FMO DATABASE

FMODB ID: V5VM1

Calculation Name: 1KU1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1KU1

Chain ID: A

ChEMBL ID:

UniProt ID: P39993

Base Structure: X-ray

Registration Date: 2023-06-22

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	211
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2453008.301985
FMO2-HF: Nuclear repulsion	2366165.294039
FMO2-HF: Total energy	-86843.007945
FMO2-MP2: Total energy	-87091.442518

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:-9:GLY)

Summations of interaction energy for fragment #1(A:-9:GLY)

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.
-2.046	-0.085	-0.006	-0.961	-0.993	-0.001

Interaction energy analysis for fragmet #1(A:-9:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.001 / q_NPA : -0.014

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	-7	VAL	0	0.000	-0.003	3.572	-1.668	-0.002	-0.008	-0.833	-0.825	0.000
4	A	-6	PRO	0	-0.015	-0.002	3.780	-0.411	-0.116	0.002	-0.128	-0.168	-0.001
5	A	-5	ARG	1	0.884	0.959	5.740	-0.638	-0.638	0.000	0.000	0.000	0.000
6	A	-4	GLY	0	0.049	0.013	7.637	-0.119	-0.119	0.000	0.000	0.000	0.000
7	A	-3	SER	-1	-0.880	-0.907	9.363	-0.221	-0.221	0.000	0.000	0.000	0.000
8	A	-2	HIS	-1	-0.938	-1.013	11.330	0.049	0.049	0.000	0.000	0.000	0.000
9	A	-1	MET	0	0.018	0.009	8.780	-0.038	-0.038	0.000	0.000	0.000	0.000
10	A	558	ASP	-1	-0.887	-0.942	9.960	0.941	0.941	0.000	0.000	0.000	0.000
11	A	559	ARG	1	0.996	1.002	12.255	-0.150	-0.150	0.000	0.000	0.000	0.000
12	A	560	LYS	1	0.967	0.972	14.198	-0.021	-0.021	0.000	0.000	0.000	0.000
13	A	561	THR	0	-0.004	-0.008	12.998	-0.033	-0.033	0.000	0.000	0.000	0.000
14	A	562	GLU	-1	-0.799	-0.902	15.723	0.278	0.278	0.000	0.000	0.000	0.000
15	A	563	PHE	0	-0.022	0.002	18.273	-0.037	-0.037	0.000	0.000	0.000	0.000
16	A	564	ILE	0	-0.034	-0.009	17.205	-0.027	-0.027	0.000	0.000	0.000	0.000
17	A	565	GLU	-1	-0.929	-0.962	18.823	0.273	0.273	0.000	0.000	0.000	0.000
18	A	566	CYS	0	-0.038	-0.021	21.709	-0.017	-0.017	0.000	0.000	0.000	0.000
19	A	567	THR	0	-0.018	-0.038	23.103	-0.017	-0.017	0.000	0.000	0.000	0.000
20	A	568	ASN	0	-0.025	0.006	24.403	-0.021	-0.021	0.000	0.000	0.000	0.000
21	A	569	ALA	0	0.017	0.006	26.097	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	570	PHE	0	0.008	-0.010	27.954	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	571	ASN	0	0.005	-0.010	27.658	-0.010	-0.010	0.000	0.000	0.000	0.000
24	A	572	GLU	-1	-0.942	-0.944	29.747	0.060	0.060	0.000	0.000	0.000	0.000
25	A	573	LYS	1	0.910	0.936	32.064	-0.072	-0.072	0.000	0.000	0.000	0.000
26	A	574	PRO	0	0.117	0.089	33.043	0.007	0.007	0.000	0.000	0.000	0.000
27	A	575	LYS	1	0.915	0.953	33.825	-0.057	-0.057	0.000	0.000	0.000	0.000
28	A	576	LYS	1	0.898	0.938	31.400	-0.092	-0.092	0.000	0.000	0.000	0.000
29	A	577	GLY	0	0.065	0.013	29.174	0.007	0.007	0.000	0.000	0.000	0.000
30	A	578	ILE	0	0.031	0.022	29.067	0.005	0.005	0.000	0.000	0.000	0.000
31	A	579	PRO	0	0.009	0.003	30.312	0.003	0.003	0.000	0.000	0.000	0.000
32	A	580	MET	0	0.015	0.027	23.216	0.001	0.001	0.000	0.000	0.000	0.000
33	A	581	LEU	0	0.009	-0.011	24.973	0.011	0.011	0.000	0.000	0.000	0.000
34	A	582	ILE	0	-0.014	0.009	26.294	0.003	0.003	0.000	0.000	0.000	0.000
35	A	583	GLU	-1	-0.997	-0.989	25.731	0.157	0.157	0.000	0.000	0.000	0.000
36	A	584	LYS	1	0.842	0.915	20.759	-0.226	-0.226	0.000	0.000	0.000	0.000
37	A	585	GLY	0	0.007	0.016	22.428	0.010	0.010	0.000	0.000	0.000	0.000
38	A	586	PHE	0	-0.103	-0.055	19.129	-0.011	-0.011	0.000	0.000	0.000	0.000
39	A	587	ILE	0	-0.063	-0.020	24.785	-0.013	-0.013	0.000	0.000	0.000	0.000
40	A	588	ALA	0	0.013	0.009	28.569	0.007	0.007	0.000	0.000	0.000	0.000
41	A	589	SER	0	-0.031	-0.062	30.131	0.003	0.003	0.000	0.000	0.000	0.000
42	A	590	ASP	-1	-0.947	-0.987	32.991	0.060	0.060	0.000	0.000	0.000	0.000
43	A	591	SER	0	0.014	0.021	35.351	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	592	ASP	-1	-0.815	-0.900	36.627	0.037	0.037	0.000	0.000	0.000	0.000
45	A	593	LYS	1	1.011	1.009	36.717	-0.028	-0.028	0.000	0.000	0.000	0.000
46	A	594	ASP	-1	-0.807	-0.867	32.740	0.045	0.045	0.000	0.000	0.000	0.000
47	A	595	ILE	0	-0.044	-0.022	32.874	0.001	0.001	0.000	0.000	0.000	0.000
48	A	596	ALA	0	-0.005	-0.005	33.727	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	597	GLU	-1	-0.889	-0.948	31.865	0.023	0.023	0.000	0.000	0.000	0.000
50	A	598	PHE	0	-0.012	-0.014	25.707	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	599	LEU	0	-0.033	-0.028	30.280	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	600	PHE	0	0.037	0.023	32.458	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	601	ASN	0	0.008	0.006	29.300	-0.010	-0.010	0.000	0.000	0.000	0.000
54	A	602	ASN	0	-0.096	-0.047	25.895	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	603	ASN	0	0.068	0.042	28.671	0.004	0.004	0.000	0.000	0.000	0.000
56	A	604	ASN	0	-0.025	-0.028	28.381	0.004	0.004	0.000	0.000	0.000	0.000
57	A	605	ARG	1	0.867	0.938	20.757	-0.013	-0.013	0.000	0.000	0.000	0.000
58	A	606	MET	0	0.014	0.028	26.044	0.012	0.012	0.000	0.000	0.000	0.000
59	A	607	ASN	0	0.005	0.005	28.719	-0.011	-0.011	0.000	0.000	0.000	0.000
60	A	608	LYS	1	0.977	0.985	31.651	0.004	0.004	0.000	0.000	0.000	0.000
61	A	609	LYS	1	0.944	0.988	34.547	-0.024	-0.024	0.000	0.000	0.000	0.000
62	A	610	THR	0	-0.069	-0.033	33.628	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	611	ILE	0	0.025	0.013	32.016	0.002	0.002	0.000	0.000	0.000	0.000
64	A	612	GLY	0	0.053	0.036	35.982	0.000	0.000	0.000	0.000	0.000	0.000
65	A	613	LEU	0	-0.039	-0.048	39.067	0.000	0.000	0.000	0.000	0.000	0.000
66	A	614	LEU	0	-0.062	-0.021	35.666	0.001	0.001	0.000	0.000	0.000	0.000
67	A	615	LEU	0	0.017	0.000	38.527	0.001	0.001	0.000	0.000	0.000	0.000
68	A	616	CYS	0	-0.005	0.038	41.202	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	617	HIS	0	-0.028	-0.014	42.734	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	618	PRO	0	0.011	0.001	44.802	0.000	0.000	0.000	0.000	0.000	0.000
71	A	619	ASP	-1	-0.906	-0.951	44.287	0.036	0.036	0.000	0.000	0.000	0.000
72	A	620	LYS	1	0.905	0.947	39.557	-0.041	-0.041	0.000	0.000	0.000	0.000
73	A	621	VAL	0	0.046	0.031	43.647	0.000	0.000	0.000	0.000	0.000	0.000
74	A	622	SER	0	-0.048	-0.052	43.652	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	623	LEU	0	0.024	0.016	37.413	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	624	LEU	0	-0.040	-0.015	41.197	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	625	ASN	0	0.013	-0.012	42.907	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	626	GLU	-1	-0.925	-0.963	40.332	0.022	0.022	0.000	0.000	0.000	0.000
79	A	627	TYR	0	-0.025	-0.038	35.862	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	628	ILE	0	-0.069	-0.034	40.047	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	629	ARG	1	0.968	0.984	42.749	-0.019	-0.019	0.000	0.000	0.000	0.000
82	A	630	LEU	0	-0.049	-0.002	36.253	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	631	PHE	0	-0.095	-0.041	39.326	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	632	ASP	-1	-0.816	-0.860	41.389	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	633	PHE	0	-0.050	-0.065	43.449	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	634	SER	0	-0.008	-0.017	46.426	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	635	GLY	0	-0.020	-0.004	48.157	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	636	LEU	0	-0.037	0.005	45.198	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	637	ARG	1	0.849	0.921	49.907	0.012	0.012	0.000	0.000	0.000	0.000
90	A	638	VAL	0	0.047	0.016	50.325	0.000	0.000	0.000	0.000	0.000	0.000
91	A	639	ASP	-1	-0.754	-0.885	49.740	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	640	GLU	-1	-0.912	-0.952	47.345	-0.012	-0.012	0.000	0.000	0.000	0.000
93	A	641	ALA	0	0.038	0.025	45.663	0.000	0.000	0.000	0.000	0.000	0.000
94	A	642	ILE	0	0.031	0.015	44.909	0.001	0.001	0.000	0.000	0.000	0.000
95	A	643	ARG	1	0.765	0.877	43.466	0.013	0.013	0.000	0.000	0.000	0.000
96	A	644	ILE	0	0.011	0.016	40.158	0.000	0.000	0.000	0.000	0.000	0.000
97	A	645	LEU	0	0.043	0.045	40.076	0.001	0.001	0.000	0.000	0.000	0.000
98	A	646	LEU	0	-0.032	-0.015	40.228	0.002	0.002	0.000	0.000	0.000	0.000
99	A	647	THR	0	-0.069	-0.048	36.802	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	648	LYS	1	0.795	0.898	33.413	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	649	PHE	0	-0.036	-0.029	35.309	0.004	0.004	0.000	0.000	0.000	0.000
102	A	650	ARG	1	0.937	0.981	37.498	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	651	LEU	0	0.048	0.020	39.610	0.003	0.003	0.000	0.000	0.000	0.000
104	A	652	PRO	0	-0.043	-0.019	43.054	0.000	0.000	0.000	0.000	0.000	0.000
105	A	653	GLY	0	0.015	-0.006	44.091	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	654	GLU	-1	-0.926	-0.961	46.828	0.020	0.020	0.000	0.000	0.000	0.000
107	A	655	SER	0	0.020	0.007	49.518	0.000	0.000	0.000	0.000	0.000	0.000
108	A	656	GLN	0	0.093	0.032	49.813	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	657	GLN	0	-0.048	-0.034	45.350	0.000	0.000	0.000	0.000	0.000	0.000
110	A	658	ILE	0	0.002	0.003	47.783	0.000	0.000	0.000	0.000	0.000	0.000
111	A	659	GLU	-1	-0.898	-0.936	48.880	0.012	0.012	0.000	0.000	0.000	0.000
112	A	660	ARG	1	0.936	0.963	47.852	-0.020	-0.020	0.000	0.000	0.000	0.000
113	A	661	ILE	0	-0.066	-0.026	43.579	0.000	0.000	0.000	0.000	0.000	0.000
114	A	662	ILE	0	-0.012	-0.008	46.957	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	663	GLU	-1	-0.885	-0.928	49.663	0.012	0.012	0.000	0.000	0.000	0.000
116	A	664	ALA	0	-0.009	-0.006	46.762	0.000	0.000	0.000	0.000	0.000	0.000
117	A	665	PHE	0	-0.036	-0.030	46.320	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	666	SER	0	0.017	-0.005	48.022	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	667	SER	0	-0.015	-0.008	50.914	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	668	ALA	0	-0.021	-0.010	46.775	0.000	0.000	0.000	0.000	0.000	0.000
121	A	669	TYR	0	-0.060	-0.057	48.890	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	670	CYS	0	-0.020	-0.011	50.037	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	671	GLU	-1	-1.002	-0.992	49.740	0.005	0.005	0.000	0.000	0.000	0.000
124	A	672	ASN	0	-0.005	0.011	46.430	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	673	GLN	0	-0.037	-0.019	49.872	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	674	ASP	-1	-0.960	-0.960	53.031	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	675	TYR	0	-0.039	-0.045	55.668	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	676	ASP	-1	-0.821	-0.905	58.717	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	677	PRO	0	0.021	0.000	61.574	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	678	SER	0	-0.118	-0.053	64.550	0.000	0.000	0.000	0.000	0.000	0.000
131	A	679	LYS	1	0.941	0.964	60.679	0.004	0.004	0.000	0.000	0.000	0.000
132	A	680	ILE	0	-0.044	0.001	63.619	0.000	0.000	0.000	0.000	0.000	0.000
133	A	681	SER	0	-0.014	-0.012	64.732	0.000	0.000	0.000	0.000	0.000	0.000
134	A	682	ASP	-1	-0.952	-0.981	65.067	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	683	ASN	0	-0.037	-0.022	66.444	0.000	0.000	0.000	0.000	0.000	0.000
136	A	684	ALA	0	0.002	0.024	63.442	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	685	GLU	-1	-0.905	-0.998	62.191	-0.008	-0.008	0.000	0.000	0.000	0.000
138	A	686	ASP	-1	-0.846	-0.916	57.616	-0.012	-0.012	0.000	0.000	0.000	0.000
139	A	687	ASP	-1	-0.858	-0.897	57.509	-0.009	-0.009	0.000	0.000	0.000	0.000
140	A	688	ILE	0	0.017	-0.013	53.377	0.001	0.001	0.000	0.000	0.000	0.000
141	A	689	SER	0	-0.074	-0.035	56.632	0.001	0.001	0.000	0.000	0.000	0.000
142	A	690	THR	0	-0.024	-0.024	58.156	0.001	0.001	0.000	0.000	0.000	0.000
143	A	691	VAL	0	-0.026	-0.007	58.866	0.000	0.000	0.000	0.000	0.000	0.000
144	A	692	GLN	0	-0.042	-0.049	58.487	0.001	0.001	0.000	0.000	0.000	0.000
145	A	693	PRO	0	-0.023	0.019	56.797	0.001	0.001	0.000	0.000	0.000	0.000
146	A	694	ASP	-1	-0.770	-0.884	57.745	0.004	0.004	0.000	0.000	0.000	0.000
147	A	695	ALA	0	0.071	0.000	55.385	0.000	0.000	0.000	0.000	0.000	0.000
148	A	696	ASP	-1	-0.890	-0.945	56.249	0.007	0.007	0.000	0.000	0.000	0.000
149	A	697	SER	0	-0.014	-0.009	58.701	0.000	0.000	0.000	0.000	0.000	0.000
150	A	698	VAL	0	-0.036	-0.014	52.672	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	699	PHE	0	0.029	0.039	53.404	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	700	ILE	0	0.016	-0.004	55.051	0.000	0.000	0.000	0.000	0.000	0.000
153	A	701	LEU	0	-0.002	0.008	55.374	0.000	0.000	0.000	0.000	0.000	0.000
154	A	702	SER	0	0.023	-0.003	51.208	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	703	TYR	0	-0.019	-0.008	52.351	0.000	0.000	0.000	0.000	0.000	0.000
156	A	704	SER	0	-0.044	-0.028	54.142	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	705	ILE	0	0.060	0.026	50.392	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	706	ILE	0	-0.036	-0.017	48.729	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	707	MET	0	-0.058	-0.018	51.044	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	708	LEU	0	0.058	0.017	54.169	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	709	ASN	0	-0.005	0.000	47.043	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	710	THR	0	-0.055	-0.028	50.744	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	711	ASP	-1	-0.846	-0.921	51.671	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	712	LEU	0	0.025	0.009	53.531	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	713	HIS	1	0.789	0.902	49.433	0.011	0.011	0.000	0.000	0.000	0.000
166	A	714	ASN	0	0.032	0.041	50.572	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	715	PRO	0	-0.001	-0.014	51.072	0.000	0.000	0.000	0.000	0.000	0.000
168	A	716	GLN	0	-0.069	-0.047	53.776	0.001	0.001	0.000	0.000	0.000	0.000
169	A	717	VAL	0	-0.039	-0.003	56.245	0.001	0.001	0.000	0.000	0.000	0.000
170	A	718	LYS	1	0.888	0.950	58.415	0.007	0.007	0.000	0.000	0.000	0.000
171	A	719	GLU	-1	-0.934	-0.978	61.577	-0.008	-0.008	0.000	0.000	0.000	0.000
172	A	720	HIS	0	-0.070	-0.024	55.550	0.000	0.000	0.000	0.000	0.000	0.000
173	A	721	MET	0	0.020	0.019	59.315	0.000	0.000	0.000	0.000	0.000	0.000
174	A	722	SER	0	0.056	0.049	60.429	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	723	PHE	0	0.055	0.016	60.858	0.001	0.001	0.000	0.000	0.000	0.000
176	A	724	GLU	-1	-0.886	-0.943	62.734	-0.006	-0.006	0.000	0.000	0.000	0.000
177	A	725	ASP	-1	-0.909	-0.944	64.201	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	726	TYR	0	-0.073	-0.055	56.634	0.000	0.000	0.000	0.000	0.000	0.000
179	A	727	SER	0	-0.045	-0.050	61.925	0.001	0.001	0.000	0.000	0.000	0.000
180	A	728	GLY	0	-0.051	-0.029	63.750	0.001	0.001	0.000	0.000	0.000	0.000
181	A	729	ASN	0	-0.017	-0.019	62.906	0.001	0.001	0.000	0.000	0.000	0.000
182	A	730	LEU	0	-0.022	-0.004	59.265	0.001	0.001	0.000	0.000	0.000	0.000
183	A	731	LYS	1	0.914	0.960	63.621	0.003	0.003	0.000	0.000	0.000	0.000
184	A	732	GLY	0	-0.022	-0.019	67.009	0.001	0.001	0.000	0.000	0.000	0.000
185	A	733	CYS	0	-0.060	-0.018	61.923	0.001	0.001	0.000	0.000	0.000	0.000
186	A	734	CYS	0	-0.018	0.005	62.033	0.000	0.000	0.000	0.000	0.000	0.000
187	A	735	ASN	0	0.020	-0.012	62.197	0.000	0.000	0.000	0.000	0.000	0.000
188	A	736	HIS	0	-0.038	-0.019	64.664	0.000	0.000	0.000	0.000	0.000	0.000
189	A	737	LYS	1	0.909	0.959	66.582	0.000	0.000	0.000	0.000	0.000	0.000
190	A	738	ASP	-1	-0.835	-0.908	66.202	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	739	PHE	0	0.011	-0.003	59.044	0.000	0.000	0.000	0.000	0.000	0.000
192	A	740	PRO	0	0.020	0.013	62.126	0.000	0.000	0.000	0.000	0.000	0.000
193	A	741	PHE	0	0.022	0.011	62.855	0.000	0.000	0.000	0.000	0.000	0.000
194	A	742	TRP	0	0.071	0.044	57.047	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	743	TYR	0	0.034	0.031	54.989	0.000	0.000	0.000	0.000	0.000	0.000
196	A	744	LEU	0	0.028	0.004	57.845	0.000	0.000	0.000	0.000	0.000	0.000
197	A	745	ASP	-1	-0.869	-0.924	58.657	-0.011	-0.011	0.000	0.000	0.000	0.000
198	A	746	ARG	1	0.777	0.863	55.366	0.010	0.010	0.000	0.000	0.000	0.000
199	A	747	VAL	0	-0.035	0.001	53.867	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	748	TYR	0	-0.054	-0.061	54.000	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	749	CYS	0	-0.026	-0.022	55.279	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	750	SER	0	0.023	0.032	50.210	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	751	ILE	0	-0.038	-0.016	49.981	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	752	ARG	1	0.901	0.962	50.984	0.013	0.013	0.000	0.000	0.000	0.000
205	A	753	ASP	-1	-0.881	-0.940	51.255	-0.017	-0.017	0.000	0.000	0.000	0.000
206	A	754	LYS	1	0.874	0.943	41.889	0.020	0.020	0.000	0.000	0.000	0.000
207	A	755	GLU	-1	-0.880	-0.928	45.910	-0.011	-0.011	0.000	0.000	0.000	0.000
208	A	756	ILE	0	-0.028	-0.019	44.299	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	757	VAL	0	-0.004	-0.022	40.406	0.001	0.001	0.000	0.000	0.000	0.000
210	A	758	MET	0	-0.027	-0.019	35.091	0.002	0.002	0.000	0.000	0.000	0.000
211	A	759	PRO	0	-0.038	0.010	35.516	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-9:GLY)