FMO DATABASE

FMODB ID: 1JQ2Z

Calculation Name: 3EUH-C-Xray312

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3EUH

Chain ID: C

ChEMBL ID:

UniProt ID: P22524

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:

Apendix: None

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
Remarks	Structural optimization was performed under the unconstrained condition of hydrogen and heavy atoms fixed using MOE with Auto-FMO protocol as OptH.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	208
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2409270.901429
FMO2-HF: Nuclear repulsion	2325444.39728
FMO2-HF: Total energy	-83826.50415
FMO2-MP2: Total energy	-84070.467642

3D Structure Molmil

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(C:18:ACE )

Summations of interaction energy for fragment #1(C:18: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.
1.414	2.277	-0.006	-0.403	-0.455	0

Interaction energy analysis for fragmet #1(C:18:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.017 / q_NPA : -0.001

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	C	20	PRO	0	0.037	0.033	3.842	0.927	1.790	-0.006	-0.403	-0.455
4	C	21	VAL	0	0.058	0.010	6.954	0.013	0.013	0.000	0.000	0.000
5	C	22	LYS	1	1.011	1.007	9.013	0.262	0.262	0.000	0.000	0.000
6	C	23	LEU	0	0.030	0.032	8.465	0.020	0.020	0.000	0.000	0.000
7	C	24	ALA	0	0.018	0.001	8.002	0.063	0.063	0.000	0.000	0.000
8	C	25	GLN	0	-0.047	-0.015	9.998	0.112	0.112	0.000	0.000	0.000
9	C	26	ALA	0	0.007	0.000	13.370	0.046	0.046	0.000	0.000	0.000
10	C	27	LEU	0	-0.025	-0.038	10.620	0.032	0.032	0.000	0.000	0.000
11	C	28	ALA	0	-0.040	0.004	13.573	0.040	0.040	0.000	0.000	0.000
12	C	29	ASN	0	-0.002	0.016	15.244	0.061	0.061	0.000	0.000	0.000
13	C	30	PRO	0	0.003	-0.018	18.459	-0.005	-0.005	0.000	0.000	0.000
14	C	31	LEU	0	-0.008	0.000	21.430	0.008	0.008	0.000	0.000	0.000
15	C	32	PHE	0	0.004	0.010	16.440	-0.003	-0.003	0.000	0.000	0.000
16	C	33	PRO	0	0.043	0.031	18.952	0.004	0.004	0.000	0.000	0.000
17	C	34	ALA	0	0.032	0.009	20.971	0.004	0.004	0.000	0.000	0.000
18	C	35	LEU	0	0.028	0.024	21.830	0.006	0.006	0.000	0.000	0.000
19	C	36	ASP	-1	-0.784	-0.861	19.063	-0.271	-0.271	0.000	0.000	0.000
20	C	37	SER	0	-0.034	-0.029	21.411	0.011	0.011	0.000	0.000	0.000
21	C	38	ALA	0	-0.012	0.000	24.237	0.010	0.010	0.000	0.000	0.000
22	C	39	LEU	0	0.028	0.030	21.740	0.009	0.009	0.000	0.000	0.000
23	C	40	ARG	1	0.823	0.918	17.216	0.267	0.267	0.000	0.000	0.000
24	C	41	SER	0	-0.140	-0.067	24.550	0.013	0.013	0.000	0.000	0.000
25	C	42	GLY	0	-0.008	-0.014	27.368	0.011	0.011	0.000	0.000	0.000
26	C	43	ARG	1	0.749	0.875	28.616	0.107	0.107	0.000	0.000	0.000
27	C	44	HIS	0	-0.028	0.007	28.177	-0.009	-0.009	0.000	0.000	0.000
28	C	45	ILE	0	-0.006	-0.011	26.225	0.005	0.005	0.000	0.000	0.000
29	C	46	GLY	0	0.065	0.026	29.066	-0.004	-0.004	0.000	0.000	0.000
30	C	47	LEU	0	-0.021	-0.025	31.181	-0.003	-0.003	0.000	0.000	0.000
31	C	48	ASP	-1	-0.921	-0.959	32.717	-0.076	-0.076	0.000	0.000	0.000
32	C	49	GLU	-1	-0.870	-0.915	29.819	-0.109	-0.109	0.000	0.000	0.000
33	C	50	LEU	0	0.024	-0.003	29.578	-0.009	-0.009	0.000	0.000	0.000
34	C	51	ASP	-1	-0.857	-0.921	27.191	-0.105	-0.105	0.000	0.000	0.000
35	C	52	ASN	0	-0.024	-0.020	25.136	-0.019	-0.019	0.000	0.000	0.000
36	C	53	HIS	0	-0.038	-0.031	24.754	-0.017	-0.017	0.000	0.000	0.000
37	C	54	ALA	0	0.026	0.024	25.836	-0.006	-0.006	0.000	0.000	0.000
38	C	55	PHE	0	-0.027	-0.018	17.686	-0.014	-0.014	0.000	0.000	0.000
39	C	56	LEU	0	-0.025	-0.028	20.976	-0.023	-0.023	0.000	0.000	0.000
40	C	57	MET	0	-0.051	-0.024	21.196	-0.014	-0.014	0.000	0.000	0.000
41	C	58	ASP	-1	-0.977	-0.965	20.157	-0.195	-0.195	0.000	0.000	0.000
42	C	59	PHE	0	-0.032	-0.029	15.187	-0.027	-0.027	0.000	0.000	0.000
43	C	60	GLN	0	0.010	0.013	16.837	-0.033	-0.033	0.000	0.000	0.000
44	C	61	GLU	-1	-0.884	-0.949	15.012	-0.314	-0.314	0.000	0.000	0.000
45	C	62	TYR	0	0.018	-0.006	11.048	-0.049	-0.049	0.000	0.000	0.000
46	C	63	LEU	0	-0.002	-0.014	13.285	-0.073	-0.073	0.000	0.000	0.000
47	C	64	GLU	-1	-0.923	-0.959	15.589	-0.250	-0.250	0.000	0.000	0.000
48	C	65	GLU	-1	-0.932	-0.966	11.023	-0.703	-0.703	0.000	0.000	0.000
49	C	66	PHE	0	-0.077	-0.039	11.299	-0.039	-0.039	0.000	0.000	0.000
50	C	67	TYR	0	-0.007	-0.073	12.976	0.021	0.021	0.000	0.000	0.000
51	C	68	ALA	0	0.052	0.046	14.529	0.041	0.041	0.000	0.000	0.000
52	C	69	ARG	1	0.897	0.961	7.355	1.289	1.289	0.000	0.000	0.000
53	C	70	TYR	0	-0.034	-0.012	14.029	0.058	0.058	0.000	0.000	0.000
54	C	71	ASN	0	-0.058	-0.016	17.280	0.030	0.030	0.000	0.000	0.000
55	C	72	VAL	0	-0.015	-0.022	18.884	0.035	0.035	0.000	0.000	0.000
56	C	73	GLU	-1	-0.882	-0.919	19.425	-0.186	-0.186	0.000	0.000	0.000
57	C	74	LEU	0	0.013	0.019	19.030	0.018	0.018	0.000	0.000	0.000
58	C	75	ILE	0	-0.001	0.001	21.509	0.000	0.000	0.000	0.000	0.000
59	C	76	ARG	1	0.955	0.989	24.776	0.128	0.128	0.000	0.000	0.000
60	C	77	ALA	0	-0.007	-0.002	26.512	0.005	0.005	0.000	0.000	0.000
61	C	78	PRO	0	0.009	0.012	30.130	0.000	0.000	0.000	0.000	0.000
62	C	79	GLU	-1	-0.824	-0.900	32.432	-0.076	-0.076	0.000	0.000	0.000
63	C	80	GLY	0	-0.053	-0.023	30.178	0.002	0.002	0.000	0.000	0.000
64	C	81	PHE	0	0.016	0.044	29.445	-0.006	-0.006	0.000	0.000	0.000
65	C	82	PHE	0	0.003	-0.009	23.181	-0.005	-0.005	0.000	0.000	0.000
66	C	83	TYR	0	-0.034	-0.081	25.817	0.009	0.009	0.000	0.000	0.000
67	C	84	LEU	0	-0.002	0.021	21.116	-0.009	-0.009	0.000	0.000	0.000
68	C	85	ARG	1	0.830	0.884	24.214	0.147	0.147	0.000	0.000	0.000
69	C	86	PRO	0	-0.046	-0.025	23.750	-0.006	-0.006	0.000	0.000	0.000
70	C	87	ARG	1	0.994	0.999	20.515	0.190	0.190	0.000	0.000	0.000
71	C	88	SER	0	-0.036	-0.030	24.968	0.000	0.000	0.000	0.000	0.000
72	C	89	THR	0	-0.022	-0.023	21.377	0.005	0.005	0.000	0.000	0.000
73	C	90	THR	0	-0.033	-0.023	21.940	-0.019	-0.019	0.000	0.000	0.000
74	C	91	LEU	0	0.009	0.007	17.583	0.014	0.014	0.000	0.000	0.000
75	C	92	ILE	0	-0.043	-0.013	19.809	0.003	0.003	0.000	0.000	0.000
76	C	93	PRO	0	0.010	0.016	23.254	0.006	0.006	0.000	0.000	0.000
77	C	94	ARG	1	1.002	0.997	27.062	0.095	0.095	0.000	0.000	0.000
78	C	95	SER	0	-0.059	-0.038	29.144	0.009	0.009	0.000	0.000	0.000
79	C	96	VAL	0	-0.010	-0.008	32.743	-0.003	-0.003	0.000	0.000	0.000
80	C	97	LEU	0	-0.037	-0.004	35.656	0.003	0.003	0.000	0.000	0.000
81	C	98	SER	0	-0.003	-0.019	38.307	0.003	0.003	0.000	0.000	0.000
82	C	99	GLU	-1	-0.809	-0.936	41.912	-0.047	-0.047	0.000	0.000	0.000
83	C	100	LEU	0	-0.004	0.007	44.481	0.000	0.000	0.000	0.000	0.000
84	C	101	ASP	-1	-0.781	-0.864	40.652	-0.060	-0.060	0.000	0.000	0.000
85	C	102	MET	0	0.042	0.030	39.271	-0.002	-0.002	0.000	0.000	0.000
86	C	103	MET	0	-0.039	-0.008	42.573	0.001	0.001	0.000	0.000	0.000
87	C	104	VAL	0	0.034	0.009	43.903	0.001	0.001	0.000	0.000	0.000
88	C	105	GLY	0	0.016	-0.015	41.511	0.000	0.000	0.000	0.000	0.000
89	C	106	LYS	1	0.813	0.862	42.293	0.054	0.054	0.000	0.000	0.000
90	C	107	ILE	0	0.013	0.042	44.275	0.001	0.001	0.000	0.000	0.000
91	C	108	LEU	0	-0.025	-0.010	41.445	0.001	0.001	0.000	0.000	0.000
92	C	109	CYS	0	-0.016	-0.032	41.788	-0.001	-0.001	0.000	0.000	0.000
93	C	110	TYR	0	-0.033	-0.001	43.336	0.001	0.001	0.000	0.000	0.000
94	C	111	LEU	0	-0.017	-0.021	46.944	0.001	0.001	0.000	0.000	0.000
95	C	112	TYR	0	-0.053	-0.021	40.010	0.000	0.000	0.000	0.000	0.000
96	C	113	LEU	0	-0.030	-0.010	43.154	0.000	0.000	0.000	0.000	0.000
97	C	114	SER	0	0.010	0.015	46.754	0.002	0.002	0.000	0.000	0.000
98	C	115	PRO	0	0.025	0.008	50.336	0.000	0.000	0.000	0.000	0.000
99	C	116	GLU	-1	-0.953	-0.978	51.966	-0.030	-0.030	0.000	0.000	0.000
100	C	117	ARG	1	0.868	0.925	50.729	0.037	0.037	0.000	0.000	0.000
101	C	118	LEU	0	-0.009	0.012	49.124	-0.001	-0.001	0.000	0.000	0.000
102	C	119	ALA	0	0.017	0.021	50.868	-0.001	-0.001	0.000	0.000	0.000
103	C	120	ASN	0	-0.057	-0.036	50.094	0.001	0.001	0.000	0.000	0.000
104	C	121	GLU	-1	-0.952	-0.958	47.586	-0.042	-0.042	0.000	0.000	0.000
105	C	122	GLY	0	-0.020	-0.009	45.115	-0.002	-0.002	0.000	0.000	0.000
106	C	123	ILE	0	-0.087	-0.056	45.312	-0.002	-0.002	0.000	0.000	0.000
107	C	124	PHE	0	0.065	0.025	46.576	0.002	0.002	0.000	0.000	0.000
108	C	125	THR	0	0.001	-0.018	48.623	-0.001	-0.001	0.000	0.000	0.000
109	C	126	GLN	0	-0.029	-0.040	47.508	-0.001	-0.001	0.000	0.000	0.000
110	C	127	GLN	0	-0.066	-0.023	50.604	0.000	0.000	0.000	0.000	0.000
111	C	128	GLU	-1	-0.815	-0.913	51.657	-0.037	-0.037	0.000	0.000	0.000
112	C	129	LEU	0	-0.025	-0.007	46.868	0.000	0.000	0.000	0.000	0.000
113	C	130	TYR	0	-0.012	-0.028	50.413	0.001	0.001	0.000	0.000	0.000
114	C	131	ASP	-1	-0.838	-0.922	52.644	-0.032	-0.032	0.000	0.000	0.000
115	C	132	GLU	-1	-0.866	-0.945	51.422	-0.036	-0.036	0.000	0.000	0.000
116	C	133	LEU	0	-0.041	-0.043	49.807	0.000	0.000	0.000	0.000	0.000
117	C	134	LEU	0	-0.050	-0.046	52.321	0.000	0.000	0.000	0.000	0.000
118	C	135	THR	0	-0.037	0.002	55.611	0.001	0.001	0.000	0.000	0.000
119	C	136	LEU	0	-0.027	-0.007	51.179	0.001	0.001	0.000	0.000	0.000
120	C	137	ALA	0	-0.031	-0.001	52.073	0.000	0.000	0.000	0.000	0.000
121	C	138	ASP	-1	-0.823	-0.938	54.000	-0.030	-0.030	0.000	0.000	0.000
122	C	139	GLU	-1	-0.928	-0.970	56.164	-0.029	-0.029	0.000	0.000	0.000
123	C	140	ALA	0	0.005	0.008	57.265	0.000	0.000	0.000	0.000	0.000
124	C	141	LYS	1	0.924	0.954	52.302	0.035	0.035	0.000	0.000	0.000
125	C	142	LEU	0	0.000	0.005	50.819	-0.001	-0.001	0.000	0.000	0.000
126	C	143	LEU	0	0.014	-0.003	53.305	-0.001	-0.001	0.000	0.000	0.000
127	C	144	LYS	1	0.925	0.969	54.727	0.030	0.030	0.000	0.000	0.000
128	C	145	LEU	0	-0.031	0.008	48.409	-0.001	-0.001	0.000	0.000	0.000
129	C	146	VAL	0	-0.109	-0.045	51.182	-0.001	-0.001	0.000	0.000	0.000
130	C	147	ASN	0	-0.023	-0.010	53.052	0.000	0.000	0.000	0.000	0.000
131	C	148	ASN	0	0.000	0.003	55.221	0.000	0.000	0.000	0.000	0.000
132	C	149	ARG	1	0.914	0.951	56.699	0.025	0.025	0.000	0.000	0.000
133	C	150	SER	0	0.033	0.016	59.150	0.001	0.001	0.000	0.000	0.000
134	C	151	THR	0	-0.012	-0.011	60.652	-0.001	-0.001	0.000	0.000	0.000
135	C	152	GLY	0	0.044	0.025	62.004	0.001	0.001	0.000	0.000	0.000
136	C	153	SER	0	-0.006	-0.007	61.907	0.000	0.000	0.000	0.000	0.000
137	C	154	ASP	-1	-0.878	-0.930	61.611	-0.027	-0.027	0.000	0.000	0.000
138	C	155	VAL	0	0.006	0.008	60.139	-0.001	-0.001	0.000	0.000	0.000
139	C	156	ASP	-1	-0.837	-0.954	57.952	-0.030	-0.030	0.000	0.000	0.000
140	C	157	ARG	1	0.994	1.004	56.729	0.027	0.027	0.000	0.000	0.000
141	C	158	GLN	0	0.064	0.039	56.488	-0.002	-0.002	0.000	0.000	0.000
142	C	159	LYS	1	0.836	0.913	53.165	0.033	0.033	0.000	0.000	0.000
143	C	160	LEU	0	-0.019	-0.008	51.925	-0.002	-0.002	0.000	0.000	0.000
144	C	161	GLN	0	-0.009	-0.004	51.708	-0.001	-0.001	0.000	0.000	0.000
145	C	162	GLU	-1	-0.844	-0.905	51.045	-0.037	-0.037	0.000	0.000	0.000
146	C	163	LYS	1	0.926	0.960	47.718	0.039	0.039	0.000	0.000	0.000
147	C	164	VAL	0	0.036	0.018	47.085	-0.003	-0.003	0.000	0.000	0.000
148	C	165	ARG	1	0.961	0.987	46.686	0.038	0.038	0.000	0.000	0.000
149	C	166	SER	0	-0.058	-0.039	44.500	-0.003	-0.003	0.000	0.000	0.000
150	C	167	SER	0	-0.044	-0.027	42.775	-0.002	-0.002	0.000	0.000	0.000
151	C	168	LEU	0	0.026	0.040	41.771	-0.004	-0.004	0.000	0.000	0.000
152	C	169	ASN	0	0.007	-0.001	41.242	-0.006	-0.006	0.000	0.000	0.000
153	C	170	ARG	1	0.860	0.913	37.512	0.058	0.058	0.000	0.000	0.000
154	C	171	LEU	0	0.037	0.009	37.073	-0.006	-0.006	0.000	0.000	0.000
155	C	172	ARG	1	0.904	0.978	36.971	0.064	0.064	0.000	0.000	0.000
156	C	173	ARG	1	0.902	0.958	34.387	0.069	0.069	0.000	0.000	0.000
157	C	174	LEU	0	0.020	0.000	32.685	-0.005	-0.005	0.000	0.000	0.000
158	C	175	GLY	0	0.005	0.005	32.747	-0.006	-0.006	0.000	0.000	0.000
159	C	176	MET	0	-0.076	-0.006	33.976	0.002	0.002	0.000	0.000	0.000
160	C	177	VAL	0	0.006	0.003	36.864	0.004	0.004	0.000	0.000	0.000
161	C	178	TRP	0	0.020	0.017	33.899	-0.002	-0.002	0.000	0.000	0.000
162	C	179	PHE	0	-0.012	-0.033	39.676	0.003	0.003	0.000	0.000	0.000
163	C	180	MET	0	-0.014	-0.015	42.172	0.000	0.000	0.000	0.000	0.000
164	C	181	GLY	0	0.021	0.021	44.671	0.001	0.001	0.000	0.000	0.000
165	C	182	HIS	0	-0.018	-0.011	44.978	-0.003	-0.003	0.000	0.000	0.000
166	C	183	ASP	-1	-0.836	-0.912	46.658	-0.039	-0.039	0.000	0.000	0.000
167	C	184	SER	0	-0.032	-0.016	45.784	-0.002	-0.002	0.000	0.000	0.000
168	C	185	SER	0	-0.086	-0.034	46.786	-0.001	-0.001	0.000	0.000	0.000
169	C	186	LYS	1	0.983	0.991	48.233	0.038	0.038	0.000	0.000	0.000
170	C	187	PHE	0	0.006	-0.015	43.288	-0.002	-0.002	0.000	0.000	0.000
171	C	188	ARG	1	1.006	1.018	40.535	0.058	0.058	0.000	0.000	0.000
172	C	189	ILE	0	-0.036	-0.005	41.021	-0.003	-0.003	0.000	0.000	0.000
173	C	190	THR	0	0.047	0.040	34.965	0.002	0.002	0.000	0.000	0.000
174	C	191	GLU	-1	-0.726	-0.875	33.681	-0.087	-0.087	0.000	0.000	0.000
175	C	192	SER	0	0.010	-0.030	32.682	0.001	0.001	0.000	0.000	0.000
176	C	193	VAL	0	0.014	0.015	34.746	-0.001	-0.001	0.000	0.000	0.000
177	C	194	PHE	0	0.032	-0.009	36.450	0.004	0.004	0.000	0.000	0.000
178	C	195	ARG	1	0.844	0.921	31.477	0.104	0.104	0.000	0.000	0.000
179	C	196	PHE	0	-0.037	0.001	36.191	0.002	0.002	0.000	0.000	0.000
180	C	197	GLY	0	0.018	0.018	39.384	0.004	0.004	0.000	0.000	0.000
181	C	198	ALA	0	0.016	0.003	36.553	0.002	0.002	0.000	0.000	0.000
182	C	199	ASP	-1	-0.940	-0.961	38.438	-0.055	-0.055	0.000	0.000	0.000
183	C	200	VAL	0	-0.012	-0.023	41.091	0.003	0.003	0.000	0.000	0.000
184	C	201	ARG	1	0.783	0.894	37.188	0.068	0.068	0.000	0.000	0.000
185	C	202	ALA	0	-0.031	-0.014	38.560	0.001	0.001	0.000	0.000	0.000
186	C	203	GLY	0	0.022	0.001	40.585	0.001	0.001	0.000	0.000	0.000
187	C	204	ASP	-1	-0.891	-0.942	41.555	-0.050	-0.050	0.000	0.000	0.000
188	C	205	ASP	-1	-0.878	-0.922	44.875	-0.038	-0.038	0.000	0.000	0.000
189	C	206	PRO	0	0.085	0.022	44.784	-0.002	-0.002	0.000	0.000	0.000
190	C	207	ARG	1	0.926	0.954	43.827	0.035	0.035	0.000	0.000	0.000
191	C	208	GLU	-1	-0.925	-0.942	42.788	-0.043	-0.043	0.000	0.000	0.000
192	C	209	ALA	0	0.020	0.001	39.989	-0.003	-0.003	0.000	0.000	0.000
193	C	210	GLN	0	0.018	0.005	38.813	-0.004	-0.004	0.000	0.000	0.000
194	C	211	ARG	1	0.893	0.953	38.704	0.044	0.044	0.000	0.000	0.000
195	C	212	ARG	1	0.847	0.907	31.607	0.078	0.078	0.000	0.000	0.000
196	C	213	LEU	0	0.001	-0.009	34.732	-0.006	-0.006	0.000	0.000	0.000
197	C	214	ILE	0	-0.050	-0.021	33.974	-0.005	-0.005	0.000	0.000	0.000
198	C	215	ARG	1	0.878	0.945	32.175	0.068	0.068	0.000	0.000	0.000
199	C	216	ASP	-1	-0.822	-0.903	30.101	-0.094	-0.094	0.000	0.000	0.000
200	C	217	GLY	0	-0.024	-0.005	29.240	-0.009	-0.009	0.000	0.000	0.000
201	C	218	GLU	-1	-0.817	-0.844	30.262	-0.111	-0.111	0.000	0.000	0.000
202	C	219	ALA	0	-0.021	-0.016	32.252	0.002	0.002	0.000	0.000	0.000
203	C	220	MET	0	0.012	0.008	34.742	-0.004	-0.004	0.000	0.000	0.000
204	C	221	PRO	0	-0.019	0.005	36.892	0.001	0.001	0.000	0.000	0.000
205	C	222	ILE	0	-0.013	-0.005	40.625	-0.001	-0.001	0.000	0.000	0.000
206	C	223	GLU	-1	-0.920	-0.951	42.968	-0.041	-0.041	0.000	0.000	0.000
207	C	224	ASN	0	-0.044	-0.056	45.610	0.000	0.000	0.000	0.000	0.000
208	C	225	NME	0	-0.009	0.026	48.277	0.001	0.001	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:18:ACE )