FMO DATABASE

FMODB ID: 7MGRK

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1916162.811734
FMO2-HF: Nuclear repulsion	1843688.794403
FMO2-HF: Total energy	-72474.017331
FMO2-MP2: Total energy	-72685.680915

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.
20.758	22.871	0.118	-0.859	-1.372	-0.002

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 : 0.976 / 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	0.038	0.019	3.105	-1.696	0.417	0.118	-0.859	-1.372	-0.002
4	B	668	ARG	1	0.893	0.950	5.820	26.483	26.483	0.000	0.000	0.000	0.000
5	B	669	GLU	-1	-0.767	-0.882	8.270	-17.505	-17.505	0.000	0.000	0.000	0.000
6	B	670	VAL	0	0.016	0.001	7.847	1.791	1.791	0.000	0.000	0.000	0.000
7	B	671	GLU	-1	-0.813	-0.890	9.972	-18.089	-18.089	0.000	0.000	0.000	0.000
8	B	672	LYS	1	0.794	0.900	11.686	19.706	19.706	0.000	0.000	0.000	0.000
9	B	673	LEU	0	0.028	0.020	13.635	1.035	1.035	0.000	0.000	0.000	0.000
10	B	674	LEU	0	0.005	-0.007	11.953	0.989	0.989	0.000	0.000	0.000	0.000
11	B	675	ARG	1	0.865	0.923	14.438	17.696	17.696	0.000	0.000	0.000	0.000
12	B	676	ALA	0	0.011	0.010	17.545	0.723	0.723	0.000	0.000	0.000	0.000
13	B	677	VAL	0	-0.040	-0.029	18.116	0.668	0.668	0.000	0.000	0.000	0.000
14	B	678	ALA	0	-0.022	-0.012	18.951	0.574	0.574	0.000	0.000	0.000	0.000
15	B	679	ASP	-1	-0.885	-0.961	20.812	-10.768	-10.768	0.000	0.000	0.000	0.000
16	B	680	GLY	0	-0.033	-0.017	23.222	0.489	0.489	0.000	0.000	0.000	0.000
17	B	681	ASP	-1	-0.833	-0.908	22.956	-11.070	-11.070	0.000	0.000	0.000	0.000
18	B	682	LEU	0	0.013	-0.015	23.180	-0.447	-0.447	0.000	0.000	0.000	0.000
19	B	683	GLU	-1	-0.784	-0.844	24.430	-10.229	-10.229	0.000	0.000	0.000	0.000
20	B	684	MET	0	0.007	0.008	19.739	-0.472	-0.472	0.000	0.000	0.000	0.000
21	B	685	VAL	0	-0.030	-0.022	19.601	-0.666	-0.666	0.000	0.000	0.000	0.000
22	B	686	ARG	1	0.752	0.839	20.210	9.791	9.791	0.000	0.000	0.000	0.000
23	B	687	TYR	0	-0.014	-0.011	19.477	-0.278	-0.278	0.000	0.000	0.000	0.000
24	B	688	LEU	0	-0.030	-0.021	15.609	-0.449	-0.449	0.000	0.000	0.000	0.000
25	B	689	LEU	0	-0.061	-0.023	15.819	-0.883	-0.883	0.000	0.000	0.000	0.000
26	B	690	GLU	-1	-0.934	-0.960	18.509	-13.242	-13.242	0.000	0.000	0.000	0.000
27	B	691	TRP	0	-0.063	-0.033	20.562	0.596	0.596	0.000	0.000	0.000	0.000
28	B	692	THR	0	-0.008	-0.004	23.931	0.398	0.398	0.000	0.000	0.000	0.000
29	B	733	SER	0	0.033	0.003	11.824	0.004	0.004	0.000	0.000	0.000	0.000
30	B	734	GLY	0	0.001	-0.003	10.112	-1.569	-1.569	0.000	0.000	0.000	0.000
31	B	735	LEU	0	-0.040	-0.001	10.543	-0.503	-0.503	0.000	0.000	0.000	0.000
32	B	736	GLY	0	0.088	0.022	12.512	0.811	0.811	0.000	0.000	0.000	0.000
33	B	737	VAL	0	-0.037	-0.018	14.699	-0.583	-0.583	0.000	0.000	0.000	0.000
34	B	738	ASN	0	-0.044	-0.031	15.627	0.335	0.335	0.000	0.000	0.000	0.000
35	B	739	VAL	0	-0.005	0.019	10.078	-0.625	-0.625	0.000	0.000	0.000	0.000
36	B	740	THR	0	-0.017	-0.016	9.764	1.002	1.002	0.000	0.000	0.000	0.000
37	B	741	SER	0	0.000	-0.025	8.572	-2.226	-2.226	0.000	0.000	0.000	0.000
38	B	742	GLN	0	-0.031	-0.025	5.794	1.237	1.237	0.000	0.000	0.000	0.000
39	B	743	ASP	-1	-0.788	-0.838	7.527	-20.201	-20.201	0.000	0.000	0.000	0.000
40	B	744	GLY	0	0.017	-0.006	10.569	1.524	1.524	0.000	0.000	0.000	0.000
41	B	745	SER	0	-0.050	-0.046	12.345	1.589	1.589	0.000	0.000	0.000	0.000
42	B	746	SER	0	0.002	-0.018	13.040	-0.761	-0.761	0.000	0.000	0.000	0.000
43	B	747	PRO	0	0.042	0.003	14.302	0.543	0.543	0.000	0.000	0.000	0.000
44	B	748	LEU	0	0.028	0.023	17.253	0.608	0.608	0.000	0.000	0.000	0.000
45	B	749	HIS	0	-0.006	0.011	17.304	0.227	0.227	0.000	0.000	0.000	0.000
46	B	750	VAL	0	0.025	0.022	15.683	0.494	0.494	0.000	0.000	0.000	0.000
47	B	751	ALA	0	0.034	0.014	18.921	0.454	0.454	0.000	0.000	0.000	0.000
48	B	752	ALA	0	-0.035	-0.024	22.141	0.519	0.519	0.000	0.000	0.000	0.000
49	B	753	LEU	0	0.003	-0.001	19.667	0.443	0.443	0.000	0.000	0.000	0.000
50	B	754	HIS	0	-0.039	-0.029	19.080	0.263	0.263	0.000	0.000	0.000	0.000
51	B	755	GLY	0	0.015	0.011	24.173	0.278	0.278	0.000	0.000	0.000	0.000
52	B	756	ARG	1	0.857	0.952	24.316	11.402	11.402	0.000	0.000	0.000	0.000
53	B	757	ALA	0	0.003	-0.023	26.631	-0.183	-0.183	0.000	0.000	0.000	0.000
54	B	758	ASP	-1	-0.888	-0.941	29.144	-9.283	-9.283	0.000	0.000	0.000	0.000
55	B	759	LEU	0	-0.008	0.002	22.587	-0.049	-0.049	0.000	0.000	0.000	0.000
56	B	760	ILE	0	-0.032	-0.004	24.583	-0.253	-0.253	0.000	0.000	0.000	0.000
57	B	761	PRO	0	0.057	0.013	26.320	-0.157	-0.157	0.000	0.000	0.000	0.000
58	B	762	LEU	0	-0.014	0.002	26.308	-0.036	-0.036	0.000	0.000	0.000	0.000
59	B	763	LEU	0	0.024	0.018	20.116	-0.292	-0.292	0.000	0.000	0.000	0.000
60	B	764	LEU	0	0.012	0.002	23.211	-0.227	-0.227	0.000	0.000	0.000	0.000
61	B	765	LYS	1	0.918	0.967	25.349	9.239	9.239	0.000	0.000	0.000	0.000
62	B	766	HIS	1	0.833	0.907	22.140	11.400	11.400	0.000	0.000	0.000	0.000
63	B	767	GLY	0	0.030	0.022	22.096	-0.393	-0.393	0.000	0.000	0.000	0.000
64	B	768	ALA	0	-0.031	0.007	20.282	-0.436	-0.436	0.000	0.000	0.000	0.000
65	B	769	ASN	0	0.036	0.005	19.300	1.050	1.050	0.000	0.000	0.000	0.000
66	B	770	ALA	0	0.054	0.008	21.376	-0.323	-0.323	0.000	0.000	0.000	0.000
67	B	771	GLY	0	-0.062	-0.021	23.319	0.230	0.230	0.000	0.000	0.000	0.000
68	B	772	ALA	0	-0.017	-0.006	17.739	-0.204	-0.204	0.000	0.000	0.000	0.000
69	B	773	ARG	1	0.791	0.883	17.934	13.307	13.307	0.000	0.000	0.000	0.000
70	B	774	ASN	0	0.026	0.010	15.164	-0.322	-0.322	0.000	0.000	0.000	0.000
71	B	775	ALA	0	0.034	0.009	13.586	0.374	0.374	0.000	0.000	0.000	0.000
72	B	776	ASP	-1	-0.855	-0.907	15.462	-14.576	-14.576	0.000	0.000	0.000	0.000
73	B	777	GLN	0	-0.058	-0.035	17.691	1.492	1.492	0.000	0.000	0.000	0.000
74	B	778	ALA	0	0.026	0.024	20.129	0.698	0.698	0.000	0.000	0.000	0.000
75	B	779	VAL	0	-0.012	-0.005	20.050	-0.581	-0.581	0.000	0.000	0.000	0.000
76	B	780	PRO	0	0.014	-0.002	20.755	0.280	0.280	0.000	0.000	0.000	0.000
77	B	781	LEU	0	0.044	0.024	22.819	0.216	0.216	0.000	0.000	0.000	0.000
78	B	782	HIS	0	-0.019	-0.009	24.056	0.098	0.098	0.000	0.000	0.000	0.000
79	B	783	LEU	0	0.014	0.014	19.602	0.240	0.240	0.000	0.000	0.000	0.000
80	B	784	ALA	0	0.007	0.004	24.296	0.218	0.218	0.000	0.000	0.000	0.000
81	B	785	CYS	0	-0.069	-0.031	27.085	0.411	0.411	0.000	0.000	0.000	0.000
82	B	786	GLN	0	-0.020	-0.014	23.602	0.073	0.073	0.000	0.000	0.000	0.000
83	B	787	GLN	0	-0.018	0.006	25.157	0.375	0.375	0.000	0.000	0.000	0.000
84	B	788	GLY	0	0.059	0.044	28.940	0.208	0.208	0.000	0.000	0.000	0.000
85	B	789	HIS	0	-0.004	0.008	26.627	0.563	0.563	0.000	0.000	0.000	0.000
86	B	790	PHE	0	0.039	0.002	30.965	-0.129	-0.129	0.000	0.000	0.000	0.000
87	B	791	GLN	0	0.049	0.017	32.803	-0.033	-0.033	0.000	0.000	0.000	0.000
88	B	792	VAL	0	-0.013	0.020	26.650	-0.056	-0.056	0.000	0.000	0.000	0.000
89	B	793	VAL	0	0.001	-0.009	29.679	-0.117	-0.117	0.000	0.000	0.000	0.000
90	B	794	LYS	1	0.889	0.924	31.065	7.807	7.807	0.000	0.000	0.000	0.000
91	B	795	CYS	0	0.015	0.010	30.282	0.027	0.027	0.000	0.000	0.000	0.000
92	B	796	LEU	0	-0.015	0.003	25.524	-0.111	-0.111	0.000	0.000	0.000	0.000
93	B	797	LEU	0	-0.036	-0.020	29.591	-0.029	-0.029	0.000	0.000	0.000	0.000
94	B	798	ASP	-1	-0.794	-0.871	32.642	-7.925	-7.925	0.000	0.000	0.000	0.000
95	B	799	SER	0	-0.073	-0.034	29.891	0.123	0.123	0.000	0.000	0.000	0.000
96	B	800	ASN	0	-0.005	0.001	30.526	-0.207	-0.207	0.000	0.000	0.000	0.000
97	B	801	ALA	0	0.009	0.008	28.218	-0.192	-0.192	0.000	0.000	0.000	0.000
98	B	802	LYS	1	0.840	0.906	29.034	9.472	9.472	0.000	0.000	0.000	0.000
99	B	803	PRO	0	0.078	0.038	29.647	-0.354	-0.354	0.000	0.000	0.000	0.000
100	B	804	ASN	0	-0.038	-0.005	31.504	-0.081	-0.081	0.000	0.000	0.000	0.000
101	B	805	LYS	1	0.943	0.965	25.910	10.766	10.766	0.000	0.000	0.000	0.000
102	B	806	LYS	1	0.925	0.967	27.746	9.427	9.427	0.000	0.000	0.000	0.000
103	B	807	ASP	-1	-0.719	-0.793	23.169	-11.720	-11.720	0.000	0.000	0.000	0.000
104	B	808	LEU	0	0.043	0.004	19.574	0.477	0.477	0.000	0.000	0.000	0.000
105	B	809	SER	0	-0.071	-0.042	23.965	0.362	0.362	0.000	0.000	0.000	0.000
106	B	810	GLY	0	0.011	-0.007	26.678	0.484	0.484	0.000	0.000	0.000	0.000
107	B	811	ASN	0	0.018	0.002	27.739	0.735	0.735	0.000	0.000	0.000	0.000
108	B	812	THR	0	0.027	0.010	28.164	-0.268	-0.268	0.000	0.000	0.000	0.000
109	B	813	PRO	0	0.030	0.005	28.307	0.074	0.074	0.000	0.000	0.000	0.000
110	B	814	LEU	0	0.059	0.038	30.316	0.065	0.065	0.000	0.000	0.000	0.000
111	B	815	ILE	0	-0.016	-0.001	32.165	0.157	0.157	0.000	0.000	0.000	0.000
112	B	816	TYR	0	-0.054	-0.053	25.503	0.045	0.045	0.000	0.000	0.000	0.000
113	B	817	ALA	0	0.029	0.020	31.193	0.080	0.080	0.000	0.000	0.000	0.000
114	B	818	CYS	0	-0.068	-0.029	33.601	0.230	0.230	0.000	0.000	0.000	0.000
115	B	819	SER	0	-0.021	-0.015	32.749	0.053	0.053	0.000	0.000	0.000	0.000
116	B	820	GLY	0	0.026	0.006	32.995	0.011	0.011	0.000	0.000	0.000	0.000
117	B	821	GLY	0	0.029	0.018	33.792	0.064	0.064	0.000	0.000	0.000	0.000
118	B	822	HIS	0	-0.026	0.003	31.447	0.411	0.411	0.000	0.000	0.000	0.000
119	B	823	HIS	0	-0.025	-0.042	36.364	0.058	0.058	0.000	0.000	0.000	0.000
120	B	824	GLU	-1	-0.882	-0.936	38.283	-7.488	-7.488	0.000	0.000	0.000	0.000
121	B	825	LEU	0	-0.048	-0.023	32.517	-0.023	-0.023	0.000	0.000	0.000	0.000
122	B	826	VAL	0	-0.022	-0.002	36.756	-0.059	-0.059	0.000	0.000	0.000	0.000
123	B	827	ALA	0	0.054	0.022	38.953	-0.011	-0.011	0.000	0.000	0.000	0.000
124	B	828	LEU	0	-0.002	0.009	35.102	0.016	0.016	0.000	0.000	0.000	0.000
125	B	829	LEU	0	0.011	-0.016	32.547	-0.095	-0.095	0.000	0.000	0.000	0.000
126	B	830	LEU	0	-0.037	-0.016	36.619	-0.044	-0.044	0.000	0.000	0.000	0.000
127	B	831	GLN	0	-0.023	-0.008	39.880	-0.047	-0.047	0.000	0.000	0.000	0.000
128	B	832	HIS	0	-0.032	-0.008	35.857	0.037	0.037	0.000	0.000	0.000	0.000
129	B	833	GLY	0	0.010	0.011	36.831	-0.179	-0.179	0.000	0.000	0.000	0.000
130	B	834	ALA	0	-0.063	-0.030	35.646	-0.138	-0.138	0.000	0.000	0.000	0.000
131	B	835	SER	0	-0.011	-0.034	36.384	0.266	0.266	0.000	0.000	0.000	0.000
132	B	836	ILE	0	0.006	0.007	37.847	-0.175	-0.175	0.000	0.000	0.000	0.000
133	B	837	ASN	0	0.010	0.013	40.155	0.031	0.031	0.000	0.000	0.000	0.000
134	B	838	ALA	0	-0.030	-0.005	35.284	-0.027	-0.027	0.000	0.000	0.000	0.000
135	B	839	SER	0	0.022	0.003	35.806	-0.022	-0.022	0.000	0.000	0.000	0.000
136	B	840	ASN	0	-0.043	-0.029	30.949	-0.102	-0.102	0.000	0.000	0.000	0.000
137	B	841	ASN	0	0.001	-0.007	27.813	0.495	0.495	0.000	0.000	0.000	0.000
138	B	842	LYS	1	0.852	0.914	31.798	9.053	9.053	0.000	0.000	0.000	0.000
139	B	843	GLY	0	-0.017	-0.011	34.486	0.253	0.253	0.000	0.000	0.000	0.000
140	B	844	ASN	0	-0.057	-0.036	35.706	0.330	0.330	0.000	0.000	0.000	0.000
141	B	845	THR	0	0.043	-0.010	35.958	-0.227	-0.227	0.000	0.000	0.000	0.000
142	B	846	ALA	0	0.032	0.000	36.736	-0.064	-0.064	0.000	0.000	0.000	0.000
143	B	847	LEU	0	0.052	0.027	37.649	-0.005	-0.005	0.000	0.000	0.000	0.000
144	B	848	HIS	0	-0.002	0.009	39.043	-0.073	-0.073	0.000	0.000	0.000	0.000
145	B	849	GLU	-1	-0.730	-0.834	34.041	-8.724	-8.724	0.000	0.000	0.000	0.000
146	B	850	ALA	0	-0.005	0.007	37.689	0.006	0.006	0.000	0.000	0.000	0.000
147	B	851	VAL	0	-0.026	-0.006	39.847	0.104	0.104	0.000	0.000	0.000	0.000
148	B	852	ILE	0	-0.064	-0.037	38.331	0.083	0.083	0.000	0.000	0.000	0.000
149	B	853	GLU	-1	-0.960	-0.984	35.524	-8.408	-8.408	0.000	0.000	0.000	0.000
150	B	854	LYS	1	0.779	0.885	38.885	7.060	7.060	0.000	0.000	0.000	0.000
151	B	855	HIS	0	0.063	0.052	36.428	0.325	0.325	0.000	0.000	0.000	0.000
152	B	856	VAL	0	0.010	-0.010	41.643	0.026	0.026	0.000	0.000	0.000	0.000
153	B	857	PHE	0	0.059	0.026	43.538	0.056	0.056	0.000	0.000	0.000	0.000
154	B	858	VAL	0	-0.005	0.016	38.955	0.015	0.015	0.000	0.000	0.000	0.000
155	B	859	VAL	0	-0.022	-0.010	42.127	0.015	0.015	0.000	0.000	0.000	0.000
156	B	860	GLU	-1	-0.869	-0.946	44.550	-6.047	-6.047	0.000	0.000	0.000	0.000
157	B	861	LEU	0	0.002	0.002	42.768	0.079	0.079	0.000	0.000	0.000	0.000
158	B	862	LEU	0	-0.014	-0.010	40.060	0.015	0.015	0.000	0.000	0.000	0.000
159	B	863	LEU	0	-0.021	-0.008	44.182	0.028	0.028	0.000	0.000	0.000	0.000
160	B	864	LEU	0	-0.025	0.003	47.783	0.093	0.093	0.000	0.000	0.000	0.000
161	B	865	HIS	0	-0.080	-0.050	44.728	0.030	0.030	0.000	0.000	0.000	0.000
162	B	866	GLY	0	0.001	0.006	46.274	-0.059	-0.059	0.000	0.000	0.000	0.000
163	B	867	ALA	0	-0.056	-0.028	43.551	-0.056	-0.056	0.000	0.000	0.000	0.000
164	B	868	SER	0	-0.008	-0.012	45.003	0.154	0.154	0.000	0.000	0.000	0.000
165	B	869	VAL	0	0.069	0.020	45.472	-0.148	-0.148	0.000	0.000	0.000	0.000
166	B	870	GLN	0	-0.027	-0.016	47.758	0.030	0.030	0.000	0.000	0.000	0.000
167	B	871	VAL	0	-0.028	-0.004	41.457	-0.011	-0.011	0.000	0.000	0.000	0.000
168	B	872	LEU	0	0.023	0.017	44.124	-0.026	-0.026	0.000	0.000	0.000	0.000
169	B	873	ASN	0	-0.027	-0.008	39.011	-0.084	-0.084	0.000	0.000	0.000	0.000
170	B	874	LYS	1	0.913	0.925	33.394	9.095	9.095	0.000	0.000	0.000	0.000
171	B	875	ARG	1	0.872	0.949	37.662	7.859	7.859	0.000	0.000	0.000	0.000
172	B	876	GLN	0	-0.031	-0.024	41.580	0.229	0.229	0.000	0.000	0.000	0.000
173	B	877	ARG	1	0.936	0.990	42.011	7.160	7.160	0.000	0.000	0.000	0.000
174	B	878	THR	0	-0.008	-0.024	43.804	-0.148	-0.148	0.000	0.000	0.000	0.000
175	B	879	ALA	0	0.030	0.005	44.378	-0.078	-0.078	0.000	0.000	0.000	0.000
176	B	880	VAL	0	0.070	0.039	45.323	-0.014	-0.014	0.000	0.000	0.000	0.000
177	B	881	ASP	-1	-0.811	-0.876	47.187	-6.551	-6.551	0.000	0.000	0.000	0.000
178	B	882	CYS	0	-0.099	-0.054	43.260	-0.172	-0.172	0.000	0.000	0.000	0.000
179	B	883	ALA	0	0.035	0.030	44.801	-0.115	-0.115	0.000	0.000	0.000	0.000
180	B	884	GLU	-1	-0.804	-0.895	46.451	-6.651	-6.651	0.000	0.000	0.000	0.000
181	B	885	GLN	0	0.046	0.030	49.215	0.058	0.058	0.000	0.000	0.000	0.000
182	B	886	ASN	0	-0.036	-0.035	52.894	-0.015	-0.015	0.000	0.000	0.000	0.000
183	B	887	SER	0	-0.006	0.007	49.900	0.008	0.008	0.000	0.000	0.000	0.000
184	B	888	LYS	1	0.915	0.956	50.653	5.872	5.872	0.000	0.000	0.000	0.000
185	B	889	ILE	0	0.009	0.005	44.940	0.011	0.011	0.000	0.000	0.000	0.000
186	B	890	MET	0	-0.017	-0.002	49.090	0.006	0.006	0.000	0.000	0.000	0.000
187	B	891	GLU	-1	-0.896	-0.943	51.454	-5.555	-5.555	0.000	0.000	0.000	0.000
188	B	892	LEU	0	-0.027	-0.013	49.041	0.055	0.055	0.000	0.000	0.000	0.000
189	B	893	LEU	0	-0.049	-0.025	46.968	0.003	0.003	0.000	0.000	0.000	0.000
190	B	894	GLN	0	-0.083	-0.037	51.143	0.068	0.068	0.000	0.000	0.000	0.000
191	B	895	VAL	0	-0.054	-0.012	53.091	0.102	0.102	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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