FMO DATABASE

FMODB ID: JM8V9

Calculation Name: 4PON-A-Xray313

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4PON

Chain ID: A

ChEMBL ID:

UniProt ID: E0TY72

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	178
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1754620.671958
FMO2-HF: Nuclear repulsion	1687963.135234
FMO2-HF: Total energy	-66657.536723
FMO2-MP2: Total energy	-66852.725223

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:0:ACE )

Summations of interaction energy for fragment #1(A:0: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.
1.928	2.864	-0.005	-0.443	-0.488	-0.001

Interaction energy analysis for fragmet #1(A:0:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.031 / q_NPA : 0.007

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	2	ILE	0	0.024	0.026	3.870	0.739	1.675	-0.005	-0.443	-0.488	-0.001
4	A	3	LEU	0	0.029	0.022	6.739	0.285	0.285	0.000	0.000	0.000	0.000
5	A	4	LYS	1	0.876	0.926	9.512	0.070	0.070	0.000	0.000	0.000	0.000
6	A	5	LYS	1	0.982	0.994	8.562	0.815	0.815	0.000	0.000	0.000	0.000
7	A	6	ILE	0	0.082	0.042	12.631	0.041	0.041	0.000	0.000	0.000	0.000
8	A	7	LEU	0	0.073	0.045	16.256	0.024	0.024	0.000	0.000	0.000	0.000
9	A	8	PRO	0	-0.038	-0.016	12.150	0.025	0.025	0.000	0.000	0.000	0.000
10	A	9	TYR	0	0.025	0.022	14.969	0.026	0.026	0.000	0.000	0.000	0.000
11	A	10	SER	0	-0.004	-0.022	16.125	0.032	0.032	0.000	0.000	0.000	0.000
12	A	11	LYS	1	0.967	0.979	17.393	0.145	0.145	0.000	0.000	0.000	0.000
13	A	12	GLU	-1	-0.856	-0.915	14.963	-0.148	-0.148	0.000	0.000	0.000	0.000
14	A	13	LEU	0	0.006	-0.003	18.395	0.015	0.015	0.000	0.000	0.000	0.000
15	A	14	LEU	0	0.009	0.000	21.421	0.013	0.013	0.000	0.000	0.000	0.000
16	A	15	LYS	1	0.928	0.964	17.526	0.052	0.052	0.000	0.000	0.000	0.000
17	A	16	MET	0	-0.060	-0.018	21.330	0.003	0.003	0.000	0.000	0.000	0.000
18	A	17	ALA	0	-0.014	0.012	23.859	0.005	0.005	0.000	0.000	0.000	0.000
19	A	18	ALA	0	-0.042	-0.016	26.398	0.005	0.005	0.000	0.000	0.000	0.000
20	A	19	GLY	0	0.010	-0.010	26.290	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	20	GLU	-1	-0.954	-0.982	28.020	0.003	0.003	0.000	0.000	0.000	0.000
22	A	21	GLY	0	-0.040	-0.017	30.455	0.000	0.000	0.000	0.000	0.000	0.000
23	A	22	ASP	-1	-0.859	-0.922	31.090	-0.026	-0.026	0.000	0.000	0.000	0.000
24	A	23	ILE	0	-0.022	-0.014	33.248	0.000	0.000	0.000	0.000	0.000	0.000
25	A	24	VAL	0	-0.007	0.003	29.230	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	25	ILE	0	-0.013	-0.025	31.703	0.003	0.003	0.000	0.000	0.000	0.000
27	A	26	ASP	-1	-0.770	-0.867	29.432	-0.066	-0.066	0.000	0.000	0.000	0.000
28	A	27	ALA	0	-0.004	-0.006	31.073	0.005	0.005	0.000	0.000	0.000	0.000
29	A	28	THR	0	-0.034	-0.014	29.461	0.000	0.000	0.000	0.000	0.000	0.000
30	A	29	MET	0	-0.004	0.027	30.038	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	30	GLY	0	0.025	0.010	29.869	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	31	ASN	0	-0.036	-0.041	26.508	0.004	0.004	0.000	0.000	0.000	0.000
33	A	32	GLY	0	0.098	0.060	29.017	0.005	0.005	0.000	0.000	0.000	0.000
34	A	33	HIS	0	-0.105	-0.059	23.209	0.008	0.008	0.000	0.000	0.000	0.000
35	A	34	ASP	-1	-0.842	-0.923	23.329	-0.095	-0.095	0.000	0.000	0.000	0.000
36	A	35	THR	0	-0.019	-0.043	25.330	0.005	0.005	0.000	0.000	0.000	0.000
37	A	36	GLN	0	0.010	0.007	25.499	0.000	0.000	0.000	0.000	0.000	0.000
38	A	37	PHE	0	-0.022	-0.007	20.172	0.002	0.002	0.000	0.000	0.000	0.000
39	A	38	LEU	0	0.005	-0.005	24.253	0.005	0.005	0.000	0.000	0.000	0.000
40	A	39	ALA	0	0.036	0.016	26.977	0.005	0.005	0.000	0.000	0.000	0.000
41	A	40	GLU	-1	-0.957	-0.984	23.132	-0.016	-0.016	0.000	0.000	0.000	0.000
42	A	41	LEU	0	-0.105	-0.042	23.711	0.004	0.004	0.000	0.000	0.000	0.000
43	A	42	VAL	0	-0.015	0.013	26.004	0.004	0.004	0.000	0.000	0.000	0.000
44	A	43	GLY	0	0.045	0.027	29.182	0.004	0.004	0.000	0.000	0.000	0.000
45	A	44	GLU	-1	-1.003	-1.031	30.582	0.003	0.003	0.000	0.000	0.000	0.000
46	A	45	ASN	0	-0.028	-0.011	33.938	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	46	GLY	0	0.041	0.041	33.329	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	47	HIS	0	-0.068	-0.067	34.242	0.002	0.002	0.000	0.000	0.000	0.000
49	A	48	VAL	0	0.005	0.008	30.565	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	49	TYR	0	-0.001	-0.007	33.538	0.002	0.002	0.000	0.000	0.000	0.000
51	A	50	ALA	0	0.037	0.016	33.273	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	51	PHE	0	-0.060	-0.027	34.433	0.004	0.004	0.000	0.000	0.000	0.000
53	A	52	ASP	-1	-0.744	-0.876	33.895	-0.056	-0.056	0.000	0.000	0.000	0.000
54	A	53	ILE	0	-0.010	-0.015	36.528	0.003	0.003	0.000	0.000	0.000	0.000
55	A	54	GLN	0	-0.055	-0.024	34.703	0.004	0.004	0.000	0.000	0.000	0.000
56	A	55	GLU	-1	-0.895	-0.950	38.237	-0.026	-0.026	0.000	0.000	0.000	0.000
57	A	56	SER	0	-0.003	-0.013	37.446	0.001	0.001	0.000	0.000	0.000	0.000
58	A	57	ALA	0	0.012	0.024	34.017	0.000	0.000	0.000	0.000	0.000	0.000
59	A	58	VAL	0	0.021	0.008	34.623	0.001	0.001	0.000	0.000	0.000	0.000
60	A	59	ALA	0	-0.025	-0.009	36.603	0.002	0.002	0.000	0.000	0.000	0.000
61	A	60	ASN	0	0.049	0.013	32.555	0.004	0.004	0.000	0.000	0.000	0.000
62	A	61	THR	0	0.007	0.004	31.517	0.000	0.000	0.000	0.000	0.000	0.000
63	A	62	LYS	1	0.950	0.966	32.908	0.020	0.020	0.000	0.000	0.000	0.000
64	A	63	GLU	-1	-0.989	-0.984	33.589	-0.020	-0.020	0.000	0.000	0.000	0.000
65	A	64	ARG	1	0.873	0.948	24.830	0.042	0.042	0.000	0.000	0.000	0.000
66	A	65	LEU	0	-0.049	-0.025	29.846	0.002	0.002	0.000	0.000	0.000	0.000
67	A	66	GLY	0	0.041	0.022	31.859	0.003	0.003	0.000	0.000	0.000	0.000
68	A	67	GLU	-1	-0.939	-0.988	34.525	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	68	ALA	0	-0.035	-0.007	31.980	0.000	0.000	0.000	0.000	0.000	0.000
70	A	69	TYR	0	-0.024	-0.025	26.755	0.001	0.001	0.000	0.000	0.000	0.000
71	A	70	GLN	0	0.018	0.022	33.365	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	71	ALA	0	-0.015	-0.011	36.825	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	72	ARG	1	0.912	0.984	30.085	0.008	0.008	0.000	0.000	0.000	0.000
74	A	73	THR	0	-0.024	-0.016	32.736	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	74	THR	0	-0.019	0.023	35.872	0.002	0.002	0.000	0.000	0.000	0.000
76	A	75	LEU	0	-0.012	-0.001	34.739	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	76	PHE	0	-0.014	-0.016	38.010	0.003	0.003	0.000	0.000	0.000	0.000
78	A	77	HIS	0	-0.003	0.005	38.969	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	78	LYS	1	0.900	0.948	40.009	0.029	0.029	0.000	0.000	0.000	0.000
80	A	79	SER	0	0.017	0.017	39.088	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	80	HIS	0	0.071	0.024	34.202	0.002	0.002	0.000	0.000	0.000	0.000
82	A	81	ASP	-1	-0.832	-0.899	37.975	-0.039	-0.039	0.000	0.000	0.000	0.000
83	A	82	LYS	1	0.806	0.889	40.919	0.038	0.038	0.000	0.000	0.000	0.000
84	A	83	ILE	0	0.075	0.047	35.979	0.002	0.002	0.000	0.000	0.000	0.000
85	A	84	ALA	0	0.019	-0.006	40.454	0.002	0.002	0.000	0.000	0.000	0.000
86	A	85	LYS	1	0.892	0.939	43.197	0.030	0.030	0.000	0.000	0.000	0.000
87	A	86	SER	0	-0.086	-0.046	41.830	0.002	0.002	0.000	0.000	0.000	0.000
88	A	87	LEU	0	0.002	0.009	37.900	0.001	0.001	0.000	0.000	0.000	0.000
89	A	88	PRO	0	0.057	0.041	41.848	0.000	0.000	0.000	0.000	0.000	0.000
90	A	89	PRO	0	0.051	0.031	43.962	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	90	GLU	-1	-0.900	-0.946	44.356	-0.017	-0.017	0.000	0.000	0.000	0.000
92	A	91	THR	0	-0.057	-0.052	39.794	0.000	0.000	0.000	0.000	0.000	0.000
93	A	92	HIS	0	-0.070	-0.033	40.357	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	93	GLY	0	0.000	-0.003	40.651	0.002	0.002	0.000	0.000	0.000	0.000
95	A	94	LYS	1	0.915	0.946	38.403	0.017	0.017	0.000	0.000	0.000	0.000
96	A	95	VAL	0	-0.043	-0.003	34.130	0.000	0.000	0.000	0.000	0.000	0.000
97	A	96	ALA	0	0.044	0.019	31.095	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	97	ALA	0	0.029	-0.002	28.073	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	98	ALA	0	-0.011	-0.010	29.502	0.004	0.004	0.000	0.000	0.000	0.000
100	A	99	VAL	0	0.007	0.017	24.843	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	100	PHE	0	0.011	-0.001	27.660	0.008	0.008	0.000	0.000	0.000	0.000
102	A	101	ASN	0	-0.009	-0.015	24.451	-0.022	-0.022	0.000	0.000	0.000	0.000
103	A	102	LEU	0	-0.026	-0.021	27.368	0.009	0.009	0.000	0.000	0.000	0.000
104	A	103	GLY	0	0.061	0.025	27.920	-0.009	-0.009	0.000	0.000	0.000	0.000
105	A	104	NME	0	-0.022	-0.006	30.031	0.001	0.001	0.000	0.000	0.000	0.000
106	A	114	ACE	0	0.025	0.003	37.200	0.000	0.000	0.000	0.000	0.000	0.000
107	A	115	ASN	0	0.008	-0.027	37.965	0.000	0.000	0.000	0.000	0.000	0.000
108	A	116	GLY	0	0.069	0.050	36.933	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	117	SER	0	0.024	0.010	38.005	0.000	0.000	0.000	0.000	0.000	0.000
110	A	118	SER	0	-0.050	-0.043	39.231	0.002	0.002	0.000	0.000	0.000	0.000
111	A	119	THR	0	0.021	0.006	33.470	0.000	0.000	0.000	0.000	0.000	0.000
112	A	120	ILE	0	0.024	0.028	36.555	0.000	0.000	0.000	0.000	0.000	0.000
113	A	121	LYS	1	0.956	0.984	38.240	0.041	0.041	0.000	0.000	0.000	0.000
114	A	122	ALA	0	-0.031	-0.010	36.441	0.002	0.002	0.000	0.000	0.000	0.000
115	A	123	ILE	0	0.005	0.002	33.351	0.001	0.001	0.000	0.000	0.000	0.000
116	A	124	GLU	-1	-0.909	-0.961	36.373	-0.042	-0.042	0.000	0.000	0.000	0.000
117	A	125	GLN	0	-0.027	-0.017	39.723	0.003	0.003	0.000	0.000	0.000	0.000
118	A	126	LEU	0	0.017	0.017	33.493	0.002	0.002	0.000	0.000	0.000	0.000
119	A	127	LEU	0	0.055	0.031	34.781	0.002	0.002	0.000	0.000	0.000	0.000
120	A	128	SER	0	-0.091	-0.034	37.799	0.003	0.003	0.000	0.000	0.000	0.000
121	A	129	ILE	0	-0.018	-0.009	38.625	0.002	0.002	0.000	0.000	0.000	0.000
122	A	130	MET	0	-0.052	0.003	31.709	0.001	0.001	0.000	0.000	0.000	0.000
123	A	131	LYS	1	0.959	1.007	32.173	0.034	0.034	0.000	0.000	0.000	0.000
124	A	132	ASP	-1	-0.897	-0.967	35.703	-0.034	-0.034	0.000	0.000	0.000	0.000
125	A	133	GLU	-1	-0.979	-0.998	30.857	-0.038	-0.038	0.000	0.000	0.000	0.000
126	A	134	GLY	0	-0.035	0.004	30.881	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	135	LEU	0	-0.012	-0.019	24.835	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	136	ILE	0	-0.019	-0.009	29.236	0.001	0.001	0.000	0.000	0.000	0.000
129	A	137	VAL	0	-0.010	-0.006	22.976	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	138	LEU	0	-0.028	-0.020	26.290	0.004	0.004	0.000	0.000	0.000	0.000
131	A	139	VAL	0	-0.003	-0.006	21.846	-0.015	-0.015	0.000	0.000	0.000	0.000
132	A	140	VAL	0	-0.012	-0.008	24.369	0.011	0.011	0.000	0.000	0.000	0.000
133	A	141	TYR	0	-0.014	-0.017	21.588	-0.025	-0.025	0.000	0.000	0.000	0.000
134	A	142	HIS	0	-0.005	0.000	25.654	0.007	0.007	0.000	0.000	0.000	0.000
135	A	143	GLY	0	0.058	0.041	26.657	0.009	0.009	0.000	0.000	0.000	0.000
136	A	144	NME	0	-0.036	-0.015	28.301	0.001	0.001	0.000	0.000	0.000	0.000
137	A	151	ACE	0	0.017	-0.004	31.765	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	152	ASN	0	-0.004	-0.016	32.230	0.001	0.001	0.000	0.000	0.000	0.000
139	A	153	ASP	-1	-0.849	-0.921	35.267	-0.061	-0.061	0.000	0.000	0.000	0.000
140	A	154	VAL	0	-0.008	0.005	32.455	0.002	0.002	0.000	0.000	0.000	0.000
141	A	155	LEU	0	0.005	0.005	29.052	0.000	0.000	0.000	0.000	0.000	0.000
142	A	156	ASP	-1	-0.862	-0.933	32.712	-0.072	-0.072	0.000	0.000	0.000	0.000
143	A	157	PHE	0	-0.028	-0.026	35.999	0.002	0.002	0.000	0.000	0.000	0.000
144	A	158	CYS	0	-0.044	-0.027	32.188	0.001	0.001	0.000	0.000	0.000	0.000
145	A	159	ARG	1	0.878	0.929	31.374	0.087	0.087	0.000	0.000	0.000	0.000
146	A	160	ASN	0	-0.049	-0.030	34.497	0.005	0.005	0.000	0.000	0.000	0.000
147	A	161	LEU	0	-0.022	0.022	34.376	0.004	0.004	0.000	0.000	0.000	0.000
148	A	162	ASP	-1	-0.834	-0.911	37.362	-0.044	-0.044	0.000	0.000	0.000	0.000
149	A	163	GLN	0	0.024	0.007	36.378	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	164	GLN	0	-0.094	-0.064	36.950	0.001	0.001	0.000	0.000	0.000	0.000
151	A	165	ALA	0	0.027	0.017	38.756	0.001	0.001	0.000	0.000	0.000	0.000
152	A	166	ALA	0	-0.004	-0.011	33.841	0.000	0.000	0.000	0.000	0.000	0.000
153	A	167	ARG	1	0.828	0.919	28.397	0.065	0.065	0.000	0.000	0.000	0.000
154	A	168	VAL	0	0.025	0.010	29.435	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	169	LEU	0	-0.029	0.002	22.172	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	170	THR	0	0.003	-0.013	24.488	0.000	0.000	0.000	0.000	0.000	0.000
157	A	171	TYR	0	-0.033	-0.028	13.996	0.000	0.000	0.000	0.000	0.000	0.000
158	A	172	GLY	0	0.063	0.013	18.943	0.007	0.007	0.000	0.000	0.000	0.000
159	A	173	PHE	0	-0.073	-0.021	12.321	-0.021	-0.021	0.000	0.000	0.000	0.000
160	A	174	ILE	0	0.065	0.022	17.565	0.019	0.019	0.000	0.000	0.000	0.000
161	A	175	ASN	0	-0.012	-0.002	15.359	0.004	0.004	0.000	0.000	0.000	0.000
162	A	176	GLN	0	-0.038	-0.011	13.742	0.025	0.025	0.000	0.000	0.000	0.000
163	A	177	GLN	0	-0.029	-0.031	18.245	0.038	0.038	0.000	0.000	0.000	0.000
164	A	178	ASN	0	-0.016	-0.022	17.692	0.021	0.021	0.000	0.000	0.000	0.000
165	A	179	ASP	-1	-0.902	-0.933	22.039	-0.141	-0.141	0.000	0.000	0.000	0.000
166	A	180	PRO	0	-0.019	0.004	18.712	0.005	0.005	0.000	0.000	0.000	0.000
167	A	181	PRO	0	-0.002	-0.003	19.508	0.008	0.008	0.000	0.000	0.000	0.000
168	A	182	PHE	0	-0.062	-0.027	20.373	-0.027	-0.027	0.000	0.000	0.000	0.000
169	A	183	ILE	0	-0.043	-0.019	18.838	0.010	0.010	0.000	0.000	0.000	0.000
170	A	184	VAL	0	0.016	0.000	22.855	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	185	ALA	0	-0.024	-0.005	24.324	0.003	0.003	0.000	0.000	0.000	0.000
172	A	186	ILE	0	0.003	-0.004	26.416	0.001	0.001	0.000	0.000	0.000	0.000
173	A	187	GLU	-1	-0.835	-0.902	28.879	-0.060	-0.060	0.000	0.000	0.000	0.000
174	A	188	LYS	1	0.845	0.914	30.770	0.037	0.037	0.000	0.000	0.000	0.000
175	A	189	LYS	1	0.895	0.960	34.187	0.050	0.050	0.000	0.000	0.000	0.000
176	A	190	ALA	0	0.051	0.024	36.064	0.002	0.002	0.000	0.000	0.000	0.000
177	A	191	GLN	0	-0.035	-0.016	38.702	0.000	0.000	0.000	0.000	0.000	0.000
178	A	192	NME	0	-0.027	0.003	40.442	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:ACE )