FMO DATABASE

FMODB ID: 63VRZ

Calculation Name: 6WIQ-AB-Xray112

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 6WIQ

Chain ID: AB

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-04-27

Reference: K. Kato Y. Handa, Y. Kawashima, K. Fukuzawa et.al., FMO calculation for SARS Cov-2 related proteins. 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	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	195
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2082890.873959
FMO2-HF: Nuclear repulsion	2004674.381746
FMO2-HF: Total energy	-78216.492213
FMO2-MP2: Total energy	-78436.239894

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(A:5:ALA )

Summations of interaction energy for fragment #1(A: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.
-3.249	-1.091	-0.013	-1.166	-0.978	0.004

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.015 / q_NPA : ******

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].	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	A	7	LYS	1	0.963	3.815	0.021	1.901	-0.016	-1.096	-0.768	0.004
4	A	8	MET	0	-0.008	4.827	-0.128	-0.128	0.000	0.000	0.000	0.000
5	A	9	SER	0	-0.033	3.773	-1.493	-1.215	0.003	-0.070	-0.210	0.000
6	A	10	ASP	-1	-0.779	5.698	-0.210	-0.210	0.000	0.000	0.000	0.000
7	A	11	VAL	0	-0.020	8.651	-0.252	-0.252	0.000	0.000	0.000	0.000
8	A	12	LYS	1	0.826	7.634	-1.714	-1.714	0.000	0.000	0.000	0.000
9	A	13	CYS	0	0.019	9.862	-0.215	-0.215	0.000	0.000	0.000	0.000
10	A	14	THR	0	-0.007	11.520	-0.154	-0.154	0.000	0.000	0.000	0.000
11	A	15	SER	0	-0.018	13.731	-0.075	-0.075	0.000	0.000	0.000	0.000
12	A	16	VAL	0	0.019	14.004	-0.059	-0.059	0.000	0.000	0.000	0.000
13	A	17	VAL	0	0.009	15.934	-0.057	-0.057	0.000	0.000	0.000	0.000
14	A	18	LEU	0	0.004	18.024	-0.037	-0.037	0.000	0.000	0.000	0.000
15	A	19	LEU	0	0.008	19.421	-0.030	-0.030	0.000	0.000	0.000	0.000
16	A	20	SER	0	0.016	20.531	-0.031	-0.031	0.000	0.000	0.000	0.000
17	A	21	VAL	0	-0.002	22.136	-0.023	-0.023	0.000	0.000	0.000	0.000
18	A	22	LEU	0	0.000	23.659	-0.019	-0.019	0.000	0.000	0.000	0.000
19	A	23	GLN	0	-0.016	24.605	-0.012	-0.012	0.000	0.000	0.000	0.000
20	A	24	GLN	0	-0.046	26.074	-0.014	-0.014	0.000	0.000	0.000	0.000
21	A	25	LEU	0	-0.036	27.691	-0.012	-0.012	0.000	0.000	0.000	0.000
22	A	26	ARG	1	0.848	30.376	-0.084	-0.084	0.000	0.000	0.000	0.000
23	A	27	VAL	0	0.082	28.633	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	28	GLU	-1	-0.933	28.422	0.125	0.125	0.000	0.000	0.000	0.000
25	A	29	SER	0	-0.071	30.875	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	30	SER	0	0.017	32.944	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	31	SER	0	0.065	31.943	0.006	0.006	0.000	0.000	0.000	0.000
28	A	32	LYS	1	0.869	31.456	-0.111	-0.111	0.000	0.000	0.000	0.000
29	A	33	LEU	0	0.036	28.951	0.007	0.007	0.000	0.000	0.000	0.000
30	A	34	TRP	0	0.070	24.355	0.018	0.018	0.000	0.000	0.000	0.000
31	A	35	ALA	0	0.040	26.305	0.015	0.015	0.000	0.000	0.000	0.000
32	A	36	GLN	0	0.023	25.777	0.004	0.004	0.000	0.000	0.000	0.000
33	A	37	CYS	0	-0.021	23.655	0.017	0.017	0.000	0.000	0.000	0.000
34	A	38	VAL	0	0.023	21.855	0.029	0.029	0.000	0.000	0.000	0.000
35	A	39	GLN	0	-0.014	20.851	0.016	0.016	0.000	0.000	0.000	0.000
36	A	40	LEU	0	0.027	20.108	0.025	0.025	0.000	0.000	0.000	0.000
37	A	41	HIS	0	-0.003	17.030	0.069	0.069	0.000	0.000	0.000	0.000
38	A	42	ASN	0	-0.030	16.152	0.069	0.069	0.000	0.000	0.000	0.000
39	A	43	ASP	-1	-0.819	16.022	0.352	0.352	0.000	0.000	0.000	0.000
40	A	44	ILE	0	-0.031	12.622	0.075	0.075	0.000	0.000	0.000	0.000
41	A	45	LEU	0	-0.011	11.399	0.203	0.203	0.000	0.000	0.000	0.000
42	A	46	LEU	0	-0.035	10.925	0.134	0.134	0.000	0.000	0.000	0.000
43	A	47	ALA	0	0.033	11.332	-0.035	-0.035	0.000	0.000	0.000	0.000
44	A	48	LYS	1	0.930	8.803	-0.254	-0.254	0.000	0.000	0.000	0.000
45	A	49	ASP	-1	-0.774	7.749	0.672	0.672	0.000	0.000	0.000	0.000
46	A	50	THR	0	0.051	8.139	0.073	0.073	0.000	0.000	0.000	0.000
47	A	51	THR	0	-0.058	10.434	-0.041	-0.041	0.000	0.000	0.000	0.000
48	A	52	GLU	-1	-0.891	13.464	0.394	0.394	0.000	0.000	0.000	0.000
49	A	53	ALA	0	-0.029	11.193	-0.015	-0.015	0.000	0.000	0.000	0.000
50	A	54	PHE	0	0.018	11.976	-0.017	-0.017	0.000	0.000	0.000	0.000
51	A	55	GLU	-1	-0.817	15.413	0.185	0.185	0.000	0.000	0.000	0.000
52	A	56	LYS	1	0.831	16.663	-0.375	-0.375	0.000	0.000	0.000	0.000
53	A	57	MET	0	-0.018	15.830	-0.016	-0.016	0.000	0.000	0.000	0.000
54	A	58	VAL	0	0.015	17.955	-0.033	-0.033	0.000	0.000	0.000	0.000
55	A	59	SER	0	-0.007	21.139	-0.019	-0.019	0.000	0.000	0.000	0.000
56	A	60	LEU	0	0.002	18.699	-0.021	-0.021	0.000	0.000	0.000	0.000
57	A	61	LEU	0	-0.003	20.636	-0.018	-0.018	0.000	0.000	0.000	0.000
58	A	62	SER	0	-0.019	22.646	-0.026	-0.026	0.000	0.000	0.000	0.000
59	A	63	VAL	0	0.015	25.332	-0.017	-0.017	0.000	0.000	0.000	0.000
60	A	64	LEU	0	-0.020	24.219	-0.012	-0.012	0.000	0.000	0.000	0.000
61	A	65	LEU	0	-0.019	25.511	-0.012	-0.012	0.000	0.000	0.000	0.000
62	A	66	SER	0	-0.045	28.563	-0.011	-0.011	0.000	0.000	0.000	0.000
63	A	67	MET	0	-0.071	29.488	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	68	GLN	0	0.048	32.254	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	69	GLY	0	-0.014	34.605	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	70	ALA	0	-0.073	30.445	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	71	VAL	0	-0.005	27.626	0.000	0.000	0.000	0.000	0.000	0.000
68	A	72	ASP	-1	-0.799	30.848	0.074	0.074	0.000	0.000	0.000	0.000
69	A	73	ILE	0	0.027	27.142	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	74	ASN	0	0.022	29.822	0.000	0.000	0.000	0.000	0.000	0.000
71	A	75	LYS	1	0.932	32.516	-0.070	-0.070	0.000	0.000	0.000	0.000
72	A	76	LEU	0	0.017	26.264	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	77	CYS	0	-0.090	28.516	0.001	0.001	0.000	0.000	0.000	0.000
74	A	78	GLU	-1	-0.923	29.540	0.044	0.044	0.000	0.000	0.000	0.000
75	A	79	GLU	-1	-0.900	30.022	0.064	0.064	0.000	0.000	0.000	0.000
76	A	80	MET	0	-0.095	23.387	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	81	LEU	0	-0.038	28.542	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	82	ASP	-1	-0.877	30.994	0.031	0.031	0.000	0.000	0.000	0.000
79	A	83	ASN	0	-0.086	29.305	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	84	ARG	1	0.825	26.728	-0.037	-0.037	0.000	0.000	0.000	0.000
81	B	77	GLU	-1	-0.799	36.739	0.065	0.065	0.000	0.000	0.000	0.000
82	B	78	ASP	-1	-0.797	36.152	0.046	0.046	0.000	0.000	0.000	0.000
83	B	79	LYS	1	0.875	34.587	-0.038	-0.038	0.000	0.000	0.000	0.000
84	B	80	ARG	1	0.936	31.394	-0.084	-0.084	0.000	0.000	0.000	0.000
85	B	81	ALA	0	0.035	31.246	0.007	0.007	0.000	0.000	0.000	0.000
86	B	82	LYS	1	0.923	31.320	-0.041	-0.041	0.000	0.000	0.000	0.000
87	B	83	VAL	0	0.010	26.378	0.002	0.002	0.000	0.000	0.000	0.000
88	B	84	THR	0	-0.016	26.611	0.010	0.010	0.000	0.000	0.000	0.000
89	B	85	SER	0	0.076	27.017	0.010	0.010	0.000	0.000	0.000	0.000
90	B	86	ALA	0	-0.021	25.370	0.003	0.003	0.000	0.000	0.000	0.000
91	B	87	MET	0	-0.035	21.554	0.012	0.012	0.000	0.000	0.000	0.000
92	B	88	GLN	0	0.032	22.102	0.014	0.014	0.000	0.000	0.000	0.000
93	B	89	THR	0	0.050	23.456	0.009	0.009	0.000	0.000	0.000	0.000
94	B	90	MET	0	-0.040	18.025	0.015	0.015	0.000	0.000	0.000	0.000
95	B	91	LEU	0	0.022	18.587	0.022	0.022	0.000	0.000	0.000	0.000
96	B	92	PHE	0	0.045	18.885	0.028	0.028	0.000	0.000	0.000	0.000
97	B	93	THR	0	-0.040	18.398	-0.005	-0.005	0.000	0.000	0.000	0.000
98	B	94	MET	0	-0.028	11.745	-0.025	-0.025	0.000	0.000	0.000	0.000
99	B	95	LEU	0	-0.015	15.488	0.034	0.034	0.000	0.000	0.000	0.000
100	B	96	ARG	1	0.951	17.623	-0.106	-0.106	0.000	0.000	0.000	0.000
101	B	97	LYS	1	0.839	10.670	-0.308	-0.308	0.000	0.000	0.000	0.000
102	B	98	LEU	0	-0.106	11.757	0.019	0.019	0.000	0.000	0.000	0.000
103	B	99	ASP	-1	-0.867	14.547	0.122	0.122	0.000	0.000	0.000	0.000
104	B	100	ASN	0	0.032	15.977	-0.019	-0.019	0.000	0.000	0.000	0.000
105	B	101	ASP	-1	-0.832	17.948	0.124	0.124	0.000	0.000	0.000	0.000
106	B	102	ALA	0	-0.014	20.361	-0.013	-0.013	0.000	0.000	0.000	0.000
107	B	103	LEU	0	-0.038	16.830	-0.004	-0.004	0.000	0.000	0.000	0.000
108	B	104	ASN	0	-0.020	20.665	-0.003	-0.003	0.000	0.000	0.000	0.000
109	B	105	ASN	0	-0.010	22.940	-0.013	-0.013	0.000	0.000	0.000	0.000
110	B	106	ILE	0	0.031	22.832	-0.010	-0.010	0.000	0.000	0.000	0.000
111	B	107	ILE	0	-0.009	21.534	-0.007	-0.007	0.000	0.000	0.000	0.000
112	B	108	ASN	0	-0.039	25.989	-0.011	-0.011	0.000	0.000	0.000	0.000
113	B	109	ASN	0	0.031	28.376	-0.014	-0.014	0.000	0.000	0.000	0.000
114	B	110	ALA	0	0.004	28.792	-0.006	-0.006	0.000	0.000	0.000	0.000
115	B	111	ARG	1	0.843	28.846	-0.084	-0.084	0.000	0.000	0.000	0.000
116	B	112	ASP	-1	-0.894	31.676	0.066	0.066	0.000	0.000	0.000	0.000
117	B	113	GLY	0	-0.006	34.089	-0.005	-0.005	0.000	0.000	0.000	0.000
118	B	114	CYS	0	-0.124	33.490	0.000	0.000	0.000	0.000	0.000	0.000
119	B	115	VAL	0	0.019	31.686	0.008	0.008	0.000	0.000	0.000	0.000
120	B	116	PRO	0	-0.025	28.920	-0.006	-0.006	0.000	0.000	0.000	0.000
121	B	117	LEU	0	0.030	32.250	0.000	0.000	0.000	0.000	0.000	0.000
122	B	118	ASN	0	-0.056	32.211	-0.004	-0.004	0.000	0.000	0.000	0.000
123	B	119	ILE	0	-0.034	26.147	0.003	0.003	0.000	0.000	0.000	0.000
124	B	120	ILE	0	0.036	25.565	-0.007	-0.007	0.000	0.000	0.000	0.000
125	B	121	PRO	0	-0.032	25.695	0.019	0.019	0.000	0.000	0.000	0.000
126	B	122	LEU	0	0.036	20.623	0.000	0.000	0.000	0.000	0.000	0.000
127	B	123	THR	0	-0.025	24.760	-0.001	-0.001	0.000	0.000	0.000	0.000
128	B	124	THR	0	0.018	27.188	-0.003	-0.003	0.000	0.000	0.000	0.000
129	B	125	ALA	0	-0.004	29.754	-0.001	-0.001	0.000	0.000	0.000	0.000
130	B	126	ALA	0	-0.014	30.151	-0.004	-0.004	0.000	0.000	0.000	0.000
131	B	127	LYS	1	0.961	32.275	-0.081	-0.081	0.000	0.000	0.000	0.000
132	B	128	LEU	0	-0.030	29.814	0.009	0.009	0.000	0.000	0.000	0.000
133	B	129	MET	0	-0.039	33.096	-0.007	-0.007	0.000	0.000	0.000	0.000
134	B	130	VAL	0	0.016	32.446	0.006	0.006	0.000	0.000	0.000	0.000
135	B	131	VAL	0	0.030	35.051	-0.006	-0.006	0.000	0.000	0.000	0.000
136	B	132	ILE	0	0.015	36.383	0.003	0.003	0.000	0.000	0.000	0.000
137	B	133	PRO	0	0.001	37.448	-0.004	-0.004	0.000	0.000	0.000	0.000
138	B	134	ASP	-1	-0.756	40.373	0.048	0.048	0.000	0.000	0.000	0.000
139	B	135	TYR	0	0.042	41.415	0.001	0.001	0.000	0.000	0.000	0.000
140	B	136	ASN	0	-0.064	40.850	0.000	0.000	0.000	0.000	0.000	0.000
141	B	137	THR	0	0.009	35.698	0.002	0.002	0.000	0.000	0.000	0.000
142	B	138	TYR	0	0.033	37.461	0.004	0.004	0.000	0.000	0.000	0.000
143	B	139	LYS	1	0.948	38.977	-0.038	-0.038	0.000	0.000	0.000	0.000
144	B	140	ASN	0	-0.050	33.459	-0.003	-0.003	0.000	0.000	0.000	0.000
145	B	141	THR	0	-0.022	33.164	0.003	0.003	0.000	0.000	0.000	0.000
146	B	142	CYS	0	-0.088	35.264	0.004	0.004	0.000	0.000	0.000	0.000
147	B	143	ASP	-1	-0.889	37.643	0.044	0.044	0.000	0.000	0.000	0.000
148	B	144	GLY	0	0.009	39.218	0.001	0.001	0.000	0.000	0.000	0.000
149	B	145	THR	0	-0.008	40.161	0.000	0.000	0.000	0.000	0.000	0.000
150	B	146	THR	0	-0.029	34.362	0.004	0.004	0.000	0.000	0.000	0.000
151	B	147	PHE	0	-0.005	32.903	-0.001	-0.001	0.000	0.000	0.000	0.000
152	B	148	THR	0	0.011	29.805	0.007	0.007	0.000	0.000	0.000	0.000
153	B	149	TYR	0	0.023	28.855	0.003	0.003	0.000	0.000	0.000	0.000
154	B	150	ALA	0	-0.010	24.655	0.006	0.006	0.000	0.000	0.000	0.000
155	B	151	SER	0	-0.029	22.829	0.009	0.009	0.000	0.000	0.000	0.000
156	B	152	ALA	0	0.007	24.447	0.006	0.006	0.000	0.000	0.000	0.000
157	B	153	LEU	0	0.010	26.952	-0.006	-0.006	0.000	0.000	0.000	0.000
158	B	154	TRP	0	-0.050	27.285	0.006	0.006	0.000	0.000	0.000	0.000
159	B	155	GLU	-1	-0.862	32.896	0.060	0.060	0.000	0.000	0.000	0.000
160	B	156	ILE	0	0.005	36.377	0.003	0.003	0.000	0.000	0.000	0.000
161	B	157	GLN	0	-0.094	38.364	-0.005	-0.005	0.000	0.000	0.000	0.000
162	B	158	GLN	0	-0.051	41.089	-0.004	-0.004	0.000	0.000	0.000	0.000
163	B	159	VAL	0	0.042	41.677	0.004	0.004	0.000	0.000	0.000	0.000
164	B	160	VAL	0	-0.013	43.729	-0.003	-0.003	0.000	0.000	0.000	0.000
165	B	161	ASP	-1	-0.777	44.870	0.047	0.047	0.000	0.000	0.000	0.000
166	B	162	ALA	0	-0.005	46.273	0.002	0.002	0.000	0.000	0.000	0.000
167	B	163	ASP	-1	-0.943	47.543	0.041	0.041	0.000	0.000	0.000	0.000
168	B	164	SER	0	-0.113	47.596	0.000	0.000	0.000	0.000	0.000	0.000
169	B	165	LYS	1	0.892	48.631	-0.041	-0.041	0.000	0.000	0.000	0.000
170	B	166	ILE	0	-0.025	47.294	0.001	0.001	0.000	0.000	0.000	0.000
171	B	167	VAL	0	-0.007	47.292	-0.002	-0.002	0.000	0.000	0.000	0.000
172	B	168	GLN	0	-0.054	47.269	0.001	0.001	0.000	0.000	0.000	0.000
173	B	169	LEU	0	0.037	43.218	0.000	0.000	0.000	0.000	0.000	0.000
174	B	170	SER	0	-0.024	46.788	0.000	0.000	0.000	0.000	0.000	0.000
175	B	171	GLU	-1	-0.868	49.948	0.037	0.037	0.000	0.000	0.000	0.000
176	B	172	ILE	0	-0.003	44.482	-0.001	-0.001	0.000	0.000	0.000	0.000
177	B	173	SER	0	-0.003	47.349	0.000	0.000	0.000	0.000	0.000	0.000
178	B	174	MET	0	-0.032	48.731	0.001	0.001	0.000	0.000	0.000	0.000
179	B	175	ASP	-1	-0.914	49.842	0.027	0.027	0.000	0.000	0.000	0.000
180	B	176	ASN	0	-0.025	52.241	-0.002	-0.002	0.000	0.000	0.000	0.000
181	B	177	SER	0	0.013	47.597	0.001	0.001	0.000	0.000	0.000	0.000
182	B	178	PRO	0	-0.021	49.925	0.002	0.002	0.000	0.000	0.000	0.000
183	B	179	ASN	0	-0.040	51.725	-0.001	-0.001	0.000	0.000	0.000	0.000
184	B	180	LEU	0	-0.015	48.209	0.000	0.000	0.000	0.000	0.000	0.000
185	B	181	ALA	0	0.003	49.757	0.000	0.000	0.000	0.000	0.000	0.000
186	B	182	TRP	0	-0.042	42.650	0.003	0.003	0.000	0.000	0.000	0.000
187	B	183	PRO	0	-0.031	41.545	-0.001	-0.001	0.000	0.000	0.000	0.000
188	B	184	LEU	0	0.011	42.410	-0.001	-0.001	0.000	0.000	0.000	0.000
189	B	185	ILE	0	-0.033	39.249	0.005	0.005	0.000	0.000	0.000	0.000
190	B	186	VAL	0	0.033	37.063	-0.003	-0.003	0.000	0.000	0.000	0.000
191	B	187	THR	0	-0.051	37.522	0.006	0.006	0.000	0.000	0.000	0.000
192	B	188	ALA	0	0.034	34.801	-0.005	-0.005	0.000	0.000	0.000	0.000
193	B	189	LEU	0	-0.056	33.770	0.005	0.005	0.000	0.000	0.000	0.000
194	B	190	ARG	1	0.835	23.043	-0.177	-0.177	0.000	0.000	0.000	0.000
195	B	191	ALA	0	0.048	28.929	-0.005	-0.005	0.000	0.000	0.000	0.000

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