FMO DATABASE

FMODB ID: VK5J1

Calculation Name: 5GN1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5GN1

Chain ID: A

ChEMBL ID:

UniProt ID: P31380

Base Structure: X-ray

Registration Date: 2023-09-26

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	315
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4875291.131712
FMO2-HF: Nuclear repulsion	4747226.503702
FMO2-HF: Total energy	-128064.628011
FMO2-MP2: Total energy	-128437.280668

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:810:LEU)

Summations of interaction energy for fragment #1(A:810:LEU)

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.
-10.026	-2.371	8.46	-4.426	-11.69	-0.034

Interaction energy analysis for fragmet #1(A:810:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.059 / 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	812	PRO	0	0.009	0.008	2.774	-4.370	-1.671	0.446	-1.435	-1.711	-0.009
4	A	813	LYS	1	0.922	0.965	5.130	1.904	2.049	-0.001	-0.005	-0.138	0.000
5	A	814	HIS	0	-0.015	-0.007	6.596	0.078	0.078	0.000	0.000	0.000	0.000
6	A	815	THR	0	-0.048	-0.017	10.380	0.042	0.042	0.000	0.000	0.000	0.000
7	A	816	HIS	0	-0.020	-0.018	13.053	0.065	0.065	0.000	0.000	0.000	0.000
8	A	817	ILE	0	0.001	0.002	16.639	-0.001	-0.001	0.000	0.000	0.000	0.000
9	A	818	GLN	0	-0.052	-0.023	20.052	0.006	0.006	0.000	0.000	0.000	0.000
10	A	819	TYR	0	0.003	-0.005	22.464	0.001	0.001	0.000	0.000	0.000	0.000
11	A	820	CYS	0	-0.053	-0.014	25.632	0.006	0.006	0.000	0.000	0.000	0.000
12	A	821	GLU	-1	-0.896	-0.944	28.304	-0.123	-0.123	0.000	0.000	0.000	0.000
13	A	822	LEU	0	0.049	0.029	31.993	0.002	0.002	0.000	0.000	0.000	0.000
14	A	823	ASN	0	0.026	0.010	34.260	0.006	0.006	0.000	0.000	0.000	0.000
15	A	824	ALA	0	0.029	0.000	36.302	0.001	0.001	0.000	0.000	0.000	0.000
16	A	825	ILE	0	-0.010	-0.013	38.351	0.001	0.001	0.000	0.000	0.000	0.000
17	A	826	GLN	0	0.078	0.038	31.655	0.003	0.003	0.000	0.000	0.000	0.000
18	A	827	LYS	1	0.958	0.995	37.126	0.090	0.090	0.000	0.000	0.000	0.000
19	A	828	LYS	1	0.981	0.999	39.014	0.059	0.059	0.000	0.000	0.000	0.000
20	A	829	ILE	0	-0.062	-0.029	37.880	0.002	0.002	0.000	0.000	0.000	0.000
21	A	830	TYR	0	0.068	0.024	33.275	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	831	ASP	-1	-0.866	-0.934	38.243	-0.080	-0.080	0.000	0.000	0.000	0.000
23	A	832	LYS	1	0.872	0.946	41.532	0.066	0.066	0.000	0.000	0.000	0.000
24	A	833	GLU	-1	-0.913	-0.968	37.943	-0.075	-0.075	0.000	0.000	0.000	0.000
25	A	834	ILE	0	0.005	0.006	37.307	0.000	0.000	0.000	0.000	0.000	0.000
26	A	835	GLN	0	-0.017	0.001	40.916	0.000	0.000	0.000	0.000	0.000	0.000
27	A	836	ILE	0	0.013	0.008	42.655	0.002	0.002	0.000	0.000	0.000	0.000
28	A	837	VAL	0	-0.005	-0.002	38.905	0.001	0.001	0.000	0.000	0.000	0.000
29	A	838	LEU	0	-0.005	0.006	42.041	0.001	0.001	0.000	0.000	0.000	0.000
30	A	839	GLU	-1	-0.932	-0.977	44.895	-0.055	-0.055	0.000	0.000	0.000	0.000
31	A	840	HIS	0	-0.110	-0.092	41.548	0.004	0.004	0.000	0.000	0.000	0.000
32	A	841	LYS	1	0.875	0.927	41.000	0.084	0.084	0.000	0.000	0.000	0.000
33	A	842	ARG	1	1.010	1.015	44.814	0.061	0.061	0.000	0.000	0.000	0.000
34	A	843	MET	0	-0.008	0.017	47.263	0.003	0.003	0.000	0.000	0.000	0.000
35	A	844	ILE	0	-0.087	-0.050	43.892	0.001	0.001	0.000	0.000	0.000	0.000
36	A	845	LYS	1	0.836	0.898	45.484	0.066	0.066	0.000	0.000	0.000	0.000
37	A	846	ASP	-1	-0.850	-0.893	48.771	-0.058	-0.058	0.000	0.000	0.000	0.000
38	A	847	GLY	0	-0.083	-0.031	51.514	0.002	0.002	0.000	0.000	0.000	0.000
39	A	848	GLU	-1	-0.943	-0.973	52.653	-0.052	-0.052	0.000	0.000	0.000	0.000
40	A	849	LEU	0	-0.036	-0.038	51.996	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	850	PRO	0	0.017	0.007	50.633	0.002	0.002	0.000	0.000	0.000	0.000
42	A	851	LYS	1	0.919	0.955	53.667	0.041	0.041	0.000	0.000	0.000	0.000
43	A	852	ASP	-1	-0.809	-0.887	53.924	-0.042	-0.042	0.000	0.000	0.000	0.000
44	A	853	ALA	0	-0.004	-0.015	54.726	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	854	LYS	1	0.945	0.971	49.658	0.045	0.045	0.000	0.000	0.000	0.000
46	A	855	GLU	-1	-0.874	-0.937	49.849	-0.052	-0.052	0.000	0.000	0.000	0.000
47	A	856	LYS	1	0.942	0.982	50.078	0.040	0.040	0.000	0.000	0.000	0.000
48	A	857	SER	0	-0.064	-0.047	51.246	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	858	LYS	1	0.945	0.988	42.622	0.061	0.061	0.000	0.000	0.000	0.000
50	A	859	LEU	0	0.056	0.017	46.267	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	860	GLN	0	-0.036	-0.001	46.814	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	861	SER	0	-0.053	-0.026	44.426	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	862	SER	0	-0.039	-0.015	42.284	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	863	SER	0	0.002	-0.010	39.170	0.000	0.000	0.000	0.000	0.000	0.000
55	A	864	SER	0	0.077	0.026	37.178	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	865	LYS	1	0.930	0.962	34.352	0.084	0.084	0.000	0.000	0.000	0.000
57	A	866	ASN	0	-0.051	-0.029	34.528	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	867	LEU	0	0.080	0.053	36.650	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	868	ILE	0	0.027	0.017	31.328	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	869	MET	0	-0.049	-0.019	30.003	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	870	ALA	0	0.013	0.015	32.582	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	871	LEU	0	0.055	0.028	33.594	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	872	ARG	1	0.888	0.954	25.218	0.148	0.148	0.000	0.000	0.000	0.000
64	A	873	LYS	1	0.917	0.955	29.959	0.086	0.086	0.000	0.000	0.000	0.000
65	A	874	ALA	0	0.021	0.013	31.663	0.001	0.001	0.000	0.000	0.000	0.000
66	A	875	SER	0	-0.018	-0.018	29.474	0.001	0.001	0.000	0.000	0.000	0.000
67	A	876	LEU	0	-0.062	-0.011	26.164	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	877	HIS	0	0.023	-0.017	29.465	0.001	0.001	0.000	0.000	0.000	0.000
69	A	878	PRO	0	0.034	0.017	32.159	0.002	0.002	0.000	0.000	0.000	0.000
70	A	879	LEU	0	-0.016	0.000	34.412	0.004	0.004	0.000	0.000	0.000	0.000
71	A	880	LEU	0	-0.052	-0.013	30.292	0.002	0.002	0.000	0.000	0.000	0.000
72	A	881	PHE	0	-0.033	-0.018	34.764	0.001	0.001	0.000	0.000	0.000	0.000
73	A	882	ARG	1	0.812	0.919	38.427	0.048	0.048	0.000	0.000	0.000	0.000
74	A	883	ASN	0	-0.115	-0.075	40.736	0.001	0.001	0.000	0.000	0.000	0.000
75	A	884	ILE	0	-0.011	-0.002	40.717	0.002	0.002	0.000	0.000	0.000	0.000
76	A	885	TYR	0	-0.001	-0.015	41.511	0.003	0.003	0.000	0.000	0.000	0.000
77	A	886	ASN	0	0.026	0.015	45.681	0.001	0.001	0.000	0.000	0.000	0.000
78	A	887	ASP	-1	-0.761	-0.885	48.258	-0.040	-0.040	0.000	0.000	0.000	0.000
79	A	888	LYS	1	0.865	0.931	50.967	0.033	0.033	0.000	0.000	0.000	0.000
80	A	889	ILE	0	0.021	0.001	47.680	0.002	0.002	0.000	0.000	0.000	0.000
81	A	890	ILE	0	0.075	0.036	46.800	0.002	0.002	0.000	0.000	0.000	0.000
82	A	891	THR	0	-0.043	-0.005	49.793	0.002	0.002	0.000	0.000	0.000	0.000
83	A	892	LYS	1	0.886	0.947	53.063	0.029	0.029	0.000	0.000	0.000	0.000
84	A	893	MET	0	0.041	0.034	45.392	0.000	0.000	0.000	0.000	0.000	0.000
85	A	894	SER	0	-0.001	-0.012	50.974	0.001	0.001	0.000	0.000	0.000	0.000
86	A	895	ASP	-1	-0.951	-0.977	52.177	-0.020	-0.020	0.000	0.000	0.000	0.000
87	A	896	ALA	0	0.034	0.007	52.389	0.001	0.001	0.000	0.000	0.000	0.000
88	A	897	ILE	0	0.029	0.013	47.693	0.001	0.001	0.000	0.000	0.000	0.000
89	A	898	LEU	0	0.006	-0.005	51.808	0.001	0.001	0.000	0.000	0.000	0.000
90	A	899	ASP	-1	-0.936	-0.948	54.632	-0.016	-0.016	0.000	0.000	0.000	0.000
91	A	900	GLU	-1	-0.847	-0.872	49.726	-0.017	-0.017	0.000	0.000	0.000	0.000
92	A	901	PRO	0	0.033	0.010	50.944	0.000	0.000	0.000	0.000	0.000	0.000
93	A	902	ALA	0	-0.068	-0.046	49.252	0.000	0.000	0.000	0.000	0.000	0.000
94	A	903	TYR	0	-0.030	-0.030	47.841	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	904	ALA	0	0.011	0.034	53.178	0.000	0.000	0.000	0.000	0.000	0.000
96	A	905	GLU	-1	-1.006	-1.000	56.610	-0.012	-0.012	0.000	0.000	0.000	0.000
97	A	906	ASN	0	-0.044	-0.046	56.540	0.000	0.000	0.000	0.000	0.000	0.000
98	A	907	GLY	0	0.074	0.054	54.288	0.000	0.000	0.000	0.000	0.000	0.000
99	A	908	ASN	0	-0.046	-0.016	54.957	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	909	LYS	1	0.862	0.917	54.507	0.020	0.020	0.000	0.000	0.000	0.000
101	A	910	GLU	-1	-0.932	-0.970	54.174	-0.030	-0.030	0.000	0.000	0.000	0.000
102	A	911	TYR	0	-0.016	-0.001	52.098	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	912	ILE	0	0.081	0.049	48.932	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	913	LYS	1	0.918	0.951	48.917	0.030	0.030	0.000	0.000	0.000	0.000
105	A	914	GLU	-1	-0.955	-0.972	48.917	-0.038	-0.038	0.000	0.000	0.000	0.000
106	A	915	ASP	-1	-0.870	-0.931	45.832	-0.037	-0.037	0.000	0.000	0.000	0.000
107	A	916	MET	0	-0.047	-0.041	44.733	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	917	SER	0	-0.130	-0.059	44.698	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	918	TYR	0	-0.027	-0.017	42.400	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	919	MET	0	-0.021	0.015	40.265	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	920	THR	0	-0.035	-0.024	36.028	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	921	ASP	-1	-0.681	-0.856	38.856	-0.052	-0.052	0.000	0.000	0.000	0.000
113	A	922	PHE	0	0.018	-0.001	33.070	0.003	0.003	0.000	0.000	0.000	0.000
114	A	923	GLU	-1	-0.830	-0.919	35.966	-0.058	-0.058	0.000	0.000	0.000	0.000
115	A	924	LEU	0	0.002	-0.001	37.886	0.004	0.004	0.000	0.000	0.000	0.000
116	A	925	HIS	0	0.071	0.047	36.812	0.004	0.004	0.000	0.000	0.000	0.000
117	A	926	LYS	1	0.924	0.955	34.329	0.044	0.044	0.000	0.000	0.000	0.000
118	A	927	LEU	0	0.007	0.008	38.599	0.003	0.003	0.000	0.000	0.000	0.000
119	A	928	CYS	0	-0.070	-0.044	41.847	0.003	0.003	0.000	0.000	0.000	0.000
120	A	929	CYS	0	-0.075	-0.031	39.359	0.002	0.002	0.000	0.000	0.000	0.000
121	A	930	ASN	0	-0.088	-0.030	39.781	0.003	0.003	0.000	0.000	0.000	0.000
122	A	931	PHE	0	0.019	0.026	42.095	0.002	0.002	0.000	0.000	0.000	0.000
123	A	932	PRO	0	0.047	0.015	44.117	0.000	0.000	0.000	0.000	0.000	0.000
124	A	933	ASN	0	-0.022	-0.024	46.647	0.000	0.000	0.000	0.000	0.000	0.000
125	A	934	THR	0	-0.015	-0.032	49.685	0.001	0.001	0.000	0.000	0.000	0.000
126	A	935	LEU	0	-0.033	-0.031	46.551	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	936	SER	0	0.019	0.009	45.840	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	937	LYS	1	0.927	0.966	46.498	0.022	0.022	0.000	0.000	0.000	0.000
129	A	938	TYR	0	-0.054	-0.039	46.955	0.000	0.000	0.000	0.000	0.000	0.000
130	A	939	GLN	0	-0.019	0.013	42.264	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	940	LEU	0	-0.013	-0.003	38.482	0.000	0.000	0.000	0.000	0.000	0.000
132	A	941	HIS	0	-0.072	-0.043	40.789	0.002	0.002	0.000	0.000	0.000	0.000
133	A	942	ASN	0	-0.034	-0.015	41.011	0.005	0.005	0.000	0.000	0.000	0.000
134	A	943	ASP	-1	-0.879	-0.931	36.480	-0.048	-0.048	0.000	0.000	0.000	0.000
135	A	944	GLU	-1	-0.807	-0.916	36.471	-0.052	-0.052	0.000	0.000	0.000	0.000
136	A	945	TRP	0	-0.019	-0.039	32.189	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	946	MET	0	-0.015	0.011	30.158	-0.008	-0.008	0.000	0.000	0.000	0.000
138	A	947	GLN	0	-0.027	-0.008	32.751	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	948	SER	0	-0.031	-0.049	30.433	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	949	GLY	0	0.052	0.032	31.071	0.000	0.000	0.000	0.000	0.000	0.000
141	A	950	LYS	1	0.822	0.905	23.958	0.178	0.178	0.000	0.000	0.000	0.000
142	A	951	ILE	0	-0.031	-0.004	26.174	-0.009	-0.009	0.000	0.000	0.000	0.000
143	A	952	ASP	-1	-0.890	-0.941	27.608	-0.094	-0.094	0.000	0.000	0.000	0.000
144	A	953	ALA	0	-0.051	-0.029	24.918	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	954	LEU	0	-0.006	-0.004	21.394	-0.009	-0.009	0.000	0.000	0.000	0.000
146	A	955	LYS	1	1.001	1.005	23.415	0.073	0.073	0.000	0.000	0.000	0.000
147	A	956	LYS	1	0.947	0.977	24.844	0.144	0.144	0.000	0.000	0.000	0.000
148	A	957	LEU	0	-0.006	-0.009	17.980	0.003	0.003	0.000	0.000	0.000	0.000
149	A	958	LEU	0	0.026	0.002	19.759	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	959	LYS	1	0.927	0.988	21.656	0.081	0.081	0.000	0.000	0.000	0.000
151	A	960	THR	0	-0.024	-0.010	19.552	0.009	0.009	0.000	0.000	0.000	0.000
152	A	961	ILE	0	-0.027	-0.013	16.138	0.006	0.006	0.000	0.000	0.000	0.000
153	A	962	ILE	0	0.021	0.012	18.526	0.017	0.017	0.000	0.000	0.000	0.000
154	A	963	VAL	0	-0.034	-0.013	20.607	0.018	0.018	0.000	0.000	0.000	0.000
155	A	964	ASP	-1	-0.909	-0.950	21.974	-0.061	-0.061	0.000	0.000	0.000	0.000
156	A	965	LYS	1	0.891	0.944	15.247	0.253	0.253	0.000	0.000	0.000	0.000
157	A	966	GLN	0	-0.093	-0.031	17.697	0.032	0.032	0.000	0.000	0.000	0.000
158	A	967	GLU	-1	-0.904	-0.948	13.492	-0.134	-0.134	0.000	0.000	0.000	0.000
159	A	968	LYS	1	0.784	0.874	13.897	-0.041	-0.041	0.000	0.000	0.000	0.000
160	A	969	VAL	0	-0.050	-0.035	13.799	-0.049	-0.049	0.000	0.000	0.000	0.000
161	A	970	LEU	0	-0.015	0.001	10.757	0.031	0.031	0.000	0.000	0.000	0.000
162	A	971	ILE	0	0.005	0.002	14.627	-0.040	-0.040	0.000	0.000	0.000	0.000
163	A	972	PHE	0	0.011	0.004	12.607	0.017	0.017	0.000	0.000	0.000	0.000
164	A	973	SER	0	-0.014	-0.048	18.002	0.000	0.000	0.000	0.000	0.000	0.000
165	A	974	LEU	0	-0.059	-0.031	20.701	0.008	0.008	0.000	0.000	0.000	0.000
166	A	975	PHE	0	-0.066	-0.028	22.801	0.015	0.015	0.000	0.000	0.000	0.000
167	A	976	THR	0	-0.004	-0.030	25.801	0.002	0.002	0.000	0.000	0.000	0.000
168	A	977	GLN	0	0.015	0.009	27.033	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	978	VAL	0	0.011	0.011	25.036	0.005	0.005	0.000	0.000	0.000	0.000
170	A	979	LEU	0	-0.039	-0.017	21.813	0.001	0.001	0.000	0.000	0.000	0.000
171	A	980	ASP	-1	-0.803	-0.900	25.743	-0.063	-0.063	0.000	0.000	0.000	0.000
172	A	981	ILE	0	-0.042	-0.012	29.259	0.005	0.005	0.000	0.000	0.000	0.000
173	A	982	LEU	0	-0.011	-0.023	22.976	0.003	0.003	0.000	0.000	0.000	0.000
174	A	983	GLU	-1	-0.860	-0.900	26.532	-0.051	-0.051	0.000	0.000	0.000	0.000
175	A	984	MET	0	-0.040	-0.012	28.004	0.006	0.006	0.000	0.000	0.000	0.000
176	A	985	VAL	0	-0.003	-0.005	27.316	0.003	0.003	0.000	0.000	0.000	0.000
177	A	986	LEU	0	-0.043	-0.026	22.959	0.000	0.000	0.000	0.000	0.000	0.000
178	A	987	SER	0	-0.005	0.006	27.095	0.007	0.007	0.000	0.000	0.000	0.000
179	A	988	THR	0	0.037	0.028	30.122	0.004	0.004	0.000	0.000	0.000	0.000
180	A	989	LEU	0	-0.126	-0.074	26.571	0.000	0.000	0.000	0.000	0.000	0.000
181	A	990	ASP	-1	-0.930	-0.944	28.622	-0.018	-0.018	0.000	0.000	0.000	0.000
182	A	991	TYR	0	-0.017	-0.010	23.677	0.002	0.002	0.000	0.000	0.000	0.000
183	A	992	LYS	1	0.878	0.917	24.270	-0.021	-0.021	0.000	0.000	0.000	0.000
184	A	993	PHE	0	-0.014	-0.018	21.918	-0.008	-0.008	0.000	0.000	0.000	0.000
185	A	994	LEU	0	-0.024	-0.004	19.758	0.013	0.013	0.000	0.000	0.000	0.000
186	A	995	ARG	1	0.809	0.862	21.143	0.051	0.051	0.000	0.000	0.000	0.000
187	A	996	LEU	0	-0.028	0.001	17.900	0.013	0.013	0.000	0.000	0.000	0.000
188	A	997	ASP	-1	-0.790	-0.895	20.283	-0.091	-0.091	0.000	0.000	0.000	0.000
189	A	998	GLY	0	-0.050	-0.058	22.420	0.007	0.007	0.000	0.000	0.000	0.000
190	A	999	SER	0	-0.059	-0.023	23.952	0.008	0.008	0.000	0.000	0.000	0.000
191	A	1000	THR	0	-0.013	-0.005	22.971	0.005	0.005	0.000	0.000	0.000	0.000
192	A	1001	GLN	0	0.043	0.028	25.030	0.002	0.002	0.000	0.000	0.000	0.000
193	A	1002	VAL	0	0.028	-0.002	22.527	0.002	0.002	0.000	0.000	0.000	0.000
194	A	1003	ASN	0	0.008	-0.008	23.093	0.008	0.008	0.000	0.000	0.000	0.000
195	A	1004	ASP	-1	-0.886	-0.938	24.330	0.016	0.016	0.000	0.000	0.000	0.000
196	A	1005	ARG	1	0.900	0.954	19.469	0.038	0.038	0.000	0.000	0.000	0.000
197	A	1006	GLN	0	-0.024	-0.007	17.605	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	1007	LEU	0	0.045	0.025	20.477	0.009	0.009	0.000	0.000	0.000	0.000
199	A	1008	LEU	0	-0.018	-0.005	20.763	0.005	0.005	0.000	0.000	0.000	0.000
200	A	1009	ILE	0	0.011	-0.006	15.146	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	1010	ASP	-1	-0.851	-0.926	17.373	0.136	0.136	0.000	0.000	0.000	0.000
202	A	1011	LYS	1	0.946	0.969	19.235	-0.017	-0.017	0.000	0.000	0.000	0.000
203	A	1012	PHE	0	0.001	0.007	13.553	0.002	0.002	0.000	0.000	0.000	0.000
204	A	1013	TYR	0	-0.066	-0.067	11.102	0.027	0.027	0.000	0.000	0.000	0.000
205	A	1014	GLU	-1	-1.026	-0.997	16.603	0.129	0.129	0.000	0.000	0.000	0.000
206	A	1015	ASP	-1	-0.789	-0.891	20.094	0.057	0.057	0.000	0.000	0.000	0.000
207	A	1016	LYS	1	0.906	0.940	15.783	-0.199	-0.199	0.000	0.000	0.000	0.000
208	A	1017	ASP	-1	-0.829	-0.885	20.468	0.009	0.009	0.000	0.000	0.000	0.000
209	A	1018	ILE	0	-0.027	0.007	20.605	-0.015	-0.015	0.000	0.000	0.000	0.000
210	A	1019	PRO	0	0.000	0.003	18.681	0.002	0.002	0.000	0.000	0.000	0.000
211	A	1020	ILE	0	0.031	0.007	17.535	-0.024	-0.024	0.000	0.000	0.000	0.000
212	A	1021	PHE	0	-0.002	-0.002	16.044	0.021	0.021	0.000	0.000	0.000	0.000
213	A	1022	ILE	0	-0.019	0.001	17.390	-0.033	-0.033	0.000	0.000	0.000	0.000
214	A	1023	LEU	0	0.022	-0.003	15.137	0.017	0.017	0.000	0.000	0.000	0.000
215	A	1024	SER	0	-0.003	0.007	19.050	-0.006	-0.006	0.000	0.000	0.000	0.000
216	A	1025	THR	0	0.065	0.010	16.431	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	1026	LYS	1	0.869	0.973	16.577	0.089	0.089	0.000	0.000	0.000	0.000
218	A	1027	ALA	0	0.002	0.000	16.990	0.007	0.007	0.000	0.000	0.000	0.000
219	A	1028	GLY	0	-0.015	-0.016	13.169	0.003	0.003	0.000	0.000	0.000	0.000
220	A	1029	GLY	0	-0.048	-0.025	12.889	-0.020	-0.020	0.000	0.000	0.000	0.000
221	A	1030	PHE	0	-0.065	-0.031	15.426	0.022	0.022	0.000	0.000	0.000	0.000
222	A	1031	GLY	0	-0.024	-0.006	12.620	0.025	0.025	0.000	0.000	0.000	0.000
223	A	1032	ILE	0	0.021	0.022	13.022	0.041	0.041	0.000	0.000	0.000	0.000
224	A	1033	ASN	0	0.004	-0.015	7.848	-0.095	-0.095	0.000	0.000	0.000	0.000
225	A	1034	LEU	0	0.044	0.032	9.301	0.052	0.052	0.000	0.000	0.000	0.000
226	A	1035	VAL	0	0.008	0.007	5.431	-0.085	-0.085	0.000	0.000	0.000	0.000
227	A	1036	CYS	0	-0.062	-0.008	7.966	0.041	0.041	0.000	0.000	0.000	0.000
228	A	1037	ALA	0	-0.002	0.012	10.214	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	1038	ASN	0	-0.039	-0.020	8.368	0.016	0.016	0.000	0.000	0.000	0.000
230	A	1039	ASN	0	-0.042	-0.030	9.330	-0.150	-0.150	0.000	0.000	0.000	0.000
231	A	1040	VAL	0	-0.002	-0.003	9.956	0.030	0.030	0.000	0.000	0.000	0.000
232	A	1041	ILE	0	0.010	0.006	12.754	-0.024	-0.024	0.000	0.000	0.000	0.000
233	A	1042	ILE	0	-0.018	-0.008	13.961	0.017	0.017	0.000	0.000	0.000	0.000
234	A	1043	PHE	0	0.025	0.000	17.631	0.009	0.009	0.000	0.000	0.000	0.000
235	A	1044	ASP	-1	-0.737	-0.857	20.885	-0.167	-0.167	0.000	0.000	0.000	0.000
236	A	1045	GLN	0	0.002	0.011	19.505	0.005	0.005	0.000	0.000	0.000	0.000
237	A	1046	SER	0	0.012	-0.009	18.654	0.035	0.035	0.000	0.000	0.000	0.000
238	A	1047	PHE	0	0.012	0.003	20.490	-0.013	-0.013	0.000	0.000	0.000	0.000
239	A	1048	ASN	0	0.003	-0.004	18.546	-0.020	-0.020	0.000	0.000	0.000	0.000
240	A	1049	PRO	0	0.020	-0.006	16.169	-0.017	-0.017	0.000	0.000	0.000	0.000
241	A	1050	HIS	0	-0.014	-0.003	12.938	-0.084	-0.084	0.000	0.000	0.000	0.000
242	A	1051	ASP	-1	-0.850	-0.927	13.409	-0.276	-0.276	0.000	0.000	0.000	0.000
243	A	1052	ASP	-1	-0.790	-0.914	14.170	-0.343	-0.343	0.000	0.000	0.000	0.000
244	A	1053	ARG	1	0.851	0.931	9.896	0.492	0.492	0.000	0.000	0.000	0.000
245	A	1054	GLN	0	0.059	0.038	9.271	-0.144	-0.144	0.000	0.000	0.000	0.000
246	A	1055	ALA	0	0.014	0.008	10.360	0.004	0.004	0.000	0.000	0.000	0.000
247	A	1056	ALA	0	0.013	0.010	8.925	0.004	0.004	0.000	0.000	0.000	0.000
248	A	1057	ASP	-1	-0.868	-0.938	5.751	-1.455	-1.455	0.000	0.000	0.000	0.000
249	A	1058	ARG	1	0.783	0.898	6.815	0.451	0.451	0.000	0.000	0.000	0.000
250	A	1059	ALA	0	0.041	0.031	6.894	0.148	0.148	0.000	0.000	0.000	0.000
251	A	1060	HIS	0	-0.048	-0.022	2.209	-2.069	-0.515	3.700	-1.389	-3.866	-0.009
252	A	1061	ARG	1	0.902	0.959	2.744	-2.178	-0.608	1.080	-0.719	-1.931	-0.005
253	A	1062	VAL	0	0.041	0.002	2.566	-0.090	0.246	2.719	-0.485	-2.570	-0.010
254	A	1063	GLY	0	0.008	0.002	3.580	-0.504	-0.457	-0.002	0.114	-0.159	0.000
255	A	1064	GLN	0	-0.038	-0.010	2.646	-0.745	-0.069	0.505	-0.279	-0.902	0.000
256	A	1065	THR	0	-0.036	-0.019	3.673	0.188	0.816	0.013	-0.228	-0.413	-0.001
257	A	1066	LYS	1	0.949	0.975	5.957	-0.160	-0.160	0.000	0.000	0.000	0.000
258	A	1067	GLU	-1	-0.866	-0.940	5.200	-1.067	-1.067	0.000	0.000	0.000	0.000
259	A	1068	VAL	0	-0.034	-0.014	5.212	0.277	0.277	0.000	0.000	0.000	0.000
260	A	1069	ASN	0	-0.004	0.005	7.619	-0.151	-0.151	0.000	0.000	0.000	0.000
261	A	1070	ILE	0	0.006	-0.004	8.427	0.055	0.055	0.000	0.000	0.000	0.000
262	A	1071	THR	0	-0.006	-0.006	12.504	0.015	0.015	0.000	0.000	0.000	0.000
263	A	1072	THR	0	0.004	0.008	16.309	0.004	0.004	0.000	0.000	0.000	0.000
264	A	1073	LEU	0	-0.032	-0.003	18.544	0.009	0.009	0.000	0.000	0.000	0.000
265	A	1074	ILE	0	-0.010	-0.004	21.621	0.002	0.002	0.000	0.000	0.000	0.000
266	A	1075	THR	0	-0.028	-0.031	24.661	0.004	0.004	0.000	0.000	0.000	0.000
267	A	1076	LYS	1	0.934	0.966	28.413	0.145	0.145	0.000	0.000	0.000	0.000
268	A	1077	ASP	-1	-0.956	-0.972	30.360	-0.102	-0.102	0.000	0.000	0.000	0.000
269	A	1078	SER	0	-0.016	-0.009	29.630	0.006	0.006	0.000	0.000	0.000	0.000
270	A	1079	ILE	0	0.025	0.004	29.773	-0.008	-0.008	0.000	0.000	0.000	0.000
271	A	1080	GLU	-1	-0.821	-0.915	25.786	-0.186	-0.186	0.000	0.000	0.000	0.000
272	A	1081	GLU	-1	-0.847	-0.911	25.810	-0.177	-0.177	0.000	0.000	0.000	0.000
273	A	1082	LYS	1	0.830	0.919	26.954	0.132	0.132	0.000	0.000	0.000	0.000
274	A	1083	ILE	0	-0.021	-0.021	23.652	-0.006	-0.006	0.000	0.000	0.000	0.000
275	A	1084	HIS	0	-0.005	-0.003	19.284	-0.013	-0.013	0.000	0.000	0.000	0.000
276	A	1085	GLN	0	-0.051	-0.019	22.778	-0.013	-0.013	0.000	0.000	0.000	0.000
277	A	1086	LEU	0	-0.015	-0.011	24.938	-0.005	-0.005	0.000	0.000	0.000	0.000
278	A	1087	ALA	0	-0.013	0.023	20.969	0.005	0.005	0.000	0.000	0.000	0.000
279	A	1088	LYS	1	0.897	0.944	21.603	0.167	0.167	0.000	0.000	0.000	0.000
280	A	1089	ASN	0	-0.015	-0.010	15.105	0.000	0.000	0.000	0.000	0.000	0.000
281	A	1090	LYS	1	0.949	0.975	18.465	0.192	0.192	0.000	0.000	0.000	0.000
282	A	1091	LEU	0	0.035	0.021	16.674	-0.019	-0.019	0.000	0.000	0.000	0.000
283	A	1092	ALA	0	-0.016	0.002	19.131	0.013	0.013	0.000	0.000	0.000	0.000
284	A	1093	LEU	0	0.045	-0.003	21.601	0.002	0.002	0.000	0.000	0.000	0.000
285	A	1094	ASP	-1	-0.895	-0.943	23.747	-0.111	-0.111	0.000	0.000	0.000	0.000
286	A	1095	SER	0	-0.002	-0.014	19.605	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	1096	TYR	0	-0.064	-0.020	21.062	0.004	0.004	0.000	0.000	0.000	0.000
288	A	1097	ILE	0	-0.018	-0.002	23.424	0.013	0.013	0.000	0.000	0.000	0.000
289	A	1098	SER	0	-0.034	-0.036	22.998	-0.004	-0.004	0.000	0.000	0.000	0.000
290	A	1099	GLU	-1	-0.811	-0.911	20.153	-0.058	-0.058	0.000	0.000	0.000	0.000
291	A	1100	ASP	-1	-0.811	-0.891	21.511	-0.120	-0.120	0.000	0.000	0.000	0.000
292	A	1101	LYS	1	0.842	0.905	22.728	0.064	0.064	0.000	0.000	0.000	0.000
293	A	1102	LYS	1	0.847	0.937	22.354	0.161	0.161	0.000	0.000	0.000	0.000
294	A	1103	SER	0	0.027	0.007	25.690	-0.007	-0.007	0.000	0.000	0.000	0.000
295	A	1104	GLN	0	0.076	0.042	27.623	-0.005	-0.005	0.000	0.000	0.000	0.000
296	A	1105	ASP	-1	-0.792	-0.894	24.803	-0.159	-0.159	0.000	0.000	0.000	0.000
297	A	1106	VAL	0	-0.014	-0.003	27.038	0.000	0.000	0.000	0.000	0.000	0.000
298	A	1107	LEU	0	0.025	0.013	26.313	-0.004	-0.004	0.000	0.000	0.000	0.000
299	A	1108	GLU	-1	-0.912	-0.974	29.197	-0.098	-0.098	0.000	0.000	0.000	0.000
300	A	1109	SER	0	-0.014	-0.026	31.388	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	1110	LYS	1	0.999	1.009	33.276	0.092	0.092	0.000	0.000	0.000	0.000
302	A	1111	VAL	0	0.003	0.012	28.239	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	1112	SER	0	0.009	0.005	31.443	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	1113	ASP	-1	-0.847	-0.916	33.453	-0.087	-0.087	0.000	0.000	0.000	0.000
305	A	1114	MET	0	-0.022	0.002	29.331	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	1115	LEU	0	-0.045	-0.038	28.896	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	1116	GLU	-1	-0.827	-0.908	33.293	-0.083	-0.083	0.000	0.000	0.000	0.000
308	A	1117	ASP	-1	-0.895	-0.939	36.811	-0.089	-0.089	0.000	0.000	0.000	0.000
309	A	1118	ILE	0	0.003	0.008	32.415	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	1119	ILE	0	-0.019	-0.022	33.616	0.000	0.000	0.000	0.000	0.000	0.000
311	A	1120	TYR	0	-0.007	-0.004	36.942	0.004	0.004	0.000	0.000	0.000	0.000
312	A	1121	ASP	-1	-0.914	-0.972	39.148	-0.090	-0.090	0.000	0.000	0.000	0.000
313	A	1122	GLU	-1	-0.944	-0.972	34.928	-0.126	-0.126	0.000	0.000	0.000	0.000
314	A	1123	LEU	0	-0.091	-0.026	39.376	0.001	0.001	0.000	0.000	0.000	0.000
315	A	1124	GLU	-1	-0.987	-0.986	41.942	-0.067	-0.067	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:810:LEU)