FMO DATABASE

FMODB ID: VV311

Calculation Name: 1XT8-A-Xray547

Preferred Name:

Target Type:

Ligand Name: glycerol

Ligand 3-letter code: GOL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1XT8

Chain ID: A

ChEMBL ID:

UniProt ID: Q0P9S0

Base Structure: X-ray

Registration Date: 2025-10-03

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	248
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3259855.175253
FMO2-HF: Nuclear repulsion	3163562.187826
FMO2-HF: Total energy	-96292.987426
FMO2-MP2: Total energy	-96578.502285

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:10:LEU)

Summations of interaction energy for fragment #1(A:10:LEU)

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.
-46.788	-38.834	3.834	-3.867	-7.921	-0.036

Interaction energy analysis for fragmet #1(A:10:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.823 / q_NPA : 0.911

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	12	SER	0	0.025	-0.033	2.690	-8.841	-6.154	0.818	-1.614	-1.891	-0.012
4	A	13	LEU	0	0.042	0.038	5.391	1.436	1.574	-0.001	-0.005	-0.132	0.000
5	A	14	ASP	-1	-0.798	-0.901	2.795	-41.494	-40.408	0.230	-0.326	-0.990	-0.003
6	A	15	LYS	1	0.883	0.946	2.714	37.927	40.335	0.857	-0.861	-2.404	-0.005
7	A	16	ILE	0	0.006	0.008	3.480	4.410	4.390	0.038	0.180	-0.197	0.000
9	A	18	GLN	0	-0.037	-0.030	2.560	-2.120	-0.465	1.892	-1.241	-2.307	-0.016
8	A	17	LYS	1	0.913	0.945	6.022	32.843	32.843	0.000	0.000	0.000	0.000
10	A	19	ASN	0	-0.057	-0.023	5.718	0.686	0.686	0.000	0.000	0.000	0.000
11	A	20	GLY	0	-0.009	0.013	8.193	1.930	1.930	0.000	0.000	0.000	0.000
12	A	21	VAL	0	-0.039	-0.023	10.606	1.708	1.708	0.000	0.000	0.000	0.000
13	A	22	VAL	0	-0.002	0.006	10.979	-1.928	-1.928	0.000	0.000	0.000	0.000
14	A	23	ARG	1	0.877	0.937	10.580	22.682	22.682	0.000	0.000	0.000	0.000
15	A	24	ILE	0	0.015	0.008	15.051	-0.602	-0.602	0.000	0.000	0.000	0.000
16	A	25	GLY	0	0.024	0.016	17.967	0.695	0.695	0.000	0.000	0.000	0.000
17	A	26	VAL	0	-0.012	-0.023	20.343	0.099	0.099	0.000	0.000	0.000	0.000
18	A	27	PHE	0	0.028	0.004	23.897	0.078	0.078	0.000	0.000	0.000	0.000
19	A	28	GLY	0	0.035	0.019	27.497	-0.063	-0.063	0.000	0.000	0.000	0.000
20	A	29	ASP	-1	-0.793	-0.871	29.506	-9.300	-9.300	0.000	0.000	0.000	0.000
21	A	30	LYS	1	0.796	0.886	30.909	10.195	10.195	0.000	0.000	0.000	0.000
22	A	31	PRO	0	0.003	0.028	32.407	-0.196	-0.196	0.000	0.000	0.000	0.000
23	A	32	PRO	0	0.029	0.002	34.421	0.137	0.137	0.000	0.000	0.000	0.000
24	A	33	PHE	0	0.005	-0.015	29.912	-0.173	-0.173	0.000	0.000	0.000	0.000
25	A	34	GLY	0	0.043	0.013	28.201	-0.347	-0.347	0.000	0.000	0.000	0.000
26	A	35	TYR	0	-0.052	-0.019	29.043	0.158	0.158	0.000	0.000	0.000	0.000
27	A	36	VAL	0	0.027	0.013	28.684	-0.329	-0.329	0.000	0.000	0.000	0.000
28	A	37	ASP	-1	-0.763	-0.870	31.199	-8.934	-8.934	0.000	0.000	0.000	0.000
29	A	38	GLU	-1	-0.850	-0.927	34.012	-7.721	-7.721	0.000	0.000	0.000	0.000
30	A	39	LYS	1	0.765	0.867	34.065	7.978	7.978	0.000	0.000	0.000	0.000
31	A	40	GLY	0	0.000	0.015	31.776	-0.071	-0.071	0.000	0.000	0.000	0.000
32	A	41	ASN	0	-0.070	-0.035	28.695	-0.564	-0.564	0.000	0.000	0.000	0.000
33	A	42	ASN	0	-0.012	-0.013	25.303	0.071	0.071	0.000	0.000	0.000	0.000
34	A	43	GLN	0	-0.021	-0.022	27.691	-0.199	-0.199	0.000	0.000	0.000	0.000
35	A	44	GLY	0	0.054	0.020	29.411	-0.078	-0.078	0.000	0.000	0.000	0.000
36	A	45	TYR	0	-0.030	-0.027	28.520	-0.280	-0.280	0.000	0.000	0.000	0.000
37	A	46	ASP	-1	-0.773	-0.879	25.019	-11.650	-11.650	0.000	0.000	0.000	0.000
38	A	47	ILE	0	-0.049	-0.022	23.933	-0.668	-0.668	0.000	0.000	0.000	0.000
39	A	48	ALA	0	0.043	0.030	24.000	-0.397	-0.397	0.000	0.000	0.000	0.000
40	A	49	LEU	0	0.024	0.016	21.325	-0.339	-0.339	0.000	0.000	0.000	0.000
41	A	50	ALA	0	0.002	-0.008	19.818	-0.666	-0.666	0.000	0.000	0.000	0.000
42	A	51	LYS	1	0.884	0.937	19.194	10.693	10.693	0.000	0.000	0.000	0.000
43	A	52	ARG	1	0.800	0.894	20.185	13.051	13.051	0.000	0.000	0.000	0.000
44	A	53	ILE	0	0.030	0.010	15.447	-0.400	-0.400	0.000	0.000	0.000	0.000
45	A	54	ALA	0	0.012	0.007	15.498	-0.826	-0.826	0.000	0.000	0.000	0.000
46	A	55	LYS	1	0.913	0.964	16.167	12.328	12.328	0.000	0.000	0.000	0.000
47	A	56	GLU	-1	-0.783	-0.859	16.595	-14.534	-14.534	0.000	0.000	0.000	0.000
48	A	57	LEU	0	-0.071	-0.025	10.654	-0.771	-0.771	0.000	0.000	0.000	0.000
49	A	58	PHE	0	-0.041	-0.024	9.972	-0.868	-0.868	0.000	0.000	0.000	0.000
50	A	59	GLY	0	-0.001	0.017	14.556	0.558	0.558	0.000	0.000	0.000	0.000
51	A	60	ASP	-1	-0.834	-0.922	17.755	-12.599	-12.599	0.000	0.000	0.000	0.000
52	A	61	GLU	-1	-0.839	-0.913	18.351	-12.279	-12.279	0.000	0.000	0.000	0.000
53	A	62	ASN	0	-0.076	-0.043	20.440	0.071	0.071	0.000	0.000	0.000	0.000
54	A	63	LYS	1	0.855	0.923	14.939	14.753	14.753	0.000	0.000	0.000	0.000
55	A	64	VAL	0	0.043	0.020	15.277	-1.227	-1.227	0.000	0.000	0.000	0.000
56	A	65	GLN	0	-0.020	0.001	15.890	-0.348	-0.348	0.000	0.000	0.000	0.000
57	A	66	PHE	0	0.025	0.001	17.912	-0.520	-0.520	0.000	0.000	0.000	0.000
58	A	67	VAL	0	-0.036	-0.012	17.966	0.200	0.200	0.000	0.000	0.000	0.000
59	A	68	LEU	0	0.009	0.004	21.094	0.080	0.080	0.000	0.000	0.000	0.000
60	A	69	VAL	0	-0.039	-0.018	22.191	-0.296	-0.296	0.000	0.000	0.000	0.000
61	A	70	GLU	-1	-0.772	-0.859	24.822	-11.200	-11.200	0.000	0.000	0.000	0.000
62	A	71	ALA	0	0.010	-0.012	26.671	-0.412	-0.412	0.000	0.000	0.000	0.000
63	A	72	ALA	0	0.012	0.012	27.621	-0.265	-0.265	0.000	0.000	0.000	0.000
64	A	73	ASN	0	-0.042	-0.031	24.071	-0.339	-0.339	0.000	0.000	0.000	0.000
65	A	74	ARG	1	0.808	0.908	22.101	10.981	10.981	0.000	0.000	0.000	0.000
66	A	75	VAL	0	0.046	0.027	20.344	-0.725	-0.725	0.000	0.000	0.000	0.000
67	A	76	GLU	-1	-0.788	-0.898	19.192	-15.739	-15.739	0.000	0.000	0.000	0.000
68	A	77	PHE	0	-0.012	0.013	18.668	-0.867	-0.867	0.000	0.000	0.000	0.000
69	A	78	LEU	0	0.021	0.028	14.841	-0.926	-0.926	0.000	0.000	0.000	0.000
70	A	79	LYS	1	0.822	0.905	14.283	13.355	13.355	0.000	0.000	0.000	0.000
71	A	80	SER	0	-0.070	-0.065	14.735	-1.015	-1.015	0.000	0.000	0.000	0.000
72	A	81	ASN	0	-0.008	0.000	11.225	-1.909	-1.909	0.000	0.000	0.000	0.000
73	A	82	LYS	1	0.907	0.965	13.260	15.275	15.275	0.000	0.000	0.000	0.000
74	A	83	VAL	0	-0.039	-0.031	15.088	0.611	0.611	0.000	0.000	0.000	0.000
75	A	84	ASP	-1	-0.850	-0.910	10.118	-26.525	-26.525	0.000	0.000	0.000	0.000
76	A	85	ILE	0	-0.004	-0.008	12.505	-0.497	-0.497	0.000	0.000	0.000	0.000
77	A	86	ILE	0	-0.072	-0.017	15.618	0.801	0.801	0.000	0.000	0.000	0.000
78	A	87	LEU	0	0.066	0.014	19.302	-0.094	-0.094	0.000	0.000	0.000	0.000
79	A	88	ALA	0	-0.015	0.025	21.991	0.604	0.604	0.000	0.000	0.000	0.000
80	A	89	ASN	0	-0.024	-0.022	24.743	0.452	0.452	0.000	0.000	0.000	0.000
81	A	90	PHE	0	0.018	0.000	21.842	0.401	0.401	0.000	0.000	0.000	0.000
82	A	91	THR	0	0.045	0.022	25.786	-0.286	-0.286	0.000	0.000	0.000	0.000
83	A	92	GLN	0	0.013	0.022	24.718	-0.590	-0.590	0.000	0.000	0.000	0.000
84	A	93	THR	0	0.000	-0.008	26.695	0.314	0.314	0.000	0.000	0.000	0.000
85	A	94	PRO	0	0.044	0.017	26.669	-0.509	-0.509	0.000	0.000	0.000	0.000
86	A	95	GLN	0	0.087	0.036	26.364	-0.540	-0.540	0.000	0.000	0.000	0.000
87	A	96	ARG	1	0.835	0.925	24.161	11.003	11.003	0.000	0.000	0.000	0.000
88	A	97	ALA	0	0.039	0.025	22.324	-0.686	-0.686	0.000	0.000	0.000	0.000
89	A	98	GLU	-1	-0.928	-0.968	21.722	-12.604	-12.604	0.000	0.000	0.000	0.000
90	A	99	GLN	0	-0.064	-0.022	20.928	-0.790	-0.790	0.000	0.000	0.000	0.000
91	A	100	VAL	0	-0.058	-0.029	17.782	-0.894	-0.894	0.000	0.000	0.000	0.000
92	A	101	ASP	-1	-0.801	-0.896	15.532	-18.911	-18.911	0.000	0.000	0.000	0.000
93	A	102	PHE	0	0.014	-0.004	17.705	-0.248	-0.248	0.000	0.000	0.000	0.000
94	A	103	CYS	0	-0.088	-0.022	16.509	-0.720	-0.720	0.000	0.000	0.000	0.000
95	A	104	SER	0	0.015	-0.007	19.420	0.690	0.690	0.000	0.000	0.000	0.000
96	A	105	PRO	0	-0.024	-0.017	22.472	-0.141	-0.141	0.000	0.000	0.000	0.000
97	A	106	TYR	0	0.021	-0.022	23.936	0.010	0.010	0.000	0.000	0.000	0.000
98	A	107	MET	0	-0.042	0.013	26.946	0.334	0.334	0.000	0.000	0.000	0.000
99	A	108	LYS	1	0.888	0.944	30.062	8.638	8.638	0.000	0.000	0.000	0.000
100	A	109	VAL	0	-0.067	-0.034	31.790	0.062	0.062	0.000	0.000	0.000	0.000
101	A	110	ALA	0	0.070	0.048	34.405	0.021	0.021	0.000	0.000	0.000	0.000
102	A	111	LEU	0	-0.013	0.002	35.958	-0.073	-0.073	0.000	0.000	0.000	0.000
103	A	112	GLY	0	0.041	0.013	38.799	0.170	0.170	0.000	0.000	0.000	0.000
104	A	113	VAL	0	-0.049	-0.019	41.703	-0.120	-0.120	0.000	0.000	0.000	0.000
105	A	114	ALA	0	0.037	0.030	44.142	0.135	0.135	0.000	0.000	0.000	0.000
106	A	115	VAL	0	-0.011	-0.013	45.668	-0.016	-0.016	0.000	0.000	0.000	0.000
107	A	116	PRO	0	0.069	0.034	49.097	-0.014	-0.014	0.000	0.000	0.000	0.000
108	A	117	LYS	1	0.887	0.933	51.823	5.791	5.791	0.000	0.000	0.000	0.000
109	A	118	ASP	-1	-0.900	-0.956	53.961	-5.670	-5.670	0.000	0.000	0.000	0.000
110	A	119	SER	0	-0.012	0.007	52.711	0.100	0.100	0.000	0.000	0.000	0.000
111	A	120	ASN	0	-0.003	-0.015	55.166	0.000	0.000	0.000	0.000	0.000	0.000
112	A	121	ILE	0	-0.028	0.001	50.081	0.013	0.013	0.000	0.000	0.000	0.000
113	A	122	THR	0	-0.046	-0.026	51.670	-0.057	-0.057	0.000	0.000	0.000	0.000
114	A	123	SER	0	-0.034	-0.024	50.092	-0.104	-0.104	0.000	0.000	0.000	0.000
115	A	124	VAL	0	0.022	-0.015	45.925	-0.014	-0.014	0.000	0.000	0.000	0.000
116	A	125	GLU	-1	-0.856	-0.916	49.068	-6.062	-6.062	0.000	0.000	0.000	0.000
117	A	126	ASP	-1	-0.784	-0.890	52.662	-5.913	-5.913	0.000	0.000	0.000	0.000
118	A	127	LEU	0	-0.055	-0.044	46.631	0.018	0.018	0.000	0.000	0.000	0.000
119	A	128	LYS	1	0.857	0.943	50.247	6.092	6.092	0.000	0.000	0.000	0.000
120	A	129	ASP	-1	-0.910	-0.947	51.640	-5.895	-5.895	0.000	0.000	0.000	0.000
121	A	130	LYS	1	0.848	0.934	50.268	6.029	6.029	0.000	0.000	0.000	0.000
122	A	131	THR	0	-0.017	-0.002	47.051	-0.083	-0.083	0.000	0.000	0.000	0.000
123	A	132	LEU	0	-0.013	0.000	43.032	0.018	0.018	0.000	0.000	0.000	0.000
124	A	133	LEU	0	-0.022	-0.011	42.651	-0.133	-0.133	0.000	0.000	0.000	0.000
125	A	134	LEU	0	0.011	-0.002	37.986	-0.058	-0.058	0.000	0.000	0.000	0.000
126	A	135	ASN	0	-0.001	0.000	32.857	-0.188	-0.188	0.000	0.000	0.000	0.000
127	A	136	LYS	1	0.857	0.917	33.180	8.966	8.966	0.000	0.000	0.000	0.000
128	A	137	GLY	0	0.005	-0.007	30.557	-0.312	-0.312	0.000	0.000	0.000	0.000
129	A	138	THR	0	-0.054	-0.040	30.303	-0.282	-0.282	0.000	0.000	0.000	0.000
130	A	139	THR	0	0.003	-0.013	31.148	-0.092	-0.092	0.000	0.000	0.000	0.000
131	A	140	ALA	0	0.052	0.038	33.384	0.161	0.161	0.000	0.000	0.000	0.000
132	A	141	ASP	-1	-0.768	-0.869	34.595	-8.716	-8.716	0.000	0.000	0.000	0.000
133	A	142	ALA	0	0.015	0.021	33.029	0.160	0.160	0.000	0.000	0.000	0.000
134	A	143	TYR	0	0.016	0.009	35.187	0.163	0.163	0.000	0.000	0.000	0.000
135	A	144	PHE	0	0.062	0.008	37.952	0.203	0.203	0.000	0.000	0.000	0.000
136	A	145	THR	0	-0.044	-0.028	37.755	0.230	0.230	0.000	0.000	0.000	0.000
137	A	146	GLN	0	-0.054	-0.030	34.897	-0.117	-0.117	0.000	0.000	0.000	0.000
138	A	147	ASN	0	-0.082	-0.041	39.332	0.174	0.174	0.000	0.000	0.000	0.000
139	A	148	TYR	0	-0.029	-0.014	42.539	0.254	0.254	0.000	0.000	0.000	0.000
140	A	149	PRO	0	0.028	0.022	42.921	0.072	0.072	0.000	0.000	0.000	0.000
141	A	150	ASN	0	-0.031	-0.023	44.246	-0.068	-0.068	0.000	0.000	0.000	0.000
142	A	151	ILE	0	-0.002	0.019	46.023	0.127	0.127	0.000	0.000	0.000	0.000
143	A	152	LYS	1	0.918	0.964	45.802	6.315	6.315	0.000	0.000	0.000	0.000
144	A	153	THR	0	0.009	0.000	42.046	-0.065	-0.065	0.000	0.000	0.000	0.000
145	A	154	LEU	0	-0.072	-0.028	42.819	0.065	0.065	0.000	0.000	0.000	0.000
146	A	155	LYS	1	0.841	0.907	37.455	8.289	8.289	0.000	0.000	0.000	0.000
147	A	156	TYR	0	0.017	0.006	37.475	0.042	0.042	0.000	0.000	0.000	0.000
148	A	157	ASP	-1	-0.802	-0.881	32.357	-9.495	-9.495	0.000	0.000	0.000	0.000
149	A	158	GLN	0	-0.028	-0.022	30.414	-0.392	-0.392	0.000	0.000	0.000	0.000
150	A	159	ASN	0	-0.014	-0.021	31.782	0.391	0.391	0.000	0.000	0.000	0.000
151	A	160	THR	0	-0.016	-0.039	35.247	0.310	0.310	0.000	0.000	0.000	0.000
152	A	161	GLU	-1	-0.869	-0.934	36.300	-8.404	-8.404	0.000	0.000	0.000	0.000
153	A	162	THR	0	-0.019	-0.014	37.271	0.217	0.217	0.000	0.000	0.000	0.000
154	A	163	PHE	0	0.014	-0.008	37.263	0.179	0.179	0.000	0.000	0.000	0.000
155	A	164	ALA	0	-0.004	0.009	41.508	0.202	0.202	0.000	0.000	0.000	0.000
156	A	165	ALA	0	0.029	0.015	42.958	0.211	0.211	0.000	0.000	0.000	0.000
157	A	166	LEU	0	-0.007	0.001	44.342	0.152	0.152	0.000	0.000	0.000	0.000
158	A	167	MET	0	-0.061	-0.026	44.041	0.191	0.191	0.000	0.000	0.000	0.000
159	A	168	ASP	-1	-0.899	-0.948	47.045	-6.563	-6.563	0.000	0.000	0.000	0.000
160	A	169	LYS	1	0.886	0.939	49.224	5.979	5.979	0.000	0.000	0.000	0.000
161	A	170	ARG	1	0.883	0.939	46.856	6.675	6.675	0.000	0.000	0.000	0.000
162	A	171	GLY	0	-0.017	-0.019	47.716	-0.050	-0.050	0.000	0.000	0.000	0.000
163	A	172	ASP	-1	-0.864	-0.916	48.685	-6.177	-6.177	0.000	0.000	0.000	0.000
164	A	173	ALA	0	-0.008	-0.013	46.976	0.056	0.056	0.000	0.000	0.000	0.000
165	A	174	LEU	0	-0.015	0.016	39.998	-0.072	-0.072	0.000	0.000	0.000	0.000
166	A	175	SER	0	-0.054	-0.030	40.859	0.003	0.003	0.000	0.000	0.000	0.000
167	A	176	HIS	0	0.012	-0.020	33.114	-0.130	-0.130	0.000	0.000	0.000	0.000
168	A	177	ASP	-1	-0.756	-0.876	32.710	-9.502	-9.502	0.000	0.000	0.000	0.000
169	A	178	ASN	0	-0.029	-0.044	36.343	-0.112	-0.112	0.000	0.000	0.000	0.000
170	A	179	THR	0	0.030	0.022	34.239	0.168	0.168	0.000	0.000	0.000	0.000
171	A	180	LEU	0	0.005	0.009	34.951	0.025	0.025	0.000	0.000	0.000	0.000
172	A	181	LEU	0	-0.037	-0.012	37.224	0.193	0.193	0.000	0.000	0.000	0.000
173	A	182	PHE	0	0.004	-0.013	40.436	0.210	0.210	0.000	0.000	0.000	0.000
174	A	183	ALA	0	0.042	0.032	38.910	0.154	0.154	0.000	0.000	0.000	0.000
175	A	184	TRP	0	-0.013	-0.008	40.093	0.222	0.222	0.000	0.000	0.000	0.000
176	A	185	VAL	0	-0.025	-0.040	41.994	0.146	0.146	0.000	0.000	0.000	0.000
177	A	186	LYS	1	0.855	0.964	43.143	7.355	7.355	0.000	0.000	0.000	0.000
178	A	187	ASP	-1	-0.884	-0.942	42.094	-7.231	-7.231	0.000	0.000	0.000	0.000
179	A	188	HIS	1	0.799	0.907	42.965	7.188	7.188	0.000	0.000	0.000	0.000
180	A	189	PRO	0	0.097	0.047	47.268	0.023	0.023	0.000	0.000	0.000	0.000
181	A	190	ASP	-1	-0.897	-0.931	50.439	-5.815	-5.815	0.000	0.000	0.000	0.000
182	A	191	PHE	0	-0.034	-0.028	47.722	0.033	0.033	0.000	0.000	0.000	0.000
183	A	192	LYS	1	0.841	0.921	48.952	5.916	5.916	0.000	0.000	0.000	0.000
184	A	193	MET	0	-0.031	-0.012	43.071	-0.114	-0.114	0.000	0.000	0.000	0.000
185	A	194	GLY	0	0.013	0.015	47.584	0.149	0.149	0.000	0.000	0.000	0.000
186	A	195	ILE	0	-0.041	-0.021	45.333	0.068	0.068	0.000	0.000	0.000	0.000
187	A	196	LYS	1	0.992	0.983	44.901	6.366	6.366	0.000	0.000	0.000	0.000
188	A	197	GLU	-1	-0.799	-0.892	40.854	-7.864	-7.864	0.000	0.000	0.000	0.000
189	A	198	LEU	0	-0.032	-0.001	41.449	0.198	0.198	0.000	0.000	0.000	0.000
190	A	199	GLY	0	0.007	0.008	39.334	-0.215	-0.215	0.000	0.000	0.000	0.000
191	A	200	ASN	0	-0.012	-0.003	35.419	0.367	0.367	0.000	0.000	0.000	0.000
192	A	201	LYS	1	0.836	0.904	36.800	7.757	7.757	0.000	0.000	0.000	0.000
193	A	202	ASP	-1	-0.889	-0.930	31.767	-9.671	-9.671	0.000	0.000	0.000	0.000
194	A	203	VAL	0	0.008	-0.017	27.784	0.113	0.113	0.000	0.000	0.000	0.000
195	A	204	ILE	0	-0.046	-0.016	26.204	-0.264	-0.264	0.000	0.000	0.000	0.000
196	A	205	ALA	0	0.008	0.003	22.901	0.043	0.043	0.000	0.000	0.000	0.000
197	A	206	PRO	0	0.006	0.018	18.811	-0.041	-0.041	0.000	0.000	0.000	0.000
198	A	207	ALA	0	-0.021	-0.004	18.582	0.031	0.031	0.000	0.000	0.000	0.000
199	A	208	VAL	0	0.040	0.014	13.009	-0.378	-0.378	0.000	0.000	0.000	0.000
200	A	209	LYS	1	0.909	0.943	10.353	27.951	27.951	0.000	0.000	0.000	0.000
201	A	210	LYS	1	0.851	0.933	13.549	15.919	15.919	0.000	0.000	0.000	0.000
202	A	211	GLY	0	0.013	0.008	11.892	-0.885	-0.885	0.000	0.000	0.000	0.000
203	A	212	ASP	-1	-0.877	-0.904	9.538	-34.062	-34.062	0.000	0.000	0.000	0.000
204	A	213	LYS	1	0.847	0.898	10.837	24.507	24.507	0.000	0.000	0.000	0.000
205	A	214	GLU	-1	-0.928	-0.967	7.442	-28.313	-28.313	0.000	0.000	0.000	0.000
206	A	215	LEU	0	-0.016	-0.007	9.174	1.281	1.281	0.000	0.000	0.000	0.000
207	A	216	LYS	1	0.835	0.870	10.732	18.509	18.509	0.000	0.000	0.000	0.000
208	A	217	GLU	-1	-0.789	-0.886	13.460	-20.378	-20.378	0.000	0.000	0.000	0.000
209	A	218	PHE	0	-0.034	-0.016	11.932	0.982	0.982	0.000	0.000	0.000	0.000
210	A	219	ILE	0	0.013	-0.008	13.948	1.189	1.189	0.000	0.000	0.000	0.000
211	A	220	ASP	-1	-0.730	-0.833	16.388	-15.350	-15.350	0.000	0.000	0.000	0.000
212	A	221	ASN	0	-0.012	-0.011	15.879	1.543	1.543	0.000	0.000	0.000	0.000
213	A	222	LEU	0	-0.047	-0.006	17.728	0.697	0.697	0.000	0.000	0.000	0.000
214	A	223	ILE	0	0.013	-0.002	19.494	0.702	0.702	0.000	0.000	0.000	0.000
215	A	224	ILE	0	0.028	0.012	21.872	0.696	0.696	0.000	0.000	0.000	0.000
216	A	225	LYS	1	0.833	0.906	20.703	14.276	14.276	0.000	0.000	0.000	0.000
217	A	226	LEU	0	-0.035	-0.025	22.160	0.497	0.497	0.000	0.000	0.000	0.000
218	A	227	GLY	0	0.046	0.026	25.370	0.451	0.451	0.000	0.000	0.000	0.000
219	A	228	GLN	0	-0.080	-0.041	26.200	0.498	0.498	0.000	0.000	0.000	0.000
220	A	229	GLU	-1	-0.968	-0.975	26.089	-11.169	-11.169	0.000	0.000	0.000	0.000
221	A	230	GLN	0	-0.074	-0.043	29.934	0.488	0.488	0.000	0.000	0.000	0.000
222	A	231	PHE	0	0.038	0.013	25.535	0.161	0.161	0.000	0.000	0.000	0.000
223	A	232	PHE	0	0.032	0.004	24.081	0.009	0.009	0.000	0.000	0.000	0.000
224	A	233	HIS	1	0.801	0.858	30.058	9.137	9.137	0.000	0.000	0.000	0.000
225	A	234	LYS	1	0.921	0.988	31.415	9.332	9.332	0.000	0.000	0.000	0.000
226	A	235	ALA	0	0.110	0.059	29.329	0.180	0.180	0.000	0.000	0.000	0.000
227	A	236	TYR	0	0.019	0.016	31.443	0.142	0.142	0.000	0.000	0.000	0.000
228	A	237	ASP	-1	-0.895	-0.962	34.321	-7.856	-7.856	0.000	0.000	0.000	0.000
229	A	238	GLU	-1	-0.974	-0.987	31.970	-9.245	-9.245	0.000	0.000	0.000	0.000
230	A	239	THR	0	-0.092	-0.058	30.995	-0.052	-0.052	0.000	0.000	0.000	0.000
231	A	240	LEU	0	-0.019	-0.002	32.522	0.095	0.095	0.000	0.000	0.000	0.000
232	A	241	LYS	1	0.909	0.960	36.005	7.754	7.754	0.000	0.000	0.000	0.000
233	A	242	ALA	0	0.009	0.011	39.402	0.187	0.187	0.000	0.000	0.000	0.000
234	A	243	HIS	0	-0.076	-0.051	37.052	0.270	0.270	0.000	0.000	0.000	0.000
235	A	244	PHE	0	-0.033	-0.013	36.494	-0.032	-0.032	0.000	0.000	0.000	0.000
236	A	245	GLY	0	0.020	0.000	42.049	0.124	0.124	0.000	0.000	0.000	0.000
237	A	246	ASP	-1	-0.925	-0.972	44.325	-6.553	-6.553	0.000	0.000	0.000	0.000
238	A	247	ASP	-1	-1.009	-0.995	46.400	-6.718	-6.718	0.000	0.000	0.000	0.000
239	A	248	VAL	0	-0.039	-0.006	40.396	-0.055	-0.055	0.000	0.000	0.000	0.000
240	A	249	LYS	1	0.936	0.963	41.215	7.042	7.042	0.000	0.000	0.000	0.000
241	A	250	ALA	0	0.052	0.015	36.941	-0.150	-0.150	0.000	0.000	0.000	0.000
242	A	251	ASP	-1	-0.837	-0.908	36.607	-8.429	-8.429	0.000	0.000	0.000	0.000
243	A	252	ASP	-1	-0.881	-0.928	37.391	-7.685	-7.685	0.000	0.000	0.000	0.000
244	A	253	VAL	0	-0.040	-0.017	33.693	-0.114	-0.114	0.000	0.000	0.000	0.000
245	A	254	VAL	0	0.006	0.001	31.618	-0.324	-0.324	0.000	0.000	0.000	0.000
246	A	255	ILE	0	-0.067	-0.027	28.703	0.249	0.249	0.000	0.000	0.000	0.000
247	A	256	GLU	-1	-0.789	-0.883	28.660	-10.196	-10.196	0.000	0.000	0.000	0.000
248	A	257	GLY	-1	-0.892	-0.935	25.236	-11.685	-11.685	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:LEU)