FMO DATABASE

FMODB ID: 72GNK

Calculation Name: 3E20-H-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3E20

Chain ID: H

ChEMBL ID:

UniProt ID: P79063

Base Structure: X-ray

Registration Date: 2023-06-21

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	175
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1742537.595784
FMO2-HF: Nuclear repulsion	1669916.875323
FMO2-HF: Total energy	-72620.720461
FMO2-MP2: Total energy	-72827.373725

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(H:5:ALA)

Summations of interaction energy for fragment #1(H:5: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.
-29.442	-20.787	9.185	-8.394	-9.444	-0.022

Interaction energy analysis for fragmet #1(H:5:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.031 / q_NPA : 0.017

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	H	7	LYS	1	0.893	0.931	3.003	-4.501	-1.428	0.210	-1.549	-1.734	0.008
4	H	8	ALA	0	-0.009	-0.014	2.372	-7.657	-6.920	4.388	-2.175	-2.950	0.021
5	H	9	ILE	0	0.042	0.033	3.797	-2.498	-2.041	0.027	-0.182	-0.302	0.002
6	H	10	GLU	-1	-0.800	-0.901	5.553	0.206	0.206	0.000	0.000	0.000	0.000
7	H	11	ILE	0	-0.072	-0.036	6.065	-0.219	-0.219	0.000	0.000	0.000	0.000
8	H	12	TRP	0	0.002	-0.001	7.700	-0.250	-0.250	0.000	0.000	0.000	0.000
9	H	13	LYS	1	0.879	0.936	9.301	-0.262	-0.262	0.000	0.000	0.000	0.000
10	H	14	ILE	0	0.005	0.001	11.766	-0.077	-0.077	0.000	0.000	0.000	0.000
11	H	15	ARG	1	0.887	0.940	10.629	-0.836	-0.836	0.000	0.000	0.000	0.000
12	H	16	ARG	1	0.819	0.891	13.651	-0.151	-0.151	0.000	0.000	0.000	0.000
13	H	17	LEU	0	-0.036	0.002	15.579	-0.044	-0.044	0.000	0.000	0.000	0.000
14	H	18	VAL	0	-0.035	-0.008	17.505	-0.023	-0.023	0.000	0.000	0.000	0.000
15	H	19	LYS	1	0.944	0.974	17.985	-0.162	-0.162	0.000	0.000	0.000	0.000
16	H	33	THR	0	0.043	0.025	25.950	-0.001	-0.001	0.000	0.000	0.000	0.000
17	H	34	LEU	0	-0.063	-0.039	27.353	-0.005	-0.005	0.000	0.000	0.000	0.000
18	H	35	ILE	0	0.017	0.004	22.746	0.012	0.012	0.000	0.000	0.000	0.000
19	H	36	ILE	0	-0.030	-0.003	24.905	-0.016	-0.016	0.000	0.000	0.000	0.000
20	H	37	PRO	0	-0.005	0.001	23.461	0.027	0.027	0.000	0.000	0.000	0.000
21	H	45	TYR	0	0.035	-0.006	30.031	0.000	0.000	0.000	0.000	0.000	0.000
22	H	46	SER	0	0.000	0.011	33.747	-0.004	-0.004	0.000	0.000	0.000	0.000
23	H	47	ASN	0	-0.024	-0.027	36.368	-0.001	-0.001	0.000	0.000	0.000	0.000
24	H	48	MET	0	-0.026	0.001	34.990	-0.002	-0.002	0.000	0.000	0.000	0.000
25	H	49	LEU	0	0.032	0.016	35.266	-0.003	-0.003	0.000	0.000	0.000	0.000
26	H	50	ALA	0	-0.029	-0.010	39.586	-0.004	-0.004	0.000	0.000	0.000	0.000
27	H	51	GLU	-1	-0.938	-0.967	43.195	0.056	0.056	0.000	0.000	0.000	0.000
28	H	52	GLU	-1	-0.926	-0.955	39.286	0.083	0.083	0.000	0.000	0.000	0.000
29	H	74	SER	0	0.022	0.000	36.700	-0.002	-0.002	0.000	0.000	0.000	0.000
30	H	75	THR	0	-0.001	-0.014	31.104	0.001	0.001	0.000	0.000	0.000	0.000
31	H	76	ARG	1	0.863	0.920	33.456	-0.070	-0.070	0.000	0.000	0.000	0.000
32	H	77	GLU	-1	-0.917	-0.956	34.878	0.065	0.065	0.000	0.000	0.000	0.000
33	H	78	ARG	1	0.800	0.870	26.533	-0.116	-0.116	0.000	0.000	0.000	0.000
34	H	79	LEU	0	-0.038	0.002	28.894	0.008	0.008	0.000	0.000	0.000	0.000
35	H	89	GLY	0	0.070	0.036	19.631	0.005	0.005	0.000	0.000	0.000	0.000
36	H	90	LEU	0	-0.076	-0.034	21.102	0.004	0.004	0.000	0.000	0.000	0.000
37	H	91	VAL	0	0.030	0.018	19.923	-0.013	-0.013	0.000	0.000	0.000	0.000
38	H	92	ILE	0	-0.011	-0.008	22.680	-0.016	-0.016	0.000	0.000	0.000	0.000
39	H	110	ASP	-1	-0.795	-0.878	22.684	0.146	0.146	0.000	0.000	0.000	0.000
40	H	111	PHE	0	-0.029	-0.007	16.620	0.009	0.009	0.000	0.000	0.000	0.000
41	H	130	THR	0	0.041	0.019	22.175	-0.008	-0.008	0.000	0.000	0.000	0.000
42	H	131	GLU	-1	-0.884	-0.970	21.227	0.273	0.273	0.000	0.000	0.000	0.000
43	H	132	ALA	0	0.012	0.017	20.579	0.041	0.041	0.000	0.000	0.000	0.000
44	H	133	LEU	0	-0.022	-0.008	17.248	0.028	0.028	0.000	0.000	0.000	0.000
45	H	134	ALA	0	-0.010	-0.013	16.488	0.084	0.084	0.000	0.000	0.000	0.000
46	H	135	GLU	-1	-0.959	-0.987	16.532	0.424	0.424	0.000	0.000	0.000	0.000
47	H	136	LEU	0	-0.035	-0.003	14.266	0.040	0.040	0.000	0.000	0.000	0.000
48	H	137	LEU	0	-0.105	-0.038	11.827	0.204	0.204	0.000	0.000	0.000	0.000
49	H	274	ASN	0	0.074	0.023	13.254	-0.034	-0.034	0.000	0.000	0.000	0.000
50	H	275	VAL	0	-0.031	-0.029	8.292	-0.052	-0.052	0.000	0.000	0.000	0.000
51	H	276	LYS	1	0.962	0.983	7.028	-1.012	-1.012	0.000	0.000	0.000	0.000
52	H	277	TYR	0	0.096	0.044	7.492	-0.179	-0.179	0.000	0.000	0.000	0.000
53	H	278	VAL	0	-0.029	-0.012	9.018	-0.100	-0.100	0.000	0.000	0.000	0.000
54	H	279	GLN	0	0.018	0.017	3.095	0.574	0.949	0.019	-0.108	-0.285	0.000
55	H	280	GLU	-1	-0.769	-0.850	6.885	-0.394	-0.394	0.000	0.000	0.000	0.000
56	H	281	LYS	1	0.900	0.958	8.506	0.150	0.150	0.000	0.000	0.000	0.000
57	H	282	LYS	1	0.899	0.954	7.113	0.735	0.735	0.000	0.000	0.000	0.000
58	H	283	LEU	0	-0.040	-0.013	5.168	0.055	0.055	0.000	0.000	0.000	0.000
59	H	284	ILE	0	0.027	0.019	8.588	0.041	0.041	0.000	0.000	0.000	0.000
60	H	285	GLN	0	-0.048	-0.026	11.736	0.078	0.078	0.000	0.000	0.000	0.000
61	H	286	ARG	1	0.800	0.896	7.507	1.165	1.165	0.000	0.000	0.000	0.000
62	H	287	PHE	0	-0.001	-0.010	12.506	0.015	0.015	0.000	0.000	0.000	0.000
63	H	288	PHE	0	0.019	-0.006	13.993	0.050	0.050	0.000	0.000	0.000	0.000
64	H	289	ASP	-1	-0.819	-0.905	16.363	-0.299	-0.299	0.000	0.000	0.000	0.000
65	H	290	GLU	-1	-0.832	-0.875	16.281	-0.356	-0.356	0.000	0.000	0.000	0.000
66	H	291	ILE	0	-0.024	-0.003	18.834	0.026	0.026	0.000	0.000	0.000	0.000
67	H	292	SER	0	-0.082	-0.061	20.107	0.029	0.029	0.000	0.000	0.000	0.000
68	H	293	LEU	0	-0.090	-0.041	21.751	0.024	0.024	0.000	0.000	0.000	0.000
69	H	294	ASP	-1	-0.884	-0.930	23.287	-0.213	-0.213	0.000	0.000	0.000	0.000
70	H	295	SER	0	-0.055	-0.030	20.366	0.012	0.012	0.000	0.000	0.000	0.000
71	H	296	GLY	0	0.068	0.045	22.750	0.006	0.006	0.000	0.000	0.000	0.000
72	H	297	LYS	1	0.778	0.849	17.383	0.368	0.368	0.000	0.000	0.000	0.000
73	H	298	TYR	0	-0.022	-0.021	17.207	-0.065	-0.065	0.000	0.000	0.000	0.000
74	H	299	CYS	0	0.025	0.033	16.930	0.027	0.027	0.000	0.000	0.000	0.000
75	H	300	PHE	0	-0.020	-0.004	16.921	-0.064	-0.064	0.000	0.000	0.000	0.000
76	H	301	GLY	0	0.129	0.077	19.120	0.024	0.024	0.000	0.000	0.000	0.000
77	H	302	VAL	0	-0.027	-0.016	19.849	-0.030	-0.030	0.000	0.000	0.000	0.000
78	H	303	VAL	0	0.043	0.032	21.090	-0.011	-0.011	0.000	0.000	0.000	0.000
79	H	304	ASP	-1	-0.806	-0.906	21.512	-0.244	-0.244	0.000	0.000	0.000	0.000
80	H	305	THR	0	-0.040	-0.048	15.327	-0.032	-0.032	0.000	0.000	0.000	0.000
81	H	306	MET	0	-0.069	-0.028	15.957	-0.030	-0.030	0.000	0.000	0.000	0.000
82	H	307	ASN	0	0.021	0.006	19.633	-0.001	-0.001	0.000	0.000	0.000	0.000
83	H	308	ALA	0	0.019	0.003	18.175	0.003	0.003	0.000	0.000	0.000	0.000
84	H	309	LEU	0	-0.106	-0.044	14.155	-0.038	-0.038	0.000	0.000	0.000	0.000
85	H	310	GLN	0	-0.104	-0.055	17.430	-0.001	-0.001	0.000	0.000	0.000	0.000
86	H	311	GLU	-1	-0.879	-0.927	20.871	-0.185	-0.185	0.000	0.000	0.000	0.000
87	H	312	GLY	0	-0.034	-0.011	20.813	-0.016	-0.016	0.000	0.000	0.000	0.000
88	H	313	ALA	0	0.007	-0.013	15.554	-0.008	-0.008	0.000	0.000	0.000	0.000
89	H	314	VAL	0	-0.005	0.008	12.208	0.000	0.000	0.000	0.000	0.000	0.000
90	H	315	GLU	-1	-0.891	-0.921	9.872	-1.003	-1.003	0.000	0.000	0.000	0.000
91	H	316	THR	0	-0.014	-0.064	6.577	-0.281	-0.281	0.000	0.000	0.000	0.000
92	H	317	LEU	0	-0.025	0.002	8.963	0.123	0.123	0.000	0.000	0.000	0.000
93	H	318	LEU	0	-0.012	-0.014	8.114	-0.375	-0.375	0.000	0.000	0.000	0.000
94	H	319	CYS	0	0.004	0.001	9.491	0.208	0.208	0.000	0.000	0.000	0.000
95	H	320	PHE	0	0.030	0.012	10.201	-0.046	-0.046	0.000	0.000	0.000	0.000
96	H	321	ALA	0	-0.003	-0.003	10.694	0.011	0.011	0.000	0.000	0.000	0.000
97	H	322	ASP	-1	-0.942	-0.971	12.080	0.046	0.046	0.000	0.000	0.000	0.000
98	H	323	LEU	0	-0.040	-0.031	14.995	0.004	0.004	0.000	0.000	0.000	0.000
99	H	324	ASP	-1	-0.836	-0.887	16.794	-0.059	-0.059	0.000	0.000	0.000	0.000
100	H	325	MET	0	0.024	0.015	19.014	-0.002	-0.002	0.000	0.000	0.000	0.000
101	H	326	ILE	0	-0.055	-0.010	19.990	-0.002	-0.002	0.000	0.000	0.000	0.000
102	H	327	ARG	1	0.925	0.972	20.232	0.185	0.185	0.000	0.000	0.000	0.000
103	H	328	TYR	0	0.010	-0.020	23.378	0.008	0.008	0.000	0.000	0.000	0.000
104	H	339	ILE	0	-0.008	0.000	24.075	0.000	0.000	0.000	0.000	0.000	0.000
105	H	340	THR	0	-0.029	-0.020	27.524	-0.002	-0.002	0.000	0.000	0.000	0.000
106	H	341	TYR	0	0.026	-0.011	20.760	-0.009	-0.009	0.000	0.000	0.000	0.000
107	H	342	MET	0	-0.010	0.018	24.708	0.009	0.009	0.000	0.000	0.000	0.000
108	H	343	THR	0	-0.013	-0.045	23.518	-0.006	-0.006	0.000	0.000	0.000	0.000
109	H	344	LYS	1	0.755	0.862	23.913	0.060	0.060	0.000	0.000	0.000	0.000
110	H	345	GLU	-1	-0.781	-0.862	27.722	-0.102	-0.102	0.000	0.000	0.000	0.000
111	H	346	GLN	0	-0.032	-0.019	28.228	0.001	0.001	0.000	0.000	0.000	0.000
112	H	347	GLU	-1	-0.922	-0.963	31.520	-0.043	-0.043	0.000	0.000	0.000	0.000
113	H	348	GLU	-1	-0.969	-0.990	34.659	-0.051	-0.051	0.000	0.000	0.000	0.000
114	H	349	LYS	1	0.795	0.890	34.815	0.054	0.054	0.000	0.000	0.000	0.000
115	H	350	ASP	-1	-0.870	-0.914	35.312	-0.046	-0.046	0.000	0.000	0.000	0.000
116	H	351	SER	0	0.005	0.003	33.402	0.000	0.000	0.000	0.000	0.000	0.000
117	H	369	SER	0	-0.007	-0.010	25.384	0.001	0.001	0.000	0.000	0.000	0.000
118	H	370	SER	0	0.024	0.022	25.723	-0.006	-0.006	0.000	0.000	0.000	0.000
119	H	371	MET	0	-0.041	-0.006	19.361	0.006	0.006	0.000	0.000	0.000	0.000
120	H	372	LEU	0	0.066	0.034	17.939	-0.011	-0.011	0.000	0.000	0.000	0.000
121	H	373	LEU	0	-0.002	-0.011	16.722	-0.008	-0.008	0.000	0.000	0.000	0.000
122	H	374	SER	0	0.031	0.006	13.377	-0.054	-0.054	0.000	0.000	0.000	0.000
123	H	375	GLU	-1	-0.838	-0.899	13.070	-0.018	-0.018	0.000	0.000	0.000	0.000
124	H	376	TRP	0	0.017	-0.016	14.735	-0.011	-0.011	0.000	0.000	0.000	0.000
125	H	377	LEU	0	0.016	0.011	12.448	-0.014	-0.014	0.000	0.000	0.000	0.000
126	H	378	ALA	0	-0.020	-0.014	10.346	-0.086	-0.086	0.000	0.000	0.000	0.000
127	H	379	GLU	-1	-0.874	-0.932	11.332	-0.032	-0.032	0.000	0.000	0.000	0.000
128	H	380	HIS	1	0.819	0.890	13.846	0.244	0.244	0.000	0.000	0.000	0.000
129	H	381	TYR	0	0.036	0.017	7.468	-0.161	-0.161	0.000	0.000	0.000	0.000
130	H	382	LYS	1	0.906	0.957	9.393	0.598	0.598	0.000	0.000	0.000	0.000
131	H	383	ASP	-1	-0.882	-0.916	12.548	-0.247	-0.247	0.000	0.000	0.000	0.000
132	H	384	TYR	0	0.019	0.015	14.671	0.041	0.041	0.000	0.000	0.000	0.000
133	H	385	GLY	0	-0.017	-0.006	13.361	-0.014	-0.014	0.000	0.000	0.000	0.000
134	H	386	ALA	0	0.030	0.039	9.828	-0.060	-0.060	0.000	0.000	0.000	0.000
135	H	387	ASN	0	-0.095	-0.054	6.215	0.093	0.093	0.000	0.000	0.000	0.000
136	H	388	LEU	0	0.025	0.015	6.242	0.288	0.288	0.000	0.000	0.000	0.000
137	H	389	GLU	-1	-0.901	-0.959	2.394	-14.090	-10.077	4.541	-4.380	-4.173	-0.053
138	H	390	PHE	0	-0.013	-0.010	4.841	0.723	0.723	0.000	0.000	0.000	0.000
139	H	391	VAL	0	-0.031	-0.009	6.534	0.050	0.050	0.000	0.000	0.000	0.000
140	H	392	SER	0	-0.010	-0.030	9.240	0.142	0.142	0.000	0.000	0.000	0.000
141	H	393	ASP	-1	-0.811	-0.887	12.566	-0.103	-0.103	0.000	0.000	0.000	0.000
142	H	394	ARG	1	0.818	0.895	14.369	-0.011	-0.011	0.000	0.000	0.000	0.000
143	H	395	SER	0	-0.051	-0.042	13.246	0.008	0.008	0.000	0.000	0.000	0.000
144	H	396	GLN	0	-0.001	0.008	15.801	-0.026	-0.026	0.000	0.000	0.000	0.000
145	H	397	GLU	-1	-0.735	-0.897	14.428	-0.244	-0.244	0.000	0.000	0.000	0.000
146	H	398	GLY	0	0.070	0.038	14.299	-0.035	-0.035	0.000	0.000	0.000	0.000
147	H	399	MET	0	-0.052	-0.034	15.016	0.002	0.002	0.000	0.000	0.000	0.000
148	H	400	GLN	0	-0.053	-0.034	18.551	0.009	0.009	0.000	0.000	0.000	0.000
149	H	401	PHE	0	-0.016	0.003	13.054	0.001	0.001	0.000	0.000	0.000	0.000
150	H	402	VAL	0	0.008	-0.006	15.861	0.000	0.000	0.000	0.000	0.000	0.000
151	H	403	LYS	1	0.882	0.934	18.122	0.110	0.110	0.000	0.000	0.000	0.000
152	H	404	GLY	0	-0.012	-0.001	20.912	0.020	0.020	0.000	0.000	0.000	0.000
153	H	405	PHE	0	-0.006	-0.004	18.530	-0.003	-0.003	0.000	0.000	0.000	0.000
154	H	406	GLY	0	0.043	0.029	19.766	-0.016	-0.016	0.000	0.000	0.000	0.000
155	H	407	GLY	0	-0.050	-0.016	16.054	0.012	0.012	0.000	0.000	0.000	0.000
156	H	408	ILE	0	-0.011	-0.023	14.407	-0.043	-0.043	0.000	0.000	0.000	0.000
157	H	409	GLY	0	0.018	0.016	14.129	0.062	0.062	0.000	0.000	0.000	0.000
158	H	410	ALA	0	-0.027	-0.030	12.392	-0.122	-0.122	0.000	0.000	0.000	0.000
159	H	411	VAL	0	0.031	0.049	11.149	0.075	0.075	0.000	0.000	0.000	0.000
160	H	412	MET	0	0.025	0.015	13.484	-0.056	-0.056	0.000	0.000	0.000	0.000
161	H	413	ARG	1	0.828	0.915	11.244	0.651	0.651	0.000	0.000	0.000	0.000
162	H	414	TYR	0	-0.052	-0.025	16.737	0.019	0.019	0.000	0.000	0.000	0.000
163	H	415	GLN	0	-0.031	-0.017	20.405	-0.005	-0.005	0.000	0.000	0.000	0.000
164	H	416	LEU	0	-0.010	-0.018	20.523	0.011	0.011	0.000	0.000	0.000	0.000
165	H	417	ASP	-1	-0.821	-0.898	24.023	-0.175	-0.175	0.000	0.000	0.000	0.000
166	H	418	LEU	0	-0.048	-0.014	22.523	-0.012	-0.012	0.000	0.000	0.000	0.000
167	H	419	SER	0	-0.023	-0.019	26.408	0.012	0.012	0.000	0.000	0.000	0.000
168	H	420	MET	0	-0.083	-0.046	26.523	-0.005	-0.005	0.000	0.000	0.000	0.000
169	H	421	LEU	0	-0.047	-0.048	28.184	-0.008	-0.008	0.000	0.000	0.000	0.000
170	H	422	ASP	-1	-0.881	-0.942	31.243	-0.114	-0.114	0.000	0.000	0.000	0.000
171	H	423	PRO	0	-0.090	-0.036	33.029	-0.004	-0.004	0.000	0.000	0.000	0.000
172	H	424	GLU	-1	-0.923	-0.953	33.726	-0.129	-0.129	0.000	0.000	0.000	0.000
173	H	425	SER	0	-0.049	-0.023	35.440	-0.003	-0.003	0.000	0.000	0.000	0.000
174	H	426	ASP	-1	-0.888	-0.920	38.120	-0.091	-0.091	0.000	0.000	0.000	0.000
175	H	427	GLU	-1	-1.075	-1.043	39.664	-0.078	-0.078	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(H:5:ALA)