FMO DATABASE

FMODB ID: 981Z2

Calculation Name: 1IQ0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1IQ0

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SM45

Base Structure: X-ray

Registration Date: 2023-09-24

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	592
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-12484933.174524
FMO2-HF: Nuclear repulsion	12255959.016609
FMO2-HF: Total energy	-228974.157914
FMO2-MP2: Total energy	-229654.473113

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.
-35.632	-39.501	39.255	-11.881	-23.502	-0.037

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 : -0.049 / q_NPA : 0.016

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	ARG	1	0.906	0.920	2.867	-2.678	-2.485	5.548	-1.678	-4.062	-0.002
4	A	4	ARG	1	0.756	0.789	2.148	-5.513	-14.876	21.730	-5.604	-6.762	0.030
5	A	5	ALA	0	-0.002	0.011	3.261	-3.463	-4.191	0.004	1.425	-0.701	0.004
6	A	6	LEU	0	-0.010	-0.004	4.906	-1.933	-1.808	-0.001	-0.009	-0.115	0.000
7	A	7	GLU	-1	-0.795	-0.907	6.514	1.683	1.683	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.860	-0.906	7.403	1.286	1.286	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.001	-0.001	9.006	-0.564	-0.564	0.000	0.000	0.000	0.000
10	A	10	ILE	0	-0.005	-0.001	10.878	-0.380	-0.380	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.008	0.000	12.090	-0.266	-0.266	0.000	0.000	0.000	0.000
12	A	12	GLN	0	-0.002	0.003	12.997	-0.405	-0.405	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.075	0.036	15.019	-0.140	-0.140	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.044	-0.022	15.506	-0.121	-0.121	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.869	0.921	16.635	-0.944	-0.944	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.983	-0.972	19.051	0.576	0.576	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.092	-0.035	19.827	-0.068	-0.068	0.000	0.000	0.000	0.000
18	A	18	GLY	0	-0.035	-0.013	22.858	-0.054	-0.054	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.022	-0.012	20.904	-0.008	-0.008	0.000	0.000	0.000	0.000
20	A	20	PRO	0	0.007	0.015	19.747	0.065	0.065	0.000	0.000	0.000	0.000
21	A	21	VAL	0	-0.013	-0.004	16.929	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.871	0.901	9.643	-1.940	-1.940	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.041	-0.020	12.820	-0.128	-0.128	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.866	0.945	6.289	-0.438	-0.438	0.000	0.000	0.000	0.000
25	A	25	VAL	0	-0.043	-0.019	6.523	-0.267	-0.267	0.000	0.000	0.000	0.000
26	A	26	ALA	0	-0.002	-0.008	8.025	-0.088	-0.088	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.824	0.884	9.636	-0.175	-0.175	0.000	0.000	0.000	0.000
28	A	28	ALA	0	-0.022	-0.009	11.481	-0.081	-0.081	0.000	0.000	0.000	0.000
29	A	29	PRO	0	-0.040	-0.039	14.848	-0.079	-0.079	0.000	0.000	0.000	0.000
30	A	30	LYS	1	1.007	1.001	18.168	-0.090	-0.090	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.853	-0.906	19.252	0.090	0.090	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.824	0.897	19.656	-0.199	-0.199	0.000	0.000	0.000	0.000
33	A	33	PRO	0	0.003	-0.006	19.755	0.008	0.008	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.024	0.019	16.413	0.059	0.059	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.780	-0.866	12.132	0.373	0.373	0.000	0.000	0.000	0.000
36	A	36	TYR	0	-0.028	-0.033	7.512	0.274	0.274	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.036	0.031	11.771	-0.113	-0.113	0.000	0.000	0.000	0.000
38	A	38	VAL	0	-0.003	0.007	12.159	0.093	0.093	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.012	0.014	13.795	-0.117	-0.117	0.000	0.000	0.000	0.000
40	A	40	LEU	0	0.014	0.007	16.803	0.034	0.034	0.000	0.000	0.000	0.000
41	A	41	PHE	0	0.009	-0.013	19.478	-0.055	-0.055	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.001	0.001	19.067	-0.035	-0.035	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.090	0.037	18.565	-0.027	-0.027	0.000	0.000	0.000	0.000
44	A	44	ALA	0	-0.007	0.005	22.207	-0.027	-0.027	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.921	0.956	24.686	-0.251	-0.251	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.922	-0.950	22.684	0.412	0.412	0.000	0.000	0.000	0.000
47	A	47	LEU	0	0.022	0.015	23.796	-0.015	-0.015	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.827	0.916	27.523	-0.268	-0.268	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.954	0.977	27.538	-0.324	-0.324	0.000	0.000	0.000	0.000
50	A	50	PRO	0	0.043	0.014	27.586	0.008	0.008	0.000	0.000	0.000	0.000
51	A	51	PRO	0	0.077	0.045	23.328	0.014	0.014	0.000	0.000	0.000	0.000
52	A	52	GLN	0	-0.008	-0.010	23.632	0.049	0.049	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.027	-0.014	25.350	0.007	0.007	0.000	0.000	0.000	0.000
54	A	54	ILE	0	0.015	0.014	21.542	0.006	0.006	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.024	0.025	20.548	0.044	0.044	0.000	0.000	0.000	0.000
56	A	56	GLN	0	-0.043	-0.042	21.170	0.036	0.036	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.846	-0.898	23.568	0.429	0.429	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.002	-0.010	15.950	0.011	0.011	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.843	0.911	19.300	-0.418	-0.418	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.867	-0.919	20.332	0.394	0.394	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.817	0.895	21.179	-0.475	-0.475	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.001	0.010	13.592	0.064	0.064	0.000	0.000	0.000	0.000
63	A	63	PRO	0	-0.036	-0.003	15.010	-0.050	-0.050	0.000	0.000	0.000	0.000
64	A	64	LEU	0	0.006	-0.014	14.157	0.143	0.143	0.000	0.000	0.000	0.000
65	A	65	PRO	0	0.022	0.019	8.908	-0.100	-0.100	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.829	-0.915	9.430	-0.357	-0.357	0.000	0.000	0.000	0.000
67	A	67	PHE	0	0.058	0.040	6.011	-0.127	-0.127	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.073	-0.040	10.600	0.071	0.071	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.895	-0.943	13.113	0.083	0.083	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.865	-0.925	16.637	0.289	0.289	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.006	0.012	16.705	0.073	0.073	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.001	-0.011	17.862	-0.072	-0.072	0.000	0.000	0.000	0.000
73	A	73	PRO	0	0.012	0.004	19.731	0.039	0.039	0.000	0.000	0.000	0.000
74	A	74	VAL	0	-0.027	-0.014	20.746	-0.062	-0.062	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.020	0.009	21.826	0.010	0.010	0.000	0.000	0.000	0.000
76	A	76	GLY	0	-0.029	-0.035	22.407	-0.012	-0.012	0.000	0.000	0.000	0.000
77	A	77	TYR	0	0.008	0.002	16.223	0.029	0.029	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.021	0.006	16.575	-0.064	-0.064	0.000	0.000	0.000	0.000
79	A	79	ASN	0	-0.022	-0.028	15.396	0.163	0.163	0.000	0.000	0.000	0.000
80	A	80	PHE	0	0.027	0.004	12.307	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.829	0.910	13.825	-0.263	-0.263	0.000	0.000	0.000	0.000
82	A	82	LEU	0	0.013	0.004	9.264	0.017	0.017	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.844	0.895	12.698	-0.031	-0.031	0.000	0.000	0.000	0.000
84	A	84	THR	0	0.033	0.003	13.301	-0.045	-0.045	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.799	-0.868	13.963	-0.428	-0.428	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.055	0.030	10.015	-0.122	-0.122	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.020	0.001	9.426	-0.276	-0.276	0.000	0.000	0.000	0.000
88	A	88	LEU	0	0.016	-0.009	9.732	-0.213	-0.213	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.844	0.906	9.856	0.525	0.525	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.767	-0.869	2.598	-10.813	-8.965	1.290	-1.575	-1.563	-0.018
91	A	91	ALA	0	-0.028	-0.003	6.594	-0.390	-0.390	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.051	-0.018	8.930	-0.027	-0.027	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.702	0.834	2.352	5.897	6.892	1.189	-0.896	-1.287	-0.003
94	A	94	PRO	0	-0.034	-0.013	8.260	-0.119	-0.119	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.913	0.951	6.651	1.381	1.381	0.000	0.000	0.000	0.000
96	A	96	ALA	0	-0.035	-0.020	8.163	0.476	0.476	0.000	0.000	0.000	0.000
97	A	97	PRO	0	-0.002	-0.002	8.178	-0.339	-0.339	0.000	0.000	0.000	0.000
98	A	98	PHE	0	0.013	0.013	3.551	-0.412	0.109	0.009	-0.081	-0.449	0.000
99	A	99	PRO	0	-0.012	-0.016	7.533	0.171	0.171	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.833	0.911	10.642	0.280	0.280	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.871	0.923	9.406	0.152	0.152	0.000	0.000	0.000	0.000
102	A	102	PRO	0	-0.012	-0.015	15.241	-0.040	-0.040	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.060	0.030	18.667	0.032	0.032	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.010	-0.002	19.385	-0.023	-0.023	0.000	0.000	0.000	0.000
105	A	105	VAL	0	-0.001	0.013	16.977	0.025	0.025	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.019	-0.027	20.325	-0.027	-0.027	0.000	0.000	0.000	0.000
107	A	107	VAL	0	-0.006	-0.012	19.795	0.013	0.013	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.811	-0.879	23.030	-0.085	-0.085	0.000	0.000	0.000	0.000
109	A	109	HIS	0	0.037	0.016	23.954	0.011	0.011	0.000	0.000	0.000	0.000
110	A	110	THR	0	-0.031	-0.018	27.060	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	111	SER	0	0.009	0.001	29.945	0.004	0.004	0.000	0.000	0.000	0.000
112	A	112	VAL	0	-0.027	0.001	32.757	0.007	0.007	0.000	0.000	0.000	0.000
113	A	113	ASN	0	0.011	-0.001	35.467	0.003	0.003	0.000	0.000	0.000	0.000
114	A	114	PRO	0	0.025	0.033	39.173	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	115	ASN	0	-0.036	-0.037	40.497	0.000	0.000	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.810	0.904	40.875	0.080	0.080	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.797	-0.868	39.927	-0.082	-0.082	0.000	0.000	0.000	0.000
118	A	118	LEU	0	0.017	0.012	33.259	0.004	0.004	0.000	0.000	0.000	0.000
119	A	119	HIS	0	0.035	0.002	35.898	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	120	VAL	0	0.074	0.019	33.485	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	121	GLY	0	-0.026	0.004	32.023	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	122	HIS	0	0.022	-0.002	31.325	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	123	LEU	0	0.011	0.008	28.260	-0.010	-0.010	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.859	0.925	24.241	0.108	0.108	0.000	0.000	0.000	0.000
125	A	125	ASN	0	-0.019	0.009	25.250	-0.026	-0.026	0.000	0.000	0.000	0.000
126	A	126	ILE	0	0.071	0.032	25.398	-0.012	-0.012	0.000	0.000	0.000	0.000
127	A	127	ALA	0	-0.017	-0.011	23.361	-0.021	-0.021	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.002	-0.014	19.824	-0.035	-0.035	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.048	0.014	20.330	-0.023	-0.023	0.000	0.000	0.000	0.000
130	A	130	ASP	-1	-0.773	-0.866	20.830	-0.357	-0.357	0.000	0.000	0.000	0.000
131	A	131	ALA	0	-0.002	0.009	17.475	-0.037	-0.037	0.000	0.000	0.000	0.000
132	A	132	ILE	0	0.012	0.010	14.628	-0.063	-0.063	0.000	0.000	0.000	0.000
133	A	133	ALA	0	-0.013	0.001	16.035	-0.026	-0.026	0.000	0.000	0.000	0.000
134	A	134	ARG	1	0.767	0.880	16.504	0.411	0.411	0.000	0.000	0.000	0.000
135	A	135	ILE	0	-0.004	0.000	11.000	-0.078	-0.078	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.001	-0.004	11.733	-0.116	-0.116	0.000	0.000	0.000	0.000
137	A	137	ALA	0	-0.002	0.011	12.947	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	138	TYR	0	0.038	0.023	7.639	0.133	0.133	0.000	0.000	0.000	0.000
139	A	139	ALA	0	-0.001	-0.006	8.580	-0.198	-0.198	0.000	0.000	0.000	0.000
140	A	140	GLY	0	0.027	0.025	9.535	0.151	0.151	0.000	0.000	0.000	0.000
141	A	141	ARG	1	0.813	0.895	11.972	0.200	0.200	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.827	-0.895	14.782	-0.201	-0.201	0.000	0.000	0.000	0.000
143	A	143	VAL	0	-0.032	-0.023	16.814	0.031	0.031	0.000	0.000	0.000	0.000
144	A	144	LEU	0	-0.010	0.008	19.666	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	145	VAL	0	-0.029	-0.018	22.435	0.009	0.009	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.033	-0.016	24.742	0.008	0.008	0.000	0.000	0.000	0.000
147	A	147	ASN	0	0.027	0.001	28.163	0.005	0.005	0.000	0.000	0.000	0.000
148	A	148	TYR	0	-0.064	-0.063	30.764	0.005	0.005	0.000	0.000	0.000	0.000
149	A	149	ILE	0	0.004	-0.004	33.591	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.830	-0.935	37.020	-0.044	-0.044	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.802	-0.892	39.658	-0.056	-0.056	0.000	0.000	0.000	0.000
152	A	152	THR	0	-0.015	-0.002	42.621	0.003	0.003	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.058	0.050	43.552	0.004	0.004	0.000	0.000	0.000	0.000
154	A	154	ARG	1	0.896	0.902	44.478	0.027	0.027	0.000	0.000	0.000	0.000
155	A	155	GLN	0	-0.010	0.009	42.905	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	156	ALA	0	0.066	0.019	43.960	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.026	0.020	45.796	0.000	0.000	0.000	0.000	0.000	0.000
158	A	158	GLU	-1	-0.772	-0.867	48.519	-0.040	-0.040	0.000	0.000	0.000	0.000
159	A	159	THR	0	-0.042	-0.016	46.439	0.001	0.001	0.000	0.000	0.000	0.000
160	A	160	LEU	0	0.021	0.012	48.232	0.000	0.000	0.000	0.000	0.000	0.000
161	A	161	PHE	0	0.024	0.014	50.975	0.001	0.001	0.000	0.000	0.000	0.000
162	A	162	ALA	0	-0.012	-0.006	52.106	0.001	0.001	0.000	0.000	0.000	0.000
163	A	163	LEU	0	-0.021	-0.017	49.630	0.000	0.000	0.000	0.000	0.000	0.000
164	A	164	ARG	1	0.953	0.983	53.979	0.041	0.041	0.000	0.000	0.000	0.000
165	A	165	HIS	0	-0.010	0.003	57.052	0.002	0.002	0.000	0.000	0.000	0.000
166	A	166	TYR	0	-0.099	-0.093	55.360	0.001	0.001	0.000	0.000	0.000	0.000
167	A	167	GLY	0	-0.016	0.001	58.885	0.000	0.000	0.000	0.000	0.000	0.000
168	A	168	LEU	0	-0.068	-0.027	53.897	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	THR	0	0.005	-0.007	55.855	0.000	0.000	0.000	0.000	0.000	0.000
170	A	170	TRP	0	-0.042	-0.019	47.723	0.001	0.001	0.000	0.000	0.000	0.000
171	A	171	ASP	-1	-0.760	-0.875	51.636	-0.070	-0.070	0.000	0.000	0.000	0.000
172	A	172	GLY	0	-0.018	-0.014	51.222	0.000	0.000	0.000	0.000	0.000	0.000
173	A	173	LYS	1	0.788	0.881	49.183	0.067	0.067	0.000	0.000	0.000	0.000
174	A	174	GLU	-1	-0.779	-0.850	47.429	-0.074	-0.074	0.000	0.000	0.000	0.000
175	A	175	LYS	1	0.823	0.894	38.336	0.114	0.114	0.000	0.000	0.000	0.000
176	A	176	TYR	0	0.040	0.001	44.552	0.004	0.004	0.000	0.000	0.000	0.000
177	A	177	ASP	-1	-0.730	-0.869	39.921	-0.097	-0.097	0.000	0.000	0.000	0.000
178	A	178	HIS	0	-0.033	-0.025	40.302	0.007	0.007	0.000	0.000	0.000	0.000
179	A	179	PHE	0	-0.054	-0.012	44.847	0.005	0.005	0.000	0.000	0.000	0.000
180	A	180	ALA	0	-0.006	-0.008	45.695	0.004	0.004	0.000	0.000	0.000	0.000
181	A	181	GLY	0	0.068	0.022	45.449	0.004	0.004	0.000	0.000	0.000	0.000
182	A	182	ARG	1	0.781	0.861	46.277	0.067	0.067	0.000	0.000	0.000	0.000
183	A	183	ALA	0	0.003	0.007	49.442	0.003	0.003	0.000	0.000	0.000	0.000
184	A	184	TYR	0	-0.050	-0.041	45.514	0.003	0.003	0.000	0.000	0.000	0.000
185	A	185	VAL	0	-0.023	-0.027	47.335	0.003	0.003	0.000	0.000	0.000	0.000
186	A	186	ARG	1	0.889	0.957	49.933	0.045	0.045	0.000	0.000	0.000	0.000
187	A	187	LEU	0	0.054	0.028	51.744	0.002	0.002	0.000	0.000	0.000	0.000
188	A	188	HIS	1	0.784	0.891	48.917	0.043	0.043	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.061	-0.028	52.158	0.001	0.001	0.000	0.000	0.000	0.000
190	A	190	ASP	-1	-0.843	-0.881	54.705	-0.032	-0.032	0.000	0.000	0.000	0.000
191	A	191	PRO	0	-0.015	-0.018	57.754	0.001	0.001	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.897	-0.929	60.387	-0.024	-0.024	0.000	0.000	0.000	0.000
193	A	193	TYR	0	-0.022	-0.032	51.392	0.001	0.001	0.000	0.000	0.000	0.000
194	A	194	GLU	-1	-0.889	-0.953	55.907	-0.024	-0.024	0.000	0.000	0.000	0.000
195	A	195	ARG	1	0.813	0.894	58.512	0.023	0.023	0.000	0.000	0.000	0.000
196	A	196	LEU	0	0.017	0.007	57.973	0.000	0.000	0.000	0.000	0.000	0.000
197	A	197	GLN	0	-0.021	-0.005	54.066	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	198	PRO	0	-0.013	-0.007	56.926	0.000	0.000	0.000	0.000	0.000	0.000
199	A	199	ALA	0	0.056	0.031	58.796	0.000	0.000	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.026	-0.012	52.643	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	201	GLU	-1	-0.825	-0.900	53.372	-0.028	-0.028	0.000	0.000	0.000	0.000
202	A	202	GLU	-1	-0.952	-0.965	55.101	-0.026	-0.026	0.000	0.000	0.000	0.000
203	A	203	VAL	0	-0.034	-0.019	52.019	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	204	LEU	0	-0.020	-0.011	48.509	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	205	HIS	0	0.046	0.039	51.140	0.000	0.000	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.034	0.010	52.968	0.000	0.000	0.000	0.000	0.000	0.000
207	A	207	LEU	0	-0.058	-0.027	46.522	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	208	GLU	-1	-0.916	-0.973	48.195	-0.029	-0.029	0.000	0.000	0.000	0.000
209	A	209	ARG	1	0.703	0.855	49.035	0.029	0.029	0.000	0.000	0.000	0.000
210	A	210	GLY	0	-0.033	-0.019	48.028	0.000	0.000	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.914	-0.944	48.914	-0.035	-0.035	0.000	0.000	0.000	0.000
212	A	212	LEU	0	-0.010	0.001	49.789	0.000	0.000	0.000	0.000	0.000	0.000
213	A	213	ARG	1	0.865	0.926	41.271	0.061	0.061	0.000	0.000	0.000	0.000
214	A	214	GLU	-1	-0.854	-0.936	45.560	-0.074	-0.074	0.000	0.000	0.000	0.000
215	A	215	GLU	-1	-0.916	-0.968	46.784	-0.058	-0.058	0.000	0.000	0.000	0.000
216	A	216	VAL	0	-0.018	-0.006	42.448	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	217	ASN	0	-0.003	-0.007	41.574	-0.010	-0.010	0.000	0.000	0.000	0.000
218	A	218	ARG	1	0.915	0.977	42.336	0.066	0.066	0.000	0.000	0.000	0.000
219	A	219	ILE	0	-0.034	-0.010	41.845	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.033	0.022	36.149	-0.005	-0.005	0.000	0.000	0.000	0.000
221	A	221	LEU	0	0.008	0.007	38.198	-0.009	-0.009	0.000	0.000	0.000	0.000
222	A	222	ALA	0	-0.020	-0.010	38.726	-0.007	-0.007	0.000	0.000	0.000	0.000
223	A	223	GLN	0	-0.022	-0.028	36.605	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	224	MET	0	-0.031	-0.014	33.533	-0.010	-0.010	0.000	0.000	0.000	0.000
225	A	225	ALA	0	0.014	0.017	34.023	-0.012	-0.012	0.000	0.000	0.000	0.000
226	A	226	THR	0	-0.045	-0.055	33.374	-0.007	-0.007	0.000	0.000	0.000	0.000
227	A	227	MET	0	-0.044	-0.013	30.501	-0.011	-0.011	0.000	0.000	0.000	0.000
228	A	228	HIS	0	0.045	0.026	29.487	-0.018	-0.018	0.000	0.000	0.000	0.000
229	A	229	ALA	0	-0.027	-0.003	29.758	-0.016	-0.016	0.000	0.000	0.000	0.000
230	A	230	LEU	0	-0.063	-0.030	27.737	-0.008	-0.008	0.000	0.000	0.000	0.000
231	A	231	ASN	0	-0.073	-0.054	23.192	-0.014	-0.014	0.000	0.000	0.000	0.000
232	A	232	ALA	0	0.023	0.039	24.377	-0.028	-0.028	0.000	0.000	0.000	0.000
233	A	233	ARG	1	0.899	0.951	20.351	0.349	0.349	0.000	0.000	0.000	0.000
234	A	234	TYR	0	-0.028	-0.047	25.424	0.002	0.002	0.000	0.000	0.000	0.000
235	A	235	ASP	-1	-0.822	-0.895	24.548	-0.227	-0.227	0.000	0.000	0.000	0.000
236	A	236	LEU	0	-0.043	-0.034	27.855	0.015	0.015	0.000	0.000	0.000	0.000
237	A	237	LEU	0	0.024	0.022	30.532	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	238	VAL	0	-0.029	-0.017	32.828	0.005	0.005	0.000	0.000	0.000	0.000
239	A	239	TRP	0	-0.002	-0.004	35.228	0.001	0.001	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.679	-0.796	38.705	-0.035	-0.035	0.000	0.000	0.000	0.000
241	A	241	SER	0	0.006	-0.040	40.404	0.004	0.004	0.000	0.000	0.000	0.000
242	A	242	ASP	-1	-0.761	-0.840	39.861	-0.057	-0.057	0.000	0.000	0.000	0.000
243	A	243	ILE	0	-0.010	-0.005	36.065	0.004	0.004	0.000	0.000	0.000	0.000
244	A	244	VAL	0	-0.033	-0.011	40.351	0.005	0.005	0.000	0.000	0.000	0.000
245	A	245	ARG	1	0.865	0.922	43.343	0.049	0.049	0.000	0.000	0.000	0.000
246	A	246	ALA	0	-0.036	0.002	40.581	0.003	0.003	0.000	0.000	0.000	0.000
247	A	247	GLY	0	0.024	0.013	42.649	0.004	0.004	0.000	0.000	0.000	0.000
248	A	248	LEU	0	-0.015	-0.013	36.857	0.004	0.004	0.000	0.000	0.000	0.000
249	A	249	LEU	0	0.039	0.016	40.747	0.004	0.004	0.000	0.000	0.000	0.000
250	A	250	GLN	0	0.047	0.010	42.418	0.005	0.005	0.000	0.000	0.000	0.000
251	A	251	LYS	1	0.843	0.922	41.303	0.020	0.020	0.000	0.000	0.000	0.000
252	A	252	ALA	0	0.018	0.018	39.125	0.004	0.004	0.000	0.000	0.000	0.000
253	A	253	LEU	0	-0.019	-0.020	40.589	0.004	0.004	0.000	0.000	0.000	0.000
254	A	254	ALA	0	-0.006	-0.002	43.667	0.003	0.003	0.000	0.000	0.000	0.000
255	A	255	LEU	0	0.000	0.010	37.622	0.003	0.003	0.000	0.000	0.000	0.000
256	A	256	LEU	0	0.000	-0.017	38.151	0.005	0.005	0.000	0.000	0.000	0.000
257	A	257	GLU	-1	-0.805	-0.874	41.844	0.017	0.017	0.000	0.000	0.000	0.000
258	A	258	GLN	0	-0.042	-0.008	43.202	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	259	SER	0	-0.019	-0.008	40.793	0.004	0.004	0.000	0.000	0.000	0.000
260	A	260	PRO	0	-0.002	-0.004	43.030	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	261	HIS	0	0.003	0.000	41.115	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	262	VAL	0	-0.022	0.011	41.990	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	263	PHE	0	0.009	0.009	44.898	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	264	ARG	1	0.861	0.881	48.605	-0.013	-0.013	0.000	0.000	0.000	0.000
265	A	265	PRO	0	-0.020	0.015	50.127	0.001	0.001	0.000	0.000	0.000	0.000
266	A	266	ARG	1	0.912	0.950	52.815	-0.027	-0.027	0.000	0.000	0.000	0.000
267	A	267	GLU	-1	-0.914	-0.961	56.099	0.019	0.019	0.000	0.000	0.000	0.000
268	A	268	GLY	0	0.035	0.020	54.989	0.001	0.001	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.848	0.923	48.174	-0.022	-0.022	0.000	0.000	0.000	0.000
270	A	270	TYR	0	-0.006	-0.031	46.256	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	271	ALA	0	0.010	0.018	52.191	0.000	0.000	0.000	0.000	0.000	0.000
272	A	272	GLY	0	-0.017	-0.006	54.944	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	273	ALA	0	-0.048	-0.026	49.821	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	274	LEU	0	-0.067	-0.024	46.001	0.002	0.002	0.000	0.000	0.000	0.000
275	A	275	VAL	0	-0.016	-0.018	45.062	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	276	MET	0	0.018	0.016	38.289	0.001	0.001	0.000	0.000	0.000	0.000
277	A	277	ASP	-1	-0.823	-0.889	42.132	0.046	0.046	0.000	0.000	0.000	0.000
278	A	278	ALA	0	0.028	-0.014	37.052	0.003	0.003	0.000	0.000	0.000	0.000
279	A	279	SER	0	-0.004	-0.032	37.549	0.006	0.006	0.000	0.000	0.000	0.000
280	A	280	PRO	0	-0.096	-0.041	38.492	0.006	0.006	0.000	0.000	0.000	0.000
281	A	281	VAL	0	-0.066	-0.029	33.939	0.006	0.006	0.000	0.000	0.000	0.000
282	A	282	ILE	0	-0.052	-0.012	32.723	0.006	0.006	0.000	0.000	0.000	0.000
283	A	283	PRO	0	0.010	0.006	33.383	-0.005	-0.005	0.000	0.000	0.000	0.000
284	A	284	GLY	0	-0.025	-0.016	35.689	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	285	LEU	0	-0.001	-0.008	36.193	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	286	GLU	-1	-0.989	-0.983	39.646	0.034	0.034	0.000	0.000	0.000	0.000
287	A	287	ASP	-1	-0.737	-0.877	42.423	0.026	0.026	0.000	0.000	0.000	0.000
288	A	288	PRO	0	-0.044	-0.012	40.502	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	289	PHE	0	-0.027	-0.002	41.386	0.000	0.000	0.000	0.000	0.000	0.000
290	A	290	PHE	0	0.044	0.032	36.147	-0.004	-0.004	0.000	0.000	0.000	0.000
291	A	291	VAL	0	-0.019	-0.018	41.911	0.000	0.000	0.000	0.000	0.000	0.000
292	A	292	LEU	0	-0.013	-0.008	40.693	-0.004	-0.004	0.000	0.000	0.000	0.000
293	A	293	LEU	0	0.004	-0.010	44.121	-0.004	-0.004	0.000	0.000	0.000	0.000
294	A	294	ARG	1	0.932	0.961	46.031	0.010	0.010	0.000	0.000	0.000	0.000
295	A	295	SER	0	0.045	0.023	50.125	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	296	ASN	0	-0.036	-0.018	52.577	0.001	0.001	0.000	0.000	0.000	0.000
297	A	297	GLY	0	0.043	0.023	52.229	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	298	THR	0	-0.052	-0.018	48.468	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	299	ALA	0	0.052	0.022	44.778	0.002	0.002	0.000	0.000	0.000	0.000
300	A	300	THR	0	-0.056	0.003	41.974	-0.004	-0.004	0.000	0.000	0.000	0.000
301	A	301	TYR	0	0.059	0.013	39.428	0.001	0.001	0.000	0.000	0.000	0.000
302	A	302	TYR	0	0.064	0.024	38.027	0.001	0.001	0.000	0.000	0.000	0.000
303	A	303	ALA	0	0.037	0.012	38.067	0.001	0.001	0.000	0.000	0.000	0.000
304	A	304	LYS	1	0.801	0.876	39.218	0.032	0.032	0.000	0.000	0.000	0.000
305	A	305	ASP	-1	-0.889	-0.939	34.359	-0.028	-0.028	0.000	0.000	0.000	0.000
306	A	306	ILE	0	-0.031	-0.019	34.332	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	307	ALA	0	-0.009	-0.006	35.047	0.000	0.000	0.000	0.000	0.000	0.000
308	A	308	PHE	0	0.007	0.002	32.285	0.000	0.000	0.000	0.000	0.000	0.000
309	A	309	GLN	0	0.001	-0.039	27.147	-0.012	-0.012	0.000	0.000	0.000	0.000
310	A	310	PHE	0	0.022	-0.017	30.954	0.002	0.002	0.000	0.000	0.000	0.000
311	A	311	TRP	0	-0.041	-0.006	31.122	0.000	0.000	0.000	0.000	0.000	0.000
312	A	312	LYS	1	0.853	0.925	28.132	0.060	0.060	0.000	0.000	0.000	0.000
313	A	313	MET	0	-0.024	0.020	25.376	-0.004	-0.004	0.000	0.000	0.000	0.000
314	A	314	GLY	0	-0.044	-0.029	28.940	0.008	0.008	0.000	0.000	0.000	0.000
315	A	315	ILE	0	-0.033	0.012	31.415	0.003	0.003	0.000	0.000	0.000	0.000
316	A	316	LEU	0	-0.045	-0.014	34.049	0.001	0.001	0.000	0.000	0.000	0.000
317	A	317	GLU	-1	-0.773	-0.876	35.015	-0.027	-0.027	0.000	0.000	0.000	0.000
318	A	318	GLY	0	-0.016	-0.026	37.711	0.003	0.003	0.000	0.000	0.000	0.000
319	A	319	LEU	0	-0.002	0.021	35.004	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	320	ARG	1	0.905	0.959	37.746	0.043	0.043	0.000	0.000	0.000	0.000
321	A	321	PHE	0	0.018	0.000	33.497	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	322	ARG	1	0.887	0.957	37.346	0.077	0.077	0.000	0.000	0.000	0.000
323	A	323	PRO	0	0.017	0.002	36.287	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	324	TYR	0	-0.004	-0.018	35.644	0.006	0.006	0.000	0.000	0.000	0.000
325	A	325	GLU	-1	-0.945	-0.958	37.209	-0.100	-0.100	0.000	0.000	0.000	0.000
326	A	326	ASN	0	0.005	-0.017	34.728	-0.004	-0.004	0.000	0.000	0.000	0.000
327	A	327	PRO	0	-0.025	-0.009	37.587	-0.003	-0.003	0.000	0.000	0.000	0.000
328	A	328	TYR	0	-0.028	-0.012	33.151	-0.005	-0.005	0.000	0.000	0.000	0.000
329	A	329	TYR	0	-0.011	-0.035	28.497	-0.008	-0.008	0.000	0.000	0.000	0.000
330	A	330	PRO	0	0.017	0.002	31.168	0.010	0.010	0.000	0.000	0.000	0.000
331	A	331	GLY	0	-0.006	-0.003	30.404	0.009	0.009	0.000	0.000	0.000	0.000
332	A	332	LEU	0	-0.038	0.016	30.504	0.003	0.003	0.000	0.000	0.000	0.000
333	A	333	ARG	1	0.885	0.947	31.688	0.113	0.113	0.000	0.000	0.000	0.000
334	A	334	THR	0	0.003	-0.010	33.367	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	335	SER	0	-0.028	-0.025	36.030	0.002	0.002	0.000	0.000	0.000	0.000
336	A	336	ALA	0	-0.014	-0.019	37.742	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	337	PRO	0	-0.012	-0.018	41.450	0.003	0.003	0.000	0.000	0.000	0.000
338	A	338	GLU	-1	-0.920	-0.952	44.229	-0.043	-0.043	0.000	0.000	0.000	0.000
339	A	339	GLY	0	0.020	0.000	40.560	-0.006	-0.006	0.000	0.000	0.000	0.000
340	A	340	GLU	-1	-0.911	-0.941	35.370	-0.073	-0.073	0.000	0.000	0.000	0.000
341	A	341	ALA	0	-0.030	-0.016	37.538	-0.003	-0.003	0.000	0.000	0.000	0.000
342	A	342	TYR	0	0.012	-0.004	27.931	-0.003	-0.003	0.000	0.000	0.000	0.000
343	A	343	THR	0	-0.025	-0.018	31.600	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	344	PRO	0	-0.006	-0.001	26.998	0.000	0.000	0.000	0.000	0.000	0.000
345	A	345	LYS	1	0.862	0.927	26.767	0.022	0.022	0.000	0.000	0.000	0.000
346	A	346	ALA	0	-0.039	-0.010	24.163	0.004	0.004	0.000	0.000	0.000	0.000
347	A	347	GLU	-1	-0.897	-0.938	20.968	0.076	0.076	0.000	0.000	0.000	0.000
348	A	348	GLU	-1	-0.806	-0.893	17.407	0.051	0.051	0.000	0.000	0.000	0.000
349	A	349	THR	0	0.006	0.026	21.867	-0.018	-0.018	0.000	0.000	0.000	0.000
350	A	350	ILE	0	-0.044	-0.014	18.144	0.011	0.011	0.000	0.000	0.000	0.000
351	A	351	ASN	0	0.008	0.013	22.787	-0.020	-0.020	0.000	0.000	0.000	0.000
352	A	352	VAL	0	-0.007	0.003	22.949	0.006	0.006	0.000	0.000	0.000	0.000
353	A	353	VAL	0	-0.011	-0.015	25.562	0.002	0.002	0.000	0.000	0.000	0.000
354	A	354	ASP	-1	-0.803	-0.893	28.243	-0.057	-0.057	0.000	0.000	0.000	0.000
355	A	355	VAL	0	-0.014	-0.025	28.409	0.008	0.008	0.000	0.000	0.000	0.000
356	A	356	ARG	1	0.757	0.859	30.785	0.046	0.046	0.000	0.000	0.000	0.000
357	A	357	GLN	0	-0.030	0.001	34.595	0.010	0.010	0.000	0.000	0.000	0.000
358	A	358	SER	0	-0.018	-0.012	30.300	-0.004	-0.004	0.000	0.000	0.000	0.000
359	A	359	HIS	0	0.054	0.030	32.799	0.010	0.010	0.000	0.000	0.000	0.000
360	A	360	PRO	0	0.020	0.002	31.929	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	361	GLN	0	0.034	0.004	24.536	0.002	0.002	0.000	0.000	0.000	0.000
362	A	362	ALA	0	0.011	-0.002	30.037	0.004	0.004	0.000	0.000	0.000	0.000
363	A	363	LEU	0	-0.003	0.026	32.265	0.004	0.004	0.000	0.000	0.000	0.000
364	A	364	VAL	0	0.049	0.008	29.670	0.004	0.004	0.000	0.000	0.000	0.000
365	A	365	ARG	1	0.797	0.921	23.739	-0.057	-0.057	0.000	0.000	0.000	0.000
366	A	366	ALA	0	0.044	0.012	30.663	0.007	0.007	0.000	0.000	0.000	0.000
367	A	367	ALA	0	0.015	0.001	34.078	0.003	0.003	0.000	0.000	0.000	0.000
368	A	368	LEU	0	-0.027	-0.015	28.710	0.000	0.000	0.000	0.000	0.000	0.000
369	A	369	ALA	0	0.020	0.009	31.978	0.005	0.005	0.000	0.000	0.000	0.000
370	A	370	LEU	0	-0.026	-0.012	33.287	0.003	0.003	0.000	0.000	0.000	0.000
371	A	371	ALA	0	-0.046	-0.014	35.359	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	372	GLY	0	-0.030	-0.013	35.321	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	373	TYR	0	-0.023	-0.025	30.418	0.004	0.004	0.000	0.000	0.000	0.000
374	A	374	PRO	0	0.017	-0.005	29.959	-0.002	-0.002	0.000	0.000	0.000	0.000
375	A	375	ALA	0	-0.008	-0.001	25.427	0.005	0.005	0.000	0.000	0.000	0.000
376	A	376	LEU	0	0.072	0.015	25.134	0.003	0.003	0.000	0.000	0.000	0.000
377	A	377	ALA	0	-0.001	0.013	26.113	-0.012	-0.012	0.000	0.000	0.000	0.000
378	A	378	GLU	-1	-0.870	-0.933	23.271	0.096	0.096	0.000	0.000	0.000	0.000
379	A	379	LYS	1	0.802	0.898	17.573	-0.111	-0.111	0.000	0.000	0.000	0.000
380	A	380	ALA	0	0.021	0.029	22.847	-0.023	-0.023	0.000	0.000	0.000	0.000
381	A	381	HIS	0	-0.034	-0.038	19.326	0.008	0.008	0.000	0.000	0.000	0.000
382	A	382	HIS	0	0.020	0.008	23.205	-0.015	-0.015	0.000	0.000	0.000	0.000
383	A	383	LEU	0	-0.023	-0.006	19.518	0.004	0.004	0.000	0.000	0.000	0.000
384	A	384	ALA	0	0.013	-0.001	23.219	-0.008	-0.008	0.000	0.000	0.000	0.000
385	A	385	TYR	0	-0.028	-0.004	24.799	-0.008	-0.008	0.000	0.000	0.000	0.000
386	A	386	GLU	-1	-0.750	-0.840	26.525	-0.038	-0.038	0.000	0.000	0.000	0.000
387	A	387	THR	0	-0.056	-0.039	29.074	-0.011	-0.011	0.000	0.000	0.000	0.000
388	A	388	VAL	0	-0.003	-0.009	28.989	-0.003	-0.003	0.000	0.000	0.000	0.000
389	A	389	LEU	0	-0.077	-0.034	31.690	0.005	0.005	0.000	0.000	0.000	0.000
390	A	390	LEU	0	0.034	0.016	33.400	-0.009	-0.009	0.000	0.000	0.000	0.000
391	A	391	GLU	-1	-0.824	-0.927	35.260	-0.087	-0.087	0.000	0.000	0.000	0.000
392	A	392	GLY	0	-0.033	-0.021	35.868	0.007	0.007	0.000	0.000	0.000	0.000
393	A	393	ARG	1	0.860	0.941	37.387	0.065	0.065	0.000	0.000	0.000	0.000
394	A	394	GLN	0	0.073	0.030	36.983	-0.010	-0.010	0.000	0.000	0.000	0.000
395	A	395	MET	0	-0.007	0.005	37.378	0.002	0.002	0.000	0.000	0.000	0.000
396	A	396	SER	0	0.041	0.016	39.401	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	397	GLY	0	-0.038	-0.014	41.638	0.006	0.006	0.000	0.000	0.000	0.000
398	A	398	ARG	1	0.928	0.964	44.722	0.036	0.036	0.000	0.000	0.000	0.000
399	A	399	LYS	1	0.916	0.953	46.633	0.062	0.062	0.000	0.000	0.000	0.000
400	A	400	GLY	0	0.036	0.020	46.164	-0.002	-0.002	0.000	0.000	0.000	0.000
401	A	401	LEU	0	0.012	0.016	43.113	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	402	ALA	0	-0.036	-0.017	40.526	0.003	0.003	0.000	0.000	0.000	0.000
403	A	403	VAL	0	0.012	0.001	38.739	0.002	0.002	0.000	0.000	0.000	0.000
404	A	404	SER	0	0.001	-0.034	38.296	-0.005	-0.005	0.000	0.000	0.000	0.000
405	A	405	VAL	0	0.022	-0.008	32.370	-0.002	-0.002	0.000	0.000	0.000	0.000
406	A	406	ASP	-1	-0.717	-0.822	35.226	-0.127	-0.127	0.000	0.000	0.000	0.000
407	A	407	GLU	-1	-0.799	-0.860	37.290	-0.091	-0.091	0.000	0.000	0.000	0.000
408	A	408	VAL	0	-0.053	-0.022	33.097	-0.002	-0.002	0.000	0.000	0.000	0.000
409	A	409	LEU	0	0.027	0.008	30.921	-0.005	-0.005	0.000	0.000	0.000	0.000
410	A	410	GLU	-1	-0.856	-0.892	34.437	-0.112	-0.112	0.000	0.000	0.000	0.000
411	A	411	GLU	-1	-0.762	-0.856	37.534	-0.104	-0.104	0.000	0.000	0.000	0.000
412	A	412	ALA	0	-0.028	-0.023	32.320	0.000	0.000	0.000	0.000	0.000	0.000
413	A	413	THR	0	-0.010	-0.031	34.128	-0.010	-0.010	0.000	0.000	0.000	0.000
414	A	414	ARG	1	0.771	0.872	35.037	0.107	0.107	0.000	0.000	0.000	0.000
415	A	415	ARG	1	0.846	0.892	35.633	0.108	0.108	0.000	0.000	0.000	0.000
416	A	416	ALA	0	0.008	0.015	32.417	0.000	0.000	0.000	0.000	0.000	0.000
417	A	417	ARG	1	0.836	0.896	34.097	0.137	0.137	0.000	0.000	0.000	0.000
418	A	418	ALA	0	-0.021	-0.010	36.867	0.001	0.001	0.000	0.000	0.000	0.000
419	A	419	ILE	0	0.002	-0.001	32.560	0.001	0.001	0.000	0.000	0.000	0.000
420	A	420	VAL	0	-0.024	-0.022	32.679	-0.003	-0.003	0.000	0.000	0.000	0.000
421	A	421	GLU	-1	-0.876	-0.948	35.210	-0.134	-0.134	0.000	0.000	0.000	0.000
422	A	422	GLU	-1	-0.979	-0.972	36.642	-0.125	-0.125	0.000	0.000	0.000	0.000
423	A	423	LYS	1	0.850	0.930	31.477	0.162	0.162	0.000	0.000	0.000	0.000
424	A	424	ASN	0	-0.035	-0.015	33.116	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	425	PRO	0	0.095	0.058	36.166	-0.004	-0.004	0.000	0.000	0.000	0.000
426	A	426	ASP	-1	-0.961	-0.960	38.275	-0.153	-0.153	0.000	0.000	0.000	0.000
427	A	427	HIS	0	-0.042	-0.022	31.288	-0.004	-0.004	0.000	0.000	0.000	0.000
428	A	428	PRO	0	0.005	-0.002	34.777	0.007	0.007	0.000	0.000	0.000	0.000
429	A	429	ASP	-1	-0.853	-0.918	34.902	-0.173	-0.173	0.000	0.000	0.000	0.000
430	A	430	LYS	1	0.790	0.879	34.749	0.140	0.140	0.000	0.000	0.000	0.000
431	A	431	GLU	-1	-0.826	-0.891	35.280	-0.148	-0.148	0.000	0.000	0.000	0.000
432	A	432	GLU	-1	-0.766	-0.852	30.219	-0.246	-0.246	0.000	0.000	0.000	0.000
433	A	433	ALA	0	-0.030	-0.015	30.725	-0.014	-0.014	0.000	0.000	0.000	0.000
434	A	434	ALA	0	0.007	0.000	30.668	-0.008	-0.008	0.000	0.000	0.000	0.000
435	A	435	ARG	1	0.842	0.886	28.525	0.238	0.238	0.000	0.000	0.000	0.000
436	A	436	MET	0	-0.031	-0.011	26.729	-0.015	-0.015	0.000	0.000	0.000	0.000
437	A	437	VAL	0	0.037	0.029	26.769	-0.014	-0.014	0.000	0.000	0.000	0.000
438	A	438	ALA	0	0.003	0.008	27.903	-0.001	-0.001	0.000	0.000	0.000	0.000
439	A	439	LEU	0	-0.029	-0.008	25.495	0.001	0.001	0.000	0.000	0.000	0.000
440	A	440	GLY	0	0.044	0.009	23.809	-0.010	-0.010	0.000	0.000	0.000	0.000
441	A	441	ALA	0	-0.028	-0.012	23.919	-0.007	-0.007	0.000	0.000	0.000	0.000
442	A	442	ILE	0	-0.018	-0.016	25.921	0.006	0.006	0.000	0.000	0.000	0.000
443	A	443	ARG	1	0.825	0.916	20.762	0.324	0.324	0.000	0.000	0.000	0.000
444	A	444	PHE	0	0.030	0.019	17.342	-0.006	-0.006	0.000	0.000	0.000	0.000
445	A	445	SER	0	-0.034	-0.009	21.766	0.011	0.011	0.000	0.000	0.000	0.000
446	A	446	MET	0	-0.049	-0.032	24.184	0.018	0.018	0.000	0.000	0.000	0.000
447	A	447	VAL	0	-0.016	-0.010	18.263	0.011	0.011	0.000	0.000	0.000	0.000
448	A	448	LYS	1	0.923	0.964	18.814	0.164	0.164	0.000	0.000	0.000	0.000
449	A	449	THR	0	-0.031	-0.011	19.659	0.009	0.009	0.000	0.000	0.000	0.000
450	A	450	GLU	-1	-0.815	-0.885	19.483	-0.048	-0.048	0.000	0.000	0.000	0.000
451	A	451	PRO	0	0.056	0.018	20.087	0.012	0.012	0.000	0.000	0.000	0.000
452	A	452	LYN	0	0.071	0.033	20.690	0.003	0.003	0.000	0.000	0.000	0.000
453	A	453	LYS	1	0.786	0.891	22.772	0.045	0.045	0.000	0.000	0.000	0.000
454	A	454	GLN	0	0.014	0.011	26.442	-0.010	-0.010	0.000	0.000	0.000	0.000
455	A	455	ILE	0	-0.002	0.004	24.807	-0.001	-0.001	0.000	0.000	0.000	0.000
456	A	456	ASP	-1	-0.809	-0.880	28.994	-0.076	-0.076	0.000	0.000	0.000	0.000
457	A	457	PHE	0	0.005	-0.003	28.742	-0.005	-0.005	0.000	0.000	0.000	0.000
458	A	458	ARG	1	0.864	0.917	31.386	0.090	0.090	0.000	0.000	0.000	0.000
459	A	459	TYR	0	0.006	0.000	32.102	-0.007	-0.007	0.000	0.000	0.000	0.000
460	A	460	GLN	0	0.003	-0.005	32.333	-0.007	-0.007	0.000	0.000	0.000	0.000
461	A	461	GLU	-1	-0.932	-0.968	29.449	-0.117	-0.117	0.000	0.000	0.000	0.000
462	A	462	ALA	0	-0.021	-0.016	27.947	-0.010	-0.010	0.000	0.000	0.000	0.000
463	A	463	LEU	0	-0.015	-0.028	27.613	-0.017	-0.017	0.000	0.000	0.000	0.000
464	A	464	SER	0	-0.015	0.007	29.456	-0.009	-0.009	0.000	0.000	0.000	0.000
465	A	465	PHE	0	-0.009	-0.010	27.122	-0.013	-0.013	0.000	0.000	0.000	0.000
466	A	466	GLU	-1	-0.857	-0.943	26.628	-0.169	-0.169	0.000	0.000	0.000	0.000
467	A	467	GLY	0	0.023	0.035	26.494	0.007	0.007	0.000	0.000	0.000	0.000
468	A	468	ASP	-1	-0.899	-0.947	21.888	-0.183	-0.183	0.000	0.000	0.000	0.000
469	A	469	THR	0	-0.051	-0.038	23.187	-0.005	-0.005	0.000	0.000	0.000	0.000
470	A	470	GLY	0	0.066	0.022	21.468	-0.022	-0.022	0.000	0.000	0.000	0.000
471	A	471	PRO	0	0.018	0.000	22.386	-0.026	-0.026	0.000	0.000	0.000	0.000
472	A	472	TYR	0	0.003	0.033	20.554	-0.016	-0.016	0.000	0.000	0.000	0.000
473	A	473	VAL	0	0.016	0.002	17.048	-0.014	-0.014	0.000	0.000	0.000	0.000
474	A	474	GLN	0	-0.061	-0.047	20.191	-0.010	-0.010	0.000	0.000	0.000	0.000
475	A	475	TYR	0	0.012	-0.003	22.188	-0.009	-0.009	0.000	0.000	0.000	0.000
476	A	476	ALA	0	-0.029	-0.007	19.719	0.003	0.003	0.000	0.000	0.000	0.000
477	A	477	HIS	0	-0.029	-0.016	18.304	0.012	0.012	0.000	0.000	0.000	0.000
478	A	478	ALA	0	0.044	0.020	20.565	-0.007	-0.007	0.000	0.000	0.000	0.000
479	A	479	ARG	1	0.778	0.900	23.932	0.256	0.256	0.000	0.000	0.000	0.000
480	A	480	ALA	0	0.035	0.015	19.941	0.012	0.012	0.000	0.000	0.000	0.000
481	A	481	HIS	0	0.023	0.008	22.052	0.015	0.015	0.000	0.000	0.000	0.000
482	A	482	SER	0	-0.042	-0.024	23.165	0.025	0.025	0.000	0.000	0.000	0.000
483	A	483	ILE	0	-0.054	-0.027	23.251	0.022	0.022	0.000	0.000	0.000	0.000
484	A	484	LEU	0	0.010	0.004	19.819	0.006	0.006	0.000	0.000	0.000	0.000
485	A	485	ARG	1	0.826	0.902	24.327	0.320	0.320	0.000	0.000	0.000	0.000
486	A	486	LYS	1	0.870	0.931	27.472	0.254	0.254	0.000	0.000	0.000	0.000
487	A	487	ALA	0	-0.044	-0.008	25.684	0.016	0.016	0.000	0.000	0.000	0.000
488	A	488	GLY	0	-0.002	0.024	27.298	0.015	0.015	0.000	0.000	0.000	0.000
489	A	489	GLU	-1	-0.927	-0.973	24.447	-0.397	-0.397	0.000	0.000	0.000	0.000
490	A	490	TRP	0	-0.051	-0.036	18.938	0.025	0.025	0.000	0.000	0.000	0.000
491	A	491	GLY	0	0.024	0.013	23.229	-0.016	-0.016	0.000	0.000	0.000	0.000
492	A	492	ALA	0	-0.009	-0.021	20.240	-0.031	-0.031	0.000	0.000	0.000	0.000
493	A	493	PRO	0	-0.013	-0.001	16.977	0.034	0.034	0.000	0.000	0.000	0.000
494	A	494	ASP	-1	-0.781	-0.842	19.759	-0.224	-0.224	0.000	0.000	0.000	0.000
495	A	495	LEU	0	-0.034	-0.041	14.662	0.016	0.016	0.000	0.000	0.000	0.000
496	A	496	SER	0	-0.090	-0.058	18.617	0.033	0.033	0.000	0.000	0.000	0.000
497	A	497	GLN	0	-0.054	-0.041	21.490	0.032	0.032	0.000	0.000	0.000	0.000
498	A	498	ALA	0	-0.044	-0.013	18.824	0.002	0.002	0.000	0.000	0.000	0.000
499	A	499	THR	0	-0.022	-0.034	20.797	0.040	0.040	0.000	0.000	0.000	0.000
500	A	500	PRO	0	0.015	-0.025	20.147	-0.016	-0.016	0.000	0.000	0.000	0.000
501	A	501	TYR	0	-0.047	-0.039	19.511	0.006	0.006	0.000	0.000	0.000	0.000
502	A	502	GLU	-1	-0.708	-0.797	17.585	-0.246	-0.246	0.000	0.000	0.000	0.000
503	A	503	ARG	1	0.794	0.879	15.041	-0.227	-0.227	0.000	0.000	0.000	0.000
504	A	504	ALA	0	-0.009	-0.005	14.427	0.012	0.012	0.000	0.000	0.000	0.000
505	A	505	LEU	0	0.039	0.023	14.690	0.003	0.003	0.000	0.000	0.000	0.000
506	A	506	ALA	0	0.007	-0.010	11.827	-0.078	-0.078	0.000	0.000	0.000	0.000
507	A	507	LEU	0	-0.015	-0.008	9.862	-0.089	-0.089	0.000	0.000	0.000	0.000
508	A	508	ASP	-1	-0.749	-0.830	9.542	0.007	0.007	0.000	0.000	0.000	0.000
509	A	509	LEU	0	-0.006	0.015	9.217	-0.097	-0.097	0.000	0.000	0.000	0.000
510	A	510	LEU	0	-0.047	-0.006	5.717	-0.522	-0.522	0.000	0.000	0.000	0.000
511	A	511	ASP	-1	-0.789	-0.863	4.549	1.536	1.725	0.000	-0.012	-0.177	0.000
512	A	512	PHE	0	-0.010	0.003	5.457	-0.436	-0.436	0.000	0.000	0.000	0.000
513	A	513	GLU	-1	-0.782	-0.905	2.211	-11.636	-11.665	6.796	-2.317	-4.450	-0.024
514	A	514	GLU	-1	-0.768	-0.853	2.473	-4.743	-2.707	2.303	-1.237	-3.102	-0.022
515	A	515	ALA	0	0.016	0.017	3.441	1.039	0.947	0.068	0.234	-0.210	0.000
516	A	516	VAL	0	-0.023	-0.016	6.030	0.358	0.358	0.000	0.000	0.000	0.000
517	A	517	LEU	0	-0.028	-0.018	2.616	0.019	0.455	0.319	-0.131	-0.624	-0.002
518	A	518	GLU	-1	-0.887	-0.937	6.451	0.449	0.449	0.000	0.000	0.000	0.000
519	A	519	ALA	0	-0.024	0.001	8.249	0.190	0.190	0.000	0.000	0.000	0.000
520	A	520	ALA	0	-0.002	-0.010	9.517	0.138	0.138	0.000	0.000	0.000	0.000
521	A	521	GLU	-1	-0.877	-0.912	7.899	0.231	0.231	0.000	0.000	0.000	0.000
522	A	522	GLU	-1	-0.903	-0.959	11.660	0.191	0.191	0.000	0.000	0.000	0.000
523	A	523	ARG	1	0.812	0.917	13.748	0.071	0.071	0.000	0.000	0.000	0.000
524	A	524	THR	0	-0.008	-0.013	13.362	0.054	0.054	0.000	0.000	0.000	0.000
525	A	525	PRO	0	0.020	0.000	13.970	-0.051	-0.051	0.000	0.000	0.000	0.000
526	A	526	HIS	0	0.057	0.034	14.735	-0.071	-0.071	0.000	0.000	0.000	0.000
527	A	527	VAL	0	0.005	0.009	10.231	0.008	0.008	0.000	0.000	0.000	0.000
528	A	528	LEU	0	0.004	0.000	9.929	-0.050	-0.050	0.000	0.000	0.000	0.000
529	A	529	ALA	0	-0.011	-0.009	11.880	-0.008	-0.008	0.000	0.000	0.000	0.000
530	A	530	GLN	0	-0.020	-0.028	14.438	0.014	0.014	0.000	0.000	0.000	0.000
531	A	531	TYR	0	0.008	-0.011	9.105	-0.120	-0.120	0.000	0.000	0.000	0.000
532	A	532	LEU	0	-0.017	-0.014	12.090	0.000	0.000	0.000	0.000	0.000	0.000
533	A	533	LEU	0	-0.025	0.011	14.080	0.027	0.027	0.000	0.000	0.000	0.000
534	A	534	ASP	-1	-0.847	-0.921	13.536	-0.189	-0.189	0.000	0.000	0.000	0.000
535	A	535	LEU	0	-0.029	-0.012	11.276	0.033	0.033	0.000	0.000	0.000	0.000
536	A	536	ALA	0	0.013	0.003	14.298	0.017	0.017	0.000	0.000	0.000	0.000
537	A	537	ALA	0	-0.023	-0.014	17.724	0.030	0.030	0.000	0.000	0.000	0.000
538	A	538	SER	0	-0.048	-0.047	15.675	0.025	0.025	0.000	0.000	0.000	0.000
539	A	539	TRP	0	0.024	0.000	17.560	0.009	0.009	0.000	0.000	0.000	0.000
540	A	540	ASN	0	0.013	0.008	18.866	0.021	0.021	0.000	0.000	0.000	0.000
541	A	541	ALA	0	-0.006	0.007	21.178	0.019	0.019	0.000	0.000	0.000	0.000
542	A	542	TYR	0	-0.032	-0.037	19.876	0.002	0.002	0.000	0.000	0.000	0.000
543	A	543	TYR	0	-0.034	-0.029	21.956	0.010	0.010	0.000	0.000	0.000	0.000
544	A	544	ASN	0	-0.027	-0.034	24.313	0.003	0.003	0.000	0.000	0.000	0.000
545	A	545	ALA	0	0.015	0.040	25.242	0.018	0.018	0.000	0.000	0.000	0.000
546	A	546	ARG	1	0.899	0.940	27.207	0.101	0.101	0.000	0.000	0.000	0.000
547	A	547	GLU	-1	-0.829	-0.889	28.584	-0.064	-0.064	0.000	0.000	0.000	0.000
548	A	548	ASN	0	-0.043	-0.027	32.507	0.000	0.000	0.000	0.000	0.000	0.000
549	A	549	GLY	0	0.016	0.011	36.039	-0.001	-0.001	0.000	0.000	0.000	0.000
550	A	550	GLN	0	-0.039	-0.013	33.197	-0.006	-0.006	0.000	0.000	0.000	0.000
551	A	551	PRO	0	0.000	-0.011	29.925	0.003	0.003	0.000	0.000	0.000	0.000
552	A	552	ALA	0	0.024	0.015	27.595	0.002	0.002	0.000	0.000	0.000	0.000
553	A	553	THR	0	0.012	0.006	22.860	-0.004	-0.004	0.000	0.000	0.000	0.000
554	A	554	PRO	0	-0.042	0.000	25.054	-0.021	-0.021	0.000	0.000	0.000	0.000
555	A	555	VAL	0	0.061	0.016	23.526	-0.001	-0.001	0.000	0.000	0.000	0.000
556	A	556	LEU	0	-0.009	-0.013	26.006	0.004	0.004	0.000	0.000	0.000	0.000
557	A	557	THR	0	-0.017	-0.013	29.031	0.004	0.004	0.000	0.000	0.000	0.000
558	A	558	ALA	0	-0.024	0.016	26.814	0.014	0.014	0.000	0.000	0.000	0.000
559	A	559	PRO	0	0.015	0.001	28.380	-0.004	-0.004	0.000	0.000	0.000	0.000
560	A	560	GLU	-1	-0.906	-0.961	27.483	-0.200	-0.200	0.000	0.000	0.000	0.000
561	A	561	GLY	0	0.044	0.027	24.246	0.013	0.013	0.000	0.000	0.000	0.000
562	A	562	LEU	0	0.005	-0.013	22.800	-0.034	-0.034	0.000	0.000	0.000	0.000
563	A	563	ARG	1	0.940	0.986	23.004	0.220	0.220	0.000	0.000	0.000	0.000
564	A	564	GLU	-1	-0.823	-0.917	21.714	-0.303	-0.303	0.000	0.000	0.000	0.000
565	A	565	LEU	0	-0.023	0.001	17.152	-0.059	-0.059	0.000	0.000	0.000	0.000
566	A	566	ARG	1	0.831	0.892	18.389	0.171	0.171	0.000	0.000	0.000	0.000
567	A	567	LEU	0	-0.004	0.008	19.784	-0.025	-0.025	0.000	0.000	0.000	0.000
568	A	568	SER	0	0.006	-0.001	15.939	-0.045	-0.045	0.000	0.000	0.000	0.000
569	A	569	LEU	0	-0.005	0.004	13.853	-0.106	-0.106	0.000	0.000	0.000	0.000
570	A	570	VAL	0	0.000	0.000	15.584	-0.044	-0.044	0.000	0.000	0.000	0.000
571	A	571	GLN	0	0.006	-0.001	16.624	-0.085	-0.085	0.000	0.000	0.000	0.000
572	A	572	SER	0	-0.028	-0.023	10.717	-0.057	-0.057	0.000	0.000	0.000	0.000
573	A	573	LEU	0	0.036	0.029	12.887	-0.107	-0.107	0.000	0.000	0.000	0.000
574	A	574	GLN	0	0.008	0.000	14.677	-0.061	-0.061	0.000	0.000	0.000	0.000
575	A	575	ARG	1	0.965	0.980	13.683	0.887	0.887	0.000	0.000	0.000	0.000
576	A	576	THR	0	-0.034	-0.023	9.752	-0.142	-0.142	0.000	0.000	0.000	0.000
577	A	577	LEU	0	0.001	0.003	12.285	-0.005	-0.005	0.000	0.000	0.000	0.000
578	A	578	ALA	0	-0.010	0.003	14.902	0.040	0.040	0.000	0.000	0.000	0.000
579	A	579	THR	0	-0.029	-0.019	11.414	-0.015	-0.015	0.000	0.000	0.000	0.000
580	A	580	GLY	0	0.049	0.021	12.299	0.006	0.006	0.000	0.000	0.000	0.000
581	A	581	LEU	0	-0.009	-0.016	12.995	0.068	0.068	0.000	0.000	0.000	0.000
582	A	582	ASP	-1	-0.869	-0.923	16.533	-0.521	-0.521	0.000	0.000	0.000	0.000
583	A	583	LEU	0	-0.037	-0.007	11.281	0.055	0.055	0.000	0.000	0.000	0.000
584	A	584	LEU	0	-0.031	-0.029	15.168	0.060	0.060	0.000	0.000	0.000	0.000
585	A	585	GLY	0	-0.016	-0.011	17.742	0.058	0.058	0.000	0.000	0.000	0.000
586	A	586	ILE	0	-0.077	-0.016	19.036	0.052	0.052	0.000	0.000	0.000	0.000
587	A	587	PRO	0	0.039	0.020	20.337	-0.040	-0.040	0.000	0.000	0.000	0.000
588	A	588	ALA	0	0.045	0.008	19.914	0.007	0.007	0.000	0.000	0.000	0.000
589	A	589	PRO	0	0.023	0.004	22.062	-0.002	-0.002	0.000	0.000	0.000	0.000
590	A	590	GLU	-1	-0.837	-0.908	24.615	-0.375	-0.375	0.000	0.000	0.000	0.000
591	A	591	VAL	0	-0.067	-0.032	25.980	0.005	0.005	0.000	0.000	0.000	0.000
592	A	592	MET	0	0.025	0.040	26.271	-0.002	-0.002	0.000	0.000	0.000	0.000

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