FMO DATABASE

FMODB ID: MN9NZ

Calculation Name: 1NM8-A-Xray372

Preferred Name: Carnitine acetylase

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1NM8

Chain ID: A

ChEMBL ID: CHEMBL3184

UniProt ID: P43155

Base Structure: X-ray

Registration Date: 2023-09-22

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	OptH
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	591
LigandResidueName
LigandFragmentNumber	0
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-13566488.784051
FMO2-HF: Nuclear repulsion	13330121.913235
FMO2-HF: Total energy	-236366.870816
FMO2-MP2: Total energy	-237052.242342

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:9:HIS)

Summations of interaction energy for fragment #1(A:9:HIS)

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.
0.0020000000000005	2.181	-0.033	-1.082	-1.063	0.001

Interaction energy analysis for fragmet #1(A:9:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.028 / q_NPA : -0.025

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	11	THR	0	0.011	0.009	3.801	-1.007	1.172	-0.033	-1.082	-1.063	0.001
4	A	12	ASP	-1	-0.914	-0.959	6.878	1.270	1.270	0.000	0.000	0.000	0.000
5	A	13	PRO	0	-0.047	-0.017	9.261	-0.150	-0.150	0.000	0.000	0.000	0.000
6	A	14	LEU	0	0.013	0.014	11.553	-0.114	-0.114	0.000	0.000	0.000	0.000
7	A	15	PRO	0	-0.010	0.007	14.876	0.053	0.053	0.000	0.000	0.000	0.000
8	A	16	ARG	1	0.986	0.975	17.971	-0.574	-0.574	0.000	0.000	0.000	0.000
9	A	17	LEU	0	-0.019	-0.001	20.406	-0.031	-0.031	0.000	0.000	0.000	0.000
10	A	18	PRO	0	0.013	0.017	23.710	0.016	0.016	0.000	0.000	0.000	0.000
11	A	19	VAL	0	-0.011	-0.002	26.171	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	20	PRO	0	0.037	0.021	29.687	0.002	0.002	0.000	0.000	0.000	0.000
13	A	21	PRO	0	0.035	0.005	31.967	0.003	0.003	0.000	0.000	0.000	0.000
14	A	22	LEU	0	0.035	0.012	34.837	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	23	GLN	0	0.073	0.021	37.941	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	24	GLN	0	-0.013	0.018	33.561	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	25	SER	0	-0.010	-0.063	35.573	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	26	LEU	0	-0.004	0.007	38.093	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	27	ASP	-1	-0.902	-0.941	41.518	0.063	0.063	0.000	0.000	0.000	0.000
20	A	28	HIS	0	-0.078	-0.056	36.731	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	29	TYR	0	0.011	0.012	41.063	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	30	LEU	0	0.060	0.024	42.570	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	31	LYS	1	0.887	0.944	43.131	-0.053	-0.053	0.000	0.000	0.000	0.000
24	A	32	ALA	0	-0.013	-0.010	42.263	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	33	LEU	0	0.025	0.015	44.409	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	34	GLN	0	-0.045	-0.011	47.539	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	35	PRO	0	-0.029	-0.015	47.286	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	36	ILE	0	-0.053	-0.024	46.628	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	37	VAL	0	0.008	0.017	50.245	0.002	0.002	0.000	0.000	0.000	0.000
30	A	38	SER	0	-0.013	-0.015	52.942	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	39	GLU	-1	-0.928	-0.983	55.397	0.033	0.033	0.000	0.000	0.000	0.000
32	A	40	GLU	-1	-0.929	-0.972	56.875	0.041	0.041	0.000	0.000	0.000	0.000
33	A	41	GLU	-1	-0.860	-0.924	54.218	0.050	0.050	0.000	0.000	0.000	0.000
34	A	42	TRP	0	-0.026	-0.019	49.047	0.003	0.003	0.000	0.000	0.000	0.000
35	A	43	ALA	0	-0.022	-0.016	52.820	0.002	0.002	0.000	0.000	0.000	0.000
36	A	44	HIS	0	0.017	0.020	54.468	0.000	0.000	0.000	0.000	0.000	0.000
37	A	45	THR	0	0.008	-0.020	48.796	0.002	0.002	0.000	0.000	0.000	0.000
38	A	46	LYS	1	0.898	0.955	49.780	-0.051	-0.051	0.000	0.000	0.000	0.000
39	A	47	GLN	0	-0.024	0.003	50.810	0.000	0.000	0.000	0.000	0.000	0.000
40	A	48	LEU	0	0.023	0.012	50.205	0.003	0.003	0.000	0.000	0.000	0.000
41	A	49	VAL	0	-0.042	-0.031	45.419	0.005	0.005	0.000	0.000	0.000	0.000
42	A	50	ASP	-1	-0.912	-0.966	47.047	0.068	0.068	0.000	0.000	0.000	0.000
43	A	51	GLU	-1	-0.949	-0.972	48.984	0.073	0.073	0.000	0.000	0.000	0.000
44	A	52	PHE	0	-0.075	-0.037	41.639	0.007	0.007	0.000	0.000	0.000	0.000
45	A	53	GLN	0	-0.041	-0.049	43.792	0.010	0.010	0.000	0.000	0.000	0.000
46	A	54	ALA	0	0.022	0.042	45.116	0.000	0.000	0.000	0.000	0.000	0.000
47	A	55	SER	0	-0.024	-0.016	45.720	0.004	0.004	0.000	0.000	0.000	0.000
48	A	56	GLY	0	-0.031	-0.023	45.128	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	57	GLY	0	0.009	0.016	45.982	0.000	0.000	0.000	0.000	0.000	0.000
50	A	58	VAL	0	-0.009	-0.026	43.990	0.007	0.007	0.000	0.000	0.000	0.000
51	A	59	GLY	0	0.052	0.029	42.044	0.008	0.008	0.000	0.000	0.000	0.000
52	A	60	GLU	-1	-0.830	-0.924	40.105	0.118	0.118	0.000	0.000	0.000	0.000
53	A	61	ARG	1	0.892	0.961	39.232	-0.130	-0.130	0.000	0.000	0.000	0.000
54	A	62	LEU	0	-0.043	-0.020	38.689	0.012	0.012	0.000	0.000	0.000	0.000
55	A	63	GLN	0	0.030	0.017	33.794	0.008	0.008	0.000	0.000	0.000	0.000
56	A	64	LYN	0	0.024	0.028	33.127	0.023	0.023	0.000	0.000	0.000	0.000
57	A	65	GLY	0	-0.018	-0.019	33.919	0.017	0.017	0.000	0.000	0.000	0.000
58	A	66	LEU	0	0.002	0.001	31.910	0.020	0.020	0.000	0.000	0.000	0.000
59	A	67	GLU	-1	-0.876	-0.939	29.903	0.206	0.206	0.000	0.000	0.000	0.000
60	A	68	ARG	1	0.888	0.947	28.957	-0.190	-0.190	0.000	0.000	0.000	0.000
61	A	69	ARG	1	0.885	0.949	28.761	-0.234	-0.234	0.000	0.000	0.000	0.000
62	A	70	ALA	0	0.028	0.016	25.733	0.030	0.030	0.000	0.000	0.000	0.000
63	A	71	ARG	1	0.867	0.928	24.316	-0.236	-0.236	0.000	0.000	0.000	0.000
64	A	72	LYS	1	0.877	0.940	24.423	-0.273	-0.273	0.000	0.000	0.000	0.000
65	A	73	THR	0	-0.008	0.005	23.881	0.009	0.009	0.000	0.000	0.000	0.000
66	A	74	GLU	-1	-0.858	-0.917	18.185	0.715	0.715	0.000	0.000	0.000	0.000
67	A	75	ASN	0	0.017	-0.006	20.721	-0.031	-0.031	0.000	0.000	0.000	0.000
68	A	76	TRP	0	-0.010	-0.010	23.320	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	77	LEU	0	0.022	0.013	26.698	-0.018	-0.018	0.000	0.000	0.000	0.000
70	A	78	SER	0	-0.026	-0.009	24.501	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	79	GLU	-1	-0.906	-0.955	26.597	0.333	0.333	0.000	0.000	0.000	0.000
72	A	80	TRP	0	-0.009	-0.025	28.663	-0.015	-0.015	0.000	0.000	0.000	0.000
73	A	81	TRP	0	0.062	0.046	29.122	-0.013	-0.013	0.000	0.000	0.000	0.000
74	A	82	LEU	0	0.057	0.040	27.430	-0.014	-0.014	0.000	0.000	0.000	0.000
75	A	83	LYS	1	0.920	0.957	30.556	-0.211	-0.211	0.000	0.000	0.000	0.000
76	A	84	THR	0	-0.047	-0.045	33.521	-0.014	-0.014	0.000	0.000	0.000	0.000
77	A	85	ALA	0	0.023	0.034	33.309	-0.011	-0.011	0.000	0.000	0.000	0.000
78	A	86	TYR	0	0.039	0.016	30.546	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	87	LEU	0	-0.064	-0.021	31.049	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	88	GLN	0	-0.014	-0.028	35.184	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	89	TYR	0	0.057	0.051	37.940	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	90	ARG	1	0.813	0.875	39.805	-0.128	-0.128	0.000	0.000	0.000	0.000
83	A	91	GLN	0	0.022	0.029	42.494	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	92	PRO	0	-0.016	-0.011	41.917	0.006	0.006	0.000	0.000	0.000	0.000
85	A	93	VAL	0	0.031	0.007	37.095	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	94	VAL	0	0.010	0.016	39.580	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	95	ILE	0	0.028	0.029	41.256	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	96	TYR	0	-0.009	-0.022	41.690	0.000	0.000	0.000	0.000	0.000	0.000
89	A	97	SER	0	-0.030	0.003	35.985	0.006	0.006	0.000	0.000	0.000	0.000
90	A	98	SER	0	-0.021	-0.033	35.420	0.005	0.005	0.000	0.000	0.000	0.000
91	A	99	PRO	0	0.023	0.030	33.710	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	100	GLY	0	0.005	0.005	35.471	0.003	0.003	0.000	0.000	0.000	0.000
93	A	101	VAL	0	-0.025	-0.018	33.057	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	102	MET	0	0.002	0.005	36.438	0.001	0.001	0.000	0.000	0.000	0.000
95	A	103	LEU	0	-0.021	-0.016	33.738	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	104	PRO	0	0.011	0.005	37.204	0.002	0.002	0.000	0.000	0.000	0.000
97	A	105	LYS	1	0.890	0.953	40.131	0.007	0.007	0.000	0.000	0.000	0.000
98	A	106	GLN	0	-0.036	-0.025	37.849	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	107	ASP	-1	-0.926	-0.966	41.989	-0.028	-0.028	0.000	0.000	0.000	0.000
100	A	108	PHE	0	-0.046	0.009	40.742	0.000	0.000	0.000	0.000	0.000	0.000
101	A	109	VAL	0	0.023	0.002	44.906	0.002	0.002	0.000	0.000	0.000	0.000
102	A	110	ASP	-1	-0.860	-0.919	47.257	-0.009	-0.009	0.000	0.000	0.000	0.000
103	A	111	LEU	0	0.036	0.008	45.174	0.000	0.000	0.000	0.000	0.000	0.000
104	A	112	GLN	0	0.038	0.039	43.399	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	113	GLY	0	0.038	-0.016	42.817	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	114	GLN	0	0.040	0.028	41.543	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	115	LEU	0	-0.011	-0.027	40.236	0.002	0.002	0.000	0.000	0.000	0.000
108	A	116	ARG	1	0.849	0.934	38.581	0.016	0.016	0.000	0.000	0.000	0.000
109	A	117	PHE	0	0.047	0.026	35.801	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	118	ALA	0	0.015	0.003	35.518	0.001	0.001	0.000	0.000	0.000	0.000
111	A	119	ALA	0	-0.017	-0.013	34.447	0.005	0.005	0.000	0.000	0.000	0.000
112	A	120	LYS	1	0.943	0.977	31.372	0.048	0.048	0.000	0.000	0.000	0.000
113	A	121	LEU	0	0.012	0.014	30.885	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	122	ILE	0	-0.043	-0.028	29.829	0.005	0.005	0.000	0.000	0.000	0.000
115	A	123	GLU	-1	-0.870	-0.949	27.875	0.006	0.006	0.000	0.000	0.000	0.000
116	A	124	GLY	0	0.036	0.010	26.583	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	125	VAL	0	-0.048	-0.020	25.094	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	126	LEU	0	-0.052	-0.029	23.880	0.017	0.017	0.000	0.000	0.000	0.000
119	A	127	ASP	-1	-0.846	-0.890	22.356	-0.075	-0.075	0.000	0.000	0.000	0.000
120	A	128	PHE	0	0.007	-0.001	20.448	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	129	LYS	1	0.795	0.859	19.203	-0.158	-0.158	0.000	0.000	0.000	0.000
122	A	130	VAL	0	0.000	0.023	16.413	0.039	0.039	0.000	0.000	0.000	0.000
123	A	131	MET	0	0.012	0.009	14.799	0.004	0.004	0.000	0.000	0.000	0.000
124	A	132	ILE	0	-0.050	-0.013	14.273	0.051	0.051	0.000	0.000	0.000	0.000
125	A	133	ASP	-1	-0.850	-0.916	15.263	0.300	0.300	0.000	0.000	0.000	0.000
126	A	134	ASN	0	-0.078	-0.033	12.032	0.087	0.087	0.000	0.000	0.000	0.000
127	A	135	GLU	-1	-0.968	-0.977	10.144	1.066	1.066	0.000	0.000	0.000	0.000
128	A	136	THR	0	-0.048	-0.027	9.463	-0.014	-0.014	0.000	0.000	0.000	0.000
129	A	137	LEU	0	-0.034	-0.009	11.283	-0.103	-0.103	0.000	0.000	0.000	0.000
130	A	138	PRO	0	-0.020	-0.007	12.640	-0.009	-0.009	0.000	0.000	0.000	0.000
131	A	139	VAL	0	0.028	0.000	11.055	0.076	0.076	0.000	0.000	0.000	0.000
132	A	140	GLU	-1	-0.785	-0.878	13.822	-0.055	-0.055	0.000	0.000	0.000	0.000
133	A	141	TYR	0	-0.010	-0.022	11.815	0.012	0.012	0.000	0.000	0.000	0.000
134	A	142	LEU	0	0.011	0.005	18.073	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	143	GLY	0	-0.011	-0.007	21.120	0.012	0.012	0.000	0.000	0.000	0.000
136	A	144	GLY	0	-0.014	-0.011	18.690	0.006	0.006	0.000	0.000	0.000	0.000
137	A	145	LYS	1	0.921	0.963	17.091	-0.067	-0.067	0.000	0.000	0.000	0.000
138	A	146	PRO	0	0.043	0.031	13.425	-0.017	-0.017	0.000	0.000	0.000	0.000
139	A	147	LEU	0	-0.031	-0.019	15.519	0.049	0.049	0.000	0.000	0.000	0.000
140	A	148	CYM	-1	-0.823	-0.883	15.998	0.387	0.387	0.000	0.000	0.000	0.000
141	A	149	MET	0	0.000	0.015	14.601	-0.058	-0.058	0.000	0.000	0.000	0.000
142	A	150	ASN	0	0.031	-0.007	16.919	0.030	0.030	0.000	0.000	0.000	0.000
143	A	151	GLN	0	0.044	0.001	18.005	-0.021	-0.021	0.000	0.000	0.000	0.000
144	A	152	TYR	0	0.015	-0.021	18.346	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	153	TYR	0	-0.020	0.010	13.056	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	154	GLN	0	-0.060	-0.033	19.047	0.012	0.012	0.000	0.000	0.000	0.000
147	A	155	ILE	0	-0.001	0.014	22.562	-0.015	-0.015	0.000	0.000	0.000	0.000
148	A	156	LEU	0	0.022	0.013	22.061	-0.011	-0.011	0.000	0.000	0.000	0.000
149	A	157	SER	0	-0.028	-0.017	23.999	0.021	0.021	0.000	0.000	0.000	0.000
150	A	158	SER	0	0.000	0.018	25.448	0.016	0.016	0.000	0.000	0.000	0.000
151	A	159	CYS	0	-0.088	-0.030	27.314	-0.026	-0.026	0.000	0.000	0.000	0.000
152	A	160	ARG	1	0.854	0.931	30.841	-0.130	-0.130	0.000	0.000	0.000	0.000
153	A	161	VAL	0	-0.014	-0.013	32.828	-0.008	-0.008	0.000	0.000	0.000	0.000
154	A	162	PRO	0	-0.007	0.006	35.368	0.005	0.005	0.000	0.000	0.000	0.000
155	A	163	GLY	0	0.052	0.024	38.747	0.005	0.005	0.000	0.000	0.000	0.000
156	A	164	PRO	0	-0.046	-0.028	39.838	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	165	LYS	1	0.921	0.958	41.174	-0.150	-0.150	0.000	0.000	0.000	0.000
158	A	166	GLN	0	0.059	0.027	35.144	-0.013	-0.013	0.000	0.000	0.000	0.000
159	A	167	ASP	-1	-0.763	-0.857	35.717	0.143	0.143	0.000	0.000	0.000	0.000
160	A	168	THR	0	-0.028	-0.015	32.113	0.012	0.012	0.000	0.000	0.000	0.000
161	A	169	VAL	0	0.061	0.018	27.658	-0.014	-0.014	0.000	0.000	0.000	0.000
162	A	170	SER	0	-0.051	-0.008	28.065	0.020	0.020	0.000	0.000	0.000	0.000
163	A	171	ASN	0	0.044	0.044	21.721	-0.019	-0.019	0.000	0.000	0.000	0.000
164	A	172	PHE	0	-0.045	-0.048	24.397	0.022	0.022	0.000	0.000	0.000	0.000
165	A	173	SER	0	0.044	-0.010	20.403	0.016	0.016	0.000	0.000	0.000	0.000
166	A	174	LYS	1	1.025	1.027	15.570	-0.715	-0.715	0.000	0.000	0.000	0.000
167	A	175	THR	0	-0.074	-0.026	19.748	0.026	0.026	0.000	0.000	0.000	0.000
168	A	176	LYS	1	0.961	0.964	21.527	-0.345	-0.345	0.000	0.000	0.000	0.000
169	A	177	LYS	1	0.935	0.957	22.537	-0.221	-0.221	0.000	0.000	0.000	0.000
170	A	178	PRO	0	0.031	0.047	20.995	-0.021	-0.021	0.000	0.000	0.000	0.000
171	A	179	PRO	0	-0.028	-0.015	24.092	-0.017	-0.017	0.000	0.000	0.000	0.000
172	A	180	THR	0	0.051	0.030	25.550	0.005	0.005	0.000	0.000	0.000	0.000
173	A	181	HIS	0	-0.023	-0.012	27.560	-0.013	-0.013	0.000	0.000	0.000	0.000
174	A	182	ILE	0	0.006	-0.002	29.522	0.011	0.011	0.000	0.000	0.000	0.000
175	A	183	THR	0	0.004	0.020	31.846	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	184	VAL	0	-0.009	0.005	35.147	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	185	VAL	0	-0.013	-0.008	37.810	0.003	0.003	0.000	0.000	0.000	0.000
178	A	186	HIS	1	0.880	0.952	40.940	-0.037	-0.037	0.000	0.000	0.000	0.000
179	A	187	ASN	0	0.014	0.009	44.143	0.001	0.001	0.000	0.000	0.000	0.000
180	A	188	TYR	0	-0.055	-0.044	45.333	0.002	0.002	0.000	0.000	0.000	0.000
181	A	189	GLN	0	-0.085	-0.030	45.072	0.005	0.005	0.000	0.000	0.000	0.000
182	A	190	PHE	0	0.062	0.025	38.843	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	191	PHE	0	-0.034	-0.025	39.712	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	192	GLU	-1	-0.888	-0.913	34.741	0.114	0.114	0.000	0.000	0.000	0.000
185	A	193	LEU	0	-0.022	-0.031	33.991	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	194	ASP	-1	-0.877	-0.935	31.829	0.107	0.107	0.000	0.000	0.000	0.000
187	A	195	VAL	0	-0.044	-0.037	27.895	-0.010	-0.010	0.000	0.000	0.000	0.000
188	A	196	TYR	0	0.025	0.019	23.154	0.004	0.004	0.000	0.000	0.000	0.000
189	A	197	HIS	1	0.846	0.926	28.404	-0.030	-0.030	0.000	0.000	0.000	0.000
190	A	198	SER	0	-0.004	-0.011	28.485	0.008	0.008	0.000	0.000	0.000	0.000
191	A	199	ASP	-1	-0.864	-0.915	26.876	0.062	0.062	0.000	0.000	0.000	0.000
192	A	200	GLY	0	-0.005	-0.003	24.087	0.006	0.006	0.000	0.000	0.000	0.000
193	A	201	THR	0	-0.016	-0.021	23.934	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	202	PRO	0	0.023	0.011	24.366	0.008	0.008	0.000	0.000	0.000	0.000
195	A	203	LEU	0	-0.120	-0.050	27.055	-0.006	-0.006	0.000	0.000	0.000	0.000
196	A	204	THR	0	0.061	0.032	29.477	0.000	0.000	0.000	0.000	0.000	0.000
197	A	205	ALA	0	0.061	0.016	31.240	0.007	0.007	0.000	0.000	0.000	0.000
198	A	206	ASP	-1	-0.869	-0.915	33.504	-0.012	-0.012	0.000	0.000	0.000	0.000
199	A	207	GLN	0	0.044	0.013	32.910	0.008	0.008	0.000	0.000	0.000	0.000
200	A	208	ILE	0	0.024	0.015	30.772	0.007	0.007	0.000	0.000	0.000	0.000
201	A	209	PHE	0	-0.025	-0.015	35.354	0.004	0.004	0.000	0.000	0.000	0.000
202	A	210	VAL	0	0.014	0.012	38.535	0.003	0.003	0.000	0.000	0.000	0.000
203	A	211	GLN	0	0.022	-0.001	36.475	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	212	LEU	0	0.009	-0.004	36.825	0.005	0.005	0.000	0.000	0.000	0.000
205	A	213	GLU	-1	-0.893	-0.937	40.163	0.008	0.008	0.000	0.000	0.000	0.000
206	A	214	LYS	1	0.817	0.914	40.981	-0.029	-0.029	0.000	0.000	0.000	0.000
207	A	215	ILE	0	0.005	0.009	38.573	0.002	0.002	0.000	0.000	0.000	0.000
208	A	216	TRP	0	0.017	0.020	43.043	0.003	0.003	0.000	0.000	0.000	0.000
209	A	217	ASN	0	0.031	-0.007	45.294	0.001	0.001	0.000	0.000	0.000	0.000
210	A	218	SER	0	-0.084	-0.030	45.656	0.001	0.001	0.000	0.000	0.000	0.000
211	A	219	SER	0	-0.088	-0.070	45.590	0.004	0.004	0.000	0.000	0.000	0.000
212	A	220	LEU	0	0.043	0.036	48.013	0.000	0.000	0.000	0.000	0.000	0.000
213	A	221	GLN	0	-0.044	-0.020	50.891	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	222	THR	0	0.068	0.027	51.226	0.002	0.002	0.000	0.000	0.000	0.000
215	A	223	ASN	0	-0.026	-0.010	53.188	0.001	0.001	0.000	0.000	0.000	0.000
216	A	224	LYS	1	0.925	0.966	50.256	-0.046	-0.046	0.000	0.000	0.000	0.000
217	A	225	GLU	-1	-0.772	-0.885	51.051	0.053	0.053	0.000	0.000	0.000	0.000
218	A	226	PRO	0	0.021	0.030	47.925	0.003	0.003	0.000	0.000	0.000	0.000
219	A	227	VAL	0	0.010	-0.006	44.482	0.002	0.002	0.000	0.000	0.000	0.000
220	A	228	GLY	0	0.052	0.022	42.855	0.004	0.004	0.000	0.000	0.000	0.000
221	A	229	ILE	0	0.021	0.025	43.206	0.003	0.003	0.000	0.000	0.000	0.000
222	A	230	LEU	0	-0.033	-0.007	44.811	0.000	0.000	0.000	0.000	0.000	0.000
223	A	231	THR	0	-0.058	-0.033	39.816	0.002	0.002	0.000	0.000	0.000	0.000
224	A	232	SER	0	-0.035	-0.028	41.467	0.002	0.002	0.000	0.000	0.000	0.000
225	A	233	ASN	0	0.045	0.037	43.758	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	234	HIS	0	0.063	0.026	44.059	0.006	0.006	0.000	0.000	0.000	0.000
227	A	235	ARG	1	0.849	0.913	37.873	-0.123	-0.123	0.000	0.000	0.000	0.000
228	A	236	ASN	0	-0.003	-0.004	43.049	0.004	0.004	0.000	0.000	0.000	0.000
229	A	237	SER	0	-0.019	-0.006	45.693	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	238	TRP	0	-0.038	-0.048	39.505	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	239	ALA	0	0.029	0.024	42.639	0.002	0.002	0.000	0.000	0.000	0.000
232	A	240	LYS	1	0.867	0.941	43.647	-0.084	-0.084	0.000	0.000	0.000	0.000
233	A	241	ALA	0	0.020	0.003	46.652	0.000	0.000	0.000	0.000	0.000	0.000
234	A	242	TYR	0	-0.034	-0.008	37.533	0.000	0.000	0.000	0.000	0.000	0.000
235	A	243	ASN	0	-0.035	-0.025	43.988	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	244	THR	0	0.002	-0.006	45.127	0.001	0.001	0.000	0.000	0.000	0.000
237	A	245	LEU	0	-0.002	0.010	43.198	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	246	ILE	0	-0.030	-0.020	40.929	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	247	LYS	1	0.980	0.995	44.228	-0.092	-0.092	0.000	0.000	0.000	0.000
240	A	248	ASP	-1	-0.811	-0.886	47.089	0.087	0.087	0.000	0.000	0.000	0.000
241	A	249	LYS	1	0.847	0.899	42.616	-0.104	-0.104	0.000	0.000	0.000	0.000
242	A	250	VAL	0	-0.001	0.002	43.561	0.004	0.004	0.000	0.000	0.000	0.000
243	A	251	ASN	0	0.058	0.050	43.465	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	252	ARG	1	0.896	0.955	40.121	-0.118	-0.118	0.000	0.000	0.000	0.000
245	A	253	ASP	-1	-0.873	-0.926	39.269	0.124	0.124	0.000	0.000	0.000	0.000
246	A	254	SER	0	-0.011	-0.025	38.513	0.004	0.004	0.000	0.000	0.000	0.000
247	A	255	VAL	0	0.034	0.022	37.891	0.002	0.002	0.000	0.000	0.000	0.000
248	A	256	ARG	1	0.865	0.930	35.187	-0.147	-0.147	0.000	0.000	0.000	0.000
249	A	257	SER	0	-0.016	-0.026	34.011	0.009	0.009	0.000	0.000	0.000	0.000
250	A	258	ILE	0	0.084	0.043	33.684	0.004	0.004	0.000	0.000	0.000	0.000
251	A	259	GLN	0	0.018	-0.007	32.873	0.000	0.000	0.000	0.000	0.000	0.000
252	A	260	LYS	1	0.905	0.940	29.711	-0.188	-0.188	0.000	0.000	0.000	0.000
253	A	261	SER	0	-0.019	0.021	28.818	0.006	0.006	0.000	0.000	0.000	0.000
254	A	262	ILE	0	0.047	0.026	25.095	0.008	0.008	0.000	0.000	0.000	0.000
255	A	263	PHE	0	0.017	0.001	27.460	0.005	0.005	0.000	0.000	0.000	0.000
256	A	264	THR	0	-0.005	-0.008	30.060	0.001	0.001	0.000	0.000	0.000	0.000
257	A	265	VAL	0	0.013	0.017	33.527	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	266	CYS	0	-0.056	-0.029	35.754	0.003	0.003	0.000	0.000	0.000	0.000
259	A	267	LEU	0	-0.010	-0.006	39.264	-0.005	-0.005	0.000	0.000	0.000	0.000
260	A	268	ASP	-1	-0.719	-0.844	42.008	0.042	0.042	0.000	0.000	0.000	0.000
261	A	269	ALA	0	0.039	0.022	44.494	-0.004	-0.004	0.000	0.000	0.000	0.000
262	A	270	THR	0	0.038	0.014	47.694	0.001	0.001	0.000	0.000	0.000	0.000
263	A	271	MET	0	0.003	0.012	47.946	0.003	0.003	0.000	0.000	0.000	0.000
264	A	272	PRO	0	-0.013	-0.006	50.594	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	273	ARG	1	0.968	0.979	53.966	-0.011	-0.011	0.000	0.000	0.000	0.000
266	A	274	VAL	0	-0.016	-0.008	53.190	0.001	0.001	0.000	0.000	0.000	0.000
267	A	275	SER	0	0.024	-0.004	53.932	0.001	0.001	0.000	0.000	0.000	0.000
268	A	276	GLU	-1	-0.949	-0.961	56.013	0.003	0.003	0.000	0.000	0.000	0.000
269	A	277	ASP	-1	-0.843	-0.911	53.605	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	278	VAL	0	-0.073	-0.030	51.781	0.000	0.000	0.000	0.000	0.000	0.000
271	A	279	TYR	0	-0.012	-0.031	47.040	0.002	0.002	0.000	0.000	0.000	0.000
272	A	280	ARG	1	0.973	0.965	45.360	0.011	0.011	0.000	0.000	0.000	0.000
273	A	281	SER	0	0.051	0.023	45.962	0.002	0.002	0.000	0.000	0.000	0.000
274	A	282	HIS	0	0.047	0.022	47.405	0.005	0.005	0.000	0.000	0.000	0.000
275	A	283	VAL	0	-0.024	-0.001	43.173	0.004	0.004	0.000	0.000	0.000	0.000
276	A	284	ALA	0	0.035	0.017	42.710	0.003	0.003	0.000	0.000	0.000	0.000
277	A	285	GLY	0	0.034	0.021	43.070	0.005	0.005	0.000	0.000	0.000	0.000
278	A	286	GLN	0	-0.037	-0.040	43.400	0.002	0.002	0.000	0.000	0.000	0.000
279	A	287	MET	0	-0.107	-0.025	38.106	0.004	0.004	0.000	0.000	0.000	0.000
280	A	288	LEU	0	-0.019	0.013	39.762	0.006	0.006	0.000	0.000	0.000	0.000
281	A	289	HIS	0	0.062	0.022	41.242	0.007	0.007	0.000	0.000	0.000	0.000
282	A	290	GLY	0	-0.015	0.006	43.751	0.003	0.003	0.000	0.000	0.000	0.000
283	A	291	GLY	0	0.018	-0.034	45.015	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	292	GLY	0	0.083	0.030	48.389	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	293	SER	0	-0.001	-0.016	49.744	0.000	0.000	0.000	0.000	0.000	0.000
286	A	294	ARG	1	0.894	0.948	51.319	-0.035	-0.035	0.000	0.000	0.000	0.000
287	A	295	LEU	0	-0.032	0.012	49.495	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	296	ASN	0	0.035	0.040	44.896	0.002	0.002	0.000	0.000	0.000	0.000
289	A	297	SER	0	-0.018	-0.027	44.753	0.002	0.002	0.000	0.000	0.000	0.000
290	A	298	GLY	0	-0.022	-0.013	44.622	0.005	0.005	0.000	0.000	0.000	0.000
291	A	299	ASN	0	-0.063	-0.019	43.077	0.005	0.005	0.000	0.000	0.000	0.000
292	A	300	ARG	1	0.818	0.876	39.751	-0.054	-0.054	0.000	0.000	0.000	0.000
293	A	301	TRP	0	0.040	-0.012	36.061	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	302	PHE	0	0.048	0.035	36.564	0.006	0.006	0.000	0.000	0.000	0.000
295	A	303	ASP	-1	-0.793	-0.863	35.278	0.129	0.129	0.000	0.000	0.000	0.000
296	A	304	LYS	1	0.752	0.857	29.699	-0.139	-0.139	0.000	0.000	0.000	0.000
297	A	305	THR	0	-0.035	-0.032	27.326	-0.009	-0.009	0.000	0.000	0.000	0.000
298	A	306	LEU	0	0.044	0.029	27.236	-0.007	-0.007	0.000	0.000	0.000	0.000
299	A	307	GLN	0	0.044	0.024	30.650	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	308	PHE	0	0.070	0.021	29.187	-0.004	-0.004	0.000	0.000	0.000	0.000
301	A	309	ILE	0	-0.051	-0.026	34.527	0.003	0.003	0.000	0.000	0.000	0.000
302	A	310	VAL	0	0.027	-0.004	37.436	-0.005	-0.005	0.000	0.000	0.000	0.000
303	A	311	ALA	0	-0.011	-0.015	40.092	0.003	0.003	0.000	0.000	0.000	0.000
304	A	312	GLU	-1	-0.931	-0.979	43.904	0.013	0.013	0.000	0.000	0.000	0.000
305	A	313	ASP	-1	-0.822	-0.867	46.517	0.006	0.006	0.000	0.000	0.000	0.000
306	A	314	GLY	0	0.039	0.010	43.590	-0.004	-0.004	0.000	0.000	0.000	0.000
307	A	315	SER	0	-0.039	-0.017	42.503	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	316	CYS	0	-0.046	-0.019	37.858	0.003	0.003	0.000	0.000	0.000	0.000
309	A	317	GLY	0	0.060	0.002	36.463	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	318	LEU	0	-0.054	-0.018	31.065	0.002	0.002	0.000	0.000	0.000	0.000
311	A	319	VAL	0	0.009	0.015	34.889	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	320	TYR	0	-0.051	-0.031	29.881	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	321	GLU	-1	-0.835	-0.917	31.476	0.149	0.149	0.000	0.000	0.000	0.000
314	A	322	HIS	0	-0.025	-0.016	30.676	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	323	ALA	0	-0.021	-0.018	30.185	0.009	0.009	0.000	0.000	0.000	0.000
316	A	324	ALA	0	-0.029	-0.007	25.887	0.019	0.019	0.000	0.000	0.000	0.000
317	A	325	ALA	0	-0.026	-0.021	24.932	0.018	0.018	0.000	0.000	0.000	0.000
318	A	326	GLU	-1	-0.789	-0.881	26.339	0.131	0.131	0.000	0.000	0.000	0.000
319	A	327	GLY	0	0.089	0.030	27.872	-0.004	-0.004	0.000	0.000	0.000	0.000
320	A	328	PRO	0	0.029	-0.003	26.195	-0.006	-0.006	0.000	0.000	0.000	0.000
321	A	329	PRO	0	-0.012	-0.002	22.971	-0.014	-0.014	0.000	0.000	0.000	0.000
322	A	330	ILE	0	0.039	0.031	24.674	-0.008	-0.008	0.000	0.000	0.000	0.000
323	A	331	VAL	0	0.011	-0.008	27.258	-0.007	-0.007	0.000	0.000	0.000	0.000
324	A	332	THR	0	-0.009	0.020	22.385	-0.019	-0.019	0.000	0.000	0.000	0.000
325	A	333	LEU	0	-0.038	-0.011	23.284	-0.014	-0.014	0.000	0.000	0.000	0.000
326	A	334	LEU	0	-0.010	-0.014	24.916	-0.009	-0.009	0.000	0.000	0.000	0.000
327	A	335	ASP	-1	-0.741	-0.858	26.504	-0.046	-0.046	0.000	0.000	0.000	0.000
328	A	336	TYR	0	-0.067	-0.056	20.402	-0.016	-0.016	0.000	0.000	0.000	0.000
329	A	337	VAL	0	0.005	-0.001	25.253	-0.009	-0.009	0.000	0.000	0.000	0.000
330	A	338	ILE	0	-0.001	-0.007	27.661	-0.006	-0.006	0.000	0.000	0.000	0.000
331	A	339	GLU	-1	-0.956	-0.970	25.468	-0.116	-0.116	0.000	0.000	0.000	0.000
332	A	340	TYR	0	-0.032	-0.009	25.171	-0.006	-0.006	0.000	0.000	0.000	0.000
333	A	341	THR	0	-0.121	-0.082	27.980	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	342	LYS	1	0.954	0.978	31.113	0.068	0.068	0.000	0.000	0.000	0.000
335	A	343	LYS	1	0.915	0.979	24.283	0.139	0.139	0.000	0.000	0.000	0.000
336	A	344	PRO	0	-0.011	0.004	30.505	0.011	0.011	0.000	0.000	0.000	0.000
337	A	345	GLU	-1	-0.887	-0.971	30.399	-0.047	-0.047	0.000	0.000	0.000	0.000
338	A	346	LEU	0	-0.017	-0.012	26.177	-0.003	-0.003	0.000	0.000	0.000	0.000
339	A	347	VAL	0	-0.004	-0.009	27.401	-0.002	-0.002	0.000	0.000	0.000	0.000
340	A	348	ARG	1	0.961	0.995	30.128	0.053	0.053	0.000	0.000	0.000	0.000
341	A	349	SER	0	0.029	0.010	30.752	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	350	PRO	0	-0.035	-0.009	31.430	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	351	MET	0	-0.007	-0.007	34.675	0.006	0.006	0.000	0.000	0.000	0.000
344	A	352	VAL	0	0.010	0.004	35.225	0.001	0.001	0.000	0.000	0.000	0.000
345	A	353	PRO	0	-0.021	-0.004	38.339	0.000	0.000	0.000	0.000	0.000	0.000
346	A	354	LEU	0	0.021	0.004	35.914	0.004	0.004	0.000	0.000	0.000	0.000
347	A	355	PRO	0	0.008	0.008	36.989	-0.002	-0.002	0.000	0.000	0.000	0.000
348	A	356	MET	0	-0.001	0.003	40.041	-0.003	-0.003	0.000	0.000	0.000	0.000
349	A	357	PRO	0	-0.001	0.007	38.624	0.006	0.006	0.000	0.000	0.000	0.000
350	A	358	LYS	1	1.018	1.017	39.135	-0.099	-0.099	0.000	0.000	0.000	0.000
351	A	359	LYS	1	0.887	0.961	40.490	-0.050	-0.050	0.000	0.000	0.000	0.000
352	A	360	LEU	0	-0.066	-0.029	37.727	0.003	0.003	0.000	0.000	0.000	0.000
353	A	361	ARG	1	0.903	0.953	42.362	-0.073	-0.073	0.000	0.000	0.000	0.000
354	A	362	PHE	0	0.069	0.028	41.900	0.005	0.005	0.000	0.000	0.000	0.000
355	A	363	ASN	0	-0.097	-0.064	47.291	-0.008	-0.008	0.000	0.000	0.000	0.000
356	A	364	ILE	0	0.014	-0.001	49.531	0.003	0.003	0.000	0.000	0.000	0.000
357	A	365	THR	0	0.065	0.032	52.346	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	366	PRO	0	0.073	0.017	54.772	0.000	0.000	0.000	0.000	0.000	0.000
359	A	367	GLU	-1	-0.929	-0.959	53.750	0.078	0.078	0.000	0.000	0.000	0.000
360	A	368	ILE	0	0.025	0.015	49.300	0.001	0.001	0.000	0.000	0.000	0.000
361	A	369	LYS	1	0.830	0.905	51.921	-0.053	-0.053	0.000	0.000	0.000	0.000
362	A	370	SER	0	-0.013	-0.020	54.304	-0.002	-0.002	0.000	0.000	0.000	0.000
363	A	371	ASP	-1	-0.896	-0.955	49.931	0.080	0.080	0.000	0.000	0.000	0.000
364	A	372	ILE	0	-0.006	-0.007	49.405	0.000	0.000	0.000	0.000	0.000	0.000
365	A	373	GLU	-1	-0.856	-0.942	51.291	0.050	0.050	0.000	0.000	0.000	0.000
366	A	374	LYS	1	0.963	0.980	52.716	-0.069	-0.069	0.000	0.000	0.000	0.000
367	A	375	ALA	0	-0.023	-0.004	48.223	0.000	0.000	0.000	0.000	0.000	0.000
368	A	376	LYS	1	0.851	0.936	50.121	-0.052	-0.052	0.000	0.000	0.000	0.000
369	A	377	GLN	0	-0.009	0.001	51.923	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	378	ASN	0	0.008	-0.001	48.658	0.000	0.000	0.000	0.000	0.000	0.000
371	A	379	LEU	0	0.070	0.024	46.276	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	380	SER	0	-0.061	-0.030	49.677	-0.003	-0.003	0.000	0.000	0.000	0.000
373	A	381	ILE	0	-0.017	-0.002	52.781	-0.002	-0.002	0.000	0.000	0.000	0.000
374	A	382	MET	0	-0.044	-0.010	45.093	0.000	0.000	0.000	0.000	0.000	0.000
375	A	383	ILE	0	-0.020	-0.011	47.899	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	384	GLN	0	-0.031	-0.026	50.212	-0.002	-0.002	0.000	0.000	0.000	0.000
377	A	385	ASP	-1	-0.799	-0.894	51.764	0.044	0.044	0.000	0.000	0.000	0.000
378	A	386	LEU	0	-0.048	-0.003	45.774	0.001	0.001	0.000	0.000	0.000	0.000
379	A	387	ASP	-1	-0.844	-0.904	49.942	0.025	0.025	0.000	0.000	0.000	0.000
380	A	388	ILE	0	-0.030	-0.028	43.548	0.002	0.002	0.000	0.000	0.000	0.000
381	A	389	THR	0	-0.028	-0.015	47.289	-0.003	-0.003	0.000	0.000	0.000	0.000
382	A	390	VAL	0	-0.015	-0.018	43.546	0.002	0.002	0.000	0.000	0.000	0.000
383	A	391	MET	0	-0.009	0.013	45.033	-0.002	-0.002	0.000	0.000	0.000	0.000
384	A	392	VAL	0	-0.028	-0.018	43.201	0.000	0.000	0.000	0.000	0.000	0.000
385	A	393	PHE	0	0.024	0.017	43.664	0.000	0.000	0.000	0.000	0.000	0.000
386	A	394	HIS	0	0.048	-0.006	43.905	-0.002	-0.002	0.000	0.000	0.000	0.000
387	A	395	HIS	0	-0.084	-0.024	45.810	-0.006	-0.006	0.000	0.000	0.000	0.000
388	A	396	PHE	0	-0.004	-0.010	42.318	-0.003	-0.003	0.000	0.000	0.000	0.000
389	A	397	GLY	0	0.013	0.020	39.397	0.005	0.005	0.000	0.000	0.000	0.000
390	A	398	LYS	1	0.868	0.911	31.450	0.063	0.063	0.000	0.000	0.000	0.000
391	A	399	ASP	-1	-0.771	-0.880	37.303	-0.049	-0.049	0.000	0.000	0.000	0.000
392	A	400	PHE	0	0.030	0.016	39.057	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	401	PRO	0	0.020	0.034	38.553	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	402	LYS	1	0.931	0.965	31.932	0.072	0.072	0.000	0.000	0.000	0.000
395	A	403	SER	0	-0.100	-0.051	37.861	-0.003	-0.003	0.000	0.000	0.000	0.000
396	A	404	GLU	-1	-0.865	-0.923	40.801	-0.040	-0.040	0.000	0.000	0.000	0.000
397	A	405	LYS	1	0.861	0.917	38.051	0.066	0.066	0.000	0.000	0.000	0.000
398	A	406	LEU	0	-0.010	0.003	38.702	0.005	0.005	0.000	0.000	0.000	0.000
399	A	407	SER	0	-0.040	-0.019	34.663	-0.005	-0.005	0.000	0.000	0.000	0.000
400	A	408	PRO	0	0.078	0.013	34.369	0.004	0.004	0.000	0.000	0.000	0.000
401	A	409	ASP	-1	-0.767	-0.824	34.176	0.019	0.019	0.000	0.000	0.000	0.000
402	A	410	ALA	0	0.000	0.000	36.249	0.005	0.005	0.000	0.000	0.000	0.000
403	A	411	PHE	0	-0.017	-0.005	38.280	0.003	0.003	0.000	0.000	0.000	0.000
404	A	412	ILE	0	0.031	0.007	37.956	0.002	0.002	0.000	0.000	0.000	0.000
405	A	413	GLN	0	-0.012	0.002	38.154	0.005	0.005	0.000	0.000	0.000	0.000
406	A	414	MET	0	-0.028	-0.012	41.261	0.003	0.003	0.000	0.000	0.000	0.000
407	A	415	ALA	0	0.044	0.018	44.032	0.001	0.001	0.000	0.000	0.000	0.000
408	A	416	LEU	0	-0.020	-0.008	43.026	0.001	0.001	0.000	0.000	0.000	0.000
409	A	417	GLN	0	-0.035	-0.022	44.258	0.002	0.002	0.000	0.000	0.000	0.000
410	A	418	LEU	0	0.016	0.005	47.173	0.001	0.001	0.000	0.000	0.000	0.000
411	A	419	ALA	0	-0.028	-0.015	48.978	0.000	0.000	0.000	0.000	0.000	0.000
412	A	420	TYR	0	0.045	0.016	48.963	0.000	0.000	0.000	0.000	0.000	0.000
413	A	421	TYR	0	0.007	0.008	50.968	0.002	0.002	0.000	0.000	0.000	0.000
414	A	422	ARG	1	0.726	0.833	53.221	-0.002	-0.002	0.000	0.000	0.000	0.000
415	A	423	ILE	0	-0.089	-0.024	52.768	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	424	TYR	0	-0.035	-0.033	52.493	0.001	0.001	0.000	0.000	0.000	0.000
417	A	425	GLY	0	-0.014	0.037	55.784	0.001	0.001	0.000	0.000	0.000	0.000
418	A	426	GLN	0	-0.025	-0.053	54.363	0.002	0.002	0.000	0.000	0.000	0.000
419	A	427	ALA	0	-0.004	-0.003	49.409	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	428	CYS	0	0.006	0.013	48.351	0.002	0.002	0.000	0.000	0.000	0.000
421	A	429	ALA	0	0.056	0.044	45.194	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	430	THR	0	-0.026	-0.037	41.688	-0.002	-0.002	0.000	0.000	0.000	0.000
423	A	431	TYR	0	-0.024	-0.004	33.858	0.002	0.002	0.000	0.000	0.000	0.000
424	A	432	GLH	0	0.004	-0.009	34.890	-0.004	-0.004	0.000	0.000	0.000	0.000
425	A	433	SER	0	-0.006	0.006	32.057	0.004	0.004	0.000	0.000	0.000	0.000
426	A	434	ALA	0	0.022	0.017	30.210	-0.011	-0.011	0.000	0.000	0.000	0.000
427	A	435	SER	0	-0.018	-0.016	24.423	0.021	0.021	0.000	0.000	0.000	0.000
428	A	436	LEU	0	0.024	-0.005	25.077	-0.005	-0.005	0.000	0.000	0.000	0.000
429	A	437	ARG	1	0.862	0.926	19.618	-0.073	-0.073	0.000	0.000	0.000	0.000
430	A	438	MET	0	-0.028	0.016	19.527	0.011	0.011	0.000	0.000	0.000	0.000
431	A	439	PHE	0	-0.033	-0.015	18.927	0.019	0.019	0.000	0.000	0.000	0.000
432	A	440	HIS	0	-0.030	-0.014	16.017	-0.037	-0.037	0.000	0.000	0.000	0.000
433	A	441	LEU	0	0.015	-0.022	18.336	-0.028	-0.028	0.000	0.000	0.000	0.000
434	A	442	GLY	0	-0.043	-0.006	20.565	-0.025	-0.025	0.000	0.000	0.000	0.000
435	A	443	ARG	1	0.748	0.857	23.068	-0.203	-0.203	0.000	0.000	0.000	0.000
436	A	444	THR	0	-0.006	-0.006	25.923	-0.012	-0.012	0.000	0.000	0.000	0.000
437	A	445	ASP	-1	-0.805	-0.916	29.030	0.141	0.141	0.000	0.000	0.000	0.000
438	A	446	THR	0	-0.042	-0.034	31.678	-0.006	-0.006	0.000	0.000	0.000	0.000
439	A	447	ILE	0	-0.041	0.000	32.527	0.001	0.001	0.000	0.000	0.000	0.000
440	A	448	ARG	1	0.801	0.875	36.469	-0.077	-0.077	0.000	0.000	0.000	0.000
441	A	449	SER	0	-0.031	-0.053	40.022	-0.001	-0.001	0.000	0.000	0.000	0.000
442	A	450	ALA	0	-0.020	0.026	41.496	-0.005	-0.005	0.000	0.000	0.000	0.000
443	A	451	SER	0	0.023	-0.010	43.391	0.003	0.003	0.000	0.000	0.000	0.000
444	A	452	MET	0	0.080	0.036	45.480	-0.002	-0.002	0.000	0.000	0.000	0.000
445	A	453	ASP	-1	-0.890	-0.937	44.800	0.014	0.014	0.000	0.000	0.000	0.000
446	A	454	SER	0	0.009	0.001	45.103	-0.003	-0.003	0.000	0.000	0.000	0.000
447	A	455	LEU	0	0.013	0.016	47.070	-0.002	-0.002	0.000	0.000	0.000	0.000
448	A	456	THR	0	-0.030	-0.039	50.337	-0.002	-0.002	0.000	0.000	0.000	0.000
449	A	457	PHE	0	-0.015	-0.011	47.962	-0.002	-0.002	0.000	0.000	0.000	0.000
450	A	458	VAL	0	-0.022	-0.008	49.537	-0.002	-0.002	0.000	0.000	0.000	0.000
451	A	459	LYS	1	0.901	0.963	52.146	-0.021	-0.021	0.000	0.000	0.000	0.000
452	A	460	ALA	0	0.029	0.021	54.252	-0.001	-0.001	0.000	0.000	0.000	0.000
453	A	461	MET	0	-0.028	-0.001	51.526	-0.002	-0.002	0.000	0.000	0.000	0.000
454	A	462	ASP	-1	-0.797	-0.888	54.808	0.001	0.001	0.000	0.000	0.000	0.000
455	A	463	ASP	-1	-0.818	-0.870	58.096	0.004	0.004	0.000	0.000	0.000	0.000
456	A	464	SER	0	-0.047	-0.042	60.320	-0.001	-0.001	0.000	0.000	0.000	0.000
457	A	465	SER	0	-0.090	-0.062	62.738	-0.001	-0.001	0.000	0.000	0.000	0.000
458	A	466	VAL	0	-0.023	0.002	56.792	0.000	0.000	0.000	0.000	0.000	0.000
459	A	467	THR	0	-0.006	-0.007	58.293	-0.002	-0.002	0.000	0.000	0.000	0.000
460	A	468	GLU	-1	-0.794	-0.922	56.287	-0.011	-0.011	0.000	0.000	0.000	0.000
461	A	469	HIS	0	-0.014	-0.008	52.779	-0.001	-0.001	0.000	0.000	0.000	0.000
462	A	470	GLN	0	0.036	0.010	53.308	-0.001	-0.001	0.000	0.000	0.000	0.000
463	A	471	LYS	1	0.854	0.946	52.882	0.005	0.005	0.000	0.000	0.000	0.000
464	A	472	VAL	0	0.018	0.011	48.932	0.001	0.001	0.000	0.000	0.000	0.000
465	A	473	GLU	-1	-0.977	-0.986	48.656	-0.009	-0.009	0.000	0.000	0.000	0.000
466	A	474	LEU	0	-0.017	-0.020	48.060	0.001	0.001	0.000	0.000	0.000	0.000
467	A	475	LEU	0	0.027	0.032	45.293	0.002	0.002	0.000	0.000	0.000	0.000
468	A	476	ARG	1	0.878	0.929	41.965	0.030	0.030	0.000	0.000	0.000	0.000
469	A	477	LYS	1	0.952	0.989	43.201	-0.007	-0.007	0.000	0.000	0.000	0.000
470	A	478	ALA	0	0.033	0.020	43.416	0.003	0.003	0.000	0.000	0.000	0.000
471	A	479	VAL	0	-0.003	-0.005	39.718	0.003	0.003	0.000	0.000	0.000	0.000
472	A	480	GLN	0	-0.044	-0.039	38.912	0.003	0.003	0.000	0.000	0.000	0.000
473	A	481	ALA	0	0.018	0.023	38.403	0.002	0.002	0.000	0.000	0.000	0.000
474	A	482	HIS	0	0.012	0.000	37.042	0.004	0.004	0.000	0.000	0.000	0.000
475	A	483	ARG	1	0.943	0.976	31.721	0.027	0.027	0.000	0.000	0.000	0.000
476	A	484	GLY	0	-0.011	-0.004	34.033	0.002	0.002	0.000	0.000	0.000	0.000
477	A	485	TYR	0	-0.005	-0.014	34.233	0.009	0.009	0.000	0.000	0.000	0.000
478	A	486	THR	0	0.026	0.012	31.278	0.010	0.010	0.000	0.000	0.000	0.000
479	A	487	ASP	-1	-0.937	-0.977	29.755	0.012	0.012	0.000	0.000	0.000	0.000
480	A	488	ARG	1	0.896	0.948	29.238	-0.045	-0.045	0.000	0.000	0.000	0.000
481	A	489	ALA	0	0.030	0.025	30.265	0.014	0.014	0.000	0.000	0.000	0.000
482	A	490	ILE	0	-0.033	-0.018	25.371	0.014	0.014	0.000	0.000	0.000	0.000
483	A	491	ARG	1	0.871	0.939	25.147	-0.026	-0.026	0.000	0.000	0.000	0.000
484	A	492	GLY	0	0.009	0.002	26.650	0.014	0.014	0.000	0.000	0.000	0.000
485	A	493	GLU	-1	-0.983	-0.995	27.864	0.090	0.090	0.000	0.000	0.000	0.000
486	A	494	ALA	0	-0.036	0.005	31.156	-0.010	-0.010	0.000	0.000	0.000	0.000
487	A	495	PHE	0	0.084	0.025	33.577	0.008	0.008	0.000	0.000	0.000	0.000
488	A	496	ASP	-1	-0.777	-0.872	35.902	0.096	0.096	0.000	0.000	0.000	0.000
489	A	497	ARG	1	0.875	0.942	30.436	-0.159	-0.159	0.000	0.000	0.000	0.000
490	A	498	HIS	0	0.007	0.056	33.529	0.005	0.005	0.000	0.000	0.000	0.000
491	A	499	LEU	0	0.038	0.013	34.310	0.005	0.005	0.000	0.000	0.000	0.000
492	A	500	LEU	0	-0.002	0.013	34.488	0.002	0.002	0.000	0.000	0.000	0.000
493	A	501	GLY	0	0.012	-0.014	34.161	0.005	0.005	0.000	0.000	0.000	0.000
494	A	502	LEU	0	0.008	0.007	34.984	0.005	0.005	0.000	0.000	0.000	0.000
495	A	503	LYS	1	0.990	1.010	37.865	-0.120	-0.120	0.000	0.000	0.000	0.000
496	A	504	LEU	0	-0.070	-0.045	34.664	0.000	0.000	0.000	0.000	0.000	0.000
497	A	505	GLN	0	-0.048	-0.035	34.842	0.015	0.015	0.000	0.000	0.000	0.000
498	A	506	ALA	0	0.032	0.006	37.425	0.001	0.001	0.000	0.000	0.000	0.000
499	A	507	ILE	0	-0.046	-0.016	39.975	-0.002	-0.002	0.000	0.000	0.000	0.000
500	A	508	GLU	-1	-0.984	-0.995	34.902	0.229	0.229	0.000	0.000	0.000	0.000
501	A	509	ASP	-1	-0.885	-0.942	38.744	0.177	0.177	0.000	0.000	0.000	0.000
502	A	510	LEU	0	-0.081	-0.036	41.133	-0.007	-0.007	0.000	0.000	0.000	0.000
503	A	511	VAL	0	-0.040	0.003	43.391	-0.007	-0.007	0.000	0.000	0.000	0.000
504	A	512	SER	0	0.013	-0.001	45.500	0.002	0.002	0.000	0.000	0.000	0.000
505	A	513	THR	0	-0.046	-0.038	45.429	0.005	0.005	0.000	0.000	0.000	0.000
506	A	514	PRO	0	0.007	0.009	43.524	-0.004	-0.004	0.000	0.000	0.000	0.000
507	A	515	ASP	-1	-0.772	-0.907	46.873	0.082	0.082	0.000	0.000	0.000	0.000
508	A	516	ILE	0	-0.011	0.000	43.285	-0.002	-0.002	0.000	0.000	0.000	0.000
509	A	517	PHE	0	-0.075	-0.052	40.829	0.000	0.000	0.000	0.000	0.000	0.000
510	A	518	MET	0	-0.082	-0.034	46.269	0.001	0.001	0.000	0.000	0.000	0.000
511	A	519	ASP	-1	-0.774	-0.857	49.427	0.063	0.063	0.000	0.000	0.000	0.000
512	A	520	THR	0	0.042	0.019	50.145	0.003	0.003	0.000	0.000	0.000	0.000
513	A	521	SER	0	0.008	-0.013	49.395	-0.001	-0.001	0.000	0.000	0.000	0.000
514	A	522	TYR	0	-0.025	-0.005	40.599	0.004	0.004	0.000	0.000	0.000	0.000
515	A	523	ALA	0	-0.023	-0.015	46.293	0.002	0.002	0.000	0.000	0.000	0.000
516	A	524	ILE	0	0.024	0.015	48.002	0.000	0.000	0.000	0.000	0.000	0.000
517	A	525	ALA	0	-0.026	-0.010	44.416	-0.001	-0.001	0.000	0.000	0.000	0.000
518	A	526	MET	0	-0.061	-0.026	39.631	0.001	0.001	0.000	0.000	0.000	0.000
519	A	527	HIS	0	-0.057	-0.012	44.099	0.006	0.006	0.000	0.000	0.000	0.000
520	A	528	PHE	0	-0.042	-0.043	40.325	-0.003	-0.003	0.000	0.000	0.000	0.000
521	A	529	HIS	0	0.036	0.026	44.825	0.000	0.000	0.000	0.000	0.000	0.000
522	A	530	LEU	0	-0.008	0.006	44.146	-0.003	-0.003	0.000	0.000	0.000	0.000
523	A	531	SER	0	0.020	0.017	39.738	0.003	0.003	0.000	0.000	0.000	0.000
524	A	532	THR	0	-0.028	-0.037	39.135	-0.004	-0.004	0.000	0.000	0.000	0.000
525	A	533	SER	0	0.006	-0.022	33.421	0.005	0.005	0.000	0.000	0.000	0.000
526	A	534	GLN	0	0.029	0.036	31.881	-0.014	-0.014	0.000	0.000	0.000	0.000
527	A	535	VAL	0	-0.041	-0.042	30.713	0.006	0.006	0.000	0.000	0.000	0.000
528	A	536	PRO	0	-0.041	-0.027	29.399	-0.004	-0.004	0.000	0.000	0.000	0.000
529	A	537	ALA	0	-0.013	0.003	29.427	0.004	0.004	0.000	0.000	0.000	0.000
530	A	538	LYS	1	0.920	0.951	24.010	0.120	0.120	0.000	0.000	0.000	0.000
531	A	539	THR	0	-0.045	-0.044	30.477	-0.005	-0.005	0.000	0.000	0.000	0.000
532	A	540	ASP	-1	-0.847	-0.886	32.871	-0.022	-0.022	0.000	0.000	0.000	0.000
533	A	541	CYS	0	-0.050	-0.021	33.050	0.004	0.004	0.000	0.000	0.000	0.000
534	A	542	VAL	0	0.019	0.006	36.521	-0.003	-0.003	0.000	0.000	0.000	0.000
535	A	543	MET	0	-0.002	0.021	31.429	0.005	0.005	0.000	0.000	0.000	0.000
536	A	544	PHE	0	0.017	0.002	36.696	-0.003	-0.003	0.000	0.000	0.000	0.000
537	A	545	PHE	0	-0.014	-0.022	36.980	0.006	0.006	0.000	0.000	0.000	0.000
538	A	546	GLY	0	0.034	0.045	40.129	-0.005	-0.005	0.000	0.000	0.000	0.000
539	A	547	PRO	0	-0.014	0.016	42.216	0.004	0.004	0.000	0.000	0.000	0.000
540	A	548	VAL	0	-0.008	-0.009	40.429	0.003	0.003	0.000	0.000	0.000	0.000
541	A	549	VAL	0	-0.009	0.012	43.669	0.004	0.004	0.000	0.000	0.000	0.000
542	A	550	PRO	0	-0.018	-0.026	47.286	-0.002	-0.002	0.000	0.000	0.000	0.000
543	A	551	ASP	-1	-0.745	-0.877	50.549	0.048	0.048	0.000	0.000	0.000	0.000
544	A	552	GLY	0	0.030	0.012	47.756	-0.002	-0.002	0.000	0.000	0.000	0.000
545	A	553	TYR	0	-0.057	-0.048	46.534	-0.002	-0.002	0.000	0.000	0.000	0.000
546	A	554	GLY	0	-0.007	0.004	42.666	0.004	0.004	0.000	0.000	0.000	0.000
547	A	555	VAL	0	-0.043	-0.020	41.480	-0.005	-0.005	0.000	0.000	0.000	0.000
548	A	556	CYS	0	-0.072	-0.022	36.185	0.003	0.003	0.000	0.000	0.000	0.000
549	A	557	TYR	0	-0.006	-0.036	36.540	-0.003	-0.003	0.000	0.000	0.000	0.000
550	A	558	ASN	0	0.030	0.019	33.854	0.000	0.000	0.000	0.000	0.000	0.000
551	A	559	PRO	0	-0.021	-0.017	33.990	-0.004	-0.004	0.000	0.000	0.000	0.000
552	A	560	MET	0	-0.020	0.016	34.287	-0.006	-0.006	0.000	0.000	0.000	0.000
553	A	561	GLU	-1	-0.951	-1.005	34.995	-0.073	-0.073	0.000	0.000	0.000	0.000
554	A	562	ALA	0	0.037	0.007	36.730	0.001	0.001	0.000	0.000	0.000	0.000
555	A	563	HIS	0	-0.038	-0.006	39.008	0.000	0.000	0.000	0.000	0.000	0.000
556	A	564	ILE	0	-0.017	-0.004	38.737	-0.002	-0.002	0.000	0.000	0.000	0.000
557	A	565	ASN	0	-0.073	-0.033	37.824	0.002	0.002	0.000	0.000	0.000	0.000
558	A	566	PHE	0	0.043	0.004	39.590	0.003	0.003	0.000	0.000	0.000	0.000
559	A	567	SER	0	-0.017	-0.004	41.017	0.001	0.001	0.000	0.000	0.000	0.000
560	A	568	LEU	0	0.005	-0.006	42.786	0.002	0.002	0.000	0.000	0.000	0.000
561	A	569	SER	0	-0.019	-0.034	43.644	-0.001	-0.001	0.000	0.000	0.000	0.000
562	A	570	ALA	0	0.054	0.010	46.454	0.001	0.001	0.000	0.000	0.000	0.000
563	A	571	TYR	0	-0.032	-0.020	45.393	0.002	0.002	0.000	0.000	0.000	0.000
564	A	572	ASN	0	0.002	-0.015	51.381	-0.003	-0.003	0.000	0.000	0.000	0.000
565	A	573	SER	0	-0.120	-0.051	53.646	-0.001	-0.001	0.000	0.000	0.000	0.000
566	A	574	CYS	0	-0.087	0.004	53.941	0.000	0.000	0.000	0.000	0.000	0.000
567	A	575	ALA	0	0.032	-0.002	55.945	-0.001	-0.001	0.000	0.000	0.000	0.000
568	A	576	GLU	-1	-0.872	-0.936	56.437	0.033	0.033	0.000	0.000	0.000	0.000
569	A	577	THR	0	-0.059	-0.004	51.802	-0.001	-0.001	0.000	0.000	0.000	0.000
570	A	578	ASN	0	0.042	0.004	53.353	-0.002	-0.002	0.000	0.000	0.000	0.000
571	A	579	ALA	0	0.017	0.009	49.041	-0.002	-0.002	0.000	0.000	0.000	0.000
572	A	580	ALA	0	0.011	0.000	50.498	-0.002	-0.002	0.000	0.000	0.000	0.000
573	A	581	ARG	1	0.962	0.988	52.528	-0.018	-0.018	0.000	0.000	0.000	0.000
574	A	582	LEU	0	0.025	0.016	47.664	-0.002	-0.002	0.000	0.000	0.000	0.000
575	A	583	ALA	0	-0.006	-0.008	48.600	-0.002	-0.002	0.000	0.000	0.000	0.000
576	A	584	HIS	0	0.038	0.019	49.596	-0.003	-0.003	0.000	0.000	0.000	0.000
577	A	585	TYR	0	-0.016	-0.022	52.422	-0.002	-0.002	0.000	0.000	0.000	0.000
578	A	586	LEU	0	-0.010	0.000	44.358	-0.001	-0.001	0.000	0.000	0.000	0.000
579	A	587	GLU	-1	-0.884	-0.947	48.339	-0.010	-0.010	0.000	0.000	0.000	0.000
580	A	588	LYS	1	0.891	0.935	49.436	0.002	0.002	0.000	0.000	0.000	0.000
581	A	589	ALA	0	-0.009	0.009	48.921	-0.002	-0.002	0.000	0.000	0.000	0.000
582	A	590	LEU	0	-0.008	-0.008	43.751	-0.002	-0.002	0.000	0.000	0.000	0.000
583	A	591	LEU	0	-0.047	-0.026	47.527	-0.004	-0.004	0.000	0.000	0.000	0.000
584	A	592	ASP	-1	-0.764	-0.881	50.188	-0.008	-0.008	0.000	0.000	0.000	0.000
585	A	593	MET	0	-0.041	-0.009	44.884	0.000	0.000	0.000	0.000	0.000	0.000
586	A	594	ARG	1	0.912	0.969	46.705	0.027	0.027	0.000	0.000	0.000	0.000
587	A	595	ALA	0	-0.026	-0.014	48.432	-0.003	-0.003	0.000	0.000	0.000	0.000
588	A	596	LEU	0	-0.001	0.003	51.019	-0.001	-0.001	0.000	0.000	0.000	0.000
589	A	597	LEU	0	-0.043	-0.031	45.327	-0.001	-0.001	0.000	0.000	0.000	0.000
590	A	598	GLN	0	-0.012	-0.006	47.859	0.000	0.000	0.000	0.000	0.000	0.000
591	A	599	SER	0	-0.071	-0.015	50.456	-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:9:HIS)