FMO DATABASE

FMODB ID: RL4G8

Calculation Name: 2ZNR-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 1,2-ethanediol | praseodymium ion | zinc ion

Ligand 3-letter code: EDO | PR | ZN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2ZNR

Chain ID: A

ChEMBL ID:

UniProt ID: Q96FJ0

Base Structure: X-ray

Registration Date: 2025-10-05

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	178
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1887570.641271
FMO2-HF: Nuclear repulsion	1815818.784681
FMO2-HF: Total energy	-71751.85659
FMO2-MP2: Total energy	-71954.440264

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:259:GLY)

Summations of interaction energy for fragment #1(A:259: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.
-33.186	-30.856	0.844	-1.449	-1.725	-0.012

Interaction energy analysis for fragmet #1(A:259:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.864 / q_NPA : 0.925

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	261	GLY	0	0.022	0.002	3.775	-6.502	-5.652	0.010	-0.472	-0.388	-0.002
4	A	262	HIS	0	-0.095	-0.048	2.331	-14.682	-13.325	0.835	-0.940	-1.253	-0.010
5	A	263	MET	0	0.000	0.003	4.239	7.194	7.317	-0.001	-0.037	-0.084	0.000
6	A	264	GLU	-1	-0.887	-0.929	7.542	-36.381	-36.381	0.000	0.000	0.000	0.000
7	A	265	GLY	0	-0.023	-0.021	8.724	3.444	3.444	0.000	0.000	0.000	0.000
8	A	266	LEU	0	-0.068	-0.014	11.523	-0.870	-0.870	0.000	0.000	0.000	0.000
9	A	267	ARG	1	0.845	0.888	13.122	20.777	20.777	0.000	0.000	0.000	0.000
10	A	268	CYS	0	-0.005	-0.002	15.197	1.115	1.115	0.000	0.000	0.000	0.000
11	A	269	VAL	0	0.013	0.006	18.554	0.054	0.054	0.000	0.000	0.000	0.000
12	A	270	VAL	0	0.001	-0.003	21.799	0.435	0.435	0.000	0.000	0.000	0.000
13	A	271	LEU	0	0.012	-0.002	24.755	0.127	0.127	0.000	0.000	0.000	0.000
14	A	272	PRO	0	-0.018	-0.017	27.957	0.111	0.111	0.000	0.000	0.000	0.000
15	A	273	GLU	-1	-0.913	-0.959	31.506	-9.145	-9.145	0.000	0.000	0.000	0.000
16	A	274	ASP	-1	-0.798	-0.904	33.595	-8.035	-8.035	0.000	0.000	0.000	0.000
17	A	275	LEU	0	-0.054	-0.016	31.502	0.200	0.200	0.000	0.000	0.000	0.000
18	A	276	CYS	0	0.035	0.006	34.237	0.057	0.057	0.000	0.000	0.000	0.000
19	A	277	HIS	0	-0.056	-0.017	36.555	0.343	0.343	0.000	0.000	0.000	0.000
20	A	278	LYS	1	0.900	0.947	38.701	8.375	8.375	0.000	0.000	0.000	0.000
21	A	279	PHE	0	0.009	0.004	37.154	0.115	0.115	0.000	0.000	0.000	0.000
22	A	280	LEU	0	0.014	-0.009	39.292	0.153	0.153	0.000	0.000	0.000	0.000
23	A	281	GLN	0	-0.026	-0.006	41.874	0.047	0.047	0.000	0.000	0.000	0.000
24	A	282	LEU	0	-0.017	0.002	39.714	0.158	0.158	0.000	0.000	0.000	0.000
25	A	283	ALA	0	0.057	0.037	41.874	0.093	0.093	0.000	0.000	0.000	0.000
26	A	284	GLU	-1	-0.934	-0.941	43.995	-6.465	-6.465	0.000	0.000	0.000	0.000
27	A	285	SER	0	-0.001	-0.009	47.131	0.048	0.048	0.000	0.000	0.000	0.000
28	A	286	ASN	0	-0.026	-0.012	45.253	0.294	0.294	0.000	0.000	0.000	0.000
29	A	287	THR	0	0.013	-0.008	44.742	0.000	0.000	0.000	0.000	0.000	0.000
30	A	288	VAL	0	-0.039	-0.030	46.874	0.048	0.048	0.000	0.000	0.000	0.000
31	A	289	ARG	1	0.885	0.951	50.084	6.398	6.398	0.000	0.000	0.000	0.000
32	A	290	GLY	0	-0.041	-0.010	48.434	0.054	0.054	0.000	0.000	0.000	0.000
33	A	291	ILE	0	-0.056	-0.030	46.106	-0.035	-0.035	0.000	0.000	0.000	0.000
34	A	292	GLU	-1	-0.855	-0.936	40.123	-8.206	-8.206	0.000	0.000	0.000	0.000
35	A	293	THR	0	-0.025	-0.031	40.863	0.216	0.216	0.000	0.000	0.000	0.000
36	A	294	CYS	0	-0.024	-0.024	36.410	-0.220	-0.220	0.000	0.000	0.000	0.000
37	A	295	GLY	0	0.058	0.023	35.775	0.228	0.228	0.000	0.000	0.000	0.000
38	A	296	ILE	0	-0.010	-0.008	30.513	-0.315	-0.315	0.000	0.000	0.000	0.000
39	A	297	LEU	0	-0.021	-0.006	28.469	0.155	0.155	0.000	0.000	0.000	0.000
40	A	298	CYS	0	0.023	0.010	28.495	-0.396	-0.396	0.000	0.000	0.000	0.000
41	A	299	GLY	0	0.008	-0.011	27.764	0.254	0.254	0.000	0.000	0.000	0.000
42	A	300	LYS	1	1.009	1.026	24.965	11.944	11.944	0.000	0.000	0.000	0.000
43	A	301	LEU	0	0.022	0.008	17.518	-0.370	-0.370	0.000	0.000	0.000	0.000
44	A	302	THR	0	-0.030	-0.022	21.103	0.585	0.585	0.000	0.000	0.000	0.000
45	A	303	HIS	0	0.032	0.005	18.578	-0.638	-0.638	0.000	0.000	0.000	0.000
46	A	304	ASN	0	-0.024	-0.014	12.071	-0.469	-0.469	0.000	0.000	0.000	0.000
47	A	305	GLU	-1	-0.918	-0.944	16.114	-16.416	-16.416	0.000	0.000	0.000	0.000
48	A	306	PHE	0	0.020	0.000	17.225	0.463	0.463	0.000	0.000	0.000	0.000
49	A	307	THR	0	-0.081	-0.043	21.414	0.267	0.267	0.000	0.000	0.000	0.000
50	A	308	ILE	0	0.025	0.022	25.110	0.203	0.203	0.000	0.000	0.000	0.000
51	A	309	THR	0	-0.010	-0.012	27.958	0.255	0.255	0.000	0.000	0.000	0.000
52	A	310	HIS	1	0.850	0.918	31.083	9.916	9.916	0.000	0.000	0.000	0.000
53	A	311	VAL	0	0.021	0.023	32.188	-0.309	-0.309	0.000	0.000	0.000	0.000
54	A	312	ILE	0	0.005	0.004	33.499	0.275	0.275	0.000	0.000	0.000	0.000
55	A	313	VAL	0	0.009	0.004	36.190	-0.191	-0.191	0.000	0.000	0.000	0.000
56	A	314	PRO	0	0.012	0.013	37.138	0.157	0.157	0.000	0.000	0.000	0.000
57	A	315	LYS	1	0.877	0.922	39.797	7.310	7.310	0.000	0.000	0.000	0.000
58	A	316	GLN	0	-0.008	-0.023	39.931	-0.231	-0.231	0.000	0.000	0.000	0.000
59	A	317	SER	0	0.023	0.013	43.148	0.253	0.253	0.000	0.000	0.000	0.000
60	A	318	ALA	0	-0.032	-0.025	43.290	-0.220	-0.220	0.000	0.000	0.000	0.000
61	A	319	GLY	0	0.013	0.019	44.385	0.221	0.221	0.000	0.000	0.000	0.000
62	A	320	PRO	0	-0.042	-0.025	45.269	-0.074	-0.074	0.000	0.000	0.000	0.000
63	A	321	ASP	-1	-0.959	-0.990	42.387	-7.424	-7.424	0.000	0.000	0.000	0.000
64	A	322	TYR	0	-0.023	-0.002	40.232	-0.151	-0.151	0.000	0.000	0.000	0.000
65	A	323	CYS	0	-0.040	-0.018	38.723	0.201	0.201	0.000	0.000	0.000	0.000
66	A	324	ASP	-1	-0.903	-0.948	39.105	-7.999	-7.999	0.000	0.000	0.000	0.000
67	A	325	MET	0	-0.067	-0.039	34.624	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	326	GLU	-1	-0.878	-0.919	39.545	-7.147	-7.147	0.000	0.000	0.000	0.000
69	A	327	ASN	0	-0.006	-0.002	40.948	-0.060	-0.060	0.000	0.000	0.000	0.000
70	A	328	VAL	0	0.024	0.012	36.090	-0.129	-0.129	0.000	0.000	0.000	0.000
71	A	329	GLU	-1	-0.862	-0.949	36.859	-8.112	-8.112	0.000	0.000	0.000	0.000
72	A	330	GLU	-1	-0.862	-0.907	38.563	-7.511	-7.511	0.000	0.000	0.000	0.000
73	A	331	LEU	0	0.003	0.008	33.543	-0.067	-0.067	0.000	0.000	0.000	0.000
74	A	332	PHE	0	-0.011	-0.018	32.073	-0.233	-0.233	0.000	0.000	0.000	0.000
75	A	333	ASN	0	0.013	0.018	34.680	-0.170	-0.170	0.000	0.000	0.000	0.000
76	A	334	VAL	0	-0.051	-0.030	36.572	0.009	0.009	0.000	0.000	0.000	0.000
77	A	335	GLN	0	-0.039	-0.041	29.809	0.047	0.047	0.000	0.000	0.000	0.000
78	A	336	ASP	-1	-0.937	-0.951	32.724	-9.485	-9.485	0.000	0.000	0.000	0.000
79	A	337	GLN	0	0.009	-0.012	33.908	0.112	0.112	0.000	0.000	0.000	0.000
80	A	338	HIS	0	-0.055	-0.036	34.342	0.035	0.035	0.000	0.000	0.000	0.000
81	A	339	ASP	-1	-0.962	-0.962	29.087	-11.192	-11.192	0.000	0.000	0.000	0.000
82	A	340	LEU	0	-0.081	-0.028	29.157	-0.286	-0.286	0.000	0.000	0.000	0.000
83	A	341	LEU	0	0.001	-0.001	22.484	-0.068	-0.068	0.000	0.000	0.000	0.000
84	A	342	THR	0	0.020	-0.008	26.361	0.195	0.195	0.000	0.000	0.000	0.000
85	A	343	LEU	0	-0.043	-0.028	22.624	-0.601	-0.601	0.000	0.000	0.000	0.000
86	A	344	GLY	0	0.009	-0.008	24.705	-0.409	-0.409	0.000	0.000	0.000	0.000
87	A	345	TRP	0	-0.043	-0.010	27.039	0.391	0.391	0.000	0.000	0.000	0.000
88	A	346	ILE	0	-0.019	-0.010	30.645	-0.241	-0.241	0.000	0.000	0.000	0.000
89	A	347	HIS	0	0.027	0.020	33.420	0.265	0.265	0.000	0.000	0.000	0.000
90	A	348	THR	0	0.004	0.007	36.697	-0.132	-0.132	0.000	0.000	0.000	0.000
91	A	349	HIS	1	0.849	0.940	36.770	8.643	8.643	0.000	0.000	0.000	0.000
92	A	350	PRO	0	0.014	0.015	40.764	0.035	0.035	0.000	0.000	0.000	0.000
93	A	351	THR	0	-0.001	-0.021	44.391	0.033	0.033	0.000	0.000	0.000	0.000
94	A	352	GLN	0	0.014	0.008	41.590	0.056	0.056	0.000	0.000	0.000	0.000
95	A	353	THR	0	0.055	0.016	38.857	-0.016	-0.016	0.000	0.000	0.000	0.000
96	A	354	ALA	0	0.055	0.043	34.628	-0.051	-0.051	0.000	0.000	0.000	0.000
97	A	355	PHE	0	-0.076	-0.047	33.537	-0.190	-0.190	0.000	0.000	0.000	0.000
98	A	356	LEU	0	-0.002	0.003	28.712	0.002	0.002	0.000	0.000	0.000	0.000
99	A	357	SER	0	0.039	0.001	33.182	0.008	0.008	0.000	0.000	0.000	0.000
100	A	358	SER	0	0.001	-0.027	34.101	-0.230	-0.230	0.000	0.000	0.000	0.000
101	A	359	VAL	0	0.039	0.032	34.166	-0.241	-0.241	0.000	0.000	0.000	0.000
102	A	360	ASP	-1	-0.729	-0.839	33.069	-9.339	-9.339	0.000	0.000	0.000	0.000
103	A	361	LEU	0	-0.037	-0.019	29.143	-0.425	-0.425	0.000	0.000	0.000	0.000
104	A	362	HIS	1	0.823	0.890	29.144	9.616	9.616	0.000	0.000	0.000	0.000
105	A	363	THR	0	0.009	0.015	30.068	-0.177	-0.177	0.000	0.000	0.000	0.000
106	A	364	HIS	0	0.003	0.013	24.040	0.150	0.150	0.000	0.000	0.000	0.000
107	A	365	CYS	0	-0.055	-0.017	24.892	-0.555	-0.555	0.000	0.000	0.000	0.000
108	A	366	SER	0	-0.038	-0.030	24.802	-0.443	-0.443	0.000	0.000	0.000	0.000
109	A	367	TYR	0	0.046	0.018	25.347	-0.307	-0.307	0.000	0.000	0.000	0.000
110	A	368	GLN	0	0.022	-0.002	19.895	0.154	0.154	0.000	0.000	0.000	0.000
111	A	369	LEU	0	-0.033	-0.028	20.236	-0.870	-0.870	0.000	0.000	0.000	0.000
112	A	370	MET	0	-0.037	0.003	20.347	-0.584	-0.584	0.000	0.000	0.000	0.000
113	A	371	LEU	0	-0.009	0.001	18.148	-0.548	-0.548	0.000	0.000	0.000	0.000
114	A	372	PRO	0	0.023	0.015	15.196	0.513	0.513	0.000	0.000	0.000	0.000
115	A	373	GLU	-1	-0.774	-0.863	14.935	-20.170	-20.170	0.000	0.000	0.000	0.000
116	A	374	ALA	0	0.020	0.034	18.881	0.695	0.695	0.000	0.000	0.000	0.000
117	A	375	ILE	0	-0.058	-0.041	22.551	-0.080	-0.080	0.000	0.000	0.000	0.000
118	A	376	ALA	0	0.027	0.016	25.331	0.299	0.299	0.000	0.000	0.000	0.000
119	A	377	ILE	0	-0.031	-0.024	28.893	-0.029	-0.029	0.000	0.000	0.000	0.000
120	A	378	VAL	0	-0.009	-0.003	31.403	0.204	0.204	0.000	0.000	0.000	0.000
121	A	379	CYS	0	0.020	0.019	34.611	0.004	0.004	0.000	0.000	0.000	0.000
122	A	380	SER	0	0.035	0.011	37.563	0.169	0.169	0.000	0.000	0.000	0.000
123	A	381	PRO	0	0.032	0.022	40.173	0.077	0.077	0.000	0.000	0.000	0.000
124	A	382	LYS	1	0.914	0.971	43.142	6.839	6.839	0.000	0.000	0.000	0.000
125	A	383	HIS	0	-0.073	-0.050	41.600	0.117	0.117	0.000	0.000	0.000	0.000
126	A	384	LYS	1	0.891	0.947	42.292	6.864	6.864	0.000	0.000	0.000	0.000
127	A	385	ASP	-1	-0.838	-0.900	36.596	-9.003	-9.003	0.000	0.000	0.000	0.000
128	A	386	THR	0	-0.060	-0.057	33.286	0.107	0.107	0.000	0.000	0.000	0.000
129	A	387	GLY	0	0.016	0.025	32.207	-0.195	-0.195	0.000	0.000	0.000	0.000
130	A	388	ILE	0	0.044	0.008	26.693	0.004	0.004	0.000	0.000	0.000	0.000
131	A	389	PHE	0	-0.007	0.000	26.877	-0.411	-0.411	0.000	0.000	0.000	0.000
132	A	390	ARG	1	0.940	0.982	20.013	15.081	15.081	0.000	0.000	0.000	0.000
133	A	391	LEU	0	0.017	0.001	23.423	0.330	0.330	0.000	0.000	0.000	0.000
134	A	392	THR	0	-0.058	-0.042	21.391	-0.893	-0.893	0.000	0.000	0.000	0.000
135	A	393	ASN	0	0.050	0.007	16.001	0.275	0.275	0.000	0.000	0.000	0.000
136	A	394	ALA	0	0.022	0.024	20.206	0.129	0.129	0.000	0.000	0.000	0.000
137	A	395	GLY	0	0.037	0.016	23.619	0.419	0.419	0.000	0.000	0.000	0.000
138	A	396	MET	0	-0.005	0.002	20.222	0.565	0.565	0.000	0.000	0.000	0.000
139	A	397	LEU	0	0.013	0.036	22.321	0.166	0.166	0.000	0.000	0.000	0.000
140	A	398	GLU	-1	-0.735	-0.828	23.821	-10.090	-10.090	0.000	0.000	0.000	0.000
141	A	399	VAL	0	-0.029	-0.030	27.006	0.484	0.484	0.000	0.000	0.000	0.000
142	A	400	SER	0	-0.006	-0.021	24.267	0.355	0.355	0.000	0.000	0.000	0.000
143	A	401	ALA	0	-0.013	0.004	26.947	0.304	0.304	0.000	0.000	0.000	0.000
144	A	402	CYS	0	-0.098	-0.026	28.503	0.636	0.636	0.000	0.000	0.000	0.000
145	A	403	LYS	1	1.010	0.998	31.713	9.277	9.277	0.000	0.000	0.000	0.000
146	A	404	LYS	1	0.932	0.978	33.658	8.583	8.583	0.000	0.000	0.000	0.000
147	A	405	LYS	1	0.913	0.945	33.987	9.026	9.026	0.000	0.000	0.000	0.000
148	A	406	GLY	0	0.094	0.059	37.994	0.181	0.181	0.000	0.000	0.000	0.000
149	A	407	PHE	0	0.031	0.018	38.363	-0.281	-0.281	0.000	0.000	0.000	0.000
150	A	408	HIS	0	-0.054	-0.040	35.318	-0.082	-0.082	0.000	0.000	0.000	0.000
151	A	409	PRO	0	-0.003	-0.004	37.873	-0.158	-0.158	0.000	0.000	0.000	0.000
152	A	410	HIS	0	-0.012	-0.023	31.056	-0.018	-0.018	0.000	0.000	0.000	0.000
153	A	411	THR	0	-0.077	-0.069	30.350	0.235	0.235	0.000	0.000	0.000	0.000
154	A	412	LYS	1	0.937	0.946	32.040	8.636	8.636	0.000	0.000	0.000	0.000
155	A	413	GLU	-1	-0.905	-0.934	29.584	-10.847	-10.847	0.000	0.000	0.000	0.000
156	A	414	PRO	0	0.033	0.017	25.551	0.107	0.107	0.000	0.000	0.000	0.000
157	A	415	ARG	1	0.955	0.979	27.706	10.940	10.940	0.000	0.000	0.000	0.000
158	A	416	LEU	0	0.018	0.031	26.017	-0.597	-0.597	0.000	0.000	0.000	0.000
159	A	417	PHE	0	0.002	0.006	25.912	-0.372	-0.372	0.000	0.000	0.000	0.000
160	A	418	SER	0	-0.052	-0.038	23.444	-0.017	-0.017	0.000	0.000	0.000	0.000
161	A	419	ILE	0	0.046	0.032	25.221	0.002	0.002	0.000	0.000	0.000	0.000
162	A	420	CYS	0	-0.051	-0.012	22.659	-0.705	-0.705	0.000	0.000	0.000	0.000
163	A	421	LYS	1	0.924	0.955	16.547	18.479	18.479	0.000	0.000	0.000	0.000
164	A	422	HIS	0	0.009	-0.005	17.943	-0.538	-0.538	0.000	0.000	0.000	0.000
165	A	423	VAL	0	0.023	0.020	19.628	-0.082	-0.082	0.000	0.000	0.000	0.000
166	A	424	LEU	0	-0.009	-0.005	22.843	0.173	0.173	0.000	0.000	0.000	0.000
167	A	425	VAL	0	0.034	0.012	24.598	0.158	0.158	0.000	0.000	0.000	0.000
168	A	426	LYS	1	0.925	0.959	26.330	11.627	11.627	0.000	0.000	0.000	0.000
169	A	427	ASP	-1	-0.849	-0.901	30.271	-8.766	-8.766	0.000	0.000	0.000	0.000
170	A	428	ILE	0	-0.044	-0.027	29.137	-0.073	-0.073	0.000	0.000	0.000	0.000
171	A	429	LYS	1	0.940	0.965	33.467	8.384	8.384	0.000	0.000	0.000	0.000
172	A	430	ILE	0	0.032	0.031	32.885	-0.260	-0.260	0.000	0.000	0.000	0.000
173	A	431	ILE	0	-0.072	-0.037	35.143	0.363	0.363	0.000	0.000	0.000	0.000
174	A	432	VAL	0	0.043	0.017	36.286	-0.235	-0.235	0.000	0.000	0.000	0.000
175	A	433	LEU	0	-0.042	-0.019	36.220	0.128	0.128	0.000	0.000	0.000	0.000
176	A	434	ASP	-1	-0.767	-0.870	39.385	-7.583	-7.583	0.000	0.000	0.000	0.000
177	A	435	LEU	0	-0.037	-0.011	38.815	0.085	0.085	0.000	0.000	0.000	0.000
178	A	436	ARG	0	-0.112	-0.068	42.975	0.551	0.551	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:259:GLY)