FMO DATABASE

FMODB ID: M937Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1916009.302281
FMO2-HF: Nuclear repulsion	1843536.148168
FMO2-HF: Total energy	-72473.154113
FMO2-MP2: Total energy	-72684.986433

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.
18.752	21.452	0.258	-1.199	-1.759	-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 : 0.978 / 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	0.012	0.007	2.879	-1.196	1.504	0.258	-1.199	-1.759	-0.004
4	B	668	ARG	1	0.969	0.990	5.605	25.086	25.086	0.000	0.000	0.000	0.000
5	B	669	GLU	-1	-0.799	-0.902	8.292	-17.301	-17.301	0.000	0.000	0.000	0.000
6	B	670	VAL	0	0.019	0.006	7.339	1.619	1.619	0.000	0.000	0.000	0.000
7	B	671	GLU	-1	-0.799	-0.892	9.586	-17.951	-17.951	0.000	0.000	0.000	0.000
8	B	672	LYS	1	0.777	0.885	11.538	19.374	19.374	0.000	0.000	0.000	0.000
9	B	673	LEU	0	0.024	0.014	13.240	1.099	1.099	0.000	0.000	0.000	0.000
10	B	674	LEU	0	-0.018	-0.008	12.197	1.060	1.060	0.000	0.000	0.000	0.000
11	B	675	ARG	1	0.872	0.931	14.161	17.627	17.627	0.000	0.000	0.000	0.000
12	B	676	ALA	0	0.023	0.013	17.419	0.740	0.740	0.000	0.000	0.000	0.000
13	B	677	VAL	0	-0.029	-0.030	17.590	0.634	0.634	0.000	0.000	0.000	0.000
14	B	678	ALA	0	-0.016	0.003	19.137	0.623	0.623	0.000	0.000	0.000	0.000
15	B	679	ASP	-1	-0.907	-0.950	20.928	-10.891	-10.891	0.000	0.000	0.000	0.000
16	B	680	GLY	0	-0.069	-0.035	23.130	0.475	0.475	0.000	0.000	0.000	0.000
17	B	681	ASP	-1	-0.854	-0.923	22.676	-10.945	-10.945	0.000	0.000	0.000	0.000
18	B	682	LEU	0	0.027	-0.004	23.054	-0.398	-0.398	0.000	0.000	0.000	0.000
19	B	683	GLU	-1	-0.771	-0.853	24.273	-10.091	-10.091	0.000	0.000	0.000	0.000
20	B	684	MET	0	0.014	0.019	19.764	-0.495	-0.495	0.000	0.000	0.000	0.000
21	B	685	VAL	0	-0.048	-0.028	19.324	-0.569	-0.569	0.000	0.000	0.000	0.000
22	B	686	ARG	1	0.781	0.848	20.000	9.696	9.696	0.000	0.000	0.000	0.000
23	B	687	TYR	0	-0.023	-0.009	19.856	-0.246	-0.246	0.000	0.000	0.000	0.000
24	B	688	LEU	0	-0.026	-0.026	15.884	-0.422	-0.422	0.000	0.000	0.000	0.000
25	B	689	LEU	0	-0.052	-0.027	15.564	-0.651	-0.651	0.000	0.000	0.000	0.000
26	B	690	GLU	-1	-0.970	-0.962	18.347	-13.330	-13.330	0.000	0.000	0.000	0.000
27	B	691	TRP	0	-0.062	-0.034	20.397	0.540	0.540	0.000	0.000	0.000	0.000
28	B	692	THR	0	0.003	0.000	24.017	0.192	0.192	0.000	0.000	0.000	0.000
29	B	733	SER	0	0.029	0.002	12.051	0.106	0.106	0.000	0.000	0.000	0.000
30	B	734	GLY	0	-0.003	-0.008	10.563	-1.423	-1.423	0.000	0.000	0.000	0.000
31	B	735	LEU	0	-0.028	0.004	10.366	-0.650	-0.650	0.000	0.000	0.000	0.000
32	B	736	GLY	0	0.077	0.022	12.334	0.787	0.787	0.000	0.000	0.000	0.000
33	B	737	VAL	0	-0.039	-0.021	14.505	-0.446	-0.446	0.000	0.000	0.000	0.000
34	B	738	ASN	0	-0.048	-0.040	15.239	0.180	0.180	0.000	0.000	0.000	0.000
35	B	739	VAL	0	-0.009	0.021	9.661	-0.496	-0.496	0.000	0.000	0.000	0.000
36	B	740	THR	0	-0.036	0.025	8.966	0.945	0.945	0.000	0.000	0.000	0.000
37	B	741	SER	0	0.016	-0.027	8.075	-2.085	-2.085	0.000	0.000	0.000	0.000
38	B	742	GLN	0	-0.025	-0.022	5.707	1.200	1.200	0.000	0.000	0.000	0.000
39	B	743	ASP	-1	-0.790	-0.855	7.634	-20.424	-20.424	0.000	0.000	0.000	0.000
40	B	744	GLY	0	0.023	-0.028	10.700	1.243	1.243	0.000	0.000	0.000	0.000
41	B	745	SER	0	-0.065	-0.060	12.531	1.591	1.591	0.000	0.000	0.000	0.000
42	B	746	SER	0	0.002	-0.005	12.749	-0.686	-0.686	0.000	0.000	0.000	0.000
43	B	747	PRO	0	0.071	0.011	14.149	0.522	0.522	0.000	0.000	0.000	0.000
44	B	748	LEU	0	0.024	0.026	16.985	0.593	0.593	0.000	0.000	0.000	0.000
45	B	749	HIS	0	0.015	0.018	17.224	0.222	0.222	0.000	0.000	0.000	0.000
46	B	750	VAL	0	0.024	0.030	16.046	0.490	0.490	0.000	0.000	0.000	0.000
47	B	751	ALA	0	0.047	0.010	19.148	0.457	0.457	0.000	0.000	0.000	0.000
48	B	752	ALA	0	-0.046	-0.005	22.137	0.558	0.558	0.000	0.000	0.000	0.000
49	B	753	LEU	0	-0.014	-0.012	19.811	0.449	0.449	0.000	0.000	0.000	0.000
50	B	754	HIS	0	-0.030	-0.031	19.413	0.241	0.241	0.000	0.000	0.000	0.000
51	B	755	GLY	0	0.011	0.018	24.503	0.322	0.322	0.000	0.000	0.000	0.000
52	B	756	ARG	1	0.827	0.899	24.068	11.261	11.261	0.000	0.000	0.000	0.000
53	B	757	ALA	0	0.020	-0.011	26.479	-0.141	-0.141	0.000	0.000	0.000	0.000
54	B	758	ASP	-1	-0.887	-0.941	29.075	-9.070	-9.070	0.000	0.000	0.000	0.000
55	B	759	LEU	0	-0.007	-0.003	22.349	-0.056	-0.056	0.000	0.000	0.000	0.000
56	B	760	ILE	0	-0.027	-0.003	24.140	-0.249	-0.249	0.000	0.000	0.000	0.000
57	B	761	PRO	0	0.062	0.025	25.887	-0.171	-0.171	0.000	0.000	0.000	0.000
58	B	762	LEU	0	0.002	0.012	25.743	-0.050	-0.050	0.000	0.000	0.000	0.000
59	B	763	LEU	0	0.029	0.025	19.751	-0.230	-0.230	0.000	0.000	0.000	0.000
60	B	764	LEU	0	0.010	-0.004	23.010	-0.215	-0.215	0.000	0.000	0.000	0.000
61	B	765	LYS	1	0.917	0.964	25.031	9.187	9.187	0.000	0.000	0.000	0.000
62	B	766	HIS	1	0.793	0.889	22.114	11.135	11.135	0.000	0.000	0.000	0.000
63	B	767	GLY	0	0.060	0.037	21.879	-0.391	-0.391	0.000	0.000	0.000	0.000
64	B	768	ALA	0	-0.024	0.001	19.720	-0.463	-0.463	0.000	0.000	0.000	0.000
65	B	769	ASN	0	0.017	0.002	18.950	1.008	1.008	0.000	0.000	0.000	0.000
66	B	770	ALA	0	0.046	-0.001	20.645	-0.337	-0.337	0.000	0.000	0.000	0.000
67	B	771	GLY	0	-0.058	-0.030	22.819	0.137	0.137	0.000	0.000	0.000	0.000
68	B	772	ALA	0	-0.003	0.002	17.118	-0.202	-0.202	0.000	0.000	0.000	0.000
69	B	773	ARG	1	0.793	0.887	17.978	13.007	13.007	0.000	0.000	0.000	0.000
70	B	774	ASN	0	0.048	0.011	15.376	-0.389	-0.389	0.000	0.000	0.000	0.000
71	B	775	ALA	0	0.042	0.014	13.556	0.324	0.324	0.000	0.000	0.000	0.000
72	B	776	ASP	-1	-0.856	-0.910	15.615	-14.843	-14.843	0.000	0.000	0.000	0.000
73	B	777	GLN	0	-0.066	-0.046	17.810	1.384	1.384	0.000	0.000	0.000	0.000
74	B	778	ALA	0	0.040	0.039	20.060	0.807	0.807	0.000	0.000	0.000	0.000
75	B	779	VAL	0	-0.038	-0.015	20.124	-0.535	-0.535	0.000	0.000	0.000	0.000
76	B	780	PRO	0	0.049	0.012	20.427	0.209	0.209	0.000	0.000	0.000	0.000
77	B	781	LEU	0	0.003	0.008	22.731	0.215	0.215	0.000	0.000	0.000	0.000
78	B	782	HIS	0	0.010	0.005	24.172	0.057	0.057	0.000	0.000	0.000	0.000
79	B	783	LEU	0	0.014	0.031	20.012	0.241	0.241	0.000	0.000	0.000	0.000
80	B	784	ALA	0	0.042	0.018	24.673	0.232	0.232	0.000	0.000	0.000	0.000
81	B	785	CYS	0	-0.074	-0.034	27.294	0.438	0.438	0.000	0.000	0.000	0.000
82	B	786	GLN	0	-0.031	-0.027	23.909	0.072	0.072	0.000	0.000	0.000	0.000
83	B	787	GLN	0	-0.034	-0.012	25.497	0.363	0.363	0.000	0.000	0.000	0.000
84	B	788	GLY	0	0.026	0.035	29.013	0.199	0.199	0.000	0.000	0.000	0.000
85	B	789	HIS	0	-0.003	0.004	27.086	0.535	0.535	0.000	0.000	0.000	0.000
86	B	790	PHE	0	0.057	0.014	31.335	-0.126	-0.126	0.000	0.000	0.000	0.000
87	B	791	GLN	0	0.046	0.011	32.780	-0.088	-0.088	0.000	0.000	0.000	0.000
88	B	792	VAL	0	0.005	0.032	26.781	-0.054	-0.054	0.000	0.000	0.000	0.000
89	B	793	VAL	0	0.020	0.006	29.686	-0.136	-0.136	0.000	0.000	0.000	0.000
90	B	794	LYS	1	0.870	0.921	31.062	7.793	7.793	0.000	0.000	0.000	0.000
91	B	795	CYS	0	0.014	0.006	30.005	0.032	0.032	0.000	0.000	0.000	0.000
92	B	796	LEU	0	0.004	-0.002	25.267	-0.111	-0.111	0.000	0.000	0.000	0.000
93	B	797	LEU	0	-0.074	-0.029	29.334	-0.041	-0.041	0.000	0.000	0.000	0.000
94	B	798	ASP	-1	-0.807	-0.890	32.373	-7.945	-7.945	0.000	0.000	0.000	0.000
95	B	799	SER	0	-0.084	-0.030	29.154	0.059	0.059	0.000	0.000	0.000	0.000
96	B	800	ASN	0	0.003	-0.002	29.963	-0.182	-0.182	0.000	0.000	0.000	0.000
97	B	801	ALA	0	0.003	0.001	27.639	-0.215	-0.215	0.000	0.000	0.000	0.000
98	B	802	LYS	1	0.813	0.888	28.495	9.474	9.474	0.000	0.000	0.000	0.000
99	B	803	PRO	0	0.068	0.042	29.281	-0.349	-0.349	0.000	0.000	0.000	0.000
100	B	804	ASN	0	-0.039	-0.008	31.656	-0.024	-0.024	0.000	0.000	0.000	0.000
101	B	805	LYS	1	0.932	0.966	25.268	10.839	10.839	0.000	0.000	0.000	0.000
102	B	806	LYS	1	0.920	0.955	27.777	9.459	9.459	0.000	0.000	0.000	0.000
103	B	807	ASP	-1	-0.720	-0.789	23.170	-11.857	-11.857	0.000	0.000	0.000	0.000
104	B	808	LEU	0	0.076	0.028	19.839	0.504	0.504	0.000	0.000	0.000	0.000
105	B	809	SER	0	-0.087	-0.040	24.173	0.383	0.383	0.000	0.000	0.000	0.000
106	B	810	GLY	0	0.010	-0.028	26.830	0.472	0.472	0.000	0.000	0.000	0.000
107	B	811	ASN	0	0.024	0.008	27.957	0.776	0.776	0.000	0.000	0.000	0.000
108	B	812	THR	0	0.019	0.007	28.409	-0.277	-0.277	0.000	0.000	0.000	0.000
109	B	813	PRO	0	0.054	0.016	28.422	0.053	0.053	0.000	0.000	0.000	0.000
110	B	814	LEU	0	0.035	0.030	30.516	0.055	0.055	0.000	0.000	0.000	0.000
111	B	815	ILE	0	-0.015	-0.009	32.377	0.152	0.152	0.000	0.000	0.000	0.000
112	B	816	TYR	0	-0.054	-0.043	25.502	0.105	0.105	0.000	0.000	0.000	0.000
113	B	817	ALA	0	0.018	0.014	31.186	0.067	0.067	0.000	0.000	0.000	0.000
114	B	818	CYS	0	-0.052	-0.014	33.494	0.240	0.240	0.000	0.000	0.000	0.000
115	B	819	SER	0	-0.031	-0.016	32.739	0.039	0.039	0.000	0.000	0.000	0.000
116	B	820	GLY	0	0.021	0.003	33.025	0.059	0.059	0.000	0.000	0.000	0.000
117	B	821	GLY	0	0.001	-0.003	33.866	0.070	0.070	0.000	0.000	0.000	0.000
118	B	822	HIS	0	-0.011	-0.010	31.532	0.405	0.405	0.000	0.000	0.000	0.000
119	B	823	HIS	0	0.020	-0.013	36.558	0.010	0.010	0.000	0.000	0.000	0.000
120	B	824	GLU	-1	-0.932	-0.957	38.187	-7.447	-7.447	0.000	0.000	0.000	0.000
121	B	825	LEU	0	-0.031	-0.015	32.680	-0.044	-0.044	0.000	0.000	0.000	0.000
122	B	826	VAL	0	-0.014	-0.002	36.970	-0.075	-0.075	0.000	0.000	0.000	0.000
123	B	827	ALA	0	0.041	0.019	39.058	-0.023	-0.023	0.000	0.000	0.000	0.000
124	B	828	LEU	0	0.013	0.016	35.260	0.013	0.013	0.000	0.000	0.000	0.000
125	B	829	LEU	0	0.044	0.000	32.627	-0.081	-0.081	0.000	0.000	0.000	0.000
126	B	830	LEU	0	-0.064	-0.024	36.702	-0.043	-0.043	0.000	0.000	0.000	0.000
127	B	831	GLN	0	0.001	-0.004	39.862	-0.067	-0.067	0.000	0.000	0.000	0.000
128	B	832	HIS	0	-0.015	0.012	35.596	0.003	0.003	0.000	0.000	0.000	0.000
129	B	833	GLY	0	-0.008	0.002	36.668	-0.159	-0.159	0.000	0.000	0.000	0.000
130	B	834	ALA	0	-0.051	-0.029	35.536	-0.145	-0.145	0.000	0.000	0.000	0.000
131	B	835	SER	0	-0.051	-0.037	36.434	0.263	0.263	0.000	0.000	0.000	0.000
132	B	836	ILE	0	0.033	0.014	37.875	-0.198	-0.198	0.000	0.000	0.000	0.000
133	B	837	ASN	0	0.014	0.004	40.335	0.033	0.033	0.000	0.000	0.000	0.000
134	B	838	ALA	0	-0.024	0.004	35.249	-0.044	-0.044	0.000	0.000	0.000	0.000
135	B	839	SER	0	0.035	0.001	36.101	-0.008	-0.008	0.000	0.000	0.000	0.000
136	B	840	ASN	0	-0.047	-0.035	31.252	-0.112	-0.112	0.000	0.000	0.000	0.000
137	B	841	ASN	0	0.024	0.015	28.094	0.476	0.476	0.000	0.000	0.000	0.000
138	B	842	LYS	1	0.853	0.916	32.114	9.175	9.175	0.000	0.000	0.000	0.000
139	B	843	GLY	0	-0.019	-0.021	34.707	0.257	0.257	0.000	0.000	0.000	0.000
140	B	844	ASN	0	-0.050	-0.025	35.745	0.420	0.420	0.000	0.000	0.000	0.000
141	B	845	THR	0	0.051	0.018	36.201	-0.201	-0.201	0.000	0.000	0.000	0.000
142	B	846	ALA	0	0.034	0.005	36.844	-0.034	-0.034	0.000	0.000	0.000	0.000
143	B	847	LEU	0	0.044	0.022	37.771	-0.008	-0.008	0.000	0.000	0.000	0.000
144	B	848	HIS	0	-0.008	0.005	39.131	-0.065	-0.065	0.000	0.000	0.000	0.000
145	B	849	GLU	-1	-0.737	-0.850	34.519	-8.713	-8.713	0.000	0.000	0.000	0.000
146	B	850	ALA	0	0.003	0.012	37.771	-0.002	-0.002	0.000	0.000	0.000	0.000
147	B	851	VAL	0	-0.027	-0.003	39.815	0.118	0.118	0.000	0.000	0.000	0.000
148	B	852	ILE	0	-0.061	-0.034	37.998	0.076	0.076	0.000	0.000	0.000	0.000
149	B	853	GLU	-1	-0.970	-0.991	35.674	-8.358	-8.358	0.000	0.000	0.000	0.000
150	B	854	LYS	1	0.781	0.890	39.157	7.033	7.033	0.000	0.000	0.000	0.000
151	B	855	HIS	0	0.052	0.046	36.626	0.301	0.301	0.000	0.000	0.000	0.000
152	B	856	VAL	0	0.027	-0.004	41.839	0.028	0.028	0.000	0.000	0.000	0.000
153	B	857	PHE	0	0.040	0.019	43.538	0.040	0.040	0.000	0.000	0.000	0.000
154	B	858	VAL	0	0.007	0.011	39.021	0.015	0.015	0.000	0.000	0.000	0.000
155	B	859	VAL	0	-0.026	-0.009	42.255	0.017	0.017	0.000	0.000	0.000	0.000
156	B	860	GLU	-1	-0.890	-0.959	44.634	-6.100	-6.100	0.000	0.000	0.000	0.000
157	B	861	LEU	0	-0.013	0.002	42.681	0.070	0.070	0.000	0.000	0.000	0.000
158	B	862	LEU	0	-0.011	-0.013	40.104	-0.008	-0.008	0.000	0.000	0.000	0.000
159	B	863	LEU	0	-0.011	0.003	44.261	0.027	0.027	0.000	0.000	0.000	0.000
160	B	864	LEU	0	-0.003	0.018	47.811	0.079	0.079	0.000	0.000	0.000	0.000
161	B	865	HIS	0	-0.099	-0.054	44.899	0.057	0.057	0.000	0.000	0.000	0.000
162	B	866	GLY	0	-0.006	-0.004	46.511	-0.056	-0.056	0.000	0.000	0.000	0.000
163	B	867	ALA	0	-0.074	-0.034	43.748	-0.038	-0.038	0.000	0.000	0.000	0.000
164	B	868	SER	0	-0.019	-0.016	45.119	0.150	0.150	0.000	0.000	0.000	0.000
165	B	869	VAL	0	0.066	0.019	45.600	-0.134	-0.134	0.000	0.000	0.000	0.000
166	B	870	GLN	0	-0.036	-0.022	47.638	0.079	0.079	0.000	0.000	0.000	0.000
167	B	871	VAL	0	-0.021	0.003	41.415	-0.030	-0.030	0.000	0.000	0.000	0.000
168	B	872	LEU	0	0.024	0.010	44.216	0.008	0.008	0.000	0.000	0.000	0.000
169	B	873	ASN	0	-0.043	-0.017	39.249	-0.101	-0.101	0.000	0.000	0.000	0.000
170	B	874	LYS	1	0.907	0.919	34.015	9.044	9.044	0.000	0.000	0.000	0.000
171	B	875	ARG	1	0.883	0.949	38.006	7.803	7.803	0.000	0.000	0.000	0.000
172	B	876	GLN	0	-0.030	-0.014	41.905	0.213	0.213	0.000	0.000	0.000	0.000
173	B	877	ARG	1	0.952	0.986	41.642	7.240	7.240	0.000	0.000	0.000	0.000
174	B	878	THR	0	-0.030	-0.027	44.017	-0.156	-0.156	0.000	0.000	0.000	0.000
175	B	879	ALA	0	0.023	0.003	44.229	-0.011	-0.011	0.000	0.000	0.000	0.000
176	B	880	VAL	0	0.098	0.050	45.178	-0.018	-0.018	0.000	0.000	0.000	0.000
177	B	881	ASP	-1	-0.816	-0.859	47.250	-6.537	-6.537	0.000	0.000	0.000	0.000
178	B	882	CYS	0	-0.107	-0.070	43.288	-0.203	-0.203	0.000	0.000	0.000	0.000
179	B	883	ALA	0	0.039	0.034	44.971	-0.105	-0.105	0.000	0.000	0.000	0.000
180	B	884	GLU	-1	-0.831	-0.911	46.842	-6.630	-6.630	0.000	0.000	0.000	0.000
181	B	885	GLN	0	0.039	0.011	49.376	0.078	0.078	0.000	0.000	0.000	0.000
182	B	886	ASN	0	-0.015	-0.020	52.936	-0.016	-0.016	0.000	0.000	0.000	0.000
183	B	887	SER	0	0.000	0.021	49.627	-0.013	-0.013	0.000	0.000	0.000	0.000
184	B	888	LYS	1	0.932	0.958	50.885	5.820	5.820	0.000	0.000	0.000	0.000
185	B	889	ILE	0	0.027	0.004	45.084	0.038	0.038	0.000	0.000	0.000	0.000
186	B	890	MET	0	-0.010	0.006	49.346	0.006	0.006	0.000	0.000	0.000	0.000
187	B	891	GLU	-1	-0.877	-0.932	51.607	-5.505	-5.505	0.000	0.000	0.000	0.000
188	B	892	LEU	0	-0.029	-0.018	49.292	0.058	0.058	0.000	0.000	0.000	0.000
189	B	893	LEU	0	-0.062	-0.037	47.022	-0.008	-0.008	0.000	0.000	0.000	0.000
190	B	894	GLN	0	-0.093	-0.032	51.195	0.058	0.058	0.000	0.000	0.000	0.000
191	B	895	VAL	0	-0.013	0.008	53.569	0.067	0.067	0.000	0.000	0.000	0.000

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