FMO DATABASE

FMODB ID: ZL5JN

Calculation Name: 5WB5-A-Xray547

Preferred Name:

Target Type:

Ligand Name: di(hydroxyethyl)ether

Ligand 3-letter code: PEG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5WB5

Chain ID: A

ChEMBL ID:

UniProt ID: E9ADE1

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	177
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1962347.244716
FMO2-HF: Nuclear repulsion	1890413.331549
FMO2-HF: Total energy	-71933.913167
FMO2-MP2: Total energy	-72141.310795

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:13:ALA)

Summations of interaction energy for fragment #1(A:13: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.
9.366	11.15	0.041	-0.607	-1.218	-0.001

Interaction energy analysis for fragmet #1(A:13:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.859 / q_NPA : 0.915

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	15	LEU	0	-0.001	0.013	3.068	5.784	7.568	0.041	-0.607	-1.218	-0.001
4	A	16	HIS	0	-0.002	-0.021	5.586	2.500	2.500	0.000	0.000	0.000	0.000
5	A	17	LYS	1	0.882	0.930	6.706	36.648	36.648	0.000	0.000	0.000	0.000
6	A	18	LEU	0	0.007	0.027	10.645	0.834	0.834	0.000	0.000	0.000	0.000
7	A	19	GLN	0	-0.017	0.013	14.318	-0.377	-0.377	0.000	0.000	0.000	0.000
8	A	20	ARG	1	0.725	0.830	17.237	14.026	14.026	0.000	0.000	0.000	0.000
9	A	21	ALA	0	0.000	0.004	15.363	-0.742	-0.742	0.000	0.000	0.000	0.000
10	A	22	TRP	0	0.015	0.005	16.658	1.411	1.411	0.000	0.000	0.000	0.000
11	A	23	THR	0	-0.008	-0.010	17.987	-0.732	-0.732	0.000	0.000	0.000	0.000
12	A	24	LEU	0	-0.019	-0.012	20.153	0.626	0.626	0.000	0.000	0.000	0.000
13	A	25	TRP	0	0.006	-0.016	21.911	0.032	0.032	0.000	0.000	0.000	0.000
14	A	26	TYR	0	-0.040	-0.027	25.292	0.082	0.082	0.000	0.000	0.000	0.000
15	A	27	ASP	-1	-0.817	-0.883	27.948	-9.188	-9.188	0.000	0.000	0.000	0.000
16	A	28	SER	0	0.040	0.003	31.736	0.109	0.109	0.000	0.000	0.000	0.000
17	A	29	PRO	0	-0.029	-0.029	34.819	0.038	0.038	0.000	0.000	0.000	0.000
18	A	30	SER	0	-0.031	-0.010	35.149	0.164	0.164	0.000	0.000	0.000	0.000
19	A	31	THR	0	-0.033	-0.027	31.258	-0.018	-0.018	0.000	0.000	0.000	0.000
20	A	32	TYR	0	-0.036	-0.013	34.594	0.023	0.023	0.000	0.000	0.000	0.000
21	A	33	ASN	0	0.057	0.037	36.432	0.345	0.345	0.000	0.000	0.000	0.000
22	A	34	THR	0	-0.030	-0.031	38.543	0.050	0.050	0.000	0.000	0.000	0.000
23	A	35	GLU	-1	-0.954	-0.955	41.244	-7.162	-7.162	0.000	0.000	0.000	0.000
24	A	36	ASN	0	-0.006	-0.026	37.014	0.104	0.104	0.000	0.000	0.000	0.000
25	A	37	TRP	0	0.037	0.025	36.263	-0.254	-0.254	0.000	0.000	0.000	0.000
26	A	38	GLU	-1	-0.802	-0.872	32.706	-9.470	-9.470	0.000	0.000	0.000	0.000
27	A	39	MET	0	-0.065	-0.039	33.247	-0.239	-0.239	0.000	0.000	0.000	0.000
28	A	40	SER	0	-0.005	-0.007	33.819	0.051	0.051	0.000	0.000	0.000	0.000
29	A	41	LEU	0	-0.064	-0.006	29.636	-0.158	-0.158	0.000	0.000	0.000	0.000
30	A	42	VAL	0	0.014	0.004	26.257	-0.100	-0.100	0.000	0.000	0.000	0.000
31	A	43	PRO	0	-0.013	0.002	23.174	-0.183	-0.183	0.000	0.000	0.000	0.000
32	A	44	ILE	0	-0.045	-0.027	20.238	0.003	0.003	0.000	0.000	0.000	0.000
33	A	45	MET	0	-0.002	-0.006	13.314	-0.293	-0.293	0.000	0.000	0.000	0.000
34	A	46	THR	0	-0.010	0.012	15.866	0.813	0.813	0.000	0.000	0.000	0.000
35	A	47	VAL	0	-0.056	-0.007	13.342	-1.195	-1.195	0.000	0.000	0.000	0.000
36	A	48	HIS	1	0.871	0.904	10.771	22.307	22.307	0.000	0.000	0.000	0.000
37	A	49	SER	0	-0.043	-0.051	7.927	-1.554	-1.554	0.000	0.000	0.000	0.000
38	A	50	VAL	0	0.079	0.048	10.554	1.246	1.246	0.000	0.000	0.000	0.000
39	A	51	GLU	-1	-0.764	-0.860	6.788	-33.086	-33.086	0.000	0.000	0.000	0.000
40	A	52	GLU	-1	-0.835	-0.906	8.852	-24.475	-24.475	0.000	0.000	0.000	0.000
41	A	53	PHE	0	0.043	0.022	11.029	1.523	1.523	0.000	0.000	0.000	0.000
42	A	54	PHE	0	0.048	0.008	13.187	1.222	1.222	0.000	0.000	0.000	0.000
43	A	55	VAL	0	-0.082	-0.036	10.707	0.885	0.885	0.000	0.000	0.000	0.000
44	A	56	MET	0	0.011	0.004	13.820	1.071	1.071	0.000	0.000	0.000	0.000
45	A	57	LEU	0	0.004	-0.007	16.591	0.894	0.894	0.000	0.000	0.000	0.000
46	A	58	ARG	1	0.859	0.953	12.525	19.517	19.517	0.000	0.000	0.000	0.000
47	A	59	TYR	0	-0.011	-0.014	15.393	0.156	0.156	0.000	0.000	0.000	0.000
48	A	60	MET	0	-0.018	0.018	20.214	0.418	0.418	0.000	0.000	0.000	0.000
49	A	61	LYS	1	0.925	0.967	22.610	11.222	11.222	0.000	0.000	0.000	0.000
50	A	62	PRO	0	0.053	0.039	26.147	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	63	LEU	0	0.025	-0.001	27.767	0.266	0.266	0.000	0.000	0.000	0.000
52	A	64	HIS	0	-0.060	-0.018	30.632	0.502	0.502	0.000	0.000	0.000	0.000
53	A	65	ALA	0	0.018	0.001	30.854	0.253	0.253	0.000	0.000	0.000	0.000
54	A	66	LEU	0	-0.045	0.006	29.427	0.112	0.112	0.000	0.000	0.000	0.000
55	A	67	ARG	1	0.981	0.987	32.202	8.420	8.420	0.000	0.000	0.000	0.000
56	A	68	THR	0	0.034	0.000	35.114	-0.136	-0.136	0.000	0.000	0.000	0.000
57	A	69	SER	0	-0.067	-0.028	37.093	0.219	0.219	0.000	0.000	0.000	0.000
58	A	70	SER	0	0.001	-0.016	31.967	-0.077	-0.077	0.000	0.000	0.000	0.000
59	A	71	GLN	0	-0.027	0.009	31.562	0.016	0.016	0.000	0.000	0.000	0.000
60	A	72	TYR	0	-0.017	-0.008	25.967	-0.263	-0.263	0.000	0.000	0.000	0.000
61	A	73	HIS	0	-0.009	-0.023	26.850	0.055	0.055	0.000	0.000	0.000	0.000
62	A	74	PHE	0	0.004	-0.016	18.414	-0.429	-0.429	0.000	0.000	0.000	0.000
63	A	75	PHE	0	0.081	0.031	23.467	0.292	0.292	0.000	0.000	0.000	0.000
64	A	76	GLN	0	0.064	0.048	21.282	-0.360	-0.360	0.000	0.000	0.000	0.000
65	A	77	GLU	-1	-0.870	-0.957	16.888	-17.068	-17.068	0.000	0.000	0.000	0.000
66	A	78	GLY	0	-0.038	-0.025	20.789	0.055	0.055	0.000	0.000	0.000	0.000
67	A	79	VAL	0	-0.064	-0.016	23.800	0.497	0.497	0.000	0.000	0.000	0.000
68	A	80	LYS	1	0.867	0.911	25.986	9.648	9.648	0.000	0.000	0.000	0.000
69	A	81	PRO	0	-0.002	0.011	27.988	0.138	0.138	0.000	0.000	0.000	0.000
70	A	82	MET	0	-0.046	-0.021	30.252	0.360	0.360	0.000	0.000	0.000	0.000
71	A	83	TRP	0	0.003	0.007	33.580	-0.174	-0.174	0.000	0.000	0.000	0.000
72	A	84	GLU	-1	-0.826	-0.944	35.744	-8.308	-8.308	0.000	0.000	0.000	0.000
73	A	85	ASP	-1	-0.808	-0.881	29.751	-10.520	-10.520	0.000	0.000	0.000	0.000
74	A	86	PRO	0	-0.043	-0.042	31.462	0.183	0.183	0.000	0.000	0.000	0.000
75	A	87	ALA	0	0.028	0.012	29.315	0.163	0.163	0.000	0.000	0.000	0.000
76	A	88	ASN	0	-0.005	-0.008	30.471	-0.087	-0.087	0.000	0.000	0.000	0.000
77	A	89	LYS	1	0.924	0.977	33.594	8.865	8.865	0.000	0.000	0.000	0.000
78	A	90	LYS	1	0.919	0.955	36.436	8.611	8.611	0.000	0.000	0.000	0.000
79	A	91	GLY	0	0.030	0.034	35.494	0.165	0.165	0.000	0.000	0.000	0.000
80	A	92	GLY	0	0.030	-0.009	35.490	0.305	0.305	0.000	0.000	0.000	0.000
81	A	93	LYS	1	0.859	0.955	34.683	7.908	7.908	0.000	0.000	0.000	0.000
82	A	94	LEU	0	0.024	0.024	34.560	0.333	0.333	0.000	0.000	0.000	0.000
83	A	95	TRP	0	-0.082	-0.057	34.610	-0.235	-0.235	0.000	0.000	0.000	0.000
84	A	96	VAL	0	0.043	0.020	34.954	0.213	0.213	0.000	0.000	0.000	0.000
85	A	97	ASN	0	-0.050	-0.015	37.171	-0.222	-0.222	0.000	0.000	0.000	0.000
86	A	98	LEU	0	0.038	0.019	33.326	0.085	0.085	0.000	0.000	0.000	0.000
87	A	99	ASP	-1	-0.856	-0.938	37.839	-7.293	-7.293	0.000	0.000	0.000	0.000
88	A	100	ILE	-1	-0.931	-0.961	37.000	-8.357	-8.357	0.000	0.000	0.000	0.000
89	A	122	ALA	1	0.834	0.908	34.107	8.697	8.697	0.000	0.000	0.000	0.000
90	A	123	ALA	0	0.103	0.053	29.820	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	124	GLU	-1	-0.876	-0.937	31.075	-8.682	-8.682	0.000	0.000	0.000	0.000
92	A	125	ALA	0	-0.016	-0.009	30.464	-0.362	-0.362	0.000	0.000	0.000	0.000
93	A	126	LYS	1	0.901	0.961	23.413	12.377	12.377	0.000	0.000	0.000	0.000
94	A	127	THR	0	0.044	0.002	29.818	0.174	0.174	0.000	0.000	0.000	0.000
95	A	128	ASP	-1	-0.817	-0.916	30.973	-9.356	-9.356	0.000	0.000	0.000	0.000
96	A	129	LEU	0	0.018	0.015	31.773	-0.208	-0.208	0.000	0.000	0.000	0.000
97	A	130	ASP	-1	-0.817	-0.900	27.658	-10.402	-10.402	0.000	0.000	0.000	0.000
98	A	131	LYS	1	0.861	0.923	27.094	9.337	9.337	0.000	0.000	0.000	0.000
99	A	132	ALA	0	0.031	0.029	27.187	-0.339	-0.339	0.000	0.000	0.000	0.000
100	A	133	TRP	0	0.015	-0.004	25.384	-0.151	-0.151	0.000	0.000	0.000	0.000
101	A	134	GLU	-1	-0.870	-0.954	22.964	-12.923	-12.923	0.000	0.000	0.000	0.000
102	A	135	ASN	0	-0.036	-0.015	23.026	-0.895	-0.895	0.000	0.000	0.000	0.000
103	A	136	VAL	0	0.006	0.004	24.436	-0.312	-0.312	0.000	0.000	0.000	0.000
104	A	137	LEU	0	0.001	0.014	21.212	-0.301	-0.301	0.000	0.000	0.000	0.000
105	A	138	MET	0	-0.030	-0.016	19.276	-0.845	-0.845	0.000	0.000	0.000	0.000
106	A	139	ALA	0	0.006	0.008	20.597	-0.512	-0.512	0.000	0.000	0.000	0.000
107	A	140	THR	0	-0.068	-0.041	21.925	0.294	0.294	0.000	0.000	0.000	0.000
108	A	141	VAL	0	-0.036	-0.018	16.678	-0.230	-0.230	0.000	0.000	0.000	0.000
109	A	142	GLY	0	-0.013	-0.007	17.903	-0.828	-0.828	0.000	0.000	0.000	0.000
110	A	143	GLU	-1	-0.727	-0.861	19.151	-14.037	-14.037	0.000	0.000	0.000	0.000
111	A	144	TYR	0	0.010	-0.002	21.052	0.434	0.434	0.000	0.000	0.000	0.000
112	A	145	LEU	0	-0.068	-0.032	24.632	0.533	0.533	0.000	0.000	0.000	0.000
113	A	146	ASP	-1	-0.717	-0.893	26.703	-10.934	-10.934	0.000	0.000	0.000	0.000
114	A	147	CYS	0	0.015	0.029	25.079	0.289	0.289	0.000	0.000	0.000	0.000
115	A	148	VAL	0	0.011	0.014	26.885	0.061	0.061	0.000	0.000	0.000	0.000
116	A	149	ASP	-1	-0.865	-0.955	29.925	-9.442	-9.442	0.000	0.000	0.000	0.000
117	A	150	LYS	1	0.869	0.936	27.469	10.089	10.089	0.000	0.000	0.000	0.000
118	A	151	LYS	1	0.831	0.953	24.087	11.985	11.985	0.000	0.000	0.000	0.000
119	A	152	ASP	-1	-0.922	-0.970	19.922	-15.699	-15.699	0.000	0.000	0.000	0.000
120	A	153	THR	0	-0.059	-0.030	22.127	0.048	0.048	0.000	0.000	0.000	0.000
121	A	154	PRO	0	-0.002	0.004	22.047	-0.039	-0.039	0.000	0.000	0.000	0.000
122	A	155	THR	0	-0.068	-0.054	23.592	0.715	0.715	0.000	0.000	0.000	0.000
123	A	156	GLU	-1	-0.927	-0.961	26.503	-10.616	-10.616	0.000	0.000	0.000	0.000
124	A	157	PRO	0	-0.018	0.018	24.978	0.220	0.220	0.000	0.000	0.000	0.000
125	A	158	PHE	0	-0.014	-0.022	27.655	0.286	0.286	0.000	0.000	0.000	0.000
126	A	159	VAL	0	-0.030	-0.010	26.531	0.259	0.259	0.000	0.000	0.000	0.000
127	A	160	THR	0	-0.003	-0.019	26.572	-0.499	-0.499	0.000	0.000	0.000	0.000
128	A	161	GLY	0	0.030	0.007	25.552	-0.499	-0.499	0.000	0.000	0.000	0.000
129	A	162	ILE	0	-0.067	-0.008	24.591	0.435	0.435	0.000	0.000	0.000	0.000
130	A	163	VAL	0	-0.001	0.001	27.464	-0.169	-0.169	0.000	0.000	0.000	0.000
131	A	164	MET	0	0.006	0.021	28.983	0.312	0.312	0.000	0.000	0.000	0.000
132	A	165	SER	0	-0.033	-0.018	30.734	0.046	0.046	0.000	0.000	0.000	0.000
133	A	166	LYS	1	0.886	0.940	33.458	8.902	8.902	0.000	0.000	0.000	0.000
134	A	167	ARG	1	0.861	0.918	35.199	7.760	7.760	0.000	0.000	0.000	0.000
135	A	168	LYS	1	0.943	0.963	39.032	7.000	7.000	0.000	0.000	0.000	0.000
136	A	169	TYR	0	-0.010	0.007	42.156	0.091	0.091	0.000	0.000	0.000	0.000
137	A	170	HIS	0	0.080	0.044	40.471	-0.114	-0.114	0.000	0.000	0.000	0.000
138	A	171	ASN	0	-0.049	-0.027	34.846	-0.064	-0.064	0.000	0.000	0.000	0.000
139	A	172	ARG	1	0.876	0.934	36.093	7.697	7.697	0.000	0.000	0.000	0.000
140	A	173	LEU	0	0.044	0.041	29.454	-0.204	-0.204	0.000	0.000	0.000	0.000
141	A	174	ALA	0	-0.032	-0.032	31.880	0.316	0.316	0.000	0.000	0.000	0.000
142	A	175	VAL	0	0.032	0.021	28.909	-0.363	-0.363	0.000	0.000	0.000	0.000
143	A	176	TRP	0	-0.033	-0.021	30.037	0.454	0.454	0.000	0.000	0.000	0.000
144	A	177	VAL	0	0.024	0.011	30.116	-0.355	-0.355	0.000	0.000	0.000	0.000
145	A	178	SER	0	0.075	0.035	30.779	0.287	0.287	0.000	0.000	0.000	0.000
146	A	179	ASP	-1	-0.858	-0.923	32.749	-8.134	-8.134	0.000	0.000	0.000	0.000
147	A	180	ALA	0	-0.039	-0.021	36.065	-0.053	-0.053	0.000	0.000	0.000	0.000
148	A	181	SER	0	-0.104	-0.056	39.058	0.236	0.236	0.000	0.000	0.000	0.000
149	A	182	ALA	0	0.016	0.002	37.091	0.149	0.149	0.000	0.000	0.000	0.000
150	A	183	THR	0	0.020	-0.011	38.543	-0.149	-0.149	0.000	0.000	0.000	0.000
151	A	184	ASP	-1	-0.843	-0.910	38.745	-7.937	-7.937	0.000	0.000	0.000	0.000
152	A	185	LYS	1	0.845	0.937	33.033	9.336	9.336	0.000	0.000	0.000	0.000
153	A	186	ILE	0	0.031	0.018	34.945	-0.215	-0.215	0.000	0.000	0.000	0.000
154	A	187	GLU	-1	-1.006	-0.995	37.060	-7.804	-7.804	0.000	0.000	0.000	0.000
155	A	188	ALA	0	-0.003	-0.003	33.548	-0.078	-0.078	0.000	0.000	0.000	0.000
156	A	189	LEU	0	0.029	0.019	30.618	-0.146	-0.146	0.000	0.000	0.000	0.000
157	A	190	LYS	1	0.971	0.981	33.379	7.677	7.677	0.000	0.000	0.000	0.000
158	A	191	LYS	1	0.918	0.981	34.914	8.416	8.416	0.000	0.000	0.000	0.000
159	A	192	ALA	0	0.019	0.013	29.876	-0.046	-0.046	0.000	0.000	0.000	0.000
160	A	193	LEU	0	0.021	-0.002	31.250	-0.159	-0.159	0.000	0.000	0.000	0.000
161	A	194	THR	0	-0.047	-0.057	32.465	0.086	0.086	0.000	0.000	0.000	0.000
162	A	195	LYS	1	0.865	0.953	29.018	10.551	10.551	0.000	0.000	0.000	0.000
163	A	196	GLU	-1	-0.863	-0.944	27.268	-11.438	-11.438	0.000	0.000	0.000	0.000
164	A	197	ALA	0	-0.016	0.004	30.130	-0.144	-0.144	0.000	0.000	0.000	0.000
165	A	198	SER	0	-0.035	-0.031	31.384	0.194	0.194	0.000	0.000	0.000	0.000
166	A	199	LEU	0	0.003	0.005	33.358	-0.070	-0.070	0.000	0.000	0.000	0.000
167	A	200	ALA	0	0.022	0.015	36.333	0.113	0.113	0.000	0.000	0.000	0.000
168	A	201	PRO	0	-0.037	-0.038	39.669	-0.109	-0.109	0.000	0.000	0.000	0.000
169	A	202	ILE	0	0.034	0.032	37.353	0.095	0.095	0.000	0.000	0.000	0.000
170	A	203	ALA	0	0.044	0.024	40.760	0.134	0.134	0.000	0.000	0.000	0.000
171	A	204	SER	0	-0.072	-0.052	41.530	0.173	0.173	0.000	0.000	0.000	0.000
172	A	205	MET	0	0.009	0.006	36.854	-0.195	-0.195	0.000	0.000	0.000	0.000
173	A	206	VAL	0	-0.022	0.006	40.052	0.172	0.172	0.000	0.000	0.000	0.000
174	A	207	PHE	0	0.039	0.021	36.536	-0.210	-0.210	0.000	0.000	0.000	0.000
175	A	208	THR	0	-0.067	-0.040	39.355	0.247	0.247	0.000	0.000	0.000	0.000
176	A	209	LYS	1	0.952	0.986	39.207	7.241	7.241	0.000	0.000	0.000	0.000
177	A	210	HIS	-1	-0.900	-0.929	34.691	-7.286	-7.286	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:13:ALA)