FMO DATABASE

FMODB ID: 5NJZZ

Calculation Name: 1EOV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1EOV

Chain ID: A

ChEMBL ID:

UniProt ID: P04802

Base Structure: X-ray

Registration Date: 2023-09-27

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	487
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9217768.93652
FMO2-HF: Nuclear repulsion	9023956.092921
FMO2-HF: Total energy	-193812.8436
FMO2-MP2: Total energy	-194382.783686

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:71:ALA)

Summations of interaction energy for fragment #1(A:71:ALA)

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.
-3.414	0.088000000000001	5.302	-3.529	-5.274	-0.017

Interaction energy analysis for fragmet #1(A:71:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.008 / q_NPA : -0.004

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	73	ASP	-1	-0.792	-0.867	3.449	-1.901	1.191	-0.024	-1.484	-1.584	0.000
4	A	74	ASN	0	-0.078	-0.028	2.645	-0.293	0.375	0.544	-0.338	-0.873	-0.002
5	A	75	TYR	0	0.050	0.015	5.565	0.238	0.238	0.000	0.000	0.000	0.000
6	A	76	GLY	0	0.030	0.030	8.776	0.074	0.074	0.000	0.000	0.000	0.000
7	A	77	LYS	1	0.872	0.922	11.399	-0.091	-0.091	0.000	0.000	0.000	0.000
8	A	78	LEU	0	-0.025	-0.011	13.890	0.014	0.014	0.000	0.000	0.000	0.000
9	A	79	PRO	0	0.015	0.005	14.921	0.015	0.015	0.000	0.000	0.000	0.000
10	A	80	LEU	0	0.035	0.033	18.038	-0.015	-0.015	0.000	0.000	0.000	0.000
11	A	81	ILE	0	-0.018	-0.025	20.432	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	82	GLN	0	0.001	-0.006	22.972	0.004	0.004	0.000	0.000	0.000	0.000
13	A	83	SER	0	-0.024	-0.013	24.959	0.000	0.000	0.000	0.000	0.000	0.000
14	A	84	ARG	1	0.970	1.021	22.457	-0.017	-0.017	0.000	0.000	0.000	0.000
15	A	85	ASP	-1	-0.809	-0.921	23.930	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	86	SER	0	-0.045	-0.035	21.425	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	87	ASP	-1	-0.888	-0.938	19.448	0.005	0.005	0.000	0.000	0.000	0.000
18	A	88	ARG	1	0.812	0.908	19.753	0.005	0.005	0.000	0.000	0.000	0.000
19	A	89	THR	0	0.020	0.003	16.524	0.001	0.001	0.000	0.000	0.000	0.000
20	A	90	GLY	0	0.014	0.015	19.737	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	91	GLN	0	-0.004	-0.002	15.011	-0.014	-0.014	0.000	0.000	0.000	0.000
22	A	92	LYS	1	0.993	1.000	20.182	0.085	0.085	0.000	0.000	0.000	0.000
23	A	93	ARG	1	0.926	0.958	19.046	0.082	0.082	0.000	0.000	0.000	0.000
24	A	94	VAL	0	0.018	0.002	21.236	0.009	0.009	0.000	0.000	0.000	0.000
25	A	95	LYS	1	0.948	0.967	23.581	0.067	0.067	0.000	0.000	0.000	0.000
26	A	96	PHE	0	0.037	-0.002	21.206	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	97	VAL	0	-0.017	-0.015	25.690	0.000	0.000	0.000	0.000	0.000	0.000
28	A	98	ASP	-1	-0.895	-0.940	27.734	-0.070	-0.070	0.000	0.000	0.000	0.000
29	A	99	LEU	0	-0.106	-0.040	22.788	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	100	ASP	-1	-0.781	-0.880	26.982	-0.072	-0.072	0.000	0.000	0.000	0.000
31	A	101	GLU	-1	-0.779	-0.883	28.027	-0.098	-0.098	0.000	0.000	0.000	0.000
32	A	102	ALA	0	0.003	0.005	28.083	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	103	LYS	1	0.824	0.887	28.176	0.066	0.066	0.000	0.000	0.000	0.000
34	A	104	ASP	-1	-0.819	-0.925	24.557	-0.103	-0.103	0.000	0.000	0.000	0.000
35	A	105	SER	0	-0.011	-0.025	23.430	-0.011	-0.011	0.000	0.000	0.000	0.000
36	A	106	ASP	-1	-0.878	-0.921	20.118	-0.163	-0.163	0.000	0.000	0.000	0.000
37	A	107	LYS	1	0.885	0.980	19.482	0.100	0.100	0.000	0.000	0.000	0.000
38	A	108	GLU	-1	-0.845	-0.916	13.986	-0.279	-0.279	0.000	0.000	0.000	0.000
39	A	109	VAL	0	-0.024	-0.011	16.683	0.022	0.022	0.000	0.000	0.000	0.000
40	A	110	LEU	0	-0.014	-0.010	14.828	-0.023	-0.023	0.000	0.000	0.000	0.000
41	A	111	PHE	0	0.018	0.012	17.534	0.024	0.024	0.000	0.000	0.000	0.000
42	A	112	ARG	1	0.945	0.982	18.325	0.051	0.051	0.000	0.000	0.000	0.000
43	A	113	ALA	0	-0.013	0.002	20.630	0.005	0.005	0.000	0.000	0.000	0.000
44	A	114	ARG	1	0.874	0.939	21.424	0.039	0.039	0.000	0.000	0.000	0.000
45	A	115	VAL	0	0.011	0.021	19.530	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	116	HIS	0	0.068	0.042	22.298	0.010	0.010	0.000	0.000	0.000	0.000
47	A	117	ASN	0	0.037	0.005	23.850	0.010	0.010	0.000	0.000	0.000	0.000
48	A	118	THR	0	0.001	0.015	19.432	-0.013	-0.013	0.000	0.000	0.000	0.000
49	A	119	ARG	1	0.971	0.986	20.314	0.107	0.107	0.000	0.000	0.000	0.000
50	A	120	GLN	0	0.037	0.010	15.540	-0.033	-0.033	0.000	0.000	0.000	0.000
51	A	121	GLN	0	0.000	0.016	18.527	0.022	0.022	0.000	0.000	0.000	0.000
52	A	122	GLY	0	0.052	0.024	18.843	-0.017	-0.017	0.000	0.000	0.000	0.000
53	A	123	ALA	0	0.004	-0.008	14.897	0.017	0.017	0.000	0.000	0.000	0.000
54	A	124	THR	0	-0.034	-0.034	12.799	-0.034	-0.034	0.000	0.000	0.000	0.000
55	A	125	LEU	0	0.010	0.007	13.456	-0.051	-0.051	0.000	0.000	0.000	0.000
56	A	126	ALA	0	0.016	0.017	14.561	0.034	0.034	0.000	0.000	0.000	0.000
57	A	127	PHE	0	-0.010	0.006	16.344	-0.026	-0.026	0.000	0.000	0.000	0.000
58	A	128	LEU	0	0.031	-0.003	15.503	0.012	0.012	0.000	0.000	0.000	0.000
59	A	129	THR	0	-0.024	0.014	19.969	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	130	LEU	0	-0.010	-0.016	17.997	0.006	0.006	0.000	0.000	0.000	0.000
61	A	131	ARG	1	0.846	0.887	22.486	0.055	0.055	0.000	0.000	0.000	0.000
62	A	132	GLN	0	-0.078	-0.037	23.131	0.003	0.003	0.000	0.000	0.000	0.000
63	A	133	GLN	0	-0.009	-0.007	26.933	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	134	ALA	0	0.039	0.019	30.551	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	135	SER	0	-0.021	0.002	28.391	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	136	LEU	0	0.007	-0.002	26.647	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	137	ILE	0	0.063	0.038	21.936	0.001	0.001	0.000	0.000	0.000	0.000
68	A	138	GLN	0	0.046	0.022	21.359	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	139	GLY	0	0.026	0.007	18.487	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	140	LEU	0	-0.030	-0.016	15.813	0.005	0.005	0.000	0.000	0.000	0.000
71	A	141	VAL	0	0.008	0.004	10.464	-0.039	-0.039	0.000	0.000	0.000	0.000
72	A	142	LYS	1	0.969	0.972	12.053	0.332	0.332	0.000	0.000	0.000	0.000
73	A	143	ALA	0	-0.009	-0.017	8.740	-0.063	-0.063	0.000	0.000	0.000	0.000
74	A	144	ASN	0	-0.065	-0.022	6.343	0.011	0.011	0.000	0.000	0.000	0.000
75	A	145	LYS	1	0.937	0.984	8.436	0.322	0.322	0.000	0.000	0.000	0.000
76	A	146	GLU	-1	-0.829	-0.942	7.155	-0.606	-0.606	0.000	0.000	0.000	0.000
77	A	147	GLY	0	0.008	0.014	4.863	-0.193	-0.077	-0.001	-0.017	-0.097	0.000
78	A	148	THR	0	-0.021	-0.019	2.044	-3.541	-2.910	4.578	-3.065	-2.144	-0.010
79	A	149	ILE	0	0.009	0.010	2.979	0.498	-0.678	0.206	1.403	-0.434	-0.005
80	A	150	SER	0	0.039	0.014	3.973	0.587	0.758	-0.001	-0.028	-0.142	0.000
81	A	151	LYS	1	1.069	1.016	5.695	0.367	0.367	0.000	0.000	0.000	0.000
82	A	152	ASN	0	-0.051	-0.017	7.428	0.309	0.309	0.000	0.000	0.000	0.000
83	A	153	MET	0	0.035	0.050	5.484	0.094	0.094	0.000	0.000	0.000	0.000
84	A	154	VAL	0	-0.004	0.003	8.835	0.080	0.080	0.000	0.000	0.000	0.000
85	A	155	LYS	1	0.949	0.982	11.483	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	156	TRP	0	-0.013	-0.013	11.608	0.000	0.000	0.000	0.000	0.000	0.000
87	A	157	ALA	0	0.031	0.005	12.677	0.015	0.015	0.000	0.000	0.000	0.000
88	A	158	GLY	0	-0.017	-0.017	14.379	0.018	0.018	0.000	0.000	0.000	0.000
89	A	159	SER	0	-0.074	-0.035	16.583	0.025	0.025	0.000	0.000	0.000	0.000
90	A	160	LEU	0	-0.035	0.002	15.511	0.017	0.017	0.000	0.000	0.000	0.000
91	A	161	ASN	0	0.033	0.021	18.997	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	162	LEU	0	0.068	0.034	22.533	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	163	GLU	-1	-0.759	-0.853	24.689	-0.037	-0.037	0.000	0.000	0.000	0.000
94	A	164	SER	0	0.018	0.028	20.555	0.007	0.007	0.000	0.000	0.000	0.000
95	A	165	ILE	0	-0.073	-0.040	21.384	-0.010	-0.010	0.000	0.000	0.000	0.000
96	A	166	VAL	0	0.043	0.008	16.411	0.006	0.006	0.000	0.000	0.000	0.000
97	A	167	LEU	0	-0.045	-0.024	14.965	0.012	0.012	0.000	0.000	0.000	0.000
98	A	168	VAL	0	-0.010	-0.011	13.934	-0.033	-0.033	0.000	0.000	0.000	0.000
99	A	169	ARG	1	0.879	0.913	10.652	0.285	0.285	0.000	0.000	0.000	0.000
100	A	170	GLY	0	0.020	0.005	12.390	-0.054	-0.054	0.000	0.000	0.000	0.000
101	A	171	ILE	0	-0.016	0.005	13.432	0.020	0.020	0.000	0.000	0.000	0.000
102	A	172	VAL	0	0.015	0.014	16.557	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	173	LYS	1	0.835	0.915	17.674	0.211	0.211	0.000	0.000	0.000	0.000
104	A	174	LYS	1	0.867	0.909	21.299	0.114	0.114	0.000	0.000	0.000	0.000
105	A	175	VAL	0	-0.028	-0.023	23.589	-0.010	-0.010	0.000	0.000	0.000	0.000
106	A	176	ASP	-1	-0.926	-0.943	26.137	-0.099	-0.099	0.000	0.000	0.000	0.000
107	A	177	GLU	-1	-0.883	-0.953	28.311	-0.068	-0.068	0.000	0.000	0.000	0.000
108	A	178	PRO	0	0.010	0.018	28.273	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	179	ILE	0	-0.025	-0.017	24.832	0.003	0.003	0.000	0.000	0.000	0.000
110	A	180	LYS	1	0.903	0.934	28.350	0.073	0.073	0.000	0.000	0.000	0.000
111	A	181	SER	0	-0.034	-0.001	26.919	0.002	0.002	0.000	0.000	0.000	0.000
112	A	182	ALA	0	-0.058	-0.027	26.829	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	183	THR	0	0.020	0.003	28.921	0.002	0.002	0.000	0.000	0.000	0.000
114	A	184	VAL	0	-0.001	0.002	26.649	0.002	0.002	0.000	0.000	0.000	0.000
115	A	185	GLN	0	0.002	0.003	27.359	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	186	ASN	0	-0.004	-0.025	28.409	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	187	LEU	0	-0.027	0.001	24.127	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	188	GLU	-1	-0.870	-0.927	19.691	-0.170	-0.170	0.000	0.000	0.000	0.000
119	A	189	ILE	0	-0.038	-0.010	16.211	-0.008	-0.008	0.000	0.000	0.000	0.000
120	A	190	HIS	0	-0.055	-0.021	14.463	-0.034	-0.034	0.000	0.000	0.000	0.000
121	A	191	ILE	0	-0.030	-0.017	11.167	-0.008	-0.008	0.000	0.000	0.000	0.000
122	A	192	THR	0	-0.003	-0.014	8.660	-0.059	-0.059	0.000	0.000	0.000	0.000
123	A	193	LYS	1	0.830	0.894	6.113	0.447	0.447	0.000	0.000	0.000	0.000
124	A	194	ILE	0	0.005	0.012	9.286	0.088	0.088	0.000	0.000	0.000	0.000
125	A	195	TYR	0	-0.009	-0.026	8.121	-0.029	-0.029	0.000	0.000	0.000	0.000
126	A	196	THR	0	-0.009	-0.012	13.377	0.002	0.002	0.000	0.000	0.000	0.000
127	A	197	ILE	0	-0.079	-0.048	16.829	0.012	0.012	0.000	0.000	0.000	0.000
128	A	198	SER	0	0.009	-0.011	19.501	0.015	0.015	0.000	0.000	0.000	0.000
129	A	199	GLU	-1	-0.824	-0.876	17.579	0.017	0.017	0.000	0.000	0.000	0.000
130	A	200	THR	0	-0.041	-0.023	22.029	0.006	0.006	0.000	0.000	0.000	0.000
131	A	201	PRO	0	0.038	0.017	24.199	0.003	0.003	0.000	0.000	0.000	0.000
132	A	202	GLU	-1	-0.915	-0.955	24.903	0.025	0.025	0.000	0.000	0.000	0.000
133	A	203	ALA	0	-0.009	-0.001	26.336	-0.007	-0.007	0.000	0.000	0.000	0.000
134	A	204	LEU	0	-0.043	-0.019	28.562	0.003	0.003	0.000	0.000	0.000	0.000
135	A	205	PRO	0	-0.015	-0.012	31.702	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	206	ILE	0	0.007	0.011	34.405	0.000	0.000	0.000	0.000	0.000	0.000
137	A	207	LEU	0	0.032	0.025	30.672	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	208	LEU	0	0.017	-0.011	29.534	0.000	0.000	0.000	0.000	0.000	0.000
139	A	209	GLU	-1	-0.881	-0.893	31.163	-0.036	-0.036	0.000	0.000	0.000	0.000
140	A	210	ASP	-1	-0.797	-0.898	32.833	-0.021	-0.021	0.000	0.000	0.000	0.000
141	A	211	ALA	0	-0.058	-0.027	35.496	0.000	0.000	0.000	0.000	0.000	0.000
142	A	212	SER	0	-0.054	-0.056	33.673	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	213	ARG	1	0.817	0.914	34.780	0.028	0.028	0.000	0.000	0.000	0.000
144	A	214	SER	0	-0.009	0.004	38.461	0.003	0.003	0.000	0.000	0.000	0.000
145	A	215	GLU	-1	-0.814	-0.917	41.791	-0.017	-0.017	0.000	0.000	0.000	0.000
146	A	216	ALA	0	0.022	0.016	44.721	0.001	0.001	0.000	0.000	0.000	0.000
147	A	217	GLU	-1	-0.921	-0.977	38.328	-0.035	-0.035	0.000	0.000	0.000	0.000
148	A	218	ALA	0	-0.018	-0.007	41.410	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	219	GLU	-1	-0.901	-0.942	42.404	-0.015	-0.015	0.000	0.000	0.000	0.000
150	A	220	ALA	0	-0.059	-0.010	43.628	0.000	0.000	0.000	0.000	0.000	0.000
151	A	221	ALA	0	-0.048	-0.020	40.320	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	222	GLY	0	-0.035	-0.019	42.415	0.001	0.001	0.000	0.000	0.000	0.000
153	A	223	LEU	0	-0.070	-0.038	38.105	0.001	0.001	0.000	0.000	0.000	0.000
154	A	224	PRO	0	-0.020	-0.010	40.940	0.000	0.000	0.000	0.000	0.000	0.000
155	A	225	VAL	0	0.051	0.025	41.822	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	226	VAL	0	-0.024	0.001	39.008	0.002	0.002	0.000	0.000	0.000	0.000
157	A	227	ASN	0	0.056	0.031	42.396	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	228	LEU	0	0.053	0.006	44.201	0.000	0.000	0.000	0.000	0.000	0.000
159	A	229	ASP	-1	-0.804	-0.896	45.138	-0.007	-0.007	0.000	0.000	0.000	0.000
160	A	230	THR	0	-0.010	-0.012	41.057	0.001	0.001	0.000	0.000	0.000	0.000
161	A	231	ARG	1	0.826	0.906	39.464	0.021	0.021	0.000	0.000	0.000	0.000
162	A	232	LEU	0	-0.046	-0.027	40.985	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	233	ASP	-1	-0.832	-0.897	42.839	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	234	TYR	0	-0.044	-0.026	37.287	0.002	0.002	0.000	0.000	0.000	0.000
165	A	235	ARG	1	0.862	0.936	37.831	0.015	0.015	0.000	0.000	0.000	0.000
166	A	236	VAL	0	-0.001	-0.013	35.029	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	237	ILE	0	-0.054	-0.027	32.139	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	238	ASP	-1	-0.741	-0.879	34.135	-0.025	-0.025	0.000	0.000	0.000	0.000
169	A	239	LEU	0	-0.014	0.012	36.605	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	240	ARG	1	0.774	0.882	29.235	0.023	0.023	0.000	0.000	0.000	0.000
171	A	241	THR	0	0.013	0.025	32.491	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	242	VAL	0	0.027	-0.005	31.889	0.000	0.000	0.000	0.000	0.000	0.000
173	A	243	THR	0	0.031	0.006	34.468	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	244	ASN	0	0.006	-0.005	37.435	0.002	0.002	0.000	0.000	0.000	0.000
175	A	245	GLN	0	-0.076	-0.040	33.214	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	246	ALA	0	0.008	0.003	36.669	0.000	0.000	0.000	0.000	0.000	0.000
177	A	247	ILE	0	0.029	0.014	38.943	0.001	0.001	0.000	0.000	0.000	0.000
178	A	248	PHE	0	-0.034	-0.026	39.883	0.001	0.001	0.000	0.000	0.000	0.000
179	A	249	ARG	1	0.811	0.912	33.240	0.045	0.045	0.000	0.000	0.000	0.000
180	A	250	ILE	0	0.043	0.022	40.807	0.001	0.001	0.000	0.000	0.000	0.000
181	A	251	GLN	0	-0.012	-0.010	44.079	0.001	0.001	0.000	0.000	0.000	0.000
182	A	252	ALA	0	0.002	-0.007	42.761	0.001	0.001	0.000	0.000	0.000	0.000
183	A	253	GLY	0	0.052	0.016	44.559	0.001	0.001	0.000	0.000	0.000	0.000
184	A	254	VAL	0	-0.012	0.000	45.841	0.001	0.001	0.000	0.000	0.000	0.000
185	A	255	CYS	0	-0.056	-0.030	47.996	0.001	0.001	0.000	0.000	0.000	0.000
186	A	256	GLU	-1	-0.974	-0.986	45.088	-0.025	-0.025	0.000	0.000	0.000	0.000
187	A	257	LEU	0	0.003	0.008	48.742	0.000	0.000	0.000	0.000	0.000	0.000
188	A	258	PHE	0	0.030	0.007	51.063	0.001	0.001	0.000	0.000	0.000	0.000
189	A	259	ARG	1	0.955	0.981	47.067	0.019	0.019	0.000	0.000	0.000	0.000
190	A	260	GLU	-1	-0.805	-0.860	49.996	-0.023	-0.023	0.000	0.000	0.000	0.000
191	A	261	TYR	0	0.002	-0.042	53.145	0.001	0.001	0.000	0.000	0.000	0.000
192	A	262	LEU	0	0.045	0.017	56.364	0.001	0.001	0.000	0.000	0.000	0.000
193	A	263	ALA	0	0.011	0.020	55.210	0.001	0.001	0.000	0.000	0.000	0.000
194	A	264	THR	0	-0.113	-0.059	56.621	0.000	0.000	0.000	0.000	0.000	0.000
195	A	265	LYS	1	0.841	0.916	58.968	0.015	0.015	0.000	0.000	0.000	0.000
196	A	266	LYS	1	0.874	0.940	60.745	0.014	0.014	0.000	0.000	0.000	0.000
197	A	267	PHE	0	0.027	0.015	59.892	0.001	0.001	0.000	0.000	0.000	0.000
198	A	268	THR	0	-0.014	-0.001	59.736	0.000	0.000	0.000	0.000	0.000	0.000
199	A	269	GLU	-1	-0.856	-0.897	53.546	-0.013	-0.013	0.000	0.000	0.000	0.000
200	A	270	VAL	0	-0.014	-0.012	57.894	0.000	0.000	0.000	0.000	0.000	0.000
201	A	271	HIS	0	-0.066	-0.044	54.024	0.000	0.000	0.000	0.000	0.000	0.000
202	A	272	THR	0	-0.046	-0.040	58.163	0.001	0.001	0.000	0.000	0.000	0.000
203	A	273	PRO	0	0.005	0.001	59.287	0.000	0.000	0.000	0.000	0.000	0.000
204	A	274	LYS	1	0.850	0.911	56.619	0.007	0.007	0.000	0.000	0.000	0.000
205	A	275	LEU	0	-0.047	-0.011	59.647	0.000	0.000	0.000	0.000	0.000	0.000
206	A	276	LEU	0	0.041	0.022	62.384	0.000	0.000	0.000	0.000	0.000	0.000
207	A	277	GLY	0	0.048	0.010	66.063	0.000	0.000	0.000	0.000	0.000	0.000
208	A	278	ALA	0	-0.029	-0.021	69.133	0.000	0.000	0.000	0.000	0.000	0.000
209	A	279	PRO	0	-0.033	-0.003	69.118	0.000	0.000	0.000	0.000	0.000	0.000
210	A	280	SER	0	0.000	-0.008	69.617	0.000	0.000	0.000	0.000	0.000	0.000
211	A	281	GLU	-1	-0.793	-0.893	71.260	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	282	GLY	0	-0.037	-0.024	72.696	0.000	0.000	0.000	0.000	0.000	0.000
213	A	283	GLY	0	0.015	0.041	73.487	0.000	0.000	0.000	0.000	0.000	0.000
214	A	284	SER	0	-0.034	-0.048	69.258	0.000	0.000	0.000	0.000	0.000	0.000
215	A	285	SER	0	-0.075	-0.023	65.030	0.001	0.001	0.000	0.000	0.000	0.000
216	A	286	VAL	0	0.042	0.005	64.902	0.000	0.000	0.000	0.000	0.000	0.000
217	A	287	PHE	0	-0.009	0.005	58.718	0.000	0.000	0.000	0.000	0.000	0.000
218	A	288	GLU	-1	-0.795	-0.872	62.804	0.000	0.000	0.000	0.000	0.000	0.000
219	A	289	VAL	0	-0.050	-0.029	60.308	0.000	0.000	0.000	0.000	0.000	0.000
220	A	290	THR	0	0.001	-0.013	62.254	0.000	0.000	0.000	0.000	0.000	0.000
221	A	291	TYR	0	0.019	0.001	62.034	0.000	0.000	0.000	0.000	0.000	0.000
222	A	292	PHE	0	0.037	0.027	61.601	0.000	0.000	0.000	0.000	0.000	0.000
223	A	293	LYS	1	0.899	0.941	65.519	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	294	GLY	0	0.029	0.019	68.104	0.000	0.000	0.000	0.000	0.000	0.000
225	A	295	LYS	1	0.812	0.902	65.967	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	296	ALA	0	0.025	0.022	63.956	0.000	0.000	0.000	0.000	0.000	0.000
227	A	297	TYR	0	-0.020	-0.027	64.444	0.000	0.000	0.000	0.000	0.000	0.000
228	A	298	LEU	0	-0.023	0.001	57.985	0.000	0.000	0.000	0.000	0.000	0.000
229	A	299	ALA	0	0.001	-0.002	61.376	0.000	0.000	0.000	0.000	0.000	0.000
230	A	300	GLN	0	0.028	0.016	61.167	0.000	0.000	0.000	0.000	0.000	0.000
231	A	301	SER	0	0.051	0.020	63.141	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	302	PRO	0	0.032	0.017	60.471	0.000	0.000	0.000	0.000	0.000	0.000
233	A	303	GLN	0	-0.013	-0.016	63.209	0.000	0.000	0.000	0.000	0.000	0.000
234	A	304	PHE	0	0.020	0.017	65.882	0.000	0.000	0.000	0.000	0.000	0.000
235	A	305	ASN	0	0.031	0.003	63.761	0.000	0.000	0.000	0.000	0.000	0.000
236	A	306	LYS	1	0.766	0.890	61.042	0.009	0.009	0.000	0.000	0.000	0.000
237	A	307	GLN	0	0.088	0.049	66.068	0.000	0.000	0.000	0.000	0.000	0.000
238	A	308	GLN	0	-0.021	0.005	69.101	0.000	0.000	0.000	0.000	0.000	0.000
239	A	309	LEU	0	-0.011	-0.010	64.016	0.000	0.000	0.000	0.000	0.000	0.000
240	A	310	ILE	0	-0.044	-0.013	67.778	0.000	0.000	0.000	0.000	0.000	0.000
241	A	311	VAL	0	-0.008	0.001	70.350	0.000	0.000	0.000	0.000	0.000	0.000
242	A	312	ALA	0	-0.077	-0.025	69.492	0.000	0.000	0.000	0.000	0.000	0.000
243	A	313	ASP	-1	-0.892	-0.931	70.776	-0.007	-0.007	0.000	0.000	0.000	0.000
244	A	314	PHE	0	-0.071	-0.059	63.971	0.000	0.000	0.000	0.000	0.000	0.000
245	A	315	GLU	-1	-0.875	-0.927	66.791	-0.009	-0.009	0.000	0.000	0.000	0.000
246	A	316	ARG	1	0.852	0.914	64.267	0.011	0.011	0.000	0.000	0.000	0.000
247	A	317	VAL	0	0.001	0.010	62.135	0.000	0.000	0.000	0.000	0.000	0.000
248	A	318	TYR	0	-0.045	-0.069	54.130	0.000	0.000	0.000	0.000	0.000	0.000
249	A	319	GLU	-1	-0.734	-0.825	57.103	-0.008	-0.008	0.000	0.000	0.000	0.000
250	A	320	ILE	0	-0.003	0.003	51.488	0.000	0.000	0.000	0.000	0.000	0.000
251	A	321	GLY	0	-0.005	-0.007	53.135	0.000	0.000	0.000	0.000	0.000	0.000
252	A	322	PRO	0	-0.036	-0.004	52.692	0.000	0.000	0.000	0.000	0.000	0.000
253	A	323	VAL	0	0.013	0.013	54.607	0.001	0.001	0.000	0.000	0.000	0.000
254	A	324	PHE	0	-0.014	-0.011	55.054	0.000	0.000	0.000	0.000	0.000	0.000
255	A	325	ARG	1	0.832	0.907	58.866	0.007	0.007	0.000	0.000	0.000	0.000
256	A	326	ALA	0	0.046	0.021	59.879	0.000	0.000	0.000	0.000	0.000	0.000
257	A	327	GLU	-1	-0.862	-0.930	62.094	-0.005	-0.005	0.000	0.000	0.000	0.000
258	A	328	ASN	0	-0.028	-0.013	61.592	0.000	0.000	0.000	0.000	0.000	0.000
259	A	329	SER	0	0.002	0.004	61.000	0.000	0.000	0.000	0.000	0.000	0.000
260	A	330	ASN	0	-0.015	-0.028	55.431	0.000	0.000	0.000	0.000	0.000	0.000
261	A	331	THR	0	0.044	0.024	57.656	0.000	0.000	0.000	0.000	0.000	0.000
262	A	332	HIS	0	0.043	-0.002	54.391	0.000	0.000	0.000	0.000	0.000	0.000
263	A	333	ARG	1	0.930	0.950	54.147	0.010	0.010	0.000	0.000	0.000	0.000
264	A	334	HIS	0	-0.026	0.011	56.422	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	335	MET	0	-0.025	-0.019	51.078	0.000	0.000	0.000	0.000	0.000	0.000
266	A	336	THR	0	0.013	0.001	54.960	0.000	0.000	0.000	0.000	0.000	0.000
267	A	337	GLU	-1	-0.914	-0.961	52.347	-0.006	-0.006	0.000	0.000	0.000	0.000
268	A	338	PHE	0	-0.088	-0.033	52.615	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	339	THR	0	0.024	-0.016	50.607	0.001	0.001	0.000	0.000	0.000	0.000
270	A	340	GLY	0	-0.013	0.002	53.120	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	341	LEU	0	-0.023	-0.023	52.645	0.000	0.000	0.000	0.000	0.000	0.000
272	A	342	ASP	-1	-0.819	-0.916	56.792	-0.010	-0.010	0.000	0.000	0.000	0.000
273	A	343	MET	0	-0.064	-0.020	60.282	0.000	0.000	0.000	0.000	0.000	0.000
274	A	344	GLU	-1	-0.816	-0.940	62.398	-0.008	-0.008	0.000	0.000	0.000	0.000
275	A	345	MET	0	-0.034	-0.011	65.868	0.000	0.000	0.000	0.000	0.000	0.000
276	A	346	ALA	0	0.076	0.053	67.912	0.000	0.000	0.000	0.000	0.000	0.000
277	A	347	PHE	0	-0.119	-0.064	70.819	0.000	0.000	0.000	0.000	0.000	0.000
278	A	348	GLU	-1	-0.934	-0.969	73.173	-0.009	-0.009	0.000	0.000	0.000	0.000
279	A	349	GLU	-1	-0.983	-0.997	76.320	-0.008	-0.008	0.000	0.000	0.000	0.000
280	A	350	HIS	0	-0.048	-0.033	76.534	0.000	0.000	0.000	0.000	0.000	0.000
281	A	351	TYR	0	0.014	-0.012	72.533	0.000	0.000	0.000	0.000	0.000	0.000
282	A	352	HIS	1	0.808	0.892	72.054	0.010	0.010	0.000	0.000	0.000	0.000
283	A	353	GLU	-1	-0.697	-0.819	71.115	-0.010	-0.010	0.000	0.000	0.000	0.000
284	A	354	VAL	0	0.013	0.001	67.348	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	355	LEU	0	-0.062	-0.020	67.138	0.000	0.000	0.000	0.000	0.000	0.000
286	A	356	ASP	-1	-0.821	-0.921	66.943	-0.013	-0.013	0.000	0.000	0.000	0.000
287	A	357	THR	0	-0.026	-0.004	63.670	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	358	LEU	0	0.010	-0.009	62.478	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	359	SER	0	-0.003	-0.002	62.014	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	360	GLU	-1	-0.839	-0.888	61.661	-0.016	-0.016	0.000	0.000	0.000	0.000
291	A	361	LEU	0	-0.013	0.011	56.766	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	362	PHE	0	0.022	-0.012	56.760	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	363	VAL	0	0.010	0.019	57.099	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	364	PHE	0	-0.032	0.001	52.427	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	365	ILE	0	0.013	-0.001	51.993	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	366	PHE	0	-0.018	-0.029	52.167	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	367	SER	0	-0.018	-0.027	53.099	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	368	GLU	-1	-0.798	-0.876	49.395	-0.027	-0.027	0.000	0.000	0.000	0.000
299	A	369	LEU	0	-0.013	-0.003	47.431	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	370	PRO	0	-0.034	-0.021	46.906	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	371	LYS	1	0.831	0.907	46.544	0.023	0.023	0.000	0.000	0.000	0.000
302	A	372	ARG	1	0.721	0.830	44.415	0.025	0.025	0.000	0.000	0.000	0.000
303	A	373	PHE	0	-0.002	0.006	41.783	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	374	ALA	0	0.045	0.038	42.765	0.000	0.000	0.000	0.000	0.000	0.000
305	A	375	HIS	0	-0.018	-0.009	34.969	0.000	0.000	0.000	0.000	0.000	0.000
306	A	376	GLU	-1	-0.836	-0.923	37.757	-0.042	-0.042	0.000	0.000	0.000	0.000
307	A	377	ILE	0	0.051	0.019	40.394	0.001	0.001	0.000	0.000	0.000	0.000
308	A	378	GLU	-1	-0.806	-0.877	41.391	-0.035	-0.035	0.000	0.000	0.000	0.000
309	A	379	LEU	0	-0.090	-0.047	35.471	0.000	0.000	0.000	0.000	0.000	0.000
310	A	380	VAL	0	0.000	-0.015	39.706	0.000	0.000	0.000	0.000	0.000	0.000
311	A	381	ARG	1	0.872	0.943	42.178	0.030	0.030	0.000	0.000	0.000	0.000
312	A	382	LYS	1	0.815	0.896	38.247	0.041	0.041	0.000	0.000	0.000	0.000
313	A	383	GLN	0	-0.064	-0.024	38.841	0.002	0.002	0.000	0.000	0.000	0.000
314	A	384	TYR	0	0.016	-0.002	42.739	0.002	0.002	0.000	0.000	0.000	0.000
315	A	385	PRO	0	0.023	0.025	46.294	0.000	0.000	0.000	0.000	0.000	0.000
316	A	386	VAL	0	0.030	0.011	48.304	0.001	0.001	0.000	0.000	0.000	0.000
317	A	387	GLU	-1	-0.869	-0.912	50.765	-0.020	-0.020	0.000	0.000	0.000	0.000
318	A	388	GLU	-1	-0.886	-0.951	52.070	-0.023	-0.023	0.000	0.000	0.000	0.000
319	A	389	PHE	0	-0.005	-0.004	53.015	0.001	0.001	0.000	0.000	0.000	0.000
320	A	390	LYS	1	0.873	0.939	54.960	0.020	0.020	0.000	0.000	0.000	0.000
321	A	391	LEU	0	0.030	0.019	55.843	0.001	0.001	0.000	0.000	0.000	0.000
322	A	392	PRO	0	0.050	0.027	59.141	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	393	LYS	1	0.872	0.921	58.445	0.020	0.020	0.000	0.000	0.000	0.000
324	A	394	ASP	-1	-0.940	-0.964	61.623	-0.016	-0.016	0.000	0.000	0.000	0.000
325	A	395	GLY	0	-0.044	-0.018	61.944	0.000	0.000	0.000	0.000	0.000	0.000
326	A	396	LYN	0	0.008	0.028	62.891	0.000	0.000	0.000	0.000	0.000	0.000
327	A	397	MET	0	-0.058	-0.028	63.497	0.000	0.000	0.000	0.000	0.000	0.000
328	A	398	VAL	0	0.001	0.004	65.920	0.001	0.001	0.000	0.000	0.000	0.000
329	A	399	ARG	1	0.858	0.918	67.749	0.012	0.012	0.000	0.000	0.000	0.000
330	A	400	LEU	0	0.007	0.013	70.379	0.000	0.000	0.000	0.000	0.000	0.000
331	A	401	THR	0	-0.022	-0.044	72.828	0.000	0.000	0.000	0.000	0.000	0.000
332	A	402	TYR	0	0.024	-0.029	74.291	0.000	0.000	0.000	0.000	0.000	0.000
333	A	403	LYS	1	0.944	0.976	75.563	0.008	0.008	0.000	0.000	0.000	0.000
334	A	404	GLU	-1	-0.806	-0.863	75.911	-0.010	-0.010	0.000	0.000	0.000	0.000
335	A	405	GLY	0	0.015	0.002	73.824	0.000	0.000	0.000	0.000	0.000	0.000
336	A	406	ILE	0	0.021	0.005	74.452	0.000	0.000	0.000	0.000	0.000	0.000
337	A	407	GLU	-1	-0.983	-0.981	76.951	-0.009	-0.009	0.000	0.000	0.000	0.000
338	A	408	MET	0	-0.053	-0.032	71.194	0.000	0.000	0.000	0.000	0.000	0.000
339	A	409	LEU	0	-0.010	-0.007	71.353	0.000	0.000	0.000	0.000	0.000	0.000
340	A	410	ARG	1	0.779	0.874	75.178	0.008	0.008	0.000	0.000	0.000	0.000
341	A	411	ALA	0	-0.018	0.007	77.715	0.000	0.000	0.000	0.000	0.000	0.000
342	A	412	ALA	0	-0.080	-0.040	73.822	0.000	0.000	0.000	0.000	0.000	0.000
343	A	413	GLY	0	-0.035	-0.024	75.635	0.000	0.000	0.000	0.000	0.000	0.000
344	A	414	LYS	1	0.800	0.906	70.419	0.010	0.010	0.000	0.000	0.000	0.000
345	A	415	GLU	-1	-0.963	-0.979	76.615	-0.007	-0.007	0.000	0.000	0.000	0.000
346	A	416	ILE	0	-0.017	-0.007	74.613	0.000	0.000	0.000	0.000	0.000	0.000
347	A	417	GLY	0	0.041	0.030	78.986	0.000	0.000	0.000	0.000	0.000	0.000
348	A	418	ASP	-1	-0.870	-0.938	80.297	-0.007	-0.007	0.000	0.000	0.000	0.000
349	A	419	PHE	0	-0.046	-0.050	79.924	0.000	0.000	0.000	0.000	0.000	0.000
350	A	420	GLU	-1	-0.848	-0.899	76.313	-0.007	-0.007	0.000	0.000	0.000	0.000
351	A	421	ASP	-1	-0.875	-0.937	72.569	-0.008	-0.008	0.000	0.000	0.000	0.000
352	A	422	LEU	0	-0.016	-0.005	70.954	0.000	0.000	0.000	0.000	0.000	0.000
353	A	423	SER	0	0.063	0.038	69.970	0.000	0.000	0.000	0.000	0.000	0.000
354	A	424	THR	0	0.039	0.002	63.142	0.000	0.000	0.000	0.000	0.000	0.000
355	A	425	GLU	-1	-0.962	-0.967	65.999	-0.010	-0.010	0.000	0.000	0.000	0.000
356	A	426	ASN	0	0.086	0.027	67.345	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	427	GLU	-1	-0.837	-0.903	66.228	-0.010	-0.010	0.000	0.000	0.000	0.000
358	A	428	LYS	1	0.786	0.875	58.611	0.014	0.014	0.000	0.000	0.000	0.000
359	A	429	PHE	0	-0.055	-0.034	65.004	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	430	LEU	0	0.040	0.024	67.704	0.000	0.000	0.000	0.000	0.000	0.000
361	A	431	GLY	0	0.021	-0.001	64.678	0.000	0.000	0.000	0.000	0.000	0.000
362	A	432	LYS	1	0.933	0.972	63.450	0.013	0.013	0.000	0.000	0.000	0.000
363	A	433	LEU	0	0.003	0.000	65.410	0.000	0.000	0.000	0.000	0.000	0.000
364	A	434	VAL	0	-0.021	-0.011	65.942	0.000	0.000	0.000	0.000	0.000	0.000
365	A	435	ARG	1	0.740	0.846	57.377	0.018	0.018	0.000	0.000	0.000	0.000
366	A	436	ASP	-1	-0.949	-0.963	64.380	-0.015	-0.015	0.000	0.000	0.000	0.000
367	A	437	LYS	1	0.870	0.936	66.730	0.011	0.011	0.000	0.000	0.000	0.000
368	A	438	TYR	0	-0.016	-0.032	67.346	0.000	0.000	0.000	0.000	0.000	0.000
369	A	439	ASP	-1	-0.901	-0.929	62.257	-0.019	-0.019	0.000	0.000	0.000	0.000
370	A	440	THR	0	0.005	-0.005	61.538	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	441	ASP	-1	-0.800	-0.890	58.095	-0.018	-0.018	0.000	0.000	0.000	0.000
372	A	442	PHE	0	-0.035	-0.039	59.543	0.000	0.000	0.000	0.000	0.000	0.000
373	A	443	TYR	0	0.021	0.014	61.583	0.000	0.000	0.000	0.000	0.000	0.000
374	A	444	ILE	0	0.016	0.006	65.100	0.000	0.000	0.000	0.000	0.000	0.000
375	A	445	LEU	0	-0.020	0.012	67.497	0.000	0.000	0.000	0.000	0.000	0.000
376	A	446	ASP	-1	-0.774	-0.907	70.407	-0.010	-0.010	0.000	0.000	0.000	0.000
377	A	447	LYS	1	0.793	0.886	72.958	0.008	0.008	0.000	0.000	0.000	0.000
378	A	448	PHE	0	0.055	0.029	70.323	0.000	0.000	0.000	0.000	0.000	0.000
379	A	449	PRO	0	0.003	0.014	75.924	0.000	0.000	0.000	0.000	0.000	0.000
380	A	450	LEU	0	0.008	-0.019	77.778	0.000	0.000	0.000	0.000	0.000	0.000
381	A	451	GLU	-1	-0.874	-0.929	78.719	-0.006	-0.006	0.000	0.000	0.000	0.000
382	A	452	ILE	0	-0.030	0.005	74.023	0.000	0.000	0.000	0.000	0.000	0.000
383	A	453	ARG	1	0.776	0.872	69.607	0.008	0.008	0.000	0.000	0.000	0.000
384	A	454	PRO	0	0.021	0.005	71.255	0.000	0.000	0.000	0.000	0.000	0.000
385	A	455	PHE	0	0.064	0.037	73.993	0.000	0.000	0.000	0.000	0.000	0.000
386	A	456	TYR	0	0.020	0.010	69.767	0.000	0.000	0.000	0.000	0.000	0.000
387	A	457	THR	0	-0.044	-0.041	74.685	0.000	0.000	0.000	0.000	0.000	0.000
388	A	458	MET	0	0.002	0.012	76.028	0.000	0.000	0.000	0.000	0.000	0.000
389	A	459	PRO	0	0.008	-0.011	78.492	0.000	0.000	0.000	0.000	0.000	0.000
390	A	460	ASP	-1	-0.816	-0.887	80.596	-0.008	-0.008	0.000	0.000	0.000	0.000
391	A	461	PRO	0	-0.020	-0.020	81.827	0.000	0.000	0.000	0.000	0.000	0.000
392	A	462	ALA	0	-0.020	-0.005	84.329	0.000	0.000	0.000	0.000	0.000	0.000
393	A	463	ASN	0	-0.032	-0.032	84.440	0.000	0.000	0.000	0.000	0.000	0.000
394	A	464	PRO	0	0.077	0.044	84.050	0.000	0.000	0.000	0.000	0.000	0.000
395	A	465	LYS	1	0.825	0.921	84.314	0.006	0.006	0.000	0.000	0.000	0.000
396	A	466	TYR	0	-0.057	-0.023	79.632	0.000	0.000	0.000	0.000	0.000	0.000
397	A	467	SER	0	0.023	0.013	76.902	0.000	0.000	0.000	0.000	0.000	0.000
398	A	468	ASN	0	0.008	0.009	75.977	0.000	0.000	0.000	0.000	0.000	0.000
399	A	469	SER	0	-0.013	-0.018	72.466	0.000	0.000	0.000	0.000	0.000	0.000
400	A	470	TYR	0	-0.045	-0.047	67.165	0.000	0.000	0.000	0.000	0.000	0.000
401	A	471	ASP	-1	-0.726	-0.799	66.729	-0.009	-0.009	0.000	0.000	0.000	0.000
402	A	472	PHE	0	-0.061	-0.028	62.158	0.000	0.000	0.000	0.000	0.000	0.000
403	A	473	PHE	0	0.020	0.004	62.551	0.000	0.000	0.000	0.000	0.000	0.000
404	A	474	MET	0	-0.021	0.001	54.160	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	475	ARG	1	0.798	0.896	51.987	0.021	0.021	0.000	0.000	0.000	0.000
406	A	476	GLY	0	0.016	-0.006	59.394	0.000	0.000	0.000	0.000	0.000	0.000
407	A	477	GLU	-1	-0.816	-0.869	58.216	-0.012	-0.012	0.000	0.000	0.000	0.000
408	A	478	GLU	-1	-0.829	-0.885	61.115	-0.011	-0.011	0.000	0.000	0.000	0.000
409	A	479	ILE	0	-0.056	-0.042	57.327	0.000	0.000	0.000	0.000	0.000	0.000
410	A	480	LEU	0	-0.015	0.002	59.953	0.000	0.000	0.000	0.000	0.000	0.000
411	A	481	SER	0	0.031	0.023	62.569	0.000	0.000	0.000	0.000	0.000	0.000
412	A	482	GLY	0	-0.007	-0.029	65.727	0.000	0.000	0.000	0.000	0.000	0.000
413	A	483	ALA	0	0.011	-0.006	68.148	0.000	0.000	0.000	0.000	0.000	0.000
414	A	484	GLN	0	0.016	0.014	71.383	0.000	0.000	0.000	0.000	0.000	0.000
415	A	485	ARG	1	0.825	0.916	68.417	0.008	0.008	0.000	0.000	0.000	0.000
416	A	486	ILE	0	-0.041	-0.021	74.434	0.000	0.000	0.000	0.000	0.000	0.000
417	A	487	HIS	0	0.023	0.017	76.697	0.000	0.000	0.000	0.000	0.000	0.000
418	A	488	ASP	-1	-0.835	-0.918	78.057	-0.005	-0.005	0.000	0.000	0.000	0.000
419	A	489	HIS	0	0.063	0.024	81.676	0.000	0.000	0.000	0.000	0.000	0.000
420	A	490	ALA	0	-0.017	-0.012	82.598	0.000	0.000	0.000	0.000	0.000	0.000
421	A	491	LEU	0	0.008	0.000	82.410	0.000	0.000	0.000	0.000	0.000	0.000
422	A	492	LEU	0	0.017	0.013	77.497	0.000	0.000	0.000	0.000	0.000	0.000
423	A	493	GLN	0	0.018	-0.017	81.390	0.000	0.000	0.000	0.000	0.000	0.000
424	A	494	GLU	-1	-0.907	-0.929	83.576	-0.005	-0.005	0.000	0.000	0.000	0.000
425	A	495	ARG	1	0.901	0.930	81.002	0.005	0.005	0.000	0.000	0.000	0.000
426	A	496	MET	0	-0.015	-0.007	78.795	0.000	0.000	0.000	0.000	0.000	0.000
427	A	497	LYS	1	0.954	0.986	81.208	0.003	0.003	0.000	0.000	0.000	0.000
428	A	498	ALA	0	-0.064	-0.014	83.770	0.000	0.000	0.000	0.000	0.000	0.000
429	A	499	HIS	0	-0.033	-0.022	77.817	0.000	0.000	0.000	0.000	0.000	0.000
430	A	500	GLY	0	-0.054	-0.014	80.788	0.000	0.000	0.000	0.000	0.000	0.000
431	A	501	LEU	0	-0.024	-0.009	77.091	0.000	0.000	0.000	0.000	0.000	0.000
432	A	502	SER	0	-0.007	-0.008	80.923	0.000	0.000	0.000	0.000	0.000	0.000
433	A	503	PRO	0	-0.051	-0.038	80.600	0.000	0.000	0.000	0.000	0.000	0.000
434	A	504	GLU	-1	-0.917	-0.964	80.505	-0.003	-0.003	0.000	0.000	0.000	0.000
435	A	505	ASP	-1	-0.918	-0.949	78.092	-0.002	-0.002	0.000	0.000	0.000	0.000
436	A	506	PRO	0	-0.037	-0.047	75.203	0.000	0.000	0.000	0.000	0.000	0.000
437	A	507	GLY	0	-0.037	-0.009	73.148	0.000	0.000	0.000	0.000	0.000	0.000
438	A	508	LEU	0	0.000	-0.019	72.667	0.000	0.000	0.000	0.000	0.000	0.000
439	A	509	LYS	1	0.863	0.950	75.319	0.003	0.003	0.000	0.000	0.000	0.000
440	A	510	ASP	-1	-0.890	-0.956	73.506	-0.003	-0.003	0.000	0.000	0.000	0.000
441	A	511	TYR	0	-0.064	-0.052	71.826	0.000	0.000	0.000	0.000	0.000	0.000
442	A	512	CYS	0	0.005	-0.008	74.437	0.000	0.000	0.000	0.000	0.000	0.000
443	A	513	ASP	-1	-0.837	-0.897	78.080	-0.003	-0.003	0.000	0.000	0.000	0.000
444	A	514	GLY	0	0.019	0.033	75.613	0.000	0.000	0.000	0.000	0.000	0.000
445	A	515	PHE	0	0.002	-0.019	73.721	0.000	0.000	0.000	0.000	0.000	0.000
446	A	516	SER	0	-0.117	-0.054	78.457	0.000	0.000	0.000	0.000	0.000	0.000
447	A	517	TYR	0	-0.077	-0.044	76.642	0.000	0.000	0.000	0.000	0.000	0.000
448	A	518	GLY	0	-0.008	0.015	79.458	0.000	0.000	0.000	0.000	0.000	0.000
449	A	519	CYS	0	-0.006	-0.015	75.421	0.000	0.000	0.000	0.000	0.000	0.000
450	A	520	PRO	0	0.035	0.042	73.994	0.000	0.000	0.000	0.000	0.000	0.000
451	A	521	PRO	0	0.019	0.018	75.561	0.000	0.000	0.000	0.000	0.000	0.000
452	A	522	HIS	0	0.043	0.011	71.033	0.000	0.000	0.000	0.000	0.000	0.000
453	A	523	ALA	0	-0.008	-0.002	70.571	0.000	0.000	0.000	0.000	0.000	0.000
454	A	524	GLY	0	0.060	0.044	66.722	0.000	0.000	0.000	0.000	0.000	0.000
455	A	525	GLY	0	-0.017	-0.005	64.526	0.000	0.000	0.000	0.000	0.000	0.000
456	A	526	GLY	0	0.038	0.034	61.114	0.000	0.000	0.000	0.000	0.000	0.000
457	A	527	ILE	0	-0.012	0.000	55.096	0.000	0.000	0.000	0.000	0.000	0.000
458	A	528	GLY	0	0.023	0.018	56.137	0.000	0.000	0.000	0.000	0.000	0.000
459	A	529	LEU	0	0.005	-0.010	48.672	-0.001	-0.001	0.000	0.000	0.000	0.000
460	A	530	GLU	-1	-0.815	-0.914	49.370	-0.014	-0.014	0.000	0.000	0.000	0.000
461	A	531	ARG	1	0.806	0.890	51.088	0.011	0.011	0.000	0.000	0.000	0.000
462	A	532	VAL	0	0.072	0.040	52.622	0.000	0.000	0.000	0.000	0.000	0.000
463	A	533	VAL	0	-0.009	0.001	46.848	-0.001	-0.001	0.000	0.000	0.000	0.000
464	A	534	MET	0	-0.060	-0.012	49.773	-0.001	-0.001	0.000	0.000	0.000	0.000
465	A	535	PHE	0	0.020	-0.001	51.006	0.000	0.000	0.000	0.000	0.000	0.000
466	A	536	TYR	0	0.015	0.003	48.501	-0.001	-0.001	0.000	0.000	0.000	0.000
467	A	537	LEU	0	-0.031	-0.031	45.125	-0.001	-0.001	0.000	0.000	0.000	0.000
468	A	538	ASP	-1	-0.809	-0.876	48.511	-0.019	-0.019	0.000	0.000	0.000	0.000
469	A	539	LEU	0	-0.027	0.004	45.510	0.000	0.000	0.000	0.000	0.000	0.000
470	A	540	LYS	1	0.814	0.880	49.116	0.019	0.019	0.000	0.000	0.000	0.000
471	A	541	ASN	0	0.004	0.006	49.735	0.001	0.001	0.000	0.000	0.000	0.000
472	A	542	ILE	0	0.098	0.044	49.737	-0.001	-0.001	0.000	0.000	0.000	0.000
473	A	543	ARG	1	0.779	0.856	48.108	0.009	0.009	0.000	0.000	0.000	0.000
474	A	544	ARG	1	0.797	0.879	44.857	0.018	0.018	0.000	0.000	0.000	0.000
475	A	545	ALA	0	0.014	0.021	44.928	-0.002	-0.002	0.000	0.000	0.000	0.000
476	A	546	SER	0	0.064	0.033	46.508	0.000	0.000	0.000	0.000	0.000	0.000
477	A	547	LEU	0	0.015	0.022	40.560	0.000	0.000	0.000	0.000	0.000	0.000
478	A	548	PHE	0	-0.032	-0.032	39.441	0.000	0.000	0.000	0.000	0.000	0.000
479	A	549	PRO	0	0.034	0.019	45.125	0.001	0.001	0.000	0.000	0.000	0.000
480	A	550	ARG	1	0.873	0.958	46.200	0.007	0.007	0.000	0.000	0.000	0.000
481	A	551	ASP	-1	-0.753	-0.865	51.441	-0.007	-0.007	0.000	0.000	0.000	0.000
482	A	552	PRO	0	0.046	0.025	54.372	0.001	0.001	0.000	0.000	0.000	0.000
483	A	553	LYS	1	0.882	0.956	54.349	0.004	0.004	0.000	0.000	0.000	0.000
484	A	554	ARG	1	0.767	0.861	46.109	0.006	0.006	0.000	0.000	0.000	0.000
485	A	555	LEU	0	0.073	0.023	50.311	0.000	0.000	0.000	0.000	0.000	0.000
486	A	556	ARG	1	0.898	0.947	44.783	-0.003	-0.003	0.000	0.000	0.000	0.000
487	A	557	PRO	0	0.066	0.055	41.717	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:71:ALA)