FMO DATABASE

FMODB ID: GQM71

Calculation Name: 1M1C-A-Xray315

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1M1C

Chain ID: A

ChEMBL ID:

UniProt ID: P32503

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	652
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-15325128.625285
FMO2-HF: Nuclear repulsion	15068611.170912
FMO2-HF: Total energy	-256517.454374
FMO2-MP2: Total energy	-257266.902252

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

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

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

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-35.3	-17.351	19.184	-12.172	-24.965	-0.093

Interaction energy analysis for fragmet #1(A:1:MET )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.034 / q_NPA : 0.000

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	ARG	1	0.970	0.982	3.326	-2.035	0.098	0.020	-0.946	-1.208	0.004
4	A	4	PHE	0	0.040	0.014	2.676	-2.149	-0.950	0.370	-0.383	-1.186	0.002
5	A	5	VAL	0	0.040	0.016	4.239	-1.060	-0.619	0.001	-0.141	-0.301	0.000
6	A	6	THR	0	-0.071	-0.040	6.216	0.181	0.181	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.892	0.953	7.858	-1.097	-1.097	0.000	0.000	0.000	0.000
8	A	8	ASN	0	-0.033	0.002	7.245	-0.104	-0.104	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.026	0.020	10.686	-0.076	-0.076	0.000	0.000	0.000	0.000
10	A	10	GLN	0	-0.030	-0.022	12.957	-0.074	-0.074	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.888	-0.942	11.905	0.516	0.516	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.896	0.938	13.565	-0.196	-0.196	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.071	-0.043	15.076	-0.021	-0.021	0.000	0.000	0.000	0.000
14	A	14	SER	0	0.070	0.044	10.274	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-1.000	-0.989	12.299	0.046	0.046	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.014	0.005	8.707	0.018	0.018	0.000	0.000	0.000	0.000
17	A	17	PHE	0	0.004	-0.012	11.134	-0.020	-0.020	0.000	0.000	0.000	0.000
18	A	18	SER	0	-0.003	-0.001	11.369	0.037	0.037	0.000	0.000	0.000	0.000
19	A	19	ILE	0	0.014	0.014	12.409	0.020	0.020	0.000	0.000	0.000	0.000
20	A	20	CYS	0	-0.021	-0.001	14.710	-0.033	-0.033	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.044	-0.027	18.043	0.024	0.024	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.893	-0.947	20.449	0.053	0.053	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.963	0.991	24.104	-0.058	-0.058	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.062	0.035	20.797	0.002	0.002	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.061	-0.031	20.287	0.011	0.011	0.000	0.000	0.000	0.000
26	A	26	PHE	0	0.023	0.016	14.240	-0.014	-0.014	0.000	0.000	0.000	0.000
27	A	27	VAL	0	0.003	0.009	19.814	0.012	0.012	0.000	0.000	0.000	0.000
28	A	28	ALA	0	0.013	0.025	17.083	-0.009	-0.009	0.000	0.000	0.000	0.000
29	A	29	HIS	0	-0.005	-0.018	19.221	0.001	0.001	0.000	0.000	0.000	0.000
30	A	30	ASN	0	0.027	-0.005	18.611	0.005	0.005	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.901	0.972	21.994	-0.075	-0.075	0.000	0.000	0.000	0.000
32	A	32	VAL	0	0.035	0.025	23.745	0.003	0.003	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.886	0.929	25.586	-0.090	-0.090	0.000	0.000	0.000	0.000
34	A	34	THR	0	0.016	0.025	27.510	0.008	0.008	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.844	-0.928	29.660	0.082	0.082	0.000	0.000	0.000	0.000
36	A	36	PHE	0	-0.004	-0.004	32.283	0.005	0.005	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.930	0.961	31.545	-0.102	-0.102	0.000	0.000	0.000	0.000
38	A	38	PHE	0	0.038	0.021	37.009	0.003	0.003	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.791	-0.891	40.187	0.056	0.056	0.000	0.000	0.000	0.000
40	A	40	ASN	0	-0.043	-0.022	40.604	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.044	0.000	41.244	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.014	0.001	35.274	0.004	0.004	0.000	0.000	0.000	0.000
43	A	43	PHE	0	0.004	0.009	36.911	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	44	ASN	0	0.008	0.002	33.033	0.005	0.005	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.874	0.969	32.209	-0.087	-0.087	0.000	0.000	0.000	0.000
46	A	46	VAL	0	-0.002	-0.007	29.709	0.006	0.006	0.000	0.000	0.000	0.000
47	A	47	TYR	0	-0.057	-0.055	26.960	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	48	GLY	0	-0.045	-0.040	27.026	0.001	0.001	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.023	0.014	22.008	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	50	SER	0	-0.017	-0.023	22.161	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	51	GLN	0	0.035	0.024	18.109	-0.009	-0.009	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.983	0.985	19.320	-0.101	-0.101	0.000	0.000	0.000	0.000
53	A	53	PHE	0	-0.047	-0.026	13.929	0.013	0.013	0.000	0.000	0.000	0.000
54	A	54	THR	0	0.028	0.002	17.458	-0.021	-0.021	0.000	0.000	0.000	0.000
55	A	55	LEU	0	0.013	0.007	14.437	0.020	0.020	0.000	0.000	0.000	0.000
56	A	56	VAL	0	-0.024	0.024	16.974	0.001	0.001	0.000	0.000	0.000	0.000
57	A	57	GLY	0	-0.018	-0.009	18.610	0.016	0.016	0.000	0.000	0.000	0.000
58	A	58	ASN	0	0.003	-0.002	19.578	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	59	PRO	0	-0.014	0.005	16.074	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	60	THR	0	0.048	0.027	18.551	-0.016	-0.016	0.000	0.000	0.000	0.000
61	A	61	VAL	0	-0.030	-0.037	16.201	0.002	0.002	0.000	0.000	0.000	0.000
62	A	62	CYS	0	-0.038	0.004	18.888	-0.011	-0.011	0.000	0.000	0.000	0.000
63	A	63	PHE	0	0.012	-0.006	16.810	-0.012	-0.012	0.000	0.000	0.000	0.000
64	A	64	ASN	0	-0.022	-0.029	19.615	0.007	0.007	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-1.012	-0.995	19.864	-0.124	-0.124	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.089	0.052	18.390	0.005	0.005	0.000	0.000	0.000	0.000
67	A	67	SER	0	0.019	0.006	18.094	0.014	0.014	0.000	0.000	0.000	0.000
68	A	68	SER	0	-0.087	-0.067	18.306	-0.033	-0.033	0.000	0.000	0.000	0.000
69	A	69	TYR	0	0.021	0.016	14.907	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.024	-0.022	17.184	-0.021	-0.021	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.890	-0.952	14.581	-0.359	-0.359	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.027	0.006	14.971	-0.087	-0.087	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.100	-0.040	16.793	0.014	0.014	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.006	0.002	20.538	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.936	0.964	22.370	0.243	0.243	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.883	0.965	24.214	0.146	0.146	0.000	0.000	0.000	0.000
77	A	77	TYR	0	0.028	-0.006	26.060	0.019	0.019	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.017	0.001	21.947	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	79	THR	0	-0.055	-0.031	25.269	0.014	0.014	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.039	-0.031	24.752	-0.012	-0.012	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.898	-0.940	22.372	-0.160	-0.160	0.000	0.000	0.000	0.000
82	A	82	GLY	0	0.046	0.024	20.906	0.001	0.001	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.046	0.032	21.709	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	84	LEU	0	0.030	0.016	25.202	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.013	0.015	26.364	0.015	0.015	0.000	0.000	0.000	0.000
86	A	86	ILE	0	0.037	0.002	29.311	0.001	0.001	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.839	-0.928	31.696	-0.104	-0.104	0.000	0.000	0.000	0.000
88	A	88	ASN	0	-0.065	-0.037	31.088	0.001	0.001	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.011	0.010	29.176	0.000	0.000	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.039	-0.023	32.091	0.005	0.005	0.000	0.000	0.000	0.000
91	A	91	ASN	0	-0.044	-0.046	35.523	0.002	0.002	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.840	-0.908	31.967	-0.118	-0.118	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.046	-0.027	33.163	0.001	0.001	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.872	0.956	36.408	0.084	0.084	0.000	0.000	0.000	0.000
95	A	95	SER	0	-0.082	-0.044	37.524	0.002	0.002	0.000	0.000	0.000	0.000
96	A	96	THR	0	-0.011	0.016	34.306	0.005	0.005	0.000	0.000	0.000	0.000
97	A	97	CYS	0	-0.035	-0.015	35.104	0.001	0.001	0.000	0.000	0.000	0.000
98	A	98	GLY	0	0.044	0.030	38.170	0.004	0.004	0.000	0.000	0.000	0.000
99	A	99	ILE	0	-0.025	-0.018	38.259	0.001	0.001	0.000	0.000	0.000	0.000
100	A	100	PRO	0	0.023	0.017	41.580	0.001	0.001	0.000	0.000	0.000	0.000
101	A	101	GLY	0	0.070	0.013	43.116	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	102	ASN	0	0.044	0.006	44.097	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.016	0.011	42.027	0.000	0.000	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.001	0.009	39.010	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	105	ALA	0	-0.015	-0.007	39.666	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	106	SER	0	0.005	0.007	41.810	0.000	0.000	0.000	0.000	0.000	0.000
107	A	107	HIS	1	0.881	0.949	33.552	0.098	0.098	0.000	0.000	0.000	0.000
108	A	108	ALA	0	0.015	0.000	36.947	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	109	TYR	0	0.009	0.013	37.885	0.000	0.000	0.000	0.000	0.000	0.000
110	A	110	ASN	0	0.006	0.033	36.957	0.004	0.004	0.000	0.000	0.000	0.000
111	A	111	ILE	0	-0.073	-0.034	32.326	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	112	THR	0	-0.037	-0.053	33.957	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	113	SER	0	-0.036	-0.014	34.455	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	114	TRP	0	-0.004	0.010	30.557	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.936	0.986	27.345	0.088	0.088	0.000	0.000	0.000	0.000
116	A	116	TRP	0	0.020	-0.006	25.333	-0.009	-0.009	0.000	0.000	0.000	0.000
117	A	117	TYR	0	-0.015	-0.012	18.740	-0.017	-0.017	0.000	0.000	0.000	0.000
118	A	118	ASP	-1	-0.792	-0.913	17.719	-0.310	-0.310	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.088	0.029	15.021	-0.042	-0.042	0.000	0.000	0.000	0.000
120	A	120	HIS	1	0.852	0.924	13.729	0.358	0.358	0.000	0.000	0.000	0.000
121	A	121	VAL	0	0.031	0.020	9.997	-0.015	-0.015	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.067	0.041	11.745	0.028	0.028	0.000	0.000	0.000	0.000
123	A	123	LEU	0	0.002	0.010	14.487	0.021	0.021	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.047	-0.043	9.901	0.007	0.007	0.000	0.000	0.000	0.000
125	A	125	MET	0	0.010	0.018	9.934	-0.025	-0.025	0.000	0.000	0.000	0.000
126	A	126	ASN	0	0.027	0.026	11.148	0.078	0.078	0.000	0.000	0.000	0.000
127	A	127	MET	0	-0.017	-0.003	12.820	0.024	0.024	0.000	0.000	0.000	0.000
128	A	128	LEU	0	0.012	0.012	6.577	0.006	0.006	0.000	0.000	0.000	0.000
129	A	129	ARG	1	0.807	0.921	10.879	0.052	0.052	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.039	0.015	12.676	0.017	0.017	0.000	0.000	0.000	0.000
131	A	131	TYR	0	0.005	-0.002	11.842	-0.021	-0.021	0.000	0.000	0.000	0.000
132	A	132	HIS	0	-0.056	-0.059	8.654	0.090	0.090	0.000	0.000	0.000	0.000
133	A	133	LEU	0	0.042	0.021	14.108	0.006	0.006	0.000	0.000	0.000	0.000
134	A	134	GLN	0	0.045	0.048	17.426	0.002	0.002	0.000	0.000	0.000	0.000
135	A	135	VAL	0	-0.023	-0.012	14.786	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.017	-0.005	16.689	0.003	0.003	0.000	0.000	0.000	0.000
137	A	137	THR	0	-0.043	-0.015	19.840	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.848	-0.950	20.249	-0.056	-0.056	0.000	0.000	0.000	0.000
139	A	139	GLN	0	-0.084	-0.039	18.582	0.005	0.005	0.000	0.000	0.000	0.000
140	A	140	GLY	0	-0.006	0.008	23.037	0.003	0.003	0.000	0.000	0.000	0.000
141	A	141	GLN	0	-0.054	-0.041	21.059	0.007	0.007	0.000	0.000	0.000	0.000
142	A	142	TYR	0	-0.070	0.009	21.028	0.012	0.012	0.000	0.000	0.000	0.000
143	A	143	SER	0	0.016	0.000	23.340	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.044	0.035	24.103	0.002	0.002	0.000	0.000	0.000	0.000
145	A	145	GLY	0	-0.033	-0.002	23.289	0.007	0.007	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.841	-0.941	24.098	0.063	0.063	0.000	0.000	0.000	0.000
147	A	147	ILE	0	-0.035	-0.011	22.654	0.012	0.012	0.000	0.000	0.000	0.000
148	A	148	PRO	0	-0.040	-0.020	24.051	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	149	MET	0	-0.026	0.004	27.066	0.001	0.001	0.000	0.000	0.000	0.000
150	A	150	TYR	0	0.028	0.016	28.807	0.000	0.000	0.000	0.000	0.000	0.000
151	A	151	HIS	0	-0.005	-0.024	30.558	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	152	ASP	-1	-0.814	-0.902	33.531	0.070	0.070	0.000	0.000	0.000	0.000
153	A	153	GLY	0	-0.009	-0.020	35.051	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	154	HIS	1	0.883	0.851	37.439	-0.063	-0.063	0.000	0.000	0.000	0.000
155	A	155	VAL	0	0.024	0.019	35.359	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	156	LYS	1	0.941	0.954	34.794	-0.054	-0.054	0.000	0.000	0.000	0.000
157	A	157	ILE	0	-0.008	0.036	29.654	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.948	0.970	30.709	-0.045	-0.045	0.000	0.000	0.000	0.000
159	A	159	LEU	0	0.051	0.016	26.405	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	160	PRO	0	-0.010	0.000	29.062	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	161	VAL	0	0.018	0.015	25.360	0.004	0.004	0.000	0.000	0.000	0.000
162	A	162	THR	0	-0.005	-0.015	27.290	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	163	ILE	0	-0.035	0.002	26.785	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.841	-0.935	29.057	0.042	0.042	0.000	0.000	0.000	0.000
165	A	165	ASP	-1	-0.872	-0.991	26.760	0.053	0.053	0.000	0.000	0.000	0.000
166	A	166	THR	0	-0.014	-0.009	29.240	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	167	ALA	0	-0.068	-0.023	32.555	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	168	GLY	0	-0.018	-0.003	29.863	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	169	PRO	0	0.014	0.012	26.987	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	170	THR	0	0.033	0.012	27.306	0.004	0.004	0.000	0.000	0.000	0.000
171	A	171	GLN	0	0.003	-0.032	26.209	0.004	0.004	0.000	0.000	0.000	0.000
172	A	172	PHE	0	0.026	0.012	19.372	0.001	0.001	0.000	0.000	0.000	0.000
173	A	173	ALA	0	-0.004	-0.012	23.531	-0.009	-0.009	0.000	0.000	0.000	0.000
174	A	174	TRP	0	0.009	-0.016	22.054	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	175	PRO	0	0.005	0.012	20.460	0.004	0.004	0.000	0.000	0.000	0.000
176	A	176	SER	0	0.002	0.008	23.522	0.002	0.002	0.000	0.000	0.000	0.000
177	A	177	ASP	-1	-0.914	-0.971	25.871	-0.016	-0.016	0.000	0.000	0.000	0.000
178	A	178	ARG	1	0.886	0.953	29.332	0.032	0.032	0.000	0.000	0.000	0.000
179	A	179	SER	0	-0.076	-0.039	32.239	0.004	0.004	0.000	0.000	0.000	0.000
180	A	180	THR	0	0.009	0.014	32.677	0.002	0.002	0.000	0.000	0.000	0.000
181	A	181	ASP	-1	-0.903	-0.957	29.288	-0.032	-0.032	0.000	0.000	0.000	0.000
182	A	182	SER	0	0.022	0.009	31.768	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	183	TYR	0	-0.017	-0.027	27.976	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.030	-0.005	25.576	0.001	0.001	0.000	0.000	0.000	0.000
185	A	185	ASP	-1	-0.923	-0.967	28.663	-0.073	-0.073	0.000	0.000	0.000	0.000
186	A	186	TRP	0	0.061	0.033	26.461	-0.012	-0.012	0.000	0.000	0.000	0.000
187	A	187	ALA	0	0.051	0.007	29.110	0.006	0.006	0.000	0.000	0.000	0.000
188	A	188	GLN	0	-0.034	-0.004	29.630	-0.014	-0.014	0.000	0.000	0.000	0.000
189	A	189	PHE	0	-0.030	-0.024	29.241	0.006	0.006	0.000	0.000	0.000	0.000
190	A	190	SER	0	0.035	-0.006	29.926	-0.009	-0.009	0.000	0.000	0.000	0.000
191	A	191	GLU	-1	-0.893	-0.925	32.268	-0.087	-0.087	0.000	0.000	0.000	0.000
192	A	192	SER	0	0.015	-0.017	32.315	-0.010	-0.010	0.000	0.000	0.000	0.000
193	A	193	PHE	0	-0.039	-0.034	32.114	-0.006	-0.006	0.000	0.000	0.000	0.000
194	A	194	PRO	0	-0.005	0.022	30.014	0.005	0.005	0.000	0.000	0.000	0.000
195	A	195	SER	0	0.010	-0.012	32.033	0.006	0.006	0.000	0.000	0.000	0.000
196	A	196	ILE	0	-0.023	-0.010	32.222	0.006	0.006	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.786	-0.935	29.686	-0.115	-0.115	0.000	0.000	0.000	0.000
198	A	198	VAL	0	-0.001	0.052	27.855	-0.007	-0.007	0.000	0.000	0.000	0.000
199	A	199	PRO	0	0.017	0.012	23.315	-0.009	-0.009	0.000	0.000	0.000	0.000
200	A	200	TYR	0	0.059	0.017	24.496	0.006	0.006	0.000	0.000	0.000	0.000
201	A	201	LEU	0	-0.029	0.016	19.494	-0.025	-0.025	0.000	0.000	0.000	0.000
202	A	202	ASP	-1	-0.757	-0.900	20.964	-0.191	-0.191	0.000	0.000	0.000	0.000
203	A	203	VAL	0	0.038	0.009	19.745	-0.031	-0.031	0.000	0.000	0.000	0.000
204	A	204	ARG	1	0.848	0.946	22.070	0.196	0.196	0.000	0.000	0.000	0.000
205	A	205	PRO	0	-0.044	-0.012	20.934	0.011	0.011	0.000	0.000	0.000	0.000
206	A	206	LEU	0	-0.049	-0.013	18.487	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	207	THR	0	-0.051	-0.006	22.341	0.018	0.018	0.000	0.000	0.000	0.000
208	A	208	VAL	0	0.126	0.045	24.215	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	209	THR	0	0.040	0.005	23.907	0.001	0.001	0.000	0.000	0.000	0.000
210	A	210	GLU	-1	-0.817	-0.931	20.071	-0.202	-0.202	0.000	0.000	0.000	0.000
211	A	211	VAL	0	0.004	0.002	20.932	-0.009	-0.009	0.000	0.000	0.000	0.000
212	A	212	ASN	0	0.073	0.030	23.007	0.000	0.000	0.000	0.000	0.000	0.000
213	A	213	PHE	0	0.010	0.007	16.046	0.003	0.003	0.000	0.000	0.000	0.000
214	A	214	VAL	0	-0.014	-0.013	18.013	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	215	LEU	0	-0.002	-0.005	19.898	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	216	MET	0	-0.006	0.019	22.310	0.010	0.010	0.000	0.000	0.000	0.000
217	A	217	MET	0	-0.074	-0.025	16.483	0.012	0.012	0.000	0.000	0.000	0.000
218	A	218	MET	0	-0.049	-0.029	18.588	-0.010	-0.010	0.000	0.000	0.000	0.000
219	A	219	SER	0	0.043	0.022	20.966	0.007	0.007	0.000	0.000	0.000	0.000
220	A	220	LYS	1	0.910	0.960	22.249	0.021	0.021	0.000	0.000	0.000	0.000
221	A	221	TRP	0	-0.081	-0.046	17.895	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	222	HIS	0	0.009	-0.005	22.132	0.009	0.009	0.000	0.000	0.000	0.000
223	A	223	ARG	1	0.829	0.937	19.003	-0.079	-0.079	0.000	0.000	0.000	0.000
224	A	224	ARG	1	0.900	0.959	23.261	0.007	0.007	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.059	-0.008	21.787	0.007	0.007	0.000	0.000	0.000	0.000
226	A	226	ASN	0	0.025	-0.003	22.801	0.000	0.000	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.004	-0.002	17.553	0.018	0.018	0.000	0.000	0.000	0.000
228	A	228	ALA	0	0.035	0.021	15.157	-0.017	-0.017	0.000	0.000	0.000	0.000
229	A	229	ILE	0	-0.059	-0.034	11.839	-0.009	-0.009	0.000	0.000	0.000	0.000
230	A	230	ASP	-1	-0.793	-0.936	14.774	0.016	0.016	0.000	0.000	0.000	0.000
231	A	231	TYR	0	-0.030	-0.002	13.544	-0.015	-0.015	0.000	0.000	0.000	0.000
232	A	232	GLU	-1	-0.814	-0.898	18.889	-0.010	-0.010	0.000	0.000	0.000	0.000
233	A	233	ALA	0	-0.057	-0.037	18.880	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	234	PRO	0	0.053	0.016	21.002	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	235	GLN	0	0.008	0.006	21.939	-0.010	-0.010	0.000	0.000	0.000	0.000
236	A	236	LEU	0	-0.085	-0.031	17.671	-0.006	-0.006	0.000	0.000	0.000	0.000
237	A	237	ALA	0	-0.020	-0.013	21.522	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	238	ASP	-1	-0.839	-0.908	24.495	-0.067	-0.067	0.000	0.000	0.000	0.000
239	A	239	LYS	1	0.899	0.961	27.779	0.078	0.078	0.000	0.000	0.000	0.000
240	A	240	PHE	0	-0.086	-0.103	24.410	-0.011	-0.011	0.000	0.000	0.000	0.000
241	A	241	ALA	0	0.007	0.038	26.906	0.006	0.006	0.000	0.000	0.000	0.000
242	A	242	TYR	0	0.027	0.011	24.805	-0.017	-0.017	0.000	0.000	0.000	0.000
243	A	243	ARG	1	0.788	0.903	25.233	0.154	0.154	0.000	0.000	0.000	0.000
244	A	244	HIS	0	0.013	-0.021	25.169	-0.010	-0.010	0.000	0.000	0.000	0.000
245	A	245	ALA	0	-0.016	0.000	27.599	0.007	0.007	0.000	0.000	0.000	0.000
246	A	246	LEU	0	-0.016	-0.005	30.165	0.008	0.008	0.000	0.000	0.000	0.000
247	A	247	THR	0	0.032	0.002	30.593	-0.005	-0.005	0.000	0.000	0.000	0.000
248	A	248	VAL	0	-0.060	-0.032	27.572	0.002	0.002	0.000	0.000	0.000	0.000
249	A	249	GLN	0	0.050	0.010	30.851	0.002	0.002	0.000	0.000	0.000	0.000
250	A	250	ASP	-1	-0.911	-0.959	29.776	-0.067	-0.067	0.000	0.000	0.000	0.000
251	A	251	ALA	0	0.016	0.019	27.532	0.003	0.003	0.000	0.000	0.000	0.000
252	A	252	ASP	-1	-0.912	-0.962	29.618	-0.072	-0.072	0.000	0.000	0.000	0.000
253	A	253	GLU	-1	-0.834	-0.934	32.274	-0.054	-0.054	0.000	0.000	0.000	0.000
254	A	254	TRP	0	-0.088	-0.035	29.264	0.003	0.003	0.000	0.000	0.000	0.000
255	A	255	ILE	0	-0.069	-0.030	29.120	0.004	0.004	0.000	0.000	0.000	0.000
256	A	256	GLU	-1	-0.934	-0.951	33.148	-0.044	-0.044	0.000	0.000	0.000	0.000
257	A	257	GLY	0	-0.065	-0.017	36.243	0.003	0.003	0.000	0.000	0.000	0.000
258	A	258	ASP	-1	-0.940	-0.970	37.910	-0.040	-0.040	0.000	0.000	0.000	0.000
259	A	259	ARG	1	0.835	0.942	33.021	0.058	0.058	0.000	0.000	0.000	0.000
260	A	260	THR	0	-0.009	0.008	35.679	0.003	0.003	0.000	0.000	0.000	0.000
261	A	261	ASP	-1	-0.819	-0.962	31.440	-0.032	-0.032	0.000	0.000	0.000	0.000
262	A	262	ASP	-1	-0.923	-0.954	31.584	-0.033	-0.033	0.000	0.000	0.000	0.000
263	A	263	GLN	0	-0.069	-0.055	32.098	-0.004	-0.004	0.000	0.000	0.000	0.000
264	A	264	PHE	0	0.012	0.016	26.415	-0.007	-0.007	0.000	0.000	0.000	0.000
265	A	265	ARG	1	0.925	0.986	27.038	0.042	0.042	0.000	0.000	0.000	0.000
266	A	266	PRO	0	-0.003	-0.014	22.546	-0.009	-0.009	0.000	0.000	0.000	0.000
267	A	267	PRO	0	-0.041	-0.014	21.287	0.002	0.002	0.000	0.000	0.000	0.000
268	A	268	SER	0	0.035	0.014	21.337	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	269	SER	0	0.073	0.022	16.352	-0.022	-0.022	0.000	0.000	0.000	0.000
270	A	270	LYS	1	0.933	0.964	16.347	0.109	0.109	0.000	0.000	0.000	0.000
271	A	271	VAL	0	-0.003	-0.015	17.670	-0.029	-0.029	0.000	0.000	0.000	0.000
272	A	272	MET	0	0.001	0.038	16.053	-0.016	-0.016	0.000	0.000	0.000	0.000
273	A	273	LEU	0	0.034	0.021	11.530	-0.038	-0.038	0.000	0.000	0.000	0.000
274	A	274	SER	0	-0.096	-0.070	13.862	-0.059	-0.059	0.000	0.000	0.000	0.000
275	A	275	ALA	0	0.045	0.030	16.570	-0.021	-0.021	0.000	0.000	0.000	0.000
276	A	276	LEU	0	0.011	0.010	9.862	-0.030	-0.030	0.000	0.000	0.000	0.000
277	A	277	ARG	1	0.906	0.962	12.179	0.279	0.279	0.000	0.000	0.000	0.000
278	A	278	LYS	1	0.859	0.925	13.181	0.177	0.177	0.000	0.000	0.000	0.000
279	A	279	TYR	0	0.030	0.028	14.277	-0.010	-0.010	0.000	0.000	0.000	0.000
280	A	280	VAL	0	0.002	0.003	9.561	0.003	0.003	0.000	0.000	0.000	0.000
281	A	281	ASN	0	0.002	0.017	12.888	-0.070	-0.070	0.000	0.000	0.000	0.000
282	A	282	HIS	0	-0.025	0.002	14.664	0.009	0.009	0.000	0.000	0.000	0.000
283	A	283	ASN	0	-0.073	-0.069	15.868	0.035	0.035	0.000	0.000	0.000	0.000
284	A	284	ARG	1	0.863	0.945	14.296	0.338	0.338	0.000	0.000	0.000	0.000
285	A	285	LEU	0	0.004	-0.005	12.077	-0.016	-0.016	0.000	0.000	0.000	0.000
286	A	286	TYR	0	0.029	0.008	9.071	-0.086	-0.086	0.000	0.000	0.000	0.000
287	A	287	ASN	0	0.053	0.015	7.831	-0.448	-0.448	0.000	0.000	0.000	0.000
288	A	288	GLN	0	0.061	0.025	8.542	-0.035	-0.035	0.000	0.000	0.000	0.000
289	A	289	PHE	0	-0.015	-0.020	4.935	0.063	0.063	0.000	0.000	0.000	0.000
290	A	290	TYR	0	-0.066	-0.055	2.356	-2.506	-0.653	1.703	-0.907	-2.649	-0.004
291	A	291	THR	0	0.027	0.011	4.136	-0.313	-0.095	0.001	-0.034	-0.186	0.000
292	A	292	ALA	0	0.007	0.002	6.810	0.335	0.335	0.000	0.000	0.000	0.000
293	A	293	ALA	0	-0.008	-0.013	2.669	-0.171	0.264	0.233	-0.143	-0.525	-0.001
294	A	294	GLN	0	-0.004	0.008	2.792	-0.517	2.047	2.051	-1.513	-3.102	-0.015
295	A	295	LEU	0	-0.006	-0.007	4.465	0.167	0.167	0.006	0.124	-0.130	0.000
296	A	296	LEU	0	-0.010	-0.014	7.395	0.051	0.051	0.000	0.000	0.000	0.000
297	A	297	ALA	0	-0.003	-0.020	4.703	-0.194	-0.055	0.003	-0.031	-0.110	0.000
298	A	298	GLN	0	-0.015	-0.010	6.724	-0.313	-0.313	0.000	0.000	0.000	0.000
299	A	299	ILE	0	-0.014	0.010	8.626	-0.122	-0.122	0.000	0.000	0.000	0.000
300	A	300	MET	0	-0.072	-0.007	8.036	-0.121	-0.121	0.000	0.000	0.000	0.000
301	A	301	MET	0	-0.022	-0.002	10.864	-0.076	-0.076	0.000	0.000	0.000	0.000
302	A	302	LYS	1	0.948	0.990	13.359	-0.160	-0.160	0.000	0.000	0.000	0.000
303	A	303	PRO	0	-0.027	-0.025	14.629	-0.024	-0.024	0.000	0.000	0.000	0.000
304	A	304	VAL	0	-0.008	-0.006	17.303	-0.008	-0.008	0.000	0.000	0.000	0.000
305	A	305	PRO	0	-0.031	0.012	21.091	0.001	0.001	0.000	0.000	0.000	0.000
306	A	306	ASN	0	-0.010	0.000	23.445	-0.013	-0.013	0.000	0.000	0.000	0.000
307	A	307	CYS	0	-0.051	-0.023	26.639	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	308	ALA	0	0.053	0.028	27.696	0.005	0.005	0.000	0.000	0.000	0.000
309	A	309	GLU	-1	-0.854	-0.940	28.426	0.097	0.097	0.000	0.000	0.000	0.000
310	A	310	GLY	0	0.034	-0.028	24.531	0.005	0.005	0.000	0.000	0.000	0.000
311	A	311	TYR	0	-0.012	-0.053	23.743	0.012	0.012	0.000	0.000	0.000	0.000
312	A	312	ALA	0	0.037	0.017	25.557	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	313	TRP	0	-0.034	-0.011	15.642	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	314	LEU	0	-0.065	-0.042	20.169	0.008	0.008	0.000	0.000	0.000	0.000
315	A	315	MET	0	-0.042	0.012	22.164	-0.008	-0.008	0.000	0.000	0.000	0.000
316	A	316	HIS	1	0.863	0.959	21.946	-0.116	-0.116	0.000	0.000	0.000	0.000
317	A	317	ASP	-1	-0.867	-0.937	19.994	0.123	0.123	0.000	0.000	0.000	0.000
318	A	318	ALA	0	-0.046	-0.031	15.720	0.000	0.000	0.000	0.000	0.000	0.000
319	A	319	LEU	0	-0.002	-0.003	17.688	-0.014	-0.014	0.000	0.000	0.000	0.000
320	A	320	VAL	0	0.005	0.009	13.700	0.009	0.009	0.000	0.000	0.000	0.000
321	A	321	ASN	0	0.000	0.024	15.498	-0.017	-0.017	0.000	0.000	0.000	0.000
322	A	322	ILE	0	0.004	-0.017	12.761	-0.033	-0.033	0.000	0.000	0.000	0.000
323	A	323	PRO	0	0.015	0.006	13.953	0.010	0.010	0.000	0.000	0.000	0.000
324	A	324	LYS	1	0.957	0.979	16.793	0.069	0.069	0.000	0.000	0.000	0.000
325	A	325	PHE	0	0.067	0.048	16.776	-0.032	-0.032	0.000	0.000	0.000	0.000
326	A	326	GLY	0	0.018	0.004	18.634	0.021	0.021	0.000	0.000	0.000	0.000
327	A	327	SER	0	-0.080	-0.057	18.965	-0.042	-0.042	0.000	0.000	0.000	0.000
328	A	328	ILE	0	0.023	-0.005	21.064	0.026	0.026	0.000	0.000	0.000	0.000
329	A	329	ARG	1	0.878	0.943	16.980	0.379	0.379	0.000	0.000	0.000	0.000
330	A	330	GLY	0	0.017	0.019	21.961	0.005	0.005	0.000	0.000	0.000	0.000
331	A	331	ARG	1	0.808	0.971	24.390	0.155	0.155	0.000	0.000	0.000	0.000
332	A	332	TYR	0	0.024	0.003	26.506	0.019	0.019	0.000	0.000	0.000	0.000
333	A	333	PRO	0	-0.008	-0.006	26.545	-0.015	-0.015	0.000	0.000	0.000	0.000
334	A	334	PHE	0	0.008	0.004	27.503	-0.005	-0.005	0.000	0.000	0.000	0.000
335	A	335	LEU	0	0.025	0.028	23.508	-0.003	-0.003	0.000	0.000	0.000	0.000
336	A	336	LEU	0	-0.040	0.008	19.253	-0.017	-0.017	0.000	0.000	0.000	0.000
337	A	337	SER	0	-0.063	-0.028	22.248	-0.004	-0.004	0.000	0.000	0.000	0.000
338	A	338	GLY	0	0.026	0.002	23.936	-0.010	-0.010	0.000	0.000	0.000	0.000
339	A	339	ASP	-1	-0.881	-0.949	22.223	-0.253	-0.253	0.000	0.000	0.000	0.000
340	A	340	ALA	0	-0.028	-0.026	17.147	0.007	0.007	0.000	0.000	0.000	0.000
341	A	341	ALA	0	0.032	0.002	19.019	0.004	0.004	0.000	0.000	0.000	0.000
342	A	342	LEU	0	-0.028	-0.004	16.828	-0.035	-0.035	0.000	0.000	0.000	0.000
343	A	343	ILE	0	0.023	0.043	11.841	-0.074	-0.074	0.000	0.000	0.000	0.000
344	A	344	GLN	0	0.040	-0.008	9.025	0.072	0.072	0.000	0.000	0.000	0.000
345	A	345	ALA	0	0.019	-0.006	9.922	-0.141	-0.141	0.000	0.000	0.000	0.000
346	A	346	THR	0	0.024	0.016	3.479	0.141	0.335	0.006	-0.035	-0.165	0.000
347	A	347	ALA	0	0.046	0.035	5.313	-0.910	-0.910	0.000	0.000	0.000	0.000
348	A	348	LEU	0	-0.005	-0.002	6.538	-0.123	-0.123	0.000	0.000	0.000	0.000
349	A	349	GLU	-1	-0.921	-0.964	5.510	-0.105	-0.105	0.000	0.000	0.000	0.000
350	A	350	ASP	-1	-0.790	-0.920	2.346	-17.743	-12.638	4.126	-4.462	-4.769	-0.059
351	A	351	TRP	0	-0.019	-0.021	4.649	0.524	0.669	0.000	-0.012	-0.134	0.000
352	A	352	SER	0	-0.049	-0.030	6.230	0.386	0.386	0.000	0.000	0.000	0.000
353	A	353	ALA	0	0.039	0.004	5.814	0.275	0.275	0.000	0.000	0.000	0.000
354	A	354	ILE	0	-0.040	-0.010	2.993	-0.356	0.367	0.149	-0.127	-0.745	0.001
355	A	355	MET	0	-0.076	-0.026	6.103	0.311	0.311	0.000	0.000	0.000	0.000
356	A	356	ALA	0	-0.050	-0.018	9.544	0.143	0.143	0.000	0.000	0.000	0.000
357	A	357	LYS	1	0.874	0.942	9.005	0.297	0.297	0.000	0.000	0.000	0.000
358	A	358	PRO	0	0.052	0.035	7.949	-0.020	-0.020	0.000	0.000	0.000	0.000
359	A	359	GLU	-1	-0.877	-0.961	8.529	0.078	0.078	0.000	0.000	0.000	0.000
360	A	360	LEU	0	-0.016	0.023	3.702	-0.202	0.136	0.003	-0.054	-0.288	0.000
361	A	361	VAL	0	0.051	0.014	4.003	-0.180	0.300	0.014	-0.112	-0.382	0.001
362	A	362	PHE	0	0.042	0.015	5.641	-0.005	0.092	0.000	-0.004	-0.093	0.000
363	A	363	THR	0	0.002	-0.020	7.671	-0.072	-0.072	0.000	0.000	0.000	0.000
364	A	364	TYR	0	-0.003	0.002	2.390	-4.784	-4.006	8.697	-2.331	-7.144	-0.022
365	A	365	ALA	0	0.075	0.034	5.313	-0.194	-0.121	0.000	-0.003	-0.069	0.000
366	A	366	MET	0	-0.012	0.003	7.375	-0.174	-0.174	0.000	0.000	0.000	0.000
367	A	367	GLN	0	-0.003	-0.007	7.187	-0.074	-0.074	0.000	0.000	0.000	0.000
368	A	368	VAL	0	0.009	-0.001	5.202	-0.012	-0.012	0.000	0.000	0.000	0.000
369	A	369	SER	0	0.009	0.000	8.314	-0.049	-0.049	0.000	0.000	0.000	0.000
370	A	370	VAL	0	0.009	-0.038	11.559	-0.041	-0.041	0.000	0.000	0.000	0.000
371	A	371	ALA	0	0.003	-0.007	10.316	-0.019	-0.019	0.000	0.000	0.000	0.000
372	A	372	LEU	0	0.014	0.025	11.542	0.006	0.006	0.000	0.000	0.000	0.000
373	A	373	ASN	0	0.019	-0.008	13.103	-0.030	-0.030	0.000	0.000	0.000	0.000
374	A	374	THR	0	-0.026	-0.034	15.254	-0.012	-0.012	0.000	0.000	0.000	0.000
375	A	375	GLY	0	0.033	0.007	14.987	-0.016	-0.016	0.000	0.000	0.000	0.000
376	A	376	LEU	0	-0.016	-0.004	15.988	-0.016	-0.016	0.000	0.000	0.000	0.000
377	A	377	TYR	0	-0.017	-0.016	18.258	-0.022	-0.022	0.000	0.000	0.000	0.000
378	A	378	LEU	0	-0.028	-0.043	18.747	-0.016	-0.016	0.000	0.000	0.000	0.000
379	A	379	ARG	1	0.808	0.927	19.555	-0.162	-0.162	0.000	0.000	0.000	0.000
380	A	380	ARG	1	0.949	0.983	21.191	-0.143	-0.143	0.000	0.000	0.000	0.000
381	A	381	VAL	0	-0.009	-0.009	24.239	-0.008	-0.008	0.000	0.000	0.000	0.000
382	A	382	LYS	1	0.885	0.944	18.769	-0.275	-0.275	0.000	0.000	0.000	0.000
383	A	383	LYS	1	0.976	1.007	24.115	-0.123	-0.123	0.000	0.000	0.000	0.000
384	A	384	THR	0	-0.134	-0.051	26.116	-0.009	-0.009	0.000	0.000	0.000	0.000
385	A	385	GLY	0	0.053	0.022	27.741	-0.008	-0.008	0.000	0.000	0.000	0.000
386	A	386	PHE	0	-0.018	-0.010	26.103	-0.004	-0.004	0.000	0.000	0.000	0.000
387	A	387	GLY	0	-0.053	-0.038	25.859	0.012	0.012	0.000	0.000	0.000	0.000
388	A	388	THR	0	-0.038	0.001	24.134	0.021	0.021	0.000	0.000	0.000	0.000
389	A	389	THR	0	-0.020	-0.013	25.592	-0.008	-0.008	0.000	0.000	0.000	0.000
390	A	390	ILE	0	-0.040	-0.007	22.277	-0.008	-0.008	0.000	0.000	0.000	0.000
391	A	391	ASP	-1	-0.954	-0.983	25.309	0.124	0.124	0.000	0.000	0.000	0.000
392	A	392	ASP	-1	-0.832	-0.942	22.489	0.168	0.168	0.000	0.000	0.000	0.000
393	A	393	SER	0	-0.021	0.013	25.507	0.002	0.002	0.000	0.000	0.000	0.000
394	A	394	TYR	0	0.006	-0.032	19.223	0.015	0.015	0.000	0.000	0.000	0.000
395	A	395	GLU	-1	-0.959	-1.006	21.784	0.109	0.109	0.000	0.000	0.000	0.000
396	A	396	ASP	-1	-0.785	-0.883	23.788	0.094	0.094	0.000	0.000	0.000	0.000
397	A	397	GLY	0	-0.037	-0.009	21.717	-0.002	-0.002	0.000	0.000	0.000	0.000
398	A	398	ALA	0	-0.006	-0.010	16.225	-0.006	-0.006	0.000	0.000	0.000	0.000
399	A	399	PHE	0	-0.115	-0.068	15.839	0.010	0.010	0.000	0.000	0.000	0.000
400	A	400	LEU	0	0.121	0.065	18.758	-0.010	-0.010	0.000	0.000	0.000	0.000
401	A	401	GLN	0	-0.085	-0.021	17.109	-0.009	-0.009	0.000	0.000	0.000	0.000
402	A	402	PRO	0	0.027	-0.004	16.691	0.024	0.024	0.000	0.000	0.000	0.000
403	A	403	GLU	-1	-0.843	-0.931	12.949	-0.014	-0.014	0.000	0.000	0.000	0.000
404	A	404	THR	0	-0.009	-0.037	11.834	0.000	0.000	0.000	0.000	0.000	0.000
405	A	405	PHE	0	-0.008	0.043	13.181	0.068	0.068	0.000	0.000	0.000	0.000
406	A	406	VAL	0	0.034	0.007	9.871	0.033	0.033	0.000	0.000	0.000	0.000
407	A	407	GLN	0	-0.023	-0.012	7.775	0.188	0.188	0.000	0.000	0.000	0.000
408	A	408	ALA	0	0.018	0.005	10.223	0.099	0.099	0.000	0.000	0.000	0.000
409	A	409	ALA	0	0.000	0.015	13.048	0.002	0.002	0.000	0.000	0.000	0.000
410	A	410	LEU	0	0.044	0.025	7.150	0.008	0.008	0.000	0.000	0.000	0.000
411	A	411	ALA	0	-0.002	0.032	10.725	0.011	0.011	0.000	0.000	0.000	0.000
412	A	412	CYS	0	-0.044	-0.008	11.738	-0.048	-0.048	0.000	0.000	0.000	0.000
413	A	413	CYS	0	0.006	0.004	14.037	-0.050	-0.050	0.000	0.000	0.000	0.000
414	A	414	THR	0	-0.043	-0.050	9.744	0.028	0.028	0.000	0.000	0.000	0.000
415	A	415	GLY	0	-0.012	-0.010	12.722	-0.026	-0.026	0.000	0.000	0.000	0.000
416	A	416	GLN	0	-0.072	-0.033	9.160	-0.096	-0.096	0.000	0.000	0.000	0.000
417	A	417	ASP	-1	-0.902	-0.956	7.859	0.908	0.908	0.000	0.000	0.000	0.000
418	A	418	ALA	0	-0.014	0.000	6.541	0.841	0.841	0.000	0.000	0.000	0.000
419	A	419	PRO	0	-0.042	-0.028	2.329	-1.633	-0.693	1.801	-1.045	-1.697	0.000
420	A	420	LEU	0	0.032	0.030	4.471	-0.516	-0.422	0.000	-0.013	-0.082	0.000
421	A	421	ASN	0	0.025	0.005	5.732	-0.638	-0.638	0.000	0.000	0.000	0.000
422	A	422	GLY	0	0.001	0.011	7.713	-0.322	-0.322	0.000	0.000	0.000	0.000
423	A	423	MET	0	-0.066	-0.027	9.447	0.017	0.017	0.000	0.000	0.000	0.000
424	A	424	SER	0	-0.009	-0.018	12.650	0.063	0.063	0.000	0.000	0.000	0.000
425	A	425	ASP	-1	-0.853	-0.923	15.712	-0.071	-0.071	0.000	0.000	0.000	0.000
426	A	426	VAL	0	-0.051	-0.002	11.954	-0.007	-0.007	0.000	0.000	0.000	0.000
427	A	427	TYR	0	-0.033	-0.041	12.274	0.002	0.002	0.000	0.000	0.000	0.000
428	A	428	VAL	0	0.043	0.020	11.100	-0.001	-0.001	0.000	0.000	0.000	0.000
429	A	429	THR	0	-0.034	-0.014	13.628	0.026	0.026	0.000	0.000	0.000	0.000
430	A	430	TYR	0	0.042	0.021	15.223	-0.004	-0.004	0.000	0.000	0.000	0.000
431	A	431	PRO	0	0.045	0.013	19.530	0.002	0.002	0.000	0.000	0.000	0.000
432	A	432	ASP	-1	-0.836	-0.913	22.526	0.100	0.100	0.000	0.000	0.000	0.000
433	A	433	LEU	0	-0.094	-0.061	20.634	0.002	0.002	0.000	0.000	0.000	0.000
434	A	434	LEU	0	-0.028	-0.009	20.622	0.014	0.014	0.000	0.000	0.000	0.000
435	A	435	GLU	-1	-0.866	-0.917	23.332	0.087	0.087	0.000	0.000	0.000	0.000
436	A	436	PHE	0	-0.075	-0.035	23.913	0.011	0.011	0.000	0.000	0.000	0.000
437	A	437	ASP	-1	-0.917	-0.965	27.368	0.082	0.082	0.000	0.000	0.000	0.000
438	A	438	ALA	0	0.039	0.030	26.988	-0.005	-0.005	0.000	0.000	0.000	0.000
439	A	439	VAL	0	0.000	-0.006	28.730	0.006	0.006	0.000	0.000	0.000	0.000
440	A	440	THR	0	-0.074	-0.039	26.965	0.002	0.002	0.000	0.000	0.000	0.000
441	A	441	GLN	0	0.025	0.008	29.756	-0.001	-0.001	0.000	0.000	0.000	0.000
442	A	442	VAL	0	0.035	0.013	28.720	0.001	0.001	0.000	0.000	0.000	0.000
443	A	443	PRO	0	-0.008	-0.017	31.360	-0.003	-0.003	0.000	0.000	0.000	0.000
444	A	444	ILE	0	-0.086	-0.057	33.353	0.003	0.003	0.000	0.000	0.000	0.000
445	A	445	THR	0	-0.047	-0.014	35.618	-0.003	-0.003	0.000	0.000	0.000	0.000
446	A	446	VAL	0	0.027	-0.001	38.660	0.001	0.001	0.000	0.000	0.000	0.000
447	A	447	ILE	0	-0.065	-0.014	39.667	-0.002	-0.002	0.000	0.000	0.000	0.000
448	A	448	GLU	-1	-0.969	-0.911	41.106	0.046	0.046	0.000	0.000	0.000	0.000
449	A	449	PRO	0	0.019	-0.004	41.730	0.002	0.002	0.000	0.000	0.000	0.000
450	A	450	ALA	0	-0.081	-0.032	39.923	0.000	0.000	0.000	0.000	0.000	0.000
451	A	451	GLY	0	0.003	0.013	40.467	0.001	0.001	0.000	0.000	0.000	0.000
452	A	452	TYR	0	-0.020	-0.010	33.562	0.003	0.003	0.000	0.000	0.000	0.000
453	A	453	ASN	0	-0.023	-0.008	35.074	-0.006	-0.006	0.000	0.000	0.000	0.000
454	A	454	ILE	0	-0.022	-0.027	37.564	0.001	0.001	0.000	0.000	0.000	0.000
455	A	455	VAL	0	-0.020	-0.004	38.447	-0.002	-0.002	0.000	0.000	0.000	0.000
456	A	456	ASP	-1	-0.870	-0.935	39.516	0.046	0.046	0.000	0.000	0.000	0.000
457	A	457	ASP	-1	-0.928	-0.955	39.681	0.044	0.044	0.000	0.000	0.000	0.000
458	A	458	HIS	0	0.013	0.010	34.616	0.003	0.003	0.000	0.000	0.000	0.000
459	A	459	LEU	0	-0.051	0.002	32.009	-0.001	-0.001	0.000	0.000	0.000	0.000
460	A	460	VAL	0	0.016	0.000	33.161	0.003	0.003	0.000	0.000	0.000	0.000
461	A	461	VAL	0	-0.020	-0.022	28.603	0.002	0.002	0.000	0.000	0.000	0.000
462	A	462	VAL	0	0.030	0.020	29.376	-0.002	-0.002	0.000	0.000	0.000	0.000
463	A	463	GLY	0	0.022	0.028	25.521	0.006	0.006	0.000	0.000	0.000	0.000
464	A	464	VAL	0	-0.014	-0.016	19.566	-0.002	-0.002	0.000	0.000	0.000	0.000
465	A	465	PRO	0	-0.006	0.044	22.193	0.002	0.002	0.000	0.000	0.000	0.000
466	A	466	VAL	0	0.004	-0.015	21.419	0.013	0.013	0.000	0.000	0.000	0.000
467	A	467	ALA	0	-0.029	-0.011	20.041	-0.010	-0.010	0.000	0.000	0.000	0.000
468	A	468	CYS	0	-0.044	0.023	16.950	-0.001	-0.001	0.000	0.000	0.000	0.000
469	A	469	SER	0	0.015	0.018	18.575	-0.009	-0.009	0.000	0.000	0.000	0.000
470	A	470	PRO	0	-0.002	-0.007	17.103	0.018	0.018	0.000	0.000	0.000	0.000
471	A	471	TYR	0	0.023	-0.011	17.955	0.004	0.004	0.000	0.000	0.000	0.000
472	A	472	MET	0	-0.018	0.007	13.036	-0.010	-0.010	0.000	0.000	0.000	0.000
473	A	473	ILE	0	-0.015	-0.026	10.856	0.013	0.013	0.000	0.000	0.000	0.000
474	A	474	PHE	0	0.018	-0.003	13.824	0.009	0.009	0.000	0.000	0.000	0.000
475	A	475	PRO	0	-0.027	0.007	14.019	-0.010	-0.010	0.000	0.000	0.000	0.000
476	A	476	VAL	0	-0.030	0.007	12.936	0.016	0.016	0.000	0.000	0.000	0.000
477	A	477	ALA	0	0.075	0.004	15.517	-0.046	-0.046	0.000	0.000	0.000	0.000
478	A	478	ALA	0	-0.012	0.024	17.883	0.018	0.018	0.000	0.000	0.000	0.000
479	A	479	PHE	0	-0.087	-0.070	18.760	-0.025	-0.025	0.000	0.000	0.000	0.000
480	A	480	ASP	-1	-0.842	-0.904	20.792	0.276	0.276	0.000	0.000	0.000	0.000
481	A	481	THR	0	-0.083	-0.045	23.216	-0.023	-0.023	0.000	0.000	0.000	0.000
482	A	482	ALA	0	0.035	0.001	24.380	0.010	0.010	0.000	0.000	0.000	0.000
483	A	483	ASN	0	0.015	-0.052	22.165	-0.014	-0.014	0.000	0.000	0.000	0.000
484	A	484	PRO	0	0.044	0.018	24.325	0.007	0.007	0.000	0.000	0.000	0.000
485	A	485	TYR	0	-0.029	-0.005	18.710	0.003	0.003	0.000	0.000	0.000	0.000
486	A	486	CYS	0	-0.089	0.028	19.891	0.009	0.009	0.000	0.000	0.000	0.000
487	A	487	GLY	0	0.070	0.050	21.791	-0.007	-0.007	0.000	0.000	0.000	0.000
488	A	488	ASN	0	-0.065	-0.050	22.679	-0.010	-0.010	0.000	0.000	0.000	0.000
489	A	489	PHE	0	0.047	0.038	26.287	0.006	0.006	0.000	0.000	0.000	0.000
490	A	490	VAL	0	0.018	0.010	28.757	-0.008	-0.008	0.000	0.000	0.000	0.000
491	A	491	ILE	0	-0.024	-0.001	32.529	0.003	0.003	0.000	0.000	0.000	0.000
492	A	492	LYS	1	0.906	0.943	32.833	-0.113	-0.113	0.000	0.000	0.000	0.000
493	A	493	ALA	0	0.002	-0.004	37.199	-0.001	-0.001	0.000	0.000	0.000	0.000
494	A	494	ALA	0	0.029	0.028	39.832	0.002	0.002	0.000	0.000	0.000	0.000
495	A	495	ASN	0	-0.008	0.004	39.360	0.000	0.000	0.000	0.000	0.000	0.000
496	A	496	LYS	1	0.935	0.965	41.987	-0.060	-0.060	0.000	0.000	0.000	0.000
497	A	497	TYR	0	0.030	0.012	43.243	0.001	0.001	0.000	0.000	0.000	0.000
498	A	498	LEU	0	-0.013	-0.014	47.295	-0.003	-0.003	0.000	0.000	0.000	0.000
499	A	499	ARG	1	0.969	0.967	49.860	-0.039	-0.039	0.000	0.000	0.000	0.000
500	A	500	LYS	1	0.931	0.968	49.374	-0.045	-0.045	0.000	0.000	0.000	0.000
501	A	501	GLY	0	0.005	0.004	45.721	0.001	0.001	0.000	0.000	0.000	0.000
502	A	502	ALA	0	-0.015	0.001	42.940	-0.002	-0.002	0.000	0.000	0.000	0.000
503	A	503	VAL	0	-0.014	0.003	41.756	0.001	0.001	0.000	0.000	0.000	0.000
504	A	504	TYR	0	0.003	-0.009	36.756	-0.002	-0.002	0.000	0.000	0.000	0.000
505	A	505	ASP	-1	-0.784	-0.883	34.406	0.092	0.092	0.000	0.000	0.000	0.000
506	A	506	LYS	1	0.762	0.912	31.709	-0.099	-0.099	0.000	0.000	0.000	0.000
507	A	507	LEU	0	0.018	0.014	27.140	0.002	0.002	0.000	0.000	0.000	0.000
508	A	508	GLU	-1	-0.819	-0.929	30.781	0.114	0.114	0.000	0.000	0.000	0.000
509	A	509	ALA	0	-0.008	0.003	33.256	-0.003	-0.003	0.000	0.000	0.000	0.000
510	A	510	TRP	0	0.000	-0.014	24.092	-0.002	-0.002	0.000	0.000	0.000	0.000
511	A	511	LYS	1	0.825	0.924	28.514	-0.125	-0.125	0.000	0.000	0.000	0.000
512	A	512	LEU	0	-0.012	-0.002	30.416	-0.001	-0.001	0.000	0.000	0.000	0.000
513	A	513	ALA	0	0.035	0.000	33.029	-0.002	-0.002	0.000	0.000	0.000	0.000
514	A	514	TRP	0	-0.023	-0.011	25.426	-0.006	-0.006	0.000	0.000	0.000	0.000
515	A	515	ALA	0	0.028	0.010	30.634	-0.002	-0.002	0.000	0.000	0.000	0.000
516	A	516	LEU	0	-0.058	-0.026	31.752	-0.006	-0.006	0.000	0.000	0.000	0.000
517	A	517	ARG	1	0.937	0.968	31.826	-0.094	-0.094	0.000	0.000	0.000	0.000
518	A	518	VAL	0	-0.047	-0.005	29.324	-0.006	-0.006	0.000	0.000	0.000	0.000
519	A	519	ALA	0	-0.008	-0.002	32.459	-0.003	-0.003	0.000	0.000	0.000	0.000
520	A	520	GLY	0	-0.043	-0.020	35.738	-0.005	-0.005	0.000	0.000	0.000	0.000
521	A	521	TYR	0	-0.007	-0.031	37.171	-0.006	-0.006	0.000	0.000	0.000	0.000
522	A	522	ASP	-1	-0.809	-0.908	37.252	0.076	0.076	0.000	0.000	0.000	0.000
523	A	523	THR	0	-0.020	-0.003	36.446	-0.002	-0.002	0.000	0.000	0.000	0.000
524	A	524	HIS	0	0.012	0.028	38.191	0.002	0.002	0.000	0.000	0.000	0.000
525	A	525	PHE	0	0.005	-0.004	36.552	0.000	0.000	0.000	0.000	0.000	0.000
526	A	526	LYS	1	0.934	0.966	40.712	-0.055	-0.055	0.000	0.000	0.000	0.000
527	A	527	VAL	0	0.017	0.015	37.820	-0.001	-0.001	0.000	0.000	0.000	0.000
528	A	528	TYR	0	-0.019	-0.001	39.839	-0.001	-0.001	0.000	0.000	0.000	0.000
529	A	529	GLY	0	0.055	0.038	41.108	-0.002	-0.002	0.000	0.000	0.000	0.000
530	A	530	ASP	-1	-0.987	-1.004	41.242	0.060	0.060	0.000	0.000	0.000	0.000
531	A	531	THR	0	0.116	0.056	36.169	-0.003	-0.003	0.000	0.000	0.000	0.000
532	A	532	HIS	1	0.825	0.964	36.478	-0.061	-0.061	0.000	0.000	0.000	0.000
533	A	533	GLY	0	0.047	0.016	36.111	-0.003	-0.003	0.000	0.000	0.000	0.000
534	A	534	LEU	0	0.001	-0.027	37.487	-0.004	-0.004	0.000	0.000	0.000	0.000
535	A	535	THR	0	-0.037	-0.004	38.239	0.002	0.002	0.000	0.000	0.000	0.000
536	A	536	LYS	1	0.915	0.940	37.457	-0.069	-0.069	0.000	0.000	0.000	0.000
537	A	537	PHE	0	-0.044	-0.031	32.287	0.002	0.002	0.000	0.000	0.000	0.000
538	A	538	TYR	0	0.039	0.033	28.645	-0.005	-0.005	0.000	0.000	0.000	0.000
539	A	539	ALA	0	0.039	0.012	29.669	0.006	0.006	0.000	0.000	0.000	0.000
540	A	540	ASP	-1	-0.841	-0.901	28.325	0.085	0.085	0.000	0.000	0.000	0.000
541	A	541	ASN	0	-0.110	-0.069	28.828	0.004	0.004	0.000	0.000	0.000	0.000
542	A	542	GLY	0	0.062	0.044	27.261	0.000	0.000	0.000	0.000	0.000	0.000
543	A	543	ASP	-1	-0.802	-0.907	23.571	0.130	0.130	0.000	0.000	0.000	0.000
544	A	544	THR	0	-0.151	-0.086	25.346	-0.001	-0.001	0.000	0.000	0.000	0.000
545	A	545	TRP	0	0.030	0.034	22.226	0.000	0.000	0.000	0.000	0.000	0.000
546	A	546	THR	0	-0.033	-0.027	26.421	-0.003	-0.003	0.000	0.000	0.000	0.000
547	A	547	HIS	0	0.081	0.041	23.579	0.001	0.001	0.000	0.000	0.000	0.000
548	A	548	ILE	0	-0.045	-0.007	24.706	-0.007	-0.007	0.000	0.000	0.000	0.000
549	A	549	PRO	0	-0.027	-0.021	27.664	-0.002	-0.002	0.000	0.000	0.000	0.000
550	A	550	GLU	-1	-0.740	-0.898	29.904	0.107	0.107	0.000	0.000	0.000	0.000
551	A	551	PHE	0	0.053	0.062	30.944	0.002	0.002	0.000	0.000	0.000	0.000
552	A	552	VAL	0	-0.108	-0.029	29.806	-0.002	-0.002	0.000	0.000	0.000	0.000
553	A	553	THR	0	-0.077	-0.087	27.326	0.004	0.004	0.000	0.000	0.000	0.000
554	A	554	ASP	-1	-0.843	-0.909	29.842	0.093	0.093	0.000	0.000	0.000	0.000
555	A	555	GLY	0	-0.013	-0.042	33.134	0.000	0.000	0.000	0.000	0.000	0.000
556	A	556	ASP	-1	-0.916	-0.944	34.055	0.071	0.071	0.000	0.000	0.000	0.000
557	A	557	VAL	0	0.004	0.018	35.629	-0.004	-0.004	0.000	0.000	0.000	0.000
558	A	558	MET	0	0.000	-0.051	35.278	0.007	0.007	0.000	0.000	0.000	0.000
559	A	559	GLU	-1	-0.901	-0.957	36.346	0.074	0.074	0.000	0.000	0.000	0.000
560	A	560	VAL	0	0.027	0.003	35.736	-0.002	-0.002	0.000	0.000	0.000	0.000
561	A	561	PHE	0	-0.060	-0.027	38.765	-0.002	-0.002	0.000	0.000	0.000	0.000
562	A	562	VAL	0	0.035	0.023	39.002	-0.002	-0.002	0.000	0.000	0.000	0.000
563	A	563	THR	0	-0.098	-0.073	41.002	-0.004	-0.004	0.000	0.000	0.000	0.000
564	A	564	ALA	0	-0.007	-0.018	43.302	0.001	0.001	0.000	0.000	0.000	0.000
565	A	565	ILE	0	0.019	0.018	40.131	0.001	0.001	0.000	0.000	0.000	0.000
566	A	566	GLU	-1	-0.904	-0.957	42.653	0.057	0.057	0.000	0.000	0.000	0.000
567	A	567	ARG	1	0.963	0.985	41.755	-0.049	-0.049	0.000	0.000	0.000	0.000
568	A	568	ARG	1	0.871	0.963	36.550	-0.073	-0.073	0.000	0.000	0.000	0.000
569	A	569	ALA	0	-0.003	-0.003	40.668	-0.002	-0.002	0.000	0.000	0.000	0.000
570	A	570	ARG	1	0.934	0.965	34.914	-0.064	-0.064	0.000	0.000	0.000	0.000
571	A	571	HIS	0	-0.020	0.012	38.968	0.001	0.001	0.000	0.000	0.000	0.000
572	A	572	PHE	0	-0.026	-0.021	36.044	-0.001	-0.001	0.000	0.000	0.000	0.000
573	A	573	VAL	0	0.037	0.027	36.483	-0.003	-0.003	0.000	0.000	0.000	0.000
574	A	574	GLU	-1	-0.935	-0.983	39.141	0.051	0.051	0.000	0.000	0.000	0.000
575	A	575	LEU	0	-0.018	-0.016	37.017	0.003	0.003	0.000	0.000	0.000	0.000
576	A	576	PRO	0	0.019	0.031	40.704	-0.003	-0.003	0.000	0.000	0.000	0.000
577	A	577	ARG	1	0.971	0.960	42.089	-0.052	-0.052	0.000	0.000	0.000	0.000
578	A	578	LEU	0	0.017	0.047	38.510	0.002	0.002	0.000	0.000	0.000	0.000
579	A	579	ASN	0	0.053	0.012	42.119	-0.001	-0.001	0.000	0.000	0.000	0.000
580	A	580	SER	0	-0.101	-0.070	43.443	-0.003	-0.003	0.000	0.000	0.000	0.000
581	A	581	PRO	0	0.056	0.018	46.228	0.001	0.001	0.000	0.000	0.000	0.000
582	A	582	ALA	0	-0.015	0.007	48.132	0.000	0.000	0.000	0.000	0.000	0.000
583	A	583	PHE	0	-0.037	-0.040	46.798	0.001	0.001	0.000	0.000	0.000	0.000
584	A	584	PHE	0	-0.008	0.026	39.428	0.001	0.001	0.000	0.000	0.000	0.000
585	A	585	ARG	1	0.883	0.924	42.029	-0.057	-0.057	0.000	0.000	0.000	0.000
586	A	586	SER	0	-0.015	0.010	38.029	0.002	0.002	0.000	0.000	0.000	0.000
587	A	587	VAL	0	0.006	-0.008	35.313	-0.001	-0.001	0.000	0.000	0.000	0.000
588	A	588	GLU	-1	-0.897	-0.951	31.207	0.111	0.111	0.000	0.000	0.000	0.000
589	A	589	VAL	0	-0.001	-0.010	29.408	-0.004	-0.004	0.000	0.000	0.000	0.000
590	A	590	SER	0	-0.036	-0.044	27.498	0.009	0.009	0.000	0.000	0.000	0.000
591	A	591	THR	0	-0.006	0.013	24.414	-0.014	-0.014	0.000	0.000	0.000	0.000
592	A	592	THR	0	0.010	0.006	22.951	0.009	0.009	0.000	0.000	0.000	0.000
593	A	593	ILE	0	0.014	0.006	18.531	-0.012	-0.012	0.000	0.000	0.000	0.000
594	A	594	TYR	0	-0.064	-0.038	22.152	-0.003	-0.003	0.000	0.000	0.000	0.000
595	A	595	ASP	-1	-0.956	-0.976	21.747	0.061	0.061	0.000	0.000	0.000	0.000
596	A	596	THR	0	0.014	0.032	16.835	0.009	0.009	0.000	0.000	0.000	0.000
597	A	597	HIS	0	0.016	0.000	18.589	-0.010	-0.010	0.000	0.000	0.000	0.000
598	A	598	VAL	0	0.029	0.016	16.387	0.014	0.014	0.000	0.000	0.000	0.000
599	A	599	GLN	0	-0.060	-0.042	19.289	-0.019	-0.019	0.000	0.000	0.000	0.000
600	A	600	ALA	0	0.015	0.017	20.777	0.009	0.009	0.000	0.000	0.000	0.000
601	A	601	GLY	0	0.058	0.027	22.639	-0.010	-0.010	0.000	0.000	0.000	0.000
602	A	602	ALA	0	-0.030	-0.017	26.207	0.002	0.002	0.000	0.000	0.000	0.000
603	A	603	HIS	0	0.005	-0.008	28.098	-0.002	-0.002	0.000	0.000	0.000	0.000
604	A	604	ALA	0	0.008	0.028	23.509	-0.005	-0.005	0.000	0.000	0.000	0.000
605	A	605	VAL	0	0.024	0.012	23.349	0.010	0.010	0.000	0.000	0.000	0.000
606	A	606	TYR	0	-0.050	-0.026	18.327	-0.007	-0.007	0.000	0.000	0.000	0.000
607	A	607	HIS	0	0.022	-0.003	19.571	0.012	0.012	0.000	0.000	0.000	0.000
608	A	608	ALA	0	0.049	0.025	15.573	-0.008	-0.008	0.000	0.000	0.000	0.000
609	A	609	SER	0	-0.012	-0.002	13.637	-0.025	-0.025	0.000	0.000	0.000	0.000
610	A	610	ARG	1	0.897	0.939	13.741	-0.022	-0.022	0.000	0.000	0.000	0.000
611	A	611	ILE	0	0.013	0.001	9.674	-0.013	-0.013	0.000	0.000	0.000	0.000
612	A	612	ASN	0	0.016	0.005	13.031	0.012	0.012	0.000	0.000	0.000	0.000
613	A	613	LEU	0	0.057	0.003	10.206	-0.050	-0.050	0.000	0.000	0.000	0.000
614	A	614	ASP	-1	-0.949	-0.964	13.216	-0.121	-0.121	0.000	0.000	0.000	0.000
615	A	615	TYR	0	-0.062	-0.046	16.159	-0.007	-0.007	0.000	0.000	0.000	0.000
616	A	616	VAL	0	-0.049	0.007	10.098	0.003	0.003	0.000	0.000	0.000	0.000
617	A	617	LYS	1	0.948	0.988	11.777	0.090	0.090	0.000	0.000	0.000	0.000
618	A	618	PRO	0	0.027	0.021	10.454	0.015	0.015	0.000	0.000	0.000	0.000
619	A	619	VAL	0	-0.016	0.002	13.084	0.092	0.092	0.000	0.000	0.000	0.000
620	A	620	SER	0	0.027	-0.001	15.647	-0.045	-0.045	0.000	0.000	0.000	0.000
621	A	621	THR	0	-0.004	-0.011	17.344	0.028	0.028	0.000	0.000	0.000	0.000
622	A	622	GLY	0	0.035	0.035	19.776	-0.021	-0.021	0.000	0.000	0.000	0.000
623	A	623	ILE	0	-0.023	-0.002	15.094	-0.016	-0.016	0.000	0.000	0.000	0.000
624	A	624	GLN	0	0.027	0.019	18.265	0.027	0.027	0.000	0.000	0.000	0.000
625	A	625	VAL	0	-0.023	-0.009	12.737	-0.031	-0.031	0.000	0.000	0.000	0.000
626	A	626	ILE	0	-0.040	-0.012	12.693	0.088	0.088	0.000	0.000	0.000	0.000
627	A	627	ASN	0	0.021	-0.021	12.175	-0.067	-0.067	0.000	0.000	0.000	0.000
628	A	628	ALA	0	-0.001	0.001	12.593	0.061	0.061	0.000	0.000	0.000	0.000
629	A	629	GLY	0	0.006	0.000	12.802	-0.056	-0.056	0.000	0.000	0.000	0.000
630	A	630	GLU	-1	-0.910	-0.951	13.408	-0.203	-0.203	0.000	0.000	0.000	0.000
631	A	631	LEU	0	0.104	0.018	13.730	-0.048	-0.048	0.000	0.000	0.000	0.000
632	A	632	LYS	1	0.986	1.036	14.628	0.168	0.168	0.000	0.000	0.000	0.000
633	A	633	ASN	0	-0.023	-0.017	13.940	0.030	0.030	0.000	0.000	0.000	0.000
634	A	634	TYR	0	-0.024	-0.026	11.179	-0.067	-0.067	0.000	0.000	0.000	0.000
635	A	635	TRP	0	-0.009	0.011	7.145	-0.176	-0.176	0.000	0.000	0.000	0.000
636	A	636	GLY	0	-0.001	-0.019	7.748	0.119	0.119	0.000	0.000	0.000	0.000
637	A	637	SER	0	0.008	0.006	5.756	0.065	0.065	0.000	0.000	0.000	0.000
638	A	638	VAL	0	0.004	0.013	7.696	-0.095	-0.095	0.000	0.000	0.000	0.000
639	A	639	ARG	1	0.959	0.976	10.368	-0.420	-0.420	0.000	0.000	0.000	0.000
640	A	640	ARG	1	0.959	0.998	12.747	-0.470	-0.470	0.000	0.000	0.000	0.000
641	A	641	THR	0	-0.063	-0.032	16.232	0.006	0.006	0.000	0.000	0.000	0.000
642	A	642	GLN	0	0.021	-0.006	18.784	-0.009	-0.009	0.000	0.000	0.000	0.000
643	A	643	GLN	0	-0.019	-0.010	21.561	-0.023	-0.023	0.000	0.000	0.000	0.000
644	A	644	GLY	0	0.097	0.059	20.864	-0.016	-0.016	0.000	0.000	0.000	0.000
645	A	645	LEU	0	-0.065	-0.027	15.556	0.025	0.025	0.000	0.000	0.000	0.000
646	A	646	GLY	0	0.043	0.037	15.832	-0.041	-0.041	0.000	0.000	0.000	0.000
647	A	647	VAL	0	-0.010	-0.021	12.014	0.068	0.068	0.000	0.000	0.000	0.000
648	A	648	VAL	0	-0.022	-0.004	11.562	-0.039	-0.039	0.000	0.000	0.000	0.000
649	A	649	GLY	0	0.006	0.014	11.333	0.018	0.018	0.000	0.000	0.000	0.000
650	A	650	LEU	0	0.045	-0.004	8.249	0.099	0.099	0.000	0.000	0.000	0.000
651	A	651	THR	0	-0.116	-0.033	9.935	0.067	0.067	0.000	0.000	0.000	0.000
652	A	652	NME	0	0.011	0.019	10.185	0.076	0.076	0.000	0.000	0.000	0.000

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