FMO DATABASE

FMODB ID: M3M8Z

Calculation Name: 4P1N-A-Xray322

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4P1N

Chain ID: A

ChEMBL ID:

UniProt ID: W0TA43

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	198
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2127083.673783
FMO2-HF: Nuclear repulsion	2046983.340065
FMO2-HF: Total energy	-80100.333718
FMO2-MP2: Total energy	-80329.650801

3D Structure

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:566:ACE )

Summations of interaction energy for fragment #1(A:566:ACE )

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.
0.795	1.592	-0.005	-0.327	-0.464	0

Interaction energy analysis for fragmet #1(A:566:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.009 / q_NPA : -0.004

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].
3	A	568	ASP	-1	-0.871	-0.920	3.846	-0.054	0.743	-0.005	-0.327	-0.464
4	A	569	SER	0	-0.031	-0.020	6.555	0.041	0.041	0.000	0.000	0.000
5	A	570	ASN	0	0.010	-0.005	9.731	0.042	0.042	0.000	0.000	0.000
6	A	571	ILE	0	0.068	0.051	7.399	-0.129	-0.129	0.000	0.000	0.000
7	A	572	THR	0	-0.029	-0.023	9.903	0.075	0.075	0.000	0.000	0.000
8	A	573	PRO	0	0.042	0.011	11.688	0.028	0.028	0.000	0.000	0.000
9	A	574	PHE	0	0.041	0.028	6.930	-0.036	-0.036	0.000	0.000	0.000
10	A	575	VAL	0	0.010	0.004	11.188	0.084	0.084	0.000	0.000	0.000
11	A	576	GLU	-1	-0.907	-0.948	13.505	-0.218	-0.218	0.000	0.000	0.000
12	A	577	SER	0	0.006	0.006	13.574	0.040	0.040	0.000	0.000	0.000
13	A	578	LEU	0	0.016	0.001	11.259	0.052	0.052	0.000	0.000	0.000
14	A	579	SER	0	-0.008	-0.016	15.392	0.054	0.054	0.000	0.000	0.000
15	A	580	ALA	0	0.012	0.021	18.579	0.034	0.034	0.000	0.000	0.000
16	A	581	LYS	1	0.921	0.969	14.379	0.313	0.313	0.000	0.000	0.000
17	A	582	ALA	0	0.012	-0.003	19.282	0.024	0.024	0.000	0.000	0.000
18	A	583	PHE	0	-0.016	0.000	20.991	0.020	0.020	0.000	0.000	0.000
19	A	584	VAL	0	-0.005	-0.002	22.796	0.017	0.017	0.000	0.000	0.000
20	A	585	MET	0	-0.023	0.003	22.936	0.018	0.018	0.000	0.000	0.000
21	A	586	TYR	0	-0.004	-0.059	24.947	0.010	0.010	0.000	0.000	0.000
22	A	587	SER	0	-0.015	-0.019	26.804	0.011	0.011	0.000	0.000	0.000
23	A	588	PHE	0	-0.028	-0.014	28.343	0.010	0.010	0.000	0.000	0.000
24	A	589	ALA	0	0.027	-0.005	28.706	0.008	0.008	0.000	0.000	0.000
25	A	590	GLU	-1	-0.788	-0.872	30.631	-0.077	-0.077	0.000	0.000	0.000
26	A	591	MET	0	-0.025	-0.007	32.818	0.006	0.006	0.000	0.000	0.000
27	A	592	LYS	1	0.852	0.937	33.543	0.059	0.059	0.000	0.000	0.000
28	A	593	PHE	0	0.022	0.009	34.428	0.005	0.005	0.000	0.000	0.000
29	A	594	SER	0	-0.048	-0.034	36.378	0.004	0.004	0.000	0.000	0.000
30	A	595	GLN	0	-0.002	-0.013	38.815	0.000	0.000	0.000	0.000	0.000
31	A	596	ILE	0	-0.050	-0.016	38.228	0.003	0.003	0.000	0.000	0.000
32	A	597	LEU	0	-0.096	-0.032	39.535	0.002	0.002	0.000	0.000	0.000
33	A	598	NME	0	0.002	0.010	42.206	0.003	0.003	0.000	0.000	0.000
34	A	651	ACE	0	0.056	0.019	48.366	0.000	0.000	0.000	0.000	0.000
35	A	652	ASN	0	-0.067	-0.056	49.371	0.002	0.002	0.000	0.000	0.000
36	A	653	LEU	0	0.007	0.015	50.557	0.000	0.000	0.000	0.000	0.000
37	A	654	ILE	0	0.024	0.017	44.905	-0.001	-0.001	0.000	0.000	0.000
38	A	655	PRO	0	0.023	0.013	48.116	0.000	0.000	0.000	0.000	0.000
39	A	656	ALA	0	0.080	0.039	46.864	-0.002	-0.002	0.000	0.000	0.000
40	A	657	PRO	0	0.048	0.014	45.307	-0.001	-0.001	0.000	0.000	0.000
41	A	658	GLU	-1	-0.945	-0.963	43.511	-0.033	-0.033	0.000	0.000	0.000
42	A	659	LEU	0	-0.011	-0.014	42.116	-0.003	-0.003	0.000	0.000	0.000
43	A	660	LYS	1	0.953	0.982	41.238	0.026	0.026	0.000	0.000	0.000
44	A	661	LYS	1	0.901	0.955	37.506	0.037	0.037	0.000	0.000	0.000
45	A	662	LEU	0	-0.007	0.002	37.423	-0.003	-0.003	0.000	0.000	0.000
46	A	663	CYS	0	-0.050	-0.023	36.529	-0.004	-0.004	0.000	0.000	0.000
47	A	664	MET	0	0.021	0.006	33.398	-0.005	-0.005	0.000	0.000	0.000
48	A	665	GLU	-1	-0.801	-0.897	32.965	-0.050	-0.050	0.000	0.000	0.000
49	A	666	SER	0	-0.015	-0.008	31.649	-0.006	-0.006	0.000	0.000	0.000
50	A	667	LEU	0	0.021	0.010	30.477	-0.007	-0.007	0.000	0.000	0.000
51	A	668	LEU	0	0.015	-0.002	28.726	-0.007	-0.007	0.000	0.000	0.000
52	A	669	LEU	0	-0.004	0.016	26.971	-0.008	-0.008	0.000	0.000	0.000
53	A	670	TYR	0	0.016	-0.019	26.188	-0.011	-0.011	0.000	0.000	0.000
54	A	671	LEU	0	-0.009	0.006	25.499	-0.012	-0.012	0.000	0.000	0.000
55	A	672	LYS	1	0.906	0.953	20.232	0.105	0.105	0.000	0.000	0.000
56	A	673	SER	0	-0.005	-0.033	21.382	-0.019	-0.019	0.000	0.000	0.000
57	A	674	LEU	0	-0.022	-0.017	21.219	-0.022	-0.022	0.000	0.000	0.000
58	A	675	THR	0	-0.027	0.002	17.875	-0.014	-0.014	0.000	0.000	0.000
59	A	676	ILE	0	-0.012	-0.001	16.634	-0.030	-0.030	0.000	0.000	0.000
60	A	677	LEU	0	-0.026	-0.016	16.451	-0.046	-0.046	0.000	0.000	0.000
61	A	678	ALA	0	0.023	0.005	17.256	-0.032	-0.032	0.000	0.000	0.000
62	A	679	SER	0	-0.001	0.005	12.590	-0.060	-0.060	0.000	0.000	0.000
63	A	680	SER	0	0.067	0.032	12.277	-0.109	-0.109	0.000	0.000	0.000
64	A	681	MET	0	-0.035	-0.004	13.253	-0.081	-0.081	0.000	0.000	0.000
65	A	682	LYS	1	0.927	0.975	10.540	0.240	0.240	0.000	0.000	0.000
66	A	683	LEU	0	0.006	0.004	6.436	-0.022	-0.022	0.000	0.000	0.000
67	A	684	THR	0	0.006	-0.017	9.354	-0.134	-0.134	0.000	0.000	0.000
68	A	685	SER	0	-0.019	-0.012	11.831	0.029	0.029	0.000	0.000	0.000
69	A	686	LYS	1	0.878	0.942	6.830	0.160	0.160	0.000	0.000	0.000
70	A	687	TRP	0	-0.016	-0.015	7.486	0.128	0.128	0.000	0.000	0.000
71	A	688	TRP	0	-0.018	-0.004	8.716	0.127	0.127	0.000	0.000	0.000
72	A	689	TYR	0	-0.033	-0.030	11.976	0.078	0.078	0.000	0.000	0.000
73	A	690	GLU	-1	-0.875	-0.923	7.436	0.033	0.033	0.000	0.000	0.000
74	A	691	ASN	0	-0.026	-0.013	8.098	0.120	0.120	0.000	0.000	0.000
75	A	692	GLU	-1	-0.904	-0.954	10.487	0.014	0.014	0.000	0.000	0.000
76	A	693	SER	0	-0.074	-0.031	13.749	0.020	0.020	0.000	0.000	0.000
77	A	694	LYS	1	0.876	0.939	13.778	0.209	0.209	0.000	0.000	0.000
78	A	695	ASN	0	0.004	0.005	15.458	0.025	0.025	0.000	0.000	0.000
79	A	696	CYS	0	-0.010	0.004	15.473	-0.065	-0.065	0.000	0.000	0.000
80	A	697	THR	0	0.001	0.006	16.740	0.040	0.040	0.000	0.000	0.000
81	A	698	LEU	0	0.089	0.027	18.978	-0.007	-0.007	0.000	0.000	0.000
82	A	699	LYS	1	0.903	0.945	18.831	0.264	0.264	0.000	0.000	0.000
83	A	700	LEU	0	0.046	0.038	13.934	0.004	0.004	0.000	0.000	0.000
84	A	701	ASN	0	0.036	0.006	17.645	-0.007	-0.007	0.000	0.000	0.000
85	A	702	ILE	0	0.002	0.006	20.397	0.009	0.009	0.000	0.000	0.000
86	A	703	LEU	0	0.016	0.007	17.164	0.010	0.010	0.000	0.000	0.000
87	A	704	VAL	0	0.032	0.010	16.688	0.005	0.005	0.000	0.000	0.000
88	A	705	GLN	0	-0.092	-0.046	19.407	0.024	0.024	0.000	0.000	0.000
89	A	706	TRP	0	0.067	0.039	20.764	0.009	0.009	0.000	0.000	0.000
90	A	707	ILE	0	0.010	0.002	17.161	0.012	0.012	0.000	0.000	0.000
91	A	708	ARG	1	0.892	0.950	21.331	0.159	0.159	0.000	0.000	0.000
92	A	709	ASP	-1	-0.902	-0.948	23.214	-0.124	-0.124	0.000	0.000	0.000
93	A	710	ARG	1	0.885	0.928	23.856	0.143	0.143	0.000	0.000	0.000
94	A	711	PHE	0	-0.028	-0.012	20.962	0.008	0.008	0.000	0.000	0.000
95	A	712	ASN	0	0.022	-0.009	24.439	0.009	0.009	0.000	0.000	0.000
96	A	713	GLU	-1	-0.752	-0.792	27.804	-0.095	-0.095	0.000	0.000	0.000
97	A	714	CYS	0	-0.037	-0.024	26.091	0.007	0.007	0.000	0.000	0.000
98	A	715	LEU	0	-0.005	0.008	26.465	0.007	0.007	0.000	0.000	0.000
99	A	716	ASP	-1	-0.864	-0.928	28.700	-0.072	-0.072	0.000	0.000	0.000
100	A	717	LYS	1	0.755	0.858	31.616	0.090	0.090	0.000	0.000	0.000
101	A	718	ALA	0	0.015	-0.001	29.589	0.006	0.006	0.000	0.000	0.000
102	A	719	GLU	-1	-0.936	-0.953	31.624	-0.058	-0.058	0.000	0.000	0.000
103	A	720	PHE	0	-0.029	-0.014	33.754	0.006	0.006	0.000	0.000	0.000
104	A	721	LEU	0	-0.014	-0.018	33.285	0.005	0.005	0.000	0.000	0.000
105	A	722	ARG	1	0.956	0.981	32.961	0.054	0.054	0.000	0.000	0.000
106	A	723	LEU	0	-0.018	-0.004	35.926	0.004	0.004	0.000	0.000	0.000
107	A	724	LYS	1	0.962	0.983	39.130	0.045	0.045	0.000	0.000	0.000
108	A	725	LEU	0	0.042	0.006	36.175	0.003	0.003	0.000	0.000	0.000
109	A	726	HIS	0	-0.028	0.020	39.876	0.004	0.004	0.000	0.000	0.000
110	A	727	THR	0	-0.036	-0.029	41.449	0.002	0.002	0.000	0.000	0.000
111	A	728	LEU	0	-0.013	-0.018	43.539	0.001	0.001	0.000	0.000	0.000
112	A	729	ASN	0	-0.038	-0.053	40.965	0.003	0.003	0.000	0.000	0.000
113	A	730	GLN	0	-0.046	-0.002	44.816	0.003	0.003	0.000	0.000	0.000
114	A	731	SER	0	-0.075	-0.030	47.587	0.001	0.001	0.000	0.000	0.000
115	A	732	GLU	-1	-0.954	-0.980	46.477	-0.025	-0.025	0.000	0.000	0.000
116	A	733	ASP	-1	-0.942	-0.983	49.314	-0.016	-0.016	0.000	0.000	0.000
117	A	734	PRO	0	-0.019	0.018	45.836	0.001	0.001	0.000	0.000	0.000
118	A	735	GLN	0	0.033	0.009	48.817	0.000	0.000	0.000	0.000	0.000
119	A	736	VAL	0	-0.018	-0.017	46.346	0.001	0.001	0.000	0.000	0.000
120	A	737	LEU	0	-0.041	-0.020	42.757	-0.002	-0.002	0.000	0.000	0.000
121	A	738	ASP	-1	-0.969	-0.975	42.999	-0.009	-0.009	0.000	0.000	0.000
122	A	739	ASP	-1	-0.871	-0.921	42.331	-0.016	-0.016	0.000	0.000	0.000
123	A	740	GLU	-1	-0.883	-0.913	37.629	-0.023	-0.023	0.000	0.000	0.000
124	A	741	PRO	0	-0.156	-0.071	39.390	0.000	0.000	0.000	0.000	0.000
125	A	742	THR	0	-0.001	-0.049	32.797	-0.003	-0.003	0.000	0.000	0.000
126	A	743	ILE	0	-0.083	-0.036	32.564	-0.001	-0.001	0.000	0.000	0.000
127	A	744	PHE	0	0.052	0.017	29.707	-0.002	-0.002	0.000	0.000	0.000
128	A	745	VAL	0	0.005	-0.003	25.459	-0.002	-0.002	0.000	0.000	0.000
129	A	746	GLU	-1	-0.833	-0.934	24.456	-0.061	-0.061	0.000	0.000	0.000
130	A	747	LYS	1	0.918	0.971	26.864	0.036	0.036	0.000	0.000	0.000
131	A	748	LEU	0	-0.024	-0.006	30.065	0.000	0.000	0.000	0.000	0.000
132	A	749	ILE	0	-0.011	-0.014	23.959	-0.001	-0.001	0.000	0.000	0.000
133	A	750	TYR	0	-0.015	-0.005	27.741	0.000	0.000	0.000	0.000	0.000
134	A	751	ASP	-1	-0.858	-0.939	28.790	-0.042	-0.042	0.000	0.000	0.000
135	A	752	ARG	1	0.891	0.960	30.030	0.066	0.066	0.000	0.000	0.000
136	A	753	ALA	0	0.034	0.018	27.669	0.000	0.000	0.000	0.000	0.000
137	A	754	LEU	0	0.051	0.028	29.645	0.000	0.000	0.000	0.000	0.000
138	A	755	ASP	-1	-0.945	-0.958	32.440	-0.054	-0.054	0.000	0.000	0.000
139	A	756	ILE	0	0.000	0.014	29.980	0.002	0.002	0.000	0.000	0.000
140	A	757	SER	0	-0.008	0.002	31.676	0.002	0.002	0.000	0.000	0.000
141	A	758	ARG	1	0.924	0.925	33.345	0.045	0.045	0.000	0.000	0.000
142	A	759	ASN	0	-0.020	-0.005	36.667	0.005	0.005	0.000	0.000	0.000
143	A	760	ALA	0	0.041	0.020	34.966	0.002	0.002	0.000	0.000	0.000
144	A	761	ALA	0	0.039	0.026	36.920	0.002	0.002	0.000	0.000	0.000
145	A	762	ARG	1	0.827	0.893	38.358	0.042	0.042	0.000	0.000	0.000
146	A	763	LEU	0	-0.049	-0.020	39.043	0.001	0.001	0.000	0.000	0.000
147	A	764	GLU	-1	-0.851	-0.946	37.627	-0.042	-0.042	0.000	0.000	0.000
148	A	765	MET	0	-0.075	-0.044	40.737	0.002	0.002	0.000	0.000	0.000
149	A	766	GLU	-1	-0.890	-0.916	43.880	-0.035	-0.035	0.000	0.000	0.000
150	A	767	GLY	0	-0.001	0.002	44.199	0.001	0.001	0.000	0.000	0.000
151	A	768	GLY	0	0.002	-0.003	42.261	-0.002	-0.002	0.000	0.000	0.000
152	A	769	ASN	0	-0.038	-0.017	40.043	-0.002	-0.002	0.000	0.000	0.000
153	A	770	TYR	0	0.037	0.012	38.024	-0.002	-0.002	0.000	0.000	0.000
154	A	771	ASN	0	0.072	0.024	33.766	0.001	0.001	0.000	0.000	0.000
155	A	772	THR	0	-0.017	-0.009	33.852	-0.005	-0.005	0.000	0.000	0.000
156	A	773	CYS	0	-0.028	-0.004	34.211	-0.002	-0.002	0.000	0.000	0.000
157	A	774	GLU	-1	-0.899	-0.938	29.766	-0.090	-0.090	0.000	0.000	0.000
158	A	775	LEU	0	0.029	0.016	29.128	-0.006	-0.006	0.000	0.000	0.000
159	A	776	ALA	0	-0.008	0.002	29.160	-0.005	-0.005	0.000	0.000	0.000
160	A	777	TYR	0	-0.011	-0.013	29.782	-0.002	-0.002	0.000	0.000	0.000
161	A	778	ALA	0	0.035	-0.012	25.512	-0.003	-0.003	0.000	0.000	0.000
162	A	779	THR	0	-0.064	-0.032	24.937	-0.012	-0.012	0.000	0.000	0.000
163	A	780	SER	0	-0.031	-0.029	25.611	-0.005	-0.005	0.000	0.000	0.000
164	A	781	LEU	0	-0.006	0.001	23.105	0.002	0.002	0.000	0.000	0.000
165	A	782	TRP	0	0.064	0.030	17.048	-0.016	-0.016	0.000	0.000	0.000
166	A	783	MET	0	-0.062	-0.025	20.783	-0.004	-0.004	0.000	0.000	0.000
167	A	784	LEU	0	0.011	-0.009	22.608	0.002	0.002	0.000	0.000	0.000
168	A	785	GLU	-1	-0.945	-0.971	17.703	-0.170	-0.170	0.000	0.000	0.000
169	A	786	ILE	0	-0.054	-0.026	17.984	-0.008	-0.008	0.000	0.000	0.000
170	A	787	LEU	0	-0.088	-0.031	18.848	0.004	0.004	0.000	0.000	0.000
171	A	788	LEU	0	-0.049	-0.025	18.220	0.011	0.011	0.000	0.000	0.000
172	A	789	ASP	-1	-0.862	-0.926	13.005	-0.271	-0.271	0.000	0.000	0.000
173	A	790	GLU	-1	-0.882	-0.945	10.609	-0.107	-0.107	0.000	0.000	0.000
174	A	791	HIS	0	-0.067	-0.029	8.332	0.015	0.015	0.000	0.000	0.000
175	A	792	LEU	0	-0.046	-0.024	13.207	-0.010	-0.010	0.000	0.000	0.000
176	A	793	SER	0	-0.018	0.008	16.503	0.017	0.017	0.000	0.000	0.000
177	A	794	NME	0	0.014	0.017	19.259	-0.005	-0.005	0.000	0.000	0.000
178	A	809	ACE	0	-0.015	-0.021	27.920	0.001	0.001	0.000	0.000	0.000
179	A	810	ASP	-1	-0.749	-0.872	23.222	-0.010	-0.010	0.000	0.000	0.000
180	A	811	GLU	-1	-0.807	-0.904	22.863	0.007	0.007	0.000	0.000	0.000
181	A	812	SER	0	0.021	0.014	25.694	-0.001	-0.001	0.000	0.000	0.000
182	A	813	ASP	-1	-0.877	-0.936	26.849	-0.022	-0.022	0.000	0.000	0.000
183	A	814	LYS	1	0.857	0.914	20.398	-0.001	-0.001	0.000	0.000	0.000
184	A	815	GLU	-1	-0.976	-0.991	23.866	0.000	0.000	0.000	0.000	0.000
185	A	816	MET	0	-0.020	-0.016	25.747	-0.004	-0.004	0.000	0.000	0.000
186	A	817	ILE	0	-0.004	-0.008	23.019	-0.004	-0.004	0.000	0.000	0.000
187	A	818	ARG	1	0.821	0.903	20.313	-0.005	-0.005	0.000	0.000	0.000
188	A	819	LYS	1	0.896	0.962	23.309	0.008	0.008	0.000	0.000	0.000
189	A	820	TYR	0	-0.022	-0.009	26.479	-0.001	-0.001	0.000	0.000	0.000
190	A	821	VAL	0	0.020	0.012	21.871	-0.002	-0.002	0.000	0.000	0.000
191	A	822	SER	0	0.049	0.022	25.090	-0.005	-0.005	0.000	0.000	0.000
192	A	823	SER	0	-0.004	0.008	26.753	0.000	0.000	0.000	0.000	0.000
193	A	824	ILE	0	0.016	0.003	27.418	0.001	0.001	0.000	0.000	0.000
194	A	825	ALA	0	0.013	0.002	25.133	-0.003	-0.003	0.000	0.000	0.000
195	A	826	ASN	0	-0.110	-0.056	27.164	0.004	0.004	0.000	0.000	0.000
196	A	827	ARG	1	0.792	0.904	30.222	0.042	0.042	0.000	0.000	0.000
197	A	828	LEU	0	-0.030	-0.001	27.026	0.000	0.000	0.000	0.000	0.000
198	A	829	NME	0	0.011	0.020	26.941	0.002	0.002	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:566:ACE )