FMO DATABASE

FMODB ID: MV38Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1741422.129051
FMO2-HF: Nuclear repulsion	1668802.979502
FMO2-HF: Total energy	-72619.14955
FMO2-MP2: Total energy	-72825.948153

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.
-28.294	-17.667	4.936	-7.399	-8.164	-0.023

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 : 0.033 / q_NPA : 0.010

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	0.889	0.915	3.355	-4.499	-0.898	0.017	-1.963	-1.656	0.007
4	H	8	ALA	0	-0.031	-0.028	2.649	-4.819	-3.737	2.701	-1.452	-2.331	0.014
5	H	9	ILE	0	0.051	0.036	4.113	-2.470	-2.103	0.012	-0.086	-0.292	0.001
6	H	10	GLU	-1	-0.871	-0.944	5.534	0.197	0.197	0.000	0.000	0.000	0.000
7	H	11	ILE	0	-0.095	-0.053	6.038	-0.165	-0.165	0.000	0.000	0.000	0.000
8	H	12	TRP	0	0.013	0.010	7.871	-0.175	-0.175	0.000	0.000	0.000	0.000
9	H	13	LYS	1	0.952	0.965	9.330	-0.171	-0.171	0.000	0.000	0.000	0.000
10	H	14	ILE	0	0.009	0.010	11.809	-0.056	-0.056	0.000	0.000	0.000	0.000
11	H	15	ARG	1	0.905	0.954	10.309	-0.868	-0.868	0.000	0.000	0.000	0.000
12	H	16	ARG	1	0.831	0.903	13.751	-0.108	-0.108	0.000	0.000	0.000	0.000
13	H	17	LEU	0	-0.019	0.015	15.645	-0.042	-0.042	0.000	0.000	0.000	0.000
14	H	18	VAL	0	-0.051	-0.009	17.602	-0.027	-0.027	0.000	0.000	0.000	0.000
15	H	19	LYS	1	0.976	0.989	18.632	-0.155	-0.155	0.000	0.000	0.000	0.000
16	H	33	THR	0	0.016	0.010	26.069	0.004	0.004	0.000	0.000	0.000	0.000
17	H	34	LEU	0	-0.025	-0.016	27.415	-0.004	-0.004	0.000	0.000	0.000	0.000
18	H	35	ILE	0	0.021	0.000	22.771	0.012	0.012	0.000	0.000	0.000	0.000
19	H	36	ILE	0	-0.020	0.003	25.136	-0.012	-0.012	0.000	0.000	0.000	0.000
20	H	37	PRO	0	-0.008	0.005	23.798	0.026	0.026	0.000	0.000	0.000	0.000
21	H	45	TYR	0	0.038	-0.004	30.361	0.000	0.000	0.000	0.000	0.000	0.000
22	H	46	SER	0	-0.023	-0.003	34.025	-0.005	-0.005	0.000	0.000	0.000	0.000
23	H	47	ASN	0	-0.017	-0.020	36.582	-0.001	-0.001	0.000	0.000	0.000	0.000
24	H	48	MET	0	-0.001	0.009	34.986	-0.001	-0.001	0.000	0.000	0.000	0.000
25	H	49	LEU	0	0.023	0.019	35.714	-0.003	-0.003	0.000	0.000	0.000	0.000
26	H	50	ALA	0	-0.022	-0.011	39.977	-0.005	-0.005	0.000	0.000	0.000	0.000
27	H	51	GLU	-1	-0.962	-0.980	43.486	0.052	0.052	0.000	0.000	0.000	0.000
28	H	52	GLU	-1	-0.919	-0.957	39.687	0.083	0.083	0.000	0.000	0.000	0.000
29	H	74	SER	0	0.009	-0.003	36.653	-0.002	-0.002	0.000	0.000	0.000	0.000
30	H	75	THR	0	0.004	-0.012	30.903	-0.001	-0.001	0.000	0.000	0.000	0.000
31	H	76	ARG	1	0.892	0.936	33.530	-0.063	-0.063	0.000	0.000	0.000	0.000
32	H	77	GLU	-1	-0.944	-0.956	34.795	0.055	0.055	0.000	0.000	0.000	0.000
33	H	78	ARG	1	0.841	0.900	26.617	-0.101	-0.101	0.000	0.000	0.000	0.000
34	H	79	LEU	0	-0.031	0.003	29.218	0.005	0.005	0.000	0.000	0.000	0.000
35	H	89	GLY	0	0.054	0.028	20.074	0.008	0.008	0.000	0.000	0.000	0.000
36	H	90	LEU	0	-0.074	-0.044	21.729	-0.008	-0.008	0.000	0.000	0.000	0.000
37	H	91	VAL	0	0.006	0.009	20.279	-0.012	-0.012	0.000	0.000	0.000	0.000
38	H	92	ILE	0	0.001	0.007	22.818	-0.016	-0.016	0.000	0.000	0.000	0.000
39	H	110	ASP	-1	-0.822	-0.924	22.722	0.131	0.131	0.000	0.000	0.000	0.000
40	H	111	PHE	0	-0.033	0.002	16.357	0.008	0.008	0.000	0.000	0.000	0.000
41	H	130	THR	0	0.018	0.007	22.385	-0.007	-0.007	0.000	0.000	0.000	0.000
42	H	131	GLU	-1	-0.873	-0.973	21.457	0.266	0.266	0.000	0.000	0.000	0.000
43	H	132	ALA	0	-0.023	0.008	20.701	0.041	0.041	0.000	0.000	0.000	0.000
44	H	133	LEU	0	0.027	0.010	17.101	0.031	0.031	0.000	0.000	0.000	0.000
45	H	134	ALA	0	-0.026	-0.018	16.576	0.085	0.085	0.000	0.000	0.000	0.000
46	H	135	GLU	-1	-0.978	-0.984	16.880	0.414	0.414	0.000	0.000	0.000	0.000
47	H	136	LEU	0	-0.032	-0.003	14.294	0.044	0.044	0.000	0.000	0.000	0.000
48	H	137	LEU	0	-0.113	-0.047	11.739	0.173	0.173	0.000	0.000	0.000	0.000
49	H	274	ASN	0	0.056	0.021	12.570	-0.038	-0.038	0.000	0.000	0.000	0.000
50	H	275	VAL	0	-0.008	-0.012	7.717	-0.057	-0.057	0.000	0.000	0.000	0.000
51	H	276	LYS	1	0.994	0.983	6.559	-1.040	-1.040	0.000	0.000	0.000	0.000
52	H	277	TYR	0	0.059	0.038	7.371	-0.161	-0.161	0.000	0.000	0.000	0.000
53	H	278	VAL	0	-0.027	-0.018	8.829	-0.125	-0.125	0.000	0.000	0.000	0.000
54	H	279	GLN	0	0.034	0.011	3.125	0.483	0.815	0.016	-0.091	-0.257	0.000
55	H	280	GLU	-1	-0.740	-0.827	7.026	-0.374	-0.374	0.000	0.000	0.000	0.000
56	H	281	LYS	1	0.890	0.949	8.365	0.134	0.134	0.000	0.000	0.000	0.000
57	H	282	LYS	1	0.894	0.947	7.492	0.514	0.514	0.000	0.000	0.000	0.000
58	H	283	LEU	0	-0.039	-0.015	5.431	0.074	0.074	0.000	0.000	0.000	0.000
59	H	284	ILE	0	0.049	0.023	8.574	0.049	0.049	0.000	0.000	0.000	0.000
60	H	285	GLN	0	-0.014	-0.007	11.707	0.097	0.097	0.000	0.000	0.000	0.000
61	H	286	ARG	1	0.869	0.939	7.765	1.182	1.182	0.000	0.000	0.000	0.000
62	H	287	PHE	0	0.000	-0.021	12.534	0.035	0.035	0.000	0.000	0.000	0.000
63	H	288	PHE	0	0.002	-0.007	14.154	0.049	0.049	0.000	0.000	0.000	0.000
64	H	289	ASP	-1	-0.860	-0.930	16.362	-0.310	-0.310	0.000	0.000	0.000	0.000
65	H	290	GLU	-1	-0.808	-0.845	16.154	-0.361	-0.361	0.000	0.000	0.000	0.000
66	H	291	ILE	0	-0.071	-0.031	18.872	0.018	0.018	0.000	0.000	0.000	0.000
67	H	292	SER	0	-0.079	-0.047	20.425	0.030	0.030	0.000	0.000	0.000	0.000
68	H	293	LEU	0	-0.090	-0.046	21.726	0.023	0.023	0.000	0.000	0.000	0.000
69	H	294	ASP	-1	-0.941	-0.952	22.978	-0.201	-0.201	0.000	0.000	0.000	0.000
70	H	295	SER	0	-0.062	-0.060	20.149	0.009	0.009	0.000	0.000	0.000	0.000
71	H	296	GLY	0	0.078	0.040	22.169	0.017	0.017	0.000	0.000	0.000	0.000
72	H	297	LYS	1	0.768	0.850	17.259	0.368	0.368	0.000	0.000	0.000	0.000
73	H	298	TYR	0	0.017	0.003	17.379	-0.035	-0.035	0.000	0.000	0.000	0.000
74	H	299	CYS	0	0.003	0.029	17.478	0.024	0.024	0.000	0.000	0.000	0.000
75	H	300	PHE	0	0.028	0.022	17.065	-0.072	-0.072	0.000	0.000	0.000	0.000
76	H	301	GLY	0	0.157	0.081	19.423	0.027	0.027	0.000	0.000	0.000	0.000
77	H	302	VAL	0	-0.015	0.000	19.911	-0.036	-0.036	0.000	0.000	0.000	0.000
78	H	303	VAL	0	0.034	0.013	21.044	-0.018	-0.018	0.000	0.000	0.000	0.000
79	H	304	ASP	-1	-0.804	-0.902	22.143	-0.243	-0.243	0.000	0.000	0.000	0.000
80	H	305	THR	0	-0.030	-0.036	15.736	-0.033	-0.033	0.000	0.000	0.000	0.000
81	H	306	MET	0	-0.079	-0.036	16.270	-0.029	-0.029	0.000	0.000	0.000	0.000
82	H	307	ASN	0	0.047	0.024	20.017	0.001	0.001	0.000	0.000	0.000	0.000
83	H	308	ALA	0	-0.019	-0.004	18.319	0.001	0.001	0.000	0.000	0.000	0.000
84	H	309	LEU	0	-0.110	-0.050	14.383	-0.029	-0.029	0.000	0.000	0.000	0.000
85	H	310	GLN	0	-0.104	-0.046	17.779	0.004	0.004	0.000	0.000	0.000	0.000
86	H	311	GLU	-1	-0.891	-0.949	21.206	-0.205	-0.205	0.000	0.000	0.000	0.000
87	H	312	GLY	0	-0.034	-0.010	20.330	-0.025	-0.025	0.000	0.000	0.000	0.000
88	H	313	ALA	0	0.007	-0.002	15.881	-0.016	-0.016	0.000	0.000	0.000	0.000
89	H	314	VAL	0	0.002	0.012	12.633	0.002	0.002	0.000	0.000	0.000	0.000
90	H	315	GLU	-1	-0.905	-0.925	10.402	-0.967	-0.967	0.000	0.000	0.000	0.000
91	H	316	THR	0	-0.028	-0.046	6.701	-0.289	-0.289	0.000	0.000	0.000	0.000
92	H	317	LEU	0	-0.021	-0.006	8.847	0.160	0.160	0.000	0.000	0.000	0.000
93	H	318	LEU	0	-0.018	-0.018	8.775	-0.307	-0.307	0.000	0.000	0.000	0.000
94	H	319	CYS	0	0.031	0.007	9.849	0.198	0.198	0.000	0.000	0.000	0.000
95	H	320	PHE	0	0.048	0.029	10.566	-0.035	-0.035	0.000	0.000	0.000	0.000
96	H	321	ALA	0	-0.018	-0.016	11.196	0.029	0.029	0.000	0.000	0.000	0.000
97	H	322	ASP	-1	-0.979	-0.988	12.486	0.043	0.043	0.000	0.000	0.000	0.000
98	H	323	LEU	0	-0.020	-0.016	15.290	0.005	0.005	0.000	0.000	0.000	0.000
99	H	324	ASP	-1	-0.841	-0.895	17.105	-0.066	-0.066	0.000	0.000	0.000	0.000
100	H	325	MET	0	0.026	0.011	19.168	-0.006	-0.006	0.000	0.000	0.000	0.000
101	H	326	ILE	0	-0.040	0.004	20.293	-0.006	-0.006	0.000	0.000	0.000	0.000
102	H	327	ARG	1	0.926	0.962	20.287	0.196	0.196	0.000	0.000	0.000	0.000
103	H	328	TYR	0	0.044	0.030	23.338	0.008	0.008	0.000	0.000	0.000	0.000
104	H	339	ILE	0	-0.030	-0.018	24.025	0.001	0.001	0.000	0.000	0.000	0.000
105	H	340	THR	0	-0.031	-0.021	27.463	-0.004	-0.004	0.000	0.000	0.000	0.000
106	H	341	TYR	0	0.017	-0.019	21.362	-0.002	-0.002	0.000	0.000	0.000	0.000
107	H	342	MET	0	0.006	0.019	25.179	0.010	0.010	0.000	0.000	0.000	0.000
108	H	343	THR	0	-0.036	-0.053	23.837	-0.003	-0.003	0.000	0.000	0.000	0.000
109	H	344	LYS	1	0.786	0.877	23.921	0.068	0.068	0.000	0.000	0.000	0.000
110	H	345	GLU	-1	-0.796	-0.860	27.986	-0.104	-0.104	0.000	0.000	0.000	0.000
111	H	346	GLN	0	-0.008	-0.024	28.293	0.000	0.000	0.000	0.000	0.000	0.000
112	H	347	GLU	-1	-0.957	-0.978	32.002	-0.045	-0.045	0.000	0.000	0.000	0.000
113	H	348	GLU	-1	-0.986	-0.977	34.622	-0.056	-0.056	0.000	0.000	0.000	0.000
114	H	349	LYS	1	0.838	0.913	34.817	0.061	0.061	0.000	0.000	0.000	0.000
115	H	350	ASP	-1	-0.838	-0.917	36.178	-0.046	-0.046	0.000	0.000	0.000	0.000
116	H	351	SER	0	-0.049	-0.016	33.719	0.002	0.002	0.000	0.000	0.000	0.000
117	H	369	SER	0	-0.007	-0.016	25.281	0.003	0.003	0.000	0.000	0.000	0.000
118	H	370	SER	0	-0.010	-0.007	26.128	-0.003	-0.003	0.000	0.000	0.000	0.000
119	H	371	MET	0	-0.023	0.010	19.623	0.003	0.003	0.000	0.000	0.000	0.000
120	H	372	LEU	0	0.085	0.045	18.380	-0.007	-0.007	0.000	0.000	0.000	0.000
121	H	373	LEU	0	0.007	-0.006	16.769	-0.012	-0.012	0.000	0.000	0.000	0.000
122	H	374	SER	0	0.009	-0.006	13.982	-0.059	-0.059	0.000	0.000	0.000	0.000
123	H	375	GLU	-1	-0.865	-0.918	13.460	-0.045	-0.045	0.000	0.000	0.000	0.000
124	H	376	TRP	0	0.020	-0.017	15.108	-0.012	-0.012	0.000	0.000	0.000	0.000
125	H	377	LEU	0	0.026	0.016	12.601	-0.016	-0.016	0.000	0.000	0.000	0.000
126	H	378	ALA	0	-0.005	-0.007	10.760	-0.094	-0.094	0.000	0.000	0.000	0.000
127	H	379	GLU	-1	-0.890	-0.946	11.717	-0.083	-0.083	0.000	0.000	0.000	0.000
128	H	380	HIS	1	0.824	0.908	14.448	0.276	0.276	0.000	0.000	0.000	0.000
129	H	381	TYR	0	0.023	0.018	7.753	-0.163	-0.163	0.000	0.000	0.000	0.000
130	H	382	LYS	1	0.915	0.958	9.632	0.607	0.607	0.000	0.000	0.000	0.000
131	H	383	ASP	-1	-0.912	-0.938	12.627	-0.296	-0.296	0.000	0.000	0.000	0.000
132	H	384	TYR	0	0.046	0.011	14.540	0.047	0.047	0.000	0.000	0.000	0.000
133	H	385	GLY	0	-0.060	-0.017	13.580	0.013	0.013	0.000	0.000	0.000	0.000
134	H	386	ALA	0	-0.009	0.027	9.933	-0.075	-0.075	0.000	0.000	0.000	0.000
135	H	387	ASN	0	-0.094	-0.064	6.436	0.129	0.129	0.000	0.000	0.000	0.000
136	H	388	LEU	0	0.031	0.014	6.451	0.236	0.236	0.000	0.000	0.000	0.000
137	H	389	GLU	-1	-0.905	-0.959	2.616	-15.477	-10.232	2.190	-3.807	-3.628	-0.045
138	H	390	PHE	0	-0.023	-0.008	5.435	0.595	0.595	0.000	0.000	0.000	0.000
139	H	391	VAL	0	-0.046	-0.026	6.873	-0.020	-0.020	0.000	0.000	0.000	0.000
140	H	392	SER	0	-0.013	-0.014	9.556	0.124	0.124	0.000	0.000	0.000	0.000
141	H	393	ASP	-1	-0.842	-0.919	12.580	-0.113	-0.113	0.000	0.000	0.000	0.000
142	H	394	ARG	1	0.825	0.906	14.136	-0.023	-0.023	0.000	0.000	0.000	0.000
143	H	395	SER	0	-0.046	-0.048	12.929	-0.005	-0.005	0.000	0.000	0.000	0.000
144	H	396	GLN	0	0.002	0.002	15.342	-0.027	-0.027	0.000	0.000	0.000	0.000
145	H	397	GLU	-1	-0.747	-0.897	14.034	-0.243	-0.243	0.000	0.000	0.000	0.000
146	H	398	GLY	0	0.063	0.041	14.377	-0.020	-0.020	0.000	0.000	0.000	0.000
147	H	399	MET	0	-0.022	-0.020	15.046	-0.002	-0.002	0.000	0.000	0.000	0.000
148	H	400	GLN	0	-0.039	-0.018	18.442	0.006	0.006	0.000	0.000	0.000	0.000
149	H	401	PHE	0	-0.027	-0.010	13.495	-0.003	-0.003	0.000	0.000	0.000	0.000
150	H	402	VAL	0	0.013	-0.001	15.998	-0.008	-0.008	0.000	0.000	0.000	0.000
151	H	403	LYS	1	0.873	0.933	18.385	0.108	0.108	0.000	0.000	0.000	0.000
152	H	404	GLY	0	-0.010	0.000	20.861	0.018	0.018	0.000	0.000	0.000	0.000
153	H	405	PHE	0	0.010	-0.001	18.817	-0.002	-0.002	0.000	0.000	0.000	0.000
154	H	406	GLY	0	0.002	0.007	19.696	-0.024	-0.024	0.000	0.000	0.000	0.000
155	H	407	GLY	0	-0.006	0.010	16.639	0.012	0.012	0.000	0.000	0.000	0.000
156	H	408	ILE	0	-0.034	-0.038	14.846	-0.033	-0.033	0.000	0.000	0.000	0.000
157	H	409	GLY	0	-0.040	-0.018	14.497	0.062	0.062	0.000	0.000	0.000	0.000
158	H	410	ALA	0	-0.048	-0.044	12.796	-0.115	-0.115	0.000	0.000	0.000	0.000
159	H	411	VAL	0	0.032	0.047	11.343	0.074	0.074	0.000	0.000	0.000	0.000
160	H	412	MET	0	0.029	0.015	13.514	-0.062	-0.062	0.000	0.000	0.000	0.000
161	H	413	ARG	1	0.907	0.959	11.832	0.625	0.625	0.000	0.000	0.000	0.000
162	H	414	TYR	0	-0.030	-0.042	17.001	0.024	0.024	0.000	0.000	0.000	0.000
163	H	415	GLN	0	-0.039	-0.005	20.606	-0.002	-0.002	0.000	0.000	0.000	0.000
164	H	416	LEU	0	-0.010	-0.027	21.353	0.001	0.001	0.000	0.000	0.000	0.000
165	H	417	ASP	-1	-0.892	-0.919	24.651	-0.183	-0.183	0.000	0.000	0.000	0.000
166	H	418	LEU	0	-0.046	-0.012	22.616	-0.011	-0.011	0.000	0.000	0.000	0.000
167	H	419	SER	0	0.043	0.014	26.668	0.019	0.019	0.000	0.000	0.000	0.000
168	H	420	MET	0	-0.123	-0.052	27.181	-0.004	-0.004	0.000	0.000	0.000	0.000
169	H	421	LEU	0	0.043	-0.004	28.332	-0.013	-0.013	0.000	0.000	0.000	0.000
170	H	422	ASP	-1	-0.938	-0.987	31.648	-0.118	-0.118	0.000	0.000	0.000	0.000
171	H	423	PRO	0	-0.100	-0.097	33.037	-0.004	-0.004	0.000	0.000	0.000	0.000
172	H	424	GLU	-1	-0.855	-0.955	33.762	-0.136	-0.136	0.000	0.000	0.000	0.000
173	H	425	SER	0	-0.141	0.086	35.988	-0.001	-0.001	0.000	0.000	0.000	0.000
174	H	426	ASP	-1	-0.869	-0.942	38.683	-0.095	-0.095	0.000	0.000	0.000	0.000
175	H	427	GLU	-1	-1.055	-1.053	39.961	-0.084	-0.084	0.000	0.000	0.000	0.000

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