FMO DATABASE

FMODB ID: 4L3MN

Calculation Name: 4BZY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4BZY

Chain ID: A

ChEMBL ID:

UniProt ID: Q04446

Base Structure: X-ray

Registration Date: 2023-09-26

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

DOI:

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	640
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-15638659.067914
FMO2-HF: Nuclear repulsion	15379760.199279
FMO2-HF: Total energy	-258898.868635
FMO2-MP2: Total energy	-259655.782898

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:43:VAL)

Summations of interaction energy for fragment #1(A:43:VAL)

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.
-3.63	0.662	1.001	-1.446	-3.847	-0.005

Interaction energy analysis for fragmet #1(A:43:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.016 / q_NPA : -0.024

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	45	PHE	0	0.034	0.002	3.111	-2.007	0.543	0.802	-1.050	-2.302	-0.003
4	A	46	GLN	0	0.042	0.027	5.096	0.392	0.497	-0.001	-0.003	-0.101	0.000
5	A	47	ARG	1	0.796	0.868	5.378	-2.013	-2.013	0.000	0.000	0.000	0.000
6	A	48	ARG	1	0.905	0.959	3.076	-0.670	0.154	0.146	-0.248	-0.722	-0.002
7	A	49	TYR	0	0.036	0.016	7.706	-0.015	-0.015	0.000	0.000	0.000	0.000
8	A	50	LYS	1	0.877	0.931	10.653	-0.152	-0.152	0.000	0.000	0.000	0.000
9	A	51	GLN	0	-0.012	-0.019	8.634	0.033	0.033	0.000	0.000	0.000	0.000
10	A	52	PHE	0	0.046	0.023	11.932	-0.041	-0.041	0.000	0.000	0.000	0.000
11	A	53	SER	0	-0.042	-0.018	13.693	-0.025	-0.025	0.000	0.000	0.000	0.000
12	A	54	GLN	0	-0.006	-0.005	15.580	-0.036	-0.036	0.000	0.000	0.000	0.000
13	A	55	ILE	0	0.055	0.033	15.591	-0.022	-0.022	0.000	0.000	0.000	0.000
14	A	56	LEU	0	0.006	0.006	17.900	-0.020	-0.020	0.000	0.000	0.000	0.000
15	A	57	LYS	1	0.835	0.903	19.710	-0.131	-0.131	0.000	0.000	0.000	0.000
16	A	58	ASN	0	-0.034	-0.030	20.476	-0.014	-0.014	0.000	0.000	0.000	0.000
17	A	59	ILE	0	0.010	0.012	20.655	-0.011	-0.011	0.000	0.000	0.000	0.000
18	A	60	GLY	0	-0.036	-0.026	24.194	-0.011	-0.011	0.000	0.000	0.000	0.000
19	A	61	GLU	-1	-0.886	-0.912	25.410	0.098	0.098	0.000	0.000	0.000	0.000
20	A	62	ASN	0	-0.070	-0.029	25.500	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	63	GLU	-1	-0.753	-0.839	26.695	0.090	0.090	0.000	0.000	0.000	0.000
22	A	64	GLY	0	-0.044	-0.017	29.180	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	65	GLY	0	0.030	0.014	26.366	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	66	ILE	0	0.032	-0.007	20.876	0.003	0.003	0.000	0.000	0.000	0.000
25	A	67	ASP	-1	-0.773	-0.859	25.056	0.026	0.026	0.000	0.000	0.000	0.000
26	A	68	LYS	1	0.961	0.970	28.112	-0.044	-0.044	0.000	0.000	0.000	0.000
27	A	69	PHE	0	-0.022	0.009	22.606	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	70	SER	0	-0.051	-0.019	25.356	0.001	0.001	0.000	0.000	0.000	0.000
29	A	71	ARG	1	0.827	0.886	27.244	-0.034	-0.034	0.000	0.000	0.000	0.000
30	A	72	GLY	0	0.042	0.023	29.937	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	73	TYR	0	-0.005	-0.034	30.724	0.001	0.001	0.000	0.000	0.000	0.000
32	A	74	GLU	-1	-0.833	-0.898	33.433	0.027	0.027	0.000	0.000	0.000	0.000
33	A	75	SER	0	-0.052	-0.026	35.320	0.000	0.000	0.000	0.000	0.000	0.000
34	A	76	PHE	0	-0.037	-0.019	32.537	0.002	0.002	0.000	0.000	0.000	0.000
35	A	77	GLY	0	0.033	0.031	35.816	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	78	VAL	0	-0.028	-0.034	37.875	0.001	0.001	0.000	0.000	0.000	0.000
37	A	79	HIS	0	0.010	0.011	37.615	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	80	ARG	1	0.827	0.879	42.954	-0.018	-0.018	0.000	0.000	0.000	0.000
39	A	81	CYS	0	-0.039	-0.015	45.994	0.000	0.000	0.000	0.000	0.000	0.000
40	A	82	ALA	0	0.016	-0.001	47.355	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	83	ASP	-1	-0.841	-0.905	49.670	0.025	0.025	0.000	0.000	0.000	0.000
42	A	84	GLY	0	-0.031	-0.022	51.323	0.000	0.000	0.000	0.000	0.000	0.000
43	A	85	GLY	0	-0.015	-0.004	50.556	0.000	0.000	0.000	0.000	0.000	0.000
44	A	86	LEU	0	-0.024	-0.010	45.830	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	87	TYR	0	-0.009	-0.020	39.492	0.002	0.002	0.000	0.000	0.000	0.000
46	A	88	CYS	0	-0.028	-0.006	41.328	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	89	LYS	1	0.878	0.947	35.627	-0.055	-0.055	0.000	0.000	0.000	0.000
48	A	90	GLU	-1	-0.775	-0.862	35.389	0.059	0.059	0.000	0.000	0.000	0.000
49	A	91	TRP	0	-0.047	-0.025	27.176	0.002	0.002	0.000	0.000	0.000	0.000
50	A	92	ALA	0	0.019	-0.003	33.410	0.000	0.000	0.000	0.000	0.000	0.000
51	A	93	PRO	0	0.002	0.008	30.493	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	94	GLY	0	-0.012	0.010	33.774	0.000	0.000	0.000	0.000	0.000	0.000
53	A	95	ALA	0	-0.023	0.002	35.272	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	96	GLU	-1	-0.959	-0.993	38.567	0.073	0.073	0.000	0.000	0.000	0.000
55	A	97	GLY	0	-0.012	-0.016	41.907	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	98	VAL	0	-0.014	0.005	39.404	0.001	0.001	0.000	0.000	0.000	0.000
57	A	99	PHE	0	0.008	0.010	42.792	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	100	LEU	0	-0.010	0.013	43.692	0.001	0.001	0.000	0.000	0.000	0.000
59	A	101	THR	0	-0.047	-0.046	46.043	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	102	GLY	0	0.093	0.028	47.307	0.001	0.001	0.000	0.000	0.000	0.000
61	A	103	ASP	-1	-0.793	-0.877	49.613	0.023	0.023	0.000	0.000	0.000	0.000
62	A	104	PHE	0	-0.055	-0.021	48.547	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	105	ASN	0	-0.046	-0.037	51.656	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	106	GLY	0	-0.009	-0.001	54.328	0.000	0.000	0.000	0.000	0.000	0.000
65	A	107	TRP	0	-0.053	-0.029	47.272	0.001	0.001	0.000	0.000	0.000	0.000
66	A	108	ASN	0	-0.012	0.001	52.749	0.002	0.002	0.000	0.000	0.000	0.000
67	A	109	PRO	0	-0.001	0.030	49.969	0.001	0.001	0.000	0.000	0.000	0.000
68	A	110	PHE	0	0.040	-0.007	47.627	0.001	0.001	0.000	0.000	0.000	0.000
69	A	111	SER	0	-0.010	0.005	51.029	0.000	0.000	0.000	0.000	0.000	0.000
70	A	112	TYR	0	-0.024	-0.014	48.975	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	113	PRO	0	0.029	0.008	47.336	0.001	0.001	0.000	0.000	0.000	0.000
72	A	114	TYR	0	-0.019	-0.015	40.467	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	115	LYS	1	0.834	0.916	43.510	-0.051	-0.051	0.000	0.000	0.000	0.000
74	A	116	LYS	1	0.933	0.969	39.342	-0.074	-0.074	0.000	0.000	0.000	0.000
75	A	117	LEU	0	-0.061	-0.031	37.899	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	118	ASP	-1	-0.867	-0.933	35.518	0.084	0.084	0.000	0.000	0.000	0.000
77	A	119	TYR	0	-0.043	-0.043	30.521	0.002	0.002	0.000	0.000	0.000	0.000
78	A	120	GLY	0	0.025	0.007	32.387	0.003	0.003	0.000	0.000	0.000	0.000
79	A	121	LYS	1	0.840	0.928	30.516	-0.101	-0.101	0.000	0.000	0.000	0.000
80	A	122	TRP	0	0.005	0.003	35.814	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	123	GLU	-1	-0.786	-0.876	39.137	0.051	0.051	0.000	0.000	0.000	0.000
82	A	124	LEU	0	0.006	0.006	41.520	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	125	TYR	0	-0.037	-0.042	44.843	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	126	ILE	0	-0.030	-0.003	47.384	0.000	0.000	0.000	0.000	0.000	0.000
85	A	127	PRO	0	0.024	0.001	50.377	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	128	PRO	0	0.036	0.032	53.174	0.000	0.000	0.000	0.000	0.000	0.000
87	A	129	LYS	1	0.888	0.948	54.818	-0.020	-0.020	0.000	0.000	0.000	0.000
88	A	130	GLN	0	0.057	0.019	57.753	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	131	ASN	0	-0.032	-0.006	60.675	0.000	0.000	0.000	0.000	0.000	0.000
90	A	132	LYS	1	0.938	0.970	58.414	-0.016	-0.016	0.000	0.000	0.000	0.000
91	A	133	SER	0	-0.004	0.001	58.045	0.000	0.000	0.000	0.000	0.000	0.000
92	A	134	VAL	0	0.066	0.024	51.793	0.001	0.001	0.000	0.000	0.000	0.000
93	A	135	LEU	0	-0.029	-0.013	50.957	0.000	0.000	0.000	0.000	0.000	0.000
94	A	136	VAL	0	0.018	0.007	47.525	0.000	0.000	0.000	0.000	0.000	0.000
95	A	137	PRO	0	-0.019	0.000	49.951	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	138	HIS	0	0.068	0.044	46.599	0.002	0.002	0.000	0.000	0.000	0.000
97	A	139	GLY	0	0.019	0.014	48.013	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	140	SER	0	-0.099	-0.049	49.087	0.001	0.001	0.000	0.000	0.000	0.000
99	A	141	LYS	1	0.865	0.917	46.856	-0.020	-0.020	0.000	0.000	0.000	0.000
100	A	142	LEU	0	-0.018	-0.005	44.082	0.000	0.000	0.000	0.000	0.000	0.000
101	A	143	LYS	1	0.854	0.904	42.887	-0.034	-0.034	0.000	0.000	0.000	0.000
102	A	144	VAL	0	-0.002	0.013	39.299	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	145	VAL	0	-0.029	-0.012	42.288	0.001	0.001	0.000	0.000	0.000	0.000
104	A	146	ILE	0	-0.001	-0.003	38.549	0.002	0.002	0.000	0.000	0.000	0.000
105	A	147	THR	0	0.036	0.027	41.810	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	148	SER	0	0.035	0.019	40.495	0.003	0.003	0.000	0.000	0.000	0.000
107	A	149	LYS	1	0.948	0.967	36.137	-0.092	-0.092	0.000	0.000	0.000	0.000
108	A	150	SER	0	-0.045	-0.030	41.445	0.000	0.000	0.000	0.000	0.000	0.000
109	A	151	GLY	0	-0.010	0.007	43.974	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	152	GLU	-1	-0.982	-0.983	41.509	0.057	0.057	0.000	0.000	0.000	0.000
111	A	153	ILE	0	-0.010	-0.017	44.260	0.002	0.002	0.000	0.000	0.000	0.000
112	A	154	LEU	0	-0.021	0.000	38.758	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	155	TYR	0	0.020	0.009	42.555	0.000	0.000	0.000	0.000	0.000	0.000
114	A	156	ARG	1	0.842	0.920	36.513	-0.061	-0.061	0.000	0.000	0.000	0.000
115	A	157	ILE	0	0.008	0.015	37.154	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	158	SER	0	-0.047	-0.041	36.808	0.003	0.003	0.000	0.000	0.000	0.000
117	A	159	PRO	0	-0.003	-0.010	31.413	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	160	TRP	0	-0.020	-0.023	29.544	0.000	0.000	0.000	0.000	0.000	0.000
119	A	161	ALA	0	-0.044	0.002	34.138	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	162	LYS	1	0.913	0.944	35.603	-0.022	-0.022	0.000	0.000	0.000	0.000
121	A	163	TYR	0	-0.014	-0.013	37.581	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	164	VAL	0	0.007	0.012	37.433	0.002	0.002	0.000	0.000	0.000	0.000
123	A	165	VAL	0	0.033	0.024	40.386	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	166	ARG	1	0.897	0.963	39.733	-0.020	-0.020	0.000	0.000	0.000	0.000
125	A	167	GLU	-1	-0.866	-0.920	44.108	0.016	0.016	0.000	0.000	0.000	0.000
126	A	168	GLY	0	0.019	0.004	47.905	0.001	0.001	0.000	0.000	0.000	0.000
127	A	169	ASP	-1	-0.911	-0.954	47.804	0.012	0.012	0.000	0.000	0.000	0.000
128	A	170	ASN	0	-0.085	-0.036	46.609	0.002	0.002	0.000	0.000	0.000	0.000
129	A	171	VAL	0	0.009	0.005	42.426	0.000	0.000	0.000	0.000	0.000	0.000
130	A	172	ASN	0	-0.030	-0.014	41.553	0.001	0.001	0.000	0.000	0.000	0.000
131	A	173	TYR	0	-0.032	-0.011	38.651	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	174	ASP	-1	-0.839	-0.940	41.872	0.030	0.030	0.000	0.000	0.000	0.000
133	A	175	TRP	0	-0.019	-0.026	40.684	0.001	0.001	0.000	0.000	0.000	0.000
134	A	176	ILE	0	-0.034	-0.010	42.423	0.000	0.000	0.000	0.000	0.000	0.000
135	A	177	HIS	0	-0.024	-0.001	43.032	0.002	0.002	0.000	0.000	0.000	0.000
136	A	178	TRP	0	-0.066	-0.062	42.195	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	179	ASP	-1	-0.818	-0.883	43.903	0.020	0.020	0.000	0.000	0.000	0.000
138	A	180	PRO	0	-0.006	0.005	45.261	0.000	0.000	0.000	0.000	0.000	0.000
139	A	181	GLU	-1	-0.929	-0.954	48.204	0.007	0.007	0.000	0.000	0.000	0.000
140	A	182	HIS	0	-0.062	-0.043	49.336	0.000	0.000	0.000	0.000	0.000	0.000
141	A	183	SER	0	0.016	0.017	43.778	0.000	0.000	0.000	0.000	0.000	0.000
142	A	184	TYR	0	-0.037	-0.049	41.700	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	185	GLU	-1	-0.933	-0.954	42.859	0.001	0.001	0.000	0.000	0.000	0.000
144	A	186	PHE	0	0.004	-0.016	37.232	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	187	LYS	1	0.797	0.889	41.863	0.004	0.004	0.000	0.000	0.000	0.000
146	A	188	HIS	0	-0.026	0.000	40.806	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	189	SER	0	-0.025	-0.004	38.467	0.001	0.001	0.000	0.000	0.000	0.000
148	A	190	ARG	1	0.950	0.965	31.254	0.031	0.031	0.000	0.000	0.000	0.000
149	A	191	PRO	0	-0.014	0.013	33.826	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	192	LYS	1	0.939	0.968	33.672	0.050	0.050	0.000	0.000	0.000	0.000
151	A	193	LYS	1	0.927	0.976	23.747	0.082	0.082	0.000	0.000	0.000	0.000
152	A	194	PRO	0	0.004	0.005	29.014	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	195	ARG	1	0.913	0.972	28.584	0.087	0.087	0.000	0.000	0.000	0.000
154	A	196	SER	0	0.015	-0.009	26.970	-0.010	-0.010	0.000	0.000	0.000	0.000
155	A	197	LEU	0	-0.018	0.010	23.670	0.008	0.008	0.000	0.000	0.000	0.000
156	A	198	ARG	1	0.736	0.839	27.476	0.060	0.060	0.000	0.000	0.000	0.000
157	A	199	ILE	0	-0.001	-0.018	24.769	0.006	0.006	0.000	0.000	0.000	0.000
158	A	200	TYR	0	-0.019	-0.053	29.216	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	201	GLU	-1	-0.812	-0.902	26.561	-0.044	-0.044	0.000	0.000	0.000	0.000
160	A	202	SER	0	-0.014	-0.026	30.319	0.001	0.001	0.000	0.000	0.000	0.000
161	A	203	HIS	0	0.066	0.031	32.128	0.000	0.000	0.000	0.000	0.000	0.000
162	A	204	VAL	0	0.046	0.026	34.508	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	205	GLY	0	0.036	0.033	37.403	0.000	0.000	0.000	0.000	0.000	0.000
164	A	206	ILE	0	0.008	0.011	35.643	0.000	0.000	0.000	0.000	0.000	0.000
165	A	207	SER	0	-0.043	-0.029	38.897	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	208	SER	0	0.021	0.014	40.569	0.000	0.000	0.000	0.000	0.000	0.000
167	A	209	HIS	0	0.056	0.030	44.010	0.000	0.000	0.000	0.000	0.000	0.000
168	A	210	GLU	-1	-0.845	-0.913	46.575	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	211	GLY	0	0.014	0.015	45.649	0.000	0.000	0.000	0.000	0.000	0.000
170	A	212	LYS	1	0.817	0.881	45.372	0.005	0.005	0.000	0.000	0.000	0.000
171	A	213	VAL	0	-0.011	0.004	40.570	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	214	ALA	0	-0.080	-0.021	41.994	0.001	0.001	0.000	0.000	0.000	0.000
173	A	215	SER	0	0.060	0.008	41.838	0.001	0.001	0.000	0.000	0.000	0.000
174	A	216	TYR	0	0.021	-0.022	36.776	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	217	LYS	1	0.933	0.961	41.397	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	218	HIS	0	-0.020	-0.001	42.830	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	219	PHE	0	0.060	0.010	35.982	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	220	THR	0	0.033	0.000	41.589	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	221	CYS	0	-0.056	-0.020	42.621	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	222	ASN	0	-0.049	-0.044	45.076	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	223	VAL	0	-0.050	-0.009	39.287	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	224	LEU	0	0.028	0.020	37.966	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	225	PRO	0	0.005	0.002	40.741	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	226	ARG	1	0.847	0.907	41.187	0.024	0.024	0.000	0.000	0.000	0.000
185	A	227	ILE	0	0.026	0.011	35.850	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	228	LYS	1	0.934	0.969	38.178	0.032	0.032	0.000	0.000	0.000	0.000
187	A	229	GLY	0	-0.033	-0.007	39.840	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	230	LEU	0	-0.013	-0.010	38.069	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	231	GLY	0	0.005	0.006	37.790	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	232	TYR	0	-0.041	-0.048	31.784	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	233	ASN	0	-0.004	-0.007	31.157	0.003	0.003	0.000	0.000	0.000	0.000
192	A	234	CYS	0	-0.017	-0.001	28.649	0.000	0.000	0.000	0.000	0.000	0.000
193	A	235	ILE	0	0.020	0.032	31.284	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	236	GLN	0	-0.022	-0.023	25.166	-0.007	-0.007	0.000	0.000	0.000	0.000
195	A	237	LEU	0	-0.003	-0.002	28.889	0.001	0.001	0.000	0.000	0.000	0.000
196	A	238	MET	0	0.017	0.017	26.870	0.002	0.002	0.000	0.000	0.000	0.000
197	A	239	ALA	0	-0.031	-0.014	29.342	0.002	0.002	0.000	0.000	0.000	0.000
198	A	240	ILE	0	0.053	0.035	30.495	0.001	0.001	0.000	0.000	0.000	0.000
199	A	241	MET	0	0.011	0.023	25.912	0.002	0.002	0.000	0.000	0.000	0.000
200	A	242	GLU	-1	-0.724	-0.830	30.800	0.017	0.017	0.000	0.000	0.000	0.000
201	A	243	HIS	0	-0.026	-0.021	31.449	0.003	0.003	0.000	0.000	0.000	0.000
202	A	244	ALA	0	0.049	0.038	33.348	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	245	TYR	0	0.016	-0.005	32.930	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	246	TYR	0	0.087	0.034	34.161	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	247	ALA	0	0.018	0.009	35.229	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	248	SER	0	-0.080	-0.046	30.092	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	249	PHE	0	0.020	-0.007	29.368	0.000	0.000	0.000	0.000	0.000	0.000
208	A	250	GLY	0	0.037	0.015	29.911	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	251	TYR	0	-0.034	-0.026	23.335	0.004	0.004	0.000	0.000	0.000	0.000
210	A	252	GLN	0	-0.030	-0.018	26.393	0.010	0.010	0.000	0.000	0.000	0.000
211	A	253	ILE	0	0.005	0.014	26.831	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	254	THR	0	-0.027	-0.017	29.435	0.006	0.006	0.000	0.000	0.000	0.000
213	A	255	SER	0	0.013	-0.003	32.312	0.004	0.004	0.000	0.000	0.000	0.000
214	A	256	PHE	0	0.057	0.010	25.076	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	257	PHE	0	0.001	0.016	28.879	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	258	ALA	0	-0.008	0.015	31.992	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	259	ALA	0	0.004	0.012	33.690	0.000	0.000	0.000	0.000	0.000	0.000
218	A	260	SER	0	-0.077	-0.070	34.879	0.000	0.000	0.000	0.000	0.000	0.000
219	A	261	SER	0	0.027	-0.001	36.546	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	262	ARG	1	0.779	0.896	36.400	-0.015	-0.015	0.000	0.000	0.000	0.000
221	A	263	TYR	0	-0.065	-0.035	34.758	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	264	GLY	0	0.029	0.015	41.178	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	265	SER	0	-0.040	-0.049	41.711	0.002	0.002	0.000	0.000	0.000	0.000
224	A	266	PRO	0	0.038	0.002	39.095	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	267	GLU	-1	-0.742	-0.877	39.888	0.008	0.008	0.000	0.000	0.000	0.000
226	A	268	GLU	-1	-0.810	-0.868	42.256	0.000	0.000	0.000	0.000	0.000	0.000
227	A	269	LEU	0	-0.028	-0.001	34.396	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	270	GLN	0	-0.015	-0.031	37.855	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	271	GLU	-1	-0.914	-0.947	39.019	-0.008	-0.008	0.000	0.000	0.000	0.000
230	A	272	LEU	0	-0.070	-0.005	36.588	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	273	VAL	0	0.011	-0.003	34.197	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	274	ASP	-1	-0.714	-0.836	36.923	-0.014	-0.014	0.000	0.000	0.000	0.000
233	A	275	THR	0	-0.019	-0.025	39.581	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	276	ALA	0	-0.012	0.004	36.548	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	277	HIS	0	-0.030	-0.036	33.216	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	278	SER	0	-0.079	-0.025	37.950	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	279	MET	0	-0.047	-0.016	40.007	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	280	GLY	0	-0.075	-0.041	38.082	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	281	ILE	0	-0.073	-0.030	34.154	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	282	ILE	0	0.009	0.015	28.381	0.003	0.003	0.000	0.000	0.000	0.000
241	A	283	VAL	0	0.006	-0.020	31.241	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	284	LEU	0	-0.037	-0.004	24.641	0.001	0.001	0.000	0.000	0.000	0.000
243	A	285	LEU	0	0.015	0.012	26.682	0.001	0.001	0.000	0.000	0.000	0.000
244	A	286	ASP	-1	-0.768	-0.874	24.543	-0.028	-0.028	0.000	0.000	0.000	0.000
245	A	287	VAL	0	-0.017	-0.016	21.914	0.007	0.007	0.000	0.000	0.000	0.000
246	A	288	VAL	0	0.013	0.014	21.903	0.000	0.000	0.000	0.000	0.000	0.000
247	A	289	HIS	0	0.017	-0.003	20.119	0.011	0.011	0.000	0.000	0.000	0.000
248	A	290	SER	0	0.017	-0.005	18.750	0.016	0.016	0.000	0.000	0.000	0.000
249	A	291	HIS	0	-0.041	-0.004	19.669	0.025	0.025	0.000	0.000	0.000	0.000
250	A	292	ALA	0	-0.012	0.004	22.560	-0.009	-0.009	0.000	0.000	0.000	0.000
251	A	293	SER	0	0.011	0.010	26.293	0.003	0.003	0.000	0.000	0.000	0.000
252	A	294	LYS	1	0.860	0.910	27.924	-0.074	-0.074	0.000	0.000	0.000	0.000
253	A	295	ASN	0	-0.053	-0.021	30.895	0.002	0.002	0.000	0.000	0.000	0.000
254	A	296	SER	0	0.012	0.000	33.419	0.002	0.002	0.000	0.000	0.000	0.000
255	A	297	ALA	0	-0.033	-0.008	35.679	0.000	0.000	0.000	0.000	0.000	0.000
256	A	298	ASP	-1	-0.785	-0.895	37.523	0.037	0.037	0.000	0.000	0.000	0.000
257	A	299	GLY	0	0.010	0.001	33.576	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	300	LEU	0	0.004	0.015	27.689	0.001	0.001	0.000	0.000	0.000	0.000
259	A	301	ASN	0	-0.018	-0.012	30.270	0.015	0.015	0.000	0.000	0.000	0.000
260	A	302	MET	0	-0.021	0.003	31.131	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	303	PHE	0	0.047	0.030	32.444	-0.005	-0.005	0.000	0.000	0.000	0.000
262	A	304	ASP	-1	-0.741	-0.905	33.151	0.096	0.096	0.000	0.000	0.000	0.000
263	A	305	GLY	0	-0.010	-0.010	35.508	0.001	0.001	0.000	0.000	0.000	0.000
264	A	306	THR	0	-0.043	-0.014	31.422	0.000	0.000	0.000	0.000	0.000	0.000
265	A	307	ASP	-1	-0.816	-0.902	28.727	0.132	0.132	0.000	0.000	0.000	0.000
266	A	308	SER	0	-0.020	-0.014	26.835	0.008	0.008	0.000	0.000	0.000	0.000
267	A	309	CYS	0	-0.048	0.007	28.092	0.000	0.000	0.000	0.000	0.000	0.000
268	A	310	TYR	0	0.060	0.012	26.360	0.009	0.009	0.000	0.000	0.000	0.000
269	A	311	PHE	0	-0.004	-0.010	23.761	0.006	0.006	0.000	0.000	0.000	0.000
270	A	312	HIS	0	0.047	0.028	18.853	0.022	0.022	0.000	0.000	0.000	0.000
271	A	313	SER	0	-0.029	-0.030	23.351	-0.013	-0.013	0.000	0.000	0.000	0.000
272	A	314	GLY	0	-0.004	-0.005	24.446	0.017	0.017	0.000	0.000	0.000	0.000
273	A	315	PRO	0	0.005	-0.028	23.626	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	316	ARG	1	0.890	0.949	14.770	-0.369	-0.369	0.000	0.000	0.000	0.000
275	A	317	GLY	0	-0.022	-0.012	20.188	0.008	0.008	0.000	0.000	0.000	0.000
276	A	318	THR	0	-0.067	-0.034	22.627	-0.022	-0.022	0.000	0.000	0.000	0.000
277	A	319	HIS	0	0.032	0.030	19.106	0.010	0.010	0.000	0.000	0.000	0.000
278	A	320	ASP	-1	-0.876	-0.955	22.419	0.101	0.101	0.000	0.000	0.000	0.000
279	A	321	LEU	0	-0.054	-0.021	21.723	-0.009	-0.009	0.000	0.000	0.000	0.000
280	A	322	TRP	0	-0.013	-0.022	19.386	-0.007	-0.007	0.000	0.000	0.000	0.000
281	A	323	ASP	-1	-0.839	-0.878	25.272	0.062	0.062	0.000	0.000	0.000	0.000
282	A	324	SER	0	-0.055	-0.026	24.491	-0.007	-0.007	0.000	0.000	0.000	0.000
283	A	325	ARG	1	0.764	0.879	25.028	-0.112	-0.112	0.000	0.000	0.000	0.000
284	A	326	LEU	0	0.020	0.006	18.630	-0.006	-0.006	0.000	0.000	0.000	0.000
285	A	327	PHE	0	0.007	-0.008	20.317	0.006	0.006	0.000	0.000	0.000	0.000
286	A	328	ALA	0	-0.009	0.009	19.642	0.022	0.022	0.000	0.000	0.000	0.000
287	A	329	TYR	0	0.007	-0.034	16.446	-0.005	-0.005	0.000	0.000	0.000	0.000
288	A	330	SER	0	-0.001	-0.022	16.947	-0.020	-0.020	0.000	0.000	0.000	0.000
289	A	331	SER	0	-0.092	-0.031	18.366	-0.010	-0.010	0.000	0.000	0.000	0.000
290	A	332	TRP	0	0.014	-0.015	21.323	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	333	GLU	-1	-0.726	-0.848	23.602	0.094	0.094	0.000	0.000	0.000	0.000
292	A	334	VAL	0	-0.003	0.014	21.647	-0.015	-0.015	0.000	0.000	0.000	0.000
293	A	335	LEU	0	0.001	0.006	18.099	-0.014	-0.014	0.000	0.000	0.000	0.000
294	A	336	ARG	1	0.728	0.827	22.122	-0.109	-0.109	0.000	0.000	0.000	0.000
295	A	337	PHE	0	-0.011	-0.003	25.521	-0.011	-0.011	0.000	0.000	0.000	0.000
296	A	338	LEU	0	0.016	0.007	20.465	-0.011	-0.011	0.000	0.000	0.000	0.000
297	A	339	LEU	0	-0.007	-0.009	19.694	-0.013	-0.013	0.000	0.000	0.000	0.000
298	A	340	SER	0	0.010	-0.021	23.492	-0.013	-0.013	0.000	0.000	0.000	0.000
299	A	341	ASN	0	-0.044	-0.013	25.514	-0.010	-0.010	0.000	0.000	0.000	0.000
300	A	342	ILE	0	-0.033	-0.007	21.621	-0.007	-0.007	0.000	0.000	0.000	0.000
301	A	343	ARG	1	0.767	0.859	25.114	-0.029	-0.029	0.000	0.000	0.000	0.000
302	A	344	TRP	0	-0.010	-0.002	27.607	-0.005	-0.005	0.000	0.000	0.000	0.000
303	A	345	TRP	0	-0.003	-0.010	26.938	-0.007	-0.007	0.000	0.000	0.000	0.000
304	A	346	LEU	0	-0.027	-0.010	25.299	-0.005	-0.005	0.000	0.000	0.000	0.000
305	A	347	GLU	-1	-0.855	-0.911	29.511	0.004	0.004	0.000	0.000	0.000	0.000
306	A	348	GLU	-1	-0.838	-0.901	32.664	0.014	0.014	0.000	0.000	0.000	0.000
307	A	349	TYR	0	0.000	-0.021	32.804	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	350	ARG	1	0.854	0.947	32.632	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	351	PHE	0	0.032	0.014	28.738	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	352	ASP	-1	-0.806	-0.891	28.759	-0.029	-0.029	0.000	0.000	0.000	0.000
311	A	353	GLY	0	-0.006	-0.032	24.779	-0.007	-0.007	0.000	0.000	0.000	0.000
312	A	354	PHE	0	-0.037	-0.013	21.730	0.006	0.006	0.000	0.000	0.000	0.000
313	A	355	ARG	1	0.793	0.881	20.361	0.030	0.030	0.000	0.000	0.000	0.000
314	A	356	PHE	0	-0.023	-0.015	17.307	0.011	0.011	0.000	0.000	0.000	0.000
315	A	357	ASP	-1	-0.744	-0.865	18.158	-0.032	-0.032	0.000	0.000	0.000	0.000
316	A	358	GLY	0	-0.008	-0.009	18.198	0.016	0.016	0.000	0.000	0.000	0.000
317	A	359	VAL	0	-0.013	-0.019	12.152	0.027	0.027	0.000	0.000	0.000	0.000
318	A	360	THR	0	-0.013	-0.039	12.095	0.026	0.026	0.000	0.000	0.000	0.000
319	A	361	SER	0	-0.001	-0.005	12.620	0.025	0.025	0.000	0.000	0.000	0.000
320	A	362	MET	0	-0.063	-0.003	14.109	0.020	0.020	0.000	0.000	0.000	0.000
321	A	363	LEU	0	-0.011	0.005	8.425	0.062	0.062	0.000	0.000	0.000	0.000
322	A	364	TYR	0	-0.025	-0.001	6.288	0.120	0.120	0.000	0.000	0.000	0.000
323	A	365	HIS	0	0.019	0.016	11.158	-0.055	-0.055	0.000	0.000	0.000	0.000
324	A	384	GLN	0	-0.006	-0.004	7.480	-0.004	-0.004	0.000	0.000	0.000	0.000
325	A	385	VAL	0	-0.021	-0.029	4.022	-0.285	-0.161	-0.001	-0.016	-0.108	0.000
326	A	386	ASP	-1	-0.785	-0.891	7.210	0.628	0.628	0.000	0.000	0.000	0.000
327	A	387	GLU	-1	-0.789	-0.869	6.554	2.042	2.042	0.000	0.000	0.000	0.000
328	A	388	ASP	-1	-0.837	-0.881	9.602	0.382	0.382	0.000	0.000	0.000	0.000
329	A	389	ALA	0	-0.002	0.003	12.436	-0.069	-0.069	0.000	0.000	0.000	0.000
330	A	390	LEU	0	-0.003	-0.007	6.213	-0.060	-0.060	0.000	0.000	0.000	0.000
331	A	391	THR	0	-0.010	-0.029	10.576	-0.077	-0.077	0.000	0.000	0.000	0.000
332	A	392	TYR	0	-0.006	-0.019	12.422	-0.053	-0.053	0.000	0.000	0.000	0.000
333	A	393	LEU	0	0.016	0.011	12.205	-0.037	-0.037	0.000	0.000	0.000	0.000
334	A	394	MET	0	-0.052	0.003	9.452	-0.059	-0.059	0.000	0.000	0.000	0.000
335	A	395	LEU	0	-0.025	-0.016	13.430	-0.031	-0.031	0.000	0.000	0.000	0.000
336	A	396	ALA	0	0.015	0.012	16.787	-0.017	-0.017	0.000	0.000	0.000	0.000
337	A	397	ASN	0	0.036	0.014	13.768	-0.017	-0.017	0.000	0.000	0.000	0.000
338	A	398	HIS	0	-0.010	-0.006	16.970	-0.021	-0.021	0.000	0.000	0.000	0.000
339	A	399	LEU	0	-0.025	-0.003	18.491	-0.007	-0.007	0.000	0.000	0.000	0.000
340	A	400	VAL	0	0.021	0.007	20.965	-0.005	-0.005	0.000	0.000	0.000	0.000
341	A	401	HIS	1	0.814	0.898	18.169	0.068	0.068	0.000	0.000	0.000	0.000
342	A	402	THR	0	-0.058	-0.033	21.573	-0.006	-0.006	0.000	0.000	0.000	0.000
343	A	403	LEU	0	-0.052	-0.015	23.843	0.001	0.001	0.000	0.000	0.000	0.000
344	A	404	CYS	0	-0.027	-0.005	25.726	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	405	PRO	0	0.055	0.034	24.051	-0.004	-0.004	0.000	0.000	0.000	0.000
346	A	406	ASP	-1	-0.900	-0.976	24.362	-0.063	-0.063	0.000	0.000	0.000	0.000
347	A	407	SER	0	-0.009	0.000	24.696	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	408	ILE	0	-0.048	-0.020	22.082	-0.010	-0.010	0.000	0.000	0.000	0.000
349	A	409	THR	0	-0.016	-0.020	17.504	0.004	0.004	0.000	0.000	0.000	0.000
350	A	410	ILE	0	-0.025	-0.023	18.361	-0.021	-0.021	0.000	0.000	0.000	0.000
351	A	411	ALA	0	0.021	0.012	14.071	0.020	0.020	0.000	0.000	0.000	0.000
352	A	412	GLU	-1	-0.841	-0.916	16.134	-0.058	-0.058	0.000	0.000	0.000	0.000
353	A	413	ASP	-1	-0.762	-0.859	10.872	-0.162	-0.162	0.000	0.000	0.000	0.000
354	A	414	VAL	0	0.050	0.013	14.006	-0.039	-0.039	0.000	0.000	0.000	0.000
355	A	415	SER	0	-0.123	-0.072	9.405	-0.034	-0.034	0.000	0.000	0.000	0.000
356	A	416	GLY	0	0.002	0.007	9.570	-0.066	-0.066	0.000	0.000	0.000	0.000
357	A	417	MET	0	-0.049	-0.004	4.986	-0.120	-0.120	0.000	0.000	0.000	0.000
358	A	418	PRO	0	0.018	-0.006	3.144	-0.577	0.031	0.056	-0.127	-0.536	0.000
359	A	419	ALA	0	0.030	0.008	4.963	0.069	0.150	-0.001	-0.002	-0.078	0.000
360	A	420	LEU	0	0.032	0.037	7.034	0.127	0.127	0.000	0.000	0.000	0.000
361	A	421	CYS	0	-0.051	-0.034	8.952	0.087	0.087	0.000	0.000	0.000	0.000
362	A	422	SER	0	0.003	0.021	9.518	-0.028	-0.028	0.000	0.000	0.000	0.000
363	A	423	PRO	0	0.041	-0.004	11.692	0.032	0.032	0.000	0.000	0.000	0.000
364	A	424	ILE	0	0.075	0.049	11.313	-0.059	-0.059	0.000	0.000	0.000	0.000
365	A	425	SER	0	-0.049	-0.016	11.487	-0.022	-0.022	0.000	0.000	0.000	0.000
366	A	426	GLN	0	-0.039	-0.024	10.707	-0.002	-0.002	0.000	0.000	0.000	0.000
367	A	427	GLY	0	-0.012	-0.004	7.500	-0.148	-0.148	0.000	0.000	0.000	0.000
368	A	428	GLY	0	-0.016	-0.007	6.681	-0.094	-0.094	0.000	0.000	0.000	0.000
369	A	429	GLY	0	0.007	-0.017	8.814	0.104	0.104	0.000	0.000	0.000	0.000
370	A	430	GLY	0	-0.019	-0.018	9.971	0.057	0.057	0.000	0.000	0.000	0.000
371	A	431	PHE	0	-0.029	-0.002	12.062	0.022	0.022	0.000	0.000	0.000	0.000
372	A	432	ASP	-1	-0.839	-0.892	14.865	-0.150	-0.150	0.000	0.000	0.000	0.000
373	A	433	TYR	0	-0.005	-0.006	17.063	-0.019	-0.019	0.000	0.000	0.000	0.000
374	A	434	ARG	1	0.984	0.986	12.149	0.280	0.280	0.000	0.000	0.000	0.000
375	A	435	LEU	0	0.021	0.022	16.043	0.000	0.000	0.000	0.000	0.000	0.000
376	A	436	ALA	0	-0.011	-0.009	17.174	-0.021	-0.021	0.000	0.000	0.000	0.000
377	A	437	MET	0	-0.010	-0.013	17.713	0.006	0.006	0.000	0.000	0.000	0.000
378	A	438	ALA	0	0.029	0.023	18.006	0.006	0.006	0.000	0.000	0.000	0.000
379	A	439	ILE	0	-0.029	-0.018	19.933	0.007	0.007	0.000	0.000	0.000	0.000
380	A	440	PRO	0	0.015	0.007	22.761	0.006	0.006	0.000	0.000	0.000	0.000
381	A	441	ASP	-1	-0.887	-0.934	20.751	-0.107	-0.107	0.000	0.000	0.000	0.000
382	A	442	LYS	1	0.786	0.888	24.065	0.133	0.133	0.000	0.000	0.000	0.000
383	A	443	TRP	0	0.009	-0.009	25.601	0.006	0.006	0.000	0.000	0.000	0.000
384	A	444	ILE	0	0.020	0.022	26.510	0.007	0.007	0.000	0.000	0.000	0.000
385	A	445	GLN	0	0.006	0.011	26.383	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	446	LEU	0	-0.048	-0.025	28.736	0.004	0.004	0.000	0.000	0.000	0.000
387	A	447	LEU	0	-0.010	-0.009	31.258	0.005	0.005	0.000	0.000	0.000	0.000
388	A	448	LYS	1	0.816	0.923	28.271	0.069	0.069	0.000	0.000	0.000	0.000
389	A	449	GLU	-1	-0.886	-0.955	29.202	-0.072	-0.072	0.000	0.000	0.000	0.000
390	A	450	PHE	0	-0.076	-0.019	29.780	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	451	LYS	1	0.856	0.917	34.887	0.057	0.057	0.000	0.000	0.000	0.000
392	A	452	ASP	-1	-0.711	-0.817	37.156	-0.059	-0.059	0.000	0.000	0.000	0.000
393	A	453	GLU	-1	-0.926	-0.980	37.940	-0.056	-0.056	0.000	0.000	0.000	0.000
394	A	454	ASP	-1	-0.849	-0.910	35.736	-0.063	-0.063	0.000	0.000	0.000	0.000
395	A	455	TRP	0	-0.025	-0.009	33.220	-0.007	-0.007	0.000	0.000	0.000	0.000
396	A	456	ASN	0	0.027	0.031	28.613	0.000	0.000	0.000	0.000	0.000	0.000
397	A	457	MET	0	0.008	0.003	30.157	-0.004	-0.004	0.000	0.000	0.000	0.000
398	A	458	GLY	0	-0.003	-0.018	28.928	-0.007	-0.007	0.000	0.000	0.000	0.000
399	A	459	ASP	-1	-0.855	-0.924	25.776	-0.149	-0.149	0.000	0.000	0.000	0.000
400	A	460	ILE	0	-0.008	0.008	25.354	-0.011	-0.011	0.000	0.000	0.000	0.000
401	A	461	VAL	0	0.008	-0.002	26.022	-0.007	-0.007	0.000	0.000	0.000	0.000
402	A	462	TYR	0	-0.029	0.003	17.468	-0.018	-0.018	0.000	0.000	0.000	0.000
403	A	463	THR	0	-0.017	-0.029	21.326	-0.020	-0.020	0.000	0.000	0.000	0.000
404	A	464	LEU	0	-0.012	0.008	21.234	-0.010	-0.010	0.000	0.000	0.000	0.000
405	A	465	THR	0	-0.022	-0.021	21.985	-0.008	-0.008	0.000	0.000	0.000	0.000
406	A	466	ASN	0	-0.079	-0.043	15.432	-0.038	-0.038	0.000	0.000	0.000	0.000
407	A	467	ARG	1	0.829	0.908	15.593	0.199	0.199	0.000	0.000	0.000	0.000
408	A	468	ARG	1	0.910	0.967	13.727	0.262	0.262	0.000	0.000	0.000	0.000
409	A	469	TYR	0	-0.021	-0.016	14.980	0.014	0.014	0.000	0.000	0.000	0.000
410	A	470	LEU	0	-0.028	-0.016	9.358	-0.028	-0.028	0.000	0.000	0.000	0.000
411	A	471	GLU	-1	-0.806	-0.895	9.447	-0.450	-0.450	0.000	0.000	0.000	0.000
412	A	472	LYS	1	0.801	0.907	13.952	0.180	0.180	0.000	0.000	0.000	0.000
413	A	473	CYS	0	-0.077	-0.033	16.618	0.002	0.002	0.000	0.000	0.000	0.000
414	A	474	ILE	0	0.000	-0.004	18.289	0.010	0.010	0.000	0.000	0.000	0.000
415	A	475	ALA	0	0.015	0.000	21.489	-0.002	-0.002	0.000	0.000	0.000	0.000
416	A	476	TYR	0	0.029	0.002	21.514	0.007	0.007	0.000	0.000	0.000	0.000
417	A	477	ALA	0	-0.009	0.001	25.655	-0.005	-0.005	0.000	0.000	0.000	0.000
418	A	478	GLU	-1	-0.812	-0.925	28.062	-0.054	-0.054	0.000	0.000	0.000	0.000
419	A	479	SER	0	0.005	-0.012	25.371	0.002	0.002	0.000	0.000	0.000	0.000
420	A	480	HIS	1	0.896	0.937	25.131	0.036	0.036	0.000	0.000	0.000	0.000
421	A	481	ASP	-1	-0.854	-0.937	25.254	-0.027	-0.027	0.000	0.000	0.000	0.000
422	A	482	GLN	0	0.055	0.053	27.336	-0.002	-0.002	0.000	0.000	0.000	0.000
423	A	483	ALA	0	-0.052	-0.015	30.460	0.001	0.001	0.000	0.000	0.000	0.000
424	A	484	LEU	0	0.001	0.006	30.302	0.004	0.004	0.000	0.000	0.000	0.000
425	A	485	VAL	0	-0.009	-0.006	33.902	-0.002	-0.002	0.000	0.000	0.000	0.000
426	A	486	GLY	0	-0.061	-0.025	34.773	0.001	0.001	0.000	0.000	0.000	0.000
427	A	487	ASP	-1	-0.861	-0.916	29.904	-0.042	-0.042	0.000	0.000	0.000	0.000
428	A	488	LYS	1	0.815	0.912	32.715	0.037	0.037	0.000	0.000	0.000	0.000
429	A	489	SER	0	0.079	0.044	32.700	-0.004	-0.004	0.000	0.000	0.000	0.000
430	A	490	LEU	0	-0.026	-0.035	31.145	0.000	0.000	0.000	0.000	0.000	0.000
431	A	491	ALA	0	0.015	0.006	34.662	0.000	0.000	0.000	0.000	0.000	0.000
432	A	492	PHE	0	0.019	-0.005	37.558	0.001	0.001	0.000	0.000	0.000	0.000
433	A	493	TRP	0	0.013	-0.006	32.020	0.002	0.002	0.000	0.000	0.000	0.000
434	A	494	LEU	0	-0.095	-0.026	36.595	0.000	0.000	0.000	0.000	0.000	0.000
435	A	495	MET	0	-0.033	-0.014	39.261	0.001	0.001	0.000	0.000	0.000	0.000
436	A	496	ASP	-1	-0.870	-0.937	41.103	-0.029	-0.029	0.000	0.000	0.000	0.000
437	A	497	ALA	0	0.034	0.004	42.471	0.001	0.001	0.000	0.000	0.000	0.000
438	A	498	GLU	-1	-0.799	-0.881	45.946	-0.028	-0.028	0.000	0.000	0.000	0.000
439	A	499	MET	0	-0.079	0.006	40.303	0.001	0.001	0.000	0.000	0.000	0.000
440	A	500	TYR	0	-0.019	-0.023	42.683	0.001	0.001	0.000	0.000	0.000	0.000
441	A	501	THR	0	-0.031	-0.022	48.704	0.001	0.001	0.000	0.000	0.000	0.000
442	A	502	ASN	0	-0.003	0.006	49.943	0.001	0.001	0.000	0.000	0.000	0.000
443	A	503	MET	0	0.046	0.036	45.721	-0.002	-0.002	0.000	0.000	0.000	0.000
444	A	504	SER	0	0.027	0.030	49.535	0.000	0.000	0.000	0.000	0.000	0.000
445	A	505	VAL	0	-0.027	-0.015	52.489	-0.001	-0.001	0.000	0.000	0.000	0.000
446	A	506	LEU	0	-0.028	-0.007	54.455	0.000	0.000	0.000	0.000	0.000	0.000
447	A	507	THR	0	-0.049	-0.025	53.898	0.000	0.000	0.000	0.000	0.000	0.000
448	A	508	PRO	0	0.035	0.008	55.161	-0.001	-0.001	0.000	0.000	0.000	0.000
449	A	509	PHE	0	-0.001	0.007	48.173	0.000	0.000	0.000	0.000	0.000	0.000
450	A	510	THR	0	-0.038	-0.048	50.114	-0.001	-0.001	0.000	0.000	0.000	0.000
451	A	511	PRO	0	0.041	-0.001	49.174	-0.001	-0.001	0.000	0.000	0.000	0.000
452	A	512	VAL	0	-0.003	0.017	44.949	-0.002	-0.002	0.000	0.000	0.000	0.000
453	A	513	ILE	0	-0.005	-0.006	44.948	-0.002	-0.002	0.000	0.000	0.000	0.000
454	A	514	ASP	-1	-0.854	-0.900	45.484	-0.043	-0.043	0.000	0.000	0.000	0.000
455	A	515	ARG	1	0.855	0.891	38.699	0.048	0.048	0.000	0.000	0.000	0.000
456	A	516	GLY	0	0.022	0.003	40.999	-0.003	-0.003	0.000	0.000	0.000	0.000
457	A	517	ILE	0	0.022	-0.006	40.618	-0.002	-0.002	0.000	0.000	0.000	0.000
458	A	518	GLN	0	-0.014	-0.009	41.374	-0.004	-0.004	0.000	0.000	0.000	0.000
459	A	519	LEU	0	0.018	-0.006	37.326	-0.004	-0.004	0.000	0.000	0.000	0.000
460	A	520	HIS	0	0.057	0.040	35.882	-0.004	-0.004	0.000	0.000	0.000	0.000
461	A	521	LYS	1	0.736	0.868	36.137	0.044	0.044	0.000	0.000	0.000	0.000
462	A	522	MET	0	-0.066	-0.017	36.224	-0.003	-0.003	0.000	0.000	0.000	0.000
463	A	523	ILE	0	0.011	0.008	31.136	-0.005	-0.005	0.000	0.000	0.000	0.000
464	A	524	ARG	1	0.812	0.908	31.335	0.048	0.048	0.000	0.000	0.000	0.000
465	A	525	LEU	0	0.035	0.015	31.548	-0.005	-0.005	0.000	0.000	0.000	0.000
466	A	526	ILE	0	-0.049	-0.014	29.799	-0.005	-0.005	0.000	0.000	0.000	0.000
467	A	527	THR	0	-0.008	-0.024	26.234	-0.011	-0.011	0.000	0.000	0.000	0.000
468	A	528	HIS	0	-0.034	-0.031	27.194	-0.013	-0.013	0.000	0.000	0.000	0.000
469	A	529	GLY	0	0.004	0.007	28.649	-0.003	-0.003	0.000	0.000	0.000	0.000
470	A	530	LEU	0	-0.068	-0.041	25.919	-0.006	-0.006	0.000	0.000	0.000	0.000
471	A	531	GLY	0	0.009	0.005	23.959	-0.013	-0.013	0.000	0.000	0.000	0.000
472	A	532	GLY	0	0.012	-0.008	21.693	-0.014	-0.014	0.000	0.000	0.000	0.000
473	A	533	GLU	-1	-0.822	-0.893	19.796	-0.196	-0.196	0.000	0.000	0.000	0.000
474	A	534	GLY	0	0.002	-0.004	23.029	0.009	0.009	0.000	0.000	0.000	0.000
475	A	535	TYR	0	-0.007	0.010	24.531	-0.008	-0.008	0.000	0.000	0.000	0.000
476	A	536	LEU	0	-0.016	0.007	24.657	0.005	0.005	0.000	0.000	0.000	0.000
477	A	537	ASN	0	-0.018	-0.015	27.517	-0.004	-0.004	0.000	0.000	0.000	0.000
478	A	538	PHE	0	0.018	0.012	30.046	0.004	0.004	0.000	0.000	0.000	0.000
479	A	539	MET	0	0.017	0.018	31.602	0.001	0.001	0.000	0.000	0.000	0.000
480	A	540	GLY	0	0.002	0.012	35.113	0.002	0.002	0.000	0.000	0.000	0.000
481	A	541	ASN	0	-0.001	-0.008	32.301	0.004	0.004	0.000	0.000	0.000	0.000
482	A	542	GLU	-1	-0.734	-0.835	35.945	-0.041	-0.041	0.000	0.000	0.000	0.000
483	A	543	PHE	0	-0.032	-0.043	36.998	0.000	0.000	0.000	0.000	0.000	0.000
484	A	544	GLY	0	-0.011	-0.006	38.539	0.001	0.001	0.000	0.000	0.000	0.000
485	A	545	HIS	0	-0.040	-0.023	38.791	0.004	0.004	0.000	0.000	0.000	0.000
486	A	546	PRO	0	0.022	0.002	39.634	-0.001	-0.001	0.000	0.000	0.000	0.000
487	A	547	GLU	-1	-0.873	-0.938	41.185	-0.016	-0.016	0.000	0.000	0.000	0.000
488	A	548	TRP	0	-0.014	-0.003	37.649	-0.002	-0.002	0.000	0.000	0.000	0.000
489	A	549	LEU	0	-0.019	0.005	34.181	0.002	0.002	0.000	0.000	0.000	0.000
490	A	550	ASP	-1	-0.792	-0.880	36.570	-0.004	-0.004	0.000	0.000	0.000	0.000
491	A	551	PHE	0	0.021	0.017	34.524	0.001	0.001	0.000	0.000	0.000	0.000
492	A	552	PRO	0	-0.031	0.018	38.475	0.000	0.000	0.000	0.000	0.000	0.000
493	A	553	ARG	1	0.879	0.896	36.924	0.002	0.002	0.000	0.000	0.000	0.000
494	A	554	LYS	1	1.026	0.999	39.723	-0.024	-0.024	0.000	0.000	0.000	0.000
495	A	555	GLY	0	-0.037	-0.017	39.958	-0.001	-0.001	0.000	0.000	0.000	0.000
496	A	556	ASN	0	-0.041	-0.025	40.662	0.000	0.000	0.000	0.000	0.000	0.000
497	A	557	ASN	0	-0.079	-0.042	43.489	0.000	0.000	0.000	0.000	0.000	0.000
498	A	558	GLU	-1	-0.892	-0.950	42.417	0.011	0.011	0.000	0.000	0.000	0.000
499	A	559	SER	0	-0.015	-0.002	44.034	-0.001	-0.001	0.000	0.000	0.000	0.000
500	A	560	TYR	0	0.064	0.009	43.096	0.000	0.000	0.000	0.000	0.000	0.000
501	A	561	HIS	0	-0.046	-0.010	44.545	-0.001	-0.001	0.000	0.000	0.000	0.000
502	A	562	TYR	0	0.012	-0.005	41.109	0.000	0.000	0.000	0.000	0.000	0.000
503	A	563	ALA	0	0.004	0.023	40.023	-0.002	-0.002	0.000	0.000	0.000	0.000
504	A	564	ARG	1	0.800	0.910	41.076	0.015	0.015	0.000	0.000	0.000	0.000
505	A	565	ARG	1	0.898	0.928	35.799	0.026	0.026	0.000	0.000	0.000	0.000
506	A	566	GLN	0	-0.036	-0.031	41.941	0.002	0.002	0.000	0.000	0.000	0.000
507	A	567	PHE	0	-0.008	-0.015	39.254	-0.001	-0.001	0.000	0.000	0.000	0.000
508	A	568	HIS	0	0.041	0.024	44.548	-0.001	-0.001	0.000	0.000	0.000	0.000
509	A	569	LEU	0	-0.017	-0.007	44.844	0.000	0.000	0.000	0.000	0.000	0.000
510	A	570	THR	0	-0.040	-0.022	43.482	-0.001	-0.001	0.000	0.000	0.000	0.000
511	A	571	ASP	-1	-0.893	-0.932	46.799	-0.024	-0.024	0.000	0.000	0.000	0.000
512	A	572	ASP	-1	-0.865	-0.917	50.044	-0.019	-0.019	0.000	0.000	0.000	0.000
513	A	573	ASP	-1	-0.812	-0.902	51.498	-0.026	-0.026	0.000	0.000	0.000	0.000
514	A	574	LEU	0	-0.046	-0.013	53.786	-0.001	-0.001	0.000	0.000	0.000	0.000
515	A	575	LEU	0	-0.021	0.007	49.688	0.000	0.000	0.000	0.000	0.000	0.000
516	A	576	ARG	1	0.839	0.893	48.011	0.027	0.027	0.000	0.000	0.000	0.000
517	A	577	TYR	0	0.078	0.027	43.647	-0.002	-0.002	0.000	0.000	0.000	0.000
518	A	578	LYS	1	0.851	0.905	44.421	0.025	0.025	0.000	0.000	0.000	0.000
519	A	579	PHE	0	-0.042	-0.002	45.654	-0.001	-0.001	0.000	0.000	0.000	0.000
520	A	580	LEU	0	-0.021	0.002	40.404	-0.002	-0.002	0.000	0.000	0.000	0.000
521	A	581	ASN	0	0.058	0.019	40.581	-0.002	-0.002	0.000	0.000	0.000	0.000
522	A	582	ASN	0	-0.053	-0.030	41.675	-0.001	-0.001	0.000	0.000	0.000	0.000
523	A	583	PHE	0	0.016	0.012	36.837	-0.001	-0.001	0.000	0.000	0.000	0.000
524	A	584	ASP	-1	-0.772	-0.858	35.803	-0.059	-0.059	0.000	0.000	0.000	0.000
525	A	585	ARG	1	0.890	0.951	37.729	0.034	0.034	0.000	0.000	0.000	0.000
526	A	586	ASP	-1	-0.836	-0.903	39.821	-0.045	-0.045	0.000	0.000	0.000	0.000
527	A	587	MET	0	-0.033	0.009	34.058	-0.004	-0.004	0.000	0.000	0.000	0.000
528	A	588	ASN	0	-0.003	-0.007	33.531	-0.008	-0.008	0.000	0.000	0.000	0.000
529	A	589	ARG	1	0.873	0.941	35.868	0.040	0.040	0.000	0.000	0.000	0.000
530	A	590	LEU	0	-0.022	0.006	37.445	0.000	0.000	0.000	0.000	0.000	0.000
531	A	591	GLU	-1	-0.757	-0.882	30.732	-0.088	-0.088	0.000	0.000	0.000	0.000
532	A	592	GLU	-1	-0.871	-0.909	34.239	-0.063	-0.063	0.000	0.000	0.000	0.000
533	A	593	ARG	1	0.872	0.947	35.818	0.053	0.053	0.000	0.000	0.000	0.000
534	A	594	TYR	0	-0.023	-0.044	35.789	0.001	0.001	0.000	0.000	0.000	0.000
535	A	595	GLY	0	-0.045	-0.012	32.178	-0.004	-0.004	0.000	0.000	0.000	0.000
536	A	596	TRP	0	-0.001	-0.029	29.275	-0.005	-0.005	0.000	0.000	0.000	0.000
537	A	597	LEU	0	-0.078	-0.022	26.180	-0.009	-0.009	0.000	0.000	0.000	0.000
538	A	598	ALA	0	0.001	0.000	25.519	-0.010	-0.010	0.000	0.000	0.000	0.000
539	A	599	ALA	0	-0.064	-0.012	26.630	-0.004	-0.004	0.000	0.000	0.000	0.000
540	A	600	PRO	0	0.033	0.010	24.870	-0.009	-0.009	0.000	0.000	0.000	0.000
541	A	601	GLN	0	0.002	0.003	20.463	0.011	0.011	0.000	0.000	0.000	0.000
542	A	602	ALA	0	0.010	0.009	24.650	0.003	0.003	0.000	0.000	0.000	0.000
543	A	603	TYR	0	-0.012	0.001	26.927	-0.012	-0.012	0.000	0.000	0.000	0.000
544	A	604	VAL	0	-0.009	-0.022	27.725	0.009	0.009	0.000	0.000	0.000	0.000
545	A	605	SER	0	-0.014	-0.003	30.334	-0.004	-0.004	0.000	0.000	0.000	0.000
546	A	606	GLU	-1	-0.824	-0.892	33.542	-0.079	-0.079	0.000	0.000	0.000	0.000
547	A	607	LYS	1	0.971	0.992	27.029	0.148	0.148	0.000	0.000	0.000	0.000
548	A	608	HIS	0	0.052	0.042	33.156	-0.003	-0.003	0.000	0.000	0.000	0.000
549	A	609	GLU	-1	-0.730	-0.866	32.364	-0.098	-0.098	0.000	0.000	0.000	0.000
550	A	610	GLY	0	-0.034	-0.015	36.207	0.004	0.004	0.000	0.000	0.000	0.000
551	A	611	ASN	0	-0.028	-0.033	39.975	0.005	0.005	0.000	0.000	0.000	0.000
552	A	612	LYS	1	0.843	0.929	35.665	0.081	0.081	0.000	0.000	0.000	0.000
553	A	613	ILE	0	0.012	0.025	37.595	0.002	0.002	0.000	0.000	0.000	0.000
554	A	614	ILE	0	-0.010	-0.016	31.103	-0.006	-0.006	0.000	0.000	0.000	0.000
555	A	615	ALA	0	0.005	0.010	34.235	0.004	0.004	0.000	0.000	0.000	0.000
556	A	616	PHE	0	0.016	-0.003	30.720	-0.008	-0.008	0.000	0.000	0.000	0.000
557	A	617	GLU	-1	-0.706	-0.821	32.137	-0.088	-0.088	0.000	0.000	0.000	0.000
558	A	618	ARG	1	0.816	0.892	24.774	0.127	0.127	0.000	0.000	0.000	0.000
559	A	619	ALA	0	0.018	0.005	31.225	0.005	0.005	0.000	0.000	0.000	0.000
560	A	620	GLY	0	-0.020	0.001	32.809	0.005	0.005	0.000	0.000	0.000	0.000
561	A	621	LEU	0	-0.022	0.004	35.060	0.004	0.004	0.000	0.000	0.000	0.000
562	A	622	LEU	0	-0.003	-0.009	35.472	-0.006	-0.006	0.000	0.000	0.000	0.000
563	A	623	PHE	0	-0.020	-0.005	33.185	0.004	0.004	0.000	0.000	0.000	0.000
564	A	624	ILE	0	0.006	-0.006	35.980	-0.004	-0.004	0.000	0.000	0.000	0.000
565	A	625	PHE	0	0.013	0.004	33.590	0.003	0.003	0.000	0.000	0.000	0.000
566	A	626	ASN	0	0.009	0.001	37.381	-0.004	-0.004	0.000	0.000	0.000	0.000
567	A	627	PHE	0	0.024	-0.009	33.792	0.002	0.002	0.000	0.000	0.000	0.000
568	A	628	HIS	0	0.046	0.040	38.468	0.003	0.003	0.000	0.000	0.000	0.000
569	A	629	PRO	0	-0.005	0.006	40.659	0.002	0.002	0.000	0.000	0.000	0.000
570	A	630	SER	0	-0.016	-0.018	43.149	0.003	0.003	0.000	0.000	0.000	0.000
571	A	631	LYS	1	0.923	0.977	44.998	0.053	0.053	0.000	0.000	0.000	0.000
572	A	632	SER	0	0.032	0.016	45.603	-0.002	-0.002	0.000	0.000	0.000	0.000
573	A	633	TYR	0	-0.069	-0.037	42.769	0.002	0.002	0.000	0.000	0.000	0.000
574	A	634	THR	0	0.011	-0.003	47.691	-0.001	-0.001	0.000	0.000	0.000	0.000
575	A	635	ASP	-1	-0.880	-0.929	49.787	-0.046	-0.046	0.000	0.000	0.000	0.000
576	A	636	TYR	0	-0.091	-0.064	40.201	0.000	0.000	0.000	0.000	0.000	0.000
577	A	637	ARG	1	0.830	0.882	43.669	0.060	0.060	0.000	0.000	0.000	0.000
578	A	638	VAL	0	-0.013	-0.003	38.808	-0.003	-0.003	0.000	0.000	0.000	0.000
579	A	639	GLY	0	0.027	0.015	39.010	0.002	0.002	0.000	0.000	0.000	0.000
580	A	640	THR	0	-0.059	-0.063	38.196	-0.001	-0.001	0.000	0.000	0.000	0.000
581	A	641	ALA	0	-0.030	-0.029	35.937	0.000	0.000	0.000	0.000	0.000	0.000
582	A	642	LEU	0	-0.023	-0.009	38.024	0.001	0.001	0.000	0.000	0.000	0.000
583	A	643	PRO	0	0.031	0.028	41.036	0.001	0.001	0.000	0.000	0.000	0.000
584	A	644	GLY	0	0.050	0.012	44.815	0.000	0.000	0.000	0.000	0.000	0.000
585	A	645	LYS	1	0.864	0.933	47.270	0.044	0.044	0.000	0.000	0.000	0.000
586	A	646	PHE	0	-0.003	-0.004	40.550	-0.001	-0.001	0.000	0.000	0.000	0.000
587	A	647	LYS	1	0.800	0.880	45.227	0.047	0.047	0.000	0.000	0.000	0.000
588	A	648	ILE	0	0.029	0.015	44.226	-0.003	-0.003	0.000	0.000	0.000	0.000
589	A	649	VAL	0	-0.051	-0.024	40.645	0.002	0.002	0.000	0.000	0.000	0.000
590	A	650	LEU	0	-0.006	-0.006	38.565	0.001	0.001	0.000	0.000	0.000	0.000
591	A	651	ASP	-1	-0.703	-0.854	42.040	-0.052	-0.052	0.000	0.000	0.000	0.000
592	A	652	SER	0	0.027	0.017	40.735	0.001	0.001	0.000	0.000	0.000	0.000
593	A	653	ASP	-1	-0.762	-0.856	42.832	-0.042	-0.042	0.000	0.000	0.000	0.000
594	A	654	ALA	0	0.027	0.035	46.121	0.002	0.002	0.000	0.000	0.000	0.000
595	A	655	ALA	0	0.038	0.010	47.944	0.000	0.000	0.000	0.000	0.000	0.000
596	A	656	GLU	-1	-0.886	-0.949	47.712	-0.037	-0.037	0.000	0.000	0.000	0.000
597	A	657	TYR	0	-0.080	-0.081	43.729	-0.001	-0.001	0.000	0.000	0.000	0.000
598	A	658	GLY	0	0.001	0.020	45.127	-0.001	-0.001	0.000	0.000	0.000	0.000
599	A	659	GLY	0	-0.031	-0.008	47.538	-0.001	-0.001	0.000	0.000	0.000	0.000
600	A	660	HIS	0	-0.094	-0.072	48.082	0.003	0.003	0.000	0.000	0.000	0.000
601	A	661	GLN	0	-0.043	-0.013	50.276	0.000	0.000	0.000	0.000	0.000	0.000
602	A	662	ARG	1	0.845	0.893	47.100	0.045	0.045	0.000	0.000	0.000	0.000
603	A	663	LEU	0	-0.050	-0.017	46.690	0.000	0.000	0.000	0.000	0.000	0.000
604	A	664	ASP	-1	-0.792	-0.853	50.713	-0.036	-0.036	0.000	0.000	0.000	0.000
605	A	665	HIS	0	-0.037	-0.040	48.069	-0.001	-0.001	0.000	0.000	0.000	0.000
606	A	666	SER	0	-0.087	-0.059	50.588	-0.001	-0.001	0.000	0.000	0.000	0.000
607	A	667	THR	0	-0.013	-0.020	50.948	0.001	0.001	0.000	0.000	0.000	0.000
608	A	668	ASP	-1	-0.846	-0.904	50.485	-0.045	-0.045	0.000	0.000	0.000	0.000
609	A	669	PHE	0	0.010	0.011	46.981	0.000	0.000	0.000	0.000	0.000	0.000
610	A	670	PHE	0	0.017	-0.003	48.063	-0.001	-0.001	0.000	0.000	0.000	0.000
611	A	671	SER	0	-0.058	-0.015	43.818	-0.001	-0.001	0.000	0.000	0.000	0.000
612	A	672	GLU	-1	-0.823	-0.880	46.812	-0.053	-0.053	0.000	0.000	0.000	0.000
613	A	673	ALA	0	-0.005	-0.024	46.311	-0.003	-0.003	0.000	0.000	0.000	0.000
614	A	674	PHE	0	-0.013	-0.008	45.550	0.002	0.002	0.000	0.000	0.000	0.000
615	A	675	GLU	-1	-0.947	-0.948	39.993	-0.084	-0.084	0.000	0.000	0.000	0.000
616	A	676	HIS	0	-0.005	-0.009	40.767	0.001	0.001	0.000	0.000	0.000	0.000
617	A	677	ASN	0	-0.042	-0.029	36.439	-0.001	-0.001	0.000	0.000	0.000	0.000
618	A	678	GLY	0	0.012	0.010	35.364	-0.006	-0.006	0.000	0.000	0.000	0.000
619	A	679	ARG	1	0.750	0.890	33.352	0.101	0.101	0.000	0.000	0.000	0.000
620	A	680	PRO	0	0.033	0.018	37.927	0.003	0.003	0.000	0.000	0.000	0.000
621	A	681	TYR	0	0.004	0.001	40.807	0.005	0.005	0.000	0.000	0.000	0.000
622	A	682	SER	0	0.020	0.011	41.444	-0.003	-0.003	0.000	0.000	0.000	0.000
623	A	683	LEU	0	0.007	0.019	43.243	0.003	0.003	0.000	0.000	0.000	0.000
624	A	684	LEU	0	-0.016	-0.006	45.011	-0.002	-0.002	0.000	0.000	0.000	0.000
625	A	685	VAL	0	-0.014	-0.013	43.248	0.001	0.001	0.000	0.000	0.000	0.000
626	A	686	TYR	0	0.023	0.011	46.679	0.000	0.000	0.000	0.000	0.000	0.000
627	A	687	ILE	0	-0.008	-0.009	41.621	0.000	0.000	0.000	0.000	0.000	0.000
628	A	688	PRO	0	0.041	0.005	45.325	-0.001	-0.001	0.000	0.000	0.000	0.000
629	A	689	SER	0	-0.063	-0.046	44.056	-0.002	-0.002	0.000	0.000	0.000	0.000
630	A	690	ARG	1	0.832	0.905	41.031	0.053	0.053	0.000	0.000	0.000	0.000
631	A	691	VAL	0	0.043	0.025	41.853	0.002	0.002	0.000	0.000	0.000	0.000
632	A	692	ALA	0	-0.018	-0.013	37.775	-0.003	-0.003	0.000	0.000	0.000	0.000
633	A	693	LEU	0	-0.005	-0.004	39.409	0.003	0.003	0.000	0.000	0.000	0.000
634	A	694	ILE	0	0.020	0.014	36.087	-0.004	-0.004	0.000	0.000	0.000	0.000
635	A	695	LEU	0	-0.016	-0.004	39.441	0.004	0.004	0.000	0.000	0.000	0.000
636	A	696	GLN	0	0.031	0.024	39.907	-0.003	-0.003	0.000	0.000	0.000	0.000
637	A	697	ASN	0	-0.044	-0.020	41.268	0.003	0.003	0.000	0.000	0.000	0.000
638	A	698	VAL	0	-0.027	-0.010	43.155	0.000	0.000	0.000	0.000	0.000	0.000
639	A	699	ASP	-1	-0.879	-0.927	46.191	-0.053	-0.053	0.000	0.000	0.000	0.000
640	A	700	LEU	0	-0.071	-0.043	48.690	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:43:VAL)