FMO DATABASE

FMODB ID: YZ1V2

Calculation Name: 1YBE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1YBE

Chain ID: A

ChEMBL ID:

UniProt ID: Q8UIS9

Base Structure: X-ray

Registration Date: 2023-06-22

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	426
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8219608.276465
FMO2-HF: Nuclear repulsion	8048198.598937
FMO2-HF: Total energy	-171409.677529
FMO2-MP2: Total energy	-171911.118023

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:8:MET)

Summations of interaction energy for fragment #1(A:8:MET)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-25.75	-25.418	16.768	-7.362	-9.736	0.031

Interaction energy analysis for fragmet #1(A:8:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.034 / q_NPA : 0.014

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	10	LYS	1	0.819	0.914	2.495	-7.415	-4.339	0.724	-1.372	-2.427	0.008
4	A	11	THR	0	0.001	-0.012	2.661	-3.121	-0.592	0.497	-1.328	-1.698	-0.014
5	A	12	ASP	-1	-0.827	-0.891	4.332	-2.098	-1.877	-0.001	-0.033	-0.188	0.000
6	A	13	ILE	0	-0.012	-0.010	6.905	0.324	0.324	0.000	0.000	0.000	0.000
7	A	14	ALA	0	0.019	0.014	7.971	0.041	0.041	0.000	0.000	0.000	0.000
8	A	15	THR	0	-0.063	-0.038	7.700	0.039	0.039	0.000	0.000	0.000	0.000
9	A	16	ARG	1	0.756	0.864	9.632	0.856	0.856	0.000	0.000	0.000	0.000
10	A	17	VAL	0	0.029	0.018	12.876	0.096	0.096	0.000	0.000	0.000	0.000
11	A	18	HIS	0	-0.055	-0.020	13.415	-0.041	-0.041	0.000	0.000	0.000	0.000
12	A	19	ASN	0	-0.078	-0.053	13.537	-0.044	-0.044	0.000	0.000	0.000	0.000
13	A	20	HIS	0	0.005	0.010	16.648	0.081	0.081	0.000	0.000	0.000	0.000
14	A	21	THR	0	0.010	0.004	19.415	0.039	0.039	0.000	0.000	0.000	0.000
15	A	22	TRP	0	0.017	0.012	14.554	-0.036	-0.036	0.000	0.000	0.000	0.000
16	A	23	LYS	1	0.972	0.991	16.870	0.440	0.440	0.000	0.000	0.000	0.000
17	A	24	LEU	0	0.055	0.040	19.039	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	25	ASP	-1	-0.868	-0.926	13.188	-0.387	-0.387	0.000	0.000	0.000	0.000
19	A	26	PRO	0	-0.010	0.009	16.316	0.063	0.063	0.000	0.000	0.000	0.000
20	A	27	ILE	0	-0.035	-0.017	15.047	-0.021	-0.021	0.000	0.000	0.000	0.000
21	A	28	VAL	0	-0.015	-0.010	15.316	0.035	0.035	0.000	0.000	0.000	0.000
22	A	29	ARG	1	0.875	0.955	11.975	0.027	0.027	0.000	0.000	0.000	0.000
23	A	30	SER	0	0.036	-0.020	16.578	-0.021	-0.021	0.000	0.000	0.000	0.000
24	A	31	LEU	0	0.050	0.021	19.668	0.034	0.034	0.000	0.000	0.000	0.000
25	A	32	ILE	0	0.001	0.002	19.899	0.022	0.022	0.000	0.000	0.000	0.000
26	A	33	ASP	-1	-0.786	-0.842	15.996	0.226	0.226	0.000	0.000	0.000	0.000
27	A	34	THR	0	0.009	-0.021	18.546	0.036	0.036	0.000	0.000	0.000	0.000
28	A	35	ASP	-1	-0.803	-0.880	20.480	0.311	0.311	0.000	0.000	0.000	0.000
29	A	36	PHE	0	0.025	-0.009	22.364	-0.030	-0.030	0.000	0.000	0.000	0.000
30	A	37	TYR	0	0.000	-0.006	24.530	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	38	LYS	1	0.745	0.864	25.784	-0.143	-0.143	0.000	0.000	0.000	0.000
32	A	39	LEU	0	0.006	0.008	24.683	-0.014	-0.014	0.000	0.000	0.000	0.000
33	A	40	LEU	0	-0.013	0.016	28.424	-0.011	-0.011	0.000	0.000	0.000	0.000
34	A	41	MET	0	0.004	0.018	30.393	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	42	LEU	0	-0.006	0.027	30.070	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	43	GLN	0	0.038	0.007	32.650	-0.015	-0.015	0.000	0.000	0.000	0.000
37	A	44	MET	0	-0.004	-0.006	34.518	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	45	ILE	0	-0.035	-0.016	34.174	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	46	TRP	0	-0.002	-0.004	36.185	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	47	LYS	1	0.828	0.898	38.006	-0.011	-0.011	0.000	0.000	0.000	0.000
41	A	48	LEU	0	-0.108	-0.063	40.420	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	49	TYR	0	-0.081	-0.060	40.502	0.002	0.002	0.000	0.000	0.000	0.000
43	A	50	PRO	0	0.048	0.022	40.562	0.003	0.003	0.000	0.000	0.000	0.000
44	A	51	GLU	-1	-0.895	-0.950	41.636	0.016	0.016	0.000	0.000	0.000	0.000
45	A	52	VAL	0	-0.063	-0.011	40.988	0.001	0.001	0.000	0.000	0.000	0.000
46	A	53	ASP	-1	-0.827	-0.878	40.537	0.034	0.034	0.000	0.000	0.000	0.000
47	A	54	ALA	0	0.018	-0.005	37.174	0.004	0.004	0.000	0.000	0.000	0.000
48	A	55	THR	0	-0.045	0.001	36.719	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	56	PHE	0	-0.052	-0.016	31.291	0.009	0.009	0.000	0.000	0.000	0.000
50	A	57	SER	0	0.059	0.006	33.296	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	58	LEU	0	-0.055	-0.019	26.607	0.015	0.015	0.000	0.000	0.000	0.000
52	A	59	ILE	0	-0.007	-0.020	30.105	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	60	ASN	0	0.007	-0.006	28.961	0.033	0.033	0.000	0.000	0.000	0.000
54	A	61	ARG	1	0.956	0.969	30.196	-0.194	-0.194	0.000	0.000	0.000	0.000
55	A	62	THR	0	-0.051	-0.012	28.639	0.001	0.001	0.000	0.000	0.000	0.000
56	A	63	LYS	1	1.013	1.001	31.011	-0.164	-0.164	0.000	0.000	0.000	0.000
57	A	64	THR	0	-0.089	-0.036	31.352	-0.012	-0.012	0.000	0.000	0.000	0.000
58	A	65	VAL	0	0.002	-0.012	28.336	0.014	0.014	0.000	0.000	0.000	0.000
59	A	66	ARG	1	0.861	0.920	30.141	-0.153	-0.153	0.000	0.000	0.000	0.000
60	A	67	LEU	0	-0.007	0.016	24.674	0.019	0.019	0.000	0.000	0.000	0.000
61	A	68	ALA	0	-0.040	-0.027	27.281	0.001	0.001	0.000	0.000	0.000	0.000
62	A	69	GLU	-1	-0.830	-0.918	28.972	0.150	0.150	0.000	0.000	0.000	0.000
63	A	70	GLU	-1	-0.830	-0.880	23.768	0.364	0.364	0.000	0.000	0.000	0.000
64	A	71	ILE	0	-0.015	0.002	21.860	0.018	0.018	0.000	0.000	0.000	0.000
65	A	72	ASP	-1	-0.809	-0.885	24.626	0.060	0.060	0.000	0.000	0.000	0.000
66	A	73	GLU	-1	-0.845	-0.926	26.142	0.069	0.069	0.000	0.000	0.000	0.000
67	A	74	MET	0	0.017	-0.006	28.054	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	75	GLU	-1	-0.830	-0.900	21.840	0.098	0.098	0.000	0.000	0.000	0.000
69	A	76	LEU	0	-0.041	-0.024	23.517	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	77	ARG	1	0.874	0.922	25.109	-0.054	-0.054	0.000	0.000	0.000	0.000
71	A	78	GLU	-1	-0.896	-0.936	23.548	-0.052	-0.052	0.000	0.000	0.000	0.000
72	A	79	GLN	0	-0.019	-0.008	18.248	-0.017	-0.017	0.000	0.000	0.000	0.000
73	A	80	LEU	0	-0.035	-0.015	22.383	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	81	ASP	-1	-0.803	-0.896	25.173	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	82	HIS	0	-0.017	0.000	19.771	-0.020	-0.020	0.000	0.000	0.000	0.000
76	A	83	ALA	0	0.000	0.007	22.573	-0.013	-0.013	0.000	0.000	0.000	0.000
77	A	84	ARG	1	0.889	0.945	23.692	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	85	THR	0	-0.114	-0.066	24.649	-0.013	-0.013	0.000	0.000	0.000	0.000
79	A	86	LEU	0	-0.066	-0.014	20.830	-0.017	-0.017	0.000	0.000	0.000	0.000
80	A	87	ARG	1	0.884	0.940	24.719	0.086	0.086	0.000	0.000	0.000	0.000
81	A	88	LEU	0	-0.006	0.009	24.703	-0.014	-0.014	0.000	0.000	0.000	0.000
82	A	89	SER	0	-0.030	-0.035	22.545	-0.019	-0.019	0.000	0.000	0.000	0.000
83	A	90	LYS	1	0.981	0.972	24.761	0.179	0.179	0.000	0.000	0.000	0.000
84	A	91	LYS	1	0.954	0.954	20.289	0.319	0.319	0.000	0.000	0.000	0.000
85	A	92	GLU	-1	-0.696	-0.789	20.363	-0.116	-0.116	0.000	0.000	0.000	0.000
86	A	93	ASN	0	-0.040	-0.006	23.957	0.016	0.016	0.000	0.000	0.000	0.000
87	A	94	ILE	0	0.002	-0.019	26.752	0.007	0.007	0.000	0.000	0.000	0.000
88	A	95	TRP	0	0.053	0.027	21.228	0.013	0.013	0.000	0.000	0.000	0.000
89	A	96	LEU	0	-0.009	-0.006	25.101	0.013	0.013	0.000	0.000	0.000	0.000
90	A	97	ALA	0	-0.018	-0.014	27.088	0.010	0.010	0.000	0.000	0.000	0.000
91	A	98	GLY	0	-0.051	-0.023	28.670	0.006	0.006	0.000	0.000	0.000	0.000
92	A	99	ASN	0	0.004	0.019	24.001	-0.015	-0.015	0.000	0.000	0.000	0.000
93	A	100	THR	0	-0.064	-0.021	26.501	0.006	0.006	0.000	0.000	0.000	0.000
94	A	101	PHE	0	0.039	0.016	24.345	0.007	0.007	0.000	0.000	0.000	0.000
95	A	102	TYR	0	0.042	0.019	26.244	0.015	0.015	0.000	0.000	0.000	0.000
96	A	103	GLY	0	0.005	0.002	28.593	0.000	0.000	0.000	0.000	0.000	0.000
97	A	104	ARG	1	0.887	0.944	30.351	-0.030	-0.030	0.000	0.000	0.000	0.000
98	A	105	SER	0	0.067	0.012	31.002	0.000	0.000	0.000	0.000	0.000	0.000
99	A	106	GLN	0	0.000	-0.004	32.470	0.008	0.008	0.000	0.000	0.000	0.000
100	A	107	ILE	0	-0.002	0.023	29.109	0.004	0.004	0.000	0.000	0.000	0.000
101	A	108	PHE	0	-0.019	0.004	27.666	0.007	0.007	0.000	0.000	0.000	0.000
102	A	109	GLU	-1	-0.776	-0.871	33.153	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	110	PRO	0	0.018	0.001	35.444	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	111	GLU	-1	-0.926	-0.965	36.336	-0.017	-0.017	0.000	0.000	0.000	0.000
105	A	112	PHE	0	0.056	0.030	31.119	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	113	LEU	0	0.015	-0.003	30.027	0.000	0.000	0.000	0.000	0.000	0.000
107	A	114	SER	0	-0.019	-0.008	32.610	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	115	TRP	0	-0.026	-0.007	32.586	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	116	LEU	0	0.024	0.004	28.091	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	117	SER	0	-0.062	-0.031	30.329	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	118	SER	0	-0.071	-0.040	31.159	-0.011	-0.011	0.000	0.000	0.000	0.000
112	A	119	TYR	0	-0.046	-0.009	28.753	0.002	0.002	0.000	0.000	0.000	0.000
113	A	120	GLN	0	-0.011	-0.026	29.173	-0.017	-0.017	0.000	0.000	0.000	0.000
114	A	121	LEU	0	-0.014	0.013	25.029	0.007	0.007	0.000	0.000	0.000	0.000
115	A	122	PRO	0	0.044	0.038	29.477	-0.010	-0.010	0.000	0.000	0.000	0.000
116	A	123	GLU	-1	-0.949	-0.974	31.626	0.013	0.013	0.000	0.000	0.000	0.000
117	A	124	TYR	0	-0.086	-0.072	29.389	0.014	0.014	0.000	0.000	0.000	0.000
118	A	125	GLU	-1	-0.838	-0.881	33.119	0.063	0.063	0.000	0.000	0.000	0.000
119	A	126	LEU	0	-0.001	-0.019	29.389	0.011	0.011	0.000	0.000	0.000	0.000
120	A	127	PHE	0	0.006	0.012	33.323	-0.010	-0.010	0.000	0.000	0.000	0.000
121	A	128	LYS	1	0.883	0.955	31.140	-0.099	-0.099	0.000	0.000	0.000	0.000
122	A	129	ARG	1	0.839	0.895	34.755	-0.103	-0.103	0.000	0.000	0.000	0.000
123	A	130	ASP	-1	-0.823	-0.884	36.185	0.116	0.116	0.000	0.000	0.000	0.000
124	A	131	GLY	0	0.027	0.002	33.179	0.010	0.010	0.000	0.000	0.000	0.000
125	A	132	GLN	0	0.091	0.058	30.927	0.026	0.026	0.000	0.000	0.000	0.000
126	A	133	TYR	0	0.007	-0.024	27.563	-0.016	-0.016	0.000	0.000	0.000	0.000
127	A	134	GLU	-1	-0.914	-0.951	31.555	0.108	0.108	0.000	0.000	0.000	0.000
128	A	135	LEU	0	0.008	-0.008	27.592	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	136	ASN	0	-0.018	-0.002	31.858	0.016	0.016	0.000	0.000	0.000	0.000
130	A	137	PHE	0	0.029	0.000	28.028	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	138	HIS	1	0.829	0.890	33.879	-0.060	-0.060	0.000	0.000	0.000	0.000
132	A	139	GLY	0	0.083	0.035	36.880	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	140	ARG	1	0.873	0.920	38.426	-0.021	-0.021	0.000	0.000	0.000	0.000
134	A	141	TRP	0	-0.029	-0.037	34.951	0.000	0.000	0.000	0.000	0.000	0.000
135	A	142	MET	0	-0.021	-0.012	34.935	0.006	0.006	0.000	0.000	0.000	0.000
136	A	143	ASP	-1	-0.860	-0.949	33.760	0.015	0.015	0.000	0.000	0.000	0.000
137	A	144	THR	0	-0.023	-0.014	32.450	0.001	0.001	0.000	0.000	0.000	0.000
138	A	145	THR	0	-0.015	-0.031	30.970	0.013	0.013	0.000	0.000	0.000	0.000
139	A	146	LEU	0	-0.001	-0.005	26.703	0.017	0.017	0.000	0.000	0.000	0.000
140	A	147	TRP	0	-0.016	-0.018	24.958	0.012	0.012	0.000	0.000	0.000	0.000
141	A	148	GLU	-1	-0.846	-0.925	26.146	0.202	0.202	0.000	0.000	0.000	0.000
142	A	149	ILE	0	-0.021	-0.015	20.690	0.022	0.022	0.000	0.000	0.000	0.000
143	A	150	PRO	0	0.062	0.031	21.032	0.034	0.034	0.000	0.000	0.000	0.000
144	A	151	ALA	0	0.043	0.029	21.522	0.012	0.012	0.000	0.000	0.000	0.000
145	A	152	LEU	0	-0.033	-0.014	22.549	0.016	0.016	0.000	0.000	0.000	0.000
146	A	153	SER	0	-0.019	-0.006	17.540	0.054	0.054	0.000	0.000	0.000	0.000
147	A	154	ILE	0	-0.013	-0.007	18.175	0.036	0.036	0.000	0.000	0.000	0.000
148	A	155	ILE	0	0.016	0.006	19.820	0.010	0.010	0.000	0.000	0.000	0.000
149	A	156	ASN	0	-0.049	-0.035	17.668	0.059	0.059	0.000	0.000	0.000	0.000
150	A	157	GLU	-1	-0.783	-0.898	12.725	0.365	0.365	0.000	0.000	0.000	0.000
151	A	158	LEU	0	0.005	0.011	16.025	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	159	ARG	1	0.772	0.843	18.690	-0.462	-0.462	0.000	0.000	0.000	0.000
153	A	160	SER	0	-0.052	-0.036	13.994	-0.025	-0.025	0.000	0.000	0.000	0.000
154	A	161	ARG	1	0.798	0.871	13.045	-0.048	-0.048	0.000	0.000	0.000	0.000
155	A	162	SER	0	0.002	-0.002	15.646	-0.015	-0.015	0.000	0.000	0.000	0.000
156	A	163	ALA	0	-0.065	-0.026	17.580	-0.011	-0.011	0.000	0.000	0.000	0.000
157	A	164	MET	0	-0.080	-0.059	11.494	0.095	0.095	0.000	0.000	0.000	0.000
158	A	165	ARG	1	0.863	0.948	14.650	-0.177	-0.177	0.000	0.000	0.000	0.000
159	A	166	SER	0	-0.013	-0.001	16.308	-0.033	-0.033	0.000	0.000	0.000	0.000
160	A	167	LEU	0	-0.044	-0.015	13.473	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	168	GLY	0	0.098	0.064	13.265	-0.076	-0.076	0.000	0.000	0.000	0.000
162	A	169	TYR	0	0.056	0.012	5.672	0.473	0.473	0.000	0.000	0.000	0.000
163	A	170	PHE	0	0.027	0.011	8.688	0.317	0.317	0.000	0.000	0.000	0.000
164	A	171	THR	0	-0.011	-0.018	10.594	0.210	0.210	0.000	0.000	0.000	0.000
165	A	172	LEU	0	0.032	0.015	7.975	0.232	0.232	0.000	0.000	0.000	0.000
166	A	173	ASP	-1	-0.798	-0.895	5.930	4.734	4.734	0.000	0.000	0.000	0.000
167	A	174	VAL	0	-0.024	-0.001	7.701	0.410	0.410	0.000	0.000	0.000	0.000
168	A	175	LEU	0	-0.021	-0.006	10.682	0.029	0.029	0.000	0.000	0.000	0.000
169	A	176	TYR	0	-0.011	-0.046	5.727	0.029	0.029	0.000	0.000	0.000	0.000
170	A	177	ALA	0	-0.016	0.009	7.593	0.410	0.410	0.000	0.000	0.000	0.000
171	A	178	ARG	1	0.903	0.948	8.330	-1.438	-1.438	0.000	0.000	0.000	0.000
172	A	179	ALA	0	0.026	0.008	9.702	-0.245	-0.245	0.000	0.000	0.000	0.000
173	A	180	LYS	1	0.853	0.926	2.311	-19.764	-26.646	14.340	-3.891	-3.566	0.046
174	A	181	ALA	0	-0.009	0.005	9.146	-0.372	-0.372	0.000	0.000	0.000	0.000
175	A	182	LYS	1	0.890	0.934	12.280	-1.156	-1.156	0.000	0.000	0.000	0.000
176	A	183	MET	0	-0.085	-0.040	9.861	-0.245	-0.245	0.000	0.000	0.000	0.000
177	A	184	TRP	0	-0.013	-0.040	9.558	-0.125	-0.125	0.000	0.000	0.000	0.000
178	A	185	GLU	-1	-0.929	-0.957	12.567	0.806	0.806	0.000	0.000	0.000	0.000
179	A	186	LYS	1	0.777	0.869	16.041	-1.059	-1.059	0.000	0.000	0.000	0.000
180	A	187	VAL	0	0.003	0.006	12.653	-0.085	-0.085	0.000	0.000	0.000	0.000
181	A	188	GLU	-1	-0.796	-0.876	15.438	0.389	0.389	0.000	0.000	0.000	0.000
182	A	189	ARG	1	0.809	0.886	17.864	-0.504	-0.504	0.000	0.000	0.000	0.000
183	A	190	LEU	0	0.003	-0.002	18.064	-0.049	-0.049	0.000	0.000	0.000	0.000
184	A	191	ARG	1	0.827	0.901	14.271	-0.406	-0.406	0.000	0.000	0.000	0.000
185	A	192	GLU	-1	-0.972	-0.976	20.002	0.283	0.283	0.000	0.000	0.000	0.000
186	A	193	LEU	0	-0.081	-0.032	23.147	-0.029	-0.029	0.000	0.000	0.000	0.000
187	A	194	PRO	0	0.052	0.020	23.658	0.004	0.004	0.000	0.000	0.000	0.000
188	A	195	GLY	0	-0.016	-0.003	24.569	-0.006	-0.006	0.000	0.000	0.000	0.000
189	A	196	LEU	0	0.007	0.009	21.361	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	197	ARG	1	0.846	0.927	22.948	-0.176	-0.176	0.000	0.000	0.000	0.000
191	A	198	ILE	0	-0.030	-0.013	18.670	0.010	0.010	0.000	0.000	0.000	0.000
192	A	199	SER	0	0.027	0.027	18.960	-0.018	-0.018	0.000	0.000	0.000	0.000
193	A	200	ASP	-1	-0.783	-0.882	15.389	0.679	0.679	0.000	0.000	0.000	0.000
194	A	201	PHE	0	-0.004	-0.004	17.738	-0.066	-0.066	0.000	0.000	0.000	0.000
195	A	202	GLY	0	-0.064	-0.041	16.782	-0.021	-0.021	0.000	0.000	0.000	0.000
196	A	203	THR	0	0.057	0.005	16.492	0.079	0.079	0.000	0.000	0.000	0.000
197	A	204	ARG	1	0.866	0.936	17.554	-0.264	-0.264	0.000	0.000	0.000	0.000
198	A	205	ARG	1	0.946	0.971	19.070	-0.421	-0.421	0.000	0.000	0.000	0.000
199	A	206	ARG	1	0.783	0.901	13.355	-0.330	-0.330	0.000	0.000	0.000	0.000
200	A	207	HIS	0	-0.004	0.018	10.505	0.031	0.031	0.000	0.000	0.000	0.000
201	A	208	SER	0	0.044	-0.005	9.441	0.014	0.014	0.000	0.000	0.000	0.000
202	A	209	PHE	0	0.025	0.017	9.843	0.233	0.233	0.000	0.000	0.000	0.000
203	A	210	LEU	0	0.003	-0.009	5.363	0.139	0.139	0.000	0.000	0.000	0.000
204	A	211	TRP	0	0.009	0.003	6.419	1.244	1.244	0.000	0.000	0.000	0.000
205	A	212	GLN	0	0.033	0.005	7.792	0.252	0.252	0.000	0.000	0.000	0.000
206	A	213	ARG	1	0.989	0.996	6.226	0.534	0.534	0.000	0.000	0.000	0.000
207	A	214	TRP	0	0.004	-0.008	3.102	0.134	1.503	1.209	-0.736	-1.842	-0.009
208	A	215	CYS	0	-0.015	-0.012	6.039	-0.488	-0.469	-0.001	-0.002	-0.015	0.000
209	A	216	VAL	0	0.023	0.008	9.336	-0.248	-0.248	0.000	0.000	0.000	0.000
210	A	217	GLU	-1	-0.870	-0.915	5.981	-0.411	-0.411	0.000	0.000	0.000	0.000
211	A	218	ALA	0	-0.028	-0.029	7.507	-0.268	-0.268	0.000	0.000	0.000	0.000
212	A	219	LEU	0	0.024	0.009	8.819	-0.164	-0.164	0.000	0.000	0.000	0.000
213	A	220	LYS	1	0.810	0.903	9.869	0.035	0.035	0.000	0.000	0.000	0.000
214	A	221	GLU	-1	-0.937	-0.962	8.841	-0.286	-0.286	0.000	0.000	0.000	0.000
215	A	222	GLY	0	-0.012	-0.006	11.486	-0.038	-0.038	0.000	0.000	0.000	0.000
216	A	223	ILE	0	-0.041	-0.027	13.301	-0.020	-0.020	0.000	0.000	0.000	0.000
217	A	224	GLY	0	0.035	0.029	15.582	-0.034	-0.034	0.000	0.000	0.000	0.000
218	A	225	PRO	0	0.001	-0.010	17.201	0.019	0.019	0.000	0.000	0.000	0.000
219	A	226	ALA	0	-0.016	0.005	19.727	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	227	PHE	0	-0.021	-0.018	14.708	0.044	0.044	0.000	0.000	0.000	0.000
221	A	228	THR	0	-0.014	-0.020	18.497	-0.027	-0.027	0.000	0.000	0.000	0.000
222	A	229	GLY	0	0.082	0.056	17.865	-0.036	-0.036	0.000	0.000	0.000	0.000
223	A	230	THR	0	-0.041	-0.044	15.543	0.054	0.054	0.000	0.000	0.000	0.000
224	A	231	SER	0	0.015	0.004	18.122	-0.039	-0.039	0.000	0.000	0.000	0.000
225	A	232	ASN	0	-0.045	-0.025	16.328	-0.080	-0.080	0.000	0.000	0.000	0.000
226	A	233	VAL	0	0.029	0.004	17.952	-0.016	-0.016	0.000	0.000	0.000	0.000
227	A	234	LEU	0	0.001	0.016	15.026	-0.025	-0.025	0.000	0.000	0.000	0.000
228	A	235	LEU	0	0.004	-0.010	11.479	-0.022	-0.022	0.000	0.000	0.000	0.000
229	A	236	ALA	0	-0.023	0.011	14.870	-0.034	-0.034	0.000	0.000	0.000	0.000
230	A	237	MET	0	-0.027	-0.014	17.467	-0.037	-0.037	0.000	0.000	0.000	0.000
231	A	238	ASP	-1	-0.967	-0.993	12.961	-0.278	-0.278	0.000	0.000	0.000	0.000
232	A	239	SER	0	-0.128	-0.079	11.873	-0.050	-0.050	0.000	0.000	0.000	0.000
233	A	240	ASP	-1	-0.938	-0.948	13.811	-0.202	-0.202	0.000	0.000	0.000	0.000
234	A	241	LEU	0	-0.068	-0.020	13.627	0.044	0.044	0.000	0.000	0.000	0.000
235	A	242	GLU	-1	-0.907	-0.959	17.934	0.016	0.016	0.000	0.000	0.000	0.000
236	A	243	ALA	0	-0.002	-0.005	20.441	0.038	0.038	0.000	0.000	0.000	0.000
237	A	244	VAL	0	-0.043	-0.026	21.124	-0.010	-0.010	0.000	0.000	0.000	0.000
238	A	245	GLY	0	0.013	-0.016	23.580	0.019	0.019	0.000	0.000	0.000	0.000
239	A	246	THR	0	-0.010	-0.004	26.197	-0.013	-0.013	0.000	0.000	0.000	0.000
240	A	247	ASN	0	-0.013	-0.011	29.933	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	248	ALA	0	0.011	-0.006	29.714	0.014	0.014	0.000	0.000	0.000	0.000
242	A	249	HIS	0	-0.011	-0.044	31.704	-0.007	-0.007	0.000	0.000	0.000	0.000
243	A	250	GLU	-1	-0.717	-0.813	31.699	0.102	0.102	0.000	0.000	0.000	0.000
244	A	251	LEU	0	0.038	0.009	34.699	-0.007	-0.007	0.000	0.000	0.000	0.000
245	A	252	PRO	0	0.016	0.003	36.631	-0.006	-0.006	0.000	0.000	0.000	0.000
246	A	253	MET	0	-0.056	-0.021	36.099	0.001	0.001	0.000	0.000	0.000	0.000
247	A	254	VAL	0	0.019	0.021	37.844	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	255	VAL	0	0.012	-0.005	40.446	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	256	ALA	0	-0.007	0.004	42.639	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	257	ALA	0	-0.013	-0.004	43.096	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	258	LEU	0	-0.042	-0.017	43.268	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	259	ALA	0	-0.039	0.007	46.494	-0.005	-0.005	0.000	0.000	0.000	0.000
253	A	260	GLN	0	-0.031	-0.015	49.173	0.000	0.000	0.000	0.000	0.000	0.000
254	A	261	THR	0	-0.042	-0.038	52.564	0.000	0.000	0.000	0.000	0.000	0.000
255	A	262	ASN	0	0.030	-0.006	52.832	0.003	0.003	0.000	0.000	0.000	0.000
256	A	263	GLU	-1	-0.935	-0.958	53.071	0.045	0.045	0.000	0.000	0.000	0.000
257	A	264	GLU	-1	-0.802	-0.893	50.520	0.047	0.047	0.000	0.000	0.000	0.000
258	A	265	LEU	0	-0.027	-0.005	46.994	0.003	0.003	0.000	0.000	0.000	0.000
259	A	266	ALA	0	-0.014	-0.012	48.138	0.004	0.004	0.000	0.000	0.000	0.000
260	A	267	ALA	0	0.002	0.001	48.771	0.003	0.003	0.000	0.000	0.000	0.000
261	A	268	ALA	0	0.025	0.017	44.863	0.001	0.001	0.000	0.000	0.000	0.000
262	A	269	PRO	0	-0.012	0.000	42.786	0.002	0.002	0.000	0.000	0.000	0.000
263	A	270	TYR	0	0.001	-0.030	42.602	0.001	0.001	0.000	0.000	0.000	0.000
264	A	271	GLN	0	-0.011	-0.010	44.683	-0.004	-0.004	0.000	0.000	0.000	0.000
265	A	272	VAL	0	0.027	0.009	39.688	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	273	LEU	0	-0.021	0.001	39.433	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	274	LYS	1	0.892	0.943	41.369	-0.052	-0.052	0.000	0.000	0.000	0.000
268	A	275	ASP	-1	-0.786	-0.870	41.483	0.043	0.043	0.000	0.000	0.000	0.000
269	A	276	TRP	0	-0.005	-0.015	31.955	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	277	ASN	0	-0.022	-0.027	38.541	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	278	ARG	1	0.832	0.920	40.719	-0.038	-0.038	0.000	0.000	0.000	0.000
272	A	279	LEU	0	-0.030	0.004	37.046	-0.005	-0.005	0.000	0.000	0.000	0.000
273	A	280	TYR	0	-0.037	-0.021	33.898	-0.006	-0.006	0.000	0.000	0.000	0.000
274	A	281	GLY	0	0.092	0.031	36.260	0.000	0.000	0.000	0.000	0.000	0.000
275	A	282	GLY	0	-0.032	-0.020	35.355	0.002	0.002	0.000	0.000	0.000	0.000
276	A	283	ASN	0	0.037	0.003	30.489	0.003	0.003	0.000	0.000	0.000	0.000
277	A	284	LEU	0	0.017	0.022	30.069	0.011	0.011	0.000	0.000	0.000	0.000
278	A	285	LEU	0	-0.072	0.001	33.063	0.005	0.005	0.000	0.000	0.000	0.000
279	A	286	ILE	0	-0.034	-0.024	31.525	0.003	0.003	0.000	0.000	0.000	0.000
280	A	287	VAL	0	0.017	0.005	34.824	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	288	LEU	0	-0.037	-0.008	32.395	0.010	0.010	0.000	0.000	0.000	0.000
282	A	289	PRO	0	-0.010	-0.016	35.643	-0.005	-0.005	0.000	0.000	0.000	0.000
283	A	290	ASP	-1	-0.690	-0.795	35.563	0.161	0.161	0.000	0.000	0.000	0.000
284	A	291	ALA	0	-0.079	-0.033	38.047	0.001	0.001	0.000	0.000	0.000	0.000
285	A	292	PHE	0	0.004	-0.011	38.892	0.001	0.001	0.000	0.000	0.000	0.000
286	A	293	GLY	0	0.100	0.067	41.200	-0.005	-0.005	0.000	0.000	0.000	0.000
287	A	294	THR	0	-0.012	-0.052	39.249	-0.008	-0.008	0.000	0.000	0.000	0.000
288	A	295	ALA	0	-0.071	-0.027	41.910	-0.005	-0.005	0.000	0.000	0.000	0.000
289	A	296	ALA	0	-0.009	0.001	45.337	-0.006	-0.006	0.000	0.000	0.000	0.000
290	A	297	PHE	0	0.014	0.008	41.786	-0.005	-0.005	0.000	0.000	0.000	0.000
291	A	298	LEU	0	-0.006	-0.011	42.234	-0.005	-0.005	0.000	0.000	0.000	0.000
292	A	299	ARG	1	0.880	0.954	45.806	-0.086	-0.086	0.000	0.000	0.000	0.000
293	A	300	ASN	0	-0.023	-0.014	48.526	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	301	ALA	0	-0.001	0.022	45.860	-0.003	-0.003	0.000	0.000	0.000	0.000
295	A	302	PRO	0	-0.014	-0.002	47.067	-0.003	-0.003	0.000	0.000	0.000	0.000
296	A	303	GLU	-1	-0.771	-0.882	47.806	0.054	0.054	0.000	0.000	0.000	0.000
297	A	304	TRP	0	0.004	0.005	43.781	0.003	0.003	0.000	0.000	0.000	0.000
298	A	305	VAL	0	-0.022	-0.010	42.372	0.001	0.001	0.000	0.000	0.000	0.000
299	A	306	ALA	0	-0.010	-0.002	42.700	0.005	0.005	0.000	0.000	0.000	0.000
300	A	307	ASP	-1	-0.844	-0.903	43.310	0.057	0.057	0.000	0.000	0.000	0.000
301	A	308	TRP	0	-0.040	-0.004	37.431	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	309	THR	0	-0.022	-0.019	34.468	0.000	0.000	0.000	0.000	0.000	0.000
303	A	310	GLY	0	0.016	-0.003	34.875	0.003	0.003	0.000	0.000	0.000	0.000
304	A	311	PHE	0	-0.001	0.005	35.179	-0.005	-0.005	0.000	0.000	0.000	0.000
305	A	312	ARG	1	0.822	0.898	29.137	-0.189	-0.189	0.000	0.000	0.000	0.000
306	A	313	PRO	0	-0.013	0.002	32.879	-0.004	-0.004	0.000	0.000	0.000	0.000
307	A	314	ASP	-1	-0.783	-0.897	29.891	0.235	0.235	0.000	0.000	0.000	0.000
308	A	315	SER	0	-0.020	-0.034	31.690	0.010	0.010	0.000	0.000	0.000	0.000
309	A	316	ALA	0	-0.013	0.016	34.242	0.000	0.000	0.000	0.000	0.000	0.000
310	A	317	PRO	0	0.002	-0.002	34.021	0.012	0.012	0.000	0.000	0.000	0.000
311	A	318	PRO	0	0.040	0.017	30.593	-0.013	-0.013	0.000	0.000	0.000	0.000
312	A	319	ILE	0	0.050	0.029	33.324	-0.012	-0.012	0.000	0.000	0.000	0.000
313	A	320	GLU	-1	-0.844	-0.933	36.145	0.165	0.165	0.000	0.000	0.000	0.000
314	A	321	GLY	0	-0.005	-0.009	36.879	-0.010	-0.010	0.000	0.000	0.000	0.000
315	A	322	GLY	0	0.011	-0.014	36.347	-0.009	-0.009	0.000	0.000	0.000	0.000
316	A	323	GLU	-1	-0.729	-0.826	37.066	0.123	0.123	0.000	0.000	0.000	0.000
317	A	324	LYS	1	0.807	0.921	40.426	-0.130	-0.130	0.000	0.000	0.000	0.000
318	A	325	ILE	0	-0.024	-0.012	37.821	-0.008	-0.008	0.000	0.000	0.000	0.000
319	A	326	ILE	0	-0.011	-0.008	37.740	-0.009	-0.009	0.000	0.000	0.000	0.000
320	A	327	GLU	-1	-0.865	-0.915	41.663	0.080	0.080	0.000	0.000	0.000	0.000
321	A	328	TRP	0	0.007	-0.005	43.489	-0.006	-0.006	0.000	0.000	0.000	0.000
322	A	329	TRP	0	0.039	-0.002	36.874	-0.004	-0.004	0.000	0.000	0.000	0.000
323	A	330	ARG	1	0.932	0.979	44.125	-0.088	-0.088	0.000	0.000	0.000	0.000
324	A	331	LYS	1	0.858	0.934	47.097	-0.085	-0.085	0.000	0.000	0.000	0.000
325	A	332	MET	0	-0.019	-0.003	47.176	-0.005	-0.005	0.000	0.000	0.000	0.000
326	A	333	GLY	0	-0.007	0.009	49.032	-0.004	-0.004	0.000	0.000	0.000	0.000
327	A	334	ARG	1	0.676	0.796	44.125	-0.060	-0.060	0.000	0.000	0.000	0.000
328	A	335	ASP	-1	-0.801	-0.890	42.625	0.079	0.079	0.000	0.000	0.000	0.000
329	A	336	PRO	0	0.047	0.022	39.872	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	337	ARG	1	0.900	0.938	38.167	-0.070	-0.070	0.000	0.000	0.000	0.000
331	A	338	THR	0	-0.133	-0.084	37.303	0.000	0.000	0.000	0.000	0.000	0.000
332	A	339	LYS	1	0.853	0.937	37.175	-0.079	-0.079	0.000	0.000	0.000	0.000
333	A	340	MET	0	-0.037	-0.021	29.368	0.005	0.005	0.000	0.000	0.000	0.000
334	A	341	LEU	0	-0.014	0.006	32.795	-0.004	-0.004	0.000	0.000	0.000	0.000
335	A	342	ILE	0	-0.032	-0.029	27.557	0.009	0.009	0.000	0.000	0.000	0.000
336	A	343	PHE	0	0.054	0.032	28.035	-0.005	-0.005	0.000	0.000	0.000	0.000
337	A	344	SER	0	-0.026	-0.039	25.457	0.006	0.006	0.000	0.000	0.000	0.000
338	A	345	ASP	-1	-0.848	-0.910	26.039	0.313	0.313	0.000	0.000	0.000	0.000
339	A	346	GLY	0	-0.117	-0.062	23.827	0.035	0.035	0.000	0.000	0.000	0.000
340	A	347	LEU	0	-0.001	0.011	24.836	0.002	0.002	0.000	0.000	0.000	0.000
341	A	348	ASP	-1	-0.909	-0.947	22.384	0.468	0.468	0.000	0.000	0.000	0.000
342	A	349	VAL	0	0.050	-0.011	19.951	-0.019	-0.019	0.000	0.000	0.000	0.000
343	A	350	ASP	-1	-0.800	-0.868	22.883	0.388	0.388	0.000	0.000	0.000	0.000
344	A	351	ALA	0	0.029	0.021	26.415	-0.031	-0.031	0.000	0.000	0.000	0.000
345	A	352	ILE	0	-0.003	0.014	22.248	-0.029	-0.029	0.000	0.000	0.000	0.000
346	A	353	VAL	0	-0.030	-0.018	24.579	-0.027	-0.027	0.000	0.000	0.000	0.000
347	A	354	ASP	-1	-0.919	-0.954	27.088	0.208	0.208	0.000	0.000	0.000	0.000
348	A	355	THR	0	-0.008	-0.022	29.355	-0.025	-0.025	0.000	0.000	0.000	0.000
349	A	356	TYR	0	-0.095	-0.089	27.698	-0.016	-0.016	0.000	0.000	0.000	0.000
350	A	357	ARG	1	0.913	0.941	27.611	-0.259	-0.259	0.000	0.000	0.000	0.000
351	A	358	HIS	0	-0.028	0.003	31.919	-0.011	-0.011	0.000	0.000	0.000	0.000
352	A	359	PHE	0	-0.037	-0.028	33.209	-0.015	-0.015	0.000	0.000	0.000	0.000
353	A	360	GLU	-1	-0.848	-0.896	31.089	0.156	0.156	0.000	0.000	0.000	0.000
354	A	361	GLY	0	-0.027	-0.012	33.697	-0.008	-0.008	0.000	0.000	0.000	0.000
355	A	362	ARG	1	0.720	0.817	36.131	-0.140	-0.140	0.000	0.000	0.000	0.000
356	A	363	VAL	0	-0.045	-0.020	34.440	-0.007	-0.007	0.000	0.000	0.000	0.000
357	A	364	ARG	1	0.907	0.973	31.931	-0.080	-0.080	0.000	0.000	0.000	0.000
358	A	365	MET	0	-0.008	0.024	29.283	0.006	0.006	0.000	0.000	0.000	0.000
359	A	366	SER	0	-0.002	-0.001	25.866	0.004	0.004	0.000	0.000	0.000	0.000
360	A	367	PHE	0	0.041	0.014	23.631	0.000	0.000	0.000	0.000	0.000	0.000
361	A	368	GLY	0	0.018	0.020	22.280	0.006	0.006	0.000	0.000	0.000	0.000
362	A	369	TRP	0	0.044	0.005	15.791	0.042	0.042	0.000	0.000	0.000	0.000
363	A	370	GLY	0	0.101	0.044	18.450	0.030	0.030	0.000	0.000	0.000	0.000
364	A	371	THR	0	0.043	-0.006	17.785	0.075	0.075	0.000	0.000	0.000	0.000
365	A	372	ASN	0	-0.036	-0.011	17.597	0.130	0.130	0.000	0.000	0.000	0.000
366	A	373	LEU	0	0.020	0.028	13.242	0.079	0.079	0.000	0.000	0.000	0.000
367	A	374	THR	0	-0.019	0.009	13.040	0.270	0.270	0.000	0.000	0.000	0.000
368	A	375	ASN	0	-0.060	-0.048	13.882	0.154	0.154	0.000	0.000	0.000	0.000
369	A	376	ASP	-1	-0.756	-0.836	14.609	0.790	0.790	0.000	0.000	0.000	0.000
370	A	377	PHE	0	0.032	-0.005	9.998	0.104	0.104	0.000	0.000	0.000	0.000
371	A	378	ALA	0	-0.003	0.004	15.268	-0.042	-0.042	0.000	0.000	0.000	0.000
372	A	379	GLY	0	0.019	0.014	18.439	-0.052	-0.052	0.000	0.000	0.000	0.000
373	A	380	CYS	0	-0.053	-0.002	13.097	-0.035	-0.035	0.000	0.000	0.000	0.000
374	A	381	ALA	0	0.039	0.025	14.265	0.121	0.121	0.000	0.000	0.000	0.000
375	A	382	PRO	0	-0.015	-0.014	14.904	-0.077	-0.077	0.000	0.000	0.000	0.000
376	A	383	LYS	1	1.010	0.985	17.856	-0.417	-0.417	0.000	0.000	0.000	0.000
377	A	384	THR	0	0.016	0.011	21.123	-0.018	-0.018	0.000	0.000	0.000	0.000
378	A	385	ILE	0	-0.042	-0.007	17.819	-0.020	-0.020	0.000	0.000	0.000	0.000
379	A	386	ALA	0	0.078	0.042	17.787	-0.021	-0.021	0.000	0.000	0.000	0.000
380	A	387	SER	0	0.016	0.028	19.754	0.034	0.034	0.000	0.000	0.000	0.000
381	A	388	LEU	0	0.046	0.030	16.561	0.011	0.011	0.000	0.000	0.000	0.000
382	A	389	LYS	1	0.865	0.919	20.582	-0.461	-0.461	0.000	0.000	0.000	0.000
383	A	390	PRO	0	0.010	0.010	21.444	0.038	0.038	0.000	0.000	0.000	0.000
384	A	391	ILE	0	0.015	0.011	22.543	0.010	0.010	0.000	0.000	0.000	0.000
385	A	392	SER	0	0.013	0.018	24.455	0.019	0.019	0.000	0.000	0.000	0.000
386	A	393	ILE	0	-0.015	-0.010	23.518	-0.029	-0.029	0.000	0.000	0.000	0.000
387	A	394	VAL	0	-0.044	-0.032	26.186	0.016	0.016	0.000	0.000	0.000	0.000
388	A	395	CYS	0	0.046	0.023	27.697	-0.014	-0.014	0.000	0.000	0.000	0.000
389	A	396	LYS	1	0.943	0.989	29.431	-0.182	-0.182	0.000	0.000	0.000	0.000
390	A	397	VAL	0	0.051	0.033	32.264	-0.004	-0.004	0.000	0.000	0.000	0.000
391	A	398	SER	0	-0.023	-0.020	35.276	0.003	0.003	0.000	0.000	0.000	0.000
392	A	399	ASP	-1	-0.868	-0.922	38.023	0.072	0.072	0.000	0.000	0.000	0.000
393	A	400	ALA	0	0.069	0.014	39.743	0.000	0.000	0.000	0.000	0.000	0.000
394	A	401	ASN	0	-0.009	-0.003	42.088	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	402	GLY	0	0.014	0.011	43.892	-0.002	-0.002	0.000	0.000	0.000	0.000
396	A	403	ARG	1	0.857	0.936	44.989	-0.051	-0.051	0.000	0.000	0.000	0.000
397	A	404	PRO	0	0.035	0.003	43.063	0.002	0.002	0.000	0.000	0.000	0.000
398	A	405	ALA	0	-0.005	0.016	39.237	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	406	VAL	0	-0.005	-0.011	40.545	0.006	0.006	0.000	0.000	0.000	0.000
400	A	407	LYS	1	0.774	0.875	34.003	-0.170	-0.170	0.000	0.000	0.000	0.000
401	A	408	LEU	0	-0.021	0.024	39.405	0.006	0.006	0.000	0.000	0.000	0.000
402	A	409	SER	0	-0.015	-0.016	36.773	-0.004	-0.004	0.000	0.000	0.000	0.000
403	A	410	ASP	-1	-0.724	-0.842	37.978	0.137	0.137	0.000	0.000	0.000	0.000
404	A	411	ASN	0	-0.052	-0.023	37.973	-0.006	-0.006	0.000	0.000	0.000	0.000
405	A	412	PRO	0	0.107	0.057	39.835	0.007	0.007	0.000	0.000	0.000	0.000
406	A	413	GLN	0	0.017	0.012	41.356	0.004	0.004	0.000	0.000	0.000	0.000
407	A	414	LYS	1	0.792	0.892	34.963	-0.203	-0.203	0.000	0.000	0.000	0.000
408	A	415	ALA	0	0.017	0.029	37.393	0.006	0.006	0.000	0.000	0.000	0.000
409	A	416	THR	0	-0.104	-0.062	35.305	0.011	0.011	0.000	0.000	0.000	0.000
410	A	417	GLY	0	0.074	0.027	38.347	-0.006	-0.006	0.000	0.000	0.000	0.000
411	A	418	ASP	-1	-0.851	-0.934	40.237	0.089	0.089	0.000	0.000	0.000	0.000
412	A	419	PRO	0	0.008	0.001	43.300	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	420	ALA	0	0.026	0.023	45.517	0.000	0.000	0.000	0.000	0.000	0.000
414	A	421	GLU	-1	-0.752	-0.844	45.486	0.072	0.072	0.000	0.000	0.000	0.000
415	A	422	VAL	0	-0.043	-0.032	42.657	0.000	0.000	0.000	0.000	0.000	0.000
416	A	423	GLU	-1	-0.886	-0.945	45.514	0.092	0.092	0.000	0.000	0.000	0.000
417	A	424	ARG	1	0.775	0.861	49.005	-0.072	-0.072	0.000	0.000	0.000	0.000
418	A	425	TYR	0	-0.015	-0.029	44.169	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	426	LEU	0	0.025	0.013	45.818	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	427	LYS	1	0.907	0.962	48.133	-0.070	-0.070	0.000	0.000	0.000	0.000
421	A	428	PHE	0	-0.101	-0.046	49.655	-0.004	-0.004	0.000	0.000	0.000	0.000
422	A	429	PHE	0	-0.022	-0.021	46.581	-0.002	-0.002	0.000	0.000	0.000	0.000
423	A	430	GLY	0	-0.037	-0.008	49.286	-0.001	-0.001	0.000	0.000	0.000	0.000
424	A	431	GLU	-1	-0.927	-0.991	46.426	0.114	0.114	0.000	0.000	0.000	0.000
425	A	432	GLU	-1	-0.826	-0.915	43.989	0.115	0.115	0.000	0.000	0.000	0.000
426	A	433	ASP	-1	-0.961	-0.971	46.946	0.098	0.098	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:8:MET)