FMO DATABASE

FMODB ID: VN6Z1

Calculation Name: 4W4L-B-Xray547

Preferred Name:

Target Type:

Ligand Name: 1,2-ethanediol

Ligand 3-letter code: EDO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4W4L

Chain ID: B

ChEMBL ID:

UniProt ID: O53943

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	174
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1523030.74471
FMO2-HF: Nuclear repulsion	1452113.854422
FMO2-HF: Total energy	-70916.890287
FMO2-MP2: Total energy	-71120.466194

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.
-178.306	-172.052	6.871	-5.502	-7.624	-0.041

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 : 0.800 / q_NPA : 0.904

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	PHE	0	0.076	0.029	2.988	-15.625	-9.166	0.884	-3.251	-4.092	-0.030
4	A	4	GLU	-1	-0.636	-0.784	4.287	-39.593	-39.442	0.000	-0.033	-0.118	0.000
5	A	5	ALA	0	-0.083	-0.025	5.226	2.386	2.497	-0.001	-0.009	-0.102	0.000
6	A	6	TYR	0	-0.075	-0.052	2.366	1.050	-0.143	5.837	-1.961	-2.683	-0.009
154	A	154	ARG	1	0.929	0.964	2.847	52.970	53.696	0.151	-0.248	-0.629	-0.002
7	A	7	PRO	0	0.060	0.052	8.525	-0.359	-0.359	0.000	0.000	0.000	0.000
8	A	8	PRO	0	0.066	0.031	11.639	-1.009	-1.009	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.818	-0.905	13.601	-16.845	-16.845	0.000	0.000	0.000	0.000
10	A	10	VAL	0	-0.075	-0.036	8.833	0.239	0.239	0.000	0.000	0.000	0.000
11	A	11	ASN	0	-0.019	-0.018	7.581	-2.327	-2.327	0.000	0.000	0.000	0.000
12	A	12	SER	0	0.048	-0.006	10.318	0.405	0.405	0.000	0.000	0.000	0.000
13	A	13	ALA	0	-0.037	-0.021	13.974	0.539	0.539	0.000	0.000	0.000	0.000
14	A	14	ASN	0	-0.072	-0.040	8.481	1.743	1.743	0.000	0.000	0.000	0.000
15	A	15	ILE	0	-0.029	-0.002	11.676	0.001	0.001	0.000	0.000	0.000	0.000
16	A	16	TYR	0	-0.029	-0.018	13.793	1.423	1.423	0.000	0.000	0.000	0.000
17	A	17	ALA	0	-0.038	0.007	15.991	1.177	1.177	0.000	0.000	0.000	0.000
18	A	18	GLY	0	-0.007	-0.008	16.959	-0.676	-0.676	0.000	0.000	0.000	0.000
19	A	19	PRO	0	-0.061	-0.043	17.868	0.577	0.577	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.071	0.055	19.276	0.644	0.644	0.000	0.000	0.000	0.000
21	A	21	PRO	0	0.039	0.008	19.793	-0.338	-0.338	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.858	-0.930	20.746	-12.074	-12.074	0.000	0.000	0.000	0.000
23	A	23	SER	0	-0.039	-0.025	20.566	0.312	0.312	0.000	0.000	0.000	0.000
24	A	24	MET	0	0.019	0.013	15.245	0.254	0.254	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.044	0.019	21.501	0.434	0.434	0.000	0.000	0.000	0.000
26	A	26	ALA	0	-0.077	-0.040	24.666	0.523	0.523	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.020	0.006	22.821	0.393	0.393	0.000	0.000	0.000	0.000
28	A	28	ALA	0	0.021	0.020	23.838	0.245	0.245	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.965	0.978	25.378	11.431	11.431	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.002	0.020	27.476	0.383	0.383	0.000	0.000	0.000	0.000
31	A	31	TRP	0	0.031	-0.004	23.041	0.427	0.427	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.911	0.943	27.630	10.780	10.780	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.026	-0.025	29.945	0.447	0.447	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.005	-0.005	28.664	0.312	0.312	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.889	-0.944	29.887	-10.184	-10.184	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.011	0.008	31.844	0.287	0.287	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.902	-0.956	35.281	-8.085	-8.085	0.000	0.000	0.000	0.000
38	A	38	MET	0	-0.018	-0.014	32.763	0.307	0.307	0.000	0.000	0.000	0.000
39	A	39	THR	0	-0.006	-0.005	34.647	0.201	0.201	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.007	0.001	36.836	0.253	0.253	0.000	0.000	0.000	0.000
41	A	41	VAL	0	0.015	0.015	37.975	0.281	0.281	0.000	0.000	0.000	0.000
42	A	42	GLN	0	-0.001	0.011	37.037	0.405	0.405	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.927	0.953	37.996	8.443	8.443	0.000	0.000	0.000	0.000
44	A	44	SER	0	-0.011	-0.014	42.401	0.270	0.270	0.000	0.000	0.000	0.000
45	A	45	PHE	0	0.005	0.016	41.695	0.203	0.203	0.000	0.000	0.000	0.000
46	A	46	ASN	0	0.002	-0.021	40.581	0.227	0.227	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.977	0.991	44.566	6.532	6.532	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.029	-0.010	47.022	0.222	0.222	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.024	-0.012	44.140	0.151	0.151	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.017	-0.004	47.749	0.135	0.135	0.000	0.000	0.000	0.000
51	A	51	SER	0	-0.028	-0.025	50.418	0.162	0.162	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.022	-0.004	51.337	0.139	0.139	0.000	0.000	0.000	0.000
53	A	53	MET	0	-0.035	-0.024	51.854	0.092	0.092	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.946	-0.979	53.853	-5.577	-5.577	0.000	0.000	0.000	0.000
55	A	55	ALA	0	-0.026	-0.007	56.375	0.114	0.114	0.000	0.000	0.000	0.000
56	A	56	TRP	0	-0.050	-0.030	57.413	0.070	0.070	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.012	0.008	56.865	0.083	0.083	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.022	0.026	57.927	0.030	0.030	0.000	0.000	0.000	0.000
59	A	59	PRO	0	0.021	-0.023	56.531	-0.109	-0.109	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.001	0.010	55.014	-0.097	-0.097	0.000	0.000	0.000	0.000
61	A	61	VAL	0	0.032	0.023	52.735	-0.122	-0.122	0.000	0.000	0.000	0.000
62	A	62	MET	0	-0.018	-0.004	51.704	-0.100	-0.100	0.000	0.000	0.000	0.000
63	A	63	GLN	0	0.065	0.033	49.257	-0.067	-0.067	0.000	0.000	0.000	0.000
64	A	64	LEU	0	0.010	0.005	49.010	-0.159	-0.159	0.000	0.000	0.000	0.000
65	A	65	MET	0	-0.053	-0.017	47.370	-0.215	-0.215	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-1.006	-1.007	45.782	-6.726	-6.726	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.021	0.017	44.543	-0.199	-0.199	0.000	0.000	0.000	0.000
68	A	68	ALA	0	0.019	0.008	43.139	-0.206	-0.206	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.943	0.983	41.393	7.151	7.151	0.000	0.000	0.000	0.000
70	A	70	PRO	0	-0.027	-0.028	38.115	-0.250	-0.250	0.000	0.000	0.000	0.000
71	A	71	PHE	0	0.057	0.028	36.997	-0.297	-0.297	0.000	0.000	0.000	0.000
72	A	72	VAL	0	0.014	0.007	37.425	-0.188	-0.188	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.905	0.962	35.420	8.248	8.248	0.000	0.000	0.000	0.000
74	A	74	TRP	0	0.044	0.019	30.550	0.000	0.000	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.026	0.013	32.732	-0.266	-0.266	0.000	0.000	0.000	0.000
76	A	76	THR	0	-0.023	-0.019	34.422	0.020	0.020	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.931	-0.967	29.745	-10.334	-10.334	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.013	-0.001	28.885	-0.405	-0.405	0.000	0.000	0.000	0.000
79	A	79	CYS	0	-0.040	-0.021	29.387	-0.194	-0.194	0.000	0.000	0.000	0.000
80	A	80	VAL	0	-0.008	0.001	27.588	-0.173	-0.173	0.000	0.000	0.000	0.000
81	A	81	GLN	0	-0.039	-0.032	23.968	0.074	0.074	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.019	-0.017	25.384	-0.467	-0.467	0.000	0.000	0.000	0.000
83	A	83	SER	0	-0.032	-0.005	26.933	-0.294	-0.294	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.861	-0.910	22.097	-13.472	-13.472	0.000	0.000	0.000	0.000
85	A	85	VAL	0	0.015	-0.003	21.540	-0.565	-0.565	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.835	-0.900	22.020	-12.497	-12.497	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.839	0.926	23.119	12.002	12.002	0.000	0.000	0.000	0.000
88	A	88	GLN	0	0.018	-0.018	18.176	-1.125	-1.125	0.000	0.000	0.000	0.000
89	A	89	ILE	0	-0.010	0.007	18.161	-0.934	-0.934	0.000	0.000	0.000	0.000
90	A	90	HIS	0	-0.061	-0.057	19.289	-0.245	-0.245	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.910	-0.922	17.555	-15.894	-15.894	0.000	0.000	0.000	0.000
92	A	92	ILE	0	-0.021	-0.016	14.020	-0.905	-0.905	0.000	0.000	0.000	0.000
93	A	93	VAL	0	-0.018	-0.011	15.751	-0.631	-0.631	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.912	0.951	18.176	14.220	14.220	0.000	0.000	0.000	0.000
95	A	95	ALA	0	-0.031	-0.010	13.076	-0.289	-0.289	0.000	0.000	0.000	0.000
96	A	96	TYR	0	0.004	0.000	14.291	-0.442	-0.442	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.928	-0.972	15.293	-14.228	-14.228	0.000	0.000	0.000	0.000
98	A	98	TRP	0	-0.070	-0.047	16.430	0.289	0.289	0.000	0.000	0.000	0.000
99	A	99	ALA	0	0.039	0.022	12.570	-0.008	-0.008	0.000	0.000	0.000	0.000
100	A	100	HIS	0	-0.042	-0.022	14.442	0.041	0.041	0.000	0.000	0.000	0.000
101	A	101	HIS	1	0.798	0.880	16.829	15.309	15.309	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.874	-0.927	16.005	-16.528	-16.528	0.000	0.000	0.000	0.000
103	A	103	MET	0	-0.065	0.014	10.657	-0.756	-0.756	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.053	0.031	15.369	1.313	1.313	0.000	0.000	0.000	0.000
105	A	105	PRO	0	-0.026	-0.009	17.375	-0.060	-0.060	0.000	0.000	0.000	0.000
106	A	106	LEU	0	0.013	0.001	16.742	0.337	0.337	0.000	0.000	0.000	0.000
107	A	107	ALA	0	-0.024	-0.008	19.883	0.291	0.291	0.000	0.000	0.000	0.000
108	A	108	GLN	0	0.011	0.004	21.606	0.446	0.446	0.000	0.000	0.000	0.000
109	A	109	ILE	0	0.045	0.043	16.583	0.366	0.366	0.000	0.000	0.000	0.000
110	A	110	TYR	0	-0.026	-0.034	19.392	0.394	0.394	0.000	0.000	0.000	0.000
111	A	111	ASN	0	-0.035	-0.007	23.351	0.385	0.385	0.000	0.000	0.000	0.000
112	A	112	ASN	0	0.056	0.027	22.695	0.162	0.162	0.000	0.000	0.000	0.000
113	A	113	ARG	1	0.804	0.882	20.552	13.628	13.628	0.000	0.000	0.000	0.000
114	A	114	ALA	0	-0.028	-0.015	24.431	0.366	0.366	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.928	-0.976	27.905	-10.154	-10.154	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.854	0.905	24.744	11.920	11.920	0.000	0.000	0.000	0.000
117	A	117	GLN	0	-0.082	-0.046	28.265	-0.061	-0.061	0.000	0.000	0.000	0.000
118	A	118	ILE	0	0.030	0.013	29.936	0.357	0.357	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.011	0.002	30.815	0.370	0.370	0.000	0.000	0.000	0.000
120	A	120	ILE	0	-0.034	-0.024	29.482	0.242	0.242	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.885	-0.931	32.823	-8.776	-8.776	0.000	0.000	0.000	0.000
122	A	122	ASN	0	-0.076	-0.045	35.503	0.504	0.504	0.000	0.000	0.000	0.000
123	A	123	ASN	0	-0.049	-0.022	34.235	0.334	0.334	0.000	0.000	0.000	0.000
124	A	124	ALA	0	0.005	0.007	36.926	0.024	0.024	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.027	-0.017	39.935	0.151	0.151	0.000	0.000	0.000	0.000
126	A	126	GLY	0	-0.003	0.001	37.336	0.086	0.086	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.056	-0.028	37.008	-0.193	-0.193	0.000	0.000	0.000	0.000
128	A	128	PHE	0	0.042	0.022	34.370	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	129	THR	0	-0.029	-0.032	32.162	-0.294	-0.294	0.000	0.000	0.000	0.000
130	A	130	ALA	0	-0.012	0.003	31.083	-0.276	-0.276	0.000	0.000	0.000	0.000
131	A	131	GLN	0	0.070	0.033	30.212	-0.257	-0.257	0.000	0.000	0.000	0.000
132	A	132	ILE	0	-0.037	-0.014	28.255	-0.272	-0.272	0.000	0.000	0.000	0.000
133	A	133	ALA	0	-0.007	0.000	26.490	-0.389	-0.389	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.907	-0.952	25.495	-10.852	-10.852	0.000	0.000	0.000	0.000
135	A	135	LEU	0	0.004	0.003	25.128	-0.420	-0.420	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.796	-0.856	22.263	-12.866	-12.866	0.000	0.000	0.000	0.000
137	A	137	GLN	0	-0.043	-0.021	20.238	-0.284	-0.284	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.842	-0.914	20.570	-12.908	-12.908	0.000	0.000	0.000	0.000
139	A	139	TYR	0	-0.112	-0.075	16.672	-0.774	-0.774	0.000	0.000	0.000	0.000
140	A	140	ASP	-1	-0.908	-0.972	16.422	-17.083	-17.083	0.000	0.000	0.000	0.000
141	A	141	ASP	-1	-0.890	-0.933	15.853	-16.024	-16.024	0.000	0.000	0.000	0.000
142	A	142	PHE	0	-0.002	-0.015	16.261	-0.772	-0.772	0.000	0.000	0.000	0.000
143	A	143	TRP	0	-0.073	-0.045	10.144	-0.512	-0.512	0.000	0.000	0.000	0.000
144	A	144	ASP	-1	-0.984	-0.987	11.413	-24.169	-24.169	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.881	-0.939	12.001	-18.671	-18.671	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.726	-0.886	10.797	-22.219	-22.219	0.000	0.000	0.000	0.000
147	A	147	GLY	0	-0.038	-0.019	7.915	-2.825	-2.825	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.852	-0.913	8.315	-26.221	-26.221	0.000	0.000	0.000	0.000
149	A	149	VAL	0	0.033	0.024	10.840	-1.648	-1.648	0.000	0.000	0.000	0.000
150	A	150	MET	0	-0.018	-0.016	6.205	-0.430	-0.430	0.000	0.000	0.000	0.000
151	A	151	ARG	1	0.633	0.780	6.375	20.870	20.870	0.000	0.000	0.000	0.000
152	A	152	ASP	-1	-0.797	-0.888	7.425	-27.567	-27.567	0.000	0.000	0.000	0.000
153	A	153	TYR	0	-0.037	-0.009	9.108	1.794	1.794	0.000	0.000	0.000	0.000
155	A	155	LEU	0	-0.071	-0.030	7.023	-0.008	-0.008	0.000	0.000	0.000	0.000
156	A	156	ARG	1	1.049	1.026	8.941	22.733	22.733	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.021	0.010	9.515	1.738	1.738	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.045	-0.022	7.953	0.156	0.156	0.000	0.000	0.000	0.000
159	A	159	ASP	-1	-0.928	-0.965	10.073	-22.605	-22.605	0.000	0.000	0.000	0.000
160	A	160	ALA	0	0.002	0.012	13.212	1.672	1.672	0.000	0.000	0.000	0.000
161	A	161	LEU	0	-0.014	-0.021	11.105	1.327	1.327	0.000	0.000	0.000	0.000
162	A	162	SER	0	-0.103	-0.048	13.457	1.459	1.459	0.000	0.000	0.000	0.000
163	A	163	LYS	1	0.917	0.965	15.057	17.866	17.866	0.000	0.000	0.000	0.000
164	A	164	LEU	0	-0.035	0.003	17.724	1.203	1.203	0.000	0.000	0.000	0.000
165	A	165	THR	0	-0.012	-0.003	18.604	-0.168	-0.168	0.000	0.000	0.000	0.000
166	A	166	PRO	0	0.002	-0.008	19.131	0.384	0.384	0.000	0.000	0.000	0.000
167	A	167	TRP	0	0.030	0.034	21.477	0.671	0.671	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.960	0.980	24.845	11.633	11.633	0.000	0.000	0.000	0.000
169	A	169	ALA	0	0.028	0.020	27.563	0.180	0.180	0.000	0.000	0.000	0.000
170	A	170	PRO	0	-0.004	0.008	30.409	0.030	0.030	0.000	0.000	0.000	0.000
171	A	171	PRO	0	-0.036	-0.009	33.865	0.051	0.051	0.000	0.000	0.000	0.000
172	A	172	PRO	0	-0.003	-0.013	36.318	0.068	0.068	0.000	0.000	0.000	0.000
173	A	173	ILE	0	-0.036	-0.022	39.847	-0.035	-0.035	0.000	0.000	0.000	0.000
174	A	174	ALA	-1	-0.925	-0.954	42.907	-7.000	-7.000	0.000	0.000	0.000	0.000

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