FMO DATABASE

FMODB ID: 3G2GL

Calculation Name: 2EV1-A-Xray549

Preferred Name:

Target Type:

Ligand Name: oleic acid | pentaethylene glycol

Ligand 3-letter code: OLA | 1PE

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2EV1

Chain ID: A

ChEMBL ID:

UniProt ID: P9WMU9

Base Structure: X-ray

Registration Date: 2025-10-11

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	185
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1706571.72563
FMO2-HF: Nuclear repulsion	1635146.444651
FMO2-HF: Total energy	-71425.280979
FMO2-MP2: Total energy	-71630.969772

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(A:11:ALA)

Summations of interaction energy for fragment #1(A:11:ALA)

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.
-165.656	-161.321	8.339	-6.902	-5.772	-0.085

Interaction energy analysis for fragmet #1(A:11:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.816 / q_NPA : 0.888

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	13	ILE	0	0.064	0.024	3.089	1.376	3.089	0.036	-0.644	-1.106	-0.001
4	A	14	ASP	-1	-0.840	-0.910	1.817	-106.255	-103.843	8.304	-6.224	-4.492	-0.084
5	A	15	ASP	-1	-0.859	-0.913	4.454	-23.147	-22.937	-0.001	-0.034	-0.174	0.000
6	A	16	LEU	0	-0.018	-0.009	7.205	3.874	3.874	0.000	0.000	0.000	0.000
7	A	17	LEU	0	-0.073	-0.025	5.106	2.854	2.854	0.000	0.000	0.000	0.000
8	A	18	GLY	0	0.054	0.032	8.701	3.296	3.296	0.000	0.000	0.000	0.000
9	A	19	ASP	-1	-0.914	-0.956	10.011	-23.591	-23.591	0.000	0.000	0.000	0.000
10	A	20	LEU	0	-0.055	-0.004	11.059	1.567	1.567	0.000	0.000	0.000	0.000
11	A	21	GLY	0	0.064	0.023	11.147	-2.332	-2.332	0.000	0.000	0.000	0.000
12	A	22	GLY	0	-0.019	-0.022	13.410	0.848	0.848	0.000	0.000	0.000	0.000
13	A	23	THR	0	0.024	-0.006	13.268	-1.606	-1.606	0.000	0.000	0.000	0.000
14	A	24	ALA	0	0.056	0.038	14.583	-0.523	-0.523	0.000	0.000	0.000	0.000
15	A	25	ARG	1	0.822	0.907	5.639	38.552	38.552	0.000	0.000	0.000	0.000
16	A	26	ALA	0	0.020	0.002	9.943	-2.297	-2.297	0.000	0.000	0.000	0.000
17	A	27	GLU	-1	-0.900	-0.970	11.477	-17.701	-17.701	0.000	0.000	0.000	0.000
18	A	28	ARG	1	0.866	0.902	10.764	21.419	21.419	0.000	0.000	0.000	0.000
19	A	29	ALA	0	-0.010	-0.004	7.625	-0.902	-0.902	0.000	0.000	0.000	0.000
20	A	30	LYS	1	0.966	0.991	8.952	20.523	20.523	0.000	0.000	0.000	0.000
21	A	31	LEU	0	-0.039	-0.002	11.656	1.050	1.050	0.000	0.000	0.000	0.000
22	A	32	VAL	0	-0.003	-0.016	8.361	0.882	0.882	0.000	0.000	0.000	0.000
23	A	33	GLU	-1	-0.957	-0.974	8.641	-29.730	-29.730	0.000	0.000	0.000	0.000
24	A	34	TRP	0	0.066	0.025	9.855	1.534	1.534	0.000	0.000	0.000	0.000
25	A	35	LEU	0	-0.018	-0.020	13.312	1.445	1.445	0.000	0.000	0.000	0.000
26	A	36	LEU	0	-0.028	-0.010	8.664	0.371	0.371	0.000	0.000	0.000	0.000
27	A	37	GLU	-1	-0.960	-0.975	12.622	-20.496	-20.496	0.000	0.000	0.000	0.000
28	A	38	GLN	0	-0.140	-0.065	14.683	2.251	2.251	0.000	0.000	0.000	0.000
29	A	39	GLY	0	-0.012	-0.002	16.240	0.958	0.958	0.000	0.000	0.000	0.000
30	A	40	ILE	0	-0.059	-0.014	15.650	0.540	0.540	0.000	0.000	0.000	0.000
31	A	41	THR	0	0.013	-0.023	14.575	-1.750	-1.750	0.000	0.000	0.000	0.000
32	A	42	PRO	0	0.014	-0.022	10.921	-0.129	-0.129	0.000	0.000	0.000	0.000
33	A	43	ASP	-1	-0.821	-0.887	12.834	-20.638	-20.638	0.000	0.000	0.000	0.000
34	A	44	GLU	-1	-0.784	-0.858	16.147	-15.699	-15.699	0.000	0.000	0.000	0.000
35	A	45	ILE	0	-0.021	-0.018	11.793	0.542	0.542	0.000	0.000	0.000	0.000
36	A	46	ARG	1	0.794	0.873	10.670	25.847	25.847	0.000	0.000	0.000	0.000
37	A	47	ALA	0	-0.001	0.007	15.090	0.712	0.712	0.000	0.000	0.000	0.000
38	A	48	THR	0	-0.061	-0.029	18.136	1.325	1.325	0.000	0.000	0.000	0.000
39	A	49	ASN	0	-0.041	-0.003	16.872	-1.549	-1.549	0.000	0.000	0.000	0.000
40	A	50	PRO	0	-0.017	-0.014	17.984	0.717	0.717	0.000	0.000	0.000	0.000
41	A	51	PRO	0	0.079	0.020	14.271	0.774	0.774	0.000	0.000	0.000	0.000
42	A	52	LEU	0	-0.041	-0.025	17.459	0.177	0.177	0.000	0.000	0.000	0.000
43	A	53	LEU	0	0.005	-0.002	19.022	0.281	0.281	0.000	0.000	0.000	0.000
44	A	54	LEU	0	0.009	0.019	16.826	0.667	0.667	0.000	0.000	0.000	0.000
45	A	55	ALA	0	0.024	0.022	19.236	0.441	0.441	0.000	0.000	0.000	0.000
46	A	56	THR	0	0.023	-0.019	20.973	0.377	0.377	0.000	0.000	0.000	0.000
47	A	57	ARG	1	0.809	0.885	21.648	14.635	14.635	0.000	0.000	0.000	0.000
48	A	58	HIS	1	0.903	0.935	21.418	14.817	14.817	0.000	0.000	0.000	0.000
49	A	59	LEU	0	-0.073	-0.013	24.670	0.457	0.457	0.000	0.000	0.000	0.000
50	A	60	VAL	0	-0.069	-0.036	27.165	0.467	0.467	0.000	0.000	0.000	0.000
51	A	61	GLY	0	0.009	0.008	28.425	0.331	0.331	0.000	0.000	0.000	0.000
52	A	62	ASP	-1	-0.796	-0.874	23.694	-13.446	-13.446	0.000	0.000	0.000	0.000
53	A	63	ASP	-1	-0.804	-0.883	25.233	-11.804	-11.804	0.000	0.000	0.000	0.000
54	A	64	GLY	0	-0.034	-0.016	22.264	-0.471	-0.471	0.000	0.000	0.000	0.000
55	A	65	THR	0	-0.116	-0.078	23.087	-0.137	-0.137	0.000	0.000	0.000	0.000
56	A	66	TYR	0	-0.022	-0.020	23.244	0.315	0.315	0.000	0.000	0.000	0.000
57	A	67	VAL	0	0.022	0.011	27.988	-0.025	-0.025	0.000	0.000	0.000	0.000
58	A	68	SER	0	0.010	0.006	31.387	0.059	0.059	0.000	0.000	0.000	0.000
59	A	69	ALA	0	0.008	0.003	34.151	0.110	0.110	0.000	0.000	0.000	0.000
60	A	70	ARG	1	0.855	0.888	37.633	8.280	8.280	0.000	0.000	0.000	0.000
61	A	71	GLU	-1	-0.834	-0.905	32.597	-9.915	-9.915	0.000	0.000	0.000	0.000
62	A	72	ILE	0	-0.043	-0.003	34.862	0.109	0.109	0.000	0.000	0.000	0.000
63	A	73	SER	0	-0.069	-0.047	37.784	0.203	0.203	0.000	0.000	0.000	0.000
64	A	74	GLU	-1	-0.915	-0.965	39.518	-7.415	-7.415	0.000	0.000	0.000	0.000
65	A	75	ASN	0	-0.085	-0.037	36.904	0.016	0.016	0.000	0.000	0.000	0.000
66	A	76	TYR	0	-0.080	-0.056	36.392	-0.038	-0.038	0.000	0.000	0.000	0.000
67	A	77	GLY	0	-0.012	0.018	41.681	0.176	0.176	0.000	0.000	0.000	0.000
68	A	78	VAL	0	-0.098	-0.042	42.737	0.190	0.190	0.000	0.000	0.000	0.000
69	A	79	ASP	-1	-0.832	-0.937	44.936	-6.880	-6.880	0.000	0.000	0.000	0.000
70	A	80	LEU	0	0.017	0.012	40.921	-0.114	-0.114	0.000	0.000	0.000	0.000
71	A	81	GLU	-1	-0.849	-0.928	43.781	-7.413	-7.413	0.000	0.000	0.000	0.000
72	A	82	LEU	0	-0.074	-0.040	46.209	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	83	LEU	0	0.007	0.013	39.451	-0.050	-0.050	0.000	0.000	0.000	0.000
74	A	84	GLN	0	0.041	0.005	40.471	-0.306	-0.306	0.000	0.000	0.000	0.000
75	A	85	ARG	1	0.763	0.854	42.420	6.481	6.481	0.000	0.000	0.000	0.000
76	A	86	VAL	0	-0.021	-0.001	41.910	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	87	GLN	0	0.031	0.004	36.530	0.065	0.065	0.000	0.000	0.000	0.000
78	A	88	ARG	1	0.816	0.882	39.438	7.548	7.548	0.000	0.000	0.000	0.000
79	A	89	ALA	0	-0.055	-0.017	41.480	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	90	VAL	0	-0.011	-0.016	37.297	0.021	0.021	0.000	0.000	0.000	0.000
81	A	91	GLY	0	-0.006	0.004	38.650	-0.105	-0.105	0.000	0.000	0.000	0.000
82	A	92	LEU	0	-0.033	-0.016	33.370	-0.141	-0.141	0.000	0.000	0.000	0.000
83	A	93	ALA	0	0.018	0.028	33.021	-0.339	-0.339	0.000	0.000	0.000	0.000
84	A	94	ARG	1	0.933	0.952	30.774	10.256	10.256	0.000	0.000	0.000	0.000
85	A	95	VAL	0	-0.042	-0.033	31.512	-0.093	-0.093	0.000	0.000	0.000	0.000
86	A	96	ASP	-1	-0.835	-0.893	34.593	-8.013	-8.013	0.000	0.000	0.000	0.000
87	A	97	ASP	-1	-0.882	-0.921	35.648	-8.766	-8.766	0.000	0.000	0.000	0.000
88	A	98	PRO	0	0.026	0.010	36.621	-0.203	-0.203	0.000	0.000	0.000	0.000
89	A	99	ASP	-1	-0.815	-0.886	35.622	-8.579	-8.579	0.000	0.000	0.000	0.000
90	A	100	ALA	0	-0.017	-0.007	32.420	-0.342	-0.342	0.000	0.000	0.000	0.000
91	A	101	VAL	0	-0.025	-0.014	28.255	0.088	0.088	0.000	0.000	0.000	0.000
92	A	102	VAL	0	-0.049	-0.027	28.497	-0.481	-0.481	0.000	0.000	0.000	0.000
93	A	103	HIS	0	0.004	0.012	29.598	-0.153	-0.153	0.000	0.000	0.000	0.000
94	A	104	MET	0	0.027	0.020	25.511	-0.092	-0.092	0.000	0.000	0.000	0.000
95	A	105	ARG	1	0.887	0.935	29.445	10.521	10.521	0.000	0.000	0.000	0.000
96	A	106	ALA	0	-0.021	-0.008	31.015	0.382	0.382	0.000	0.000	0.000	0.000
97	A	107	ASP	-1	-0.863	-0.942	31.909	-9.834	-9.834	0.000	0.000	0.000	0.000
98	A	108	GLY	0	0.012	-0.013	34.000	0.333	0.333	0.000	0.000	0.000	0.000
99	A	109	GLU	-1	-0.847	-0.914	35.588	-8.475	-8.475	0.000	0.000	0.000	0.000
100	A	110	ALA	0	-0.072	-0.045	36.971	0.311	0.311	0.000	0.000	0.000	0.000
101	A	111	ALA	0	-0.002	-0.004	38.451	0.267	0.267	0.000	0.000	0.000	0.000
102	A	112	ALA	0	0.043	0.017	39.990	0.254	0.254	0.000	0.000	0.000	0.000
103	A	113	ARG	1	0.875	0.942	39.678	8.144	8.144	0.000	0.000	0.000	0.000
104	A	114	ALA	0	0.008	0.007	43.996	0.210	0.210	0.000	0.000	0.000	0.000
105	A	115	GLN	0	0.050	0.025	46.146	0.104	0.104	0.000	0.000	0.000	0.000
106	A	116	ARG	1	0.900	0.940	47.903	6.427	6.427	0.000	0.000	0.000	0.000
107	A	117	PHE	0	-0.009	-0.012	46.922	0.154	0.154	0.000	0.000	0.000	0.000
108	A	118	VAL	0	0.004	0.004	50.836	0.136	0.136	0.000	0.000	0.000	0.000
109	A	119	GLU	-1	-0.855	-0.907	50.595	-6.301	-6.301	0.000	0.000	0.000	0.000
110	A	120	LEU	0	-0.079	-0.031	53.269	0.119	0.119	0.000	0.000	0.000	0.000
111	A	121	GLY	0	-0.001	0.008	56.128	0.102	0.102	0.000	0.000	0.000	0.000
112	A	122	LEU	0	-0.038	-0.009	53.590	0.073	0.073	0.000	0.000	0.000	0.000
113	A	123	ASN	0	0.043	0.004	55.179	-0.151	-0.151	0.000	0.000	0.000	0.000
114	A	124	PRO	0	0.083	0.032	52.084	-0.072	-0.072	0.000	0.000	0.000	0.000
115	A	125	ASP	-1	-0.819	-0.890	51.386	-6.203	-6.203	0.000	0.000	0.000	0.000
116	A	126	GLN	0	-0.033	-0.018	52.081	-0.105	-0.105	0.000	0.000	0.000	0.000
117	A	127	VAL	0	0.014	0.015	48.532	-0.082	-0.082	0.000	0.000	0.000	0.000
118	A	128	VAL	0	-0.004	-0.001	46.782	-0.139	-0.139	0.000	0.000	0.000	0.000
119	A	129	LEU	0	-0.015	-0.012	47.383	-0.141	-0.141	0.000	0.000	0.000	0.000
120	A	130	VAL	0	-0.010	-0.003	48.490	-0.078	-0.078	0.000	0.000	0.000	0.000
121	A	131	VAL	0	0.003	0.005	43.017	-0.102	-0.102	0.000	0.000	0.000	0.000
122	A	132	ARG	1	0.866	0.926	44.123	6.835	6.835	0.000	0.000	0.000	0.000
123	A	133	VAL	0	-0.021	-0.007	44.569	-0.117	-0.117	0.000	0.000	0.000	0.000
124	A	134	LEU	0	-0.022	-0.007	44.139	-0.059	-0.059	0.000	0.000	0.000	0.000
125	A	135	ALA	0	0.037	0.026	40.273	-0.137	-0.137	0.000	0.000	0.000	0.000
126	A	136	GLU	-1	-0.819	-0.899	40.805	-7.331	-7.331	0.000	0.000	0.000	0.000
127	A	137	GLY	0	-0.028	-0.009	42.573	-0.060	-0.060	0.000	0.000	0.000	0.000
128	A	138	LEU	0	0.006	-0.012	39.712	-0.080	-0.080	0.000	0.000	0.000	0.000
129	A	139	SER	0	-0.048	-0.025	37.720	-0.211	-0.211	0.000	0.000	0.000	0.000
130	A	140	HIS	1	0.895	0.940	37.768	7.626	7.626	0.000	0.000	0.000	0.000
131	A	141	ALA	0	0.027	0.028	39.610	-0.041	-0.041	0.000	0.000	0.000	0.000
132	A	142	ALA	0	0.046	0.011	34.674	-0.123	-0.123	0.000	0.000	0.000	0.000
133	A	143	GLU	-1	-0.981	-0.976	34.707	-8.902	-8.902	0.000	0.000	0.000	0.000
134	A	144	ALA	0	0.092	0.046	35.385	-0.188	-0.188	0.000	0.000	0.000	0.000
135	A	145	MET	0	-0.034	-0.009	35.278	-0.108	-0.108	0.000	0.000	0.000	0.000
136	A	146	ARG	1	0.968	0.989	26.568	11.070	11.070	0.000	0.000	0.000	0.000
137	A	147	TYR	0	-0.018	-0.006	32.097	-0.345	-0.345	0.000	0.000	0.000	0.000
138	A	148	THR	0	0.009	-0.015	33.860	-0.070	-0.070	0.000	0.000	0.000	0.000
139	A	149	ALA	0	-0.004	0.001	30.609	-0.078	-0.078	0.000	0.000	0.000	0.000
140	A	150	LEU	0	-0.048	-0.031	27.370	-0.363	-0.363	0.000	0.000	0.000	0.000
141	A	151	GLU	-1	-0.931	-0.959	30.441	-8.838	-8.838	0.000	0.000	0.000	0.000
142	A	152	ALA	0	-0.037	-0.018	32.480	0.031	0.031	0.000	0.000	0.000	0.000
143	A	153	ILE	0	-0.061	-0.018	25.939	-0.159	-0.159	0.000	0.000	0.000	0.000
144	A	154	MET	0	-0.006	0.005	24.610	-0.484	-0.484	0.000	0.000	0.000	0.000
145	A	155	ARG	1	0.873	0.938	27.422	10.686	10.686	0.000	0.000	0.000	0.000
146	A	156	PRO	0	0.019	-0.012	27.397	-0.419	-0.419	0.000	0.000	0.000	0.000
147	A	157	GLY	0	-0.002	0.003	25.403	0.066	0.066	0.000	0.000	0.000	0.000
148	A	158	ALA	0	-0.045	-0.003	23.950	-0.403	-0.403	0.000	0.000	0.000	0.000
149	A	159	THR	0	-0.028	-0.030	18.230	-0.516	-0.516	0.000	0.000	0.000	0.000
150	A	160	GLU	-1	-0.779	-0.870	15.292	-19.620	-19.620	0.000	0.000	0.000	0.000
151	A	161	LEU	0	0.025	0.008	14.802	0.481	0.481	0.000	0.000	0.000	0.000
152	A	162	ASP	-1	-0.820	-0.887	17.780	-14.368	-14.368	0.000	0.000	0.000	0.000
153	A	163	ILE	0	0.009	0.005	21.481	0.612	0.612	0.000	0.000	0.000	0.000
154	A	164	ALA	0	0.014	0.017	18.817	0.538	0.538	0.000	0.000	0.000	0.000
155	A	165	LYS	1	0.860	0.922	19.404	15.515	15.515	0.000	0.000	0.000	0.000
156	A	166	GLY	0	0.011	0.005	22.024	0.528	0.528	0.000	0.000	0.000	0.000
157	A	167	SER	0	-0.009	0.000	23.978	0.500	0.500	0.000	0.000	0.000	0.000
158	A	168	GLN	0	0.063	0.027	22.537	0.455	0.455	0.000	0.000	0.000	0.000
159	A	169	ALA	0	-0.015	-0.004	24.832	0.425	0.425	0.000	0.000	0.000	0.000
160	A	170	LEU	0	-0.013	0.002	27.438	0.442	0.442	0.000	0.000	0.000	0.000
161	A	171	VAL	0	0.008	-0.013	28.117	0.377	0.377	0.000	0.000	0.000	0.000
162	A	172	SER	0	-0.018	-0.016	28.213	0.407	0.407	0.000	0.000	0.000	0.000
163	A	173	GLN	0	-0.010	-0.003	30.119	0.531	0.531	0.000	0.000	0.000	0.000
164	A	174	ILE	0	-0.009	-0.003	32.859	0.316	0.316	0.000	0.000	0.000	0.000
165	A	175	VAL	0	0.028	0.013	30.827	0.317	0.317	0.000	0.000	0.000	0.000
166	A	176	PRO	0	-0.025	-0.013	34.093	0.228	0.228	0.000	0.000	0.000	0.000
167	A	177	LEU	0	-0.020	-0.009	36.940	0.303	0.303	0.000	0.000	0.000	0.000
168	A	178	LEU	0	-0.010	-0.005	34.672	0.232	0.232	0.000	0.000	0.000	0.000
169	A	179	GLY	0	0.035	0.022	38.759	0.156	0.156	0.000	0.000	0.000	0.000
170	A	180	PRO	0	0.015	-0.008	40.288	0.176	0.176	0.000	0.000	0.000	0.000
171	A	181	MET	0	-0.003	0.028	40.590	0.227	0.227	0.000	0.000	0.000	0.000
172	A	182	ILE	0	0.037	0.001	40.970	0.181	0.181	0.000	0.000	0.000	0.000
173	A	183	GLN	0	-0.011	0.006	43.720	0.075	0.075	0.000	0.000	0.000	0.000
174	A	184	ASP	-1	-0.893	-0.953	46.074	-6.431	-6.431	0.000	0.000	0.000	0.000
175	A	185	MET	0	-0.080	-0.046	46.036	0.121	0.121	0.000	0.000	0.000	0.000
176	A	186	LEU	0	0.019	0.018	47.153	0.137	0.137	0.000	0.000	0.000	0.000
177	A	187	PHE	0	0.016	-0.014	49.128	0.170	0.170	0.000	0.000	0.000	0.000
178	A	188	MET	0	-0.076	-0.030	50.893	0.207	0.207	0.000	0.000	0.000	0.000
179	A	189	GLN	0	0.009	0.003	50.896	0.223	0.223	0.000	0.000	0.000	0.000
180	A	190	LEU	0	-0.018	-0.021	51.829	0.119	0.119	0.000	0.000	0.000	0.000
181	A	191	ARG	1	0.932	0.970	52.827	6.086	6.086	0.000	0.000	0.000	0.000
182	A	192	HIS	1	0.812	0.899	56.390	5.629	5.629	0.000	0.000	0.000	0.000
183	A	193	MET	0	-0.003	0.019	56.229	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	194	MET	0	-0.106	-0.055	58.232	0.066	0.066	0.000	0.000	0.000	0.000
185	A	195	GLU	-2	-1.815	-1.877	61.916	-10.304	-10.304	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:11:ALA)