FMO DATABASE

FMODB ID: MZM1Z

Calculation Name: 6VMZ-B-Xray547

Preferred Name:

Target Type:

Ligand Name: 2,6-dichloro-n-[1-(propan-2-yl)piperidin-4-yl]benzamide | 2-acetamido-2-deoxy-beta-d-glucopyranose

Ligand 3-letter code: R3P | NAG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6VMZ

Chain ID: B

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2025-10-06

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	173
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1535325.899785
FMO2-HF: Nuclear repulsion	1463674.118979
FMO2-HF: Total energy	-71651.780806
FMO2-MP2: Total energy	-71857.273596

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(B:1:GLY)

Summations of interaction energy for fragment #1(B:1:GLY)

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.
-263.709	-258.362	8.759	-7.445	-6.658	-0.092

Interaction energy analysis for fragmet #1(B:1:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.809 / q_NPA : 0.897

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	B	3	PHE	0	-0.028	-0.012	3.521	12.548	13.859	-0.005	-0.584	-0.722	-0.002
4	B	4	GLY	0	-0.010	0.002	2.828	10.956	11.460	0.015	-0.206	-0.312	-0.001
5	B	5	ALA	0	0.015	0.012	4.126	9.211	9.360	-0.001	-0.012	-0.135	0.000
6	B	6	ILE	0	-0.020	-0.026	4.103	5.429	5.553	-0.001	-0.018	-0.105	0.000
7	B	7	ALA	0	-0.044	-0.018	3.499	-16.621	-16.030	0.017	-0.296	-0.312	-0.002
109	B	109	ASP	-1	-0.794	-0.907	2.587	-75.783	-73.707	0.995	-1.617	-1.455	-0.017
110	B	110	PHE	0	-0.052	-0.003	4.561	1.643	1.605	-0.001	-0.006	0.046	0.000
112	B	112	ASP	-1	-0.745	-0.874	1.923	-113.825	-113.179	7.741	-4.704	-3.682	-0.070
113	B	113	SER	0	-0.054	-0.015	5.299	4.554	4.538	-0.001	-0.002	0.019	0.000
8	B	8	GLY	0	-0.026	-0.006	5.347	-4.529	-4.529	0.000	0.000	0.000	0.000
9	B	9	PHE	0	-0.072	-0.026	6.123	4.765	4.765	0.000	0.000	0.000	0.000
10	B	10	ILE	0	0.011	0.007	7.999	4.030	4.030	0.000	0.000	0.000	0.000
11	B	11	GLU	-1	-0.907	-0.957	8.409	-27.204	-27.204	0.000	0.000	0.000	0.000
12	B	12	GLY	0	-0.031	-0.024	9.948	-0.880	-0.880	0.000	0.000	0.000	0.000
13	B	13	GLY	0	-0.010	0.008	10.894	0.469	0.469	0.000	0.000	0.000	0.000
14	B	14	TRP	0	0.000	-0.018	12.273	1.345	1.345	0.000	0.000	0.000	0.000
15	B	15	GLN	0	0.024	-0.003	16.092	0.839	0.839	0.000	0.000	0.000	0.000
16	B	16	GLY	0	-0.005	0.010	18.370	0.644	0.644	0.000	0.000	0.000	0.000
17	B	17	MET	0	-0.054	-0.003	15.311	0.904	0.904	0.000	0.000	0.000	0.000
18	B	18	VAL	0	0.006	-0.001	18.726	-0.537	-0.537	0.000	0.000	0.000	0.000
19	B	19	ASP	-1	-0.880	-0.939	21.166	-13.621	-13.621	0.000	0.000	0.000	0.000
20	B	20	GLY	0	-0.002	-0.022	19.129	0.430	0.430	0.000	0.000	0.000	0.000
21	B	21	TRP	0	-0.005	0.004	13.669	-0.528	-0.528	0.000	0.000	0.000	0.000
22	B	22	TYR	0	0.002	-0.028	11.040	-1.319	-1.319	0.000	0.000	0.000	0.000
23	B	23	GLY	0	0.006	-0.002	14.659	1.504	1.504	0.000	0.000	0.000	0.000
24	B	24	TYR	0	-0.016	-0.029	16.118	-1.102	-1.102	0.000	0.000	0.000	0.000
25	B	25	HIS	0	0.016	-0.001	18.738	0.781	0.781	0.000	0.000	0.000	0.000
26	B	26	HIS	0	0.008	0.018	20.415	-0.291	-0.291	0.000	0.000	0.000	0.000
27	B	27	SER	0	0.004	-0.031	23.671	-0.081	-0.081	0.000	0.000	0.000	0.000
28	B	28	ASN	0	0.005	0.017	26.352	0.093	0.093	0.000	0.000	0.000	0.000
29	B	29	GLU	-1	-0.858	-0.925	29.707	-9.184	-9.184	0.000	0.000	0.000	0.000
30	B	30	GLN	0	-0.039	-0.011	32.554	0.099	0.099	0.000	0.000	0.000	0.000
31	B	31	GLY	0	0.000	0.015	31.002	0.137	0.137	0.000	0.000	0.000	0.000
32	B	32	SER	0	-0.021	-0.013	25.579	-0.078	-0.078	0.000	0.000	0.000	0.000
33	B	33	GLY	0	0.002	0.004	24.942	0.403	0.403	0.000	0.000	0.000	0.000
34	B	34	TYR	0	-0.013	-0.012	18.866	-0.209	-0.209	0.000	0.000	0.000	0.000
35	B	35	ALA	0	0.022	0.011	21.149	0.658	0.658	0.000	0.000	0.000	0.000
36	B	36	ALA	0	0.023	0.028	19.317	-0.757	-0.757	0.000	0.000	0.000	0.000
37	B	37	ASP	-1	-0.777	-0.854	17.610	-15.647	-15.647	0.000	0.000	0.000	0.000
38	B	38	LYS	1	0.871	0.923	19.072	12.620	12.620	0.000	0.000	0.000	0.000
39	B	39	GLU	-1	-0.890	-0.929	20.599	-14.568	-14.568	0.000	0.000	0.000	0.000
40	B	40	SER	0	-0.024	-0.055	15.446	-0.521	-0.521	0.000	0.000	0.000	0.000
41	B	41	THR	0	-0.011	-0.010	16.465	-1.089	-1.089	0.000	0.000	0.000	0.000
42	B	42	GLN	0	-0.037	-0.026	17.535	-0.196	-0.196	0.000	0.000	0.000	0.000
43	B	43	LYS	1	0.974	0.988	17.940	15.032	15.032	0.000	0.000	0.000	0.000
44	B	44	ALA	0	0.021	0.012	13.851	-0.242	-0.242	0.000	0.000	0.000	0.000
45	B	45	ILE	0	0.012	0.008	15.702	-0.213	-0.213	0.000	0.000	0.000	0.000
46	B	46	ASP	-1	-0.865	-0.910	18.237	-13.692	-13.692	0.000	0.000	0.000	0.000
47	B	47	GLY	0	-0.022	-0.013	16.650	0.343	0.343	0.000	0.000	0.000	0.000
48	B	48	VAL	0	-0.013	-0.015	13.818	-0.096	-0.096	0.000	0.000	0.000	0.000
49	B	49	THR	0	-0.020	-0.018	16.502	0.467	0.467	0.000	0.000	0.000	0.000
50	B	50	ASN	0	-0.005	-0.011	20.068	0.873	0.873	0.000	0.000	0.000	0.000
51	B	51	LYS	1	0.823	0.925	12.085	22.915	22.915	0.000	0.000	0.000	0.000
52	B	52	VAL	0	0.015	0.003	17.962	0.335	0.335	0.000	0.000	0.000	0.000
53	B	53	ASN	0	0.018	0.001	20.026	0.403	0.403	0.000	0.000	0.000	0.000
54	B	54	SER	0	-0.027	-0.020	20.727	0.568	0.568	0.000	0.000	0.000	0.000
55	B	55	ILE	0	-0.036	-0.019	17.205	0.299	0.299	0.000	0.000	0.000	0.000
56	B	56	ILE	0	0.003	0.004	21.860	0.425	0.425	0.000	0.000	0.000	0.000
57	B	57	ASP	-1	-0.888	-0.952	25.097	-10.671	-10.671	0.000	0.000	0.000	0.000
58	B	58	LYS	1	0.799	0.896	23.862	11.940	11.940	0.000	0.000	0.000	0.000
59	B	59	MET	0	0.015	0.018	23.303	0.312	0.312	0.000	0.000	0.000	0.000
60	B	60	ASN	0	-0.032	-0.008	27.637	0.361	0.361	0.000	0.000	0.000	0.000
61	B	61	THR	0	-0.060	-0.032	30.622	0.289	0.289	0.000	0.000	0.000	0.000
62	B	62	GLN	0	0.015	0.016	29.084	-0.260	-0.260	0.000	0.000	0.000	0.000
63	B	63	PHE	0	-0.040	-0.022	31.890	0.285	0.285	0.000	0.000	0.000	0.000
64	B	64	GLU	-1	-0.925	-0.957	34.831	-8.293	-8.293	0.000	0.000	0.000	0.000
65	B	65	ALA	0	-0.029	-0.013	37.599	0.163	0.163	0.000	0.000	0.000	0.000
66	B	66	VAL	0	-0.026	-0.027	39.674	0.092	0.092	0.000	0.000	0.000	0.000
67	B	67	GLY	0	-0.018	-0.001	43.453	0.050	0.050	0.000	0.000	0.000	0.000
68	B	68	ARG	1	0.807	0.879	43.307	7.217	7.217	0.000	0.000	0.000	0.000
69	B	69	GLU	-1	-0.945	-0.964	48.716	-6.169	-6.169	0.000	0.000	0.000	0.000
70	B	70	PHE	0	0.015	-0.002	48.183	0.053	0.053	0.000	0.000	0.000	0.000
71	B	71	ASN	0	0.040	0.016	53.440	0.063	0.063	0.000	0.000	0.000	0.000
72	B	72	ASN	0	0.016	-0.003	55.614	-0.157	-0.157	0.000	0.000	0.000	0.000
73	B	73	LEU	0	-0.030	-0.014	57.286	-0.004	-0.004	0.000	0.000	0.000	0.000
74	B	74	GLU	-1	-0.876	-0.933	53.999	-5.702	-5.702	0.000	0.000	0.000	0.000
75	B	75	ARG	1	0.860	0.906	51.894	5.848	5.848	0.000	0.000	0.000	0.000
76	B	76	ARG	1	0.934	0.966	50.233	5.644	5.644	0.000	0.000	0.000	0.000
77	B	77	ILE	0	0.020	0.006	49.098	-0.131	-0.131	0.000	0.000	0.000	0.000
78	B	78	GLU	-1	-0.817	-0.872	48.229	-6.398	-6.398	0.000	0.000	0.000	0.000
79	B	79	ASN	0	-0.024	-0.023	45.071	-0.245	-0.245	0.000	0.000	0.000	0.000
80	B	80	LEU	0	-0.030	-0.005	44.387	-0.161	-0.161	0.000	0.000	0.000	0.000
81	B	81	ASN	0	0.077	0.038	43.554	-0.137	-0.137	0.000	0.000	0.000	0.000
82	B	82	LYS	1	0.856	0.911	40.608	7.530	7.530	0.000	0.000	0.000	0.000
83	B	83	LYS	1	0.941	0.962	39.314	7.666	7.666	0.000	0.000	0.000	0.000
84	B	84	MET	0	-0.033	0.005	38.816	-0.159	-0.159	0.000	0.000	0.000	0.000
85	B	85	GLU	-1	-0.804	-0.891	38.038	-7.763	-7.763	0.000	0.000	0.000	0.000
86	B	86	ASP	-1	-0.827	-0.899	36.591	-8.252	-8.252	0.000	0.000	0.000	0.000
87	B	87	GLY	0	0.026	0.017	34.667	-0.272	-0.272	0.000	0.000	0.000	0.000
88	B	88	PHE	0	-0.016	-0.023	33.308	-0.272	-0.272	0.000	0.000	0.000	0.000
89	B	89	LEU	0	0.008	0.005	32.325	-0.297	-0.297	0.000	0.000	0.000	0.000
90	B	90	ASP	-1	-0.913	-0.934	30.223	-10.019	-10.019	0.000	0.000	0.000	0.000
91	B	91	VAL	0	-0.054	-0.031	28.559	-0.442	-0.442	0.000	0.000	0.000	0.000
92	B	92	TRP	0	-0.001	-0.013	27.641	-0.500	-0.500	0.000	0.000	0.000	0.000
93	B	93	THR	0	-0.006	0.003	25.882	-0.355	-0.355	0.000	0.000	0.000	0.000
94	B	94	TYR	0	-0.001	0.002	22.713	-0.731	-0.731	0.000	0.000	0.000	0.000
95	B	95	ASN	0	-0.042	-0.030	22.758	-0.796	-0.796	0.000	0.000	0.000	0.000
96	B	96	ALA	0	0.007	0.006	22.307	-0.564	-0.564	0.000	0.000	0.000	0.000
97	B	97	GLU	-1	-0.934	-0.972	20.501	-13.850	-13.850	0.000	0.000	0.000	0.000
98	B	98	LEU	0	-0.008	-0.003	17.167	-1.047	-1.047	0.000	0.000	0.000	0.000
99	B	99	LEU	0	0.008	0.006	17.022	-1.105	-1.105	0.000	0.000	0.000	0.000
100	B	100	VAL	0	0.009	0.001	16.342	-1.090	-1.090	0.000	0.000	0.000	0.000
101	B	101	LEU	0	-0.032	-0.015	14.184	-1.409	-1.409	0.000	0.000	0.000	0.000
102	B	102	MET	0	0.003	-0.002	12.433	-1.482	-1.482	0.000	0.000	0.000	0.000
103	B	103	GLU	-1	-0.836	-0.926	11.639	-22.593	-22.593	0.000	0.000	0.000	0.000
104	B	104	ASN	0	-0.007	0.018	11.450	-0.918	-0.918	0.000	0.000	0.000	0.000
105	B	105	GLU	-1	-0.942	-0.959	6.954	-32.586	-32.586	0.000	0.000	0.000	0.000
106	B	106	ARG	1	0.943	0.959	6.866	20.366	20.366	0.000	0.000	0.000	0.000
107	B	107	THR	0	-0.041	-0.034	8.927	0.749	0.749	0.000	0.000	0.000	0.000
108	B	108	LEU	0	-0.031	-0.006	5.065	-0.350	-0.350	0.000	0.000	0.000	0.000
111	B	111	HIS	0	0.055	0.053	7.183	1.549	1.549	0.000	0.000	0.000	0.000
114	B	114	ASN	0	-0.006	-0.020	8.020	3.368	3.368	0.000	0.000	0.000	0.000
115	B	115	VAL	0	0.001	0.006	7.865	2.526	2.526	0.000	0.000	0.000	0.000
116	B	116	LYS	1	0.893	0.948	7.650	31.370	31.370	0.000	0.000	0.000	0.000
117	B	117	ASN	0	-0.024	-0.024	9.487	2.308	2.308	0.000	0.000	0.000	0.000
118	B	118	LEU	0	-0.027	0.000	12.599	1.827	1.827	0.000	0.000	0.000	0.000
119	B	119	TYR	0	-0.031	-0.042	11.989	1.237	1.237	0.000	0.000	0.000	0.000
120	B	120	ASP	-1	-0.787	-0.888	12.920	-21.728	-21.728	0.000	0.000	0.000	0.000
121	B	121	LYS	1	0.863	0.938	15.344	16.543	16.543	0.000	0.000	0.000	0.000
122	B	122	VAL	0	-0.002	0.008	17.389	1.108	1.108	0.000	0.000	0.000	0.000
123	B	123	ARG	1	0.865	0.928	15.722	19.650	19.650	0.000	0.000	0.000	0.000
124	B	124	LEU	0	-0.071	-0.042	18.844	0.868	0.868	0.000	0.000	0.000	0.000
125	B	125	GLN	0	-0.053	-0.021	21.254	1.269	1.269	0.000	0.000	0.000	0.000
126	B	126	LEU	0	0.009	0.006	21.434	0.617	0.617	0.000	0.000	0.000	0.000
127	B	127	ARG	1	0.871	0.937	23.165	11.966	11.966	0.000	0.000	0.000	0.000
128	B	128	ASP	-1	-0.786	-0.866	24.246	-11.186	-11.186	0.000	0.000	0.000	0.000
129	B	129	ASN	0	0.008	-0.003	26.903	0.449	0.449	0.000	0.000	0.000	0.000
130	B	130	ALA	0	-0.026	-0.015	23.512	0.190	0.190	0.000	0.000	0.000	0.000
131	B	131	LYS	1	0.861	0.935	23.161	12.611	12.611	0.000	0.000	0.000	0.000
132	B	132	GLU	-1	-0.837	-0.906	15.972	-19.155	-19.155	0.000	0.000	0.000	0.000
133	B	133	LEU	0	-0.037	-0.027	18.526	0.335	0.335	0.000	0.000	0.000	0.000
134	B	134	GLY	0	-0.026	-0.006	14.951	0.026	0.026	0.000	0.000	0.000	0.000
135	B	135	ASN	0	0.043	0.018	13.281	-1.282	-1.282	0.000	0.000	0.000	0.000
136	B	136	GLY	0	0.017	0.004	13.154	-0.119	-0.119	0.000	0.000	0.000	0.000
137	B	137	CYS	0	-0.078	-0.022	13.628	1.012	1.012	0.000	0.000	0.000	0.000
138	B	138	PHE	0	0.026	-0.006	16.691	-0.027	-0.027	0.000	0.000	0.000	0.000
139	B	139	GLU	-1	-0.860	-0.911	20.559	-11.884	-11.884	0.000	0.000	0.000	0.000
140	B	140	PHE	0	0.023	-0.004	24.133	-0.046	-0.046	0.000	0.000	0.000	0.000
141	B	141	TYR	0	-0.049	-0.018	26.832	0.129	0.129	0.000	0.000	0.000	0.000
142	B	142	HIS	0	0.030	0.031	29.516	0.033	0.033	0.000	0.000	0.000	0.000
143	B	143	LYS	1	0.826	0.888	30.882	9.160	9.160	0.000	0.000	0.000	0.000
144	B	144	CYS	0	-0.028	0.016	28.464	-0.337	-0.337	0.000	0.000	0.000	0.000
145	B	145	ASP	-1	-0.817	-0.913	30.144	-9.758	-9.758	0.000	0.000	0.000	0.000
146	B	146	ASN	0	0.011	-0.013	29.886	-0.606	-0.606	0.000	0.000	0.000	0.000
147	B	147	GLU	-1	-0.905	-0.941	29.953	-9.858	-9.858	0.000	0.000	0.000	0.000
148	B	149	MET	0	-0.018	-0.005	25.723	-0.628	-0.628	0.000	0.000	0.000	0.000
149	B	150	GLU	-1	-0.832	-0.907	25.673	-12.439	-12.439	0.000	0.000	0.000	0.000
150	B	151	SER	0	-0.056	-0.033	26.769	-0.314	-0.314	0.000	0.000	0.000	0.000
151	B	152	VAL	0	0.004	0.001	22.092	-0.282	-0.282	0.000	0.000	0.000	0.000
152	B	153	ARG	1	0.795	0.905	22.129	11.913	11.913	0.000	0.000	0.000	0.000
153	B	154	ASN	0	-0.060	-0.036	22.727	-0.362	-0.362	0.000	0.000	0.000	0.000
154	B	155	GLY	0	-0.015	0.005	24.242	0.092	0.092	0.000	0.000	0.000	0.000
155	B	156	THR	0	-0.078	-0.051	24.996	0.351	0.351	0.000	0.000	0.000	0.000
156	B	157	TYR	0	0.010	-0.006	26.434	0.363	0.363	0.000	0.000	0.000	0.000
157	B	158	ASP	-1	-0.829	-0.915	28.285	-9.346	-9.346	0.000	0.000	0.000	0.000
158	B	159	TYR	0	-0.059	-0.063	28.120	0.345	0.345	0.000	0.000	0.000	0.000
159	B	160	PRO	0	-0.017	-0.024	30.541	0.125	0.125	0.000	0.000	0.000	0.000
160	B	161	GLN	0	-0.064	-0.009	34.220	0.248	0.248	0.000	0.000	0.000	0.000
161	B	162	TYR	0	0.044	0.014	31.276	0.104	0.104	0.000	0.000	0.000	0.000
162	B	163	SER	0	-0.034	-0.014	32.567	0.035	0.035	0.000	0.000	0.000	0.000
163	B	164	GLU	-1	-0.822	-0.894	33.532	-8.353	-8.353	0.000	0.000	0.000	0.000
164	B	165	GLU	-1	-0.883	-0.937	34.995	-9.071	-9.071	0.000	0.000	0.000	0.000
165	B	166	ALA	0	0.005	-0.006	30.867	-0.031	-0.031	0.000	0.000	0.000	0.000
166	B	167	ARG	1	0.850	0.897	32.820	8.427	8.427	0.000	0.000	0.000	0.000
167	B	168	LEU	0	-0.013	-0.012	34.649	0.067	0.067	0.000	0.000	0.000	0.000
168	B	169	LYS	1	0.858	0.951	32.906	9.230	9.230	0.000	0.000	0.000	0.000
169	B	170	ARG	1	0.728	0.848	29.282	10.350	10.350	0.000	0.000	0.000	0.000
170	B	171	GLU	-1	-0.884	-0.924	32.779	-9.897	-9.897	0.000	0.000	0.000	0.000
171	B	172	GLU	-1	-0.927	-0.960	35.411	-7.840	-7.840	0.000	0.000	0.000	0.000
172	B	173	ILE	0	-0.092	-0.051	38.733	-0.011	-0.011	0.000	0.000	0.000	0.000
173	B	174	SER	-1	-0.983	-0.982	41.327	-7.307	-7.307	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:1:GLY)