FMO DATABASE

FMODB ID: R9L18

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	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	712
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-17500757.042504
FMO2-HF: Nuclear repulsion	17216757.961369
FMO2-HF: Total energy	-283999.081135
FMO2-MP2: Total energy	-284821.095976

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.
-2.718	-0.663	-0.008	-0.969	-1.079	0.001

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 : -0.009 / q_NPA : -0.018

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	0.898	0.948	3.890	-3.642	-1.587	-0.008	-0.969	-1.079	0.001
4	A	6	GLY	0	0.019	-0.001	6.023	-0.647	-0.647	0.000	0.000	0.000	0.000
5	A	7	PRO	0	-0.025	-0.020	9.718	0.030	0.030	0.000	0.000	0.000	0.000
6	A	8	ILE	0	-0.004	0.002	10.063	0.112	0.112	0.000	0.000	0.000	0.000
7	A	9	ALA	0	0.002	0.017	13.553	-0.075	-0.075	0.000	0.000	0.000	0.000
8	A	10	ALA	0	0.019	-0.005	17.078	0.019	0.019	0.000	0.000	0.000	0.000
9	A	11	HIS	0	-0.069	-0.038	17.852	-0.044	-0.044	0.000	0.000	0.000	0.000
10	A	12	ARG	1	0.760	0.835	20.968	-0.137	-0.137	0.000	0.000	0.000	0.000
11	A	13	PRO	0	-0.034	-0.007	24.602	0.008	0.008	0.000	0.000	0.000	0.000
12	A	14	HIS	0	0.065	0.029	27.156	-0.015	-0.015	0.000	0.000	0.000	0.000
13	A	15	GLU	-1	-0.878	-0.930	29.555	0.115	0.115	0.000	0.000	0.000	0.000
14	A	16	VAL	0	0.022	0.015	30.823	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	17	VAL	0	0.010	0.000	33.595	0.002	0.002	0.000	0.000	0.000	0.000
16	A	18	PHE	0	-0.012	-0.013	32.707	0.002	0.002	0.000	0.000	0.000	0.000
17	A	19	GLY	0	0.014	-0.003	38.460	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	20	LYS	1	0.856	0.928	42.228	-0.064	-0.064	0.000	0.000	0.000	0.000
19	A	21	VAL	0	-0.006	-0.004	41.133	0.000	0.000	0.000	0.000	0.000	0.000
20	A	22	GLU	-1	-0.917	-0.969	44.600	0.058	0.058	0.000	0.000	0.000	0.000
21	A	23	GLY	0	-0.013	-0.002	46.408	0.001	0.001	0.000	0.000	0.000	0.000
22	A	24	GLU	-1	-0.837	-0.888	41.470	0.088	0.088	0.000	0.000	0.000	0.000
23	A	25	ASP	-1	-0.905	-0.947	45.792	0.072	0.072	0.000	0.000	0.000	0.000
24	A	26	ARG	1	0.781	0.856	38.596	-0.095	-0.095	0.000	0.000	0.000	0.000
25	A	27	GLY	0	0.064	0.033	44.273	0.005	0.005	0.000	0.000	0.000	0.000
26	A	28	ALA	0	-0.019	-0.015	46.717	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	29	ASN	0	-0.080	-0.046	47.937	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	30	PRO	0	0.015	0.026	45.017	0.003	0.003	0.000	0.000	0.000	0.000
29	A	31	MET	0	-0.085	-0.052	39.309	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	32	ASP	-1	-0.869	-0.911	44.854	0.069	0.069	0.000	0.000	0.000	0.000
31	A	33	PRO	0	-0.026	-0.032	44.417	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	34	PRO	0	-0.005	0.011	40.877	0.003	0.003	0.000	0.000	0.000	0.000
33	A	35	ARG	1	0.871	0.945	37.342	-0.111	-0.111	0.000	0.000	0.000	0.000
34	A	36	ARG	1	0.901	0.942	35.129	-0.092	-0.092	0.000	0.000	0.000	0.000
35	A	37	ARG	1	0.823	0.902	29.214	-0.186	-0.186	0.000	0.000	0.000	0.000
36	A	38	VAL	0	0.010	0.005	26.785	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	39	ASP	-1	-0.768	-0.894	25.459	0.233	0.233	0.000	0.000	0.000	0.000
38	A	40	PRO	0	-0.010	0.002	22.220	-0.013	-0.013	0.000	0.000	0.000	0.000
39	A	41	LEU	0	0.019	0.008	19.237	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	42	PHE	0	0.002	0.005	23.344	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	43	TRP	0	-0.012	-0.026	20.446	-0.012	-0.012	0.000	0.000	0.000	0.000
42	A	44	LEU	0	0.002	0.016	20.593	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	45	ARG	1	0.747	0.846	25.116	-0.121	-0.121	0.000	0.000	0.000	0.000
44	A	46	ASP	-1	-0.730	-0.853	28.621	0.080	0.080	0.000	0.000	0.000	0.000
45	A	47	ASP	-1	-0.815	-0.887	31.008	0.109	0.109	0.000	0.000	0.000	0.000
46	A	48	ASN	0	-0.087	-0.062	34.160	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	49	ARG	1	0.784	0.900	30.563	-0.116	-0.116	0.000	0.000	0.000	0.000
48	A	50	ALA	0	-0.007	-0.019	30.818	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	51	ASP	-1	-0.812	-0.900	27.562	0.079	0.079	0.000	0.000	0.000	0.000
50	A	52	PRO	0	0.023	-0.006	27.693	0.006	0.006	0.000	0.000	0.000	0.000
51	A	53	GLU	-1	-0.846	-0.876	24.036	0.077	0.077	0.000	0.000	0.000	0.000
52	A	54	VAL	0	-0.024	-0.010	22.953	0.016	0.016	0.000	0.000	0.000	0.000
53	A	55	LEU	0	0.009	0.006	23.294	0.017	0.017	0.000	0.000	0.000	0.000
54	A	56	ALA	0	-0.020	0.002	21.448	0.005	0.005	0.000	0.000	0.000	0.000
55	A	57	HIS	0	0.010	-0.002	16.247	-0.023	-0.023	0.000	0.000	0.000	0.000
56	A	58	LEU	0	0.005	-0.008	18.549	0.031	0.031	0.000	0.000	0.000	0.000
57	A	59	HIS	0	-0.040	-0.031	20.073	0.005	0.005	0.000	0.000	0.000	0.000
58	A	60	LEU	0	-0.012	0.010	14.884	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	61	GLU	-1	-0.815	-0.892	15.209	0.508	0.508	0.000	0.000	0.000	0.000
60	A	62	LYS	1	0.876	0.930	16.798	-0.055	-0.055	0.000	0.000	0.000	0.000
61	A	63	ASP	-1	-0.891	-0.950	15.423	0.048	0.048	0.000	0.000	0.000	0.000
62	A	64	TYR	0	-0.091	-0.039	7.766	-0.071	-0.071	0.000	0.000	0.000	0.000
63	A	65	TYR	0	0.023	-0.008	13.504	0.034	0.034	0.000	0.000	0.000	0.000
64	A	66	GLU	-1	-0.812	-0.893	15.871	0.112	0.112	0.000	0.000	0.000	0.000
65	A	67	LYS	1	0.903	0.955	10.052	0.060	0.060	0.000	0.000	0.000	0.000
66	A	68	ARG	1	0.836	0.910	6.452	-1.315	-1.315	0.000	0.000	0.000	0.000
67	A	69	ALA	0	-0.007	0.000	13.224	0.013	0.013	0.000	0.000	0.000	0.000
68	A	70	VAL	0	-0.007	0.000	15.170	-0.035	-0.035	0.000	0.000	0.000	0.000
69	A	71	ASP	-1	-0.774	-0.876	15.507	0.241	0.241	0.000	0.000	0.000	0.000
70	A	72	ILE	0	-0.022	0.005	17.480	0.001	0.001	0.000	0.000	0.000	0.000
71	A	73	LYS	1	0.878	0.939	19.510	-0.125	-0.125	0.000	0.000	0.000	0.000
72	A	74	ASP	-1	-0.845	-0.918	22.430	0.042	0.042	0.000	0.000	0.000	0.000
73	A	75	LEU	0	-0.051	-0.012	22.608	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	76	ALA	0	0.006	-0.003	23.876	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	77	GLU	-1	-0.765	-0.856	25.733	0.061	0.061	0.000	0.000	0.000	0.000
76	A	78	THR	0	-0.020	-0.015	28.178	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	79	ILE	0	0.011	0.011	26.128	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	80	TYR	0	-0.014	-0.013	29.819	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	81	GLN	0	-0.046	-0.040	31.645	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	82	GLU	-1	-0.768	-0.849	31.863	0.091	0.091	0.000	0.000	0.000	0.000
81	A	83	HIS	0	-0.017	-0.010	30.476	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	84	ILE	0	-0.018	0.005	35.448	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	85	SER	0	-0.064	-0.033	37.804	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	86	HIS	0	0.020	0.005	35.689	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	87	ILE	0	-0.097	-0.057	40.567	0.001	0.001	0.000	0.000	0.000	0.000
86	A	88	GLU	-1	-0.901	-0.943	42.551	0.043	0.043	0.000	0.000	0.000	0.000
87	A	89	GLU	-1	-0.890	-0.967	44.862	0.043	0.043	0.000	0.000	0.000	0.000
88	A	90	THR	0	-0.067	-0.024	47.303	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	91	ASP	-1	-0.777	-0.870	49.952	0.047	0.047	0.000	0.000	0.000	0.000
90	A	92	MET	0	-0.037	0.000	52.072	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	93	SER	0	0.012	0.011	54.230	0.001	0.001	0.000	0.000	0.000	0.000
92	A	94	ALA	0	-0.017	-0.010	55.205	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	95	PRO	0	0.032	0.012	57.425	0.000	0.000	0.000	0.000	0.000	0.000
94	A	96	TYR	0	-0.018	0.005	59.893	0.000	0.000	0.000	0.000	0.000	0.000
95	A	97	VAL	0	0.055	0.026	63.294	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	98	TYR	0	-0.007	-0.019	65.694	0.001	0.001	0.000	0.000	0.000	0.000
97	A	99	ASP	-1	-0.826	-0.892	68.207	0.028	0.028	0.000	0.000	0.000	0.000
98	A	100	ARG	1	0.929	0.970	71.888	-0.023	-0.023	0.000	0.000	0.000	0.000
99	A	101	PHE	0	0.021	0.006	68.513	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	102	LEU	0	0.017	0.016	65.200	0.001	0.001	0.000	0.000	0.000	0.000
101	A	103	TYR	0	0.025	0.012	62.671	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	104	TYR	0	-0.035	-0.054	58.924	0.001	0.001	0.000	0.000	0.000	0.000
103	A	105	THR	0	-0.015	0.000	54.039	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	106	ARG	1	0.747	0.826	55.168	-0.030	-0.030	0.000	0.000	0.000	0.000
105	A	107	ASP	-1	-0.863	-0.928	50.339	0.046	0.046	0.000	0.000	0.000	0.000
106	A	108	VAL	0	0.040	-0.002	51.997	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	109	LYS	1	0.911	0.967	45.517	-0.035	-0.035	0.000	0.000	0.000	0.000
108	A	110	GLY	0	-0.008	-0.004	48.227	0.001	0.001	0.000	0.000	0.000	0.000
109	A	111	LEU	0	-0.049	-0.017	49.560	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	112	SER	0	0.011	0.009	47.353	0.001	0.001	0.000	0.000	0.000	0.000
111	A	113	TYR	0	-0.056	-0.025	48.980	0.002	0.002	0.000	0.000	0.000	0.000
112	A	114	LYS	1	0.890	0.953	51.767	-0.048	-0.048	0.000	0.000	0.000	0.000
113	A	115	LEU	0	-0.023	-0.011	53.839	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	116	HIS	1	0.789	0.875	56.768	-0.038	-0.038	0.000	0.000	0.000	0.000
115	A	117	CYS	0	-0.031	-0.017	59.878	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	118	ARG	1	0.835	0.890	62.368	-0.025	-0.025	0.000	0.000	0.000	0.000
117	A	119	VAL	0	0.034	0.040	65.487	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	120	PRO	0	0.046	0.010	67.816	0.001	0.001	0.000	0.000	0.000	0.000
119	A	121	ALA	0	-0.009	-0.022	70.527	0.000	0.000	0.000	0.000	0.000	0.000
120	A	122	GLY	0	-0.033	-0.008	70.863	0.001	0.001	0.000	0.000	0.000	0.000
121	A	123	LYS	1	0.787	0.891	69.875	-0.021	-0.021	0.000	0.000	0.000	0.000
122	A	124	THR	0	0.021	0.003	64.526	0.001	0.001	0.000	0.000	0.000	0.000
123	A	125	PRO	0	-0.042	-0.014	62.220	0.000	0.000	0.000	0.000	0.000	0.000
124	A	126	GLY	0	0.031	-0.006	61.077	0.001	0.001	0.000	0.000	0.000	0.000
125	A	127	GLU	-1	-0.880	-0.915	59.566	0.026	0.026	0.000	0.000	0.000	0.000
126	A	128	GLY	0	0.020	0.000	62.479	0.000	0.000	0.000	0.000	0.000	0.000
127	A	129	GLU	-1	-0.975	-0.989	66.048	0.018	0.018	0.000	0.000	0.000	0.000
128	A	130	ASP	-1	-0.792	-0.887	68.724	0.021	0.021	0.000	0.000	0.000	0.000
129	A	131	GLU	-1	-0.787	-0.825	61.990	0.029	0.029	0.000	0.000	0.000	0.000
130	A	132	GLU	-1	-0.848	-0.904	66.635	0.024	0.024	0.000	0.000	0.000	0.000
131	A	133	ILE	0	-0.007	-0.029	61.650	0.001	0.001	0.000	0.000	0.000	0.000
132	A	134	VAL	0	-0.053	-0.013	63.696	0.000	0.000	0.000	0.000	0.000	0.000
133	A	135	LEU	0	-0.021	-0.026	60.382	0.000	0.000	0.000	0.000	0.000	0.000
134	A	136	ASP	-1	-0.802	-0.897	57.570	0.032	0.032	0.000	0.000	0.000	0.000
135	A	137	GLU	-1	-0.752	-0.863	53.859	0.042	0.042	0.000	0.000	0.000	0.000
136	A	138	ASN	0	0.021	-0.011	53.212	0.001	0.001	0.000	0.000	0.000	0.000
137	A	139	LYS	1	0.965	0.995	55.736	-0.025	-0.025	0.000	0.000	0.000	0.000
138	A	140	LEU	0	-0.073	-0.027	57.688	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	141	ALA	0	0.052	0.008	53.134	0.000	0.000	0.000	0.000	0.000	0.000
140	A	142	GLU	-1	-0.937	-0.945	54.391	0.025	0.025	0.000	0.000	0.000	0.000
141	A	143	GLY	0	-0.023	-0.020	54.717	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	144	LYS	1	0.797	0.914	54.233	-0.030	-0.030	0.000	0.000	0.000	0.000
143	A	145	SER	0	-0.004	0.000	49.418	0.000	0.000	0.000	0.000	0.000	0.000
144	A	146	PHE	0	0.034	0.028	47.933	0.003	0.003	0.000	0.000	0.000	0.000
145	A	147	CYS	0	-0.012	-0.015	50.865	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	148	VAL	0	0.009	0.024	50.198	0.001	0.001	0.000	0.000	0.000	0.000
147	A	149	VAL	0	-0.008	-0.005	53.181	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	150	GLY	0	0.019	0.015	54.981	0.002	0.002	0.000	0.000	0.000	0.000
149	A	151	CYS	0	-0.074	-0.037	56.748	0.001	0.001	0.000	0.000	0.000	0.000
150	A	152	VAL	0	-0.023	-0.009	59.228	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	153	ALA	0	0.027	-0.010	61.636	0.001	0.001	0.000	0.000	0.000	0.000
152	A	154	PRO	0	-0.009	0.003	64.780	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	155	ALA	0	0.018	0.021	68.000	0.001	0.001	0.000	0.000	0.000	0.000
154	A	156	PRO	0	0.010	-0.026	70.076	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	157	PRO	0	-0.062	-0.019	72.487	0.000	0.000	0.000	0.000	0.000	0.000
156	A	158	GLU	-1	-0.879	-0.943	74.559	0.023	0.023	0.000	0.000	0.000	0.000
157	A	159	HIS	1	0.720	0.856	69.036	-0.029	-0.029	0.000	0.000	0.000	0.000
158	A	160	ALA	0	0.052	0.036	71.819	0.000	0.000	0.000	0.000	0.000	0.000
159	A	161	LEU	0	0.011	0.021	72.290	0.000	0.000	0.000	0.000	0.000	0.000
160	A	162	VAL	0	-0.013	-0.024	65.773	0.001	0.001	0.000	0.000	0.000	0.000
161	A	163	ALA	0	0.043	0.039	66.784	0.000	0.000	0.000	0.000	0.000	0.000
162	A	164	TYR	0	-0.006	-0.009	60.997	0.000	0.000	0.000	0.000	0.000	0.000
163	A	165	SER	0	-0.017	-0.016	59.880	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	166	VAL	0	-0.022	-0.017	57.129	0.001	0.001	0.000	0.000	0.000	0.000
165	A	167	ASP	-1	-0.727	-0.849	53.715	0.045	0.045	0.000	0.000	0.000	0.000
166	A	168	TYR	0	-0.033	-0.055	54.692	0.000	0.000	0.000	0.000	0.000	0.000
167	A	169	CYS	0	-0.058	-0.030	54.085	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	170	GLY	0	0.018	0.016	50.504	0.001	0.001	0.000	0.000	0.000	0.000
169	A	171	ASP	-1	-0.912	-0.968	50.568	0.046	0.046	0.000	0.000	0.000	0.000
170	A	172	GLU	-1	-0.906	-0.935	50.580	0.060	0.060	0.000	0.000	0.000	0.000
171	A	173	VAL	0	-0.037	-0.002	54.067	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	174	TYR	0	-0.013	0.003	53.394	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	175	SER	0	-0.042	0.008	59.559	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	176	ILE	0	-0.027	-0.025	62.448	0.001	0.001	0.000	0.000	0.000	0.000
175	A	177	ARG	1	0.832	0.889	64.561	-0.028	-0.028	0.000	0.000	0.000	0.000
176	A	178	PHE	0	0.062	0.015	66.483	0.001	0.001	0.000	0.000	0.000	0.000
177	A	179	VAL	0	-0.028	-0.017	65.371	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	180	ARG	1	0.876	0.935	64.600	-0.026	-0.026	0.000	0.000	0.000	0.000
179	A	181	ASP	-1	-0.807	-0.886	69.386	0.023	0.023	0.000	0.000	0.000	0.000
180	A	182	VAL	0	-0.010	0.018	71.616	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	183	VAL	0	-0.027	-0.011	73.126	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	184	ALA	0	0.021	-0.004	72.945	0.000	0.000	0.000	0.000	0.000	0.000
183	A	185	ASP	-1	-0.822	-0.876	72.583	0.025	0.025	0.000	0.000	0.000	0.000
184	A	186	LYS	1	0.820	0.889	64.231	-0.029	-0.029	0.000	0.000	0.000	0.000
185	A	187	VAL	0	-0.019	0.011	67.127	0.000	0.000	0.000	0.000	0.000	0.000
186	A	188	GLU	-1	-0.813	-0.907	64.993	0.031	0.031	0.000	0.000	0.000	0.000
187	A	189	GLY	0	0.048	0.008	62.437	0.000	0.000	0.000	0.000	0.000	0.000
188	A	190	THR	0	-0.053	-0.034	62.261	0.001	0.001	0.000	0.000	0.000	0.000
189	A	191	ASN	0	0.056	0.023	58.237	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	192	GLY	0	0.051	0.040	57.786	0.002	0.002	0.000	0.000	0.000	0.000
191	A	193	SER	0	-0.084	-0.032	59.386	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	194	VAL	0	0.020	-0.010	61.205	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	195	VAL	0	-0.035	-0.005	64.685	0.000	0.000	0.000	0.000	0.000	0.000
194	A	196	TRP	0	0.011	-0.012	66.964	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	197	GLY	0	0.059	0.029	70.304	0.001	0.001	0.000	0.000	0.000	0.000
196	A	198	PRO	0	-0.061	-0.047	73.645	0.000	0.000	0.000	0.000	0.000	0.000
197	A	199	ASN	0	-0.029	-0.028	76.261	0.000	0.000	0.000	0.000	0.000	0.000
198	A	200	ALA	0	-0.015	0.003	74.637	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	201	GLU	-1	-0.857	-0.912	75.680	0.023	0.023	0.000	0.000	0.000	0.000
200	A	202	CYS	0	-0.035	-0.005	74.994	0.000	0.000	0.000	0.000	0.000	0.000
201	A	203	PHE	0	-0.019	-0.002	68.320	0.000	0.000	0.000	0.000	0.000	0.000
202	A	204	PHE	0	0.011	-0.009	68.798	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	205	TYR	0	-0.027	-0.038	65.297	0.001	0.001	0.000	0.000	0.000	0.000
204	A	206	ILE	0	0.013	0.021	61.662	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	207	THR	0	0.043	0.030	63.126	0.000	0.000	0.000	0.000	0.000	0.000
206	A	208	LYS	1	0.810	0.891	56.063	-0.048	-0.048	0.000	0.000	0.000	0.000
207	A	209	ASP	-1	-0.934	-0.962	61.043	0.037	0.037	0.000	0.000	0.000	0.000
208	A	210	ALA	0	0.034	0.025	59.081	0.001	0.001	0.000	0.000	0.000	0.000
209	A	211	SER	0	-0.028	-0.033	54.035	0.001	0.001	0.000	0.000	0.000	0.000
210	A	212	LYS	1	0.837	0.906	50.779	-0.053	-0.053	0.000	0.000	0.000	0.000
211	A	213	ARG	1	0.853	0.929	55.829	-0.045	-0.045	0.000	0.000	0.000	0.000
212	A	214	ASP	-1	-0.791	-0.882	57.640	0.045	0.045	0.000	0.000	0.000	0.000
213	A	215	ASN	0	-0.003	-0.023	60.084	0.000	0.000	0.000	0.000	0.000	0.000
214	A	216	LYS	1	0.873	0.934	63.366	-0.037	-0.037	0.000	0.000	0.000	0.000
215	A	217	VAL	0	0.001	0.001	65.773	0.001	0.001	0.000	0.000	0.000	0.000
216	A	218	TRP	0	0.002	-0.009	67.518	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	219	ARG	1	0.871	0.921	70.241	-0.027	-0.027	0.000	0.000	0.000	0.000
218	A	220	HIS	1	0.753	0.856	71.510	-0.027	-0.027	0.000	0.000	0.000	0.000
219	A	221	ILE	0	-0.041	-0.037	73.378	0.000	0.000	0.000	0.000	0.000	0.000
220	A	222	ILE	0	-0.039	-0.022	72.892	0.000	0.000	0.000	0.000	0.000	0.000
221	A	223	GLY	0	-0.009	-0.011	76.446	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	224	GLN	0	-0.046	-0.020	77.411	0.000	0.000	0.000	0.000	0.000	0.000
223	A	225	PRO	0	0.006	0.009	76.016	0.001	0.001	0.000	0.000	0.000	0.000
224	A	226	GLN	0	0.053	0.010	67.755	0.000	0.000	0.000	0.000	0.000	0.000
225	A	227	SER	0	-0.037	-0.016	73.541	0.000	0.000	0.000	0.000	0.000	0.000
226	A	228	GLU	-1	-0.940	-0.971	75.407	0.022	0.022	0.000	0.000	0.000	0.000
227	A	229	ASP	-1	-0.723	-0.813	71.992	0.028	0.028	0.000	0.000	0.000	0.000
228	A	230	VAL	0	-0.016	-0.008	75.011	0.000	0.000	0.000	0.000	0.000	0.000
229	A	231	CYS	0	-0.023	0.001	70.183	0.001	0.001	0.000	0.000	0.000	0.000
230	A	232	LEU	0	-0.079	-0.048	71.475	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	233	TYR	0	-0.034	-0.042	66.324	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	234	THR	0	0.008	0.008	67.551	0.000	0.000	0.000	0.000	0.000	0.000
233	A	235	ASP	-1	-0.769	-0.860	64.195	0.043	0.043	0.000	0.000	0.000	0.000
234	A	236	ASP	-1	-0.775	-0.874	63.939	0.040	0.040	0.000	0.000	0.000	0.000
235	A	237	ASP	-1	-0.847	-0.914	61.309	0.048	0.048	0.000	0.000	0.000	0.000
236	A	238	PRO	0	-0.015	-0.014	58.017	0.001	0.001	0.000	0.000	0.000	0.000
237	A	239	LEU	0	-0.017	-0.009	55.921	0.002	0.002	0.000	0.000	0.000	0.000
238	A	240	PHE	0	-0.077	-0.044	57.330	0.002	0.002	0.000	0.000	0.000	0.000
239	A	241	SER	0	0.054	0.039	57.348	0.000	0.000	0.000	0.000	0.000	0.000
240	A	242	VAL	0	-0.068	-0.039	59.490	0.000	0.000	0.000	0.000	0.000	0.000
241	A	243	GLY	0	0.021	0.007	60.891	0.001	0.001	0.000	0.000	0.000	0.000
242	A	244	VAL	0	-0.004	-0.011	62.462	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	245	GLY	0	0.030	0.024	63.985	0.001	0.001	0.000	0.000	0.000	0.000
244	A	246	ARG	1	0.777	0.885	65.757	-0.032	-0.032	0.000	0.000	0.000	0.000
245	A	247	SER	0	0.018	-0.003	67.678	0.001	0.001	0.000	0.000	0.000	0.000
246	A	248	GLY	0	0.091	0.040	68.911	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	249	ASP	-1	-0.815	-0.898	69.686	0.030	0.030	0.000	0.000	0.000	0.000
248	A	250	GLY	0	-0.030	-0.016	72.175	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	251	LYS	1	0.904	0.955	73.277	-0.027	-0.027	0.000	0.000	0.000	0.000
250	A	252	THR	0	-0.006	-0.002	73.029	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	253	LEU	0	-0.006	0.006	69.467	0.001	0.001	0.000	0.000	0.000	0.000
252	A	254	ILE	0	0.015	0.001	67.125	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	255	ILE	0	0.006	0.002	67.191	0.001	0.001	0.000	0.000	0.000	0.000
254	A	256	CYS	0	0.004	-0.002	62.773	0.000	0.000	0.000	0.000	0.000	0.000
255	A	257	SER	0	0.042	0.043	62.875	0.000	0.000	0.000	0.000	0.000	0.000
256	A	258	MET	0	-0.035	-0.032	58.288	0.000	0.000	0.000	0.000	0.000	0.000
257	A	259	SER	0	0.089	0.054	57.047	0.001	0.001	0.000	0.000	0.000	0.000
258	A	260	SER	0	0.013	0.001	52.606	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	261	GLU	-1	-0.823	-0.904	54.396	0.060	0.060	0.000	0.000	0.000	0.000
260	A	262	THR	0	-0.030	0.000	56.784	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	263	SER	0	0.005	0.003	60.242	0.001	0.001	0.000	0.000	0.000	0.000
262	A	264	GLU	-1	-0.806	-0.898	62.519	0.039	0.039	0.000	0.000	0.000	0.000
263	A	265	SER	0	-0.024	-0.014	65.872	0.001	0.001	0.000	0.000	0.000	0.000
264	A	266	HIS	0	0.035	0.004	67.944	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	267	LEU	0	-0.014	0.003	70.670	0.000	0.000	0.000	0.000	0.000	0.000
266	A	268	LEU	0	0.003	0.009	73.213	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	269	ASP	-1	-0.842	-0.921	75.064	0.027	0.027	0.000	0.000	0.000	0.000
268	A	270	LEU	0	0.026	0.000	72.850	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	271	ARG	1	0.843	0.912	77.507	-0.027	-0.027	0.000	0.000	0.000	0.000
270	A	272	LYS	1	0.877	0.957	80.693	-0.027	-0.027	0.000	0.000	0.000	0.000
271	A	273	GLY	0	0.036	0.033	81.273	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	274	VAL	0	0.017	-0.015	78.764	0.001	0.001	0.000	0.000	0.000	0.000
273	A	275	LYS	1	0.955	0.968	79.804	-0.021	-0.021	0.000	0.000	0.000	0.000
274	A	276	HIS	0	-0.021	0.019	79.408	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	277	ASN	0	0.065	0.012	77.505	0.001	0.001	0.000	0.000	0.000	0.000
276	A	278	THR	0	0.015	0.011	77.394	0.000	0.000	0.000	0.000	0.000	0.000
277	A	279	LEU	0	0.004	0.004	71.816	0.000	0.000	0.000	0.000	0.000	0.000
278	A	280	GLU	-1	-0.896	-0.927	75.476	0.029	0.029	0.000	0.000	0.000	0.000
279	A	281	MET	0	0.026	0.031	71.293	0.001	0.001	0.000	0.000	0.000	0.000
280	A	282	VAL	0	-0.016	-0.003	70.180	0.000	0.000	0.000	0.000	0.000	0.000
281	A	283	ARG	1	0.793	0.871	67.758	-0.042	-0.042	0.000	0.000	0.000	0.000
282	A	284	PRO	0	0.029	0.017	69.300	0.001	0.001	0.000	0.000	0.000	0.000
283	A	285	ARG	1	0.771	0.867	64.440	-0.042	-0.042	0.000	0.000	0.000	0.000
284	A	286	GLU	-1	-0.803	-0.875	65.584	0.042	0.042	0.000	0.000	0.000	0.000
285	A	287	LYS	1	0.845	0.893	57.481	-0.056	-0.056	0.000	0.000	0.000	0.000
286	A	288	GLY	0	0.026	0.027	59.106	0.000	0.000	0.000	0.000	0.000	0.000
287	A	289	VAL	0	-0.068	-0.028	60.114	0.001	0.001	0.000	0.000	0.000	0.000
288	A	290	ARG	1	0.959	0.974	53.422	-0.063	-0.063	0.000	0.000	0.000	0.000
289	A	291	TYR	0	-0.065	-0.065	60.880	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	292	THR	0	0.041	0.033	60.929	0.001	0.001	0.000	0.000	0.000	0.000
291	A	293	VAL	0	-0.018	-0.018	63.314	0.000	0.000	0.000	0.000	0.000	0.000
292	A	294	GLU	-1	-0.804	-0.885	64.839	0.040	0.040	0.000	0.000	0.000	0.000
293	A	295	MET	0	-0.070	-0.034	67.628	0.000	0.000	0.000	0.000	0.000	0.000
294	A	296	HIS	0	-0.030	-0.006	71.228	0.000	0.000	0.000	0.000	0.000	0.000
295	A	297	GLY	0	0.005	0.010	72.866	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	298	THR	0	-0.045	-0.032	75.009	0.000	0.000	0.000	0.000	0.000	0.000
297	A	299	ASP	-1	-0.857	-0.943	77.563	0.028	0.028	0.000	0.000	0.000	0.000
298	A	300	THR	0	-0.036	0.006	74.969	0.000	0.000	0.000	0.000	0.000	0.000
299	A	301	LEU	0	0.029	0.013	71.082	0.000	0.000	0.000	0.000	0.000	0.000
300	A	302	ILE	0	-0.008	-0.004	65.661	0.000	0.000	0.000	0.000	0.000	0.000
301	A	303	VAL	0	-0.009	-0.017	66.161	0.001	0.001	0.000	0.000	0.000	0.000
302	A	304	LEU	0	0.008	0.044	58.937	0.000	0.000	0.000	0.000	0.000	0.000
303	A	305	THR	0	-0.020	-0.044	62.310	0.000	0.000	0.000	0.000	0.000	0.000
304	A	306	ASN	0	0.053	0.020	57.923	0.002	0.002	0.000	0.000	0.000	0.000
305	A	307	LYS	1	0.903	0.971	61.026	-0.041	-0.041	0.000	0.000	0.000	0.000
306	A	308	ASP	-1	-0.843	-0.929	64.076	0.044	0.044	0.000	0.000	0.000	0.000
307	A	309	LYS	1	0.970	0.979	60.483	-0.051	-0.051	0.000	0.000	0.000	0.000
308	A	310	CYS	0	-0.025	0.025	60.163	0.000	0.000	0.000	0.000	0.000	0.000
309	A	311	VAL	0	0.059	0.028	55.049	0.000	0.000	0.000	0.000	0.000	0.000
310	A	312	ASN	0	-0.024	-0.013	54.078	0.003	0.003	0.000	0.000	0.000	0.000
311	A	313	GLY	0	-0.002	0.003	56.320	0.000	0.000	0.000	0.000	0.000	0.000
312	A	314	LYS	1	0.797	0.882	59.467	-0.046	-0.046	0.000	0.000	0.000	0.000
313	A	315	VAL	0	0.002	-0.009	62.872	0.000	0.000	0.000	0.000	0.000	0.000
314	A	316	VAL	0	0.003	-0.001	65.350	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	317	LEU	0	0.023	0.023	68.739	0.000	0.000	0.000	0.000	0.000	0.000
316	A	318	THR	0	-0.029	-0.033	71.882	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	319	LYS	1	0.999	1.003	74.339	-0.030	-0.030	0.000	0.000	0.000	0.000
318	A	320	ARG	1	0.821	0.864	76.587	-0.030	-0.030	0.000	0.000	0.000	0.000
319	A	321	SER	0	-0.045	-0.024	77.664	0.000	0.000	0.000	0.000	0.000	0.000
320	A	322	ALA	0	-0.018	-0.015	78.924	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	323	PRO	0	0.036	0.038	74.039	0.001	0.001	0.000	0.000	0.000	0.000
322	A	324	THR	0	0.037	0.011	73.419	0.001	0.001	0.000	0.000	0.000	0.000
323	A	325	ASP	-1	-0.958	-0.956	73.921	0.034	0.034	0.000	0.000	0.000	0.000
324	A	326	TRP	0	-0.059	-0.053	66.542	0.001	0.001	0.000	0.000	0.000	0.000
325	A	327	GLY	0	0.021	0.011	71.534	0.001	0.001	0.000	0.000	0.000	0.000
326	A	328	THR	0	-0.032	-0.005	73.508	0.000	0.000	0.000	0.000	0.000	0.000
327	A	329	VAL	0	-0.024	-0.015	67.434	0.001	0.001	0.000	0.000	0.000	0.000
328	A	330	LEU	0	-0.014	0.014	68.258	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	331	ILE	0	0.011	0.006	62.874	0.000	0.000	0.000	0.000	0.000	0.000
330	A	332	PRO	0	0.013	0.001	64.875	0.001	0.001	0.000	0.000	0.000	0.000
331	A	333	HIS	0	0.044	0.028	58.222	0.002	0.002	0.000	0.000	0.000	0.000
332	A	334	ASP	-1	-0.760	-0.890	58.444	0.056	0.056	0.000	0.000	0.000	0.000
333	A	335	ASP	-1	-0.877	-0.913	55.630	0.060	0.060	0.000	0.000	0.000	0.000
334	A	336	LYS	1	0.739	0.847	53.742	-0.057	-0.057	0.000	0.000	0.000	0.000
335	A	337	VAL	0	-0.042	-0.017	53.450	0.002	0.002	0.000	0.000	0.000	0.000
336	A	338	THR	0	-0.048	-0.012	51.707	0.000	0.000	0.000	0.000	0.000	0.000
337	A	339	ILE	0	0.003	-0.001	54.429	0.000	0.000	0.000	0.000	0.000	0.000
338	A	340	ASP	-1	-0.856	-0.943	52.290	0.068	0.068	0.000	0.000	0.000	0.000
339	A	341	ASP	-1	-0.938	-0.953	55.513	0.054	0.054	0.000	0.000	0.000	0.000
340	A	342	VAL	0	0.027	0.002	58.465	0.000	0.000	0.000	0.000	0.000	0.000
341	A	343	ALA	0	0.012	0.024	61.784	0.000	0.000	0.000	0.000	0.000	0.000
342	A	344	VAL	0	-0.031	-0.025	63.503	0.000	0.000	0.000	0.000	0.000	0.000
343	A	345	PHE	0	-0.018	-0.015	63.928	0.000	0.000	0.000	0.000	0.000	0.000
344	A	346	ALA	0	-0.029	-0.008	69.305	0.000	0.000	0.000	0.000	0.000	0.000
345	A	347	LYS	1	0.858	0.913	71.658	-0.030	-0.030	0.000	0.000	0.000	0.000
346	A	348	PHE	0	-0.018	-0.023	64.904	0.000	0.000	0.000	0.000	0.000	0.000
347	A	349	ALA	0	0.015	0.022	65.893	0.000	0.000	0.000	0.000	0.000	0.000
348	A	350	VAL	0	-0.042	-0.031	59.984	0.000	0.000	0.000	0.000	0.000	0.000
349	A	351	LEU	0	-0.006	0.005	59.581	0.000	0.000	0.000	0.000	0.000	0.000
350	A	352	SER	0	0.011	-0.017	54.986	0.000	0.000	0.000	0.000	0.000	0.000
351	A	353	GLY	0	0.033	0.012	53.182	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	354	ARG	1	0.794	0.905	45.300	-0.082	-0.082	0.000	0.000	0.000	0.000
353	A	355	ARG	1	0.918	0.950	50.805	-0.064	-0.064	0.000	0.000	0.000	0.000
354	A	356	ASP	-1	-0.896	-0.948	48.284	0.078	0.078	0.000	0.000	0.000	0.000
355	A	357	GLY	0	0.091	0.047	45.601	0.002	0.002	0.000	0.000	0.000	0.000
356	A	358	LEU	0	-0.085	-0.018	45.136	0.004	0.004	0.000	0.000	0.000	0.000
357	A	359	THR	0	0.019	0.016	47.661	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	360	ARG	1	0.829	0.915	49.667	-0.068	-0.068	0.000	0.000	0.000	0.000
359	A	361	VAL	0	0.035	0.016	53.334	0.000	0.000	0.000	0.000	0.000	0.000
360	A	362	TRP	0	-0.035	-0.019	54.843	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	363	THR	0	-0.011	0.002	60.076	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	364	VAL	0	-0.009	0.000	63.557	0.000	0.000	0.000	0.000	0.000	0.000
363	A	365	ARG	1	1.005	0.988	66.931	-0.035	-0.035	0.000	0.000	0.000	0.000
364	A	366	LEU	0	-0.006	0.017	70.323	0.000	0.000	0.000	0.000	0.000	0.000
365	A	367	GLY	0	0.036	0.019	74.000	0.000	0.000	0.000	0.000	0.000	0.000
366	A	368	PRO	0	-0.087	-0.059	76.292	0.000	0.000	0.000	0.000	0.000	0.000
367	A	369	ASP	-1	-0.852	-0.936	78.658	0.028	0.028	0.000	0.000	0.000	0.000
368	A	370	ASN	0	-0.071	-0.031	78.016	0.000	0.000	0.000	0.000	0.000	0.000
369	A	371	LEU	0	0.026	0.037	76.816	0.000	0.000	0.000	0.000	0.000	0.000
370	A	372	PHE	0	-0.021	-0.013	69.587	0.000	0.000	0.000	0.000	0.000	0.000
371	A	373	SER	0	0.004	0.005	71.920	0.000	0.000	0.000	0.000	0.000	0.000
372	A	374	SER	0	0.050	-0.004	69.126	0.000	0.000	0.000	0.000	0.000	0.000
373	A	375	ALA	0	-0.054	-0.018	68.377	0.001	0.001	0.000	0.000	0.000	0.000
374	A	376	THR	0	-0.062	-0.032	68.938	0.000	0.000	0.000	0.000	0.000	0.000
375	A	377	LEU	0	-0.045	-0.016	62.402	0.000	0.000	0.000	0.000	0.000	0.000
376	A	378	LYS	1	0.914	0.975	62.691	-0.040	-0.040	0.000	0.000	0.000	0.000
377	A	379	GLU	-1	-0.770	-0.884	55.147	0.059	0.059	0.000	0.000	0.000	0.000
378	A	380	LEU	0	-0.054	-0.026	57.473	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	381	HIS	0	0.013	0.010	55.870	0.003	0.003	0.000	0.000	0.000	0.000
380	A	382	PHE	0	-0.016	-0.030	51.900	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	383	ASP	-1	-0.891	-0.932	52.090	0.051	0.051	0.000	0.000	0.000	0.000
382	A	384	GLU	-1	-0.723	-0.792	45.869	0.071	0.071	0.000	0.000	0.000	0.000
383	A	385	PRO	0	-0.006	0.002	44.807	0.000	0.000	0.000	0.000	0.000	0.000
384	A	386	VAL	0	-0.051	-0.040	41.744	0.003	0.003	0.000	0.000	0.000	0.000
385	A	387	PHE	0	0.016	0.011	45.157	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	388	THR	0	0.018	0.001	45.677	0.001	0.001	0.000	0.000	0.000	0.000
387	A	389	ALA	0	-0.002	-0.010	47.642	-0.002	-0.002	0.000	0.000	0.000	0.000
388	A	390	HIS	0	0.006	0.001	48.142	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	391	VAL	0	0.084	0.045	53.444	-0.002	-0.002	0.000	0.000	0.000	0.000
390	A	392	VAL	0	-0.034	-0.024	54.509	0.002	0.002	0.000	0.000	0.000	0.000
391	A	393	CYS	0	0.077	0.022	57.064	-0.002	-0.002	0.000	0.000	0.000	0.000
392	A	394	SER	0	0.024	0.022	56.405	-0.002	-0.002	0.000	0.000	0.000	0.000
393	A	395	GLN	0	-0.015	-0.002	56.107	-0.002	-0.002	0.000	0.000	0.000	0.000
394	A	396	MET	0	-0.048	0.008	60.787	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	397	LYS	1	0.874	0.942	61.832	-0.039	-0.039	0.000	0.000	0.000	0.000
396	A	398	THR	0	-0.036	-0.014	66.474	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	399	TYR	0	0.097	0.044	69.018	0.001	0.001	0.000	0.000	0.000	0.000
398	A	400	ASP	-1	-0.829	-0.914	70.793	0.029	0.029	0.000	0.000	0.000	0.000
399	A	401	ALA	0	-0.005	0.012	68.142	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	402	SER	0	0.035	-0.004	69.582	0.000	0.000	0.000	0.000	0.000	0.000
401	A	403	LEU	0	-0.025	-0.004	64.899	0.001	0.001	0.000	0.000	0.000	0.000
402	A	404	LEU	0	0.021	0.006	61.228	0.000	0.000	0.000	0.000	0.000	0.000
403	A	405	ARG	1	0.751	0.824	58.226	-0.040	-0.040	0.000	0.000	0.000	0.000
404	A	406	LEU	0	-0.018	0.001	56.224	0.002	0.002	0.000	0.000	0.000	0.000
405	A	407	ARG	1	0.930	0.969	48.196	-0.065	-0.065	0.000	0.000	0.000	0.000
406	A	408	TYR	0	-0.003	-0.017	48.507	0.002	0.002	0.000	0.000	0.000	0.000
407	A	409	SER	0	0.024	0.002	45.157	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	410	SER	0	-0.002	-0.033	44.451	0.001	0.001	0.000	0.000	0.000	0.000
409	A	411	MET	0	-0.009	0.004	36.876	-0.001	-0.001	0.000	0.000	0.000	0.000
410	A	412	THR	0	-0.006	-0.017	40.631	0.004	0.004	0.000	0.000	0.000	0.000
411	A	413	THR	0	-0.024	-0.002	43.247	-0.004	-0.004	0.000	0.000	0.000	0.000
412	A	414	PRO	0	-0.009	0.000	44.162	0.002	0.002	0.000	0.000	0.000	0.000
413	A	415	THR	0	-0.038	-0.025	45.792	-0.002	-0.002	0.000	0.000	0.000	0.000
414	A	416	VAL	0	0.014	0.003	48.275	-0.003	-0.003	0.000	0.000	0.000	0.000
415	A	417	TRP	0	-0.016	-0.020	49.667	0.001	0.001	0.000	0.000	0.000	0.000
416	A	418	TYR	0	-0.025	-0.023	54.570	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	419	ASP	-1	-0.772	-0.849	58.131	0.038	0.038	0.000	0.000	0.000	0.000
418	A	420	GLU	-1	-0.804	-0.917	59.643	0.044	0.044	0.000	0.000	0.000	0.000
419	A	421	ASP	-1	-0.826	-0.876	62.487	0.033	0.033	0.000	0.000	0.000	0.000
420	A	422	VAL	0	0.033	0.012	65.521	0.001	0.001	0.000	0.000	0.000	0.000
421	A	423	LEU	0	-0.078	-0.035	66.579	0.001	0.001	0.000	0.000	0.000	0.000
422	A	424	SER	0	-0.043	-0.059	68.019	0.001	0.001	0.000	0.000	0.000	0.000
423	A	425	GLY	0	-0.011	0.001	63.837	0.001	0.001	0.000	0.000	0.000	0.000
424	A	426	GLU	-1	-0.962	-0.972	62.700	0.033	0.033	0.000	0.000	0.000	0.000
425	A	427	ARG	1	0.816	0.905	56.242	-0.047	-0.047	0.000	0.000	0.000	0.000
426	A	428	LYS	1	0.970	0.989	61.386	-0.033	-0.033	0.000	0.000	0.000	0.000
427	A	429	VAL	0	-0.004	-0.015	55.887	0.001	0.001	0.000	0.000	0.000	0.000
428	A	430	VAL	0	-0.052	-0.012	57.671	-0.002	-0.002	0.000	0.000	0.000	0.000
429	A	431	LYS	1	0.784	0.862	51.417	-0.047	-0.047	0.000	0.000	0.000	0.000
430	A	432	ALA	0	0.008	0.019	51.514	0.002	0.002	0.000	0.000	0.000	0.000
431	A	433	ARG	1	0.885	0.942	41.336	-0.070	-0.070	0.000	0.000	0.000	0.000
432	A	434	LYS	1	0.959	0.992	47.993	-0.038	-0.038	0.000	0.000	0.000	0.000
433	A	435	VAL	0	-0.004	-0.009	41.495	0.002	0.002	0.000	0.000	0.000	0.000
434	A	436	GLY	0	0.073	0.041	43.295	-0.002	-0.002	0.000	0.000	0.000	0.000
435	A	437	GLY	0	0.022	-0.008	40.023	0.003	0.003	0.000	0.000	0.000	0.000
436	A	438	GLY	0	-0.020	-0.004	39.934	0.001	0.001	0.000	0.000	0.000	0.000
437	A	439	PHE	0	-0.011	0.006	40.232	0.001	0.001	0.000	0.000	0.000	0.000
438	A	440	GLU	-1	-0.776	-0.891	42.247	0.043	0.043	0.000	0.000	0.000	0.000
439	A	441	SER	0	0.016	-0.012	43.532	0.001	0.001	0.000	0.000	0.000	0.000
440	A	442	LYS	1	0.799	0.896	44.601	-0.044	-0.044	0.000	0.000	0.000	0.000
441	A	443	ASN	0	-0.060	-0.028	40.805	-0.002	-0.002	0.000	0.000	0.000	0.000
442	A	444	TYR	0	-0.072	-0.036	37.434	0.002	0.002	0.000	0.000	0.000	0.000
443	A	445	VAL	0	0.018	0.022	40.507	-0.004	-0.004	0.000	0.000	0.000	0.000
444	A	446	CYS	0	-0.060	-0.019	40.254	0.006	0.006	0.000	0.000	0.000	0.000
445	A	447	ARG	1	0.875	0.898	38.849	-0.100	-0.100	0.000	0.000	0.000	0.000
446	A	448	ARG	1	0.838	0.907	40.719	-0.081	-0.081	0.000	0.000	0.000	0.000
447	A	449	GLU	-1	-0.822	-0.881	37.719	0.099	0.099	0.000	0.000	0.000	0.000
448	A	450	LEU	0	-0.048	-0.033	40.291	0.001	0.001	0.000	0.000	0.000	0.000
449	A	451	ALA	0	0.072	0.055	36.504	0.000	0.000	0.000	0.000	0.000	0.000
450	A	452	THR	0	-0.074	-0.038	38.074	-0.010	-0.010	0.000	0.000	0.000	0.000
451	A	453	ALA	0	0.064	0.044	37.234	0.006	0.006	0.000	0.000	0.000	0.000
452	A	454	PRO	0	0.034	0.000	35.819	-0.006	-0.006	0.000	0.000	0.000	0.000
453	A	455	ASP	-1	-0.800	-0.853	38.629	0.109	0.109	0.000	0.000	0.000	0.000
454	A	456	GLY	0	0.000	0.002	41.411	-0.006	-0.006	0.000	0.000	0.000	0.000
455	A	457	THR	0	-0.075	-0.044	41.985	-0.006	-0.006	0.000	0.000	0.000	0.000
456	A	458	LYS	1	0.895	0.929	41.323	-0.091	-0.091	0.000	0.000	0.000	0.000
457	A	459	VAL	0	0.027	0.017	37.187	-0.002	-0.002	0.000	0.000	0.000	0.000
458	A	460	PRO	0	-0.011	-0.005	39.618	0.002	0.002	0.000	0.000	0.000	0.000
459	A	461	ILE	0	0.004	0.009	34.839	0.006	0.006	0.000	0.000	0.000	0.000
460	A	462	SER	0	-0.028	0.003	37.710	-0.007	-0.007	0.000	0.000	0.000	0.000
461	A	463	LEU	0	-0.049	-0.011	35.399	0.008	0.008	0.000	0.000	0.000	0.000
462	A	464	VAL	0	0.036	0.010	36.119	-0.008	-0.008	0.000	0.000	0.000	0.000
463	A	465	TYR	0	0.071	0.029	35.148	0.009	0.009	0.000	0.000	0.000	0.000
464	A	466	ASP	-1	-0.681	-0.789	35.854	0.067	0.067	0.000	0.000	0.000	0.000
465	A	467	THR	0	-0.048	-0.054	37.580	0.002	0.002	0.000	0.000	0.000	0.000
466	A	468	SER	0	-0.111	-0.067	37.952	-0.003	-0.003	0.000	0.000	0.000	0.000
467	A	469	ILE	0	0.001	0.020	33.583	-0.001	-0.001	0.000	0.000	0.000	0.000
468	A	470	ASP	-1	-0.803	-0.882	34.677	0.073	0.073	0.000	0.000	0.000	0.000
469	A	471	LEU	0	0.035	0.014	34.938	0.007	0.007	0.000	0.000	0.000	0.000
470	A	472	LYS	1	0.817	0.890	37.079	-0.067	-0.067	0.000	0.000	0.000	0.000
471	A	473	LYS	1	0.843	0.921	31.055	-0.087	-0.087	0.000	0.000	0.000	0.000
472	A	474	PRO	0	0.000	0.026	29.046	0.000	0.000	0.000	0.000	0.000	0.000
473	A	475	ASN	0	-0.029	-0.041	29.200	-0.004	-0.004	0.000	0.000	0.000	0.000
474	A	476	PRO	0	0.076	0.041	25.236	0.010	0.010	0.000	0.000	0.000	0.000
475	A	477	THR	0	-0.019	0.001	26.449	-0.019	-0.019	0.000	0.000	0.000	0.000
476	A	478	MET	0	-0.051	0.012	24.681	0.021	0.021	0.000	0.000	0.000	0.000
477	A	479	LEU	0	-0.022	-0.005	27.543	-0.018	-0.018	0.000	0.000	0.000	0.000
478	A	480	TYR	0	0.035	0.003	28.430	0.014	0.014	0.000	0.000	0.000	0.000
479	A	481	GLY	0	0.045	0.015	30.511	-0.011	-0.011	0.000	0.000	0.000	0.000
480	A	482	TYR	0	-0.033	-0.004	31.424	0.005	0.005	0.000	0.000	0.000	0.000
481	A	483	GLY	0	0.024	-0.004	33.158	0.007	0.007	0.000	0.000	0.000	0.000
482	A	484	SER	0	-0.003	-0.003	35.269	0.005	0.005	0.000	0.000	0.000	0.000
483	A	485	TYR	0	-0.004	-0.014	37.387	-0.004	-0.004	0.000	0.000	0.000	0.000
484	A	486	GLY	0	-0.005	0.015	41.329	-0.005	-0.005	0.000	0.000	0.000	0.000
485	A	487	ILE	0	-0.029	-0.018	39.603	-0.004	-0.004	0.000	0.000	0.000	0.000
486	A	488	CYS	0	-0.057	0.005	40.906	0.002	0.002	0.000	0.000	0.000	0.000
487	A	489	ILE	0	-0.005	-0.015	35.986	0.000	0.000	0.000	0.000	0.000	0.000
488	A	490	GLU	-1	-0.790	-0.911	39.244	0.086	0.086	0.000	0.000	0.000	0.000
489	A	491	PRO	0	-0.046	-0.004	40.258	0.004	0.004	0.000	0.000	0.000	0.000
490	A	492	GLU	-1	-0.956	-0.996	41.317	0.079	0.079	0.000	0.000	0.000	0.000
491	A	493	PHE	0	-0.043	-0.005	40.870	0.005	0.005	0.000	0.000	0.000	0.000
492	A	494	ASN	0	0.046	0.000	35.168	-0.003	-0.003	0.000	0.000	0.000	0.000
493	A	495	SER	0	0.006	0.004	37.153	0.004	0.004	0.000	0.000	0.000	0.000
494	A	496	ARG	1	0.946	0.966	33.165	-0.109	-0.109	0.000	0.000	0.000	0.000
495	A	497	PHE	0	0.016	0.018	32.209	0.009	0.009	0.000	0.000	0.000	0.000
496	A	498	LEU	0	-0.022	0.000	32.734	0.004	0.004	0.000	0.000	0.000	0.000
497	A	499	PRO	0	0.020	0.030	29.846	0.000	0.000	0.000	0.000	0.000	0.000
498	A	500	TYR	0	0.029	0.003	25.514	0.007	0.007	0.000	0.000	0.000	0.000
499	A	501	VAL	0	0.007	0.007	29.860	-0.002	-0.002	0.000	0.000	0.000	0.000
500	A	502	ASP	-1	-0.833	-0.908	33.084	0.082	0.082	0.000	0.000	0.000	0.000
501	A	503	ARG	1	0.668	0.792	27.455	-0.116	-0.116	0.000	0.000	0.000	0.000
502	A	504	GLY	0	0.022	0.010	29.356	0.005	0.005	0.000	0.000	0.000	0.000
503	A	505	MET	0	-0.085	-0.021	25.745	0.007	0.007	0.000	0.000	0.000	0.000
504	A	506	ILE	0	-0.013	-0.007	30.056	-0.012	-0.012	0.000	0.000	0.000	0.000
505	A	507	TYR	0	0.000	-0.008	30.615	0.010	0.010	0.000	0.000	0.000	0.000
506	A	508	ALA	0	0.029	-0.005	31.905	-0.012	-0.012	0.000	0.000	0.000	0.000
507	A	509	ILE	0	-0.022	-0.001	32.484	0.011	0.011	0.000	0.000	0.000	0.000
508	A	510	ALA	0	0.025	0.002	33.104	-0.007	-0.007	0.000	0.000	0.000	0.000
509	A	511	HIS	1	0.784	0.865	34.916	-0.111	-0.111	0.000	0.000	0.000	0.000
510	A	512	VAL	0	-0.007	0.001	33.897	-0.006	-0.006	0.000	0.000	0.000	0.000
511	A	513	ARG	1	0.764	0.831	37.256	-0.124	-0.124	0.000	0.000	0.000	0.000
512	A	514	GLY	0	-0.006	0.014	37.716	0.010	0.010	0.000	0.000	0.000	0.000
513	A	515	GLY	0	0.024	0.011	39.416	-0.002	-0.002	0.000	0.000	0.000	0.000
514	A	516	GLY	0	0.037	-0.004	40.429	-0.003	-0.003	0.000	0.000	0.000	0.000
515	A	517	GLU	-1	-0.829	-0.910	40.114	0.108	0.108	0.000	0.000	0.000	0.000
516	A	518	MET	0	-0.054	-0.015	43.971	-0.004	-0.004	0.000	0.000	0.000	0.000
517	A	519	GLY	0	0.015	0.017	46.437	-0.004	-0.004	0.000	0.000	0.000	0.000
518	A	520	ARG	1	0.867	0.895	47.254	-0.063	-0.063	0.000	0.000	0.000	0.000
519	A	521	THR	0	-0.011	-0.006	47.843	0.003	0.003	0.000	0.000	0.000	0.000
520	A	522	TRP	0	-0.010	0.001	40.740	0.001	0.001	0.000	0.000	0.000	0.000
521	A	523	TYR	0	-0.002	-0.019	41.760	0.003	0.003	0.000	0.000	0.000	0.000
522	A	524	GLU	-1	-0.880	-0.936	43.372	0.087	0.087	0.000	0.000	0.000	0.000
523	A	525	VAL	0	-0.037	-0.022	45.896	-0.001	-0.001	0.000	0.000	0.000	0.000
524	A	526	GLY	0	-0.018	0.016	43.150	0.003	0.003	0.000	0.000	0.000	0.000
525	A	527	GLY	0	0.020	-0.002	39.485	0.006	0.006	0.000	0.000	0.000	0.000
526	A	528	LYS	1	0.890	0.947	39.749	-0.091	-0.091	0.000	0.000	0.000	0.000
527	A	529	TYR	0	0.013	0.019	40.814	-0.002	-0.002	0.000	0.000	0.000	0.000
528	A	530	LEU	0	-0.028	-0.024	39.528	0.006	0.006	0.000	0.000	0.000	0.000
529	A	531	THR	0	-0.042	-0.036	40.354	0.002	0.002	0.000	0.000	0.000	0.000
530	A	532	LYS	1	0.879	0.966	34.812	-0.144	-0.144	0.000	0.000	0.000	0.000
531	A	533	ARG	1	0.891	0.925	30.821	-0.180	-0.180	0.000	0.000	0.000	0.000
532	A	534	ASN	0	-0.024	-0.022	34.437	0.012	0.012	0.000	0.000	0.000	0.000
533	A	535	THR	0	0.000	-0.006	33.047	0.001	0.001	0.000	0.000	0.000	0.000
534	A	536	PHE	0	0.006	0.001	29.889	0.005	0.005	0.000	0.000	0.000	0.000
535	A	537	MET	0	-0.002	-0.004	31.184	0.011	0.011	0.000	0.000	0.000	0.000
536	A	538	ASP	-1	-0.730	-0.840	33.249	0.133	0.133	0.000	0.000	0.000	0.000
537	A	539	PHE	0	0.007	0.004	27.190	-0.003	-0.003	0.000	0.000	0.000	0.000
538	A	540	ILE	0	0.000	0.001	27.860	0.002	0.002	0.000	0.000	0.000	0.000
539	A	541	ALA	0	0.034	0.027	30.259	0.000	0.000	0.000	0.000	0.000	0.000
540	A	542	CYS	0	-0.077	-0.046	32.675	-0.011	-0.011	0.000	0.000	0.000	0.000
541	A	543	ALA	0	0.020	0.014	27.906	-0.005	-0.005	0.000	0.000	0.000	0.000
542	A	544	GLU	-1	-0.803	-0.905	29.801	0.191	0.191	0.000	0.000	0.000	0.000
543	A	545	HIS	0	-0.023	0.006	31.283	-0.005	-0.005	0.000	0.000	0.000	0.000
544	A	546	LEU	0	-0.011	-0.001	31.175	-0.008	-0.008	0.000	0.000	0.000	0.000
545	A	547	ILE	0	-0.034	-0.002	26.806	-0.001	-0.001	0.000	0.000	0.000	0.000
546	A	548	SER	0	-0.058	-0.051	30.930	-0.009	-0.009	0.000	0.000	0.000	0.000
547	A	549	SER	0	-0.055	-0.041	33.910	-0.009	-0.009	0.000	0.000	0.000	0.000
548	A	550	GLY	0	-0.013	-0.003	33.295	-0.008	-0.008	0.000	0.000	0.000	0.000
549	A	551	LEU	0	-0.022	0.001	33.122	-0.002	-0.002	0.000	0.000	0.000	0.000
550	A	552	THR	0	-0.035	-0.019	26.730	0.002	0.002	0.000	0.000	0.000	0.000
551	A	553	THR	0	0.005	-0.009	25.623	-0.005	-0.005	0.000	0.000	0.000	0.000
552	A	554	PRO	0	0.092	0.041	22.513	-0.001	-0.001	0.000	0.000	0.000	0.000
553	A	555	ALA	0	-0.021	-0.003	20.391	0.022	0.022	0.000	0.000	0.000	0.000
554	A	556	GLN	0	-0.024	-0.018	20.908	0.008	0.008	0.000	0.000	0.000	0.000
555	A	557	LEU	0	0.001	0.018	23.082	-0.018	-0.018	0.000	0.000	0.000	0.000
556	A	558	SER	0	-0.021	-0.020	22.313	0.032	0.032	0.000	0.000	0.000	0.000
557	A	559	CYS	0	0.004	-0.002	23.315	-0.020	-0.020	0.000	0.000	0.000	0.000
558	A	560	GLU	-1	-0.801	-0.906	24.053	0.216	0.216	0.000	0.000	0.000	0.000
559	A	561	GLY	0	0.033	0.016	26.249	-0.018	-0.018	0.000	0.000	0.000	0.000
560	A	562	ARG	1	0.789	0.886	27.181	-0.156	-0.156	0.000	0.000	0.000	0.000
561	A	563	SER	0	0.058	0.033	29.251	-0.015	-0.015	0.000	0.000	0.000	0.000
562	A	564	ALA	0	0.052	0.025	30.352	0.012	0.012	0.000	0.000	0.000	0.000
563	A	565	GLY	0	0.021	0.006	31.001	0.003	0.003	0.000	0.000	0.000	0.000
564	A	566	GLY	0	-0.078	-0.042	27.030	0.014	0.014	0.000	0.000	0.000	0.000
565	A	567	LEU	0	0.023	0.024	26.625	0.022	0.022	0.000	0.000	0.000	0.000
566	A	568	LEU	0	-0.046	-0.018	28.039	0.012	0.012	0.000	0.000	0.000	0.000
567	A	569	VAL	0	0.025	0.006	22.932	0.011	0.011	0.000	0.000	0.000	0.000
568	A	570	GLY	0	0.035	0.013	23.271	0.027	0.027	0.000	0.000	0.000	0.000
569	A	571	ALA	0	-0.021	-0.010	23.755	0.022	0.022	0.000	0.000	0.000	0.000
570	A	572	VAL	0	-0.009	-0.013	24.936	0.008	0.008	0.000	0.000	0.000	0.000
571	A	573	LEU	0	-0.007	-0.012	19.275	0.014	0.014	0.000	0.000	0.000	0.000
572	A	574	ASN	0	0.010	0.020	20.903	0.071	0.071	0.000	0.000	0.000	0.000
573	A	575	MET	0	-0.067	-0.026	22.550	-0.005	-0.005	0.000	0.000	0.000	0.000
574	A	576	ARG	1	0.820	0.880	23.645	-0.277	-0.277	0.000	0.000	0.000	0.000
575	A	577	PRO	0	0.010	0.032	18.607	-0.014	-0.014	0.000	0.000	0.000	0.000
576	A	578	ASP	-1	-0.860	-0.916	19.933	0.329	0.329	0.000	0.000	0.000	0.000
577	A	579	LEU	0	-0.038	-0.022	21.026	-0.019	-0.019	0.000	0.000	0.000	0.000
578	A	580	PHE	0	-0.010	-0.023	20.995	-0.031	-0.031	0.000	0.000	0.000	0.000
579	A	581	HIS	0	0.017	0.032	15.916	0.068	0.068	0.000	0.000	0.000	0.000
580	A	582	VAL	0	-0.076	-0.047	16.922	0.070	0.070	0.000	0.000	0.000	0.000
581	A	583	ALA	0	0.008	0.003	18.625	-0.048	-0.048	0.000	0.000	0.000	0.000
582	A	584	LEU	0	-0.052	-0.021	19.903	0.024	0.024	0.000	0.000	0.000	0.000
583	A	585	ALA	0	0.065	0.018	22.381	-0.016	-0.016	0.000	0.000	0.000	0.000
584	A	586	GLY	0	-0.017	-0.003	23.734	0.007	0.007	0.000	0.000	0.000	0.000
585	A	587	VAL	0	-0.010	-0.020	26.312	-0.007	-0.007	0.000	0.000	0.000	0.000
586	A	588	PRO	0	-0.019	0.002	23.601	-0.013	-0.013	0.000	0.000	0.000	0.000
587	A	589	PHE	0	0.051	0.021	26.900	0.007	0.007	0.000	0.000	0.000	0.000
588	A	590	VAL	0	0.030	-0.009	23.716	0.007	0.007	0.000	0.000	0.000	0.000
589	A	591	ASP	-1	-0.819	-0.894	26.413	0.228	0.228	0.000	0.000	0.000	0.000
590	A	592	VAL	0	0.000	-0.001	27.776	-0.016	-0.016	0.000	0.000	0.000	0.000
591	A	593	MET	0	-0.041	-0.003	30.302	-0.017	-0.017	0.000	0.000	0.000	0.000
592	A	594	THR	0	-0.041	-0.053	28.518	-0.014	-0.014	0.000	0.000	0.000	0.000
593	A	595	THR	0	0.016	-0.006	31.071	-0.011	-0.011	0.000	0.000	0.000	0.000
594	A	596	MET	0	0.018	0.020	33.077	-0.012	-0.012	0.000	0.000	0.000	0.000
595	A	597	CYS	0	-0.101	-0.038	34.679	-0.009	-0.009	0.000	0.000	0.000	0.000
596	A	598	ASP	-1	-0.740	-0.844	35.815	0.102	0.102	0.000	0.000	0.000	0.000
597	A	599	PRO	0	0.011	0.002	37.722	0.002	0.002	0.000	0.000	0.000	0.000
598	A	600	SER	0	-0.067	-0.047	37.908	-0.002	-0.002	0.000	0.000	0.000	0.000
599	A	601	ILE	0	-0.050	-0.010	33.393	-0.001	-0.001	0.000	0.000	0.000	0.000
600	A	602	PRO	0	0.017	-0.006	36.885	0.000	0.000	0.000	0.000	0.000	0.000
601	A	603	LEU	0	0.003	0.001	37.003	-0.005	-0.005	0.000	0.000	0.000	0.000
602	A	604	THR	0	-0.017	0.007	37.076	0.002	0.002	0.000	0.000	0.000	0.000
603	A	605	THR	0	0.051	0.015	39.129	0.001	0.001	0.000	0.000	0.000	0.000
604	A	606	GLY	0	-0.014	0.002	42.666	-0.002	-0.002	0.000	0.000	0.000	0.000
605	A	607	GLU	-1	-0.825	-0.918	36.856	0.132	0.132	0.000	0.000	0.000	0.000
606	A	608	TRP	0	-0.040	-0.033	39.505	0.002	0.002	0.000	0.000	0.000	0.000
607	A	609	GLU	-1	-0.926	-0.961	41.891	0.087	0.087	0.000	0.000	0.000	0.000
608	A	610	GLU	-1	-0.821	-0.873	38.948	0.114	0.114	0.000	0.000	0.000	0.000
609	A	611	TRP	0	-0.054	-0.069	35.817	0.006	0.006	0.000	0.000	0.000	0.000
610	A	612	GLY	0	-0.023	-0.007	38.814	0.002	0.002	0.000	0.000	0.000	0.000
611	A	613	ASN	0	0.040	0.002	39.380	0.009	0.009	0.000	0.000	0.000	0.000
612	A	614	PRO	0	0.008	0.013	36.071	-0.003	-0.003	0.000	0.000	0.000	0.000
613	A	615	ASN	0	-0.001	-0.004	38.446	0.001	0.001	0.000	0.000	0.000	0.000
614	A	616	GLU	-1	-0.875	-0.934	40.915	0.085	0.085	0.000	0.000	0.000	0.000
615	A	617	TYR	0	0.020	-0.015	41.467	0.007	0.007	0.000	0.000	0.000	0.000
616	A	618	LYS	1	0.877	0.958	42.058	-0.089	-0.089	0.000	0.000	0.000	0.000
617	A	619	PHE	0	0.037	0.001	39.297	0.002	0.002	0.000	0.000	0.000	0.000
618	A	620	PHE	0	0.028	0.024	34.859	0.008	0.008	0.000	0.000	0.000	0.000
619	A	621	ASP	-1	-0.895	-0.956	35.424	0.156	0.156	0.000	0.000	0.000	0.000
620	A	622	TYR	0	0.040	0.025	34.697	0.013	0.013	0.000	0.000	0.000	0.000
621	A	623	MET	0	0.008	0.022	34.171	0.007	0.007	0.000	0.000	0.000	0.000
622	A	624	ASN	0	0.058	0.026	30.574	0.020	0.020	0.000	0.000	0.000	0.000
623	A	625	SER	0	-0.090	-0.045	30.104	0.017	0.017	0.000	0.000	0.000	0.000
624	A	626	TYR	0	0.003	-0.024	29.255	0.010	0.010	0.000	0.000	0.000	0.000
625	A	627	SER	0	-0.036	-0.024	28.407	0.013	0.013	0.000	0.000	0.000	0.000
626	A	628	PRO	0	0.050	0.024	24.297	0.013	0.013	0.000	0.000	0.000	0.000
627	A	629	ILE	0	0.033	0.027	22.517	0.034	0.034	0.000	0.000	0.000	0.000
628	A	630	ASP	-1	-0.807	-0.863	22.942	0.251	0.251	0.000	0.000	0.000	0.000
629	A	631	ASN	0	-0.115	-0.063	24.295	-0.008	-0.008	0.000	0.000	0.000	0.000
630	A	632	VAL	0	-0.040	-0.004	17.741	0.014	0.014	0.000	0.000	0.000	0.000
631	A	633	ARG	1	0.870	0.926	19.088	-0.389	-0.389	0.000	0.000	0.000	0.000
632	A	634	ALA	0	0.010	0.003	15.592	0.053	0.053	0.000	0.000	0.000	0.000
633	A	635	GLN	0	-0.050	-0.013	15.932	-0.098	-0.098	0.000	0.000	0.000	0.000
634	A	636	ASP	-1	-0.839	-0.910	13.176	0.942	0.942	0.000	0.000	0.000	0.000
635	A	637	TYR	0	-0.035	-0.040	13.818	-0.130	-0.130	0.000	0.000	0.000	0.000
636	A	638	PRO	0	0.000	0.024	13.755	0.113	0.113	0.000	0.000	0.000	0.000
637	A	639	HIS	0	-0.019	-0.001	10.869	0.091	0.091	0.000	0.000	0.000	0.000
638	A	640	LEU	0	0.003	0.009	14.490	-0.093	-0.093	0.000	0.000	0.000	0.000
639	A	641	MET	0	-0.050	-0.009	16.005	0.035	0.035	0.000	0.000	0.000	0.000
640	A	642	ILE	0	0.013	0.002	18.391	-0.037	-0.037	0.000	0.000	0.000	0.000
641	A	643	GLN	0	0.018	0.015	20.768	-0.011	-0.011	0.000	0.000	0.000	0.000
642	A	644	ALA	0	0.014	-0.010	23.722	-0.003	-0.003	0.000	0.000	0.000	0.000
643	A	645	GLY	0	0.051	0.013	25.818	-0.005	-0.005	0.000	0.000	0.000	0.000
644	A	646	LEU	0	0.027	0.037	27.333	0.002	0.002	0.000	0.000	0.000	0.000
645	A	647	HIS	0	0.027	-0.006	29.017	0.001	0.001	0.000	0.000	0.000	0.000
646	A	648	ASP	-1	-0.818	-0.871	30.650	0.134	0.134	0.000	0.000	0.000	0.000
647	A	649	PRO	0	0.022	0.011	32.568	0.004	0.004	0.000	0.000	0.000	0.000
648	A	650	ARG	1	0.763	0.851	30.895	-0.140	-0.140	0.000	0.000	0.000	0.000
649	A	651	VAL	0	-0.011	-0.009	28.671	0.005	0.005	0.000	0.000	0.000	0.000
650	A	652	ALA	0	0.024	0.044	30.461	-0.002	-0.002	0.000	0.000	0.000	0.000
651	A	653	TYR	0	0.026	-0.014	25.485	0.012	0.012	0.000	0.000	0.000	0.000
652	A	654	TRP	0	0.063	0.017	25.305	0.021	0.021	0.000	0.000	0.000	0.000
653	A	655	GLU	-1	-0.766	-0.846	24.472	0.221	0.221	0.000	0.000	0.000	0.000
654	A	656	PRO	0	-0.011	-0.012	22.597	0.031	0.031	0.000	0.000	0.000	0.000
655	A	657	ALA	0	-0.004	-0.001	20.597	0.044	0.044	0.000	0.000	0.000	0.000
656	A	658	LYS	1	0.815	0.894	19.757	-0.181	-0.181	0.000	0.000	0.000	0.000
657	A	659	TRP	0	-0.006	-0.006	19.736	0.044	0.044	0.000	0.000	0.000	0.000
658	A	660	ALA	0	0.015	0.005	16.442	0.056	0.056	0.000	0.000	0.000	0.000
659	A	661	SER	0	0.063	0.035	15.259	0.102	0.102	0.000	0.000	0.000	0.000
660	A	662	LYS	1	0.903	0.940	15.024	-0.288	-0.288	0.000	0.000	0.000	0.000
661	A	663	LEU	0	-0.004	-0.001	14.905	0.059	0.059	0.000	0.000	0.000	0.000
662	A	664	ARG	1	0.724	0.848	10.379	-0.633	-0.633	0.000	0.000	0.000	0.000
663	A	665	GLU	-1	-0.894	-0.929	10.720	0.758	0.758	0.000	0.000	0.000	0.000
664	A	666	LEU	0	-0.052	-0.028	12.849	0.003	0.003	0.000	0.000	0.000	0.000
665	A	667	LYS	1	0.746	0.880	8.798	-1.910	-1.910	0.000	0.000	0.000	0.000
666	A	668	THR	0	-0.051	-0.051	10.621	0.202	0.202	0.000	0.000	0.000	0.000
667	A	669	ASP	-1	-0.715	-0.810	10.050	1.435	1.435	0.000	0.000	0.000	0.000
668	A	670	SER	0	-0.048	-0.039	5.264	0.332	0.332	0.000	0.000	0.000	0.000
669	A	671	ASN	0	-0.075	-0.049	7.111	0.019	0.019	0.000	0.000	0.000	0.000
670	A	672	GLU	-1	-0.837	-0.923	8.835	1.138	1.138	0.000	0.000	0.000	0.000
671	A	673	VAL	0	0.056	0.023	10.495	-0.170	-0.170	0.000	0.000	0.000	0.000
672	A	674	LEU	0	-0.036	-0.023	12.681	0.009	0.009	0.000	0.000	0.000	0.000
673	A	675	LEU	0	0.033	0.016	15.267	-0.028	-0.028	0.000	0.000	0.000	0.000
674	A	676	LYS	1	0.865	0.938	18.267	-0.201	-0.201	0.000	0.000	0.000	0.000
675	A	677	MET	0	-0.003	0.001	20.927	-0.011	-0.011	0.000	0.000	0.000	0.000
676	A	678	ASP	-1	-0.833	-0.889	23.353	0.099	0.099	0.000	0.000	0.000	0.000
677	A	679	LEU	0	0.016	-0.017	23.587	0.001	0.001	0.000	0.000	0.000	0.000
678	A	680	GLU	-1	-0.969	-0.965	27.646	0.059	0.059	0.000	0.000	0.000	0.000
679	A	681	SER	0	-0.069	-0.058	30.773	-0.010	-0.010	0.000	0.000	0.000	0.000
680	A	682	GLY	0	0.037	0.009	32.896	0.003	0.003	0.000	0.000	0.000	0.000
681	A	683	HIS	0	-0.020	-0.023	35.579	0.005	0.005	0.000	0.000	0.000	0.000
682	A	684	PHE	0	-0.001	-0.006	37.612	0.002	0.002	0.000	0.000	0.000	0.000
683	A	685	SER	0	-0.014	0.016	36.162	-0.003	-0.003	0.000	0.000	0.000	0.000
684	A	686	ALA	0	0.027	0.017	38.202	0.004	0.004	0.000	0.000	0.000	0.000
685	A	687	SER	0	-0.030	-0.034	36.129	-0.002	-0.002	0.000	0.000	0.000	0.000
686	A	688	ASP	-1	-0.760	-0.874	36.167	0.079	0.079	0.000	0.000	0.000	0.000
687	A	689	ARG	1	0.917	0.961	36.717	-0.075	-0.075	0.000	0.000	0.000	0.000
688	A	690	TYR	0	0.033	-0.002	35.702	0.006	0.006	0.000	0.000	0.000	0.000
689	A	691	LYS	1	0.867	0.940	30.330	-0.108	-0.108	0.000	0.000	0.000	0.000
690	A	692	TYR	0	-0.011	-0.025	31.191	0.010	0.010	0.000	0.000	0.000	0.000
691	A	693	LEU	0	-0.006	0.012	31.043	0.012	0.012	0.000	0.000	0.000	0.000
692	A	694	ARG	1	0.829	0.901	28.312	-0.073	-0.073	0.000	0.000	0.000	0.000
693	A	695	GLU	-1	-0.941	-0.961	26.635	0.152	0.152	0.000	0.000	0.000	0.000
694	A	696	ASN	0	-0.052	-0.042	26.095	0.019	0.019	0.000	0.000	0.000	0.000
695	A	697	ALA	0	0.026	0.023	26.794	0.014	0.014	0.000	0.000	0.000	0.000
696	A	698	ILE	0	0.009	0.004	20.848	0.008	0.008	0.000	0.000	0.000	0.000
697	A	699	GLN	0	0.047	0.023	22.059	0.019	0.019	0.000	0.000	0.000	0.000
698	A	700	GLN	0	0.008	0.006	22.479	0.014	0.014	0.000	0.000	0.000	0.000
699	A	701	ALA	0	0.025	0.012	22.502	0.006	0.006	0.000	0.000	0.000	0.000
700	A	702	PHE	0	-0.010	-0.008	14.735	-0.001	-0.001	0.000	0.000	0.000	0.000
701	A	703	VAL	0	0.023	0.004	19.036	0.031	0.031	0.000	0.000	0.000	0.000
702	A	704	LEU	0	0.008	0.003	20.993	0.008	0.008	0.000	0.000	0.000	0.000
703	A	705	LYS	1	0.840	0.905	13.311	-0.436	-0.436	0.000	0.000	0.000	0.000
704	A	706	HIS	1	0.771	0.892	12.827	-0.579	-0.579	0.000	0.000	0.000	0.000
705	A	707	LEU	0	0.014	0.003	17.833	0.015	0.015	0.000	0.000	0.000	0.000
706	A	708	ASN	0	-0.091	-0.029	19.336	-0.036	-0.036	0.000	0.000	0.000	0.000
707	A	709	VAL	0	0.039	0.026	21.653	-0.020	-0.020	0.000	0.000	0.000	0.000
708	A	710	ARG	1	0.867	0.902	18.295	-0.166	-0.166	0.000	0.000	0.000	0.000
709	A	711	GLN	0	-0.026	-0.010	25.063	-0.004	-0.004	0.000	0.000	0.000	0.000
710	A	712	LEU	0	0.028	0.020	28.569	0.005	0.005	0.000	0.000	0.000	0.000
711	A	713	LEU	0	0.008	0.015	31.980	-0.004	-0.004	0.000	0.000	0.000	0.000
712	A	714	ARG	1	0.816	0.886	34.150	-0.069	-0.069	0.000	0.000	0.000	0.000

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