FMO DATABASE

FMODB ID: 53Z2Z

Calculation Name: 3MKQ-B-Xray317

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3MKQ

Chain ID: B

ChEMBL ID:

UniProt ID: P53622

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	177
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1600495.836583
FMO2-HF: Nuclear repulsion	1531496.342959
FMO2-HF: Total energy	-68999.493623
FMO2-MP2: Total energy	-69201.999746

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:642:ALA )

Summations of interaction energy for fragment #1(B:642:ALA )

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.
-127.77	-126.228	13.805	-9.013	-6.332	-0.073

Interaction energy analysis for fragmet #1(B:642:ALA )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.819 / q_NPA : 0.883

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	644	GLN	0	0.081	0.022	1.918	-29.439	-26.961	7.957	-5.876	-4.559	-0.070
4	B	645	PHE	0	-0.050	-0.018	1.852	2.123	1.080	5.848	-3.125	-1.679	-0.003
5	B	646	VAL	0	0.004	0.021	5.162	5.689	5.796	0.000	-0.012	-0.094	0.000
6	B	647	GLN	0	-0.009	-0.018	7.426	2.407	2.407	0.000	0.000	0.000	0.000
7	B	648	ASP	-1	-0.808	-0.909	10.924	-18.875	-18.875	0.000	0.000	0.000	0.000
8	B	649	PRO	0	-0.028	-0.008	12.131	-1.824	-1.824	0.000	0.000	0.000	0.000
9	B	650	HIS	1	0.934	0.975	13.135	17.314	17.314	0.000	0.000	0.000	0.000
10	B	651	ILE	0	0.084	0.041	11.121	-0.087	-0.087	0.000	0.000	0.000	0.000
11	B	652	ARG	1	0.855	0.943	8.067	29.626	29.626	0.000	0.000	0.000	0.000
12	B	653	PHE	0	0.000	0.009	10.373	-1.065	-1.065	0.000	0.000	0.000	0.000
13	B	654	ASP	-1	-0.816	-0.919	13.147	-19.286	-19.286	0.000	0.000	0.000	0.000
14	B	655	LEU	0	-0.004	0.003	7.814	-0.347	-0.347	0.000	0.000	0.000	0.000
15	B	656	ALA	0	-0.050	-0.016	9.649	-0.602	-0.602	0.000	0.000	0.000	0.000
16	B	657	LEU	0	0.005	-0.012	10.555	1.034	1.034	0.000	0.000	0.000	0.000
17	B	658	GLU	-1	-0.966	-0.962	11.780	-21.201	-21.201	0.000	0.000	0.000	0.000
18	B	659	TYR	0	-0.130	-0.071	6.460	-1.858	-1.858	0.000	0.000	0.000	0.000
19	B	660	GLY	0	0.061	0.047	10.953	-0.285	-0.285	0.000	0.000	0.000	0.000
20	B	661	ASN	0	-0.057	-0.029	7.610	1.266	1.266	0.000	0.000	0.000	0.000
21	B	662	LEU	0	0.062	-0.002	11.159	-0.466	-0.466	0.000	0.000	0.000	0.000
22	B	663	ASP	-1	-0.936	-0.950	10.625	-23.099	-23.099	0.000	0.000	0.000	0.000
23	B	664	ALA	0	-0.001	-0.012	7.909	-0.288	-0.288	0.000	0.000	0.000	0.000
24	B	665	ALA	0	0.028	0.013	9.812	0.573	0.573	0.000	0.000	0.000	0.000
25	B	666	LEU	0	0.023	0.002	12.956	1.467	1.467	0.000	0.000	0.000	0.000
26	B	667	ASP	-1	-0.939	-0.963	10.713	-25.513	-25.513	0.000	0.000	0.000	0.000
27	B	668	GLU	-1	-0.902	-0.975	9.963	-28.126	-28.126	0.000	0.000	0.000	0.000
28	B	669	ALA	0	-0.004	-0.007	13.378	1.549	1.549	0.000	0.000	0.000	0.000
29	B	670	LYS	1	0.921	0.967	16.369	19.369	19.369	0.000	0.000	0.000	0.000
30	B	671	LYS	1	0.835	0.928	10.684	27.433	27.433	0.000	0.000	0.000	0.000
31	B	672	LEU	0	-0.061	-0.031	15.350	0.786	0.786	0.000	0.000	0.000	0.000
32	B	673	ASN	0	-0.005	0.006	18.826	0.925	0.925	0.000	0.000	0.000	0.000
33	B	674	ASP	-1	-0.836	-0.916	21.320	-13.941	-13.941	0.000	0.000	0.000	0.000
34	B	675	SER	0	0.014	-0.023	23.110	-0.138	-0.138	0.000	0.000	0.000	0.000
35	B	676	ILE	0	-0.012	0.002	22.987	-0.040	-0.040	0.000	0.000	0.000	0.000
36	B	677	THR	0	-0.030	-0.019	18.200	-0.426	-0.426	0.000	0.000	0.000	0.000
37	B	678	TRP	0	0.027	0.011	19.957	-0.780	-0.780	0.000	0.000	0.000	0.000
38	B	679	GLU	-1	-0.869	-0.955	22.338	-12.104	-12.104	0.000	0.000	0.000	0.000
39	B	680	ARG	1	0.850	0.938	17.366	17.070	17.070	0.000	0.000	0.000	0.000
40	B	681	LEU	0	-0.017	0.008	16.578	-0.394	-0.394	0.000	0.000	0.000	0.000
41	B	682	ILE	0	-0.008	-0.002	19.605	-0.014	-0.014	0.000	0.000	0.000	0.000
42	B	683	GLN	0	-0.043	-0.026	22.710	0.464	0.464	0.000	0.000	0.000	0.000
43	B	684	GLU	-1	-0.837	-0.913	16.634	-17.568	-17.568	0.000	0.000	0.000	0.000
44	B	685	ALA	0	-0.041	-0.023	20.101	-0.120	-0.120	0.000	0.000	0.000	0.000
45	B	686	LEU	0	-0.009	-0.018	20.937	0.276	0.276	0.000	0.000	0.000	0.000
46	B	687	ALA	0	-0.032	0.008	21.112	0.436	0.436	0.000	0.000	0.000	0.000
47	B	688	GLN	0	-0.067	-0.032	15.896	0.151	0.151	0.000	0.000	0.000	0.000
48	B	689	GLY	0	0.012	0.009	21.599	0.164	0.164	0.000	0.000	0.000	0.000
49	B	690	ASN	0	-0.004	-0.004	19.209	0.900	0.900	0.000	0.000	0.000	0.000
50	B	691	ALA	0	0.086	0.029	22.842	-0.096	-0.096	0.000	0.000	0.000	0.000
51	B	692	SER	0	-0.028	-0.008	22.968	-0.228	-0.228	0.000	0.000	0.000	0.000
52	B	693	LEU	0	-0.002	-0.010	18.027	0.074	0.074	0.000	0.000	0.000	0.000
53	B	694	ALA	0	0.057	0.027	22.029	0.031	0.031	0.000	0.000	0.000	0.000
54	B	695	GLU	-1	-0.790	-0.838	24.669	-10.534	-10.534	0.000	0.000	0.000	0.000
55	B	696	MET	0	-0.014	0.002	20.163	0.274	0.274	0.000	0.000	0.000	0.000
56	B	697	ILE	0	0.011	-0.003	20.590	0.137	0.137	0.000	0.000	0.000	0.000
57	B	698	TYR	0	0.012	-0.014	24.507	0.403	0.403	0.000	0.000	0.000	0.000
58	B	699	GLN	0	-0.035	-0.018	27.714	0.092	0.092	0.000	0.000	0.000	0.000
59	B	700	THR	0	-0.074	-0.026	24.341	0.167	0.167	0.000	0.000	0.000	0.000
60	B	701	GLN	0	-0.022	-0.017	26.293	0.187	0.187	0.000	0.000	0.000	0.000
61	B	702	HIS	0	-0.004	0.006	28.921	0.456	0.456	0.000	0.000	0.000	0.000
62	B	703	SER	0	-0.053	-0.020	31.078	0.220	0.220	0.000	0.000	0.000	0.000
63	B	704	PHE	0	0.077	0.007	32.942	-0.091	-0.091	0.000	0.000	0.000	0.000
64	B	705	ASP	-1	-0.765	-0.854	35.501	-8.270	-8.270	0.000	0.000	0.000	0.000
65	B	706	LYS	1	0.901	0.954	29.398	10.767	10.767	0.000	0.000	0.000	0.000
66	B	707	LEU	0	-0.020	-0.001	29.927	-0.124	-0.124	0.000	0.000	0.000	0.000
67	B	708	SER	0	0.016	0.014	33.123	0.137	0.137	0.000	0.000	0.000	0.000
68	B	709	PHE	0	0.001	0.003	33.454	0.110	0.110	0.000	0.000	0.000	0.000
69	B	710	LEU	0	-0.009	-0.003	28.738	0.014	0.014	0.000	0.000	0.000	0.000
70	B	711	TYR	0	-0.059	-0.117	31.354	0.034	0.034	0.000	0.000	0.000	0.000
71	B	712	LEU	0	-0.013	0.014	35.046	0.148	0.148	0.000	0.000	0.000	0.000
72	B	713	VAL	0	-0.046	-0.026	32.848	0.112	0.112	0.000	0.000	0.000	0.000
73	B	714	THR	0	-0.039	-0.007	31.488	-0.168	-0.168	0.000	0.000	0.000	0.000
74	B	715	GLY	0	0.008	0.006	33.897	-0.001	-0.001	0.000	0.000	0.000	0.000
75	B	716	ASP	-1	-0.866	-0.950	33.710	-9.188	-9.188	0.000	0.000	0.000	0.000
76	B	717	VAL	0	0.031	0.001	36.394	0.053	0.053	0.000	0.000	0.000	0.000
77	B	718	ASN	0	-0.020	-0.011	37.527	0.298	0.298	0.000	0.000	0.000	0.000
78	B	719	LYS	1	0.831	0.914	30.309	10.492	10.492	0.000	0.000	0.000	0.000
79	B	720	LEU	0	0.010	0.009	36.758	-0.004	-0.004	0.000	0.000	0.000	0.000
80	B	721	SER	0	0.024	0.009	38.918	0.167	0.167	0.000	0.000	0.000	0.000
81	B	722	LYS	1	0.938	0.970	35.459	8.960	8.960	0.000	0.000	0.000	0.000
82	B	723	MET	0	-0.044	-0.010	34.409	-0.026	-0.026	0.000	0.000	0.000	0.000
83	B	724	GLN	0	0.048	0.035	39.138	-0.011	-0.011	0.000	0.000	0.000	0.000
84	B	725	ASN	0	-0.010	-0.014	42.241	-0.019	-0.019	0.000	0.000	0.000	0.000
85	B	726	ILE	0	-0.049	0.000	37.741	0.067	0.067	0.000	0.000	0.000	0.000
86	B	727	ALA	0	0.020	0.003	41.048	0.068	0.068	0.000	0.000	0.000	0.000
87	B	728	GLN	0	0.043	0.012	42.924	0.039	0.039	0.000	0.000	0.000	0.000
88	B	729	THR	0	-0.092	-0.047	42.903	0.125	0.125	0.000	0.000	0.000	0.000
89	B	730	ARG	1	0.822	0.909	39.164	8.063	8.063	0.000	0.000	0.000	0.000
90	B	731	GLU	-1	-0.921	-0.952	43.798	-6.598	-6.598	0.000	0.000	0.000	0.000
91	B	732	ASP	-1	-0.867	-0.910	42.696	-7.476	-7.476	0.000	0.000	0.000	0.000
92	B	733	PHE	0	0.078	0.004	45.256	-0.072	-0.072	0.000	0.000	0.000	0.000
93	B	734	GLY	0	-0.020	0.004	45.171	0.068	0.068	0.000	0.000	0.000	0.000
94	B	735	SER	0	-0.053	-0.062	40.599	-0.042	-0.042	0.000	0.000	0.000	0.000
95	B	736	MET	0	-0.030	-0.003	43.101	-0.005	-0.005	0.000	0.000	0.000	0.000
96	B	737	LEU	0	0.009	0.007	45.771	0.042	0.042	0.000	0.000	0.000	0.000
97	B	738	LEU	0	0.004	0.011	39.524	0.009	0.009	0.000	0.000	0.000	0.000
98	B	739	ASN	0	-0.030	-0.040	40.120	-0.047	-0.047	0.000	0.000	0.000	0.000
99	B	740	THR	0	0.103	0.060	43.170	0.097	0.097	0.000	0.000	0.000	0.000
100	B	741	PHE	0	-0.066	-0.039	44.722	0.148	0.148	0.000	0.000	0.000	0.000
101	B	742	TYR	0	-0.041	-0.021	38.826	-0.081	-0.081	0.000	0.000	0.000	0.000
102	B	743	ASN	0	-0.032	-0.008	43.310	0.070	0.070	0.000	0.000	0.000	0.000
103	B	744	ASN	0	-0.013	0.013	45.101	0.124	0.124	0.000	0.000	0.000	0.000
104	B	745	SER	0	0.021	0.032	48.409	0.216	0.216	0.000	0.000	0.000	0.000
105	B	746	THR	0	0.006	-0.012	50.406	-0.006	-0.006	0.000	0.000	0.000	0.000
106	B	747	LYS	1	0.985	0.992	53.421	5.660	5.660	0.000	0.000	0.000	0.000
107	B	748	GLU	-1	-0.845	-0.923	47.659	-6.800	-6.800	0.000	0.000	0.000	0.000
108	B	749	ARG	1	0.860	0.936	49.219	6.449	6.449	0.000	0.000	0.000	0.000
109	B	750	SER	0	-0.035	-0.017	52.076	0.057	0.057	0.000	0.000	0.000	0.000
110	B	751	SER	0	0.040	0.021	54.011	0.108	0.108	0.000	0.000	0.000	0.000
111	B	752	ILE	0	-0.016	-0.007	49.144	0.007	0.007	0.000	0.000	0.000	0.000
112	B	753	PHE	0	-0.014	-0.021	52.637	-0.021	-0.021	0.000	0.000	0.000	0.000
113	B	754	ALA	0	0.006	0.012	54.965	0.052	0.052	0.000	0.000	0.000	0.000
114	B	755	GLU	-1	-0.960	-0.979	54.216	-5.959	-5.959	0.000	0.000	0.000	0.000
115	B	756	GLY	0	-0.026	0.007	53.878	-0.036	-0.036	0.000	0.000	0.000	0.000
116	B	757	GLY	0	-0.030	-0.015	54.501	0.006	0.006	0.000	0.000	0.000	0.000
117	B	758	SER	0	-0.068	-0.040	57.038	0.142	0.142	0.000	0.000	0.000	0.000
118	B	759	LEU	0	0.116	0.040	58.785	-0.059	-0.059	0.000	0.000	0.000	0.000
119	B	760	PRO	0	-0.002	0.006	61.106	0.011	0.011	0.000	0.000	0.000	0.000
120	B	761	LEU	0	0.004	0.002	55.958	0.008	0.008	0.000	0.000	0.000	0.000
121	B	762	ALA	0	-0.007	0.010	57.827	-0.039	-0.039	0.000	0.000	0.000	0.000
122	B	763	TYR	0	0.070	0.025	58.800	-0.001	-0.001	0.000	0.000	0.000	0.000
123	B	764	ALA	0	0.004	0.006	59.367	0.006	0.006	0.000	0.000	0.000	0.000
124	B	765	VAL	0	-0.046	-0.019	55.166	-0.027	-0.027	0.000	0.000	0.000	0.000
125	B	766	ALA	0	0.023	0.018	58.195	-0.018	-0.018	0.000	0.000	0.000	0.000
126	B	767	LYS	1	0.932	0.961	60.488	4.848	4.848	0.000	0.000	0.000	0.000
127	B	768	ALA	0	-0.035	-0.003	59.054	0.039	0.039	0.000	0.000	0.000	0.000
128	B	769	ASN	0	-0.105	-0.073	56.175	-0.078	-0.078	0.000	0.000	0.000	0.000
129	B	770	GLY	0	0.024	0.028	59.663	-0.014	-0.014	0.000	0.000	0.000	0.000
130	B	771	ASP	-1	-0.945	-0.969	60.264	-5.309	-5.309	0.000	0.000	0.000	0.000
131	B	772	GLU	-1	-0.804	-0.940	62.574	-4.876	-4.876	0.000	0.000	0.000	0.000
132	B	773	ALA	0	-0.043	-0.007	64.659	0.051	0.051	0.000	0.000	0.000	0.000
133	B	774	ALA	0	0.005	0.002	61.332	0.027	0.027	0.000	0.000	0.000	0.000
134	B	775	ALA	0	-0.024	-0.013	63.369	0.012	0.012	0.000	0.000	0.000	0.000
135	B	776	SER	0	0.005	-0.012	64.736	0.036	0.036	0.000	0.000	0.000	0.000
136	B	777	ALA	0	0.076	0.048	64.693	0.036	0.036	0.000	0.000	0.000	0.000
137	B	778	PHE	0	-0.002	-0.010	59.082	-0.015	-0.015	0.000	0.000	0.000	0.000
138	B	779	LEU	0	-0.054	-0.023	64.714	0.002	0.002	0.000	0.000	0.000	0.000
139	B	780	GLU	-1	-0.993	-0.993	67.897	-4.594	-4.594	0.000	0.000	0.000	0.000
140	B	781	GLN	0	-0.096	-0.047	62.773	-0.015	-0.015	0.000	0.000	0.000	0.000
141	B	782	ALA	0	-0.074	-0.018	66.117	-0.015	-0.015	0.000	0.000	0.000	0.000
142	B	783	GLU	-1	-0.943	-0.985	67.729	-4.470	-4.470	0.000	0.000	0.000	0.000
143	B	784	VAL	0	-0.067	-0.032	68.921	0.042	0.042	0.000	0.000	0.000	0.000
144	B	785	ASP	-1	-0.825	-0.891	71.704	-4.290	-4.290	0.000	0.000	0.000	0.000
145	B	786	GLU	-1	-0.971	-1.017	70.885	-4.561	-4.561	0.000	0.000	0.000	0.000
146	B	787	GLN	0	-0.078	-0.029	72.745	0.043	0.043	0.000	0.000	0.000	0.000
147	B	788	ASP	-1	-0.962	-0.992	73.879	-4.273	-4.273	0.000	0.000	0.000	0.000
148	B	789	VAL	0	-0.032	-0.003	68.110	-0.078	-0.078	0.000	0.000	0.000	0.000
149	B	790	THR	0	-0.065	-0.042	69.142	0.062	0.062	0.000	0.000	0.000	0.000
150	B	791	LEU	0	-0.035	-0.013	65.840	-0.081	-0.081	0.000	0.000	0.000	0.000
151	B	792	PRO	0	-0.018	-0.010	62.571	0.039	0.039	0.000	0.000	0.000	0.000
152	B	793	ASP	-1	-0.908	-0.946	65.709	-4.704	-4.704	0.000	0.000	0.000	0.000
153	B	794	GLN	0	-0.064	-0.043	64.365	-0.016	-0.016	0.000	0.000	0.000	0.000
154	B	795	MET	0	-0.027	-0.004	62.005	-0.092	-0.092	0.000	0.000	0.000	0.000
155	B	796	ASP	-1	-0.887	-0.958	58.521	-5.381	-5.381	0.000	0.000	0.000	0.000
156	B	797	ALA	0	0.013	0.033	57.943	-0.050	-0.050	0.000	0.000	0.000	0.000
157	B	798	SER	0	-0.079	-0.069	51.584	-0.062	-0.062	0.000	0.000	0.000	0.000
158	B	799	ASN	0	-0.032	-0.030	53.227	-0.126	-0.126	0.000	0.000	0.000	0.000
159	B	800	PHE	0	-0.004	-0.005	52.141	-0.061	-0.061	0.000	0.000	0.000	0.000
160	B	801	VAL	0	-0.037	0.005	47.025	-0.109	-0.109	0.000	0.000	0.000	0.000
161	B	802	GLN	0	0.022	0.005	44.573	0.045	0.045	0.000	0.000	0.000	0.000
162	B	803	ARG	1	0.955	0.968	45.386	6.537	6.537	0.000	0.000	0.000	0.000
163	B	804	PRO	0	-0.002	0.013	41.081	-0.057	-0.057	0.000	0.000	0.000	0.000
164	B	805	VAL	0	0.049	0.012	40.632	0.155	0.155	0.000	0.000	0.000	0.000
165	B	806	ILE	0	-0.026	-0.013	36.147	0.035	0.035	0.000	0.000	0.000	0.000
166	B	807	SER	0	-0.047	-0.011	38.743	-0.026	-0.026	0.000	0.000	0.000	0.000
167	B	808	LYS	1	0.962	0.974	32.034	9.793	9.793	0.000	0.000	0.000	0.000
168	B	809	PRO	0	0.018	0.025	33.024	-0.038	-0.038	0.000	0.000	0.000	0.000
169	B	810	LEU	0	-0.020	-0.007	29.514	-0.183	-0.183	0.000	0.000	0.000	0.000
170	B	811	GLU	-1	-0.917	-0.968	26.229	-11.788	-11.788	0.000	0.000	0.000	0.000
171	B	812	LYS	1	0.903	0.938	20.116	14.268	14.268	0.000	0.000	0.000	0.000
172	B	813	TRP	0	0.005	0.021	25.045	0.634	0.634	0.000	0.000	0.000	0.000
173	B	814	PRO	0	-0.041	-0.023	24.322	-0.524	-0.524	0.000	0.000	0.000	0.000
174	B	815	LEU	0	-0.001	0.000	19.665	0.175	0.175	0.000	0.000	0.000	0.000
175	B	816	LYS	1	0.913	0.955	21.300	12.737	12.737	0.000	0.000	0.000	0.000
176	B	817	GLU	-1	-0.922	-0.966	18.183	-16.364	-16.364	0.000	0.000	0.000	0.000
177	B	818	ALA	-1	-0.984	-0.974	15.709	-17.200	-17.200	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:642:ALA )