FMO DATABASE

FMODB ID: GY6Z1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4888127.763326
FMO2-HF: Nuclear repulsion	4760060.423045
FMO2-HF: Total energy	-128067.340281
FMO2-MP2: Total energy	-128439.991109

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.
-12.683	-3.341	7.607	-4.749	-12.198	-0.032

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 : -0.009 / q_NPA : 0.002

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	0.020	0.015	2.937	-3.792	-0.589	0.469	-1.743	-1.929	-0.007
4	A	813	LYS	1	0.798	0.882	5.019	1.664	1.830	-0.001	-0.005	-0.160	0.000
5	A	814	HIS	0	-0.039	-0.025	6.926	0.142	0.142	0.000	0.000	0.000	0.000
6	A	815	THR	0	-0.040	-0.025	10.709	0.042	0.042	0.000	0.000	0.000	0.000
7	A	816	HIS	0	-0.008	-0.002	13.356	0.080	0.080	0.000	0.000	0.000	0.000
8	A	817	ILE	0	0.023	0.000	16.661	0.019	0.019	0.000	0.000	0.000	0.000
9	A	818	GLN	0	-0.031	-0.003	19.972	0.002	0.002	0.000	0.000	0.000	0.000
10	A	819	TYR	0	-0.023	-0.036	22.109	0.008	0.008	0.000	0.000	0.000	0.000
11	A	820	CYS	0	-0.067	-0.012	24.943	0.001	0.001	0.000	0.000	0.000	0.000
12	A	821	GLU	-1	-0.799	-0.905	27.725	-0.145	-0.145	0.000	0.000	0.000	0.000
13	A	822	LEU	0	0.006	0.001	31.540	0.004	0.004	0.000	0.000	0.000	0.000
14	A	823	ASN	0	0.028	0.021	33.914	0.008	0.008	0.000	0.000	0.000	0.000
15	A	824	ALA	0	0.014	-0.009	35.869	0.003	0.003	0.000	0.000	0.000	0.000
16	A	825	ILE	0	-0.030	-0.008	37.807	0.004	0.004	0.000	0.000	0.000	0.000
17	A	826	GLN	0	0.042	0.002	31.007	0.001	0.001	0.000	0.000	0.000	0.000
18	A	827	LYS	1	0.880	0.967	36.310	0.103	0.103	0.000	0.000	0.000	0.000
19	A	828	LYS	1	1.006	1.000	38.397	0.063	0.063	0.000	0.000	0.000	0.000
20	A	829	ILE	0	-0.069	-0.023	37.656	0.005	0.005	0.000	0.000	0.000	0.000
21	A	830	TYR	0	0.035	0.005	33.712	0.001	0.001	0.000	0.000	0.000	0.000
22	A	831	ASP	-1	-0.836	-0.934	38.042	-0.076	-0.076	0.000	0.000	0.000	0.000
23	A	832	LYS	1	0.851	0.945	41.426	0.055	0.055	0.000	0.000	0.000	0.000
24	A	833	GLU	-1	-0.822	-0.919	38.867	-0.048	-0.048	0.000	0.000	0.000	0.000
25	A	834	ILE	0	-0.003	0.010	37.255	0.001	0.001	0.000	0.000	0.000	0.000
26	A	835	GLN	0	-0.095	-0.047	40.959	0.000	0.000	0.000	0.000	0.000	0.000
27	A	836	ILE	0	0.040	0.021	43.022	0.002	0.002	0.000	0.000	0.000	0.000
28	A	837	VAL	0	-0.004	-0.005	38.692	0.002	0.002	0.000	0.000	0.000	0.000
29	A	838	LEU	0	0.022	0.015	42.131	0.002	0.002	0.000	0.000	0.000	0.000
30	A	839	GLU	-1	-0.906	-0.955	44.850	-0.042	-0.042	0.000	0.000	0.000	0.000
31	A	840	HIS	0	-0.059	-0.049	41.564	0.005	0.005	0.000	0.000	0.000	0.000
32	A	841	LYS	1	0.781	0.878	39.968	0.059	0.059	0.000	0.000	0.000	0.000
33	A	842	ARG	1	0.903	0.922	44.834	0.047	0.047	0.000	0.000	0.000	0.000
34	A	843	MET	0	-0.048	-0.009	47.350	0.003	0.003	0.000	0.000	0.000	0.000
35	A	844	ILE	0	-0.076	-0.041	43.792	0.002	0.002	0.000	0.000	0.000	0.000
36	A	845	LYS	1	0.830	0.921	45.271	0.043	0.043	0.000	0.000	0.000	0.000
37	A	846	ASP	-1	-0.886	-0.949	48.533	-0.042	-0.042	0.000	0.000	0.000	0.000
38	A	847	GLY	0	-0.033	-0.003	51.617	0.002	0.002	0.000	0.000	0.000	0.000
39	A	848	GLU	-1	-0.875	-0.902	51.967	-0.040	-0.040	0.000	0.000	0.000	0.000
40	A	849	LEU	0	-0.007	-0.019	51.885	0.000	0.000	0.000	0.000	0.000	0.000
41	A	850	PRO	0	-0.001	0.014	50.779	0.001	0.001	0.000	0.000	0.000	0.000
42	A	851	LYS	1	0.920	0.943	53.681	0.031	0.031	0.000	0.000	0.000	0.000
43	A	852	ASP	-1	-0.785	-0.880	53.886	-0.030	-0.030	0.000	0.000	0.000	0.000
44	A	853	ALA	0	-0.018	-0.011	54.997	0.000	0.000	0.000	0.000	0.000	0.000
45	A	854	LYS	1	0.929	0.975	49.754	0.029	0.029	0.000	0.000	0.000	0.000
46	A	855	GLU	-1	-0.845	-0.928	49.817	-0.040	-0.040	0.000	0.000	0.000	0.000
47	A	856	LYS	1	0.930	0.971	49.941	0.025	0.025	0.000	0.000	0.000	0.000
48	A	857	SER	0	-0.051	-0.047	51.437	0.000	0.000	0.000	0.000	0.000	0.000
49	A	858	LYS	1	0.849	0.930	41.946	0.045	0.045	0.000	0.000	0.000	0.000
50	A	859	LEU	0	0.032	0.022	46.324	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	860	GLN	0	-0.035	-0.007	46.871	0.000	0.000	0.000	0.000	0.000	0.000
52	A	861	SER	0	-0.018	-0.006	44.763	0.002	0.002	0.000	0.000	0.000	0.000
53	A	862	SER	0	-0.049	-0.032	42.347	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	863	SER	0	-0.007	-0.016	39.326	0.002	0.002	0.000	0.000	0.000	0.000
55	A	864	SER	0	0.052	0.006	36.813	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	865	LYS	1	0.857	0.908	32.713	0.032	0.032	0.000	0.000	0.000	0.000
57	A	866	ASN	0	-0.040	-0.024	34.528	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	867	LEU	0	0.062	0.050	36.783	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	868	ILE	0	-0.003	0.004	31.661	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	869	MET	0	-0.050	-0.017	30.211	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	870	ALA	0	0.011	0.010	32.705	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	871	LEU	0	0.038	0.006	34.118	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	872	ARG	1	0.828	0.901	24.835	0.091	0.091	0.000	0.000	0.000	0.000
64	A	873	LYS	1	0.867	0.917	30.045	0.045	0.045	0.000	0.000	0.000	0.000
65	A	874	ALA	0	0.017	0.019	31.642	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	875	SER	0	0.005	-0.001	29.159	0.001	0.001	0.000	0.000	0.000	0.000
67	A	876	LEU	0	-0.061	-0.008	25.891	-0.011	-0.011	0.000	0.000	0.000	0.000
68	A	877	HIS	0	0.025	-0.004	28.999	0.000	0.000	0.000	0.000	0.000	0.000
69	A	878	PRO	0	0.017	0.007	31.887	0.004	0.004	0.000	0.000	0.000	0.000
70	A	879	LEU	0	0.000	0.002	34.515	0.005	0.005	0.000	0.000	0.000	0.000
71	A	880	LEU	0	-0.046	-0.013	29.859	0.005	0.005	0.000	0.000	0.000	0.000
72	A	881	PHE	0	-0.008	-0.005	34.422	0.002	0.002	0.000	0.000	0.000	0.000
73	A	882	ARG	1	0.786	0.891	38.112	0.030	0.030	0.000	0.000	0.000	0.000
74	A	883	ASN	0	-0.074	-0.047	39.991	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	884	ILE	0	0.015	0.002	40.459	0.002	0.002	0.000	0.000	0.000	0.000
76	A	885	TYR	0	-0.022	-0.029	41.207	0.002	0.002	0.000	0.000	0.000	0.000
77	A	886	ASN	0	0.024	0.006	45.357	0.003	0.003	0.000	0.000	0.000	0.000
78	A	887	ASP	-1	-0.777	-0.892	47.777	-0.026	-0.026	0.000	0.000	0.000	0.000
79	A	888	LYS	1	0.895	0.961	50.528	0.026	0.026	0.000	0.000	0.000	0.000
80	A	889	ILE	0	0.013	0.017	47.507	0.002	0.002	0.000	0.000	0.000	0.000
81	A	890	ILE	0	0.066	0.040	46.321	0.002	0.002	0.000	0.000	0.000	0.000
82	A	891	THR	0	-0.026	-0.008	49.330	0.003	0.003	0.000	0.000	0.000	0.000
83	A	892	LYS	1	0.857	0.915	52.658	0.016	0.016	0.000	0.000	0.000	0.000
84	A	893	MET	0	-0.009	0.032	44.826	0.000	0.000	0.000	0.000	0.000	0.000
85	A	894	SER	0	0.027	-0.008	50.569	0.002	0.002	0.000	0.000	0.000	0.000
86	A	895	ASP	-1	-0.915	-0.942	51.970	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	896	ALA	0	0.005	0.004	52.775	0.001	0.001	0.000	0.000	0.000	0.000
88	A	897	ILE	0	0.019	-0.001	47.381	0.001	0.001	0.000	0.000	0.000	0.000
89	A	898	LEU	0	-0.008	-0.011	51.795	0.001	0.001	0.000	0.000	0.000	0.000
90	A	899	ASP	-1	-0.898	-0.937	54.684	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	900	GLU	-1	-0.815	-0.878	49.317	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	901	PRO	0	0.003	-0.014	51.008	0.000	0.000	0.000	0.000	0.000	0.000
93	A	902	ALA	0	-0.058	-0.027	49.049	0.001	0.001	0.000	0.000	0.000	0.000
94	A	903	TYR	0	-0.029	-0.022	47.258	0.000	0.000	0.000	0.000	0.000	0.000
95	A	904	ALA	0	-0.006	0.014	53.201	0.000	0.000	0.000	0.000	0.000	0.000
96	A	905	GLU	-1	-0.975	-0.978	56.401	0.009	0.009	0.000	0.000	0.000	0.000
97	A	906	ASN	0	-0.074	-0.057	56.370	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	907	GLY	0	0.094	0.047	54.339	0.001	0.001	0.000	0.000	0.000	0.000
99	A	908	ASN	0	-0.061	-0.016	55.004	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	909	LYS	1	0.920	0.949	54.370	0.007	0.007	0.000	0.000	0.000	0.000
101	A	910	GLU	-1	-0.788	-0.891	53.748	-0.014	-0.014	0.000	0.000	0.000	0.000
102	A	911	TYR	0	-0.007	0.003	51.816	0.000	0.000	0.000	0.000	0.000	0.000
103	A	912	ILE	0	0.063	0.040	49.028	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	913	LYS	1	0.778	0.870	48.809	0.014	0.014	0.000	0.000	0.000	0.000
105	A	914	GLU	-1	-0.877	-0.911	48.561	-0.015	-0.015	0.000	0.000	0.000	0.000
106	A	915	ASP	-1	-0.880	-0.927	45.518	-0.009	-0.009	0.000	0.000	0.000	0.000
107	A	916	MET	0	-0.041	-0.043	44.526	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	917	SER	0	-0.099	-0.062	44.859	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	918	TYR	0	-0.065	-0.060	42.479	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	919	MET	0	-0.036	0.009	39.982	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	920	THR	0	-0.048	-0.056	35.648	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	921	ASP	-1	-0.740	-0.889	38.720	-0.040	-0.040	0.000	0.000	0.000	0.000
113	A	922	PHE	0	0.020	0.004	32.635	0.002	0.002	0.000	0.000	0.000	0.000
114	A	923	GLU	-1	-0.791	-0.850	35.504	-0.026	-0.026	0.000	0.000	0.000	0.000
115	A	924	LEU	0	0.003	0.006	37.543	0.004	0.004	0.000	0.000	0.000	0.000
116	A	925	HIS	0	0.058	0.048	36.611	0.004	0.004	0.000	0.000	0.000	0.000
117	A	926	LYS	1	0.833	0.912	31.488	0.027	0.027	0.000	0.000	0.000	0.000
118	A	927	LEU	0	0.019	0.013	38.071	0.003	0.003	0.000	0.000	0.000	0.000
119	A	928	CYS	0	-0.065	-0.043	41.366	0.002	0.002	0.000	0.000	0.000	0.000
120	A	929	CYS	0	-0.092	-0.048	39.153	0.001	0.001	0.000	0.000	0.000	0.000
121	A	930	ASN	0	-0.075	-0.020	40.274	0.003	0.003	0.000	0.000	0.000	0.000
122	A	931	PHE	0	0.017	0.016	41.966	0.003	0.003	0.000	0.000	0.000	0.000
123	A	932	PRO	0	0.063	0.018	43.909	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	933	ASN	0	-0.093	-0.055	46.530	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	934	THR	0	-0.014	-0.008	49.711	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	935	LEU	0	-0.054	-0.042	46.111	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	936	SER	0	0.042	0.018	45.763	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	937	LYS	1	0.873	0.947	46.282	0.013	0.013	0.000	0.000	0.000	0.000
129	A	938	TYR	0	-0.058	-0.045	46.795	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	939	GLN	0	0.024	0.031	41.079	0.000	0.000	0.000	0.000	0.000	0.000
131	A	940	LEU	0	-0.036	0.002	38.262	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	941	HIS	0	-0.098	-0.070	40.522	0.001	0.001	0.000	0.000	0.000	0.000
133	A	942	ASN	0	-0.059	-0.042	40.816	0.003	0.003	0.000	0.000	0.000	0.000
134	A	943	ASP	-1	-0.783	-0.879	35.205	-0.067	-0.067	0.000	0.000	0.000	0.000
135	A	944	GLU	-1	-0.748	-0.876	35.934	-0.051	-0.051	0.000	0.000	0.000	0.000
136	A	945	TRP	0	-0.007	-0.023	32.037	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	946	MET	0	-0.024	0.014	29.521	-0.007	-0.007	0.000	0.000	0.000	0.000
138	A	947	GLN	0	-0.014	0.002	32.252	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	948	SER	0	-0.035	-0.055	29.998	0.001	0.001	0.000	0.000	0.000	0.000
140	A	949	GLY	0	0.063	0.044	30.481	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	950	LYS	1	0.733	0.832	23.859	0.157	0.157	0.000	0.000	0.000	0.000
142	A	951	ILE	0	-0.027	-0.008	25.686	-0.012	-0.012	0.000	0.000	0.000	0.000
143	A	952	ASP	-1	-0.880	-0.937	27.474	-0.117	-0.117	0.000	0.000	0.000	0.000
144	A	953	ALA	0	-0.041	-0.026	24.668	-0.009	-0.009	0.000	0.000	0.000	0.000
145	A	954	LEU	0	-0.012	-0.004	21.233	-0.019	-0.019	0.000	0.000	0.000	0.000
146	A	955	LYS	1	0.974	0.995	23.459	0.098	0.098	0.000	0.000	0.000	0.000
147	A	956	LYS	1	0.887	0.942	24.316	0.233	0.233	0.000	0.000	0.000	0.000
148	A	957	LEU	0	-0.011	-0.008	18.037	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	958	LEU	0	0.026	0.005	19.538	-0.020	-0.020	0.000	0.000	0.000	0.000
150	A	959	LYS	1	0.858	0.931	21.569	0.172	0.172	0.000	0.000	0.000	0.000
151	A	960	THR	0	-0.013	-0.011	19.437	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	961	ILE	0	-0.030	-0.024	15.764	-0.018	-0.018	0.000	0.000	0.000	0.000
153	A	962	ILE	0	0.011	0.013	18.122	0.001	0.001	0.000	0.000	0.000	0.000
154	A	963	VAL	0	-0.033	-0.015	20.445	0.012	0.012	0.000	0.000	0.000	0.000
155	A	964	ASP	-1	-0.840	-0.903	21.913	-0.183	-0.183	0.000	0.000	0.000	0.000
156	A	965	LYS	1	0.805	0.895	13.471	0.521	0.521	0.000	0.000	0.000	0.000
157	A	966	GLN	0	-0.072	-0.018	17.826	0.008	0.008	0.000	0.000	0.000	0.000
158	A	967	GLU	-1	-0.789	-0.862	12.708	-0.511	-0.511	0.000	0.000	0.000	0.000
159	A	968	LYS	1	0.803	0.899	13.797	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	969	VAL	0	-0.055	-0.041	13.495	-0.071	-0.071	0.000	0.000	0.000	0.000
161	A	970	LEU	0	-0.004	0.009	10.698	0.052	0.052	0.000	0.000	0.000	0.000
162	A	971	ILE	0	0.006	-0.001	14.496	-0.050	-0.050	0.000	0.000	0.000	0.000
163	A	972	PHE	0	-0.001	-0.006	12.412	0.031	0.031	0.000	0.000	0.000	0.000
164	A	973	SER	0	0.004	-0.025	17.884	-0.011	-0.011	0.000	0.000	0.000	0.000
165	A	974	LEU	0	-0.060	-0.037	20.591	0.020	0.020	0.000	0.000	0.000	0.000
166	A	975	PHE	0	-0.029	-0.026	23.031	0.017	0.017	0.000	0.000	0.000	0.000
167	A	976	THR	0	0.004	-0.022	25.901	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	977	GLN	0	0.028	0.016	27.149	-0.007	-0.007	0.000	0.000	0.000	0.000
169	A	978	VAL	0	0.001	0.009	24.811	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	979	LEU	0	-0.040	-0.021	21.890	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	980	ASP	-1	-0.800	-0.901	25.652	-0.022	-0.022	0.000	0.000	0.000	0.000
172	A	981	ILE	0	-0.013	0.002	29.205	0.002	0.002	0.000	0.000	0.000	0.000
173	A	982	LEU	0	0.004	-0.015	22.817	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	983	GLU	-1	-0.834	-0.899	26.819	-0.019	-0.019	0.000	0.000	0.000	0.000
175	A	984	MET	0	-0.017	-0.001	28.144	0.003	0.003	0.000	0.000	0.000	0.000
176	A	985	VAL	0	-0.004	-0.004	27.020	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	986	LEU	0	-0.031	-0.026	22.841	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	987	SER	0	0.006	0.012	26.998	0.003	0.003	0.000	0.000	0.000	0.000
179	A	988	THR	0	-0.047	-0.035	30.236	0.004	0.004	0.000	0.000	0.000	0.000
180	A	989	LEU	0	-0.128	-0.075	26.184	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	990	ASP	-1	-0.930	-0.945	28.268	-0.049	-0.049	0.000	0.000	0.000	0.000
182	A	991	TYR	0	-0.002	-0.003	23.758	-0.008	-0.008	0.000	0.000	0.000	0.000
183	A	992	LYS	1	0.824	0.883	24.145	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	993	PHE	0	-0.030	-0.022	21.792	-0.010	-0.010	0.000	0.000	0.000	0.000
185	A	994	LEU	0	-0.010	0.003	20.107	0.017	0.017	0.000	0.000	0.000	0.000
186	A	995	ARG	1	0.808	0.865	21.164	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	996	LEU	0	-0.010	-0.001	17.709	0.019	0.019	0.000	0.000	0.000	0.000
188	A	997	ASP	-1	-0.779	-0.877	20.172	-0.008	-0.008	0.000	0.000	0.000	0.000
189	A	998	GLY	0	-0.029	-0.025	22.353	0.014	0.014	0.000	0.000	0.000	0.000
190	A	999	SER	0	-0.040	-0.028	24.276	0.009	0.009	0.000	0.000	0.000	0.000
191	A	1000	THR	0	-0.007	0.001	22.833	0.002	0.002	0.000	0.000	0.000	0.000
192	A	1001	GLN	0	0.041	0.018	24.511	0.013	0.013	0.000	0.000	0.000	0.000
193	A	1002	VAL	0	0.008	-0.015	22.255	0.006	0.006	0.000	0.000	0.000	0.000
194	A	1003	ASN	0	0.001	0.001	22.911	0.026	0.026	0.000	0.000	0.000	0.000
195	A	1004	ASP	-1	-0.863	-0.937	23.709	0.111	0.111	0.000	0.000	0.000	0.000
196	A	1005	ARG	1	0.816	0.911	19.732	-0.123	-0.123	0.000	0.000	0.000	0.000
197	A	1006	GLN	0	-0.030	-0.019	16.896	0.009	0.009	0.000	0.000	0.000	0.000
198	A	1007	LEU	0	0.030	0.023	20.099	0.006	0.006	0.000	0.000	0.000	0.000
199	A	1008	LEU	0	-0.028	-0.015	20.902	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	1009	ILE	0	0.008	-0.003	15.004	-0.010	-0.010	0.000	0.000	0.000	0.000
201	A	1010	ASP	-1	-0.843	-0.914	17.249	0.260	0.260	0.000	0.000	0.000	0.000
202	A	1011	LYS	1	0.949	0.973	18.975	-0.063	-0.063	0.000	0.000	0.000	0.000
203	A	1012	PHE	0	0.049	0.023	13.496	-0.012	-0.012	0.000	0.000	0.000	0.000
204	A	1013	TYR	0	-0.024	-0.030	10.843	0.012	0.012	0.000	0.000	0.000	0.000
205	A	1014	GLU	-1	-0.987	-0.977	16.364	0.104	0.104	0.000	0.000	0.000	0.000
206	A	1015	ASP	-1	-0.720	-0.849	19.970	0.017	0.017	0.000	0.000	0.000	0.000
207	A	1016	LYS	1	0.805	0.877	17.368	-0.139	-0.139	0.000	0.000	0.000	0.000
208	A	1017	ASP	-1	-0.832	-0.897	20.162	-0.043	-0.043	0.000	0.000	0.000	0.000
209	A	1018	ILE	0	-0.032	0.007	20.122	-0.008	-0.008	0.000	0.000	0.000	0.000
210	A	1019	PRO	0	0.018	0.013	18.515	0.004	0.004	0.000	0.000	0.000	0.000
211	A	1020	ILE	0	0.027	0.008	17.328	-0.025	-0.025	0.000	0.000	0.000	0.000
212	A	1021	PHE	0	-0.021	-0.007	15.744	0.031	0.031	0.000	0.000	0.000	0.000
213	A	1022	ILE	0	-0.016	-0.001	17.530	-0.031	-0.031	0.000	0.000	0.000	0.000
214	A	1023	LEU	0	0.010	-0.003	15.565	0.026	0.026	0.000	0.000	0.000	0.000
215	A	1024	SER	0	0.018	0.019	19.202	-0.015	-0.015	0.000	0.000	0.000	0.000
216	A	1025	THR	0	0.032	-0.004	16.393	0.020	0.020	0.000	0.000	0.000	0.000
217	A	1026	LYS	1	0.851	0.936	16.349	0.004	0.004	0.000	0.000	0.000	0.000
218	A	1027	ALA	0	0.010	0.010	16.896	0.022	0.022	0.000	0.000	0.000	0.000
219	A	1028	GLY	0	0.003	-0.010	12.890	0.031	0.031	0.000	0.000	0.000	0.000
220	A	1029	GLY	0	-0.045	-0.023	12.901	0.037	0.037	0.000	0.000	0.000	0.000
221	A	1030	PHE	0	-0.050	-0.022	15.505	0.031	0.031	0.000	0.000	0.000	0.000
222	A	1031	GLY	0	-0.006	0.001	12.934	0.022	0.022	0.000	0.000	0.000	0.000
223	A	1032	ILE	0	-0.011	-0.001	12.202	0.086	0.086	0.000	0.000	0.000	0.000
224	A	1033	ASN	0	0.010	-0.008	8.033	-0.081	-0.081	0.000	0.000	0.000	0.000
225	A	1034	LEU	0	0.038	0.028	9.291	0.004	0.004	0.000	0.000	0.000	0.000
226	A	1035	VAL	0	0.011	0.010	5.206	-0.131	-0.131	0.000	0.000	0.000	0.000
227	A	1036	CYS	0	-0.090	-0.015	7.855	-0.080	-0.080	0.000	0.000	0.000	0.000
228	A	1037	ALA	0	0.035	0.023	10.034	-0.053	-0.053	0.000	0.000	0.000	0.000
229	A	1038	ASN	0	-0.033	-0.024	7.996	0.104	0.104	0.000	0.000	0.000	0.000
230	A	1039	ASN	0	-0.002	-0.007	9.059	-0.192	-0.192	0.000	0.000	0.000	0.000
231	A	1040	VAL	0	-0.014	-0.008	9.747	0.067	0.067	0.000	0.000	0.000	0.000
232	A	1041	ILE	0	0.025	0.012	12.655	-0.039	-0.039	0.000	0.000	0.000	0.000
233	A	1042	ILE	0	-0.009	0.000	13.894	0.038	0.038	0.000	0.000	0.000	0.000
234	A	1043	PHE	0	0.043	0.011	17.358	-0.006	-0.006	0.000	0.000	0.000	0.000
235	A	1044	ASP	-1	-0.719	-0.841	20.834	-0.113	-0.113	0.000	0.000	0.000	0.000
236	A	1045	GLN	0	0.007	0.004	19.727	0.000	0.000	0.000	0.000	0.000	0.000
237	A	1046	SER	0	-0.033	-0.052	18.987	0.027	0.027	0.000	0.000	0.000	0.000
238	A	1047	PHE	0	0.033	0.010	20.863	-0.015	-0.015	0.000	0.000	0.000	0.000
239	A	1048	ASN	0	-0.005	-0.017	18.140	-0.019	-0.019	0.000	0.000	0.000	0.000
240	A	1049	PRO	0	0.040	0.011	16.116	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	1050	HIS	0	-0.024	-0.007	12.561	-0.081	-0.081	0.000	0.000	0.000	0.000
242	A	1051	ASP	-1	-0.807	-0.872	13.470	-0.092	-0.092	0.000	0.000	0.000	0.000
243	A	1052	ASP	-1	-0.787	-0.908	14.359	-0.217	-0.217	0.000	0.000	0.000	0.000
244	A	1053	ARG	1	0.874	0.940	10.105	0.368	0.368	0.000	0.000	0.000	0.000
245	A	1054	GLN	0	0.034	0.022	9.413	-0.039	-0.039	0.000	0.000	0.000	0.000
246	A	1055	ALA	0	0.022	0.022	10.589	0.046	0.046	0.000	0.000	0.000	0.000
247	A	1056	ALA	0	0.031	0.014	9.134	0.015	0.015	0.000	0.000	0.000	0.000
248	A	1057	ASP	-1	-0.811	-0.885	5.909	-1.200	-1.200	0.000	0.000	0.000	0.000
249	A	1058	ARG	1	0.794	0.905	6.885	0.194	0.194	0.000	0.000	0.000	0.000
250	A	1059	ALA	0	0.034	0.026	6.687	0.176	0.176	0.000	0.000	0.000	0.000
251	A	1060	HIS	0	-0.025	-0.013	2.487	-2.785	-0.275	2.932	-1.307	-4.134	-0.011
252	A	1061	ARG	1	0.878	0.946	2.795	-2.335	-1.000	1.291	-0.633	-1.993	-0.004
253	A	1062	VAL	0	0.044	0.002	2.602	-0.896	0.134	1.495	-0.393	-2.131	-0.011
254	A	1063	GLY	0	0.019	0.008	4.088	-1.125	-0.993	0.000	-0.019	-0.113	0.000
255	A	1064	GLN	0	-0.032	-0.009	2.463	-1.240	-0.853	1.419	-0.502	-1.304	0.002
256	A	1065	THR	0	-0.036	-0.027	3.870	-0.096	0.368	0.003	-0.141	-0.326	-0.001
257	A	1066	LYS	1	0.843	0.916	5.905	0.134	0.134	0.000	0.000	0.000	0.000
258	A	1067	GLU	-1	-0.845	-0.916	5.278	-1.963	-1.963	0.000	0.000	0.000	0.000
259	A	1068	VAL	0	-0.041	-0.019	4.593	0.333	0.448	-0.001	-0.006	-0.108	0.000
260	A	1069	ASN	0	-0.025	-0.013	7.290	-0.029	-0.029	0.000	0.000	0.000	0.000
261	A	1070	ILE	0	0.017	0.013	8.295	0.129	0.129	0.000	0.000	0.000	0.000
262	A	1071	THR	0	-0.015	-0.014	11.976	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	1072	THR	0	-0.011	0.000	15.823	0.014	0.014	0.000	0.000	0.000	0.000
264	A	1073	LEU	0	-0.010	0.005	18.361	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	1074	ILE	0	-0.003	0.016	21.290	0.011	0.011	0.000	0.000	0.000	0.000
266	A	1075	THR	0	-0.047	-0.043	24.413	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	1076	LYS	1	0.885	0.952	28.113	0.160	0.160	0.000	0.000	0.000	0.000
268	A	1077	ASP	-1	-0.927	-0.959	30.111	-0.100	-0.100	0.000	0.000	0.000	0.000
269	A	1078	SER	0	-0.011	-0.014	29.973	0.010	0.010	0.000	0.000	0.000	0.000
270	A	1079	ILE	0	0.057	0.027	30.007	-0.008	-0.008	0.000	0.000	0.000	0.000
271	A	1080	GLU	-1	-0.782	-0.880	25.455	-0.163	-0.163	0.000	0.000	0.000	0.000
272	A	1081	GLU	-1	-0.799	-0.884	25.922	-0.182	-0.182	0.000	0.000	0.000	0.000
273	A	1082	LYS	1	0.805	0.890	27.115	0.122	0.122	0.000	0.000	0.000	0.000
274	A	1083	ILE	0	-0.001	-0.008	23.571	0.002	0.002	0.000	0.000	0.000	0.000
275	A	1084	HIS	0	-0.012	-0.005	19.517	0.002	0.002	0.000	0.000	0.000	0.000
276	A	1085	GLN	0	-0.001	0.001	23.138	-0.009	-0.009	0.000	0.000	0.000	0.000
277	A	1086	LEU	0	-0.023	-0.001	25.641	0.003	0.003	0.000	0.000	0.000	0.000
278	A	1087	ALA	0	0.028	0.034	21.329	0.014	0.014	0.000	0.000	0.000	0.000
279	A	1088	LYS	1	0.831	0.903	21.524	0.118	0.118	0.000	0.000	0.000	0.000
280	A	1089	ASN	0	-0.019	0.003	15.028	-0.026	-0.026	0.000	0.000	0.000	0.000
281	A	1090	LYS	1	0.928	0.957	18.371	0.066	0.066	0.000	0.000	0.000	0.000
282	A	1091	LEU	0	0.037	0.025	16.444	-0.007	-0.007	0.000	0.000	0.000	0.000
283	A	1092	ALA	0	0.007	0.011	18.981	-0.007	-0.007	0.000	0.000	0.000	0.000
284	A	1093	LEU	0	0.014	0.005	21.564	0.014	0.014	0.000	0.000	0.000	0.000
285	A	1094	ASP	-1	-0.866	-0.939	24.358	0.031	0.031	0.000	0.000	0.000	0.000
286	A	1095	SER	0	-0.045	-0.051	19.303	0.006	0.006	0.000	0.000	0.000	0.000
287	A	1096	TYR	0	-0.040	-0.007	20.614	0.021	0.021	0.000	0.000	0.000	0.000
288	A	1097	ILE	0	-0.014	0.001	23.280	0.007	0.007	0.000	0.000	0.000	0.000
289	A	1098	SER	0	-0.032	-0.035	22.802	0.009	0.009	0.000	0.000	0.000	0.000
290	A	1099	GLU	-1	-0.775	-0.881	19.948	0.094	0.094	0.000	0.000	0.000	0.000
291	A	1100	ASP	-1	-0.793	-0.882	21.254	-0.013	-0.013	0.000	0.000	0.000	0.000
292	A	1101	LYS	1	0.845	0.883	22.746	-0.071	-0.071	0.000	0.000	0.000	0.000
293	A	1102	LYS	1	0.832	0.933	22.316	0.048	0.048	0.000	0.000	0.000	0.000
294	A	1103	SER	0	0.036	0.017	25.471	-0.005	-0.005	0.000	0.000	0.000	0.000
295	A	1104	GLN	0	0.070	0.052	27.469	-0.012	-0.012	0.000	0.000	0.000	0.000
296	A	1105	ASP	-1	-0.767	-0.860	24.838	-0.071	-0.071	0.000	0.000	0.000	0.000
297	A	1106	VAL	0	-0.007	0.000	26.983	-0.006	-0.006	0.000	0.000	0.000	0.000
298	A	1107	LEU	0	0.034	0.025	26.355	0.002	0.002	0.000	0.000	0.000	0.000
299	A	1108	GLU	-1	-0.777	-0.870	29.249	-0.026	-0.026	0.000	0.000	0.000	0.000
300	A	1109	SER	0	-0.036	-0.040	31.177	-0.006	-0.006	0.000	0.000	0.000	0.000
301	A	1110	LYS	1	0.987	0.992	33.228	0.033	0.033	0.000	0.000	0.000	0.000
302	A	1111	VAL	0	-0.033	-0.002	27.968	-0.004	-0.004	0.000	0.000	0.000	0.000
303	A	1112	SER	0	0.008	-0.009	31.217	-0.007	-0.007	0.000	0.000	0.000	0.000
304	A	1113	ASP	-1	-0.834	-0.902	33.348	-0.051	-0.051	0.000	0.000	0.000	0.000
305	A	1114	MET	0	-0.028	-0.003	29.078	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	1115	LEU	0	-0.033	-0.027	28.998	-0.005	-0.005	0.000	0.000	0.000	0.000
307	A	1116	GLU	-1	-0.765	-0.872	33.311	-0.057	-0.057	0.000	0.000	0.000	0.000
308	A	1117	ASP	-1	-0.847	-0.922	36.919	-0.060	-0.060	0.000	0.000	0.000	0.000
309	A	1118	ILE	0	-0.014	0.001	32.823	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	1119	ILE	0	-0.031	-0.025	33.440	-0.003	-0.003	0.000	0.000	0.000	0.000
311	A	1120	TYR	0	-0.016	-0.002	37.082	0.002	0.002	0.000	0.000	0.000	0.000
312	A	1121	ASP	-1	-0.874	-0.947	39.422	-0.070	-0.070	0.000	0.000	0.000	0.000
313	A	1122	GLU	-1	-0.938	-0.952	34.522	-0.119	-0.119	0.000	0.000	0.000	0.000
314	A	1123	LEU	0	-0.098	-0.039	39.169	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	1124	GLU	-1	-0.994	-0.990	42.015	-0.059	-0.059	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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