FMO DATABASE

FMODB ID: LR8G9

Calculation Name: 1VQ0-A-Xray549

Preferred Name:

Target Type:

Ligand Name: 1,2-ethanediol | zinc ion | chloride ion

Ligand 3-letter code: EDO | ZN | CL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1VQ0

Chain ID: A

ChEMBL ID:

UniProt ID: Q9X1B4

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	290
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4044157.268807
FMO2-HF: Nuclear repulsion	3929878.917934
FMO2-HF: Total energy	-114278.350873
FMO2-MP2: Total energy	-114613.170033

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:-2:HIS)

Summations of interaction energy for fragment #1(A:-2: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.
-77.332	-67.997	13.274	-6.787	-15.819	-0.011

Interaction energy analysis for fragmet #1(A:-2:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.867 / q_NPA : 0.914

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	0	HIS	1	0.829	0.889	1.886	37.913	42.998	5.413	-3.849	-6.649	-0.007
4	A	1	MET	0	-0.025	0.011	2.443	-8.061	-6.719	7.060	-1.952	-6.450	-0.010
5	A	2	ILE	0	0.001	0.014	4.338	-0.649	-0.447	0.006	-0.073	-0.135	0.000
6	A	3	TYR	0	0.012	-0.008	4.021	-6.325	-5.982	0.001	-0.072	-0.271	0.000
21	A	18	ARG	1	0.927	0.968	4.772	45.640	45.803	-0.001	-0.012	-0.149	0.000
22	A	19	MET	0	0.004	-0.002	5.160	-5.263	-5.249	-0.001	-0.007	-0.005	0.000
24	A	21	GLU	-1	-0.841	-0.916	3.772	-40.541	-39.983	0.004	-0.214	-0.348	-0.001
229	A	226	GLU	-1	-0.855	-0.900	2.808	-34.292	-32.786	0.793	-0.596	-1.703	0.007
230	A	227	ILE	0	0.013	0.007	4.775	2.699	2.821	-0.001	-0.012	-0.109	0.000
7	A	4	TYR	0	0.003	-0.005	8.961	1.558	1.558	0.000	0.000	0.000	0.000
8	A	5	GLY	0	0.067	0.031	12.784	-0.402	-0.402	0.000	0.000	0.000	0.000
9	A	6	THR	0	-0.034	-0.027	16.170	0.239	0.239	0.000	0.000	0.000	0.000
10	A	7	MET	0	-0.026	-0.011	19.236	-0.348	-0.348	0.000	0.000	0.000	0.000
11	A	8	PHE	0	-0.001	-0.008	22.049	0.348	0.348	0.000	0.000	0.000	0.000
12	A	9	ASP	-1	-0.868	-0.930	25.860	-10.811	-10.811	0.000	0.000	0.000	0.000
13	A	10	HIS	0	-0.019	0.001	22.581	-0.077	-0.077	0.000	0.000	0.000	0.000
14	A	11	LYS	1	0.877	0.955	24.905	9.886	9.886	0.000	0.000	0.000	0.000
15	A	12	VAL	0	-0.011	-0.001	21.145	0.072	0.072	0.000	0.000	0.000	0.000
16	A	13	ARG	1	0.891	0.951	19.342	13.643	13.643	0.000	0.000	0.000	0.000
17	A	14	PHE	0	0.013	-0.009	13.556	0.083	0.083	0.000	0.000	0.000	0.000
18	A	15	SER	0	-0.007	-0.015	13.103	-1.306	-1.306	0.000	0.000	0.000	0.000
19	A	16	ILE	0	-0.007	-0.006	9.411	0.708	0.708	0.000	0.000	0.000	0.000
20	A	17	VAL	0	0.006	0.007	7.735	-2.586	-2.586	0.000	0.000	0.000	0.000
23	A	20	ARG	1	0.896	0.949	6.899	38.064	38.064	0.000	0.000	0.000	0.000
25	A	22	VAL	0	0.018	0.016	6.619	2.476	2.476	0.000	0.000	0.000	0.000
26	A	23	VAL	0	0.001	0.006	9.088	2.090	2.090	0.000	0.000	0.000	0.000
27	A	24	GLU	-1	-0.716	-0.809	10.695	-17.506	-17.506	0.000	0.000	0.000	0.000
28	A	25	GLU	-1	-0.833	-0.899	11.233	-17.325	-17.325	0.000	0.000	0.000	0.000
29	A	26	ALA	0	0.002	-0.003	12.912	1.301	1.301	0.000	0.000	0.000	0.000
30	A	27	ARG	1	0.829	0.880	15.037	17.774	17.774	0.000	0.000	0.000	0.000
31	A	28	ASN	0	-0.029	-0.036	14.625	1.613	1.613	0.000	0.000	0.000	0.000
32	A	29	ARG	1	0.777	0.896	15.049	16.242	16.242	0.000	0.000	0.000	0.000
33	A	30	HIS	0	-0.037	-0.029	18.768	1.015	1.015	0.000	0.000	0.000	0.000
34	A	31	ALA	0	-0.006	0.005	20.539	0.564	0.564	0.000	0.000	0.000	0.000
35	A	32	LEU	0	-0.059	-0.006	18.037	0.573	0.573	0.000	0.000	0.000	0.000
36	A	33	SER	0	0.022	0.004	21.606	-0.341	-0.341	0.000	0.000	0.000	0.000
37	A	34	TYR	0	0.023	0.009	20.508	-0.617	-0.617	0.000	0.000	0.000	0.000
38	A	35	LEU	0	0.009	0.020	21.114	-0.621	-0.621	0.000	0.000	0.000	0.000
39	A	36	ALA	0	0.033	0.014	22.401	-0.302	-0.302	0.000	0.000	0.000	0.000
40	A	37	THR	0	-0.023	-0.029	16.452	-0.535	-0.535	0.000	0.000	0.000	0.000
41	A	38	VAL	0	-0.034	-0.016	17.520	-0.906	-0.906	0.000	0.000	0.000	0.000
42	A	39	VAL	0	0.000	0.005	19.055	-0.399	-0.399	0.000	0.000	0.000	0.000
43	A	40	LEU	0	0.010	0.004	17.683	-0.122	-0.122	0.000	0.000	0.000	0.000
44	A	41	GLY	0	0.030	0.006	15.117	-0.522	-0.522	0.000	0.000	0.000	0.000
45	A	42	ARG	1	0.782	0.860	15.194	13.343	13.343	0.000	0.000	0.000	0.000
46	A	43	ALA	0	0.024	0.019	17.410	-0.222	-0.222	0.000	0.000	0.000	0.000
47	A	44	LEU	0	-0.008	-0.015	13.505	-0.106	-0.106	0.000	0.000	0.000	0.000
48	A	45	ILE	0	-0.037	-0.021	12.129	-0.754	-0.754	0.000	0.000	0.000	0.000
49	A	46	GLY	0	0.023	0.009	13.926	-0.377	-0.377	0.000	0.000	0.000	0.000
50	A	47	ALA	0	0.018	0.008	16.218	0.132	0.132	0.000	0.000	0.000	0.000
51	A	48	ALA	0	0.010	0.003	11.066	-0.013	-0.013	0.000	0.000	0.000	0.000
52	A	49	LEU	0	-0.059	-0.014	12.400	-0.496	-0.496	0.000	0.000	0.000	0.000
53	A	50	VAL	0	0.052	0.033	14.152	-0.016	-0.016	0.000	0.000	0.000	0.000
54	A	51	THR	0	-0.026	-0.028	12.812	0.120	0.120	0.000	0.000	0.000	0.000
55	A	52	PRO	0	-0.040	-0.017	12.911	0.445	0.445	0.000	0.000	0.000	0.000
56	A	53	TRP	0	-0.058	-0.029	15.336	0.579	0.579	0.000	0.000	0.000	0.000
57	A	54	LEU	0	-0.063	-0.001	17.287	0.789	0.789	0.000	0.000	0.000	0.000
58	A	55	ALA	0	0.015	0.002	19.854	-0.066	-0.066	0.000	0.000	0.000	0.000
59	A	56	GLU	-1	-0.833	-0.924	20.167	-12.100	-12.100	0.000	0.000	0.000	0.000
60	A	57	LYS	1	0.806	0.883	19.753	11.953	11.953	0.000	0.000	0.000	0.000
61	A	58	GLU	-1	-0.789	-0.865	20.754	-12.335	-12.335	0.000	0.000	0.000	0.000
62	A	59	ARG	1	0.861	0.921	19.719	11.328	11.328	0.000	0.000	0.000	0.000
63	A	60	TRP	0	0.064	0.043	19.497	0.407	0.407	0.000	0.000	0.000	0.000
64	A	61	THR	0	-0.046	-0.037	20.280	-0.464	-0.464	0.000	0.000	0.000	0.000
65	A	62	LEU	0	0.037	0.044	20.402	0.478	0.478	0.000	0.000	0.000	0.000
66	A	63	ASP	-1	-0.771	-0.867	22.885	-10.519	-10.519	0.000	0.000	0.000	0.000
67	A	64	ILE	0	0.030	0.022	24.004	0.284	0.284	0.000	0.000	0.000	0.000
68	A	65	GLU	-1	-0.846	-0.906	27.153	-9.283	-9.283	0.000	0.000	0.000	0.000
69	A	66	GLY	0	0.037	0.015	30.397	0.119	0.119	0.000	0.000	0.000	0.000
70	A	67	ASN	0	-0.035	-0.014	32.747	-0.174	-0.174	0.000	0.000	0.000	0.000
71	A	68	GLY	0	0.059	0.050	32.238	0.203	0.203	0.000	0.000	0.000	0.000
72	A	69	PRO	0	-0.015	-0.013	31.051	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	70	ILE	0	-0.025	-0.021	24.452	-0.067	-0.067	0.000	0.000	0.000	0.000
74	A	71	ARG	1	0.892	0.960	28.890	9.238	9.238	0.000	0.000	0.000	0.000
75	A	72	ARG	1	0.772	0.841	27.546	9.947	9.947	0.000	0.000	0.000	0.000
76	A	73	VAL	0	0.014	0.002	21.996	-0.242	-0.242	0.000	0.000	0.000	0.000
77	A	74	VAL	0	-0.034	-0.001	22.765	0.092	0.092	0.000	0.000	0.000	0.000
78	A	75	ALA	0	-0.006	-0.010	17.668	-0.457	-0.457	0.000	0.000	0.000	0.000
79	A	76	GLN	0	0.013	0.010	18.946	0.215	0.215	0.000	0.000	0.000	0.000
80	A	77	SER	0	-0.030	-0.033	15.185	-0.528	-0.528	0.000	0.000	0.000	0.000
81	A	78	THR	0	-0.028	-0.032	15.238	0.521	0.521	0.000	0.000	0.000	0.000
82	A	79	SER	0	0.030	0.013	15.064	-0.774	-0.774	0.000	0.000	0.000	0.000
83	A	80	GLU	-1	-0.858	-0.895	13.615	-15.439	-15.439	0.000	0.000	0.000	0.000
84	A	81	PHE	0	0.023	0.010	9.494	-1.329	-1.329	0.000	0.000	0.000	0.000
85	A	82	THR	0	-0.097	-0.046	10.002	-1.084	-1.084	0.000	0.000	0.000	0.000
86	A	83	VAL	0	0.022	-0.006	11.339	0.516	0.516	0.000	0.000	0.000	0.000
87	A	84	ARG	1	0.797	0.856	13.881	12.941	12.941	0.000	0.000	0.000	0.000
88	A	85	GLY	0	0.047	0.007	16.454	0.294	0.294	0.000	0.000	0.000	0.000
89	A	86	TYR	0	-0.007	0.015	18.919	0.164	0.164	0.000	0.000	0.000	0.000
90	A	87	VAL	0	0.035	0.018	21.769	-0.031	-0.031	0.000	0.000	0.000	0.000
91	A	88	ALA	0	-0.024	-0.006	24.342	0.149	0.149	0.000	0.000	0.000	0.000
92	A	89	ASN	0	-0.010	-0.008	27.182	0.292	0.292	0.000	0.000	0.000	0.000
93	A	90	PRO	0	0.038	0.022	23.789	-0.211	-0.211	0.000	0.000	0.000	0.000
94	A	91	LYS	1	0.909	0.931	24.551	10.964	10.964	0.000	0.000	0.000	0.000
95	A	92	VAL	0	-0.008	0.019	25.898	0.269	0.269	0.000	0.000	0.000	0.000
96	A	93	GLU	-1	-0.927	-0.952	27.096	-10.792	-10.792	0.000	0.000	0.000	0.000
97	A	94	LEU	0	-0.020	-0.017	29.440	0.329	0.329	0.000	0.000	0.000	0.000
98	A	95	PRO	0	0.004	0.005	30.053	-0.256	-0.256	0.000	0.000	0.000	0.000
99	A	96	LEU	0	-0.030	-0.003	26.137	-0.257	-0.257	0.000	0.000	0.000	0.000
100	A	97	ASN	0	0.063	0.021	27.547	0.333	0.333	0.000	0.000	0.000	0.000
101	A	98	GLU	-1	-0.876	-0.948	30.594	-9.177	-9.177	0.000	0.000	0.000	0.000
102	A	99	LYS	1	0.926	0.973	28.083	10.537	10.537	0.000	0.000	0.000	0.000
103	A	100	GLY	0	0.024	0.018	27.305	-0.493	-0.493	0.000	0.000	0.000	0.000
104	A	101	LYS	1	0.827	0.908	22.571	12.408	12.408	0.000	0.000	0.000	0.000
105	A	102	PHE	0	0.053	0.011	22.037	0.459	0.459	0.000	0.000	0.000	0.000
106	A	103	ASP	-1	-0.833	-0.912	25.242	-10.805	-10.805	0.000	0.000	0.000	0.000
107	A	104	VAL	0	0.014	-0.007	22.526	0.105	0.105	0.000	0.000	0.000	0.000
108	A	105	ALA	0	0.043	0.039	25.831	0.195	0.195	0.000	0.000	0.000	0.000
109	A	106	GLY	0	0.030	0.017	28.951	0.301	0.301	0.000	0.000	0.000	0.000
110	A	107	ALA	0	-0.031	-0.033	27.068	0.265	0.265	0.000	0.000	0.000	0.000
111	A	108	ILE	0	-0.038	-0.016	25.037	0.132	0.132	0.000	0.000	0.000	0.000
112	A	109	GLY	0	0.014	0.019	29.455	0.307	0.307	0.000	0.000	0.000	0.000
113	A	110	GLN	0	-0.022	-0.018	32.447	-0.243	-0.243	0.000	0.000	0.000	0.000
114	A	111	GLY	0	0.033	-0.005	32.772	0.109	0.109	0.000	0.000	0.000	0.000
115	A	112	VAL	0	-0.062	-0.018	31.886	0.088	0.088	0.000	0.000	0.000	0.000
116	A	113	LEU	0	0.019	0.013	24.949	-0.275	-0.275	0.000	0.000	0.000	0.000
117	A	114	ARG	1	0.746	0.840	28.012	9.914	9.914	0.000	0.000	0.000	0.000
118	A	115	VAL	0	0.013	0.009	24.327	-0.476	-0.476	0.000	0.000	0.000	0.000
119	A	116	VAL	0	-0.054	-0.024	25.565	0.489	0.489	0.000	0.000	0.000	0.000
120	A	117	ARG	1	0.856	0.908	24.058	11.424	11.424	0.000	0.000	0.000	0.000
121	A	118	ASP	-1	-0.889	-0.956	24.723	-10.335	-10.335	0.000	0.000	0.000	0.000
122	A	119	LEU	0	0.013	-0.001	24.532	-0.408	-0.408	0.000	0.000	0.000	0.000
123	A	120	GLY	0	0.027	0.027	26.601	0.160	0.160	0.000	0.000	0.000	0.000
124	A	121	LEU	0	-0.032	-0.007	28.264	0.356	0.356	0.000	0.000	0.000	0.000
125	A	122	LYS	1	0.933	0.949	31.598	7.455	7.455	0.000	0.000	0.000	0.000
126	A	123	THR	0	0.018	0.017	32.902	0.160	0.160	0.000	0.000	0.000	0.000
127	A	124	PRO	0	-0.005	0.012	28.568	-0.024	-0.024	0.000	0.000	0.000	0.000
128	A	125	PHE	0	0.018	0.012	29.673	0.320	0.320	0.000	0.000	0.000	0.000
129	A	126	VAL	0	-0.014	-0.018	29.471	-0.344	-0.344	0.000	0.000	0.000	0.000
130	A	127	SER	0	-0.001	0.017	29.955	0.230	0.230	0.000	0.000	0.000	0.000
131	A	128	GLN	0	0.038	0.002	30.359	-0.341	-0.341	0.000	0.000	0.000	0.000
132	A	129	VAL	0	0.004	0.017	29.998	0.236	0.236	0.000	0.000	0.000	0.000
133	A	130	PRO	0	0.012	0.001	32.206	-0.103	-0.103	0.000	0.000	0.000	0.000
134	A	131	LEU	0	-0.046	-0.018	28.462	-0.283	-0.283	0.000	0.000	0.000	0.000
135	A	132	VAL	0	-0.044	-0.011	29.881	0.328	0.328	0.000	0.000	0.000	0.000
136	A	133	SER	0	-0.052	-0.064	28.479	0.118	0.118	0.000	0.000	0.000	0.000
137	A	134	GLY	0	0.015	0.011	27.979	0.121	0.121	0.000	0.000	0.000	0.000
138	A	135	GLU	-1	-0.838	-0.908	24.593	-12.894	-12.894	0.000	0.000	0.000	0.000
139	A	136	ILE	0	-0.021	-0.006	20.825	-0.940	-0.940	0.000	0.000	0.000	0.000
140	A	137	ALA	0	-0.033	-0.024	20.535	0.008	0.008	0.000	0.000	0.000	0.000
141	A	138	GLU	-1	-0.828	-0.894	22.001	-11.102	-11.102	0.000	0.000	0.000	0.000
142	A	139	ASP	-1	-0.740	-0.875	25.462	-11.103	-11.103	0.000	0.000	0.000	0.000
143	A	140	LEU	0	0.006	-0.001	20.384	0.279	0.279	0.000	0.000	0.000	0.000
144	A	141	ALA	0	-0.013	-0.006	23.602	0.065	0.065	0.000	0.000	0.000	0.000
145	A	142	TYR	0	0.013	0.005	24.828	0.339	0.339	0.000	0.000	0.000	0.000
146	A	143	TYR	0	-0.026	-0.047	25.187	0.455	0.455	0.000	0.000	0.000	0.000
147	A	144	PHE	0	0.008	-0.004	21.600	0.148	0.148	0.000	0.000	0.000	0.000
148	A	145	ALA	0	-0.006	0.008	26.672	0.268	0.268	0.000	0.000	0.000	0.000
149	A	146	VAL	0	-0.051	-0.020	29.292	0.374	0.374	0.000	0.000	0.000	0.000
150	A	147	SER	0	-0.054	-0.036	29.802	0.309	0.309	0.000	0.000	0.000	0.000
151	A	148	GLU	-1	-0.844	-0.904	25.856	-11.772	-11.772	0.000	0.000	0.000	0.000
152	A	149	GLN	0	-0.012	0.010	29.545	0.107	0.107	0.000	0.000	0.000	0.000
153	A	150	ILE	0	0.013	0.016	24.358	0.028	0.028	0.000	0.000	0.000	0.000
154	A	151	PRO	0	0.001	0.010	26.790	-0.257	-0.257	0.000	0.000	0.000	0.000
155	A	152	SER	0	-0.013	-0.013	23.220	-0.636	-0.636	0.000	0.000	0.000	0.000
156	A	153	ALA	0	0.017	0.018	22.149	0.357	0.357	0.000	0.000	0.000	0.000
157	A	154	PHE	0	0.005	0.001	18.217	-0.864	-0.864	0.000	0.000	0.000	0.000
158	A	155	SER	0	-0.018	0.003	17.397	0.609	0.609	0.000	0.000	0.000	0.000
159	A	156	ILE	0	0.005	-0.007	15.895	-1.362	-1.362	0.000	0.000	0.000	0.000
160	A	157	GLY	0	-0.022	-0.011	15.231	1.141	1.141	0.000	0.000	0.000	0.000
161	A	158	VAL	0	-0.001	-0.006	14.501	-1.635	-1.635	0.000	0.000	0.000	0.000
162	A	159	LEU	0	-0.036	-0.015	14.294	1.276	1.276	0.000	0.000	0.000	0.000
163	A	160	VAL	0	-0.018	-0.015	14.688	-1.416	-1.416	0.000	0.000	0.000	0.000
164	A	161	ASP	-1	-0.780	-0.869	17.182	-16.940	-16.940	0.000	0.000	0.000	0.000
165	A	162	SER	0	0.015	0.004	19.217	-0.060	-0.060	0.000	0.000	0.000	0.000
166	A	163	ASP	-1	-0.882	-0.925	16.328	-16.296	-16.296	0.000	0.000	0.000	0.000
167	A	164	GLY	0	0.009	0.006	15.242	-1.047	-1.047	0.000	0.000	0.000	0.000
168	A	165	VAL	0	-0.062	-0.045	11.881	0.041	0.041	0.000	0.000	0.000	0.000
169	A	166	LYS	1	0.774	0.873	11.508	16.715	16.715	0.000	0.000	0.000	0.000
170	A	167	ILE	0	-0.023	-0.020	10.076	-3.710	-3.710	0.000	0.000	0.000	0.000
171	A	168	ALA	0	0.027	0.011	10.261	2.674	2.674	0.000	0.000	0.000	0.000
172	A	169	GLY	0	0.003	0.005	9.700	-3.695	-3.695	0.000	0.000	0.000	0.000
173	A	170	GLY	0	0.062	0.018	11.292	2.410	2.410	0.000	0.000	0.000	0.000
174	A	171	PHE	0	0.022	0.004	11.981	-2.208	-2.208	0.000	0.000	0.000	0.000
175	A	172	ALA	0	0.009	0.011	14.455	1.166	1.166	0.000	0.000	0.000	0.000
176	A	173	VAL	0	0.007	0.002	16.949	-0.639	-0.639	0.000	0.000	0.000	0.000
177	A	174	GLN	0	0.021	0.007	19.593	0.210	0.210	0.000	0.000	0.000	0.000
178	A	175	ILE	0	0.023	0.021	22.457	-0.200	-0.200	0.000	0.000	0.000	0.000
179	A	176	ILE	0	-0.019	-0.022	23.439	0.222	0.222	0.000	0.000	0.000	0.000
180	A	177	ASP	-1	-0.827	-0.881	26.677	-9.526	-9.526	0.000	0.000	0.000	0.000
181	A	178	ARG	1	0.884	0.920	29.674	9.422	9.422	0.000	0.000	0.000	0.000
182	A	179	THR	0	-0.058	-0.041	32.002	0.229	0.229	0.000	0.000	0.000	0.000
183	A	180	LEU	0	-0.026	-0.006	27.141	0.042	0.042	0.000	0.000	0.000	0.000
184	A	181	GLU	-1	-0.836	-0.919	31.175	-9.603	-9.603	0.000	0.000	0.000	0.000
185	A	182	GLN	0	-0.026	-0.038	31.618	-0.351	-0.351	0.000	0.000	0.000	0.000
186	A	183	GLU	-1	-0.910	-0.949	30.666	-10.654	-10.654	0.000	0.000	0.000	0.000
187	A	184	LYS	1	0.935	0.972	26.744	11.394	11.394	0.000	0.000	0.000	0.000
188	A	185	VAL	0	-0.016	0.002	27.414	-0.547	-0.547	0.000	0.000	0.000	0.000
189	A	186	GLU	-1	-0.849	-0.922	28.201	-9.641	-9.641	0.000	0.000	0.000	0.000
190	A	187	MET	0	-0.071	-0.018	24.682	-0.157	-0.157	0.000	0.000	0.000	0.000
191	A	188	ILE	0	0.009	0.007	22.748	-0.520	-0.520	0.000	0.000	0.000	0.000
192	A	189	GLU	-1	-0.932	-0.970	24.159	-11.153	-11.153	0.000	0.000	0.000	0.000
193	A	190	LYS	1	0.908	0.951	26.011	10.257	10.257	0.000	0.000	0.000	0.000
194	A	191	ASN	0	-0.052	-0.035	22.182	0.247	0.247	0.000	0.000	0.000	0.000
195	A	192	ILE	0	-0.016	-0.016	20.234	-0.622	-0.622	0.000	0.000	0.000	0.000
196	A	193	LYS	1	0.917	0.963	22.142	10.349	10.349	0.000	0.000	0.000	0.000
197	A	194	ASN	0	-0.042	-0.021	24.045	0.456	0.456	0.000	0.000	0.000	0.000
198	A	195	LEU	0	-0.030	0.003	17.318	-0.380	-0.380	0.000	0.000	0.000	0.000
199	A	196	PRO	0	-0.060	-0.026	18.059	0.385	0.385	0.000	0.000	0.000	0.000
200	A	197	SER	0	0.040	0.021	18.138	-0.418	-0.418	0.000	0.000	0.000	0.000
201	A	198	ILE	0	0.052	0.026	12.740	-0.305	-0.305	0.000	0.000	0.000	0.000
202	A	199	SER	0	-0.040	-0.019	13.845	-1.438	-1.438	0.000	0.000	0.000	0.000
203	A	200	LYS	1	0.842	0.919	15.173	15.683	15.683	0.000	0.000	0.000	0.000
204	A	201	LEU	0	0.040	0.024	13.554	-0.834	-0.834	0.000	0.000	0.000	0.000
205	A	202	PHE	0	-0.029	-0.026	9.538	-1.605	-1.605	0.000	0.000	0.000	0.000
206	A	203	GLN	0	-0.095	-0.061	9.769	-3.072	-3.072	0.000	0.000	0.000	0.000
207	A	204	GLU	-1	-0.862	-0.909	12.162	-16.799	-16.799	0.000	0.000	0.000	0.000
208	A	205	ALA	0	-0.024	-0.013	11.946	1.231	1.231	0.000	0.000	0.000	0.000
209	A	206	GLU	-1	-0.893	-0.927	6.057	-47.697	-47.697	0.000	0.000	0.000	0.000
210	A	207	PRO	0	-0.030	-0.034	5.950	3.194	3.194	0.000	0.000	0.000	0.000
211	A	208	LEU	0	0.044	0.015	9.098	2.317	2.317	0.000	0.000	0.000	0.000
212	A	209	ASP	-1	-0.808	-0.904	11.630	-22.982	-22.982	0.000	0.000	0.000	0.000
213	A	210	VAL	0	-0.088	-0.046	11.879	1.911	1.911	0.000	0.000	0.000	0.000
214	A	211	LEU	0	0.004	0.004	12.392	1.492	1.492	0.000	0.000	0.000	0.000
215	A	212	GLU	-1	-0.873	-0.940	15.377	-16.012	-16.012	0.000	0.000	0.000	0.000
216	A	213	ARG	1	0.880	0.932	15.530	19.340	19.340	0.000	0.000	0.000	0.000
217	A	214	ILE	0	-0.013	0.000	16.288	0.847	0.847	0.000	0.000	0.000	0.000
218	A	215	PHE	0	0.000	-0.008	17.595	0.880	0.880	0.000	0.000	0.000	0.000
219	A	216	GLY	0	-0.006	0.013	21.358	0.689	0.689	0.000	0.000	0.000	0.000
220	A	217	GLU	-1	-0.893	-0.955	21.763	-12.280	-12.280	0.000	0.000	0.000	0.000
221	A	218	LYS	1	0.866	0.938	17.555	16.498	16.498	0.000	0.000	0.000	0.000
222	A	219	VAL	0	0.033	0.011	14.537	0.594	0.594	0.000	0.000	0.000	0.000
223	A	220	GLY	0	0.016	0.011	17.678	-0.198	-0.198	0.000	0.000	0.000	0.000
224	A	221	PHE	0	-0.040	-0.020	15.560	-1.074	-1.074	0.000	0.000	0.000	0.000
225	A	222	VAL	0	-0.030	-0.018	11.009	-0.102	-0.102	0.000	0.000	0.000	0.000
226	A	223	GLU	-1	-0.921	-0.939	11.680	-19.098	-19.098	0.000	0.000	0.000	0.000
227	A	224	THR	0	-0.053	-0.046	6.511	-2.924	-2.924	0.000	0.000	0.000	0.000
228	A	225	ALA	0	0.029	0.021	6.904	2.196	2.196	0.000	0.000	0.000	0.000
231	A	228	LYS	1	0.857	0.913	5.720	23.692	23.692	0.000	0.000	0.000	0.000
232	A	229	TYR	0	0.049	0.012	8.415	0.830	0.830	0.000	0.000	0.000	0.000
233	A	230	LYS	1	0.929	0.961	11.488	15.590	15.590	0.000	0.000	0.000	0.000
234	A	231	CYS	-1	-0.828	-0.744	14.245	-12.418	-12.418	0.000	0.000	0.000	0.000
235	A	232	ASP	-1	-0.818	-0.916	18.067	-11.850	-11.850	0.000	0.000	0.000	0.000
236	A	233	CYS	0	-0.028	-0.043	20.748	0.559	0.559	0.000	0.000	0.000	0.000
237	A	234	ASN	0	0.049	0.021	22.476	-0.122	-0.122	0.000	0.000	0.000	0.000
238	A	235	ARG	1	0.840	0.876	25.118	8.943	8.943	0.000	0.000	0.000	0.000
239	A	236	GLU	-1	-0.914	-0.942	28.528	-9.004	-9.004	0.000	0.000	0.000	0.000
240	A	237	LYS	1	0.880	0.924	24.033	11.054	11.054	0.000	0.000	0.000	0.000
241	A	238	ALA	0	-0.026	-0.001	28.752	0.147	0.147	0.000	0.000	0.000	0.000
242	A	239	LYS	1	0.929	0.974	30.486	7.872	7.872	0.000	0.000	0.000	0.000
243	A	240	ASN	0	0.036	0.004	32.040	0.370	0.370	0.000	0.000	0.000	0.000
244	A	241	ALA	0	-0.051	-0.028	31.507	0.145	0.145	0.000	0.000	0.000	0.000
245	A	242	LEU	0	-0.007	-0.004	33.626	0.132	0.132	0.000	0.000	0.000	0.000
246	A	243	LEU	0	0.042	0.024	36.522	0.176	0.176	0.000	0.000	0.000	0.000
247	A	244	VAL	0	-0.043	-0.011	35.687	0.175	0.175	0.000	0.000	0.000	0.000
248	A	245	LEU	0	-0.037	0.010	36.827	0.046	0.046	0.000	0.000	0.000	0.000
249	A	246	ASP	-1	-0.870	-0.938	40.057	-6.443	-6.443	0.000	0.000	0.000	0.000
250	A	247	LYS	1	0.850	0.903	43.840	6.008	6.008	0.000	0.000	0.000	0.000
251	A	248	LYS	1	0.929	0.970	46.126	6.265	6.265	0.000	0.000	0.000	0.000
252	A	249	GLU	-1	-0.844	-0.925	40.486	-7.257	-7.257	0.000	0.000	0.000	0.000
253	A	250	LEU	0	0.035	0.015	39.553	-0.055	-0.055	0.000	0.000	0.000	0.000
254	A	251	GLU	-1	-0.799	-0.890	42.929	-6.063	-6.063	0.000	0.000	0.000	0.000
255	A	252	ASP	-1	-0.904	-0.950	44.720	-6.284	-6.284	0.000	0.000	0.000	0.000
256	A	253	MET	0	-0.024	-0.008	37.375	-0.082	-0.082	0.000	0.000	0.000	0.000
257	A	254	ARG	1	0.813	0.895	42.189	6.166	6.166	0.000	0.000	0.000	0.000
258	A	255	LYS	1	0.824	0.898	44.292	6.199	6.199	0.000	0.000	0.000	0.000
259	A	256	GLU	-1	-0.962	-0.958	41.605	-6.807	-6.807	0.000	0.000	0.000	0.000
260	A	257	GLY	0	-0.005	0.000	42.532	-0.117	-0.117	0.000	0.000	0.000	0.000
261	A	258	LYS	1	0.819	0.890	35.956	7.846	7.846	0.000	0.000	0.000	0.000
262	A	259	GLY	0	0.065	0.041	37.469	0.080	0.080	0.000	0.000	0.000	0.000
263	A	260	GLU	-1	-0.892	-0.939	32.622	-8.894	-8.894	0.000	0.000	0.000	0.000
264	A	261	VAL	0	0.027	0.029	29.357	0.022	0.022	0.000	0.000	0.000	0.000
265	A	262	VAL	0	-0.008	-0.010	26.066	-0.212	-0.212	0.000	0.000	0.000	0.000
266	A	263	CYS	0	-0.058	-0.037	22.341	0.121	0.121	0.000	0.000	0.000	0.000
267	A	264	LYS	1	0.952	0.962	23.775	10.332	10.332	0.000	0.000	0.000	0.000
268	A	265	TRP	0	0.069	0.011	19.970	-0.213	-0.213	0.000	0.000	0.000	0.000
269	A	266	CYS	0	-0.034	-0.027	18.543	-0.550	-0.550	0.000	0.000	0.000	0.000
270	A	267	ASN	0	-0.001	-0.002	19.765	0.169	0.169	0.000	0.000	0.000	0.000
271	A	268	THR	0	-0.011	-0.018	20.927	0.077	0.077	0.000	0.000	0.000	0.000
272	A	269	ARG	1	0.893	0.936	23.335	9.913	9.913	0.000	0.000	0.000	0.000
273	A	270	TYR	0	-0.019	-0.029	23.544	-0.089	-0.089	0.000	0.000	0.000	0.000
274	A	271	VAL	0	0.038	0.021	29.383	0.154	0.154	0.000	0.000	0.000	0.000
275	A	272	PHE	0	-0.028	-0.010	31.892	-0.149	-0.149	0.000	0.000	0.000	0.000
276	A	273	SER	0	0.015	-0.009	35.719	0.136	0.136	0.000	0.000	0.000	0.000
277	A	274	GLU	-1	-0.846	-0.931	39.070	-6.530	-6.530	0.000	0.000	0.000	0.000
278	A	275	GLU	-1	-0.832	-0.917	42.745	-6.439	-6.439	0.000	0.000	0.000	0.000
279	A	276	GLU	-1	-0.830	-0.876	35.574	-8.125	-8.125	0.000	0.000	0.000	0.000
280	A	277	LEU	0	0.013	-0.007	38.819	-0.105	-0.105	0.000	0.000	0.000	0.000
281	A	278	GLU	-1	-0.852	-0.905	41.357	-6.206	-6.206	0.000	0.000	0.000	0.000
282	A	279	GLU	-1	-0.917	-0.980	39.853	-7.145	-7.145	0.000	0.000	0.000	0.000
283	A	280	LEU	0	-0.048	-0.020	37.598	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	281	LEU	0	-0.040	-0.029	42.002	0.080	0.080	0.000	0.000	0.000	0.000
285	A	282	LYS	1	0.870	0.955	45.447	6.473	6.473	0.000	0.000	0.000	0.000
286	A	283	PHE	0	0.054	0.017	41.879	0.051	0.051	0.000	0.000	0.000	0.000
287	A	284	LYS	1	0.778	0.872	41.806	6.931	6.931	0.000	0.000	0.000	0.000
288	A	285	VAL	0	-0.111	-0.055	45.661	0.078	0.078	0.000	0.000	0.000	0.000
289	A	286	ASP	-1	-0.979	-0.980	47.415	-5.885	-5.885	0.000	0.000	0.000	0.000
290	A	287	ASP	-2	-1.954	-1.953	43.629	-12.803	-12.803	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-2:HIS)