	0	0.012	0.006	38.947	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	310	ALA	0	-0.006	-0.007	37.361	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	311	LEU	0	0.016	0.017	39.511	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	312	HIS	0	0.051	0.011	41.918	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	313	HIS	0	-0.030	-0.014	41.384	0.001	0.001	0.000	0.000	0.000	0.000
283	A	314	LEU	0	-0.004	-0.001	40.511	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	315	TYR	0	-0.034	-0.027	43.876	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	316	THR	0	-0.089	-0.058	47.154	0.001	0.001	0.000	0.000	0.000	0.000
286	A	317	THR	0	-0.061	-0.033	45.057	0.001	0.001	0.000	0.000	0.000	0.000
287	A	318	ARG	1	0.754	0.859	41.689	0.011	0.011	0.000	0.000	0.000	0.000
288	A	319	SER	0	-0.007	0.003	48.075	0.001	0.001	0.000	0.000	0.000	0.000
289	A	320	TRP	0	0.029	0.005	42.602	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	321	PRO	0	0.028	0.001	50.022	0.001	0.001	0.000	0.000	0.000	0.000
291	A	322	GLY	0	-0.012	0.007	51.687	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	323	ALA	0	-0.023	-0.004	47.005	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	324	LYS	1	0.872	0.917	47.078	0.027	0.027	0.000	0.000	0.000	0.000
294	A	325	VAL	0	0.017	0.010	42.836	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	326	GLY	0	0.015	0.011	41.136	0.000	0.000	0.000	0.000	0.000	0.000
296	A	327	LYS	1	0.812	0.884	38.476	0.017	0.017	0.000	0.000	0.000	0.000
297	A	328	THR	0	0.019	0.031	34.583	0.001	0.001	0.000	0.000	0.000	0.000
298	A	329	ALA	0	0.010	-0.008	37.869	0.004	0.004	0.000	0.000	0.000	0.000
299	A	330	VAL	0	-0.018	0.002	34.257	0.002	0.002	0.000	0.000	0.000	0.000
300	A	331	THR	0	-0.017	-0.001	35.987	0.004	0.004	0.000	0.000	0.000	0.000
301	A	332	SER	0	-0.032	-0.052	37.127	0.000	0.000	0.000	0.000	0.000	0.000
302	A	333	ALA	0	0.026	0.003	39.286	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	334	LEU	0	-0.014	-0.002	41.099	0.000	0.000	0.000	0.000	0.000	0.000
304	A	335	LEU	0	-0.007	-0.006	38.568	0.000	0.000	0.000	0.000	0.000	0.000
305	A	336	ASP	-1	-0.793	-0.883	42.752	-0.013	-0.013	0.000	0.000	0.000	0.000
306	A	337	ARG	1	0.860	0.922	45.791	-0.004	-0.004	0.000	0.000	0.000	0.000
307	A	338	VAL	0	0.003	0.003	44.140	0.001	0.001	0.000	0.000	0.000	0.000
308	A	339	ALA	0	0.001	-0.002	46.251	0.000	0.000	0.000	0.000	0.000	0.000
309	A	340	GLN	0	-0.013	-0.007	47.969	0.000	0.000	0.000	0.000	0.000	0.000
310	A	341	ALA	0	-0.063	-0.033	49.952	0.000	0.000	0.000	0.000	0.000	0.000
311	A	342	LEU	0	-0.053	-0.019	47.674	0.001	0.001	0.000	0.000	0.000	0.000
312	A	343	GLY	0	-0.020	0.006	51.641	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	344	ARG	1	0.779	0.877	49.068	0.013	0.013	0.000	0.000	0.000	0.000
314	A	345	GLU	-1	-0.802	-0.883	50.179	-0.021	-0.021	0.000	0.000	0.000	0.000
315	A	346	VAL	0	0.004	0.000	44.330	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	347	TYR	0	-0.030	-0.020	42.051	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	348	GLU	-1	-0.774	-0.869	41.784	-0.022	-0.022	0.000	0.000	0.000	0.000
318	A	349	THR	0	0.003	-0.001	38.415	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	350	PRO	0	-0.004	-0.011	37.938	0.002	0.002	0.000	0.000	0.000	0.000
320	A	351	VAL	0	0.006	0.004	32.049	0.000	0.000	0.000	0.000	0.000	0.000
321	A	352	GLY	0	-0.026	-0.007	31.895	-0.006	-0.006	0.000	0.000	0.000	0.000
322	A	353	PHE	0	0.017	-0.005	32.008	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	354	LYS	1	0.870	0.944	32.114	0.109	0.109	0.000	0.000	0.000	0.000
324	A	355	HIS	1	0.757	0.862	35.521	0.062	0.062	0.000	0.000	0.000	0.000
325	A	356	PHE	0	0.041	0.011	35.617	0.004	0.004	0.000	0.000	0.000	0.000
326	A	357	VAL	0	-0.014	0.009	35.764	0.002	0.002	0.000	0.000	0.000	0.000
327	A	358	ALA	0	0.019	0.013	38.739	0.001	0.001	0.000	0.000	0.000	0.000
328	A	359	GLY	0	0.090	0.029	42.442	0.001	0.001	0.000	0.000	0.000	0.000
329	A	360	LEU	0	-0.050	-0.025	37.462	0.002	0.002	0.000	0.000	0.000	0.000
330	A	361	LEU	0	-0.046	-0.026	40.990	0.000	0.000	0.000	0.000	0.000	0.000
331	A	362	GLU	-1	-0.907	-0.951	42.557	-0.047	-0.047	0.000	0.000	0.000	0.000
332	A	363	GLY	0	0.022	0.022	44.982	0.002	0.002	0.000	0.000	0.000	0.000
333	A	364	TRP	0	-0.078	-0.041	45.017	0.003	0.003	0.000	0.000	0.000	0.000
334	A	365	LEU	0	-0.074	-0.037	41.547	0.002	0.002	0.000	0.000	0.000	0.000
335	A	366	GLY	0	0.070	0.037	43.793	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	367	PHE	0	0.018	0.003	37.252	0.000	0.000	0.000	0.000	0.000	0.000
337	A	368	ALA	0	-0.003	0.009	37.583	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	369	GLY	0	0.025	0.008	35.207	0.000	0.000	0.000	0.000	0.000	0.000
339	A	370	GLU	-1	-0.830	-0.942	31.250	-0.062	-0.062	0.000	0.000	0.000	0.000
340	A	371	GLU	-1	-0.809	-0.900	31.011	-0.030	-0.030	0.000	0.000	0.000	0.000
341	A	372	SER	0	-0.103	-0.051	27.135	0.004	0.004	0.000	0.000	0.000	0.000
342	A	373	ALA	0	0.004	-0.007	26.942	-0.006	-0.006	0.000	0.000	0.000	0.000
343	A	374	GLY	0	0.025	0.020	28.554	-0.003	-0.003	0.000	0.000	0.000	0.000
344	A	375	ALA	0	0.001	-0.019	30.262	0.003	0.003	0.000	0.000	0.000	0.000
345	A	376	SER	0	-0.028	-0.032	32.923	-0.003	-0.003	0.000	0.000	0.000	0.000
346	A	377	PHE	0	-0.005	-0.014	35.640	0.003	0.003	0.000	0.000	0.000	0.000
347	A	378	LEU	0	-0.039	0.016	39.179	-0.003	-0.003	0.000	0.000	0.000	0.000
348	A	379	ARG	1	0.761	0.831	41.813	0.037	0.037	0.000	0.000	0.000	0.000
349	A	380	PHE	0	0.002	-0.004	43.235	0.001	0.001	0.000	0.000	0.000	0.000
350	A	381	ASP	-1	-0.806	-0.875	46.242	-0.030	-0.030	0.000	0.000	0.000	0.000
351	A	382	GLY	0	-0.020	-0.009	46.741	0.000	0.000	0.000	0.000	0.000	0.000
352	A	383	ARG	1	0.886	0.954	44.858	0.036	0.036	0.000	0.000	0.000	0.000
353	A	384	PRO	0	0.030	0.009	40.703	0.001	0.001	0.000	0.000	0.000	0.000
354	A	385	PHE	0	-0.004	0.002	34.803	0.001	0.001	0.000	0.000	0.000	0.000
355	A	386	SER	0	0.032	0.001	33.237	-0.007	-0.007	0.000	0.000	0.000	0.000
356	A	387	THR	0	-0.026	-0.024	35.643	0.003	0.003	0.000	0.000	0.000	0.000
357	A	388	ASP	-1	-0.817	-0.922	29.792	-0.099	-0.099	0.000	0.000	0.000	0.000
358	A	389	LYS	1	0.789	0.908	27.359	0.090	0.090	0.000	0.000	0.000	0.000
359	A	390	ASP	-1	-0.706	-0.857	30.077	-0.055	-0.055	0.000	0.000	0.000	0.000
360	A	391	GLY	0	-0.012	-0.003	27.782	0.008	0.008	0.000	0.000	0.000	0.000
361	A	392	ILE	0	0.006	0.008	26.997	0.008	0.008	0.000	0.000	0.000	0.000
362	A	393	LEU	0	0.027	0.018	29.871	0.008	0.008	0.000	0.000	0.000	0.000
363	A	394	MET	0	-0.040	-0.003	31.285	0.007	0.007	0.000	0.000	0.000	0.000
364	A	395	GLY	0	0.028	0.020	31.027	0.007	0.007	0.000	0.000	0.000	0.000
365	A	396	LEU	0	0.012	-0.002	31.941	0.005	0.005	0.000	0.000	0.000	0.000
366	A	397	LEU	0	-0.012	0.002	34.789	0.003	0.003	0.000	0.000	0.000	0.000
367	A	398	ALA	0	-0.024	-0.005	33.951	0.003	0.003	0.000	0.000	0.000	0.000
368	A	399	ALA	0	0.042	0.010	35.402	0.004	0.004	0.000	0.000	0.000	0.000
369	A	400	GLU	-1	-0.709	-0.815	37.142	-0.005	-0.005	0.000	0.000	0.000	0.000
370	A	401	LEU	0	-0.044	-0.010	39.063	0.001	0.001	0.000	0.000	0.000	0.000
371	A	402	MET	0	-0.044	-0.019	38.146	0.001	0.001	0.000	0.000	0.000	0.000
372	A	403	ALA	0	-0.015	-0.004	40.983	0.001	0.001	0.000	0.000	0.000	0.000
373	A	404	LYS	1	0.809	0.893	42.793	0.001	0.001	0.000	0.000	0.000	0.000
374	A	405	ARG	1	0.834	0.921	43.965	-0.010	-0.010	0.000	0.000	0.000	0.000
375	A	406	GLY	0	0.012	0.029	44.899	0.001	0.001	0.000	0.000	0.000	0.000
376	A	407	GLN	0	0.008	0.010	43.407	0.000	0.000	0.000	0.000	0.000	0.000
377	A	408	ALA	0	0.043	0.018	37.851	-0.002	-0.002	0.000	0.000	0.000	0.000
378	A	409	PRO	0	0.055	0.008	36.048	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	410	ASP	-1	-0.726	-0.832	36.074	0.040	0.040	0.000	0.000	0.000	0.000
380	A	411	ALA	0	0.025	0.006	38.088	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	412	LEU	0	-0.067	-0.019	41.313	-0.002	-0.002	0.000	0.000	0.000	0.000
382	A	413	TYR	0	0.009	-0.004	39.204	-0.002	-0.002	0.000	0.000	0.000	0.000
383	A	414	GLU	-1	-0.813	-0.880	40.293	0.033	0.033	0.000	0.000	0.000	0.000
384	A	415	ALA	0	-0.015	-0.003	42.878	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	416	LEU	0	-0.046	-0.025	43.310	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	417	ALA	0	-0.001	0.002	42.695	-0.002	-0.002	0.000	0.000	0.000	0.000
387	A	418	GLU	-1	-0.839	-0.914	44.828	0.024	0.024	0.000	0.000	0.000	0.000
388	A	419	LYS	1	0.892	0.962	47.974	-0.008	-0.008	0.000	0.000	0.000	0.000
389	A	420	LEU	0	-0.047	-0.024	46.883	-0.002	-0.002	0.000	0.000	0.000	0.000
390	A	421	GLY	0	0.016	0.025	47.549	-0.002	-0.002	0.000	0.000	0.000	0.000
391	A	422	ARG	1	0.788	0.839	40.921	-0.031	-0.031	0.000	0.000	0.000	0.000
392	A	423	PRO	0	-0.038	-0.006	39.906	0.000	0.000	0.000	0.000	0.000	0.000
393	A	424	TYR	0	0.001	0.014	38.745	0.003	0.003	0.000	0.000	0.000	0.000
394	A	425	TYR	0	-0.037	-0.043	33.299	-0.004	-0.004	0.000	0.000	0.000	0.000
395	A	426	ALA	0	0.004	0.004	33.932	0.005	0.005	0.000	0.000	0.000	0.000
396	A	427	ARG	1	0.789	0.859	27.672	0.012	0.012	0.000	0.000	0.000	0.000
397	A	428	LYS	1	0.842	0.913	31.522	-0.017	-0.017	0.000	0.000	0.000	0.000
398	A	429	ASP	-1	-0.781	-0.865	27.949	-0.028	-0.028	0.000	0.000	0.000	0.000
399	A	430	LEU	0	0.028	0.013	30.150	0.006	0.006	0.000	0.000	0.000	0.000
400	A	431	PRO	0	-0.004	-0.009	28.092	-0.008	-0.008	0.000	0.000	0.000	0.000
401	A	432	VAL	0	-0.044	-0.013	30.516	0.005	0.005	0.000	0.000	0.000	0.000
402	A	433	SER	0	0.003	-0.024	32.105	-0.004	-0.004	0.000	0.000	0.000	0.000
403	A	434	PRO	0	0.080	0.034	31.802	0.000	0.000	0.000	0.000	0.000	0.000
404	A	435	GLU	-1	-0.817	-0.897	34.169	-0.047	-0.047	0.000	0.000	0.000	0.000
405	A	436	ALA	0	-0.013	0.001	36.523	0.001	0.001	0.000	0.000	0.000	0.000
406	A	437	LYS	1	0.821	0.899	30.308	0.084	0.084	0.000	0.000	0.000	0.000
407	A	438	ALA	0	-0.011	-0.012	35.695	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	439	ARG	1	0.842	0.915	38.320	0.035	0.035	0.000	0.000	0.000	0.000
409	A	440	LEU	0	0.038	0.017	35.329	0.001	0.001	0.000	0.000	0.000	0.000
410	A	441	ALA	0	-0.060	-0.030	37.505	0.000	0.000	0.000	0.000	0.000	0.000
411	A	442	ARG	1	0.868	0.931	39.248	0.049	0.049	0.000	0.000	0.000	0.000
412	A	443	LEU	0	-0.037	0.009	41.098	0.003	0.003	0.000	0.000	0.000	0.000
413	A	444	SER	0	-0.038	-0.037	43.566	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	445	ALA	0	0.033	-0.009	46.257	0.002	0.002	0.000	0.000	0.000	0.000
415	A	446	LYS	1	0.836	0.904	48.261	0.029	0.029	0.000	0.000	0.000	0.000
416	A	447	GLU	-1	-0.800	-0.864	46.354	-0.027	-0.027	0.000	0.000	0.000	0.000
417	A	448	VAL	0	-0.036	-0.022	43.682	0.002	0.002	0.000	0.000	0.000	0.000
418	A	449	HIS	0	0.003	0.006	47.123	0.000	0.000	0.000	0.000	0.000	0.000
419	A	450	PRO	0	-0.012	0.013	48.005	0.001	0.001	0.000	0.000	0.000	0.000
420	A	451	SER	0	0.031	0.002	51.121	-0.001	-0.001	0.000	0.000	0.000	0.000
421	A	452	THR	0	-0.054	-0.033	52.429	0.001	0.001	0.000	0.000	0.000	0.000
422	A	453	LEU	0	0.021	0.011	44.852	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	454	ALA	0	-0.003	-0.002	46.249	0.001	0.001	0.000	0.000	0.000	0.000
424	A	455	GLY	0	-0.055	-0.029	48.359	0.002	0.002	0.000	0.000	0.000	0.000
425	A	456	GLU	-1	-0.816	-0.888	50.368	0.004	0.004	0.000	0.000	0.000	0.000
426	A	457	PRO	0	0.000	-0.019	52.186	-0.001	-0.001	0.000	0.000	0.000	0.000
427	A	458	VAL	0	-0.029	-0.002	49.887	0.000	0.000	0.000	0.000	0.000	0.000
428	A	459	LEU	0	-0.031	-0.007	51.879	-0.001	-0.001	0.000	0.000	0.000	0.000
429	A	460	GLN	0	-0.023	-0.018	49.313	0.000	0.000	0.000	0.000	0.000	0.000
430	A	461	VAL	0	0.005	0.009	47.339	0.001	0.001	0.000	0.000	0.000	0.000
431	A	462	LEU	0	-0.051	-0.014	45.684	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	463	ASP	-1	-0.766	-0.893	44.007	-0.032	-0.032	0.000	0.000	0.000	0.000
433	A	464	ARG	1	0.834	0.914	44.162	0.037	0.037	0.000	0.000	0.000	0.000
434	A	465	ALA	0	0.022	0.015	42.350	0.003	0.003	0.000	0.000	0.000	0.000
435	A	466	THR	0	0.030	0.000	44.373	-0.002	-0.002	0.000	0.000	0.000	0.000
436	A	467	GLY	0	0.002	0.023	45.545	0.001	0.001	0.000	0.000	0.000	0.000
437	A	468	ASN	0	-0.019	-0.039	42.434	0.001	0.001	0.000	0.000	0.000	0.000
438	A	469	GLY	0	0.032	0.038	46.718	-0.001	-0.001	0.000	0.000	0.000	0.000
439	A	470	GLU	-1	-0.852	-0.900	41.317	-0.059	-0.059	0.000	0.000	0.000	0.000
440	A	471	PRO	0	-0.033	-0.017	41.873	0.003	0.003	0.000	0.000	0.000	0.000
441	A	472	LEU	0	-0.024	-0.023	40.038	-0.004	-0.004	0.000	0.000	0.000	0.000
442	A	473	GLY	0	-0.051	-0.018	37.827	-0.002	-0.002	0.000	0.000	0.000	0.000
443	A	474	GLY	0	0.018	-0.018	37.360	-0.002	-0.002	0.000	0.000	0.000	0.000
444	A	475	ILE	0	-0.023	0.000	39.678	0.000	0.000	0.000	0.000	0.000	0.000
445	A	476	LYS	1	0.795	0.878	41.075	0.019	0.019	0.000	0.000	0.000	0.000
446	A	477	VAL	0	0.004	0.013	43.343	-0.001	-0.001	0.000	0.000	0.000	0.000
447	A	478	VAL	0	0.014	-0.005	45.218	0.001	0.001	0.000	0.000	0.000	0.000
448	A	479	ALA	0	0.032	0.021	47.636	-0.001	-0.001	0.000	0.000	0.000	0.000
449	A	480	ALA	0	0.003	0.001	49.315	0.000	0.000	0.000	0.000	0.000	0.000
450	A	481	ASN	0	-0.068	-0.046	48.474	0.001	0.001	0.000	0.000	0.000	0.000
451	A	482	ALA	0	0.043	0.026	45.160	0.002	0.002	0.000	0.000	0.000	0.000
452	A	483	TRP	0	-0.069	-0.035	37.832	-0.004	-0.004	0.000	0.000	0.000	0.000
453	A	484	PHE	0	0.050	0.019	40.439	0.002	0.002	0.000	0.000	0.000	0.000
454	A	485	ALA	0	-0.007	-0.007	38.412	-0.003	-0.003	0.000	0.000	0.000	0.000
455	A	486	VAL	0	0.022	0.017	37.160	0.002	0.002	0.000	0.000	0.000	0.000
456	A	487	ARG	1	0.947	0.977	31.975	0.051	0.051	0.000	0.000	0.000	0.000
457	A	488	PRO	0	0.006	0.017	33.864	0.001	0.001	0.000	0.000	0.000	0.000
458	A	489	SER	0	-0.045	-0.046	27.343	-0.005	-0.005	0.000	0.000	0.000	0.000
459	A	490	GLY	0	0.001	-0.007	29.461	-0.001	-0.001	0.000	0.000	0.000	0.000
460	A	491	THR	0	-0.075	-0.066	23.789	-0.010	-0.010	0.000	0.000	0.000	0.000
461	A	492	GLU	-1	-0.703	-0.792	24.353	-0.102	-0.102	0.000	0.000	0.000	0.000
462	A	493	ASP	-1	-0.854	-0.904	26.636	-0.078	-0.078	0.000	0.000	0.000	0.000
463	A	494	VAL	0	-0.022	-0.013	27.039	0.009	0.009	0.000	0.000	0.000	0.000
464	A	495	ALA	0	0.009	0.006	30.214	-0.006	-0.006	0.000	0.000	0.000	0.000
465	A	496	LYS	1	0.818	0.907	26.224	0.071	0.071	0.000	0.000	0.000	0.000
466	A	497	VAL	0	0.013	0.008	32.373	-0.003	-0.003	0.000	0.000	0.000	0.000
467	A	498	TYR	0	-0.037	-0.027	31.270	0.001	0.001	0.000	0.000	0.000	0.000
468	A	499	ALA	0	0.032	0.012	35.947	-0.002	-0.002	0.000	0.000	0.000	0.000
469	A	500	GLU	-1	-0.711	-0.816	38.022	0.005	0.005	0.000	0.000	0.000	0.000
470	A	501	SER	0	0.003	-0.029	40.605	-0.002	-0.002	0.000	0.000	0.000	0.000
471	A	502	PHE	0	-0.011	-0.009	42.864	0.002	0.002	0.000	0.000	0.000	0.000
472	A	503	LEU	0	-0.009	-0.007	45.437	0.001	0.001	0.000	0.000	0.000	0.000
473	A	504	GLY	0	0.017	0.019	42.813	0.002	0.002	0.000	0.000	0.000	0.000
474	A	505	GLU	-1	-0.891	-0.960	37.476	0.037	0.037	0.000	0.000	0.000	0.000
475	A	506	ALA	0	-0.005	-0.007	41.120	-0.001	-0.001	0.000	0.000	0.000	0.000
476	A	507	HIS	0	0.010	0.037	43.898	-0.001	-0.001	0.000	0.000	0.000	0.000
477	A	508	LEU	0	0.013	0.003	37.441	-0.003	-0.003	0.000	0.000	0.000	0.000
478	A	509	GLU	-1	-0.764	-0.896	36.781	0.025	0.025	0.000	0.000	0.000	0.000
479	A	510	ARG	1	0.880	0.940	40.746	-0.014	-0.014	0.000	0.000	0.000	0.000
480	A	511	VAL	0	-0.039	-0.017	41.544	-0.003	-0.003	0.000	0.000	0.000	0.000
481	A	512	LEU	0	-0.018	-0.007	36.382	-0.004	-0.004	0.000	0.000	0.000	0.000
482	A	513	GLU	-1	-0.936	-0.958	39.879	0.018	0.018	0.000	0.000	0.000	0.000
483	A	514	GLU	-1	-0.770	-0.868	41.569	0.004	0.004	0.000	0.000	0.000	0.000
484	A	515	ALA	0	-0.002	0.007	40.422	-0.003	-0.003	0.000	0.000	0.000	0.000
485	A	516	THR	0	-0.056	-0.053	36.840	-0.003	-0.003	0.000	0.000	0.000	0.000
486	A	517	ALA	0	0.011	0.011	39.813	-0.002	-0.002	0.000	0.000	0.000	0.000
487	A	518	LEU	0	-0.028	-0.017	42.979	-0.003	-0.003	0.000	0.000	0.000	0.000
488	A	519	LEU	0	-0.014	0.003	36.701	-0.003	-0.003	0.000	0.000	0.000	0.000
489	A	520	HIS	0	0.046	0.006	36.415	-0.006	-0.006	0.000	0.000	0.000	0.000
490	A	521	LYS	1	0.877	0.952	41.278	0.011	0.011	0.000	0.000	0.000	0.000
491	A	522	ALA	0	0.001	-0.004	43.331	-0.001	-0.001	0.000	0.000	0.000	0.000
492	A	523	LEU	0	-0.044	-0.010	37.897	-0.003	-0.003	0.000	0.000	0.000	0.000
493	A	524	ALA	0	-0.018	0.012	41.320	-0.003	-0.003	0.000	0.000	0.000	0.000

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