FMO DATABASE

FMODB ID: KKQ73

Calculation Name: 1DCI-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: 1DCI

Chain ID: A

ChEMBL ID:

UniProt ID: Q62651

Base Structure: X-ray

Registration Date: 2025-09-02

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	275
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3630052.814317
FMO2-HF: Nuclear repulsion	3521162.483697
FMO2-HF: Total energy	-108890.33062
FMO2-MP2: Total energy	-109199.615778

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:53:ALA)

Summations of interaction energy for fragment #1(A:53:ALA)

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.
-45.809	-42.605	0.156	-1.859	-1.5	-0.014

Interaction energy analysis for fragmet #1(A:53:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.816 / 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	55	GLU	-1	-0.926	-0.962	2.846	-71.181	-67.977	0.156	-1.859	-1.500	-0.014
4	A	56	SER	0	-0.064	-0.063	5.646	3.928	3.928	0.000	0.000	0.000	0.000
5	A	57	ILE	0	-0.045	-0.021	6.160	4.826	4.826	0.000	0.000	0.000	0.000
6	A	58	GLN	0	-0.038	-0.013	5.345	-10.909	-10.909	0.000	0.000	0.000	0.000
7	A	59	VAL	0	-0.008	-0.010	5.261	4.511	4.511	0.000	0.000	0.000	0.000
8	A	60	THR	0	-0.018	-0.006	6.505	-1.600	-1.600	0.000	0.000	0.000	0.000
9	A	61	SER	0	0.045	0.010	9.329	0.801	0.801	0.000	0.000	0.000	0.000
10	A	62	ALA	0	-0.026	0.007	12.373	0.274	0.274	0.000	0.000	0.000	0.000
11	A	63	GLN	0	0.025	0.003	15.115	1.312	1.312	0.000	0.000	0.000	0.000
12	A	64	LYS	1	0.911	0.960	16.977	13.283	13.283	0.000	0.000	0.000	0.000
13	A	65	HIS	0	-0.025	-0.026	18.189	1.106	1.106	0.000	0.000	0.000	0.000
14	A	66	VAL	0	0.009	0.024	16.639	-0.021	-0.021	0.000	0.000	0.000	0.000
15	A	67	LEU	0	-0.012	-0.006	11.151	-0.929	-0.929	0.000	0.000	0.000	0.000
16	A	68	HIS	0	-0.001	0.015	11.886	1.837	1.837	0.000	0.000	0.000	0.000
17	A	69	VAL	0	-0.003	-0.005	9.619	-2.544	-2.544	0.000	0.000	0.000	0.000
18	A	70	GLN	0	0.011	0.005	9.738	0.324	0.324	0.000	0.000	0.000	0.000
19	A	71	LEU	0	0.023	0.000	9.815	-3.137	-3.137	0.000	0.000	0.000	0.000
20	A	72	ASN	0	-0.021	-0.021	7.199	4.551	4.551	0.000	0.000	0.000	0.000
21	A	73	ARG	1	0.915	0.962	9.600	21.009	21.009	0.000	0.000	0.000	0.000
22	A	74	PRO	0	0.022	0.029	12.044	2.166	2.166	0.000	0.000	0.000	0.000
23	A	75	GLU	-1	-0.892	-0.963	13.319	-21.568	-21.568	0.000	0.000	0.000	0.000
24	A	76	LYS	1	0.898	0.942	15.393	19.961	19.961	0.000	0.000	0.000	0.000
25	A	77	ARG	1	0.930	0.954	17.112	13.833	13.833	0.000	0.000	0.000	0.000
26	A	78	ASN	0	-0.022	-0.015	14.179	-0.603	-0.603	0.000	0.000	0.000	0.000
27	A	79	ALA	0	0.044	0.053	15.449	0.036	0.036	0.000	0.000	0.000	0.000
28	A	80	MET	0	-0.025	-0.002	15.021	-1.428	-1.428	0.000	0.000	0.000	0.000
29	A	81	ASN	0	0.086	0.062	11.480	0.481	0.481	0.000	0.000	0.000	0.000
30	A	82	ARG	1	0.793	0.861	14.547	16.607	16.607	0.000	0.000	0.000	0.000
31	A	83	ALA	0	-0.064	-0.026	9.580	0.016	0.016	0.000	0.000	0.000	0.000
32	A	84	PHE	0	0.073	0.030	11.016	-0.964	-0.964	0.000	0.000	0.000	0.000
33	A	85	TRP	0	0.015	-0.006	11.970	-0.243	-0.243	0.000	0.000	0.000	0.000
34	A	86	ARG	1	0.952	0.994	10.322	27.686	27.686	0.000	0.000	0.000	0.000
35	A	87	GLU	-1	-0.759	-0.879	7.138	-43.475	-43.475	0.000	0.000	0.000	0.000
36	A	88	LEU	0	0.020	0.011	8.967	-0.764	-0.764	0.000	0.000	0.000	0.000
37	A	89	VAL	0	0.011	0.014	11.501	1.097	1.097	0.000	0.000	0.000	0.000
38	A	90	GLU	-1	-0.900	-0.946	6.613	-36.301	-36.301	0.000	0.000	0.000	0.000
39	A	91	CYS	0	-0.006	0.005	8.135	0.551	0.551	0.000	0.000	0.000	0.000
40	A	92	PHE	0	0.069	0.023	9.068	0.934	0.934	0.000	0.000	0.000	0.000
41	A	93	GLN	0	-0.002	0.015	12.452	2.770	2.770	0.000	0.000	0.000	0.000
42	A	94	LYS	1	0.800	0.896	6.011	32.979	32.979	0.000	0.000	0.000	0.000
43	A	95	ILE	0	0.042	0.010	10.356	1.165	1.165	0.000	0.000	0.000	0.000
44	A	96	SER	0	0.007	-0.029	12.855	1.453	1.453	0.000	0.000	0.000	0.000
45	A	97	LYS	1	0.890	0.946	14.701	18.686	18.686	0.000	0.000	0.000	0.000
46	A	98	ASP	-1	-0.841	-0.899	12.926	-19.273	-19.273	0.000	0.000	0.000	0.000
47	A	99	SER	0	0.010	0.007	14.913	0.833	0.833	0.000	0.000	0.000	0.000
48	A	100	ASP	-1	-0.888	-0.951	16.420	-14.766	-14.766	0.000	0.000	0.000	0.000
49	A	101	CYS	0	-0.063	-0.007	14.790	0.503	0.503	0.000	0.000	0.000	0.000
50	A	102	ARG	1	0.835	0.911	16.928	13.010	13.010	0.000	0.000	0.000	0.000
51	A	103	ALA	0	0.021	0.012	18.775	0.490	0.490	0.000	0.000	0.000	0.000
52	A	104	VAL	0	-0.011	-0.010	13.883	-0.953	-0.953	0.000	0.000	0.000	0.000
53	A	105	VAL	0	0.008	0.017	15.617	0.850	0.850	0.000	0.000	0.000	0.000
54	A	106	VAL	0	0.010	0.000	14.494	-1.494	-1.494	0.000	0.000	0.000	0.000
55	A	107	SER	0	-0.020	-0.018	14.608	1.209	1.209	0.000	0.000	0.000	0.000
56	A	108	GLY	0	0.058	0.043	14.389	-1.387	-1.387	0.000	0.000	0.000	0.000
57	A	109	ALA	0	0.020	0.015	12.544	0.946	0.946	0.000	0.000	0.000	0.000
58	A	110	GLY	0	0.000	-0.007	14.680	0.766	0.766	0.000	0.000	0.000	0.000
59	A	111	LYS	1	0.964	0.960	17.463	14.193	14.193	0.000	0.000	0.000	0.000
60	A	112	MET	0	-0.011	0.036	19.531	0.913	0.913	0.000	0.000	0.000	0.000
61	A	113	PHE	0	-0.001	0.010	17.998	-1.089	-1.089	0.000	0.000	0.000	0.000
62	A	114	THR	0	-0.002	-0.016	17.503	-0.864	-0.864	0.000	0.000	0.000	0.000
63	A	115	SER	0	-0.025	-0.031	19.297	0.866	0.866	0.000	0.000	0.000	0.000
64	A	116	GLY	0	0.057	0.052	20.088	0.719	0.719	0.000	0.000	0.000	0.000
65	A	117	ILE	0	-0.001	-0.009	19.321	-0.991	-0.991	0.000	0.000	0.000	0.000
66	A	118	ASP	-1	-0.883	-0.937	17.531	-17.011	-17.011	0.000	0.000	0.000	0.000
67	A	119	LEU	0	0.063	0.011	19.647	0.128	0.128	0.000	0.000	0.000	0.000
68	A	120	MET	0	-0.006	0.009	21.286	0.698	0.698	0.000	0.000	0.000	0.000
69	A	121	ASP	-1	-0.772	-0.885	16.643	-18.715	-18.715	0.000	0.000	0.000	0.000
70	A	122	MET	0	0.006	0.006	20.353	0.254	0.254	0.000	0.000	0.000	0.000
71	A	123	ALA	0	0.018	0.008	23.003	0.458	0.458	0.000	0.000	0.000	0.000
72	A	124	SER	0	-0.003	-0.007	21.881	0.358	0.358	0.000	0.000	0.000	0.000
73	A	125	ASP	-1	-0.817	-0.872	20.237	-16.121	-16.121	0.000	0.000	0.000	0.000
74	A	126	ILE	0	0.015	-0.003	23.519	0.321	0.321	0.000	0.000	0.000	0.000
75	A	127	LEU	0	-0.030	-0.008	27.044	0.481	0.481	0.000	0.000	0.000	0.000
76	A	128	GLN	0	-0.072	-0.029	26.478	0.353	0.353	0.000	0.000	0.000	0.000
77	A	129	PRO	0	-0.012	0.017	27.520	-0.310	-0.310	0.000	0.000	0.000	0.000
78	A	130	PRO	0	0.007	0.001	26.834	0.351	0.351	0.000	0.000	0.000	0.000
79	A	131	GLY	0	0.000	-0.020	29.745	0.026	0.026	0.000	0.000	0.000	0.000
80	A	132	ASP	-1	-0.895	-0.953	33.261	-8.707	-8.707	0.000	0.000	0.000	0.000
81	A	133	ASP	-1	-0.801	-0.880	36.853	-8.195	-8.195	0.000	0.000	0.000	0.000
82	A	134	VAL	0	0.053	0.005	36.288	-0.269	-0.269	0.000	0.000	0.000	0.000
83	A	135	ALA	0	-0.016	0.005	36.059	-0.204	-0.204	0.000	0.000	0.000	0.000
84	A	136	ARG	1	0.860	0.911	34.254	8.203	8.203	0.000	0.000	0.000	0.000
85	A	137	ILE	0	0.027	0.026	31.737	-0.343	-0.343	0.000	0.000	0.000	0.000
86	A	138	ALA	0	-0.009	-0.008	31.084	-0.398	-0.398	0.000	0.000	0.000	0.000
87	A	139	TRP	0	-0.038	-0.017	30.268	-0.140	-0.140	0.000	0.000	0.000	0.000
88	A	140	TYR	0	-0.044	-0.035	24.032	-0.531	-0.531	0.000	0.000	0.000	0.000
89	A	141	LEU	0	0.028	0.010	26.716	-0.530	-0.530	0.000	0.000	0.000	0.000
90	A	142	ARG	1	0.956	0.985	27.178	10.388	10.388	0.000	0.000	0.000	0.000
91	A	143	ASP	-1	-0.840	-0.885	23.450	-14.056	-14.056	0.000	0.000	0.000	0.000
92	A	144	LEU	0	-0.023	-0.008	21.359	-0.637	-0.637	0.000	0.000	0.000	0.000
93	A	145	ILE	0	0.039	0.023	22.427	-0.614	-0.614	0.000	0.000	0.000	0.000
94	A	146	SER	0	-0.045	-0.036	23.629	-0.127	-0.127	0.000	0.000	0.000	0.000
95	A	147	ARG	1	0.780	0.872	18.804	14.735	14.735	0.000	0.000	0.000	0.000
96	A	148	TYR	0	-0.033	-0.041	17.846	-1.317	-1.317	0.000	0.000	0.000	0.000
97	A	149	GLN	0	0.004	0.001	20.064	-0.305	-0.305	0.000	0.000	0.000	0.000
98	A	150	LYS	1	0.875	0.952	16.790	16.790	16.790	0.000	0.000	0.000	0.000
99	A	151	THR	0	-0.011	-0.021	14.808	-0.042	-0.042	0.000	0.000	0.000	0.000
100	A	152	PHE	0	0.049	0.016	16.269	-0.941	-0.941	0.000	0.000	0.000	0.000
101	A	153	THR	0	-0.018	-0.005	18.939	0.532	0.532	0.000	0.000	0.000	0.000
102	A	154	VAL	0	-0.049	-0.030	14.604	0.435	0.435	0.000	0.000	0.000	0.000
103	A	155	ILE	0	-0.019	0.001	16.080	-0.318	-0.318	0.000	0.000	0.000	0.000
104	A	156	GLU	-1	-0.744	-0.846	18.216	-11.568	-11.568	0.000	0.000	0.000	0.000
105	A	157	LYS	1	0.870	0.916	20.476	12.567	12.567	0.000	0.000	0.000	0.000
106	A	158	CYS	0	-0.025	0.028	16.514	-0.050	-0.050	0.000	0.000	0.000	0.000
107	A	159	PRO	0	0.007	0.001	18.644	0.316	0.316	0.000	0.000	0.000	0.000
108	A	160	LYS	1	0.847	0.931	17.078	15.963	15.963	0.000	0.000	0.000	0.000
109	A	161	PRO	0	-0.019	-0.012	19.978	-0.272	-0.272	0.000	0.000	0.000	0.000
110	A	162	VAL	0	-0.028	-0.019	17.048	-0.702	-0.702	0.000	0.000	0.000	0.000
111	A	163	ILE	0	-0.009	-0.002	19.220	0.663	0.663	0.000	0.000	0.000	0.000
112	A	164	ALA	0	0.005	-0.001	19.123	-0.853	-0.853	0.000	0.000	0.000	0.000
113	A	165	ALA	0	0.014	-0.009	19.405	0.813	0.813	0.000	0.000	0.000	0.000
114	A	166	ILE	0	-0.002	-0.010	20.056	-0.733	-0.733	0.000	0.000	0.000	0.000
115	A	167	HIS	0	0.026	-0.006	18.501	0.590	0.590	0.000	0.000	0.000	0.000
116	A	168	GLY	0	0.049	0.033	22.727	-0.530	-0.530	0.000	0.000	0.000	0.000
117	A	169	GLY	0	-0.012	-0.008	24.561	0.198	0.198	0.000	0.000	0.000	0.000
118	A	170	CYS	0	-0.056	-0.020	22.584	-0.977	-0.977	0.000	0.000	0.000	0.000
119	A	171	ILE	0	-0.015	-0.008	22.913	0.637	0.637	0.000	0.000	0.000	0.000
120	A	172	GLY	0	0.018	0.020	23.033	-0.670	-0.670	0.000	0.000	0.000	0.000
121	A	173	GLY	0	0.087	0.042	21.456	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	174	GLY	0	-0.013	-0.026	20.208	-0.583	-0.583	0.000	0.000	0.000	0.000
123	A	175	VAL	0	0.013	-0.004	21.257	-0.087	-0.087	0.000	0.000	0.000	0.000
124	A	176	ASP	-1	-0.789	-0.853	22.259	-12.597	-12.597	0.000	0.000	0.000	0.000
125	A	177	LEU	0	-0.029	-0.002	15.698	-0.144	-0.144	0.000	0.000	0.000	0.000
126	A	178	ILE	0	0.027	-0.015	20.051	-0.021	-0.021	0.000	0.000	0.000	0.000
127	A	179	SER	0	-0.055	-0.034	21.947	0.408	0.408	0.000	0.000	0.000	0.000
128	A	180	ALA	0	0.005	-0.003	20.835	0.442	0.442	0.000	0.000	0.000	0.000
129	A	181	CYS	0	-0.080	-0.011	19.459	-0.678	-0.678	0.000	0.000	0.000	0.000
130	A	182	ASP	-1	-0.767	-0.860	21.536	-12.636	-12.636	0.000	0.000	0.000	0.000
131	A	183	ILE	0	-0.004	-0.010	23.333	0.545	0.545	0.000	0.000	0.000	0.000
132	A	184	ARG	1	0.841	0.926	23.175	11.121	11.121	0.000	0.000	0.000	0.000
133	A	185	TYR	0	-0.014	-0.009	24.139	0.706	0.706	0.000	0.000	0.000	0.000
134	A	186	CYS	0	-0.022	-0.015	24.433	-0.406	-0.406	0.000	0.000	0.000	0.000
135	A	187	THR	0	-0.002	-0.029	24.587	0.186	0.186	0.000	0.000	0.000	0.000
136	A	188	GLN	0	-0.001	-0.013	27.343	0.107	0.107	0.000	0.000	0.000	0.000
137	A	189	ASP	-1	-0.859	-0.909	27.100	-11.605	-11.605	0.000	0.000	0.000	0.000
138	A	190	ALA	0	-0.061	-0.013	26.496	-0.119	-0.119	0.000	0.000	0.000	0.000
139	A	191	PHE	0	-0.013	-0.019	27.149	0.414	0.414	0.000	0.000	0.000	0.000
140	A	192	PHE	0	0.016	-0.001	25.206	-0.631	-0.631	0.000	0.000	0.000	0.000
141	A	193	GLN	0	-0.035	-0.035	27.364	0.131	0.131	0.000	0.000	0.000	0.000
142	A	194	VAL	0	0.042	0.022	27.662	-0.534	-0.534	0.000	0.000	0.000	0.000
143	A	195	LYS	1	0.834	0.894	27.127	10.801	10.801	0.000	0.000	0.000	0.000
144	A	196	GLU	-1	-0.808	-0.921	25.805	-11.970	-11.970	0.000	0.000	0.000	0.000
145	A	197	VAL	0	0.046	0.031	29.555	0.082	0.082	0.000	0.000	0.000	0.000
146	A	198	ASP	-1	-0.813	-0.882	31.426	-9.492	-9.492	0.000	0.000	0.000	0.000
147	A	199	VAL	0	-0.125	-0.062	27.346	-0.100	-0.100	0.000	0.000	0.000	0.000
148	A	200	GLY	0	0.000	0.011	30.609	-0.025	-0.025	0.000	0.000	0.000	0.000
149	A	201	LEU	0	-0.049	-0.021	27.945	0.131	0.131	0.000	0.000	0.000	0.000
150	A	202	ALA	0	0.023	0.003	32.198	0.045	0.045	0.000	0.000	0.000	0.000
151	A	203	ALA	0	-0.005	-0.007	27.553	-0.195	-0.195	0.000	0.000	0.000	0.000
152	A	204	ASP	-1	-0.856	-0.935	26.388	-11.920	-11.920	0.000	0.000	0.000	0.000
153	A	205	VAL	0	-0.017	-0.018	22.061	-0.143	-0.143	0.000	0.000	0.000	0.000
154	A	206	GLY	0	0.020	-0.004	23.134	-0.541	-0.541	0.000	0.000	0.000	0.000
155	A	207	THR	0	-0.008	-0.027	25.419	0.401	0.401	0.000	0.000	0.000	0.000
156	A	208	LEU	0	0.009	-0.004	27.544	0.343	0.343	0.000	0.000	0.000	0.000
157	A	209	GLN	0	-0.032	-0.015	28.287	0.109	0.109	0.000	0.000	0.000	0.000
158	A	210	ARG	1	0.849	0.920	23.514	12.828	12.828	0.000	0.000	0.000	0.000
159	A	211	LEU	0	0.056	0.036	28.830	0.127	0.127	0.000	0.000	0.000	0.000
160	A	212	PRO	0	-0.057	-0.041	30.176	0.259	0.259	0.000	0.000	0.000	0.000
161	A	213	LYS	1	0.834	0.912	31.153	9.752	9.752	0.000	0.000	0.000	0.000
162	A	214	VAL	0	-0.023	0.002	27.558	-0.093	-0.093	0.000	0.000	0.000	0.000
163	A	215	ILE	0	0.001	0.022	31.017	0.035	0.035	0.000	0.000	0.000	0.000
164	A	216	GLY	0	0.031	0.021	33.985	0.089	0.089	0.000	0.000	0.000	0.000
165	A	217	ASN	0	0.029	0.015	37.492	0.275	0.275	0.000	0.000	0.000	0.000
166	A	218	ARG	1	1.005	0.987	36.857	8.174	8.174	0.000	0.000	0.000	0.000
167	A	219	SER	0	-0.011	0.003	39.220	-0.064	-0.064	0.000	0.000	0.000	0.000
168	A	220	LEU	0	0.058	0.030	35.939	-0.031	-0.031	0.000	0.000	0.000	0.000
169	A	221	VAL	0	-0.004	0.002	33.831	-0.179	-0.179	0.000	0.000	0.000	0.000
170	A	222	ASN	0	-0.025	-0.006	35.485	-0.346	-0.346	0.000	0.000	0.000	0.000
171	A	223	GLU	-1	-0.801	-0.866	37.917	-8.350	-8.350	0.000	0.000	0.000	0.000
172	A	224	LEU	0	0.012	0.008	32.785	-0.092	-0.092	0.000	0.000	0.000	0.000
173	A	225	THR	0	-0.062	-0.039	33.473	-0.343	-0.343	0.000	0.000	0.000	0.000
174	A	226	PHE	0	-0.042	-0.040	34.613	-0.058	-0.058	0.000	0.000	0.000	0.000
175	A	227	THR	0	-0.024	-0.028	37.320	0.045	0.045	0.000	0.000	0.000	0.000
176	A	228	ALA	0	0.024	0.041	32.507	-0.033	-0.033	0.000	0.000	0.000	0.000
177	A	229	ARG	1	0.721	0.810	32.966	8.284	8.284	0.000	0.000	0.000	0.000
178	A	230	LYS	1	0.843	0.931	29.838	10.241	10.241	0.000	0.000	0.000	0.000
179	A	231	MET	0	0.036	0.053	31.235	0.387	0.387	0.000	0.000	0.000	0.000
180	A	232	MET	0	0.019	-0.012	31.289	-0.514	-0.514	0.000	0.000	0.000	0.000
181	A	233	ALA	0	0.025	0.008	30.515	0.152	0.152	0.000	0.000	0.000	0.000
182	A	234	ASP	-1	-0.836	-0.908	31.701	-8.822	-8.822	0.000	0.000	0.000	0.000
183	A	235	GLU	-1	-0.761	-0.855	35.232	-8.557	-8.557	0.000	0.000	0.000	0.000
184	A	236	ALA	0	-0.008	-0.002	30.342	0.017	0.017	0.000	0.000	0.000	0.000
185	A	237	LEU	0	-0.034	-0.011	32.305	-0.154	-0.154	0.000	0.000	0.000	0.000
186	A	238	ASP	-1	-0.968	-0.971	33.797	-7.859	-7.859	0.000	0.000	0.000	0.000
187	A	239	SER	0	-0.056	-0.057	34.203	0.026	0.026	0.000	0.000	0.000	0.000
188	A	240	GLY	0	0.011	0.006	33.706	0.016	0.016	0.000	0.000	0.000	0.000
189	A	241	LEU	0	-0.055	-0.014	27.630	-0.270	-0.270	0.000	0.000	0.000	0.000
190	A	242	VAL	0	-0.043	-0.040	26.880	-0.533	-0.533	0.000	0.000	0.000	0.000
191	A	243	SER	0	0.014	-0.003	28.396	0.328	0.328	0.000	0.000	0.000	0.000
192	A	244	ARG	1	0.903	0.944	28.953	10.319	10.319	0.000	0.000	0.000	0.000
193	A	245	VAL	0	0.065	0.041	28.950	-0.412	-0.412	0.000	0.000	0.000	0.000
194	A	246	PHE	0	-0.040	-0.021	27.162	0.245	0.245	0.000	0.000	0.000	0.000
195	A	247	PRO	0	0.026	0.000	29.768	-0.122	-0.122	0.000	0.000	0.000	0.000
196	A	248	ASP	-1	-0.808	-0.901	26.871	-11.450	-11.450	0.000	0.000	0.000	0.000
197	A	249	LYS	1	0.904	0.930	17.614	16.670	16.670	0.000	0.000	0.000	0.000
198	A	250	ASP	-1	-0.884	-0.924	22.248	-14.147	-14.147	0.000	0.000	0.000	0.000
199	A	251	VAL	0	-0.060	-0.040	23.813	-0.029	-0.029	0.000	0.000	0.000	0.000
200	A	252	MET	0	-0.043	0.017	21.541	0.123	0.123	0.000	0.000	0.000	0.000
201	A	253	LEU	0	-0.014	-0.016	18.216	-0.195	-0.195	0.000	0.000	0.000	0.000
202	A	254	ASN	0	0.002	0.006	21.663	-0.475	-0.475	0.000	0.000	0.000	0.000
203	A	255	ALA	0	0.002	0.007	23.882	0.141	0.141	0.000	0.000	0.000	0.000
204	A	256	ALA	0	-0.010	-0.007	21.005	0.171	0.171	0.000	0.000	0.000	0.000
205	A	257	PHE	0	0.008	-0.017	15.948	-0.206	-0.206	0.000	0.000	0.000	0.000
206	A	258	ALA	0	0.006	0.012	21.270	0.100	0.100	0.000	0.000	0.000	0.000
207	A	259	LEU	0	-0.014	0.000	24.342	0.255	0.255	0.000	0.000	0.000	0.000
208	A	260	ALA	0	0.028	0.007	19.879	0.136	0.136	0.000	0.000	0.000	0.000
209	A	261	ALA	0	0.024	0.026	22.013	-0.071	-0.071	0.000	0.000	0.000	0.000
210	A	262	ASP	-1	-0.863	-0.934	23.499	-9.904	-9.904	0.000	0.000	0.000	0.000
211	A	263	ILE	0	0.010	0.011	23.734	0.290	0.290	0.000	0.000	0.000	0.000
212	A	264	SER	0	-0.009	-0.022	21.407	-0.065	-0.065	0.000	0.000	0.000	0.000
213	A	265	SER	0	-0.089	-0.050	23.685	0.186	0.186	0.000	0.000	0.000	0.000
214	A	266	LYS	1	0.841	0.924	27.001	10.462	10.462	0.000	0.000	0.000	0.000
215	A	267	SER	0	-0.022	-0.032	27.230	-0.306	-0.306	0.000	0.000	0.000	0.000
216	A	268	PRO	0	0.006	0.002	23.878	-0.025	-0.025	0.000	0.000	0.000	0.000
217	A	269	VAL	0	0.044	0.016	25.669	-0.159	-0.159	0.000	0.000	0.000	0.000
218	A	270	ALA	0	0.015	0.012	28.096	0.052	0.052	0.000	0.000	0.000	0.000
219	A	271	VAL	0	0.000	0.014	24.692	0.062	0.062	0.000	0.000	0.000	0.000
220	A	272	GLN	0	0.039	0.005	21.315	-0.246	-0.246	0.000	0.000	0.000	0.000
221	A	273	GLY	0	0.019	0.015	25.230	-0.024	-0.024	0.000	0.000	0.000	0.000
222	A	274	SER	0	-0.032	-0.021	28.549	0.325	0.325	0.000	0.000	0.000	0.000
223	A	275	LYS	1	0.764	0.892	20.747	14.127	14.127	0.000	0.000	0.000	0.000
224	A	276	ILE	0	-0.013	-0.006	24.631	0.063	0.063	0.000	0.000	0.000	0.000
225	A	277	ASN	0	0.017	-0.019	27.540	0.344	0.344	0.000	0.000	0.000	0.000
226	A	278	LEU	0	-0.006	0.017	29.640	0.291	0.291	0.000	0.000	0.000	0.000
227	A	279	ILE	0	-0.032	-0.018	24.833	0.122	0.122	0.000	0.000	0.000	0.000
228	A	280	TYR	0	-0.024	-0.009	29.241	0.149	0.149	0.000	0.000	0.000	0.000
229	A	281	SER	0	0.016	-0.015	31.868	0.283	0.283	0.000	0.000	0.000	0.000
230	A	282	ARG	1	0.746	0.868	26.940	10.952	10.952	0.000	0.000	0.000	0.000
231	A	283	ASP	-1	-0.877	-0.916	30.733	-9.869	-9.869	0.000	0.000	0.000	0.000
232	A	284	HIS	1	0.822	0.907	33.014	8.923	8.923	0.000	0.000	0.000	0.000
233	A	285	SER	0	0.012	-0.008	37.322	0.078	0.078	0.000	0.000	0.000	0.000
234	A	286	VAL	0	0.039	0.010	39.760	-0.151	-0.151	0.000	0.000	0.000	0.000
235	A	287	ASP	-1	-0.870	-0.933	41.124	-6.942	-6.942	0.000	0.000	0.000	0.000
236	A	288	GLU	-1	-0.832	-0.891	38.947	-7.836	-7.836	0.000	0.000	0.000	0.000
237	A	289	SER	0	-0.030	-0.038	36.852	-0.265	-0.265	0.000	0.000	0.000	0.000
238	A	290	LEU	0	-0.042	-0.016	37.584	-0.151	-0.151	0.000	0.000	0.000	0.000
239	A	291	ASP	-1	-0.911	-0.940	40.086	-7.567	-7.567	0.000	0.000	0.000	0.000
240	A	292	TYR	0	-0.004	0.002	30.057	-0.145	-0.145	0.000	0.000	0.000	0.000
241	A	293	MET	0	-0.001	0.004	33.679	-0.213	-0.213	0.000	0.000	0.000	0.000
242	A	294	ALA	0	-0.020	-0.011	36.463	-0.061	-0.061	0.000	0.000	0.000	0.000
243	A	295	THR	0	-0.008	-0.016	35.791	0.017	0.017	0.000	0.000	0.000	0.000
244	A	296	TRP	0	0.006	0.013	27.131	-0.269	-0.269	0.000	0.000	0.000	0.000
245	A	297	ASN	0	0.026	-0.018	34.247	-0.302	-0.302	0.000	0.000	0.000	0.000
246	A	298	MET	0	-0.034	0.008	36.135	0.136	0.136	0.000	0.000	0.000	0.000
247	A	299	SER	0	0.013	0.016	33.071	0.114	0.114	0.000	0.000	0.000	0.000
248	A	300	MET	0	-0.056	-0.031	28.831	-0.065	-0.065	0.000	0.000	0.000	0.000
249	A	301	LEU	0	0.006	0.001	33.337	-0.094	-0.094	0.000	0.000	0.000	0.000
250	A	302	GLN	0	-0.076	-0.031	35.765	0.168	0.168	0.000	0.000	0.000	0.000
251	A	303	THR	0	0.011	0.001	31.486	-0.174	-0.174	0.000	0.000	0.000	0.000
252	A	304	GLN	0	0.039	0.004	33.508	0.233	0.233	0.000	0.000	0.000	0.000
253	A	305	ASP	-1	-0.811	-0.890	29.697	-10.005	-10.005	0.000	0.000	0.000	0.000
254	A	306	ILE	0	0.044	0.035	33.235	0.031	0.031	0.000	0.000	0.000	0.000
255	A	307	ILE	0	0.033	0.017	36.560	0.131	0.131	0.000	0.000	0.000	0.000
256	A	308	LYS	1	0.868	0.930	30.773	9.742	9.742	0.000	0.000	0.000	0.000
257	A	309	SER	0	-0.018	-0.025	34.527	-0.033	-0.033	0.000	0.000	0.000	0.000
258	A	310	VAL	0	-0.009	-0.001	36.506	0.105	0.105	0.000	0.000	0.000	0.000
259	A	311	GLN	0	-0.028	-0.018	39.275	0.073	0.073	0.000	0.000	0.000	0.000
260	A	312	ALA	0	-0.004	-0.004	36.798	0.126	0.126	0.000	0.000	0.000	0.000
261	A	313	ALA	0	0.010	0.004	38.827	0.099	0.099	0.000	0.000	0.000	0.000
262	A	314	MET	0	-0.036	-0.020	40.755	0.141	0.141	0.000	0.000	0.000	0.000
263	A	315	GLU	-1	-0.821	-0.892	41.379	-7.359	-7.359	0.000	0.000	0.000	0.000
264	A	316	LYS	1	0.903	0.959	41.781	7.293	7.293	0.000	0.000	0.000	0.000
265	A	317	LYS	1	0.831	0.918	37.402	7.678	7.678	0.000	0.000	0.000	0.000
266	A	318	ASP	-1	-0.783	-0.897	33.799	-9.180	-9.180	0.000	0.000	0.000	0.000
267	A	319	SER	0	-0.003	-0.016	31.130	-0.016	-0.016	0.000	0.000	0.000	0.000
268	A	320	LYS	1	0.852	0.930	29.040	9.289	9.289	0.000	0.000	0.000	0.000
269	A	321	SER	0	-0.069	-0.028	30.423	-0.099	-0.099	0.000	0.000	0.000	0.000
270	A	322	ILE	0	0.002	0.013	31.400	0.115	0.115	0.000	0.000	0.000	0.000
271	A	323	THR	0	0.008	0.013	27.672	-0.425	-0.425	0.000	0.000	0.000	0.000
272	A	324	PHE	0	-0.027	-0.001	27.334	0.234	0.234	0.000	0.000	0.000	0.000
273	A	325	SER	0	-0.015	-0.013	26.537	-0.260	-0.260	0.000	0.000	0.000	0.000
274	A	326	LYS	1	0.951	0.976	20.941	13.128	13.128	0.000	0.000	0.000	0.000
275	A	327	LEU	-1	-0.872	-0.937	20.627	-13.562	-13.562	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:53:ALA)