FMO DATABASE

FMODB ID: 94642

Calculation Name: 2WST-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2WST

Chain ID: A

ChEMBL ID:

UniProt ID: Q83467

Base Structure: X-ray

Registration Date: 2023-09-20

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	176
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1733183.110414
FMO2-HF: Nuclear repulsion	1666751.69844
FMO2-HF: Total energy	-66431.411974
FMO2-MP2: Total energy	-66624.961028

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:116:LEU)

Summations of interaction energy for fragment #1(A:116:LEU)

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.
-4.961	0.3	1.3	-2.17	-4.39	-0.01

Interaction energy analysis for fragmet #1(A:116:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.032 / q_NPA : -0.024

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	A	118	TYR	0	-0.013	-0.006	2.675	-4.220	0.080	1.250	-1.876	-3.674	-0.008
4	A	119	PRO	0	0.013	0.020	4.958	0.254	0.343	-0.001	-0.005	-0.082	0.000
5	A	120	THR	0	0.005	-0.017	8.262	-0.058	-0.058	0.000	0.000	0.000	0.000
6	A	121	LEU	0	-0.041	-0.005	11.162	0.070	0.070	0.000	0.000	0.000	0.000
7	A	122	TRP	0	-0.011	-0.024	13.839	-0.010	-0.010	0.000	0.000	0.000	0.000
8	A	123	THR	0	0.034	0.021	17.617	0.010	0.010	0.000	0.000	0.000	0.000
9	A	124	GLY	0	0.013	0.020	20.194	0.019	0.019	0.000	0.000	0.000	0.000
10	A	125	PRO	0	-0.022	-0.012	21.842	-0.011	-0.011	0.000	0.000	0.000	0.000
11	A	126	ALA	0	-0.034	-0.047	23.512	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	127	PRO	0	-0.024	0.017	24.922	0.009	0.009	0.000	0.000	0.000	0.000
13	A	128	GLU	-1	-0.888	-0.951	27.309	-0.039	-0.039	0.000	0.000	0.000	0.000
14	A	129	ALA	0	-0.047	-0.026	29.736	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	130	ASN	0	-0.019	-0.017	25.702	0.003	0.003	0.000	0.000	0.000	0.000
16	A	131	VAL	0	-0.005	0.001	27.473	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	132	THR	0	0.024	0.021	29.930	0.006	0.006	0.000	0.000	0.000	0.000
18	A	133	PHE	0	0.023	0.014	31.964	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	134	SER	0	0.004	-0.014	33.991	0.004	0.004	0.000	0.000	0.000	0.000
20	A	135	GLY	0	-0.002	0.001	35.445	0.002	0.002	0.000	0.000	0.000	0.000
21	A	136	GLU	-1	-0.806	-0.839	36.440	-0.051	-0.051	0.000	0.000	0.000	0.000
22	A	137	ASN	0	-0.036	-0.015	37.596	0.000	0.000	0.000	0.000	0.000	0.000
23	A	138	SER	0	0.005	-0.015	36.365	0.002	0.002	0.000	0.000	0.000	0.000
24	A	139	PRO	0	-0.025	-0.017	31.981	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	140	SER	0	-0.007	-0.021	33.942	0.002	0.002	0.000	0.000	0.000	0.000
26	A	141	GLY	0	0.046	0.006	32.764	0.001	0.001	0.000	0.000	0.000	0.000
27	A	142	ILE	0	-0.059	-0.015	28.531	0.000	0.000	0.000	0.000	0.000	0.000
28	A	143	LEU	0	0.006	0.007	23.662	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	144	ARG	1	0.914	0.962	24.242	0.087	0.087	0.000	0.000	0.000	0.000
30	A	145	LEU	0	0.048	0.011	19.220	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	146	CYS	0	-0.017	-0.007	15.803	0.008	0.008	0.000	0.000	0.000	0.000
32	A	147	LEU	0	0.026	0.027	13.478	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	148	SER	0	0.017	-0.007	10.665	0.019	0.019	0.000	0.000	0.000	0.000
34	A	149	ARG	1	0.832	0.897	5.495	1.327	1.327	0.000	0.000	0.000	0.000
35	A	150	THR	0	0.011	0.016	7.195	-0.170	-0.170	0.000	0.000	0.000	0.000
36	A	151	GLY	0	0.025	0.012	6.079	0.237	0.237	0.000	0.000	0.000	0.000
37	A	152	GLY	0	0.027	0.015	6.019	-0.142	-0.142	0.000	0.000	0.000	0.000
38	A	153	THR	0	-0.021	-0.008	8.358	0.075	0.075	0.000	0.000	0.000	0.000
39	A	154	VAL	0	-0.009	0.009	10.043	-0.116	-0.116	0.000	0.000	0.000	0.000
40	A	155	ILE	0	-0.014	-0.012	11.818	0.081	0.081	0.000	0.000	0.000	0.000
41	A	156	GLY	0	0.029	0.007	14.285	-0.026	-0.026	0.000	0.000	0.000	0.000
42	A	157	THR	0	-0.052	-0.024	17.014	0.017	0.017	0.000	0.000	0.000	0.000
43	A	158	LEU	0	-0.005	-0.011	20.256	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	159	SER	0	-0.036	-0.015	23.351	0.009	0.009	0.000	0.000	0.000	0.000
45	A	160	VAL	0	0.003	-0.006	26.745	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	161	GLN	0	0.027	0.012	29.439	0.003	0.003	0.000	0.000	0.000	0.000
47	A	162	GLY	0	0.008	-0.003	32.623	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	163	SER	0	-0.049	-0.024	35.334	0.002	0.002	0.000	0.000	0.000	0.000
49	A	164	LEU	0	0.003	0.026	37.025	0.000	0.000	0.000	0.000	0.000	0.000
50	A	165	THR	0	-0.061	-0.059	40.105	0.004	0.004	0.000	0.000	0.000	0.000
51	A	166	ASN	0	-0.066	-0.023	42.839	0.003	0.003	0.000	0.000	0.000	0.000
52	A	167	PRO	0	0.017	0.002	43.377	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	168	SER	0	0.027	0.016	40.250	0.001	0.001	0.000	0.000	0.000	0.000
54	A	169	THR	0	-0.010	-0.011	42.982	0.001	0.001	0.000	0.000	0.000	0.000
55	A	170	GLY	0	-0.008	-0.015	41.775	0.000	0.000	0.000	0.000	0.000	0.000
56	A	171	GLN	0	0.042	0.019	40.328	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	172	THR	0	-0.071	-0.029	34.857	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	173	LEU	0	0.008	0.001	33.868	0.004	0.004	0.000	0.000	0.000	0.000
59	A	174	GLY	0	-0.007	0.008	31.194	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	175	MET	0	-0.042	-0.017	27.212	0.008	0.008	0.000	0.000	0.000	0.000
61	A	176	ASN	0	0.006	-0.018	25.610	-0.012	-0.012	0.000	0.000	0.000	0.000
62	A	177	LEU	0	0.000	0.008	20.966	0.009	0.009	0.000	0.000	0.000	0.000
63	A	178	TYR	0	0.023	0.007	21.653	-0.011	-0.011	0.000	0.000	0.000	0.000
64	A	179	PHE	0	0.035	0.016	16.923	0.003	0.003	0.000	0.000	0.000	0.000
65	A	180	ASP	-1	-0.741	-0.859	16.372	-0.184	-0.184	0.000	0.000	0.000	0.000
66	A	181	ALA	0	-0.004	-0.022	15.098	-0.026	-0.026	0.000	0.000	0.000	0.000
67	A	182	ASP	-1	-0.897	-0.951	12.090	-0.246	-0.246	0.000	0.000	0.000	0.000
68	A	183	GLY	0	0.015	0.002	11.873	-0.053	-0.053	0.000	0.000	0.000	0.000
69	A	184	ASN	0	-0.068	-0.046	14.059	0.014	0.014	0.000	0.000	0.000	0.000
70	A	185	VAL	0	-0.017	0.000	17.330	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	186	LEU	0	0.005	-0.006	20.322	0.019	0.019	0.000	0.000	0.000	0.000
72	A	187	SER	0	0.001	-0.011	23.132	0.001	0.001	0.000	0.000	0.000	0.000
73	A	188	GLU	-1	-0.844	-0.893	26.706	-0.096	-0.096	0.000	0.000	0.000	0.000
74	A	189	SER	0	-0.017	-0.009	24.125	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	190	ASN	0	-0.008	-0.007	26.468	0.001	0.001	0.000	0.000	0.000	0.000
76	A	191	LEU	0	-0.020	0.010	22.193	0.006	0.006	0.000	0.000	0.000	0.000
77	A	192	VAL	0	0.039	0.006	25.809	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	193	ARG	1	0.953	0.956	22.980	0.075	0.075	0.000	0.000	0.000	0.000
79	A	194	GLY	0	-0.019	0.007	22.672	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	195	SER	0	-0.029	-0.017	23.613	0.007	0.007	0.000	0.000	0.000	0.000
81	A	196	TRP	0	-0.014	-0.023	15.628	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	197	GLY	0	0.038	0.022	16.811	0.017	0.017	0.000	0.000	0.000	0.000
83	A	198	MET	0	0.005	0.021	9.539	-0.018	-0.018	0.000	0.000	0.000	0.000
84	A	199	LYS	1	0.795	0.909	13.707	0.146	0.146	0.000	0.000	0.000	0.000
85	A	200	ASP	-1	-0.836	-0.901	13.666	0.082	0.082	0.000	0.000	0.000	0.000
86	A	201	GLN	0	-0.047	-0.033	16.010	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	202	ASP	-1	-0.881	-0.936	18.430	-0.080	-0.080	0.000	0.000	0.000	0.000
88	A	203	THR	0	-0.052	-0.032	19.181	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	204	LEU	0	0.016	0.005	18.412	-0.019	-0.019	0.000	0.000	0.000	0.000
90	A	205	VAL	0	0.003	0.001	15.230	0.019	0.019	0.000	0.000	0.000	0.000
91	A	206	THR	0	0.034	0.002	16.512	-0.024	-0.024	0.000	0.000	0.000	0.000
92	A	207	PRO	0	-0.053	-0.012	16.617	-0.014	-0.014	0.000	0.000	0.000	0.000
93	A	208	ILE	0	0.001	-0.001	12.196	0.005	0.005	0.000	0.000	0.000	0.000
94	A	209	ALA	0	0.031	0.001	10.625	0.019	0.019	0.000	0.000	0.000	0.000
95	A	210	ASN	0	-0.052	-0.032	5.576	-0.051	-0.051	0.000	0.000	0.000	0.000
96	A	211	GLY	0	0.077	0.038	7.004	-0.206	-0.206	0.000	0.000	0.000	0.000
97	A	212	GLN	0	0.052	0.013	6.935	-0.042	-0.042	0.000	0.000	0.000	0.000
98	A	213	TYR	0	-0.051	-0.013	3.308	-1.108	-0.236	0.051	-0.289	-0.634	-0.002
99	A	214	LEU	0	0.002	0.012	7.171	-0.072	-0.072	0.000	0.000	0.000	0.000
100	A	215	MET	0	-0.006	0.032	10.224	0.112	0.112	0.000	0.000	0.000	0.000
101	A	216	PRO	0	0.008	-0.007	11.887	-0.059	-0.059	0.000	0.000	0.000	0.000
102	A	217	ASN	0	-0.015	-0.010	10.699	0.082	0.082	0.000	0.000	0.000	0.000
103	A	218	LEU	0	0.026	0.002	13.254	0.038	0.038	0.000	0.000	0.000	0.000
104	A	219	THR	0	-0.072	-0.026	15.092	0.036	0.036	0.000	0.000	0.000	0.000
105	A	220	ALA	0	-0.045	-0.018	15.612	0.019	0.019	0.000	0.000	0.000	0.000
106	A	221	TYR	0	-0.009	0.000	15.084	0.001	0.001	0.000	0.000	0.000	0.000
107	A	222	PRO	0	0.022	0.030	18.778	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	223	ARG	1	0.863	0.899	19.643	0.182	0.182	0.000	0.000	0.000	0.000
109	A	224	LEU	0	-0.048	-0.021	22.115	0.011	0.011	0.000	0.000	0.000	0.000
110	A	225	ILE	0	-0.011	0.012	24.658	0.012	0.012	0.000	0.000	0.000	0.000
111	A	226	GLN	0	-0.043	-0.045	26.359	0.000	0.000	0.000	0.000	0.000	0.000
112	A	227	THR	0	-0.023	-0.012	28.131	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	228	LEU	0	0.002	0.011	23.779	0.003	0.003	0.000	0.000	0.000	0.000
114	A	229	THR	0	0.031	0.004	25.666	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	230	SER	0	-0.012	-0.004	22.447	0.001	0.001	0.000	0.000	0.000	0.000
116	A	231	SER	0	-0.005	-0.004	21.367	-0.024	-0.024	0.000	0.000	0.000	0.000
117	A	232	TYR	0	-0.049	-0.024	22.415	0.004	0.004	0.000	0.000	0.000	0.000
118	A	233	ILE	0	-0.018	-0.004	19.478	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	234	TYR	0	-0.012	-0.010	24.179	0.008	0.008	0.000	0.000	0.000	0.000
120	A	235	THR	0	-0.010	-0.005	25.561	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	236	GLN	0	-0.046	-0.034	28.368	0.009	0.009	0.000	0.000	0.000	0.000
122	A	237	ALA	0	-0.012	0.013	29.648	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	238	HIS	0	-0.036	-0.034	31.267	0.009	0.009	0.000	0.000	0.000	0.000
124	A	239	LEU	0	-0.043	-0.033	33.748	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	240	ASP	-1	-0.818	-0.896	36.279	-0.060	-0.060	0.000	0.000	0.000	0.000
126	A	241	HIS	0	-0.044	-0.027	37.720	0.007	0.007	0.000	0.000	0.000	0.000
127	A	242	ASN	0	-0.071	-0.051	40.991	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	243	ASN	0	-0.003	-0.014	38.194	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	244	SER	0	0.000	0.025	40.033	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	245	VAL	0	0.034	0.019	35.457	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	246	VAL	0	-0.031	-0.014	32.652	0.004	0.004	0.000	0.000	0.000	0.000
132	A	247	ASP	-1	-0.835	-0.902	32.633	-0.105	-0.105	0.000	0.000	0.000	0.000
133	A	248	ILE	0	-0.029	-0.033	27.153	0.001	0.001	0.000	0.000	0.000	0.000
134	A	249	LYS	1	0.907	0.973	27.285	0.125	0.125	0.000	0.000	0.000	0.000
135	A	250	ILE	0	0.017	0.009	21.350	0.004	0.004	0.000	0.000	0.000	0.000
136	A	251	GLY	0	0.014	-0.004	23.492	0.001	0.001	0.000	0.000	0.000	0.000
137	A	252	LEU	0	-0.026	-0.007	17.943	-0.010	-0.010	0.000	0.000	0.000	0.000
138	A	253	ASN	0	-0.004	-0.036	16.391	0.008	0.008	0.000	0.000	0.000	0.000
139	A	254	THR	0	0.018	-0.004	20.657	0.009	0.009	0.000	0.000	0.000	0.000
140	A	255	ASP	-1	-0.804	-0.855	24.074	-0.127	-0.127	0.000	0.000	0.000	0.000
141	A	256	LEU	0	-0.033	-0.015	21.105	-0.008	-0.008	0.000	0.000	0.000	0.000
142	A	257	ARG	1	0.881	0.924	24.823	0.102	0.102	0.000	0.000	0.000	0.000
143	A	258	PRO	0	0.016	-0.001	25.006	-0.008	-0.008	0.000	0.000	0.000	0.000
144	A	259	THR	0	-0.022	-0.021	24.191	0.000	0.000	0.000	0.000	0.000	0.000
145	A	260	ALA	0	-0.013	0.018	21.557	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	261	ALA	0	-0.010	0.016	16.978	0.005	0.005	0.000	0.000	0.000	0.000
147	A	262	TYR	0	-0.007	-0.011	12.770	-0.021	-0.021	0.000	0.000	0.000	0.000
148	A	263	GLY	0	-0.012	-0.019	18.089	0.023	0.023	0.000	0.000	0.000	0.000
149	A	264	LEU	0	-0.015	0.006	17.175	-0.018	-0.018	0.000	0.000	0.000	0.000
150	A	265	SER	0	-0.038	-0.020	21.155	0.010	0.010	0.000	0.000	0.000	0.000
151	A	266	PHE	0	0.029	0.003	21.056	-0.012	-0.012	0.000	0.000	0.000	0.000
152	A	267	THR	0	-0.017	-0.013	26.641	0.012	0.012	0.000	0.000	0.000	0.000
153	A	268	MET	0	0.009	0.019	30.123	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	269	THR	0	-0.012	-0.012	32.259	0.006	0.006	0.000	0.000	0.000	0.000
155	A	270	PHE	0	0.055	0.025	35.623	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	271	THR	0	0.007	-0.002	38.461	0.002	0.002	0.000	0.000	0.000	0.000
157	A	272	ASN	0	-0.038	-0.017	41.161	0.002	0.002	0.000	0.000	0.000	0.000
158	A	273	SER	0	0.002	-0.006	42.598	0.000	0.000	0.000	0.000	0.000	0.000
159	A	274	PRO	0	-0.010	0.007	38.734	0.000	0.000	0.000	0.000	0.000	0.000
160	A	275	PRO	0	-0.016	0.003	39.324	0.004	0.004	0.000	0.000	0.000	0.000
161	A	276	THR	0	-0.004	-0.002	41.012	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	277	SER	0	-0.006	-0.019	39.615	0.001	0.001	0.000	0.000	0.000	0.000
163	A	278	PHE	0	-0.032	-0.004	33.197	0.001	0.001	0.000	0.000	0.000	0.000
164	A	279	GLY	0	0.003	-0.012	33.838	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	280	THR	0	-0.032	-0.008	29.467	0.001	0.001	0.000	0.000	0.000	0.000
166	A	281	ASP	-1	-0.783	-0.870	30.264	-0.105	-0.105	0.000	0.000	0.000	0.000
167	A	282	LEU	0	-0.042	-0.016	23.106	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	283	VAL	0	0.056	0.041	24.275	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	284	GLN	0	-0.016	-0.014	20.457	0.004	0.004	0.000	0.000	0.000	0.000
170	A	285	PHE	0	-0.019	-0.018	18.960	0.008	0.008	0.000	0.000	0.000	0.000
171	A	286	GLY	0	0.042	0.011	16.437	-0.026	-0.026	0.000	0.000	0.000	0.000
172	A	287	TYR	0	-0.061	-0.034	13.198	0.060	0.060	0.000	0.000	0.000	0.000
173	A	288	LEU	0	0.018	0.011	12.180	-0.072	-0.072	0.000	0.000	0.000	0.000
174	A	289	GLY	0	0.078	0.034	9.264	0.058	0.058	0.000	0.000	0.000	0.000
175	A	290	GLN	0	0.010	0.008	9.532	0.027	0.027	0.000	0.000	0.000	0.000
176	A	291	ASP	-1	-0.898	-0.933	5.631	-0.761	-0.761	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:116:LEU)