FMO DATABASE

FMODB ID: 9G6G2

Calculation Name: 4P1N-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4P1N

Chain ID: B

ChEMBL ID:

UniProt ID: W0TA43

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	213
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2510258.459634
FMO2-HF: Nuclear repulsion	2422451.589454
FMO2-HF: Total energy	-87806.87018
FMO2-MP2: Total energy	-88058.057731

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(B:568:ASP)

Summations of interaction energy for fragment #1(B:568: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.
-70.088	-76.037	43.427	-19.924	-17.552	0.166

Interaction energy analysis for fragmet #1(B:568:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.788 / q_NPA : -0.865

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	B	570	ASN	0	0.003	-0.019	2.407	-8.139	-4.461	2.103	-2.671	-3.111	0.001
4	B	571	ILE	0	0.058	0.036	3.660	-7.419	-6.486	0.017	-0.328	-0.621	0.002
5	B	572	THR	0	0.019	0.003	5.435	-4.101	-4.101	0.000	0.000	0.000	0.000
6	B	573	PRO	0	0.022	0.013	6.954	-2.851	-2.851	0.000	0.000	0.000	0.000
7	B	574	PHE	0	0.008	0.011	8.263	-2.180	-2.180	0.000	0.000	0.000	0.000
8	B	575	VAL	0	0.034	0.024	9.195	-2.242	-2.242	0.000	0.000	0.000	0.000
9	B	576	GLU	-1	-0.829	-0.904	11.357	19.850	19.850	0.000	0.000	0.000	0.000
10	B	577	SER	0	-0.034	-0.002	13.196	-1.629	-1.629	0.000	0.000	0.000	0.000
11	B	578	LEU	0	0.036	0.016	12.882	-1.219	-1.219	0.000	0.000	0.000	0.000
12	B	579	SER	0	-0.008	-0.021	14.847	-1.081	-1.081	0.000	0.000	0.000	0.000
13	B	580	ALA	0	-0.021	-0.004	17.343	-0.975	-0.975	0.000	0.000	0.000	0.000
14	B	581	LYS	1	0.885	0.946	17.444	-16.417	-16.417	0.000	0.000	0.000	0.000
15	B	582	ALA	0	0.002	0.008	19.797	-0.692	-0.692	0.000	0.000	0.000	0.000
16	B	583	PHE	0	-0.020	-0.004	21.245	-0.685	-0.685	0.000	0.000	0.000	0.000
17	B	584	VAL	0	-0.003	0.002	23.199	-0.646	-0.646	0.000	0.000	0.000	0.000
18	B	585	MET	0	0.003	0.014	24.727	-0.720	-0.720	0.000	0.000	0.000	0.000
19	B	586	TYR	0	-0.019	-0.035	25.304	-0.368	-0.368	0.000	0.000	0.000	0.000
20	B	587	SER	0	-0.015	-0.023	26.955	-0.473	-0.473	0.000	0.000	0.000	0.000
21	B	588	PHE	0	-0.065	-0.030	29.158	-0.512	-0.512	0.000	0.000	0.000	0.000
22	B	589	ALA	0	0.058	0.011	30.034	-0.375	-0.375	0.000	0.000	0.000	0.000
23	B	590	GLU	-1	-0.758	-0.834	30.152	9.592	9.592	0.000	0.000	0.000	0.000
24	B	591	MET	0	-0.054	-0.001	32.804	-0.395	-0.395	0.000	0.000	0.000	0.000
25	B	592	LYS	1	0.856	0.914	34.912	-8.434	-8.434	0.000	0.000	0.000	0.000
26	B	593	PHE	0	0.041	0.017	34.728	-0.266	-0.266	0.000	0.000	0.000	0.000
27	B	594	SER	0	-0.003	-0.025	36.148	-0.230	-0.230	0.000	0.000	0.000	0.000
28	B	595	GLN	0	-0.131	-0.062	38.480	-0.331	-0.331	0.000	0.000	0.000	0.000
29	B	596	ILE	0	-0.047	-0.017	38.708	-0.213	-0.213	0.000	0.000	0.000	0.000
30	B	597	LEU	0	-0.064	-0.013	38.016	-0.194	-0.194	0.000	0.000	0.000	0.000
31	B	654	ILE	0	-0.033	-0.028	46.236	-0.016	-0.016	0.000	0.000	0.000	0.000
32	B	655	PRO	0	0.033	0.017	49.628	-0.025	-0.025	0.000	0.000	0.000	0.000
33	B	656	ALA	0	0.099	0.046	49.224	0.144	0.144	0.000	0.000	0.000	0.000
34	B	657	PRO	0	0.027	0.008	48.423	0.133	0.133	0.000	0.000	0.000	0.000
35	B	658	GLU	-1	-0.950	-0.971	46.195	6.763	6.763	0.000	0.000	0.000	0.000
36	B	659	LEU	0	0.016	0.006	43.877	0.229	0.229	0.000	0.000	0.000	0.000
37	B	660	LYS	1	0.870	0.923	43.385	-6.665	-6.665	0.000	0.000	0.000	0.000
38	B	661	LYS	1	0.892	0.943	41.775	-7.225	-7.225	0.000	0.000	0.000	0.000
39	B	662	LEU	0	0.006	-0.001	40.303	0.257	0.257	0.000	0.000	0.000	0.000
40	B	663	CYS	0	-0.046	-0.028	38.765	0.258	0.258	0.000	0.000	0.000	0.000
41	B	664	MET	0	0.045	0.017	37.719	0.315	0.315	0.000	0.000	0.000	0.000
42	B	665	GLU	-1	-0.806	-0.869	36.453	8.135	8.135	0.000	0.000	0.000	0.000
43	B	666	SER	0	-0.002	-0.004	34.506	0.297	0.297	0.000	0.000	0.000	0.000
44	B	667	LEU	0	-0.003	0.005	32.859	0.368	0.368	0.000	0.000	0.000	0.000
45	B	668	LEU	0	0.052	0.021	32.024	0.379	0.379	0.000	0.000	0.000	0.000
46	B	669	LEU	0	-0.018	-0.001	30.062	0.403	0.403	0.000	0.000	0.000	0.000
47	B	670	TYR	0	-0.029	-0.051	28.463	0.420	0.420	0.000	0.000	0.000	0.000
48	B	671	LEU	0	-0.021	-0.011	27.418	0.486	0.486	0.000	0.000	0.000	0.000
49	B	672	LYS	1	0.824	0.912	25.184	-11.222	-11.222	0.000	0.000	0.000	0.000
50	B	673	SER	0	-0.044	-0.052	24.090	0.668	0.668	0.000	0.000	0.000	0.000
51	B	674	LEU	0	-0.005	-0.008	22.599	0.791	0.791	0.000	0.000	0.000	0.000
52	B	675	THR	0	-0.017	-0.012	21.981	0.776	0.776	0.000	0.000	0.000	0.000
53	B	676	ILE	0	-0.019	-0.013	18.777	0.883	0.883	0.000	0.000	0.000	0.000
54	B	677	LEU	0	-0.026	-0.011	17.939	1.194	1.194	0.000	0.000	0.000	0.000
55	B	678	ALA	0	0.001	-0.008	17.371	1.120	1.120	0.000	0.000	0.000	0.000
56	B	679	SER	0	-0.021	-0.007	16.537	1.394	1.394	0.000	0.000	0.000	0.000
57	B	680	SER	0	0.039	0.016	13.470	2.044	2.044	0.000	0.000	0.000	0.000
58	B	681	MET	0	0.000	0.012	12.461	2.309	2.309	0.000	0.000	0.000	0.000
59	B	682	LYS	1	0.967	0.987	13.031	-14.377	-14.377	0.000	0.000	0.000	0.000
60	B	683	LEU	0	0.016	0.030	8.882	1.407	1.407	0.000	0.000	0.000	0.000
61	B	684	THR	0	-0.005	-0.027	8.375	3.839	3.839	0.000	0.000	0.000	0.000
62	B	685	SER	0	-0.041	-0.019	8.875	2.352	2.352	0.000	0.000	0.000	0.000
63	B	686	LYS	1	0.874	0.940	10.159	-24.674	-24.674	0.000	0.000	0.000	0.000
64	B	687	TRP	0	-0.044	-0.032	1.882	-24.037	-23.731	9.769	-5.163	-4.912	0.037
65	B	688	TRP	0	-0.018	-0.018	5.735	5.767	5.767	0.000	0.000	0.000	0.000
66	B	689	TYR	0	-0.036	-0.032	7.537	0.378	0.378	0.000	0.000	0.000	0.000
67	B	690	GLU	-1	-0.890	-0.941	8.033	26.349	26.349	0.000	0.000	0.000	0.000
68	B	691	ASN	0	-0.087	-0.057	1.734	-27.260	-33.280	16.670	-5.960	-4.690	0.061
69	B	692	GLU	-1	-0.824	-0.882	4.744	38.978	39.010	-0.001	-0.006	-0.025	0.000
70	B	693	SER	0	-0.021	-0.026	5.790	4.763	4.763	0.000	0.000	0.000	0.000
71	B	694	LYS	1	0.821	0.907	6.217	-39.872	-39.872	0.000	0.000	0.000	0.000
72	B	695	ASN	0	-0.024	-0.029	1.738	-35.309	-40.186	14.870	-5.795	-4.197	0.065
73	B	696	CYS	0	-0.034	-0.004	5.168	1.531	1.530	-0.001	-0.001	0.004	0.000
74	B	697	THR	0	-0.026	-0.007	7.248	-4.185	-4.185	0.000	0.000	0.000	0.000
75	B	698	LEU	0	0.063	0.021	9.156	-1.286	-1.286	0.000	0.000	0.000	0.000
76	B	699	LYS	1	0.828	0.892	11.686	-22.024	-22.024	0.000	0.000	0.000	0.000
77	B	700	LEU	0	0.066	0.031	6.826	-1.662	-1.662	0.000	0.000	0.000	0.000
78	B	701	ASN	0	0.024	0.013	10.881	-2.596	-2.596	0.000	0.000	0.000	0.000
79	B	702	ILE	0	0.018	0.011	13.423	-1.221	-1.221	0.000	0.000	0.000	0.000
80	B	703	LEU	0	-0.006	-0.004	12.129	-0.995	-0.995	0.000	0.000	0.000	0.000
81	B	704	VAL	0	0.044	0.021	11.678	-1.051	-1.051	0.000	0.000	0.000	0.000
82	B	705	GLN	0	-0.033	-0.009	14.775	-2.016	-2.016	0.000	0.000	0.000	0.000
83	B	706	TRP	0	0.025	0.013	18.020	-0.772	-0.772	0.000	0.000	0.000	0.000
84	B	707	ILE	0	0.002	-0.003	14.488	-0.790	-0.790	0.000	0.000	0.000	0.000
85	B	708	ARG	1	0.864	0.905	18.364	-16.024	-16.024	0.000	0.000	0.000	0.000
86	B	709	ASP	-1	-0.886	-0.924	19.999	13.335	13.335	0.000	0.000	0.000	0.000
87	B	710	ARG	1	0.854	0.917	21.848	-13.411	-13.411	0.000	0.000	0.000	0.000
88	B	711	PHE	0	-0.024	0.003	21.188	-0.516	-0.516	0.000	0.000	0.000	0.000
89	B	712	ASN	0	0.033	-0.003	23.254	-0.368	-0.368	0.000	0.000	0.000	0.000
90	B	713	GLU	-1	-0.704	-0.791	26.013	10.790	10.790	0.000	0.000	0.000	0.000
91	B	714	CYS	0	-0.060	-0.043	25.807	-0.421	-0.421	0.000	0.000	0.000	0.000
92	B	715	LEU	0	-0.004	0.000	26.423	-0.385	-0.385	0.000	0.000	0.000	0.000
93	B	716	ASP	-1	-0.905	-0.940	28.785	9.958	9.958	0.000	0.000	0.000	0.000
94	B	717	LYS	1	0.760	0.846	30.817	-10.422	-10.422	0.000	0.000	0.000	0.000
95	B	718	ALA	0	0.009	0.002	30.928	-0.350	-0.350	0.000	0.000	0.000	0.000
96	B	719	GLU	-1	-0.815	-0.875	32.296	9.200	9.200	0.000	0.000	0.000	0.000
97	B	720	PHE	0	-0.033	-0.010	34.658	-0.388	-0.388	0.000	0.000	0.000	0.000
98	B	721	LEU	0	-0.018	-0.019	34.625	-0.296	-0.296	0.000	0.000	0.000	0.000
99	B	722	ARG	1	0.836	0.889	32.543	-9.539	-9.539	0.000	0.000	0.000	0.000
100	B	723	LEU	0	-0.021	0.004	37.965	-0.222	-0.222	0.000	0.000	0.000	0.000
101	B	724	LYS	1	0.949	0.971	40.510	-7.613	-7.613	0.000	0.000	0.000	0.000
102	B	725	LEU	0	0.017	-0.010	39.203	-0.201	-0.201	0.000	0.000	0.000	0.000
103	B	726	HIS	0	-0.004	0.001	40.552	-0.280	-0.280	0.000	0.000	0.000	0.000
104	B	727	THR	0	-0.022	-0.004	44.128	-0.187	-0.187	0.000	0.000	0.000	0.000
105	B	728	LEU	0	-0.008	-0.003	44.441	-0.152	-0.152	0.000	0.000	0.000	0.000
106	B	729	ASN	0	0.024	0.005	43.811	-0.190	-0.190	0.000	0.000	0.000	0.000
107	B	730	GLN	0	-0.056	-0.013	47.778	-0.060	-0.060	0.000	0.000	0.000	0.000
108	B	731	SER	0	-0.089	-0.050	50.167	-0.152	-0.152	0.000	0.000	0.000	0.000
109	B	732	GLU	-1	-0.978	-0.991	50.309	6.049	6.049	0.000	0.000	0.000	0.000
110	B	733	ASP	-1	-0.942	-1.044	52.192	5.915	5.915	0.000	0.000	0.000	0.000
111	B	734	PRO	0	0.080	0.143	53.394	0.043	0.043	0.000	0.000	0.000	0.000
112	B	735	GLN	0	-0.126	-0.094	54.633	-0.086	-0.086	0.000	0.000	0.000	0.000
113	B	736	VAL	0	-0.035	-0.008	52.227	0.069	0.069	0.000	0.000	0.000	0.000
114	B	737	LEU	0	-0.012	-0.016	46.544	0.114	0.114	0.000	0.000	0.000	0.000
115	B	738	ASP	-1	-0.971	-0.985	48.133	6.469	6.469	0.000	0.000	0.000	0.000
116	B	739	ASP	-1	-0.886	-0.949	48.949	6.012	6.012	0.000	0.000	0.000	0.000
117	B	740	GLU	-1	-0.885	-0.912	46.169	6.881	6.881	0.000	0.000	0.000	0.000
118	B	741	PRO	0	-0.034	-0.012	44.895	0.080	0.080	0.000	0.000	0.000	0.000
119	B	742	THR	0	0.020	0.004	39.883	0.077	0.077	0.000	0.000	0.000	0.000
120	B	743	ILE	0	-0.046	-0.021	37.554	0.059	0.059	0.000	0.000	0.000	0.000
121	B	744	PHE	0	0.042	0.030	35.624	0.106	0.106	0.000	0.000	0.000	0.000
122	B	745	VAL	0	0.024	0.003	30.488	-0.055	-0.055	0.000	0.000	0.000	0.000
123	B	746	GLU	-1	-0.767	-0.899	30.922	9.644	9.644	0.000	0.000	0.000	0.000
124	B	747	LYS	1	0.833	0.902	32.256	-7.828	-7.828	0.000	0.000	0.000	0.000
125	B	748	LEU	0	0.011	0.007	33.891	-0.062	-0.062	0.000	0.000	0.000	0.000
126	B	749	ILE	0	-0.002	-0.002	27.925	0.006	0.006	0.000	0.000	0.000	0.000
127	B	750	TYR	0	0.024	0.013	31.482	0.072	0.072	0.000	0.000	0.000	0.000
128	B	751	ASP	-1	-0.781	-0.884	32.943	8.028	8.028	0.000	0.000	0.000	0.000
129	B	752	ARG	1	0.938	0.989	32.651	-9.000	-9.000	0.000	0.000	0.000	0.000
130	B	753	ALA	0	0.028	0.002	30.150	-0.014	-0.014	0.000	0.000	0.000	0.000
131	B	754	LEU	0	0.030	0.027	31.825	0.017	0.017	0.000	0.000	0.000	0.000
132	B	755	ASP	-1	-0.851	-0.903	34.724	7.766	7.766	0.000	0.000	0.000	0.000
133	B	756	ILE	0	-0.072	-0.025	31.261	-0.157	-0.157	0.000	0.000	0.000	0.000
134	B	757	SER	0	0.039	-0.009	31.672	0.009	0.009	0.000	0.000	0.000	0.000
135	B	758	ARG	1	0.787	0.891	34.094	-7.815	-7.815	0.000	0.000	0.000	0.000
136	B	759	ASN	0	0.003	-0.018	37.357	-0.274	-0.274	0.000	0.000	0.000	0.000
137	B	760	ALA	0	0.015	0.019	34.060	-0.115	-0.115	0.000	0.000	0.000	0.000
138	B	761	ALA	0	0.054	0.034	36.021	-0.066	-0.066	0.000	0.000	0.000	0.000
139	B	762	ARG	1	0.789	0.865	37.846	-6.924	-6.924	0.000	0.000	0.000	0.000
140	B	763	LEU	0	0.037	0.011	36.735	-0.119	-0.119	0.000	0.000	0.000	0.000
141	B	764	GLU	-1	-0.753	-0.838	35.420	8.408	8.408	0.000	0.000	0.000	0.000
142	B	765	MET	0	-0.088	-0.045	38.646	-0.071	-0.071	0.000	0.000	0.000	0.000
143	B	766	GLU	-1	-0.828	-0.875	42.097	6.689	6.689	0.000	0.000	0.000	0.000
144	B	767	GLY	0	-0.037	-0.006	41.766	-0.081	-0.081	0.000	0.000	0.000	0.000
145	B	768	GLY	0	0.001	0.010	39.884	0.032	0.032	0.000	0.000	0.000	0.000
146	B	769	ASN	0	0.022	0.009	34.793	0.298	0.298	0.000	0.000	0.000	0.000
147	B	770	TYR	0	0.097	0.022	33.502	0.140	0.140	0.000	0.000	0.000	0.000
148	B	771	ASN	0	0.042	0.023	30.078	-0.067	-0.067	0.000	0.000	0.000	0.000
149	B	772	THR	0	-0.011	-0.015	30.685	0.250	0.250	0.000	0.000	0.000	0.000
150	B	773	CYS	0	-0.041	-0.012	32.242	0.088	0.088	0.000	0.000	0.000	0.000
151	B	774	GLU	-1	-0.805	-0.886	25.710	11.344	11.344	0.000	0.000	0.000	0.000
152	B	775	LEU	0	0.021	0.011	26.946	0.301	0.301	0.000	0.000	0.000	0.000
153	B	776	ALA	0	0.005	0.025	28.026	0.232	0.232	0.000	0.000	0.000	0.000
154	B	777	TYR	0	-0.001	-0.036	28.995	0.049	0.049	0.000	0.000	0.000	0.000
155	B	778	ALA	0	0.029	0.013	24.018	0.166	0.166	0.000	0.000	0.000	0.000
156	B	779	THR	0	-0.037	-0.029	24.884	0.429	0.429	0.000	0.000	0.000	0.000
157	B	780	SER	0	-0.014	-0.031	26.614	0.132	0.132	0.000	0.000	0.000	0.000
158	B	781	LEU	0	-0.027	-0.007	24.182	-0.036	-0.036	0.000	0.000	0.000	0.000
159	B	782	TRP	0	0.028	0.008	17.460	0.490	0.490	0.000	0.000	0.000	0.000
160	B	783	MET	0	-0.058	-0.023	23.253	0.100	0.100	0.000	0.000	0.000	0.000
161	B	784	LEU	0	0.014	-0.005	26.081	-0.018	-0.018	0.000	0.000	0.000	0.000
162	B	785	GLU	-1	-0.868	-0.941	19.631	14.404	14.404	0.000	0.000	0.000	0.000
163	B	786	ILE	0	-0.043	-0.012	22.058	0.283	0.283	0.000	0.000	0.000	0.000
164	B	787	LEU	0	-0.025	-0.016	23.313	0.025	0.025	0.000	0.000	0.000	0.000
165	B	788	LEU	0	-0.055	-0.024	23.842	-0.281	-0.281	0.000	0.000	0.000	0.000
166	B	789	ASP	-1	-0.846	-0.904	18.250	16.056	16.056	0.000	0.000	0.000	0.000
167	B	790	GLU	-1	-0.899	-0.948	20.867	11.735	11.735	0.000	0.000	0.000	0.000
168	B	791	HIS	0	-0.100	-0.052	16.271	0.247	0.247	0.000	0.000	0.000	0.000
169	B	792	LEU	0	-0.084	-0.054	18.556	0.175	0.175	0.000	0.000	0.000	0.000
170	B	793	SER	0	-0.042	-0.006	22.087	-0.589	-0.589	0.000	0.000	0.000	0.000
171	B	794	SER	0	-0.009	-0.001	24.901	-0.323	-0.323	0.000	0.000	0.000	0.000
172	B	795	ASN	0	-0.026	-0.035	26.837	0.177	0.177	0.000	0.000	0.000	0.000
173	B	796	GLU	-1	-0.775	-0.866	26.532	11.316	11.316	0.000	0.000	0.000	0.000
174	B	797	VAL	0	-0.046	-0.016	29.512	-0.079	-0.079	0.000	0.000	0.000	0.000
175	B	798	TYR	0	-0.077	-0.027	32.255	-0.370	-0.370	0.000	0.000	0.000	0.000
176	B	799	ASP	-1	-0.801	-0.913	30.429	10.403	10.403	0.000	0.000	0.000	0.000
177	B	800	ASP	-1	-0.860	-0.926	30.512	9.699	9.699	0.000	0.000	0.000	0.000
178	B	801	GLY	0	-0.072	-0.021	32.755	-0.301	-0.301	0.000	0.000	0.000	0.000
179	B	802	TYR	0	-0.095	-0.060	30.475	-0.117	-0.117	0.000	0.000	0.000	0.000
180	B	803	SER	0	-0.068	-0.029	27.046	0.430	0.430	0.000	0.000	0.000	0.000
181	B	804	SER	0	-0.038	-0.028	26.905	0.664	0.664	0.000	0.000	0.000	0.000
182	B	805	ASN	0	0.005	0.011	26.054	-0.660	-0.660	0.000	0.000	0.000	0.000
183	B	806	ILE	0	0.032	0.023	27.751	0.266	0.266	0.000	0.000	0.000	0.000
184	B	807	THR	0	-0.029	-0.019	27.054	-0.011	-0.011	0.000	0.000	0.000	0.000
185	B	808	SER	0	0.031	0.010	29.820	-0.290	-0.290	0.000	0.000	0.000	0.000
186	B	809	LEU	0	-0.054	-0.008	29.189	-0.235	-0.235	0.000	0.000	0.000	0.000
187	B	810	ASP	-1	-0.772	-0.867	32.686	8.355	8.355	0.000	0.000	0.000	0.000
188	B	811	GLU	-1	-0.791	-0.901	30.522	10.093	10.093	0.000	0.000	0.000	0.000
189	B	812	SER	0	-0.091	-0.066	33.294	0.071	0.071	0.000	0.000	0.000	0.000
190	B	813	ASP	-1	-0.806	-0.895	33.414	8.561	8.561	0.000	0.000	0.000	0.000
191	B	814	LYS	1	0.892	0.934	28.114	-9.973	-9.973	0.000	0.000	0.000	0.000
192	B	815	GLU	-1	-0.833	-0.900	30.244	9.540	9.540	0.000	0.000	0.000	0.000
193	B	816	MET	0	-0.018	-0.009	32.352	-0.012	-0.012	0.000	0.000	0.000	0.000
194	B	817	ILE	0	0.014	-0.004	28.365	0.024	0.024	0.000	0.000	0.000	0.000
195	B	818	ARG	1	0.855	0.911	26.934	-10.068	-10.068	0.000	0.000	0.000	0.000
196	B	819	LYS	1	0.834	0.922	29.213	-8.631	-8.631	0.000	0.000	0.000	0.000
197	B	820	TYR	0	0.026	0.004	31.731	-0.011	-0.011	0.000	0.000	0.000	0.000
198	B	821	VAL	0	0.052	0.030	25.041	0.027	0.027	0.000	0.000	0.000	0.000
199	B	822	SER	0	-0.040	-0.018	27.918	0.191	0.191	0.000	0.000	0.000	0.000
200	B	823	SER	0	-0.079	-0.038	29.070	-0.072	-0.072	0.000	0.000	0.000	0.000
201	B	824	ILE	0	0.026	0.011	28.817	-0.097	-0.097	0.000	0.000	0.000	0.000
202	B	825	ALA	0	0.051	0.027	25.714	0.050	0.050	0.000	0.000	0.000	0.000
203	B	826	ASN	0	-0.037	-0.027	27.441	0.302	0.302	0.000	0.000	0.000	0.000
204	B	827	ARG	1	0.830	0.905	30.080	-8.675	-8.675	0.000	0.000	0.000	0.000
205	B	828	LEU	0	0.035	0.018	25.242	-0.132	-0.132	0.000	0.000	0.000	0.000
206	B	829	LYS	1	0.927	0.958	24.991	-10.828	-10.828	0.000	0.000	0.000	0.000
207	B	830	ALA	0	-0.011	0.001	28.606	-0.106	-0.106	0.000	0.000	0.000	0.000
208	B	831	LEU	0	-0.045	-0.017	31.034	-0.131	-0.131	0.000	0.000	0.000	0.000
209	B	832	LYS	1	0.819	0.875	25.336	-11.364	-11.364	0.000	0.000	0.000	0.000
210	B	833	SER	0	-0.043	-0.024	29.718	0.001	0.001	0.000	0.000	0.000	0.000
211	B	834	LYS	1	0.812	0.905	31.728	-8.255	-8.255	0.000	0.000	0.000	0.000
212	B	835	MET	0	-0.050	-0.006	30.042	-0.104	-0.104	0.000	0.000	0.000	0.000
213	B	836	SER	0	-0.032	0.006	29.803	0.145	0.145	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(B:568:ASP)