FMO DATABASE

FMODB ID: Y1Q62

Calculation Name: 2PQ7-A-Xray547

Preferred Name:

Target Type:

Ligand Name: phosphate ion | (4s)-2-methyl-2,4-pentanediol | fe (iii) ion | chloride ion

Ligand 3-letter code: PO4 | MPD | FE | CL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2PQ7

Chain ID: A

ChEMBL ID:

UniProt ID: Q1EM40

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	179
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1894720.627662
FMO2-HF: Nuclear repulsion	1823849.561398
FMO2-HF: Total energy	-70871.066263
FMO2-MP2: Total energy	-71077.815132

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.
-170.792	-160.927	21.813	-11.854	-19.826	-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 : 0.793 / q_NPA : 0.907

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	LEU	0	0.087	0.014	2.827	-3.048	-0.370	0.290	-1.411	-1.558	-0.010
5	A	5	GLU	-1	-0.804	-0.899	2.232	-86.301	-82.014	6.810	-5.165	-5.932	-0.062
6	A	6	LEU	0	-0.041	-0.028	2.298	4.249	6.049	3.644	-1.266	-4.178	-0.008
7	A	7	MET	0	-0.035	-0.037	4.381	4.473	4.576	0.008	0.040	-0.152	0.000
9	A	9	ARG	1	0.901	0.949	2.610	30.295	28.199	8.152	-2.091	-3.965	0.018
10	A	10	ILE	0	-0.033	-0.006	4.539	1.076	1.163	-0.001	-0.006	-0.080	0.000
42	A	42	GLU	-1	-0.876	-0.952	3.473	-73.601	-72.808	0.002	-0.531	-0.264	-0.004
45	A	45	SER	0	-0.010	0.000	2.609	-1.050	0.296	0.811	-0.794	-1.363	-0.009
46	A	46	GLU	-1	-0.844	-0.888	4.385	-47.654	-47.398	0.000	-0.019	-0.237	0.000
49	A	49	SER	0	-0.031	-0.020	3.181	1.312	2.035	0.109	-0.330	-0.501	-0.003
55	A	55	LEU	0	0.028	0.008	2.223	-0.188	-0.395	1.989	-0.275	-1.507	-0.003
59	A	59	ILE	0	0.005	0.002	4.395	-0.047	0.048	-0.001	-0.006	-0.089	0.000
4	A	4	THR	0	-0.013	0.006	5.513	3.434	3.434	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.934	-0.957	6.585	-27.485	-27.485	0.000	0.000	0.000	0.000
11	A	11	PRO	0	0.037	0.023	8.460	-0.115	-0.115	0.000	0.000	0.000	0.000
12	A	12	HIS	0	0.039	0.008	12.330	-0.833	-0.833	0.000	0.000	0.000	0.000
13	A	13	LEU	0	0.031	0.028	7.347	0.353	0.353	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.971	0.972	11.563	17.465	17.465	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.928	-0.961	12.885	-14.352	-14.352	0.000	0.000	0.000	0.000
16	A	16	ILE	0	0.022	0.011	12.957	0.395	0.395	0.000	0.000	0.000	0.000
17	A	17	LEU	0	0.001	-0.014	9.206	0.217	0.217	0.000	0.000	0.000	0.000
18	A	18	ASN	0	-0.086	-0.024	13.864	-0.009	-0.009	0.000	0.000	0.000	0.000
19	A	19	ILE	0	0.084	0.037	17.216	0.434	0.434	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.009	-0.006	15.137	0.548	0.548	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.869	0.915	15.230	18.391	18.391	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.929	-0.962	18.828	-13.336	-13.336	0.000	0.000	0.000	0.000
23	A	23	ALA	0	-0.023	-0.012	21.117	0.562	0.562	0.000	0.000	0.000	0.000
24	A	24	PHE	0	0.003	-0.020	18.510	0.143	0.143	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.924	0.973	22.046	11.803	11.803	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.933	-0.965	24.302	-10.431	-10.431	0.000	0.000	0.000	0.000
27	A	27	TYR	0	-0.040	-0.015	23.117	0.215	0.215	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.925	-0.966	23.435	-13.717	-13.717	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.793	-0.885	24.515	-12.080	-12.080	0.000	0.000	0.000	0.000
30	A	30	PRO	0	0.033	0.012	22.156	-0.698	-0.698	0.000	0.000	0.000	0.000
31	A	31	ALA	0	-0.067	-0.032	21.582	-0.643	-0.643	0.000	0.000	0.000	0.000
32	A	32	HIS	0	-0.150	-0.099	21.057	-0.562	-0.562	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.738	-0.819	18.373	-17.390	-17.390	0.000	0.000	0.000	0.000
34	A	34	ILE	0	0.028	0.002	15.684	-0.917	-0.917	0.000	0.000	0.000	0.000
35	A	35	SER	0	-0.069	-0.056	14.363	-1.903	-1.903	0.000	0.000	0.000	0.000
36	A	36	HIS	1	0.835	0.911	13.583	16.306	16.306	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.036	-0.013	13.743	-1.306	-1.306	0.000	0.000	0.000	0.000
38	A	38	PHE	0	-0.009	-0.011	10.319	-1.660	-1.660	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.840	0.889	9.198	17.786	17.786	0.000	0.000	0.000	0.000
40	A	40	VAL	0	-0.038	-0.001	9.716	-1.802	-1.802	0.000	0.000	0.000	0.000
41	A	41	MET	0	-0.013	0.001	6.659	-2.069	-2.069	0.000	0.000	0.000	0.000
43	A	43	ASN	0	-0.065	-0.033	6.036	-3.978	-3.978	0.000	0.000	0.000	0.000
44	A	44	ALA	0	0.027	0.000	8.385	0.707	0.707	0.000	0.000	0.000	0.000
47	A	47	ILE	0	0.012	-0.014	6.309	3.825	3.825	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.017	-0.006	5.992	2.022	2.022	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.797	0.889	5.576	32.893	32.893	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.800	-0.905	8.856	-18.107	-18.107	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.894	0.964	9.489	24.974	24.974	0.000	0.000	0.000	0.000
53	A	53	CYS	0	-0.027	-0.006	9.276	1.987	1.987	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.803	-0.915	8.244	-21.168	-21.168	0.000	0.000	0.000	0.000
56	A	56	GLN	0	-0.025	-0.010	6.196	-0.033	-0.033	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.857	0.931	8.298	16.618	16.618	0.000	0.000	0.000	0.000
58	A	58	ALA	0	-0.016	-0.010	7.915	0.338	0.338	0.000	0.000	0.000	0.000
60	A	60	ILE	0	0.028	0.019	8.299	0.691	0.691	0.000	0.000	0.000	0.000
61	A	61	ALA	0	0.002	-0.004	11.655	1.124	1.124	0.000	0.000	0.000	0.000
62	A	62	ALA	0	-0.017	-0.012	10.038	0.958	0.958	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.020	-0.002	10.514	0.652	0.652	0.000	0.000	0.000	0.000
64	A	64	LEU	0	0.030	0.006	13.151	1.108	1.108	0.000	0.000	0.000	0.000
65	A	65	HIS	1	0.761	0.866	15.137	20.072	20.072	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.730	-0.865	17.623	-15.397	-15.397	0.000	0.000	0.000	0.000
67	A	67	ILE	0	-0.024	0.000	18.476	0.434	0.434	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.910	0.967	20.415	12.125	12.125	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.904	0.949	22.102	13.312	13.312	0.000	0.000	0.000	0.000
70	A	70	PRO	0	0.047	0.028	23.246	0.505	0.505	0.000	0.000	0.000	0.000
71	A	71	HIS	0	0.000	0.006	26.435	0.269	0.269	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.785	-0.858	27.607	-11.086	-11.086	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.023	-0.012	28.364	0.417	0.417	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.008	0.006	30.209	0.346	0.346	0.000	0.000	0.000	0.000
75	A	75	THR	0	-0.068	-0.054	31.683	0.367	0.367	0.000	0.000	0.000	0.000
76	A	76	GLY	0	0.003	0.011	32.889	0.274	0.274	0.000	0.000	0.000	0.000
77	A	77	VAL	0	-0.082	-0.041	30.161	0.038	0.038	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.757	-0.904	27.860	-11.597	-11.597	0.000	0.000	0.000	0.000
79	A	79	HIS	0	-0.052	-0.049	22.145	-0.672	-0.672	0.000	0.000	0.000	0.000
80	A	80	ALA	0	-0.038	-0.046	22.022	-0.572	-0.572	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.832	-0.858	23.907	-10.731	-10.731	0.000	0.000	0.000	0.000
82	A	82	SER	0	0.055	0.024	25.996	-0.223	-0.223	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.030	0.008	22.179	-0.142	-0.142	0.000	0.000	0.000	0.000
84	A	84	ALA	0	-0.057	-0.029	21.548	-0.475	-0.475	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.968	-0.975	22.730	-10.348	-10.348	0.000	0.000	0.000	0.000
86	A	86	TYR	0	0.000	-0.005	20.444	0.188	0.188	0.000	0.000	0.000	0.000
87	A	87	ALA	0	-0.016	-0.009	18.787	-0.196	-0.196	0.000	0.000	0.000	0.000
88	A	88	SER	0	-0.025	-0.040	20.458	-0.011	-0.011	0.000	0.000	0.000	0.000
89	A	89	GLY	0	-0.009	0.009	22.909	0.285	0.285	0.000	0.000	0.000	0.000
90	A	90	LEU	0	0.000	0.001	18.675	0.083	0.083	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.001	0.005	15.945	-0.096	-0.096	0.000	0.000	0.000	0.000
92	A	92	PRO	0	0.022	0.002	19.348	-0.163	-0.163	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.075	-0.038	22.084	0.164	0.164	0.000	0.000	0.000	0.000
94	A	94	MET	0	-0.014	0.003	17.459	-0.316	-0.316	0.000	0.000	0.000	0.000
95	A	95	GLY	0	0.001	0.006	18.513	-0.419	-0.419	0.000	0.000	0.000	0.000
96	A	96	PHE	0	-0.042	-0.016	12.861	-0.208	-0.208	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.824	-0.910	18.033	-12.744	-12.744	0.000	0.000	0.000	0.000
98	A	98	ILE	0	0.057	0.005	19.784	-0.334	-0.334	0.000	0.000	0.000	0.000
99	A	99	SER	0	-0.015	-0.002	19.760	0.140	0.140	0.000	0.000	0.000	0.000
100	A	100	PHE	0	-0.016	-0.019	11.704	-0.301	-0.301	0.000	0.000	0.000	0.000
101	A	101	VAL	0	0.024	0.016	16.877	-0.543	-0.543	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.030	0.032	19.016	-0.072	-0.072	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.845	-0.905	15.620	-16.007	-16.007	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.019	0.010	13.888	-0.284	-0.284	0.000	0.000	0.000	0.000
105	A	105	SER	0	0.026	0.004	16.575	-0.103	-0.103	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.884	0.933	20.136	12.524	12.524	0.000	0.000	0.000	0.000
107	A	107	ALA	0	-0.050	-0.020	16.344	0.151	0.151	0.000	0.000	0.000	0.000
108	A	108	ILE	0	0.003	0.004	16.923	-0.061	-0.061	0.000	0.000	0.000	0.000
109	A	109	ARG	1	0.900	0.938	19.405	11.345	11.345	0.000	0.000	0.000	0.000
110	A	110	SER	0	-0.061	-0.007	21.570	0.747	0.747	0.000	0.000	0.000	0.000
111	A	111	HIS	1	0.794	0.892	18.970	14.706	14.706	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.941	0.955	20.514	14.119	14.119	0.000	0.000	0.000	0.000
113	A	113	TYR	0	-0.089	-0.037	22.593	0.272	0.272	0.000	0.000	0.000	0.000
114	A	114	SER	0	-0.022	-0.001	25.002	0.434	0.434	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.051	0.032	27.164	0.375	0.375	0.000	0.000	0.000	0.000
116	A	116	GLY	0	-0.010	-0.005	26.686	0.280	0.280	0.000	0.000	0.000	0.000
117	A	117	LEU	0	0.008	0.009	25.807	-0.383	-0.383	0.000	0.000	0.000	0.000
118	A	118	THR	0	0.010	-0.003	25.166	-0.213	-0.213	0.000	0.000	0.000	0.000
119	A	119	PRO	0	-0.001	0.005	19.723	0.140	0.140	0.000	0.000	0.000	0.000
120	A	120	THR	0	0.036	0.023	21.816	-0.015	-0.015	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.041	-0.015	17.552	0.083	0.083	0.000	0.000	0.000	0.000
122	A	122	LEU	0	0.051	0.020	14.132	-0.122	-0.122	0.000	0.000	0.000	0.000
123	A	123	THR	0	0.019	-0.015	12.570	-0.999	-0.999	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.025	0.003	14.022	-0.617	-0.617	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.832	0.938	16.690	13.550	13.550	0.000	0.000	0.000	0.000
126	A	126	ILE	0	0.029	0.010	10.000	-0.187	-0.187	0.000	0.000	0.000	0.000
127	A	127	LEU	0	-0.008	0.014	13.049	-0.988	-0.988	0.000	0.000	0.000	0.000
128	A	128	GLN	0	-0.009	-0.007	14.138	-0.163	-0.163	0.000	0.000	0.000	0.000
129	A	129	ASP	-1	-0.735	-0.852	14.689	-17.422	-17.422	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.005	-0.003	11.478	-0.075	-0.075	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.776	-0.913	13.235	-17.952	-17.952	0.000	0.000	0.000	0.000
132	A	132	ARG	1	0.837	0.908	15.947	15.513	15.513	0.000	0.000	0.000	0.000
133	A	133	LEU	0	0.007	0.006	12.437	0.430	0.430	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.779	-0.839	14.300	-20.756	-20.756	0.000	0.000	0.000	0.000
135	A	135	ALA	0	-0.015	0.008	15.569	0.689	0.689	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.025	-0.002	17.162	0.817	0.817	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.074	0.030	16.609	-1.282	-1.282	0.000	0.000	0.000	0.000
138	A	138	ALA	0	0.018	0.005	16.140	0.498	0.498	0.000	0.000	0.000	0.000
139	A	139	VAL	0	0.009	0.001	13.758	0.571	0.571	0.000	0.000	0.000	0.000
140	A	140	ALA	0	-0.007	0.012	17.045	0.631	0.631	0.000	0.000	0.000	0.000
141	A	141	ILE	0	0.017	0.007	19.517	0.679	0.679	0.000	0.000	0.000	0.000
142	A	142	ALA	0	0.002	-0.004	19.620	0.602	0.602	0.000	0.000	0.000	0.000
143	A	143	ARG	1	0.868	0.936	17.118	17.255	17.255	0.000	0.000	0.000	0.000
144	A	144	VAL	0	-0.028	-0.008	22.418	0.498	0.498	0.000	0.000	0.000	0.000
145	A	145	PHE	0	-0.021	-0.014	25.086	0.473	0.473	0.000	0.000	0.000	0.000
146	A	146	SER	0	-0.088	-0.047	23.990	0.202	0.202	0.000	0.000	0.000	0.000
147	A	147	TYR	-1	-0.980	-0.965	26.427	-10.400	-10.400	0.000	0.000	0.000	0.000
148	A	186	PRO	1	0.832	0.894	21.125	13.951	13.951	0.000	0.000	0.000	0.000
149	A	187	GLU	-1	-0.741	-0.875	21.409	-13.195	-13.195	0.000	0.000	0.000	0.000
150	A	188	THR	0	-0.030	0.005	23.670	-0.257	-0.257	0.000	0.000	0.000	0.000
151	A	189	PHE	0	-0.021	0.005	17.238	-0.145	-0.145	0.000	0.000	0.000	0.000
152	A	190	TRP	0	-0.026	-0.033	17.984	0.804	0.804	0.000	0.000	0.000	0.000
153	A	191	THR	0	-0.053	-0.049	13.804	0.001	0.001	0.000	0.000	0.000	0.000
154	A	192	GLU	-1	-0.790	-0.896	16.103	-16.123	-16.123	0.000	0.000	0.000	0.000
155	A	193	THR	0	-0.098	-0.055	10.288	-0.394	-0.394	0.000	0.000	0.000	0.000
156	A	194	ALA	0	0.041	0.017	13.726	-0.496	-0.496	0.000	0.000	0.000	0.000
157	A	195	ARG	1	0.846	0.932	15.137	15.212	15.212	0.000	0.000	0.000	0.000
158	A	196	LYS	1	0.842	0.908	15.448	18.865	18.865	0.000	0.000	0.000	0.000
159	A	197	MET	0	-0.012	0.003	9.316	-0.092	-0.092	0.000	0.000	0.000	0.000
160	A	198	ALA	0	0.001	-0.006	14.569	0.243	0.243	0.000	0.000	0.000	0.000
161	A	199	GLU	-1	-0.885	-0.941	17.653	-13.400	-13.400	0.000	0.000	0.000	0.000
162	A	200	ASP	-1	-0.931	-0.953	14.771	-20.201	-20.201	0.000	0.000	0.000	0.000
163	A	201	ARG	1	0.872	0.918	10.606	25.516	25.516	0.000	0.000	0.000	0.000
164	A	202	TYR	0	-0.040	-0.011	17.734	0.658	0.658	0.000	0.000	0.000	0.000
165	A	203	SER	0	0.020	-0.021	21.364	0.798	0.798	0.000	0.000	0.000	0.000
166	A	204	PHE	0	-0.002	0.009	19.028	0.363	0.363	0.000	0.000	0.000	0.000
167	A	205	VAL	0	-0.013	-0.016	20.725	0.375	0.375	0.000	0.000	0.000	0.000
168	A	206	VAL	0	-0.030	-0.008	23.041	0.600	0.600	0.000	0.000	0.000	0.000
169	A	207	GLU	-1	-0.827	-0.892	23.976	-12.591	-12.591	0.000	0.000	0.000	0.000
170	A	208	PHE	0	0.011	-0.001	23.278	0.351	0.351	0.000	0.000	0.000	0.000
171	A	209	VAL	0	-0.005	-0.005	25.547	0.427	0.427	0.000	0.000	0.000	0.000
172	A	210	GLN	0	-0.038	-0.024	28.605	0.329	0.329	0.000	0.000	0.000	0.000
173	A	211	ARG	1	0.824	0.900	25.967	12.247	12.247	0.000	0.000	0.000	0.000
174	A	212	PHE	0	0.030	0.016	29.149	0.319	0.319	0.000	0.000	0.000	0.000
175	A	213	LEU	0	-0.040	-0.028	30.895	0.324	0.324	0.000	0.000	0.000	0.000
176	A	214	ALA	0	-0.036	-0.020	33.205	0.291	0.291	0.000	0.000	0.000	0.000
177	A	215	GLU	-1	-0.988	-1.000	29.973	-10.585	-10.585	0.000	0.000	0.000	0.000
178	A	216	TRP	0	-0.117	-0.037	34.486	0.070	0.070	0.000	0.000	0.000	0.000
179	A	217	GLY	-1	-0.951	-0.968	36.564	-7.856	-7.856	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

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