FMO DATABASE

FMODB ID: Y7LR2

Calculation Name: 1VQZ-A-Xray549

Preferred Name:

Target Type:

Ligand Name: 1,2-ethanediol

Ligand 3-letter code: EDO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1VQZ

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H2

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	330
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5287224.177371
FMO2-HF: Nuclear repulsion	5155923.120676
FMO2-HF: Total energy	-131301.056695
FMO2-MP2: Total energy	-131690.109157

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:0:HIS)

Summations of interaction energy for fragment #1(A:0:HIS)

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.
-210.959	-202.51	22.15	-11.797	-18.801	-0.127

Interaction energy analysis for fragmet #1(A:0:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.711 / q_NPA : 1.848

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	2	LYS	1	0.862	0.936	3.050	87.120	90.175	0.046	-1.150	-1.951	-0.008
28	A	27	ASP	0	-0.009	-0.007	2.552	-2.116	-1.511	0.281	-0.231	-0.655	-0.001
29	A	28	GLU	0	-0.046	-0.012	1.933	-65.645	-65.898	17.806	-7.158	-10.395	-0.080
30	A	29	ASP	0	-0.015	-0.023	2.016	7.458	9.805	3.846	-2.015	-4.178	-0.024
31	A	30	GLN	0	0.049	0.026	2.781	-14.956	-12.671	0.175	-1.205	-1.255	-0.014
32	A	31	ILE	0	-0.038	-0.009	5.189	-9.870	-9.804	-0.001	-0.008	-0.056	0.000
95	A	94	LYS	1	0.829	0.922	4.203	78.468	78.539	-0.001	-0.002	-0.068	0.000
212	A	211	GLU	-1	-0.875	-0.952	4.401	-71.062	-70.986	-0.001	-0.007	-0.068	0.000
216	A	215	TYR	0	-0.152	-0.114	4.194	-11.675	-11.478	-0.001	-0.021	-0.175	0.000
4	A	3	TYR	0	0.042	0.016	5.692	2.639	2.639	0.000	0.000	0.000	0.000
5	A	4	ILE	0	-0.018	-0.013	8.922	-2.593	-2.593	0.000	0.000	0.000	0.000
6	A	5	ILE	0	0.005	0.010	11.306	2.146	2.146	0.000	0.000	0.000	0.000
7	A	6	ASN	0	-0.007	-0.023	14.952	0.706	0.706	0.000	0.000	0.000	0.000
8	A	7	HIS	0	0.016	0.007	17.643	0.815	0.815	0.000	0.000	0.000	0.000
9	A	8	SER	0	-0.007	0.014	20.773	1.871	1.871	0.000	0.000	0.000	0.000
10	A	9	ASN	0	0.048	0.023	22.671	-0.754	-0.754	0.000	0.000	0.000	0.000
11	A	10	ASP	-1	-0.812	-0.896	24.280	-22.498	-22.498	0.000	0.000	0.000	0.000
12	A	11	THR	0	0.044	-0.001	23.751	-1.151	-1.151	0.000	0.000	0.000	0.000
13	A	12	ALA	0	0.012	0.017	23.835	-0.850	-0.850	0.000	0.000	0.000	0.000
14	A	13	PHE	0	-0.017	-0.020	18.152	-0.885	-0.885	0.000	0.000	0.000	0.000
15	A	14	ASN	0	-0.003	-0.017	19.588	-2.317	-2.317	0.000	0.000	0.000	0.000
16	A	15	ILE	0	0.010	0.004	18.809	-1.784	-1.784	0.000	0.000	0.000	0.000
17	A	16	ALA	0	0.007	0.014	19.140	-1.207	-1.207	0.000	0.000	0.000	0.000
18	A	17	LEU	0	-0.001	0.010	14.312	-2.038	-2.038	0.000	0.000	0.000	0.000
19	A	18	GLU	-1	-0.810	-0.875	14.301	-36.685	-36.685	0.000	0.000	0.000	0.000
20	A	19	GLU	-1	-0.768	-0.870	14.788	-32.928	-32.928	0.000	0.000	0.000	0.000
21	A	20	TYR	0	-0.050	-0.051	10.780	-2.748	-2.748	0.000	0.000	0.000	0.000
22	A	21	ALA	0	0.034	0.012	10.219	-4.022	-4.022	0.000	0.000	0.000	0.000
23	A	22	PHE	0	-0.021	-0.028	10.367	-4.604	-4.604	0.000	0.000	0.000	0.000
24	A	23	LYS	1	0.875	0.910	11.874	30.277	30.277	0.000	0.000	0.000	0.000
25	A	24	HIS	1	0.909	0.975	11.549	40.307	40.307	0.000	0.000	0.000	0.000
26	A	25	LEU	0	0.019	0.042	6.536	-3.555	-3.555	0.000	0.000	0.000	0.000
27	A	26	LEU	0	0.015	-0.007	6.994	-9.431	-9.431	0.000	0.000	0.000	0.000
33	A	32	PHE	0	0.033	0.018	7.690	4.924	4.924	0.000	0.000	0.000	0.000
34	A	33	LEU	0	0.019	0.003	10.851	-1.290	-1.290	0.000	0.000	0.000	0.000
35	A	34	LEU	0	-0.014	0.001	13.587	1.558	1.558	0.000	0.000	0.000	0.000
36	A	35	TRP	0	-0.029	-0.023	17.126	0.669	0.669	0.000	0.000	0.000	0.000
37	A	36	ILE	0	0.023	0.020	19.793	0.521	0.521	0.000	0.000	0.000	0.000
38	A	37	ASN	0	0.023	0.008	23.391	-0.807	-0.807	0.000	0.000	0.000	0.000
39	A	38	LYS	1	0.890	0.932	25.984	20.046	20.046	0.000	0.000	0.000	0.000
40	A	39	PRO	0	0.016	0.014	29.542	-0.366	-0.366	0.000	0.000	0.000	0.000
41	A	40	SER	0	-0.012	-0.004	29.390	0.003	0.003	0.000	0.000	0.000	0.000
42	A	41	ILE	0	-0.016	-0.008	31.444	0.009	0.009	0.000	0.000	0.000	0.000
43	A	42	ILE	0	-0.012	-0.004	25.897	-0.280	-0.280	0.000	0.000	0.000	0.000
44	A	43	VAL	0	0.022	0.001	29.256	0.234	0.234	0.000	0.000	0.000	0.000
45	A	44	GLY	0	0.035	0.015	28.076	-0.911	-0.911	0.000	0.000	0.000	0.000
46	A	45	ARG	1	0.750	0.862	22.938	26.151	26.151	0.000	0.000	0.000	0.000
47	A	46	HIS	0	0.070	0.035	27.814	-0.336	-0.336	0.000	0.000	0.000	0.000
48	A	47	GLN	0	0.080	0.067	31.214	0.249	0.249	0.000	0.000	0.000	0.000
49	A	48	ASN	0	0.054	0.017	33.851	-0.361	-0.361	0.000	0.000	0.000	0.000
50	A	49	THR	0	0.002	-0.016	33.662	0.461	0.461	0.000	0.000	0.000	0.000
51	A	50	ILE	0	0.009	0.006	36.514	0.211	0.211	0.000	0.000	0.000	0.000
52	A	51	GLU	-1	-0.786	-0.881	39.952	-13.960	-13.960	0.000	0.000	0.000	0.000
53	A	52	GLU	-1	-0.844	-0.894	36.575	-16.357	-16.357	0.000	0.000	0.000	0.000
54	A	53	ILE	0	-0.012	0.001	35.192	0.107	0.107	0.000	0.000	0.000	0.000
55	A	54	ASN	0	-0.043	-0.020	39.348	0.534	0.534	0.000	0.000	0.000	0.000
56	A	55	ARG	1	0.818	0.858	41.223	13.670	13.670	0.000	0.000	0.000	0.000
57	A	56	ASP	-1	-0.787	-0.861	41.934	-13.935	-13.935	0.000	0.000	0.000	0.000
58	A	57	TYR	0	0.105	0.062	39.944	-0.018	-0.018	0.000	0.000	0.000	0.000
59	A	58	VAL	0	0.009	-0.003	37.323	-0.160	-0.160	0.000	0.000	0.000	0.000
60	A	59	ARG	1	0.894	0.957	38.866	14.659	14.659	0.000	0.000	0.000	0.000
61	A	60	GLU	-1	-0.939	-0.973	40.920	-13.834	-13.834	0.000	0.000	0.000	0.000
62	A	61	ASN	0	-0.062	-0.037	39.802	0.167	0.167	0.000	0.000	0.000	0.000
63	A	62	GLY	0	-0.023	0.004	37.727	-0.324	-0.324	0.000	0.000	0.000	0.000
64	A	63	ILE	0	-0.100	-0.038	34.336	-0.571	-0.571	0.000	0.000	0.000	0.000
65	A	64	GLU	-1	-0.825	-0.896	29.873	-19.294	-19.294	0.000	0.000	0.000	0.000
66	A	65	VAL	0	-0.021	-0.022	32.455	0.104	0.104	0.000	0.000	0.000	0.000
67	A	66	VAL	0	-0.023	-0.006	25.974	-0.077	-0.077	0.000	0.000	0.000	0.000
68	A	67	ARG	1	0.794	0.908	27.694	20.397	20.397	0.000	0.000	0.000	0.000
69	A	68	ARG	1	0.813	0.905	23.595	22.246	22.246	0.000	0.000	0.000	0.000
70	A	69	ILE	0	-0.009	-0.019	18.519	0.629	0.629	0.000	0.000	0.000	0.000
71	A	70	SER	0	-0.013	-0.025	21.878	-0.301	-0.301	0.000	0.000	0.000	0.000
72	A	71	GLY	0	0.059	0.039	23.628	0.907	0.907	0.000	0.000	0.000	0.000
73	A	72	GLY	0	0.007	0.009	26.996	-0.532	-0.532	0.000	0.000	0.000	0.000
74	A	73	GLY	0	0.021	0.001	29.618	0.113	0.113	0.000	0.000	0.000	0.000
75	A	74	ALA	0	0.006	0.015	30.857	-0.744	-0.744	0.000	0.000	0.000	0.000
76	A	75	VAL	0	-0.020	-0.007	28.683	0.287	0.287	0.000	0.000	0.000	0.000
77	A	76	TYR	0	0.028	0.015	31.044	-0.149	-0.149	0.000	0.000	0.000	0.000
78	A	77	HIS	0	0.009	0.006	24.625	-0.662	-0.662	0.000	0.000	0.000	0.000
79	A	78	ASP	-1	-0.744	-0.889	29.640	-18.956	-18.956	0.000	0.000	0.000	0.000
80	A	79	LEU	0	0.052	0.013	28.416	-0.652	-0.652	0.000	0.000	0.000	0.000
81	A	80	ASN	0	-0.046	-0.013	28.227	-0.896	-0.896	0.000	0.000	0.000	0.000
82	A	81	ASN	0	-0.025	-0.027	25.909	0.306	0.306	0.000	0.000	0.000	0.000
83	A	82	LEU	0	-0.010	0.008	21.165	-0.612	-0.612	0.000	0.000	0.000	0.000
84	A	83	ASN	0	-0.030	-0.027	20.785	0.596	0.596	0.000	0.000	0.000	0.000
85	A	84	TYR	0	0.005	0.000	17.409	-1.242	-1.242	0.000	0.000	0.000	0.000
86	A	85	THR	0	-0.001	-0.023	13.851	1.303	1.303	0.000	0.000	0.000	0.000
87	A	86	ILE	0	-0.029	-0.006	11.476	-2.041	-2.041	0.000	0.000	0.000	0.000
88	A	87	ILE	0	-0.019	-0.004	9.087	2.598	2.598	0.000	0.000	0.000	0.000
89	A	88	SER	0	0.028	0.003	7.593	-6.126	-6.126	0.000	0.000	0.000	0.000
90	A	89	LYS	1	0.912	0.956	6.517	71.963	71.963	0.000	0.000	0.000	0.000
91	A	90	GLU	-1	-0.869	-0.910	8.314	-37.371	-37.371	0.000	0.000	0.000	0.000
92	A	91	ASP	-1	-0.896	-0.964	7.642	-61.829	-61.829	0.000	0.000	0.000	0.000
93	A	92	GLU	-1	-0.925	-0.955	10.391	-40.153	-40.153	0.000	0.000	0.000	0.000
94	A	93	ASN	0	-0.047	-0.020	10.340	3.939	3.939	0.000	0.000	0.000	0.000
96	A	95	ALA	0	0.026	0.025	8.482	-3.200	-3.200	0.000	0.000	0.000	0.000
97	A	96	PHE	0	-0.030	-0.019	8.164	-2.364	-2.364	0.000	0.000	0.000	0.000
98	A	97	ASP	-1	-0.783	-0.893	10.145	-36.936	-36.936	0.000	0.000	0.000	0.000
99	A	98	PHE	0	0.048	0.023	13.568	-0.093	-0.093	0.000	0.000	0.000	0.000
100	A	99	LYS	1	0.878	0.940	16.558	34.393	34.393	0.000	0.000	0.000	0.000
101	A	100	SER	0	-0.035	-0.011	12.916	-0.235	-0.235	0.000	0.000	0.000	0.000
102	A	101	PHE	0	0.045	0.005	15.006	-0.089	-0.089	0.000	0.000	0.000	0.000
103	A	102	SER	0	-0.031	-0.032	16.106	1.650	1.650	0.000	0.000	0.000	0.000
104	A	103	THR	0	0.051	0.034	17.904	1.562	1.562	0.000	0.000	0.000	0.000
105	A	104	PRO	0	0.034	0.008	15.437	1.260	1.260	0.000	0.000	0.000	0.000
106	A	105	VAL	0	-0.020	0.013	18.646	1.318	1.318	0.000	0.000	0.000	0.000
107	A	106	ILE	0	0.007	-0.001	21.426	1.034	1.034	0.000	0.000	0.000	0.000
108	A	107	ASN	0	-0.002	0.008	21.283	0.524	0.524	0.000	0.000	0.000	0.000
109	A	108	THR	0	-0.019	-0.021	21.077	0.606	0.606	0.000	0.000	0.000	0.000
110	A	109	LEU	0	-0.024	-0.012	23.707	0.817	0.817	0.000	0.000	0.000	0.000
111	A	110	ALA	0	0.023	0.023	26.513	0.818	0.818	0.000	0.000	0.000	0.000
112	A	111	GLN	0	-0.063	-0.029	25.758	0.772	0.772	0.000	0.000	0.000	0.000
113	A	112	LEU	0	-0.052	-0.026	27.167	0.612	0.612	0.000	0.000	0.000	0.000
114	A	113	GLY	0	-0.005	-0.004	29.921	0.645	0.645	0.000	0.000	0.000	0.000
115	A	114	VAL	0	-0.054	-0.027	30.000	0.590	0.590	0.000	0.000	0.000	0.000
116	A	115	LYS	0	-0.040	-0.022	29.758	-0.865	-0.865	0.000	0.000	0.000	0.000
117	A	116	ALA	0	-0.001	-0.005	27.461	0.224	0.224	0.000	0.000	0.000	0.000
118	A	117	GLU	-1	-0.818	-0.917	27.742	-19.543	-19.543	0.000	0.000	0.000	0.000
119	A	118	PHE	0	-0.027	-0.022	21.428	-0.532	-0.532	0.000	0.000	0.000	0.000
120	A	119	THR	0	-0.064	-0.020	25.832	0.567	0.567	0.000	0.000	0.000	0.000
121	A	120	GLY	0	0.016	0.000	26.848	-0.453	-0.453	0.000	0.000	0.000	0.000
122	A	121	ARG	1	0.858	0.915	19.032	28.413	28.413	0.000	0.000	0.000	0.000
123	A	122	ASN	0	-0.027	-0.021	22.628	-0.957	-0.957	0.000	0.000	0.000	0.000
124	A	123	ASP	-1	-0.781	-0.887	24.336	-21.707	-21.707	0.000	0.000	0.000	0.000
125	A	124	LEU	0	-0.023	0.004	22.607	-0.397	-0.397	0.000	0.000	0.000	0.000
126	A	125	GLU	-1	-0.852	-0.950	26.802	-18.655	-18.655	0.000	0.000	0.000	0.000
127	A	126	ILE	0	0.056	0.030	29.838	-0.484	-0.484	0.000	0.000	0.000	0.000
128	A	127	ASP	-1	-0.856	-0.923	32.469	-15.739	-15.739	0.000	0.000	0.000	0.000
129	A	128	GLY	0	0.044	0.038	34.542	0.506	0.506	0.000	0.000	0.000	0.000
130	A	129	LYS	1	0.724	0.854	34.676	17.181	17.181	0.000	0.000	0.000	0.000
131	A	130	LYS	1	0.823	0.902	30.134	19.692	19.692	0.000	0.000	0.000	0.000
132	A	131	PHE	0	0.059	0.024	25.633	0.198	0.198	0.000	0.000	0.000	0.000
133	A	132	CYS	0	-0.065	-0.013	22.847	-0.898	-0.898	0.000	0.000	0.000	0.000
134	A	133	GLY	0	0.050	0.030	25.383	0.642	0.642	0.000	0.000	0.000	0.000
135	A	134	ASN	0	-0.045	-0.026	18.949	-0.880	-0.880	0.000	0.000	0.000	0.000
136	A	135	ALA	0	0.032	0.020	21.804	0.962	0.962	0.000	0.000	0.000	0.000
137	A	136	GLN	0	0.004	-0.007	17.455	-0.457	-0.457	0.000	0.000	0.000	0.000
138	A	137	ALA	0	0.011	-0.005	18.096	1.660	1.660	0.000	0.000	0.000	0.000
139	A	138	TYR	0	-0.074	-0.067	15.797	-1.475	-1.475	0.000	0.000	0.000	0.000
140	A	139	ILE	0	-0.014	-0.001	13.343	1.659	1.659	0.000	0.000	0.000	0.000
141	A	140	ASN	0	0.033	0.014	15.372	0.003	0.003	0.000	0.000	0.000	0.000
142	A	141	GLY	0	0.032	0.029	12.888	-1.626	-1.626	0.000	0.000	0.000	0.000
143	A	142	ARG	1	0.766	0.884	6.683	61.608	61.608	0.000	0.000	0.000	0.000
144	A	143	ILE	0	0.030	0.022	11.821	4.115	4.115	0.000	0.000	0.000	0.000
145	A	144	MET	0	-0.023	0.005	12.288	-4.362	-4.362	0.000	0.000	0.000	0.000
146	A	145	HIS	0	-0.035	-0.017	14.154	4.844	4.844	0.000	0.000	0.000	0.000
147	A	146	HIS	0	-0.001	0.000	16.053	-0.515	-0.515	0.000	0.000	0.000	0.000
148	A	147	GLY	0	0.034	0.009	18.730	1.303	1.303	0.000	0.000	0.000	0.000
149	A	148	CYS	0	-0.049	0.009	22.085	-0.412	-0.412	0.000	0.000	0.000	0.000
150	A	149	LEU	0	0.014	-0.003	21.549	0.138	0.138	0.000	0.000	0.000	0.000
151	A	150	LEU	0	0.002	0.011	25.620	0.105	0.105	0.000	0.000	0.000	0.000
152	A	151	PHE	0	0.009	0.009	27.863	0.274	0.274	0.000	0.000	0.000	0.000
153	A	152	ASP	-1	-0.867	-0.971	29.820	-17.213	-17.213	0.000	0.000	0.000	0.000
154	A	153	VAL	0	-0.019	0.008	30.232	0.159	0.159	0.000	0.000	0.000	0.000
155	A	154	ASP	-1	-0.785	-0.868	33.152	-15.767	-15.767	0.000	0.000	0.000	0.000
156	A	155	LEU	0	-0.042	-0.040	34.000	-0.110	-0.110	0.000	0.000	0.000	0.000
157	A	156	SER	0	-0.104	-0.066	37.001	0.277	0.277	0.000	0.000	0.000	0.000
158	A	157	VAL	0	0.010	0.012	36.789	0.269	0.269	0.000	0.000	0.000	0.000
159	A	158	LEU	0	0.001	-0.012	34.587	0.141	0.141	0.000	0.000	0.000	0.000
160	A	159	ALA	0	-0.042	-0.023	37.588	0.076	0.076	0.000	0.000	0.000	0.000
161	A	160	ASN	0	-0.009	0.008	41.193	0.442	0.442	0.000	0.000	0.000	0.000
162	A	161	ALA	0	0.023	0.006	37.845	0.218	0.218	0.000	0.000	0.000	0.000
163	A	162	LEU	0	-0.038	-0.002	36.337	-0.332	-0.332	0.000	0.000	0.000	0.000
164	A	163	LYS	1	0.820	0.922	40.339	15.208	15.208	0.000	0.000	0.000	0.000
165	A	164	VAL	0	-0.042	-0.018	42.739	-0.277	-0.277	0.000	0.000	0.000	0.000
166	A	165	SER	0	-0.029	-0.031	43.481	0.247	0.247	0.000	0.000	0.000	0.000
167	A	166	LYS	1	0.817	0.879	45.455	14.094	14.094	0.000	0.000	0.000	0.000
168	A	167	ASP	-1	-0.859	-0.908	45.380	-13.724	-13.724	0.000	0.000	0.000	0.000
169	A	168	LYS	0	-0.033	-0.016	46.884	-0.127	-0.127	0.000	0.000	0.000	0.000
170	A	169	PHE	0	0.016	-0.003	41.050	-0.267	-0.267	0.000	0.000	0.000	0.000
171	A	170	GLU	-1	-0.809	-0.891	46.100	-13.062	-13.062	0.000	0.000	0.000	0.000
172	A	171	SER	0	-0.081	-0.053	45.334	-0.471	-0.471	0.000	0.000	0.000	0.000
173	A	172	LYS	1	0.801	0.898	44.779	13.833	13.833	0.000	0.000	0.000	0.000
174	A	173	GLY	0	0.068	0.040	43.603	-0.364	-0.364	0.000	0.000	0.000	0.000
175	A	174	VAL	0	-0.023	-0.002	42.445	0.336	0.336	0.000	0.000	0.000	0.000
176	A	175	LYS	1	0.978	0.998	41.916	14.406	14.406	0.000	0.000	0.000	0.000
177	A	176	SER	0	0.049	0.018	37.669	0.001	0.001	0.000	0.000	0.000	0.000
178	A	177	VAL	0	0.004	0.003	38.837	0.310	0.310	0.000	0.000	0.000	0.000
179	A	178	ARG	1	0.943	0.968	38.825	14.928	14.928	0.000	0.000	0.000	0.000
180	A	179	ALA	0	0.043	0.023	34.843	0.159	0.159	0.000	0.000	0.000	0.000
181	A	180	ARG	1	0.824	0.915	36.950	16.372	16.372	0.000	0.000	0.000	0.000
182	A	181	VAL	0	0.002	0.003	33.547	-0.437	-0.437	0.000	0.000	0.000	0.000
183	A	182	THR	0	-0.059	-0.066	33.237	0.622	0.622	0.000	0.000	0.000	0.000
184	A	183	ASN	0	-0.009	0.007	32.573	-1.161	-1.161	0.000	0.000	0.000	0.000
185	A	184	ILE	0	0.043	0.002	27.138	0.398	0.398	0.000	0.000	0.000	0.000
186	A	185	ILE	0	-0.059	-0.026	31.582	0.308	0.308	0.000	0.000	0.000	0.000
187	A	186	ASN	0	-0.036	-0.018	34.005	0.510	0.510	0.000	0.000	0.000	0.000
188	A	187	GLU	-1	-0.782	-0.850	33.333	-16.840	-16.840	0.000	0.000	0.000	0.000
189	A	188	LEU	0	-0.040	-0.009	30.411	-0.095	-0.095	0.000	0.000	0.000	0.000
190	A	189	PRO	0	-0.015	0.005	34.067	0.464	0.464	0.000	0.000	0.000	0.000
191	A	190	LYS	1	0.935	0.963	34.919	18.020	18.020	0.000	0.000	0.000	0.000
192	A	191	LYS	1	0.929	0.986	34.288	16.920	16.920	0.000	0.000	0.000	0.000
193	A	192	ILE	0	-0.030	-0.011	28.191	0.110	0.110	0.000	0.000	0.000	0.000
194	A	193	THR	0	-0.013	-0.039	28.579	0.268	0.268	0.000	0.000	0.000	0.000
195	A	194	VAL	0	0.075	0.044	25.646	-0.552	-0.552	0.000	0.000	0.000	0.000
196	A	195	GLU	-1	-0.824	-0.901	24.226	-23.036	-23.036	0.000	0.000	0.000	0.000
197	A	196	LYS	1	0.934	0.979	23.838	22.252	22.252	0.000	0.000	0.000	0.000
198	A	197	PHE	0	0.033	0.007	24.687	-0.653	-0.653	0.000	0.000	0.000	0.000
199	A	198	ARG	1	0.868	0.904	19.774	26.875	26.875	0.000	0.000	0.000	0.000
200	A	199	ASP	-1	-0.821	-0.893	19.928	-29.839	-29.839	0.000	0.000	0.000	0.000
201	A	200	LEU	0	-0.047	-0.021	20.255	-0.808	-0.808	0.000	0.000	0.000	0.000
202	A	201	LEU	0	0.016	0.016	18.997	-0.884	-0.884	0.000	0.000	0.000	0.000
203	A	202	LEU	0	-0.034	-0.009	13.617	-2.048	-2.048	0.000	0.000	0.000	0.000
204	A	203	GLU	-1	-0.856	-0.919	15.892	-35.096	-35.096	0.000	0.000	0.000	0.000
205	A	204	TYR	0	-0.050	-0.024	16.789	-1.200	-1.200	0.000	0.000	0.000	0.000
206	A	205	MET	0	-0.009	-0.011	11.840	-0.908	-0.908	0.000	0.000	0.000	0.000
207	A	206	LYS	1	0.849	0.906	12.392	34.083	34.083	0.000	0.000	0.000	0.000
208	A	207	LYS	1	0.823	0.919	13.394	32.159	32.159	0.000	0.000	0.000	0.000
209	A	208	GLU	-1	-0.874	-0.935	13.004	-34.639	-34.639	0.000	0.000	0.000	0.000
210	A	209	TYR	0	-0.012	-0.014	8.036	-2.132	-2.132	0.000	0.000	0.000	0.000
211	A	210	PRO	0	0.042	0.020	9.718	-2.808	-2.808	0.000	0.000	0.000	0.000
213	A	212	MET	0	-0.119	-0.034	6.416	-8.355	-8.355	0.000	0.000	0.000	0.000
214	A	213	THR	0	0.031	0.024	6.127	4.709	4.709	0.000	0.000	0.000	0.000
215	A	214	GLU	-1	-0.831	-0.925	7.297	-46.146	-46.146	0.000	0.000	0.000	0.000
217	A	216	VAL	0	0.027	0.013	7.601	3.165	3.165	0.000	0.000	0.000	0.000
218	A	217	PHE	0	-0.023	-0.012	10.038	-2.163	-2.163	0.000	0.000	0.000	0.000
219	A	218	SER	0	0.017	-0.018	11.531	3.317	3.317	0.000	0.000	0.000	0.000
220	A	219	GLU	-1	-0.868	-0.958	13.344	-28.127	-28.127	0.000	0.000	0.000	0.000
221	A	220	GLU	-1	-0.932	-0.957	14.894	-32.206	-32.206	0.000	0.000	0.000	0.000
222	A	221	GLU	-1	-0.774	-0.846	9.271	-51.102	-51.102	0.000	0.000	0.000	0.000
223	A	222	LEU	0	0.018	0.013	14.047	0.590	0.590	0.000	0.000	0.000	0.000
224	A	223	ALA	0	0.034	0.025	16.801	1.524	1.524	0.000	0.000	0.000	0.000
225	A	224	GLU	-1	-0.827	-0.882	15.085	-34.159	-34.159	0.000	0.000	0.000	0.000
226	A	225	ILE	0	-0.029	-0.009	13.640	0.822	0.822	0.000	0.000	0.000	0.000
227	A	226	ASN	0	-0.015	-0.026	17.692	1.821	1.821	0.000	0.000	0.000	0.000
228	A	227	ARG	1	0.894	0.947	18.132	30.492	30.492	0.000	0.000	0.000	0.000
229	A	228	ILE	0	-0.024	0.002	17.176	0.754	0.754	0.000	0.000	0.000	0.000
230	A	229	LYS	1	0.873	0.926	21.169	24.024	24.024	0.000	0.000	0.000	0.000
231	A	230	ASP	-1	-0.916	-0.960	23.292	-22.146	-22.146	0.000	0.000	0.000	0.000
232	A	231	THR	0	-0.106	-0.074	23.870	0.692	0.692	0.000	0.000	0.000	0.000
233	A	232	LYS	1	0.831	0.921	21.626	27.905	27.905	0.000	0.000	0.000	0.000
234	A	233	PHE	0	-0.004	0.014	20.583	0.823	0.823	0.000	0.000	0.000	0.000
235	A	234	GLY	0	0.047	0.028	25.575	0.434	0.434	0.000	0.000	0.000	0.000
236	A	235	THR	0	-0.064	-0.029	28.272	1.027	1.027	0.000	0.000	0.000	0.000
237	A	236	TRP	0	0.042	-0.003	30.561	-0.181	-0.181	0.000	0.000	0.000	0.000
238	A	237	ASP	-1	-0.830	-0.915	31.980	-17.882	-17.882	0.000	0.000	0.000	0.000
239	A	238	TRP	0	-0.021	-0.005	25.231	-0.275	-0.275	0.000	0.000	0.000	0.000
240	A	239	ASN	0	0.025	0.001	28.756	-0.579	-0.579	0.000	0.000	0.000	0.000
241	A	240	TYR	0	-0.045	-0.022	31.095	0.389	0.389	0.000	0.000	0.000	0.000
242	A	241	GLY	0	0.046	0.038	34.365	-0.195	-0.195	0.000	0.000	0.000	0.000
243	A	242	LYS	1	0.795	0.880	34.892	17.327	17.327	0.000	0.000	0.000	0.000
244	A	243	SER	0	0.012	0.008	37.516	-0.237	-0.237	0.000	0.000	0.000	0.000
245	A	244	PRO	0	-0.016	0.006	38.708	-0.040	-0.040	0.000	0.000	0.000	0.000
246	A	245	GLU	-1	-0.881	-0.944	40.320	-14.030	-14.030	0.000	0.000	0.000	0.000
247	A	246	PHE	0	-0.091	-0.056	42.892	-0.190	-0.190	0.000	0.000	0.000	0.000
248	A	247	ASN	0	-0.005	-0.006	45.180	0.070	0.070	0.000	0.000	0.000	0.000
249	A	248	VAL	0	-0.006	0.008	46.434	0.300	0.300	0.000	0.000	0.000	0.000
250	A	249	ARG	1	0.807	0.893	43.589	14.077	14.077	0.000	0.000	0.000	0.000
251	A	250	ARG	1	0.815	0.916	44.054	14.157	14.157	0.000	0.000	0.000	0.000
252	A	251	GLY	0	0.065	0.020	42.678	-0.395	-0.395	0.000	0.000	0.000	0.000
253	A	252	ILE	0	-0.047	0.002	42.192	0.420	0.420	0.000	0.000	0.000	0.000
254	A	253	LYS	1	0.923	0.959	40.897	14.185	14.185	0.000	0.000	0.000	0.000
255	A	254	PHE	0	0.084	0.044	38.693	0.375	0.375	0.000	0.000	0.000	0.000
256	A	255	THR	0	-0.067	-0.060	38.273	-0.114	-0.114	0.000	0.000	0.000	0.000
257	A	256	SER	0	-0.058	-0.038	33.810	-0.122	-0.122	0.000	0.000	0.000	0.000
258	A	257	GLY	0	-0.009	-0.002	34.153	-0.686	-0.686	0.000	0.000	0.000	0.000
259	A	258	LYS	1	0.765	0.874	36.228	16.735	16.735	0.000	0.000	0.000	0.000
260	A	259	VAL	0	0.013	0.000	36.142	-0.579	-0.579	0.000	0.000	0.000	0.000
261	A	260	GLU	-1	-0.796	-0.885	37.980	-15.105	-15.105	0.000	0.000	0.000	0.000
262	A	261	VAL	0	0.003	0.006	38.379	-0.526	-0.526	0.000	0.000	0.000	0.000
263	A	262	PHE	0	-0.018	-0.003	39.834	0.498	0.498	0.000	0.000	0.000	0.000
264	A	263	ALA	0	0.048	0.015	40.689	-0.420	-0.420	0.000	0.000	0.000	0.000
265	A	264	ASN	0	0.005	0.008	43.004	0.628	0.628	0.000	0.000	0.000	0.000
266	A	265	VAL	0	-0.029	-0.011	44.711	-0.176	-0.176	0.000	0.000	0.000	0.000
267	A	266	THR	0	0.049	0.011	47.276	0.269	0.269	0.000	0.000	0.000	0.000
268	A	267	GLU	-1	-0.906	-0.937	48.782	-12.882	-12.882	0.000	0.000	0.000	0.000
269	A	268	SER	0	0.011	-0.003	50.370	-0.051	-0.051	0.000	0.000	0.000	0.000
270	A	269	LYS	1	0.846	0.920	45.327	13.185	13.185	0.000	0.000	0.000	0.000
271	A	270	ILE	0	0.013	0.015	40.486	0.196	0.196	0.000	0.000	0.000	0.000
272	A	271	GLN	0	-0.013	0.016	41.992	-0.129	-0.129	0.000	0.000	0.000	0.000
273	A	272	ASP	-1	-0.823	-0.909	38.004	-17.280	-17.280	0.000	0.000	0.000	0.000
274	A	273	ILE	0	-0.048	-0.026	36.886	0.443	0.443	0.000	0.000	0.000	0.000
275	A	274	LYS	1	0.848	0.928	32.153	18.705	18.705	0.000	0.000	0.000	0.000
276	A	275	ILE	0	-0.024	-0.018	34.314	0.515	0.515	0.000	0.000	0.000	0.000
277	A	276	TYR	0	-0.007	0.001	34.214	-0.449	-0.449	0.000	0.000	0.000	0.000
278	A	277	GLY	0	-0.005	-0.030	34.569	0.423	0.423	0.000	0.000	0.000	0.000
279	A	278	ASP	-1	-0.908	-0.954	33.028	-18.071	-18.071	0.000	0.000	0.000	0.000
280	A	279	PHE	0	0.033	0.035	30.458	-0.258	-0.258	0.000	0.000	0.000	0.000
281	A	280	PHE	0	-0.019	-0.013	22.944	-0.592	-0.592	0.000	0.000	0.000	0.000
282	A	281	GLY	0	0.070	0.040	26.772	0.649	0.649	0.000	0.000	0.000	0.000
283	A	282	ILE	0	-0.044	-0.002	20.214	-0.595	-0.595	0.000	0.000	0.000	0.000
284	A	283	GLU	-1	-0.827	-0.913	21.429	-28.802	-28.802	0.000	0.000	0.000	0.000
285	A	284	ASP	-1	-0.873	-0.954	23.517	-22.591	-22.591	0.000	0.000	0.000	0.000
286	A	285	VAL	0	0.032	0.009	25.872	0.161	0.161	0.000	0.000	0.000	0.000
287	A	286	ALA	0	0.016	0.020	27.934	0.629	0.629	0.000	0.000	0.000	0.000
288	A	287	ALA	0	0.034	0.020	27.051	0.489	0.489	0.000	0.000	0.000	0.000
289	A	288	VAL	0	-0.053	-0.033	29.179	0.503	0.503	0.000	0.000	0.000	0.000
290	A	289	GLU	-1	-0.793	-0.897	32.412	-18.572	-18.572	0.000	0.000	0.000	0.000
291	A	290	ASP	-1	-0.869	-0.936	30.235	-19.770	-19.770	0.000	0.000	0.000	0.000
292	A	291	VAL	0	-0.069	-0.023	32.995	0.469	0.469	0.000	0.000	0.000	0.000
293	A	292	LEU	0	-0.006	-0.012	34.728	0.592	0.592	0.000	0.000	0.000	0.000
294	A	293	ARG	1	0.818	0.894	33.909	18.497	18.497	0.000	0.000	0.000	0.000
295	A	294	GLY	0	-0.006	-0.001	38.672	-0.114	-0.114	0.000	0.000	0.000	0.000
296	A	295	VAL	0	-0.063	-0.017	39.695	0.432	0.432	0.000	0.000	0.000	0.000
297	A	296	LYS	1	0.855	0.920	42.536	13.181	13.181	0.000	0.000	0.000	0.000
298	A	297	TYR	0	-0.029	-0.045	44.349	-0.071	-0.071	0.000	0.000	0.000	0.000
299	A	298	GLU	-1	-0.904	-0.964	46.438	-12.201	-12.201	0.000	0.000	0.000	0.000
300	A	299	ARG	1	0.840	0.895	45.751	13.138	13.138	0.000	0.000	0.000	0.000
301	A	300	GLU	-1	-0.835	-0.913	45.305	-14.014	-14.014	0.000	0.000	0.000	0.000
302	A	301	ASP	-1	-0.810	-0.907	44.525	-13.809	-13.809	0.000	0.000	0.000	0.000
303	A	302	VAL	0	0.035	0.023	40.947	-0.441	-0.441	0.000	0.000	0.000	0.000
304	A	303	LEU	0	-0.005	0.005	40.348	-0.498	-0.498	0.000	0.000	0.000	0.000
305	A	304	LYS	1	0.826	0.900	40.054	13.603	13.603	0.000	0.000	0.000	0.000
306	A	305	ALA	0	0.032	0.024	38.145	-0.350	-0.350	0.000	0.000	0.000	0.000
307	A	306	LEU	0	0.034	0.027	35.623	-0.618	-0.618	0.000	0.000	0.000	0.000
308	A	307	LYS	1	0.792	0.887	35.524	15.444	15.444	0.000	0.000	0.000	0.000
309	A	308	THR	0	-0.069	-0.034	35.082	-0.257	-0.257	0.000	0.000	0.000	0.000
310	A	309	ILE	0	0.029	0.035	30.788	-0.575	-0.575	0.000	0.000	0.000	0.000
311	A	310	ASP	-1	-0.831	-0.903	26.983	-21.573	-21.573	0.000	0.000	0.000	0.000
312	A	311	ILE	0	0.037	0.005	29.285	-0.407	-0.407	0.000	0.000	0.000	0.000
313	A	312	THR	0	-0.060	-0.044	27.682	-0.419	-0.419	0.000	0.000	0.000	0.000
314	A	313	ARG	1	0.833	0.908	19.731	27.466	27.466	0.000	0.000	0.000	0.000
315	A	314	TYR	0	-0.031	-0.013	25.433	-0.461	-0.461	0.000	0.000	0.000	0.000
316	A	315	PHE	0	0.034	-0.006	28.500	0.133	0.133	0.000	0.000	0.000	0.000
317	A	316	ALA	0	0.000	-0.002	27.945	0.230	0.230	0.000	0.000	0.000	0.000
318	A	317	GLY	0	-0.012	-0.008	30.012	0.353	0.353	0.000	0.000	0.000	0.000
319	A	318	ILE	0	-0.020	0.008	33.237	0.533	0.533	0.000	0.000	0.000	0.000
320	A	319	SER	0	-0.036	-0.043	34.853	-0.318	-0.318	0.000	0.000	0.000	0.000
321	A	320	ARG	1	0.866	0.912	32.373	18.399	18.399	0.000	0.000	0.000	0.000
322	A	321	GLU	-1	-0.805	-0.917	37.889	-15.542	-15.542	0.000	0.000	0.000	0.000
323	A	322	GLU	-1	-0.811	-0.864	39.422	-15.668	-15.668	0.000	0.000	0.000	0.000
324	A	323	ILE	0	0.005	0.003	35.527	0.167	0.167	0.000	0.000	0.000	0.000
325	A	324	ALA	0	0.010	-0.004	38.990	0.104	0.104	0.000	0.000	0.000	0.000
326	A	325	GLU	-1	-0.880	-0.928	41.708	-13.473	-13.473	0.000	0.000	0.000	0.000
327	A	326	ALA	0	-0.009	-0.007	40.138	0.272	0.272	0.000	0.000	0.000	0.000
328	A	327	VAL	0	-0.005	0.000	39.192	0.127	0.127	0.000	0.000	0.000	0.000
329	A	328	VAL	0	-0.050	-0.019	42.203	0.199	0.199	0.000	0.000	0.000	0.000
330	A	329	GLY	-1	-0.817	-0.873	45.861	-13.021	-13.021	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:HIS)