FMO DATABASE

FMODB ID: 5519Z

Calculation Name: 4OCM-B-Xray547

Preferred Name:

Target Type:

Ligand Name: zinc ion | potassium ion

Ligand 3-letter code: ZN | K

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4OCM

Chain ID: B

ChEMBL ID:

UniProt ID: P43588

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1846736.346316
FMO2-HF: Nuclear repulsion	1775128.06481
FMO2-HF: Total energy	-71608.281506
FMO2-MP2: Total energy	-71811.128463

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:23:THR)

Summations of interaction energy for fragment #1(A:23:THR)

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.
-126.489	-117.764	3.3	-5.165	-6.859	-0.063

Interaction energy analysis for fragmet #1(A:23:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.817 / q_NPA : 0.903

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	25	GLU	0	0.026	-0.015	2.561	-8.230	-5.048	0.873	-1.741	-2.314	-0.019
4	A	26	THR	0	-0.061	-0.031	4.038	4.202	4.297	-0.001	-0.008	-0.086	0.000
39	A	61	TYR	0	-0.074	-0.053	2.756	-19.771	-14.429	2.429	-3.411	-4.360	-0.044
40	A	62	THR	0	-0.013	-0.004	4.919	-1.382	-1.276	-0.001	-0.005	-0.099	0.000
5	A	27	VAL	0	0.030	0.022	6.505	0.911	0.911	0.000	0.000	0.000	0.000
6	A	28	TYR	0	0.002	-0.003	6.195	-0.010	-0.010	0.000	0.000	0.000	0.000
7	A	29	ILE	0	-0.020	-0.009	11.528	1.277	1.277	0.000	0.000	0.000	0.000
8	A	30	SER	0	0.002	-0.019	15.243	0.230	0.230	0.000	0.000	0.000	0.000
9	A	31	SER	0	0.003	-0.034	18.084	0.167	0.167	0.000	0.000	0.000	0.000
10	A	32	ILE	0	-0.026	-0.015	21.084	0.421	0.421	0.000	0.000	0.000	0.000
11	A	33	ALA	0	0.028	0.033	19.268	0.435	0.435	0.000	0.000	0.000	0.000
12	A	34	LEU	0	0.032	0.019	18.894	0.370	0.370	0.000	0.000	0.000	0.000
13	A	35	LEU	0	-0.006	-0.013	21.064	0.452	0.452	0.000	0.000	0.000	0.000
14	A	36	LYS	1	0.807	0.896	24.553	11.786	11.786	0.000	0.000	0.000	0.000
15	A	37	MET	0	0.016	0.025	18.595	0.307	0.307	0.000	0.000	0.000	0.000
16	A	38	LEU	0	-0.001	0.004	22.806	0.377	0.377	0.000	0.000	0.000	0.000
17	A	39	LYS	1	0.929	0.967	25.849	9.617	9.617	0.000	0.000	0.000	0.000
18	A	40	HIS	0	0.013	0.019	27.816	0.073	0.073	0.000	0.000	0.000	0.000
19	A	41	GLY	0	0.060	0.025	27.492	0.255	0.255	0.000	0.000	0.000	0.000
20	A	42	ARG	1	0.903	0.933	28.455	9.249	9.249	0.000	0.000	0.000	0.000
21	A	43	ALA	0	-0.053	-0.025	30.924	0.313	0.313	0.000	0.000	0.000	0.000
22	A	44	GLY	0	0.031	0.022	32.217	0.258	0.258	0.000	0.000	0.000	0.000
23	A	45	VAL	0	-0.046	0.003	32.038	0.119	0.119	0.000	0.000	0.000	0.000
24	A	46	PRO	0	-0.026	-0.027	34.316	0.200	0.200	0.000	0.000	0.000	0.000
25	A	47	MET	0	0.000	-0.003	34.591	-0.066	-0.066	0.000	0.000	0.000	0.000
26	A	48	GLU	-1	-0.905	-0.959	29.718	-10.626	-10.626	0.000	0.000	0.000	0.000
27	A	49	VAL	0	-0.064	-0.032	28.636	0.275	0.275	0.000	0.000	0.000	0.000
28	A	50	MET	0	0.007	0.007	26.030	-0.415	-0.415	0.000	0.000	0.000	0.000
29	A	51	GLY	0	0.023	0.000	25.504	0.495	0.495	0.000	0.000	0.000	0.000
30	A	52	LEU	0	0.015	0.024	23.647	-0.519	-0.519	0.000	0.000	0.000	0.000
31	A	53	MET	0	-0.057	-0.028	16.591	0.147	0.147	0.000	0.000	0.000	0.000
32	A	54	LEU	0	-0.004	-0.001	20.603	-0.099	-0.099	0.000	0.000	0.000	0.000
33	A	55	GLY	0	-0.031	-0.040	17.522	-0.258	-0.258	0.000	0.000	0.000	0.000
34	A	56	GLU	-1	-0.882	-0.928	14.058	-17.584	-17.584	0.000	0.000	0.000	0.000
35	A	57	PHE	0	0.023	0.010	12.546	-0.584	-0.584	0.000	0.000	0.000	0.000
36	A	58	VAL	0	0.003	-0.011	9.517	0.979	0.979	0.000	0.000	0.000	0.000
37	A	59	ASP	-1	-0.875	-0.928	5.372	-39.253	-39.253	0.000	0.000	0.000	0.000
38	A	60	ASP	-1	-0.872	-0.919	6.523	-30.565	-30.565	0.000	0.000	0.000	0.000
41	A	63	VAL	0	0.041	0.039	7.431	2.700	2.700	0.000	0.000	0.000	0.000
42	A	64	ASN	0	-0.060	-0.032	10.828	-1.263	-1.263	0.000	0.000	0.000	0.000
43	A	65	VAL	0	0.026	0.000	13.200	1.155	1.155	0.000	0.000	0.000	0.000
44	A	66	VAL	0	0.011	-0.003	16.088	0.303	0.303	0.000	0.000	0.000	0.000
45	A	67	ASP	-1	-0.774	-0.851	18.667	-11.300	-11.300	0.000	0.000	0.000	0.000
46	A	68	VAL	0	-0.018	-0.002	21.239	-0.422	-0.422	0.000	0.000	0.000	0.000
47	A	69	PHE	0	-0.005	-0.009	23.642	0.450	0.450	0.000	0.000	0.000	0.000
48	A	70	ALA	0	0.007	0.012	26.829	-0.258	-0.258	0.000	0.000	0.000	0.000
49	A	71	MET	0	0.015	0.018	28.803	0.168	0.168	0.000	0.000	0.000	0.000
50	A	72	PRO	0	-0.023	-0.009	31.109	0.104	0.104	0.000	0.000	0.000	0.000
51	A	73	GLN	0	-0.015	-0.009	31.221	-0.218	-0.218	0.000	0.000	0.000	0.000
52	A	74	SER	0	-0.014	-0.013	34.815	0.056	0.056	0.000	0.000	0.000	0.000
53	A	75	GLY	0	0.020	0.026	35.681	0.186	0.186	0.000	0.000	0.000	0.000
54	A	76	THR	0	-0.028	-0.051	34.872	-0.169	-0.169	0.000	0.000	0.000	0.000
55	A	77	GLY	0	-0.017	-0.001	34.124	-0.184	-0.184	0.000	0.000	0.000	0.000
56	A	78	VAL	0	-0.014	-0.012	27.190	-0.137	-0.137	0.000	0.000	0.000	0.000
57	A	79	SER	0	0.021	0.008	30.074	-0.044	-0.044	0.000	0.000	0.000	0.000
58	A	80	VAL	0	0.041	0.000	28.572	-0.073	-0.073	0.000	0.000	0.000	0.000
59	A	81	GLU	-1	-0.886	-0.910	30.688	-8.337	-8.337	0.000	0.000	0.000	0.000
60	A	82	ALA	0	-0.034	-0.006	31.182	0.213	0.213	0.000	0.000	0.000	0.000
61	A	83	VAL	0	-0.040	-0.025	28.060	-0.122	-0.122	0.000	0.000	0.000	0.000
62	A	84	ASP	-1	-0.823	-0.914	30.999	-8.470	-8.470	0.000	0.000	0.000	0.000
63	A	85	ASP	-1	-0.849	-0.938	32.425	-9.624	-9.624	0.000	0.000	0.000	0.000
64	A	86	VAL	0	0.016	0.009	33.489	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	87	PHE	0	-0.067	-0.034	31.990	0.080	0.080	0.000	0.000	0.000	0.000
66	A	88	GLN	0	-0.023	-0.015	28.029	-0.474	-0.474	0.000	0.000	0.000	0.000
67	A	89	ALA	0	0.001	0.006	31.457	-0.126	-0.126	0.000	0.000	0.000	0.000
68	A	90	LYS	1	0.954	0.976	33.259	7.878	7.878	0.000	0.000	0.000	0.000
69	A	91	MET	0	-0.030	-0.011	30.272	0.088	0.088	0.000	0.000	0.000	0.000
70	A	92	MET	0	-0.003	-0.008	26.382	-0.209	-0.209	0.000	0.000	0.000	0.000
71	A	93	ASP	-1	-0.909	-0.947	30.408	-8.835	-8.835	0.000	0.000	0.000	0.000
72	A	94	MET	0	-0.018	-0.014	33.322	0.087	0.087	0.000	0.000	0.000	0.000
73	A	95	LEU	0	-0.022	-0.008	27.512	-0.023	-0.023	0.000	0.000	0.000	0.000
74	A	96	LYS	1	0.872	0.949	29.176	10.107	10.107	0.000	0.000	0.000	0.000
75	A	97	GLN	0	-0.045	-0.033	30.401	0.008	0.008	0.000	0.000	0.000	0.000
76	A	98	THR	0	-0.093	-0.046	31.871	0.109	0.109	0.000	0.000	0.000	0.000
77	A	99	GLY	0	0.001	0.006	29.083	-0.095	-0.095	0.000	0.000	0.000	0.000
78	A	100	ARG	1	0.748	0.864	23.509	11.689	11.689	0.000	0.000	0.000	0.000
79	A	101	ASP	-1	-0.820	-0.913	25.796	-10.840	-10.840	0.000	0.000	0.000	0.000
80	A	102	GLN	0	-0.025	-0.006	20.475	-0.238	-0.238	0.000	0.000	0.000	0.000
81	A	103	MET	0	0.029	0.028	19.565	0.311	0.311	0.000	0.000	0.000	0.000
82	A	104	VAL	0	0.030	-0.001	20.704	-0.422	-0.422	0.000	0.000	0.000	0.000
83	A	105	VAL	0	-0.008	0.009	15.956	-0.137	-0.137	0.000	0.000	0.000	0.000
84	A	106	GLY	0	0.037	0.013	16.949	-0.970	-0.970	0.000	0.000	0.000	0.000
85	A	107	TRP	0	-0.084	-0.026	19.329	1.075	1.075	0.000	0.000	0.000	0.000
86	A	108	TYR	0	0.010	-0.005	20.163	-0.682	-0.682	0.000	0.000	0.000	0.000
87	A	109	HIS	1	0.860	0.917	21.968	13.219	13.219	0.000	0.000	0.000	0.000
88	A	110	SER	0	0.005	-0.001	23.817	-0.427	-0.427	0.000	0.000	0.000	0.000
89	A	111	HIS	1	0.908	0.962	24.520	12.246	12.246	0.000	0.000	0.000	0.000
90	A	112	PRO	0	-0.063	-0.027	27.718	-0.218	-0.218	0.000	0.000	0.000	0.000
91	A	113	GLY	0	-0.010	0.001	29.279	0.277	0.277	0.000	0.000	0.000	0.000
92	A	114	PHE	0	-0.027	-0.004	27.964	0.047	0.047	0.000	0.000	0.000	0.000
93	A	115	GLY	0	0.024	0.006	24.546	-0.216	-0.216	0.000	0.000	0.000	0.000
94	A	116	CYS	0	-0.075	-0.015	19.626	0.218	0.218	0.000	0.000	0.000	0.000
95	A	117	TRP	0	0.007	0.000	20.879	-0.309	-0.309	0.000	0.000	0.000	0.000
96	A	118	LEU	0	0.022	0.018	19.447	0.475	0.475	0.000	0.000	0.000	0.000
97	A	119	SER	0	0.029	0.009	23.018	0.150	0.150	0.000	0.000	0.000	0.000
98	A	120	SER	0	0.037	0.002	25.898	-0.332	-0.332	0.000	0.000	0.000	0.000
99	A	121	VAL	0	0.037	0.021	28.165	-0.082	-0.082	0.000	0.000	0.000	0.000
100	A	122	ASP	-1	-0.778	-0.875	23.847	-12.250	-12.250	0.000	0.000	0.000	0.000
101	A	123	VAL	0	0.033	0.012	22.583	-0.343	-0.343	0.000	0.000	0.000	0.000
102	A	124	ASN	0	-0.008	-0.017	24.316	-0.479	-0.479	0.000	0.000	0.000	0.000
103	A	125	THR	0	-0.004	-0.012	25.429	0.220	0.220	0.000	0.000	0.000	0.000
104	A	126	GLN	0	0.015	-0.005	18.059	0.461	0.461	0.000	0.000	0.000	0.000
105	A	127	LYS	1	0.959	0.980	22.338	12.117	12.117	0.000	0.000	0.000	0.000
106	A	128	SER	0	-0.044	-0.006	23.938	0.008	0.008	0.000	0.000	0.000	0.000
107	A	129	PHE	0	0.004	-0.014	21.559	0.118	0.118	0.000	0.000	0.000	0.000
108	A	130	GLU	-1	-0.907	-0.955	18.166	-16.814	-16.814	0.000	0.000	0.000	0.000
109	A	131	GLN	0	-0.053	-0.027	21.113	0.139	0.139	0.000	0.000	0.000	0.000
110	A	132	LEU	0	-0.051	-0.010	23.865	0.211	0.211	0.000	0.000	0.000	0.000
111	A	133	ASN	0	-0.011	-0.029	17.666	-0.785	-0.785	0.000	0.000	0.000	0.000
112	A	134	SER	0	0.048	0.033	16.293	-0.009	-0.009	0.000	0.000	0.000	0.000
113	A	135	ARG	0	0.035	-0.003	10.124	-1.126	-1.126	0.000	0.000	0.000	0.000
114	A	136	ALA	0	-0.026	-0.003	14.789	-0.596	-0.596	0.000	0.000	0.000	0.000
115	A	137	VAL	0	-0.002	0.002	13.075	-0.265	-0.265	0.000	0.000	0.000	0.000
116	A	138	ALA	0	0.018	0.016	16.200	1.141	1.141	0.000	0.000	0.000	0.000
117	A	139	VAL	0	-0.003	-0.018	16.233	-0.597	-0.597	0.000	0.000	0.000	0.000
118	A	140	VAL	0	-0.065	-0.022	18.537	0.948	0.948	0.000	0.000	0.000	0.000
119	A	141	VAL	0	0.040	0.001	20.076	-0.480	-0.480	0.000	0.000	0.000	0.000
120	A	142	ASP	-1	-0.693	-0.836	22.688	-10.583	-10.583	0.000	0.000	0.000	0.000
121	A	143	PRO	0	-0.019	-0.006	25.466	-0.041	-0.041	0.000	0.000	0.000	0.000
122	A	144	ILE	0	-0.021	-0.004	27.619	0.298	0.298	0.000	0.000	0.000	0.000
123	A	145	GLN	0	-0.080	-0.057	25.640	-0.088	-0.088	0.000	0.000	0.000	0.000
124	A	146	SER	0	0.005	-0.015	24.617	-0.250	-0.250	0.000	0.000	0.000	0.000
125	A	147	VAL	0	-0.065	-0.024	26.198	-0.013	-0.013	0.000	0.000	0.000	0.000
126	A	148	LYS	1	0.908	0.955	27.604	10.432	10.432	0.000	0.000	0.000	0.000
127	A	149	GLY	0	0.022	0.024	27.539	0.050	0.050	0.000	0.000	0.000	0.000
128	A	150	LYS	1	0.919	0.961	19.602	14.320	14.320	0.000	0.000	0.000	0.000
129	A	151	VAL	0	0.025	0.008	20.477	0.284	0.284	0.000	0.000	0.000	0.000
130	A	152	VAL	0	-0.051	-0.025	20.676	-0.590	-0.590	0.000	0.000	0.000	0.000
131	A	153	ILE	0	0.008	-0.019	16.958	0.617	0.617	0.000	0.000	0.000	0.000
132	A	154	ASP	-1	-0.848	-0.924	14.610	-20.240	-20.240	0.000	0.000	0.000	0.000
133	A	155	ALA	0	0.001	-0.011	12.839	1.074	1.074	0.000	0.000	0.000	0.000
134	A	156	PHE	0	-0.011	-0.010	13.678	-1.023	-1.023	0.000	0.000	0.000	0.000
135	A	157	ARG	0	0.041	0.088	11.153	-0.644	-0.644	0.000	0.000	0.000	0.000
136	A	158	LEU	0	-0.039	-0.033	15.600	0.533	0.533	0.000	0.000	0.000	0.000
137	A	159	ILE	0	-0.050	-0.023	14.130	-1.040	-1.040	0.000	0.000	0.000	0.000
138	A	160	ASP	-1	-0.920	-0.924	16.897	-13.977	-13.977	0.000	0.000	0.000	0.000
139	A	161	THR	-1	-1.020	-1.026	17.020	-18.848	-18.848	0.000	0.000	0.000	0.000
140	A	178	GLY	0	0.044	0.007	14.660	0.111	0.111	0.000	0.000	0.000	0.000
141	A	179	LEU	0	-0.026	-0.002	11.117	0.333	0.333	0.000	0.000	0.000	0.000
142	A	180	LEU	0	0.051	0.023	10.905	-1.810	-1.810	0.000	0.000	0.000	0.000
143	A	181	ASN	0	-0.009	-0.005	8.854	1.055	1.055	0.000	0.000	0.000	0.000
144	A	182	LYS	1	1.000	0.994	10.743	15.688	15.688	0.000	0.000	0.000	0.000
145	A	183	ALA	0	0.031	0.019	11.896	0.631	0.631	0.000	0.000	0.000	0.000
146	A	184	ASN	0	0.048	0.015	6.461	0.943	0.943	0.000	0.000	0.000	0.000
147	A	185	ILE	0	0.045	0.031	10.586	0.422	0.422	0.000	0.000	0.000	0.000
148	A	186	GLN	0	-0.011	-0.019	13.457	0.704	0.704	0.000	0.000	0.000	0.000
149	A	187	ALA	0	0.000	0.002	12.309	1.031	1.031	0.000	0.000	0.000	0.000
150	A	188	LEU	0	0.056	0.032	10.705	0.705	0.705	0.000	0.000	0.000	0.000
151	A	189	ILE	0	-0.003	0.003	14.360	1.059	1.059	0.000	0.000	0.000	0.000
152	A	190	HIS	0	-0.042	-0.037	17.645	0.868	0.868	0.000	0.000	0.000	0.000
153	A	191	GLY	0	0.016	0.017	16.710	0.712	0.712	0.000	0.000	0.000	0.000
154	A	192	LEU	0	0.041	0.009	17.107	0.808	0.808	0.000	0.000	0.000	0.000
155	A	193	ASN	0	-0.082	-0.033	19.363	1.057	1.057	0.000	0.000	0.000	0.000
156	A	194	ARG	1	0.845	0.933	18.446	16.967	16.967	0.000	0.000	0.000	0.000
157	A	195	HIS	0	0.009	0.005	20.765	0.053	0.053	0.000	0.000	0.000	0.000
158	A	196	TYR	0	0.011	0.017	17.972	-0.229	-0.229	0.000	0.000	0.000	0.000
159	A	197	TYR	-1	-0.936	-0.976	10.452	-25.858	-25.858	0.000	0.000	0.000	0.000
160	A	198	SER	0	-0.024	-0.013	13.305	0.750	0.750	0.000	0.000	0.000	0.000
161	A	199	LEU	0	-0.010	0.002	9.226	-2.267	-2.267	0.000	0.000	0.000	0.000
162	A	200	ASN	0	-0.052	-0.035	5.844	2.703	2.703	0.000	0.000	0.000	0.000
163	A	201	ILE	0	0.003	0.009	8.789	0.272	0.272	0.000	0.000	0.000	0.000
164	A	202	ASP	-1	-0.891	-0.937	9.129	-24.624	-24.624	0.000	0.000	0.000	0.000
165	A	203	TYR	0	-0.051	-0.033	11.137	0.970	0.970	0.000	0.000	0.000	0.000
166	A	204	HIS	0	0.030	0.023	13.663	-0.530	-0.530	0.000	0.000	0.000	0.000
167	A	205	LYS	1	0.931	0.948	15.091	15.535	15.535	0.000	0.000	0.000	0.000
168	A	206	THR	0	0.003	-0.015	18.079	-0.011	-0.011	0.000	0.000	0.000	0.000
169	A	207	ALA	0	0.023	0.010	20.088	0.326	0.326	0.000	0.000	0.000	0.000
170	A	208	LYS	1	0.917	0.955	22.293	11.431	11.431	0.000	0.000	0.000	0.000
171	A	209	GLU	-1	-0.691	-0.814	21.068	-13.163	-13.163	0.000	0.000	0.000	0.000
172	A	210	THR	0	-0.031	-0.017	21.311	0.026	0.026	0.000	0.000	0.000	0.000
173	A	211	LYS	1	0.974	0.983	23.682	11.079	11.079	0.000	0.000	0.000	0.000
174	A	212	MET	0	-0.003	0.011	27.099	0.388	0.388	0.000	0.000	0.000	0.000
175	A	213	LEU	0	0.022	-0.001	23.014	0.229	0.229	0.000	0.000	0.000	0.000
176	A	214	MET	0	-0.054	-0.032	24.381	0.178	0.178	0.000	0.000	0.000	0.000
177	A	215	ASN	0	-0.060	-0.029	28.689	0.485	0.485	0.000	0.000	0.000	0.000
178	A	216	LEU	0	-0.052	-0.017	28.859	0.248	0.248	0.000	0.000	0.000	0.000
179	A	217	HIS	0	0.013	0.025	28.924	0.661	0.661	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:23:THR)