FMO DATABASE

FMODB ID: 76M6K

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

Total energy (hartree)

FMO2-HF: Electronic energy	-13570387.827558
FMO2-HF: Nuclear repulsion	13334018.142477
FMO2-HF: Total energy	-236369.685081
FMO2-MP2: Total energy	-237054.920233

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.
-0.472	1.71	-0.032	-1.084	-1.066	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 : -0.030 / q_NPA : -0.026

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	0.025	0.016	3.801	-1.215	0.967	-0.032	-1.084	-1.066	0.001
4	A	12	ASP	-1	-0.916	-0.953	6.874	0.949	0.949	0.000	0.000	0.000	0.000
5	A	13	PRO	0	-0.031	-0.010	9.275	-0.101	-0.101	0.000	0.000	0.000	0.000
6	A	14	LEU	0	0.010	0.015	11.560	-0.121	-0.121	0.000	0.000	0.000	0.000
7	A	15	PRO	0	-0.007	0.006	14.886	0.047	0.047	0.000	0.000	0.000	0.000
8	A	16	ARG	1	0.953	0.964	17.981	-0.489	-0.489	0.000	0.000	0.000	0.000
9	A	17	LEU	0	-0.027	-0.005	20.411	-0.032	-0.032	0.000	0.000	0.000	0.000
10	A	18	PRO	0	0.015	0.018	23.716	0.014	0.014	0.000	0.000	0.000	0.000
11	A	19	VAL	0	-0.009	0.003	26.179	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	20	PRO	0	0.022	0.017	29.693	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	21	PRO	0	0.026	0.001	31.976	0.003	0.003	0.000	0.000	0.000	0.000
14	A	22	LEU	0	0.023	0.015	34.846	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	23	GLN	0	0.065	0.021	37.949	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	24	GLN	0	-0.033	-0.001	33.606	0.001	0.001	0.000	0.000	0.000	0.000
17	A	25	SER	0	0.007	-0.024	35.696	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	26	LEU	0	0.001	0.004	38.104	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	27	ASP	-1	-0.819	-0.892	41.491	0.041	0.041	0.000	0.000	0.000	0.000
20	A	28	HIS	0	-0.026	-0.027	36.643	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	29	TYR	0	0.004	0.004	41.076	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	30	LEU	0	0.058	0.021	42.581	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	31	LYS	1	0.800	0.894	43.212	-0.044	-0.044	0.000	0.000	0.000	0.000
24	A	32	ALA	0	-0.028	-0.018	42.273	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	33	LEU	0	0.024	0.017	44.422	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	34	GLN	0	-0.041	-0.009	47.550	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	35	PRO	0	-0.016	-0.016	47.515	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	36	ILE	0	-0.072	-0.030	46.715	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	37	VAL	0	-0.001	0.010	50.234	0.002	0.002	0.000	0.000	0.000	0.000
30	A	38	SER	0	-0.028	-0.045	52.953	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	39	GLU	-1	-0.933	-0.985	55.408	0.029	0.029	0.000	0.000	0.000	0.000
32	A	40	GLU	-1	-0.933	-0.976	56.886	0.037	0.037	0.000	0.000	0.000	0.000
33	A	41	GLU	-1	-0.823	-0.877	54.112	0.047	0.047	0.000	0.000	0.000	0.000
34	A	42	TRP	0	-0.040	-0.027	49.083	0.002	0.002	0.000	0.000	0.000	0.000
35	A	43	ALA	0	-0.024	-0.014	52.831	0.002	0.002	0.000	0.000	0.000	0.000
36	A	44	HIS	0	0.001	0.014	54.118	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	45	THR	0	0.012	-0.018	48.739	0.002	0.002	0.000	0.000	0.000	0.000
38	A	46	LYS	1	0.811	0.887	49.290	-0.045	-0.045	0.000	0.000	0.000	0.000
39	A	47	GLN	0	-0.060	-0.028	50.819	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	48	LEU	0	0.029	0.018	50.196	0.003	0.003	0.000	0.000	0.000	0.000
41	A	49	VAL	0	-0.037	-0.032	45.427	0.005	0.005	0.000	0.000	0.000	0.000
42	A	50	ASP	-1	-0.844	-0.907	47.054	0.057	0.057	0.000	0.000	0.000	0.000
43	A	51	GLU	-1	-0.894	-0.933	48.990	0.063	0.063	0.000	0.000	0.000	0.000
44	A	52	PHE	0	-0.054	-0.029	41.599	0.006	0.006	0.000	0.000	0.000	0.000
45	A	53	GLN	0	-0.056	-0.054	43.740	0.009	0.009	0.000	0.000	0.000	0.000
46	A	54	ALA	0	0.010	0.034	45.122	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	55	SER	0	-0.024	-0.019	45.571	0.004	0.004	0.000	0.000	0.000	0.000
48	A	56	GLY	0	-0.028	-0.018	45.136	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	57	GLY	0	0.012	0.018	45.976	0.001	0.001	0.000	0.000	0.000	0.000
50	A	58	VAL	0	-0.010	-0.029	44.059	0.006	0.006	0.000	0.000	0.000	0.000
51	A	59	GLY	0	0.055	0.032	42.048	0.008	0.008	0.000	0.000	0.000	0.000
52	A	60	GLU	-1	-0.834	-0.929	40.106	0.099	0.099	0.000	0.000	0.000	0.000
53	A	61	ARG	1	0.837	0.913	39.234	-0.120	-0.120	0.000	0.000	0.000	0.000
54	A	62	LEU	0	-0.045	-0.015	38.693	0.011	0.011	0.000	0.000	0.000	0.000
55	A	63	GLN	0	0.008	-0.007	33.850	0.009	0.009	0.000	0.000	0.000	0.000
56	A	64	LYN	0	0.016	0.034	33.154	0.021	0.021	0.000	0.000	0.000	0.000
57	A	65	GLY	0	-0.007	-0.010	33.918	0.016	0.016	0.000	0.000	0.000	0.000
58	A	66	LEU	0	0.022	0.011	31.920	0.019	0.019	0.000	0.000	0.000	0.000
59	A	67	GLU	-1	-0.868	-0.930	29.900	0.175	0.175	0.000	0.000	0.000	0.000
60	A	68	ARG	1	0.890	0.945	28.957	-0.169	-0.169	0.000	0.000	0.000	0.000
61	A	69	ARG	1	0.821	0.907	28.673	-0.228	-0.228	0.000	0.000	0.000	0.000
62	A	70	ALA	0	0.024	0.021	25.797	0.030	0.030	0.000	0.000	0.000	0.000
63	A	71	ARG	1	0.860	0.913	24.315	-0.199	-0.199	0.000	0.000	0.000	0.000
64	A	72	LYS	1	0.885	0.946	24.417	-0.254	-0.254	0.000	0.000	0.000	0.000
65	A	73	THR	0	-0.007	-0.004	23.871	0.013	0.013	0.000	0.000	0.000	0.000
66	A	74	GLU	-1	-0.861	-0.917	17.873	0.703	0.703	0.000	0.000	0.000	0.000
67	A	75	ASN	0	0.006	-0.024	20.720	-0.033	-0.033	0.000	0.000	0.000	0.000
68	A	76	TRP	0	-0.010	-0.012	23.318	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	77	LEU	0	0.026	0.020	26.698	-0.015	-0.015	0.000	0.000	0.000	0.000
70	A	78	SER	0	-0.025	-0.011	24.494	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	79	GLU	-1	-0.861	-0.931	26.605	0.308	0.308	0.000	0.000	0.000	0.000
72	A	80	TRP	0	-0.009	-0.019	28.672	-0.015	-0.015	0.000	0.000	0.000	0.000
73	A	81	TRP	0	0.045	0.044	29.171	-0.014	-0.014	0.000	0.000	0.000	0.000
74	A	82	LEU	0	0.044	0.030	27.275	-0.013	-0.013	0.000	0.000	0.000	0.000
75	A	83	LYS	1	0.909	0.953	30.574	-0.203	-0.203	0.000	0.000	0.000	0.000
76	A	84	THR	0	-0.040	-0.060	33.540	-0.013	-0.013	0.000	0.000	0.000	0.000
77	A	85	ALA	0	0.010	0.031	33.323	-0.011	-0.011	0.000	0.000	0.000	0.000
78	A	86	TYR	0	0.030	0.011	30.347	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	87	LEU	0	-0.057	-0.014	31.095	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	88	GLN	0	-0.018	-0.034	35.202	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	89	TYR	0	0.036	0.042	37.955	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	90	ARG	1	0.811	0.857	39.822	-0.135	-0.135	0.000	0.000	0.000	0.000
83	A	91	GLN	0	0.044	0.035	42.511	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	92	PRO	0	0.000	-0.005	41.934	0.006	0.006	0.000	0.000	0.000	0.000
85	A	93	VAL	0	0.021	0.005	37.070	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	94	VAL	0	0.001	0.009	39.596	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	95	ILE	0	0.019	0.028	41.281	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	96	TYR	0	-0.011	-0.014	41.705	0.000	0.000	0.000	0.000	0.000	0.000
89	A	97	SER	0	-0.017	-0.003	35.833	0.006	0.006	0.000	0.000	0.000	0.000
90	A	98	SER	0	-0.035	-0.034	35.433	0.005	0.005	0.000	0.000	0.000	0.000
91	A	99	PRO	0	0.034	0.032	33.587	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	100	GLY	0	0.004	0.002	35.484	0.005	0.005	0.000	0.000	0.000	0.000
93	A	101	VAL	0	-0.030	-0.023	33.041	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	102	MET	0	0.002	0.008	36.449	0.002	0.002	0.000	0.000	0.000	0.000
95	A	103	LEU	0	-0.010	-0.009	33.808	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	104	PRO	0	0.014	0.004	37.247	0.001	0.001	0.000	0.000	0.000	0.000
97	A	105	LYS	1	0.858	0.933	40.110	-0.011	-0.011	0.000	0.000	0.000	0.000
98	A	106	GLN	0	-0.040	-0.030	38.235	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	107	ASP	-1	-0.917	-0.963	41.971	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	108	PHE	0	-0.032	0.013	40.486	0.000	0.000	0.000	0.000	0.000	0.000
101	A	109	VAL	0	0.020	-0.001	44.910	0.002	0.002	0.000	0.000	0.000	0.000
102	A	110	ASP	-1	-0.868	-0.917	47.298	0.013	0.013	0.000	0.000	0.000	0.000
103	A	111	LEU	0	0.038	0.006	45.279	0.001	0.001	0.000	0.000	0.000	0.000
104	A	112	GLN	0	0.020	0.025	43.444	0.002	0.002	0.000	0.000	0.000	0.000
105	A	113	GLY	0	0.040	-0.006	42.822	0.001	0.001	0.000	0.000	0.000	0.000
106	A	114	GLN	0	0.017	0.017	41.547	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	115	LEU	0	-0.011	-0.026	40.245	0.004	0.004	0.000	0.000	0.000	0.000
108	A	116	ARG	1	0.873	0.948	38.586	-0.015	-0.015	0.000	0.000	0.000	0.000
109	A	117	PHE	0	0.038	0.024	35.868	0.001	0.001	0.000	0.000	0.000	0.000
110	A	118	ALA	0	0.015	0.002	35.523	0.003	0.003	0.000	0.000	0.000	0.000
111	A	119	ALA	0	-0.018	-0.013	34.453	0.007	0.007	0.000	0.000	0.000	0.000
112	A	120	LYS	1	0.868	0.953	30.585	0.010	0.010	0.000	0.000	0.000	0.000
113	A	121	LEU	0	0.009	0.007	30.889	0.001	0.001	0.000	0.000	0.000	0.000
114	A	122	ILE	0	-0.042	-0.031	29.835	0.008	0.008	0.000	0.000	0.000	0.000
115	A	123	GLU	-1	-0.859	-0.941	27.982	0.063	0.063	0.000	0.000	0.000	0.000
116	A	124	GLY	0	0.021	0.006	26.587	0.001	0.001	0.000	0.000	0.000	0.000
117	A	125	VAL	0	-0.051	-0.024	25.100	0.004	0.004	0.000	0.000	0.000	0.000
118	A	126	LEU	0	-0.040	-0.020	23.887	0.021	0.021	0.000	0.000	0.000	0.000
119	A	127	ASP	-1	-0.864	-0.908	22.356	0.025	0.025	0.000	0.000	0.000	0.000
120	A	128	PHE	0	0.016	-0.002	20.272	0.005	0.005	0.000	0.000	0.000	0.000
121	A	129	LYS	1	0.796	0.856	19.211	-0.244	-0.244	0.000	0.000	0.000	0.000
122	A	130	VAL	0	0.006	0.024	16.463	0.044	0.044	0.000	0.000	0.000	0.000
123	A	131	MET	0	0.004	0.010	14.792	0.022	0.022	0.000	0.000	0.000	0.000
124	A	132	ILE	0	-0.038	-0.013	14.283	0.063	0.063	0.000	0.000	0.000	0.000
125	A	133	ASP	-1	-0.857	-0.912	15.275	0.386	0.386	0.000	0.000	0.000	0.000
126	A	134	ASN	0	-0.065	-0.032	12.029	0.083	0.083	0.000	0.000	0.000	0.000
127	A	135	GLU	-1	-0.871	-0.909	10.222	1.138	1.138	0.000	0.000	0.000	0.000
128	A	136	THR	0	-0.038	-0.024	9.329	0.022	0.022	0.000	0.000	0.000	0.000
129	A	137	LEU	0	-0.031	-0.002	11.290	-0.115	-0.115	0.000	0.000	0.000	0.000
130	A	138	PRO	0	-0.006	-0.003	12.609	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	139	VAL	0	0.006	-0.006	11.103	0.057	0.057	0.000	0.000	0.000	0.000
132	A	140	GLU	-1	-0.771	-0.865	13.857	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	141	TYR	0	-0.010	-0.023	11.325	0.026	0.026	0.000	0.000	0.000	0.000
134	A	142	LEU	0	0.011	0.006	18.096	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	143	GLY	0	-0.005	-0.004	21.132	0.007	0.007	0.000	0.000	0.000	0.000
136	A	144	GLY	0	-0.013	-0.010	18.699	0.000	0.000	0.000	0.000	0.000	0.000
137	A	145	LYS	1	0.940	0.969	17.103	-0.049	-0.049	0.000	0.000	0.000	0.000
138	A	146	PRO	0	0.042	0.029	13.274	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	147	LEU	0	-0.041	-0.018	15.534	0.041	0.041	0.000	0.000	0.000	0.000
140	A	148	CYM	-1	-0.814	-0.884	15.998	0.409	0.409	0.000	0.000	0.000	0.000
141	A	149	MET	0	-0.001	0.017	14.741	-0.059	-0.059	0.000	0.000	0.000	0.000
142	A	150	ASN	0	0.018	-0.022	16.933	0.027	0.027	0.000	0.000	0.000	0.000
143	A	151	GLN	0	0.034	0.001	18.021	-0.018	-0.018	0.000	0.000	0.000	0.000
144	A	152	TYR	0	0.032	-0.007	18.381	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	153	TYR	0	-0.025	0.006	12.944	-0.009	-0.009	0.000	0.000	0.000	0.000
146	A	154	GLN	0	-0.041	-0.017	19.061	0.005	0.005	0.000	0.000	0.000	0.000
147	A	155	ILE	0	-0.011	0.016	22.578	-0.019	-0.019	0.000	0.000	0.000	0.000
148	A	156	LEU	0	0.015	0.010	22.163	-0.015	-0.015	0.000	0.000	0.000	0.000
149	A	157	SER	0	-0.031	-0.019	24.026	0.019	0.019	0.000	0.000	0.000	0.000
150	A	158	SER	0	0.001	0.005	25.401	0.014	0.014	0.000	0.000	0.000	0.000
151	A	159	CYS	0	-0.094	-0.037	27.330	-0.027	-0.027	0.000	0.000	0.000	0.000
152	A	160	ARG	1	0.823	0.912	30.856	-0.143	-0.143	0.000	0.000	0.000	0.000
153	A	161	VAL	0	-0.008	-0.012	32.899	-0.008	-0.008	0.000	0.000	0.000	0.000
154	A	162	PRO	0	-0.003	0.009	35.385	0.003	0.003	0.000	0.000	0.000	0.000
155	A	163	GLY	0	0.052	0.026	38.764	0.005	0.005	0.000	0.000	0.000	0.000
156	A	164	PRO	0	-0.046	-0.029	39.856	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	165	LYS	1	0.921	0.961	41.280	-0.150	-0.150	0.000	0.000	0.000	0.000
158	A	166	GLN	0	0.051	0.026	35.055	-0.010	-0.010	0.000	0.000	0.000	0.000
159	A	167	ASP	-1	-0.748	-0.842	35.834	0.153	0.153	0.000	0.000	0.000	0.000
160	A	168	THR	0	-0.026	-0.016	32.138	0.012	0.012	0.000	0.000	0.000	0.000
161	A	169	VAL	0	0.053	0.014	27.815	-0.013	-0.013	0.000	0.000	0.000	0.000
162	A	170	SER	0	-0.045	-0.003	28.093	0.020	0.020	0.000	0.000	0.000	0.000
163	A	171	ASN	0	0.049	0.033	21.517	-0.020	-0.020	0.000	0.000	0.000	0.000
164	A	172	PHE	0	-0.037	-0.040	24.413	0.022	0.022	0.000	0.000	0.000	0.000
165	A	173	SER	0	0.038	-0.010	20.328	0.020	0.020	0.000	0.000	0.000	0.000
166	A	174	LYS	1	0.893	0.943	14.286	-0.845	-0.845	0.000	0.000	0.000	0.000
167	A	175	THR	0	-0.077	-0.030	19.763	0.020	0.020	0.000	0.000	0.000	0.000
168	A	176	LYS	1	0.964	0.967	21.541	-0.379	-0.379	0.000	0.000	0.000	0.000
169	A	177	LYS	1	0.939	0.959	22.548	-0.260	-0.260	0.000	0.000	0.000	0.000
170	A	178	PRO	0	0.025	0.041	20.859	-0.027	-0.027	0.000	0.000	0.000	0.000
171	A	179	PRO	0	-0.036	-0.020	24.105	-0.017	-0.017	0.000	0.000	0.000	0.000
172	A	180	THR	0	0.013	0.012	25.678	0.012	0.012	0.000	0.000	0.000	0.000
173	A	181	HIS	0	-0.014	-0.010	27.570	-0.011	-0.011	0.000	0.000	0.000	0.000
174	A	182	ILE	0	0.016	0.013	29.743	0.011	0.011	0.000	0.000	0.000	0.000
175	A	183	THR	0	-0.019	0.014	31.856	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	184	VAL	0	0.004	0.007	35.158	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	185	VAL	0	-0.016	-0.011	37.821	0.001	0.001	0.000	0.000	0.000	0.000
178	A	186	HIS	1	0.880	0.940	40.951	-0.057	-0.057	0.000	0.000	0.000	0.000
179	A	187	ASN	0	0.007	0.008	44.154	0.000	0.000	0.000	0.000	0.000	0.000
180	A	188	TYR	0	-0.068	-0.057	45.293	0.001	0.001	0.000	0.000	0.000	0.000
181	A	189	GLN	0	-0.095	-0.030	45.084	0.004	0.004	0.000	0.000	0.000	0.000
182	A	190	PHE	0	0.062	0.027	39.109	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	191	PHE	0	-0.009	-0.016	39.715	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	192	GLU	-1	-0.786	-0.855	34.886	0.142	0.142	0.000	0.000	0.000	0.000
185	A	193	LEU	0	-0.017	-0.030	34.032	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	194	ASP	-1	-0.842	-0.915	31.321	0.156	0.156	0.000	0.000	0.000	0.000
187	A	195	VAL	0	-0.042	-0.032	28.118	-0.011	-0.011	0.000	0.000	0.000	0.000
188	A	196	TYR	0	0.032	0.023	22.660	0.004	0.004	0.000	0.000	0.000	0.000
189	A	197	HIS	1	0.850	0.935	28.410	-0.086	-0.086	0.000	0.000	0.000	0.000
190	A	198	SER	0	0.019	-0.002	28.490	0.009	0.009	0.000	0.000	0.000	0.000
191	A	199	ASP	-1	-0.892	-0.921	26.926	0.125	0.125	0.000	0.000	0.000	0.000
192	A	200	GLY	0	0.003	0.002	24.092	0.011	0.011	0.000	0.000	0.000	0.000
193	A	201	THR	0	-0.046	-0.035	23.938	0.000	0.000	0.000	0.000	0.000	0.000
194	A	202	PRO	0	0.037	0.013	24.258	0.005	0.005	0.000	0.000	0.000	0.000
195	A	203	LEU	0	-0.084	-0.031	27.059	-0.009	-0.009	0.000	0.000	0.000	0.000
196	A	204	THR	0	0.038	0.017	29.431	0.001	0.001	0.000	0.000	0.000	0.000
197	A	205	ALA	0	0.054	0.013	31.243	0.004	0.004	0.000	0.000	0.000	0.000
198	A	206	ASP	-1	-0.854	-0.911	33.507	0.029	0.029	0.000	0.000	0.000	0.000
199	A	207	GLN	0	0.028	0.001	33.007	0.009	0.009	0.000	0.000	0.000	0.000
200	A	208	ILE	0	0.020	0.009	30.724	0.004	0.004	0.000	0.000	0.000	0.000
201	A	209	PHE	0	-0.024	-0.016	35.359	0.002	0.002	0.000	0.000	0.000	0.000
202	A	210	VAL	0	0.026	0.016	38.539	0.001	0.001	0.000	0.000	0.000	0.000
203	A	211	GLN	0	-0.003	-0.003	36.414	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	212	LEU	0	0.019	0.001	36.786	0.003	0.003	0.000	0.000	0.000	0.000
205	A	213	GLU	-1	-0.880	-0.932	40.170	0.033	0.033	0.000	0.000	0.000	0.000
206	A	214	LYS	1	0.793	0.897	40.766	-0.062	-0.062	0.000	0.000	0.000	0.000
207	A	215	ILE	0	0.003	0.009	38.626	0.001	0.001	0.000	0.000	0.000	0.000
208	A	216	TRP	0	0.032	0.027	43.052	0.002	0.002	0.000	0.000	0.000	0.000
209	A	217	ASN	0	0.024	-0.009	45.302	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	218	SER	0	-0.056	-0.015	45.663	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	219	SER	0	-0.079	-0.064	45.532	0.004	0.004	0.000	0.000	0.000	0.000
212	A	220	LEU	0	0.051	0.046	48.023	0.000	0.000	0.000	0.000	0.000	0.000
213	A	221	GLN	0	-0.047	-0.019	50.983	0.000	0.000	0.000	0.000	0.000	0.000
214	A	222	THR	0	0.081	0.031	51.237	0.003	0.003	0.000	0.000	0.000	0.000
215	A	223	ASN	0	-0.047	-0.021	53.199	0.001	0.001	0.000	0.000	0.000	0.000
216	A	224	LYS	1	0.944	0.979	50.257	-0.060	-0.060	0.000	0.000	0.000	0.000
217	A	225	GLU	-1	-0.792	-0.890	51.025	0.064	0.064	0.000	0.000	0.000	0.000
218	A	226	PRO	0	0.026	0.032	47.937	0.003	0.003	0.000	0.000	0.000	0.000
219	A	227	VAL	0	0.005	-0.014	44.824	0.002	0.002	0.000	0.000	0.000	0.000
220	A	228	GLY	0	0.049	0.024	42.868	0.004	0.004	0.000	0.000	0.000	0.000
221	A	229	ILE	0	0.011	0.020	43.220	0.003	0.003	0.000	0.000	0.000	0.000
222	A	230	LEU	0	-0.034	-0.001	44.840	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	231	THR	0	-0.056	-0.029	39.736	0.001	0.001	0.000	0.000	0.000	0.000
224	A	232	SER	0	-0.037	-0.031	41.483	0.002	0.002	0.000	0.000	0.000	0.000
225	A	233	ASN	0	0.019	0.019	43.773	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	234	HIS	0	0.078	0.039	44.076	0.007	0.007	0.000	0.000	0.000	0.000
227	A	235	ARG	1	0.831	0.890	37.641	-0.137	-0.137	0.000	0.000	0.000	0.000
228	A	236	ASN	0	-0.008	0.003	43.067	0.005	0.005	0.000	0.000	0.000	0.000
229	A	237	SER	0	-0.002	0.004	45.711	0.000	0.000	0.000	0.000	0.000	0.000
230	A	238	TRP	0	-0.033	-0.039	39.626	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	239	ALA	0	0.024	0.023	42.587	0.002	0.002	0.000	0.000	0.000	0.000
232	A	240	LYS	1	0.840	0.916	43.665	-0.092	-0.092	0.000	0.000	0.000	0.000
233	A	241	ALA	0	0.004	-0.010	46.688	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	242	TYR	0	-0.037	-0.029	37.330	0.000	0.000	0.000	0.000	0.000	0.000
235	A	243	ASN	0	-0.033	-0.021	44.005	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	244	THR	0	0.013	0.002	45.144	0.000	0.000	0.000	0.000	0.000	0.000
237	A	245	LEU	0	-0.001	0.008	43.447	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	246	ILE	0	-0.007	-0.006	40.732	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	247	LYS	1	0.892	0.966	44.244	-0.094	-0.094	0.000	0.000	0.000	0.000
240	A	248	ASP	-1	-0.799	-0.894	47.105	0.102	0.102	0.000	0.000	0.000	0.000
241	A	249	LYS	1	0.879	0.930	42.624	-0.121	-0.121	0.000	0.000	0.000	0.000
242	A	250	VAL	0	-0.011	-0.011	43.576	0.005	0.005	0.000	0.000	0.000	0.000
243	A	251	ASN	0	0.048	0.037	43.479	0.001	0.001	0.000	0.000	0.000	0.000
244	A	252	ARG	1	0.863	0.931	40.335	-0.129	-0.129	0.000	0.000	0.000	0.000
245	A	253	ASP	-1	-0.872	-0.930	39.250	0.150	0.150	0.000	0.000	0.000	0.000
246	A	254	SER	0	-0.002	-0.015	38.527	0.006	0.006	0.000	0.000	0.000	0.000
247	A	255	VAL	0	0.025	0.013	38.010	0.003	0.003	0.000	0.000	0.000	0.000
248	A	256	ARG	1	0.840	0.919	35.291	-0.160	-0.160	0.000	0.000	0.000	0.000
249	A	257	SER	0	-0.013	-0.035	34.025	0.012	0.012	0.000	0.000	0.000	0.000
250	A	258	ILE	0	0.061	0.028	33.698	0.005	0.005	0.000	0.000	0.000	0.000
251	A	259	GLN	0	0.016	0.017	32.884	0.002	0.002	0.000	0.000	0.000	0.000
252	A	260	LYS	1	0.920	0.949	29.723	-0.225	-0.225	0.000	0.000	0.000	0.000
253	A	261	SER	0	-0.030	0.014	28.831	0.014	0.014	0.000	0.000	0.000	0.000
254	A	262	ILE	0	0.062	0.032	24.941	0.006	0.006	0.000	0.000	0.000	0.000
255	A	263	PHE	0	0.035	0.016	27.472	0.005	0.005	0.000	0.000	0.000	0.000
256	A	264	THR	0	-0.024	-0.023	30.072	0.000	0.000	0.000	0.000	0.000	0.000
257	A	265	VAL	0	0.011	0.017	33.508	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	266	CYS	0	-0.057	-0.029	35.764	0.003	0.003	0.000	0.000	0.000	0.000
259	A	267	LEU	0	0.004	-0.001	39.275	-0.005	-0.005	0.000	0.000	0.000	0.000
260	A	268	ASP	-1	-0.714	-0.815	42.017	0.062	0.062	0.000	0.000	0.000	0.000
261	A	269	ALA	0	0.026	0.025	44.504	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	270	THR	0	0.009	0.013	47.704	0.001	0.001	0.000	0.000	0.000	0.000
263	A	271	MET	0	-0.018	-0.002	48.000	0.002	0.002	0.000	0.000	0.000	0.000
264	A	272	PRO	0	0.003	0.002	50.604	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	273	ARG	1	0.967	0.977	53.975	-0.022	-0.022	0.000	0.000	0.000	0.000
266	A	274	VAL	0	-0.001	-0.007	52.731	0.000	0.000	0.000	0.000	0.000	0.000
267	A	275	SER	0	0.001	-0.002	53.941	0.001	0.001	0.000	0.000	0.000	0.000
268	A	276	GLU	-1	-0.939	-0.968	56.025	0.013	0.013	0.000	0.000	0.000	0.000
269	A	277	ASP	-1	-0.847	-0.911	53.574	0.009	0.009	0.000	0.000	0.000	0.000
270	A	278	VAL	0	-0.064	-0.032	52.237	0.001	0.001	0.000	0.000	0.000	0.000
271	A	279	TYR	0	-0.014	-0.021	47.275	0.002	0.002	0.000	0.000	0.000	0.000
272	A	280	ARG	1	0.998	0.981	44.660	-0.004	-0.004	0.000	0.000	0.000	0.000
273	A	281	SER	0	0.046	0.020	45.972	0.002	0.002	0.000	0.000	0.000	0.000
274	A	282	HIS	0	0.054	0.031	47.416	0.006	0.006	0.000	0.000	0.000	0.000
275	A	283	VAL	0	-0.024	-0.006	43.223	0.004	0.004	0.000	0.000	0.000	0.000
276	A	284	ALA	0	0.034	0.017	42.725	0.004	0.004	0.000	0.000	0.000	0.000
277	A	285	GLY	0	0.038	0.023	43.081	0.005	0.005	0.000	0.000	0.000	0.000
278	A	286	GLN	0	-0.045	-0.042	43.819	0.002	0.002	0.000	0.000	0.000	0.000
279	A	287	MET	0	-0.101	-0.022	38.053	0.005	0.005	0.000	0.000	0.000	0.000
280	A	288	LEU	0	-0.020	0.011	39.790	0.006	0.006	0.000	0.000	0.000	0.000
281	A	289	HIS	0	0.069	0.022	41.255	0.008	0.008	0.000	0.000	0.000	0.000
282	A	290	GLY	0	-0.010	0.013	43.764	0.002	0.002	0.000	0.000	0.000	0.000
283	A	291	GLY	0	0.012	-0.014	45.027	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	292	GLY	0	0.065	0.026	48.405	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	293	SER	0	-0.003	-0.016	49.757	0.000	0.000	0.000	0.000	0.000	0.000
286	A	294	ARG	1	0.884	0.945	51.333	-0.046	-0.046	0.000	0.000	0.000	0.000
287	A	295	LEU	0	-0.019	-0.012	49.652	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	296	ASN	0	0.046	0.048	45.496	0.003	0.003	0.000	0.000	0.000	0.000
289	A	297	SER	0	0.002	-0.015	44.766	0.002	0.002	0.000	0.000	0.000	0.000
290	A	298	GLY	0	-0.019	-0.013	44.635	0.005	0.005	0.000	0.000	0.000	0.000
291	A	299	ASN	0	-0.092	-0.037	43.312	0.005	0.005	0.000	0.000	0.000	0.000
292	A	300	ARG	1	0.840	0.878	39.732	-0.072	-0.072	0.000	0.000	0.000	0.000
293	A	301	TRP	0	0.048	-0.016	35.957	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	302	PHE	0	0.048	0.036	36.578	0.007	0.007	0.000	0.000	0.000	0.000
295	A	303	ASP	-1	-0.777	-0.854	35.325	0.147	0.147	0.000	0.000	0.000	0.000
296	A	304	LYS	1	0.750	0.855	30.109	-0.168	-0.168	0.000	0.000	0.000	0.000
297	A	305	THR	0	-0.027	-0.020	27.297	-0.013	-0.013	0.000	0.000	0.000	0.000
298	A	306	LEU	0	0.038	0.024	27.134	-0.008	-0.008	0.000	0.000	0.000	0.000
299	A	307	GLN	0	0.035	0.021	30.663	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	308	PHE	0	0.071	0.024	28.995	-0.005	-0.005	0.000	0.000	0.000	0.000
301	A	309	ILE	0	-0.044	-0.028	34.538	0.002	0.002	0.000	0.000	0.000	0.000
302	A	310	VAL	0	0.017	0.002	37.377	-0.005	-0.005	0.000	0.000	0.000	0.000
303	A	311	ALA	0	0.007	-0.003	40.101	0.003	0.003	0.000	0.000	0.000	0.000
304	A	312	GLU	-1	-0.883	-0.968	43.913	0.035	0.035	0.000	0.000	0.000	0.000
305	A	313	ASP	-1	-0.795	-0.860	46.419	0.025	0.025	0.000	0.000	0.000	0.000
306	A	314	GLY	0	0.034	0.016	43.596	-0.004	-0.004	0.000	0.000	0.000	0.000
307	A	315	SER	0	-0.033	-0.012	42.510	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	316	CYS	0	-0.058	-0.032	37.897	0.004	0.004	0.000	0.000	0.000	0.000
309	A	317	GLY	0	0.046	0.006	36.484	-0.004	-0.004	0.000	0.000	0.000	0.000
310	A	318	LEU	0	-0.055	-0.025	31.032	0.004	0.004	0.000	0.000	0.000	0.000
311	A	319	VAL	0	0.013	0.015	34.905	-0.003	-0.003	0.000	0.000	0.000	0.000
312	A	320	TYR	0	-0.073	-0.050	29.551	0.000	0.000	0.000	0.000	0.000	0.000
313	A	321	GLU	-1	-0.810	-0.893	31.618	0.161	0.161	0.000	0.000	0.000	0.000
314	A	322	HIS	0	-0.013	-0.005	30.691	0.001	0.001	0.000	0.000	0.000	0.000
315	A	323	ALA	0	0.003	-0.017	30.200	0.008	0.008	0.000	0.000	0.000	0.000
316	A	324	ALA	0	-0.029	0.005	25.978	0.019	0.019	0.000	0.000	0.000	0.000
317	A	325	ALA	0	-0.012	-0.008	25.036	0.019	0.019	0.000	0.000	0.000	0.000
318	A	326	GLU	-1	-0.794	-0.869	26.354	0.142	0.142	0.000	0.000	0.000	0.000
319	A	327	GLY	0	0.093	0.031	27.885	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	328	PRO	0	0.022	-0.008	26.230	-0.003	-0.003	0.000	0.000	0.000	0.000
321	A	329	PRO	0	-0.001	0.002	22.943	-0.009	-0.009	0.000	0.000	0.000	0.000
322	A	330	ILE	0	0.020	0.019	24.686	-0.003	-0.003	0.000	0.000	0.000	0.000
323	A	331	VAL	0	0.022	0.000	27.269	-0.005	-0.005	0.000	0.000	0.000	0.000
324	A	332	THR	0	-0.005	0.025	22.304	-0.016	-0.016	0.000	0.000	0.000	0.000
325	A	333	LEU	0	-0.024	-0.005	23.390	-0.011	-0.011	0.000	0.000	0.000	0.000
326	A	334	LEU	0	-0.010	-0.009	24.925	-0.008	-0.008	0.000	0.000	0.000	0.000
327	A	335	ASP	-1	-0.726	-0.835	26.543	-0.012	-0.012	0.000	0.000	0.000	0.000
328	A	336	TYR	0	-0.090	-0.055	20.518	-0.017	-0.017	0.000	0.000	0.000	0.000
329	A	337	VAL	0	0.014	0.003	25.233	-0.008	-0.008	0.000	0.000	0.000	0.000
330	A	338	ILE	0	0.014	-0.001	27.666	-0.007	-0.007	0.000	0.000	0.000	0.000
331	A	339	GLU	-1	-0.870	-0.926	25.438	-0.072	-0.072	0.000	0.000	0.000	0.000
332	A	340	TYR	0	-0.009	-0.003	25.225	-0.012	-0.012	0.000	0.000	0.000	0.000
333	A	341	THR	0	-0.105	-0.072	27.965	-0.003	-0.003	0.000	0.000	0.000	0.000
334	A	342	LYS	1	0.950	0.981	31.109	0.025	0.025	0.000	0.000	0.000	0.000
335	A	343	LYS	1	0.902	0.980	24.506	0.056	0.056	0.000	0.000	0.000	0.000
336	A	344	PRO	0	0.021	0.015	30.477	0.011	0.011	0.000	0.000	0.000	0.000
337	A	345	GLU	-1	-0.852	-0.934	30.392	0.003	0.003	0.000	0.000	0.000	0.000
338	A	346	LEU	0	-0.002	-0.006	26.185	-0.005	-0.005	0.000	0.000	0.000	0.000
339	A	347	VAL	0	-0.010	-0.012	27.368	-0.003	-0.003	0.000	0.000	0.000	0.000
340	A	348	ARG	1	0.897	0.958	30.132	0.010	0.010	0.000	0.000	0.000	0.000
341	A	349	SER	0	-0.003	0.000	30.656	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	350	PRO	0	0.020	0.004	31.497	-0.004	-0.004	0.000	0.000	0.000	0.000
343	A	351	MET	0	-0.013	-0.007	34.674	0.005	0.005	0.000	0.000	0.000	0.000
344	A	352	VAL	0	0.016	0.006	35.119	0.000	0.000	0.000	0.000	0.000	0.000
345	A	353	PRO	0	-0.012	-0.004	38.341	0.000	0.000	0.000	0.000	0.000	0.000
346	A	354	LEU	0	0.029	0.015	35.960	0.006	0.006	0.000	0.000	0.000	0.000
347	A	355	PRO	0	0.024	0.011	37.005	-0.004	-0.004	0.000	0.000	0.000	0.000
348	A	356	MET	0	-0.002	0.002	40.048	-0.003	-0.003	0.000	0.000	0.000	0.000
349	A	357	PRO	0	-0.009	0.003	38.717	0.005	0.005	0.000	0.000	0.000	0.000
350	A	358	LYS	1	0.865	0.937	37.744	-0.135	-0.135	0.000	0.000	0.000	0.000
351	A	359	LYS	1	0.835	0.917	40.501	-0.066	-0.066	0.000	0.000	0.000	0.000
352	A	360	LEU	0	-0.065	-0.027	37.695	0.002	0.002	0.000	0.000	0.000	0.000
353	A	361	ARG	1	0.892	0.942	42.374	-0.089	-0.089	0.000	0.000	0.000	0.000
354	A	362	PHE	0	0.070	0.027	41.826	0.005	0.005	0.000	0.000	0.000	0.000
355	A	363	ASN	0	-0.068	-0.034	47.305	-0.008	-0.008	0.000	0.000	0.000	0.000
356	A	364	ILE	0	0.013	-0.001	49.437	0.003	0.003	0.000	0.000	0.000	0.000
357	A	365	THR	0	0.068	0.034	52.360	-0.003	-0.003	0.000	0.000	0.000	0.000
358	A	366	PRO	0	0.097	0.028	54.787	0.000	0.000	0.000	0.000	0.000	0.000
359	A	367	GLU	-1	-0.858	-0.917	53.533	0.089	0.089	0.000	0.000	0.000	0.000
360	A	368	ILE	0	0.013	0.003	49.400	0.001	0.001	0.000	0.000	0.000	0.000
361	A	369	LYS	1	0.837	0.901	51.937	-0.063	-0.063	0.000	0.000	0.000	0.000
362	A	370	SER	0	-0.007	-0.024	54.319	-0.002	-0.002	0.000	0.000	0.000	0.000
363	A	371	ASP	-1	-0.820	-0.901	49.997	0.088	0.088	0.000	0.000	0.000	0.000
364	A	372	ILE	0	0.027	0.011	49.251	0.000	0.000	0.000	0.000	0.000	0.000
365	A	373	GLU	-1	-0.821	-0.893	51.306	0.060	0.060	0.000	0.000	0.000	0.000
366	A	374	LYS	1	0.889	0.942	52.635	-0.079	-0.079	0.000	0.000	0.000	0.000
367	A	375	ALA	0	-0.024	-0.009	48.215	0.000	0.000	0.000	0.000	0.000	0.000
368	A	376	LYS	1	0.834	0.910	50.136	-0.063	-0.063	0.000	0.000	0.000	0.000
369	A	377	GLN	0	-0.008	0.011	51.938	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	378	ASN	0	0.004	0.000	48.674	0.001	0.001	0.000	0.000	0.000	0.000
371	A	379	LEU	0	0.070	0.023	46.304	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	380	SER	0	-0.041	-0.035	49.692	-0.002	-0.002	0.000	0.000	0.000	0.000
373	A	381	ILE	0	-0.004	0.003	52.795	-0.002	-0.002	0.000	0.000	0.000	0.000
374	A	382	MET	0	-0.035	-0.008	45.307	0.000	0.000	0.000	0.000	0.000	0.000
375	A	383	ILE	0	-0.029	-0.017	47.714	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	384	GLN	0	-0.049	-0.029	50.226	-0.002	-0.002	0.000	0.000	0.000	0.000
377	A	385	ASP	-1	-0.784	-0.865	51.781	0.050	0.050	0.000	0.000	0.000	0.000
378	A	386	LEU	0	-0.056	-0.011	45.624	0.001	0.001	0.000	0.000	0.000	0.000
379	A	387	ASP	-1	-0.845	-0.904	49.955	0.033	0.033	0.000	0.000	0.000	0.000
380	A	388	ILE	0	-0.036	-0.032	43.454	0.002	0.002	0.000	0.000	0.000	0.000
381	A	389	THR	0	-0.003	-0.004	47.295	-0.003	-0.003	0.000	0.000	0.000	0.000
382	A	390	VAL	0	-0.026	-0.021	43.461	0.002	0.002	0.000	0.000	0.000	0.000
383	A	391	MET	0	-0.017	0.014	45.069	-0.002	-0.002	0.000	0.000	0.000	0.000
384	A	392	VAL	0	-0.029	-0.021	43.149	0.000	0.000	0.000	0.000	0.000	0.000
385	A	393	PHE	0	0.014	0.013	43.718	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	394	HIS	0	0.049	-0.003	43.939	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	395	HIS	0	-0.085	-0.037	45.844	-0.006	-0.006	0.000	0.000	0.000	0.000
388	A	396	PHE	0	-0.008	-0.012	42.417	-0.003	-0.003	0.000	0.000	0.000	0.000
389	A	397	GLY	0	0.003	0.010	39.429	0.005	0.005	0.000	0.000	0.000	0.000
390	A	398	LYS	1	0.802	0.870	31.859	0.035	0.035	0.000	0.000	0.000	0.000
391	A	399	ASP	-1	-0.802	-0.898	37.330	-0.039	-0.039	0.000	0.000	0.000	0.000
392	A	400	PHE	0	0.034	0.020	39.084	-0.003	-0.003	0.000	0.000	0.000	0.000
393	A	401	PRO	0	0.038	0.037	38.621	-0.002	-0.002	0.000	0.000	0.000	0.000
394	A	402	LYS	1	0.841	0.906	32.809	0.060	0.060	0.000	0.000	0.000	0.000
395	A	403	SER	0	-0.113	-0.057	37.881	-0.004	-0.004	0.000	0.000	0.000	0.000
396	A	404	GLU	-1	-0.811	-0.902	40.820	-0.035	-0.035	0.000	0.000	0.000	0.000
397	A	405	LYS	1	0.883	0.939	38.070	0.066	0.066	0.000	0.000	0.000	0.000
398	A	406	LEU	0	0.002	0.014	38.720	0.003	0.003	0.000	0.000	0.000	0.000
399	A	407	SER	0	-0.027	-0.019	34.266	-0.004	-0.004	0.000	0.000	0.000	0.000
400	A	408	PRO	0	0.071	0.020	34.380	0.004	0.004	0.000	0.000	0.000	0.000
401	A	409	ASP	-1	-0.772	-0.840	34.217	0.025	0.025	0.000	0.000	0.000	0.000
402	A	410	ALA	0	0.008	0.005	36.272	0.004	0.004	0.000	0.000	0.000	0.000
403	A	411	PHE	0	0.001	0.001	38.298	0.002	0.002	0.000	0.000	0.000	0.000
404	A	412	ILE	0	0.026	0.005	37.921	0.002	0.002	0.000	0.000	0.000	0.000
405	A	413	GLN	0	-0.007	0.001	38.182	0.004	0.004	0.000	0.000	0.000	0.000
406	A	414	MET	0	-0.026	-0.008	41.283	0.003	0.003	0.000	0.000	0.000	0.000
407	A	415	ALA	0	0.037	0.016	44.050	0.001	0.001	0.000	0.000	0.000	0.000
408	A	416	LEU	0	-0.012	-0.007	43.110	0.001	0.001	0.000	0.000	0.000	0.000
409	A	417	GLN	0	-0.030	-0.019	44.558	0.002	0.002	0.000	0.000	0.000	0.000
410	A	418	LEU	0	0.019	0.004	47.194	0.001	0.001	0.000	0.000	0.000	0.000
411	A	419	ALA	0	-0.028	-0.014	48.976	0.000	0.000	0.000	0.000	0.000	0.000
412	A	420	TYR	0	0.039	0.013	49.020	0.000	0.000	0.000	0.000	0.000	0.000
413	A	421	TYR	0	0.013	0.004	50.992	0.001	0.001	0.000	0.000	0.000	0.000
414	A	422	ARG	1	0.704	0.803	53.241	-0.006	-0.006	0.000	0.000	0.000	0.000
415	A	423	ILE	0	-0.086	-0.025	52.840	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	424	TYR	0	-0.034	-0.026	52.548	0.001	0.001	0.000	0.000	0.000	0.000
417	A	425	GLY	0	-0.014	0.028	55.761	0.000	0.000	0.000	0.000	0.000	0.000
418	A	426	GLN	0	-0.050	-0.056	54.339	0.001	0.001	0.000	0.000	0.000	0.000
419	A	427	ALA	0	0.008	0.000	49.442	0.000	0.000	0.000	0.000	0.000	0.000
420	A	428	CYS	0	0.027	0.019	47.194	0.001	0.001	0.000	0.000	0.000	0.000
421	A	429	ALA	0	0.046	0.039	45.238	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	430	THR	0	-0.040	-0.040	41.790	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	431	TYR	0	-0.013	0.004	33.816	0.002	0.002	0.000	0.000	0.000	0.000
424	A	432	GLH	0	-0.016	-0.025	35.139	-0.004	-0.004	0.000	0.000	0.000	0.000
425	A	433	SER	0	0.001	0.013	32.058	0.003	0.003	0.000	0.000	0.000	0.000
426	A	434	ALA	0	0.020	0.021	30.489	-0.010	-0.010	0.000	0.000	0.000	0.000
427	A	435	SER	0	-0.002	-0.011	24.611	0.021	0.021	0.000	0.000	0.000	0.000
428	A	436	LEU	0	0.011	-0.007	25.137	-0.007	-0.007	0.000	0.000	0.000	0.000
429	A	437	ARG	1	0.840	0.891	19.640	-0.105	-0.105	0.000	0.000	0.000	0.000
430	A	438	MET	0	-0.010	0.020	19.527	0.010	0.010	0.000	0.000	0.000	0.000
431	A	439	PHE	0	-0.046	-0.019	18.940	0.012	0.012	0.000	0.000	0.000	0.000
432	A	440	HIS	0	-0.023	-0.014	15.660	-0.035	-0.035	0.000	0.000	0.000	0.000
433	A	441	LEU	0	0.012	-0.011	18.296	-0.029	-0.029	0.000	0.000	0.000	0.000
434	A	442	GLY	0	-0.028	0.004	20.565	-0.025	-0.025	0.000	0.000	0.000	0.000
435	A	443	ARG	1	0.730	0.824	23.068	-0.211	-0.211	0.000	0.000	0.000	0.000
436	A	444	THR	0	0.007	0.002	25.923	-0.012	-0.012	0.000	0.000	0.000	0.000
437	A	445	ASP	-1	-0.823	-0.929	29.030	0.134	0.134	0.000	0.000	0.000	0.000
438	A	446	THR	0	-0.044	-0.032	31.678	-0.006	-0.006	0.000	0.000	0.000	0.000
439	A	447	ILE	0	-0.045	-0.001	32.521	-0.001	-0.001	0.000	0.000	0.000	0.000
440	A	448	ARG	1	0.797	0.868	36.469	-0.074	-0.074	0.000	0.000	0.000	0.000
441	A	449	SER	0	-0.016	-0.044	40.022	-0.002	-0.002	0.000	0.000	0.000	0.000
442	A	450	ALA	0	-0.005	0.031	41.512	-0.005	-0.005	0.000	0.000	0.000	0.000
443	A	451	SER	0	0.018	-0.009	43.374	0.002	0.002	0.000	0.000	0.000	0.000
444	A	452	MET	0	0.078	0.038	45.491	-0.001	-0.001	0.000	0.000	0.000	0.000
445	A	453	ASP	-1	-0.825	-0.890	45.089	0.008	0.008	0.000	0.000	0.000	0.000
446	A	454	SER	0	-0.005	-0.004	45.065	-0.002	-0.002	0.000	0.000	0.000	0.000
447	A	455	LEU	0	0.007	0.012	47.083	-0.002	-0.002	0.000	0.000	0.000	0.000
448	A	456	THR	0	-0.027	-0.038	50.346	-0.001	-0.001	0.000	0.000	0.000	0.000
449	A	457	PHE	0	-0.016	-0.011	47.798	-0.002	-0.002	0.000	0.000	0.000	0.000
450	A	458	VAL	0	-0.020	-0.010	49.537	-0.002	-0.002	0.000	0.000	0.000	0.000
451	A	459	LYS	1	0.903	0.968	52.162	-0.020	-0.020	0.000	0.000	0.000	0.000
452	A	460	ALA	0	0.020	0.014	54.205	-0.001	-0.001	0.000	0.000	0.000	0.000
453	A	461	MET	0	-0.035	-0.010	52.012	-0.002	-0.002	0.000	0.000	0.000	0.000
454	A	462	ASP	-1	-0.809	-0.874	54.825	0.004	0.004	0.000	0.000	0.000	0.000
455	A	463	ASP	-1	-0.809	-0.865	58.114	0.004	0.004	0.000	0.000	0.000	0.000
456	A	464	SER	0	-0.022	-0.032	60.334	-0.001	-0.001	0.000	0.000	0.000	0.000
457	A	465	SER	0	-0.130	-0.081	62.739	-0.001	-0.001	0.000	0.000	0.000	0.000
458	A	466	VAL	0	-0.019	0.003	56.848	-0.001	-0.001	0.000	0.000	0.000	0.000
459	A	467	THR	0	0.004	-0.003	58.420	-0.001	-0.001	0.000	0.000	0.000	0.000
460	A	468	GLU	-1	-0.768	-0.899	56.315	-0.008	-0.008	0.000	0.000	0.000	0.000
461	A	469	HIS	0	-0.039	-0.015	52.687	-0.002	-0.002	0.000	0.000	0.000	0.000
462	A	470	GLN	0	0.031	0.004	53.317	-0.001	-0.001	0.000	0.000	0.000	0.000
463	A	471	LYS	1	0.855	0.938	52.892	0.005	0.005	0.000	0.000	0.000	0.000
464	A	472	VAL	0	0.015	0.007	49.005	0.001	0.001	0.000	0.000	0.000	0.000
465	A	473	GLU	-1	-0.944	-0.966	48.667	-0.013	-0.013	0.000	0.000	0.000	0.000
466	A	474	LEU	0	-0.005	-0.013	48.068	0.001	0.001	0.000	0.000	0.000	0.000
467	A	475	LEU	0	0.017	0.026	45.325	0.002	0.002	0.000	0.000	0.000	0.000
468	A	476	ARG	1	0.830	0.892	41.946	0.031	0.031	0.000	0.000	0.000	0.000
469	A	477	LYS	1	0.867	0.930	43.211	-0.005	-0.005	0.000	0.000	0.000	0.000
470	A	478	ALA	0	0.024	0.014	43.424	0.003	0.003	0.000	0.000	0.000	0.000
471	A	479	VAL	0	-0.001	-0.006	39.860	0.003	0.003	0.000	0.000	0.000	0.000
472	A	480	GLN	0	-0.030	-0.031	38.917	0.002	0.002	0.000	0.000	0.000	0.000
473	A	481	ALA	0	0.015	0.019	38.411	0.001	0.001	0.000	0.000	0.000	0.000
474	A	482	HIS	0	0.020	0.003	36.967	0.003	0.003	0.000	0.000	0.000	0.000
475	A	483	ARG	1	0.832	0.901	29.760	0.027	0.027	0.000	0.000	0.000	0.000
476	A	484	GLY	0	0.000	0.001	34.042	0.001	0.001	0.000	0.000	0.000	0.000
477	A	485	TYR	0	-0.003	-0.014	34.239	0.007	0.007	0.000	0.000	0.000	0.000
478	A	486	THR	0	0.024	0.003	31.380	0.010	0.010	0.000	0.000	0.000	0.000
479	A	487	ASP	-1	-0.868	-0.919	29.760	0.001	0.001	0.000	0.000	0.000	0.000
480	A	488	ARG	1	0.892	0.957	29.243	-0.039	-0.039	0.000	0.000	0.000	0.000
481	A	489	ALA	0	0.031	0.024	30.280	0.012	0.012	0.000	0.000	0.000	0.000
482	A	490	ILE	0	-0.034	-0.020	25.461	0.014	0.014	0.000	0.000	0.000	0.000
483	A	491	ARG	1	0.858	0.945	25.592	-0.003	-0.003	0.000	0.000	0.000	0.000
484	A	492	GLY	0	0.008	-0.001	26.666	0.010	0.010	0.000	0.000	0.000	0.000
485	A	493	GLU	-1	-0.952	-0.990	27.876	0.061	0.061	0.000	0.000	0.000	0.000
486	A	494	ALA	0	-0.026	0.008	31.169	-0.009	-0.009	0.000	0.000	0.000	0.000
487	A	495	PHE	0	0.082	0.025	33.588	0.007	0.007	0.000	0.000	0.000	0.000
488	A	496	ASP	-1	-0.773	-0.861	35.912	0.091	0.091	0.000	0.000	0.000	0.000
489	A	497	ARG	1	0.894	0.961	30.054	-0.159	-0.159	0.000	0.000	0.000	0.000
490	A	498	HIS	0	0.027	0.032	33.399	0.004	0.004	0.000	0.000	0.000	0.000
491	A	499	LEU	0	0.039	0.017	34.315	0.005	0.005	0.000	0.000	0.000	0.000
492	A	500	LEU	0	-0.004	0.009	34.567	0.002	0.002	0.000	0.000	0.000	0.000
493	A	501	GLY	0	0.008	-0.014	34.167	0.005	0.005	0.000	0.000	0.000	0.000
494	A	502	LEU	0	0.014	0.009	34.985	0.004	0.004	0.000	0.000	0.000	0.000
495	A	503	LYS	1	0.968	1.002	37.867	-0.114	-0.114	0.000	0.000	0.000	0.000
496	A	504	LEU	0	-0.058	-0.038	34.885	0.000	0.000	0.000	0.000	0.000	0.000
497	A	505	GLN	0	-0.062	-0.039	34.527	0.014	0.014	0.000	0.000	0.000	0.000
498	A	506	ALA	0	0.030	0.008	37.423	0.001	0.001	0.000	0.000	0.000	0.000
499	A	507	ILE	0	-0.037	-0.016	40.101	-0.002	-0.002	0.000	0.000	0.000	0.000
500	A	508	GLU	-1	-0.907	-0.942	34.604	0.217	0.217	0.000	0.000	0.000	0.000
501	A	509	ASP	-1	-0.860	-0.915	38.745	0.159	0.159	0.000	0.000	0.000	0.000
502	A	510	LEU	0	-0.073	-0.032	41.127	-0.007	-0.007	0.000	0.000	0.000	0.000
503	A	511	VAL	0	-0.032	0.001	43.464	-0.007	-0.007	0.000	0.000	0.000	0.000
504	A	512	SER	0	0.016	0.008	45.497	0.002	0.002	0.000	0.000	0.000	0.000
505	A	513	THR	0	-0.047	-0.044	45.394	0.004	0.004	0.000	0.000	0.000	0.000
506	A	514	PRO	0	0.006	0.007	43.592	-0.004	-0.004	0.000	0.000	0.000	0.000
507	A	515	ASP	-1	-0.801	-0.909	46.874	0.078	0.078	0.000	0.000	0.000	0.000
508	A	516	ILE	0	0.000	0.007	43.235	-0.002	-0.002	0.000	0.000	0.000	0.000
509	A	517	PHE	0	-0.062	-0.055	40.977	0.001	0.001	0.000	0.000	0.000	0.000
510	A	518	MET	0	-0.073	-0.031	46.272	0.002	0.002	0.000	0.000	0.000	0.000
511	A	519	ASP	-1	-0.780	-0.867	49.438	0.058	0.058	0.000	0.000	0.000	0.000
512	A	520	THR	0	0.042	0.015	50.149	0.003	0.003	0.000	0.000	0.000	0.000
513	A	521	SER	0	0.026	0.004	49.503	-0.001	-0.001	0.000	0.000	0.000	0.000
514	A	522	TYR	0	-0.024	-0.004	40.688	0.004	0.004	0.000	0.000	0.000	0.000
515	A	523	ALA	0	-0.020	-0.013	46.299	0.002	0.002	0.000	0.000	0.000	0.000
516	A	524	ILE	0	0.026	0.017	48.002	0.001	0.001	0.000	0.000	0.000	0.000
517	A	525	ALA	0	-0.023	-0.008	44.392	-0.001	-0.001	0.000	0.000	0.000	0.000
518	A	526	MET	0	-0.065	-0.030	39.605	0.001	0.001	0.000	0.000	0.000	0.000
519	A	527	HIS	0	-0.049	-0.009	44.099	0.007	0.007	0.000	0.000	0.000	0.000
520	A	528	PHE	0	-0.041	-0.045	40.370	-0.004	-0.004	0.000	0.000	0.000	0.000
521	A	529	HIS	0	0.048	0.026	44.825	0.000	0.000	0.000	0.000	0.000	0.000
522	A	530	LEU	0	-0.017	0.002	44.239	-0.003	-0.003	0.000	0.000	0.000	0.000
523	A	531	SER	0	0.013	0.018	39.791	0.003	0.003	0.000	0.000	0.000	0.000
524	A	532	THR	0	-0.014	-0.029	39.246	-0.004	-0.004	0.000	0.000	0.000	0.000
525	A	533	SER	0	0.010	-0.021	33.453	0.006	0.006	0.000	0.000	0.000	0.000
526	A	534	GLN	0	0.018	0.038	32.234	-0.012	-0.012	0.000	0.000	0.000	0.000
527	A	535	VAL	0	-0.027	-0.039	30.709	0.006	0.006	0.000	0.000	0.000	0.000
528	A	536	PRO	0	-0.033	-0.021	29.455	-0.004	-0.004	0.000	0.000	0.000	0.000
529	A	537	ALA	0	-0.017	-0.004	29.467	0.006	0.006	0.000	0.000	0.000	0.000
530	A	538	LYS	1	0.836	0.895	23.944	0.060	0.060	0.000	0.000	0.000	0.000
531	A	539	THR	0	-0.058	-0.063	30.518	-0.006	-0.006	0.000	0.000	0.000	0.000
532	A	540	ASP	-1	-0.857	-0.893	32.844	-0.003	-0.003	0.000	0.000	0.000	0.000
533	A	541	CYS	0	-0.072	-0.035	33.651	0.005	0.005	0.000	0.000	0.000	0.000
534	A	542	VAL	0	0.035	0.012	36.494	-0.004	-0.004	0.000	0.000	0.000	0.000
535	A	543	MET	0	-0.009	0.019	31.376	0.006	0.006	0.000	0.000	0.000	0.000
536	A	544	PHE	0	0.033	0.001	36.707	-0.004	-0.004	0.000	0.000	0.000	0.000
537	A	545	PHE	0	-0.018	-0.013	36.635	0.007	0.007	0.000	0.000	0.000	0.000
538	A	546	GLY	0	0.043	0.049	40.142	-0.006	-0.006	0.000	0.000	0.000	0.000
539	A	547	PRO	0	-0.017	0.015	42.230	0.004	0.004	0.000	0.000	0.000	0.000
540	A	548	VAL	0	-0.013	-0.009	40.392	0.004	0.004	0.000	0.000	0.000	0.000
541	A	549	VAL	0	0.001	0.015	43.669	0.004	0.004	0.000	0.000	0.000	0.000
542	A	550	PRO	0	-0.012	-0.022	47.286	-0.002	-0.002	0.000	0.000	0.000	0.000
543	A	551	ASP	-1	-0.760	-0.879	50.564	0.052	0.052	0.000	0.000	0.000	0.000
544	A	552	GLY	0	0.027	0.011	47.758	-0.002	-0.002	0.000	0.000	0.000	0.000
545	A	553	TYR	0	-0.054	-0.048	46.588	-0.001	-0.001	0.000	0.000	0.000	0.000
546	A	554	GLY	0	-0.007	0.006	42.665	0.004	0.004	0.000	0.000	0.000	0.000
547	A	555	VAL	0	-0.049	-0.026	41.592	-0.004	-0.004	0.000	0.000	0.000	0.000
548	A	556	CYS	0	-0.091	-0.035	36.250	0.004	0.004	0.000	0.000	0.000	0.000
549	A	557	TYR	0	0.008	-0.028	36.512	-0.003	-0.003	0.000	0.000	0.000	0.000
550	A	558	ASN	0	0.032	0.018	33.810	-0.001	-0.001	0.000	0.000	0.000	0.000
551	A	559	PRO	0	0.005	0.002	34.011	-0.004	-0.004	0.000	0.000	0.000	0.000
552	A	560	MET	0	0.003	0.035	34.099	-0.005	-0.005	0.000	0.000	0.000	0.000
553	A	561	GLU	-1	-0.844	-0.932	34.392	-0.059	-0.059	0.000	0.000	0.000	0.000
554	A	562	ALA	0	0.034	0.004	36.762	0.000	0.000	0.000	0.000	0.000	0.000
555	A	563	HIS	0	-0.023	0.006	39.046	-0.002	-0.002	0.000	0.000	0.000	0.000
556	A	564	ILE	0	-0.024	-0.008	38.791	-0.001	-0.001	0.000	0.000	0.000	0.000
557	A	565	ASN	0	-0.054	-0.021	38.026	0.000	0.000	0.000	0.000	0.000	0.000
558	A	566	PHE	0	0.044	0.003	39.626	0.003	0.003	0.000	0.000	0.000	0.000
559	A	567	SER	0	-0.025	-0.013	41.193	0.001	0.001	0.000	0.000	0.000	0.000
560	A	568	LEU	0	0.015	0.004	42.822	0.001	0.001	0.000	0.000	0.000	0.000
561	A	569	SER	0	-0.029	-0.039	43.634	-0.001	-0.001	0.000	0.000	0.000	0.000
562	A	570	ALA	0	0.056	0.017	46.467	0.000	0.000	0.000	0.000	0.000	0.000
563	A	571	TYR	0	-0.034	-0.032	45.312	0.003	0.003	0.000	0.000	0.000	0.000
564	A	572	ASN	0	-0.008	-0.018	51.395	-0.004	-0.004	0.000	0.000	0.000	0.000
565	A	573	SER	0	-0.111	-0.068	53.684	-0.002	-0.002	0.000	0.000	0.000	0.000
566	A	574	CYS	0	-0.107	-0.007	53.896	-0.001	-0.001	0.000	0.000	0.000	0.000
567	A	575	ALA	0	0.039	0.003	55.959	-0.001	-0.001	0.000	0.000	0.000	0.000
568	A	576	GLU	-1	-0.874	-0.935	56.361	0.036	0.036	0.000	0.000	0.000	0.000
569	A	577	THR	0	-0.056	-0.003	51.730	-0.001	-0.001	0.000	0.000	0.000	0.000
570	A	578	ASN	0	0.046	0.003	53.360	-0.002	-0.002	0.000	0.000	0.000	0.000
571	A	579	ALA	0	0.012	0.010	49.106	-0.002	-0.002	0.000	0.000	0.000	0.000
572	A	580	ALA	0	0.007	-0.004	50.532	-0.002	-0.002	0.000	0.000	0.000	0.000
573	A	581	ARG	1	0.957	0.984	52.562	-0.023	-0.023	0.000	0.000	0.000	0.000
574	A	582	LEU	0	0.020	0.015	47.651	-0.002	-0.002	0.000	0.000	0.000	0.000
575	A	583	ALA	0	-0.007	-0.010	48.634	-0.002	-0.002	0.000	0.000	0.000	0.000
576	A	584	HIS	0	0.035	0.019	49.628	-0.003	-0.003	0.000	0.000	0.000	0.000
577	A	585	TYR	0	0.000	-0.013	52.478	-0.002	-0.002	0.000	0.000	0.000	0.000
578	A	586	LEU	0	-0.007	0.002	44.440	-0.002	-0.002	0.000	0.000	0.000	0.000
579	A	587	GLU	-1	-0.872	-0.927	48.367	-0.002	-0.002	0.000	0.000	0.000	0.000
580	A	588	LYS	1	0.871	0.901	49.466	-0.003	-0.003	0.000	0.000	0.000	0.000
581	A	589	ALA	0	-0.012	0.007	48.989	-0.002	-0.002	0.000	0.000	0.000	0.000
582	A	590	LEU	0	-0.006	-0.005	43.746	-0.003	-0.003	0.000	0.000	0.000	0.000
583	A	591	LEU	0	-0.038	-0.023	47.553	-0.004	-0.004	0.000	0.000	0.000	0.000
584	A	592	ASP	-1	-0.751	-0.846	50.214	-0.004	-0.004	0.000	0.000	0.000	0.000
585	A	593	MET	0	-0.026	-0.002	44.997	-0.001	-0.001	0.000	0.000	0.000	0.000
586	A	594	ARG	1	0.903	0.968	46.589	0.019	0.019	0.000	0.000	0.000	0.000
587	A	595	ALA	0	-0.030	-0.015	48.454	-0.003	-0.003	0.000	0.000	0.000	0.000
588	A	596	LEU	0	-0.009	-0.001	51.185	-0.002	-0.002	0.000	0.000	0.000	0.000
589	A	597	LEU	0	-0.043	-0.026	45.366	-0.001	-0.001	0.000	0.000	0.000	0.000
590	A	598	GLN	0	-0.046	-0.021	47.999	-0.001	-0.001	0.000	0.000	0.000	0.000
591	A	599	SER	0	-0.061	-0.009	50.475	-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)