FMO DATABASE

FMODB ID: 1678Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4875950.799842
FMO2-HF: Nuclear repulsion	4747884.386847
FMO2-HF: Total energy	-128066.412995
FMO2-MP2: Total energy	-128439.086486

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.
-13	-3.833	7.08	-4.604	-11.642	-0.029

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 : -0.022 / 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	0.011	0.010	2.786	-4.180	-0.867	0.412	-1.779	-1.947	-0.005
4	A	813	LYS	1	0.804	0.889	5.128	1.643	1.800	-0.001	-0.005	-0.151	0.000
5	A	814	HIS	0	-0.035	-0.029	6.620	0.192	0.192	0.000	0.000	0.000	0.000
6	A	815	THR	0	-0.044	-0.015	10.401	0.069	0.069	0.000	0.000	0.000	0.000
7	A	816	HIS	0	-0.021	-0.015	13.078	0.072	0.072	0.000	0.000	0.000	0.000
8	A	817	ILE	0	0.009	0.004	16.666	0.018	0.018	0.000	0.000	0.000	0.000
9	A	818	GLN	0	-0.059	-0.033	20.027	-0.012	-0.012	0.000	0.000	0.000	0.000
10	A	819	TYR	0	-0.037	-0.024	22.437	0.005	0.005	0.000	0.000	0.000	0.000
11	A	820	CYS	0	-0.064	-0.015	25.531	0.000	0.000	0.000	0.000	0.000	0.000
12	A	821	GLU	-1	-0.881	-0.940	28.279	-0.148	-0.148	0.000	0.000	0.000	0.000
13	A	822	LEU	0	0.048	0.032	31.968	0.002	0.002	0.000	0.000	0.000	0.000
14	A	823	ASN	0	0.018	0.016	34.237	0.006	0.006	0.000	0.000	0.000	0.000
15	A	824	ALA	0	0.031	0.001	36.281	0.003	0.003	0.000	0.000	0.000	0.000
16	A	825	ILE	0	-0.002	-0.006	38.327	0.003	0.003	0.000	0.000	0.000	0.000
17	A	826	GLN	0	0.051	0.011	31.578	0.001	0.001	0.000	0.000	0.000	0.000
18	A	827	LYS	1	0.928	0.976	37.106	0.105	0.105	0.000	0.000	0.000	0.000
19	A	828	LYS	1	0.989	1.003	38.987	0.065	0.065	0.000	0.000	0.000	0.000
20	A	829	ILE	0	-0.056	-0.025	37.883	0.003	0.003	0.000	0.000	0.000	0.000
21	A	830	TYR	0	0.053	0.012	33.481	0.001	0.001	0.000	0.000	0.000	0.000
22	A	831	ASP	-1	-0.862	-0.933	38.221	-0.078	-0.078	0.000	0.000	0.000	0.000
23	A	832	LYS	1	0.864	0.938	41.510	0.058	0.058	0.000	0.000	0.000	0.000
24	A	833	GLU	-1	-0.902	-0.965	38.351	-0.053	-0.053	0.000	0.000	0.000	0.000
25	A	834	ILE	0	0.001	0.008	37.179	0.001	0.001	0.000	0.000	0.000	0.000
26	A	835	GLN	0	-0.087	-0.043	40.897	0.000	0.000	0.000	0.000	0.000	0.000
27	A	836	ILE	0	0.032	0.018	42.676	0.003	0.003	0.000	0.000	0.000	0.000
28	A	837	VAL	0	-0.006	-0.002	38.641	0.002	0.002	0.000	0.000	0.000	0.000
29	A	838	LEU	0	0.013	0.013	42.026	0.002	0.002	0.000	0.000	0.000	0.000
30	A	839	GLU	-1	-0.905	-0.954	44.878	-0.043	-0.043	0.000	0.000	0.000	0.000
31	A	840	HIS	0	-0.112	-0.081	41.497	0.006	0.006	0.000	0.000	0.000	0.000
32	A	841	LYS	1	0.810	0.885	40.948	0.059	0.059	0.000	0.000	0.000	0.000
33	A	842	ARG	1	0.936	0.955	44.801	0.048	0.048	0.000	0.000	0.000	0.000
34	A	843	MET	0	-0.016	0.012	47.374	0.003	0.003	0.000	0.000	0.000	0.000
35	A	844	ILE	0	-0.077	-0.044	43.785	0.002	0.002	0.000	0.000	0.000	0.000
36	A	845	LYS	1	0.840	0.914	45.413	0.042	0.042	0.000	0.000	0.000	0.000
37	A	846	ASP	-1	-0.878	-0.924	48.762	-0.042	-0.042	0.000	0.000	0.000	0.000
38	A	847	GLY	0	-0.067	-0.024	51.504	0.002	0.002	0.000	0.000	0.000	0.000
39	A	848	GLU	-1	-0.889	-0.915	52.293	-0.040	-0.040	0.000	0.000	0.000	0.000
40	A	849	LEU	0	-0.016	-0.029	51.984	0.000	0.000	0.000	0.000	0.000	0.000
41	A	850	PRO	0	0.016	0.016	50.799	0.001	0.001	0.000	0.000	0.000	0.000
42	A	851	LYS	1	0.908	0.943	53.652	0.032	0.032	0.000	0.000	0.000	0.000
43	A	852	ASP	-1	-0.798	-0.884	54.026	-0.032	-0.032	0.000	0.000	0.000	0.000
44	A	853	ALA	0	-0.020	-0.018	54.711	0.000	0.000	0.000	0.000	0.000	0.000
45	A	854	LYS	1	0.945	0.968	49.839	0.031	0.031	0.000	0.000	0.000	0.000
46	A	855	GLU	-1	-0.851	-0.931	49.941	-0.042	-0.042	0.000	0.000	0.000	0.000
47	A	856	LYS	1	0.950	0.979	50.064	0.026	0.026	0.000	0.000	0.000	0.000
48	A	857	SER	0	-0.065	-0.040	51.234	0.000	0.000	0.000	0.000	0.000	0.000
49	A	858	LYS	1	0.929	0.980	42.072	0.046	0.046	0.000	0.000	0.000	0.000
50	A	859	LEU	0	0.036	0.010	46.429	0.000	0.000	0.000	0.000	0.000	0.000
51	A	860	GLN	0	-0.046	-0.007	46.805	0.000	0.000	0.000	0.000	0.000	0.000
52	A	861	SER	0	-0.037	-0.016	44.431	0.001	0.001	0.000	0.000	0.000	0.000
53	A	862	SER	0	-0.034	-0.013	42.273	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	863	SER	0	0.013	0.001	39.291	0.001	0.001	0.000	0.000	0.000	0.000
55	A	864	SER	0	0.073	0.009	37.033	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	865	LYS	1	0.819	0.897	33.222	0.030	0.030	0.000	0.000	0.000	0.000
57	A	866	ASN	0	-0.052	-0.039	34.518	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	867	LEU	0	0.068	0.051	36.638	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	868	ILE	0	0.018	0.010	31.431	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	869	MET	0	-0.061	-0.016	29.914	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	870	ALA	0	0.022	0.012	32.567	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	871	LEU	0	0.047	0.019	33.707	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	872	ARG	1	0.839	0.910	24.767	0.093	0.093	0.000	0.000	0.000	0.000
64	A	873	LYS	1	0.860	0.913	29.940	0.049	0.049	0.000	0.000	0.000	0.000
65	A	874	ALA	0	0.015	0.013	31.644	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	875	SER	0	0.008	0.003	29.372	0.001	0.001	0.000	0.000	0.000	0.000
67	A	876	LEU	0	-0.073	-0.021	26.066	-0.011	-0.011	0.000	0.000	0.000	0.000
68	A	877	HIS	0	0.030	-0.005	29.442	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	878	PRO	0	0.039	0.021	32.144	0.005	0.005	0.000	0.000	0.000	0.000
70	A	879	LEU	0	-0.015	-0.005	34.521	0.005	0.005	0.000	0.000	0.000	0.000
71	A	880	LEU	0	-0.047	-0.015	30.224	0.005	0.005	0.000	0.000	0.000	0.000
72	A	881	PHE	0	-0.024	-0.013	34.580	0.003	0.003	0.000	0.000	0.000	0.000
73	A	882	ARG	1	0.798	0.906	38.409	0.033	0.033	0.000	0.000	0.000	0.000
74	A	883	ASN	0	-0.094	-0.069	40.599	0.000	0.000	0.000	0.000	0.000	0.000
75	A	884	ILE	0	-0.004	0.001	40.555	0.001	0.001	0.000	0.000	0.000	0.000
76	A	885	TYR	0	-0.014	-0.031	41.433	0.002	0.002	0.000	0.000	0.000	0.000
77	A	886	ASN	0	0.005	-0.005	45.671	0.003	0.003	0.000	0.000	0.000	0.000
78	A	887	ASP	-1	-0.759	-0.871	48.246	-0.028	-0.028	0.000	0.000	0.000	0.000
79	A	888	LYS	1	0.890	0.948	50.956	0.028	0.028	0.000	0.000	0.000	0.000
80	A	889	ILE	0	-0.012	-0.011	47.817	0.002	0.002	0.000	0.000	0.000	0.000
81	A	890	ILE	0	0.074	0.040	46.824	0.001	0.001	0.000	0.000	0.000	0.000
82	A	891	THR	0	-0.050	-0.014	49.786	0.002	0.002	0.000	0.000	0.000	0.000
83	A	892	LYS	1	0.938	0.966	53.134	0.021	0.021	0.000	0.000	0.000	0.000
84	A	893	MET	0	0.021	0.021	45.269	0.000	0.000	0.000	0.000	0.000	0.000
85	A	894	SER	0	-0.008	-0.015	50.970	0.002	0.002	0.000	0.000	0.000	0.000
86	A	895	ASP	-1	-0.974	-0.982	52.174	-0.011	-0.011	0.000	0.000	0.000	0.000
87	A	896	ALA	0	0.017	-0.005	52.436	0.001	0.001	0.000	0.000	0.000	0.000
88	A	897	ILE	0	0.021	0.008	47.386	0.001	0.001	0.000	0.000	0.000	0.000
89	A	898	LEU	0	0.005	-0.001	51.808	0.001	0.001	0.000	0.000	0.000	0.000
90	A	899	ASP	-1	-0.925	-0.941	54.633	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	900	GLU	-1	-0.845	-0.902	49.551	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	901	PRO	0	0.036	0.006	51.103	0.001	0.001	0.000	0.000	0.000	0.000
93	A	902	ALA	0	-0.079	-0.041	49.275	0.000	0.000	0.000	0.000	0.000	0.000
94	A	903	TYR	0	-0.039	-0.033	47.500	0.000	0.000	0.000	0.000	0.000	0.000
95	A	904	ALA	0	0.011	0.032	53.182	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	905	GLU	-1	-1.003	-0.998	56.614	0.006	0.006	0.000	0.000	0.000	0.000
97	A	906	ASN	0	-0.050	-0.047	56.542	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	907	GLY	0	0.085	0.056	54.280	0.001	0.001	0.000	0.000	0.000	0.000
99	A	908	ASN	0	-0.043	-0.015	54.958	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	909	LYS	1	0.925	0.943	54.505	0.009	0.009	0.000	0.000	0.000	0.000
101	A	910	GLU	-1	-0.828	-0.909	54.170	-0.017	-0.017	0.000	0.000	0.000	0.000
102	A	911	TYR	0	-0.014	-0.002	52.030	0.000	0.000	0.000	0.000	0.000	0.000
103	A	912	ILE	0	0.079	0.051	49.195	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	913	LYS	1	0.815	0.888	48.913	0.016	0.016	0.000	0.000	0.000	0.000
105	A	914	GLU	-1	-0.893	-0.930	48.683	-0.017	-0.017	0.000	0.000	0.000	0.000
106	A	915	ASP	-1	-0.870	-0.923	45.760	-0.011	-0.011	0.000	0.000	0.000	0.000
107	A	916	MET	0	-0.053	-0.043	44.723	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	917	SER	0	-0.122	-0.067	44.690	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	918	TYR	0	-0.063	-0.044	42.468	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	919	MET	0	-0.042	0.007	40.252	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	920	THR	0	-0.044	-0.054	36.010	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	921	ASP	-1	-0.714	-0.863	38.888	-0.044	-0.044	0.000	0.000	0.000	0.000
113	A	922	PHE	0	0.024	0.006	32.604	0.002	0.002	0.000	0.000	0.000	0.000
114	A	923	GLU	-1	-0.784	-0.859	35.741	-0.031	-0.031	0.000	0.000	0.000	0.000
115	A	924	LEU	0	-0.006	-0.003	37.881	0.004	0.004	0.000	0.000	0.000	0.000
116	A	925	HIS	0	0.065	0.047	36.757	0.004	0.004	0.000	0.000	0.000	0.000
117	A	926	LYS	1	0.919	0.959	31.988	0.033	0.033	0.000	0.000	0.000	0.000
118	A	927	LEU	0	0.008	0.008	38.598	0.003	0.003	0.000	0.000	0.000	0.000
119	A	928	CYS	0	-0.064	-0.045	41.846	0.002	0.002	0.000	0.000	0.000	0.000
120	A	929	CYS	0	-0.091	-0.043	39.348	0.000	0.000	0.000	0.000	0.000	0.000
121	A	930	ASN	0	-0.079	-0.024	40.342	0.003	0.003	0.000	0.000	0.000	0.000
122	A	931	PHE	0	0.028	0.024	42.098	0.003	0.003	0.000	0.000	0.000	0.000
123	A	932	PRO	0	0.069	0.024	44.099	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	933	ASN	0	-0.067	-0.038	46.650	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	934	THR	0	-0.010	-0.002	49.660	0.000	0.000	0.000	0.000	0.000	0.000
126	A	935	LEU	0	-0.032	-0.027	46.558	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	936	SER	0	0.022	0.008	45.829	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	937	LYS	1	0.875	0.950	46.496	0.017	0.017	0.000	0.000	0.000	0.000
129	A	938	TYR	0	-0.032	-0.031	46.932	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	939	GLN	0	0.003	0.031	41.766	0.000	0.000	0.000	0.000	0.000	0.000
131	A	940	LEU	0	-0.026	0.000	38.554	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	941	HIS	0	-0.088	-0.056	40.785	0.001	0.001	0.000	0.000	0.000	0.000
133	A	942	ASN	0	-0.053	-0.038	40.999	0.003	0.003	0.000	0.000	0.000	0.000
134	A	943	ASP	-1	-0.804	-0.902	35.795	-0.072	-0.072	0.000	0.000	0.000	0.000
135	A	944	GLU	-1	-0.783	-0.898	36.461	-0.057	-0.057	0.000	0.000	0.000	0.000
136	A	945	TRP	0	-0.016	-0.028	32.206	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	946	MET	0	-0.025	0.009	29.992	-0.008	-0.008	0.000	0.000	0.000	0.000
138	A	947	GLN	0	-0.028	-0.007	32.737	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	948	SER	0	-0.027	-0.057	30.451	0.001	0.001	0.000	0.000	0.000	0.000
140	A	949	GLY	0	0.053	0.040	31.052	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	950	LYS	1	0.743	0.837	24.053	0.166	0.166	0.000	0.000	0.000	0.000
142	A	951	ILE	0	-0.033	-0.008	26.157	-0.013	-0.013	0.000	0.000	0.000	0.000
143	A	952	ASP	-1	-0.891	-0.942	27.593	-0.130	-0.130	0.000	0.000	0.000	0.000
144	A	953	ALA	0	-0.044	-0.026	24.930	-0.010	-0.010	0.000	0.000	0.000	0.000
145	A	954	LEU	0	-0.012	-0.007	21.306	-0.019	-0.019	0.000	0.000	0.000	0.000
146	A	955	LYS	1	0.986	1.001	23.401	0.111	0.111	0.000	0.000	0.000	0.000
147	A	956	LYS	1	0.948	0.977	24.883	0.229	0.229	0.000	0.000	0.000	0.000
148	A	957	LEU	0	-0.005	-0.005	18.112	-0.010	-0.010	0.000	0.000	0.000	0.000
149	A	958	LEU	0	0.024	0.001	19.647	-0.019	-0.019	0.000	0.000	0.000	0.000
150	A	959	LYS	1	0.876	0.956	21.645	0.186	0.186	0.000	0.000	0.000	0.000
151	A	960	THR	0	-0.009	-0.009	19.612	0.000	0.000	0.000	0.000	0.000	0.000
152	A	961	ILE	0	-0.041	-0.018	16.072	-0.014	-0.014	0.000	0.000	0.000	0.000
153	A	962	ILE	0	0.023	0.013	18.490	0.000	0.000	0.000	0.000	0.000	0.000
154	A	963	VAL	0	-0.033	-0.012	20.603	0.015	0.015	0.000	0.000	0.000	0.000
155	A	964	ASP	-1	-0.851	-0.923	21.951	-0.202	-0.202	0.000	0.000	0.000	0.000
156	A	965	LYS	1	0.832	0.921	14.027	0.539	0.539	0.000	0.000	0.000	0.000
157	A	966	GLN	0	-0.091	-0.030	17.664	0.008	0.008	0.000	0.000	0.000	0.000
158	A	967	GLU	-1	-0.799	-0.874	12.924	-0.532	-0.532	0.000	0.000	0.000	0.000
159	A	968	LYS	1	0.799	0.881	13.931	0.047	0.047	0.000	0.000	0.000	0.000
160	A	969	VAL	0	-0.054	-0.040	13.797	-0.072	-0.072	0.000	0.000	0.000	0.000
161	A	970	LEU	0	-0.014	0.003	10.803	0.053	0.053	0.000	0.000	0.000	0.000
162	A	971	ILE	0	0.008	0.002	14.624	-0.050	-0.050	0.000	0.000	0.000	0.000
163	A	972	PHE	0	0.004	-0.005	12.533	0.032	0.032	0.000	0.000	0.000	0.000
164	A	973	SER	0	-0.008	-0.036	17.993	-0.010	-0.010	0.000	0.000	0.000	0.000
165	A	974	LEU	0	-0.052	-0.027	20.656	0.021	0.021	0.000	0.000	0.000	0.000
166	A	975	PHE	0	-0.044	-0.024	22.790	0.018	0.018	0.000	0.000	0.000	0.000
167	A	976	THR	0	0.002	-0.028	25.794	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	977	GLN	0	0.032	0.019	27.028	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	978	VAL	0	0.008	0.008	25.075	0.000	0.000	0.000	0.000	0.000	0.000
170	A	979	LEU	0	-0.041	-0.019	21.846	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	980	ASP	-1	-0.796	-0.899	25.739	-0.032	-0.032	0.000	0.000	0.000	0.000
172	A	981	ILE	0	-0.042	-0.012	29.256	0.000	0.000	0.000	0.000	0.000	0.000
173	A	982	LEU	0	-0.004	-0.018	23.013	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	983	GLU	-1	-0.860	-0.907	26.977	-0.031	-0.031	0.000	0.000	0.000	0.000
175	A	984	MET	0	-0.026	-0.013	28.003	0.003	0.003	0.000	0.000	0.000	0.000
176	A	985	VAL	0	-0.004	-0.004	27.317	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	986	LEU	0	-0.038	-0.025	22.910	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	987	SER	0	0.017	0.012	27.092	0.003	0.003	0.000	0.000	0.000	0.000
179	A	988	THR	0	-0.037	-0.012	30.122	0.003	0.003	0.000	0.000	0.000	0.000
180	A	989	LEU	0	-0.124	-0.070	26.685	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	990	ASP	-1	-0.935	-0.947	28.619	-0.065	-0.065	0.000	0.000	0.000	0.000
182	A	991	TYR	0	-0.020	-0.013	23.688	-0.011	-0.011	0.000	0.000	0.000	0.000
183	A	992	LYS	1	0.848	0.911	24.188	0.020	0.020	0.000	0.000	0.000	0.000
184	A	993	PHE	0	-0.024	-0.021	21.928	-0.012	-0.012	0.000	0.000	0.000	0.000
185	A	994	LEU	0	-0.023	-0.001	20.057	0.017	0.017	0.000	0.000	0.000	0.000
186	A	995	ARG	1	0.812	0.867	21.149	0.006	0.006	0.000	0.000	0.000	0.000
187	A	996	LEU	0	-0.021	-0.002	17.894	0.020	0.020	0.000	0.000	0.000	0.000
188	A	997	ASP	-1	-0.783	-0.881	20.287	-0.019	-0.019	0.000	0.000	0.000	0.000
189	A	998	GLY	0	-0.040	-0.039	22.424	0.014	0.014	0.000	0.000	0.000	0.000
190	A	999	SER	0	-0.057	-0.033	23.953	0.009	0.009	0.000	0.000	0.000	0.000
191	A	1000	THR	0	-0.008	-0.004	23.036	0.001	0.001	0.000	0.000	0.000	0.000
192	A	1001	GLN	0	0.038	0.025	25.042	0.012	0.012	0.000	0.000	0.000	0.000
193	A	1002	VAL	0	0.025	-0.007	22.454	0.005	0.005	0.000	0.000	0.000	0.000
194	A	1003	ASN	0	0.003	-0.007	23.112	0.023	0.023	0.000	0.000	0.000	0.000
195	A	1004	ASP	-1	-0.885	-0.942	24.352	0.095	0.095	0.000	0.000	0.000	0.000
196	A	1005	ARG	1	0.894	0.956	19.601	-0.120	-0.120	0.000	0.000	0.000	0.000
197	A	1006	GLN	0	-0.041	-0.025	17.200	0.005	0.005	0.000	0.000	0.000	0.000
198	A	1007	LEU	0	0.050	0.031	20.501	0.002	0.002	0.000	0.000	0.000	0.000
199	A	1008	LEU	0	-0.025	-0.008	20.819	-0.007	-0.007	0.000	0.000	0.000	0.000
200	A	1009	ILE	0	0.015	-0.008	15.165	-0.012	-0.012	0.000	0.000	0.000	0.000
201	A	1010	ASP	-1	-0.840	-0.909	17.394	0.225	0.225	0.000	0.000	0.000	0.000
202	A	1011	LYS	1	0.948	0.974	19.259	-0.050	-0.050	0.000	0.000	0.000	0.000
203	A	1012	PHE	0	0.017	0.010	13.528	-0.013	-0.013	0.000	0.000	0.000	0.000
204	A	1013	TYR	0	-0.030	-0.041	11.100	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	1014	GLU	-1	-1.002	-0.991	16.625	0.085	0.085	0.000	0.000	0.000	0.000
206	A	1015	ASP	-1	-0.753	-0.874	20.118	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	1016	LYS	1	0.852	0.908	16.396	-0.103	-0.103	0.000	0.000	0.000	0.000
208	A	1017	ASP	-1	-0.827	-0.895	20.476	-0.061	-0.061	0.000	0.000	0.000	0.000
209	A	1018	ILE	0	-0.041	0.003	20.285	-0.007	-0.007	0.000	0.000	0.000	0.000
210	A	1019	PRO	0	0.012	0.010	18.684	0.002	0.002	0.000	0.000	0.000	0.000
211	A	1020	ILE	0	0.029	0.009	17.538	-0.029	-0.029	0.000	0.000	0.000	0.000
212	A	1021	PHE	0	-0.018	-0.003	15.627	0.033	0.033	0.000	0.000	0.000	0.000
213	A	1022	ILE	0	-0.004	0.005	17.390	-0.031	-0.031	0.000	0.000	0.000	0.000
214	A	1023	LEU	0	0.012	-0.006	15.322	0.029	0.029	0.000	0.000	0.000	0.000
215	A	1024	SER	0	0.011	0.011	19.050	-0.014	-0.014	0.000	0.000	0.000	0.000
216	A	1025	THR	0	0.067	0.016	16.408	0.012	0.012	0.000	0.000	0.000	0.000
217	A	1026	LYS	1	0.855	0.955	16.573	0.013	0.013	0.000	0.000	0.000	0.000
218	A	1027	ALA	0	0.010	0.006	17.029	0.024	0.024	0.000	0.000	0.000	0.000
219	A	1028	GLY	0	-0.014	-0.018	13.169	0.028	0.028	0.000	0.000	0.000	0.000
220	A	1029	GLY	0	-0.046	-0.024	12.896	0.028	0.028	0.000	0.000	0.000	0.000
221	A	1030	PHE	0	-0.061	-0.032	15.436	0.028	0.028	0.000	0.000	0.000	0.000
222	A	1031	GLY	0	-0.018	0.001	12.631	0.027	0.027	0.000	0.000	0.000	0.000
223	A	1032	ILE	0	0.019	0.022	13.075	0.061	0.061	0.000	0.000	0.000	0.000
224	A	1033	ASN	0	0.006	-0.018	8.096	-0.094	-0.094	0.000	0.000	0.000	0.000
225	A	1034	LEU	0	0.039	0.028	9.312	0.006	0.006	0.000	0.000	0.000	0.000
226	A	1035	VAL	0	0.008	0.007	5.425	-0.138	-0.138	0.000	0.000	0.000	0.000
227	A	1036	CYS	0	-0.067	-0.012	7.986	-0.080	-0.080	0.000	0.000	0.000	0.000
228	A	1037	ALA	0	0.013	0.020	10.261	-0.046	-0.046	0.000	0.000	0.000	0.000
229	A	1038	ASN	0	-0.036	-0.029	8.360	0.088	0.088	0.000	0.000	0.000	0.000
230	A	1039	ASN	0	-0.018	-0.024	9.326	-0.192	-0.192	0.000	0.000	0.000	0.000
231	A	1040	VAL	0	0.004	0.005	9.823	0.069	0.069	0.000	0.000	0.000	0.000
232	A	1041	ILE	0	0.013	0.008	12.740	-0.041	-0.041	0.000	0.000	0.000	0.000
233	A	1042	ILE	0	-0.015	-0.008	13.833	0.034	0.034	0.000	0.000	0.000	0.000
234	A	1043	PHE	0	0.026	0.003	17.612	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	1044	ASP	-1	-0.709	-0.847	20.866	-0.125	-0.125	0.000	0.000	0.000	0.000
236	A	1045	GLN	0	-0.007	0.005	19.487	0.005	0.005	0.000	0.000	0.000	0.000
237	A	1046	SER	0	-0.001	-0.040	18.700	0.030	0.030	0.000	0.000	0.000	0.000
238	A	1047	PHE	0	0.008	-0.001	20.478	-0.015	-0.015	0.000	0.000	0.000	0.000
239	A	1048	ASN	0	-0.018	-0.022	18.263	-0.015	-0.015	0.000	0.000	0.000	0.000
240	A	1049	PRO	0	0.032	0.005	16.133	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	1050	HIS	0	-0.027	-0.012	12.822	-0.072	-0.072	0.000	0.000	0.000	0.000
242	A	1051	ASP	-1	-0.799	-0.881	13.409	-0.089	-0.089	0.000	0.000	0.000	0.000
243	A	1052	ASP	-1	-0.787	-0.907	14.164	-0.232	-0.232	0.000	0.000	0.000	0.000
244	A	1053	ARG	1	0.852	0.937	9.988	0.316	0.316	0.000	0.000	0.000	0.000
245	A	1054	GLN	0	0.050	0.027	9.263	-0.038	-0.038	0.000	0.000	0.000	0.000
246	A	1055	ALA	0	0.026	0.017	10.358	0.038	0.038	0.000	0.000	0.000	0.000
247	A	1056	ALA	0	0.022	0.018	8.937	0.007	0.007	0.000	0.000	0.000	0.000
248	A	1057	ASP	-1	-0.785	-0.877	5.724	-1.119	-1.119	0.000	0.000	0.000	0.000
249	A	1058	ARG	1	0.780	0.904	6.808	0.167	0.167	0.000	0.000	0.000	0.000
250	A	1059	ALA	0	0.036	0.025	6.896	0.168	0.168	0.000	0.000	0.000	0.000
251	A	1060	HIS	0	-0.019	-0.011	2.490	-2.429	-0.078	2.368	-1.199	-3.519	-0.010
252	A	1061	ARG	1	0.875	0.944	2.744	-2.634	-1.067	1.063	-0.712	-1.918	-0.004
253	A	1062	VAL	0	0.048	0.005	2.566	-0.279	0.124	2.570	-0.456	-2.517	-0.009
254	A	1063	GLY	0	0.004	0.000	3.616	-1.031	-0.979	-0.001	0.093	-0.144	0.000
255	A	1064	GLN	0	-0.044	-0.013	2.581	-1.310	-0.656	0.658	-0.333	-0.979	0.000
256	A	1065	THR	0	-0.023	-0.014	3.706	-0.340	0.260	0.012	-0.210	-0.401	-0.001
257	A	1066	LYS	1	0.851	0.924	5.928	0.106	0.106	0.000	0.000	0.000	0.000
258	A	1067	GLU	-1	-0.842	-0.918	5.156	-2.189	-2.119	-0.001	-0.003	-0.066	0.000
259	A	1068	VAL	0	-0.042	-0.019	4.971	0.432	0.432	0.000	0.000	0.000	0.000
260	A	1069	ASN	0	-0.031	-0.009	7.599	-0.067	-0.067	0.000	0.000	0.000	0.000
261	A	1070	ILE	0	0.010	-0.004	8.347	0.101	0.101	0.000	0.000	0.000	0.000
262	A	1071	THR	0	0.002	-0.003	12.479	0.000	0.000	0.000	0.000	0.000	0.000
263	A	1072	THR	0	0.002	0.009	16.284	0.017	0.017	0.000	0.000	0.000	0.000
264	A	1073	LEU	0	-0.012	0.006	18.516	-0.004	-0.004	0.000	0.000	0.000	0.000
265	A	1074	ILE	0	0.000	0.016	21.405	0.012	0.012	0.000	0.000	0.000	0.000
266	A	1075	THR	0	-0.031	-0.027	24.634	-0.006	-0.006	0.000	0.000	0.000	0.000
267	A	1076	LYS	1	0.940	0.975	28.385	0.174	0.174	0.000	0.000	0.000	0.000
268	A	1077	ASP	-1	-0.955	-0.966	30.331	-0.107	-0.107	0.000	0.000	0.000	0.000
269	A	1078	SER	0	-0.007	-0.014	29.663	0.010	0.010	0.000	0.000	0.000	0.000
270	A	1079	ILE	0	0.042	0.020	29.808	-0.008	-0.008	0.000	0.000	0.000	0.000
271	A	1080	GLU	-1	-0.793	-0.890	25.697	-0.169	-0.169	0.000	0.000	0.000	0.000
272	A	1081	GLU	-1	-0.815	-0.900	25.789	-0.191	-0.191	0.000	0.000	0.000	0.000
273	A	1082	LYS	1	0.816	0.893	26.933	0.122	0.122	0.000	0.000	0.000	0.000
274	A	1083	ILE	0	-0.016	-0.018	23.629	0.000	0.000	0.000	0.000	0.000	0.000
275	A	1084	HIS	0	-0.007	-0.003	19.314	0.001	0.001	0.000	0.000	0.000	0.000
276	A	1085	GLN	0	-0.050	-0.019	22.761	-0.009	-0.009	0.000	0.000	0.000	0.000
277	A	1086	LEU	0	-0.023	-0.014	24.924	0.000	0.000	0.000	0.000	0.000	0.000
278	A	1087	ALA	0	-0.005	0.027	20.936	0.013	0.013	0.000	0.000	0.000	0.000
279	A	1088	LYS	1	0.904	0.947	21.584	0.101	0.101	0.000	0.000	0.000	0.000
280	A	1089	ASN	0	0.004	0.001	15.506	-0.015	-0.015	0.000	0.000	0.000	0.000
281	A	1090	LYS	1	0.939	0.966	18.518	0.066	0.066	0.000	0.000	0.000	0.000
282	A	1091	LEU	0	0.020	0.015	16.425	-0.007	-0.007	0.000	0.000	0.000	0.000
283	A	1092	ALA	0	-0.009	0.005	19.143	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	1093	LEU	0	0.033	0.001	21.614	0.013	0.013	0.000	0.000	0.000	0.000
285	A	1094	ASP	-1	-0.887	-0.945	24.206	0.037	0.037	0.000	0.000	0.000	0.000
286	A	1095	SER	0	-0.018	-0.025	19.501	0.005	0.005	0.000	0.000	0.000	0.000
287	A	1096	TYR	0	-0.059	-0.020	21.083	0.019	0.019	0.000	0.000	0.000	0.000
288	A	1097	ILE	0	-0.014	0.001	23.444	0.007	0.007	0.000	0.000	0.000	0.000
289	A	1098	SER	0	-0.029	-0.032	23.016	0.008	0.008	0.000	0.000	0.000	0.000
290	A	1099	GLU	-1	-0.815	-0.902	20.319	0.088	0.088	0.000	0.000	0.000	0.000
291	A	1100	ASP	-1	-0.793	-0.883	21.472	-0.014	-0.014	0.000	0.000	0.000	0.000
292	A	1101	LYS	1	0.830	0.884	22.883	-0.068	-0.068	0.000	0.000	0.000	0.000
293	A	1102	LYS	1	0.840	0.937	22.295	0.047	0.047	0.000	0.000	0.000	0.000
294	A	1103	SER	0	0.032	0.012	25.582	-0.005	-0.005	0.000	0.000	0.000	0.000
295	A	1104	GLN	0	0.071	0.047	27.468	-0.013	-0.013	0.000	0.000	0.000	0.000
296	A	1105	ASP	-1	-0.756	-0.863	24.715	-0.072	-0.072	0.000	0.000	0.000	0.000
297	A	1106	VAL	0	0.002	0.007	27.032	-0.006	-0.006	0.000	0.000	0.000	0.000
298	A	1107	LEU	0	0.018	0.016	26.177	0.002	0.002	0.000	0.000	0.000	0.000
299	A	1108	GLU	-1	-0.787	-0.911	29.327	-0.025	-0.025	0.000	0.000	0.000	0.000
300	A	1109	SER	0	-0.001	-0.008	31.387	-0.006	-0.006	0.000	0.000	0.000	0.000
301	A	1110	LYS	1	0.981	0.999	33.067	0.031	0.031	0.000	0.000	0.000	0.000
302	A	1111	VAL	0	-0.006	0.004	28.144	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	1112	SER	0	0.010	0.002	31.438	-0.006	-0.006	0.000	0.000	0.000	0.000
304	A	1113	ASP	-1	-0.834	-0.899	33.446	-0.050	-0.050	0.000	0.000	0.000	0.000
305	A	1114	MET	0	-0.039	-0.007	29.196	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	1115	LEU	0	-0.046	-0.035	29.001	-0.005	-0.005	0.000	0.000	0.000	0.000
307	A	1116	GLU	-1	-0.815	-0.910	33.281	-0.059	-0.059	0.000	0.000	0.000	0.000
308	A	1117	ASP	-1	-0.840	-0.906	36.798	-0.060	-0.060	0.000	0.000	0.000	0.000
309	A	1118	ILE	0	0.011	0.013	32.522	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	1119	ILE	0	-0.027	-0.024	33.439	-0.003	-0.003	0.000	0.000	0.000	0.000
311	A	1120	TYR	0	-0.003	0.000	36.925	0.001	0.001	0.000	0.000	0.000	0.000
312	A	1121	ASP	-1	-0.912	-0.970	39.170	-0.071	-0.071	0.000	0.000	0.000	0.000
313	A	1122	GLU	-1	-0.914	-0.942	34.675	-0.119	-0.119	0.000	0.000	0.000	0.000
314	A	1123	LEU	0	-0.101	-0.026	39.356	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	1124	GLU	-1	-0.976	-0.983	41.921	-0.062	-0.062	0.000	0.000	0.000	0.000

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