FMO DATABASE

FMODB ID: N6R6Q

Calculation Name: 2EVS-A-Xray549

Preferred Name:

Target Type:

Ligand Name: alpha-d-glucopyranose | decane | hexane

Ligand 3-letter code: GLC | D10 | HEX

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2EVS

Chain ID: A

ChEMBL ID:

UniProt ID: Q9NZD2

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	205
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2440126.378302
FMO2-HF: Nuclear repulsion	2358173.786738
FMO2-HF: Total energy	-81952.591564
FMO2-MP2: Total energy	-82191.80205

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:5:ALA)

Summations of interaction energy for fragment #1(A:5: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.
-2.694	0.76099999999999	1.565	-1.808	-3.211	-0.013

Interaction energy analysis for fragmet #1(A:5:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.771 / q_NPA : 0.848

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	7	HIS	0	0.045	0.031	2.473	3.462	6.176	0.562	-1.363	-1.913	-0.010
4	A	8	LEU	0	-0.058	-0.023	2.542	7.349	8.111	1.004	-0.440	-1.326	-0.003
5	A	9	LEU	0	0.011	0.011	5.384	0.480	0.459	-0.001	-0.005	0.028	0.000
6	A	10	LYS	1	0.901	0.954	8.655	22.479	22.479	0.000	0.000	0.000	0.000
7	A	11	PRO	0	0.023	0.020	10.686	0.840	0.840	0.000	0.000	0.000	0.000
8	A	12	LEU	0	-0.004	-0.008	13.108	0.288	0.288	0.000	0.000	0.000	0.000
9	A	13	PRO	0	-0.004	0.016	16.686	0.099	0.099	0.000	0.000	0.000	0.000
10	A	14	ALA	0	0.026	-0.005	19.023	0.401	0.401	0.000	0.000	0.000	0.000
11	A	15	ASP	-1	-0.852	-0.927	22.323	-13.617	-13.617	0.000	0.000	0.000	0.000
12	A	16	LYS	1	0.798	0.887	20.978	13.085	13.085	0.000	0.000	0.000	0.000
13	A	17	GLN	0	-0.038	-0.023	21.550	-0.199	-0.199	0.000	0.000	0.000	0.000
14	A	18	ILE	0	-0.012	-0.002	16.521	-0.696	-0.696	0.000	0.000	0.000	0.000
15	A	19	GLU	-1	-0.841	-0.924	15.934	-18.626	-18.626	0.000	0.000	0.000	0.000
16	A	20	THR	0	-0.011	-0.025	16.438	-1.308	-1.308	0.000	0.000	0.000	0.000
17	A	21	GLY	0	0.016	0.017	16.287	-0.595	-0.595	0.000	0.000	0.000	0.000
18	A	22	PRO	0	0.018	-0.014	11.900	-0.954	-0.954	0.000	0.000	0.000	0.000
19	A	23	PHE	0	0.022	0.019	11.764	-2.102	-2.102	0.000	0.000	0.000	0.000
20	A	24	LEU	0	-0.010	-0.011	13.083	-1.007	-1.007	0.000	0.000	0.000	0.000
21	A	25	GLU	-1	-0.941	-0.956	9.147	-30.604	-30.604	0.000	0.000	0.000	0.000
22	A	26	ALA	0	0.039	0.038	8.379	-1.416	-1.416	0.000	0.000	0.000	0.000
23	A	27	VAL	0	0.001	-0.025	9.291	-0.786	-0.786	0.000	0.000	0.000	0.000
24	A	28	SER	0	-0.077	-0.037	11.463	1.058	1.058	0.000	0.000	0.000	0.000
25	A	29	HIS	0	-0.005	-0.012	6.936	-0.919	-0.919	0.000	0.000	0.000	0.000
26	A	30	LEU	0	-0.025	-0.005	8.656	-0.358	-0.358	0.000	0.000	0.000	0.000
27	A	31	PRO	0	-0.012	-0.008	10.947	0.980	0.980	0.000	0.000	0.000	0.000
28	A	32	PRO	0	0.029	0.005	10.803	1.406	1.406	0.000	0.000	0.000	0.000
29	A	33	PHE	0	0.006	0.002	5.803	1.211	1.211	0.000	0.000	0.000	0.000
30	A	34	PHE	0	0.002	-0.006	11.850	1.215	1.215	0.000	0.000	0.000	0.000
31	A	35	ASP	-1	-0.803	-0.872	15.137	-16.459	-16.459	0.000	0.000	0.000	0.000
32	A	36	CYS	0	-0.089	-0.026	12.462	-0.216	-0.216	0.000	0.000	0.000	0.000
33	A	37	LEU	0	-0.004	-0.001	15.032	0.520	0.520	0.000	0.000	0.000	0.000
34	A	38	GLY	0	0.003	0.016	18.135	0.889	0.889	0.000	0.000	0.000	0.000
35	A	39	SER	0	-0.005	-0.007	20.158	0.363	0.363	0.000	0.000	0.000	0.000
36	A	40	PRO	0	0.073	0.025	22.315	-0.353	-0.353	0.000	0.000	0.000	0.000
37	A	41	VAL	0	-0.018	-0.001	23.862	0.067	0.067	0.000	0.000	0.000	0.000
38	A	42	PHE	0	0.017	0.001	20.261	0.097	0.097	0.000	0.000	0.000	0.000
39	A	43	THR	0	-0.028	-0.028	21.237	-0.388	-0.388	0.000	0.000	0.000	0.000
40	A	44	PRO	0	-0.012	-0.001	22.609	-0.248	-0.248	0.000	0.000	0.000	0.000
41	A	45	ILE	0	0.009	0.009	19.654	-0.043	-0.043	0.000	0.000	0.000	0.000
42	A	46	LYS	1	0.827	0.912	16.426	16.864	16.864	0.000	0.000	0.000	0.000
43	A	47	ALA	0	0.005	0.013	19.203	-0.564	-0.564	0.000	0.000	0.000	0.000
44	A	48	ASP	-1	-0.891	-0.944	21.996	-12.865	-12.865	0.000	0.000	0.000	0.000
45	A	49	ILE	0	0.005	0.009	16.205	-0.087	-0.087	0.000	0.000	0.000	0.000
46	A	50	SER	0	0.006	-0.020	18.105	-0.699	-0.699	0.000	0.000	0.000	0.000
47	A	51	GLY	0	0.000	0.016	19.055	-0.050	-0.050	0.000	0.000	0.000	0.000
48	A	52	ASN	0	-0.021	-0.015	21.686	0.712	0.712	0.000	0.000	0.000	0.000
49	A	53	ILE	0	0.029	0.009	15.195	0.156	0.156	0.000	0.000	0.000	0.000
50	A	54	THR	0	-0.021	-0.025	19.259	-0.060	-0.060	0.000	0.000	0.000	0.000
51	A	55	LYS	1	0.881	0.940	21.184	12.233	12.233	0.000	0.000	0.000	0.000
52	A	56	ILE	0	-0.002	0.002	20.535	0.309	0.309	0.000	0.000	0.000	0.000
53	A	57	LYS	1	0.853	0.907	16.931	18.084	18.084	0.000	0.000	0.000	0.000
54	A	58	ALA	0	-0.006	-0.001	21.070	0.155	0.155	0.000	0.000	0.000	0.000
55	A	59	VAL	0	0.004	0.022	24.454	0.448	0.448	0.000	0.000	0.000	0.000
56	A	60	TYR	0	0.016	0.005	18.307	0.168	0.168	0.000	0.000	0.000	0.000
57	A	61	ASP	-1	-0.809	-0.908	20.025	-16.217	-16.217	0.000	0.000	0.000	0.000
58	A	62	THR	0	-0.080	-0.040	22.796	0.447	0.447	0.000	0.000	0.000	0.000
59	A	63	ASN	0	-0.013	-0.016	25.500	0.203	0.203	0.000	0.000	0.000	0.000
60	A	64	PRO	0	0.034	0.018	21.130	0.028	0.028	0.000	0.000	0.000	0.000
61	A	65	ALA	0	-0.018	-0.001	23.016	-0.335	-0.335	0.000	0.000	0.000	0.000
62	A	66	LYS	1	0.900	0.959	25.480	10.171	10.171	0.000	0.000	0.000	0.000
63	A	67	PHE	0	0.021	0.007	24.356	0.203	0.203	0.000	0.000	0.000	0.000
64	A	68	ARG	1	0.976	1.011	20.371	14.027	14.027	0.000	0.000	0.000	0.000
65	A	69	THR	0	-0.017	-0.005	20.504	-0.906	-0.906	0.000	0.000	0.000	0.000
66	A	70	LEU	0	0.025	0.000	18.742	0.543	0.543	0.000	0.000	0.000	0.000
67	A	71	GLN	0	0.000	-0.035	22.707	0.283	0.283	0.000	0.000	0.000	0.000
68	A	72	ASN	0	-0.043	-0.028	25.199	0.041	0.041	0.000	0.000	0.000	0.000
69	A	73	ILE	0	-0.001	0.000	22.925	0.364	0.364	0.000	0.000	0.000	0.000
70	A	74	LEU	0	-0.014	-0.003	25.998	0.484	0.484	0.000	0.000	0.000	0.000
71	A	75	GLU	-1	-0.845	-0.902	28.992	-10.644	-10.644	0.000	0.000	0.000	0.000
72	A	76	VAL	0	0.011	-0.001	30.079	0.392	0.392	0.000	0.000	0.000	0.000
73	A	77	GLU	-1	-0.731	-0.849	29.135	-10.998	-10.998	0.000	0.000	0.000	0.000
74	A	78	LYS	1	0.882	0.961	32.358	9.403	9.403	0.000	0.000	0.000	0.000
75	A	79	GLU	-1	-0.935	-0.975	34.618	-8.983	-8.983	0.000	0.000	0.000	0.000
76	A	80	MET	0	-0.089	-0.035	33.283	0.127	0.127	0.000	0.000	0.000	0.000
77	A	81	TYR	0	0.033	0.007	33.249	0.102	0.102	0.000	0.000	0.000	0.000
78	A	82	GLY	0	0.024	0.013	37.380	-0.016	-0.016	0.000	0.000	0.000	0.000
79	A	83	ALA	0	-0.047	-0.018	38.827	0.075	0.075	0.000	0.000	0.000	0.000
80	A	84	GLU	-1	-0.952	-0.971	37.331	-8.468	-8.468	0.000	0.000	0.000	0.000
81	A	85	TRP	0	-0.034	-0.001	31.190	-0.041	-0.041	0.000	0.000	0.000	0.000
82	A	86	PRO	0	0.024	0.010	31.627	0.228	0.228	0.000	0.000	0.000	0.000
83	A	87	LYS	1	0.883	0.938	31.823	8.453	8.453	0.000	0.000	0.000	0.000
84	A	88	VAL	0	0.046	0.015	32.461	0.124	0.124	0.000	0.000	0.000	0.000
85	A	89	GLY	0	0.027	0.021	30.132	-0.289	-0.289	0.000	0.000	0.000	0.000
86	A	90	ALA	0	-0.015	-0.023	24.903	-0.239	-0.239	0.000	0.000	0.000	0.000
87	A	91	THR	0	0.009	-0.017	25.649	-0.478	-0.478	0.000	0.000	0.000	0.000
88	A	92	LEU	0	-0.013	0.011	27.392	-0.154	-0.154	0.000	0.000	0.000	0.000
89	A	93	ALA	0	-0.037	-0.018	24.374	-0.149	-0.149	0.000	0.000	0.000	0.000
90	A	94	LEU	0	0.021	0.002	20.646	-0.524	-0.524	0.000	0.000	0.000	0.000
91	A	95	MET	0	0.002	0.029	23.151	-0.118	-0.118	0.000	0.000	0.000	0.000
92	A	96	TRP	0	0.004	0.002	24.805	-0.013	-0.013	0.000	0.000	0.000	0.000
93	A	97	LEU	0	0.009	0.014	17.440	-0.229	-0.229	0.000	0.000	0.000	0.000
94	A	98	LYS	1	0.812	0.899	19.693	11.530	11.530	0.000	0.000	0.000	0.000
95	A	99	ARG	1	0.812	0.909	20.623	10.996	10.996	0.000	0.000	0.000	0.000
96	A	100	GLY	0	0.034	0.010	19.906	-0.088	-0.088	0.000	0.000	0.000	0.000
97	A	101	LEU	0	0.010	-0.007	14.284	-0.484	-0.484	0.000	0.000	0.000	0.000
98	A	102	ARG	1	0.837	0.886	16.291	13.954	13.954	0.000	0.000	0.000	0.000
99	A	103	PHE	0	-0.018	-0.009	18.618	0.043	0.043	0.000	0.000	0.000	0.000
100	A	104	ILE	0	-0.002	0.002	12.668	0.029	0.029	0.000	0.000	0.000	0.000
101	A	105	GLN	0	0.034	0.029	14.444	-0.284	-0.284	0.000	0.000	0.000	0.000
102	A	106	VAL	0	0.021	-0.009	15.479	-0.037	-0.037	0.000	0.000	0.000	0.000
103	A	107	PHE	0	-0.009	-0.001	15.700	0.415	0.415	0.000	0.000	0.000	0.000
104	A	108	LEU	0	0.012	0.000	10.803	0.186	0.186	0.000	0.000	0.000	0.000
105	A	109	GLN	0	0.012	0.015	14.754	-0.505	-0.505	0.000	0.000	0.000	0.000
106	A	110	SER	0	-0.017	-0.028	16.427	0.406	0.406	0.000	0.000	0.000	0.000
107	A	111	ILE	0	-0.035	-0.027	16.214	0.518	0.518	0.000	0.000	0.000	0.000
108	A	112	CYS	0	-0.045	-0.020	14.059	-0.146	-0.146	0.000	0.000	0.000	0.000
109	A	113	ASP	-1	-0.845	-0.899	16.809	-14.406	-14.406	0.000	0.000	0.000	0.000
110	A	114	GLY	0	-0.004	0.014	20.085	0.585	0.585	0.000	0.000	0.000	0.000
111	A	115	GLU	-1	-0.832	-0.850	21.851	-11.567	-11.567	0.000	0.000	0.000	0.000
112	A	116	ARG	1	0.788	0.840	23.543	10.098	10.098	0.000	0.000	0.000	0.000
113	A	117	ASP	-1	-0.813	-0.896	26.117	-9.130	-9.130	0.000	0.000	0.000	0.000
114	A	118	GLU	-1	-0.781	-0.868	29.403	-10.085	-10.085	0.000	0.000	0.000	0.000
115	A	119	ASN	0	-0.045	-0.019	31.518	0.315	0.315	0.000	0.000	0.000	0.000
116	A	120	HIS	0	-0.094	-0.049	29.346	0.136	0.136	0.000	0.000	0.000	0.000
117	A	121	PRO	0	0.058	0.042	27.458	-0.454	-0.454	0.000	0.000	0.000	0.000
118	A	122	ASN	0	0.028	-0.005	23.137	-0.831	-0.831	0.000	0.000	0.000	0.000
119	A	123	LEU	0	-0.021	0.004	23.653	-0.403	-0.403	0.000	0.000	0.000	0.000
120	A	124	ILE	0	0.052	0.024	18.348	-0.063	-0.063	0.000	0.000	0.000	0.000
121	A	125	ARG	1	0.894	0.944	22.233	10.072	10.072	0.000	0.000	0.000	0.000
122	A	126	VAL	0	0.037	0.024	25.020	0.050	0.050	0.000	0.000	0.000	0.000
123	A	127	ASN	0	-0.008	-0.008	20.427	0.191	0.191	0.000	0.000	0.000	0.000
124	A	128	ALA	0	0.030	0.009	21.261	-0.237	-0.237	0.000	0.000	0.000	0.000
125	A	129	THR	0	-0.031	-0.034	22.154	0.131	0.131	0.000	0.000	0.000	0.000
126	A	130	LYS	1	0.869	0.912	22.821	12.060	12.060	0.000	0.000	0.000	0.000
127	A	131	ALA	0	0.013	0.014	20.495	0.109	0.109	0.000	0.000	0.000	0.000
128	A	132	TYR	0	-0.011	-0.044	22.509	0.188	0.188	0.000	0.000	0.000	0.000
129	A	133	GLU	-1	-0.898	-0.957	24.661	-9.647	-9.647	0.000	0.000	0.000	0.000
130	A	134	MET	0	-0.054	-0.003	23.369	0.102	0.102	0.000	0.000	0.000	0.000
131	A	135	ALA	0	0.000	0.010	22.471	0.092	0.092	0.000	0.000	0.000	0.000
132	A	136	LEU	0	-0.044	-0.027	22.410	0.094	0.094	0.000	0.000	0.000	0.000
133	A	137	LYS	1	0.858	0.945	26.352	9.856	9.856	0.000	0.000	0.000	0.000
134	A	138	LYS	1	0.950	0.981	29.534	10.373	10.373	0.000	0.000	0.000	0.000
135	A	139	TYR	0	-0.069	-0.042	27.872	0.309	0.309	0.000	0.000	0.000	0.000
136	A	140	HIS	0	0.086	0.063	26.375	0.070	0.070	0.000	0.000	0.000	0.000
137	A	141	GLY	0	0.023	0.014	31.769	0.272	0.272	0.000	0.000	0.000	0.000
138	A	142	TRP	0	0.015	-0.011	34.141	-0.260	-0.260	0.000	0.000	0.000	0.000
139	A	143	ILE	0	0.018	0.013	34.971	-0.080	-0.080	0.000	0.000	0.000	0.000
140	A	144	VAL	0	0.048	0.029	29.452	-0.136	-0.136	0.000	0.000	0.000	0.000
141	A	145	GLN	0	-0.029	-0.020	30.440	-0.220	-0.220	0.000	0.000	0.000	0.000
142	A	146	LYS	1	0.927	0.963	31.269	8.158	8.158	0.000	0.000	0.000	0.000
143	A	147	ILE	0	-0.007	0.004	28.403	-0.018	-0.018	0.000	0.000	0.000	0.000
144	A	148	PHE	0	0.050	0.009	23.650	-0.282	-0.282	0.000	0.000	0.000	0.000
145	A	149	GLN	0	0.006	-0.005	27.077	-0.028	-0.028	0.000	0.000	0.000	0.000
146	A	150	ALA	0	-0.008	0.005	29.313	0.005	0.005	0.000	0.000	0.000	0.000
147	A	151	ALA	0	0.010	0.011	24.876	-0.047	-0.047	0.000	0.000	0.000	0.000
148	A	152	LEU	0	0.008	-0.001	23.393	-0.264	-0.264	0.000	0.000	0.000	0.000
149	A	153	TYR	0	-0.004	-0.001	25.638	-0.099	-0.099	0.000	0.000	0.000	0.000
150	A	154	ALA	0	-0.019	-0.006	25.817	0.210	0.210	0.000	0.000	0.000	0.000
151	A	155	ALA	0	-0.039	-0.008	22.600	-0.382	-0.382	0.000	0.000	0.000	0.000
152	A	156	PRO	0	0.019	0.020	19.748	0.450	0.450	0.000	0.000	0.000	0.000
153	A	157	TYR	0	0.000	-0.013	22.462	0.193	0.193	0.000	0.000	0.000	0.000
154	A	158	LYS	1	0.918	0.963	19.149	12.051	12.051	0.000	0.000	0.000	0.000
155	A	159	SER	0	0.090	0.047	18.009	-0.611	-0.611	0.000	0.000	0.000	0.000
156	A	160	ASP	-1	-0.929	-0.966	18.446	-13.798	-13.798	0.000	0.000	0.000	0.000
157	A	161	PHE	0	0.009	-0.003	13.679	-0.867	-0.867	0.000	0.000	0.000	0.000
158	A	162	LEU	0	0.037	0.013	13.494	-1.343	-1.343	0.000	0.000	0.000	0.000
159	A	163	LYS	1	0.946	0.996	12.998	13.165	13.165	0.000	0.000	0.000	0.000
160	A	164	ALA	0	-0.004	0.003	13.944	-0.823	-0.823	0.000	0.000	0.000	0.000
161	A	165	LEU	0	-0.025	-0.028	9.557	-1.434	-1.434	0.000	0.000	0.000	0.000
162	A	166	SER	0	-0.001	-0.020	9.212	-2.262	-2.262	0.000	0.000	0.000	0.000
163	A	167	LYS	1	0.871	0.947	9.484	26.584	26.584	0.000	0.000	0.000	0.000
164	A	168	GLY	0	-0.014	-0.017	10.648	-1.874	-1.874	0.000	0.000	0.000	0.000
165	A	169	GLN	0	-0.043	-0.009	5.362	-0.863	-0.863	0.000	0.000	0.000	0.000
166	A	170	ASN	0	-0.036	-0.021	10.699	0.572	0.572	0.000	0.000	0.000	0.000
167	A	171	VAL	0	0.003	0.007	8.840	-0.954	-0.954	0.000	0.000	0.000	0.000
168	A	172	THR	0	-0.039	-0.040	12.214	1.140	1.140	0.000	0.000	0.000	0.000
169	A	173	GLU	-1	-0.906	-0.973	13.532	-16.107	-16.107	0.000	0.000	0.000	0.000
170	A	174	GLU	-1	-0.868	-0.948	14.187	-16.805	-16.805	0.000	0.000	0.000	0.000
171	A	175	GLU	-1	-0.781	-0.859	11.155	-21.396	-21.396	0.000	0.000	0.000	0.000
172	A	176	CYS	0	-0.104	-0.048	9.701	-3.254	-3.254	0.000	0.000	0.000	0.000
173	A	177	LEU	0	0.035	0.006	9.899	-1.666	-1.666	0.000	0.000	0.000	0.000
174	A	178	GLU	-1	-0.924	-0.956	10.529	-24.226	-24.226	0.000	0.000	0.000	0.000
175	A	179	LYS	1	0.891	0.946	5.865	28.891	28.891	0.000	0.000	0.000	0.000
176	A	180	ILE	0	-0.020	-0.003	7.012	-2.341	-2.341	0.000	0.000	0.000	0.000
177	A	181	ARG	1	0.824	0.876	9.274	16.915	16.915	0.000	0.000	0.000	0.000
178	A	182	LEU	0	-0.002	0.002	5.644	0.270	0.270	0.000	0.000	0.000	0.000
179	A	183	PHE	0	-0.041	-0.026	6.091	-0.143	-0.143	0.000	0.000	0.000	0.000
180	A	184	LEU	0	-0.007	-0.007	7.750	1.220	1.220	0.000	0.000	0.000	0.000
181	A	185	VAL	0	0.006	0.032	11.037	1.696	1.696	0.000	0.000	0.000	0.000
182	A	186	ASN	0	0.010	-0.014	9.068	3.335	3.335	0.000	0.000	0.000	0.000
183	A	187	TYR	0	-0.022	0.009	10.415	1.256	1.256	0.000	0.000	0.000	0.000
184	A	188	THR	0	0.001	-0.016	12.338	1.472	1.472	0.000	0.000	0.000	0.000
185	A	189	ALA	0	0.037	0.027	15.332	0.988	0.988	0.000	0.000	0.000	0.000
186	A	190	THR	0	-0.021	-0.030	13.846	0.809	0.809	0.000	0.000	0.000	0.000
187	A	191	ILE	0	-0.026	-0.013	15.108	1.050	1.050	0.000	0.000	0.000	0.000
188	A	192	ASP	-1	-0.829	-0.899	18.203	-13.803	-13.803	0.000	0.000	0.000	0.000
189	A	193	VAL	0	0.019	0.009	19.824	0.789	0.789	0.000	0.000	0.000	0.000
190	A	194	ILE	0	0.001	0.012	18.233	0.604	0.604	0.000	0.000	0.000	0.000
191	A	195	TYR	0	-0.037	-0.045	21.269	0.944	0.944	0.000	0.000	0.000	0.000
192	A	196	GLU	-1	-0.856	-0.896	24.383	-11.899	-11.899	0.000	0.000	0.000	0.000
193	A	197	MET	0	-0.005	0.012	23.682	0.453	0.453	0.000	0.000	0.000	0.000
194	A	198	TYR	0	-0.014	-0.058	24.594	0.305	0.305	0.000	0.000	0.000	0.000
195	A	199	THR	0	-0.056	-0.023	27.982	0.531	0.531	0.000	0.000	0.000	0.000
196	A	200	GLN	0	-0.001	-0.005	29.530	0.570	0.570	0.000	0.000	0.000	0.000
197	A	201	MET	0	-0.026	0.012	29.540	0.406	0.406	0.000	0.000	0.000	0.000
198	A	202	ASN	0	-0.089	-0.042	32.049	0.404	0.404	0.000	0.000	0.000	0.000
199	A	203	ALA	0	0.026	0.012	29.564	0.168	0.168	0.000	0.000	0.000	0.000
200	A	204	GLU	-1	-0.788	-0.858	28.449	-11.324	-11.324	0.000	0.000	0.000	0.000
201	A	205	LEU	0	0.002	-0.013	31.038	0.425	0.425	0.000	0.000	0.000	0.000
202	A	206	ASN	0	-0.024	-0.026	31.705	-0.483	-0.483	0.000	0.000	0.000	0.000
203	A	207	TYR	0	0.005	0.011	32.096	0.160	0.160	0.000	0.000	0.000	0.000
204	A	208	LYS	1	0.894	0.942	32.855	8.539	8.539	0.000	0.000	0.000	0.000
205	A	209	VAL	-1	-0.825	-0.898	30.155	-9.239	-9.239	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:ALA)