FMO DATABASE

FMODB ID: 82ZLY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2604904.94398
FMO2-HF: Nuclear repulsion	2517654.708268
FMO2-HF: Total energy	-87250.235713
FMO2-MP2: Total energy	-87501.743218

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.
-5.668	0.156	6.462	-3.956	-8.332	-0.003

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 : -0.038 / q_NPA : -0.024

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	-0.016	-0.017	3.866	-0.520	0.944	-0.014	-0.690	-0.761	0.004
4	A	652	SER	0	-0.035	-0.013	2.424	-2.919	-0.990	1.711	-1.331	-2.309	-0.012
5	A	653	HIS	0	-0.030	-0.025	2.359	-0.103	1.800	1.767	-0.974	-2.697	-0.004
6	A	654	ALA	0	0.054	0.032	4.142	0.722	0.959	0.001	-0.042	-0.196	0.000
7	A	655	ASP	-1	-0.866	-0.951	6.515	-1.127	-1.127	0.000	0.000	0.000	0.000
8	A	656	ASP	-1	-0.966	-0.974	7.112	-0.115	-0.115	0.000	0.000	0.000	0.000
9	A	657	VAL	0	-0.051	-0.027	7.292	0.303	0.303	0.000	0.000	0.000	0.000
10	A	658	PHE	0	-0.071	-0.031	10.123	0.227	0.227	0.000	0.000	0.000	0.000
11	A	659	SER	0	0.041	0.035	12.189	0.144	0.144	0.000	0.000	0.000	0.000
12	A	660	PRO	0	-0.067	-0.031	13.177	0.095	0.095	0.000	0.000	0.000	0.000
13	A	661	ASN	0	-0.041	-0.036	16.158	0.045	0.045	0.000	0.000	0.000	0.000
14	A	662	MET	0	-0.042	-0.043	17.703	0.044	0.044	0.000	0.000	0.000	0.000
15	A	663	VAL	0	0.013	0.017	20.947	0.029	0.029	0.000	0.000	0.000	0.000
16	A	664	GLU	-1	-0.851	-0.884	22.836	-0.262	-0.262	0.000	0.000	0.000	0.000
17	A	665	ARG	1	0.834	0.923	20.347	0.317	0.317	0.000	0.000	0.000	0.000
18	A	666	LEU	0	0.029	0.016	24.449	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	667	TRP	0	0.069	0.025	23.936	-0.039	-0.039	0.000	0.000	0.000	0.000
20	A	668	VAL	0	-0.040	-0.019	21.368	0.023	0.023	0.000	0.000	0.000	0.000
21	A	669	LEU	0	0.063	0.029	20.300	-0.021	-0.021	0.000	0.000	0.000	0.000
22	A	670	ALA	0	0.041	0.025	19.209	-0.050	-0.050	0.000	0.000	0.000	0.000
23	A	671	LYS	1	0.929	0.964	18.584	0.286	0.286	0.000	0.000	0.000	0.000
24	A	672	SER	0	0.045	0.004	15.196	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	673	THR	0	-0.007	0.011	13.736	-0.094	-0.094	0.000	0.000	0.000	0.000
26	A	674	ARG	1	0.868	0.944	11.754	0.535	0.535	0.000	0.000	0.000	0.000
27	A	675	ASP	-1	-0.841	-0.931	8.170	-1.827	-1.827	0.000	0.000	0.000	0.000
28	A	676	SER	0	-0.003	-0.012	8.944	-0.055	-0.055	0.000	0.000	0.000	0.000
29	A	677	ALA	0	-0.062	-0.032	10.458	0.040	0.040	0.000	0.000	0.000	0.000
30	A	678	GLN	0	-0.054	-0.017	7.060	0.262	0.262	0.000	0.000	0.000	0.000
31	A	679	MET	0	-0.005	0.059	1.966	-0.030	0.261	2.997	-0.919	-2.369	0.009
32	A	680	SER	0	0.000	-0.027	5.133	0.497	0.497	0.000	0.000	0.000	0.000
33	A	681	ASP	-1	-0.870	-0.951	6.912	-1.428	-1.428	0.000	0.000	0.000	0.000
34	A	682	SER	0	-0.072	-0.041	8.934	0.201	0.201	0.000	0.000	0.000	0.000
35	A	683	ILE	0	0.088	0.058	6.579	0.274	0.274	0.000	0.000	0.000	0.000
36	A	684	ILE	0	-0.020	-0.024	11.252	0.144	0.144	0.000	0.000	0.000	0.000
37	A	685	SER	0	-0.013	-0.008	14.895	0.133	0.133	0.000	0.000	0.000	0.000
38	A	686	SER	0	0.069	0.023	12.824	0.153	0.153	0.000	0.000	0.000	0.000
39	A	687	LEU	0	-0.006	0.008	15.216	0.059	0.059	0.000	0.000	0.000	0.000
40	A	688	SER	0	-0.032	-0.028	16.540	0.076	0.076	0.000	0.000	0.000	0.000
41	A	689	ASP	-1	-0.740	-0.867	16.798	-0.571	-0.571	0.000	0.000	0.000	0.000
42	A	690	VAL	0	-0.049	-0.026	16.739	0.056	0.056	0.000	0.000	0.000	0.000
43	A	691	LEU	0	-0.032	-0.003	19.251	0.047	0.047	0.000	0.000	0.000	0.000
44	A	692	VAL	0	-0.020	-0.019	22.783	0.040	0.040	0.000	0.000	0.000	0.000
45	A	693	LEU	0	0.034	0.042	18.224	0.018	0.018	0.000	0.000	0.000	0.000
46	A	694	SER	0	0.015	0.004	21.054	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	695	PRO	0	0.032	0.013	18.754	-0.025	-0.025	0.000	0.000	0.000	0.000
48	A	696	LEU	0	0.014	0.007	17.906	-0.021	-0.021	0.000	0.000	0.000	0.000
49	A	697	GLU	-1	-0.768	-0.887	18.851	-0.278	-0.278	0.000	0.000	0.000	0.000
50	A	698	VAL	0	0.005	0.007	14.192	-0.027	-0.027	0.000	0.000	0.000	0.000
51	A	699	LEU	0	0.017	0.010	13.343	-0.062	-0.062	0.000	0.000	0.000	0.000
52	A	700	ALA	0	-0.003	0.008	14.864	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	701	SER	0	-0.006	-0.013	15.105	0.016	0.016	0.000	0.000	0.000	0.000
54	A	702	TRP	0	0.019	0.022	7.238	-0.025	-0.025	0.000	0.000	0.000	0.000
55	A	703	TYR	0	-0.047	-0.025	12.218	0.007	0.007	0.000	0.000	0.000	0.000
56	A	704	ALA	0	0.026	0.004	14.126	0.042	0.042	0.000	0.000	0.000	0.000
57	A	705	ALA	0	0.006	-0.001	11.030	0.029	0.029	0.000	0.000	0.000	0.000
58	A	706	ASP	-1	-0.823	-0.914	8.451	-0.822	-0.822	0.000	0.000	0.000	0.000
59	A	707	LEU	0	-0.037	-0.017	11.122	0.109	0.109	0.000	0.000	0.000	0.000
60	A	708	LEU	0	-0.020	0.000	14.598	0.053	0.053	0.000	0.000	0.000	0.000
61	A	709	ASP	-1	-0.828	-0.937	10.171	-0.926	-0.926	0.000	0.000	0.000	0.000
62	A	710	ALA	0	-0.037	-0.017	12.692	0.075	0.075	0.000	0.000	0.000	0.000
63	A	711	LEU	0	0.024	0.015	13.755	0.041	0.041	0.000	0.000	0.000	0.000
64	A	712	LEU	0	-0.020	-0.014	15.252	0.024	0.024	0.000	0.000	0.000	0.000
65	A	713	MET	0	-0.023	0.010	12.026	0.033	0.033	0.000	0.000	0.000	0.000
66	A	714	GLU	-1	-0.821	-0.876	16.279	0.051	0.051	0.000	0.000	0.000	0.000
67	A	715	SER	0	-0.028	-0.019	19.111	0.016	0.016	0.000	0.000	0.000	0.000
68	A	716	LEU	0	-0.035	-0.010	18.809	0.001	0.001	0.000	0.000	0.000	0.000
69	A	717	SER	0	-0.155	-0.075	21.417	0.026	0.026	0.000	0.000	0.000	0.000
70	A	718	ARG	1	0.734	0.832	20.664	0.026	0.026	0.000	0.000	0.000	0.000
71	A	719	LYS	1	0.921	0.953	24.930	0.016	0.016	0.000	0.000	0.000	0.000
72	A	720	VAL	0	0.014	0.020	22.541	0.009	0.009	0.000	0.000	0.000	0.000
73	A	721	GLU	-1	-0.965	-0.996	25.737	-0.054	-0.054	0.000	0.000	0.000	0.000
74	A	722	ILE	0	-0.001	-0.006	26.089	-0.009	-0.009	0.000	0.000	0.000	0.000
75	A	723	SER	0	-0.022	-0.012	26.725	-0.012	-0.012	0.000	0.000	0.000	0.000
76	A	724	GLU	-1	-0.711	-0.852	22.547	-0.068	-0.068	0.000	0.000	0.000	0.000
77	A	725	ILE	0	0.010	-0.003	20.650	-0.019	-0.019	0.000	0.000	0.000	0.000
78	A	726	GLU	-1	-0.875	-0.951	22.976	-0.156	-0.156	0.000	0.000	0.000	0.000
79	A	727	GLU	-1	-0.881	-0.908	23.406	-0.084	-0.084	0.000	0.000	0.000	0.000
80	A	728	ILE	0	-0.025	-0.008	17.710	-0.014	-0.014	0.000	0.000	0.000	0.000
81	A	729	ILE	0	-0.049	-0.034	20.769	-0.030	-0.030	0.000	0.000	0.000	0.000
82	A	730	SER	0	-0.072	-0.049	22.922	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	731	LEU	0	-0.027	-0.006	19.357	0.008	0.008	0.000	0.000	0.000	0.000
84	A	732	CYS	0	-0.044	0.005	19.378	-0.043	-0.043	0.000	0.000	0.000	0.000
85	A	733	PRO	0	-0.055	-0.020	19.230	0.029	0.029	0.000	0.000	0.000	0.000
86	A	734	LYS	1	0.806	0.880	22.166	0.243	0.243	0.000	0.000	0.000	0.000
87	A	735	ASN	0	-0.024	-0.016	24.028	0.015	0.015	0.000	0.000	0.000	0.000
88	A	736	SER	0	-0.004	-0.003	18.316	0.000	0.000	0.000	0.000	0.000	0.000
89	A	737	SER	0	0.003	-0.028	15.222	0.051	0.051	0.000	0.000	0.000	0.000
90	A	738	ILE	0	0.051	0.036	13.380	0.009	0.009	0.000	0.000	0.000	0.000
91	A	739	ILE	0	0.051	0.034	17.055	0.032	0.032	0.000	0.000	0.000	0.000
92	A	740	ARG	1	0.862	0.923	19.012	0.557	0.557	0.000	0.000	0.000	0.000
93	A	741	HIS	0	-0.052	-0.042	15.985	-0.020	-0.020	0.000	0.000	0.000	0.000
94	A	742	ALA	0	0.053	0.026	18.798	0.027	0.027	0.000	0.000	0.000	0.000
95	A	743	LEU	0	0.010	0.008	20.171	0.033	0.033	0.000	0.000	0.000	0.000
96	A	744	LEU	0	-0.037	-0.021	20.544	0.022	0.022	0.000	0.000	0.000	0.000
97	A	745	ALA	0	0.024	0.003	19.279	0.023	0.023	0.000	0.000	0.000	0.000
98	A	746	LYS	1	0.799	0.896	21.365	0.192	0.192	0.000	0.000	0.000	0.000
99	A	747	LEU	0	-0.044	-0.019	24.781	0.020	0.020	0.000	0.000	0.000	0.000
100	A	748	VAL	0	-0.008	-0.014	22.132	0.016	0.016	0.000	0.000	0.000	0.000
101	A	749	LEU	0	-0.026	-0.009	21.049	0.020	0.020	0.000	0.000	0.000	0.000
102	A	750	PHE	0	-0.006	0.015	25.072	0.016	0.016	0.000	0.000	0.000	0.000
103	A	751	PRO	0	-0.041	-0.021	28.773	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	752	GLU	-1	-0.859	-0.942	31.517	-0.101	-0.101	0.000	0.000	0.000	0.000
105	A	753	ASN	0	-0.009	0.003	30.800	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	754	THR	0	0.033	-0.002	30.696	-0.012	-0.012	0.000	0.000	0.000	0.000
107	A	755	ALA	0	-0.006	-0.004	32.213	-0.010	-0.010	0.000	0.000	0.000	0.000
108	A	756	ASP	-1	-0.877	-0.934	33.767	-0.123	-0.123	0.000	0.000	0.000	0.000
109	A	757	SER	0	0.085	0.046	27.805	-0.015	-0.015	0.000	0.000	0.000	0.000
110	A	758	LEU	0	-0.016	-0.003	29.181	-0.019	-0.019	0.000	0.000	0.000	0.000
111	A	759	ASN	0	-0.067	-0.051	30.847	-0.010	-0.010	0.000	0.000	0.000	0.000
112	A	760	GLU	-1	-0.804	-0.886	28.499	-0.181	-0.181	0.000	0.000	0.000	0.000
113	A	761	VAL	0	0.013	0.011	25.303	-0.018	-0.018	0.000	0.000	0.000	0.000
114	A	762	LEU	0	-0.027	-0.024	27.534	-0.017	-0.017	0.000	0.000	0.000	0.000
115	A	763	ALA	0	-0.023	-0.002	30.333	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	764	ALA	0	0.054	0.031	25.717	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	765	TYR	0	0.012	0.012	21.504	-0.033	-0.033	0.000	0.000	0.000	0.000
118	A	766	LYS	1	0.927	0.965	27.555	0.170	0.170	0.000	0.000	0.000	0.000
119	A	767	ASN	0	-0.005	-0.013	29.575	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	768	THR	0	0.002	-0.015	24.327	-0.013	-0.013	0.000	0.000	0.000	0.000
121	A	769	LEU	0	-0.048	-0.025	27.496	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	770	ASP	-1	-0.891	-0.943	29.793	-0.190	-0.190	0.000	0.000	0.000	0.000
123	A	771	LEU	0	0.008	0.007	29.152	0.005	0.005	0.000	0.000	0.000	0.000
124	A	772	CYS	0	-0.056	0.014	27.222	-0.014	-0.014	0.000	0.000	0.000	0.000
125	A	773	SER	0	-0.084	-0.063	29.251	0.008	0.008	0.000	0.000	0.000	0.000
126	A	774	GLN	0	0.003	-0.002	32.842	0.019	0.019	0.000	0.000	0.000	0.000
127	A	775	ASP	-1	-0.795	-0.873	30.481	-0.202	-0.202	0.000	0.000	0.000	0.000
128	A	776	LYS	1	0.918	0.941	30.705	0.192	0.192	0.000	0.000	0.000	0.000
129	A	777	ARG	1	0.781	0.888	31.571	0.185	0.185	0.000	0.000	0.000	0.000
130	A	778	LYS	1	0.799	0.871	26.232	0.272	0.272	0.000	0.000	0.000	0.000
131	A	779	GLN	0	0.003	-0.019	25.378	-0.022	-0.022	0.000	0.000	0.000	0.000
132	A	780	SER	0	0.017	0.017	26.395	0.012	0.012	0.000	0.000	0.000	0.000
133	A	781	SER	0	-0.011	0.011	27.281	-0.016	-0.016	0.000	0.000	0.000	0.000
134	A	782	VAL	0	-0.024	-0.014	26.584	0.017	0.017	0.000	0.000	0.000	0.000
135	A	783	LEU	0	0.035	0.021	24.746	-0.027	-0.027	0.000	0.000	0.000	0.000
136	A	784	LYS	1	0.893	0.934	20.206	0.421	0.421	0.000	0.000	0.000	0.000
137	A	785	ILE	0	0.010	0.016	19.290	-0.046	-0.046	0.000	0.000	0.000	0.000
138	A	786	ASN	0	0.065	0.035	14.052	0.090	0.090	0.000	0.000	0.000	0.000
139	A	787	LEU	0	0.060	0.024	18.377	0.013	0.013	0.000	0.000	0.000	0.000
140	A	788	SER	0	0.093	0.055	13.847	0.055	0.055	0.000	0.000	0.000	0.000
141	A	789	LYS	1	0.883	0.951	14.792	0.756	0.756	0.000	0.000	0.000	0.000
142	A	790	LEU	0	0.002	-0.001	18.089	0.045	0.045	0.000	0.000	0.000	0.000
143	A	791	PHE	0	0.042	0.016	18.678	0.030	0.030	0.000	0.000	0.000	0.000
144	A	792	THR	0	0.000	0.002	17.889	0.012	0.012	0.000	0.000	0.000	0.000
145	A	793	LEU	0	0.016	0.006	20.337	0.035	0.035	0.000	0.000	0.000	0.000
146	A	794	HIS	0	-0.041	-0.015	23.349	0.024	0.024	0.000	0.000	0.000	0.000
147	A	795	SER	0	0.035	0.011	22.987	0.034	0.034	0.000	0.000	0.000	0.000
148	A	796	CYS	0	-0.017	-0.004	23.219	0.022	0.022	0.000	0.000	0.000	0.000
149	A	797	LEU	0	-0.014	0.001	25.178	0.020	0.020	0.000	0.000	0.000	0.000
150	A	798	SER	0	0.039	0.009	28.323	0.021	0.021	0.000	0.000	0.000	0.000
151	A	799	LEU	0	-0.005	-0.005	25.488	0.017	0.017	0.000	0.000	0.000	0.000
152	A	800	ALA	0	0.000	0.001	29.007	0.014	0.014	0.000	0.000	0.000	0.000
153	A	801	LEU	0	-0.016	-0.031	30.707	0.013	0.013	0.000	0.000	0.000	0.000
154	A	802	GLN	0	-0.064	-0.025	32.307	0.008	0.008	0.000	0.000	0.000	0.000
155	A	803	ARG	1	0.876	0.943	27.335	0.156	0.156	0.000	0.000	0.000	0.000
156	A	804	LEU	0	-0.046	-0.014	34.104	0.007	0.007	0.000	0.000	0.000	0.000
157	A	805	GLY	0	0.012	0.018	36.690	0.004	0.004	0.000	0.000	0.000	0.000
158	A	806	TYR	0	0.007	0.021	37.431	0.006	0.006	0.000	0.000	0.000	0.000
159	A	807	GLY	0	0.019	-0.001	36.830	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	808	ASP	-1	-0.939	-0.973	37.876	-0.096	-0.096	0.000	0.000	0.000	0.000
161	A	809	VAL	0	-0.014	-0.005	36.855	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	810	SER	0	-0.015	-0.026	32.862	-0.009	-0.009	0.000	0.000	0.000	0.000
163	A	811	LYS	1	0.890	0.946	33.527	0.082	0.082	0.000	0.000	0.000	0.000
164	A	812	ARG	1	0.911	0.950	34.381	0.097	0.097	0.000	0.000	0.000	0.000
165	A	813	MET	0	-0.019	0.009	30.713	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	814	TYR	0	0.066	-0.013	27.193	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	815	GLN	0	-0.044	-0.054	29.965	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	816	GLU	-1	-0.814	-0.872	31.320	-0.135	-0.135	0.000	0.000	0.000	0.000
169	A	817	ILE	0	-0.076	-0.013	24.981	-0.016	-0.016	0.000	0.000	0.000	0.000
170	A	818	PHE	0	-0.019	-0.008	22.934	0.012	0.012	0.000	0.000	0.000	0.000
171	A	819	VAL	0	0.002	-0.002	22.075	-0.025	-0.025	0.000	0.000	0.000	0.000
172	A	820	PRO	0	-0.047	-0.028	17.469	0.000	0.000	0.000	0.000	0.000	0.000
173	A	821	ASP	-1	-0.858	-0.924	18.583	-0.211	-0.211	0.000	0.000	0.000	0.000
174	A	822	SER	0	-0.045	-0.028	15.644	-0.025	-0.025	0.000	0.000	0.000	0.000
175	A	823	ASP	-1	-0.950	-0.968	12.367	-0.501	-0.501	0.000	0.000	0.000	0.000
176	A	824	ALA	0	0.001	-0.010	7.729	0.065	0.065	0.000	0.000	0.000	0.000
177	A	825	ASP	-1	-0.971	-0.971	8.180	-1.936	-1.936	0.000	0.000	0.000	0.000
178	A	826	ILE	0	-0.018	-0.018	9.016	0.258	0.258	0.000	0.000	0.000	0.000
179	A	827	THR	0	0.009	0.023	10.061	0.163	0.163	0.000	0.000	0.000	0.000
180	A	828	PRO	0	0.060	0.017	10.754	0.136	0.136	0.000	0.000	0.000	0.000
181	A	829	LEU	0	0.022	0.027	13.564	0.085	0.085	0.000	0.000	0.000	0.000
182	A	830	SER	0	-0.019	-0.039	13.866	0.049	0.049	0.000	0.000	0.000	0.000
183	A	831	PHE	0	0.000	0.020	14.740	0.060	0.060	0.000	0.000	0.000	0.000
184	A	832	ILE	0	0.062	0.029	16.675	0.054	0.054	0.000	0.000	0.000	0.000
185	A	833	ILE	0	-0.021	0.012	19.258	0.038	0.038	0.000	0.000	0.000	0.000
186	A	834	SER	0	0.029	0.009	19.549	0.027	0.027	0.000	0.000	0.000	0.000
187	A	835	TRP	0	0.033	0.015	20.774	0.031	0.031	0.000	0.000	0.000	0.000
188	A	836	THR	0	-0.008	-0.023	22.471	0.023	0.023	0.000	0.000	0.000	0.000
189	A	837	ALA	0	0.017	0.024	24.452	0.017	0.017	0.000	0.000	0.000	0.000
190	A	838	LEU	0	0.014	0.009	25.001	0.015	0.015	0.000	0.000	0.000	0.000
191	A	839	ASN	0	-0.062	-0.053	25.773	0.025	0.025	0.000	0.000	0.000	0.000
192	A	840	THR	0	-0.077	-0.050	28.572	0.008	0.008	0.000	0.000	0.000	0.000
193	A	841	PHE	0	0.000	-0.004	29.460	0.005	0.005	0.000	0.000	0.000	0.000
194	A	842	ALA	0	-0.009	0.009	30.303	0.006	0.006	0.000	0.000	0.000	0.000
195	A	843	PRO	0	-0.029	-0.010	32.099	0.005	0.005	0.000	0.000	0.000	0.000
196	A	844	ILE	0	-0.022	-0.011	35.025	0.004	0.004	0.000	0.000	0.000	0.000
197	A	845	CYS	0	-0.065	-0.021	33.403	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	846	THR	0	0.043	0.039	35.372	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	847	SER	0	-0.015	-0.004	37.936	0.004	0.004	0.000	0.000	0.000	0.000
200	A	848	PRO	0	-0.012	-0.019	38.148	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	849	LYS	1	0.796	0.870	34.932	0.127	0.127	0.000	0.000	0.000	0.000
202	A	850	GLU	-1	-0.884	-0.941	34.366	-0.085	-0.085	0.000	0.000	0.000	0.000
203	A	851	ASN	0	-0.037	-0.041	33.451	-0.007	-0.007	0.000	0.000	0.000	0.000
204	A	852	ASP	-1	-0.783	-0.869	30.619	-0.131	-0.131	0.000	0.000	0.000	0.000
205	A	853	VAL	0	0.027	0.026	27.431	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	854	VAL	0	0.024	0.015	27.386	-0.010	-0.010	0.000	0.000	0.000	0.000
207	A	855	GLU	-1	-0.891	-0.933	27.464	-0.080	-0.080	0.000	0.000	0.000	0.000
208	A	856	LYS	1	0.843	0.900	25.225	0.143	0.143	0.000	0.000	0.000	0.000
209	A	857	MET	0	0.005	0.041	23.077	-0.009	-0.009	0.000	0.000	0.000	0.000
210	A	858	ALA	0	-0.009	-0.008	22.574	-0.008	-0.008	0.000	0.000	0.000	0.000
211	A	859	MET	0	-0.044	-0.028	22.825	0.012	0.012	0.000	0.000	0.000	0.000
212	A	860	TYR	0	0.012	0.011	15.009	0.007	0.007	0.000	0.000	0.000	0.000
213	A	861	VAL	0	0.006	-0.004	18.093	-0.011	-0.011	0.000	0.000	0.000	0.000
214	A	862	ARG	1	0.870	0.929	18.448	0.008	0.008	0.000	0.000	0.000	0.000
215	A	863	THR	0	-0.023	-0.020	16.713	0.059	0.059	0.000	0.000	0.000	0.000
216	A	864	ALA	0	0.017	0.029	14.255	0.019	0.019	0.000	0.000	0.000	0.000
217	A	865	ILE	0	-0.075	-0.034	14.412	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	866	GLY	0	0.020	0.016	11.045	0.071	0.071	0.000	0.000	0.000	0.000
219	A	867	THR	0	0.000	0.004	11.084	0.040	0.040	0.000	0.000	0.000	0.000
220	A	868	LEU	0	-0.009	-0.009	13.219	0.070	0.070	0.000	0.000	0.000	0.000
221	A	869	LYS	1	0.918	0.958	14.835	-0.512	-0.512	0.000	0.000	0.000	0.000
222	A	870	ILE	0	0.041	0.023	16.998	-0.011	-0.011	0.000	0.000	0.000	0.000

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