FMO DATABASE

FMODB ID: 8G6JY

Calculation Name: 1H2S-A-Xray547

Preferred Name:

Target Type:

Ligand Name: retinal | octyl beta-d-glucopyranoside

Ligand 3-letter code: RET | BOG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1H2S

Chain ID: A

ChEMBL ID:

UniProt ID: P42196

Base Structure: X-ray

Registration Date: 2025-09-03

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	225
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2562520.357285
FMO2-HF: Nuclear repulsion	2479293.63002
FMO2-HF: Total energy	-83226.727265
FMO2-MP2: Total energy	-83472.336528

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:1:MET)

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

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.
15.609	16.735	-0.013	-0.491	-0.623	-0.001

Interaction energy analysis for fragmet #1(A:1:MET)

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 : 0.926

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	3	GLY	0	0.077	0.047	3.877	0.953	2.079	-0.013	-0.491	-0.623	-0.001
4	A	4	LEU	0	-0.019	0.000	5.939	4.436	4.436	0.000	0.000	0.000	0.000
5	A	5	THR	0	0.076	0.035	7.537	1.677	1.677	0.000	0.000	0.000	0.000
6	A	6	THR	0	0.007	0.015	7.454	2.612	2.612	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.009	-0.005	9.830	2.625	2.625	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.010	0.003	12.070	1.858	1.858	0.000	0.000	0.000	0.000
9	A	9	TRP	0	0.057	0.016	11.219	2.612	2.612	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.029	-0.009	12.715	1.477	1.477	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.038	0.023	15.742	1.276	1.276	0.000	0.000	0.000	0.000
12	A	12	ALA	0	0.010	-0.002	17.534	1.086	1.086	0.000	0.000	0.000	0.000
13	A	13	ILE	0	-0.010	-0.005	16.460	1.015	1.015	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.021	0.013	19.941	0.851	0.851	0.000	0.000	0.000	0.000
15	A	15	MET	0	-0.030	-0.001	21.860	1.019	1.019	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.013	0.012	21.330	0.757	0.757	0.000	0.000	0.000	0.000
17	A	17	VAL	0	0.000	0.000	23.815	0.624	0.624	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.029	0.011	26.017	0.513	0.513	0.000	0.000	0.000	0.000
19	A	19	THR	0	-0.003	-0.010	27.171	0.515	0.515	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.024	-0.011	27.129	0.462	0.462	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.003	0.012	30.240	0.417	0.417	0.000	0.000	0.000	0.000
22	A	22	PHE	0	0.002	-0.007	30.016	0.371	0.371	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.013	0.006	33.434	0.341	0.341	0.000	0.000	0.000	0.000
24	A	24	TRP	0	-0.020	-0.009	34.523	0.309	0.309	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.019	-0.011	36.206	0.277	0.277	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.031	0.004	37.834	0.238	0.238	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.785	0.907	39.368	8.060	8.060	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.819	-0.923	40.986	-7.253	-7.253	0.000	0.000	0.000	0.000
29	A	29	ALA	0	-0.043	0.006	42.613	0.163	0.163	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.118	0.060	44.653	0.084	0.084	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.022	-0.031	46.787	-0.116	-0.116	0.000	0.000	0.000	0.000
32	A	32	GLY	0	-0.023	-0.001	48.200	-0.023	-0.023	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.760	-0.887	43.796	-7.321	-7.321	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.829	0.923	42.100	7.241	7.241	0.000	0.000	0.000	0.000
35	A	35	ARG	1	1.000	0.988	41.518	6.819	6.819	0.000	0.000	0.000	0.000
36	A	36	TYR	0	-0.025	0.005	40.172	-0.168	-0.168	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.033	0.003	37.609	-0.323	-0.323	0.000	0.000	0.000	0.000
38	A	38	VAL	0	-0.003	0.000	36.415	-0.291	-0.291	0.000	0.000	0.000	0.000
39	A	39	THR	0	-0.023	-0.021	36.116	-0.230	-0.230	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.031	-0.003	33.542	-0.294	-0.294	0.000	0.000	0.000	0.000
41	A	41	VAL	0	-0.004	0.001	31.954	-0.390	-0.390	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.001	0.007	31.357	-0.327	-0.327	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.035	-0.019	29.733	-0.387	-0.387	0.000	0.000	0.000	0.000
44	A	44	SER	0	0.007	-0.025	27.290	-0.279	-0.279	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.032	0.021	26.436	-0.555	-0.555	0.000	0.000	0.000	0.000
46	A	46	ILE	0	-0.028	-0.021	26.783	-0.412	-0.412	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.049	0.024	24.161	-0.457	-0.457	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.023	-0.013	22.477	-0.841	-0.841	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.008	0.005	21.617	-0.804	-0.804	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.007	0.009	21.332	-0.683	-0.683	0.000	0.000	0.000	0.000
51	A	51	TYR	0	-0.044	-0.054	17.093	-1.411	-1.411	0.000	0.000	0.000	0.000
52	A	52	VAL	0	0.016	0.004	16.969	-1.406	-1.406	0.000	0.000	0.000	0.000
53	A	53	VAL	0	-0.030	-0.013	16.763	-0.980	-0.980	0.000	0.000	0.000	0.000
54	A	54	MET	0	-0.033	-0.003	15.236	-0.796	-0.796	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.021	0.000	12.836	-1.992	-1.992	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.052	-0.024	11.952	-2.135	-2.135	0.000	0.000	0.000	0.000
57	A	57	GLY	0	-0.016	0.005	11.968	-0.242	-0.242	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.014	-0.004	12.576	0.809	0.809	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.020	-0.004	16.239	0.091	0.091	0.000	0.000	0.000	0.000
60	A	60	TRP	0	-0.059	-0.045	8.485	-0.814	-0.814	0.000	0.000	0.000	0.000
61	A	61	VAL	0	0.041	0.010	15.431	0.324	0.324	0.000	0.000	0.000	0.000
62	A	62	PRO	0	-0.021	-0.010	13.859	0.078	0.078	0.000	0.000	0.000	0.000
63	A	63	VAL	0	0.021	0.020	16.237	0.574	0.574	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.030	0.001	18.831	-0.370	-0.370	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.927	-0.955	16.726	-13.891	-13.891	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.820	0.924	16.013	13.748	13.748	0.000	0.000	0.000	0.000
67	A	67	THR	0	-0.071	-0.047	12.551	-1.074	-1.074	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.007	0.021	15.486	-0.172	-0.172	0.000	0.000	0.000	0.000
69	A	69	PHE	0	0.010	-0.010	12.423	-0.461	-0.461	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.052	0.025	17.782	0.646	0.646	0.000	0.000	0.000	0.000
71	A	71	PRO	0	0.009	-0.005	18.740	0.682	0.682	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.867	0.922	16.697	17.350	17.350	0.000	0.000	0.000	0.000
73	A	73	TYR	0	0.014	0.008	21.151	0.325	0.325	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.006	0.002	24.364	0.562	0.562	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.782	-0.885	24.084	-12.378	-12.378	0.000	0.000	0.000	0.000
76	A	76	TRP	0	-0.002	-0.008	22.646	0.572	0.572	0.000	0.000	0.000	0.000
77	A	77	ILE	0	-0.003	0.009	27.645	0.487	0.487	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.022	-0.002	28.847	0.454	0.454	0.000	0.000	0.000	0.000
79	A	79	THR	0	-0.048	-0.047	27.646	0.411	0.411	0.000	0.000	0.000	0.000
80	A	80	THR	0	0.002	-0.012	29.615	0.385	0.385	0.000	0.000	0.000	0.000
81	A	81	PRO	0	0.028	0.015	32.199	0.318	0.318	0.000	0.000	0.000	0.000
82	A	82	LEU	0	0.017	0.006	32.808	0.314	0.314	0.000	0.000	0.000	0.000
83	A	83	ILE	0	0.024	0.013	30.510	0.218	0.218	0.000	0.000	0.000	0.000
84	A	84	VAL	0	0.007	-0.001	35.083	0.262	0.262	0.000	0.000	0.000	0.000
85	A	85	TYR	0	-0.011	0.000	38.045	0.288	0.288	0.000	0.000	0.000	0.000
86	A	86	PHE	0	0.010	0.000	37.493	0.235	0.235	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.012	-0.010	36.753	0.229	0.229	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.051	0.016	40.553	0.213	0.213	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.022	-0.005	41.758	0.249	0.249	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.046	-0.008	40.923	0.184	0.184	0.000	0.000	0.000	0.000
91	A	91	ALA	0	0.008	-0.005	44.663	0.169	0.169	0.000	0.000	0.000	0.000
92	A	92	GLY	0	-0.063	-0.015	46.608	0.169	0.169	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.018	0.007	44.932	0.095	0.095	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.779	-0.878	48.706	-6.321	-6.321	0.000	0.000	0.000	0.000
95	A	95	SER	0	-0.005	-0.036	48.132	-0.163	-0.163	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.897	0.966	47.945	6.321	6.321	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.850	-0.936	48.019	-6.581	-6.581	0.000	0.000	0.000	0.000
98	A	98	PHE	0	-0.001	-0.006	42.988	-0.219	-0.219	0.000	0.000	0.000	0.000
99	A	99	GLY	0	0.018	0.012	43.469	-0.196	-0.196	0.000	0.000	0.000	0.000
100	A	100	ILE	0	-0.047	-0.001	43.879	-0.136	-0.136	0.000	0.000	0.000	0.000
101	A	101	VAL	0	0.043	0.011	41.197	-0.181	-0.181	0.000	0.000	0.000	0.000
102	A	102	ILE	0	0.003	0.005	38.641	-0.277	-0.277	0.000	0.000	0.000	0.000
103	A	103	THR	0	-0.023	-0.009	38.695	-0.243	-0.243	0.000	0.000	0.000	0.000
104	A	104	LEU	0	-0.020	-0.013	39.090	-0.174	-0.174	0.000	0.000	0.000	0.000
105	A	105	ASN	0	0.031	-0.005	33.554	-0.248	-0.248	0.000	0.000	0.000	0.000
106	A	106	THR	0	-0.028	-0.029	34.495	-0.369	-0.369	0.000	0.000	0.000	0.000
107	A	107	VAL	0	-0.013	-0.003	34.591	-0.232	-0.232	0.000	0.000	0.000	0.000
108	A	108	VAL	0	-0.035	-0.010	31.578	-0.205	-0.205	0.000	0.000	0.000	0.000
109	A	109	MET	0	-0.015	-0.001	29.094	-0.467	-0.467	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.015	-0.010	29.727	-0.387	-0.387	0.000	0.000	0.000	0.000
111	A	111	ALA	0	-0.012	0.011	30.940	-0.181	-0.181	0.000	0.000	0.000	0.000
112	A	112	GLY	0	0.011	0.006	28.183	-0.211	-0.211	0.000	0.000	0.000	0.000
113	A	113	PHE	0	-0.008	-0.013	24.509	-0.516	-0.516	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.014	0.006	26.329	-0.332	-0.332	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.045	0.005	27.776	-0.139	-0.139	0.000	0.000	0.000	0.000
116	A	116	ALA	0	-0.047	-0.021	22.640	-0.262	-0.262	0.000	0.000	0.000	0.000
117	A	117	MET	0	-0.044	-0.020	21.151	-0.767	-0.767	0.000	0.000	0.000	0.000
118	A	118	VAL	0	0.004	0.022	24.724	0.100	0.100	0.000	0.000	0.000	0.000
119	A	119	PRO	0	-0.002	-0.010	24.532	-0.135	-0.135	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.030	0.023	26.366	0.406	0.406	0.000	0.000	0.000	0.000
121	A	121	ILE	0	0.015	-0.010	28.634	-0.269	-0.269	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.886	-0.935	31.125	-9.354	-9.354	0.000	0.000	0.000	0.000
123	A	123	ARG	1	0.830	0.903	24.489	12.198	12.198	0.000	0.000	0.000	0.000
124	A	124	TYR	0	0.010	-0.004	26.848	-0.184	-0.184	0.000	0.000	0.000	0.000
125	A	125	ALA	0	0.000	0.012	31.702	0.191	0.191	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.008	-0.001	30.924	0.136	0.136	0.000	0.000	0.000	0.000
127	A	127	PHE	0	0.017	0.003	28.729	0.119	0.119	0.000	0.000	0.000	0.000
128	A	128	GLY	0	0.014	0.006	31.793	0.100	0.100	0.000	0.000	0.000	0.000
129	A	129	MET	0	-0.009	-0.002	35.241	0.267	0.267	0.000	0.000	0.000	0.000
130	A	130	GLY	0	0.038	0.009	33.349	0.137	0.137	0.000	0.000	0.000	0.000
131	A	131	ALA	0	-0.003	-0.004	33.858	0.070	0.070	0.000	0.000	0.000	0.000
132	A	132	VAL	0	0.003	-0.002	35.167	0.158	0.158	0.000	0.000	0.000	0.000
133	A	133	ALA	0	0.001	0.006	36.871	0.181	0.181	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.005	-0.001	34.115	0.087	0.087	0.000	0.000	0.000	0.000
135	A	135	LEU	0	0.000	0.000	36.635	0.114	0.114	0.000	0.000	0.000	0.000
136	A	136	GLY	0	0.017	0.015	39.433	0.183	0.183	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.010	-0.014	36.180	0.157	0.157	0.000	0.000	0.000	0.000
138	A	138	VAL	0	0.002	-0.003	37.281	0.085	0.085	0.000	0.000	0.000	0.000
139	A	139	TYR	0	-0.001	0.005	40.024	0.147	0.147	0.000	0.000	0.000	0.000
140	A	140	TYR	0	0.024	0.002	43.091	0.136	0.136	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.034	0.013	38.040	0.090	0.090	0.000	0.000	0.000	0.000
142	A	142	VAL	0	-0.032	-0.018	41.595	0.063	0.063	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.040	0.030	44.173	0.131	0.131	0.000	0.000	0.000	0.000
144	A	144	PRO	0	0.050	0.028	47.366	-0.026	-0.026	0.000	0.000	0.000	0.000
145	A	145	MET	0	-0.020	0.007	41.695	0.026	0.026	0.000	0.000	0.000	0.000
146	A	146	THR	0	0.007	0.008	45.384	-0.060	-0.060	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.945	-0.959	47.303	-6.133	-6.133	0.000	0.000	0.000	0.000
148	A	148	SER	0	0.016	-0.004	49.126	0.136	0.136	0.000	0.000	0.000	0.000
149	A	149	ALA	0	0.022	0.004	46.650	0.059	0.059	0.000	0.000	0.000	0.000
150	A	150	SER	0	-0.121	-0.072	48.746	0.004	0.004	0.000	0.000	0.000	0.000
151	A	151	GLN	0	-0.016	0.013	51.738	0.190	0.190	0.000	0.000	0.000	0.000
152	A	152	ARG	1	0.823	0.929	47.734	6.655	6.655	0.000	0.000	0.000	0.000
153	A	153	SER	0	0.014	-0.012	50.259	0.065	0.065	0.000	0.000	0.000	0.000
154	A	154	SER	0	0.030	0.005	50.207	-0.093	-0.093	0.000	0.000	0.000	0.000
155	A	155	GLY	0	-0.005	-0.012	47.304	-0.137	-0.137	0.000	0.000	0.000	0.000
156	A	156	ILE	0	-0.006	0.002	45.766	-0.220	-0.220	0.000	0.000	0.000	0.000
157	A	157	LYS	1	0.897	0.949	45.450	6.357	6.357	0.000	0.000	0.000	0.000
158	A	158	SER	0	0.001	-0.003	45.022	-0.217	-0.217	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.020	-0.015	39.190	-0.188	-0.188	0.000	0.000	0.000	0.000
160	A	160	TYR	0	-0.010	-0.018	40.799	-0.254	-0.254	0.000	0.000	0.000	0.000
161	A	161	VAL	0	-0.006	-0.008	41.166	-0.176	-0.176	0.000	0.000	0.000	0.000
162	A	162	ARG	1	0.897	0.963	37.763	7.624	7.624	0.000	0.000	0.000	0.000
163	A	163	LEU	0	0.024	0.013	35.473	-0.238	-0.238	0.000	0.000	0.000	0.000
164	A	164	ARG	1	0.873	0.940	36.419	7.266	7.266	0.000	0.000	0.000	0.000
165	A	165	ASN	0	-0.005	-0.002	37.611	-0.058	-0.058	0.000	0.000	0.000	0.000
166	A	166	LEU	0	-0.017	0.003	31.091	-0.171	-0.171	0.000	0.000	0.000	0.000
167	A	167	THR	0	0.002	-0.016	32.679	-0.356	-0.356	0.000	0.000	0.000	0.000
168	A	168	VAL	0	-0.013	-0.013	33.313	-0.218	-0.218	0.000	0.000	0.000	0.000
169	A	169	ILE	0	-0.021	-0.010	32.301	-0.110	-0.110	0.000	0.000	0.000	0.000
170	A	170	LEU	0	0.009	0.001	28.242	-0.259	-0.259	0.000	0.000	0.000	0.000
171	A	171	TRP	0	-0.012	-0.014	29.025	-0.318	-0.318	0.000	0.000	0.000	0.000
172	A	172	ALA	0	0.010	0.009	30.263	-0.129	-0.129	0.000	0.000	0.000	0.000
173	A	173	ILE	0	-0.022	-0.011	25.611	-0.082	-0.082	0.000	0.000	0.000	0.000
174	A	174	TYR	0	0.003	-0.021	24.600	-0.241	-0.241	0.000	0.000	0.000	0.000
175	A	175	PRO	0	-0.005	0.004	25.465	-0.421	-0.421	0.000	0.000	0.000	0.000
176	A	176	PHE	0	0.026	0.009	26.870	-0.066	-0.066	0.000	0.000	0.000	0.000
177	A	177	ILE	0	0.011	0.011	20.525	-0.307	-0.307	0.000	0.000	0.000	0.000
178	A	178	TRP	0	-0.075	-0.034	22.095	-0.522	-0.522	0.000	0.000	0.000	0.000
179	A	179	LEU	0	0.001	-0.005	23.631	-0.190	-0.190	0.000	0.000	0.000	0.000
180	A	180	LEU	0	0.016	0.009	22.637	-0.056	-0.056	0.000	0.000	0.000	0.000
181	A	181	GLY	0	0.032	0.028	19.186	-0.537	-0.537	0.000	0.000	0.000	0.000
182	A	182	PRO	0	-0.011	-0.010	16.156	0.498	0.498	0.000	0.000	0.000	0.000
183	A	183	PRO	0	0.006	0.017	18.852	0.270	0.270	0.000	0.000	0.000	0.000
184	A	184	GLY	0	0.039	0.040	22.370	0.457	0.457	0.000	0.000	0.000	0.000
185	A	185	VAL	0	-0.026	-0.023	23.346	-0.085	-0.085	0.000	0.000	0.000	0.000
186	A	186	ALA	0	-0.055	-0.013	18.040	-0.188	-0.188	0.000	0.000	0.000	0.000
187	A	187	LEU	0	0.018	0.015	18.481	-0.511	-0.511	0.000	0.000	0.000	0.000
188	A	188	LEU	0	-0.049	-0.019	17.484	-0.606	-0.606	0.000	0.000	0.000	0.000
189	A	189	THR	0	0.059	0.015	12.148	-0.133	-0.133	0.000	0.000	0.000	0.000
190	A	190	PRO	0	0.087	0.020	11.326	0.161	0.161	0.000	0.000	0.000	0.000
191	A	191	THR	0	-0.020	-0.013	8.770	-0.324	-0.324	0.000	0.000	0.000	0.000
192	A	192	VAL	0	0.005	0.014	11.289	0.372	0.372	0.000	0.000	0.000	0.000
193	A	193	ASP	-1	-0.792	-0.876	14.673	-16.574	-16.574	0.000	0.000	0.000	0.000
194	A	194	VAL	0	-0.002	-0.001	13.005	0.863	0.863	0.000	0.000	0.000	0.000
195	A	195	ALA	0	-0.015	-0.001	13.689	0.625	0.625	0.000	0.000	0.000	0.000
196	A	196	LEU	0	-0.010	-0.007	15.455	0.959	0.959	0.000	0.000	0.000	0.000
197	A	197	ILE	0	-0.001	0.000	18.630	0.838	0.838	0.000	0.000	0.000	0.000
198	A	198	VAL	0	0.010	0.012	15.591	0.679	0.679	0.000	0.000	0.000	0.000
199	A	199	TYR	0	-0.022	-0.009	18.837	0.772	0.772	0.000	0.000	0.000	0.000
200	A	200	LEU	0	0.041	0.012	20.932	0.686	0.686	0.000	0.000	0.000	0.000
201	A	201	ASP	-1	-0.714	-0.806	21.956	-13.174	-13.174	0.000	0.000	0.000	0.000
202	A	202	LEU	0	-0.015	-0.005	19.825	0.567	0.567	0.000	0.000	0.000	0.000
203	A	203	VAL	0	-0.009	-0.006	23.925	0.599	0.599	0.000	0.000	0.000	0.000
204	A	204	THR	0	-0.050	-0.049	26.749	0.542	0.542	0.000	0.000	0.000	0.000
205	A	205	LYS	1	0.820	0.927	25.356	12.651	12.651	0.000	0.000	0.000	0.000
206	A	206	VAL	0	-0.001	-0.002	25.314	0.389	0.389	0.000	0.000	0.000	0.000
207	A	207	GLY	0	0.004	-0.001	27.968	0.337	0.337	0.000	0.000	0.000	0.000
208	A	208	PHE	0	0.011	-0.002	29.700	0.420	0.420	0.000	0.000	0.000	0.000
209	A	209	GLY	0	0.044	0.016	31.608	0.338	0.338	0.000	0.000	0.000	0.000
210	A	210	PHE	0	-0.002	-0.018	28.604	0.277	0.277	0.000	0.000	0.000	0.000
211	A	211	ILE	0	-0.016	-0.003	33.410	0.301	0.301	0.000	0.000	0.000	0.000
212	A	212	ALA	0	-0.013	-0.010	35.849	0.297	0.297	0.000	0.000	0.000	0.000
213	A	213	LEU	0	-0.050	-0.031	34.412	0.221	0.221	0.000	0.000	0.000	0.000
214	A	214	ASP	-1	-0.974	-0.971	37.373	-7.959	-7.959	0.000	0.000	0.000	0.000
215	A	215	ALA	0	0.001	-0.004	39.118	0.228	0.228	0.000	0.000	0.000	0.000
216	A	216	ALA	0	0.006	0.003	41.193	0.230	0.230	0.000	0.000	0.000	0.000
217	A	217	ALA	0	-0.016	-0.006	42.978	0.169	0.169	0.000	0.000	0.000	0.000
218	A	218	THR	0	0.007	-0.005	45.015	0.184	0.184	0.000	0.000	0.000	0.000
219	A	219	LEU	0	-0.043	-0.028	43.719	0.138	0.138	0.000	0.000	0.000	0.000
220	A	220	ARG	1	0.883	0.959	43.665	7.209	7.209	0.000	0.000	0.000	0.000
221	A	221	ALA	0	0.059	0.042	49.333	0.139	0.139	0.000	0.000	0.000	0.000
222	A	222	GLU	-1	-0.844	-0.900	49.872	-6.317	-6.317	0.000	0.000	0.000	0.000
223	A	223	HIS	0	-0.081	-0.040	50.898	0.208	0.208	0.000	0.000	0.000	0.000
224	A	224	GLY	0	-0.055	-0.018	54.491	0.107	0.107	0.000	0.000	0.000	0.000
225	A	225	GLU	-2	-1.868	-1.937	50.886	-12.531	-12.531	0.000	0.000	0.000	0.000

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