FMO DATABASE

FMODB ID: JMZL9

Calculation Name: 3CZU-A-Xray308

Preferred Name:

Target Type:

Ligand Name: 2-acetamido-2-deoxy-beta-d-glucopyranose

ligand 3-letter code: NAG

PDB ID: 3CZU

Chain ID: A

ChEMBL ID:

UniProt ID: P20827

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	175
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1875652.202124
FMO2-HF: Nuclear repulsion	1804103.577004
FMO2-HF: Total energy	-71548.62512
FMO2-MP2: Total energy	-71753.171109

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:26:ACE )

Summations of interaction energy for fragment #1(A:26: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.
-1.328	0.911	1.257	-1.574	-1.924	-0.011

Interaction energy analysis for fragmet #1(A:26:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.067 / q_NPA : 0.028

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	28	GLU	-1	-0.874	-0.930	3.861	-0.060	0.744	-0.005	-0.333	-0.465	0.000
4	A	29	VAL	0	-0.023	0.003	6.948	0.010	0.010	0.000	0.000	0.000	0.000
5	A	30	VAL	0	0.009	-0.006	9.682	0.097	0.097	0.000	0.000	0.000	0.000
6	A	31	LEU	0	-0.048	-0.030	13.063	0.023	0.023	0.000	0.000	0.000	0.000
7	A	32	LEU	0	-0.023	-0.014	15.845	0.026	0.026	0.000	0.000	0.000	0.000
8	A	33	ASP	-1	-0.856	-0.939	17.395	-0.223	-0.223	0.000	0.000	0.000	0.000
9	A	34	PHE	0	-0.057	-0.021	19.337	0.006	0.006	0.000	0.000	0.000	0.000
10	A	35	ALA	0	0.026	0.012	21.955	0.005	0.005	0.000	0.000	0.000	0.000
11	A	36	ALA	0	-0.020	-0.001	20.446	0.003	0.003	0.000	0.000	0.000	0.000
12	A	37	ALA	0	-0.025	-0.016	22.564	0.003	0.003	0.000	0.000	0.000	0.000
13	A	38	GLY	0	0.034	0.024	25.083	0.008	0.008	0.000	0.000	0.000	0.000
14	A	39	GLY	0	-0.017	-0.019	27.989	0.007	0.007	0.000	0.000	0.000	0.000
15	A	40	GLU	-1	-0.953	-0.968	28.755	-0.081	-0.081	0.000	0.000	0.000	0.000
16	A	41	LEU	0	-0.057	-0.029	23.951	0.003	0.003	0.000	0.000	0.000	0.000
17	A	42	GLY	0	-0.020	0.001	28.500	0.003	0.003	0.000	0.000	0.000	0.000
18	A	43	TRP	0	0.012	0.001	23.760	0.003	0.003	0.000	0.000	0.000	0.000
19	A	44	LEU	0	-0.009	0.017	30.362	0.003	0.003	0.000	0.000	0.000	0.000
20	A	45	THR	0	0.004	-0.008	32.246	0.000	0.000	0.000	0.000	0.000	0.000
21	A	46	HIS	0	-0.027	0.008	34.822	0.001	0.001	0.000	0.000	0.000	0.000
22	A	47	PRO	0	0.023	-0.002	36.825	0.000	0.000	0.000	0.000	0.000	0.000
23	A	48	TYR	0	-0.001	-0.025	39.701	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	49	GLY	0	0.015	0.020	39.812	0.001	0.001	0.000	0.000	0.000	0.000
25	A	50	LYS	1	0.836	0.925	40.329	0.018	0.018	0.000	0.000	0.000	0.000
26	A	51	GLY	0	-0.014	-0.020	37.615	0.000	0.000	0.000	0.000	0.000	0.000
27	A	52	TRP	0	-0.027	-0.032	30.455	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	53	ASP	-1	-0.854	-0.919	35.361	-0.033	-0.033	0.000	0.000	0.000	0.000
29	A	54	LEU	0	-0.068	-0.040	31.093	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	55	MET	0	-0.028	-0.004	33.743	0.002	0.002	0.000	0.000	0.000	0.000
31	A	56	GLN	0	0.001	-0.013	33.475	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	57	ASN	0	-0.010	-0.026	33.835	0.005	0.005	0.000	0.000	0.000	0.000
33	A	58	ILE	0	0.000	0.032	33.580	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	59	MET	0	-0.022	-0.010	27.560	0.005	0.005	0.000	0.000	0.000	0.000
35	A	60	ASN	0	-0.017	-0.010	28.066	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	61	ASP	-1	-0.913	-0.955	31.398	-0.068	-0.068	0.000	0.000	0.000	0.000
37	A	62	MET	0	-0.029	-0.013	28.531	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	63	PRO	0	-0.012	0.001	31.107	0.004	0.004	0.000	0.000	0.000	0.000
39	A	64	ILE	0	-0.010	-0.011	28.371	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	65	TYR	0	0.051	0.013	28.961	0.006	0.006	0.000	0.000	0.000	0.000
41	A	66	MET	0	-0.023	-0.007	28.814	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	67	TYR	0	0.037	0.035	28.526	0.003	0.003	0.000	0.000	0.000	0.000
43	A	68	SER	0	-0.050	-0.028	31.008	0.000	0.000	0.000	0.000	0.000	0.000
44	A	69	VAL	0	0.055	0.033	33.701	0.001	0.001	0.000	0.000	0.000	0.000
45	A	188	CYS	0	-0.062	-0.028	36.222	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	71	ASN	0	0.005	0.009	38.937	0.001	0.001	0.000	0.000	0.000	0.000
47	A	72	VAL	0	0.036	0.005	40.089	0.002	0.002	0.000	0.000	0.000	0.000
48	A	73	MET	0	-0.061	-0.018	42.467	0.002	0.002	0.000	0.000	0.000	0.000
49	A	74	SER	0	-0.034	-0.017	44.779	0.001	0.001	0.000	0.000	0.000	0.000
50	A	75	GLY	0	-0.006	0.005	45.731	0.001	0.001	0.000	0.000	0.000	0.000
51	A	76	ASP	-1	-0.917	-0.967	42.973	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	77	GLN	0	0.023	0.040	39.331	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	78	ASP	-1	-0.796	-0.898	36.930	-0.009	-0.009	0.000	0.000	0.000	0.000
54	A	79	ASN	0	-0.041	-0.006	36.087	0.000	0.000	0.000	0.000	0.000	0.000
55	A	80	TRP	0	-0.050	-0.036	30.224	0.000	0.000	0.000	0.000	0.000	0.000
56	A	81	LEU	0	0.007	0.029	28.428	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	82	ARG	1	0.855	0.929	27.972	0.035	0.035	0.000	0.000	0.000	0.000
58	A	83	THR	0	0.021	0.006	23.231	0.000	0.000	0.000	0.000	0.000	0.000
59	A	84	ASN	0	-0.003	-0.017	25.752	0.013	0.013	0.000	0.000	0.000	0.000
60	A	85	TRP	0	-0.033	-0.011	24.481	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	86	VAL	0	0.011	0.014	18.399	-0.009	-0.009	0.000	0.000	0.000	0.000
62	A	87	TYR	0	-0.027	-0.015	18.329	0.018	0.018	0.000	0.000	0.000	0.000
63	A	88	ARG	1	0.889	0.919	16.105	-0.046	-0.046	0.000	0.000	0.000	0.000
64	A	89	GLY	0	-0.006	-0.013	15.430	-0.013	-0.013	0.000	0.000	0.000	0.000
65	A	90	GLU	-1	-0.866	-0.928	9.714	-0.054	-0.054	0.000	0.000	0.000	0.000
66	A	91	ALA	0	-0.016	0.014	11.850	0.038	0.038	0.000	0.000	0.000	0.000
67	A	92	GLU	-1	-0.892	-0.932	12.051	0.206	0.206	0.000	0.000	0.000	0.000
68	A	93	ARG	1	0.913	0.957	11.464	-0.146	-0.146	0.000	0.000	0.000	0.000
69	A	94	ILE	0	-0.044	-0.009	11.461	-0.013	-0.013	0.000	0.000	0.000	0.000
70	A	95	PHE	0	-0.034	-0.040	9.192	0.056	0.056	0.000	0.000	0.000	0.000
71	A	96	ILE	0	-0.012	-0.015	13.285	-0.036	-0.036	0.000	0.000	0.000	0.000
72	A	97	GLU	-1	-0.866	-0.943	15.270	-0.170	-0.170	0.000	0.000	0.000	0.000
73	A	98	LEU	0	-0.019	-0.016	17.213	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	99	LYS	1	0.976	0.989	19.105	0.145	0.145	0.000	0.000	0.000	0.000
75	A	100	PHE	0	-0.016	-0.015	23.047	0.000	0.000	0.000	0.000	0.000	0.000
76	A	101	THR	0	0.011	0.016	26.784	0.002	0.002	0.000	0.000	0.000	0.000
77	A	102	VAL	0	0.024	-0.001	30.122	0.001	0.001	0.000	0.000	0.000	0.000
78	A	103	ARG	1	0.862	0.936	32.695	0.025	0.025	0.000	0.000	0.000	0.000
79	A	104	ASP	-1	-0.808	-0.902	36.388	-0.014	-0.014	0.000	0.000	0.000	0.000
80	A	115	CYS	0	-0.042	0.008	38.567	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	106	ASN	0	-0.023	-0.009	40.819	0.001	0.001	0.000	0.000	0.000	0.000
82	A	107	SER	0	-0.118	-0.061	41.143	0.000	0.000	0.000	0.000	0.000	0.000
83	A	108	PHE	0	-0.005	-0.034	39.910	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	109	PRO	0	-0.012	-0.008	45.446	0.001	0.001	0.000	0.000	0.000	0.000
85	A	110	GLY	0	-0.020	-0.002	48.813	0.001	0.001	0.000	0.000	0.000	0.000
86	A	111	GLY	0	0.072	0.024	45.714	0.000	0.000	0.000	0.000	0.000	0.000
87	A	112	ALA	0	0.035	0.037	46.590	0.001	0.001	0.000	0.000	0.000	0.000
88	A	113	SER	0	-0.007	-0.007	45.206	0.000	0.000	0.000	0.000	0.000	0.000
89	A	114	SER	0	-0.054	-0.047	43.600	0.001	0.001	0.000	0.000	0.000	0.000
90	A	116	LYS	1	0.897	0.950	36.381	0.009	0.009	0.000	0.000	0.000	0.000
91	A	117	GLU	-1	-0.770	-0.907	34.387	-0.016	-0.016	0.000	0.000	0.000	0.000
92	A	118	THR	0	-0.044	-0.017	30.885	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	119	PHE	0	0.001	0.006	26.052	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	120	ASN	0	-0.047	-0.026	28.535	0.004	0.004	0.000	0.000	0.000	0.000
95	A	121	LEU	0	0.056	0.045	21.017	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	122	TYR	0	-0.017	-0.022	25.689	0.009	0.009	0.000	0.000	0.000	0.000
97	A	123	TYR	0	0.036	0.006	22.429	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	124	ALA	0	0.029	0.019	24.563	0.006	0.006	0.000	0.000	0.000	0.000
99	A	125	GLU	-1	-0.803	-0.897	21.904	0.021	0.021	0.000	0.000	0.000	0.000
100	A	126	SER	0	-0.023	-0.027	24.657	0.003	0.003	0.000	0.000	0.000	0.000
101	A	127	ASP	-1	-0.864	-0.937	25.080	0.005	0.005	0.000	0.000	0.000	0.000
102	A	128	LEU	0	-0.036	-0.038	26.990	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	129	ASP	-1	-0.819	-0.894	28.321	-0.039	-0.039	0.000	0.000	0.000	0.000
104	A	130	TYR	0	-0.036	-0.028	29.408	0.002	0.002	0.000	0.000	0.000	0.000
105	A	131	GLY	0	0.039	0.023	31.606	0.001	0.001	0.000	0.000	0.000	0.000
106	A	132	THR	0	0.004	-0.019	33.184	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	133	ASN	0	-0.016	0.013	35.207	0.001	0.001	0.000	0.000	0.000	0.000
108	A	134	PHE	0	0.004	-0.007	30.934	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	135	GLN	0	0.037	0.017	34.206	0.001	0.001	0.000	0.000	0.000	0.000
110	A	136	LYS	1	0.986	0.988	33.337	0.008	0.008	0.000	0.000	0.000	0.000
111	A	137	ARG	1	0.852	0.925	32.889	0.001	0.001	0.000	0.000	0.000	0.000
112	A	138	LEU	0	0.019	0.020	31.233	0.003	0.003	0.000	0.000	0.000	0.000
113	A	139	PHE	0	-0.042	-0.013	27.001	0.000	0.000	0.000	0.000	0.000	0.000
114	A	140	THR	0	-0.021	-0.006	26.161	0.003	0.003	0.000	0.000	0.000	0.000
115	A	141	LYS	1	0.854	0.922	26.473	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	142	ILE	0	-0.036	-0.021	20.699	0.005	0.005	0.000	0.000	0.000	0.000
117	A	143	ASP	-1	-0.777	-0.878	23.446	0.018	0.018	0.000	0.000	0.000	0.000
118	A	144	THR	0	-0.070	-0.037	25.434	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	145	ILE	0	-0.033	-0.003	23.277	0.002	0.002	0.000	0.000	0.000	0.000
120	A	146	ALA	0	0.016	-0.021	26.620	0.000	0.000	0.000	0.000	0.000	0.000
121	A	147	PRO	0	-0.026	-0.001	26.971	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	148	ASP	-1	-0.867	-0.916	24.982	-0.017	-0.017	0.000	0.000	0.000	0.000
123	A	149	GLU	-1	-0.993	-1.009	28.318	-0.038	-0.038	0.000	0.000	0.000	0.000
124	A	150	ILE	0	-0.030	-0.004	30.580	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	151	THR	0	-0.029	-0.017	33.242	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	152	VAL	0	0.031	0.001	35.408	0.002	0.002	0.000	0.000	0.000	0.000
127	A	153	SER	0	-0.005	-0.018	39.017	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	154	SER	0	0.046	0.010	40.587	0.000	0.000	0.000	0.000	0.000	0.000
129	A	155	ASP	-1	-0.797	-0.881	36.439	-0.031	-0.031	0.000	0.000	0.000	0.000
130	A	156	PHE	0	-0.063	-0.032	38.478	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	157	GLU	-1	-1.002	-0.998	40.702	-0.027	-0.027	0.000	0.000	0.000	0.000
132	A	158	ALA	0	0.047	0.032	39.520	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	159	ARG	1	0.863	0.932	37.801	0.041	0.041	0.000	0.000	0.000	0.000
134	A	160	HIS	0	0.011	0.016	32.074	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	161	VAL	0	-0.008	-0.012	29.920	0.002	0.002	0.000	0.000	0.000	0.000
136	A	162	LYS	1	0.891	0.942	30.015	0.028	0.028	0.000	0.000	0.000	0.000
137	A	163	LEU	0	-0.044	-0.024	24.507	0.000	0.000	0.000	0.000	0.000	0.000
138	A	164	ASN	0	0.041	0.035	25.256	0.000	0.000	0.000	0.000	0.000	0.000
139	A	165	VAL	0	0.003	-0.015	18.560	-0.011	-0.011	0.000	0.000	0.000	0.000
140	A	166	GLU	-1	-0.827	-0.901	20.505	-0.013	-0.013	0.000	0.000	0.000	0.000
141	A	167	GLU	-1	-0.876	-0.939	12.712	-0.114	-0.114	0.000	0.000	0.000	0.000
142	A	168	ARG	1	0.744	0.857	17.236	0.026	0.026	0.000	0.000	0.000	0.000
143	A	169	SER	0	0.002	0.006	13.913	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	170	VAL	0	-0.013	0.005	15.805	0.009	0.009	0.000	0.000	0.000	0.000
145	A	171	GLY	0	0.003	0.008	15.970	0.003	0.003	0.000	0.000	0.000	0.000
146	A	172	PRO	0	-0.064	-0.024	16.482	0.003	0.003	0.000	0.000	0.000	0.000
147	A	173	LEU	0	-0.012	-0.026	16.618	-0.012	-0.012	0.000	0.000	0.000	0.000
148	A	174	THR	0	-0.046	-0.030	18.181	0.007	0.007	0.000	0.000	0.000	0.000
149	A	175	ARG	1	0.921	0.975	20.831	-0.021	-0.021	0.000	0.000	0.000	0.000
150	A	176	LYS	1	0.937	0.994	21.040	0.020	0.020	0.000	0.000	0.000	0.000
151	A	177	GLY	0	0.045	0.003	21.166	-0.011	-0.011	0.000	0.000	0.000	0.000
152	A	178	PHE	0	-0.009	0.003	17.461	0.012	0.012	0.000	0.000	0.000	0.000
153	A	179	TYR	0	-0.036	-0.004	22.749	-0.008	-0.008	0.000	0.000	0.000	0.000
154	A	180	LEU	0	0.020	0.004	19.600	0.007	0.007	0.000	0.000	0.000	0.000
155	A	181	ALA	0	-0.015	-0.013	23.969	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	182	PHE	0	0.018	0.012	23.252	0.003	0.003	0.000	0.000	0.000	0.000
157	A	183	GLN	0	-0.006	-0.010	28.474	0.001	0.001	0.000	0.000	0.000	0.000
158	A	184	ASP	-1	-0.722	-0.873	31.763	-0.020	-0.020	0.000	0.000	0.000	0.000
159	A	185	ILE	0	-0.046	-0.027	34.015	0.002	0.002	0.000	0.000	0.000	0.000
160	A	186	GLY	0	-0.024	-0.015	36.783	0.002	0.002	0.000	0.000	0.000	0.000
161	A	187	ALA	0	-0.013	0.008	34.581	0.001	0.001	0.000	0.000	0.000	0.000
162	A	189	VAL	0	0.022	0.014	30.055	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	190	ALA	0	0.019	0.005	31.329	0.000	0.000	0.000	0.000	0.000	0.000
164	A	191	LEU	0	0.002	-0.008	24.674	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	192	LEU	0	-0.011	-0.018	25.815	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	193	SER	0	0.007	0.002	20.189	-0.013	-0.013	0.000	0.000	0.000	0.000
167	A	194	VAL	0	-0.002	0.000	20.311	0.010	0.010	0.000	0.000	0.000	0.000
168	A	195	ARG	1	0.908	0.972	11.178	0.334	0.334	0.000	0.000	0.000	0.000
169	A	196	VAL	0	-0.020	-0.006	15.284	0.016	0.016	0.000	0.000	0.000	0.000
170	A	197	TYR	0	-0.007	-0.005	8.571	-0.053	-0.053	0.000	0.000	0.000	0.000
171	A	198	TYR	0	0.027	0.015	8.534	0.053	0.053	0.000	0.000	0.000	0.000
172	A	199	LYS	1	0.950	0.973	4.199	-0.266	-0.245	0.000	-0.010	-0.012	0.000
173	A	200	LYS	1	0.893	0.945	4.500	0.396	0.517	0.000	-0.026	-0.096	0.000
174	A	201	CYS	0	-0.075	-0.056	2.607	-1.662	-0.440	1.262	-1.198	-1.287	-0.011
175	A	202	NME	0	0.069	0.055	4.694	0.255	0.326	0.000	-0.007	-0.064	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:26:ACE )