FMO DATABASE

FMODB ID: VYVY1

Calculation Name: 2FCK-A-Xray547

Preferred Name:

Target Type:

Ligand Name: nitrate ion

Ligand 3-letter code: NO3

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2FCK

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H3

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	-1996328.286981
FMO2-HF: Nuclear repulsion	1923990.189943
FMO2-HF: Total energy	-72338.097038
FMO2-MP2: Total energy	-72547.606293

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.
-112.281	-103.202	9.561	-5.139	-13.503	-0.057

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 : 0.818 / q_NPA : 0.920

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	PRO	0	0.047	0.020	3.862	-0.480	1.044	-0.018	-0.634	-0.872	0.001
5	A	5	PHE	0	-0.100	-0.040	2.545	-1.461	0.999	1.736	-0.962	-3.234	-0.011
6	A	6	GLN	0	0.051	0.020	5.125	4.290	4.317	-0.001	-0.004	-0.022	0.000
7	A	7	ILE	0	-0.028	0.008	4.765	-0.840	-0.722	-0.001	-0.003	-0.114	0.000
62	A	62	TRP	0	-0.009	0.007	4.006	-3.252	-2.686	0.001	-0.094	-0.474	0.000
63	A	63	VAL	0	-0.106	-0.070	4.958	-6.236	-6.171	-0.001	-0.002	-0.062	0.000
65	A	65	ALA	0	-0.049	-0.019	4.538	0.391	0.490	-0.001	-0.008	-0.090	0.000
68	A	68	TYR	0	-0.030	-0.017	2.438	-14.690	-11.390	4.510	-2.428	-5.383	-0.036
70	A	70	PHE	0	-0.045	-0.033	3.155	-1.283	-0.980	0.022	-0.047	-0.278	0.000
86	A	86	ILE	0	0.027	0.019	4.500	1.020	1.095	-0.001	-0.003	-0.071	0.000
89	A	89	PHE	0	-0.033	-0.016	4.571	-1.060	-0.979	-0.001	-0.002	-0.078	0.000
122	A	122	PHE	0	-0.013	-0.018	2.250	-2.384	-2.644	3.299	-0.806	-2.234	-0.011
126	A	126	ARG	1	0.870	0.935	4.197	41.164	41.469	0.006	-0.066	-0.244	0.000
127	A	127	LEU	0	-0.079	-0.040	3.667	-3.737	-3.321	0.011	-0.080	-0.347	0.000
4	A	4	ASP	-1	-0.883	-0.931	6.780	-29.476	-29.476	0.000	0.000	0.000	0.000
8	A	8	VAL	0	-0.031	-0.013	7.990	1.507	1.507	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.012	-0.031	11.831	0.112	0.112	0.000	0.000	0.000	0.000
10	A	10	GLN	0	-0.009	-0.007	14.770	0.127	0.127	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.786	0.865	18.140	12.907	12.907	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.016	0.009	14.702	0.288	0.288	0.000	0.000	0.000	0.000
13	A	13	GLN	0	0.014	0.002	12.124	0.409	0.409	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.015	0.012	8.462	0.761	0.761	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.786	0.847	8.081	17.166	17.166	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.045	0.027	7.421	1.429	1.429	0.000	0.000	0.000	0.000
17	A	17	ILE	0	-0.014	0.008	9.673	1.137	1.137	0.000	0.000	0.000	0.000
18	A	18	THR	0	-0.052	-0.052	13.160	-0.701	-0.701	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.007	-0.026	14.930	0.661	0.661	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.892	-0.939	17.727	-14.306	-14.306	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.771	-0.820	15.904	-17.856	-17.856	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.022	-0.002	19.566	-0.040	-0.040	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.942	-0.959	21.229	-10.722	-10.722	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.846	-0.936	20.290	-13.254	-13.254	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.022	-0.008	17.425	0.119	0.119	0.000	0.000	0.000	0.000
26	A	26	VAL	0	0.008	-0.001	20.589	0.338	0.338	0.000	0.000	0.000	0.000
27	A	27	GLN	0	-0.046	-0.023	24.246	0.445	0.445	0.000	0.000	0.000	0.000
28	A	28	CYS	0	-0.082	-0.047	20.850	0.309	0.309	0.000	0.000	0.000	0.000
29	A	29	ILE	0	-0.014	0.009	21.210	0.243	0.243	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.834	0.904	24.617	10.670	10.670	0.000	0.000	0.000	0.000
31	A	31	GLN	0	-0.035	-0.008	26.540	0.525	0.525	0.000	0.000	0.000	0.000
32	A	32	SER	0	-0.061	-0.044	25.451	0.150	0.150	0.000	0.000	0.000	0.000
33	A	33	GLN	0	-0.002	-0.003	27.592	0.137	0.137	0.000	0.000	0.000	0.000
34	A	34	THR	0	-0.039	-0.037	27.214	0.080	0.080	0.000	0.000	0.000	0.000
35	A	35	LEU	0	0.004	-0.003	21.560	-0.099	-0.099	0.000	0.000	0.000	0.000
36	A	36	HIS	0	-0.013	-0.013	24.436	-0.341	-0.341	0.000	0.000	0.000	0.000
37	A	37	GLN	0	-0.004	0.001	26.537	-0.011	-0.011	0.000	0.000	0.000	0.000
38	A	38	TRP	0	-0.009	-0.010	23.282	-0.038	-0.038	0.000	0.000	0.000	0.000
39	A	39	VAL	0	-0.034	-0.015	19.344	-0.493	-0.493	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.818	-0.903	21.053	-11.959	-11.959	0.000	0.000	0.000	0.000
41	A	41	TRP	0	0.028	0.015	18.211	0.001	0.001	0.000	0.000	0.000	0.000
42	A	42	CYS	0	-0.068	-0.024	18.752	0.256	0.256	0.000	0.000	0.000	0.000
43	A	43	HIS	0	0.040	0.018	22.474	0.293	0.293	0.000	0.000	0.000	0.000
44	A	44	ALA	0	0.043	0.010	26.080	0.100	0.100	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.003	0.006	29.684	-0.043	-0.043	0.000	0.000	0.000	0.000
46	A	46	PHE	0	-0.038	-0.003	21.249	0.075	0.075	0.000	0.000	0.000	0.000
47	A	47	SER	0	0.057	0.020	27.104	-0.023	-0.023	0.000	0.000	0.000	0.000
48	A	48	GLN	0	0.029	-0.007	24.779	-0.056	-0.056	0.000	0.000	0.000	0.000
49	A	49	GLN	0	0.018	0.011	23.790	-0.234	-0.234	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.887	-0.945	23.311	-12.789	-12.789	0.000	0.000	0.000	0.000
51	A	51	ALA	0	-0.020	-0.001	20.633	-0.675	-0.675	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.863	-0.936	19.167	-13.443	-13.443	0.000	0.000	0.000	0.000
53	A	53	GLN	0	-0.019	-0.003	18.771	-0.991	-0.991	0.000	0.000	0.000	0.000
54	A	54	PHE	0	0.044	0.011	14.872	-0.941	-0.941	0.000	0.000	0.000	0.000
55	A	55	ILE	0	-0.020	0.005	14.762	-1.346	-1.346	0.000	0.000	0.000	0.000
56	A	56	GLN	0	-0.034	-0.022	13.912	-1.566	-1.566	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.019	0.008	13.872	-1.373	-1.373	0.000	0.000	0.000	0.000
58	A	58	THR	0	-0.026	-0.015	10.139	-1.462	-1.462	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.958	0.974	9.444	22.191	22.191	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.037	-0.018	9.054	-2.742	-2.742	0.000	0.000	0.000	0.000
61	A	61	ASN	0	0.048	0.005	10.002	-1.131	-1.131	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.797	0.899	6.775	21.365	21.365	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.841	-0.898	5.897	-22.028	-22.028	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.008	0.003	7.984	1.328	1.328	0.000	0.000	0.000	0.000
69	A	69	GLY	0	0.049	0.017	5.770	2.130	2.130	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.048	0.023	9.083	1.958	1.958	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.053	-0.029	11.779	-1.052	-1.052	0.000	0.000	0.000	0.000
73	A	73	PHE	0	0.057	0.022	13.084	1.087	1.087	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.777	-0.846	16.046	-12.568	-12.568	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.855	0.912	15.981	16.216	16.216	0.000	0.000	0.000	0.000
76	A	76	GLN	0	-0.055	-0.029	18.851	0.206	0.206	0.000	0.000	0.000	0.000
77	A	77	THR	0	-0.039	-0.050	21.953	0.110	0.110	0.000	0.000	0.000	0.000
78	A	78	GLN	0	0.000	0.011	16.560	-0.343	-0.343	0.000	0.000	0.000	0.000
79	A	79	THR	0	0.009	0.016	20.089	-0.202	-0.202	0.000	0.000	0.000	0.000
80	A	80	LEU	0	0.040	0.031	15.714	-0.547	-0.547	0.000	0.000	0.000	0.000
81	A	81	VAL	0	-0.015	-0.019	17.357	0.666	0.666	0.000	0.000	0.000	0.000
82	A	82	GLY	0	0.012	-0.011	17.492	0.663	0.663	0.000	0.000	0.000	0.000
83	A	83	MET	0	-0.024	0.001	11.903	-0.394	-0.394	0.000	0.000	0.000	0.000
84	A	84	VAL	0	-0.019	-0.020	9.602	1.158	1.158	0.000	0.000	0.000	0.000
85	A	85	ALA	0	-0.004	-0.001	9.012	-1.618	-1.618	0.000	0.000	0.000	0.000
87	A	87	ASN	0	-0.053	-0.045	8.446	-1.544	-1.544	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.847	-0.926	10.591	-19.572	-19.572	0.000	0.000	0.000	0.000
90	A	90	TYR	0	0.015	0.001	10.792	1.023	1.023	0.000	0.000	0.000	0.000
91	A	91	HIS	0	0.067	0.023	8.456	2.422	2.422	0.000	0.000	0.000	0.000
92	A	92	THR	0	-0.043	-0.017	13.499	0.122	0.122	0.000	0.000	0.000	0.000
93	A	93	PHE	0	-0.030	-0.024	16.227	0.914	0.914	0.000	0.000	0.000	0.000
94	A	94	ASN	0	-0.043	-0.028	12.915	-0.856	-0.856	0.000	0.000	0.000	0.000
95	A	95	MET	0	-0.001	0.018	13.232	0.258	0.258	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.020	0.010	9.558	-1.077	-1.077	0.000	0.000	0.000	0.000
97	A	97	SER	0	-0.011	0.011	11.497	1.455	1.455	0.000	0.000	0.000	0.000
98	A	98	LEU	0	0.017	-0.008	9.933	-1.596	-1.596	0.000	0.000	0.000	0.000
99	A	99	GLY	0	-0.005	0.002	12.463	1.345	1.345	0.000	0.000	0.000	0.000
100	A	100	TYR	0	-0.056	-0.056	13.057	-0.979	-0.979	0.000	0.000	0.000	0.000
101	A	101	TRP	0	0.034	0.019	15.361	1.069	1.069	0.000	0.000	0.000	0.000
102	A	102	ILE	0	-0.007	0.004	15.643	-0.366	-0.366	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.091	0.055	19.510	0.557	0.557	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.784	-0.863	22.764	-10.626	-10.626	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.826	0.913	25.431	10.542	10.542	0.000	0.000	0.000	0.000
106	A	106	TYR	0	0.069	0.035	21.220	0.169	0.169	0.000	0.000	0.000	0.000
107	A	107	GLN	0	-0.048	-0.032	21.529	-0.018	-0.018	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.929	0.975	23.089	9.681	9.681	0.000	0.000	0.000	0.000
109	A	109	GLN	0	0.015	0.024	23.569	0.293	0.293	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.031	0.012	22.349	-0.172	-0.172	0.000	0.000	0.000	0.000
111	A	111	TYR	0	-0.053	-0.061	18.601	-0.432	-0.432	0.000	0.000	0.000	0.000
112	A	112	GLY	0	0.036	0.015	17.168	-0.679	-0.679	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.933	0.961	16.651	11.810	11.810	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.757	-0.818	15.912	-14.912	-14.912	0.000	0.000	0.000	0.000
115	A	115	ALA	0	0.047	0.016	12.854	-0.745	-0.745	0.000	0.000	0.000	0.000
116	A	116	LEU	0	0.032	0.010	11.796	-1.210	-1.210	0.000	0.000	0.000	0.000
117	A	117	THR	0	-0.020	-0.033	12.550	-0.375	-0.375	0.000	0.000	0.000	0.000
118	A	118	ALA	0	-0.002	0.005	10.720	-0.449	-0.449	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.006	0.003	6.448	-1.562	-1.562	0.000	0.000	0.000	0.000
120	A	120	ILE	0	0.030	0.019	8.472	-1.434	-1.434	0.000	0.000	0.000	0.000
121	A	121	LEU	0	0.017	0.009	10.957	-0.299	-0.299	0.000	0.000	0.000	0.000
123	A	123	CYS	0	-0.042	-0.038	7.384	-2.065	-2.065	0.000	0.000	0.000	0.000
124	A	124	PHE	0	0.016	0.008	8.356	-0.036	-0.036	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.919	-0.963	10.960	-18.237	-18.237	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.918	-0.937	7.771	-21.116	-21.116	0.000	0.000	0.000	0.000
129	A	129	LEU	0	-0.034	0.004	8.068	1.241	1.241	0.000	0.000	0.000	0.000
130	A	130	THR	0	0.024	0.005	11.878	0.624	0.624	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.721	0.812	14.564	14.280	14.280	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.024	0.000	10.450	-1.181	-1.181	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.808	-0.887	14.314	-12.734	-12.734	0.000	0.000	0.000	0.000
134	A	134	ILE	0	0.005	0.010	15.331	-0.770	-0.770	0.000	0.000	0.000	0.000
135	A	135	VAL	0	-0.006	-0.004	17.315	0.701	0.701	0.000	0.000	0.000	0.000
136	A	136	CYS	0	-0.057	-0.006	19.843	-0.256	-0.256	0.000	0.000	0.000	0.000
137	A	137	ASP	-1	-0.748	-0.881	22.459	-10.173	-10.173	0.000	0.000	0.000	0.000
138	A	138	PRO	0	-0.018	-0.028	25.260	0.041	0.041	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.901	-0.938	28.497	-8.700	-8.700	0.000	0.000	0.000	0.000
140	A	140	ASN	0	-0.012	0.016	23.299	0.258	0.258	0.000	0.000	0.000	0.000
141	A	141	VAL	0	0.050	0.021	25.579	-0.368	-0.368	0.000	0.000	0.000	0.000
142	A	142	PRO	0	-0.014	-0.015	25.250	-0.151	-0.151	0.000	0.000	0.000	0.000
143	A	143	SER	0	-0.011	-0.012	21.106	-0.351	-0.351	0.000	0.000	0.000	0.000
144	A	144	GLN	0	-0.004	-0.007	21.778	-0.218	-0.218	0.000	0.000	0.000	0.000
145	A	145	ALA	0	-0.001	-0.007	23.939	-0.073	-0.073	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.077	-0.037	18.454	0.061	0.061	0.000	0.000	0.000	0.000
147	A	147	ALA	0	0.075	0.044	19.447	-0.361	-0.361	0.000	0.000	0.000	0.000
148	A	148	LEU	0	-0.001	0.011	20.519	-0.089	-0.089	0.000	0.000	0.000	0.000
149	A	149	ARG	1	0.902	0.964	22.520	11.323	11.323	0.000	0.000	0.000	0.000
150	A	150	CYS	0	-0.088	-0.046	17.403	-0.078	-0.078	0.000	0.000	0.000	0.000
151	A	151	GLY	0	0.018	0.022	18.844	-0.424	-0.424	0.000	0.000	0.000	0.000
152	A	152	ALA	0	-0.001	0.008	19.007	-0.056	-0.056	0.000	0.000	0.000	0.000
153	A	153	ASN	0	-0.005	-0.004	20.725	0.915	0.915	0.000	0.000	0.000	0.000
154	A	154	ARG	1	0.919	0.961	23.159	9.511	9.511	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.764	-0.825	23.228	-11.712	-11.712	0.000	0.000	0.000	0.000
156	A	156	GLN	0	0.002	0.001	26.089	0.275	0.275	0.000	0.000	0.000	0.000
157	A	157	LEU	0	-0.024	-0.007	26.347	-0.289	-0.289	0.000	0.000	0.000	0.000
158	A	158	ALA	0	0.013	0.006	25.439	0.283	0.283	0.000	0.000	0.000	0.000
159	A	159	PRO	0	0.021	-0.007	27.247	-0.157	-0.157	0.000	0.000	0.000	0.000
160	A	160	ASN	0	-0.008	-0.019	27.249	-0.094	-0.094	0.000	0.000	0.000	0.000
161	A	161	ARG	1	0.868	0.941	18.085	13.398	13.398	0.000	0.000	0.000	0.000
162	A	162	PHE	0	-0.014	-0.006	20.876	-0.633	-0.633	0.000	0.000	0.000	0.000
163	A	163	LEU	0	0.007	0.005	21.710	0.496	0.496	0.000	0.000	0.000	0.000
164	A	164	TYR	0	-0.026	-0.017	22.551	-0.211	-0.211	0.000	0.000	0.000	0.000
165	A	165	ALA	0	0.018	0.005	24.614	0.431	0.431	0.000	0.000	0.000	0.000
166	A	166	GLY	0	-0.032	-0.009	24.747	0.234	0.234	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.946	-0.963	25.798	-9.233	-9.233	0.000	0.000	0.000	0.000
168	A	168	PRO	0	-0.048	-0.039	26.306	-0.297	-0.297	0.000	0.000	0.000	0.000
169	A	169	LYS	1	0.918	0.966	26.202	10.936	10.936	0.000	0.000	0.000	0.000
170	A	170	ALA	0	-0.022	-0.017	26.345	-0.259	-0.259	0.000	0.000	0.000	0.000
171	A	171	GLY	0	0.027	0.011	24.533	-0.018	-0.018	0.000	0.000	0.000	0.000
172	A	172	ILE	0	-0.076	-0.031	25.024	0.214	0.214	0.000	0.000	0.000	0.000
173	A	173	VAL	0	0.012	0.013	20.743	-0.449	-0.449	0.000	0.000	0.000	0.000
174	A	174	PHE	0	-0.007	-0.025	20.497	0.635	0.635	0.000	0.000	0.000	0.000
175	A	175	SER	0	-0.028	-0.033	18.811	-0.645	-0.645	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.017	-0.008	15.214	0.426	0.426	0.000	0.000	0.000	0.000
177	A	177	ILE	0	-0.029	-0.023	17.059	-0.385	-0.385	0.000	0.000	0.000	0.000
178	A	178	PRO	-1	-0.898	-0.927	15.377	-13.404	-13.404	0.000	0.000	0.000	0.000

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