FMO DATABASE

FMODB ID: 5Y84Z

Calculation Name: 5DBN-H-Xray547

Preferred Name:

Target Type:

Ligand Name: phosphate ion | di(hydroxyethyl)ether | chloride ion

Ligand 3-letter code: PO4 | PEG | CL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5DBN

Chain ID: H

ChEMBL ID:

UniProt ID: P76459

Base Structure: X-ray

Registration Date: 2025-10-04

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	214
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2295706.318927
FMO2-HF: Nuclear repulsion	2213386.97498
FMO2-HF: Total energy	-82319.343947
FMO2-MP2: Total energy	-82549.853551

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:1:MET)

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

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.
-0.978	1.177	11.244	-6.915	-6.482	-0.081

Interaction energy analysis for fragmet #1(A:1:MET)

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 : 0.895

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	3	ALA	0	0.026	0.010	3.602	-8.398	-6.873	-0.001	-0.780	-0.744	-0.001
5	A	5	GLN	0	0.063	0.036	1.802	-39.140	-39.489	11.239	-5.842	-5.048	-0.079
6	A	6	ARG	1	0.858	0.945	3.334	51.149	51.958	0.008	-0.282	-0.535	-0.001
7	A	7	ILE	0	0.010	0.022	4.824	4.659	4.754	-0.001	-0.009	-0.084	0.000
34	A	34	TYR	0	-0.064	-0.041	4.649	-5.448	-5.373	-0.001	-0.002	-0.071	0.000
4	A	4	LYS	1	0.992	0.992	6.341	29.143	29.143	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.018	0.005	7.571	2.673	2.673	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.961	0.977	5.653	42.563	42.563	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.779	0.854	7.903	24.074	24.074	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.000	-0.008	10.162	2.551	2.551	0.000	0.000	0.000	0.000
12	A	12	ALA	0	0.007	0.001	10.988	1.869	1.869	0.000	0.000	0.000	0.000
13	A	13	GLN	0	-0.030	-0.018	10.973	0.575	0.575	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.775	-0.839	13.937	-15.650	-15.650	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.052	-0.020	16.105	1.133	1.133	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.942	0.961	18.493	13.039	13.039	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.837	-0.924	21.258	-13.449	-13.449	0.000	0.000	0.000	0.000
18	A	18	GLY	0	-0.004	0.006	22.882	0.516	0.516	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.882	-0.922	21.864	-13.637	-13.637	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.018	-0.017	23.510	-0.395	-0.395	0.000	0.000	0.000	0.000
21	A	21	VAL	0	-0.017	-0.017	18.814	-0.135	-0.135	0.000	0.000	0.000	0.000
22	A	22	ASN	0	-0.039	-0.028	22.013	-0.137	-0.137	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.019	-0.014	15.517	-0.683	-0.683	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.064	0.035	18.771	0.364	0.364	0.000	0.000	0.000	0.000
25	A	25	ILE	0	0.023	-0.007	17.204	-1.215	-1.215	0.000	0.000	0.000	0.000
26	A	26	GLY	0	-0.023	-0.009	15.439	0.093	0.093	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.046	-0.027	9.815	-1.021	-1.021	0.000	0.000	0.000	0.000
28	A	28	PRO	0	0.028	0.014	11.940	-1.647	-1.647	0.000	0.000	0.000	0.000
29	A	29	THR	0	0.046	0.026	13.832	-0.056	-0.056	0.000	0.000	0.000	0.000
30	A	30	MET	0	-0.066	-0.029	6.656	-0.291	-0.291	0.000	0.000	0.000	0.000
31	A	31	VAL	0	-0.012	-0.008	10.160	-2.076	-2.076	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.035	0.018	11.933	-0.264	-0.264	0.000	0.000	0.000	0.000
33	A	33	ASN	0	-0.046	-0.018	9.421	2.342	2.342	0.000	0.000	0.000	0.000
35	A	35	LEU	0	0.022	0.022	10.115	-0.129	-0.129	0.000	0.000	0.000	0.000
36	A	36	PRO	0	-0.020	-0.006	13.482	-0.293	-0.293	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.841	-0.915	14.690	-15.285	-15.285	0.000	0.000	0.000	0.000
38	A	38	GLY	0	-0.063	-0.037	17.383	0.244	0.244	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.054	-0.026	17.522	0.744	0.744	0.000	0.000	0.000	0.000
40	A	40	HIS	1	0.843	0.914	19.211	13.943	13.943	0.000	0.000	0.000	0.000
41	A	41	ILE	0	0.046	0.041	17.575	0.415	0.415	0.000	0.000	0.000	0.000
42	A	42	THR	0	-0.021	-0.011	21.575	0.104	0.104	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.020	-0.002	18.165	-0.047	-0.047	0.000	0.000	0.000	0.000
44	A	44	GLN	0	0.016	-0.002	22.426	0.264	0.264	0.000	0.000	0.000	0.000
45	A	45	SER	0	-0.005	-0.013	23.611	-0.820	-0.820	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.825	-0.923	24.518	-12.346	-12.346	0.000	0.000	0.000	0.000
47	A	47	ASN	0	-0.062	-0.016	27.583	0.159	0.159	0.000	0.000	0.000	0.000
48	A	48	GLY	0	-0.007	0.010	29.578	0.362	0.362	0.000	0.000	0.000	0.000
49	A	49	PHE	0	0.022	-0.004	25.533	0.146	0.146	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.008	0.004	26.755	-0.423	-0.423	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.042	0.016	25.342	0.341	0.341	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.013	-0.004	20.896	0.053	0.053	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.017	0.002	20.537	-0.504	-0.504	0.000	0.000	0.000	0.000
54	A	54	PRO	0	0.004	-0.010	17.738	0.195	0.195	0.000	0.000	0.000	0.000
55	A	55	VAL	0	0.004	0.020	20.314	0.577	0.577	0.000	0.000	0.000	0.000
56	A	56	THR	0	-0.007	0.007	22.873	-0.221	-0.221	0.000	0.000	0.000	0.000
57	A	57	THR	0	-0.037	-0.037	25.314	0.311	0.311	0.000	0.000	0.000	0.000
58	A	58	ALA	0	-0.003	0.010	27.162	0.001	0.001	0.000	0.000	0.000	0.000
59	A	59	HIS	0	0.006	0.001	28.497	0.174	0.174	0.000	0.000	0.000	0.000
60	A	60	PRO	0	-0.015	-0.016	30.583	-0.272	-0.272	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.878	-0.931	32.236	-8.927	-8.927	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.066	-0.016	27.511	-0.043	-0.043	0.000	0.000	0.000	0.000
63	A	63	VAL	0	0.028	0.011	26.547	-0.406	-0.406	0.000	0.000	0.000	0.000
64	A	64	ASN	0	0.060	0.025	20.978	0.479	0.479	0.000	0.000	0.000	0.000
65	A	65	ALA	0	0.037	0.018	23.772	0.336	0.336	0.000	0.000	0.000	0.000
66	A	66	GLY	0	-0.052	-0.023	23.104	0.170	0.170	0.000	0.000	0.000	0.000
67	A	67	GLY	0	-0.021	-0.010	24.124	0.064	0.064	0.000	0.000	0.000	0.000
68	A	68	GLN	0	-0.051	-0.019	21.951	0.168	0.168	0.000	0.000	0.000	0.000
69	A	69	PRO	0	0.013	0.015	24.431	-0.013	-0.013	0.000	0.000	0.000	0.000
70	A	70	CYS	0	-0.050	-0.032	22.824	-0.622	-0.622	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.027	0.010	23.356	0.480	0.480	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.024	-0.014	24.722	-0.201	-0.201	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.004	0.003	21.668	0.007	0.007	0.000	0.000	0.000	0.000
74	A	74	PRO	0	-0.002	-0.025	26.074	0.389	0.389	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.005	0.006	28.809	-0.174	-0.174	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.038	0.002	28.159	0.023	0.023	0.000	0.000	0.000	0.000
77	A	77	ALA	0	-0.021	-0.005	29.865	0.410	0.410	0.000	0.000	0.000	0.000
78	A	78	MET	0	0.011	0.012	30.183	-0.277	-0.277	0.000	0.000	0.000	0.000
79	A	79	PHE	0	-0.042	-0.022	29.998	0.255	0.255	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.793	-0.882	34.563	-8.447	-8.447	0.000	0.000	0.000	0.000
81	A	81	SER	0	0.061	0.000	34.158	-0.124	-0.124	0.000	0.000	0.000	0.000
82	A	82	ALA	0	-0.026	-0.005	34.991	-0.158	-0.158	0.000	0.000	0.000	0.000
83	A	83	MET	0	0.000	-0.002	35.326	-0.021	-0.021	0.000	0.000	0.000	0.000
84	A	84	SER	0	-0.048	-0.043	30.682	-0.255	-0.255	0.000	0.000	0.000	0.000
85	A	85	PHE	0	0.017	-0.008	29.748	-0.275	-0.275	0.000	0.000	0.000	0.000
86	A	86	ALA	0	-0.038	-0.003	33.353	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.012	-0.008	31.109	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	88	ILE	0	-0.027	-0.010	27.965	-0.141	-0.141	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.893	0.927	30.367	8.874	8.874	0.000	0.000	0.000	0.000
90	A	90	GLY	0	-0.027	-0.004	32.995	0.151	0.151	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.017	0.022	30.939	0.150	0.150	0.000	0.000	0.000	0.000
92	A	92	HIS	0	-0.061	-0.035	31.003	-0.090	-0.090	0.000	0.000	0.000	0.000
93	A	93	ILE	0	-0.004	0.008	24.880	-0.211	-0.211	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.815	-0.908	24.580	-11.539	-11.539	0.000	0.000	0.000	0.000
95	A	95	ALA	0	-0.021	-0.019	20.408	-0.222	-0.222	0.000	0.000	0.000	0.000
96	A	96	CYS	0	-0.057	-0.015	21.522	-0.110	-0.110	0.000	0.000	0.000	0.000
97	A	97	VAL	0	0.001	0.008	14.926	-0.521	-0.521	0.000	0.000	0.000	0.000
98	A	98	LEU	0	0.023	0.006	18.347	0.066	0.066	0.000	0.000	0.000	0.000
99	A	99	GLY	0	0.033	0.023	16.790	-0.884	-0.884	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.029	-0.005	17.700	1.015	1.015	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.074	-0.029	18.891	-0.796	-0.796	0.000	0.000	0.000	0.000
102	A	102	GLN	0	0.038	0.000	21.681	0.311	0.311	0.000	0.000	0.000	0.000
103	A	103	VAL	0	0.053	0.026	20.780	0.046	0.046	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.757	-0.856	23.398	-11.180	-11.180	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.705	-0.851	25.875	-10.761	-10.761	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.928	-0.956	27.348	-9.640	-9.640	0.000	0.000	0.000	0.000
107	A	107	ALA	0	0.034	0.033	25.938	0.271	0.271	0.000	0.000	0.000	0.000
108	A	108	ASN	0	-0.068	-0.046	26.987	0.295	0.295	0.000	0.000	0.000	0.000
109	A	109	LEU	0	0.027	0.015	22.194	-0.558	-0.558	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.013	0.014	24.785	0.541	0.541	0.000	0.000	0.000	0.000
111	A	111	ASN	0	-0.014	-0.017	21.445	-0.016	-0.016	0.000	0.000	0.000	0.000
112	A	112	TRP	0	0.021	0.013	23.607	-0.233	-0.233	0.000	0.000	0.000	0.000
113	A	113	VAL	0	0.029	0.008	26.354	0.260	0.260	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.004	-0.001	24.584	-0.317	-0.317	0.000	0.000	0.000	0.000
115	A	115	PRO	0	0.014	0.009	27.788	0.284	0.284	0.000	0.000	0.000	0.000
116	A	116	GLY	0	0.026	0.005	30.274	-0.209	-0.209	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.902	0.956	24.176	12.826	12.826	0.000	0.000	0.000	0.000
118	A	118	MET	0	0.021	0.013	29.840	0.319	0.319	0.000	0.000	0.000	0.000
119	A	119	VAL	0	-0.003	-0.005	29.608	-0.387	-0.387	0.000	0.000	0.000	0.000
120	A	120	PRO	0	-0.034	0.000	26.626	0.269	0.269	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.034	0.020	29.639	0.214	0.214	0.000	0.000	0.000	0.000
122	A	122	MET	0	0.006	-0.019	28.462	-0.375	-0.375	0.000	0.000	0.000	0.000
123	A	123	GLY	0	0.013	0.010	27.950	-0.383	-0.383	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.072	0.020	27.849	0.314	0.314	0.000	0.000	0.000	0.000
125	A	125	ALA	0	-0.007	0.000	25.376	-0.049	-0.049	0.000	0.000	0.000	0.000
126	A	126	MET	0	-0.015	-0.006	26.613	-0.019	-0.019	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.817	-0.891	29.691	-9.677	-9.677	0.000	0.000	0.000	0.000
128	A	128	LEU	0	0.014	0.008	23.983	0.004	0.004	0.000	0.000	0.000	0.000
129	A	129	VAL	0	-0.024	-0.002	24.273	-0.277	-0.277	0.000	0.000	0.000	0.000
130	A	130	THR	0	-0.054	-0.036	26.792	0.210	0.210	0.000	0.000	0.000	0.000
131	A	131	GLY	0	-0.004	0.005	29.698	0.287	0.287	0.000	0.000	0.000	0.000
132	A	132	SER	0	-0.060	-0.034	25.237	0.081	0.081	0.000	0.000	0.000	0.000
133	A	133	ARG	1	0.848	0.928	26.824	10.268	10.268	0.000	0.000	0.000	0.000
134	A	134	LYS	1	0.822	0.912	20.239	15.006	15.006	0.000	0.000	0.000	0.000
135	A	135	VAL	0	0.032	0.015	22.571	-0.405	-0.405	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.016	-0.018	15.970	-0.195	-0.195	0.000	0.000	0.000	0.000
137	A	137	ILE	0	-0.024	-0.009	17.608	-0.090	-0.090	0.000	0.000	0.000	0.000
138	A	138	ALA	0	0.048	0.019	12.782	-0.869	-0.869	0.000	0.000	0.000	0.000
139	A	139	MET	0	-0.102	-0.044	13.733	0.493	0.493	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.801	-0.898	11.234	-25.786	-25.786	0.000	0.000	0.000	0.000
141	A	141	HIS	0	0.059	0.017	13.038	0.560	0.560	0.000	0.000	0.000	0.000
142	A	142	CYS	0	-0.030	-0.008	15.319	1.223	1.223	0.000	0.000	0.000	0.000
143	A	143	ALA	0	-0.015	-0.002	16.721	-0.976	-0.976	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.796	0.861	12.550	22.925	22.925	0.000	0.000	0.000	0.000
145	A	145	ASP	-1	-0.822	-0.882	18.016	-14.101	-14.101	0.000	0.000	0.000	0.000
146	A	146	GLY	0	-0.010	0.002	18.872	0.391	0.391	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.064	-0.043	19.909	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.057	0.015	20.916	-0.893	-0.893	0.000	0.000	0.000	0.000
149	A	149	LYS	1	0.810	0.912	16.284	19.051	19.051	0.000	0.000	0.000	0.000
150	A	150	ILE	0	0.009	0.016	17.629	0.280	0.280	0.000	0.000	0.000	0.000
151	A	151	LEU	0	0.010	-0.001	22.110	0.252	0.252	0.000	0.000	0.000	0.000
152	A	152	ARG	1	0.931	0.957	25.891	10.420	10.420	0.000	0.000	0.000	0.000
153	A	153	ARG	1	0.883	0.935	29.307	10.143	10.143	0.000	0.000	0.000	0.000
154	A	154	CYS	0	-0.093	-0.019	26.857	-0.223	-0.223	0.000	0.000	0.000	0.000
155	A	155	THR	0	0.027	0.005	28.637	0.315	0.315	0.000	0.000	0.000	0.000
156	A	156	MET	0	-0.039	-0.008	24.950	0.184	0.184	0.000	0.000	0.000	0.000
157	A	157	PRO	0	-0.004	-0.012	29.488	0.053	0.053	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.021	-0.006	29.049	-0.307	-0.307	0.000	0.000	0.000	0.000
159	A	159	THR	0	-0.019	-0.029	25.761	0.292	0.292	0.000	0.000	0.000	0.000
160	A	160	ALA	0	0.050	0.018	28.247	0.287	0.287	0.000	0.000	0.000	0.000
161	A	161	GLN	0	-0.001	-0.009	29.214	-0.207	-0.207	0.000	0.000	0.000	0.000
162	A	162	HIS	1	0.800	0.885	29.769	9.883	9.883	0.000	0.000	0.000	0.000
163	A	163	ALA	0	0.062	0.047	27.657	0.142	0.142	0.000	0.000	0.000	0.000
164	A	164	VAL	0	-0.056	-0.013	21.724	-0.318	-0.318	0.000	0.000	0.000	0.000
165	A	165	HIS	0	0.101	0.058	23.091	-0.215	-0.215	0.000	0.000	0.000	0.000
166	A	166	MET	0	-0.061	-0.024	15.685	0.137	0.137	0.000	0.000	0.000	0.000
167	A	167	LEU	0	0.006	0.008	16.648	0.004	0.004	0.000	0.000	0.000	0.000
168	A	168	VAL	0	-0.012	0.006	11.146	-0.202	-0.202	0.000	0.000	0.000	0.000
169	A	169	THR	0	0.015	-0.008	12.159	-0.467	-0.467	0.000	0.000	0.000	0.000
170	A	170	GLU	-1	-0.872	-0.947	7.897	-28.268	-28.268	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.031	-0.025	9.181	-2.118	-2.118	0.000	0.000	0.000	0.000
172	A	172	ALA	0	0.041	0.023	12.055	0.917	0.917	0.000	0.000	0.000	0.000
173	A	173	VAL	0	-0.026	0.004	13.441	-0.980	-0.980	0.000	0.000	0.000	0.000
174	A	174	PHE	0	0.027	-0.003	15.644	0.906	0.906	0.000	0.000	0.000	0.000
175	A	175	ARG	1	0.829	0.889	18.073	15.668	15.668	0.000	0.000	0.000	0.000
176	A	176	PHE	0	-0.028	-0.015	21.930	0.230	0.230	0.000	0.000	0.000	0.000
177	A	177	ILE	0	-0.006	-0.004	25.051	-0.043	-0.043	0.000	0.000	0.000	0.000
178	A	178	ASP	-1	-0.879	-0.935	28.303	-9.694	-9.694	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.021	-0.007	30.869	0.254	0.254	0.000	0.000	0.000	0.000
180	A	180	LYS	1	0.852	0.937	29.657	9.982	9.982	0.000	0.000	0.000	0.000
181	A	181	MET	0	-0.020	0.015	21.702	-0.164	-0.164	0.000	0.000	0.000	0.000
182	A	182	TRP	0	0.026	0.011	24.209	0.134	0.134	0.000	0.000	0.000	0.000
183	A	183	LEU	0	-0.046	-0.018	17.858	-0.540	-0.540	0.000	0.000	0.000	0.000
184	A	184	THR	0	-0.005	-0.025	18.626	0.658	0.658	0.000	0.000	0.000	0.000
185	A	185	GLU	-1	-0.766	-0.857	14.813	-19.658	-19.658	0.000	0.000	0.000	0.000
186	A	186	ILE	0	-0.023	-0.009	14.653	0.060	0.060	0.000	0.000	0.000	0.000
187	A	187	ALA	0	-0.017	0.003	9.330	-0.478	-0.478	0.000	0.000	0.000	0.000
188	A	188	ASP	-1	-0.872	-0.948	9.371	-25.410	-25.410	0.000	0.000	0.000	0.000
189	A	189	GLY	0	-0.052	-0.029	9.730	-2.417	-2.417	0.000	0.000	0.000	0.000
190	A	190	CYS	0	-0.075	-0.013	11.788	0.935	0.935	0.000	0.000	0.000	0.000
191	A	191	ASP	-1	-0.736	-0.861	14.087	-14.959	-14.959	0.000	0.000	0.000	0.000
192	A	192	LEU	0	0.052	0.020	17.872	-0.256	-0.256	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.016	-0.012	20.679	0.292	0.292	0.000	0.000	0.000	0.000
194	A	194	THR	0	-0.069	-0.056	16.074	0.126	0.126	0.000	0.000	0.000	0.000
195	A	195	VAL	0	-0.002	-0.002	16.386	-0.206	-0.206	0.000	0.000	0.000	0.000
196	A	196	ARG	1	0.801	0.911	18.835	12.781	12.781	0.000	0.000	0.000	0.000
197	A	197	ALA	0	-0.007	0.001	21.246	0.324	0.324	0.000	0.000	0.000	0.000
198	A	198	LYS	1	0.913	0.969	15.908	18.277	18.277	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.044	-0.037	20.277	-0.599	-0.599	0.000	0.000	0.000	0.000
200	A	200	GLU	-1	-0.902	-0.946	22.423	-11.536	-11.536	0.000	0.000	0.000	0.000
201	A	201	ALA	0	-0.055	-0.019	24.382	0.600	0.600	0.000	0.000	0.000	0.000
202	A	202	ARG	1	0.833	0.880	26.133	9.600	9.600	0.000	0.000	0.000	0.000
203	A	203	PHE	0	0.010	0.010	22.223	0.067	0.067	0.000	0.000	0.000	0.000
204	A	204	GLU	-1	-0.857	-0.925	26.147	-10.002	-10.002	0.000	0.000	0.000	0.000
205	A	205	VAL	0	-0.008	-0.023	22.927	-0.572	-0.572	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.041	0.024	23.015	0.512	0.512	0.000	0.000	0.000	0.000
207	A	207	ALA	0	0.006	-0.007	24.861	-0.206	-0.206	0.000	0.000	0.000	0.000
208	A	208	ASP	-1	-0.839	-0.884	25.030	-12.531	-12.531	0.000	0.000	0.000	0.000
209	A	209	LEU	0	0.007	0.016	18.922	-0.548	-0.548	0.000	0.000	0.000	0.000
210	A	210	ASN	0	-0.044	-0.026	17.742	-0.195	-0.195	0.000	0.000	0.000	0.000
211	A	211	THR	0	-0.035	-0.020	19.695	0.304	0.304	0.000	0.000	0.000	0.000
212	A	212	GLN	0	-0.045	-0.027	19.962	-0.994	-0.994	0.000	0.000	0.000	0.000
213	A	213	ARG	1	0.821	0.880	21.695	13.554	13.554	0.000	0.000	0.000	0.000
214	A	214	GLY	-1	-0.893	-0.931	22.826	-13.644	-13.644	0.000	0.000	0.000	0.000

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