FMO DATABASE

FMODB ID: 49GJN

Calculation Name: 1R0D-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1R0D

Chain ID: A

ChEMBL ID:

UniProt ID: O75146

Base Structure: X-ray

Registration Date: 2023-06-26

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	194
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1962775.314745
FMO2-HF: Nuclear repulsion	1887620.558291
FMO2-HF: Total energy	-75154.756453
FMO2-MP2: Total energy	-75371.016979

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:773:ASP)

Summations of interaction energy for fragment #1(A:773:ASP)

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.
9.31	10.954	-0.024	-0.701	-0.92	0.004

Interaction energy analysis for fragmet #1(A:773:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.968 / q_NPA : -0.989

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	775	ARG	1	0.865	0.917	3.807	-27.428	-25.784	-0.024	-0.701	-0.920	0.004
4	A	776	GLN	0	0.060	0.016	6.494	-1.284	-1.284	0.000	0.000	0.000	0.000
5	A	777	GLU	-1	-0.952	-0.978	8.145	20.224	20.224	0.000	0.000	0.000	0.000
6	A	778	GLU	-1	-0.770	-0.865	9.395	25.320	25.320	0.000	0.000	0.000	0.000
7	A	779	LEU	0	0.020	0.017	6.750	-1.293	-1.293	0.000	0.000	0.000	0.000
8	A	780	GLY	0	0.021	-0.005	10.002	-1.145	-1.145	0.000	0.000	0.000	0.000
9	A	781	ALA	0	0.007	0.004	12.682	-0.882	-0.882	0.000	0.000	0.000	0.000
10	A	782	VAL	0	-0.002	-0.004	7.569	-1.156	-1.156	0.000	0.000	0.000	0.000
11	A	783	VAL	0	0.043	0.025	10.860	-0.432	-0.432	0.000	0.000	0.000	0.000
12	A	784	ASP	-1	-0.844	-0.912	12.524	15.809	15.809	0.000	0.000	0.000	0.000
13	A	785	LYS	1	0.916	0.956	13.180	-18.263	-18.263	0.000	0.000	0.000	0.000
14	A	786	GLU	-1	-0.807	-0.889	10.699	23.903	23.903	0.000	0.000	0.000	0.000
15	A	787	MET	0	-0.005	0.018	13.748	-0.594	-0.594	0.000	0.000	0.000	0.000
16	A	788	ALA	0	-0.024	-0.002	16.916	-1.127	-1.127	0.000	0.000	0.000	0.000
17	A	789	ALA	0	-0.023	-0.010	15.621	-0.897	-0.897	0.000	0.000	0.000	0.000
18	A	790	THR	0	0.010	-0.010	16.116	-0.749	-0.749	0.000	0.000	0.000	0.000
19	A	791	SER	0	-0.021	-0.020	18.455	-0.910	-0.910	0.000	0.000	0.000	0.000
20	A	792	ALA	0	-0.036	-0.015	20.941	-0.699	-0.699	0.000	0.000	0.000	0.000
21	A	793	ALA	0	0.032	0.017	19.750	-0.550	-0.550	0.000	0.000	0.000	0.000
22	A	794	ILE	0	0.000	0.004	21.832	-0.501	-0.501	0.000	0.000	0.000	0.000
23	A	795	GLU	-1	-0.846	-0.911	24.210	10.013	10.013	0.000	0.000	0.000	0.000
24	A	796	ASP	-1	-0.962	-0.982	24.649	11.133	11.133	0.000	0.000	0.000	0.000
25	A	797	ALA	0	0.022	0.007	25.284	-0.366	-0.366	0.000	0.000	0.000	0.000
26	A	798	VAL	0	-0.059	-0.028	27.115	-0.408	-0.408	0.000	0.000	0.000	0.000
27	A	799	ARG	1	0.898	0.937	28.914	-10.886	-10.886	0.000	0.000	0.000	0.000
28	A	800	ARG	1	0.836	0.910	29.160	-9.797	-9.797	0.000	0.000	0.000	0.000
29	A	801	ILE	0	0.007	-0.010	29.250	-0.253	-0.253	0.000	0.000	0.000	0.000
30	A	802	GLU	-1	-0.825	-0.928	32.678	8.650	8.650	0.000	0.000	0.000	0.000
31	A	803	ASP	-1	-0.876	-0.938	34.154	8.473	8.473	0.000	0.000	0.000	0.000
32	A	804	MET	0	-0.046	-0.007	31.029	-0.283	-0.283	0.000	0.000	0.000	0.000
33	A	805	MET	0	-0.011	0.017	36.415	-0.247	-0.247	0.000	0.000	0.000	0.000
34	A	806	ASN	0	-0.035	-0.017	39.422	-0.393	-0.393	0.000	0.000	0.000	0.000
35	A	807	GLN	0	-0.005	0.004	35.447	-0.079	-0.079	0.000	0.000	0.000	0.000
36	A	808	ALA	0	0.096	0.052	39.895	-0.141	-0.141	0.000	0.000	0.000	0.000
37	A	809	ARG	1	0.874	0.939	41.385	-6.758	-6.758	0.000	0.000	0.000	0.000
38	A	810	HIS	0	-0.038	-0.022	42.879	-0.273	-0.273	0.000	0.000	0.000	0.000
39	A	811	ALA	0	-0.017	0.014	41.255	-0.056	-0.056	0.000	0.000	0.000	0.000
40	A	812	SER	0	-0.083	-0.045	43.347	-0.049	-0.049	0.000	0.000	0.000	0.000
41	A	813	SER	0	0.033	-0.006	45.557	-0.052	-0.052	0.000	0.000	0.000	0.000
42	A	814	GLY	0	0.012	0.005	48.467	0.012	0.012	0.000	0.000	0.000	0.000
43	A	815	VAL	0	0.041	0.013	48.189	0.076	0.076	0.000	0.000	0.000	0.000
44	A	816	LYS	1	1.018	1.020	41.122	-7.424	-7.424	0.000	0.000	0.000	0.000
45	A	817	LEU	0	-0.042	0.009	43.601	0.132	0.132	0.000	0.000	0.000	0.000
46	A	818	GLU	-1	-0.809	-0.888	44.058	6.857	6.857	0.000	0.000	0.000	0.000
47	A	819	VAL	0	-0.002	-0.006	42.766	0.120	0.120	0.000	0.000	0.000	0.000
48	A	820	ASN	0	0.034	0.026	40.191	0.231	0.231	0.000	0.000	0.000	0.000
49	A	821	GLU	-1	-0.852	-0.924	39.475	7.763	7.763	0.000	0.000	0.000	0.000
50	A	822	ARG	1	0.823	0.905	40.295	-6.714	-6.714	0.000	0.000	0.000	0.000
51	A	823	ILE	0	0.017	0.024	35.979	0.190	0.190	0.000	0.000	0.000	0.000
52	A	824	LEU	0	0.048	0.040	34.938	0.314	0.314	0.000	0.000	0.000	0.000
53	A	825	ASN	0	-0.022	-0.027	35.434	0.273	0.273	0.000	0.000	0.000	0.000
54	A	826	SER	0	-0.027	-0.008	36.230	0.137	0.137	0.000	0.000	0.000	0.000
55	A	827	CYS	0	-0.031	-0.033	31.661	0.296	0.296	0.000	0.000	0.000	0.000
56	A	828	THR	0	-0.008	-0.010	31.365	0.406	0.406	0.000	0.000	0.000	0.000
57	A	829	ASP	-1	-0.908	-0.960	32.434	8.806	8.806	0.000	0.000	0.000	0.000
58	A	830	LEU	0	-0.060	-0.024	28.604	0.182	0.182	0.000	0.000	0.000	0.000
59	A	831	MET	0	0.017	0.013	24.617	0.425	0.425	0.000	0.000	0.000	0.000
60	A	832	LYS	1	0.844	0.917	28.106	-8.687	-8.687	0.000	0.000	0.000	0.000
61	A	833	ALA	0	-0.023	-0.006	30.001	0.111	0.111	0.000	0.000	0.000	0.000
62	A	834	ILE	0	0.018	-0.010	23.895	0.272	0.272	0.000	0.000	0.000	0.000
63	A	835	ARG	1	0.902	0.955	25.126	-9.839	-9.839	0.000	0.000	0.000	0.000
64	A	836	LEU	0	-0.017	-0.005	25.993	0.261	0.261	0.000	0.000	0.000	0.000
65	A	837	LEU	0	0.020	0.029	23.012	0.155	0.155	0.000	0.000	0.000	0.000
66	A	838	VAL	0	0.066	0.029	20.176	0.360	0.360	0.000	0.000	0.000	0.000
67	A	839	THR	0	0.007	0.012	22.363	0.421	0.421	0.000	0.000	0.000	0.000
68	A	840	THR	0	-0.045	-0.035	24.740	-0.083	-0.083	0.000	0.000	0.000	0.000
69	A	841	SER	0	-0.049	-0.022	20.334	0.316	0.316	0.000	0.000	0.000	0.000
70	A	842	THR	0	0.004	-0.010	19.952	0.582	0.582	0.000	0.000	0.000	0.000
71	A	843	SER	0	-0.050	-0.042	21.442	-0.024	-0.024	0.000	0.000	0.000	0.000
72	A	844	LEU	0	-0.023	-0.010	23.206	-0.099	-0.099	0.000	0.000	0.000	0.000
73	A	845	GLN	0	0.016	-0.009	17.688	0.403	0.403	0.000	0.000	0.000	0.000
74	A	846	LYS	1	0.920	0.937	20.183	-14.961	-14.961	0.000	0.000	0.000	0.000
75	A	847	GLU	-1	-0.938	-0.959	22.469	11.759	11.759	0.000	0.000	0.000	0.000
76	A	848	ILE	0	0.023	0.014	20.396	-0.098	-0.098	0.000	0.000	0.000	0.000
77	A	849	VAL	0	-0.049	-0.023	18.655	0.107	0.107	0.000	0.000	0.000	0.000
78	A	850	GLU	-1	-0.845	-0.895	21.515	12.782	12.782	0.000	0.000	0.000	0.000
79	A	851	SER	0	-0.048	-0.012	25.038	-0.406	-0.406	0.000	0.000	0.000	0.000
80	A	852	GLY	0	-0.015	-0.003	23.172	-0.288	-0.288	0.000	0.000	0.000	0.000
81	A	853	ARG	1	0.705	0.812	21.766	-12.789	-12.789	0.000	0.000	0.000	0.000
82	A	854	GLY	0	0.015	0.014	23.007	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	855	ALA	0	-0.044	-0.030	26.284	-0.164	-0.164	0.000	0.000	0.000	0.000
84	A	856	ALA	0	-0.012	0.016	20.916	0.021	0.021	0.000	0.000	0.000	0.000
85	A	857	THR	0	0.000	-0.031	20.184	-0.069	-0.069	0.000	0.000	0.000	0.000
86	A	858	GLN	0	0.029	-0.009	18.982	0.675	0.675	0.000	0.000	0.000	0.000
87	A	859	GLN	0	-0.052	-0.020	14.513	-0.331	-0.331	0.000	0.000	0.000	0.000
88	A	860	GLU	-1	-0.747	-0.845	15.273	16.906	16.906	0.000	0.000	0.000	0.000
89	A	861	PHE	0	-0.009	0.010	16.366	0.818	0.818	0.000	0.000	0.000	0.000
90	A	862	TYR	0	-0.028	-0.012	13.209	0.446	0.446	0.000	0.000	0.000	0.000
91	A	863	ALA	0	0.004	0.012	11.653	1.859	1.859	0.000	0.000	0.000	0.000
92	A	864	LYS	1	0.964	0.974	12.039	-15.018	-15.018	0.000	0.000	0.000	0.000
93	A	865	ASN	0	-0.112	-0.051	14.179	-0.910	-0.910	0.000	0.000	0.000	0.000
94	A	866	SER	0	0.078	0.039	8.539	-1.277	-1.277	0.000	0.000	0.000	0.000
95	A	867	ARG	1	0.994	1.009	9.273	-22.351	-22.351	0.000	0.000	0.000	0.000
96	A	868	TRP	0	-0.044	-0.030	10.524	0.453	0.453	0.000	0.000	0.000	0.000
97	A	869	THR	0	0.034	0.002	10.547	-1.236	-1.236	0.000	0.000	0.000	0.000
98	A	870	GLU	-1	-0.870	-0.942	5.707	46.749	46.749	0.000	0.000	0.000	0.000
99	A	871	GLY	0	-0.040	-0.014	8.611	-0.369	-0.369	0.000	0.000	0.000	0.000
100	A	872	LEU	0	-0.034	-0.015	11.462	-1.364	-1.364	0.000	0.000	0.000	0.000
101	A	873	ILE	0	0.007	0.004	7.644	-1.304	-1.304	0.000	0.000	0.000	0.000
102	A	874	SER	0	-0.006	-0.001	9.177	-1.418	-1.418	0.000	0.000	0.000	0.000
103	A	875	ALA	0	-0.001	-0.003	10.536	-1.643	-1.643	0.000	0.000	0.000	0.000
104	A	876	SER	0	0.020	0.006	13.626	-1.692	-1.692	0.000	0.000	0.000	0.000
105	A	877	LYS	1	0.830	0.908	10.708	-25.532	-25.532	0.000	0.000	0.000	0.000
106	A	878	ALA	0	-0.004	0.003	13.278	-1.116	-1.116	0.000	0.000	0.000	0.000
107	A	879	VAL	0	0.003	0.014	15.482	-1.139	-1.139	0.000	0.000	0.000	0.000
108	A	880	GLY	0	0.017	0.018	17.063	-0.930	-0.930	0.000	0.000	0.000	0.000
109	A	881	TRP	0	-0.004	-0.019	10.933	-0.253	-0.253	0.000	0.000	0.000	0.000
110	A	882	GLY	0	0.072	0.038	18.025	-0.721	-0.721	0.000	0.000	0.000	0.000
111	A	883	ALA	0	-0.013	-0.025	20.875	-0.812	-0.812	0.000	0.000	0.000	0.000
112	A	884	THR	0	-0.046	-0.029	20.285	-0.558	-0.558	0.000	0.000	0.000	0.000
113	A	885	GLN	0	-0.047	-0.026	20.009	0.167	0.167	0.000	0.000	0.000	0.000
114	A	886	LEU	0	0.002	0.003	23.589	-0.540	-0.540	0.000	0.000	0.000	0.000
115	A	887	VAL	0	-0.003	0.001	26.056	-0.515	-0.515	0.000	0.000	0.000	0.000
116	A	888	GLU	-1	-0.808	-0.893	25.873	10.359	10.359	0.000	0.000	0.000	0.000
117	A	889	ALA	0	0.011	0.010	27.757	-0.396	-0.396	0.000	0.000	0.000	0.000
118	A	890	ALA	0	-0.010	-0.010	29.697	-0.415	-0.415	0.000	0.000	0.000	0.000
119	A	891	ASP	-1	-0.772	-0.888	30.708	9.191	9.191	0.000	0.000	0.000	0.000
120	A	892	LYS	1	0.808	0.876	29.644	-10.510	-10.510	0.000	0.000	0.000	0.000
121	A	893	VAL	0	-0.045	-0.001	33.133	-0.280	-0.280	0.000	0.000	0.000	0.000
122	A	894	VAL	0	-0.056	-0.029	35.578	-0.323	-0.323	0.000	0.000	0.000	0.000
123	A	895	LEU	0	-0.076	-0.038	35.183	-0.299	-0.299	0.000	0.000	0.000	0.000
124	A	896	HIS	0	-0.073	-0.024	34.098	-0.209	-0.209	0.000	0.000	0.000	0.000
125	A	897	THR	0	-0.040	-0.026	36.532	-0.087	-0.087	0.000	0.000	0.000	0.000
126	A	898	GLY	0	-0.007	0.007	33.953	0.027	0.027	0.000	0.000	0.000	0.000
127	A	899	LYS	1	0.887	0.929	33.877	-8.795	-8.795	0.000	0.000	0.000	0.000
128	A	900	TYR	0	0.071	0.011	34.041	0.240	0.240	0.000	0.000	0.000	0.000
129	A	901	GLU	-1	-0.840	-0.929	34.333	8.800	8.800	0.000	0.000	0.000	0.000
130	A	902	GLU	-1	-0.909	-0.946	27.694	11.201	11.201	0.000	0.000	0.000	0.000
131	A	903	LEU	0	0.041	0.019	29.596	0.378	0.378	0.000	0.000	0.000	0.000
132	A	904	ILE	0	-0.024	-0.009	30.483	0.211	0.211	0.000	0.000	0.000	0.000
133	A	905	VAL	0	0.015	0.009	26.626	0.143	0.143	0.000	0.000	0.000	0.000
134	A	906	CYS	0	0.024	0.024	25.748	0.526	0.526	0.000	0.000	0.000	0.000
135	A	907	SER	0	-0.039	-0.032	25.997	0.302	0.302	0.000	0.000	0.000	0.000
136	A	908	HIS	0	-0.031	-0.023	27.562	0.282	0.282	0.000	0.000	0.000	0.000
137	A	909	GLU	-1	-0.901	-0.953	22.466	14.046	14.046	0.000	0.000	0.000	0.000
138	A	910	ILE	0	-0.004	0.020	22.376	0.663	0.663	0.000	0.000	0.000	0.000
139	A	911	ALA	0	0.024	0.017	23.178	0.363	0.363	0.000	0.000	0.000	0.000
140	A	912	ALA	0	-0.020	-0.001	22.743	0.206	0.206	0.000	0.000	0.000	0.000
141	A	913	SER	0	-0.037	-0.029	18.638	0.601	0.601	0.000	0.000	0.000	0.000
142	A	914	THR	0	0.019	-0.006	19.517	0.407	0.407	0.000	0.000	0.000	0.000
143	A	915	ALA	0	0.008	0.008	21.866	0.173	0.173	0.000	0.000	0.000	0.000
144	A	916	GLN	0	-0.028	-0.014	16.524	0.629	0.629	0.000	0.000	0.000	0.000
145	A	917	LEU	0	0.057	0.029	16.730	0.672	0.672	0.000	0.000	0.000	0.000
146	A	918	VAL	0	-0.012	-0.010	18.713	0.073	0.073	0.000	0.000	0.000	0.000
147	A	919	ALA	0	-0.046	-0.023	19.659	-0.148	-0.148	0.000	0.000	0.000	0.000
148	A	920	ALA	0	0.028	0.012	15.159	0.045	0.045	0.000	0.000	0.000	0.000
149	A	921	SER	0	-0.003	-0.019	17.104	0.410	0.410	0.000	0.000	0.000	0.000
150	A	922	LYS	1	0.949	0.966	19.228	-13.038	-13.038	0.000	0.000	0.000	0.000
151	A	923	VAL	0	-0.062	-0.006	17.007	-0.470	-0.470	0.000	0.000	0.000	0.000
152	A	924	LYS	1	0.877	0.940	16.656	-18.500	-18.500	0.000	0.000	0.000	0.000
153	A	925	ALA	0	0.015	0.021	20.377	-0.436	-0.436	0.000	0.000	0.000	0.000
154	A	926	ASN	0	0.018	-0.002	23.585	-0.568	-0.568	0.000	0.000	0.000	0.000
155	A	927	LYS	1	0.941	0.982	27.220	-9.329	-9.329	0.000	0.000	0.000	0.000
156	A	928	HIS	0	-0.013	-0.028	28.096	-0.303	-0.303	0.000	0.000	0.000	0.000
157	A	929	SER	0	-0.035	-0.075	29.151	0.087	0.087	0.000	0.000	0.000	0.000
158	A	930	PRO	0	0.070	0.013	26.762	0.177	0.177	0.000	0.000	0.000	0.000
159	A	931	HIS	0	0.039	0.089	29.174	0.235	0.235	0.000	0.000	0.000	0.000
160	A	932	LEU	0	0.045	0.052	24.981	0.209	0.209	0.000	0.000	0.000	0.000
161	A	933	SER	0	-0.006	-0.022	27.963	0.116	0.116	0.000	0.000	0.000	0.000
162	A	934	ARG	1	0.973	0.982	30.511	-9.854	-9.854	0.000	0.000	0.000	0.000
163	A	935	LEU	0	0.047	0.038	22.939	-0.042	-0.042	0.000	0.000	0.000	0.000
164	A	936	GLN	0	-0.015	-0.023	27.448	-0.106	-0.106	0.000	0.000	0.000	0.000
165	A	937	GLU	-1	-0.942	-0.957	28.703	9.358	9.358	0.000	0.000	0.000	0.000
166	A	938	CYS	0	-0.033	-0.017	28.085	-0.177	-0.177	0.000	0.000	0.000	0.000
167	A	939	SER	0	0.022	0.015	26.290	0.062	0.062	0.000	0.000	0.000	0.000
168	A	940	ARG	1	0.927	0.966	28.124	-9.871	-9.871	0.000	0.000	0.000	0.000
169	A	941	THR	0	0.027	0.011	31.598	-0.115	-0.115	0.000	0.000	0.000	0.000
170	A	942	VAL	0	0.046	0.023	26.409	-0.204	-0.204	0.000	0.000	0.000	0.000
171	A	943	ASN	0	-0.001	-0.007	28.168	0.121	0.121	0.000	0.000	0.000	0.000
172	A	944	GLU	-1	-0.907	-0.942	30.674	8.852	8.852	0.000	0.000	0.000	0.000
173	A	945	ARG	1	0.835	0.907	31.869	-9.210	-9.210	0.000	0.000	0.000	0.000
174	A	946	ALA	0	0.060	0.039	29.524	-0.120	-0.120	0.000	0.000	0.000	0.000
175	A	947	ALA	0	-0.011	-0.006	31.585	-0.144	-0.144	0.000	0.000	0.000	0.000
176	A	948	ASN	0	-0.040	-0.021	34.566	-0.171	-0.171	0.000	0.000	0.000	0.000
177	A	949	VAL	0	0.093	0.052	32.220	-0.217	-0.217	0.000	0.000	0.000	0.000
178	A	950	VAL	0	-0.017	-0.005	33.048	-0.209	-0.209	0.000	0.000	0.000	0.000
179	A	951	ALA	0	-0.046	-0.030	35.672	-0.202	-0.202	0.000	0.000	0.000	0.000
180	A	952	SER	0	-0.008	-0.002	38.098	-0.311	-0.311	0.000	0.000	0.000	0.000
181	A	953	THR	0	0.006	-0.008	36.120	-0.118	-0.118	0.000	0.000	0.000	0.000
182	A	954	LYS	1	0.913	0.960	37.624	-8.445	-8.445	0.000	0.000	0.000	0.000
183	A	955	SER	0	-0.008	0.013	40.851	-0.184	-0.184	0.000	0.000	0.000	0.000
184	A	956	GLY	0	0.034	-0.003	42.375	-0.168	-0.168	0.000	0.000	0.000	0.000
185	A	957	GLN	0	-0.054	-0.050	40.255	0.082	0.082	0.000	0.000	0.000	0.000
186	A	958	GLU	-1	-0.915	-0.957	43.201	6.899	6.899	0.000	0.000	0.000	0.000
187	A	959	GLN	0	-0.039	-0.017	46.088	-0.230	-0.230	0.000	0.000	0.000	0.000
188	A	960	ILE	0	-0.086	-0.048	43.495	-0.158	-0.158	0.000	0.000	0.000	0.000
189	A	961	GLU	-1	-0.898	-0.949	45.014	7.056	7.056	0.000	0.000	0.000	0.000
190	A	962	ASP	-1	-0.884	-0.928	48.601	6.197	6.197	0.000	0.000	0.000	0.000
191	A	963	ARG	1	0.823	0.909	51.211	-6.193	-6.193	0.000	0.000	0.000	0.000
192	A	964	ASP	-1	-0.983	-0.998	51.485	6.002	6.002	0.000	0.000	0.000	0.000
193	A	965	THR	0	0.004	0.013	52.520	-0.125	-0.125	0.000	0.000	0.000	0.000
194	A	966	MET	0	-0.057	-0.009	55.101	-0.147	-0.147	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:773:ASP)