FMO DATABASE

FMODB ID: YVLG2

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	OptAll
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
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-12898180.300497
FMO2-HF: Nuclear repulsion	12668686.845392
FMO2-HF: Total energy	-229493.455106
FMO2-MP2: Total energy	-230161.351703

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.
-15.477	-1.139	11.13	-7.242	-18.224	-0.011

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 : -0.008 / 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	0.013	0.005	2.346	0.225	3.548	1.458	-1.862	-2.918	0.008
4	B	7	VAL	0	0.013	0.006	3.354	0.649	0.606	0.017	0.513	-0.487	0.000
5	B	8	ALA	0	-0.008	0.006	5.746	-0.103	-0.103	0.000	0.000	0.000	0.000
6	B	9	ILE	0	0.005	-0.010	8.778	0.117	0.117	0.000	0.000	0.000	0.000
7	B	10	VAL	0	0.009	-0.011	11.079	0.021	0.021	0.000	0.000	0.000	0.000
8	B	11	GLY	0	0.003	0.014	14.374	0.032	0.032	0.000	0.000	0.000	0.000
9	B	12	ILE	0	-0.051	-0.026	15.045	-0.004	-0.004	0.000	0.000	0.000	0.000
10	B	13	SER	0	-0.039	-0.025	17.558	0.018	0.018	0.000	0.000	0.000	0.000
11	B	14	GLY	0	0.028	-0.007	19.859	0.001	0.001	0.000	0.000	0.000	0.000
12	B	15	ARG	1	0.793	0.896	22.458	0.051	0.051	0.000	0.000	0.000	0.000
13	B	16	PHE	0	0.024	0.005	20.610	0.004	0.004	0.000	0.000	0.000	0.000
14	B	17	PRO	0	0.015	0.012	26.278	-0.001	-0.001	0.000	0.000	0.000	0.000
15	B	18	GLY	0	0.025	0.022	29.478	-0.002	-0.002	0.000	0.000	0.000	0.000
16	B	19	ALA	0	-0.030	-0.017	27.366	-0.004	-0.004	0.000	0.000	0.000	0.000
17	B	20	MET	0	0.047	0.027	28.066	0.000	0.000	0.000	0.000	0.000	0.000
18	B	21	ASP	-1	-0.867	-0.938	26.070	-0.100	-0.100	0.000	0.000	0.000	0.000
19	B	22	ILE	0	0.041	0.008	20.248	0.005	0.005	0.000	0.000	0.000	0.000
20	B	23	ASP	-1	-0.810	-0.879	23.911	-0.141	-0.141	0.000	0.000	0.000	0.000
21	B	24	GLU	-1	-0.889	-0.940	26.601	-0.059	-0.059	0.000	0.000	0.000	0.000
22	B	25	PHE	0	0.004	-0.006	20.624	0.007	0.007	0.000	0.000	0.000	0.000
23	B	26	TRP	0	0.030	0.000	22.529	0.002	0.002	0.000	0.000	0.000	0.000
24	B	27	LYS	1	0.880	0.926	25.394	0.070	0.070	0.000	0.000	0.000	0.000
25	B	28	ASN	0	0.006	0.001	28.675	0.010	0.010	0.000	0.000	0.000	0.000
26	B	29	LEU	0	-0.013	0.007	22.621	0.006	0.006	0.000	0.000	0.000	0.000
27	B	30	GLU	-1	-0.864	-0.918	26.822	-0.078	-0.078	0.000	0.000	0.000	0.000
28	B	31	GLU	-1	-0.829	-0.888	28.614	-0.054	-0.054	0.000	0.000	0.000	0.000
29	B	32	GLY	0	-0.012	0.012	29.822	0.006	0.006	0.000	0.000	0.000	0.000
30	B	33	LYS	1	0.797	0.882	30.726	0.053	0.053	0.000	0.000	0.000	0.000
31	B	34	ASP	-1	-0.767	-0.859	30.528	-0.007	-0.007	0.000	0.000	0.000	0.000
32	B	35	SER	0	-0.028	-0.027	30.287	-0.002	-0.002	0.000	0.000	0.000	0.000
33	B	36	ILE	0	-0.062	-0.012	30.212	0.001	0.001	0.000	0.000	0.000	0.000
34	B	37	THR	0	0.006	-0.002	33.825	0.000	0.000	0.000	0.000	0.000	0.000
35	B	38	GLU	-1	-0.806	-0.906	37.088	0.006	0.006	0.000	0.000	0.000	0.000
36	B	39	VAL	0	-0.018	-0.002	37.534	-0.002	-0.002	0.000	0.000	0.000	0.000
37	B	40	PRO	0	-0.017	0.021	37.161	0.000	0.000	0.000	0.000	0.000	0.000
38	B	41	LYS	1	0.886	0.897	40.232	0.001	0.001	0.000	0.000	0.000	0.000
39	B	42	ASP	-1	-0.866	-0.925	38.312	-0.008	-0.008	0.000	0.000	0.000	0.000
40	B	43	ARG	1	0.727	0.850	33.154	0.008	0.008	0.000	0.000	0.000	0.000
41	B	44	TRP	0	0.055	0.013	36.017	0.002	0.002	0.000	0.000	0.000	0.000
42	B	45	ASP	-1	-0.788	-0.873	42.304	0.002	0.002	0.000	0.000	0.000	0.000
43	B	46	TRP	0	-0.025	-0.031	41.924	0.003	0.003	0.000	0.000	0.000	0.000
44	B	47	ARG	1	0.864	0.929	43.740	-0.002	-0.002	0.000	0.000	0.000	0.000
45	B	48	GLU	-1	-0.921	-0.934	46.825	0.012	0.012	0.000	0.000	0.000	0.000
46	B	49	HIS	0	-0.052	-0.051	43.795	0.004	0.004	0.000	0.000	0.000	0.000
47	B	50	TYR	0	-0.005	0.006	43.355	0.002	0.002	0.000	0.000	0.000	0.000
48	B	51	GLY	0	-0.001	-0.012	45.660	0.000	0.000	0.000	0.000	0.000	0.000
49	B	52	ASN	0	-0.011	-0.017	45.219	0.001	0.001	0.000	0.000	0.000	0.000
50	B	53	PRO	0	0.018	0.023	41.370	0.001	0.001	0.000	0.000	0.000	0.000
51	B	54	ASP	-1	-0.893	-0.943	43.394	0.045	0.045	0.000	0.000	0.000	0.000
52	B	55	THR	0	-0.079	-0.055	44.899	0.001	0.001	0.000	0.000	0.000	0.000
53	B	56	ASP	-1	-0.841	-0.880	47.208	0.027	0.027	0.000	0.000	0.000	0.000
54	B	57	VAL	0	-0.015	-0.020	46.324	0.001	0.001	0.000	0.000	0.000	0.000
55	B	58	ASN	0	-0.042	-0.027	44.010	0.000	0.000	0.000	0.000	0.000	0.000
56	B	59	LYS	1	0.840	0.943	44.682	-0.024	-0.024	0.000	0.000	0.000	0.000
57	B	60	THR	0	-0.013	-0.021	39.979	0.003	0.003	0.000	0.000	0.000	0.000
58	B	61	ASP	-1	-0.736	-0.880	40.638	0.029	0.029	0.000	0.000	0.000	0.000
59	B	62	ILE	0	-0.025	-0.006	35.564	-0.003	-0.003	0.000	0.000	0.000	0.000
60	B	63	LYS	1	0.831	0.911	38.648	-0.009	-0.009	0.000	0.000	0.000	0.000
61	B	64	TRP	0	0.023	-0.002	36.279	-0.003	-0.003	0.000	0.000	0.000	0.000
62	B	65	GLY	0	0.010	0.001	33.203	0.005	0.005	0.000	0.000	0.000	0.000
63	B	66	GLY	0	0.038	0.023	30.359	-0.004	-0.004	0.000	0.000	0.000	0.000
64	B	67	PHE	0	-0.014	-0.017	30.200	0.001	0.001	0.000	0.000	0.000	0.000
65	B	68	ILE	0	-0.022	-0.009	27.920	-0.004	-0.004	0.000	0.000	0.000	0.000
66	B	69	ASP	-1	-0.874	-0.936	31.505	-0.034	-0.034	0.000	0.000	0.000	0.000
67	B	70	GLY	0	-0.009	-0.005	32.305	-0.003	-0.003	0.000	0.000	0.000	0.000
68	B	71	VAL	0	0.007	0.004	30.932	-0.002	-0.002	0.000	0.000	0.000	0.000
69	B	72	ALA	0	-0.001	-0.002	32.766	0.002	0.002	0.000	0.000	0.000	0.000
70	B	73	GLU	-1	-0.818	-0.884	33.053	-0.046	-0.046	0.000	0.000	0.000	0.000
71	B	74	PHE	0	-0.028	-0.023	29.815	0.000	0.000	0.000	0.000	0.000	0.000
72	B	75	ASP	-1	-0.772	-0.894	33.117	-0.055	-0.055	0.000	0.000	0.000	0.000
73	B	76	PRO	0	0.006	0.005	33.996	-0.003	-0.003	0.000	0.000	0.000	0.000
74	B	77	LEU	0	0.024	0.001	35.248	0.000	0.000	0.000	0.000	0.000	0.000
75	B	78	PHE	0	-0.065	-0.015	29.179	-0.002	-0.002	0.000	0.000	0.000	0.000
76	B	79	PHE	0	-0.004	-0.019	27.498	-0.004	-0.004	0.000	0.000	0.000	0.000
77	B	80	GLY	0	-0.022	0.011	32.062	0.002	0.002	0.000	0.000	0.000	0.000
78	B	81	ILE	0	-0.044	-0.019	31.691	0.004	0.004	0.000	0.000	0.000	0.000
79	B	82	SER	0	-0.031	-0.059	36.189	-0.001	-0.001	0.000	0.000	0.000	0.000
80	B	83	PRO	0	0.026	-0.018	38.902	0.001	0.001	0.000	0.000	0.000	0.000
81	B	84	ARG	1	0.853	0.935	40.620	0.005	0.005	0.000	0.000	0.000	0.000
82	B	85	GLU	-1	-0.802	-0.871	37.039	-0.014	-0.014	0.000	0.000	0.000	0.000
83	B	86	ALA	0	-0.001	0.006	35.906	0.002	0.002	0.000	0.000	0.000	0.000
84	B	87	ASP	-1	-0.821	-0.912	36.376	-0.011	-0.011	0.000	0.000	0.000	0.000
85	B	88	TYR	0	-0.073	-0.056	37.690	0.003	0.003	0.000	0.000	0.000	0.000
86	B	89	VAL	0	-0.043	-0.006	31.439	0.004	0.004	0.000	0.000	0.000	0.000
87	B	90	ASP	-1	-0.809	-0.911	30.536	0.006	0.006	0.000	0.000	0.000	0.000
88	B	91	PRO	0	0.047	0.023	30.495	-0.004	-0.004	0.000	0.000	0.000	0.000
89	B	92	GLN	0	-0.011	0.001	24.737	-0.010	-0.010	0.000	0.000	0.000	0.000
90	B	93	GLN	0	-0.034	-0.024	25.591	-0.007	-0.007	0.000	0.000	0.000	0.000
91	B	94	ARG	1	0.814	0.911	26.866	0.009	0.009	0.000	0.000	0.000	0.000
92	B	95	LEU	0	0.042	0.028	25.857	-0.009	-0.009	0.000	0.000	0.000	0.000
93	B	96	LEU	0	0.022	0.015	21.437	-0.010	-0.010	0.000	0.000	0.000	0.000
94	B	97	MET	0	0.005	-0.017	23.152	-0.009	-0.009	0.000	0.000	0.000	0.000
95	B	98	THR	0	-0.042	-0.037	25.243	-0.010	-0.010	0.000	0.000	0.000	0.000
96	B	99	TYR	0	-0.005	-0.015	22.186	-0.005	-0.005	0.000	0.000	0.000	0.000
97	B	100	VAL	0	0.006	0.012	19.169	-0.017	-0.017	0.000	0.000	0.000	0.000
98	B	101	TRP	0	0.022	-0.002	20.795	-0.017	-0.017	0.000	0.000	0.000	0.000
99	B	102	LYS	1	0.827	0.904	23.272	0.090	0.090	0.000	0.000	0.000	0.000
100	B	103	ALA	0	0.000	0.012	17.538	-0.011	-0.011	0.000	0.000	0.000	0.000
101	B	104	LEU	0	0.029	0.019	18.610	-0.027	-0.027	0.000	0.000	0.000	0.000
102	B	105	GLU	-1	-0.712	-0.826	20.362	-0.135	-0.135	0.000	0.000	0.000	0.000
103	B	106	ASP	-1	-0.759	-0.824	19.532	-0.237	-0.237	0.000	0.000	0.000	0.000
104	B	107	ALA	0	0.024	0.018	17.414	-0.014	-0.014	0.000	0.000	0.000	0.000
105	B	108	GLY	0	-0.039	-0.009	19.044	-0.021	-0.021	0.000	0.000	0.000	0.000
106	B	109	CYS	0	-0.009	-0.002	18.998	-0.008	-0.008	0.000	0.000	0.000	0.000
107	B	110	SER	0	0.022	0.010	21.130	0.020	0.020	0.000	0.000	0.000	0.000
108	B	111	PRO	0	0.031	0.025	23.839	-0.007	-0.007	0.000	0.000	0.000	0.000
109	B	112	GLN	0	-0.011	-0.015	24.917	0.005	0.005	0.000	0.000	0.000	0.000
110	B	113	SER	0	-0.064	-0.041	22.499	-0.005	-0.005	0.000	0.000	0.000	0.000
111	B	114	LEU	0	0.022	0.012	18.214	-0.013	-0.013	0.000	0.000	0.000	0.000
112	B	115	SER	0	0.028	0.037	22.043	0.012	0.012	0.000	0.000	0.000	0.000
113	B	116	GLY	0	-0.014	-0.002	24.844	-0.006	-0.006	0.000	0.000	0.000	0.000
114	B	117	THR	0	-0.050	-0.020	19.283	-0.002	-0.002	0.000	0.000	0.000	0.000
115	B	118	GLY	0	0.046	0.017	18.007	0.019	0.019	0.000	0.000	0.000	0.000
116	B	119	THR	0	-0.017	-0.031	15.691	-0.019	-0.019	0.000	0.000	0.000	0.000
117	B	120	GLY	0	0.046	0.023	14.577	0.028	0.028	0.000	0.000	0.000	0.000
118	B	121	ILE	0	-0.063	-0.037	15.395	-0.029	-0.029	0.000	0.000	0.000	0.000
119	B	122	PHE	0	0.021	0.014	12.224	0.023	0.023	0.000	0.000	0.000	0.000
120	B	123	ILE	0	-0.020	-0.014	14.834	-0.020	-0.020	0.000	0.000	0.000	0.000
121	B	124	GLY	0	0.032	0.008	17.148	0.020	0.020	0.000	0.000	0.000	0.000
122	B	125	THR	0	-0.036	-0.022	18.619	-0.013	-0.013	0.000	0.000	0.000	0.000
123	B	126	GLY	0	0.050	0.023	22.294	0.012	0.012	0.000	0.000	0.000	0.000
124	B	127	ASN	0	-0.022	-0.020	25.263	-0.012	-0.012	0.000	0.000	0.000	0.000
125	B	128	THR	0	0.006	-0.003	27.804	0.005	0.005	0.000	0.000	0.000	0.000
126	B	129	GLY	0	0.061	0.030	30.465	-0.001	-0.001	0.000	0.000	0.000	0.000
127	B	130	TYR	0	-0.010	-0.018	33.528	-0.001	-0.001	0.000	0.000	0.000	0.000
128	B	131	LYS	1	0.905	0.933	34.754	-0.036	-0.036	0.000	0.000	0.000	0.000
129	B	132	ASP	-1	-0.862	-0.919	36.151	0.032	0.032	0.000	0.000	0.000	0.000
130	B	133	LEU	0	0.007	0.013	37.341	-0.001	-0.001	0.000	0.000	0.000	0.000
131	B	134	PHE	0	0.028	-0.001	38.517	-0.001	-0.001	0.000	0.000	0.000	0.000
132	B	135	HIS	0	-0.024	-0.006	41.129	0.000	0.000	0.000	0.000	0.000	0.000
133	B	136	ARG	1	0.797	0.860	40.762	-0.019	-0.019	0.000	0.000	0.000	0.000
134	B	137	ALA	0	-0.017	-0.003	44.119	-0.001	-0.001	0.000	0.000	0.000	0.000
135	B	138	ASN	0	-0.103	-0.052	46.022	0.000	0.000	0.000	0.000	0.000	0.000
136	B	139	LEU	0	-0.004	0.017	43.549	-0.001	-0.001	0.000	0.000	0.000	0.000
137	B	140	PRO	0	-0.018	-0.006	45.502	0.002	0.002	0.000	0.000	0.000	0.000
138	B	141	ILE	0	0.027	0.004	41.489	-0.001	-0.001	0.000	0.000	0.000	0.000
139	B	142	GLU	-1	-0.805	-0.870	42.815	0.002	0.002	0.000	0.000	0.000	0.000
140	B	143	GLY	0	0.006	-0.010	40.733	0.001	0.001	0.000	0.000	0.000	0.000
141	B	144	HIS	0	-0.003	-0.003	38.245	0.001	0.001	0.000	0.000	0.000	0.000
142	B	145	ALA	0	0.053	0.033	36.484	0.000	0.000	0.000	0.000	0.000	0.000
143	B	146	ALA	0	0.004	-0.006	35.100	0.002	0.002	0.000	0.000	0.000	0.000
144	B	147	THR	0	-0.012	-0.008	32.126	0.001	0.001	0.000	0.000	0.000	0.000
145	B	148	GLY	0	0.024	0.034	31.777	-0.003	-0.003	0.000	0.000	0.000	0.000
146	B	149	HIS	0	-0.049	-0.046	32.240	0.001	0.001	0.000	0.000	0.000	0.000
147	B	150	MET	0	-0.004	0.005	32.797	0.002	0.002	0.000	0.000	0.000	0.000
148	B	151	ILE	0	0.002	0.008	27.820	0.007	0.007	0.000	0.000	0.000	0.000
149	B	152	PRO	0	0.039	0.017	25.057	-0.005	-0.005	0.000	0.000	0.000	0.000
150	B	153	SER	0	0.040	0.021	23.303	-0.008	-0.008	0.000	0.000	0.000	0.000
151	B	154	VAL	0	-0.001	0.003	24.146	-0.006	-0.006	0.000	0.000	0.000	0.000
152	B	155	GLY	0	0.019	0.016	25.196	-0.008	-0.008	0.000	0.000	0.000	0.000
153	B	156	PRO	0	-0.012	-0.005	20.344	-0.010	-0.010	0.000	0.000	0.000	0.000
154	B	157	ASN	0	-0.017	-0.016	21.976	-0.012	-0.012	0.000	0.000	0.000	0.000
155	B	158	ARG	1	0.883	0.938	24.002	0.005	0.005	0.000	0.000	0.000	0.000
156	B	159	MET	0	-0.027	0.011	22.816	-0.003	-0.003	0.000	0.000	0.000	0.000
157	B	160	SER	0	0.025	-0.012	21.149	-0.015	-0.015	0.000	0.000	0.000	0.000
158	B	161	TYR	0	-0.034	-0.012	23.145	-0.006	-0.006	0.000	0.000	0.000	0.000
159	B	162	PHE	0	-0.050	-0.022	26.702	-0.006	-0.006	0.000	0.000	0.000	0.000
160	B	163	LEU	0	-0.015	-0.009	21.267	-0.007	-0.007	0.000	0.000	0.000	0.000
161	B	164	ASN	0	-0.041	-0.014	24.590	-0.003	-0.003	0.000	0.000	0.000	0.000
162	B	165	ILE	0	-0.040	-0.004	18.950	-0.010	-0.010	0.000	0.000	0.000	0.000
163	B	166	HIS	0	-0.031	-0.032	20.676	0.023	0.023	0.000	0.000	0.000	0.000
164	B	167	GLY	0	0.020	0.033	16.544	0.011	0.011	0.000	0.000	0.000	0.000
165	B	168	PRO	0	-0.046	-0.022	14.094	0.004	0.004	0.000	0.000	0.000	0.000
166	B	169	SER	0	0.027	0.025	16.536	-0.023	-0.023	0.000	0.000	0.000	0.000
167	B	170	GLU	-1	-0.804	-0.880	14.472	0.143	0.143	0.000	0.000	0.000	0.000
168	B	171	PRO	0	-0.037	-0.014	17.630	-0.016	-0.016	0.000	0.000	0.000	0.000
169	B	172	VAL	0	-0.030	-0.022	14.552	0.018	0.018	0.000	0.000	0.000	0.000
170	B	173	GLU	-1	-0.861	-0.943	17.822	0.092	0.092	0.000	0.000	0.000	0.000
171	B	174	THR	0	-0.004	-0.019	16.160	0.014	0.014	0.000	0.000	0.000	0.000
172	B	175	ALA	0	0.060	0.032	19.276	0.010	0.010	0.000	0.000	0.000	0.000
173	B	176	2JF	0	-0.061	-0.047	20.231	0.006	0.006	0.000	0.000	0.000	0.000
174	B	177	SER	0	0.018	0.036	15.521	-0.010	-0.010	0.000	0.000	0.000	0.000
175	B	178	SER	0	0.004	0.008	15.361	0.002	0.002	0.000	0.000	0.000	0.000
176	B	179	SER	0	-0.017	-0.032	15.169	-0.003	-0.003	0.000	0.000	0.000	0.000
177	B	180	LEU	0	-0.084	-0.028	11.131	-0.039	-0.039	0.000	0.000	0.000	0.000
178	B	181	VAL	0	0.028	0.002	10.722	-0.001	-0.001	0.000	0.000	0.000	0.000
179	B	182	ALA	0	-0.013	0.006	10.694	0.007	0.007	0.000	0.000	0.000	0.000
180	B	183	ILE	0	-0.011	0.003	6.995	-0.023	-0.023	0.000	0.000	0.000	0.000
181	B	184	HIS	0	0.060	0.036	6.229	-0.108	-0.108	0.000	0.000	0.000	0.000
182	B	185	ARG	1	0.739	0.854	6.237	-0.218	-0.218	0.000	0.000	0.000	0.000
183	B	186	ALA	0	0.029	0.014	8.441	0.020	0.020	0.000	0.000	0.000	0.000
184	B	187	VAL	0	0.011	-0.007	2.315	-0.636	-0.396	1.784	-0.424	-1.601	0.001
185	B	188	THR	0	-0.044	-0.040	4.715	0.156	0.301	-0.001	-0.009	-0.134	0.000
186	B	189	ALA	0	-0.009	-0.010	5.488	0.142	0.142	0.000	0.000	0.000	0.000
187	B	190	MET	0	-0.050	-0.018	6.743	-0.017	-0.017	0.000	0.000	0.000	0.000
188	B	191	GLN	0	-0.040	-0.008	2.469	-4.389	-1.278	2.801	-2.165	-3.747	-0.018
189	B	192	ASN	0	-0.084	-0.057	5.828	-0.048	-0.048	0.000	0.000	0.000	0.000
190	B	193	GLY	0	0.018	0.017	8.922	-0.034	-0.034	0.000	0.000	0.000	0.000
191	B	194	ASP	-1	-0.844	-0.892	11.407	0.185	0.185	0.000	0.000	0.000	0.000
192	B	195	CYS	0	-0.081	-0.043	11.341	-0.024	-0.024	0.000	0.000	0.000	0.000
193	B	196	GLU	-1	-0.821	-0.902	11.499	-0.431	-0.431	0.000	0.000	0.000	0.000
194	B	197	MET	0	-0.051	-0.021	11.992	-0.097	-0.097	0.000	0.000	0.000	0.000
195	B	198	ALA	0	0.026	0.007	10.794	0.064	0.064	0.000	0.000	0.000	0.000
196	B	199	ILE	0	-0.017	0.001	12.844	-0.039	-0.039	0.000	0.000	0.000	0.000
197	B	200	ALA	0	0.017	0.006	11.743	0.036	0.036	0.000	0.000	0.000	0.000
198	B	201	GLY	0	0.038	0.010	13.832	-0.024	-0.024	0.000	0.000	0.000	0.000
199	B	202	GLY	0	-0.006	-0.015	15.548	0.030	0.030	0.000	0.000	0.000	0.000
200	B	203	VAL	0	-0.030	-0.012	18.850	-0.015	-0.015	0.000	0.000	0.000	0.000
201	B	204	ASN	0	-0.030	-0.002	22.673	0.018	0.018	0.000	0.000	0.000	0.000
202	B	205	THR	0	0.036	-0.002	25.149	-0.006	-0.006	0.000	0.000	0.000	0.000
203	B	206	ILE	0	-0.042	-0.026	28.973	0.008	0.008	0.000	0.000	0.000	0.000
204	B	207	LEU	0	-0.010	-0.002	32.139	-0.004	-0.004	0.000	0.000	0.000	0.000
205	B	208	THR	0	0.002	0.001	34.820	-0.001	-0.001	0.000	0.000	0.000	0.000
206	B	209	GLU	-1	-0.735	-0.826	36.058	0.022	0.022	0.000	0.000	0.000	0.000
207	B	210	GLU	-1	-0.953	-0.973	36.864	0.040	0.040	0.000	0.000	0.000	0.000
208	B	211	ALA	0	-0.001	-0.002	32.436	0.004	0.004	0.000	0.000	0.000	0.000
209	B	212	HIS	0	0.019	-0.001	33.613	0.006	0.006	0.000	0.000	0.000	0.000
210	B	213	ILE	0	-0.006	-0.007	35.787	0.002	0.002	0.000	0.000	0.000	0.000
211	B	214	SER	0	-0.027	-0.005	35.118	0.003	0.003	0.000	0.000	0.000	0.000
212	B	215	TYR	0	0.034	-0.013	29.118	0.006	0.006	0.000	0.000	0.000	0.000
213	B	216	SER	0	-0.034	0.005	34.262	0.002	0.002	0.000	0.000	0.000	0.000
214	B	217	LYS	1	0.816	0.887	37.281	-0.037	-0.037	0.000	0.000	0.000	0.000
215	B	218	ALA	0	-0.051	-0.008	34.018	0.002	0.002	0.000	0.000	0.000	0.000
216	B	219	GLY	0	0.011	0.012	34.952	0.005	0.005	0.000	0.000	0.000	0.000
217	B	220	MET	0	-0.100	-0.036	29.078	0.003	0.003	0.000	0.000	0.000	0.000
218	B	221	LEU	0	-0.055	-0.032	31.320	-0.001	-0.001	0.000	0.000	0.000	0.000
219	B	222	SER	0	-0.016	-0.004	33.656	-0.001	-0.001	0.000	0.000	0.000	0.000
220	B	223	THR	0	0.044	0.007	35.348	-0.002	-0.002	0.000	0.000	0.000	0.000
221	B	224	ASP	-1	-0.846	-0.897	37.653	0.023	0.023	0.000	0.000	0.000	0.000
222	B	225	GLY	0	-0.010	0.004	35.372	-0.003	-0.003	0.000	0.000	0.000	0.000
223	B	226	ARG	1	0.795	0.854	32.808	-0.005	-0.005	0.000	0.000	0.000	0.000
224	B	227	CYS	0	-0.011	0.041	27.865	0.004	0.004	0.000	0.000	0.000	0.000
225	B	228	LYS	1	0.819	0.902	29.589	-0.031	-0.031	0.000	0.000	0.000	0.000
226	B	229	THR	0	-0.007	-0.019	24.827	0.002	0.002	0.000	0.000	0.000	0.000
227	B	230	PHE	0	-0.064	-0.038	22.892	-0.005	-0.005	0.000	0.000	0.000	0.000
228	B	231	SER	0	0.029	0.005	29.087	-0.001	-0.001	0.000	0.000	0.000	0.000
229	B	232	ALA	0	-0.036	-0.032	32.802	0.007	0.007	0.000	0.000	0.000	0.000
230	B	233	ASP	-1	-0.888	-0.918	35.578	0.024	0.024	0.000	0.000	0.000	0.000
231	B	234	ALA	0	-0.048	-0.020	31.371	0.000	0.000	0.000	0.000	0.000	0.000
232	B	235	ASN	0	0.015	0.015	33.221	0.005	0.005	0.000	0.000	0.000	0.000
233	B	236	GLY	0	0.035	0.016	31.911	0.001	0.001	0.000	0.000	0.000	0.000
234	B	237	TYR	0	-0.089	-0.078	28.027	-0.002	-0.002	0.000	0.000	0.000	0.000
235	B	238	VAL	0	0.016	0.000	29.606	-0.001	-0.001	0.000	0.000	0.000	0.000
236	B	239	ARG	1	0.828	0.884	28.954	-0.035	-0.035	0.000	0.000	0.000	0.000
237	B	240	GLY	0	0.058	0.029	27.938	-0.005	-0.005	0.000	0.000	0.000	0.000
238	B	241	GLU	-1	-0.787	-0.858	27.248	-0.001	-0.001	0.000	0.000	0.000	0.000
239	B	242	GLY	0	0.041	-0.002	24.643	-0.005	-0.005	0.000	0.000	0.000	0.000
240	B	243	VAL	0	-0.062	-0.016	21.830	0.008	0.008	0.000	0.000	0.000	0.000
241	B	244	GLY	0	0.024	0.029	19.029	-0.008	-0.008	0.000	0.000	0.000	0.000
242	B	245	MET	0	-0.059	-0.021	16.915	0.010	0.010	0.000	0.000	0.000	0.000
243	B	246	VAL	0	0.013	-0.005	11.725	-0.014	-0.014	0.000	0.000	0.000	0.000
244	B	247	MET	0	-0.021	-0.006	14.136	0.008	0.008	0.000	0.000	0.000	0.000
245	B	248	LEU	0	-0.029	-0.010	8.248	-0.050	-0.050	0.000	0.000	0.000	0.000
246	B	249	LYS	1	0.872	0.909	10.174	0.538	0.538	0.000	0.000	0.000	0.000
247	B	250	LYS	1	0.890	0.960	8.059	0.561	0.561	0.000	0.000	0.000	0.000
248	B	251	LEU	0	-0.008	-0.012	7.173	0.087	0.087	0.000	0.000	0.000	0.000
249	B	252	GLU	-1	-0.907	-0.956	9.033	-1.122	-1.122	0.000	0.000	0.000	0.000
250	B	253	ASP	-1	-0.786	-0.887	12.058	-0.563	-0.563	0.000	0.000	0.000	0.000
251	B	254	ALA	0	-0.082	-0.033	11.703	0.097	0.097	0.000	0.000	0.000	0.000
252	B	255	GLU	-1	-0.865	-0.904	12.745	-0.723	-0.723	0.000	0.000	0.000	0.000
253	B	256	ARG	1	0.774	0.873	14.860	0.678	0.678	0.000	0.000	0.000	0.000
254	B	257	ASP	-1	-0.805	-0.890	16.981	-0.406	-0.406	0.000	0.000	0.000	0.000
255	B	258	GLY	0	0.004	0.006	18.317	0.040	0.040	0.000	0.000	0.000	0.000
256	B	259	ASN	0	0.002	0.003	15.773	0.009	0.009	0.000	0.000	0.000	0.000
257	B	260	HIS	0	-0.069	-0.029	17.228	-0.044	-0.044	0.000	0.000	0.000	0.000
258	B	261	ILE	0	0.012	-0.011	11.400	-0.023	-0.023	0.000	0.000	0.000	0.000
259	B	262	TYR	0	-0.063	-0.057	14.068	0.022	0.022	0.000	0.000	0.000	0.000
260	B	263	GLY	0	-0.014	-0.011	11.240	0.051	0.051	0.000	0.000	0.000	0.000
261	B	264	VAL	0	-0.019	-0.007	5.254	0.011	0.011	0.000	0.000	0.000	0.000
262	B	265	ILE	0	0.004	-0.003	2.960	-0.332	0.180	0.055	-0.099	-0.469	0.000
263	B	266	ARG	1	0.816	0.880	2.804	-2.268	-0.287	0.444	-0.960	-1.464	-0.010
264	B	267	GLY	0	0.047	0.031	2.863	-0.458	1.153	2.825	-1.468	-2.968	0.003
265	B	268	THR	0	-0.065	-0.043	3.343	-2.266	-1.906	0.018	0.342	-0.720	0.001
266	B	269	ALA	0	-0.051	-0.016	5.423	0.454	0.454	0.000	0.000	0.000	0.000
267	B	270	GLU	-1	-0.829	-0.927	8.108	0.207	0.207	0.000	0.000	0.000	0.000
268	B	271	ASN	0	-0.066	-0.041	11.075	0.072	0.072	0.000	0.000	0.000	0.000
269	B	272	HIS	0	0.056	0.034	14.418	-0.034	-0.034	0.000	0.000	0.000	0.000
270	B	273	GLY	0	0.001	0.002	18.182	0.021	0.021	0.000	0.000	0.000	0.000
271	B	274	GLY	0	0.021	0.019	21.059	-0.005	-0.005	0.000	0.000	0.000	0.000
272	B	275	ARG	1	0.886	0.941	23.061	-0.194	-0.194	0.000	0.000	0.000	0.000
273	B	276	ALA	0	0.034	0.021	24.935	-0.001	-0.001	0.000	0.000	0.000	0.000
274	B	277	ASN	0	-0.032	-0.026	26.816	-0.009	-0.009	0.000	0.000	0.000	0.000
275	B	278	THR	0	0.040	0.030	29.275	-0.006	-0.006	0.000	0.000	0.000	0.000
276	B	279	LEU	0	-0.003	-0.010	26.794	0.010	0.010	0.000	0.000	0.000	0.000
277	B	280	THR	0	0.045	0.032	26.504	0.007	0.007	0.000	0.000	0.000	0.000
278	B	281	SER	0	-0.073	-0.029	27.293	-0.009	-0.009	0.000	0.000	0.000	0.000
279	B	282	PRO	0	0.033	0.020	23.382	0.017	0.017	0.000	0.000	0.000	0.000
280	B	283	ASN	0	0.013	-0.020	22.148	-0.009	-0.009	0.000	0.000	0.000	0.000
281	B	284	PRO	0	0.061	0.038	21.401	0.027	0.027	0.000	0.000	0.000	0.000
282	B	285	LYS	1	0.814	0.896	20.053	-0.376	-0.376	0.000	0.000	0.000	0.000
283	B	286	ALA	0	0.028	0.012	18.784	0.033	0.033	0.000	0.000	0.000	0.000
284	B	287	GLN	0	0.039	0.013	17.032	0.047	0.047	0.000	0.000	0.000	0.000
285	B	288	ALA	0	0.015	0.012	16.409	0.032	0.032	0.000	0.000	0.000	0.000
286	B	289	ASP	-1	-0.810	-0.897	15.811	0.518	0.518	0.000	0.000	0.000	0.000
287	B	290	LEU	0	-0.095	-0.022	11.818	0.126	0.126	0.000	0.000	0.000	0.000
288	B	291	LEU	0	0.013	0.008	11.430	0.129	0.129	0.000	0.000	0.000	0.000
289	B	292	VAL	0	0.000	0.002	12.128	0.089	0.089	0.000	0.000	0.000	0.000
290	B	293	ARG	1	0.858	0.918	8.239	-1.075	-1.075	0.000	0.000	0.000	0.000
291	B	294	ALA	0	0.017	0.012	7.501	0.390	0.390	0.000	0.000	0.000	0.000
292	B	295	TYR	0	0.005	-0.030	7.611	0.266	0.266	0.000	0.000	0.000	0.000
293	B	296	ARG	1	0.815	0.869	8.929	-0.752	-0.752	0.000	0.000	0.000	0.000
294	B	297	GLN	0	-0.015	0.008	2.910	-3.112	-0.465	1.726	-1.039	-3.334	0.004
295	B	298	ALA	0	-0.001	0.009	3.947	-0.535	-0.084	0.003	-0.071	-0.382	0.000
296	B	299	ASP	-1	-0.929	-0.947	5.697	-1.217	-1.217	0.000	0.000	0.000	0.000
297	B	300	ILE	0	-0.045	-0.024	7.656	-0.318	-0.318	0.000	0.000	0.000	0.000
298	B	301	ASP	-1	-0.794	-0.866	10.444	0.165	0.165	0.000	0.000	0.000	0.000
299	B	302	PRO	0	0.047	0.016	14.193	-0.046	-0.046	0.000	0.000	0.000	0.000
300	B	303	SER	0	-0.080	-0.069	15.977	-0.028	-0.028	0.000	0.000	0.000	0.000
301	B	304	THR	0	-0.053	-0.038	13.837	-0.056	-0.056	0.000	0.000	0.000	0.000
302	B	305	VAL	0	-0.019	0.009	12.372	-0.044	-0.044	0.000	0.000	0.000	0.000
303	B	306	THR	0	0.012	-0.010	14.922	0.023	0.023	0.000	0.000	0.000	0.000
304	B	307	TYR	0	-0.037	-0.052	16.317	0.007	0.007	0.000	0.000	0.000	0.000
305	B	308	ILE	0	-0.013	-0.004	15.012	0.009	0.009	0.000	0.000	0.000	0.000
306	B	309	GLU	-1	-0.741	-0.823	15.853	-0.036	-0.036	0.000	0.000	0.000	0.000
307	B	310	ALA	0	0.009	0.002	16.608	0.024	0.024	0.000	0.000	0.000	0.000
308	B	311	HIS	0	0.000	-0.008	18.709	-0.017	-0.017	0.000	0.000	0.000	0.000
309	B	312	GLY	0	0.046	0.011	19.837	-0.014	-0.014	0.000	0.000	0.000	0.000
310	B	313	THR	0	-0.003	0.005	23.337	-0.011	-0.011	0.000	0.000	0.000	0.000
311	B	314	GLY	0	0.031	0.025	25.735	-0.009	-0.009	0.000	0.000	0.000	0.000
312	B	315	THR	0	-0.057	-0.034	27.872	0.000	0.000	0.000	0.000	0.000	0.000
313	B	316	GLU	-1	-0.881	-0.945	29.779	0.074	0.074	0.000	0.000	0.000	0.000
314	B	317	LEU	0	0.002	-0.002	30.907	0.003	0.003	0.000	0.000	0.000	0.000
315	B	318	GLY	0	-0.016	-0.012	27.008	0.010	0.010	0.000	0.000	0.000	0.000
316	B	319	ASP	-1	-0.740	-0.865	25.515	0.078	0.078	0.000	0.000	0.000	0.000
317	B	320	PRO	0	0.027	-0.003	25.627	0.006	0.006	0.000	0.000	0.000	0.000
318	B	321	ILE	0	-0.044	-0.001	23.932	0.011	0.011	0.000	0.000	0.000	0.000
319	B	322	GLU	-1	-0.727	-0.865	18.698	0.151	0.151	0.000	0.000	0.000	0.000
320	B	323	ILE	0	0.014	0.016	21.462	0.016	0.016	0.000	0.000	0.000	0.000
321	B	324	ASN	0	-0.012	-0.010	23.364	0.006	0.006	0.000	0.000	0.000	0.000
322	B	325	GLY	0	0.021	0.015	20.915	0.013	0.013	0.000	0.000	0.000	0.000
323	B	326	LEU	0	0.002	-0.003	16.998	0.033	0.033	0.000	0.000	0.000	0.000
324	B	327	LYS	1	0.841	0.919	19.814	-0.104	-0.104	0.000	0.000	0.000	0.000
325	B	328	ALA	0	-0.043	-0.016	21.806	0.003	0.003	0.000	0.000	0.000	0.000
326	B	329	ALA	0	0.022	0.008	16.641	0.015	0.015	0.000	0.000	0.000	0.000
327	B	330	PHE	0	0.038	0.017	15.825	0.025	0.025	0.000	0.000	0.000	0.000
328	B	331	LYS	1	0.944	0.995	19.094	-0.169	-0.169	0.000	0.000	0.000	0.000
329	B	332	GLU	-1	-0.874	-0.913	16.953	0.485	0.485	0.000	0.000	0.000	0.000
330	B	333	LEU	0	0.047	0.023	13.256	0.005	0.005	0.000	0.000	0.000	0.000
331	B	334	SER	0	-0.022	-0.017	16.784	-0.028	-0.028	0.000	0.000	0.000	0.000
332	B	335	ASN	0	-0.142	-0.042	19.532	-0.058	-0.058	0.000	0.000	0.000	0.000
333	B	336	MET	0	-0.032	-0.026	15.856	0.073	0.073	0.000	0.000	0.000	0.000
334	B	347	HIS	0	-0.016	-0.012	18.695	-0.016	-0.016	0.000	0.000	0.000	0.000
335	B	348	ARG	1	0.850	0.924	22.729	0.008	0.008	0.000	0.000	0.000	0.000
336	B	349	CYS	0	-0.013	0.018	18.949	-0.016	-0.016	0.000	0.000	0.000	0.000
337	B	350	GLY	0	0.020	0.027	21.005	0.015	0.015	0.000	0.000	0.000	0.000
338	B	351	ILE	0	-0.015	-0.017	20.388	0.007	0.007	0.000	0.000	0.000	0.000
339	B	352	GLY	0	0.046	0.016	20.999	-0.006	-0.006	0.000	0.000	0.000	0.000
340	B	353	SER	0	-0.027	-0.020	21.073	0.006	0.006	0.000	0.000	0.000	0.000
341	B	354	VAL	0	0.024	0.018	20.334	-0.002	-0.002	0.000	0.000	0.000	0.000
342	B	355	LYS	1	0.858	0.936	19.378	-0.050	-0.050	0.000	0.000	0.000	0.000
343	B	356	SER	0	-0.034	-0.011	25.135	-0.002	-0.002	0.000	0.000	0.000	0.000
344	B	357	ASN	0	-0.026	-0.009	26.186	-0.002	-0.002	0.000	0.000	0.000	0.000
345	B	358	ILE	0	0.007	-0.008	23.380	-0.001	-0.001	0.000	0.000	0.000	0.000
346	B	359	GLY	0	0.046	0.027	27.817	0.002	0.002	0.000	0.000	0.000	0.000
347	B	360	HIS	0	0.000	-0.031	21.587	-0.011	-0.011	0.000	0.000	0.000	0.000
348	B	361	LEU	0	-0.010	0.005	22.715	0.004	0.004	0.000	0.000	0.000	0.000
349	B	362	GLU	-1	-0.744	-0.822	23.080	0.044	0.044	0.000	0.000	0.000	0.000
350	B	363	LEU	0	0.048	0.051	20.944	0.006	0.006	0.000	0.000	0.000	0.000
351	B	364	ALA	0	0.020	0.015	19.124	0.002	0.002	0.000	0.000	0.000	0.000
352	B	365	ALA	0	-0.012	0.005	19.471	-0.016	-0.016	0.000	0.000	0.000	0.000
353	B	366	GLY	0	0.037	0.018	15.581	-0.006	-0.006	0.000	0.000	0.000	0.000
354	B	367	ILE	0	-0.003	-0.004	13.316	-0.020	-0.020	0.000	0.000	0.000	0.000
355	B	368	SER	0	0.025	-0.003	15.515	-0.030	-0.030	0.000	0.000	0.000	0.000
356	B	369	GLY	0	0.004	0.008	17.014	-0.010	-0.010	0.000	0.000	0.000	0.000
357	B	370	LEU	0	-0.007	-0.004	10.318	-0.013	-0.013	0.000	0.000	0.000	0.000
358	B	371	ILE	0	0.011	0.003	14.097	-0.035	-0.035	0.000	0.000	0.000	0.000
359	B	372	LYS	1	0.900	0.948	16.697	0.031	0.031	0.000	0.000	0.000	0.000
360	B	373	VAL	0	-0.015	-0.012	13.633	-0.008	-0.008	0.000	0.000	0.000	0.000
361	B	374	LEU	0	0.029	0.015	11.705	-0.023	-0.023	0.000	0.000	0.000	0.000
362	B	375	LEU	0	-0.015	-0.001	15.667	-0.011	-0.011	0.000	0.000	0.000	0.000
363	B	376	GLN	0	0.033	0.017	18.659	0.014	0.014	0.000	0.000	0.000	0.000
364	B	377	MET	0	-0.048	-0.013	11.926	-0.015	-0.015	0.000	0.000	0.000	0.000
365	B	378	LYS	1	0.906	0.961	17.478	0.207	0.207	0.000	0.000	0.000	0.000
366	B	379	HIS	0	-0.021	-0.013	19.500	-0.002	-0.002	0.000	0.000	0.000	0.000
367	B	380	LYS	1	0.839	0.926	18.810	0.297	0.297	0.000	0.000	0.000	0.000
368	B	381	THR	0	-0.001	0.006	21.822	0.017	0.017	0.000	0.000	0.000	0.000
369	B	382	LEU	0	-0.034	-0.007	19.786	-0.005	-0.005	0.000	0.000	0.000	0.000
370	B	383	VAL	0	0.015	-0.009	23.243	0.006	0.006	0.000	0.000	0.000	0.000
371	B	384	LYS	1	0.797	0.905	25.238	0.027	0.027	0.000	0.000	0.000	0.000
372	B	385	SER	0	-0.003	0.000	25.633	0.000	0.000	0.000	0.000	0.000	0.000
373	B	386	LEU	0	0.002	-0.017	27.114	0.002	0.002	0.000	0.000	0.000	0.000
374	B	387	HIS	0	-0.057	-0.025	30.302	0.007	0.007	0.000	0.000	0.000	0.000
375	B	388	CYS	0	0.007	0.009	30.189	0.005	0.005	0.000	0.000	0.000	0.000
376	B	389	GLU	-1	-0.813	-0.913	32.417	-0.005	-0.005	0.000	0.000	0.000	0.000
377	B	390	THR	0	-0.072	-0.033	35.339	0.000	0.000	0.000	0.000	0.000	0.000
378	B	391	LEU	0	-0.010	0.010	30.292	0.004	0.004	0.000	0.000	0.000	0.000
379	B	392	ASN	0	0.025	0.013	31.644	0.003	0.003	0.000	0.000	0.000	0.000
380	B	393	PRO	0	0.029	0.005	32.908	0.002	0.002	0.000	0.000	0.000	0.000
381	B	394	TYR	0	-0.024	-0.021	32.833	0.003	0.003	0.000	0.000	0.000	0.000
382	B	395	LEU	0	-0.023	-0.002	27.715	0.010	0.010	0.000	0.000	0.000	0.000
383	B	396	GLN	0	-0.035	-0.024	28.731	0.015	0.015	0.000	0.000	0.000	0.000
384	B	397	LEU	0	0.057	0.017	25.975	0.008	0.008	0.000	0.000	0.000	0.000
385	B	398	THR	0	-0.025	-0.016	28.633	-0.003	-0.003	0.000	0.000	0.000	0.000
386	B	399	ASP	-1	-0.929	-0.927	29.908	0.064	0.064	0.000	0.000	0.000	0.000
387	B	400	SER	0	-0.062	-0.048	24.816	0.015	0.015	0.000	0.000	0.000	0.000
388	B	401	PRO	0	0.047	0.026	21.626	-0.009	-0.009	0.000	0.000	0.000	0.000
389	B	402	PHE	0	-0.008	-0.011	19.185	-0.016	-0.016	0.000	0.000	0.000	0.000
390	B	403	TYR	0	-0.074	-0.047	24.190	-0.001	-0.001	0.000	0.000	0.000	0.000
391	B	404	ILE	0	0.037	0.027	24.787	-0.001	-0.001	0.000	0.000	0.000	0.000
392	B	405	VAL	0	-0.006	-0.001	23.477	-0.004	-0.004	0.000	0.000	0.000	0.000
393	B	406	GLN	0	-0.037	-0.044	26.526	-0.003	-0.003	0.000	0.000	0.000	0.000
394	B	407	GLU	-1	-0.853	-0.915	29.531	-0.035	-0.035	0.000	0.000	0.000	0.000
395	B	408	LYS	1	0.787	0.877	27.748	0.069	0.069	0.000	0.000	0.000	0.000
396	B	409	GLN	0	-0.039	-0.014	25.660	0.002	0.002	0.000	0.000	0.000	0.000
397	B	410	GLU	-1	-0.815	-0.894	25.055	-0.131	-0.131	0.000	0.000	0.000	0.000
398	B	411	TRP	0	-0.023	-0.024	15.535	0.002	0.002	0.000	0.000	0.000	0.000
399	B	412	LYS	1	0.891	0.925	21.655	0.077	0.077	0.000	0.000	0.000	0.000
400	B	413	SER	0	0.016	0.019	19.460	0.001	0.001	0.000	0.000	0.000	0.000
401	B	414	VAL	0	-0.013	-0.001	18.654	-0.001	-0.001	0.000	0.000	0.000	0.000
402	B	422	LEU	0	-0.031	-0.026	15.857	-0.005	-0.005	0.000	0.000	0.000	0.000
403	B	423	PRO	0	-0.011	0.001	12.789	0.045	0.045	0.000	0.000	0.000	0.000
404	B	424	ARG	1	0.818	0.882	14.366	0.261	0.261	0.000	0.000	0.000	0.000
405	B	425	ARG	1	0.847	0.894	10.346	0.437	0.437	0.000	0.000	0.000	0.000
406	B	426	ALA	0	-0.020	-0.015	11.394	0.064	0.064	0.000	0.000	0.000	0.000
407	B	427	GLY	0	0.055	0.035	10.986	-0.007	-0.007	0.000	0.000	0.000	0.000
408	B	428	ILE	0	-0.038	-0.019	10.821	-0.043	-0.043	0.000	0.000	0.000	0.000
409	B	429	SER	0	-0.036	-0.010	12.210	0.072	0.072	0.000	0.000	0.000	0.000
410	B	430	SER	0	-0.014	-0.019	14.884	-0.049	-0.049	0.000	0.000	0.000	0.000
411	B	431	PHE	0	-0.053	-0.036	15.983	0.037	0.037	0.000	0.000	0.000	0.000
412	B	432	GLY	0	0.031	0.032	18.661	-0.027	-0.027	0.000	0.000	0.000	0.000
413	B	433	ILE	0	0.011	-0.011	20.872	0.016	0.016	0.000	0.000	0.000	0.000
414	B	434	GLY	0	0.025	0.021	23.229	-0.001	-0.001	0.000	0.000	0.000	0.000
415	B	435	GLY	0	-0.003	0.000	21.625	0.013	0.013	0.000	0.000	0.000	0.000
416	B	436	VAL	0	0.014	0.010	15.820	0.030	0.030	0.000	0.000	0.000	0.000
417	B	437	ASN	0	-0.049	-0.029	15.664	-0.072	-0.072	0.000	0.000	0.000	0.000
418	B	438	ALA	0	0.061	0.019	11.431	0.060	0.060	0.000	0.000	0.000	0.000
419	B	439	HIS	0	0.017	-0.002	10.248	-0.068	-0.068	0.000	0.000	0.000	0.000
420	B	440	ILE	0	-0.003	0.004	6.385	0.141	0.141	0.000	0.000	0.000	0.000
421	B	441	VAL	0	0.014	0.014	6.488	-0.063	-0.063	0.000	0.000	0.000	0.000
422	B	442	ILE	0	-0.009	-0.007	6.315	-0.267	-0.267	0.000	0.000	0.000	0.000
423	B	443	GLU	-1	-0.766	-0.862	7.891	-0.958	-0.958	0.000	0.000	0.000	0.000
424	B	444	GLU	-1	-0.758	-0.861	9.475	-0.385	-0.385	0.000	0.000	0.000	0.000
425	B	445	TYR	0	-0.030	-0.047	11.881	-0.018	-0.018	0.000	0.000	0.000	0.000
426	B	446	MET	0	-0.008	0.003	12.849	0.104	0.104	0.000	0.000	0.000	0.000
427	B	447	PRO	0	-0.050	-0.012	15.726	0.013	0.013	0.000	0.000	0.000	0.000
428	B	457	GLU	-1	-0.951	-0.973	35.462	-0.148	-0.148	0.000	0.000	0.000	0.000
429	B	458	GLN	0	-0.039	-0.039	37.419	0.008	0.008	0.000	0.000	0.000	0.000
430	B	459	PRO	0	0.038	0.029	37.967	-0.004	-0.004	0.000	0.000	0.000	0.000
431	B	460	ASN	0	0.000	-0.015	33.382	0.000	0.000	0.000	0.000	0.000	0.000
432	B	461	VAL	0	-0.006	-0.006	36.906	0.007	0.007	0.000	0.000	0.000	0.000
433	B	462	ILE	0	0.007	0.012	34.326	-0.008	-0.008	0.000	0.000	0.000	0.000
434	B	463	VAL	0	-0.007	-0.005	33.590	0.008	0.008	0.000	0.000	0.000	0.000
435	B	464	LEU	0	0.035	0.013	33.345	-0.005	-0.005	0.000	0.000	0.000	0.000
436	B	465	SER	0	-0.017	-0.015	33.185	0.005	0.005	0.000	0.000	0.000	0.000
437	B	466	ALA	0	0.026	0.007	34.452	-0.003	-0.003	0.000	0.000	0.000	0.000
438	B	467	LYS	1	0.867	0.912	31.749	0.082	0.082	0.000	0.000	0.000	0.000
439	B	468	ASN	0	0.018	0.009	37.285	0.004	0.004	0.000	0.000	0.000	0.000
440	B	469	LYS	1	0.995	0.981	40.092	0.051	0.051	0.000	0.000	0.000	0.000
441	B	470	SER	0	-0.032	0.001	41.404	0.000	0.000	0.000	0.000	0.000	0.000
442	B	471	ARG	1	0.921	0.955	35.735	0.055	0.055	0.000	0.000	0.000	0.000
443	B	472	LEU	0	-0.018	-0.003	36.663	-0.005	-0.005	0.000	0.000	0.000	0.000
444	B	473	ILE	0	0.039	0.020	38.361	-0.004	-0.004	0.000	0.000	0.000	0.000
445	B	474	ASP	-1	-0.816	-0.882	36.362	-0.064	-0.064	0.000	0.000	0.000	0.000
446	B	475	ARG	1	0.737	0.832	29.149	0.107	0.107	0.000	0.000	0.000	0.000
447	B	476	ALA	0	0.017	0.008	34.938	-0.005	-0.005	0.000	0.000	0.000	0.000
448	B	477	SER	0	0.008	-0.008	37.578	-0.001	-0.001	0.000	0.000	0.000	0.000
449	B	478	GLN	0	-0.049	-0.031	31.353	-0.004	-0.004	0.000	0.000	0.000	0.000
450	B	479	LEU	0	0.003	-0.004	32.090	-0.004	-0.004	0.000	0.000	0.000	0.000
451	B	480	LEU	0	-0.006	0.004	34.368	-0.003	-0.003	0.000	0.000	0.000	0.000
452	B	481	GLU	-1	-0.914	-0.965	34.477	-0.089	-0.089	0.000	0.000	0.000	0.000
453	B	482	VAL	0	0.043	0.025	30.323	-0.002	-0.002	0.000	0.000	0.000	0.000
454	B	483	ILE	0	-0.040	-0.017	33.591	-0.006	-0.006	0.000	0.000	0.000	0.000
455	B	484	ARG	1	0.885	0.950	35.522	0.075	0.075	0.000	0.000	0.000	0.000
456	B	485	ASN	0	-0.102	-0.050	34.234	0.005	0.005	0.000	0.000	0.000	0.000
457	B	486	LYS	1	0.888	0.940	34.059	0.099	0.099	0.000	0.000	0.000	0.000
458	B	487	LYS	1	0.810	0.905	26.442	0.139	0.139	0.000	0.000	0.000	0.000
459	B	488	TYR	0	-0.053	-0.053	26.719	-0.007	-0.007	0.000	0.000	0.000	0.000
460	B	489	THR	0	-0.028	-0.030	30.467	0.010	0.010	0.000	0.000	0.000	0.000
461	B	490	ASP	-1	-0.807	-0.925	32.600	-0.121	-0.121	0.000	0.000	0.000	0.000
462	B	491	GLN	0	-0.003	-0.001	30.541	0.000	0.000	0.000	0.000	0.000	0.000
463	B	492	ASP	-1	-0.805	-0.883	27.462	-0.203	-0.203	0.000	0.000	0.000	0.000
464	B	493	LEU	0	0.007	0.027	29.842	-0.005	-0.005	0.000	0.000	0.000	0.000
465	B	494	HIS	0	0.031	0.003	31.137	-0.004	-0.004	0.000	0.000	0.000	0.000
466	B	495	ARG	1	0.830	0.903	22.553	0.245	0.245	0.000	0.000	0.000	0.000
467	B	496	ILE	0	0.006	0.008	27.477	-0.005	-0.005	0.000	0.000	0.000	0.000
468	B	497	ALA	0	-0.012	0.000	29.561	0.002	0.002	0.000	0.000	0.000	0.000
469	B	498	TYR	0	0.010	-0.005	24.849	0.001	0.001	0.000	0.000	0.000	0.000
470	B	499	THR	0	0.009	-0.018	24.656	-0.008	-0.008	0.000	0.000	0.000	0.000
471	B	500	LEU	0	-0.067	-0.027	26.906	0.004	0.004	0.000	0.000	0.000	0.000
472	B	501	GLN	0	-0.051	-0.006	30.094	0.000	0.000	0.000	0.000	0.000	0.000
473	B	502	VAL	0	-0.026	-0.015	25.752	0.007	0.007	0.000	0.000	0.000	0.000
474	B	503	GLY	0	0.040	0.035	24.874	-0.007	-0.007	0.000	0.000	0.000	0.000
475	B	504	ARG	1	0.771	0.872	24.725	0.167	0.167	0.000	0.000	0.000	0.000
476	B	505	GLU	-1	-0.736	-0.852	28.005	-0.092	-0.092	0.000	0.000	0.000	0.000
477	B	506	GLU	-1	-0.770	-0.866	29.976	-0.105	-0.105	0.000	0.000	0.000	0.000
478	B	507	MET	0	-0.101	-0.023	30.842	0.009	0.009	0.000	0.000	0.000	0.000
479	B	508	ASP	-1	-0.744	-0.858	35.263	-0.062	-0.062	0.000	0.000	0.000	0.000
480	B	509	GLU	-1	-0.786	-0.859	39.098	-0.058	-0.058	0.000	0.000	0.000	0.000
481	B	510	ARG	1	0.782	0.897	36.661	0.088	0.088	0.000	0.000	0.000	0.000
482	B	511	LEU	0	-0.004	0.014	38.970	0.005	0.005	0.000	0.000	0.000	0.000
483	B	512	ALA	0	0.013	0.007	38.783	-0.006	-0.006	0.000	0.000	0.000	0.000
484	B	513	CYS	0	-0.002	0.014	39.827	0.006	0.006	0.000	0.000	0.000	0.000
485	B	514	VAL	0	-0.032	-0.023	40.075	-0.005	-0.005	0.000	0.000	0.000	0.000
486	B	515	ALA	0	0.023	0.022	39.101	0.004	0.004	0.000	0.000	0.000	0.000
487	B	516	GLY	0	-0.023	-0.028	38.883	-0.006	-0.006	0.000	0.000	0.000	0.000
488	B	517	THR	0	-0.046	-0.004	38.786	-0.002	-0.002	0.000	0.000	0.000	0.000
489	B	518	MET	0	0.024	-0.002	33.593	0.001	0.001	0.000	0.000	0.000	0.000
490	B	519	GLN	0	-0.023	-0.028	38.058	0.000	0.000	0.000	0.000	0.000	0.000
491	B	520	GLU	-1	-0.787	-0.876	41.579	-0.091	-0.091	0.000	0.000	0.000	0.000
492	B	521	LEU	0	-0.021	-0.015	35.713	0.002	0.002	0.000	0.000	0.000	0.000
493	B	522	GLU	-1	-0.861	-0.921	39.971	-0.080	-0.080	0.000	0.000	0.000	0.000
494	B	523	GLU	-1	-0.937	-0.968	40.884	-0.066	-0.066	0.000	0.000	0.000	0.000
495	B	524	LYS	1	0.847	0.925	42.643	0.080	0.080	0.000	0.000	0.000	0.000
496	B	525	LEU	0	-0.027	-0.019	37.335	0.002	0.002	0.000	0.000	0.000	0.000
497	B	526	GLN	0	-0.002	-0.017	41.867	0.002	0.002	0.000	0.000	0.000	0.000
498	B	527	ALA	0	0.048	0.036	44.484	0.003	0.003	0.000	0.000	0.000	0.000
499	B	528	PHE	0	-0.056	-0.033	40.907	0.002	0.002	0.000	0.000	0.000	0.000
500	B	529	VAL	0	-0.081	-0.045	41.609	0.002	0.002	0.000	0.000	0.000	0.000
501	B	530	ASP	-1	-0.948	-0.967	44.695	-0.055	-0.055	0.000	0.000	0.000	0.000
502	B	531	GLY	0	-0.004	0.023	47.851	0.002	0.002	0.000	0.000	0.000	0.000
503	B	532	LYS	1	0.683	0.812	49.657	0.053	0.053	0.000	0.000	0.000	0.000
504	B	533	GLU	-1	-0.834	-0.912	49.886	-0.059	-0.059	0.000	0.000	0.000	0.000
505	B	534	GLU	-1	-0.896	-0.929	51.602	-0.049	-0.049	0.000	0.000	0.000	0.000
506	B	535	THR	0	-0.066	-0.064	48.361	-0.001	-0.001	0.000	0.000	0.000	0.000
507	B	536	ASP	-1	-0.906	-0.945	48.620	-0.060	-0.060	0.000	0.000	0.000	0.000
508	B	537	GLU	-1	-0.870	-0.936	48.201	-0.072	-0.072	0.000	0.000	0.000	0.000
509	B	538	PHE	0	-0.014	-0.018	44.045	-0.005	-0.005	0.000	0.000	0.000	0.000
510	B	539	PHE	0	0.035	0.029	43.717	0.002	0.002	0.000	0.000	0.000	0.000
511	B	540	ARG	1	0.783	0.840	42.491	0.064	0.064	0.000	0.000	0.000	0.000
512	B	541	GLY	0	0.004	0.012	44.046	0.002	0.002	0.000	0.000	0.000	0.000
513	B	542	GLN	0	-0.023	-0.029	42.799	-0.002	-0.002	0.000	0.000	0.000	0.000
514	B	543	SER	0	0.080	0.053	39.709	0.002	0.002	0.000	0.000	0.000	0.000
515	B	544	HIS	0	-0.064	-0.058	42.291	0.005	0.005	0.000	0.000	0.000	0.000
516	B	545	ARG	1	0.845	0.910	44.310	0.050	0.050	0.000	0.000	0.000	0.000
517	B	546	ASN	0	-0.007	0.000	45.458	0.002	0.002	0.000	0.000	0.000	0.000
518	B	547	LYS	1	0.945	0.975	44.781	0.049	0.049	0.000	0.000	0.000	0.000
519	B	548	GLU	-1	-0.925	-0.946	46.955	-0.044	-0.044	0.000	0.000	0.000	0.000
520	B	549	THR	0	0.007	-0.006	47.399	-0.001	-0.001	0.000	0.000	0.000	0.000
521	B	550	GLN	0	-0.051	-0.050	42.720	-0.001	-0.001	0.000	0.000	0.000	0.000
522	B	551	THR	0	-0.004	0.007	44.294	-0.003	-0.003	0.000	0.000	0.000	0.000
523	B	552	ILE	0	0.040	0.023	46.081	-0.001	-0.001	0.000	0.000	0.000	0.000
524	B	553	PHE	0	-0.022	-0.025	44.160	-0.001	-0.001	0.000	0.000	0.000	0.000
525	B	554	THR	0	-0.061	-0.031	40.621	-0.006	-0.006	0.000	0.000	0.000	0.000
526	B	555	ALA	0	-0.043	-0.025	43.145	-0.002	-0.002	0.000	0.000	0.000	0.000
527	B	556	ASP	-1	-0.879	-0.918	45.842	-0.058	-0.058	0.000	0.000	0.000	0.000
528	B	557	GLU	-1	-0.909	-0.965	46.353	-0.070	-0.070	0.000	0.000	0.000	0.000
529	B	558	ASP	-1	-0.893	-0.936	47.147	-0.066	-0.066	0.000	0.000	0.000	0.000
530	B	559	MET	0	-0.066	-0.047	48.512	-0.003	-0.003	0.000	0.000	0.000	0.000
531	B	560	ALA	0	0.018	0.013	43.282	-0.003	-0.003	0.000	0.000	0.000	0.000
532	B	561	LEU	0	-0.009	0.001	43.924	-0.006	-0.006	0.000	0.000	0.000	0.000
533	B	562	ALA	0	-0.032	-0.022	45.738	-0.003	-0.003	0.000	0.000	0.000	0.000
534	B	563	LEU	0	-0.010	0.000	41.611	-0.002	-0.002	0.000	0.000	0.000	0.000
535	B	564	ASP	-1	-0.775	-0.891	40.127	-0.113	-0.113	0.000	0.000	0.000	0.000
536	B	565	ALA	0	-0.036	-0.018	42.153	-0.004	-0.004	0.000	0.000	0.000	0.000
537	B	566	TRP	0	-0.004	-0.023	44.296	0.000	0.000	0.000	0.000	0.000	0.000
538	B	567	ILE	0	0.039	0.034	37.568	-0.001	-0.001	0.000	0.000	0.000	0.000
539	B	568	ARG	1	0.857	0.921	39.905	0.102	0.102	0.000	0.000	0.000	0.000
540	B	569	LYS	1	0.867	0.939	41.258	0.081	0.081	0.000	0.000	0.000	0.000
541	B	570	ARG	1	0.885	0.948	36.380	0.137	0.137	0.000	0.000	0.000	0.000
542	B	571	LYS	1	0.929	0.978	42.120	0.083	0.083	0.000	0.000	0.000	0.000
543	B	572	TYR	0	0.043	-0.005	37.868	0.003	0.003	0.000	0.000	0.000	0.000
544	B	573	ALA	0	0.050	0.032	42.312	0.000	0.000	0.000	0.000	0.000	0.000
545	B	574	LYS	1	0.841	0.936	45.164	0.075	0.075	0.000	0.000	0.000	0.000
546	B	575	LEU	0	0.012	0.011	39.331	0.001	0.001	0.000	0.000	0.000	0.000
547	B	576	ALA	0	0.031	0.022	41.089	0.000	0.000	0.000	0.000	0.000	0.000
548	B	577	ASP	-1	-0.825	-0.908	42.086	-0.066	-0.066	0.000	0.000	0.000	0.000
549	B	578	LEU	0	-0.007	-0.006	43.145	0.003	0.003	0.000	0.000	0.000	0.000
550	B	579	TRP	0	-0.021	-0.015	34.706	0.004	0.004	0.000	0.000	0.000	0.000
551	B	580	VAL	0	-0.029	-0.021	40.238	0.000	0.000	0.000	0.000	0.000	0.000
552	B	581	LYS	1	0.771	0.894	42.056	0.070	0.070	0.000	0.000	0.000	0.000
553	B	582	GLY	0	0.005	-0.005	40.064	0.003	0.003	0.000	0.000	0.000	0.000
554	B	583	VAL	0	-0.057	-0.019	40.240	-0.001	-0.001	0.000	0.000	0.000	0.000
555	B	584	SER	0	0.021	0.016	35.795	-0.005	-0.005	0.000	0.000	0.000	0.000
556	B	585	ILE	0	0.043	0.012	36.606	0.003	0.003	0.000	0.000	0.000	0.000
557	B	586	GLN	0	0.031	0.029	32.278	-0.014	-0.014	0.000	0.000	0.000	0.000
558	B	587	TRP	0	0.078	0.009	31.676	-0.001	-0.001	0.000	0.000	0.000	0.000
559	B	588	ASN	0	0.019	0.011	28.456	-0.014	-0.014	0.000	0.000	0.000	0.000
560	B	589	THR	0	-0.001	0.006	31.419	-0.007	-0.007	0.000	0.000	0.000	0.000
561	B	590	LEU	0	-0.047	-0.019	34.224	0.008	0.008	0.000	0.000	0.000	0.000
562	B	591	TYR	0	-0.063	-0.044	30.870	0.000	0.000	0.000	0.000	0.000	0.000
563	B	592	GLY	0	0.008	0.005	32.005	0.007	0.007	0.000	0.000	0.000	0.000
564	B	593	GLU	-1	-0.853	-0.934	26.365	-0.257	-0.257	0.000	0.000	0.000	0.000
565	B	594	THR	0	-0.002	0.002	25.081	-0.010	-0.010	0.000	0.000	0.000	0.000
566	B	595	LYS	1	0.840	0.918	24.724	0.259	0.259	0.000	0.000	0.000	0.000
567	B	596	PRO	0	-0.027	-0.006	24.774	-0.018	-0.018	0.000	0.000	0.000	0.000
568	B	597	ARG	1	0.855	0.929	16.037	0.476	0.476	0.000	0.000	0.000	0.000
569	B	598	LEU	0	0.051	0.031	20.307	0.023	0.023	0.000	0.000	0.000	0.000
570	B	599	ILE	0	-0.064	-0.032	21.951	-0.016	-0.016	0.000	0.000	0.000	0.000
571	B	600	SER	0	-0.020	0.000	21.668	0.016	0.016	0.000	0.000	0.000	0.000
572	B	601	LEU	0	0.049	0.023	23.234	0.011	0.011	0.000	0.000	0.000	0.000
573	B	602	PRO	0	0.016	0.015	25.983	-0.001	-0.001	0.000	0.000	0.000	0.000
574	B	603	SER	0	0.049	0.038	25.216	0.003	0.003	0.000	0.000	0.000	0.000
575	B	604	TYR	0	-0.001	-0.022	27.344	0.008	0.008	0.000	0.000	0.000	0.000
576	B	605	PRO	0	-0.035	0.004	29.879	0.001	0.001	0.000	0.000	0.000	0.000
577	B	606	PHE	0	-0.022	-0.026	27.306	0.005	0.005	0.000	0.000	0.000	0.000
578	B	607	ALA	0	-0.053	-0.034	32.771	0.001	0.001	0.000	0.000	0.000	0.000
579	B	608	LYS	1	0.800	0.891	33.675	0.051	0.051	0.000	0.000	0.000	0.000
580	B	609	ASP	-1	-0.886	-0.939	36.776	-0.034	-0.034	0.000	0.000	0.000	0.000
581	B	610	HIS	0	-0.026	-0.019	37.444	-0.001	-0.001	0.000	0.000	0.000	0.000
582	B	611	TYR	0	0.027	0.020	37.054	0.001	0.001	0.000	0.000	0.000	0.000
583	B	612	TRP	0	0.010	-0.011	35.232	0.000	0.000	0.000	0.000	0.000	0.000
584	B	613	VAL	0	0.022	0.021	39.689	0.001	0.001	0.000	0.000	0.000	0.000
585	B	614	PRO	0	-0.031	-0.006	41.689	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)