FMO DATABASE

FMODB ID: QY17Y

Calculation Name: 2EPG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2EPG

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SHE5

Base Structure: X-ray

Registration Date: 2023-06-21

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	447
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8501432.078599
FMO2-HF: Nuclear repulsion	8330325.173064
FMO2-HF: Total energy	-171106.905535
FMO2-MP2: Total energy	-171613.244458

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.
-9.353	-3.874	4.767	-4.213	-6.033	-0.015

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 : -0.045 / q_NPA : -0.026

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	PHE	0	0.034	-0.004	2.661	-6.249	-3.110	3.550	-2.784	-3.904	0.006
4	A	4	GLU	-1	-0.828	-0.880	2.642	-4.090	-1.841	1.217	-1.416	-2.051	-0.021
5	A	5	LYS	1	0.888	0.944	4.370	-0.017	0.074	0.000	-0.013	-0.078	0.000
6	A	6	ILE	0	0.032	0.015	6.986	-0.030	-0.030	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.012	0.005	10.354	-0.046	-0.046	0.000	0.000	0.000	0.000
8	A	8	PRO	0	-0.026	-0.022	11.793	0.000	0.000	0.000	0.000	0.000	0.000
9	A	9	TYR	0	-0.017	0.008	12.702	0.013	0.013	0.000	0.000	0.000	0.000
10	A	10	THR	0	-0.009	0.003	11.873	0.056	0.056	0.000	0.000	0.000	0.000
11	A	11	TYR	0	-0.030	-0.021	6.023	-0.213	-0.213	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.836	0.886	7.578	-0.719	-0.719	0.000	0.000	0.000	0.000
13	A	13	ILE	0	-0.013	-0.001	6.957	0.514	0.514	0.000	0.000	0.000	0.000
14	A	14	PRO	0	-0.016	-0.008	6.180	-0.336	-0.336	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.916	0.969	9.181	-0.276	-0.276	0.000	0.000	0.000	0.000
16	A	16	GLN	0	0.004	-0.011	7.488	0.026	0.026	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.000	-0.006	11.620	0.046	0.046	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.841	0.878	14.366	-0.193	-0.193	0.000	0.000	0.000	0.000
19	A	19	MET	0	-0.073	0.010	11.697	0.001	0.001	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.878	0.909	16.172	-0.243	-0.243	0.000	0.000	0.000	0.000
21	A	21	VAL	0	-0.020	-0.004	16.777	-0.032	-0.032	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.737	-0.854	12.383	0.626	0.626	0.000	0.000	0.000	0.000
23	A	23	ALA	0	-0.013	-0.011	11.942	-0.080	-0.080	0.000	0.000	0.000	0.000
24	A	24	VAL	0	-0.027	-0.021	11.605	0.115	0.115	0.000	0.000	0.000	0.000
25	A	25	PHE	0	0.008	-0.002	7.924	-0.078	-0.078	0.000	0.000	0.000	0.000
26	A	26	PHE	0	0.031	0.012	11.835	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	27	ALA	0	-0.009	-0.008	11.386	0.031	0.031	0.000	0.000	0.000	0.000
28	A	28	SER	0	0.050	-0.004	12.945	-0.049	-0.049	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.878	0.937	7.642	0.318	0.318	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.839	-0.929	12.284	0.151	0.151	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.020	-0.007	14.014	0.041	0.041	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.009	-0.007	7.407	0.066	0.066	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.849	0.924	10.859	-0.273	-0.273	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.831	-0.904	12.677	0.449	0.449	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.017	-0.014	10.980	0.028	0.028	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.875	-0.922	8.294	0.729	0.729	0.000	0.000	0.000	0.000
37	A	37	ALA	0	-0.006	0.003	10.147	0.033	0.033	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.932	-0.957	13.107	0.470	0.470	0.000	0.000	0.000	0.000
39	A	39	ASN	0	-0.108	-0.064	10.353	-0.023	-0.023	0.000	0.000	0.000	0.000
40	A	40	TYR	0	0.014	0.006	6.021	0.352	0.352	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.054	0.035	10.666	-0.025	-0.025	0.000	0.000	0.000	0.000
42	A	42	SER	0	0.003	-0.005	13.795	0.001	0.001	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.048	0.024	8.538	-0.062	-0.062	0.000	0.000	0.000	0.000
44	A	44	GLN	0	0.003	0.012	11.904	0.026	0.026	0.000	0.000	0.000	0.000
45	A	45	GLN	0	0.003	-0.012	12.942	-0.096	-0.096	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.003	0.002	12.970	-0.074	-0.074	0.000	0.000	0.000	0.000
47	A	47	MET	0	-0.026	-0.020	9.143	0.025	0.025	0.000	0.000	0.000	0.000
48	A	48	ASN	0	0.037	0.015	14.027	-0.056	-0.056	0.000	0.000	0.000	0.000
49	A	49	VAL	0	0.004	0.028	17.419	-0.065	-0.065	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.033	0.022	15.919	-0.051	-0.051	0.000	0.000	0.000	0.000
51	A	51	THR	0	-0.070	-0.037	17.588	-0.043	-0.043	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.020	0.006	19.736	-0.045	-0.045	0.000	0.000	0.000	0.000
53	A	53	PRO	0	0.006	-0.017	23.063	0.004	0.004	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.101	0.045	25.639	0.001	0.001	0.000	0.000	0.000	0.000
55	A	55	ILE	0	-0.067	-0.016	19.607	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	56	VAL	0	-0.025	-0.014	22.637	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.865	-0.886	16.469	0.365	0.365	0.000	0.000	0.000	0.000
58	A	58	PRO	0	-0.003	-0.012	15.448	-0.040	-0.040	0.000	0.000	0.000	0.000
59	A	59	ALA	0	0.046	0.011	16.330	-0.032	-0.032	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.014	-0.018	15.890	0.059	0.059	0.000	0.000	0.000	0.000
61	A	61	ALA	0	0.004	0.002	15.134	-0.014	-0.014	0.000	0.000	0.000	0.000
62	A	62	MET	0	-0.027	-0.001	16.002	0.012	0.012	0.000	0.000	0.000	0.000
63	A	63	PRO	0	0.008	-0.007	16.174	0.042	0.042	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.829	-0.921	17.242	0.317	0.317	0.000	0.000	0.000	0.000
65	A	65	ILE	0	-0.039	-0.004	14.849	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	66	HIS	0	-0.064	-0.056	17.564	0.010	0.010	0.000	0.000	0.000	0.000
67	A	67	TRP	0	0.032	0.020	18.592	-0.031	-0.031	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.029	0.013	19.812	-0.041	-0.041	0.000	0.000	0.000	0.000
69	A	69	TYR	0	-0.008	0.008	22.562	0.003	0.003	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.043	0.021	22.645	-0.016	-0.016	0.000	0.000	0.000	0.000
71	A	71	PHE	0	-0.011	-0.005	20.744	0.038	0.038	0.000	0.000	0.000	0.000
72	A	72	PRO	0	0.004	0.022	17.069	-0.025	-0.025	0.000	0.000	0.000	0.000
73	A	73	ILE	0	0.001	-0.014	19.751	-0.038	-0.038	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.075	0.036	20.113	0.038	0.038	0.000	0.000	0.000	0.000
75	A	75	GLY	0	-0.050	-0.013	19.730	0.025	0.025	0.000	0.000	0.000	0.000
76	A	76	VAL	0	-0.014	-0.019	20.255	-0.043	-0.043	0.000	0.000	0.000	0.000
77	A	77	ALA	0	0.006	-0.004	20.607	0.034	0.034	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.030	0.031	22.584	-0.024	-0.024	0.000	0.000	0.000	0.000
79	A	79	PHE	0	-0.022	-0.010	23.390	0.014	0.014	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.715	-0.862	26.736	0.122	0.122	0.000	0.000	0.000	0.000
81	A	81	PRO	0	-0.050	-0.026	29.038	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.864	-0.925	32.333	0.090	0.090	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.931	-0.945	27.067	0.117	0.117	0.000	0.000	0.000	0.000
84	A	84	GLY	0	-0.046	-0.018	29.151	0.005	0.005	0.000	0.000	0.000	0.000
85	A	85	GLY	0	-0.047	-0.006	28.221	0.008	0.008	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.037	-0.023	26.970	-0.013	-0.013	0.000	0.000	0.000	0.000
87	A	87	VAL	0	0.019	-0.005	28.954	0.007	0.007	0.000	0.000	0.000	0.000
88	A	88	SER	0	-0.014	-0.035	26.889	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	89	PRO	0	0.036	0.022	28.742	0.009	0.009	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.034	0.020	26.958	0.001	0.001	0.000	0.000	0.000	0.000
91	A	91	GLY	0	-0.003	-0.021	25.074	0.022	0.022	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.030	-0.008	26.085	0.003	0.003	0.000	0.000	0.000	0.000
93	A	93	GLY	0	0.014	0.003	28.641	0.004	0.004	0.000	0.000	0.000	0.000
94	A	94	PHE	0	-0.021	-0.037	29.231	-0.011	-0.011	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.869	-0.925	32.201	0.125	0.125	0.000	0.000	0.000	0.000
96	A	96	ILE	0	0.032	0.009	33.333	0.004	0.004	0.000	0.000	0.000	0.000
97	A	97	ASN	0	-0.002	0.015	33.695	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	98	CYM	-1	-0.788	-0.855	32.752	0.145	0.145	0.000	0.000	0.000	0.000
99	A	99	GLY	0	0.024	-0.020	33.282	0.008	0.008	0.000	0.000	0.000	0.000
100	A	100	VAL	0	-0.026	-0.018	32.989	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.832	0.906	35.831	-0.085	-0.085	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.015	0.002	36.672	0.000	0.000	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.014	-0.007	39.493	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.041	0.007	42.092	0.001	0.001	0.000	0.000	0.000	0.000
105	A	105	SER	0	-0.036	-0.029	43.885	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	106	HIS	0	-0.020	-0.022	47.052	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	107	LEU	0	0.015	0.025	49.379	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	108	THR	0	0.006	-0.019	47.724	0.002	0.002	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.012	-0.019	44.818	0.000	0.000	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.913	-0.944	47.929	0.043	0.043	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.843	-0.907	51.390	0.040	0.040	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.070	-0.042	47.447	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	LEU	0	0.012	0.004	48.335	0.000	0.000	0.000	0.000	0.000	0.000
114	A	114	PRO	0	0.002	0.001	51.319	0.000	0.000	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.889	0.972	53.846	-0.042	-0.042	0.000	0.000	0.000	0.000
116	A	116	GLN	0	0.009	0.005	47.701	0.003	0.003	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.863	0.927	51.332	-0.042	-0.042	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.813	-0.915	53.489	0.045	0.045	0.000	0.000	0.000	0.000
119	A	119	LEU	0	0.031	0.023	49.132	0.001	0.001	0.000	0.000	0.000	0.000
120	A	120	ALA	0	0.026	0.020	49.640	0.002	0.002	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.814	-0.909	50.567	0.053	0.053	0.000	0.000	0.000	0.000
122	A	122	ALA	0	-0.077	-0.038	53.651	0.000	0.000	0.000	0.000	0.000	0.000
123	A	123	LEU	0	0.029	0.009	47.226	0.001	0.001	0.000	0.000	0.000	0.000
124	A	124	TYR	0	-0.047	-0.034	48.567	0.001	0.001	0.000	0.000	0.000	0.000
125	A	125	ARG	1	0.902	0.959	50.684	-0.049	-0.049	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.003	-0.003	52.794	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	127	VAL	0	0.014	0.017	46.668	0.001	0.001	0.000	0.000	0.000	0.000
128	A	128	PRO	0	-0.032	-0.005	49.305	0.001	0.001	0.000	0.000	0.000	0.000
129	A	129	SER	0	0.056	0.013	47.142	0.004	0.004	0.000	0.000	0.000	0.000
130	A	130	GLY	0	-0.074	-0.037	46.182	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	131	VAL	0	-0.017	-0.002	47.094	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	132	GLY	0	0.058	0.040	50.600	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	133	SER	0	-0.028	-0.036	52.063	0.000	0.000	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.937	-1.001	54.513	0.048	0.048	0.000	0.000	0.000	0.000
135	A	135	ARG	1	0.946	0.973	55.006	-0.051	-0.051	0.000	0.000	0.000	0.000
136	A	136	ARG	1	0.854	0.995	54.076	-0.056	-0.056	0.000	0.000	0.000	0.000
137	A	137	ASP	-1	-0.857	-0.916	55.255	0.051	0.051	0.000	0.000	0.000	0.000
138	A	138	VAL	0	0.044	0.033	54.695	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	139	ARG	1	0.795	0.859	54.964	-0.049	-0.049	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.041	0.031	52.303	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	141	SER	0	-0.020	-0.042	55.764	0.001	0.001	0.000	0.000	0.000	0.000
142	A	142	LYS	1	1.019	0.988	54.029	-0.052	-0.052	0.000	0.000	0.000	0.000
143	A	143	ARG	1	0.882	0.916	53.773	-0.049	-0.049	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.774	-0.854	54.587	0.054	0.054	0.000	0.000	0.000	0.000
145	A	145	LEU	0	0.018	0.015	49.237	0.002	0.002	0.000	0.000	0.000	0.000
146	A	146	LYS	1	0.881	0.936	49.621	-0.065	-0.065	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.843	-0.912	50.045	0.057	0.057	0.000	0.000	0.000	0.000
148	A	148	ILE	0	0.034	0.029	47.254	0.002	0.002	0.000	0.000	0.000	0.000
149	A	149	LEU	0	-0.010	0.001	44.643	0.003	0.003	0.000	0.000	0.000	0.000
150	A	150	LYS	1	0.945	0.984	45.191	-0.060	-0.060	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.829	-0.913	46.533	0.062	0.062	0.000	0.000	0.000	0.000
152	A	152	GLY	0	0.035	0.029	44.985	0.001	0.001	0.000	0.000	0.000	0.000
153	A	153	ALA	0	0.006	-0.004	44.353	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	154	GLY	0	0.070	0.026	46.213	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	155	TRP	0	-0.093	-0.057	48.679	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	156	LEU	0	0.031	-0.002	48.255	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.009	0.026	48.649	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.821	0.894	51.674	-0.059	-0.059	0.000	0.000	0.000	0.000
159	A	159	ARG	1	0.791	0.914	53.748	-0.058	-0.058	0.000	0.000	0.000	0.000
160	A	160	GLY	0	0.023	0.017	55.504	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.025	-0.001	52.051	0.000	0.000	0.000	0.000	0.000	0.000
162	A	162	GLY	0	0.034	-0.003	50.701	0.004	0.004	0.000	0.000	0.000	0.000
163	A	163	TYR	0	-0.025	-0.003	50.489	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	164	PRO	0	0.022	-0.009	50.589	0.002	0.002	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.903	-0.960	48.488	0.057	0.057	0.000	0.000	0.000	0.000
166	A	166	ASP	-1	-0.708	-0.808	46.494	0.066	0.066	0.000	0.000	0.000	0.000
167	A	167	VAL	0	-0.014	-0.022	44.764	0.003	0.003	0.000	0.000	0.000	0.000
168	A	168	ARG	1	0.857	0.915	43.753	-0.058	-0.058	0.000	0.000	0.000	0.000
169	A	169	PHE	0	-0.025	-0.003	41.104	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	ILE	0	-0.017	0.014	39.691	0.004	0.004	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.763	-0.871	33.308	0.134	0.134	0.000	0.000	0.000	0.000
172	A	172	SER	0	-0.022	-0.020	37.260	0.002	0.002	0.000	0.000	0.000	0.000
173	A	173	GLN	0	-0.008	0.000	39.143	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.000	-0.003	40.729	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	175	ARG	1	0.865	0.918	41.532	-0.080	-0.080	0.000	0.000	0.000	0.000
176	A	176	LEU	0	0.005	0.007	36.037	0.001	0.001	0.000	0.000	0.000	0.000
177	A	177	PRO	0	-0.023	-0.026	39.316	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	178	TRP	0	-0.012	-0.019	38.327	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	179	ALA	0	-0.031	0.015	42.157	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	180	ASN	0	0.026	0.001	43.396	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	181	PRO	0	-0.010	-0.023	45.237	0.002	0.002	0.000	0.000	0.000	0.000
182	A	182	ASP	-1	-0.872	-0.913	47.169	0.068	0.068	0.000	0.000	0.000	0.000
183	A	183	LYS	1	0.804	0.916	42.905	-0.081	-0.081	0.000	0.000	0.000	0.000
184	A	184	VAL	0	-0.037	-0.009	42.809	0.006	0.006	0.000	0.000	0.000	0.000
185	A	185	SER	0	-0.015	-0.033	43.235	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	186	GLU	-1	-0.874	-0.949	45.601	0.067	0.067	0.000	0.000	0.000	0.000
187	A	187	ARG	1	0.965	0.983	42.248	-0.096	-0.096	0.000	0.000	0.000	0.000
188	A	188	ALA	0	-0.007	-0.010	42.681	0.001	0.001	0.000	0.000	0.000	0.000
189	A	189	PHE	0	-0.023	-0.022	44.276	0.000	0.000	0.000	0.000	0.000	0.000
190	A	190	GLU	-1	-0.927	-0.974	47.224	0.065	0.065	0.000	0.000	0.000	0.000
191	A	191	ARG	1	0.814	0.919	39.029	-0.111	-0.111	0.000	0.000	0.000	0.000
192	A	192	GLY	0	-0.019	-0.018	44.767	0.002	0.002	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.014	0.017	45.538	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	194	PRO	0	-0.036	-0.010	48.670	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	195	GLN	0	-0.023	-0.020	44.011	0.004	0.004	0.000	0.000	0.000	0.000
196	A	196	ILE	0	-0.001	0.032	46.562	0.003	0.003	0.000	0.000	0.000	0.000
197	A	197	GLY	0	0.045	0.023	46.576	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.018	-0.020	45.693	0.000	0.000	0.000	0.000	0.000	0.000
199	A	199	LEU	0	0.070	0.038	41.480	0.004	0.004	0.000	0.000	0.000	0.000
200	A	200	GLY	0	-0.012	0.008	40.828	0.006	0.006	0.000	0.000	0.000	0.000
201	A	201	SER	0	0.008	-0.017	40.099	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	202	GLY	0	0.003	0.009	36.080	0.005	0.005	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.003	-0.020	31.137	-0.011	-0.011	0.000	0.000	0.000	0.000
204	A	204	HIS	1	0.748	0.864	34.832	-0.131	-0.131	0.000	0.000	0.000	0.000
205	A	205	PHE	0	-0.035	-0.028	34.708	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	206	LEU	0	0.027	0.026	39.839	0.002	0.002	0.000	0.000	0.000	0.000
207	A	207	GLU	-1	-0.843	-0.934	37.382	0.097	0.097	0.000	0.000	0.000	0.000
208	A	208	VAL	0	0.028	0.031	41.638	0.000	0.000	0.000	0.000	0.000	0.000
209	A	209	GLN	0	-0.020	-0.053	36.954	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	210	TYR	0	0.067	0.032	40.859	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	211	VAL	0	0.010	0.024	37.921	0.004	0.004	0.000	0.000	0.000	0.000
212	A	212	ASP	-1	-0.811	-0.898	36.282	0.067	0.067	0.000	0.000	0.000	0.000
213	A	213	GLU	-1	-0.851	-0.894	32.981	0.060	0.060	0.000	0.000	0.000	0.000
214	A	214	VAL	0	0.041	0.018	35.894	0.005	0.005	0.000	0.000	0.000	0.000
215	A	215	TYR	0	-0.119	-0.086	31.160	0.001	0.001	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.777	-0.880	32.214	0.061	0.061	0.000	0.000	0.000	0.000
217	A	217	GLU	-1	-0.890	-0.959	34.198	0.049	0.049	0.000	0.000	0.000	0.000
218	A	218	GLU	-1	-0.957	-0.974	35.416	0.056	0.056	0.000	0.000	0.000	0.000
219	A	219	ALA	0	0.027	-0.002	34.272	0.001	0.001	0.000	0.000	0.000	0.000
220	A	220	ALA	0	-0.008	0.004	36.304	0.002	0.002	0.000	0.000	0.000	0.000
221	A	221	LEU	0	0.007	0.014	38.185	0.000	0.000	0.000	0.000	0.000	0.000
222	A	222	ALA	0	-0.040	-0.015	38.615	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.053	-0.048	33.791	0.002	0.002	0.000	0.000	0.000	0.000
224	A	224	GLY	0	-0.010	0.011	39.776	0.001	0.001	0.000	0.000	0.000	0.000
225	A	225	LEU	0	-0.059	-0.036	37.162	0.001	0.001	0.000	0.000	0.000	0.000
226	A	226	PHE	0	0.021	0.003	41.120	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	227	LYS	1	0.924	0.947	39.029	-0.048	-0.048	0.000	0.000	0.000	0.000
228	A	228	GLY	0	-0.012	-0.007	42.043	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	229	GLN	0	-0.009	0.008	42.745	0.001	0.001	0.000	0.000	0.000	0.000
230	A	230	VAL	0	0.010	0.005	43.185	0.004	0.004	0.000	0.000	0.000	0.000
231	A	231	THR	0	-0.002	0.000	40.151	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	232	VAL	0	-0.029	-0.017	42.497	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	233	LEU	0	-0.013	0.022	34.809	0.002	0.002	0.000	0.000	0.000	0.000
234	A	234	ILE	0	-0.017	-0.020	39.472	0.000	0.000	0.000	0.000	0.000	0.000
235	A	235	HIS	0	0.069	0.053	32.146	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	236	THR	0	0.009	-0.050	37.373	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	237	GLY	0	0.064	0.048	37.110	0.003	0.003	0.000	0.000	0.000	0.000
238	A	238	SER	0	-0.056	-0.038	37.309	-0.008	-0.008	0.000	0.000	0.000	0.000
239	A	239	ARG	1	0.845	0.914	39.200	-0.101	-0.101	0.000	0.000	0.000	0.000
240	A	240	GLY	0	-0.007	-0.010	39.359	0.005	0.005	0.000	0.000	0.000	0.000
241	A	241	LEU	0	0.030	0.028	40.961	0.002	0.002	0.000	0.000	0.000	0.000
242	A	242	GLY	0	0.065	0.015	37.853	0.001	0.001	0.000	0.000	0.000	0.000
243	A	243	HIS	0	0.046	0.045	34.792	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.049	-0.043	36.845	0.003	0.003	0.000	0.000	0.000	0.000
245	A	245	VAL	0	0.044	0.035	37.404	0.001	0.001	0.000	0.000	0.000	0.000
246	A	246	CYS	0	-0.022	0.004	32.545	0.005	0.005	0.000	0.000	0.000	0.000
247	A	247	GLN	0	-0.073	-0.048	34.825	0.010	0.010	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.779	-0.862	36.350	0.103	0.103	0.000	0.000	0.000	0.000
249	A	249	TYR	0	-0.034	-0.046	35.909	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	250	VAL	0	0.021	0.033	31.233	0.003	0.003	0.000	0.000	0.000	0.000
251	A	251	GLU	-1	-0.901	-0.943	33.708	0.114	0.114	0.000	0.000	0.000	0.000
252	A	252	ARG	1	0.823	0.906	36.129	-0.100	-0.100	0.000	0.000	0.000	0.000
253	A	253	PHE	0	-0.045	-0.044	31.968	-0.005	-0.005	0.000	0.000	0.000	0.000
254	A	254	LEU	0	-0.002	0.011	30.142	0.002	0.002	0.000	0.000	0.000	0.000
255	A	255	LYS	1	0.898	0.954	33.765	-0.090	-0.090	0.000	0.000	0.000	0.000
256	A	256	VAL	0	-0.039	-0.023	35.887	-0.008	-0.008	0.000	0.000	0.000	0.000
257	A	257	ALA	0	0.035	0.020	31.564	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	258	PRO	0	-0.032	-0.013	33.062	0.000	0.000	0.000	0.000	0.000	0.000
259	A	259	ARG	1	0.866	0.931	34.875	-0.087	-0.087	0.000	0.000	0.000	0.000
260	A	260	TYR	0	-0.044	-0.067	33.606	-0.006	-0.006	0.000	0.000	0.000	0.000
261	A	261	GLY	0	0.029	0.040	32.012	0.001	0.001	0.000	0.000	0.000	0.000
262	A	262	ILE	0	-0.025	-0.011	27.454	0.004	0.004	0.000	0.000	0.000	0.000
263	A	263	GLU	-1	-0.849	-0.899	22.549	0.175	0.175	0.000	0.000	0.000	0.000
264	A	264	LEU	0	-0.043	-0.019	24.176	0.016	0.016	0.000	0.000	0.000	0.000
265	A	265	VAL	0	0.017	0.009	18.531	-0.010	-0.010	0.000	0.000	0.000	0.000
266	A	266	ASP	-1	-0.773	-0.888	20.692	0.320	0.320	0.000	0.000	0.000	0.000
267	A	267	LYS	1	0.947	0.974	22.570	-0.200	-0.200	0.000	0.000	0.000	0.000
268	A	268	GLN	0	-0.077	-0.055	24.312	-0.010	-0.010	0.000	0.000	0.000	0.000
269	A	269	LEU	0	-0.016	-0.007	21.417	0.000	0.000	0.000	0.000	0.000	0.000
270	A	270	ALA	0	-0.014	-0.003	25.048	-0.010	-0.010	0.000	0.000	0.000	0.000
271	A	271	ALA	0	-0.004	0.003	27.589	0.003	0.003	0.000	0.000	0.000	0.000
272	A	272	ALA	0	0.008	0.017	29.664	-0.009	-0.009	0.000	0.000	0.000	0.000
273	A	273	PRO	0	0.050	0.028	32.058	0.007	0.007	0.000	0.000	0.000	0.000
274	A	274	ILE	0	0.029	0.027	30.160	-0.008	-0.008	0.000	0.000	0.000	0.000
275	A	275	LYS	1	0.823	0.888	34.096	-0.102	-0.102	0.000	0.000	0.000	0.000
276	A	276	SER	0	-0.004	0.013	36.121	-0.007	-0.007	0.000	0.000	0.000	0.000
277	A	277	PRO	0	0.040	0.007	38.406	0.002	0.002	0.000	0.000	0.000	0.000
278	A	278	GLU	-1	-0.769	-0.864	37.614	0.095	0.095	0.000	0.000	0.000	0.000
279	A	279	GLY	0	0.023	0.023	35.600	0.005	0.005	0.000	0.000	0.000	0.000
280	A	280	GLN	0	-0.020	-0.041	36.350	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	281	ASP	-1	-0.802	-0.871	39.189	0.086	0.086	0.000	0.000	0.000	0.000
282	A	282	TYR	0	0.053	0.032	32.370	0.002	0.002	0.000	0.000	0.000	0.000
283	A	283	LEU	0	0.011	0.004	33.782	0.002	0.002	0.000	0.000	0.000	0.000
284	A	284	GLN	0	0.024	0.010	37.255	-0.005	-0.005	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.030	0.012	39.730	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	286	MET	0	-0.026	-0.004	32.983	0.000	0.000	0.000	0.000	0.000	0.000
287	A	287	ALA	0	0.022	0.013	37.666	0.000	0.000	0.000	0.000	0.000	0.000
288	A	288	ALA	0	-0.010	-0.007	39.441	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	289	ALA	0	0.010	-0.006	38.550	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	290	ALA	0	-0.009	-0.007	37.194	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	291	ASN	0	0.012	0.020	38.921	0.001	0.001	0.000	0.000	0.000	0.000
292	A	292	PHE	0	-0.011	0.000	42.436	-0.004	-0.004	0.000	0.000	0.000	0.000
293	A	293	ALA	0	-0.002	0.003	38.909	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.009	0.001	36.962	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	295	ALA	0	-0.029	-0.014	41.704	-0.004	-0.004	0.000	0.000	0.000	0.000
296	A	296	ASN	0	0.028	0.006	41.787	-0.008	-0.008	0.000	0.000	0.000	0.000
297	A	297	ARG	1	0.794	0.896	36.843	-0.118	-0.118	0.000	0.000	0.000	0.000
298	A	298	GLN	0	-0.045	-0.024	43.114	0.000	0.000	0.000	0.000	0.000	0.000
299	A	299	LEU	0	-0.010	-0.014	45.854	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	300	ILE	0	-0.006	0.002	43.769	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	301	ALA	0	0.012	0.002	45.100	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	302	HIS	0	-0.058	-0.022	46.891	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	303	PHE	0	0.020	-0.003	49.653	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	304	VAL	0	-0.015	-0.004	45.961	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	305	ARG	1	0.740	0.838	48.330	-0.063	-0.063	0.000	0.000	0.000	0.000
306	A	306	GLU	-1	-0.819	-0.910	51.685	0.051	0.051	0.000	0.000	0.000	0.000
307	A	307	ALA	0	-0.042	-0.026	51.438	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	308	PHE	0	0.002	-0.012	47.798	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	309	GLU	-1	-0.800	-0.889	53.431	0.046	0.046	0.000	0.000	0.000	0.000
310	A	310	LYS	1	0.850	0.949	56.640	-0.044	-0.044	0.000	0.000	0.000	0.000
311	A	311	VAL	0	-0.094	-0.065	54.493	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	312	GLY	0	0.011	-0.003	57.737	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	313	PHE	0	-0.048	-0.011	53.538	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	314	THR	0	0.029	-0.023	56.564	0.001	0.001	0.000	0.000	0.000	0.000
315	A	315	PRO	0	0.052	0.015	55.343	0.001	0.001	0.000	0.000	0.000	0.000
316	A	316	ARG	1	0.911	0.954	54.768	-0.034	-0.034	0.000	0.000	0.000	0.000
317	A	317	ASP	-1	-0.836	-0.876	55.526	0.038	0.038	0.000	0.000	0.000	0.000
318	A	318	HIS	0	-0.045	-0.046	51.252	0.002	0.002	0.000	0.000	0.000	0.000
319	A	319	GLY	0	0.052	0.035	50.422	0.002	0.002	0.000	0.000	0.000	0.000
320	A	320	LEU	0	-0.038	-0.024	46.658	0.002	0.002	0.000	0.000	0.000	0.000
321	A	321	ARG	1	0.911	0.969	46.405	-0.051	-0.051	0.000	0.000	0.000	0.000
322	A	322	VAL	0	-0.027	-0.013	41.780	0.002	0.002	0.000	0.000	0.000	0.000
323	A	323	LEU	0	0.024	0.042	37.618	0.000	0.000	0.000	0.000	0.000	0.000
324	A	324	TYR	0	0.040	-0.007	34.592	0.003	0.003	0.000	0.000	0.000	0.000
325	A	325	ASP	-1	-0.783	-0.875	37.591	0.101	0.101	0.000	0.000	0.000	0.000
326	A	326	LEU	0	-0.033	-0.006	30.897	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	327	ALA	0	-0.011	0.005	32.688	0.001	0.001	0.000	0.000	0.000	0.000
328	A	328	HIS	0	0.005	0.009	29.328	0.011	0.011	0.000	0.000	0.000	0.000
329	A	329	ASN	0	0.002	0.015	28.425	0.031	0.031	0.000	0.000	0.000	0.000
330	A	330	ASN	0	-0.023	-0.047	29.549	-0.017	-0.017	0.000	0.000	0.000	0.000
331	A	331	ALA	0	0.031	0.027	29.679	0.013	0.013	0.000	0.000	0.000	0.000
332	A	332	LYS	1	0.781	0.880	30.865	-0.141	-0.141	0.000	0.000	0.000	0.000
333	A	333	PHE	0	-0.033	-0.019	31.469	0.007	0.007	0.000	0.000	0.000	0.000
334	A	334	GLU	-1	-0.780	-0.862	29.752	0.150	0.150	0.000	0.000	0.000	0.000
335	A	335	GLU	-1	-0.870	-0.942	31.784	0.108	0.108	0.000	0.000	0.000	0.000
336	A	336	HIS	0	-0.015	-0.024	26.774	0.006	0.006	0.000	0.000	0.000	0.000
337	A	337	ARG	1	0.885	0.936	20.816	-0.215	-0.215	0.000	0.000	0.000	0.000
338	A	338	GLY	0	0.004	0.006	28.289	-0.005	-0.005	0.000	0.000	0.000	0.000
339	A	339	ARG	1	0.857	0.931	26.797	-0.139	-0.139	0.000	0.000	0.000	0.000
340	A	340	ARG	1	1.005	1.030	31.659	-0.098	-0.098	0.000	0.000	0.000	0.000
341	A	341	VAL	0	-0.028	-0.026	27.495	0.003	0.003	0.000	0.000	0.000	0.000
342	A	342	LEU	0	-0.040	-0.017	29.633	-0.006	-0.006	0.000	0.000	0.000	0.000
343	A	343	VAL	0	0.005	-0.009	25.500	0.016	0.016	0.000	0.000	0.000	0.000
344	A	344	HIS	0	-0.030	0.005	25.355	-0.021	-0.021	0.000	0.000	0.000	0.000
345	A	345	ARG	1	0.813	0.869	25.075	-0.169	-0.169	0.000	0.000	0.000	0.000
346	A	346	LYS	1	0.837	0.933	23.547	-0.319	-0.319	0.000	0.000	0.000	0.000
347	A	347	GLY	0	0.048	0.020	24.057	0.026	0.026	0.000	0.000	0.000	0.000
348	A	348	ALA	0	-0.017	-0.016	23.106	0.019	0.019	0.000	0.000	0.000	0.000
349	A	349	THR	0	-0.027	-0.022	25.055	-0.014	-0.014	0.000	0.000	0.000	0.000
350	A	350	ARG	1	0.808	0.924	26.396	-0.113	-0.113	0.000	0.000	0.000	0.000
351	A	351	ALA	0	-0.009	-0.022	26.374	-0.007	-0.007	0.000	0.000	0.000	0.000
352	A	352	PHE	0	-0.010	-0.014	27.927	0.000	0.000	0.000	0.000	0.000	0.000
353	A	353	GLY	0	0.050	0.024	29.864	-0.002	-0.002	0.000	0.000	0.000	0.000
354	A	354	PRO	0	0.002	-0.013	30.496	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	355	GLY	0	-0.020	-0.006	33.300	0.001	0.001	0.000	0.000	0.000	0.000
356	A	356	HIS	0	0.023	0.021	31.821	-0.007	-0.007	0.000	0.000	0.000	0.000
357	A	357	PRO	0	0.029	0.004	35.266	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	358	GLU	-1	-0.877	-0.942	35.857	0.104	0.104	0.000	0.000	0.000	0.000
359	A	359	VAL	0	-0.053	-0.013	34.192	0.003	0.003	0.000	0.000	0.000	0.000
360	A	360	PRO	0	0.028	0.018	37.394	-0.005	-0.005	0.000	0.000	0.000	0.000
361	A	361	GLU	-1	-0.867	-0.926	40.009	0.055	0.055	0.000	0.000	0.000	0.000
362	A	362	GLU	-1	-0.840	-0.909	41.865	0.060	0.060	0.000	0.000	0.000	0.000
363	A	363	TYR	0	-0.032	-0.042	37.186	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	364	ARG	1	0.798	0.911	36.911	-0.065	-0.065	0.000	0.000	0.000	0.000
365	A	365	ARG	1	0.968	0.978	36.398	-0.046	-0.046	0.000	0.000	0.000	0.000
366	A	366	VAL	0	0.028	0.025	34.549	0.000	0.000	0.000	0.000	0.000	0.000
367	A	367	GLY	0	-0.001	0.017	32.171	0.004	0.004	0.000	0.000	0.000	0.000
368	A	368	GLN	0	-0.067	-0.048	31.139	-0.003	-0.003	0.000	0.000	0.000	0.000
369	A	369	PRO	0	0.057	0.036	31.910	0.006	0.006	0.000	0.000	0.000	0.000
370	A	370	VAL	0	-0.031	-0.006	27.310	0.006	0.006	0.000	0.000	0.000	0.000
371	A	371	LEU	0	-0.024	-0.006	30.765	-0.004	-0.004	0.000	0.000	0.000	0.000
372	A	372	VAL	0	0.014	0.003	26.741	0.008	0.008	0.000	0.000	0.000	0.000
373	A	373	PRO	0	-0.017	0.012	29.734	-0.008	-0.008	0.000	0.000	0.000	0.000
374	A	374	GLY	0	0.052	0.030	29.760	0.013	0.013	0.000	0.000	0.000	0.000
375	A	375	ASP	-1	-0.888	-0.946	29.608	0.165	0.165	0.000	0.000	0.000	0.000
376	A	376	MET	0	-0.018	-0.012	32.292	-0.009	-0.009	0.000	0.000	0.000	0.000
377	A	377	GLY	0	0.007	0.002	35.993	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	378	ARG	1	0.809	0.902	28.739	-0.141	-0.141	0.000	0.000	0.000	0.000
379	A	379	TYR	0	-0.024	-0.017	31.372	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	380	SER	0	0.015	0.019	31.682	0.012	0.012	0.000	0.000	0.000	0.000
381	A	381	TYR	0	0.002	-0.018	29.020	-0.008	-0.008	0.000	0.000	0.000	0.000
382	A	382	VAL	0	0.007	0.021	31.361	0.005	0.005	0.000	0.000	0.000	0.000
383	A	383	LEU	0	0.001	-0.013	25.738	-0.004	-0.004	0.000	0.000	0.000	0.000
384	A	384	ALA	0	0.034	0.018	29.175	-0.004	-0.004	0.000	0.000	0.000	0.000
385	A	385	GLY	0	0.003	0.001	27.829	0.007	0.007	0.000	0.000	0.000	0.000
386	A	386	THR	0	-0.005	-0.039	24.192	-0.008	-0.008	0.000	0.000	0.000	0.000
387	A	387	GLU	-1	-0.878	-0.955	26.921	0.088	0.088	0.000	0.000	0.000	0.000
388	A	388	LYS	1	0.887	0.935	17.251	-0.152	-0.152	0.000	0.000	0.000	0.000
389	A	389	ALA	0	0.050	0.034	22.340	0.016	0.016	0.000	0.000	0.000	0.000
390	A	390	MET	0	-0.061	-0.009	23.407	0.015	0.015	0.000	0.000	0.000	0.000
391	A	391	GLU	-1	-0.941	-0.951	22.535	0.136	0.136	0.000	0.000	0.000	0.000
392	A	392	VAL	0	-0.079	-0.055	17.999	0.016	0.016	0.000	0.000	0.000	0.000
393	A	393	SER	0	-0.026	-0.018	18.812	0.028	0.028	0.000	0.000	0.000	0.000
394	A	394	PHE	0	0.003	0.005	20.920	-0.004	-0.004	0.000	0.000	0.000	0.000
395	A	395	GLY	0	0.039	0.016	24.230	-0.008	-0.008	0.000	0.000	0.000	0.000
396	A	396	SER	0	-0.040	-0.015	22.826	-0.011	-0.011	0.000	0.000	0.000	0.000
397	A	397	SER	0	0.024	-0.015	22.821	0.006	0.006	0.000	0.000	0.000	0.000
398	A	398	CYS	0	-0.006	0.004	21.880	0.009	0.009	0.000	0.000	0.000	0.000
399	A	399	HIS	0	-0.034	-0.023	23.596	-0.007	-0.007	0.000	0.000	0.000	0.000
400	A	400	GLY	0	0.047	0.043	24.842	-0.016	-0.016	0.000	0.000	0.000	0.000
401	A	401	ALA	0	0.038	0.005	24.643	0.005	0.005	0.000	0.000	0.000	0.000
402	A	402	GLY	0	-0.005	0.012	24.724	-0.005	-0.005	0.000	0.000	0.000	0.000
403	A	403	ARG	1	0.842	0.920	16.323	-0.408	-0.408	0.000	0.000	0.000	0.000
404	A	418	ASN	0	-0.027	-0.036	36.624	-0.002	-0.002	0.000	0.000	0.000	0.000
405	A	419	LEU	0	0.025	0.021	36.213	0.000	0.000	0.000	0.000	0.000	0.000
406	A	420	VAL	0	0.035	-0.002	39.080	0.001	0.001	0.000	0.000	0.000	0.000
407	A	421	LYS	1	0.934	0.968	42.054	-0.070	-0.070	0.000	0.000	0.000	0.000
408	A	422	GLU	-1	-0.800	-0.897	37.565	0.086	0.086	0.000	0.000	0.000	0.000
409	A	423	LEU	0	-0.080	-0.041	38.104	0.000	0.000	0.000	0.000	0.000	0.000
410	A	424	ALA	0	-0.014	-0.003	41.664	-0.002	-0.002	0.000	0.000	0.000	0.000
411	A	425	GLU	-1	-0.898	-0.947	42.779	0.058	0.058	0.000	0.000	0.000	0.000
412	A	426	ARG	1	0.867	0.956	35.505	-0.092	-0.092	0.000	0.000	0.000	0.000
413	A	427	GLY	0	0.008	0.009	41.982	0.000	0.000	0.000	0.000	0.000	0.000
414	A	428	ILE	0	-0.030	-0.009	39.684	0.001	0.001	0.000	0.000	0.000	0.000
415	A	429	LEU	0	-0.027	0.007	44.041	0.000	0.000	0.000	0.000	0.000	0.000
416	A	430	VAL	0	-0.007	-0.011	42.879	0.003	0.003	0.000	0.000	0.000	0.000
417	A	431	ARG	1	0.796	0.888	45.581	-0.062	-0.062	0.000	0.000	0.000	0.000
418	A	432	ALA	0	0.028	0.018	44.488	0.004	0.004	0.000	0.000	0.000	0.000
419	A	433	ALA	0	0.027	0.032	45.996	-0.003	-0.003	0.000	0.000	0.000	0.000
420	A	449	VAL	0	-0.006	-0.019	24.706	0.000	0.000	0.000	0.000	0.000	0.000
421	A	450	SER	0	-0.049	-0.033	24.518	0.010	0.010	0.000	0.000	0.000	0.000
422	A	451	LEU	0	0.095	0.037	18.951	-0.002	-0.002	0.000	0.000	0.000	0.000
423	A	452	VAL	0	-0.001	0.014	19.905	0.006	0.006	0.000	0.000	0.000	0.000
424	A	453	VAL	0	0.040	0.003	20.729	0.001	0.001	0.000	0.000	0.000	0.000
425	A	454	GLU	-1	-0.884	-0.917	18.490	0.133	0.133	0.000	0.000	0.000	0.000
426	A	455	ALA	0	0.001	-0.006	16.522	-0.008	-0.008	0.000	0.000	0.000	0.000
427	A	456	VAL	0	-0.012	-0.005	18.176	0.001	0.001	0.000	0.000	0.000	0.000
428	A	457	GLU	-1	-0.834	-0.908	20.365	0.087	0.087	0.000	0.000	0.000	0.000
429	A	458	GLY	0	0.000	0.001	18.621	-0.012	-0.012	0.000	0.000	0.000	0.000
430	A	459	ALA	0	-0.050	-0.030	16.391	-0.011	-0.011	0.000	0.000	0.000	0.000
431	A	460	GLY	0	0.007	0.012	17.709	0.002	0.002	0.000	0.000	0.000	0.000
432	A	461	ILE	0	-0.051	-0.012	18.883	-0.006	-0.006	0.000	0.000	0.000	0.000
433	A	462	GLY	0	0.077	0.027	22.262	0.008	0.008	0.000	0.000	0.000	0.000
434	A	463	LYS	1	0.833	0.945	24.922	-0.071	-0.071	0.000	0.000	0.000	0.000
435	A	464	LYS	1	0.879	0.931	26.237	-0.086	-0.086	0.000	0.000	0.000	0.000
436	A	465	VAL	0	-0.008	0.009	28.834	-0.007	-0.007	0.000	0.000	0.000	0.000
437	A	466	ALA	0	0.006	0.000	32.572	-0.007	-0.007	0.000	0.000	0.000	0.000
438	A	467	ARG	1	0.761	0.861	31.717	-0.067	-0.067	0.000	0.000	0.000	0.000
439	A	468	LEU	0	0.005	0.000	33.904	-0.006	-0.006	0.000	0.000	0.000	0.000
440	A	469	ARG	1	0.907	0.949	35.596	-0.062	-0.062	0.000	0.000	0.000	0.000
441	A	470	PRO	0	-0.005	0.015	36.875	-0.005	-0.005	0.000	0.000	0.000	0.000
442	A	471	LEU	0	-0.017	-0.002	39.874	-0.003	-0.003	0.000	0.000	0.000	0.000
443	A	472	ILE	0	-0.028	-0.018	43.560	-0.002	-0.002	0.000	0.000	0.000	0.000
444	A	473	VAL	0	0.007	0.007	40.029	0.003	0.003	0.000	0.000	0.000	0.000
445	A	474	VAL	0	0.016	0.006	42.807	-0.003	-0.003	0.000	0.000	0.000	0.000
446	A	475	LYS	1	0.924	0.948	38.901	-0.098	-0.098	0.000	0.000	0.000	0.000
447	A	476	GLY	0	-0.001	0.010	41.785	-0.004	-0.004	0.000	0.000	0.000	0.000

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