FMO DATABASE

FMODB ID: M373Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2518681.378376
FMO2-HF: Nuclear repulsion	2430873.490294
FMO2-HF: Total energy	-87807.888082
FMO2-MP2: Total energy	-88059.085589

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.
-72.577	-84.269	48.363	-19.526	-17.146	0.149

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 : -0.774 / q_NPA : -0.863

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	0.018	-0.009	2.083	-7.438	-6.692	6.297	-3.300	-3.743	-0.009
4	B	571	ILE	0	0.044	0.035	3.815	-7.280	-6.560	0.005	-0.211	-0.515	0.001
5	B	572	THR	0	-0.031	-0.016	5.431	-4.799	-4.799	0.000	0.000	0.000	0.000
6	B	573	PRO	0	0.028	0.008	7.185	-2.833	-2.833	0.000	0.000	0.000	0.000
7	B	574	PHE	0	0.006	0.013	8.164	-2.214	-2.214	0.000	0.000	0.000	0.000
8	B	575	VAL	0	0.050	0.028	9.540	-2.214	-2.214	0.000	0.000	0.000	0.000
9	B	576	GLU	-1	-0.825	-0.887	11.676	20.665	20.665	0.000	0.000	0.000	0.000
10	B	577	SER	0	-0.038	-0.003	13.650	-1.582	-1.582	0.000	0.000	0.000	0.000
11	B	578	LEU	0	0.032	0.009	12.941	-1.227	-1.227	0.000	0.000	0.000	0.000
12	B	579	SER	0	-0.011	-0.024	15.213	-1.090	-1.090	0.000	0.000	0.000	0.000
13	B	580	ALA	0	-0.034	-0.009	17.557	-0.975	-0.975	0.000	0.000	0.000	0.000
14	B	581	LYS	1	0.820	0.908	17.362	-16.743	-16.743	0.000	0.000	0.000	0.000
15	B	582	ALA	0	0.023	0.015	19.948	-0.724	-0.724	0.000	0.000	0.000	0.000
16	B	583	PHE	0	-0.013	-0.006	21.463	-0.628	-0.628	0.000	0.000	0.000	0.000
17	B	584	VAL	0	-0.017	0.003	23.418	-0.665	-0.665	0.000	0.000	0.000	0.000
18	B	585	MET	0	-0.007	0.007	24.776	-0.707	-0.707	0.000	0.000	0.000	0.000
19	B	586	TYR	0	0.001	-0.029	25.484	-0.364	-0.364	0.000	0.000	0.000	0.000
20	B	587	SER	0	-0.031	-0.027	27.175	-0.490	-0.490	0.000	0.000	0.000	0.000
21	B	588	PHE	0	-0.056	-0.034	29.359	-0.524	-0.524	0.000	0.000	0.000	0.000
22	B	589	ALA	0	0.052	0.022	29.917	-0.390	-0.390	0.000	0.000	0.000	0.000
23	B	590	GLU	-1	-0.743	-0.833	30.220	9.722	9.722	0.000	0.000	0.000	0.000
24	B	591	MET	0	-0.068	-0.006	32.905	-0.444	-0.444	0.000	0.000	0.000	0.000
25	B	592	LYS	1	0.855	0.915	34.888	-8.406	-8.406	0.000	0.000	0.000	0.000
26	B	593	PHE	0	0.033	0.013	34.846	-0.284	-0.284	0.000	0.000	0.000	0.000
27	B	594	SER	0	-0.025	-0.032	36.447	-0.221	-0.221	0.000	0.000	0.000	0.000
28	B	595	GLN	0	-0.088	-0.051	38.790	-0.325	-0.325	0.000	0.000	0.000	0.000
29	B	596	ILE	0	-0.035	-0.001	38.547	-0.217	-0.217	0.000	0.000	0.000	0.000
30	B	597	LEU	0	-0.061	-0.014	38.541	-0.170	-0.170	0.000	0.000	0.000	0.000
31	B	654	ILE	0	-0.019	-0.021	46.510	-0.021	-0.021	0.000	0.000	0.000	0.000
32	B	655	PRO	0	0.028	0.012	49.783	-0.033	-0.033	0.000	0.000	0.000	0.000
33	B	656	ALA	0	0.086	0.055	49.243	0.145	0.145	0.000	0.000	0.000	0.000
34	B	657	PRO	0	0.039	0.019	48.206	0.147	0.147	0.000	0.000	0.000	0.000
35	B	658	GLU	-1	-0.946	-0.977	46.343	6.810	6.810	0.000	0.000	0.000	0.000
36	B	659	LEU	0	0.012	0.000	44.064	0.225	0.225	0.000	0.000	0.000	0.000
37	B	660	LYS	1	0.859	0.919	43.519	-6.642	-6.642	0.000	0.000	0.000	0.000
38	B	661	LYS	1	0.900	0.945	41.840	-7.242	-7.242	0.000	0.000	0.000	0.000
39	B	662	LEU	0	-0.017	-0.007	40.503	0.256	0.256	0.000	0.000	0.000	0.000
40	B	663	CYS	0	-0.055	-0.038	38.908	0.262	0.262	0.000	0.000	0.000	0.000
41	B	664	MET	0	0.046	0.022	37.799	0.297	0.297	0.000	0.000	0.000	0.000
42	B	665	GLU	-1	-0.811	-0.888	36.408	8.164	8.164	0.000	0.000	0.000	0.000
43	B	666	SER	0	-0.013	-0.011	34.576	0.291	0.291	0.000	0.000	0.000	0.000
44	B	667	LEU	0	0.010	0.010	32.970	0.355	0.355	0.000	0.000	0.000	0.000
45	B	668	LEU	0	0.030	0.014	32.083	0.391	0.391	0.000	0.000	0.000	0.000
46	B	669	LEU	0	-0.004	0.004	30.022	0.409	0.409	0.000	0.000	0.000	0.000
47	B	670	TYR	0	-0.033	-0.042	28.424	0.431	0.431	0.000	0.000	0.000	0.000
48	B	671	LEU	0	-0.010	0.001	27.467	0.487	0.487	0.000	0.000	0.000	0.000
49	B	672	LYS	1	0.828	0.903	25.262	-11.132	-11.132	0.000	0.000	0.000	0.000
50	B	673	SER	0	-0.031	-0.045	24.165	0.644	0.644	0.000	0.000	0.000	0.000
51	B	674	LEU	0	-0.025	-0.015	22.723	0.784	0.784	0.000	0.000	0.000	0.000
52	B	675	THR	0	-0.016	-0.024	21.996	0.822	0.822	0.000	0.000	0.000	0.000
53	B	676	ILE	0	-0.014	-0.006	18.789	0.880	0.880	0.000	0.000	0.000	0.000
54	B	677	LEU	0	-0.032	-0.012	17.922	1.245	1.245	0.000	0.000	0.000	0.000
55	B	678	ALA	0	0.017	0.002	17.423	1.147	1.147	0.000	0.000	0.000	0.000
56	B	679	SER	0	-0.013	0.003	16.400	1.284	1.284	0.000	0.000	0.000	0.000
57	B	680	SER	0	0.030	0.011	13.371	2.122	2.122	0.000	0.000	0.000	0.000
58	B	681	MET	0	-0.004	0.005	12.526	2.349	2.349	0.000	0.000	0.000	0.000
59	B	682	LYS	1	0.954	0.978	13.300	-14.456	-14.456	0.000	0.000	0.000	0.000
60	B	683	LEU	0	0.002	0.011	8.554	1.298	1.298	0.000	0.000	0.000	0.000
61	B	684	THR	0	-0.010	-0.027	8.566	3.663	3.663	0.000	0.000	0.000	0.000
62	B	685	SER	0	-0.035	-0.025	9.054	2.500	2.500	0.000	0.000	0.000	0.000
63	B	686	LYS	1	0.837	0.906	10.053	-26.197	-26.197	0.000	0.000	0.000	0.000
64	B	687	TRP	0	-0.016	-0.030	1.780	-23.256	-26.039	12.054	-4.919	-4.352	0.047
65	B	688	TRP	0	-0.007	-0.008	6.129	3.696	3.696	0.000	0.000	0.000	0.000
66	B	689	TYR	0	-0.030	-0.022	7.586	-1.459	-1.459	0.000	0.000	0.000	0.000
67	B	690	GLU	-1	-0.876	-0.897	7.965	25.715	25.715	0.000	0.000	0.000	0.000
68	B	691	ASN	0	-0.080	-0.069	1.732	-24.976	-31.769	17.174	-5.962	-4.420	0.052
69	B	692	GLU	-1	-0.860	-0.896	4.852	37.471	37.484	-0.001	-0.004	-0.007	0.000
70	B	693	SER	0	-0.002	-0.020	6.105	4.260	4.260	0.000	0.000	0.000	0.000
71	B	694	LYS	1	0.842	0.921	6.391	-39.310	-39.310	0.000	0.000	0.000	0.000
72	B	695	ASN	0	-0.012	-0.025	1.780	-33.575	-37.161	12.835	-5.129	-4.120	0.058
73	B	696	CYS	0	-0.036	-0.005	5.155	2.070	2.061	-0.001	-0.001	0.011	0.000
74	B	697	THR	0	0.004	0.010	6.882	-3.858	-3.858	0.000	0.000	0.000	0.000
75	B	698	LEU	0	0.040	0.016	8.695	-1.570	-1.570	0.000	0.000	0.000	0.000
76	B	699	LYS	1	0.843	0.896	11.879	-23.085	-23.085	0.000	0.000	0.000	0.000
77	B	700	LEU	0	0.054	0.029	7.273	-1.516	-1.516	0.000	0.000	0.000	0.000
78	B	701	ASN	0	-0.002	-0.004	11.354	-2.781	-2.781	0.000	0.000	0.000	0.000
79	B	702	ILE	0	0.020	0.008	13.404	-1.223	-1.223	0.000	0.000	0.000	0.000
80	B	703	LEU	0	-0.004	0.005	12.624	-1.046	-1.046	0.000	0.000	0.000	0.000
81	B	704	VAL	0	0.044	0.019	12.019	-1.043	-1.043	0.000	0.000	0.000	0.000
82	B	705	GLN	0	-0.039	-0.011	15.011	-2.117	-2.117	0.000	0.000	0.000	0.000
83	B	706	TRP	0	0.033	0.015	18.421	-0.814	-0.814	0.000	0.000	0.000	0.000
84	B	707	ILE	0	-0.001	-0.006	14.759	-0.813	-0.813	0.000	0.000	0.000	0.000
85	B	708	ARG	1	0.864	0.903	18.739	-15.995	-15.995	0.000	0.000	0.000	0.000
86	B	709	ASP	-1	-0.894	-0.926	20.453	13.331	13.331	0.000	0.000	0.000	0.000
87	B	710	ARG	1	0.858	0.921	22.098	-13.616	-13.616	0.000	0.000	0.000	0.000
88	B	711	PHE	0	-0.024	0.001	21.420	-0.487	-0.487	0.000	0.000	0.000	0.000
89	B	712	ASN	0	0.045	0.000	23.488	-0.384	-0.384	0.000	0.000	0.000	0.000
90	B	713	GLU	-1	-0.754	-0.820	26.305	10.910	10.910	0.000	0.000	0.000	0.000
91	B	714	CYS	0	-0.054	-0.040	26.029	-0.424	-0.424	0.000	0.000	0.000	0.000
92	B	715	LEU	0	-0.003	0.011	26.656	-0.336	-0.336	0.000	0.000	0.000	0.000
93	B	716	ASP	-1	-0.889	-0.941	29.141	10.017	10.017	0.000	0.000	0.000	0.000
94	B	717	LYS	1	0.761	0.857	30.928	-10.539	-10.539	0.000	0.000	0.000	0.000
95	B	718	ALA	0	0.026	0.011	31.239	-0.337	-0.337	0.000	0.000	0.000	0.000
96	B	719	GLU	-1	-0.829	-0.880	32.668	9.231	9.231	0.000	0.000	0.000	0.000
97	B	720	PHE	0	-0.033	-0.012	35.072	-0.370	-0.370	0.000	0.000	0.000	0.000
98	B	721	LEU	0	-0.009	-0.009	34.848	-0.304	-0.304	0.000	0.000	0.000	0.000
99	B	722	ARG	1	0.856	0.891	32.836	-9.523	-9.523	0.000	0.000	0.000	0.000
100	B	723	LEU	0	-0.011	0.004	38.341	-0.221	-0.221	0.000	0.000	0.000	0.000
101	B	724	LYS	1	0.931	0.978	40.935	-7.673	-7.673	0.000	0.000	0.000	0.000
102	B	725	LEU	0	0.021	-0.004	39.004	-0.192	-0.192	0.000	0.000	0.000	0.000
103	B	726	HIS	0	-0.010	0.000	40.786	-0.257	-0.257	0.000	0.000	0.000	0.000
104	B	727	THR	0	-0.027	-0.023	44.318	-0.185	-0.185	0.000	0.000	0.000	0.000
105	B	728	LEU	0	-0.006	0.001	44.581	-0.147	-0.147	0.000	0.000	0.000	0.000
106	B	729	ASN	0	0.022	0.000	43.988	-0.221	-0.221	0.000	0.000	0.000	0.000
107	B	730	GLN	0	-0.058	-0.019	47.864	-0.041	-0.041	0.000	0.000	0.000	0.000
108	B	731	SER	0	-0.090	-0.039	50.395	-0.143	-0.143	0.000	0.000	0.000	0.000
109	B	732	GLU	-1	-0.937	-0.982	49.958	6.110	6.110	0.000	0.000	0.000	0.000
110	B	733	ASP	-1	-0.938	-0.972	52.612	5.881	5.881	0.000	0.000	0.000	0.000
111	B	734	PRO	0	-0.036	-0.020	53.459	0.062	0.062	0.000	0.000	0.000	0.000
112	B	735	GLN	0	-0.082	-0.047	54.451	-0.081	-0.081	0.000	0.000	0.000	0.000
113	B	736	VAL	0	0.013	0.019	51.672	0.098	0.098	0.000	0.000	0.000	0.000
114	B	737	LEU	0	-0.038	-0.034	46.313	0.104	0.104	0.000	0.000	0.000	0.000
115	B	738	ASP	-1	-0.957	-0.972	47.774	6.524	6.524	0.000	0.000	0.000	0.000
116	B	739	ASP	-1	-0.869	-0.935	49.055	5.990	5.990	0.000	0.000	0.000	0.000
117	B	740	GLU	-1	-0.868	-0.911	46.087	6.871	6.871	0.000	0.000	0.000	0.000
118	B	741	PRO	0	-0.065	-0.021	44.981	0.105	0.105	0.000	0.000	0.000	0.000
119	B	742	THR	0	0.019	-0.002	39.523	0.078	0.078	0.000	0.000	0.000	0.000
120	B	743	ILE	0	-0.031	-0.018	37.517	0.077	0.077	0.000	0.000	0.000	0.000
121	B	744	PHE	0	0.038	0.029	35.670	0.160	0.160	0.000	0.000	0.000	0.000
122	B	745	VAL	0	0.016	0.009	30.666	-0.035	-0.035	0.000	0.000	0.000	0.000
123	B	746	GLU	-1	-0.750	-0.890	30.865	9.665	9.665	0.000	0.000	0.000	0.000
124	B	747	LYS	1	0.836	0.901	32.070	-7.893	-7.893	0.000	0.000	0.000	0.000
125	B	748	LEU	0	0.005	0.009	33.945	-0.051	-0.051	0.000	0.000	0.000	0.000
126	B	749	ILE	0	-0.005	-0.002	28.067	-0.006	-0.006	0.000	0.000	0.000	0.000
127	B	750	TYR	0	0.048	0.018	31.586	0.085	0.085	0.000	0.000	0.000	0.000
128	B	751	ASP	-1	-0.811	-0.892	33.019	8.067	8.067	0.000	0.000	0.000	0.000
129	B	752	ARG	1	0.884	0.935	33.111	-8.934	-8.934	0.000	0.000	0.000	0.000
130	B	753	ALA	0	0.048	0.028	30.281	0.020	0.020	0.000	0.000	0.000	0.000
131	B	754	LEU	0	0.015	0.020	31.947	0.016	0.016	0.000	0.000	0.000	0.000
132	B	755	ASP	-1	-0.858	-0.892	34.769	7.934	7.934	0.000	0.000	0.000	0.000
133	B	756	ILE	0	-0.012	-0.001	31.419	-0.172	-0.172	0.000	0.000	0.000	0.000
134	B	757	SER	0	0.035	-0.010	31.534	-0.023	-0.023	0.000	0.000	0.000	0.000
135	B	758	ARG	1	0.790	0.879	33.971	-7.875	-7.875	0.000	0.000	0.000	0.000
136	B	759	ASN	0	0.022	0.011	37.416	-0.296	-0.296	0.000	0.000	0.000	0.000
137	B	760	ALA	0	0.011	0.017	33.652	-0.114	-0.114	0.000	0.000	0.000	0.000
138	B	761	ALA	0	0.048	0.022	35.684	-0.065	-0.065	0.000	0.000	0.000	0.000
139	B	762	ARG	1	0.782	0.863	37.476	-7.001	-7.001	0.000	0.000	0.000	0.000
140	B	763	LEU	0	0.036	0.012	36.320	-0.138	-0.138	0.000	0.000	0.000	0.000
141	B	764	GLU	-1	-0.733	-0.821	34.935	8.546	8.546	0.000	0.000	0.000	0.000
142	B	765	MET	0	-0.077	-0.040	38.271	-0.070	-0.070	0.000	0.000	0.000	0.000
143	B	766	GLU	-1	-0.828	-0.878	41.676	6.772	6.772	0.000	0.000	0.000	0.000
144	B	767	GLY	0	-0.040	-0.006	41.054	-0.089	-0.089	0.000	0.000	0.000	0.000
145	B	768	GLY	0	0.022	0.014	39.811	0.017	0.017	0.000	0.000	0.000	0.000
146	B	769	ASN	0	-0.001	-0.012	34.318	0.308	0.308	0.000	0.000	0.000	0.000
147	B	770	TYR	0	0.105	0.032	33.271	0.159	0.159	0.000	0.000	0.000	0.000
148	B	771	ASN	0	0.033	0.023	29.717	-0.063	-0.063	0.000	0.000	0.000	0.000
149	B	772	THR	0	0.006	-0.003	30.239	0.292	0.292	0.000	0.000	0.000	0.000
150	B	773	CYS	0	-0.058	-0.014	32.053	0.068	0.068	0.000	0.000	0.000	0.000
151	B	774	GLU	-1	-0.778	-0.884	25.607	11.413	11.413	0.000	0.000	0.000	0.000
152	B	775	LEU	0	0.011	0.012	27.039	0.282	0.282	0.000	0.000	0.000	0.000
153	B	776	ALA	0	0.009	0.022	27.872	0.238	0.238	0.000	0.000	0.000	0.000
154	B	777	TYR	0	-0.009	-0.045	28.757	0.008	0.008	0.000	0.000	0.000	0.000
155	B	778	ALA	0	0.014	0.000	23.852	0.164	0.164	0.000	0.000	0.000	0.000
156	B	779	THR	0	-0.027	-0.020	24.761	0.415	0.415	0.000	0.000	0.000	0.000
157	B	780	SER	0	-0.013	-0.029	26.729	0.124	0.124	0.000	0.000	0.000	0.000
158	B	781	LEU	0	-0.038	-0.012	23.956	-0.016	-0.016	0.000	0.000	0.000	0.000
159	B	782	TRP	0	0.054	0.023	17.361	0.463	0.463	0.000	0.000	0.000	0.000
160	B	783	MET	0	-0.053	-0.019	23.401	0.081	0.081	0.000	0.000	0.000	0.000
161	B	784	LEU	0	-0.002	-0.011	26.470	-0.085	-0.085	0.000	0.000	0.000	0.000
162	B	785	GLU	-1	-0.856	-0.935	19.338	14.848	14.848	0.000	0.000	0.000	0.000
163	B	786	ILE	0	-0.051	-0.017	22.226	0.228	0.228	0.000	0.000	0.000	0.000
164	B	787	LEU	0	-0.026	-0.007	23.682	-0.107	-0.107	0.000	0.000	0.000	0.000
165	B	788	LEU	0	-0.058	-0.035	24.071	-0.339	-0.339	0.000	0.000	0.000	0.000
166	B	789	ASP	-1	-0.805	-0.892	18.523	16.181	16.181	0.000	0.000	0.000	0.000
167	B	790	GLU	-1	-0.852	-0.910	21.379	11.498	11.498	0.000	0.000	0.000	0.000
168	B	791	HIS	0	-0.088	-0.044	16.817	0.217	0.217	0.000	0.000	0.000	0.000
169	B	792	LEU	0	-0.088	-0.046	18.491	0.147	0.147	0.000	0.000	0.000	0.000
170	B	793	SER	0	0.000	0.001	22.163	-0.549	-0.549	0.000	0.000	0.000	0.000
171	B	794	SER	0	-0.016	-0.009	24.987	-0.352	-0.352	0.000	0.000	0.000	0.000
172	B	795	ASN	0	-0.042	-0.044	26.795	0.198	0.198	0.000	0.000	0.000	0.000
173	B	796	GLU	-1	-0.794	-0.871	26.516	11.363	11.363	0.000	0.000	0.000	0.000
174	B	797	VAL	0	-0.051	-0.029	29.415	-0.092	-0.092	0.000	0.000	0.000	0.000
175	B	798	TYR	0	-0.065	-0.025	32.138	-0.396	-0.396	0.000	0.000	0.000	0.000
176	B	799	ASP	-1	-0.776	-0.899	30.106	10.463	10.463	0.000	0.000	0.000	0.000
177	B	800	ASP	-1	-0.874	-0.927	30.822	9.592	9.592	0.000	0.000	0.000	0.000
178	B	801	GLY	0	-0.059	-0.010	32.913	-0.299	-0.299	0.000	0.000	0.000	0.000
179	B	802	TYR	0	-0.090	-0.054	30.602	-0.138	-0.138	0.000	0.000	0.000	0.000
180	B	803	SER	0	-0.080	-0.035	26.611	0.429	0.429	0.000	0.000	0.000	0.000
181	B	804	SER	0	-0.063	-0.048	26.709	0.643	0.643	0.000	0.000	0.000	0.000
182	B	805	ASN	0	0.023	0.012	25.599	-0.667	-0.667	0.000	0.000	0.000	0.000
183	B	806	ILE	0	0.027	0.021	27.620	0.277	0.277	0.000	0.000	0.000	0.000
184	B	807	THR	0	-0.070	-0.042	26.936	-0.097	-0.097	0.000	0.000	0.000	0.000
185	B	808	SER	0	0.018	0.007	29.599	-0.298	-0.298	0.000	0.000	0.000	0.000
186	B	809	LEU	0	-0.049	-0.003	29.422	-0.248	-0.248	0.000	0.000	0.000	0.000
187	B	810	ASP	-1	-0.756	-0.850	32.357	8.511	8.511	0.000	0.000	0.000	0.000
188	B	811	GLU	-1	-0.788	-0.901	30.103	10.323	10.323	0.000	0.000	0.000	0.000
189	B	812	SER	0	-0.096	-0.072	33.136	0.034	0.034	0.000	0.000	0.000	0.000
190	B	813	ASP	-1	-0.809	-0.903	33.494	8.646	8.646	0.000	0.000	0.000	0.000
191	B	814	LYS	1	0.876	0.936	28.188	-10.202	-10.202	0.000	0.000	0.000	0.000
192	B	815	GLU	-1	-0.820	-0.895	30.278	9.667	9.667	0.000	0.000	0.000	0.000
193	B	816	MET	0	-0.027	-0.006	32.237	-0.092	-0.092	0.000	0.000	0.000	0.000
194	B	817	ILE	0	0.017	0.000	28.438	0.028	0.028	0.000	0.000	0.000	0.000
195	B	818	ARG	1	0.839	0.895	26.904	-10.212	-10.212	0.000	0.000	0.000	0.000
196	B	819	LYS	1	0.812	0.913	29.282	-8.806	-8.806	0.000	0.000	0.000	0.000
197	B	820	TYR	0	0.039	0.022	31.776	-0.021	-0.021	0.000	0.000	0.000	0.000
198	B	821	VAL	0	0.064	0.036	24.993	0.011	0.011	0.000	0.000	0.000	0.000
199	B	822	SER	0	-0.022	-0.023	27.901	0.184	0.184	0.000	0.000	0.000	0.000
200	B	823	SER	0	-0.098	-0.053	28.963	-0.093	-0.093	0.000	0.000	0.000	0.000
201	B	824	ILE	0	0.025	0.008	28.620	-0.108	-0.108	0.000	0.000	0.000	0.000
202	B	825	ALA	0	0.050	0.031	25.588	0.093	0.093	0.000	0.000	0.000	0.000
203	B	826	ASN	0	-0.019	-0.015	27.266	0.362	0.362	0.000	0.000	0.000	0.000
204	B	827	ARG	1	0.812	0.900	29.880	-8.794	-8.794	0.000	0.000	0.000	0.000
205	B	828	LEU	0	0.040	0.023	24.954	-0.135	-0.135	0.000	0.000	0.000	0.000
206	B	829	LYS	1	0.908	0.949	24.814	-10.935	-10.935	0.000	0.000	0.000	0.000
207	B	830	ALA	0	0.001	0.010	28.375	-0.088	-0.088	0.000	0.000	0.000	0.000
208	B	831	LEU	0	-0.059	-0.013	30.421	-0.153	-0.153	0.000	0.000	0.000	0.000
209	B	832	LYS	1	0.819	0.865	25.524	-11.264	-11.264	0.000	0.000	0.000	0.000
210	B	833	SER	0	-0.015	-0.018	29.230	-0.023	-0.023	0.000	0.000	0.000	0.000
211	B	834	LYS	1	0.781	0.885	31.349	-8.323	-8.323	0.000	0.000	0.000	0.000
212	B	835	MET	0	-0.070	-0.004	29.663	-0.049	-0.049	0.000	0.000	0.000	0.000
213	B	836	SER	0	-0.026	0.002	29.431	0.188	0.188	0.000	0.000	0.000	0.000

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