FMO DATABASE

FMODB ID: K9QG3

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1961934.270792
FMO2-HF: Nuclear repulsion	1886780.881912
FMO2-HF: Total energy	-75153.38888
FMO2-MP2: Total energy	-75369.705424

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.
17.908	19.668	-0.025	-0.718	-1.016	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 : -0.966 / q_NPA : -0.987

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	0.986	1.004	3.807	-29.278	-27.613	-0.024	-0.717	-0.924	0.004
4	A	776	GLN	0	0.045	0.005	6.263	-0.983	-0.983	0.000	0.000	0.000	0.000
5	A	777	GLU	-1	-0.941	-0.975	7.771	19.602	19.602	0.000	0.000	0.000	0.000
6	A	778	GLU	-1	-0.882	-0.943	9.418	24.351	24.351	0.000	0.000	0.000	0.000
7	A	779	LEU	0	-0.003	0.004	6.903	-1.077	-1.077	0.000	0.000	0.000	0.000
8	A	780	GLY	0	0.010	-0.002	9.996	-1.098	-1.098	0.000	0.000	0.000	0.000
9	A	781	ALA	0	0.029	0.018	12.622	-0.843	-0.843	0.000	0.000	0.000	0.000
10	A	782	VAL	0	0.001	-0.005	7.592	-1.061	-1.061	0.000	0.000	0.000	0.000
11	A	783	VAL	0	0.043	0.021	10.876	-0.328	-0.328	0.000	0.000	0.000	0.000
12	A	784	ASP	-1	-0.934	-0.958	12.534	16.379	16.379	0.000	0.000	0.000	0.000
13	A	785	LYS	1	0.883	0.933	13.192	-18.224	-18.224	0.000	0.000	0.000	0.000
14	A	786	GLU	-1	-0.886	-0.952	11.176	23.231	23.231	0.000	0.000	0.000	0.000
15	A	787	MET	0	-0.021	0.006	13.773	-0.677	-0.677	0.000	0.000	0.000	0.000
16	A	788	ALA	0	-0.037	-0.016	16.931	-1.136	-1.136	0.000	0.000	0.000	0.000
17	A	789	ALA	0	-0.016	-0.011	15.704	-0.879	-0.879	0.000	0.000	0.000	0.000
18	A	790	THR	0	-0.014	-0.032	16.193	-0.671	-0.671	0.000	0.000	0.000	0.000
19	A	791	SER	0	0.002	-0.003	18.483	-0.925	-0.925	0.000	0.000	0.000	0.000
20	A	792	ALA	0	-0.027	-0.010	21.013	-0.682	-0.682	0.000	0.000	0.000	0.000
21	A	793	ALA	0	0.022	0.011	19.777	-0.534	-0.534	0.000	0.000	0.000	0.000
22	A	794	ILE	0	0.000	0.003	21.867	-0.472	-0.472	0.000	0.000	0.000	0.000
23	A	795	GLU	-1	-0.886	-0.956	24.241	10.373	10.373	0.000	0.000	0.000	0.000
24	A	796	ASP	-1	-0.985	-0.990	24.630	11.243	11.243	0.000	0.000	0.000	0.000
25	A	797	ALA	0	0.022	0.006	25.335	-0.364	-0.364	0.000	0.000	0.000	0.000
26	A	798	VAL	0	-0.055	-0.025	27.150	-0.409	-0.409	0.000	0.000	0.000	0.000
27	A	799	ARG	1	0.976	0.981	28.782	-10.724	-10.724	0.000	0.000	0.000	0.000
28	A	800	ARG	1	0.867	0.951	29.204	-9.952	-9.952	0.000	0.000	0.000	0.000
29	A	801	ILE	0	0.006	-0.011	29.281	-0.249	-0.249	0.000	0.000	0.000	0.000
30	A	802	GLU	-1	-0.913	-0.981	32.713	8.629	8.629	0.000	0.000	0.000	0.000
31	A	803	ASP	-1	-0.953	-0.976	34.417	8.324	8.324	0.000	0.000	0.000	0.000
32	A	804	MET	0	-0.055	-0.014	31.137	-0.275	-0.275	0.000	0.000	0.000	0.000
33	A	805	MET	0	-0.029	0.013	36.482	-0.233	-0.233	0.000	0.000	0.000	0.000
34	A	806	ASN	0	-0.027	-0.008	39.484	-0.405	-0.405	0.000	0.000	0.000	0.000
35	A	807	GLN	0	0.024	-0.001	35.506	-0.054	-0.054	0.000	0.000	0.000	0.000
36	A	808	ALA	0	0.092	0.056	40.014	-0.139	-0.139	0.000	0.000	0.000	0.000
37	A	809	ARG	1	0.873	0.939	41.424	-6.745	-6.745	0.000	0.000	0.000	0.000
38	A	810	HIS	0	-0.033	-0.020	42.928	-0.260	-0.260	0.000	0.000	0.000	0.000
39	A	811	ALA	0	-0.013	0.014	41.284	-0.057	-0.057	0.000	0.000	0.000	0.000
40	A	812	SER	0	-0.103	-0.053	43.377	-0.055	-0.055	0.000	0.000	0.000	0.000
41	A	813	SER	0	0.042	-0.003	45.587	-0.048	-0.048	0.000	0.000	0.000	0.000
42	A	814	GLY	0	0.003	0.000	48.504	0.012	0.012	0.000	0.000	0.000	0.000
43	A	815	VAL	0	0.054	0.019	48.103	0.069	0.069	0.000	0.000	0.000	0.000
44	A	816	LYS	1	1.028	1.022	42.075	-7.295	-7.295	0.000	0.000	0.000	0.000
45	A	817	LEU	0	-0.034	0.011	43.711	0.124	0.124	0.000	0.000	0.000	0.000
46	A	818	GLU	-1	-0.921	-0.963	44.092	6.865	6.865	0.000	0.000	0.000	0.000
47	A	819	VAL	0	0.010	-0.004	42.541	0.118	0.118	0.000	0.000	0.000	0.000
48	A	820	ASN	0	0.034	0.022	40.178	0.253	0.253	0.000	0.000	0.000	0.000
49	A	821	GLU	-1	-0.833	-0.921	39.507	7.841	7.841	0.000	0.000	0.000	0.000
50	A	822	ARG	1	0.936	0.982	40.326	-6.770	-6.770	0.000	0.000	0.000	0.000
51	A	823	ILE	0	0.011	0.023	35.920	0.183	0.183	0.000	0.000	0.000	0.000
52	A	824	LEU	0	0.038	0.029	35.040	0.312	0.312	0.000	0.000	0.000	0.000
53	A	825	ASN	0	-0.007	-0.030	35.464	0.279	0.279	0.000	0.000	0.000	0.000
54	A	826	SER	0	-0.032	-0.010	36.306	0.166	0.166	0.000	0.000	0.000	0.000
55	A	827	CYS	0	-0.013	-0.024	31.765	0.316	0.316	0.000	0.000	0.000	0.000
56	A	828	THR	0	0.006	0.011	31.392	0.429	0.429	0.000	0.000	0.000	0.000
57	A	829	ASP	-1	-0.914	-0.959	32.460	8.799	8.799	0.000	0.000	0.000	0.000
58	A	830	LEU	0	-0.064	-0.029	28.358	0.172	0.172	0.000	0.000	0.000	0.000
59	A	831	MET	0	0.014	0.013	24.648	0.428	0.428	0.000	0.000	0.000	0.000
60	A	832	LYS	1	0.934	0.969	28.130	-8.697	-8.697	0.000	0.000	0.000	0.000
61	A	833	ALA	0	-0.027	-0.008	30.021	0.097	0.097	0.000	0.000	0.000	0.000
62	A	834	ILE	0	0.018	-0.006	23.858	0.261	0.261	0.000	0.000	0.000	0.000
63	A	835	ARG	1	0.908	0.973	25.144	-9.826	-9.826	0.000	0.000	0.000	0.000
64	A	836	LEU	0	-0.034	-0.026	26.011	0.247	0.247	0.000	0.000	0.000	0.000
65	A	837	LEU	0	0.026	0.023	22.930	0.143	0.143	0.000	0.000	0.000	0.000
66	A	838	VAL	0	0.053	0.026	20.224	0.367	0.367	0.000	0.000	0.000	0.000
67	A	839	THR	0	0.022	0.024	22.375	0.421	0.421	0.000	0.000	0.000	0.000
68	A	840	THR	0	-0.047	-0.040	24.754	-0.104	-0.104	0.000	0.000	0.000	0.000
69	A	841	SER	0	-0.043	-0.016	20.409	0.321	0.321	0.000	0.000	0.000	0.000
70	A	842	THR	0	0.015	-0.005	20.123	0.584	0.584	0.000	0.000	0.000	0.000
71	A	843	SER	0	-0.049	-0.026	21.449	-0.017	-0.017	0.000	0.000	0.000	0.000
72	A	844	LEU	0	-0.019	-0.013	23.122	-0.116	-0.116	0.000	0.000	0.000	0.000
73	A	845	GLN	0	0.014	-0.011	17.388	0.570	0.570	0.000	0.000	0.000	0.000
74	A	846	LYS	1	0.996	0.985	20.796	-13.948	-13.948	0.000	0.000	0.000	0.000
75	A	847	GLU	-1	-0.925	-0.948	22.466	11.889	11.889	0.000	0.000	0.000	0.000
76	A	848	ILE	0	0.014	0.012	20.802	-0.074	-0.074	0.000	0.000	0.000	0.000
77	A	849	VAL	0	-0.037	-0.019	18.669	0.103	0.103	0.000	0.000	0.000	0.000
78	A	850	GLU	-1	-0.926	-0.968	21.706	12.575	12.575	0.000	0.000	0.000	0.000
79	A	851	SER	0	-0.053	-0.015	25.147	-0.378	-0.378	0.000	0.000	0.000	0.000
80	A	852	GLY	0	-0.015	-0.004	23.101	-0.289	-0.289	0.000	0.000	0.000	0.000
81	A	853	ARG	1	0.778	0.877	21.639	-12.853	-12.853	0.000	0.000	0.000	0.000
82	A	854	GLY	0	0.012	0.013	22.701	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	855	ALA	0	-0.041	-0.028	25.867	-0.168	-0.168	0.000	0.000	0.000	0.000
84	A	856	ALA	0	0.005	0.025	20.506	0.006	0.006	0.000	0.000	0.000	0.000
85	A	857	THR	0	0.007	0.010	19.607	-0.068	-0.068	0.000	0.000	0.000	0.000
86	A	858	GLN	0	0.034	-0.007	18.964	0.371	0.371	0.000	0.000	0.000	0.000
87	A	859	GLN	0	-0.041	-0.016	14.350	-0.261	-0.261	0.000	0.000	0.000	0.000
88	A	860	GLU	-1	-0.787	-0.891	14.846	16.833	16.833	0.000	0.000	0.000	0.000
89	A	861	PHE	0	-0.009	0.008	15.951	0.825	0.825	0.000	0.000	0.000	0.000
90	A	862	TYR	0	0.008	-0.004	13.211	0.499	0.499	0.000	0.000	0.000	0.000
91	A	863	ALA	0	0.005	0.012	11.223	1.916	1.916	0.000	0.000	0.000	0.000
92	A	864	LYS	1	0.968	0.975	11.634	-14.990	-14.990	0.000	0.000	0.000	0.000
93	A	865	ASN	0	-0.108	-0.046	13.985	-0.734	-0.734	0.000	0.000	0.000	0.000
94	A	866	SER	0	0.092	0.040	8.239	-1.046	-1.046	0.000	0.000	0.000	0.000
95	A	867	ARG	1	1.012	1.014	9.580	-22.293	-22.293	0.000	0.000	0.000	0.000
96	A	868	TRP	0	-0.036	-0.026	10.792	0.491	0.491	0.000	0.000	0.000	0.000
97	A	869	THR	0	0.038	0.003	10.602	-1.253	-1.253	0.000	0.000	0.000	0.000
98	A	870	GLU	-1	-0.910	-0.950	5.013	55.605	55.700	-0.001	-0.001	-0.092	0.000
99	A	871	GLY	0	-0.037	-0.012	8.940	-0.335	-0.335	0.000	0.000	0.000	0.000
100	A	872	LEU	0	-0.038	-0.019	11.672	-1.334	-1.334	0.000	0.000	0.000	0.000
101	A	873	ILE	0	0.023	0.015	7.754	-1.303	-1.303	0.000	0.000	0.000	0.000
102	A	874	SER	0	-0.016	-0.004	9.197	-1.495	-1.495	0.000	0.000	0.000	0.000
103	A	875	ALA	0	0.009	0.001	10.544	-1.646	-1.646	0.000	0.000	0.000	0.000
104	A	876	SER	0	0.009	0.017	13.613	-1.823	-1.823	0.000	0.000	0.000	0.000
105	A	877	LYS	1	0.943	0.987	10.720	-23.777	-23.777	0.000	0.000	0.000	0.000
106	A	878	ALA	0	-0.017	-0.010	13.304	-1.148	-1.148	0.000	0.000	0.000	0.000
107	A	879	VAL	0	0.003	0.018	15.504	-1.152	-1.152	0.000	0.000	0.000	0.000
108	A	880	GLY	0	0.012	0.011	17.093	-0.929	-0.929	0.000	0.000	0.000	0.000
109	A	881	TRP	0	-0.006	-0.017	11.317	-0.263	-0.263	0.000	0.000	0.000	0.000
110	A	882	GLY	0	0.053	0.027	18.057	-0.717	-0.717	0.000	0.000	0.000	0.000
111	A	883	ALA	0	-0.005	-0.021	20.902	-0.793	-0.793	0.000	0.000	0.000	0.000
112	A	884	THR	0	-0.033	-0.016	20.669	-0.544	-0.544	0.000	0.000	0.000	0.000
113	A	885	GLN	0	-0.036	-0.019	20.761	-0.029	-0.029	0.000	0.000	0.000	0.000
114	A	886	LEU	0	0.007	0.004	23.622	-0.516	-0.516	0.000	0.000	0.000	0.000
115	A	887	VAL	0	0.005	0.004	26.090	-0.514	-0.514	0.000	0.000	0.000	0.000
116	A	888	GLU	-1	-0.875	-0.936	25.874	10.588	10.588	0.000	0.000	0.000	0.000
117	A	889	ALA	0	-0.006	0.000	27.787	-0.406	-0.406	0.000	0.000	0.000	0.000
118	A	890	ALA	0	-0.015	-0.013	29.731	-0.416	-0.416	0.000	0.000	0.000	0.000
119	A	891	ASP	-1	-0.817	-0.924	30.790	9.156	9.156	0.000	0.000	0.000	0.000
120	A	892	LYS	1	0.946	0.963	30.193	-10.184	-10.184	0.000	0.000	0.000	0.000
121	A	893	VAL	0	-0.049	-0.009	33.163	-0.278	-0.278	0.000	0.000	0.000	0.000
122	A	894	VAL	0	-0.051	-0.020	35.609	-0.310	-0.310	0.000	0.000	0.000	0.000
123	A	895	LEU	0	-0.068	-0.036	35.203	-0.305	-0.305	0.000	0.000	0.000	0.000
124	A	896	HIS	0	-0.095	-0.031	34.352	-0.226	-0.226	0.000	0.000	0.000	0.000
125	A	897	THR	0	-0.038	-0.026	36.574	-0.077	-0.077	0.000	0.000	0.000	0.000
126	A	898	GLY	0	-0.015	0.002	33.990	0.031	0.031	0.000	0.000	0.000	0.000
127	A	899	LYS	1	0.955	0.975	33.903	-9.057	-9.057	0.000	0.000	0.000	0.000
128	A	900	TYR	0	0.065	0.010	34.069	0.249	0.249	0.000	0.000	0.000	0.000
129	A	901	GLU	-1	-0.900	-0.971	34.152	8.806	8.806	0.000	0.000	0.000	0.000
130	A	902	GLU	-1	-0.915	-0.952	27.470	11.409	11.409	0.000	0.000	0.000	0.000
131	A	903	LEU	0	0.039	0.018	29.622	0.371	0.371	0.000	0.000	0.000	0.000
132	A	904	ILE	0	-0.035	-0.017	30.508	0.197	0.197	0.000	0.000	0.000	0.000
133	A	905	VAL	0	0.013	0.007	26.644	0.135	0.135	0.000	0.000	0.000	0.000
134	A	906	CYS	0	0.024	0.024	25.780	0.539	0.539	0.000	0.000	0.000	0.000
135	A	907	SER	0	-0.032	-0.019	26.019	0.300	0.300	0.000	0.000	0.000	0.000
136	A	908	HIS	0	-0.030	-0.024	27.580	0.291	0.291	0.000	0.000	0.000	0.000
137	A	909	GLU	-1	-0.913	-0.966	22.354	14.167	14.167	0.000	0.000	0.000	0.000
138	A	910	ILE	0	-0.013	0.019	22.463	0.686	0.686	0.000	0.000	0.000	0.000
139	A	911	ALA	0	0.044	0.023	23.193	0.355	0.355	0.000	0.000	0.000	0.000
140	A	912	ALA	0	-0.016	0.001	22.628	0.209	0.209	0.000	0.000	0.000	0.000
141	A	913	SER	0	-0.042	-0.028	18.590	0.624	0.624	0.000	0.000	0.000	0.000
142	A	914	THR	0	0.004	-0.007	19.526	0.380	0.380	0.000	0.000	0.000	0.000
143	A	915	ALA	0	0.013	0.005	21.871	0.153	0.153	0.000	0.000	0.000	0.000
144	A	916	GLN	0	-0.028	-0.017	16.559	0.868	0.868	0.000	0.000	0.000	0.000
145	A	917	LEU	0	0.070	0.036	16.755	0.638	0.638	0.000	0.000	0.000	0.000
146	A	918	VAL	0	-0.020	-0.007	18.716	0.054	0.054	0.000	0.000	0.000	0.000
147	A	919	ALA	0	-0.053	-0.033	19.756	-0.160	-0.160	0.000	0.000	0.000	0.000
148	A	920	ALA	0	0.030	0.017	15.376	0.003	0.003	0.000	0.000	0.000	0.000
149	A	921	SER	0	-0.014	-0.031	17.309	0.379	0.379	0.000	0.000	0.000	0.000
150	A	922	LYS	1	0.944	0.963	19.509	-13.184	-13.184	0.000	0.000	0.000	0.000
151	A	923	VAL	0	-0.055	-0.005	17.312	-0.470	-0.470	0.000	0.000	0.000	0.000
152	A	924	LYS	1	0.863	0.933	16.510	-19.112	-19.112	0.000	0.000	0.000	0.000
153	A	925	ALA	0	0.012	0.022	20.680	-0.436	-0.436	0.000	0.000	0.000	0.000
154	A	926	ASN	0	0.027	0.008	23.896	-0.524	-0.524	0.000	0.000	0.000	0.000
155	A	927	LYS	1	0.940	0.975	27.514	-9.368	-9.368	0.000	0.000	0.000	0.000
156	A	928	HIS	0	-0.001	-0.017	28.167	-0.283	-0.283	0.000	0.000	0.000	0.000
157	A	929	SER	0	-0.039	-0.053	29.484	0.126	0.126	0.000	0.000	0.000	0.000
158	A	930	PRO	0	0.038	-0.001	26.582	0.188	0.188	0.000	0.000	0.000	0.000
159	A	931	HIS	0	0.079	0.085	29.172	0.259	0.259	0.000	0.000	0.000	0.000
160	A	932	LEU	0	0.033	0.040	25.451	0.198	0.198	0.000	0.000	0.000	0.000
161	A	933	SER	0	-0.002	-0.024	28.258	0.105	0.105	0.000	0.000	0.000	0.000
162	A	934	ARG	1	0.970	1.001	30.357	-9.976	-9.976	0.000	0.000	0.000	0.000
163	A	935	LEU	0	0.047	0.027	22.994	-0.040	-0.040	0.000	0.000	0.000	0.000
164	A	936	GLN	0	-0.019	-0.027	27.644	-0.179	-0.179	0.000	0.000	0.000	0.000
165	A	937	GLU	-1	-0.950	-0.973	28.899	9.324	9.324	0.000	0.000	0.000	0.000
166	A	938	CYS	0	-0.039	-0.017	28.134	-0.259	-0.259	0.000	0.000	0.000	0.000
167	A	939	SER	0	0.050	0.023	26.144	0.048	0.048	0.000	0.000	0.000	0.000
168	A	940	ARG	1	0.929	0.974	28.129	-9.896	-9.896	0.000	0.000	0.000	0.000
169	A	941	THR	0	0.008	0.003	31.603	-0.223	-0.223	0.000	0.000	0.000	0.000
170	A	942	VAL	0	0.038	0.020	26.490	-0.220	-0.220	0.000	0.000	0.000	0.000
171	A	943	ASN	0	0.003	-0.008	28.305	0.129	0.129	0.000	0.000	0.000	0.000
172	A	944	GLU	-1	-0.971	-0.983	30.684	8.759	8.759	0.000	0.000	0.000	0.000
173	A	945	ARG	1	0.903	0.951	31.825	-9.243	-9.243	0.000	0.000	0.000	0.000
174	A	946	ALA	0	0.060	0.040	29.525	-0.124	-0.124	0.000	0.000	0.000	0.000
175	A	947	ALA	0	-0.004	-0.004	31.602	-0.147	-0.147	0.000	0.000	0.000	0.000
176	A	948	ASN	0	-0.052	-0.024	34.581	-0.160	-0.160	0.000	0.000	0.000	0.000
177	A	949	VAL	0	0.092	0.055	32.222	-0.227	-0.227	0.000	0.000	0.000	0.000
178	A	950	VAL	0	-0.021	-0.009	33.198	-0.213	-0.213	0.000	0.000	0.000	0.000
179	A	951	ALA	0	-0.050	-0.035	35.692	-0.204	-0.204	0.000	0.000	0.000	0.000
180	A	952	SER	0	-0.018	-0.008	38.157	-0.300	-0.300	0.000	0.000	0.000	0.000
181	A	953	THR	0	0.027	0.005	36.223	-0.118	-0.118	0.000	0.000	0.000	0.000
182	A	954	LYS	1	0.895	0.951	37.609	-8.528	-8.528	0.000	0.000	0.000	0.000
183	A	955	SER	0	-0.001	0.018	40.873	-0.178	-0.178	0.000	0.000	0.000	0.000
184	A	956	GLY	0	0.027	-0.005	42.404	-0.168	-0.168	0.000	0.000	0.000	0.000
185	A	957	GLN	0	0.035	0.007	39.618	-0.140	-0.140	0.000	0.000	0.000	0.000
186	A	958	GLU	-1	-0.916	-0.963	43.228	6.885	6.885	0.000	0.000	0.000	0.000
187	A	959	GLN	0	-0.038	-0.010	46.116	-0.255	-0.255	0.000	0.000	0.000	0.000
188	A	960	ILE	0	-0.102	-0.059	43.362	-0.159	-0.159	0.000	0.000	0.000	0.000
189	A	961	GLU	-1	-0.954	-0.983	44.624	7.039	7.039	0.000	0.000	0.000	0.000
190	A	962	ASP	-1	-0.889	-0.931	48.628	6.254	6.254	0.000	0.000	0.000	0.000
191	A	963	ARG	1	0.814	0.908	51.237	-6.235	-6.235	0.000	0.000	0.000	0.000
192	A	964	ASP	-1	-0.986	-1.008	51.573	5.996	5.996	0.000	0.000	0.000	0.000
193	A	965	THR	0	0.006	0.022	52.525	-0.130	-0.130	0.000	0.000	0.000	0.000
194	A	966	MET	0	-0.062	-0.013	55.129	-0.151	-0.151	0.000	0.000	0.000	0.000

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