FMO DATABASE

FMODB ID: 8J31Y

Calculation Name: 4P71-A-Xray308

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4P71

Chain ID: A

ChEMBL ID:

UniProt ID: Q9I0A3

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	792
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-16360248.189744
FMO2-HF: Nuclear repulsion	16057674.973762
FMO2-HF: Total energy	-302573.215982
FMO2-MP2: Total energy	-303461.402713

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

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

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

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

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-24.001	-11.902	16.599	-8.648	-20.047	-0.064

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.047 / q_NPA : -0.024

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	PHE	0	-0.002	-0.008	2.278	-2.053	1.461	1.245	-1.698	-3.060	-0.008
4	A	4	SER	0	-0.028	-0.007	4.135	0.524	0.635	0.001	-0.036	-0.076	0.000
5	A	5	GLU	-1	-0.723	-0.852	7.380	-1.357	-1.357	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.897	0.933	9.512	0.572	0.572	0.000	0.000	0.000	0.000
7	A	7	TRP	0	-0.003	0.005	4.985	0.009	0.009	0.000	0.000	0.000	0.000
8	A	8	LEU	0	0.059	0.043	6.413	0.165	0.165	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.812	0.878	8.586	1.108	1.108	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.114	-0.058	11.301	0.164	0.164	0.000	0.000	0.000	0.000
11	A	11	TRP	0	0.005	0.023	9.723	0.114	0.114	0.000	0.000	0.000	0.000
12	A	12	ALA	0	0.055	0.013	11.546	0.107	0.107	0.000	0.000	0.000	0.000
13	A	13	ASN	0	-0.012	0.000	12.589	-0.165	-0.165	0.000	0.000	0.000	0.000
14	A	14	PRO	0	0.029	0.013	13.557	0.084	0.084	0.000	0.000	0.000	0.000
15	A	15	GLN	0	-0.094	-0.039	16.466	0.062	0.062	0.000	0.000	0.000	0.000
16	A	16	VAL	0	0.015	0.026	16.766	0.043	0.043	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.008	-0.005	18.035	-0.053	-0.053	0.000	0.000	0.000	0.000
18	A	18	HIS	1	0.846	0.893	12.402	0.998	0.998	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.866	-0.949	14.637	-0.771	-0.771	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.936	-0.973	16.712	-0.603	-0.603	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.028	-0.008	10.916	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	22	VAL	0	0.008	0.001	10.908	-0.153	-0.153	0.000	0.000	0.000	0.000
23	A	23	ALA	0	-0.015	0.006	12.701	-0.057	-0.057	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.916	0.948	14.683	0.739	0.739	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.021	0.014	8.460	0.054	0.054	0.000	0.000	0.000	0.000
26	A	26	SER	0	0.112	0.050	11.030	-0.099	-0.099	0.000	0.000	0.000	0.000
27	A	27	MET	0	-0.114	-0.048	12.041	0.160	0.160	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.055	-0.013	11.540	0.129	0.129	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.000	0.007	11.560	0.068	0.068	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.063	-0.030	6.583	-0.120	-0.120	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.952	-0.980	8.158	-1.178	-1.178	0.000	0.000	0.000	0.000
32	A	32	VAL	0	-0.024	-0.004	6.817	-0.669	-0.669	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.874	-0.935	6.324	-1.204	-1.204	0.000	0.000	0.000	0.000
34	A	34	ALA	0	-0.051	-0.037	7.768	0.495	0.495	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.846	-0.916	8.651	-1.479	-1.479	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.014	0.008	11.413	0.229	0.229	0.000	0.000	0.000	0.000
37	A	37	PRO	0	-0.009	-0.014	12.889	-0.089	-0.089	0.000	0.000	0.000	0.000
38	A	38	VAL	0	-0.005	0.008	11.386	0.067	0.067	0.000	0.000	0.000	0.000
39	A	39	ALA	0	-0.011	0.004	14.040	0.107	0.107	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.061	0.048	17.626	-0.037	-0.037	0.000	0.000	0.000	0.000
41	A	41	ALA	0	-0.046	-0.018	21.177	-0.011	-0.011	0.000	0.000	0.000	0.000
42	A	42	PHE	0	0.051	0.013	22.077	0.020	0.020	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.035	-0.017	26.045	-0.017	-0.017	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.029	-0.005	28.777	0.012	0.012	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.006	0.002	26.754	0.010	0.010	0.000	0.000	0.000	0.000
46	A	46	VAL	0	0.006	0.013	27.739	-0.014	-0.014	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.024	0.002	25.919	0.014	0.014	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.016	0.005	28.629	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.930	-0.978	31.126	0.006	0.006	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.042	-0.011	33.501	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	51	LEU	0	0.004	0.008	35.767	0.002	0.002	0.000	0.000	0.000	0.000
52	A	52	SER	0	0.003	-0.011	39.012	0.003	0.003	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.042	-0.029	37.953	0.002	0.002	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.878	-0.936	41.207	0.028	0.028	0.000	0.000	0.000	0.000
55	A	55	GLN	0	-0.046	-0.038	43.596	0.000	0.000	0.000	0.000	0.000	0.000
56	A	56	HIS	0	-0.026	-0.010	44.175	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	57	PRO	0	0.005	0.001	46.188	0.002	0.002	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.922	-0.955	48.904	0.026	0.026	0.000	0.000	0.000	0.000
59	A	59	ALA	0	-0.090	-0.073	45.183	0.001	0.001	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.842	-0.914	45.268	0.054	0.054	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.890	0.948	40.588	-0.075	-0.075	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.037	-0.005	39.774	0.002	0.002	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.970	1.001	39.473	-0.050	-0.050	0.000	0.000	0.000	0.000
64	A	64	VAL	0	-0.017	-0.013	40.943	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	65	CYS	0	-0.017	-0.003	38.295	0.003	0.003	0.000	0.000	0.000	0.000
66	A	66	GLN	0	0.036	0.034	40.319	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	67	VAL	0	0.042	0.009	34.794	0.003	0.003	0.000	0.000	0.000	0.000
68	A	68	SER	0	0.016	0.025	36.770	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	69	ASN	0	0.086	0.015	34.120	0.004	0.004	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.015	0.009	34.641	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	71	SER	0	-0.097	-0.038	36.131	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.954	-0.979	38.841	-0.026	-0.026	0.000	0.000	0.000	0.000
73	A	73	THR	0	-0.043	-0.026	39.162	0.002	0.002	0.000	0.000	0.000	0.000
74	A	74	PHE	0	0.043	0.023	38.245	0.000	0.000	0.000	0.000	0.000	0.000
75	A	75	GLN	0	-0.042	-0.011	40.411	0.004	0.004	0.000	0.000	0.000	0.000
76	A	76	VAL	0	0.004	-0.003	36.465	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	77	VAL	0	-0.010	-0.009	39.757	0.004	0.004	0.000	0.000	0.000	0.000
78	A	78	CYS	0	-0.041	-0.021	34.427	0.001	0.001	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.015	-0.007	36.842	0.002	0.002	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.015	0.019	32.185	0.006	0.006	0.000	0.000	0.000	0.000
81	A	81	PRO	0	0.024	0.005	32.040	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	82	ASN	0	-0.006	0.005	28.514	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	83	VAL	0	-0.024	-0.003	32.368	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.821	0.890	29.389	-0.085	-0.085	0.000	0.000	0.000	0.000
85	A	85	ALA	0	-0.025	-0.023	34.898	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	86	GLY	0	0.028	0.013	34.642	0.006	0.006	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.044	-0.012	29.123	0.001	0.001	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.850	0.929	27.825	0.003	0.003	0.000	0.000	0.000	0.000
89	A	89	ILE	0	0.002	-0.002	27.365	0.009	0.009	0.000	0.000	0.000	0.000
90	A	90	PRO	0	0.013	0.004	24.942	-0.015	-0.015	0.000	0.000	0.000	0.000
91	A	91	PHE	0	-0.030	-0.005	27.699	0.009	0.009	0.000	0.000	0.000	0.000
92	A	92	ALA	0	0.036	0.015	30.657	-0.012	-0.012	0.000	0.000	0.000	0.000
93	A	93	MET	0	0.023	0.025	31.954	0.009	0.009	0.000	0.000	0.000	0.000
94	A	94	ILE	0	-0.020	-0.014	35.182	0.000	0.000	0.000	0.000	0.000	0.000
95	A	95	GLY	0	-0.060	-0.031	37.090	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	96	ALA	0	-0.061	-0.017	31.565	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.922	-0.962	30.940	-0.055	-0.055	0.000	0.000	0.000	0.000
98	A	98	LEU	0	0.012	-0.014	28.192	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.015	-0.008	24.709	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.945	-0.967	27.000	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	101	ASP	-1	-0.941	-0.957	29.297	-0.059	-0.059	0.000	0.000	0.000	0.000
102	A	102	PHE	0	-0.008	0.013	31.296	0.009	0.009	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.951	0.970	32.669	0.049	0.049	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.001	0.022	32.585	0.009	0.009	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.923	0.943	36.262	0.018	0.018	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.934	0.987	40.059	0.013	0.013	0.000	0.000	0.000	0.000
107	A	107	ALA	0	0.016	0.012	41.654	0.001	0.001	0.000	0.000	0.000	0.000
108	A	108	LYS	1	0.914	0.947	43.477	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	109	LEU	0	0.046	0.026	40.424	0.002	0.002	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.948	0.974	45.062	-0.028	-0.028	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.047	0.027	48.151	0.001	0.001	0.000	0.000	0.000	0.000
112	A	112	VAL	0	0.020	0.022	45.705	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.971	-1.000	45.913	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	114	SER	0	0.034	0.024	39.610	0.003	0.003	0.000	0.000	0.000	0.000
115	A	115	PHE	0	-0.053	-0.063	40.868	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	116	GLY	0	0.044	0.021	36.766	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	117	MET	0	-0.046	-0.026	30.836	0.004	0.004	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.004	0.002	31.556	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	119	CYS	0	-0.002	0.010	27.180	0.001	0.001	0.000	0.000	0.000	0.000
120	A	120	SER	0	0.085	0.056	26.068	0.000	0.000	0.000	0.000	0.000	0.000
121	A	121	ALA	0	0.029	0.002	20.468	-0.018	-0.018	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.939	0.991	22.291	-0.125	-0.125	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.934	-0.974	23.763	0.029	0.029	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.003	-0.010	23.292	-0.018	-0.018	0.000	0.000	0.000	0.000
125	A	125	GLN	0	-0.051	-0.029	21.119	-0.046	-0.046	0.000	0.000	0.000	0.000
126	A	126	ILE	0	-0.035	0.000	17.551	-0.017	-0.017	0.000	0.000	0.000	0.000
127	A	127	SER	0	0.033	-0.004	16.988	0.021	0.021	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.912	-0.973	18.525	0.219	0.219	0.000	0.000	0.000	0.000
129	A	129	GLU	-1	-0.923	-0.964	20.848	0.181	0.181	0.000	0.000	0.000	0.000
130	A	130	ASN	0	0.011	-0.022	22.654	-0.041	-0.041	0.000	0.000	0.000	0.000
131	A	131	ALA	0	-0.036	0.010	26.102	-0.011	-0.011	0.000	0.000	0.000	0.000
132	A	132	GLY	0	0.003	-0.008	27.304	-0.012	-0.012	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.053	-0.037	27.064	0.000	0.000	0.000	0.000	0.000	0.000
134	A	134	LEU	0	0.026	0.005	20.843	0.013	0.013	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.792	-0.899	24.850	0.084	0.084	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.026	-0.007	22.524	0.003	0.003	0.000	0.000	0.000	0.000
137	A	137	PRO	0	0.013	0.005	21.581	0.010	0.010	0.000	0.000	0.000	0.000
138	A	138	ALA	0	0.071	0.029	24.292	-0.009	-0.009	0.000	0.000	0.000	0.000
139	A	139	ASP	-1	-0.940	-0.961	24.401	-0.021	-0.021	0.000	0.000	0.000	0.000
140	A	140	ALA	0	0.010	0.027	25.221	-0.015	-0.015	0.000	0.000	0.000	0.000
141	A	141	PRO	0	0.002	-0.006	25.327	0.006	0.006	0.000	0.000	0.000	0.000
142	A	142	VAL	0	-0.013	-0.009	28.462	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.031	0.014	31.040	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	144	GLN	0	-0.063	-0.029	24.305	-0.018	-0.018	0.000	0.000	0.000	0.000
145	A	145	ASP	-1	-0.814	-0.925	25.496	-0.137	-0.137	0.000	0.000	0.000	0.000
146	A	146	VAL	0	0.045	0.012	22.809	-0.011	-0.011	0.000	0.000	0.000	0.000
147	A	147	ARG	1	0.854	0.929	20.180	0.198	0.198	0.000	0.000	0.000	0.000
148	A	148	THR	0	-0.063	-0.026	20.269	-0.039	-0.039	0.000	0.000	0.000	0.000
149	A	149	TYR	0	0.021	0.002	20.655	-0.013	-0.013	0.000	0.000	0.000	0.000
150	A	150	LEU	0	-0.018	-0.008	18.253	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.917	-0.963	15.406	-0.372	-0.372	0.000	0.000	0.000	0.000
152	A	152	LEU	0	0.003	-0.012	15.443	-0.051	-0.051	0.000	0.000	0.000	0.000
153	A	153	ALA	0	-0.078	-0.016	17.198	-0.012	-0.012	0.000	0.000	0.000	0.000
154	A	154	ASP	-1	-0.771	-0.891	11.354	-0.945	-0.945	0.000	0.000	0.000	0.000
155	A	155	TYR	0	-0.017	-0.010	12.261	0.131	0.131	0.000	0.000	0.000	0.000
156	A	156	THR	0	-0.037	-0.017	7.679	-0.042	-0.042	0.000	0.000	0.000	0.000
157	A	157	ILE	0	-0.016	-0.021	6.500	0.383	0.383	0.000	0.000	0.000	0.000
158	A	158	GLU	-1	-0.911	-0.952	3.583	-0.440	0.093	0.007	-0.157	-0.383	0.000
159	A	159	VAL	0	-0.013	-0.012	2.960	0.625	1.996	0.073	-0.435	-1.008	0.000
160	A	160	GLY	0	0.088	0.054	2.053	-9.401	-8.622	4.345	-2.714	-2.410	-0.035
161	A	161	LEU	0	-0.091	-0.047	2.820	0.171	0.997	0.463	-0.245	-1.045	0.000
162	A	162	THR	0	0.044	0.027	5.830	0.625	0.625	0.000	0.000	0.000	0.000
163	A	163	PRO	0	-0.040	-0.047	8.845	0.092	0.092	0.000	0.000	0.000	0.000
164	A	164	ASN	0	0.057	0.020	10.570	0.072	0.072	0.000	0.000	0.000	0.000
165	A	165	ARG	1	0.809	0.897	7.946	0.844	0.844	0.000	0.000	0.000	0.000
166	A	166	GLY	0	0.046	0.016	6.974	-0.141	-0.141	0.000	0.000	0.000	0.000
167	A	167	ASP	-1	-0.790	-0.892	7.386	0.073	0.073	0.000	0.000	0.000	0.000
168	A	168	CYS	0	-0.055	-0.021	4.379	-0.114	0.052	0.000	-0.027	-0.138	0.000
169	A	169	LEU	0	0.004	0.011	2.170	-5.337	-3.061	2.709	-1.485	-3.500	-0.011
170	A	170	SER	0	0.031	0.007	2.856	2.602	3.136	1.790	-0.115	-2.210	-0.004
171	A	171	LEU	0	0.003	0.004	2.864	-2.574	-2.288	0.652	0.141	-1.078	-0.005
172	A	172	ALA	0	-0.019	-0.007	3.977	0.047	0.113	0.004	-0.001	-0.068	0.000
173	A	173	GLY	0	-0.005	-0.001	5.882	-0.029	-0.029	0.000	0.000	0.000	0.000
174	A	174	LEU	0	-0.001	-0.004	2.188	0.006	-0.705	3.547	-0.664	-2.172	-0.002
175	A	175	ALA	0	0.006	-0.006	6.084	0.204	0.204	0.000	0.000	0.000	0.000
176	A	176	ARG	1	0.914	0.960	8.613	0.459	0.459	0.000	0.000	0.000	0.000
177	A	177	GLU	-1	-0.744	-0.835	8.825	-0.843	-0.843	0.000	0.000	0.000	0.000
178	A	178	VAL	0	-0.016	0.000	9.417	0.134	0.134	0.000	0.000	0.000	0.000
179	A	179	SER	0	-0.054	-0.040	12.115	0.154	0.154	0.000	0.000	0.000	0.000
180	A	180	ALA	0	0.029	0.015	14.042	0.094	0.094	0.000	0.000	0.000	0.000
181	A	181	ILE	0	-0.092	-0.052	11.796	0.068	0.068	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.054	-0.061	14.153	0.027	0.027	0.000	0.000	0.000	0.000
183	A	183	ASP	-1	-0.976	-0.958	17.951	-0.334	-0.334	0.000	0.000	0.000	0.000
184	A	184	VAL	0	-0.005	0.011	15.820	0.037	0.037	0.000	0.000	0.000	0.000
185	A	185	PRO	0	-0.049	-0.035	17.267	-0.009	-0.009	0.000	0.000	0.000	0.000
186	A	186	LEU	0	0.032	0.016	11.486	-0.045	-0.045	0.000	0.000	0.000	0.000
187	A	187	ALA	0	-0.028	-0.013	14.760	0.080	0.080	0.000	0.000	0.000	0.000
188	A	188	PRO	0	-0.038	-0.023	12.604	-0.031	-0.031	0.000	0.000	0.000	0.000
189	A	189	VAL	0	-0.015	0.005	11.899	0.046	0.046	0.000	0.000	0.000	0.000
190	A	190	ALA	0	-0.002	-0.010	14.237	0.037	0.037	0.000	0.000	0.000	0.000
191	A	191	VAL	0	-0.069	-0.034	14.433	0.018	0.018	0.000	0.000	0.000	0.000
192	A	192	ASP	-1	-0.928	-0.951	17.629	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.006	-0.013	20.780	0.022	0.022	0.000	0.000	0.000	0.000
194	A	194	VAL	0	-0.050	-0.018	21.220	-0.017	-0.017	0.000	0.000	0.000	0.000
195	A	195	ALA	0	-0.007	-0.003	24.027	0.010	0.010	0.000	0.000	0.000	0.000
196	A	196	ALA	0	-0.013	0.000	27.785	0.006	0.006	0.000	0.000	0.000	0.000
197	A	197	GLN	0	-0.007	-0.012	28.766	-0.011	-0.011	0.000	0.000	0.000	0.000
198	A	198	HIS	0	-0.058	-0.024	29.427	-0.014	-0.014	0.000	0.000	0.000	0.000
199	A	199	ASP	-1	-0.874	-0.952	31.961	0.110	0.110	0.000	0.000	0.000	0.000
200	A	200	GLU	-1	-0.872	-0.917	31.741	0.181	0.181	0.000	0.000	0.000	0.000
201	A	201	THR	0	-0.019	-0.007	29.901	0.011	0.011	0.000	0.000	0.000	0.000
202	A	202	ARG	1	0.906	0.928	28.807	-0.207	-0.207	0.000	0.000	0.000	0.000
203	A	203	PRO	0	-0.029	0.001	29.721	0.005	0.005	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.053	0.019	26.240	0.012	0.012	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-0.924	-0.974	29.333	0.178	0.178	0.000	0.000	0.000	0.000
206	A	206	LEU	0	-0.019	-0.009	25.568	0.019	0.019	0.000	0.000	0.000	0.000
207	A	207	ALA	0	0.019	0.008	29.256	-0.017	-0.017	0.000	0.000	0.000	0.000
208	A	208	ALA	0	-0.016	-0.008	27.432	-0.012	-0.012	0.000	0.000	0.000	0.000
209	A	209	PRO	0	-0.022	-0.012	26.747	0.022	0.022	0.000	0.000	0.000	0.000
210	A	210	ALA	0	-0.038	-0.019	26.321	0.003	0.003	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.047	0.028	23.263	0.007	0.007	0.000	0.000	0.000	0.000
212	A	212	CYS	0	-0.044	-0.006	21.459	0.045	0.045	0.000	0.000	0.000	0.000
213	A	213	PRO	0	0.034	0.032	21.885	-0.027	-0.027	0.000	0.000	0.000	0.000
214	A	214	ARG	1	0.901	0.945	20.456	-0.265	-0.265	0.000	0.000	0.000	0.000
215	A	215	TYR	0	-0.028	-0.032	21.294	0.031	0.031	0.000	0.000	0.000	0.000
216	A	216	LEU	0	-0.053	-0.021	19.844	-0.044	-0.044	0.000	0.000	0.000	0.000
217	A	217	GLY	0	0.025	0.013	21.332	0.042	0.042	0.000	0.000	0.000	0.000
218	A	218	ARG	1	0.776	0.865	21.862	-0.231	-0.231	0.000	0.000	0.000	0.000
219	A	219	VAL	0	0.005	0.026	24.048	0.023	0.023	0.000	0.000	0.000	0.000
220	A	220	ILE	0	-0.031	-0.018	21.791	-0.017	-0.017	0.000	0.000	0.000	0.000
221	A	221	ARG	1	0.876	0.938	25.878	-0.142	-0.142	0.000	0.000	0.000	0.000
222	A	222	ASN	0	-0.035	-0.005	28.724	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	223	VAL	0	-0.008	0.006	24.109	-0.009	-0.009	0.000	0.000	0.000	0.000
224	A	224	ASP	-1	-0.882	-0.938	26.615	0.168	0.168	0.000	0.000	0.000	0.000
225	A	225	LEU	0	0.021	-0.019	23.125	0.003	0.003	0.000	0.000	0.000	0.000
226	A	226	SER	0	-0.091	-0.041	24.614	0.010	0.010	0.000	0.000	0.000	0.000
227	A	227	ARG	1	0.875	0.961	24.163	-0.157	-0.157	0.000	0.000	0.000	0.000
228	A	228	PRO	0	0.023	0.012	21.982	0.024	0.024	0.000	0.000	0.000	0.000
229	A	229	THR	0	0.006	-0.013	15.283	-0.027	-0.027	0.000	0.000	0.000	0.000
230	A	230	PRO	0	-0.027	0.001	16.319	-0.026	-0.026	0.000	0.000	0.000	0.000
231	A	231	LEU	0	0.068	0.013	16.343	0.018	0.018	0.000	0.000	0.000	0.000
232	A	232	TRP	0	0.037	0.017	11.879	-0.008	-0.008	0.000	0.000	0.000	0.000
233	A	233	MET	0	-0.033	0.009	11.796	-0.061	-0.061	0.000	0.000	0.000	0.000
234	A	234	VAL	0	0.021	0.012	11.383	0.052	0.052	0.000	0.000	0.000	0.000
235	A	235	GLU	-1	-0.802	-0.895	12.358	0.026	0.026	0.000	0.000	0.000	0.000
236	A	236	ARG	1	0.903	0.949	8.360	0.278	0.278	0.000	0.000	0.000	0.000
237	A	237	LEU	0	-0.001	0.008	7.596	-0.096	-0.096	0.000	0.000	0.000	0.000
238	A	238	ARG	1	0.837	0.910	8.462	0.214	0.214	0.000	0.000	0.000	0.000
239	A	239	ARG	1	0.718	0.851	8.353	0.448	0.448	0.000	0.000	0.000	0.000
240	A	240	SER	0	0.004	-0.006	4.333	-1.341	-1.233	0.000	-0.020	-0.089	0.000
241	A	241	ASP	-1	-0.865	-0.913	5.666	2.651	2.651	0.000	0.000	0.000	0.000
242	A	242	ILE	0	-0.036	-0.020	6.412	0.135	0.135	0.000	0.000	0.000	0.000
243	A	243	ARG	1	0.912	0.941	9.897	-1.000	-1.000	0.000	0.000	0.000	0.000
244	A	244	SER	0	-0.073	-0.040	13.577	0.029	0.029	0.000	0.000	0.000	0.000
245	A	245	ILE	0	-0.052	-0.034	15.005	-0.019	-0.019	0.000	0.000	0.000	0.000
246	A	246	ASP	-1	-0.800	-0.913	17.231	0.458	0.458	0.000	0.000	0.000	0.000
247	A	247	PRO	0	0.018	0.015	17.149	0.055	0.055	0.000	0.000	0.000	0.000
248	A	248	VAL	0	0.014	0.006	16.514	0.026	0.026	0.000	0.000	0.000	0.000
249	A	249	VAL	0	0.014	0.002	14.251	0.061	0.061	0.000	0.000	0.000	0.000
250	A	250	ASP	-1	-0.727	-0.839	12.814	0.733	0.733	0.000	0.000	0.000	0.000
251	A	251	VAL	0	-0.007	-0.015	11.724	0.040	0.040	0.000	0.000	0.000	0.000
252	A	252	THR	0	-0.047	-0.022	11.761	0.054	0.054	0.000	0.000	0.000	0.000
253	A	253	ASN	0	0.037	0.024	9.181	0.299	0.299	0.000	0.000	0.000	0.000
254	A	254	TYR	0	-0.047	-0.036	7.625	0.166	0.166	0.000	0.000	0.000	0.000
255	A	255	VAL	0	0.006	-0.012	7.330	-0.111	-0.111	0.000	0.000	0.000	0.000
256	A	256	MET	0	-0.036	0.011	6.838	-0.104	-0.104	0.000	0.000	0.000	0.000
257	A	257	ILE	0	0.011	0.012	2.396	-0.275	0.592	0.519	-0.221	-1.165	-0.001
258	A	258	GLU	-1	-0.754	-0.853	3.241	-2.305	-1.494	0.063	-0.428	-0.445	-0.004
259	A	259	LEU	0	-0.062	-0.063	5.998	-0.240	-0.240	0.000	0.000	0.000	0.000
260	A	260	GLY	0	0.046	0.029	6.520	-0.083	-0.083	0.000	0.000	0.000	0.000
261	A	261	GLN	0	-0.089	-0.052	7.353	-0.077	-0.077	0.000	0.000	0.000	0.000
262	A	262	PRO	0	-0.019	-0.006	9.934	0.003	0.003	0.000	0.000	0.000	0.000
263	A	263	MET	0	-0.044	-0.025	11.324	-0.252	-0.252	0.000	0.000	0.000	0.000
264	A	264	HIS	0	0.031	0.020	14.077	0.113	0.113	0.000	0.000	0.000	0.000
265	A	265	ALA	0	0.012	0.003	17.007	-0.072	-0.072	0.000	0.000	0.000	0.000
266	A	266	PHE	0	-0.016	-0.002	19.890	0.022	0.022	0.000	0.000	0.000	0.000
267	A	267	ASP	-1	-0.751	-0.876	23.361	0.257	0.257	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.068	-0.052	26.337	-0.007	-0.007	0.000	0.000	0.000	0.000
269	A	269	ALA	0	-0.049	-0.021	28.422	-0.011	-0.011	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.900	-0.945	28.147	0.259	0.259	0.000	0.000	0.000	0.000
271	A	271	ILE	0	-0.091	-0.025	25.871	0.002	0.002	0.000	0.000	0.000	0.000
272	A	272	ASN	0	-0.062	-0.047	30.287	-0.031	-0.031	0.000	0.000	0.000	0.000
273	A	273	GLY	0	-0.028	-0.029	33.759	0.001	0.001	0.000	0.000	0.000	0.000
274	A	274	GLY	0	-0.010	-0.019	30.800	-0.006	-0.006	0.000	0.000	0.000	0.000
275	A	275	VAL	0	0.023	0.020	25.392	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	276	ARG	1	0.869	0.944	28.777	-0.227	-0.227	0.000	0.000	0.000	0.000
277	A	277	VAL	0	0.032	0.018	24.454	0.018	0.018	0.000	0.000	0.000	0.000
278	A	278	ARG	1	0.822	0.886	27.210	-0.293	-0.293	0.000	0.000	0.000	0.000
279	A	279	MET	0	0.003	0.010	25.892	0.032	0.032	0.000	0.000	0.000	0.000
280	A	280	ALA	0	-0.003	0.002	27.923	-0.013	-0.013	0.000	0.000	0.000	0.000
281	A	281	GLU	-1	-0.940	-0.969	29.702	0.204	0.204	0.000	0.000	0.000	0.000
282	A	282	ASP	-1	-0.914	-0.985	32.207	0.233	0.233	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.055	-0.019	32.404	-0.013	-0.013	0.000	0.000	0.000	0.000
284	A	284	GLU	-1	-0.809	-0.871	30.949	0.272	0.272	0.000	0.000	0.000	0.000
285	A	285	LYS	1	0.861	0.910	30.540	-0.247	-0.247	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.041	-0.012	24.759	-0.007	-0.007	0.000	0.000	0.000	0.000
287	A	287	VAL	0	0.010	0.020	27.281	0.011	0.011	0.000	0.000	0.000	0.000
288	A	288	LEU	0	-0.016	-0.023	20.795	0.009	0.009	0.000	0.000	0.000	0.000
289	A	289	LEU	0	0.029	0.007	18.371	-0.024	-0.024	0.000	0.000	0.000	0.000
290	A	290	ASP	-1	-0.860	-0.928	20.005	0.619	0.619	0.000	0.000	0.000	0.000
291	A	291	GLY	0	0.033	0.022	22.094	-0.031	-0.031	0.000	0.000	0.000	0.000
292	A	292	GLN	0	-0.103	-0.060	20.445	-0.067	-0.067	0.000	0.000	0.000	0.000
293	A	293	GLU	-1	-0.894	-0.940	25.294	0.279	0.279	0.000	0.000	0.000	0.000
294	A	294	ILE	0	-0.008	0.003	23.115	-0.015	-0.015	0.000	0.000	0.000	0.000
295	A	295	THR	0	-0.052	-0.035	26.826	-0.026	-0.026	0.000	0.000	0.000	0.000
296	A	296	LEU	0	-0.020	-0.020	25.288	0.008	0.008	0.000	0.000	0.000	0.000
297	A	297	ARG	1	0.908	0.954	23.596	-0.371	-0.371	0.000	0.000	0.000	0.000
298	A	298	ALA	0	0.036	0.017	28.360	0.017	0.017	0.000	0.000	0.000	0.000
299	A	299	ASP	-1	-0.921	-0.957	25.634	0.310	0.310	0.000	0.000	0.000	0.000
300	A	300	THR	0	-0.008	0.020	22.932	0.034	0.034	0.000	0.000	0.000	0.000
301	A	301	LEU	0	0.039	0.015	22.018	-0.025	-0.025	0.000	0.000	0.000	0.000
302	A	302	VAL	0	-0.024	-0.009	23.183	0.049	0.049	0.000	0.000	0.000	0.000
303	A	303	ILE	0	-0.019	0.010	20.884	-0.031	-0.031	0.000	0.000	0.000	0.000
304	A	304	ALA	0	0.018	0.013	25.054	0.005	0.005	0.000	0.000	0.000	0.000
305	A	305	ASP	-1	-0.681	-0.811	28.594	0.258	0.258	0.000	0.000	0.000	0.000
306	A	306	HIS	1	0.756	0.858	30.977	-0.217	-0.217	0.000	0.000	0.000	0.000
307	A	307	GLN	0	-0.034	-0.014	34.076	-0.010	-0.010	0.000	0.000	0.000	0.000
308	A	308	ARG	1	0.957	0.977	31.125	-0.263	-0.263	0.000	0.000	0.000	0.000
309	A	309	ALA	0	0.032	0.017	27.995	0.007	0.007	0.000	0.000	0.000	0.000
310	A	310	LEU	0	-0.039	-0.021	25.803	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	311	ALA	0	0.038	0.019	21.397	0.026	0.026	0.000	0.000	0.000	0.000
312	A	312	ILE	0	0.025	0.023	20.873	-0.043	-0.043	0.000	0.000	0.000	0.000
313	A	313	ALA	0	-0.009	-0.021	19.915	0.079	0.079	0.000	0.000	0.000	0.000
314	A	314	GLY	0	0.038	0.018	16.383	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	315	VAL	0	-0.046	-0.023	14.983	0.168	0.168	0.000	0.000	0.000	0.000
316	A	316	MET	0	0.014	0.003	15.774	0.117	0.117	0.000	0.000	0.000	0.000
317	A	317	GLY	0	0.051	0.037	18.384	-0.083	-0.083	0.000	0.000	0.000	0.000
318	A	318	GLY	0	0.022	0.004	20.880	0.009	0.009	0.000	0.000	0.000	0.000
319	A	319	GLU	-1	-0.983	-0.994	24.137	0.369	0.369	0.000	0.000	0.000	0.000
320	A	320	HIS	0	-0.056	-0.030	26.109	-0.005	-0.005	0.000	0.000	0.000	0.000
321	A	321	SER	0	-0.013	-0.013	24.889	0.000	0.000	0.000	0.000	0.000	0.000
322	A	322	GLY	0	0.030	0.021	23.001	0.002	0.002	0.000	0.000	0.000	0.000
323	A	323	VAL	0	-0.020	-0.014	21.723	-0.037	-0.037	0.000	0.000	0.000	0.000
324	A	324	SER	0	0.024	0.008	23.981	0.006	0.006	0.000	0.000	0.000	0.000
325	A	325	ASP	-1	-0.913	-0.962	26.621	0.266	0.266	0.000	0.000	0.000	0.000
326	A	326	SER	0	-0.071	-0.040	28.885	-0.017	-0.017	0.000	0.000	0.000	0.000
327	A	327	THR	0	-0.059	-0.016	25.365	-0.007	-0.007	0.000	0.000	0.000	0.000
328	A	328	ARG	1	0.964	0.984	28.443	-0.185	-0.185	0.000	0.000	0.000	0.000
329	A	329	ASP	-1	-0.863	-0.934	27.898	0.186	0.186	0.000	0.000	0.000	0.000
330	A	330	LEU	0	0.028	0.020	21.396	0.019	0.019	0.000	0.000	0.000	0.000
331	A	331	PHE	0	-0.004	-0.019	23.889	-0.036	-0.036	0.000	0.000	0.000	0.000
332	A	332	LEU	0	-0.016	-0.006	18.230	0.037	0.037	0.000	0.000	0.000	0.000
333	A	333	GLU	-1	-0.783	-0.895	18.611	0.549	0.549	0.000	0.000	0.000	0.000
334	A	334	ALA	0	0.013	0.001	16.288	0.080	0.080	0.000	0.000	0.000	0.000
335	A	335	ALA	0	-0.006	0.001	16.782	-0.080	-0.080	0.000	0.000	0.000	0.000
336	A	336	PHE	0	0.009	0.007	16.234	0.066	0.066	0.000	0.000	0.000	0.000
337	A	337	PHE	0	0.032	-0.008	16.751	-0.067	-0.067	0.000	0.000	0.000	0.000
338	A	338	ASP	-1	-0.834	-0.932	17.455	0.323	0.323	0.000	0.000	0.000	0.000
339	A	339	THR	0	0.031	0.017	14.607	0.018	0.018	0.000	0.000	0.000	0.000
340	A	340	ILE	0	-0.049	-0.018	17.173	0.010	0.010	0.000	0.000	0.000	0.000
341	A	341	ALA	0	-0.046	-0.020	20.377	0.002	0.002	0.000	0.000	0.000	0.000
342	A	342	LEU	0	0.004	-0.011	15.753	0.007	0.007	0.000	0.000	0.000	0.000
343	A	343	ALA	0	-0.012	0.011	16.905	0.045	0.045	0.000	0.000	0.000	0.000
344	A	344	GLY	0	-0.038	-0.018	16.612	-0.052	-0.052	0.000	0.000	0.000	0.000
345	A	345	LYS	1	0.839	0.920	18.017	-0.376	-0.376	0.000	0.000	0.000	0.000
346	A	346	ALA	0	0.058	0.048	15.312	-0.022	-0.022	0.000	0.000	0.000	0.000
347	A	347	ARG	1	1.018	1.011	14.811	-0.587	-0.587	0.000	0.000	0.000	0.000
348	A	348	SER	0	-0.087	-0.041	17.598	-0.054	-0.054	0.000	0.000	0.000	0.000
349	A	349	TYR	0	-0.034	-0.036	20.383	-0.061	-0.061	0.000	0.000	0.000	0.000
350	A	350	GLY	0	-0.030	-0.005	19.325	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	351	LEU	0	-0.024	-0.016	16.910	0.040	0.040	0.000	0.000	0.000	0.000
352	A	352	HIS	0	-0.035	-0.027	8.020	-0.290	-0.290	0.000	0.000	0.000	0.000
353	A	353	THR	0	-0.001	-0.007	11.690	0.090	0.090	0.000	0.000	0.000	0.000
354	A	354	ASP	-1	-0.855	-0.929	7.379	4.354	4.354	0.000	0.000	0.000	0.000
355	A	355	SER	0	0.000	-0.018	8.882	0.187	0.187	0.000	0.000	0.000	0.000
356	A	356	SER	0	0.061	0.027	11.466	-0.046	-0.046	0.000	0.000	0.000	0.000
357	A	357	HIS	0	-0.024	-0.002	5.804	-0.120	-0.120	0.000	0.000	0.000	0.000
358	A	358	ARG	1	0.892	0.933	3.149	-11.192	-10.630	1.181	-0.543	-1.200	0.006
359	A	359	PHE	0	-0.004	-0.005	9.002	-0.296	-0.296	0.000	0.000	0.000	0.000
360	A	360	GLU	-1	-0.903	-0.945	12.337	0.539	0.539	0.000	0.000	0.000	0.000
361	A	361	ARG	1	0.798	0.909	8.096	-0.681	-0.681	0.000	0.000	0.000	0.000
362	A	362	GLY	0	0.003	0.018	10.955	-0.181	-0.181	0.000	0.000	0.000	0.000
363	A	363	VAL	0	-0.007	0.006	10.689	0.108	0.108	0.000	0.000	0.000	0.000
364	A	364	ASP	-1	-0.774	-0.896	12.323	0.059	0.059	0.000	0.000	0.000	0.000
365	A	365	SER	0	0.028	0.014	14.223	0.019	0.019	0.000	0.000	0.000	0.000
366	A	366	GLN	0	-0.095	-0.057	17.066	-0.014	-0.014	0.000	0.000	0.000	0.000
367	A	367	LEU	0	-0.017	0.016	10.609	-0.044	-0.044	0.000	0.000	0.000	0.000
368	A	368	ALA	0	0.044	0.015	15.382	-0.007	-0.007	0.000	0.000	0.000	0.000
369	A	369	ARG	1	0.949	0.966	16.747	-0.169	-0.169	0.000	0.000	0.000	0.000
370	A	370	LYS	1	0.954	0.990	13.112	0.013	0.013	0.000	0.000	0.000	0.000
371	A	371	ALA	0	0.046	0.014	12.935	-0.021	-0.021	0.000	0.000	0.000	0.000
372	A	372	MET	0	0.032	0.030	14.241	0.000	0.000	0.000	0.000	0.000	0.000
373	A	373	GLU	-1	-0.841	-0.905	17.524	0.146	0.146	0.000	0.000	0.000	0.000
374	A	374	ARG	1	0.817	0.892	11.994	-0.069	-0.069	0.000	0.000	0.000	0.000
375	A	375	ALA	0	0.046	0.005	14.733	-0.015	-0.015	0.000	0.000	0.000	0.000
376	A	376	THR	0	0.001	-0.016	15.834	-0.015	-0.015	0.000	0.000	0.000	0.000
377	A	377	ARG	1	0.935	0.972	18.138	-0.092	-0.092	0.000	0.000	0.000	0.000
378	A	378	LEU	0	-0.002	0.008	13.110	-0.016	-0.016	0.000	0.000	0.000	0.000
379	A	379	ILE	0	0.052	0.024	17.470	-0.005	-0.005	0.000	0.000	0.000	0.000
380	A	380	LEU	0	-0.046	-0.016	19.586	-0.015	-0.015	0.000	0.000	0.000	0.000
381	A	381	ASP	-1	-0.926	-0.962	19.743	0.073	0.073	0.000	0.000	0.000	0.000
382	A	382	ILE	0	-0.099	-0.051	17.438	-0.015	-0.015	0.000	0.000	0.000	0.000
383	A	383	VAL	0	-0.032	-0.020	20.910	-0.004	-0.004	0.000	0.000	0.000	0.000
384	A	384	GLY	0	-0.028	-0.002	23.520	-0.011	-0.011	0.000	0.000	0.000	0.000
385	A	385	GLY	0	0.077	0.039	24.857	0.020	0.020	0.000	0.000	0.000	0.000
386	A	386	GLU	-1	-0.982	-1.017	27.352	0.119	0.119	0.000	0.000	0.000	0.000
387	A	387	PRO	0	-0.009	0.008	24.826	0.016	0.016	0.000	0.000	0.000	0.000
388	A	388	GLY	0	0.072	0.049	26.729	-0.018	-0.018	0.000	0.000	0.000	0.000
389	A	389	PRO	0	-0.014	-0.017	26.961	0.005	0.005	0.000	0.000	0.000	0.000
390	A	390	ILE	0	-0.051	-0.019	21.911	0.015	0.015	0.000	0.000	0.000	0.000
391	A	391	VAL	0	-0.024	-0.006	25.591	-0.021	-0.021	0.000	0.000	0.000	0.000
392	A	392	GLU	-1	-0.842	-0.939	23.492	0.221	0.221	0.000	0.000	0.000	0.000
393	A	393	GLN	0	-0.048	-0.005	25.572	-0.032	-0.032	0.000	0.000	0.000	0.000
394	A	394	VAL	0	0.034	-0.006	25.012	0.026	0.026	0.000	0.000	0.000	0.000
395	A	395	SER	0	-0.055	-0.030	26.842	-0.026	-0.026	0.000	0.000	0.000	0.000
396	A	396	GLU	-1	-0.866	-0.954	27.580	0.130	0.130	0.000	0.000	0.000	0.000
397	A	397	ALA	0	-0.059	-0.030	28.466	-0.004	-0.004	0.000	0.000	0.000	0.000
398	A	398	HIS	0	0.019	0.022	26.601	-0.004	-0.004	0.000	0.000	0.000	0.000
399	A	399	LEU	0	0.027	0.031	22.906	0.022	0.022	0.000	0.000	0.000	0.000
400	A	400	PRO	0	-0.001	0.021	19.892	-0.025	-0.025	0.000	0.000	0.000	0.000
401	A	401	LYS	1	0.814	0.886	22.823	-0.131	-0.131	0.000	0.000	0.000	0.000
402	A	402	VAL	0	0.028	0.026	20.585	0.001	0.001	0.000	0.000	0.000	0.000
403	A	403	ALA	0	-0.038	-0.017	23.951	-0.009	-0.009	0.000	0.000	0.000	0.000
404	A	404	PRO	0	-0.011	-0.007	26.105	-0.009	-0.009	0.000	0.000	0.000	0.000
405	A	405	ILE	0	-0.004	0.011	22.872	0.004	0.004	0.000	0.000	0.000	0.000
406	A	406	THR	0	-0.015	0.004	27.253	-0.006	-0.006	0.000	0.000	0.000	0.000
407	A	407	LEU	0	-0.003	0.009	25.543	-0.003	-0.003	0.000	0.000	0.000	0.000
408	A	408	ARG	1	0.852	0.909	28.884	0.110	0.110	0.000	0.000	0.000	0.000
409	A	409	ALA	0	0.058	0.021	30.872	-0.010	-0.010	0.000	0.000	0.000	0.000
410	A	410	GLU	-1	-0.893	-0.932	31.950	-0.132	-0.132	0.000	0.000	0.000	0.000
411	A	411	ARG	1	0.886	0.922	30.210	0.119	0.119	0.000	0.000	0.000	0.000
412	A	412	VAL	0	0.045	0.034	26.436	-0.007	-0.007	0.000	0.000	0.000	0.000
413	A	413	THR	0	-0.009	-0.009	29.154	-0.011	-0.011	0.000	0.000	0.000	0.000
414	A	414	GLN	0	-0.120	-0.052	31.855	0.001	0.001	0.000	0.000	0.000	0.000
415	A	415	MET	0	-0.040	-0.020	26.204	0.000	0.000	0.000	0.000	0.000	0.000
416	A	416	LEU	0	0.028	0.017	24.798	-0.009	-0.009	0.000	0.000	0.000	0.000
417	A	417	GLY	0	-0.048	-0.009	28.270	-0.006	-0.006	0.000	0.000	0.000	0.000
418	A	418	MET	0	-0.040	-0.036	29.437	0.003	0.003	0.000	0.000	0.000	0.000
419	A	419	PRO	0	-0.020	0.004	30.746	-0.005	-0.005	0.000	0.000	0.000	0.000
420	A	420	LEU	0	0.030	0.018	25.600	-0.007	-0.007	0.000	0.000	0.000	0.000
421	A	421	ASP	-1	-0.894	-0.952	29.871	-0.202	-0.202	0.000	0.000	0.000	0.000
422	A	422	ALA	0	0.010	-0.004	29.360	-0.012	-0.012	0.000	0.000	0.000	0.000
423	A	423	ALA	0	-0.008	-0.004	29.075	-0.004	-0.004	0.000	0.000	0.000	0.000
424	A	424	GLU	-1	-0.841	-0.908	25.412	-0.348	-0.348	0.000	0.000	0.000	0.000
425	A	425	ILE	0	-0.001	-0.009	24.856	-0.020	-0.020	0.000	0.000	0.000	0.000
426	A	426	VAL	0	-0.014	-0.012	24.256	-0.012	-0.012	0.000	0.000	0.000	0.000
427	A	427	ARG	1	0.885	0.937	21.896	0.362	0.362	0.000	0.000	0.000	0.000
428	A	428	LEU	0	-0.003	-0.002	20.089	-0.022	-0.022	0.000	0.000	0.000	0.000
429	A	429	LEU	0	0.023	0.002	19.457	-0.025	-0.025	0.000	0.000	0.000	0.000
430	A	430	GLN	0	-0.016	-0.022	19.745	0.021	0.021	0.000	0.000	0.000	0.000
431	A	431	ALA	0	0.002	0.025	17.748	0.009	0.009	0.000	0.000	0.000	0.000
432	A	432	LEU	0	-0.023	0.003	14.177	-0.041	-0.041	0.000	0.000	0.000	0.000
433	A	433	GLU	-1	-0.925	-0.972	14.571	-0.222	-0.222	0.000	0.000	0.000	0.000
434	A	434	LEU	0	-0.048	-0.011	18.066	0.052	0.052	0.000	0.000	0.000	0.000
435	A	435	THR	0	-0.060	-0.033	20.585	0.003	0.003	0.000	0.000	0.000	0.000
436	A	436	VAL	0	0.013	0.017	23.889	0.015	0.015	0.000	0.000	0.000	0.000
437	A	437	VAL	0	0.002	0.003	26.355	0.004	0.004	0.000	0.000	0.000	0.000
438	A	438	ALA	0	-0.019	-0.011	30.096	0.001	0.001	0.000	0.000	0.000	0.000
439	A	439	ASP	-1	-0.933	-0.970	33.010	-0.067	-0.067	0.000	0.000	0.000	0.000
440	A	440	GLY	0	0.010	0.005	34.961	0.003	0.003	0.000	0.000	0.000	0.000
441	A	441	GLU	-1	-0.978	-1.006	36.529	-0.121	-0.121	0.000	0.000	0.000	0.000
442	A	442	GLY	0	0.007	0.012	34.627	0.001	0.001	0.000	0.000	0.000	0.000
443	A	443	GLN	0	-0.056	-0.032	32.701	-0.003	-0.003	0.000	0.000	0.000	0.000
444	A	444	TRP	0	-0.016	0.000	28.919	-0.002	-0.002	0.000	0.000	0.000	0.000
445	A	445	SER	0	0.027	0.001	29.499	0.005	0.005	0.000	0.000	0.000	0.000
446	A	446	VAL	0	0.005	-0.011	22.952	-0.006	-0.006	0.000	0.000	0.000	0.000
447	A	447	GLY	0	-0.022	0.001	24.130	0.015	0.015	0.000	0.000	0.000	0.000
448	A	448	VAL	0	0.027	0.001	18.454	-0.030	-0.030	0.000	0.000	0.000	0.000
449	A	449	PRO	0	0.015	0.027	16.261	0.039	0.039	0.000	0.000	0.000	0.000
450	A	450	SER	0	-0.008	-0.042	16.578	-0.014	-0.014	0.000	0.000	0.000	0.000
451	A	451	HIS	0	-0.003	-0.008	11.717	0.088	0.088	0.000	0.000	0.000	0.000
452	A	452	ARG	1	0.803	0.910	12.422	0.440	0.440	0.000	0.000	0.000	0.000
453	A	453	PHE	0	-0.001	-0.009	13.523	0.044	0.044	0.000	0.000	0.000	0.000
454	A	454	ASP	-1	-0.862	-0.927	14.098	-0.286	-0.286	0.000	0.000	0.000	0.000
455	A	455	ILE	0	-0.021	0.009	16.209	-0.020	-0.020	0.000	0.000	0.000	0.000
456	A	456	SER	0	-0.029	-0.030	18.829	0.043	0.043	0.000	0.000	0.000	0.000
457	A	457	LEU	0	-0.052	-0.021	22.462	0.010	0.010	0.000	0.000	0.000	0.000
458	A	458	GLU	-1	-0.735	-0.887	23.542	-0.149	-0.149	0.000	0.000	0.000	0.000
459	A	459	VAL	0	-0.010	-0.018	23.355	-0.019	-0.019	0.000	0.000	0.000	0.000
460	A	460	ASP	-1	-0.703	-0.856	19.571	-0.189	-0.189	0.000	0.000	0.000	0.000
461	A	461	LEU	0	0.003	0.008	19.841	-0.041	-0.041	0.000	0.000	0.000	0.000
462	A	462	ILE	0	-0.036	-0.030	21.696	-0.028	-0.028	0.000	0.000	0.000	0.000
463	A	463	GLU	-1	-0.884	-0.941	16.655	-0.545	-0.545	0.000	0.000	0.000	0.000
464	A	464	GLU	-1	-0.783	-0.904	15.266	-0.613	-0.613	0.000	0.000	0.000	0.000
465	A	465	LEU	0	-0.037	-0.012	18.521	-0.038	-0.038	0.000	0.000	0.000	0.000
466	A	466	ALA	0	-0.044	-0.020	21.015	-0.016	-0.016	0.000	0.000	0.000	0.000
467	A	467	ARG	1	0.802	0.894	11.961	0.856	0.856	0.000	0.000	0.000	0.000
468	A	468	LEU	0	-0.024	-0.011	14.903	-0.053	-0.053	0.000	0.000	0.000	0.000
469	A	469	TYR	0	-0.039	-0.006	18.282	0.006	0.006	0.000	0.000	0.000	0.000
470	A	470	GLY	0	0.032	-0.005	19.865	-0.007	-0.007	0.000	0.000	0.000	0.000
471	A	471	TYR	0	0.003	-0.015	18.655	0.054	0.054	0.000	0.000	0.000	0.000
472	A	472	ASN	0	-0.032	-0.023	20.448	0.070	0.070	0.000	0.000	0.000	0.000
473	A	473	ARG	1	0.862	0.953	23.486	0.406	0.406	0.000	0.000	0.000	0.000
474	A	474	LEU	0	-0.023	0.005	23.550	0.032	0.032	0.000	0.000	0.000	0.000
475	A	475	PRO	0	-0.021	-0.002	26.717	0.006	0.006	0.000	0.000	0.000	0.000
476	A	476	VAL	0	0.031	0.021	29.131	-0.004	-0.004	0.000	0.000	0.000	0.000
477	A	477	ARG	1	0.915	0.959	31.418	0.169	0.169	0.000	0.000	0.000	0.000
478	A	478	TYR	0	0.034	0.011	33.546	-0.002	-0.002	0.000	0.000	0.000	0.000
479	A	479	PRO	0	-0.022	-0.008	34.413	0.006	0.006	0.000	0.000	0.000	0.000
480	A	480	GLN	0	0.014	0.014	37.110	0.005	0.005	0.000	0.000	0.000	0.000
481	A	481	ALA	0	0.032	-0.003	40.505	0.002	0.002	0.000	0.000	0.000	0.000
482	A	482	ARG	1	0.926	0.972	42.829	0.078	0.078	0.000	0.000	0.000	0.000
483	A	483	LEU	0	0.023	0.006	43.060	0.003	0.003	0.000	0.000	0.000	0.000
484	A	484	ALA	0	0.024	0.016	47.123	0.001	0.001	0.000	0.000	0.000	0.000
485	A	485	PRO	0	-0.004	-0.008	49.491	0.000	0.000	0.000	0.000	0.000	0.000
486	A	486	ASN	0	-0.045	-0.020	47.196	0.004	0.004	0.000	0.000	0.000	0.000
487	A	487	ASN	0	0.041	0.006	50.313	-0.003	-0.003	0.000	0.000	0.000	0.000
488	A	488	LYS	1	0.946	0.990	44.612	0.049	0.049	0.000	0.000	0.000	0.000
489	A	489	PRO	0	0.012	-0.009	51.337	0.000	0.000	0.000	0.000	0.000	0.000
490	A	490	GLU	-1	-0.904	-0.961	54.091	-0.030	-0.030	0.000	0.000	0.000	0.000
491	A	491	ALA	0	-0.013	0.013	56.167	0.000	0.000	0.000	0.000	0.000	0.000
492	A	492	ARG	1	0.932	0.964	49.068	0.027	0.027	0.000	0.000	0.000	0.000
493	A	493	ALA	0	0.012	0.017	52.867	-0.002	-0.002	0.000	0.000	0.000	0.000
494	A	494	ALA	0	-0.020	-0.013	47.429	0.001	0.001	0.000	0.000	0.000	0.000
495	A	495	LEU	0	0.093	0.036	42.815	-0.001	-0.001	0.000	0.000	0.000	0.000
496	A	496	PRO	0	-0.065	-0.055	43.548	0.000	0.000	0.000	0.000	0.000	0.000
497	A	497	LEU	0	0.004	0.005	45.625	-0.001	-0.001	0.000	0.000	0.000	0.000
498	A	498	LEU	0	0.062	0.030	48.819	0.000	0.000	0.000	0.000	0.000	0.000
499	A	499	ARG	1	0.975	1.004	41.161	0.036	0.036	0.000	0.000	0.000	0.000
500	A	500	ARG	1	0.956	0.972	44.074	0.044	0.044	0.000	0.000	0.000	0.000
501	A	501	LEU	0	-0.001	0.024	48.709	0.000	0.000	0.000	0.000	0.000	0.000
502	A	502	LEU	0	0.048	0.011	48.779	0.001	0.001	0.000	0.000	0.000	0.000
503	A	503	VAL	0	-0.007	0.012	46.278	0.001	0.001	0.000	0.000	0.000	0.000
504	A	504	ALA	0	-0.020	-0.012	49.280	0.001	0.001	0.000	0.000	0.000	0.000
505	A	505	ARG	1	0.814	0.905	52.702	0.013	0.013	0.000	0.000	0.000	0.000
506	A	506	GLY	0	0.005	0.007	52.143	0.003	0.003	0.000	0.000	0.000	0.000
507	A	507	TYR	0	-0.118	-0.066	48.513	0.003	0.003	0.000	0.000	0.000	0.000
508	A	508	GLN	0	-0.025	-0.017	43.597	-0.006	-0.006	0.000	0.000	0.000	0.000
509	A	509	GLU	-1	-0.947	-0.980	40.474	-0.025	-0.025	0.000	0.000	0.000	0.000
510	A	510	ALA	0	-0.033	-0.014	40.406	0.000	0.000	0.000	0.000	0.000	0.000
511	A	511	ILE	0	0.012	-0.006	35.101	-0.001	-0.001	0.000	0.000	0.000	0.000
512	A	512	THR	0	-0.096	-0.065	36.881	0.004	0.004	0.000	0.000	0.000	0.000
513	A	513	PHE	0	0.027	0.011	30.139	-0.003	-0.003	0.000	0.000	0.000	0.000
514	A	514	SER	0	-0.027	-0.023	34.939	-0.001	-0.001	0.000	0.000	0.000	0.000
515	A	515	PHE	0	-0.004	0.008	29.970	0.000	0.000	0.000	0.000	0.000	0.000
516	A	516	ILE	0	-0.030	-0.024	36.027	-0.001	-0.001	0.000	0.000	0.000	0.000
517	A	517	ASP	-1	-0.808	-0.921	38.448	0.072	0.072	0.000	0.000	0.000	0.000
518	A	518	PRO	0	-0.008	-0.006	38.916	-0.006	-0.006	0.000	0.000	0.000	0.000
519	A	519	ALA	0	0.091	0.064	42.052	-0.004	-0.004	0.000	0.000	0.000	0.000
520	A	520	LEU	0	-0.042	-0.027	42.354	-0.005	-0.005	0.000	0.000	0.000	0.000
521	A	521	PHE	0	0.000	-0.018	42.906	-0.004	-0.004	0.000	0.000	0.000	0.000
522	A	522	GLU	-1	-0.899	-0.956	44.968	0.054	0.054	0.000	0.000	0.000	0.000
523	A	523	LEU	0	-0.110	-0.041	47.625	-0.003	-0.003	0.000	0.000	0.000	0.000
524	A	524	PHE	0	-0.039	-0.038	47.470	-0.003	-0.003	0.000	0.000	0.000	0.000
525	A	525	ASP	-1	-0.837	-0.894	47.994	0.028	0.028	0.000	0.000	0.000	0.000
526	A	526	PRO	0	0.024	0.017	49.431	0.003	0.003	0.000	0.000	0.000	0.000
527	A	527	GLY	0	-0.048	-0.025	51.528	-0.002	-0.002	0.000	0.000	0.000	0.000
528	A	528	THR	0	-0.066	-0.032	47.220	0.001	0.001	0.000	0.000	0.000	0.000
529	A	529	GLN	0	-0.012	-0.005	44.618	0.005	0.005	0.000	0.000	0.000	0.000
530	A	530	PRO	0	0.050	0.030	41.553	-0.003	-0.003	0.000	0.000	0.000	0.000
531	A	531	LEU	0	-0.002	0.002	37.995	0.003	0.003	0.000	0.000	0.000	0.000
532	A	532	THR	0	-0.016	-0.016	37.191	-0.001	-0.001	0.000	0.000	0.000	0.000
533	A	533	LEU	0	-0.036	-0.011	31.465	0.001	0.001	0.000	0.000	0.000	0.000
534	A	534	ALA	0	0.005	0.001	31.726	0.003	0.003	0.000	0.000	0.000	0.000
535	A	535	ASN	0	-0.023	-0.022	26.223	-0.004	-0.004	0.000	0.000	0.000	0.000
536	A	536	PRO	0	-0.020	0.004	28.794	0.000	0.000	0.000	0.000	0.000	0.000
537	A	537	ILE	0	0.009	0.008	25.438	0.012	0.012	0.000	0.000	0.000	0.000
538	A	538	SER	0	-0.003	-0.013	28.712	0.012	0.012	0.000	0.000	0.000	0.000
539	A	539	ALA	0	0.025	0.001	31.733	-0.005	-0.005	0.000	0.000	0.000	0.000
540	A	540	ASP	-1	-0.904	-0.952	35.046	0.080	0.080	0.000	0.000	0.000	0.000
541	A	541	MET	0	-0.047	-0.026	31.509	-0.010	-0.010	0.000	0.000	0.000	0.000
542	A	542	ALA	0	0.035	0.014	33.695	0.003	0.003	0.000	0.000	0.000	0.000
543	A	543	ALA	0	0.018	0.022	35.847	0.000	0.000	0.000	0.000	0.000	0.000
544	A	544	MET	0	-0.038	0.000	35.032	-0.003	-0.003	0.000	0.000	0.000	0.000
545	A	545	ARG	1	0.860	0.936	38.725	-0.014	-0.014	0.000	0.000	0.000	0.000
546	A	546	SER	0	0.016	-0.007	41.397	-0.003	-0.003	0.000	0.000	0.000	0.000
547	A	547	SER	0	-0.013	-0.023	44.463	-0.003	-0.003	0.000	0.000	0.000	0.000
548	A	548	LEU	0	-0.030	-0.026	42.306	0.003	0.003	0.000	0.000	0.000	0.000
549	A	549	TRP	0	-0.034	-0.022	44.346	0.000	0.000	0.000	0.000	0.000	0.000
550	A	550	PRO	0	0.012	0.022	43.535	0.000	0.000	0.000	0.000	0.000	0.000
551	A	551	GLY	0	0.072	0.033	41.572	0.001	0.001	0.000	0.000	0.000	0.000
552	A	552	LEU	0	-0.007	-0.010	42.197	-0.002	-0.002	0.000	0.000	0.000	0.000
553	A	553	VAL	0	0.009	0.004	44.639	-0.001	-0.001	0.000	0.000	0.000	0.000
554	A	554	LYS	1	0.947	0.980	41.480	-0.042	-0.042	0.000	0.000	0.000	0.000
555	A	555	ALA	0	0.034	0.025	41.469	0.000	0.000	0.000	0.000	0.000	0.000
556	A	556	LEU	0	-0.009	-0.005	42.744	-0.002	-0.002	0.000	0.000	0.000	0.000
557	A	557	GLN	0	0.055	0.009	45.063	-0.001	-0.001	0.000	0.000	0.000	0.000
558	A	558	HIS	0	0.001	0.011	38.598	0.004	0.004	0.000	0.000	0.000	0.000
559	A	559	ASN	0	-0.039	-0.044	42.688	-0.003	-0.003	0.000	0.000	0.000	0.000
560	A	560	LEU	0	0.005	0.011	45.072	-0.001	-0.001	0.000	0.000	0.000	0.000
561	A	561	ASN	0	-0.074	-0.031	45.075	0.002	0.002	0.000	0.000	0.000	0.000
562	A	562	ARG	1	0.861	0.919	39.511	-0.025	-0.025	0.000	0.000	0.000	0.000
563	A	563	GLN	0	-0.030	-0.011	45.475	-0.003	-0.003	0.000	0.000	0.000	0.000
564	A	564	GLN	0	0.031	0.045	45.322	-0.003	-0.003	0.000	0.000	0.000	0.000
565	A	565	SER	0	0.009	-0.012	49.342	0.002	0.002	0.000	0.000	0.000	0.000
566	A	566	ARG	1	0.856	0.938	52.141	0.008	0.008	0.000	0.000	0.000	0.000
567	A	567	VAL	0	0.011	0.017	47.090	-0.002	-0.002	0.000	0.000	0.000	0.000
568	A	568	ARG	1	0.851	0.921	49.108	0.009	0.009	0.000	0.000	0.000	0.000
569	A	569	LEU	0	0.007	0.004	43.827	-0.003	-0.003	0.000	0.000	0.000	0.000
570	A	570	PHE	0	0.019	-0.003	44.670	0.001	0.001	0.000	0.000	0.000	0.000
571	A	571	GLU	-1	-0.741	-0.824	39.575	0.004	0.004	0.000	0.000	0.000	0.000
572	A	572	SER	0	-0.056	-0.033	41.421	-0.001	-0.001	0.000	0.000	0.000	0.000
573	A	573	GLY	0	0.037	0.002	40.496	-0.002	-0.002	0.000	0.000	0.000	0.000
574	A	574	LEU	0	0.004	0.006	37.979	0.000	0.000	0.000	0.000	0.000	0.000
575	A	575	ARG	1	0.875	0.970	41.020	-0.010	-0.010	0.000	0.000	0.000	0.000
576	A	576	PHE	0	-0.002	-0.036	37.024	-0.002	-0.002	0.000	0.000	0.000	0.000
577	A	577	VAL	0	0.005	-0.004	42.278	0.003	0.003	0.000	0.000	0.000	0.000
578	A	578	GLY	0	0.052	0.031	45.523	-0.002	-0.002	0.000	0.000	0.000	0.000
579	A	579	GLN	0	-0.013	-0.012	42.635	0.006	0.006	0.000	0.000	0.000	0.000
580	A	580	LEU	0	0.026	-0.006	37.393	-0.004	-0.004	0.000	0.000	0.000	0.000
581	A	581	GLU	-1	-0.949	-0.964	41.396	0.036	0.036	0.000	0.000	0.000	0.000
582	A	582	GLY	0	0.002	-0.002	44.492	-0.001	-0.001	0.000	0.000	0.000	0.000
583	A	583	LEU	0	-0.082	-0.015	39.412	-0.003	-0.003	0.000	0.000	0.000	0.000
584	A	584	LYS	1	0.895	0.955	43.797	-0.020	-0.020	0.000	0.000	0.000	0.000
585	A	585	GLN	0	0.019	0.003	37.963	0.000	0.000	0.000	0.000	0.000	0.000
586	A	586	GLU	-1	-0.862	-0.930	42.483	0.007	0.007	0.000	0.000	0.000	0.000
587	A	587	ALA	0	-0.002	0.001	43.399	0.001	0.001	0.000	0.000	0.000	0.000
588	A	588	MET	0	-0.010	0.004	44.394	-0.001	-0.001	0.000	0.000	0.000	0.000
589	A	589	LEU	0	-0.018	-0.017	45.079	-0.003	-0.003	0.000	0.000	0.000	0.000
590	A	590	ALA	0	0.013	0.006	46.458	0.002	0.002	0.000	0.000	0.000	0.000
591	A	591	GLY	0	0.022	0.001	47.393	-0.003	-0.003	0.000	0.000	0.000	0.000
592	A	592	ALA	0	-0.008	-0.003	48.374	0.003	0.003	0.000	0.000	0.000	0.000
593	A	593	ILE	0	-0.036	-0.004	50.025	-0.002	-0.002	0.000	0.000	0.000	0.000
594	A	594	CYS	0	0.031	0.027	51.858	0.002	0.002	0.000	0.000	0.000	0.000
595	A	595	GLY	0	0.108	0.063	53.932	-0.002	-0.002	0.000	0.000	0.000	0.000
596	A	596	LYS	1	0.848	0.922	55.998	-0.003	-0.003	0.000	0.000	0.000	0.000
597	A	597	ARG	1	0.929	0.962	57.342	0.001	0.001	0.000	0.000	0.000	0.000
598	A	598	LEU	0	-0.042	-0.029	58.318	-0.002	-0.002	0.000	0.000	0.000	0.000
599	A	599	PRO	0	-0.021	-0.021	55.148	0.001	0.001	0.000	0.000	0.000	0.000
600	A	600	GLU	-1	-0.921	-0.958	56.811	-0.005	-0.005	0.000	0.000	0.000	0.000
601	A	601	GLY	0	0.021	0.003	58.386	-0.002	-0.002	0.000	0.000	0.000	0.000
602	A	602	TRP	0	-0.029	-0.022	61.117	0.002	0.002	0.000	0.000	0.000	0.000
603	A	603	ALA	0	-0.002	0.004	64.214	0.001	0.001	0.000	0.000	0.000	0.000
604	A	604	ASN	0	-0.047	-0.018	60.101	0.000	0.000	0.000	0.000	0.000	0.000
605	A	605	GLY	0	0.035	0.031	64.095	0.001	0.001	0.000	0.000	0.000	0.000
606	A	606	ARG	1	0.974	0.972	63.130	0.004	0.004	0.000	0.000	0.000	0.000
607	A	607	ASP	-1	-0.881	-0.945	63.603	-0.001	-0.001	0.000	0.000	0.000	0.000
608	A	608	GLY	0	-0.054	-0.028	60.702	-0.001	-0.001	0.000	0.000	0.000	0.000
609	A	609	VAL	0	-0.034	-0.013	56.584	-0.001	-0.001	0.000	0.000	0.000	0.000
610	A	610	ASP	-1	-0.853	-0.951	59.861	0.003	0.003	0.000	0.000	0.000	0.000
611	A	611	PHE	0	0.015	-0.001	60.432	-0.001	-0.001	0.000	0.000	0.000	0.000
612	A	612	PHE	0	-0.016	-0.017	60.891	-0.001	-0.001	0.000	0.000	0.000	0.000
613	A	613	ASP	-1	-0.781	-0.864	59.536	-0.003	-0.003	0.000	0.000	0.000	0.000
614	A	614	ALA	0	0.018	0.014	56.627	-0.001	-0.001	0.000	0.000	0.000	0.000
615	A	615	LYS	1	0.908	0.962	57.734	-0.001	-0.001	0.000	0.000	0.000	0.000
616	A	616	ALA	0	0.052	0.035	60.175	-0.001	-0.001	0.000	0.000	0.000	0.000
617	A	617	ASP	-1	-0.793	-0.886	54.859	-0.010	-0.010	0.000	0.000	0.000	0.000
618	A	618	VAL	0	-0.008	0.001	55.384	-0.001	-0.001	0.000	0.000	0.000	0.000
619	A	619	GLU	-1	-0.922	-0.974	56.949	-0.007	-0.007	0.000	0.000	0.000	0.000
620	A	620	ALA	0	-0.018	-0.010	57.110	-0.001	-0.001	0.000	0.000	0.000	0.000
621	A	621	VAL	0	-0.034	-0.022	52.778	-0.002	-0.002	0.000	0.000	0.000	0.000
622	A	622	LEU	0	0.006	-0.010	55.462	-0.001	-0.001	0.000	0.000	0.000	0.000
623	A	623	ALA	0	-0.028	-0.008	57.876	0.000	0.000	0.000	0.000	0.000	0.000
624	A	624	SER	0	-0.052	-0.026	54.913	-0.002	-0.002	0.000	0.000	0.000	0.000
625	A	625	ALA	0	-0.023	0.005	55.975	-0.002	-0.002	0.000	0.000	0.000	0.000
626	A	626	GLY	0	0.029	0.016	57.938	0.000	0.000	0.000	0.000	0.000	0.000
627	A	627	ALA	0	-0.023	-0.022	60.118	0.000	0.000	0.000	0.000	0.000	0.000
628	A	628	LEU	0	0.031	0.015	61.320	0.001	0.001	0.000	0.000	0.000	0.000
629	A	629	GLY	0	-0.023	-0.007	62.788	0.001	0.001	0.000	0.000	0.000	0.000
630	A	630	ASP	-1	-0.817	-0.906	62.188	-0.008	-0.008	0.000	0.000	0.000	0.000
631	A	631	PHE	0	-0.040	-0.014	57.599	0.001	0.001	0.000	0.000	0.000	0.000
632	A	632	SER	0	-0.023	0.000	62.742	0.000	0.000	0.000	0.000	0.000	0.000
633	A	633	PHE	0	-0.017	-0.018	59.857	0.001	0.001	0.000	0.000	0.000	0.000
634	A	634	VAL	0	0.026	0.009	63.712	0.000	0.000	0.000	0.000	0.000	0.000
635	A	635	PRO	0	-0.008	-0.009	64.124	0.001	0.001	0.000	0.000	0.000	0.000
636	A	636	GLY	0	0.019	0.008	62.502	0.000	0.000	0.000	0.000	0.000	0.000
637	A	637	GLU	-1	-0.924	-0.970	61.393	0.018	0.018	0.000	0.000	0.000	0.000
638	A	638	HIS	0	0.008	0.003	52.444	0.000	0.000	0.000	0.000	0.000	0.000
639	A	639	PRO	0	0.011	0.016	54.073	0.000	0.000	0.000	0.000	0.000	0.000
640	A	640	ALA	0	0.029	0.020	52.342	0.001	0.001	0.000	0.000	0.000	0.000
641	A	641	LEU	0	-0.053	-0.022	54.249	-0.001	-0.001	0.000	0.000	0.000	0.000
642	A	642	HIS	0	0.050	0.018	57.160	0.001	0.001	0.000	0.000	0.000	0.000
643	A	643	PRO	0	0.025	0.026	60.588	-0.001	-0.001	0.000	0.000	0.000	0.000
644	A	644	GLY	0	-0.003	0.017	63.214	-0.001	-0.001	0.000	0.000	0.000	0.000
645	A	645	GLN	0	-0.071	-0.044	62.158	-0.002	-0.002	0.000	0.000	0.000	0.000
646	A	646	THR	0	0.013	-0.019	59.252	0.000	0.000	0.000	0.000	0.000	0.000
647	A	647	ALA	0	-0.033	-0.016	60.550	0.000	0.000	0.000	0.000	0.000	0.000
648	A	648	ARG	1	0.869	0.924	58.937	-0.010	-0.010	0.000	0.000	0.000	0.000
649	A	649	ILE	0	-0.026	-0.016	56.887	-0.001	-0.001	0.000	0.000	0.000	0.000
650	A	650	GLU	-1	-0.806	-0.907	58.867	0.007	0.007	0.000	0.000	0.000	0.000
651	A	651	ARG	1	0.830	0.901	57.448	0.007	0.007	0.000	0.000	0.000	0.000
652	A	652	GLU	-1	-0.944	-0.982	60.977	-0.003	-0.003	0.000	0.000	0.000	0.000
653	A	653	GLY	0	-0.009	0.005	63.322	0.001	0.001	0.000	0.000	0.000	0.000
654	A	654	ARG	1	0.852	0.936	57.767	0.003	0.003	0.000	0.000	0.000	0.000
655	A	655	LEU	0	-0.028	-0.015	54.952	-0.001	-0.001	0.000	0.000	0.000	0.000
656	A	656	VAL	0	-0.023	-0.002	54.957	0.000	0.000	0.000	0.000	0.000	0.000
657	A	657	GLY	0	0.007	-0.012	53.652	0.000	0.000	0.000	0.000	0.000	0.000
658	A	658	TYR	0	0.017	0.021	54.395	0.001	0.001	0.000	0.000	0.000	0.000
659	A	659	LEU	0	0.004	0.004	54.929	-0.001	-0.001	0.000	0.000	0.000	0.000
660	A	660	GLY	0	0.052	0.021	56.690	0.000	0.000	0.000	0.000	0.000	0.000
661	A	661	ALA	0	-0.002	0.018	56.645	0.000	0.000	0.000	0.000	0.000	0.000
662	A	662	LEU	0	0.006	-0.002	51.833	0.001	0.001	0.000	0.000	0.000	0.000
663	A	663	HIS	0	0.012	0.010	55.559	0.000	0.000	0.000	0.000	0.000	0.000
664	A	664	PRO	0	0.018	-0.010	56.336	0.001	0.001	0.000	0.000	0.000	0.000
665	A	665	GLU	-1	-0.930	-0.969	57.522	0.030	0.030	0.000	0.000	0.000	0.000
666	A	666	LEU	0	-0.035	-0.021	51.140	0.002	0.002	0.000	0.000	0.000	0.000
667	A	667	ALA	0	-0.002	0.005	52.582	0.002	0.002	0.000	0.000	0.000	0.000
668	A	668	LYS	1	0.976	0.987	53.373	-0.029	-0.029	0.000	0.000	0.000	0.000
669	A	669	LYS	1	0.915	0.955	51.260	-0.039	-0.039	0.000	0.000	0.000	0.000
670	A	670	LEU	0	-0.074	-0.025	47.232	0.003	0.003	0.000	0.000	0.000	0.000
671	A	671	ASP	-1	-0.959	-0.963	49.405	0.033	0.033	0.000	0.000	0.000	0.000
672	A	672	LEU	0	-0.008	-0.002	49.288	-0.002	-0.002	0.000	0.000	0.000	0.000
673	A	673	GLU	-1	-0.928	-0.967	53.052	0.025	0.025	0.000	0.000	0.000	0.000
674	A	674	GLN	0	-0.089	-0.052	53.887	-0.003	-0.003	0.000	0.000	0.000	0.000
675	A	675	PRO	0	-0.017	-0.001	55.822	0.001	0.001	0.000	0.000	0.000	0.000
676	A	676	VAL	0	0.020	0.007	51.685	-0.001	-0.001	0.000	0.000	0.000	0.000
677	A	677	PHE	0	-0.038	-0.007	54.682	0.001	0.001	0.000	0.000	0.000	0.000
678	A	678	LEU	0	0.007	0.008	50.276	-0.001	-0.001	0.000	0.000	0.000	0.000
679	A	679	PHE	0	0.044	0.000	51.348	-0.001	-0.001	0.000	0.000	0.000	0.000
680	A	680	GLU	-1	-0.831	-0.892	47.178	0.013	0.013	0.000	0.000	0.000	0.000
681	A	681	LEU	0	-0.024	-0.017	50.256	0.000	0.000	0.000	0.000	0.000	0.000
682	A	682	LEU	0	0.060	0.016	48.678	-0.001	-0.001	0.000	0.000	0.000	0.000
683	A	683	LEU	0	-0.005	-0.014	45.752	-0.002	-0.002	0.000	0.000	0.000	0.000
684	A	684	ALA	0	-0.024	-0.012	49.300	-0.002	-0.002	0.000	0.000	0.000	0.000
685	A	685	GLU	-1	-0.814	-0.905	50.712	-0.003	-0.003	0.000	0.000	0.000	0.000
686	A	686	VAL	0	-0.032	-0.008	52.339	0.000	0.000	0.000	0.000	0.000	0.000
687	A	687	VAL	0	-0.081	-0.027	49.623	-0.002	-0.002	0.000	0.000	0.000	0.000
688	A	688	ASP	-1	-0.877	-0.923	52.893	-0.018	-0.018	0.000	0.000	0.000	0.000
689	A	689	GLY	0	0.069	0.022	56.052	0.002	0.002	0.000	0.000	0.000	0.000
690	A	690	HIS	1	0.778	0.880	58.977	0.012	0.012	0.000	0.000	0.000	0.000
691	A	691	LEU	0	0.002	0.013	60.740	-0.001	-0.001	0.000	0.000	0.000	0.000
692	A	692	PRO	0	0.009	0.000	62.555	0.001	0.001	0.000	0.000	0.000	0.000
693	A	693	LYS	1	0.958	0.989	65.803	0.015	0.015	0.000	0.000	0.000	0.000
694	A	694	PHE	0	-0.004	-0.004	69.165	0.001	0.001	0.000	0.000	0.000	0.000
695	A	695	ARG	1	0.966	0.983	71.801	0.012	0.012	0.000	0.000	0.000	0.000
696	A	696	GLU	-1	-0.933	-0.979	74.979	-0.017	-0.017	0.000	0.000	0.000	0.000
697	A	697	LEU	0	0.006	0.014	75.546	0.001	0.001	0.000	0.000	0.000	0.000
698	A	698	SER	0	-0.005	-0.007	79.255	0.000	0.000	0.000	0.000	0.000	0.000
699	A	699	ARG	1	0.903	0.950	82.637	0.014	0.014	0.000	0.000	0.000	0.000
700	A	700	PHE	0	-0.035	-0.013	85.230	0.000	0.000	0.000	0.000	0.000	0.000
701	A	701	PRO	0	0.025	0.002	84.882	0.000	0.000	0.000	0.000	0.000	0.000
702	A	702	GLU	-1	-0.945	-0.962	80.090	-0.011	-0.011	0.000	0.000	0.000	0.000
703	A	703	VAL	0	-0.040	-0.026	84.482	0.000	0.000	0.000	0.000	0.000	0.000
704	A	704	ARG	1	0.885	0.940	78.644	0.007	0.007	0.000	0.000	0.000	0.000
705	A	705	ARG	1	0.850	0.935	84.664	0.006	0.006	0.000	0.000	0.000	0.000
706	A	706	ASP	-1	-0.818	-0.901	83.170	-0.005	-0.005	0.000	0.000	0.000	0.000
707	A	707	LEU	0	-0.013	-0.013	83.637	0.000	0.000	0.000	0.000	0.000	0.000
708	A	708	ALA	0	-0.015	0.002	83.244	0.000	0.000	0.000	0.000	0.000	0.000
709	A	709	LEU	0	0.020	-0.005	82.001	0.000	0.000	0.000	0.000	0.000	0.000
710	A	710	LEU	0	-0.030	-0.010	82.615	0.000	0.000	0.000	0.000	0.000	0.000
711	A	711	VAL	0	0.010	0.000	79.995	0.000	0.000	0.000	0.000	0.000	0.000
712	A	712	ASP	-1	-0.836	-0.929	79.471	0.007	0.007	0.000	0.000	0.000	0.000
713	A	713	GLN	0	-0.016	-0.031	75.623	-0.001	-0.001	0.000	0.000	0.000	0.000
714	A	714	ASP	-1	-0.890	-0.934	75.022	0.009	0.009	0.000	0.000	0.000	0.000
715	A	715	VAL	0	-0.057	-0.007	74.766	0.000	0.000	0.000	0.000	0.000	0.000
716	A	716	PRO	0	0.043	0.009	71.584	-0.001	-0.001	0.000	0.000	0.000	0.000
717	A	717	ALA	0	0.022	-0.005	72.618	-0.001	-0.001	0.000	0.000	0.000	0.000
718	A	718	GLN	0	-0.002	-0.006	69.797	-0.001	-0.001	0.000	0.000	0.000	0.000
719	A	719	ASP	-1	-0.831	-0.896	72.757	0.003	0.003	0.000	0.000	0.000	0.000
720	A	720	ILE	0	-0.011	-0.008	75.303	0.000	0.000	0.000	0.000	0.000	0.000
721	A	721	LEU	0	-0.026	-0.018	73.138	-0.001	-0.001	0.000	0.000	0.000	0.000
722	A	722	THR	0	-0.024	-0.027	73.884	-0.001	-0.001	0.000	0.000	0.000	0.000
723	A	723	GLN	0	-0.011	-0.021	76.175	-0.001	-0.001	0.000	0.000	0.000	0.000
724	A	724	ILE	0	0.022	0.026	79.401	0.000	0.000	0.000	0.000	0.000	0.000
725	A	725	ARG	1	0.938	0.964	73.869	0.005	0.005	0.000	0.000	0.000	0.000
726	A	726	ALA	0	-0.057	-0.015	79.233	0.000	0.000	0.000	0.000	0.000	0.000
727	A	727	ALA	0	-0.006	0.001	80.992	0.000	0.000	0.000	0.000	0.000	0.000
728	A	728	ALA	0	-0.024	-0.012	81.753	0.000	0.000	0.000	0.000	0.000	0.000
729	A	729	GLY	0	0.056	0.037	83.848	0.000	0.000	0.000	0.000	0.000	0.000
730	A	730	GLU	-1	-0.937	-0.983	82.330	-0.006	-0.006	0.000	0.000	0.000	0.000
731	A	731	TRP	0	-0.019	-0.026	82.156	-0.001	-0.001	0.000	0.000	0.000	0.000
732	A	732	LEU	0	-0.033	-0.002	78.395	0.000	0.000	0.000	0.000	0.000	0.000
733	A	733	THR	0	-0.039	-0.027	78.202	0.000	0.000	0.000	0.000	0.000	0.000
734	A	734	ASP	-1	-0.918	-0.969	74.527	-0.009	-0.009	0.000	0.000	0.000	0.000
735	A	735	LEU	0	-0.009	0.004	75.746	0.001	0.001	0.000	0.000	0.000	0.000
736	A	736	ARG	1	0.931	0.973	71.165	0.009	0.009	0.000	0.000	0.000	0.000
737	A	737	LEU	0	0.008	0.007	72.986	0.000	0.000	0.000	0.000	0.000	0.000
738	A	738	PHE	0	-0.048	-0.038	73.941	0.000	0.000	0.000	0.000	0.000	0.000
739	A	739	ASP	-1	-0.926	-0.964	76.053	-0.001	-0.001	0.000	0.000	0.000	0.000
740	A	740	VAL	0	0.006	0.015	73.389	0.000	0.000	0.000	0.000	0.000	0.000
741	A	741	TYR	0	-0.014	0.005	76.704	0.000	0.000	0.000	0.000	0.000	0.000
742	A	742	HIS	0	0.065	0.023	77.118	0.000	0.000	0.000	0.000	0.000	0.000
743	A	743	GLY	0	0.038	0.014	78.808	0.000	0.000	0.000	0.000	0.000	0.000
744	A	744	LYS	1	0.955	0.976	81.448	-0.004	-0.004	0.000	0.000	0.000	0.000
745	A	745	GLY	0	-0.064	-0.037	84.862	0.000	0.000	0.000	0.000	0.000	0.000
746	A	746	ILE	0	-0.061	-0.027	82.281	0.000	0.000	0.000	0.000	0.000	0.000
747	A	747	ASP	-1	-0.847	-0.933	85.530	0.007	0.007	0.000	0.000	0.000	0.000
748	A	748	PRO	0	0.014	-0.002	82.530	0.000	0.000	0.000	0.000	0.000	0.000
749	A	749	HIS	0	0.019	0.031	81.029	0.000	0.000	0.000	0.000	0.000	0.000
750	A	750	ARG	1	0.831	0.924	81.763	-0.004	-0.004	0.000	0.000	0.000	0.000
751	A	751	LYS	1	0.898	0.956	74.957	-0.004	-0.004	0.000	0.000	0.000	0.000
752	A	752	SER	0	-0.054	-0.034	80.592	0.000	0.000	0.000	0.000	0.000	0.000
753	A	753	LEU	0	-0.034	-0.015	76.551	0.000	0.000	0.000	0.000	0.000	0.000
754	A	754	ALA	0	0.007	0.011	79.242	0.000	0.000	0.000	0.000	0.000	0.000
755	A	755	VAL	0	0.010	0.003	78.053	0.000	0.000	0.000	0.000	0.000	0.000
756	A	756	GLY	0	-0.007	-0.002	79.027	0.000	0.000	0.000	0.000	0.000	0.000
757	A	757	LEU	0	-0.028	-0.018	79.416	0.000	0.000	0.000	0.000	0.000	0.000
758	A	758	THR	0	0.018	0.001	79.583	0.000	0.000	0.000	0.000	0.000	0.000
759	A	759	TRP	0	0.005	0.006	81.243	0.000	0.000	0.000	0.000	0.000	0.000
760	A	760	GLN	0	0.017	-0.003	81.067	-0.001	-0.001	0.000	0.000	0.000	0.000
761	A	761	HIS	0	0.051	0.049	83.647	0.000	0.000	0.000	0.000	0.000	0.000
762	A	762	PRO	0	0.014	0.008	83.039	-0.001	-0.001	0.000	0.000	0.000	0.000
763	A	763	SER	0	-0.055	-0.039	84.790	-0.001	-0.001	0.000	0.000	0.000	0.000
764	A	764	ARG	1	0.795	0.895	88.275	0.008	0.008	0.000	0.000	0.000	0.000
765	A	765	THR	0	0.029	0.009	89.021	0.000	0.000	0.000	0.000	0.000	0.000
766	A	766	LEU	0	-0.033	-0.002	86.767	0.000	0.000	0.000	0.000	0.000	0.000
767	A	767	ASN	0	-0.009	-0.003	91.179	0.000	0.000	0.000	0.000	0.000	0.000
768	A	768	ASP	-1	-0.812	-0.940	93.230	-0.006	-0.006	0.000	0.000	0.000	0.000
769	A	769	ASP	-1	-0.944	-0.960	94.341	-0.004	-0.004	0.000	0.000	0.000	0.000
770	A	770	GLU	-1	-0.764	-0.878	91.899	-0.006	-0.006	0.000	0.000	0.000	0.000
771	A	771	VAL	0	0.025	0.021	88.977	0.000	0.000	0.000	0.000	0.000	0.000
772	A	772	ASN	0	0.012	-0.005	90.401	0.000	0.000	0.000	0.000	0.000	0.000
773	A	773	SER	0	-0.037	-0.007	92.925	0.001	0.001	0.000	0.000	0.000	0.000
774	A	774	THR	0	0.007	0.003	87.054	0.000	0.000	0.000	0.000	0.000	0.000
775	A	775	THR	0	-0.021	-0.017	88.018	0.000	0.000	0.000	0.000	0.000	0.000
776	A	776	GLN	0	0.007	0.009	88.951	0.000	0.000	0.000	0.000	0.000	0.000
777	A	777	ASN	0	0.022	0.009	88.488	0.000	0.000	0.000	0.000	0.000	0.000
778	A	778	ILE	0	0.001	0.014	84.224	0.000	0.000	0.000	0.000	0.000	0.000
779	A	779	VAL	0	-0.010	-0.016	86.467	0.001	0.001	0.000	0.000	0.000	0.000
780	A	780	THR	0	-0.010	-0.012	88.388	0.000	0.000	0.000	0.000	0.000	0.000
781	A	781	SER	0	0.003	0.017	84.635	0.001	0.001	0.000	0.000	0.000	0.000
782	A	782	LEU	0	-0.017	-0.025	81.964	0.001	0.001	0.000	0.000	0.000	0.000
783	A	783	GLU	-1	-0.976	-0.984	85.493	0.002	0.002	0.000	0.000	0.000	0.000
784	A	784	GLU	-1	-0.942	-0.969	87.802	0.002	0.002	0.000	0.000	0.000	0.000
785	A	785	ARG	1	0.870	0.938	82.154	-0.002	-0.002	0.000	0.000	0.000	0.000
786	A	786	PHE	0	-0.029	-0.026	78.782	0.000	0.000	0.000	0.000	0.000	0.000
787	A	787	ASN	0	-0.034	0.006	83.594	0.000	0.000	0.000	0.000	0.000	0.000
788	A	788	ALA	0	0.005	0.008	84.739	0.000	0.000	0.000	0.000	0.000	0.000
789	A	789	THR	0	0.003	-0.002	86.379	0.000	0.000	0.000	0.000	0.000	0.000
790	A	790	LEU	0	0.036	0.027	87.273	0.000	0.000	0.000	0.000	0.000	0.000
791	A	791	ARG	1	0.919	0.960	83.597	0.000	0.000	0.000	0.000	0.000	0.000
792	A	792	NME	0	0.005	0.015	88.902	0.000	0.000	0.000	0.000	0.000	0.000

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