FMO DATABASE

FMODB ID: Z7Z7N

Calculation Name: 1AVC-A-Xray547

Preferred Name: Annexin A6

Target Type: SINGLE PROTEIN

Ligand Name: calcium ion

Ligand 3-letter code: CA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1AVC

Chain ID: A

ChEMBL ID: CHEMBL3308975

UniProt ID: P79134

Base Structure: X-ray

Registration Date: 2025-09-02

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	648
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-15015575.260737
FMO2-HF: Nuclear repulsion	14756530.518778
FMO2-HF: Total energy	-259044.741959
FMO2-MP2: Total energy	-259795.605865

3D Structure Molmil

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:10:TYR)

Summations of interaction energy for fragment #1(A:10:TYR)

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.
-198.323	-193.311	25.369	-11.415	-18.964	-0.072

Interaction energy analysis for fragmet #1(A:10:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.773 / q_NPA : 0.858

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	12	GLY	0	0.054	0.062	2.722	2.982	8.347	3.409	-3.488	-5.285	0.000
4	A	13	SER	0	-0.020	-0.042	2.685	-8.312	-8.256	1.431	0.949	-2.436	-0.018
5	A	14	ILE	0	-0.002	0.015	4.068	-0.064	1.072	0.001	-0.551	-0.586	-0.002
6	A	15	ARG	1	0.945	0.972	1.671	6.607	2.651	17.920	-7.528	-6.436	-0.061
7	A	16	ASP	-1	-0.814	-0.882	3.475	-23.828	-23.502	0.041	-0.040	-0.327	0.001
274	A	283	GLU	-1	-0.847	-0.923	2.298	-36.307	-34.457	2.529	-1.629	-2.750	0.009
275	A	284	LEU	0	-0.034	-0.015	3.344	0.733	0.738	0.040	0.890	-0.934	-0.001
278	A	287	LEU	0	-0.003	-0.006	4.338	2.571	2.741	-0.001	-0.013	-0.156	0.000
323	A	332	PHE	0	0.041	0.022	4.601	-3.641	-3.581	-0.001	-0.005	-0.054	0.000
8	A	17	PHE	0	-0.027	-0.020	6.739	-1.178	-1.178	0.000	0.000	0.000	0.000
9	A	18	PRO	0	-0.054	-0.031	9.677	0.311	0.311	0.000	0.000	0.000	0.000
10	A	19	ASP	-1	-0.907	-0.955	12.352	-14.784	-14.784	0.000	0.000	0.000	0.000
11	A	20	PHE	0	-0.026	-0.003	12.624	0.181	0.181	0.000	0.000	0.000	0.000
12	A	21	ASN	0	0.059	0.032	14.777	0.279	0.279	0.000	0.000	0.000	0.000
13	A	22	PRO	0	0.031	0.021	15.948	0.470	0.470	0.000	0.000	0.000	0.000
14	A	23	SER	0	0.008	-0.022	17.405	0.340	0.340	0.000	0.000	0.000	0.000
15	A	24	GLN	0	0.093	0.058	20.286	-0.092	-0.092	0.000	0.000	0.000	0.000
16	A	25	ASP	-1	-0.778	-0.861	15.442	-15.383	-15.383	0.000	0.000	0.000	0.000
17	A	26	ALA	0	0.000	-0.007	18.533	0.212	0.212	0.000	0.000	0.000	0.000
18	A	27	GLU	-1	-0.902	-0.964	20.499	-10.235	-10.235	0.000	0.000	0.000	0.000
19	A	28	THR	0	-0.077	-0.047	19.979	0.393	0.393	0.000	0.000	0.000	0.000
20	A	29	LEU	0	-0.030	-0.019	17.075	0.146	0.146	0.000	0.000	0.000	0.000
21	A	30	TYR	0	0.008	0.010	21.352	0.424	0.424	0.000	0.000	0.000	0.000
22	A	31	ASN	0	-0.032	-0.042	24.915	0.602	0.602	0.000	0.000	0.000	0.000
23	A	32	ALA	0	-0.026	0.004	22.648	0.297	0.297	0.000	0.000	0.000	0.000
24	A	33	MET	0	-0.037	-0.019	23.343	-0.064	-0.064	0.000	0.000	0.000	0.000
25	A	34	LYS	1	0.931	0.991	26.382	9.202	9.202	0.000	0.000	0.000	0.000
26	A	35	GLY	0	-0.020	-0.002	29.825	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	36	PHE	0	-0.021	-0.022	32.096	0.003	0.003	0.000	0.000	0.000	0.000
28	A	37	GLY	0	0.023	0.023	29.565	-0.037	-0.037	0.000	0.000	0.000	0.000
29	A	38	SER	0	0.057	0.012	24.766	-0.158	-0.158	0.000	0.000	0.000	0.000
30	A	39	ASP	-1	-0.888	-0.930	23.917	-11.148	-11.148	0.000	0.000	0.000	0.000
31	A	40	LYS	1	0.911	0.939	21.996	9.875	9.875	0.000	0.000	0.000	0.000
32	A	41	GLU	-1	-0.698	-0.825	19.905	-14.018	-14.018	0.000	0.000	0.000	0.000
33	A	42	ALA	0	-0.022	-0.004	19.185	-0.734	-0.734	0.000	0.000	0.000	0.000
34	A	43	ILE	0	-0.007	-0.003	18.234	-0.632	-0.632	0.000	0.000	0.000	0.000
35	A	44	ILE	0	-0.025	-0.019	15.850	-0.741	-0.741	0.000	0.000	0.000	0.000
36	A	45	ASN	0	-0.082	-0.054	14.346	-1.814	-1.814	0.000	0.000	0.000	0.000
37	A	46	LEU	0	-0.004	0.049	14.081	-1.021	-1.021	0.000	0.000	0.000	0.000
38	A	47	ILE	0	0.024	0.002	12.504	-1.142	-1.142	0.000	0.000	0.000	0.000
39	A	48	THR	0	-0.043	-0.024	10.123	-1.723	-1.723	0.000	0.000	0.000	0.000
40	A	49	SER	0	-0.067	-0.056	9.420	-1.780	-1.780	0.000	0.000	0.000	0.000
41	A	50	ARG	1	0.788	0.873	8.869	18.260	18.260	0.000	0.000	0.000	0.000
42	A	51	SER	0	0.008	-0.008	4.965	0.278	0.278	0.000	0.000	0.000	0.000
43	A	52	ASN	0	-0.013	-0.044	6.295	2.863	2.863	0.000	0.000	0.000	0.000
44	A	53	LYS	1	0.914	0.940	6.652	27.287	27.287	0.000	0.000	0.000	0.000
45	A	54	GLN	0	0.040	0.032	9.060	0.309	0.309	0.000	0.000	0.000	0.000
46	A	55	ARG	1	0.839	0.907	6.549	23.842	23.842	0.000	0.000	0.000	0.000
47	A	56	GLN	0	-0.043	-0.015	12.330	1.782	1.782	0.000	0.000	0.000	0.000
48	A	57	GLU	-1	-0.871	-0.939	14.008	-15.400	-15.400	0.000	0.000	0.000	0.000
49	A	58	ILE	0	-0.017	0.006	13.449	0.845	0.845	0.000	0.000	0.000	0.000
50	A	59	CYS	0	-0.029	-0.017	16.426	1.034	1.034	0.000	0.000	0.000	0.000
51	A	60	GLN	0	-0.028	-0.013	17.294	0.840	0.840	0.000	0.000	0.000	0.000
52	A	61	ASN	0	0.036	0.023	19.647	0.196	0.196	0.000	0.000	0.000	0.000
53	A	62	TYR	0	-0.029	-0.040	20.802	0.452	0.452	0.000	0.000	0.000	0.000
54	A	63	LYS	1	0.906	0.957	21.522	11.858	11.858	0.000	0.000	0.000	0.000
55	A	64	SER	0	-0.098	-0.053	24.211	0.374	0.374	0.000	0.000	0.000	0.000
56	A	65	LEU	0	0.001	-0.011	23.945	0.299	0.299	0.000	0.000	0.000	0.000
57	A	66	TYR	0	-0.004	-0.003	24.518	0.163	0.163	0.000	0.000	0.000	0.000
58	A	67	GLY	0	0.009	0.019	28.147	0.262	0.262	0.000	0.000	0.000	0.000
59	A	68	LYS	1	0.825	0.914	26.649	9.420	9.420	0.000	0.000	0.000	0.000
60	A	69	ASP	-1	-0.833	-0.921	23.019	-11.343	-11.343	0.000	0.000	0.000	0.000
61	A	70	LEU	0	0.042	0.015	18.120	0.105	0.105	0.000	0.000	0.000	0.000
62	A	71	ILE	0	0.039	0.013	17.338	-0.061	-0.061	0.000	0.000	0.000	0.000
63	A	72	ALA	0	-0.084	-0.035	21.191	0.167	0.167	0.000	0.000	0.000	0.000
64	A	73	ASP	-1	-0.731	-0.838	24.212	-9.616	-9.616	0.000	0.000	0.000	0.000
65	A	74	LEU	0	-0.010	-0.014	18.375	0.074	0.074	0.000	0.000	0.000	0.000
66	A	75	LYS	1	0.811	0.895	22.562	10.641	10.641	0.000	0.000	0.000	0.000
67	A	76	TYR	0	-0.070	-0.002	24.561	0.364	0.364	0.000	0.000	0.000	0.000
68	A	77	GLU	-1	-0.848	-0.936	25.272	-9.152	-9.152	0.000	0.000	0.000	0.000
69	A	78	LEU	0	-0.113	-0.057	20.598	-0.129	-0.129	0.000	0.000	0.000	0.000
70	A	79	THR	0	0.068	0.027	24.915	0.273	0.273	0.000	0.000	0.000	0.000
71	A	80	GLY	0	0.011	0.010	24.970	-0.191	-0.191	0.000	0.000	0.000	0.000
72	A	81	LYS	1	0.827	0.885	22.053	10.772	10.772	0.000	0.000	0.000	0.000
73	A	82	PHE	0	0.024	0.008	18.354	-0.494	-0.494	0.000	0.000	0.000	0.000
74	A	83	GLU	-1	-0.874	-0.917	19.341	-11.327	-11.327	0.000	0.000	0.000	0.000
75	A	84	ARG	1	0.796	0.858	19.462	12.001	12.001	0.000	0.000	0.000	0.000
76	A	85	LEU	0	-0.013	-0.005	13.896	-0.434	-0.434	0.000	0.000	0.000	0.000
77	A	86	ILE	0	-0.003	0.004	15.135	-0.824	-0.824	0.000	0.000	0.000	0.000
78	A	87	VAL	0	0.033	-0.005	15.527	-0.452	-0.452	0.000	0.000	0.000	0.000
79	A	88	GLY	0	-0.047	-0.028	15.464	-0.046	-0.046	0.000	0.000	0.000	0.000
80	A	89	LEU	0	-0.013	-0.010	9.647	-0.425	-0.425	0.000	0.000	0.000	0.000
81	A	90	MET	0	0.009	0.020	11.480	-1.114	-1.114	0.000	0.000	0.000	0.000
82	A	91	ARG	1	0.934	0.994	14.174	13.515	13.515	0.000	0.000	0.000	0.000
83	A	92	PRO	0	0.060	0.046	12.623	-1.026	-1.026	0.000	0.000	0.000	0.000
84	A	93	PRO	0	0.018	0.004	9.417	0.649	0.649	0.000	0.000	0.000	0.000
85	A	94	ALA	0	0.056	0.032	12.066	0.472	0.472	0.000	0.000	0.000	0.000
86	A	95	TYR	0	-0.025	-0.052	15.409	0.371	0.371	0.000	0.000	0.000	0.000
87	A	96	ALA	0	-0.070	-0.023	13.865	0.641	0.641	0.000	0.000	0.000	0.000
88	A	97	ASP	-1	-0.773	-0.859	14.746	-16.480	-16.480	0.000	0.000	0.000	0.000
89	A	98	ALA	0	0.035	0.014	17.001	0.617	0.617	0.000	0.000	0.000	0.000
90	A	99	LYS	1	0.768	0.874	18.892	11.864	11.864	0.000	0.000	0.000	0.000
91	A	100	GLU	-1	-0.787	-0.876	17.438	-12.789	-12.789	0.000	0.000	0.000	0.000
92	A	101	ILE	0	0.032	0.013	20.608	0.403	0.403	0.000	0.000	0.000	0.000
93	A	102	LYS	1	0.844	0.932	22.919	10.147	10.147	0.000	0.000	0.000	0.000
94	A	103	ASP	-1	-0.798	-0.886	23.140	-10.742	-10.742	0.000	0.000	0.000	0.000
95	A	104	ALA	0	-0.067	-0.021	24.220	0.299	0.299	0.000	0.000	0.000	0.000
96	A	105	ILE	0	0.042	0.024	26.149	0.211	0.211	0.000	0.000	0.000	0.000
97	A	106	SER	0	-0.046	-0.025	28.947	0.290	0.290	0.000	0.000	0.000	0.000
98	A	107	GLY	0	0.036	0.018	29.980	-0.171	-0.171	0.000	0.000	0.000	0.000
99	A	108	ILE	0	-0.066	-0.016	32.272	0.205	0.205	0.000	0.000	0.000	0.000
100	A	109	GLY	0	0.006	0.004	33.312	0.151	0.151	0.000	0.000	0.000	0.000
101	A	110	THR	0	0.056	0.029	29.424	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	111	ASP	-1	-0.889	-0.951	24.172	-11.463	-11.463	0.000	0.000	0.000	0.000
103	A	112	GLU	-1	-0.762	-0.899	25.989	-10.595	-10.595	0.000	0.000	0.000	0.000
104	A	113	LYS	1	0.901	0.957	24.396	10.022	10.022	0.000	0.000	0.000	0.000
105	A	114	CYS	0	-0.083	-0.022	21.497	-0.754	-0.754	0.000	0.000	0.000	0.000
106	A	115	LEU	0	0.024	0.012	21.561	-0.483	-0.483	0.000	0.000	0.000	0.000
107	A	116	ILE	0	-0.027	-0.012	23.091	-0.307	-0.307	0.000	0.000	0.000	0.000
108	A	117	GLU	-1	-0.838	-0.903	17.303	-15.354	-15.354	0.000	0.000	0.000	0.000
109	A	118	ILE	0	-0.020	0.006	17.356	-0.976	-0.976	0.000	0.000	0.000	0.000
110	A	119	LEU	0	0.024	0.007	18.563	-0.562	-0.562	0.000	0.000	0.000	0.000
111	A	120	ALA	0	0.013	0.015	20.982	0.003	0.003	0.000	0.000	0.000	0.000
112	A	121	SER	0	-0.041	-0.055	15.746	-0.753	-0.753	0.000	0.000	0.000	0.000
113	A	122	ARG	1	0.707	0.834	13.857	16.345	16.345	0.000	0.000	0.000	0.000
114	A	123	THR	0	0.034	0.006	12.788	0.713	0.713	0.000	0.000	0.000	0.000
115	A	124	ASN	0	0.017	-0.015	15.580	0.816	0.816	0.000	0.000	0.000	0.000
116	A	125	GLU	-1	-0.888	-0.944	13.571	-15.619	-15.619	0.000	0.000	0.000	0.000
117	A	126	GLN	0	-0.001	0.001	10.124	0.958	0.958	0.000	0.000	0.000	0.000
118	A	127	ILE	0	0.025	0.025	14.934	0.445	0.445	0.000	0.000	0.000	0.000
119	A	128	HIS	1	0.880	0.948	18.652	13.662	13.662	0.000	0.000	0.000	0.000
120	A	129	GLN	0	-0.027	-0.016	13.248	0.089	0.089	0.000	0.000	0.000	0.000
121	A	130	LEU	0	-0.019	0.006	17.668	0.416	0.416	0.000	0.000	0.000	0.000
122	A	131	VAL	0	0.006	-0.011	19.048	0.513	0.513	0.000	0.000	0.000	0.000
123	A	132	ALA	0	-0.028	-0.001	20.670	0.540	0.540	0.000	0.000	0.000	0.000
124	A	133	ALA	0	0.029	0.007	18.974	0.374	0.374	0.000	0.000	0.000	0.000
125	A	134	TYR	0	-0.072	-0.074	21.121	0.195	0.195	0.000	0.000	0.000	0.000
126	A	135	LYS	1	0.863	0.923	23.776	10.422	10.422	0.000	0.000	0.000	0.000
127	A	136	ASP	-1	-0.885	-0.901	23.296	-10.742	-10.742	0.000	0.000	0.000	0.000
128	A	137	ALA	0	-0.016	-0.013	22.523	0.272	0.272	0.000	0.000	0.000	0.000
129	A	138	TYR	0	-0.072	-0.047	21.960	0.183	0.183	0.000	0.000	0.000	0.000
130	A	139	GLU	-1	-0.935	-0.945	27.703	-8.357	-8.357	0.000	0.000	0.000	0.000
131	A	140	ARG	1	0.811	0.874	28.885	8.953	8.953	0.000	0.000	0.000	0.000
132	A	141	ASP	-1	-0.802	-0.915	28.519	-9.803	-9.803	0.000	0.000	0.000	0.000
133	A	142	LEU	0	0.012	0.009	23.694	0.096	0.096	0.000	0.000	0.000	0.000
134	A	143	GLU	-1	-0.861	-0.920	27.733	-9.604	-9.604	0.000	0.000	0.000	0.000
135	A	144	ALA	0	-0.004	0.005	29.617	0.188	0.188	0.000	0.000	0.000	0.000
136	A	145	ASP	-1	-0.760	-0.829	29.569	-8.956	-8.956	0.000	0.000	0.000	0.000
137	A	146	ILE	0	0.016	0.005	26.396	0.107	0.107	0.000	0.000	0.000	0.000
138	A	147	THR	0	-0.080	-0.043	30.286	0.135	0.135	0.000	0.000	0.000	0.000
139	A	148	GLY	0	-0.056	-0.017	33.665	0.240	0.240	0.000	0.000	0.000	0.000
140	A	149	ASP	-1	-0.872	-0.938	31.713	-8.657	-8.657	0.000	0.000	0.000	0.000
141	A	150	THR	0	-0.076	-0.043	30.188	-0.116	-0.116	0.000	0.000	0.000	0.000
142	A	151	SER	0	0.007	-0.009	33.590	0.099	0.099	0.000	0.000	0.000	0.000
143	A	152	GLY	0	0.006	-0.009	35.382	-0.158	-0.158	0.000	0.000	0.000	0.000
144	A	153	HIS	0	0.009	-0.002	34.805	-0.145	-0.145	0.000	0.000	0.000	0.000
145	A	154	PHE	0	0.053	0.026	28.308	-0.221	-0.221	0.000	0.000	0.000	0.000
146	A	155	ARG	1	0.984	1.017	30.609	8.090	8.090	0.000	0.000	0.000	0.000
147	A	156	LYS	1	0.836	0.915	31.077	8.246	8.246	0.000	0.000	0.000	0.000
148	A	157	MET	0	0.055	0.038	26.072	-0.045	-0.045	0.000	0.000	0.000	0.000
149	A	158	LEU	0	-0.016	-0.004	25.817	-0.405	-0.405	0.000	0.000	0.000	0.000
150	A	159	VAL	0	0.018	0.009	26.274	-0.352	-0.352	0.000	0.000	0.000	0.000
151	A	160	VAL	0	-0.005	-0.005	27.162	-0.132	-0.132	0.000	0.000	0.000	0.000
152	A	161	LEU	0	-0.034	-0.017	22.422	-0.257	-0.257	0.000	0.000	0.000	0.000
153	A	162	LEU	0	-0.021	-0.021	22.806	-0.488	-0.488	0.000	0.000	0.000	0.000
154	A	163	GLN	0	-0.066	-0.028	24.083	0.014	0.014	0.000	0.000	0.000	0.000
155	A	164	GLY	0	-0.023	-0.011	21.418	-0.127	-0.127	0.000	0.000	0.000	0.000
156	A	165	THR	0	-0.067	-0.058	22.036	-0.259	-0.259	0.000	0.000	0.000	0.000
157	A	166	ARG	1	0.806	0.918	20.718	13.527	13.527	0.000	0.000	0.000	0.000
158	A	167	GLU	-1	-0.831	-0.927	22.679	-11.645	-11.645	0.000	0.000	0.000	0.000
159	A	168	GLU	-1	-0.879	-0.948	17.908	-16.992	-16.992	0.000	0.000	0.000	0.000
160	A	169	ASP	-1	-0.892	-0.949	16.664	-16.920	-16.920	0.000	0.000	0.000	0.000
161	A	170	ASP	-1	-0.900	-0.954	19.290	-13.256	-13.256	0.000	0.000	0.000	0.000
162	A	171	VAL	0	-0.073	-0.030	21.346	-0.422	-0.422	0.000	0.000	0.000	0.000
163	A	172	VAL	0	0.036	0.031	22.590	0.484	0.484	0.000	0.000	0.000	0.000
164	A	173	SER	0	0.005	0.006	25.158	0.286	0.286	0.000	0.000	0.000	0.000
165	A	174	GLU	-1	-0.875	-0.960	27.717	-11.220	-11.220	0.000	0.000	0.000	0.000
166	A	175	ASP	-1	-0.918	-0.951	30.042	-8.786	-8.786	0.000	0.000	0.000	0.000
167	A	176	LEU	0	-0.039	-0.019	29.400	0.181	0.181	0.000	0.000	0.000	0.000
168	A	177	VAL	0	-0.001	0.012	26.896	-0.018	-0.018	0.000	0.000	0.000	0.000
169	A	178	GLN	0	-0.026	-0.042	29.650	0.270	0.270	0.000	0.000	0.000	0.000
170	A	179	GLN	0	-0.055	-0.016	32.939	0.139	0.139	0.000	0.000	0.000	0.000
171	A	180	ASP	-1	-0.695	-0.819	29.793	-10.200	-10.200	0.000	0.000	0.000	0.000
172	A	181	VAL	0	-0.054	-0.027	30.204	0.006	0.006	0.000	0.000	0.000	0.000
173	A	182	GLN	0	-0.016	-0.015	32.477	0.255	0.255	0.000	0.000	0.000	0.000
174	A	183	ASP	-1	-0.805	-0.890	34.777	-8.456	-8.456	0.000	0.000	0.000	0.000
175	A	184	LEU	0	-0.035	-0.031	29.765	0.095	0.095	0.000	0.000	0.000	0.000
176	A	185	TYR	0	-0.022	-0.002	34.408	0.124	0.124	0.000	0.000	0.000	0.000
177	A	186	GLU	-1	-0.936	-0.978	36.763	-7.403	-7.403	0.000	0.000	0.000	0.000
178	A	187	ALA	0	-0.047	-0.015	36.516	0.233	0.233	0.000	0.000	0.000	0.000
179	A	188	GLY	0	0.019	0.008	36.566	0.045	0.045	0.000	0.000	0.000	0.000
180	A	189	GLU	-1	-0.760	-0.837	36.765	-8.336	-8.336	0.000	0.000	0.000	0.000
181	A	190	LEU	0	-0.052	-0.007	38.635	0.205	0.205	0.000	0.000	0.000	0.000
182	A	191	LYS	1	0.806	0.903	41.507	7.715	7.715	0.000	0.000	0.000	0.000
183	A	192	TRP	0	-0.037	-0.002	42.375	0.082	0.082	0.000	0.000	0.000	0.000
184	A	193	GLY	0	-0.029	-0.012	40.680	0.126	0.126	0.000	0.000	0.000	0.000
185	A	194	THR	0	-0.035	-0.039	35.216	-0.111	-0.111	0.000	0.000	0.000	0.000
186	A	195	ASP	-1	-0.871	-0.929	38.689	-8.047	-8.047	0.000	0.000	0.000	0.000
187	A	196	GLU	-1	-0.852	-0.954	35.553	-8.371	-8.371	0.000	0.000	0.000	0.000
188	A	197	ALA	0	-0.065	-0.024	34.772	-0.275	-0.275	0.000	0.000	0.000	0.000
189	A	198	GLN	0	-0.002	-0.014	34.939	-0.465	-0.465	0.000	0.000	0.000	0.000
190	A	199	PHE	0	0.026	0.009	31.121	-0.377	-0.377	0.000	0.000	0.000	0.000
191	A	200	ILE	0	-0.056	-0.045	30.465	-0.397	-0.397	0.000	0.000	0.000	0.000
192	A	201	TYR	0	-0.023	0.005	29.999	-0.346	-0.346	0.000	0.000	0.000	0.000
193	A	202	ILE	0	0.069	0.047	28.848	-0.397	-0.397	0.000	0.000	0.000	0.000
194	A	203	LEU	0	0.008	-0.005	26.373	-0.478	-0.478	0.000	0.000	0.000	0.000
195	A	204	GLY	0	-0.013	0.001	25.325	-0.619	-0.619	0.000	0.000	0.000	0.000
196	A	205	ASN	0	-0.094	-0.056	25.279	-0.375	-0.375	0.000	0.000	0.000	0.000
197	A	206	ARG	1	0.835	0.901	25.592	10.103	10.103	0.000	0.000	0.000	0.000
198	A	207	SER	0	0.043	0.041	20.941	-0.425	-0.425	0.000	0.000	0.000	0.000
199	A	208	LYS	1	0.940	0.958	16.125	17.535	17.535	0.000	0.000	0.000	0.000
200	A	209	GLN	0	-0.073	-0.048	18.175	0.405	0.405	0.000	0.000	0.000	0.000
201	A	210	HIS	0	0.023	-0.004	19.503	-0.010	-0.010	0.000	0.000	0.000	0.000
202	A	211	LEU	0	-0.002	-0.009	22.511	0.315	0.315	0.000	0.000	0.000	0.000
203	A	212	ARG	1	0.862	0.938	13.586	19.755	19.755	0.000	0.000	0.000	0.000
204	A	213	LEU	0	0.067	0.038	21.510	0.269	0.269	0.000	0.000	0.000	0.000
205	A	214	VAL	0	0.015	0.017	23.947	0.471	0.471	0.000	0.000	0.000	0.000
206	A	215	PHE	0	-0.053	-0.043	22.554	0.368	0.368	0.000	0.000	0.000	0.000
207	A	216	ASP	-1	-0.883	-0.934	22.146	-13.555	-13.555	0.000	0.000	0.000	0.000
208	A	217	GLU	-1	-0.783	-0.875	25.582	-9.740	-9.740	0.000	0.000	0.000	0.000
209	A	218	TYR	0	-0.003	-0.006	28.781	0.466	0.466	0.000	0.000	0.000	0.000
210	A	219	LEU	0	-0.042	-0.019	26.748	0.325	0.325	0.000	0.000	0.000	0.000
211	A	220	LYS	1	0.811	0.899	29.242	10.425	10.425	0.000	0.000	0.000	0.000
212	A	221	THR	0	-0.092	-0.060	31.072	0.360	0.360	0.000	0.000	0.000	0.000
213	A	222	THR	0	0.002	0.012	33.491	0.387	0.387	0.000	0.000	0.000	0.000
214	A	223	GLY	0	-0.021	0.001	33.571	0.269	0.269	0.000	0.000	0.000	0.000
215	A	224	LYS	1	0.813	0.881	32.318	8.678	8.678	0.000	0.000	0.000	0.000
216	A	225	PRO	0	0.032	0.019	27.771	-0.056	-0.056	0.000	0.000	0.000	0.000
217	A	226	ILE	0	0.077	0.043	27.117	0.243	0.243	0.000	0.000	0.000	0.000
218	A	227	GLU	-1	-0.731	-0.853	25.402	-12.076	-12.076	0.000	0.000	0.000	0.000
219	A	228	ALA	0	-0.100	-0.057	29.584	0.181	0.181	0.000	0.000	0.000	0.000
220	A	229	SER	0	-0.016	-0.022	32.560	0.220	0.220	0.000	0.000	0.000	0.000
221	A	230	ILE	0	-0.013	0.010	29.591	0.104	0.104	0.000	0.000	0.000	0.000
222	A	231	ARG	1	0.771	0.866	28.134	10.762	10.762	0.000	0.000	0.000	0.000
223	A	232	GLY	0	-0.063	-0.027	34.322	0.173	0.173	0.000	0.000	0.000	0.000
224	A	233	GLU	-1	-0.833	-0.899	36.856	-7.641	-7.641	0.000	0.000	0.000	0.000
225	A	234	LEU	0	-0.022	-0.001	32.886	-0.016	-0.016	0.000	0.000	0.000	0.000
226	A	235	SER	0	0.010	-0.007	36.196	0.156	0.156	0.000	0.000	0.000	0.000
227	A	236	GLY	0	0.005	0.000	35.262	-0.146	-0.146	0.000	0.000	0.000	0.000
228	A	237	ASP	-1	-0.838	-0.922	30.533	-9.572	-9.572	0.000	0.000	0.000	0.000
229	A	238	PHE	0	0.028	0.002	30.203	-0.375	-0.375	0.000	0.000	0.000	0.000
230	A	239	GLU	-1	-0.795	-0.887	30.972	-9.482	-9.482	0.000	0.000	0.000	0.000
231	A	240	LYS	1	0.753	0.845	28.213	9.637	9.637	0.000	0.000	0.000	0.000
232	A	241	LEU	0	-0.014	-0.002	25.208	-0.478	-0.478	0.000	0.000	0.000	0.000
233	A	242	MET	0	0.029	0.027	26.107	-0.572	-0.572	0.000	0.000	0.000	0.000
234	A	243	LEU	0	0.002	-0.002	26.656	-0.387	-0.387	0.000	0.000	0.000	0.000
235	A	244	ALA	0	-0.043	-0.018	22.739	-0.550	-0.550	0.000	0.000	0.000	0.000
236	A	245	VAL	0	0.038	0.016	21.888	-0.783	-0.783	0.000	0.000	0.000	0.000
237	A	246	VAL	0	0.012	0.020	21.849	-0.592	-0.592	0.000	0.000	0.000	0.000
238	A	247	LYS	1	0.831	0.893	20.763	12.472	12.472	0.000	0.000	0.000	0.000
239	A	248	CYS	0	-0.062	-0.034	17.670	-1.077	-1.077	0.000	0.000	0.000	0.000
240	A	249	ILE	0	-0.060	-0.010	17.068	-1.011	-1.011	0.000	0.000	0.000	0.000
241	A	250	ARG	1	0.838	0.893	17.933	13.107	13.107	0.000	0.000	0.000	0.000
242	A	251	SER	0	-0.022	-0.047	13.733	-0.790	-0.790	0.000	0.000	0.000	0.000
243	A	252	THR	0	0.020	0.005	11.939	0.848	0.848	0.000	0.000	0.000	0.000
244	A	253	ALA	0	-0.007	0.004	11.170	0.503	0.503	0.000	0.000	0.000	0.000
245	A	254	GLU	-1	-0.806	-0.905	13.183	-15.019	-15.019	0.000	0.000	0.000	0.000
246	A	255	TYR	0	0.025	0.018	16.790	1.040	1.040	0.000	0.000	0.000	0.000
247	A	256	PHE	0	0.012	-0.025	13.709	0.833	0.833	0.000	0.000	0.000	0.000
248	A	257	ALA	0	0.014	0.020	15.857	0.561	0.561	0.000	0.000	0.000	0.000
249	A	258	GLU	-1	-0.826	-0.910	16.884	-12.750	-12.750	0.000	0.000	0.000	0.000
250	A	259	ARG	1	0.885	0.957	18.193	13.982	13.982	0.000	0.000	0.000	0.000
251	A	260	LEU	0	0.023	0.007	13.876	0.643	0.643	0.000	0.000	0.000	0.000
252	A	261	PHE	0	-0.013	0.004	18.553	0.664	0.664	0.000	0.000	0.000	0.000
253	A	262	LYS	1	0.777	0.861	21.510	12.387	12.387	0.000	0.000	0.000	0.000
254	A	263	ALA	0	-0.011	0.005	20.288	0.579	0.579	0.000	0.000	0.000	0.000
255	A	264	MET	0	-0.015	0.003	18.490	0.355	0.355	0.000	0.000	0.000	0.000
256	A	265	LYS	1	0.802	0.934	23.407	11.133	11.133	0.000	0.000	0.000	0.000
257	A	266	GLY	0	-0.020	-0.006	26.318	0.324	0.324	0.000	0.000	0.000	0.000
258	A	267	LEU	0	0.008	-0.005	28.355	-0.180	-0.180	0.000	0.000	0.000	0.000
259	A	268	GLY	0	0.004	0.017	28.605	0.220	0.220	0.000	0.000	0.000	0.000
260	A	269	THR	0	-0.007	-0.030	22.020	-0.009	-0.009	0.000	0.000	0.000	0.000
261	A	270	ARG	1	0.791	0.889	23.513	11.348	11.348	0.000	0.000	0.000	0.000
262	A	271	ASP	-1	-0.743	-0.855	21.251	-12.078	-12.078	0.000	0.000	0.000	0.000
263	A	272	ASN	0	0.026	0.011	19.797	-0.607	-0.607	0.000	0.000	0.000	0.000
264	A	273	THR	0	0.000	0.003	18.940	-0.247	-0.247	0.000	0.000	0.000	0.000
265	A	274	LEU	0	0.002	0.004	16.545	-0.757	-0.757	0.000	0.000	0.000	0.000
266	A	275	ILE	0	-0.021	-0.014	15.419	-0.940	-0.940	0.000	0.000	0.000	0.000
267	A	276	ARG	1	0.857	0.933	14.125	12.547	12.547	0.000	0.000	0.000	0.000
268	A	277	ILE	0	-0.002	0.023	13.082	-0.978	-0.978	0.000	0.000	0.000	0.000
269	A	278	MET	0	-0.020	-0.002	10.871	-1.477	-1.477	0.000	0.000	0.000	0.000
270	A	279	VAL	0	-0.001	-0.004	9.588	-1.625	-1.625	0.000	0.000	0.000	0.000
271	A	280	SER	0	-0.048	-0.037	8.746	-1.898	-1.898	0.000	0.000	0.000	0.000
272	A	281	ARG	1	0.859	0.894	8.330	22.737	22.737	0.000	0.000	0.000	0.000
273	A	282	SER	0	-0.027	-0.004	5.892	-3.180	-3.180	0.000	0.000	0.000	0.000
276	A	285	ASP	-1	-0.736	-0.852	5.461	-32.539	-32.539	0.000	0.000	0.000	0.000
277	A	286	MET	0	0.003	0.013	6.308	2.453	2.453	0.000	0.000	0.000	0.000
279	A	288	ASP	-1	-0.757	-0.864	7.292	-36.550	-36.550	0.000	0.000	0.000	0.000
280	A	289	ILE	0	-0.032	0.003	10.139	2.967	2.967	0.000	0.000	0.000	0.000
281	A	290	ARG	1	0.773	0.864	9.268	27.406	27.406	0.000	0.000	0.000	0.000
282	A	291	GLU	-1	-0.836	-0.919	9.846	-29.702	-29.702	0.000	0.000	0.000	0.000
283	A	292	ILE	0	0.034	0.036	13.484	1.865	1.865	0.000	0.000	0.000	0.000
284	A	293	PHE	0	-0.021	-0.016	15.771	1.480	1.480	0.000	0.000	0.000	0.000
285	A	294	ARG	1	0.842	0.903	16.794	17.327	17.327	0.000	0.000	0.000	0.000
286	A	295	THR	0	-0.045	-0.038	17.267	0.839	0.839	0.000	0.000	0.000	0.000
287	A	296	LYS	1	0.804	0.899	19.847	15.795	15.795	0.000	0.000	0.000	0.000
288	A	297	TYR	0	-0.050	-0.021	20.105	0.747	0.747	0.000	0.000	0.000	0.000
289	A	298	GLU	-1	-0.869	-0.944	22.623	-12.233	-12.233	0.000	0.000	0.000	0.000
290	A	299	LYS	0	-0.022	0.016	22.069	-0.007	-0.007	0.000	0.000	0.000	0.000
291	A	300	SER	0	0.030	0.008	16.745	-0.041	-0.041	0.000	0.000	0.000	0.000
292	A	301	LEU	0	0.042	0.019	12.605	0.623	0.623	0.000	0.000	0.000	0.000
293	A	302	TYR	0	-0.015	-0.032	14.077	0.690	0.690	0.000	0.000	0.000	0.000
294	A	303	SER	0	-0.047	-0.034	16.323	1.016	1.016	0.000	0.000	0.000	0.000
295	A	304	MET	0	-0.034	-0.004	19.607	0.670	0.670	0.000	0.000	0.000	0.000
296	A	305	ILE	0	0.090	0.033	15.155	0.669	0.669	0.000	0.000	0.000	0.000
297	A	306	LYS	1	0.869	0.957	19.255	13.620	13.620	0.000	0.000	0.000	0.000
298	A	307	ASN	0	-0.044	-0.040	20.889	0.501	0.501	0.000	0.000	0.000	0.000
299	A	308	ASP	-1	-0.798	-0.870	22.813	-11.196	-11.196	0.000	0.000	0.000	0.000
300	A	309	THR	0	-0.047	-0.022	20.277	0.127	0.127	0.000	0.000	0.000	0.000
301	A	310	SER	0	-0.008	-0.031	23.111	0.083	0.083	0.000	0.000	0.000	0.000
302	A	311	GLY	0	0.031	0.015	22.975	-0.203	-0.203	0.000	0.000	0.000	0.000
303	A	312	GLU	-1	-0.851	-0.937	20.237	-11.638	-11.638	0.000	0.000	0.000	0.000
304	A	313	TYR	0	-0.054	-0.035	18.740	-0.845	-0.845	0.000	0.000	0.000	0.000
305	A	314	LYS	1	0.908	0.970	17.937	11.585	11.585	0.000	0.000	0.000	0.000
306	A	315	LYS	1	0.839	0.901	17.503	13.377	13.377	0.000	0.000	0.000	0.000
307	A	316	THR	0	-0.003	-0.026	13.680	-0.855	-0.855	0.000	0.000	0.000	0.000
308	A	317	LEU	0	0.008	-0.009	13.192	-1.215	-1.215	0.000	0.000	0.000	0.000
309	A	318	LEU	0	-0.056	-0.020	13.462	-0.911	-0.911	0.000	0.000	0.000	0.000
310	A	319	LYS	1	0.912	0.960	11.770	18.507	18.507	0.000	0.000	0.000	0.000
311	A	320	LEU	0	-0.012	0.013	8.322	-1.701	-1.701	0.000	0.000	0.000	0.000
312	A	321	CYS	0	-0.067	-0.002	8.693	-2.234	-2.234	0.000	0.000	0.000	0.000
313	A	322	GLY	0	-0.002	-0.019	9.232	-2.790	-2.790	0.000	0.000	0.000	0.000
314	A	323	GLY	0	-0.031	0.005	10.441	0.620	0.620	0.000	0.000	0.000	0.000
315	A	324	ASP	-1	-0.864	-0.925	13.524	-13.843	-13.843	0.000	0.000	0.000	0.000
316	A	325	ASP	-1	-0.848	-0.921	15.924	-16.738	-16.738	0.000	0.000	0.000	0.000
317	A	326	ASP	-1	-0.823	-0.890	12.329	-23.396	-23.396	0.000	0.000	0.000	0.000
318	A	327	ALA	0	-0.011	-0.020	15.195	0.508	0.508	0.000	0.000	0.000	0.000
319	A	328	ALA	0	-0.019	-0.011	13.213	-1.224	-1.224	0.000	0.000	0.000	0.000
320	A	329	GLY	0	0.025	0.014	11.395	0.883	0.883	0.000	0.000	0.000	0.000
321	A	330	GLN	0	-0.050	-0.029	12.132	0.690	0.690	0.000	0.000	0.000	0.000
322	A	331	PHE	0	-0.063	-0.027	11.151	-2.155	-2.155	0.000	0.000	0.000	0.000
324	A	333	PRO	0	0.009	-0.013	7.363	1.915	1.915	0.000	0.000	0.000	0.000
325	A	334	GLU	-1	-0.777	-0.848	9.174	-22.209	-22.209	0.000	0.000	0.000	0.000
326	A	335	ALA	0	0.002	-0.011	10.504	2.300	2.300	0.000	0.000	0.000	0.000
327	A	336	ALA	0	0.019	0.021	12.315	1.894	1.894	0.000	0.000	0.000	0.000
328	A	337	GLN	0	0.002	0.013	13.703	1.076	1.076	0.000	0.000	0.000	0.000
329	A	338	VAL	0	0.013	0.000	15.123	1.376	1.376	0.000	0.000	0.000	0.000
330	A	339	ALA	0	-0.018	-0.008	16.582	1.219	1.219	0.000	0.000	0.000	0.000
331	A	340	TYR	0	-0.013	-0.006	18.150	1.034	1.034	0.000	0.000	0.000	0.000
332	A	341	GLN	0	0.014	-0.011	19.553	1.116	1.116	0.000	0.000	0.000	0.000
333	A	342	MET	0	-0.050	-0.015	19.697	0.909	0.909	0.000	0.000	0.000	0.000
334	A	343	TRP	0	-0.068	-0.050	22.566	1.033	1.033	0.000	0.000	0.000	0.000
335	A	344	GLU	-1	-0.861	-0.919	24.108	-11.345	-11.345	0.000	0.000	0.000	0.000
336	A	345	LEU	0	0.011	0.004	25.308	0.564	0.564	0.000	0.000	0.000	0.000
337	A	346	SER	0	-0.060	-0.044	27.148	0.548	0.548	0.000	0.000	0.000	0.000
338	A	347	ALA	0	-0.054	-0.031	28.764	0.412	0.412	0.000	0.000	0.000	0.000
339	A	348	VAL	0	-0.015	-0.002	29.436	0.393	0.393	0.000	0.000	0.000	0.000
340	A	349	ALA	0	-0.030	0.001	30.896	0.280	0.280	0.000	0.000	0.000	0.000
341	A	350	ARG	1	0.967	0.980	32.580	8.396	8.396	0.000	0.000	0.000	0.000
342	A	351	VAL	0	-0.048	-0.026	34.071	0.137	0.137	0.000	0.000	0.000	0.000
343	A	352	GLU	-1	-0.857	-0.902	36.877	-7.291	-7.291	0.000	0.000	0.000	0.000
344	A	353	LEU	0	-0.050	-0.018	38.516	-0.119	-0.119	0.000	0.000	0.000	0.000
345	A	354	LYS	1	0.871	0.909	41.487	7.671	7.671	0.000	0.000	0.000	0.000
346	A	355	GLY	0	0.054	0.040	43.548	-0.120	-0.120	0.000	0.000	0.000	0.000
347	A	356	THR	0	-0.074	-0.056	44.759	-0.015	-0.015	0.000	0.000	0.000	0.000
348	A	357	VAL	0	0.023	0.021	47.262	0.119	0.119	0.000	0.000	0.000	0.000
349	A	358	ARG	1	0.903	0.942	46.696	6.674	6.674	0.000	0.000	0.000	0.000
350	A	359	PRO	0	-0.055	-0.026	52.994	0.062	0.062	0.000	0.000	0.000	0.000
351	A	360	ALA	0	0.011	0.010	56.696	-0.019	-0.019	0.000	0.000	0.000	0.000
352	A	361	GLY	0	0.039	0.011	59.034	0.048	0.048	0.000	0.000	0.000	0.000
353	A	362	ASP	-1	-0.912	-0.962	61.304	-5.028	-5.028	0.000	0.000	0.000	0.000
354	A	363	PHE	0	-0.051	-0.018	62.454	0.053	0.053	0.000	0.000	0.000	0.000
355	A	364	ASN	0	0.068	0.029	64.493	0.082	0.082	0.000	0.000	0.000	0.000
356	A	365	PRO	0	0.071	0.036	66.286	0.002	0.002	0.000	0.000	0.000	0.000
357	A	366	ASP	-1	-0.833	-0.902	67.769	-4.522	-4.522	0.000	0.000	0.000	0.000
358	A	367	ALA	0	-0.038	-0.019	69.252	0.058	0.058	0.000	0.000	0.000	0.000
359	A	368	ASP	-1	-0.722	-0.836	64.293	-5.105	-5.105	0.000	0.000	0.000	0.000
360	A	369	ALA	0	0.002	-0.002	66.988	-0.009	-0.009	0.000	0.000	0.000	0.000
361	A	370	LYS	1	0.877	0.927	68.891	4.479	4.479	0.000	0.000	0.000	0.000
362	A	371	ALA	0	0.002	0.013	67.173	0.038	0.038	0.000	0.000	0.000	0.000
363	A	372	LEU	0	0.052	0.015	63.352	-0.004	-0.004	0.000	0.000	0.000	0.000
364	A	373	ARG	1	0.887	0.959	67.086	4.472	4.472	0.000	0.000	0.000	0.000
365	A	374	LYS	1	0.776	0.879	67.245	4.829	4.829	0.000	0.000	0.000	0.000
366	A	375	ALA	0	-0.010	-0.009	65.744	0.034	0.034	0.000	0.000	0.000	0.000
367	A	376	MET	0	0.012	0.026	66.303	-0.055	-0.055	0.000	0.000	0.000	0.000
368	A	377	LYS	1	0.902	0.966	68.638	4.381	4.381	0.000	0.000	0.000	0.000
369	A	378	GLY	0	0.022	0.012	71.825	0.001	0.001	0.000	0.000	0.000	0.000
370	A	379	LEU	0	-0.019	-0.009	70.483	0.009	0.009	0.000	0.000	0.000	0.000
371	A	380	GLY	0	0.012	0.010	67.463	-0.046	-0.046	0.000	0.000	0.000	0.000
372	A	381	THR	0	0.015	0.025	63.217	0.046	0.046	0.000	0.000	0.000	0.000
373	A	382	ASP	-1	-0.821	-0.904	64.442	-5.004	-5.004	0.000	0.000	0.000	0.000
374	A	383	GLU	-1	-0.867	-0.973	59.352	-5.430	-5.430	0.000	0.000	0.000	0.000
375	A	384	ASP	-1	-0.839	-0.918	58.360	-5.562	-5.562	0.000	0.000	0.000	0.000
376	A	385	THR	0	-0.002	-0.010	60.250	-0.024	-0.024	0.000	0.000	0.000	0.000
377	A	386	ILE	0	-0.023	-0.014	59.951	-0.022	-0.022	0.000	0.000	0.000	0.000
378	A	387	ILE	0	-0.009	0.000	55.294	-0.063	-0.063	0.000	0.000	0.000	0.000
379	A	388	ASP	-1	-0.842	-0.904	57.474	-5.624	-5.624	0.000	0.000	0.000	0.000
380	A	389	ILE	0	-0.043	-0.008	58.991	0.003	0.003	0.000	0.000	0.000	0.000
381	A	390	ILE	0	-0.026	-0.022	56.764	-0.061	-0.061	0.000	0.000	0.000	0.000
382	A	391	THR	0	-0.055	-0.046	53.356	-0.087	-0.087	0.000	0.000	0.000	0.000
383	A	392	HIS	0	-0.031	0.002	54.046	-0.200	-0.200	0.000	0.000	0.000	0.000
384	A	393	ARG	1	0.810	0.870	56.346	5.487	5.487	0.000	0.000	0.000	0.000
385	A	394	SER	0	0.052	0.039	54.653	-0.055	-0.055	0.000	0.000	0.000	0.000
386	A	395	ASN	0	0.014	-0.022	53.806	0.228	0.228	0.000	0.000	0.000	0.000
387	A	396	ALA	0	0.027	0.002	56.001	0.107	0.107	0.000	0.000	0.000	0.000
388	A	397	GLN	0	0.032	0.027	58.553	0.046	0.046	0.000	0.000	0.000	0.000
389	A	398	ARG	1	0.834	0.913	53.301	6.104	6.104	0.000	0.000	0.000	0.000
390	A	399	GLN	0	-0.022	-0.029	57.917	0.191	0.191	0.000	0.000	0.000	0.000
391	A	400	GLN	0	0.021	0.006	61.915	0.120	0.120	0.000	0.000	0.000	0.000
392	A	401	ILE	0	0.017	0.019	62.170	0.112	0.112	0.000	0.000	0.000	0.000
393	A	402	ARG	1	0.874	0.936	61.092	5.375	5.375	0.000	0.000	0.000	0.000
394	A	403	GLN	0	0.010	0.008	65.161	0.123	0.123	0.000	0.000	0.000	0.000
395	A	404	THR	0	0.014	0.026	68.142	0.117	0.117	0.000	0.000	0.000	0.000
396	A	405	PHE	0	-0.019	-0.022	68.633	0.083	0.083	0.000	0.000	0.000	0.000
397	A	406	LYS	1	0.873	0.927	69.241	4.791	4.791	0.000	0.000	0.000	0.000
398	A	407	SER	0	-0.048	-0.032	71.700	0.087	0.087	0.000	0.000	0.000	0.000
399	A	408	HIS	1	0.771	0.861	73.648	4.489	4.489	0.000	0.000	0.000	0.000
400	A	409	PHE	0	-0.009	-0.010	71.928	0.063	0.063	0.000	0.000	0.000	0.000
401	A	410	GLY	0	0.037	0.035	75.360	0.035	0.035	0.000	0.000	0.000	0.000
402	A	411	ARG	1	0.791	0.867	71.475	4.492	4.492	0.000	0.000	0.000	0.000
403	A	412	ASP	-1	-0.808	-0.906	66.481	-4.962	-4.962	0.000	0.000	0.000	0.000
404	A	413	LEU	0	0.055	0.032	64.383	-0.004	-0.004	0.000	0.000	0.000	0.000
405	A	414	MET	0	0.012	0.011	59.317	-0.040	-0.040	0.000	0.000	0.000	0.000
406	A	415	ALA	0	-0.071	-0.027	63.857	-0.052	-0.052	0.000	0.000	0.000	0.000
407	A	416	ASP	-1	-0.768	-0.864	66.277	-4.649	-4.649	0.000	0.000	0.000	0.000
408	A	417	LEU	0	0.070	0.008	60.965	-0.019	-0.019	0.000	0.000	0.000	0.000
409	A	418	LYS	1	0.833	0.910	61.190	5.144	5.144	0.000	0.000	0.000	0.000
410	A	419	SER	0	-0.025	0.000	62.752	-0.003	-0.003	0.000	0.000	0.000	0.000
411	A	420	GLU	-1	-0.910	-0.949	65.002	-4.772	-4.772	0.000	0.000	0.000	0.000
412	A	421	LEU	0	-0.032	-0.002	58.803	-0.041	-0.041	0.000	0.000	0.000	0.000
413	A	422	SER	0	0.017	0.000	59.088	-0.009	-0.009	0.000	0.000	0.000	0.000
414	A	423	GLY	0	0.035	0.010	55.332	-0.067	-0.067	0.000	0.000	0.000	0.000
415	A	424	ASP	-1	-0.813	-0.902	50.526	-6.333	-6.333	0.000	0.000	0.000	0.000
416	A	425	LEU	0	0.021	0.011	52.468	-0.072	-0.072	0.000	0.000	0.000	0.000
417	A	426	ALA	0	0.009	0.021	54.741	0.010	0.010	0.000	0.000	0.000	0.000
418	A	427	ARG	1	0.798	0.884	49.458	6.465	6.465	0.000	0.000	0.000	0.000
419	A	428	LEU	0	0.012	0.005	50.182	-0.044	-0.044	0.000	0.000	0.000	0.000
420	A	429	ILE	0	0.017	0.015	52.764	-0.010	-0.010	0.000	0.000	0.000	0.000
421	A	430	LEU	0	-0.029	-0.033	56.175	0.041	0.041	0.000	0.000	0.000	0.000
422	A	431	GLY	0	-0.018	-0.023	53.077	0.006	0.006	0.000	0.000	0.000	0.000
423	A	432	LEU	0	0.027	0.017	51.467	-0.005	-0.005	0.000	0.000	0.000	0.000
424	A	433	MET	0	-0.010	0.002	54.488	0.025	0.025	0.000	0.000	0.000	0.000
425	A	434	MET	0	-0.045	0.002	55.560	0.096	0.096	0.000	0.000	0.000	0.000
426	A	435	PRO	0	0.036	0.030	55.356	-0.096	-0.096	0.000	0.000	0.000	0.000
427	A	436	PRO	0	0.035	0.012	50.448	-0.009	-0.009	0.000	0.000	0.000	0.000
428	A	437	ALA	0	0.051	0.031	51.623	-0.073	-0.073	0.000	0.000	0.000	0.000
429	A	438	HIS	0	0.003	-0.020	52.845	-0.037	-0.037	0.000	0.000	0.000	0.000
430	A	439	TYR	0	-0.044	0.001	48.624	-0.023	-0.023	0.000	0.000	0.000	0.000
431	A	440	ASP	-1	-0.738	-0.855	47.759	-6.947	-6.947	0.000	0.000	0.000	0.000
432	A	441	ALA	0	0.019	0.017	50.170	-0.063	-0.063	0.000	0.000	0.000	0.000
433	A	442	LYS	1	0.937	0.970	52.706	6.015	6.015	0.000	0.000	0.000	0.000
434	A	443	GLN	0	-0.065	-0.039	48.148	-0.060	-0.060	0.000	0.000	0.000	0.000
435	A	444	LEU	0	0.025	0.013	46.622	-0.056	-0.056	0.000	0.000	0.000	0.000
436	A	445	LYS	1	0.852	0.926	49.757	5.821	5.821	0.000	0.000	0.000	0.000
437	A	446	LYS	1	0.734	0.835	51.154	5.975	5.975	0.000	0.000	0.000	0.000
438	A	447	ALA	0	-0.045	-0.013	46.715	-0.014	-0.014	0.000	0.000	0.000	0.000
439	A	448	MET	0	0.017	0.040	48.196	-0.113	-0.113	0.000	0.000	0.000	0.000
440	A	449	GLU	-1	-0.801	-0.858	50.759	-5.724	-5.724	0.000	0.000	0.000	0.000
441	A	450	GLY	0	-0.011	-0.001	52.317	-0.056	-0.056	0.000	0.000	0.000	0.000
442	A	451	ALA	0	-0.021	-0.018	51.883	0.033	0.033	0.000	0.000	0.000	0.000
443	A	452	GLY	0	0.011	0.011	47.731	-0.076	-0.076	0.000	0.000	0.000	0.000
444	A	453	THR	0	-0.001	-0.021	45.055	0.064	0.064	0.000	0.000	0.000	0.000
445	A	454	ASP	-1	-0.833	-0.906	43.241	-7.505	-7.505	0.000	0.000	0.000	0.000
446	A	455	GLU	-1	-0.835	-0.932	40.275	-7.710	-7.710	0.000	0.000	0.000	0.000
447	A	456	LYS	1	0.824	0.904	37.739	7.821	7.821	0.000	0.000	0.000	0.000
448	A	457	ALA	0	-0.033	-0.019	40.042	-0.112	-0.112	0.000	0.000	0.000	0.000
449	A	458	LEU	0	0.004	-0.002	43.125	0.023	0.023	0.000	0.000	0.000	0.000
450	A	459	ILE	0	0.025	0.010	36.831	0.011	0.011	0.000	0.000	0.000	0.000
451	A	460	GLU	-1	-0.809	-0.853	39.400	-7.981	-7.981	0.000	0.000	0.000	0.000
452	A	461	ILE	0	-0.017	-0.007	40.429	-0.018	-0.018	0.000	0.000	0.000	0.000
453	A	462	LEU	0	0.028	0.003	42.476	-0.007	-0.007	0.000	0.000	0.000	0.000
454	A	463	ALA	0	0.045	0.037	36.843	-0.023	-0.023	0.000	0.000	0.000	0.000
455	A	464	THR	0	-0.056	-0.015	37.836	-0.258	-0.258	0.000	0.000	0.000	0.000
456	A	465	ARG	1	0.757	0.856	39.917	7.327	7.327	0.000	0.000	0.000	0.000
457	A	466	THR	0	-0.019	-0.018	42.404	-0.038	-0.038	0.000	0.000	0.000	0.000
458	A	467	ASN	0	0.000	-0.023	44.024	0.031	0.031	0.000	0.000	0.000	0.000
459	A	468	ALA	0	0.050	0.028	46.307	0.130	0.130	0.000	0.000	0.000	0.000
460	A	469	GLU	-1	-0.869	-0.919	44.957	-7.123	-7.123	0.000	0.000	0.000	0.000
461	A	470	ILE	0	0.030	0.019	44.797	0.150	0.150	0.000	0.000	0.000	0.000
462	A	471	GLN	0	-0.009	0.004	48.363	0.231	0.231	0.000	0.000	0.000	0.000
463	A	472	ALA	0	-0.030	-0.013	51.557	0.151	0.151	0.000	0.000	0.000	0.000
464	A	473	ILE	0	-0.037	-0.020	48.255	0.127	0.127	0.000	0.000	0.000	0.000
465	A	474	ASN	0	-0.056	-0.049	50.025	0.147	0.147	0.000	0.000	0.000	0.000
466	A	475	LYS	1	0.900	0.970	53.528	5.525	5.525	0.000	0.000	0.000	0.000
467	A	476	ALA	0	0.028	0.007	55.043	0.094	0.094	0.000	0.000	0.000	0.000
468	A	477	TYR	0	0.011	-0.006	52.979	0.034	0.034	0.000	0.000	0.000	0.000
469	A	478	LYS	1	0.879	0.947	56.279	5.427	5.427	0.000	0.000	0.000	0.000
470	A	479	GLU	-1	-0.944	-0.977	59.100	-5.235	-5.235	0.000	0.000	0.000	0.000
471	A	480	ASP	-1	-0.874	-0.927	58.392	-5.488	-5.488	0.000	0.000	0.000	0.000
472	A	481	TYR	0	-0.036	-0.041	55.954	0.070	0.070	0.000	0.000	0.000	0.000
473	A	482	HIS	0	-0.028	0.007	59.420	-0.053	-0.053	0.000	0.000	0.000	0.000
474	A	483	LYS	1	0.836	0.916	56.533	5.807	5.807	0.000	0.000	0.000	0.000
475	A	484	THR	0	0.021	0.013	55.534	-0.071	-0.071	0.000	0.000	0.000	0.000
476	A	485	LEU	0	0.042	0.022	49.067	-0.005	-0.005	0.000	0.000	0.000	0.000
477	A	486	GLU	-1	-0.866	-0.931	51.011	-6.389	-6.389	0.000	0.000	0.000	0.000
478	A	487	ASP	-1	-0.809	-0.900	52.078	-5.795	-5.795	0.000	0.000	0.000	0.000
479	A	488	ALA	0	-0.076	-0.015	52.946	0.050	0.050	0.000	0.000	0.000	0.000
480	A	489	LEU	0	0.085	0.024	46.725	-0.035	-0.035	0.000	0.000	0.000	0.000
481	A	490	SER	0	-0.089	-0.070	49.436	-0.060	-0.060	0.000	0.000	0.000	0.000
482	A	491	SER	0	-0.040	-0.033	51.151	0.097	0.097	0.000	0.000	0.000	0.000
483	A	492	ASP	-1	-0.837	-0.889	49.154	-6.557	-6.557	0.000	0.000	0.000	0.000
484	A	493	THR	0	-0.009	-0.007	45.568	-0.169	-0.169	0.000	0.000	0.000	0.000
485	A	494	SER	0	-0.006	-0.028	45.864	0.080	0.080	0.000	0.000	0.000	0.000
486	A	495	GLY	0	0.029	0.010	43.174	-0.163	-0.163	0.000	0.000	0.000	0.000
487	A	496	HIS	0	0.069	0.020	38.526	0.188	0.188	0.000	0.000	0.000	0.000
488	A	497	PHE	0	0.075	0.047	39.630	-0.021	-0.021	0.000	0.000	0.000	0.000
489	A	498	LYS	1	0.919	0.996	41.198	6.586	6.586	0.000	0.000	0.000	0.000
490	A	499	ARG	1	0.855	0.913	39.748	7.916	7.916	0.000	0.000	0.000	0.000
491	A	500	ILE	0	0.036	0.018	37.127	0.064	0.064	0.000	0.000	0.000	0.000
492	A	501	LEU	0	0.016	0.009	41.065	0.043	0.043	0.000	0.000	0.000	0.000
493	A	502	ILE	0	-0.002	-0.010	43.293	0.088	0.088	0.000	0.000	0.000	0.000
494	A	503	SER	0	0.005	0.009	41.935	0.133	0.133	0.000	0.000	0.000	0.000
495	A	504	LEU	0	-0.007	0.006	38.908	0.045	0.045	0.000	0.000	0.000	0.000
496	A	505	ALA	0	-0.013	-0.012	43.069	0.083	0.083	0.000	0.000	0.000	0.000
497	A	506	THR	0	-0.015	-0.016	45.653	0.179	0.179	0.000	0.000	0.000	0.000
498	A	507	GLY	0	-0.027	-0.013	46.055	0.133	0.133	0.000	0.000	0.000	0.000
499	A	508	ASN	0	-0.038	-0.013	46.030	0.168	0.168	0.000	0.000	0.000	0.000
500	A	509	ARG	1	0.832	0.920	36.930	8.348	8.348	0.000	0.000	0.000	0.000
501	A	510	GLU	-1	-0.799	-0.892	40.200	-7.887	-7.887	0.000	0.000	0.000	0.000
502	A	511	GLU	-1	-0.876	-0.940	41.134	-7.167	-7.167	0.000	0.000	0.000	0.000
503	A	512	GLY	0	-0.025	0.001	41.677	-0.003	-0.003	0.000	0.000	0.000	0.000
504	A	513	GLY	0	0.007	0.001	38.261	-0.164	-0.164	0.000	0.000	0.000	0.000
505	A	514	GLU	-1	-0.834	-0.894	32.130	-9.881	-9.881	0.000	0.000	0.000	0.000
506	A	515	ASP	-1	-0.792	-0.897	35.188	-8.419	-8.419	0.000	0.000	0.000	0.000
507	A	516	ARG	1	0.812	0.867	31.161	9.568	9.568	0.000	0.000	0.000	0.000
508	A	517	GLU	-1	-0.968	-0.964	32.345	-8.672	-8.672	0.000	0.000	0.000	0.000
509	A	518	ARG	1	0.906	0.939	33.679	7.979	7.979	0.000	0.000	0.000	0.000
510	A	519	ALA	0	-0.004	0.007	30.662	-0.231	-0.231	0.000	0.000	0.000	0.000
511	A	520	ARG	1	0.847	0.890	26.250	11.002	11.002	0.000	0.000	0.000	0.000
512	A	521	GLU	-1	-0.909	-0.939	29.458	-9.146	-9.146	0.000	0.000	0.000	0.000
513	A	522	ASP	-1	-0.797	-0.897	31.572	-9.264	-9.264	0.000	0.000	0.000	0.000
514	A	523	ALA	0	-0.032	-0.021	26.248	-0.166	-0.166	0.000	0.000	0.000	0.000
515	A	524	GLN	0	0.050	0.012	26.996	-0.108	-0.108	0.000	0.000	0.000	0.000
516	A	525	VAL	0	-0.049	-0.024	28.570	0.010	0.010	0.000	0.000	0.000	0.000
517	A	526	ALA	0	-0.057	-0.036	27.161	0.006	0.006	0.000	0.000	0.000	0.000
518	A	527	ALA	0	-0.023	-0.006	24.612	-0.360	-0.360	0.000	0.000	0.000	0.000
519	A	528	GLU	-1	-0.917	-0.961	25.646	-10.116	-10.116	0.000	0.000	0.000	0.000
520	A	529	ILE	0	-0.114	-0.055	28.073	0.195	0.195	0.000	0.000	0.000	0.000
521	A	530	LEU	-1	-0.941	-0.953	20.501	-13.407	-13.407	0.000	0.000	0.000	0.000
522	A	545	THR	0	0.015	-0.011	36.919	-0.006	-0.006	0.000	0.000	0.000	0.000
523	A	546	ARG	1	0.939	0.981	34.443	9.079	9.079	0.000	0.000	0.000	0.000
524	A	547	PHE	0	0.124	0.062	29.159	0.104	0.104	0.000	0.000	0.000	0.000
525	A	548	MET	0	-0.020	-0.001	34.359	-0.001	-0.001	0.000	0.000	0.000	0.000
526	A	549	MET	0	0.011	-0.001	37.095	0.110	0.110	0.000	0.000	0.000	0.000
527	A	550	ILE	0	0.029	0.044	32.540	0.125	0.125	0.000	0.000	0.000	0.000
528	A	551	LEU	0	0.033	0.016	31.199	0.068	0.068	0.000	0.000	0.000	0.000
529	A	552	CYS	0	-0.076	-0.035	35.147	0.075	0.075	0.000	0.000	0.000	0.000
530	A	553	THR	0	-0.021	-0.017	38.683	0.237	0.237	0.000	0.000	0.000	0.000
531	A	554	ARG	1	0.792	0.879	35.070	8.807	8.807	0.000	0.000	0.000	0.000
532	A	555	SER	0	0.041	0.021	37.630	-0.102	-0.102	0.000	0.000	0.000	0.000
533	A	556	TYR	0	-0.050	-0.044	35.037	-0.188	-0.188	0.000	0.000	0.000	0.000
534	A	557	PRO	0	-0.004	-0.013	33.552	-0.301	-0.301	0.000	0.000	0.000	0.000
535	A	558	ASP	-1	-0.775	-0.888	32.724	-9.570	-9.570	0.000	0.000	0.000	0.000
536	A	559	LEU	0	-0.040	-0.010	31.761	-0.314	-0.314	0.000	0.000	0.000	0.000
537	A	560	ARG	1	0.897	0.953	28.837	9.468	9.468	0.000	0.000	0.000	0.000
538	A	561	ARG	1	0.858	0.930	27.028	10.435	10.435	0.000	0.000	0.000	0.000
539	A	562	VAL	0	0.019	0.007	27.762	-0.400	-0.400	0.000	0.000	0.000	0.000
540	A	563	PHE	0	-0.011	-0.024	25.294	-0.355	-0.355	0.000	0.000	0.000	0.000
541	A	564	GLN	0	-0.002	-0.006	23.463	-0.291	-0.291	0.000	0.000	0.000	0.000
542	A	565	GLU	-1	-0.779	-0.866	23.031	-12.676	-12.676	0.000	0.000	0.000	0.000
543	A	566	PHE	0	0.014	0.005	21.900	-0.326	-0.326	0.000	0.000	0.000	0.000
544	A	567	VAL	0	-0.014	-0.002	17.939	-0.556	-0.556	0.000	0.000	0.000	0.000
545	A	568	LYS	1	0.784	0.886	18.564	12.428	12.428	0.000	0.000	0.000	0.000
546	A	569	MET	0	-0.046	-0.012	20.016	0.016	0.016	0.000	0.000	0.000	0.000
547	A	570	THR	0	-0.033	-0.019	19.949	-0.242	-0.242	0.000	0.000	0.000	0.000
548	A	571	ASN	0	-0.026	-0.011	12.438	-0.227	-0.227	0.000	0.000	0.000	0.000
549	A	572	TYR	-1	-0.790	-0.896	15.583	-20.187	-20.187	0.000	0.000	0.000	0.000
550	A	573	ASP	-1	-0.803	-0.910	18.169	-13.490	-13.490	0.000	0.000	0.000	0.000
551	A	574	VAL	0	0.040	0.018	20.766	0.019	0.019	0.000	0.000	0.000	0.000
552	A	575	GLU	-1	-0.895	-0.956	22.620	-12.211	-12.211	0.000	0.000	0.000	0.000
553	A	576	HIS	0	-0.032	-0.021	17.747	0.813	0.813	0.000	0.000	0.000	0.000
554	A	577	THR	0	0.045	0.033	22.008	-0.176	-0.176	0.000	0.000	0.000	0.000
555	A	578	ILE	0	-0.017	-0.011	24.402	0.383	0.383	0.000	0.000	0.000	0.000
556	A	579	LYS	1	0.804	0.897	23.186	13.908	13.908	0.000	0.000	0.000	0.000
557	A	580	LYS	1	0.851	0.957	18.015	16.605	16.605	0.000	0.000	0.000	0.000
558	A	581	GLU	-1	-0.872	-0.925	24.772	-10.483	-10.483	0.000	0.000	0.000	0.000
559	A	582	MET	0	-0.091	-0.018	28.228	0.656	0.656	0.000	0.000	0.000	0.000
560	A	583	SER	0	-0.011	-0.032	29.541	-0.315	-0.315	0.000	0.000	0.000	0.000
561	A	584	GLY	0	0.009	0.010	31.685	0.307	0.307	0.000	0.000	0.000	0.000
562	A	585	ASP	-1	-0.817	-0.921	34.013	-8.598	-8.598	0.000	0.000	0.000	0.000
563	A	586	VAL	0	-0.052	-0.033	34.559	0.013	0.013	0.000	0.000	0.000	0.000
564	A	587	ARG	1	0.973	1.004	26.205	11.422	11.422	0.000	0.000	0.000	0.000
565	A	588	ASP	-1	-0.899	-0.949	31.973	-10.176	-10.176	0.000	0.000	0.000	0.000
566	A	589	VAL	0	-0.037	-0.029	33.651	0.068	0.068	0.000	0.000	0.000	0.000
567	A	590	PHE	0	0.005	0.001	31.581	0.070	0.070	0.000	0.000	0.000	0.000
568	A	591	VAL	0	0.032	0.018	28.322	-0.141	-0.141	0.000	0.000	0.000	0.000
569	A	592	ALA	0	-0.015	0.000	30.659	-0.075	-0.075	0.000	0.000	0.000	0.000
570	A	593	ILE	0	-0.011	-0.010	33.528	0.060	0.060	0.000	0.000	0.000	0.000
571	A	594	VAL	0	0.025	0.017	27.033	0.018	0.018	0.000	0.000	0.000	0.000
572	A	595	GLN	0	0.009	-0.011	28.739	0.104	0.104	0.000	0.000	0.000	0.000
573	A	596	SER	0	-0.048	-0.029	30.582	0.088	0.088	0.000	0.000	0.000	0.000
574	A	597	VAL	0	-0.013	-0.006	30.901	0.182	0.182	0.000	0.000	0.000	0.000
575	A	598	LYS	1	0.883	0.966	22.791	13.490	13.490	0.000	0.000	0.000	0.000
576	A	599	ASN	0	-0.010	-0.026	29.523	0.330	0.330	0.000	0.000	0.000	0.000
577	A	600	LYS	1	0.917	0.970	31.610	8.312	8.312	0.000	0.000	0.000	0.000
578	A	601	PRO	0	0.006	-0.013	34.896	0.102	0.102	0.000	0.000	0.000	0.000
579	A	602	LEU	0	0.043	0.028	27.949	0.097	0.097	0.000	0.000	0.000	0.000
580	A	603	PHE	0	0.007	0.014	32.638	0.026	0.026	0.000	0.000	0.000	0.000
581	A	604	PHE	0	0.016	-0.018	33.645	0.136	0.136	0.000	0.000	0.000	0.000
582	A	605	ALA	0	0.025	0.022	33.629	0.158	0.158	0.000	0.000	0.000	0.000
583	A	606	ASP	-1	-0.782	-0.863	29.652	-10.939	-10.939	0.000	0.000	0.000	0.000
584	A	607	LYS	1	0.788	0.886	32.726	8.579	8.579	0.000	0.000	0.000	0.000
585	A	608	LEU	0	0.000	0.004	35.810	0.185	0.185	0.000	0.000	0.000	0.000
586	A	609	TYR	0	0.021	0.029	29.733	0.168	0.168	0.000	0.000	0.000	0.000
587	A	610	LYS	1	0.882	0.928	29.381	10.660	10.660	0.000	0.000	0.000	0.000
588	A	611	SER	0	-0.067	-0.042	34.582	0.162	0.162	0.000	0.000	0.000	0.000
589	A	612	MET	0	0.000	0.016	37.061	0.291	0.291	0.000	0.000	0.000	0.000
590	A	613	LYS	1	0.863	0.944	31.293	8.955	8.955	0.000	0.000	0.000	0.000
591	A	614	GLY	0	0.000	0.000	35.009	-0.023	-0.023	0.000	0.000	0.000	0.000
592	A	615	ALA	0	-0.001	-0.010	35.773	0.069	0.069	0.000	0.000	0.000	0.000
593	A	616	GLY	0	-0.010	0.008	39.051	0.213	0.213	0.000	0.000	0.000	0.000
594	A	617	THR	0	-0.023	-0.023	39.608	-0.154	-0.154	0.000	0.000	0.000	0.000
595	A	618	GLU	-1	-0.796	-0.848	40.553	-7.680	-7.680	0.000	0.000	0.000	0.000
596	A	619	GLU	-1	-0.827	-0.940	42.587	-7.026	-7.026	0.000	0.000	0.000	0.000
597	A	620	LYS	1	0.802	0.900	45.459	6.979	6.979	0.000	0.000	0.000	0.000
598	A	621	THR	0	-0.009	-0.040	39.854	0.043	0.043	0.000	0.000	0.000	0.000
599	A	622	LEU	0	0.034	0.036	41.395	-0.013	-0.013	0.000	0.000	0.000	0.000
600	A	623	THR	0	-0.026	-0.035	43.169	0.096	0.096	0.000	0.000	0.000	0.000
601	A	624	ARG	1	0.795	0.871	42.104	7.543	7.543	0.000	0.000	0.000	0.000
602	A	625	ILE	0	0.014	0.031	39.202	0.038	0.038	0.000	0.000	0.000	0.000
603	A	626	MET	0	0.017	0.019	43.426	-0.040	-0.040	0.000	0.000	0.000	0.000
604	A	627	VAL	0	-0.004	-0.013	45.319	0.085	0.085	0.000	0.000	0.000	0.000
605	A	628	SER	0	-0.075	-0.047	45.274	0.003	0.003	0.000	0.000	0.000	0.000
606	A	629	ARG	1	0.862	0.908	40.967	7.728	7.728	0.000	0.000	0.000	0.000
607	A	630	SER	0	-0.021	-0.015	44.662	0.001	0.001	0.000	0.000	0.000	0.000
608	A	631	GLU	-1	-0.818	-0.918	47.186	-6.181	-6.181	0.000	0.000	0.000	0.000
609	A	632	ILE	0	-0.040	-0.012	43.100	0.041	0.041	0.000	0.000	0.000	0.000
610	A	633	ASP	-1	-0.751	-0.860	39.868	-8.074	-8.074	0.000	0.000	0.000	0.000
611	A	634	LEU	0	-0.002	0.011	40.580	-0.232	-0.232	0.000	0.000	0.000	0.000
612	A	635	LEU	0	-0.017	-0.008	41.469	-0.097	-0.097	0.000	0.000	0.000	0.000
613	A	636	ASN	0	0.008	-0.016	37.239	0.041	0.041	0.000	0.000	0.000	0.000
614	A	637	ILE	0	-0.012	0.011	36.758	-0.248	-0.248	0.000	0.000	0.000	0.000
615	A	638	ARG	1	0.759	0.860	36.808	7.214	7.214	0.000	0.000	0.000	0.000
616	A	639	ARG	1	0.921	0.978	35.107	8.277	8.277	0.000	0.000	0.000	0.000
617	A	640	GLU	-1	-0.773	-0.882	31.034	-10.546	-10.546	0.000	0.000	0.000	0.000
618	A	641	PHE	0	-0.049	-0.019	31.892	-0.312	-0.312	0.000	0.000	0.000	0.000
619	A	642	ILE	0	-0.002	-0.005	32.654	-0.169	-0.169	0.000	0.000	0.000	0.000
620	A	643	GLU	-1	-0.845	-0.910	29.778	-10.557	-10.557	0.000	0.000	0.000	0.000
621	A	644	LYS	1	0.838	0.918	26.161	11.178	11.178	0.000	0.000	0.000	0.000
622	A	645	TYR	0	-0.009	-0.058	27.692	-0.407	-0.407	0.000	0.000	0.000	0.000
623	A	646	ASP	-1	-0.845	-0.896	27.629	-11.086	-11.086	0.000	0.000	0.000	0.000
624	A	647	LYS	1	0.881	0.934	31.033	8.808	8.808	0.000	0.000	0.000	0.000
625	A	648	SER	0	0.033	0.006	34.645	-0.014	-0.014	0.000	0.000	0.000	0.000
626	A	649	LEU	0	0.034	0.006	37.844	0.006	0.006	0.000	0.000	0.000	0.000
627	A	650	HIS	0	0.005	-0.005	39.272	0.156	0.156	0.000	0.000	0.000	0.000
628	A	651	GLN	0	0.080	0.037	38.102	-0.143	-0.143	0.000	0.000	0.000	0.000
629	A	652	ALA	0	-0.052	-0.005	37.403	-0.127	-0.127	0.000	0.000	0.000	0.000
630	A	653	ILE	0	0.084	0.019	39.153	0.086	0.086	0.000	0.000	0.000	0.000
631	A	654	GLU	-1	-0.924	-0.953	42.645	-6.891	-6.891	0.000	0.000	0.000	0.000
632	A	655	GLY	0	-0.053	-0.005	40.825	0.079	0.079	0.000	0.000	0.000	0.000
633	A	656	ASP	-1	-0.811	-0.886	39.679	-7.780	-7.780	0.000	0.000	0.000	0.000
634	A	657	THR	0	-0.072	-0.041	42.584	0.211	0.211	0.000	0.000	0.000	0.000
635	A	658	SER	0	0.079	0.004	46.132	0.083	0.083	0.000	0.000	0.000	0.000
636	A	659	GLY	0	-0.013	-0.001	49.471	0.056	0.056	0.000	0.000	0.000	0.000
637	A	660	HIS	1	0.873	0.925	52.740	5.440	5.440	0.000	0.000	0.000	0.000
638	A	661	PHE	0	0.028	0.014	47.072	0.003	0.003	0.000	0.000	0.000	0.000
639	A	662	LEU	0	0.038	0.049	46.644	-0.049	-0.049	0.000	0.000	0.000	0.000
640	A	663	LYS	1	0.865	0.925	49.525	5.590	5.590	0.000	0.000	0.000	0.000
641	A	664	ALA	0	-0.014	-0.017	52.102	-0.003	-0.003	0.000	0.000	0.000	0.000
642	A	665	LEU	0	0.012	-0.003	45.383	-0.036	-0.036	0.000	0.000	0.000	0.000
643	A	666	LEU	0	0.019	0.003	45.305	-0.128	-0.128	0.000	0.000	0.000	0.000
644	A	667	ALA	0	-0.014	0.006	48.036	-0.055	-0.055	0.000	0.000	0.000	0.000
645	A	668	ILE	0	-0.036	-0.016	47.514	-0.013	-0.013	0.000	0.000	0.000	0.000
646	A	669	CYS	0	-0.063	-0.007	43.588	-0.176	-0.176	0.000	0.000	0.000	0.000
647	A	670	GLY	0	0.044	0.025	45.527	-0.114	-0.114	0.000	0.000	0.000	0.000
648	A	671	GLY	-1	-0.797	-0.884	43.573	-7.526	-7.526	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:TYR)