FMO DATABASE

FMODB ID: 9MG62

Calculation Name: 4B93-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4B93

Chain ID: B

ChEMBL ID:

UniProt ID: Q96NW4

Base Structure: X-ray

Registration Date: 2023-09-26

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	191
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1915643.557702
FMO2-HF: Nuclear repulsion	1843171.475686
FMO2-HF: Total energy	-72472.082016
FMO2-MP2: Total energy	-72683.934146

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:665:LYS)

Summations of interaction energy for fragment #1(B:665:LYS)

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.
18.242	20.806	0.106	-1.094	-1.576	-0.004

Interaction energy analysis for fragmet #1(B:665:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.981 / q_NPA : 0.957

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	667	TYR	0	0.026	0.015	3.191	-0.756	1.808	0.106	-1.094	-1.576	-0.004
4	B	668	ARG	1	0.976	0.993	5.580	25.552	25.552	0.000	0.000	0.000	0.000
5	B	669	GLU	-1	-0.843	-0.939	8.227	-17.475	-17.475	0.000	0.000	0.000	0.000
6	B	670	VAL	0	0.009	0.002	7.424	1.711	1.711	0.000	0.000	0.000	0.000
7	B	671	GLU	-1	-0.894	-0.958	9.556	-20.235	-20.235	0.000	0.000	0.000	0.000
8	B	672	LYS	1	0.833	0.926	11.528	18.792	18.792	0.000	0.000	0.000	0.000
9	B	673	LEU	0	0.036	0.019	13.211	1.141	1.141	0.000	0.000	0.000	0.000
10	B	674	LEU	0	-0.017	-0.010	12.206	1.140	1.140	0.000	0.000	0.000	0.000
11	B	675	ARG	1	0.979	1.000	14.360	17.893	17.893	0.000	0.000	0.000	0.000
12	B	676	ALA	0	0.030	0.016	17.403	0.747	0.747	0.000	0.000	0.000	0.000
13	B	677	VAL	0	-0.030	-0.028	17.559	0.645	0.645	0.000	0.000	0.000	0.000
14	B	678	ALA	0	-0.025	-0.008	19.173	0.633	0.633	0.000	0.000	0.000	0.000
15	B	679	ASP	-1	-0.921	-0.952	20.948	-11.120	-11.120	0.000	0.000	0.000	0.000
16	B	680	GLY	0	-0.059	-0.034	23.128	0.488	0.488	0.000	0.000	0.000	0.000
17	B	681	ASP	-1	-0.868	-0.931	22.519	-11.041	-11.041	0.000	0.000	0.000	0.000
18	B	682	LEU	0	0.016	-0.008	23.030	-0.388	-0.388	0.000	0.000	0.000	0.000
19	B	683	GLU	-1	-0.756	-0.836	24.241	-10.200	-10.200	0.000	0.000	0.000	0.000
20	B	684	MET	0	0.018	0.027	19.663	-0.448	-0.448	0.000	0.000	0.000	0.000
21	B	685	VAL	0	-0.049	-0.024	19.402	-0.568	-0.568	0.000	0.000	0.000	0.000
22	B	686	ARG	1	0.783	0.829	19.960	9.848	9.848	0.000	0.000	0.000	0.000
23	B	687	TYR	0	-0.021	-0.007	19.536	-0.281	-0.281	0.000	0.000	0.000	0.000
24	B	688	LEU	0	-0.032	-0.026	15.717	-0.364	-0.364	0.000	0.000	0.000	0.000
25	B	689	LEU	0	-0.054	-0.024	15.712	-0.649	-0.649	0.000	0.000	0.000	0.000
26	B	690	GLU	-1	-0.959	-0.958	18.297	-13.400	-13.400	0.000	0.000	0.000	0.000
27	B	691	TRP	0	-0.069	-0.038	20.457	0.542	0.542	0.000	0.000	0.000	0.000
28	B	692	THR	0	0.001	-0.003	23.970	0.204	0.204	0.000	0.000	0.000	0.000
29	B	733	SER	0	-0.002	-0.011	12.240	0.123	0.123	0.000	0.000	0.000	0.000
30	B	734	GLY	0	0.005	-0.003	10.470	-1.417	-1.417	0.000	0.000	0.000	0.000
31	B	735	LEU	0	-0.024	0.005	10.427	-0.667	-0.667	0.000	0.000	0.000	0.000
32	B	736	GLY	0	0.069	0.021	12.288	0.838	0.838	0.000	0.000	0.000	0.000
33	B	737	VAL	0	-0.046	-0.023	14.504	-0.469	-0.469	0.000	0.000	0.000	0.000
34	B	738	ASN	0	-0.031	-0.032	15.276	0.132	0.132	0.000	0.000	0.000	0.000
35	B	739	VAL	0	-0.002	0.028	9.674	-0.480	-0.480	0.000	0.000	0.000	0.000
36	B	740	THR	0	-0.021	0.056	8.976	1.003	1.003	0.000	0.000	0.000	0.000
37	B	741	SER	0	0.033	0.002	8.141	-2.215	-2.215	0.000	0.000	0.000	0.000
38	B	742	GLN	0	-0.018	-0.016	5.704	1.688	1.688	0.000	0.000	0.000	0.000
39	B	743	ASP	-1	-0.798	-0.895	7.642	-20.382	-20.382	0.000	0.000	0.000	0.000
40	B	744	GLY	0	-0.025	-0.082	10.707	1.292	1.292	0.000	0.000	0.000	0.000
41	B	745	SER	0	-0.080	-0.054	12.642	1.504	1.504	0.000	0.000	0.000	0.000
42	B	746	SER	0	0.010	-0.017	12.818	-0.703	-0.703	0.000	0.000	0.000	0.000
43	B	747	PRO	0	0.075	0.018	14.296	0.492	0.492	0.000	0.000	0.000	0.000
44	B	748	LEU	0	0.036	0.025	17.022	0.595	0.595	0.000	0.000	0.000	0.000
45	B	749	HIS	0	0.012	0.041	17.370	0.270	0.270	0.000	0.000	0.000	0.000
46	B	750	VAL	0	0.016	0.026	16.051	0.488	0.488	0.000	0.000	0.000	0.000
47	B	751	ALA	0	0.037	-0.003	19.203	0.465	0.465	0.000	0.000	0.000	0.000
48	B	752	ALA	0	-0.042	0.001	22.180	0.563	0.563	0.000	0.000	0.000	0.000
49	B	753	LEU	0	-0.015	-0.015	20.062	0.454	0.454	0.000	0.000	0.000	0.000
50	B	754	HIS	0	-0.021	-0.016	19.727	0.304	0.304	0.000	0.000	0.000	0.000
51	B	755	GLY	0	0.020	0.016	24.507	0.333	0.333	0.000	0.000	0.000	0.000
52	B	756	ARG	1	0.840	0.909	24.043	11.389	11.389	0.000	0.000	0.000	0.000
53	B	757	ALA	0	0.018	-0.009	26.508	-0.136	-0.136	0.000	0.000	0.000	0.000
54	B	758	ASP	-1	-0.871	-0.935	29.109	-9.056	-9.056	0.000	0.000	0.000	0.000
55	B	759	LEU	0	-0.006	-0.007	22.334	-0.057	-0.057	0.000	0.000	0.000	0.000
56	B	760	ILE	0	-0.026	0.000	24.401	-0.232	-0.232	0.000	0.000	0.000	0.000
57	B	761	PRO	0	0.055	0.023	25.916	-0.159	-0.159	0.000	0.000	0.000	0.000
58	B	762	LEU	0	-0.012	0.004	25.523	-0.035	-0.035	0.000	0.000	0.000	0.000
59	B	763	LEU	0	0.027	0.012	19.868	-0.225	-0.225	0.000	0.000	0.000	0.000
60	B	764	LEU	0	0.009	-0.001	23.028	-0.208	-0.208	0.000	0.000	0.000	0.000
61	B	765	LYS	1	0.910	0.962	25.061	9.237	9.237	0.000	0.000	0.000	0.000
62	B	766	HIS	1	0.807	0.904	22.053	11.198	11.198	0.000	0.000	0.000	0.000
63	B	767	GLY	0	0.063	0.042	21.884	-0.391	-0.391	0.000	0.000	0.000	0.000
64	B	768	ALA	0	-0.014	0.004	19.763	-0.463	-0.463	0.000	0.000	0.000	0.000
65	B	769	ASN	0	0.020	0.000	19.083	1.047	1.047	0.000	0.000	0.000	0.000
66	B	770	ALA	0	0.047	0.004	20.717	-0.354	-0.354	0.000	0.000	0.000	0.000
67	B	771	GLY	0	-0.075	-0.034	22.910	0.124	0.124	0.000	0.000	0.000	0.000
68	B	772	ALA	0	0.000	-0.004	17.197	-0.191	-0.191	0.000	0.000	0.000	0.000
69	B	773	ARG	1	0.807	0.907	18.078	13.086	13.086	0.000	0.000	0.000	0.000
70	B	774	ASN	0	0.076	0.045	15.492	-0.500	-0.500	0.000	0.000	0.000	0.000
71	B	775	ALA	0	0.060	0.017	13.562	0.376	0.376	0.000	0.000	0.000	0.000
72	B	776	ASP	-1	-0.877	-0.931	15.625	-14.982	-14.982	0.000	0.000	0.000	0.000
73	B	777	GLN	0	-0.076	-0.051	17.679	1.403	1.403	0.000	0.000	0.000	0.000
74	B	778	ALA	0	0.039	0.032	20.070	0.805	0.805	0.000	0.000	0.000	0.000
75	B	779	VAL	0	-0.050	-0.025	20.235	-0.535	-0.535	0.000	0.000	0.000	0.000
76	B	780	PRO	0	0.053	0.007	20.690	0.230	0.230	0.000	0.000	0.000	0.000
77	B	781	LEU	0	0.009	0.010	22.817	0.220	0.220	0.000	0.000	0.000	0.000
78	B	782	HIS	0	0.008	0.010	24.159	0.033	0.033	0.000	0.000	0.000	0.000
79	B	783	LEU	0	0.006	0.030	20.060	0.214	0.214	0.000	0.000	0.000	0.000
80	B	784	ALA	0	0.044	0.017	24.681	0.232	0.232	0.000	0.000	0.000	0.000
81	B	785	CYS	0	-0.087	-0.034	27.321	0.438	0.438	0.000	0.000	0.000	0.000
82	B	786	GLN	0	-0.022	-0.025	23.976	0.078	0.078	0.000	0.000	0.000	0.000
83	B	787	GLN	0	-0.040	-0.014	25.621	0.357	0.357	0.000	0.000	0.000	0.000
84	B	788	GLY	0	0.022	0.030	29.017	0.201	0.201	0.000	0.000	0.000	0.000
85	B	789	HIS	0	-0.002	0.008	27.297	0.520	0.520	0.000	0.000	0.000	0.000
86	B	790	PHE	0	0.066	0.018	31.367	-0.118	-0.118	0.000	0.000	0.000	0.000
87	B	791	GLN	0	0.037	0.005	32.689	-0.091	-0.091	0.000	0.000	0.000	0.000
88	B	792	VAL	0	0.008	0.031	26.865	-0.058	-0.058	0.000	0.000	0.000	0.000
89	B	793	VAL	0	0.018	0.008	29.747	-0.136	-0.136	0.000	0.000	0.000	0.000
90	B	794	LYS	1	0.925	0.971	31.133	7.855	7.855	0.000	0.000	0.000	0.000
91	B	795	CYS	0	-0.017	-0.001	29.855	0.030	0.030	0.000	0.000	0.000	0.000
92	B	796	LEU	0	0.011	-0.004	25.448	-0.112	-0.112	0.000	0.000	0.000	0.000
93	B	797	LEU	0	-0.077	-0.034	29.398	-0.037	-0.037	0.000	0.000	0.000	0.000
94	B	798	ASP	-1	-0.839	-0.925	32.446	-8.009	-8.009	0.000	0.000	0.000	0.000
95	B	799	SER	0	-0.108	-0.041	29.180	0.079	0.079	0.000	0.000	0.000	0.000
96	B	800	ASN	0	-0.026	-0.025	30.024	-0.081	-0.081	0.000	0.000	0.000	0.000
97	B	801	ALA	0	-0.023	-0.004	27.782	-0.229	-0.229	0.000	0.000	0.000	0.000
98	B	802	LYS	1	0.881	0.923	28.594	9.554	9.554	0.000	0.000	0.000	0.000
99	B	803	PRO	0	0.066	0.044	29.380	-0.360	-0.360	0.000	0.000	0.000	0.000
100	B	804	ASN	0	-0.013	0.007	31.763	-0.044	-0.044	0.000	0.000	0.000	0.000
101	B	805	LYS	1	0.919	0.955	25.012	11.038	11.038	0.000	0.000	0.000	0.000
102	B	806	LYS	1	0.906	0.947	27.806	9.516	9.516	0.000	0.000	0.000	0.000
103	B	807	ASP	-1	-0.698	-0.753	23.085	-12.002	-12.002	0.000	0.000	0.000	0.000
104	B	808	LEU	0	0.064	0.029	19.660	0.541	0.541	0.000	0.000	0.000	0.000
105	B	809	SER	0	-0.080	-0.028	24.182	0.376	0.376	0.000	0.000	0.000	0.000
106	B	810	GLY	0	0.011	-0.029	26.837	0.485	0.485	0.000	0.000	0.000	0.000
107	B	811	ASN	0	0.035	0.022	28.015	0.830	0.830	0.000	0.000	0.000	0.000
108	B	812	THR	0	0.033	0.029	28.419	-0.291	-0.291	0.000	0.000	0.000	0.000
109	B	813	PRO	0	0.045	-0.004	28.746	0.031	0.031	0.000	0.000	0.000	0.000
110	B	814	LEU	0	0.028	0.027	30.526	0.053	0.053	0.000	0.000	0.000	0.000
111	B	815	ILE	0	-0.028	-0.016	32.265	0.164	0.164	0.000	0.000	0.000	0.000
112	B	816	TYR	0	-0.087	-0.111	25.465	0.066	0.066	0.000	0.000	0.000	0.000
113	B	817	ALA	0	0.028	0.017	31.193	0.064	0.064	0.000	0.000	0.000	0.000
114	B	818	CYS	0	-0.060	-0.012	33.501	0.244	0.244	0.000	0.000	0.000	0.000
115	B	819	SER	0	-0.011	-0.007	32.699	0.061	0.061	0.000	0.000	0.000	0.000
116	B	820	GLY	0	0.023	0.003	33.029	0.059	0.059	0.000	0.000	0.000	0.000
117	B	821	GLY	0	-0.003	-0.007	33.870	0.075	0.075	0.000	0.000	0.000	0.000
118	B	822	HIS	0	0.001	-0.001	31.695	0.399	0.399	0.000	0.000	0.000	0.000
119	B	823	HIS	0	0.035	-0.006	36.563	-0.017	-0.017	0.000	0.000	0.000	0.000
120	B	824	GLU	-1	-0.942	-0.962	38.186	-7.584	-7.584	0.000	0.000	0.000	0.000
121	B	825	LEU	0	-0.036	-0.016	32.697	-0.043	-0.043	0.000	0.000	0.000	0.000
122	B	826	VAL	0	0.000	0.008	37.025	-0.075	-0.075	0.000	0.000	0.000	0.000
123	B	827	ALA	0	0.043	0.016	39.079	-0.018	-0.018	0.000	0.000	0.000	0.000
124	B	828	LEU	0	0.006	0.017	35.340	0.023	0.023	0.000	0.000	0.000	0.000
125	B	829	LEU	0	0.049	0.000	32.753	-0.081	-0.081	0.000	0.000	0.000	0.000
126	B	830	LEU	0	-0.053	-0.020	36.793	-0.038	-0.038	0.000	0.000	0.000	0.000
127	B	831	GLN	0	-0.004	-0.004	39.958	-0.069	-0.069	0.000	0.000	0.000	0.000
128	B	832	HIS	0	-0.019	0.010	35.739	-0.019	-0.019	0.000	0.000	0.000	0.000
129	B	833	GLY	0	-0.006	0.000	36.760	-0.159	-0.159	0.000	0.000	0.000	0.000
130	B	834	ALA	0	-0.046	-0.030	35.667	-0.142	-0.142	0.000	0.000	0.000	0.000
131	B	835	SER	0	-0.066	-0.048	36.523	0.236	0.236	0.000	0.000	0.000	0.000
132	B	836	ILE	0	0.026	0.013	37.927	-0.200	-0.200	0.000	0.000	0.000	0.000
133	B	837	ASN	0	0.032	0.014	40.345	0.008	0.008	0.000	0.000	0.000	0.000
134	B	838	ALA	0	-0.027	0.001	35.269	-0.043	-0.043	0.000	0.000	0.000	0.000
135	B	839	SER	0	0.039	0.009	36.110	-0.018	-0.018	0.000	0.000	0.000	0.000
136	B	840	ASN	0	-0.023	-0.016	31.274	-0.067	-0.067	0.000	0.000	0.000	0.000
137	B	841	ASN	0	0.013	0.002	28.062	0.488	0.488	0.000	0.000	0.000	0.000
138	B	842	LYS	1	0.913	0.959	31.739	9.529	9.529	0.000	0.000	0.000	0.000
139	B	843	GLY	0	-0.010	-0.017	34.750	0.257	0.257	0.000	0.000	0.000	0.000
140	B	844	ASN	0	-0.065	-0.032	35.777	0.437	0.437	0.000	0.000	0.000	0.000
141	B	845	THR	0	0.051	0.029	36.209	-0.202	-0.202	0.000	0.000	0.000	0.000
142	B	846	ALA	0	0.043	-0.005	36.859	-0.037	-0.037	0.000	0.000	0.000	0.000
143	B	847	LEU	0	0.033	0.020	37.779	-0.008	-0.008	0.000	0.000	0.000	0.000
144	B	848	HIS	0	-0.017	-0.001	39.141	-0.050	-0.050	0.000	0.000	0.000	0.000
145	B	849	GLU	-1	-0.812	-0.913	34.619	-8.770	-8.770	0.000	0.000	0.000	0.000
146	B	850	ALA	0	-0.002	0.008	37.776	0.001	0.001	0.000	0.000	0.000	0.000
147	B	851	VAL	0	-0.035	-0.006	39.820	0.121	0.121	0.000	0.000	0.000	0.000
148	B	852	ILE	0	-0.052	-0.032	38.056	0.081	0.081	0.000	0.000	0.000	0.000
149	B	853	GLU	-1	-0.974	-0.992	35.413	-8.492	-8.492	0.000	0.000	0.000	0.000
150	B	854	LYS	1	0.883	0.951	39.160	7.192	7.192	0.000	0.000	0.000	0.000
151	B	855	HIS	0	0.040	0.041	36.587	0.314	0.314	0.000	0.000	0.000	0.000
152	B	856	VAL	0	0.020	-0.004	41.843	0.029	0.029	0.000	0.000	0.000	0.000
153	B	857	PHE	0	0.052	0.021	43.577	0.036	0.036	0.000	0.000	0.000	0.000
154	B	858	VAL	0	0.004	0.011	39.086	0.015	0.015	0.000	0.000	0.000	0.000
155	B	859	VAL	0	-0.024	-0.009	42.261	0.018	0.018	0.000	0.000	0.000	0.000
156	B	860	GLU	-1	-0.918	-0.966	44.641	-6.209	-6.209	0.000	0.000	0.000	0.000
157	B	861	LEU	0	-0.017	-0.007	42.869	0.070	0.070	0.000	0.000	0.000	0.000
158	B	862	LEU	0	-0.021	-0.024	40.105	-0.007	-0.007	0.000	0.000	0.000	0.000
159	B	863	LEU	0	-0.010	0.005	44.269	0.028	0.028	0.000	0.000	0.000	0.000
160	B	864	LEU	0	-0.003	0.017	47.819	0.080	0.080	0.000	0.000	0.000	0.000
161	B	865	HIS	0	-0.081	-0.041	44.947	0.062	0.062	0.000	0.000	0.000	0.000
162	B	866	GLY	0	-0.005	-0.003	46.601	-0.057	-0.057	0.000	0.000	0.000	0.000
163	B	867	ALA	0	-0.074	-0.037	43.709	-0.036	-0.036	0.000	0.000	0.000	0.000
164	B	868	SER	0	-0.027	-0.017	45.119	0.154	0.154	0.000	0.000	0.000	0.000
165	B	869	VAL	0	0.082	0.026	45.609	-0.140	-0.140	0.000	0.000	0.000	0.000
166	B	870	GLN	0	-0.042	-0.026	47.656	0.107	0.107	0.000	0.000	0.000	0.000
167	B	871	VAL	0	-0.035	-0.006	41.507	-0.028	-0.028	0.000	0.000	0.000	0.000
168	B	872	LEU	0	0.028	0.009	44.223	0.006	0.006	0.000	0.000	0.000	0.000
169	B	873	ASN	0	-0.025	0.003	39.240	-0.132	-0.132	0.000	0.000	0.000	0.000
170	B	874	LYS	1	0.933	0.930	34.382	9.108	9.108	0.000	0.000	0.000	0.000
171	B	875	ARG	1	0.857	0.934	38.396	7.819	7.819	0.000	0.000	0.000	0.000
172	B	876	GLN	0	-0.021	-0.007	42.125	0.211	0.211	0.000	0.000	0.000	0.000
173	B	877	ARG	1	0.975	1.006	41.298	7.365	7.365	0.000	0.000	0.000	0.000
174	B	878	THR	0	-0.044	-0.008	44.023	-0.134	-0.134	0.000	0.000	0.000	0.000
175	B	879	ALA	0	0.036	-0.001	44.230	-0.014	-0.014	0.000	0.000	0.000	0.000
176	B	880	VAL	0	0.099	0.047	45.184	-0.025	-0.025	0.000	0.000	0.000	0.000
177	B	881	ASP	-1	-0.820	-0.882	47.185	-6.595	-6.595	0.000	0.000	0.000	0.000
178	B	882	CYS	0	-0.122	-0.075	43.286	-0.210	-0.210	0.000	0.000	0.000	0.000
179	B	883	ALA	0	0.028	0.026	44.974	-0.108	-0.108	0.000	0.000	0.000	0.000
180	B	884	GLU	-1	-0.924	-0.972	47.344	-6.598	-6.598	0.000	0.000	0.000	0.000
181	B	885	GLN	0	0.015	0.000	49.377	0.125	0.125	0.000	0.000	0.000	0.000
182	B	886	ASN	0	-0.006	-0.013	52.938	-0.023	-0.023	0.000	0.000	0.000	0.000
183	B	887	SER	0	-0.004	0.016	49.646	-0.024	-0.024	0.000	0.000	0.000	0.000
184	B	888	LYS	1	1.023	1.006	50.634	5.900	5.900	0.000	0.000	0.000	0.000
185	B	889	ILE	0	0.016	0.000	45.081	0.038	0.038	0.000	0.000	0.000	0.000
186	B	890	MET	0	-0.022	0.001	49.350	0.012	0.012	0.000	0.000	0.000	0.000
187	B	891	GLU	-1	-0.958	-0.977	51.611	-5.495	-5.495	0.000	0.000	0.000	0.000
188	B	892	LEU	0	-0.034	-0.028	49.048	0.053	0.053	0.000	0.000	0.000	0.000
189	B	893	LEU	0	-0.062	-0.034	47.108	-0.011	-0.011	0.000	0.000	0.000	0.000
190	B	894	GLN	0	-0.033	0.006	51.201	-0.004	-0.004	0.000	0.000	0.000	0.000
191	B	895	VAL	0	-0.034	-0.004	53.461	0.063	0.063	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:665:LYS)