FMO DATABASE

FMODB ID: 4LJRN

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	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	487
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9212863.805528
FMO2-HF: Nuclear repulsion	9019054.505238
FMO2-HF: Total energy	-193809.30029
FMO2-MP2: Total energy	-194379.406458

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.
-3.997	-0.802	5.96	-3.787	-5.367	-0.019

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 : -0.004 / q_NPA : 0.002

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	-0.780	-0.860	3.482	-2.042	1.017	-0.031	-1.506	-1.522	0.001
4	A	74	ASN	0	-0.099	-0.052	2.513	-0.272	0.254	0.816	-0.391	-0.951	-0.003
5	A	75	TYR	0	0.044	0.003	5.790	0.255	0.255	0.000	0.000	0.000	0.000
6	A	76	GLY	0	0.022	0.027	8.713	0.092	0.092	0.000	0.000	0.000	0.000
7	A	77	LYS	1	0.940	0.969	11.399	-0.125	-0.125	0.000	0.000	0.000	0.000
8	A	78	LEU	0	0.012	0.001	13.792	0.014	0.014	0.000	0.000	0.000	0.000
9	A	79	PRO	0	-0.035	-0.019	15.061	0.013	0.013	0.000	0.000	0.000	0.000
10	A	80	LEU	0	0.035	0.039	18.030	-0.015	-0.015	0.000	0.000	0.000	0.000
11	A	81	ILE	0	-0.016	-0.021	20.500	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	82	GLN	0	0.005	-0.006	22.959	0.005	0.005	0.000	0.000	0.000	0.000
13	A	83	SER	0	-0.019	-0.013	24.961	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	84	ARG	1	0.989	1.034	22.493	-0.019	-0.019	0.000	0.000	0.000	0.000
15	A	85	ASP	-1	-0.866	-0.953	23.914	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	86	SER	0	-0.051	-0.059	21.095	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	87	ASP	-1	-0.907	-0.937	19.085	0.003	0.003	0.000	0.000	0.000	0.000
18	A	88	ARG	1	0.868	0.948	19.679	0.009	0.009	0.000	0.000	0.000	0.000
19	A	89	THR	0	0.022	0.013	16.663	0.000	0.000	0.000	0.000	0.000	0.000
20	A	90	GLY	0	0.022	0.014	19.675	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	91	GLN	0	0.009	-0.005	14.816	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	92	LYS	1	0.989	0.998	20.119	0.089	0.089	0.000	0.000	0.000	0.000
23	A	93	ARG	1	0.924	0.955	18.797	0.078	0.078	0.000	0.000	0.000	0.000
24	A	94	VAL	0	0.032	0.011	21.277	0.009	0.009	0.000	0.000	0.000	0.000
25	A	95	LYS	1	0.919	0.951	23.500	0.068	0.068	0.000	0.000	0.000	0.000
26	A	96	PHE	0	0.034	-0.009	21.363	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	97	VAL	0	-0.016	-0.017	25.616	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	98	ASP	-1	-0.882	-0.932	27.747	-0.068	-0.068	0.000	0.000	0.000	0.000
29	A	99	LEU	0	-0.107	-0.037	22.863	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	100	ASP	-1	-0.865	-0.940	26.923	-0.074	-0.074	0.000	0.000	0.000	0.000
31	A	101	GLU	-1	-0.857	-0.944	27.982	-0.101	-0.101	0.000	0.000	0.000	0.000
32	A	102	ALA	0	-0.048	-0.028	28.046	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	103	LYS	1	0.910	0.946	28.146	0.066	0.066	0.000	0.000	0.000	0.000
34	A	104	ASP	-1	-0.834	-0.942	24.600	-0.111	-0.111	0.000	0.000	0.000	0.000
35	A	105	SER	0	-0.021	-0.008	23.393	-0.011	-0.011	0.000	0.000	0.000	0.000
36	A	106	ASP	-1	-0.916	-0.972	20.104	-0.167	-0.167	0.000	0.000	0.000	0.000
37	A	107	LYS	1	0.877	0.970	19.461	0.107	0.107	0.000	0.000	0.000	0.000
38	A	108	GLU	-1	-0.859	-0.940	13.373	-0.309	-0.309	0.000	0.000	0.000	0.000
39	A	109	VAL	0	-0.031	-0.010	16.634	0.023	0.023	0.000	0.000	0.000	0.000
40	A	110	LEU	0	-0.022	-0.016	14.765	-0.024	-0.024	0.000	0.000	0.000	0.000
41	A	111	PHE	0	0.005	0.009	17.459	0.025	0.025	0.000	0.000	0.000	0.000
42	A	112	ARG	1	0.950	0.986	18.234	0.048	0.048	0.000	0.000	0.000	0.000
43	A	113	ALA	0	-0.027	-0.009	20.517	0.004	0.004	0.000	0.000	0.000	0.000
44	A	114	ARG	1	0.882	0.952	21.324	0.032	0.032	0.000	0.000	0.000	0.000
45	A	115	VAL	0	0.017	0.028	19.488	-0.010	-0.010	0.000	0.000	0.000	0.000
46	A	116	HIS	0	0.072	0.047	22.203	0.010	0.010	0.000	0.000	0.000	0.000
47	A	117	ASN	0	0.036	0.006	23.734	0.013	0.013	0.000	0.000	0.000	0.000
48	A	118	THR	0	-0.003	0.010	19.113	-0.013	-0.013	0.000	0.000	0.000	0.000
49	A	119	ARG	1	0.980	0.997	20.221	0.090	0.090	0.000	0.000	0.000	0.000
50	A	120	GLN	0	0.035	0.016	16.024	-0.024	-0.024	0.000	0.000	0.000	0.000
51	A	121	GLN	0	-0.007	0.006	18.439	0.021	0.021	0.000	0.000	0.000	0.000
52	A	122	GLY	0	0.040	0.018	18.782	-0.018	-0.018	0.000	0.000	0.000	0.000
53	A	123	ALA	0	0.014	-0.003	14.956	0.018	0.018	0.000	0.000	0.000	0.000
54	A	124	THR	0	-0.046	-0.040	12.746	-0.027	-0.027	0.000	0.000	0.000	0.000
55	A	125	LEU	0	0.011	0.006	13.398	-0.055	-0.055	0.000	0.000	0.000	0.000
56	A	126	ALA	0	0.023	0.018	14.326	0.037	0.037	0.000	0.000	0.000	0.000
57	A	127	PHE	0	-0.032	0.003	16.250	-0.028	-0.028	0.000	0.000	0.000	0.000
58	A	128	LEU	0	0.023	-0.006	15.775	0.016	0.016	0.000	0.000	0.000	0.000
59	A	129	THR	0	-0.012	0.016	19.861	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	130	LEU	0	-0.007	-0.009	18.022	0.008	0.008	0.000	0.000	0.000	0.000
61	A	131	ARG	1	0.816	0.870	22.398	0.045	0.045	0.000	0.000	0.000	0.000
62	A	132	GLN	0	-0.085	-0.039	23.128	0.003	0.003	0.000	0.000	0.000	0.000
63	A	133	GLN	0	-0.033	-0.023	26.842	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	134	ALA	0	0.027	0.015	30.457	0.000	0.000	0.000	0.000	0.000	0.000
65	A	135	SER	0	-0.011	0.008	28.297	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	136	LEU	0	0.007	-0.006	26.543	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	137	ILE	0	0.071	0.045	21.846	0.000	0.000	0.000	0.000	0.000	0.000
68	A	138	GLN	0	0.060	0.024	21.182	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	139	GLY	0	0.020	0.006	18.410	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	140	LEU	0	-0.017	-0.009	15.504	0.007	0.007	0.000	0.000	0.000	0.000
71	A	141	VAL	0	0.000	0.008	10.336	-0.042	-0.042	0.000	0.000	0.000	0.000
72	A	142	LYS	1	0.984	0.969	11.973	0.328	0.328	0.000	0.000	0.000	0.000
73	A	143	ALA	0	-0.015	-0.019	8.682	-0.070	-0.070	0.000	0.000	0.000	0.000
74	A	144	ASN	0	-0.057	-0.021	6.448	0.003	0.003	0.000	0.000	0.000	0.000
75	A	145	LYS	1	0.926	0.981	8.423	0.340	0.340	0.000	0.000	0.000	0.000
76	A	146	GLU	-1	-0.837	-0.956	7.157	-0.646	-0.646	0.000	0.000	0.000	0.000
77	A	147	GLY	0	0.001	0.013	4.912	-0.201	-0.093	-0.001	-0.015	-0.091	0.000
78	A	148	THR	0	-0.011	-0.011	2.026	-3.552	-3.060	4.865	-3.232	-2.125	-0.011
79	A	149	ILE	0	0.034	0.026	2.930	0.455	-0.700	0.312	1.381	-0.538	-0.006
80	A	150	SER	0	0.024	0.013	4.118	0.527	0.692	-0.001	-0.024	-0.140	0.000
81	A	151	LYS	1	1.077	1.015	5.641	0.251	0.251	0.000	0.000	0.000	0.000
82	A	152	ASN	0	-0.080	-0.040	7.417	0.319	0.319	0.000	0.000	0.000	0.000
83	A	153	MET	0	0.031	0.046	4.869	0.086	0.086	0.000	0.000	0.000	0.000
84	A	154	VAL	0	0.027	0.015	8.737	0.056	0.056	0.000	0.000	0.000	0.000
85	A	155	LYS	1	0.930	0.972	11.394	-0.082	-0.082	0.000	0.000	0.000	0.000
86	A	156	TRP	0	0.007	-0.005	11.499	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	157	ALA	0	0.033	0.004	12.646	0.006	0.006	0.000	0.000	0.000	0.000
88	A	158	GLY	0	-0.022	-0.019	14.270	0.012	0.012	0.000	0.000	0.000	0.000
89	A	159	SER	0	-0.070	-0.032	16.479	0.021	0.021	0.000	0.000	0.000	0.000
90	A	160	LEU	0	-0.028	0.002	15.454	0.015	0.015	0.000	0.000	0.000	0.000
91	A	161	ASN	0	0.036	0.023	18.886	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	162	LEU	0	0.071	0.037	22.435	-0.010	-0.010	0.000	0.000	0.000	0.000
93	A	163	GLU	-1	-0.750	-0.862	24.593	-0.028	-0.028	0.000	0.000	0.000	0.000
94	A	164	SER	0	0.011	0.018	20.410	0.006	0.006	0.000	0.000	0.000	0.000
95	A	165	ILE	0	-0.083	-0.045	21.182	-0.012	-0.012	0.000	0.000	0.000	0.000
96	A	166	VAL	0	0.043	0.009	16.236	0.008	0.008	0.000	0.000	0.000	0.000
97	A	167	LEU	0	-0.056	-0.027	14.836	0.009	0.009	0.000	0.000	0.000	0.000
98	A	168	VAL	0	0.006	-0.004	13.836	-0.029	-0.029	0.000	0.000	0.000	0.000
99	A	169	ARG	1	0.894	0.935	10.871	0.292	0.292	0.000	0.000	0.000	0.000
100	A	170	GLY	0	0.021	0.004	12.318	-0.054	-0.054	0.000	0.000	0.000	0.000
101	A	171	ILE	0	0.002	0.020	13.250	0.019	0.019	0.000	0.000	0.000	0.000
102	A	172	VAL	0	0.012	0.012	16.516	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	173	LYS	1	0.879	0.951	17.744	0.220	0.220	0.000	0.000	0.000	0.000
104	A	174	LYS	1	0.975	0.984	21.266	0.117	0.117	0.000	0.000	0.000	0.000
105	A	175	VAL	0	-0.022	-0.019	23.542	-0.010	-0.010	0.000	0.000	0.000	0.000
106	A	176	ASP	-1	-0.924	-0.937	26.071	-0.099	-0.099	0.000	0.000	0.000	0.000
107	A	177	GLU	-1	-0.943	-0.980	28.222	-0.071	-0.071	0.000	0.000	0.000	0.000
108	A	178	PRO	0	0.000	0.006	28.197	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	179	ILE	0	-0.047	-0.025	24.831	0.004	0.004	0.000	0.000	0.000	0.000
110	A	180	LYS	1	0.987	0.975	28.262	0.063	0.063	0.000	0.000	0.000	0.000
111	A	181	SER	0	-0.022	0.006	26.794	0.002	0.002	0.000	0.000	0.000	0.000
112	A	182	ALA	0	-0.045	-0.026	26.712	0.000	0.000	0.000	0.000	0.000	0.000
113	A	183	THR	0	0.022	0.013	28.849	0.002	0.002	0.000	0.000	0.000	0.000
114	A	184	VAL	0	0.000	0.002	26.419	0.002	0.002	0.000	0.000	0.000	0.000
115	A	185	GLN	0	-0.031	-0.017	27.295	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	186	ASN	0	0.032	0.006	28.324	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	187	LEU	0	-0.011	0.011	24.014	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	188	GLU	-1	-0.906	-0.949	19.580	-0.168	-0.168	0.000	0.000	0.000	0.000
119	A	189	ILE	0	-0.034	-0.012	16.100	-0.009	-0.009	0.000	0.000	0.000	0.000
120	A	190	HIS	0	-0.021	0.006	14.330	-0.032	-0.032	0.000	0.000	0.000	0.000
121	A	191	ILE	0	-0.033	-0.020	11.120	-0.012	-0.012	0.000	0.000	0.000	0.000
122	A	192	THR	0	-0.016	-0.018	8.661	-0.064	-0.064	0.000	0.000	0.000	0.000
123	A	193	LYS	1	0.877	0.933	6.410	0.362	0.362	0.000	0.000	0.000	0.000
124	A	194	ILE	0	0.003	0.009	9.199	0.089	0.089	0.000	0.000	0.000	0.000
125	A	195	TYR	0	-0.005	-0.016	8.107	-0.011	-0.011	0.000	0.000	0.000	0.000
126	A	196	THR	0	-0.002	0.019	13.272	0.000	0.000	0.000	0.000	0.000	0.000
127	A	197	ILE	0	-0.068	-0.043	16.724	0.011	0.011	0.000	0.000	0.000	0.000
128	A	198	SER	0	-0.040	-0.035	19.397	0.013	0.013	0.000	0.000	0.000	0.000
129	A	199	GLU	-1	-0.852	-0.930	17.772	0.046	0.046	0.000	0.000	0.000	0.000
130	A	200	THR	0	-0.034	-0.019	22.029	0.005	0.005	0.000	0.000	0.000	0.000
131	A	201	PRO	0	0.029	0.018	24.199	0.005	0.005	0.000	0.000	0.000	0.000
132	A	202	GLU	-1	-0.920	-0.957	24.999	0.042	0.042	0.000	0.000	0.000	0.000
133	A	203	ALA	0	0.004	0.005	26.336	-0.007	-0.007	0.000	0.000	0.000	0.000
134	A	204	LEU	0	-0.047	-0.022	28.494	0.002	0.002	0.000	0.000	0.000	0.000
135	A	205	PRO	0	-0.018	-0.014	31.702	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	206	ILE	0	0.017	0.015	34.295	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	207	LEU	0	0.045	0.026	30.636	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	208	LEU	0	0.000	-0.017	29.516	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	209	GLU	-1	-0.947	-0.947	31.061	-0.028	-0.028	0.000	0.000	0.000	0.000
140	A	210	ASP	-1	-0.837	-0.929	32.722	-0.014	-0.014	0.000	0.000	0.000	0.000
141	A	211	ALA	0	-0.070	-0.034	35.390	0.000	0.000	0.000	0.000	0.000	0.000
142	A	212	SER	0	-0.064	-0.057	33.577	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	213	ARG	1	0.917	0.989	35.134	0.021	0.021	0.000	0.000	0.000	0.000
144	A	214	SER	0	-0.008	0.003	38.351	0.002	0.002	0.000	0.000	0.000	0.000
145	A	215	GLU	-1	-0.874	-0.965	41.680	-0.013	-0.013	0.000	0.000	0.000	0.000
146	A	216	ALA	0	0.054	0.039	44.610	0.001	0.001	0.000	0.000	0.000	0.000
147	A	217	GLU	-1	-0.963	-0.993	37.904	-0.031	-0.031	0.000	0.000	0.000	0.000
148	A	218	ALA	0	-0.032	-0.016	41.307	0.000	0.000	0.000	0.000	0.000	0.000
149	A	219	GLU	-1	-0.892	-0.936	42.298	-0.012	-0.012	0.000	0.000	0.000	0.000
150	A	220	ALA	0	-0.057	-0.008	43.479	0.000	0.000	0.000	0.000	0.000	0.000
151	A	221	ALA	0	-0.052	-0.022	40.255	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	222	GLY	0	-0.036	-0.021	42.317	0.001	0.001	0.000	0.000	0.000	0.000
153	A	223	LEU	0	-0.081	-0.046	37.997	0.001	0.001	0.000	0.000	0.000	0.000
154	A	224	PRO	0	-0.026	-0.007	40.825	0.000	0.000	0.000	0.000	0.000	0.000
155	A	225	VAL	0	0.062	0.031	41.714	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	226	VAL	0	-0.021	0.007	38.862	0.002	0.002	0.000	0.000	0.000	0.000
157	A	227	ASN	0	0.072	0.031	42.284	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	228	LEU	0	0.025	-0.011	44.104	0.000	0.000	0.000	0.000	0.000	0.000
159	A	229	ASP	-1	-0.834	-0.928	45.038	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	230	THR	0	0.007	0.008	40.878	0.001	0.001	0.000	0.000	0.000	0.000
161	A	231	ARG	1	0.812	0.904	39.777	0.016	0.016	0.000	0.000	0.000	0.000
162	A	232	LEU	0	-0.058	-0.034	40.884	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	233	ASP	-1	-0.843	-0.919	42.663	0.001	0.001	0.000	0.000	0.000	0.000
164	A	234	TYR	0	-0.042	-0.023	37.159	0.002	0.002	0.000	0.000	0.000	0.000
165	A	235	ARG	1	0.862	0.932	37.729	0.011	0.011	0.000	0.000	0.000	0.000
166	A	236	VAL	0	-0.006	-0.017	34.960	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	237	ILE	0	-0.062	-0.023	32.082	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	238	ASP	-1	-0.745	-0.900	34.035	-0.020	-0.020	0.000	0.000	0.000	0.000
169	A	239	LEU	0	-0.027	0.010	36.538	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	240	ARG	1	0.827	0.915	29.297	0.016	0.016	0.000	0.000	0.000	0.000
171	A	241	THR	0	0.009	0.029	32.395	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	242	VAL	0	0.050	0.001	31.839	0.000	0.000	0.000	0.000	0.000	0.000
173	A	243	THR	0	0.057	0.030	34.377	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	244	ASN	0	-0.007	-0.008	37.284	0.001	0.001	0.000	0.000	0.000	0.000
175	A	245	GLN	0	-0.098	-0.056	33.131	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	246	ALA	0	0.009	0.006	36.574	0.000	0.000	0.000	0.000	0.000	0.000
177	A	247	ILE	0	0.036	0.018	38.852	0.001	0.001	0.000	0.000	0.000	0.000
178	A	248	PHE	0	-0.037	-0.032	39.790	0.001	0.001	0.000	0.000	0.000	0.000
179	A	249	ARG	1	0.846	0.941	33.076	0.042	0.042	0.000	0.000	0.000	0.000
180	A	250	ILE	0	0.048	0.029	40.714	0.001	0.001	0.000	0.000	0.000	0.000
181	A	251	GLN	0	-0.034	-0.021	43.988	0.001	0.001	0.000	0.000	0.000	0.000
182	A	252	ALA	0	-0.012	-0.013	42.692	0.001	0.001	0.000	0.000	0.000	0.000
183	A	253	GLY	0	0.058	0.017	44.455	0.000	0.000	0.000	0.000	0.000	0.000
184	A	254	VAL	0	-0.005	0.005	45.751	0.001	0.001	0.000	0.000	0.000	0.000
185	A	255	CYS	0	-0.047	-0.022	47.927	0.001	0.001	0.000	0.000	0.000	0.000
186	A	256	GLU	-1	-0.980	-0.988	45.166	-0.025	-0.025	0.000	0.000	0.000	0.000
187	A	257	LEU	0	0.011	0.007	48.650	0.000	0.000	0.000	0.000	0.000	0.000
188	A	258	PHE	0	0.026	0.010	50.976	0.001	0.001	0.000	0.000	0.000	0.000
189	A	259	ARG	1	0.955	0.974	47.284	0.018	0.018	0.000	0.000	0.000	0.000
190	A	260	GLU	-1	-0.848	-0.910	50.010	-0.022	-0.022	0.000	0.000	0.000	0.000
191	A	261	TYR	0	-0.013	-0.033	53.060	0.001	0.001	0.000	0.000	0.000	0.000
192	A	262	LEU	0	0.045	0.012	56.279	0.000	0.000	0.000	0.000	0.000	0.000
193	A	263	ALA	0	0.005	0.017	55.088	0.001	0.001	0.000	0.000	0.000	0.000
194	A	264	THR	0	-0.099	-0.049	56.589	0.000	0.000	0.000	0.000	0.000	0.000
195	A	265	LYS	1	0.923	0.967	58.886	0.013	0.013	0.000	0.000	0.000	0.000
196	A	266	LYS	1	0.884	0.942	60.660	0.014	0.014	0.000	0.000	0.000	0.000
197	A	267	PHE	0	0.028	0.021	59.787	0.001	0.001	0.000	0.000	0.000	0.000
198	A	268	THR	0	-0.009	-0.001	59.648	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	269	GLU	-1	-0.970	-0.986	53.508	-0.012	-0.012	0.000	0.000	0.000	0.000
200	A	270	VAL	0	-0.025	-0.016	57.801	0.000	0.000	0.000	0.000	0.000	0.000
201	A	271	HIS	0	-0.013	-0.009	53.358	0.000	0.000	0.000	0.000	0.000	0.000
202	A	272	THR	0	-0.075	-0.055	58.066	0.001	0.001	0.000	0.000	0.000	0.000
203	A	273	PRO	0	-0.018	-0.013	59.187	0.000	0.000	0.000	0.000	0.000	0.000
204	A	274	LYS	1	0.934	0.965	56.296	0.006	0.006	0.000	0.000	0.000	0.000
205	A	275	LEU	0	-0.046	-0.012	59.733	0.000	0.000	0.000	0.000	0.000	0.000
206	A	276	LEU	0	0.039	0.018	62.281	0.000	0.000	0.000	0.000	0.000	0.000
207	A	277	GLY	0	0.052	0.011	65.960	0.000	0.000	0.000	0.000	0.000	0.000
208	A	278	ALA	0	-0.005	-0.016	69.030	0.000	0.000	0.000	0.000	0.000	0.000
209	A	279	PRO	0	-0.057	-0.017	69.016	0.000	0.000	0.000	0.000	0.000	0.000
210	A	280	SER	0	0.057	0.043	69.493	0.000	0.000	0.000	0.000	0.000	0.000
211	A	281	GLU	-1	-0.878	-0.947	71.157	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	282	GLY	0	-0.041	-0.025	72.592	0.000	0.000	0.000	0.000	0.000	0.000
213	A	283	GLY	0	0.025	0.047	73.383	0.000	0.000	0.000	0.000	0.000	0.000
214	A	284	SER	0	-0.040	-0.048	69.272	0.000	0.000	0.000	0.000	0.000	0.000
215	A	285	SER	0	-0.065	-0.023	65.046	0.001	0.001	0.000	0.000	0.000	0.000
216	A	286	VAL	0	0.036	0.004	64.805	0.000	0.000	0.000	0.000	0.000	0.000
217	A	287	PHE	0	-0.024	0.002	58.653	0.001	0.001	0.000	0.000	0.000	0.000
218	A	288	GLU	-1	-0.901	-0.952	62.700	0.001	0.001	0.000	0.000	0.000	0.000
219	A	289	VAL	0	-0.042	-0.026	60.247	0.000	0.000	0.000	0.000	0.000	0.000
220	A	290	THR	0	-0.016	-0.024	62.145	0.000	0.000	0.000	0.000	0.000	0.000
221	A	291	TYR	0	0.020	0.002	61.765	0.000	0.000	0.000	0.000	0.000	0.000
222	A	292	PHE	0	0.039	0.028	61.331	0.000	0.000	0.000	0.000	0.000	0.000
223	A	293	LYS	1	0.898	0.939	65.467	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	294	GLY	0	0.030	0.019	68.003	0.000	0.000	0.000	0.000	0.000	0.000
225	A	295	LYS	1	0.898	0.953	66.379	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	296	ALA	0	0.033	0.029	63.788	0.000	0.000	0.000	0.000	0.000	0.000
227	A	297	TYR	0	0.010	0.009	64.350	0.000	0.000	0.000	0.000	0.000	0.000
228	A	298	LEU	0	-0.030	-0.004	57.895	0.000	0.000	0.000	0.000	0.000	0.000
229	A	299	ALA	0	0.006	0.000	61.302	0.000	0.000	0.000	0.000	0.000	0.000
230	A	300	GLN	0	0.069	0.034	61.064	0.000	0.000	0.000	0.000	0.000	0.000
231	A	301	SER	0	0.034	0.011	63.038	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	302	PRO	0	0.014	0.009	60.450	0.000	0.000	0.000	0.000	0.000	0.000
233	A	303	GLN	0	-0.003	-0.003	63.109	0.000	0.000	0.000	0.000	0.000	0.000
234	A	304	PHE	0	0.029	0.020	65.783	0.000	0.000	0.000	0.000	0.000	0.000
235	A	305	ASN	0	0.059	0.013	63.867	0.000	0.000	0.000	0.000	0.000	0.000
236	A	306	LYS	1	0.820	0.908	60.695	0.008	0.008	0.000	0.000	0.000	0.000
237	A	307	GLN	0	0.104	0.069	65.971	0.000	0.000	0.000	0.000	0.000	0.000
238	A	308	GLN	0	-0.011	0.010	68.938	0.000	0.000	0.000	0.000	0.000	0.000
239	A	309	LEU	0	-0.008	-0.009	63.863	0.000	0.000	0.000	0.000	0.000	0.000
240	A	310	ILE	0	-0.040	-0.012	67.874	0.000	0.000	0.000	0.000	0.000	0.000
241	A	311	VAL	0	-0.011	-0.004	70.256	0.000	0.000	0.000	0.000	0.000	0.000
242	A	312	ALA	0	-0.076	-0.024	69.377	0.000	0.000	0.000	0.000	0.000	0.000
243	A	313	ASP	-1	-0.873	-0.924	70.683	-0.006	-0.006	0.000	0.000	0.000	0.000
244	A	314	PHE	0	-0.082	-0.059	64.319	0.000	0.000	0.000	0.000	0.000	0.000
245	A	315	GLU	-1	-0.905	-0.935	66.700	-0.009	-0.009	0.000	0.000	0.000	0.000
246	A	316	ARG	1	0.855	0.909	64.088	0.010	0.010	0.000	0.000	0.000	0.000
247	A	317	VAL	0	-0.007	0.010	62.042	0.000	0.000	0.000	0.000	0.000	0.000
248	A	318	TYR	0	0.026	-0.001	53.978	0.000	0.000	0.000	0.000	0.000	0.000
249	A	319	GLU	-1	-0.761	-0.842	56.820	-0.007	-0.007	0.000	0.000	0.000	0.000
250	A	320	ILE	0	0.016	0.009	51.582	0.000	0.000	0.000	0.000	0.000	0.000
251	A	321	GLY	0	-0.019	-0.013	53.036	0.000	0.000	0.000	0.000	0.000	0.000
252	A	322	PRO	0	-0.042	-0.002	52.694	0.000	0.000	0.000	0.000	0.000	0.000
253	A	323	VAL	0	0.008	0.011	54.506	0.000	0.000	0.000	0.000	0.000	0.000
254	A	324	PHE	0	-0.023	-0.017	54.908	0.000	0.000	0.000	0.000	0.000	0.000
255	A	325	ARG	1	0.860	0.925	58.764	0.005	0.005	0.000	0.000	0.000	0.000
256	A	326	ALA	0	0.030	0.011	59.775	0.000	0.000	0.000	0.000	0.000	0.000
257	A	327	GLU	-1	-0.871	-0.939	61.990	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	328	ASN	0	-0.040	-0.014	61.489	0.000	0.000	0.000	0.000	0.000	0.000
259	A	329	SER	0	0.001	-0.001	60.885	0.000	0.000	0.000	0.000	0.000	0.000
260	A	330	ASN	0	0.015	-0.009	55.350	0.000	0.000	0.000	0.000	0.000	0.000
261	A	331	THR	0	0.053	0.027	57.590	0.000	0.000	0.000	0.000	0.000	0.000
262	A	332	HIS	0	0.020	-0.014	54.314	0.000	0.000	0.000	0.000	0.000	0.000
263	A	333	ARG	1	0.975	0.988	54.049	0.008	0.008	0.000	0.000	0.000	0.000
264	A	334	HIS	0	-0.009	0.025	56.324	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	335	MET	0	-0.028	-0.021	50.855	0.000	0.000	0.000	0.000	0.000	0.000
266	A	336	THR	0	0.016	0.004	54.849	0.000	0.000	0.000	0.000	0.000	0.000
267	A	337	GLU	-1	-0.917	-0.961	51.947	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	338	PHE	0	-0.098	-0.036	52.509	0.000	0.000	0.000	0.000	0.000	0.000
269	A	339	THR	0	0.021	-0.007	50.511	0.001	0.001	0.000	0.000	0.000	0.000
270	A	340	GLY	0	-0.013	-0.001	53.019	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	341	LEU	0	-0.031	-0.027	52.701	0.000	0.000	0.000	0.000	0.000	0.000
272	A	342	ASP	-1	-0.873	-0.943	56.695	-0.009	-0.009	0.000	0.000	0.000	0.000
273	A	343	MET	0	-0.078	-0.023	60.186	0.000	0.000	0.000	0.000	0.000	0.000
274	A	344	GLU	-1	-0.822	-0.949	62.304	-0.007	-0.007	0.000	0.000	0.000	0.000
275	A	345	MET	0	-0.065	-0.016	65.775	0.000	0.000	0.000	0.000	0.000	0.000
276	A	346	ALA	0	0.069	0.042	67.820	0.000	0.000	0.000	0.000	0.000	0.000
277	A	347	PHE	0	-0.101	-0.058	70.729	0.000	0.000	0.000	0.000	0.000	0.000
278	A	348	GLU	-1	-0.921	-0.966	73.084	-0.008	-0.008	0.000	0.000	0.000	0.000
279	A	349	GLU	-1	-0.990	-0.997	76.232	-0.008	-0.008	0.000	0.000	0.000	0.000
280	A	350	HIS	0	-0.041	-0.028	76.467	0.000	0.000	0.000	0.000	0.000	0.000
281	A	351	TYR	0	0.004	-0.009	72.400	0.000	0.000	0.000	0.000	0.000	0.000
282	A	352	HIS	1	0.812	0.896	71.964	0.009	0.009	0.000	0.000	0.000	0.000
283	A	353	GLU	-1	-0.689	-0.818	71.028	-0.010	-0.010	0.000	0.000	0.000	0.000
284	A	354	VAL	0	0.024	-0.005	67.238	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	355	LEU	0	-0.071	-0.026	67.049	0.000	0.000	0.000	0.000	0.000	0.000
286	A	356	ASP	-1	-0.874	-0.951	66.855	-0.012	-0.012	0.000	0.000	0.000	0.000
287	A	357	THR	0	-0.021	-0.002	63.529	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	358	LEU	0	-0.003	-0.019	62.559	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	359	SER	0	-0.031	-0.013	61.926	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	360	GLU	-1	-0.861	-0.926	61.599	-0.015	-0.015	0.000	0.000	0.000	0.000
291	A	361	LEU	0	-0.024	0.007	56.643	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	362	PHE	0	0.009	-0.019	57.216	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	363	VAL	0	0.006	0.016	57.013	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	364	PHE	0	-0.025	-0.012	52.528	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	365	ILE	0	0.009	-0.001	51.844	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	366	PHE	0	-0.025	-0.033	52.082	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	367	SER	0	-0.015	-0.011	53.017	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	368	GLU	-1	-0.890	-0.941	49.385	-0.026	-0.026	0.000	0.000	0.000	0.000
299	A	369	LEU	0	-0.020	-0.008	47.395	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	370	PRO	0	-0.042	-0.023	46.824	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	371	LYS	1	0.919	0.958	46.467	0.023	0.023	0.000	0.000	0.000	0.000
302	A	372	ARG	1	0.793	0.910	44.346	0.024	0.024	0.000	0.000	0.000	0.000
303	A	373	PHE	0	-0.005	0.007	41.662	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	374	ALA	0	0.043	0.036	42.677	0.000	0.000	0.000	0.000	0.000	0.000
305	A	375	HIS	0	0.000	-0.004	34.634	0.001	0.001	0.000	0.000	0.000	0.000
306	A	376	GLU	-1	-0.845	-0.937	38.113	-0.039	-0.039	0.000	0.000	0.000	0.000
307	A	377	ILE	0	0.049	0.015	40.310	0.001	0.001	0.000	0.000	0.000	0.000
308	A	378	GLU	-1	-0.931	-0.948	41.070	-0.033	-0.033	0.000	0.000	0.000	0.000
309	A	379	LEU	0	-0.085	-0.059	35.255	0.000	0.000	0.000	0.000	0.000	0.000
310	A	380	VAL	0	-0.014	-0.019	39.624	0.001	0.001	0.000	0.000	0.000	0.000
311	A	381	ARG	1	0.953	0.991	42.092	0.028	0.028	0.000	0.000	0.000	0.000
312	A	382	LYS	1	0.893	0.948	37.727	0.041	0.041	0.000	0.000	0.000	0.000
313	A	383	GLN	0	-0.105	-0.053	38.653	0.002	0.002	0.000	0.000	0.000	0.000
314	A	384	TYR	0	-0.007	-0.019	42.654	0.003	0.003	0.000	0.000	0.000	0.000
315	A	385	PRO	0	0.006	0.022	46.208	0.000	0.000	0.000	0.000	0.000	0.000
316	A	386	VAL	0	0.041	0.008	48.222	0.001	0.001	0.000	0.000	0.000	0.000
317	A	387	GLU	-1	-0.971	-0.979	50.685	-0.018	-0.018	0.000	0.000	0.000	0.000
318	A	388	GLU	-1	-0.941	-0.997	51.968	-0.023	-0.023	0.000	0.000	0.000	0.000
319	A	389	PHE	0	-0.020	-0.014	52.954	0.001	0.001	0.000	0.000	0.000	0.000
320	A	390	LYS	1	0.897	0.962	54.878	0.018	0.018	0.000	0.000	0.000	0.000
321	A	391	LEU	0	0.037	0.023	56.018	0.001	0.001	0.000	0.000	0.000	0.000
322	A	392	PRO	0	0.043	0.030	59.062	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	393	LYS	1	0.937	0.950	57.407	0.021	0.021	0.000	0.000	0.000	0.000
324	A	394	ASP	-1	-0.940	-0.966	61.550	-0.016	-0.016	0.000	0.000	0.000	0.000
325	A	395	GLY	0	-0.034	-0.011	61.867	0.000	0.000	0.000	0.000	0.000	0.000
326	A	396	LYN	0	0.021	0.036	62.815	0.000	0.000	0.000	0.000	0.000	0.000
327	A	397	MET	0	-0.065	-0.035	63.160	0.000	0.000	0.000	0.000	0.000	0.000
328	A	398	VAL	0	0.002	0.003	65.843	0.000	0.000	0.000	0.000	0.000	0.000
329	A	399	ARG	1	0.913	0.955	67.664	0.011	0.011	0.000	0.000	0.000	0.000
330	A	400	LEU	0	0.011	0.015	70.293	0.000	0.000	0.000	0.000	0.000	0.000
331	A	401	THR	0	-0.029	-0.033	72.739	0.000	0.000	0.000	0.000	0.000	0.000
332	A	402	TYR	0	0.033	-0.026	74.270	0.000	0.000	0.000	0.000	0.000	0.000
333	A	403	LYS	1	0.936	0.971	75.472	0.007	0.007	0.000	0.000	0.000	0.000
334	A	404	GLU	-1	-0.811	-0.881	75.719	-0.009	-0.009	0.000	0.000	0.000	0.000
335	A	405	GLY	0	0.027	0.008	73.741	0.000	0.000	0.000	0.000	0.000	0.000
336	A	406	ILE	0	0.019	0.005	74.364	0.000	0.000	0.000	0.000	0.000	0.000
337	A	407	GLU	-1	-0.984	-0.983	76.862	-0.008	-0.008	0.000	0.000	0.000	0.000
338	A	408	MET	0	-0.063	-0.038	71.036	0.000	0.000	0.000	0.000	0.000	0.000
339	A	409	LEU	0	-0.006	-0.003	71.378	0.000	0.000	0.000	0.000	0.000	0.000
340	A	410	ARG	1	0.803	0.890	75.090	0.007	0.007	0.000	0.000	0.000	0.000
341	A	411	ALA	0	-0.016	0.008	77.589	0.000	0.000	0.000	0.000	0.000	0.000
342	A	412	ALA	0	-0.081	-0.041	73.757	0.000	0.000	0.000	0.000	0.000	0.000
343	A	413	GLY	0	-0.035	-0.025	75.551	0.000	0.000	0.000	0.000	0.000	0.000
344	A	414	LYS	1	0.867	0.950	70.436	0.009	0.009	0.000	0.000	0.000	0.000
345	A	415	GLU	-1	-0.961	-0.978	76.527	-0.005	-0.005	0.000	0.000	0.000	0.000
346	A	416	ILE	0	0.027	0.015	74.501	0.000	0.000	0.000	0.000	0.000	0.000
347	A	417	GLY	0	0.046	0.049	78.894	0.000	0.000	0.000	0.000	0.000	0.000
348	A	418	ASP	-1	-0.911	-0.977	80.204	-0.006	-0.006	0.000	0.000	0.000	0.000
349	A	419	PHE	0	-0.063	-0.053	79.916	0.000	0.000	0.000	0.000	0.000	0.000
350	A	420	GLU	-1	-0.862	-0.913	76.234	-0.006	-0.006	0.000	0.000	0.000	0.000
351	A	421	ASP	-1	-0.886	-0.939	72.018	-0.007	-0.007	0.000	0.000	0.000	0.000
352	A	422	LEU	0	-0.012	-0.002	70.800	0.000	0.000	0.000	0.000	0.000	0.000
353	A	423	SER	0	0.076	0.043	69.786	0.000	0.000	0.000	0.000	0.000	0.000
354	A	424	THR	0	0.029	-0.004	63.168	0.000	0.000	0.000	0.000	0.000	0.000
355	A	425	GLU	-1	-0.982	-0.985	65.907	-0.008	-0.008	0.000	0.000	0.000	0.000
356	A	426	ASN	0	0.040	-0.002	67.254	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	427	GLU	-1	-0.853	-0.910	66.189	-0.009	-0.009	0.000	0.000	0.000	0.000
358	A	428	LYS	1	0.868	0.940	58.730	0.012	0.012	0.000	0.000	0.000	0.000
359	A	429	PHE	0	-0.084	-0.049	64.915	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	430	LEU	0	0.037	0.020	67.616	0.000	0.000	0.000	0.000	0.000	0.000
361	A	431	GLY	0	0.038	0.009	64.591	0.000	0.000	0.000	0.000	0.000	0.000
362	A	432	LYS	1	0.921	0.965	63.767	0.012	0.012	0.000	0.000	0.000	0.000
363	A	433	LEU	0	-0.011	-0.005	65.326	0.000	0.000	0.000	0.000	0.000	0.000
364	A	434	VAL	0	-0.012	-0.003	65.795	0.000	0.000	0.000	0.000	0.000	0.000
365	A	435	ARG	1	0.853	0.938	57.652	0.016	0.016	0.000	0.000	0.000	0.000
366	A	436	ASP	-1	-0.966	-0.974	64.301	-0.014	-0.014	0.000	0.000	0.000	0.000
367	A	437	LYS	1	0.891	0.945	66.651	0.011	0.011	0.000	0.000	0.000	0.000
368	A	438	TYR	0	-0.024	-0.033	67.276	0.000	0.000	0.000	0.000	0.000	0.000
369	A	439	ASP	-1	-0.950	-0.952	61.854	-0.018	-0.018	0.000	0.000	0.000	0.000
370	A	440	THR	0	0.022	0.005	61.460	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	441	ASP	-1	-0.829	-0.924	58.332	-0.016	-0.016	0.000	0.000	0.000	0.000
372	A	442	PHE	0	-0.041	-0.037	59.469	0.000	0.000	0.000	0.000	0.000	0.000
373	A	443	TYR	0	0.026	0.010	61.497	0.000	0.000	0.000	0.000	0.000	0.000
374	A	444	ILE	0	0.020	0.013	65.011	0.000	0.000	0.000	0.000	0.000	0.000
375	A	445	LEU	0	-0.014	0.006	67.408	0.000	0.000	0.000	0.000	0.000	0.000
376	A	446	ASP	-1	-0.768	-0.911	70.317	-0.009	-0.009	0.000	0.000	0.000	0.000
377	A	447	LYS	1	0.790	0.908	72.867	0.008	0.008	0.000	0.000	0.000	0.000
378	A	448	PHE	0	0.044	0.030	70.118	0.000	0.000	0.000	0.000	0.000	0.000
379	A	449	PRO	0	0.003	0.014	75.830	0.000	0.000	0.000	0.000	0.000	0.000
380	A	450	LEU	0	0.004	-0.017	77.682	0.000	0.000	0.000	0.000	0.000	0.000
381	A	451	GLU	-1	-1.017	-1.016	78.621	-0.005	-0.005	0.000	0.000	0.000	0.000
382	A	452	ILE	0	-0.007	0.024	73.783	0.000	0.000	0.000	0.000	0.000	0.000
383	A	453	ARG	1	0.806	0.917	69.485	0.007	0.007	0.000	0.000	0.000	0.000
384	A	454	PRO	0	0.008	-0.002	71.138	0.000	0.000	0.000	0.000	0.000	0.000
385	A	455	PHE	0	0.077	0.029	73.829	0.000	0.000	0.000	0.000	0.000	0.000
386	A	456	TYR	0	0.010	0.006	69.620	0.000	0.000	0.000	0.000	0.000	0.000
387	A	457	THR	0	-0.030	-0.024	74.608	0.000	0.000	0.000	0.000	0.000	0.000
388	A	458	MET	0	-0.021	0.002	75.931	0.000	0.000	0.000	0.000	0.000	0.000
389	A	459	PRO	0	-0.004	-0.015	78.396	0.000	0.000	0.000	0.000	0.000	0.000
390	A	460	ASP	-1	-0.822	-0.911	80.602	-0.007	-0.007	0.000	0.000	0.000	0.000
391	A	461	PRO	0	-0.033	-0.021	81.713	0.000	0.000	0.000	0.000	0.000	0.000
392	A	462	ALA	0	-0.007	-0.001	84.235	0.000	0.000	0.000	0.000	0.000	0.000
393	A	463	ASN	0	-0.029	-0.030	84.277	0.000	0.000	0.000	0.000	0.000	0.000
394	A	464	PRO	0	0.073	0.044	83.957	0.000	0.000	0.000	0.000	0.000	0.000
395	A	465	LYS	1	0.950	0.993	84.253	0.005	0.005	0.000	0.000	0.000	0.000
396	A	466	TYR	0	-0.032	-0.008	79.426	0.000	0.000	0.000	0.000	0.000	0.000
397	A	467	SER	0	0.020	0.000	76.906	0.000	0.000	0.000	0.000	0.000	0.000
398	A	468	ASN	0	0.016	0.011	75.839	0.000	0.000	0.000	0.000	0.000	0.000
399	A	469	SER	0	-0.008	-0.017	72.389	0.000	0.000	0.000	0.000	0.000	0.000
400	A	470	TYR	0	-0.064	-0.054	67.164	0.000	0.000	0.000	0.000	0.000	0.000
401	A	471	ASP	-1	-0.746	-0.859	66.687	-0.008	-0.008	0.000	0.000	0.000	0.000
402	A	472	PHE	0	-0.079	-0.036	62.323	0.000	0.000	0.000	0.000	0.000	0.000
403	A	473	PHE	0	0.034	0.008	62.440	0.000	0.000	0.000	0.000	0.000	0.000
404	A	474	MET	0	-0.038	-0.009	54.029	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	475	ARG	1	0.824	0.925	52.324	0.019	0.019	0.000	0.000	0.000	0.000
406	A	476	GLY	0	0.012	-0.010	59.306	0.000	0.000	0.000	0.000	0.000	0.000
407	A	477	GLU	-1	-0.908	-0.951	58.258	-0.010	-0.010	0.000	0.000	0.000	0.000
408	A	478	GLU	-1	-0.832	-0.893	61.023	-0.009	-0.009	0.000	0.000	0.000	0.000
409	A	479	ILE	0	-0.081	-0.060	57.399	0.000	0.000	0.000	0.000	0.000	0.000
410	A	480	LEU	0	-0.037	-0.013	59.858	0.000	0.000	0.000	0.000	0.000	0.000
411	A	481	SER	0	0.091	0.073	62.475	0.000	0.000	0.000	0.000	0.000	0.000
412	A	482	GLY	0	-0.026	-0.041	65.631	0.000	0.000	0.000	0.000	0.000	0.000
413	A	483	ALA	0	-0.014	-0.016	68.052	0.000	0.000	0.000	0.000	0.000	0.000
414	A	484	GLN	0	0.026	0.024	71.288	0.000	0.000	0.000	0.000	0.000	0.000
415	A	485	ARG	1	0.828	0.904	68.283	0.007	0.007	0.000	0.000	0.000	0.000
416	A	486	ILE	0	-0.038	-0.021	74.338	0.000	0.000	0.000	0.000	0.000	0.000
417	A	487	HIS	0	0.021	0.015	76.578	0.000	0.000	0.000	0.000	0.000	0.000
418	A	488	ASP	-1	-0.861	-0.915	77.961	-0.004	-0.004	0.000	0.000	0.000	0.000
419	A	489	HIS	0	0.069	0.023	81.579	0.000	0.000	0.000	0.000	0.000	0.000
420	A	490	ALA	0	-0.006	-0.004	82.500	0.000	0.000	0.000	0.000	0.000	0.000
421	A	491	LEU	0	0.037	0.005	82.431	0.000	0.000	0.000	0.000	0.000	0.000
422	A	492	LEU	0	0.016	0.007	77.432	0.000	0.000	0.000	0.000	0.000	0.000
423	A	493	GLN	0	0.040	-0.013	81.291	0.000	0.000	0.000	0.000	0.000	0.000
424	A	494	GLU	-1	-0.991	-0.974	83.476	-0.004	-0.004	0.000	0.000	0.000	0.000
425	A	495	ARG	1	0.956	0.963	80.548	0.005	0.005	0.000	0.000	0.000	0.000
426	A	496	MET	0	-0.019	0.006	78.785	0.000	0.000	0.000	0.000	0.000	0.000
427	A	497	LYS	1	0.962	0.988	81.107	0.003	0.003	0.000	0.000	0.000	0.000
428	A	498	ALA	0	-0.070	-0.020	83.595	0.000	0.000	0.000	0.000	0.000	0.000
429	A	499	HIS	0	-0.023	-0.019	77.863	0.000	0.000	0.000	0.000	0.000	0.000
430	A	500	GLY	0	-0.054	-0.011	80.686	0.000	0.000	0.000	0.000	0.000	0.000
431	A	501	LEU	0	-0.028	-0.009	76.956	0.000	0.000	0.000	0.000	0.000	0.000
432	A	502	SER	0	-0.020	-0.015	80.819	0.000	0.000	0.000	0.000	0.000	0.000
433	A	503	PRO	0	-0.048	-0.043	80.508	0.000	0.000	0.000	0.000	0.000	0.000
434	A	504	GLU	-1	-0.922	-0.963	80.403	-0.002	-0.002	0.000	0.000	0.000	0.000
435	A	505	ASP	-1	-0.922	-0.948	78.074	-0.001	-0.001	0.000	0.000	0.000	0.000
436	A	506	PRO	0	-0.042	-0.045	75.123	0.000	0.000	0.000	0.000	0.000	0.000
437	A	507	GLY	0	-0.028	-0.008	73.045	0.000	0.000	0.000	0.000	0.000	0.000
438	A	508	LEU	0	-0.016	-0.028	72.658	0.000	0.000	0.000	0.000	0.000	0.000
439	A	509	LYS	1	0.974	1.015	75.217	0.001	0.001	0.000	0.000	0.000	0.000
440	A	510	ASP	-1	-0.892	-0.944	73.340	-0.002	-0.002	0.000	0.000	0.000	0.000
441	A	511	TYR	0	-0.091	-0.059	71.877	0.000	0.000	0.000	0.000	0.000	0.000
442	A	512	CYS	0	-0.020	-0.025	74.337	0.000	0.000	0.000	0.000	0.000	0.000
443	A	513	ASP	-1	-0.865	-0.929	77.980	-0.003	-0.003	0.000	0.000	0.000	0.000
444	A	514	GLY	0	0.015	0.028	75.510	0.000	0.000	0.000	0.000	0.000	0.000
445	A	515	PHE	0	-0.002	-0.023	73.741	0.000	0.000	0.000	0.000	0.000	0.000
446	A	516	SER	0	-0.116	-0.057	78.360	0.000	0.000	0.000	0.000	0.000	0.000
447	A	517	TYR	0	-0.080	-0.044	76.657	0.000	0.000	0.000	0.000	0.000	0.000
448	A	518	GLY	0	-0.008	0.015	79.363	0.000	0.000	0.000	0.000	0.000	0.000
449	A	519	CYS	0	-0.005	-0.015	75.245	0.000	0.000	0.000	0.000	0.000	0.000
450	A	520	PRO	0	0.038	0.044	74.001	0.000	0.000	0.000	0.000	0.000	0.000
451	A	521	PRO	0	0.025	0.031	75.468	0.000	0.000	0.000	0.000	0.000	0.000
452	A	522	HIS	0	0.026	-0.012	70.935	0.000	0.000	0.000	0.000	0.000	0.000
453	A	523	ALA	0	0.005	0.004	70.442	0.000	0.000	0.000	0.000	0.000	0.000
454	A	524	GLY	0	0.066	0.045	66.629	0.000	0.000	0.000	0.000	0.000	0.000
455	A	525	GLY	0	-0.019	-0.006	64.429	0.000	0.000	0.000	0.000	0.000	0.000
456	A	526	GLY	0	0.051	0.046	61.015	0.000	0.000	0.000	0.000	0.000	0.000
457	A	527	ILE	0	-0.006	0.000	54.869	0.000	0.000	0.000	0.000	0.000	0.000
458	A	528	GLY	0	0.009	0.012	56.044	0.000	0.000	0.000	0.000	0.000	0.000
459	A	529	LEU	0	0.009	-0.012	48.510	-0.001	-0.001	0.000	0.000	0.000	0.000
460	A	530	GLU	-1	-0.814	-0.920	49.282	-0.012	-0.012	0.000	0.000	0.000	0.000
461	A	531	ARG	1	0.853	0.914	50.990	0.009	0.009	0.000	0.000	0.000	0.000
462	A	532	VAL	0	0.072	0.044	52.439	0.000	0.000	0.000	0.000	0.000	0.000
463	A	533	VAL	0	-0.006	0.002	46.767	-0.001	-0.001	0.000	0.000	0.000	0.000
464	A	534	MET	0	-0.069	-0.024	49.680	0.000	0.000	0.000	0.000	0.000	0.000
465	A	535	PHE	0	0.012	0.001	50.911	0.000	0.000	0.000	0.000	0.000	0.000
466	A	536	TYR	0	-0.011	-0.010	48.440	0.000	0.000	0.000	0.000	0.000	0.000
467	A	537	LEU	0	-0.025	-0.034	45.033	-0.001	-0.001	0.000	0.000	0.000	0.000
468	A	538	ASP	-1	-0.872	-0.921	48.422	-0.017	-0.017	0.000	0.000	0.000	0.000
469	A	539	LEU	0	-0.032	0.002	45.682	0.000	0.000	0.000	0.000	0.000	0.000
470	A	540	LYS	1	0.907	0.936	49.023	0.016	0.016	0.000	0.000	0.000	0.000
471	A	541	ASN	0	-0.005	0.003	49.511	0.001	0.001	0.000	0.000	0.000	0.000
472	A	542	ILE	0	0.115	0.052	49.640	-0.001	-0.001	0.000	0.000	0.000	0.000
473	A	543	ARG	1	0.812	0.890	48.004	0.006	0.006	0.000	0.000	0.000	0.000
474	A	544	ARG	1	0.880	0.937	45.210	0.013	0.013	0.000	0.000	0.000	0.000
475	A	545	ALA	0	0.019	0.027	44.830	-0.001	-0.001	0.000	0.000	0.000	0.000
476	A	546	SER	0	0.060	0.034	46.411	0.000	0.000	0.000	0.000	0.000	0.000
477	A	547	LEU	0	0.023	0.026	40.475	0.000	0.000	0.000	0.000	0.000	0.000
478	A	548	PHE	0	-0.021	-0.020	39.484	0.000	0.000	0.000	0.000	0.000	0.000
479	A	549	PRO	0	0.029	0.017	45.021	0.001	0.001	0.000	0.000	0.000	0.000
480	A	550	ARG	1	0.893	0.965	46.662	0.003	0.003	0.000	0.000	0.000	0.000
481	A	551	ASP	-1	-0.780	-0.892	51.337	-0.004	-0.004	0.000	0.000	0.000	0.000
482	A	552	PRO	0	0.044	0.014	54.269	0.001	0.001	0.000	0.000	0.000	0.000
483	A	553	LYS	1	0.864	0.947	54.201	0.001	0.001	0.000	0.000	0.000	0.000
484	A	554	ARG	1	0.824	0.926	45.994	0.002	0.002	0.000	0.000	0.000	0.000
485	A	555	LEU	0	0.061	0.018	50.206	-0.001	-0.001	0.000	0.000	0.000	0.000
486	A	556	ARG	1	0.897	0.945	44.487	-0.007	-0.007	0.000	0.000	0.000	0.000
487	A	557	PRO	0	0.071	0.058	41.575	-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)