FMO DATABASE

FMODB ID: 14GRZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2595357.143321
FMO2-HF: Nuclear repulsion	2508112.115609
FMO2-HF: Total energy	-87245.027712
FMO2-MP2: Total energy	-87497.169167

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.
-5.336	-1.503	9.886	-4.742	-8.978	-0.015

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 : -0.056 / q_NPA : -0.028

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	0.049	-0.002	3.804	-0.402	1.520	-0.029	-0.906	-0.988	0.004
4	A	652	SER	0	-0.016	0.019	1.918	-1.509	-2.119	5.945	-1.968	-3.367	-0.015
5	A	653	HIS	0	0.006	-0.007	2.166	-0.448	0.664	3.739	-1.512	-3.339	-0.005
6	A	654	ALA	0	0.041	0.025	3.690	0.272	0.606	0.009	-0.034	-0.309	0.000
7	A	655	ASP	-1	-0.865	-0.934	6.053	-0.758	-0.758	0.000	0.000	0.000	0.000
8	A	656	ASP	-1	-0.986	-0.984	7.064	0.156	0.156	0.000	0.000	0.000	0.000
9	A	657	VAL	0	-0.045	-0.006	7.609	0.201	0.201	0.000	0.000	0.000	0.000
10	A	658	PHE	0	0.018	-0.017	10.340	0.124	0.124	0.000	0.000	0.000	0.000
11	A	659	SER	0	-0.003	-0.009	12.038	0.107	0.107	0.000	0.000	0.000	0.000
12	A	660	PRO	0	-0.092	-0.023	13.019	0.081	0.081	0.000	0.000	0.000	0.000
13	A	661	ASN	0	-0.070	-0.049	16.113	0.037	0.037	0.000	0.000	0.000	0.000
14	A	662	MET	0	0.079	-0.111	17.549	0.023	0.023	0.000	0.000	0.000	0.000
15	A	663	VAL	0	-0.020	0.164	20.965	0.020	0.020	0.000	0.000	0.000	0.000
16	A	664	GLU	-1	-0.874	-0.914	22.200	-0.233	-0.233	0.000	0.000	0.000	0.000
17	A	665	ARG	1	0.855	0.914	21.035	0.251	0.251	0.000	0.000	0.000	0.000
18	A	666	LEU	0	0.050	0.017	25.173	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	667	TRP	0	0.059	0.032	24.406	-0.034	-0.034	0.000	0.000	0.000	0.000
20	A	668	VAL	0	-0.055	-0.026	21.442	0.017	0.017	0.000	0.000	0.000	0.000
21	A	669	LEU	0	0.053	0.003	20.225	-0.025	-0.025	0.000	0.000	0.000	0.000
22	A	670	ALA	0	0.031	0.013	19.515	-0.043	-0.043	0.000	0.000	0.000	0.000
23	A	671	LYS	1	0.894	0.957	18.947	0.287	0.287	0.000	0.000	0.000	0.000
24	A	672	SER	0	0.067	0.021	14.880	0.022	0.022	0.000	0.000	0.000	0.000
25	A	673	THR	0	0.057	0.043	13.849	-0.096	-0.096	0.000	0.000	0.000	0.000
26	A	674	ARG	1	0.887	0.991	12.668	0.417	0.417	0.000	0.000	0.000	0.000
27	A	675	ASP	-1	-0.882	-0.955	8.246	-1.695	-1.695	0.000	0.000	0.000	0.000
28	A	676	SER	0	-0.023	-0.045	9.059	-0.076	-0.076	0.000	0.000	0.000	0.000
29	A	677	ALA	0	-0.049	-0.028	10.096	-0.023	-0.023	0.000	0.000	0.000	0.000
30	A	678	GLN	0	-0.011	-0.013	8.378	0.069	0.069	0.000	0.000	0.000	0.000
31	A	679	MET	0	0.071	0.220	2.532	0.050	1.125	0.222	-0.322	-0.975	0.001
32	A	680	SER	0	-0.003	-0.108	6.643	0.264	0.264	0.000	0.000	0.000	0.000
33	A	681	ASP	-1	-0.846	-0.920	7.592	-1.896	-1.896	0.000	0.000	0.000	0.000
34	A	682	SER	0	-0.075	-0.070	9.534	0.303	0.303	0.000	0.000	0.000	0.000
35	A	683	ILE	0	-0.034	-0.053	7.553	0.271	0.271	0.000	0.000	0.000	0.000
36	A	684	ILE	0	-0.044	-0.025	11.693	0.128	0.128	0.000	0.000	0.000	0.000
37	A	685	SER	0	-0.029	-0.022	14.883	0.161	0.161	0.000	0.000	0.000	0.000
38	A	686	SER	0	0.069	0.031	11.746	0.124	0.124	0.000	0.000	0.000	0.000
39	A	687	LEU	0	0.028	0.017	14.969	0.062	0.062	0.000	0.000	0.000	0.000
40	A	688	SER	0	-0.065	-0.050	16.409	0.088	0.088	0.000	0.000	0.000	0.000
41	A	689	ASP	-1	-0.814	-0.910	16.607	-0.496	-0.496	0.000	0.000	0.000	0.000
42	A	690	VAL	0	-0.075	-0.030	17.076	0.047	0.047	0.000	0.000	0.000	0.000
43	A	691	LEU	0	-0.055	-0.014	19.576	0.044	0.044	0.000	0.000	0.000	0.000
44	A	692	VAL	0	-0.005	-0.008	22.956	0.038	0.038	0.000	0.000	0.000	0.000
45	A	693	LEU	0	0.048	0.025	18.174	0.002	0.002	0.000	0.000	0.000	0.000
46	A	694	SER	0	-0.024	-0.001	21.028	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	695	PRO	0	0.029	0.003	19.000	-0.023	-0.023	0.000	0.000	0.000	0.000
48	A	696	LEU	0	0.024	0.017	18.034	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	697	GLU	-1	-0.825	-0.936	18.252	-0.205	-0.205	0.000	0.000	0.000	0.000
50	A	698	VAL	0	0.002	0.018	14.026	-0.027	-0.027	0.000	0.000	0.000	0.000
51	A	699	LEU	0	0.039	0.017	13.145	-0.043	-0.043	0.000	0.000	0.000	0.000
52	A	700	ALA	0	-0.026	-0.009	14.809	0.013	0.013	0.000	0.000	0.000	0.000
53	A	701	SER	0	-0.003	-0.013	15.340	0.010	0.010	0.000	0.000	0.000	0.000
54	A	702	TRP	0	0.029	0.035	7.038	-0.024	-0.024	0.000	0.000	0.000	0.000
55	A	703	TYR	0	-0.041	-0.011	12.105	0.015	0.015	0.000	0.000	0.000	0.000
56	A	704	ALA	0	0.033	0.000	14.100	0.024	0.024	0.000	0.000	0.000	0.000
57	A	705	ALA	0	-0.015	-0.007	11.018	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	706	ASP	-1	-0.845	-0.925	8.681	-0.276	-0.276	0.000	0.000	0.000	0.000
59	A	707	LEU	0	-0.064	-0.041	11.156	0.079	0.079	0.000	0.000	0.000	0.000
60	A	708	LEU	0	-0.026	-0.003	14.163	0.030	0.030	0.000	0.000	0.000	0.000
61	A	709	ASP	-1	-0.894	-0.965	9.652	-0.797	-0.797	0.000	0.000	0.000	0.000
62	A	710	ALA	0	-0.041	-0.022	12.336	0.055	0.055	0.000	0.000	0.000	0.000
63	A	711	LEU	0	0.023	0.026	13.876	0.026	0.026	0.000	0.000	0.000	0.000
64	A	712	LEU	0	-0.032	-0.024	14.835	0.004	0.004	0.000	0.000	0.000	0.000
65	A	713	MET	0	-0.013	-0.005	12.254	0.003	0.003	0.000	0.000	0.000	0.000
66	A	714	GLU	-1	-0.868	-0.920	16.421	0.110	0.110	0.000	0.000	0.000	0.000
67	A	715	SER	0	-0.063	-0.033	19.383	0.004	0.004	0.000	0.000	0.000	0.000
68	A	716	LEU	0	-0.035	-0.010	18.662	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	717	SER	0	-0.050	-0.018	21.073	0.001	0.001	0.000	0.000	0.000	0.000
70	A	718	ARG	1	0.777	0.872	20.836	-0.029	-0.029	0.000	0.000	0.000	0.000
71	A	719	LYS	1	0.916	0.958	24.871	0.007	0.007	0.000	0.000	0.000	0.000
72	A	720	VAL	0	0.006	0.011	22.490	0.010	0.010	0.000	0.000	0.000	0.000
73	A	721	GLU	-1	-0.938	-0.963	25.631	-0.019	-0.019	0.000	0.000	0.000	0.000
74	A	722	ILE	0	0.007	-0.006	25.981	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	723	SER	0	0.032	0.021	26.462	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	724	GLU	-1	-0.748	-0.875	22.311	-0.011	-0.011	0.000	0.000	0.000	0.000
77	A	725	ILE	0	-0.030	-0.019	21.050	-0.015	-0.015	0.000	0.000	0.000	0.000
78	A	726	GLU	-1	-0.939	-0.992	23.042	-0.098	-0.098	0.000	0.000	0.000	0.000
79	A	727	GLU	-1	-0.937	-0.959	23.187	-0.020	-0.020	0.000	0.000	0.000	0.000
80	A	728	ILE	0	-0.016	-0.009	17.871	-0.009	-0.009	0.000	0.000	0.000	0.000
81	A	729	ILE	0	-0.056	-0.035	20.698	-0.026	-0.026	0.000	0.000	0.000	0.000
82	A	730	SER	0	-0.085	-0.041	22.952	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	731	LEU	0	-0.028	0.001	18.477	0.002	0.002	0.000	0.000	0.000	0.000
84	A	732	CYS	0	-0.054	-0.013	18.716	-0.024	-0.024	0.000	0.000	0.000	0.000
85	A	733	PRO	0	-0.007	0.014	19.222	0.021	0.021	0.000	0.000	0.000	0.000
86	A	734	LYS	1	0.863	0.900	22.259	0.177	0.177	0.000	0.000	0.000	0.000
87	A	735	ASN	0	-0.008	0.001	24.101	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	736	SER	0	0.033	0.036	18.505	-0.015	-0.015	0.000	0.000	0.000	0.000
89	A	737	SER	0	0.013	-0.007	15.554	0.016	0.016	0.000	0.000	0.000	0.000
90	A	738	ILE	0	0.030	0.008	13.122	0.010	0.010	0.000	0.000	0.000	0.000
91	A	739	ILE	0	0.014	0.022	16.677	0.035	0.035	0.000	0.000	0.000	0.000
92	A	740	ARG	1	0.910	0.953	19.523	0.509	0.509	0.000	0.000	0.000	0.000
93	A	741	HIS	0	-0.048	-0.038	15.642	-0.042	-0.042	0.000	0.000	0.000	0.000
94	A	742	ALA	0	0.084	0.040	18.512	0.023	0.023	0.000	0.000	0.000	0.000
95	A	743	LEU	0	0.000	0.005	19.831	0.030	0.030	0.000	0.000	0.000	0.000
96	A	744	LEU	0	-0.044	-0.021	19.955	0.018	0.018	0.000	0.000	0.000	0.000
97	A	745	ALA	0	0.031	0.018	19.146	0.019	0.019	0.000	0.000	0.000	0.000
98	A	746	LYS	1	0.963	1.000	21.181	0.166	0.166	0.000	0.000	0.000	0.000
99	A	747	LEU	0	-0.043	-0.018	24.575	0.017	0.017	0.000	0.000	0.000	0.000
100	A	748	VAL	0	0.000	-0.019	22.417	0.014	0.014	0.000	0.000	0.000	0.000
101	A	749	LEU	0	-0.036	-0.019	20.595	0.017	0.017	0.000	0.000	0.000	0.000
102	A	750	PHE	0	0.014	0.028	24.570	0.015	0.015	0.000	0.000	0.000	0.000
103	A	751	PRO	0	-0.023	-0.019	28.407	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	752	GLU	-1	-0.890	-0.960	31.275	-0.082	-0.082	0.000	0.000	0.000	0.000
105	A	753	ASN	0	-0.011	0.005	30.622	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	754	THR	0	0.025	0.000	30.137	-0.011	-0.011	0.000	0.000	0.000	0.000
107	A	755	ALA	0	-0.011	-0.003	31.877	-0.010	-0.010	0.000	0.000	0.000	0.000
108	A	756	ASP	-1	-0.842	-0.921	33.616	-0.105	-0.105	0.000	0.000	0.000	0.000
109	A	757	SER	0	0.047	0.031	27.612	-0.013	-0.013	0.000	0.000	0.000	0.000
110	A	758	LEU	0	-0.037	-0.025	29.279	-0.017	-0.017	0.000	0.000	0.000	0.000
111	A	759	ASN	0	-0.066	-0.044	30.690	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	760	GLU	-1	-0.851	-0.927	28.799	-0.150	-0.150	0.000	0.000	0.000	0.000
113	A	761	VAL	0	-0.005	0.009	25.307	-0.018	-0.018	0.000	0.000	0.000	0.000
114	A	762	LEU	0	-0.022	-0.031	27.468	-0.016	-0.016	0.000	0.000	0.000	0.000
115	A	763	ALA	0	-0.044	-0.009	30.061	0.000	0.000	0.000	0.000	0.000	0.000
116	A	764	ALA	0	0.062	0.032	25.564	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	765	TYR	0	-0.018	-0.013	22.154	-0.037	-0.037	0.000	0.000	0.000	0.000
118	A	766	LYS	1	0.922	0.951	27.540	0.157	0.157	0.000	0.000	0.000	0.000
119	A	767	ASN	0	-0.028	-0.006	28.531	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	768	THR	0	0.023	-0.003	24.027	-0.010	-0.010	0.000	0.000	0.000	0.000
121	A	769	LEU	0	-0.055	-0.024	27.087	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	770	ASP	-1	-0.898	-0.954	29.601	-0.172	-0.172	0.000	0.000	0.000	0.000
123	A	771	LEU	0	-0.020	0.002	28.994	0.008	0.008	0.000	0.000	0.000	0.000
124	A	772	CYS	0	-0.042	0.001	27.436	-0.022	-0.022	0.000	0.000	0.000	0.000
125	A	773	SER	0	-0.076	-0.047	29.437	0.005	0.005	0.000	0.000	0.000	0.000
126	A	774	GLN	0	-0.060	-0.011	32.937	0.013	0.013	0.000	0.000	0.000	0.000
127	A	775	ASP	-1	-0.760	-0.892	30.471	-0.185	-0.185	0.000	0.000	0.000	0.000
128	A	776	LYS	1	0.933	0.968	31.187	0.190	0.190	0.000	0.000	0.000	0.000
129	A	777	ARG	1	0.804	0.908	32.201	0.165	0.165	0.000	0.000	0.000	0.000
130	A	778	LYS	1	0.798	0.863	26.377	0.239	0.239	0.000	0.000	0.000	0.000
131	A	779	GLN	0	0.012	-0.007	25.923	-0.012	-0.012	0.000	0.000	0.000	0.000
132	A	780	SER	0	0.010	0.011	26.799	0.010	0.010	0.000	0.000	0.000	0.000
133	A	781	SER	0	-0.002	-0.016	27.466	-0.014	-0.014	0.000	0.000	0.000	0.000
134	A	782	VAL	0	-0.029	0.001	26.321	0.016	0.016	0.000	0.000	0.000	0.000
135	A	783	LEU	0	0.027	0.016	24.887	-0.022	-0.022	0.000	0.000	0.000	0.000
136	A	784	LYS	1	0.940	0.966	19.841	0.464	0.464	0.000	0.000	0.000	0.000
137	A	785	ILE	0	0.020	0.021	19.658	-0.039	-0.039	0.000	0.000	0.000	0.000
138	A	786	ASN	0	0.093	0.048	14.717	0.061	0.061	0.000	0.000	0.000	0.000
139	A	787	LEU	0	0.058	0.017	18.482	0.022	0.022	0.000	0.000	0.000	0.000
140	A	788	SER	0	0.060	0.042	14.992	0.016	0.016	0.000	0.000	0.000	0.000
141	A	789	LYS	1	0.920	0.985	14.636	0.790	0.790	0.000	0.000	0.000	0.000
142	A	790	LEU	0	0.011	0.005	18.227	0.049	0.049	0.000	0.000	0.000	0.000
143	A	791	PHE	0	0.045	0.020	18.800	0.037	0.037	0.000	0.000	0.000	0.000
144	A	792	THR	0	-0.021	-0.032	17.866	0.015	0.015	0.000	0.000	0.000	0.000
145	A	793	LEU	0	-0.023	-0.022	20.286	0.037	0.037	0.000	0.000	0.000	0.000
146	A	794	HIS	0	-0.071	-0.026	23.241	0.028	0.028	0.000	0.000	0.000	0.000
147	A	795	SER	0	0.045	0.009	23.048	0.034	0.034	0.000	0.000	0.000	0.000
148	A	796	CYS	0	-0.034	0.003	23.016	0.032	0.032	0.000	0.000	0.000	0.000
149	A	797	LEU	0	0.025	0.029	25.042	0.022	0.022	0.000	0.000	0.000	0.000
150	A	798	SER	0	0.048	0.013	28.380	0.021	0.021	0.000	0.000	0.000	0.000
151	A	799	LEU	0	0.012	0.018	25.772	0.018	0.018	0.000	0.000	0.000	0.000
152	A	800	ALA	0	0.007	0.004	28.945	0.016	0.016	0.000	0.000	0.000	0.000
153	A	801	LEU	0	-0.035	-0.029	30.488	0.013	0.013	0.000	0.000	0.000	0.000
154	A	802	GLN	0	-0.021	-0.010	32.450	0.004	0.004	0.000	0.000	0.000	0.000
155	A	803	ARG	1	0.813	0.902	27.281	0.153	0.153	0.000	0.000	0.000	0.000
156	A	804	LEU	0	-0.023	0.002	34.361	0.007	0.007	0.000	0.000	0.000	0.000
157	A	805	GLY	0	0.001	0.014	36.942	0.004	0.004	0.000	0.000	0.000	0.000
158	A	806	TYR	0	0.028	0.016	37.651	0.004	0.004	0.000	0.000	0.000	0.000
159	A	807	GLY	0	-0.011	0.000	36.890	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	808	ASP	-1	-0.922	-0.967	37.903	-0.097	-0.097	0.000	0.000	0.000	0.000
161	A	809	VAL	0	-0.030	-0.024	37.090	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	810	SER	0	-0.051	-0.044	32.766	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	811	LYS	1	0.987	0.992	33.414	0.092	0.092	0.000	0.000	0.000	0.000
164	A	812	ARG	1	0.889	0.942	34.155	0.103	0.103	0.000	0.000	0.000	0.000
165	A	813	MET	0	-0.015	0.013	30.803	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	814	TYR	0	0.010	-0.060	26.704	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	815	GLN	0	-0.011	-0.021	29.952	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	816	GLU	-1	-0.859	-0.915	31.214	-0.160	-0.160	0.000	0.000	0.000	0.000
169	A	817	ILE	0	-0.012	0.017	24.875	-0.013	-0.013	0.000	0.000	0.000	0.000
170	A	818	PHE	0	-0.036	-0.021	22.949	0.008	0.008	0.000	0.000	0.000	0.000
171	A	819	VAL	0	-0.014	-0.016	22.186	-0.028	-0.028	0.000	0.000	0.000	0.000
172	A	820	PRO	0	-0.046	-0.035	17.679	0.009	0.009	0.000	0.000	0.000	0.000
173	A	821	ASP	-1	-0.866	-0.918	18.342	-0.282	-0.282	0.000	0.000	0.000	0.000
174	A	822	SER	0	-0.102	-0.040	15.963	-0.031	-0.031	0.000	0.000	0.000	0.000
175	A	823	ASP	-1	-0.885	-0.961	12.352	-0.638	-0.638	0.000	0.000	0.000	0.000
176	A	824	ALA	0	-0.034	-0.021	7.155	0.063	0.063	0.000	0.000	0.000	0.000
177	A	825	ASP	-1	-0.909	-0.955	8.109	-2.417	-2.417	0.000	0.000	0.000	0.000
178	A	826	ILE	0	-0.037	-0.021	8.982	0.342	0.342	0.000	0.000	0.000	0.000
179	A	827	THR	0	0.020	0.025	10.106	0.163	0.163	0.000	0.000	0.000	0.000
180	A	828	PRO	0	0.113	0.044	10.357	0.127	0.127	0.000	0.000	0.000	0.000
181	A	829	LEU	0	0.031	0.022	13.317	0.082	0.082	0.000	0.000	0.000	0.000
182	A	830	SER	0	-0.079	-0.054	14.222	0.047	0.047	0.000	0.000	0.000	0.000
183	A	831	PHE	0	0.066	0.037	14.768	0.056	0.056	0.000	0.000	0.000	0.000
184	A	832	ILE	0	0.054	0.032	16.536	0.055	0.055	0.000	0.000	0.000	0.000
185	A	833	ILE	0	-0.035	-0.003	19.130	0.037	0.037	0.000	0.000	0.000	0.000
186	A	834	SER	0	0.012	0.002	19.188	0.027	0.027	0.000	0.000	0.000	0.000
187	A	835	TRP	0	0.005	0.011	20.535	0.030	0.030	0.000	0.000	0.000	0.000
188	A	836	THR	0	-0.022	-0.039	22.147	0.023	0.023	0.000	0.000	0.000	0.000
189	A	837	ALA	0	0.013	0.035	24.166	0.017	0.017	0.000	0.000	0.000	0.000
190	A	838	LEU	0	0.004	0.012	24.730	0.013	0.013	0.000	0.000	0.000	0.000
191	A	839	ASN	0	0.005	-0.015	26.007	0.017	0.017	0.000	0.000	0.000	0.000
192	A	840	THR	0	-0.102	-0.087	28.203	0.008	0.008	0.000	0.000	0.000	0.000
193	A	841	PHE	0	-0.049	-0.031	29.185	0.007	0.007	0.000	0.000	0.000	0.000
194	A	842	ALA	0	-0.003	0.014	30.138	0.002	0.002	0.000	0.000	0.000	0.000
195	A	843	PRO	0	-0.046	-0.010	31.798	0.005	0.005	0.000	0.000	0.000	0.000
196	A	844	ILE	0	-0.013	-0.011	34.546	0.002	0.002	0.000	0.000	0.000	0.000
197	A	845	CYS	0	-0.083	-0.027	32.568	0.002	0.002	0.000	0.000	0.000	0.000
198	A	846	THR	0	0.092	0.051	35.249	0.003	0.003	0.000	0.000	0.000	0.000
199	A	847	SER	0	0.002	0.036	37.827	0.000	0.000	0.000	0.000	0.000	0.000
200	A	848	PRO	0	-0.054	-0.062	38.795	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	849	LYS	1	0.805	0.890	34.922	0.144	0.144	0.000	0.000	0.000	0.000
202	A	850	GLU	-1	-0.796	-0.904	33.441	-0.106	-0.106	0.000	0.000	0.000	0.000
203	A	851	ASN	0	-0.073	-0.052	33.581	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	852	ASP	-1	-0.849	-0.939	30.648	-0.154	-0.154	0.000	0.000	0.000	0.000
205	A	853	VAL	0	-0.046	0.007	27.519	-0.007	-0.007	0.000	0.000	0.000	0.000
206	A	854	VAL	0	0.072	0.035	27.297	-0.011	-0.011	0.000	0.000	0.000	0.000
207	A	855	GLU	-1	-0.909	-0.952	27.327	-0.110	-0.110	0.000	0.000	0.000	0.000
208	A	856	LYS	1	0.946	0.973	25.266	0.208	0.208	0.000	0.000	0.000	0.000
209	A	857	MET	0	-0.027	0.054	22.940	-0.017	-0.017	0.000	0.000	0.000	0.000
210	A	858	ALA	0	-0.010	-0.021	22.546	-0.011	-0.011	0.000	0.000	0.000	0.000
211	A	859	MET	0	-0.046	-0.036	22.794	0.007	0.007	0.000	0.000	0.000	0.000
212	A	860	TYR	0	0.030	0.015	15.198	0.002	0.002	0.000	0.000	0.000	0.000
213	A	861	VAL	0	0.022	0.006	18.026	-0.019	-0.019	0.000	0.000	0.000	0.000
214	A	862	ARG	1	0.915	0.963	18.295	0.055	0.055	0.000	0.000	0.000	0.000
215	A	863	THR	0	-0.086	-0.033	16.838	0.024	0.024	0.000	0.000	0.000	0.000
216	A	864	ALA	0	-0.010	0.015	14.003	-0.010	-0.010	0.000	0.000	0.000	0.000
217	A	865	ILE	0	-0.010	-0.016	14.164	0.030	0.030	0.000	0.000	0.000	0.000
218	A	866	GLY	0	0.005	0.019	10.647	0.071	0.071	0.000	0.000	0.000	0.000
219	A	867	THR	0	-0.006	-0.005	10.882	0.075	0.075	0.000	0.000	0.000	0.000
220	A	868	LEU	0	-0.001	-0.006	13.178	0.047	0.047	0.000	0.000	0.000	0.000
221	A	869	LYS	1	0.932	0.965	14.892	-0.526	-0.526	0.000	0.000	0.000	0.000
222	A	870	ILE	0	0.036	0.028	16.993	-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)