FMO DATABASE

FMODB ID: YNYL2

Calculation Name: 4AEE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4AEE

Chain ID: A

ChEMBL ID:

UniProt ID: A3DM60

Base Structure: X-ray

Registration Date: 2023-09-26

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

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	685
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-19023847.872488
FMO2-HF: Nuclear repulsion	18739864.66763
FMO2-HF: Total energy	-283983.204858
FMO2-MP2: Total energy	-284818.765041

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.
-37.976	-26.108	20.964	-15.371	-17.462	-0.099

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 : 0.015 / q_NPA : 0.002

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	LYS	1	0.929	0.952	3.061	-4.078	-0.785	0.265	-1.826	-1.732	-0.005
4	A	4	ILE	0	0.028	0.016	4.957	-0.045	0.013	-0.001	-0.007	-0.050	0.000
5	A	5	ILE	0	-0.058	-0.031	8.102	0.192	0.192	0.000	0.000	0.000	0.000
6	A	6	GLY	0	0.044	0.019	10.530	0.013	0.013	0.000	0.000	0.000	0.000
7	A	7	ARG	1	0.770	0.888	13.921	-0.101	-0.101	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.744	-0.825	16.852	0.121	0.121	0.000	0.000	0.000	0.000
9	A	9	ILE	0	-0.023	-0.011	19.099	-0.016	-0.016	0.000	0.000	0.000	0.000
10	A	10	TYR	0	-0.037	-0.034	22.307	0.008	0.008	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.049	0.017	26.063	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.789	0.876	28.715	-0.074	-0.074	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.017	0.011	25.783	0.005	0.005	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.693	0.836	25.612	-0.067	-0.067	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.887	0.938	20.587	-0.095	-0.095	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.035	0.028	21.592	-0.017	-0.017	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.708	0.804	17.459	-0.071	-0.071	0.000	0.000	0.000	0.000
18	A	18	TYR	0	0.014	-0.022	13.329	0.038	0.038	0.000	0.000	0.000	0.000
19	A	19	ILE	0	-0.017	-0.002	11.873	-0.022	-0.022	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.028	-0.018	7.666	0.030	0.030	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.905	0.975	5.302	-1.448	-1.448	0.000	0.000	0.000	0.000
22	A	22	PHE	0	0.011	-0.011	5.093	-0.585	-0.490	-0.001	-0.037	-0.056	0.000
23	A	23	THR	0	-0.020	-0.015	2.113	-3.789	-2.275	1.498	-1.189	-1.824	0.007
24	A	24	ARG	1	1.004	1.017	3.008	6.123	6.422	1.867	-0.660	-1.507	0.001
25	A	25	HIS	0	0.019	0.007	4.351	-0.480	-0.368	0.000	-0.027	-0.085	0.000
26	A	26	TRP	0	-0.042	-0.047	7.022	-0.033	-0.033	0.000	0.000	0.000	0.000
27	A	27	PRO	0	0.000	-0.001	9.783	0.003	0.003	0.000	0.000	0.000	0.000
28	A	28	GLN	0	0.030	0.003	12.679	0.045	0.045	0.000	0.000	0.000	0.000
29	A	29	TYR	0	-0.002	0.005	14.263	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	30	ALA	0	-0.036	-0.003	13.573	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.857	0.925	15.516	0.023	0.023	0.000	0.000	0.000	0.000
32	A	32	ASN	0	-0.026	-0.021	15.471	0.059	0.059	0.000	0.000	0.000	0.000
33	A	33	ILE	0	0.020	0.014	8.668	-0.048	-0.048	0.000	0.000	0.000	0.000
34	A	34	TYR	0	-0.039	-0.040	11.599	0.129	0.129	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.028	-0.004	7.387	-0.045	-0.045	0.000	0.000	0.000	0.000
36	A	36	ILE	0	-0.008	0.026	10.130	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.079	0.007	10.505	-0.125	-0.125	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.852	-0.920	12.764	-0.324	-0.324	0.000	0.000	0.000	0.000
39	A	39	PHE	0	-0.023	-0.017	9.134	0.029	0.029	0.000	0.000	0.000	0.000
40	A	40	THR	0	-0.027	-0.028	12.554	0.026	0.026	0.000	0.000	0.000	0.000
41	A	41	SER	0	0.039	0.016	14.894	0.036	0.036	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.050	-0.011	14.905	-0.030	-0.030	0.000	0.000	0.000	0.000
43	A	43	TYR	0	0.018	0.016	16.198	-0.030	-0.030	0.000	0.000	0.000	0.000
44	A	44	PRO	0	-0.009	0.006	15.436	0.018	0.018	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.027	-0.011	16.386	0.012	0.012	0.000	0.000	0.000	0.000
46	A	46	PHE	0	-0.012	0.024	17.083	0.036	0.036	0.000	0.000	0.000	0.000
47	A	47	VAL	0	0.000	-0.010	12.387	0.032	0.032	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.845	0.922	13.211	-0.104	-0.104	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.029	-0.004	6.570	0.003	0.003	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.815	0.874	11.259	-0.361	-0.361	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.829	0.899	11.583	-0.101	-0.101	0.000	0.000	0.000	0.000
52	A	52	ILE	0	-0.006	-0.010	10.974	-0.034	-0.034	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.857	-0.927	11.331	0.405	0.405	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.835	-0.888	11.780	0.161	0.161	0.000	0.000	0.000	0.000
55	A	55	GLN	0	0.002	-0.004	6.524	0.103	0.103	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.017	0.020	7.499	-0.171	-0.171	0.000	0.000	0.000	0.000
57	A	57	ILE	0	-0.051	-0.027	6.784	0.592	0.592	0.000	0.000	0.000	0.000
58	A	58	VAL	0	0.020	0.006	8.459	-0.245	-0.245	0.000	0.000	0.000	0.000
59	A	59	TYR	0	0.015	0.003	9.282	0.162	0.162	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.001	0.006	11.193	-0.063	-0.063	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.898	0.946	13.127	-0.123	-0.123	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.003	0.002	11.831	-0.029	-0.029	0.000	0.000	0.000	0.000
63	A	63	TRP	0	0.045	0.008	15.756	0.030	0.030	0.000	0.000	0.000	0.000
64	A	64	PRO	0	0.047	0.024	16.074	-0.038	-0.038	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.010	0.016	15.751	0.009	0.009	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.823	-0.907	13.506	-0.560	-0.560	0.000	0.000	0.000	0.000
67	A	67	TYR	0	-0.069	-0.039	12.026	0.069	0.069	0.000	0.000	0.000	0.000
68	A	68	GLY	0	-0.010	-0.002	11.414	-0.145	-0.145	0.000	0.000	0.000	0.000
69	A	69	TYR	0	-0.112	-0.108	3.439	0.395	0.772	0.000	-0.147	-0.230	0.000
70	A	70	GLY	0	0.032	0.013	7.337	-0.276	-0.276	0.000	0.000	0.000	0.000
71	A	71	PHE	0	-0.021	-0.021	2.533	-0.493	0.285	0.259	-0.368	-0.669	0.003
72	A	72	GLN	0	0.014	0.007	8.324	-0.118	-0.118	0.000	0.000	0.000	0.000
73	A	73	ILE	0	0.013	0.006	10.447	0.104	0.104	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.768	-0.895	13.211	-0.061	-0.061	0.000	0.000	0.000	0.000
75	A	75	ASN	0	0.013	0.024	16.791	-0.019	-0.019	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.797	-0.881	15.367	-0.368	-0.368	0.000	0.000	0.000	0.000
77	A	77	PHE	0	-0.002	-0.013	15.188	-0.029	-0.029	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.882	-0.927	16.467	-0.379	-0.379	0.000	0.000	0.000	0.000
79	A	79	ASN	0	-0.087	-0.054	13.452	-0.106	-0.106	0.000	0.000	0.000	0.000
80	A	80	VAL	0	-0.018	-0.018	10.823	-0.081	-0.081	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.006	0.008	8.543	-0.029	-0.029	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.788	-0.867	2.118	-15.245	-15.226	6.453	-3.239	-3.234	-0.041
83	A	83	PRO	0	-0.052	-0.026	4.081	0.123	0.295	-0.001	-0.019	-0.153	0.000
84	A	84	ASP	-1	-0.859	-0.923	2.024	-18.380	-14.771	10.176	-7.033	-6.751	-0.055
85	A	85	ASN	0	-0.085	-0.061	2.853	-1.487	0.016	0.450	-0.814	-1.139	-0.009
86	A	86	GLU	-1	-0.870	-0.928	4.829	-0.561	-0.522	-0.001	-0.005	-0.032	0.000
87	A	87	GLU	-1	-0.863	-0.911	7.705	-0.456	-0.456	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.878	0.918	9.447	0.942	0.942	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.794	0.868	11.963	0.568	0.568	0.000	0.000	0.000	0.000
90	A	90	CYS	0	-0.133	-0.064	14.208	-0.014	-0.014	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.045	0.027	15.458	0.053	0.053	0.000	0.000	0.000	0.000
92	A	92	HIS	0	-0.015	-0.015	17.950	0.005	0.005	0.000	0.000	0.000	0.000
93	A	93	THR	0	0.013	0.003	20.944	0.000	0.000	0.000	0.000	0.000	0.000
94	A	94	SER	0	-0.020	-0.028	21.963	0.016	0.016	0.000	0.000	0.000	0.000
95	A	95	PHE	0	0.032	0.013	23.857	0.007	0.007	0.000	0.000	0.000	0.000
96	A	96	PHE	0	0.017	0.006	25.683	0.014	0.014	0.000	0.000	0.000	0.000
97	A	97	PRO	0	0.038	0.034	25.214	-0.017	-0.017	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.786	-0.864	26.241	-0.162	-0.162	0.000	0.000	0.000	0.000
99	A	99	TYR	0	0.016	0.020	23.831	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.929	0.965	19.781	0.322	0.322	0.000	0.000	0.000	0.000
101	A	101	LYS	1	0.878	0.953	14.693	0.484	0.484	0.000	0.000	0.000	0.000
102	A	103	LEU	0	0.023	0.019	10.897	0.014	0.014	0.000	0.000	0.000	0.000
103	A	104	SER	0	0.097	0.050	6.698	0.165	0.165	0.000	0.000	0.000	0.000
104	A	105	LYS	1	0.713	0.852	8.653	0.958	0.958	0.000	0.000	0.000	0.000
105	A	106	LEU	0	-0.002	0.021	8.034	-0.279	-0.279	0.000	0.000	0.000	0.000
106	A	107	VAL	0	0.009	-0.003	8.852	0.174	0.174	0.000	0.000	0.000	0.000
107	A	108	ILE	0	-0.026	-0.005	10.104	0.036	0.036	0.000	0.000	0.000	0.000
108	A	109	LYS	1	0.983	0.990	12.034	0.211	0.211	0.000	0.000	0.000	0.000
109	A	110	GLU	-1	-0.773	-0.896	15.050	-0.018	-0.018	0.000	0.000	0.000	0.000
110	A	111	PRO	0	-0.086	-0.026	18.205	0.004	0.004	0.000	0.000	0.000	0.000
111	A	112	ASP	-1	-0.884	-0.949	19.646	0.021	0.021	0.000	0.000	0.000	0.000
112	A	113	ASN	0	-0.036	-0.023	22.072	-0.013	-0.013	0.000	0.000	0.000	0.000
113	A	114	PRO	0	0.042	0.018	24.456	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	115	LEU	0	0.016	-0.009	26.736	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	116	ASP	-1	-0.842	-0.893	22.432	0.084	0.084	0.000	0.000	0.000	0.000
116	A	117	LYS	1	0.843	0.920	22.695	0.032	0.032	0.000	0.000	0.000	0.000
117	A	118	ILE	0	-0.031	0.003	24.575	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	119	ILE	0	-0.052	-0.024	22.499	0.010	0.010	0.000	0.000	0.000	0.000
119	A	120	HIS	0	0.008	0.006	26.728	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	121	ILE	0	0.005	0.009	23.367	0.009	0.009	0.000	0.000	0.000	0.000
121	A	122	GLU	-1	-0.766	-0.860	27.472	0.062	0.062	0.000	0.000	0.000	0.000
122	A	123	GLU	-1	-0.777	-0.849	24.250	0.079	0.079	0.000	0.000	0.000	0.000
123	A	124	SER	0	0.015	-0.004	27.862	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	125	GLY	0	0.023	0.011	28.160	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	126	PHE	0	-0.029	-0.013	24.990	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	127	ILE	0	-0.009	-0.009	30.223	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	128	HIS	0	-0.036	-0.003	32.736	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	129	LYS	1	0.821	0.918	35.486	-0.027	-0.027	0.000	0.000	0.000	0.000
129	A	130	PHE	0	0.043	-0.002	38.981	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	131	ASN	0	-0.053	-0.037	41.215	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	132	GLY	0	0.088	0.057	44.911	0.000	0.000	0.000	0.000	0.000	0.000
132	A	133	GLU	-1	-0.903	-0.920	43.226	0.000	0.000	0.000	0.000	0.000	0.000
133	A	134	ILE	0	-0.030	-0.032	38.068	0.001	0.001	0.000	0.000	0.000	0.000
134	A	135	ILE	0	-0.017	-0.004	35.776	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	136	ILE	0	0.012	-0.004	34.679	0.004	0.004	0.000	0.000	0.000	0.000
136	A	137	ARG	1	0.805	0.895	31.037	0.010	0.010	0.000	0.000	0.000	0.000
137	A	138	LEU	0	-0.004	0.012	30.551	0.007	0.007	0.000	0.000	0.000	0.000
138	A	139	ILE	0	-0.018	-0.001	24.940	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	140	ALA	0	0.043	0.015	28.421	0.010	0.010	0.000	0.000	0.000	0.000
140	A	141	PRO	0	0.020	0.022	26.706	-0.008	-0.008	0.000	0.000	0.000	0.000
141	A	142	THR	0	0.040	0.004	28.631	0.006	0.006	0.000	0.000	0.000	0.000
142	A	143	GLU	-1	-0.825	-0.889	27.696	-0.022	-0.022	0.000	0.000	0.000	0.000
143	A	144	ILE	0	-0.065	-0.036	30.678	0.008	0.008	0.000	0.000	0.000	0.000
144	A	145	ASN	0	-0.015	-0.021	33.414	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	146	GLU	-1	-0.828	-0.908	36.889	-0.012	-0.012	0.000	0.000	0.000	0.000
146	A	147	PRO	0	0.013	0.027	34.057	0.003	0.003	0.000	0.000	0.000	0.000
147	A	148	LEU	0	0.032	0.041	37.303	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	149	ILE	0	-0.038	-0.013	37.801	0.003	0.003	0.000	0.000	0.000	0.000
149	A	150	ASP	-1	-0.770	-0.862	39.833	0.025	0.025	0.000	0.000	0.000	0.000
150	A	151	LEU	0	0.054	0.017	40.887	0.003	0.003	0.000	0.000	0.000	0.000
151	A	152	GLY	0	0.072	0.026	42.947	0.000	0.000	0.000	0.000	0.000	0.000
152	A	153	ASN	0	-0.162	-0.092	44.967	0.002	0.002	0.000	0.000	0.000	0.000
153	A	154	GLU	-1	-0.747	-0.843	46.062	0.011	0.011	0.000	0.000	0.000	0.000
154	A	155	ILE	0	0.024	0.017	43.511	0.001	0.001	0.000	0.000	0.000	0.000
155	A	156	ARG	1	0.824	0.894	43.248	-0.009	-0.009	0.000	0.000	0.000	0.000
156	A	157	GLU	-1	-0.851	-0.923	42.341	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	158	PRO	0	-0.040	-0.018	37.964	0.001	0.001	0.000	0.000	0.000	0.000
158	A	159	LEU	0	-0.006	0.003	39.887	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	160	THR	0	-0.046	-0.022	38.151	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	161	LYS	1	0.894	0.919	35.333	0.023	0.023	0.000	0.000	0.000	0.000
161	A	162	HIS	1	0.803	0.911	31.980	0.031	0.031	0.000	0.000	0.000	0.000
162	A	163	VAL	0	0.057	0.045	29.979	0.002	0.002	0.000	0.000	0.000	0.000
163	A	164	VAL	0	-0.008	-0.020	24.608	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	165	GLY	0	0.022	0.014	25.025	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	166	ASP	-1	-0.907	-0.952	24.736	-0.092	-0.092	0.000	0.000	0.000	0.000
166	A	167	ASN	0	-0.078	-0.043	23.076	0.020	0.020	0.000	0.000	0.000	0.000
167	A	168	ILE	0	-0.011	-0.009	27.420	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	169	VAL	0	-0.015	-0.007	28.202	0.007	0.007	0.000	0.000	0.000	0.000
169	A	170	TYR	0	0.036	0.008	30.828	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	171	GLN	0	0.009	0.004	33.772	0.000	0.000	0.000	0.000	0.000	0.000
171	A	172	TYR	0	-0.040	-0.043	35.290	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	173	ILE	0	-0.021	-0.009	38.668	0.001	0.001	0.000	0.000	0.000	0.000
173	A	174	ILE	0	-0.027	-0.008	41.100	0.000	0.000	0.000	0.000	0.000	0.000
174	A	175	PRO	0	0.046	0.019	43.761	0.000	0.000	0.000	0.000	0.000	0.000
175	A	176	SER	0	0.022	0.019	44.217	0.003	0.003	0.000	0.000	0.000	0.000
176	A	177	ARG	1	0.836	0.909	44.239	-0.018	-0.018	0.000	0.000	0.000	0.000
177	A	178	SER	0	-0.012	0.010	44.223	0.002	0.002	0.000	0.000	0.000	0.000
178	A	179	ILE	0	0.019	0.010	41.738	0.002	0.002	0.000	0.000	0.000	0.000
179	A	180	LEU	0	0.016	0.023	38.665	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	181	ARG	1	0.899	0.944	39.841	-0.027	-0.027	0.000	0.000	0.000	0.000
181	A	182	TYR	0	-0.028	-0.052	33.264	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	183	ARG	1	0.843	0.921	36.186	-0.031	-0.031	0.000	0.000	0.000	0.000
183	A	184	PHE	0	0.009	0.007	33.198	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	185	ILE	0	-0.024	-0.004	36.980	0.004	0.004	0.000	0.000	0.000	0.000
185	A	186	PHE	0	0.022	0.008	32.753	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	187	ASN	0	0.018	0.003	37.694	0.005	0.005	0.000	0.000	0.000	0.000
187	A	188	TYR	0	0.044	0.017	30.997	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	189	ASN	0	-0.013	-0.010	33.405	0.000	0.000	0.000	0.000	0.000	0.000
189	A	190	ASP	-1	-0.890	-0.940	37.228	0.009	0.009	0.000	0.000	0.000	0.000
190	A	191	LYS	1	0.805	0.901	38.279	-0.032	-0.032	0.000	0.000	0.000	0.000
191	A	192	LYS	1	0.916	0.971	38.763	-0.025	-0.025	0.000	0.000	0.000	0.000
192	A	193	LEU	0	-0.032	-0.015	34.094	0.004	0.004	0.000	0.000	0.000	0.000
193	A	194	PHE	0	-0.004	-0.015	36.428	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	195	TYR	0	-0.016	-0.015	26.707	0.005	0.005	0.000	0.000	0.000	0.000
195	A	196	GLY	0	0.056	-0.003	32.809	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	197	ASP	-1	-0.820	-0.899	31.736	0.077	0.077	0.000	0.000	0.000	0.000
197	A	198	GLU	-1	-0.745	-0.839	30.229	0.070	0.070	0.000	0.000	0.000	0.000
198	A	199	GLY	0	0.003	0.010	29.039	0.008	0.008	0.000	0.000	0.000	0.000
199	A	200	VAL	0	0.015	0.007	29.599	-0.007	-0.007	0.000	0.000	0.000	0.000
200	A	201	SER	0	-0.029	-0.034	31.507	0.005	0.005	0.000	0.000	0.000	0.000
201	A	202	GLU	-1	-0.766	-0.881	34.588	0.034	0.034	0.000	0.000	0.000	0.000
202	A	203	ASN	0	-0.055	-0.035	37.795	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	204	SER	0	0.010	0.037	33.858	0.001	0.001	0.000	0.000	0.000	0.000
204	A	205	SER	0	-0.010	-0.025	35.561	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	206	TYR	0	-0.121	-0.081	36.285	0.000	0.000	0.000	0.000	0.000	0.000
206	A	207	ILE	0	0.023	0.026	32.123	0.004	0.004	0.000	0.000	0.000	0.000
207	A	208	VAL	0	-0.027	-0.026	35.728	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	209	VAL	0	0.011	0.012	34.643	0.004	0.004	0.000	0.000	0.000	0.000
209	A	210	ASN	0	0.007	0.002	37.413	-0.006	-0.006	0.000	0.000	0.000	0.000
210	A	211	SER	0	0.026	-0.007	38.785	0.001	0.001	0.000	0.000	0.000	0.000
211	A	212	LYS	1	0.926	0.958	40.402	-0.039	-0.039	0.000	0.000	0.000	0.000
212	A	213	TYR	0	0.025	-0.005	35.155	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	214	ILE	0	0.006	0.039	34.988	0.001	0.001	0.000	0.000	0.000	0.000
214	A	215	PRO	0	0.061	0.050	31.954	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	216	GLY	0	0.025	-0.013	35.152	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	217	VAL	0	-0.052	-0.015	37.436	0.002	0.002	0.000	0.000	0.000	0.000
217	A	218	ASP	-1	-0.845	-0.929	40.825	0.007	0.007	0.000	0.000	0.000	0.000
218	A	219	LYS	1	0.958	0.977	43.992	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	220	PRO	0	-0.018	-0.006	42.018	0.001	0.001	0.000	0.000	0.000	0.000
220	A	221	ARG	1	0.876	0.905	39.643	-0.005	-0.005	0.000	0.000	0.000	0.000
221	A	222	TRP	0	-0.025	-0.036	40.483	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	223	TYR	0	0.011	-0.012	36.101	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	224	MET	0	-0.070	0.014	36.853	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	225	GLY	0	0.055	0.025	39.182	0.001	0.001	0.000	0.000	0.000	0.000
225	A	226	THR	0	-0.057	-0.034	39.864	0.002	0.002	0.000	0.000	0.000	0.000
226	A	227	VAL	0	0.038	0.013	40.892	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	228	TYR	0	0.019	0.001	36.580	0.002	0.002	0.000	0.000	0.000	0.000
228	A	229	TYR	0	-0.049	-0.060	40.897	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	230	GLN	0	0.048	0.047	35.792	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	231	ILE	0	0.005	-0.006	40.190	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	232	PHE	0	0.051	0.017	37.839	0.000	0.000	0.000	0.000	0.000	0.000
232	A	233	ILE	0	0.016	0.001	41.380	0.000	0.000	0.000	0.000	0.000	0.000
233	A	234	ASP	-1	-0.707	-0.843	43.270	-0.044	-0.044	0.000	0.000	0.000	0.000
234	A	235	SER	0	-0.037	-0.033	43.801	0.001	0.001	0.000	0.000	0.000	0.000
235	A	236	PHE	0	-0.011	0.005	45.958	0.000	0.000	0.000	0.000	0.000	0.000
236	A	237	ASP	-1	-0.782	-0.896	47.707	-0.031	-0.031	0.000	0.000	0.000	0.000
237	A	238	ASN	0	-0.019	0.012	51.002	0.000	0.000	0.000	0.000	0.000	0.000
238	A	239	GLY	0	-0.015	-0.021	53.209	0.000	0.000	0.000	0.000	0.000	0.000
239	A	240	ASP	-1	-0.839	-0.903	54.945	-0.019	-0.019	0.000	0.000	0.000	0.000
240	A	241	PRO	0	-0.026	-0.022	55.869	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	242	ASN	0	-0.073	-0.049	57.526	0.000	0.000	0.000	0.000	0.000	0.000
242	A	243	ASN	0	-0.034	-0.019	52.044	0.001	0.001	0.000	0.000	0.000	0.000
243	A	244	ASP	-1	-0.860	-0.902	52.167	-0.033	-0.033	0.000	0.000	0.000	0.000
244	A	245	PRO	0	-0.022	-0.014	48.992	0.000	0.000	0.000	0.000	0.000	0.000
245	A	246	PRO	0	-0.009	0.010	50.001	0.000	0.000	0.000	0.000	0.000	0.000
246	A	247	ASN	0	-0.040	-0.020	50.639	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	248	ARG	1	0.747	0.843	49.660	0.033	0.033	0.000	0.000	0.000	0.000
248	A	249	ILE	0	-0.057	-0.006	45.466	0.000	0.000	0.000	0.000	0.000	0.000
249	A	250	LYS	1	0.944	0.963	48.905	0.045	0.045	0.000	0.000	0.000	0.000
250	A	251	LYS	1	0.962	0.984	49.092	0.038	0.038	0.000	0.000	0.000	0.000
251	A	252	THR	0	-0.071	-0.067	48.672	0.000	0.000	0.000	0.000	0.000	0.000
252	A	253	VAL	0	0.009	-0.002	47.455	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	254	PRO	0	-0.026	-0.006	43.894	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	255	ARG	1	0.802	0.875	42.115	0.056	0.056	0.000	0.000	0.000	0.000
255	A	256	GLU	-1	-0.746	-0.853	42.504	-0.055	-0.055	0.000	0.000	0.000	0.000
256	A	257	TYR	0	-0.006	-0.002	37.511	0.000	0.000	0.000	0.000	0.000	0.000
257	A	258	GLY	0	0.049	0.011	41.915	0.001	0.001	0.000	0.000	0.000	0.000
258	A	259	TYR	0	0.010	0.007	43.108	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	260	TYR	0	-0.025	-0.011	45.863	0.000	0.000	0.000	0.000	0.000	0.000
260	A	261	GLY	0	0.041	0.012	47.342	0.002	0.002	0.000	0.000	0.000	0.000
261	A	262	GLY	0	-0.062	-0.013	47.918	0.002	0.002	0.000	0.000	0.000	0.000
262	A	263	ASP	-1	-0.715	-0.855	47.608	-0.027	-0.027	0.000	0.000	0.000	0.000
263	A	264	LEU	0	0.005	-0.016	46.417	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	265	ALA	0	0.036	0.021	49.818	0.001	0.001	0.000	0.000	0.000	0.000
265	A	266	GLY	0	-0.004	0.001	51.378	0.000	0.000	0.000	0.000	0.000	0.000
266	A	267	ILE	0	-0.040	-0.032	45.932	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	268	MET	0	-0.003	0.008	50.351	0.001	0.001	0.000	0.000	0.000	0.000
268	A	269	LYS	1	0.786	0.885	53.364	0.028	0.028	0.000	0.000	0.000	0.000
269	A	270	HIS	1	0.803	0.898	52.241	0.029	0.029	0.000	0.000	0.000	0.000
270	A	271	ILE	0	0.032	0.008	52.055	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	272	ASP	-1	-0.838	-0.906	53.646	-0.026	-0.026	0.000	0.000	0.000	0.000
272	A	273	HIS	1	0.821	0.901	49.183	0.034	0.034	0.000	0.000	0.000	0.000
273	A	274	LEU	0	-0.002	0.008	47.705	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	275	GLU	-1	-0.782	-0.883	50.729	-0.018	-0.018	0.000	0.000	0.000	0.000
275	A	276	ASP	-1	-0.821	-0.874	53.279	-0.027	-0.027	0.000	0.000	0.000	0.000
276	A	277	LEU	0	-0.052	-0.021	46.794	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	278	GLY	0	0.030	0.020	49.943	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	279	VAL	0	-0.035	-0.027	45.604	0.000	0.000	0.000	0.000	0.000	0.000
279	A	280	GLU	-1	-0.716	-0.808	44.921	-0.021	-0.021	0.000	0.000	0.000	0.000
280	A	281	THR	0	-0.044	-0.016	40.534	0.003	0.003	0.000	0.000	0.000	0.000
281	A	282	ILE	0	0.040	0.032	42.028	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	283	TYR	0	-0.062	-0.066	34.702	0.000	0.000	0.000	0.000	0.000	0.000
283	A	284	LEU	0	-0.006	0.009	40.233	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	285	THR	0	-0.003	-0.010	37.041	0.000	0.000	0.000	0.000	0.000	0.000
285	A	286	PRO	0	-0.043	-0.012	35.710	0.003	0.003	0.000	0.000	0.000	0.000
286	A	287	ILE	0	0.041	0.013	38.589	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	288	PHE	0	0.003	0.007	37.452	0.001	0.001	0.000	0.000	0.000	0.000
288	A	289	SER	0	0.037	0.033	41.372	-0.004	-0.004	0.000	0.000	0.000	0.000
289	A	290	SER	0	0.020	-0.015	38.018	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	291	THR	0	-0.034	-0.017	38.443	0.000	0.000	0.000	0.000	0.000	0.000
291	A	292	SER	0	-0.046	-0.054	37.339	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	293	TYR	0	0.012	0.007	38.057	0.002	0.002	0.000	0.000	0.000	0.000
293	A	294	HIS	0	-0.010	-0.008	34.788	0.004	0.004	0.000	0.000	0.000	0.000
294	A	295	ARG	1	0.852	0.931	37.704	0.038	0.038	0.000	0.000	0.000	0.000
295	A	296	TYR	0	-0.018	-0.032	32.412	0.002	0.002	0.000	0.000	0.000	0.000
296	A	297	ASP	-1	-0.723	-0.831	32.828	-0.054	-0.054	0.000	0.000	0.000	0.000
297	A	298	THR	0	0.024	0.028	34.709	0.001	0.001	0.000	0.000	0.000	0.000
298	A	299	ILE	0	-0.020	-0.013	36.134	0.000	0.000	0.000	0.000	0.000	0.000
299	A	300	ASP	-1	-0.778	-0.878	38.746	-0.009	-0.009	0.000	0.000	0.000	0.000
300	A	301	TYR	0	-0.048	-0.037	32.707	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	302	LYS	1	0.837	0.906	39.618	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	303	SER	0	-0.030	-0.027	43.246	0.000	0.000	0.000	0.000	0.000	0.000
303	A	304	ILE	0	-0.018	-0.013	43.927	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	305	ASP	-1	-0.798	-0.905	43.682	-0.031	-0.031	0.000	0.000	0.000	0.000
305	A	306	LYS	1	0.947	0.977	45.674	0.028	0.028	0.000	0.000	0.000	0.000
306	A	307	TYR	0	0.009	0.010	46.393	0.001	0.001	0.000	0.000	0.000	0.000
307	A	308	LEU	0	-0.063	-0.023	43.888	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	309	GLY	0	0.056	0.036	48.609	0.000	0.000	0.000	0.000	0.000	0.000
309	A	310	THR	0	-0.020	-0.040	50.425	0.001	0.001	0.000	0.000	0.000	0.000
310	A	311	MET	0	-0.004	-0.011	47.563	0.000	0.000	0.000	0.000	0.000	0.000
311	A	312	GLU	-1	-0.827	-0.905	50.912	-0.012	-0.012	0.000	0.000	0.000	0.000
312	A	313	ASP	-1	-0.796	-0.868	52.283	-0.017	-0.017	0.000	0.000	0.000	0.000
313	A	314	PHE	0	0.007	0.010	44.689	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	315	GLU	-1	-0.793	-0.916	49.711	-0.010	-0.010	0.000	0.000	0.000	0.000
315	A	316	LYS	1	0.758	0.861	51.810	0.015	0.015	0.000	0.000	0.000	0.000
316	A	317	LEU	0	0.021	0.011	47.902	0.000	0.000	0.000	0.000	0.000	0.000
317	A	318	VAL	0	-0.021	-0.003	47.277	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	319	GLN	0	-0.002	0.002	49.934	0.000	0.000	0.000	0.000	0.000	0.000
319	A	320	VAL	0	0.023	0.014	53.450	0.000	0.000	0.000	0.000	0.000	0.000
320	A	321	LEU	0	0.010	0.012	47.577	0.000	0.000	0.000	0.000	0.000	0.000
321	A	322	HIS	1	0.845	0.905	46.987	0.011	0.011	0.000	0.000	0.000	0.000
322	A	323	SER	0	-0.070	-0.037	51.729	0.000	0.000	0.000	0.000	0.000	0.000
323	A	324	ARG	1	0.845	0.910	53.040	0.017	0.017	0.000	0.000	0.000	0.000
324	A	325	LYS	1	0.813	0.895	51.834	0.014	0.014	0.000	0.000	0.000	0.000
325	A	326	ILE	0	-0.040	0.001	47.062	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	327	LYS	1	0.847	0.921	44.062	0.011	0.011	0.000	0.000	0.000	0.000
327	A	328	ILE	0	-0.002	-0.010	43.702	-0.003	-0.003	0.000	0.000	0.000	0.000
328	A	329	VAL	0	-0.030	-0.004	37.301	0.002	0.002	0.000	0.000	0.000	0.000
329	A	330	LEU	0	0.016	0.013	39.028	-0.003	-0.003	0.000	0.000	0.000	0.000
330	A	331	ASP	-1	-0.711	-0.823	33.495	-0.048	-0.048	0.000	0.000	0.000	0.000
331	A	332	ILE	0	-0.013	0.005	32.944	0.002	0.002	0.000	0.000	0.000	0.000
332	A	333	THR	0	0.013	0.014	30.844	0.001	0.001	0.000	0.000	0.000	0.000
333	A	334	MET	0	0.004	0.014	29.053	0.004	0.004	0.000	0.000	0.000	0.000
334	A	335	HIS	0	-0.037	0.000	23.228	0.004	0.004	0.000	0.000	0.000	0.000
335	A	336	HIS	0	0.002	0.001	26.651	0.002	0.002	0.000	0.000	0.000	0.000
336	A	337	THR	0	0.027	0.033	28.940	0.002	0.002	0.000	0.000	0.000	0.000
337	A	338	ASN	0	0.026	0.020	32.013	-0.004	-0.004	0.000	0.000	0.000	0.000
338	A	339	PRO	0	0.015	0.000	32.958	0.004	0.004	0.000	0.000	0.000	0.000
339	A	340	CYS	0	-0.081	-0.006	35.133	0.001	0.001	0.000	0.000	0.000	0.000
340	A	341	ASN	0	-0.011	0.006	35.479	0.006	0.006	0.000	0.000	0.000	0.000
341	A	342	GLU	-1	-0.784	-0.881	37.644	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	343	LEU	0	0.017	0.003	34.935	0.002	0.002	0.000	0.000	0.000	0.000
343	A	344	PHE	0	-0.026	-0.013	30.304	0.002	0.002	0.000	0.000	0.000	0.000
344	A	345	VAL	0	0.022	0.006	35.146	0.000	0.000	0.000	0.000	0.000	0.000
345	A	346	LYS	1	0.845	0.915	38.263	0.000	0.000	0.000	0.000	0.000	0.000
346	A	347	ALA	0	-0.030	-0.009	32.961	0.002	0.002	0.000	0.000	0.000	0.000
347	A	348	LEU	0	-0.057	-0.039	33.106	0.000	0.000	0.000	0.000	0.000	0.000
348	A	349	ARG	1	0.731	0.842	36.010	0.012	0.012	0.000	0.000	0.000	0.000
349	A	350	GLU	-1	-0.950	-0.973	37.108	0.009	0.009	0.000	0.000	0.000	0.000
350	A	351	GLY	0	0.008	0.021	34.553	0.002	0.002	0.000	0.000	0.000	0.000
351	A	352	GLU	-1	-0.894	-0.961	28.490	0.015	0.015	0.000	0.000	0.000	0.000
352	A	353	ASN	0	-0.058	-0.044	31.017	0.003	0.003	0.000	0.000	0.000	0.000
353	A	354	SER	0	0.015	0.023	32.654	0.004	0.004	0.000	0.000	0.000	0.000
354	A	355	PRO	0	0.002	-0.018	32.993	0.002	0.002	0.000	0.000	0.000	0.000
355	A	356	TYR	0	0.083	0.029	33.324	0.001	0.001	0.000	0.000	0.000	0.000
356	A	357	TRP	0	0.035	0.033	27.852	-0.006	-0.006	0.000	0.000	0.000	0.000
357	A	358	GLU	-1	-0.907	-0.963	27.164	0.042	0.042	0.000	0.000	0.000	0.000
358	A	359	MET	0	-0.044	-0.001	28.616	0.006	0.006	0.000	0.000	0.000	0.000
359	A	360	PHE	0	0.010	-0.003	27.588	-0.002	-0.002	0.000	0.000	0.000	0.000
360	A	361	SER	0	-0.011	-0.007	21.684	0.011	0.011	0.000	0.000	0.000	0.000
361	A	362	PHE	0	-0.008	0.003	24.119	-0.016	-0.016	0.000	0.000	0.000	0.000
362	A	363	LEU	0	-0.055	-0.010	20.479	0.010	0.010	0.000	0.000	0.000	0.000
363	A	364	SER	0	0.023	0.000	23.565	0.008	0.008	0.000	0.000	0.000	0.000
364	A	365	PRO	0	0.020	0.016	25.967	-0.008	-0.008	0.000	0.000	0.000	0.000
365	A	366	PRO	0	-0.019	0.015	29.804	-0.004	-0.004	0.000	0.000	0.000	0.000
366	A	367	PRO	0	-0.005	-0.015	31.363	0.005	0.005	0.000	0.000	0.000	0.000
367	A	368	LYS	1	0.885	0.918	34.648	0.023	0.023	0.000	0.000	0.000	0.000
368	A	369	GLU	-1	-0.780	-0.883	37.483	-0.028	-0.028	0.000	0.000	0.000	0.000
369	A	370	ILE	0	-0.019	-0.006	33.497	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	371	VAL	0	0.037	0.023	34.496	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	372	GLU	-1	-0.738	-0.855	37.029	-0.015	-0.015	0.000	0.000	0.000	0.000
372	A	373	LEU	0	-0.078	-0.024	38.928	0.000	0.000	0.000	0.000	0.000	0.000
373	A	374	MET	0	-0.015	-0.018	33.003	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	375	LEU	0	0.025	0.010	38.627	0.000	0.000	0.000	0.000	0.000	0.000
375	A	376	LYS	1	0.932	0.978	40.927	0.032	0.032	0.000	0.000	0.000	0.000
376	A	377	TYR	0	-0.065	-0.043	40.758	0.000	0.000	0.000	0.000	0.000	0.000
377	A	378	ILE	0	-0.049	-0.039	36.874	-0.002	-0.002	0.000	0.000	0.000	0.000
378	A	379	ASP	-1	-0.851	-0.902	40.730	-0.013	-0.013	0.000	0.000	0.000	0.000
379	A	380	GLY	0	0.028	0.005	43.437	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	381	GLU	-1	-0.975	-0.981	46.390	-0.014	-0.014	0.000	0.000	0.000	0.000
381	A	382	GLU	-1	-0.957	-0.978	47.050	-0.027	-0.027	0.000	0.000	0.000	0.000
382	A	384	ARG	1	0.866	0.936	42.993	0.028	0.028	0.000	0.000	0.000	0.000
383	A	385	SER	0	0.063	-0.008	37.485	-0.003	-0.003	0.000	0.000	0.000	0.000
384	A	386	ARG	1	0.823	0.893	36.196	0.052	0.052	0.000	0.000	0.000	0.000
385	A	387	GLU	-1	-0.826	-0.902	39.933	-0.041	-0.041	0.000	0.000	0.000	0.000
386	A	388	LEU	0	0.022	0.022	35.149	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	389	TYR	0	0.010	-0.002	32.980	-0.002	-0.002	0.000	0.000	0.000	0.000
388	A	390	LYS	1	0.846	0.913	37.964	0.042	0.042	0.000	0.000	0.000	0.000
389	A	391	LEU	0	-0.018	-0.003	39.155	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	392	ASP	-1	-0.792	-0.887	37.803	-0.070	-0.070	0.000	0.000	0.000	0.000
391	A	393	TYR	0	0.030	0.016	31.004	-0.004	-0.004	0.000	0.000	0.000	0.000
392	A	394	PHE	0	0.005	-0.009	33.182	-0.005	-0.005	0.000	0.000	0.000	0.000
393	A	395	ARG	1	0.755	0.868	33.121	0.068	0.068	0.000	0.000	0.000	0.000
394	A	396	ASN	0	-0.037	-0.004	32.418	-0.008	-0.008	0.000	0.000	0.000	0.000
395	A	397	ASN	0	-0.035	-0.015	29.155	-0.004	-0.004	0.000	0.000	0.000	0.000
396	A	398	LYS	1	0.941	0.975	21.205	0.187	0.187	0.000	0.000	0.000	0.000
397	A	399	PRO	0	-0.001	0.008	25.862	0.006	0.006	0.000	0.000	0.000	0.000
398	A	400	PHE	0	0.011	0.010	25.746	-0.008	-0.008	0.000	0.000	0.000	0.000
399	A	401	TYR	0	-0.005	-0.030	25.082	0.010	0.010	0.000	0.000	0.000	0.000
400	A	402	GLU	-1	-0.776	-0.850	19.783	-0.034	-0.034	0.000	0.000	0.000	0.000
401	A	403	ALA	0	0.020	0.009	23.146	0.010	0.010	0.000	0.000	0.000	0.000
402	A	404	PHE	0	0.002	0.005	23.687	-0.016	-0.016	0.000	0.000	0.000	0.000
403	A	405	PHE	0	-0.007	-0.007	20.692	-0.002	-0.002	0.000	0.000	0.000	0.000
404	A	406	ASN	0	-0.058	-0.040	21.408	0.004	0.004	0.000	0.000	0.000	0.000
405	A	407	ILE	0	0.004	0.005	25.148	0.005	0.005	0.000	0.000	0.000	0.000
406	A	408	TRP	0	0.054	0.025	28.721	0.012	0.012	0.000	0.000	0.000	0.000
407	A	409	LEU	0	-0.038	-0.013	30.661	0.006	0.006	0.000	0.000	0.000	0.000
408	A	410	MET	0	-0.046	-0.016	28.836	0.001	0.001	0.000	0.000	0.000	0.000
409	A	411	ALA	0	0.045	0.031	27.788	-0.006	-0.006	0.000	0.000	0.000	0.000
410	A	412	LYS	1	0.831	0.919	19.538	0.036	0.036	0.000	0.000	0.000	0.000
411	A	413	PHE	0	0.010	-0.001	26.197	0.005	0.005	0.000	0.000	0.000	0.000
412	A	414	ASN	0	-0.002	0.004	24.243	0.007	0.007	0.000	0.000	0.000	0.000
413	A	415	HIS	0	-0.026	-0.035	22.339	0.009	0.009	0.000	0.000	0.000	0.000
414	A	416	ASP	-1	-0.778	-0.861	19.986	0.136	0.136	0.000	0.000	0.000	0.000
415	A	417	ASN	0	-0.026	-0.021	23.081	0.012	0.012	0.000	0.000	0.000	0.000
416	A	418	PRO	0	0.034	0.016	26.815	-0.009	-0.009	0.000	0.000	0.000	0.000
417	A	419	ARG	1	0.891	0.946	28.993	-0.047	-0.047	0.000	0.000	0.000	0.000
418	A	420	THR	0	0.006	0.004	27.989	-0.007	-0.007	0.000	0.000	0.000	0.000
419	A	421	VAL	0	-0.022	-0.012	28.399	-0.006	-0.006	0.000	0.000	0.000	0.000
420	A	422	ASP	-1	-0.881	-0.944	30.975	0.033	0.033	0.000	0.000	0.000	0.000
421	A	423	TYR	0	0.022	0.018	33.336	-0.005	-0.005	0.000	0.000	0.000	0.000
422	A	424	PHE	0	0.076	0.031	30.927	-0.004	-0.004	0.000	0.000	0.000	0.000
423	A	425	ILE	0	-0.034	0.010	33.508	-0.003	-0.003	0.000	0.000	0.000	0.000
424	A	426	ASP	-1	-0.862	-0.913	36.250	0.004	0.004	0.000	0.000	0.000	0.000
425	A	427	ILE	0	0.004	0.005	35.945	-0.002	-0.002	0.000	0.000	0.000	0.000
426	A	428	THR	0	-0.053	-0.045	36.229	-0.003	-0.003	0.000	0.000	0.000	0.000
427	A	429	LYS	1	0.892	0.955	38.675	-0.020	-0.020	0.000	0.000	0.000	0.000
428	A	430	PHE	0	0.072	0.044	41.901	-0.001	-0.001	0.000	0.000	0.000	0.000
429	A	431	TRP	0	0.025	-0.005	40.256	-0.002	-0.002	0.000	0.000	0.000	0.000
430	A	432	ILE	0	-0.013	0.003	40.387	-0.001	-0.001	0.000	0.000	0.000	0.000
431	A	433	ASP	-1	-0.943	-0.970	44.103	0.003	0.003	0.000	0.000	0.000	0.000
432	A	434	LYS	1	0.767	0.888	46.017	0.004	0.004	0.000	0.000	0.000	0.000
433	A	435	GLY	0	-0.017	-0.001	47.227	-0.002	-0.002	0.000	0.000	0.000	0.000
434	A	436	ILE	0	-0.056	-0.025	40.278	-0.001	-0.001	0.000	0.000	0.000	0.000
435	A	437	ASP	-1	-0.783	-0.877	42.757	-0.010	-0.010	0.000	0.000	0.000	0.000
436	A	438	GLY	0	0.038	0.000	38.612	0.002	0.002	0.000	0.000	0.000	0.000
437	A	439	PHE	0	-0.008	-0.006	34.573	-0.002	-0.002	0.000	0.000	0.000	0.000
438	A	440	ARG	1	0.740	0.836	29.918	0.059	0.059	0.000	0.000	0.000	0.000
439	A	441	ILE	0	0.013	-0.008	28.249	-0.001	-0.001	0.000	0.000	0.000	0.000
440	A	442	ASP	-1	-0.801	-0.927	29.150	-0.064	-0.064	0.000	0.000	0.000	0.000
441	A	443	VAL	0	-0.006	-0.014	23.444	0.005	0.005	0.000	0.000	0.000	0.000
442	A	444	ALA	0	0.040	0.023	24.388	0.005	0.005	0.000	0.000	0.000	0.000
443	A	445	MET	0	-0.057	-0.019	20.107	0.010	0.010	0.000	0.000	0.000	0.000
444	A	446	GLY	0	-0.015	-0.020	19.644	-0.003	-0.003	0.000	0.000	0.000	0.000
445	A	447	ILE	0	-0.053	-0.013	21.322	0.009	0.009	0.000	0.000	0.000	0.000
446	A	448	HIS	0	0.053	0.055	16.745	-0.018	-0.018	0.000	0.000	0.000	0.000
447	A	449	TYR	0	0.031	0.000	16.642	0.007	0.007	0.000	0.000	0.000	0.000
448	A	450	SER	0	-0.034	-0.034	20.938	-0.006	-0.006	0.000	0.000	0.000	0.000
449	A	451	TRP	0	-0.016	0.008	22.821	-0.007	-0.007	0.000	0.000	0.000	0.000
450	A	452	MET	0	0.021	0.012	24.206	-0.005	-0.005	0.000	0.000	0.000	0.000
451	A	453	LYS	1	0.871	0.930	24.978	-0.066	-0.066	0.000	0.000	0.000	0.000
452	A	454	GLN	0	-0.020	-0.025	25.697	-0.004	-0.004	0.000	0.000	0.000	0.000
453	A	455	TYR	0	0.023	-0.009	28.802	-0.005	-0.005	0.000	0.000	0.000	0.000
454	A	456	TYR	0	-0.026	-0.031	29.320	-0.003	-0.003	0.000	0.000	0.000	0.000
455	A	457	GLU	-1	-0.856	-0.922	29.827	0.047	0.047	0.000	0.000	0.000	0.000
456	A	458	TYR	0	0.060	0.048	32.304	-0.003	-0.003	0.000	0.000	0.000	0.000
457	A	459	ILE	0	0.014	0.010	34.304	-0.002	-0.002	0.000	0.000	0.000	0.000
458	A	460	LYS	1	0.765	0.871	33.860	-0.006	-0.006	0.000	0.000	0.000	0.000
459	A	461	ASN	0	-0.068	-0.049	35.103	0.000	0.000	0.000	0.000	0.000	0.000
460	A	462	THR	0	-0.065	-0.029	38.173	0.000	0.000	0.000	0.000	0.000	0.000
461	A	463	TYR	0	0.023	-0.002	39.356	-0.001	-0.001	0.000	0.000	0.000	0.000
462	A	464	PRO	0	0.011	0.013	39.249	-0.003	-0.003	0.000	0.000	0.000	0.000
463	A	465	ASP	-1	-0.888	-0.946	39.515	0.001	0.001	0.000	0.000	0.000	0.000
464	A	466	PHE	0	0.046	0.044	36.507	-0.003	-0.003	0.000	0.000	0.000	0.000
465	A	467	LEU	0	-0.049	-0.014	35.263	0.002	0.002	0.000	0.000	0.000	0.000
466	A	468	VAL	0	0.014	0.008	31.013	-0.001	-0.001	0.000	0.000	0.000	0.000
467	A	469	LEU	0	-0.007	-0.008	31.031	0.000	0.000	0.000	0.000	0.000	0.000
468	A	470	GLY	0	0.053	0.025	27.687	0.001	0.001	0.000	0.000	0.000	0.000
469	A	471	GLU	-1	-0.843	-0.928	26.456	-0.088	-0.088	0.000	0.000	0.000	0.000
470	A	472	LEU	0	-0.049	-0.024	22.878	0.001	0.001	0.000	0.000	0.000	0.000
471	A	473	ALA	0	0.024	0.013	21.610	-0.002	-0.002	0.000	0.000	0.000	0.000
472	A	474	GLU	-1	-0.796	-0.887	17.564	-0.190	-0.190	0.000	0.000	0.000	0.000
473	A	475	ASN	0	-0.017	-0.026	20.531	0.030	0.030	0.000	0.000	0.000	0.000
474	A	476	PRO	0	0.070	0.014	21.926	0.009	0.009	0.000	0.000	0.000	0.000
475	A	477	ARG	1	0.878	0.948	19.459	0.106	0.106	0.000	0.000	0.000	0.000
476	A	478	ILE	0	-0.079	-0.007	17.876	0.012	0.012	0.000	0.000	0.000	0.000
477	A	479	TYR	0	-0.018	-0.043	18.697	0.011	0.011	0.000	0.000	0.000	0.000
478	A	480	MET	0	-0.004	0.010	23.467	0.004	0.004	0.000	0.000	0.000	0.000
479	A	481	ASP	-1	-0.894	-0.931	25.430	0.025	0.025	0.000	0.000	0.000	0.000
480	A	482	TYR	0	-0.072	-0.036	21.173	0.013	0.013	0.000	0.000	0.000	0.000
481	A	483	PHE	0	0.068	0.028	24.238	-0.003	-0.003	0.000	0.000	0.000	0.000
482	A	484	ASP	-1	-0.781	-0.843	29.254	0.001	0.001	0.000	0.000	0.000	0.000
483	A	485	SER	0	-0.054	-0.066	31.493	-0.004	-0.004	0.000	0.000	0.000	0.000
484	A	486	ALA	0	0.049	0.026	27.094	0.002	0.002	0.000	0.000	0.000	0.000
485	A	487	MET	0	-0.022	0.022	28.695	-0.001	-0.001	0.000	0.000	0.000	0.000
486	A	488	ASN	0	0.006	0.014	27.939	-0.015	-0.015	0.000	0.000	0.000	0.000
487	A	489	TYR	0	0.011	-0.021	26.251	-0.003	-0.003	0.000	0.000	0.000	0.000
488	A	490	TYR	0	-0.017	-0.003	22.565	-0.014	-0.014	0.000	0.000	0.000	0.000
489	A	491	LEU	0	-0.015	-0.002	25.840	-0.006	-0.006	0.000	0.000	0.000	0.000
490	A	492	ARG	1	0.899	0.942	29.333	0.110	0.110	0.000	0.000	0.000	0.000
491	A	493	LYS	1	0.850	0.928	21.821	0.224	0.224	0.000	0.000	0.000	0.000
492	A	494	ALA	0	0.009	0.005	27.655	-0.003	-0.003	0.000	0.000	0.000	0.000
493	A	495	ILE	0	0.017	-0.001	28.902	0.002	0.002	0.000	0.000	0.000	0.000
494	A	496	LEU	0	0.022	0.008	30.901	0.003	0.003	0.000	0.000	0.000	0.000
495	A	497	GLU	-1	-0.794	-0.887	25.483	-0.193	-0.193	0.000	0.000	0.000	0.000
496	A	498	LEU	0	0.006	0.016	30.260	-0.001	-0.001	0.000	0.000	0.000	0.000
497	A	499	LEU	0	-0.016	-0.018	33.064	0.003	0.003	0.000	0.000	0.000	0.000
498	A	500	ILE	0	-0.040	-0.008	34.388	0.006	0.006	0.000	0.000	0.000	0.000
499	A	501	TYR	0	-0.043	-0.064	30.044	0.001	0.001	0.000	0.000	0.000	0.000
500	A	502	LYS	1	0.816	0.905	32.298	0.089	0.089	0.000	0.000	0.000	0.000
501	A	503	ARG	1	0.809	0.900	25.566	0.194	0.194	0.000	0.000	0.000	0.000
502	A	504	ILE	0	-0.038	-0.008	27.172	-0.009	-0.009	0.000	0.000	0.000	0.000
503	A	505	ASP	-1	-0.744	-0.868	30.168	-0.094	-0.094	0.000	0.000	0.000	0.000
504	A	506	LEU	0	-0.032	-0.018	32.181	-0.002	-0.002	0.000	0.000	0.000	0.000
505	A	507	ASN	0	0.007	-0.007	32.068	0.010	0.010	0.000	0.000	0.000	0.000
506	A	508	GLU	-1	-0.774	-0.873	26.044	-0.161	-0.161	0.000	0.000	0.000	0.000
507	A	509	PHE	0	-0.005	-0.002	28.925	0.001	0.001	0.000	0.000	0.000	0.000
508	A	510	ILE	0	0.009	-0.003	30.809	0.003	0.003	0.000	0.000	0.000	0.000
509	A	511	SER	0	0.031	0.027	26.047	0.009	0.009	0.000	0.000	0.000	0.000
510	A	512	ARG	1	0.727	0.840	25.140	0.166	0.166	0.000	0.000	0.000	0.000
511	A	513	ILE	0	0.058	0.034	27.217	0.003	0.003	0.000	0.000	0.000	0.000
512	A	514	ASN	0	-0.011	0.002	29.383	0.012	0.012	0.000	0.000	0.000	0.000
513	A	515	ASN	0	0.017	0.006	21.795	0.014	0.014	0.000	0.000	0.000	0.000
514	A	516	VAL	0	-0.031	0.003	24.603	-0.001	-0.001	0.000	0.000	0.000	0.000
515	A	517	TYR	0	-0.005	-0.032	26.795	0.010	0.010	0.000	0.000	0.000	0.000
516	A	518	ALA	0	-0.024	-0.018	28.563	0.008	0.008	0.000	0.000	0.000	0.000
517	A	519	TYR	0	0.006	0.001	23.380	0.001	0.001	0.000	0.000	0.000	0.000
518	A	520	ILE	0	-0.009	0.010	26.457	0.007	0.007	0.000	0.000	0.000	0.000
519	A	521	PRO	0	0.010	0.011	28.762	-0.002	-0.002	0.000	0.000	0.000	0.000
520	A	522	HIS	0	0.044	0.038	32.261	-0.005	-0.005	0.000	0.000	0.000	0.000
521	A	523	TYR	0	0.030	-0.010	33.988	-0.004	-0.004	0.000	0.000	0.000	0.000
522	A	524	LYS	1	0.876	0.941	30.331	-0.004	-0.004	0.000	0.000	0.000	0.000
523	A	525	ALA	0	0.007	-0.002	32.103	-0.005	-0.005	0.000	0.000	0.000	0.000
524	A	526	LEU	0	-0.034	-0.009	32.998	-0.004	-0.004	0.000	0.000	0.000	0.000
525	A	527	SER	0	0.011	0.008	33.917	0.000	0.000	0.000	0.000	0.000	0.000
526	A	528	LEU	0	-0.068	-0.003	29.037	-0.002	-0.002	0.000	0.000	0.000	0.000
527	A	529	TYR	0	0.077	0.045	32.494	0.001	0.001	0.000	0.000	0.000	0.000
528	A	530	ASN	0	0.017	0.009	32.818	-0.010	-0.010	0.000	0.000	0.000	0.000
529	A	531	MET	0	-0.019	-0.003	31.928	0.001	0.001	0.000	0.000	0.000	0.000
530	A	532	LEU	0	0.046	0.013	33.784	-0.005	-0.005	0.000	0.000	0.000	0.000
531	A	533	GLY	0	0.017	0.002	34.846	-0.007	-0.007	0.000	0.000	0.000	0.000
532	A	534	SER	0	-0.036	-0.042	32.182	0.004	0.004	0.000	0.000	0.000	0.000
533	A	535	HIS	1	0.947	0.992	32.085	0.065	0.065	0.000	0.000	0.000	0.000
534	A	536	ASP	-1	-0.812	-0.892	29.980	-0.084	-0.084	0.000	0.000	0.000	0.000
535	A	537	VAL	0	-0.093	-0.039	30.351	-0.010	-0.010	0.000	0.000	0.000	0.000
536	A	538	PRO	0	-0.002	-0.003	32.855	0.006	0.006	0.000	0.000	0.000	0.000
537	A	539	ARG	1	0.772	0.868	36.056	0.061	0.061	0.000	0.000	0.000	0.000
538	A	540	ILE	0	-0.006	-0.004	36.374	-0.003	-0.003	0.000	0.000	0.000	0.000
539	A	541	LYS	1	0.802	0.888	38.679	0.053	0.053	0.000	0.000	0.000	0.000
540	A	542	SER	0	0.011	-0.026	39.960	0.000	0.000	0.000	0.000	0.000	0.000
541	A	543	MET	0	-0.080	-0.018	34.117	-0.006	-0.006	0.000	0.000	0.000	0.000
542	A	544	VAL	0	-0.044	-0.022	37.918	-0.003	-0.003	0.000	0.000	0.000	0.000
543	A	545	GLN	0	-0.037	-0.013	40.175	0.003	0.003	0.000	0.000	0.000	0.000
544	A	546	ASN	0	0.027	0.017	43.383	0.005	0.005	0.000	0.000	0.000	0.000
545	A	547	ASN	0	0.057	0.008	44.717	0.000	0.000	0.000	0.000	0.000	0.000
546	A	548	LYS	1	0.871	0.937	46.870	0.051	0.051	0.000	0.000	0.000	0.000
547	A	549	LEU	0	0.004	-0.004	39.611	0.001	0.001	0.000	0.000	0.000	0.000
548	A	550	LEU	0	0.038	0.025	41.566	-0.001	-0.001	0.000	0.000	0.000	0.000
549	A	551	LYS	1	0.813	0.896	42.873	0.047	0.047	0.000	0.000	0.000	0.000
550	A	552	LEU	0	-0.012	0.002	41.725	0.002	0.002	0.000	0.000	0.000	0.000
551	A	553	MET	0	-0.017	-0.006	36.490	0.000	0.000	0.000	0.000	0.000	0.000
552	A	554	TYR	0	0.053	0.024	39.631	0.000	0.000	0.000	0.000	0.000	0.000
553	A	555	VAL	0	-0.020	-0.008	41.944	0.003	0.003	0.000	0.000	0.000	0.000
554	A	556	LEU	0	-0.013	-0.009	36.155	0.002	0.002	0.000	0.000	0.000	0.000
555	A	557	ILE	0	-0.018	-0.019	34.899	0.001	0.001	0.000	0.000	0.000	0.000
556	A	558	PHE	0	0.017	0.000	38.420	0.002	0.002	0.000	0.000	0.000	0.000
557	A	559	ALA	0	-0.029	0.004	40.576	0.003	0.003	0.000	0.000	0.000	0.000
558	A	560	LEU	0	-0.012	-0.008	33.926	0.002	0.002	0.000	0.000	0.000	0.000
559	A	561	PRO	0	-0.040	-0.002	34.882	0.002	0.002	0.000	0.000	0.000	0.000
560	A	562	GLY	0	0.004	-0.005	35.367	-0.004	-0.004	0.000	0.000	0.000	0.000
561	A	563	SER	0	0.010	0.015	36.359	0.004	0.004	0.000	0.000	0.000	0.000
562	A	564	PRO	0	-0.030	0.005	37.237	-0.004	-0.004	0.000	0.000	0.000	0.000
563	A	565	VAL	0	-0.037	-0.010	35.628	0.003	0.003	0.000	0.000	0.000	0.000
564	A	566	ILE	0	-0.044	-0.013	38.950	-0.003	-0.003	0.000	0.000	0.000	0.000
565	A	567	TYR	0	-0.030	-0.033	38.476	0.002	0.002	0.000	0.000	0.000	0.000
566	A	568	TYR	0	0.027	-0.006	40.594	-0.001	-0.001	0.000	0.000	0.000	0.000
567	A	569	GLY	0	0.072	0.034	43.801	-0.002	-0.002	0.000	0.000	0.000	0.000
568	A	570	ASP	-1	-0.853	-0.905	40.124	-0.065	-0.065	0.000	0.000	0.000	0.000
569	A	571	GLU	-1	-0.785	-0.870	43.846	-0.043	-0.043	0.000	0.000	0.000	0.000
570	A	572	ILE	0	-0.036	-0.011	46.557	0.002	0.002	0.000	0.000	0.000	0.000
571	A	573	GLY	0	0.024	0.009	46.125	0.000	0.000	0.000	0.000	0.000	0.000
572	A	574	LEU	0	0.017	0.012	44.842	-0.001	-0.001	0.000	0.000	0.000	0.000
573	A	575	GLU	-1	-0.806	-0.886	43.148	-0.069	-0.069	0.000	0.000	0.000	0.000
574	A	576	GLY	0	0.002	-0.010	41.584	0.003	0.003	0.000	0.000	0.000	0.000
575	A	577	GLY	0	0.002	-0.003	38.147	-0.003	-0.003	0.000	0.000	0.000	0.000
576	A	578	ARG	1	0.865	0.901	30.246	0.143	0.143	0.000	0.000	0.000	0.000
577	A	579	ASP	-1	-0.812	-0.876	33.596	-0.081	-0.081	0.000	0.000	0.000	0.000
578	A	580	PRO	0	0.038	0.017	35.566	-0.005	-0.005	0.000	0.000	0.000	0.000
579	A	581	ASP	-1	-0.763	-0.866	38.319	-0.068	-0.068	0.000	0.000	0.000	0.000
580	A	582	ASN	0	-0.051	-0.028	34.982	0.005	0.005	0.000	0.000	0.000	0.000
581	A	583	ARG	1	0.782	0.886	33.884	0.080	0.080	0.000	0.000	0.000	0.000
582	A	584	ARG	1	0.874	0.937	41.050	0.070	0.070	0.000	0.000	0.000	0.000
583	A	585	PRO	0	0.023	0.021	44.565	0.001	0.001	0.000	0.000	0.000	0.000
584	A	586	MET	0	-0.005	0.022	47.680	-0.002	-0.002	0.000	0.000	0.000	0.000
585	A	587	ILE	0	-0.003	0.004	48.703	0.002	0.002	0.000	0.000	0.000	0.000
586	A	588	TRP	0	-0.004	-0.026	50.275	0.001	0.001	0.000	0.000	0.000	0.000
587	A	589	ASP	-1	-0.852	-0.905	54.274	-0.033	-0.033	0.000	0.000	0.000	0.000
588	A	590	ARG	1	0.971	0.971	55.668	0.028	0.028	0.000	0.000	0.000	0.000
589	A	591	GLY	0	-0.019	-0.002	57.305	0.000	0.000	0.000	0.000	0.000	0.000
590	A	592	ASN	0	-0.085	-0.054	53.800	-0.002	-0.002	0.000	0.000	0.000	0.000
591	A	593	TRP	0	-0.045	-0.023	52.414	-0.001	-0.001	0.000	0.000	0.000	0.000
592	A	594	ASP	-1	-0.832	-0.909	49.328	-0.048	-0.048	0.000	0.000	0.000	0.000
593	A	595	LEU	0	0.006	-0.016	51.427	0.000	0.000	0.000	0.000	0.000	0.000
594	A	596	GLU	-1	-0.802	-0.867	52.139	-0.042	-0.042	0.000	0.000	0.000	0.000
595	A	597	LEU	0	-0.007	-0.007	45.390	0.000	0.000	0.000	0.000	0.000	0.000
596	A	598	TYR	0	-0.011	-0.028	49.001	0.000	0.000	0.000	0.000	0.000	0.000
597	A	599	GLU	-1	-0.748	-0.871	50.795	-0.029	-0.029	0.000	0.000	0.000	0.000
598	A	600	HIS	0	-0.030	0.020	45.679	0.003	0.003	0.000	0.000	0.000	0.000
599	A	601	ILE	0	0.007	0.002	44.986	0.001	0.001	0.000	0.000	0.000	0.000
600	A	602	LYS	1	0.828	0.905	47.792	0.030	0.030	0.000	0.000	0.000	0.000
601	A	603	LYS	1	0.762	0.916	50.586	0.034	0.034	0.000	0.000	0.000	0.000
602	A	604	LEU	0	-0.009	-0.003	44.663	0.001	0.001	0.000	0.000	0.000	0.000
603	A	605	ILE	0	0.014	0.013	46.203	0.001	0.001	0.000	0.000	0.000	0.000
604	A	606	ARG	1	0.826	0.883	48.155	0.030	0.030	0.000	0.000	0.000	0.000
605	A	607	ILE	0	0.001	0.008	48.460	0.002	0.002	0.000	0.000	0.000	0.000
606	A	608	TYR	0	0.025	-0.014	40.637	0.003	0.003	0.000	0.000	0.000	0.000
607	A	609	LYS	1	0.747	0.872	47.195	0.024	0.024	0.000	0.000	0.000	0.000
608	A	610	SER	0	-0.014	-0.012	49.832	0.002	0.002	0.000	0.000	0.000	0.000
609	A	611	CYS	0	-0.096	-0.025	48.534	0.002	0.002	0.000	0.000	0.000	0.000
610	A	612	ARG	1	0.957	0.975	47.232	0.012	0.012	0.000	0.000	0.000	0.000
611	A	613	SER	0	-0.047	-0.055	45.624	0.000	0.000	0.000	0.000	0.000	0.000
612	A	614	MET	0	-0.030	0.008	43.843	-0.001	-0.001	0.000	0.000	0.000	0.000
613	A	615	ARG	1	0.753	0.853	42.599	0.019	0.019	0.000	0.000	0.000	0.000
614	A	616	HIS	0	-0.013	-0.030	41.589	0.001	0.001	0.000	0.000	0.000	0.000
615	A	617	GLY	0	0.031	0.018	42.477	-0.002	-0.002	0.000	0.000	0.000	0.000
616	A	618	TYR	0	-0.077	-0.058	39.430	-0.003	-0.003	0.000	0.000	0.000	0.000
617	A	619	PHE	0	0.036	-0.005	34.280	-0.002	-0.002	0.000	0.000	0.000	0.000
618	A	620	LEU	0	-0.005	0.003	38.157	0.002	0.002	0.000	0.000	0.000	0.000
619	A	621	VAL	0	-0.019	-0.011	35.063	-0.001	-0.001	0.000	0.000	0.000	0.000
620	A	622	GLU	-1	-0.875	-0.937	37.055	-0.036	-0.036	0.000	0.000	0.000	0.000
621	A	623	ASN	0	-0.014	-0.031	36.342	0.001	0.001	0.000	0.000	0.000	0.000
622	A	624	LEU	0	-0.022	-0.003	39.113	0.001	0.001	0.000	0.000	0.000	0.000
623	A	625	GLY	0	0.078	0.052	41.007	0.002	0.002	0.000	0.000	0.000	0.000
624	A	626	SER	0	0.012	-0.015	42.114	0.000	0.000	0.000	0.000	0.000	0.000
625	A	627	ASN	0	-0.011	0.006	39.045	0.002	0.002	0.000	0.000	0.000	0.000
626	A	628	LEU	0	0.018	0.021	41.499	0.000	0.000	0.000	0.000	0.000	0.000
627	A	629	LEU	0	0.007	0.009	37.377	-0.001	-0.001	0.000	0.000	0.000	0.000
628	A	630	PHE	0	-0.002	-0.010	40.926	0.003	0.003	0.000	0.000	0.000	0.000
629	A	631	ILE	0	0.014	0.002	38.792	-0.002	-0.002	0.000	0.000	0.000	0.000
630	A	632	LYS	1	0.857	0.921	41.658	0.023	0.023	0.000	0.000	0.000	0.000
631	A	633	ARG	1	0.814	0.894	40.260	0.030	0.030	0.000	0.000	0.000	0.000
632	A	634	TRP	0	0.003	-0.006	41.183	0.000	0.000	0.000	0.000	0.000	0.000
633	A	635	ILE	0	0.027	0.008	44.117	0.000	0.000	0.000	0.000	0.000	0.000
634	A	636	ASN	0	-0.007	0.012	46.818	0.001	0.001	0.000	0.000	0.000	0.000
635	A	637	ASN	0	0.034	0.025	49.648	0.000	0.000	0.000	0.000	0.000	0.000
636	A	638	GLU	-1	-0.833	-0.893	49.802	-0.017	-0.017	0.000	0.000	0.000	0.000
637	A	639	GLU	-1	-0.779	-0.874	48.594	-0.018	-0.018	0.000	0.000	0.000	0.000
638	A	640	ILE	0	-0.015	-0.012	47.088	0.000	0.000	0.000	0.000	0.000	0.000
639	A	641	ILE	0	-0.031	-0.004	45.981	-0.001	-0.001	0.000	0.000	0.000	0.000
640	A	642	PHE	0	0.022	-0.003	43.612	0.000	0.000	0.000	0.000	0.000	0.000
641	A	643	LEU	0	-0.006	0.008	44.740	-0.001	-0.001	0.000	0.000	0.000	0.000
642	A	644	LEU	0	0.024	0.004	41.077	0.001	0.001	0.000	0.000	0.000	0.000
643	A	645	ASN	0	0.003	0.016	43.473	-0.004	-0.004	0.000	0.000	0.000	0.000
644	A	646	VAL	0	-0.003	-0.006	38.098	-0.001	-0.001	0.000	0.000	0.000	0.000
645	A	647	SER	0	-0.024	-0.024	40.049	-0.005	-0.005	0.000	0.000	0.000	0.000
646	A	648	SER	0	0.039	0.006	42.548	0.002	0.002	0.000	0.000	0.000	0.000
647	A	649	LYS	1	0.847	0.934	43.515	0.065	0.065	0.000	0.000	0.000	0.000
648	A	650	ASP	-1	-0.758	-0.873	47.563	-0.046	-0.046	0.000	0.000	0.000	0.000
649	A	651	ILE	0	-0.034	-0.009	45.828	-0.001	-0.001	0.000	0.000	0.000	0.000
650	A	652	SER	0	0.013	0.001	49.944	0.001	0.001	0.000	0.000	0.000	0.000
651	A	653	VAL	0	-0.009	-0.002	49.023	-0.001	-0.001	0.000	0.000	0.000	0.000
652	A	654	ASP	-1	-0.830	-0.897	51.558	-0.029	-0.029	0.000	0.000	0.000	0.000
653	A	655	LEU	0	-0.014	-0.006	51.273	0.000	0.000	0.000	0.000	0.000	0.000
654	A	656	LYS	1	0.861	0.934	53.941	0.023	0.023	0.000	0.000	0.000	0.000
655	A	657	LYS	1	0.836	0.894	55.199	0.025	0.025	0.000	0.000	0.000	0.000
656	A	658	LEU	0	0.103	0.071	57.734	0.001	0.001	0.000	0.000	0.000	0.000
657	A	659	GLY	0	-0.002	-0.016	57.470	-0.001	-0.001	0.000	0.000	0.000	0.000
658	A	660	LYS	1	0.963	0.973	51.157	0.024	0.024	0.000	0.000	0.000	0.000
659	A	661	TYR	0	-0.057	-0.046	49.626	0.000	0.000	0.000	0.000	0.000	0.000
660	A	662	SER	0	-0.024	-0.023	54.799	-0.001	-0.001	0.000	0.000	0.000	0.000
661	A	663	PHE	0	0.071	0.042	55.619	0.001	0.001	0.000	0.000	0.000	0.000
662	A	664	ASP	-1	-0.750	-0.859	54.157	-0.031	-0.031	0.000	0.000	0.000	0.000
663	A	665	ILE	0	0.007	-0.006	50.576	0.001	0.001	0.000	0.000	0.000	0.000
664	A	666	TYR	0	-0.017	-0.026	49.853	0.000	0.000	0.000	0.000	0.000	0.000
665	A	667	ASN	0	-0.111	-0.083	52.780	-0.001	-0.001	0.000	0.000	0.000	0.000
666	A	668	GLU	-1	-0.872	-0.909	56.553	-0.020	-0.020	0.000	0.000	0.000	0.000
667	A	669	LYS	1	0.878	0.931	56.811	0.029	0.029	0.000	0.000	0.000	0.000
668	A	670	ASN	0	-0.031	-0.017	58.868	-0.001	-0.001	0.000	0.000	0.000	0.000
669	A	679	VAL	0	0.016	0.011	53.595	0.001	0.001	0.000	0.000	0.000	0.000
670	A	680	LEU	0	-0.024	-0.031	53.589	-0.001	-0.001	0.000	0.000	0.000	0.000
671	A	681	LEU	0	-0.026	0.013	46.984	0.000	0.000	0.000	0.000	0.000	0.000
672	A	682	ARG	1	0.924	0.930	49.780	0.038	0.038	0.000	0.000	0.000	0.000
673	A	683	GLY	0	0.048	0.031	47.404	-0.001	-0.001	0.000	0.000	0.000	0.000
674	A	684	TYR	0	-0.013	-0.018	41.043	0.000	0.000	0.000	0.000	0.000	0.000
675	A	685	GLY	0	-0.018	0.000	45.472	0.001	0.001	0.000	0.000	0.000	0.000
676	A	686	PHE	0	-0.006	-0.015	45.736	-0.002	-0.002	0.000	0.000	0.000	0.000
677	A	687	LEU	0	-0.009	0.000	47.563	0.002	0.002	0.000	0.000	0.000	0.000
678	A	688	ILE	0	0.023	0.012	47.155	-0.001	-0.001	0.000	0.000	0.000	0.000
679	A	689	LEU	0	-0.025	-0.005	49.439	0.001	0.001	0.000	0.000	0.000	0.000
680	A	690	GLY	0	0.108	0.044	50.562	0.000	0.000	0.000	0.000	0.000	0.000
681	A	691	SER	0	-0.029	-0.024	52.986	0.000	0.000	0.000	0.000	0.000	0.000
682	A	692	LYS	1	0.884	0.961	54.458	0.015	0.015	0.000	0.000	0.000	0.000
683	A	693	PRO	0	0.026	0.019	55.647	-0.001	-0.001	0.000	0.000	0.000	0.000
684	A	695	ASN	0	-0.015	-0.008	53.878	0.001	0.001	0.000	0.000	0.000	0.000
685	A	696	ILE	0	0.040	0.039	52.575	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)