FMO DATABASE

FMODB ID: 5RKGZ

Calculation Name: 2FHP-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2FHP

Chain ID: A

ChEMBL ID:

UniProt ID: Q831P8

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	183
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2056752.955986
FMO2-HF: Nuclear repulsion	1983861.004281
FMO2-HF: Total energy	-72891.951705
FMO2-MP2: Total energy	-73102.509129

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:0:ALA)

Summations of interaction energy for fragment #1(A:0: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.
-13.558	-11.731	-0.005	-0.677	-1.146	-0.001

Interaction energy analysis for fragmet #1(A:0:ALA)

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 : 0.896

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	2	ARG	0	0.007	0.019	3.835	-2.334	-0.952	-0.004	-0.568	-0.810	-0.001
13	A	12	ARG	1	0.825	0.886	3.889	38.421	38.587	0.000	-0.026	-0.141	0.000
14	A	13	LEU	0	0.039	0.016	4.452	5.182	5.260	-0.001	-0.006	-0.070	0.000
15	A	14	LYS	1	0.910	0.977	3.930	21.104	21.305	0.000	-0.077	-0.125	0.000
4	A	3	VAL	0	0.019	0.032	6.224	1.670	1.670	0.000	0.000	0.000	0.000
5	A	4	ILE	0	-0.081	-0.038	9.490	-0.949	-0.949	0.000	0.000	0.000	0.000
6	A	5	SER	0	-0.022	-0.022	11.883	1.119	1.119	0.000	0.000	0.000	0.000
7	A	6	GLY	0	0.069	0.067	15.377	-0.147	-0.147	0.000	0.000	0.000	0.000
8	A	7	GLU	-1	-0.874	-0.926	16.462	-15.747	-15.747	0.000	0.000	0.000	0.000
9	A	8	TYR	0	-0.084	-0.106	13.315	-0.798	-0.798	0.000	0.000	0.000	0.000
10	A	9	GLY	0	0.026	0.019	12.123	-2.241	-2.241	0.000	0.000	0.000	0.000
11	A	10	GLY	0	-0.007	-0.012	9.572	0.611	0.611	0.000	0.000	0.000	0.000
12	A	11	ARG	1	0.811	0.918	8.375	16.978	16.978	0.000	0.000	0.000	0.000
16	A	15	ALA	0	0.031	0.003	4.918	1.896	1.896	0.000	0.000	0.000	0.000
17	A	16	LEU	0	-0.027	-0.026	6.788	2.694	2.694	0.000	0.000	0.000	0.000
18	A	17	ASP	-1	-0.933	-0.964	8.643	-26.839	-26.839	0.000	0.000	0.000	0.000
19	A	18	GLY	0	-0.034	-0.017	10.232	0.738	0.738	0.000	0.000	0.000	0.000
20	A	19	ASP	-1	-0.826	-0.895	11.048	-18.950	-18.950	0.000	0.000	0.000	0.000
21	A	20	ASN	0	-0.090	-0.051	13.319	0.577	0.577	0.000	0.000	0.000	0.000
22	A	21	THR	0	-0.047	-0.031	14.661	0.848	0.848	0.000	0.000	0.000	0.000
23	A	22	ARG	1	0.779	0.859	14.041	18.018	18.018	0.000	0.000	0.000	0.000
24	A	23	PRO	0	0.013	0.013	10.334	-0.162	-0.162	0.000	0.000	0.000	0.000
25	A	24	THR	0	0.045	0.003	11.523	1.045	1.045	0.000	0.000	0.000	0.000
26	A	25	THR	0	-0.051	-0.033	8.257	-2.830	-2.830	0.000	0.000	0.000	0.000
27	A	26	ASP	-1	-0.743	-0.877	6.099	-46.191	-46.191	0.000	0.000	0.000	0.000
28	A	27	LYS	1	0.993	0.993	8.676	29.426	29.426	0.000	0.000	0.000	0.000
29	A	28	VAL	0	-0.004	0.025	11.285	2.120	2.120	0.000	0.000	0.000	0.000
30	A	29	LYS	1	0.836	0.914	8.677	34.884	34.884	0.000	0.000	0.000	0.000
31	A	30	GLU	-1	-0.929	-0.968	12.489	-21.507	-21.507	0.000	0.000	0.000	0.000
32	A	31	SER	0	-0.061	-0.041	14.208	1.786	1.786	0.000	0.000	0.000	0.000
33	A	32	ILE	0	-0.002	0.000	15.838	1.177	1.177	0.000	0.000	0.000	0.000
34	A	33	PHE	0	0.024	0.000	15.779	0.842	0.842	0.000	0.000	0.000	0.000
35	A	34	ASN	0	0.002	-0.007	16.843	0.862	0.862	0.000	0.000	0.000	0.000
36	A	35	MET	0	-0.060	-0.005	19.890	0.986	0.986	0.000	0.000	0.000	0.000
37	A	36	ILE	0	-0.044	-0.031	21.115	0.706	0.706	0.000	0.000	0.000	0.000
38	A	37	GLY	0	0.051	0.057	22.595	0.425	0.425	0.000	0.000	0.000	0.000
39	A	38	PRO	0	-0.070	-0.036	21.048	0.521	0.521	0.000	0.000	0.000	0.000
40	A	39	TYR	0	-0.024	-0.029	19.536	-1.299	-1.299	0.000	0.000	0.000	0.000
41	A	40	PHE	0	-0.023	-0.018	20.526	0.137	0.137	0.000	0.000	0.000	0.000
42	A	41	ASP	-1	-0.938	-0.959	25.369	-10.744	-10.744	0.000	0.000	0.000	0.000
43	A	42	GLY	0	0.064	0.046	26.712	0.385	0.385	0.000	0.000	0.000	0.000
44	A	43	GLY	0	0.004	-0.002	26.784	-0.257	-0.257	0.000	0.000	0.000	0.000
45	A	44	MET	0	-0.066	-0.046	25.572	-0.458	-0.458	0.000	0.000	0.000	0.000
46	A	45	ALA	0	0.038	0.008	21.775	0.141	0.141	0.000	0.000	0.000	0.000
47	A	46	LEU	0	-0.041	-0.007	23.652	0.046	0.046	0.000	0.000	0.000	0.000
48	A	47	ASP	-1	-0.783	-0.887	16.929	-18.524	-18.524	0.000	0.000	0.000	0.000
49	A	48	LEU	0	-0.003	0.000	20.581	-0.060	-0.060	0.000	0.000	0.000	0.000
50	A	49	TYR	0	-0.018	-0.020	18.857	0.520	0.520	0.000	0.000	0.000	0.000
51	A	50	SER	0	-0.013	-0.005	16.595	-1.077	-1.077	0.000	0.000	0.000	0.000
52	A	51	GLY	0	0.050	0.025	14.009	-1.488	-1.488	0.000	0.000	0.000	0.000
53	A	52	SER	0	-0.022	-0.009	9.073	1.471	1.471	0.000	0.000	0.000	0.000
54	A	53	GLY	0	0.053	0.018	11.432	-0.688	-0.688	0.000	0.000	0.000	0.000
55	A	54	GLY	0	-0.046	-0.021	10.890	0.140	0.140	0.000	0.000	0.000	0.000
56	A	55	LEU	0	0.022	0.014	11.543	-0.511	-0.511	0.000	0.000	0.000	0.000
57	A	56	ALA	0	0.075	0.027	14.919	0.577	0.577	0.000	0.000	0.000	0.000
58	A	57	ILE	0	-0.030	-0.006	12.035	0.657	0.657	0.000	0.000	0.000	0.000
59	A	58	GLU	-1	-0.725	-0.851	12.570	-24.485	-24.485	0.000	0.000	0.000	0.000
60	A	59	ALA	0	0.037	0.006	14.916	0.680	0.680	0.000	0.000	0.000	0.000
61	A	60	VAL	0	0.015	0.019	18.122	0.462	0.462	0.000	0.000	0.000	0.000
62	A	61	SER	0	-0.055	-0.039	15.318	0.462	0.462	0.000	0.000	0.000	0.000
63	A	62	ARG	1	0.716	0.828	15.085	19.613	19.613	0.000	0.000	0.000	0.000
64	A	63	GLY	0	0.065	0.033	19.839	0.557	0.557	0.000	0.000	0.000	0.000
65	A	64	MET	0	-0.053	0.000	21.958	0.383	0.383	0.000	0.000	0.000	0.000
66	A	65	ASP	-1	-0.856	-0.917	22.851	-11.659	-11.659	0.000	0.000	0.000	0.000
67	A	66	LYS	1	0.819	0.883	23.096	11.302	11.302	0.000	0.000	0.000	0.000
68	A	67	SER	0	-0.008	-0.003	19.071	0.122	0.122	0.000	0.000	0.000	0.000
69	A	68	ILE	0	-0.038	-0.009	21.735	0.044	0.044	0.000	0.000	0.000	0.000
70	A	69	CYS	0	-0.021	-0.008	17.552	-0.231	-0.231	0.000	0.000	0.000	0.000
71	A	70	ILE	0	-0.009	0.008	20.424	0.346	0.346	0.000	0.000	0.000	0.000
72	A	71	GLU	0	-0.038	-0.048	15.801	-0.738	-0.738	0.000	0.000	0.000	0.000
73	A	72	LYS	1	1.022	1.017	20.729	13.332	13.332	0.000	0.000	0.000	0.000
74	A	73	ASN	0	-0.006	-0.026	18.422	1.323	1.323	0.000	0.000	0.000	0.000
75	A	74	PHE	0	0.078	0.021	19.404	-0.604	-0.604	0.000	0.000	0.000	0.000
76	A	75	ALA	0	-0.005	-0.002	17.066	-0.282	-0.282	0.000	0.000	0.000	0.000
77	A	76	ALA	0	0.037	0.024	14.606	-0.925	-0.925	0.000	0.000	0.000	0.000
78	A	77	LEU	0	0.017	0.016	14.807	-0.737	-0.737	0.000	0.000	0.000	0.000
79	A	78	LYS	1	0.924	0.951	13.919	18.638	18.638	0.000	0.000	0.000	0.000
80	A	79	VAL	0	-0.012	0.011	9.542	-0.100	-0.100	0.000	0.000	0.000	0.000
81	A	80	ILE	0	0.050	0.036	11.596	-0.896	-0.896	0.000	0.000	0.000	0.000
82	A	81	LYS	1	0.958	0.981	13.681	15.172	15.172	0.000	0.000	0.000	0.000
83	A	82	GLU	-1	-0.939	-0.971	9.277	-25.377	-25.377	0.000	0.000	0.000	0.000
84	A	83	ASN	0	-0.025	-0.040	8.430	-1.534	-1.534	0.000	0.000	0.000	0.000
85	A	84	ILE	0	0.057	0.039	11.193	0.126	0.126	0.000	0.000	0.000	0.000
86	A	85	ALA	0	-0.043	-0.005	14.397	0.670	0.670	0.000	0.000	0.000	0.000
87	A	86	ILE	0	-0.064	-0.024	8.484	0.624	0.624	0.000	0.000	0.000	0.000
88	A	87	THR	0	-0.019	-0.014	12.640	0.267	0.267	0.000	0.000	0.000	0.000
89	A	88	LYS	1	0.870	0.934	15.071	17.676	17.676	0.000	0.000	0.000	0.000
90	A	89	GLU	-1	-0.760	-0.819	17.953	-13.553	-13.553	0.000	0.000	0.000	0.000
91	A	90	PRO	0	-0.026	-0.023	19.572	-0.203	-0.203	0.000	0.000	0.000	0.000
92	A	91	GLU	-1	-0.854	-0.946	20.486	-12.933	-12.933	0.000	0.000	0.000	0.000
93	A	92	LYS	1	0.865	0.950	20.847	13.948	13.948	0.000	0.000	0.000	0.000
94	A	93	PHE	0	0.001	-0.015	16.889	-0.569	-0.569	0.000	0.000	0.000	0.000
95	A	94	GLU	-1	-0.773	-0.846	21.106	-10.865	-10.865	0.000	0.000	0.000	0.000
96	A	95	VAL	0	-0.029	-0.022	18.361	-0.548	-0.548	0.000	0.000	0.000	0.000
97	A	96	ARG	1	0.750	0.837	21.304	11.321	11.321	0.000	0.000	0.000	0.000
98	A	97	LYS	1	0.862	0.931	22.450	12.128	12.128	0.000	0.000	0.000	0.000
99	A	98	MET	0	-0.073	-0.017	24.117	0.483	0.483	0.000	0.000	0.000	0.000
100	A	99	ASP	-1	-0.889	-0.960	25.313	-11.138	-11.138	0.000	0.000	0.000	0.000
101	A	100	ALA	0	0.055	0.029	24.816	0.132	0.132	0.000	0.000	0.000	0.000
102	A	101	ASN	0	0.036	-0.001	26.686	-0.025	-0.025	0.000	0.000	0.000	0.000
103	A	102	ARG	1	0.891	0.934	30.338	9.844	9.844	0.000	0.000	0.000	0.000
104	A	103	ALA	0	0.012	0.005	27.559	0.216	0.216	0.000	0.000	0.000	0.000
105	A	104	LEU	0	0.024	0.021	28.358	0.127	0.127	0.000	0.000	0.000	0.000
106	A	105	GLU	-1	-0.762	-0.849	31.380	-8.293	-8.293	0.000	0.000	0.000	0.000
107	A	106	GLN	0	-0.057	-0.035	30.966	0.031	0.031	0.000	0.000	0.000	0.000
108	A	107	PHE	0	0.026	-0.007	26.359	0.008	0.008	0.000	0.000	0.000	0.000
109	A	108	TYR	0	0.020	0.029	32.586	0.184	0.184	0.000	0.000	0.000	0.000
110	A	109	GLU	-1	-0.994	-0.991	36.219	-8.128	-8.128	0.000	0.000	0.000	0.000
111	A	110	GLU	-1	-0.751	-0.861	31.491	-9.828	-9.828	0.000	0.000	0.000	0.000
112	A	111	LYS	1	0.830	0.926	35.544	7.908	7.908	0.000	0.000	0.000	0.000
113	A	112	LEU	0	-0.015	-0.001	29.665	-0.030	-0.030	0.000	0.000	0.000	0.000
114	A	113	GLN	0	-0.039	-0.029	32.382	0.109	0.109	0.000	0.000	0.000	0.000
115	A	114	PHE	0	-0.027	-0.017	26.502	-0.204	-0.204	0.000	0.000	0.000	0.000
116	A	115	ASP	-1	-0.734	-0.846	27.417	-10.517	-10.517	0.000	0.000	0.000	0.000
117	A	116	LEU	0	-0.035	-0.010	20.711	-0.249	-0.249	0.000	0.000	0.000	0.000
118	A	117	VAL	0	0.002	0.001	24.208	-0.043	-0.043	0.000	0.000	0.000	0.000
119	A	118	LEU	0	-0.009	0.002	18.301	-0.257	-0.257	0.000	0.000	0.000	0.000
120	A	119	LEU	0	0.003	-0.013	21.079	0.088	0.088	0.000	0.000	0.000	0.000
121	A	120	ASP	-1	-0.777	-0.858	15.630	-18.716	-18.716	0.000	0.000	0.000	0.000
122	A	121	PRO	0	-0.003	0.015	18.686	-0.243	-0.243	0.000	0.000	0.000	0.000
123	A	122	PRO	0	-0.009	-0.018	19.196	-0.171	-0.171	0.000	0.000	0.000	0.000
124	A	123	TYR	0	0.019	0.013	20.578	0.708	0.708	0.000	0.000	0.000	0.000
125	A	124	ALA	0	-0.022	-0.019	22.821	0.478	0.478	0.000	0.000	0.000	0.000
126	A	125	LYS	1	0.861	0.915	23.953	11.567	11.567	0.000	0.000	0.000	0.000
127	A	126	GLN	0	0.066	0.042	24.604	-0.099	-0.099	0.000	0.000	0.000	0.000
128	A	127	GLU	-1	-0.889	-0.926	25.861	-10.368	-10.368	0.000	0.000	0.000	0.000
129	A	128	ILE	0	0.033	0.012	23.846	0.274	0.274	0.000	0.000	0.000	0.000
130	A	129	VAL	0	0.008	0.006	27.989	0.087	0.087	0.000	0.000	0.000	0.000
131	A	130	SER	0	0.034	0.031	31.685	0.217	0.217	0.000	0.000	0.000	0.000
132	A	131	GLN	0	-0.007	-0.032	26.404	-0.144	-0.144	0.000	0.000	0.000	0.000
133	A	132	LEU	0	0.028	0.008	28.061	0.061	0.061	0.000	0.000	0.000	0.000
134	A	133	GLU	-1	-0.912	-0.961	31.453	-8.610	-8.610	0.000	0.000	0.000	0.000
135	A	134	LYS	1	0.775	0.874	32.950	8.810	8.810	0.000	0.000	0.000	0.000
136	A	135	MET	0	-0.021	-0.018	28.676	-0.012	-0.012	0.000	0.000	0.000	0.000
137	A	136	LEU	0	-0.006	0.020	33.268	0.154	0.154	0.000	0.000	0.000	0.000
138	A	137	GLU	-1	-0.859	-0.904	36.332	-7.914	-7.914	0.000	0.000	0.000	0.000
139	A	138	ARG	1	0.710	0.810	35.620	8.417	8.417	0.000	0.000	0.000	0.000
140	A	139	GLN	0	-0.010	-0.001	37.033	0.026	0.026	0.000	0.000	0.000	0.000
141	A	140	LEU	0	0.006	0.007	31.992	-0.035	-0.035	0.000	0.000	0.000	0.000
142	A	141	LEU	0	-0.035	-0.020	30.028	-0.437	-0.437	0.000	0.000	0.000	0.000
143	A	142	THR	0	0.032	-0.002	31.577	0.324	0.324	0.000	0.000	0.000	0.000
144	A	143	ASN	0	-0.017	-0.028	33.865	-0.074	-0.074	0.000	0.000	0.000	0.000
145	A	144	GLU	-1	-0.949	-0.972	32.556	-9.353	-9.353	0.000	0.000	0.000	0.000
146	A	145	ALA	0	-0.046	0.003	29.734	-0.375	-0.375	0.000	0.000	0.000	0.000
147	A	146	VAL	0	-0.061	-0.031	25.018	0.105	0.105	0.000	0.000	0.000	0.000
148	A	147	ILE	0	-0.008	-0.011	25.241	-0.383	-0.383	0.000	0.000	0.000	0.000
149	A	148	VAL	0	0.020	0.001	19.451	-0.029	-0.029	0.000	0.000	0.000	0.000
150	A	149	CYS	0	-0.043	-0.006	22.210	0.009	0.009	0.000	0.000	0.000	0.000
151	A	150	GLU	-1	-0.819	-0.907	15.743	-20.620	-20.620	0.000	0.000	0.000	0.000
152	A	151	THR	0	-0.008	-0.010	19.910	0.708	0.708	0.000	0.000	0.000	0.000
153	A	152	ASP	-1	-0.796	-0.892	20.097	-14.880	-14.880	0.000	0.000	0.000	0.000
154	A	153	LYS	1	0.930	0.968	21.485	14.796	14.796	0.000	0.000	0.000	0.000
155	A	154	THR	0	-0.101	-0.073	23.507	0.680	0.680	0.000	0.000	0.000	0.000
156	A	155	VAL	0	-0.033	-0.014	24.863	0.573	0.573	0.000	0.000	0.000	0.000
157	A	156	LYS	1	0.923	0.970	27.232	10.688	10.688	0.000	0.000	0.000	0.000
158	A	157	LEU	0	0.057	0.040	25.588	0.268	0.268	0.000	0.000	0.000	0.000
159	A	158	PRO	0	0.024	0.023	29.925	0.068	0.068	0.000	0.000	0.000	0.000
160	A	159	GLU	-1	-0.793	-0.898	32.505	-10.051	-10.051	0.000	0.000	0.000	0.000
161	A	160	THR	0	-0.072	-0.036	34.472	0.119	0.119	0.000	0.000	0.000	0.000
162	A	161	ILE	0	-0.009	0.005	31.031	0.020	0.020	0.000	0.000	0.000	0.000
163	A	162	GLY	0	0.035	0.018	35.257	-0.060	-0.060	0.000	0.000	0.000	0.000
164	A	163	THR	0	-0.003	-0.012	37.756	0.112	0.112	0.000	0.000	0.000	0.000
165	A	164	LEU	0	0.000	0.027	31.357	-0.073	-0.073	0.000	0.000	0.000	0.000
166	A	165	LYS	1	0.978	0.982	34.181	9.304	9.304	0.000	0.000	0.000	0.000
167	A	166	LYS	1	0.754	0.863	29.377	10.274	10.274	0.000	0.000	0.000	0.000
168	A	167	THR	0	-0.085	-0.067	29.242	0.237	0.237	0.000	0.000	0.000	0.000
169	A	168	ARG	0	0.021	0.027	25.663	0.164	0.164	0.000	0.000	0.000	0.000
170	A	169	GLU	-1	-0.772	-0.839	25.096	-11.641	-11.641	0.000	0.000	0.000	0.000
171	A	170	THR	0	-0.063	-0.031	20.969	0.174	0.174	0.000	0.000	0.000	0.000
172	A	171	VAL	0	-0.003	0.006	20.751	-0.448	-0.448	0.000	0.000	0.000	0.000
173	A	172	TYR	0	0.045	0.019	15.791	-0.087	-0.087	0.000	0.000	0.000	0.000
174	A	173	GLY	0	-0.003	-0.008	16.501	-0.981	-0.981	0.000	0.000	0.000	0.000
175	A	174	ILE	0	-0.030	-0.039	15.998	1.103	1.103	0.000	0.000	0.000	0.000
176	A	175	THR	0	0.009	0.016	14.706	0.902	0.902	0.000	0.000	0.000	0.000
177	A	176	GLN	0	-0.064	-0.030	17.758	0.201	0.201	0.000	0.000	0.000	0.000
178	A	177	VAL	0	0.024	0.011	18.231	-0.232	-0.232	0.000	0.000	0.000	0.000
179	A	178	THR	0	-0.031	-0.047	21.103	0.264	0.264	0.000	0.000	0.000	0.000
180	A	179	ILE	0	-0.005	0.003	22.178	-0.332	-0.332	0.000	0.000	0.000	0.000
181	A	180	TYR	0	-0.024	-0.037	26.017	0.330	0.330	0.000	0.000	0.000	0.000
182	A	181	ARG	1	0.925	0.944	27.432	11.053	11.053	0.000	0.000	0.000	0.000
183	A	182	GLN	-1	-0.913	-0.937	31.646	-8.749	-8.749	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:ALA)