FMO DATABASE

FMODB ID: K91G3

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	OptHSide
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	-2807997.438672
FMO2-HF: Nuclear repulsion	2718121.254202
FMO2-HF: Total energy	-89876.184471
FMO2-MP2: Total energy	-90132.389151

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.
-28.759	-24.448	38.81	-19.139	-23.986	-0.115

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 : -0.042 / q_NPA : -0.034

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	-0.050	-0.044	3.198	-0.711	1.422	0.094	-1.039	-1.189	0.001
4	A	498	GLY	0	0.033	0.026	2.655	-0.563	0.225	0.385	-0.460	-0.713	0.001
5	A	499	ILE	0	-0.068	-0.037	3.454	-0.378	-0.464	0.017	0.220	-0.151	0.000
6	A	500	PRO	0	0.038	0.024	5.696	0.226	0.226	0.000	0.000	0.000	0.000
7	A	501	THR	0	0.014	0.002	6.597	-0.115	-0.115	0.000	0.000	0.000	0.000
8	A	502	ARG	1	0.951	0.967	9.109	-0.338	-0.338	0.000	0.000	0.000	0.000
9	A	503	THR	0	0.006	0.001	12.304	-0.029	-0.029	0.000	0.000	0.000	0.000
10	A	504	ASN	0	0.049	0.024	11.587	0.027	0.027	0.000	0.000	0.000	0.000
11	A	505	ILE	0	-0.037	-0.015	8.604	0.011	0.011	0.000	0.000	0.000	0.000
12	A	506	GLY	0	0.074	0.038	11.771	-0.030	-0.030	0.000	0.000	0.000	0.000
13	A	507	TRP	0	0.038	0.026	10.000	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	508	MET	0	-0.054	-0.025	6.919	-0.042	-0.042	0.000	0.000	0.000	0.000
15	A	509	VAL	0	-0.007	-0.003	10.982	0.022	0.022	0.000	0.000	0.000	0.000
16	A	510	SER	0	-0.021	-0.008	10.499	-0.063	-0.063	0.000	0.000	0.000	0.000
17	A	511	LEU	0	-0.014	-0.009	11.418	0.062	0.062	0.000	0.000	0.000	0.000
18	A	512	ARG	1	0.852	0.899	12.645	0.043	0.043	0.000	0.000	0.000	0.000
19	A	513	TYR	0	0.021	-0.003	15.593	0.017	0.017	0.000	0.000	0.000	0.000
20	A	514	ARG	1	0.811	0.878	17.332	0.130	0.130	0.000	0.000	0.000	0.000
21	A	515	ASN	0	-0.005	-0.009	18.814	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	516	LYS	1	0.901	0.964	14.276	0.201	0.201	0.000	0.000	0.000	0.000
23	A	517	HIS	0	0.024	0.038	7.112	0.246	0.246	0.000	0.000	0.000	0.000
24	A	518	ILE	0	-0.039	-0.029	11.308	-0.032	-0.032	0.000	0.000	0.000	0.000
25	A	519	CYS	0	-0.072	-0.016	9.092	-0.183	-0.183	0.000	0.000	0.000	0.000
26	A	520	GLY	0	0.047	0.043	7.959	0.082	0.082	0.000	0.000	0.000	0.000
27	A	521	GLY	0	0.028	0.009	8.867	0.029	0.029	0.000	0.000	0.000	0.000
28	A	522	SER	0	-0.012	0.000	11.454	0.046	0.046	0.000	0.000	0.000	0.000
29	A	523	LEU	0	-0.025	0.003	13.294	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	524	ILE	0	-0.022	-0.018	16.461	0.017	0.017	0.000	0.000	0.000	0.000
31	A	525	LYS	1	0.887	0.936	18.654	0.031	0.031	0.000	0.000	0.000	0.000
32	A	526	GLU	-1	-0.811	-0.896	21.315	-0.022	-0.022	0.000	0.000	0.000	0.000
33	A	527	SER	0	0.012	0.003	22.926	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	528	TRP	0	-0.032	-0.028	21.366	-0.011	-0.011	0.000	0.000	0.000	0.000
35	A	529	VAL	0	0.044	0.024	15.130	0.007	0.007	0.000	0.000	0.000	0.000
36	A	530	LEU	0	-0.030	-0.005	15.147	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	531	THR	0	0.011	-0.008	12.401	-0.028	-0.028	0.000	0.000	0.000	0.000
38	A	532	ALA	0	0.051	0.029	12.535	0.035	0.035	0.000	0.000	0.000	0.000
39	A	533	ARG	1	0.826	0.871	14.337	0.209	0.209	0.000	0.000	0.000	0.000
40	A	534	GLN	0	-0.050	-0.057	13.822	0.009	0.009	0.000	0.000	0.000	0.000
41	A	536	PHE	0	0.008	-0.010	14.813	0.020	0.020	0.000	0.000	0.000	0.000
42	A	537	PRO	0	0.001	0.014	16.968	0.018	0.018	0.000	0.000	0.000	0.000
43	A	538	SER	0	-0.007	0.012	19.787	0.026	0.026	0.000	0.000	0.000	0.000
44	A	539	ARG	1	1.004	1.007	22.600	0.101	0.101	0.000	0.000	0.000	0.000
45	A	540	ASP	-1	-0.830	-0.901	25.320	-0.085	-0.085	0.000	0.000	0.000	0.000
46	A	541	LEU	0	0.040	-0.002	23.569	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	542	LYS	1	0.833	0.904	24.221	0.084	0.084	0.000	0.000	0.000	0.000
48	A	543	ASP	-1	-0.812	-0.868	21.565	-0.133	-0.133	0.000	0.000	0.000	0.000
49	A	544	TYR	0	-0.063	-0.050	17.874	-0.024	-0.024	0.000	0.000	0.000	0.000
50	A	545	GLU	-1	-0.865	-0.912	18.613	-0.060	-0.060	0.000	0.000	0.000	0.000
51	A	546	ALA	0	-0.024	-0.014	16.335	-0.029	-0.029	0.000	0.000	0.000	0.000
52	A	547	TRP	0	-0.032	-0.042	14.461	0.027	0.027	0.000	0.000	0.000	0.000
53	A	548	LEU	0	0.014	-0.009	14.301	-0.016	-0.016	0.000	0.000	0.000	0.000
54	A	549	GLY	0	0.074	0.045	15.293	0.007	0.007	0.000	0.000	0.000	0.000
55	A	550	ILE	0	-0.029	-0.005	11.797	0.000	0.000	0.000	0.000	0.000	0.000
56	A	551	HIS	0	-0.037	-0.023	10.179	-0.045	-0.045	0.000	0.000	0.000	0.000
57	A	552	ASP	-1	-0.661	-0.817	10.218	0.335	0.335	0.000	0.000	0.000	0.000
58	A	553	VAL	0	-0.020	0.009	9.048	-0.081	-0.081	0.000	0.000	0.000	0.000
59	A	554	HIS	0	-0.026	-0.021	10.994	-0.109	-0.109	0.000	0.000	0.000	0.000
60	A	555	GLY	0	-0.015	-0.006	14.199	-0.025	-0.025	0.000	0.000	0.000	0.000
61	A	556	ARG	1	0.761	0.843	13.515	-0.223	-0.223	0.000	0.000	0.000	0.000
62	A	557	GLY	0	0.002	0.010	16.697	0.032	0.032	0.000	0.000	0.000	0.000
63	A	558	ASP	-1	-0.823	-0.913	15.093	0.162	0.162	0.000	0.000	0.000	0.000
64	A	559	GLU	-1	-0.861	-0.955	18.571	0.049	0.049	0.000	0.000	0.000	0.000
65	A	560	LYS	1	0.896	0.946	22.130	-0.068	-0.068	0.000	0.000	0.000	0.000
66	A	561	CYS	0	-0.031	-0.006	17.916	0.000	0.000	0.000	0.000	0.000	0.000
67	A	562	LYS	1	0.868	0.955	18.047	-0.055	-0.055	0.000	0.000	0.000	0.000
68	A	563	GLN	0	-0.036	-0.026	18.716	-0.016	-0.016	0.000	0.000	0.000	0.000
69	A	564	VAL	0	0.019	0.007	18.875	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	565	LEU	0	-0.042	-0.006	20.215	0.004	0.004	0.000	0.000	0.000	0.000
71	A	566	ASN	0	0.064	0.028	21.129	-0.013	-0.013	0.000	0.000	0.000	0.000
72	A	567	VAL	0	0.030	0.018	20.169	0.002	0.002	0.000	0.000	0.000	0.000
73	A	568	SER	0	-0.033	-0.020	23.255	0.004	0.004	0.000	0.000	0.000	0.000
74	A	569	GLN	0	-0.008	-0.016	24.769	0.010	0.010	0.000	0.000	0.000	0.000
75	A	570	LEU	0	0.025	0.030	20.581	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	571	VAL	0	-0.031	-0.016	23.025	0.007	0.007	0.000	0.000	0.000	0.000
77	A	572	TYR	0	-0.002	-0.008	21.246	-0.009	-0.009	0.000	0.000	0.000	0.000
78	A	573	GLY	0	0.019	0.000	21.303	0.013	0.013	0.000	0.000	0.000	0.000
79	A	574	PRO	0	-0.031	-0.021	22.474	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	575	GLU	-1	-0.899	-0.936	23.390	-0.114	-0.114	0.000	0.000	0.000	0.000
81	A	576	GLY	0	0.027	0.016	22.519	0.007	0.007	0.000	0.000	0.000	0.000
82	A	577	SER	0	-0.054	-0.042	20.058	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	578	ASP	-1	-0.792	-0.868	16.300	-0.244	-0.244	0.000	0.000	0.000	0.000
84	A	579	LEU	0	0.012	0.034	15.703	-0.030	-0.030	0.000	0.000	0.000	0.000
85	A	580	VAL	0	-0.027	-0.012	17.185	0.013	0.013	0.000	0.000	0.000	0.000
86	A	581	LEU	0	-0.031	0.002	17.871	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	582	MET	0	0.016	0.005	16.351	0.001	0.001	0.000	0.000	0.000	0.000
88	A	583	LYS	1	0.934	0.973	20.539	0.062	0.062	0.000	0.000	0.000	0.000
89	A	584	LEU	0	0.022	0.003	19.196	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	585	ALA	0	-0.094	-0.058	23.272	0.007	0.007	0.000	0.000	0.000	0.000
91	A	586	ARG	1	0.969	0.978	25.437	0.021	0.021	0.000	0.000	0.000	0.000
92	A	587	PRO	0	-0.045	-0.005	24.943	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	588	ALA	0	0.033	0.004	21.307	0.003	0.003	0.000	0.000	0.000	0.000
94	A	589	VAL	0	-0.054	-0.020	23.289	0.001	0.001	0.000	0.000	0.000	0.000
95	A	590	LEU	0	-0.021	-0.009	21.504	0.002	0.002	0.000	0.000	0.000	0.000
96	A	591	ASP	-1	-0.918	-0.958	21.204	0.039	0.039	0.000	0.000	0.000	0.000
97	A	592	ASP	-1	-0.914	-0.952	21.312	0.074	0.074	0.000	0.000	0.000	0.000
98	A	593	PHE	0	-0.053	-0.041	17.641	0.013	0.013	0.000	0.000	0.000	0.000
99	A	594	VAL	0	0.010	0.017	16.622	0.001	0.001	0.000	0.000	0.000	0.000
100	A	595	SER	0	0.005	-0.004	17.096	0.006	0.006	0.000	0.000	0.000	0.000
101	A	596	THR	0	0.019	0.016	16.888	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	597	ILE	0	-0.068	-0.032	13.022	0.014	0.014	0.000	0.000	0.000	0.000
103	A	598	ASP	-1	-0.885	-0.929	16.788	0.017	0.017	0.000	0.000	0.000	0.000
104	A	599	LEU	0	-0.013	-0.022	17.676	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	600	PRO	0	0.008	-0.001	18.384	0.008	0.008	0.000	0.000	0.000	0.000
106	A	601	ASN	0	0.020	0.009	21.114	-0.010	-0.010	0.000	0.000	0.000	0.000
107	A	602	TYR	0	-0.007	-0.015	23.945	0.001	0.001	0.000	0.000	0.000	0.000
108	A	603	GLY	0	-0.005	-0.003	24.460	0.003	0.003	0.000	0.000	0.000	0.000
109	A	604	SER	0	-0.067	-0.039	22.978	0.005	0.005	0.000	0.000	0.000	0.000
110	A	605	THR	0	0.020	0.009	22.478	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	606	ILE	0	-0.024	-0.008	17.376	0.004	0.004	0.000	0.000	0.000	0.000
112	A	607	PRO	0	0.038	0.013	20.542	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	608	GLU	-1	-0.823	-0.900	18.875	0.065	0.065	0.000	0.000	0.000	0.000
114	A	609	LYS	1	0.922	0.951	17.247	-0.075	-0.075	0.000	0.000	0.000	0.000
115	A	610	THR	0	-0.027	-0.026	15.888	0.013	0.013	0.000	0.000	0.000	0.000
116	A	611	SER	0	0.010	-0.001	13.222	0.004	0.004	0.000	0.000	0.000	0.000
117	A	612	CYS	0	-0.020	-0.018	10.812	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	613	SER	0	-0.008	-0.005	7.143	0.058	0.058	0.000	0.000	0.000	0.000
119	A	614	VAL	0	-0.018	0.010	2.947	-0.797	-0.206	0.221	-0.161	-0.652	0.001
120	A	615	TYR	0	0.024	-0.010	3.312	-0.316	0.299	0.037	-0.208	-0.445	-0.001
121	A	616	GLY	0	0.022	0.006	2.853	-1.029	-0.272	0.528	-0.387	-0.898	-0.001
122	A	617	TRP	0	-0.057	-0.044	2.871	0.373	0.956	0.397	-0.123	-0.857	-0.006
123	A	618	GLY	0	-0.005	0.004	2.944	0.587	1.179	0.075	-0.215	-0.452	0.000
124	A	619	TYR	0	0.002	-0.021	3.046	1.095	3.259	0.554	-1.169	-1.549	-0.006
125	A	620	THR	0	0.032	0.016	1.682	-4.483	-14.964	21.331	-7.415	-3.435	-0.027
126	A	621	GLY	0	-0.009	-0.005	3.867	-0.134	0.053	0.003	-0.074	-0.117	0.000
127	A	622	LEU	0	-0.064	-0.022	7.057	0.121	0.121	0.000	0.000	0.000	0.000
128	A	623	ILE	0	-0.003	-0.002	9.046	-0.053	-0.053	0.000	0.000	0.000	0.000
129	A	624	ASN	0	-0.016	-0.017	12.249	-0.049	-0.049	0.000	0.000	0.000	0.000
130	A	625	TYR	0	-0.044	-0.028	6.282	0.170	0.170	0.000	0.000	0.000	0.000
131	A	626	ASP	-1	-0.775	-0.877	9.237	0.857	0.857	0.000	0.000	0.000	0.000
132	A	627	GLY	0	0.036	0.012	9.013	-0.148	-0.148	0.000	0.000	0.000	0.000
133	A	628	LEU	0	-0.007	0.021	9.042	-0.131	-0.131	0.000	0.000	0.000	0.000
134	A	629	LEU	0	-0.027	0.022	5.286	0.488	0.488	0.000	0.000	0.000	0.000
135	A	630	ARG	1	0.858	0.922	2.379	-2.815	-1.992	0.912	-0.464	-1.272	-0.001
136	A	631	VAL	0	0.027	0.002	3.042	-2.513	-0.932	0.221	-0.667	-1.135	-0.006
137	A	632	ALA	0	-0.002	0.007	2.567	-0.350	0.070	1.572	-0.527	-1.465	0.000
138	A	633	HIS	0	0.006	0.011	3.761	-0.418	-0.321	0.007	0.025	-0.130	0.000
139	A	634	LEU	0	-0.073	-0.028	5.765	-0.032	-0.032	0.000	0.000	0.000	0.000
140	A	635	TYR	0	0.000	-0.002	9.192	-0.021	-0.021	0.000	0.000	0.000	0.000
141	A	636	ILE	0	0.002	0.007	12.829	-0.014	-0.014	0.000	0.000	0.000	0.000
142	A	637	MET	0	-0.025	-0.017	14.846	0.003	0.003	0.000	0.000	0.000	0.000
143	A	638	GLY	0	0.035	0.026	16.912	-0.013	-0.013	0.000	0.000	0.000	0.000
144	A	639	ASN	0	0.055	0.002	19.044	0.005	0.005	0.000	0.000	0.000	0.000
145	A	640	GLU	-1	-0.886	-0.935	20.355	-0.014	-0.014	0.000	0.000	0.000	0.000
146	A	641	LYS	1	0.975	0.973	20.477	-0.035	-0.035	0.000	0.000	0.000	0.000
147	A	642	CYS	0	-0.050	0.002	13.732	-0.024	-0.024	0.000	0.000	0.000	0.000
148	A	643	SER	0	0.018	-0.017	18.166	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	644	GLN	0	-0.032	-0.026	20.543	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	645	HIS	0	-0.045	-0.012	16.830	0.003	0.003	0.000	0.000	0.000	0.000
151	A	646	HIS	0	-0.087	-0.060	13.979	-0.020	-0.020	0.000	0.000	0.000	0.000
152	A	647	ARG	1	0.868	0.937	19.032	0.055	0.055	0.000	0.000	0.000	0.000
153	A	648	GLY	0	0.046	0.034	22.650	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	649	LYS	1	0.917	0.972	19.542	0.127	0.127	0.000	0.000	0.000	0.000
155	A	650	VAL	0	-0.017	-0.019	18.484	-0.010	-0.010	0.000	0.000	0.000	0.000
156	A	651	THR	0	0.023	0.028	21.717	0.010	0.010	0.000	0.000	0.000	0.000
157	A	652	LEU	0	-0.038	-0.017	17.338	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	653	ASN	0	-0.008	0.000	21.767	0.016	0.016	0.000	0.000	0.000	0.000
159	A	654	GLU	-1	-0.849	-0.913	21.829	-0.041	-0.041	0.000	0.000	0.000	0.000
160	A	655	SER	0	0.004	0.002	20.856	0.007	0.007	0.000	0.000	0.000	0.000
161	A	656	GLU	-1	-0.837	-0.908	17.432	-0.130	-0.130	0.000	0.000	0.000	0.000
162	A	657	ILE	0	-0.023	-0.018	14.271	0.021	0.021	0.000	0.000	0.000	0.000
163	A	659	ALA	0	0.032	0.025	10.275	0.020	0.020	0.000	0.000	0.000	0.000
164	A	660	GLY	0	0.037	0.008	9.329	-0.027	-0.027	0.000	0.000	0.000	0.000
165	A	661	ALA	0	0.029	0.035	8.529	0.008	0.008	0.000	0.000	0.000	0.000
166	A	662	GLU	-1	-0.873	-0.927	10.411	0.078	0.078	0.000	0.000	0.000	0.000
167	A	663	LYS	1	0.892	0.925	13.682	-0.142	-0.142	0.000	0.000	0.000	0.000
168	A	664	ILE	0	-0.003	0.007	8.849	-0.038	-0.038	0.000	0.000	0.000	0.000
169	A	665	GLY	0	0.007	0.007	9.563	0.003	0.003	0.000	0.000	0.000	0.000
170	A	666	SER	0	-0.012	-0.017	4.510	-0.132	-0.083	-0.001	-0.009	-0.038	0.000
171	A	667	GLY	0	0.005	0.007	3.576	-0.557	-0.161	0.018	-0.098	-0.315	0.001
172	A	668	PRO	0	0.000	0.011	2.521	-1.497	0.314	3.344	-2.260	-2.895	-0.020
173	A	669	CYS	0	-0.107	-0.045	3.408	0.373	0.925	0.027	0.039	-0.618	0.000
174	A	670	GLU	-1	-0.754	-0.874	4.780	-1.413	-1.284	-0.001	-0.004	-0.124	0.000
175	A	671	GLY	0	0.011	0.016	4.884	-0.934	-0.897	-0.001	-0.003	-0.034	0.000
176	A	672	ASP	-1	-0.728	-0.865	2.037	-14.729	-14.279	9.072	-4.128	-5.395	-0.051
177	A	673	TYR	0	-0.088	-0.076	4.994	0.567	0.613	-0.001	-0.007	-0.037	0.000
178	A	674	GLY	0	0.038	-0.002	8.381	0.044	0.044	0.000	0.000	0.000	0.000
179	A	675	GLY	0	0.001	0.009	7.305	0.123	0.123	0.000	0.000	0.000	0.000
180	A	676	PRO	0	-0.018	-0.004	7.222	0.030	0.030	0.000	0.000	0.000	0.000
181	A	677	LEU	0	-0.013	-0.003	7.367	0.051	0.051	0.000	0.000	0.000	0.000
182	A	678	VAL	0	-0.047	-0.037	9.310	-0.036	-0.036	0.000	0.000	0.000	0.000
183	A	680	GLU	-1	-0.779	-0.858	14.110	0.167	0.167	0.000	0.000	0.000	0.000
184	A	681	GLN	0	-0.014	0.006	17.074	0.007	0.007	0.000	0.000	0.000	0.000
185	A	682	HIS	0	0.023	0.004	20.065	0.005	0.005	0.000	0.000	0.000	0.000
186	A	683	LYS	1	0.959	0.962	20.514	-0.069	-0.069	0.000	0.000	0.000	0.000
187	A	684	MET	0	0.001	0.012	20.112	0.004	0.004	0.000	0.000	0.000	0.000
188	A	685	ARG	1	0.832	0.899	13.483	-0.166	-0.166	0.000	0.000	0.000	0.000
189	A	686	MET	0	0.012	0.013	15.994	-0.019	-0.019	0.000	0.000	0.000	0.000
190	A	687	VAL	0	0.005	0.009	12.116	0.019	0.019	0.000	0.000	0.000	0.000
191	A	688	LEU	0	0.011	-0.020	13.691	-0.017	-0.017	0.000	0.000	0.000	0.000
192	A	689	GLY	0	-0.016	-0.010	12.551	-0.009	-0.009	0.000	0.000	0.000	0.000
193	A	690	VAL	0	-0.014	0.004	10.841	0.008	0.008	0.000	0.000	0.000	0.000
194	A	691	ILE	0	-0.029	-0.005	4.504	-0.049	0.028	-0.001	-0.005	-0.070	0.000
195	A	692	VAL	0	0.043	0.023	8.725	-0.056	-0.056	0.000	0.000	0.000	0.000
196	A	693	PRO	0	0.015	0.015	10.291	-0.020	-0.020	0.000	0.000	0.000	0.000
197	A	694	GLY	0	0.044	0.031	10.199	0.102	0.102	0.000	0.000	0.000	0.000
198	A	695	ARG	1	0.891	0.932	11.456	0.194	0.194	0.000	0.000	0.000	0.000
199	A	696	GLY	0	0.036	0.012	11.242	0.048	0.048	0.000	0.000	0.000	0.000
200	A	698	ALA	0	0.009	0.025	5.906	0.065	0.065	0.000	0.000	0.000	0.000
201	A	699	ILE	0	0.014	0.008	7.812	0.028	0.028	0.000	0.000	0.000	0.000
202	A	700	PRO	0	0.046	0.007	11.542	0.044	0.044	0.000	0.000	0.000	0.000
203	A	701	ASN	0	-0.039	-0.015	13.085	-0.017	-0.017	0.000	0.000	0.000	0.000
204	A	702	ARG	1	0.926	0.978	12.897	0.079	0.079	0.000	0.000	0.000	0.000
205	A	703	PRO	0	0.022	0.017	11.371	0.003	0.003	0.000	0.000	0.000	0.000
206	A	704	GLY	0	0.003	0.005	9.552	-0.053	-0.053	0.000	0.000	0.000	0.000
207	A	705	ILE	0	0.007	-0.013	10.534	0.034	0.034	0.000	0.000	0.000	0.000
208	A	706	PHE	0	-0.038	-0.017	7.246	-0.052	-0.052	0.000	0.000	0.000	0.000
209	A	707	VAL	0	0.051	0.030	12.604	0.030	0.030	0.000	0.000	0.000	0.000
210	A	708	ARG	1	0.866	0.920	14.830	0.038	0.038	0.000	0.000	0.000	0.000
211	A	709	VAL	0	0.048	0.026	15.167	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	710	ALA	0	0.004	-0.007	17.904	0.001	0.001	0.000	0.000	0.000	0.000
213	A	711	TYR	0	-0.091	-0.047	20.576	0.002	0.002	0.000	0.000	0.000	0.000
214	A	712	TYR	0	0.054	0.014	19.522	0.003	0.003	0.000	0.000	0.000	0.000
215	A	713	ALA	0	0.036	0.033	22.355	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	714	LYS	1	0.940	0.965	23.138	0.021	0.021	0.000	0.000	0.000	0.000
217	A	715	TRP	0	-0.018	-0.003	20.643	0.004	0.004	0.000	0.000	0.000	0.000
218	A	716	ILE	0	0.066	0.023	19.417	0.000	0.000	0.000	0.000	0.000	0.000
219	A	717	HIS	0	0.041	0.012	23.644	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	718	LYS	1	0.876	0.947	26.349	0.043	0.043	0.000	0.000	0.000	0.000
221	A	719	ILE	0	-0.029	-0.001	24.774	0.002	0.002	0.000	0.000	0.000	0.000
222	A	720	ILE	0	0.016	0.019	22.716	0.001	0.001	0.000	0.000	0.000	0.000
223	A	721	LEU	0	-0.037	0.004	26.254	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)