FMO DATABASE

FMODB ID: 1NZQZ

Calculation Name: 5F7C-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5F7C

Chain ID: A

ChEMBL ID:

UniProt ID: Q8AAX3

Base Structure: X-ray

Registration Date: 2023-09-24

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	625
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-15320795.110366
FMO2-HF: Nuclear repulsion	15065014.415244
FMO2-HF: Total energy	-255780.695122
FMO2-MP2: Total energy	-256522.63618

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:12:LEU)

Summations of interaction energy for fragment #1(A:12:LEU)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-8.671	-1.677	5.887	-3.049	-9.834	-0.004

Interaction energy analysis for fragmet #1(A:12:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.005 / q_NPA : -0.011

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	14	ASP	-1	-0.820	-0.893	3.448	-3.404	-1.749	0.023	-0.436	-1.242	0.002
4	A	15	PHE	0	-0.080	-0.050	5.179	0.294	0.389	-0.001	-0.007	-0.087	0.000
5	A	16	ASP	-1	-0.873	-0.941	7.298	-0.687	-0.687	0.000	0.000	0.000	0.000
6	A	17	THR	0	-0.076	-0.052	9.936	-0.073	-0.073	0.000	0.000	0.000	0.000
7	A	18	GLU	-1	-0.954	-0.961	12.980	-0.195	-0.195	0.000	0.000	0.000	0.000
8	A	19	LEU	0	-0.006	-0.019	10.797	0.039	0.039	0.000	0.000	0.000	0.000
9	A	20	LEU	0	-0.037	0.012	13.465	0.040	0.040	0.000	0.000	0.000	0.000
10	A	21	ARG	0	-0.015	-0.013	11.100	0.010	0.010	0.000	0.000	0.000	0.000
11	A	22	ASP	-1	-0.904	-0.943	15.855	-0.077	-0.077	0.000	0.000	0.000	0.000
12	A	23	GLU	-1	-0.693	-0.848	10.564	-0.535	-0.535	0.000	0.000	0.000	0.000
13	A	24	SER	0	-0.039	-0.027	13.071	0.020	0.020	0.000	0.000	0.000	0.000
14	A	25	LEU	0	0.060	0.032	7.439	-0.010	-0.010	0.000	0.000	0.000	0.000
15	A	26	TRP	0	-0.011	-0.013	10.664	-0.009	-0.009	0.000	0.000	0.000	0.000
16	A	27	LYS	1	0.866	0.947	10.261	-0.278	-0.278	0.000	0.000	0.000	0.000
17	A	28	ALA	0	-0.013	-0.006	11.467	-0.061	-0.061	0.000	0.000	0.000	0.000
18	A	29	CYS	0	-0.075	-0.043	13.526	0.019	0.019	0.000	0.000	0.000	0.000
19	A	30	LYS	1	0.915	0.956	16.732	-0.124	-0.124	0.000	0.000	0.000	0.000
20	A	31	PRO	0	-0.028	-0.028	19.178	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	32	THR	0	-0.029	0.000	21.201	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	33	ALA	0	0.004	0.001	23.876	-0.010	-0.010	0.000	0.000	0.000	0.000
23	A	34	VAL	0	-0.012	-0.011	23.753	0.011	0.011	0.000	0.000	0.000	0.000
24	A	35	TYR	0	-0.025	-0.003	25.409	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	36	GLU	-1	-0.838	-0.901	26.864	0.088	0.088	0.000	0.000	0.000	0.000
26	A	37	LYS	1	0.770	0.905	28.593	-0.072	-0.072	0.000	0.000	0.000	0.000
27	A	38	ASP	-1	-0.900	-0.957	28.404	0.063	0.063	0.000	0.000	0.000	0.000
28	A	39	GLY	0	0.013	-0.015	30.354	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	40	ASP	-1	-0.834	-0.922	30.088	0.071	0.071	0.000	0.000	0.000	0.000
30	A	41	ILE	0	-0.068	-0.016	23.898	0.006	0.006	0.000	0.000	0.000	0.000
31	A	42	CYS	0	-0.005	0.003	24.416	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	43	VAL	0	0.001	-0.003	22.801	0.010	0.010	0.000	0.000	0.000	0.000
33	A	44	THR	0	0.006	0.000	19.879	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	45	VAL	0	0.016	0.001	20.505	0.007	0.007	0.000	0.000	0.000	0.000
35	A	46	PRO	0	-0.021	0.013	16.239	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	47	PHE	0	0.030	0.010	18.293	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	48	GLN	0	0.008	-0.005	13.119	0.046	0.046	0.000	0.000	0.000	0.000
38	A	49	LYS	1	0.813	0.903	15.284	-0.186	-0.186	0.000	0.000	0.000	0.000
39	A	50	GLN	0	0.053	0.048	14.868	0.027	0.027	0.000	0.000	0.000	0.000
40	A	51	LEU	0	-0.041	-0.018	12.238	0.013	0.013	0.000	0.000	0.000	0.000
41	A	52	LEU	0	-0.016	-0.010	15.055	-0.029	-0.029	0.000	0.000	0.000	0.000
42	A	53	ALA	0	0.014	-0.005	14.150	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	54	ASN	0	-0.041	-0.002	8.712	0.073	0.073	0.000	0.000	0.000	0.000
44	A	55	ASP	-1	-0.798	-0.885	10.207	0.089	0.089	0.000	0.000	0.000	0.000
45	A	56	MET	0	-0.021	0.005	10.429	0.016	0.016	0.000	0.000	0.000	0.000
46	A	57	VAL	0	0.005	0.006	13.468	0.016	0.016	0.000	0.000	0.000	0.000
47	A	58	ALA	0	-0.022	-0.020	16.444	0.008	0.008	0.000	0.000	0.000	0.000
48	A	59	ASP	-1	-0.783	-0.886	18.250	0.022	0.022	0.000	0.000	0.000	0.000
49	A	60	THR	0	-0.051	-0.043	19.949	0.011	0.011	0.000	0.000	0.000	0.000
50	A	61	ALA	0	-0.004	0.012	23.188	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	62	VAL	0	-0.028	0.002	19.620	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	63	PRO	0	-0.011	-0.007	22.276	0.010	0.010	0.000	0.000	0.000	0.000
53	A	64	ARG	1	0.828	0.886	19.535	-0.124	-0.124	0.000	0.000	0.000	0.000
54	A	65	GLU	-1	-0.800	-0.843	18.362	0.046	0.046	0.000	0.000	0.000	0.000
55	A	66	GLU	-1	-0.922	-0.971	18.926	0.099	0.099	0.000	0.000	0.000	0.000
56	A	67	TYR	0	-0.036	-0.050	16.120	-0.015	-0.015	0.000	0.000	0.000	0.000
57	A	68	THR	0	0.021	0.008	18.115	0.013	0.013	0.000	0.000	0.000	0.000
58	A	69	LEU	0	-0.045	-0.008	14.801	0.006	0.006	0.000	0.000	0.000	0.000
59	A	70	ILE	0	-0.006	-0.011	18.011	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	71	ILE	0	-0.009	-0.008	19.082	0.015	0.015	0.000	0.000	0.000	0.000
61	A	72	ARG	1	0.884	0.942	21.181	-0.107	-0.107	0.000	0.000	0.000	0.000
62	A	73	GLN	0	0.035	0.025	22.865	0.015	0.015	0.000	0.000	0.000	0.000
63	A	74	TYR	0	0.013	-0.002	23.013	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	75	ASN	0	-0.008	-0.019	26.826	0.006	0.006	0.000	0.000	0.000	0.000
65	A	76	ILE	0	-0.001	0.004	26.672	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	77	GLY	0	0.035	0.033	26.137	0.003	0.003	0.000	0.000	0.000	0.000
67	A	78	ILE	0	-0.011	-0.009	21.261	0.010	0.010	0.000	0.000	0.000	0.000
68	A	79	THR	0	-0.012	-0.025	19.968	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	80	ARG	1	0.785	0.870	18.601	-0.098	-0.098	0.000	0.000	0.000	0.000
70	A	81	LEU	0	0.001	0.005	14.902	-0.011	-0.011	0.000	0.000	0.000	0.000
71	A	82	PHE	0	0.011	0.000	15.753	0.012	0.012	0.000	0.000	0.000	0.000
72	A	83	LEU	0	0.029	0.004	13.352	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	84	GLY	0	0.046	0.026	14.803	0.005	0.005	0.000	0.000	0.000	0.000
74	A	85	PHE	0	0.020	0.000	11.189	-0.018	-0.018	0.000	0.000	0.000	0.000
75	A	86	GLY	0	-0.028	-0.006	16.727	-0.009	-0.009	0.000	0.000	0.000	0.000
76	A	87	GLU	-1	-0.851	-0.910	18.207	0.009	0.009	0.000	0.000	0.000	0.000
77	A	88	TYR	0	-0.085	-0.046	16.537	-0.009	-0.009	0.000	0.000	0.000	0.000
78	A	89	GLU	-1	-0.848	-0.916	20.726	0.096	0.096	0.000	0.000	0.000	0.000
79	A	118	ILE	0	-0.023	-0.027	25.902	0.004	0.004	0.000	0.000	0.000	0.000
80	A	119	LEU	0	0.007	0.013	23.274	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	120	PHE	0	0.044	-0.002	27.112	0.004	0.004	0.000	0.000	0.000	0.000
82	A	121	THR	0	-0.039	-0.016	28.667	0.002	0.002	0.000	0.000	0.000	0.000
83	A	122	GLN	0	-0.045	-0.033	30.990	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	123	ASP	-1	-0.796	-0.858	33.192	0.072	0.072	0.000	0.000	0.000	0.000
85	A	124	GLY	0	-0.037	-0.012	31.781	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	125	THR	0	-0.046	-0.061	30.454	0.000	0.000	0.000	0.000	0.000	0.000
87	A	126	LYS	1	0.837	0.936	24.964	-0.119	-0.119	0.000	0.000	0.000	0.000
88	A	127	ARG	1	0.819	0.892	24.669	-0.098	-0.098	0.000	0.000	0.000	0.000
89	A	128	ALA	0	-0.006	-0.001	21.280	0.014	0.014	0.000	0.000	0.000	0.000
90	A	129	VAL	0	-0.020	-0.018	21.526	-0.016	-0.016	0.000	0.000	0.000	0.000
91	A	130	ILE	0	0.011	0.020	20.617	0.018	0.018	0.000	0.000	0.000	0.000
92	A	131	ASN	0	-0.021	-0.008	20.201	-0.024	-0.024	0.000	0.000	0.000	0.000
93	A	132	VAL	0	-0.002	-0.012	22.096	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	133	GLU	-1	-0.906	-0.956	21.680	0.124	0.124	0.000	0.000	0.000	0.000
95	A	134	GLU	-1	-0.930	-0.965	23.878	0.095	0.095	0.000	0.000	0.000	0.000
96	A	135	PRO	0	0.026	0.035	22.255	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	136	ALA	0	-0.047	-0.035	24.634	0.000	0.000	0.000	0.000	0.000	0.000
98	A	137	LEU	0	-0.024	-0.032	25.898	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	138	ASP	-1	-0.873	-0.938	28.428	0.058	0.058	0.000	0.000	0.000	0.000
100	A	139	ARG	1	0.753	0.846	26.570	-0.086	-0.086	0.000	0.000	0.000	0.000
101	A	140	TRP	0	-0.026	-0.008	28.945	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	141	SER	0	-0.030	-0.012	28.828	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	142	GLU	-1	-0.962	-0.978	27.944	0.044	0.044	0.000	0.000	0.000	0.000
104	A	143	LEU	0	0.016	0.003	26.148	0.001	0.001	0.000	0.000	0.000	0.000
105	A	144	LEU	0	-0.051	-0.021	21.074	0.002	0.002	0.000	0.000	0.000	0.000
106	A	145	PRO	0	-0.012	0.005	21.595	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	146	ASP	-1	-0.759	-0.852	22.118	0.110	0.110	0.000	0.000	0.000	0.000
108	A	147	PRO	0	-0.015	-0.002	17.121	0.003	0.003	0.000	0.000	0.000	0.000
109	A	148	GLN	0	0.031	0.006	15.616	-0.015	-0.015	0.000	0.000	0.000	0.000
110	A	149	GLU	-1	-0.767	-0.883	16.719	0.163	0.163	0.000	0.000	0.000	0.000
111	A	150	THR	0	-0.033	-0.021	13.370	0.014	0.014	0.000	0.000	0.000	0.000
112	A	151	LEU	0	0.014	0.016	13.695	-0.028	-0.028	0.000	0.000	0.000	0.000
113	A	152	ASP	-1	-0.788	-0.855	14.560	0.259	0.259	0.000	0.000	0.000	0.000
114	A	153	ILE	0	0.034	0.010	15.846	-0.029	-0.029	0.000	0.000	0.000	0.000
115	A	154	THR	0	-0.015	-0.009	16.155	0.032	0.032	0.000	0.000	0.000	0.000
116	A	155	LEU	0	-0.005	-0.005	15.901	-0.018	-0.018	0.000	0.000	0.000	0.000
117	A	156	TYR	0	-0.002	-0.009	19.551	0.001	0.001	0.000	0.000	0.000	0.000
118	A	157	PRO	0	0.072	0.043	20.311	-0.013	-0.013	0.000	0.000	0.000	0.000
119	A	158	ASP	-1	-0.743	-0.849	23.180	0.112	0.112	0.000	0.000	0.000	0.000
120	A	159	GLY	0	0.020	0.020	25.346	-0.009	-0.009	0.000	0.000	0.000	0.000
121	A	160	LYS	1	0.807	0.896	24.794	-0.118	-0.118	0.000	0.000	0.000	0.000
122	A	161	ARG	1	0.814	0.857	20.675	-0.116	-0.116	0.000	0.000	0.000	0.000
123	A	162	GLU	-1	-0.900	-0.951	20.031	0.138	0.138	0.000	0.000	0.000	0.000
124	A	163	ILE	0	0.011	0.029	13.377	0.013	0.013	0.000	0.000	0.000	0.000
125	A	164	ARG	1	0.837	0.896	14.510	-0.264	-0.264	0.000	0.000	0.000	0.000
126	A	165	LEU	0	0.032	0.019	11.498	0.043	0.043	0.000	0.000	0.000	0.000
127	A	166	ALA	0	0.018	0.010	7.887	-0.044	-0.044	0.000	0.000	0.000	0.000
128	A	167	ALA	0	-0.072	-0.051	9.825	0.038	0.038	0.000	0.000	0.000	0.000
129	A	168	TYR	0	0.009	-0.028	12.101	-0.030	-0.030	0.000	0.000	0.000	0.000
130	A	169	ASP	-1	-0.774	-0.792	7.460	0.585	0.585	0.000	0.000	0.000	0.000
131	A	170	HIS	0	-0.015	-0.031	9.133	0.103	0.103	0.000	0.000	0.000	0.000
132	A	171	PHE	0	0.020	0.021	11.837	-0.045	-0.045	0.000	0.000	0.000	0.000
133	A	172	SER	0	0.043	0.028	14.988	0.007	0.007	0.000	0.000	0.000	0.000
134	A	173	PRO	0	0.027	0.005	15.509	0.029	0.029	0.000	0.000	0.000	0.000
135	A	174	PRO	0	-0.058	-0.031	14.848	0.032	0.032	0.000	0.000	0.000	0.000
136	A	175	ARG	1	0.858	0.923	9.331	-0.219	-0.219	0.000	0.000	0.000	0.000
137	A	176	TYR	0	-0.006	-0.022	8.775	-0.050	-0.050	0.000	0.000	0.000	0.000
138	A	177	ASP	-1	-0.824	-0.907	6.433	0.466	0.466	0.000	0.000	0.000	0.000
139	A	178	GLY	0	0.012	0.010	4.501	0.142	0.299	-0.001	-0.012	-0.144	0.000
140	A	179	LEU	0	-0.016	-0.011	5.278	-0.205	-0.205	0.000	0.000	0.000	0.000
141	A	180	PRO	0	-0.059	0.002	6.867	0.054	0.054	0.000	0.000	0.000	0.000
142	A	181	ILE	0	0.065	0.005	8.659	0.014	0.014	0.000	0.000	0.000	0.000
143	A	182	ALA	0	-0.010	-0.002	6.868	-0.015	-0.015	0.000	0.000	0.000	0.000
144	A	183	PHE	0	-0.042	-0.003	8.311	0.007	0.007	0.000	0.000	0.000	0.000
145	A	184	CYS	0	0.013	0.019	7.159	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	185	LYS	1	0.805	0.887	10.074	-0.031	-0.031	0.000	0.000	0.000	0.000
147	A	186	ARG	1	0.830	0.871	12.174	0.335	0.335	0.000	0.000	0.000	0.000
148	A	187	THR	0	-0.034	-0.015	14.930	0.008	0.008	0.000	0.000	0.000	0.000
149	A	188	GLY	0	-0.029	-0.001	18.161	0.010	0.010	0.000	0.000	0.000	0.000
150	A	189	LYS	1	0.802	0.915	15.825	0.046	0.046	0.000	0.000	0.000	0.000
151	A	190	LYS	1	0.865	0.920	13.941	-0.065	-0.065	0.000	0.000	0.000	0.000
152	A	191	GLU	-1	-0.804	-0.888	10.883	-0.324	-0.324	0.000	0.000	0.000	0.000
153	A	192	ARG	1	0.827	0.896	5.995	0.754	0.754	0.000	0.000	0.000	0.000
154	A	193	ALA	0	0.020	0.024	6.671	0.091	0.091	0.000	0.000	0.000	0.000
155	A	194	THR	0	-0.041	-0.026	2.858	-0.301	0.105	0.107	-0.093	-0.421	0.000
156	A	195	LEU	0	-0.021	-0.011	5.410	-0.164	-0.164	0.000	0.000	0.000	0.000
157	A	196	SER	0	-0.024	-0.011	4.864	0.255	0.315	-0.001	-0.001	-0.058	0.000
158	A	197	PHE	0	-0.003	-0.001	6.978	-0.141	-0.141	0.000	0.000	0.000	0.000
159	A	198	GLU	-1	-0.780	-0.856	9.152	0.347	0.347	0.000	0.000	0.000	0.000
160	A	199	SER	0	-0.026	-0.002	10.941	-0.015	-0.015	0.000	0.000	0.000	0.000
161	A	200	ARG	1	0.819	0.874	12.473	-0.271	-0.271	0.000	0.000	0.000	0.000
162	A	201	PRO	0	0.027	-0.002	15.233	0.003	0.003	0.000	0.000	0.000	0.000
163	A	202	ASP	-1	-0.857	-0.901	16.408	0.116	0.116	0.000	0.000	0.000	0.000
164	A	203	GLU	-1	-0.731	-0.815	14.410	0.278	0.278	0.000	0.000	0.000	0.000
165	A	204	CYS	0	-0.029	-0.004	14.911	0.006	0.006	0.000	0.000	0.000	0.000
166	A	205	PHE	0	-0.047	-0.038	11.697	0.025	0.025	0.000	0.000	0.000	0.000
167	A	206	ALA	0	0.036	0.012	14.703	-0.022	-0.022	0.000	0.000	0.000	0.000
168	A	207	GLY	0	0.026	0.028	15.440	0.024	0.024	0.000	0.000	0.000	0.000
169	A	208	THR	0	-0.036	-0.020	11.268	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	209	GLY	0	0.048	0.009	14.420	-0.015	-0.015	0.000	0.000	0.000	0.000
171	A	210	GLU	-1	-0.797	-0.875	17.550	0.008	0.008	0.000	0.000	0.000	0.000
172	A	211	ARG	1	0.808	0.882	13.427	-0.091	-0.091	0.000	0.000	0.000	0.000
173	A	212	PHE	0	0.002	0.006	17.711	0.005	0.005	0.000	0.000	0.000	0.000
174	A	213	PHE	0	-0.078	-0.050	16.044	-0.014	-0.014	0.000	0.000	0.000	0.000
175	A	214	LYS	1	0.880	0.932	18.626	-0.028	-0.028	0.000	0.000	0.000	0.000
176	A	215	MET	0	-0.016	0.006	18.197	0.012	0.012	0.000	0.000	0.000	0.000
177	A	216	ASP	-1	-0.739	-0.836	15.715	0.153	0.153	0.000	0.000	0.000	0.000
178	A	217	LEU	0	-0.068	-0.033	12.463	-0.017	-0.017	0.000	0.000	0.000	0.000
179	A	218	SER	0	-0.040	-0.017	11.482	0.049	0.049	0.000	0.000	0.000	0.000
180	A	219	GLY	0	0.056	0.031	10.150	-0.045	-0.045	0.000	0.000	0.000	0.000
181	A	220	GLN	0	-0.086	-0.050	9.667	-0.057	-0.057	0.000	0.000	0.000	0.000
182	A	221	THR	0	0.030	0.026	3.620	-0.042	0.274	0.009	-0.054	-0.272	0.000
183	A	222	LEU	0	-0.063	-0.016	6.485	-0.222	-0.222	0.000	0.000	0.000	0.000
184	A	223	PHE	0	0.021	-0.008	6.264	0.046	0.046	0.000	0.000	0.000	0.000
185	A	224	LEU	0	-0.023	0.002	8.381	0.003	0.003	0.000	0.000	0.000	0.000
186	A	225	LYS	1	0.814	0.893	10.895	0.109	0.109	0.000	0.000	0.000	0.000
187	A	226	ASN	0	0.007	0.015	13.291	0.002	0.002	0.000	0.000	0.000	0.000
188	A	227	GLN	0	-0.020	-0.025	14.204	-0.010	-0.010	0.000	0.000	0.000	0.000
189	A	228	ASP	-1	-0.790	-0.888	18.137	-0.047	-0.047	0.000	0.000	0.000	0.000
190	A	229	GLY	0	0.081	0.029	20.288	-0.011	-0.011	0.000	0.000	0.000	0.000
191	A	230	GLN	0	-0.054	-0.024	21.319	-0.015	-0.015	0.000	0.000	0.000	0.000
192	A	231	GLY	0	0.051	0.038	24.375	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	232	VAL	0	-0.057	-0.009	22.873	0.000	0.000	0.000	0.000	0.000	0.000
194	A	233	ASN	0	-0.016	-0.039	22.102	0.006	0.006	0.000	0.000	0.000	0.000
195	A	234	ASN	0	-0.016	-0.015	18.447	-0.021	-0.021	0.000	0.000	0.000	0.000
196	A	235	ARG	1	0.965	0.967	9.373	0.103	0.103	0.000	0.000	0.000	0.000
197	A	236	ARG	1	0.820	0.947	14.831	0.114	0.114	0.000	0.000	0.000	0.000
198	A	237	THR	0	0.017	0.009	15.387	0.020	0.020	0.000	0.000	0.000	0.000
199	A	238	TYR	0	-0.023	-0.030	17.344	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	239	LYS	1	0.743	0.862	19.312	0.000	0.000	0.000	0.000	0.000	0.000
201	A	240	ASN	0	0.024	0.015	13.847	0.027	0.027	0.000	0.000	0.000	0.000
202	A	241	ILE	0	0.022	0.003	15.108	-0.009	-0.009	0.000	0.000	0.000	0.000
203	A	242	PRO	0	-0.022	0.011	12.125	0.022	0.022	0.000	0.000	0.000	0.000
204	A	243	PHE	0	0.000	-0.018	12.989	0.025	0.025	0.000	0.000	0.000	0.000
205	A	244	TYR	0	-0.045	-0.013	10.819	0.010	0.010	0.000	0.000	0.000	0.000
206	A	245	LEU	0	0.040	0.024	14.280	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	246	SER	0	-0.002	-0.041	14.747	0.004	0.004	0.000	0.000	0.000	0.000
208	A	247	SER	0	0.060	0.026	16.550	-0.010	-0.010	0.000	0.000	0.000	0.000
209	A	248	ARG	1	0.713	0.828	13.858	-0.275	-0.275	0.000	0.000	0.000	0.000
210	A	249	MET	0	0.011	0.017	19.486	0.003	0.003	0.000	0.000	0.000	0.000
211	A	250	TYR	0	-0.035	-0.020	13.463	0.012	0.012	0.000	0.000	0.000	0.000
212	A	251	GLY	0	0.031	0.008	16.372	0.000	0.000	0.000	0.000	0.000	0.000
213	A	252	THR	0	-0.041	-0.011	12.734	-0.015	-0.015	0.000	0.000	0.000	0.000
214	A	253	PHE	0	-0.001	-0.001	14.309	0.006	0.006	0.000	0.000	0.000	0.000
215	A	254	TYR	0	0.020	0.004	9.276	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	255	HIS	0	-0.065	-0.034	13.089	-0.036	-0.036	0.000	0.000	0.000	0.000
217	A	256	THR	0	0.003	-0.008	11.089	-0.021	-0.021	0.000	0.000	0.000	0.000
218	A	257	CYS	0	-0.046	-0.040	14.530	0.001	0.001	0.000	0.000	0.000	0.000
219	A	258	ALA	0	0.009	0.021	12.416	-0.021	-0.021	0.000	0.000	0.000	0.000
220	A	259	HIS	0	-0.004	0.018	11.134	0.044	0.044	0.000	0.000	0.000	0.000
221	A	260	SER	0	0.041	0.015	7.579	0.004	0.004	0.000	0.000	0.000	0.000
222	A	261	LYS	1	0.792	0.891	3.644	1.404	1.952	0.013	-0.098	-0.464	0.000
223	A	262	LEU	0	0.004	-0.003	4.861	0.073	0.202	-0.001	-0.006	-0.122	0.000
224	A	263	SER	0	0.009	-0.005	2.533	-0.990	-0.423	0.481	-0.263	-0.786	0.000
225	A	264	LEU	0	0.027	0.014	4.428	0.024	0.088	-0.001	-0.013	-0.050	0.000
226	A	265	ALA	0	0.044	0.018	7.080	-0.119	-0.119	0.000	0.000	0.000	0.000
227	A	266	GLY	0	0.004	0.004	6.246	-0.118	-0.118	0.000	0.000	0.000	0.000
228	A	267	HIS	0	-0.104	-0.055	2.889	-2.568	-1.252	0.105	-0.439	-0.982	-0.003
229	A	268	SER	0	-0.014	-0.030	4.373	-0.102	-0.049	-0.001	-0.006	-0.045	0.000
230	A	269	THR	0	-0.019	-0.022	6.372	0.063	0.063	0.000	0.000	0.000	0.000
231	A	270	ARG	1	0.782	0.885	8.852	-0.371	-0.371	0.000	0.000	0.000	0.000
232	A	271	SER	0	0.016	-0.019	6.083	-0.035	-0.035	0.000	0.000	0.000	0.000
233	A	272	VAL	0	-0.030	0.017	6.856	0.075	0.075	0.000	0.000	0.000	0.000
234	A	273	GLN	0	-0.036	-0.036	2.363	-0.983	-1.059	3.963	-0.989	-2.898	-0.003
235	A	274	PHE	0	-0.001	0.004	3.719	-0.449	0.075	0.013	-0.178	-0.359	-0.001
236	A	275	LEU	0	0.019	0.011	2.478	-1.175	-0.071	1.180	-0.444	-1.840	0.001
237	A	276	SER	0	0.008	-0.015	4.520	-0.315	-0.239	-0.001	-0.010	-0.064	0.000
238	A	277	ASP	-1	-0.855	-0.949	8.040	-0.465	-0.465	0.000	0.000	0.000	0.000
239	A	278	GLN	0	-0.055	-0.053	9.555	-0.009	-0.009	0.000	0.000	0.000	0.000
240	A	279	ALA	0	-0.002	0.011	10.984	0.008	0.008	0.000	0.000	0.000	0.000
241	A	280	MET	0	-0.060	-0.006	11.882	0.014	0.014	0.000	0.000	0.000	0.000
242	A	281	LEU	0	-0.002	0.007	8.357	0.021	0.021	0.000	0.000	0.000	0.000
243	A	282	ASP	-1	-0.735	-0.833	12.471	0.110	0.110	0.000	0.000	0.000	0.000
244	A	283	ALA	0	-0.004	0.000	12.578	0.008	0.008	0.000	0.000	0.000	0.000
245	A	284	PHE	0	0.029	0.013	14.614	-0.007	-0.007	0.000	0.000	0.000	0.000
246	A	285	VAL	0	0.007	0.012	15.288	0.009	0.009	0.000	0.000	0.000	0.000
247	A	286	ILE	0	-0.013	-0.016	17.754	-0.020	-0.020	0.000	0.000	0.000	0.000
248	A	287	ALA	0	0.010	-0.001	20.052	0.011	0.011	0.000	0.000	0.000	0.000
249	A	288	GLY	0	0.003	-0.001	22.551	-0.007	-0.007	0.000	0.000	0.000	0.000
250	A	289	ASP	-1	-0.844	-0.901	24.817	0.103	0.103	0.000	0.000	0.000	0.000
251	A	290	THR	0	-0.040	-0.046	27.466	-0.005	-0.005	0.000	0.000	0.000	0.000
252	A	291	MET	0	0.023	-0.004	20.404	0.005	0.005	0.000	0.000	0.000	0.000
253	A	292	GLU	-1	-0.760	-0.841	24.408	0.065	0.065	0.000	0.000	0.000	0.000
254	A	293	GLU	-1	-0.773	-0.862	26.675	0.081	0.081	0.000	0.000	0.000	0.000
255	A	294	ILE	0	0.001	0.013	20.070	0.002	0.002	0.000	0.000	0.000	0.000
256	A	295	LEU	0	-0.025	-0.009	21.651	0.004	0.004	0.000	0.000	0.000	0.000
257	A	296	ARG	1	0.828	0.887	23.878	-0.066	-0.066	0.000	0.000	0.000	0.000
258	A	297	GLY	0	0.060	0.039	24.603	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	298	TYR	0	-0.004	-0.003	18.517	0.003	0.003	0.000	0.000	0.000	0.000
260	A	299	ARG	1	0.756	0.873	22.481	-0.061	-0.061	0.000	0.000	0.000	0.000
261	A	300	ASP	-1	-0.832	-0.899	25.684	0.065	0.065	0.000	0.000	0.000	0.000
262	A	301	LEU	0	-0.071	-0.018	20.693	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	302	THR	0	-0.058	-0.026	20.370	-0.005	-0.005	0.000	0.000	0.000	0.000
264	A	303	GLY	0	-0.018	-0.013	23.816	-0.008	-0.008	0.000	0.000	0.000	0.000
265	A	304	TYR	0	0.019	-0.012	26.654	0.003	0.003	0.000	0.000	0.000	0.000
266	A	305	PRO	0	-0.046	-0.022	28.250	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	306	SER	0	0.042	0.042	30.594	0.000	0.000	0.000	0.000	0.000	0.000
268	A	307	MET	0	-0.006	-0.004	34.181	0.001	0.001	0.000	0.000	0.000	0.000
269	A	308	PRO	0	-0.040	-0.013	34.702	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	309	PRO	0	0.058	0.040	37.364	0.001	0.001	0.000	0.000	0.000	0.000
271	A	310	LEU	0	0.004	0.015	40.873	0.000	0.000	0.000	0.000	0.000	0.000
272	A	311	TRP	0	0.066	0.016	39.799	0.000	0.000	0.000	0.000	0.000	0.000
273	A	312	SER	0	-0.029	-0.012	38.332	0.000	0.000	0.000	0.000	0.000	0.000
274	A	313	PHE	0	-0.017	-0.009	36.958	0.000	0.000	0.000	0.000	0.000	0.000
275	A	314	GLY	0	0.082	0.051	40.459	0.000	0.000	0.000	0.000	0.000	0.000
276	A	315	VAL	0	-0.049	-0.022	41.004	0.000	0.000	0.000	0.000	0.000	0.000
277	A	316	TRP	0	-0.011	-0.024	37.580	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	317	MET	0	-0.033	-0.006	40.507	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	318	SER	0	-0.010	-0.028	38.734	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	319	ARG	1	0.728	0.858	39.406	0.016	0.016	0.000	0.000	0.000	0.000
281	A	320	MET	0	-0.031	0.009	33.914	0.000	0.000	0.000	0.000	0.000	0.000
282	A	321	THR	0	-0.021	-0.035	38.239	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	322	TYR	0	-0.066	-0.010	40.989	0.000	0.000	0.000	0.000	0.000	0.000
284	A	323	PHE	0	-0.007	-0.019	43.030	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	324	SER	0	-0.020	-0.018	46.560	0.000	0.000	0.000	0.000	0.000	0.000
286	A	325	ALA	0	0.083	0.045	49.713	0.000	0.000	0.000	0.000	0.000	0.000
287	A	326	ASP	-1	-0.849	-0.887	51.461	-0.011	-0.011	0.000	0.000	0.000	0.000
288	A	327	GLU	-1	-0.725	-0.864	47.255	-0.015	-0.015	0.000	0.000	0.000	0.000
289	A	328	VAL	0	0.009	-0.001	46.824	0.001	0.001	0.000	0.000	0.000	0.000
290	A	329	ASN	0	-0.027	-0.023	49.504	0.002	0.002	0.000	0.000	0.000	0.000
291	A	330	GLU	-1	-0.913	-0.952	52.964	-0.009	-0.009	0.000	0.000	0.000	0.000
292	A	331	ILE	0	-0.069	-0.032	46.938	0.001	0.001	0.000	0.000	0.000	0.000
293	A	332	CYS	0	-0.033	-0.021	49.895	0.001	0.001	0.000	0.000	0.000	0.000
294	A	333	ASP	-1	-0.862	-0.932	51.363	-0.004	-0.004	0.000	0.000	0.000	0.000
295	A	334	ARG	1	0.821	0.905	53.068	0.008	0.008	0.000	0.000	0.000	0.000
296	A	335	MET	0	-0.033	-0.021	45.875	0.001	0.001	0.000	0.000	0.000	0.000
297	A	336	ARG	1	0.901	0.957	51.507	0.001	0.001	0.000	0.000	0.000	0.000
298	A	337	ALA	0	0.042	0.031	54.321	0.001	0.001	0.000	0.000	0.000	0.000
299	A	338	GLU	-1	-0.836	-0.903	54.064	-0.005	-0.005	0.000	0.000	0.000	0.000
300	A	339	HIS	0	-0.054	-0.029	54.471	0.001	0.001	0.000	0.000	0.000	0.000
301	A	340	TYR	0	-0.021	-0.031	48.559	0.000	0.000	0.000	0.000	0.000	0.000
302	A	341	PRO	0	-0.069	-0.031	48.059	0.000	0.000	0.000	0.000	0.000	0.000
303	A	342	CYS	0	0.003	-0.010	45.537	0.000	0.000	0.000	0.000	0.000	0.000
304	A	343	ASP	-1	-0.836	-0.863	44.379	0.004	0.004	0.000	0.000	0.000	0.000
305	A	344	VAL	0	-0.033	-0.008	41.092	0.000	0.000	0.000	0.000	0.000	0.000
306	A	345	ILE	0	0.021	0.006	43.413	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	346	HIS	0	-0.037	-0.026	36.734	0.002	0.002	0.000	0.000	0.000	0.000
308	A	347	LEU	0	0.032	0.033	40.972	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	348	ASP	-1	-0.749	-0.866	35.587	-0.020	-0.020	0.000	0.000	0.000	0.000
310	A	349	THR	0	-0.015	-0.013	34.857	0.000	0.000	0.000	0.000	0.000	0.000
311	A	350	GLY	0	-0.009	-0.021	38.037	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	351	TRP	0	0.032	0.037	39.721	0.001	0.001	0.000	0.000	0.000	0.000
313	A	352	PHE	0	0.009	-0.001	38.723	0.001	0.001	0.000	0.000	0.000	0.000
314	A	353	ARG	1	0.861	0.924	43.810	0.020	0.020	0.000	0.000	0.000	0.000
315	A	354	THR	0	0.007	-0.005	41.840	0.000	0.000	0.000	0.000	0.000	0.000
316	A	355	ASP	-1	-0.829	-0.907	39.444	-0.033	-0.033	0.000	0.000	0.000	0.000
317	A	356	TRP	0	-0.031	-0.027	30.890	0.002	0.002	0.000	0.000	0.000	0.000
318	A	357	LEU	0	-0.065	-0.020	36.576	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	358	CYS	0	-0.029	-0.018	35.614	0.003	0.003	0.000	0.000	0.000	0.000
320	A	359	GLU	-1	-0.830	-0.902	38.045	-0.023	-0.023	0.000	0.000	0.000	0.000
321	A	360	TRP	0	0.000	-0.010	40.428	0.001	0.001	0.000	0.000	0.000	0.000
322	A	361	LYS	1	0.744	0.844	42.091	0.021	0.021	0.000	0.000	0.000	0.000
323	A	362	PHE	0	0.012	0.026	44.906	0.001	0.001	0.000	0.000	0.000	0.000
324	A	363	ASN	0	-0.028	0.004	46.147	0.001	0.001	0.000	0.000	0.000	0.000
325	A	364	GLU	-1	-0.849	-0.931	47.851	-0.018	-0.018	0.000	0.000	0.000	0.000
326	A	365	GLU	-1	-0.834	-0.922	48.017	-0.013	-0.013	0.000	0.000	0.000	0.000
327	A	366	ARG	1	0.800	0.901	52.363	0.013	0.013	0.000	0.000	0.000	0.000
328	A	367	PHE	0	0.036	0.015	52.675	0.000	0.000	0.000	0.000	0.000	0.000
329	A	368	PRO	0	0.000	0.016	49.505	0.000	0.000	0.000	0.000	0.000	0.000
330	A	428	ALA	0	0.027	0.020	31.794	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	429	GLY	0	0.042	0.014	31.632	0.001	0.001	0.000	0.000	0.000	0.000
332	A	430	THR	0	0.004	0.014	26.582	-0.005	-0.005	0.000	0.000	0.000	0.000
333	A	431	ILE	0	0.036	0.040	29.869	0.000	0.000	0.000	0.000	0.000	0.000
334	A	432	ASP	-1	-0.697	-0.822	29.141	-0.028	-0.028	0.000	0.000	0.000	0.000
335	A	433	PHE	0	0.043	0.012	27.772	0.003	0.003	0.000	0.000	0.000	0.000
336	A	434	THR	0	-0.041	-0.028	25.575	0.004	0.004	0.000	0.000	0.000	0.000
337	A	435	TYR	0	0.033	0.020	28.603	0.002	0.002	0.000	0.000	0.000	0.000
338	A	436	PRO	0	0.046	0.033	32.333	0.000	0.000	0.000	0.000	0.000	0.000
339	A	437	LYS	1	0.835	0.889	34.733	0.006	0.006	0.000	0.000	0.000	0.000
340	A	438	ALA	0	0.042	0.029	33.587	0.000	0.000	0.000	0.000	0.000	0.000
341	A	439	THR	0	0.032	0.014	32.055	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	440	GLU	-1	-0.830	-0.911	34.266	0.000	0.000	0.000	0.000	0.000	0.000
343	A	441	TRP	0	-0.007	0.004	36.083	0.000	0.000	0.000	0.000	0.000	0.000
344	A	442	TYR	0	0.036	0.005	33.388	0.000	0.000	0.000	0.000	0.000	0.000
345	A	443	LYS	1	0.829	0.911	35.103	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	444	GLY	0	0.009	0.008	38.463	0.001	0.001	0.000	0.000	0.000	0.000
347	A	445	LEU	0	-0.047	-0.033	37.857	0.000	0.000	0.000	0.000	0.000	0.000
348	A	446	LEU	0	0.021	0.009	35.666	0.000	0.000	0.000	0.000	0.000	0.000
349	A	447	LYS	1	0.830	0.902	40.297	0.002	0.002	0.000	0.000	0.000	0.000
350	A	448	GLN	0	-0.043	-0.026	43.364	0.001	0.001	0.000	0.000	0.000	0.000
351	A	449	LEU	0	-0.013	0.001	40.621	0.000	0.000	0.000	0.000	0.000	0.000
352	A	450	LEU	0	0.008	0.002	39.898	0.000	0.000	0.000	0.000	0.000	0.000
353	A	451	ASP	-1	-0.798	-0.877	44.170	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	452	MET	0	-0.121	-0.049	47.304	0.000	0.000	0.000	0.000	0.000	0.000
355	A	453	GLY	0	0.005	0.011	47.634	0.000	0.000	0.000	0.000	0.000	0.000
356	A	454	VAL	0	-0.061	-0.016	41.798	0.000	0.000	0.000	0.000	0.000	0.000
357	A	455	THR	0	0.058	0.020	42.322	0.001	0.001	0.000	0.000	0.000	0.000
358	A	456	CYS	0	-0.069	-0.015	36.990	0.002	0.002	0.000	0.000	0.000	0.000
359	A	457	ILE	0	0.034	0.016	34.925	-0.002	-0.002	0.000	0.000	0.000	0.000
360	A	458	LYS	1	0.821	0.896	31.893	0.023	0.023	0.000	0.000	0.000	0.000
361	A	459	THR	0	-0.020	0.005	29.796	-0.002	-0.002	0.000	0.000	0.000	0.000
362	A	460	ASP	-1	-0.759	-0.907	29.163	-0.026	-0.026	0.000	0.000	0.000	0.000
363	A	461	PHE	0	-0.026	-0.004	25.902	-0.002	-0.002	0.000	0.000	0.000	0.000
364	A	462	GLY	0	0.026	0.011	24.660	0.006	0.006	0.000	0.000	0.000	0.000
365	A	463	GLU	-1	-0.790	-0.889	19.887	-0.040	-0.040	0.000	0.000	0.000	0.000
366	A	464	ASN	0	-0.021	-0.006	19.567	-0.024	-0.024	0.000	0.000	0.000	0.000
367	A	465	ILE	0	0.007	0.021	21.548	0.010	0.010	0.000	0.000	0.000	0.000
368	A	466	HIS	1	0.847	0.891	23.270	0.054	0.054	0.000	0.000	0.000	0.000
369	A	467	MET	0	0.052	0.034	18.067	0.012	0.012	0.000	0.000	0.000	0.000
370	A	468	ASP	-1	-0.897	-0.932	22.617	-0.119	-0.119	0.000	0.000	0.000	0.000
371	A	469	ALA	0	-0.044	-0.025	25.010	0.008	0.008	0.000	0.000	0.000	0.000
372	A	470	VAL	0	0.015	0.010	25.693	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	471	TYR	0	-0.007	-0.023	24.694	0.009	0.009	0.000	0.000	0.000	0.000
374	A	472	LYS	1	0.753	0.857	27.875	0.032	0.032	0.000	0.000	0.000	0.000
375	A	473	GLY	0	0.043	0.010	26.877	0.006	0.006	0.000	0.000	0.000	0.000
376	A	474	MET	0	-0.039	0.009	21.215	-0.002	-0.002	0.000	0.000	0.000	0.000
377	A	475	LYS	1	0.899	0.924	17.479	0.091	0.091	0.000	0.000	0.000	0.000
378	A	476	PRO	0	0.066	0.029	20.279	0.005	0.005	0.000	0.000	0.000	0.000
379	A	477	GLU	-1	-0.820	-0.899	14.937	-0.119	-0.119	0.000	0.000	0.000	0.000
380	A	478	LEU	0	0.002	0.005	15.467	0.000	0.000	0.000	0.000	0.000	0.000
381	A	479	LEU	0	0.003	0.008	17.522	0.012	0.012	0.000	0.000	0.000	0.000
382	A	480	ASN	0	-0.010	-0.016	17.748	-0.010	-0.010	0.000	0.000	0.000	0.000
383	A	481	ASN	0	0.023	0.015	13.501	-0.007	-0.007	0.000	0.000	0.000	0.000
384	A	482	LEU	0	0.042	0.015	17.879	0.010	0.010	0.000	0.000	0.000	0.000
385	A	483	TYR	0	-0.042	-0.044	20.397	0.004	0.004	0.000	0.000	0.000	0.000
386	A	484	ALA	0	0.033	0.017	21.848	0.002	0.002	0.000	0.000	0.000	0.000
387	A	485	LEU	0	0.027	0.012	22.396	0.002	0.002	0.000	0.000	0.000	0.000
388	A	486	LEU	0	-0.060	-0.035	24.406	0.001	0.001	0.000	0.000	0.000	0.000
389	A	487	TYR	0	-0.076	-0.048	26.679	0.002	0.002	0.000	0.000	0.000	0.000
390	A	488	GLN	0	0.026	0.003	25.050	0.006	0.006	0.000	0.000	0.000	0.000
391	A	489	LYS	1	0.871	0.930	28.503	-0.011	-0.011	0.000	0.000	0.000	0.000
392	A	490	ALA	0	-0.032	-0.012	30.280	0.000	0.000	0.000	0.000	0.000	0.000
393	A	491	ALA	0	0.054	0.013	32.432	0.000	0.000	0.000	0.000	0.000	0.000
394	A	492	TYR	0	-0.008	0.004	32.543	0.000	0.000	0.000	0.000	0.000	0.000
395	A	493	GLU	-1	-0.815	-0.897	33.426	0.010	0.010	0.000	0.000	0.000	0.000
396	A	494	ILE	0	-0.026	-0.006	36.103	0.000	0.000	0.000	0.000	0.000	0.000
397	A	495	THR	0	0.030	-0.004	37.187	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	496	LYS	1	0.868	0.940	37.995	-0.011	-0.011	0.000	0.000	0.000	0.000
399	A	497	GLU	-1	-0.972	-0.984	39.916	0.009	0.009	0.000	0.000	0.000	0.000
400	A	498	VAL	0	-0.071	-0.022	42.293	0.000	0.000	0.000	0.000	0.000	0.000
401	A	499	THR	0	0.008	0.002	42.304	0.000	0.000	0.000	0.000	0.000	0.000
402	A	500	GLY	0	-0.024	0.012	43.390	0.001	0.001	0.000	0.000	0.000	0.000
403	A	501	ASP	-1	-0.837	-0.942	40.478	0.010	0.010	0.000	0.000	0.000	0.000
404	A	502	GLY	0	-0.002	-0.010	36.927	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	503	ILE	0	-0.076	-0.046	35.098	0.002	0.002	0.000	0.000	0.000	0.000
406	A	504	VAL	0	-0.032	-0.029	30.770	-0.002	-0.002	0.000	0.000	0.000	0.000
407	A	505	TRP	0	0.017	0.012	32.114	0.003	0.003	0.000	0.000	0.000	0.000
408	A	506	ALA	0	-0.034	-0.015	27.365	-0.004	-0.004	0.000	0.000	0.000	0.000
409	A	507	ARG	1	0.745	0.855	24.565	0.045	0.045	0.000	0.000	0.000	0.000
410	A	508	ALA	0	0.026	0.018	22.148	0.002	0.002	0.000	0.000	0.000	0.000
411	A	509	ALA	0	0.002	-0.014	21.131	0.005	0.005	0.000	0.000	0.000	0.000
412	A	510	TRP	0	0.020	0.004	12.574	-0.006	-0.006	0.000	0.000	0.000	0.000
413	A	511	ALA	0	0.039	0.013	17.578	0.001	0.001	0.000	0.000	0.000	0.000
414	A	512	GLY	0	0.015	0.014	19.427	-0.006	-0.006	0.000	0.000	0.000	0.000
415	A	513	CYS	0	-0.116	-0.039	22.659	-0.006	-0.006	0.000	0.000	0.000	0.000
416	A	514	GLN	0	-0.005	-0.006	23.227	-0.007	-0.007	0.000	0.000	0.000	0.000
417	A	515	ARG	1	0.850	0.918	24.544	-0.044	-0.044	0.000	0.000	0.000	0.000
418	A	516	TYR	0	-0.029	-0.008	27.280	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	517	PRO	0	-0.007	0.021	29.824	-0.002	-0.002	0.000	0.000	0.000	0.000
420	A	518	LEU	0	0.022	-0.006	30.039	-0.002	-0.002	0.000	0.000	0.000	0.000
421	A	519	HIS	0	-0.019	-0.006	25.675	-0.002	-0.002	0.000	0.000	0.000	0.000
422	A	520	TRP	0	-0.032	-0.040	27.947	0.003	0.003	0.000	0.000	0.000	0.000
423	A	521	GLY	0	0.006	-0.002	25.543	-0.003	-0.003	0.000	0.000	0.000	0.000
424	A	522	GLY	0	-0.016	0.012	25.909	-0.004	-0.004	0.000	0.000	0.000	0.000
425	A	523	ASP	-1	-0.822	-0.877	26.732	-0.035	-0.035	0.000	0.000	0.000	0.000
426	A	524	SER	0	-0.017	-0.030	27.193	-0.004	-0.004	0.000	0.000	0.000	0.000
427	A	525	CYS	0	-0.002	-0.004	27.997	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	526	SER	0	-0.041	-0.033	29.903	0.004	0.004	0.000	0.000	0.000	0.000
429	A	527	SER	0	-0.018	-0.050	30.433	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	528	TRP	0	0.048	0.012	31.501	0.002	0.002	0.000	0.000	0.000	0.000
431	A	529	ASP	-1	-0.817	-0.880	26.931	-0.024	-0.024	0.000	0.000	0.000	0.000
432	A	530	GLY	0	-0.003	0.021	26.816	0.002	0.002	0.000	0.000	0.000	0.000
433	A	531	MET	0	-0.034	0.014	27.923	0.004	0.004	0.000	0.000	0.000	0.000
434	A	532	ALA	0	0.076	0.013	27.156	0.004	0.004	0.000	0.000	0.000	0.000
435	A	533	GLY	0	-0.041	-0.006	23.772	0.005	0.005	0.000	0.000	0.000	0.000
436	A	534	SER	0	-0.009	-0.046	23.789	0.004	0.004	0.000	0.000	0.000	0.000
437	A	535	LEU	0	-0.053	-0.008	25.722	0.004	0.004	0.000	0.000	0.000	0.000
438	A	536	LYS	1	0.916	0.974	21.279	-0.002	-0.002	0.000	0.000	0.000	0.000
439	A	537	GLY	0	0.035	0.024	21.129	0.009	0.009	0.000	0.000	0.000	0.000
440	A	538	GLY	0	0.034	-0.001	22.142	0.007	0.007	0.000	0.000	0.000	0.000
441	A	539	LEU	0	-0.009	-0.015	23.597	0.005	0.005	0.000	0.000	0.000	0.000
442	A	540	HIS	0	0.022	0.005	17.611	0.018	0.018	0.000	0.000	0.000	0.000
443	A	541	PHE	0	0.009	0.013	19.885	0.010	0.010	0.000	0.000	0.000	0.000
444	A	542	GLY	0	-0.004	-0.005	21.842	0.004	0.004	0.000	0.000	0.000	0.000
445	A	543	LEU	0	-0.017	-0.016	19.959	0.003	0.003	0.000	0.000	0.000	0.000
446	A	544	SER	0	-0.039	-0.039	18.370	0.022	0.022	0.000	0.000	0.000	0.000
447	A	545	GLY	0	0.035	0.019	19.973	-0.002	-0.002	0.000	0.000	0.000	0.000
448	A	546	PHE	0	-0.012	0.012	21.067	-0.008	-0.008	0.000	0.000	0.000	0.000
449	A	547	ALA	0	0.013	0.003	25.483	0.003	0.003	0.000	0.000	0.000	0.000
450	A	548	PHE	0	-0.027	-0.017	28.940	-0.003	-0.003	0.000	0.000	0.000	0.000
451	A	549	TRP	0	0.011	-0.001	25.462	0.001	0.001	0.000	0.000	0.000	0.000
452	A	550	SER	0	0.011	-0.030	29.484	-0.001	-0.001	0.000	0.000	0.000	0.000
453	A	551	HIS	1	0.868	0.943	29.230	-0.004	-0.004	0.000	0.000	0.000	0.000
454	A	552	ASP	-1	-0.699	-0.817	30.827	-0.012	-0.012	0.000	0.000	0.000	0.000
455	A	553	VAL	0	-0.096	-0.010	33.190	0.001	0.001	0.000	0.000	0.000	0.000
456	A	554	PRO	0	0.015	-0.006	36.003	0.000	0.000	0.000	0.000	0.000	0.000
457	A	555	GLY	0	0.103	0.043	32.082	-0.002	-0.002	0.000	0.000	0.000	0.000
458	A	556	PHE	0	-0.043	0.003	30.705	-0.001	-0.001	0.000	0.000	0.000	0.000
459	A	557	HIS	0	-0.017	-0.004	29.322	-0.002	-0.002	0.000	0.000	0.000	0.000
460	A	558	THR	0	0.017	0.000	33.210	0.001	0.001	0.000	0.000	0.000	0.000
461	A	559	LEU	0	-0.019	0.002	29.845	-0.004	-0.004	0.000	0.000	0.000	0.000
462	A	560	PRO	0	0.052	0.021	34.327	0.002	0.002	0.000	0.000	0.000	0.000
463	A	561	ASN	0	-0.012	0.000	35.056	0.002	0.002	0.000	0.000	0.000	0.000
464	A	562	PHE	0	0.084	0.030	29.739	0.003	0.003	0.000	0.000	0.000	0.000
465	A	563	MET	0	0.064	0.049	34.620	0.001	0.001	0.000	0.000	0.000	0.000
466	A	564	ASN	0	-0.064	-0.038	37.961	0.004	0.004	0.000	0.000	0.000	0.000
467	A	565	SER	0	-0.017	0.004	37.560	0.001	0.001	0.000	0.000	0.000	0.000
468	A	566	ILE	0	-0.020	-0.018	40.128	0.001	0.001	0.000	0.000	0.000	0.000
469	A	567	VAL	0	0.013	0.005	38.464	-0.001	-0.001	0.000	0.000	0.000	0.000
470	A	568	ALA	0	0.024	0.020	39.244	0.000	0.000	0.000	0.000	0.000	0.000
471	A	569	GLU	-1	-0.858	-0.948	41.150	-0.011	-0.011	0.000	0.000	0.000	0.000
472	A	570	ASP	-1	-0.819	-0.886	40.399	-0.008	-0.008	0.000	0.000	0.000	0.000
473	A	571	VAL	0	0.059	0.030	35.644	0.002	0.002	0.000	0.000	0.000	0.000
474	A	572	TYR	0	-0.030	-0.043	37.975	0.002	0.002	0.000	0.000	0.000	0.000
475	A	573	MET	0	-0.025	-0.004	39.785	0.001	0.001	0.000	0.000	0.000	0.000
476	A	574	ARG	1	0.835	0.910	37.156	0.001	0.001	0.000	0.000	0.000	0.000
477	A	575	TRP	0	0.024	0.021	30.395	0.002	0.002	0.000	0.000	0.000	0.000
478	A	576	THR	0	-0.081	-0.053	36.624	0.002	0.002	0.000	0.000	0.000	0.000
479	A	577	GLN	0	-0.009	0.006	39.296	0.001	0.001	0.000	0.000	0.000	0.000
480	A	578	PHE	0	0.082	0.014	29.603	0.002	0.002	0.000	0.000	0.000	0.000
481	A	579	GLY	0	-0.035	-0.023	35.396	0.002	0.002	0.000	0.000	0.000	0.000
482	A	580	VAL	0	-0.028	0.000	36.389	0.001	0.001	0.000	0.000	0.000	0.000
483	A	581	PHE	0	0.007	0.024	36.167	0.001	0.001	0.000	0.000	0.000	0.000
484	A	582	THR	0	0.003	0.014	31.762	0.002	0.002	0.000	0.000	0.000	0.000
485	A	583	SER	0	0.041	0.035	32.477	-0.002	-0.002	0.000	0.000	0.000	0.000
486	A	584	HIS	1	0.839	0.915	33.947	-0.014	-0.014	0.000	0.000	0.000	0.000
487	A	585	ILE	0	0.021	0.049	34.684	0.000	0.000	0.000	0.000	0.000	0.000
488	A	586	ARG	1	0.881	0.929	33.266	0.011	0.011	0.000	0.000	0.000	0.000
489	A	587	TYR	0	-0.005	0.002	36.137	0.000	0.000	0.000	0.000	0.000	0.000
490	A	588	HIS	0	-0.014	-0.028	33.939	-0.002	-0.002	0.000	0.000	0.000	0.000
491	A	589	GLY	0	0.052	0.023	35.079	0.000	0.000	0.000	0.000	0.000	0.000
492	A	590	THR	0	-0.044	-0.037	34.272	0.001	0.001	0.000	0.000	0.000	0.000
493	A	591	ASN	0	0.003	0.004	37.035	0.001	0.001	0.000	0.000	0.000	0.000
494	A	592	LYS	1	0.972	0.986	40.367	0.017	0.017	0.000	0.000	0.000	0.000
495	A	593	ARG	1	0.873	0.927	36.007	0.017	0.017	0.000	0.000	0.000	0.000
496	A	594	GLU	-1	-0.725	-0.850	42.335	-0.012	-0.012	0.000	0.000	0.000	0.000
497	A	595	PRO	0	0.049	0.027	45.415	-0.001	-0.001	0.000	0.000	0.000	0.000
498	A	596	TRP	0	-0.002	-0.005	46.914	0.000	0.000	0.000	0.000	0.000	0.000
499	A	597	HIS	0	-0.116	-0.067	46.512	0.000	0.000	0.000	0.000	0.000	0.000
500	A	598	TYR	0	-0.025	-0.006	42.355	-0.001	-0.001	0.000	0.000	0.000	0.000
501	A	599	PRO	0	0.057	0.014	47.446	0.001	0.001	0.000	0.000	0.000	0.000
502	A	600	ALA	0	-0.006	0.006	49.742	0.000	0.000	0.000	0.000	0.000	0.000
503	A	601	ILE	0	0.024	0.008	44.963	0.001	0.001	0.000	0.000	0.000	0.000
504	A	602	ALA	0	0.028	0.024	48.203	0.001	0.001	0.000	0.000	0.000	0.000
505	A	603	PRO	0	-0.008	-0.006	49.242	0.001	0.001	0.000	0.000	0.000	0.000
506	A	604	LEU	0	0.015	0.014	47.908	0.001	0.001	0.000	0.000	0.000	0.000
507	A	605	VAL	0	0.051	0.022	44.380	0.001	0.001	0.000	0.000	0.000	0.000
508	A	606	LYS	1	0.791	0.903	46.526	0.003	0.003	0.000	0.000	0.000	0.000
509	A	607	LYS	1	0.954	0.979	49.037	-0.003	-0.003	0.000	0.000	0.000	0.000
510	A	608	TRP	0	-0.002	-0.016	40.984	0.001	0.001	0.000	0.000	0.000	0.000
511	A	609	TRP	0	-0.012	-0.021	42.996	0.001	0.001	0.000	0.000	0.000	0.000
512	A	610	LYS	1	0.843	0.896	46.104	-0.001	-0.001	0.000	0.000	0.000	0.000
513	A	611	LEU	0	-0.004	0.023	43.942	0.001	0.001	0.000	0.000	0.000	0.000
514	A	612	ARG	1	0.768	0.855	37.486	-0.010	-0.010	0.000	0.000	0.000	0.000
515	A	613	TYR	0	-0.053	-0.084	43.971	0.001	0.001	0.000	0.000	0.000	0.000
516	A	614	SER	0	-0.027	-0.007	46.688	0.001	0.001	0.000	0.000	0.000	0.000
517	A	615	LEU	0	0.034	0.004	41.745	0.001	0.001	0.000	0.000	0.000	0.000
518	A	616	ILE	0	-0.016	0.015	42.342	0.002	0.002	0.000	0.000	0.000	0.000
519	A	617	PRO	0	0.009	-0.003	43.075	0.001	0.001	0.000	0.000	0.000	0.000
520	A	618	TYR	0	-0.001	-0.009	37.585	0.001	0.001	0.000	0.000	0.000	0.000
521	A	619	ILE	0	0.005	0.006	37.682	0.002	0.002	0.000	0.000	0.000	0.000
522	A	620	ILE	0	0.009	0.017	38.602	0.002	0.002	0.000	0.000	0.000	0.000
523	A	621	GLU	-1	-0.837	-0.901	40.353	0.024	0.024	0.000	0.000	0.000	0.000
524	A	622	GLN	0	0.010	0.009	36.212	0.004	0.004	0.000	0.000	0.000	0.000
525	A	623	SER	0	-0.038	-0.042	35.651	0.003	0.003	0.000	0.000	0.000	0.000
526	A	624	LYS	1	0.810	0.883	36.180	-0.020	-0.020	0.000	0.000	0.000	0.000
527	A	625	LEU	0	0.013	0.017	36.456	0.001	0.001	0.000	0.000	0.000	0.000
528	A	626	ALA	0	-0.035	0.006	32.060	0.003	0.003	0.000	0.000	0.000	0.000
529	A	627	VAL	0	-0.058	-0.037	32.081	0.003	0.003	0.000	0.000	0.000	0.000
530	A	628	GLU	-1	-0.908	-0.937	33.192	0.036	0.036	0.000	0.000	0.000	0.000
531	A	629	SER	0	-0.074	-0.057	31.883	0.003	0.003	0.000	0.000	0.000	0.000
532	A	630	GLY	0	0.035	0.011	27.744	0.001	0.001	0.000	0.000	0.000	0.000
533	A	631	TRP	0	-0.020	-0.004	27.311	0.003	0.003	0.000	0.000	0.000	0.000
534	A	632	PRO	0	-0.008	0.019	26.228	-0.004	-0.004	0.000	0.000	0.000	0.000
535	A	633	LEU	0	-0.020	-0.017	28.938	-0.001	-0.001	0.000	0.000	0.000	0.000
536	A	634	LEU	0	-0.056	-0.011	26.831	-0.002	-0.002	0.000	0.000	0.000	0.000
537	A	635	GLN	0	0.000	-0.002	27.664	0.005	0.005	0.000	0.000	0.000	0.000
538	A	636	ALA	0	0.087	0.041	24.086	-0.004	-0.004	0.000	0.000	0.000	0.000
539	A	637	LEU	0	0.053	0.028	26.058	0.002	0.002	0.000	0.000	0.000	0.000
540	A	638	ILE	0	0.041	0.024	21.463	-0.002	-0.002	0.000	0.000	0.000	0.000
541	A	639	LEU	0	-0.056	-0.026	24.664	0.003	0.003	0.000	0.000	0.000	0.000
542	A	640	HIS	1	0.789	0.891	27.323	-0.049	-0.049	0.000	0.000	0.000	0.000
543	A	641	HIS	0	-0.005	-0.012	28.884	-0.005	-0.005	0.000	0.000	0.000	0.000
544	A	642	PRO	0	0.019	0.020	25.384	0.000	0.000	0.000	0.000	0.000	0.000
545	A	643	GLU	-1	-0.855	-0.929	25.174	0.092	0.092	0.000	0.000	0.000	0.000
546	A	644	ASP	-1	-0.802	-0.859	27.559	0.050	0.050	0.000	0.000	0.000	0.000
547	A	645	LYS	1	0.837	0.878	19.979	-0.106	-0.106	0.000	0.000	0.000	0.000
548	A	646	LEU	0	0.000	0.006	24.279	0.001	0.001	0.000	0.000	0.000	0.000
549	A	647	CYS	0	-0.045	-0.028	25.988	-0.004	-0.004	0.000	0.000	0.000	0.000
550	A	648	TRP	0	-0.036	-0.034	18.488	0.006	0.006	0.000	0.000	0.000	0.000
551	A	649	HIS	0	-0.110	-0.072	19.027	-0.004	-0.004	0.000	0.000	0.000	0.000
552	A	650	ILE	0	0.006	0.019	23.097	-0.008	-0.008	0.000	0.000	0.000	0.000
553	A	651	ASP	-1	-0.797	-0.918	22.614	0.039	0.039	0.000	0.000	0.000	0.000
554	A	652	ASP	-1	-0.867	-0.934	25.090	0.018	0.018	0.000	0.000	0.000	0.000
555	A	653	GLU	-1	-0.805	-0.908	28.518	0.020	0.020	0.000	0.000	0.000	0.000
556	A	654	TYR	0	-0.088	-0.067	28.616	0.003	0.003	0.000	0.000	0.000	0.000
557	A	655	TYR	0	0.050	0.021	30.280	-0.003	-0.003	0.000	0.000	0.000	0.000
558	A	656	PHE	0	-0.033	-0.008	31.622	0.001	0.001	0.000	0.000	0.000	0.000
559	A	657	GLY	0	0.061	0.029	33.502	-0.002	-0.002	0.000	0.000	0.000	0.000
560	A	658	ASN	0	-0.081	-0.070	34.320	0.004	0.004	0.000	0.000	0.000	0.000
561	A	659	ASP	-1	-0.840	-0.919	35.754	0.030	0.030	0.000	0.000	0.000	0.000
562	A	660	PHE	0	-0.028	-0.007	37.268	-0.002	-0.002	0.000	0.000	0.000	0.000
563	A	661	LEU	0	-0.011	0.007	33.210	0.003	0.003	0.000	0.000	0.000	0.000
564	A	662	VAL	0	-0.024	-0.021	34.055	-0.003	-0.003	0.000	0.000	0.000	0.000
565	A	663	ALA	0	0.036	0.023	33.235	0.002	0.002	0.000	0.000	0.000	0.000
566	A	664	PRO	0	0.018	-0.001	32.353	-0.002	-0.002	0.000	0.000	0.000	0.000
567	A	665	VAL	0	-0.004	0.004	34.401	0.000	0.000	0.000	0.000	0.000	0.000
568	A	666	MET	0	-0.058	-0.039	29.466	-0.001	-0.001	0.000	0.000	0.000	0.000
569	A	667	ASN	0	0.016	0.002	33.761	-0.003	-0.003	0.000	0.000	0.000	0.000
570	A	668	SER	0	0.041	0.009	36.473	0.000	0.000	0.000	0.000	0.000	0.000
571	A	669	GLU	-1	-0.949	-0.972	37.692	-0.010	-0.010	0.000	0.000	0.000	0.000
572	A	670	ASN	0	-0.073	-0.043	40.353	0.002	0.002	0.000	0.000	0.000	0.000
573	A	671	ARG	1	0.901	0.953	39.885	0.000	0.000	0.000	0.000	0.000	0.000
574	A	672	ARG	1	0.747	0.846	31.765	-0.016	-0.016	0.000	0.000	0.000	0.000
575	A	673	ASP	-1	-0.815	-0.894	34.583	0.010	0.010	0.000	0.000	0.000	0.000
576	A	674	ILE	0	-0.071	-0.022	34.849	0.000	0.000	0.000	0.000	0.000	0.000
577	A	675	TYR	0	-0.049	-0.070	30.944	-0.002	-0.002	0.000	0.000	0.000	0.000
578	A	676	LEU	0	0.017	0.021	33.773	0.001	0.001	0.000	0.000	0.000	0.000
579	A	677	PRO	0	0.052	0.038	32.087	0.001	0.001	0.000	0.000	0.000	0.000
580	A	678	GLU	-1	-0.885	-0.940	33.339	0.046	0.046	0.000	0.000	0.000	0.000
581	A	679	GLY	0	0.018	0.005	36.318	0.001	0.001	0.000	0.000	0.000	0.000
582	A	680	GLN	0	-0.053	-0.022	39.734	0.000	0.000	0.000	0.000	0.000	0.000
583	A	681	TRP	0	0.006	-0.010	35.919	0.000	0.000	0.000	0.000	0.000	0.000
584	A	682	VAL	0	-0.012	-0.005	42.474	-0.001	-0.001	0.000	0.000	0.000	0.000
585	A	683	ASN	0	0.018	0.016	43.579	0.001	0.001	0.000	0.000	0.000	0.000
586	A	684	PHE	0	0.000	-0.016	43.071	0.000	0.000	0.000	0.000	0.000	0.000
587	A	685	PHE	0	-0.008	-0.002	42.394	-0.001	-0.001	0.000	0.000	0.000	0.000
588	A	686	THR	0	-0.007	-0.007	47.272	0.000	0.000	0.000	0.000	0.000	0.000
589	A	687	GLY	0	-0.002	0.006	48.346	0.000	0.000	0.000	0.000	0.000	0.000
590	A	688	GLU	-1	-0.948	-0.981	46.041	0.013	0.013	0.000	0.000	0.000	0.000
591	A	689	ARG	1	0.818	0.862	46.473	-0.017	-0.017	0.000	0.000	0.000	0.000
592	A	690	LEU	0	-0.020	0.001	42.026	0.000	0.000	0.000	0.000	0.000	0.000
593	A	691	GLN	0	0.030	0.008	43.754	0.001	0.001	0.000	0.000	0.000	0.000
594	A	692	GLY	0	-0.001	-0.005	41.105	0.001	0.001	0.000	0.000	0.000	0.000
595	A	693	GLY	0	0.010	0.028	36.869	-0.001	-0.001	0.000	0.000	0.000	0.000
596	A	694	ARG	1	0.846	0.919	36.510	-0.019	-0.019	0.000	0.000	0.000	0.000
597	A	695	TRP	0	0.061	0.030	30.524	-0.001	-0.001	0.000	0.000	0.000	0.000
598	A	696	LEU	0	-0.043	-0.015	36.959	-0.001	-0.001	0.000	0.000	0.000	0.000
599	A	697	LYS	1	0.855	0.911	38.211	-0.008	-0.008	0.000	0.000	0.000	0.000
600	A	698	GLU	-1	-0.845	-0.918	38.657	0.005	0.005	0.000	0.000	0.000	0.000
601	A	699	VAL	0	0.035	0.034	40.128	-0.002	-0.002	0.000	0.000	0.000	0.000
602	A	700	TYR	0	-0.034	-0.017	41.091	-0.001	-0.001	0.000	0.000	0.000	0.000
603	A	701	VAL	0	0.017	0.000	40.578	0.001	0.001	0.000	0.000	0.000	0.000
604	A	702	PRO	0	0.003	0.009	43.688	-0.001	-0.001	0.000	0.000	0.000	0.000
605	A	703	LEU	0	0.041	0.031	43.309	0.000	0.000	0.000	0.000	0.000	0.000
606	A	704	GLU	-1	-0.898	-0.976	44.627	0.001	0.001	0.000	0.000	0.000	0.000
607	A	705	GLU	-1	-0.966	-0.973	44.035	0.008	0.008	0.000	0.000	0.000	0.000
608	A	706	MET	0	-0.009	0.014	37.448	-0.001	-0.001	0.000	0.000	0.000	0.000
609	A	707	PRO	0	0.010	0.003	37.690	0.001	0.001	0.000	0.000	0.000	0.000
610	A	708	VAL	0	0.002	0.016	38.035	0.001	0.001	0.000	0.000	0.000	0.000
611	A	709	TYR	0	0.005	0.004	37.838	-0.002	-0.002	0.000	0.000	0.000	0.000
612	A	710	VAL	0	0.030	0.020	39.628	0.001	0.001	0.000	0.000	0.000	0.000
613	A	711	ARG	1	0.857	0.924	35.342	-0.036	-0.036	0.000	0.000	0.000	0.000
614	A	712	GLU	-1	-0.798	-0.863	41.796	0.019	0.019	0.000	0.000	0.000	0.000
615	A	713	ASN	0	-0.108	-0.053	45.059	0.000	0.000	0.000	0.000	0.000	0.000
616	A	714	ALA	0	0.039	0.023	43.341	-0.001	-0.001	0.000	0.000	0.000	0.000
617	A	715	VAL	0	0.017	-0.003	44.557	-0.001	-0.001	0.000	0.000	0.000	0.000
618	A	716	ILE	0	-0.013	0.004	42.340	0.001	0.001	0.000	0.000	0.000	0.000
619	A	717	PRO	0	-0.031	-0.013	44.358	-0.001	-0.001	0.000	0.000	0.000	0.000
620	A	718	ILE	0	0.021	0.005	46.073	0.000	0.000	0.000	0.000	0.000	0.000
621	A	719	TYR	0	-0.025	-0.014	48.620	0.000	0.000	0.000	0.000	0.000	0.000
622	A	720	PRO	0	-0.071	-0.045	50.733	-0.001	-0.001	0.000	0.000	0.000	0.000
623	A	721	GLU	-1	-0.882	-0.920	53.519	0.005	0.005	0.000	0.000	0.000	0.000
624	A	722	GLU	-1	-0.852	-0.909	53.370	0.003	0.003	0.000	0.000	0.000	0.000
625	A	723	VAL	0	-0.027	-0.013	50.512	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:LEU)