FMO DATABASE

FMODB ID: Q1M9Y

Calculation Name: 2RDY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2RDY

Chain ID: A

ChEMBL ID:

UniProt ID: Q9KEL0

Base Structure: X-ray

Registration Date: 2023-03-14

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

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	789
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-21930345.742197
FMO2-HF: Nuclear repulsion	21618784.381724
FMO2-HF: Total energy	-311561.360474
FMO2-MP2: Total energy	-312471.594951

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:3:LEU)

Summations of interaction energy for fragment #1(A:3:LEU)

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.
-18.423	-9.191	12.283	-6.191	-15.327	-0.035

Interaction energy analysis for fragmet #1(A:3:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.030 / q_NPA : -0.017

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	5	ILE	0	-0.018	0.017	3.770	-1.984	0.785	-0.051	-1.383	-1.336	0.002
4	A	6	GLN	0	-0.056	-0.052	6.998	0.134	0.134	0.000	0.000	0.000	0.000
5	A	7	PHE	0	0.007	-0.011	9.466	-0.017	-0.017	0.000	0.000	0.000	0.000
6	A	8	ASP	-1	-0.817	-0.882	13.019	0.485	0.485	0.000	0.000	0.000	0.000
7	A	9	PHE	0	-0.010	-0.019	15.844	-0.058	-0.058	0.000	0.000	0.000	0.000
8	A	10	PRO	0	-0.037	0.003	17.051	0.016	0.016	0.000	0.000	0.000	0.000
9	A	11	ALA	0	-0.013	-0.004	17.651	-0.001	-0.001	0.000	0.000	0.000	0.000
10	A	12	SER	0	-0.073	-0.046	19.253	-0.022	-0.022	0.000	0.000	0.000	0.000
11	A	13	PHE	0	-0.045	-0.020	20.913	-0.020	-0.020	0.000	0.000	0.000	0.000
12	A	14	TRP	0	0.079	0.040	19.032	0.018	0.018	0.000	0.000	0.000	0.000
13	A	15	THR	0	-0.076	-0.065	17.595	0.010	0.010	0.000	0.000	0.000	0.000
14	A	16	GLU	-1	-0.836	-0.931	15.962	0.244	0.244	0.000	0.000	0.000	0.000
15	A	17	ALA	0	-0.045	-0.005	15.453	0.042	0.042	0.000	0.000	0.000	0.000
16	A	18	LEU	0	0.004	-0.007	10.401	0.000	0.000	0.000	0.000	0.000	0.000
17	A	19	PRO	0	0.024	0.044	11.243	-0.019	-0.019	0.000	0.000	0.000	0.000
18	A	20	ILE	0	0.002	0.026	11.839	-0.020	-0.020	0.000	0.000	0.000	0.000
19	A	21	GLY	0	0.046	0.000	13.937	0.013	0.013	0.000	0.000	0.000	0.000
20	A	22	ASN	0	-0.056	-0.026	15.374	-0.016	-0.016	0.000	0.000	0.000	0.000
21	A	23	GLY	0	-0.003	-0.003	17.806	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	24	ASN	0	-0.038	-0.036	19.199	0.005	0.005	0.000	0.000	0.000	0.000
23	A	25	LEU	0	-0.067	-0.012	21.366	0.010	0.010	0.000	0.000	0.000	0.000
24	A	26	GLY	0	0.048	0.012	18.528	-0.009	-0.009	0.000	0.000	0.000	0.000
25	A	27	ALA	0	-0.032	-0.036	17.680	0.006	0.006	0.000	0.000	0.000	0.000
26	A	28	MET	0	-0.011	0.020	14.865	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	29	VAL	0	-0.016	-0.019	15.591	0.002	0.002	0.000	0.000	0.000	0.000
28	A	30	PHE	0	0.010	0.005	16.542	0.027	0.027	0.000	0.000	0.000	0.000
29	A	31	GLY	0	0.055	0.032	17.968	0.030	0.030	0.000	0.000	0.000	0.000
30	A	32	LYS	1	0.867	0.943	18.905	-0.113	-0.113	0.000	0.000	0.000	0.000
31	A	33	VAL	0	0.030	0.022	22.365	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	34	GLU	-1	-0.900	-0.949	24.084	0.105	0.105	0.000	0.000	0.000	0.000
33	A	35	LYS	1	0.874	0.947	27.463	-0.088	-0.088	0.000	0.000	0.000	0.000
34	A	36	GLU	-1	-0.746	-0.856	20.376	0.164	0.164	0.000	0.000	0.000	0.000
35	A	37	ARG	1	0.726	0.825	23.136	-0.093	-0.093	0.000	0.000	0.000	0.000
36	A	38	ILE	0	-0.005	-0.001	19.924	0.011	0.011	0.000	0.000	0.000	0.000
37	A	39	ALA	0	0.062	0.035	21.371	-0.011	-0.011	0.000	0.000	0.000	0.000
38	A	40	LEU	0	-0.053	-0.029	21.272	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	41	ASN	0	-0.015	-0.023	21.716	0.006	0.006	0.000	0.000	0.000	0.000
40	A	42	GLU	-1	-0.788	-0.874	23.395	-0.023	-0.023	0.000	0.000	0.000	0.000
41	A	43	ASP	-1	-0.727	-0.865	22.882	-0.039	-0.039	0.000	0.000	0.000	0.000
42	A	44	THR	0	-0.040	-0.030	24.806	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	45	LEU	0	-0.030	-0.027	27.980	0.001	0.001	0.000	0.000	0.000	0.000
44	A	46	TRP	0	0.022	0.014	26.691	0.003	0.003	0.000	0.000	0.000	0.000
45	A	47	SER	0	0.002	-0.009	31.627	0.001	0.001	0.000	0.000	0.000	0.000
46	A	48	GLY	0	-0.034	-0.022	35.000	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	49	TYR	0	0.009	-0.022	38.071	0.000	0.000	0.000	0.000	0.000	0.000
48	A	50	PRO	0	-0.007	-0.011	38.394	0.000	0.000	0.000	0.000	0.000	0.000
49	A	51	LYS	1	0.827	0.939	39.651	0.010	0.010	0.000	0.000	0.000	0.000
50	A	52	ASP	-1	-0.928	-0.959	41.930	-0.018	-0.018	0.000	0.000	0.000	0.000
51	A	53	TRP	0	0.010	-0.010	37.892	0.002	0.002	0.000	0.000	0.000	0.000
52	A	54	ASN	0	-0.002	0.014	42.796	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	55	ASN	0	0.010	-0.018	44.756	0.002	0.002	0.000	0.000	0.000	0.000
54	A	56	PRO	0	0.031	0.005	47.490	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	57	LYS	1	0.829	0.918	50.593	0.012	0.012	0.000	0.000	0.000	0.000
56	A	58	ALA	0	0.007	0.010	47.187	0.000	0.000	0.000	0.000	0.000	0.000
57	A	59	LYS	1	0.920	0.965	49.221	0.020	0.020	0.000	0.000	0.000	0.000
58	A	60	GLU	-1	-0.951	-0.969	50.973	-0.017	-0.017	0.000	0.000	0.000	0.000
59	A	61	VAL	0	-0.034	-0.019	50.587	0.000	0.000	0.000	0.000	0.000	0.000
60	A	62	LEU	0	0.017	0.029	47.883	0.000	0.000	0.000	0.000	0.000	0.000
61	A	63	PRO	0	-0.010	-0.012	51.129	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	64	LYS	1	0.994	1.011	54.114	0.014	0.014	0.000	0.000	0.000	0.000
63	A	65	VAL	0	0.016	-0.011	48.583	0.000	0.000	0.000	0.000	0.000	0.000
64	A	66	ARG	1	0.890	0.946	47.253	0.027	0.027	0.000	0.000	0.000	0.000
65	A	67	GLU	-1	-0.933	-0.960	51.805	-0.016	-0.016	0.000	0.000	0.000	0.000
66	A	68	LEU	0	-0.075	-0.039	52.911	0.000	0.000	0.000	0.000	0.000	0.000
67	A	69	ILE	0	0.014	0.011	47.404	0.000	0.000	0.000	0.000	0.000	0.000
68	A	70	ALA	0	0.002	0.024	51.476	0.000	0.000	0.000	0.000	0.000	0.000
69	A	71	GLN	0	-0.053	-0.028	53.773	0.001	0.001	0.000	0.000	0.000	0.000
70	A	72	GLU	-1	-0.845	-0.892	51.989	-0.018	-0.018	0.000	0.000	0.000	0.000
71	A	73	LYS	1	0.813	0.917	53.403	0.014	0.014	0.000	0.000	0.000	0.000
72	A	74	TYR	0	-0.003	-0.065	48.568	0.000	0.000	0.000	0.000	0.000	0.000
73	A	75	GLU	-1	-0.788	-0.858	49.492	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	76	GLU	-1	-0.939	-0.990	50.994	-0.011	-0.011	0.000	0.000	0.000	0.000
75	A	77	ALA	0	0.006	0.006	49.534	0.000	0.000	0.000	0.000	0.000	0.000
76	A	78	ASP	-1	-0.760	-0.880	45.848	-0.016	-0.016	0.000	0.000	0.000	0.000
77	A	79	GLN	0	-0.040	-0.014	47.522	0.000	0.000	0.000	0.000	0.000	0.000
78	A	80	LEU	0	0.019	0.008	49.929	0.000	0.000	0.000	0.000	0.000	0.000
79	A	81	SER	0	-0.026	-0.037	45.554	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	82	ARG	1	0.864	0.925	44.171	0.008	0.008	0.000	0.000	0.000	0.000
81	A	83	ASP	-1	-0.807	-0.887	47.101	-0.011	-0.011	0.000	0.000	0.000	0.000
82	A	84	MET	0	-0.111	-0.059	45.669	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	85	MET	0	-0.094	0.000	42.519	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	86	GLY	0	0.074	0.039	42.120	0.000	0.000	0.000	0.000	0.000	0.000
85	A	87	PRO	0	-0.013	0.021	40.312	0.002	0.002	0.000	0.000	0.000	0.000
86	A	88	TYR	0	0.017	-0.017	36.804	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	89	THR	0	0.017	0.022	33.182	0.000	0.000	0.000	0.000	0.000	0.000
88	A	90	GLN	0	-0.062	-0.019	34.580	0.005	0.005	0.000	0.000	0.000	0.000
89	A	91	SER	0	0.028	0.003	31.205	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	92	TYR	0	-0.063	-0.027	22.752	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	93	LEU	0	-0.018	-0.025	28.493	0.005	0.005	0.000	0.000	0.000	0.000
92	A	94	PRO	0	-0.035	0.016	26.392	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	95	PHE	0	0.021	-0.008	26.444	0.000	0.000	0.000	0.000	0.000	0.000
94	A	96	GLY	0	0.006	0.018	26.835	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	97	ASP	-1	-0.821	-0.887	25.267	0.070	0.070	0.000	0.000	0.000	0.000
96	A	98	LEU	0	-0.011	0.003	23.673	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	99	ASN	0	-0.031	-0.018	25.393	0.015	0.015	0.000	0.000	0.000	0.000
98	A	100	ILE	0	0.024	0.003	23.801	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	101	PHE	0	-0.027	-0.028	27.461	0.009	0.009	0.000	0.000	0.000	0.000
100	A	102	MET	0	0.019	0.004	25.673	-0.009	-0.009	0.000	0.000	0.000	0.000
101	A	103	ASP	-1	-0.909	-0.969	29.168	0.091	0.091	0.000	0.000	0.000	0.000
102	A	104	HIS	0	-0.022	-0.005	26.116	0.001	0.001	0.000	0.000	0.000	0.000
103	A	105	GLY	0	0.012	0.024	30.688	0.005	0.005	0.000	0.000	0.000	0.000
104	A	106	GLN	0	0.059	0.011	27.938	0.006	0.006	0.000	0.000	0.000	0.000
105	A	107	VAL	0	-0.039	-0.015	27.027	0.013	0.013	0.000	0.000	0.000	0.000
106	A	108	VAL	0	-0.011	-0.004	22.723	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	109	ALA	0	-0.067	-0.035	24.709	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	110	PRO	0	-0.013	-0.027	23.240	0.011	0.011	0.000	0.000	0.000	0.000
109	A	111	HIS	0	0.003	-0.001	18.261	0.012	0.012	0.000	0.000	0.000	0.000
110	A	112	TYR	0	-0.037	-0.025	16.806	0.014	0.014	0.000	0.000	0.000	0.000
111	A	113	HIS	0	-0.011	-0.021	10.106	-0.069	-0.069	0.000	0.000	0.000	0.000
112	A	114	ARG	1	0.803	0.894	13.546	-0.410	-0.410	0.000	0.000	0.000	0.000
113	A	115	GLU	-1	-0.779	-0.862	8.147	1.150	1.150	0.000	0.000	0.000	0.000
114	A	116	LEU	0	0.040	0.021	7.219	-0.118	-0.118	0.000	0.000	0.000	0.000
115	A	117	ASP	-1	-0.770	-0.853	4.566	-0.917	-0.785	-0.001	-0.027	-0.104	0.000
116	A	118	LEU	0	0.036	0.007	2.487	-1.460	-0.017	1.159	-0.616	-1.986	0.001
117	A	119	SER	0	-0.074	-0.034	3.814	-0.154	0.322	0.003	-0.079	-0.400	0.000
118	A	120	THR	0	-0.044	-0.041	5.030	0.248	0.336	-0.001	-0.003	-0.084	0.000
119	A	121	GLY	0	0.018	0.008	7.439	0.108	0.108	0.000	0.000	0.000	0.000
120	A	122	ILE	0	-0.085	-0.040	9.145	0.070	0.070	0.000	0.000	0.000	0.000
121	A	123	VAL	0	0.005	0.006	9.786	0.024	0.024	0.000	0.000	0.000	0.000
122	A	124	THR	0	0.010	0.004	10.687	-0.052	-0.052	0.000	0.000	0.000	0.000
123	A	125	VAL	0	-0.054	-0.029	13.042	0.061	0.061	0.000	0.000	0.000	0.000
124	A	126	THR	0	0.003	-0.005	15.162	-0.023	-0.023	0.000	0.000	0.000	0.000
125	A	127	TYR	0	0.011	-0.001	17.515	0.024	0.024	0.000	0.000	0.000	0.000
126	A	128	THR	0	0.012	0.003	20.670	-0.021	-0.021	0.000	0.000	0.000	0.000
127	A	129	ILE	0	0.044	0.034	23.828	0.003	0.003	0.000	0.000	0.000	0.000
128	A	130	GLY	0	-0.001	0.008	27.425	-0.008	-0.008	0.000	0.000	0.000	0.000
129	A	131	GLY	0	-0.040	-0.026	27.872	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	132	VAL	0	-0.049	-0.017	26.793	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	133	GLN	0	-0.023	-0.013	19.429	0.009	0.009	0.000	0.000	0.000	0.000
132	A	134	TYR	0	-0.007	-0.023	22.411	-0.018	-0.018	0.000	0.000	0.000	0.000
133	A	135	THR	0	-0.005	-0.001	17.514	0.020	0.020	0.000	0.000	0.000	0.000
134	A	136	ARG	1	0.815	0.884	17.497	-0.200	-0.200	0.000	0.000	0.000	0.000
135	A	137	GLU	-1	-0.819	-0.864	14.843	0.132	0.132	0.000	0.000	0.000	0.000
136	A	138	LEU	0	-0.038	-0.027	15.060	-0.020	-0.020	0.000	0.000	0.000	0.000
137	A	139	PHE	0	0.060	0.029	14.080	-0.007	-0.007	0.000	0.000	0.000	0.000
138	A	140	VAL	0	-0.005	0.010	15.491	0.010	0.010	0.000	0.000	0.000	0.000
139	A	141	THR	0	0.027	0.031	16.623	-0.024	-0.024	0.000	0.000	0.000	0.000
140	A	142	TYR	0	0.016	0.005	17.952	0.007	0.007	0.000	0.000	0.000	0.000
141	A	143	PRO	0	-0.049	-0.016	18.692	0.009	0.009	0.000	0.000	0.000	0.000
142	A	144	ASP	-1	-0.841	-0.892	21.505	-0.045	-0.045	0.000	0.000	0.000	0.000
143	A	145	ARG	1	0.815	0.905	22.705	0.050	0.050	0.000	0.000	0.000	0.000
144	A	146	ALA	0	0.035	0.011	21.908	0.007	0.007	0.000	0.000	0.000	0.000
145	A	147	ILE	0	0.013	0.018	19.563	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	148	VAL	0	-0.040	-0.027	19.262	0.004	0.004	0.000	0.000	0.000	0.000
147	A	149	VAL	0	0.025	0.008	19.218	0.008	0.008	0.000	0.000	0.000	0.000
148	A	150	ARG	1	0.784	0.872	19.097	-0.070	-0.070	0.000	0.000	0.000	0.000
149	A	151	LEU	0	-0.004	-0.008	20.099	0.020	0.020	0.000	0.000	0.000	0.000
150	A	152	THR	0	-0.029	-0.027	20.965	-0.014	-0.014	0.000	0.000	0.000	0.000
151	A	153	ALA	0	0.069	0.038	23.311	0.015	0.015	0.000	0.000	0.000	0.000
152	A	154	SER	0	-0.001	0.001	24.219	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	155	LYS	1	0.879	0.959	25.850	-0.098	-0.098	0.000	0.000	0.000	0.000
154	A	156	GLU	-1	-0.929	-0.980	29.634	0.063	0.063	0.000	0.000	0.000	0.000
155	A	157	GLY	0	0.001	-0.004	31.890	0.000	0.000	0.000	0.000	0.000	0.000
156	A	158	PHE	0	-0.054	-0.034	29.990	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	159	LEU	0	0.028	0.038	26.078	0.009	0.009	0.000	0.000	0.000	0.000
158	A	160	SER	0	-0.010	-0.005	29.504	-0.011	-0.011	0.000	0.000	0.000	0.000
159	A	161	PHE	0	0.008	0.005	27.945	0.006	0.006	0.000	0.000	0.000	0.000
160	A	162	ARG	1	0.848	0.929	31.057	-0.062	-0.062	0.000	0.000	0.000	0.000
161	A	163	ALA	0	0.002	0.007	28.883	0.006	0.006	0.000	0.000	0.000	0.000
162	A	164	LYS	1	0.812	0.920	30.331	-0.048	-0.048	0.000	0.000	0.000	0.000
163	A	165	LEU	0	-0.031	-0.001	28.556	0.004	0.004	0.000	0.000	0.000	0.000
164	A	166	ASP	-1	-0.876	-0.940	30.370	0.043	0.043	0.000	0.000	0.000	0.000
165	A	167	SER	0	-0.032	-0.054	30.486	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	168	LEU	0	0.035	0.035	30.105	0.000	0.000	0.000	0.000	0.000	0.000
167	A	169	LEU	0	-0.003	0.010	31.570	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	170	ARG	1	0.912	0.957	34.840	-0.012	-0.012	0.000	0.000	0.000	0.000
169	A	171	HIS	0	-0.054	-0.032	35.428	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	172	VAL	0	-0.004	0.009	38.148	0.002	0.002	0.000	0.000	0.000	0.000
171	A	173	SER	0	0.017	0.005	37.204	0.000	0.000	0.000	0.000	0.000	0.000
172	A	174	SER	0	-0.034	-0.017	38.089	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	175	VAL	0	0.024	0.017	38.202	0.000	0.000	0.000	0.000	0.000	0.000
174	A	176	GLY	0	-0.001	0.005	38.651	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	177	ALA	0	-0.033	-0.023	39.110	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	178	GLU	-1	-0.879	-0.951	36.792	0.011	0.011	0.000	0.000	0.000	0.000
177	A	179	HIS	0	0.003	0.010	33.932	0.001	0.001	0.000	0.000	0.000	0.000
178	A	180	TYR	0	0.023	0.010	33.291	0.001	0.001	0.000	0.000	0.000	0.000
179	A	181	THR	0	-0.068	-0.040	33.398	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	182	ILE	0	0.048	0.025	31.303	0.002	0.002	0.000	0.000	0.000	0.000
181	A	183	SER	0	-0.051	-0.019	34.580	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	184	GLY	0	0.068	0.028	36.553	0.003	0.003	0.000	0.000	0.000	0.000
183	A	185	THR	0	-0.009	0.003	37.735	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	186	ALA	0	0.004	0.009	34.862	0.002	0.002	0.000	0.000	0.000	0.000
185	A	187	PRO	0	-0.014	-0.009	35.511	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	188	GLU	-1	-0.809	-0.923	37.941	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	189	HIS	0	-0.019	-0.011	39.038	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	190	VAL	0	-0.001	0.004	33.957	0.003	0.003	0.000	0.000	0.000	0.000
189	A	191	SER	0	-0.044	-0.047	36.599	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	192	PRO	0	0.051	0.029	33.969	0.003	0.003	0.000	0.000	0.000	0.000
191	A	193	SER	0	0.004	0.008	31.104	0.000	0.000	0.000	0.000	0.000	0.000
192	A	194	TYR	0	0.014	0.008	32.709	0.002	0.002	0.000	0.000	0.000	0.000
193	A	195	TYR	0	-0.089	-0.064	35.465	0.000	0.000	0.000	0.000	0.000	0.000
194	A	196	ASP	-1	-0.916	-0.956	38.718	0.017	0.017	0.000	0.000	0.000	0.000
195	A	197	GLU	-1	-0.758	-0.820	40.705	0.001	0.001	0.000	0.000	0.000	0.000
196	A	198	GLU	-1	-0.936	-0.983	42.699	0.010	0.010	0.000	0.000	0.000	0.000
197	A	199	ASN	0	-0.039	-0.018	43.950	0.000	0.000	0.000	0.000	0.000	0.000
198	A	200	PRO	0	0.089	0.047	38.863	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	201	VAL	0	-0.008	0.008	36.943	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	202	ARG	1	0.772	0.869	39.627	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	203	TYR	0	0.031	0.008	36.992	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	204	GLY	0	0.075	0.058	42.472	0.000	0.000	0.000	0.000	0.000	0.000
203	A	205	HIS	0	-0.044	-0.025	45.143	0.001	0.001	0.000	0.000	0.000	0.000
204	A	206	PRO	0	0.012	-0.023	45.731	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	207	ASP	-1	-0.908	-0.952	46.802	0.001	0.001	0.000	0.000	0.000	0.000
206	A	208	MET	0	-0.088	-0.049	48.586	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	209	SER	0	-0.069	-0.018	42.658	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	210	GLN	0	0.012	0.000	43.011	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	211	GLY	0	-0.017	0.017	39.275	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	212	MET	0	-0.013	0.015	32.817	0.000	0.000	0.000	0.000	0.000	0.000
211	A	213	THR	0	-0.022	-0.013	37.274	0.002	0.002	0.000	0.000	0.000	0.000
212	A	214	PHE	0	0.005	-0.008	32.322	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	215	HIS	0	0.014	0.002	32.668	0.001	0.001	0.000	0.000	0.000	0.000
214	A	216	GLY	0	0.083	0.048	30.267	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	217	ARG	1	0.745	0.861	30.108	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	218	LEU	0	0.034	0.017	27.543	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	219	ALA	0	-0.008	-0.010	29.219	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	220	ALA	0	0.014	-0.003	28.908	0.004	0.004	0.000	0.000	0.000	0.000
219	A	221	VAL	0	0.018	0.016	28.524	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	222	ASN	0	-0.038	-0.026	28.725	0.002	0.002	0.000	0.000	0.000	0.000
221	A	223	GLU	-1	-0.814	-0.869	26.876	0.047	0.047	0.000	0.000	0.000	0.000
222	A	224	GLY	0	0.075	0.023	30.689	0.007	0.007	0.000	0.000	0.000	0.000
223	A	225	GLY	0	0.035	0.025	33.506	0.001	0.001	0.000	0.000	0.000	0.000
224	A	226	SER	0	-0.104	-0.051	35.627	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	227	LEU	0	0.038	0.018	33.046	0.004	0.004	0.000	0.000	0.000	0.000
226	A	228	LYS	1	0.851	0.934	36.219	-0.041	-0.041	0.000	0.000	0.000	0.000
227	A	229	VAL	0	0.018	0.017	36.578	0.003	0.003	0.000	0.000	0.000	0.000
228	A	230	ASP	-1	-0.801	-0.882	38.289	0.035	0.035	0.000	0.000	0.000	0.000
229	A	231	ALA	0	0.029	0.008	38.971	0.001	0.001	0.000	0.000	0.000	0.000
230	A	232	ASP	-1	-0.836	-0.921	38.198	0.048	0.048	0.000	0.000	0.000	0.000
231	A	233	GLY	0	-0.003	0.007	34.822	0.004	0.004	0.000	0.000	0.000	0.000
232	A	234	LEU	0	-0.042	-0.029	31.352	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	235	HIS	0	-0.036	-0.043	33.302	0.008	0.008	0.000	0.000	0.000	0.000
234	A	236	VAL	0	0.001	0.013	30.292	-0.005	-0.005	0.000	0.000	0.000	0.000
235	A	237	MET	0	-0.010	-0.008	33.162	0.005	0.005	0.000	0.000	0.000	0.000
236	A	238	GLY	0	0.055	0.021	34.202	-0.005	-0.005	0.000	0.000	0.000	0.000
237	A	239	ALA	0	-0.030	-0.004	30.684	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	240	THR	0	-0.007	-0.012	27.740	0.005	0.005	0.000	0.000	0.000	0.000
239	A	241	CYS	0	-0.012	-0.011	25.264	0.014	0.014	0.000	0.000	0.000	0.000
240	A	242	ALA	0	0.019	0.014	25.339	-0.009	-0.009	0.000	0.000	0.000	0.000
241	A	243	THR	0	-0.004	0.013	22.757	0.011	0.011	0.000	0.000	0.000	0.000
242	A	244	LEU	0	-0.025	-0.005	24.229	-0.006	-0.006	0.000	0.000	0.000	0.000
243	A	245	TYR	0	0.038	0.004	23.652	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	246	PHE	0	0.029	0.003	24.436	0.003	0.003	0.000	0.000	0.000	0.000
245	A	247	SER	0	0.027	0.019	25.013	-0.006	-0.006	0.000	0.000	0.000	0.000
246	A	248	ALA	0	0.021	0.011	26.831	0.005	0.005	0.000	0.000	0.000	0.000
247	A	249	SER	0	0.007	0.012	28.176	-0.007	-0.007	0.000	0.000	0.000	0.000
248	A	250	THR	0	0.026	0.003	30.311	0.004	0.004	0.000	0.000	0.000	0.000
249	A	251	SER	0	0.043	0.031	32.929	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	252	PHE	0	0.029	0.018	30.716	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	253	ASP	-1	-0.836	-0.911	33.397	-0.036	-0.036	0.000	0.000	0.000	0.000
252	A	254	PRO	0	-0.010	-0.019	30.241	0.000	0.000	0.000	0.000	0.000	0.000
253	A	255	SER	0	-0.089	-0.058	32.297	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	256	THR	0	-0.005	-0.009	34.868	0.000	0.000	0.000	0.000	0.000	0.000
255	A	257	GLY	0	-0.031	-0.007	34.368	0.000	0.000	0.000	0.000	0.000	0.000
256	A	258	ALA	0	0.044	0.006	35.429	0.002	0.002	0.000	0.000	0.000	0.000
257	A	259	SER	0	-0.059	-0.018	37.166	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	260	CYS	0	0.011	0.002	38.231	0.000	0.000	0.000	0.000	0.000	0.000
259	A	261	LEU	0	0.021	0.002	39.936	0.001	0.001	0.000	0.000	0.000	0.000
260	A	262	GLU	-1	-0.929	-0.975	41.864	-0.019	-0.019	0.000	0.000	0.000	0.000
261	A	263	ARG	1	0.844	0.951	30.887	0.028	0.028	0.000	0.000	0.000	0.000
262	A	264	ASP	-1	-0.766	-0.870	38.124	-0.005	-0.005	0.000	0.000	0.000	0.000
263	A	265	PRO	0	-0.014	-0.022	34.047	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	266	SER	0	-0.035	-0.039	34.412	0.001	0.001	0.000	0.000	0.000	0.000
265	A	267	LEU	0	0.001	-0.008	36.102	0.001	0.001	0.000	0.000	0.000	0.000
266	A	268	ARG	1	0.934	0.962	30.362	0.026	0.026	0.000	0.000	0.000	0.000
267	A	269	THR	0	0.066	0.040	30.420	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	270	ILE	0	-0.049	-0.027	31.572	0.001	0.001	0.000	0.000	0.000	0.000
269	A	271	GLU	-1	-0.851	-0.895	31.477	-0.028	-0.028	0.000	0.000	0.000	0.000
270	A	272	THR	0	0.011	-0.009	27.227	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	273	ILE	0	-0.021	-0.012	28.005	0.000	0.000	0.000	0.000	0.000	0.000
272	A	274	LYS	1	0.872	0.927	30.246	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	275	ALA	0	-0.047	-0.016	29.916	0.001	0.001	0.000	0.000	0.000	0.000
274	A	276	ILE	0	0.033	0.018	23.139	0.000	0.000	0.000	0.000	0.000	0.000
275	A	277	CYS	0	-0.060	-0.030	27.564	0.004	0.004	0.000	0.000	0.000	0.000
276	A	278	LYS	1	0.873	0.945	29.717	0.014	0.014	0.000	0.000	0.000	0.000
277	A	279	ARG	1	0.819	0.919	25.343	0.039	0.039	0.000	0.000	0.000	0.000
278	A	280	GLY	0	0.014	0.011	26.421	0.006	0.006	0.000	0.000	0.000	0.000
279	A	281	TYR	0	-0.007	-0.056	17.548	-0.016	-0.016	0.000	0.000	0.000	0.000
280	A	282	LYS	1	0.986	0.980	20.450	-0.035	-0.035	0.000	0.000	0.000	0.000
281	A	283	GLU	-1	-0.854	-0.912	20.479	-0.043	-0.043	0.000	0.000	0.000	0.000
282	A	284	ILE	0	0.012	0.000	20.275	-0.014	-0.014	0.000	0.000	0.000	0.000
283	A	285	VAL	0	0.028	0.024	15.478	-0.014	-0.014	0.000	0.000	0.000	0.000
284	A	286	ASN	0	-0.001	-0.009	16.560	-0.027	-0.027	0.000	0.000	0.000	0.000
285	A	287	ARG	1	0.821	0.885	17.574	0.043	0.043	0.000	0.000	0.000	0.000
286	A	288	HIS	0	0.008	0.003	12.139	0.002	0.002	0.000	0.000	0.000	0.000
287	A	289	LEU	0	0.018	0.012	11.372	-0.026	-0.026	0.000	0.000	0.000	0.000
288	A	290	GLU	-1	-0.914	-0.937	13.289	-0.198	-0.198	0.000	0.000	0.000	0.000
289	A	291	ASP	-1	-0.813	-0.904	15.052	-0.180	-0.180	0.000	0.000	0.000	0.000
290	A	292	TYR	0	-0.019	-0.025	6.633	0.035	0.035	0.000	0.000	0.000	0.000
291	A	293	THR	0	-0.011	-0.014	9.491	-0.030	-0.030	0.000	0.000	0.000	0.000
292	A	294	LYS	1	0.830	0.911	10.684	0.141	0.141	0.000	0.000	0.000	0.000
293	A	295	LEU	0	-0.014	0.005	12.064	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	296	PHE	0	0.066	0.026	2.552	-0.925	-0.292	0.471	-0.158	-0.947	0.003
295	A	297	ASN	0	0.018	0.008	7.208	-0.131	-0.131	0.000	0.000	0.000	0.000
296	A	298	ARG	1	0.747	0.870	8.345	0.276	0.276	0.000	0.000	0.000	0.000
297	A	299	VAL	0	-0.011	0.001	7.786	0.022	0.022	0.000	0.000	0.000	0.000
298	A	300	SER	0	-0.069	-0.021	5.648	-0.087	-0.087	0.000	0.000	0.000	0.000
299	A	301	LEU	0	0.002	-0.007	4.881	0.446	0.446	0.000	0.000	0.000	0.000
300	A	302	HIS	0	0.029	0.032	5.097	-1.227	-1.098	-0.001	-0.004	-0.124	0.000
301	A	303	LEU	0	0.013	0.004	7.088	0.343	0.343	0.000	0.000	0.000	0.000
302	A	304	GLY	0	0.016	0.011	8.356	0.220	0.220	0.000	0.000	0.000	0.000
303	A	305	GLU	-1	-0.965	-0.991	7.820	-0.398	-0.398	0.000	0.000	0.000	0.000
304	A	306	SER	0	-0.055	-0.056	6.051	0.106	0.106	0.000	0.000	0.000	0.000
305	A	307	ILE	0	-0.038	-0.024	8.132	0.071	0.071	0.000	0.000	0.000	0.000
306	A	308	ALA	0	-0.033	-0.005	9.112	-0.045	-0.045	0.000	0.000	0.000	0.000
307	A	309	PRO	0	-0.013	-0.003	10.253	0.134	0.134	0.000	0.000	0.000	0.000
308	A	310	ALA	0	0.006	-0.012	8.572	0.115	0.115	0.000	0.000	0.000	0.000
309	A	311	ASP	-1	-0.919	-0.952	8.917	1.194	1.194	0.000	0.000	0.000	0.000
310	A	312	MET	0	-0.044	0.011	10.493	-0.149	-0.149	0.000	0.000	0.000	0.000
311	A	313	SER	0	0.013	0.001	9.812	0.245	0.245	0.000	0.000	0.000	0.000
312	A	314	THR	0	0.028	-0.002	7.548	-0.014	-0.014	0.000	0.000	0.000	0.000
313	A	315	ASP	-1	-0.821	-0.919	10.048	0.276	0.276	0.000	0.000	0.000	0.000
314	A	316	GLN	0	-0.042	-0.024	13.621	-0.013	-0.013	0.000	0.000	0.000	0.000
315	A	317	ARG	1	0.866	0.918	4.284	-1.970	-1.871	-0.001	-0.008	-0.090	0.000
316	A	318	ILE	0	0.012	-0.007	10.765	-0.076	-0.076	0.000	0.000	0.000	0.000
317	A	319	LYS	1	0.913	0.963	12.635	-0.243	-0.243	0.000	0.000	0.000	0.000
318	A	320	GLU	-1	-0.892	-0.943	15.358	0.313	0.313	0.000	0.000	0.000	0.000
319	A	321	TYR	0	-0.043	-0.018	12.097	-0.021	-0.021	0.000	0.000	0.000	0.000
320	A	322	GLY	0	0.056	0.037	13.094	-0.059	-0.059	0.000	0.000	0.000	0.000
321	A	323	SER	0	0.023	-0.014	11.610	0.033	0.033	0.000	0.000	0.000	0.000
322	A	324	ARG	1	0.897	0.955	12.379	-0.167	-0.167	0.000	0.000	0.000	0.000
323	A	325	ASP	-1	-0.727	-0.816	7.970	0.540	0.540	0.000	0.000	0.000	0.000
324	A	326	LEU	0	0.053	0.015	8.794	-0.006	-0.006	0.000	0.000	0.000	0.000
325	A	327	GLY	0	0.058	0.031	5.061	-0.307	-0.307	0.000	0.000	0.000	0.000
326	A	328	LEU	0	-0.057	-0.019	4.228	-0.301	-0.034	0.001	-0.039	-0.229	0.000
327	A	329	VAL	0	0.000	0.008	5.981	-0.020	-0.020	0.000	0.000	0.000	0.000
328	A	330	GLU	-1	-0.915	-0.956	2.479	-13.499	-9.603	3.169	-3.126	-3.939	-0.044
329	A	331	LEU	0	-0.020	-0.011	2.183	-1.788	-0.836	4.514	-1.749	-3.716	0.000
330	A	332	LEU	0	-0.007	-0.006	2.906	1.595	-0.083	0.086	1.824	-0.233	-0.001
331	A	333	PHE	0	-0.004	-0.001	5.632	0.060	0.060	0.000	0.000	0.000	0.000
332	A	334	GLN	0	0.049	0.020	2.288	-0.083	-0.151	2.936	-0.808	-2.061	0.004
333	A	335	TYR	0	-0.017	-0.015	4.410	0.003	0.097	-0.001	-0.015	-0.078	0.000
334	A	336	GLY	0	0.055	0.037	6.465	0.001	0.001	0.000	0.000	0.000	0.000
335	A	337	ARG	1	0.764	0.859	6.740	0.557	0.557	0.000	0.000	0.000	0.000
336	A	338	TYR	0	-0.052	-0.056	6.632	-0.009	-0.009	0.000	0.000	0.000	0.000
337	A	339	LEU	0	0.041	0.016	8.411	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	340	MET	0	-0.015	0.036	11.424	0.001	0.001	0.000	0.000	0.000	0.000
339	A	341	ILE	0	-0.052	-0.032	9.386	0.009	0.009	0.000	0.000	0.000	0.000
340	A	342	ALA	0	-0.044	-0.019	12.559	0.011	0.011	0.000	0.000	0.000	0.000
341	A	343	SER	0	-0.044	-0.044	14.346	0.017	0.017	0.000	0.000	0.000	0.000
342	A	344	SER	0	0.006	0.033	16.383	0.011	0.011	0.000	0.000	0.000	0.000
343	A	345	ARG	1	0.849	0.904	15.832	0.135	0.135	0.000	0.000	0.000	0.000
344	A	346	PRO	0	-0.010	-0.024	19.100	0.010	0.010	0.000	0.000	0.000	0.000
345	A	347	GLY	0	-0.033	-0.015	22.349	0.003	0.003	0.000	0.000	0.000	0.000
346	A	348	THR	0	-0.057	-0.017	21.531	0.004	0.004	0.000	0.000	0.000	0.000
347	A	349	GLN	0	-0.013	-0.013	24.022	-0.003	-0.003	0.000	0.000	0.000	0.000
348	A	350	PRO	0	-0.005	-0.001	21.716	-0.004	-0.004	0.000	0.000	0.000	0.000
349	A	351	ALA	0	0.026	0.026	18.137	0.011	0.011	0.000	0.000	0.000	0.000
350	A	352	ASN	0	0.022	0.008	20.208	0.001	0.001	0.000	0.000	0.000	0.000
351	A	353	LEU	0	-0.018	0.007	20.930	-0.003	-0.003	0.000	0.000	0.000	0.000
352	A	354	GLN	0	-0.011	-0.013	19.804	0.003	0.003	0.000	0.000	0.000	0.000
353	A	355	GLY	0	0.039	0.016	17.857	0.006	0.006	0.000	0.000	0.000	0.000
354	A	356	ILE	0	-0.007	-0.001	17.807	-0.004	-0.004	0.000	0.000	0.000	0.000
355	A	357	TRP	0	-0.062	-0.015	14.267	0.006	0.006	0.000	0.000	0.000	0.000
356	A	358	ASN	0	0.065	-0.001	19.834	0.007	0.007	0.000	0.000	0.000	0.000
357	A	359	GLU	-1	-0.788	-0.875	23.027	0.074	0.074	0.000	0.000	0.000	0.000
358	A	360	GLU	-1	-0.903	-0.953	25.160	0.041	0.041	0.000	0.000	0.000	0.000
359	A	361	THR	0	-0.024	-0.023	28.052	-0.004	-0.004	0.000	0.000	0.000	0.000
360	A	362	ARG	1	0.812	0.896	31.344	-0.018	-0.018	0.000	0.000	0.000	0.000
361	A	363	ALA	0	0.038	0.034	26.452	0.002	0.002	0.000	0.000	0.000	0.000
362	A	364	PRO	0	0.031	0.005	25.606	-0.005	-0.005	0.000	0.000	0.000	0.000
363	A	365	TRP	0	-0.004	-0.003	25.353	-0.004	-0.004	0.000	0.000	0.000	0.000
364	A	366	SER	0	-0.015	-0.014	29.648	-0.004	-0.004	0.000	0.000	0.000	0.000
365	A	367	SER	0	-0.019	-0.015	24.449	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	368	ASN	0	-0.031	-0.033	26.138	-0.005	-0.005	0.000	0.000	0.000	0.000
367	A	369	TYR	0	-0.022	-0.029	23.820	0.000	0.000	0.000	0.000	0.000	0.000
368	A	370	THR	0	0.001	0.003	26.321	0.002	0.002	0.000	0.000	0.000	0.000
369	A	371	LEU	0	-0.041	-0.026	26.619	-0.005	-0.005	0.000	0.000	0.000	0.000
370	A	372	ASN	0	-0.033	-0.015	28.829	-0.004	-0.004	0.000	0.000	0.000	0.000
371	A	373	ILE	0	-0.007	-0.003	23.744	0.000	0.000	0.000	0.000	0.000	0.000
372	A	374	ASN	0	-0.013	-0.019	22.790	-0.009	-0.009	0.000	0.000	0.000	0.000
373	A	375	ALA	0	0.030	0.017	21.838	-0.006	-0.006	0.000	0.000	0.000	0.000
374	A	376	GLU	-1	-0.796	-0.927	22.107	-0.077	-0.077	0.000	0.000	0.000	0.000
375	A	377	MET	0	-0.076	-0.026	18.656	-0.011	-0.011	0.000	0.000	0.000	0.000
376	A	378	ASN	0	-0.023	-0.028	17.604	-0.016	-0.016	0.000	0.000	0.000	0.000
377	A	379	TYR	0	-0.022	-0.033	16.798	-0.012	-0.012	0.000	0.000	0.000	0.000
378	A	380	TRP	0	-0.010	0.012	17.550	-0.014	-0.014	0.000	0.000	0.000	0.000
379	A	381	PRO	0	-0.003	-0.004	12.756	-0.016	-0.016	0.000	0.000	0.000	0.000
380	A	382	ALA	0	0.010	0.008	14.432	-0.031	-0.031	0.000	0.000	0.000	0.000
381	A	383	GLU	-1	-0.741	-0.837	16.199	-0.199	-0.199	0.000	0.000	0.000	0.000
382	A	384	THR	0	0.068	0.035	15.771	-0.022	-0.022	0.000	0.000	0.000	0.000
383	A	385	CYS	0	-0.009	0.005	10.851	-0.058	-0.058	0.000	0.000	0.000	0.000
384	A	386	ASN	0	-0.058	-0.039	11.849	0.008	0.008	0.000	0.000	0.000	0.000
385	A	387	LEU	0	0.012	0.007	10.656	-0.007	-0.007	0.000	0.000	0.000	0.000
386	A	388	ALA	0	0.074	0.042	14.969	0.027	0.027	0.000	0.000	0.000	0.000
387	A	389	GLU	-1	-0.881	-0.924	17.620	-0.197	-0.197	0.000	0.000	0.000	0.000
388	A	390	LEU	0	0.016	0.011	14.309	0.016	0.016	0.000	0.000	0.000	0.000
389	A	391	HIS	0	0.052	0.016	18.237	0.020	0.020	0.000	0.000	0.000	0.000
390	A	392	LYS	1	0.910	0.952	20.497	0.139	0.139	0.000	0.000	0.000	0.000
391	A	393	PRO	0	0.002	0.027	20.991	0.007	0.007	0.000	0.000	0.000	0.000
392	A	394	LEU	0	0.037	0.027	22.540	0.009	0.009	0.000	0.000	0.000	0.000
393	A	395	ILE	0	-0.018	-0.016	24.202	0.006	0.006	0.000	0.000	0.000	0.000
394	A	396	HIS	0	-0.018	0.001	26.647	0.005	0.005	0.000	0.000	0.000	0.000
395	A	397	PHE	0	-0.021	-0.012	27.135	0.006	0.006	0.000	0.000	0.000	0.000
396	A	398	ILE	0	0.005	-0.007	26.782	0.005	0.005	0.000	0.000	0.000	0.000
397	A	399	GLU	-1	-0.913	-0.965	30.241	-0.065	-0.065	0.000	0.000	0.000	0.000
398	A	400	ARG	1	0.840	0.918	30.696	0.046	0.046	0.000	0.000	0.000	0.000
399	A	401	LEU	0	-0.002	0.011	30.611	0.004	0.004	0.000	0.000	0.000	0.000
400	A	402	ALA	0	0.011	0.009	34.309	0.003	0.003	0.000	0.000	0.000	0.000
401	A	403	ALA	0	-0.035	-0.014	36.321	0.003	0.003	0.000	0.000	0.000	0.000
402	A	404	ASN	0	-0.064	-0.048	36.512	0.002	0.002	0.000	0.000	0.000	0.000
403	A	405	GLY	0	0.030	-0.001	38.006	0.002	0.002	0.000	0.000	0.000	0.000
404	A	406	LYS	1	0.830	0.918	39.199	0.040	0.040	0.000	0.000	0.000	0.000
405	A	407	LYS	1	0.963	0.987	42.224	0.026	0.026	0.000	0.000	0.000	0.000
406	A	408	THR	0	-0.003	-0.005	40.641	0.001	0.001	0.000	0.000	0.000	0.000
407	A	409	ALA	0	-0.003	0.006	42.230	0.001	0.001	0.000	0.000	0.000	0.000
408	A	410	GLU	-1	-0.915	-0.959	43.864	-0.029	-0.029	0.000	0.000	0.000	0.000
409	A	411	ILE	0	-0.064	-0.039	46.663	0.001	0.001	0.000	0.000	0.000	0.000
410	A	412	ASN	0	-0.001	0.005	44.567	0.001	0.001	0.000	0.000	0.000	0.000
411	A	413	TYR	0	-0.021	-0.059	41.995	0.001	0.001	0.000	0.000	0.000	0.000
412	A	414	GLY	0	-0.041	0.006	47.593	0.000	0.000	0.000	0.000	0.000	0.000
413	A	415	ALA	0	-0.069	-0.024	45.587	0.000	0.000	0.000	0.000	0.000	0.000
414	A	416	ARG	1	0.822	0.865	46.223	0.037	0.037	0.000	0.000	0.000	0.000
415	A	417	GLY	0	0.027	0.006	42.290	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	418	TRP	0	-0.068	-0.015	32.657	0.002	0.002	0.000	0.000	0.000	0.000
417	A	419	VAL	0	-0.023	0.002	38.127	-0.002	-0.002	0.000	0.000	0.000	0.000
418	A	420	ALA	0	0.054	0.006	33.969	0.001	0.001	0.000	0.000	0.000	0.000
419	A	421	HIS	0	-0.015	-0.002	35.756	0.000	0.000	0.000	0.000	0.000	0.000
420	A	422	HIS	0	0.090	0.031	32.161	-0.004	-0.004	0.000	0.000	0.000	0.000
421	A	423	ASN	0	-0.055	-0.016	30.791	0.003	0.003	0.000	0.000	0.000	0.000
422	A	424	ALA	0	0.050	0.044	30.439	0.000	0.000	0.000	0.000	0.000	0.000
423	A	425	ASP	-1	-0.746	-0.902	30.283	-0.021	-0.021	0.000	0.000	0.000	0.000
424	A	426	LEU	0	0.004	0.025	28.965	-0.004	-0.004	0.000	0.000	0.000	0.000
425	A	427	TRP	0	-0.042	-0.021	31.010	-0.005	-0.005	0.000	0.000	0.000	0.000
426	A	428	GLY	0	0.006	0.006	32.883	-0.001	-0.001	0.000	0.000	0.000	0.000
427	A	429	GLN	0	-0.054	-0.029	33.848	0.000	0.000	0.000	0.000	0.000	0.000
428	A	430	THR	0	0.042	0.010	34.886	-0.002	-0.002	0.000	0.000	0.000	0.000
429	A	431	ALA	0	-0.025	0.008	37.023	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	432	PRO	0	0.001	0.008	38.019	0.000	0.000	0.000	0.000	0.000	0.000
431	A	433	VAL	0	0.012	0.018	35.556	0.002	0.002	0.000	0.000	0.000	0.000
432	A	434	GLY	0	0.011	-0.014	38.841	0.000	0.000	0.000	0.000	0.000	0.000
433	A	435	ASP	-1	-0.878	-0.924	40.746	-0.004	-0.004	0.000	0.000	0.000	0.000
434	A	436	PHE	0	-0.063	-0.038	42.999	0.001	0.001	0.000	0.000	0.000	0.000
435	A	437	GLY	0	0.085	0.043	44.667	0.001	0.001	0.000	0.000	0.000	0.000
436	A	438	HIS	0	0.004	0.032	40.994	-0.001	-0.001	0.000	0.000	0.000	0.000
437	A	439	GLY	0	0.018	-0.002	40.594	0.001	0.001	0.000	0.000	0.000	0.000
438	A	440	ASP	-1	-0.801	-0.888	39.540	-0.011	-0.011	0.000	0.000	0.000	0.000
439	A	441	PRO	0	0.018	0.006	39.797	-0.002	-0.002	0.000	0.000	0.000	0.000
440	A	442	VAL	0	-0.008	-0.004	37.522	-0.002	-0.002	0.000	0.000	0.000	0.000
441	A	443	TRP	0	-0.005	-0.012	34.774	-0.002	-0.002	0.000	0.000	0.000	0.000
442	A	444	ALA	0	-0.037	-0.004	36.137	-0.002	-0.002	0.000	0.000	0.000	0.000
443	A	445	PHE	0	-0.046	-0.028	38.476	-0.002	-0.002	0.000	0.000	0.000	0.000
444	A	446	TRP	0	0.069	0.041	31.202	-0.001	-0.001	0.000	0.000	0.000	0.000
445	A	447	PRO	0	0.000	0.006	36.747	-0.001	-0.001	0.000	0.000	0.000	0.000
446	A	448	MET	0	0.009	0.008	34.861	-0.001	-0.001	0.000	0.000	0.000	0.000
447	A	449	GLY	0	0.068	0.033	31.972	-0.004	-0.004	0.000	0.000	0.000	0.000
448	A	450	GLY	0	-0.013	-0.018	31.421	-0.005	-0.005	0.000	0.000	0.000	0.000
449	A	451	VAL	0	0.027	0.001	32.747	-0.004	-0.004	0.000	0.000	0.000	0.000
450	A	452	TRP	0	0.016	0.022	26.165	-0.002	-0.002	0.000	0.000	0.000	0.000
451	A	453	LEU	0	0.036	0.017	26.787	-0.008	-0.008	0.000	0.000	0.000	0.000
452	A	454	THR	0	-0.065	-0.031	28.531	-0.007	-0.007	0.000	0.000	0.000	0.000
453	A	455	GLN	0	-0.014	-0.026	27.442	-0.001	-0.001	0.000	0.000	0.000	0.000
454	A	456	HIS	0	-0.003	-0.002	21.648	-0.004	-0.004	0.000	0.000	0.000	0.000
455	A	457	LEU	0	-0.029	0.002	25.562	-0.008	-0.008	0.000	0.000	0.000	0.000
456	A	458	TRP	0	0.066	0.016	28.029	-0.004	-0.004	0.000	0.000	0.000	0.000
457	A	459	GLU	-1	-0.752	-0.830	23.518	-0.154	-0.154	0.000	0.000	0.000	0.000
458	A	460	HIS	1	0.816	0.913	22.277	0.134	0.134	0.000	0.000	0.000	0.000
459	A	461	TYR	0	-0.018	0.007	24.628	-0.005	-0.005	0.000	0.000	0.000	0.000
460	A	462	THR	0	-0.010	-0.026	25.651	-0.008	-0.008	0.000	0.000	0.000	0.000
461	A	463	PHE	0	-0.012	-0.006	19.712	-0.007	-0.007	0.000	0.000	0.000	0.000
462	A	464	GLY	0	-0.027	-0.019	23.589	-0.009	-0.009	0.000	0.000	0.000	0.000
463	A	465	GLU	-1	-0.817	-0.873	24.713	-0.119	-0.119	0.000	0.000	0.000	0.000
464	A	466	ASP	-1	-0.888	-0.938	27.979	-0.102	-0.102	0.000	0.000	0.000	0.000
465	A	467	GLU	-1	-0.853	-0.946	29.668	-0.077	-0.077	0.000	0.000	0.000	0.000
466	A	468	ALA	0	0.042	0.027	32.988	0.005	0.005	0.000	0.000	0.000	0.000
467	A	469	TYR	0	-0.033	-0.021	27.941	0.003	0.003	0.000	0.000	0.000	0.000
468	A	470	LEU	0	-0.040	-0.021	31.574	0.004	0.004	0.000	0.000	0.000	0.000
469	A	471	ARG	1	0.810	0.885	32.977	0.073	0.073	0.000	0.000	0.000	0.000
470	A	472	ASP	-1	-0.916	-0.958	35.349	-0.065	-0.065	0.000	0.000	0.000	0.000
471	A	473	THR	0	-0.055	-0.021	30.934	0.001	0.001	0.000	0.000	0.000	0.000
472	A	474	ALA	0	-0.019	-0.008	30.578	0.003	0.003	0.000	0.000	0.000	0.000
473	A	475	TYR	0	0.011	-0.033	32.536	0.003	0.003	0.000	0.000	0.000	0.000
474	A	476	PRO	0	0.008	0.011	35.736	0.003	0.003	0.000	0.000	0.000	0.000
475	A	477	ILE	0	0.034	0.028	33.218	0.003	0.003	0.000	0.000	0.000	0.000
476	A	478	MET	0	-0.041	-0.024	32.787	0.000	0.000	0.000	0.000	0.000	0.000
477	A	479	LYS	1	0.852	0.917	35.436	0.053	0.053	0.000	0.000	0.000	0.000
478	A	480	GLU	-1	-0.850	-0.927	38.991	-0.041	-0.041	0.000	0.000	0.000	0.000
479	A	481	ALA	0	0.005	0.023	36.072	0.003	0.003	0.000	0.000	0.000	0.000
480	A	482	ALA	0	0.059	0.016	38.123	0.002	0.002	0.000	0.000	0.000	0.000
481	A	483	LEU	0	-0.049	-0.038	39.923	0.003	0.003	0.000	0.000	0.000	0.000
482	A	484	PHE	0	0.024	0.037	39.870	0.002	0.002	0.000	0.000	0.000	0.000
483	A	485	CYS	0	-0.046	-0.027	39.244	0.001	0.001	0.000	0.000	0.000	0.000
484	A	486	LEU	0	-0.054	-0.034	42.007	0.001	0.001	0.000	0.000	0.000	0.000
485	A	487	ASP	-1	-0.784	-0.846	45.225	-0.033	-0.033	0.000	0.000	0.000	0.000
486	A	488	TRP	0	-0.062	-0.031	41.906	0.003	0.003	0.000	0.000	0.000	0.000
487	A	489	LEU	0	-0.056	-0.022	43.037	0.001	0.001	0.000	0.000	0.000	0.000
488	A	490	ILE	0	-0.017	-0.010	46.171	0.001	0.001	0.000	0.000	0.000	0.000
489	A	491	GLU	-1	-0.822	-0.898	49.301	-0.031	-0.031	0.000	0.000	0.000	0.000
490	A	492	ASN	0	0.001	0.005	50.520	0.001	0.001	0.000	0.000	0.000	0.000
491	A	493	GLU	-1	-0.914	-0.967	52.541	-0.022	-0.022	0.000	0.000	0.000	0.000
492	A	494	ALA	0	-0.076	-0.036	53.084	0.000	0.000	0.000	0.000	0.000	0.000
493	A	495	GLY	0	0.022	0.025	53.997	0.000	0.000	0.000	0.000	0.000	0.000
494	A	496	TYR	0	-0.040	-0.017	48.419	-0.002	-0.002	0.000	0.000	0.000	0.000
495	A	497	LEU	0	-0.029	-0.015	46.563	0.001	0.001	0.000	0.000	0.000	0.000
496	A	498	VAL	0	-0.019	-0.024	45.294	-0.002	-0.002	0.000	0.000	0.000	0.000
497	A	499	THR	0	0.020	-0.017	41.605	0.001	0.001	0.000	0.000	0.000	0.000
498	A	500	SER	0	0.033	0.019	44.768	0.001	0.001	0.000	0.000	0.000	0.000
499	A	501	PRO	0	0.015	-0.001	44.713	0.000	0.000	0.000	0.000	0.000	0.000
500	A	502	SER	0	-0.049	-0.033	40.822	-0.002	-0.002	0.000	0.000	0.000	0.000
501	A	503	THR	0	0.033	-0.012	38.581	0.001	0.001	0.000	0.000	0.000	0.000
502	A	504	SER	0	-0.011	-0.038	35.528	-0.004	-0.004	0.000	0.000	0.000	0.000
503	A	505	PRO	0	-0.049	-0.043	32.010	0.003	0.003	0.000	0.000	0.000	0.000
504	A	506	GLU	-1	-0.822	-0.924	31.088	-0.023	-0.023	0.000	0.000	0.000	0.000
505	A	507	GLN	0	-0.057	0.011	34.785	0.005	0.005	0.000	0.000	0.000	0.000
506	A	508	ARG	1	0.808	0.894	36.575	0.011	0.011	0.000	0.000	0.000	0.000
507	A	509	PHE	0	-0.029	-0.015	40.090	0.000	0.000	0.000	0.000	0.000	0.000
508	A	510	ARG	1	0.900	0.949	41.431	0.011	0.011	0.000	0.000	0.000	0.000
509	A	511	ILE	0	-0.008	-0.003	45.279	-0.001	-0.001	0.000	0.000	0.000	0.000
510	A	512	GLY	0	-0.021	0.010	48.991	0.001	0.001	0.000	0.000	0.000	0.000
511	A	513	GLU	-1	-0.934	-0.991	48.314	-0.006	-0.006	0.000	0.000	0.000	0.000
512	A	514	LYS	1	0.777	0.884	47.270	0.007	0.007	0.000	0.000	0.000	0.000
513	A	515	GLY	0	0.075	0.048	44.228	-0.001	-0.001	0.000	0.000	0.000	0.000
514	A	516	TYR	0	-0.112	-0.079	44.680	0.001	0.001	0.000	0.000	0.000	0.000
515	A	517	ALA	0	0.002	0.002	41.965	-0.001	-0.001	0.000	0.000	0.000	0.000
516	A	518	VAL	0	-0.048	-0.023	42.265	-0.002	-0.002	0.000	0.000	0.000	0.000
517	A	519	SER	0	0.002	-0.001	43.617	0.001	0.001	0.000	0.000	0.000	0.000
518	A	520	SER	0	0.024	-0.001	45.161	0.000	0.000	0.000	0.000	0.000	0.000
519	A	521	ALA	0	-0.032	-0.003	42.618	0.000	0.000	0.000	0.000	0.000	0.000
520	A	522	THR	0	-0.013	0.010	38.465	-0.001	-0.001	0.000	0.000	0.000	0.000
521	A	523	THR	0	0.033	-0.021	35.851	-0.001	-0.001	0.000	0.000	0.000	0.000
522	A	524	MET	0	-0.020	0.036	30.500	-0.002	-0.002	0.000	0.000	0.000	0.000
523	A	525	ASP	-1	-0.785	-0.838	35.226	-0.043	-0.043	0.000	0.000	0.000	0.000
524	A	526	LEU	0	0.006	-0.002	37.725	-0.002	-0.002	0.000	0.000	0.000	0.000
525	A	527	SER	0	-0.027	-0.032	33.812	-0.003	-0.003	0.000	0.000	0.000	0.000
526	A	528	LEU	0	-0.015	-0.014	30.760	-0.004	-0.004	0.000	0.000	0.000	0.000
527	A	529	ILE	0	0.013	0.006	34.310	-0.002	-0.002	0.000	0.000	0.000	0.000
528	A	530	ALA	0	0.009	0.010	37.063	-0.001	-0.001	0.000	0.000	0.000	0.000
529	A	531	GLU	-1	-0.763	-0.872	29.572	-0.100	-0.100	0.000	0.000	0.000	0.000
530	A	532	CYS	0	-0.021	0.002	34.283	-0.002	-0.002	0.000	0.000	0.000	0.000
531	A	533	PHE	0	0.039	0.001	35.185	-0.001	-0.001	0.000	0.000	0.000	0.000
532	A	534	ASP	-1	-0.830	-0.896	35.187	-0.072	-0.072	0.000	0.000	0.000	0.000
533	A	535	ASN	0	-0.034	-0.037	30.715	-0.005	-0.005	0.000	0.000	0.000	0.000
534	A	536	CYS	0	-0.016	0.002	34.225	-0.001	-0.001	0.000	0.000	0.000	0.000
535	A	537	ILE	0	-0.011	-0.002	37.035	0.000	0.000	0.000	0.000	0.000	0.000
536	A	538	GLN	0	-0.013	-0.021	34.805	0.005	0.005	0.000	0.000	0.000	0.000
537	A	539	ALA	0	0.012	0.015	34.535	-0.002	-0.002	0.000	0.000	0.000	0.000
538	A	540	ALA	0	0.031	0.007	35.999	0.000	0.000	0.000	0.000	0.000	0.000
539	A	541	LYS	1	0.907	0.956	39.060	0.070	0.070	0.000	0.000	0.000	0.000
540	A	542	ARG	1	0.758	0.865	31.457	0.107	0.107	0.000	0.000	0.000	0.000
541	A	543	LEU	0	-0.013	-0.003	36.119	0.000	0.000	0.000	0.000	0.000	0.000
542	A	544	SER	0	-0.070	-0.028	39.270	0.003	0.003	0.000	0.000	0.000	0.000
543	A	545	ILE	0	0.007	0.003	40.643	0.003	0.003	0.000	0.000	0.000	0.000
544	A	546	ASP	-1	-0.787	-0.863	43.336	-0.053	-0.053	0.000	0.000	0.000	0.000
545	A	547	GLU	-1	-0.838	-0.930	45.283	-0.054	-0.054	0.000	0.000	0.000	0.000
546	A	548	ASP	-1	-0.894	-0.948	47.227	-0.042	-0.042	0.000	0.000	0.000	0.000
547	A	549	PHE	0	0.028	0.016	41.032	0.001	0.001	0.000	0.000	0.000	0.000
548	A	550	VAL	0	0.042	0.016	42.101	0.000	0.000	0.000	0.000	0.000	0.000
549	A	551	LYS	1	0.826	0.904	44.455	0.043	0.043	0.000	0.000	0.000	0.000
550	A	552	ALA	0	0.023	0.022	47.054	0.001	0.001	0.000	0.000	0.000	0.000
551	A	553	LEU	0	-0.006	0.000	40.434	0.000	0.000	0.000	0.000	0.000	0.000
552	A	554	SER	0	-0.022	-0.014	43.691	-0.002	-0.002	0.000	0.000	0.000	0.000
553	A	555	ASP	-1	-0.943	-0.971	44.693	-0.043	-0.043	0.000	0.000	0.000	0.000
554	A	556	ALA	0	-0.011	-0.007	44.953	0.001	0.001	0.000	0.000	0.000	0.000
555	A	557	LYS	1	0.869	0.910	38.153	0.066	0.066	0.000	0.000	0.000	0.000
556	A	558	GLN	0	-0.072	-0.037	43.420	-0.001	-0.001	0.000	0.000	0.000	0.000
557	A	559	ARG	1	0.783	0.873	45.932	0.035	0.035	0.000	0.000	0.000	0.000
558	A	560	LEU	0	-0.025	0.016	40.903	0.002	0.002	0.000	0.000	0.000	0.000
559	A	561	LEU	0	-0.011	0.002	44.838	0.000	0.000	0.000	0.000	0.000	0.000
560	A	562	PRO	0	-0.012	-0.006	43.482	-0.002	-0.002	0.000	0.000	0.000	0.000
561	A	563	LEU	0	0.005	0.012	37.362	0.001	0.001	0.000	0.000	0.000	0.000
562	A	564	GLN	0	-0.028	-0.019	41.447	0.002	0.002	0.000	0.000	0.000	0.000
563	A	565	ILE	0	-0.025	-0.014	40.171	-0.002	-0.002	0.000	0.000	0.000	0.000
564	A	566	GLY	0	0.029	0.025	41.312	0.002	0.002	0.000	0.000	0.000	0.000
565	A	567	LYS	1	0.846	0.900	43.025	0.023	0.023	0.000	0.000	0.000	0.000
566	A	568	ARG	1	0.871	0.944	38.303	0.026	0.026	0.000	0.000	0.000	0.000
567	A	569	GLY	0	-0.006	0.001	40.295	-0.001	-0.001	0.000	0.000	0.000	0.000
568	A	570	GLN	0	-0.007	-0.003	36.917	-0.003	-0.003	0.000	0.000	0.000	0.000
569	A	571	LEU	0	0.015	0.023	34.581	0.002	0.002	0.000	0.000	0.000	0.000
570	A	572	GLN	0	-0.025	-0.035	37.467	0.001	0.001	0.000	0.000	0.000	0.000
571	A	573	GLU	-1	-0.769	-0.828	35.189	-0.040	-0.040	0.000	0.000	0.000	0.000
572	A	574	TRP	0	0.015	0.003	38.261	-0.001	-0.001	0.000	0.000	0.000	0.000
573	A	575	SER	0	-0.011	-0.021	41.615	0.000	0.000	0.000	0.000	0.000	0.000
574	A	576	ASN	0	0.040	0.034	44.566	0.000	0.000	0.000	0.000	0.000	0.000
575	A	577	ASP	-1	-0.784	-0.877	43.425	-0.029	-0.029	0.000	0.000	0.000	0.000
576	A	578	PHE	0	-0.018	-0.024	43.620	0.002	0.002	0.000	0.000	0.000	0.000
577	A	579	GLU	-1	-0.969	-0.969	43.125	-0.015	-0.015	0.000	0.000	0.000	0.000
578	A	580	ASP	-1	-0.869	-0.940	37.493	-0.027	-0.027	0.000	0.000	0.000	0.000
579	A	581	GLU	-1	-0.905	-0.970	39.690	-0.008	-0.008	0.000	0.000	0.000	0.000
580	A	582	ASP	-1	-0.806	-0.923	34.035	-0.009	-0.009	0.000	0.000	0.000	0.000
581	A	583	VAL	0	-0.040	-0.022	35.672	-0.003	-0.003	0.000	0.000	0.000	0.000
582	A	584	HIS	1	0.796	0.895	31.319	0.014	0.014	0.000	0.000	0.000	0.000
583	A	585	HIS	0	0.041	0.052	31.007	0.003	0.003	0.000	0.000	0.000	0.000
584	A	586	ARG	1	0.868	0.932	27.094	0.011	0.011	0.000	0.000	0.000	0.000
585	A	587	HIS	0	0.059	0.046	27.337	-0.005	-0.005	0.000	0.000	0.000	0.000
586	A	588	VAL	0	-0.007	-0.009	26.974	0.003	0.003	0.000	0.000	0.000	0.000
587	A	589	SER	0	0.087	0.025	29.900	-0.007	-0.007	0.000	0.000	0.000	0.000
588	A	590	HIS	0	0.008	0.022	31.377	-0.005	-0.005	0.000	0.000	0.000	0.000
589	A	591	LEU	0	0.013	-0.004	29.245	-0.001	-0.001	0.000	0.000	0.000	0.000
590	A	592	VAL	0	0.038	0.029	28.000	-0.008	-0.008	0.000	0.000	0.000	0.000
591	A	593	GLY	0	-0.014	-0.011	28.660	-0.006	-0.006	0.000	0.000	0.000	0.000
592	A	594	ILE	0	-0.077	-0.016	26.977	-0.003	-0.003	0.000	0.000	0.000	0.000
593	A	595	TYR	0	0.068	0.030	19.087	-0.010	-0.010	0.000	0.000	0.000	0.000
594	A	596	PRO	0	-0.036	-0.015	22.993	0.009	0.009	0.000	0.000	0.000	0.000
595	A	597	GLY	0	0.013	0.012	24.607	-0.006	-0.006	0.000	0.000	0.000	0.000
596	A	598	ARG	1	0.890	0.931	27.396	0.105	0.105	0.000	0.000	0.000	0.000
597	A	599	LEU	0	-0.034	0.006	29.274	0.002	0.002	0.000	0.000	0.000	0.000
598	A	600	ILE	0	-0.033	-0.008	31.852	0.004	0.004	0.000	0.000	0.000	0.000
599	A	601	THR	0	0.024	0.005	29.435	-0.006	-0.006	0.000	0.000	0.000	0.000
600	A	602	GLU	-1	-0.930	-0.973	31.414	-0.088	-0.088	0.000	0.000	0.000	0.000
601	A	603	GLN	0	0.027	-0.002	31.790	0.002	0.002	0.000	0.000	0.000	0.000
602	A	604	SER	0	-0.048	-0.015	34.460	0.004	0.004	0.000	0.000	0.000	0.000
603	A	605	ALA	0	0.019	-0.001	35.809	0.005	0.005	0.000	0.000	0.000	0.000
604	A	606	PRO	0	0.051	0.041	36.234	0.000	0.000	0.000	0.000	0.000	0.000
605	A	607	ASN	0	-0.018	-0.016	36.847	-0.001	-0.001	0.000	0.000	0.000	0.000
606	A	608	LEU	0	0.030	0.010	37.156	0.001	0.001	0.000	0.000	0.000	0.000
607	A	609	PHE	0	0.015	0.014	28.824	0.000	0.000	0.000	0.000	0.000	0.000
608	A	610	GLU	-1	-0.788	-0.886	33.124	-0.074	-0.074	0.000	0.000	0.000	0.000
609	A	611	ALA	0	0.005	0.008	34.733	0.002	0.002	0.000	0.000	0.000	0.000
610	A	612	ALA	0	0.002	-0.007	32.017	0.003	0.003	0.000	0.000	0.000	0.000
611	A	613	LYS	1	0.856	0.924	29.558	0.079	0.079	0.000	0.000	0.000	0.000
612	A	614	THR	0	-0.015	-0.004	31.578	0.003	0.003	0.000	0.000	0.000	0.000
613	A	615	SER	0	-0.026	-0.021	33.297	0.005	0.005	0.000	0.000	0.000	0.000
614	A	616	LEU	0	-0.006	0.007	25.916	0.004	0.004	0.000	0.000	0.000	0.000
615	A	617	GLU	-1	-0.844	-0.906	29.779	-0.051	-0.051	0.000	0.000	0.000	0.000
616	A	618	ILE	0	-0.120	-0.053	31.224	0.006	0.006	0.000	0.000	0.000	0.000
617	A	619	ARG	1	0.789	0.875	29.998	0.040	0.040	0.000	0.000	0.000	0.000
618	A	620	GLY	0	-0.022	0.009	29.067	0.006	0.006	0.000	0.000	0.000	0.000
619	A	621	ASP	-1	-0.814	-0.905	23.801	-0.062	-0.062	0.000	0.000	0.000	0.000
620	A	622	GLU	-1	-0.896	-0.945	23.559	0.000	0.000	0.000	0.000	0.000	0.000
621	A	623	GLY	0	0.022	0.005	24.749	-0.009	-0.009	0.000	0.000	0.000	0.000
622	A	624	THR	0	0.022	0.020	22.999	0.003	0.003	0.000	0.000	0.000	0.000
623	A	625	GLY	0	0.048	0.017	18.979	-0.007	-0.007	0.000	0.000	0.000	0.000
624	A	626	TRP	0	0.025	0.012	18.935	-0.016	-0.016	0.000	0.000	0.000	0.000
625	A	627	SER	0	-0.046	-0.027	20.777	-0.014	-0.014	0.000	0.000	0.000	0.000
626	A	628	LEU	0	-0.006	-0.007	19.068	-0.011	-0.011	0.000	0.000	0.000	0.000
627	A	629	GLY	0	0.079	0.015	17.564	-0.016	-0.016	0.000	0.000	0.000	0.000
628	A	630	TRP	0	-0.016	-0.036	18.436	-0.016	-0.016	0.000	0.000	0.000	0.000
629	A	631	LYS	1	0.822	0.892	21.629	0.034	0.034	0.000	0.000	0.000	0.000
630	A	632	ILE	0	0.002	0.028	15.284	-0.008	-0.008	0.000	0.000	0.000	0.000
631	A	633	SER	0	0.058	0.015	18.898	-0.018	-0.018	0.000	0.000	0.000	0.000
632	A	634	LEU	0	-0.035	0.006	20.278	-0.003	-0.003	0.000	0.000	0.000	0.000
633	A	635	TRP	0	0.046	0.005	21.987	-0.001	-0.001	0.000	0.000	0.000	0.000
634	A	636	ALA	0	0.021	0.008	19.180	-0.003	-0.003	0.000	0.000	0.000	0.000
635	A	637	ARG	1	0.706	0.856	21.148	0.147	0.147	0.000	0.000	0.000	0.000
636	A	638	PHE	0	-0.049	-0.031	24.374	0.006	0.006	0.000	0.000	0.000	0.000
637	A	639	LYS	1	0.805	0.921	23.310	0.157	0.157	0.000	0.000	0.000	0.000
638	A	640	ASP	-1	-0.847	-0.922	23.574	-0.104	-0.104	0.000	0.000	0.000	0.000
639	A	641	GLY	0	0.080	0.027	19.450	-0.001	-0.001	0.000	0.000	0.000	0.000
640	A	642	ASN	0	-0.027	-0.040	18.934	-0.015	-0.015	0.000	0.000	0.000	0.000
641	A	643	ARG	1	0.732	0.836	20.625	0.077	0.077	0.000	0.000	0.000	0.000
642	A	644	CYS	0	-0.051	-0.015	17.531	0.009	0.009	0.000	0.000	0.000	0.000
643	A	645	GLU	-1	-0.826	-0.885	14.910	-0.167	-0.167	0.000	0.000	0.000	0.000
644	A	646	ARG	1	0.911	0.969	17.071	0.092	0.092	0.000	0.000	0.000	0.000
645	A	647	LEU	0	0.006	0.017	19.147	0.017	0.017	0.000	0.000	0.000	0.000
646	A	648	LEU	0	0.008	0.008	11.402	0.013	0.013	0.000	0.000	0.000	0.000
647	A	649	SER	0	-0.044	-0.036	14.669	0.028	0.028	0.000	0.000	0.000	0.000
648	A	650	ASN	0	-0.066	-0.028	16.312	0.032	0.032	0.000	0.000	0.000	0.000
649	A	651	MET	0	-0.037	0.007	14.687	0.017	0.017	0.000	0.000	0.000	0.000
650	A	652	LEU	0	-0.050	-0.012	9.724	0.029	0.029	0.000	0.000	0.000	0.000
651	A	653	THR	0	-0.009	-0.012	13.856	0.029	0.029	0.000	0.000	0.000	0.000
652	A	654	LEU	0	-0.081	-0.047	15.143	-0.005	-0.005	0.000	0.000	0.000	0.000
653	A	655	ILE	0	-0.050	-0.009	17.014	-0.012	-0.012	0.000	0.000	0.000	0.000
654	A	656	LYS	1	0.897	0.934	18.671	-0.203	-0.203	0.000	0.000	0.000	0.000
655	A	657	GLU	-1	-0.786	-0.897	21.607	0.102	0.102	0.000	0.000	0.000	0.000
656	A	658	ASP	-1	-0.947	-0.946	23.712	0.096	0.096	0.000	0.000	0.000	0.000
657	A	659	GLU	-1	-0.859	-0.906	24.053	0.061	0.061	0.000	0.000	0.000	0.000
658	A	660	SER	0	-0.019	0.000	26.126	-0.008	-0.008	0.000	0.000	0.000	0.000
659	A	661	MET	0	-0.047	-0.042	26.989	-0.009	-0.009	0.000	0.000	0.000	0.000
660	A	662	GLN	0	0.027	0.001	26.992	0.002	0.002	0.000	0.000	0.000	0.000
661	A	663	HIS	0	-0.071	-0.044	26.285	-0.007	-0.007	0.000	0.000	0.000	0.000
662	A	664	ARG	1	0.890	0.951	22.015	-0.079	-0.079	0.000	0.000	0.000	0.000
663	A	665	GLY	0	0.056	0.020	20.775	0.008	0.008	0.000	0.000	0.000	0.000
664	A	666	GLY	0	-0.028	-0.013	17.215	0.006	0.006	0.000	0.000	0.000	0.000
665	A	667	VAL	0	-0.030	-0.003	12.139	-0.013	-0.013	0.000	0.000	0.000	0.000
666	A	668	TYR	0	0.056	0.026	15.090	0.010	0.010	0.000	0.000	0.000	0.000
667	A	669	ALA	0	0.035	-0.001	13.743	0.027	0.027	0.000	0.000	0.000	0.000
668	A	670	ASN	0	-0.046	-0.015	11.753	0.072	0.072	0.000	0.000	0.000	0.000
669	A	671	LEU	0	0.003	0.001	6.899	-0.015	-0.015	0.000	0.000	0.000	0.000
670	A	672	PHE	0	0.024	0.026	11.092	-0.052	-0.052	0.000	0.000	0.000	0.000
671	A	673	GLY	0	0.024	0.020	13.766	0.013	0.013	0.000	0.000	0.000	0.000
672	A	674	ALA	0	-0.001	-0.018	15.600	0.005	0.005	0.000	0.000	0.000	0.000
673	A	675	HIS	0	-0.047	0.004	18.921	-0.018	-0.018	0.000	0.000	0.000	0.000
674	A	676	PRO	0	-0.014	-0.010	22.194	-0.004	-0.004	0.000	0.000	0.000	0.000
675	A	677	PRO	0	0.058	0.004	23.005	-0.006	-0.006	0.000	0.000	0.000	0.000
676	A	678	PHE	0	0.066	0.005	16.079	-0.003	-0.003	0.000	0.000	0.000	0.000
677	A	679	GLN	0	-0.008	-0.009	19.098	-0.013	-0.013	0.000	0.000	0.000	0.000
678	A	680	ILE	0	-0.015	0.000	14.696	0.002	0.002	0.000	0.000	0.000	0.000
679	A	681	ASP	-1	-0.759	-0.871	15.992	-0.049	-0.049	0.000	0.000	0.000	0.000
680	A	682	GLY	0	0.026	0.012	16.738	-0.019	-0.019	0.000	0.000	0.000	0.000
681	A	683	ASN	0	-0.039	-0.032	11.119	-0.005	-0.005	0.000	0.000	0.000	0.000
682	A	684	PHE	0	-0.009	0.004	12.113	-0.038	-0.038	0.000	0.000	0.000	0.000
683	A	685	SER	0	-0.005	-0.009	14.062	-0.031	-0.031	0.000	0.000	0.000	0.000
684	A	686	ALA	0	0.018	0.021	11.927	-0.027	-0.027	0.000	0.000	0.000	0.000
685	A	687	THR	0	-0.044	-0.041	8.675	-0.026	-0.026	0.000	0.000	0.000	0.000
686	A	688	ALA	0	-0.008	-0.014	11.092	-0.059	-0.059	0.000	0.000	0.000	0.000
687	A	689	GLY	0	0.040	0.014	14.391	-0.011	-0.011	0.000	0.000	0.000	0.000
688	A	690	ILE	0	-0.003	-0.020	9.498	-0.008	-0.008	0.000	0.000	0.000	0.000
689	A	691	ALA	0	-0.018	-0.007	12.517	-0.031	-0.031	0.000	0.000	0.000	0.000
690	A	692	GLU	-1	-0.806	-0.899	13.573	-0.201	-0.201	0.000	0.000	0.000	0.000
691	A	693	MET	0	-0.007	0.013	14.856	0.027	0.027	0.000	0.000	0.000	0.000
692	A	694	LEU	0	-0.040	-0.013	11.660	0.003	0.003	0.000	0.000	0.000	0.000
693	A	695	LEU	0	-0.020	-0.012	15.973	0.014	0.014	0.000	0.000	0.000	0.000
694	A	696	GLN	0	0.015	0.015	18.007	0.027	0.027	0.000	0.000	0.000	0.000
695	A	697	SER	0	0.017	0.010	21.048	0.006	0.006	0.000	0.000	0.000	0.000
696	A	698	HIS	0	-0.043	-0.029	23.352	0.015	0.015	0.000	0.000	0.000	0.000
697	A	699	GLN	0	0.002	-0.014	25.964	0.004	0.004	0.000	0.000	0.000	0.000
698	A	700	GLY	0	-0.012	0.009	28.150	0.007	0.007	0.000	0.000	0.000	0.000
699	A	701	TYR	0	0.011	0.005	26.634	0.006	0.006	0.000	0.000	0.000	0.000
700	A	702	LEU	0	-0.044	-0.027	22.049	-0.007	-0.007	0.000	0.000	0.000	0.000
701	A	703	GLU	-1	-0.812	-0.919	23.226	-0.164	-0.164	0.000	0.000	0.000	0.000
702	A	704	PHE	0	0.003	-0.027	19.465	-0.022	-0.022	0.000	0.000	0.000	0.000
703	A	705	LEU	0	-0.062	-0.025	16.428	0.017	0.017	0.000	0.000	0.000	0.000
704	A	706	PRO	0	-0.038	-0.001	18.930	0.022	0.022	0.000	0.000	0.000	0.000
705	A	707	ALA	0	0.011	-0.002	19.475	0.027	0.027	0.000	0.000	0.000	0.000
706	A	708	LEU	0	0.003	0.011	15.270	-0.020	-0.020	0.000	0.000	0.000	0.000
707	A	709	PRO	0	-0.007	0.005	15.157	0.029	0.029	0.000	0.000	0.000	0.000
708	A	710	ASP	-1	-0.838	-0.912	17.874	-0.144	-0.144	0.000	0.000	0.000	0.000
709	A	711	SER	0	-0.115	-0.092	16.470	-0.012	-0.012	0.000	0.000	0.000	0.000
710	A	712	TRP	0	-0.003	-0.007	11.772	-0.067	-0.067	0.000	0.000	0.000	0.000
711	A	713	LYS	1	0.881	0.950	14.882	0.145	0.145	0.000	0.000	0.000	0.000
712	A	714	ASP	-1	-0.840	-0.932	14.892	-0.221	-0.221	0.000	0.000	0.000	0.000
713	A	715	GLY	0	0.046	0.034	11.878	-0.048	-0.048	0.000	0.000	0.000	0.000
714	A	716	TYR	0	-0.046	-0.037	8.262	0.226	0.226	0.000	0.000	0.000	0.000
715	A	717	VAL	0	0.014	0.009	8.992	-0.195	-0.195	0.000	0.000	0.000	0.000
716	A	718	LYS	1	0.884	0.943	9.692	0.888	0.888	0.000	0.000	0.000	0.000
717	A	719	GLY	0	0.137	0.072	10.315	-0.099	-0.099	0.000	0.000	0.000	0.000
718	A	720	LEU	0	-0.003	0.018	11.245	0.036	0.036	0.000	0.000	0.000	0.000
719	A	721	ARG	1	0.820	0.902	14.019	0.276	0.276	0.000	0.000	0.000	0.000
720	A	722	GLY	0	-0.025	-0.015	17.474	0.000	0.000	0.000	0.000	0.000	0.000
721	A	723	ARG	1	0.802	0.859	20.647	0.185	0.185	0.000	0.000	0.000	0.000
722	A	724	GLY	0	0.032	0.011	23.914	-0.001	-0.001	0.000	0.000	0.000	0.000
723	A	725	GLY	0	-0.005	0.018	23.798	0.006	0.006	0.000	0.000	0.000	0.000
724	A	726	TYR	0	0.008	-0.008	21.845	0.001	0.001	0.000	0.000	0.000	0.000
725	A	727	GLU	-1	-0.910	-0.948	16.355	-0.356	-0.356	0.000	0.000	0.000	0.000
726	A	728	VAL	0	-0.034	-0.042	16.881	0.017	0.017	0.000	0.000	0.000	0.000
727	A	729	ASP	-1	-0.794	-0.878	14.383	-0.528	-0.528	0.000	0.000	0.000	0.000
728	A	730	LEU	0	-0.020	-0.012	14.440	0.066	0.066	0.000	0.000	0.000	0.000
729	A	731	ALA	0	0.020	0.005	14.267	-0.082	-0.082	0.000	0.000	0.000	0.000
730	A	732	TRP	0	-0.018	-0.021	11.836	0.048	0.048	0.000	0.000	0.000	0.000
731	A	733	THR	0	0.035	0.004	16.596	-0.022	-0.022	0.000	0.000	0.000	0.000
732	A	734	ASN	0	-0.025	-0.035	18.934	0.026	0.026	0.000	0.000	0.000	0.000
733	A	735	GLY	0	-0.026	-0.013	19.214	0.022	0.022	0.000	0.000	0.000	0.000
734	A	736	ALA	0	0.014	0.021	20.401	0.006	0.006	0.000	0.000	0.000	0.000
735	A	737	LEU	0	0.054	0.035	19.101	-0.016	-0.016	0.000	0.000	0.000	0.000
736	A	738	VAL	0	-0.050	-0.014	19.090	0.032	0.032	0.000	0.000	0.000	0.000
737	A	739	LYS	1	0.818	0.892	19.040	0.317	0.317	0.000	0.000	0.000	0.000
738	A	740	VAL	0	0.035	0.025	18.824	-0.037	-0.037	0.000	0.000	0.000	0.000
739	A	741	GLU	-1	-0.872	-0.904	18.503	-0.304	-0.304	0.000	0.000	0.000	0.000
740	A	742	ILE	0	0.027	0.015	19.154	-0.022	-0.022	0.000	0.000	0.000	0.000
741	A	743	VAL	0	0.035	0.024	20.636	0.017	0.017	0.000	0.000	0.000	0.000
742	A	744	SER	0	0.070	0.032	22.325	-0.009	-0.009	0.000	0.000	0.000	0.000
743	A	745	THR	0	-0.053	-0.025	23.494	0.011	0.011	0.000	0.000	0.000	0.000
744	A	746	LYS	1	0.844	0.888	26.216	0.133	0.133	0.000	0.000	0.000	0.000
745	A	747	THR	0	0.017	0.028	29.416	-0.008	-0.008	0.000	0.000	0.000	0.000
746	A	748	GLN	0	-0.071	-0.028	27.931	0.014	0.014	0.000	0.000	0.000	0.000
747	A	749	THR	0	0.006	-0.012	32.067	-0.001	-0.001	0.000	0.000	0.000	0.000
748	A	750	CYS	0	-0.034	-0.001	26.817	-0.007	-0.007	0.000	0.000	0.000	0.000
749	A	751	GLU	-1	-0.822	-0.898	28.806	-0.112	-0.112	0.000	0.000	0.000	0.000
750	A	752	VAL	0	-0.032	-0.019	25.222	-0.012	-0.012	0.000	0.000	0.000	0.000
751	A	753	LEU	0	0.026	0.020	25.676	0.012	0.012	0.000	0.000	0.000	0.000
752	A	754	THR	0	-0.003	-0.002	24.142	-0.016	-0.016	0.000	0.000	0.000	0.000
753	A	755	ARG	1	0.848	0.929	23.933	0.182	0.182	0.000	0.000	0.000	0.000
754	A	756	ILE	0	-0.010	-0.027	24.655	0.009	0.009	0.000	0.000	0.000	0.000
755	A	757	SER	0	0.014	0.031	27.912	-0.008	-0.008	0.000	0.000	0.000	0.000
756	A	758	MET	0	-0.003	0.007	23.325	-0.003	-0.003	0.000	0.000	0.000	0.000
757	A	759	ARG	1	0.932	0.978	28.360	0.132	0.132	0.000	0.000	0.000	0.000
758	A	760	ILE	0	0.060	0.024	27.913	-0.015	-0.015	0.000	0.000	0.000	0.000
759	A	761	THR	0	-0.048	-0.017	27.480	0.009	0.009	0.000	0.000	0.000	0.000
760	A	762	GLU	-1	-0.805	-0.890	27.559	-0.153	-0.153	0.000	0.000	0.000	0.000
761	A	763	SER	0	-0.052	-0.049	28.011	0.011	0.011	0.000	0.000	0.000	0.000
762	A	764	GLY	0	-0.077	-0.034	29.347	0.008	0.008	0.000	0.000	0.000	0.000
763	A	765	GLU	-1	-0.901	-0.936	31.152	-0.094	-0.094	0.000	0.000	0.000	0.000
764	A	766	GLU	-1	-1.000	-1.007	32.066	-0.107	-0.107	0.000	0.000	0.000	0.000
765	A	767	VAL	0	-0.021	-0.018	30.901	0.002	0.002	0.000	0.000	0.000	0.000
766	A	768	GLU	-1	-0.927	-0.967	33.216	-0.099	-0.099	0.000	0.000	0.000	0.000
767	A	769	GLY	0	-0.006	-0.020	33.181	-0.005	-0.005	0.000	0.000	0.000	0.000
768	A	770	ASP	-1	-0.978	-0.976	34.111	-0.088	-0.088	0.000	0.000	0.000	0.000
769	A	771	VAL	0	-0.041	-0.037	34.287	-0.004	-0.004	0.000	0.000	0.000	0.000
770	A	772	LEU	0	-0.039	-0.014	33.812	0.006	0.006	0.000	0.000	0.000	0.000
771	A	773	ASP	-1	-0.853	-0.925	35.489	-0.088	-0.088	0.000	0.000	0.000	0.000
772	A	774	SER	0	-0.065	-0.055	32.637	-0.006	-0.006	0.000	0.000	0.000	0.000
773	A	775	GLY	0	0.001	0.005	30.749	-0.006	-0.006	0.000	0.000	0.000	0.000
774	A	776	ARG	1	0.858	0.920	29.833	0.098	0.098	0.000	0.000	0.000	0.000
775	A	777	MET	0	-0.024	-0.008	29.212	0.009	0.009	0.000	0.000	0.000	0.000
776	A	778	SER	0	-0.029	-0.001	30.403	-0.007	-0.007	0.000	0.000	0.000	0.000
777	A	779	PHE	0	0.066	0.024	26.353	0.002	0.002	0.000	0.000	0.000	0.000
778	A	780	GLN	0	0.028	0.038	31.602	-0.006	-0.006	0.000	0.000	0.000	0.000
779	A	781	VAL	0	0.012	0.018	27.366	-0.005	-0.005	0.000	0.000	0.000	0.000
780	A	782	GLU	-1	-0.832	-0.918	30.179	-0.108	-0.108	0.000	0.000	0.000	0.000
781	A	783	LYS	1	0.906	0.935	28.304	0.121	0.121	0.000	0.000	0.000	0.000
782	A	784	GLY	0	-0.058	-0.042	25.783	0.006	0.006	0.000	0.000	0.000	0.000
783	A	785	LYS	1	0.763	0.892	25.644	0.113	0.113	0.000	0.000	0.000	0.000
784	A	786	ARG	1	0.798	0.870	17.368	0.321	0.321	0.000	0.000	0.000	0.000
785	A	787	TYR	0	0.055	0.041	24.175	0.011	0.011	0.000	0.000	0.000	0.000
786	A	788	VAL	0	-0.022	-0.018	22.374	-0.024	-0.024	0.000	0.000	0.000	0.000
787	A	789	LEU	0	0.013	0.009	23.161	0.019	0.019	0.000	0.000	0.000	0.000
788	A	790	ASN	0	-0.031	-0.028	23.404	-0.013	-0.013	0.000	0.000	0.000	0.000
789	A	791	ARG	1	0.837	0.921	22.537	0.208	0.208	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:LEU)