FMO DATABASE

FMODB ID: 1NVGZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5540399.991103
FMO2-HF: Nuclear repulsion	5397536.754652
FMO2-HF: Total energy	-142863.236451
FMO2-MP2: Total energy	-143278.608985

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.
-35.203	-30.778	10.533	-6.812	-8.144	-0.048

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 : -0.015 / q_NPA : -0.018

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	-0.013	-0.009	3.379	2.933	4.973	0.163	-0.829	-1.374	0.002
4	A	500	LEU	0	-0.003	0.017	2.711	-5.060	-4.099	0.693	-0.681	-0.973	-0.007
5	A	501	ARG	1	0.828	0.911	2.823	-11.516	-9.314	0.280	-0.945	-1.537	0.008
6	A	502	LEU	0	-0.001	0.005	5.096	-0.474	-0.455	-0.001	-0.001	-0.017	0.000
7	A	503	LYS	1	0.880	0.929	8.353	-0.334	-0.334	0.000	0.000	0.000	0.000
8	A	504	VAL	0	-0.019	-0.005	10.291	-0.226	-0.226	0.000	0.000	0.000	0.000
9	A	505	ARG	1	0.798	0.885	13.770	0.239	0.239	0.000	0.000	0.000	0.000
10	A	506	ARG	1	0.757	0.798	17.444	-0.209	-0.209	0.000	0.000	0.000	0.000
11	A	507	ASP	-1	-0.921	-0.963	20.217	0.003	0.003	0.000	0.000	0.000	0.000
12	A	508	HIS	0	0.016	0.003	19.927	0.011	0.011	0.000	0.000	0.000	0.000
13	A	509	ILE	0	0.020	0.038	16.706	-0.034	-0.034	0.000	0.000	0.000	0.000
14	A	510	ILE	0	0.017	-0.001	16.676	-0.105	-0.105	0.000	0.000	0.000	0.000
15	A	511	ASP	-1	-0.897	-0.952	17.425	-0.422	-0.422	0.000	0.000	0.000	0.000
16	A	512	ASP	-1	-0.767	-0.865	14.256	-0.262	-0.262	0.000	0.000	0.000	0.000
17	A	513	ALA	0	-0.007	0.002	12.505	-0.155	-0.155	0.000	0.000	0.000	0.000
18	A	514	LEU	0	-0.023	0.001	12.541	-0.264	-0.264	0.000	0.000	0.000	0.000
19	A	515	VAL	0	0.002	0.001	13.787	-0.171	-0.171	0.000	0.000	0.000	0.000
20	A	516	ARG	1	0.898	0.956	4.024	4.270	4.383	-0.001	-0.013	-0.099	0.000
21	A	517	LEU	0	0.010	0.000	9.338	-0.527	-0.527	0.000	0.000	0.000	0.000
22	A	518	GLU	-1	-0.781	-0.880	10.825	-1.493	-1.493	0.000	0.000	0.000	0.000
23	A	519	MET	0	-0.038	-0.018	10.049	0.028	0.028	0.000	0.000	0.000	0.000
24	A	520	ILE	0	-0.013	-0.011	5.878	-0.095	-0.095	0.000	0.000	0.000	0.000
25	A	521	ALA	0	-0.025	-0.012	8.400	-0.169	-0.169	0.000	0.000	0.000	0.000
26	A	522	MET	0	-0.082	-0.031	11.477	0.250	0.250	0.000	0.000	0.000	0.000
27	A	523	GLU	-1	-0.930	-0.964	5.888	-5.400	-5.400	0.000	0.000	0.000	0.000
28	A	524	ASN	0	-0.046	-0.032	5.728	0.080	0.080	0.000	0.000	0.000	0.000
29	A	525	PRO	0	0.053	0.028	6.602	-1.130	-1.130	0.000	0.000	0.000	0.000
30	A	526	ALA	0	-0.009	0.001	7.678	0.201	0.201	0.000	0.000	0.000	0.000
31	A	527	ASP	-1	-0.828	-0.936	1.813	-32.313	-34.684	9.229	-3.772	-3.085	-0.053
32	A	528	LEU	0	-0.022	-0.011	5.198	0.470	0.495	-0.001	-0.001	-0.022	0.000
33	A	529	LYS	1	0.839	0.925	8.435	2.216	2.216	0.000	0.000	0.000	0.000
34	A	530	LYS	1	0.751	0.904	2.645	11.467	12.903	0.171	-0.570	-1.037	0.002
35	A	531	GLN	0	-0.006	-0.004	7.678	0.576	0.576	0.000	0.000	0.000	0.000
36	A	532	LEU	0	0.022	0.005	7.269	-0.450	-0.450	0.000	0.000	0.000	0.000
37	A	533	TYR	0	-0.015	-0.003	6.861	0.613	0.613	0.000	0.000	0.000	0.000
38	A	534	VAL	0	-0.019	-0.014	8.033	-0.281	-0.281	0.000	0.000	0.000	0.000
39	A	535	GLU	-1	-0.864	-0.941	7.711	3.142	3.142	0.000	0.000	0.000	0.000
40	A	536	PHE	0	0.036	0.015	11.815	-0.088	-0.088	0.000	0.000	0.000	0.000
41	A	537	GLU	-1	-0.894	-0.943	15.309	0.501	0.501	0.000	0.000	0.000	0.000
42	A	538	GLY	0	-0.031	-0.006	16.438	-0.068	-0.068	0.000	0.000	0.000	0.000
43	A	539	GLU	-1	-0.830	-0.893	17.808	0.294	0.294	0.000	0.000	0.000	0.000
44	A	540	GLN	0	-0.049	-0.030	16.131	0.154	0.154	0.000	0.000	0.000	0.000
45	A	541	GLY	0	0.010	0.000	15.221	-0.107	-0.107	0.000	0.000	0.000	0.000
46	A	542	VAL	0	-0.022	-0.003	12.311	0.155	0.155	0.000	0.000	0.000	0.000
47	A	543	ASP	-1	-0.697	-0.815	11.402	0.014	0.014	0.000	0.000	0.000	0.000
48	A	544	GLU	-1	-1.025	-1.015	12.528	0.610	0.610	0.000	0.000	0.000	0.000
49	A	545	GLY	0	-0.011	-0.007	14.261	-0.112	-0.112	0.000	0.000	0.000	0.000
50	A	546	GLY	0	0.004	0.007	15.172	-0.105	-0.105	0.000	0.000	0.000	0.000
51	A	547	VAL	0	0.035	0.016	14.089	-0.050	-0.050	0.000	0.000	0.000	0.000
52	A	548	SER	0	-0.034	-0.058	12.025	-0.187	-0.187	0.000	0.000	0.000	0.000
53	A	549	LYS	1	0.799	0.907	14.194	-0.037	-0.037	0.000	0.000	0.000	0.000
54	A	550	GLU	-1	-0.820	-0.893	17.869	0.059	0.059	0.000	0.000	0.000	0.000
55	A	551	PHE	0	0.024	0.010	13.411	-0.059	-0.059	0.000	0.000	0.000	0.000
56	A	552	PHE	0	-0.023	-0.023	14.046	-0.056	-0.056	0.000	0.000	0.000	0.000
57	A	553	GLN	0	-0.030	-0.035	18.197	0.001	0.001	0.000	0.000	0.000	0.000
58	A	554	LEU	0	0.002	0.012	19.738	0.002	0.002	0.000	0.000	0.000	0.000
59	A	555	VAL	0	0.034	0.018	17.223	-0.012	-0.012	0.000	0.000	0.000	0.000
60	A	556	VAL	0	-0.064	-0.044	20.510	-0.018	-0.018	0.000	0.000	0.000	0.000
61	A	557	GLU	-1	-0.881	-0.918	22.939	-0.149	-0.149	0.000	0.000	0.000	0.000
62	A	558	GLU	-1	-0.831	-0.937	21.465	-0.262	-0.262	0.000	0.000	0.000	0.000
63	A	559	ILE	0	-0.061	-0.045	21.466	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	560	PHE	0	-0.067	-0.049	23.913	-0.014	-0.014	0.000	0.000	0.000	0.000
65	A	561	ASN	0	-0.015	0.002	27.883	0.018	0.018	0.000	0.000	0.000	0.000
66	A	562	PRO	0	-0.018	-0.030	29.909	-0.013	-0.013	0.000	0.000	0.000	0.000
67	A	563	ASP	-1	-0.906	-0.935	31.181	-0.144	-0.144	0.000	0.000	0.000	0.000
68	A	564	ILE	0	-0.051	-0.014	25.016	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	565	GLY	0	0.002	0.003	29.523	-0.019	-0.019	0.000	0.000	0.000	0.000
70	A	566	MET	0	-0.043	-0.009	23.827	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	567	PHE	0	-0.011	-0.027	25.945	-0.018	-0.018	0.000	0.000	0.000	0.000
72	A	568	THR	0	-0.021	-0.005	31.275	0.015	0.015	0.000	0.000	0.000	0.000
73	A	569	TYR	0	0.015	0.015	34.141	-0.012	-0.012	0.000	0.000	0.000	0.000
74	A	570	ASP	-1	-0.832	-0.895	35.406	-0.149	-0.149	0.000	0.000	0.000	0.000
75	A	571	GLU	-1	-0.835	-0.936	38.440	-0.121	-0.121	0.000	0.000	0.000	0.000
76	A	572	SER	0	-0.088	-0.023	40.437	0.009	0.009	0.000	0.000	0.000	0.000
77	A	573	THR	0	-0.046	-0.062	38.408	0.002	0.002	0.000	0.000	0.000	0.000
78	A	574	LYS	1	0.825	0.910	36.066	0.120	0.120	0.000	0.000	0.000	0.000
79	A	575	LEU	0	-0.026	0.001	33.642	-0.012	-0.012	0.000	0.000	0.000	0.000
80	A	576	PHE	0	0.051	0.022	30.603	0.005	0.005	0.000	0.000	0.000	0.000
81	A	577	TRP	0	-0.026	-0.034	32.148	-0.022	-0.022	0.000	0.000	0.000	0.000
82	A	578	PHE	0	0.006	0.005	26.450	0.007	0.007	0.000	0.000	0.000	0.000
83	A	579	ASN	0	0.039	0.025	31.578	0.021	0.021	0.000	0.000	0.000	0.000
84	A	580	PRO	0	-0.008	-0.009	32.897	-0.018	-0.018	0.000	0.000	0.000	0.000
85	A	581	SER	0	-0.029	-0.029	34.672	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	582	SER	0	-0.067	-0.017	29.389	0.010	0.010	0.000	0.000	0.000	0.000
87	A	583	PHE	0	0.004	-0.002	30.327	-0.025	-0.025	0.000	0.000	0.000	0.000
88	A	584	GLU	-1	-0.904	-0.953	28.401	-0.332	-0.332	0.000	0.000	0.000	0.000
89	A	585	THR	0	0.069	0.027	25.663	-0.010	-0.010	0.000	0.000	0.000	0.000
90	A	586	GLU	-1	-0.841	-0.906	24.553	-0.468	-0.468	0.000	0.000	0.000	0.000
91	A	587	GLY	0	0.027	0.022	20.750	-0.060	-0.060	0.000	0.000	0.000	0.000
92	A	588	GLN	0	0.101	0.042	19.787	-0.115	-0.115	0.000	0.000	0.000	0.000
93	A	589	PHE	0	-0.001	-0.012	21.261	-0.020	-0.020	0.000	0.000	0.000	0.000
94	A	590	THR	0	-0.051	-0.034	17.339	-0.029	-0.029	0.000	0.000	0.000	0.000
95	A	591	LEU	0	0.021	0.021	15.339	-0.101	-0.101	0.000	0.000	0.000	0.000
96	A	592	ILE	0	0.046	0.026	17.152	-0.057	-0.057	0.000	0.000	0.000	0.000
97	A	593	GLY	0	-0.014	-0.001	19.450	0.006	0.006	0.000	0.000	0.000	0.000
98	A	594	ILE	0	0.007	0.001	12.755	-0.026	-0.026	0.000	0.000	0.000	0.000
99	A	595	VAL	0	-0.014	-0.002	15.089	-0.073	-0.073	0.000	0.000	0.000	0.000
100	A	596	LEU	0	-0.004	-0.014	16.313	0.034	0.034	0.000	0.000	0.000	0.000
101	A	597	GLY	0	-0.004	0.004	16.345	0.048	0.048	0.000	0.000	0.000	0.000
102	A	598	LEU	0	0.023	-0.008	10.452	0.007	0.007	0.000	0.000	0.000	0.000
103	A	599	ALA	0	-0.026	-0.009	14.099	0.052	0.052	0.000	0.000	0.000	0.000
104	A	600	ILE	0	-0.046	-0.006	16.958	0.100	0.100	0.000	0.000	0.000	0.000
105	A	601	TYR	0	-0.056	-0.043	13.062	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	602	ASN	0	-0.011	0.003	11.980	-0.093	-0.093	0.000	0.000	0.000	0.000
107	A	603	ASN	0	-0.021	-0.011	15.068	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	604	CYS	0	-0.057	-0.039	17.374	0.101	0.101	0.000	0.000	0.000	0.000
109	A	605	ILE	0	-0.009	0.013	19.339	-0.042	-0.042	0.000	0.000	0.000	0.000
110	A	606	LEU	0	0.011	0.005	19.088	0.029	0.029	0.000	0.000	0.000	0.000
111	A	607	ASP	-1	-0.798	-0.884	23.106	-0.163	-0.163	0.000	0.000	0.000	0.000
112	A	608	VAL	0	0.014	0.017	23.894	0.004	0.004	0.000	0.000	0.000	0.000
113	A	609	HIS	1	0.824	0.894	26.677	0.217	0.217	0.000	0.000	0.000	0.000
114	A	610	PHE	0	0.048	0.026	25.168	0.007	0.007	0.000	0.000	0.000	0.000
115	A	611	PRO	0	0.030	0.037	30.699	0.010	0.010	0.000	0.000	0.000	0.000
116	A	612	MET	0	0.032	0.024	32.480	-0.031	-0.031	0.000	0.000	0.000	0.000
117	A	613	VAL	0	-0.018	-0.022	32.468	-0.021	-0.021	0.000	0.000	0.000	0.000
118	A	614	VAL	0	0.006	0.018	27.509	-0.017	-0.017	0.000	0.000	0.000	0.000
119	A	615	TYR	0	0.082	0.031	25.763	-0.039	-0.039	0.000	0.000	0.000	0.000
120	A	616	ARG	1	0.868	0.910	28.911	0.239	0.239	0.000	0.000	0.000	0.000
121	A	617	LYS	1	0.850	0.927	30.323	0.347	0.347	0.000	0.000	0.000	0.000
122	A	618	LEU	0	0.037	0.035	23.853	-0.019	-0.019	0.000	0.000	0.000	0.000
123	A	619	MET	0	-0.047	-0.002	26.297	-0.032	-0.032	0.000	0.000	0.000	0.000
124	A	620	GLY	0	-0.052	-0.018	28.636	0.010	0.010	0.000	0.000	0.000	0.000
125	A	621	LYS	1	0.836	0.917	29.627	0.386	0.386	0.000	0.000	0.000	0.000
126	A	622	LYS	1	0.880	0.923	33.123	0.274	0.274	0.000	0.000	0.000	0.000
127	A	623	GLY	0	0.005	0.012	35.900	0.004	0.004	0.000	0.000	0.000	0.000
128	A	624	THR	0	-0.068	-0.076	37.108	0.009	0.009	0.000	0.000	0.000	0.000
129	A	625	PHE	0	0.132	0.047	40.939	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	626	ARG	1	0.950	0.967	42.334	0.173	0.173	0.000	0.000	0.000	0.000
131	A	627	ASP	-1	-0.765	-0.839	37.513	-0.242	-0.242	0.000	0.000	0.000	0.000
132	A	628	LEU	0	0.020	0.025	38.993	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	629	GLY	0	-0.028	-0.002	41.327	0.004	0.004	0.000	0.000	0.000	0.000
134	A	630	ASP	-1	-0.846	-0.935	37.228	-0.198	-0.198	0.000	0.000	0.000	0.000
135	A	631	SER	0	-0.030	-0.044	36.447	0.001	0.001	0.000	0.000	0.000	0.000
136	A	632	HIS	1	0.862	0.934	37.088	0.216	0.216	0.000	0.000	0.000	0.000
137	A	633	PRO	0	0.090	0.062	40.664	0.006	0.006	0.000	0.000	0.000	0.000
138	A	634	VAL	0	0.041	0.016	43.793	0.004	0.004	0.000	0.000	0.000	0.000
139	A	635	LEU	0	0.013	0.016	43.064	0.004	0.004	0.000	0.000	0.000	0.000
140	A	636	TYR	0	0.001	-0.004	44.175	0.003	0.003	0.000	0.000	0.000	0.000
141	A	637	GLN	0	-0.019	-0.021	46.039	0.001	0.001	0.000	0.000	0.000	0.000
142	A	638	SER	0	-0.001	-0.004	49.159	0.005	0.005	0.000	0.000	0.000	0.000
143	A	639	LEU	0	-0.039	-0.017	46.335	0.003	0.003	0.000	0.000	0.000	0.000
144	A	640	LYS	1	0.779	0.874	49.332	0.117	0.117	0.000	0.000	0.000	0.000
145	A	641	ASP	-1	-0.795	-0.894	50.997	-0.109	-0.109	0.000	0.000	0.000	0.000
146	A	642	LEU	0	-0.001	0.008	52.879	0.004	0.004	0.000	0.000	0.000	0.000
147	A	643	LEU	0	-0.079	-0.041	50.489	0.002	0.002	0.000	0.000	0.000	0.000
148	A	644	GLU	-1	-0.905	-0.952	53.446	-0.112	-0.112	0.000	0.000	0.000	0.000
149	A	645	TYR	0	-0.110	-0.048	56.827	0.004	0.004	0.000	0.000	0.000	0.000
150	A	646	GLU	-1	-0.925	-0.968	59.555	-0.086	-0.086	0.000	0.000	0.000	0.000
151	A	647	GLY	0	-0.018	0.016	62.966	0.003	0.003	0.000	0.000	0.000	0.000
152	A	648	ASN	0	-0.076	-0.061	63.941	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	649	VAL	0	-0.018	-0.025	58.098	0.001	0.001	0.000	0.000	0.000	0.000
154	A	650	GLU	-1	-0.902	-0.952	61.491	-0.099	-0.099	0.000	0.000	0.000	0.000
155	A	651	ASP	-1	-0.919	-0.942	62.961	-0.081	-0.081	0.000	0.000	0.000	0.000
156	A	652	ASP	-1	-0.815	-0.891	63.562	-0.081	-0.081	0.000	0.000	0.000	0.000
157	A	653	MET	0	-0.091	-0.052	56.874	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	654	MET	0	0.013	0.014	60.872	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	655	ILE	0	-0.006	-0.001	55.363	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	656	THR	0	0.026	0.008	55.671	0.001	0.001	0.000	0.000	0.000	0.000
161	A	657	PHE	0	-0.030	-0.023	50.976	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	658	GLN	0	-0.093	-0.045	50.859	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	659	ILE	0	-0.033	-0.011	45.657	0.004	0.004	0.000	0.000	0.000	0.000
164	A	660	SER	0	0.039	0.018	48.836	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	661	GLN	0	-0.036	-0.014	42.382	-0.016	-0.016	0.000	0.000	0.000	0.000
166	A	662	THR	0	-0.023	-0.016	44.747	0.001	0.001	0.000	0.000	0.000	0.000
167	A	663	ASP	-1	-0.778	-0.880	43.253	-0.148	-0.148	0.000	0.000	0.000	0.000
168	A	664	LEU	0	0.006	0.007	39.633	0.005	0.005	0.000	0.000	0.000	0.000
169	A	665	PHE	0	-0.053	-0.019	43.560	0.007	0.007	0.000	0.000	0.000	0.000
170	A	666	GLY	0	-0.006	-0.003	46.784	0.007	0.007	0.000	0.000	0.000	0.000
171	A	667	ASN	0	-0.074	-0.050	47.363	0.006	0.006	0.000	0.000	0.000	0.000
172	A	668	PRO	0	-0.014	0.000	47.417	-0.008	-0.008	0.000	0.000	0.000	0.000
173	A	669	MET	0	0.007	0.007	43.472	0.001	0.001	0.000	0.000	0.000	0.000
174	A	670	MET	0	-0.001	-0.002	47.842	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	671	TYR	0	0.024	0.002	43.265	-0.011	-0.011	0.000	0.000	0.000	0.000
176	A	672	ASP	-1	-0.801	-0.888	47.357	-0.146	-0.146	0.000	0.000	0.000	0.000
177	A	673	LEU	0	-0.096	-0.041	45.887	-0.009	-0.009	0.000	0.000	0.000	0.000
178	A	674	LYS	1	0.796	0.862	47.421	0.143	0.143	0.000	0.000	0.000	0.000
179	A	675	GLU	-1	-0.975	-0.985	50.067	-0.152	-0.152	0.000	0.000	0.000	0.000
180	A	676	ASN	0	-0.030	-0.015	51.698	0.002	0.002	0.000	0.000	0.000	0.000
181	A	677	GLY	0	0.030	0.006	53.081	0.005	0.005	0.000	0.000	0.000	0.000
182	A	678	ASP	-1	-0.846	-0.906	54.181	-0.126	-0.126	0.000	0.000	0.000	0.000
183	A	679	LYS	1	0.893	0.961	56.829	0.105	0.105	0.000	0.000	0.000	0.000
184	A	680	ILE	0	-0.013	-0.017	55.425	0.002	0.002	0.000	0.000	0.000	0.000
185	A	681	PRO	0	0.046	0.015	56.985	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	682	ILE	0	-0.032	-0.007	53.802	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	683	THR	0	0.010	-0.019	57.463	0.002	0.002	0.000	0.000	0.000	0.000
188	A	684	ASN	0	0.043	-0.002	58.405	-0.006	-0.006	0.000	0.000	0.000	0.000
189	A	685	GLU	-1	-0.902	-0.917	58.727	-0.108	-0.108	0.000	0.000	0.000	0.000
190	A	686	ASN	0	-0.028	-0.015	55.656	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	687	ARG	1	0.886	0.934	53.955	0.102	0.102	0.000	0.000	0.000	0.000
192	A	688	LYS	1	0.970	0.978	51.837	0.123	0.123	0.000	0.000	0.000	0.000
193	A	689	GLU	-1	-0.839	-0.893	50.029	-0.162	-0.162	0.000	0.000	0.000	0.000
194	A	690	PHE	0	0.047	0.031	49.012	-0.009	-0.009	0.000	0.000	0.000	0.000
195	A	691	VAL	0	0.048	0.023	47.807	-0.008	-0.008	0.000	0.000	0.000	0.000
196	A	692	ASN	0	-0.061	-0.027	45.535	-0.014	-0.014	0.000	0.000	0.000	0.000
197	A	693	LEU	0	-0.013	-0.004	44.247	-0.014	-0.014	0.000	0.000	0.000	0.000
198	A	694	TYR	0	-0.005	0.002	44.123	-0.012	-0.012	0.000	0.000	0.000	0.000
199	A	695	SER	0	0.020	0.001	42.038	0.001	0.001	0.000	0.000	0.000	0.000
200	A	696	ASP	-1	-0.817	-0.896	39.257	-0.274	-0.274	0.000	0.000	0.000	0.000
201	A	697	TYR	0	-0.068	-0.052	39.163	-0.023	-0.023	0.000	0.000	0.000	0.000
202	A	698	ILE	0	0.053	0.028	39.235	0.008	0.008	0.000	0.000	0.000	0.000
203	A	699	LEU	0	-0.035	-0.011	36.370	-0.012	-0.012	0.000	0.000	0.000	0.000
204	A	700	ASN	0	-0.119	-0.065	34.765	-0.040	-0.040	0.000	0.000	0.000	0.000
205	A	701	LYS	1	0.902	0.945	34.869	0.209	0.209	0.000	0.000	0.000	0.000
206	A	702	SER	0	-0.010	0.001	36.458	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	703	VAL	0	0.023	0.028	32.032	0.001	0.001	0.000	0.000	0.000	0.000
208	A	704	GLU	-1	-0.845	-0.901	31.181	-0.435	-0.435	0.000	0.000	0.000	0.000
209	A	705	LYS	1	0.823	0.899	29.133	0.372	0.372	0.000	0.000	0.000	0.000
210	A	706	GLN	0	0.075	0.035	27.264	-0.055	-0.055	0.000	0.000	0.000	0.000
211	A	707	PHE	0	0.002	-0.005	26.361	-0.039	-0.039	0.000	0.000	0.000	0.000
212	A	708	LYS	1	0.801	0.882	25.398	0.424	0.424	0.000	0.000	0.000	0.000
213	A	709	ALA	0	0.018	0.019	23.075	-0.058	-0.058	0.000	0.000	0.000	0.000
214	A	710	PHE	0	0.046	0.024	21.702	-0.070	-0.070	0.000	0.000	0.000	0.000
215	A	711	ARG	1	0.833	0.913	21.617	0.521	0.521	0.000	0.000	0.000	0.000
216	A	712	ARG	1	0.790	0.867	17.156	0.982	0.982	0.000	0.000	0.000	0.000
217	A	713	GLY	0	0.065	0.026	17.231	-0.105	-0.105	0.000	0.000	0.000	0.000
218	A	714	PHE	0	0.020	0.016	16.598	-0.122	-0.122	0.000	0.000	0.000	0.000
219	A	715	HIS	0	-0.054	-0.031	17.483	-0.064	-0.064	0.000	0.000	0.000	0.000
220	A	716	MET	0	-0.040	-0.020	13.960	-0.005	-0.005	0.000	0.000	0.000	0.000
221	A	717	VAL	0	0.002	0.021	12.372	-0.249	-0.249	0.000	0.000	0.000	0.000
222	A	718	THR	0	0.002	0.007	13.819	-0.053	-0.053	0.000	0.000	0.000	0.000
223	A	719	ASN	0	-0.037	-0.013	13.635	0.116	0.116	0.000	0.000	0.000	0.000
224	A	720	GLU	-1	-0.945	-0.963	16.749	-1.288	-1.288	0.000	0.000	0.000	0.000
225	A	721	SER	0	-0.081	-0.033	17.793	0.068	0.068	0.000	0.000	0.000	0.000
226	A	722	PRO	0	0.025	0.023	19.969	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	723	LEU	0	0.052	0.018	22.145	0.027	0.027	0.000	0.000	0.000	0.000
228	A	724	LYS	1	0.887	0.943	24.867	0.498	0.498	0.000	0.000	0.000	0.000
229	A	725	TYR	0	-0.034	-0.041	25.953	-0.017	-0.017	0.000	0.000	0.000	0.000
230	A	726	LEU	0	0.042	0.051	24.353	0.014	0.014	0.000	0.000	0.000	0.000
231	A	727	PHE	0	-0.023	-0.018	28.788	-0.011	-0.011	0.000	0.000	0.000	0.000
232	A	728	ARG	1	0.800	0.886	31.876	0.230	0.230	0.000	0.000	0.000	0.000
233	A	729	PRO	0	0.000	-0.011	30.615	-0.017	-0.017	0.000	0.000	0.000	0.000
234	A	730	GLU	-1	-0.734	-0.878	29.971	-0.257	-0.257	0.000	0.000	0.000	0.000
235	A	731	GLU	-1	-0.854	-0.930	28.724	-0.298	-0.298	0.000	0.000	0.000	0.000
236	A	732	ILE	0	-0.024	-0.013	24.647	-0.019	-0.019	0.000	0.000	0.000	0.000
237	A	733	GLU	-1	-0.813	-0.863	25.600	-0.263	-0.263	0.000	0.000	0.000	0.000
238	A	734	LEU	0	0.021	-0.002	26.964	0.003	0.003	0.000	0.000	0.000	0.000
239	A	735	LEU	0	-0.058	-0.029	22.619	0.011	0.011	0.000	0.000	0.000	0.000
240	A	736	ILE	0	0.015	0.019	21.563	-0.026	-0.026	0.000	0.000	0.000	0.000
241	A	737	CYS	0	-0.018	0.006	23.292	0.005	0.005	0.000	0.000	0.000	0.000
242	A	738	GLY	0	0.061	0.044	26.059	0.033	0.033	0.000	0.000	0.000	0.000
243	A	739	SER	0	-0.037	-0.024	26.956	0.008	0.008	0.000	0.000	0.000	0.000
244	A	740	ARG	1	0.856	0.901	30.228	0.136	0.136	0.000	0.000	0.000	0.000
245	A	741	ASN	0	-0.048	-0.047	31.740	0.017	0.017	0.000	0.000	0.000	0.000
246	A	742	LEU	0	0.031	0.003	33.266	0.000	0.000	0.000	0.000	0.000	0.000
247	A	743	ASP	-1	-0.821	-0.886	32.039	-0.047	-0.047	0.000	0.000	0.000	0.000
248	A	744	PHE	0	0.027	0.008	34.531	0.006	0.006	0.000	0.000	0.000	0.000
249	A	745	GLN	0	0.045	0.018	35.740	0.018	0.018	0.000	0.000	0.000	0.000
250	A	746	ALA	0	-0.014	-0.025	31.685	-0.011	-0.011	0.000	0.000	0.000	0.000
251	A	747	LEU	0	-0.085	-0.028	29.628	0.004	0.004	0.000	0.000	0.000	0.000
252	A	748	GLU	-1	-0.821	-0.891	32.184	0.071	0.071	0.000	0.000	0.000	0.000
253	A	749	GLU	-1	-0.907	-0.953	32.479	0.072	0.072	0.000	0.000	0.000	0.000
254	A	750	THR	0	-0.103	-0.057	27.397	-0.012	-0.012	0.000	0.000	0.000	0.000
255	A	751	THR	0	-0.022	-0.030	27.880	0.013	0.013	0.000	0.000	0.000	0.000
256	A	752	GLU	-1	-0.913	-0.961	27.642	0.225	0.225	0.000	0.000	0.000	0.000
257	A	753	TYR	0	-0.044	-0.009	29.806	-0.020	-0.020	0.000	0.000	0.000	0.000
258	A	754	ASP	-1	-0.831	-0.913	29.516	0.274	0.274	0.000	0.000	0.000	0.000
259	A	755	GLY	0	-0.028	-0.023	31.705	-0.021	-0.021	0.000	0.000	0.000	0.000
260	A	756	GLY	0	-0.043	-0.026	34.054	-0.011	-0.011	0.000	0.000	0.000	0.000
261	A	757	TYR	0	-0.026	-0.023	35.333	-0.013	-0.013	0.000	0.000	0.000	0.000
262	A	758	THR	0	-0.005	-0.017	34.769	-0.006	-0.006	0.000	0.000	0.000	0.000
263	A	759	ARG	1	0.978	0.975	35.148	-0.142	-0.142	0.000	0.000	0.000	0.000
264	A	760	ASP	-1	-0.862	-0.903	36.714	0.101	0.101	0.000	0.000	0.000	0.000
265	A	761	SER	0	0.063	0.014	40.105	0.007	0.007	0.000	0.000	0.000	0.000
266	A	762	VAL	0	-0.050	-0.014	41.979	-0.005	-0.005	0.000	0.000	0.000	0.000
267	A	763	LEU	0	0.058	0.045	39.957	-0.005	-0.005	0.000	0.000	0.000	0.000
268	A	764	ILE	0	0.025	0.014	36.843	-0.007	-0.007	0.000	0.000	0.000	0.000
269	A	765	ARG	1	0.827	0.903	40.191	-0.095	-0.095	0.000	0.000	0.000	0.000
270	A	766	GLU	-1	-0.827	-0.932	42.768	0.057	0.057	0.000	0.000	0.000	0.000
271	A	767	PHE	0	0.014	-0.002	35.612	-0.008	-0.008	0.000	0.000	0.000	0.000
272	A	768	TRP	0	0.052	0.030	33.571	-0.014	-0.014	0.000	0.000	0.000	0.000
273	A	769	GLU	-1	-0.900	-0.945	40.410	0.041	0.041	0.000	0.000	0.000	0.000
274	A	770	ILE	0	-0.073	-0.033	42.373	-0.009	-0.009	0.000	0.000	0.000	0.000
275	A	771	VAL	0	0.032	0.034	37.127	-0.009	-0.009	0.000	0.000	0.000	0.000
276	A	772	HIS	0	-0.035	-0.035	38.312	-0.018	-0.018	0.000	0.000	0.000	0.000
277	A	773	SER	0	-0.104	-0.055	41.928	-0.008	-0.008	0.000	0.000	0.000	0.000
278	A	774	PHE	0	0.014	0.009	39.348	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	775	THR	0	-0.009	-0.013	43.262	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	776	ASP	-1	-0.766	-0.887	40.246	-0.057	-0.057	0.000	0.000	0.000	0.000
281	A	777	GLU	-1	-0.865	-0.915	39.371	-0.045	-0.045	0.000	0.000	0.000	0.000
282	A	778	GLN	0	0.008	-0.002	39.367	0.003	0.003	0.000	0.000	0.000	0.000
283	A	779	LYS	1	0.823	0.907	37.358	0.019	0.019	0.000	0.000	0.000	0.000
284	A	780	ARG	1	0.790	0.884	35.018	0.082	0.082	0.000	0.000	0.000	0.000
285	A	781	LEU	0	0.016	0.013	34.571	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	782	PHE	0	0.035	0.002	33.648	0.003	0.003	0.000	0.000	0.000	0.000
287	A	783	LEU	0	-0.005	0.003	30.629	0.010	0.010	0.000	0.000	0.000	0.000
288	A	784	GLN	0	-0.006	0.005	30.429	0.008	0.008	0.000	0.000	0.000	0.000
289	A	785	PHE	0	-0.029	0.011	31.219	0.000	0.000	0.000	0.000	0.000	0.000
290	A	786	THR	0	-0.018	-0.012	29.735	0.015	0.015	0.000	0.000	0.000	0.000
291	A	787	THR	0	-0.052	-0.048	26.209	0.009	0.009	0.000	0.000	0.000	0.000
292	A	788	GLY	0	0.028	0.015	25.287	0.001	0.001	0.000	0.000	0.000	0.000
293	A	789	THR	0	-0.015	-0.014	26.284	-0.012	-0.012	0.000	0.000	0.000	0.000
294	A	790	ASP	-1	-0.807	-0.900	28.963	-0.114	-0.114	0.000	0.000	0.000	0.000
295	A	791	ARG	1	0.695	0.822	28.517	0.214	0.214	0.000	0.000	0.000	0.000
296	A	792	ALA	0	0.038	0.015	28.252	0.010	0.010	0.000	0.000	0.000	0.000
297	A	793	PRO	0	0.014	0.008	22.921	-0.027	-0.027	0.000	0.000	0.000	0.000
298	A	794	VAL	0	0.018	0.007	22.810	0.022	0.022	0.000	0.000	0.000	0.000
299	A	795	GLY	0	-0.021	-0.019	24.175	0.011	0.011	0.000	0.000	0.000	0.000
300	A	796	GLY	0	0.033	0.024	26.868	0.026	0.026	0.000	0.000	0.000	0.000
301	A	797	LEU	0	0.003	0.004	27.573	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	798	GLY	0	0.039	0.030	28.207	0.010	0.010	0.000	0.000	0.000	0.000
303	A	799	LYS	1	0.805	0.905	23.321	0.053	0.053	0.000	0.000	0.000	0.000
304	A	800	LEU	0	0.002	-0.002	23.222	0.001	0.001	0.000	0.000	0.000	0.000
305	A	801	LYS	1	0.921	0.977	19.887	-0.252	-0.252	0.000	0.000	0.000	0.000
306	A	802	MET	0	0.021	0.037	25.198	0.012	0.012	0.000	0.000	0.000	0.000
307	A	803	ILE	0	0.037	0.021	24.564	0.018	0.018	0.000	0.000	0.000	0.000
308	A	804	ILE	0	-0.025	0.001	28.861	-0.017	-0.017	0.000	0.000	0.000	0.000
309	A	805	ALA	0	0.037	0.018	30.584	0.013	0.013	0.000	0.000	0.000	0.000
310	A	806	LYS	1	0.769	0.890	32.725	-0.157	-0.157	0.000	0.000	0.000	0.000
311	A	807	ASN	0	0.012	0.002	34.437	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	808	GLY	0	0.011	0.005	36.782	-0.007	-0.007	0.000	0.000	0.000	0.000
313	A	809	PRO	0	0.023	0.010	40.204	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	810	ASP	-1	-0.741	-0.848	43.553	0.061	0.061	0.000	0.000	0.000	0.000
315	A	811	THR	0	-0.061	-0.026	43.434	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	812	GLU	-1	-0.798	-0.896	45.939	0.044	0.044	0.000	0.000	0.000	0.000
317	A	813	ARG	1	0.877	0.951	37.859	-0.098	-0.098	0.000	0.000	0.000	0.000
318	A	814	LEU	0	0.029	0.037	40.184	0.002	0.002	0.000	0.000	0.000	0.000
319	A	815	PRO	0	-0.001	0.010	36.758	0.007	0.007	0.000	0.000	0.000	0.000
320	A	816	THR	0	-0.029	-0.022	33.641	-0.005	-0.005	0.000	0.000	0.000	0.000
321	A	817	SER	0	-0.006	-0.027	29.867	0.008	0.008	0.000	0.000	0.000	0.000
322	A	818	HIS	0	0.029	0.036	25.565	-0.016	-0.016	0.000	0.000	0.000	0.000
323	A	819	THR	0	0.064	0.032	25.611	0.011	0.011	0.000	0.000	0.000	0.000
324	A	820	CYS	0	-0.024	0.005	20.688	-0.011	-0.011	0.000	0.000	0.000	0.000
325	A	821	PHE	0	0.029	-0.004	18.964	0.002	0.002	0.000	0.000	0.000	0.000
326	A	822	ASN	0	-0.018	-0.002	22.741	-0.007	-0.007	0.000	0.000	0.000	0.000
327	A	823	VAL	0	0.025	0.018	25.532	0.008	0.008	0.000	0.000	0.000	0.000
328	A	824	LEU	0	0.024	0.006	28.025	-0.018	-0.018	0.000	0.000	0.000	0.000
329	A	825	LEU	0	-0.043	-0.015	30.463	0.017	0.017	0.000	0.000	0.000	0.000
330	A	826	LEU	0	0.064	0.006	33.586	-0.016	-0.016	0.000	0.000	0.000	0.000
331	A	827	PRO	0	-0.043	0.004	37.107	0.012	0.012	0.000	0.000	0.000	0.000
332	A	828	GLU	-1	-0.798	-0.892	40.187	0.118	0.118	0.000	0.000	0.000	0.000
333	A	829	TYR	0	-0.081	-0.089	41.232	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	830	SER	0	-0.046	-0.053	45.194	0.000	0.000	0.000	0.000	0.000	0.000
335	A	831	SER	0	-0.035	-0.038	48.025	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	832	LYS	1	0.909	0.965	46.565	-0.042	-0.042	0.000	0.000	0.000	0.000
337	A	833	GLU	-1	-0.873	-0.919	47.051	0.037	0.037	0.000	0.000	0.000	0.000
338	A	834	LYS	1	0.825	0.907	47.009	-0.060	-0.060	0.000	0.000	0.000	0.000
339	A	835	LEU	0	0.000	0.014	40.877	-0.002	-0.002	0.000	0.000	0.000	0.000
340	A	836	LYS	1	0.912	0.954	43.577	-0.014	-0.014	0.000	0.000	0.000	0.000
341	A	837	GLU	-1	-0.810	-0.868	44.802	0.018	0.018	0.000	0.000	0.000	0.000
342	A	838	ARG	1	0.773	0.850	42.890	-0.041	-0.041	0.000	0.000	0.000	0.000
343	A	839	LEU	0	0.011	0.003	38.338	-0.003	-0.003	0.000	0.000	0.000	0.000
344	A	840	LEU	0	-0.018	-0.016	40.567	-0.006	-0.006	0.000	0.000	0.000	0.000
345	A	841	LYS	1	0.839	0.905	42.556	-0.020	-0.020	0.000	0.000	0.000	0.000
346	A	842	ALA	0	0.007	0.003	38.274	-0.005	-0.005	0.000	0.000	0.000	0.000
347	A	843	ILE	0	-0.036	-0.017	36.702	-0.005	-0.005	0.000	0.000	0.000	0.000
348	A	844	THR	0	-0.043	-0.017	38.542	-0.010	-0.010	0.000	0.000	0.000	0.000
349	A	845	TYR	0	-0.074	-0.021	40.184	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	846	ALA	0	0.005	0.016	35.051	-0.005	-0.005	0.000	0.000	0.000	0.000

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