FMO DATABASE

FMODB ID: 9GY72

Calculation Name: 4P1N-B-Xray322

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4P1N

Chain ID: B

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	216
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2524598.617799
FMO2-HF: Nuclear repulsion	2436470.551571
FMO2-HF: Total energy	-88128.066228
FMO2-MP2: Total energy	-88380.12216

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(B:567:ACE )

Summations of interaction energy for fragment #1(B:567: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.
2.631	4.105	0.847	-1.088	-1.235	0

Interaction energy analysis for fragmet #1(B:567:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.005 / q_NPA : -0.005

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	B	569	SER	0	-0.024	-0.016	3.871	1.187	2.019	-0.004	-0.344	-0.484
4	B	570	ASN	0	-0.038	-0.033	2.572	0.093	0.437	0.849	-0.630	-0.564
5	B	571	ILE	0	0.048	0.034	4.380	0.082	0.179	0.000	-0.021	-0.077
6	B	572	THR	0	0.015	0.002	5.510	0.081	0.081	0.000	0.000	0.000
7	B	573	PRO	0	0.037	0.022	7.236	0.009	0.009	0.000	0.000	0.000
8	B	574	PHE	0	0.002	0.006	6.521	0.042	0.042	0.000	0.000	0.000
9	B	575	VAL	0	0.021	0.013	9.172	-0.042	-0.042	0.000	0.000	0.000
10	B	576	GLU	-1	-0.901	-0.967	11.420	0.055	0.055	0.000	0.000	0.000
11	B	577	SER	0	-0.029	-0.003	12.392	-0.009	-0.009	0.000	0.000	0.000
12	B	578	LEU	0	0.028	0.012	12.137	-0.017	-0.017	0.000	0.000	0.000
13	B	579	SER	0	0.002	-0.009	15.228	-0.026	-0.026	0.000	0.000	0.000
14	B	580	ALA	0	-0.009	0.004	17.082	-0.012	-0.012	0.000	0.000	0.000
15	B	581	LYS	1	0.960	0.985	15.337	-0.211	-0.211	0.000	0.000	0.000
16	B	582	ALA	0	-0.003	0.003	19.302	-0.009	-0.009	0.000	0.000	0.000
17	B	583	PHE	0	-0.014	-0.001	21.086	-0.007	-0.007	0.000	0.000	0.000
18	B	584	VAL	0	0.004	0.014	22.930	-0.005	-0.005	0.000	0.000	0.000
19	B	585	MET	0	-0.011	0.006	24.095	-0.004	-0.004	0.000	0.000	0.000
20	B	586	TYR	0	-0.002	-0.042	25.160	-0.004	-0.004	0.000	0.000	0.000
21	B	587	SER	0	-0.017	-0.033	26.872	-0.005	-0.005	0.000	0.000	0.000
22	B	588	PHE	0	-0.069	-0.028	28.730	-0.002	-0.002	0.000	0.000	0.000
23	B	589	ALA	0	0.062	0.012	29.713	-0.002	-0.002	0.000	0.000	0.000
24	B	590	GLU	-1	-0.778	-0.859	30.705	0.002	0.002	0.000	0.000	0.000
25	B	591	MET	0	-0.061	-0.013	32.960	-0.002	-0.002	0.000	0.000	0.000
26	B	592	LYS	1	0.851	0.898	34.646	-0.028	-0.028	0.000	0.000	0.000
27	B	593	PHE	0	0.027	0.015	34.893	-0.002	-0.002	0.000	0.000	0.000
28	B	594	SER	0	0.027	-0.006	36.823	-0.002	-0.002	0.000	0.000	0.000
29	B	595	GLN	0	-0.111	-0.041	38.715	-0.001	-0.001	0.000	0.000	0.000
30	B	596	ILE	0	-0.038	-0.010	38.953	0.000	0.000	0.000	0.000	0.000
31	B	597	LEU	0	-0.086	-0.030	38.994	-0.002	-0.002	0.000	0.000	0.000
32	B	598	NME	0	0.002	0.005	42.852	0.001	0.001	0.000	0.000	0.000
33	B	653	ACE	0	-0.011	-0.020	52.443	0.000	0.000	0.000	0.000	0.000
34	B	654	ILE	0	-0.008	-0.014	46.584	0.000	0.000	0.000	0.000	0.000
35	B	655	PRO	0	0.017	0.023	49.097	-0.001	-0.001	0.000	0.000	0.000
36	B	656	ALA	0	0.088	0.042	48.890	0.001	0.001	0.000	0.000	0.000
37	B	657	PRO	0	0.035	0.015	47.984	0.000	0.000	0.000	0.000	0.000
38	B	658	GLU	-1	-0.936	-0.971	45.368	0.016	0.016	0.000	0.000	0.000
39	B	659	LEU	0	0.002	0.001	44.147	0.001	0.001	0.000	0.000	0.000
40	B	660	LYS	1	0.904	0.929	43.068	-0.014	-0.014	0.000	0.000	0.000
41	B	661	LYS	1	0.935	0.985	41.110	-0.024	-0.024	0.000	0.000	0.000
42	B	662	LEU	0	0.014	0.009	39.739	0.002	0.002	0.000	0.000	0.000
43	B	663	CYS	0	-0.039	-0.021	38.376	0.000	0.000	0.000	0.000	0.000
44	B	664	MET	0	0.022	0.006	37.388	0.000	0.000	0.000	0.000	0.000
45	B	665	GLU	-1	-0.825	-0.903	35.667	0.028	0.028	0.000	0.000	0.000
46	B	666	SER	0	-0.006	-0.008	33.919	0.001	0.001	0.000	0.000	0.000
47	B	667	LEU	0	0.001	0.004	32.716	0.000	0.000	0.000	0.000	0.000
48	B	668	LEU	0	0.038	0.016	31.689	0.001	0.001	0.000	0.000	0.000
49	B	669	LEU	0	-0.019	0.000	29.295	0.004	0.004	0.000	0.000	0.000
50	B	670	TYR	0	-0.022	-0.050	27.998	0.002	0.002	0.000	0.000	0.000
51	B	671	LEU	0	-0.028	-0.014	27.316	-0.002	-0.002	0.000	0.000	0.000
52	B	672	LYS	1	0.852	0.925	23.730	-0.061	-0.061	0.000	0.000	0.000
53	B	673	SER	0	-0.041	-0.045	23.519	0.006	0.006	0.000	0.000	0.000
54	B	674	LEU	0	-0.003	-0.011	22.458	-0.001	-0.001	0.000	0.000	0.000
55	B	675	THR	0	-0.027	-0.035	20.829	-0.008	-0.008	0.000	0.000	0.000
56	B	676	ILE	0	-0.016	-0.015	18.118	0.004	0.004	0.000	0.000	0.000
57	B	677	LEU	0	-0.017	-0.005	17.618	-0.001	-0.001	0.000	0.000	0.000
58	B	678	ALA	0	0.004	-0.012	17.817	-0.015	-0.015	0.000	0.000	0.000
59	B	679	SER	0	-0.038	-0.013	15.292	-0.015	-0.015	0.000	0.000	0.000
60	B	680	SER	0	0.063	0.027	13.466	0.005	0.005	0.000	0.000	0.000
61	B	681	MET	0	-0.021	-0.003	13.129	-0.040	-0.040	0.000	0.000	0.000
62	B	682	LYS	1	0.957	0.983	14.217	-0.050	-0.050	0.000	0.000	0.000
63	B	683	LEU	0	0.017	0.029	8.257	-0.034	-0.034	0.000	0.000	0.000
64	B	684	THR	0	-0.009	-0.024	9.411	-0.098	-0.098	0.000	0.000	0.000
65	B	685	SER	0	-0.047	-0.021	10.860	-0.111	-0.111	0.000	0.000	0.000
66	B	686	LYS	1	0.945	0.974	9.889	-0.017	-0.017	0.000	0.000	0.000
67	B	687	TRP	0	-0.003	-0.013	4.934	0.276	0.276	0.000	0.000	0.000
68	B	688	TRP	0	-0.036	-0.028	8.191	-0.198	-0.198	0.000	0.000	0.000
69	B	689	TYR	0	-0.033	-0.021	11.034	-0.015	-0.015	0.000	0.000	0.000
70	B	690	GLU	-1	-0.872	-0.934	8.569	-0.230	-0.230	0.000	0.000	0.000
71	B	691	ASN	0	-0.083	-0.036	3.773	0.582	0.783	0.002	-0.093	-0.110
72	B	692	GLU	-1	-0.864	-0.934	8.189	-0.458	-0.458	0.000	0.000	0.000
73	B	693	SER	0	0.043	0.061	11.832	-0.072	-0.072	0.000	0.000	0.000
74	B	694	LYS	1	0.757	0.854	7.035	1.024	1.024	0.000	0.000	0.000
75	B	695	ASN	0	-0.002	-0.001	10.365	0.133	0.133	0.000	0.000	0.000
76	B	696	CYS	0	0.023	0.016	11.592	-0.037	-0.037	0.000	0.000	0.000
77	B	697	THR	0	-0.036	-0.005	11.006	0.057	0.057	0.000	0.000	0.000
78	B	698	LEU	0	0.079	0.028	13.476	0.025	0.025	0.000	0.000	0.000
79	B	699	LYS	1	0.936	0.959	14.272	0.024	0.024	0.000	0.000	0.000
80	B	700	LEU	0	0.025	0.025	9.883	0.031	0.031	0.000	0.000	0.000
81	B	701	ASN	0	0.038	0.008	13.550	0.033	0.033	0.000	0.000	0.000
82	B	702	ILE	0	-0.007	0.007	16.612	0.020	0.020	0.000	0.000	0.000
83	B	703	LEU	0	0.009	0.002	13.588	0.014	0.014	0.000	0.000	0.000
84	B	704	VAL	0	0.033	0.015	14.157	0.019	0.019	0.000	0.000	0.000
85	B	705	GLN	0	-0.059	-0.027	16.993	0.021	0.021	0.000	0.000	0.000
86	B	706	TRP	0	0.036	0.026	19.409	0.011	0.011	0.000	0.000	0.000
87	B	707	ILE	0	-0.002	-0.004	15.600	0.010	0.010	0.000	0.000	0.000
88	B	708	ARG	1	0.934	0.967	19.876	0.088	0.088	0.000	0.000	0.000
89	B	709	ASP	-1	-0.928	-0.966	21.836	-0.046	-0.046	0.000	0.000	0.000
90	B	710	ARG	1	0.864	0.921	22.863	0.022	0.022	0.000	0.000	0.000
91	B	711	PHE	0	-0.013	0.004	21.965	0.006	0.006	0.000	0.000	0.000
92	B	712	ASN	0	0.031	-0.003	24.339	0.004	0.004	0.000	0.000	0.000
93	B	713	GLU	-1	-0.727	-0.788	27.494	-0.004	-0.004	0.000	0.000	0.000
94	B	714	CYS	0	-0.064	-0.041	26.569	0.006	0.006	0.000	0.000	0.000
95	B	715	LEU	0	0.005	-0.001	27.743	0.004	0.004	0.000	0.000	0.000
96	B	716	ASP	-1	-0.910	-0.941	29.615	-0.018	-0.018	0.000	0.000	0.000
97	B	717	LYS	1	0.776	0.863	32.032	0.003	0.003	0.000	0.000	0.000
98	B	718	ALA	0	0.012	0.001	31.243	0.002	0.002	0.000	0.000	0.000
99	B	719	GLU	-1	-0.830	-0.912	33.152	-0.004	-0.004	0.000	0.000	0.000
100	B	720	PHE	0	-0.041	-0.012	35.295	0.001	0.001	0.000	0.000	0.000
101	B	721	LEU	0	-0.017	-0.018	34.719	0.001	0.001	0.000	0.000	0.000
102	B	722	ARG	1	0.858	0.933	32.950	0.002	0.002	0.000	0.000	0.000
103	B	723	LEU	0	-0.018	0.004	38.126	0.000	0.000	0.000	0.000	0.000
104	B	724	LYS	1	0.955	0.970	40.923	-0.004	-0.004	0.000	0.000	0.000
105	B	725	LEU	0	0.012	-0.013	39.019	0.001	0.001	0.000	0.000	0.000
106	B	726	HIS	0	-0.005	0.004	40.730	0.001	0.001	0.000	0.000	0.000
107	B	727	THR	0	-0.019	0.003	44.172	0.000	0.000	0.000	0.000	0.000
108	B	728	LEU	0	-0.024	-0.024	44.269	0.000	0.000	0.000	0.000	0.000
109	B	729	ASN	0	0.071	0.051	43.326	0.001	0.001	0.000	0.000	0.000
110	B	730	GLN	0	-0.023	-0.005	47.472	0.000	0.000	0.000	0.000	0.000
111	B	731	SER	0	-0.083	-0.044	50.137	-0.001	-0.001	0.000	0.000	0.000
112	B	732	GLU	-1	-0.951	-0.980	50.551	0.008	0.008	0.000	0.000	0.000
113	B	733	ASP	-1	-0.961	-0.984	51.827	0.008	0.008	0.000	0.000	0.000
114	B	734	PRO	0	0.051	0.039	49.857	0.001	0.001	0.000	0.000	0.000
115	B	735	GLN	0	-0.096	-0.083	50.844	0.000	0.000	0.000	0.000	0.000
116	B	736	VAL	0	0.010	0.014	51.118	0.000	0.000	0.000	0.000	0.000
117	B	737	LEU	0	-0.072	-0.006	45.976	0.001	0.001	0.000	0.000	0.000
118	B	738	ASP	-1	-0.992	-0.998	47.009	0.017	0.017	0.000	0.000	0.000
119	B	739	ASP	-1	-0.885	-0.941	47.516	0.017	0.017	0.000	0.000	0.000
120	B	740	GLU	-1	-0.968	-0.971	45.294	0.017	0.017	0.000	0.000	0.000
121	B	741	PRO	0	-0.033	-0.008	43.296	0.001	0.001	0.000	0.000	0.000
122	B	742	THR	0	0.028	0.002	38.180	-0.001	-0.001	0.000	0.000	0.000
123	B	743	ILE	0	-0.061	-0.028	36.233	0.002	0.002	0.000	0.000	0.000
124	B	744	PHE	0	0.048	0.032	33.802	-0.001	-0.001	0.000	0.000	0.000
125	B	745	VAL	0	0.023	-0.001	29.156	0.000	0.000	0.000	0.000	0.000
126	B	746	GLU	-1	-0.791	-0.915	28.926	0.056	0.056	0.000	0.000	0.000
127	B	747	LYS	1	0.908	0.967	30.590	-0.036	-0.036	0.000	0.000	0.000
128	B	748	LEU	0	-0.001	0.000	32.400	0.000	0.000	0.000	0.000	0.000
129	B	749	ILE	0	0.001	0.001	26.616	0.000	0.000	0.000	0.000	0.000
130	B	750	TYR	0	0.015	0.007	30.048	0.004	0.004	0.000	0.000	0.000
131	B	751	ASP	-1	-0.822	-0.926	31.303	0.046	0.046	0.000	0.000	0.000
132	B	752	ARG	1	0.927	0.991	31.357	-0.041	-0.041	0.000	0.000	0.000
133	B	753	ALA	0	0.018	-0.005	28.694	0.000	0.000	0.000	0.000	0.000
134	B	754	LEU	0	0.029	0.033	30.442	0.002	0.002	0.000	0.000	0.000
135	B	755	ASP	-1	-0.862	-0.904	33.217	0.040	0.040	0.000	0.000	0.000
136	B	756	ILE	0	-0.069	-0.026	30.202	-0.003	-0.003	0.000	0.000	0.000
137	B	757	SER	0	0.038	-0.009	30.290	0.001	0.001	0.000	0.000	0.000
138	B	758	ARG	1	0.837	0.914	32.819	-0.042	-0.042	0.000	0.000	0.000
139	B	759	ASN	0	-0.012	-0.024	36.195	-0.003	-0.003	0.000	0.000	0.000
140	B	760	ALA	0	-0.002	0.004	33.110	-0.002	-0.002	0.000	0.000	0.000
141	B	761	ALA	0	0.042	0.030	35.067	-0.001	-0.001	0.000	0.000	0.000
142	B	762	ARG	1	0.808	0.887	36.799	-0.032	-0.032	0.000	0.000	0.000
143	B	763	LEU	0	0.036	0.007	36.470	-0.002	-0.002	0.000	0.000	0.000
144	B	764	GLU	-1	-0.792	-0.900	34.567	0.057	0.057	0.000	0.000	0.000
145	B	765	MET	0	-0.094	-0.042	37.921	-0.001	-0.001	0.000	0.000	0.000
146	B	766	GLU	-1	-0.863	-0.909	41.301	0.028	0.028	0.000	0.000	0.000
147	B	767	GLY	0	-0.023	0.000	41.315	-0.002	-0.002	0.000	0.000	0.000
148	B	768	GLY	0	-0.007	0.007	39.403	-0.001	-0.001	0.000	0.000	0.000
149	B	769	ASN	0	0.008	-0.014	34.722	0.004	0.004	0.000	0.000	0.000
150	B	770	TYR	0	0.118	0.032	33.104	0.002	0.002	0.000	0.000	0.000
151	B	771	ASN	0	0.077	0.041	30.542	0.007	0.007	0.000	0.000	0.000
152	B	772	THR	0	-0.054	-0.017	30.345	0.002	0.002	0.000	0.000	0.000
153	B	773	CYS	0	-0.033	-0.014	31.676	0.002	0.002	0.000	0.000	0.000
154	B	774	GLU	-1	-0.854	-0.924	25.508	0.083	0.083	0.000	0.000	0.000
155	B	775	LEU	0	0.022	0.008	26.159	0.007	0.007	0.000	0.000	0.000
156	B	776	ALA	0	0.004	0.023	27.244	0.003	0.003	0.000	0.000	0.000
157	B	777	TYR	0	-0.005	-0.023	27.961	0.003	0.003	0.000	0.000	0.000
158	B	778	ALA	0	0.021	0.011	23.146	0.007	0.007	0.000	0.000	0.000
159	B	779	THR	0	-0.040	-0.033	23.759	0.006	0.006	0.000	0.000	0.000
160	B	780	SER	0	-0.026	-0.043	25.456	0.001	0.001	0.000	0.000	0.000
161	B	781	LEU	0	-0.020	-0.004	22.692	0.001	0.001	0.000	0.000	0.000
162	B	782	TRP	0	0.033	0.012	16.530	0.013	0.013	0.000	0.000	0.000
163	B	783	MET	0	-0.086	-0.037	21.940	0.001	0.001	0.000	0.000	0.000
164	B	784	LEU	0	0.020	-0.002	24.528	0.000	0.000	0.000	0.000	0.000
165	B	785	GLU	-1	-0.931	-0.977	18.731	0.187	0.187	0.000	0.000	0.000
166	B	786	ILE	0	-0.049	-0.014	20.642	0.007	0.007	0.000	0.000	0.000
167	B	787	LEU	0	-0.032	-0.025	21.646	-0.001	-0.001	0.000	0.000	0.000
168	B	788	LEU	0	-0.047	-0.017	21.701	-0.002	-0.002	0.000	0.000	0.000
169	B	789	ASP	-1	-0.847	-0.904	16.241	0.223	0.223	0.000	0.000	0.000
170	B	790	GLU	-1	-0.896	-0.938	18.692	0.118	0.118	0.000	0.000	0.000
171	B	791	HIS	0	-0.095	-0.054	13.830	-0.004	-0.004	0.000	0.000	0.000
172	B	792	LEU	0	-0.097	-0.056	17.244	-0.020	-0.020	0.000	0.000	0.000
173	B	793	SER	0	-0.041	-0.009	20.403	-0.017	-0.017	0.000	0.000	0.000
174	B	794	SER	0	0.007	0.005	23.127	-0.008	-0.008	0.000	0.000	0.000
175	B	795	ASN	0	-0.025	-0.035	25.110	-0.006	-0.006	0.000	0.000	0.000
176	B	796	GLU	-1	-0.784	-0.849	25.220	0.046	0.046	0.000	0.000	0.000
177	B	797	VAL	0	-0.052	-0.016	28.426	-0.005	-0.005	0.000	0.000	0.000
178	B	798	TYR	0	-0.070	-0.022	30.892	-0.003	-0.003	0.000	0.000	0.000
179	B	799	ASP	-1	-0.829	-0.914	30.061	0.022	0.022	0.000	0.000	0.000
180	B	800	ASP	-1	-0.884	-0.961	29.286	0.035	0.035	0.000	0.000	0.000
181	B	801	GLY	0	-0.063	-0.018	31.433	-0.001	-0.001	0.000	0.000	0.000
182	B	802	TYR	0	-0.112	-0.066	29.272	-0.005	-0.005	0.000	0.000	0.000
183	B	803	SER	0	-0.055	-0.052	26.096	-0.002	-0.002	0.000	0.000	0.000
184	B	804	SER	0	-0.029	0.024	25.685	0.002	0.002	0.000	0.000	0.000
185	B	805	ASN	0	0.014	0.006	24.982	-0.005	-0.005	0.000	0.000	0.000
186	B	806	ILE	0	0.051	0.035	26.169	0.007	0.007	0.000	0.000	0.000
187	B	807	THR	0	-0.030	-0.021	25.161	-0.002	-0.002	0.000	0.000	0.000
188	B	808	SER	0	0.018	0.005	27.935	-0.004	-0.004	0.000	0.000	0.000
189	B	809	LEU	0	-0.057	-0.012	27.067	-0.002	-0.002	0.000	0.000	0.000
190	B	810	ASP	-1	-0.781	-0.853	30.570	0.064	0.064	0.000	0.000	0.000
191	B	811	GLU	-1	-0.899	-0.982	28.362	0.104	0.104	0.000	0.000	0.000
192	B	812	SER	0	-0.097	-0.071	30.916	0.004	0.004	0.000	0.000	0.000
193	B	813	ASP	-1	-0.800	-0.905	31.324	0.064	0.064	0.000	0.000	0.000
194	B	814	LYS	1	0.923	0.962	25.885	-0.090	-0.090	0.000	0.000	0.000
195	B	815	GLU	-1	-0.903	-0.959	27.966	0.110	0.110	0.000	0.000	0.000
196	B	816	MET	0	-0.011	-0.003	29.997	0.001	0.001	0.000	0.000	0.000
197	B	817	ILE	0	0.001	-0.009	26.254	0.001	0.001	0.000	0.000	0.000
198	B	818	ARG	1	0.953	0.981	23.987	-0.123	-0.123	0.000	0.000	0.000
199	B	819	LYS	1	0.882	0.958	27.032	-0.080	-0.080	0.000	0.000	0.000
200	B	820	TYR	0	0.023	0.001	29.827	0.001	0.001	0.000	0.000	0.000
201	B	821	VAL	0	0.054	0.032	23.132	-0.001	-0.001	0.000	0.000	0.000
202	B	822	SER	0	-0.023	-0.007	26.236	0.006	0.006	0.000	0.000	0.000
203	B	823	SER	0	-0.088	-0.040	27.287	-0.003	-0.003	0.000	0.000	0.000
204	B	824	ILE	0	0.034	0.017	27.449	-0.003	-0.003	0.000	0.000	0.000
205	B	825	ALA	0	0.042	0.022	24.366	-0.001	-0.001	0.000	0.000	0.000
206	B	826	ASN	0	-0.062	-0.043	26.069	0.003	0.003	0.000	0.000	0.000
207	B	827	ARG	1	0.851	0.938	28.777	-0.068	-0.068	0.000	0.000	0.000
208	B	828	LEU	0	0.029	0.016	24.241	-0.004	-0.004	0.000	0.000	0.000
209	B	829	LYS	1	0.956	0.973	23.264	-0.149	-0.149	0.000	0.000	0.000
210	B	830	ALA	0	-0.003	0.012	27.744	-0.004	-0.004	0.000	0.000	0.000
211	B	831	LEU	0	-0.054	-0.025	30.412	-0.004	-0.004	0.000	0.000	0.000
212	B	832	LYS	1	0.874	0.919	23.008	-0.104	-0.104	0.000	0.000	0.000
213	B	833	SER	0	-0.031	-0.015	29.291	-0.001	-0.001	0.000	0.000	0.000
214	B	834	LYS	1	0.832	0.918	31.281	-0.056	-0.056	0.000	0.000	0.000
215	B	835	MET	0	-0.090	-0.027	29.893	-0.005	-0.005	0.000	0.000	0.000
216	B	836	SER	-1	-0.952	-0.950	29.703	0.055	0.055	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:567:ACE )