FMO DATABASE

FMODB ID: GN121

Calculation Name: 2CVS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2CVS

Chain ID: A

ChEMBL ID:

UniProt ID: P21524

Base Structure: X-ray

Registration Date: 2023-06-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	656
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-16395107.337916
FMO2-HF: Nuclear repulsion	16130575.875738
FMO2-HF: Total energy	-264531.462178
FMO2-MP2: Total energy	-265296.297693

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:76:THR)

Summations of interaction energy for fragment #1(A:76:THR)

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.
-8.63	-3.47	2.8	-3.097	-4.863	0.018

Interaction energy analysis for fragmet #1(A:76:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.071 / q_NPA : 0.014

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	78	ALA	0	0.024	0.002	3.379	-3.673	-0.565	0.020	-1.586	-1.542	0.007
4	A	79	ALA	0	0.050	0.024	3.871	-0.499	-0.169	0.001	-0.070	-0.262	0.000
5	A	80	ARG	1	0.975	1.002	5.511	1.451	1.451	0.000	0.000	0.000	0.000
6	A	81	ILE	0	0.040	0.017	7.751	0.209	0.209	0.000	0.000	0.000	0.000
7	A	82	ALA	0	-0.018	0.002	8.180	0.043	0.043	0.000	0.000	0.000	0.000
8	A	83	ILE	0	0.031	0.018	8.092	0.020	0.020	0.000	0.000	0.000	0.000
9	A	84	SER	0	0.048	0.006	11.151	0.074	0.074	0.000	0.000	0.000	0.000
10	A	85	ASN	0	-0.026	-0.010	12.903	-0.027	-0.027	0.000	0.000	0.000	0.000
11	A	86	LEU	0	0.033	0.023	13.402	0.000	0.000	0.000	0.000	0.000	0.000
12	A	87	HIS	0	-0.067	-0.026	14.841	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	88	LYS	1	0.840	0.905	16.091	0.059	0.059	0.000	0.000	0.000	0.000
14	A	89	GLN	0	-0.068	-0.012	18.279	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	90	THR	0	0.002	-0.007	19.077	0.014	0.014	0.000	0.000	0.000	0.000
16	A	91	THR	0	0.023	0.018	22.105	-0.013	-0.013	0.000	0.000	0.000	0.000
17	A	92	LYN	0	0.072	0.065	20.198	0.004	0.004	0.000	0.000	0.000	0.000
18	A	93	GLN	0	0.009	0.007	24.113	0.001	0.001	0.000	0.000	0.000	0.000
19	A	94	PHE	0	0.098	0.045	25.541	0.005	0.005	0.000	0.000	0.000	0.000
20	A	95	SER	0	0.042	-0.017	26.817	0.005	0.005	0.000	0.000	0.000	0.000
21	A	96	LYS	1	0.892	0.955	29.170	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	97	VAL	0	0.074	0.039	24.709	0.004	0.004	0.000	0.000	0.000	0.000
23	A	98	VAL	0	-0.005	0.006	28.051	0.005	0.005	0.000	0.000	0.000	0.000
24	A	99	GLU	-1	-0.820	-0.874	30.392	0.019	0.019	0.000	0.000	0.000	0.000
25	A	100	ASP	-1	-0.868	-0.943	29.640	0.027	0.027	0.000	0.000	0.000	0.000
26	A	101	LEU	0	-0.036	-0.027	26.425	0.003	0.003	0.000	0.000	0.000	0.000
27	A	102	TYR	0	-0.142	-0.091	30.793	0.001	0.001	0.000	0.000	0.000	0.000
28	A	103	ARG	1	0.830	0.899	34.145	-0.021	-0.021	0.000	0.000	0.000	0.000
29	A	104	TYR	0	-0.040	-0.006	31.756	0.000	0.000	0.000	0.000	0.000	0.000
30	A	105	VAL	0	0.019	0.014	34.012	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	106	ASN	0	0.021	0.011	34.880	0.003	0.003	0.000	0.000	0.000	0.000
32	A	107	ALA	0	0.055	0.015	35.170	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	108	ALA	0	-0.017	-0.003	36.030	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	109	THR	0	-0.073	-0.052	37.869	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	110	GLY	0	0.018	0.024	39.800	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	111	LYS	1	0.906	0.968	39.583	-0.041	-0.041	0.000	0.000	0.000	0.000
37	A	112	PRO	0	0.043	0.009	38.523	0.002	0.002	0.000	0.000	0.000	0.000
38	A	113	ALA	0	-0.075	-0.040	34.337	0.001	0.001	0.000	0.000	0.000	0.000
39	A	114	PRO	0	0.048	0.044	33.891	0.002	0.002	0.000	0.000	0.000	0.000
40	A	115	MET	0	-0.009	-0.016	28.459	0.003	0.003	0.000	0.000	0.000	0.000
41	A	116	ILE	0	-0.037	-0.019	29.237	0.002	0.002	0.000	0.000	0.000	0.000
42	A	117	SER	0	0.005	0.002	32.956	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	118	ASP	-1	-0.803	-0.891	36.120	0.025	0.025	0.000	0.000	0.000	0.000
44	A	119	ASP	-1	-0.862	-0.925	37.532	0.022	0.022	0.000	0.000	0.000	0.000
45	A	120	VAL	0	0.011	-0.003	31.756	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	121	TYR	0	-0.011	-0.032	34.512	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	122	ASN	0	-0.048	-0.027	35.728	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	123	ILE	0	-0.001	0.020	34.620	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	124	VAL	0	0.031	0.009	31.463	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	125	MET	0	-0.065	-0.028	33.997	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	126	GLU	-1	-0.828	-0.894	36.806	0.007	0.007	0.000	0.000	0.000	0.000
52	A	127	ASN	0	-0.040	-0.028	34.825	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	128	LYS	1	0.938	0.988	33.052	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	129	ASP	-1	-0.910	-0.949	31.963	-0.014	-0.014	0.000	0.000	0.000	0.000
55	A	130	LYS	1	0.844	0.922	31.490	0.003	0.003	0.000	0.000	0.000	0.000
56	A	131	LEU	0	0.024	0.015	29.683	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	132	ASN	0	-0.014	-0.006	27.724	0.001	0.001	0.000	0.000	0.000	0.000
58	A	133	SER	0	-0.067	-0.046	26.574	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	134	ALA	0	0.026	0.026	26.820	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	135	ILE	0	-0.061	-0.026	21.623	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	136	VAL	0	0.036	0.026	18.597	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	137	TYR	0	-0.008	-0.046	18.392	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	138	ASP	-1	-0.881	-0.928	15.306	-0.189	-0.189	0.000	0.000	0.000	0.000
64	A	139	ARG	1	0.875	0.910	13.632	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	140	ASP	-1	-0.748	-0.872	13.429	-0.024	-0.024	0.000	0.000	0.000	0.000
66	A	141	PHE	0	-0.069	-0.042	8.934	-0.035	-0.035	0.000	0.000	0.000	0.000
67	A	142	GLN	0	-0.052	-0.001	8.426	-0.065	-0.065	0.000	0.000	0.000	0.000
68	A	143	TYR	0	-0.003	-0.002	9.364	0.152	0.152	0.000	0.000	0.000	0.000
69	A	144	SER	0	0.029	0.010	5.975	-0.186	-0.186	0.000	0.000	0.000	0.000
70	A	145	TYR	0	0.064	0.009	2.474	-4.800	-3.078	2.780	-1.437	-3.065	0.011
71	A	146	PHE	0	-0.012	-0.008	4.901	-0.313	-0.313	-0.001	-0.004	0.006	0.000
72	A	147	GLY	0	0.085	0.068	8.184	-0.142	-0.142	0.000	0.000	0.000	0.000
73	A	148	PHE	0	0.060	0.027	8.993	-0.105	-0.105	0.000	0.000	0.000	0.000
74	A	149	LYS	1	0.840	0.899	9.541	-0.406	-0.406	0.000	0.000	0.000	0.000
75	A	150	THR	0	-0.004	0.006	11.291	-0.044	-0.044	0.000	0.000	0.000	0.000
76	A	151	LEU	0	0.032	0.012	13.795	-0.036	-0.036	0.000	0.000	0.000	0.000
77	A	152	GLU	-1	-0.848	-0.900	13.576	0.231	0.231	0.000	0.000	0.000	0.000
78	A	153	ARG	1	0.895	0.951	15.167	-0.207	-0.207	0.000	0.000	0.000	0.000
79	A	154	SER	0	-0.014	-0.026	16.988	-0.017	-0.017	0.000	0.000	0.000	0.000
80	A	155	TYR	0	0.006	0.031	18.003	-0.016	-0.016	0.000	0.000	0.000	0.000
81	A	156	LEU	0	-0.051	-0.006	16.215	-0.013	-0.013	0.000	0.000	0.000	0.000
82	A	157	LEU	0	0.038	0.026	20.413	0.007	0.007	0.000	0.000	0.000	0.000
83	A	158	ARG	1	0.799	0.867	18.060	-0.161	-0.161	0.000	0.000	0.000	0.000
84	A	159	ILE	0	0.048	0.040	24.468	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	160	ASN	0	0.022	0.001	26.662	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	161	GLY	0	-0.006	0.015	25.212	0.001	0.001	0.000	0.000	0.000	0.000
87	A	162	GLN	0	-0.010	-0.006	22.017	0.016	0.016	0.000	0.000	0.000	0.000
88	A	163	VAL	0	-0.029	-0.017	17.881	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	164	ALA	0	-0.010	-0.001	21.089	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	165	GLU	-1	-0.749	-0.846	21.801	0.052	0.052	0.000	0.000	0.000	0.000
91	A	166	ARG	1	0.877	0.905	18.301	0.055	0.055	0.000	0.000	0.000	0.000
92	A	167	PRO	0	0.028	-0.007	14.430	0.010	0.010	0.000	0.000	0.000	0.000
93	A	168	GLN	0	0.023	0.011	16.393	0.012	0.012	0.000	0.000	0.000	0.000
94	A	169	HIS	0	-0.005	0.008	19.652	0.009	0.009	0.000	0.000	0.000	0.000
95	A	170	LEU	0	0.022	0.039	20.085	0.001	0.001	0.000	0.000	0.000	0.000
96	A	171	ILE	0	-0.006	-0.007	17.721	0.000	0.000	0.000	0.000	0.000	0.000
97	A	172	MET	0	-0.002	0.027	22.202	0.001	0.001	0.000	0.000	0.000	0.000
98	A	173	ARG	1	0.781	0.857	24.229	-0.065	-0.065	0.000	0.000	0.000	0.000
99	A	174	VAL	0	-0.019	-0.007	23.876	0.000	0.000	0.000	0.000	0.000	0.000
100	A	175	ALA	0	0.005	0.006	25.913	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	176	LEU	0	-0.005	-0.010	27.592	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	177	GLY	0	-0.035	-0.022	29.734	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	178	ILE	0	-0.055	-0.024	27.855	0.000	0.000	0.000	0.000	0.000	0.000
104	A	179	HIS	0	-0.010	-0.014	29.951	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	180	GLY	0	0.002	0.013	33.449	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	181	ARG	1	0.819	0.849	35.327	-0.014	-0.014	0.000	0.000	0.000	0.000
107	A	182	ASP	-1	-0.867	-0.911	35.777	0.009	0.009	0.000	0.000	0.000	0.000
108	A	183	ILE	0	0.026	-0.009	33.061	0.001	0.001	0.000	0.000	0.000	0.000
109	A	184	GLU	-1	-0.800	-0.887	32.424	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	185	ALA	0	0.052	0.040	31.635	0.000	0.000	0.000	0.000	0.000	0.000
111	A	186	ALA	0	-0.022	-0.016	30.067	0.002	0.002	0.000	0.000	0.000	0.000
112	A	187	LEU	0	0.021	-0.004	28.098	0.001	0.001	0.000	0.000	0.000	0.000
113	A	188	GLU	-1	-0.927	-0.943	26.880	0.008	0.008	0.000	0.000	0.000	0.000
114	A	189	THR	0	0.037	0.014	25.976	0.004	0.004	0.000	0.000	0.000	0.000
115	A	190	TYR	0	-0.006	-0.029	20.234	0.003	0.003	0.000	0.000	0.000	0.000
116	A	191	ASN	0	-0.032	0.001	22.254	-0.009	-0.009	0.000	0.000	0.000	0.000
117	A	192	LEU	0	0.033	0.022	21.296	0.000	0.000	0.000	0.000	0.000	0.000
118	A	193	MET	0	-0.016	0.003	20.666	0.008	0.008	0.000	0.000	0.000	0.000
119	A	194	SER	0	-0.061	-0.038	18.080	0.007	0.007	0.000	0.000	0.000	0.000
120	A	195	LEU	0	-0.068	-0.031	16.616	-0.015	-0.015	0.000	0.000	0.000	0.000
121	A	196	LYS	1	0.801	0.909	10.847	-0.248	-0.248	0.000	0.000	0.000	0.000
122	A	197	TYR	0	0.058	0.033	17.126	0.015	0.015	0.000	0.000	0.000	0.000
123	A	198	PHE	0	-0.023	-0.016	20.299	0.007	0.007	0.000	0.000	0.000	0.000
124	A	199	THR	0	0.004	0.006	19.361	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	200	HIS	0	0.066	0.021	21.735	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	201	ALA	0	0.039	0.024	23.024	0.013	0.013	0.000	0.000	0.000	0.000
127	A	202	SER	0	0.040	-0.013	21.626	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	203	PRO	0	0.045	0.030	23.908	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	204	THR	0	-0.022	-0.019	26.356	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	205	LEU	0	-0.043	-0.022	20.385	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	206	PHE	0	-0.022	-0.009	21.661	0.000	0.000	0.000	0.000	0.000	0.000
132	A	207	ASN	0	-0.005	0.003	25.578	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	208	ALA	0	0.041	0.038	27.811	-0.007	-0.007	0.000	0.000	0.000	0.000
134	A	209	GLY	0	0.048	0.013	28.919	0.001	0.001	0.000	0.000	0.000	0.000
135	A	210	THR	0	-0.081	-0.042	29.538	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	211	PRO	0	0.024	-0.006	32.527	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	212	LYS	1	0.905	0.965	34.804	-0.051	-0.051	0.000	0.000	0.000	0.000
138	A	213	PRO	0	0.027	0.037	33.002	0.004	0.004	0.000	0.000	0.000	0.000
139	A	214	GLN	0	0.074	0.043	33.046	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	215	MET	0	-0.038	-0.016	30.469	0.006	0.006	0.000	0.000	0.000	0.000
141	A	216	SER	0	0.023	0.020	30.224	0.004	0.004	0.000	0.000	0.000	0.000
142	A	217	SER	0	-0.049	-0.033	28.259	0.001	0.001	0.000	0.000	0.000	0.000
143	A	218	CYS	0	-0.107	0.012	30.765	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	219	PHE	0	0.045	0.010	33.472	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	220	LEU	0	-0.069	-0.032	37.309	0.002	0.002	0.000	0.000	0.000	0.000
146	A	221	VAL	0	0.032	0.001	39.879	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	222	ALA	0	0.030	0.014	42.778	0.000	0.000	0.000	0.000	0.000	0.000
148	A	223	MET	0	-0.002	0.007	46.331	0.000	0.000	0.000	0.000	0.000	0.000
149	A	224	LYS	1	0.750	0.852	47.549	-0.036	-0.036	0.000	0.000	0.000	0.000
150	A	225	GLU	-1	-0.837	-0.900	51.138	0.024	0.024	0.000	0.000	0.000	0.000
151	A	226	ASP	-1	-0.816	-0.877	53.488	0.028	0.028	0.000	0.000	0.000	0.000
152	A	227	SER	0	-0.016	-0.042	54.932	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	228	ILE	0	0.008	-0.004	54.704	0.001	0.001	0.000	0.000	0.000	0.000
154	A	229	GLU	-1	-0.882	-0.935	54.130	0.026	0.026	0.000	0.000	0.000	0.000
155	A	230	GLY	0	0.046	0.035	53.245	0.001	0.001	0.000	0.000	0.000	0.000
156	A	231	ILE	0	-0.004	-0.009	49.650	0.002	0.002	0.000	0.000	0.000	0.000
157	A	232	TYR	0	0.000	-0.013	49.154	0.002	0.002	0.000	0.000	0.000	0.000
158	A	233	ASP	-1	-0.796	-0.872	49.445	0.033	0.033	0.000	0.000	0.000	0.000
159	A	234	THR	0	0.023	-0.008	45.512	0.001	0.001	0.000	0.000	0.000	0.000
160	A	235	LEU	0	-0.046	-0.015	44.406	0.002	0.002	0.000	0.000	0.000	0.000
161	A	236	LYS	1	0.819	0.899	44.539	-0.032	-0.032	0.000	0.000	0.000	0.000
162	A	237	GLU	-1	-0.807	-0.887	43.365	0.040	0.040	0.000	0.000	0.000	0.000
163	A	238	CYS	0	-0.033	-0.017	40.869	0.002	0.002	0.000	0.000	0.000	0.000
164	A	239	ALA	0	0.020	0.028	39.877	0.003	0.003	0.000	0.000	0.000	0.000
165	A	240	LEU	0	-0.038	-0.038	40.002	0.002	0.002	0.000	0.000	0.000	0.000
166	A	241	ILE	0	-0.036	-0.022	36.836	0.001	0.001	0.000	0.000	0.000	0.000
167	A	242	SER	0	-0.008	-0.044	35.555	0.002	0.002	0.000	0.000	0.000	0.000
168	A	243	LYS	1	0.927	0.984	35.244	-0.045	-0.045	0.000	0.000	0.000	0.000
169	A	244	THR	0	-0.153	-0.065	33.239	0.002	0.002	0.000	0.000	0.000	0.000
170	A	245	ALA	0	0.031	0.022	30.556	0.004	0.004	0.000	0.000	0.000	0.000
171	A	246	GLY	0	-0.009	0.000	30.900	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	247	GLY	0	-0.036	-0.020	31.791	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	248	ILE	0	0.058	0.022	33.035	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	249	GLY	0	-0.009	0.012	36.646	0.002	0.002	0.000	0.000	0.000	0.000
175	A	250	LEU	0	-0.019	-0.002	38.332	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	251	HIS	0	0.012	0.009	41.837	0.000	0.000	0.000	0.000	0.000	0.000
177	A	252	ILE	0	0.012	-0.001	44.621	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	253	HIS	0	-0.035	-0.024	45.699	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	254	ASN	0	-0.032	-0.028	49.858	0.000	0.000	0.000	0.000	0.000	0.000
180	A	255	ILE	0	-0.011	0.009	50.088	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	256	ARG	1	0.786	0.870	52.699	-0.025	-0.025	0.000	0.000	0.000	0.000
182	A	257	SER	0	0.006	0.012	54.090	0.001	0.001	0.000	0.000	0.000	0.000
183	A	258	THR	0	-0.060	-0.073	53.906	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	259	GLY	0	-0.029	-0.015	56.269	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	260	SER	0	-0.039	-0.013	59.013	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	261	TYR	0	0.011	0.008	60.968	0.000	0.000	0.000	0.000	0.000	0.000
187	A	262	ILE	0	0.010	-0.005	59.082	0.000	0.000	0.000	0.000	0.000	0.000
188	A	263	ALA	0	0.019	0.004	63.257	0.000	0.000	0.000	0.000	0.000	0.000
189	A	264	GLY	0	-0.012	-0.012	64.056	0.000	0.000	0.000	0.000	0.000	0.000
190	A	265	THR	0	-0.004	-0.004	63.736	0.000	0.000	0.000	0.000	0.000	0.000
191	A	266	ASN	0	0.003	0.020	65.349	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	267	GLY	0	-0.036	-0.022	64.150	0.001	0.001	0.000	0.000	0.000	0.000
193	A	268	THR	0	0.006	0.003	60.038	0.000	0.000	0.000	0.000	0.000	0.000
194	A	269	SER	0	0.038	0.045	55.972	0.001	0.001	0.000	0.000	0.000	0.000
195	A	270	ASN	0	0.013	-0.010	54.873	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	271	GLY	0	0.012	0.020	53.185	0.001	0.001	0.000	0.000	0.000	0.000
197	A	272	LEU	0	0.008	0.001	47.762	0.001	0.001	0.000	0.000	0.000	0.000
198	A	273	ILE	0	0.010	0.031	46.346	0.001	0.001	0.000	0.000	0.000	0.000
199	A	274	PRO	0	0.023	0.002	47.157	0.002	0.002	0.000	0.000	0.000	0.000
200	A	275	MET	0	0.052	0.032	46.999	0.000	0.000	0.000	0.000	0.000	0.000
201	A	276	ILE	0	0.015	-0.004	42.662	0.002	0.002	0.000	0.000	0.000	0.000
202	A	277	ARG	1	0.969	0.975	43.713	-0.040	-0.040	0.000	0.000	0.000	0.000
203	A	278	VAL	0	-0.008	0.007	44.325	0.002	0.002	0.000	0.000	0.000	0.000
204	A	279	PHE	0	0.048	0.014	42.063	0.001	0.001	0.000	0.000	0.000	0.000
205	A	280	ASN	0	-0.004	0.001	38.722	0.005	0.005	0.000	0.000	0.000	0.000
206	A	281	ASN	0	-0.067	-0.046	39.724	0.004	0.004	0.000	0.000	0.000	0.000
207	A	282	THR	0	0.012	-0.009	41.140	0.001	0.001	0.000	0.000	0.000	0.000
208	A	283	ALA	0	0.030	0.026	36.830	0.001	0.001	0.000	0.000	0.000	0.000
209	A	284	ARG	1	0.891	0.932	36.383	-0.057	-0.057	0.000	0.000	0.000	0.000
210	A	285	TYR	0	-0.093	-0.030	37.029	0.001	0.001	0.000	0.000	0.000	0.000
211	A	286	VAL	0	-0.035	0.005	36.923	0.000	0.000	0.000	0.000	0.000	0.000
212	A	287	ASP	-1	-0.867	-0.901	32.477	0.080	0.080	0.000	0.000	0.000	0.000
213	A	295	GLY	0	0.039	0.019	30.286	0.002	0.002	0.000	0.000	0.000	0.000
214	A	296	ALA	0	-0.057	-0.012	30.537	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	297	PHE	0	0.059	0.004	32.418	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	298	ALA	0	-0.029	0.003	35.148	0.000	0.000	0.000	0.000	0.000	0.000
217	A	299	LEU	0	-0.022	-0.005	36.858	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	300	TYR	0	0.038	-0.015	36.426	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	301	LEU	0	-0.017	-0.016	42.413	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	302	GLU	-1	-0.718	-0.840	45.278	0.030	0.030	0.000	0.000	0.000	0.000
221	A	303	PRO	0	0.012	-0.004	46.521	0.000	0.000	0.000	0.000	0.000	0.000
222	A	304	TRP	0	-0.018	-0.002	48.585	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	305	HIS	0	0.016	0.016	50.193	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	306	ALA	0	0.005	-0.018	51.883	0.001	0.001	0.000	0.000	0.000	0.000
225	A	307	ASP	-1	-0.749	-0.857	50.471	0.030	0.030	0.000	0.000	0.000	0.000
226	A	308	ILE	0	-0.053	-0.017	46.199	0.002	0.002	0.000	0.000	0.000	0.000
227	A	309	PHE	0	-0.011	-0.024	47.090	0.001	0.001	0.000	0.000	0.000	0.000
228	A	310	ASP	-1	-0.873	-0.938	46.830	0.036	0.036	0.000	0.000	0.000	0.000
229	A	311	PHE	0	-0.054	-0.018	42.212	0.002	0.002	0.000	0.000	0.000	0.000
230	A	312	ILE	0	-0.030	-0.031	42.423	0.002	0.002	0.000	0.000	0.000	0.000
231	A	313	ASP	-1	-0.752	-0.874	41.411	0.044	0.044	0.000	0.000	0.000	0.000
232	A	314	ILE	0	-0.069	-0.010	39.486	0.001	0.001	0.000	0.000	0.000	0.000
233	A	315	ARG	1	0.898	0.933	32.334	-0.071	-0.071	0.000	0.000	0.000	0.000
234	A	316	LYS	1	0.821	0.933	37.396	-0.038	-0.038	0.000	0.000	0.000	0.000
235	A	317	ASN	0	-0.046	-0.034	37.852	0.002	0.002	0.000	0.000	0.000	0.000
236	A	318	HIS	0	-0.002	-0.008	39.770	0.001	0.001	0.000	0.000	0.000	0.000
237	A	319	GLY	0	0.016	0.029	43.253	0.000	0.000	0.000	0.000	0.000	0.000
238	A	320	LYS	1	0.878	0.926	46.167	-0.034	-0.034	0.000	0.000	0.000	0.000
239	A	321	GLU	-1	-0.846	-0.926	46.108	0.042	0.042	0.000	0.000	0.000	0.000
240	A	322	GLU	-1	-0.988	-0.983	46.222	0.035	0.035	0.000	0.000	0.000	0.000
241	A	323	ILE	0	-0.033	-0.033	46.656	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	324	ARG	1	0.863	0.920	41.571	-0.045	-0.045	0.000	0.000	0.000	0.000
243	A	325	ALA	0	-0.017	-0.011	39.715	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	326	ARG	1	0.922	0.969	34.009	-0.070	-0.070	0.000	0.000	0.000	0.000
245	A	327	ASP	-1	-0.895	-0.954	32.710	0.085	0.085	0.000	0.000	0.000	0.000
246	A	328	LEU	0	-0.028	0.001	34.632	0.001	0.001	0.000	0.000	0.000	0.000
247	A	329	PHE	0	-0.014	-0.009	30.615	0.000	0.000	0.000	0.000	0.000	0.000
248	A	330	PRO	0	0.031	0.041	35.990	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	331	ALA	0	0.002	-0.010	37.779	0.002	0.002	0.000	0.000	0.000	0.000
250	A	332	LEU	0	0.003	-0.009	39.452	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	333	TRP	0	-0.004	-0.009	40.485	0.002	0.002	0.000	0.000	0.000	0.000
252	A	334	ILE	0	-0.008	-0.028	42.899	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	335	PRO	0	0.049	0.032	45.508	0.000	0.000	0.000	0.000	0.000	0.000
254	A	336	ASP	-1	-0.757	-0.889	47.580	0.027	0.027	0.000	0.000	0.000	0.000
255	A	337	LEU	0	-0.006	0.006	49.238	0.000	0.000	0.000	0.000	0.000	0.000
256	A	338	PHE	0	-0.030	-0.011	46.087	0.000	0.000	0.000	0.000	0.000	0.000
257	A	339	MET	0	0.001	0.010	43.729	0.000	0.000	0.000	0.000	0.000	0.000
258	A	340	LYS	1	0.843	0.899	48.421	-0.022	-0.022	0.000	0.000	0.000	0.000
259	A	341	ARG	1	0.825	0.890	51.715	-0.021	-0.021	0.000	0.000	0.000	0.000
260	A	342	VAL	0	-0.027	-0.013	47.608	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	343	GLU	-1	-0.815	-0.874	48.916	0.022	0.022	0.000	0.000	0.000	0.000
262	A	344	GLU	-1	-0.936	-0.976	51.053	0.018	0.018	0.000	0.000	0.000	0.000
263	A	345	ASN	0	-0.029	-0.012	53.479	0.000	0.000	0.000	0.000	0.000	0.000
264	A	346	GLY	0	0.067	0.044	54.848	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	347	THR	0	-0.046	-0.030	56.232	0.001	0.001	0.000	0.000	0.000	0.000
266	A	348	TRP	0	0.020	-0.009	51.221	0.000	0.000	0.000	0.000	0.000	0.000
267	A	349	THR	0	0.005	-0.021	55.711	0.000	0.000	0.000	0.000	0.000	0.000
268	A	350	LEU	0	-0.025	0.002	52.873	0.001	0.001	0.000	0.000	0.000	0.000
269	A	351	PHE	0	0.040	0.001	55.511	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	352	SER	0	0.015	0.013	55.541	0.002	0.002	0.000	0.000	0.000	0.000
271	A	353	PRO	0	0.055	0.013	54.159	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	354	THR	0	-0.011	0.004	56.910	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	355	SER	0	0.003	0.003	60.093	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	356	ALA	0	-0.029	-0.004	58.517	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	357	PRO	0	0.027	0.026	58.261	0.001	0.001	0.000	0.000	0.000	0.000
276	A	358	GLY	0	0.081	0.025	57.112	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	359	LEU	0	0.025	0.033	54.250	0.000	0.000	0.000	0.000	0.000	0.000
278	A	360	SER	0	-0.031	-0.027	50.397	0.000	0.000	0.000	0.000	0.000	0.000
279	A	361	ASP	-1	-0.895	-0.950	51.088	0.026	0.026	0.000	0.000	0.000	0.000
280	A	362	CYS	0	-0.012	0.026	53.367	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	363	TYR	0	0.005	-0.038	50.099	0.001	0.001	0.000	0.000	0.000	0.000
282	A	364	GLY	0	0.024	0.002	51.452	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	365	ASP	-1	-0.879	-0.945	52.903	0.019	0.019	0.000	0.000	0.000	0.000
284	A	366	GLU	-1	-0.951	-0.967	56.462	0.020	0.020	0.000	0.000	0.000	0.000
285	A	367	PHE	0	-0.014	-0.011	53.064	0.000	0.000	0.000	0.000	0.000	0.000
286	A	368	GLU	-1	-0.788	-0.883	53.836	0.021	0.021	0.000	0.000	0.000	0.000
287	A	369	ALA	0	-0.006	0.014	57.339	0.000	0.000	0.000	0.000	0.000	0.000
288	A	370	LEU	0	-0.023	-0.016	58.430	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	371	TYR	0	-0.002	-0.007	55.041	0.000	0.000	0.000	0.000	0.000	0.000
290	A	372	THR	0	-0.012	-0.024	58.797	0.000	0.000	0.000	0.000	0.000	0.000
291	A	373	ARG	1	0.835	0.915	61.349	-0.017	-0.017	0.000	0.000	0.000	0.000
292	A	374	TYR	0	-0.029	-0.033	59.833	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	375	GLU	-1	-0.787	-0.845	59.252	0.020	0.020	0.000	0.000	0.000	0.000
294	A	376	LYS	1	0.920	0.947	62.534	-0.015	-0.015	0.000	0.000	0.000	0.000
295	A	377	GLU	-1	-0.833	-0.878	65.910	0.016	0.016	0.000	0.000	0.000	0.000
296	A	378	GLY	0	0.009	0.013	65.400	0.000	0.000	0.000	0.000	0.000	0.000
297	A	379	ARG	1	0.796	0.888	62.915	-0.018	-0.018	0.000	0.000	0.000	0.000
298	A	380	GLY	0	0.012	0.000	60.508	0.001	0.001	0.000	0.000	0.000	0.000
299	A	381	LYS	1	0.923	0.976	57.710	-0.024	-0.024	0.000	0.000	0.000	0.000
300	A	382	THR	0	-0.010	-0.007	58.480	0.001	0.001	0.000	0.000	0.000	0.000
301	A	383	ILE	0	-0.042	-0.018	54.302	0.000	0.000	0.000	0.000	0.000	0.000
302	A	384	LYS	1	0.878	0.934	55.085	-0.020	-0.020	0.000	0.000	0.000	0.000
303	A	385	ALA	0	0.044	0.011	52.188	0.001	0.001	0.000	0.000	0.000	0.000
304	A	386	GLN	0	-0.005	-0.024	50.244	0.001	0.001	0.000	0.000	0.000	0.000
305	A	387	LYS	1	0.933	0.991	49.800	-0.026	-0.026	0.000	0.000	0.000	0.000
306	A	388	LEU	0	0.019	0.001	47.535	0.001	0.001	0.000	0.000	0.000	0.000
307	A	389	TRP	0	0.034	0.023	42.416	0.002	0.002	0.000	0.000	0.000	0.000
308	A	390	TYR	0	-0.021	-0.016	45.107	0.001	0.001	0.000	0.000	0.000	0.000
309	A	391	SER	0	0.035	0.011	44.742	0.001	0.001	0.000	0.000	0.000	0.000
310	A	392	ILE	0	0.002	0.006	41.267	0.002	0.002	0.000	0.000	0.000	0.000
311	A	393	LEU	0	-0.017	-0.012	40.604	0.002	0.002	0.000	0.000	0.000	0.000
312	A	394	GLU	-1	-0.901	-0.937	39.804	0.037	0.037	0.000	0.000	0.000	0.000
313	A	395	ALA	0	0.033	0.021	39.631	0.002	0.002	0.000	0.000	0.000	0.000
314	A	396	GLN	0	-0.012	0.014	36.595	0.002	0.002	0.000	0.000	0.000	0.000
315	A	397	THR	0	-0.056	-0.049	35.302	0.003	0.003	0.000	0.000	0.000	0.000
316	A	398	GLU	-1	-0.928	-0.967	35.099	0.047	0.047	0.000	0.000	0.000	0.000
317	A	399	THR	0	-0.055	-0.027	34.377	0.004	0.004	0.000	0.000	0.000	0.000
318	A	400	GLY	0	-0.016	0.003	32.269	0.005	0.005	0.000	0.000	0.000	0.000
319	A	401	THR	0	-0.123	-0.046	33.285	0.001	0.001	0.000	0.000	0.000	0.000
320	A	402	PRO	0	0.050	0.003	36.034	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	403	PHE	0	0.012	0.004	32.250	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	404	VAL	0	-0.021	-0.011	36.574	-0.003	-0.003	0.000	0.000	0.000	0.000
323	A	405	VAL	0	0.015	-0.002	37.150	0.001	0.001	0.000	0.000	0.000	0.000
324	A	406	TYR	0	-0.029	-0.030	39.693	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	407	LYS	1	0.831	0.931	42.783	-0.029	-0.029	0.000	0.000	0.000	0.000
326	A	408	ASP	-1	-0.733	-0.858	45.300	0.027	0.027	0.000	0.000	0.000	0.000
327	A	409	ALA	0	-0.029	0.004	42.538	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	410	CYS	0	-0.048	-0.026	41.056	0.000	0.000	0.000	0.000	0.000	0.000
329	A	411	ASN	0	-0.036	-0.012	42.969	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	412	ARG	1	0.913	0.932	46.366	-0.026	-0.026	0.000	0.000	0.000	0.000
331	A	413	LYS	1	0.825	0.933	41.790	-0.031	-0.031	0.000	0.000	0.000	0.000
332	A	414	SER	0	0.074	0.047	42.666	0.001	0.001	0.000	0.000	0.000	0.000
333	A	415	ASN	0	0.046	-0.005	43.168	-0.003	-0.003	0.000	0.000	0.000	0.000
334	A	416	GLN	0	0.059	0.001	42.379	0.000	0.000	0.000	0.000	0.000	0.000
335	A	417	LYS	1	0.839	0.932	45.854	-0.024	-0.024	0.000	0.000	0.000	0.000
336	A	418	ASN	0	-0.047	-0.025	48.655	0.001	0.001	0.000	0.000	0.000	0.000
337	A	419	LEU	0	-0.045	-0.009	46.354	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	420	GLY	0	0.037	0.031	50.277	0.000	0.000	0.000	0.000	0.000	0.000
339	A	421	VAL	0	-0.057	-0.017	49.171	0.001	0.001	0.000	0.000	0.000	0.000
340	A	422	ILE	0	0.004	0.001	42.877	0.001	0.001	0.000	0.000	0.000	0.000
341	A	423	LYS	1	0.845	0.895	45.677	-0.029	-0.029	0.000	0.000	0.000	0.000
342	A	424	SER	0	-0.011	0.002	40.657	0.000	0.000	0.000	0.000	0.000	0.000
343	A	425	SER	0	0.014	0.008	36.767	0.001	0.001	0.000	0.000	0.000	0.000
344	A	426	ASN	0	0.009	-0.030	32.007	-0.003	-0.003	0.000	0.000	0.000	0.000
345	A	427	LEU	0	-0.003	-0.016	30.464	0.000	0.000	0.000	0.000	0.000	0.000
346	A	428	CYS	0	-0.060	-0.040	28.841	0.004	0.004	0.000	0.000	0.000	0.000
347	A	429	CYS	0	-0.018	0.029	31.095	0.002	0.002	0.000	0.000	0.000	0.000
348	A	430	GLU	-1	-0.765	-0.870	30.415	0.074	0.074	0.000	0.000	0.000	0.000
349	A	431	ILE	0	-0.042	-0.029	32.782	-0.004	-0.004	0.000	0.000	0.000	0.000
350	A	432	VAL	0	-0.023	-0.002	35.510	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	433	GLH	0	-0.007	-0.028	37.169	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	434	TYR	0	0.018	0.005	41.099	0.001	0.001	0.000	0.000	0.000	0.000
353	A	435	SER	0	-0.011	0.007	43.532	0.001	0.001	0.000	0.000	0.000	0.000
354	A	436	ALA	0	-0.013	-0.010	45.536	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	437	PRO	0	0.018	0.004	48.087	0.001	0.001	0.000	0.000	0.000	0.000
356	A	438	ASP	-1	-0.803	-0.892	49.430	0.028	0.028	0.000	0.000	0.000	0.000
357	A	439	GLU	-1	-0.860	-0.902	46.259	0.028	0.028	0.000	0.000	0.000	0.000
358	A	440	THR	0	-0.025	-0.029	41.017	0.001	0.001	0.000	0.000	0.000	0.000
359	A	441	ALA	0	0.013	0.011	40.244	0.000	0.000	0.000	0.000	0.000	0.000
360	A	442	VAL	0	0.037	0.025	35.933	0.003	0.003	0.000	0.000	0.000	0.000
361	A	444	ASN	0	0.024	-0.006	32.534	0.004	0.004	0.000	0.000	0.000	0.000
362	A	445	LEU	0	0.010	0.003	27.779	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	446	ALA	0	0.004	-0.004	25.777	0.002	0.002	0.000	0.000	0.000	0.000
364	A	447	SER	0	-0.021	0.005	22.026	0.003	0.003	0.000	0.000	0.000	0.000
365	A	448	VAL	0	0.020	0.001	22.856	0.003	0.003	0.000	0.000	0.000	0.000
366	A	449	ALA	0	0.013	-0.003	17.747	0.011	0.011	0.000	0.000	0.000	0.000
367	A	450	LEU	0	-0.026	-0.001	19.746	-0.012	-0.012	0.000	0.000	0.000	0.000
368	A	451	PRO	0	0.073	0.025	16.189	-0.016	-0.016	0.000	0.000	0.000	0.000
369	A	452	ALA	0	-0.038	-0.001	18.008	-0.012	-0.012	0.000	0.000	0.000	0.000
370	A	453	PHE	0	-0.015	-0.014	18.822	-0.018	-0.018	0.000	0.000	0.000	0.000
371	A	454	ILE	0	-0.033	0.000	18.278	-0.009	-0.009	0.000	0.000	0.000	0.000
372	A	455	GLU	-1	-0.833	-0.886	20.681	-0.017	-0.017	0.000	0.000	0.000	0.000
373	A	456	THR	0	-0.093	-0.037	20.587	-0.002	-0.002	0.000	0.000	0.000	0.000
374	A	457	SER	0	-0.043	-0.044	22.885	-0.005	-0.005	0.000	0.000	0.000	0.000
375	A	458	GLU	-1	-0.913	-0.939	26.358	-0.017	-0.017	0.000	0.000	0.000	0.000
376	A	459	ASP	-1	-0.943	-0.968	27.627	-0.050	-0.050	0.000	0.000	0.000	0.000
377	A	460	GLY	0	0.008	0.008	26.658	0.001	0.001	0.000	0.000	0.000	0.000
378	A	461	LYS	1	0.900	0.948	17.512	0.091	0.091	0.000	0.000	0.000	0.000
379	A	462	THR	0	-0.003	-0.017	23.838	0.004	0.004	0.000	0.000	0.000	0.000
380	A	463	SER	0	-0.002	0.008	20.118	-0.007	-0.007	0.000	0.000	0.000	0.000
381	A	464	THR	0	0.037	0.015	23.229	0.005	0.005	0.000	0.000	0.000	0.000
382	A	465	TYR	0	-0.010	-0.030	22.159	0.003	0.003	0.000	0.000	0.000	0.000
383	A	466	ASN	0	0.021	-0.008	25.043	0.000	0.000	0.000	0.000	0.000	0.000
384	A	467	PHE	0	0.051	-0.007	26.983	0.004	0.004	0.000	0.000	0.000	0.000
385	A	468	LYS	1	0.934	0.969	29.393	0.001	0.001	0.000	0.000	0.000	0.000
386	A	469	LYS	1	0.871	0.909	25.663	0.002	0.002	0.000	0.000	0.000	0.000
387	A	470	LEU	0	-0.013	0.020	25.214	0.003	0.003	0.000	0.000	0.000	0.000
388	A	471	HIS	0	0.022	0.021	27.346	0.003	0.003	0.000	0.000	0.000	0.000
389	A	472	GLU	-1	-0.824	-0.889	28.577	0.005	0.005	0.000	0.000	0.000	0.000
390	A	473	ILE	0	0.045	0.027	24.302	0.002	0.002	0.000	0.000	0.000	0.000
391	A	474	ALA	0	0.010	0.006	27.588	0.003	0.003	0.000	0.000	0.000	0.000
392	A	475	LYS	1	0.794	0.879	29.567	-0.013	-0.013	0.000	0.000	0.000	0.000
393	A	476	VAL	0	0.010	0.010	28.249	0.000	0.000	0.000	0.000	0.000	0.000
394	A	477	VAL	0	-0.018	-0.015	26.324	0.001	0.001	0.000	0.000	0.000	0.000
395	A	478	THR	0	0.001	-0.018	29.318	0.002	0.002	0.000	0.000	0.000	0.000
396	A	479	ARG	1	0.834	0.919	32.843	-0.018	-0.018	0.000	0.000	0.000	0.000
397	A	480	ASN	0	-0.019	-0.019	27.854	-0.004	-0.004	0.000	0.000	0.000	0.000
398	A	481	LEU	0	-0.012	-0.007	29.578	0.000	0.000	0.000	0.000	0.000	0.000
399	A	482	ASN	0	-0.005	-0.015	32.804	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	483	ARG	1	0.914	0.964	34.022	-0.024	-0.024	0.000	0.000	0.000	0.000
401	A	484	VAL	0	-0.031	-0.028	30.898	0.000	0.000	0.000	0.000	0.000	0.000
402	A	485	ILE	0	-0.020	0.003	34.259	0.000	0.000	0.000	0.000	0.000	0.000
403	A	486	ASP	-1	-0.814	-0.864	37.439	0.027	0.027	0.000	0.000	0.000	0.000
404	A	487	ARG	1	0.750	0.870	34.508	-0.030	-0.030	0.000	0.000	0.000	0.000
405	A	488	ASN	0	0.014	0.020	35.105	0.005	0.005	0.000	0.000	0.000	0.000
406	A	489	TYR	0	-0.028	-0.019	36.196	-0.002	-0.002	0.000	0.000	0.000	0.000
407	A	490	TYR	0	-0.024	-0.044	37.281	0.004	0.004	0.000	0.000	0.000	0.000
408	A	491	PRO	0	-0.044	-0.010	37.509	-0.002	-0.002	0.000	0.000	0.000	0.000
409	A	492	VAL	0	-0.014	-0.005	40.218	-0.001	-0.001	0.000	0.000	0.000	0.000
410	A	493	GLU	-1	-0.738	-0.830	43.311	0.029	0.029	0.000	0.000	0.000	0.000
411	A	494	GLU	-1	-0.761	-0.874	45.043	0.034	0.034	0.000	0.000	0.000	0.000
412	A	495	ALA	0	-0.011	-0.003	40.264	0.000	0.000	0.000	0.000	0.000	0.000
413	A	496	ARG	1	0.791	0.854	42.184	-0.028	-0.028	0.000	0.000	0.000	0.000
414	A	497	LYS	1	0.793	0.880	43.583	-0.027	-0.027	0.000	0.000	0.000	0.000
415	A	498	SER	0	0.026	0.016	42.995	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	499	ASN	0	-0.001	-0.020	37.261	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	500	MET	0	-0.069	-0.031	41.733	0.000	0.000	0.000	0.000	0.000	0.000
418	A	501	ARG	1	0.915	0.980	44.158	-0.025	-0.025	0.000	0.000	0.000	0.000
419	A	502	HIS	0	0.015	-0.033	43.460	-0.002	-0.002	0.000	0.000	0.000	0.000
420	A	503	ARG	1	0.814	0.916	40.393	-0.027	-0.027	0.000	0.000	0.000	0.000
421	A	504	PRO	0	-0.008	0.019	38.332	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	505	ILE	0	-0.028	-0.015	33.400	0.002	0.002	0.000	0.000	0.000	0.000
423	A	506	ALA	0	-0.017	-0.023	31.713	-0.001	-0.001	0.000	0.000	0.000	0.000
424	A	507	LEU	0	0.004	0.012	29.001	0.006	0.006	0.000	0.000	0.000	0.000
425	A	508	GLY	0	0.024	-0.014	26.727	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	509	VAL	0	-0.046	-0.024	23.585	-0.005	-0.005	0.000	0.000	0.000	0.000
427	A	510	GLN	0	0.013	0.004	17.326	0.031	0.031	0.000	0.000	0.000	0.000
428	A	511	GLY	0	0.090	0.047	17.634	-0.008	-0.008	0.000	0.000	0.000	0.000
429	A	512	LEU	0	-0.023	0.024	18.260	-0.013	-0.013	0.000	0.000	0.000	0.000
430	A	513	ALA	0	0.020	0.004	18.401	-0.008	-0.008	0.000	0.000	0.000	0.000
431	A	514	ASP	-1	-0.802	-0.891	13.894	0.288	0.288	0.000	0.000	0.000	0.000
432	A	515	THR	0	0.025	-0.012	16.862	-0.019	-0.019	0.000	0.000	0.000	0.000
433	A	516	PHE	0	-0.025	-0.006	19.596	-0.015	-0.015	0.000	0.000	0.000	0.000
434	A	517	MET	0	0.034	0.034	15.403	-0.012	-0.012	0.000	0.000	0.000	0.000
435	A	518	LEU	0	-0.034	-0.018	14.147	-0.016	-0.016	0.000	0.000	0.000	0.000
436	A	519	LEU	0	-0.054	-0.022	17.674	-0.021	-0.021	0.000	0.000	0.000	0.000
437	A	520	ARG	1	0.756	0.852	16.353	0.015	0.015	0.000	0.000	0.000	0.000
438	A	521	LEU	0	0.009	0.003	21.403	-0.006	-0.006	0.000	0.000	0.000	0.000
439	A	522	PRO	0	0.044	0.014	23.089	0.011	0.011	0.000	0.000	0.000	0.000
440	A	523	PHE	0	-0.008	0.002	22.641	-0.001	-0.001	0.000	0.000	0.000	0.000
441	A	524	ASP	-1	-0.882	-0.954	25.255	0.027	0.027	0.000	0.000	0.000	0.000
442	A	525	SER	0	-0.025	-0.007	27.034	-0.005	-0.005	0.000	0.000	0.000	0.000
443	A	526	GLU	-1	-0.812	-0.915	29.359	0.021	0.021	0.000	0.000	0.000	0.000
444	A	527	GLU	-1	-0.880	-0.953	28.351	0.010	0.010	0.000	0.000	0.000	0.000
445	A	528	ALA	0	0.006	0.009	26.178	0.003	0.003	0.000	0.000	0.000	0.000
446	A	529	ARG	1	0.749	0.860	27.765	-0.019	-0.019	0.000	0.000	0.000	0.000
447	A	530	LEU	0	-0.005	0.003	31.006	0.002	0.002	0.000	0.000	0.000	0.000
448	A	531	LEU	0	0.027	0.010	24.522	0.001	0.001	0.000	0.000	0.000	0.000
449	A	532	ASN	0	-0.034	-0.020	28.179	0.010	0.010	0.000	0.000	0.000	0.000
450	A	533	ILE	0	0.002	0.003	29.107	0.002	0.002	0.000	0.000	0.000	0.000
451	A	534	GLN	0	0.030	0.018	30.718	0.001	0.001	0.000	0.000	0.000	0.000
452	A	535	ILE	0	0.021	0.016	24.741	-0.001	-0.001	0.000	0.000	0.000	0.000
453	A	536	PHE	0	0.014	-0.019	27.161	0.002	0.002	0.000	0.000	0.000	0.000
454	A	537	GLU	-1	-0.751	-0.855	31.146	0.018	0.018	0.000	0.000	0.000	0.000
455	A	538	THR	0	-0.043	-0.032	30.201	-0.001	-0.001	0.000	0.000	0.000	0.000
456	A	539	ILE	0	0.018	-0.001	26.913	-0.001	-0.001	0.000	0.000	0.000	0.000
457	A	540	TYR	0	0.000	-0.001	31.358	-0.002	-0.002	0.000	0.000	0.000	0.000
458	A	541	HIS	1	0.808	0.885	34.775	-0.019	-0.019	0.000	0.000	0.000	0.000
459	A	542	ALA	0	-0.006	0.007	32.526	-0.002	-0.002	0.000	0.000	0.000	0.000
460	A	543	SER	0	0.002	-0.005	33.322	-0.002	-0.002	0.000	0.000	0.000	0.000
461	A	544	MET	0	0.032	0.012	34.997	-0.001	-0.001	0.000	0.000	0.000	0.000
462	A	545	GLU	-1	-0.827	-0.904	37.593	0.012	0.012	0.000	0.000	0.000	0.000
463	A	546	ALA	0	-0.031	-0.019	35.417	-0.002	-0.002	0.000	0.000	0.000	0.000
464	A	547	SER	0	0.011	-0.023	37.511	-0.001	-0.001	0.000	0.000	0.000	0.000
465	A	548	CYS	0	-0.050	-0.020	39.469	-0.001	-0.001	0.000	0.000	0.000	0.000
466	A	549	GLU	-1	-0.763	-0.858	38.408	0.012	0.012	0.000	0.000	0.000	0.000
467	A	550	LEU	0	-0.049	-0.042	37.324	-0.001	-0.001	0.000	0.000	0.000	0.000
468	A	551	ALA	0	-0.001	0.035	41.813	0.000	0.000	0.000	0.000	0.000	0.000
469	A	552	GLN	0	-0.070	-0.031	44.930	-0.001	-0.001	0.000	0.000	0.000	0.000
470	A	553	LYS	1	0.869	0.941	40.798	-0.013	-0.013	0.000	0.000	0.000	0.000
471	A	554	ASP	-1	-0.904	-0.951	42.731	0.017	0.017	0.000	0.000	0.000	0.000
472	A	555	GLY	0	0.007	0.016	46.240	0.001	0.001	0.000	0.000	0.000	0.000
473	A	556	PRO	0	-0.022	-0.018	46.297	0.001	0.001	0.000	0.000	0.000	0.000
474	A	557	TYR	0	0.005	0.034	44.211	0.000	0.000	0.000	0.000	0.000	0.000
475	A	558	GLU	-1	-0.855	-0.932	46.454	0.022	0.022	0.000	0.000	0.000	0.000
476	A	559	THR	0	-0.015	-0.011	47.138	-0.001	-0.001	0.000	0.000	0.000	0.000
477	A	560	PHE	0	-0.023	0.004	46.832	0.000	0.000	0.000	0.000	0.000	0.000
478	A	561	GLN	0	0.027	0.022	49.082	0.000	0.000	0.000	0.000	0.000	0.000
479	A	562	GLY	0	0.032	0.017	52.748	0.000	0.000	0.000	0.000	0.000	0.000
480	A	563	SER	0	-0.022	-0.009	47.767	0.001	0.001	0.000	0.000	0.000	0.000
481	A	564	PRO	0	-0.005	0.006	46.828	-0.001	-0.001	0.000	0.000	0.000	0.000
482	A	565	ALA	0	0.082	0.031	45.031	-0.001	-0.001	0.000	0.000	0.000	0.000
483	A	566	SER	0	-0.089	-0.050	47.036	-0.001	-0.001	0.000	0.000	0.000	0.000
484	A	567	GLN	0	-0.061	-0.037	50.319	-0.002	-0.002	0.000	0.000	0.000	0.000
485	A	568	GLY	0	0.022	0.001	48.734	-0.001	-0.001	0.000	0.000	0.000	0.000
486	A	569	ILE	0	-0.072	-0.026	47.143	0.000	0.000	0.000	0.000	0.000	0.000
487	A	570	LEU	0	0.013	0.005	42.605	0.001	0.001	0.000	0.000	0.000	0.000
488	A	571	GLN	0	0.051	0.028	38.757	0.000	0.000	0.000	0.000	0.000	0.000
489	A	572	PHE	0	0.052	0.016	39.830	0.000	0.000	0.000	0.000	0.000	0.000
490	A	573	ASP	-1	-0.804	-0.879	42.072	0.017	0.017	0.000	0.000	0.000	0.000
491	A	574	MET	0	-0.083	-0.019	44.380	0.000	0.000	0.000	0.000	0.000	0.000
492	A	575	TRP	0	-0.079	-0.064	38.952	0.001	0.001	0.000	0.000	0.000	0.000
493	A	576	ASP	-1	-0.921	-0.949	44.305	0.018	0.018	0.000	0.000	0.000	0.000
494	A	577	GLN	0	-0.055	-0.029	41.468	0.000	0.000	0.000	0.000	0.000	0.000
495	A	578	LYS	1	0.919	0.960	44.567	-0.013	-0.013	0.000	0.000	0.000	0.000
496	A	579	PRO	0	-0.015	0.006	40.668	0.001	0.001	0.000	0.000	0.000	0.000
497	A	580	TYR	0	-0.002	-0.014	35.940	-0.001	-0.001	0.000	0.000	0.000	0.000
498	A	581	GLY	0	0.000	0.005	39.371	-0.002	-0.002	0.000	0.000	0.000	0.000
499	A	582	MET	0	-0.060	-0.013	32.268	-0.001	-0.001	0.000	0.000	0.000	0.000
500	A	583	TRP	0	-0.066	-0.032	32.845	-0.002	-0.002	0.000	0.000	0.000	0.000
501	A	584	ASP	-1	-0.788	-0.864	38.736	0.008	0.008	0.000	0.000	0.000	0.000
502	A	585	TRP	0	0.000	-0.035	37.568	0.001	0.001	0.000	0.000	0.000	0.000
503	A	586	ASP	-1	-0.863	-0.918	43.296	0.011	0.011	0.000	0.000	0.000	0.000
504	A	587	THR	0	-0.048	-0.050	44.861	0.000	0.000	0.000	0.000	0.000	0.000
505	A	588	LEU	0	0.002	0.012	40.143	0.000	0.000	0.000	0.000	0.000	0.000
506	A	589	ARG	1	0.833	0.907	44.273	-0.014	-0.014	0.000	0.000	0.000	0.000
507	A	590	LYS	1	0.821	0.903	46.652	-0.008	-0.008	0.000	0.000	0.000	0.000
508	A	591	ASP	-1	-0.841	-0.932	45.861	0.009	0.009	0.000	0.000	0.000	0.000
509	A	592	ILE	0	0.014	0.011	42.703	0.000	0.000	0.000	0.000	0.000	0.000
510	A	593	MET	0	-0.044	0.006	46.941	0.000	0.000	0.000	0.000	0.000	0.000
511	A	594	LYS	1	0.841	0.939	50.509	-0.010	-0.010	0.000	0.000	0.000	0.000
512	A	595	HIS	0	-0.028	-0.042	47.546	0.000	0.000	0.000	0.000	0.000	0.000
513	A	596	GLY	0	0.050	0.032	47.711	0.000	0.000	0.000	0.000	0.000	0.000
514	A	597	VAL	0	0.004	-0.022	42.233	0.000	0.000	0.000	0.000	0.000	0.000
515	A	598	ARG	1	0.898	0.955	40.762	-0.021	-0.021	0.000	0.000	0.000	0.000
516	A	599	ASN	0	-0.045	-0.028	38.534	0.000	0.000	0.000	0.000	0.000	0.000
517	A	600	SER	0	-0.009	-0.009	40.885	0.000	0.000	0.000	0.000	0.000	0.000
518	A	601	LEU	0	-0.053	-0.019	38.291	0.000	0.000	0.000	0.000	0.000	0.000
519	A	602	THR	0	0.035	-0.013	35.160	0.001	0.001	0.000	0.000	0.000	0.000
520	A	603	MET	0	-0.024	0.022	30.682	0.004	0.004	0.000	0.000	0.000	0.000
521	A	604	ALA	0	0.003	-0.018	31.314	-0.003	-0.003	0.000	0.000	0.000	0.000
522	A	605	PRO	0	0.012	0.007	27.478	0.006	0.006	0.000	0.000	0.000	0.000
523	A	606	MET	0	0.008	0.028	25.031	-0.003	-0.003	0.000	0.000	0.000	0.000
524	A	607	PRO	0	0.011	-0.013	24.824	0.007	0.007	0.000	0.000	0.000	0.000
525	A	608	THR	0	-0.021	-0.017	20.992	0.004	0.004	0.000	0.000	0.000	0.000
526	A	609	ALA	0	0.046	0.027	19.791	0.014	0.014	0.000	0.000	0.000	0.000
527	A	610	SER	0	0.004	0.008	17.931	0.025	0.025	0.000	0.000	0.000	0.000
528	A	611	THR	0	0.010	-0.015	17.106	0.023	0.023	0.000	0.000	0.000	0.000
529	A	612	SER	0	0.051	0.030	16.645	-0.009	-0.009	0.000	0.000	0.000	0.000
530	A	613	GLN	0	-0.001	0.019	12.145	0.006	0.006	0.000	0.000	0.000	0.000
531	A	614	ILE	0	-0.082	-0.046	12.233	0.083	0.083	0.000	0.000	0.000	0.000
532	A	615	LEU	0	-0.013	-0.010	12.654	0.009	0.009	0.000	0.000	0.000	0.000
533	A	616	GLY	0	-0.078	-0.021	10.209	0.031	0.031	0.000	0.000	0.000	0.000
534	A	617	TYR	0	0.003	-0.005	11.080	0.015	0.015	0.000	0.000	0.000	0.000
535	A	618	ASN	0	0.019	0.008	13.899	0.017	0.017	0.000	0.000	0.000	0.000
536	A	619	GLU	-1	-0.927	-0.965	16.142	0.224	0.224	0.000	0.000	0.000	0.000
537	A	620	CYS	0	0.000	0.007	19.027	-0.010	-0.010	0.000	0.000	0.000	0.000
538	A	621	PHE	0	0.009	-0.023	21.727	-0.003	-0.003	0.000	0.000	0.000	0.000
539	A	622	GLU	-1	-0.860	-0.920	21.803	0.106	0.106	0.000	0.000	0.000	0.000
540	A	623	PRO	0	-0.001	-0.014	21.265	0.012	0.012	0.000	0.000	0.000	0.000
541	A	624	VAL	0	0.041	0.029	15.830	0.007	0.007	0.000	0.000	0.000	0.000
542	A	625	THR	0	-0.002	-0.011	18.292	-0.019	-0.019	0.000	0.000	0.000	0.000
543	A	626	SER	0	0.005	-0.005	15.356	-0.030	-0.030	0.000	0.000	0.000	0.000
544	A	627	ASN	0	-0.003	0.008	13.810	0.043	0.043	0.000	0.000	0.000	0.000
545	A	628	MET	0	-0.023	-0.003	11.051	-0.026	-0.026	0.000	0.000	0.000	0.000
546	A	629	TYR	0	-0.003	0.013	10.377	0.032	0.032	0.000	0.000	0.000	0.000
547	A	630	SER	0	-0.034	-0.046	10.670	-0.023	-0.023	0.000	0.000	0.000	0.000
548	A	638	PHE	0	-0.009	-0.021	7.530	-0.020	-0.020	0.000	0.000	0.000	0.000
549	A	639	GLN	0	0.045	0.046	7.153	-0.149	-0.149	0.000	0.000	0.000	0.000
550	A	640	VAL	0	-0.018	0.012	5.233	-0.170	-0.170	0.000	0.000	0.000	0.000
551	A	641	VAL	0	0.072	0.030	7.135	0.096	0.096	0.000	0.000	0.000	0.000
552	A	642	ASN	0	-0.044	-0.033	7.908	0.157	0.157	0.000	0.000	0.000	0.000
553	A	643	PRO	0	0.018	-0.016	7.268	-0.108	-0.108	0.000	0.000	0.000	0.000
554	A	644	TYR	0	-0.033	-0.046	8.686	-0.095	-0.095	0.000	0.000	0.000	0.000
555	A	645	LEU	0	0.045	0.040	11.946	-0.056	-0.056	0.000	0.000	0.000	0.000
556	A	646	LEU	0	-0.017	-0.011	6.126	-0.053	-0.053	0.000	0.000	0.000	0.000
557	A	647	ARG	1	0.797	0.878	9.066	0.230	0.230	0.000	0.000	0.000	0.000
558	A	648	ASP	-1	-0.720	-0.832	10.491	-0.071	-0.071	0.000	0.000	0.000	0.000
559	A	649	LEU	0	-0.022	-0.017	12.927	-0.009	-0.009	0.000	0.000	0.000	0.000
560	A	650	VAL	0	-0.031	-0.021	9.697	-0.010	-0.010	0.000	0.000	0.000	0.000
561	A	651	ASP	-1	-0.840	-0.881	13.036	-0.215	-0.215	0.000	0.000	0.000	0.000
562	A	652	LEU	0	-0.025	-0.001	15.383	0.018	0.018	0.000	0.000	0.000	0.000
563	A	653	GLY	0	-0.045	-0.020	15.992	0.011	0.011	0.000	0.000	0.000	0.000
564	A	654	ILE	0	-0.021	-0.008	16.965	0.007	0.007	0.000	0.000	0.000	0.000
565	A	655	TRP	0	-0.036	-0.024	9.473	0.038	0.038	0.000	0.000	0.000	0.000
566	A	656	ASP	-1	-0.821	-0.911	14.231	-0.189	-0.189	0.000	0.000	0.000	0.000
567	A	657	GLU	-1	-0.897	-0.971	13.638	-0.206	-0.206	0.000	0.000	0.000	0.000
568	A	658	GLY	0	-0.011	0.004	15.852	0.023	0.023	0.000	0.000	0.000	0.000
569	A	659	MET	0	-0.043	-0.018	15.709	0.019	0.019	0.000	0.000	0.000	0.000
570	A	660	LYS	1	0.861	0.931	9.810	0.266	0.266	0.000	0.000	0.000	0.000
571	A	661	GLN	0	0.017	0.011	14.466	0.019	0.019	0.000	0.000	0.000	0.000
572	A	662	TYR	0	0.018	-0.006	17.133	0.022	0.022	0.000	0.000	0.000	0.000
573	A	663	LEU	0	-0.001	0.003	12.448	0.017	0.017	0.000	0.000	0.000	0.000
574	A	664	ILE	0	-0.047	-0.027	13.830	0.026	0.026	0.000	0.000	0.000	0.000
575	A	665	THR	0	-0.079	-0.037	16.574	0.018	0.018	0.000	0.000	0.000	0.000
576	A	666	GLN	0	0.019	0.026	19.678	0.007	0.007	0.000	0.000	0.000	0.000
577	A	667	ASN	0	-0.053	-0.033	19.106	-0.001	-0.001	0.000	0.000	0.000	0.000
578	A	668	GLY	0	0.038	0.042	16.315	0.013	0.013	0.000	0.000	0.000	0.000
579	A	669	SER	0	-0.048	-0.055	17.017	0.004	0.004	0.000	0.000	0.000	0.000
580	A	670	ILE	0	0.028	0.001	17.074	-0.013	-0.013	0.000	0.000	0.000	0.000
581	A	671	GLN	0	-0.045	-0.028	20.047	-0.015	-0.015	0.000	0.000	0.000	0.000
582	A	672	GLY	0	-0.028	-0.024	23.543	-0.001	-0.001	0.000	0.000	0.000	0.000
583	A	673	LEU	0	0.046	0.023	18.876	-0.002	-0.002	0.000	0.000	0.000	0.000
584	A	674	PRO	0	-0.030	-0.014	23.399	-0.003	-0.003	0.000	0.000	0.000	0.000
585	A	675	ASN	0	0.005	0.000	22.081	0.009	0.009	0.000	0.000	0.000	0.000
586	A	676	VAL	0	0.040	0.028	19.161	-0.009	-0.009	0.000	0.000	0.000	0.000
587	A	677	PRO	0	0.054	0.030	20.449	0.012	0.012	0.000	0.000	0.000	0.000
588	A	678	GLN	0	-0.005	-0.018	22.767	0.001	0.001	0.000	0.000	0.000	0.000
589	A	679	GLU	-1	-0.832	-0.910	21.298	-0.023	-0.023	0.000	0.000	0.000	0.000
590	A	680	LEU	0	0.018	0.008	17.325	0.006	0.006	0.000	0.000	0.000	0.000
591	A	681	LYS	1	0.795	0.895	20.557	0.042	0.042	0.000	0.000	0.000	0.000
592	A	682	ASP	-1	-0.807	-0.899	22.586	0.014	0.014	0.000	0.000	0.000	0.000
593	A	683	LEU	0	-0.053	0.003	18.813	0.009	0.009	0.000	0.000	0.000	0.000
594	A	684	TYR	0	-0.070	-0.068	15.674	0.027	0.027	0.000	0.000	0.000	0.000
595	A	685	LYS	1	0.795	0.899	19.234	-0.020	-0.020	0.000	0.000	0.000	0.000
596	A	686	THR	0	0.011	0.006	19.979	0.017	0.017	0.000	0.000	0.000	0.000
597	A	687	VAL	0	0.028	0.022	21.439	-0.011	-0.011	0.000	0.000	0.000	0.000
598	A	688	TRP	0	-0.054	-0.032	22.349	-0.008	-0.008	0.000	0.000	0.000	0.000
599	A	689	GLU	-1	-0.869	-0.922	23.087	0.028	0.028	0.000	0.000	0.000	0.000
600	A	690	ILE	0	0.029	0.039	23.537	-0.005	-0.005	0.000	0.000	0.000	0.000
601	A	691	SER	0	-0.016	-0.016	27.565	0.001	0.001	0.000	0.000	0.000	0.000
602	A	692	GLN	0	0.062	0.016	28.223	0.003	0.003	0.000	0.000	0.000	0.000
603	A	693	LYS	1	0.957	0.980	32.085	-0.025	-0.025	0.000	0.000	0.000	0.000
604	A	694	THR	0	0.027	0.021	30.723	-0.002	-0.002	0.000	0.000	0.000	0.000
605	A	695	ILE	0	0.063	0.029	27.119	0.000	0.000	0.000	0.000	0.000	0.000
606	A	696	ILE	0	0.027	0.013	30.727	0.001	0.001	0.000	0.000	0.000	0.000
607	A	697	ASN	0	0.023	0.032	34.072	-0.001	-0.001	0.000	0.000	0.000	0.000
608	A	698	MET	0	0.058	0.048	27.508	-0.001	-0.001	0.000	0.000	0.000	0.000
609	A	699	ALA	0	0.006	0.008	31.646	0.001	0.001	0.000	0.000	0.000	0.000
610	A	700	ALA	0	-0.016	-0.009	32.641	-0.001	-0.001	0.000	0.000	0.000	0.000
611	A	701	ASP	-1	-0.846	-0.905	33.851	0.028	0.028	0.000	0.000	0.000	0.000
612	A	702	ARG	1	0.858	0.910	27.669	-0.064	-0.064	0.000	0.000	0.000	0.000
613	A	703	SER	0	-0.039	-0.052	33.414	0.001	0.001	0.000	0.000	0.000	0.000
614	A	704	VAL	0	-0.050	0.000	35.657	0.000	0.000	0.000	0.000	0.000	0.000
615	A	705	TYR	0	0.030	0.005	34.440	-0.003	-0.003	0.000	0.000	0.000	0.000
616	A	706	ILE	0	-0.060	-0.024	31.628	0.002	0.002	0.000	0.000	0.000	0.000
617	A	707	ASP	-1	-0.757	-0.868	35.405	0.032	0.032	0.000	0.000	0.000	0.000
618	A	708	GLN	0	-0.025	0.009	35.215	-0.001	-0.001	0.000	0.000	0.000	0.000
619	A	709	SER	0	-0.006	-0.035	35.227	-0.003	-0.003	0.000	0.000	0.000	0.000
620	A	710	HIS	0	0.006	-0.004	29.298	0.003	0.003	0.000	0.000	0.000	0.000
621	A	711	SER	0	0.021	0.000	28.188	-0.003	-0.003	0.000	0.000	0.000	0.000
622	A	712	LEU	0	0.000	0.008	28.628	0.006	0.006	0.000	0.000	0.000	0.000
623	A	713	ASN	0	-0.024	-0.026	25.398	-0.009	-0.009	0.000	0.000	0.000	0.000
624	A	714	LEU	0	0.003	0.006	29.003	-0.003	-0.003	0.000	0.000	0.000	0.000
625	A	715	PHE	0	0.003	-0.004	23.672	0.003	0.003	0.000	0.000	0.000	0.000
626	A	716	LEU	0	-0.036	-0.026	28.774	-0.007	-0.007	0.000	0.000	0.000	0.000
627	A	717	ARG	1	0.987	0.990	27.995	-0.032	-0.032	0.000	0.000	0.000	0.000
628	A	718	ALA	0	0.040	0.029	30.580	0.001	0.001	0.000	0.000	0.000	0.000
629	A	719	PRO	0	-0.028	0.002	33.180	-0.003	-0.003	0.000	0.000	0.000	0.000
630	A	720	THR	0	0.047	0.013	35.683	-0.001	-0.001	0.000	0.000	0.000	0.000
631	A	721	MET	0	0.113	0.047	39.423	0.001	0.001	0.000	0.000	0.000	0.000
632	A	722	GLY	0	0.021	0.033	41.868	0.000	0.000	0.000	0.000	0.000	0.000
633	A	723	LYS	1	0.902	0.935	34.644	-0.036	-0.036	0.000	0.000	0.000	0.000
634	A	724	LEU	0	0.045	0.013	36.217	0.001	0.001	0.000	0.000	0.000	0.000
635	A	725	THR	0	0.013	-0.009	38.706	0.001	0.001	0.000	0.000	0.000	0.000
636	A	726	SER	0	-0.004	-0.006	40.740	0.000	0.000	0.000	0.000	0.000	0.000
637	A	727	MET	0	-0.056	-0.007	35.441	0.000	0.000	0.000	0.000	0.000	0.000
638	A	728	HIS	0	0.034	0.003	37.828	0.000	0.000	0.000	0.000	0.000	0.000
639	A	729	PHE	0	0.003	-0.001	39.868	0.000	0.000	0.000	0.000	0.000	0.000
640	A	730	TYR	0	-0.058	-0.035	37.286	-0.002	-0.002	0.000	0.000	0.000	0.000
641	A	731	GLY	0	0.040	0.003	38.409	-0.001	-0.001	0.000	0.000	0.000	0.000
642	A	732	TRP	0	-0.068	-0.042	39.076	-0.001	-0.001	0.000	0.000	0.000	0.000
643	A	733	LYS	1	0.805	0.873	42.334	-0.024	-0.024	0.000	0.000	0.000	0.000
644	A	734	LYS	1	0.859	0.944	38.438	-0.029	-0.029	0.000	0.000	0.000	0.000
645	A	735	GLY	0	0.007	0.017	41.599	0.000	0.000	0.000	0.000	0.000	0.000
646	A	736	LEU	0	-0.040	-0.021	35.764	0.000	0.000	0.000	0.000	0.000	0.000
647	A	737	LYS	1	0.880	0.948	38.005	-0.039	-0.039	0.000	0.000	0.000	0.000
648	A	738	THR	0	0.011	0.020	33.741	-0.002	-0.002	0.000	0.000	0.000	0.000
649	A	739	GLY	0	-0.026	-0.003	35.576	0.001	0.001	0.000	0.000	0.000	0.000
650	A	740	MET	0	-0.045	-0.017	33.540	0.000	0.000	0.000	0.000	0.000	0.000
651	A	741	TYR	0	0.026	0.025	27.749	0.003	0.003	0.000	0.000	0.000	0.000
652	A	742	TYR	0	0.002	-0.001	28.495	-0.002	-0.002	0.000	0.000	0.000	0.000
653	A	743	LEU	0	-0.016	0.002	30.864	-0.002	-0.002	0.000	0.000	0.000	0.000
654	A	744	ARG	1	0.911	0.963	24.197	-0.105	-0.105	0.000	0.000	0.000	0.000
655	A	745	THR	0	0.026	-0.008	28.512	-0.005	-0.005	0.000	0.000	0.000	0.000
656	A	746	GLN	0	0.009	0.011	27.423	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:76:THR)