FMO DATABASE

FMODB ID: GNK11

Calculation Name: 5GPD-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5GPD

Chain ID: A

ChEMBL ID:

UniProt ID: Q9UUD1

Base Structure: X-ray

Registration Date: 2023-06-20

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	222
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2595202.545772
FMO2-HF: Nuclear repulsion	2507955.250428
FMO2-HF: Total energy	-87247.295345
FMO2-MP2: Total energy	-87499.176354

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:649:ILE)

Summations of interaction energy for fragment #1(A:649:ILE)

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.
-5.698	0.339	7.255	-4.317	-8.973	-0.011

Interaction energy analysis for fragmet #1(A:649:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.050 / q_NPA : -0.027

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	651	ASN	0	0.025	0.002	3.804	-0.567	1.433	-0.029	-0.952	-1.019	0.004
4	A	652	SER	0	-0.003	0.014	2.279	-1.835	-0.342	2.533	-1.407	-2.618	-0.015
5	A	653	HIS	0	-0.004	-0.009	2.208	-0.499	0.879	3.226	-1.341	-3.263	-0.003
6	A	654	ALA	0	0.046	0.031	3.811	0.238	0.561	0.007	-0.056	-0.274	0.000
7	A	655	ASP	-1	-0.875	-0.942	6.108	-0.835	-0.835	0.000	0.000	0.000	0.000
8	A	656	ASP	-1	-0.971	-0.976	7.214	0.147	0.147	0.000	0.000	0.000	0.000
9	A	657	VAL	0	-0.075	-0.027	7.476	0.206	0.206	0.000	0.000	0.000	0.000
10	A	658	PHE	0	0.001	-0.021	10.293	0.126	0.126	0.000	0.000	0.000	0.000
11	A	659	SER	0	0.007	-0.001	12.163	0.097	0.097	0.000	0.000	0.000	0.000
12	A	660	PRO	0	-0.092	-0.032	13.178	0.066	0.066	0.000	0.000	0.000	0.000
13	A	661	ASN	0	-0.070	-0.045	16.138	0.040	0.040	0.000	0.000	0.000	0.000
14	A	662	MET	0	0.086	-0.083	17.894	0.020	0.020	0.000	0.000	0.000	0.000
15	A	663	VAL	0	0.017	0.171	21.094	0.010	0.010	0.000	0.000	0.000	0.000
16	A	664	GLU	-1	-0.916	-0.940	22.328	-0.222	-0.222	0.000	0.000	0.000	0.000
17	A	665	ARG	1	0.853	0.916	20.793	0.242	0.242	0.000	0.000	0.000	0.000
18	A	666	LEU	0	0.027	0.011	24.747	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	667	TRP	0	0.065	0.032	24.140	-0.034	-0.034	0.000	0.000	0.000	0.000
20	A	668	VAL	0	-0.065	-0.036	21.546	0.017	0.017	0.000	0.000	0.000	0.000
21	A	669	LEU	0	0.071	0.021	20.754	-0.021	-0.021	0.000	0.000	0.000	0.000
22	A	670	ALA	0	0.019	0.008	19.497	-0.043	-0.043	0.000	0.000	0.000	0.000
23	A	671	LYS	1	0.911	0.960	18.923	0.260	0.260	0.000	0.000	0.000	0.000
24	A	672	SER	0	0.101	0.045	15.005	0.025	0.025	0.000	0.000	0.000	0.000
25	A	673	THR	0	0.009	0.017	13.832	-0.105	-0.105	0.000	0.000	0.000	0.000
26	A	674	ARG	1	0.859	0.937	12.447	0.405	0.405	0.000	0.000	0.000	0.000
27	A	675	ASP	-1	-0.853	-0.944	8.354	-1.629	-1.629	0.000	0.000	0.000	0.000
28	A	676	SER	0	-0.024	-0.017	9.054	-0.094	-0.094	0.000	0.000	0.000	0.000
29	A	677	ALA	0	-0.049	-0.022	10.111	-0.021	-0.021	0.000	0.000	0.000	0.000
30	A	678	GLN	0	-0.012	0.002	7.772	0.136	0.136	0.000	0.000	0.000	0.000
31	A	679	MET	0	-0.008	0.074	2.229	-0.244	0.599	1.518	-0.561	-1.799	0.003
32	A	680	SER	0	0.025	-0.023	5.517	0.210	0.210	0.000	0.000	0.000	0.000
33	A	681	ASP	-1	-0.851	-0.923	6.716	-1.668	-1.668	0.000	0.000	0.000	0.000
34	A	682	SER	0	-0.031	-0.006	8.727	0.273	0.273	0.000	0.000	0.000	0.000
35	A	683	ILE	0	-0.040	-0.040	7.087	0.318	0.318	0.000	0.000	0.000	0.000
36	A	684	ILE	0	0.003	-0.025	11.668	0.111	0.111	0.000	0.000	0.000	0.000
37	A	685	SER	0	-0.007	-0.004	14.875	0.152	0.152	0.000	0.000	0.000	0.000
38	A	686	SER	0	0.050	0.008	12.234	0.143	0.143	0.000	0.000	0.000	0.000
39	A	687	LEU	0	0.012	0.019	14.969	0.053	0.053	0.000	0.000	0.000	0.000
40	A	688	SER	0	-0.032	-0.029	16.379	0.079	0.079	0.000	0.000	0.000	0.000
41	A	689	ASP	-1	-0.784	-0.902	16.801	-0.457	-0.457	0.000	0.000	0.000	0.000
42	A	690	VAL	0	-0.037	-0.017	17.114	0.044	0.044	0.000	0.000	0.000	0.000
43	A	691	LEU	0	-0.056	-0.013	19.726	0.042	0.042	0.000	0.000	0.000	0.000
44	A	692	VAL	0	-0.011	-0.016	23.106	0.036	0.036	0.000	0.000	0.000	0.000
45	A	693	LEU	0	0.061	0.036	18.346	0.002	0.002	0.000	0.000	0.000	0.000
46	A	694	SER	0	-0.010	0.000	21.157	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	695	PRO	0	0.030	0.002	19.126	-0.023	-0.023	0.000	0.000	0.000	0.000
48	A	696	LEU	0	0.010	0.009	18.137	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	697	GLU	-1	-0.789	-0.900	18.338	-0.200	-0.200	0.000	0.000	0.000	0.000
50	A	698	VAL	0	0.021	0.022	14.140	-0.025	-0.025	0.000	0.000	0.000	0.000
51	A	699	LEU	0	0.034	0.018	13.334	-0.042	-0.042	0.000	0.000	0.000	0.000
52	A	700	ALA	0	-0.030	-0.014	14.870	0.011	0.011	0.000	0.000	0.000	0.000
53	A	701	SER	0	0.009	-0.007	15.385	0.007	0.007	0.000	0.000	0.000	0.000
54	A	702	TRP	0	0.023	0.028	7.404	-0.029	-0.029	0.000	0.000	0.000	0.000
55	A	703	TYR	0	-0.026	-0.008	12.126	0.011	0.011	0.000	0.000	0.000	0.000
56	A	704	ALA	0	0.038	0.004	14.127	0.023	0.023	0.000	0.000	0.000	0.000
57	A	705	ALA	0	-0.003	-0.006	11.103	0.000	0.000	0.000	0.000	0.000	0.000
58	A	706	ASP	-1	-0.859	-0.936	8.448	-0.223	-0.223	0.000	0.000	0.000	0.000
59	A	707	LEU	0	-0.054	-0.037	11.171	0.077	0.077	0.000	0.000	0.000	0.000
60	A	708	LEU	0	-0.038	-0.008	14.185	0.030	0.030	0.000	0.000	0.000	0.000
61	A	709	ASP	-1	-0.870	-0.958	9.463	-0.798	-0.798	0.000	0.000	0.000	0.000
62	A	710	ALA	0	-0.051	-0.025	12.342	0.056	0.056	0.000	0.000	0.000	0.000
63	A	711	LEU	0	0.023	0.022	13.881	0.026	0.026	0.000	0.000	0.000	0.000
64	A	712	LEU	0	-0.025	-0.013	14.879	0.006	0.006	0.000	0.000	0.000	0.000
65	A	713	MET	0	-0.010	0.004	12.134	0.005	0.005	0.000	0.000	0.000	0.000
66	A	714	GLU	-1	-0.842	-0.890	16.418	0.108	0.108	0.000	0.000	0.000	0.000
67	A	715	SER	0	-0.067	-0.046	19.382	0.003	0.003	0.000	0.000	0.000	0.000
68	A	716	LEU	0	-0.037	-0.012	18.838	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	717	SER	0	-0.054	-0.018	21.331	0.001	0.001	0.000	0.000	0.000	0.000
70	A	718	ARG	1	0.752	0.846	20.861	-0.033	-0.033	0.000	0.000	0.000	0.000
71	A	719	LYS	1	0.925	0.957	24.869	0.004	0.004	0.000	0.000	0.000	0.000
72	A	720	VAL	0	-0.010	0.010	22.316	0.010	0.010	0.000	0.000	0.000	0.000
73	A	721	GLU	-1	-0.939	-0.981	25.634	-0.021	-0.021	0.000	0.000	0.000	0.000
74	A	722	ILE	0	0.014	0.006	25.988	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	723	SER	0	0.002	0.005	26.472	-0.009	-0.009	0.000	0.000	0.000	0.000
76	A	724	GLU	-1	-0.745	-0.871	22.389	-0.013	-0.013	0.000	0.000	0.000	0.000
77	A	725	ILE	0	-0.011	-0.014	20.851	-0.013	-0.013	0.000	0.000	0.000	0.000
78	A	726	GLU	-1	-0.884	-0.962	23.055	-0.107	-0.107	0.000	0.000	0.000	0.000
79	A	727	GLU	-1	-0.919	-0.945	23.162	-0.021	-0.021	0.000	0.000	0.000	0.000
80	A	728	ILE	0	-0.023	-0.009	17.826	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	729	ILE	0	-0.047	-0.027	20.715	-0.025	-0.025	0.000	0.000	0.000	0.000
82	A	730	SER	0	-0.079	-0.046	22.968	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	731	LEU	0	-0.044	-0.008	18.984	0.002	0.002	0.000	0.000	0.000	0.000
84	A	732	CYS	0	-0.044	-0.010	18.412	-0.029	-0.029	0.000	0.000	0.000	0.000
85	A	733	PRO	0	-0.056	-0.013	19.386	0.016	0.016	0.000	0.000	0.000	0.000
86	A	734	LYS	1	0.817	0.872	22.341	0.175	0.175	0.000	0.000	0.000	0.000
87	A	735	ASN	0	-0.015	-0.001	24.138	0.004	0.004	0.000	0.000	0.000	0.000
88	A	736	SER	0	0.003	0.010	18.366	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	737	SER	0	-0.017	-0.020	15.038	0.024	0.024	0.000	0.000	0.000	0.000
90	A	738	ILE	0	0.034	0.019	12.868	0.007	0.007	0.000	0.000	0.000	0.000
91	A	739	ILE	0	0.034	0.032	16.693	0.031	0.031	0.000	0.000	0.000	0.000
92	A	740	ARG	1	0.881	0.942	19.256	0.492	0.492	0.000	0.000	0.000	0.000
93	A	741	HIS	0	-0.066	-0.054	16.122	-0.030	-0.030	0.000	0.000	0.000	0.000
94	A	742	ALA	0	0.069	0.036	18.522	0.022	0.022	0.000	0.000	0.000	0.000
95	A	743	LEU	0	0.007	0.008	19.843	0.027	0.027	0.000	0.000	0.000	0.000
96	A	744	LEU	0	-0.028	-0.015	19.932	0.017	0.017	0.000	0.000	0.000	0.000
97	A	745	ALA	0	0.023	0.012	19.129	0.019	0.019	0.000	0.000	0.000	0.000
98	A	746	LYS	1	0.842	0.932	21.187	0.154	0.154	0.000	0.000	0.000	0.000
99	A	747	LEU	0	-0.047	-0.018	24.582	0.016	0.016	0.000	0.000	0.000	0.000
100	A	748	VAL	0	-0.012	-0.023	22.340	0.013	0.013	0.000	0.000	0.000	0.000
101	A	749	LEU	0	-0.040	-0.017	20.663	0.017	0.017	0.000	0.000	0.000	0.000
102	A	750	PHE	0	0.012	0.023	24.548	0.015	0.015	0.000	0.000	0.000	0.000
103	A	751	PRO	0	-0.031	-0.018	28.411	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	752	GLU	-1	-0.881	-0.954	31.278	-0.080	-0.080	0.000	0.000	0.000	0.000
105	A	753	ASN	0	-0.009	0.001	30.761	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	754	THR	0	0.052	0.015	30.321	-0.010	-0.010	0.000	0.000	0.000	0.000
107	A	755	ALA	0	0.001	0.007	31.882	-0.010	-0.010	0.000	0.000	0.000	0.000
108	A	756	ASP	-1	-0.870	-0.934	33.881	-0.101	-0.101	0.000	0.000	0.000	0.000
109	A	757	SER	0	0.071	0.045	27.617	-0.012	-0.012	0.000	0.000	0.000	0.000
110	A	758	LEU	0	-0.029	-0.020	29.289	-0.016	-0.016	0.000	0.000	0.000	0.000
111	A	759	ASN	0	-0.089	-0.061	30.699	-0.009	-0.009	0.000	0.000	0.000	0.000
112	A	760	GLU	-1	-0.793	-0.886	28.486	-0.148	-0.148	0.000	0.000	0.000	0.000
113	A	761	VAL	0	0.009	0.011	25.282	-0.018	-0.018	0.000	0.000	0.000	0.000
114	A	762	LEU	0	-0.023	-0.030	27.478	-0.016	-0.016	0.000	0.000	0.000	0.000
115	A	763	ALA	0	-0.034	-0.005	30.072	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	764	ALA	0	0.063	0.033	25.584	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	765	TYR	0	-0.010	-0.004	21.730	-0.035	-0.035	0.000	0.000	0.000	0.000
118	A	766	LYS	1	0.914	0.952	27.552	0.151	0.151	0.000	0.000	0.000	0.000
119	A	767	ASN	0	0.004	0.009	28.862	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	768	THR	0	0.016	-0.012	23.940	-0.008	-0.008	0.000	0.000	0.000	0.000
121	A	769	LEU	0	-0.052	-0.021	27.102	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	770	ASP	-1	-0.911	-0.955	29.615	-0.163	-0.163	0.000	0.000	0.000	0.000
123	A	771	LEU	0	-0.021	-0.005	29.106	0.007	0.007	0.000	0.000	0.000	0.000
124	A	772	CYS	0	-0.067	-0.008	27.521	-0.021	-0.021	0.000	0.000	0.000	0.000
125	A	773	SER	0	-0.042	-0.036	29.437	0.006	0.006	0.000	0.000	0.000	0.000
126	A	774	GLN	0	-0.062	-0.010	32.937	0.016	0.016	0.000	0.000	0.000	0.000
127	A	775	ASP	-1	-0.781	-0.897	30.754	-0.174	-0.174	0.000	0.000	0.000	0.000
128	A	776	LYS	1	0.935	0.959	31.155	0.181	0.181	0.000	0.000	0.000	0.000
129	A	777	ARG	1	0.789	0.891	31.767	0.158	0.158	0.000	0.000	0.000	0.000
130	A	778	LYS	1	0.811	0.874	26.503	0.229	0.229	0.000	0.000	0.000	0.000
131	A	779	GLN	0	0.029	0.008	25.690	-0.014	-0.014	0.000	0.000	0.000	0.000
132	A	780	SER	0	0.027	0.022	26.518	0.010	0.010	0.000	0.000	0.000	0.000
133	A	781	SER	0	0.001	0.012	27.442	-0.013	-0.013	0.000	0.000	0.000	0.000
134	A	782	VAL	0	-0.024	-0.019	26.460	0.013	0.013	0.000	0.000	0.000	0.000
135	A	783	LEU	0	0.034	0.020	24.914	-0.022	-0.022	0.000	0.000	0.000	0.000
136	A	784	LYS	1	0.907	0.944	20.163	0.413	0.413	0.000	0.000	0.000	0.000
137	A	785	ILE	0	0.017	0.020	19.633	-0.036	-0.036	0.000	0.000	0.000	0.000
138	A	786	ASN	0	0.066	0.032	14.505	0.083	0.083	0.000	0.000	0.000	0.000
139	A	787	LEU	0	0.069	0.024	18.456	0.021	0.021	0.000	0.000	0.000	0.000
140	A	788	SER	0	0.087	0.056	13.873	0.056	0.056	0.000	0.000	0.000	0.000
141	A	789	LYS	1	0.915	0.969	14.792	0.756	0.756	0.000	0.000	0.000	0.000
142	A	790	LEU	0	0.007	0.007	18.216	0.049	0.049	0.000	0.000	0.000	0.000
143	A	791	PHE	0	0.047	0.021	18.397	0.034	0.034	0.000	0.000	0.000	0.000
144	A	792	THR	0	-0.006	-0.015	17.824	0.007	0.007	0.000	0.000	0.000	0.000
145	A	793	LEU	0	-0.004	-0.009	20.285	0.036	0.036	0.000	0.000	0.000	0.000
146	A	794	HIS	0	-0.073	-0.032	23.239	0.027	0.027	0.000	0.000	0.000	0.000
147	A	795	SER	0	0.044	0.009	23.087	0.032	0.032	0.000	0.000	0.000	0.000
148	A	796	CYS	0	-0.019	-0.004	23.022	0.024	0.024	0.000	0.000	0.000	0.000
149	A	797	LEU	0	0.001	0.021	25.050	0.021	0.021	0.000	0.000	0.000	0.000
150	A	798	SER	0	0.060	0.025	28.385	0.021	0.021	0.000	0.000	0.000	0.000
151	A	799	LEU	0	-0.006	0.011	25.694	0.018	0.018	0.000	0.000	0.000	0.000
152	A	800	ALA	0	0.005	0.001	28.905	0.015	0.015	0.000	0.000	0.000	0.000
153	A	801	LEU	0	-0.027	-0.026	30.501	0.012	0.012	0.000	0.000	0.000	0.000
154	A	802	GLN	0	-0.036	-0.023	32.479	0.007	0.007	0.000	0.000	0.000	0.000
155	A	803	ARG	1	0.842	0.919	27.295	0.144	0.144	0.000	0.000	0.000	0.000
156	A	804	LEU	0	-0.030	-0.004	34.265	0.006	0.006	0.000	0.000	0.000	0.000
157	A	805	GLY	0	-0.003	0.013	36.944	0.004	0.004	0.000	0.000	0.000	0.000
158	A	806	TYR	0	0.026	0.017	37.421	0.004	0.004	0.000	0.000	0.000	0.000
159	A	807	GLY	0	-0.012	0.002	36.877	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	808	ASP	-1	-0.920	-0.969	37.913	-0.093	-0.093	0.000	0.000	0.000	0.000
161	A	809	VAL	0	-0.026	-0.022	36.819	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	810	SER	0	-0.034	-0.045	32.715	-0.009	-0.009	0.000	0.000	0.000	0.000
163	A	811	LYS	1	0.920	0.963	33.419	0.088	0.088	0.000	0.000	0.000	0.000
164	A	812	ARG	1	0.918	0.954	34.158	0.099	0.099	0.000	0.000	0.000	0.000
165	A	813	MET	0	-0.027	0.005	30.905	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	814	TYR	0	0.043	-0.014	27.126	-0.009	-0.009	0.000	0.000	0.000	0.000
167	A	815	GLN	0	-0.016	-0.029	29.951	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	816	GLU	-1	-0.856	-0.898	31.193	-0.149	-0.149	0.000	0.000	0.000	0.000
169	A	817	ILE	0	-0.020	0.018	24.908	-0.012	-0.012	0.000	0.000	0.000	0.000
170	A	818	PHE	0	-0.024	-0.015	22.564	0.011	0.011	0.000	0.000	0.000	0.000
171	A	819	VAL	0	-0.013	-0.012	22.174	-0.028	-0.028	0.000	0.000	0.000	0.000
172	A	820	PRO	0	-0.040	-0.027	17.562	0.007	0.007	0.000	0.000	0.000	0.000
173	A	821	ASP	-1	-0.882	-0.930	18.384	-0.271	-0.271	0.000	0.000	0.000	0.000
174	A	822	SER	0	-0.038	-0.028	15.440	-0.010	-0.010	0.000	0.000	0.000	0.000
175	A	823	ASP	-1	-0.944	-0.971	12.036	-0.640	-0.640	0.000	0.000	0.000	0.000
176	A	824	ALA	0	-0.026	-0.022	7.159	0.064	0.064	0.000	0.000	0.000	0.000
177	A	825	ASP	-1	-0.946	-0.972	8.210	-2.038	-2.038	0.000	0.000	0.000	0.000
178	A	826	ILE	0	-0.008	-0.013	8.996	0.336	0.336	0.000	0.000	0.000	0.000
179	A	827	THR	0	0.018	0.026	10.132	0.150	0.150	0.000	0.000	0.000	0.000
180	A	828	PRO	0	0.080	0.030	10.375	0.121	0.121	0.000	0.000	0.000	0.000
181	A	829	LEU	0	0.037	0.025	13.314	0.084	0.084	0.000	0.000	0.000	0.000
182	A	830	SER	0	-0.037	-0.033	14.150	0.028	0.028	0.000	0.000	0.000	0.000
183	A	831	PHE	0	0.022	0.021	14.732	0.055	0.055	0.000	0.000	0.000	0.000
184	A	832	ILE	0	0.062	0.033	16.554	0.052	0.052	0.000	0.000	0.000	0.000
185	A	833	ILE	0	-0.028	0.007	19.147	0.035	0.035	0.000	0.000	0.000	0.000
186	A	834	SER	0	0.020	0.006	19.379	0.025	0.025	0.000	0.000	0.000	0.000
187	A	835	TRP	0	0.037	0.017	20.559	0.028	0.028	0.000	0.000	0.000	0.000
188	A	836	THR	0	-0.027	-0.031	22.168	0.022	0.022	0.000	0.000	0.000	0.000
189	A	837	ALA	0	0.009	0.017	24.184	0.016	0.016	0.000	0.000	0.000	0.000
190	A	838	LEU	0	0.009	0.008	24.779	0.012	0.012	0.000	0.000	0.000	0.000
191	A	839	ASN	0	-0.048	-0.043	25.454	0.027	0.027	0.000	0.000	0.000	0.000
192	A	840	THR	0	-0.087	-0.061	28.366	0.007	0.007	0.000	0.000	0.000	0.000
193	A	841	PHE	0	-0.037	-0.027	29.238	0.006	0.006	0.000	0.000	0.000	0.000
194	A	842	ALA	0	-0.002	0.017	30.150	0.002	0.002	0.000	0.000	0.000	0.000
195	A	843	PRO	0	-0.041	-0.010	31.815	0.005	0.005	0.000	0.000	0.000	0.000
196	A	844	ILE	0	-0.018	-0.013	34.703	0.002	0.002	0.000	0.000	0.000	0.000
197	A	845	CYS	0	-0.072	-0.026	33.340	0.000	0.000	0.000	0.000	0.000	0.000
198	A	846	THR	0	0.075	0.050	35.259	0.002	0.002	0.000	0.000	0.000	0.000
199	A	847	SER	0	0.030	0.053	37.836	0.000	0.000	0.000	0.000	0.000	0.000
200	A	848	PRO	0	-0.048	-0.063	38.797	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	849	LYS	1	0.808	0.883	35.198	0.134	0.134	0.000	0.000	0.000	0.000
202	A	850	GLU	-1	-0.759	-0.885	33.435	-0.100	-0.100	0.000	0.000	0.000	0.000
203	A	851	ASN	0	-0.168	-0.100	33.582	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	852	ASP	-1	-0.787	-0.888	30.448	-0.155	-0.155	0.000	0.000	0.000	0.000
205	A	853	VAL	0	0.005	0.028	27.329	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	854	VAL	0	0.066	0.036	27.301	-0.010	-0.010	0.000	0.000	0.000	0.000
207	A	855	GLU	-1	-0.888	-0.938	27.335	-0.103	-0.103	0.000	0.000	0.000	0.000
208	A	856	LYS	1	0.851	0.904	25.173	0.172	0.172	0.000	0.000	0.000	0.000
209	A	857	MET	0	-0.026	0.017	23.033	-0.014	-0.014	0.000	0.000	0.000	0.000
210	A	858	ALA	0	-0.014	-0.019	22.556	-0.010	-0.010	0.000	0.000	0.000	0.000
211	A	859	MET	0	-0.044	-0.033	22.807	0.008	0.008	0.000	0.000	0.000	0.000
212	A	860	TYR	0	0.011	0.018	15.254	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	861	VAL	0	0.009	0.001	18.035	-0.018	-0.018	0.000	0.000	0.000	0.000
214	A	862	ARG	1	0.893	0.955	18.313	0.049	0.049	0.000	0.000	0.000	0.000
215	A	863	THR	0	-0.035	-0.027	16.892	0.045	0.045	0.000	0.000	0.000	0.000
216	A	864	ALA	0	-0.022	0.017	14.218	-0.009	-0.009	0.000	0.000	0.000	0.000
217	A	865	ILE	0	-0.029	-0.030	14.173	0.030	0.030	0.000	0.000	0.000	0.000
218	A	866	GLY	0	0.007	0.023	10.676	0.069	0.069	0.000	0.000	0.000	0.000
219	A	867	THR	0	0.010	0.003	10.921	0.068	0.068	0.000	0.000	0.000	0.000
220	A	868	LEU	0	-0.022	-0.014	13.101	0.038	0.038	0.000	0.000	0.000	0.000
221	A	869	LYS	1	0.935	0.966	14.824	-0.489	-0.489	0.000	0.000	0.000	0.000
222	A	870	ILE	0	0.039	0.026	16.931	-0.004	-0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:649:ILE)