FMO DATABASE

FMODB ID: 3959L

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	OptH
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	-1729211.959931
FMO2-HF: Nuclear repulsion	1662781.414541
FMO2-HF: Total energy	-66430.54539
FMO2-MP2: Total energy	-66624.021829

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.
-3.31	0.668	0.612	-1.451	-3.139	-0.006

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 : -0.020 / q_NPA : -0.023

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	-0.009	-0.010	2.626	-3.008	0.403	0.607	-1.335	-2.683	-0.005
4	A	119	PRO	0	0.030	0.030	5.012	0.270	0.346	-0.001	-0.005	-0.070	0.000
5	A	120	THR	0	-0.001	-0.013	8.367	-0.096	-0.096	0.000	0.000	0.000	0.000
6	A	121	LEU	0	-0.024	0.009	11.645	0.075	0.075	0.000	0.000	0.000	0.000
7	A	122	TRP	0	0.011	-0.010	14.395	-0.020	-0.020	0.000	0.000	0.000	0.000
8	A	123	THR	0	0.013	0.004	17.980	0.008	0.008	0.000	0.000	0.000	0.000
9	A	124	GLY	0	0.041	0.026	20.427	0.019	0.019	0.000	0.000	0.000	0.000
10	A	125	PRO	0	-0.032	-0.003	21.805	-0.011	-0.011	0.000	0.000	0.000	0.000
11	A	126	ALA	0	-0.056	-0.052	23.403	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	127	PRO	0	-0.053	0.007	25.075	0.009	0.009	0.000	0.000	0.000	0.000
13	A	128	GLU	-1	-0.893	-0.955	27.354	-0.034	-0.034	0.000	0.000	0.000	0.000
14	A	129	ALA	0	-0.040	-0.027	29.844	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	130	ASN	0	-0.006	-0.010	25.866	0.004	0.004	0.000	0.000	0.000	0.000
16	A	131	VAL	0	0.009	0.004	27.834	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	132	THR	0	-0.017	-0.001	30.372	0.006	0.006	0.000	0.000	0.000	0.000
18	A	133	PHE	0	0.028	0.035	32.307	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	134	SER	0	0.002	-0.022	34.573	0.005	0.005	0.000	0.000	0.000	0.000
20	A	135	GLY	0	-0.003	0.000	35.957	0.002	0.002	0.000	0.000	0.000	0.000
21	A	136	GLU	-1	-0.819	-0.867	37.361	-0.050	-0.050	0.000	0.000	0.000	0.000
22	A	137	ASN	0	-0.057	-0.033	37.970	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	138	SER	0	-0.001	-0.012	37.380	0.002	0.002	0.000	0.000	0.000	0.000
24	A	139	PRO	0	-0.002	-0.001	32.861	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	140	SER	0	0.024	0.014	34.796	0.002	0.002	0.000	0.000	0.000	0.000
26	A	141	GLY	0	0.031	0.001	32.965	0.001	0.001	0.000	0.000	0.000	0.000
27	A	142	ILE	0	-0.030	-0.006	28.697	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	143	LEU	0	-0.006	0.003	24.213	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	144	ARG	1	0.969	0.979	24.275	0.087	0.087	0.000	0.000	0.000	0.000
30	A	145	LEU	0	0.027	0.011	19.301	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	146	CYS	0	-0.012	-0.019	15.952	0.014	0.014	0.000	0.000	0.000	0.000
32	A	147	LEU	0	-0.019	0.012	13.865	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	148	SER	0	0.041	0.013	11.318	0.005	0.005	0.000	0.000	0.000	0.000
34	A	149	ARG	1	0.834	0.891	5.504	1.335	1.335	0.000	0.000	0.000	0.000
35	A	150	THR	0	-0.018	0.004	7.619	-0.086	-0.086	0.000	0.000	0.000	0.000
36	A	151	GLY	0	0.026	0.017	6.635	0.203	0.203	0.000	0.000	0.000	0.000
37	A	152	GLY	0	0.024	0.008	6.508	-0.149	-0.149	0.000	0.000	0.000	0.000
38	A	153	THR	0	-0.010	0.003	8.709	0.112	0.112	0.000	0.000	0.000	0.000
39	A	154	VAL	0	0.002	0.007	10.507	-0.131	-0.131	0.000	0.000	0.000	0.000
40	A	155	ILE	0	-0.041	-0.030	12.218	0.078	0.078	0.000	0.000	0.000	0.000
41	A	156	GLY	0	0.031	0.009	15.228	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	157	THR	0	-0.048	-0.029	17.956	0.015	0.015	0.000	0.000	0.000	0.000
43	A	158	LEU	0	-0.002	-0.013	20.833	0.000	0.000	0.000	0.000	0.000	0.000
44	A	159	SER	0	-0.003	0.011	23.813	0.007	0.007	0.000	0.000	0.000	0.000
45	A	160	VAL	0	0.022	0.003	27.139	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	161	GLN	0	0.056	0.037	29.717	0.003	0.003	0.000	0.000	0.000	0.000
47	A	162	GLY	0	-0.021	-0.005	32.767	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	163	SER	0	-0.061	-0.026	35.301	0.004	0.004	0.000	0.000	0.000	0.000
49	A	164	LEU	0	-0.021	-0.005	37.717	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	165	THR	0	-0.072	-0.054	40.723	0.004	0.004	0.000	0.000	0.000	0.000
51	A	166	ASN	0	-0.015	-0.006	43.291	0.002	0.002	0.000	0.000	0.000	0.000
52	A	167	PRO	0	0.004	-0.010	43.938	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	168	SER	0	0.006	0.011	41.580	0.001	0.001	0.000	0.000	0.000	0.000
54	A	169	THR	0	-0.007	-0.003	43.584	0.000	0.000	0.000	0.000	0.000	0.000
55	A	170	GLY	0	-0.015	-0.022	42.079	0.000	0.000	0.000	0.000	0.000	0.000
56	A	171	GLN	0	0.026	0.010	40.658	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	172	THR	0	-0.023	-0.007	35.529	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	173	LEU	0	0.052	0.024	34.438	0.004	0.004	0.000	0.000	0.000	0.000
59	A	174	GLY	0	0.004	0.011	31.623	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	175	MET	0	-0.050	-0.023	27.286	0.010	0.010	0.000	0.000	0.000	0.000
61	A	176	ASN	0	0.012	-0.003	26.251	-0.013	-0.013	0.000	0.000	0.000	0.000
62	A	177	LEU	0	-0.004	0.001	21.413	0.009	0.009	0.000	0.000	0.000	0.000
63	A	178	TYR	0	0.041	0.008	22.001	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	179	PHE	0	0.027	0.014	17.232	0.005	0.005	0.000	0.000	0.000	0.000
65	A	180	ASP	-1	-0.784	-0.886	17.289	-0.183	-0.183	0.000	0.000	0.000	0.000
66	A	181	ALA	0	-0.005	-0.028	14.897	-0.026	-0.026	0.000	0.000	0.000	0.000
67	A	182	ASP	-1	-0.899	-0.945	12.851	-0.251	-0.251	0.000	0.000	0.000	0.000
68	A	183	GLY	0	-0.011	-0.008	13.237	-0.033	-0.033	0.000	0.000	0.000	0.000
69	A	184	ASN	0	-0.027	-0.018	14.705	0.014	0.014	0.000	0.000	0.000	0.000
70	A	185	VAL	0	-0.017	0.009	18.030	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	186	LEU	0	0.022	0.000	21.040	0.018	0.018	0.000	0.000	0.000	0.000
72	A	187	SER	0	-0.022	-0.027	23.700	0.001	0.001	0.000	0.000	0.000	0.000
73	A	188	GLU	-1	-0.961	-0.978	27.067	-0.098	-0.098	0.000	0.000	0.000	0.000
74	A	189	SER	0	-0.043	-0.021	24.438	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	190	ASN	0	-0.009	-0.020	26.783	0.002	0.002	0.000	0.000	0.000	0.000
76	A	191	LEU	0	-0.014	0.017	22.775	0.004	0.004	0.000	0.000	0.000	0.000
77	A	192	VAL	0	0.020	0.003	26.628	0.001	0.001	0.000	0.000	0.000	0.000
78	A	193	ARG	1	1.005	0.974	23.879	0.069	0.069	0.000	0.000	0.000	0.000
79	A	194	GLY	0	-0.055	-0.022	23.655	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	195	SER	0	-0.021	-0.031	24.076	0.007	0.007	0.000	0.000	0.000	0.000
81	A	196	TRP	0	-0.003	0.019	16.357	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	197	GLY	0	0.048	0.021	17.634	0.012	0.012	0.000	0.000	0.000	0.000
83	A	198	MET	0	-0.007	0.004	10.165	-0.013	-0.013	0.000	0.000	0.000	0.000
84	A	199	LYS	1	0.881	0.953	13.964	0.135	0.135	0.000	0.000	0.000	0.000
85	A	200	ASP	-1	-0.904	-0.942	14.333	0.117	0.117	0.000	0.000	0.000	0.000
86	A	201	GLN	0	-0.025	-0.013	16.816	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	202	ASP	-1	-0.890	-0.950	18.894	-0.053	-0.053	0.000	0.000	0.000	0.000
88	A	203	THR	0	-0.079	-0.052	20.133	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	204	LEU	0	0.021	0.009	19.030	-0.015	-0.015	0.000	0.000	0.000	0.000
90	A	205	VAL	0	-0.005	-0.003	16.228	0.020	0.020	0.000	0.000	0.000	0.000
91	A	206	THR	0	0.007	-0.013	17.365	-0.020	-0.020	0.000	0.000	0.000	0.000
92	A	207	PRO	0	-0.035	0.003	16.903	-0.014	-0.014	0.000	0.000	0.000	0.000
93	A	208	ILE	0	0.019	0.013	12.830	0.010	0.010	0.000	0.000	0.000	0.000
94	A	209	ALA	0	0.019	0.006	10.585	0.006	0.006	0.000	0.000	0.000	0.000
95	A	210	ASN	0	-0.050	-0.038	6.439	-0.098	-0.098	0.000	0.000	0.000	0.000
96	A	211	GLY	0	0.090	0.035	8.269	-0.158	-0.158	0.000	0.000	0.000	0.000
97	A	212	GLN	0	0.086	0.038	7.833	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	213	TYR	0	-0.054	-0.011	4.163	-0.740	-0.249	0.006	-0.111	-0.386	-0.001
99	A	214	LEU	0	-0.014	0.004	7.455	-0.062	-0.062	0.000	0.000	0.000	0.000
100	A	215	MET	0	-0.029	0.029	10.672	0.107	0.107	0.000	0.000	0.000	0.000
101	A	216	PRO	0	0.016	-0.003	12.210	-0.061	-0.061	0.000	0.000	0.000	0.000
102	A	217	ASN	0	-0.011	-0.005	11.529	0.080	0.080	0.000	0.000	0.000	0.000
103	A	218	LEU	0	0.019	-0.003	13.846	0.040	0.040	0.000	0.000	0.000	0.000
104	A	219	THR	0	-0.055	-0.021	15.528	0.039	0.039	0.000	0.000	0.000	0.000
105	A	220	ALA	0	-0.061	-0.022	16.212	0.021	0.021	0.000	0.000	0.000	0.000
106	A	221	TYR	0	-0.006	-0.002	15.571	0.005	0.005	0.000	0.000	0.000	0.000
107	A	222	PRO	0	0.030	0.029	19.406	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	223	ARG	1	0.928	0.961	19.966	0.181	0.181	0.000	0.000	0.000	0.000
109	A	224	LEU	0	-0.062	-0.016	22.337	0.011	0.011	0.000	0.000	0.000	0.000
110	A	225	ILE	0	-0.007	0.008	25.114	0.013	0.013	0.000	0.000	0.000	0.000
111	A	226	GLN	0	0.004	-0.003	26.291	-0.010	-0.010	0.000	0.000	0.000	0.000
112	A	227	THR	0	-0.014	-0.021	28.730	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	228	LEU	0	0.029	0.031	24.506	0.004	0.004	0.000	0.000	0.000	0.000
114	A	229	THR	0	0.054	0.003	26.608	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	230	SER	0	-0.026	-0.013	22.955	0.000	0.000	0.000	0.000	0.000	0.000
116	A	231	SER	0	0.006	0.010	21.997	-0.021	-0.021	0.000	0.000	0.000	0.000
117	A	232	TYR	0	-0.055	-0.020	22.999	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	233	ILE	0	-0.012	0.002	20.029	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	234	TYR	0	-0.023	-0.015	24.509	0.010	0.010	0.000	0.000	0.000	0.000
120	A	235	THR	0	0.001	-0.006	26.043	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	236	GLN	0	-0.038	-0.022	28.336	0.010	0.010	0.000	0.000	0.000	0.000
122	A	237	ALA	0	-0.009	0.020	30.275	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	238	HIS	0	-0.039	-0.026	31.771	0.009	0.009	0.000	0.000	0.000	0.000
124	A	239	LEU	0	-0.034	-0.022	34.209	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	240	ASP	-1	-0.828	-0.927	36.793	-0.059	-0.059	0.000	0.000	0.000	0.000
126	A	241	HIS	0	-0.078	-0.028	38.246	0.006	0.006	0.000	0.000	0.000	0.000
127	A	242	ASN	0	-0.066	-0.049	41.624	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	243	ASN	0	0.044	0.013	38.494	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	244	SER	0	-0.020	0.015	40.253	0.000	0.000	0.000	0.000	0.000	0.000
130	A	245	VAL	0	0.032	0.015	35.716	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	246	VAL	0	-0.023	-0.017	33.168	0.004	0.004	0.000	0.000	0.000	0.000
132	A	247	ASP	-1	-0.883	-0.941	32.868	-0.108	-0.108	0.000	0.000	0.000	0.000
133	A	248	ILE	0	-0.031	-0.020	27.352	0.001	0.001	0.000	0.000	0.000	0.000
134	A	249	LYS	1	0.934	0.962	28.028	0.123	0.123	0.000	0.000	0.000	0.000
135	A	250	ILE	0	-0.014	-0.007	21.762	0.004	0.004	0.000	0.000	0.000	0.000
136	A	251	GLY	0	0.024	0.011	24.359	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	252	LEU	0	-0.034	-0.016	18.384	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	253	ASN	0	0.003	-0.020	16.891	0.008	0.008	0.000	0.000	0.000	0.000
139	A	254	THR	0	-0.014	-0.001	21.141	0.007	0.007	0.000	0.000	0.000	0.000
140	A	255	ASP	-1	-0.828	-0.906	24.838	-0.127	-0.127	0.000	0.000	0.000	0.000
141	A	256	LEU	0	-0.048	-0.047	21.736	-0.009	-0.009	0.000	0.000	0.000	0.000
142	A	257	ARG	1	0.954	0.986	25.518	0.105	0.105	0.000	0.000	0.000	0.000
143	A	258	PRO	0	-0.004	-0.017	25.605	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	259	THR	0	-0.016	-0.020	24.904	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	260	ALA	0	-0.014	0.024	22.050	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	261	ALA	0	-0.054	-0.017	17.265	0.004	0.004	0.000	0.000	0.000	0.000
147	A	262	TYR	0	-0.010	-0.020	12.888	-0.025	-0.025	0.000	0.000	0.000	0.000
148	A	263	GLY	0	0.003	-0.002	18.288	0.021	0.021	0.000	0.000	0.000	0.000
149	A	264	LEU	0	-0.017	0.010	17.913	-0.018	-0.018	0.000	0.000	0.000	0.000
150	A	265	SER	0	-0.035	-0.006	21.440	0.010	0.010	0.000	0.000	0.000	0.000
151	A	266	PHE	0	0.041	0.024	21.840	-0.008	-0.008	0.000	0.000	0.000	0.000
152	A	267	THR	0	-0.020	-0.015	27.123	0.012	0.012	0.000	0.000	0.000	0.000
153	A	268	MET	0	-0.031	-0.018	30.735	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	269	THR	0	0.008	0.010	33.111	0.007	0.007	0.000	0.000	0.000	0.000
155	A	270	PHE	0	0.032	0.010	35.997	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	271	THR	0	-0.002	-0.001	38.848	0.002	0.002	0.000	0.000	0.000	0.000
157	A	272	ASN	0	-0.005	-0.009	41.358	0.001	0.001	0.000	0.000	0.000	0.000
158	A	273	SER	0	-0.023	-0.009	42.730	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	274	PRO	0	-0.010	0.011	39.434	0.001	0.001	0.000	0.000	0.000	0.000
160	A	275	PRO	0	-0.008	0.005	39.703	0.004	0.004	0.000	0.000	0.000	0.000
161	A	276	THR	0	0.004	0.002	41.210	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	277	SER	0	-0.008	-0.015	39.834	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	278	PHE	0	0.031	0.015	33.622	0.000	0.000	0.000	0.000	0.000	0.000
164	A	279	GLY	0	0.029	0.014	34.236	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	280	THR	0	-0.018	-0.002	29.977	0.001	0.001	0.000	0.000	0.000	0.000
166	A	281	ASP	-1	-0.858	-0.919	30.968	-0.107	-0.107	0.000	0.000	0.000	0.000
167	A	282	LEU	0	-0.058	-0.032	23.737	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	283	VAL	0	0.051	0.026	25.041	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	284	GLN	0	-0.004	-0.007	20.623	0.009	0.009	0.000	0.000	0.000	0.000
170	A	285	PHE	0	-0.027	-0.018	18.964	0.009	0.009	0.000	0.000	0.000	0.000
171	A	286	GLY	0	0.026	0.024	16.690	-0.026	-0.026	0.000	0.000	0.000	0.000
172	A	287	TYR	0	-0.067	-0.059	13.848	0.056	0.056	0.000	0.000	0.000	0.000
173	A	288	LEU	0	0.011	0.010	12.438	-0.068	-0.068	0.000	0.000	0.000	0.000
174	A	289	GLY	0	0.065	0.023	9.700	0.050	0.050	0.000	0.000	0.000	0.000
175	A	290	GLN	0	0.043	0.017	9.865	0.020	0.020	0.000	0.000	0.000	0.000
176	A	291	ASP	-1	-0.939	-0.966	5.533	-0.804	-0.804	0.000	0.000	0.000	0.000

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