FMO DATABASE

FMODB ID: 5JM6Z

Calculation Name: 4NA2-B-Xray372

Preferred Name:

Target Type:

Ligand Name: (2s)-2-amino-3-oxopropyl 4-{[(2s)-2-hydroxy-4-methylpentanoyl]amino}butanoate

ligand 3-letter code: 2JF

PDB ID: 4NA2

Chain ID: B

ChEMBL ID:

UniProt ID: P40806

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	585
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-12858136.902528
FMO2-HF: Nuclear repulsion	12628644.005915
FMO2-HF: Total energy	-229492.896614
FMO2-MP2: Total energy	-230160.497903

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(B:4:PHE)

Summations of interaction energy for fragment #1(B:4:PHE)

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.
-15.287	0.077999999999998	7.355	-6.546	-16.175	-0.01

Interaction energy analysis for fragmet #1(B:4:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.012 / q_NPA : -0.006

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	B	6	PRO	0	0.020	0.008	2.622	-0.238	3.357	0.815	-1.639	-2.771	0.007
4	B	7	VAL	0	0.018	0.008	3.639	0.356	0.626	0.005	0.113	-0.388	0.000
5	B	8	ALA	0	-0.017	-0.006	5.927	-0.098	-0.098	0.000	0.000	0.000	0.000
6	B	9	ILE	0	0.010	-0.005	9.183	0.105	0.105	0.000	0.000	0.000	0.000
7	B	10	VAL	0	0.010	-0.006	11.439	0.029	0.029	0.000	0.000	0.000	0.000
8	B	11	GLY	0	0.010	0.018	14.646	0.039	0.039	0.000	0.000	0.000	0.000
9	B	12	ILE	0	-0.047	-0.014	15.295	-0.009	-0.009	0.000	0.000	0.000	0.000
10	B	13	SER	0	-0.019	-0.015	17.822	0.022	0.022	0.000	0.000	0.000	0.000
11	B	14	GLY	0	0.024	0.000	20.159	-0.002	-0.002	0.000	0.000	0.000	0.000
12	B	15	ARG	1	0.833	0.942	22.674	0.073	0.073	0.000	0.000	0.000	0.000
13	B	16	PHE	0	0.013	-0.003	20.657	0.003	0.003	0.000	0.000	0.000	0.000
14	B	17	PRO	0	0.025	0.018	26.479	0.000	0.000	0.000	0.000	0.000	0.000
15	B	18	GLY	0	0.020	0.014	29.614	-0.002	-0.002	0.000	0.000	0.000	0.000
16	B	19	ALA	0	-0.067	-0.027	27.400	-0.003	-0.003	0.000	0.000	0.000	0.000
17	B	20	MET	0	0.038	0.018	28.611	0.000	0.000	0.000	0.000	0.000	0.000
18	B	21	ASP	-1	-0.875	-0.955	26.508	-0.120	-0.120	0.000	0.000	0.000	0.000
19	B	22	ILE	0	0.024	-0.007	20.599	0.004	0.004	0.000	0.000	0.000	0.000
20	B	23	ASP	-1	-0.787	-0.873	24.317	-0.159	-0.159	0.000	0.000	0.000	0.000
21	B	24	GLU	-1	-0.900	-0.938	27.013	-0.077	-0.077	0.000	0.000	0.000	0.000
22	B	25	PHE	0	0.002	-0.011	21.080	0.007	0.007	0.000	0.000	0.000	0.000
23	B	26	TRP	0	0.039	0.006	22.993	0.001	0.001	0.000	0.000	0.000	0.000
24	B	27	LYS	1	0.902	0.945	25.871	0.086	0.086	0.000	0.000	0.000	0.000
25	B	28	ASN	0	0.026	0.008	29.102	0.010	0.010	0.000	0.000	0.000	0.000
26	B	29	LEU	0	-0.019	0.001	23.242	0.006	0.006	0.000	0.000	0.000	0.000
27	B	30	GLU	-1	-0.884	-0.928	27.458	-0.096	-0.096	0.000	0.000	0.000	0.000
28	B	31	GLU	-1	-0.822	-0.882	29.073	-0.069	-0.069	0.000	0.000	0.000	0.000
29	B	32	GLY	0	-0.018	0.004	30.313	0.006	0.006	0.000	0.000	0.000	0.000
30	B	33	LYS	1	0.792	0.888	31.338	0.070	0.070	0.000	0.000	0.000	0.000
31	B	34	ASP	-1	-0.788	-0.883	31.053	-0.028	-0.028	0.000	0.000	0.000	0.000
32	B	35	SER	0	-0.011	-0.018	30.619	-0.001	-0.001	0.000	0.000	0.000	0.000
33	B	36	ILE	0	-0.063	-0.011	30.554	0.001	0.001	0.000	0.000	0.000	0.000
34	B	37	THR	0	-0.001	-0.002	34.106	-0.001	-0.001	0.000	0.000	0.000	0.000
35	B	38	GLU	-1	-0.855	-0.921	37.122	-0.006	-0.006	0.000	0.000	0.000	0.000
36	B	39	VAL	0	-0.025	-0.015	37.474	-0.003	-0.003	0.000	0.000	0.000	0.000
37	B	40	PRO	0	-0.003	0.022	37.699	0.001	0.001	0.000	0.000	0.000	0.000
38	B	41	LYS	1	0.876	0.899	40.636	0.011	0.011	0.000	0.000	0.000	0.000
39	B	42	ASP	-1	-0.876	-0.944	39.024	-0.021	-0.021	0.000	0.000	0.000	0.000
40	B	43	ARG	1	0.750	0.880	33.414	0.025	0.025	0.000	0.000	0.000	0.000
41	B	44	TRP	0	0.046	0.007	35.992	0.002	0.002	0.000	0.000	0.000	0.000
42	B	45	ASP	-1	-0.821	-0.898	42.348	-0.007	-0.007	0.000	0.000	0.000	0.000
43	B	46	TRP	0	0.000	-0.025	42.195	0.003	0.003	0.000	0.000	0.000	0.000
44	B	47	ARG	1	0.929	0.964	43.970	0.009	0.009	0.000	0.000	0.000	0.000
45	B	48	GLU	-1	-0.941	-0.949	47.208	0.003	0.003	0.000	0.000	0.000	0.000
46	B	49	HIS	0	-0.050	-0.038	43.988	0.004	0.004	0.000	0.000	0.000	0.000
47	B	50	TYR	0	-0.009	0.007	43.933	0.002	0.002	0.000	0.000	0.000	0.000
48	B	51	GLY	0	0.007	-0.005	46.275	0.000	0.000	0.000	0.000	0.000	0.000
49	B	52	ASN	0	-0.002	-0.018	45.787	0.000	0.000	0.000	0.000	0.000	0.000
50	B	53	PRO	0	0.025	0.035	41.785	0.001	0.001	0.000	0.000	0.000	0.000
51	B	54	ASP	-1	-0.884	-0.930	43.122	0.034	0.034	0.000	0.000	0.000	0.000
52	B	55	THR	0	-0.093	-0.058	45.201	0.001	0.001	0.000	0.000	0.000	0.000
53	B	56	ASP	-1	-0.862	-0.903	47.755	0.017	0.017	0.000	0.000	0.000	0.000
54	B	57	VAL	0	-0.010	-0.018	46.736	0.001	0.001	0.000	0.000	0.000	0.000
55	B	58	ASN	0	-0.053	-0.036	44.370	0.000	0.000	0.000	0.000	0.000	0.000
56	B	59	LYS	1	0.870	0.957	45.052	-0.014	-0.014	0.000	0.000	0.000	0.000
57	B	60	THR	0	-0.002	-0.020	40.245	0.002	0.002	0.000	0.000	0.000	0.000
58	B	61	ASP	-1	-0.821	-0.908	41.244	0.015	0.015	0.000	0.000	0.000	0.000
59	B	62	ILE	0	-0.049	-0.018	36.184	-0.003	-0.003	0.000	0.000	0.000	0.000
60	B	63	LYS	1	0.848	0.919	39.615	0.004	0.004	0.000	0.000	0.000	0.000
61	B	64	TRP	0	0.027	0.001	36.489	-0.003	-0.003	0.000	0.000	0.000	0.000
62	B	65	GLY	0	0.007	-0.006	33.222	0.004	0.004	0.000	0.000	0.000	0.000
63	B	66	GLY	0	0.047	0.024	30.483	-0.003	-0.003	0.000	0.000	0.000	0.000
64	B	67	PHE	0	-0.001	-0.004	30.584	0.001	0.001	0.000	0.000	0.000	0.000
65	B	68	ILE	0	-0.020	-0.002	28.039	-0.004	-0.004	0.000	0.000	0.000	0.000
66	B	69	ASP	-1	-0.871	-0.934	31.589	-0.048	-0.048	0.000	0.000	0.000	0.000
67	B	70	GLY	0	-0.019	-0.019	32.466	-0.004	-0.004	0.000	0.000	0.000	0.000
68	B	71	VAL	0	0.024	0.009	31.036	-0.003	-0.003	0.000	0.000	0.000	0.000
69	B	72	ALA	0	-0.008	-0.009	33.013	0.001	0.001	0.000	0.000	0.000	0.000
70	B	73	GLU	-1	-0.847	-0.899	33.736	-0.059	-0.059	0.000	0.000	0.000	0.000
71	B	74	PHE	0	-0.029	-0.029	30.076	-0.001	-0.001	0.000	0.000	0.000	0.000
72	B	75	ASP	-1	-0.798	-0.900	33.324	-0.064	-0.064	0.000	0.000	0.000	0.000
73	B	76	PRO	0	0.012	0.007	34.012	-0.003	-0.003	0.000	0.000	0.000	0.000
74	B	77	LEU	0	0.033	0.005	35.326	0.000	0.000	0.000	0.000	0.000	0.000
75	B	78	PHE	0	-0.068	-0.013	29.409	-0.001	-0.001	0.000	0.000	0.000	0.000
76	B	79	PHE	0	-0.014	-0.025	27.648	-0.005	-0.005	0.000	0.000	0.000	0.000
77	B	80	GLY	0	-0.028	0.008	32.340	0.002	0.002	0.000	0.000	0.000	0.000
78	B	81	ILE	0	-0.044	-0.021	31.761	0.004	0.004	0.000	0.000	0.000	0.000
79	B	82	SER	0	-0.030	-0.058	36.248	-0.001	-0.001	0.000	0.000	0.000	0.000
80	B	83	PRO	0	0.045	-0.007	39.328	0.002	0.002	0.000	0.000	0.000	0.000
81	B	84	ARG	1	0.875	0.951	40.924	0.012	0.012	0.000	0.000	0.000	0.000
82	B	85	GLU	-1	-0.820	-0.884	37.535	-0.023	-0.023	0.000	0.000	0.000	0.000
83	B	86	ALA	0	-0.002	0.001	36.291	0.001	0.001	0.000	0.000	0.000	0.000
84	B	87	ASP	-1	-0.823	-0.908	36.681	-0.022	-0.022	0.000	0.000	0.000	0.000
85	B	88	TYR	0	-0.102	-0.075	37.951	0.003	0.003	0.000	0.000	0.000	0.000
86	B	89	VAL	0	-0.046	-0.009	31.775	0.003	0.003	0.000	0.000	0.000	0.000
87	B	90	ASP	-1	-0.815	-0.914	30.437	-0.011	-0.011	0.000	0.000	0.000	0.000
88	B	91	PRO	0	0.047	0.026	30.671	-0.005	-0.005	0.000	0.000	0.000	0.000
89	B	92	GLN	0	-0.001	0.008	25.022	-0.011	-0.011	0.000	0.000	0.000	0.000
90	B	93	GLN	0	0.001	-0.004	25.971	-0.011	-0.011	0.000	0.000	0.000	0.000
91	B	94	ARG	1	0.825	0.912	27.151	0.022	0.022	0.000	0.000	0.000	0.000
92	B	95	LEU	0	0.040	0.025	26.240	-0.009	-0.009	0.000	0.000	0.000	0.000
93	B	96	LEU	0	0.000	0.009	21.785	-0.011	-0.011	0.000	0.000	0.000	0.000
94	B	97	MET	0	0.016	-0.008	23.384	-0.010	-0.010	0.000	0.000	0.000	0.000
95	B	98	THR	0	-0.034	-0.027	25.333	-0.010	-0.010	0.000	0.000	0.000	0.000
96	B	99	TYR	0	0.004	-0.021	22.287	-0.005	-0.005	0.000	0.000	0.000	0.000
97	B	100	VAL	0	0.008	0.015	19.401	-0.018	-0.018	0.000	0.000	0.000	0.000
98	B	101	TRP	0	0.009	-0.002	21.069	-0.017	-0.017	0.000	0.000	0.000	0.000
99	B	102	LYS	1	0.846	0.908	23.526	0.106	0.106	0.000	0.000	0.000	0.000
100	B	103	ALA	0	-0.016	0.003	17.999	-0.011	-0.011	0.000	0.000	0.000	0.000
101	B	104	LEU	0	0.035	0.021	18.715	-0.026	-0.026	0.000	0.000	0.000	0.000
102	B	105	GLU	-1	-0.723	-0.845	20.693	-0.148	-0.148	0.000	0.000	0.000	0.000
103	B	106	ASP	-1	-0.775	-0.828	19.818	-0.260	-0.260	0.000	0.000	0.000	0.000
104	B	107	ALA	0	0.037	0.016	17.710	-0.015	-0.015	0.000	0.000	0.000	0.000
105	B	108	GLY	0	-0.065	-0.015	19.290	-0.017	-0.017	0.000	0.000	0.000	0.000
106	B	109	CYS	0	-0.025	-0.013	19.322	-0.010	-0.010	0.000	0.000	0.000	0.000
107	B	110	SER	0	0.045	0.029	21.467	0.019	0.019	0.000	0.000	0.000	0.000
108	B	111	PRO	0	0.046	0.023	23.748	-0.009	-0.009	0.000	0.000	0.000	0.000
109	B	112	GLN	0	0.003	-0.002	24.996	0.005	0.005	0.000	0.000	0.000	0.000
110	B	113	SER	0	-0.071	-0.041	22.868	-0.003	-0.003	0.000	0.000	0.000	0.000
111	B	114	LEU	0	0.021	0.001	18.373	-0.013	-0.013	0.000	0.000	0.000	0.000
112	B	115	SER	0	0.022	0.041	22.197	0.011	0.011	0.000	0.000	0.000	0.000
113	B	116	GLY	0	-0.021	-0.006	24.532	-0.005	-0.005	0.000	0.000	0.000	0.000
114	B	117	THR	0	-0.045	-0.016	19.195	0.001	0.001	0.000	0.000	0.000	0.000
115	B	118	GLY	0	0.065	0.017	17.776	0.018	0.018	0.000	0.000	0.000	0.000
116	B	119	THR	0	-0.029	-0.029	15.702	-0.014	-0.014	0.000	0.000	0.000	0.000
117	B	120	GLY	0	0.060	0.037	14.407	0.030	0.030	0.000	0.000	0.000	0.000
118	B	121	ILE	0	-0.064	-0.038	15.333	-0.032	-0.032	0.000	0.000	0.000	0.000
119	B	122	PHE	0	0.019	0.013	12.052	0.024	0.024	0.000	0.000	0.000	0.000
120	B	123	ILE	0	-0.011	-0.008	15.177	-0.023	-0.023	0.000	0.000	0.000	0.000
121	B	124	GLY	0	0.027	0.014	17.664	0.024	0.024	0.000	0.000	0.000	0.000
122	B	125	THR	0	-0.021	-0.022	18.968	-0.011	-0.011	0.000	0.000	0.000	0.000
123	B	126	GLY	0	0.049	0.019	22.634	0.013	0.013	0.000	0.000	0.000	0.000
124	B	127	ASN	0	-0.017	-0.013	25.583	-0.011	-0.011	0.000	0.000	0.000	0.000
125	B	128	THR	0	0.012	0.003	28.026	0.005	0.005	0.000	0.000	0.000	0.000
126	B	129	GLY	0	0.049	0.029	30.726	-0.002	-0.002	0.000	0.000	0.000	0.000
127	B	130	TYR	0	0.018	-0.009	33.549	-0.002	-0.002	0.000	0.000	0.000	0.000
128	B	131	LYS	1	0.907	0.946	35.028	-0.021	-0.021	0.000	0.000	0.000	0.000
129	B	132	ASP	-1	-0.842	-0.928	36.183	0.019	0.019	0.000	0.000	0.000	0.000
130	B	133	LEU	0	-0.006	0.002	37.671	0.000	0.000	0.000	0.000	0.000	0.000
131	B	134	PHE	0	0.009	-0.004	38.481	-0.001	-0.001	0.000	0.000	0.000	0.000
132	B	135	HIS	0	-0.025	-0.004	41.639	0.000	0.000	0.000	0.000	0.000	0.000
133	B	136	ARG	1	0.803	0.869	41.393	-0.006	-0.006	0.000	0.000	0.000	0.000
134	B	137	ALA	0	-0.012	0.000	44.611	0.000	0.000	0.000	0.000	0.000	0.000
135	B	138	ASN	0	-0.094	-0.048	46.469	0.000	0.000	0.000	0.000	0.000	0.000
136	B	139	LEU	0	-0.003	0.019	43.802	0.000	0.000	0.000	0.000	0.000	0.000
137	B	140	PRO	0	-0.014	-0.004	45.733	0.002	0.002	0.000	0.000	0.000	0.000
138	B	141	ILE	0	0.017	0.003	41.948	-0.001	-0.001	0.000	0.000	0.000	0.000
139	B	142	GLU	-1	-0.802	-0.882	42.583	-0.005	-0.005	0.000	0.000	0.000	0.000
140	B	143	GLY	0	0.008	-0.009	41.113	0.002	0.002	0.000	0.000	0.000	0.000
141	B	144	HIS	0	0.011	0.001	38.544	0.001	0.001	0.000	0.000	0.000	0.000
142	B	145	ALA	0	0.036	0.022	36.806	-0.001	-0.001	0.000	0.000	0.000	0.000
143	B	146	ALA	0	0.001	0.004	35.360	0.001	0.001	0.000	0.000	0.000	0.000
144	B	147	THR	0	0.011	-0.008	32.129	0.001	0.001	0.000	0.000	0.000	0.000
145	B	148	GLY	0	0.027	0.026	32.028	-0.004	-0.004	0.000	0.000	0.000	0.000
146	B	149	HIS	0	-0.068	-0.056	32.262	0.000	0.000	0.000	0.000	0.000	0.000
147	B	150	MET	0	-0.021	0.001	33.169	0.003	0.003	0.000	0.000	0.000	0.000
148	B	151	ILE	0	-0.005	0.002	27.855	0.006	0.006	0.000	0.000	0.000	0.000
149	B	152	PRO	0	0.038	0.017	25.368	-0.006	-0.006	0.000	0.000	0.000	0.000
150	B	153	SER	0	0.032	0.015	23.531	-0.008	-0.008	0.000	0.000	0.000	0.000
151	B	154	VAL	0	0.014	0.010	24.157	-0.006	-0.006	0.000	0.000	0.000	0.000
152	B	155	GLY	0	0.023	0.017	25.184	-0.007	-0.007	0.000	0.000	0.000	0.000
153	B	156	PRO	0	0.003	0.001	20.309	-0.009	-0.009	0.000	0.000	0.000	0.000
154	B	157	ASN	0	-0.012	-0.018	22.208	-0.009	-0.009	0.000	0.000	0.000	0.000
155	B	158	ARG	1	0.861	0.932	24.053	0.023	0.023	0.000	0.000	0.000	0.000
156	B	159	MET	0	-0.031	0.000	22.673	-0.001	-0.001	0.000	0.000	0.000	0.000
157	B	160	SER	0	0.037	0.006	21.315	-0.015	-0.015	0.000	0.000	0.000	0.000
158	B	161	TYR	0	-0.045	-0.020	23.200	-0.003	-0.003	0.000	0.000	0.000	0.000
159	B	162	PHE	0	-0.053	-0.025	26.728	-0.004	-0.004	0.000	0.000	0.000	0.000
160	B	163	LEU	0	-0.013	-0.005	21.588	-0.006	-0.006	0.000	0.000	0.000	0.000
161	B	164	ASN	0	-0.048	-0.022	24.938	-0.001	-0.001	0.000	0.000	0.000	0.000
162	B	165	ILE	0	-0.041	0.000	18.995	-0.009	-0.009	0.000	0.000	0.000	0.000
163	B	166	HIS	0	-0.034	-0.033	20.518	0.022	0.022	0.000	0.000	0.000	0.000
164	B	167	GLY	0	0.006	0.029	16.437	0.015	0.015	0.000	0.000	0.000	0.000
165	B	168	PRO	0	-0.028	-0.013	13.823	0.006	0.006	0.000	0.000	0.000	0.000
166	B	169	SER	0	0.038	0.032	16.531	-0.023	-0.023	0.000	0.000	0.000	0.000
167	B	170	GLU	-1	-0.812	-0.885	14.860	0.097	0.097	0.000	0.000	0.000	0.000
168	B	171	PRO	0	-0.051	-0.019	17.974	-0.019	-0.019	0.000	0.000	0.000	0.000
169	B	172	VAL	0	-0.025	-0.031	14.524	0.017	0.017	0.000	0.000	0.000	0.000
170	B	173	GLU	-1	-0.862	-0.941	17.803	0.064	0.064	0.000	0.000	0.000	0.000
171	B	174	THR	0	0.000	-0.012	16.395	0.016	0.016	0.000	0.000	0.000	0.000
172	B	175	ALA	0	0.036	0.014	19.403	0.009	0.009	0.000	0.000	0.000	0.000
173	B	176	2JF	0	-0.043	-0.035	20.869	-0.003	-0.003	0.000	0.000	0.000	0.000
174	B	177	SER	0	-0.003	0.011	15.855	-0.017	-0.017	0.000	0.000	0.000	0.000
175	B	178	SER	0	0.029	0.015	15.531	0.004	0.004	0.000	0.000	0.000	0.000
176	B	179	SER	0	0.006	-0.028	15.490	-0.006	-0.006	0.000	0.000	0.000	0.000
177	B	180	LEU	0	-0.071	-0.026	11.234	-0.042	-0.042	0.000	0.000	0.000	0.000
178	B	181	VAL	0	0.018	0.006	10.833	-0.007	-0.007	0.000	0.000	0.000	0.000
179	B	182	ALA	0	-0.014	0.008	10.961	0.002	0.002	0.000	0.000	0.000	0.000
180	B	183	ILE	0	0.007	0.010	7.198	-0.028	-0.028	0.000	0.000	0.000	0.000
181	B	184	HIS	0	0.048	0.045	6.581	-0.128	-0.128	0.000	0.000	0.000	0.000
182	B	185	ARG	1	0.782	0.882	6.666	-0.141	-0.141	0.000	0.000	0.000	0.000
183	B	186	ALA	0	0.001	-0.004	8.916	0.014	0.014	0.000	0.000	0.000	0.000
184	B	187	VAL	0	0.013	-0.014	2.538	-0.788	-0.159	0.756	-0.242	-1.143	-0.001
185	B	188	THR	0	-0.047	-0.038	4.693	0.016	0.152	-0.001	-0.011	-0.124	0.000
186	B	189	ALA	0	0.005	0.009	5.549	0.151	0.151	0.000	0.000	0.000	0.000
187	B	190	MET	0	-0.061	-0.023	6.633	-0.007	-0.007	0.000	0.000	0.000	0.000
188	B	191	GLN	0	-0.033	-0.012	2.691	-3.946	-0.441	2.698	-1.949	-4.254	-0.016
189	B	192	ASN	0	-0.085	-0.055	6.129	0.010	0.010	0.000	0.000	0.000	0.000
190	B	193	GLY	0	0.005	0.004	9.028	-0.009	-0.009	0.000	0.000	0.000	0.000
191	B	194	ASP	-1	-0.887	-0.924	11.129	0.140	0.140	0.000	0.000	0.000	0.000
192	B	195	CYS	0	-0.098	-0.046	11.059	-0.029	-0.029	0.000	0.000	0.000	0.000
193	B	196	GLU	-1	-0.833	-0.906	11.533	-0.386	-0.386	0.000	0.000	0.000	0.000
194	B	197	MET	0	-0.047	-0.017	11.854	-0.094	-0.094	0.000	0.000	0.000	0.000
195	B	198	ALA	0	0.031	0.007	10.775	0.061	0.061	0.000	0.000	0.000	0.000
196	B	199	ILE	0	-0.022	0.004	12.832	-0.042	-0.042	0.000	0.000	0.000	0.000
197	B	200	ALA	0	0.031	0.014	11.794	0.036	0.036	0.000	0.000	0.000	0.000
198	B	201	GLY	0	0.050	0.007	13.830	-0.022	-0.022	0.000	0.000	0.000	0.000
199	B	202	GLY	0	-0.033	-0.009	16.040	0.027	0.027	0.000	0.000	0.000	0.000
200	B	203	VAL	0	-0.032	-0.010	19.117	-0.013	-0.013	0.000	0.000	0.000	0.000
201	B	204	ASN	0	-0.029	-0.003	22.896	0.017	0.017	0.000	0.000	0.000	0.000
202	B	205	THR	0	0.021	-0.010	25.430	-0.004	-0.004	0.000	0.000	0.000	0.000
203	B	206	ILE	0	-0.040	-0.028	29.199	0.008	0.008	0.000	0.000	0.000	0.000
204	B	207	LEU	0	-0.019	-0.004	32.195	-0.003	-0.003	0.000	0.000	0.000	0.000
205	B	208	THR	0	0.016	0.013	35.110	-0.001	-0.001	0.000	0.000	0.000	0.000
206	B	209	GLU	-1	-0.761	-0.846	36.298	0.008	0.008	0.000	0.000	0.000	0.000
207	B	210	GLU	-1	-0.942	-0.976	36.976	0.027	0.027	0.000	0.000	0.000	0.000
208	B	211	ALA	0	-0.005	-0.007	32.466	0.003	0.003	0.000	0.000	0.000	0.000
209	B	212	HIS	0	0.026	0.003	33.740	0.005	0.005	0.000	0.000	0.000	0.000
210	B	213	ILE	0	0.021	0.009	36.106	0.003	0.003	0.000	0.000	0.000	0.000
211	B	214	SER	0	-0.016	-0.006	35.626	0.003	0.003	0.000	0.000	0.000	0.000
212	B	215	TYR	0	0.035	-0.009	29.113	0.006	0.006	0.000	0.000	0.000	0.000
213	B	216	SER	0	-0.023	0.008	34.550	0.002	0.002	0.000	0.000	0.000	0.000
214	B	217	LYS	1	0.822	0.894	37.385	-0.027	-0.027	0.000	0.000	0.000	0.000
215	B	218	ALA	0	-0.057	-0.013	34.420	0.003	0.003	0.000	0.000	0.000	0.000
216	B	219	GLY	0	0.009	0.019	35.722	0.004	0.004	0.000	0.000	0.000	0.000
217	B	220	MET	0	-0.094	-0.040	29.352	0.003	0.003	0.000	0.000	0.000	0.000
218	B	221	LEU	0	-0.056	-0.036	31.766	-0.002	-0.002	0.000	0.000	0.000	0.000
219	B	222	SER	0	-0.009	0.002	33.832	-0.001	-0.001	0.000	0.000	0.000	0.000
220	B	223	THR	0	0.041	0.009	35.518	-0.002	-0.002	0.000	0.000	0.000	0.000
221	B	224	ASP	-1	-0.834	-0.903	37.899	0.009	0.009	0.000	0.000	0.000	0.000
222	B	225	GLY	0	-0.021	-0.002	35.439	-0.004	-0.004	0.000	0.000	0.000	0.000
223	B	226	ARG	1	0.812	0.879	33.185	0.013	0.013	0.000	0.000	0.000	0.000
224	B	227	CYS	0	-0.021	0.033	28.203	0.005	0.005	0.000	0.000	0.000	0.000
225	B	228	LYS	1	0.808	0.902	29.732	-0.014	-0.014	0.000	0.000	0.000	0.000
226	B	229	THR	0	0.007	-0.013	25.182	0.003	0.003	0.000	0.000	0.000	0.000
227	B	230	PHE	0	-0.047	-0.037	23.293	-0.005	-0.005	0.000	0.000	0.000	0.000
228	B	231	SER	0	0.038	0.030	29.411	0.001	0.001	0.000	0.000	0.000	0.000
229	B	232	ALA	0	-0.046	-0.029	33.068	0.007	0.007	0.000	0.000	0.000	0.000
230	B	233	ASP	-1	-0.901	-0.948	35.913	0.008	0.008	0.000	0.000	0.000	0.000
231	B	234	ALA	0	-0.080	-0.034	31.787	0.000	0.000	0.000	0.000	0.000	0.000
232	B	235	ASN	0	0.025	0.017	33.713	0.003	0.003	0.000	0.000	0.000	0.000
233	B	236	GLY	0	0.023	0.007	31.735	0.001	0.001	0.000	0.000	0.000	0.000
234	B	237	TYR	0	-0.104	-0.081	28.435	-0.003	-0.003	0.000	0.000	0.000	0.000
235	B	238	VAL	0	0.024	0.001	30.098	0.001	0.001	0.000	0.000	0.000	0.000
236	B	239	ARG	1	0.818	0.878	29.134	-0.015	-0.015	0.000	0.000	0.000	0.000
237	B	240	GLY	0	0.055	0.032	28.129	-0.004	-0.004	0.000	0.000	0.000	0.000
238	B	241	GLU	-1	-0.778	-0.856	27.209	-0.023	-0.023	0.000	0.000	0.000	0.000
239	B	242	GLY	0	0.030	-0.009	24.866	-0.004	-0.004	0.000	0.000	0.000	0.000
240	B	243	VAL	0	-0.038	-0.013	22.044	0.007	0.007	0.000	0.000	0.000	0.000
241	B	244	GLY	0	0.002	0.011	19.133	-0.007	-0.007	0.000	0.000	0.000	0.000
242	B	245	MET	0	-0.077	-0.032	17.119	0.005	0.005	0.000	0.000	0.000	0.000
243	B	246	VAL	0	0.025	-0.001	11.793	-0.014	-0.014	0.000	0.000	0.000	0.000
244	B	247	MET	0	-0.040	-0.019	14.089	0.003	0.003	0.000	0.000	0.000	0.000
245	B	248	LEU	0	-0.017	-0.009	8.004	-0.055	-0.055	0.000	0.000	0.000	0.000
246	B	249	LYS	1	0.873	0.903	10.250	0.536	0.536	0.000	0.000	0.000	0.000
247	B	250	LYS	1	0.954	0.992	8.157	0.458	0.458	0.000	0.000	0.000	0.000
248	B	251	LEU	0	-0.021	-0.015	7.426	0.088	0.088	0.000	0.000	0.000	0.000
249	B	252	GLU	-1	-0.900	-0.951	9.263	-1.171	-1.171	0.000	0.000	0.000	0.000
250	B	253	ASP	-1	-0.790	-0.894	11.952	-0.504	-0.504	0.000	0.000	0.000	0.000
251	B	254	ALA	0	-0.079	-0.030	12.143	0.092	0.092	0.000	0.000	0.000	0.000
252	B	255	GLU	-1	-0.853	-0.904	12.819	-0.764	-0.764	0.000	0.000	0.000	0.000
253	B	256	ARG	1	0.787	0.893	14.989	0.638	0.638	0.000	0.000	0.000	0.000
254	B	257	ASP	-1	-0.834	-0.909	17.209	-0.386	-0.386	0.000	0.000	0.000	0.000
255	B	258	GLY	0	0.001	0.016	18.238	0.042	0.042	0.000	0.000	0.000	0.000
256	B	259	ASN	0	0.010	-0.006	15.721	0.021	0.021	0.000	0.000	0.000	0.000
257	B	260	HIS	0	-0.086	-0.033	17.099	-0.050	-0.050	0.000	0.000	0.000	0.000
258	B	261	ILE	0	-0.009	-0.013	11.612	-0.011	-0.011	0.000	0.000	0.000	0.000
259	B	262	TYR	0	-0.078	-0.068	14.187	0.023	0.023	0.000	0.000	0.000	0.000
260	B	263	GLY	0	-0.014	-0.011	11.453	0.049	0.049	0.000	0.000	0.000	0.000
261	B	264	VAL	0	-0.014	-0.010	5.434	-0.016	-0.016	0.000	0.000	0.000	0.000
262	B	265	ILE	0	0.003	0.003	3.211	-0.187	0.210	0.018	-0.064	-0.350	0.000
263	B	266	ARG	1	0.847	0.884	2.729	-1.181	0.425	0.340	-0.687	-1.259	-0.007
264	B	267	GLY	0	0.048	0.030	2.857	-0.641	0.955	1.732	-1.070	-2.258	0.001
265	B	268	THR	0	-0.056	-0.035	3.549	-2.021	-1.566	0.012	0.042	-0.510	0.001
266	B	269	ALA	0	-0.041	-0.013	5.629	0.513	0.513	0.000	0.000	0.000	0.000
267	B	270	GLU	-1	-0.836	-0.937	8.402	0.139	0.139	0.000	0.000	0.000	0.000
268	B	271	ASN	0	-0.055	-0.026	11.159	0.055	0.055	0.000	0.000	0.000	0.000
269	B	272	HIS	0	0.051	0.028	14.467	-0.036	-0.036	0.000	0.000	0.000	0.000
270	B	273	GLY	0	0.004	0.001	18.207	0.022	0.022	0.000	0.000	0.000	0.000
271	B	274	GLY	0	0.008	0.013	21.101	-0.003	-0.003	0.000	0.000	0.000	0.000
272	B	275	ARG	1	0.902	0.942	23.227	-0.177	-0.177	0.000	0.000	0.000	0.000
273	B	276	ALA	0	0.036	0.030	25.384	0.004	0.004	0.000	0.000	0.000	0.000
274	B	277	ASN	0	-0.015	-0.010	27.289	-0.004	-0.004	0.000	0.000	0.000	0.000
275	B	278	THR	0	0.027	0.018	29.917	-0.003	-0.003	0.000	0.000	0.000	0.000
276	B	279	LEU	0	0.014	-0.005	27.154	0.009	0.009	0.000	0.000	0.000	0.000
277	B	280	THR	0	0.031	0.021	26.865	0.007	0.007	0.000	0.000	0.000	0.000
278	B	281	SER	0	-0.074	-0.030	27.708	-0.009	-0.009	0.000	0.000	0.000	0.000
279	B	282	PRO	0	0.034	0.022	23.825	0.015	0.015	0.000	0.000	0.000	0.000
280	B	283	ASN	0	0.013	-0.017	22.564	-0.008	-0.008	0.000	0.000	0.000	0.000
281	B	284	PRO	0	0.066	0.036	21.853	0.024	0.024	0.000	0.000	0.000	0.000
282	B	285	LYS	1	0.830	0.906	20.577	-0.337	-0.337	0.000	0.000	0.000	0.000
283	B	286	ALA	0	0.016	0.011	19.128	0.032	0.032	0.000	0.000	0.000	0.000
284	B	287	GLN	0	0.018	0.002	17.496	0.041	0.041	0.000	0.000	0.000	0.000
285	B	288	ALA	0	0.006	0.010	17.084	0.024	0.024	0.000	0.000	0.000	0.000
286	B	289	ASP	-1	-0.808	-0.905	16.376	0.459	0.459	0.000	0.000	0.000	0.000
287	B	290	LEU	0	-0.103	-0.030	12.213	0.114	0.114	0.000	0.000	0.000	0.000
288	B	291	LEU	0	0.011	0.002	12.022	0.118	0.118	0.000	0.000	0.000	0.000
289	B	292	VAL	0	0.006	0.010	12.500	0.062	0.062	0.000	0.000	0.000	0.000
290	B	293	ARG	1	0.878	0.930	8.600	-1.016	-1.016	0.000	0.000	0.000	0.000
291	B	294	ALA	0	0.014	0.007	7.923	0.396	0.396	0.000	0.000	0.000	0.000
292	B	295	TYR	0	0.010	-0.023	7.501	0.212	0.212	0.000	0.000	0.000	0.000
293	B	296	ARG	1	0.818	0.897	8.801	-0.730	-0.730	0.000	0.000	0.000	0.000
294	B	297	GLN	0	-0.002	0.014	3.125	-3.124	-0.383	0.977	-0.948	-2.770	0.005
295	B	298	ALA	0	-0.005	0.005	3.887	-0.698	-0.263	0.003	-0.091	-0.348	0.000
296	B	299	ASP	-1	-0.950	-0.957	5.509	-1.090	-1.090	0.000	0.000	0.000	0.000
297	B	300	ILE	0	-0.058	-0.017	7.674	-0.256	-0.256	0.000	0.000	0.000	0.000
298	B	301	ASP	-1	-0.816	-0.883	10.113	0.114	0.114	0.000	0.000	0.000	0.000
299	B	302	PRO	0	0.067	0.031	13.888	-0.048	-0.048	0.000	0.000	0.000	0.000
300	B	303	SER	0	-0.105	-0.078	15.567	-0.024	-0.024	0.000	0.000	0.000	0.000
301	B	304	THR	0	-0.054	-0.043	13.866	-0.059	-0.059	0.000	0.000	0.000	0.000
302	B	305	VAL	0	-0.031	0.002	12.529	-0.045	-0.045	0.000	0.000	0.000	0.000
303	B	306	THR	0	0.033	0.003	15.144	0.028	0.028	0.000	0.000	0.000	0.000
304	B	307	TYR	0	-0.042	-0.045	16.553	0.015	0.015	0.000	0.000	0.000	0.000
305	B	308	ILE	0	-0.013	-0.006	15.041	-0.003	-0.003	0.000	0.000	0.000	0.000
306	B	309	GLU	-1	-0.754	-0.837	16.089	-0.071	-0.071	0.000	0.000	0.000	0.000
307	B	310	ALA	0	-0.003	-0.004	17.041	0.020	0.020	0.000	0.000	0.000	0.000
308	B	311	HIS	0	-0.028	-0.016	18.900	-0.023	-0.023	0.000	0.000	0.000	0.000
309	B	312	GLY	0	0.026	-0.003	20.013	-0.014	-0.014	0.000	0.000	0.000	0.000
310	B	313	THR	0	-0.022	-0.011	23.628	-0.010	-0.010	0.000	0.000	0.000	0.000
311	B	314	GLY	0	0.074	0.052	25.918	-0.008	-0.008	0.000	0.000	0.000	0.000
312	B	315	THR	0	-0.030	-0.002	28.301	0.002	0.002	0.000	0.000	0.000	0.000
313	B	316	GLU	-1	-0.879	-0.941	30.632	0.051	0.051	0.000	0.000	0.000	0.000
314	B	317	LEU	0	-0.003	-0.013	31.212	0.003	0.003	0.000	0.000	0.000	0.000
315	B	318	GLY	0	-0.024	-0.012	27.275	0.009	0.009	0.000	0.000	0.000	0.000
316	B	319	ASP	-1	-0.756	-0.897	25.937	0.049	0.049	0.000	0.000	0.000	0.000
317	B	320	PRO	0	0.020	0.006	26.046	0.004	0.004	0.000	0.000	0.000	0.000
318	B	321	ILE	0	-0.037	-0.012	24.566	0.011	0.011	0.000	0.000	0.000	0.000
319	B	322	GLU	-1	-0.738	-0.863	19.511	0.101	0.101	0.000	0.000	0.000	0.000
320	B	323	ILE	0	0.022	0.018	21.808	0.014	0.014	0.000	0.000	0.000	0.000
321	B	324	ASN	0	-0.015	-0.005	23.567	0.003	0.003	0.000	0.000	0.000	0.000
322	B	325	GLY	0	0.025	0.021	21.127	0.015	0.015	0.000	0.000	0.000	0.000
323	B	326	LEU	0	0.006	-0.007	17.393	0.031	0.031	0.000	0.000	0.000	0.000
324	B	327	LYS	1	0.826	0.908	20.099	-0.078	-0.078	0.000	0.000	0.000	0.000
325	B	328	ALA	0	-0.052	-0.030	22.242	0.002	0.002	0.000	0.000	0.000	0.000
326	B	329	ALA	0	0.026	0.020	16.839	0.020	0.020	0.000	0.000	0.000	0.000
327	B	330	PHE	0	0.061	0.018	15.553	0.031	0.031	0.000	0.000	0.000	0.000
328	B	331	LYS	1	0.939	1.000	18.760	-0.154	-0.154	0.000	0.000	0.000	0.000
329	B	332	GLU	-1	-0.850	-0.914	17.475	0.457	0.457	0.000	0.000	0.000	0.000
330	B	333	LEU	0	-0.032	-0.017	13.142	0.022	0.022	0.000	0.000	0.000	0.000
331	B	334	SER	0	-0.045	-0.036	16.643	-0.028	-0.028	0.000	0.000	0.000	0.000
332	B	335	ASN	0	-0.118	-0.033	19.194	-0.055	-0.055	0.000	0.000	0.000	0.000
333	B	336	MET	0	0.008	0.008	14.656	0.037	0.037	0.000	0.000	0.000	0.000
334	B	347	HIS	0	-0.019	-0.009	19.017	-0.016	-0.016	0.000	0.000	0.000	0.000
335	B	348	ARG	1	0.917	0.962	23.002	0.042	0.042	0.000	0.000	0.000	0.000
336	B	349	CYS	0	-0.006	0.003	18.974	-0.019	-0.019	0.000	0.000	0.000	0.000
337	B	350	GLY	0	0.016	0.020	21.146	0.017	0.017	0.000	0.000	0.000	0.000
338	B	351	ILE	0	-0.008	-0.010	20.522	0.003	0.003	0.000	0.000	0.000	0.000
339	B	352	GLY	0	0.056	0.020	21.279	-0.002	-0.002	0.000	0.000	0.000	0.000
340	B	353	SER	0	-0.002	-0.006	21.491	0.005	0.005	0.000	0.000	0.000	0.000
341	B	354	VAL	0	0.022	0.012	20.722	-0.001	-0.001	0.000	0.000	0.000	0.000
342	B	355	LYS	1	0.869	0.934	19.897	-0.008	-0.008	0.000	0.000	0.000	0.000
343	B	356	SER	0	-0.040	0.002	25.221	0.001	0.001	0.000	0.000	0.000	0.000
344	B	357	ASN	0	-0.023	-0.009	26.366	-0.002	-0.002	0.000	0.000	0.000	0.000
345	B	358	ILE	0	0.013	-0.005	23.403	0.000	0.000	0.000	0.000	0.000	0.000
346	B	359	GLY	0	0.043	0.032	27.464	0.003	0.003	0.000	0.000	0.000	0.000
347	B	360	HIS	0	-0.021	-0.041	21.892	-0.013	-0.013	0.000	0.000	0.000	0.000
348	B	361	LEU	0	0.000	0.006	22.847	0.004	0.004	0.000	0.000	0.000	0.000
349	B	362	GLU	-1	-0.787	-0.836	23.254	0.020	0.020	0.000	0.000	0.000	0.000
350	B	363	LEU	0	0.078	0.060	21.067	0.002	0.002	0.000	0.000	0.000	0.000
351	B	364	ALA	0	-0.003	0.009	19.422	-0.006	-0.006	0.000	0.000	0.000	0.000
352	B	365	ALA	0	-0.017	0.005	19.875	-0.015	-0.015	0.000	0.000	0.000	0.000
353	B	366	GLY	0	0.038	0.011	15.635	-0.009	-0.009	0.000	0.000	0.000	0.000
354	B	367	ILE	0	-0.010	-0.008	13.863	-0.023	-0.023	0.000	0.000	0.000	0.000
355	B	368	SER	0	0.046	0.008	16.004	-0.027	-0.027	0.000	0.000	0.000	0.000
356	B	369	GLY	0	0.000	0.006	17.326	-0.010	-0.010	0.000	0.000	0.000	0.000
357	B	370	LEU	0	-0.007	-0.006	10.891	-0.013	-0.013	0.000	0.000	0.000	0.000
358	B	371	ILE	0	0.014	0.003	14.514	-0.034	-0.034	0.000	0.000	0.000	0.000
359	B	372	LYS	1	0.890	0.944	17.085	0.072	0.072	0.000	0.000	0.000	0.000
360	B	373	VAL	0	-0.010	-0.006	13.974	-0.003	-0.003	0.000	0.000	0.000	0.000
361	B	374	LEU	0	0.025	0.012	12.274	-0.019	-0.019	0.000	0.000	0.000	0.000
362	B	375	LEU	0	-0.023	-0.006	16.212	-0.008	-0.008	0.000	0.000	0.000	0.000
363	B	376	GLN	0	0.033	0.013	19.060	0.019	0.019	0.000	0.000	0.000	0.000
364	B	377	MET	0	-0.067	-0.034	12.142	-0.010	-0.010	0.000	0.000	0.000	0.000
365	B	378	LYS	1	0.906	0.973	17.849	0.238	0.238	0.000	0.000	0.000	0.000
366	B	379	HIS	0	-0.019	-0.013	19.936	0.000	0.000	0.000	0.000	0.000	0.000
367	B	380	LYS	1	0.882	0.963	19.534	0.318	0.318	0.000	0.000	0.000	0.000
368	B	381	THR	0	-0.016	-0.009	22.124	0.021	0.021	0.000	0.000	0.000	0.000
369	B	382	LEU	0	-0.040	-0.011	20.163	-0.009	-0.009	0.000	0.000	0.000	0.000
370	B	383	VAL	0	0.014	-0.007	23.740	0.009	0.009	0.000	0.000	0.000	0.000
371	B	384	LYS	1	0.820	0.920	25.868	0.044	0.044	0.000	0.000	0.000	0.000
372	B	385	SER	0	-0.011	-0.001	26.046	-0.002	-0.002	0.000	0.000	0.000	0.000
373	B	386	LEU	0	-0.001	-0.023	27.665	0.004	0.004	0.000	0.000	0.000	0.000
374	B	387	HIS	0	-0.025	-0.015	30.702	0.008	0.008	0.000	0.000	0.000	0.000
375	B	388	CYS	0	-0.025	0.009	30.425	0.005	0.005	0.000	0.000	0.000	0.000
376	B	389	GLU	-1	-0.834	-0.923	33.008	-0.024	-0.024	0.000	0.000	0.000	0.000
377	B	390	THR	0	-0.044	-0.014	35.962	0.000	0.000	0.000	0.000	0.000	0.000
378	B	391	LEU	0	-0.020	-0.006	30.810	0.003	0.003	0.000	0.000	0.000	0.000
379	B	392	ASN	0	0.043	0.017	31.780	0.005	0.005	0.000	0.000	0.000	0.000
380	B	393	PRO	0	0.029	0.005	33.203	0.002	0.002	0.000	0.000	0.000	0.000
381	B	394	TYR	0	-0.046	-0.022	33.319	0.004	0.004	0.000	0.000	0.000	0.000
382	B	395	LEU	0	-0.025	-0.002	28.003	0.009	0.009	0.000	0.000	0.000	0.000
383	B	396	GLN	0	-0.039	-0.027	29.215	0.014	0.014	0.000	0.000	0.000	0.000
384	B	397	LEU	0	0.080	0.026	26.291	0.008	0.008	0.000	0.000	0.000	0.000
385	B	398	THR	0	-0.010	0.004	28.783	-0.003	-0.003	0.000	0.000	0.000	0.000
386	B	399	ASP	-1	-0.945	-0.952	30.029	0.048	0.048	0.000	0.000	0.000	0.000
387	B	400	SER	0	-0.069	-0.047	24.986	0.012	0.012	0.000	0.000	0.000	0.000
388	B	401	PRO	0	0.032	0.019	21.915	-0.007	-0.007	0.000	0.000	0.000	0.000
389	B	402	PHE	0	0.001	-0.001	19.071	-0.015	-0.015	0.000	0.000	0.000	0.000
390	B	403	TYR	0	-0.092	-0.060	24.058	0.003	0.003	0.000	0.000	0.000	0.000
391	B	404	ILE	0	0.035	0.021	24.951	-0.005	-0.005	0.000	0.000	0.000	0.000
392	B	405	VAL	0	-0.005	-0.003	23.638	-0.002	-0.002	0.000	0.000	0.000	0.000
393	B	406	GLN	0	-0.033	-0.031	26.748	-0.001	-0.001	0.000	0.000	0.000	0.000
394	B	407	GLU	-1	-0.857	-0.929	29.654	-0.052	-0.052	0.000	0.000	0.000	0.000
395	B	408	LYS	1	0.783	0.889	28.119	0.086	0.086	0.000	0.000	0.000	0.000
396	B	409	GLN	0	-0.045	-0.007	26.133	0.003	0.003	0.000	0.000	0.000	0.000
397	B	410	GLU	-1	-0.809	-0.899	25.523	-0.154	-0.154	0.000	0.000	0.000	0.000
398	B	411	TRP	0	-0.010	-0.010	15.821	0.003	0.003	0.000	0.000	0.000	0.000
399	B	412	LYS	1	0.879	0.918	21.993	0.099	0.099	0.000	0.000	0.000	0.000
400	B	413	SER	0	-0.005	0.009	19.970	-0.004	-0.004	0.000	0.000	0.000	0.000
401	B	414	VAL	0	0.013	0.009	18.720	0.005	0.005	0.000	0.000	0.000	0.000
402	B	422	LEU	0	0.010	-0.003	15.521	-0.002	-0.002	0.000	0.000	0.000	0.000
403	B	423	PRO	0	-0.061	-0.019	12.660	0.050	0.050	0.000	0.000	0.000	0.000
404	B	424	ARG	1	0.839	0.901	14.327	0.284	0.284	0.000	0.000	0.000	0.000
405	B	425	ARG	1	0.855	0.895	10.507	0.518	0.518	0.000	0.000	0.000	0.000
406	B	426	ALA	0	-0.012	-0.015	11.568	0.073	0.073	0.000	0.000	0.000	0.000
407	B	427	GLY	0	0.050	0.039	11.131	-0.034	-0.034	0.000	0.000	0.000	0.000
408	B	428	ILE	0	-0.036	-0.015	11.320	-0.012	-0.012	0.000	0.000	0.000	0.000
409	B	429	SER	0	-0.001	0.006	12.484	0.067	0.067	0.000	0.000	0.000	0.000
410	B	430	SER	0	0.013	-0.004	15.058	-0.044	-0.044	0.000	0.000	0.000	0.000
411	B	431	PHE	0	-0.020	-0.023	16.201	0.035	0.035	0.000	0.000	0.000	0.000
412	B	432	GLY	0	0.016	0.018	18.923	-0.026	-0.026	0.000	0.000	0.000	0.000
413	B	433	ILE	0	0.017	-0.005	21.020	0.016	0.016	0.000	0.000	0.000	0.000
414	B	434	GLY	0	0.020	0.018	23.320	0.002	0.002	0.000	0.000	0.000	0.000
415	B	435	GLY	0	0.001	0.000	21.644	0.011	0.011	0.000	0.000	0.000	0.000
416	B	436	VAL	0	-0.003	0.000	15.824	0.028	0.028	0.000	0.000	0.000	0.000
417	B	437	ASN	0	-0.054	-0.028	15.720	-0.071	-0.071	0.000	0.000	0.000	0.000
418	B	438	ALA	0	0.060	0.020	11.643	0.053	0.053	0.000	0.000	0.000	0.000
419	B	439	HIS	0	0.004	-0.002	10.220	-0.077	-0.077	0.000	0.000	0.000	0.000
420	B	440	ILE	0	0.003	0.005	6.554	0.140	0.140	0.000	0.000	0.000	0.000
421	B	441	VAL	0	0.023	0.015	6.453	-0.054	-0.054	0.000	0.000	0.000	0.000
422	B	442	ILE	0	-0.011	-0.005	6.448	-0.323	-0.323	0.000	0.000	0.000	0.000
423	B	443	GLU	-1	-0.792	-0.877	7.935	-1.103	-1.103	0.000	0.000	0.000	0.000
424	B	444	GLU	-1	-0.790	-0.889	9.522	-0.410	-0.410	0.000	0.000	0.000	0.000
425	B	445	TYR	0	-0.030	-0.046	11.829	-0.040	-0.040	0.000	0.000	0.000	0.000
426	B	446	MET	0	-0.041	-0.023	13.151	0.103	0.103	0.000	0.000	0.000	0.000
427	B	447	PRO	0	0.011	0.017	16.101	-0.022	-0.022	0.000	0.000	0.000	0.000
428	B	457	GLU	-1	-0.970	-0.990	35.914	-0.151	-0.151	0.000	0.000	0.000	0.000
429	B	458	GLN	0	-0.031	-0.023	37.647	0.010	0.010	0.000	0.000	0.000	0.000
430	B	459	PRO	0	0.050	0.028	38.596	-0.003	-0.003	0.000	0.000	0.000	0.000
431	B	460	ASN	0	-0.018	-0.026	33.769	0.001	0.001	0.000	0.000	0.000	0.000
432	B	461	VAL	0	-0.006	-0.010	37.098	0.006	0.006	0.000	0.000	0.000	0.000
433	B	462	ILE	0	0.000	0.005	34.680	-0.008	-0.008	0.000	0.000	0.000	0.000
434	B	463	VAL	0	-0.008	0.002	33.786	0.008	0.008	0.000	0.000	0.000	0.000
435	B	464	LEU	0	0.051	0.020	33.509	-0.006	-0.006	0.000	0.000	0.000	0.000
436	B	465	SER	0	0.008	0.006	33.967	0.006	0.006	0.000	0.000	0.000	0.000
437	B	466	ALA	0	0.017	0.007	34.452	-0.005	-0.005	0.000	0.000	0.000	0.000
438	B	467	LYS	1	0.924	0.962	32.407	0.091	0.091	0.000	0.000	0.000	0.000
439	B	468	ASN	0	0.013	0.004	37.689	0.003	0.003	0.000	0.000	0.000	0.000
440	B	469	LYS	1	1.013	0.992	40.416	0.055	0.055	0.000	0.000	0.000	0.000
441	B	470	SER	0	-0.002	0.000	41.449	-0.002	-0.002	0.000	0.000	0.000	0.000
442	B	471	ARG	1	0.895	0.953	35.956	0.066	0.066	0.000	0.000	0.000	0.000
443	B	472	LEU	0	-0.021	0.001	37.178	-0.005	-0.005	0.000	0.000	0.000	0.000
444	B	473	ILE	0	0.038	0.011	38.725	-0.003	-0.003	0.000	0.000	0.000	0.000
445	B	474	ASP	-1	-0.824	-0.888	36.563	-0.075	-0.075	0.000	0.000	0.000	0.000
446	B	475	ARG	1	0.742	0.825	29.487	0.118	0.118	0.000	0.000	0.000	0.000
447	B	476	ALA	0	0.004	0.014	35.170	-0.006	-0.006	0.000	0.000	0.000	0.000
448	B	477	SER	0	0.016	-0.009	37.779	-0.001	-0.001	0.000	0.000	0.000	0.000
449	B	478	GLN	0	-0.071	-0.042	31.284	0.000	0.000	0.000	0.000	0.000	0.000
450	B	479	LEU	0	-0.004	-0.008	32.093	-0.005	-0.005	0.000	0.000	0.000	0.000
451	B	480	LEU	0	-0.012	0.002	34.554	-0.003	-0.003	0.000	0.000	0.000	0.000
452	B	481	GLU	-1	-0.916	-0.981	34.770	-0.101	-0.101	0.000	0.000	0.000	0.000
453	B	482	VAL	0	0.038	0.035	30.610	-0.002	-0.002	0.000	0.000	0.000	0.000
454	B	483	ILE	0	-0.038	-0.022	33.634	-0.007	-0.007	0.000	0.000	0.000	0.000
455	B	484	ARG	1	0.879	0.952	35.781	0.084	0.084	0.000	0.000	0.000	0.000
456	B	485	ASN	0	-0.055	-0.009	34.353	0.006	0.006	0.000	0.000	0.000	0.000
457	B	486	LYS	1	0.877	0.931	34.210	0.107	0.107	0.000	0.000	0.000	0.000
458	B	487	LYS	1	0.813	0.908	26.889	0.156	0.156	0.000	0.000	0.000	0.000
459	B	488	TYR	0	-0.039	-0.042	27.280	-0.008	-0.008	0.000	0.000	0.000	0.000
460	B	489	THR	0	-0.021	-0.004	31.066	0.011	0.011	0.000	0.000	0.000	0.000
461	B	490	ASP	-1	-0.812	-0.929	33.076	-0.127	-0.127	0.000	0.000	0.000	0.000
462	B	491	GLN	0	-0.016	-0.006	30.824	0.001	0.001	0.000	0.000	0.000	0.000
463	B	492	ASP	-1	-0.839	-0.920	27.925	-0.213	-0.213	0.000	0.000	0.000	0.000
464	B	493	LEU	0	0.030	0.031	30.320	-0.005	-0.005	0.000	0.000	0.000	0.000
465	B	494	HIS	0	0.040	0.017	31.535	-0.004	-0.004	0.000	0.000	0.000	0.000
466	B	495	ARG	1	0.863	0.935	22.972	0.256	0.256	0.000	0.000	0.000	0.000
467	B	496	ILE	0	0.002	0.002	27.925	-0.006	-0.006	0.000	0.000	0.000	0.000
468	B	497	ALA	0	-0.012	-0.009	29.893	0.002	0.002	0.000	0.000	0.000	0.000
469	B	498	TYR	0	0.009	0.000	25.078	0.001	0.001	0.000	0.000	0.000	0.000
470	B	499	THR	0	0.021	-0.003	25.009	-0.008	-0.008	0.000	0.000	0.000	0.000
471	B	500	LEU	0	-0.061	-0.029	27.332	0.002	0.002	0.000	0.000	0.000	0.000
472	B	501	GLN	0	-0.037	0.005	30.273	0.001	0.001	0.000	0.000	0.000	0.000
473	B	502	VAL	0	-0.019	-0.013	25.850	0.007	0.007	0.000	0.000	0.000	0.000
474	B	503	GLY	0	0.033	0.030	25.000	-0.006	-0.006	0.000	0.000	0.000	0.000
475	B	504	ARG	1	0.761	0.880	24.944	0.178	0.178	0.000	0.000	0.000	0.000
476	B	505	GLU	-1	-0.818	-0.919	28.299	-0.104	-0.104	0.000	0.000	0.000	0.000
477	B	506	GLU	-1	-0.819	-0.897	29.949	-0.107	-0.107	0.000	0.000	0.000	0.000
478	B	507	MET	0	-0.077	-0.019	31.155	0.009	0.009	0.000	0.000	0.000	0.000
479	B	508	ASP	-1	-0.781	-0.890	35.580	-0.066	-0.066	0.000	0.000	0.000	0.000
480	B	509	GLU	-1	-0.795	-0.859	39.344	-0.063	-0.063	0.000	0.000	0.000	0.000
481	B	510	ARG	1	0.802	0.909	36.862	0.090	0.090	0.000	0.000	0.000	0.000
482	B	511	LEU	0	0.008	0.017	39.225	0.005	0.005	0.000	0.000	0.000	0.000
483	B	512	ALA	0	0.016	0.010	39.029	-0.006	-0.006	0.000	0.000	0.000	0.000
484	B	513	CYS	0	0.014	0.023	39.961	0.006	0.006	0.000	0.000	0.000	0.000
485	B	514	VAL	0	-0.025	-0.019	40.312	-0.005	-0.005	0.000	0.000	0.000	0.000
486	B	515	ALA	0	0.028	0.021	39.195	0.004	0.004	0.000	0.000	0.000	0.000
487	B	516	GLY	0	-0.010	-0.018	39.223	-0.006	-0.006	0.000	0.000	0.000	0.000
488	B	517	THR	0	-0.035	0.001	39.111	-0.004	-0.004	0.000	0.000	0.000	0.000
489	B	518	MET	0	0.032	-0.004	34.113	0.000	0.000	0.000	0.000	0.000	0.000
490	B	519	GLN	0	-0.013	-0.014	38.648	0.000	0.000	0.000	0.000	0.000	0.000
491	B	520	GLU	-1	-0.835	-0.901	42.207	-0.093	-0.093	0.000	0.000	0.000	0.000
492	B	521	LEU	0	-0.030	-0.021	36.197	0.002	0.002	0.000	0.000	0.000	0.000
493	B	522	GLU	-1	-0.894	-0.956	40.270	-0.087	-0.087	0.000	0.000	0.000	0.000
494	B	523	GLU	-1	-0.939	-0.969	41.341	-0.071	-0.071	0.000	0.000	0.000	0.000
495	B	524	LYS	1	0.861	0.932	43.230	0.084	0.084	0.000	0.000	0.000	0.000
496	B	525	LEU	0	-0.019	-0.015	37.841	0.002	0.002	0.000	0.000	0.000	0.000
497	B	526	GLN	0	0.004	-0.006	42.429	0.002	0.002	0.000	0.000	0.000	0.000
498	B	527	ALA	0	0.047	0.039	44.925	0.003	0.003	0.000	0.000	0.000	0.000
499	B	528	PHE	0	-0.066	-0.036	41.191	0.003	0.003	0.000	0.000	0.000	0.000
500	B	529	VAL	0	-0.088	-0.052	42.029	0.002	0.002	0.000	0.000	0.000	0.000
501	B	530	ASP	-1	-0.937	-0.952	45.049	-0.061	-0.061	0.000	0.000	0.000	0.000
502	B	531	GLY	0	-0.012	0.023	48.207	0.002	0.002	0.000	0.000	0.000	0.000
503	B	532	LYS	1	0.686	0.814	50.056	0.057	0.057	0.000	0.000	0.000	0.000
504	B	533	GLU	-1	-0.827	-0.914	50.038	-0.064	-0.064	0.000	0.000	0.000	0.000
505	B	534	GLU	-1	-0.902	-0.934	52.125	-0.052	-0.052	0.000	0.000	0.000	0.000
506	B	535	THR	0	-0.072	-0.066	48.649	-0.001	-0.001	0.000	0.000	0.000	0.000
507	B	536	ASP	-1	-0.902	-0.943	49.035	-0.063	-0.063	0.000	0.000	0.000	0.000
508	B	537	GLU	-1	-0.891	-0.940	48.732	-0.074	-0.074	0.000	0.000	0.000	0.000
509	B	538	PHE	0	-0.007	-0.014	44.364	-0.005	-0.005	0.000	0.000	0.000	0.000
510	B	539	PHE	0	0.025	0.014	43.923	0.003	0.003	0.000	0.000	0.000	0.000
511	B	540	ARG	1	0.803	0.848	42.642	0.069	0.069	0.000	0.000	0.000	0.000
512	B	541	GLY	0	-0.004	0.006	44.193	0.002	0.002	0.000	0.000	0.000	0.000
513	B	542	GLN	0	-0.038	-0.030	43.316	-0.001	-0.001	0.000	0.000	0.000	0.000
514	B	543	SER	0	0.065	0.042	39.694	0.002	0.002	0.000	0.000	0.000	0.000
515	B	544	HIS	0	-0.066	-0.054	42.440	0.005	0.005	0.000	0.000	0.000	0.000
516	B	545	ARG	1	0.875	0.929	44.337	0.053	0.053	0.000	0.000	0.000	0.000
517	B	546	ASN	0	-0.033	-0.012	45.776	0.003	0.003	0.000	0.000	0.000	0.000
518	B	547	LYS	1	0.971	0.991	44.489	0.052	0.052	0.000	0.000	0.000	0.000
519	B	548	GLU	-1	-0.915	-0.942	46.966	-0.045	-0.045	0.000	0.000	0.000	0.000
520	B	549	THR	0	0.011	-0.010	47.089	-0.001	-0.001	0.000	0.000	0.000	0.000
521	B	550	GLN	0	-0.045	-0.043	42.762	-0.001	-0.001	0.000	0.000	0.000	0.000
522	B	551	THR	0	0.008	0.004	44.357	-0.003	-0.003	0.000	0.000	0.000	0.000
523	B	552	ILE	0	0.009	0.019	46.097	-0.001	-0.001	0.000	0.000	0.000	0.000
524	B	553	PHE	0	-0.013	-0.017	44.284	0.000	0.000	0.000	0.000	0.000	0.000
525	B	554	THR	0	-0.072	-0.038	40.866	-0.005	-0.005	0.000	0.000	0.000	0.000
526	B	555	ALA	0	-0.043	-0.039	43.405	-0.001	-0.001	0.000	0.000	0.000	0.000
527	B	556	ASP	-1	-0.864	-0.915	45.834	-0.057	-0.057	0.000	0.000	0.000	0.000
528	B	557	GLU	-1	-0.919	-0.972	46.461	-0.066	-0.066	0.000	0.000	0.000	0.000
529	B	558	ASP	-1	-0.901	-0.944	47.514	-0.062	-0.062	0.000	0.000	0.000	0.000
530	B	559	MET	0	-0.095	-0.056	48.501	-0.003	-0.003	0.000	0.000	0.000	0.000
531	B	560	ALA	0	0.020	0.017	43.562	-0.004	-0.004	0.000	0.000	0.000	0.000
532	B	561	LEU	0	0.009	0.010	44.120	-0.006	-0.006	0.000	0.000	0.000	0.000
533	B	562	ALA	0	-0.028	-0.018	46.040	-0.002	-0.002	0.000	0.000	0.000	0.000
534	B	563	LEU	0	-0.023	-0.014	41.740	-0.002	-0.002	0.000	0.000	0.000	0.000
535	B	564	ASP	-1	-0.790	-0.888	40.507	-0.110	-0.110	0.000	0.000	0.000	0.000
536	B	565	ALA	0	-0.023	-0.014	42.276	-0.004	-0.004	0.000	0.000	0.000	0.000
537	B	566	TRP	0	-0.020	-0.037	44.489	-0.001	-0.001	0.000	0.000	0.000	0.000
538	B	567	ILE	0	0.062	0.052	37.800	-0.001	-0.001	0.000	0.000	0.000	0.000
539	B	568	ARG	1	0.867	0.927	40.207	0.098	0.098	0.000	0.000	0.000	0.000
540	B	569	LYS	1	0.876	0.939	41.357	0.080	0.080	0.000	0.000	0.000	0.000
541	B	570	ARG	1	0.893	0.968	36.960	0.135	0.135	0.000	0.000	0.000	0.000
542	B	571	LYS	1	0.934	0.969	42.333	0.083	0.083	0.000	0.000	0.000	0.000
543	B	572	TYR	0	0.055	0.002	38.423	0.002	0.002	0.000	0.000	0.000	0.000
544	B	573	ALA	0	0.043	0.026	42.852	0.000	0.000	0.000	0.000	0.000	0.000
545	B	574	LYS	1	0.841	0.940	45.885	0.076	0.076	0.000	0.000	0.000	0.000
546	B	575	LEU	0	0.033	0.014	39.556	0.002	0.002	0.000	0.000	0.000	0.000
547	B	576	ALA	0	0.023	0.024	41.451	-0.001	-0.001	0.000	0.000	0.000	0.000
548	B	577	ASP	-1	-0.813	-0.899	42.488	-0.069	-0.069	0.000	0.000	0.000	0.000
549	B	578	LEU	0	-0.016	-0.017	43.356	0.003	0.003	0.000	0.000	0.000	0.000
550	B	579	TRP	0	-0.012	-0.019	35.107	0.003	0.003	0.000	0.000	0.000	0.000
551	B	580	VAL	0	-0.027	-0.010	40.452	0.000	0.000	0.000	0.000	0.000	0.000
552	B	581	LYS	1	0.787	0.898	42.209	0.071	0.071	0.000	0.000	0.000	0.000
553	B	582	GLY	0	0.017	0.000	40.151	0.003	0.003	0.000	0.000	0.000	0.000
554	B	583	VAL	0	-0.068	-0.020	40.580	0.000	0.000	0.000	0.000	0.000	0.000
555	B	584	SER	0	0.014	0.012	36.077	-0.005	-0.005	0.000	0.000	0.000	0.000
556	B	585	ILE	0	0.032	0.009	36.867	0.003	0.003	0.000	0.000	0.000	0.000
557	B	586	GLN	0	0.039	0.025	32.501	-0.015	-0.015	0.000	0.000	0.000	0.000
558	B	587	TRP	0	0.089	0.016	32.040	0.000	0.000	0.000	0.000	0.000	0.000
559	B	588	ASN	0	0.020	0.002	28.780	-0.015	-0.015	0.000	0.000	0.000	0.000
560	B	589	THR	0	-0.013	0.003	31.719	-0.007	-0.007	0.000	0.000	0.000	0.000
561	B	590	LEU	0	-0.064	-0.033	34.495	0.007	0.007	0.000	0.000	0.000	0.000
562	B	591	TYR	0	-0.060	-0.038	31.023	0.000	0.000	0.000	0.000	0.000	0.000
563	B	592	GLY	0	0.004	0.011	32.265	0.005	0.005	0.000	0.000	0.000	0.000
564	B	593	GLU	-1	-0.890	-0.951	26.556	-0.252	-0.252	0.000	0.000	0.000	0.000
565	B	594	THR	0	-0.020	-0.009	24.966	-0.008	-0.008	0.000	0.000	0.000	0.000
566	B	595	LYS	1	0.863	0.940	25.301	0.245	0.245	0.000	0.000	0.000	0.000
567	B	596	PRO	0	-0.011	-0.002	25.373	-0.018	-0.018	0.000	0.000	0.000	0.000
568	B	597	ARG	1	0.868	0.929	16.576	0.476	0.476	0.000	0.000	0.000	0.000
569	B	598	LEU	0	0.049	0.028	20.323	0.024	0.024	0.000	0.000	0.000	0.000
570	B	599	ILE	0	-0.066	-0.040	22.102	-0.019	-0.019	0.000	0.000	0.000	0.000
571	B	600	SER	0	-0.024	-0.005	21.922	0.015	0.015	0.000	0.000	0.000	0.000
572	B	601	LEU	0	0.036	0.015	23.594	0.014	0.014	0.000	0.000	0.000	0.000
573	B	602	PRO	0	0.024	0.007	26.133	-0.003	-0.003	0.000	0.000	0.000	0.000
574	B	603	SER	0	0.017	0.024	25.303	0.008	0.008	0.000	0.000	0.000	0.000
575	B	604	TYR	0	0.039	0.009	27.398	0.009	0.009	0.000	0.000	0.000	0.000
576	B	605	PRO	0	-0.023	0.015	30.001	0.000	0.000	0.000	0.000	0.000	0.000
577	B	606	PHE	0	-0.012	-0.023	27.810	0.005	0.005	0.000	0.000	0.000	0.000
578	B	607	ALA	0	-0.033	-0.025	33.297	0.001	0.001	0.000	0.000	0.000	0.000
579	B	608	LYS	1	0.816	0.902	34.470	0.064	0.064	0.000	0.000	0.000	0.000
580	B	609	ASP	-1	-0.897	-0.945	37.123	-0.043	-0.043	0.000	0.000	0.000	0.000
581	B	610	HIS	0	-0.020	-0.018	37.735	-0.001	-0.001	0.000	0.000	0.000	0.000
582	B	611	TYR	0	0.014	0.012	37.144	0.001	0.001	0.000	0.000	0.000	0.000
583	B	612	TRP	0	0.019	-0.003	35.224	-0.001	-0.001	0.000	0.000	0.000	0.000
584	B	613	VAL	0	-0.002	0.016	39.760	0.000	0.000	0.000	0.000	0.000	0.000
585	B	614	PRO	0	-0.009	0.004	41.915	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:4:PHE)