FMO DATABASE

FMODB ID: QYL8Y

Calculation Name: 4BP8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4BP8

Chain ID: A

ChEMBL ID:

UniProt ID: O76728

Base Structure: X-ray

Registration Date: 2023-06-22

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
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	712
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-17528999.220785
FMO2-HF: Nuclear repulsion	17244997.915477
FMO2-HF: Total energy	-284001.305308
FMO2-MP2: Total energy	-284823.26091

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:3:THR)

Summations of interaction energy for fragment #1(A:3: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.
-3.042	-0.272	-0.005	-1.388	-1.376	0.003

Interaction energy analysis for fragmet #1(A:3:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / q_NPA : -0.009

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	5	ARG	1	0.864	0.927	3.805	-4.643	-1.931	-0.004	-1.385	-1.322	0.003
4	A	6	GLY	0	0.038	0.006	5.797	-0.805	-0.747	-0.001	-0.003	-0.054	0.000
5	A	7	PRO	0	-0.030	-0.023	9.359	0.091	0.091	0.000	0.000	0.000	0.000
6	A	8	ILE	0	0.002	0.012	9.992	0.103	0.103	0.000	0.000	0.000	0.000
7	A	9	ALA	0	0.008	0.017	13.532	-0.073	-0.073	0.000	0.000	0.000	0.000
8	A	10	ALA	0	0.010	-0.004	17.017	0.026	0.026	0.000	0.000	0.000	0.000
9	A	11	HIS	0	-0.052	-0.038	17.606	-0.054	-0.054	0.000	0.000	0.000	0.000
10	A	12	ARG	1	0.741	0.837	20.413	-0.142	-0.142	0.000	0.000	0.000	0.000
11	A	13	PRO	0	-0.042	-0.013	24.130	0.009	0.009	0.000	0.000	0.000	0.000
12	A	14	HIS	0	0.050	0.027	26.898	-0.017	-0.017	0.000	0.000	0.000	0.000
13	A	15	GLU	-1	-0.863	-0.910	29.163	0.122	0.122	0.000	0.000	0.000	0.000
14	A	16	VAL	0	0.003	0.004	30.762	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	17	VAL	0	0.005	-0.004	33.422	0.003	0.003	0.000	0.000	0.000	0.000
16	A	18	PHE	0	-0.004	-0.005	32.462	0.000	0.000	0.000	0.000	0.000	0.000
17	A	19	GLY	0	0.019	0.000	38.139	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	20	LYS	1	0.807	0.900	41.963	-0.066	-0.066	0.000	0.000	0.000	0.000
19	A	21	VAL	0	0.008	-0.003	40.907	0.001	0.001	0.000	0.000	0.000	0.000
20	A	22	GLU	-1	-0.860	-0.916	44.379	0.061	0.061	0.000	0.000	0.000	0.000
21	A	23	GLY	0	-0.011	-0.009	46.488	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	24	GLU	-1	-0.852	-0.896	41.026	0.091	0.091	0.000	0.000	0.000	0.000
23	A	25	ASP	-1	-0.889	-0.937	45.308	0.074	0.074	0.000	0.000	0.000	0.000
24	A	26	ARG	1	0.775	0.843	38.638	-0.096	-0.096	0.000	0.000	0.000	0.000
25	A	27	GLY	0	0.062	0.034	43.997	0.004	0.004	0.000	0.000	0.000	0.000
26	A	28	ALA	0	-0.026	-0.023	46.254	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	29	ASN	0	-0.098	-0.053	47.020	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	30	PRO	0	-0.006	0.016	44.446	0.004	0.004	0.000	0.000	0.000	0.000
29	A	31	MET	0	-0.101	-0.059	38.986	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	32	ASP	-1	-0.826	-0.915	44.384	0.073	0.073	0.000	0.000	0.000	0.000
31	A	33	PRO	0	-0.010	-0.025	44.275	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	34	PRO	0	-0.037	0.017	40.888	0.004	0.004	0.000	0.000	0.000	0.000
33	A	35	ARG	1	0.886	0.950	37.215	-0.117	-0.117	0.000	0.000	0.000	0.000
34	A	36	ARG	1	0.865	0.905	35.165	-0.101	-0.101	0.000	0.000	0.000	0.000
35	A	37	ARG	1	0.820	0.900	28.848	-0.195	-0.195	0.000	0.000	0.000	0.000
36	A	38	VAL	0	0.016	0.009	26.660	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	39	ASP	-1	-0.778	-0.893	24.933	0.243	0.243	0.000	0.000	0.000	0.000
38	A	40	PRO	0	-0.018	0.001	21.721	-0.016	-0.016	0.000	0.000	0.000	0.000
39	A	41	LEU	0	0.032	0.004	18.755	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	42	PHE	0	0.010	0.012	22.780	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	43	TRP	0	-0.005	-0.019	20.064	-0.016	-0.016	0.000	0.000	0.000	0.000
42	A	44	LEU	0	0.005	0.007	20.169	-0.009	-0.009	0.000	0.000	0.000	0.000
43	A	45	ARG	1	0.727	0.830	24.707	-0.120	-0.120	0.000	0.000	0.000	0.000
44	A	46	ASP	-1	-0.730	-0.859	28.403	0.072	0.072	0.000	0.000	0.000	0.000
45	A	47	ASP	-1	-0.820	-0.887	30.587	0.105	0.105	0.000	0.000	0.000	0.000
46	A	48	ASN	0	-0.081	-0.055	33.688	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	49	ARG	1	0.779	0.890	30.288	-0.106	-0.106	0.000	0.000	0.000	0.000
48	A	50	ALA	0	0.008	-0.009	30.577	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	51	ASP	-1	-0.805	-0.902	26.944	0.069	0.069	0.000	0.000	0.000	0.000
50	A	52	PRO	0	-0.001	-0.010	27.163	0.005	0.005	0.000	0.000	0.000	0.000
51	A	53	GLU	-1	-0.817	-0.860	23.372	0.070	0.070	0.000	0.000	0.000	0.000
52	A	54	VAL	0	-0.033	-0.012	22.357	0.014	0.014	0.000	0.000	0.000	0.000
53	A	55	LEU	0	0.001	0.001	22.777	0.013	0.013	0.000	0.000	0.000	0.000
54	A	56	ALA	0	-0.009	0.010	21.038	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	57	HIS	0	-0.013	-0.018	15.824	-0.033	-0.033	0.000	0.000	0.000	0.000
56	A	58	LEU	0	0.012	-0.012	18.204	0.023	0.023	0.000	0.000	0.000	0.000
57	A	59	HIS	0	-0.030	-0.014	19.985	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	60	LEU	0	-0.016	0.000	14.535	-0.014	-0.014	0.000	0.000	0.000	0.000
59	A	61	GLU	-1	-0.833	-0.895	14.931	0.434	0.434	0.000	0.000	0.000	0.000
60	A	62	LYS	1	0.863	0.932	16.355	0.013	0.013	0.000	0.000	0.000	0.000
61	A	63	ASP	-1	-0.844	-0.938	15.407	-0.021	-0.021	0.000	0.000	0.000	0.000
62	A	64	TYR	0	-0.111	-0.043	7.402	-0.090	-0.090	0.000	0.000	0.000	0.000
63	A	65	TYR	0	0.028	-0.002	13.315	0.030	0.030	0.000	0.000	0.000	0.000
64	A	66	GLU	-1	-0.824	-0.904	15.878	0.028	0.028	0.000	0.000	0.000	0.000
65	A	67	LYS	1	0.902	0.953	9.803	0.255	0.255	0.000	0.000	0.000	0.000
66	A	68	ARG	1	0.803	0.879	6.442	-0.883	-0.883	0.000	0.000	0.000	0.000
67	A	69	ALA	0	0.007	0.007	13.123	0.019	0.019	0.000	0.000	0.000	0.000
68	A	70	VAL	0	-0.003	-0.004	15.106	-0.022	-0.022	0.000	0.000	0.000	0.000
69	A	71	ASP	-1	-0.802	-0.893	15.475	0.156	0.156	0.000	0.000	0.000	0.000
70	A	72	ILE	0	-0.023	0.001	17.426	0.008	0.008	0.000	0.000	0.000	0.000
71	A	73	LYS	1	0.883	0.949	19.346	-0.040	-0.040	0.000	0.000	0.000	0.000
72	A	74	ASP	-1	-0.837	-0.917	22.452	0.000	0.000	0.000	0.000	0.000	0.000
73	A	75	LEU	0	-0.051	-0.002	22.317	0.001	0.001	0.000	0.000	0.000	0.000
74	A	76	ALA	0	0.015	0.001	23.930	0.004	0.004	0.000	0.000	0.000	0.000
75	A	77	GLU	-1	-0.780	-0.863	25.742	0.032	0.032	0.000	0.000	0.000	0.000
76	A	78	THR	0	-0.050	-0.033	27.793	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	79	ILE	0	0.028	0.018	26.190	0.000	0.000	0.000	0.000	0.000	0.000
78	A	80	TYR	0	-0.002	-0.004	29.845	0.002	0.002	0.000	0.000	0.000	0.000
79	A	81	GLN	0	-0.032	-0.035	31.638	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	82	GLU	-1	-0.768	-0.850	31.314	0.070	0.070	0.000	0.000	0.000	0.000
81	A	83	HIS	0	-0.008	0.009	30.431	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	84	ILE	0	-0.034	-0.008	35.436	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	85	SER	0	-0.065	-0.041	37.749	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	86	HIS	0	0.028	0.007	35.691	0.001	0.001	0.000	0.000	0.000	0.000
85	A	87	ILE	0	-0.067	-0.031	40.428	0.002	0.002	0.000	0.000	0.000	0.000
86	A	88	GLU	-1	-0.846	-0.929	42.796	0.030	0.030	0.000	0.000	0.000	0.000
87	A	89	GLU	-1	-0.829	-0.890	44.647	0.029	0.029	0.000	0.000	0.000	0.000
88	A	90	THR	0	-0.053	-0.041	47.143	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	91	ASP	-1	-0.795	-0.859	50.180	0.037	0.037	0.000	0.000	0.000	0.000
90	A	92	MET	0	-0.035	-0.014	52.302	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	93	SER	0	-0.005	0.005	54.218	0.001	0.001	0.000	0.000	0.000	0.000
92	A	94	ALA	0	0.012	-0.006	55.199	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	95	PRO	0	0.044	0.028	57.181	0.000	0.000	0.000	0.000	0.000	0.000
94	A	96	TYR	0	-0.009	0.008	59.759	0.001	0.001	0.000	0.000	0.000	0.000
95	A	97	VAL	0	0.047	0.029	63.281	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	98	TYR	0	-0.027	-0.044	65.670	0.002	0.002	0.000	0.000	0.000	0.000
97	A	99	ASP	-1	-0.805	-0.891	68.183	0.024	0.024	0.000	0.000	0.000	0.000
98	A	100	ARG	1	0.924	0.968	72.016	-0.020	-0.020	0.000	0.000	0.000	0.000
99	A	101	PHE	0	0.012	-0.001	68.888	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	102	LEU	0	0.002	0.014	65.461	0.001	0.001	0.000	0.000	0.000	0.000
101	A	103	TYR	0	0.038	0.014	63.050	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	104	TYR	0	-0.033	-0.054	59.105	0.001	0.001	0.000	0.000	0.000	0.000
103	A	105	THR	0	-0.036	-0.035	54.455	0.000	0.000	0.000	0.000	0.000	0.000
104	A	106	ARG	1	0.743	0.822	55.167	-0.022	-0.022	0.000	0.000	0.000	0.000
105	A	107	ASP	-1	-0.867	-0.929	50.462	0.036	0.036	0.000	0.000	0.000	0.000
106	A	108	VAL	0	0.025	-0.008	51.683	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	109	LYS	1	0.829	0.891	44.916	-0.023	-0.023	0.000	0.000	0.000	0.000
108	A	110	GLY	0	-0.023	0.002	48.006	0.000	0.000	0.000	0.000	0.000	0.000
109	A	111	LEU	0	-0.051	-0.015	50.125	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	112	SER	0	-0.018	-0.014	47.581	0.001	0.001	0.000	0.000	0.000	0.000
111	A	113	TYR	0	-0.083	-0.036	48.925	0.002	0.002	0.000	0.000	0.000	0.000
112	A	114	LYS	1	0.859	0.937	51.446	-0.040	-0.040	0.000	0.000	0.000	0.000
113	A	115	LEU	0	0.031	0.015	53.924	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	116	HIS	1	0.786	0.890	56.269	-0.031	-0.031	0.000	0.000	0.000	0.000
115	A	117	CYS	0	-0.056	-0.031	59.896	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	118	ARG	1	0.825	0.894	62.601	-0.020	-0.020	0.000	0.000	0.000	0.000
117	A	119	VAL	0	0.030	0.038	65.812	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	120	PRO	0	0.035	0.006	67.895	0.001	0.001	0.000	0.000	0.000	0.000
119	A	121	ALA	0	-0.010	-0.016	70.493	0.000	0.000	0.000	0.000	0.000	0.000
120	A	122	GLY	0	-0.026	0.003	71.054	0.001	0.001	0.000	0.000	0.000	0.000
121	A	123	LYS	1	0.787	0.878	70.109	-0.017	-0.017	0.000	0.000	0.000	0.000
122	A	124	THR	0	0.021	-0.002	64.464	0.001	0.001	0.000	0.000	0.000	0.000
123	A	125	PRO	0	-0.029	-0.008	62.147	0.000	0.000	0.000	0.000	0.000	0.000
124	A	126	GLY	0	0.016	-0.008	61.023	0.000	0.000	0.000	0.000	0.000	0.000
125	A	127	GLU	-1	-0.863	-0.895	59.448	0.019	0.019	0.000	0.000	0.000	0.000
126	A	128	GLY	0	0.019	-0.006	62.360	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	129	GLU	-1	-0.962	-0.980	66.030	0.013	0.013	0.000	0.000	0.000	0.000
128	A	130	ASP	-1	-0.797	-0.879	68.720	0.016	0.016	0.000	0.000	0.000	0.000
129	A	131	GLU	-1	-0.747	-0.822	61.927	0.023	0.023	0.000	0.000	0.000	0.000
130	A	132	GLU	-1	-0.842	-0.900	66.658	0.019	0.019	0.000	0.000	0.000	0.000
131	A	133	ILE	0	0.017	-0.017	61.517	0.001	0.001	0.000	0.000	0.000	0.000
132	A	134	VAL	0	-0.053	-0.016	64.077	0.000	0.000	0.000	0.000	0.000	0.000
133	A	135	LEU	0	-0.016	-0.025	60.319	0.000	0.000	0.000	0.000	0.000	0.000
134	A	136	ASP	-1	-0.741	-0.861	57.332	0.025	0.025	0.000	0.000	0.000	0.000
135	A	137	GLU	-1	-0.747	-0.848	53.711	0.035	0.035	0.000	0.000	0.000	0.000
136	A	138	ASN	0	-0.010	-0.035	53.082	0.001	0.001	0.000	0.000	0.000	0.000
137	A	139	LYS	1	0.808	0.884	55.787	-0.018	-0.018	0.000	0.000	0.000	0.000
138	A	140	LEU	0	-0.033	0.000	57.673	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	141	ALA	0	0.084	0.034	53.081	0.000	0.000	0.000	0.000	0.000	0.000
140	A	142	GLU	-1	-0.854	-0.907	54.731	0.017	0.017	0.000	0.000	0.000	0.000
141	A	143	GLY	0	0.007	0.010	54.903	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	144	LYS	1	0.786	0.895	54.125	-0.023	-0.023	0.000	0.000	0.000	0.000
143	A	145	SER	0	0.002	0.002	49.243	0.000	0.000	0.000	0.000	0.000	0.000
144	A	146	PHE	0	0.026	0.021	47.977	0.003	0.003	0.000	0.000	0.000	0.000
145	A	147	CYS	0	0.004	-0.001	50.889	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	148	VAL	0	0.005	0.028	50.248	0.001	0.001	0.000	0.000	0.000	0.000
147	A	149	VAL	0	-0.002	-0.001	53.210	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	150	GLY	0	0.019	0.018	54.897	0.002	0.002	0.000	0.000	0.000	0.000
149	A	151	CYS	0	-0.071	-0.028	56.596	0.001	0.001	0.000	0.000	0.000	0.000
150	A	152	VAL	0	0.003	-0.008	59.293	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	153	ALA	0	0.011	0.006	61.863	0.001	0.001	0.000	0.000	0.000	0.000
152	A	154	PRO	0	-0.001	-0.001	64.780	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	155	ALA	0	0.029	0.036	68.018	0.001	0.001	0.000	0.000	0.000	0.000
154	A	156	PRO	0	-0.040	-0.005	70.027	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	157	PRO	0	-0.010	-0.009	72.655	0.000	0.000	0.000	0.000	0.000	0.000
156	A	158	GLU	-1	-0.899	-0.976	73.904	0.020	0.020	0.000	0.000	0.000	0.000
157	A	159	HIS	1	0.716	0.854	68.963	-0.025	-0.025	0.000	0.000	0.000	0.000
158	A	160	ALA	0	0.038	0.022	71.846	0.000	0.000	0.000	0.000	0.000	0.000
159	A	161	LEU	0	0.019	0.028	72.494	0.000	0.000	0.000	0.000	0.000	0.000
160	A	162	VAL	0	0.016	-0.012	66.171	0.001	0.001	0.000	0.000	0.000	0.000
161	A	163	ALA	0	0.048	0.042	66.736	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	164	TYR	0	-0.033	-0.027	60.985	0.000	0.000	0.000	0.000	0.000	0.000
163	A	165	SER	0	-0.025	-0.025	59.980	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	166	VAL	0	-0.010	-0.018	57.136	0.001	0.001	0.000	0.000	0.000	0.000
165	A	167	ASP	-1	-0.718	-0.843	53.661	0.039	0.039	0.000	0.000	0.000	0.000
166	A	168	TYR	0	-0.059	-0.068	54.772	0.000	0.000	0.000	0.000	0.000	0.000
167	A	169	CYS	0	-0.067	-0.024	53.801	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	170	GLY	0	0.007	0.011	50.050	0.001	0.001	0.000	0.000	0.000	0.000
169	A	171	ASP	-1	-0.877	-0.949	50.228	0.040	0.040	0.000	0.000	0.000	0.000
170	A	172	GLU	-1	-0.886	-0.918	50.900	0.054	0.054	0.000	0.000	0.000	0.000
171	A	173	VAL	0	-0.053	-0.019	54.146	0.000	0.000	0.000	0.000	0.000	0.000
172	A	174	TYR	0	0.001	0.020	53.031	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	175	SER	0	-0.048	0.007	59.056	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	176	ILE	0	-0.010	-0.014	62.098	0.000	0.000	0.000	0.000	0.000	0.000
175	A	177	ARG	1	0.824	0.893	64.695	-0.023	-0.023	0.000	0.000	0.000	0.000
176	A	178	PHE	0	0.064	0.022	66.604	0.001	0.001	0.000	0.000	0.000	0.000
177	A	179	VAL	0	-0.002	-0.003	64.874	0.000	0.000	0.000	0.000	0.000	0.000
178	A	180	ARG	1	0.841	0.896	65.486	-0.020	-0.020	0.000	0.000	0.000	0.000
179	A	181	ASP	-1	-0.791	-0.866	69.034	0.019	0.019	0.000	0.000	0.000	0.000
180	A	182	VAL	0	-0.007	0.012	71.245	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	183	VAL	0	-0.010	0.000	73.022	0.000	0.000	0.000	0.000	0.000	0.000
182	A	184	ALA	0	0.003	-0.005	72.720	0.000	0.000	0.000	0.000	0.000	0.000
183	A	185	ASP	-1	-0.823	-0.882	72.276	0.021	0.021	0.000	0.000	0.000	0.000
184	A	186	LYS	1	0.786	0.880	64.054	-0.025	-0.025	0.000	0.000	0.000	0.000
185	A	187	VAL	0	-0.033	-0.004	66.929	0.000	0.000	0.000	0.000	0.000	0.000
186	A	188	GLU	-1	-0.760	-0.880	64.648	0.027	0.027	0.000	0.000	0.000	0.000
187	A	189	GLY	0	0.033	0.007	62.330	0.000	0.000	0.000	0.000	0.000	0.000
188	A	190	THR	0	-0.046	-0.043	61.762	0.001	0.001	0.000	0.000	0.000	0.000
189	A	191	ASN	0	0.045	0.024	58.106	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	192	GLY	0	0.021	0.020	57.720	0.001	0.001	0.000	0.000	0.000	0.000
191	A	193	SER	0	-0.067	-0.039	59.379	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	194	VAL	0	0.004	-0.015	61.056	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	195	VAL	0	-0.025	-0.003	64.481	0.000	0.000	0.000	0.000	0.000	0.000
194	A	196	TRP	0	0.008	-0.014	66.907	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	197	GLY	0	0.061	0.030	70.217	0.001	0.001	0.000	0.000	0.000	0.000
196	A	198	PRO	0	-0.061	-0.040	73.621	0.000	0.000	0.000	0.000	0.000	0.000
197	A	199	ASN	0	-0.037	-0.035	76.510	0.000	0.000	0.000	0.000	0.000	0.000
198	A	200	ALA	0	0.007	0.020	74.600	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	201	GLU	-1	-0.850	-0.920	75.623	0.021	0.021	0.000	0.000	0.000	0.000
200	A	202	CYS	0	-0.031	-0.003	74.920	0.000	0.000	0.000	0.000	0.000	0.000
201	A	203	PHE	0	-0.019	0.002	68.199	0.000	0.000	0.000	0.000	0.000	0.000
202	A	204	PHE	0	0.023	0.002	68.950	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	205	TYR	0	-0.044	-0.047	65.027	0.001	0.001	0.000	0.000	0.000	0.000
204	A	206	ILE	0	0.010	0.012	61.318	0.000	0.000	0.000	0.000	0.000	0.000
205	A	207	THR	0	0.037	0.025	62.792	0.000	0.000	0.000	0.000	0.000	0.000
206	A	208	LYS	1	0.809	0.896	55.494	-0.044	-0.044	0.000	0.000	0.000	0.000
207	A	209	ASP	-1	-0.830	-0.907	60.230	0.034	0.034	0.000	0.000	0.000	0.000
208	A	210	ALA	0	-0.010	-0.016	59.003	0.001	0.001	0.000	0.000	0.000	0.000
209	A	211	SER	0	-0.040	-0.036	53.654	0.001	0.001	0.000	0.000	0.000	0.000
210	A	212	LYS	1	0.812	0.895	50.501	-0.048	-0.048	0.000	0.000	0.000	0.000
211	A	213	ARG	1	0.838	0.907	56.020	-0.043	-0.043	0.000	0.000	0.000	0.000
212	A	214	ASP	-1	-0.779	-0.873	57.155	0.041	0.041	0.000	0.000	0.000	0.000
213	A	215	ASN	0	-0.047	-0.050	59.639	0.000	0.000	0.000	0.000	0.000	0.000
214	A	216	LYS	1	0.872	0.947	62.872	-0.035	-0.035	0.000	0.000	0.000	0.000
215	A	217	VAL	0	0.005	0.004	65.305	0.001	0.001	0.000	0.000	0.000	0.000
216	A	218	TRP	0	-0.002	-0.010	67.025	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	219	ARG	1	0.855	0.913	70.156	-0.024	-0.024	0.000	0.000	0.000	0.000
218	A	220	HIS	1	0.777	0.868	71.428	-0.024	-0.024	0.000	0.000	0.000	0.000
219	A	221	ILE	0	-0.041	-0.033	73.319	0.000	0.000	0.000	0.000	0.000	0.000
220	A	222	ILE	0	-0.030	-0.016	73.026	0.000	0.000	0.000	0.000	0.000	0.000
221	A	223	GLY	0	0.002	-0.005	76.452	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	224	GLN	0	-0.062	-0.029	77.037	0.000	0.000	0.000	0.000	0.000	0.000
223	A	225	PRO	0	0.008	0.011	75.453	0.000	0.000	0.000	0.000	0.000	0.000
224	A	226	GLN	0	0.038	0.002	67.418	0.000	0.000	0.000	0.000	0.000	0.000
225	A	227	SER	0	-0.036	-0.019	73.165	0.000	0.000	0.000	0.000	0.000	0.000
226	A	228	GLU	-1	-0.924	-0.956	75.357	0.019	0.019	0.000	0.000	0.000	0.000
227	A	229	ASP	-1	-0.732	-0.820	71.656	0.025	0.025	0.000	0.000	0.000	0.000
228	A	230	VAL	0	-0.022	-0.015	74.507	0.000	0.000	0.000	0.000	0.000	0.000
229	A	231	CYS	0	-0.018	0.005	70.096	0.001	0.001	0.000	0.000	0.000	0.000
230	A	232	LEU	0	-0.081	-0.035	71.317	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	233	TYR	0	-0.026	-0.030	66.161	0.000	0.000	0.000	0.000	0.000	0.000
232	A	234	THR	0	0.007	-0.004	67.364	0.000	0.000	0.000	0.000	0.000	0.000
233	A	235	ASP	-1	-0.764	-0.863	63.958	0.041	0.041	0.000	0.000	0.000	0.000
234	A	236	ASP	-1	-0.795	-0.881	63.391	0.038	0.038	0.000	0.000	0.000	0.000
235	A	237	ASP	-1	-0.826	-0.908	61.124	0.046	0.046	0.000	0.000	0.000	0.000
236	A	238	PRO	0	-0.030	-0.021	57.715	0.001	0.001	0.000	0.000	0.000	0.000
237	A	239	LEU	0	-0.028	-0.007	55.774	0.002	0.002	0.000	0.000	0.000	0.000
238	A	240	PHE	0	-0.054	-0.034	57.075	0.002	0.002	0.000	0.000	0.000	0.000
239	A	241	SER	0	0.037	0.027	57.067	0.000	0.000	0.000	0.000	0.000	0.000
240	A	242	VAL	0	-0.069	-0.028	59.199	0.000	0.000	0.000	0.000	0.000	0.000
241	A	243	GLY	0	0.042	0.012	60.653	0.001	0.001	0.000	0.000	0.000	0.000
242	A	244	VAL	0	-0.017	-0.019	62.361	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	245	GLY	0	0.029	0.022	63.615	0.001	0.001	0.000	0.000	0.000	0.000
244	A	246	ARG	1	0.767	0.869	65.659	-0.028	-0.028	0.000	0.000	0.000	0.000
245	A	247	SER	0	0.032	0.001	67.628	0.001	0.001	0.000	0.000	0.000	0.000
246	A	248	GLY	0	0.102	0.048	68.795	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	249	ASP	-1	-0.825	-0.891	69.499	0.027	0.027	0.000	0.000	0.000	0.000
248	A	250	GLY	0	-0.004	0.001	72.092	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	251	LYS	1	0.847	0.919	73.249	-0.025	-0.025	0.000	0.000	0.000	0.000
250	A	252	THR	0	0.018	0.014	72.843	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	253	LEU	0	-0.012	0.016	69.324	0.001	0.001	0.000	0.000	0.000	0.000
252	A	254	ILE	0	0.008	-0.008	66.984	0.000	0.000	0.000	0.000	0.000	0.000
253	A	255	ILE	0	0.018	0.010	66.951	0.000	0.000	0.000	0.000	0.000	0.000
254	A	256	CYS	0	-0.013	-0.005	62.577	0.000	0.000	0.000	0.000	0.000	0.000
255	A	257	SER	0	0.007	0.010	62.510	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	258	MET	0	-0.007	-0.003	58.197	0.000	0.000	0.000	0.000	0.000	0.000
257	A	259	SER	0	0.087	0.046	56.592	0.001	0.001	0.000	0.000	0.000	0.000
258	A	260	SER	0	0.043	0.013	52.399	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	261	GLU	-1	-0.821	-0.888	53.996	0.059	0.059	0.000	0.000	0.000	0.000
260	A	262	THR	0	-0.021	-0.004	56.427	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	263	SER	0	0.012	0.003	59.874	0.001	0.001	0.000	0.000	0.000	0.000
262	A	264	GLU	-1	-0.780	-0.876	62.217	0.037	0.037	0.000	0.000	0.000	0.000
263	A	265	SER	0	-0.046	-0.034	65.259	0.001	0.001	0.000	0.000	0.000	0.000
264	A	266	HIS	0	0.041	0.018	67.675	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	267	LEU	0	0.001	0.003	70.256	0.000	0.000	0.000	0.000	0.000	0.000
266	A	268	LEU	0	0.004	0.001	72.855	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	269	ASP	-1	-0.844	-0.919	74.885	0.025	0.025	0.000	0.000	0.000	0.000
268	A	270	LEU	0	0.022	0.002	72.938	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	271	ARG	1	0.843	0.904	77.557	-0.025	-0.025	0.000	0.000	0.000	0.000
270	A	272	LYS	1	0.829	0.939	80.287	-0.025	-0.025	0.000	0.000	0.000	0.000
271	A	273	GLY	0	0.042	0.034	80.930	0.000	0.000	0.000	0.000	0.000	0.000
272	A	274	VAL	0	0.014	-0.021	78.801	0.001	0.001	0.000	0.000	0.000	0.000
273	A	275	LYS	1	0.940	0.963	79.596	-0.019	-0.019	0.000	0.000	0.000	0.000
274	A	276	HIS	0	0.001	0.025	79.138	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	277	ASN	0	0.057	0.016	77.208	0.001	0.001	0.000	0.000	0.000	0.000
276	A	278	THR	0	0.011	0.007	77.058	0.000	0.000	0.000	0.000	0.000	0.000
277	A	279	LEU	0	0.011	0.008	71.350	0.000	0.000	0.000	0.000	0.000	0.000
278	A	280	GLU	-1	-0.861	-0.916	74.961	0.026	0.026	0.000	0.000	0.000	0.000
279	A	281	MET	0	0.002	0.018	70.804	0.001	0.001	0.000	0.000	0.000	0.000
280	A	282	VAL	0	-0.013	-0.001	69.884	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	283	ARG	1	0.808	0.857	67.382	-0.040	-0.040	0.000	0.000	0.000	0.000
282	A	284	PRO	0	0.008	0.015	69.040	0.001	0.001	0.000	0.000	0.000	0.000
283	A	285	ARG	1	0.751	0.870	63.790	-0.041	-0.041	0.000	0.000	0.000	0.000
284	A	286	GLU	-1	-0.802	-0.874	65.224	0.041	0.041	0.000	0.000	0.000	0.000
285	A	287	LYS	1	0.820	0.882	57.286	-0.055	-0.055	0.000	0.000	0.000	0.000
286	A	288	GLY	0	0.046	0.034	58.892	0.000	0.000	0.000	0.000	0.000	0.000
287	A	289	VAL	0	-0.067	-0.034	59.817	0.001	0.001	0.000	0.000	0.000	0.000
288	A	290	ARG	1	0.949	0.979	52.879	-0.062	-0.062	0.000	0.000	0.000	0.000
289	A	291	TYR	0	-0.101	-0.080	60.235	0.000	0.000	0.000	0.000	0.000	0.000
290	A	292	THR	0	-0.002	0.002	60.673	0.001	0.001	0.000	0.000	0.000	0.000
291	A	293	VAL	0	-0.017	-0.007	63.007	0.000	0.000	0.000	0.000	0.000	0.000
292	A	294	GLU	-1	-0.781	-0.890	64.885	0.036	0.036	0.000	0.000	0.000	0.000
293	A	295	MET	0	-0.077	-0.034	67.503	0.000	0.000	0.000	0.000	0.000	0.000
294	A	296	HIS	0	-0.021	0.000	70.914	0.000	0.000	0.000	0.000	0.000	0.000
295	A	297	GLY	0	0.009	0.019	73.021	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	298	THR	0	-0.053	-0.044	75.107	0.000	0.000	0.000	0.000	0.000	0.000
297	A	299	ASP	-1	-0.852	-0.918	77.482	0.026	0.026	0.000	0.000	0.000	0.000
298	A	300	THR	0	-0.015	0.005	75.108	0.000	0.000	0.000	0.000	0.000	0.000
299	A	301	LEU	0	0.026	0.006	71.205	0.000	0.000	0.000	0.000	0.000	0.000
300	A	302	ILE	0	-0.016	-0.007	65.643	0.000	0.000	0.000	0.000	0.000	0.000
301	A	303	VAL	0	-0.016	-0.018	65.928	0.000	0.000	0.000	0.000	0.000	0.000
302	A	304	LEU	0	0.024	0.042	58.593	0.000	0.000	0.000	0.000	0.000	0.000
303	A	305	THR	0	-0.007	-0.034	62.029	0.000	0.000	0.000	0.000	0.000	0.000
304	A	306	ASN	0	0.037	0.013	57.840	0.002	0.002	0.000	0.000	0.000	0.000
305	A	307	LYS	1	0.854	0.915	60.472	-0.040	-0.040	0.000	0.000	0.000	0.000
306	A	308	ASP	-1	-0.818	-0.894	63.798	0.043	0.043	0.000	0.000	0.000	0.000
307	A	309	LYS	1	0.977	0.981	60.062	-0.052	-0.052	0.000	0.000	0.000	0.000
308	A	310	CYS	0	-0.024	0.029	59.417	0.001	0.001	0.000	0.000	0.000	0.000
309	A	311	VAL	0	0.081	0.031	54.679	0.000	0.000	0.000	0.000	0.000	0.000
310	A	312	ASN	0	-0.025	-0.025	53.503	0.003	0.003	0.000	0.000	0.000	0.000
311	A	313	GLY	0	0.004	0.019	55.708	0.000	0.000	0.000	0.000	0.000	0.000
312	A	314	LYS	1	0.800	0.879	58.852	-0.045	-0.045	0.000	0.000	0.000	0.000
313	A	315	VAL	0	0.030	0.004	62.382	0.000	0.000	0.000	0.000	0.000	0.000
314	A	316	VAL	0	-0.050	-0.011	64.940	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	317	LEU	0	0.032	0.024	68.553	0.000	0.000	0.000	0.000	0.000	0.000
316	A	318	THR	0	-0.034	-0.041	71.754	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	319	LYS	1	0.930	0.954	74.372	-0.030	-0.030	0.000	0.000	0.000	0.000
318	A	320	ARG	1	0.814	0.868	76.139	-0.027	-0.027	0.000	0.000	0.000	0.000
319	A	321	SER	0	-0.039	-0.020	77.639	0.000	0.000	0.000	0.000	0.000	0.000
320	A	322	ALA	0	-0.017	-0.015	78.683	0.000	0.000	0.000	0.000	0.000	0.000
321	A	323	PRO	0	0.024	0.039	73.781	0.001	0.001	0.000	0.000	0.000	0.000
322	A	324	THR	0	0.059	0.022	73.039	0.001	0.001	0.000	0.000	0.000	0.000
323	A	325	ASP	-1	-0.922	-0.943	73.686	0.032	0.032	0.000	0.000	0.000	0.000
324	A	326	TRP	0	-0.029	-0.030	66.236	0.001	0.001	0.000	0.000	0.000	0.000
325	A	327	GLY	0	0.021	0.016	71.085	0.001	0.001	0.000	0.000	0.000	0.000
326	A	328	THR	0	-0.021	-0.004	72.953	0.000	0.000	0.000	0.000	0.000	0.000
327	A	329	VAL	0	-0.014	-0.015	67.031	0.000	0.000	0.000	0.000	0.000	0.000
328	A	330	LEU	0	0.010	0.030	68.334	0.000	0.000	0.000	0.000	0.000	0.000
329	A	331	ILE	0	0.024	0.016	62.763	0.000	0.000	0.000	0.000	0.000	0.000
330	A	332	PRO	0	0.003	0.000	64.345	0.001	0.001	0.000	0.000	0.000	0.000
331	A	333	HIS	0	0.029	0.028	57.715	0.002	0.002	0.000	0.000	0.000	0.000
332	A	334	ASP	-1	-0.755	-0.880	57.339	0.055	0.055	0.000	0.000	0.000	0.000
333	A	335	ASP	-1	-0.868	-0.913	55.159	0.059	0.059	0.000	0.000	0.000	0.000
334	A	336	LYS	1	0.735	0.841	53.020	-0.055	-0.055	0.000	0.000	0.000	0.000
335	A	337	VAL	0	-0.029	-0.016	53.082	0.002	0.002	0.000	0.000	0.000	0.000
336	A	338	THR	0	-0.025	0.004	51.276	0.000	0.000	0.000	0.000	0.000	0.000
337	A	339	ILE	0	-0.013	-0.016	54.044	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	340	ASP	-1	-0.829	-0.914	52.170	0.065	0.065	0.000	0.000	0.000	0.000
339	A	341	ASP	-1	-0.896	-0.921	55.404	0.050	0.050	0.000	0.000	0.000	0.000
340	A	342	VAL	0	0.006	-0.018	58.074	0.000	0.000	0.000	0.000	0.000	0.000
341	A	343	ALA	0	-0.018	0.006	61.513	0.000	0.000	0.000	0.000	0.000	0.000
342	A	344	VAL	0	-0.018	-0.011	63.488	0.000	0.000	0.000	0.000	0.000	0.000
343	A	345	PHE	0	-0.015	-0.014	64.040	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	346	ALA	0	-0.027	-0.016	69.367	0.000	0.000	0.000	0.000	0.000	0.000
345	A	347	LYS	1	0.831	0.903	71.718	-0.027	-0.027	0.000	0.000	0.000	0.000
346	A	348	PHE	0	-0.033	-0.027	64.832	0.000	0.000	0.000	0.000	0.000	0.000
347	A	349	ALA	0	0.024	0.022	65.941	0.000	0.000	0.000	0.000	0.000	0.000
348	A	350	VAL	0	-0.024	-0.012	59.822	0.000	0.000	0.000	0.000	0.000	0.000
349	A	351	LEU	0	0.005	0.006	59.226	0.000	0.000	0.000	0.000	0.000	0.000
350	A	352	SER	0	0.007	-0.023	54.667	0.000	0.000	0.000	0.000	0.000	0.000
351	A	353	GLY	0	0.023	0.015	52.951	0.000	0.000	0.000	0.000	0.000	0.000
352	A	354	ARG	1	0.769	0.865	44.828	-0.079	-0.079	0.000	0.000	0.000	0.000
353	A	355	ARG	1	0.896	0.937	50.637	-0.062	-0.062	0.000	0.000	0.000	0.000
354	A	356	ASP	-1	-0.817	-0.885	48.592	0.072	0.072	0.000	0.000	0.000	0.000
355	A	357	GLY	0	0.088	0.043	45.254	0.000	0.000	0.000	0.000	0.000	0.000
356	A	358	LEU	0	-0.074	-0.016	44.893	0.004	0.004	0.000	0.000	0.000	0.000
357	A	359	THR	0	0.013	0.011	47.301	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	360	ARG	1	0.772	0.882	49.501	-0.064	-0.064	0.000	0.000	0.000	0.000
359	A	361	VAL	0	0.053	0.029	53.120	0.000	0.000	0.000	0.000	0.000	0.000
360	A	362	TRP	0	-0.038	-0.018	54.675	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	363	THR	0	-0.030	-0.023	59.720	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	364	VAL	0	0.009	0.020	63.350	0.000	0.000	0.000	0.000	0.000	0.000
363	A	365	ARG	1	0.969	0.971	66.743	-0.033	-0.033	0.000	0.000	0.000	0.000
364	A	366	LEU	0	0.000	0.011	70.229	0.000	0.000	0.000	0.000	0.000	0.000
365	A	367	GLY	0	0.018	0.021	73.889	0.000	0.000	0.000	0.000	0.000	0.000
366	A	368	PRO	0	-0.067	-0.056	76.336	0.000	0.000	0.000	0.000	0.000	0.000
367	A	369	ASP	-1	-0.855	-0.928	78.504	0.027	0.027	0.000	0.000	0.000	0.000
368	A	370	ASN	0	-0.055	-0.022	78.079	0.000	0.000	0.000	0.000	0.000	0.000
369	A	371	LEU	0	0.014	0.016	76.600	0.000	0.000	0.000	0.000	0.000	0.000
370	A	372	PHE	0	-0.020	-0.008	69.434	0.000	0.000	0.000	0.000	0.000	0.000
371	A	373	SER	0	0.013	0.015	72.089	0.000	0.000	0.000	0.000	0.000	0.000
372	A	374	SER	0	0.034	-0.017	68.773	0.000	0.000	0.000	0.000	0.000	0.000
373	A	375	ALA	0	-0.058	-0.022	68.154	0.001	0.001	0.000	0.000	0.000	0.000
374	A	376	THR	0	-0.046	-0.033	69.200	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	377	LEU	0	-0.040	-0.010	62.203	0.000	0.000	0.000	0.000	0.000	0.000
376	A	378	LYS	1	0.865	0.939	62.226	-0.038	-0.038	0.000	0.000	0.000	0.000
377	A	379	GLU	-1	-0.776	-0.889	54.836	0.056	0.056	0.000	0.000	0.000	0.000
378	A	380	LEU	0	-0.061	-0.027	57.368	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	381	HIS	0	0.009	0.008	55.477	0.003	0.003	0.000	0.000	0.000	0.000
380	A	382	PHE	0	0.003	-0.019	51.902	-0.002	-0.002	0.000	0.000	0.000	0.000
381	A	383	ASP	-1	-0.876	-0.928	51.992	0.047	0.047	0.000	0.000	0.000	0.000
382	A	384	GLU	-1	-0.730	-0.773	45.672	0.064	0.064	0.000	0.000	0.000	0.000
383	A	385	PRO	0	-0.010	-0.003	44.575	0.000	0.000	0.000	0.000	0.000	0.000
384	A	386	VAL	0	-0.055	-0.045	41.427	0.004	0.004	0.000	0.000	0.000	0.000
385	A	387	PHE	0	0.013	0.010	44.757	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	388	THR	0	-0.035	-0.033	45.379	0.001	0.001	0.000	0.000	0.000	0.000
387	A	389	ALA	0	-0.019	-0.010	47.313	-0.003	-0.003	0.000	0.000	0.000	0.000
388	A	390	HIS	0	0.022	0.000	47.871	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	391	VAL	0	0.065	0.036	53.152	-0.002	-0.002	0.000	0.000	0.000	0.000
390	A	392	VAL	0	-0.027	-0.021	54.415	0.002	0.002	0.000	0.000	0.000	0.000
391	A	393	CYS	0	0.081	0.028	56.988	-0.002	-0.002	0.000	0.000	0.000	0.000
392	A	394	SER	0	0.029	0.022	56.395	-0.002	-0.002	0.000	0.000	0.000	0.000
393	A	395	GLN	0	0.000	-0.002	56.789	-0.002	-0.002	0.000	0.000	0.000	0.000
394	A	396	MET	0	-0.060	0.007	60.893	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	397	LYS	1	0.857	0.936	61.876	-0.034	-0.034	0.000	0.000	0.000	0.000
396	A	398	THR	0	-0.019	-0.014	66.298	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	399	TYR	0	0.098	0.053	68.960	0.001	0.001	0.000	0.000	0.000	0.000
398	A	400	ASP	-1	-0.830	-0.917	70.746	0.026	0.026	0.000	0.000	0.000	0.000
399	A	401	ALA	0	0.001	0.020	67.787	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	402	SER	0	0.030	0.003	69.608	0.000	0.000	0.000	0.000	0.000	0.000
401	A	403	LEU	0	-0.018	0.002	64.835	0.000	0.000	0.000	0.000	0.000	0.000
402	A	404	LEU	0	0.035	0.013	61.145	0.000	0.000	0.000	0.000	0.000	0.000
403	A	405	ARG	1	0.760	0.839	58.321	-0.034	-0.034	0.000	0.000	0.000	0.000
404	A	406	LEU	0	-0.033	-0.015	56.233	0.002	0.002	0.000	0.000	0.000	0.000
405	A	407	ARG	1	0.870	0.933	46.949	-0.061	-0.061	0.000	0.000	0.000	0.000
406	A	408	TYR	0	-0.018	-0.029	48.404	0.002	0.002	0.000	0.000	0.000	0.000
407	A	409	SER	0	-0.016	-0.038	45.245	-0.002	-0.002	0.000	0.000	0.000	0.000
408	A	410	SER	0	-0.008	-0.030	44.346	0.002	0.002	0.000	0.000	0.000	0.000
409	A	411	MET	0	-0.013	-0.005	36.657	0.000	0.000	0.000	0.000	0.000	0.000
410	A	412	THR	0	0.006	-0.006	40.576	0.003	0.003	0.000	0.000	0.000	0.000
411	A	413	THR	0	-0.027	-0.012	43.171	-0.004	-0.004	0.000	0.000	0.000	0.000
412	A	414	PRO	0	-0.014	-0.004	44.312	0.002	0.002	0.000	0.000	0.000	0.000
413	A	415	THR	0	-0.040	-0.022	45.923	-0.002	-0.002	0.000	0.000	0.000	0.000
414	A	416	VAL	0	0.014	0.006	48.155	-0.003	-0.003	0.000	0.000	0.000	0.000
415	A	417	TRP	0	-0.012	-0.014	49.398	0.002	0.002	0.000	0.000	0.000	0.000
416	A	418	TYR	0	0.007	-0.012	54.590	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	419	ASP	-1	-0.759	-0.843	57.949	0.034	0.034	0.000	0.000	0.000	0.000
418	A	420	GLU	-1	-0.756	-0.881	59.855	0.040	0.040	0.000	0.000	0.000	0.000
419	A	421	ASP	-1	-0.806	-0.869	62.412	0.030	0.030	0.000	0.000	0.000	0.000
420	A	422	VAL	0	-0.002	-0.009	65.539	0.001	0.001	0.000	0.000	0.000	0.000
421	A	423	LEU	0	-0.084	-0.037	66.678	0.001	0.001	0.000	0.000	0.000	0.000
422	A	424	SER	0	-0.054	-0.066	68.037	0.001	0.001	0.000	0.000	0.000	0.000
423	A	425	GLY	0	-0.014	-0.003	63.763	0.001	0.001	0.000	0.000	0.000	0.000
424	A	426	GLU	-1	-0.949	-0.962	62.724	0.029	0.029	0.000	0.000	0.000	0.000
425	A	427	ARG	1	0.779	0.876	56.293	-0.042	-0.042	0.000	0.000	0.000	0.000
426	A	428	LYS	1	0.964	0.981	61.357	-0.028	-0.028	0.000	0.000	0.000	0.000
427	A	429	VAL	0	0.005	-0.007	55.806	0.001	0.001	0.000	0.000	0.000	0.000
428	A	430	VAL	0	-0.064	-0.017	57.701	-0.002	-0.002	0.000	0.000	0.000	0.000
429	A	431	LYS	1	0.772	0.859	51.317	-0.039	-0.039	0.000	0.000	0.000	0.000
430	A	432	ALA	0	0.020	0.019	51.140	0.002	0.002	0.000	0.000	0.000	0.000
431	A	433	ARG	1	0.844	0.920	40.926	-0.060	-0.060	0.000	0.000	0.000	0.000
432	A	434	LYS	1	0.968	0.998	47.931	-0.029	-0.029	0.000	0.000	0.000	0.000
433	A	435	VAL	0	-0.026	-0.023	41.419	0.002	0.002	0.000	0.000	0.000	0.000
434	A	436	GLY	0	0.065	0.045	43.107	-0.002	-0.002	0.000	0.000	0.000	0.000
435	A	437	GLY	0	0.024	-0.006	39.642	0.003	0.003	0.000	0.000	0.000	0.000
436	A	438	GLY	0	-0.030	-0.008	39.866	-0.001	-0.001	0.000	0.000	0.000	0.000
437	A	439	PHE	0	-0.015	-0.001	40.137	0.001	0.001	0.000	0.000	0.000	0.000
438	A	440	GLU	-1	-0.791	-0.894	42.154	0.033	0.033	0.000	0.000	0.000	0.000
439	A	441	SER	0	0.003	-0.019	43.692	0.001	0.001	0.000	0.000	0.000	0.000
440	A	442	LYS	1	0.804	0.900	44.468	-0.035	-0.035	0.000	0.000	0.000	0.000
441	A	443	ASN	0	-0.043	-0.027	41.065	-0.002	-0.002	0.000	0.000	0.000	0.000
442	A	444	TYR	0	-0.079	-0.055	37.249	0.002	0.002	0.000	0.000	0.000	0.000
443	A	445	VAL	0	0.003	0.005	40.385	-0.004	-0.004	0.000	0.000	0.000	0.000
444	A	446	CYS	0	-0.044	-0.012	40.084	0.005	0.005	0.000	0.000	0.000	0.000
445	A	447	ARG	1	0.878	0.910	39.343	-0.094	-0.094	0.000	0.000	0.000	0.000
446	A	448	ARG	1	0.849	0.902	40.535	-0.076	-0.076	0.000	0.000	0.000	0.000
447	A	449	GLU	-1	-0.798	-0.881	37.409	0.098	0.098	0.000	0.000	0.000	0.000
448	A	450	LEU	0	-0.057	-0.037	39.944	0.000	0.000	0.000	0.000	0.000	0.000
449	A	451	ALA	0	0.086	0.067	36.081	-0.001	-0.001	0.000	0.000	0.000	0.000
450	A	452	THR	0	-0.066	-0.035	37.494	-0.010	-0.010	0.000	0.000	0.000	0.000
451	A	453	ALA	0	0.058	0.045	36.847	0.007	0.007	0.000	0.000	0.000	0.000
452	A	454	PRO	0	0.012	-0.010	35.364	-0.006	-0.006	0.000	0.000	0.000	0.000
453	A	455	ASP	-1	-0.783	-0.834	38.169	0.112	0.112	0.000	0.000	0.000	0.000
454	A	456	GLY	0	-0.010	-0.004	41.133	-0.006	-0.006	0.000	0.000	0.000	0.000
455	A	457	THR	0	-0.042	-0.045	41.584	-0.006	-0.006	0.000	0.000	0.000	0.000
456	A	458	LYS	1	0.881	0.933	41.040	-0.093	-0.093	0.000	0.000	0.000	0.000
457	A	459	VAL	0	0.026	0.015	36.772	-0.003	-0.003	0.000	0.000	0.000	0.000
458	A	460	PRO	0	-0.022	-0.013	39.243	0.001	0.001	0.000	0.000	0.000	0.000
459	A	461	ILE	0	-0.002	0.008	34.595	0.006	0.006	0.000	0.000	0.000	0.000
460	A	462	SER	0	-0.030	-0.004	37.592	-0.008	-0.008	0.000	0.000	0.000	0.000
461	A	463	LEU	0	-0.043	-0.018	35.157	0.008	0.008	0.000	0.000	0.000	0.000
462	A	464	VAL	0	0.014	0.008	35.982	-0.008	-0.008	0.000	0.000	0.000	0.000
463	A	465	TYR	0	0.098	0.045	35.098	0.009	0.009	0.000	0.000	0.000	0.000
464	A	466	ASP	-1	-0.680	-0.788	35.822	0.055	0.055	0.000	0.000	0.000	0.000
465	A	467	THR	0	-0.067	-0.055	37.671	0.002	0.002	0.000	0.000	0.000	0.000
466	A	468	SER	0	-0.092	-0.060	38.005	-0.003	-0.003	0.000	0.000	0.000	0.000
467	A	469	ILE	0	0.002	0.020	33.623	-0.001	-0.001	0.000	0.000	0.000	0.000
468	A	470	ASP	-1	-0.785	-0.871	34.660	0.065	0.065	0.000	0.000	0.000	0.000
469	A	471	LEU	0	0.022	-0.002	35.175	0.006	0.006	0.000	0.000	0.000	0.000
470	A	472	LYS	1	0.810	0.895	37.191	-0.060	-0.060	0.000	0.000	0.000	0.000
471	A	473	LYS	1	0.846	0.920	31.153	-0.079	-0.079	0.000	0.000	0.000	0.000
472	A	474	PRO	0	0.009	0.033	29.125	-0.001	-0.001	0.000	0.000	0.000	0.000
473	A	475	ASN	0	-0.050	-0.037	29.453	-0.006	-0.006	0.000	0.000	0.000	0.000
474	A	476	PRO	0	0.078	0.040	25.501	0.011	0.011	0.000	0.000	0.000	0.000
475	A	477	THR	0	-0.022	-0.007	26.339	-0.017	-0.017	0.000	0.000	0.000	0.000
476	A	478	MET	0	-0.049	0.024	24.364	0.020	0.020	0.000	0.000	0.000	0.000
477	A	479	LEU	0	-0.011	-0.002	27.414	-0.017	-0.017	0.000	0.000	0.000	0.000
478	A	480	TYR	0	0.020	0.002	28.272	0.014	0.014	0.000	0.000	0.000	0.000
479	A	481	GLY	0	0.037	0.005	30.568	-0.008	-0.008	0.000	0.000	0.000	0.000
480	A	482	TYR	0	-0.051	-0.040	31.462	0.004	0.004	0.000	0.000	0.000	0.000
481	A	483	GLY	0	0.060	0.020	33.526	0.003	0.003	0.000	0.000	0.000	0.000
482	A	484	SER	0	0.013	0.006	34.892	0.004	0.004	0.000	0.000	0.000	0.000
483	A	485	TYR	0	-0.038	-0.031	37.165	-0.005	-0.005	0.000	0.000	0.000	0.000
484	A	486	GLY	0	0.012	0.021	40.915	-0.006	-0.006	0.000	0.000	0.000	0.000
485	A	487	ILE	0	-0.056	-0.029	39.322	-0.005	-0.005	0.000	0.000	0.000	0.000
486	A	488	CYS	0	-0.052	-0.003	40.287	0.004	0.004	0.000	0.000	0.000	0.000
487	A	489	ILE	0	-0.015	-0.014	36.107	-0.001	-0.001	0.000	0.000	0.000	0.000
488	A	490	GLU	-1	-0.750	-0.857	39.395	0.080	0.080	0.000	0.000	0.000	0.000
489	A	491	PRO	0	-0.035	-0.002	40.062	0.003	0.003	0.000	0.000	0.000	0.000
490	A	492	GLU	-1	-0.825	-0.916	41.136	0.065	0.065	0.000	0.000	0.000	0.000
491	A	493	PHE	0	0.007	0.025	40.630	0.004	0.004	0.000	0.000	0.000	0.000
492	A	494	ASN	0	-0.001	-0.005	34.715	-0.006	-0.006	0.000	0.000	0.000	0.000
493	A	495	SER	0	0.011	-0.001	36.804	0.005	0.005	0.000	0.000	0.000	0.000
494	A	496	ARG	1	0.932	0.961	33.048	-0.094	-0.094	0.000	0.000	0.000	0.000
495	A	497	PHE	0	0.008	0.007	32.225	0.007	0.007	0.000	0.000	0.000	0.000
496	A	498	LEU	0	-0.021	0.002	32.516	0.005	0.005	0.000	0.000	0.000	0.000
497	A	499	PRO	0	0.029	0.024	30.079	0.001	0.001	0.000	0.000	0.000	0.000
498	A	500	TYR	0	0.004	-0.016	25.617	0.006	0.006	0.000	0.000	0.000	0.000
499	A	501	VAL	0	0.002	0.004	29.749	-0.001	-0.001	0.000	0.000	0.000	0.000
500	A	502	ASP	-1	-0.819	-0.895	32.966	0.067	0.067	0.000	0.000	0.000	0.000
501	A	503	ARG	1	0.685	0.799	27.493	-0.092	-0.092	0.000	0.000	0.000	0.000
502	A	504	GLY	0	0.007	0.006	29.528	0.003	0.003	0.000	0.000	0.000	0.000
503	A	505	MET	0	-0.095	-0.021	25.856	0.007	0.007	0.000	0.000	0.000	0.000
504	A	506	ILE	0	0.008	0.004	30.143	-0.011	-0.011	0.000	0.000	0.000	0.000
505	A	507	TYR	0	-0.003	-0.005	30.520	0.009	0.009	0.000	0.000	0.000	0.000
506	A	508	ALA	0	0.025	-0.006	31.819	-0.010	-0.010	0.000	0.000	0.000	0.000
507	A	509	ILE	0	-0.016	-0.003	32.491	0.009	0.009	0.000	0.000	0.000	0.000
508	A	510	ALA	0	0.039	0.018	33.011	-0.007	-0.007	0.000	0.000	0.000	0.000
509	A	511	HIS	1	0.793	0.875	34.847	-0.104	-0.104	0.000	0.000	0.000	0.000
510	A	512	VAL	0	-0.009	-0.009	33.712	-0.006	-0.006	0.000	0.000	0.000	0.000
511	A	513	ARG	1	0.751	0.834	37.082	-0.126	-0.126	0.000	0.000	0.000	0.000
512	A	514	GLY	0	0.021	0.021	37.652	0.009	0.009	0.000	0.000	0.000	0.000
513	A	515	GLY	0	-0.002	0.013	39.102	-0.001	-0.001	0.000	0.000	0.000	0.000
514	A	516	GLY	0	0.047	-0.004	40.155	-0.002	-0.002	0.000	0.000	0.000	0.000
515	A	517	GLU	-1	-0.834	-0.915	40.159	0.102	0.102	0.000	0.000	0.000	0.000
516	A	518	MET	0	-0.055	-0.014	43.993	-0.005	-0.005	0.000	0.000	0.000	0.000
517	A	519	GLY	0	0.043	0.033	46.412	-0.004	-0.004	0.000	0.000	0.000	0.000
518	A	520	ARG	1	0.785	0.869	47.110	-0.061	-0.061	0.000	0.000	0.000	0.000
519	A	521	THR	0	0.017	0.000	47.475	0.003	0.003	0.000	0.000	0.000	0.000
520	A	522	TRP	0	-0.028	-0.020	40.578	0.002	0.002	0.000	0.000	0.000	0.000
521	A	523	TYR	0	0.010	-0.004	41.333	0.003	0.003	0.000	0.000	0.000	0.000
522	A	524	GLU	-1	-0.888	-0.943	43.047	0.087	0.087	0.000	0.000	0.000	0.000
523	A	525	VAL	0	-0.037	-0.012	45.346	-0.001	-0.001	0.000	0.000	0.000	0.000
524	A	526	GLY	0	-0.006	0.018	42.859	0.003	0.003	0.000	0.000	0.000	0.000
525	A	527	GLY	0	0.021	0.000	39.264	0.006	0.006	0.000	0.000	0.000	0.000
526	A	528	LYS	1	0.857	0.938	39.383	-0.091	-0.091	0.000	0.000	0.000	0.000
527	A	529	TYR	0	-0.005	-0.014	40.430	0.000	0.000	0.000	0.000	0.000	0.000
528	A	530	LEU	0	-0.032	-0.028	39.152	0.006	0.006	0.000	0.000	0.000	0.000
529	A	531	THR	0	-0.057	-0.040	40.108	0.003	0.003	0.000	0.000	0.000	0.000
530	A	532	LYS	1	0.841	0.941	35.055	-0.136	-0.136	0.000	0.000	0.000	0.000
531	A	533	ARG	1	0.875	0.904	30.309	-0.189	-0.189	0.000	0.000	0.000	0.000
532	A	534	ASN	0	-0.032	-0.020	33.996	0.013	0.013	0.000	0.000	0.000	0.000
533	A	535	THR	0	-0.009	-0.004	32.973	0.002	0.002	0.000	0.000	0.000	0.000
534	A	536	PHE	0	0.000	0.001	29.561	0.007	0.007	0.000	0.000	0.000	0.000
535	A	537	MET	0	-0.005	-0.004	30.909	0.011	0.011	0.000	0.000	0.000	0.000
536	A	538	ASP	-1	-0.736	-0.851	32.942	0.134	0.134	0.000	0.000	0.000	0.000
537	A	539	PHE	0	0.017	0.009	26.944	-0.005	-0.005	0.000	0.000	0.000	0.000
538	A	540	ILE	0	-0.018	0.002	27.608	0.003	0.003	0.000	0.000	0.000	0.000
539	A	541	ALA	0	0.048	0.026	29.876	-0.001	-0.001	0.000	0.000	0.000	0.000
540	A	542	CYS	0	-0.086	-0.053	32.325	-0.011	-0.011	0.000	0.000	0.000	0.000
541	A	543	ALA	0	0.029	0.016	27.571	-0.006	-0.006	0.000	0.000	0.000	0.000
542	A	544	GLU	-1	-0.794	-0.896	29.427	0.196	0.196	0.000	0.000	0.000	0.000
543	A	545	HIS	0	-0.032	-0.002	31.010	-0.005	-0.005	0.000	0.000	0.000	0.000
544	A	546	LEU	0	-0.005	0.012	31.015	-0.008	-0.008	0.000	0.000	0.000	0.000
545	A	547	ILE	0	-0.026	-0.007	26.489	-0.003	-0.003	0.000	0.000	0.000	0.000
546	A	548	SER	0	-0.066	-0.051	30.698	-0.010	-0.010	0.000	0.000	0.000	0.000
547	A	549	SER	0	-0.051	-0.045	33.764	-0.008	-0.008	0.000	0.000	0.000	0.000
548	A	550	GLY	0	-0.016	-0.007	33.056	-0.008	-0.008	0.000	0.000	0.000	0.000
549	A	551	LEU	0	-0.019	-0.001	33.246	-0.003	-0.003	0.000	0.000	0.000	0.000
550	A	552	THR	0	-0.024	-0.012	26.823	0.000	0.000	0.000	0.000	0.000	0.000
551	A	553	THR	0	0.028	-0.003	25.665	-0.004	-0.004	0.000	0.000	0.000	0.000
552	A	554	PRO	0	0.082	0.032	22.319	-0.001	-0.001	0.000	0.000	0.000	0.000
553	A	555	ALA	0	-0.024	-0.009	20.104	0.017	0.017	0.000	0.000	0.000	0.000
554	A	556	GLN	0	-0.048	-0.027	20.802	-0.002	-0.002	0.000	0.000	0.000	0.000
555	A	557	LEU	0	-0.002	0.015	23.335	-0.022	-0.022	0.000	0.000	0.000	0.000
556	A	558	SER	0	-0.034	-0.036	22.354	0.030	0.030	0.000	0.000	0.000	0.000
557	A	559	CYS	0	-0.008	-0.012	22.900	-0.018	-0.018	0.000	0.000	0.000	0.000
558	A	560	GLU	-1	-0.766	-0.874	23.816	0.191	0.191	0.000	0.000	0.000	0.000
559	A	561	GLY	0	0.017	0.009	26.064	-0.015	-0.015	0.000	0.000	0.000	0.000
560	A	562	ARG	1	0.788	0.874	26.833	-0.147	-0.147	0.000	0.000	0.000	0.000
561	A	563	SER	0	0.042	0.032	29.284	-0.012	-0.012	0.000	0.000	0.000	0.000
562	A	564	ALA	0	0.066	0.037	29.885	0.014	0.014	0.000	0.000	0.000	0.000
563	A	565	GLY	0	0.015	0.000	30.525	0.006	0.006	0.000	0.000	0.000	0.000
564	A	566	GLY	0	-0.064	-0.028	26.494	0.014	0.014	0.000	0.000	0.000	0.000
565	A	567	LEU	0	0.023	0.034	26.160	0.023	0.023	0.000	0.000	0.000	0.000
566	A	568	LEU	0	-0.036	-0.016	27.734	0.013	0.013	0.000	0.000	0.000	0.000
567	A	569	VAL	0	0.028	0.004	22.949	0.012	0.012	0.000	0.000	0.000	0.000
568	A	570	GLY	0	0.034	0.010	22.907	0.028	0.028	0.000	0.000	0.000	0.000
569	A	571	ALA	0	-0.014	-0.005	23.549	0.023	0.023	0.000	0.000	0.000	0.000
570	A	572	VAL	0	-0.021	-0.024	24.632	0.009	0.009	0.000	0.000	0.000	0.000
571	A	573	LEU	0	-0.017	-0.014	19.033	0.016	0.016	0.000	0.000	0.000	0.000
572	A	574	ASN	0	0.039	0.029	20.517	0.080	0.080	0.000	0.000	0.000	0.000
573	A	575	MET	0	-0.076	-0.010	22.254	-0.007	-0.007	0.000	0.000	0.000	0.000
574	A	576	ARG	1	0.804	0.881	23.284	-0.287	-0.287	0.000	0.000	0.000	0.000
575	A	577	PRO	0	0.018	0.024	18.417	-0.021	-0.021	0.000	0.000	0.000	0.000
576	A	578	ASP	-1	-0.844	-0.916	19.641	0.336	0.336	0.000	0.000	0.000	0.000
577	A	579	LEU	0	-0.029	-0.009	20.636	-0.021	-0.021	0.000	0.000	0.000	0.000
578	A	580	PHE	0	-0.032	-0.030	20.717	-0.035	-0.035	0.000	0.000	0.000	0.000
579	A	581	HIS	0	0.027	0.031	15.356	0.078	0.078	0.000	0.000	0.000	0.000
580	A	582	VAL	0	-0.087	-0.046	16.783	0.059	0.059	0.000	0.000	0.000	0.000
581	A	583	ALA	0	0.025	0.008	18.552	-0.042	-0.042	0.000	0.000	0.000	0.000
582	A	584	LEU	0	-0.044	-0.015	19.690	0.018	0.018	0.000	0.000	0.000	0.000
583	A	585	ALA	0	0.048	0.013	21.784	-0.015	-0.015	0.000	0.000	0.000	0.000
584	A	586	GLY	0	0.000	0.000	23.378	0.005	0.005	0.000	0.000	0.000	0.000
585	A	587	VAL	0	-0.032	-0.035	25.963	-0.009	-0.009	0.000	0.000	0.000	0.000
586	A	588	PRO	0	-0.036	0.000	23.370	-0.010	-0.010	0.000	0.000	0.000	0.000
587	A	589	PHE	0	0.054	0.028	26.601	0.007	0.007	0.000	0.000	0.000	0.000
588	A	590	VAL	0	0.007	-0.027	23.447	0.011	0.011	0.000	0.000	0.000	0.000
589	A	591	ASP	-1	-0.792	-0.878	25.988	0.235	0.235	0.000	0.000	0.000	0.000
590	A	592	VAL	0	0.009	0.012	27.604	-0.014	-0.014	0.000	0.000	0.000	0.000
591	A	593	MET	0	-0.062	-0.012	29.840	-0.017	-0.017	0.000	0.000	0.000	0.000
592	A	594	THR	0	-0.023	-0.039	28.153	-0.013	-0.013	0.000	0.000	0.000	0.000
593	A	595	THR	0	0.005	-0.025	30.744	-0.012	-0.012	0.000	0.000	0.000	0.000
594	A	596	MET	0	0.007	0.017	32.710	-0.013	-0.013	0.000	0.000	0.000	0.000
595	A	597	CYS	0	-0.090	-0.040	34.298	-0.009	-0.009	0.000	0.000	0.000	0.000
596	A	598	ASP	-1	-0.730	-0.823	35.420	0.101	0.101	0.000	0.000	0.000	0.000
597	A	599	PRO	0	0.013	0.004	37.335	0.002	0.002	0.000	0.000	0.000	0.000
598	A	600	SER	0	-0.071	-0.055	37.584	-0.003	-0.003	0.000	0.000	0.000	0.000
599	A	601	ILE	0	-0.031	0.000	33.069	-0.001	-0.001	0.000	0.000	0.000	0.000
600	A	602	PRO	0	-0.007	-0.027	36.851	0.001	0.001	0.000	0.000	0.000	0.000
601	A	603	LEU	0	0.009	0.020	36.481	-0.005	-0.005	0.000	0.000	0.000	0.000
602	A	604	THR	0	-0.009	0.003	36.517	0.000	0.000	0.000	0.000	0.000	0.000
603	A	605	THR	0	0.033	0.008	38.805	0.001	0.001	0.000	0.000	0.000	0.000
604	A	606	GLY	0	-0.018	0.002	42.064	-0.003	-0.003	0.000	0.000	0.000	0.000
605	A	607	GLU	-1	-0.802	-0.903	36.515	0.129	0.129	0.000	0.000	0.000	0.000
606	A	608	TRP	0	-0.030	-0.026	39.128	0.002	0.002	0.000	0.000	0.000	0.000
607	A	609	GLU	-1	-0.903	-0.931	41.336	0.088	0.088	0.000	0.000	0.000	0.000
608	A	610	GLU	-1	-0.790	-0.872	38.263	0.114	0.114	0.000	0.000	0.000	0.000
609	A	611	TRP	0	-0.034	-0.059	34.734	0.008	0.008	0.000	0.000	0.000	0.000
610	A	612	GLY	0	-0.014	-0.002	38.168	0.003	0.003	0.000	0.000	0.000	0.000
611	A	613	ASN	0	0.015	-0.015	39.181	0.008	0.008	0.000	0.000	0.000	0.000
612	A	614	PRO	0	0.009	-0.007	35.820	-0.002	-0.002	0.000	0.000	0.000	0.000
613	A	615	ASN	0	0.002	0.004	38.043	0.003	0.003	0.000	0.000	0.000	0.000
614	A	616	GLU	-1	-0.816	-0.893	40.436	0.086	0.086	0.000	0.000	0.000	0.000
615	A	617	TYR	0	-0.005	-0.024	41.283	0.008	0.008	0.000	0.000	0.000	0.000
616	A	618	LYS	1	0.881	0.963	42.308	-0.091	-0.091	0.000	0.000	0.000	0.000
617	A	619	PHE	0	0.041	0.004	39.150	0.002	0.002	0.000	0.000	0.000	0.000
618	A	620	PHE	0	0.020	0.008	34.478	0.008	0.008	0.000	0.000	0.000	0.000
619	A	621	ASP	-1	-0.836	-0.937	34.195	0.173	0.173	0.000	0.000	0.000	0.000
620	A	622	TYR	0	-0.011	0.013	34.355	0.013	0.013	0.000	0.000	0.000	0.000
621	A	623	MET	0	0.035	0.029	33.491	0.005	0.005	0.000	0.000	0.000	0.000
622	A	624	ASN	0	0.017	0.009	30.388	0.023	0.023	0.000	0.000	0.000	0.000
623	A	625	SER	0	-0.059	-0.037	29.554	0.019	0.019	0.000	0.000	0.000	0.000
624	A	626	TYR	0	-0.004	-0.016	28.637	0.008	0.008	0.000	0.000	0.000	0.000
625	A	627	SER	0	-0.032	-0.019	27.872	0.010	0.010	0.000	0.000	0.000	0.000
626	A	628	PRO	0	0.021	0.006	23.815	0.017	0.017	0.000	0.000	0.000	0.000
627	A	629	ILE	0	0.034	0.020	22.203	0.038	0.038	0.000	0.000	0.000	0.000
628	A	630	ASP	-1	-0.779	-0.841	22.498	0.263	0.263	0.000	0.000	0.000	0.000
629	A	631	ASN	0	-0.069	-0.052	23.734	0.017	0.017	0.000	0.000	0.000	0.000
630	A	632	VAL	0	-0.021	0.013	17.233	0.016	0.016	0.000	0.000	0.000	0.000
631	A	633	ARG	1	0.834	0.903	18.477	-0.409	-0.409	0.000	0.000	0.000	0.000
632	A	634	ALA	0	0.029	0.013	15.285	0.060	0.060	0.000	0.000	0.000	0.000
633	A	635	GLN	0	-0.051	-0.008	15.757	-0.106	-0.106	0.000	0.000	0.000	0.000
634	A	636	ASP	-1	-0.827	-0.891	13.115	0.998	0.998	0.000	0.000	0.000	0.000
635	A	637	TYR	0	-0.038	-0.047	13.514	-0.128	-0.128	0.000	0.000	0.000	0.000
636	A	638	PRO	0	-0.018	0.014	13.693	0.095	0.095	0.000	0.000	0.000	0.000
637	A	639	HIS	0	0.002	0.013	10.732	0.087	0.087	0.000	0.000	0.000	0.000
638	A	640	LEU	0	-0.011	-0.008	14.337	-0.096	-0.096	0.000	0.000	0.000	0.000
639	A	641	MET	0	-0.037	-0.001	15.665	0.027	0.027	0.000	0.000	0.000	0.000
640	A	642	ILE	0	0.006	0.002	17.995	-0.032	-0.032	0.000	0.000	0.000	0.000
641	A	643	GLN	0	0.013	0.011	20.495	-0.016	-0.016	0.000	0.000	0.000	0.000
642	A	644	ALA	0	0.015	-0.003	23.517	0.002	0.002	0.000	0.000	0.000	0.000
643	A	645	GLY	0	0.049	0.018	25.611	-0.009	-0.009	0.000	0.000	0.000	0.000
644	A	646	LEU	0	0.019	0.026	26.967	0.005	0.005	0.000	0.000	0.000	0.000
645	A	647	HIS	0	0.038	0.008	28.543	0.001	0.001	0.000	0.000	0.000	0.000
646	A	648	ASP	-1	-0.824	-0.877	30.232	0.120	0.120	0.000	0.000	0.000	0.000
647	A	649	PRO	0	0.001	0.001	32.108	0.005	0.005	0.000	0.000	0.000	0.000
648	A	650	ARG	1	0.773	0.864	30.499	-0.121	-0.121	0.000	0.000	0.000	0.000
649	A	651	VAL	0	0.013	-0.004	28.529	0.003	0.003	0.000	0.000	0.000	0.000
650	A	652	ALA	0	0.014	0.035	29.931	-0.001	-0.001	0.000	0.000	0.000	0.000
651	A	653	TYR	0	0.018	-0.021	25.103	0.013	0.013	0.000	0.000	0.000	0.000
652	A	654	TRP	0	0.080	0.027	24.790	0.018	0.018	0.000	0.000	0.000	0.000
653	A	655	GLU	-1	-0.762	-0.847	24.176	0.219	0.219	0.000	0.000	0.000	0.000
654	A	656	PRO	0	-0.011	-0.018	22.117	0.032	0.032	0.000	0.000	0.000	0.000
655	A	657	ALA	0	0.008	0.013	20.157	0.043	0.043	0.000	0.000	0.000	0.000
656	A	658	LYS	1	0.829	0.895	19.237	-0.184	-0.184	0.000	0.000	0.000	0.000
657	A	659	TRP	0	-0.006	0.000	19.336	0.047	0.047	0.000	0.000	0.000	0.000
658	A	660	ALA	0	0.012	0.002	16.210	0.064	0.064	0.000	0.000	0.000	0.000
659	A	661	SER	0	0.047	0.029	14.831	0.105	0.105	0.000	0.000	0.000	0.000
660	A	662	LYS	1	0.871	0.933	14.510	-0.299	-0.299	0.000	0.000	0.000	0.000
661	A	663	LEU	0	-0.011	-0.007	14.433	0.069	0.069	0.000	0.000	0.000	0.000
662	A	664	ARG	1	0.720	0.837	10.272	-0.543	-0.543	0.000	0.000	0.000	0.000
663	A	665	GLU	-1	-0.879	-0.924	10.124	0.864	0.864	0.000	0.000	0.000	0.000
664	A	666	LEU	0	-0.051	-0.031	11.978	0.089	0.089	0.000	0.000	0.000	0.000
665	A	667	LYS	1	0.740	0.878	8.887	-1.866	-1.866	0.000	0.000	0.000	0.000
666	A	668	THR	0	-0.043	-0.056	10.367	0.229	0.229	0.000	0.000	0.000	0.000
667	A	669	ASP	-1	-0.744	-0.839	9.615	1.536	1.536	0.000	0.000	0.000	0.000
668	A	670	SER	0	-0.021	-0.023	5.319	0.326	0.326	0.000	0.000	0.000	0.000
669	A	671	ASN	0	-0.071	-0.038	6.659	0.037	0.037	0.000	0.000	0.000	0.000
670	A	672	GLU	-1	-0.808	-0.897	9.012	0.854	0.854	0.000	0.000	0.000	0.000
671	A	673	VAL	0	0.064	0.026	10.258	-0.163	-0.163	0.000	0.000	0.000	0.000
672	A	674	LEU	0	-0.028	-0.013	12.402	-0.004	-0.004	0.000	0.000	0.000	0.000
673	A	675	LEU	0	0.045	0.012	15.109	-0.013	-0.013	0.000	0.000	0.000	0.000
674	A	676	LYS	1	0.819	0.915	18.330	-0.162	-0.162	0.000	0.000	0.000	0.000
675	A	677	MET	0	-0.029	0.001	21.018	-0.007	-0.007	0.000	0.000	0.000	0.000
676	A	678	ASP	-1	-0.795	-0.871	23.147	0.072	0.072	0.000	0.000	0.000	0.000
677	A	679	LEU	0	0.004	-0.015	23.029	0.007	0.007	0.000	0.000	0.000	0.000
678	A	680	GLU	-1	-0.948	-0.962	27.344	0.030	0.030	0.000	0.000	0.000	0.000
679	A	681	SER	0	-0.081	-0.068	30.568	-0.007	-0.007	0.000	0.000	0.000	0.000
680	A	682	GLY	0	0.032	0.006	32.224	0.004	0.004	0.000	0.000	0.000	0.000
681	A	683	HIS	0	-0.025	-0.026	34.961	0.004	0.004	0.000	0.000	0.000	0.000
682	A	684	PHE	0	-0.021	-0.006	37.324	0.001	0.001	0.000	0.000	0.000	0.000
683	A	685	SER	0	0.004	0.014	35.862	-0.004	-0.004	0.000	0.000	0.000	0.000
684	A	686	ALA	0	0.021	0.014	37.664	0.005	0.005	0.000	0.000	0.000	0.000
685	A	687	SER	0	0.011	-0.006	35.994	-0.002	-0.002	0.000	0.000	0.000	0.000
686	A	688	ASP	-1	-0.801	-0.890	35.772	0.063	0.063	0.000	0.000	0.000	0.000
687	A	689	ARG	1	0.923	0.966	37.052	-0.059	-0.059	0.000	0.000	0.000	0.000
688	A	690	TYR	0	0.030	0.001	35.636	0.006	0.006	0.000	0.000	0.000	0.000
689	A	691	LYS	1	0.868	0.921	29.881	-0.088	-0.088	0.000	0.000	0.000	0.000
690	A	692	TYR	0	0.010	-0.008	30.978	0.011	0.011	0.000	0.000	0.000	0.000
691	A	693	LEU	0	-0.014	0.008	31.213	0.010	0.010	0.000	0.000	0.000	0.000
692	A	694	ARG	1	0.812	0.891	28.215	-0.043	-0.043	0.000	0.000	0.000	0.000
693	A	695	GLU	-1	-0.858	-0.918	26.771	0.123	0.123	0.000	0.000	0.000	0.000
694	A	696	ASN	0	-0.066	-0.045	26.332	0.019	0.019	0.000	0.000	0.000	0.000
695	A	697	ALA	0	0.031	0.017	26.799	0.013	0.013	0.000	0.000	0.000	0.000
696	A	698	ILE	0	0.002	-0.002	20.863	0.005	0.005	0.000	0.000	0.000	0.000
697	A	699	GLN	0	0.034	0.024	22.252	0.016	0.016	0.000	0.000	0.000	0.000
698	A	700	GLN	0	0.027	0.002	22.559	0.013	0.013	0.000	0.000	0.000	0.000
699	A	701	ALA	0	0.032	0.015	22.666	0.007	0.007	0.000	0.000	0.000	0.000
700	A	702	PHE	0	0.001	-0.001	14.686	-0.005	-0.005	0.000	0.000	0.000	0.000
701	A	703	VAL	0	0.015	0.000	18.935	0.032	0.032	0.000	0.000	0.000	0.000
702	A	704	LEU	0	0.004	-0.002	20.881	0.011	0.011	0.000	0.000	0.000	0.000
703	A	705	LYS	1	0.809	0.911	13.243	-0.336	-0.336	0.000	0.000	0.000	0.000
704	A	706	HIS	1	0.798	0.903	12.749	-0.513	-0.513	0.000	0.000	0.000	0.000
705	A	707	LEU	0	-0.018	-0.017	17.687	0.012	0.012	0.000	0.000	0.000	0.000
706	A	708	ASN	0	-0.060	-0.020	19.782	-0.031	-0.031	0.000	0.000	0.000	0.000
707	A	709	VAL	0	0.017	0.026	21.456	-0.020	-0.020	0.000	0.000	0.000	0.000
708	A	710	ARG	1	0.899	0.917	18.104	-0.107	-0.107	0.000	0.000	0.000	0.000
709	A	711	GLN	0	-0.044	-0.014	24.908	-0.007	-0.007	0.000	0.000	0.000	0.000
710	A	712	LEU	0	0.021	0.009	28.337	0.007	0.007	0.000	0.000	0.000	0.000
711	A	713	LEU	0	0.001	-0.002	31.926	-0.005	-0.005	0.000	0.000	0.000	0.000
712	A	714	ARG	1	0.808	0.892	34.371	-0.056	-0.056	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:THR)