FMO DATABASE

FMODB ID: 49MJN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2809385.704118
FMO2-HF: Nuclear repulsion	2719508.844409
FMO2-HF: Total energy	-89876.859708
FMO2-MP2: Total energy	-90133.041362

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.
-30.664	-14.362	18.462	-12.608	-22.151	-0.092

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 : -0.013 / q_NPA : -0.009

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	-0.060	-0.047	3.435	-0.721	1.020	0.029	-0.815	-0.955	0.001
4	A	498	GLY	0	0.017	0.026	2.442	-0.953	0.024	1.038	-0.939	-1.076	0.000
5	A	499	ILE	0	-0.035	-0.014	3.203	0.387	-0.141	0.041	0.716	-0.230	0.000
6	A	500	PRO	0	0.026	0.015	5.356	0.239	0.239	0.000	0.000	0.000	0.000
7	A	501	THR	0	0.004	-0.020	6.545	-0.196	-0.196	0.000	0.000	0.000	0.000
8	A	502	ARG	1	0.961	0.969	8.946	-0.280	-0.280	0.000	0.000	0.000	0.000
9	A	503	THR	0	-0.029	-0.012	11.929	-0.034	-0.034	0.000	0.000	0.000	0.000
10	A	504	ASN	0	0.063	0.025	11.389	0.030	0.030	0.000	0.000	0.000	0.000
11	A	505	ILE	0	-0.027	-0.011	8.862	0.007	0.007	0.000	0.000	0.000	0.000
12	A	506	GLY	0	0.054	0.037	11.967	-0.028	-0.028	0.000	0.000	0.000	0.000
13	A	507	TRP	0	0.054	0.038	9.722	0.007	0.007	0.000	0.000	0.000	0.000
14	A	508	MET	0	-0.060	-0.020	6.683	-0.056	-0.056	0.000	0.000	0.000	0.000
15	A	509	VAL	0	0.000	-0.006	10.972	0.038	0.038	0.000	0.000	0.000	0.000
16	A	510	SER	0	-0.018	-0.010	10.424	-0.063	-0.063	0.000	0.000	0.000	0.000
17	A	511	LEU	0	-0.010	-0.006	11.334	0.062	0.062	0.000	0.000	0.000	0.000
18	A	512	ARG	1	0.839	0.896	12.434	-0.015	-0.015	0.000	0.000	0.000	0.000
19	A	513	TYR	0	-0.008	-0.035	15.479	0.001	0.001	0.000	0.000	0.000	0.000
20	A	514	ARG	1	0.848	0.895	17.300	0.107	0.107	0.000	0.000	0.000	0.000
21	A	515	ASN	0	0.017	0.011	19.002	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	516	LYS	1	0.884	0.952	14.342	0.151	0.151	0.000	0.000	0.000	0.000
23	A	517	HIS	0	0.038	0.036	7.242	0.232	0.232	0.000	0.000	0.000	0.000
24	A	518	ILE	0	-0.054	-0.025	11.278	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	519	CYS	0	-0.087	-0.015	9.245	-0.167	-0.167	0.000	0.000	0.000	0.000
26	A	520	GLY	0	0.041	0.035	8.069	0.093	0.093	0.000	0.000	0.000	0.000
27	A	521	GLY	0	0.031	0.011	8.934	0.034	0.034	0.000	0.000	0.000	0.000
28	A	522	SER	0	-0.014	-0.006	11.139	0.027	0.027	0.000	0.000	0.000	0.000
29	A	523	LEU	0	-0.030	-0.004	13.216	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	524	ILE	0	-0.029	-0.023	16.476	0.012	0.012	0.000	0.000	0.000	0.000
31	A	525	LYS	1	0.860	0.929	18.749	0.046	0.046	0.000	0.000	0.000	0.000
32	A	526	GLU	-1	-0.789	-0.905	21.415	-0.036	-0.036	0.000	0.000	0.000	0.000
33	A	527	SER	0	-0.033	-0.018	23.477	0.003	0.003	0.000	0.000	0.000	0.000
34	A	528	TRP	0	-0.004	-0.003	21.336	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	529	VAL	0	0.044	0.022	15.115	0.006	0.006	0.000	0.000	0.000	0.000
36	A	530	LEU	0	-0.023	-0.001	14.995	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	531	THR	0	0.019	-0.004	12.340	-0.028	-0.028	0.000	0.000	0.000	0.000
38	A	532	ALA	0	0.042	0.019	12.630	0.030	0.030	0.000	0.000	0.000	0.000
39	A	533	ARG	1	0.812	0.866	14.405	0.236	0.236	0.000	0.000	0.000	0.000
40	A	534	GLN	0	-0.026	-0.042	13.789	0.010	0.010	0.000	0.000	0.000	0.000
41	A	536	PHE	0	0.027	-0.004	14.940	0.028	0.028	0.000	0.000	0.000	0.000
42	A	537	PRO	0	0.003	0.010	17.080	0.016	0.016	0.000	0.000	0.000	0.000
43	A	538	SER	0	-0.024	0.002	19.951	0.022	0.022	0.000	0.000	0.000	0.000
44	A	539	ARG	1	0.992	0.997	22.987	0.101	0.101	0.000	0.000	0.000	0.000
45	A	540	ASP	-1	-0.808	-0.874	25.638	-0.072	-0.072	0.000	0.000	0.000	0.000
46	A	541	LEU	0	0.044	0.003	23.887	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	542	LYS	1	0.830	0.888	24.144	0.069	0.069	0.000	0.000	0.000	0.000
48	A	543	ASP	-1	-0.789	-0.845	21.674	-0.108	-0.108	0.000	0.000	0.000	0.000
49	A	544	TYR	0	-0.081	-0.050	18.112	-0.019	-0.019	0.000	0.000	0.000	0.000
50	A	545	GLU	-1	-0.905	-0.937	18.419	-0.029	-0.029	0.000	0.000	0.000	0.000
51	A	546	ALA	0	-0.005	-0.003	16.125	-0.031	-0.031	0.000	0.000	0.000	0.000
52	A	547	TRP	0	-0.042	-0.041	14.283	0.031	0.031	0.000	0.000	0.000	0.000
53	A	548	LEU	0	0.014	-0.010	14.028	-0.023	-0.023	0.000	0.000	0.000	0.000
54	A	549	GLY	0	0.059	0.044	15.101	0.010	0.010	0.000	0.000	0.000	0.000
55	A	550	ILE	0	-0.044	-0.015	11.643	0.005	0.005	0.000	0.000	0.000	0.000
56	A	551	HIS	0	-0.009	-0.013	10.096	-0.064	-0.064	0.000	0.000	0.000	0.000
57	A	552	ASP	-1	-0.715	-0.836	9.869	0.525	0.525	0.000	0.000	0.000	0.000
58	A	553	VAL	0	0.012	0.026	8.654	-0.113	-0.113	0.000	0.000	0.000	0.000
59	A	554	HIS	0	-0.019	-0.013	10.542	-0.137	-0.137	0.000	0.000	0.000	0.000
60	A	555	GLY	0	0.019	0.007	13.646	-0.030	-0.030	0.000	0.000	0.000	0.000
61	A	556	ARG	1	0.733	0.824	12.969	-0.406	-0.406	0.000	0.000	0.000	0.000
62	A	557	GLY	0	0.034	0.020	16.946	0.034	0.034	0.000	0.000	0.000	0.000
63	A	558	ASP	-1	-0.805	-0.898	14.792	0.223	0.223	0.000	0.000	0.000	0.000
64	A	559	GLU	-1	-0.806	-0.907	18.216	0.094	0.094	0.000	0.000	0.000	0.000
65	A	560	LYS	1	0.910	0.961	21.735	-0.087	-0.087	0.000	0.000	0.000	0.000
66	A	561	CYS	0	-0.066	-0.028	17.659	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	562	LYS	1	0.839	0.901	17.689	-0.114	-0.114	0.000	0.000	0.000	0.000
68	A	563	GLN	0	-0.021	0.001	18.861	-0.021	-0.021	0.000	0.000	0.000	0.000
69	A	564	VAL	0	0.008	-0.003	18.484	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	565	LEU	0	-0.030	-0.007	20.047	0.002	0.002	0.000	0.000	0.000	0.000
71	A	566	ASN	0	0.039	0.019	20.761	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	567	VAL	0	0.034	0.018	20.490	0.000	0.000	0.000	0.000	0.000	0.000
73	A	568	SER	0	-0.035	-0.025	23.311	0.005	0.005	0.000	0.000	0.000	0.000
74	A	569	GLN	0	-0.011	-0.015	25.037	0.008	0.008	0.000	0.000	0.000	0.000
75	A	570	LEU	0	0.032	0.031	20.404	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	571	VAL	0	-0.034	-0.009	23.072	0.004	0.004	0.000	0.000	0.000	0.000
77	A	572	TYR	0	0.025	0.001	20.871	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	573	GLY	0	0.014	0.003	21.365	0.014	0.014	0.000	0.000	0.000	0.000
79	A	574	PRO	0	-0.018	-0.015	22.705	0.000	0.000	0.000	0.000	0.000	0.000
80	A	575	GLU	-1	-0.901	-0.930	23.381	-0.135	-0.135	0.000	0.000	0.000	0.000
81	A	576	GLY	0	0.027	0.014	22.349	0.006	0.006	0.000	0.000	0.000	0.000
82	A	577	SER	0	-0.075	-0.056	20.366	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	578	ASP	-1	-0.780	-0.867	16.548	-0.275	-0.275	0.000	0.000	0.000	0.000
84	A	579	LEU	0	0.003	0.020	15.872	-0.031	-0.031	0.000	0.000	0.000	0.000
85	A	580	VAL	0	-0.029	-0.015	17.139	0.017	0.017	0.000	0.000	0.000	0.000
86	A	581	LEU	0	-0.026	0.003	17.701	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	582	MET	0	0.022	0.013	16.148	0.009	0.009	0.000	0.000	0.000	0.000
88	A	583	LYS	1	0.890	0.958	20.191	0.067	0.067	0.000	0.000	0.000	0.000
89	A	584	LEU	0	0.048	0.016	19.138	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	585	ALA	0	-0.063	-0.040	23.079	0.004	0.004	0.000	0.000	0.000	0.000
91	A	586	ARG	1	0.946	0.972	25.414	0.016	0.016	0.000	0.000	0.000	0.000
92	A	587	PRO	0	-0.033	-0.009	24.966	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	588	ALA	0	0.032	0.013	21.410	0.005	0.005	0.000	0.000	0.000	0.000
94	A	589	VAL	0	-0.056	-0.021	23.408	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	590	LEU	0	-0.026	-0.007	21.390	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	591	ASP	-1	-0.885	-0.934	21.005	0.041	0.041	0.000	0.000	0.000	0.000
97	A	592	ASP	-1	-0.928	-0.975	21.146	0.072	0.072	0.000	0.000	0.000	0.000
98	A	593	PHE	0	-0.049	-0.037	17.486	0.014	0.014	0.000	0.000	0.000	0.000
99	A	594	VAL	0	-0.030	0.004	16.511	0.000	0.000	0.000	0.000	0.000	0.000
100	A	595	SER	0	-0.009	-0.020	16.917	0.004	0.004	0.000	0.000	0.000	0.000
101	A	596	THR	0	0.014	0.015	17.161	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	597	ILE	0	-0.023	-0.011	13.205	0.012	0.012	0.000	0.000	0.000	0.000
103	A	598	ASP	-1	-0.885	-0.927	16.836	-0.021	-0.021	0.000	0.000	0.000	0.000
104	A	599	LEU	0	-0.011	-0.023	17.753	-0.012	-0.012	0.000	0.000	0.000	0.000
105	A	600	PRO	0	-0.012	-0.004	18.029	0.011	0.011	0.000	0.000	0.000	0.000
106	A	601	ASN	0	0.031	0.013	20.904	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	602	TYR	0	-0.006	0.001	24.098	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	603	GLY	0	0.005	0.013	25.139	0.006	0.006	0.000	0.000	0.000	0.000
109	A	604	SER	0	-0.068	-0.043	22.906	0.002	0.002	0.000	0.000	0.000	0.000
110	A	605	THR	0	0.022	0.007	22.051	-0.011	-0.011	0.000	0.000	0.000	0.000
111	A	606	ILE	0	-0.007	0.001	17.538	0.006	0.006	0.000	0.000	0.000	0.000
112	A	607	PRO	0	0.039	0.017	20.759	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	608	GLU	-1	-0.768	-0.850	18.830	-0.010	-0.010	0.000	0.000	0.000	0.000
114	A	609	LYS	1	0.893	0.946	17.454	-0.013	-0.013	0.000	0.000	0.000	0.000
115	A	610	THR	0	-0.010	-0.014	16.153	0.013	0.013	0.000	0.000	0.000	0.000
116	A	611	SER	0	-0.002	-0.009	12.944	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	612	CYS	0	-0.069	-0.034	10.699	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	613	SER	0	-0.002	-0.016	7.041	0.050	0.050	0.000	0.000	0.000	0.000
119	A	614	VAL	0	-0.023	0.005	3.039	-0.622	-0.124	0.176	-0.125	-0.548	0.001
120	A	615	TYR	0	0.023	-0.015	3.304	-0.313	0.207	0.028	-0.152	-0.395	0.000
121	A	616	GLY	0	0.016	0.004	2.810	-1.060	-0.244	0.369	-0.374	-0.811	-0.002
122	A	617	TRP	0	-0.027	-0.012	3.185	0.202	0.792	0.199	-0.163	-0.626	-0.003
123	A	618	GLY	0	0.005	0.013	2.886	0.635	1.155	0.050	-0.194	-0.376	0.000
124	A	619	TYR	0	-0.005	-0.016	3.344	1.690	2.856	0.157	-0.484	-0.839	-0.002
125	A	620	THR	0	0.047	0.012	2.086	-7.797	-7.339	5.498	-2.878	-3.079	-0.017
126	A	621	GLY	0	-0.013	-0.010	3.592	-0.512	-0.387	0.014	-0.014	-0.125	0.000
127	A	622	LEU	0	-0.068	-0.023	6.891	-0.012	-0.012	0.000	0.000	0.000	0.000
128	A	623	ILE	0	0.004	-0.004	8.961	-0.025	-0.025	0.000	0.000	0.000	0.000
129	A	624	ASN	0	-0.010	-0.008	11.881	-0.060	-0.060	0.000	0.000	0.000	0.000
130	A	625	TYR	0	-0.054	-0.036	5.721	0.364	0.364	0.000	0.000	0.000	0.000
131	A	626	ASP	-1	-0.775	-0.873	8.976	1.315	1.315	0.000	0.000	0.000	0.000
132	A	627	GLY	0	0.033	0.017	9.067	-0.231	-0.231	0.000	0.000	0.000	0.000
133	A	628	LEU	0	-0.018	-0.001	8.943	-0.144	-0.144	0.000	0.000	0.000	0.000
134	A	629	LEU	0	-0.021	0.017	5.351	0.606	0.606	0.000	0.000	0.000	0.000
135	A	630	ARG	1	0.824	0.898	2.480	-3.523	-2.621	1.320	-0.600	-1.622	0.000
136	A	631	VAL	0	0.023	0.005	2.794	-3.192	-1.397	0.629	-0.847	-1.578	-0.010
137	A	632	ALA	0	-0.004	-0.002	2.413	-0.020	0.134	2.248	-0.618	-1.784	0.000
138	A	633	HIS	0	0.005	0.021	3.627	-0.348	-0.292	0.012	0.076	-0.143	0.000
139	A	634	LEU	0	-0.064	-0.025	6.128	-0.017	-0.017	0.000	0.000	0.000	0.000
140	A	635	TYR	0	0.005	-0.001	9.506	0.002	0.002	0.000	0.000	0.000	0.000
141	A	636	ILE	0	0.034	0.015	12.801	-0.020	-0.020	0.000	0.000	0.000	0.000
142	A	637	MET	0	-0.057	-0.032	14.845	0.008	0.008	0.000	0.000	0.000	0.000
143	A	638	GLY	0	0.042	0.028	16.896	-0.013	-0.013	0.000	0.000	0.000	0.000
144	A	639	ASN	0	0.022	-0.016	19.218	0.001	0.001	0.000	0.000	0.000	0.000
145	A	640	GLU	-1	-0.884	-0.932	20.375	-0.060	-0.060	0.000	0.000	0.000	0.000
146	A	641	LYS	1	0.872	0.912	20.700	0.021	0.021	0.000	0.000	0.000	0.000
147	A	642	CYS	0	-0.056	-0.013	13.415	-0.041	-0.041	0.000	0.000	0.000	0.000
148	A	643	SER	0	0.007	-0.019	18.179	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	644	GLN	0	0.013	-0.004	20.778	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	645	HIS	0	-0.007	0.000	16.875	0.006	0.006	0.000	0.000	0.000	0.000
151	A	646	HIS	0	-0.082	-0.046	14.020	-0.011	-0.011	0.000	0.000	0.000	0.000
152	A	647	ARG	1	0.872	0.934	18.958	0.098	0.098	0.000	0.000	0.000	0.000
153	A	648	GLY	0	0.066	0.041	22.635	0.003	0.003	0.000	0.000	0.000	0.000
154	A	649	LYS	1	0.910	0.965	20.047	0.164	0.164	0.000	0.000	0.000	0.000
155	A	650	VAL	0	0.012	-0.009	18.197	-0.015	-0.015	0.000	0.000	0.000	0.000
156	A	651	THR	0	0.005	0.026	21.722	0.008	0.008	0.000	0.000	0.000	0.000
157	A	652	LEU	0	-0.038	-0.005	16.874	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	653	ASN	0	-0.009	-0.011	21.300	0.023	0.023	0.000	0.000	0.000	0.000
159	A	654	GLU	-1	-0.828	-0.906	21.862	-0.079	-0.079	0.000	0.000	0.000	0.000
160	A	655	SER	0	0.014	0.015	21.399	0.004	0.004	0.000	0.000	0.000	0.000
161	A	656	GLU	-1	-0.828	-0.898	17.673	-0.191	-0.191	0.000	0.000	0.000	0.000
162	A	657	ILE	0	-0.011	0.001	14.279	0.025	0.025	0.000	0.000	0.000	0.000
163	A	659	ALA	0	0.041	0.025	9.983	0.027	0.027	0.000	0.000	0.000	0.000
164	A	660	GLY	0	0.044	0.009	9.601	-0.045	-0.045	0.000	0.000	0.000	0.000
165	A	661	ALA	0	0.041	0.036	8.669	0.034	0.034	0.000	0.000	0.000	0.000
166	A	662	GLU	-1	-0.864	-0.938	10.665	0.002	0.002	0.000	0.000	0.000	0.000
167	A	663	LYS	1	0.867	0.923	13.217	-0.047	-0.047	0.000	0.000	0.000	0.000
168	A	664	ILE	0	0.014	0.009	9.035	-0.029	-0.029	0.000	0.000	0.000	0.000
169	A	665	GLY	0	0.028	0.019	9.592	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	666	SER	0	-0.002	-0.003	4.634	-0.103	-0.062	-0.001	-0.006	-0.033	0.000
171	A	667	GLY	0	0.005	-0.001	3.618	-0.306	0.029	0.009	-0.080	-0.264	0.000
172	A	668	PRO	0	-0.006	0.010	2.451	-2.218	-0.221	2.345	-1.959	-2.382	-0.015
173	A	669	CYS	0	-0.100	-0.048	3.395	0.541	0.836	0.020	0.198	-0.512	-0.001
174	A	670	GLU	-1	-0.792	-0.893	4.860	-1.213	-1.098	-0.001	-0.002	-0.112	0.000
175	A	671	GLY	0	0.045	0.031	5.504	-0.463	-0.463	0.000	0.000	0.000	0.000
176	A	672	ASP	-1	-0.754	-0.883	2.333	-14.006	-10.385	4.284	-3.341	-4.564	-0.044
177	A	673	TYR	0	-0.080	-0.075	5.200	0.474	0.506	-0.001	-0.003	-0.027	0.000
178	A	674	GLY	0	0.040	0.006	8.501	0.046	0.046	0.000	0.000	0.000	0.000
179	A	675	GLY	0	0.003	0.008	6.946	0.124	0.124	0.000	0.000	0.000	0.000
180	A	676	PRO	0	-0.021	-0.009	7.459	0.022	0.022	0.000	0.000	0.000	0.000
181	A	677	LEU	0	-0.016	-0.008	7.540	-0.015	-0.015	0.000	0.000	0.000	0.000
182	A	678	VAL	0	-0.016	-0.016	9.354	0.007	0.007	0.000	0.000	0.000	0.000
183	A	680	GLU	-1	-0.773	-0.848	13.792	0.094	0.094	0.000	0.000	0.000	0.000
184	A	681	GLN	0	-0.001	0.009	16.757	0.007	0.007	0.000	0.000	0.000	0.000
185	A	682	HIS	0	0.038	0.021	19.990	0.006	0.006	0.000	0.000	0.000	0.000
186	A	683	LYS	1	0.940	0.960	20.571	-0.042	-0.042	0.000	0.000	0.000	0.000
187	A	684	MET	0	0.000	-0.003	20.159	0.002	0.002	0.000	0.000	0.000	0.000
188	A	685	ARG	1	0.805	0.875	13.716	-0.094	-0.094	0.000	0.000	0.000	0.000
189	A	686	MET	0	0.032	0.016	16.050	-0.010	-0.010	0.000	0.000	0.000	0.000
190	A	687	VAL	0	0.015	0.015	12.328	0.004	0.004	0.000	0.000	0.000	0.000
191	A	688	LEU	0	0.015	-0.022	14.224	-0.009	-0.009	0.000	0.000	0.000	0.000
192	A	689	GLY	0	-0.007	-0.007	13.197	0.001	0.001	0.000	0.000	0.000	0.000
193	A	690	VAL	0	-0.027	0.002	10.910	0.002	0.002	0.000	0.000	0.000	0.000
194	A	691	ILE	0	-0.034	-0.003	4.537	-0.049	0.027	-0.001	-0.004	-0.070	0.000
195	A	692	VAL	0	0.042	0.020	8.802	-0.009	-0.009	0.000	0.000	0.000	0.000
196	A	693	PRO	0	0.017	0.003	10.161	-0.065	-0.065	0.000	0.000	0.000	0.000
197	A	694	GLY	0	0.048	0.045	10.427	0.094	0.094	0.000	0.000	0.000	0.000
198	A	695	ARG	1	0.857	0.915	11.719	0.231	0.231	0.000	0.000	0.000	0.000
199	A	696	GLY	0	0.013	0.005	11.453	0.057	0.057	0.000	0.000	0.000	0.000
200	A	698	ALA	0	0.006	0.018	5.808	0.081	0.081	0.000	0.000	0.000	0.000
201	A	699	ILE	0	0.017	0.020	7.807	0.086	0.086	0.000	0.000	0.000	0.000
202	A	700	PRO	0	0.027	-0.003	11.667	0.032	0.032	0.000	0.000	0.000	0.000
203	A	701	ASN	0	-0.040	-0.019	13.012	0.000	0.000	0.000	0.000	0.000	0.000
204	A	702	ARG	1	0.866	0.943	13.004	0.168	0.168	0.000	0.000	0.000	0.000
205	A	703	PRO	0	0.024	0.010	11.276	-0.021	-0.021	0.000	0.000	0.000	0.000
206	A	704	GLY	0	0.022	0.031	9.394	-0.043	-0.043	0.000	0.000	0.000	0.000
207	A	705	ILE	0	0.009	-0.014	10.375	0.051	0.051	0.000	0.000	0.000	0.000
208	A	706	PHE	0	-0.033	-0.015	7.489	-0.066	-0.066	0.000	0.000	0.000	0.000
209	A	707	VAL	0	0.044	0.028	12.917	0.041	0.041	0.000	0.000	0.000	0.000
210	A	708	ARG	1	0.841	0.911	15.163	0.085	0.085	0.000	0.000	0.000	0.000
211	A	709	VAL	0	0.035	0.019	15.443	0.009	0.009	0.000	0.000	0.000	0.000
212	A	710	ALA	0	0.008	0.001	18.170	0.009	0.009	0.000	0.000	0.000	0.000
213	A	711	TYR	0	-0.090	-0.059	20.981	0.007	0.007	0.000	0.000	0.000	0.000
214	A	712	TYR	0	0.063	0.015	19.760	0.008	0.008	0.000	0.000	0.000	0.000
215	A	713	ALA	0	0.039	0.027	22.172	0.002	0.002	0.000	0.000	0.000	0.000
216	A	714	LYS	1	0.927	0.958	23.229	0.050	0.050	0.000	0.000	0.000	0.000
217	A	715	TRP	0	-0.013	0.002	20.541	0.005	0.005	0.000	0.000	0.000	0.000
218	A	716	ILE	0	0.063	0.023	19.533	0.004	0.004	0.000	0.000	0.000	0.000
219	A	717	HIS	0	0.049	0.009	23.780	0.003	0.003	0.000	0.000	0.000	0.000
220	A	718	LYS	1	0.863	0.938	26.488	0.063	0.063	0.000	0.000	0.000	0.000
221	A	719	ILE	0	-0.029	0.004	24.853	0.002	0.002	0.000	0.000	0.000	0.000
222	A	720	ILE	0	0.009	0.016	22.763	0.002	0.002	0.000	0.000	0.000	0.000
223	A	721	LEU	0	-0.033	-0.002	26.292	0.006	0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:495:VAL)