FMO DATABASE

FMODB ID: 9MMK2

Calculation Name: 5VM9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5VM9

Chain ID: A

ChEMBL ID:

UniProt ID: Q9H9G7

Base Structure: X-ray

Registration Date: 2023-09-27

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	788
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-20452793.562017
FMO2-HF: Nuclear repulsion	20134216.355704
FMO2-HF: Total energy	-318577.206313
FMO2-MP2: Total energy	-319495.298792

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:16:MET)

Summations of interaction energy for fragment #1(A:16: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.
-7.633	-2.329	5.76	-3.414	-7.649	-0.015

Interaction energy analysis for fragmet #1(A:16:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.004 / q_NPA : 0.010

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	18	PRO	0	-0.066	-0.002	3.808	-0.394	1.780	0.048	-0.681	-1.541	0.007
4	A	19	ARG	1	0.991	0.987	3.784	3.055	3.393	-0.001	-0.034	-0.303	0.000
5	A	20	ARG	1	0.791	0.892	8.016	-0.295	-0.295	0.000	0.000	0.000	0.000
6	A	21	PRO	0	-0.003	0.009	11.585	-0.035	-0.035	0.000	0.000	0.000	0.000
7	A	22	GLY	0	0.036	0.021	13.318	0.015	0.015	0.000	0.000	0.000	0.000
8	A	23	TYR	0	-0.020	-0.041	15.220	0.019	0.019	0.000	0.000	0.000	0.000
9	A	24	GLY	0	0.000	0.014	19.226	-0.012	-0.012	0.000	0.000	0.000	0.000
10	A	25	THR	0	-0.029	-0.043	21.965	0.015	0.015	0.000	0.000	0.000	0.000
11	A	26	MET	0	-0.023	0.002	25.287	0.006	0.006	0.000	0.000	0.000	0.000
12	A	27	GLY	0	0.010	-0.003	27.126	0.005	0.005	0.000	0.000	0.000	0.000
13	A	28	LYS	1	0.927	0.969	29.762	0.028	0.028	0.000	0.000	0.000	0.000
14	A	29	PRO	0	0.050	0.019	29.737	0.005	0.005	0.000	0.000	0.000	0.000
15	A	30	ILE	0	-0.021	-0.008	30.067	0.002	0.002	0.000	0.000	0.000	0.000
16	A	31	LYS	1	0.832	0.910	29.980	0.004	0.004	0.000	0.000	0.000	0.000
17	A	32	LEU	0	-0.040	-0.028	27.474	0.003	0.003	0.000	0.000	0.000	0.000
18	A	33	LEU	0	0.031	0.012	29.532	0.000	0.000	0.000	0.000	0.000	0.000
19	A	34	ALA	0	0.054	0.021	24.940	0.003	0.003	0.000	0.000	0.000	0.000
20	A	35	ASN	0	-0.046	-0.016	26.330	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	36	CYS	0	-0.093	-0.056	23.223	0.018	0.018	0.000	0.000	0.000	0.000
22	A	37	PHE	0	0.038	0.027	25.099	-0.010	-0.010	0.000	0.000	0.000	0.000
23	A	38	GLN	0	0.019	0.004	22.837	0.004	0.004	0.000	0.000	0.000	0.000
24	A	39	VAL	0	0.024	0.008	22.860	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	40	GLU	-1	-0.865	-0.917	22.668	0.029	0.029	0.000	0.000	0.000	0.000
26	A	41	ILE	0	-0.002	-0.006	19.353	0.007	0.007	0.000	0.000	0.000	0.000
27	A	42	PRO	0	0.059	0.038	23.525	-0.010	-0.010	0.000	0.000	0.000	0.000
28	A	43	LYS	1	0.971	0.971	23.677	0.013	0.013	0.000	0.000	0.000	0.000
29	A	44	ILE	0	-0.041	-0.008	23.958	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	45	ASP	-1	-0.845	-0.922	21.885	0.046	0.046	0.000	0.000	0.000	0.000
31	A	46	VAL	0	-0.064	-0.029	21.692	0.004	0.004	0.000	0.000	0.000	0.000
32	A	47	TYR	0	0.020	0.009	23.744	0.001	0.001	0.000	0.000	0.000	0.000
33	A	48	LEU	0	-0.037	-0.021	22.670	0.005	0.005	0.000	0.000	0.000	0.000
34	A	49	TYR	0	0.020	0.003	26.040	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	50	GLU	-1	-0.942	-0.964	25.214	0.120	0.120	0.000	0.000	0.000	0.000
36	A	51	VAL	0	-0.010	-0.014	29.164	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	52	ASP	-1	-0.795	-0.888	31.852	0.096	0.096	0.000	0.000	0.000	0.000
38	A	53	ILE	0	-0.019	-0.009	33.848	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	54	LYS	1	0.961	1.020	36.178	-0.060	-0.060	0.000	0.000	0.000	0.000
40	A	55	PRO	0	-0.015	-0.027	38.926	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	56	ASP	-1	-0.716	-0.855	34.133	0.089	0.089	0.000	0.000	0.000	0.000
42	A	57	LYS	1	0.841	0.895	36.138	-0.081	-0.081	0.000	0.000	0.000	0.000
43	A	58	CYS	0	-0.004	0.003	37.150	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	59	PRO	0	-0.018	-0.002	35.529	0.005	0.005	0.000	0.000	0.000	0.000
45	A	60	ARG	1	0.948	0.964	26.774	-0.138	-0.138	0.000	0.000	0.000	0.000
46	A	61	ARG	1	0.956	0.985	33.845	-0.071	-0.071	0.000	0.000	0.000	0.000
47	A	62	VAL	0	0.013	0.000	36.370	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	63	ASN	0	0.002	0.004	34.704	0.002	0.002	0.000	0.000	0.000	0.000
49	A	64	ARG	1	0.984	0.986	30.804	-0.096	-0.096	0.000	0.000	0.000	0.000
50	A	65	GLU	-1	-0.970	-0.980	36.034	0.052	0.052	0.000	0.000	0.000	0.000
51	A	66	VAL	0	0.038	0.021	38.901	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	67	VAL	0	0.016	0.000	35.051	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	68	ASP	-1	-0.849	-0.928	37.811	0.055	0.055	0.000	0.000	0.000	0.000
54	A	69	SER	0	0.013	0.013	39.242	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	70	MET	0	0.000	-0.007	38.108	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	71	VAL	0	-0.075	-0.040	37.500	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	72	GLN	0	-0.040	-0.028	40.963	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	73	HIS	0	-0.010	0.005	43.718	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	74	PHE	0	-0.013	-0.011	44.583	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	75	LYS	1	0.855	0.902	42.104	-0.031	-0.031	0.000	0.000	0.000	0.000
61	A	76	VAL	0	-0.041	-0.013	43.545	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	77	THR	0	0.023	-0.002	45.007	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	78	ILE	0	-0.034	-0.006	40.250	0.000	0.000	0.000	0.000	0.000	0.000
64	A	79	PHE	0	0.002	-0.017	36.920	0.002	0.002	0.000	0.000	0.000	0.000
65	A	80	GLY	0	0.027	0.047	39.707	0.000	0.000	0.000	0.000	0.000	0.000
66	A	81	ASP	-1	-0.843	-0.909	41.436	0.029	0.029	0.000	0.000	0.000	0.000
67	A	82	ARG	1	0.844	0.904	33.993	-0.036	-0.036	0.000	0.000	0.000	0.000
68	A	83	ARG	1	0.854	0.931	36.723	-0.049	-0.049	0.000	0.000	0.000	0.000
69	A	84	PRO	0	0.019	0.030	32.965	0.001	0.001	0.000	0.000	0.000	0.000
70	A	85	VAL	0	-0.019	-0.006	28.366	0.002	0.002	0.000	0.000	0.000	0.000
71	A	86	TYR	0	0.087	0.023	29.810	0.001	0.001	0.000	0.000	0.000	0.000
72	A	87	ASP	-1	-0.801	-0.891	26.505	0.137	0.137	0.000	0.000	0.000	0.000
73	A	88	GLY	0	-0.066	-0.046	28.434	0.008	0.008	0.000	0.000	0.000	0.000
74	A	89	LYS	1	0.810	0.878	25.294	-0.160	-0.160	0.000	0.000	0.000	0.000
75	A	90	ARG	1	0.833	0.919	27.730	-0.105	-0.105	0.000	0.000	0.000	0.000
76	A	91	SER	0	0.002	0.022	25.048	0.001	0.001	0.000	0.000	0.000	0.000
77	A	92	LEU	0	0.017	0.016	27.599	0.001	0.001	0.000	0.000	0.000	0.000
78	A	93	TYR	0	0.023	0.004	23.337	0.006	0.006	0.000	0.000	0.000	0.000
79	A	94	THR	0	0.045	0.006	28.743	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	95	ALA	0	0.026	0.012	29.190	0.002	0.002	0.000	0.000	0.000	0.000
81	A	96	ASN	0	-0.004	0.004	30.248	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	97	PRO	0	0.009	-0.001	31.006	0.004	0.004	0.000	0.000	0.000	0.000
83	A	98	LEU	0	0.019	0.019	32.606	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	99	PRO	0	0.003	0.007	34.619	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	100	VAL	0	-0.018	-0.004	34.088	0.001	0.001	0.000	0.000	0.000	0.000
86	A	101	ALA	0	0.040	0.017	37.178	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	102	THR	0	-0.016	-0.018	35.526	0.002	0.002	0.000	0.000	0.000	0.000
88	A	103	THR	0	-0.026	-0.015	33.792	0.003	0.003	0.000	0.000	0.000	0.000
89	A	104	GLY	0	0.067	0.025	34.542	0.005	0.005	0.000	0.000	0.000	0.000
90	A	105	VAL	0	-0.045	-0.013	36.829	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	106	ASP	-1	-0.883	-0.956	40.126	0.047	0.047	0.000	0.000	0.000	0.000
92	A	107	LEU	0	-0.018	0.010	39.907	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	108	ASP	-1	-0.822	-0.927	41.882	0.046	0.046	0.000	0.000	0.000	0.000
94	A	109	VAL	0	-0.047	0.015	41.550	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	110	THR	0	-0.018	-0.017	44.611	0.001	0.001	0.000	0.000	0.000	0.000
96	A	120	PRO	0	-0.062	-0.043	44.518	0.001	0.001	0.000	0.000	0.000	0.000
97	A	121	PHE	0	-0.014	-0.014	41.923	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	122	LYS	1	0.899	0.960	42.396	-0.044	-0.044	0.000	0.000	0.000	0.000
99	A	123	VAL	0	-0.094	-0.043	36.761	0.003	0.003	0.000	0.000	0.000	0.000
100	A	124	SER	0	0.043	0.037	37.205	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	125	ILE	0	-0.063	-0.050	33.655	0.006	0.006	0.000	0.000	0.000	0.000
102	A	126	LYS	1	0.946	0.965	30.685	-0.079	-0.079	0.000	0.000	0.000	0.000
103	A	127	PHE	0	-0.014	0.006	27.774	0.004	0.004	0.000	0.000	0.000	0.000
104	A	135	LEU	0	0.035	0.017	15.594	0.012	0.012	0.000	0.000	0.000	0.000
105	A	136	LEU	0	-0.015	-0.021	14.227	0.002	0.002	0.000	0.000	0.000	0.000
106	A	137	HIS	0	-0.022	-0.021	14.770	0.002	0.002	0.000	0.000	0.000	0.000
107	A	138	GLU	-1	-0.886	-0.937	13.995	-0.083	-0.083	0.000	0.000	0.000	0.000
108	A	139	VAL	0	-0.079	-0.029	9.297	-0.024	-0.024	0.000	0.000	0.000	0.000
109	A	140	LEU	0	-0.104	-0.033	10.744	-0.030	-0.030	0.000	0.000	0.000	0.000
110	A	158	ASN	0	0.050	0.003	15.890	0.015	0.015	0.000	0.000	0.000	0.000
111	A	159	PRO	0	0.074	0.044	15.102	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	160	VAL	0	0.019	0.000	13.577	-0.008	-0.008	0.000	0.000	0.000	0.000
113	A	161	HIS	0	-0.032	-0.026	16.958	0.009	0.009	0.000	0.000	0.000	0.000
114	A	162	ALA	0	0.028	0.019	19.524	-0.015	-0.015	0.000	0.000	0.000	0.000
115	A	163	VAL	0	0.058	0.027	20.264	-0.014	-0.014	0.000	0.000	0.000	0.000
116	A	164	ASP	-1	-0.856	-0.895	21.491	0.172	0.172	0.000	0.000	0.000	0.000
117	A	165	VAL	0	-0.031	-0.035	23.412	-0.010	-0.010	0.000	0.000	0.000	0.000
118	A	166	VAL	0	0.026	0.025	25.855	-0.009	-0.009	0.000	0.000	0.000	0.000
119	A	167	LEU	0	0.036	0.021	25.035	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	168	ARG	1	0.692	0.827	24.049	-0.156	-0.156	0.000	0.000	0.000	0.000
121	A	169	HIS	0	0.017	-0.008	29.104	0.000	0.000	0.000	0.000	0.000	0.000
122	A	170	LEU	0	0.108	0.073	31.666	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	171	PRO	0	-0.022	-0.021	31.626	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	172	SER	0	-0.067	-0.061	31.614	0.002	0.002	0.000	0.000	0.000	0.000
125	A	173	MET	0	-0.015	0.010	33.716	0.000	0.000	0.000	0.000	0.000	0.000
126	A	174	LYS	1	0.923	0.980	36.888	-0.057	-0.057	0.000	0.000	0.000	0.000
127	A	175	TYR	0	-0.014	-0.004	35.425	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	176	THR	0	0.008	0.003	36.292	0.001	0.001	0.000	0.000	0.000	0.000
129	A	177	PRO	0	-0.053	-0.026	31.233	0.003	0.003	0.000	0.000	0.000	0.000
130	A	178	VAL	0	-0.041	-0.037	30.526	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	179	GLY	0	-0.038	-0.025	27.369	0.007	0.007	0.000	0.000	0.000	0.000
132	A	180	ARG	1	0.834	0.882	17.984	-0.291	-0.291	0.000	0.000	0.000	0.000
133	A	181	SER	0	-0.005	0.013	26.164	0.000	0.000	0.000	0.000	0.000	0.000
134	A	182	PHE	0	-0.023	0.028	29.306	0.000	0.000	0.000	0.000	0.000	0.000
135	A	183	PHE	0	-0.006	-0.027	32.469	0.000	0.000	0.000	0.000	0.000	0.000
136	A	184	SER	0	0.064	0.031	36.348	0.001	0.001	0.000	0.000	0.000	0.000
137	A	185	ALA	0	-0.009	0.009	39.881	0.000	0.000	0.000	0.000	0.000	0.000
138	A	186	PRO	0	-0.049	-0.034	42.709	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	187	GLU	-1	-0.875	-0.932	44.785	0.043	0.043	0.000	0.000	0.000	0.000
140	A	188	GLY	0	-0.011	0.011	47.599	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	189	TYR	0	-0.040	-0.031	47.262	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	190	ASP	-1	-0.906	-0.946	48.404	0.035	0.035	0.000	0.000	0.000	0.000
143	A	191	HIS	0	-0.001	0.001	44.456	0.001	0.001	0.000	0.000	0.000	0.000
144	A	192	PRO	0	0.015	0.006	45.079	0.003	0.003	0.000	0.000	0.000	0.000
145	A	193	LEU	0	-0.040	-0.040	42.175	0.000	0.000	0.000	0.000	0.000	0.000
146	A	194	GLY	0	0.038	0.039	45.801	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	195	GLY	0	0.005	-0.005	46.664	0.003	0.003	0.000	0.000	0.000	0.000
148	A	196	GLY	0	-0.021	-0.011	47.218	0.002	0.002	0.000	0.000	0.000	0.000
149	A	197	ARG	1	0.792	0.888	41.665	-0.053	-0.053	0.000	0.000	0.000	0.000
150	A	198	GLU	-1	-0.804	-0.908	43.242	0.046	0.046	0.000	0.000	0.000	0.000
151	A	199	VAL	0	-0.035	-0.013	38.542	0.005	0.005	0.000	0.000	0.000	0.000
152	A	200	TRP	0	-0.011	0.003	38.867	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	201	PHE	0	0.020	-0.005	37.395	0.005	0.005	0.000	0.000	0.000	0.000
154	A	202	GLY	0	0.045	0.008	34.964	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	203	PHE	0	-0.036	-0.004	30.527	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	204	HIS	0	-0.065	-0.052	22.911	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	205	GLN	0	0.068	0.022	26.244	-0.014	-0.014	0.000	0.000	0.000	0.000
158	A	206	SER	0	-0.026	0.005	20.799	0.010	0.010	0.000	0.000	0.000	0.000
159	A	207	VAL	0	0.050	0.039	19.257	-0.010	-0.010	0.000	0.000	0.000	0.000
160	A	208	ARG	1	0.871	0.918	13.669	-0.333	-0.333	0.000	0.000	0.000	0.000
161	A	209	PRO	0	0.043	0.014	13.204	-0.038	-0.038	0.000	0.000	0.000	0.000
162	A	210	ALA	0	-0.039	-0.007	14.382	0.038	0.038	0.000	0.000	0.000	0.000
163	A	211	MET	0	0.068	0.092	14.703	-0.018	-0.018	0.000	0.000	0.000	0.000
164	A	212	TRP	0	0.029	0.004	15.830	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	213	LYS	1	0.875	0.924	17.991	-0.049	-0.049	0.000	0.000	0.000	0.000
166	A	214	MET	0	0.019	0.049	17.451	0.029	0.029	0.000	0.000	0.000	0.000
167	A	215	MET	0	-0.001	0.001	19.653	-0.011	-0.011	0.000	0.000	0.000	0.000
168	A	216	LEU	0	0.046	0.026	20.986	0.028	0.028	0.000	0.000	0.000	0.000
169	A	217	ASN	0	-0.072	-0.057	22.503	-0.016	-0.016	0.000	0.000	0.000	0.000
170	A	218	ILE	0	0.109	0.056	24.496	0.005	0.005	0.000	0.000	0.000	0.000
171	A	219	ASP	-1	-0.737	-0.850	27.511	0.088	0.088	0.000	0.000	0.000	0.000
172	A	220	VAL	0	0.032	0.041	29.335	0.004	0.004	0.000	0.000	0.000	0.000
173	A	221	SER	0	-0.100	-0.064	30.497	0.009	0.009	0.000	0.000	0.000	0.000
174	A	222	ALA	0	0.044	0.025	32.601	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	223	THR	0	-0.100	-0.050	32.161	0.004	0.004	0.000	0.000	0.000	0.000
176	A	224	ALA	0	0.080	0.028	35.620	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	225	PHE	0	-0.033	-0.035	36.143	0.006	0.006	0.000	0.000	0.000	0.000
178	A	226	TYR	0	-0.031	-0.026	39.748	0.000	0.000	0.000	0.000	0.000	0.000
179	A	227	LYS	1	0.902	0.975	43.348	-0.038	-0.038	0.000	0.000	0.000	0.000
180	A	228	ALA	0	0.007	0.006	46.701	0.000	0.000	0.000	0.000	0.000	0.000
181	A	229	GLN	0	0.029	0.010	48.138	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	230	PRO	0	0.103	0.064	51.429	0.002	0.002	0.000	0.000	0.000	0.000
183	A	231	VAL	0	0.010	-0.011	50.346	0.001	0.001	0.000	0.000	0.000	0.000
184	A	232	ILE	0	0.005	0.015	52.653	0.000	0.000	0.000	0.000	0.000	0.000
185	A	233	GLN	0	0.078	0.042	54.182	0.000	0.000	0.000	0.000	0.000	0.000
186	A	234	PHE	0	-0.001	-0.001	46.167	0.001	0.001	0.000	0.000	0.000	0.000
187	A	235	MET	0	-0.037	-0.012	51.412	0.000	0.000	0.000	0.000	0.000	0.000
188	A	236	CYS	0	-0.062	-0.030	52.870	0.000	0.000	0.000	0.000	0.000	0.000
189	A	237	GLU	-1	-0.762	-0.865	50.723	0.039	0.039	0.000	0.000	0.000	0.000
190	A	238	VAL	0	-0.116	-0.052	48.019	0.001	0.001	0.000	0.000	0.000	0.000
191	A	239	LEU	0	-0.116	-0.082	50.426	0.000	0.000	0.000	0.000	0.000	0.000
192	A	240	ASP	-1	-0.930	-0.950	53.070	0.032	0.032	0.000	0.000	0.000	0.000
193	A	241	ILE	0	-0.067	-0.029	54.486	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	242	HIS	0	0.056	0.034	57.391	0.001	0.001	0.000	0.000	0.000	0.000
195	A	243	ASN	0	0.022	-0.026	59.178	0.001	0.001	0.000	0.000	0.000	0.000
196	A	244	ILE	0	-0.029	-0.015	60.958	0.000	0.000	0.000	0.000	0.000	0.000
197	A	245	ASP	-1	-0.861	-0.844	62.999	0.025	0.025	0.000	0.000	0.000	0.000
198	A	246	GLU	-1	-0.747	-0.861	64.979	0.021	0.021	0.000	0.000	0.000	0.000
199	A	247	GLN	0	-0.111	-0.107	66.005	0.000	0.000	0.000	0.000	0.000	0.000
200	A	248	PRO	0	-0.044	-0.013	65.009	0.001	0.001	0.000	0.000	0.000	0.000
201	A	249	ARG	1	0.927	0.945	57.621	-0.031	-0.031	0.000	0.000	0.000	0.000
202	A	250	PRO	0	0.023	0.016	62.012	0.001	0.001	0.000	0.000	0.000	0.000
203	A	251	LEU	0	0.021	-0.024	56.978	0.001	0.001	0.000	0.000	0.000	0.000
204	A	252	THR	0	0.031	0.038	57.726	0.000	0.000	0.000	0.000	0.000	0.000
205	A	253	ASP	-1	-0.720	-0.836	56.996	0.033	0.033	0.000	0.000	0.000	0.000
206	A	254	SER	0	0.000	-0.017	53.835	0.002	0.002	0.000	0.000	0.000	0.000
207	A	255	HIS	0	0.042	0.012	52.959	0.002	0.002	0.000	0.000	0.000	0.000
208	A	256	ARG	1	0.836	0.922	53.345	-0.033	-0.033	0.000	0.000	0.000	0.000
209	A	257	VAL	0	-0.019	-0.014	48.772	0.002	0.002	0.000	0.000	0.000	0.000
210	A	258	LYS	1	0.914	0.948	49.004	-0.033	-0.033	0.000	0.000	0.000	0.000
211	A	259	PHE	0	0.057	0.031	48.676	0.002	0.002	0.000	0.000	0.000	0.000
212	A	260	THR	0	0.028	0.010	47.464	0.003	0.003	0.000	0.000	0.000	0.000
213	A	261	LYS	1	0.843	0.926	42.462	-0.052	-0.052	0.000	0.000	0.000	0.000
214	A	262	GLU	-1	-0.867	-0.938	43.321	0.061	0.061	0.000	0.000	0.000	0.000
215	A	263	ILE	0	0.047	0.018	43.675	0.003	0.003	0.000	0.000	0.000	0.000
216	A	264	LYS	1	0.894	0.949	43.271	-0.052	-0.052	0.000	0.000	0.000	0.000
217	A	265	GLY	0	-0.014	-0.003	41.187	0.003	0.003	0.000	0.000	0.000	0.000
218	A	266	LEU	0	-0.045	-0.004	40.722	0.004	0.004	0.000	0.000	0.000	0.000
219	A	267	LYS	1	0.837	0.905	40.863	-0.065	-0.065	0.000	0.000	0.000	0.000
220	A	268	VAL	0	-0.016	-0.008	44.523	0.000	0.000	0.000	0.000	0.000	0.000
221	A	269	GLU	-1	-0.802	-0.923	48.037	0.046	0.046	0.000	0.000	0.000	0.000
222	A	270	VAL	0	-0.022	-0.004	50.477	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	271	THR	0	-0.040	-0.015	54.032	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	272	HIS	0	0.029	-0.008	55.733	0.001	0.001	0.000	0.000	0.000	0.000
225	A	273	CYS	0	0.019	-0.015	54.432	0.000	0.000	0.000	0.000	0.000	0.000
226	A	274	GLY	0	0.067	0.087	51.716	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	275	THR	0	-0.049	-0.078	50.332	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	276	MET	0	0.002	-0.009	52.673	0.001	0.001	0.000	0.000	0.000	0.000
229	A	277	ARG	0	-0.014	0.044	47.462	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	278	ARG	1	0.947	0.977	51.531	-0.034	-0.034	0.000	0.000	0.000	0.000
231	A	279	LYN	0	0.012	-0.004	44.277	0.002	0.002	0.000	0.000	0.000	0.000
232	A	280	TYR	0	0.005	0.007	47.185	0.001	0.001	0.000	0.000	0.000	0.000
233	A	281	ARG	1	0.898	0.935	39.692	-0.067	-0.067	0.000	0.000	0.000	0.000
234	A	282	VAL	0	0.015	0.027	45.095	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	283	CYS	0	-0.083	-0.055	44.743	0.004	0.004	0.000	0.000	0.000	0.000
236	A	284	ASN	0	0.014	-0.005	46.189	0.001	0.001	0.000	0.000	0.000	0.000
237	A	285	VAL	0	-0.022	0.020	48.758	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	286	THR	0	-0.005	0.001	52.104	0.000	0.000	0.000	0.000	0.000	0.000
239	A	287	ARG	1	0.960	0.965	52.511	-0.040	-0.040	0.000	0.000	0.000	0.000
240	A	288	ARG	1	0.941	0.972	57.156	-0.032	-0.032	0.000	0.000	0.000	0.000
241	A	289	PRO	0	0.053	0.027	59.548	0.001	0.001	0.000	0.000	0.000	0.000
242	A	290	ALA	0	0.039	0.013	60.643	0.000	0.000	0.000	0.000	0.000	0.000
243	A	291	SER	0	-0.018	-0.037	61.769	0.000	0.000	0.000	0.000	0.000	0.000
244	A	292	HIS	0	-0.024	0.004	63.666	0.000	0.000	0.000	0.000	0.000	0.000
245	A	293	GLN	0	-0.010	0.005	57.769	0.000	0.000	0.000	0.000	0.000	0.000
246	A	294	THR	0	-0.051	-0.052	61.230	0.000	0.000	0.000	0.000	0.000	0.000
247	A	295	PHE	0	-0.040	-0.023	58.782	0.001	0.001	0.000	0.000	0.000	0.000
248	A	296	PRO	0	0.043	0.021	59.283	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	297	LEU	0	-0.032	-0.019	61.137	0.001	0.001	0.000	0.000	0.000	0.000
250	A	298	GLN	0	0.038	0.025	63.532	0.000	0.000	0.000	0.000	0.000	0.000
251	A	306	GLU	-1	-0.906	-0.929	63.416	0.030	0.030	0.000	0.000	0.000	0.000
252	A	307	ARG	1	0.862	0.932	64.840	-0.026	-0.026	0.000	0.000	0.000	0.000
253	A	308	THR	0	0.078	0.025	63.550	0.001	0.001	0.000	0.000	0.000	0.000
254	A	309	VAL	0	0.001	-0.019	58.846	0.000	0.000	0.000	0.000	0.000	0.000
255	A	310	ALA	0	0.014	0.013	62.019	0.000	0.000	0.000	0.000	0.000	0.000
256	A	311	GLN	0	0.036	0.018	64.854	0.000	0.000	0.000	0.000	0.000	0.000
257	A	312	TYR	0	0.040	0.038	60.058	0.000	0.000	0.000	0.000	0.000	0.000
258	A	313	PHE	0	-0.012	-0.030	58.357	0.000	0.000	0.000	0.000	0.000	0.000
259	A	314	ARG	1	0.853	0.932	64.406	-0.023	-0.023	0.000	0.000	0.000	0.000
260	A	315	GLU	-1	-0.800	-0.881	67.914	0.023	0.023	0.000	0.000	0.000	0.000
261	A	316	LYS	1	0.896	0.962	62.057	-0.030	-0.030	0.000	0.000	0.000	0.000
262	A	317	TYR	0	-0.074	-0.053	59.217	0.000	0.000	0.000	0.000	0.000	0.000
263	A	318	THR	0	0.017	0.021	65.221	0.000	0.000	0.000	0.000	0.000	0.000
264	A	319	LEU	0	0.012	0.013	62.322	0.000	0.000	0.000	0.000	0.000	0.000
265	A	320	GLN	0	-0.018	-0.014	66.193	0.000	0.000	0.000	0.000	0.000	0.000
266	A	321	LEU	0	-0.052	-0.027	62.244	0.000	0.000	0.000	0.000	0.000	0.000
267	A	322	LYS	1	0.927	0.950	64.804	-0.026	-0.026	0.000	0.000	0.000	0.000
268	A	323	TYR	0	-0.102	-0.075	62.172	0.000	0.000	0.000	0.000	0.000	0.000
269	A	324	PRO	0	0.028	0.008	62.796	0.001	0.001	0.000	0.000	0.000	0.000
270	A	325	HIS	0	0.070	0.030	63.368	0.000	0.000	0.000	0.000	0.000	0.000
271	A	326	LEU	0	-0.001	0.008	58.594	0.001	0.001	0.000	0.000	0.000	0.000
272	A	327	PRO	0	-0.039	-0.003	55.808	0.000	0.000	0.000	0.000	0.000	0.000
273	A	328	CYS	0	-0.008	0.002	56.216	0.000	0.000	0.000	0.000	0.000	0.000
274	A	329	LEU	0	-0.029	-0.020	50.550	0.001	0.001	0.000	0.000	0.000	0.000
275	A	330	GLN	0	0.014	0.003	49.324	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	331	VAL	0	0.029	-0.001	48.281	0.002	0.002	0.000	0.000	0.000	0.000
277	A	332	GLY	0	-0.011	0.005	46.197	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	333	GLN	0	0.022	-0.001	44.225	0.000	0.000	0.000	0.000	0.000	0.000
279	A	334	GLU	-1	-0.922	-0.961	48.027	0.046	0.046	0.000	0.000	0.000	0.000
280	A	335	GLN	0	0.049	0.006	50.216	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	336	LYS	1	0.930	0.971	49.881	-0.045	-0.045	0.000	0.000	0.000	0.000
282	A	337	HIS	0	0.020	0.027	52.383	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	338	THR	0	-0.015	-0.004	52.028	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	339	TYR	0	0.001	-0.008	53.021	0.002	0.002	0.000	0.000	0.000	0.000
285	A	340	LEU	0	0.008	0.002	52.132	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	341	PRO	0	0.078	0.041	55.022	0.001	0.001	0.000	0.000	0.000	0.000
287	A	342	LEU	0	0.019	-0.007	53.820	0.001	0.001	0.000	0.000	0.000	0.000
288	A	343	GLU	-1	-0.772	-0.875	56.093	0.029	0.029	0.000	0.000	0.000	0.000
289	A	344	VAL	0	-0.044	0.000	56.901	0.000	0.000	0.000	0.000	0.000	0.000
290	A	345	CYS	0	-0.010	-0.003	52.520	0.002	0.002	0.000	0.000	0.000	0.000
291	A	346	ASN	0	0.062	0.041	51.701	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	347	ILE	0	-0.088	-0.051	46.011	0.002	0.002	0.000	0.000	0.000	0.000
293	A	348	VAL	0	-0.016	0.007	44.579	0.000	0.000	0.000	0.000	0.000	0.000
294	A	349	ALA	0	0.049	0.020	45.019	0.001	0.001	0.000	0.000	0.000	0.000
295	A	350	GLY	0	0.033	0.017	40.994	0.002	0.002	0.000	0.000	0.000	0.000
296	A	351	GLN	0	-0.048	0.002	39.341	0.005	0.005	0.000	0.000	0.000	0.000
297	A	352	ARG	1	0.997	0.990	31.734	-0.096	-0.096	0.000	0.000	0.000	0.000
298	A	353	CYS	0	-0.025	0.007	37.221	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	354	ILE	0	0.013	-0.004	33.509	0.004	0.004	0.000	0.000	0.000	0.000
300	A	355	LYS	1	0.862	0.957	34.840	-0.063	-0.063	0.000	0.000	0.000	0.000
301	A	356	LYS	1	0.896	0.945	35.697	-0.060	-0.060	0.000	0.000	0.000	0.000
302	A	357	LEU	0	0.070	0.042	36.951	-0.004	-0.004	0.000	0.000	0.000	0.000
303	A	358	THR	0	0.050	0.023	39.057	0.000	0.000	0.000	0.000	0.000	0.000
304	A	359	ASP	-1	-0.855	-0.907	40.258	0.042	0.042	0.000	0.000	0.000	0.000
305	A	360	ASN	0	0.057	0.017	41.330	0.001	0.001	0.000	0.000	0.000	0.000
306	A	361	GLN	0	0.037	0.006	41.834	0.002	0.002	0.000	0.000	0.000	0.000
307	A	362	THR	0	-0.037	-0.021	36.480	0.003	0.003	0.000	0.000	0.000	0.000
308	A	363	SER	0	-0.016	-0.013	39.045	0.000	0.000	0.000	0.000	0.000	0.000
309	A	364	THR	0	0.003	-0.003	41.189	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	365	MET	0	0.019	0.009	35.903	0.000	0.000	0.000	0.000	0.000	0.000
311	A	366	ILE	0	-0.048	-0.021	36.250	0.001	0.001	0.000	0.000	0.000	0.000
312	A	367	LYS	1	0.938	0.958	38.517	-0.033	-0.033	0.000	0.000	0.000	0.000
313	A	368	ALA	0	0.020	0.035	40.033	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	369	THR	0	-0.025	-0.023	35.273	0.003	0.003	0.000	0.000	0.000	0.000
315	A	370	ALA	0	-0.084	-0.023	36.787	0.001	0.001	0.000	0.000	0.000	0.000
316	A	371	ARG	1	0.944	0.976	37.527	-0.048	-0.048	0.000	0.000	0.000	0.000
317	A	372	SER	0	-0.052	-0.039	37.280	0.002	0.002	0.000	0.000	0.000	0.000
318	A	373	ALA	0	0.029	0.001	34.338	0.002	0.002	0.000	0.000	0.000	0.000
319	A	374	PRO	0	-0.058	-0.026	36.224	0.002	0.002	0.000	0.000	0.000	0.000
320	A	375	ASP	-1	-0.757	-0.859	38.836	0.033	0.033	0.000	0.000	0.000	0.000
321	A	376	ARG	1	0.864	0.932	31.170	-0.064	-0.064	0.000	0.000	0.000	0.000
322	A	377	GLN	0	-0.002	0.007	34.019	0.002	0.002	0.000	0.000	0.000	0.000
323	A	378	GLU	-1	-0.855	-0.948	35.652	0.028	0.028	0.000	0.000	0.000	0.000
324	A	379	GLU	-1	-0.841	-0.912	37.740	0.039	0.039	0.000	0.000	0.000	0.000
325	A	380	ILE	0	-0.049	-0.021	31.312	0.004	0.004	0.000	0.000	0.000	0.000
326	A	381	SER	0	-0.028	-0.007	34.543	0.002	0.002	0.000	0.000	0.000	0.000
327	A	382	ARG	1	0.962	0.953	36.145	-0.034	-0.034	0.000	0.000	0.000	0.000
328	A	383	LEU	0	-0.050	-0.007	33.475	0.001	0.001	0.000	0.000	0.000	0.000
329	A	384	VAL	0	-0.025	-0.015	31.341	0.003	0.003	0.000	0.000	0.000	0.000
330	A	385	ARG	1	0.980	0.994	34.088	-0.033	-0.033	0.000	0.000	0.000	0.000
331	A	386	SER	0	-0.082	-0.049	37.209	-0.003	-0.003	0.000	0.000	0.000	0.000
332	A	387	ALA	0	-0.077	-0.043	35.162	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	388	ASN	0	-0.017	0.010	37.226	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	389	TYR	0	0.011	-0.006	30.936	0.000	0.000	0.000	0.000	0.000	0.000
335	A	390	GLU	-1	-0.977	-0.978	33.675	0.034	0.034	0.000	0.000	0.000	0.000
336	A	391	THR	0	-0.010	-0.010	35.211	-0.004	-0.004	0.000	0.000	0.000	0.000
337	A	392	ASP	-1	-0.764	-0.892	33.436	0.063	0.063	0.000	0.000	0.000	0.000
338	A	393	PRO	0	0.000	-0.018	35.417	0.000	0.000	0.000	0.000	0.000	0.000
339	A	394	PHE	0	-0.058	-0.026	32.448	0.000	0.000	0.000	0.000	0.000	0.000
340	A	395	VAL	0	-0.008	-0.012	30.068	0.002	0.002	0.000	0.000	0.000	0.000
341	A	396	GLN	0	0.010	-0.003	31.373	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	397	GLU	-1	-0.771	-0.846	33.372	0.038	0.038	0.000	0.000	0.000	0.000
343	A	398	PHE	0	-0.073	-0.039	28.443	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	399	GLN	0	-0.067	-0.024	29.092	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	400	PHE	0	-0.003	0.004	24.258	0.003	0.003	0.000	0.000	0.000	0.000
346	A	401	LYS	1	0.881	0.937	28.373	-0.029	-0.029	0.000	0.000	0.000	0.000
347	A	402	VAL	0	-0.005	-0.015	27.710	0.007	0.007	0.000	0.000	0.000	0.000
348	A	403	ARG	1	0.890	0.954	27.117	-0.042	-0.042	0.000	0.000	0.000	0.000
349	A	404	ASP	-1	-0.811	-0.912	30.702	0.050	0.050	0.000	0.000	0.000	0.000
350	A	405	GLU	-1	-0.914	-0.952	32.458	0.029	0.029	0.000	0.000	0.000	0.000
351	A	406	MET	0	-0.056	-0.037	29.917	0.007	0.007	0.000	0.000	0.000	0.000
352	A	407	ALA	0	0.015	0.018	25.681	-0.006	-0.006	0.000	0.000	0.000	0.000
353	A	408	HIS	0	-0.045	-0.026	27.765	-0.002	-0.002	0.000	0.000	0.000	0.000
354	A	409	VAL	0	0.015	0.005	23.563	0.000	0.000	0.000	0.000	0.000	0.000
355	A	410	THR	0	0.002	0.002	26.528	0.000	0.000	0.000	0.000	0.000	0.000
356	A	411	GLY	0	0.019	0.026	25.444	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	412	ARG	1	0.874	0.952	22.027	0.055	0.055	0.000	0.000	0.000	0.000
358	A	413	VAL	0	-0.063	-0.023	26.889	0.003	0.003	0.000	0.000	0.000	0.000
359	A	414	LEU	0	-0.003	0.005	24.065	-0.006	-0.006	0.000	0.000	0.000	0.000
360	A	415	PRO	0	-0.007	-0.007	28.605	0.007	0.007	0.000	0.000	0.000	0.000
361	A	416	ALA	0	-0.008	-0.008	30.169	-0.005	-0.005	0.000	0.000	0.000	0.000
362	A	417	PRO	0	-0.021	0.011	29.587	0.000	0.000	0.000	0.000	0.000	0.000
363	A	418	MET	0	-0.002	-0.010	32.282	0.006	0.006	0.000	0.000	0.000	0.000
364	A	419	LEU	0	0.001	-0.005	33.532	-0.003	-0.003	0.000	0.000	0.000	0.000
365	A	420	GLN	0	-0.062	-0.031	36.254	0.000	0.000	0.000	0.000	0.000	0.000
366	A	421	TYR	0	-0.006	-0.002	38.404	0.001	0.001	0.000	0.000	0.000	0.000
367	A	422	GLY	0	0.011	-0.003	41.197	-0.002	-0.002	0.000	0.000	0.000	0.000
368	A	423	GLY	0	0.019	0.015	43.773	0.001	0.001	0.000	0.000	0.000	0.000
369	A	424	ARG	1	0.943	0.961	47.183	0.010	0.010	0.000	0.000	0.000	0.000
370	A	425	ASN	0	-0.018	-0.008	47.839	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	426	ARG	1	0.882	0.958	41.353	0.026	0.026	0.000	0.000	0.000	0.000
372	A	427	THR	0	0.021	0.018	44.249	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	428	VAL	0	0.035	0.016	39.735	0.000	0.000	0.000	0.000	0.000	0.000
374	A	429	ALA	0	-0.029	-0.023	39.364	0.002	0.002	0.000	0.000	0.000	0.000
375	A	430	THR	0	0.060	0.025	37.834	-0.003	-0.003	0.000	0.000	0.000	0.000
376	A	431	PRO	0	-0.030	-0.008	34.652	0.003	0.003	0.000	0.000	0.000	0.000
377	A	432	SER	0	0.033	0.019	37.415	-0.002	-0.002	0.000	0.000	0.000	0.000
378	A	433	HIS	0	-0.019	-0.015	36.095	0.003	0.003	0.000	0.000	0.000	0.000
379	A	434	GLY	0	0.033	0.014	34.569	0.004	0.004	0.000	0.000	0.000	0.000
380	A	435	VAL	0	-0.078	-0.042	35.446	0.002	0.002	0.000	0.000	0.000	0.000
381	A	436	TRP	0	0.067	0.027	34.341	-0.002	-0.002	0.000	0.000	0.000	0.000
382	A	437	ASP	-1	-0.808	-0.892	40.750	-0.007	-0.007	0.000	0.000	0.000	0.000
383	A	438	MET	0	0.000	-0.019	42.925	-0.002	-0.002	0.000	0.000	0.000	0.000
384	A	439	ARG	1	0.952	0.982	44.994	0.004	0.004	0.000	0.000	0.000	0.000
385	A	440	GLY	0	0.048	0.025	48.781	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	441	LYS	1	0.806	0.908	44.082	0.011	0.011	0.000	0.000	0.000	0.000
387	A	442	GLN	0	-0.004	0.008	46.449	0.000	0.000	0.000	0.000	0.000	0.000
388	A	443	PHE	0	0.035	-0.015	41.993	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	444	HIS	0	0.023	0.022	38.348	0.000	0.000	0.000	0.000	0.000	0.000
390	A	445	THR	0	-0.023	-0.018	40.548	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	446	GLY	0	-0.018	-0.003	42.191	0.001	0.001	0.000	0.000	0.000	0.000
392	A	447	VAL	0	0.000	0.005	43.439	0.000	0.000	0.000	0.000	0.000	0.000
393	A	448	GLU	-1	-0.897	-0.956	46.207	-0.007	-0.007	0.000	0.000	0.000	0.000
394	A	449	ILE	0	-0.065	-0.025	47.224	0.000	0.000	0.000	0.000	0.000	0.000
395	A	450	LYS	1	0.941	0.978	51.016	0.003	0.003	0.000	0.000	0.000	0.000
396	A	451	MET	0	0.030	0.009	52.555	0.001	0.001	0.000	0.000	0.000	0.000
397	A	452	TRP	0	-0.031	-0.035	50.943	0.000	0.000	0.000	0.000	0.000	0.000
398	A	453	ALA	0	0.010	0.021	51.786	0.000	0.000	0.000	0.000	0.000	0.000
399	A	454	ILE	0	-0.020	-0.021	51.925	0.001	0.001	0.000	0.000	0.000	0.000
400	A	455	ALA	0	0.060	0.022	51.654	0.000	0.000	0.000	0.000	0.000	0.000
401	A	456	CYS	0	-0.047	0.009	52.346	0.001	0.001	0.000	0.000	0.000	0.000
402	A	457	PHE	0	0.006	-0.004	51.606	0.000	0.000	0.000	0.000	0.000	0.000
403	A	458	ALA	0	-0.059	-0.033	53.776	0.001	0.001	0.000	0.000	0.000	0.000
404	A	459	THR	0	0.049	0.026	55.722	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	460	GLN	0	0.080	0.022	59.392	0.000	0.000	0.000	0.000	0.000	0.000
406	A	461	ARG	1	0.956	0.986	62.162	-0.013	-0.013	0.000	0.000	0.000	0.000
407	A	462	GLN	0	-0.025	-0.019	56.601	0.000	0.000	0.000	0.000	0.000	0.000
408	A	463	CYS	0	-0.017	-0.005	57.294	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	464	ARG	1	0.894	0.925	59.341	-0.009	-0.009	0.000	0.000	0.000	0.000
410	A	465	GLU	-1	-0.786	-0.895	61.371	0.009	0.009	0.000	0.000	0.000	0.000
411	A	466	GLU	-1	-0.778	-0.887	62.277	0.008	0.008	0.000	0.000	0.000	0.000
412	A	467	ILE	0	-0.030	-0.007	58.455	0.000	0.000	0.000	0.000	0.000	0.000
413	A	468	LEU	0	0.006	0.002	56.310	0.000	0.000	0.000	0.000	0.000	0.000
414	A	469	LYS	1	0.873	0.949	58.399	-0.005	-0.005	0.000	0.000	0.000	0.000
415	A	470	GLY	0	0.062	0.040	60.263	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	471	PHE	0	-0.022	-0.005	50.547	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	472	THR	0	-0.054	-0.065	55.047	-0.001	-0.001	0.000	0.000	0.000	0.000
418	A	473	ASP	-1	-0.787	-0.859	56.013	0.002	0.002	0.000	0.000	0.000	0.000
419	A	474	GLN	0	0.000	-0.014	55.536	-0.002	-0.002	0.000	0.000	0.000	0.000
420	A	475	LEU	0	-0.032	-0.016	49.460	-0.001	-0.001	0.000	0.000	0.000	0.000
421	A	476	ARG	1	0.874	0.930	52.631	-0.002	-0.002	0.000	0.000	0.000	0.000
422	A	477	LYS	1	0.888	0.953	54.683	0.000	0.000	0.000	0.000	0.000	0.000
423	A	478	ILE	0	-0.038	-0.034	49.306	-0.001	-0.001	0.000	0.000	0.000	0.000
424	A	479	SER	0	0.034	0.018	49.596	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	480	LYS	1	0.940	0.973	50.011	0.001	0.001	0.000	0.000	0.000	0.000
426	A	481	ASP	-1	-0.948	-0.962	52.049	-0.008	-0.008	0.000	0.000	0.000	0.000
427	A	482	ALA	0	-0.008	-0.001	46.816	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	483	GLY	0	0.034	0.020	46.579	-0.001	-0.001	0.000	0.000	0.000	0.000
429	A	484	MET	0	-0.058	-0.001	45.954	0.000	0.000	0.000	0.000	0.000	0.000
430	A	485	PRO	0	0.006	0.005	48.014	0.001	0.001	0.000	0.000	0.000	0.000
431	A	486	ILE	0	-0.004	-0.001	48.581	0.000	0.000	0.000	0.000	0.000	0.000
432	A	487	GLN	0	0.051	0.005	52.651	0.001	0.001	0.000	0.000	0.000	0.000
433	A	488	GLY	0	0.019	0.022	56.018	0.000	0.000	0.000	0.000	0.000	0.000
434	A	489	GLN	0	0.009	-0.009	58.054	0.000	0.000	0.000	0.000	0.000	0.000
435	A	490	PRO	0	-0.009	0.006	55.878	0.000	0.000	0.000	0.000	0.000	0.000
436	A	491	CYS	0	0.027	0.026	56.255	0.000	0.000	0.000	0.000	0.000	0.000
437	A	492	PHE	0	0.034	0.012	55.858	0.001	0.001	0.000	0.000	0.000	0.000
438	A	493	CYS	0	-0.030	-0.020	56.696	0.000	0.000	0.000	0.000	0.000	0.000
439	A	494	LYS	1	0.983	1.006	57.013	-0.012	-0.012	0.000	0.000	0.000	0.000
440	A	495	TYR	0	0.002	-0.004	56.772	0.000	0.000	0.000	0.000	0.000	0.000
441	A	496	ALA	0	0.012	0.001	54.737	0.000	0.000	0.000	0.000	0.000	0.000
442	A	497	GLN	0	0.053	0.007	55.511	0.000	0.000	0.000	0.000	0.000	0.000
443	A	498	GLY	0	0.017	0.017	53.462	0.000	0.000	0.000	0.000	0.000	0.000
444	A	499	ALA	0	-0.059	-0.060	48.629	0.000	0.000	0.000	0.000	0.000	0.000
445	A	500	ASP	-1	-0.828	-0.916	49.910	0.024	0.024	0.000	0.000	0.000	0.000
446	A	501	SER	0	-0.011	0.013	52.434	-0.001	-0.001	0.000	0.000	0.000	0.000
447	A	502	VAL	0	-0.071	-0.030	47.692	-0.001	-0.001	0.000	0.000	0.000	0.000
448	A	503	GLU	-1	-0.830	-0.906	47.960	0.020	0.020	0.000	0.000	0.000	0.000
449	A	504	PRO	0	0.064	0.024	50.322	-0.001	-0.001	0.000	0.000	0.000	0.000
450	A	505	MET	0	-0.026	-0.008	52.947	-0.001	-0.001	0.000	0.000	0.000	0.000
451	A	506	PHE	0	0.001	-0.026	46.531	-0.001	-0.001	0.000	0.000	0.000	0.000
452	A	507	ARG	1	0.947	0.964	48.131	-0.019	-0.019	0.000	0.000	0.000	0.000
453	A	508	HIS	0	0.029	0.022	51.891	-0.001	-0.001	0.000	0.000	0.000	0.000
454	A	509	LEU	0	-0.051	-0.023	52.214	-0.001	-0.001	0.000	0.000	0.000	0.000
455	A	510	LYS	1	0.871	0.940	45.343	-0.011	-0.011	0.000	0.000	0.000	0.000
456	A	511	ASN	0	-0.009	-0.011	51.718	-0.001	-0.001	0.000	0.000	0.000	0.000
457	A	512	THR	0	-0.021	-0.010	54.505	-0.001	-0.001	0.000	0.000	0.000	0.000
458	A	513	TYR	0	-0.029	-0.013	54.244	-0.001	-0.001	0.000	0.000	0.000	0.000
459	A	514	SER	0	0.038	0.028	52.952	0.000	0.000	0.000	0.000	0.000	0.000
460	A	515	GLY	0	0.037	0.010	51.282	-0.001	-0.001	0.000	0.000	0.000	0.000
461	A	516	LEU	0	-0.050	-0.014	50.635	-0.001	-0.001	0.000	0.000	0.000	0.000
462	A	517	GLN	0	-0.001	0.004	47.152	0.001	0.001	0.000	0.000	0.000	0.000
463	A	518	LEU	0	-0.003	-0.006	44.801	0.001	0.001	0.000	0.000	0.000	0.000
464	A	519	ILE	0	0.021	0.019	47.242	0.000	0.000	0.000	0.000	0.000	0.000
465	A	520	ILE	0	-0.031	-0.025	47.265	0.001	0.001	0.000	0.000	0.000	0.000
466	A	521	VAL	0	0.014	0.003	47.617	0.000	0.000	0.000	0.000	0.000	0.000
467	A	522	ILE	0	0.000	-0.023	48.860	0.000	0.000	0.000	0.000	0.000	0.000
468	A	523	LEU	0	0.002	0.014	45.930	0.000	0.000	0.000	0.000	0.000	0.000
469	A	524	PRO	0	0.067	0.018	50.687	0.000	0.000	0.000	0.000	0.000	0.000
470	A	525	GLY	0	-0.008	-0.021	48.742	0.000	0.000	0.000	0.000	0.000	0.000
471	A	526	LYS	1	0.831	0.907	43.679	-0.036	-0.036	0.000	0.000	0.000	0.000
472	A	527	THR	0	0.047	0.018	47.004	0.000	0.000	0.000	0.000	0.000	0.000
473	A	528	PRO	0	0.051	0.007	46.155	0.000	0.000	0.000	0.000	0.000	0.000
474	A	529	VAL	0	0.049	0.036	46.249	0.001	0.001	0.000	0.000	0.000	0.000
475	A	530	TYR	0	-0.049	-0.008	39.193	-0.002	-0.002	0.000	0.000	0.000	0.000
476	A	531	ALA	0	0.014	0.001	41.578	0.000	0.000	0.000	0.000	0.000	0.000
477	A	532	GLU	-1	-0.758	-0.858	42.347	0.027	0.027	0.000	0.000	0.000	0.000
478	A	533	VAL	0	-0.012	-0.010	44.427	-0.001	-0.001	0.000	0.000	0.000	0.000
479	A	534	LYS	1	0.776	0.885	39.445	-0.022	-0.022	0.000	0.000	0.000	0.000
480	A	535	ARG	1	0.881	0.909	40.112	-0.032	-0.032	0.000	0.000	0.000	0.000
481	A	536	VAL	0	0.001	-0.004	41.153	-0.001	-0.001	0.000	0.000	0.000	0.000
482	A	537	GLY	0	-0.013	-0.017	43.193	-0.001	-0.001	0.000	0.000	0.000	0.000
483	A	538	ASP	-1	-0.779	-0.877	37.712	0.021	0.021	0.000	0.000	0.000	0.000
484	A	539	THR	0	0.070	0.026	37.253	-0.002	-0.002	0.000	0.000	0.000	0.000
485	A	540	LEU	0	-0.043	0.007	39.987	0.000	0.000	0.000	0.000	0.000	0.000
486	A	541	LEU	0	-0.008	-0.009	43.726	-0.001	-0.001	0.000	0.000	0.000	0.000
487	A	542	GLY	0	0.022	0.031	41.519	-0.002	-0.002	0.000	0.000	0.000	0.000
488	A	543	MET	0	0.027	0.015	42.415	-0.002	-0.002	0.000	0.000	0.000	0.000
489	A	544	ALA	0	0.000	0.022	42.274	0.002	0.002	0.000	0.000	0.000	0.000
490	A	545	THR	0	0.039	0.006	41.957	0.001	0.001	0.000	0.000	0.000	0.000
491	A	546	GLN	0	-0.018	-0.035	41.848	-0.001	-0.001	0.000	0.000	0.000	0.000
492	A	547	CYS	0	-0.048	0.014	43.824	0.000	0.000	0.000	0.000	0.000	0.000
493	A	548	VAL	0	0.039	0.020	45.751	-0.001	-0.001	0.000	0.000	0.000	0.000
494	A	549	GLN	0	0.033	0.023	46.157	0.001	0.001	0.000	0.000	0.000	0.000
495	A	550	VAL	0	0.129	0.058	49.627	-0.001	-0.001	0.000	0.000	0.000	0.000
496	A	551	LYS	1	0.908	0.956	47.442	-0.023	-0.023	0.000	0.000	0.000	0.000
497	A	552	ASN	0	-0.070	-0.059	47.330	0.000	0.000	0.000	0.000	0.000	0.000
498	A	553	VAL	0	0.036	0.050	51.421	-0.001	-0.001	0.000	0.000	0.000	0.000
499	A	554	ILE	0	0.012	0.023	53.601	-0.001	-0.001	0.000	0.000	0.000	0.000
500	A	555	LYS	1	0.876	0.945	50.809	-0.015	-0.015	0.000	0.000	0.000	0.000
501	A	556	THR	0	0.065	0.014	53.472	0.000	0.000	0.000	0.000	0.000	0.000
502	A	557	SER	0	-0.011	0.009	50.302	-0.001	-0.001	0.000	0.000	0.000	0.000
503	A	558	PRO	0	0.120	0.039	50.677	0.000	0.000	0.000	0.000	0.000	0.000
504	A	559	GLN	0	0.035	0.046	44.440	-0.001	-0.001	0.000	0.000	0.000	0.000
505	A	560	THR	0	-0.025	-0.011	45.890	0.001	0.001	0.000	0.000	0.000	0.000
506	A	561	LEU	0	0.036	0.016	46.375	0.000	0.000	0.000	0.000	0.000	0.000
507	A	562	SER	0	0.018	-0.021	46.177	0.000	0.000	0.000	0.000	0.000	0.000
508	A	563	ASN	0	-0.004	-0.007	41.432	-0.002	-0.002	0.000	0.000	0.000	0.000
509	A	564	LEU	0	-0.068	-0.035	42.477	0.000	0.000	0.000	0.000	0.000	0.000
510	A	565	CYS	0	-0.008	-0.007	44.117	0.000	0.000	0.000	0.000	0.000	0.000
511	A	566	LEU	0	0.029	0.037	39.365	-0.001	-0.001	0.000	0.000	0.000	0.000
512	A	567	LYS	1	0.853	0.922	38.725	-0.013	-0.013	0.000	0.000	0.000	0.000
513	A	568	ILE	0	0.020	0.004	39.985	0.000	0.000	0.000	0.000	0.000	0.000
514	A	569	ASN	0	0.049	0.005	40.783	0.000	0.000	0.000	0.000	0.000	0.000
515	A	570	VAL	0	-0.017	0.002	35.374	-0.001	-0.001	0.000	0.000	0.000	0.000
516	A	571	LYS	1	0.755	0.893	37.651	-0.013	-0.013	0.000	0.000	0.000	0.000
517	A	572	LEU	0	-0.017	-0.018	39.384	0.001	0.001	0.000	0.000	0.000	0.000
518	A	573	GLY	0	0.006	0.016	38.007	0.000	0.000	0.000	0.000	0.000	0.000
519	A	574	GLY	0	-0.002	0.021	37.933	-0.003	-0.003	0.000	0.000	0.000	0.000
520	A	575	ILE	0	-0.021	-0.016	34.227	0.000	0.000	0.000	0.000	0.000	0.000
521	A	576	ASN	0	-0.017	-0.018	37.206	0.000	0.000	0.000	0.000	0.000	0.000
522	A	577	ASN	0	-0.017	-0.018	35.201	-0.001	-0.001	0.000	0.000	0.000	0.000
523	A	578	ILE	0	0.037	0.020	33.677	-0.001	-0.001	0.000	0.000	0.000	0.000
524	A	579	LEU	0	0.025	0.027	28.736	0.003	0.003	0.000	0.000	0.000	0.000
525	A	580	VAL	0	-0.004	0.000	32.939	-0.001	-0.001	0.000	0.000	0.000	0.000
526	A	581	PRO	0	0.030	-0.002	31.491	-0.004	-0.004	0.000	0.000	0.000	0.000
527	A	582	HIS	0	0.054	0.025	30.644	-0.009	-0.009	0.000	0.000	0.000	0.000
528	A	583	GLN	0	0.015	0.016	31.169	-0.001	-0.001	0.000	0.000	0.000	0.000
529	A	584	ARG	1	0.826	0.944	26.759	0.085	0.085	0.000	0.000	0.000	0.000
530	A	585	PRO	0	-0.004	-0.002	22.529	-0.001	-0.001	0.000	0.000	0.000	0.000
531	A	586	SER	0	0.053	0.006	21.628	0.008	0.008	0.000	0.000	0.000	0.000
532	A	587	VAL	0	-0.041	-0.021	19.012	-0.005	-0.005	0.000	0.000	0.000	0.000
533	A	588	PHE	0	-0.041	-0.037	21.367	0.004	0.004	0.000	0.000	0.000	0.000
534	A	589	GLN	0	-0.018	0.010	24.355	0.006	0.006	0.000	0.000	0.000	0.000
535	A	590	GLN	0	0.024	0.030	20.397	-0.010	-0.010	0.000	0.000	0.000	0.000
536	A	591	PRO	0	0.002	0.003	23.036	0.001	0.001	0.000	0.000	0.000	0.000
537	A	592	VAL	0	0.022	0.006	18.871	-0.018	-0.018	0.000	0.000	0.000	0.000
538	A	593	ILE	0	-0.059	-0.013	19.580	0.022	0.022	0.000	0.000	0.000	0.000
539	A	594	PHE	0	0.030	-0.003	19.299	-0.015	-0.015	0.000	0.000	0.000	0.000
540	A	595	LEU	0	0.030	0.009	17.363	0.019	0.019	0.000	0.000	0.000	0.000
541	A	596	GLY	0	-0.024	-0.006	19.325	-0.004	-0.004	0.000	0.000	0.000	0.000
542	A	597	ALA	0	0.031	-0.016	18.593	0.001	0.001	0.000	0.000	0.000	0.000
543	A	598	ASP	-1	-0.860	-0.906	20.751	0.098	0.098	0.000	0.000	0.000	0.000
544	A	599	VAL	0	0.017	0.001	20.535	-0.003	-0.003	0.000	0.000	0.000	0.000
545	A	600	THR	0	-0.046	0.004	23.324	0.004	0.004	0.000	0.000	0.000	0.000
546	A	601	HIS	0	0.051	0.025	22.139	-0.019	-0.019	0.000	0.000	0.000	0.000
547	A	602	PRO	0	-0.065	-0.028	27.557	-0.008	-0.008	0.000	0.000	0.000	0.000
548	A	603	PRO	0	-0.011	-0.019	30.174	0.005	0.005	0.000	0.000	0.000	0.000
549	A	604	ALA	0	-0.037	-0.001	32.484	0.003	0.003	0.000	0.000	0.000	0.000
550	A	605	GLY	0	0.131	0.072	32.823	-0.002	-0.002	0.000	0.000	0.000	0.000
551	A	606	ASP	-1	-0.877	-0.942	31.877	0.106	0.106	0.000	0.000	0.000	0.000
552	A	607	GLY	0	0.024	0.006	33.579	0.002	0.002	0.000	0.000	0.000	0.000
553	A	608	LYS	1	0.902	0.938	33.217	-0.093	-0.093	0.000	0.000	0.000	0.000
554	A	609	LYS	1	0.908	0.971	33.425	-0.064	-0.064	0.000	0.000	0.000	0.000
555	A	610	PRO	0	0.061	0.033	30.005	0.006	0.006	0.000	0.000	0.000	0.000
556	A	611	SER	0	0.010	-0.009	25.515	-0.007	-0.007	0.000	0.000	0.000	0.000
557	A	612	ILE	0	-0.053	-0.020	27.050	-0.004	-0.004	0.000	0.000	0.000	0.000
558	A	613	ALA	0	0.047	0.032	22.417	0.007	0.007	0.000	0.000	0.000	0.000
559	A	614	ALA	0	0.010	0.001	23.566	-0.008	-0.008	0.000	0.000	0.000	0.000
560	A	615	VAL	0	0.013	0.008	20.923	0.003	0.003	0.000	0.000	0.000	0.000
561	A	616	VAL	0	-0.031	-0.017	23.341	0.000	0.000	0.000	0.000	0.000	0.000
562	A	617	GLY	0	0.052	0.017	23.177	-0.007	-0.007	0.000	0.000	0.000	0.000
563	A	618	SER	0	-0.016	0.002	23.649	0.008	0.008	0.000	0.000	0.000	0.000
564	A	619	MET	0	-0.037	-0.015	25.394	-0.001	-0.001	0.000	0.000	0.000	0.000
565	A	620	ASP	-1	-0.818	-0.899	28.006	-0.035	-0.035	0.000	0.000	0.000	0.000
566	A	621	ALA	0	0.043	0.012	27.105	-0.005	-0.005	0.000	0.000	0.000	0.000
567	A	622	HIS	0	-0.027	0.006	27.969	-0.008	-0.008	0.000	0.000	0.000	0.000
568	A	623	PRO	0	-0.012	0.012	24.780	-0.003	-0.003	0.000	0.000	0.000	0.000
569	A	624	SER	0	0.031	-0.023	27.895	0.005	0.005	0.000	0.000	0.000	0.000
570	A	625	ARG	1	0.897	0.946	30.096	0.030	0.030	0.000	0.000	0.000	0.000
571	A	626	TYR	0	0.015	-0.033	24.120	-0.005	-0.005	0.000	0.000	0.000	0.000
572	A	627	CYS	0	-0.021	0.012	28.243	0.004	0.004	0.000	0.000	0.000	0.000
573	A	628	ALA	0	-0.017	-0.024	27.670	-0.001	-0.001	0.000	0.000	0.000	0.000
574	A	629	THR	0	0.024	0.028	25.940	0.001	0.001	0.000	0.000	0.000	0.000
575	A	630	VAL	0	0.012	-0.009	26.602	0.003	0.003	0.000	0.000	0.000	0.000
576	A	631	ARG	1	0.800	0.862	25.188	-0.047	-0.047	0.000	0.000	0.000	0.000
577	A	632	VAL	0	-0.028	-0.001	26.992	0.004	0.004	0.000	0.000	0.000	0.000
578	A	633	GLN	0	0.012	-0.005	21.435	-0.004	-0.004	0.000	0.000	0.000	0.000
579	A	634	ARG	1	0.993	0.988	25.378	-0.120	-0.120	0.000	0.000	0.000	0.000
580	A	635	PRO	0	0.033	0.001	26.315	0.003	0.003	0.000	0.000	0.000	0.000
581	A	636	ARG	1	0.811	0.897	25.085	-0.119	-0.119	0.000	0.000	0.000	0.000
582	A	637	GLN	0	0.016	0.019	20.388	0.002	0.002	0.000	0.000	0.000	0.000
583	A	638	GLU	-1	-0.813	-0.895	18.025	0.217	0.217	0.000	0.000	0.000	0.000
584	A	639	ILE	0	-0.023	-0.010	14.315	-0.012	-0.012	0.000	0.000	0.000	0.000
585	A	640	ILE	0	-0.010	0.008	17.448	-0.017	-0.017	0.000	0.000	0.000	0.000
586	A	641	GLN	0	-0.011	-0.004	18.195	0.000	0.000	0.000	0.000	0.000	0.000
587	A	642	ASP	-1	-0.769	-0.868	20.305	0.068	0.068	0.000	0.000	0.000	0.000
588	A	643	LEU	0	0.012	0.009	15.450	-0.010	-0.010	0.000	0.000	0.000	0.000
589	A	644	ALA	0	0.058	0.039	18.393	-0.017	-0.017	0.000	0.000	0.000	0.000
590	A	645	SER	0	-0.041	-0.060	19.446	-0.019	-0.019	0.000	0.000	0.000	0.000
591	A	646	MET	0	-0.007	0.015	21.741	-0.009	-0.009	0.000	0.000	0.000	0.000
592	A	647	VAL	0	0.033	0.011	17.827	-0.010	-0.010	0.000	0.000	0.000	0.000
593	A	648	ARG	1	0.969	0.982	21.071	-0.045	-0.045	0.000	0.000	0.000	0.000
594	A	649	GLU	-1	-0.818	-0.888	23.069	0.019	0.019	0.000	0.000	0.000	0.000
595	A	650	LEU	0	-0.029	-0.022	23.346	-0.005	-0.005	0.000	0.000	0.000	0.000
596	A	651	LEU	0	0.030	0.016	19.330	-0.007	-0.007	0.000	0.000	0.000	0.000
597	A	652	ILE	0	0.009	0.012	23.831	-0.004	-0.004	0.000	0.000	0.000	0.000
598	A	653	GLN	0	0.019	0.003	27.260	-0.002	-0.002	0.000	0.000	0.000	0.000
599	A	654	PHE	0	0.027	0.005	25.223	-0.001	-0.001	0.000	0.000	0.000	0.000
600	A	655	TYR	0	0.018	0.013	26.663	-0.003	-0.003	0.000	0.000	0.000	0.000
601	A	656	LYS	1	0.887	0.940	28.265	0.025	0.025	0.000	0.000	0.000	0.000
602	A	657	SER	0	-0.050	-0.015	30.293	0.004	0.004	0.000	0.000	0.000	0.000
603	A	658	THR	0	-0.017	-0.028	27.813	0.002	0.002	0.000	0.000	0.000	0.000
604	A	659	ARG	1	0.893	0.964	30.724	0.032	0.032	0.000	0.000	0.000	0.000
605	A	660	PHE	0	0.060	0.037	26.625	-0.002	-0.002	0.000	0.000	0.000	0.000
606	A	661	LYS	1	0.831	0.894	23.468	0.055	0.055	0.000	0.000	0.000	0.000
607	A	662	PRO	0	-0.041	-0.004	20.824	-0.009	-0.009	0.000	0.000	0.000	0.000
608	A	663	THR	0	0.090	0.043	19.172	0.001	0.001	0.000	0.000	0.000	0.000
609	A	664	ARG	1	0.821	0.912	16.113	0.257	0.257	0.000	0.000	0.000	0.000
610	A	665	ILE	0	0.009	0.001	14.862	0.046	0.046	0.000	0.000	0.000	0.000
611	A	666	ILE	0	0.012	0.022	14.489	-0.057	-0.057	0.000	0.000	0.000	0.000
612	A	667	PHE	0	-0.017	-0.017	13.247	0.052	0.052	0.000	0.000	0.000	0.000
613	A	668	TYR	0	-0.001	-0.018	14.884	-0.007	-0.007	0.000	0.000	0.000	0.000
614	A	669	ARG	1	0.771	0.871	14.951	-0.141	-0.141	0.000	0.000	0.000	0.000
615	A	670	ASP	-1	-0.844	-0.923	17.121	0.142	0.142	0.000	0.000	0.000	0.000
616	A	671	GLY	0	-0.023	-0.018	19.336	-0.004	-0.004	0.000	0.000	0.000	0.000
617	A	672	VAL	0	-0.024	0.000	14.168	0.008	0.008	0.000	0.000	0.000	0.000
618	A	673	SER	0	-0.011	-0.012	16.955	-0.013	-0.013	0.000	0.000	0.000	0.000
619	A	674	GLU	-1	-0.861	-0.920	14.867	0.375	0.375	0.000	0.000	0.000	0.000
620	A	675	GLY	0	0.036	0.024	12.749	0.115	0.115	0.000	0.000	0.000	0.000
621	A	676	GLN	0	-0.061	-0.056	13.002	-0.019	-0.019	0.000	0.000	0.000	0.000
622	A	677	PHE	0	0.061	0.030	8.507	-0.071	-0.071	0.000	0.000	0.000	0.000
623	A	678	ARG	1	0.975	0.980	6.786	-0.827	-0.827	0.000	0.000	0.000	0.000
624	A	679	GLN	0	0.002	0.005	7.870	-0.084	-0.084	0.000	0.000	0.000	0.000
625	A	680	VAL	0	0.013	0.019	10.556	-0.063	-0.063	0.000	0.000	0.000	0.000
626	A	681	LEU	0	0.000	0.019	4.471	-0.086	0.005	-0.001	-0.008	-0.082	0.000
627	A	682	TYR	0	0.013	-0.015	2.512	-1.259	-0.465	1.941	-0.702	-2.033	-0.007
628	A	683	TYR	0	-0.007	0.019	7.564	-0.025	-0.025	0.000	0.000	0.000	0.000
629	A	684	GLU	-1	-0.712	-0.869	11.322	0.102	0.102	0.000	0.000	0.000	0.000
630	A	685	LEU	0	0.006	0.019	6.308	-0.023	-0.023	0.000	0.000	0.000	0.000
631	A	686	LEU	0	0.052	0.016	8.812	-0.046	-0.046	0.000	0.000	0.000	0.000
632	A	687	ALA	0	-0.044	-0.005	11.851	-0.020	-0.020	0.000	0.000	0.000	0.000
633	A	688	ILE	0	-0.002	-0.010	12.947	-0.013	-0.013	0.000	0.000	0.000	0.000
634	A	689	ARG	1	0.877	0.925	8.564	0.428	0.428	0.000	0.000	0.000	0.000
635	A	690	GLU	-1	-0.850	-0.937	13.728	0.083	0.083	0.000	0.000	0.000	0.000
636	A	691	ALA	0	-0.073	-0.031	16.679	0.000	0.000	0.000	0.000	0.000	0.000
637	A	692	CYS	0	-0.111	-0.057	16.240	-0.017	-0.017	0.000	0.000	0.000	0.000
638	A	693	ILE	0	0.010	0.005	15.613	-0.006	-0.006	0.000	0.000	0.000	0.000
639	A	694	SER	0	-0.052	-0.009	18.591	0.013	0.013	0.000	0.000	0.000	0.000
640	A	695	LEU	0	-0.093	-0.028	21.606	0.003	0.003	0.000	0.000	0.000	0.000
641	A	696	GLU	-1	-0.796	-0.877	22.779	-0.039	-0.039	0.000	0.000	0.000	0.000
642	A	697	LYS	1	0.969	0.973	21.101	-0.004	-0.004	0.000	0.000	0.000	0.000
643	A	698	ASP	-1	-0.882	-0.945	19.827	-0.062	-0.062	0.000	0.000	0.000	0.000
644	A	699	TYR	0	-0.057	-0.035	19.294	-0.014	-0.014	0.000	0.000	0.000	0.000
645	A	700	GLN	0	0.023	0.014	12.009	-0.030	-0.030	0.000	0.000	0.000	0.000
646	A	701	PRO	0	-0.027	-0.004	15.274	-0.032	-0.032	0.000	0.000	0.000	0.000
647	A	702	GLY	0	0.063	0.033	12.450	-0.030	-0.030	0.000	0.000	0.000	0.000
648	A	703	ILE	0	-0.019	-0.022	10.723	0.080	0.080	0.000	0.000	0.000	0.000
649	A	704	THR	0	-0.027	-0.022	9.865	-0.177	-0.177	0.000	0.000	0.000	0.000
650	A	705	TYR	0	-0.018	-0.010	9.044	0.205	0.205	0.000	0.000	0.000	0.000
651	A	706	ILE	0	-0.010	-0.017	10.973	-0.019	-0.019	0.000	0.000	0.000	0.000
652	A	707	VAL	0	0.004	0.004	12.186	0.029	0.029	0.000	0.000	0.000	0.000
653	A	708	VAL	0	-0.028	-0.010	14.699	0.011	0.011	0.000	0.000	0.000	0.000
654	A	709	GLN	0	0.080	0.046	16.319	0.027	0.027	0.000	0.000	0.000	0.000
655	A	710	LYS	1	0.926	0.979	19.360	-0.078	-0.078	0.000	0.000	0.000	0.000
656	A	711	ARG	1	0.865	0.912	21.632	-0.130	-0.130	0.000	0.000	0.000	0.000
657	A	712	HIS	0	0.076	0.062	20.096	0.026	0.026	0.000	0.000	0.000	0.000
658	A	713	HIS	1	0.799	0.875	22.119	-0.147	-0.147	0.000	0.000	0.000	0.000
659	A	714	THR	0	0.057	0.058	20.804	-0.003	-0.003	0.000	0.000	0.000	0.000
660	A	715	ARG	1	0.795	0.888	23.954	-0.091	-0.091	0.000	0.000	0.000	0.000
661	A	716	LEU	0	0.027	0.012	24.313	0.002	0.002	0.000	0.000	0.000	0.000
662	A	717	PHE	0	-0.018	-0.012	28.382	-0.002	-0.002	0.000	0.000	0.000	0.000
663	A	718	CYS	0	0.006	-0.003	31.935	-0.001	-0.001	0.000	0.000	0.000	0.000
664	A	719	ALA	0	0.014	0.013	33.576	0.002	0.002	0.000	0.000	0.000	0.000
665	A	720	ASP	-1	-0.749	-0.859	35.494	-0.002	-0.002	0.000	0.000	0.000	0.000
666	A	721	ARG	1	0.941	0.968	38.872	-0.012	-0.012	0.000	0.000	0.000	0.000
667	A	722	THR	0	-0.017	-0.020	41.385	0.000	0.000	0.000	0.000	0.000	0.000
668	A	723	GLU	-1	-0.810	-0.895	36.191	-0.001	-0.001	0.000	0.000	0.000	0.000
669	A	724	ARG	1	0.790	0.905	37.326	-0.021	-0.021	0.000	0.000	0.000	0.000
670	A	725	VAL	0	0.066	0.048	37.162	-0.001	-0.001	0.000	0.000	0.000	0.000
671	A	726	GLY	0	-0.011	-0.006	39.178	0.003	0.003	0.000	0.000	0.000	0.000
672	A	727	ARG	1	0.963	0.964	41.726	-0.013	-0.013	0.000	0.000	0.000	0.000
673	A	728	SER	0	-0.037	-0.013	38.387	0.001	0.001	0.000	0.000	0.000	0.000
674	A	729	GLY	0	0.038	0.020	38.452	0.003	0.003	0.000	0.000	0.000	0.000
675	A	730	ASN	0	-0.021	-0.035	34.238	0.007	0.007	0.000	0.000	0.000	0.000
676	A	731	ILE	0	0.035	0.015	28.896	-0.003	-0.003	0.000	0.000	0.000	0.000
677	A	732	PRO	0	-0.003	-0.013	32.204	0.001	0.001	0.000	0.000	0.000	0.000
678	A	733	ALA	0	-0.031	-0.004	30.637	0.003	0.003	0.000	0.000	0.000	0.000
679	A	734	GLY	0	0.007	-0.028	27.843	-0.005	-0.005	0.000	0.000	0.000	0.000
680	A	735	THR	0	-0.029	0.000	27.224	-0.005	-0.005	0.000	0.000	0.000	0.000
681	A	736	THR	0	-0.030	-0.031	22.311	0.004	0.004	0.000	0.000	0.000	0.000
682	A	737	VAL	0	0.017	-0.011	21.658	-0.005	-0.005	0.000	0.000	0.000	0.000
683	A	738	ASP	-1	-0.839	-0.932	17.272	-0.018	-0.018	0.000	0.000	0.000	0.000
684	A	739	THR	0	0.005	0.008	17.472	0.003	0.003	0.000	0.000	0.000	0.000
685	A	740	ASP	-1	-0.855	-0.961	18.798	0.025	0.025	0.000	0.000	0.000	0.000
686	A	741	ILE	0	-0.034	-0.029	18.649	0.022	0.022	0.000	0.000	0.000	0.000
687	A	742	THR	0	-0.066	-0.039	14.671	0.039	0.039	0.000	0.000	0.000	0.000
688	A	743	HIS	0	-0.025	-0.006	8.237	-0.227	-0.227	0.000	0.000	0.000	0.000
689	A	744	PRO	0	0.072	0.041	10.650	-0.037	-0.037	0.000	0.000	0.000	0.000
690	A	745	TYR	0	0.009	0.003	3.716	-3.259	-2.102	0.272	-0.359	-1.069	0.000
691	A	746	GLU	-1	-0.919	-0.968	5.936	1.877	1.877	0.000	0.000	0.000	0.000
692	A	747	PHE	0	0.064	0.039	8.014	-0.242	-0.242	0.000	0.000	0.000	0.000
693	A	748	ASP	-1	-0.796	-0.918	10.620	0.352	0.352	0.000	0.000	0.000	0.000
694	A	749	PHE	0	0.018	0.018	13.246	-0.032	-0.032	0.000	0.000	0.000	0.000
695	A	750	TYR	0	0.006	0.004	16.967	0.013	0.013	0.000	0.000	0.000	0.000
696	A	751	LEU	0	0.035	0.014	20.302	-0.021	-0.021	0.000	0.000	0.000	0.000
697	A	752	CYS	0	-0.037	-0.006	23.229	0.012	0.012	0.000	0.000	0.000	0.000
698	A	753	SER	0	0.035	0.035	25.713	-0.011	-0.011	0.000	0.000	0.000	0.000
699	A	754	HIS	0	-0.024	-0.001	27.639	-0.007	-0.007	0.000	0.000	0.000	0.000
700	A	755	ALA	0	0.068	0.030	30.870	0.000	0.000	0.000	0.000	0.000	0.000
701	A	756	GLY	0	-0.026	-0.015	34.152	0.002	0.002	0.000	0.000	0.000	0.000
702	A	757	ILE	0	-0.007	-0.006	34.940	-0.002	-0.002	0.000	0.000	0.000	0.000
703	A	758	GLN	0	-0.016	-0.014	37.338	0.002	0.002	0.000	0.000	0.000	0.000
704	A	759	GLY	0	0.025	0.019	36.452	0.003	0.003	0.000	0.000	0.000	0.000
705	A	760	THR	0	0.008	0.018	33.146	-0.001	-0.001	0.000	0.000	0.000	0.000
706	A	761	SER	0	0.012	0.004	30.121	0.005	0.005	0.000	0.000	0.000	0.000
707	A	762	ARG	1	0.914	0.953	25.998	-0.090	-0.090	0.000	0.000	0.000	0.000
708	A	763	PRO	0	0.022	0.016	23.973	-0.004	-0.004	0.000	0.000	0.000	0.000
709	A	764	SER	0	-0.044	-0.029	22.101	0.021	0.021	0.000	0.000	0.000	0.000
710	A	765	HIS	0	-0.068	-0.036	15.187	-0.025	-0.025	0.000	0.000	0.000	0.000
711	A	766	TYR	0	0.014	-0.001	16.971	0.025	0.025	0.000	0.000	0.000	0.000
712	A	767	HIS	1	0.862	0.902	11.547	-0.405	-0.405	0.000	0.000	0.000	0.000
713	A	768	VAL	0	0.006	0.009	10.347	0.000	0.000	0.000	0.000	0.000	0.000
714	A	769	LEU	0	0.002	0.001	7.268	0.044	0.044	0.000	0.000	0.000	0.000
715	A	770	TRP	0	0.001	-0.041	2.333	-3.992	-3.242	3.501	-1.630	-2.621	-0.015
716	A	771	ASP	-1	-0.785	-0.883	6.871	-0.184	-0.184	0.000	0.000	0.000	0.000
717	A	772	ASP	-1	-0.758	-0.840	7.767	-1.233	-1.233	0.000	0.000	0.000	0.000
718	A	773	ASN	0	-0.063	-0.031	9.657	0.160	0.160	0.000	0.000	0.000	0.000
719	A	774	CYS	0	-0.036	-0.005	11.398	0.049	0.049	0.000	0.000	0.000	0.000
720	A	775	PHE	0	0.010	-0.005	12.702	0.100	0.100	0.000	0.000	0.000	0.000
721	A	776	THR	0	0.067	0.025	14.671	-0.010	-0.010	0.000	0.000	0.000	0.000
722	A	777	ALA	0	0.052	0.018	16.908	0.019	0.019	0.000	0.000	0.000	0.000
723	A	778	ASP	-1	-0.784	-0.910	17.725	-0.105	-0.105	0.000	0.000	0.000	0.000
724	A	779	GLU	-1	-0.808	-0.893	18.733	-0.164	-0.164	0.000	0.000	0.000	0.000
725	A	780	LEU	0	-0.029	0.000	14.122	0.012	0.012	0.000	0.000	0.000	0.000
726	A	781	GLN	0	-0.034	-0.022	18.182	0.040	0.040	0.000	0.000	0.000	0.000
727	A	782	LEU	0	0.036	0.014	20.608	0.020	0.020	0.000	0.000	0.000	0.000
728	A	783	LEU	0	0.010	0.023	18.626	0.017	0.017	0.000	0.000	0.000	0.000
729	A	784	THR	0	0.002	-0.005	19.358	0.014	0.014	0.000	0.000	0.000	0.000
730	A	785	TYR	0	-0.010	-0.001	21.735	0.019	0.019	0.000	0.000	0.000	0.000
731	A	786	GLN	0	-0.005	-0.032	25.216	0.009	0.009	0.000	0.000	0.000	0.000
732	A	787	LEU	0	-0.003	0.007	21.454	0.009	0.009	0.000	0.000	0.000	0.000
733	A	788	CYS	0	-0.106	-0.040	25.326	0.009	0.009	0.000	0.000	0.000	0.000
734	A	789	HIS	0	0.002	0.006	27.160	0.011	0.011	0.000	0.000	0.000	0.000
735	A	790	THR	0	-0.029	0.001	28.261	-0.001	-0.001	0.000	0.000	0.000	0.000
736	A	791	TYR	0	-0.037	-0.030	30.094	0.004	0.004	0.000	0.000	0.000	0.000
737	A	792	VAL	0	0.075	0.037	31.839	0.000	0.000	0.000	0.000	0.000	0.000
738	A	793	ARG	1	0.820	0.906	34.352	-0.019	-0.019	0.000	0.000	0.000	0.000
739	A	794	CYS	0	-0.024	-0.021	35.448	0.004	0.004	0.000	0.000	0.000	0.000
740	A	795	THR	0	0.011	0.034	36.134	0.000	0.000	0.000	0.000	0.000	0.000
741	A	796	ARG	1	0.922	0.949	35.615	-0.010	-0.010	0.000	0.000	0.000	0.000
742	A	797	SER	0	0.045	0.028	30.311	-0.003	-0.003	0.000	0.000	0.000	0.000
743	A	798	VAL	0	-0.035	-0.013	28.440	0.007	0.007	0.000	0.000	0.000	0.000
744	A	799	SER	0	0.023	0.005	26.004	-0.004	-0.004	0.000	0.000	0.000	0.000
745	A	800	ILE	0	-0.009	0.015	22.813	0.003	0.003	0.000	0.000	0.000	0.000
746	A	801	PRO	0	0.112	0.047	21.121	-0.001	-0.001	0.000	0.000	0.000	0.000
747	A	802	ALA	0	0.007	0.005	24.379	0.008	0.008	0.000	0.000	0.000	0.000
748	A	803	PRO	0	0.084	0.031	22.363	0.010	0.010	0.000	0.000	0.000	0.000
749	A	804	ALA	0	0.032	0.012	21.204	0.010	0.010	0.000	0.000	0.000	0.000
750	A	805	TYR	0	-0.060	-0.033	22.980	0.016	0.016	0.000	0.000	0.000	0.000
751	A	806	TYR	0	-0.011	-0.011	26.238	0.007	0.007	0.000	0.000	0.000	0.000
752	A	807	ALA	0	0.035	0.030	23.660	0.003	0.003	0.000	0.000	0.000	0.000
753	A	808	HIS	0	-0.071	-0.038	25.690	0.005	0.005	0.000	0.000	0.000	0.000
754	A	809	LEU	0	-0.033	-0.025	27.128	0.003	0.003	0.000	0.000	0.000	0.000
755	A	810	VAL	0	0.003	0.010	28.046	0.001	0.001	0.000	0.000	0.000	0.000
756	A	811	ALA	0	0.046	0.026	26.692	0.001	0.001	0.000	0.000	0.000	0.000
757	A	812	PHE	0	-0.063	-0.030	28.855	0.002	0.002	0.000	0.000	0.000	0.000
758	A	813	ARG	1	0.683	0.819	31.721	-0.026	-0.026	0.000	0.000	0.000	0.000
759	A	814	ALA	0	0.094	0.070	31.154	-0.002	-0.002	0.000	0.000	0.000	0.000
760	A	815	ARG	1	0.805	0.896	29.341	-0.077	-0.077	0.000	0.000	0.000	0.000
761	A	816	TYR	0	-0.060	-0.051	34.565	-0.001	-0.001	0.000	0.000	0.000	0.000
762	A	817	HIS	0	-0.011	-0.005	35.722	0.001	0.001	0.000	0.000	0.000	0.000
763	A	818	LEU	0	-0.025	-0.005	32.611	0.001	0.001	0.000	0.000	0.000	0.000
764	A	819	VAL	0	-0.148	-0.069	37.026	0.001	0.001	0.000	0.000	0.000	0.000
765	A	820	ASP	-1	-0.806	-0.870	39.938	0.035	0.035	0.000	0.000	0.000	0.000
766	A	838	ARG	1	1.021	1.003	38.179	-0.052	-0.052	0.000	0.000	0.000	0.000
767	A	839	ASP	-1	-0.896	-0.954	37.078	0.059	0.059	0.000	0.000	0.000	0.000
768	A	840	PRO	0	-0.010	-0.016	33.495	0.000	0.000	0.000	0.000	0.000	0.000
769	A	841	GLN	0	0.042	0.013	34.939	-0.001	-0.001	0.000	0.000	0.000	0.000
770	A	842	ALA	0	0.016	0.027	37.133	-0.002	-0.002	0.000	0.000	0.000	0.000
771	A	843	LEU	0	0.011	-0.007	32.980	-0.001	-0.001	0.000	0.000	0.000	0.000
772	A	844	ALA	0	-0.010	-0.001	32.738	0.001	0.001	0.000	0.000	0.000	0.000
773	A	845	LYS	1	0.873	0.920	33.775	-0.031	-0.031	0.000	0.000	0.000	0.000
774	A	846	ALA	0	-0.033	-0.010	36.387	-0.003	-0.003	0.000	0.000	0.000	0.000
775	A	847	VAL	0	-0.047	-0.026	31.064	-0.001	-0.001	0.000	0.000	0.000	0.000
776	A	848	GLN	0	-0.026	0.001	30.812	-0.003	-0.003	0.000	0.000	0.000	0.000
777	A	849	ILE	0	-0.034	-0.022	32.868	0.000	0.000	0.000	0.000	0.000	0.000
778	A	850	HIS	0	0.062	0.040	36.283	-0.001	-0.001	0.000	0.000	0.000	0.000
779	A	851	GLN	0	0.064	0.019	37.219	0.000	0.000	0.000	0.000	0.000	0.000
780	A	852	ASP	-1	-0.894	-0.946	37.950	0.004	0.004	0.000	0.000	0.000	0.000
781	A	853	THR	0	-0.103	-0.054	38.403	-0.002	-0.002	0.000	0.000	0.000	0.000
782	A	854	LEU	0	0.014	0.013	32.357	0.001	0.001	0.000	0.000	0.000	0.000
783	A	855	ARG	1	0.841	0.919	33.134	0.008	0.008	0.000	0.000	0.000	0.000
784	A	856	THR	0	0.023	0.006	34.833	-0.004	-0.004	0.000	0.000	0.000	0.000
785	A	857	MET	0	-0.004	0.046	31.886	0.001	0.001	0.000	0.000	0.000	0.000
786	A	858	TYR	0	0.073	0.022	32.085	0.001	0.001	0.000	0.000	0.000	0.000
787	A	859	PHE	0	0.010	0.005	30.592	0.004	0.004	0.000	0.000	0.000	0.000
788	A	860	ALA	0	0.022	0.016	34.004	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:16:MET)