FMO DATABASE

FMODB ID: VYM51

Calculation Name: 5AHZ-A-Xray547

Preferred Name:

Target Type:

Ligand Name: retinal | octyl beta-d-glucopyranoside | bromide ion

Ligand 3-letter code: RET | BOG | BR

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5AHZ

Chain ID: A

ChEMBL ID:

UniProt ID: B0R2U4

Base Structure: X-ray

Registration Date: 2025-10-05

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	243
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2878247.903653
FMO2-HF: Nuclear repulsion	2787697.327792
FMO2-HF: Total energy	-90550.575861
FMO2-MP2: Total energy	-90814.892207

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:20:ALA)

Summations of interaction energy for fragment #1(A:20: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.
53.911	57.257	2.429	-2.283	-3.493	-0.022

Interaction energy analysis for fragmet #1(A:20:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.885 / q_NPA : 0.936

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	22	ALA	0	0.107	0.045	3.791	4.632	6.191	-0.009	-0.672	-0.878	-0.001
4	A	23	VAL	0	-0.014	-0.008	2.052	-0.515	0.738	2.437	-1.391	-2.300	-0.021
5	A	24	ARG	1	0.912	0.933	3.859	44.658	45.192	0.001	-0.220	-0.315	0.000
6	A	25	GLU	-1	-0.744	-0.818	5.682	-23.158	-23.158	0.000	0.000	0.000	0.000
7	A	26	ASN	0	0.046	0.011	7.305	5.611	5.611	0.000	0.000	0.000	0.000
8	A	27	ALA	0	0.013	0.033	7.961	3.510	3.510	0.000	0.000	0.000	0.000
9	A	28	LEU	0	-0.036	0.011	9.716	3.006	3.006	0.000	0.000	0.000	0.000
10	A	29	LEU	0	0.034	0.008	11.477	2.159	2.159	0.000	0.000	0.000	0.000
11	A	30	SER	0	-0.023	-0.010	11.815	1.884	1.884	0.000	0.000	0.000	0.000
12	A	31	SER	0	-0.011	-0.028	13.179	1.936	1.936	0.000	0.000	0.000	0.000
13	A	32	SER	0	-0.015	0.012	15.577	1.586	1.586	0.000	0.000	0.000	0.000
14	A	33	LEU	0	0.018	0.026	17.527	1.114	1.114	0.000	0.000	0.000	0.000
15	A	34	TRP	0	0.044	0.002	16.705	1.233	1.233	0.000	0.000	0.000	0.000
16	A	35	VAL	0	-0.016	0.003	18.955	0.764	0.764	0.000	0.000	0.000	0.000
17	A	36	ASN	0	0.018	-0.004	21.422	0.616	0.616	0.000	0.000	0.000	0.000
18	A	37	VAL	0	-0.009	0.007	23.073	0.616	0.616	0.000	0.000	0.000	0.000
19	A	38	ALA	0	-0.006	0.002	24.283	0.596	0.596	0.000	0.000	0.000	0.000
20	A	39	LEU	0	-0.021	-0.014	24.722	0.567	0.567	0.000	0.000	0.000	0.000
21	A	40	ALA	0	0.017	0.022	27.514	0.481	0.481	0.000	0.000	0.000	0.000
22	A	41	GLY	0	0.040	0.012	28.914	0.434	0.434	0.000	0.000	0.000	0.000
23	A	42	ILE	0	-0.016	-0.015	28.204	0.423	0.423	0.000	0.000	0.000	0.000
24	A	43	ALA	0	-0.001	0.006	31.579	0.377	0.377	0.000	0.000	0.000	0.000
25	A	44	ILE	0	0.006	0.005	32.552	0.366	0.366	0.000	0.000	0.000	0.000
26	A	45	LEU	0	-0.014	-0.003	33.423	0.349	0.349	0.000	0.000	0.000	0.000
27	A	46	VAL	0	0.004	0.001	35.143	0.320	0.320	0.000	0.000	0.000	0.000
28	A	47	PHE	0	0.037	0.003	35.415	0.266	0.266	0.000	0.000	0.000	0.000
29	A	48	VAL	0	-0.002	0.011	39.277	0.294	0.294	0.000	0.000	0.000	0.000
30	A	49	TYR	0	-0.053	-0.019	40.487	0.232	0.232	0.000	0.000	0.000	0.000
31	A	50	MET	0	-0.007	-0.017	40.817	0.120	0.120	0.000	0.000	0.000	0.000
32	A	51	GLY	0	0.034	0.017	43.448	0.174	0.174	0.000	0.000	0.000	0.000
33	A	52	ARG	1	0.846	0.926	44.064	7.321	7.321	0.000	0.000	0.000	0.000
34	A	53	THR	0	-0.050	-0.023	46.705	0.183	0.183	0.000	0.000	0.000	0.000
35	A	54	ILE	0	0.020	0.027	45.697	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	55	ARG	1	0.841	0.921	49.886	5.850	5.850	0.000	0.000	0.000	0.000
37	A	56	PRO	0	-0.014	-0.030	52.564	-0.095	-0.095	0.000	0.000	0.000	0.000
38	A	57	GLY	0	0.047	0.026	53.859	0.104	0.104	0.000	0.000	0.000	0.000
39	A	58	ARG	1	0.836	0.898	51.681	5.997	5.997	0.000	0.000	0.000	0.000
40	A	59	PRO	0	0.050	0.025	49.767	-0.136	-0.136	0.000	0.000	0.000	0.000
41	A	60	ARG	1	0.962	0.981	48.204	6.332	6.332	0.000	0.000	0.000	0.000
42	A	61	LEU	0	0.005	0.004	47.863	-0.134	-0.134	0.000	0.000	0.000	0.000
43	A	62	ILE	0	0.043	0.036	44.921	-0.163	-0.163	0.000	0.000	0.000	0.000
44	A	63	TRP	0	-0.057	-0.018	42.704	-0.147	-0.147	0.000	0.000	0.000	0.000
45	A	64	GLY	0	-0.009	-0.006	42.916	-0.199	-0.199	0.000	0.000	0.000	0.000
46	A	65	ALA	0	0.002	-0.006	42.648	-0.166	-0.166	0.000	0.000	0.000	0.000
47	A	66	THR	0	0.005	-0.024	39.259	-0.255	-0.255	0.000	0.000	0.000	0.000
48	A	67	LEU	0	-0.032	-0.017	37.941	-0.296	-0.296	0.000	0.000	0.000	0.000
49	A	68	MET	0	0.015	-0.001	37.430	-0.238	-0.238	0.000	0.000	0.000	0.000
50	A	69	ILE	0	0.001	0.028	34.111	-0.297	-0.297	0.000	0.000	0.000	0.000
51	A	70	PRO	0	-0.017	-0.020	32.368	-0.361	-0.361	0.000	0.000	0.000	0.000
52	A	71	LEU	0	0.008	0.019	31.998	-0.334	-0.334	0.000	0.000	0.000	0.000
53	A	72	VAL	0	0.026	0.022	32.421	-0.242	-0.242	0.000	0.000	0.000	0.000
54	A	73	SER	0	-0.005	0.019	28.240	-0.403	-0.403	0.000	0.000	0.000	0.000
55	A	74	ILE	0	-0.001	-0.015	27.670	-0.484	-0.484	0.000	0.000	0.000	0.000
56	A	75	SER	0	-0.018	-0.020	27.540	-0.345	-0.345	0.000	0.000	0.000	0.000
57	A	76	SER	0	-0.029	-0.020	26.944	-0.433	-0.433	0.000	0.000	0.000	0.000
58	A	77	TYR	0	-0.036	-0.044	22.092	-0.694	-0.694	0.000	0.000	0.000	0.000
59	A	78	LEU	0	0.011	0.007	22.870	-0.652	-0.652	0.000	0.000	0.000	0.000
60	A	79	GLY	0	0.045	0.043	24.145	-0.283	-0.283	0.000	0.000	0.000	0.000
61	A	80	LEU	0	-0.042	-0.008	20.873	-0.375	-0.375	0.000	0.000	0.000	0.000
62	A	81	LEU	0	-0.042	-0.029	18.094	-0.793	-0.793	0.000	0.000	0.000	0.000
63	A	82	SER	0	-0.072	-0.050	19.502	-0.493	-0.493	0.000	0.000	0.000	0.000
64	A	83	GLY	0	-0.026	-0.012	20.402	0.065	0.065	0.000	0.000	0.000	0.000
65	A	84	LEU	0	-0.018	-0.001	21.031	0.163	0.163	0.000	0.000	0.000	0.000
66	A	85	THR	0	-0.030	-0.019	23.930	0.402	0.402	0.000	0.000	0.000	0.000
67	A	86	VAL	0	-0.025	-0.008	18.054	-0.375	-0.375	0.000	0.000	0.000	0.000
68	A	87	GLY	0	0.007	0.007	20.939	0.434	0.434	0.000	0.000	0.000	0.000
69	A	88	MET	0	-0.064	-0.025	14.752	-1.010	-1.010	0.000	0.000	0.000	0.000
70	A	89	ILE	0	0.013	0.002	20.397	0.658	0.658	0.000	0.000	0.000	0.000
71	A	90	GLU	-1	-0.881	-0.943	21.804	-13.157	-13.157	0.000	0.000	0.000	0.000
72	A	91	MET	0	-0.052	-0.008	21.635	0.710	0.710	0.000	0.000	0.000	0.000
73	A	92	PRO	0	0.016	0.016	24.211	0.114	0.114	0.000	0.000	0.000	0.000
74	A	93	ALA	0	0.044	0.003	26.928	-0.269	-0.269	0.000	0.000	0.000	0.000
75	A	94	GLY	0	-0.021	-0.015	28.197	0.316	0.316	0.000	0.000	0.000	0.000
76	A	95	HIS	0	-0.005	0.006	21.627	-0.048	-0.048	0.000	0.000	0.000	0.000
77	A	96	ALA	0	-0.001	-0.008	21.877	-0.033	-0.033	0.000	0.000	0.000	0.000
78	A	97	LEU	0	-0.015	-0.002	17.442	-0.469	-0.469	0.000	0.000	0.000	0.000
79	A	98	ALA	0	-0.031	-0.011	20.809	-0.047	-0.047	0.000	0.000	0.000	0.000
80	A	99	GLY	0	0.002	0.006	22.850	-0.123	-0.123	0.000	0.000	0.000	0.000
81	A	100	GLU	-1	-0.951	-0.966	16.522	-18.943	-18.943	0.000	0.000	0.000	0.000
82	A	101	MET	0	-0.053	-0.031	18.043	0.693	0.693	0.000	0.000	0.000	0.000
83	A	102	VAL	0	0.034	0.021	17.115	-1.421	-1.421	0.000	0.000	0.000	0.000
84	A	103	ARG	1	0.921	0.956	13.391	21.491	21.491	0.000	0.000	0.000	0.000
85	A	104	SER	0	-0.005	-0.022	17.701	0.077	0.077	0.000	0.000	0.000	0.000
86	A	105	GLN	0	-0.015	-0.026	17.749	0.262	0.262	0.000	0.000	0.000	0.000
87	A	106	TRP	0	0.076	0.038	21.713	0.645	0.645	0.000	0.000	0.000	0.000
88	A	107	GLY	0	0.075	0.029	24.811	0.564	0.564	0.000	0.000	0.000	0.000
89	A	108	ARG	1	0.808	0.897	20.257	14.937	14.937	0.000	0.000	0.000	0.000
90	A	109	TYR	0	-0.024	-0.031	23.804	0.412	0.412	0.000	0.000	0.000	0.000
91	A	110	LEU	0	0.005	0.009	28.939	0.410	0.410	0.000	0.000	0.000	0.000
92	A	111	THR	0	-0.017	-0.022	28.608	0.294	0.294	0.000	0.000	0.000	0.000
93	A	112	TRP	0	0.018	0.019	26.347	0.208	0.208	0.000	0.000	0.000	0.000
94	A	113	ALA	0	0.092	0.044	32.197	0.256	0.256	0.000	0.000	0.000	0.000
95	A	114	LEU	0	-0.012	0.003	34.528	0.265	0.265	0.000	0.000	0.000	0.000
96	A	115	SER	0	-0.075	-0.060	32.645	0.067	0.067	0.000	0.000	0.000	0.000
97	A	116	THR	0	-0.041	-0.050	33.710	0.007	0.007	0.000	0.000	0.000	0.000
98	A	117	PRO	0	0.027	0.012	36.337	0.231	0.231	0.000	0.000	0.000	0.000
99	A	118	MET	0	-0.033	-0.001	37.960	0.267	0.267	0.000	0.000	0.000	0.000
100	A	119	ILE	0	-0.011	0.001	34.480	0.144	0.144	0.000	0.000	0.000	0.000
101	A	120	LEU	0	0.005	0.008	39.133	0.208	0.208	0.000	0.000	0.000	0.000
102	A	121	LEU	0	0.019	0.010	42.031	0.210	0.210	0.000	0.000	0.000	0.000
103	A	122	ALA	0	-0.025	-0.013	41.554	0.188	0.188	0.000	0.000	0.000	0.000
104	A	123	LEU	0	-0.015	-0.010	40.697	0.163	0.163	0.000	0.000	0.000	0.000
105	A	124	GLY	0	0.050	0.024	44.453	0.156	0.156	0.000	0.000	0.000	0.000
106	A	125	LEU	0	-0.055	-0.033	46.460	0.183	0.183	0.000	0.000	0.000	0.000
107	A	126	LEU	0	-0.044	-0.020	45.122	0.144	0.144	0.000	0.000	0.000	0.000
108	A	127	ALA	0	-0.008	0.002	48.380	0.118	0.118	0.000	0.000	0.000	0.000
109	A	128	ASP	-1	-0.869	-0.910	50.079	-5.813	-5.813	0.000	0.000	0.000	0.000
110	A	129	VAL	0	0.017	0.022	49.073	0.072	0.072	0.000	0.000	0.000	0.000
111	A	130	ASP	-1	-0.863	-0.922	52.257	-5.815	-5.815	0.000	0.000	0.000	0.000
112	A	131	LEU	0	-0.006	-0.019	52.115	-0.130	-0.130	0.000	0.000	0.000	0.000
113	A	132	GLY	0	0.021	0.016	51.588	-0.099	-0.099	0.000	0.000	0.000	0.000
114	A	133	SER	0	0.051	0.041	50.533	-0.164	-0.164	0.000	0.000	0.000	0.000
115	A	134	LEU	0	0.005	0.000	46.353	-0.168	-0.168	0.000	0.000	0.000	0.000
116	A	135	PHE	0	-0.015	-0.023	46.757	-0.165	-0.165	0.000	0.000	0.000	0.000
117	A	136	THR	0	-0.008	-0.009	46.934	-0.118	-0.118	0.000	0.000	0.000	0.000
118	A	137	VAL	0	0.007	0.008	43.541	-0.158	-0.158	0.000	0.000	0.000	0.000
119	A	138	ILE	0	0.010	0.000	42.089	-0.227	-0.227	0.000	0.000	0.000	0.000
120	A	139	ALA	0	-0.017	-0.006	42.048	-0.188	-0.188	0.000	0.000	0.000	0.000
121	A	140	ALA	0	-0.003	0.003	42.443	-0.142	-0.142	0.000	0.000	0.000	0.000
122	A	141	ASP	-1	-0.757	-0.874	37.885	-8.891	-8.891	0.000	0.000	0.000	0.000
123	A	142	ILE	0	0.013	0.008	37.533	-0.304	-0.304	0.000	0.000	0.000	0.000
124	A	143	GLY	0	0.020	0.020	37.640	-0.203	-0.203	0.000	0.000	0.000	0.000
125	A	144	MET	0	-0.031	0.010	34.916	-0.184	-0.184	0.000	0.000	0.000	0.000
126	A	145	CYS	0	-0.041	-0.003	33.342	-0.393	-0.393	0.000	0.000	0.000	0.000
127	A	146	VAL	0	-0.001	-0.002	32.932	-0.336	-0.336	0.000	0.000	0.000	0.000
128	A	147	THR	0	-0.023	-0.038	34.270	-0.178	-0.178	0.000	0.000	0.000	0.000
129	A	148	GLY	0	0.046	0.022	31.528	-0.172	-0.172	0.000	0.000	0.000	0.000
130	A	149	LEU	0	-0.032	-0.019	28.707	-0.419	-0.419	0.000	0.000	0.000	0.000
131	A	150	ALA	0	0.005	0.004	30.041	-0.254	-0.254	0.000	0.000	0.000	0.000
132	A	151	ALA	0	-0.006	0.003	30.474	-0.099	-0.099	0.000	0.000	0.000	0.000
133	A	152	ALA	0	-0.039	-0.007	25.885	-0.247	-0.247	0.000	0.000	0.000	0.000
134	A	153	MET	0	-0.015	-0.009	25.115	-0.414	-0.414	0.000	0.000	0.000	0.000
135	A	154	THR	0	-0.043	-0.020	28.520	0.211	0.211	0.000	0.000	0.000	0.000
136	A	155	THR	0	0.039	0.014	26.669	-0.121	-0.121	0.000	0.000	0.000	0.000
137	A	156	SER	0	-0.016	0.004	28.953	-0.097	-0.097	0.000	0.000	0.000	0.000
138	A	157	ALA	0	0.036	0.001	32.114	0.115	0.115	0.000	0.000	0.000	0.000
139	A	158	LEU	0	0.041	0.022	27.996	0.005	0.005	0.000	0.000	0.000	0.000
140	A	159	LEU	0	0.000	0.001	31.067	-0.011	-0.011	0.000	0.000	0.000	0.000
141	A	160	PHE	0	0.013	-0.002	34.137	0.131	0.131	0.000	0.000	0.000	0.000
142	A	161	ARG	1	0.805	0.900	25.245	12.329	12.329	0.000	0.000	0.000	0.000
143	A	162	TRP	0	0.022	0.005	27.997	0.053	0.053	0.000	0.000	0.000	0.000
144	A	163	ALA	0	-0.014	0.005	33.199	0.181	0.181	0.000	0.000	0.000	0.000
145	A	164	PHE	0	0.003	-0.001	33.636	0.230	0.230	0.000	0.000	0.000	0.000
146	A	165	TYR	0	0.002	-0.011	29.752	0.213	0.213	0.000	0.000	0.000	0.000
147	A	166	ALA	0	0.005	0.006	33.630	0.104	0.104	0.000	0.000	0.000	0.000
148	A	167	ILE	0	-0.009	-0.009	36.987	0.203	0.203	0.000	0.000	0.000	0.000
149	A	168	SER	0	-0.033	-0.012	34.469	0.109	0.109	0.000	0.000	0.000	0.000
150	A	169	CYS	0	-0.031	-0.033	34.835	0.044	0.044	0.000	0.000	0.000	0.000
151	A	170	ALA	0	-0.013	-0.007	37.281	0.166	0.166	0.000	0.000	0.000	0.000
152	A	171	PHE	0	-0.003	-0.004	39.097	0.220	0.220	0.000	0.000	0.000	0.000
153	A	172	PHE	0	0.049	0.008	35.165	0.106	0.106	0.000	0.000	0.000	0.000
154	A	173	VAL	0	0.001	0.004	39.137	0.105	0.105	0.000	0.000	0.000	0.000
155	A	174	VAL	0	-0.010	0.017	42.000	0.186	0.186	0.000	0.000	0.000	0.000
156	A	175	VAL	0	-0.016	-0.006	40.013	0.131	0.131	0.000	0.000	0.000	0.000
157	A	176	LEU	0	-0.040	-0.027	38.528	0.092	0.092	0.000	0.000	0.000	0.000
158	A	177	SER	0	-0.035	-0.026	42.413	0.136	0.136	0.000	0.000	0.000	0.000
159	A	178	ALA	0	0.045	0.027	46.157	0.100	0.100	0.000	0.000	0.000	0.000
160	A	179	LEU	0	-0.019	-0.004	41.308	0.084	0.084	0.000	0.000	0.000	0.000
161	A	180	VAL	0	-0.037	-0.034	45.182	0.058	0.058	0.000	0.000	0.000	0.000
162	A	181	THR	0	-0.009	-0.021	46.977	0.068	0.068	0.000	0.000	0.000	0.000
163	A	182	ASP	-1	-0.859	-0.905	50.571	-6.209	-6.209	0.000	0.000	0.000	0.000
164	A	183	TRP	0	-0.046	-0.025	44.635	0.006	0.006	0.000	0.000	0.000	0.000
165	A	184	ALA	0	0.037	0.016	48.739	0.018	0.018	0.000	0.000	0.000	0.000
166	A	185	ALA	0	-0.030	-0.014	50.246	0.090	0.090	0.000	0.000	0.000	0.000
167	A	186	SER	0	-0.020	-0.022	51.976	0.095	0.095	0.000	0.000	0.000	0.000
168	A	187	ALA	0	0.077	0.024	50.052	0.077	0.077	0.000	0.000	0.000	0.000
169	A	188	SER	0	-0.093	-0.034	52.168	0.054	0.054	0.000	0.000	0.000	0.000
170	A	189	SER	0	-0.030	-0.016	54.901	0.083	0.083	0.000	0.000	0.000	0.000
171	A	190	ALA	0	-0.003	0.011	53.611	0.087	0.087	0.000	0.000	0.000	0.000
172	A	191	GLY	0	-0.017	0.001	55.184	-0.011	-0.011	0.000	0.000	0.000	0.000
173	A	192	THR	0	-0.041	-0.044	49.863	-0.050	-0.050	0.000	0.000	0.000	0.000
174	A	193	ALA	0	0.020	0.006	49.495	-0.172	-0.172	0.000	0.000	0.000	0.000
175	A	194	GLU	-1	-0.907	-0.949	48.292	-6.559	-6.559	0.000	0.000	0.000	0.000
176	A	195	ILE	0	-0.010	0.002	43.472	-0.201	-0.201	0.000	0.000	0.000	0.000
177	A	196	PHE	0	0.042	0.013	44.557	-0.225	-0.225	0.000	0.000	0.000	0.000
178	A	197	ASP	-1	-0.828	-0.888	44.556	-7.123	-7.123	0.000	0.000	0.000	0.000
179	A	198	THR	0	-0.022	-0.013	41.291	-0.218	-0.218	0.000	0.000	0.000	0.000
180	A	199	LEU	0	-0.034	-0.025	39.634	-0.265	-0.265	0.000	0.000	0.000	0.000
181	A	200	ARG	1	0.840	0.934	39.812	6.856	6.856	0.000	0.000	0.000	0.000
182	A	201	VAL	0	0.008	0.002	38.931	-0.205	-0.205	0.000	0.000	0.000	0.000
183	A	202	LEU	0	-0.041	-0.013	34.720	-0.242	-0.242	0.000	0.000	0.000	0.000
184	A	203	THR	0	-0.014	-0.031	35.422	-0.321	-0.321	0.000	0.000	0.000	0.000
185	A	204	VAL	0	0.011	-0.001	35.753	-0.267	-0.267	0.000	0.000	0.000	0.000
186	A	205	VAL	0	-0.015	-0.007	33.139	-0.223	-0.223	0.000	0.000	0.000	0.000
187	A	206	LEU	0	-0.028	-0.015	29.991	-0.370	-0.370	0.000	0.000	0.000	0.000
188	A	207	TRP	0	-0.012	-0.019	31.027	-0.370	-0.370	0.000	0.000	0.000	0.000
189	A	208	LEU	0	0.023	0.007	32.515	-0.170	-0.170	0.000	0.000	0.000	0.000
190	A	209	GLY	0	0.007	0.014	28.962	-0.198	-0.198	0.000	0.000	0.000	0.000
191	A	210	TYR	0	-0.038	-0.040	27.369	-0.361	-0.361	0.000	0.000	0.000	0.000
192	A	211	PRO	0	0.051	0.027	27.523	-0.442	-0.442	0.000	0.000	0.000	0.000
193	A	212	ILE	0	0.026	0.030	26.733	-0.173	-0.173	0.000	0.000	0.000	0.000
194	A	213	VAL	0	-0.020	-0.016	22.229	-0.451	-0.451	0.000	0.000	0.000	0.000
195	A	214	TRP	0	-0.020	-0.005	23.499	-0.510	-0.510	0.000	0.000	0.000	0.000
196	A	215	ALA	0	0.008	0.002	24.884	-0.262	-0.262	0.000	0.000	0.000	0.000
197	A	216	VAL	0	0.013	0.002	21.890	-0.151	-0.151	0.000	0.000	0.000	0.000
198	A	217	GLY	0	0.034	0.012	20.442	-0.685	-0.685	0.000	0.000	0.000	0.000
199	A	218	VAL	0	-0.006	-0.017	17.459	0.494	0.494	0.000	0.000	0.000	0.000
200	A	219	GLU	-1	-0.752	-0.840	20.143	-13.316	-13.316	0.000	0.000	0.000	0.000
201	A	220	GLY	0	0.051	0.039	23.361	0.592	0.592	0.000	0.000	0.000	0.000
202	A	221	LEU	0	-0.041	-0.038	25.112	0.072	0.072	0.000	0.000	0.000	0.000
203	A	222	ALA	0	-0.066	-0.009	19.814	-0.272	-0.272	0.000	0.000	0.000	0.000
204	A	223	LEU	0	0.019	0.013	20.012	-0.477	-0.477	0.000	0.000	0.000	0.000
205	A	224	VAL	0	-0.057	-0.028	16.562	-0.872	-0.872	0.000	0.000	0.000	0.000
206	A	225	GLN	0	0.027	-0.001	14.968	-0.866	-0.866	0.000	0.000	0.000	0.000
207	A	226	SER	0	-0.081	-0.050	11.499	-0.840	-0.840	0.000	0.000	0.000	0.000
208	A	227	VAL	0	0.110	0.042	13.529	1.210	1.210	0.000	0.000	0.000	0.000
209	A	228	GLY	0	0.001	-0.009	12.796	1.189	1.189	0.000	0.000	0.000	0.000
210	A	229	VAL	0	-0.018	-0.012	13.276	0.875	0.875	0.000	0.000	0.000	0.000
211	A	230	THR	0	-0.016	-0.007	15.611	1.241	1.241	0.000	0.000	0.000	0.000
212	A	231	SER	0	0.024	0.007	16.794	1.283	1.283	0.000	0.000	0.000	0.000
213	A	232	TRP	0	-0.006	-0.017	14.453	1.381	1.381	0.000	0.000	0.000	0.000
214	A	233	ALA	0	-0.019	0.004	18.456	0.805	0.805	0.000	0.000	0.000	0.000
215	A	234	TYR	0	0.029	-0.002	21.291	0.847	0.847	0.000	0.000	0.000	0.000
216	A	235	SER	0	-0.005	-0.017	20.801	0.657	0.657	0.000	0.000	0.000	0.000
217	A	236	VAL	0	0.007	0.003	21.411	0.535	0.535	0.000	0.000	0.000	0.000
218	A	237	LEU	0	-0.012	0.004	24.000	0.515	0.515	0.000	0.000	0.000	0.000
219	A	238	ASP	-1	-0.740	-0.809	26.018	-11.253	-11.253	0.000	0.000	0.000	0.000
220	A	239	VAL	0	-0.025	-0.009	24.915	0.469	0.469	0.000	0.000	0.000	0.000
221	A	240	PHE	0	-0.014	-0.016	26.698	0.435	0.435	0.000	0.000	0.000	0.000
222	A	241	ALA	0	0.032	0.012	30.368	0.395	0.395	0.000	0.000	0.000	0.000
223	A	242	LYS	1	0.842	0.921	29.522	10.944	10.944	0.000	0.000	0.000	0.000
224	A	243	TYR	0	-0.007	-0.025	26.857	0.208	0.208	0.000	0.000	0.000	0.000
225	A	244	VAL	0	-0.009	-0.008	31.051	0.318	0.318	0.000	0.000	0.000	0.000
226	A	245	PHE	0	0.040	0.021	33.716	0.305	0.305	0.000	0.000	0.000	0.000
227	A	246	ALA	0	0.047	0.025	35.896	0.286	0.286	0.000	0.000	0.000	0.000
228	A	247	PHE	0	-0.022	-0.017	35.989	0.272	0.272	0.000	0.000	0.000	0.000
229	A	248	ILE	0	-0.019	-0.007	36.704	0.229	0.229	0.000	0.000	0.000	0.000
230	A	249	LEU	0	0.029	0.028	39.792	0.242	0.242	0.000	0.000	0.000	0.000
231	A	250	LEU	0	0.005	-0.001	39.759	0.237	0.237	0.000	0.000	0.000	0.000
232	A	251	ARG	1	0.941	0.972	40.070	8.077	8.077	0.000	0.000	0.000	0.000
233	A	252	TRP	0	0.053	0.038	43.563	0.136	0.136	0.000	0.000	0.000	0.000
234	A	253	VAL	0	0.039	0.009	45.691	0.188	0.188	0.000	0.000	0.000	0.000
235	A	254	ALA	0	-0.033	-0.021	46.418	0.159	0.159	0.000	0.000	0.000	0.000
236	A	255	ASN	0	-0.090	-0.045	46.977	0.182	0.182	0.000	0.000	0.000	0.000
237	A	256	ASN	0	-0.018	-0.005	49.254	0.250	0.250	0.000	0.000	0.000	0.000
238	A	257	GLU	-1	-0.771	-0.875	51.414	-6.056	-6.056	0.000	0.000	0.000	0.000
239	A	258	ARG	1	0.878	0.921	53.275	5.426	5.426	0.000	0.000	0.000	0.000
240	A	259	THR	0	0.001	0.009	53.362	0.122	0.122	0.000	0.000	0.000	0.000
241	A	260	VAL	0	0.018	0.018	50.567	-0.074	-0.074	0.000	0.000	0.000	0.000
242	A	261	ALA	0	-0.096	-0.059	53.853	-0.014	-0.014	0.000	0.000	0.000	0.000
243	A	262	VAL	-1	-0.904	-0.926	56.319	-5.481	-5.481	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:20:ALA)