FMO DATABASE

FMODB ID: QY9VY

Calculation Name: 4K3J-A-Xray372

Preferred Name: Hepatocyte growth factor

Target Type: SINGLE PROTEIN

Ligand Name: 2-acetamido-2-deoxy-beta-d-glucopyranose

ligand 3-letter code: NAG

PDB ID: 4K3J

Chain ID: A

ChEMBL ID: CHEMBL5479

UniProt ID: P14210

Base Structure: X-ray

Registration Date: 2023-09-20

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	223
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2809115.486331
FMO2-HF: Nuclear repulsion	2719240.549723
FMO2-HF: Total energy	-89874.936609
FMO2-MP2: Total energy	-90131.20866

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:495:VAL)

Summations of interaction energy for fragment #1(A:495:VAL)

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.
-29.35	-27.733	43.429	-20.569	-24.472	-0.118

Interaction energy analysis for fragmet #1(A:495:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.032 / q_NPA : -0.036

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	497	ASN	0	-0.045	-0.043	3.089	-0.881	1.336	0.161	-1.092	-1.286	0.000
4	A	498	GLY	0	0.033	0.028	2.671	-0.622	0.205	0.385	-0.465	-0.748	0.001
5	A	499	ILE	0	-0.053	-0.037	3.444	-0.310	-0.406	0.018	0.231	-0.153	0.000
6	A	500	PRO	0	0.029	0.016	5.771	0.250	0.250	0.000	0.000	0.000	0.000
7	A	501	THR	0	-0.007	-0.007	6.850	-0.132	-0.132	0.000	0.000	0.000	0.000
8	A	502	ARG	1	0.961	0.974	9.305	-0.361	-0.361	0.000	0.000	0.000	0.000
9	A	503	THR	0	0.010	0.004	12.482	-0.034	-0.034	0.000	0.000	0.000	0.000
10	A	504	ASN	0	0.039	0.028	11.790	0.033	0.033	0.000	0.000	0.000	0.000
11	A	505	ILE	0	-0.023	-0.011	8.937	0.009	0.009	0.000	0.000	0.000	0.000
12	A	506	GLY	0	0.059	0.027	11.914	-0.026	-0.026	0.000	0.000	0.000	0.000
13	A	507	TRP	0	0.049	0.033	10.066	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	508	MET	0	-0.047	-0.025	6.775	-0.043	-0.043	0.000	0.000	0.000	0.000
15	A	509	VAL	0	-0.010	0.000	11.074	0.014	0.014	0.000	0.000	0.000	0.000
16	A	510	SER	0	-0.032	-0.010	10.545	-0.055	-0.055	0.000	0.000	0.000	0.000
17	A	511	LEU	0	-0.010	-0.006	11.492	0.050	0.050	0.000	0.000	0.000	0.000
18	A	512	ARG	1	0.865	0.910	12.687	0.009	0.009	0.000	0.000	0.000	0.000
19	A	513	TYR	0	0.058	0.023	15.603	0.019	0.019	0.000	0.000	0.000	0.000
20	A	514	ARG	1	0.924	0.957	17.326	0.123	0.123	0.000	0.000	0.000	0.000
21	A	515	ASN	0	-0.009	-0.009	18.849	0.002	0.002	0.000	0.000	0.000	0.000
22	A	516	LYS	1	0.943	0.981	14.237	0.191	0.191	0.000	0.000	0.000	0.000
23	A	517	HIS	0	0.033	0.040	7.221	0.221	0.221	0.000	0.000	0.000	0.000
24	A	518	ILE	0	-0.048	-0.032	11.332	-0.040	-0.040	0.000	0.000	0.000	0.000
25	A	519	CYS	0	-0.082	-0.018	9.090	-0.188	-0.188	0.000	0.000	0.000	0.000
26	A	520	GLY	0	0.047	0.042	7.956	0.088	0.088	0.000	0.000	0.000	0.000
27	A	521	GLY	0	0.031	0.008	8.871	0.012	0.012	0.000	0.000	0.000	0.000
28	A	522	SER	0	-0.013	0.000	11.479	0.056	0.056	0.000	0.000	0.000	0.000
29	A	523	LEU	0	-0.017	0.008	13.291	-0.014	-0.014	0.000	0.000	0.000	0.000
30	A	524	ILE	0	-0.013	-0.014	16.490	0.016	0.016	0.000	0.000	0.000	0.000
31	A	525	LYS	1	0.913	0.951	18.647	0.011	0.011	0.000	0.000	0.000	0.000
32	A	526	GLU	-1	-0.827	-0.897	21.347	0.002	0.002	0.000	0.000	0.000	0.000
33	A	527	SER	0	0.014	0.006	22.985	0.000	0.000	0.000	0.000	0.000	0.000
34	A	528	TRP	0	-0.040	-0.026	21.370	-0.012	-0.012	0.000	0.000	0.000	0.000
35	A	529	VAL	0	0.045	0.026	15.144	0.009	0.009	0.000	0.000	0.000	0.000
36	A	530	LEU	0	-0.029	-0.007	15.085	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	531	THR	0	0.008	-0.007	12.468	-0.024	-0.024	0.000	0.000	0.000	0.000
38	A	532	ALA	0	0.050	0.026	12.553	0.029	0.029	0.000	0.000	0.000	0.000
39	A	533	ARG	1	0.847	0.898	14.340	0.192	0.192	0.000	0.000	0.000	0.000
40	A	534	GLN	0	-0.045	-0.044	13.804	0.008	0.008	0.000	0.000	0.000	0.000
41	A	536	PHE	0	0.008	-0.012	14.794	0.019	0.019	0.000	0.000	0.000	0.000
42	A	537	PRO	0	-0.012	0.006	16.967	0.015	0.015	0.000	0.000	0.000	0.000
43	A	538	SER	0	-0.021	0.012	19.760	0.022	0.022	0.000	0.000	0.000	0.000
44	A	539	ARG	1	0.995	0.989	22.585	0.092	0.092	0.000	0.000	0.000	0.000
45	A	540	ASP	-1	-0.860	-0.937	25.305	-0.078	-0.078	0.000	0.000	0.000	0.000
46	A	541	LEU	0	0.006	-0.020	23.410	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	542	LYS	1	0.906	0.962	24.253	0.069	0.069	0.000	0.000	0.000	0.000
48	A	543	ASP	-1	-0.930	-0.947	21.731	-0.114	-0.114	0.000	0.000	0.000	0.000
49	A	544	TYR	0	-0.079	-0.053	17.790	-0.026	-0.026	0.000	0.000	0.000	0.000
50	A	545	GLU	-1	-0.881	-0.935	18.667	-0.040	-0.040	0.000	0.000	0.000	0.000
51	A	546	ALA	0	-0.033	-0.013	16.396	-0.025	-0.025	0.000	0.000	0.000	0.000
52	A	547	TRP	0	-0.029	-0.028	14.540	0.023	0.023	0.000	0.000	0.000	0.000
53	A	548	LEU	0	0.008	-0.011	14.389	-0.009	-0.009	0.000	0.000	0.000	0.000
54	A	549	GLY	0	0.068	0.040	15.406	0.003	0.003	0.000	0.000	0.000	0.000
55	A	550	ILE	0	-0.020	-0.001	11.910	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	551	HIS	0	-0.020	-0.011	10.500	-0.027	-0.027	0.000	0.000	0.000	0.000
57	A	552	ASP	-1	-0.655	-0.798	10.378	0.391	0.391	0.000	0.000	0.000	0.000
58	A	553	VAL	0	-0.020	0.006	9.154	-0.085	-0.085	0.000	0.000	0.000	0.000
59	A	554	HIS	0	-0.050	-0.041	11.143	-0.117	-0.117	0.000	0.000	0.000	0.000
60	A	555	GLY	0	-0.035	-0.018	14.357	-0.030	-0.030	0.000	0.000	0.000	0.000
61	A	556	ARG	1	0.749	0.835	13.750	-0.240	-0.240	0.000	0.000	0.000	0.000
62	A	557	GLY	0	0.003	0.008	16.865	0.034	0.034	0.000	0.000	0.000	0.000
63	A	558	ASP	-1	-0.858	-0.946	15.386	0.198	0.198	0.000	0.000	0.000	0.000
64	A	559	GLU	-1	-0.890	-0.946	18.726	0.070	0.070	0.000	0.000	0.000	0.000
65	A	560	LYS	1	0.864	0.923	22.282	-0.083	-0.083	0.000	0.000	0.000	0.000
66	A	561	CYS	0	-0.013	-0.002	18.164	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	562	LYS	1	0.986	1.013	18.025	-0.040	-0.040	0.000	0.000	0.000	0.000
68	A	563	GLN	0	-0.045	-0.029	18.830	-0.019	-0.019	0.000	0.000	0.000	0.000
69	A	564	VAL	0	0.010	0.000	18.974	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	565	LEU	0	-0.034	-0.006	20.294	0.001	0.001	0.000	0.000	0.000	0.000
71	A	566	ASN	0	0.071	0.033	21.194	-0.015	-0.015	0.000	0.000	0.000	0.000
72	A	567	VAL	0	0.021	0.012	20.188	0.004	0.004	0.000	0.000	0.000	0.000
73	A	568	SER	0	-0.037	-0.020	23.284	0.002	0.002	0.000	0.000	0.000	0.000
74	A	569	GLN	0	-0.034	-0.032	24.773	0.008	0.008	0.000	0.000	0.000	0.000
75	A	570	LEU	0	0.033	0.031	20.620	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	571	VAL	0	-0.032	-0.014	23.091	0.005	0.005	0.000	0.000	0.000	0.000
77	A	572	TYR	0	0.008	-0.006	21.626	-0.010	-0.010	0.000	0.000	0.000	0.000
78	A	573	GLY	0	0.007	-0.014	21.314	0.013	0.013	0.000	0.000	0.000	0.000
79	A	574	PRO	0	-0.042	-0.030	22.473	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	575	GLU	-1	-0.895	-0.946	23.349	-0.105	-0.105	0.000	0.000	0.000	0.000
81	A	576	GLY	0	0.013	0.005	22.431	0.006	0.006	0.000	0.000	0.000	0.000
82	A	577	SER	0	-0.023	-0.009	19.988	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	578	ASP	-1	-0.825	-0.902	16.151	-0.229	-0.229	0.000	0.000	0.000	0.000
84	A	579	LEU	0	0.007	0.027	15.770	-0.026	-0.026	0.000	0.000	0.000	0.000
85	A	580	VAL	0	-0.022	-0.010	17.216	0.010	0.010	0.000	0.000	0.000	0.000
86	A	581	LEU	0	-0.037	0.000	17.928	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	582	MET	0	0.031	0.010	16.426	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	583	LYS	1	0.957	0.983	20.525	0.048	0.048	0.000	0.000	0.000	0.000
89	A	584	LEU	0	0.021	0.004	19.258	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	585	ALA	0	-0.090	-0.055	23.303	0.006	0.006	0.000	0.000	0.000	0.000
91	A	586	ARG	1	0.971	0.975	25.486	0.006	0.006	0.000	0.000	0.000	0.000
92	A	587	PRO	0	-0.042	0.004	24.997	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	588	ALA	0	0.020	-0.010	21.416	0.002	0.002	0.000	0.000	0.000	0.000
94	A	589	VAL	0	-0.045	-0.017	23.352	0.000	0.000	0.000	0.000	0.000	0.000
95	A	590	LEU	0	-0.024	-0.009	21.681	0.004	0.004	0.000	0.000	0.000	0.000
96	A	591	ASP	-1	-0.906	-0.935	21.217	0.062	0.062	0.000	0.000	0.000	0.000
97	A	592	ASP	-1	-0.918	-0.967	21.465	0.089	0.089	0.000	0.000	0.000	0.000
98	A	593	PHE	0	-0.047	-0.039	17.911	0.016	0.016	0.000	0.000	0.000	0.000
99	A	594	VAL	0	-0.008	0.003	16.772	0.006	0.006	0.000	0.000	0.000	0.000
100	A	595	SER	0	-0.003	0.000	17.349	0.003	0.003	0.000	0.000	0.000	0.000
101	A	596	THR	0	0.017	0.007	16.961	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	597	ILE	0	-0.044	-0.026	12.993	0.014	0.014	0.000	0.000	0.000	0.000
103	A	598	ASP	-1	-0.889	-0.931	16.792	0.035	0.035	0.000	0.000	0.000	0.000
104	A	599	LEU	0	-0.017	-0.025	17.621	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	600	PRO	0	0.009	0.005	18.314	0.006	0.006	0.000	0.000	0.000	0.000
106	A	601	ASN	0	0.013	0.005	21.006	-0.009	-0.009	0.000	0.000	0.000	0.000
107	A	602	TYR	0	-0.013	-0.040	23.958	0.001	0.001	0.000	0.000	0.000	0.000
108	A	603	GLY	0	-0.015	-0.007	24.470	0.003	0.003	0.000	0.000	0.000	0.000
109	A	604	SER	0	-0.064	-0.016	22.719	0.004	0.004	0.000	0.000	0.000	0.000
110	A	605	THR	0	0.053	0.026	22.565	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	606	ILE	0	-0.021	-0.011	17.477	0.003	0.003	0.000	0.000	0.000	0.000
112	A	607	PRO	0	0.017	0.003	20.588	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	608	GLU	-1	-0.866	-0.923	18.682	0.056	0.056	0.000	0.000	0.000	0.000
114	A	609	LYS	1	0.977	0.982	17.264	-0.067	-0.067	0.000	0.000	0.000	0.000
115	A	610	THR	0	-0.021	-0.029	15.763	0.012	0.012	0.000	0.000	0.000	0.000
116	A	611	SER	0	0.035	0.010	13.317	0.001	0.001	0.000	0.000	0.000	0.000
117	A	612	CYS	0	-0.034	-0.023	10.774	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	613	SER	0	0.006	-0.004	7.159	0.051	0.051	0.000	0.000	0.000	0.000
119	A	614	VAL	0	-0.027	0.009	2.968	-0.816	-0.183	0.195	-0.163	-0.665	0.001
120	A	615	TYR	0	0.016	-0.013	3.379	-0.356	0.248	0.034	-0.211	-0.426	-0.001
121	A	616	GLY	0	0.016	0.004	2.857	-1.025	-0.292	0.393	-0.345	-0.782	0.000
122	A	617	TRP	0	-0.051	-0.043	3.026	0.557	1.168	0.201	-0.126	-0.684	-0.005
123	A	618	GLY	0	-0.005	0.001	2.973	0.493	1.052	0.072	-0.202	-0.430	0.000
124	A	619	TYR	0	0.013	-0.012	3.031	0.804	3.152	0.554	-1.281	-1.621	-0.007
125	A	620	THR	0	0.029	0.016	1.671	-5.092	-15.789	22.370	-8.046	-3.627	-0.025
126	A	621	GLY	0	-0.017	-0.012	3.825	-0.091	0.109	0.004	-0.080	-0.123	0.000
127	A	622	LEU	0	-0.067	-0.026	7.004	0.132	0.132	0.000	0.000	0.000	0.000
128	A	623	ILE	0	-0.008	-0.001	9.001	-0.049	-0.049	0.000	0.000	0.000	0.000
129	A	624	ASN	0	-0.006	-0.014	12.208	-0.046	-0.046	0.000	0.000	0.000	0.000
130	A	625	TYR	0	-0.075	-0.053	6.256	0.219	0.219	0.000	0.000	0.000	0.000
131	A	626	ASP	-1	-0.830	-0.921	9.394	0.789	0.789	0.000	0.000	0.000	0.000
132	A	627	GLY	0	0.030	0.011	9.012	-0.144	-0.144	0.000	0.000	0.000	0.000
133	A	628	LEU	0	-0.001	0.025	9.215	-0.108	-0.108	0.000	0.000	0.000	0.000
134	A	629	LEU	0	-0.018	0.033	5.639	0.525	0.525	0.000	0.000	0.000	0.000
135	A	630	ARG	1	0.923	0.967	2.367	-2.975	-2.219	1.083	-0.486	-1.353	-0.001
136	A	631	VAL	0	0.014	-0.007	3.233	-2.023	-0.701	0.110	-0.498	-0.933	-0.004
137	A	632	ALA	0	0.002	0.011	2.452	-0.394	-0.059	1.601	-0.531	-1.404	0.000
138	A	633	HIS	0	-0.006	0.004	3.722	-0.357	-0.271	0.008	0.035	-0.127	0.000
139	A	634	LEU	0	-0.073	-0.033	6.212	-0.040	-0.040	0.000	0.000	0.000	0.000
140	A	635	TYR	0	0.002	-0.001	9.203	-0.013	-0.013	0.000	0.000	0.000	0.000
141	A	636	ILE	0	0.001	0.006	12.825	-0.015	-0.015	0.000	0.000	0.000	0.000
142	A	637	MET	0	-0.018	-0.011	14.850	0.000	0.000	0.000	0.000	0.000	0.000
143	A	638	GLY	0	0.034	0.030	16.895	-0.011	-0.011	0.000	0.000	0.000	0.000
144	A	639	ASN	0	0.071	0.009	19.069	0.001	0.001	0.000	0.000	0.000	0.000
145	A	640	GLU	-1	-0.895	-0.942	20.331	-0.017	-0.017	0.000	0.000	0.000	0.000
146	A	641	LYS	1	0.982	0.976	20.277	-0.026	-0.026	0.000	0.000	0.000	0.000
147	A	642	CYS	0	-0.050	0.011	13.723	-0.026	-0.026	0.000	0.000	0.000	0.000
148	A	643	SER	0	0.015	-0.032	18.081	-0.011	-0.011	0.000	0.000	0.000	0.000
149	A	644	GLN	0	-0.042	-0.029	20.465	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	645	HIS	0	-0.031	0.002	16.628	0.001	0.001	0.000	0.000	0.000	0.000
151	A	646	HIS	0	-0.074	-0.043	14.028	-0.019	-0.019	0.000	0.000	0.000	0.000
152	A	647	ARG	1	0.855	0.930	18.919	0.073	0.073	0.000	0.000	0.000	0.000
153	A	648	GLY	0	0.043	0.033	22.528	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	649	LYS	1	0.920	0.969	18.810	0.147	0.147	0.000	0.000	0.000	0.000
155	A	650	VAL	0	-0.021	-0.018	18.470	-0.010	-0.010	0.000	0.000	0.000	0.000
156	A	651	THR	0	0.010	0.025	21.641	0.006	0.006	0.000	0.000	0.000	0.000
157	A	652	LEU	0	0.001	0.008	17.526	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	653	ASN	0	0.045	0.040	21.740	0.015	0.015	0.000	0.000	0.000	0.000
159	A	654	GLU	-1	-0.910	-0.966	21.713	-0.035	-0.035	0.000	0.000	0.000	0.000
160	A	655	SER	0	-0.005	-0.002	20.346	0.009	0.009	0.000	0.000	0.000	0.000
161	A	656	GLU	-1	-0.917	-0.959	17.220	-0.132	-0.132	0.000	0.000	0.000	0.000
162	A	657	ILE	0	-0.033	-0.028	14.092	0.019	0.019	0.000	0.000	0.000	0.000
163	A	659	ALA	0	0.036	0.025	10.262	0.021	0.021	0.000	0.000	0.000	0.000
164	A	660	GLY	0	0.040	0.010	9.265	-0.029	-0.029	0.000	0.000	0.000	0.000
165	A	661	ALA	0	0.014	0.029	8.511	0.017	0.017	0.000	0.000	0.000	0.000
166	A	662	GLU	-1	-0.929	-0.960	10.334	0.073	0.073	0.000	0.000	0.000	0.000
167	A	663	LYS	1	0.955	0.965	13.681	-0.115	-0.115	0.000	0.000	0.000	0.000
168	A	664	ILE	0	-0.004	0.010	8.452	-0.036	-0.036	0.000	0.000	0.000	0.000
169	A	665	GLY	0	0.016	0.011	9.487	0.007	0.007	0.000	0.000	0.000	0.000
170	A	666	SER	0	-0.048	-0.032	4.470	-0.022	0.032	-0.001	-0.009	-0.044	0.000
171	A	667	GLY	0	0.024	0.012	3.427	-0.557	-0.108	0.026	-0.104	-0.371	0.001
172	A	668	PRO	0	0.004	0.012	2.408	-1.477	-0.121	4.467	-2.545	-3.279	-0.023
173	A	669	CYS	0	-0.078	-0.020	3.398	0.448	0.871	0.025	0.194	-0.643	0.000
174	A	670	GLU	-1	-0.822	-0.953	4.781	-1.348	-1.221	-0.001	-0.004	-0.122	0.000
175	A	671	GLY	0	0.006	0.015	4.922	-0.969	-0.928	-0.001	-0.003	-0.036	0.000
176	A	672	ASP	-1	-0.732	-0.866	1.917	-14.988	-16.379	11.727	-4.826	-5.510	-0.055
177	A	673	TYR	0	-0.045	-0.021	4.984	0.563	0.611	-0.001	-0.008	-0.039	0.000
178	A	674	GLY	0	0.037	0.000	8.362	0.044	0.044	0.000	0.000	0.000	0.000
179	A	675	GLY	0	0.000	0.008	7.407	0.115	0.115	0.000	0.000	0.000	0.000
180	A	676	PRO	0	-0.023	-0.007	7.106	0.017	0.017	0.000	0.000	0.000	0.000
181	A	677	LEU	0	-0.008	-0.002	7.255	0.072	0.072	0.000	0.000	0.000	0.000
182	A	678	VAL	0	-0.054	-0.040	9.201	-0.045	-0.045	0.000	0.000	0.000	0.000
183	A	680	GLU	-1	-0.883	-0.948	14.114	0.170	0.170	0.000	0.000	0.000	0.000
184	A	681	GLN	0	-0.008	0.015	17.121	0.007	0.007	0.000	0.000	0.000	0.000
185	A	682	HIS	0	0.013	-0.007	20.090	0.004	0.004	0.000	0.000	0.000	0.000
186	A	683	LYS	1	0.965	0.966	20.573	-0.075	-0.075	0.000	0.000	0.000	0.000
187	A	684	MET	0	-0.008	0.007	20.072	0.004	0.004	0.000	0.000	0.000	0.000
188	A	685	ARG	1	0.960	1.005	13.272	-0.202	-0.202	0.000	0.000	0.000	0.000
189	A	686	MET	0	-0.004	0.009	15.928	-0.020	-0.020	0.000	0.000	0.000	0.000
190	A	687	VAL	0	0.007	0.008	12.085	0.020	0.020	0.000	0.000	0.000	0.000
191	A	688	LEU	0	0.016	-0.020	13.571	-0.021	-0.021	0.000	0.000	0.000	0.000
192	A	689	GLY	0	-0.015	-0.009	12.519	-0.014	-0.014	0.000	0.000	0.000	0.000
193	A	690	VAL	0	-0.010	0.006	10.854	0.017	0.017	0.000	0.000	0.000	0.000
194	A	691	ILE	0	-0.025	-0.002	4.601	-0.059	0.013	-0.001	-0.004	-0.066	0.000
195	A	692	VAL	0	0.043	0.024	8.670	-0.060	-0.060	0.000	0.000	0.000	0.000
196	A	693	PRO	0	0.014	0.011	10.162	-0.030	-0.030	0.000	0.000	0.000	0.000
197	A	694	GLY	0	0.053	0.034	10.203	0.100	0.100	0.000	0.000	0.000	0.000
198	A	695	ARG	1	0.889	0.933	11.456	0.190	0.190	0.000	0.000	0.000	0.000
199	A	696	GLY	0	0.031	0.010	11.232	0.048	0.048	0.000	0.000	0.000	0.000
200	A	698	ALA	0	0.011	0.028	5.962	0.063	0.063	0.000	0.000	0.000	0.000
201	A	699	ILE	0	0.001	0.009	7.791	0.032	0.032	0.000	0.000	0.000	0.000
202	A	700	PRO	0	0.044	0.004	11.380	0.044	0.044	0.000	0.000	0.000	0.000
203	A	701	ASN	0	-0.022	-0.013	12.979	-0.011	-0.011	0.000	0.000	0.000	0.000
204	A	702	ARG	1	0.925	0.973	12.757	0.112	0.112	0.000	0.000	0.000	0.000
205	A	703	PRO	0	0.026	0.019	11.248	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	704	GLY	0	-0.011	-0.010	9.504	-0.052	-0.052	0.000	0.000	0.000	0.000
207	A	705	ILE	0	0.012	-0.013	10.476	0.037	0.037	0.000	0.000	0.000	0.000
208	A	706	PHE	0	-0.043	-0.019	7.279	-0.045	-0.045	0.000	0.000	0.000	0.000
209	A	707	VAL	0	0.062	0.038	12.503	0.025	0.025	0.000	0.000	0.000	0.000
210	A	708	ARG	1	0.859	0.911	14.788	0.033	0.033	0.000	0.000	0.000	0.000
211	A	709	VAL	0	0.059	0.030	15.189	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	710	ALA	0	-0.005	-0.010	17.903	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	711	TYR	0	-0.025	0.006	20.551	0.001	0.001	0.000	0.000	0.000	0.000
214	A	712	TYR	0	0.044	0.012	19.547	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	713	ALA	0	0.036	0.037	22.381	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	714	LYS	1	0.950	0.968	23.163	0.013	0.013	0.000	0.000	0.000	0.000
217	A	715	TRP	0	-0.020	-0.005	20.874	0.004	0.004	0.000	0.000	0.000	0.000
218	A	716	ILE	0	0.068	0.028	19.420	0.000	0.000	0.000	0.000	0.000	0.000
219	A	717	HIS	0	0.037	0.011	23.694	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	718	LYS	1	0.874	0.944	26.417	0.034	0.034	0.000	0.000	0.000	0.000
221	A	719	ILE	0	-0.032	0.000	24.806	0.001	0.001	0.000	0.000	0.000	0.000
222	A	720	ILE	0	0.010	0.013	22.797	0.001	0.001	0.000	0.000	0.000	0.000
223	A	721	LEU	0	-0.049	-0.006	26.259	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:495:VAL)