FMO DATABASE

FMODB ID: G4671

Calculation Name: 3H0N-A-Xray549

Preferred Name:

Target Type:

Ligand Name: acetate ion | glycerol | nickel (ii) ion | zinc ion

Ligand 3-letter code: ACT | GOL | NI | ZN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3H0N

Chain ID: A

ChEMBL ID:

UniProt ID: Q28PN4

Base Structure: X-ray

Registration Date: 2025-10-12

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	184
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1882500.376298
FMO2-HF: Nuclear repulsion	1810280.457016
FMO2-HF: Total energy	-72219.919282
FMO2-MP2: Total energy	-72428.116876

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.
-34.935	-24.531	11.768	-6.142	-16.029	-0.059

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 : 0.813 / q_NPA : 0.914

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	LEU	0	0.044	0.021	2.836	-1.724	1.219	0.748	-1.045	-2.646	-0.010
4	A	4	ASP	-1	-0.821	-0.902	3.899	-25.905	-25.653	0.005	-0.032	-0.225	-0.001
5	A	5	SER	0	-0.102	-0.047	4.153	2.486	2.598	-0.001	-0.011	-0.100	0.000
8	A	8	ARG	1	0.772	0.873	2.527	44.045	45.841	4.586	-1.447	-4.935	-0.013
11	A	11	LEU	0	-0.076	-0.024	2.749	-0.369	0.156	1.316	-0.372	-1.468	-0.004
135	A	135	GLU	-1	-0.793	-0.884	2.752	-54.443	-52.109	1.638	-1.772	-2.200	-0.022
140	A	140	ASN	0	-0.050	-0.030	3.487	0.874	1.284	0.030	-0.134	-0.306	-0.001
157	A	157	PHE	0	0.093	0.042	2.613	-3.429	-2.684	3.242	-0.872	-3.116	-0.009
159	A	159	THR	0	0.026	0.015	3.059	-2.173	-1.139	0.204	-0.306	-0.932	0.002
160	A	160	SER	0	-0.077	-0.042	3.826	-9.926	-9.673	0.000	-0.151	-0.101	-0.001
6	A	6	TYR	0	0.048	0.019	6.800	0.511	0.511	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.812	-0.913	6.134	-28.139	-28.139	0.000	0.000	0.000	0.000
9	A	9	THR	0	0.069	0.022	5.968	0.485	0.485	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.065	0.040	9.295	1.005	1.005	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.770	0.858	6.900	26.609	26.609	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.094	0.049	8.298	0.926	0.926	0.000	0.000	0.000	0.000
14	A	14	SER	0	0.026	-0.011	9.597	1.703	1.703	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.073	-0.036	6.771	0.712	0.712	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.915	-0.956	11.127	-19.744	-19.744	0.000	0.000	0.000	0.000
17	A	17	LEU	0	0.012	0.007	13.515	1.018	1.018	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.033	-0.001	14.126	0.928	0.928	0.000	0.000	0.000	0.000
19	A	19	ASN	0	-0.025	-0.026	13.123	1.581	1.581	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.014	0.009	16.696	0.631	0.631	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.064	0.039	19.411	0.590	0.590	0.000	0.000	0.000	0.000
22	A	22	THR	0	-0.011	-0.005	18.395	0.686	0.686	0.000	0.000	0.000	0.000
23	A	23	PRO	0	0.006	0.006	21.138	-0.162	-0.162	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.041	0.027	22.639	-0.410	-0.410	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.100	-0.048	22.695	0.448	0.448	0.000	0.000	0.000	0.000
26	A	26	ARG	1	1.020	1.011	19.650	12.915	12.915	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.910	0.901	16.744	16.177	16.177	0.000	0.000	0.000	0.000
28	A	28	GLY	0	-0.014	0.004	22.537	0.235	0.235	0.000	0.000	0.000	0.000
29	A	29	THR	0	-0.049	-0.024	25.514	0.630	0.630	0.000	0.000	0.000	0.000
30	A	30	PRO	0	-0.014	-0.019	25.854	-0.388	-0.388	0.000	0.000	0.000	0.000
31	A	31	HIS	0	-0.044	-0.036	22.107	0.146	0.146	0.000	0.000	0.000	0.000
32	A	32	THR	0	0.017	-0.003	25.686	-0.075	-0.075	0.000	0.000	0.000	0.000
33	A	33	GLY	0	-0.002	0.016	23.753	0.085	0.085	0.000	0.000	0.000	0.000
34	A	34	GLY	0	-0.034	-0.016	24.330	0.425	0.425	0.000	0.000	0.000	0.000
35	A	35	CYS	0	-0.064	-0.039	22.541	-0.345	-0.345	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.012	0.010	24.966	0.437	0.437	0.000	0.000	0.000	0.000
37	A	37	ILE	0	0.058	0.029	25.014	-0.492	-0.492	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.891	-0.958	24.890	-10.542	-10.542	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.865	-0.929	21.488	-12.440	-12.440	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.040	-0.022	20.416	-0.764	-0.764	0.000	0.000	0.000	0.000
41	A	41	HIS	0	0.038	0.011	20.557	-0.781	-0.781	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.873	-0.922	18.132	-15.899	-15.899	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.059	-0.021	14.963	-0.908	-0.908	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.016	-0.016	15.633	-1.009	-1.009	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.802	0.895	14.956	17.021	17.021	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.868	-0.926	12.431	-20.020	-20.020	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.843	-0.895	15.882	-14.046	-14.046	0.000	0.000	0.000	0.000
48	A	48	PRO	0	-0.003	-0.013	18.517	0.592	0.592	0.000	0.000	0.000	0.000
49	A	49	ALA	0	-0.013	0.005	21.775	0.602	0.602	0.000	0.000	0.000	0.000
50	A	50	SER	0	0.020	-0.024	20.576	0.469	0.469	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.017	-0.001	20.989	0.437	0.437	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.053	-0.027	23.626	0.437	0.437	0.000	0.000	0.000	0.000
53	A	53	GLN	0	-0.072	-0.040	25.931	0.575	0.575	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.032	0.001	22.294	0.075	0.075	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.032	0.011	26.481	0.324	0.324	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.892	-0.959	28.035	-9.600	-9.600	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.935	-0.964	29.659	-9.672	-9.672	0.000	0.000	0.000	0.000
58	A	58	HIS	0	0.007	-0.008	24.684	-0.495	-0.495	0.000	0.000	0.000	0.000
59	A	59	VAL	0	0.000	0.012	24.967	-0.430	-0.430	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.948	-0.972	25.283	-9.541	-9.541	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.018	0.004	24.902	-0.176	-0.176	0.000	0.000	0.000	0.000
62	A	62	PHE	0	0.030	-0.001	18.615	-0.504	-0.504	0.000	0.000	0.000	0.000
63	A	63	VAL	0	0.013	-0.001	20.790	-0.481	-0.481	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.896	-0.938	22.480	-10.998	-10.998	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.020	-0.009	16.896	-0.301	-0.301	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.019	0.012	17.660	-0.635	-0.635	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.904	0.945	18.155	10.283	10.283	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.031	0.001	19.001	-0.233	-0.233	0.000	0.000	0.000	0.000
69	A	69	LEU	0	0.015	0.002	13.105	-0.400	-0.400	0.000	0.000	0.000	0.000
70	A	70	HIS	0	0.044	0.020	14.237	-1.209	-1.209	0.000	0.000	0.000	0.000
71	A	71	THR	0	-0.050	-0.034	16.105	-0.079	-0.079	0.000	0.000	0.000	0.000
72	A	72	ALA	0	-0.028	-0.013	13.590	-0.016	-0.016	0.000	0.000	0.000	0.000
73	A	73	ILE	0	0.001	-0.010	10.238	-0.717	-0.717	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.892	-0.929	12.626	-14.465	-14.465	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.032	0.019	15.771	-0.087	-0.087	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.052	-0.034	9.392	-0.018	-0.018	0.000	0.000	0.000	0.000
77	A	77	SER	0	-0.063	-0.030	12.872	-0.132	-0.132	0.000	0.000	0.000	0.000
78	A	78	ASN	0	-0.058	-0.033	13.749	0.406	0.406	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.027	-0.011	15.141	0.626	0.626	0.000	0.000	0.000	0.000
80	A	80	GLN	0	-0.019	0.001	16.126	0.383	0.383	0.000	0.000	0.000	0.000
81	A	81	VAL	0	0.013	-0.017	13.490	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	82	ALA	0	0.017	0.016	15.684	-0.068	-0.068	0.000	0.000	0.000	0.000
83	A	83	THR	0	0.028	0.023	18.770	0.301	0.301	0.000	0.000	0.000	0.000
84	A	84	ALA	0	0.045	0.030	13.697	0.188	0.188	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.014	0.004	15.318	-0.065	-0.065	0.000	0.000	0.000	0.000
86	A	86	THR	0	-0.061	-0.037	16.137	0.391	0.391	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.003	0.002	17.493	0.342	0.342	0.000	0.000	0.000	0.000
88	A	88	LEU	0	0.003	0.002	12.022	0.257	0.257	0.000	0.000	0.000	0.000
89	A	89	ASN	0	0.019	-0.006	16.103	-0.176	-0.176	0.000	0.000	0.000	0.000
90	A	90	HIS	0	-0.054	-0.022	18.550	0.439	0.439	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.011	-0.007	16.546	0.379	0.379	0.000	0.000	0.000	0.000
92	A	92	LEU	0	0.001	-0.016	14.513	0.254	0.254	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.903	0.966	18.843	11.816	11.816	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.895	0.966	22.315	11.016	11.016	0.000	0.000	0.000	0.000
95	A	95	HIS	0	0.025	0.018	20.540	0.523	0.523	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.027	0.006	21.868	-0.208	-0.208	0.000	0.000	0.000	0.000
97	A	97	ALA	0	0.059	0.019	17.703	-0.393	-0.393	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.059	-0.026	18.293	-0.523	-0.523	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.017	-0.012	16.766	0.034	0.034	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.827	-0.899	18.778	-11.352	-11.352	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.065	-0.031	18.295	-0.807	-0.807	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.038	0.019	19.768	0.678	0.678	0.000	0.000	0.000	0.000
103	A	103	GLN	0	-0.072	-0.046	19.974	-0.298	-0.298	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.757	-0.861	17.164	-16.217	-16.217	0.000	0.000	0.000	0.000
105	A	105	PRO	0	-0.015	-0.026	20.804	0.321	0.321	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.884	-0.905	19.175	-14.972	-14.972	0.000	0.000	0.000	0.000
107	A	107	GLY	0	-0.005	0.003	22.626	0.164	0.164	0.000	0.000	0.000	0.000
108	A	108	THR	0	-0.080	-0.058	15.943	-0.262	-0.262	0.000	0.000	0.000	0.000
109	A	109	TRP	0	-0.032	-0.009	18.795	0.161	0.161	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.836	0.902	12.911	17.975	17.975	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.006	0.000	13.943	0.854	0.854	0.000	0.000	0.000	0.000
112	A	112	HIS	0	0.081	0.061	14.479	-1.341	-1.341	0.000	0.000	0.000	0.000
113	A	113	HIS	0	-0.009	-0.012	10.922	1.550	1.550	0.000	0.000	0.000	0.000
114	A	114	HIS	1	0.837	0.893	15.680	14.323	14.323	0.000	0.000	0.000	0.000
115	A	115	PRO	0	0.016	0.037	19.274	-0.248	-0.248	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.032	-0.038	21.056	-0.238	-0.238	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.936	-0.955	23.999	-10.464	-10.464	0.000	0.000	0.000	0.000
118	A	118	ALA	0	-0.065	-0.024	22.662	0.226	0.226	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.854	-0.928	24.727	-10.040	-10.040	0.000	0.000	0.000	0.000
120	A	120	LEU	0	0.006	0.021	22.403	-0.501	-0.501	0.000	0.000	0.000	0.000
121	A	121	VAL	0	0.041	0.014	21.649	-0.540	-0.540	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.009	-0.007	20.841	-0.560	-0.560	0.000	0.000	0.000	0.000
123	A	123	MET	0	0.027	0.029	19.081	-0.483	-0.483	0.000	0.000	0.000	0.000
124	A	124	TRP	0	0.029	-0.015	13.686	-1.371	-1.371	0.000	0.000	0.000	0.000
125	A	125	THR	0	-0.031	-0.025	15.950	-0.793	-0.793	0.000	0.000	0.000	0.000
126	A	126	ALA	0	-0.023	-0.004	16.002	-0.630	-0.630	0.000	0.000	0.000	0.000
127	A	127	ILE	0	0.004	0.006	12.647	-1.005	-1.005	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.054	-0.023	11.593	-1.632	-1.632	0.000	0.000	0.000	0.000
129	A	129	ALA	0	-0.012	-0.010	11.164	-1.066	-1.066	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.769	-0.847	10.093	-23.970	-23.970	0.000	0.000	0.000	0.000
131	A	131	GLY	0	0.034	0.020	8.031	-1.211	-1.211	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.037	-0.023	6.871	-2.636	-2.636	0.000	0.000	0.000	0.000
133	A	133	ALA	0	0.011	0.006	8.555	-0.552	-0.552	0.000	0.000	0.000	0.000
134	A	134	ARG	1	0.720	0.815	5.568	28.183	28.183	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.037	-0.008	5.695	0.212	0.212	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.012	0.014	9.298	0.518	0.518	0.000	0.000	0.000	0.000
138	A	138	HIS	0	-0.063	-0.045	5.424	-2.696	-2.696	0.000	0.000	0.000	0.000
139	A	139	GLN	0	-0.050	-0.026	7.407	-1.001	-1.001	0.000	0.000	0.000	0.000
141	A	141	VAL	0	0.039	0.021	6.585	-0.342	-0.342	0.000	0.000	0.000	0.000
142	A	142	ARG	1	0.975	0.972	9.243	18.459	18.459	0.000	0.000	0.000	0.000
143	A	143	ARG	1	0.809	0.911	4.805	40.641	40.641	0.000	0.000	0.000	0.000
144	A	144	PHE	0	0.027	0.020	6.151	-1.448	-1.448	0.000	0.000	0.000	0.000
145	A	145	GLY	0	0.019	0.015	9.145	1.223	1.223	0.000	0.000	0.000	0.000
146	A	146	ILE	0	0.053	0.029	12.408	-0.259	-0.259	0.000	0.000	0.000	0.000
147	A	147	CYS	0	-0.130	-0.015	15.644	-0.336	-0.336	0.000	0.000	0.000	0.000
148	A	148	ASN	0	0.086	0.042	17.311	0.824	0.824	0.000	0.000	0.000	0.000
149	A	149	ALA	0	-0.037	-0.030	20.059	0.595	0.595	0.000	0.000	0.000	0.000
150	A	150	HIS	0	0.045	0.014	22.162	-0.097	-0.097	0.000	0.000	0.000	0.000
151	A	151	ARG	1	0.929	0.963	25.041	9.775	9.775	0.000	0.000	0.000	0.000
152	A	152	CYS	0	-0.051	-0.013	19.435	-0.218	-0.218	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.726	-0.835	19.539	-13.212	-13.212	0.000	0.000	0.000	0.000
154	A	154	ARG	1	0.749	0.849	16.327	13.537	13.537	0.000	0.000	0.000	0.000
155	A	155	VAL	0	0.055	0.031	12.082	-0.439	-0.439	0.000	0.000	0.000	0.000
156	A	156	TYR	0	-0.077	-0.059	10.023	-0.400	-0.400	0.000	0.000	0.000	0.000
158	A	158	ASP	-1	-0.807	-0.892	6.963	-33.640	-33.640	0.000	0.000	0.000	0.000
161	A	161	ARG	1	0.982	0.973	6.373	26.904	26.904	0.000	0.000	0.000	0.000
162	A	162	ASN	0	-0.039	-0.017	7.245	2.316	2.316	0.000	0.000	0.000	0.000
163	A	163	GLY	0	0.024	0.029	9.374	1.163	1.163	0.000	0.000	0.000	0.000
164	A	164	THR	0	0.001	-0.007	10.455	1.423	1.423	0.000	0.000	0.000	0.000
165	A	165	ARG	1	0.874	0.941	7.081	33.535	33.535	0.000	0.000	0.000	0.000
166	A	166	GLN	0	0.031	0.031	12.606	0.570	0.570	0.000	0.000	0.000	0.000
167	A	167	TYR	0	0.026	-0.007	14.614	1.020	1.020	0.000	0.000	0.000	0.000
168	A	168	CYS	0	0.007	-0.014	13.209	-1.111	-1.111	0.000	0.000	0.000	0.000
169	A	169	SER	0	0.041	-0.001	13.302	-0.452	-0.452	0.000	0.000	0.000	0.000
170	A	170	LEU	0	0.042	0.019	15.092	0.618	0.618	0.000	0.000	0.000	0.000
171	A	171	ALA	0	0.008	0.001	16.584	0.857	0.857	0.000	0.000	0.000	0.000
172	A	172	CYS	-1	-0.758	-0.765	18.069	-14.378	-14.378	0.000	0.000	0.000	0.000
173	A	173	GLN	0	0.004	0.012	15.955	-0.321	-0.321	0.000	0.000	0.000	0.000
174	A	174	ASN	0	-0.005	-0.022	18.877	0.338	0.338	0.000	0.000	0.000	0.000
175	A	175	ARG	1	0.821	0.852	21.164	13.967	13.967	0.000	0.000	0.000	0.000
176	A	176	VAL	0	0.042	0.025	21.941	0.553	0.553	0.000	0.000	0.000	0.000
177	A	177	LYS	1	0.887	0.948	20.375	14.989	14.989	0.000	0.000	0.000	0.000
178	A	178	ALA	0	-0.027	-0.020	24.342	0.377	0.377	0.000	0.000	0.000	0.000
179	A	179	ALA	0	-0.038	-0.006	26.891	0.458	0.458	0.000	0.000	0.000	0.000
180	A	180	ALA	0	0.035	0.009	26.454	0.387	0.387	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.012	0.010	28.574	0.264	0.264	0.000	0.000	0.000	0.000
182	A	182	ARG	1	0.799	0.886	29.470	10.543	10.543	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.878	-0.931	29.364	-10.296	-10.296	0.000	0.000	0.000	0.000
184	A	184	ARG	0	-0.016	0.016	32.541	-0.296	-0.296	0.000	0.000	0.000	0.000

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