FMO DATABASE

FMODB ID: 199MZ

Calculation Name: 2QHP-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 1,2-ethanediol

Ligand 3-letter code: EDO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2QHP

Chain ID: A

ChEMBL ID:

UniProt ID: Q8A6W9

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	294
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4296398.334287
FMO2-HF: Nuclear repulsion	4181157.597883
FMO2-HF: Total energy	-115240.736404
FMO2-MP2: Total energy	-115573.848697

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:ASN)

Summations of interaction energy for fragment #1(A:2:ASN)

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.
-153.156	-149.743	18.888	-9.626	-12.672	-0.109

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.796 / q_NPA : 0.894

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	4	ILE	0	0.001	0.041	2.526	2.849	8.244	0.395	-2.584	-3.205	-0.009
4	A	5	ILE	0	-0.014	0.005	4.449	-3.528	-3.507	-0.001	-0.010	-0.009	0.000
112	A	113	ASN	0	-0.105	-0.058	2.262	-14.514	-12.907	4.362	-2.024	-3.946	-0.011
113	A	114	THR	0	0.036	0.010	1.787	-21.922	-26.670	14.122	-4.614	-4.760	-0.087
114	A	115	ARG	1	0.823	0.912	3.740	35.392	36.226	0.011	-0.336	-0.508	-0.002
115	A	116	ALA	0	0.033	-0.004	4.860	4.962	5.088	-0.001	-0.010	-0.114	0.000
145	A	146	GLN	0	0.014	0.016	3.563	7.514	7.692	0.000	-0.048	-0.130	0.000
5	A	6	VAL	0	0.030	0.007	7.345	1.917	1.917	0.000	0.000	0.000	0.000
6	A	7	GLY	0	0.015	0.024	9.968	0.572	0.572	0.000	0.000	0.000	0.000
7	A	8	MET	0	-0.050	-0.023	13.297	0.115	0.115	0.000	0.000	0.000	0.000
8	A	9	GLY	0	0.027	-0.007	15.147	0.403	0.403	0.000	0.000	0.000	0.000
9	A	10	GLU	-1	-0.857	-0.914	18.911	-14.052	-14.052	0.000	0.000	0.000	0.000
10	A	11	ALA	0	-0.026	-0.020	20.392	-0.473	-0.473	0.000	0.000	0.000	0.000
11	A	12	LEU	0	-0.062	-0.021	22.464	0.303	0.303	0.000	0.000	0.000	0.000
12	A	13	TRP	0	0.008	-0.013	26.192	-0.093	-0.093	0.000	0.000	0.000	0.000
13	A	14	ASP	-1	-0.887	-0.939	29.301	-10.317	-10.317	0.000	0.000	0.000	0.000
14	A	15	VAL	0	-0.060	-0.048	31.582	0.055	0.055	0.000	0.000	0.000	0.000
15	A	16	LEU	0	0.000	0.004	34.482	0.031	0.031	0.000	0.000	0.000	0.000
16	A	17	PRO	0	0.004	-0.004	37.712	0.065	0.065	0.000	0.000	0.000	0.000
17	A	18	GLU	-1	-0.913	-0.962	39.005	-7.832	-7.832	0.000	0.000	0.000	0.000
18	A	19	GLY	0	-0.027	-0.001	37.409	0.011	0.011	0.000	0.000	0.000	0.000
19	A	20	LYS	1	0.801	0.885	31.586	9.207	9.207	0.000	0.000	0.000	0.000
20	A	21	LYS	1	0.898	0.965	30.281	9.784	9.784	0.000	0.000	0.000	0.000
21	A	22	ILE	0	0.012	0.013	23.605	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	23	GLY	0	0.029	0.010	25.511	0.009	0.009	0.000	0.000	0.000	0.000
23	A	24	GLY	0	0.022	0.000	22.568	-0.138	-0.138	0.000	0.000	0.000	0.000
24	A	25	ALA	0	0.013	0.020	21.059	-0.336	-0.336	0.000	0.000	0.000	0.000
25	A	26	PRO	0	-0.053	-0.018	16.570	-0.719	-0.719	0.000	0.000	0.000	0.000
26	A	27	ALA	0	0.052	0.020	16.414	-1.030	-1.030	0.000	0.000	0.000	0.000
27	A	28	ASN	0	0.015	-0.003	18.086	-0.332	-0.332	0.000	0.000	0.000	0.000
28	A	29	PHE	0	-0.013	-0.010	12.426	-0.164	-0.164	0.000	0.000	0.000	0.000
29	A	30	ALA	0	0.030	0.010	13.535	-0.788	-0.788	0.000	0.000	0.000	0.000
30	A	31	TYR	0	0.012	-0.004	14.558	-0.713	-0.713	0.000	0.000	0.000	0.000
31	A	32	HIS	0	0.025	-0.007	17.290	-0.505	-0.505	0.000	0.000	0.000	0.000
32	A	33	VAL	0	-0.019	-0.004	12.274	-0.110	-0.110	0.000	0.000	0.000	0.000
33	A	34	SER	0	-0.070	-0.036	13.930	-0.437	-0.437	0.000	0.000	0.000	0.000
34	A	35	GLN	0	0.046	0.024	14.801	0.831	0.831	0.000	0.000	0.000	0.000
35	A	36	PHE	0	-0.007	-0.013	16.147	0.726	0.726	0.000	0.000	0.000	0.000
36	A	37	GLY	0	0.001	0.010	14.769	-0.706	-0.706	0.000	0.000	0.000	0.000
37	A	38	PHE	0	-0.047	-0.020	9.629	-2.343	-2.343	0.000	0.000	0.000	0.000
38	A	39	ASP	-1	-0.803	-0.879	7.215	-27.969	-27.969	0.000	0.000	0.000	0.000
39	A	40	SER	0	-0.026	-0.018	7.692	-3.606	-3.606	0.000	0.000	0.000	0.000
40	A	41	ARG	1	0.791	0.862	7.438	28.983	28.983	0.000	0.000	0.000	0.000
41	A	42	VAL	0	0.051	0.030	10.786	-0.378	-0.378	0.000	0.000	0.000	0.000
42	A	43	VAL	0	-0.004	-0.004	11.369	-0.235	-0.235	0.000	0.000	0.000	0.000
43	A	44	SER	0	0.009	-0.039	14.285	0.721	0.721	0.000	0.000	0.000	0.000
44	A	45	ALA	0	-0.008	-0.008	17.997	-0.427	-0.427	0.000	0.000	0.000	0.000
45	A	46	VAL	0	-0.023	-0.008	20.774	0.323	0.323	0.000	0.000	0.000	0.000
46	A	47	GLY	0	0.095	0.049	23.862	-0.060	-0.060	0.000	0.000	0.000	0.000
47	A	48	ASN	0	-0.053	-0.025	26.693	-0.393	-0.393	0.000	0.000	0.000	0.000
48	A	49	ASP	-1	-0.789	-0.877	28.623	-9.790	-9.790	0.000	0.000	0.000	0.000
49	A	50	GLU	-1	-0.865	-0.931	29.167	-8.891	-8.891	0.000	0.000	0.000	0.000
50	A	51	LEU	0	0.020	0.012	29.862	-0.179	-0.179	0.000	0.000	0.000	0.000
51	A	52	GLY	0	0.050	0.021	25.875	-0.333	-0.333	0.000	0.000	0.000	0.000
52	A	53	ASP	-1	-0.853	-0.909	25.100	-10.980	-10.980	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.832	-0.894	26.265	-9.685	-9.685	0.000	0.000	0.000	0.000
54	A	55	ILE	0	-0.029	-0.006	22.151	-0.260	-0.260	0.000	0.000	0.000	0.000
55	A	56	MET	0	-0.042	-0.019	18.581	-0.577	-0.577	0.000	0.000	0.000	0.000
56	A	57	GLU	-1	-0.835	-0.888	22.197	-11.648	-11.648	0.000	0.000	0.000	0.000
57	A	58	VAL	0	0.033	0.023	24.132	-0.230	-0.230	0.000	0.000	0.000	0.000
58	A	59	PHE	0	-0.014	-0.032	18.975	-0.407	-0.407	0.000	0.000	0.000	0.000
59	A	60	LYS	1	0.823	0.901	19.908	10.983	10.983	0.000	0.000	0.000	0.000
60	A	61	GLU	-1	-0.938	-0.973	21.369	-10.937	-10.937	0.000	0.000	0.000	0.000
61	A	62	LYS	1	0.815	0.899	20.679	12.192	12.192	0.000	0.000	0.000	0.000
62	A	63	GLN	0	-0.047	-0.015	18.281	-1.035	-1.035	0.000	0.000	0.000	0.000
63	A	64	LEU	0	-0.016	0.010	14.986	-1.121	-1.121	0.000	0.000	0.000	0.000
64	A	65	LYS	1	0.901	0.939	10.621	22.959	22.959	0.000	0.000	0.000	0.000
65	A	66	ASN	0	-0.063	-0.044	12.914	-0.510	-0.510	0.000	0.000	0.000	0.000
66	A	67	GLN	0	-0.024	-0.028	9.996	-0.708	-0.708	0.000	0.000	0.000	0.000
67	A	68	ILE	0	-0.030	-0.004	13.491	-0.171	-0.171	0.000	0.000	0.000	0.000
68	A	69	GLU	-1	-0.875	-0.938	16.967	-15.358	-15.358	0.000	0.000	0.000	0.000
69	A	70	ARG	1	0.787	0.868	19.240	11.979	11.979	0.000	0.000	0.000	0.000
70	A	71	VAL	0	-0.021	-0.007	22.626	-0.078	-0.078	0.000	0.000	0.000	0.000
71	A	72	ASP	-1	-0.924	-0.956	25.295	-10.101	-10.101	0.000	0.000	0.000	0.000
72	A	73	TYR	0	-0.042	-0.029	27.151	0.417	0.417	0.000	0.000	0.000	0.000
73	A	74	PRO	0	-0.014	0.001	28.444	-0.208	-0.208	0.000	0.000	0.000	0.000
74	A	75	THR	0	0.030	-0.041	26.281	-0.459	-0.459	0.000	0.000	0.000	0.000
75	A	76	GLY	0	-0.045	-0.007	26.746	0.294	0.294	0.000	0.000	0.000	0.000
76	A	77	THR	0	-0.006	-0.017	28.056	0.087	0.087	0.000	0.000	0.000	0.000
77	A	78	VAL	0	-0.009	-0.012	30.028	-0.043	-0.043	0.000	0.000	0.000	0.000
78	A	79	GLN	0	0.060	0.034	32.784	0.046	0.046	0.000	0.000	0.000	0.000
79	A	80	VAL	0	-0.011	0.026	34.026	0.169	0.169	0.000	0.000	0.000	0.000
80	A	81	THR	0	-0.038	-0.061	37.186	0.184	0.184	0.000	0.000	0.000	0.000
81	A	82	LEU	0	-0.053	-0.021	39.324	0.178	0.178	0.000	0.000	0.000	0.000
82	A	83	ASP	-1	-0.830	-0.872	40.011	-7.707	-7.707	0.000	0.000	0.000	0.000
83	A	84	ASP	-1	-0.850	-0.949	39.178	-8.037	-8.037	0.000	0.000	0.000	0.000
84	A	85	GLU	-1	-0.955	-0.965	42.290	-6.601	-6.601	0.000	0.000	0.000	0.000
85	A	86	GLY	0	-0.008	-0.022	42.743	0.124	0.124	0.000	0.000	0.000	0.000
86	A	87	VAL	0	0.051	0.027	39.221	-0.138	-0.138	0.000	0.000	0.000	0.000
87	A	88	PRO	0	-0.093	-0.039	38.323	-0.219	-0.219	0.000	0.000	0.000	0.000
88	A	89	CYS	0	-0.101	-0.038	38.465	-0.057	-0.057	0.000	0.000	0.000	0.000
89	A	90	TYR	0	0.025	0.016	33.316	-0.186	-0.186	0.000	0.000	0.000	0.000
90	A	91	GLU	0	-0.019	-0.025	35.517	-0.238	-0.238	0.000	0.000	0.000	0.000
91	A	92	ILE	0	-0.024	-0.017	29.487	-0.179	-0.179	0.000	0.000	0.000	0.000
92	A	93	LYS	1	0.963	1.009	32.092	9.193	9.193	0.000	0.000	0.000	0.000
93	A	94	GLU	-1	-0.912	-0.961	31.006	-9.625	-9.625	0.000	0.000	0.000	0.000
94	A	95	GLY	0	-0.023	-0.010	30.854	0.243	0.243	0.000	0.000	0.000	0.000
95	A	96	VAL	0	-0.039	-0.023	27.164	0.189	0.189	0.000	0.000	0.000	0.000
96	A	97	ALA	0	0.015	0.012	24.532	-0.278	-0.278	0.000	0.000	0.000	0.000
97	A	98	TRP	0	0.055	0.026	22.275	-0.478	-0.478	0.000	0.000	0.000	0.000
98	A	99	ASP	-1	-0.805	-0.866	23.000	-11.491	-11.491	0.000	0.000	0.000	0.000
99	A	100	ASN	0	-0.057	-0.044	24.294	0.031	0.031	0.000	0.000	0.000	0.000
100	A	101	ILE	0	0.033	0.027	17.355	-0.126	-0.126	0.000	0.000	0.000	0.000
101	A	102	PRO	0	0.024	0.034	19.068	-0.182	-0.182	0.000	0.000	0.000	0.000
102	A	103	PHE	0	0.005	-0.018	13.641	-0.783	-0.783	0.000	0.000	0.000	0.000
103	A	104	THR	0	0.021	0.017	15.366	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	105	ASP	-1	-0.835	-0.936	14.528	-18.074	-18.074	0.000	0.000	0.000	0.000
105	A	106	GLU	-1	-0.894	-0.933	10.895	-22.262	-22.262	0.000	0.000	0.000	0.000
106	A	107	LEU	0	0.060	0.044	10.181	-2.802	-2.802	0.000	0.000	0.000	0.000
107	A	108	LYS	1	0.835	0.918	10.175	16.200	16.200	0.000	0.000	0.000	0.000
108	A	109	ARG	1	0.908	0.949	8.160	25.699	25.699	0.000	0.000	0.000	0.000
109	A	110	LEU	0	0.045	0.032	5.435	-5.514	-5.514	0.000	0.000	0.000	0.000
110	A	111	ALA	0	0.024	0.027	5.594	-5.975	-5.975	0.000	0.000	0.000	0.000
111	A	112	LEU	0	-0.025	-0.017	5.920	-4.058	-4.058	0.000	0.000	0.000	0.000
116	A	117	VAL	0	0.022	0.019	8.507	-0.409	-0.409	0.000	0.000	0.000	0.000
117	A	118	CYS	0	-0.069	-0.007	10.812	1.450	1.450	0.000	0.000	0.000	0.000
118	A	119	PHE	0	0.047	0.021	14.571	0.142	0.142	0.000	0.000	0.000	0.000
119	A	120	GLY	0	0.083	0.037	17.092	0.279	0.279	0.000	0.000	0.000	0.000
120	A	121	SER	0	-0.048	-0.046	20.915	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	122	LEU	0	0.042	0.037	24.079	0.070	0.070	0.000	0.000	0.000	0.000
122	A	123	ALA	0	0.018	0.004	21.204	0.306	0.306	0.000	0.000	0.000	0.000
123	A	124	GLN	0	-0.060	-0.043	21.187	-0.043	-0.043	0.000	0.000	0.000	0.000
124	A	125	ARG	1	0.781	0.875	23.965	10.898	10.898	0.000	0.000	0.000	0.000
125	A	126	ASN	0	0.022	0.015	26.286	0.131	0.131	0.000	0.000	0.000	0.000
126	A	127	GLU	-1	-0.919	-0.972	25.482	-11.033	-11.033	0.000	0.000	0.000	0.000
127	A	128	VAL	0	-0.006	0.009	22.849	-0.526	-0.526	0.000	0.000	0.000	0.000
128	A	129	SER	0	0.023	-0.005	20.912	-0.727	-0.727	0.000	0.000	0.000	0.000
129	A	130	ARG	1	0.894	0.962	20.323	11.055	11.055	0.000	0.000	0.000	0.000
130	A	131	ALA	0	-0.017	0.000	20.545	-0.708	-0.708	0.000	0.000	0.000	0.000
131	A	132	THR	0	-0.061	-0.054	16.524	-0.954	-0.954	0.000	0.000	0.000	0.000
132	A	133	ILE	0	0.030	0.001	16.194	-1.413	-1.413	0.000	0.000	0.000	0.000
133	A	134	ASN	0	0.026	0.003	15.629	-1.703	-1.703	0.000	0.000	0.000	0.000
134	A	135	ARG	1	0.970	1.000	15.766	16.099	16.099	0.000	0.000	0.000	0.000
135	A	136	PHE	0	0.012	0.010	8.498	-1.499	-1.499	0.000	0.000	0.000	0.000
136	A	137	LEU	0	-0.012	-0.014	11.348	-2.477	-2.477	0.000	0.000	0.000	0.000
137	A	138	ASP	-1	-0.839	-0.885	12.576	-19.366	-19.366	0.000	0.000	0.000	0.000
138	A	139	THR	0	-0.100	-0.057	9.876	0.133	0.133	0.000	0.000	0.000	0.000
139	A	140	MET	0	-0.042	0.000	6.583	-1.199	-1.199	0.000	0.000	0.000	0.000
140	A	141	PRO	0	-0.037	-0.003	4.877	2.875	2.875	0.000	0.000	0.000	0.000
141	A	142	ASP	-1	-0.852	-0.948	6.832	-30.390	-30.390	0.000	0.000	0.000	0.000
142	A	143	ILE	0	-0.022	-0.008	8.519	1.706	1.706	0.000	0.000	0.000	0.000
143	A	144	ASP	-1	-0.943	-0.957	5.429	-41.062	-41.062	0.000	0.000	0.000	0.000
144	A	145	GLY	0	-0.060	-0.037	7.229	-1.313	-1.313	0.000	0.000	0.000	0.000
146	A	147	LEU	0	-0.021	-0.011	7.093	4.559	4.559	0.000	0.000	0.000	0.000
147	A	148	LYS	1	0.839	0.907	9.974	25.916	25.916	0.000	0.000	0.000	0.000
148	A	149	ILE	0	0.018	-0.002	12.448	1.838	1.838	0.000	0.000	0.000	0.000
149	A	150	PHE	0	0.011	0.005	15.342	0.313	0.313	0.000	0.000	0.000	0.000
150	A	151	ASP	-1	-0.742	-0.861	18.622	-14.315	-14.315	0.000	0.000	0.000	0.000
151	A	152	ILE	0	-0.018	-0.003	20.838	0.247	0.247	0.000	0.000	0.000	0.000
152	A	153	ASN	0	0.050	0.034	23.706	0.697	0.697	0.000	0.000	0.000	0.000
153	A	154	LEU	0	-0.017	0.005	25.693	0.080	0.080	0.000	0.000	0.000	0.000
154	A	155	ARG	1	0.855	0.915	27.557	11.553	11.553	0.000	0.000	0.000	0.000
155	A	156	GLN	0	0.008	-0.015	30.557	-0.085	-0.085	0.000	0.000	0.000	0.000
156	A	157	ASP	-1	-0.847	-0.927	33.501	-9.069	-9.069	0.000	0.000	0.000	0.000
157	A	158	PHE	0	-0.014	0.003	29.468	-0.124	-0.124	0.000	0.000	0.000	0.000
158	A	159	TYR	0	-0.067	-0.040	28.605	-0.667	-0.667	0.000	0.000	0.000	0.000
159	A	160	THR	0	0.080	0.035	28.787	0.269	0.269	0.000	0.000	0.000	0.000
160	A	161	LYS	1	0.902	0.932	28.957	9.194	9.194	0.000	0.000	0.000	0.000
161	A	162	GLU	-1	-0.946	-0.968	27.066	-11.454	-11.454	0.000	0.000	0.000	0.000
162	A	163	VAL	0	0.067	0.036	24.243	-0.457	-0.457	0.000	0.000	0.000	0.000
163	A	164	LEU	0	0.011	0.024	24.047	-0.656	-0.656	0.000	0.000	0.000	0.000
164	A	165	ARG	1	0.868	0.939	24.523	11.509	11.509	0.000	0.000	0.000	0.000
165	A	166	GLU	-1	-0.911	-0.958	22.253	-13.804	-13.804	0.000	0.000	0.000	0.000
166	A	167	SER	0	0.040	0.012	20.064	-0.926	-0.926	0.000	0.000	0.000	0.000
167	A	168	PHE	0	-0.027	-0.039	19.601	-0.622	-0.622	0.000	0.000	0.000	0.000
168	A	169	LYS	1	0.896	0.943	20.134	12.723	12.723	0.000	0.000	0.000	0.000
169	A	170	ARG	1	0.773	0.862	16.323	16.236	16.236	0.000	0.000	0.000	0.000
170	A	171	CYS	0	-0.094	-0.011	15.119	-1.181	-1.181	0.000	0.000	0.000	0.000
171	A	172	ASN	0	0.017	-0.005	10.957	0.789	0.789	0.000	0.000	0.000	0.000
172	A	173	ILE	0	0.002	0.002	14.457	0.339	0.339	0.000	0.000	0.000	0.000
173	A	174	LEU	0	0.011	0.023	17.029	-0.080	-0.080	0.000	0.000	0.000	0.000
174	A	175	LYS	1	0.776	0.889	20.411	14.445	14.445	0.000	0.000	0.000	0.000
175	A	176	ILE	0	-0.023	-0.007	22.318	0.048	0.048	0.000	0.000	0.000	0.000
176	A	177	ASN	0	0.050	0.036	26.018	0.324	0.324	0.000	0.000	0.000	0.000
177	A	178	ASP	-1	-0.776	-0.907	29.552	-9.669	-9.669	0.000	0.000	0.000	0.000
178	A	179	GLU	-1	-0.866	-0.930	32.731	-8.601	-8.601	0.000	0.000	0.000	0.000
179	A	180	GLU	-1	-0.818	-0.906	27.984	-11.679	-11.679	0.000	0.000	0.000	0.000
180	A	181	LEU	0	-0.011	-0.008	29.017	0.037	0.037	0.000	0.000	0.000	0.000
181	A	182	VAL	0	-0.006	-0.003	31.304	0.171	0.171	0.000	0.000	0.000	0.000
182	A	183	THR	0	0.003	0.010	32.983	0.282	0.282	0.000	0.000	0.000	0.000
183	A	184	ILE	0	0.010	-0.012	28.450	0.115	0.115	0.000	0.000	0.000	0.000
184	A	185	SER	0	-0.049	-0.032	31.748	0.193	0.193	0.000	0.000	0.000	0.000
185	A	186	ARG	1	0.950	0.970	34.202	8.417	8.417	0.000	0.000	0.000	0.000
186	A	187	MET	0	-0.011	0.021	30.775	0.098	0.098	0.000	0.000	0.000	0.000
187	A	188	PHE	0	-0.081	-0.054	28.928	0.055	0.055	0.000	0.000	0.000	0.000
188	A	189	GLY	0	0.001	0.013	33.629	-0.019	-0.019	0.000	0.000	0.000	0.000
189	A	190	TYR	0	-0.005	-0.002	30.126	0.117	0.117	0.000	0.000	0.000	0.000
190	A	191	PRO	0	0.044	0.008	36.849	-0.082	-0.082	0.000	0.000	0.000	0.000
191	A	192	GLY	0	-0.015	-0.006	38.549	0.009	0.009	0.000	0.000	0.000	0.000
192	A	193	ILE	0	-0.024	0.005	34.579	0.147	0.147	0.000	0.000	0.000	0.000
193	A	194	ASP	-1	-0.759	-0.886	36.276	-8.877	-8.877	0.000	0.000	0.000	0.000
194	A	195	LEU	0	-0.002	-0.001	33.188	-0.237	-0.237	0.000	0.000	0.000	0.000
195	A	196	GLN	0	0.047	0.015	31.875	-0.547	-0.547	0.000	0.000	0.000	0.000
196	A	197	ASP	-1	-0.860	-0.931	31.352	-9.453	-9.453	0.000	0.000	0.000	0.000
197	A	198	LYS	1	0.751	0.869	31.864	8.643	8.643	0.000	0.000	0.000	0.000
198	A	199	CYS	0	-0.029	0.001	27.736	-0.371	-0.371	0.000	0.000	0.000	0.000
199	A	200	TRP	0	0.011	0.001	26.735	-0.694	-0.694	0.000	0.000	0.000	0.000
200	A	201	ILE	0	-0.038	-0.019	27.878	-0.303	-0.303	0.000	0.000	0.000	0.000
201	A	202	LEU	0	-0.039	-0.021	25.396	-0.238	-0.238	0.000	0.000	0.000	0.000
202	A	203	LEU	0	0.010	0.004	21.976	-0.476	-0.476	0.000	0.000	0.000	0.000
203	A	204	ALA	0	0.009	0.010	22.929	-0.543	-0.543	0.000	0.000	0.000	0.000
204	A	205	LYS	1	0.862	0.938	24.478	10.585	10.585	0.000	0.000	0.000	0.000
205	A	206	TYR	0	0.003	-0.008	21.060	0.360	0.360	0.000	0.000	0.000	0.000
206	A	207	ASN	0	-0.031	0.001	18.069	-0.391	-0.391	0.000	0.000	0.000	0.000
207	A	208	LEU	0	-0.019	0.007	18.200	-0.931	-0.931	0.000	0.000	0.000	0.000
208	A	209	LYS	1	0.888	0.957	11.404	25.944	25.944	0.000	0.000	0.000	0.000
209	A	210	MET	0	-0.006	-0.014	17.046	0.233	0.233	0.000	0.000	0.000	0.000
210	A	211	LEU	0	-0.025	0.002	19.717	-0.422	-0.422	0.000	0.000	0.000	0.000
211	A	212	ILE	0	-0.018	-0.007	19.470	0.506	0.506	0.000	0.000	0.000	0.000
212	A	213	LEU	0	0.025	0.010	23.539	0.040	0.040	0.000	0.000	0.000	0.000
213	A	214	THR	0	-0.037	-0.031	26.503	0.184	0.184	0.000	0.000	0.000	0.000
214	A	215	CYS	0	0.009	-0.002	29.163	0.031	0.031	0.000	0.000	0.000	0.000
215	A	216	GLY	0	0.049	0.029	32.358	0.354	0.354	0.000	0.000	0.000	0.000
216	A	217	ILE	0	0.000	-0.003	33.886	-0.162	-0.162	0.000	0.000	0.000	0.000
217	A	218	ASN	0	-0.049	-0.022	35.959	0.316	0.316	0.000	0.000	0.000	0.000
218	A	219	GLY	0	0.065	0.034	32.777	-0.036	-0.036	0.000	0.000	0.000	0.000
219	A	220	SER	0	-0.029	-0.004	27.752	-0.308	-0.308	0.000	0.000	0.000	0.000
220	A	221	TYR	0	0.032	0.001	28.225	0.122	0.122	0.000	0.000	0.000	0.000
221	A	222	VAL	0	-0.028	-0.011	21.622	-0.457	-0.457	0.000	0.000	0.000	0.000
222	A	223	PHE	0	0.012	0.007	24.697	0.279	0.279	0.000	0.000	0.000	0.000
223	A	224	THR	0	0.016	-0.012	20.910	-0.835	-0.835	0.000	0.000	0.000	0.000
224	A	225	PRO	0	0.034	-0.004	21.894	0.673	0.673	0.000	0.000	0.000	0.000
225	A	226	GLY	0	0.002	0.017	24.801	0.036	0.036	0.000	0.000	0.000	0.000
226	A	227	VAL	0	-0.023	-0.010	25.722	0.427	0.427	0.000	0.000	0.000	0.000
227	A	228	VAL	0	0.002	0.008	26.435	-0.429	-0.429	0.000	0.000	0.000	0.000
228	A	229	SER	0	-0.039	-0.023	25.711	0.336	0.336	0.000	0.000	0.000	0.000
229	A	230	PHE	0	0.016	-0.006	27.664	-0.150	-0.150	0.000	0.000	0.000	0.000
230	A	231	GLN	0	-0.071	-0.045	27.890	-0.011	-0.011	0.000	0.000	0.000	0.000
231	A	232	GLU	-1	-0.824	-0.919	30.781	-9.047	-9.047	0.000	0.000	0.000	0.000
232	A	233	THR	0	-0.038	-0.017	32.368	-0.378	-0.378	0.000	0.000	0.000	0.000
233	A	234	PRO	0	-0.020	-0.012	32.048	0.398	0.398	0.000	0.000	0.000	0.000
234	A	235	LYS	1	0.872	0.944	34.992	8.672	8.672	0.000	0.000	0.000	0.000
235	A	236	VAL	0	0.024	0.013	34.078	0.097	0.097	0.000	0.000	0.000	0.000
236	A	237	PRO	0	-0.023	-0.014	37.433	0.110	0.110	0.000	0.000	0.000	0.000
237	A	238	VAL	0	-0.007	-0.010	34.827	-0.184	-0.184	0.000	0.000	0.000	0.000
238	A	239	ALA	0	-0.044	-0.002	34.514	0.274	0.274	0.000	0.000	0.000	0.000
239	A	240	ASP	-1	-0.804	-0.912	32.281	-9.553	-9.553	0.000	0.000	0.000	0.000
240	A	241	THR	0	0.002	-0.010	31.178	-0.169	-0.169	0.000	0.000	0.000	0.000
241	A	242	VAL	0	-0.013	-0.001	27.216	-0.466	-0.466	0.000	0.000	0.000	0.000
242	A	243	GLY	0	0.024	0.014	24.328	-0.050	-0.050	0.000	0.000	0.000	0.000
243	A	244	ALA	0	-0.012	0.005	24.056	-0.625	-0.625	0.000	0.000	0.000	0.000
244	A	245	GLY	0	0.019	0.009	24.994	-0.415	-0.415	0.000	0.000	0.000	0.000
245	A	246	ASP	-1	-0.808	-0.909	20.660	-14.164	-14.164	0.000	0.000	0.000	0.000
246	A	247	SER	0	-0.035	-0.040	20.246	-0.887	-0.887	0.000	0.000	0.000	0.000
247	A	248	PHE	0	0.001	0.009	21.094	-0.572	-0.572	0.000	0.000	0.000	0.000
248	A	249	THR	0	-0.017	-0.042	17.335	-0.273	-0.273	0.000	0.000	0.000	0.000
249	A	250	ALA	0	-0.006	0.003	16.354	-1.166	-1.166	0.000	0.000	0.000	0.000
250	A	251	ALA	0	0.051	0.029	16.576	-1.153	-1.153	0.000	0.000	0.000	0.000
251	A	252	PHE	0	0.029	0.020	17.271	-0.439	-0.439	0.000	0.000	0.000	0.000
252	A	253	CYS	0	-0.032	-0.009	12.202	-1.317	-1.317	0.000	0.000	0.000	0.000
253	A	254	ALA	0	-0.014	-0.001	13.279	-1.715	-1.715	0.000	0.000	0.000	0.000
254	A	255	SER	0	0.022	-0.016	14.127	-0.343	-0.343	0.000	0.000	0.000	0.000
255	A	256	ILE	0	-0.025	-0.009	12.941	-0.183	-0.183	0.000	0.000	0.000	0.000
256	A	257	LEU	0	-0.064	-0.031	8.094	-1.646	-1.646	0.000	0.000	0.000	0.000
257	A	258	ASN	0	-0.029	-0.020	10.516	-1.225	-1.225	0.000	0.000	0.000	0.000
258	A	259	GLY	0	-0.001	0.013	13.306	0.645	0.645	0.000	0.000	0.000	0.000
259	A	260	LYS	1	0.846	0.940	14.540	17.047	17.047	0.000	0.000	0.000	0.000
260	A	261	SER	0	-0.039	-0.048	17.682	-0.343	-0.343	0.000	0.000	0.000	0.000
261	A	262	VAL	0	0.053	0.009	19.612	0.032	0.032	0.000	0.000	0.000	0.000
262	A	263	PRO	0	0.020	-0.004	21.433	0.162	0.162	0.000	0.000	0.000	0.000
263	A	264	GLU	-1	-0.851	-0.884	21.720	-13.837	-13.837	0.000	0.000	0.000	0.000
264	A	265	ALA	0	0.052	0.019	19.057	0.149	0.149	0.000	0.000	0.000	0.000
265	A	266	HIS	0	-0.068	-0.015	20.886	-0.049	-0.049	0.000	0.000	0.000	0.000
266	A	267	LYS	1	0.862	0.944	23.816	11.906	11.906	0.000	0.000	0.000	0.000
267	A	268	LEU	0	0.036	0.027	20.219	0.377	0.377	0.000	0.000	0.000	0.000
268	A	269	ALA	0	0.006	0.005	21.642	0.087	0.087	0.000	0.000	0.000	0.000
269	A	270	VAL	0	-0.012	-0.009	23.347	0.301	0.301	0.000	0.000	0.000	0.000
270	A	271	GLU	-1	-0.798	-0.869	26.938	-11.327	-11.327	0.000	0.000	0.000	0.000
271	A	272	VAL	0	0.005	0.004	22.427	0.297	0.297	0.000	0.000	0.000	0.000
272	A	273	SER	0	0.004	0.013	25.782	0.311	0.311	0.000	0.000	0.000	0.000
273	A	274	ALA	0	0.015	0.002	26.997	0.360	0.360	0.000	0.000	0.000	0.000
274	A	275	TYR	0	0.016	0.004	27.112	0.480	0.480	0.000	0.000	0.000	0.000
275	A	276	VAL	0	0.018	0.014	24.885	0.289	0.289	0.000	0.000	0.000	0.000
276	A	277	CYS	0	-0.043	-0.015	28.350	0.257	0.257	0.000	0.000	0.000	0.000
277	A	278	THR	0	-0.069	-0.037	31.531	0.378	0.378	0.000	0.000	0.000	0.000
278	A	279	GLN	0	-0.068	-0.041	29.425	0.225	0.225	0.000	0.000	0.000	0.000
279	A	280	SER	0	0.019	0.007	31.860	-0.065	-0.065	0.000	0.000	0.000	0.000
280	A	281	GLY	0	0.027	0.017	29.125	0.012	0.012	0.000	0.000	0.000	0.000
281	A	282	ALA	0	0.030	0.020	25.077	-0.144	-0.144	0.000	0.000	0.000	0.000
282	A	283	MET	0	-0.031	-0.008	20.384	-0.481	-0.481	0.000	0.000	0.000	0.000
283	A	284	PRO	0	0.034	0.032	24.222	0.129	0.129	0.000	0.000	0.000	0.000
284	A	285	GLU	-1	-0.919	-0.941	24.098	-13.047	-13.047	0.000	0.000	0.000	0.000
285	A	286	LEU	0	-0.013	-0.008	21.238	0.486	0.486	0.000	0.000	0.000	0.000
286	A	287	PRO	0	0.028	0.004	24.845	-0.070	-0.070	0.000	0.000	0.000	0.000
287	A	288	VAL	0	0.048	0.022	25.335	-0.391	-0.391	0.000	0.000	0.000	0.000
288	A	289	ILE	0	0.029	0.016	25.517	-0.373	-0.373	0.000	0.000	0.000	0.000
289	A	290	LEU	0	-0.053	-0.029	24.832	-0.019	-0.019	0.000	0.000	0.000	0.000
290	A	291	LYS	1	0.857	0.941	21.205	13.458	13.458	0.000	0.000	0.000	0.000
291	A	292	ASP	-1	-0.853	-0.943	21.034	-13.328	-13.328	0.000	0.000	0.000	0.000
292	A	293	ARG	1	0.706	0.818	22.488	12.401	12.401	0.000	0.000	0.000	0.000
293	A	294	LEU	0	-0.072	-0.036	15.993	-0.291	-0.291	0.000	0.000	0.000	0.000
294	A	295	LEU	-1	-0.894	-0.912	17.708	-16.602	-16.602	0.000	0.000	0.000	0.000

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