FMO DATABASE

FMODB ID: X1NVZ

Calculation Name: 1KR4-A-Xray18

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1KR4

Chain ID: A

ChEMBL ID:

UniProt ID: Q9X0E6

Base Structure: X-ray

Registration Date: 2018-06-04

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	Apo structure with with a 3 angstrom solvent shell.
Procedure	Auto-FMO protocol ver. 1.20180227

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	192
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1117672.02246
FMO2-HF: Nuclear repulsion	1065494.826667
FMO2-HF: Total energy	-52177.195793
FMO2-MP2: Total energy	-52327.737563

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:-1:ACE)

Summations of interaction energy for fragment #1(A:-1:ACE)

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.
1.926	3.182	0.101	-0.627	-0.73	0

Interaction energy analysis for fragmet #1(A:-1:ACE)

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 : 0.008

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].
3	A	1	LEU	0	0.044	0.041	3.847	1.014	1.832	-0.011	-0.404	-0.402
4	A	2	TYR	0	0.011	0.013	6.786	0.378	0.378	0.000	0.000	0.000
5	A	3	PHE	0	0.012	0.023	4.855	-0.292	-0.292	0.000	0.000	0.000
6	A	4	MET	0	0.102	0.050	7.021	0.049	0.049	0.000	0.000	0.000
7	A	5	GLY	0	-0.037	-0.004	8.522	0.006	0.006	0.000	0.000	0.000
8	A	6	HIS	0	0.040	0.014	9.970	0.053	0.053	0.000	0.000	0.000
9	A	7	MET	0	-0.018	-0.007	13.323	-0.001	-0.001	0.000	0.000	0.000
10	A	8	ILE	0	0.032	0.030	15.536	-0.015	-0.015	0.000	0.000	0.000
11	A	9	LEU	0	-0.027	-0.011	19.114	0.000	0.000	0.000	0.000	0.000
12	A	10	VAL	0	0.015	0.013	21.750	-0.003	-0.003	0.000	0.000	0.000
13	A	11	TYR	0	0.015	0.003	25.294	-0.002	-0.002	0.000	0.000	0.000
14	A	12	SER	0	-0.013	-0.022	28.276	0.003	0.003	0.000	0.000	0.000
15	A	13	THR	0	-0.021	0.004	31.851	-0.002	-0.002	0.000	0.000	0.000
16	A	14	PHE	0	0.001	-0.020	32.207	0.003	0.003	0.000	0.000	0.000
17	A	15	PRO	0	0.054	0.031	37.446	-0.002	-0.002	0.000	0.000	0.000
18	A	16	ASN	0	-0.014	-0.012	39.717	0.000	0.000	0.000	0.000	0.000
19	A	17	GLU	-1	-0.806	-0.876	36.976	0.002	0.002	0.000	0.000	0.000
20	A	18	GLU	-1	-0.807	-0.908	37.212	0.007	0.007	0.000	0.000	0.000
21	A	19	LYS	1	0.895	0.955	37.900	-0.014	-0.014	0.000	0.000	0.000
22	A	20	ALA	0	0.024	0.017	33.865	0.003	0.003	0.000	0.000	0.000
23	A	21	LEU	0	-0.006	-0.004	33.171	0.003	0.003	0.000	0.000	0.000
24	A	22	GLU	-1	-0.892	-0.923	33.668	0.024	0.024	0.000	0.000	0.000
25	A	23	ILE	0	0.006	-0.005	32.178	0.004	0.004	0.000	0.000	0.000
26	A	24	GLY	0	0.041	0.022	30.035	0.004	0.004	0.000	0.000	0.000
27	A	25	ARG	1	0.871	0.926	29.602	-0.026	-0.026	0.000	0.000	0.000
28	A	26	LYS	1	0.796	0.891	31.165	-0.024	-0.024	0.000	0.000	0.000
29	A	27	LEU	0	0.022	0.009	27.812	0.005	0.005	0.000	0.000	0.000
30	A	28	LEU	0	-0.042	-0.016	25.070	0.007	0.007	0.000	0.000	0.000
31	A	29	GLU	-1	-0.848	-0.905	27.368	0.047	0.047	0.000	0.000	0.000
32	A	30	LYS	1	0.844	0.922	29.097	-0.053	-0.053	0.000	0.000	0.000
33	A	31	ARG	1	0.902	0.939	21.994	-0.102	-0.102	0.000	0.000	0.000
34	A	32	LEU	0	0.039	0.012	23.909	0.008	0.008	0.000	0.000	0.000
35	A	33	ILE	0	-0.031	0.021	22.653	0.000	0.000	0.000	0.000	0.000
36	A	34	ALA	0	0.040	0.036	19.396	0.003	0.003	0.000	0.000	0.000
37	A	35	CYS	0	-0.026	-0.010	21.404	-0.010	-0.010	0.000	0.000	0.000
38	A	36	PHE	0	0.097	0.112	23.301	0.001	0.001	0.000	0.000	0.000
39	A	37	ASN	0	-0.065	-0.033	24.196	-0.011	-0.011	0.000	0.000	0.000
40	A	38	ALA	0	0.053	0.024	27.126	0.000	0.000	0.000	0.000	0.000
41	A	39	PHE	0	-0.023	-0.015	28.930	-0.003	-0.003	0.000	0.000	0.000
42	A	40	GLU	-1	-0.812	-0.880	33.067	-0.007	-0.007	0.000	0.000	0.000
43	A	41	ILE	0	-0.046	-0.024	34.518	-0.003	-0.003	0.000	0.000	0.000
44	A	42	ARG	1	0.884	0.931	37.510	0.013	0.013	0.000	0.000	0.000
45	A	43	SER	0	-0.022	-0.048	39.371	-0.002	-0.002	0.000	0.000	0.000
46	A	44	GLY	0	0.048	0.015	40.905	0.000	0.000	0.000	0.000	0.000
47	A	45	TYR	0	-0.084	-0.037	41.954	0.000	0.000	0.000	0.000	0.000
48	A	46	TRP	0	0.007	0.009	44.006	0.000	0.000	0.000	0.000	0.000
49	A	47	TRP	0	0.037	0.017	46.379	0.001	0.001	0.000	0.000	0.000
50	A	48	LYS	1	0.921	0.969	48.912	-0.003	-0.003	0.000	0.000	0.000
51	A	49	GLY	0	0.033	0.017	51.448	0.000	0.000	0.000	0.000	0.000
52	A	50	GLU	-1	-0.941	-0.959	51.793	-0.003	-0.003	0.000	0.000	0.000
53	A	51	ILE	0	-0.003	0.006	47.085	0.000	0.000	0.000	0.000	0.000
54	A	52	VAL	0	-0.013	0.011	46.519	0.000	0.000	0.000	0.000	0.000
55	A	53	GLN	0	0.021	0.006	44.172	-0.001	-0.001	0.000	0.000	0.000
56	A	54	ASP	-1	-0.778	-0.886	43.148	0.001	0.001	0.000	0.000	0.000
57	A	55	LYS	1	0.887	0.936	42.143	0.005	0.005	0.000	0.000	0.000
58	A	56	GLU	-1	-0.751	-0.813	38.543	0.002	0.002	0.000	0.000	0.000
59	A	57	TRP	0	0.039	0.026	33.905	-0.002	-0.002	0.000	0.000	0.000
60	A	58	ALA	0	-0.005	0.006	31.976	0.003	0.003	0.000	0.000	0.000
61	A	59	ALA	0	0.007	-0.014	29.724	0.000	0.000	0.000	0.000	0.000
62	A	60	ILE	0	-0.045	-0.004	23.380	0.001	0.001	0.000	0.000	0.000
63	A	61	PHE	0	0.020	-0.041	24.752	0.001	0.001	0.000	0.000	0.000
64	A	62	LYS	1	0.922	0.964	19.297	0.005	0.005	0.000	0.000	0.000
65	A	63	THR	0	0.046	-0.006	19.544	0.011	0.011	0.000	0.000	0.000
66	A	64	THR	0	-0.037	-0.020	15.354	-0.010	-0.010	0.000	0.000	0.000
67	A	65	GLU	-1	-0.741	-0.862	16.245	0.109	0.109	0.000	0.000	0.000
68	A	66	GLU	-1	-0.807	-0.887	16.545	0.187	0.187	0.000	0.000	0.000
69	A	67	LYS	1	0.874	0.969	20.123	-0.128	-0.128	0.000	0.000	0.000
70	A	68	GLU	-1	-0.828	-0.901	22.152	0.044	0.044	0.000	0.000	0.000
71	A	69	LYS	1	0.887	0.946	23.896	-0.070	-0.070	0.000	0.000	0.000
72	A	70	GLU	-1	-0.780	-0.864	25.321	0.089	0.089	0.000	0.000	0.000
73	A	71	LEU	0	0.019	0.021	24.596	-0.007	-0.007	0.000	0.000	0.000
74	A	72	TYR	0	0.009	-0.008	26.219	-0.009	-0.009	0.000	0.000	0.000
75	A	73	GLU	-1	-0.783	-0.844	29.785	0.052	0.052	0.000	0.000	0.000
76	A	74	GLU	-1	-0.695	-0.822	30.614	0.043	0.043	0.000	0.000	0.000
77	A	75	LEU	0	-0.016	-0.012	29.122	-0.004	-0.004	0.000	0.000	0.000
78	A	76	ARG	1	0.786	0.881	32.810	-0.026	-0.026	0.000	0.000	0.000
79	A	77	LYS	1	0.880	0.962	35.257	-0.043	-0.043	0.000	0.000	0.000
80	A	78	LEU	0	-0.039	-0.018	33.672	-0.003	-0.003	0.000	0.000	0.000
81	A	79	HIS	0	0.017	0.031	34.779	-0.002	-0.002	0.000	0.000	0.000
82	A	80	PRO	0	-0.025	0.008	37.803	0.000	0.000	0.000	0.000	0.000
83	A	81	TYR	0	-0.024	-0.018	38.868	-0.001	-0.001	0.000	0.000	0.000
84	A	82	GLU	-1	-0.836	-0.910	40.700	0.013	0.013	0.000	0.000	0.000
85	A	83	THR	0	-0.040	-0.037	39.687	0.002	0.002	0.000	0.000	0.000
86	A	84	PRO	0	-0.044	-0.012	36.077	-0.002	-0.002	0.000	0.000	0.000
87	A	85	ALA	0	0.007	0.013	34.196	0.001	0.001	0.000	0.000	0.000
88	A	86	ILE	0	0.001	-0.007	29.789	0.001	0.001	0.000	0.000	0.000
89	A	87	PHE	0	-0.018	0.002	27.732	0.000	0.000	0.000	0.000	0.000
90	A	88	THR	0	0.019	0.007	22.702	-0.002	-0.002	0.000	0.000	0.000
91	A	89	LEU	0	-0.042	-0.019	22.974	-0.005	-0.005	0.000	0.000	0.000
92	A	90	LYS	1	0.874	0.938	16.736	0.025	0.025	0.000	0.000	0.000
93	A	91	VAL	0	-0.028	-0.013	14.541	-0.017	-0.017	0.000	0.000	0.000
94	A	92	GLU	-1	-0.849	-0.912	15.057	-0.057	-0.057	0.000	0.000	0.000
95	A	93	ASN	0	-0.003	-0.018	10.426	-0.062	-0.062	0.000	0.000	0.000
96	A	94	ILE	0	-0.020	0.001	9.700	0.031	0.031	0.000	0.000	0.000
97	A	95	LEU	0	-0.019	0.002	9.219	-0.064	-0.064	0.000	0.000	0.000
98	A	96	THR	0	0.015	-0.035	4.536	0.180	0.224	-0.001	-0.008	-0.036
99	A	97	GLU	-1	-0.846	-0.896	7.569	0.119	0.119	0.000	0.000	0.000
100	A	98	TYR	0	0.006	0.011	9.874	0.043	0.043	0.000	0.000	0.000
101	A	99	MET	0	-0.023	0.006	9.252	0.028	0.028	0.000	0.000	0.000
102	A	100	ASN	0	0.019	0.008	7.386	0.114	0.114	0.000	0.000	0.000
103	A	101	TRP	0	0.045	0.030	11.389	-0.013	-0.013	0.000	0.000	0.000
104	A	102	LEU	0	-0.027	-0.007	14.225	-0.010	-0.010	0.000	0.000	0.000
105	A	103	ARG	1	0.952	0.989	8.795	-0.590	-0.590	0.000	0.000	0.000
106	A	104	GLU	-1	-0.842	-0.906	14.484	0.205	0.205	0.000	0.000	0.000
107	A	105	SER	0	0.024	0.007	17.071	-0.023	-0.023	0.000	0.000	0.000
108	A	106	VAL	0	-0.007	0.013	18.148	-0.015	-0.015	0.000	0.000	0.000
109	A	107	LEU	0	-0.081	-0.012	18.797	0.002	0.002	0.000	0.000	0.000
110	A	108	GLY	0	-0.022	-0.013	20.772	-0.010	-0.010	0.000	0.000	0.000
111	A	109	SER	-1	-0.818	-0.895	24.456	0.080	0.080	0.000	0.000	0.000
112	A	200	HOH	0	-0.040	-0.036	21.313	-0.001	-0.001	0.000	0.000	0.000
113	A	201	HOH	0	-0.008	-0.007	8.408	0.025	0.025	0.000	0.000	0.000
114	A	202	HOH	0	0.045	0.037	22.312	0.000	0.000	0.000	0.000	0.000
115	A	204	HOH	0	-0.026	-0.018	43.321	0.000	0.000	0.000	0.000	0.000
116	A	205	HOH	0	0.012	0.016	38.772	0.000	0.000	0.000	0.000	0.000
117	A	206	HOH	0	-0.049	-0.026	37.579	-0.001	-0.001	0.000	0.000	0.000
118	A	207	HOH	0	-0.035	-0.041	24.224	-0.004	-0.004	0.000	0.000	0.000
119	A	208	HOH	0	-0.013	-0.001	36.434	0.000	0.000	0.000	0.000	0.000
120	A	209	HOH	0	0.024	0.016	41.324	0.000	0.000	0.000	0.000	0.000
121	A	210	HOH	0	-0.026	-0.022	17.367	-0.007	-0.007	0.000	0.000	0.000
122	A	211	HOH	0	-0.062	-0.053	32.672	-0.001	-0.001	0.000	0.000	0.000
123	A	212	HOH	0	0.031	0.027	45.000	0.001	0.001	0.000	0.000	0.000
124	A	214	HOH	0	-0.020	-0.016	39.337	0.000	0.000	0.000	0.000	0.000
125	A	215	HOH	0	-0.007	-0.006	32.572	0.000	0.000	0.000	0.000	0.000
126	A	216	HOH	0	-0.040	-0.052	38.214	0.001	0.001	0.000	0.000	0.000
127	A	217	HOH	0	-0.034	-0.024	34.353	-0.001	-0.001	0.000	0.000	0.000
128	A	218	HOH	0	-0.042	-0.030	19.425	-0.005	-0.005	0.000	0.000	0.000
129	A	219	HOH	0	0.005	-0.006	36.686	0.000	0.000	0.000	0.000	0.000
130	A	220	HOH	0	-0.053	-0.035	43.455	0.000	0.000	0.000	0.000	0.000
131	A	221	HOH	0	0.003	-0.007	17.431	-0.008	-0.008	0.000	0.000	0.000
132	A	222	HOH	0	0.002	-0.004	12.738	0.008	0.008	0.000	0.000	0.000
133	A	223	HOH	0	0.035	0.020	42.241	0.001	0.001	0.000	0.000	0.000
134	A	224	HOH	0	-0.037	-0.016	17.657	-0.005	-0.005	0.000	0.000	0.000
135	A	225	HOH	0	-0.043	-0.030	40.304	0.000	0.000	0.000	0.000	0.000
136	A	226	HOH	0	-0.066	-0.045	30.787	-0.002	-0.002	0.000	0.000	0.000
137	A	227	HOH	0	-0.039	-0.029	38.309	0.000	0.000	0.000	0.000	0.000
138	A	229	HOH	0	-0.024	-0.020	12.384	0.001	0.001	0.000	0.000	0.000
139	A	230	HOH	0	-0.048	-0.038	39.762	0.000	0.000	0.000	0.000	0.000
140	A	231	HOH	0	-0.038	-0.037	13.568	-0.005	-0.005	0.000	0.000	0.000
141	A	232	HOH	0	0.027	0.020	50.294	0.000	0.000	0.000	0.000	0.000
142	A	233	HOH	0	-0.036	-0.029	19.663	-0.003	-0.003	0.000	0.000	0.000
143	A	234	HOH	0	-0.064	-0.054	21.269	0.002	0.002	0.000	0.000	0.000
144	A	235	HOH	0	-0.036	-0.029	45.665	0.000	0.000	0.000	0.000	0.000
145	A	237	HOH	0	0.022	0.015	48.988	0.000	0.000	0.000	0.000	0.000
146	A	239	HOH	0	-0.057	-0.036	38.942	0.000	0.000	0.000	0.000	0.000
147	A	241	HOH	0	0.017	0.005	53.097	0.000	0.000	0.000	0.000	0.000
148	A	245	HOH	0	-0.037	-0.024	35.413	-0.001	-0.001	0.000	0.000	0.000
149	A	246	HOH	0	-0.032	-0.017	21.141	-0.004	-0.004	0.000	0.000	0.000
150	A	247	HOH	0	-0.007	0.001	2.950	0.671	1.065	0.113	-0.215	-0.292
151	A	248	HOH	0	-0.058	-0.068	24.335	-0.001	-0.001	0.000	0.000	0.000
152	A	250	HOH	0	-0.034	-0.019	40.398	0.000	0.000	0.000	0.000	0.000
153	A	252	HOH	0	0.017	0.009	46.308	0.000	0.000	0.000	0.000	0.000
154	A	254	HOH	0	-0.038	-0.032	38.973	0.000	0.000	0.000	0.000	0.000
155	A	255	HOH	0	-0.036	-0.029	30.320	-0.001	-0.001	0.000	0.000	0.000
156	A	258	HOH	0	-0.048	-0.033	50.286	0.000	0.000	0.000	0.000	0.000
157	A	259	HOH	0	-0.031	-0.033	16.239	0.000	0.000	0.000	0.000	0.000
158	A	260	HOH	0	-0.023	-0.009	45.150	0.000	0.000	0.000	0.000	0.000
159	A	264	HOH	0	0.029	0.018	21.876	0.002	0.002	0.000	0.000	0.000
160	A	266	HOH	0	-0.022	-0.020	54.964	0.000	0.000	0.000	0.000	0.000
161	A	267	HOH	0	-0.005	0.011	17.641	-0.012	-0.012	0.000	0.000	0.000
162	A	268	HOH	0	-0.036	-0.029	32.918	0.001	0.001	0.000	0.000	0.000
163	A	269	HOH	0	-0.056	-0.033	13.125	0.027	0.027	0.000	0.000	0.000
164	A	270	HOH	0	0.005	-0.007	7.026	-0.019	-0.019	0.000	0.000	0.000
165	A	271	HOH	0	0.002	-0.008	53.968	0.000	0.000	0.000	0.000	0.000
166	A	273	HOH	0	-0.001	-0.020	17.716	-0.007	-0.007	0.000	0.000	0.000
167	A	274	HOH	0	0.027	0.016	39.350	0.000	0.000	0.000	0.000	0.000
168	A	277	HOH	0	-0.035	-0.023	31.031	-0.002	-0.002	0.000	0.000	0.000
169	A	278	HOH	0	-0.030	-0.045	10.905	-0.024	-0.024	0.000	0.000	0.000
170	A	279	HOH	0	-0.045	-0.038	32.499	0.001	0.001	0.000	0.000	0.000
171	A	280	HOH	0	-0.030	-0.018	22.449	0.002	0.002	0.000	0.000	0.000
172	A	281	HOH	0	-0.171	-0.088	23.771	0.001	0.001	0.000	0.000	0.000
173	A	282	HOH	0	-0.014	0.001	17.179	-0.009	-0.009	0.000	0.000	0.000
174	A	283	HOH	0	0.000	-0.001	42.138	0.000	0.000	0.000	0.000	0.000
175	A	284	HOH	0	-0.021	-0.024	41.401	0.000	0.000	0.000	0.000	0.000
176	A	285	HOH	0	-0.008	-0.017	17.552	0.008	0.008	0.000	0.000	0.000
177	A	286	HOH	0	-0.021	-0.003	44.500	0.000	0.000	0.000	0.000	0.000
178	A	288	HOH	0	0.017	0.005	33.303	0.000	0.000	0.000	0.000	0.000
179	A	290	HOH	0	-0.025	-0.018	42.195	0.000	0.000	0.000	0.000	0.000
180	A	292	HOH	0	0.026	0.015	43.982	0.000	0.000	0.000	0.000	0.000
181	A	293	HOH	0	-0.014	-0.016	12.593	0.030	0.030	0.000	0.000	0.000
182	A	294	HOH	0	-0.031	-0.031	26.002	0.004	0.004	0.000	0.000	0.000
183	A	302	HOH	0	-0.073	-0.060	15.676	-0.007	-0.007	0.000	0.000	0.000
184	A	306	HOH	0	-0.041	-0.029	26.530	-0.001	-0.001	0.000	0.000	0.000
185	A	307	HOH	0	-0.024	-0.024	6.181	-0.008	-0.008	0.000	0.000	0.000
186	A	308	HOH	0	0.003	-0.008	31.303	-0.001	-0.001	0.000	0.000	0.000
187	A	310	HOH	0	0.009	0.002	9.635	0.002	0.002	0.000	0.000	0.000
188	A	312	HOH	0	-0.076	-0.048	40.199	-0.001	-0.001	0.000	0.000	0.000
189	A	313	HOH	0	-0.018	-0.020	30.237	-0.001	-0.001	0.000	0.000	0.000
190	A	315	HOH	0	-0.044	-0.034	35.369	-0.001	-0.001	0.000	0.000	0.000
191	A	318	HOH	0	0.028	0.021	40.970	0.000	0.000	0.000	0.000	0.000
192	A	322	HOH	0	-0.018	-0.011	48.695	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-1:ACE)