FMO DATABASE

FMODB ID: G8K81

Calculation Name: 2F7N-A-Xray547

Preferred Name:

Target Type:

Ligand Name: sulfate ion | cobalt (ii) ion

Ligand 3-letter code: SO4 | CO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2F7N

Chain ID: A

ChEMBL ID:

UniProt ID: Q9RS64

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	176
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1820495.430692
FMO2-HF: Nuclear repulsion	1750640.72923
FMO2-HF: Total energy	-69854.701462
FMO2-MP2: Total energy	-70059.901202

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:32:ALA)

Summations of interaction energy for fragment #1(A:32:ALA)

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.
-154.038	-148.469	0.888	-2.532	-3.924	-0.014

Interaction energy analysis for fragmet #1(A:32:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.845 / q_NPA : 0.906

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	34	HIS	0	-0.119	-0.067	3.024	8.980	11.312	0.014	-1.040	-1.306	-0.003
4	A	35	ALA	0	0.066	0.049	3.888	5.168	5.558	-0.001	-0.103	-0.286	0.000
5	A	36	ASP	-1	-0.807	-0.915	5.251	-26.454	-26.292	-0.001	-0.007	-0.153	0.000
28	A	59	GLN	0	-0.077	-0.052	3.971	-12.715	-12.594	0.000	-0.067	-0.055	0.000
29	A	60	THR	0	-0.052	-0.013	3.776	-9.738	-9.233	0.003	-0.178	-0.329	-0.001
31	A	62	ALA	0	0.037	0.022	4.768	0.312	0.360	-0.001	-0.008	-0.039	0.000
32	A	63	GLU	-1	-0.926	-0.938	2.570	-60.426	-58.822	0.838	-1.016	-1.426	-0.008
33	A	64	THR	0	0.022	0.019	3.365	4.579	4.709	0.034	-0.044	-0.120	-0.002
35	A	66	GLN	0	0.000	0.011	4.633	3.240	3.281	-0.001	-0.003	-0.036	0.000
102	A	133	TYR	0	-0.001	-0.014	3.756	-8.476	-8.240	0.003	-0.066	-0.174	0.000
6	A	37	ALA	0	-0.001	0.001	7.845	1.391	1.391	0.000	0.000	0.000	0.000
7	A	38	ALA	0	-0.002	0.013	11.403	2.663	2.663	0.000	0.000	0.000	0.000
8	A	39	HIS	1	0.809	0.905	9.941	29.479	29.479	0.000	0.000	0.000	0.000
9	A	40	LEU	0	-0.002	0.014	11.470	0.793	0.793	0.000	0.000	0.000	0.000
10	A	41	GLY	0	-0.019	-0.002	14.869	0.865	0.865	0.000	0.000	0.000	0.000
11	A	42	THR	0	-0.009	0.006	17.348	1.377	1.377	0.000	0.000	0.000	0.000
12	A	43	VAL	0	0.027	0.006	19.752	0.202	0.202	0.000	0.000	0.000	0.000
13	A	44	ASN	0	-0.046	-0.045	20.837	-0.483	-0.483	0.000	0.000	0.000	0.000
14	A	45	ASN	0	0.022	0.002	15.355	-0.456	-0.456	0.000	0.000	0.000	0.000
15	A	46	ALA	0	-0.028	-0.013	18.730	-0.574	-0.574	0.000	0.000	0.000	0.000
16	A	47	LEU	0	-0.013	-0.005	20.919	0.248	0.248	0.000	0.000	0.000	0.000
17	A	48	VAL	0	-0.028	0.018	14.403	0.152	0.152	0.000	0.000	0.000	0.000
18	A	49	ASN	0	-0.005	-0.013	15.237	-0.626	-0.626	0.000	0.000	0.000	0.000
19	A	50	HIS	1	0.813	0.899	9.703	28.481	28.481	0.000	0.000	0.000	0.000
20	A	51	HIS	0	0.019	0.018	13.863	0.030	0.030	0.000	0.000	0.000	0.000
21	A	52	TYR	0	0.003	0.004	16.318	0.016	0.016	0.000	0.000	0.000	0.000
22	A	53	LEU	0	-0.026	0.013	11.691	0.174	0.174	0.000	0.000	0.000	0.000
23	A	54	GLU	-1	-0.911	-0.968	13.577	-18.108	-18.108	0.000	0.000	0.000	0.000
24	A	55	GLU	-1	-0.815	-0.915	9.119	-30.751	-30.751	0.000	0.000	0.000	0.000
25	A	56	LYS	1	0.847	0.911	8.099	16.981	16.981	0.000	0.000	0.000	0.000
26	A	57	GLU	-1	-0.763	-0.856	8.081	-21.591	-21.591	0.000	0.000	0.000	0.000
27	A	58	PHE	0	0.041	0.020	6.591	-2.194	-2.194	0.000	0.000	0.000	0.000
30	A	61	VAL	0	0.044	0.011	6.167	-2.788	-2.788	0.000	0.000	0.000	0.000
34	A	65	LEU	0	0.026	0.026	7.128	1.860	1.860	0.000	0.000	0.000	0.000
36	A	67	ARG	1	0.714	0.800	6.202	39.800	39.800	0.000	0.000	0.000	0.000
37	A	68	ASN	0	-0.014	-0.003	7.712	4.095	4.095	0.000	0.000	0.000	0.000
38	A	69	LEU	0	0.012	0.039	9.834	2.733	2.733	0.000	0.000	0.000	0.000
39	A	70	ALA	0	-0.006	-0.010	9.380	2.430	2.430	0.000	0.000	0.000	0.000
40	A	71	THR	0	0.001	0.006	11.224	2.562	2.562	0.000	0.000	0.000	0.000
41	A	72	THR	0	0.000	-0.006	13.418	2.044	2.044	0.000	0.000	0.000	0.000
42	A	73	ILE	0	0.008	0.004	13.336	1.609	1.609	0.000	0.000	0.000	0.000
43	A	74	SER	0	-0.045	-0.036	14.274	1.435	1.435	0.000	0.000	0.000	0.000
44	A	75	LEU	0	0.026	0.009	16.945	1.158	1.158	0.000	0.000	0.000	0.000
45	A	76	TYR	0	0.017	0.015	19.327	1.268	1.268	0.000	0.000	0.000	0.000
46	A	77	LEU	0	-0.025	-0.016	18.014	0.934	0.934	0.000	0.000	0.000	0.000
47	A	78	LYS	1	0.740	0.862	20.569	15.479	15.479	0.000	0.000	0.000	0.000
48	A	79	PHE	0	0.048	0.020	22.607	0.727	0.727	0.000	0.000	0.000	0.000
49	A	80	LYS	1	0.838	0.900	24.671	11.832	11.832	0.000	0.000	0.000	0.000
50	A	81	LYS	1	0.814	0.910	25.027	11.935	11.935	0.000	0.000	0.000	0.000
51	A	82	TYR	0	-0.010	-0.039	25.235	0.617	0.617	0.000	0.000	0.000	0.000
52	A	83	HIS	1	0.863	0.933	28.653	10.622	10.622	0.000	0.000	0.000	0.000
53	A	84	TRP	0	-0.036	-0.027	26.533	0.368	0.368	0.000	0.000	0.000	0.000
54	A	85	ASP	-1	-0.775	-0.889	29.923	-10.153	-10.153	0.000	0.000	0.000	0.000
55	A	86	ILE	0	-0.024	0.029	32.441	0.380	0.380	0.000	0.000	0.000	0.000
56	A	87	ARG	1	0.888	0.931	34.182	8.276	8.276	0.000	0.000	0.000	0.000
57	A	88	GLY	0	0.033	0.019	37.988	-0.045	-0.045	0.000	0.000	0.000	0.000
58	A	89	ARG	1	0.762	0.841	40.823	7.567	7.567	0.000	0.000	0.000	0.000
59	A	90	PHE	0	0.086	0.055	37.792	0.115	0.115	0.000	0.000	0.000	0.000
60	A	91	PHE	0	-0.043	-0.007	36.545	-0.164	-0.164	0.000	0.000	0.000	0.000
61	A	92	ARG	1	0.941	0.955	36.754	7.813	7.813	0.000	0.000	0.000	0.000
62	A	93	ASP	-1	-0.836	-0.917	37.122	-8.320	-8.320	0.000	0.000	0.000	0.000
63	A	94	LEU	0	0.040	0.020	31.892	-0.199	-0.199	0.000	0.000	0.000	0.000
64	A	95	HIS	0	-0.057	-0.022	32.280	-0.208	-0.208	0.000	0.000	0.000	0.000
65	A	96	LEU	0	-0.048	-0.021	32.825	-0.174	-0.174	0.000	0.000	0.000	0.000
66	A	97	ALA	0	0.090	0.058	31.856	-0.230	-0.230	0.000	0.000	0.000	0.000
67	A	98	TYR	0	-0.011	-0.037	28.219	-0.391	-0.391	0.000	0.000	0.000	0.000
68	A	99	ASP	-1	-0.829	-0.905	27.717	-11.024	-11.024	0.000	0.000	0.000	0.000
69	A	100	GLU	-1	-0.962	-0.973	29.061	-9.709	-9.709	0.000	0.000	0.000	0.000
70	A	101	PHE	0	-0.005	-0.022	25.872	-0.257	-0.257	0.000	0.000	0.000	0.000
71	A	102	ILE	0	-0.020	-0.006	24.168	-0.617	-0.617	0.000	0.000	0.000	0.000
72	A	103	ALA	0	-0.048	-0.023	24.573	-0.447	-0.447	0.000	0.000	0.000	0.000
73	A	104	GLU	-1	-0.884	-0.936	25.899	-11.334	-11.334	0.000	0.000	0.000	0.000
74	A	105	ILE	0	0.015	0.006	19.888	-0.369	-0.369	0.000	0.000	0.000	0.000
75	A	106	PHE	0	-0.042	-0.003	20.712	-0.790	-0.790	0.000	0.000	0.000	0.000
76	A	107	PRO	0	0.019	0.004	20.695	-0.552	-0.552	0.000	0.000	0.000	0.000
77	A	108	SER	0	0.042	0.015	17.620	-0.720	-0.720	0.000	0.000	0.000	0.000
78	A	109	ILE	0	-0.056	-0.020	15.907	-1.458	-1.458	0.000	0.000	0.000	0.000
79	A	110	ASP	-1	-0.919	-0.955	15.630	-17.107	-17.107	0.000	0.000	0.000	0.000
80	A	111	GLU	-1	-0.825	-0.888	16.868	-16.109	-16.109	0.000	0.000	0.000	0.000
81	A	112	GLN	0	0.015	-0.002	12.427	-1.682	-1.682	0.000	0.000	0.000	0.000
82	A	113	ALA	0	0.008	0.001	12.329	-2.026	-2.026	0.000	0.000	0.000	0.000
83	A	114	GLU	-1	-0.919	-0.967	13.278	-17.208	-17.208	0.000	0.000	0.000	0.000
84	A	115	ARG	1	0.800	0.875	12.913	20.031	20.031	0.000	0.000	0.000	0.000
85	A	116	LEU	0	-0.007	0.002	7.233	-0.882	-0.882	0.000	0.000	0.000	0.000
86	A	117	VAL	0	-0.014	-0.005	11.064	-0.481	-0.481	0.000	0.000	0.000	0.000
87	A	118	ALA	0	-0.064	-0.029	13.765	0.507	0.507	0.000	0.000	0.000	0.000
88	A	119	LEU	0	-0.018	0.002	11.249	0.911	0.911	0.000	0.000	0.000	0.000
89	A	120	GLY	0	0.021	0.009	11.796	-1.357	-1.357	0.000	0.000	0.000	0.000
90	A	121	GLY	0	0.015	-0.021	9.244	-1.830	-1.830	0.000	0.000	0.000	0.000
91	A	122	SER	0	-0.067	-0.039	8.723	4.052	4.052	0.000	0.000	0.000	0.000
92	A	123	PRO	0	-0.001	0.015	8.218	-4.106	-4.106	0.000	0.000	0.000	0.000
93	A	124	LEU	0	-0.048	-0.024	5.760	2.196	2.196	0.000	0.000	0.000	0.000
94	A	125	ALA	0	0.046	0.006	9.565	0.411	0.411	0.000	0.000	0.000	0.000
95	A	126	ALA	0	-0.016	0.012	12.221	1.985	1.985	0.000	0.000	0.000	0.000
96	A	127	PRO	0	0.018	-0.014	12.954	-1.287	-1.287	0.000	0.000	0.000	0.000
97	A	128	ALA	0	-0.005	0.000	13.029	-0.166	-0.166	0.000	0.000	0.000	0.000
98	A	129	ASP	-1	-0.810	-0.919	8.695	-31.365	-31.365	0.000	0.000	0.000	0.000
99	A	130	LEU	0	-0.041	-0.016	9.369	-2.181	-2.181	0.000	0.000	0.000	0.000
100	A	131	ALA	0	0.006	-0.006	11.818	-0.470	-0.470	0.000	0.000	0.000	0.000
101	A	132	ARG	1	0.886	0.958	6.423	39.642	39.642	0.000	0.000	0.000	0.000
103	A	134	SER	0	0.034	0.025	7.745	-0.318	-0.318	0.000	0.000	0.000	0.000
104	A	135	THR	0	-0.056	-0.048	10.756	1.064	1.064	0.000	0.000	0.000	0.000
105	A	136	VAL	0	-0.043	-0.014	12.669	1.581	1.581	0.000	0.000	0.000	0.000
106	A	137	GLN	0	0.024	0.020	13.732	0.100	0.100	0.000	0.000	0.000	0.000
107	A	138	VAL	0	0.037	0.014	17.584	0.961	0.961	0.000	0.000	0.000	0.000
108	A	139	PRO	0	-0.021	0.004	20.003	0.009	0.009	0.000	0.000	0.000	0.000
109	A	140	GLN	0	0.009	-0.019	21.557	0.455	0.455	0.000	0.000	0.000	0.000
110	A	141	GLU	-1	-0.908	-0.942	25.080	-10.304	-10.304	0.000	0.000	0.000	0.000
111	A	142	THR	0	-0.078	-0.046	28.333	-0.088	-0.088	0.000	0.000	0.000	0.000
112	A	143	VAL	0	0.001	0.010	27.869	0.398	0.398	0.000	0.000	0.000	0.000
113	A	144	ARG	1	0.844	0.906	30.993	9.185	9.185	0.000	0.000	0.000	0.000
114	A	145	ASP	-1	-0.783	-0.868	33.620	-9.066	-9.066	0.000	0.000	0.000	0.000
115	A	146	ALA	0	0.019	0.013	32.653	-0.318	-0.318	0.000	0.000	0.000	0.000
116	A	147	ARG	1	0.897	0.947	32.596	8.544	8.544	0.000	0.000	0.000	0.000
117	A	148	THR	0	-0.065	-0.065	29.096	-0.382	-0.382	0.000	0.000	0.000	0.000
118	A	149	GLN	0	-0.026	-0.017	28.104	-0.411	-0.411	0.000	0.000	0.000	0.000
119	A	150	VAL	0	0.015	0.015	27.347	-0.493	-0.493	0.000	0.000	0.000	0.000
120	A	151	ALA	0	0.059	0.015	27.676	-0.355	-0.355	0.000	0.000	0.000	0.000
121	A	152	ASP	-1	-0.855	-0.888	23.045	-13.994	-13.994	0.000	0.000	0.000	0.000
122	A	153	LEU	0	0.035	0.014	22.903	-0.654	-0.654	0.000	0.000	0.000	0.000
123	A	154	VAL	0	0.020	0.023	23.403	-0.469	-0.469	0.000	0.000	0.000	0.000
124	A	155	GLN	0	-0.036	-0.006	21.082	-0.341	-0.341	0.000	0.000	0.000	0.000
125	A	156	ASP	-1	-0.833	-0.910	19.207	-16.579	-16.579	0.000	0.000	0.000	0.000
126	A	157	LEU	0	0.007	-0.003	19.052	-0.796	-0.796	0.000	0.000	0.000	0.000
127	A	158	SER	0	-0.046	-0.037	20.907	0.061	0.061	0.000	0.000	0.000	0.000
128	A	159	ARG	1	0.872	0.955	15.387	17.036	17.036	0.000	0.000	0.000	0.000
129	A	160	VAL	0	0.013	0.002	15.497	-0.813	-0.813	0.000	0.000	0.000	0.000
130	A	161	GLY	0	0.041	0.037	16.914	-0.541	-0.541	0.000	0.000	0.000	0.000
131	A	162	LYS	1	0.820	0.884	17.329	16.572	16.572	0.000	0.000	0.000	0.000
132	A	163	GLY	0	0.014	0.014	14.367	-0.341	-0.341	0.000	0.000	0.000	0.000
133	A	164	TYR	0	0.022	-0.012	13.810	-0.361	-0.361	0.000	0.000	0.000	0.000
134	A	165	ARG	1	0.844	0.918	15.574	15.748	15.748	0.000	0.000	0.000	0.000
135	A	166	ASP	-1	-0.783	-0.873	14.375	-17.385	-17.385	0.000	0.000	0.000	0.000
136	A	167	ASP	-1	-0.723	-0.827	10.426	-29.010	-29.010	0.000	0.000	0.000	0.000
137	A	168	SER	0	-0.036	-0.016	12.736	-0.631	-0.631	0.000	0.000	0.000	0.000
138	A	169	GLN	0	-0.028	-0.025	15.581	0.041	0.041	0.000	0.000	0.000	0.000
139	A	170	ALA	0	-0.006	0.001	10.940	0.141	0.141	0.000	0.000	0.000	0.000
140	A	171	CYS	0	-0.062	-0.029	11.655	-1.319	-1.319	0.000	0.000	0.000	0.000
141	A	172	ASP	-1	-0.933	-0.964	13.056	-15.213	-15.213	0.000	0.000	0.000	0.000
142	A	173	GLU	-1	-0.958	-0.975	14.530	-15.761	-15.761	0.000	0.000	0.000	0.000
143	A	174	ALA	0	-0.076	-0.031	11.155	-0.118	-0.118	0.000	0.000	0.000	0.000
144	A	175	ASN	0	-0.057	-0.043	13.136	0.253	0.253	0.000	0.000	0.000	0.000
145	A	176	ASP	-1	-0.743	-0.833	13.355	-20.419	-20.419	0.000	0.000	0.000	0.000
146	A	177	PRO	0	0.070	0.024	15.438	-0.370	-0.370	0.000	0.000	0.000	0.000
147	A	178	VAL	0	-0.059	-0.020	17.308	0.558	0.558	0.000	0.000	0.000	0.000
148	A	179	THR	0	-0.011	-0.050	11.529	0.302	0.302	0.000	0.000	0.000	0.000
149	A	180	ALA	0	-0.008	0.011	14.924	-0.089	-0.089	0.000	0.000	0.000	0.000
150	A	181	ASP	-1	-0.947	-0.969	16.472	-13.306	-13.306	0.000	0.000	0.000	0.000
151	A	182	MET	0	-0.028	-0.012	16.009	0.211	0.211	0.000	0.000	0.000	0.000
152	A	183	TYR	0	-0.014	-0.038	9.828	0.363	0.363	0.000	0.000	0.000	0.000
153	A	184	ASN	0	0.011	0.024	16.918	0.032	0.032	0.000	0.000	0.000	0.000
154	A	185	GLY	0	0.008	0.013	20.430	0.586	0.586	0.000	0.000	0.000	0.000
155	A	186	TYR	0	-0.058	-0.063	15.690	0.056	0.056	0.000	0.000	0.000	0.000
156	A	187	ALA	0	0.027	0.014	19.072	0.257	0.257	0.000	0.000	0.000	0.000
157	A	188	ALA	0	0.020	0.016	20.351	0.481	0.481	0.000	0.000	0.000	0.000
158	A	189	THR	0	-0.047	-0.021	22.427	0.762	0.762	0.000	0.000	0.000	0.000
159	A	190	ILE	0	-0.001	-0.006	19.090	0.429	0.429	0.000	0.000	0.000	0.000
160	A	191	ASP	-1	-0.887	-0.959	22.514	-13.510	-13.510	0.000	0.000	0.000	0.000
161	A	192	LYS	1	0.839	0.920	24.774	11.364	11.364	0.000	0.000	0.000	0.000
162	A	193	ILE	0	0.005	0.000	24.215	0.441	0.441	0.000	0.000	0.000	0.000
163	A	194	ARG	1	0.881	0.940	23.707	12.536	12.536	0.000	0.000	0.000	0.000
164	A	195	TRP	0	-0.047	-0.021	26.233	0.326	0.326	0.000	0.000	0.000	0.000
165	A	196	MET	0	-0.036	-0.012	29.749	0.272	0.272	0.000	0.000	0.000	0.000
166	A	197	LEU	0	0.019	0.006	26.682	0.272	0.272	0.000	0.000	0.000	0.000
167	A	198	GLN	0	0.023	-0.005	29.001	-0.178	-0.178	0.000	0.000	0.000	0.000
168	A	199	ALA	0	-0.011	-0.013	30.629	0.258	0.258	0.000	0.000	0.000	0.000
169	A	200	ILE	0	-0.037	-0.006	32.612	0.282	0.282	0.000	0.000	0.000	0.000
170	A	201	MET	0	-0.022	-0.008	30.516	0.021	0.021	0.000	0.000	0.000	0.000
171	A	202	ASP	-1	-0.994	-0.978	34.294	-8.918	-8.918	0.000	0.000	0.000	0.000
172	A	203	ASP	-1	-0.812	-0.915	36.213	-7.450	-7.450	0.000	0.000	0.000	0.000
173	A	204	GLU	-1	-0.919	-0.961	39.108	-8.114	-8.114	0.000	0.000	0.000	0.000
174	A	205	ARG	1	0.805	0.903	41.127	7.092	7.092	0.000	0.000	0.000	0.000
175	A	206	LEU	0	-0.078	-0.033	35.374	0.097	0.097	0.000	0.000	0.000	0.000
176	A	207	ASP	-2	-1.683	-1.802	37.262	-16.497	-16.497	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:32:ALA)