FMO DATABASE

FMODB ID: N849Q

Calculation Name: 6LXR-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6LXR

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2025-10-04

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	182
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1860249.424764
FMO2-HF: Nuclear repulsion	1791895.593928
FMO2-HF: Total energy	-68353.830836
FMO2-MP2: Total energy	-68552.312379

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:PHE)

Summations of interaction energy for fragment #1(A:5:PHE)

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.
26.282	29.681	0.243	-1.866	-1.776	-0.014

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.858 / q_NPA : 0.927

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	THR	0	-0.005	-0.008	2.724	-14.436	-11.166	0.244	-1.857	-1.657	-0.014
4	A	8	ARG	1	0.979	0.986	5.144	27.458	27.587	-0.001	-0.009	-0.119	0.000
5	A	9	VAL	0	0.044	0.030	8.744	-1.186	-1.186	0.000	0.000	0.000	0.000
6	A	10	ILE	0	-0.044	-0.027	10.864	1.320	1.320	0.000	0.000	0.000	0.000
7	A	11	SER	0	-0.002	0.005	14.329	-0.205	-0.205	0.000	0.000	0.000	0.000
8	A	12	ALA	0	0.006	-0.002	17.025	1.131	1.131	0.000	0.000	0.000	0.000
9	A	13	PRO	0	0.053	0.033	15.511	-1.281	-1.281	0.000	0.000	0.000	0.000
10	A	14	LYS	1	0.835	0.927	8.638	22.846	22.846	0.000	0.000	0.000	0.000
11	A	15	VAL	0	-0.038	-0.007	13.555	0.907	0.907	0.000	0.000	0.000	0.000
12	A	16	THR	0	-0.062	-0.035	12.398	-1.175	-1.175	0.000	0.000	0.000	0.000
13	A	17	LYS	1	0.949	0.981	13.466	15.639	15.639	0.000	0.000	0.000	0.000
14	A	18	LYS	1	0.998	0.998	15.520	16.852	16.852	0.000	0.000	0.000	0.000
15	A	19	VAL	0	0.039	0.029	18.865	0.191	0.191	0.000	0.000	0.000	0.000
16	A	20	PHE	0	-0.006	-0.004	22.592	-0.110	-0.110	0.000	0.000	0.000	0.000
17	A	21	PHE	0	0.013	0.007	25.984	0.235	0.235	0.000	0.000	0.000	0.000
18	A	22	LYS	1	0.963	0.984	29.698	9.105	9.105	0.000	0.000	0.000	0.000
19	A	23	ILE	0	-0.014	-0.008	32.453	0.144	0.144	0.000	0.000	0.000	0.000
20	A	24	SER	0	0.022	0.025	35.393	0.117	0.117	0.000	0.000	0.000	0.000
21	A	25	ILE	0	0.009	-0.021	38.950	-0.032	-0.032	0.000	0.000	0.000	0.000
22	A	26	ASN	0	-0.023	-0.022	41.866	0.057	0.057	0.000	0.000	0.000	0.000
23	A	27	GLY	0	-0.001	0.005	43.411	0.145	0.145	0.000	0.000	0.000	0.000
24	A	28	GLU	-1	-0.901	-0.930	42.858	-6.790	-6.790	0.000	0.000	0.000	0.000
25	A	29	ASP	-1	-0.951	-0.982	37.244	-8.097	-8.097	0.000	0.000	0.000	0.000
26	A	30	ALA	0	-0.030	-0.022	37.567	0.029	0.029	0.000	0.000	0.000	0.000
27	A	31	GLY	0	0.011	0.001	34.215	-0.128	-0.128	0.000	0.000	0.000	0.000
28	A	32	THR	0	-0.049	-0.034	28.075	0.072	0.072	0.000	0.000	0.000	0.000
29	A	33	ILE	0	-0.021	0.001	27.565	-0.104	-0.104	0.000	0.000	0.000	0.000
30	A	34	LYS	1	0.859	0.918	23.063	12.154	12.154	0.000	0.000	0.000	0.000
31	A	35	PHE	0	0.047	-0.005	22.926	-0.028	-0.028	0.000	0.000	0.000	0.000
32	A	36	GLY	0	-0.006	-0.008	18.835	-0.365	-0.365	0.000	0.000	0.000	0.000
33	A	37	LEU	0	-0.002	-0.009	18.222	0.319	0.319	0.000	0.000	0.000	0.000
34	A	38	PHE	0	0.013	0.001	16.721	-0.867	-0.867	0.000	0.000	0.000	0.000
35	A	39	GLY	0	0.005	-0.026	16.359	0.341	0.341	0.000	0.000	0.000	0.000
36	A	40	ASP	-1	-0.827	-0.893	10.540	-21.416	-21.416	0.000	0.000	0.000	0.000
37	A	41	ASP	-1	-0.919	-0.961	14.180	-17.085	-17.085	0.000	0.000	0.000	0.000
38	A	42	VAL	0	-0.046	-0.022	17.033	0.723	0.723	0.000	0.000	0.000	0.000
39	A	43	PRO	0	0.012	0.024	17.247	0.314	0.314	0.000	0.000	0.000	0.000
40	A	44	LYS	1	0.948	0.966	19.027	11.770	11.770	0.000	0.000	0.000	0.000
41	A	45	THR	0	0.008	-0.017	22.762	0.576	0.576	0.000	0.000	0.000	0.000
42	A	46	ALA	0	-0.006	0.002	19.484	0.261	0.261	0.000	0.000	0.000	0.000
43	A	47	GLU	-1	-0.812	-0.880	20.716	-11.800	-11.800	0.000	0.000	0.000	0.000
44	A	48	ASN	0	0.003	-0.007	22.020	0.543	0.543	0.000	0.000	0.000	0.000
45	A	49	PHE	0	0.040	0.011	24.062	0.204	0.204	0.000	0.000	0.000	0.000
46	A	50	ARG	1	0.729	0.796	19.501	12.285	12.285	0.000	0.000	0.000	0.000
47	A	51	ALA	0	0.000	-0.001	23.321	0.228	0.228	0.000	0.000	0.000	0.000
48	A	52	LEU	0	-0.023	0.004	25.602	0.398	0.398	0.000	0.000	0.000	0.000
49	A	53	CYS	0	-0.076	-0.027	25.255	0.285	0.285	0.000	0.000	0.000	0.000
50	A	54	THR	0	0.005	-0.029	24.066	0.272	0.272	0.000	0.000	0.000	0.000
51	A	55	GLY	0	0.000	0.014	27.239	0.237	0.237	0.000	0.000	0.000	0.000
52	A	56	GLU	-1	-0.794	-0.857	24.504	-10.813	-10.813	0.000	0.000	0.000	0.000
53	A	57	LYS	1	0.845	0.923	24.498	10.639	10.639	0.000	0.000	0.000	0.000
54	A	58	GLY	0	0.023	0.027	30.308	0.205	0.205	0.000	0.000	0.000	0.000
55	A	59	MET	0	-0.048	-0.019	33.862	0.036	0.036	0.000	0.000	0.000	0.000
56	A	60	GLY	0	0.032	0.025	36.164	-0.071	-0.071	0.000	0.000	0.000	0.000
57	A	61	LYS	1	0.885	0.917	36.438	7.876	7.876	0.000	0.000	0.000	0.000
58	A	62	LEU	0	-0.054	-0.024	39.425	0.201	0.201	0.000	0.000	0.000	0.000
59	A	63	GLY	0	-0.014	0.007	41.143	0.111	0.111	0.000	0.000	0.000	0.000
60	A	64	LYS	1	0.862	0.926	39.398	6.921	6.921	0.000	0.000	0.000	0.000
61	A	65	PRO	0	0.045	0.019	35.921	-0.093	-0.093	0.000	0.000	0.000	0.000
62	A	66	LEU	0	-0.011	0.003	31.669	-0.033	-0.033	0.000	0.000	0.000	0.000
63	A	67	HIS	0	0.055	0.000	30.715	-0.281	-0.281	0.000	0.000	0.000	0.000
64	A	68	TYR	0	-0.029	-0.039	28.084	0.193	0.193	0.000	0.000	0.000	0.000
65	A	69	LYS	1	0.844	0.927	32.789	8.485	8.485	0.000	0.000	0.000	0.000
66	A	70	GLY	0	-0.005	0.003	34.711	0.169	0.169	0.000	0.000	0.000	0.000
67	A	71	SER	0	-0.060	-0.032	35.047	0.157	0.157	0.000	0.000	0.000	0.000
68	A	72	PRO	0	0.001	-0.008	37.185	-0.122	-0.122	0.000	0.000	0.000	0.000
69	A	73	PHE	0	-0.014	-0.028	32.303	-0.171	-0.171	0.000	0.000	0.000	0.000
70	A	74	HIS	0	-0.030	-0.010	38.152	0.265	0.265	0.000	0.000	0.000	0.000
71	A	75	ARG	1	0.911	0.975	39.701	7.472	7.472	0.000	0.000	0.000	0.000
72	A	76	VAL	0	0.001	0.008	39.026	-0.264	-0.264	0.000	0.000	0.000	0.000
73	A	77	ILE	0	0.002	0.007	39.751	0.231	0.231	0.000	0.000	0.000	0.000
74	A	78	PRO	0	-0.024	-0.017	39.866	-0.201	-0.201	0.000	0.000	0.000	0.000
75	A	79	ASN	0	-0.044	-0.025	39.171	0.027	0.027	0.000	0.000	0.000	0.000
76	A	80	PHE	0	0.018	0.009	36.208	0.005	0.005	0.000	0.000	0.000	0.000
77	A	81	MET	0	0.026	0.019	34.845	-0.356	-0.356	0.000	0.000	0.000	0.000
78	A	82	ILE	0	-0.030	0.002	33.483	0.287	0.287	0.000	0.000	0.000	0.000
79	A	83	GLN	0	0.052	0.001	34.318	-0.234	-0.234	0.000	0.000	0.000	0.000
80	A	84	GLY	0	0.016	0.006	34.882	0.230	0.230	0.000	0.000	0.000	0.000
81	A	85	GLY	0	0.058	0.038	33.666	-0.110	-0.110	0.000	0.000	0.000	0.000
82	A	86	ASP	-1	-0.783	-0.877	34.619	-7.380	-7.380	0.000	0.000	0.000	0.000
83	A	87	ILE	0	0.026	-0.001	33.565	0.118	0.118	0.000	0.000	0.000	0.000
84	A	88	THR	0	-0.031	-0.002	37.279	0.082	0.082	0.000	0.000	0.000	0.000
85	A	89	SER	0	-0.015	-0.025	40.372	0.151	0.151	0.000	0.000	0.000	0.000
86	A	90	GLY	0	-0.025	0.005	40.997	0.130	0.130	0.000	0.000	0.000	0.000
87	A	91	ASN	0	-0.019	-0.028	42.050	-0.073	-0.073	0.000	0.000	0.000	0.000
88	A	92	GLY	0	0.025	0.016	40.739	0.068	0.068	0.000	0.000	0.000	0.000
89	A	93	TYR	0	-0.038	-0.014	41.391	-0.091	-0.091	0.000	0.000	0.000	0.000
90	A	94	GLY	0	0.011	0.027	40.879	0.011	0.011	0.000	0.000	0.000	0.000
91	A	95	GLY	0	-0.012	-0.014	36.740	-0.168	-0.168	0.000	0.000	0.000	0.000
92	A	96	GLU	-1	-0.826	-0.916	35.391	-7.654	-7.654	0.000	0.000	0.000	0.000
93	A	97	SER	0	-0.010	-0.017	30.435	-0.238	-0.238	0.000	0.000	0.000	0.000
94	A	98	ILE	0	0.036	0.008	25.684	0.230	0.230	0.000	0.000	0.000	0.000
95	A	99	TYR	0	-0.078	-0.050	24.897	-0.051	-0.051	0.000	0.000	0.000	0.000
96	A	100	GLY	0	-0.035	-0.008	31.142	0.183	0.183	0.000	0.000	0.000	0.000
97	A	101	SER	0	-0.014	-0.011	34.212	0.272	0.272	0.000	0.000	0.000	0.000
98	A	102	LYS	1	0.885	0.961	33.959	7.640	7.640	0.000	0.000	0.000	0.000
99	A	103	PHE	0	-0.013	0.001	26.848	0.036	0.036	0.000	0.000	0.000	0.000
100	A	104	ALA	0	0.056	0.002	29.031	0.038	0.038	0.000	0.000	0.000	0.000
101	A	105	ASP	-1	-0.809	-0.891	28.567	-9.535	-9.535	0.000	0.000	0.000	0.000
102	A	106	GLU	-1	-0.800	-0.867	21.846	-12.351	-12.351	0.000	0.000	0.000	0.000
103	A	107	SER	0	0.038	-0.004	21.491	-0.122	-0.122	0.000	0.000	0.000	0.000
104	A	108	PHE	0	-0.008	0.003	24.270	-0.073	-0.073	0.000	0.000	0.000	0.000
105	A	109	LYS	1	0.930	0.958	21.051	12.773	12.773	0.000	0.000	0.000	0.000
106	A	110	ILE	0	-0.007	0.020	19.103	-0.460	-0.460	0.000	0.000	0.000	0.000
107	A	111	THR	0	-0.027	-0.035	23.001	0.395	0.395	0.000	0.000	0.000	0.000
108	A	112	HIS	0	0.004	-0.009	25.965	-0.195	-0.195	0.000	0.000	0.000	0.000
109	A	113	ASP	-1	-0.834	-0.903	26.025	-11.362	-11.362	0.000	0.000	0.000	0.000
110	A	114	GLY	0	-0.006	-0.009	28.459	0.082	0.082	0.000	0.000	0.000	0.000
111	A	115	PRO	0	-0.034	0.006	29.249	0.100	0.100	0.000	0.000	0.000	0.000
112	A	116	GLY	0	0.032	0.001	27.706	-0.411	-0.411	0.000	0.000	0.000	0.000
113	A	117	LEU	0	-0.047	-0.011	24.226	-0.475	-0.475	0.000	0.000	0.000	0.000
114	A	118	LEU	0	-0.025	-0.008	24.369	0.466	0.466	0.000	0.000	0.000	0.000
115	A	119	SER	0	0.004	-0.022	25.945	-0.405	-0.405	0.000	0.000	0.000	0.000
116	A	120	MET	0	-0.016	0.008	27.699	0.153	0.153	0.000	0.000	0.000	0.000
117	A	121	ALA	0	-0.015	-0.007	30.221	0.134	0.134	0.000	0.000	0.000	0.000
118	A	122	ASN	0	-0.066	-0.039	32.653	0.200	0.200	0.000	0.000	0.000	0.000
119	A	123	SER	0	0.019	0.001	35.763	0.115	0.115	0.000	0.000	0.000	0.000
120	A	124	GLY	0	0.025	0.019	37.467	0.202	0.202	0.000	0.000	0.000	0.000
121	A	125	PRO	0	0.015	0.007	34.554	-0.128	-0.128	0.000	0.000	0.000	0.000
122	A	126	ASN	0	-0.038	-0.026	32.131	-0.068	-0.068	0.000	0.000	0.000	0.000
123	A	127	THR	0	-0.006	-0.005	33.674	0.081	0.081	0.000	0.000	0.000	0.000
124	A	128	ASN	0	-0.039	-0.027	30.644	0.136	0.136	0.000	0.000	0.000	0.000
125	A	129	GLY	0	0.029	-0.002	32.710	0.114	0.114	0.000	0.000	0.000	0.000
126	A	130	SER	0	0.038	0.009	31.302	-0.208	-0.208	0.000	0.000	0.000	0.000
127	A	131	GLN	0	-0.049	-0.017	31.932	-0.243	-0.243	0.000	0.000	0.000	0.000
128	A	132	PHE	0	0.008	0.017	29.854	-0.216	-0.216	0.000	0.000	0.000	0.000
129	A	133	PHE	0	-0.017	-0.018	31.259	0.301	0.301	0.000	0.000	0.000	0.000
130	A	134	ILE	0	0.008	0.007	29.143	-0.388	-0.388	0.000	0.000	0.000	0.000
131	A	135	THR	0	-0.001	-0.011	29.844	0.296	0.296	0.000	0.000	0.000	0.000
132	A	136	THR	0	-0.066	-0.064	31.688	-0.233	-0.233	0.000	0.000	0.000	0.000
133	A	137	VAL	0	-0.011	0.002	34.133	0.030	0.030	0.000	0.000	0.000	0.000
134	A	138	PRO	0	0.017	0.015	31.649	-0.122	-0.122	0.000	0.000	0.000	0.000
135	A	139	CYS	0	-0.049	-0.019	31.958	0.414	0.414	0.000	0.000	0.000	0.000
136	A	140	PRO	0	0.054	0.010	32.005	0.023	0.023	0.000	0.000	0.000	0.000
137	A	141	TRP	0	0.010	0.012	33.074	-0.106	-0.106	0.000	0.000	0.000	0.000
138	A	142	LEU	0	-0.002	-0.003	32.698	0.207	0.207	0.000	0.000	0.000	0.000
139	A	143	ASN	0	0.057	0.037	29.540	-0.299	-0.299	0.000	0.000	0.000	0.000
140	A	144	GLY	0	-0.007	-0.008	29.854	0.262	0.262	0.000	0.000	0.000	0.000
141	A	145	LYS	1	0.874	0.961	31.405	8.518	8.518	0.000	0.000	0.000	0.000
142	A	146	HIS	0	-0.015	0.005	30.935	0.268	0.268	0.000	0.000	0.000	0.000
143	A	147	VAL	0	-0.006	0.006	24.860	-0.240	-0.240	0.000	0.000	0.000	0.000
144	A	148	VAL	0	0.040	0.022	23.825	0.065	0.065	0.000	0.000	0.000	0.000
145	A	149	PHE	0	-0.004	-0.019	22.066	-0.405	-0.405	0.000	0.000	0.000	0.000
146	A	150	GLY	0	0.031	0.006	20.952	-0.513	-0.513	0.000	0.000	0.000	0.000
147	A	151	LYS	1	0.921	0.986	19.546	15.506	15.506	0.000	0.000	0.000	0.000
148	A	152	VAL	0	0.010	0.007	22.732	-0.240	-0.240	0.000	0.000	0.000	0.000
149	A	153	ILE	0	-0.112	-0.061	19.514	-0.535	-0.535	0.000	0.000	0.000	0.000
150	A	154	GLU	-1	-0.817	-0.893	22.833	-12.277	-12.277	0.000	0.000	0.000	0.000
151	A	155	GLY	0	0.109	0.061	25.714	0.148	0.148	0.000	0.000	0.000	0.000
152	A	156	MET	0	-0.021	0.003	28.497	0.201	0.201	0.000	0.000	0.000	0.000
153	A	157	GLU	-1	-0.837	-0.948	30.302	-9.957	-9.957	0.000	0.000	0.000	0.000
154	A	158	ILE	0	-0.020	0.008	31.645	0.351	0.351	0.000	0.000	0.000	0.000
155	A	159	VAL	0	0.012	0.011	30.508	0.264	0.264	0.000	0.000	0.000	0.000
156	A	160	LYS	1	0.849	0.903	33.772	9.063	9.063	0.000	0.000	0.000	0.000
157	A	161	LYS	1	0.975	0.998	36.304	8.301	8.301	0.000	0.000	0.000	0.000
158	A	162	ILE	0	0.017	0.014	34.808	0.261	0.261	0.000	0.000	0.000	0.000
159	A	163	GLU	-1	-0.706	-0.823	37.394	-8.301	-8.301	0.000	0.000	0.000	0.000
160	A	164	SER	0	-0.098	-0.057	39.277	0.242	0.242	0.000	0.000	0.000	0.000
161	A	165	LEU	0	0.007	0.008	41.896	0.213	0.213	0.000	0.000	0.000	0.000
162	A	166	GLY	0	0.059	0.029	43.082	0.121	0.121	0.000	0.000	0.000	0.000
163	A	167	SER	0	-0.087	-0.064	43.873	0.225	0.225	0.000	0.000	0.000	0.000
164	A	168	GLN	0	0.050	0.006	44.162	-0.136	-0.136	0.000	0.000	0.000	0.000
165	A	169	SER	0	-0.005	0.015	46.257	-0.029	-0.029	0.000	0.000	0.000	0.000
166	A	170	GLY	0	0.017	-0.007	43.603	-0.057	-0.057	0.000	0.000	0.000	0.000
167	A	171	THR	0	0.004	0.011	43.753	-0.114	-0.114	0.000	0.000	0.000	0.000
168	A	172	PRO	0	-0.001	0.015	42.647	0.036	0.036	0.000	0.000	0.000	0.000
169	A	173	LYS	1	0.885	0.935	45.101	6.708	6.708	0.000	0.000	0.000	0.000
170	A	174	ALA	0	0.003	0.007	44.299	0.100	0.100	0.000	0.000	0.000	0.000
171	A	175	LYS	1	0.960	0.985	43.579	6.578	6.578	0.000	0.000	0.000	0.000
172	A	176	ILE	0	0.028	0.020	37.935	-0.040	-0.040	0.000	0.000	0.000	0.000
173	A	177	ILE	0	-0.049	-0.028	38.315	0.036	0.036	0.000	0.000	0.000	0.000
174	A	178	ILE	0	0.015	0.020	32.089	-0.122	-0.122	0.000	0.000	0.000	0.000
175	A	179	ALA	0	-0.002	0.004	35.215	0.119	0.119	0.000	0.000	0.000	0.000
176	A	180	ASP	-1	-0.828	-0.925	32.669	-8.736	-8.736	0.000	0.000	0.000	0.000
177	A	181	CYS	0	-0.125	-0.041	28.890	-0.040	-0.040	0.000	0.000	0.000	0.000
178	A	182	GLY	0	0.064	0.040	26.395	0.191	0.191	0.000	0.000	0.000	0.000
179	A	183	GLU	-1	-0.855	-0.933	18.677	-13.520	-13.520	0.000	0.000	0.000	0.000
180	A	184	ILE	0	-0.060	-0.034	19.614	0.311	0.311	0.000	0.000	0.000	0.000
181	A	185	THR	0	-0.085	-0.050	17.821	-0.490	-0.490	0.000	0.000	0.000	0.000
182	A	186	GLU	-2	-1.872	-1.917	14.585	-30.994	-30.994	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

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