FMO DATABASE

FMODB ID: YV7K2

Calculation Name: 1D5F-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1D5F

Chain ID: A

ChEMBL ID:

UniProt ID: Q05086

Base Structure: X-ray

Registration Date: 2023-09-23

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	350
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5540065.683968
FMO2-HF: Nuclear repulsion	5397208.308005
FMO2-HF: Total energy	-142857.375963
FMO2-MP2: Total energy	-143273.571921

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:497:ASN)

Summations of interaction energy for fragment #1(A:497:ASN)

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.
-6.74	-2.828	0.374	-1.469	-2.815	0.003

Interaction energy analysis for fragmet #1(A:497:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.028 / q_NPA : -0.023

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	499	TYR	0	-0.011	-0.032	3.166	2.098	4.161	0.319	-0.925	-1.456	0.001
4	A	500	LEU	0	0.021	0.048	3.949	0.918	1.043	0.004	-0.051	-0.078	0.000
5	A	501	ARG	1	0.895	0.936	3.381	-6.684	-5.782	0.024	-0.325	-0.601	0.002
6	A	502	LEU	0	0.007	0.014	6.355	-0.801	-0.801	0.000	0.000	0.000	0.000
7	A	503	LYS	1	0.923	0.974	9.510	-0.359	-0.359	0.000	0.000	0.000	0.000
8	A	504	VAL	0	0.003	-0.003	11.061	-0.167	-0.167	0.000	0.000	0.000	0.000
9	A	505	ARG	1	0.841	0.944	14.608	0.022	0.022	0.000	0.000	0.000	0.000
10	A	506	ARG	1	0.850	0.903	18.076	-0.311	-0.311	0.000	0.000	0.000	0.000
11	A	507	ASP	-1	-0.930	-0.952	21.215	0.105	0.105	0.000	0.000	0.000	0.000
12	A	508	HIS	0	-0.006	-0.016	20.051	-0.029	-0.029	0.000	0.000	0.000	0.000
13	A	509	ILE	0	0.057	0.044	18.257	0.006	0.006	0.000	0.000	0.000	0.000
14	A	510	ILE	0	0.004	-0.002	18.033	-0.013	-0.013	0.000	0.000	0.000	0.000
15	A	511	ASP	-1	-0.895	-0.943	18.810	-0.036	-0.036	0.000	0.000	0.000	0.000
16	A	512	ASP	-1	-0.797	-0.906	15.290	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	513	ALA	0	0.006	-0.014	13.643	-0.048	-0.048	0.000	0.000	0.000	0.000
18	A	514	LEU	0	-0.033	0.001	13.875	-0.054	-0.054	0.000	0.000	0.000	0.000
19	A	515	VAL	0	0.002	-0.012	14.003	-0.083	-0.083	0.000	0.000	0.000	0.000
20	A	516	ARG	1	0.846	0.934	4.155	0.849	0.922	-0.001	-0.001	-0.070	0.000
21	A	517	LEU	0	0.015	-0.020	10.430	-0.194	-0.194	0.000	0.000	0.000	0.000
22	A	518	GLU	-1	-0.925	-0.946	11.764	-0.446	-0.446	0.000	0.000	0.000	0.000
23	A	519	MET	0	0.007	0.001	9.746	-0.125	-0.125	0.000	0.000	0.000	0.000
24	A	520	ILE	0	-0.109	-0.045	6.963	-0.190	-0.190	0.000	0.000	0.000	0.000
25	A	521	ALA	0	0.037	-0.003	9.021	-0.057	-0.057	0.000	0.000	0.000	0.000
26	A	522	MET	0	-0.148	-0.059	11.892	0.094	0.094	0.000	0.000	0.000	0.000
27	A	523	GLU	-1	-0.940	-0.987	5.360	-4.775	-4.775	0.000	0.000	0.000	0.000
28	A	524	ASN	0	0.018	0.005	6.241	0.795	0.795	0.000	0.000	0.000	0.000
29	A	525	PRO	0	0.023	0.038	8.066	-0.096	-0.096	0.000	0.000	0.000	0.000
30	A	526	ALA	0	-0.054	-0.024	7.600	0.230	0.230	0.000	0.000	0.000	0.000
31	A	527	ASP	-1	-0.881	-0.957	4.407	-3.685	-3.388	0.000	-0.076	-0.221	0.000
32	A	528	LEU	0	0.001	0.005	6.725	0.592	0.592	0.000	0.000	0.000	0.000
33	A	529	LYS	1	0.831	0.915	9.906	0.136	0.136	0.000	0.000	0.000	0.000
34	A	530	LYS	1	0.828	0.937	2.986	0.727	1.179	0.028	-0.091	-0.389	0.000
35	A	531	GLN	0	-0.007	-0.009	8.562	0.053	0.053	0.000	0.000	0.000	0.000
36	A	532	LEU	0	0.040	0.034	8.038	0.556	0.556	0.000	0.000	0.000	0.000
37	A	533	TYR	0	0.008	0.036	7.095	0.131	0.131	0.000	0.000	0.000	0.000
38	A	534	VAL	0	-0.003	0.003	8.880	0.181	0.181	0.000	0.000	0.000	0.000
39	A	535	GLU	-1	-0.914	-0.974	8.802	1.896	1.896	0.000	0.000	0.000	0.000
40	A	536	PHE	0	0.051	0.017	12.512	-0.085	-0.085	0.000	0.000	0.000	0.000
41	A	537	GLU	-1	-0.954	-0.994	15.746	0.179	0.179	0.000	0.000	0.000	0.000
42	A	538	GLY	0	-0.026	-0.003	16.583	-0.044	-0.044	0.000	0.000	0.000	0.000
43	A	539	GLU	-1	-0.879	-0.936	17.870	0.340	0.340	0.000	0.000	0.000	0.000
44	A	540	GLN	0	-0.036	-0.014	16.459	0.073	0.073	0.000	0.000	0.000	0.000
45	A	541	GLY	0	0.028	-0.003	15.553	-0.069	-0.069	0.000	0.000	0.000	0.000
46	A	542	VAL	0	-0.045	-0.017	12.508	0.099	0.099	0.000	0.000	0.000	0.000
47	A	543	ASP	-1	-0.699	-0.823	11.570	0.817	0.817	0.000	0.000	0.000	0.000
48	A	544	GLU	-1	-1.004	-0.998	12.694	0.655	0.655	0.000	0.000	0.000	0.000
49	A	545	GLY	0	-0.001	-0.008	14.674	-0.079	-0.079	0.000	0.000	0.000	0.000
50	A	546	GLY	0	0.015	-0.007	15.929	-0.057	-0.057	0.000	0.000	0.000	0.000
51	A	547	VAL	0	0.050	0.027	14.629	-0.059	-0.059	0.000	0.000	0.000	0.000
52	A	548	SER	0	-0.061	-0.096	13.036	-0.035	-0.035	0.000	0.000	0.000	0.000
53	A	549	LYS	1	0.784	0.908	15.302	-0.337	-0.337	0.000	0.000	0.000	0.000
54	A	550	GLU	-1	-0.850	-0.927	18.891	0.278	0.278	0.000	0.000	0.000	0.000
55	A	551	PHE	0	-0.002	0.005	15.196	-0.038	-0.038	0.000	0.000	0.000	0.000
56	A	552	PHE	0	-0.010	-0.025	15.384	-0.046	-0.046	0.000	0.000	0.000	0.000
57	A	553	GLN	0	-0.051	-0.049	19.627	-0.027	-0.027	0.000	0.000	0.000	0.000
58	A	554	LEU	0	0.049	0.018	20.660	-0.025	-0.025	0.000	0.000	0.000	0.000
59	A	555	VAL	0	0.003	0.011	18.612	-0.029	-0.029	0.000	0.000	0.000	0.000
60	A	556	VAL	0	-0.081	-0.053	21.925	-0.027	-0.027	0.000	0.000	0.000	0.000
61	A	557	GLU	-1	-0.955	-0.969	24.430	0.083	0.083	0.000	0.000	0.000	0.000
62	A	558	GLU	-1	-0.826	-0.919	24.072	0.079	0.079	0.000	0.000	0.000	0.000
63	A	559	ILE	0	-0.042	-0.027	23.333	-0.017	-0.017	0.000	0.000	0.000	0.000
64	A	560	PHE	0	-0.086	-0.058	25.987	-0.015	-0.015	0.000	0.000	0.000	0.000
65	A	561	ASN	0	0.023	0.020	29.588	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	562	PRO	0	-0.028	-0.033	31.535	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	563	ASP	-1	-0.892	-0.929	32.204	0.031	0.031	0.000	0.000	0.000	0.000
68	A	564	ILE	0	-0.073	-0.030	26.539	-0.010	-0.010	0.000	0.000	0.000	0.000
69	A	565	GLY	0	0.017	0.002	30.901	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	566	MET	0	-0.058	-0.016	25.660	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	567	PHE	0	-0.022	-0.035	27.981	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	568	THR	0	-0.016	0.000	33.107	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	569	TYR	0	0.013	0.008	35.642	0.003	0.003	0.000	0.000	0.000	0.000
74	A	570	ASP	-1	-0.868	-0.925	37.410	0.023	0.023	0.000	0.000	0.000	0.000
75	A	571	GLU	-1	-0.896	-0.973	40.331	0.041	0.041	0.000	0.000	0.000	0.000
76	A	572	SER	0	-0.079	-0.030	42.205	0.004	0.004	0.000	0.000	0.000	0.000
77	A	573	THR	0	-0.047	-0.026	39.968	0.003	0.003	0.000	0.000	0.000	0.000
78	A	574	LYS	1	0.911	0.957	37.671	-0.048	-0.048	0.000	0.000	0.000	0.000
79	A	575	LEU	0	-0.029	-0.003	35.261	0.006	0.006	0.000	0.000	0.000	0.000
80	A	576	PHE	0	0.045	0.020	32.349	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	577	TRP	0	-0.040	-0.026	33.998	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	578	PHE	0	0.020	-0.009	28.662	0.001	0.001	0.000	0.000	0.000	0.000
83	A	579	ASN	0	0.080	0.050	33.279	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	580	PRO	0	-0.052	-0.045	34.552	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	581	SER	0	-0.008	-0.015	36.572	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	582	SER	0	-0.025	0.010	30.968	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	583	PHE	0	-0.057	-0.018	32.139	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	584	GLU	-1	-0.864	-0.936	29.492	-0.081	-0.081	0.000	0.000	0.000	0.000
89	A	585	THR	0	0.062	0.032	27.029	0.000	0.000	0.000	0.000	0.000	0.000
90	A	586	GLU	-1	-1.006	-1.017	26.237	-0.084	-0.084	0.000	0.000	0.000	0.000
91	A	587	GLY	0	-0.029	-0.013	22.251	-0.021	-0.021	0.000	0.000	0.000	0.000
92	A	588	GLN	0	0.129	0.049	21.391	-0.012	-0.012	0.000	0.000	0.000	0.000
93	A	589	PHE	0	-0.001	0.002	23.273	0.018	0.018	0.000	0.000	0.000	0.000
94	A	590	THR	0	-0.053	-0.039	19.298	0.013	0.013	0.000	0.000	0.000	0.000
95	A	591	LEU	0	0.072	0.050	17.365	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	592	ILE	0	0.064	0.042	19.253	0.026	0.026	0.000	0.000	0.000	0.000
97	A	593	GLY	0	-0.018	-0.002	21.388	0.016	0.016	0.000	0.000	0.000	0.000
98	A	594	ILE	0	0.016	0.002	14.849	0.010	0.010	0.000	0.000	0.000	0.000
99	A	595	VAL	0	-0.048	-0.009	17.188	0.040	0.040	0.000	0.000	0.000	0.000
100	A	596	LEU	0	-0.014	-0.021	18.374	0.030	0.030	0.000	0.000	0.000	0.000
101	A	597	GLY	0	-0.007	-0.002	18.189	0.009	0.009	0.000	0.000	0.000	0.000
102	A	598	LEU	0	0.027	-0.012	12.258	0.024	0.024	0.000	0.000	0.000	0.000
103	A	599	ALA	0	-0.018	-0.007	15.829	0.044	0.044	0.000	0.000	0.000	0.000
104	A	600	ILE	0	-0.016	0.001	18.582	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	601	TYR	0	-0.057	-0.028	14.720	-0.029	-0.029	0.000	0.000	0.000	0.000
106	A	602	ASN	0	-0.014	0.014	13.333	0.052	0.052	0.000	0.000	0.000	0.000
107	A	603	ASN	0	-0.012	0.006	16.694	-0.055	-0.055	0.000	0.000	0.000	0.000
108	A	604	CYS	0	-0.026	-0.015	18.797	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	605	ILE	0	-0.040	-0.005	20.531	-0.012	-0.012	0.000	0.000	0.000	0.000
110	A	606	LEU	0	-0.008	-0.011	20.816	0.010	0.010	0.000	0.000	0.000	0.000
111	A	607	ASP	-1	-0.834	-0.907	24.461	0.111	0.111	0.000	0.000	0.000	0.000
112	A	608	VAL	0	-0.015	0.001	25.371	-0.012	-0.012	0.000	0.000	0.000	0.000
113	A	609	HIS	1	0.845	0.910	28.264	-0.090	-0.090	0.000	0.000	0.000	0.000
114	A	610	PHE	0	0.041	0.013	27.270	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	611	PRO	0	0.021	0.046	32.541	0.002	0.002	0.000	0.000	0.000	0.000
116	A	612	MET	0	0.083	0.020	34.527	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	613	VAL	0	-0.012	-0.011	34.362	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	614	VAL	0	0.019	0.034	29.553	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	615	TYR	0	0.096	0.038	27.584	-0.008	-0.008	0.000	0.000	0.000	0.000
120	A	616	ARG	1	0.941	0.975	30.921	-0.012	-0.012	0.000	0.000	0.000	0.000
121	A	617	LYS	1	0.865	0.918	32.327	0.017	0.017	0.000	0.000	0.000	0.000
122	A	618	LEU	0	-0.014	0.002	25.780	-0.012	-0.012	0.000	0.000	0.000	0.000
123	A	619	MET	0	-0.084	-0.019	28.118	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	620	GLY	0	-0.056	-0.022	29.989	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	621	LYS	1	0.857	0.933	31.506	0.008	0.008	0.000	0.000	0.000	0.000
126	A	622	LYS	1	0.974	0.984	35.066	0.039	0.039	0.000	0.000	0.000	0.000
127	A	623	GLY	0	-0.006	-0.002	37.689	0.004	0.004	0.000	0.000	0.000	0.000
128	A	624	THR	0	-0.070	-0.063	39.180	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	625	PHE	0	0.134	0.039	42.870	0.002	0.002	0.000	0.000	0.000	0.000
130	A	626	ARG	1	0.955	0.964	44.379	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	627	ASP	-1	-0.807	-0.884	39.820	0.007	0.007	0.000	0.000	0.000	0.000
132	A	628	LEU	0	-0.029	-0.014	41.233	0.003	0.003	0.000	0.000	0.000	0.000
133	A	629	GLY	0	-0.025	0.006	43.299	0.001	0.001	0.000	0.000	0.000	0.000
134	A	630	ASP	-1	-0.865	-0.930	39.639	0.031	0.031	0.000	0.000	0.000	0.000
135	A	631	SER	0	-0.051	-0.034	38.490	0.000	0.000	0.000	0.000	0.000	0.000
136	A	632	HIS	1	0.830	0.907	39.390	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	633	PRO	0	0.112	0.072	42.694	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	634	VAL	0	0.058	0.017	45.774	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	635	LEU	0	-0.001	0.001	45.117	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	636	TYR	0	0.022	-0.004	46.264	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	637	GLN	0	0.022	0.006	48.195	0.001	0.001	0.000	0.000	0.000	0.000
142	A	638	SER	0	0.032	0.041	51.285	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	639	LEU	0	-0.032	-0.021	48.163	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	640	LYS	1	0.811	0.897	51.541	-0.012	-0.012	0.000	0.000	0.000	0.000
145	A	641	ASP	-1	-0.876	-0.944	53.133	0.008	0.008	0.000	0.000	0.000	0.000
146	A	642	LEU	0	-0.036	-0.008	55.023	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	643	LEU	0	-0.097	-0.060	52.334	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	644	GLU	-1	-0.907	-0.946	55.899	0.009	0.009	0.000	0.000	0.000	0.000
149	A	645	TYR	0	-0.147	-0.117	58.857	0.001	0.001	0.000	0.000	0.000	0.000
150	A	646	GLU	-1	-0.935	-0.985	61.546	0.004	0.004	0.000	0.000	0.000	0.000
151	A	647	GLY	0	-0.027	0.005	64.861	0.000	0.000	0.000	0.000	0.000	0.000
152	A	648	ASN	0	-0.012	-0.013	66.042	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	649	VAL	0	0.015	-0.019	60.550	0.000	0.000	0.000	0.000	0.000	0.000
154	A	650	GLU	-1	-0.985	-0.985	63.806	-0.009	-0.009	0.000	0.000	0.000	0.000
155	A	651	ASP	-1	-0.969	-0.984	65.063	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	652	ASP	-1	-0.797	-0.814	65.606	0.000	0.000	0.000	0.000	0.000	0.000
157	A	653	MET	0	-0.105	-0.055	58.517	0.001	0.001	0.000	0.000	0.000	0.000
158	A	654	MET	0	0.004	0.011	62.739	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	655	ILE	0	-0.009	-0.001	56.982	0.000	0.000	0.000	0.000	0.000	0.000
160	A	656	THR	0	0.039	0.017	57.480	0.000	0.000	0.000	0.000	0.000	0.000
161	A	657	PHE	0	-0.038	-0.022	52.939	0.001	0.001	0.000	0.000	0.000	0.000
162	A	658	GLN	0	-0.056	-0.020	52.816	0.000	0.000	0.000	0.000	0.000	0.000
163	A	659	ILE	0	-0.017	-0.004	47.529	0.002	0.002	0.000	0.000	0.000	0.000
164	A	660	SER	0	0.021	0.004	50.397	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	661	GLN	0	-0.024	0.005	43.448	0.000	0.000	0.000	0.000	0.000	0.000
166	A	662	THR	0	-0.032	-0.031	46.946	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	663	ASP	-1	-0.840	-0.902	45.148	-0.014	-0.014	0.000	0.000	0.000	0.000
168	A	664	LEU	0	0.036	0.021	41.695	0.002	0.002	0.000	0.000	0.000	0.000
169	A	665	PHE	0	-0.059	-0.053	45.226	0.002	0.002	0.000	0.000	0.000	0.000
170	A	666	GLY	0	-0.008	0.009	48.479	0.000	0.000	0.000	0.000	0.000	0.000
171	A	667	ASN	0	-0.069	-0.039	48.728	0.000	0.000	0.000	0.000	0.000	0.000
172	A	668	PRO	0	-0.001	0.022	48.774	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	669	MET	0	0.028	0.010	44.475	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	670	MET	0	-0.048	-0.024	49.028	0.001	0.001	0.000	0.000	0.000	0.000
175	A	671	TYR	0	0.031	0.004	44.336	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	672	ASP	-1	-0.844	-0.922	49.029	-0.022	-0.022	0.000	0.000	0.000	0.000
177	A	673	LEU	0	-0.098	-0.038	47.490	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	674	LYS	1	0.819	0.881	49.721	0.021	0.021	0.000	0.000	0.000	0.000
179	A	675	GLU	-1	-0.988	-0.996	51.972	-0.031	-0.031	0.000	0.000	0.000	0.000
180	A	676	ASN	0	0.052	0.029	53.732	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	677	GLY	0	-0.006	-0.028	54.632	0.001	0.001	0.000	0.000	0.000	0.000
182	A	678	ASP	-1	-0.822	-0.896	55.834	-0.020	-0.020	0.000	0.000	0.000	0.000
183	A	679	LYS	1	0.898	0.948	58.201	0.015	0.015	0.000	0.000	0.000	0.000
184	A	680	ILE	0	-0.029	-0.010	56.915	0.000	0.000	0.000	0.000	0.000	0.000
185	A	681	PRO	0	0.041	-0.006	59.091	0.000	0.000	0.000	0.000	0.000	0.000
186	A	682	ILE	0	-0.018	0.007	55.571	0.000	0.000	0.000	0.000	0.000	0.000
187	A	683	THR	0	0.069	0.031	59.649	0.001	0.001	0.000	0.000	0.000	0.000
188	A	684	ASN	0	0.018	-0.011	60.423	0.000	0.000	0.000	0.000	0.000	0.000
189	A	685	GLU	-1	-0.935	-0.970	60.599	-0.008	-0.008	0.000	0.000	0.000	0.000
190	A	686	ASN	0	0.038	0.036	57.393	0.000	0.000	0.000	0.000	0.000	0.000
191	A	687	ARG	1	0.868	0.948	55.763	0.001	0.001	0.000	0.000	0.000	0.000
192	A	688	LYS	1	0.999	1.003	53.711	0.004	0.004	0.000	0.000	0.000	0.000
193	A	689	GLU	-1	-0.855	-0.905	52.099	-0.019	-0.019	0.000	0.000	0.000	0.000
194	A	690	PHE	0	0.024	0.010	51.172	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	691	VAL	0	0.033	0.013	49.534	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	692	ASN	0	-0.045	-0.037	47.752	0.002	0.002	0.000	0.000	0.000	0.000
197	A	693	LEU	0	-0.031	-0.015	46.487	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	694	TYR	0	-0.006	-0.009	46.239	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	695	SER	0	0.003	-0.006	44.425	0.002	0.002	0.000	0.000	0.000	0.000
200	A	696	ASP	-1	-0.897	-0.949	41.732	-0.028	-0.028	0.000	0.000	0.000	0.000
201	A	697	TYR	0	-0.048	-0.048	41.193	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	698	ILE	0	0.039	0.015	40.913	0.002	0.002	0.000	0.000	0.000	0.000
203	A	699	LEU	0	-0.037	-0.006	38.420	0.002	0.002	0.000	0.000	0.000	0.000
204	A	700	ASN	0	-0.122	-0.055	36.667	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	701	LYS	1	0.966	0.997	36.543	0.029	0.029	0.000	0.000	0.000	0.000
206	A	702	SER	0	0.013	0.000	37.545	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	703	VAL	0	0.031	0.048	33.997	0.000	0.000	0.000	0.000	0.000	0.000
208	A	704	GLU	-1	-0.959	-0.978	32.897	-0.072	-0.072	0.000	0.000	0.000	0.000
209	A	705	LYS	1	0.947	0.966	30.900	0.089	0.089	0.000	0.000	0.000	0.000
210	A	706	GLN	0	0.097	0.058	29.174	-0.014	-0.014	0.000	0.000	0.000	0.000
211	A	707	PHE	0	0.002	0.000	28.265	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	708	LYS	1	0.949	0.973	27.255	0.116	0.116	0.000	0.000	0.000	0.000
213	A	709	ALA	0	0.008	0.012	24.879	-0.011	-0.011	0.000	0.000	0.000	0.000
214	A	710	PHE	0	0.095	0.041	23.653	-0.010	-0.010	0.000	0.000	0.000	0.000
215	A	711	ARG	1	0.858	0.931	23.774	0.057	0.057	0.000	0.000	0.000	0.000
216	A	712	ARG	1	0.899	0.947	19.924	0.205	0.205	0.000	0.000	0.000	0.000
217	A	713	GLY	0	0.089	0.045	19.256	-0.017	-0.017	0.000	0.000	0.000	0.000
218	A	714	PHE	0	-0.005	0.010	18.912	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	715	HIS	0	-0.085	-0.069	19.601	0.015	0.015	0.000	0.000	0.000	0.000
220	A	716	MET	0	-0.073	-0.041	15.983	-0.027	-0.027	0.000	0.000	0.000	0.000
221	A	717	VAL	0	0.003	0.026	13.566	-0.049	-0.049	0.000	0.000	0.000	0.000
222	A	718	THR	0	-0.005	-0.014	15.372	0.056	0.056	0.000	0.000	0.000	0.000
223	A	719	ASN	0	-0.042	-0.015	15.600	0.024	0.024	0.000	0.000	0.000	0.000
224	A	720	GLU	-1	-0.922	-0.942	17.321	-0.158	-0.158	0.000	0.000	0.000	0.000
225	A	721	SER	0	-0.062	-0.028	19.273	0.012	0.012	0.000	0.000	0.000	0.000
226	A	722	PRO	0	-0.050	-0.020	21.202	0.013	0.013	0.000	0.000	0.000	0.000
227	A	723	LEU	0	0.072	0.042	23.752	0.011	0.011	0.000	0.000	0.000	0.000
228	A	724	LYS	1	0.940	0.972	25.995	0.010	0.010	0.000	0.000	0.000	0.000
229	A	725	TYR	0	-0.069	-0.062	26.717	0.002	0.002	0.000	0.000	0.000	0.000
230	A	726	LEU	0	0.055	0.057	25.958	0.008	0.008	0.000	0.000	0.000	0.000
231	A	727	PHE	0	-0.048	-0.034	30.125	-0.008	-0.008	0.000	0.000	0.000	0.000
232	A	728	ARG	1	0.880	0.942	33.320	-0.039	-0.039	0.000	0.000	0.000	0.000
233	A	729	PRO	0	0.004	-0.001	32.498	0.002	0.002	0.000	0.000	0.000	0.000
234	A	730	GLU	-1	-0.772	-0.907	31.918	0.042	0.042	0.000	0.000	0.000	0.000
235	A	731	GLU	-1	-0.909	-0.969	30.147	0.057	0.057	0.000	0.000	0.000	0.000
236	A	732	ILE	0	-0.006	-0.013	26.342	0.007	0.007	0.000	0.000	0.000	0.000
237	A	733	GLU	-1	-0.910	-0.953	27.318	0.074	0.074	0.000	0.000	0.000	0.000
238	A	734	LEU	0	-0.046	-0.023	28.783	0.010	0.010	0.000	0.000	0.000	0.000
239	A	735	LEU	0	-0.048	-0.015	23.504	0.013	0.013	0.000	0.000	0.000	0.000
240	A	736	ILE	0	0.033	0.019	23.233	0.016	0.016	0.000	0.000	0.000	0.000
241	A	737	CYS	0	-0.004	0.014	24.939	0.009	0.009	0.000	0.000	0.000	0.000
242	A	738	GLY	0	0.069	0.028	27.158	0.003	0.003	0.000	0.000	0.000	0.000
243	A	739	SER	0	-0.047	-0.033	28.282	-0.016	-0.016	0.000	0.000	0.000	0.000
244	A	740	ARG	1	0.925	0.947	31.541	-0.079	-0.079	0.000	0.000	0.000	0.000
245	A	741	ASN	0	0.010	0.008	32.464	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	742	LEU	0	0.027	-0.016	34.123	0.003	0.003	0.000	0.000	0.000	0.000
247	A	743	ASP	-1	-0.930	-0.968	33.907	0.119	0.119	0.000	0.000	0.000	0.000
248	A	744	PHE	0	0.058	0.025	34.695	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	745	GLN	0	0.082	0.047	35.620	0.008	0.008	0.000	0.000	0.000	0.000
250	A	746	ALA	0	0.057	0.011	32.512	0.002	0.002	0.000	0.000	0.000	0.000
251	A	747	LEU	0	-0.103	-0.046	30.559	0.011	0.011	0.000	0.000	0.000	0.000
252	A	748	GLU	-1	-0.884	-0.943	32.330	0.127	0.127	0.000	0.000	0.000	0.000
253	A	749	GLU	-1	-0.946	-0.957	32.089	0.147	0.147	0.000	0.000	0.000	0.000
254	A	750	THR	0	-0.100	-0.055	27.429	0.010	0.010	0.000	0.000	0.000	0.000
255	A	751	THR	0	-0.037	-0.045	28.068	0.017	0.017	0.000	0.000	0.000	0.000
256	A	752	GLU	-1	-0.946	-0.971	26.869	0.204	0.204	0.000	0.000	0.000	0.000
257	A	753	TYR	0	-0.027	-0.017	29.713	-0.010	-0.010	0.000	0.000	0.000	0.000
258	A	754	ASP	-1	-0.871	-0.940	29.471	0.228	0.228	0.000	0.000	0.000	0.000
259	A	755	GLY	0	0.019	0.008	31.582	-0.011	-0.011	0.000	0.000	0.000	0.000
260	A	756	GLY	0	-0.041	-0.036	34.071	-0.011	-0.011	0.000	0.000	0.000	0.000
261	A	757	TYR	0	-0.031	0.000	35.195	-0.010	-0.010	0.000	0.000	0.000	0.000
262	A	758	THR	0	-0.022	-0.015	34.865	-0.008	-0.008	0.000	0.000	0.000	0.000
263	A	759	ARG	1	1.027	1.004	34.978	-0.138	-0.138	0.000	0.000	0.000	0.000
264	A	760	ASP	-1	-0.896	-0.916	36.880	0.110	0.110	0.000	0.000	0.000	0.000
265	A	761	SER	0	0.045	0.001	40.027	0.002	0.002	0.000	0.000	0.000	0.000
266	A	762	VAL	0	-0.034	0.003	42.173	0.001	0.001	0.000	0.000	0.000	0.000
267	A	763	LEU	0	0.082	0.048	40.369	0.000	0.000	0.000	0.000	0.000	0.000
268	A	764	ILE	0	0.043	0.020	36.918	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	765	ARG	1	0.823	0.887	40.253	-0.101	-0.101	0.000	0.000	0.000	0.000
270	A	766	GLU	-1	-0.865	-0.951	42.660	0.084	0.084	0.000	0.000	0.000	0.000
271	A	767	PHE	0	0.029	-0.007	36.366	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	768	TRP	0	0.031	0.048	34.342	-0.004	-0.004	0.000	0.000	0.000	0.000
273	A	769	GLU	-1	-0.879	-0.912	40.796	0.080	0.080	0.000	0.000	0.000	0.000
274	A	770	ILE	0	-0.075	-0.036	43.236	-0.004	-0.004	0.000	0.000	0.000	0.000
275	A	771	VAL	0	0.009	0.022	37.710	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	772	HIS	0	-0.011	-0.016	38.388	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	773	SER	0	-0.172	-0.100	42.248	-0.004	-0.004	0.000	0.000	0.000	0.000
278	A	774	PHE	0	-0.013	-0.013	40.761	-0.004	-0.004	0.000	0.000	0.000	0.000
279	A	775	THR	0	0.031	0.004	43.610	0.002	0.002	0.000	0.000	0.000	0.000
280	A	776	ASP	-1	-0.862	-0.942	41.377	0.083	0.083	0.000	0.000	0.000	0.000
281	A	777	GLU	-1	-0.979	-0.987	40.532	0.071	0.071	0.000	0.000	0.000	0.000
282	A	778	GLN	0	0.050	0.024	40.784	0.004	0.004	0.000	0.000	0.000	0.000
283	A	779	LYS	1	0.848	0.938	38.247	-0.089	-0.089	0.000	0.000	0.000	0.000
284	A	780	ARG	1	0.903	0.947	36.256	-0.086	-0.086	0.000	0.000	0.000	0.000
285	A	781	LEU	0	0.043	0.029	35.846	0.005	0.005	0.000	0.000	0.000	0.000
286	A	782	PHE	0	0.006	-0.003	33.450	0.004	0.004	0.000	0.000	0.000	0.000
287	A	783	LEU	0	-0.003	0.013	31.372	0.008	0.008	0.000	0.000	0.000	0.000
288	A	784	GLN	0	0.003	0.066	31.221	0.009	0.009	0.000	0.000	0.000	0.000
289	A	785	PHE	0	-0.018	0.018	32.111	0.005	0.005	0.000	0.000	0.000	0.000
290	A	786	THR	0	0.006	0.037	29.711	0.006	0.006	0.000	0.000	0.000	0.000
291	A	787	THR	0	-0.080	-0.109	27.181	0.017	0.017	0.000	0.000	0.000	0.000
292	A	788	GLY	0	0.000	-0.014	26.972	-0.004	-0.004	0.000	0.000	0.000	0.000
293	A	789	THR	0	0.007	0.017	27.552	-0.012	-0.012	0.000	0.000	0.000	0.000
294	A	790	ASP	-1	-0.840	-0.936	30.301	0.109	0.109	0.000	0.000	0.000	0.000
295	A	791	ARG	1	0.833	0.933	29.566	-0.105	-0.105	0.000	0.000	0.000	0.000
296	A	792	ALA	0	0.015	0.001	29.041	0.010	0.010	0.000	0.000	0.000	0.000
297	A	793	PRO	0	0.045	0.041	23.935	-0.010	-0.010	0.000	0.000	0.000	0.000
298	A	794	VAL	0	-0.003	-0.010	23.956	-0.014	-0.014	0.000	0.000	0.000	0.000
299	A	795	GLY	0	-0.007	-0.025	24.978	0.019	0.019	0.000	0.000	0.000	0.000
300	A	796	GLY	0	0.012	0.010	27.470	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	797	LEU	0	0.022	0.012	28.230	0.014	0.014	0.000	0.000	0.000	0.000
302	A	798	GLY	0	0.063	0.050	28.586	0.012	0.012	0.000	0.000	0.000	0.000
303	A	799	LYS	1	0.872	0.931	23.640	-0.213	-0.213	0.000	0.000	0.000	0.000
304	A	800	LEU	0	-0.036	-0.023	23.928	0.025	0.025	0.000	0.000	0.000	0.000
305	A	801	LYS	1	0.905	0.973	20.430	-0.338	-0.338	0.000	0.000	0.000	0.000
306	A	802	MET	0	0.013	0.023	25.555	0.008	0.008	0.000	0.000	0.000	0.000
307	A	803	ILE	0	0.061	0.033	24.912	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	804	ILE	0	-0.005	0.024	28.988	-0.007	-0.007	0.000	0.000	0.000	0.000
309	A	805	ALA	0	0.025	0.009	30.996	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	806	LYS	1	0.847	0.943	33.066	-0.131	-0.131	0.000	0.000	0.000	0.000
311	A	807	ASN	0	-0.063	-0.044	34.873	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	808	GLY	0	0.011	0.010	37.199	-0.005	-0.005	0.000	0.000	0.000	0.000
313	A	809	PRO	0	0.005	-0.013	40.431	0.000	0.000	0.000	0.000	0.000	0.000
314	A	810	ASP	-1	-0.748	-0.871	43.940	0.080	0.080	0.000	0.000	0.000	0.000
315	A	811	THR	0	-0.029	0.016	43.101	-0.003	-0.003	0.000	0.000	0.000	0.000
316	A	812	GLU	-1	-0.846	-0.941	45.868	0.071	0.071	0.000	0.000	0.000	0.000
317	A	813	ARG	1	0.892	0.954	37.978	-0.110	-0.110	0.000	0.000	0.000	0.000
318	A	814	LEU	0	0.000	0.012	40.895	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	815	PRO	0	-0.007	-0.005	37.218	0.003	0.003	0.000	0.000	0.000	0.000
320	A	816	THR	0	-0.026	-0.012	34.226	0.000	0.000	0.000	0.000	0.000	0.000
321	A	817	SER	0	-0.012	-0.051	30.656	0.002	0.002	0.000	0.000	0.000	0.000
322	A	818	HIS	0	0.058	0.063	26.123	-0.010	-0.010	0.000	0.000	0.000	0.000
323	A	819	THR	0	0.104	0.051	26.466	0.026	0.026	0.000	0.000	0.000	0.000
324	A	820	CYS	0	-0.053	-0.015	21.333	0.002	0.002	0.000	0.000	0.000	0.000
325	A	821	PHE	0	0.041	0.020	19.326	0.033	0.033	0.000	0.000	0.000	0.000
326	A	822	ASN	0	-0.027	-0.004	23.586	-0.020	-0.020	0.000	0.000	0.000	0.000
327	A	823	VAL	0	0.039	0.015	25.999	-0.007	-0.007	0.000	0.000	0.000	0.000
328	A	824	LEU	0	-0.018	-0.027	28.520	-0.010	-0.010	0.000	0.000	0.000	0.000
329	A	825	LEU	0	-0.051	-0.025	31.619	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	826	LEU	0	0.053	-0.007	33.954	-0.010	-0.010	0.000	0.000	0.000	0.000
331	A	827	PRO	0	-0.025	0.003	37.366	0.002	0.002	0.000	0.000	0.000	0.000
332	A	828	GLU	-1	-0.855	-0.923	40.266	0.107	0.107	0.000	0.000	0.000	0.000
333	A	829	TYR	0	-0.078	-0.073	41.462	-0.003	-0.003	0.000	0.000	0.000	0.000
334	A	830	SER	0	-0.038	-0.018	45.199	0.000	0.000	0.000	0.000	0.000	0.000
335	A	831	SER	0	0.006	-0.007	47.584	-0.004	-0.004	0.000	0.000	0.000	0.000
336	A	832	LYS	1	0.896	0.963	46.694	-0.077	-0.077	0.000	0.000	0.000	0.000
337	A	833	GLU	-1	-0.903	-0.975	47.288	0.072	0.072	0.000	0.000	0.000	0.000
338	A	834	LYS	1	0.837	0.912	47.253	-0.077	-0.077	0.000	0.000	0.000	0.000
339	A	835	LEU	0	0.005	0.027	40.881	0.002	0.002	0.000	0.000	0.000	0.000
340	A	836	LYS	1	0.980	0.987	43.921	-0.072	-0.072	0.000	0.000	0.000	0.000
341	A	837	GLU	-1	-0.812	-0.868	45.396	0.075	0.075	0.000	0.000	0.000	0.000
342	A	838	ARG	1	0.787	0.848	43.566	-0.077	-0.077	0.000	0.000	0.000	0.000
343	A	839	LEU	0	0.026	0.007	38.845	0.002	0.002	0.000	0.000	0.000	0.000
344	A	840	LEU	0	-0.020	-0.014	41.290	0.001	0.001	0.000	0.000	0.000	0.000
345	A	841	LYS	1	0.941	0.959	43.134	-0.069	-0.069	0.000	0.000	0.000	0.000
346	A	842	ALA	0	0.007	-0.010	39.642	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	843	ILE	0	-0.046	-0.012	37.540	0.002	0.002	0.000	0.000	0.000	0.000
348	A	844	THR	0	-0.078	-0.025	39.486	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	845	TYR	0	-0.082	-0.022	41.654	-0.004	-0.004	0.000	0.000	0.000	0.000
350	A	846	ALA	0	0.017	0.028	36.332	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:497:ASN)