FMO DATABASE

FMODB ID: YQL12

Calculation Name: 7N6N-ABC-Xray89

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 7N6N

Chain ID: ABC

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-07-05

Reference: T. Ohyama, K. Kamisaka, C. Watanabe, T. Honma et. al., FMO-based interaction energy analysis of SARS-Cov-2 main protease and ligand complexes, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHLSideSolv
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	Waters within average of the temperature factors of receptor.
Procedure	Auto-FMO protocol ver. 1.20200406

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	619
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-13664591.537571
FMO2-HF: Nuclear repulsion	13419452.690705
FMO2-HF: Total energy	-245138.846866
FMO2-MP2: Total energy	-245832.100068

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:0:ACE )

Summations of interaction energy for fragment #1(A:0:ACE )

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.
-4.8	-6.413	9.51	-4.328	-3.57	-0.04

Interaction energy analysis for fragmet #1(A:0:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.062 / q_NPA : -0.038

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	2	GLY	0	0.064	0.038	3.830	1.112	1.779	-0.013	-0.305	-0.350	0.000
4	A	3	PHE	0	-0.030	-0.016	7.208	0.027	0.027	0.000	0.000	0.000	0.000
5	A	4	ARG	1	0.835	0.894	10.199	0.533	0.533	0.000	0.000	0.000	0.000
6	A	5	LYS	1	0.887	0.927	12.646	0.303	0.303	0.000	0.000	0.000	0.000
7	A	6	MET	0	-0.038	0.017	10.147	0.050	0.050	0.000	0.000	0.000	0.000
8	A	7	ALA	0	0.007	0.018	15.185	0.005	0.005	0.000	0.000	0.000	0.000
9	A	8	PHE	0	0.009	-0.007	17.037	-0.003	-0.003	0.000	0.000	0.000	0.000
10	A	9	PRO	0	0.009	0.009	17.279	0.003	0.003	0.000	0.000	0.000	0.000
11	A	10	SER	0	-0.008	-0.034	19.717	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	11	GLY	0	0.022	0.018	22.726	0.003	0.003	0.000	0.000	0.000	0.000
13	A	12	LYS	1	0.833	0.897	23.176	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	13	VAL	0	0.038	0.022	26.467	0.002	0.002	0.000	0.000	0.000	0.000
15	A	14	GLU	-1	-0.790	-0.886	24.585	-0.017	-0.017	0.000	0.000	0.000	0.000
16	A	15	GLY	0	-0.035	-0.006	28.930	0.002	0.002	0.000	0.000	0.000	0.000
17	A	16	CYS	0	-0.048	-0.016	31.453	0.002	0.002	0.000	0.000	0.000	0.000
18	A	17	MET	0	-0.043	0.005	31.262	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	18	VAL	0	-0.004	-0.004	34.111	0.003	0.003	0.000	0.000	0.000	0.000
20	A	19	GLN	0	-0.008	-0.009	37.682	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	20	VAL	0	-0.022	-0.013	39.932	0.002	0.002	0.000	0.000	0.000	0.000
22	A	21	THR	0	0.032	-0.002	42.819	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	22	CYS	0	-0.033	0.007	45.728	0.001	0.001	0.000	0.000	0.000	0.000
24	A	23	GLY	0	-0.028	-0.007	48.862	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	24	THR	0	0.025	-0.004	49.457	0.001	0.001	0.000	0.000	0.000	0.000
26	A	25	THR	0	-0.042	0.003	44.960	0.000	0.000	0.000	0.000	0.000	0.000
27	A	26	THR	0	-0.001	0.005	41.304	0.002	0.002	0.000	0.000	0.000	0.000
28	A	27	LEU	0	-0.005	0.010	39.703	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	28	ASN	0	-0.028	-0.021	35.767	0.004	0.004	0.000	0.000	0.000	0.000
30	A	29	GLY	0	0.015	0.000	37.783	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	30	LEU	0	-0.003	0.003	32.741	0.000	0.000	0.000	0.000	0.000	0.000
32	A	31	TRP	0	-0.014	-0.023	36.154	0.001	0.001	0.000	0.000	0.000	0.000
33	A	32	LEU	0	0.019	0.014	33.459	0.001	0.001	0.000	0.000	0.000	0.000
34	A	33	ASP	-1	-0.775	-0.869	37.414	-0.010	-0.010	0.000	0.000	0.000	0.000
35	A	34	ASP	-1	-0.852	-0.905	39.897	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	35	VAL	0	-0.018	-0.005	41.623	0.000	0.000	0.000	0.000	0.000	0.000
37	A	36	VAL	0	-0.018	-0.011	40.030	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	37	TYR	0	0.001	0.008	38.414	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	38	CYS	0	0.025	0.006	39.170	0.000	0.000	0.000	0.000	0.000	0.000
40	A	39	PRO	0	0.060	0.035	39.074	0.001	0.001	0.000	0.000	0.000	0.000
41	A	40	ARG	1	0.789	0.880	41.915	0.031	0.031	0.000	0.000	0.000	0.000
42	A	41	HIS	0	-0.022	-0.017	41.182	0.002	0.002	0.000	0.000	0.000	0.000
43	A	42	VAL	0	0.014	0.004	44.275	0.000	0.000	0.000	0.000	0.000	0.000
44	A	43	ILE	0	-0.037	-0.032	45.984	0.002	0.002	0.000	0.000	0.000	0.000
45	A	44	CYS	0	-0.027	0.007	48.614	0.001	0.001	0.000	0.000	0.000	0.000
46	A	45	THR	0	-0.003	-0.006	49.628	0.000	0.000	0.000	0.000	0.000	0.000
47	A	46	SER	0	0.028	-0.006	49.997	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	47	GLU	-1	-0.952	-0.959	51.371	-0.021	-0.021	0.000	0.000	0.000	0.000
49	A	48	ASP	-1	-0.891	-0.950	53.717	-0.022	-0.022	0.000	0.000	0.000	0.000
50	A	49	MET	0	0.025	-0.007	46.481	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	50	LEU	0	0.017	0.014	49.657	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	51	ASN	0	-0.045	-0.051	51.973	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	52	PRO	0	0.013	0.051	49.721	0.001	0.001	0.000	0.000	0.000	0.000
54	A	53	ASN	0	-0.033	-0.017	53.065	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	54	TYR	0	0.008	-0.041	47.368	0.001	0.001	0.000	0.000	0.000	0.000
56	A	55	GLU	-1	-0.869	-0.948	52.711	-0.017	-0.017	0.000	0.000	0.000	0.000
57	A	56	ASP	-1	-0.818	-0.881	55.190	-0.015	-0.015	0.000	0.000	0.000	0.000
58	A	57	LEU	0	-0.086	-0.047	52.787	0.001	0.001	0.000	0.000	0.000	0.000
59	A	58	LEU	0	0.002	-0.005	50.922	0.001	0.001	0.000	0.000	0.000	0.000
60	A	59	ILE	0	-0.012	0.010	54.081	0.001	0.001	0.000	0.000	0.000	0.000
61	A	60	ARG	1	0.824	0.894	57.680	0.016	0.016	0.000	0.000	0.000	0.000
62	A	61	LYS	1	0.845	0.951	51.809	0.017	0.017	0.000	0.000	0.000	0.000
63	A	62	SER	0	0.021	-0.010	55.204	0.000	0.000	0.000	0.000	0.000	0.000
64	A	63	ASN	0	0.005	-0.007	52.245	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	64	HIS	0	0.050	0.019	51.714	0.000	0.000	0.000	0.000	0.000	0.000
66	A	65	ASN	0	-0.031	-0.004	52.966	0.000	0.000	0.000	0.000	0.000	0.000
67	A	66	PHE	0	0.002	-0.002	47.579	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	67	LEU	0	0.010	0.008	46.419	0.001	0.001	0.000	0.000	0.000	0.000
69	A	68	VAL	0	0.039	0.037	42.236	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	69	GLN	0	-0.045	-0.029	41.907	0.001	0.001	0.000	0.000	0.000	0.000
71	A	70	ALA	0	0.041	0.029	38.454	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	71	GLY	0	0.039	0.017	38.118	0.002	0.002	0.000	0.000	0.000	0.000
73	A	72	ASN	0	-0.006	-0.009	38.653	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	73	VAL	0	-0.031	-0.003	41.132	0.001	0.001	0.000	0.000	0.000	0.000
75	A	74	GLN	0	-0.009	-0.008	43.053	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	75	LEU	0	-0.011	-0.005	41.078	0.001	0.001	0.000	0.000	0.000	0.000
77	A	76	ARG	1	0.875	0.927	45.694	0.002	0.002	0.000	0.000	0.000	0.000
78	A	77	VAL	0	0.034	0.024	47.142	0.000	0.000	0.000	0.000	0.000	0.000
79	A	78	ILE	0	-0.046	-0.040	49.374	0.001	0.001	0.000	0.000	0.000	0.000
80	A	79	GLY	0	-0.010	-0.009	50.453	0.000	0.000	0.000	0.000	0.000	0.000
81	A	80	HIS	1	0.859	0.949	49.264	0.013	0.013	0.000	0.000	0.000	0.000
82	A	81	SER	0	-0.008	0.012	48.821	0.000	0.000	0.000	0.000	0.000	0.000
83	A	82	MET	0	0.027	0.017	47.926	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	83	GLN	0	-0.015	-0.001	43.890	0.001	0.001	0.000	0.000	0.000	0.000
85	A	84	ASN	0	-0.049	-0.025	44.483	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	85	CYS	0	-0.038	-0.029	43.177	0.001	0.001	0.000	0.000	0.000	0.000
87	A	86	VAL	0	0.029	0.021	40.120	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	87	LEU	0	-0.029	-0.021	43.440	0.002	0.002	0.000	0.000	0.000	0.000
89	A	88	LYS	1	0.882	0.950	41.642	0.025	0.025	0.000	0.000	0.000	0.000
90	A	89	LEU	0	-0.013	-0.023	44.498	0.001	0.001	0.000	0.000	0.000	0.000
91	A	90	LYS	1	0.898	0.947	44.936	0.010	0.010	0.000	0.000	0.000	0.000
92	A	91	VAL	0	-0.013	-0.014	43.341	0.000	0.000	0.000	0.000	0.000	0.000
93	A	92	ASP	-1	-0.819	-0.902	46.641	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	93	THR	0	-0.055	-0.023	43.010	0.002	0.002	0.000	0.000	0.000	0.000
95	A	94	ALA	0	0.007	-0.011	41.383	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	95	ASN	0	-0.026	-0.035	34.940	0.005	0.005	0.000	0.000	0.000	0.000
97	A	96	PRO	0	-0.016	-0.011	37.083	0.000	0.000	0.000	0.000	0.000	0.000
98	A	97	LYS	1	0.872	0.925	30.504	-0.014	-0.014	0.000	0.000	0.000	0.000
99	A	98	THR	0	0.024	0.025	32.515	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	99	PRO	0	-0.023	-0.007	29.475	0.003	0.003	0.000	0.000	0.000	0.000
101	A	100	LYS	1	0.864	0.915	28.253	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	101	TYR	0	-0.048	-0.024	30.208	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	102	LYS	1	0.894	0.934	29.311	0.046	0.046	0.000	0.000	0.000	0.000
104	A	103	PHE	0	-0.006	0.001	32.667	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	104	VAL	0	-0.016	-0.009	30.301	0.001	0.001	0.000	0.000	0.000	0.000
106	A	105	ARG	1	0.821	0.881	33.776	0.048	0.048	0.000	0.000	0.000	0.000
107	A	106	ILE	0	-0.036	-0.011	29.142	0.000	0.000	0.000	0.000	0.000	0.000
108	A	107	GLN	0	0.028	0.001	31.488	0.002	0.002	0.000	0.000	0.000	0.000
109	A	108	PRO	0	-0.012	-0.011	30.710	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	109	GLY	0	0.014	0.018	27.877	0.000	0.000	0.000	0.000	0.000	0.000
111	A	110	GLN	0	-0.039	-0.022	25.855	-0.010	-0.010	0.000	0.000	0.000	0.000
112	A	111	THR	0	-0.037	-0.050	21.340	0.012	0.012	0.000	0.000	0.000	0.000
113	A	112	PHE	0	0.002	0.021	23.905	0.005	0.005	0.000	0.000	0.000	0.000
114	A	113	SER	0	0.018	0.001	21.295	-0.011	-0.011	0.000	0.000	0.000	0.000
115	A	114	VAL	0	-0.018	-0.005	23.580	0.013	0.013	0.000	0.000	0.000	0.000
116	A	115	LEU	0	0.004	0.002	25.321	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	116	ALA	0	0.019	0.016	27.138	0.006	0.006	0.000	0.000	0.000	0.000
118	A	117	CYS	0	-0.050	-0.004	29.204	0.004	0.004	0.000	0.000	0.000	0.000
119	A	118	TYR	0	0.067	0.028	31.200	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	119	ASN	0	-0.024	-0.018	35.089	0.003	0.003	0.000	0.000	0.000	0.000
121	A	120	GLY	0	0.029	0.011	36.322	0.003	0.003	0.000	0.000	0.000	0.000
122	A	121	SER	0	-0.045	0.001	32.787	0.003	0.003	0.000	0.000	0.000	0.000
123	A	122	PRO	0	-0.015	-0.036	28.217	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	123	SER	0	-0.023	-0.019	28.770	0.004	0.004	0.000	0.000	0.000	0.000
125	A	124	GLY	0	-0.009	-0.009	24.870	0.000	0.000	0.000	0.000	0.000	0.000
126	A	125	VAL	0	-0.024	-0.001	20.816	0.002	0.002	0.000	0.000	0.000	0.000
127	A	126	TYR	0	0.026	0.003	21.041	-0.012	-0.012	0.000	0.000	0.000	0.000
128	A	127	GLN	0	0.076	0.059	19.685	0.022	0.022	0.000	0.000	0.000	0.000
129	A	128	CYS	0	-0.028	-0.001	21.809	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	129	ALA	0	0.061	0.028	24.471	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	130	MET	0	-0.030	0.010	26.168	0.008	0.008	0.000	0.000	0.000	0.000
132	A	131	ARG	1	0.832	0.900	26.985	0.123	0.123	0.000	0.000	0.000	0.000
133	A	132	PRO	0	0.023	0.002	31.029	0.008	0.008	0.000	0.000	0.000	0.000
134	A	133	ASN	0	-0.051	0.001	34.045	0.004	0.004	0.000	0.000	0.000	0.000
135	A	134	PHE	0	-0.032	-0.045	34.717	0.005	0.005	0.000	0.000	0.000	0.000
136	A	135	THR	0	-0.045	-0.020	34.301	0.003	0.003	0.000	0.000	0.000	0.000
137	A	136	ILE	0	0.029	0.007	29.352	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	137	LYS	1	0.888	0.944	27.777	0.096	0.096	0.000	0.000	0.000	0.000
139	A	138	GLY	0	0.016	0.011	27.593	-0.008	-0.008	0.000	0.000	0.000	0.000
140	A	139	SER	0	-0.086	-0.073	27.850	0.000	0.000	0.000	0.000	0.000	0.000
141	A	140	PHE	0	0.008	0.012	29.808	0.001	0.001	0.000	0.000	0.000	0.000
142	A	141	LEU	0	0.067	0.052	32.668	0.001	0.001	0.000	0.000	0.000	0.000
143	A	142	ASN	0	0.036	-0.002	35.494	0.000	0.000	0.000	0.000	0.000	0.000
144	A	143	GLY	0	0.028	0.018	38.458	0.002	0.002	0.000	0.000	0.000	0.000
145	A	144	SER	0	-0.029	-0.016	33.712	0.001	0.001	0.000	0.000	0.000	0.000
146	A	145	SER	0	-0.004	-0.023	34.977	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	146	GLY	0	0.001	-0.010	36.645	0.003	0.003	0.000	0.000	0.000	0.000
148	A	147	SER	0	-0.053	-0.026	31.105	0.001	0.001	0.000	0.000	0.000	0.000
149	A	148	VAL	0	0.004	-0.002	29.934	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	149	GLY	0	-0.035	-0.038	27.899	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	150	PHE	0	-0.044	-0.040	23.236	0.006	0.006	0.000	0.000	0.000	0.000
152	A	151	ASN	0	0.037	0.000	23.216	-0.018	-0.018	0.000	0.000	0.000	0.000
153	A	152	ILE	0	-0.033	-0.013	21.458	0.012	0.012	0.000	0.000	0.000	0.000
154	A	153	ASP	-1	-0.839	-0.914	22.480	-0.062	-0.062	0.000	0.000	0.000	0.000
155	A	154	TYR	0	-0.018	-0.008	23.377	0.004	0.004	0.000	0.000	0.000	0.000
156	A	155	ASP	-1	-0.824	-0.891	24.336	0.010	0.010	0.000	0.000	0.000	0.000
157	A	156	CYS	0	-0.020	-0.001	25.678	0.004	0.004	0.000	0.000	0.000	0.000
158	A	157	VAL	0	-0.001	-0.011	26.367	-0.007	-0.007	0.000	0.000	0.000	0.000
159	A	158	SER	0	-0.024	-0.013	27.450	0.004	0.004	0.000	0.000	0.000	0.000
160	A	159	PHE	0	0.038	0.002	28.680	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	160	CYS	0	0.023	0.011	29.157	0.001	0.001	0.000	0.000	0.000	0.000
162	A	161	TYR	0	-0.028	0.014	30.678	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	162	MET	0	0.032	0.043	32.389	0.002	0.002	0.000	0.000	0.000	0.000
164	A	163	HIS	0	-0.010	-0.010	33.293	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	164	HIS	0	-0.022	-0.023	35.227	0.007	0.007	0.000	0.000	0.000	0.000
166	A	165	MET	0	-0.017	-0.002	38.191	0.003	0.003	0.000	0.000	0.000	0.000
167	A	166	GLU	-1	-0.784	-0.857	36.172	-0.061	-0.061	0.000	0.000	0.000	0.000
168	A	167	LEU	0	-0.026	-0.015	38.021	0.004	0.004	0.000	0.000	0.000	0.000
169	A	168	PRO	0	0.026	-0.002	39.202	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	169	THR	0	-0.052	-0.030	37.624	0.000	0.000	0.000	0.000	0.000	0.000
171	A	170	GLY	0	0.089	0.059	35.582	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	171	VAL	0	-0.089	-0.028	33.114	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	172	HIS	0	-0.019	-0.015	32.539	0.001	0.001	0.000	0.000	0.000	0.000
174	A	173	ALA	0	0.049	0.015	34.790	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	174	GLY	0	0.050	0.013	35.885	0.002	0.002	0.000	0.000	0.000	0.000
176	A	175	THR	0	-0.018	-0.008	36.833	0.000	0.000	0.000	0.000	0.000	0.000
177	A	176	ASP	-1	-0.728	-0.850	35.747	-0.045	-0.045	0.000	0.000	0.000	0.000
178	A	177	LEU	0	-0.020	-0.013	33.812	0.003	0.003	0.000	0.000	0.000	0.000
179	A	178	GLU	-1	-0.913	-0.947	37.483	-0.027	-0.027	0.000	0.000	0.000	0.000
180	A	179	GLY	0	-0.017	-0.002	40.173	0.002	0.002	0.000	0.000	0.000	0.000
181	A	180	ASN	0	0.006	-0.009	41.205	0.001	0.001	0.000	0.000	0.000	0.000
182	A	181	PHE	0	0.059	0.016	39.885	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	182	TYR	0	-0.066	-0.020	33.672	0.000	0.000	0.000	0.000	0.000	0.000
184	A	183	GLY	0	0.043	0.016	38.241	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	184	PRO	0	-0.069	-0.037	40.205	0.002	0.002	0.000	0.000	0.000	0.000
186	A	185	PHE	0	-0.030	-0.010	38.216	0.002	0.002	0.000	0.000	0.000	0.000
187	A	186	VAL	0	0.019	0.002	43.117	0.002	0.002	0.000	0.000	0.000	0.000
188	A	187	ASP	-1	-0.710	-0.818	43.725	-0.033	-0.033	0.000	0.000	0.000	0.000
189	A	188	ARG	1	0.878	0.930	45.014	0.033	0.033	0.000	0.000	0.000	0.000
190	A	189	GLN	0	0.078	0.062	45.757	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	190	THR	0	-0.019	-0.019	47.230	0.001	0.001	0.000	0.000	0.000	0.000
192	A	191	ALA	0	0.008	0.008	46.706	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	192	GLN	0	-0.025	-0.011	43.894	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	193	ALA	0	0.023	0.002	42.436	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	194	ALA	0	0.019	0.017	37.763	0.001	0.001	0.000	0.000	0.000	0.000
196	A	195	GLY	0	0.013	0.011	39.905	0.001	0.001	0.000	0.000	0.000	0.000
197	A	196	THR	0	0.021	0.000	38.565	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	197	ASP	-1	-0.885	-0.948	32.754	-0.094	-0.094	0.000	0.000	0.000	0.000
199	A	198	THR	0	-0.051	0.000	32.791	0.001	0.001	0.000	0.000	0.000	0.000
200	A	199	THR	0	-0.010	-0.018	27.453	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	200	ILE	0	-0.001	0.005	26.493	0.002	0.002	0.000	0.000	0.000	0.000
202	A	201	THR	0	0.036	-0.009	26.186	-0.018	-0.018	0.000	0.000	0.000	0.000
203	A	202	VAL	0	-0.032	-0.023	24.538	-0.013	-0.013	0.000	0.000	0.000	0.000
204	A	203	ASN	0	0.008	-0.015	22.402	-0.014	-0.014	0.000	0.000	0.000	0.000
205	A	204	VAL	0	0.005	0.019	21.209	-0.027	-0.027	0.000	0.000	0.000	0.000
206	A	205	LEU	0	-0.012	-0.011	21.047	-0.025	-0.025	0.000	0.000	0.000	0.000
207	A	206	ALA	0	-0.002	0.000	19.020	-0.020	-0.020	0.000	0.000	0.000	0.000
208	A	207	TRP	0	0.001	0.002	16.615	-0.039	-0.039	0.000	0.000	0.000	0.000
209	A	208	LEU	0	0.014	-0.001	16.321	-0.054	-0.054	0.000	0.000	0.000	0.000
210	A	209	TYR	0	-0.016	-0.032	16.316	-0.027	-0.027	0.000	0.000	0.000	0.000
211	A	210	ALA	0	0.038	0.025	12.664	-0.053	-0.053	0.000	0.000	0.000	0.000
212	A	211	ALA	0	-0.005	0.003	11.679	-0.169	-0.169	0.000	0.000	0.000	0.000
213	A	212	VAL	0	-0.013	-0.007	12.560	-0.069	-0.069	0.000	0.000	0.000	0.000
214	A	213	ILE	0	-0.058	-0.028	8.590	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	214	ASN	0	-0.025	-0.028	7.591	-0.596	-0.596	0.000	0.000	0.000	0.000
216	A	215	GLY	0	0.002	0.018	8.941	-0.054	-0.054	0.000	0.000	0.000	0.000
217	A	216	ASP	-1	-0.871	-0.938	11.232	-0.336	-0.336	0.000	0.000	0.000	0.000
218	A	217	ARG	1	0.941	0.959	13.463	0.396	0.396	0.000	0.000	0.000	0.000
219	A	218	TRP	0	-0.050	-0.032	17.067	0.055	0.055	0.000	0.000	0.000	0.000
220	A	219	PHE	0	0.015	0.009	17.186	0.028	0.028	0.000	0.000	0.000	0.000
221	A	220	LEU	0	-0.010	0.016	18.329	0.011	0.011	0.000	0.000	0.000	0.000
222	A	221	ASN	0	-0.019	-0.029	22.210	0.008	0.008	0.000	0.000	0.000	0.000
223	A	222	ARG	1	0.906	0.950	25.710	0.089	0.089	0.000	0.000	0.000	0.000
224	A	223	PHE	0	-0.055	-0.016	28.127	0.009	0.009	0.000	0.000	0.000	0.000
225	A	224	THR	0	0.075	0.033	28.287	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	225	THR	0	-0.044	-0.020	30.007	0.007	0.007	0.000	0.000	0.000	0.000
227	A	226	THR	0	0.009	0.002	32.303	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	227	LEU	0	0.100	0.041	31.168	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	228	ASN	0	0.021	0.004	33.543	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	229	ASP	-1	-0.845	-0.925	36.076	-0.081	-0.081	0.000	0.000	0.000	0.000
231	A	230	PHE	0	0.020	0.011	28.570	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	231	ASN	0	0.013	-0.002	33.389	-0.006	-0.006	0.000	0.000	0.000	0.000
233	A	232	LEU	0	-0.017	0.000	35.040	0.001	0.001	0.000	0.000	0.000	0.000
234	A	233	VAL	0	-0.014	-0.014	33.461	0.002	0.002	0.000	0.000	0.000	0.000
235	A	234	ALA	0	0.029	0.008	32.045	0.000	0.000	0.000	0.000	0.000	0.000
236	A	235	MET	0	-0.005	-0.003	33.588	0.000	0.000	0.000	0.000	0.000	0.000
237	A	236	LYS	1	0.872	0.946	37.056	0.072	0.072	0.000	0.000	0.000	0.000
238	A	237	TYR	0	-0.006	-0.011	32.978	0.004	0.004	0.000	0.000	0.000	0.000
239	A	238	ASN	0	-0.017	-0.003	33.555	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	239	TYR	0	0.037	0.016	26.809	-0.012	-0.012	0.000	0.000	0.000	0.000
241	A	240	GLU	-1	-0.829	-0.906	30.344	-0.107	-0.107	0.000	0.000	0.000	0.000
242	A	241	PRO	0	-0.062	-0.031	31.785	-0.006	-0.006	0.000	0.000	0.000	0.000
243	A	242	LEU	0	0.018	0.012	27.350	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	243	THR	0	-0.010	-0.024	31.450	0.007	0.007	0.000	0.000	0.000	0.000
245	A	244	GLN	0	-0.004	-0.022	31.089	-0.006	-0.006	0.000	0.000	0.000	0.000
246	A	245	ASP	-1	-0.800	-0.887	30.736	-0.077	-0.077	0.000	0.000	0.000	0.000
247	A	246	HIS	0	0.021	0.011	27.850	-0.007	-0.007	0.000	0.000	0.000	0.000
248	A	247	VAL	0	-0.034	-0.017	26.482	-0.013	-0.013	0.000	0.000	0.000	0.000
249	A	248	ASP	-1	-0.836	-0.915	26.299	-0.087	-0.087	0.000	0.000	0.000	0.000
250	A	249	ILE	0	-0.102	-0.059	23.323	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	250	LEU	0	-0.026	-0.014	21.552	-0.014	-0.014	0.000	0.000	0.000	0.000
252	A	251	GLY	0	0.040	0.034	21.543	-0.014	-0.014	0.000	0.000	0.000	0.000
253	A	252	PRO	0	-0.012	-0.010	19.584	-0.007	-0.007	0.000	0.000	0.000	0.000
254	A	253	LEU	0	0.026	0.016	15.478	-0.010	-0.010	0.000	0.000	0.000	0.000
255	A	254	SER	0	-0.049	-0.030	17.469	-0.014	-0.014	0.000	0.000	0.000	0.000
256	A	255	ALA	0	-0.024	-0.026	19.590	0.000	0.000	0.000	0.000	0.000	0.000
257	A	256	GLN	0	-0.062	-0.021	12.291	-0.052	-0.052	0.000	0.000	0.000	0.000
258	A	257	THR	0	-0.035	-0.034	14.042	-0.005	-0.005	0.000	0.000	0.000	0.000
259	A	258	GLY	0	-0.014	0.004	15.985	0.004	0.004	0.000	0.000	0.000	0.000
260	A	259	ILE	0	-0.023	0.001	18.382	0.013	0.013	0.000	0.000	0.000	0.000
261	A	260	ALA	0	0.061	0.061	21.057	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	261	VAL	0	0.067	0.028	23.727	-0.008	-0.008	0.000	0.000	0.000	0.000
263	A	262	LEU	0	-0.032	-0.033	24.996	-0.004	-0.004	0.000	0.000	0.000	0.000
264	A	263	ASP	-1	-0.816	-0.909	24.152	-0.124	-0.124	0.000	0.000	0.000	0.000
265	A	264	MET	0	-0.009	0.015	18.270	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	265	CYS	0	-0.027	0.007	23.849	0.001	0.001	0.000	0.000	0.000	0.000
267	A	266	ALA	0	-0.003	-0.002	27.265	0.006	0.006	0.000	0.000	0.000	0.000
268	A	267	SER	0	-0.006	-0.004	23.599	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	268	LEU	0	-0.013	-0.016	24.600	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	269	LYS	1	0.812	0.910	26.163	0.099	0.099	0.000	0.000	0.000	0.000
271	A	270	GLU	-1	-0.888	-0.944	28.473	-0.113	-0.113	0.000	0.000	0.000	0.000
272	A	271	LEU	0	0.006	0.005	22.736	-0.004	-0.004	0.000	0.000	0.000	0.000
273	A	272	LEU	0	-0.066	-0.020	27.409	0.004	0.004	0.000	0.000	0.000	0.000
274	A	273	GLN	0	-0.072	-0.046	30.298	0.004	0.004	0.000	0.000	0.000	0.000
275	A	274	ASN	0	-0.034	0.001	29.897	0.013	0.013	0.000	0.000	0.000	0.000
276	A	275	GLY	0	0.033	0.033	29.098	0.004	0.004	0.000	0.000	0.000	0.000
277	A	276	MET	0	-0.045	-0.026	21.825	0.004	0.004	0.000	0.000	0.000	0.000
278	A	277	ASN	0	-0.009	-0.009	25.071	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	278	GLY	0	0.000	0.005	26.479	0.003	0.003	0.000	0.000	0.000	0.000
280	A	279	ARG	1	0.892	0.964	19.352	0.211	0.211	0.000	0.000	0.000	0.000
281	A	280	THR	0	0.011	0.003	18.183	0.012	0.012	0.000	0.000	0.000	0.000
282	A	281	ILE	0	-0.027	-0.008	16.824	-0.015	-0.015	0.000	0.000	0.000	0.000
283	A	282	LEU	0	-0.015	-0.014	11.624	0.001	0.001	0.000	0.000	0.000	0.000
284	A	283	GLY	0	-0.028	-0.003	14.653	0.002	0.002	0.000	0.000	0.000	0.000
285	A	284	SER	0	-0.021	-0.003	16.631	0.035	0.035	0.000	0.000	0.000	0.000
286	A	285	ALA	0	0.009	-0.006	19.810	-0.004	-0.004	0.000	0.000	0.000	0.000
287	A	286	LEU	0	-0.012	-0.001	22.631	0.017	0.017	0.000	0.000	0.000	0.000
288	A	287	LEU	0	0.000	-0.015	22.178	-0.023	-0.023	0.000	0.000	0.000	0.000
289	A	288	GLU	-1	-0.844	-0.897	19.359	-0.226	-0.226	0.000	0.000	0.000	0.000
290	A	289	ASP	-1	-0.735	-0.857	21.332	-0.170	-0.170	0.000	0.000	0.000	0.000
291	A	290	GLU	-1	-0.830	-0.911	21.430	-0.145	-0.145	0.000	0.000	0.000	0.000
292	A	291	PHE	0	-0.030	-0.020	15.408	-0.014	-0.014	0.000	0.000	0.000	0.000
293	A	292	THR	0	0.029	0.008	19.601	0.005	0.005	0.000	0.000	0.000	0.000
294	A	293	PRO	0	0.041	-0.008	19.029	-0.025	-0.025	0.000	0.000	0.000	0.000
295	A	294	PHE	0	0.039	0.021	17.991	-0.022	-0.022	0.000	0.000	0.000	0.000
296	A	295	ASP	-1	-0.738	-0.814	16.904	-0.216	-0.216	0.000	0.000	0.000	0.000
297	A	296	VAL	0	-0.002	0.000	13.533	-0.047	-0.047	0.000	0.000	0.000	0.000
298	A	297	VAL	0	0.027	0.021	12.923	-0.068	-0.068	0.000	0.000	0.000	0.000
299	A	298	ARG	1	0.828	0.909	12.890	0.186	0.186	0.000	0.000	0.000	0.000
300	A	299	GLN	0	0.024	0.012	10.052	-0.008	-0.008	0.000	0.000	0.000	0.000
301	A	300	CYS	0	-0.058	-0.034	8.483	-0.166	-0.166	0.000	0.000	0.000	0.000
302	A	301	SER	0	-0.051	-0.045	8.167	-0.022	-0.022	0.000	0.000	0.000	0.000
303	A	302	GLY	0	-0.007	0.010	9.510	0.108	0.108	0.000	0.000	0.000	0.000
304	A	303	VAL	0	-0.042	-0.014	10.160	0.079	0.079	0.000	0.000	0.000	0.000
305	A	304	THR	0	-0.029	-0.010	13.268	-0.029	-0.029	0.000	0.000	0.000	0.000
306	A	305	PHE	0	-0.048	-0.029	15.720	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	306	GLN	-1	-0.949	-0.965	19.386	0.031	0.031	0.000	0.000	0.000	0.000
308	B	0	ACE	0	-0.033	-0.038	36.594	0.001	0.001	0.000	0.000	0.000	0.000
309	B	1	SER	0	0.014	-0.012	34.448	-0.001	-0.001	0.000	0.000	0.000	0.000
310	B	2	GLY	0	0.023	0.007	30.955	-0.003	-0.003	0.000	0.000	0.000	0.000
311	B	3	PHE	0	-0.023	0.001	27.492	0.003	0.003	0.000	0.000	0.000	0.000
312	B	4	ARG	1	0.796	0.857	23.357	0.137	0.137	0.000	0.000	0.000	0.000
313	B	5	LYS	1	0.857	0.926	18.442	0.202	0.202	0.000	0.000	0.000	0.000
314	B	6	MET	0	-0.034	0.004	21.198	-0.006	-0.006	0.000	0.000	0.000	0.000
315	B	7	ALA	0	-0.006	0.012	18.362	0.001	0.001	0.000	0.000	0.000	0.000
316	B	8	PHE	0	0.021	-0.010	20.398	0.005	0.005	0.000	0.000	0.000	0.000
317	B	9	PRO	0	-0.013	-0.002	21.414	-0.004	-0.004	0.000	0.000	0.000	0.000
318	B	10	SER	0	-0.002	-0.025	19.321	0.003	0.003	0.000	0.000	0.000	0.000
319	B	11	GLY	0	0.035	0.022	21.190	0.014	0.014	0.000	0.000	0.000	0.000
320	B	12	LYS	1	0.840	0.900	23.938	0.009	0.009	0.000	0.000	0.000	0.000
321	B	13	VAL	0	0.018	0.008	18.175	0.010	0.010	0.000	0.000	0.000	0.000
322	B	14	GLU	-1	-0.774	-0.872	19.399	0.012	0.012	0.000	0.000	0.000	0.000
323	B	15	GLY	0	-0.051	-0.008	20.707	0.011	0.011	0.000	0.000	0.000	0.000
324	B	16	CYS	0	-0.045	-0.027	21.394	0.001	0.001	0.000	0.000	0.000	0.000
325	B	17	MET	0	-0.034	0.009	14.806	0.011	0.011	0.000	0.000	0.000	0.000
326	B	18	VAL	0	-0.010	-0.003	18.405	-0.011	-0.011	0.000	0.000	0.000	0.000
327	B	19	GLN	0	0.042	0.019	16.019	0.048	0.048	0.000	0.000	0.000	0.000
328	B	20	VAL	0	-0.036	-0.027	16.432	-0.032	-0.032	0.000	0.000	0.000	0.000
329	B	21	THR	0	0.019	-0.005	16.282	0.040	0.040	0.000	0.000	0.000	0.000
330	B	22	CYS	0	-0.021	0.002	17.483	-0.048	-0.048	0.000	0.000	0.000	0.000
331	B	23	GLY	0	-0.020	0.000	17.965	0.028	0.028	0.000	0.000	0.000	0.000
332	B	24	THR	0	0.016	-0.006	15.523	-0.028	-0.028	0.000	0.000	0.000	0.000
333	B	25	THR	0	-0.047	0.002	12.310	0.057	0.057	0.000	0.000	0.000	0.000
334	B	26	THR	0	0.032	0.016	12.788	-0.071	-0.071	0.000	0.000	0.000	0.000
335	B	27	LEU	0	-0.046	-0.014	11.358	0.109	0.109	0.000	0.000	0.000	0.000
336	B	28	ASN	0	0.008	0.008	10.701	-0.137	-0.137	0.000	0.000	0.000	0.000
337	B	29	GLY	0	-0.009	-0.016	14.109	0.024	0.024	0.000	0.000	0.000	0.000
338	B	30	LEU	0	0.010	0.015	17.157	-0.018	-0.018	0.000	0.000	0.000	0.000
339	B	31	TRP	0	-0.028	-0.027	19.341	0.000	0.000	0.000	0.000	0.000	0.000
340	B	32	LEU	0	-0.012	-0.007	22.882	-0.011	-0.011	0.000	0.000	0.000	0.000
341	B	33	ASP	-1	-0.801	-0.919	25.632	0.061	0.061	0.000	0.000	0.000	0.000
342	B	34	ASP	-1	-0.790	-0.882	28.419	0.079	0.079	0.000	0.000	0.000	0.000
343	B	35	VAL	0	-0.037	-0.021	25.540	0.005	0.005	0.000	0.000	0.000	0.000
344	B	36	VAL	0	0.016	0.013	20.263	-0.002	-0.002	0.000	0.000	0.000	0.000
345	B	37	TYR	0	0.002	0.015	19.789	0.006	0.006	0.000	0.000	0.000	0.000
346	B	38	CYS	0	0.038	0.021	15.973	-0.001	-0.001	0.000	0.000	0.000	0.000
347	B	39	PRO	0	0.026	0.016	12.045	-0.031	-0.031	0.000	0.000	0.000	0.000
348	B	40	ARG	1	0.828	0.904	15.128	-0.222	-0.222	0.000	0.000	0.000	0.000
349	B	41	HIS	0	0.005	-0.002	10.021	-0.128	-0.128	0.000	0.000	0.000	0.000
350	B	42	VAL	0	0.006	-0.001	14.749	0.040	0.040	0.000	0.000	0.000	0.000
351	B	43	ILE	0	-0.028	-0.024	15.790	-0.019	-0.019	0.000	0.000	0.000	0.000
352	B	44	CYS	0	-0.092	-0.039	15.898	-0.048	-0.048	0.000	0.000	0.000	0.000
353	B	45	THR	0	-0.024	-0.038	16.477	0.030	0.030	0.000	0.000	0.000	0.000
354	B	46	SER	0	0.015	-0.006	14.542	0.023	0.023	0.000	0.000	0.000	0.000
355	B	47	GLU	-1	-0.919	-0.963	15.144	0.308	0.308	0.000	0.000	0.000	0.000
356	B	48	ASP	-1	-0.790	-0.873	17.604	0.220	0.220	0.000	0.000	0.000	0.000
357	B	49	MET	0	-0.039	-0.018	12.412	-0.040	-0.040	0.000	0.000	0.000	0.000
358	B	50	LEU	0	0.035	0.036	15.597	0.015	0.015	0.000	0.000	0.000	0.000
359	B	51	ASN	0	-0.047	-0.039	17.483	-0.025	-0.025	0.000	0.000	0.000	0.000
360	B	52	PRO	0	0.001	0.026	17.659	-0.019	-0.019	0.000	0.000	0.000	0.000
361	B	53	ASN	0	0.018	0.006	20.757	-0.009	-0.009	0.000	0.000	0.000	0.000
362	B	54	TYR	0	0.030	-0.032	16.138	-0.001	-0.001	0.000	0.000	0.000	0.000
363	B	55	GLU	-1	-0.893	-0.943	22.787	0.133	0.133	0.000	0.000	0.000	0.000
364	B	56	ASP	-1	-0.850	-0.899	26.352	0.126	0.126	0.000	0.000	0.000	0.000
365	B	57	LEU	0	-0.016	-0.023	20.752	-0.004	-0.004	0.000	0.000	0.000	0.000
366	B	58	LEU	0	-0.022	-0.019	23.716	0.002	0.002	0.000	0.000	0.000	0.000
367	B	59	ILE	0	-0.021	-0.004	25.586	-0.007	-0.007	0.000	0.000	0.000	0.000
368	B	60	ARG	1	0.763	0.862	26.161	-0.136	-0.136	0.000	0.000	0.000	0.000
369	B	61	LYS	1	0.866	0.964	21.833	-0.215	-0.215	0.000	0.000	0.000	0.000
370	B	62	SER	0	0.022	-0.003	26.675	-0.013	-0.013	0.000	0.000	0.000	0.000
371	B	63	ASN	0	0.004	-0.014	27.142	0.015	0.015	0.000	0.000	0.000	0.000
372	B	64	HIS	0	0.028	0.008	27.211	0.011	0.011	0.000	0.000	0.000	0.000
373	B	65	ASN	0	0.001	0.012	23.877	-0.004	-0.004	0.000	0.000	0.000	0.000
374	B	66	PHE	0	-0.042	-0.012	21.355	0.020	0.020	0.000	0.000	0.000	0.000
375	B	67	LEU	0	0.000	0.001	21.480	-0.019	-0.019	0.000	0.000	0.000	0.000
376	B	68	VAL	0	0.040	0.014	20.921	0.020	0.020	0.000	0.000	0.000	0.000
377	B	69	GLN	0	-0.013	-0.007	20.678	-0.004	-0.004	0.000	0.000	0.000	0.000
378	B	70	ALA	0	0.028	0.011	21.189	0.008	0.008	0.000	0.000	0.000	0.000
379	B	71	GLY	0	0.028	0.017	22.110	-0.012	-0.012	0.000	0.000	0.000	0.000
380	B	72	ASN	0	0.016	-0.001	23.186	0.011	0.011	0.000	0.000	0.000	0.000
381	B	73	VAL	0	-0.041	-0.014	25.868	-0.003	-0.003	0.000	0.000	0.000	0.000
382	B	74	GLN	0	0.010	0.003	24.228	0.013	0.013	0.000	0.000	0.000	0.000
383	B	75	LEU	0	0.016	0.010	25.022	-0.009	-0.009	0.000	0.000	0.000	0.000
384	B	76	ARG	1	0.957	0.983	26.881	-0.074	-0.074	0.000	0.000	0.000	0.000
385	B	77	VAL	0	0.024	0.013	24.569	-0.003	-0.003	0.000	0.000	0.000	0.000
386	B	78	ILE	0	-0.071	-0.039	27.935	-0.003	-0.003	0.000	0.000	0.000	0.000
387	B	79	GLY	0	-0.009	-0.012	29.252	-0.007	-0.007	0.000	0.000	0.000	0.000
388	B	80	HIS	1	0.884	0.956	25.329	-0.131	-0.131	0.000	0.000	0.000	0.000
389	B	81	SER	0	-0.042	-0.002	26.639	-0.004	-0.004	0.000	0.000	0.000	0.000
390	B	82	MET	0	0.039	0.004	22.201	0.019	0.019	0.000	0.000	0.000	0.000
391	B	83	GLN	0	-0.025	-0.011	23.077	-0.010	-0.010	0.000	0.000	0.000	0.000
392	B	84	ASN	0	-0.011	0.007	22.055	0.009	0.009	0.000	0.000	0.000	0.000
393	B	85	CYS	0	-0.010	-0.003	17.067	0.000	0.000	0.000	0.000	0.000	0.000
394	B	86	VAL	0	-0.016	-0.002	17.059	0.043	0.043	0.000	0.000	0.000	0.000
395	B	87	LEU	0	-0.023	-0.020	18.901	-0.022	-0.022	0.000	0.000	0.000	0.000
396	B	88	LYS	1	0.929	0.949	20.900	-0.113	-0.113	0.000	0.000	0.000	0.000
397	B	89	LEU	0	-0.016	-0.012	20.969	-0.010	-0.010	0.000	0.000	0.000	0.000
398	B	90	LYS	1	0.824	0.906	24.676	-0.089	-0.089	0.000	0.000	0.000	0.000
399	B	91	VAL	0	0.004	0.006	25.748	0.005	0.005	0.000	0.000	0.000	0.000
400	B	92	ASP	-1	-0.888	-0.955	28.722	0.075	0.075	0.000	0.000	0.000	0.000
401	B	93	THR	0	-0.042	-0.016	30.873	-0.006	-0.006	0.000	0.000	0.000	0.000
402	B	94	ALA	0	0.008	-0.010	29.970	0.005	0.005	0.000	0.000	0.000	0.000
403	B	95	ASN	0	-0.026	-0.012	25.313	-0.009	-0.009	0.000	0.000	0.000	0.000
404	B	96	PRO	0	-0.012	-0.018	28.960	-0.004	-0.004	0.000	0.000	0.000	0.000
405	B	97	LYS	1	0.777	0.891	25.751	-0.067	-0.067	0.000	0.000	0.000	0.000
406	B	98	THR	0	0.040	0.040	27.110	0.002	0.002	0.000	0.000	0.000	0.000
407	B	99	PRO	0	-0.006	0.013	25.428	-0.005	-0.005	0.000	0.000	0.000	0.000
408	B	100	LYS	1	0.960	0.968	28.682	-0.016	-0.016	0.000	0.000	0.000	0.000
409	B	101	TYR	0	-0.018	0.019	25.692	-0.001	-0.001	0.000	0.000	0.000	0.000
410	B	102	LYS	1	0.993	0.984	25.992	-0.024	-0.024	0.000	0.000	0.000	0.000
411	B	103	PHE	0	-0.008	0.009	23.339	-0.001	-0.001	0.000	0.000	0.000	0.000
412	B	104	VAL	0	-0.025	-0.025	23.130	-0.005	-0.005	0.000	0.000	0.000	0.000
413	B	105	ARG	1	0.831	0.888	20.205	-0.070	-0.070	0.000	0.000	0.000	0.000
414	B	106	ILE	0	-0.015	0.005	18.243	-0.006	-0.006	0.000	0.000	0.000	0.000
415	B	107	GLN	0	-0.019	-0.023	21.796	0.004	0.004	0.000	0.000	0.000	0.000
416	B	108	PRO	0	-0.006	-0.016	20.229	-0.006	-0.006	0.000	0.000	0.000	0.000
417	B	109	GLY	0	0.000	0.008	20.796	0.003	0.003	0.000	0.000	0.000	0.000
418	B	110	GLN	0	0.010	0.003	22.241	-0.002	-0.002	0.000	0.000	0.000	0.000
419	B	111	THR	0	0.010	0.002	19.440	-0.002	-0.002	0.000	0.000	0.000	0.000
420	B	112	PHE	0	-0.025	0.001	13.977	0.015	0.015	0.000	0.000	0.000	0.000
421	B	113	SER	0	0.043	0.009	17.141	-0.021	-0.021	0.000	0.000	0.000	0.000
422	B	114	VAL	0	-0.018	-0.001	10.766	0.038	0.038	0.000	0.000	0.000	0.000
423	B	115	LEU	0	0.004	0.009	14.236	-0.031	-0.031	0.000	0.000	0.000	0.000
424	B	116	ALA	0	0.011	0.019	9.571	0.051	0.051	0.000	0.000	0.000	0.000
425	B	117	CYS	0	-0.041	-0.012	10.713	-0.038	-0.038	0.000	0.000	0.000	0.000
426	B	118	TYR	0	0.058	0.016	6.488	0.127	0.127	0.000	0.000	0.000	0.000
427	B	119	ASN	0	-0.005	-0.006	11.739	-0.004	-0.004	0.000	0.000	0.000	0.000
428	B	120	GLY	0	0.003	0.004	14.455	-0.031	-0.031	0.000	0.000	0.000	0.000
429	B	121	SER	0	-0.014	0.010	15.524	-0.019	-0.019	0.000	0.000	0.000	0.000
430	B	122	PRO	0	0.023	-0.007	14.567	0.017	0.017	0.000	0.000	0.000	0.000
431	B	123	SER	0	-0.043	-0.036	11.727	-0.028	-0.028	0.000	0.000	0.000	0.000
432	B	124	GLY	0	0.048	-0.011	13.626	-0.032	-0.032	0.000	0.000	0.000	0.000
433	B	125	VAL	0	-0.051	-0.017	14.102	0.025	0.025	0.000	0.000	0.000	0.000
434	B	126	TYR	0	0.034	0.005	8.681	-0.018	-0.018	0.000	0.000	0.000	0.000
435	B	127	GLN	0	0.088	0.062	15.595	0.027	0.027	0.000	0.000	0.000	0.000
436	B	128	CYS	0	-0.061	-0.026	12.879	-0.057	-0.057	0.000	0.000	0.000	0.000
437	B	129	ALA	0	0.062	0.032	15.540	0.032	0.032	0.000	0.000	0.000	0.000
438	B	130	MET	0	-0.057	0.001	15.679	-0.019	-0.019	0.000	0.000	0.000	0.000
439	B	131	ARG	1	0.803	0.881	14.967	0.156	0.156	0.000	0.000	0.000	0.000
440	B	132	PRO	0	0.049	0.020	17.624	0.022	0.022	0.000	0.000	0.000	0.000
441	B	133	ASN	0	-0.072	-0.013	15.049	0.016	0.016	0.000	0.000	0.000	0.000
442	B	134	PHE	0	-0.023	-0.036	16.857	0.019	0.019	0.000	0.000	0.000	0.000
443	B	135	THR	0	-0.052	-0.023	11.656	0.014	0.014	0.000	0.000	0.000	0.000
444	B	136	ILE	0	0.007	-0.008	10.039	-0.015	-0.015	0.000	0.000	0.000	0.000
445	B	137	LYS	1	0.907	0.950	10.111	0.251	0.251	0.000	0.000	0.000	0.000
446	B	138	GLY	0	0.017	0.009	8.789	0.026	0.026	0.000	0.000	0.000	0.000
447	B	139	SER	0	-0.066	-0.048	6.620	-0.127	-0.127	0.000	0.000	0.000	0.000
448	B	140	PHE	0	-0.022	-0.018	3.963	0.438	0.597	0.000	-0.044	-0.115	0.000
449	B	141	LEU	0	0.098	0.072	2.444	-0.850	-2.708	4.404	-1.711	-0.836	-0.009
450	B	142	ASN	0	0.016	0.004	3.105	1.419	1.182	0.064	0.709	-0.536	-0.001
451	B	143	GLY	0	0.058	0.032	4.591	-0.577	-0.641	-0.001	-0.010	0.075	0.000
452	B	144	SER	0	-0.020	-0.019	4.902	-0.405	-0.405	0.000	0.000	0.000	0.000
453	B	145	SER	0	-0.074	-0.035	7.556	-0.129	-0.129	0.000	0.000	0.000	0.000
454	B	146	GLY	0	0.054	0.017	9.037	-0.066	-0.066	0.000	0.000	0.000	0.000
455	B	147	SER	0	-0.023	-0.005	9.823	-0.097	-0.097	0.000	0.000	0.000	0.000
456	B	148	VAL	0	-0.014	-0.007	12.034	0.017	0.017	0.000	0.000	0.000	0.000
457	B	149	GLY	0	-0.032	-0.032	14.702	-0.031	-0.031	0.000	0.000	0.000	0.000
458	B	150	PHE	0	-0.017	-0.041	16.050	0.017	0.017	0.000	0.000	0.000	0.000
459	B	151	ASN	0	0.016	-0.003	19.703	-0.022	-0.022	0.000	0.000	0.000	0.000
460	B	152	ILE	0	-0.028	-0.007	22.838	0.011	0.011	0.000	0.000	0.000	0.000
461	B	153	ASP	-1	-0.882	-0.934	25.929	-0.016	-0.016	0.000	0.000	0.000	0.000
462	B	154	TYR	0	-0.005	-0.013	29.418	0.005	0.005	0.000	0.000	0.000	0.000
463	B	155	ASP	-1	-0.871	-0.920	30.526	0.000	0.000	0.000	0.000	0.000	0.000
464	B	156	CYS	0	-0.117	-0.058	28.327	0.006	0.006	0.000	0.000	0.000	0.000
465	B	157	VAL	0	-0.005	-0.010	22.871	-0.005	-0.005	0.000	0.000	0.000	0.000
466	B	158	SER	0	-0.028	-0.026	24.391	0.007	0.007	0.000	0.000	0.000	0.000
467	B	159	PHE	0	0.014	-0.003	19.475	-0.004	-0.004	0.000	0.000	0.000	0.000
468	B	160	CYS	0	0.018	0.017	18.108	-0.001	-0.001	0.000	0.000	0.000	0.000
469	B	161	TYR	0	-0.008	0.021	9.625	-0.003	-0.003	0.000	0.000	0.000	0.000
470	B	162	MET	0	0.013	0.027	13.649	0.002	0.002	0.000	0.000	0.000	0.000
471	B	163	HIS	0	0.052	0.026	4.902	-0.225	-0.225	0.000	0.000	0.000	0.000
472	B	164	HIS	1	0.792	0.896	9.613	-0.326	-0.326	0.000	0.000	0.000	0.000
473	B	165	MET	0	0.010	0.007	6.872	0.218	0.218	0.000	0.000	0.000	0.000
474	B	166	GLU	-1	-0.760	-0.853	2.572	-4.197	-4.584	5.057	-2.938	-1.732	-0.030
475	B	167	LEU	0	-0.050	-0.013	5.633	0.059	0.059	0.000	0.000	0.000	0.000
476	B	168	PRO	0	0.054	0.005	6.681	-0.169	-0.169	0.000	0.000	0.000	0.000
477	B	169	THR	0	-0.056	-0.030	8.336	-0.119	-0.119	0.000	0.000	0.000	0.000
478	B	170	GLY	0	0.071	0.052	6.054	-0.043	-0.043	0.000	0.000	0.000	0.000
479	B	171	VAL	0	-0.069	-0.016	6.960	-0.163	-0.163	0.000	0.000	0.000	0.000
480	B	172	HIS	0	0.010	0.004	3.975	0.601	0.708	-0.001	-0.029	-0.076	0.000
481	B	173	ALA	0	0.046	0.022	7.969	-0.066	-0.066	0.000	0.000	0.000	0.000
482	B	174	GLY	0	0.028	-0.004	9.964	0.125	0.125	0.000	0.000	0.000	0.000
483	B	175	THR	0	-0.046	-0.016	12.490	-0.022	-0.022	0.000	0.000	0.000	0.000
484	B	176	ASP	-1	-0.706	-0.831	16.058	0.097	0.097	0.000	0.000	0.000	0.000
485	B	177	LEU	0	-0.018	-0.018	18.084	0.020	0.020	0.000	0.000	0.000	0.000
486	B	178	GLU	-1	-0.898	-0.929	20.325	0.077	0.077	0.000	0.000	0.000	0.000
487	B	179	GLY	0	-0.036	-0.021	19.112	0.002	0.002	0.000	0.000	0.000	0.000
488	B	180	ASN	0	-0.013	-0.018	19.487	0.017	0.017	0.000	0.000	0.000	0.000
489	B	181	PHE	0	0.064	0.012	12.576	0.005	0.005	0.000	0.000	0.000	0.000
490	B	182	TYR	0	-0.052	-0.025	16.047	-0.029	-0.029	0.000	0.000	0.000	0.000
491	B	183	GLY	0	0.033	0.012	16.581	0.007	0.007	0.000	0.000	0.000	0.000
492	B	184	PRO	0	-0.040	-0.024	17.793	0.012	0.012	0.000	0.000	0.000	0.000
493	B	185	PHE	0	-0.026	-0.003	13.971	0.012	0.012	0.000	0.000	0.000	0.000
494	B	186	VAL	0	0.034	0.008	15.694	-0.005	-0.005	0.000	0.000	0.000	0.000
495	B	187	ASP	-1	-0.739	-0.841	13.760	0.326	0.326	0.000	0.000	0.000	0.000
496	B	188	ARG	1	0.915	0.962	14.677	-0.202	-0.202	0.000	0.000	0.000	0.000
497	B	189	GLN	0	0.005	0.007	10.482	-0.055	-0.055	0.000	0.000	0.000	0.000
498	B	190	THR	0	-0.027	-0.020	13.645	-0.060	-0.060	0.000	0.000	0.000	0.000
499	B	191	ALA	0	-0.003	-0.002	14.338	0.016	0.016	0.000	0.000	0.000	0.000
500	B	192	GLN	0	0.012	0.009	13.112	-0.041	-0.041	0.000	0.000	0.000	0.000
501	B	193	ALA	0	0.013	0.002	13.417	-0.003	-0.003	0.000	0.000	0.000	0.000
502	B	194	ALA	0	0.011	0.013	12.377	0.015	0.015	0.000	0.000	0.000	0.000
503	B	195	GLY	0	0.013	0.008	14.335	-0.009	-0.009	0.000	0.000	0.000	0.000
504	B	196	THR	0	0.001	-0.010	17.156	-0.020	-0.020	0.000	0.000	0.000	0.000
505	B	197	ASP	-1	-0.839	-0.902	16.317	-0.170	-0.170	0.000	0.000	0.000	0.000
506	B	198	THR	0	0.005	-0.006	18.619	0.001	0.001	0.000	0.000	0.000	0.000
507	B	199	THR	0	-0.039	-0.025	21.110	-0.012	-0.012	0.000	0.000	0.000	0.000
508	B	200	ILE	0	-0.016	-0.005	19.917	0.017	0.017	0.000	0.000	0.000	0.000
509	B	201	THR	0	0.027	-0.018	24.036	-0.006	-0.006	0.000	0.000	0.000	0.000
510	B	202	VAL	0	0.017	0.003	27.221	-0.002	-0.002	0.000	0.000	0.000	0.000
511	B	203	ASN	0	0.007	-0.017	22.458	0.011	0.011	0.000	0.000	0.000	0.000
512	B	204	VAL	0	0.002	0.011	25.430	-0.004	-0.004	0.000	0.000	0.000	0.000
513	B	205	LEU	0	-0.027	-0.016	27.361	0.001	0.001	0.000	0.000	0.000	0.000
514	B	206	ALA	0	0.032	0.025	28.402	0.002	0.002	0.000	0.000	0.000	0.000
515	B	207	TRP	0	0.015	0.014	25.764	-0.001	-0.001	0.000	0.000	0.000	0.000
516	B	208	LEU	0	0.000	-0.010	28.735	0.000	0.000	0.000	0.000	0.000	0.000
517	B	209	TYR	0	-0.019	-0.039	31.958	0.002	0.002	0.000	0.000	0.000	0.000
518	B	210	ALA	0	0.009	0.004	30.353	0.003	0.003	0.000	0.000	0.000	0.000
519	B	211	ALA	0	0.035	0.003	31.779	0.001	0.001	0.000	0.000	0.000	0.000
520	B	212	VAL	0	-0.013	-0.001	33.303	0.002	0.002	0.000	0.000	0.000	0.000
521	B	213	ILE	0	0.001	-0.001	35.002	0.003	0.003	0.000	0.000	0.000	0.000
522	B	214	ASN	0	-0.049	-0.016	33.012	0.000	0.000	0.000	0.000	0.000	0.000
523	B	215	GLY	0	-0.004	0.002	36.034	0.000	0.000	0.000	0.000	0.000	0.000
524	B	216	ASP	-1	-0.849	-0.928	33.775	-0.082	-0.082	0.000	0.000	0.000	0.000
525	B	217	ARG	1	0.819	0.908	36.933	0.056	0.056	0.000	0.000	0.000	0.000
526	B	218	TRP	0	-0.042	-0.030	33.252	0.005	0.005	0.000	0.000	0.000	0.000
527	B	219	PHE	0	0.026	0.011	34.288	0.001	0.001	0.000	0.000	0.000	0.000
528	B	220	LEU	0	-0.006	0.013	37.789	0.001	0.001	0.000	0.000	0.000	0.000
529	B	221	ASN	0	0.000	-0.019	40.232	0.003	0.003	0.000	0.000	0.000	0.000
530	B	222	ARG	1	0.942	0.964	43.111	0.033	0.033	0.000	0.000	0.000	0.000
531	B	223	PHE	0	-0.068	-0.007	43.427	0.003	0.003	0.000	0.000	0.000	0.000
532	B	224	THR	0	0.090	0.034	43.359	0.000	0.000	0.000	0.000	0.000	0.000
533	B	225	THR	0	-0.045	-0.026	39.479	-0.001	-0.001	0.000	0.000	0.000	0.000
534	B	226	THR	0	0.030	0.014	42.150	0.000	0.000	0.000	0.000	0.000	0.000
535	B	227	LEU	0	0.073	0.029	36.236	-0.002	-0.002	0.000	0.000	0.000	0.000
536	B	228	ASN	0	-0.032	-0.028	37.861	-0.002	-0.002	0.000	0.000	0.000	0.000
537	B	229	ASP	-1	-0.826	-0.900	38.851	-0.034	-0.034	0.000	0.000	0.000	0.000
538	B	230	PHE	0	0.050	0.033	31.959	-0.002	-0.002	0.000	0.000	0.000	0.000
539	B	231	ASN	0	0.040	0.009	33.982	-0.006	-0.006	0.000	0.000	0.000	0.000
540	B	232	LEU	0	-0.028	-0.015	34.189	-0.001	-0.001	0.000	0.000	0.000	0.000
541	B	233	VAL	0	-0.047	-0.026	33.926	-0.001	-0.001	0.000	0.000	0.000	0.000
542	B	234	ALA	0	0.007	0.013	30.813	-0.004	-0.004	0.000	0.000	0.000	0.000
543	B	235	MET	0	-0.017	0.000	29.834	-0.003	-0.003	0.000	0.000	0.000	0.000
544	B	236	LYS	1	0.894	0.949	29.341	0.037	0.037	0.000	0.000	0.000	0.000
545	B	237	TYR	0	0.018	0.015	28.226	0.000	0.000	0.000	0.000	0.000	0.000
546	B	238	ASN	0	0.003	0.015	22.372	-0.001	-0.001	0.000	0.000	0.000	0.000
547	B	239	TYR	0	0.030	0.021	24.923	-0.009	-0.009	0.000	0.000	0.000	0.000
548	B	240	GLU	-1	-0.849	-0.938	24.270	-0.039	-0.039	0.000	0.000	0.000	0.000
549	B	241	PRO	0	-0.036	0.005	27.242	-0.001	-0.001	0.000	0.000	0.000	0.000
550	B	242	LEU	0	0.010	0.007	30.188	0.000	0.000	0.000	0.000	0.000	0.000
551	B	243	THR	0	-0.002	-0.019	31.471	0.004	0.004	0.000	0.000	0.000	0.000
552	B	244	GLN	0	0.061	0.003	34.024	-0.003	-0.003	0.000	0.000	0.000	0.000
553	B	245	ASP	-1	-0.902	-0.953	32.212	-0.021	-0.021	0.000	0.000	0.000	0.000
554	B	246	HIS	0	0.042	0.014	29.085	-0.004	-0.004	0.000	0.000	0.000	0.000
555	B	247	VAL	0	-0.041	-0.019	32.932	-0.003	-0.003	0.000	0.000	0.000	0.000
556	B	248	ASP	-1	-0.924	-0.958	36.311	-0.022	-0.022	0.000	0.000	0.000	0.000
557	B	249	ILE	0	-0.022	-0.002	30.900	-0.002	-0.002	0.000	0.000	0.000	0.000
558	B	250	LEU	0	-0.053	-0.026	31.479	-0.003	-0.003	0.000	0.000	0.000	0.000
559	B	251	GLY	0	0.032	0.029	34.864	-0.001	-0.001	0.000	0.000	0.000	0.000
560	B	252	PRO	0	0.000	-0.010	36.185	0.000	0.000	0.000	0.000	0.000	0.000
561	B	253	LEU	0	0.024	0.014	32.284	0.000	0.000	0.000	0.000	0.000	0.000
562	B	254	SER	0	-0.076	-0.031	37.023	0.000	0.000	0.000	0.000	0.000	0.000
563	B	255	ALA	0	-0.008	-0.013	39.740	0.001	0.001	0.000	0.000	0.000	0.000
564	B	256	GLN	0	-0.045	-0.018	37.253	-0.001	-0.001	0.000	0.000	0.000	0.000
565	B	257	THR	0	-0.034	-0.044	37.791	0.000	0.000	0.000	0.000	0.000	0.000
566	B	258	GLY	0	0.015	0.025	41.055	0.000	0.000	0.000	0.000	0.000	0.000
567	B	259	ILE	0	-0.012	0.014	39.509	0.001	0.001	0.000	0.000	0.000	0.000
568	B	260	ALA	0	0.055	0.044	40.731	0.000	0.000	0.000	0.000	0.000	0.000
569	B	261	VAL	0	0.082	0.035	36.340	-0.002	-0.002	0.000	0.000	0.000	0.000
570	B	262	LEU	0	-0.027	-0.026	38.148	-0.002	-0.002	0.000	0.000	0.000	0.000
571	B	263	ASP	-1	-0.944	-0.966	40.440	-0.040	-0.040	0.000	0.000	0.000	0.000
572	B	264	MET	0	0.065	0.040	34.636	-0.002	-0.002	0.000	0.000	0.000	0.000
573	B	265	CYS	0	-0.063	-0.027	35.799	-0.003	-0.003	0.000	0.000	0.000	0.000
574	B	266	ALA	0	0.036	0.023	36.884	-0.002	-0.002	0.000	0.000	0.000	0.000
575	B	267	SER	0	0.028	0.011	37.370	-0.001	-0.001	0.000	0.000	0.000	0.000
576	B	268	LEU	0	-0.038	-0.018	30.506	-0.004	-0.004	0.000	0.000	0.000	0.000
577	B	269	LYS	1	0.789	0.879	34.186	0.035	0.035	0.000	0.000	0.000	0.000
578	B	270	GLU	-1	-0.887	-0.936	36.223	-0.050	-0.050	0.000	0.000	0.000	0.000
579	B	271	LEU	0	-0.009	0.005	32.418	-0.002	-0.002	0.000	0.000	0.000	0.000
580	B	272	LEU	0	-0.017	-0.015	29.524	-0.004	-0.004	0.000	0.000	0.000	0.000
581	B	273	GLN	0	-0.048	-0.029	32.726	0.001	0.001	0.000	0.000	0.000	0.000
582	B	274	ASN	0	-0.084	-0.036	35.292	0.003	0.003	0.000	0.000	0.000	0.000
583	B	275	GLY	0	0.026	0.028	31.445	-0.002	-0.002	0.000	0.000	0.000	0.000
584	B	276	MET	0	-0.053	-0.024	32.123	-0.004	-0.004	0.000	0.000	0.000	0.000
585	B	277	ASN	0	-0.015	-0.004	29.994	-0.008	-0.008	0.000	0.000	0.000	0.000
586	B	278	GLY	0	0.028	0.014	30.479	0.006	0.006	0.000	0.000	0.000	0.000
587	B	279	ARG	1	0.870	0.936	32.104	0.079	0.079	0.000	0.000	0.000	0.000
588	B	280	THR	0	0.030	0.008	30.037	-0.004	-0.004	0.000	0.000	0.000	0.000
589	B	281	ILE	0	-0.018	-0.009	29.604	0.009	0.009	0.000	0.000	0.000	0.000
590	B	282	LEU	0	-0.010	-0.012	28.929	-0.008	-0.008	0.000	0.000	0.000	0.000
591	B	283	GLY	0	-0.005	0.007	28.711	-0.007	-0.007	0.000	0.000	0.000	0.000
592	B	284	SER	0	0.015	0.006	24.304	-0.009	-0.009	0.000	0.000	0.000	0.000
593	B	285	ALA	0	-0.009	-0.001	26.763	0.010	0.010	0.000	0.000	0.000	0.000
594	B	286	LEU	0	-0.042	-0.008	21.238	0.004	0.004	0.000	0.000	0.000	0.000
595	B	287	LEU	0	-0.003	-0.002	25.568	0.004	0.004	0.000	0.000	0.000	0.000
596	B	288	GLU	-1	-0.787	-0.875	20.616	-0.195	-0.195	0.000	0.000	0.000	0.000
597	B	289	ASP	-1	-0.744	-0.838	20.496	-0.134	-0.134	0.000	0.000	0.000	0.000
598	B	290	GLU	-1	-0.870	-0.942	16.033	-0.236	-0.236	0.000	0.000	0.000	0.000
599	B	291	PHE	0	-0.049	-0.015	20.760	-0.001	-0.001	0.000	0.000	0.000	0.000
600	B	292	THR	0	-0.029	-0.031	23.602	0.008	0.008	0.000	0.000	0.000	0.000
601	B	293	PRO	0	0.060	-0.006	25.858	-0.002	-0.002	0.000	0.000	0.000	0.000
602	B	294	PHE	0	-0.008	0.000	27.434	0.002	0.002	0.000	0.000	0.000	0.000
603	B	295	ASP	-1	-0.840	-0.884	24.635	-0.076	-0.076	0.000	0.000	0.000	0.000
604	B	296	VAL	0	0.016	0.011	27.511	0.000	0.000	0.000	0.000	0.000	0.000
605	B	297	VAL	0	0.014	0.005	30.105	0.002	0.002	0.000	0.000	0.000	0.000
606	B	298	ARG	1	0.919	0.956	28.461	0.039	0.039	0.000	0.000	0.000	0.000
607	B	299	GLN	0	0.038	0.010	25.345	-0.003	-0.003	0.000	0.000	0.000	0.000
608	B	300	CYS	0	-0.112	-0.033	31.111	-0.002	-0.002	0.000	0.000	0.000	0.000
609	B	301	SER	0	-0.014	-0.025	34.141	0.004	0.004	0.000	0.000	0.000	0.000
610	B	302	GLY	0	-0.053	-0.011	37.101	0.003	0.003	0.000	0.000	0.000	0.000
611	B	303	VAL	0	0.013	0.005	39.047	0.000	0.000	0.000	0.000	0.000	0.000
612	B	304	THR	0	-0.009	-0.008	42.155	-0.002	-0.002	0.000	0.000	0.000	0.000
613	B	305	PHE	0	-0.019	-0.009	44.355	0.002	0.002	0.000	0.000	0.000	0.000
614	B	306	NME	0	0.018	0.020	47.993	0.000	0.000	0.000	0.000	0.000	0.000
615	C	-4	SER	0	-0.042	-0.040	46.280	0.000	0.000	0.000	0.000	0.000	0.000
616	C	-3	ALA	0	-0.009	-0.004	42.667	-0.001	-0.001	0.000	0.000	0.000	0.000
617	C	-2	VAL	0	0.013	0.010	41.102	0.003	0.003	0.000	0.000	0.000	0.000
618	C	-1	LEU	0	-0.020	-0.021	41.259	-0.002	-0.002	0.000	0.000	0.000	0.000
619	C	0	GLN	-1	-0.758	-0.800	36.510	-0.037	-0.037	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:ACE )