FMO DATABASE

FMODB ID: RYY48

Calculation Name: 4WO8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4WO8

Chain ID: A

ChEMBL ID:

UniProt ID: P16641

Base Structure: X-ray

Registration Date: 2023-09-27

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	706
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-16382921.114828
FMO2-HF: Nuclear repulsion	16103512.763169
FMO2-HF: Total energy	-279408.351659
FMO2-MP2: Total energy	-280219.22689

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:1:MET)

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

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.
-13.108	-8.763	18.991	-4.031	-19.303	-0.046

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.026 / q_NPA : 0.008

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	3	VAL	0	-0.013	-0.002	2.264	-3.975	-1.523	1.877	-1.435	-2.895	-0.004
4	A	4	GLU	-1	-0.779	-0.867	4.750	-0.283	-0.155	-0.001	-0.018	-0.109	0.000
5	A	5	SER	0	0.003	-0.021	7.862	-0.046	-0.046	0.000	0.000	0.000	0.000
6	A	6	LEU	0	0.043	0.011	10.224	-0.047	-0.047	0.000	0.000	0.000	0.000
7	A	7	GLN	0	0.021	0.014	11.096	0.045	0.045	0.000	0.000	0.000	0.000
8	A	8	ASN	0	-0.021	0.004	10.904	0.094	0.094	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.008	0.007	6.307	0.055	0.055	0.000	0.000	0.000	0.000
10	A	10	GLN	0	-0.015	-0.008	10.489	0.038	0.038	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.028	0.013	13.787	0.034	0.034	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.824	0.895	10.030	0.915	0.915	0.000	0.000	0.000	0.000
13	A	13	ILE	0	-0.021	-0.006	10.065	0.045	0.045	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.804	0.866	14.104	0.281	0.281	0.000	0.000	0.000	0.000
15	A	15	ASN	0	0.010	-0.008	17.468	0.036	0.036	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.762	-0.838	15.650	-0.357	-0.357	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.919	-0.968	17.919	-0.180	-0.180	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.827	0.879	15.300	0.391	0.391	0.000	0.000	0.000	0.000
19	A	19	ASN	0	-0.029	0.016	13.147	0.055	0.055	0.000	0.000	0.000	0.000
20	A	20	HIS	0	0.003	-0.004	17.027	0.021	0.021	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.054	-0.029	14.256	0.021	0.021	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.004	-0.019	16.255	0.005	0.005	0.000	0.000	0.000	0.000
23	A	23	THR	0	-0.013	-0.030	11.226	0.043	0.043	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.839	0.931	14.381	0.274	0.274	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.780	0.892	16.598	0.106	0.106	0.000	0.000	0.000	0.000
26	A	26	TYR	0	0.004	-0.030	17.831	0.013	0.013	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.025	0.001	12.267	0.011	0.011	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.011	-0.043	16.402	-0.023	-0.023	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.741	-0.854	18.247	-0.219	-0.219	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.856	-0.895	20.121	-0.128	-0.128	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.016	0.002	15.658	0.005	0.005	0.000	0.000	0.000	0.000
32	A	32	VAL	0	-0.007	-0.013	14.682	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.935	0.963	16.520	0.105	0.105	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.806	0.898	19.230	0.070	0.070	0.000	0.000	0.000	0.000
35	A	35	TYR	0	0.005	-0.011	14.457	0.015	0.015	0.000	0.000	0.000	0.000
36	A	36	GLN	0	-0.063	-0.017	13.626	-0.044	-0.044	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.012	0.006	13.389	-0.034	-0.034	0.000	0.000	0.000	0.000
38	A	38	THR	0	-0.008	0.006	14.220	0.007	0.007	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.867	0.930	9.405	0.186	0.186	0.000	0.000	0.000	0.000
40	A	40	THR	0	-0.020	-0.032	10.199	0.006	0.006	0.000	0.000	0.000	0.000
41	A	41	SER	0	0.004	0.001	12.287	-0.011	-0.011	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.019	-0.008	9.833	0.025	0.025	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.006	0.009	8.327	-0.056	-0.056	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.013	0.005	6.448	-0.149	-0.149	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.001	-0.033	6.175	0.034	0.034	0.000	0.000	0.000	0.000
46	A	46	LEU	0	0.080	0.034	7.932	0.210	0.210	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.029	0.008	7.302	0.048	0.048	0.000	0.000	0.000	0.000
48	A	48	GLN	0	0.030	0.004	2.543	-0.741	1.343	0.531	-0.735	-1.880	-0.001
49	A	49	CYS	0	-0.093	-0.005	4.494	0.240	0.511	0.001	-0.021	-0.251	0.000
50	A	50	VAL	0	0.027	0.006	7.157	-0.126	-0.126	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.014	-0.020	2.895	-0.586	0.264	0.519	-0.365	-1.003	-0.002
52	A	52	THR	0	0.009	-0.009	4.771	-0.028	0.066	-0.001	-0.008	-0.085	0.000
53	A	53	ASN	0	0.013	-0.007	5.923	0.211	0.211	0.000	0.000	0.000	0.000
54	A	54	ALA	0	-0.034	-0.018	8.293	0.135	0.135	0.000	0.000	0.000	0.000
55	A	55	TYR	0	-0.007	0.011	6.079	0.234	0.234	0.000	0.000	0.000	0.000
56	A	56	ASN	0	-0.056	-0.011	7.852	0.277	0.277	0.000	0.000	0.000	0.000
57	A	57	PRO	0	0.009	0.006	11.163	0.044	0.044	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.026	0.012	14.254	0.039	0.039	0.000	0.000	0.000	0.000
59	A	59	ALA	0	-0.032	-0.012	11.077	0.050	0.050	0.000	0.000	0.000	0.000
60	A	60	LEU	0	0.008	-0.004	13.008	-0.016	-0.016	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.007	-0.002	13.195	0.012	0.012	0.000	0.000	0.000	0.000
62	A	62	PRO	0	0.014	0.041	9.438	-0.067	-0.067	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.797	0.889	6.641	-0.041	-0.041	0.000	0.000	0.000	0.000
64	A	64	SER	0	0.004	-0.021	8.523	-0.087	-0.087	0.000	0.000	0.000	0.000
65	A	65	CYS	0	-0.048	-0.009	5.991	0.265	0.265	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.721	-0.822	6.936	0.050	0.050	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.055	0.025	9.890	-0.025	-0.025	0.000	0.000	0.000	0.000
68	A	68	ASN	0	0.004	-0.014	13.043	-0.039	-0.039	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.004	0.003	10.742	-0.042	-0.042	0.000	0.000	0.000	0.000
70	A	70	TYR	0	-0.018	-0.032	12.754	-0.061	-0.061	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.802	-0.880	16.112	0.010	0.010	0.000	0.000	0.000	0.000
72	A	72	THR	0	-0.034	-0.015	13.677	-0.017	-0.017	0.000	0.000	0.000	0.000
73	A	73	PHE	0	-0.036	-0.041	10.507	-0.029	-0.029	0.000	0.000	0.000	0.000
74	A	74	ARG	1	0.820	0.894	15.755	-0.018	-0.018	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.807	-0.884	18.965	-0.058	-0.058	0.000	0.000	0.000	0.000
76	A	76	PHE	0	-0.017	0.004	12.523	-0.011	-0.011	0.000	0.000	0.000	0.000
77	A	77	PHE	0	0.014	-0.006	11.261	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.750	-0.855	17.031	0.007	0.007	0.000	0.000	0.000	0.000
79	A	79	ALA	0	0.025	0.023	20.169	0.002	0.002	0.000	0.000	0.000	0.000
80	A	80	VAL	0	0.002	-0.001	15.171	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	81	ILE	0	-0.036	-0.021	17.327	0.004	0.004	0.000	0.000	0.000	0.000
82	A	82	ALA	0	0.006	-0.005	19.919	0.003	0.003	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.803	-0.862	21.170	-0.081	-0.081	0.000	0.000	0.000	0.000
84	A	84	TYR	0	-0.006	-0.006	18.891	0.001	0.001	0.000	0.000	0.000	0.000
85	A	85	HIS	0	-0.079	-0.055	19.424	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.848	0.931	23.775	0.041	0.041	0.000	0.000	0.000	0.000
87	A	87	VAL	0	0.003	0.008	25.078	0.003	0.003	0.000	0.000	0.000	0.000
88	A	88	PRO	0	-0.022	-0.021	27.631	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.812	-0.883	30.567	-0.024	-0.024	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.018	0.009	26.925	0.001	0.001	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.778	0.884	27.403	0.020	0.020	0.000	0.000	0.000	0.000
92	A	92	ILE	0	-0.035	-0.012	22.655	0.003	0.003	0.000	0.000	0.000	0.000
93	A	93	GLN	0	-0.004	0.003	26.545	0.000	0.000	0.000	0.000	0.000	0.000
94	A	94	HIS	0	0.000	0.010	26.071	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	95	PRO	0	0.003	0.021	28.214	0.001	0.001	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.862	0.892	29.569	-0.039	-0.039	0.000	0.000	0.000	0.000
97	A	97	SER	0	-0.044	-0.028	28.434	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	98	ASN	0	0.026	-0.007	30.236	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	99	PHE	0	0.043	0.021	28.366	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.058	0.045	34.125	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	101	ASP	-1	-0.769	-0.855	37.904	0.029	0.029	0.000	0.000	0.000	0.000
102	A	102	LEU	0	0.004	0.008	35.348	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.878	0.940	39.722	-0.029	-0.029	0.000	0.000	0.000	0.000
104	A	104	SER	0	-0.041	-0.057	43.462	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.036	0.002	37.391	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	106	SER	0	-0.012	-0.023	41.809	0.001	0.001	0.000	0.000	0.000	0.000
107	A	107	PHE	0	0.027	0.019	37.057	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	108	THR	0	0.021	-0.008	41.197	0.001	0.001	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.788	-0.893	40.887	0.011	0.011	0.000	0.000	0.000	0.000
110	A	110	LEU	0	0.032	0.011	36.254	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	111	ASN	0	-0.013	-0.009	40.276	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	112	THR	0	-0.031	-0.024	42.348	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	113	TYR	0	-0.021	0.005	41.525	0.000	0.000	0.000	0.000	0.000	0.000
114	A	114	GLY	0	0.062	0.023	43.207	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	115	ASN	0	-0.061	-0.026	43.228	0.000	0.000	0.000	0.000	0.000	0.000
116	A	116	LEU	0	0.075	0.054	39.686	0.000	0.000	0.000	0.000	0.000	0.000
117	A	117	VAL	0	-0.012	0.009	35.524	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	118	VAL	0	-0.053	-0.024	34.829	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	SER	0	0.011	-0.009	31.823	0.003	0.003	0.000	0.000	0.000	0.000
120	A	120	THR	0	0.005	0.004	32.745	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	121	ARG	1	0.938	0.970	22.535	-0.044	-0.044	0.000	0.000	0.000	0.000
122	A	122	VAL	0	0.003	0.014	28.027	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	123	ARG	1	0.864	0.925	19.203	-0.082	-0.082	0.000	0.000	0.000	0.000
124	A	124	LEU	0	0.039	0.027	23.519	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	125	GLY	0	0.019	-0.006	19.535	0.008	0.008	0.000	0.000	0.000	0.000
126	A	126	ARG	1	0.837	0.927	19.380	-0.111	-0.111	0.000	0.000	0.000	0.000
127	A	127	THR	0	0.006	-0.011	15.171	0.037	0.037	0.000	0.000	0.000	0.000
128	A	128	VAL	0	-0.008	-0.015	16.879	-0.030	-0.030	0.000	0.000	0.000	0.000
129	A	129	GLU	-1	-0.836	-0.912	17.018	0.117	0.117	0.000	0.000	0.000	0.000
130	A	130	GLY	0	0.009	-0.001	16.728	0.001	0.001	0.000	0.000	0.000	0.000
131	A	131	PHE	0	-0.008	0.009	13.069	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	132	GLY	0	0.066	0.032	9.208	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	133	PHE	0	-0.001	0.013	8.263	0.004	0.004	0.000	0.000	0.000	0.000
134	A	134	GLY	0	0.031	0.015	6.020	-0.287	-0.287	0.000	0.000	0.000	0.000
135	A	135	PRO	0	-0.013	-0.034	2.137	-1.755	-1.928	6.359	-2.271	-3.916	0.001
136	A	136	THR	0	-0.044	-0.040	2.590	-5.690	-5.355	1.309	0.357	-2.001	-0.020
137	A	137	LEU	0	-0.049	0.004	5.000	0.197	0.207	-0.001	-0.006	-0.002	0.000
138	A	138	THR	0	0.063	0.045	5.614	-0.185	-0.185	0.000	0.000	0.000	0.000
139	A	139	LYS	1	0.879	0.918	7.633	-0.484	-0.484	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.867	-0.939	9.871	0.405	0.405	0.000	0.000	0.000	0.000
141	A	141	THR	0	0.047	0.014	10.073	-0.039	-0.039	0.000	0.000	0.000	0.000
142	A	142	ARG	1	0.821	0.915	5.839	-0.415	-0.415	0.000	0.000	0.000	0.000
143	A	143	ILE	0	0.039	0.015	11.840	-0.013	-0.013	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.924	-0.952	15.006	0.196	0.196	0.000	0.000	0.000	0.000
145	A	145	LEU	0	-0.042	-0.013	13.310	-0.020	-0.020	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.819	-0.892	15.903	0.199	0.199	0.000	0.000	0.000	0.000
147	A	147	ASN	0	-0.019	-0.002	17.626	-0.030	-0.030	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.928	0.987	19.461	-0.162	-0.162	0.000	0.000	0.000	0.000
149	A	149	ILE	0	0.002	-0.006	17.471	-0.014	-0.014	0.000	0.000	0.000	0.000
150	A	150	SER	0	-0.008	-0.024	21.527	-0.016	-0.016	0.000	0.000	0.000	0.000
151	A	151	THR	0	-0.005	-0.011	23.462	-0.013	-0.013	0.000	0.000	0.000	0.000
152	A	152	ALA	0	-0.012	-0.003	24.845	-0.009	-0.009	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.032	-0.026	23.217	-0.007	-0.007	0.000	0.000	0.000	0.000
154	A	154	HIS	0	-0.034	-0.010	27.164	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	155	ASN	0	-0.081	-0.050	29.329	-0.009	-0.009	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.044	0.000	28.446	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	157	SER	0	0.027	0.013	32.338	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.024	0.007	35.293	0.001	0.001	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.874	-0.928	36.350	0.041	0.041	0.000	0.000	0.000	0.000
160	A	160	TYR	0	-0.060	-0.053	31.404	0.000	0.000	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.769	-0.861	32.016	0.057	0.057	0.000	0.000	0.000	0.000
162	A	162	GLY	0	0.001	-0.015	31.557	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	163	THR	0	-0.037	0.006	28.976	0.000	0.000	0.000	0.000	0.000	0.000
164	A	164	TYR	0	-0.029	-0.055	19.916	0.000	0.000	0.000	0.000	0.000	0.000
165	A	165	TYR	0	0.011	-0.006	24.453	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	166	PRO	0	0.050	0.036	20.586	0.007	0.007	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.005	-0.013	16.867	-0.012	-0.012	0.000	0.000	0.000	0.000
168	A	168	THR	0	-0.052	-0.033	17.070	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	169	GLY	0	0.036	0.013	19.486	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	170	MET	0	-0.063	-0.005	22.563	-0.014	-0.014	0.000	0.000	0.000	0.000
171	A	171	SER	0	0.018	-0.009	24.324	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.812	-0.904	24.927	0.038	0.038	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.903	-0.947	26.767	0.033	0.033	0.000	0.000	0.000	0.000
174	A	174	ASP	-1	-0.836	-0.899	27.423	0.059	0.059	0.000	0.000	0.000	0.000
175	A	175	ARG	1	0.842	0.891	21.037	-0.056	-0.056	0.000	0.000	0.000	0.000
176	A	176	ILE	0	-0.005	-0.003	25.100	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	177	LYS	1	0.893	0.950	27.141	-0.055	-0.055	0.000	0.000	0.000	0.000
178	A	178	LEU	0	0.008	-0.006	25.782	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	179	VAL	0	-0.036	-0.015	22.366	0.001	0.001	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.009	-0.003	25.084	-0.008	-0.008	0.000	0.000	0.000	0.000
181	A	181	ASP	-1	-0.843	-0.911	28.467	0.034	0.034	0.000	0.000	0.000	0.000
182	A	182	HIS	0	-0.101	-0.039	25.319	0.002	0.002	0.000	0.000	0.000	0.000
183	A	183	PHE	0	0.013	-0.008	24.966	0.004	0.004	0.000	0.000	0.000	0.000
184	A	184	LEU	0	-0.002	0.012	20.616	0.014	0.014	0.000	0.000	0.000	0.000
185	A	185	PHE	0	0.018	0.021	15.108	-0.015	-0.015	0.000	0.000	0.000	0.000
186	A	186	ARG	1	0.872	0.906	16.553	0.004	0.004	0.000	0.000	0.000	0.000
187	A	187	ASN	0	0.033	0.012	12.038	0.023	0.023	0.000	0.000	0.000	0.000
188	A	188	ASP	-1	-0.792	-0.891	12.650	-0.068	-0.068	0.000	0.000	0.000	0.000
189	A	189	ASP	-1	-0.767	-0.874	10.959	-0.254	-0.254	0.000	0.000	0.000	0.000
190	A	190	ASN	0	-0.019	-0.031	9.081	0.052	0.052	0.000	0.000	0.000	0.000
191	A	191	VAL	0	-0.030	-0.011	7.708	-0.216	-0.216	0.000	0.000	0.000	0.000
192	A	192	LEU	0	-0.001	0.014	6.609	-0.191	-0.191	0.000	0.000	0.000	0.000
193	A	193	ARG	1	0.791	0.891	5.846	0.723	0.723	0.000	0.000	0.000	0.000
194	A	194	ASP	-1	-0.821	-0.891	3.746	-1.931	-1.502	0.009	-0.127	-0.310	0.000
195	A	195	ALA	0	-0.027	-0.017	2.538	-4.272	-3.190	1.767	-1.133	-1.716	-0.015
196	A	196	GLY	0	0.058	0.006	2.979	3.541	3.531	3.847	-1.472	-2.365	-0.002
197	A	197	GLY	0	0.002	0.000	3.605	1.539	-1.981	0.080	3.837	-0.396	-0.001
198	A	198	TYR	0	-0.002	0.009	7.025	-0.252	-0.252	0.000	0.000	0.000	0.000
199	A	199	ILE	0	0.021	0.020	2.402	-1.141	-0.828	2.695	-0.634	-2.374	-0.002
200	A	200	ASP	-1	-0.759	-0.855	6.528	0.495	0.495	0.000	0.000	0.000	0.000
201	A	201	TRP	0	0.023	0.051	9.291	-0.043	-0.043	0.000	0.000	0.000	0.000
202	A	202	PRO	0	-0.010	-0.009	12.083	-0.011	-0.011	0.000	0.000	0.000	0.000
203	A	203	THR	0	-0.051	-0.047	12.178	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	204	GLY	0	0.061	0.018	12.822	0.041	0.041	0.000	0.000	0.000	0.000
205	A	205	ARG	1	0.771	0.871	8.494	-0.553	-0.553	0.000	0.000	0.000	0.000
206	A	206	GLY	0	0.062	0.029	15.850	-0.019	-0.019	0.000	0.000	0.000	0.000
207	A	207	ILE	0	-0.065	-0.020	19.437	0.009	0.009	0.000	0.000	0.000	0.000
208	A	208	PHE	0	0.015	0.008	22.267	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	209	ILE	0	-0.013	-0.005	25.514	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	210	ASN	0	0.012	-0.004	28.804	0.000	0.000	0.000	0.000	0.000	0.000
211	A	211	LYS	1	0.859	0.906	32.220	-0.051	-0.051	0.000	0.000	0.000	0.000
212	A	212	GLN	0	-0.075	-0.032	35.410	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	213	LYS	1	0.794	0.895	32.308	-0.042	-0.042	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.003	0.007	32.471	0.001	0.001	0.000	0.000	0.000	0.000
215	A	215	PHE	0	0.008	-0.009	27.843	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	216	LEU	0	-0.025	0.006	24.321	0.000	0.000	0.000	0.000	0.000	0.000
217	A	217	VAL	0	-0.020	-0.011	21.995	0.002	0.002	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.070	-0.039	18.308	0.001	0.001	0.000	0.000	0.000	0.000
219	A	219	ILE	0	0.011	0.008	16.531	0.005	0.005	0.000	0.000	0.000	0.000
220	A	220	ASN	0	-0.013	-0.036	12.034	0.025	0.025	0.000	0.000	0.000	0.000
221	A	221	GLU	-1	-0.837	-0.896	12.507	0.247	0.247	0.000	0.000	0.000	0.000
222	A	222	GLU	-1	-0.749	-0.861	10.540	0.211	0.211	0.000	0.000	0.000	0.000
223	A	223	ASP	-1	-0.841	-0.908	11.410	0.341	0.341	0.000	0.000	0.000	0.000
224	A	224	HIS	0	-0.008	-0.010	11.937	-0.033	-0.033	0.000	0.000	0.000	0.000
225	A	225	ILE	0	0.038	0.028	15.188	-0.015	-0.015	0.000	0.000	0.000	0.000
226	A	226	ARG	1	0.665	0.796	14.471	-0.191	-0.191	0.000	0.000	0.000	0.000
227	A	227	VAL	0	0.025	0.027	19.858	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	228	ILE	0	-0.026	-0.029	21.749	-0.009	-0.009	0.000	0.000	0.000	0.000
229	A	229	SER	0	0.021	0.019	25.780	0.000	0.000	0.000	0.000	0.000	0.000
230	A	230	MET	0	-0.039	-0.039	26.731	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	231	GLN	0	0.078	0.052	31.258	0.004	0.004	0.000	0.000	0.000	0.000
232	A	232	LYS	1	0.924	0.955	32.962	-0.015	-0.015	0.000	0.000	0.000	0.000
233	A	233	GLY	0	0.038	0.029	36.657	0.001	0.001	0.000	0.000	0.000	0.000
234	A	234	GLY	0	0.029	0.023	36.897	0.001	0.001	0.000	0.000	0.000	0.000
235	A	235	GLY	0	0.069	0.048	38.351	0.000	0.000	0.000	0.000	0.000	0.000
236	A	236	LEU	0	-0.033	-0.037	33.282	0.003	0.003	0.000	0.000	0.000	0.000
237	A	237	THR	0	0.030	0.009	35.727	0.003	0.003	0.000	0.000	0.000	0.000
238	A	238	ALA	0	0.017	0.015	37.671	0.002	0.002	0.000	0.000	0.000	0.000
239	A	239	VAL	0	-0.038	-0.004	31.607	0.003	0.003	0.000	0.000	0.000	0.000
240	A	240	TYR	0	0.017	-0.015	31.739	0.006	0.006	0.000	0.000	0.000	0.000
241	A	241	LYS	1	0.856	0.934	33.166	-0.023	-0.023	0.000	0.000	0.000	0.000
242	A	242	ARG	1	0.862	0.949	32.809	-0.037	-0.037	0.000	0.000	0.000	0.000
243	A	243	LEU	0	-0.003	-0.003	26.745	0.004	0.004	0.000	0.000	0.000	0.000
244	A	244	ALA	0	-0.019	-0.007	30.107	0.006	0.006	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.831	-0.940	31.978	0.048	0.048	0.000	0.000	0.000	0.000
246	A	246	ALA	0	0.022	0.031	29.607	0.003	0.003	0.000	0.000	0.000	0.000
247	A	247	ILE	0	-0.032	-0.018	24.541	0.007	0.007	0.000	0.000	0.000	0.000
248	A	248	GLN	0	-0.023	0.019	28.657	0.004	0.004	0.000	0.000	0.000	0.000
249	A	249	GLU	-1	-0.861	-0.944	31.678	0.060	0.060	0.000	0.000	0.000	0.000
250	A	250	LEU	0	0.028	0.006	24.960	0.004	0.004	0.000	0.000	0.000	0.000
251	A	251	SER	0	-0.047	-0.050	26.889	0.007	0.007	0.000	0.000	0.000	0.000
252	A	252	LYS	1	0.815	0.918	27.924	-0.059	-0.059	0.000	0.000	0.000	0.000
253	A	253	SER	0	-0.021	0.004	27.281	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	254	LEU	0	-0.079	-0.039	21.928	0.009	0.009	0.000	0.000	0.000	0.000
255	A	255	LYS	1	0.842	0.917	23.183	-0.098	-0.098	0.000	0.000	0.000	0.000
256	A	256	PHE	0	0.023	-0.003	21.336	0.014	0.014	0.000	0.000	0.000	0.000
257	A	257	ALA	0	0.006	0.005	18.677	-0.012	-0.012	0.000	0.000	0.000	0.000
258	A	258	PHE	0	0.006	0.000	20.644	0.004	0.004	0.000	0.000	0.000	0.000
259	A	259	ASN	0	0.023	0.003	21.213	-0.009	-0.009	0.000	0.000	0.000	0.000
260	A	260	ASP	-1	-0.785	-0.875	24.787	0.043	0.043	0.000	0.000	0.000	0.000
261	A	261	ARG	1	0.776	0.874	20.194	-0.035	-0.035	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.005	-0.020	19.067	-0.006	-0.006	0.000	0.000	0.000	0.000
263	A	263	GLY	0	0.036	0.015	22.192	0.005	0.005	0.000	0.000	0.000	0.000
264	A	264	PHE	0	-0.068	-0.039	21.314	0.005	0.005	0.000	0.000	0.000	0.000
265	A	265	ILE	0	-0.003	0.003	15.503	0.000	0.000	0.000	0.000	0.000	0.000
266	A	266	THR	0	0.006	0.018	15.672	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	267	PHE	0	0.048	0.036	6.132	-0.108	-0.108	0.000	0.000	0.000	0.000
268	A	268	CYS	0	-0.035	-0.018	10.798	0.005	0.005	0.000	0.000	0.000	0.000
269	A	269	PRO	0	0.089	0.032	12.126	-0.016	-0.016	0.000	0.000	0.000	0.000
270	A	270	SER	0	0.013	0.019	15.334	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	271	ASN	0	-0.045	-0.017	15.462	-0.032	-0.032	0.000	0.000	0.000	0.000
272	A	272	LEU	0	0.046	0.041	16.955	0.003	0.003	0.000	0.000	0.000	0.000
273	A	273	GLY	0	0.046	0.020	19.726	-0.015	-0.015	0.000	0.000	0.000	0.000
274	A	274	THR	0	-0.052	-0.026	23.463	0.008	0.008	0.000	0.000	0.000	0.000
275	A	275	THR	0	-0.075	-0.026	20.576	0.010	0.010	0.000	0.000	0.000	0.000
276	A	276	LEU	0	0.009	0.000	22.323	0.001	0.001	0.000	0.000	0.000	0.000
277	A	277	ARG	1	0.794	0.874	22.429	-0.024	-0.024	0.000	0.000	0.000	0.000
278	A	278	ALA	0	0.047	0.027	25.201	0.004	0.004	0.000	0.000	0.000	0.000
279	A	279	SER	0	-0.069	-0.070	27.343	-0.004	-0.004	0.000	0.000	0.000	0.000
280	A	280	VAL	0	0.033	0.010	29.420	0.003	0.003	0.000	0.000	0.000	0.000
281	A	281	HIS	0	-0.022	0.009	27.926	0.000	0.000	0.000	0.000	0.000	0.000
282	A	282	ALA	0	0.025	-0.012	32.110	0.002	0.002	0.000	0.000	0.000	0.000
283	A	283	LYS	1	0.836	0.913	34.964	0.000	0.000	0.000	0.000	0.000	0.000
284	A	284	ILE	0	0.004	0.001	34.061	0.001	0.001	0.000	0.000	0.000	0.000
285	A	285	PRO	0	0.042	0.009	37.679	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	286	MET	0	-0.023	0.015	39.041	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.024	0.009	36.893	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	288	ALA	0	-0.041	-0.029	34.939	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	289	SER	0	-0.087	-0.046	35.945	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	290	LEU	0	-0.010	0.004	38.701	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	291	PRO	0	-0.006	-0.019	37.529	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	292	ASN	0	-0.034	-0.006	36.292	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	293	PHE	0	0.054	0.037	32.163	0.001	0.001	0.000	0.000	0.000	0.000
294	A	294	LYS	1	0.959	0.983	27.802	0.055	0.055	0.000	0.000	0.000	0.000
295	A	295	GLU	-1	-0.737	-0.872	32.375	-0.040	-0.040	0.000	0.000	0.000	0.000
296	A	296	ILE	0	-0.036	-0.004	34.314	0.003	0.003	0.000	0.000	0.000	0.000
297	A	297	CYS	0	-0.033	0.002	32.037	0.003	0.003	0.000	0.000	0.000	0.000
298	A	298	GLU	-1	-0.777	-0.884	29.268	-0.026	-0.026	0.000	0.000	0.000	0.000
299	A	299	LYS	1	0.886	0.954	32.415	0.030	0.030	0.000	0.000	0.000	0.000
300	A	300	HIS	0	-0.047	-0.018	35.724	0.003	0.003	0.000	0.000	0.000	0.000
301	A	301	GLY	0	0.017	0.010	32.694	0.003	0.003	0.000	0.000	0.000	0.000
302	A	302	ILE	0	-0.066	-0.033	30.629	0.003	0.003	0.000	0.000	0.000	0.000
303	A	303	GLN	0	-0.045	-0.023	24.378	-0.006	-0.006	0.000	0.000	0.000	0.000
304	A	304	PRO	0	-0.004	-0.008	27.630	0.004	0.004	0.000	0.000	0.000	0.000
305	A	305	ARG	1	0.839	0.898	22.094	0.010	0.010	0.000	0.000	0.000	0.000
306	A	306	GLY	0	0.050	0.026	26.767	0.005	0.005	0.000	0.000	0.000	0.000
307	A	307	THR	0	-0.044	-0.022	26.632	0.000	0.000	0.000	0.000	0.000	0.000
308	A	308	HIS	0	0.052	0.024	27.560	0.006	0.006	0.000	0.000	0.000	0.000
309	A	309	GLY	0	0.016	0.013	26.981	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	310	GLU	-1	-0.858	-0.943	26.880	-0.010	-0.010	0.000	0.000	0.000	0.000
311	A	311	HIS	1	0.782	0.878	29.133	0.022	0.022	0.000	0.000	0.000	0.000
312	A	312	THR	0	0.055	0.028	32.877	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	313	GLU	-1	-0.867	-0.937	35.000	-0.039	-0.039	0.000	0.000	0.000	0.000
314	A	314	SER	0	-0.025	-0.011	36.494	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	315	VAL	0	-0.074	-0.021	36.143	0.002	0.002	0.000	0.000	0.000	0.000
316	A	316	GLY	0	0.070	0.036	35.066	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	317	GLY	0	-0.021	-0.029	35.349	0.003	0.003	0.000	0.000	0.000	0.000
318	A	318	ILE	0	0.002	0.007	32.334	0.002	0.002	0.000	0.000	0.000	0.000
319	A	319	TYR	0	-0.027	-0.003	30.180	-0.006	-0.006	0.000	0.000	0.000	0.000
320	A	320	ASP	-1	-0.772	-0.836	26.230	0.003	0.003	0.000	0.000	0.000	0.000
321	A	321	LEU	0	-0.006	0.000	29.163	-0.005	-0.005	0.000	0.000	0.000	0.000
322	A	322	SER	0	-0.002	-0.002	26.593	0.005	0.005	0.000	0.000	0.000	0.000
323	A	323	ASN	0	0.070	0.040	26.903	-0.005	-0.005	0.000	0.000	0.000	0.000
324	A	324	LYS	1	0.795	0.904	26.468	0.018	0.018	0.000	0.000	0.000	0.000
325	A	325	ARG	1	0.913	0.967	25.393	0.002	0.002	0.000	0.000	0.000	0.000
326	A	326	ARG	1	0.801	0.900	21.721	-0.022	-0.022	0.000	0.000	0.000	0.000
327	A	327	LEU	0	0.080	0.053	22.253	0.007	0.007	0.000	0.000	0.000	0.000
328	A	328	GLY	0	0.006	0.012	25.036	-0.006	-0.006	0.000	0.000	0.000	0.000
329	A	329	LEU	0	-0.089	-0.043	28.226	-0.004	-0.004	0.000	0.000	0.000	0.000
330	A	330	THR	0	0.000	-0.036	29.202	0.006	0.006	0.000	0.000	0.000	0.000
331	A	331	GLU	-1	-0.738	-0.885	27.881	0.054	0.054	0.000	0.000	0.000	0.000
332	A	332	LEU	0	0.038	0.017	30.467	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	333	ASP	-1	-0.802	-0.854	32.529	0.017	0.017	0.000	0.000	0.000	0.000
334	A	334	ALA	0	-0.024	-0.006	28.682	-0.004	-0.004	0.000	0.000	0.000	0.000
335	A	335	VAL	0	-0.008	-0.011	30.729	-0.003	-0.003	0.000	0.000	0.000	0.000
336	A	336	THR	0	0.002	0.000	32.677	-0.003	-0.003	0.000	0.000	0.000	0.000
337	A	337	GLU	-1	-0.831	-0.911	30.099	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	338	MET	0	-0.054	-0.017	30.993	-0.003	-0.003	0.000	0.000	0.000	0.000
339	A	339	HIS	0	-0.006	-0.015	32.905	-0.003	-0.003	0.000	0.000	0.000	0.000
340	A	340	SER	0	-0.019	-0.023	36.454	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	341	GLY	0	0.040	0.020	35.371	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	342	VAL	0	-0.037	-0.035	33.356	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	343	ARG	1	0.839	0.892	36.093	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	344	ALA	0	0.015	0.016	39.439	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	345	LEU	0	-0.007	-0.010	34.535	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	346	LEU	0	-0.041	-0.014	37.375	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	347	GLU	-1	-0.780	-0.874	40.508	-0.003	-0.003	0.000	0.000	0.000	0.000
348	A	348	LEU	0	-0.022	-0.001	40.284	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	349	GLU	-1	-0.748	-0.861	40.491	-0.018	-0.018	0.000	0.000	0.000	0.000
350	A	350	VAL	0	-0.010	-0.006	42.547	0.000	0.000	0.000	0.000	0.000	0.000
351	A	351	MET	0	-0.037	-0.018	45.846	0.000	0.000	0.000	0.000	0.000	0.000
352	A	352	LEU	0	-0.039	-0.014	42.315	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	353	GLN	0	0.003	-0.022	43.212	0.000	0.000	0.000	0.000	0.000	0.000
354	A	354	GLU	-1	-0.803	-0.873	47.307	-0.009	-0.009	0.000	0.000	0.000	0.000
355	A	355	TYR	0	-0.089	-0.061	49.906	0.000	0.000	0.000	0.000	0.000	0.000
356	A	356	ASN	0	-0.063	-0.057	47.930	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	357	LYS	1	0.835	0.914	50.666	0.008	0.008	0.000	0.000	0.000	0.000
358	A	358	GLY	0	0.018	0.010	52.252	0.001	0.001	0.000	0.000	0.000	0.000
359	A	359	ALA	0	-0.071	-0.023	50.594	0.000	0.000	0.000	0.000	0.000	0.000
360	A	360	PRO	0	0.011	-0.005	51.879	0.000	0.000	0.000	0.000	0.000	0.000
361	A	361	GLU	-1	-0.873	-0.932	47.283	-0.025	-0.025	0.000	0.000	0.000	0.000
362	A	362	GLY	0	-0.044	-0.024	45.672	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	363	VAL	0	-0.042	-0.026	46.495	-0.002	-0.002	0.000	0.000	0.000	0.000
364	A	364	MET	0	-0.092	-0.017	43.712	0.000	0.000	0.000	0.000	0.000	0.000
365	A	365	PRO	0	0.056	0.048	43.744	0.001	0.001	0.000	0.000	0.000	0.000
366	A	366	VAL	0	-0.065	-0.040	45.616	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	367	GLU	-1	-0.655	-0.789	43.388	-0.021	-0.021	0.000	0.000	0.000	0.000
368	A	368	PRO	0	0.054	0.017	47.401	0.000	0.000	0.000	0.000	0.000	0.000
369	A	369	LEU	0	0.007	0.015	50.557	0.000	0.000	0.000	0.000	0.000	0.000
370	A	370	THR	0	0.000	-0.013	52.609	0.000	0.000	0.000	0.000	0.000	0.000
371	A	371	TYR	0	-0.018	0.004	43.170	0.000	0.000	0.000	0.000	0.000	0.000
372	A	372	LEU	0	-0.001	-0.012	46.121	0.000	0.000	0.000	0.000	0.000	0.000
373	A	373	ALA	0	0.012	-0.005	49.109	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	374	LYS	1	0.840	0.915	49.064	0.009	0.009	0.000	0.000	0.000	0.000
375	A	375	LEU	0	-0.002	0.005	43.951	0.000	0.000	0.000	0.000	0.000	0.000
376	A	376	LEU	0	-0.024	-0.003	47.382	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	377	GLU	-1	-0.838	-0.910	49.886	-0.011	-0.011	0.000	0.000	0.000	0.000
378	A	378	GLY	0	0.013	0.025	47.798	0.001	0.001	0.000	0.000	0.000	0.000
379	A	379	ALA	0	-0.054	-0.024	48.884	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	380	SER	0	-0.066	-0.065	50.779	0.001	0.001	0.000	0.000	0.000	0.000
381	A	381	ILE	0	0.060	0.030	53.628	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	382	GLU	-1	-0.827	-0.888	56.460	-0.015	-0.015	0.000	0.000	0.000	0.000
383	A	383	LYS	1	0.894	0.948	53.363	0.020	0.020	0.000	0.000	0.000	0.000
384	A	384	CYS	0	-0.090	-0.018	51.782	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	385	TYR	0	0.054	0.017	54.549	0.001	0.001	0.000	0.000	0.000	0.000
386	A	386	THR	0	-0.017	-0.009	51.709	0.001	0.001	0.000	0.000	0.000	0.000
387	A	387	ARG	1	0.905	0.946	53.045	0.015	0.015	0.000	0.000	0.000	0.000
388	A	388	LYS	1	0.850	0.919	55.689	0.017	0.017	0.000	0.000	0.000	0.000
389	A	389	TYR	0	0.004	-0.028	59.160	0.001	0.001	0.000	0.000	0.000	0.000
390	A	390	LEU	0	-0.040	-0.015	54.651	0.000	0.000	0.000	0.000	0.000	0.000
391	A	391	THR	0	-0.008	-0.028	58.787	0.000	0.000	0.000	0.000	0.000	0.000
392	A	392	PRO	0	0.048	0.011	61.120	0.000	0.000	0.000	0.000	0.000	0.000
393	A	393	GLU	-1	-0.842	-0.899	62.109	-0.010	-0.010	0.000	0.000	0.000	0.000
394	A	394	ILE	0	-0.020	-0.004	60.248	0.000	0.000	0.000	0.000	0.000	0.000
395	A	395	ILE	0	0.006	-0.007	56.929	0.000	0.000	0.000	0.000	0.000	0.000
396	A	396	LYS	1	0.926	0.963	59.919	0.008	0.008	0.000	0.000	0.000	0.000
397	A	397	LYS	1	0.792	0.894	62.663	0.012	0.012	0.000	0.000	0.000	0.000
398	A	398	TYR	0	-0.046	-0.071	59.896	0.000	0.000	0.000	0.000	0.000	0.000
399	A	399	ASP	-1	-0.762	-0.867	55.819	-0.013	-0.013	0.000	0.000	0.000	0.000
400	A	400	GLY	0	-0.013	0.009	56.723	0.001	0.001	0.000	0.000	0.000	0.000
401	A	401	LYS	1	0.819	0.909	57.927	0.014	0.014	0.000	0.000	0.000	0.000
402	A	402	ARG	1	0.857	0.911	51.343	0.016	0.016	0.000	0.000	0.000	0.000
403	A	403	THR	0	-0.095	-0.072	57.988	0.001	0.001	0.000	0.000	0.000	0.000
404	A	404	THR	0	-0.021	-0.037	59.294	0.000	0.000	0.000	0.000	0.000	0.000
405	A	405	HIS	0	-0.062	-0.043	56.850	0.000	0.000	0.000	0.000	0.000	0.000
406	A	406	GLY	0	0.041	0.022	54.695	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	407	ALA	0	-0.014	-0.009	53.758	0.000	0.000	0.000	0.000	0.000	0.000
408	A	408	THR	0	0.035	0.003	52.609	0.001	0.001	0.000	0.000	0.000	0.000
409	A	409	LEU	0	0.032	0.008	54.484	-0.001	-0.001	0.000	0.000	0.000	0.000
410	A	410	ALA	0	0.021	0.009	51.095	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	411	HIS	0	-0.007	-0.012	48.656	0.000	0.000	0.000	0.000	0.000	0.000
412	A	412	MET	0	-0.039	0.005	49.697	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	413	ILE	0	0.031	0.016	50.635	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	414	ARG	1	0.761	0.859	41.182	0.026	0.026	0.000	0.000	0.000	0.000
415	A	415	ASN	0	-0.015	-0.003	45.365	0.001	0.001	0.000	0.000	0.000	0.000
416	A	416	GLY	0	0.025	0.007	45.732	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	417	ALA	0	-0.013	-0.008	46.923	0.000	0.000	0.000	0.000	0.000	0.000
418	A	418	TYR	0	-0.029	-0.047	41.355	0.001	0.001	0.000	0.000	0.000	0.000
419	A	419	ASN	0	-0.069	-0.032	41.408	-0.002	-0.002	0.000	0.000	0.000	0.000
420	A	420	ASN	0	-0.016	-0.014	44.111	0.000	0.000	0.000	0.000	0.000	0.000
421	A	421	ARG	1	0.958	0.969	44.160	0.029	0.029	0.000	0.000	0.000	0.000
422	A	422	SER	0	-0.021	-0.009	47.050	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	423	ILE	0	0.016	-0.005	48.733	0.001	0.001	0.000	0.000	0.000	0.000
424	A	424	CYS	0	-0.018	-0.006	51.834	0.001	0.001	0.000	0.000	0.000	0.000
425	A	425	PRO	0	0.078	0.055	51.592	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	426	ARG	1	0.773	0.853	48.857	0.029	0.029	0.000	0.000	0.000	0.000
427	A	427	THR	0	0.021	-0.011	51.764	0.000	0.000	0.000	0.000	0.000	0.000
428	A	428	GLY	0	0.061	0.017	52.535	-0.001	-0.001	0.000	0.000	0.000	0.000
429	A	429	GLU	-1	-0.748	-0.864	53.539	-0.020	-0.020	0.000	0.000	0.000	0.000
430	A	430	ALA	0	0.051	0.020	56.692	0.000	0.000	0.000	0.000	0.000	0.000
431	A	431	GLU	-1	-0.712	-0.802	60.229	-0.016	-0.016	0.000	0.000	0.000	0.000
432	A	432	CYS	0	-0.015	0.017	57.194	0.001	0.001	0.000	0.000	0.000	0.000
433	A	433	TYR	0	-0.023	-0.033	57.499	0.001	0.001	0.000	0.000	0.000	0.000
434	A	434	SER	0	-0.045	-0.032	62.494	0.000	0.000	0.000	0.000	0.000	0.000
435	A	435	THR	0	-0.051	-0.049	60.865	0.001	0.001	0.000	0.000	0.000	0.000
436	A	436	PHE	0	0.021	0.013	57.778	0.000	0.000	0.000	0.000	0.000	0.000
437	A	437	ILE	0	0.014	0.012	62.238	0.000	0.000	0.000	0.000	0.000	0.000
438	A	438	ASP	-1	-0.790	-0.853	65.095	-0.013	-0.013	0.000	0.000	0.000	0.000
439	A	439	TYR	0	-0.025	-0.019	55.938	0.000	0.000	0.000	0.000	0.000	0.000
440	A	440	LEU	0	-0.001	-0.019	57.991	0.000	0.000	0.000	0.000	0.000	0.000
441	A	441	ASP	-1	-0.775	-0.811	61.848	-0.015	-0.015	0.000	0.000	0.000	0.000
442	A	442	PRO	0	0.040	0.030	64.234	0.000	0.000	0.000	0.000	0.000	0.000
443	A	443	LEU	0	0.014	0.011	57.450	0.000	0.000	0.000	0.000	0.000	0.000
444	A	444	ILE	0	-0.050	-0.030	61.659	-0.001	-0.001	0.000	0.000	0.000	0.000
445	A	445	CYS	0	-0.044	-0.020	63.100	0.000	0.000	0.000	0.000	0.000	0.000
446	A	446	ASP	-1	-0.785	-0.851	62.641	-0.016	-0.016	0.000	0.000	0.000	0.000
447	A	447	TYR	0	-0.034	-0.018	55.716	-0.001	-0.001	0.000	0.000	0.000	0.000
448	A	448	HIS	0	-0.099	-0.074	60.803	-0.001	-0.001	0.000	0.000	0.000	0.000
449	A	449	GLY	0	-0.018	0.022	63.963	0.000	0.000	0.000	0.000	0.000	0.000
450	A	450	VAL	0	-0.034	-0.020	66.880	0.000	0.000	0.000	0.000	0.000	0.000
451	A	451	LYS	1	0.942	0.952	69.282	0.013	0.013	0.000	0.000	0.000	0.000
452	A	452	ASH	0	-0.039	-0.057	70.216	0.000	0.000	0.000	0.000	0.000	0.000
453	A	453	SER	0	-0.011	-0.002	72.659	0.000	0.000	0.000	0.000	0.000	0.000
454	A	454	ALA	0	0.008	0.008	75.346	0.000	0.000	0.000	0.000	0.000	0.000
455	A	455	PHE	0	-0.035	-0.016	76.965	0.000	0.000	0.000	0.000	0.000	0.000
456	A	456	LYS	1	0.869	0.911	73.976	0.014	0.014	0.000	0.000	0.000	0.000
457	A	457	HIS	0	0.001	-0.003	68.287	0.000	0.000	0.000	0.000	0.000	0.000
458	A	458	PRO	0	-0.019	-0.002	71.508	0.000	0.000	0.000	0.000	0.000	0.000
459	A	459	ALA	0	0.063	0.030	71.052	-0.001	-0.001	0.000	0.000	0.000	0.000
460	A	460	PRO	0	-0.014	0.000	67.998	0.000	0.000	0.000	0.000	0.000	0.000
461	A	461	THR	0	-0.042	-0.025	69.854	0.000	0.000	0.000	0.000	0.000	0.000
462	A	462	PHE	0	0.026	-0.006	66.198	0.000	0.000	0.000	0.000	0.000	0.000
463	A	463	GLY	0	0.056	0.043	70.165	0.000	0.000	0.000	0.000	0.000	0.000
464	A	464	ASP	-1	-0.816	-0.887	72.971	-0.019	-0.019	0.000	0.000	0.000	0.000
465	A	465	LEU	0	0.000	-0.025	68.616	0.000	0.000	0.000	0.000	0.000	0.000
466	A	466	SER	0	-0.083	-0.047	71.824	0.000	0.000	0.000	0.000	0.000	0.000
467	A	467	LYS	1	0.906	0.946	74.542	0.018	0.018	0.000	0.000	0.000	0.000
468	A	468	LEU	0	-0.012	0.019	69.404	0.000	0.000	0.000	0.000	0.000	0.000
469	A	469	PRO	0	-0.011	0.005	72.483	0.000	0.000	0.000	0.000	0.000	0.000
470	A	470	PHE	0	0.026	-0.007	67.700	0.000	0.000	0.000	0.000	0.000	0.000
471	A	471	GLY	0	0.053	0.017	70.432	0.000	0.000	0.000	0.000	0.000	0.000
472	A	472	ASP	-1	-0.860	-0.938	66.137	-0.027	-0.027	0.000	0.000	0.000	0.000
473	A	473	LEU	0	-0.011	-0.004	64.312	0.001	0.001	0.000	0.000	0.000	0.000
474	A	474	ASP	-1	-0.769	-0.878	63.333	-0.028	-0.028	0.000	0.000	0.000	0.000
475	A	475	PRO	0	0.003	0.005	65.662	-0.001	-0.001	0.000	0.000	0.000	0.000
476	A	476	THR	0	-0.093	-0.040	66.519	0.000	0.000	0.000	0.000	0.000	0.000
477	A	477	GLY	0	0.046	0.014	64.435	0.000	0.000	0.000	0.000	0.000	0.000
478	A	478	LYS	1	0.755	0.881	57.330	0.033	0.033	0.000	0.000	0.000	0.000
479	A	479	PHE	0	0.043	0.030	60.633	-0.001	-0.001	0.000	0.000	0.000	0.000
480	A	480	ILE	0	-0.036	-0.006	59.412	-0.001	-0.001	0.000	0.000	0.000	0.000
481	A	481	VAL	0	-0.035	-0.012	53.294	0.000	0.000	0.000	0.000	0.000	0.000
482	A	482	SER	0	0.015	-0.006	54.756	-0.001	-0.001	0.000	0.000	0.000	0.000
483	A	483	THR	0	0.032	0.008	57.046	0.001	0.001	0.000	0.000	0.000	0.000
484	A	484	ARG	1	0.906	0.952	50.738	0.036	0.036	0.000	0.000	0.000	0.000
485	A	485	VAL	0	0.012	0.020	57.525	0.001	0.001	0.000	0.000	0.000	0.000
486	A	486	ARG	1	0.825	0.909	53.655	0.029	0.029	0.000	0.000	0.000	0.000
487	A	487	VAL	0	-0.021	-0.017	57.527	0.001	0.001	0.000	0.000	0.000	0.000
488	A	488	GLY	0	0.069	0.044	55.755	-0.001	-0.001	0.000	0.000	0.000	0.000
489	A	489	ARG	1	0.810	0.891	56.210	0.026	0.026	0.000	0.000	0.000	0.000
490	A	490	SER	0	0.018	0.002	56.446	-0.001	-0.001	0.000	0.000	0.000	0.000
491	A	491	VAL	0	-0.014	-0.014	57.057	0.001	0.001	0.000	0.000	0.000	0.000
492	A	492	GLU	-1	-0.820	-0.906	58.799	-0.019	-0.019	0.000	0.000	0.000	0.000
493	A	493	GLY	0	0.024	0.013	60.012	0.000	0.000	0.000	0.000	0.000	0.000
494	A	494	PHE	0	-0.019	-0.008	53.902	0.000	0.000	0.000	0.000	0.000	0.000
495	A	495	LEU	0	0.044	0.041	52.426	0.000	0.000	0.000	0.000	0.000	0.000
496	A	496	PHE	0	-0.002	0.003	52.401	-0.001	-0.001	0.000	0.000	0.000	0.000
497	A	497	PRO	0	0.022	-0.003	47.617	0.000	0.000	0.000	0.000	0.000	0.000
498	A	498	THR	0	0.036	0.022	46.849	-0.001	-0.001	0.000	0.000	0.000	0.000
499	A	499	ILE	0	0.032	0.020	46.725	-0.001	-0.001	0.000	0.000	0.000	0.000
500	A	500	MET	0	-0.029	0.007	48.520	0.000	0.000	0.000	0.000	0.000	0.000
501	A	501	SER	0	0.073	0.036	47.598	-0.002	-0.002	0.000	0.000	0.000	0.000
502	A	502	LYS	1	0.919	0.933	40.761	0.039	0.039	0.000	0.000	0.000	0.000
503	A	503	THR	0	0.053	0.020	46.058	-0.002	-0.002	0.000	0.000	0.000	0.000
504	A	504	ASP	-1	-0.808	-0.885	49.105	-0.026	-0.026	0.000	0.000	0.000	0.000
505	A	505	ARG	1	0.840	0.914	44.592	0.036	0.036	0.000	0.000	0.000	0.000
506	A	506	ILE	0	0.005	0.007	45.303	-0.001	-0.001	0.000	0.000	0.000	0.000
507	A	507	LYS	1	0.881	0.948	48.879	0.025	0.025	0.000	0.000	0.000	0.000
508	A	508	LEU	0	-0.024	-0.007	50.778	0.001	0.001	0.000	0.000	0.000	0.000
509	A	509	GLU	-1	-0.819	-0.890	46.681	-0.043	-0.043	0.000	0.000	0.000	0.000
510	A	510	GLN	0	-0.013	0.007	50.852	0.001	0.001	0.000	0.000	0.000	0.000
511	A	511	VAL	0	0.020	0.015	53.244	0.000	0.000	0.000	0.000	0.000	0.000
512	A	512	ILE	0	0.009	-0.009	52.730	0.000	0.000	0.000	0.000	0.000	0.000
513	A	513	SER	0	-0.051	-0.039	51.010	0.000	0.000	0.000	0.000	0.000	0.000
514	A	514	GLY	0	0.002	0.005	53.079	0.000	0.000	0.000	0.000	0.000	0.000
515	A	515	ALA	0	0.023	0.011	56.136	0.000	0.000	0.000	0.000	0.000	0.000
516	A	516	LEU	0	-0.058	-0.038	52.906	0.000	0.000	0.000	0.000	0.000	0.000
517	A	517	LYS	1	0.892	0.940	50.324	0.038	0.038	0.000	0.000	0.000	0.000
518	A	518	GLY	0	0.026	0.035	55.852	0.000	0.000	0.000	0.000	0.000	0.000
519	A	519	LEU	0	-0.068	-0.018	57.104	0.001	0.001	0.000	0.000	0.000	0.000
520	A	520	THR	0	0.045	0.011	60.056	-0.001	-0.001	0.000	0.000	0.000	0.000
521	A	521	GLY	0	0.045	0.015	62.527	0.000	0.000	0.000	0.000	0.000	0.000
522	A	522	GLU	-1	-0.829	-0.906	61.562	-0.029	-0.029	0.000	0.000	0.000	0.000
523	A	523	HIS	1	0.770	0.877	59.388	0.028	0.028	0.000	0.000	0.000	0.000
524	A	524	ALA	0	0.054	0.042	58.218	-0.001	-0.001	0.000	0.000	0.000	0.000
525	A	525	GLY	0	-0.027	-0.021	54.627	0.000	0.000	0.000	0.000	0.000	0.000
526	A	526	THR	0	0.008	0.024	48.869	0.001	0.001	0.000	0.000	0.000	0.000
527	A	527	TYR	0	-0.052	-0.071	47.981	0.001	0.001	0.000	0.000	0.000	0.000
528	A	528	TYR	0	-0.005	-0.012	44.569	0.000	0.000	0.000	0.000	0.000	0.000
529	A	529	PRO	0	0.042	0.029	44.031	0.001	0.001	0.000	0.000	0.000	0.000
530	A	530	LEU	0	-0.006	-0.027	39.802	-0.003	-0.003	0.000	0.000	0.000	0.000
531	A	531	THR	0	-0.072	-0.039	39.179	-0.004	-0.004	0.000	0.000	0.000	0.000
532	A	532	ASP	-1	-0.908	-0.947	38.925	-0.062	-0.062	0.000	0.000	0.000	0.000
533	A	533	MET	0	-0.076	-0.001	39.455	0.001	0.001	0.000	0.000	0.000	0.000
534	A	534	LYS	1	0.858	0.896	39.040	0.060	0.060	0.000	0.000	0.000	0.000
535	A	535	GLU	-1	-0.828	-0.919	33.954	-0.091	-0.091	0.000	0.000	0.000	0.000
536	A	536	GLU	-1	-0.873	-0.924	37.364	-0.069	-0.069	0.000	0.000	0.000	0.000
537	A	537	ASP	-1	-0.812	-0.907	39.528	-0.061	-0.061	0.000	0.000	0.000	0.000
538	A	538	ARG	1	0.878	0.929	35.648	0.080	0.080	0.000	0.000	0.000	0.000
539	A	539	LYS	1	0.867	0.941	35.351	0.086	0.086	0.000	0.000	0.000	0.000
540	A	540	GLN	0	0.039	0.013	38.162	0.003	0.003	0.000	0.000	0.000	0.000
541	A	541	LEU	0	0.011	-0.005	41.796	0.003	0.003	0.000	0.000	0.000	0.000
542	A	542	VAL	0	-0.024	-0.007	36.984	0.003	0.003	0.000	0.000	0.000	0.000
543	A	543	GLU	-1	-0.867	-0.929	39.491	-0.075	-0.075	0.000	0.000	0.000	0.000
544	A	544	ASP	-1	-0.828	-0.902	41.850	-0.052	-0.052	0.000	0.000	0.000	0.000
545	A	545	HIS	0	-0.087	-0.041	41.853	0.004	0.004	0.000	0.000	0.000	0.000
546	A	546	PHE	0	-0.029	-0.020	44.218	0.003	0.003	0.000	0.000	0.000	0.000
547	A	547	LEU	0	0.001	0.006	38.179	0.002	0.002	0.000	0.000	0.000	0.000
548	A	548	PHE	0	-0.024	0.001	41.609	-0.001	-0.001	0.000	0.000	0.000	0.000
549	A	549	LYS	1	0.847	0.884	36.881	0.058	0.058	0.000	0.000	0.000	0.000
550	A	550	ASN	0	-0.012	-0.018	34.243	0.002	0.002	0.000	0.000	0.000	0.000
551	A	551	ASP	-1	-0.817	-0.897	35.841	-0.060	-0.060	0.000	0.000	0.000	0.000
552	A	552	ASP	-1	-0.763	-0.868	37.446	-0.038	-0.038	0.000	0.000	0.000	0.000
553	A	553	PRO	0	-0.006	-0.009	38.530	0.001	0.001	0.000	0.000	0.000	0.000
554	A	554	VAL	0	-0.032	-0.020	40.238	0.003	0.003	0.000	0.000	0.000	0.000
555	A	555	LEU	0	-0.028	-0.016	43.661	0.002	0.002	0.000	0.000	0.000	0.000
556	A	556	ARG	1	0.782	0.867	35.193	0.044	0.044	0.000	0.000	0.000	0.000
557	A	557	ASP	-1	-0.795	-0.876	40.109	-0.034	-0.034	0.000	0.000	0.000	0.000
558	A	558	ALA	0	0.000	0.006	42.629	0.002	0.002	0.000	0.000	0.000	0.000
559	A	559	GLY	0	0.024	-0.003	43.396	0.001	0.001	0.000	0.000	0.000	0.000
560	A	560	GLY	0	-0.010	0.000	44.011	-0.001	-0.001	0.000	0.000	0.000	0.000
561	A	561	TYR	0	-0.002	0.012	39.195	-0.001	-0.001	0.000	0.000	0.000	0.000
562	A	562	ARG	1	0.841	0.919	39.653	0.029	0.029	0.000	0.000	0.000	0.000
563	A	563	ASP	-1	-0.829	-0.916	39.824	-0.038	-0.038	0.000	0.000	0.000	0.000
564	A	564	TRP	0	0.014	0.035	36.135	0.002	0.002	0.000	0.000	0.000	0.000
565	A	565	PRO	0	0.014	0.006	36.915	-0.001	-0.001	0.000	0.000	0.000	0.000
566	A	566	VAL	0	0.033	-0.011	39.859	0.002	0.002	0.000	0.000	0.000	0.000
567	A	567	GLY	0	0.035	0.017	42.575	0.002	0.002	0.000	0.000	0.000	0.000
568	A	568	ARG	1	0.709	0.860	42.436	0.045	0.045	0.000	0.000	0.000	0.000
569	A	569	GLY	0	0.080	0.030	44.332	-0.002	-0.002	0.000	0.000	0.000	0.000
570	A	570	ILE	0	-0.054	-0.013	43.911	0.002	0.002	0.000	0.000	0.000	0.000
571	A	571	PHE	0	0.011	0.009	47.758	-0.001	-0.001	0.000	0.000	0.000	0.000
572	A	572	HIS	1	0.894	0.933	47.778	0.046	0.046	0.000	0.000	0.000	0.000
573	A	573	ASN	0	0.024	0.002	52.222	-0.002	-0.002	0.000	0.000	0.000	0.000
574	A	574	ASN	0	0.049	0.015	53.612	-0.003	-0.003	0.000	0.000	0.000	0.000
575	A	575	SER	0	-0.033	-0.016	53.684	-0.001	-0.001	0.000	0.000	0.000	0.000
576	A	576	LYS	1	0.787	0.899	47.270	0.052	0.052	0.000	0.000	0.000	0.000
577	A	577	THR	0	0.022	0.017	53.117	0.000	0.000	0.000	0.000	0.000	0.000
578	A	578	PHE	0	-0.019	-0.009	55.548	0.002	0.002	0.000	0.000	0.000	0.000
579	A	579	LEU	0	0.004	0.011	48.791	-0.001	-0.001	0.000	0.000	0.000	0.000
580	A	580	VAL	0	-0.015	-0.010	52.038	0.002	0.002	0.000	0.000	0.000	0.000
581	A	581	TRP	0	-0.052	-0.005	46.066	-0.001	-0.001	0.000	0.000	0.000	0.000
582	A	582	VAL	0	0.018	0.004	48.366	0.002	0.002	0.000	0.000	0.000	0.000
583	A	583	CYS	0	-0.006	-0.017	46.967	-0.001	-0.001	0.000	0.000	0.000	0.000
584	A	584	GLU	-1	-0.799	-0.855	45.808	-0.040	-0.040	0.000	0.000	0.000	0.000
585	A	585	GLU	-1	-0.764	-0.869	46.473	-0.032	-0.032	0.000	0.000	0.000	0.000
586	A	586	ASP	-1	-0.819	-0.918	49.110	-0.028	-0.028	0.000	0.000	0.000	0.000
587	A	587	HIS	0	-0.008	-0.025	51.159	-0.001	-0.001	0.000	0.000	0.000	0.000
588	A	588	MET	0	0.003	0.012	52.143	-0.002	-0.002	0.000	0.000	0.000	0.000
589	A	589	ARG	1	0.718	0.827	49.095	0.036	0.036	0.000	0.000	0.000	0.000
590	A	590	ILE	0	-0.004	0.019	53.128	-0.001	-0.001	0.000	0.000	0.000	0.000
591	A	591	ILE	0	0.007	-0.018	51.525	0.001	0.001	0.000	0.000	0.000	0.000
592	A	592	SER	0	-0.024	-0.008	55.651	-0.001	-0.001	0.000	0.000	0.000	0.000
593	A	593	MET	0	0.002	-0.015	51.397	0.000	0.000	0.000	0.000	0.000	0.000
594	A	594	GLN	0	0.060	0.039	56.770	0.000	0.000	0.000	0.000	0.000	0.000
595	A	595	GLN	0	0.053	0.026	53.652	0.001	0.001	0.000	0.000	0.000	0.000
596	A	596	GLY	0	0.029	0.015	57.677	0.001	0.001	0.000	0.000	0.000	0.000
597	A	597	GLY	0	0.054	0.033	60.622	0.000	0.000	0.000	0.000	0.000	0.000
598	A	598	ASN	0	-0.022	-0.008	63.303	0.001	0.001	0.000	0.000	0.000	0.000
599	A	599	LEU	0	0.021	0.001	63.204	-0.001	-0.001	0.000	0.000	0.000	0.000
600	A	600	ALA	0	0.013	0.015	64.827	0.000	0.000	0.000	0.000	0.000	0.000
601	A	601	ALA	0	0.037	0.024	64.494	0.000	0.000	0.000	0.000	0.000	0.000
602	A	602	VAL	0	-0.047	-0.013	59.735	0.000	0.000	0.000	0.000	0.000	0.000
603	A	603	TYR	0	0.007	-0.019	62.211	-0.001	-0.001	0.000	0.000	0.000	0.000
604	A	604	LYS	1	0.887	0.933	64.477	0.026	0.026	0.000	0.000	0.000	0.000
605	A	605	ARG	1	0.789	0.879	59.284	0.031	0.031	0.000	0.000	0.000	0.000
606	A	606	LEU	0	0.013	0.010	58.943	-0.001	-0.001	0.000	0.000	0.000	0.000
607	A	607	ILE	0	0.006	0.011	61.744	0.000	0.000	0.000	0.000	0.000	0.000
608	A	608	GLU	-1	-0.815	-0.898	64.901	-0.025	-0.025	0.000	0.000	0.000	0.000
609	A	609	GLY	0	0.006	0.012	60.926	0.000	0.000	0.000	0.000	0.000	0.000
610	A	610	ILE	0	-0.030	-0.020	60.949	0.000	0.000	0.000	0.000	0.000	0.000
611	A	611	ASN	0	-0.053	-0.046	62.362	0.001	0.001	0.000	0.000	0.000	0.000
612	A	612	ALA	0	-0.003	0.018	62.674	0.001	0.001	0.000	0.000	0.000	0.000
613	A	613	ILE	0	0.044	0.011	57.648	0.000	0.000	0.000	0.000	0.000	0.000
614	A	614	GLY	0	0.009	0.001	61.352	0.000	0.000	0.000	0.000	0.000	0.000
615	A	615	LYS	1	0.822	0.906	64.113	0.023	0.023	0.000	0.000	0.000	0.000
616	A	616	SER	0	-0.003	0.004	61.177	0.000	0.000	0.000	0.000	0.000	0.000
617	A	617	MET	0	-0.044	-0.011	57.967	0.000	0.000	0.000	0.000	0.000	0.000
618	A	618	LYS	1	0.858	0.930	62.395	0.019	0.019	0.000	0.000	0.000	0.000
619	A	619	PHE	0	-0.007	-0.014	59.745	-0.001	-0.001	0.000	0.000	0.000	0.000
620	A	620	ALA	0	-0.005	0.004	60.713	0.001	0.001	0.000	0.000	0.000	0.000
621	A	621	HIS	0	0.004	-0.017	62.612	0.000	0.000	0.000	0.000	0.000	0.000
622	A	622	SER	0	-0.008	0.003	65.221	0.001	0.001	0.000	0.000	0.000	0.000
623	A	623	ASP	-1	-0.766	-0.870	67.104	-0.015	-0.015	0.000	0.000	0.000	0.000
624	A	624	LYS	1	0.904	0.974	66.535	0.016	0.016	0.000	0.000	0.000	0.000
625	A	625	TYR	0	-0.080	-0.090	64.036	0.000	0.000	0.000	0.000	0.000	0.000
626	A	626	GLY	0	0.059	0.042	65.237	-0.001	-0.001	0.000	0.000	0.000	0.000
627	A	627	TYR	0	-0.050	-0.046	61.941	0.000	0.000	0.000	0.000	0.000	0.000
628	A	628	ILE	0	-0.001	0.001	59.191	0.000	0.000	0.000	0.000	0.000	0.000
629	A	629	THR	0	-0.001	0.013	55.962	-0.001	-0.001	0.000	0.000	0.000	0.000
630	A	630	CYS	0	-0.019	0.021	51.676	0.001	0.001	0.000	0.000	0.000	0.000
631	A	631	CYS	0	0.034	0.067	52.366	0.001	0.001	0.000	0.000	0.000	0.000
632	A	632	PRO	0	0.094	0.045	54.409	0.000	0.000	0.000	0.000	0.000	0.000
633	A	633	SER	0	-0.013	-0.033	54.633	0.000	0.000	0.000	0.000	0.000	0.000
634	A	634	ASN	0	-0.022	-0.016	55.148	-0.001	-0.001	0.000	0.000	0.000	0.000
635	A	635	LEU	0	0.071	0.071	58.163	0.000	0.000	0.000	0.000	0.000	0.000
636	A	636	GLY	0	0.049	0.030	61.321	0.000	0.000	0.000	0.000	0.000	0.000
637	A	637	THR	0	-0.014	-0.018	64.011	0.000	0.000	0.000	0.000	0.000	0.000
638	A	638	SER	0	-0.060	-0.020	58.657	-0.001	-0.001	0.000	0.000	0.000	0.000
639	A	639	MET	0	-0.028	-0.008	59.177	-0.001	-0.001	0.000	0.000	0.000	0.000
640	A	640	ARG	1	0.804	0.895	54.617	0.032	0.032	0.000	0.000	0.000	0.000
641	A	641	ALA	0	0.031	0.025	58.864	-0.001	-0.001	0.000	0.000	0.000	0.000
642	A	642	SER	0	-0.044	-0.055	56.948	0.000	0.000	0.000	0.000	0.000	0.000
643	A	643	VAL	0	0.037	0.016	58.312	0.000	0.000	0.000	0.000	0.000	0.000
644	A	644	LEU	0	-0.034	0.001	51.843	0.000	0.000	0.000	0.000	0.000	0.000
645	A	645	LEU	0	0.026	0.001	55.970	0.000	0.000	0.000	0.000	0.000	0.000
646	A	646	LYS	1	0.931	0.962	55.220	0.035	0.035	0.000	0.000	0.000	0.000
647	A	647	ILE	0	0.027	0.026	58.525	0.001	0.001	0.000	0.000	0.000	0.000
648	A	648	PRO	0	-0.016	-0.025	57.367	0.000	0.000	0.000	0.000	0.000	0.000
649	A	649	LYS	1	0.807	0.906	59.298	0.026	0.026	0.000	0.000	0.000	0.000
650	A	650	LEU	0	0.044	0.029	63.021	0.001	0.001	0.000	0.000	0.000	0.000
651	A	651	SER	0	-0.024	-0.006	57.627	0.000	0.000	0.000	0.000	0.000	0.000
652	A	652	SER	0	-0.033	-0.011	59.481	0.000	0.000	0.000	0.000	0.000	0.000
653	A	653	GLN	0	0.008	0.002	61.324	0.001	0.001	0.000	0.000	0.000	0.000
654	A	654	PRO	0	0.049	0.026	59.266	0.000	0.000	0.000	0.000	0.000	0.000
655	A	655	LYS	1	0.825	0.881	59.477	0.022	0.022	0.000	0.000	0.000	0.000
656	A	656	LYS	1	0.887	0.937	63.844	0.019	0.019	0.000	0.000	0.000	0.000
657	A	657	LEU	0	0.031	0.024	59.449	0.000	0.000	0.000	0.000	0.000	0.000
658	A	658	ASP	-1	-0.790	-0.885	61.314	-0.023	-0.023	0.000	0.000	0.000	0.000
659	A	659	GLU	-1	-0.833	-0.883	63.472	-0.018	-0.018	0.000	0.000	0.000	0.000
660	A	660	ILE	0	0.037	0.011	65.867	0.000	0.000	0.000	0.000	0.000	0.000
661	A	661	CYS	0	-0.056	-0.036	62.242	0.000	0.000	0.000	0.000	0.000	0.000
662	A	662	ALA	0	-0.004	-0.006	64.577	0.000	0.000	0.000	0.000	0.000	0.000
663	A	663	LYS	1	0.827	0.912	66.566	0.019	0.019	0.000	0.000	0.000	0.000
664	A	664	TYR	0	-0.038	-0.033	67.672	0.000	0.000	0.000	0.000	0.000	0.000
665	A	665	MET	0	-0.040	0.001	65.810	0.000	0.000	0.000	0.000	0.000	0.000
666	A	666	LEU	0	-0.005	0.004	62.241	-0.001	-0.001	0.000	0.000	0.000	0.000
667	A	667	GLN	0	-0.065	-0.044	56.505	0.001	0.001	0.000	0.000	0.000	0.000
668	A	668	ALA	0	0.039	0.016	57.226	0.000	0.000	0.000	0.000	0.000	0.000
669	A	669	ARG	1	0.842	0.917	48.602	0.037	0.037	0.000	0.000	0.000	0.000
670	A	670	GLY	0	0.054	0.033	48.907	-0.001	-0.001	0.000	0.000	0.000	0.000
671	A	681	GLY	0	0.046	0.015	54.641	0.000	0.000	0.000	0.000	0.000	0.000
672	A	682	THR	0	-0.037	-0.029	52.732	0.001	0.001	0.000	0.000	0.000	0.000
673	A	683	TYR	0	-0.017	-0.027	53.358	-0.001	-0.001	0.000	0.000	0.000	0.000
674	A	684	ASP	-1	-0.801	-0.856	52.609	-0.034	-0.034	0.000	0.000	0.000	0.000
675	A	685	ILE	0	0.019	0.008	54.877	0.001	0.001	0.000	0.000	0.000	0.000
676	A	686	SER	0	0.000	-0.011	58.044	-0.001	-0.001	0.000	0.000	0.000	0.000
677	A	687	ASN	0	0.088	0.060	59.873	0.000	0.000	0.000	0.000	0.000	0.000
678	A	688	LYS	1	0.958	0.981	60.514	0.020	0.020	0.000	0.000	0.000	0.000
679	A	689	ARG	1	0.837	0.902	61.396	0.018	0.018	0.000	0.000	0.000	0.000
680	A	690	ARG	1	0.803	0.908	58.399	0.024	0.024	0.000	0.000	0.000	0.000
681	A	691	LEU	0	0.048	0.036	63.068	0.000	0.000	0.000	0.000	0.000	0.000
682	A	692	GLY	0	0.039	0.024	65.627	0.000	0.000	0.000	0.000	0.000	0.000
683	A	693	LEU	0	-0.053	-0.018	65.832	0.000	0.000	0.000	0.000	0.000	0.000
684	A	694	THR	0	0.044	0.025	69.046	0.000	0.000	0.000	0.000	0.000	0.000
685	A	695	GLU	-1	-0.816	-0.937	65.681	-0.021	-0.021	0.000	0.000	0.000	0.000
686	A	696	LEU	0	0.016	0.015	67.421	0.000	0.000	0.000	0.000	0.000	0.000
687	A	697	GLN	0	0.003	-0.009	69.988	0.000	0.000	0.000	0.000	0.000	0.000
688	A	698	ALA	0	0.007	0.006	64.603	0.000	0.000	0.000	0.000	0.000	0.000
689	A	699	ALA	0	-0.024	-0.020	65.322	-0.001	-0.001	0.000	0.000	0.000	0.000
690	A	700	HIS	0	-0.019	-0.017	66.342	0.000	0.000	0.000	0.000	0.000	0.000
691	A	701	GLU	-1	-0.793	-0.880	66.995	-0.020	-0.020	0.000	0.000	0.000	0.000
692	A	702	MET	0	-0.068	-0.023	61.992	0.000	0.000	0.000	0.000	0.000	0.000
693	A	703	ALA	0	0.003	-0.009	65.259	0.000	0.000	0.000	0.000	0.000	0.000
694	A	704	GLU	-1	-0.800	-0.875	67.523	-0.019	-0.019	0.000	0.000	0.000	0.000
695	A	705	GLY	0	0.052	0.025	67.198	0.000	0.000	0.000	0.000	0.000	0.000
696	A	706	VAL	0	-0.038	-0.032	62.856	0.000	0.000	0.000	0.000	0.000	0.000
697	A	707	ALA	0	-0.007	0.000	65.746	0.000	0.000	0.000	0.000	0.000	0.000
698	A	708	LYN	0	0.062	0.025	68.985	0.000	0.000	0.000	0.000	0.000	0.000
699	A	709	MET	0	-0.096	-0.042	62.350	0.000	0.000	0.000	0.000	0.000	0.000
700	A	710	ILE	0	-0.002	-0.017	64.383	0.000	0.000	0.000	0.000	0.000	0.000
701	A	711	GLU	-1	-0.903	-0.937	67.298	-0.019	-0.019	0.000	0.000	0.000	0.000
702	A	712	ILE	0	0.030	0.010	68.535	0.000	0.000	0.000	0.000	0.000	0.000
703	A	713	GLU	-1	-0.820	-0.898	63.554	-0.026	-0.026	0.000	0.000	0.000	0.000
704	A	714	LYS	1	0.924	0.953	66.845	0.023	0.023	0.000	0.000	0.000	0.000
705	A	715	GLY	0	0.008	0.031	69.549	0.000	0.000	0.000	0.000	0.000	0.000
706	A	716	LEU	0	-0.033	-0.016	66.192	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:1:MET)