FMO DATABASE

FMODB ID: Z99VN

Calculation Name: 6NU2-K-Other547

Preferred Name: Aurora kinase A-interacting protein

Target Type: SINGLE PROTEIN

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6NU2

Chain ID: K

ChEMBL ID: CHEMBL5910

UniProt ID: Q9NWT8

Base Structure: ElectronMicroscopy

Registration Date: 2025-10-06

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	177
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1686460.498853
FMO2-HF: Nuclear repulsion	1614495.46792
FMO2-HF: Total energy	-71965.030933
FMO2-MP2: Total energy	-72174.613868

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:2:SER)

Summations of interaction energy for fragment #1(A:2:SER)

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.
33.881	38.133	5.389	-4.473	-5.168	-0.043

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.869 / q_NPA : 0.924

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	4	PHE	0	0.048	0.024	2.462	-6.663	-2.668	5.391	-4.461	-4.925	-0.043
4	A	5	SER	0	0.060	0.037	5.099	2.666	2.738	-0.001	-0.003	-0.068	0.000
8	A	9	GLN	0	0.018	0.010	4.695	-5.966	-5.781	-0.001	-0.009	-0.175	0.000
5	A	6	ARG	1	0.991	0.986	8.612	23.736	23.736	0.000	0.000	0.000	0.000
6	A	7	ALA	0	0.059	0.039	10.229	-0.135	-0.135	0.000	0.000	0.000	0.000
7	A	8	PRO	0	0.028	0.006	9.189	0.310	0.310	0.000	0.000	0.000	0.000
9	A	10	GLN	0	-0.016	-0.007	8.045	0.461	0.461	0.000	0.000	0.000	0.000
10	A	11	TRP	0	0.029	0.005	11.389	0.902	0.902	0.000	0.000	0.000	0.000
11	A	12	ALA	0	0.004	0.000	8.690	0.695	0.695	0.000	0.000	0.000	0.000
12	A	13	THR	0	-0.062	-0.030	9.211	0.535	0.535	0.000	0.000	0.000	0.000
13	A	14	PHE	0	-0.055	-0.030	11.006	1.115	1.115	0.000	0.000	0.000	0.000
14	A	15	ALA	0	0.025	0.039	13.740	1.274	1.274	0.000	0.000	0.000	0.000
15	A	16	ARG	1	0.849	0.927	15.423	14.198	14.198	0.000	0.000	0.000	0.000
16	A	17	ILE	0	0.008	0.009	15.464	0.032	0.032	0.000	0.000	0.000	0.000
17	A	18	TRP	0	0.025	-0.006	19.562	0.943	0.943	0.000	0.000	0.000	0.000
18	A	19	TYR	0	-0.023	-0.025	18.927	-0.340	-0.340	0.000	0.000	0.000	0.000
19	A	20	LEU	0	0.035	0.023	24.395	0.445	0.445	0.000	0.000	0.000	0.000
20	A	21	LEU	0	-0.045	-0.036	27.623	-0.073	-0.073	0.000	0.000	0.000	0.000
21	A	22	ASP	-1	-0.744	-0.876	30.353	-8.687	-8.687	0.000	0.000	0.000	0.000
22	A	23	GLY	0	-0.030	-0.005	33.758	-0.010	-0.010	0.000	0.000	0.000	0.000
23	A	24	LYS	1	0.968	0.985	37.085	7.572	7.572	0.000	0.000	0.000	0.000
24	A	25	MET	0	0.031	0.023	39.451	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	26	GLN	0	0.013	0.002	34.254	-0.100	-0.100	0.000	0.000	0.000	0.000
26	A	27	PRO	0	0.017	0.012	37.937	0.114	0.114	0.000	0.000	0.000	0.000
27	A	28	PRO	0	0.047	0.020	37.544	-0.236	-0.236	0.000	0.000	0.000	0.000
28	A	29	GLY	0	-0.007	-0.003	36.702	-0.190	-0.190	0.000	0.000	0.000	0.000
29	A	30	LYS	1	0.956	0.974	32.637	8.866	8.866	0.000	0.000	0.000	0.000
30	A	31	LEU	0	0.075	0.047	32.394	-0.286	-0.286	0.000	0.000	0.000	0.000
31	A	32	ALA	0	0.029	0.005	31.896	-0.284	-0.284	0.000	0.000	0.000	0.000
32	A	33	ALA	0	-0.003	0.012	32.022	-0.195	-0.195	0.000	0.000	0.000	0.000
33	A	34	MET	0	-0.012	-0.006	27.956	-0.361	-0.361	0.000	0.000	0.000	0.000
34	A	35	ALA	0	0.059	0.033	27.299	-0.437	-0.437	0.000	0.000	0.000	0.000
35	A	36	SER	0	-0.035	-0.036	27.979	-0.299	-0.299	0.000	0.000	0.000	0.000
36	A	37	ILE	0	-0.005	-0.007	24.523	-0.265	-0.265	0.000	0.000	0.000	0.000
37	A	38	ARG	1	0.946	0.983	22.255	12.511	12.511	0.000	0.000	0.000	0.000
38	A	39	LEU	0	-0.010	-0.004	23.550	-0.428	-0.428	0.000	0.000	0.000	0.000
39	A	40	GLN	0	-0.020	-0.037	25.170	0.156	0.156	0.000	0.000	0.000	0.000
40	A	41	GLY	0	0.045	0.031	21.353	-0.196	-0.196	0.000	0.000	0.000	0.000
41	A	42	LEU	0	-0.062	-0.025	20.619	-0.505	-0.505	0.000	0.000	0.000	0.000
42	A	43	HIS	0	-0.062	-0.024	18.821	0.498	0.498	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.849	0.930	16.101	16.178	16.178	0.000	0.000	0.000	0.000
44	A	45	PRO	0	0.009	0.000	13.305	0.617	0.617	0.000	0.000	0.000	0.000
45	A	46	VAL	0	-0.022	-0.007	13.218	0.193	0.193	0.000	0.000	0.000	0.000
46	A	47	TYR	0	0.043	0.032	16.470	0.545	0.545	0.000	0.000	0.000	0.000
47	A	48	HIS	0	0.061	0.002	20.179	0.279	0.279	0.000	0.000	0.000	0.000
48	A	49	ALA	0	0.017	0.019	22.347	-0.090	-0.090	0.000	0.000	0.000	0.000
49	A	50	LEU	0	-0.025	-0.023	24.033	0.260	0.260	0.000	0.000	0.000	0.000
50	A	51	SER	0	-0.063	-0.040	19.179	-0.294	-0.294	0.000	0.000	0.000	0.000
51	A	52	ASP	-1	-0.880	-0.931	20.573	-12.590	-12.590	0.000	0.000	0.000	0.000
52	A	53	CYS	0	-0.072	-0.011	18.546	-0.084	-0.084	0.000	0.000	0.000	0.000
53	A	54	GLY	0	0.049	0.007	20.354	0.500	0.500	0.000	0.000	0.000	0.000
54	A	55	ASP	-1	-0.775	-0.856	19.318	-16.512	-16.512	0.000	0.000	0.000	0.000
55	A	56	HIS	0	-0.029	-0.025	22.226	0.341	0.341	0.000	0.000	0.000	0.000
56	A	57	VAL	0	-0.032	-0.014	25.002	-0.245	-0.245	0.000	0.000	0.000	0.000
57	A	58	VAL	0	0.046	0.029	27.703	0.382	0.382	0.000	0.000	0.000	0.000
58	A	59	ILE	0	-0.048	-0.024	30.244	-0.065	-0.065	0.000	0.000	0.000	0.000
59	A	60	MET	0	0.034	0.037	33.083	0.137	0.137	0.000	0.000	0.000	0.000
60	A	61	ASN	0	-0.076	-0.056	35.472	0.256	0.256	0.000	0.000	0.000	0.000
61	A	62	THR	0	-0.021	-0.038	37.588	0.122	0.122	0.000	0.000	0.000	0.000
62	A	63	ARG	1	0.838	0.882	39.858	7.233	7.233	0.000	0.000	0.000	0.000
63	A	64	HIS	0	0.021	0.017	41.352	0.224	0.224	0.000	0.000	0.000	0.000
64	A	65	ILE	0	-0.011	0.005	39.289	-0.108	-0.108	0.000	0.000	0.000	0.000
65	A	66	ALA	0	0.023	0.008	41.903	0.213	0.213	0.000	0.000	0.000	0.000
66	A	67	PHE	0	-0.036	-0.022	42.818	-0.186	-0.186	0.000	0.000	0.000	0.000
67	A	68	SER	0	0.022	0.019	43.945	0.073	0.073	0.000	0.000	0.000	0.000
68	A	69	GLY	0	0.021	0.000	46.065	0.011	0.011	0.000	0.000	0.000	0.000
69	A	70	ASN	0	0.050	0.017	49.707	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	71	LYS	1	0.907	0.946	44.310	7.036	7.036	0.000	0.000	0.000	0.000
71	A	72	TRP	0	0.022	0.014	45.884	-0.014	-0.014	0.000	0.000	0.000	0.000
72	A	73	GLU	-1	-0.823	-0.918	50.806	-5.855	-5.855	0.000	0.000	0.000	0.000
73	A	74	GLN	0	-0.023	-0.011	51.974	-0.012	-0.012	0.000	0.000	0.000	0.000
74	A	75	LYS	1	0.874	0.941	44.252	6.948	6.948	0.000	0.000	0.000	0.000
75	A	76	VAL	0	0.031	0.011	50.141	-0.033	-0.033	0.000	0.000	0.000	0.000
76	A	77	TYR	0	-0.023	-0.020	43.172	-0.137	-0.137	0.000	0.000	0.000	0.000
77	A	78	SER	0	0.004	0.002	49.520	0.036	0.036	0.000	0.000	0.000	0.000
78	A	79	SER	0	-0.042	-0.031	49.822	-0.158	-0.158	0.000	0.000	0.000	0.000
79	A	80	HIS	0	-0.013	-0.006	51.578	0.165	0.165	0.000	0.000	0.000	0.000
80	A	81	THR	0	-0.049	-0.011	52.844	-0.090	-0.090	0.000	0.000	0.000	0.000
81	A	82	GLY	0	0.030	0.014	54.427	0.035	0.035	0.000	0.000	0.000	0.000
82	A	83	TYR	0	0.019	0.016	55.627	0.073	0.073	0.000	0.000	0.000	0.000
83	A	84	PRO	0	0.062	0.022	59.006	-0.061	-0.061	0.000	0.000	0.000	0.000
84	A	85	GLY	0	0.048	0.021	61.376	0.042	0.042	0.000	0.000	0.000	0.000
85	A	86	GLY	0	-0.005	0.015	58.417	0.003	0.003	0.000	0.000	0.000	0.000
86	A	87	PHE	0	-0.027	-0.027	54.794	-0.152	-0.152	0.000	0.000	0.000	0.000
87	A	88	ARG	1	0.945	0.979	53.069	5.902	5.902	0.000	0.000	0.000	0.000
88	A	89	GLN	0	0.035	-0.005	54.401	-0.169	-0.169	0.000	0.000	0.000	0.000
89	A	90	VAL	0	0.009	0.025	52.132	0.097	0.097	0.000	0.000	0.000	0.000
90	A	91	THR	0	0.047	0.026	52.289	-0.112	-0.112	0.000	0.000	0.000	0.000
91	A	92	ALA	0	0.028	0.006	47.948	-0.068	-0.068	0.000	0.000	0.000	0.000
92	A	93	ALA	0	0.044	0.030	49.162	-0.115	-0.115	0.000	0.000	0.000	0.000
93	A	94	GLN	0	0.000	-0.006	51.420	-0.029	-0.029	0.000	0.000	0.000	0.000
94	A	95	LEU	0	-0.050	-0.019	46.116	-0.011	-0.011	0.000	0.000	0.000	0.000
95	A	96	HIS	0	-0.026	-0.023	43.936	-0.063	-0.063	0.000	0.000	0.000	0.000
96	A	97	LEU	0	-0.021	-0.012	48.192	-0.047	-0.047	0.000	0.000	0.000	0.000
97	A	98	ARG	1	0.894	0.954	50.668	5.821	5.821	0.000	0.000	0.000	0.000
98	A	99	ASP	-1	-0.840	-0.927	44.816	-7.104	-7.104	0.000	0.000	0.000	0.000
99	A	100	PRO	0	-0.003	0.011	44.299	-0.087	-0.087	0.000	0.000	0.000	0.000
100	A	101	VAL	0	-0.019	0.001	39.808	-0.225	-0.225	0.000	0.000	0.000	0.000
101	A	102	ALA	0	0.018	0.023	41.152	-0.149	-0.149	0.000	0.000	0.000	0.000
102	A	103	ILE	0	-0.012	-0.009	41.625	-0.131	-0.131	0.000	0.000	0.000	0.000
103	A	104	VAL	0	0.036	0.004	35.907	-0.038	-0.038	0.000	0.000	0.000	0.000
104	A	105	LYS	1	1.013	1.023	37.416	7.660	7.660	0.000	0.000	0.000	0.000
105	A	106	LEU	0	0.003	-0.011	38.187	-0.103	-0.103	0.000	0.000	0.000	0.000
106	A	107	ALA	0	-0.042	-0.012	38.183	-0.016	-0.016	0.000	0.000	0.000	0.000
107	A	108	ILE	0	0.030	0.021	32.636	-0.077	-0.077	0.000	0.000	0.000	0.000
108	A	109	TYR	0	0.016	0.002	35.037	-0.145	-0.145	0.000	0.000	0.000	0.000
109	A	110	GLY	0	-0.012	-0.003	37.102	0.059	0.059	0.000	0.000	0.000	0.000
110	A	111	MET	0	-0.057	-0.018	33.629	0.044	0.044	0.000	0.000	0.000	0.000
111	A	112	LEU	0	0.028	0.024	30.229	-0.066	-0.066	0.000	0.000	0.000	0.000
112	A	113	PRO	0	0.014	0.017	30.254	0.354	0.354	0.000	0.000	0.000	0.000
113	A	114	LYS	1	0.826	0.896	33.553	8.435	8.435	0.000	0.000	0.000	0.000
114	A	115	ASN	0	0.023	0.005	30.680	0.200	0.200	0.000	0.000	0.000	0.000
115	A	116	LEU	0	0.049	0.011	33.912	0.038	0.038	0.000	0.000	0.000	0.000
116	A	117	HIS	0	0.056	0.035	27.730	0.270	0.270	0.000	0.000	0.000	0.000
117	A	118	ARG	1	0.896	0.980	31.010	8.148	8.148	0.000	0.000	0.000	0.000
118	A	119	ARG	1	0.948	0.978	33.077	8.034	8.034	0.000	0.000	0.000	0.000
119	A	120	THR	0	0.033	0.004	29.541	-0.125	-0.125	0.000	0.000	0.000	0.000
120	A	121	MET	0	-0.001	-0.009	27.661	-0.240	-0.240	0.000	0.000	0.000	0.000
121	A	122	MET	0	-0.062	-0.026	29.924	-0.055	-0.055	0.000	0.000	0.000	0.000
122	A	123	GLU	-1	-0.926	-0.961	32.030	-9.044	-9.044	0.000	0.000	0.000	0.000
123	A	124	ARG	1	0.821	0.924	24.886	11.591	11.591	0.000	0.000	0.000	0.000
124	A	125	LEU	0	-0.018	-0.002	28.389	-0.316	-0.316	0.000	0.000	0.000	0.000
125	A	126	HIS	0	0.024	0.021	29.111	0.550	0.550	0.000	0.000	0.000	0.000
126	A	127	LEU	0	-0.054	-0.033	32.927	-0.056	-0.056	0.000	0.000	0.000	0.000
127	A	128	PHE	0	0.083	0.032	33.156	0.136	0.136	0.000	0.000	0.000	0.000
128	A	129	PRO	0	-0.038	-0.018	37.774	-0.043	-0.043	0.000	0.000	0.000	0.000
129	A	130	ASP	-1	-0.849	-0.912	39.891	-7.124	-7.124	0.000	0.000	0.000	0.000
130	A	131	GLU	-1	-0.791	-0.903	37.305	-8.677	-8.677	0.000	0.000	0.000	0.000
131	A	132	TYR	0	-0.058	-0.004	37.019	-0.163	-0.163	0.000	0.000	0.000	0.000
132	A	133	ILE	0	0.010	-0.005	31.921	0.011	0.011	0.000	0.000	0.000	0.000
133	A	134	PRO	0	-0.003	-0.003	33.351	0.022	0.022	0.000	0.000	0.000	0.000
134	A	135	GLU	-1	-0.764	-0.865	31.475	-10.195	-10.195	0.000	0.000	0.000	0.000
135	A	136	ASP	-1	-0.927	-0.961	29.373	-10.309	-10.309	0.000	0.000	0.000	0.000
136	A	137	ILE	0	-0.016	-0.013	27.931	-0.400	-0.400	0.000	0.000	0.000	0.000
137	A	138	LEU	0	-0.027	-0.023	27.738	-0.401	-0.401	0.000	0.000	0.000	0.000
138	A	139	LYS	1	0.842	0.904	25.919	10.263	10.263	0.000	0.000	0.000	0.000
139	A	140	ASN	0	-0.072	-0.030	23.727	-0.237	-0.237	0.000	0.000	0.000	0.000
140	A	141	LEU	0	-0.045	-0.012	22.915	-0.535	-0.535	0.000	0.000	0.000	0.000
141	A	142	VAL	0	-0.015	-0.008	17.994	-0.302	-0.302	0.000	0.000	0.000	0.000
142	A	143	GLU	-1	-0.963	-0.981	17.726	-17.002	-17.002	0.000	0.000	0.000	0.000
143	A	144	GLU	-1	-0.904	-0.956	22.271	-10.616	-10.616	0.000	0.000	0.000	0.000
144	A	145	LEU	0	-0.066	-0.025	24.028	-0.250	-0.250	0.000	0.000	0.000	0.000
145	A	146	PRO	0	0.009	-0.001	25.014	0.417	0.417	0.000	0.000	0.000	0.000
146	A	147	GLN	0	0.024	0.008	27.880	0.203	0.203	0.000	0.000	0.000	0.000
147	A	148	PRO	0	-0.070	-0.033	31.399	0.052	0.052	0.000	0.000	0.000	0.000
148	A	149	ARG	1	0.826	0.899	32.878	7.784	7.784	0.000	0.000	0.000	0.000
149	A	150	LYS	1	1.000	0.994	35.761	8.277	8.277	0.000	0.000	0.000	0.000
150	A	151	ILE	0	0.058	0.033	36.997	0.091	0.091	0.000	0.000	0.000	0.000
151	A	152	PRO	0	-0.084	-0.051	39.986	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	153	LYS	1	0.914	0.996	42.051	7.491	7.491	0.000	0.000	0.000	0.000
153	A	154	ARG	1	0.862	0.928	44.295	6.957	6.957	0.000	0.000	0.000	0.000
154	A	155	LEU	0	0.069	0.007	47.852	-0.080	-0.080	0.000	0.000	0.000	0.000
155	A	156	ASP	-1	-0.901	-0.950	49.541	-6.258	-6.258	0.000	0.000	0.000	0.000
156	A	157	GLU	-1	-0.869	-0.928	44.059	-7.347	-7.347	0.000	0.000	0.000	0.000
157	A	158	TYR	0	-0.098	-0.050	44.976	-0.199	-0.199	0.000	0.000	0.000	0.000
158	A	159	THR	0	-0.013	-0.001	45.761	-0.031	-0.031	0.000	0.000	0.000	0.000
159	A	160	GLN	0	-0.007	-0.030	48.655	0.023	0.023	0.000	0.000	0.000	0.000
160	A	161	GLU	-1	-0.915	-0.942	47.428	-6.720	-6.720	0.000	0.000	0.000	0.000
161	A	162	GLU	-1	-0.892	-0.965	43.784	-7.261	-7.261	0.000	0.000	0.000	0.000
162	A	163	ILE	0	-0.064	-0.026	48.547	0.059	0.059	0.000	0.000	0.000	0.000
163	A	164	ASP	-1	-0.849	-0.917	52.016	-5.765	-5.765	0.000	0.000	0.000	0.000
164	A	165	ALA	0	-0.055	-0.017	49.875	0.075	0.075	0.000	0.000	0.000	0.000
165	A	166	PHE	0	-0.055	-0.016	50.653	-0.028	-0.028	0.000	0.000	0.000	0.000
166	A	167	PRO	0	-0.020	0.000	52.921	0.128	0.128	0.000	0.000	0.000	0.000
167	A	168	ARG	1	0.952	0.959	56.225	5.338	5.338	0.000	0.000	0.000	0.000
168	A	169	LEU	0	0.012	-0.005	55.751	0.002	0.002	0.000	0.000	0.000	0.000
169	A	170	TRP	0	-0.029	-0.011	59.870	0.075	0.075	0.000	0.000	0.000	0.000
170	A	171	THR	0	0.000	-0.002	63.646	-0.047	-0.047	0.000	0.000	0.000	0.000
171	A	172	PRO	0	0.002	0.010	65.872	0.048	0.048	0.000	0.000	0.000	0.000
172	A	173	PRO	0	-0.018	-0.020	68.838	0.013	0.013	0.000	0.000	0.000	0.000
173	A	174	GLU	-1	-0.936	-0.966	72.005	-4.383	-4.383	0.000	0.000	0.000	0.000
174	A	175	ASP	-1	-0.936	-0.961	73.317	-4.158	-4.158	0.000	0.000	0.000	0.000
175	A	176	TYR	0	-0.055	-0.028	69.638	0.040	0.040	0.000	0.000	0.000	0.000
176	A	177	ARG	1	0.866	0.921	72.380	4.263	4.263	0.000	0.000	0.000	0.000
177	A	178	LEU	-1	-0.902	-0.928	67.371	-4.543	-4.543	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)