FMO DATABASE

FMODB ID: YV392

Calculation Name: 2FRX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2FRX

Chain ID: A

ChEMBL ID:

UniProt ID: P76273

Base Structure: X-ray

Registration Date: 2023-09-24

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	OptH
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	459
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8520145.396243
FMO2-HF: Nuclear repulsion	8341712.345034
FMO2-HF: Total energy	-178433.051208
FMO2-MP2: Total energy	-178956.954486

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:7:TYR)

Summations of interaction energy for fragment #1(A:7:TYR)

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.
-29.088	-22.567	21.299	-9.555	-18.265	0.006

Interaction energy analysis for fragmet #1(A:7:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.032 / q_NPA : 0.011

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	9	PRO	0	0.011	0.021	2.953	-3.781	1.954	0.552	-2.105	-4.182	0.011
4	A	10	ASP	-1	-0.870	-0.943	4.055	-0.844	-0.440	0.017	-0.058	-0.363	0.001
5	A	11	ALA	0	-0.041	-0.029	6.865	-0.257	-0.257	0.000	0.000	0.000	0.000
6	A	12	PHE	0	0.043	0.026	6.907	-0.195	-0.195	0.000	0.000	0.000	0.000
7	A	13	LEU	0	0.082	0.048	6.796	-0.041	-0.041	0.000	0.000	0.000	0.000
8	A	14	THR	0	-0.124	-0.066	9.886	0.044	0.044	0.000	0.000	0.000	0.000
9	A	15	GLN	0	-0.027	-0.025	12.043	-0.036	-0.036	0.000	0.000	0.000	0.000
10	A	16	MET	0	0.029	0.040	10.707	0.020	0.020	0.000	0.000	0.000	0.000
11	A	17	ARG	1	0.863	0.925	12.214	0.135	0.135	0.000	0.000	0.000	0.000
12	A	18	GLU	-1	-0.963	-0.986	15.309	-0.130	-0.130	0.000	0.000	0.000	0.000
13	A	19	ALA	0	0.005	0.013	16.977	0.008	0.008	0.000	0.000	0.000	0.000
14	A	20	MET	0	-0.078	-0.019	15.297	-0.039	-0.039	0.000	0.000	0.000	0.000
15	A	21	PRO	0	0.021	0.024	18.058	0.046	0.046	0.000	0.000	0.000	0.000
16	A	22	SER	0	-0.050	-0.049	20.456	0.032	0.032	0.000	0.000	0.000	0.000
17	A	23	THR	0	-0.039	-0.046	18.663	0.007	0.007	0.000	0.000	0.000	0.000
18	A	24	LEU	0	-0.008	0.006	18.397	0.027	0.027	0.000	0.000	0.000	0.000
19	A	25	SER	0	0.026	0.003	18.085	-0.029	-0.029	0.000	0.000	0.000	0.000
20	A	26	PHE	0	0.087	0.032	11.119	-0.022	-0.022	0.000	0.000	0.000	0.000
21	A	27	ASP	-1	-0.858	-0.942	13.428	-0.041	-0.041	0.000	0.000	0.000	0.000
22	A	28	ASP	-1	-0.860	-0.909	12.580	-0.142	-0.142	0.000	0.000	0.000	0.000
23	A	29	PHE	0	-0.011	-0.024	9.885	-0.025	-0.025	0.000	0.000	0.000	0.000
24	A	30	LEU	0	0.053	0.030	8.410	-0.150	-0.150	0.000	0.000	0.000	0.000
25	A	31	ALA	0	-0.018	-0.013	7.998	0.029	0.029	0.000	0.000	0.000	0.000
26	A	32	ALA	0	-0.087	-0.062	9.848	0.048	0.048	0.000	0.000	0.000	0.000
27	A	33	CYS	0	-0.030	-0.026	6.241	-0.189	-0.189	0.000	0.000	0.000	0.000
28	A	34	GLN	0	0.015	0.027	5.268	-0.596	-0.596	0.000	0.000	0.000	0.000
29	A	35	ARG	1	0.901	0.973	6.546	0.543	0.543	0.000	0.000	0.000	0.000
30	A	36	PRO	0	0.033	0.020	9.811	-0.199	-0.199	0.000	0.000	0.000	0.000
31	A	37	LEU	0	-0.018	0.000	11.087	0.042	0.042	0.000	0.000	0.000	0.000
32	A	38	ARG	1	0.926	0.978	13.590	0.291	0.291	0.000	0.000	0.000	0.000
33	A	39	ARG	1	0.920	0.960	17.322	0.106	0.106	0.000	0.000	0.000	0.000
34	A	40	SER	0	-0.017	-0.038	19.718	0.015	0.015	0.000	0.000	0.000	0.000
35	A	41	ILE	0	-0.049	-0.024	21.743	-0.010	-0.010	0.000	0.000	0.000	0.000
36	A	42	ARG	1	0.956	0.995	25.177	0.211	0.211	0.000	0.000	0.000	0.000
37	A	43	VAL	0	0.048	0.035	27.734	0.003	0.003	0.000	0.000	0.000	0.000
38	A	44	ASN	0	-0.056	-0.043	31.475	-0.013	-0.013	0.000	0.000	0.000	0.000
39	A	45	THR	0	0.057	0.004	33.510	0.007	0.007	0.000	0.000	0.000	0.000
40	A	46	LEU	0	-0.062	-0.010	35.849	0.005	0.005	0.000	0.000	0.000	0.000
41	A	47	LYS	1	0.836	0.940	36.742	0.115	0.115	0.000	0.000	0.000	0.000
42	A	48	ILE	0	0.013	0.018	36.267	0.008	0.008	0.000	0.000	0.000	0.000
43	A	49	SER	0	0.036	0.032	37.555	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	50	VAL	0	0.072	0.019	33.799	0.002	0.002	0.000	0.000	0.000	0.000
45	A	51	ALA	0	0.004	-0.003	36.265	0.003	0.003	0.000	0.000	0.000	0.000
46	A	52	ASP	-1	-0.852	-0.918	38.792	-0.073	-0.073	0.000	0.000	0.000	0.000
47	A	53	PHE	0	-0.007	-0.001	31.165	0.002	0.002	0.000	0.000	0.000	0.000
48	A	54	LEU	0	-0.029	-0.023	32.771	0.003	0.003	0.000	0.000	0.000	0.000
49	A	55	GLN	0	-0.008	0.005	35.992	0.005	0.005	0.000	0.000	0.000	0.000
50	A	56	LEU	0	-0.044	-0.026	37.293	0.005	0.005	0.000	0.000	0.000	0.000
51	A	57	THR	0	-0.029	-0.031	33.393	0.002	0.002	0.000	0.000	0.000	0.000
52	A	58	ALA	0	-0.012	0.014	34.566	0.002	0.002	0.000	0.000	0.000	0.000
53	A	59	PRO	0	-0.045	-0.030	35.996	0.005	0.005	0.000	0.000	0.000	0.000
54	A	60	TYR	0	-0.097	-0.039	32.022	0.009	0.009	0.000	0.000	0.000	0.000
55	A	61	GLY	0	-0.018	0.012	32.080	0.003	0.003	0.000	0.000	0.000	0.000
56	A	62	TRP	0	-0.021	-0.015	27.910	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	63	THR	0	-0.022	-0.012	26.702	0.004	0.004	0.000	0.000	0.000	0.000
58	A	64	LEU	0	-0.003	-0.006	26.700	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	65	THR	0	-0.060	-0.020	24.356	0.006	0.006	0.000	0.000	0.000	0.000
60	A	66	PRO	0	0.054	0.030	26.050	-0.014	-0.014	0.000	0.000	0.000	0.000
61	A	67	ILE	0	0.007	0.000	23.351	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	68	PRO	0	-0.019	-0.005	24.587	0.008	0.008	0.000	0.000	0.000	0.000
63	A	69	TRP	0	-0.018	-0.008	20.810	0.010	0.010	0.000	0.000	0.000	0.000
64	A	70	CYS	0	-0.066	-0.044	27.140	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	71	GLU	-1	-0.859	-0.904	29.013	-0.156	-0.156	0.000	0.000	0.000	0.000
66	A	72	GLU	-1	-0.949	-0.977	31.052	-0.150	-0.150	0.000	0.000	0.000	0.000
67	A	73	GLY	0	-0.028	-0.030	26.956	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	74	PHE	0	0.020	0.001	26.267	0.012	0.012	0.000	0.000	0.000	0.000
69	A	75	TRP	0	-0.018	-0.008	18.964	0.011	0.011	0.000	0.000	0.000	0.000
70	A	85	PRO	0	0.037	-0.011	24.674	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	86	LEU	0	0.023	-0.002	22.336	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	87	GLY	0	0.042	0.034	25.233	0.000	0.000	0.000	0.000	0.000	0.000
73	A	88	SER	0	-0.088	-0.054	26.793	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	89	THR	0	0.048	0.045	29.568	0.014	0.014	0.000	0.000	0.000	0.000
75	A	90	ALA	0	0.067	0.031	31.483	-0.009	-0.009	0.000	0.000	0.000	0.000
76	A	91	GLU	-1	-0.745	-0.896	32.771	-0.085	-0.085	0.000	0.000	0.000	0.000
77	A	92	HIS	0	-0.086	-0.028	26.542	-0.011	-0.011	0.000	0.000	0.000	0.000
78	A	93	LEU	0	-0.045	-0.042	31.111	-0.009	-0.009	0.000	0.000	0.000	0.000
79	A	94	SER	0	-0.021	0.007	33.508	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	95	GLY	0	-0.017	-0.001	32.808	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	96	LEU	0	0.019	0.008	33.708	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	97	PHE	0	0.000	-0.008	26.493	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	98	TYR	0	-0.043	-0.028	23.891	-0.009	-0.009	0.000	0.000	0.000	0.000
84	A	99	ILE	0	-0.028	-0.013	21.320	0.002	0.002	0.000	0.000	0.000	0.000
85	A	100	GLN	0	-0.038	-0.017	21.282	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	101	GLU	-1	-0.875	-0.911	15.754	-0.629	-0.629	0.000	0.000	0.000	0.000
87	A	102	ALA	0	0.050	0.017	19.367	0.008	0.008	0.000	0.000	0.000	0.000
88	A	103	SER	0	0.046	0.011	17.202	0.048	0.048	0.000	0.000	0.000	0.000
89	A	104	SER	0	0.031	0.010	19.414	0.022	0.022	0.000	0.000	0.000	0.000
90	A	105	MET	0	-0.101	-0.031	21.448	0.034	0.034	0.000	0.000	0.000	0.000
91	A	106	LEU	0	0.040	0.025	21.249	0.027	0.027	0.000	0.000	0.000	0.000
92	A	107	PRO	0	0.021	0.009	22.579	0.027	0.027	0.000	0.000	0.000	0.000
93	A	108	VAL	0	-0.004	-0.007	25.627	0.022	0.022	0.000	0.000	0.000	0.000
94	A	109	ALA	0	-0.002	0.007	27.669	0.021	0.021	0.000	0.000	0.000	0.000
95	A	110	ALA	0	0.026	0.010	27.968	0.018	0.018	0.000	0.000	0.000	0.000
96	A	111	LEU	0	-0.065	-0.019	29.849	0.016	0.016	0.000	0.000	0.000	0.000
97	A	112	PHE	0	-0.045	-0.036	31.853	0.011	0.011	0.000	0.000	0.000	0.000
98	A	113	ALA	0	-0.002	0.012	32.387	0.011	0.011	0.000	0.000	0.000	0.000
99	A	114	ASP	-1	-0.885	-0.956	34.319	-0.162	-0.162	0.000	0.000	0.000	0.000
100	A	115	GLY	0	-0.022	-0.009	37.765	0.005	0.005	0.000	0.000	0.000	0.000
101	A	116	ASN	0	-0.047	0.003	35.800	0.013	0.013	0.000	0.000	0.000	0.000
102	A	117	ALA	0	-0.003	-0.014	38.007	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	118	PRO	0	-0.017	0.009	36.403	0.007	0.007	0.000	0.000	0.000	0.000
104	A	119	GLN	0	-0.015	-0.029	39.614	0.005	0.005	0.000	0.000	0.000	0.000
105	A	120	ARG	1	0.824	0.912	39.435	0.143	0.143	0.000	0.000	0.000	0.000
106	A	121	VAL	0	0.043	0.025	33.484	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	122	MET	0	-0.038	-0.008	31.607	0.004	0.004	0.000	0.000	0.000	0.000
108	A	123	ASP	-1	-0.811	-0.910	27.593	-0.324	-0.324	0.000	0.000	0.000	0.000
109	A	124	VAL	0	-0.005	-0.016	26.699	0.006	0.006	0.000	0.000	0.000	0.000
110	A	125	ALA	0	0.022	0.005	22.945	0.004	0.004	0.000	0.000	0.000	0.000
111	A	126	ALA	0	0.047	0.038	24.490	-0.013	-0.013	0.000	0.000	0.000	0.000
112	A	127	ALA	0	-0.094	-0.011	23.666	0.009	0.009	0.000	0.000	0.000	0.000
113	A	128	PRO	0	-0.017	-0.040	21.006	-0.030	-0.030	0.000	0.000	0.000	0.000
114	A	129	GLY	0	0.068	0.006	24.065	0.031	0.031	0.000	0.000	0.000	0.000
115	A	130	SER	0	-0.013	-0.005	22.869	0.008	0.008	0.000	0.000	0.000	0.000
116	A	131	LYS	1	0.907	0.939	21.951	0.466	0.466	0.000	0.000	0.000	0.000
117	A	132	THR	0	0.000	-0.009	26.648	0.020	0.020	0.000	0.000	0.000	0.000
118	A	133	THR	0	-0.029	-0.020	28.403	0.020	0.020	0.000	0.000	0.000	0.000
119	A	134	GLN	0	0.024	0.002	26.952	0.001	0.001	0.000	0.000	0.000	0.000
120	A	135	ILE	0	0.015	0.003	29.346	0.013	0.013	0.000	0.000	0.000	0.000
121	A	136	SER	0	-0.020	-0.010	32.458	0.015	0.015	0.000	0.000	0.000	0.000
122	A	137	ALA	0	0.044	-0.002	33.688	0.009	0.009	0.000	0.000	0.000	0.000
123	A	138	ARG	1	0.955	0.990	32.988	0.183	0.183	0.000	0.000	0.000	0.000
124	A	139	MET	0	-0.095	-0.027	35.833	0.002	0.002	0.000	0.000	0.000	0.000
125	A	140	ASN	0	-0.034	-0.025	38.358	0.013	0.013	0.000	0.000	0.000	0.000
126	A	141	ASN	0	0.058	0.019	38.889	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	142	GLH	0	-0.039	-0.036	40.157	0.003	0.003	0.000	0.000	0.000	0.000
128	A	143	GLY	0	0.003	0.012	40.801	-0.008	-0.008	0.000	0.000	0.000	0.000
129	A	144	ALA	0	-0.091	-0.064	39.972	0.004	0.004	0.000	0.000	0.000	0.000
130	A	145	ILE	0	0.044	0.030	33.380	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	146	LEU	0	-0.037	-0.020	33.105	0.008	0.008	0.000	0.000	0.000	0.000
132	A	147	ALA	0	0.015	0.010	30.638	-0.013	-0.013	0.000	0.000	0.000	0.000
133	A	148	ASN	0	-0.030	-0.001	28.231	0.030	0.030	0.000	0.000	0.000	0.000
134	A	149	GLU	-1	-0.817	-0.936	23.266	-0.417	-0.417	0.000	0.000	0.000	0.000
135	A	150	PHE	0	-0.004	0.012	23.128	0.018	0.018	0.000	0.000	0.000	0.000
136	A	151	SER	0	0.015	0.005	22.871	0.023	0.023	0.000	0.000	0.000	0.000
137	A	152	ALA	0	0.119	0.038	24.937	0.008	0.008	0.000	0.000	0.000	0.000
138	A	153	SER	0	-0.062	-0.045	23.618	0.009	0.009	0.000	0.000	0.000	0.000
139	A	154	ARG	1	0.998	0.993	20.763	0.451	0.451	0.000	0.000	0.000	0.000
140	A	155	VAL	0	0.075	0.048	25.184	0.005	0.005	0.000	0.000	0.000	0.000
141	A	156	LYS	1	0.906	0.954	27.231	0.216	0.216	0.000	0.000	0.000	0.000
142	A	157	VAL	0	-0.028	0.007	24.308	0.011	0.011	0.000	0.000	0.000	0.000
143	A	158	LEU	0	0.037	0.031	27.605	0.009	0.009	0.000	0.000	0.000	0.000
144	A	159	HIS	0	-0.023	-0.011	28.676	0.006	0.006	0.000	0.000	0.000	0.000
145	A	160	ALA	0	0.031	0.023	29.971	0.010	0.010	0.000	0.000	0.000	0.000
146	A	161	ASN	0	-0.061	-0.059	26.817	0.004	0.004	0.000	0.000	0.000	0.000
147	A	162	ILE	0	0.037	0.021	30.029	0.005	0.005	0.000	0.000	0.000	0.000
148	A	163	SER	0	-0.033	-0.017	32.813	0.011	0.011	0.000	0.000	0.000	0.000
149	A	164	ARG	1	0.891	0.960	28.028	0.180	0.180	0.000	0.000	0.000	0.000
150	A	165	CYS	0	-0.027	-0.015	31.573	0.004	0.004	0.000	0.000	0.000	0.000
151	A	166	GLY	0	-0.007	0.012	34.484	0.005	0.005	0.000	0.000	0.000	0.000
152	A	167	ILE	0	-0.028	-0.002	33.166	0.001	0.001	0.000	0.000	0.000	0.000
153	A	168	SER	0	-0.022	-0.019	37.277	0.000	0.000	0.000	0.000	0.000	0.000
154	A	169	ASN	0	-0.009	0.023	37.530	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	170	VAL	0	0.066	0.025	33.793	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	171	ALA	0	-0.052	-0.018	36.718	0.010	0.010	0.000	0.000	0.000	0.000
157	A	172	LEU	0	0.000	0.001	32.481	-0.010	-0.010	0.000	0.000	0.000	0.000
158	A	173	THR	0	-0.001	-0.033	32.192	0.014	0.014	0.000	0.000	0.000	0.000
159	A	174	HIS	0	-0.013	-0.009	29.092	-0.014	-0.014	0.000	0.000	0.000	0.000
160	A	175	PHE	0	-0.038	-0.021	30.180	0.016	0.016	0.000	0.000	0.000	0.000
161	A	176	ASP	-1	-0.830	-0.910	27.057	-0.266	-0.266	0.000	0.000	0.000	0.000
162	A	177	GLY	0	-0.014	0.001	27.311	-0.008	-0.008	0.000	0.000	0.000	0.000
163	A	178	ARG	1	0.963	0.958	24.807	0.340	0.340	0.000	0.000	0.000	0.000
164	A	179	VAL	0	-0.039	0.020	29.267	0.017	0.017	0.000	0.000	0.000	0.000
165	A	180	PHE	0	0.024	0.005	30.462	0.016	0.016	0.000	0.000	0.000	0.000
166	A	181	GLY	0	0.040	0.014	33.277	0.013	0.013	0.000	0.000	0.000	0.000
167	A	182	ALA	0	-0.048	-0.025	35.046	0.011	0.011	0.000	0.000	0.000	0.000
168	A	183	ALA	0	-0.080	-0.032	36.751	0.011	0.011	0.000	0.000	0.000	0.000
169	A	184	VAL	0	-0.069	-0.057	36.746	0.011	0.011	0.000	0.000	0.000	0.000
170	A	185	PRO	0	0.023	0.006	39.165	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	186	GLU	-1	-0.866	-0.878	39.184	-0.143	-0.143	0.000	0.000	0.000	0.000
172	A	187	MET	0	-0.097	-0.045	39.617	0.009	0.009	0.000	0.000	0.000	0.000
173	A	188	PHE	0	-0.005	-0.017	36.471	0.005	0.005	0.000	0.000	0.000	0.000
174	A	189	ASP	-1	-0.835	-0.913	38.789	-0.152	-0.152	0.000	0.000	0.000	0.000
175	A	190	ALA	0	0.033	0.017	34.740	0.000	0.000	0.000	0.000	0.000	0.000
176	A	191	ILE	0	-0.033	-0.010	30.430	0.001	0.001	0.000	0.000	0.000	0.000
177	A	192	LEU	0	0.013	0.008	25.542	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	193	LEU	0	-0.007	-0.003	24.513	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	194	ASP	-1	-0.808	-0.886	20.811	-0.571	-0.571	0.000	0.000	0.000	0.000
180	A	195	ALA	0	-0.012	0.002	20.723	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	196	PRO	0	-0.030	-0.023	17.841	-0.058	-0.058	0.000	0.000	0.000	0.000
182	A	197	CYS	0	-0.070	0.036	15.175	0.004	0.004	0.000	0.000	0.000	0.000
183	A	198	SER	0	0.006	-0.017	10.363	-0.067	-0.067	0.000	0.000	0.000	0.000
184	A	199	GLY	0	-0.038	-0.045	9.949	-0.296	-0.296	0.000	0.000	0.000	0.000
185	A	200	GLU	-1	-0.770	-0.900	9.071	-1.602	-1.602	0.000	0.000	0.000	0.000
186	A	201	GLY	0	-0.025	-0.009	8.979	-0.147	-0.147	0.000	0.000	0.000	0.000
187	A	202	VAL	0	-0.038	-0.039	10.232	0.136	0.136	0.000	0.000	0.000	0.000
188	A	203	VAL	0	0.060	0.020	4.425	0.017	0.138	-0.001	-0.015	-0.105	0.000
189	A	204	ARG	1	0.783	0.903	6.079	0.710	0.710	0.000	0.000	0.000	0.000
190	A	205	LYS	1	0.823	0.922	8.443	0.911	0.911	0.000	0.000	0.000	0.000
191	A	206	ASP	-1	-0.849	-0.939	7.399	-1.491	-1.491	0.000	0.000	0.000	0.000
192	A	207	PRO	0	0.018	0.003	3.963	-0.853	-0.601	0.000	-0.087	-0.165	0.000
193	A	208	ASP	-1	-0.910	-0.954	2.041	-10.404	-8.211	4.175	-2.862	-3.507	-0.036
194	A	209	ALA	0	-0.036	-0.004	4.250	-0.073	0.122	-0.001	-0.031	-0.163	0.000
195	A	210	LEU	0	0.020	0.005	2.592	-0.724	0.377	0.456	-0.336	-1.221	0.000
196	A	211	LYS	1	0.841	0.914	1.801	-7.996	-10.257	16.124	-6.046	-7.817	0.036
197	A	212	ASN	0	-0.061	0.001	2.835	-0.732	-2.093	-0.022	1.990	-0.607	-0.006
198	A	213	TRP	0	0.024	0.008	4.736	0.768	0.910	-0.001	-0.005	-0.135	0.000
199	A	214	SER	0	0.025	-0.006	5.870	-0.050	-0.050	0.000	0.000	0.000	0.000
200	A	215	PRO	0	0.045	0.018	8.609	0.061	0.061	0.000	0.000	0.000	0.000
201	A	216	GLU	-1	-0.948	-0.970	11.989	-0.516	-0.516	0.000	0.000	0.000	0.000
202	A	217	SER	0	0.002	-0.007	10.416	0.083	0.083	0.000	0.000	0.000	0.000
203	A	218	ASN	0	0.082	0.034	11.339	-0.012	-0.012	0.000	0.000	0.000	0.000
204	A	219	GLN	0	0.017	0.015	13.907	0.051	0.051	0.000	0.000	0.000	0.000
205	A	220	GLU	-1	-1.018	-1.004	16.107	-0.483	-0.483	0.000	0.000	0.000	0.000
206	A	221	ILE	0	0.013	0.019	13.021	0.057	0.057	0.000	0.000	0.000	0.000
207	A	222	ALA	0	0.079	0.020	17.125	0.050	0.050	0.000	0.000	0.000	0.000
208	A	223	ALA	0	-0.091	-0.094	19.401	0.057	0.057	0.000	0.000	0.000	0.000
209	A	224	THR	0	0.021	0.000	19.953	0.050	0.050	0.000	0.000	0.000	0.000
210	A	225	GLN	0	0.000	-0.009	17.967	0.034	0.034	0.000	0.000	0.000	0.000
211	A	226	ARG	1	0.917	1.038	22.319	0.394	0.394	0.000	0.000	0.000	0.000
212	A	227	GLU	-1	-0.894	-0.939	25.304	-0.292	-0.292	0.000	0.000	0.000	0.000
213	A	228	LEU	0	-0.041	-0.029	22.834	0.023	0.023	0.000	0.000	0.000	0.000
214	A	229	ILE	0	0.026	0.014	26.206	0.025	0.025	0.000	0.000	0.000	0.000
215	A	230	ASP	-1	-0.890	-0.912	27.957	-0.202	-0.202	0.000	0.000	0.000	0.000
216	A	231	SER	0	0.002	-0.046	30.040	0.023	0.023	0.000	0.000	0.000	0.000
217	A	232	ALA	0	0.014	-0.007	29.710	0.016	0.016	0.000	0.000	0.000	0.000
218	A	233	PHE	0	-0.002	-0.004	31.622	0.017	0.017	0.000	0.000	0.000	0.000
219	A	234	HIS	1	0.839	0.911	33.736	0.205	0.205	0.000	0.000	0.000	0.000
220	A	235	ALA	0	-0.037	-0.014	34.785	0.012	0.012	0.000	0.000	0.000	0.000
221	A	236	LEU	0	-0.030	0.006	34.728	0.004	0.004	0.000	0.000	0.000	0.000
222	A	237	ARG	1	0.915	0.950	37.238	0.149	0.149	0.000	0.000	0.000	0.000
223	A	238	PRO	0	0.017	-0.005	40.165	-0.006	-0.006	0.000	0.000	0.000	0.000
224	A	239	GLY	0	-0.001	-0.011	41.546	0.006	0.006	0.000	0.000	0.000	0.000
225	A	240	GLY	0	-0.045	-0.013	38.805	0.001	0.001	0.000	0.000	0.000	0.000
226	A	241	THR	0	0.018	-0.003	33.608	0.002	0.002	0.000	0.000	0.000	0.000
227	A	242	LEU	0	-0.024	-0.016	29.550	0.001	0.001	0.000	0.000	0.000	0.000
228	A	243	VAL	0	-0.019	-0.023	26.566	0.001	0.001	0.000	0.000	0.000	0.000
229	A	244	TYR	0	-0.036	-0.020	20.651	0.007	0.007	0.000	0.000	0.000	0.000
230	A	245	SER	0	-0.021	-0.028	21.829	0.021	0.021	0.000	0.000	0.000	0.000
231	A	246	THR	0	0.006	-0.029	17.571	-0.029	-0.029	0.000	0.000	0.000	0.000
232	A	247	CYS	0	0.019	0.003	14.106	0.041	0.041	0.000	0.000	0.000	0.000
233	A	248	THR	0	-0.024	-0.018	13.229	-0.193	-0.193	0.000	0.000	0.000	0.000
234	A	249	LEU	0	0.020	0.004	11.540	0.128	0.128	0.000	0.000	0.000	0.000
235	A	250	ASN	0	-0.009	0.028	13.212	0.220	0.220	0.000	0.000	0.000	0.000
236	A	251	GLN	0	0.064	0.014	16.030	0.041	0.041	0.000	0.000	0.000	0.000
237	A	252	GLU	-1	-0.885	-0.934	15.429	-0.591	-0.591	0.000	0.000	0.000	0.000
238	A	253	GLU	-1	-0.661	-0.849	14.449	-0.967	-0.967	0.000	0.000	0.000	0.000
239	A	254	ASN	0	-0.043	0.024	17.579	0.030	0.030	0.000	0.000	0.000	0.000
240	A	255	GLU	-1	-0.709	-0.851	21.002	-0.409	-0.409	0.000	0.000	0.000	0.000
241	A	256	ALA	0	-0.046	-0.014	21.851	0.038	0.038	0.000	0.000	0.000	0.000
242	A	257	VAL	0	-0.032	-0.005	21.399	0.030	0.030	0.000	0.000	0.000	0.000
243	A	258	CYS	0	-0.031	-0.022	24.366	0.032	0.032	0.000	0.000	0.000	0.000
244	A	259	LEU	0	0.009	-0.015	26.800	0.025	0.025	0.000	0.000	0.000	0.000
245	A	260	TRP	0	0.062	0.051	26.949	0.012	0.012	0.000	0.000	0.000	0.000
246	A	261	LEU	0	0.001	0.001	28.698	0.020	0.020	0.000	0.000	0.000	0.000
247	A	262	LYS	1	0.886	0.949	30.622	0.199	0.199	0.000	0.000	0.000	0.000
248	A	263	GLU	-1	-0.905	-0.969	30.418	-0.209	-0.209	0.000	0.000	0.000	0.000
249	A	264	THR	0	-0.104	-0.040	31.738	0.011	0.011	0.000	0.000	0.000	0.000
250	A	265	TYR	0	-0.086	-0.063	33.237	0.018	0.018	0.000	0.000	0.000	0.000
251	A	266	PRO	0	0.039	0.037	36.938	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	267	ASP	-1	-0.917	-0.966	37.990	-0.132	-0.132	0.000	0.000	0.000	0.000
253	A	268	ALA	0	-0.076	-0.043	38.378	0.005	0.005	0.000	0.000	0.000	0.000
254	A	269	VAL	0	0.015	0.022	33.201	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	270	GLU	-1	-0.889	-0.921	36.575	-0.148	-0.148	0.000	0.000	0.000	0.000
256	A	271	PHE	0	0.023	0.005	30.530	-0.008	-0.008	0.000	0.000	0.000	0.000
257	A	272	LEU	0	0.012	-0.002	32.748	0.013	0.013	0.000	0.000	0.000	0.000
258	A	273	PRO	0	0.029	0.027	31.446	-0.012	-0.012	0.000	0.000	0.000	0.000
259	A	274	LEU	0	-0.008	-0.012	26.975	0.009	0.009	0.000	0.000	0.000	0.000
260	A	275	GLY	0	0.006	0.002	29.717	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	276	ASP	-1	-0.916	-0.951	30.726	-0.145	-0.145	0.000	0.000	0.000	0.000
262	A	277	LEU	0	-0.074	-0.024	27.264	0.003	0.003	0.000	0.000	0.000	0.000
263	A	278	PHE	0	0.030	0.006	24.537	0.000	0.000	0.000	0.000	0.000	0.000
264	A	279	PRO	0	0.033	0.011	30.214	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	280	GLY	0	0.023	0.003	27.281	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	281	ALA	0	-0.013	0.026	26.246	-0.014	-0.014	0.000	0.000	0.000	0.000
267	A	282	ASN	0	0.054	0.003	26.275	-0.019	-0.019	0.000	0.000	0.000	0.000
268	A	283	LYS	1	0.883	0.952	23.579	0.162	0.162	0.000	0.000	0.000	0.000
269	A	284	ALA	0	0.027	0.006	21.991	-0.012	-0.012	0.000	0.000	0.000	0.000
270	A	285	LEU	0	-0.053	0.003	23.237	-0.023	-0.023	0.000	0.000	0.000	0.000
271	A	286	THR	0	0.011	0.004	23.766	0.003	0.003	0.000	0.000	0.000	0.000
272	A	287	GLU	-1	-0.925	-0.965	26.398	-0.172	-0.172	0.000	0.000	0.000	0.000
273	A	288	GLU	-1	-0.876	-0.939	27.150	-0.271	-0.271	0.000	0.000	0.000	0.000
274	A	289	GLY	0	-0.064	-0.043	29.082	0.011	0.011	0.000	0.000	0.000	0.000
275	A	290	PHE	0	0.030	0.000	24.959	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	291	LEU	0	-0.023	0.005	23.387	0.013	0.013	0.000	0.000	0.000	0.000
277	A	292	HIS	1	0.775	0.863	16.946	0.506	0.506	0.000	0.000	0.000	0.000
278	A	293	VAL	0	-0.016	-0.009	17.876	0.017	0.017	0.000	0.000	0.000	0.000
279	A	294	PHE	0	0.118	0.047	13.735	-0.086	-0.086	0.000	0.000	0.000	0.000
280	A	295	PRO	0	0.016	0.013	10.805	0.078	0.078	0.000	0.000	0.000	0.000
281	A	296	GLN	0	-0.054	-0.031	13.790	0.028	0.028	0.000	0.000	0.000	0.000
282	A	297	ILE	0	-0.065	0.016	15.231	0.062	0.062	0.000	0.000	0.000	0.000
283	A	298	TYR	0	-0.017	-0.043	18.389	0.037	0.037	0.000	0.000	0.000	0.000
284	A	299	ASP	-1	-0.940	-0.960	16.164	-0.228	-0.228	0.000	0.000	0.000	0.000
285	A	300	CYS	0	-0.077	-0.075	15.176	0.040	0.040	0.000	0.000	0.000	0.000
286	A	301	GLU	-1	-0.764	-0.877	12.756	-0.598	-0.598	0.000	0.000	0.000	0.000
287	A	302	GLY	0	-0.014	0.012	12.639	0.071	0.071	0.000	0.000	0.000	0.000
288	A	303	PHE	0	0.004	-0.036	13.660	-0.056	-0.056	0.000	0.000	0.000	0.000
289	A	304	PHE	0	-0.016	0.016	16.980	0.045	0.045	0.000	0.000	0.000	0.000
290	A	305	VAL	0	-0.001	-0.010	20.019	0.003	0.003	0.000	0.000	0.000	0.000
291	A	306	ALA	0	0.056	0.031	23.655	0.023	0.023	0.000	0.000	0.000	0.000
292	A	307	ARG	1	0.837	0.915	26.773	0.204	0.204	0.000	0.000	0.000	0.000
293	A	308	LEU	0	-0.024	0.000	29.416	0.011	0.011	0.000	0.000	0.000	0.000
294	A	309	ARG	1	0.893	0.922	33.202	0.153	0.153	0.000	0.000	0.000	0.000
295	A	310	LYS	1	0.854	0.964	36.767	0.175	0.175	0.000	0.000	0.000	0.000
296	A	311	THR	0	-0.045	-0.022	38.538	0.006	0.006	0.000	0.000	0.000	0.000
297	A	312	GLN	0	-0.018	-0.012	41.451	0.014	0.014	0.000	0.000	0.000	0.000
298	A	313	ALA	0	0.012	0.010	41.668	-0.007	-0.007	0.000	0.000	0.000	0.000
299	A	314	ILE	0	-0.018	-0.006	37.298	0.001	0.001	0.000	0.000	0.000	0.000
300	A	315	PRO	0	0.012	0.002	40.246	0.003	0.003	0.000	0.000	0.000	0.000
301	A	316	ALA	0	0.007	0.012	40.892	-0.006	-0.006	0.000	0.000	0.000	0.000
302	A	317	LEU	0	0.005	-0.001	36.019	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	318	PRO	0	0.015	0.002	39.328	0.006	0.006	0.000	0.000	0.000	0.000
304	A	319	ALA	0	0.026	0.009	38.125	0.004	0.004	0.000	0.000	0.000	0.000
305	A	320	PRO	0	-0.002	0.011	39.325	-0.007	-0.007	0.000	0.000	0.000	0.000
306	A	321	LYS	1	0.944	0.953	39.551	0.130	0.130	0.000	0.000	0.000	0.000
307	A	322	TYR	0	0.012	0.000	34.298	0.011	0.011	0.000	0.000	0.000	0.000
308	A	323	LYS	1	0.942	0.975	40.614	0.107	0.107	0.000	0.000	0.000	0.000
309	A	324	VAL	0	0.026	0.014	40.358	0.003	0.003	0.000	0.000	0.000	0.000
310	A	325	GLY	0	-0.032	-0.010	43.309	0.000	0.000	0.000	0.000	0.000	0.000
311	A	326	ASN	0	0.024	-0.005	46.365	-0.003	-0.003	0.000	0.000	0.000	0.000
312	A	327	PHE	0	0.033	0.035	43.814	-0.004	-0.004	0.000	0.000	0.000	0.000
313	A	328	PRO	0	-0.062	-0.024	44.711	0.005	0.005	0.000	0.000	0.000	0.000
314	A	329	PHE	0	0.041	0.009	43.582	0.001	0.001	0.000	0.000	0.000	0.000
315	A	330	SER	0	0.026	0.009	49.174	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	331	PRO	0	-0.039	0.009	52.341	0.000	0.000	0.000	0.000	0.000	0.000
317	A	332	VAL	0	0.021	0.003	53.145	0.003	0.003	0.000	0.000	0.000	0.000
318	A	333	LYS	1	0.932	0.958	55.476	0.060	0.060	0.000	0.000	0.000	0.000
319	A	334	ASP	-1	-0.869	-0.947	59.065	-0.063	-0.063	0.000	0.000	0.000	0.000
320	A	335	ARG	1	0.918	0.962	60.608	0.047	0.047	0.000	0.000	0.000	0.000
321	A	336	GLU	-1	-0.893	-0.960	57.656	-0.064	-0.064	0.000	0.000	0.000	0.000
322	A	337	ALA	0	0.062	0.013	56.230	0.000	0.000	0.000	0.000	0.000	0.000
323	A	338	GLY	0	0.014	0.018	57.009	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	339	GLN	0	-0.033	-0.038	58.978	0.001	0.001	0.000	0.000	0.000	0.000
325	A	340	ILE	0	0.005	0.014	53.563	0.001	0.001	0.000	0.000	0.000	0.000
326	A	341	ARG	1	0.911	0.981	51.841	0.076	0.076	0.000	0.000	0.000	0.000
327	A	342	GLN	0	-0.041	-0.018	55.591	0.000	0.000	0.000	0.000	0.000	0.000
328	A	343	ALA	0	0.027	0.011	56.706	0.001	0.001	0.000	0.000	0.000	0.000
329	A	344	ALA	0	-0.012	-0.014	51.783	0.000	0.000	0.000	0.000	0.000	0.000
330	A	345	THR	0	0.005	0.020	53.265	0.000	0.000	0.000	0.000	0.000	0.000
331	A	346	GLY	0	-0.052	-0.021	54.853	0.001	0.001	0.000	0.000	0.000	0.000
332	A	347	VAL	0	-0.066	-0.040	51.205	0.002	0.002	0.000	0.000	0.000	0.000
333	A	348	GLY	0	0.020	0.016	51.129	0.000	0.000	0.000	0.000	0.000	0.000
334	A	349	LEU	0	-0.043	-0.007	47.061	-0.004	-0.004	0.000	0.000	0.000	0.000
335	A	350	ASN	0	-0.007	-0.020	48.894	0.002	0.002	0.000	0.000	0.000	0.000
336	A	351	TRP	0	0.006	-0.015	47.727	-0.003	-0.003	0.000	0.000	0.000	0.000
337	A	352	ASP	-1	-0.725	-0.828	46.505	-0.094	-0.094	0.000	0.000	0.000	0.000
338	A	353	GLU	-1	-0.973	-1.002	49.150	-0.083	-0.083	0.000	0.000	0.000	0.000
339	A	354	ASN	0	-0.045	-0.011	43.381	0.000	0.000	0.000	0.000	0.000	0.000
340	A	355	LEU	0	-0.041	-0.008	43.855	-0.004	-0.004	0.000	0.000	0.000	0.000
341	A	356	ARG	1	0.971	0.968	47.806	0.088	0.088	0.000	0.000	0.000	0.000
342	A	357	LEU	0	0.015	0.018	49.030	-0.003	-0.003	0.000	0.000	0.000	0.000
343	A	358	TRP	0	-0.008	0.000	48.482	0.003	0.003	0.000	0.000	0.000	0.000
344	A	359	GLN	0	0.019	0.006	50.431	0.000	0.000	0.000	0.000	0.000	0.000
345	A	360	ARG	1	0.879	0.954	43.367	0.098	0.098	0.000	0.000	0.000	0.000
346	A	361	ASP	-1	-0.863	-0.941	49.999	-0.072	-0.072	0.000	0.000	0.000	0.000
347	A	362	LYS	1	0.825	0.920	51.722	0.067	0.067	0.000	0.000	0.000	0.000
348	A	363	GLU	-1	-0.844	-0.899	45.427	-0.094	-0.094	0.000	0.000	0.000	0.000
349	A	364	LEU	0	0.010	0.007	49.058	0.001	0.001	0.000	0.000	0.000	0.000
350	A	365	TRP	0	-0.006	0.002	41.015	-0.002	-0.002	0.000	0.000	0.000	0.000
351	A	366	LEU	0	0.007	0.021	45.658	0.004	0.004	0.000	0.000	0.000	0.000
352	A	367	PHE	0	-0.011	-0.010	44.026	-0.006	-0.006	0.000	0.000	0.000	0.000
353	A	368	PRO	0	0.072	0.035	41.307	0.005	0.005	0.000	0.000	0.000	0.000
354	A	369	VAL	0	0.080	0.025	44.587	-0.003	-0.003	0.000	0.000	0.000	0.000
355	A	370	GLY	0	-0.020	-0.003	43.571	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	371	ILE	0	0.016	-0.002	39.053	-0.005	-0.005	0.000	0.000	0.000	0.000
357	A	372	GLU	-1	-0.820	-0.917	43.016	-0.104	-0.104	0.000	0.000	0.000	0.000
358	A	373	ALA	0	-0.076	-0.037	44.996	0.001	0.001	0.000	0.000	0.000	0.000
359	A	374	LEU	0	0.016	0.000	39.209	-0.002	-0.002	0.000	0.000	0.000	0.000
360	A	375	ILE	0	-0.003	0.017	42.838	-0.003	-0.003	0.000	0.000	0.000	0.000
361	A	376	GLY	0	-0.014	0.001	43.909	0.004	0.004	0.000	0.000	0.000	0.000
362	A	377	LYS	1	0.847	0.916	41.619	0.129	0.129	0.000	0.000	0.000	0.000
363	A	378	VAL	0	0.015	0.015	37.159	-0.007	-0.007	0.000	0.000	0.000	0.000
364	A	379	ARG	1	0.919	0.966	37.968	0.134	0.134	0.000	0.000	0.000	0.000
365	A	380	PHE	0	0.023	0.008	37.338	-0.009	-0.009	0.000	0.000	0.000	0.000
366	A	381	SER	0	-0.047	-0.027	33.823	0.009	0.009	0.000	0.000	0.000	0.000
367	A	382	ARG	1	0.866	0.917	36.007	0.146	0.146	0.000	0.000	0.000	0.000
368	A	383	LEU	0	-0.039	-0.010	38.173	-0.007	-0.007	0.000	0.000	0.000	0.000
369	A	384	GLY	0	0.023	0.029	39.898	0.008	0.008	0.000	0.000	0.000	0.000
370	A	385	ILE	0	-0.002	-0.006	39.966	-0.005	-0.005	0.000	0.000	0.000	0.000
371	A	386	LYS	1	0.856	0.952	42.118	0.096	0.096	0.000	0.000	0.000	0.000
372	A	387	LEU	0	0.036	0.012	44.222	0.001	0.001	0.000	0.000	0.000	0.000
373	A	388	ALA	0	-0.020	-0.025	46.965	0.003	0.003	0.000	0.000	0.000	0.000
374	A	389	GLU	-1	-0.906	-0.951	48.185	-0.076	-0.076	0.000	0.000	0.000	0.000
375	A	390	THR	0	-0.008	-0.027	50.489	0.003	0.003	0.000	0.000	0.000	0.000
376	A	391	HIS	0	-0.009	-0.020	54.084	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	392	ASN	0	-0.041	-0.027	55.982	0.004	0.004	0.000	0.000	0.000	0.000
378	A	393	LYS	1	0.957	0.971	59.222	0.040	0.040	0.000	0.000	0.000	0.000
379	A	394	GLY	0	0.004	0.017	57.616	0.000	0.000	0.000	0.000	0.000	0.000
380	A	395	TYR	0	0.071	0.017	52.784	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	396	ARG	1	0.861	0.946	49.440	0.063	0.063	0.000	0.000	0.000	0.000
382	A	397	TRP	0	0.101	0.047	48.421	-0.005	-0.005	0.000	0.000	0.000	0.000
383	A	398	GLN	0	-0.069	-0.033	43.479	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	399	HIS	0	0.121	0.046	37.795	0.004	0.004	0.000	0.000	0.000	0.000
385	A	400	GLU	-1	-0.777	-0.893	38.797	-0.121	-0.121	0.000	0.000	0.000	0.000
386	A	401	ALA	0	0.006	0.006	40.518	-0.003	-0.003	0.000	0.000	0.000	0.000
387	A	402	VAL	0	-0.027	-0.002	43.506	0.001	0.001	0.000	0.000	0.000	0.000
388	A	403	ILE	0	-0.016	-0.011	37.548	0.001	0.001	0.000	0.000	0.000	0.000
389	A	404	ALA	0	0.004	-0.014	40.446	-0.002	-0.002	0.000	0.000	0.000	0.000
390	A	405	LEU	0	-0.072	-0.031	41.649	0.000	0.000	0.000	0.000	0.000	0.000
391	A	406	ALA	0	-0.001	0.003	44.910	0.004	0.004	0.000	0.000	0.000	0.000
392	A	407	SER	0	0.004	0.017	45.569	-0.003	-0.003	0.000	0.000	0.000	0.000
393	A	408	PRO	0	-0.049	-0.021	44.885	0.004	0.004	0.000	0.000	0.000	0.000
394	A	409	ASP	-1	-0.855	-0.948	47.774	-0.066	-0.066	0.000	0.000	0.000	0.000
395	A	410	ASN	0	0.065	0.053	50.338	0.002	0.002	0.000	0.000	0.000	0.000
396	A	411	MET	0	-0.057	-0.035	53.093	0.002	0.002	0.000	0.000	0.000	0.000
397	A	412	ASN	0	-0.095	-0.065	54.333	0.001	0.001	0.000	0.000	0.000	0.000
398	A	413	ALA	0	0.023	0.031	49.938	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	414	PHE	0	-0.030	-0.035	49.819	0.004	0.004	0.000	0.000	0.000	0.000
400	A	415	GLU	-1	-0.768	-0.855	44.799	-0.060	-0.060	0.000	0.000	0.000	0.000
401	A	416	LEU	0	-0.031	0.001	43.861	0.003	0.003	0.000	0.000	0.000	0.000
402	A	417	THR	0	0.018	0.002	45.812	0.000	0.000	0.000	0.000	0.000	0.000
403	A	418	PRO	0	0.046	0.006	41.620	-0.002	-0.002	0.000	0.000	0.000	0.000
404	A	419	GLN	0	0.017	0.011	41.796	-0.002	-0.002	0.000	0.000	0.000	0.000
405	A	420	GLU	-1	-0.873	-0.955	43.279	-0.036	-0.036	0.000	0.000	0.000	0.000
406	A	421	ALA	0	-0.009	-0.008	40.636	-0.002	-0.002	0.000	0.000	0.000	0.000
407	A	422	GLU	-1	-0.945	-0.975	38.264	-0.036	-0.036	0.000	0.000	0.000	0.000
408	A	423	GLU	-1	-0.864	-0.935	39.668	-0.032	-0.032	0.000	0.000	0.000	0.000
409	A	424	TRP	0	0.053	0.026	40.479	0.000	0.000	0.000	0.000	0.000	0.000
410	A	425	TYR	0	0.047	0.007	36.413	-0.005	-0.005	0.000	0.000	0.000	0.000
411	A	426	ARG	1	0.834	0.917	34.975	0.034	0.034	0.000	0.000	0.000	0.000
412	A	427	GLY	0	-0.055	-0.055	38.804	0.002	0.002	0.000	0.000	0.000	0.000
413	A	428	ARG	1	0.834	0.917	40.675	0.033	0.033	0.000	0.000	0.000	0.000
414	A	429	ASP	-1	-0.844	-0.922	44.486	-0.042	-0.042	0.000	0.000	0.000	0.000
415	A	430	VAL	0	0.011	0.005	46.159	0.002	0.002	0.000	0.000	0.000	0.000
416	A	431	TYR	0	-0.023	-0.014	48.885	0.001	0.001	0.000	0.000	0.000	0.000
417	A	432	PRO	0	0.019	0.035	52.119	0.001	0.001	0.000	0.000	0.000	0.000
418	A	433	GLN	0	-0.008	-0.020	53.197	0.002	0.002	0.000	0.000	0.000	0.000
419	A	434	ALA	0	-0.033	-0.007	54.779	0.001	0.001	0.000	0.000	0.000	0.000
420	A	435	ALA	0	-0.018	-0.001	55.425	0.001	0.001	0.000	0.000	0.000	0.000
421	A	436	PRO	0	-0.001	-0.001	53.837	0.001	0.001	0.000	0.000	0.000	0.000
422	A	437	VAL	0	0.012	0.011	57.152	0.001	0.001	0.000	0.000	0.000	0.000
423	A	438	ALA	0	0.009	0.011	55.953	0.000	0.000	0.000	0.000	0.000	0.000
424	A	439	ASP	-1	-0.934	-0.998	57.429	-0.039	-0.039	0.000	0.000	0.000	0.000
425	A	440	ASP	-1	-0.886	-0.943	52.672	-0.053	-0.053	0.000	0.000	0.000	0.000
426	A	441	VAL	0	0.006	0.006	50.741	0.000	0.000	0.000	0.000	0.000	0.000
427	A	442	LEU	0	0.024	0.018	46.768	-0.002	-0.002	0.000	0.000	0.000	0.000
428	A	443	VAL	0	-0.010	-0.008	45.846	0.002	0.002	0.000	0.000	0.000	0.000
429	A	444	THR	0	-0.008	-0.007	44.349	-0.004	-0.004	0.000	0.000	0.000	0.000
430	A	445	PHE	0	-0.010	-0.020	38.754	0.004	0.004	0.000	0.000	0.000	0.000
431	A	446	GLN	0	-0.034	-0.028	37.180	-0.004	-0.004	0.000	0.000	0.000	0.000
432	A	447	HIS	0	-0.004	-0.013	42.410	-0.005	-0.005	0.000	0.000	0.000	0.000
433	A	448	GLN	0	0.018	0.011	39.336	-0.006	-0.006	0.000	0.000	0.000	0.000
434	A	449	PRO	0	-0.010	-0.004	41.769	0.004	0.004	0.000	0.000	0.000	0.000
435	A	450	ILE	0	-0.014	-0.008	40.020	-0.005	-0.005	0.000	0.000	0.000	0.000
436	A	451	GLY	0	-0.025	-0.006	41.419	-0.002	-0.002	0.000	0.000	0.000	0.000
437	A	452	LEU	0	-0.003	0.007	43.870	0.002	0.002	0.000	0.000	0.000	0.000
438	A	453	ALA	0	0.014	0.036	47.465	0.000	0.000	0.000	0.000	0.000	0.000
439	A	454	LYS	1	0.910	0.957	49.501	0.052	0.052	0.000	0.000	0.000	0.000
440	A	455	ARG	1	0.959	0.977	52.843	0.036	0.036	0.000	0.000	0.000	0.000
441	A	456	ILE	0	-0.099	-0.054	53.982	0.001	0.001	0.000	0.000	0.000	0.000
442	A	457	GLY	0	0.016	0.009	57.058	0.001	0.001	0.000	0.000	0.000	0.000
443	A	458	SER	0	0.027	-0.002	57.247	0.000	0.000	0.000	0.000	0.000	0.000
444	A	459	ARG	1	0.883	0.935	52.319	0.034	0.034	0.000	0.000	0.000	0.000
445	A	460	LEU	0	0.059	0.052	49.771	-0.001	-0.001	0.000	0.000	0.000	0.000
446	A	461	LYS	1	0.879	0.943	49.132	0.045	0.045	0.000	0.000	0.000	0.000
447	A	462	ASN	0	-0.005	0.005	42.137	-0.005	-0.005	0.000	0.000	0.000	0.000
448	A	463	SER	0	-0.142	-0.093	45.109	0.000	0.000	0.000	0.000	0.000	0.000
449	A	464	TYR	0	-0.011	0.023	34.694	-0.007	-0.007	0.000	0.000	0.000	0.000
450	A	465	PRO	0	0.013	0.004	38.165	0.004	0.004	0.000	0.000	0.000	0.000
451	A	466	ARG	1	1.012	0.977	37.961	0.063	0.063	0.000	0.000	0.000	0.000
452	A	467	GLU	-1	-1.014	-1.001	34.378	-0.116	-0.116	0.000	0.000	0.000	0.000
453	A	468	LEU	0	-0.015	-0.009	32.046	-0.009	-0.009	0.000	0.000	0.000	0.000
454	A	469	VAL	0	-0.066	0.000	34.426	0.001	0.001	0.000	0.000	0.000	0.000
455	A	470	ARG	1	0.870	0.955	28.865	0.097	0.097	0.000	0.000	0.000	0.000
456	A	471	ASP	-1	-0.849	-0.943	30.419	-0.067	-0.067	0.000	0.000	0.000	0.000
457	A	472	GLY	0	-0.036	-0.022	31.410	0.009	0.009	0.000	0.000	0.000	0.000
458	A	473	LYN	0	-0.004	0.027	28.439	0.006	0.006	0.000	0.000	0.000	0.000
459	A	474	LEU	0	0.028	0.017	32.015	-0.010	-0.010	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:TYR)