FMO DATABASE

FMODB ID: K2313

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	OptH
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	-15633072.146215
FMO2-HF: Nuclear repulsion	15374175.673591
FMO2-HF: Total energy	-258896.472625
FMO2-MP2: Total energy	-259653.074963

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.
-2.402	-1.425	6.019	-1.923	-5.073	-0.006

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 : -0.014 / q_NPA : -0.025

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	0.046	0.013	3.299	-1.512	0.985	0.301	-0.972	-1.827	-0.003
4	A	46	GLN	0	0.049	0.028	5.339	0.456	0.556	-0.001	-0.002	-0.097	0.000
5	A	47	ARG	1	0.904	0.955	5.883	-2.327	-2.327	0.000	0.000	0.000	0.000
6	A	48	ARG	1	0.984	0.996	2.130	-0.611	-3.071	5.652	-0.799	-2.392	-0.003
7	A	49	TYR	0	0.046	0.027	7.576	-0.039	-0.039	0.000	0.000	0.000	0.000
8	A	50	LYS	1	0.856	0.925	10.517	-0.140	-0.140	0.000	0.000	0.000	0.000
9	A	51	GLN	0	0.007	0.000	9.141	0.077	0.077	0.000	0.000	0.000	0.000
10	A	52	PHE	0	0.064	0.033	11.797	-0.056	-0.056	0.000	0.000	0.000	0.000
11	A	53	SER	0	-0.046	-0.023	13.490	-0.041	-0.041	0.000	0.000	0.000	0.000
12	A	54	GLN	0	-0.040	-0.018	15.594	-0.041	-0.041	0.000	0.000	0.000	0.000
13	A	55	ILE	0	0.051	0.025	15.584	-0.029	-0.029	0.000	0.000	0.000	0.000
14	A	56	LEU	0	0.002	0.001	17.702	-0.028	-0.028	0.000	0.000	0.000	0.000
15	A	57	LYS	1	0.947	0.974	19.528	-0.164	-0.164	0.000	0.000	0.000	0.000
16	A	58	ASN	0	0.025	0.010	20.637	-0.028	-0.028	0.000	0.000	0.000	0.000
17	A	59	ILE	0	-0.026	-0.006	20.858	-0.015	-0.015	0.000	0.000	0.000	0.000
18	A	60	GLY	0	-0.049	-0.034	24.034	-0.014	-0.014	0.000	0.000	0.000	0.000
19	A	61	GLU	-1	-0.974	-0.974	25.845	0.124	0.124	0.000	0.000	0.000	0.000
20	A	62	ASN	0	-0.043	-0.014	25.513	-0.013	-0.013	0.000	0.000	0.000	0.000
21	A	63	GLU	-1	-0.787	-0.887	26.735	0.130	0.130	0.000	0.000	0.000	0.000
22	A	64	GLY	0	-0.038	-0.024	29.038	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	65	GLY	0	0.034	0.013	26.214	-0.010	-0.010	0.000	0.000	0.000	0.000
24	A	66	ILE	0	0.030	-0.008	20.942	0.004	0.004	0.000	0.000	0.000	0.000
25	A	67	ASP	-1	-0.817	-0.897	24.976	0.057	0.057	0.000	0.000	0.000	0.000
26	A	68	LYS	1	0.949	0.974	28.063	-0.070	-0.070	0.000	0.000	0.000	0.000
27	A	69	PHE	0	-0.014	0.012	22.836	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	70	SER	0	-0.042	-0.007	25.374	0.001	0.001	0.000	0.000	0.000	0.000
29	A	71	ARG	1	0.905	0.956	27.261	-0.063	-0.063	0.000	0.000	0.000	0.000
30	A	72	GLY	0	0.037	0.022	29.968	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	73	TYR	0	0.058	-0.001	30.549	0.001	0.001	0.000	0.000	0.000	0.000
32	A	74	GLU	-1	-0.901	-0.950	33.513	0.054	0.054	0.000	0.000	0.000	0.000
33	A	75	SER	0	-0.049	-0.016	35.110	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	76	PHE	0	-0.057	-0.036	32.363	0.002	0.002	0.000	0.000	0.000	0.000
35	A	77	GLY	0	0.041	0.032	35.876	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	78	VAL	0	-0.011	-0.030	37.976	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	79	HIS	0	0.007	0.014	37.644	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	80	ARG	1	0.828	0.892	43.040	-0.035	-0.035	0.000	0.000	0.000	0.000
39	A	81	CYS	0	-0.041	-0.014	46.066	0.000	0.000	0.000	0.000	0.000	0.000
40	A	82	ALA	0	0.011	-0.006	47.402	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	83	ASP	-1	-0.856	-0.920	49.708	0.039	0.039	0.000	0.000	0.000	0.000
42	A	84	GLY	0	-0.041	-0.025	51.364	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	85	GLY	0	-0.014	-0.001	50.596	0.000	0.000	0.000	0.000	0.000	0.000
44	A	86	LEU	0	-0.035	-0.019	45.870	0.000	0.000	0.000	0.000	0.000	0.000
45	A	87	TYR	0	-0.038	-0.043	39.542	0.002	0.002	0.000	0.000	0.000	0.000
46	A	88	CYS	0	-0.029	0.003	41.394	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	89	LYS	1	0.915	0.966	35.307	-0.090	-0.090	0.000	0.000	0.000	0.000
48	A	90	GLU	-1	-0.761	-0.819	35.774	0.093	0.093	0.000	0.000	0.000	0.000
49	A	91	TRP	0	-0.021	-0.017	27.046	0.001	0.001	0.000	0.000	0.000	0.000
50	A	92	ALA	0	0.022	-0.003	33.416	0.002	0.002	0.000	0.000	0.000	0.000
51	A	93	PRO	0	-0.004	0.005	30.544	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	94	GLY	0	-0.014	0.009	33.784	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	95	ALA	0	-0.020	-0.001	35.283	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	96	GLU	-1	-0.966	-0.984	38.576	0.095	0.095	0.000	0.000	0.000	0.000
55	A	97	GLY	0	-0.008	-0.016	41.918	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	98	VAL	0	-0.008	0.008	39.478	0.002	0.002	0.000	0.000	0.000	0.000
57	A	99	PHE	0	0.011	0.011	42.797	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	100	LEU	0	-0.026	0.000	43.794	0.002	0.002	0.000	0.000	0.000	0.000
59	A	101	THR	0	-0.037	-0.038	46.155	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	102	GLY	0	0.079	0.017	47.465	0.002	0.002	0.000	0.000	0.000	0.000
61	A	103	ASP	-1	-0.800	-0.890	49.785	0.039	0.039	0.000	0.000	0.000	0.000
62	A	104	PHE	0	-0.060	-0.025	48.916	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	105	ASN	0	-0.036	-0.030	51.734	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	106	GLY	0	-0.013	-0.006	54.468	0.000	0.000	0.000	0.000	0.000	0.000
65	A	107	TRP	0	-0.059	-0.024	47.728	0.001	0.001	0.000	0.000	0.000	0.000
66	A	108	ASN	0	-0.015	-0.001	52.917	0.003	0.003	0.000	0.000	0.000	0.000
67	A	109	PRO	0	0.014	0.035	50.126	0.001	0.001	0.000	0.000	0.000	0.000
68	A	110	PHE	0	0.036	-0.008	47.933	0.002	0.002	0.000	0.000	0.000	0.000
69	A	111	SER	0	-0.013	0.003	51.033	0.000	0.000	0.000	0.000	0.000	0.000
70	A	112	TYR	0	-0.025	-0.014	48.942	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	113	PRO	0	0.026	0.000	47.332	0.002	0.002	0.000	0.000	0.000	0.000
72	A	114	TYR	0	-0.009	-0.008	40.821	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	115	LYS	1	0.932	0.966	43.988	-0.070	-0.070	0.000	0.000	0.000	0.000
74	A	116	LYS	1	0.971	0.985	39.028	-0.103	-0.103	0.000	0.000	0.000	0.000
75	A	117	LEU	0	-0.081	-0.036	37.957	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	118	ASP	-1	-0.877	-0.938	35.508	0.111	0.111	0.000	0.000	0.000	0.000
77	A	119	TYR	0	-0.057	-0.053	30.927	0.004	0.004	0.000	0.000	0.000	0.000
78	A	120	GLY	0	0.011	0.006	32.398	0.005	0.005	0.000	0.000	0.000	0.000
79	A	121	LYS	1	0.896	0.968	30.939	-0.136	-0.136	0.000	0.000	0.000	0.000
80	A	122	TRP	0	0.014	0.012	35.821	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	123	GLU	-1	-0.857	-0.917	39.159	0.076	0.076	0.000	0.000	0.000	0.000
82	A	124	LEU	0	-0.004	0.001	41.530	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	125	TYR	0	-0.015	-0.020	44.877	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	126	ILE	0	-0.044	-0.010	47.407	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	127	PRO	0	0.021	-0.001	50.423	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	128	PRO	0	0.046	0.035	53.125	0.000	0.000	0.000	0.000	0.000	0.000
87	A	129	LYS	1	0.922	0.972	54.869	-0.034	-0.034	0.000	0.000	0.000	0.000
88	A	130	GLN	0	0.052	0.021	57.823	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	131	ASN	0	-0.035	-0.030	61.041	0.000	0.000	0.000	0.000	0.000	0.000
90	A	132	LYS	1	0.931	0.967	58.494	-0.027	-0.027	0.000	0.000	0.000	0.000
91	A	133	SER	0	-0.008	0.012	58.153	0.000	0.000	0.000	0.000	0.000	0.000
92	A	134	VAL	0	0.068	0.023	51.911	0.001	0.001	0.000	0.000	0.000	0.000
93	A	135	LEU	0	-0.042	-0.019	51.072	0.000	0.000	0.000	0.000	0.000	0.000
94	A	136	VAL	0	0.012	0.004	47.687	0.000	0.000	0.000	0.000	0.000	0.000
95	A	137	PRO	0	-0.012	0.004	50.099	0.000	0.000	0.000	0.000	0.000	0.000
96	A	138	HIS	0	0.084	0.064	46.862	0.003	0.003	0.000	0.000	0.000	0.000
97	A	139	GLY	0	0.011	0.010	48.213	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	140	SER	0	-0.088	-0.060	49.304	0.001	0.001	0.000	0.000	0.000	0.000
99	A	141	LYS	1	0.942	0.973	47.066	-0.037	-0.037	0.000	0.000	0.000	0.000
100	A	142	LEU	0	-0.012	-0.002	44.404	0.000	0.000	0.000	0.000	0.000	0.000
101	A	143	LYS	1	0.926	0.940	42.971	-0.060	-0.060	0.000	0.000	0.000	0.000
102	A	144	VAL	0	0.006	0.019	39.763	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	145	VAL	0	-0.032	-0.008	42.436	0.001	0.001	0.000	0.000	0.000	0.000
104	A	146	ILE	0	0.000	-0.004	38.671	0.002	0.002	0.000	0.000	0.000	0.000
105	A	147	THR	0	0.026	0.019	41.916	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	148	SER	0	0.037	0.028	40.742	0.003	0.003	0.000	0.000	0.000	0.000
107	A	149	LYS	1	0.956	0.967	35.993	-0.127	-0.127	0.000	0.000	0.000	0.000
108	A	150	SER	0	-0.052	-0.036	41.872	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	151	GLY	0	0.000	0.012	44.112	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	152	GLU	-1	-0.985	-0.989	42.176	0.081	0.081	0.000	0.000	0.000	0.000
111	A	153	ILE	0	-0.014	-0.017	44.484	0.002	0.002	0.000	0.000	0.000	0.000
112	A	154	LEU	0	-0.013	0.001	39.104	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	155	TYR	0	0.011	0.004	42.866	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	156	ARG	1	0.840	0.917	36.935	-0.094	-0.094	0.000	0.000	0.000	0.000
115	A	157	ILE	0	0.002	0.011	37.712	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	158	SER	0	-0.074	-0.094	36.992	0.006	0.006	0.000	0.000	0.000	0.000
117	A	159	PRO	0	-0.004	-0.006	31.617	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	160	TRP	0	0.000	-0.006	29.677	0.002	0.002	0.000	0.000	0.000	0.000
119	A	161	ALA	0	-0.047	-0.002	34.287	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	162	LYS	1	0.997	0.993	35.802	-0.046	-0.046	0.000	0.000	0.000	0.000
121	A	163	TYR	0	0.000	-0.005	37.779	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	164	VAL	0	0.012	0.014	37.635	0.001	0.001	0.000	0.000	0.000	0.000
123	A	165	VAL	0	0.027	0.024	40.643	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	166	ARG	1	0.917	0.983	40.001	-0.044	-0.044	0.000	0.000	0.000	0.000
125	A	167	GLU	-1	-0.922	-0.960	44.416	0.031	0.031	0.000	0.000	0.000	0.000
126	A	168	GLY	0	0.004	-0.005	48.214	0.001	0.001	0.000	0.000	0.000	0.000
127	A	169	ASP	-1	-0.918	-0.957	48.127	0.029	0.029	0.000	0.000	0.000	0.000
128	A	170	ASN	0	-0.071	-0.026	46.908	0.002	0.002	0.000	0.000	0.000	0.000
129	A	171	VAL	0	-0.004	-0.004	42.745	0.000	0.000	0.000	0.000	0.000	0.000
130	A	172	ASN	0	-0.043	-0.029	41.876	0.003	0.003	0.000	0.000	0.000	0.000
131	A	173	TYR	0	-0.022	-0.011	39.584	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	174	ASP	-1	-0.923	-0.965	42.200	0.049	0.049	0.000	0.000	0.000	0.000
133	A	175	TRP	0	-0.015	-0.034	40.635	0.002	0.002	0.000	0.000	0.000	0.000
134	A	176	ILE	0	-0.032	-0.006	42.646	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	177	HIS	0	-0.003	0.002	43.240	0.003	0.003	0.000	0.000	0.000	0.000
136	A	178	TRP	0	-0.068	-0.049	42.371	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	179	ASP	-1	-0.850	-0.911	44.068	0.037	0.037	0.000	0.000	0.000	0.000
138	A	180	PRO	0	0.011	0.014	45.445	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	181	GLU	-1	-0.979	-0.987	48.387	0.020	0.020	0.000	0.000	0.000	0.000
140	A	182	HIS	0	-0.020	-0.016	49.505	0.000	0.000	0.000	0.000	0.000	0.000
141	A	183	SER	0	0.029	0.021	43.856	0.001	0.001	0.000	0.000	0.000	0.000
142	A	184	TYR	0	-0.032	-0.035	41.774	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	185	GLU	-1	-0.960	-0.980	43.025	0.016	0.016	0.000	0.000	0.000	0.000
144	A	186	PHE	0	-0.017	-0.022	37.610	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	187	LYS	1	0.824	0.913	42.033	-0.010	-0.010	0.000	0.000	0.000	0.000
146	A	188	HIS	0	-0.026	-0.002	41.002	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	189	SER	0	-0.032	-0.011	38.553	0.002	0.002	0.000	0.000	0.000	0.000
148	A	190	ARG	1	1.004	0.992	31.832	0.008	0.008	0.000	0.000	0.000	0.000
149	A	191	PRO	0	0.012	0.023	33.929	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	192	LYS	1	0.925	0.964	33.738	0.042	0.042	0.000	0.000	0.000	0.000
151	A	193	LYS	1	0.973	0.991	23.798	0.067	0.067	0.000	0.000	0.000	0.000
152	A	194	PRO	0	0.000	0.008	28.797	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	195	ARG	1	0.932	0.971	28.618	0.086	0.086	0.000	0.000	0.000	0.000
154	A	196	SER	0	0.030	-0.004	27.024	-0.009	-0.009	0.000	0.000	0.000	0.000
155	A	197	LEU	0	-0.012	0.011	23.879	0.008	0.008	0.000	0.000	0.000	0.000
156	A	198	ARG	1	0.750	0.862	27.470	0.049	0.049	0.000	0.000	0.000	0.000
157	A	199	ILE	0	-0.002	-0.019	24.811	0.006	0.006	0.000	0.000	0.000	0.000
158	A	200	TYR	0	-0.012	-0.048	29.131	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	201	GLU	-1	-0.783	-0.890	26.418	-0.009	-0.009	0.000	0.000	0.000	0.000
160	A	202	SER	0	-0.031	-0.040	30.151	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	203	HIS	0	0.065	0.040	32.030	0.001	0.001	0.000	0.000	0.000	0.000
162	A	204	VAL	0	0.059	0.031	34.421	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	205	GLY	0	0.020	0.033	37.418	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	206	ILE	0	0.021	0.012	35.519	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	207	SER	0	-0.039	-0.038	38.779	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	208	SER	0	0.031	0.013	40.399	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	209	HIS	0	0.065	0.040	43.783	0.000	0.000	0.000	0.000	0.000	0.000
168	A	210	GLU	-1	-0.934	-0.973	46.355	0.007	0.007	0.000	0.000	0.000	0.000
169	A	211	GLY	0	0.016	0.015	45.494	0.000	0.000	0.000	0.000	0.000	0.000
170	A	212	LYS	1	0.883	0.931	45.272	-0.012	-0.012	0.000	0.000	0.000	0.000
171	A	213	VAL	0	0.005	0.008	40.573	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	214	ALA	0	-0.071	-0.019	41.892	0.000	0.000	0.000	0.000	0.000	0.000
173	A	215	SER	0	0.057	0.007	41.918	0.002	0.002	0.000	0.000	0.000	0.000
174	A	216	TYR	0	0.069	0.008	37.038	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	217	LYS	1	0.928	0.959	41.545	-0.017	-0.017	0.000	0.000	0.000	0.000
176	A	218	HIS	0	-0.010	-0.001	42.863	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	219	PHE	0	0.056	0.011	35.890	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	220	THR	0	0.020	-0.014	41.559	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	221	CYS	0	-0.047	-0.020	42.645	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	222	ASN	0	-0.043	-0.039	45.019	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	223	VAL	0	-0.041	0.001	39.023	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	224	LEU	0	0.010	0.010	37.935	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	225	PRO	0	0.013	0.005	40.621	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	226	ARG	1	0.914	0.963	40.746	0.013	0.013	0.000	0.000	0.000	0.000
185	A	227	ILE	0	0.021	0.010	35.802	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	228	LYS	1	0.968	0.992	38.099	0.021	0.021	0.000	0.000	0.000	0.000
187	A	229	GLY	0	-0.046	-0.015	39.765	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	230	LEU	0	-0.022	-0.018	37.782	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	231	GLY	0	0.006	0.009	37.766	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	232	TYR	0	-0.041	-0.029	31.781	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	233	ASN	0	0.010	0.000	31.087	0.004	0.004	0.000	0.000	0.000	0.000
192	A	234	CYS	0	-0.007	0.003	27.462	0.003	0.003	0.000	0.000	0.000	0.000
193	A	235	ILE	0	0.017	0.033	31.194	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	236	GLN	0	-0.029	-0.015	25.172	-0.006	-0.006	0.000	0.000	0.000	0.000
195	A	237	LEU	0	-0.002	-0.005	28.775	0.000	0.000	0.000	0.000	0.000	0.000
196	A	238	MET	0	0.010	0.008	27.094	0.003	0.003	0.000	0.000	0.000	0.000
197	A	239	ALA	0	-0.032	-0.016	29.447	0.000	0.000	0.000	0.000	0.000	0.000
198	A	240	ILE	0	0.049	0.028	30.712	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	241	MET	0	0.009	0.014	26.563	0.002	0.002	0.000	0.000	0.000	0.000
200	A	242	GLU	-1	-0.745	-0.858	31.098	0.048	0.048	0.000	0.000	0.000	0.000
201	A	243	HIS	0	-0.018	-0.016	31.784	0.004	0.004	0.000	0.000	0.000	0.000
202	A	244	ALA	0	0.051	0.042	33.679	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	245	TYR	0	0.018	-0.007	33.313	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	246	TYR	0	0.084	0.032	34.466	0.001	0.001	0.000	0.000	0.000	0.000
205	A	247	ALA	0	0.021	0.010	35.488	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	248	SER	0	-0.080	-0.046	30.399	0.000	0.000	0.000	0.000	0.000	0.000
207	A	249	PHE	0	0.014	-0.006	29.844	0.002	0.002	0.000	0.000	0.000	0.000
208	A	250	GLY	0	0.040	0.017	29.934	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	251	TYR	0	0.028	0.020	23.533	0.004	0.004	0.000	0.000	0.000	0.000
210	A	252	GLN	0	-0.061	-0.040	26.711	0.012	0.012	0.000	0.000	0.000	0.000
211	A	253	ILE	0	0.014	0.017	27.108	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	254	THR	0	-0.044	-0.024	29.745	0.007	0.007	0.000	0.000	0.000	0.000
213	A	255	SER	0	0.017	-0.001	32.615	0.004	0.004	0.000	0.000	0.000	0.000
214	A	256	PHE	0	0.060	0.010	25.373	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	257	PHE	0	-0.003	0.013	29.011	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	258	ALA	0	-0.012	0.012	32.198	-0.006	-0.006	0.000	0.000	0.000	0.000
217	A	259	ALA	0	0.008	0.010	33.957	0.001	0.001	0.000	0.000	0.000	0.000
218	A	260	SER	0	-0.084	-0.057	35.166	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	261	SER	0	0.038	-0.006	36.852	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	262	ARG	1	0.752	0.891	36.278	-0.045	-0.045	0.000	0.000	0.000	0.000
221	A	263	TYR	0	-0.076	-0.027	35.156	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	264	GLY	0	0.024	0.009	41.391	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	265	SER	0	-0.027	-0.023	42.002	0.003	0.003	0.000	0.000	0.000	0.000
224	A	266	PRO	0	0.049	0.001	39.456	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	267	GLU	-1	-0.745	-0.888	40.127	0.028	0.028	0.000	0.000	0.000	0.000
226	A	268	GLU	-1	-0.848	-0.892	42.499	0.018	0.018	0.000	0.000	0.000	0.000
227	A	269	LEU	0	-0.035	-0.003	34.696	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	270	GLN	0	-0.007	-0.027	38.099	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	271	GLU	-1	-0.914	-0.951	39.252	0.007	0.007	0.000	0.000	0.000	0.000
230	A	272	LEU	0	-0.056	0.006	36.656	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	273	VAL	0	-0.006	-0.011	34.511	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	274	ASP	-1	-0.705	-0.841	37.120	0.001	0.001	0.000	0.000	0.000	0.000
233	A	275	THR	0	-0.025	-0.026	39.805	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	276	ALA	0	-0.014	0.012	36.549	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	277	HIS	0	-0.031	-0.028	33.508	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	278	SER	0	-0.086	-0.038	38.030	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	279	MET	0	-0.070	-0.033	39.910	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	280	GLY	0	-0.066	-0.043	38.024	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	281	ILE	0	-0.082	-0.034	34.004	-0.005	-0.005	0.000	0.000	0.000	0.000
240	A	282	ILE	0	0.005	0.006	28.333	0.003	0.003	0.000	0.000	0.000	0.000
241	A	283	VAL	0	0.008	-0.017	31.287	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	284	LEU	0	-0.025	-0.006	24.593	0.002	0.002	0.000	0.000	0.000	0.000
243	A	285	LEU	0	0.017	0.013	26.870	0.000	0.000	0.000	0.000	0.000	0.000
244	A	286	ASP	-1	-0.764	-0.857	24.671	0.018	0.018	0.000	0.000	0.000	0.000
245	A	287	VAL	0	-0.021	-0.016	22.142	0.005	0.005	0.000	0.000	0.000	0.000
246	A	288	VAL	0	0.022	0.020	22.223	0.007	0.007	0.000	0.000	0.000	0.000
247	A	289	HIS	0	0.023	0.025	20.375	0.016	0.016	0.000	0.000	0.000	0.000
248	A	290	SER	0	0.019	0.008	19.036	0.022	0.022	0.000	0.000	0.000	0.000
249	A	291	HIS	0	-0.036	0.000	20.013	0.035	0.035	0.000	0.000	0.000	0.000
250	A	292	ALA	0	-0.003	0.006	22.887	-0.013	-0.013	0.000	0.000	0.000	0.000
251	A	293	SER	0	0.027	0.026	26.621	0.003	0.003	0.000	0.000	0.000	0.000
252	A	294	LYS	1	0.929	0.959	28.441	-0.121	-0.121	0.000	0.000	0.000	0.000
253	A	295	ASN	0	-0.024	0.014	31.188	0.002	0.002	0.000	0.000	0.000	0.000
254	A	296	SER	0	0.012	0.003	33.735	0.003	0.003	0.000	0.000	0.000	0.000
255	A	297	ALA	0	-0.035	-0.010	35.992	0.000	0.000	0.000	0.000	0.000	0.000
256	A	298	ASP	-1	-0.811	-0.923	38.004	0.067	0.067	0.000	0.000	0.000	0.000
257	A	299	GLY	0	0.001	-0.003	33.906	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	300	LEU	0	0.009	0.016	27.858	0.000	0.000	0.000	0.000	0.000	0.000
259	A	301	ASN	0	-0.025	-0.019	30.628	0.020	0.020	0.000	0.000	0.000	0.000
260	A	302	MET	0	-0.029	-0.004	31.442	-0.005	-0.005	0.000	0.000	0.000	0.000
261	A	303	PHE	0	0.046	0.031	32.765	-0.008	-0.008	0.000	0.000	0.000	0.000
262	A	304	ASP	-1	-0.764	-0.915	33.153	0.136	0.136	0.000	0.000	0.000	0.000
263	A	305	GLY	0	-0.020	-0.019	35.618	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	306	THR	0	-0.041	-0.003	31.035	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	307	ASP	-1	-0.818	-0.916	29.078	0.183	0.183	0.000	0.000	0.000	0.000
266	A	308	SER	0	-0.047	-0.048	26.894	0.011	0.011	0.000	0.000	0.000	0.000
267	A	309	CYS	0	-0.008	0.042	28.273	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	310	TYR	0	0.024	-0.006	26.397	0.011	0.011	0.000	0.000	0.000	0.000
269	A	311	PHE	0	-0.007	-0.009	24.070	0.011	0.011	0.000	0.000	0.000	0.000
270	A	312	HIS	0	0.015	0.014	19.254	0.024	0.024	0.000	0.000	0.000	0.000
271	A	313	SER	0	-0.017	-0.018	23.622	-0.016	-0.016	0.000	0.000	0.000	0.000
272	A	314	GLY	0	-0.001	0.001	24.662	0.022	0.022	0.000	0.000	0.000	0.000
273	A	315	PRO	0	0.009	-0.023	23.762	0.000	0.000	0.000	0.000	0.000	0.000
274	A	316	ARG	1	0.989	1.013	15.263	-0.514	-0.514	0.000	0.000	0.000	0.000
275	A	317	GLY	0	-0.017	-0.008	20.424	0.018	0.018	0.000	0.000	0.000	0.000
276	A	318	THR	0	-0.064	-0.035	22.852	-0.028	-0.028	0.000	0.000	0.000	0.000
277	A	319	HIS	0	0.044	0.039	19.214	0.006	0.006	0.000	0.000	0.000	0.000
278	A	320	ASP	-1	-0.881	-0.956	22.653	0.162	0.162	0.000	0.000	0.000	0.000
279	A	321	LEU	0	-0.061	-0.025	22.084	-0.013	-0.013	0.000	0.000	0.000	0.000
280	A	322	TRP	0	-0.008	-0.020	19.656	-0.006	-0.006	0.000	0.000	0.000	0.000
281	A	323	ASP	-1	-0.871	-0.914	25.510	0.102	0.102	0.000	0.000	0.000	0.000
282	A	324	SER	0	-0.056	-0.032	24.771	-0.009	-0.009	0.000	0.000	0.000	0.000
283	A	325	ARG	1	0.770	0.882	25.296	-0.169	-0.169	0.000	0.000	0.000	0.000
284	A	326	LEU	0	0.023	0.010	18.818	-0.004	-0.004	0.000	0.000	0.000	0.000
285	A	327	PHE	0	0.022	-0.003	20.606	0.002	0.002	0.000	0.000	0.000	0.000
286	A	328	ALA	0	0.000	0.008	19.961	0.031	0.031	0.000	0.000	0.000	0.000
287	A	329	TYR	0	0.008	-0.040	16.505	-0.013	-0.013	0.000	0.000	0.000	0.000
288	A	330	SER	0	0.018	0.023	17.044	-0.019	-0.019	0.000	0.000	0.000	0.000
289	A	331	SER	0	-0.055	-0.019	18.376	-0.022	-0.022	0.000	0.000	0.000	0.000
290	A	332	TRP	0	0.020	-0.006	21.220	0.003	0.003	0.000	0.000	0.000	0.000
291	A	333	GLU	-1	-0.761	-0.894	23.610	0.142	0.142	0.000	0.000	0.000	0.000
292	A	334	VAL	0	-0.018	0.007	21.870	-0.019	-0.019	0.000	0.000	0.000	0.000
293	A	335	LEU	0	0.007	0.008	18.162	-0.013	-0.013	0.000	0.000	0.000	0.000
294	A	336	ARG	1	0.737	0.868	22.152	-0.156	-0.156	0.000	0.000	0.000	0.000
295	A	337	PHE	0	-0.013	0.000	25.608	-0.014	-0.014	0.000	0.000	0.000	0.000
296	A	338	LEU	0	0.023	0.006	20.637	-0.013	-0.013	0.000	0.000	0.000	0.000
297	A	339	LEU	0	-0.007	-0.010	19.779	-0.015	-0.015	0.000	0.000	0.000	0.000
298	A	340	SER	0	0.006	-0.025	23.569	-0.018	-0.018	0.000	0.000	0.000	0.000
299	A	341	ASN	0	-0.036	-0.006	25.597	-0.011	-0.011	0.000	0.000	0.000	0.000
300	A	342	ILE	0	-0.020	-0.001	21.823	-0.010	-0.010	0.000	0.000	0.000	0.000
301	A	343	ARG	1	0.757	0.847	25.266	-0.069	-0.069	0.000	0.000	0.000	0.000
302	A	344	TRP	0	0.017	0.010	27.711	-0.009	-0.009	0.000	0.000	0.000	0.000
303	A	345	TRP	0	-0.014	-0.016	27.088	-0.011	-0.011	0.000	0.000	0.000	0.000
304	A	346	LEU	0	-0.027	-0.012	25.370	-0.006	-0.006	0.000	0.000	0.000	0.000
305	A	347	GLU	-1	-0.893	-0.931	29.664	0.030	0.030	0.000	0.000	0.000	0.000
306	A	348	GLU	-1	-0.945	-0.962	32.787	0.035	0.035	0.000	0.000	0.000	0.000
307	A	349	TYR	0	-0.022	-0.032	33.039	-0.004	-0.004	0.000	0.000	0.000	0.000
308	A	350	ARG	1	0.888	0.970	32.833	-0.023	-0.023	0.000	0.000	0.000	0.000
309	A	351	PHE	0	0.027	0.012	28.938	-0.004	-0.004	0.000	0.000	0.000	0.000
310	A	352	ASP	-1	-0.813	-0.902	28.965	-0.004	-0.004	0.000	0.000	0.000	0.000
311	A	353	GLY	0	-0.002	-0.025	24.984	-0.007	-0.007	0.000	0.000	0.000	0.000
312	A	354	PHE	0	-0.043	-0.015	21.916	0.006	0.006	0.000	0.000	0.000	0.000
313	A	355	ARG	1	0.797	0.881	20.410	-0.015	-0.015	0.000	0.000	0.000	0.000
314	A	356	PHE	0	-0.024	-0.016	17.549	0.012	0.012	0.000	0.000	0.000	0.000
315	A	357	ASP	-1	-0.795	-0.913	18.263	0.039	0.039	0.000	0.000	0.000	0.000
316	A	358	GLY	0	-0.030	-0.015	18.437	0.022	0.022	0.000	0.000	0.000	0.000
317	A	359	VAL	0	0.008	-0.009	12.214	0.042	0.042	0.000	0.000	0.000	0.000
318	A	360	THR	0	-0.015	-0.020	12.368	0.042	0.042	0.000	0.000	0.000	0.000
319	A	361	SER	0	-0.041	-0.019	12.887	0.057	0.057	0.000	0.000	0.000	0.000
320	A	362	MET	0	-0.024	0.008	14.378	0.022	0.022	0.000	0.000	0.000	0.000
321	A	363	LEU	0	-0.011	0.005	8.953	0.085	0.085	0.000	0.000	0.000	0.000
322	A	364	TYR	0	-0.041	-0.008	6.486	0.223	0.223	0.000	0.000	0.000	0.000
323	A	365	HIS	0	0.052	0.032	11.383	-0.091	-0.091	0.000	0.000	0.000	0.000
324	A	384	GLN	0	-0.049	-0.042	7.518	-0.032	-0.032	0.000	0.000	0.000	0.000
325	A	385	VAL	0	0.016	0.002	4.413	-0.253	-0.165	-0.001	-0.006	-0.081	0.000
326	A	386	ASP	-1	-0.855	-0.933	7.451	0.857	0.857	0.000	0.000	0.000	0.000
327	A	387	GLU	-1	-0.920	-0.982	6.611	2.517	2.517	0.000	0.000	0.000	0.000
328	A	388	ASP	-1	-0.906	-0.923	9.607	0.561	0.561	0.000	0.000	0.000	0.000
329	A	389	ALA	0	-0.003	0.007	12.701	-0.093	-0.093	0.000	0.000	0.000	0.000
330	A	390	LEU	0	0.007	-0.007	6.448	-0.073	-0.073	0.000	0.000	0.000	0.000
331	A	391	THR	0	-0.033	-0.053	10.708	-0.100	-0.100	0.000	0.000	0.000	0.000
332	A	392	TYR	0	-0.018	-0.048	12.413	-0.084	-0.084	0.000	0.000	0.000	0.000
333	A	393	LEU	0	0.014	0.011	12.343	-0.054	-0.054	0.000	0.000	0.000	0.000
334	A	394	MET	0	-0.047	0.001	8.491	-0.077	-0.077	0.000	0.000	0.000	0.000
335	A	395	LEU	0	-0.033	-0.020	13.470	-0.055	-0.055	0.000	0.000	0.000	0.000
336	A	396	ALA	0	0.012	0.013	16.849	-0.031	-0.031	0.000	0.000	0.000	0.000
337	A	397	ASN	0	0.038	0.005	13.972	-0.042	-0.042	0.000	0.000	0.000	0.000
338	A	398	HIS	0	-0.022	-0.013	16.991	-0.030	-0.030	0.000	0.000	0.000	0.000
339	A	399	LEU	0	-0.025	0.024	18.488	-0.016	-0.016	0.000	0.000	0.000	0.000
340	A	400	VAL	0	0.020	0.007	21.081	-0.012	-0.012	0.000	0.000	0.000	0.000
341	A	401	HIS	1	0.814	0.893	17.899	0.014	0.014	0.000	0.000	0.000	0.000
342	A	402	THR	0	-0.071	-0.067	21.519	-0.012	-0.012	0.000	0.000	0.000	0.000
343	A	403	LEU	0	-0.043	-0.011	23.821	-0.003	-0.003	0.000	0.000	0.000	0.000
344	A	404	CYS	0	-0.030	-0.009	25.771	-0.007	-0.007	0.000	0.000	0.000	0.000
345	A	405	PRO	0	0.040	0.029	24.093	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	406	ASP	-1	-0.961	-1.000	24.448	-0.050	-0.050	0.000	0.000	0.000	0.000
347	A	407	SER	0	-0.041	-0.011	24.783	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	408	ILE	0	-0.052	-0.022	21.885	-0.010	-0.010	0.000	0.000	0.000	0.000
349	A	409	THR	0	-0.025	-0.014	17.666	0.004	0.004	0.000	0.000	0.000	0.000
350	A	410	ILE	0	-0.025	-0.027	18.248	-0.022	-0.022	0.000	0.000	0.000	0.000
351	A	411	ALA	0	0.018	0.006	14.037	0.024	0.024	0.000	0.000	0.000	0.000
352	A	412	GLU	-1	-0.870	-0.940	16.061	0.001	0.001	0.000	0.000	0.000	0.000
353	A	413	ASP	-1	-0.783	-0.881	10.835	-0.012	-0.012	0.000	0.000	0.000	0.000
354	A	414	VAL	0	0.036	0.003	13.825	-0.046	-0.046	0.000	0.000	0.000	0.000
355	A	415	SER	0	-0.156	-0.103	9.683	-0.032	-0.032	0.000	0.000	0.000	0.000
356	A	416	GLY	0	0.011	0.012	9.741	-0.083	-0.083	0.000	0.000	0.000	0.000
357	A	417	MET	0	-0.054	-0.012	4.854	-0.184	-0.184	0.000	0.000	0.000	0.000
358	A	418	PRO	0	0.021	-0.007	3.087	-0.697	-0.022	0.069	-0.143	-0.601	0.000
359	A	419	ALA	0	0.002	-0.008	4.920	0.177	0.254	-0.001	-0.001	-0.075	0.000
360	A	420	LEU	0	0.033	0.039	7.126	0.170	0.170	0.000	0.000	0.000	0.000
361	A	421	CYS	0	-0.052	-0.026	8.860	0.087	0.087	0.000	0.000	0.000	0.000
362	A	422	SER	0	0.032	0.029	9.546	-0.059	-0.059	0.000	0.000	0.000	0.000
363	A	423	PRO	0	0.016	-0.014	11.702	0.052	0.052	0.000	0.000	0.000	0.000
364	A	424	ILE	0	0.093	0.056	11.374	-0.063	-0.063	0.000	0.000	0.000	0.000
365	A	425	SER	0	-0.067	-0.028	11.650	-0.019	-0.019	0.000	0.000	0.000	0.000
366	A	426	GLN	0	-0.035	-0.023	10.716	-0.033	-0.033	0.000	0.000	0.000	0.000
367	A	427	GLY	0	-0.026	-0.014	7.658	-0.177	-0.177	0.000	0.000	0.000	0.000
368	A	428	GLY	0	-0.019	-0.002	6.796	-0.017	-0.017	0.000	0.000	0.000	0.000
369	A	429	GLY	0	-0.005	-0.023	8.887	0.132	0.132	0.000	0.000	0.000	0.000
370	A	430	GLY	0	-0.036	-0.017	10.089	0.048	0.048	0.000	0.000	0.000	0.000
371	A	431	PHE	0	-0.011	0.001	12.339	0.013	0.013	0.000	0.000	0.000	0.000
372	A	432	ASP	-1	-0.854	-0.891	14.911	-0.104	-0.104	0.000	0.000	0.000	0.000
373	A	433	TYR	0	-0.042	-0.034	17.085	-0.033	-0.033	0.000	0.000	0.000	0.000
374	A	434	ARG	1	1.019	1.008	12.520	0.244	0.244	0.000	0.000	0.000	0.000
375	A	435	LEU	0	0.026	0.024	15.958	-0.010	-0.010	0.000	0.000	0.000	0.000
376	A	436	ALA	0	-0.016	-0.013	17.087	-0.019	-0.019	0.000	0.000	0.000	0.000
377	A	437	MET	0	-0.005	-0.014	17.699	0.004	0.004	0.000	0.000	0.000	0.000
378	A	438	ALA	0	0.028	0.020	18.137	0.005	0.005	0.000	0.000	0.000	0.000
379	A	439	ILE	0	-0.028	-0.014	20.055	0.003	0.003	0.000	0.000	0.000	0.000
380	A	440	PRO	0	0.007	0.002	22.755	0.003	0.003	0.000	0.000	0.000	0.000
381	A	441	ASP	-1	-0.883	-0.930	21.052	-0.081	-0.081	0.000	0.000	0.000	0.000
382	A	442	LYS	1	0.854	0.944	24.237	0.132	0.132	0.000	0.000	0.000	0.000
383	A	443	TRP	0	0.009	-0.012	25.692	0.004	0.004	0.000	0.000	0.000	0.000
384	A	444	ILE	0	0.020	0.019	27.005	0.006	0.006	0.000	0.000	0.000	0.000
385	A	445	GLN	0	0.016	0.010	26.029	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	446	LEU	0	-0.068	-0.033	28.830	0.003	0.003	0.000	0.000	0.000	0.000
387	A	447	LEU	0	0.003	-0.003	31.333	0.004	0.004	0.000	0.000	0.000	0.000
388	A	448	LYS	1	0.897	0.973	29.203	0.049	0.049	0.000	0.000	0.000	0.000
389	A	449	GLU	-1	-0.968	-1.003	29.553	-0.065	-0.065	0.000	0.000	0.000	0.000
390	A	450	PHE	0	-0.069	-0.018	29.844	-0.003	-0.003	0.000	0.000	0.000	0.000
391	A	451	LYS	1	0.897	0.950	34.940	0.057	0.057	0.000	0.000	0.000	0.000
392	A	452	ASP	-1	-0.696	-0.812	37.195	-0.058	-0.058	0.000	0.000	0.000	0.000
393	A	453	GLU	-1	-0.917	-0.968	37.970	-0.057	-0.057	0.000	0.000	0.000	0.000
394	A	454	ASP	-1	-0.908	-0.955	35.639	-0.068	-0.068	0.000	0.000	0.000	0.000
395	A	455	TRP	0	-0.032	-0.010	33.242	-0.008	-0.008	0.000	0.000	0.000	0.000
396	A	456	ASN	0	0.037	0.026	29.665	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	457	MET	0	-0.013	-0.011	30.158	-0.004	-0.004	0.000	0.000	0.000	0.000
398	A	458	GLY	0	0.008	-0.010	28.951	-0.007	-0.007	0.000	0.000	0.000	0.000
399	A	459	ASP	-1	-0.913	-0.960	25.758	-0.160	-0.160	0.000	0.000	0.000	0.000
400	A	460	ILE	0	-0.028	-0.011	25.364	-0.010	-0.010	0.000	0.000	0.000	0.000
401	A	461	VAL	0	0.004	-0.003	26.150	-0.007	-0.007	0.000	0.000	0.000	0.000
402	A	462	TYR	0	-0.020	0.009	17.556	-0.024	-0.024	0.000	0.000	0.000	0.000
403	A	463	THR	0	-0.017	-0.020	21.389	-0.021	-0.021	0.000	0.000	0.000	0.000
404	A	464	LEU	0	-0.020	0.002	21.326	-0.008	-0.008	0.000	0.000	0.000	0.000
405	A	465	THR	0	-0.035	-0.032	22.162	-0.008	-0.008	0.000	0.000	0.000	0.000
406	A	466	ASN	0	-0.071	-0.035	15.831	-0.053	-0.053	0.000	0.000	0.000	0.000
407	A	467	ARG	1	0.833	0.907	15.742	0.205	0.205	0.000	0.000	0.000	0.000
408	A	468	ARG	1	0.926	0.970	14.025	0.294	0.294	0.000	0.000	0.000	0.000
409	A	469	TYR	0	-0.025	-0.017	15.445	0.019	0.019	0.000	0.000	0.000	0.000
410	A	470	LEU	0	-0.028	-0.016	9.503	-0.034	-0.034	0.000	0.000	0.000	0.000
411	A	471	GLU	-1	-0.826	-0.901	9.716	-0.384	-0.384	0.000	0.000	0.000	0.000
412	A	472	LYS	1	0.925	0.985	14.093	0.167	0.167	0.000	0.000	0.000	0.000
413	A	473	CYS	0	-0.031	-0.003	16.643	0.010	0.010	0.000	0.000	0.000	0.000
414	A	474	ILE	0	-0.008	-0.002	18.311	0.006	0.006	0.000	0.000	0.000	0.000
415	A	475	ALA	0	0.012	-0.002	21.445	0.000	0.000	0.000	0.000	0.000	0.000
416	A	476	TYR	0	0.023	-0.002	21.415	0.009	0.009	0.000	0.000	0.000	0.000
417	A	477	ALA	0	-0.006	0.001	25.605	-0.006	-0.006	0.000	0.000	0.000	0.000
418	A	478	GLU	-1	-0.814	-0.926	28.015	-0.039	-0.039	0.000	0.000	0.000	0.000
419	A	479	SER	0	0.003	-0.005	25.222	0.004	0.004	0.000	0.000	0.000	0.000
420	A	480	HIS	1	0.937	0.965	25.006	-0.005	-0.005	0.000	0.000	0.000	0.000
421	A	481	ASP	-1	-0.898	-0.958	25.339	0.013	0.013	0.000	0.000	0.000	0.000
422	A	482	GLN	0	0.049	0.033	27.505	-0.003	-0.003	0.000	0.000	0.000	0.000
423	A	483	ALA	0	-0.033	-0.006	30.632	-0.001	-0.001	0.000	0.000	0.000	0.000
424	A	484	LEU	0	0.000	0.003	30.485	0.003	0.003	0.000	0.000	0.000	0.000
425	A	485	VAL	0	-0.012	-0.005	34.091	-0.003	-0.003	0.000	0.000	0.000	0.000
426	A	486	GLY	0	-0.067	-0.027	35.007	0.003	0.003	0.000	0.000	0.000	0.000
427	A	487	ASP	-1	-0.879	-0.911	30.156	-0.020	-0.020	0.000	0.000	0.000	0.000
428	A	488	LYS	1	0.840	0.910	32.904	0.025	0.025	0.000	0.000	0.000	0.000
429	A	489	SER	0	0.097	0.050	32.885	-0.004	-0.004	0.000	0.000	0.000	0.000
430	A	490	LEU	0	-0.014	-0.025	31.609	-0.002	-0.002	0.000	0.000	0.000	0.000
431	A	491	ALA	0	0.014	0.003	34.734	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	492	PHE	0	0.028	-0.002	37.697	0.001	0.001	0.000	0.000	0.000	0.000
433	A	493	TRP	0	0.010	-0.007	32.299	0.000	0.000	0.000	0.000	0.000	0.000
434	A	494	LEU	0	-0.093	-0.027	36.695	-0.001	-0.001	0.000	0.000	0.000	0.000
435	A	495	MET	0	-0.043	-0.019	39.395	0.000	0.000	0.000	0.000	0.000	0.000
436	A	496	ASP	-1	-0.883	-0.928	41.322	-0.020	-0.020	0.000	0.000	0.000	0.000
437	A	497	ALA	0	0.002	-0.014	42.628	0.002	0.002	0.000	0.000	0.000	0.000
438	A	498	GLU	-1	-0.807	-0.892	46.112	-0.023	-0.023	0.000	0.000	0.000	0.000
439	A	499	MET	0	-0.063	0.011	40.549	0.001	0.001	0.000	0.000	0.000	0.000
440	A	500	TYR	0	-0.022	-0.022	43.199	0.001	0.001	0.000	0.000	0.000	0.000
441	A	501	THR	0	-0.023	-0.021	48.855	0.001	0.001	0.000	0.000	0.000	0.000
442	A	502	ASN	0	-0.016	0.006	50.075	0.001	0.001	0.000	0.000	0.000	0.000
443	A	503	MET	0	0.043	0.025	45.789	-0.002	-0.002	0.000	0.000	0.000	0.000
444	A	504	SER	0	0.029	0.032	49.462	0.000	0.000	0.000	0.000	0.000	0.000
445	A	505	VAL	0	-0.039	-0.021	52.441	-0.001	-0.001	0.000	0.000	0.000	0.000
446	A	506	LEU	0	-0.025	-0.006	54.388	0.000	0.000	0.000	0.000	0.000	0.000
447	A	507	THR	0	-0.057	-0.026	53.859	0.000	0.000	0.000	0.000	0.000	0.000
448	A	508	PRO	0	0.040	0.001	55.279	-0.001	-0.001	0.000	0.000	0.000	0.000
449	A	509	PHE	0	0.011	0.011	48.171	0.001	0.001	0.000	0.000	0.000	0.000
450	A	510	THR	0	-0.040	-0.044	50.152	-0.002	-0.002	0.000	0.000	0.000	0.000
451	A	511	PRO	0	0.041	0.000	49.278	-0.001	-0.001	0.000	0.000	0.000	0.000
452	A	512	VAL	0	-0.001	0.021	45.012	-0.003	-0.003	0.000	0.000	0.000	0.000
453	A	513	ILE	0	-0.006	-0.004	45.068	-0.002	-0.002	0.000	0.000	0.000	0.000
454	A	514	ASP	-1	-0.873	-0.929	45.474	-0.039	-0.039	0.000	0.000	0.000	0.000
455	A	515	ARG	1	0.824	0.863	38.415	0.045	0.045	0.000	0.000	0.000	0.000
456	A	516	GLY	0	0.022	0.006	41.072	-0.003	-0.003	0.000	0.000	0.000	0.000
457	A	517	ILE	0	0.025	-0.001	40.590	-0.002	-0.002	0.000	0.000	0.000	0.000
458	A	518	GLN	0	-0.018	-0.010	41.367	-0.004	-0.004	0.000	0.000	0.000	0.000
459	A	519	LEU	0	0.024	-0.001	37.209	-0.004	-0.004	0.000	0.000	0.000	0.000
460	A	520	HIS	0	0.046	0.034	36.387	-0.005	-0.005	0.000	0.000	0.000	0.000
461	A	521	LYS	1	0.747	0.878	36.124	0.041	0.041	0.000	0.000	0.000	0.000
462	A	522	MET	0	-0.057	-0.014	36.253	-0.003	-0.003	0.000	0.000	0.000	0.000
463	A	523	ILE	0	0.013	0.010	31.128	-0.006	-0.006	0.000	0.000	0.000	0.000
464	A	524	ARG	1	0.841	0.925	31.360	0.040	0.040	0.000	0.000	0.000	0.000
465	A	525	LEU	0	0.037	0.020	31.576	-0.005	-0.005	0.000	0.000	0.000	0.000
466	A	526	ILE	0	-0.041	-0.013	29.770	-0.006	-0.006	0.000	0.000	0.000	0.000
467	A	527	THR	0	-0.007	-0.016	26.266	-0.012	-0.012	0.000	0.000	0.000	0.000
468	A	528	HIS	0	-0.041	-0.037	27.252	-0.013	-0.013	0.000	0.000	0.000	0.000
469	A	529	GLY	0	0.014	0.010	28.726	-0.004	-0.004	0.000	0.000	0.000	0.000
470	A	530	LEU	0	-0.063	-0.034	26.075	-0.008	-0.008	0.000	0.000	0.000	0.000
471	A	531	GLY	0	0.006	-0.002	24.053	-0.015	-0.015	0.000	0.000	0.000	0.000
472	A	532	GLY	0	0.009	-0.007	21.784	-0.013	-0.013	0.000	0.000	0.000	0.000
473	A	533	GLU	-1	-0.867	-0.918	20.018	-0.197	-0.197	0.000	0.000	0.000	0.000
474	A	534	GLY	0	0.001	-0.003	23.115	0.010	0.010	0.000	0.000	0.000	0.000
475	A	535	TYR	0	-0.014	0.008	24.543	-0.008	-0.008	0.000	0.000	0.000	0.000
476	A	536	LEU	0	-0.012	0.012	24.572	0.006	0.006	0.000	0.000	0.000	0.000
477	A	537	ASN	0	-0.020	-0.019	27.439	-0.006	-0.006	0.000	0.000	0.000	0.000
478	A	538	PHE	0	0.012	0.009	29.899	0.005	0.005	0.000	0.000	0.000	0.000
479	A	539	MET	0	-0.020	0.004	31.451	-0.001	-0.001	0.000	0.000	0.000	0.000
480	A	540	GLY	0	-0.006	-0.006	34.950	0.003	0.003	0.000	0.000	0.000	0.000
481	A	541	ASN	0	0.006	-0.003	32.071	0.002	0.002	0.000	0.000	0.000	0.000
482	A	542	GLU	-1	-0.761	-0.851	35.824	-0.027	-0.027	0.000	0.000	0.000	0.000
483	A	543	PHE	0	-0.036	-0.040	36.913	-0.002	-0.002	0.000	0.000	0.000	0.000
484	A	544	GLY	0	-0.006	-0.006	38.437	0.001	0.001	0.000	0.000	0.000	0.000
485	A	545	HIS	0	-0.042	-0.022	38.652	0.003	0.003	0.000	0.000	0.000	0.000
486	A	546	PRO	0	0.020	0.007	39.545	-0.001	-0.001	0.000	0.000	0.000	0.000
487	A	547	GLU	-1	-0.918	-0.971	41.154	-0.003	-0.003	0.000	0.000	0.000	0.000
488	A	548	TRP	0	-0.021	-0.010	37.779	-0.003	-0.003	0.000	0.000	0.000	0.000
489	A	549	LEU	0	-0.024	0.000	34.093	0.001	0.001	0.000	0.000	0.000	0.000
490	A	550	ASP	-1	-0.798	-0.926	36.711	0.018	0.018	0.000	0.000	0.000	0.000
491	A	551	PHE	0	0.000	0.010	34.005	0.000	0.000	0.000	0.000	0.000	0.000
492	A	552	PRO	0	-0.015	0.014	38.669	0.000	0.000	0.000	0.000	0.000	0.000
493	A	553	ARG	1	0.891	0.945	37.170	-0.020	-0.020	0.000	0.000	0.000	0.000
494	A	554	LYS	1	1.038	1.007	39.874	-0.049	-0.049	0.000	0.000	0.000	0.000
495	A	555	GLY	0	-0.046	-0.033	40.184	-0.002	-0.002	0.000	0.000	0.000	0.000
496	A	556	ASN	0	-0.026	-0.002	40.862	-0.001	-0.001	0.000	0.000	0.000	0.000
497	A	557	ASN	0	-0.074	-0.042	43.714	0.000	0.000	0.000	0.000	0.000	0.000
498	A	558	GLU	-1	-0.890	-0.947	42.788	0.032	0.032	0.000	0.000	0.000	0.000
499	A	559	SER	0	-0.018	-0.002	44.297	-0.002	-0.002	0.000	0.000	0.000	0.000
500	A	560	TYR	0	0.059	0.009	43.013	0.001	0.001	0.000	0.000	0.000	0.000
501	A	561	HIS	0	-0.037	-0.008	44.633	-0.002	-0.002	0.000	0.000	0.000	0.000
502	A	562	TYR	0	0.005	0.004	41.121	-0.001	-0.001	0.000	0.000	0.000	0.000
503	A	563	ALA	0	0.006	0.022	39.909	-0.001	-0.001	0.000	0.000	0.000	0.000
504	A	564	ARG	1	0.833	0.919	40.950	0.000	0.000	0.000	0.000	0.000	0.000
505	A	565	ARG	1	0.925	0.957	35.680	0.007	0.007	0.000	0.000	0.000	0.000
506	A	566	GLN	0	-0.037	-0.030	41.735	0.000	0.000	0.000	0.000	0.000	0.000
507	A	567	PHE	0	-0.009	-0.018	39.089	-0.002	-0.002	0.000	0.000	0.000	0.000
508	A	568	HIS	0	0.043	0.022	44.389	-0.001	-0.001	0.000	0.000	0.000	0.000
509	A	569	LEU	0	-0.011	-0.004	44.679	-0.001	-0.001	0.000	0.000	0.000	0.000
510	A	570	THR	0	-0.055	-0.027	43.346	-0.001	-0.001	0.000	0.000	0.000	0.000
511	A	571	ASP	-1	-0.953	-0.978	46.692	-0.015	-0.015	0.000	0.000	0.000	0.000
512	A	572	ASP	-1	-0.874	-0.923	49.934	-0.013	-0.013	0.000	0.000	0.000	0.000
513	A	573	ASP	-1	-0.895	-0.945	51.404	-0.019	-0.019	0.000	0.000	0.000	0.000
514	A	574	LEU	0	-0.040	-0.022	53.704	-0.001	-0.001	0.000	0.000	0.000	0.000
515	A	575	LEU	0	-0.014	0.016	49.580	0.000	0.000	0.000	0.000	0.000	0.000
516	A	576	ARG	1	0.849	0.907	47.921	0.023	0.023	0.000	0.000	0.000	0.000
517	A	577	TYR	0	0.066	0.026	43.324	-0.002	-0.002	0.000	0.000	0.000	0.000
518	A	578	LYS	1	0.922	0.956	44.347	0.020	0.020	0.000	0.000	0.000	0.000
519	A	579	PHE	0	-0.043	-0.008	45.608	-0.001	-0.001	0.000	0.000	0.000	0.000
520	A	580	LEU	0	-0.025	0.003	40.276	-0.003	-0.003	0.000	0.000	0.000	0.000
521	A	581	ASN	0	0.067	0.016	40.542	-0.002	-0.002	0.000	0.000	0.000	0.000
522	A	582	ASN	0	-0.045	-0.024	41.635	0.000	0.000	0.000	0.000	0.000	0.000
523	A	583	PHE	0	0.010	0.010	36.915	-0.002	-0.002	0.000	0.000	0.000	0.000
524	A	584	ASP	-1	-0.812	-0.896	35.745	-0.047	-0.047	0.000	0.000	0.000	0.000
525	A	585	ARG	1	0.909	0.958	37.721	0.027	0.027	0.000	0.000	0.000	0.000
526	A	586	ASP	-1	-0.840	-0.896	39.828	-0.040	-0.040	0.000	0.000	0.000	0.000
527	A	587	MET	0	-0.032	0.004	33.995	-0.005	-0.005	0.000	0.000	0.000	0.000
528	A	588	ASN	0	0.028	0.016	33.545	-0.009	-0.009	0.000	0.000	0.000	0.000
529	A	589	ARG	1	0.897	0.954	35.889	0.033	0.033	0.000	0.000	0.000	0.000
530	A	590	LEU	0	-0.013	0.008	37.458	-0.001	-0.001	0.000	0.000	0.000	0.000
531	A	591	GLU	-1	-0.815	-0.919	30.914	-0.081	-0.081	0.000	0.000	0.000	0.000
532	A	592	GLU	-1	-0.872	-0.917	34.332	-0.056	-0.056	0.000	0.000	0.000	0.000
533	A	593	ARG	1	0.880	0.960	35.885	0.051	0.051	0.000	0.000	0.000	0.000
534	A	594	TYR	0	-0.069	-0.077	35.847	0.000	0.000	0.000	0.000	0.000	0.000
535	A	595	GLY	0	-0.040	-0.005	32.281	-0.005	-0.005	0.000	0.000	0.000	0.000
536	A	596	TRP	0	-0.024	-0.030	29.355	-0.007	-0.007	0.000	0.000	0.000	0.000
537	A	597	LEU	0	-0.054	-0.014	26.325	-0.011	-0.011	0.000	0.000	0.000	0.000
538	A	598	ALA	0	0.004	-0.006	25.643	-0.010	-0.010	0.000	0.000	0.000	0.000
539	A	599	ALA	0	-0.070	-0.008	26.807	-0.005	-0.005	0.000	0.000	0.000	0.000
540	A	600	PRO	0	0.027	0.000	25.106	-0.009	-0.009	0.000	0.000	0.000	0.000
541	A	601	GLN	0	0.009	-0.001	20.963	0.012	0.012	0.000	0.000	0.000	0.000
542	A	602	ALA	0	0.008	0.011	24.884	0.002	0.002	0.000	0.000	0.000	0.000
543	A	603	TYR	0	-0.012	0.003	27.183	-0.011	-0.011	0.000	0.000	0.000	0.000
544	A	604	VAL	0	-0.009	-0.022	28.049	0.010	0.010	0.000	0.000	0.000	0.000
545	A	605	SER	0	-0.028	-0.007	30.584	-0.005	-0.005	0.000	0.000	0.000	0.000
546	A	606	GLU	-1	-0.864	-0.934	33.816	-0.089	-0.089	0.000	0.000	0.000	0.000
547	A	607	LYS	1	0.982	0.995	27.456	0.167	0.167	0.000	0.000	0.000	0.000
548	A	608	HIS	0	0.044	0.044	33.366	-0.002	-0.002	0.000	0.000	0.000	0.000
549	A	609	GLU	-1	-0.722	-0.867	32.097	-0.109	-0.109	0.000	0.000	0.000	0.000
550	A	610	GLY	0	-0.041	-0.021	36.167	0.005	0.005	0.000	0.000	0.000	0.000
551	A	611	ASN	0	-0.016	-0.034	39.934	0.008	0.008	0.000	0.000	0.000	0.000
552	A	612	LYS	1	0.841	0.945	36.050	0.085	0.085	0.000	0.000	0.000	0.000
553	A	613	ILE	0	0.014	0.030	37.721	0.003	0.003	0.000	0.000	0.000	0.000
554	A	614	ILE	0	-0.008	-0.014	31.095	-0.007	-0.007	0.000	0.000	0.000	0.000
555	A	615	ALA	0	0.010	0.013	34.461	0.005	0.005	0.000	0.000	0.000	0.000
556	A	616	PHE	0	0.002	-0.009	30.930	-0.010	-0.010	0.000	0.000	0.000	0.000
557	A	617	GLU	-1	-0.728	-0.859	32.389	-0.099	-0.099	0.000	0.000	0.000	0.000
558	A	618	ARG	1	0.831	0.897	24.754	0.129	0.129	0.000	0.000	0.000	0.000
559	A	619	ALA	0	0.013	0.008	31.445	0.006	0.006	0.000	0.000	0.000	0.000
560	A	620	GLY	0	-0.028	-0.004	33.016	0.006	0.006	0.000	0.000	0.000	0.000
561	A	621	LEU	0	-0.022	0.000	35.427	0.004	0.004	0.000	0.000	0.000	0.000
562	A	622	LEU	0	0.002	-0.003	35.682	-0.007	-0.007	0.000	0.000	0.000	0.000
563	A	623	PHE	0	-0.011	-0.002	33.723	0.005	0.005	0.000	0.000	0.000	0.000
564	A	624	ILE	0	0.008	-0.004	36.168	-0.005	-0.005	0.000	0.000	0.000	0.000
565	A	625	PHE	0	-0.002	-0.003	33.764	0.004	0.004	0.000	0.000	0.000	0.000
566	A	626	ASN	0	0.018	-0.003	37.518	-0.005	-0.005	0.000	0.000	0.000	0.000
567	A	627	PHE	0	0.012	-0.012	34.007	0.003	0.003	0.000	0.000	0.000	0.000
568	A	628	HIS	0	0.036	0.036	38.568	0.003	0.003	0.000	0.000	0.000	0.000
569	A	629	PRO	0	-0.010	0.017	40.691	0.003	0.003	0.000	0.000	0.000	0.000
570	A	630	SER	0	-0.021	-0.017	43.190	0.003	0.003	0.000	0.000	0.000	0.000
571	A	631	LYS	1	0.916	0.970	45.301	0.057	0.057	0.000	0.000	0.000	0.000
572	A	632	SER	0	0.030	0.014	45.729	-0.001	-0.001	0.000	0.000	0.000	0.000
573	A	633	TYR	0	-0.066	-0.028	42.745	0.002	0.002	0.000	0.000	0.000	0.000
574	A	634	THR	0	0.002	-0.009	47.862	0.000	0.000	0.000	0.000	0.000	0.000
575	A	635	ASP	-1	-0.869	-0.920	49.981	-0.050	-0.050	0.000	0.000	0.000	0.000
576	A	636	TYR	0	-0.097	-0.053	40.319	0.000	0.000	0.000	0.000	0.000	0.000
577	A	637	ARG	1	0.892	0.942	43.804	0.068	0.068	0.000	0.000	0.000	0.000
578	A	638	VAL	0	-0.001	0.001	39.122	-0.004	-0.004	0.000	0.000	0.000	0.000
579	A	639	GLY	0	0.007	0.007	39.283	0.002	0.002	0.000	0.000	0.000	0.000
580	A	640	THR	0	-0.029	-0.032	38.509	-0.001	-0.001	0.000	0.000	0.000	0.000
581	A	641	ALA	0	-0.033	-0.034	36.245	-0.001	-0.001	0.000	0.000	0.000	0.000
582	A	642	LEU	0	-0.042	-0.018	38.321	0.000	0.000	0.000	0.000	0.000	0.000
583	A	643	PRO	0	0.042	0.027	41.324	0.002	0.002	0.000	0.000	0.000	0.000
584	A	644	GLY	0	0.042	0.014	45.106	0.000	0.000	0.000	0.000	0.000	0.000
585	A	645	LYS	1	0.923	0.972	47.538	0.048	0.048	0.000	0.000	0.000	0.000
586	A	646	PHE	0	0.009	-0.002	40.887	-0.002	-0.002	0.000	0.000	0.000	0.000
587	A	647	LYS	1	0.885	0.948	45.417	0.049	0.049	0.000	0.000	0.000	0.000
588	A	648	ILE	0	0.030	0.019	44.328	-0.003	-0.003	0.000	0.000	0.000	0.000
589	A	649	VAL	0	-0.055	-0.022	40.669	0.003	0.003	0.000	0.000	0.000	0.000
590	A	650	LEU	0	0.002	-0.006	38.513	0.001	0.001	0.000	0.000	0.000	0.000
591	A	651	ASP	-1	-0.713	-0.872	42.156	-0.052	-0.052	0.000	0.000	0.000	0.000
592	A	652	SER	0	0.021	0.023	40.783	0.002	0.002	0.000	0.000	0.000	0.000
593	A	653	ASP	-1	-0.749	-0.862	42.896	-0.040	-0.040	0.000	0.000	0.000	0.000
594	A	654	ALA	0	0.051	0.047	46.194	0.002	0.002	0.000	0.000	0.000	0.000
595	A	655	ALA	0	0.026	-0.005	47.982	0.001	0.001	0.000	0.000	0.000	0.000
596	A	656	GLU	-1	-0.950	-0.975	47.506	-0.034	-0.034	0.000	0.000	0.000	0.000
597	A	657	TYR	0	-0.079	-0.077	43.784	0.000	0.000	0.000	0.000	0.000	0.000
598	A	658	GLY	0	-0.003	0.010	45.129	-0.001	-0.001	0.000	0.000	0.000	0.000
599	A	659	GLY	0	-0.036	-0.003	47.551	-0.001	-0.001	0.000	0.000	0.000	0.000
600	A	660	HIS	0	-0.081	-0.061	48.118	0.003	0.003	0.000	0.000	0.000	0.000
601	A	661	GLN	0	-0.045	-0.018	50.334	-0.001	-0.001	0.000	0.000	0.000	0.000
602	A	662	ARG	1	0.856	0.907	47.077	0.044	0.044	0.000	0.000	0.000	0.000
603	A	663	LEU	0	-0.047	-0.013	46.606	-0.001	-0.001	0.000	0.000	0.000	0.000
604	A	664	ASP	-1	-0.830	-0.906	50.835	-0.037	-0.037	0.000	0.000	0.000	0.000
605	A	665	HIS	0	-0.028	-0.035	47.873	-0.001	-0.001	0.000	0.000	0.000	0.000
606	A	666	SER	0	-0.098	-0.041	50.735	-0.001	-0.001	0.000	0.000	0.000	0.000
607	A	667	THR	0	-0.017	-0.014	51.224	0.001	0.001	0.000	0.000	0.000	0.000
608	A	668	ASP	-1	-0.931	-0.968	50.668	-0.047	-0.047	0.000	0.000	0.000	0.000
609	A	669	PHE	0	-0.002	0.000	47.213	0.000	0.000	0.000	0.000	0.000	0.000
610	A	670	PHE	0	0.009	-0.011	48.296	-0.001	-0.001	0.000	0.000	0.000	0.000
611	A	671	SER	0	-0.065	-0.015	44.231	-0.001	-0.001	0.000	0.000	0.000	0.000
612	A	672	GLU	-1	-0.869	-0.936	47.085	-0.059	-0.059	0.000	0.000	0.000	0.000
613	A	673	ALA	0	-0.011	-0.026	46.614	-0.003	-0.003	0.000	0.000	0.000	0.000
614	A	674	PHE	0	-0.021	-0.012	45.873	0.002	0.002	0.000	0.000	0.000	0.000
615	A	675	GLU	-1	-0.934	-0.950	40.582	-0.099	-0.099	0.000	0.000	0.000	0.000
616	A	676	HIS	0	0.001	-0.011	41.226	0.002	0.002	0.000	0.000	0.000	0.000
617	A	677	ASN	0	-0.028	-0.008	36.669	-0.002	-0.002	0.000	0.000	0.000	0.000
618	A	678	GLY	0	0.021	0.014	35.694	-0.006	-0.006	0.000	0.000	0.000	0.000
619	A	679	ARG	1	0.778	0.909	33.796	0.116	0.116	0.000	0.000	0.000	0.000
620	A	680	PRO	0	0.031	0.018	38.231	0.003	0.003	0.000	0.000	0.000	0.000
621	A	681	TYR	0	-0.002	-0.002	41.120	0.006	0.006	0.000	0.000	0.000	0.000
622	A	682	SER	0	0.002	0.012	41.740	-0.003	-0.003	0.000	0.000	0.000	0.000
623	A	683	LEU	0	0.017	0.023	43.242	0.003	0.003	0.000	0.000	0.000	0.000
624	A	684	LEU	0	-0.021	-0.011	45.258	-0.002	-0.002	0.000	0.000	0.000	0.000
625	A	685	VAL	0	-0.008	-0.005	43.510	0.002	0.002	0.000	0.000	0.000	0.000
626	A	686	TYR	0	0.021	0.004	46.881	0.000	0.000	0.000	0.000	0.000	0.000
627	A	687	ILE	0	-0.011	-0.006	41.622	0.000	0.000	0.000	0.000	0.000	0.000
628	A	688	PRO	0	0.041	0.001	45.470	-0.001	-0.001	0.000	0.000	0.000	0.000
629	A	689	SER	0	-0.061	-0.052	44.089	-0.002	-0.002	0.000	0.000	0.000	0.000
630	A	690	ARG	1	0.877	0.927	41.101	0.052	0.052	0.000	0.000	0.000	0.000
631	A	691	VAL	0	0.043	0.025	41.934	0.003	0.003	0.000	0.000	0.000	0.000
632	A	692	ALA	0	-0.016	-0.020	37.884	-0.004	-0.004	0.000	0.000	0.000	0.000
633	A	693	LEU	0	-0.013	-0.006	39.545	0.004	0.004	0.000	0.000	0.000	0.000
634	A	694	ILE	0	0.015	0.015	36.436	-0.005	-0.005	0.000	0.000	0.000	0.000
635	A	695	LEU	0	-0.003	-0.003	39.588	0.005	0.005	0.000	0.000	0.000	0.000
636	A	696	GLN	0	0.076	0.055	40.098	-0.003	-0.003	0.000	0.000	0.000	0.000
637	A	697	ASN	0	-0.051	-0.019	41.490	0.005	0.005	0.000	0.000	0.000	0.000
638	A	698	VAL	0	-0.037	-0.018	43.377	0.001	0.001	0.000	0.000	0.000	0.000
639	A	699	ASP	-1	-0.850	-0.920	46.405	-0.058	-0.058	0.000	0.000	0.000	0.000
640	A	700	LEU	0	-0.082	-0.050	48.922	0.003	0.003	0.000	0.000	0.000	0.000

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