FMO DATABASE

FMODB ID: 63JLZ

Calculation Name: 3DPT-A-Xray312

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3DPT

Chain ID: A

ChEMBL ID:

UniProt ID: Q8KC98

Base Structure: X-ray

Registration Date: 2021-09-06

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	302
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4172620.897325
FMO2-HF: Nuclear repulsion	4051449.718403
FMO2-HF: Total energy	-121171.178921
FMO2-MP2: Total energy	-121524.591282

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:630:ACE )

Summations of interaction energy for fragment #1(A:630: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.
0.436	1.748	-0.002	-0.535	-0.775	-0.001

Interaction energy analysis for fragmet #1(A:630:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.025 / q_NPA : 0.003

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	632	TRP	0	0.046	0.016	3.845	0.724	1.746	-0.005	-0.466	-0.550	-0.001
4	A	633	ILE	0	-0.016	0.001	3.865	-0.045	0.142	0.003	-0.041	-0.149	0.000
5	A	634	LYS	1	0.936	0.975	4.080	0.844	0.947	0.000	-0.028	-0.076	0.000
6	A	635	VAL	0	0.038	0.019	5.676	0.202	0.202	0.000	0.000	0.000	0.000
7	A	636	LYS	1	0.994	1.000	8.389	-0.053	-0.053	0.000	0.000	0.000	0.000
8	A	637	GLU	-1	-0.953	-0.985	7.666	0.365	0.365	0.000	0.000	0.000	0.000
9	A	638	LYS	1	0.799	0.890	9.441	0.195	0.195	0.000	0.000	0.000	0.000
10	A	639	LEU	0	0.032	0.000	11.539	0.034	0.034	0.000	0.000	0.000	0.000
11	A	640	VAL	0	0.020	0.041	13.396	0.028	0.028	0.000	0.000	0.000	0.000
12	A	641	GLU	-1	-0.878	-0.916	14.128	-0.075	-0.075	0.000	0.000	0.000	0.000
13	A	642	ALA	0	0.015	0.000	15.792	0.010	0.010	0.000	0.000	0.000	0.000
14	A	643	THR	0	-0.066	-0.069	17.462	0.016	0.016	0.000	0.000	0.000	0.000
15	A	644	THR	0	-0.012	0.014	18.918	0.016	0.016	0.000	0.000	0.000	0.000
16	A	645	ALA	0	-0.063	-0.018	20.152	0.006	0.006	0.000	0.000	0.000	0.000
17	A	646	GLN	0	-0.088	-0.044	21.421	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	647	ARG	1	0.929	0.962	22.880	0.047	0.047	0.000	0.000	0.000	0.000
19	A	648	TYR	0	-0.079	-0.074	22.659	0.002	0.002	0.000	0.000	0.000	0.000
20	A	649	LEU	0	-0.009	0.008	17.616	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	650	ASN	0	0.055	0.025	21.984	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	651	ARG	1	0.944	0.968	21.429	0.131	0.131	0.000	0.000	0.000	0.000
23	A	652	THR	0	-0.039	-0.011	20.481	-0.021	-0.021	0.000	0.000	0.000	0.000
24	A	653	GLU	-1	-0.815	-0.910	19.735	-0.147	-0.147	0.000	0.000	0.000	0.000
25	A	654	VAL	0	0.000	-0.001	16.338	-0.031	-0.031	0.000	0.000	0.000	0.000
26	A	655	GLU	-1	-0.927	-0.984	15.655	-0.269	-0.269	0.000	0.000	0.000	0.000
27	A	656	LYS	1	0.821	0.917	15.550	0.235	0.235	0.000	0.000	0.000	0.000
28	A	657	ILE	0	0.019	0.015	11.953	-0.063	-0.063	0.000	0.000	0.000	0.000
29	A	658	CYS	0	-0.062	-0.024	11.360	-0.119	-0.119	0.000	0.000	0.000	0.000
30	A	659	ASN	0	0.023	0.002	10.888	-0.165	-0.165	0.000	0.000	0.000	0.000
31	A	660	ASP	-1	-0.820	-0.894	11.475	-0.467	-0.467	0.000	0.000	0.000	0.000
32	A	661	SER	0	-0.158	-0.084	6.970	-0.072	-0.072	0.000	0.000	0.000	0.000
33	A	662	GLY	0	0.013	0.012	6.746	-0.649	-0.649	0.000	0.000	0.000	0.000
34	A	663	ILE	0	-0.011	0.002	8.268	0.146	0.146	0.000	0.000	0.000	0.000
35	A	664	THR	0	0.002	-0.005	10.670	0.113	0.113	0.000	0.000	0.000	0.000
36	A	665	ASP	-1	-0.857	-0.925	14.089	-0.214	-0.214	0.000	0.000	0.000	0.000
37	A	666	PRO	0	-0.013	-0.018	15.985	-0.010	-0.010	0.000	0.000	0.000	0.000
38	A	667	GLY	0	0.025	0.013	18.645	0.013	0.013	0.000	0.000	0.000	0.000
39	A	668	GLU	-1	-0.860	-0.932	10.465	-0.637	-0.637	0.000	0.000	0.000	0.000
40	A	669	ARG	1	0.973	0.979	14.298	0.296	0.296	0.000	0.000	0.000	0.000
41	A	670	LYS	1	0.836	0.907	15.277	0.160	0.160	0.000	0.000	0.000	0.000
42	A	671	THR	0	-0.028	-0.006	15.473	0.029	0.029	0.000	0.000	0.000	0.000
43	A	672	LEU	0	-0.010	-0.004	10.749	0.024	0.024	0.000	0.000	0.000	0.000
44	A	673	LEU	0	-0.010	-0.017	14.216	0.032	0.032	0.000	0.000	0.000	0.000
45	A	674	GLY	0	0.050	0.036	16.905	0.029	0.029	0.000	0.000	0.000	0.000
46	A	675	TYR	0	-0.027	-0.022	15.083	0.035	0.035	0.000	0.000	0.000	0.000
47	A	676	LEU	0	-0.024	-0.016	12.289	0.028	0.028	0.000	0.000	0.000	0.000
48	A	677	ASN	0	0.053	0.030	16.342	0.027	0.027	0.000	0.000	0.000	0.000
49	A	678	ASN	0	-0.025	-0.019	19.818	0.019	0.019	0.000	0.000	0.000	0.000
50	A	679	LEU	0	-0.073	-0.025	15.465	0.016	0.016	0.000	0.000	0.000	0.000
51	A	680	GLY	0	-0.009	0.002	19.286	0.014	0.014	0.000	0.000	0.000	0.000
52	A	681	ILE	0	-0.092	-0.031	14.061	0.008	0.008	0.000	0.000	0.000	0.000
53	A	682	VAL	0	-0.004	-0.020	16.298	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	683	LEU	0	-0.031	-0.004	18.433	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	684	TYR	0	-0.019	-0.047	20.413	-0.017	-0.017	0.000	0.000	0.000	0.000
56	A	685	PHE	0	0.037	0.019	22.406	0.006	0.006	0.000	0.000	0.000	0.000
57	A	686	GLU	-1	-0.752	-0.830	23.473	-0.126	-0.126	0.000	0.000	0.000	0.000
58	A	687	ALA	0	0.005	0.002	26.342	0.001	0.001	0.000	0.000	0.000	0.000
59	A	688	LEU	0	-0.082	-0.034	28.912	0.004	0.004	0.000	0.000	0.000	0.000
60	A	689	ASP	-1	-0.919	-0.961	25.771	-0.116	-0.116	0.000	0.000	0.000	0.000
61	A	690	LEU	0	0.040	0.012	27.518	0.000	0.000	0.000	0.000	0.000	0.000
62	A	691	SER	0	-0.035	-0.034	25.977	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	692	GLU	-1	-0.892	-0.949	25.762	-0.087	-0.087	0.000	0.000	0.000	0.000
64	A	693	ILE	0	-0.086	-0.036	26.249	0.001	0.001	0.000	0.000	0.000	0.000
65	A	694	TYR	0	-0.011	0.013	19.959	0.003	0.003	0.000	0.000	0.000	0.000
66	A	695	VAL	0	0.001	-0.002	17.789	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	696	LEU	0	-0.028	-0.031	21.182	0.006	0.006	0.000	0.000	0.000	0.000
68	A	697	ASP	-1	-0.776	-0.898	21.210	-0.031	-0.031	0.000	0.000	0.000	0.000
69	A	698	PRO	0	0.008	0.004	20.563	0.004	0.004	0.000	0.000	0.000	0.000
70	A	699	HIS	0	0.015	0.025	23.552	0.004	0.004	0.000	0.000	0.000	0.000
71	A	700	TRP	0	0.016	0.010	25.356	0.002	0.002	0.000	0.000	0.000	0.000
72	A	701	VAL	0	0.033	0.020	26.378	0.002	0.002	0.000	0.000	0.000	0.000
73	A	702	THR	0	-0.030	-0.024	26.883	0.004	0.004	0.000	0.000	0.000	0.000
74	A	703	ILE	0	-0.023	-0.014	29.393	0.003	0.003	0.000	0.000	0.000	0.000
75	A	704	GLY	0	0.027	0.015	31.247	0.001	0.001	0.000	0.000	0.000	0.000
76	A	705	VAL	0	0.049	0.003	31.639	0.002	0.002	0.000	0.000	0.000	0.000
77	A	706	TYR	0	-0.013	0.007	33.646	0.002	0.002	0.000	0.000	0.000	0.000
78	A	707	ARG	1	0.873	0.932	34.474	0.014	0.014	0.000	0.000	0.000	0.000
79	A	708	ILE	0	0.012	0.002	36.345	0.001	0.001	0.000	0.000	0.000	0.000
80	A	709	ILE	0	-0.003	0.013	36.287	0.001	0.001	0.000	0.000	0.000	0.000
81	A	710	ASN	0	-0.032	-0.022	37.911	0.002	0.002	0.000	0.000	0.000	0.000
82	A	711	SER	0	0.006	0.020	41.089	0.001	0.001	0.000	0.000	0.000	0.000
83	A	712	SER	0	-0.065	-0.051	43.187	0.000	0.000	0.000	0.000	0.000	0.000
84	A	713	LYS	1	0.906	0.940	46.165	0.010	0.010	0.000	0.000	0.000	0.000
85	A	714	THR	0	0.005	-0.003	42.736	0.000	0.000	0.000	0.000	0.000	0.000
86	A	715	LYS	1	0.825	0.921	44.048	0.004	0.004	0.000	0.000	0.000	0.000
87	A	716	ASN	0	0.033	0.007	47.472	0.001	0.001	0.000	0.000	0.000	0.000
88	A	717	GLY	0	0.064	0.047	46.286	0.000	0.000	0.000	0.000	0.000	0.000
89	A	718	HIS	0	-0.039	-0.014	47.243	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	719	LEU	0	0.053	0.024	41.741	0.001	0.001	0.000	0.000	0.000	0.000
91	A	720	ASN	0	0.008	0.014	46.033	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	721	THR	0	0.035	0.004	42.975	0.000	0.000	0.000	0.000	0.000	0.000
93	A	722	SER	0	-0.018	-0.003	44.224	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	723	ALA	0	-0.007	-0.011	45.936	0.000	0.000	0.000	0.000	0.000	0.000
95	A	724	LEU	0	0.032	0.016	39.259	0.001	0.001	0.000	0.000	0.000	0.000
96	A	725	GLY	0	0.016	0.020	40.939	0.000	0.000	0.000	0.000	0.000	0.000
97	A	726	TYR	0	0.039	0.013	41.438	0.001	0.001	0.000	0.000	0.000	0.000
98	A	727	ILE	0	-0.031	-0.001	40.101	0.001	0.001	0.000	0.000	0.000	0.000
99	A	728	LEU	0	-0.012	-0.005	35.488	0.001	0.001	0.000	0.000	0.000	0.000
100	A	729	ASN	0	-0.062	-0.030	37.386	0.000	0.000	0.000	0.000	0.000	0.000
101	A	730	GLU	-1	-0.937	-0.969	39.488	-0.013	-0.013	0.000	0.000	0.000	0.000
102	A	731	GLU	-1	-0.796	-0.874	42.573	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	732	GLN	0	-0.005	0.004	41.269	0.002	0.002	0.000	0.000	0.000	0.000
104	A	733	ILE	0	-0.003	0.003	39.610	0.001	0.001	0.000	0.000	0.000	0.000
105	A	734	ARG	1	0.885	0.932	39.530	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	735	NME	0	0.066	0.040	36.928	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	744	ACE	0	0.037	0.009	33.584	0.000	0.000	0.000	0.000	0.000	0.000
108	A	745	LYS	1	0.921	0.946	30.874	0.014	0.014	0.000	0.000	0.000	0.000
109	A	746	PHE	0	-0.012	0.010	27.465	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	747	THR	0	0.041	0.019	32.682	0.002	0.002	0.000	0.000	0.000	0.000
111	A	748	TYR	0	-0.034	-0.020	30.912	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	749	THR	0	0.028	-0.003	33.850	0.002	0.002	0.000	0.000	0.000	0.000
113	A	750	LEU	0	0.036	0.012	36.287	0.000	0.000	0.000	0.000	0.000	0.000
114	A	751	LEU	0	0.053	0.013	34.609	0.001	0.001	0.000	0.000	0.000	0.000
115	A	752	GLU	-1	-0.765	-0.834	31.008	-0.046	-0.046	0.000	0.000	0.000	0.000
116	A	753	GLN	0	-0.049	-0.033	33.424	0.002	0.002	0.000	0.000	0.000	0.000
117	A	754	ARG	1	0.944	0.968	36.308	0.037	0.037	0.000	0.000	0.000	0.000
118	A	755	TYR	0	0.078	0.036	27.647	0.002	0.002	0.000	0.000	0.000	0.000
119	A	756	LEU	0	0.014	0.007	31.065	0.000	0.000	0.000	0.000	0.000	0.000
120	A	757	LEU	0	-0.020	-0.010	33.461	0.002	0.002	0.000	0.000	0.000	0.000
121	A	758	ASP	-1	-0.897	-0.949	33.770	-0.042	-0.042	0.000	0.000	0.000	0.000
122	A	759	ILE	0	-0.029	0.002	28.825	0.001	0.001	0.000	0.000	0.000	0.000
123	A	760	MET	0	-0.020	-0.019	32.242	0.002	0.002	0.000	0.000	0.000	0.000
124	A	761	LYS	1	0.925	0.970	35.166	0.036	0.036	0.000	0.000	0.000	0.000
125	A	762	GLN	0	-0.021	0.005	30.677	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	763	PHE	0	-0.053	-0.033	27.732	0.000	0.000	0.000	0.000	0.000	0.000
127	A	764	GLU	-1	-0.957	-0.980	33.764	-0.020	-0.020	0.000	0.000	0.000	0.000
128	A	765	LEU	0	-0.030	-0.019	34.403	0.003	0.003	0.000	0.000	0.000	0.000
129	A	766	CYS	0	-0.082	-0.045	38.458	0.001	0.001	0.000	0.000	0.000	0.000
130	A	767	TYR	0	0.026	0.011	40.894	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	768	ASP	-1	-0.900	-0.951	43.253	-0.023	-0.023	0.000	0.000	0.000	0.000
132	A	769	GLU	-1	-0.723	-0.853	45.581	-0.014	-0.014	0.000	0.000	0.000	0.000
133	A	770	GLY	0	0.011	0.020	48.651	0.000	0.000	0.000	0.000	0.000	0.000
134	A	771	LYS	1	0.797	0.892	49.897	0.015	0.015	0.000	0.000	0.000	0.000
135	A	772	GLY	0	0.005	0.002	47.840	0.001	0.001	0.000	0.000	0.000	0.000
136	A	773	LEU	0	-0.076	-0.033	48.109	0.001	0.001	0.000	0.000	0.000	0.000
137	A	774	PHE	0	0.042	-0.001	40.848	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	775	ILE	0	0.014	0.011	45.418	0.001	0.001	0.000	0.000	0.000	0.000
139	A	776	ILE	0	-0.016	-0.014	41.240	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	777	PRO	0	0.031	0.013	42.692	0.002	0.002	0.000	0.000	0.000	0.000
141	A	778	SER	0	0.044	0.018	41.455	0.001	0.001	0.000	0.000	0.000	0.000
142	A	779	ASN	0	-0.124	-0.075	42.579	0.002	0.002	0.000	0.000	0.000	0.000
143	A	780	LEU	0	-0.041	0.002	45.272	0.000	0.000	0.000	0.000	0.000	0.000
144	A	781	PRO	0	0.022	0.013	48.687	0.001	0.001	0.000	0.000	0.000	0.000
145	A	782	THR	0	-0.029	-0.027	49.880	0.000	0.000	0.000	0.000	0.000	0.000
146	A	783	GLN	0	-0.052	-0.037	52.126	0.001	0.001	0.000	0.000	0.000	0.000
147	A	784	ILE	0	0.009	0.006	54.881	0.000	0.000	0.000	0.000	0.000	0.000
148	A	785	ASP	-1	-0.898	-0.948	57.567	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	786	ASN	0	-0.036	-0.018	60.461	0.000	0.000	0.000	0.000	0.000	0.000
150	A	787	GLU	-1	-0.838	-0.895	58.592	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	788	PRO	0	0.011	0.024	60.180	0.000	0.000	0.000	0.000	0.000	0.000
152	A	789	GLU	-1	-0.883	-0.948	62.034	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	790	ILE	0	-0.068	-0.024	61.256	0.000	0.000	0.000	0.000	0.000	0.000
154	A	791	THR	0	-0.046	-0.046	64.262	0.000	0.000	0.000	0.000	0.000	0.000
155	A	792	GLU	-1	-0.930	-0.947	67.794	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	793	GLY	0	-0.051	-0.031	68.493	0.000	0.000	0.000	0.000	0.000	0.000
157	A	794	GLU	-1	-0.924	-0.967	69.014	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	795	PRO	0	-0.032	0.003	64.517	0.000	0.000	0.000	0.000	0.000	0.000
159	A	796	LEU	0	-0.028	0.002	59.851	0.000	0.000	0.000	0.000	0.000	0.000
160	A	797	ARG	1	0.933	0.962	59.757	0.002	0.002	0.000	0.000	0.000	0.000
161	A	798	PHE	0	0.029	0.009	52.477	0.000	0.000	0.000	0.000	0.000	0.000
162	A	799	ILE	0	0.002	0.002	53.685	0.000	0.000	0.000	0.000	0.000	0.000
163	A	800	MET	0	-0.045	-0.010	47.852	0.000	0.000	0.000	0.000	0.000	0.000
164	A	801	LYS	1	0.948	0.987	50.042	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	802	TYR	0	-0.020	-0.041	43.262	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	803	ASP	-1	-0.916	-0.940	42.673	0.008	0.008	0.000	0.000	0.000	0.000
167	A	804	TYR	0	-0.006	-0.026	36.436	0.000	0.000	0.000	0.000	0.000	0.000
168	A	805	LEU	0	0.003	-0.004	42.540	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	806	PRO	0	-0.020	0.006	38.702	0.001	0.001	0.000	0.000	0.000	0.000
170	A	807	SER	0	-0.014	-0.011	40.508	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	808	THR	0	0.025	-0.002	37.443	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	809	ILE	0	-0.003	0.007	40.564	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	810	ILE	0	0.064	0.030	43.006	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	811	PRO	0	-0.009	-0.023	41.828	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	812	ARG	1	1.002	0.996	34.953	0.017	0.017	0.000	0.000	0.000	0.000
176	A	813	LEU	0	0.016	0.020	42.560	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	814	MET	0	-0.022	-0.017	46.011	0.000	0.000	0.000	0.000	0.000	0.000
178	A	815	ILE	0	-0.019	0.006	40.534	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	816	ALA	0	-0.018	-0.006	44.381	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	817	MET	0	-0.041	-0.015	45.652	0.000	0.000	0.000	0.000	0.000	0.000
181	A	818	GLN	0	-0.012	0.006	45.085	0.001	0.001	0.000	0.000	0.000	0.000
182	A	819	HIS	0	-0.016	-0.015	48.665	0.001	0.001	0.000	0.000	0.000	0.000
183	A	820	GLN	0	0.006	-0.002	52.334	0.001	0.001	0.000	0.000	0.000	0.000
184	A	821	ILE	0	-0.022	0.011	49.968	0.001	0.001	0.000	0.000	0.000	0.000
185	A	822	LEU	0	-0.083	-0.040	54.397	0.000	0.000	0.000	0.000	0.000	0.000
186	A	823	ASP	-1	-0.853	-0.931	58.001	-0.010	-0.010	0.000	0.000	0.000	0.000
187	A	824	ARG	1	0.805	0.873	53.552	0.012	0.012	0.000	0.000	0.000	0.000
188	A	825	MET	0	-0.039	0.018	55.558	0.001	0.001	0.000	0.000	0.000	0.000
189	A	826	GLN	0	0.045	0.000	50.242	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	827	TRP	0	0.016	0.003	51.759	0.000	0.000	0.000	0.000	0.000	0.000
191	A	828	ARG	1	0.872	0.940	45.913	0.002	0.002	0.000	0.000	0.000	0.000
192	A	829	TYR	0	-0.029	-0.021	47.389	0.000	0.000	0.000	0.000	0.000	0.000
193	A	830	GLY	0	0.046	0.026	50.211	0.000	0.000	0.000	0.000	0.000	0.000
194	A	831	MET	0	-0.030	0.016	48.413	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	832	VAL	0	0.031	0.011	53.497	0.001	0.001	0.000	0.000	0.000	0.000
196	A	833	LEU	0	-0.034	-0.024	52.424	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	834	LYS	1	0.947	0.992	56.519	0.013	0.013	0.000	0.000	0.000	0.000
198	A	835	SER	0	0.004	0.010	57.839	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	836	GLN	0	-0.007	-0.018	56.787	0.000	0.000	0.000	0.000	0.000	0.000
200	A	837	ASP	-1	-0.944	-0.961	57.595	-0.015	-0.015	0.000	0.000	0.000	0.000
201	A	838	HIS	0	-0.036	-0.038	57.561	0.001	0.001	0.000	0.000	0.000	0.000
202	A	839	GLU	-1	-0.877	-0.950	62.785	-0.009	-0.009	0.000	0.000	0.000	0.000
203	A	840	GLY	0	-0.020	0.005	65.652	0.001	0.001	0.000	0.000	0.000	0.000
204	A	841	ALA	0	-0.061	-0.043	61.436	0.000	0.000	0.000	0.000	0.000	0.000
205	A	842	LEU	0	0.029	0.029	61.063	0.000	0.000	0.000	0.000	0.000	0.000
206	A	843	ALA	0	-0.009	-0.020	57.029	0.001	0.001	0.000	0.000	0.000	0.000
207	A	844	LYS	1	0.819	0.896	56.970	0.004	0.004	0.000	0.000	0.000	0.000
208	A	845	VAL	0	-0.021	-0.012	50.931	0.000	0.000	0.000	0.000	0.000	0.000
209	A	846	VAL	0	0.007	-0.002	52.793	0.000	0.000	0.000	0.000	0.000	0.000
210	A	847	ALA	0	-0.024	-0.009	48.538	0.000	0.000	0.000	0.000	0.000	0.000
211	A	848	GLU	-1	-0.888	-0.944	50.512	0.001	0.001	0.000	0.000	0.000	0.000
212	A	849	THR	0	0.005	-0.024	46.478	0.000	0.000	0.000	0.000	0.000	0.000
213	A	850	LYS	1	0.871	0.961	48.899	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	851	ASP	-1	-0.886	-0.957	50.768	0.003	0.003	0.000	0.000	0.000	0.000
215	A	852	SER	0	-0.032	-0.020	46.442	0.000	0.000	0.000	0.000	0.000	0.000
216	A	853	THR	0	-0.012	0.008	48.528	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	854	ILE	0	0.012	-0.003	46.648	0.000	0.000	0.000	0.000	0.000	0.000
218	A	855	THR	0	-0.039	-0.023	50.873	0.000	0.000	0.000	0.000	0.000	0.000
219	A	856	ILE	0	0.009	0.014	52.042	0.000	0.000	0.000	0.000	0.000	0.000
220	A	857	ALA	0	0.002	-0.001	55.753	0.000	0.000	0.000	0.000	0.000	0.000
221	A	858	ILE	0	-0.003	-0.003	57.449	0.000	0.000	0.000	0.000	0.000	0.000
222	A	859	GLN	0	0.108	0.053	61.252	0.001	0.001	0.000	0.000	0.000	0.000
223	A	860	GLY	0	0.081	0.024	64.495	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	861	GLU	-1	-0.843	-0.932	66.890	-0.008	-0.008	0.000	0.000	0.000	0.000
225	A	862	PRO	0	-0.007	-0.027	66.539	0.000	0.000	0.000	0.000	0.000	0.000
226	A	863	ARG	1	0.912	0.948	63.382	0.009	0.009	0.000	0.000	0.000	0.000
227	A	864	CYS	0	0.036	0.031	63.267	0.000	0.000	0.000	0.000	0.000	0.000
228	A	865	LYS	1	0.801	0.924	61.606	0.005	0.005	0.000	0.000	0.000	0.000
229	A	866	ARG	1	0.917	0.978	60.265	0.007	0.007	0.000	0.000	0.000	0.000
230	A	867	GLU	-1	-0.892	-0.963	58.886	-0.011	-0.011	0.000	0.000	0.000	0.000
231	A	868	TYR	0	0.024	0.010	55.453	0.000	0.000	0.000	0.000	0.000	0.000
232	A	869	LEU	0	0.000	0.008	55.038	0.000	0.000	0.000	0.000	0.000	0.000
233	A	870	SER	0	-0.036	-0.011	54.215	0.000	0.000	0.000	0.000	0.000	0.000
234	A	871	ILE	0	0.018	0.012	51.929	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	872	ILE	0	0.022	-0.004	50.865	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	873	TRP	0	-0.023	-0.017	49.689	0.000	0.000	0.000	0.000	0.000	0.000
237	A	874	TYR	0	-0.045	-0.022	46.317	0.000	0.000	0.000	0.000	0.000	0.000
238	A	875	GLU	-1	-0.813	-0.936	46.056	-0.019	-0.019	0.000	0.000	0.000	0.000
239	A	876	ILE	0	-0.007	-0.002	45.011	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	877	LYS	1	0.883	0.956	44.257	0.011	0.011	0.000	0.000	0.000	0.000
241	A	878	LYS	1	0.864	0.944	41.900	0.021	0.021	0.000	0.000	0.000	0.000
242	A	879	ILE	0	0.012	0.021	40.238	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	880	ASN	0	0.057	0.016	39.426	0.000	0.000	0.000	0.000	0.000	0.000
244	A	881	ALA	0	-0.027	0.000	38.752	0.001	0.001	0.000	0.000	0.000	0.000
245	A	882	ASN	0	-0.070	-0.032	35.150	0.000	0.000	0.000	0.000	0.000	0.000
246	A	883	PHE	0	-0.034	-0.015	34.247	0.000	0.000	0.000	0.000	0.000	0.000
247	A	884	THR	0	0.010	0.005	32.303	0.000	0.000	0.000	0.000	0.000	0.000
248	A	885	ASN	0	-0.018	0.000	34.754	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	886	LEU	0	0.011	0.016	37.171	0.001	0.001	0.000	0.000	0.000	0.000
250	A	887	ASP	-1	-0.831	-0.883	40.235	0.001	0.001	0.000	0.000	0.000	0.000
251	A	888	VAL	0	-0.007	-0.006	43.555	0.000	0.000	0.000	0.000	0.000	0.000
252	A	889	LYS	1	0.810	0.891	46.317	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	890	GLU	-1	-0.833	-0.928	49.435	-0.006	-0.006	0.000	0.000	0.000	0.000
254	A	891	PHE	0	0.000	-0.004	52.642	0.000	0.000	0.000	0.000	0.000	0.000
255	A	892	ILE	0	0.025	0.009	56.155	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	893	PRO	0	-0.026	-0.001	59.519	0.001	0.001	0.000	0.000	0.000	0.000
257	A	894	LEU	0	0.040	0.016	62.434	0.000	0.000	0.000	0.000	0.000	0.000
258	A	895	PRO	0	0.010	0.000	65.705	0.000	0.000	0.000	0.000	0.000	0.000
259	A	896	GLY	0	0.000	-0.004	68.548	0.000	0.000	0.000	0.000	0.000	0.000
260	A	897	HIS	0	0.011	-0.001	67.789	0.000	0.000	0.000	0.000	0.000	0.000
261	A	898	PRO	0	0.007	0.005	65.025	0.000	0.000	0.000	0.000	0.000	0.000
262	A	899	ASP	-1	-0.858	-0.934	63.121	0.001	0.001	0.000	0.000	0.000	0.000
263	A	900	GLU	-1	-0.902	-0.928	62.676	0.002	0.002	0.000	0.000	0.000	0.000
264	A	901	LEU	0	-0.037	-0.022	57.092	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	902	VAL	0	0.021	0.015	60.009	0.000	0.000	0.000	0.000	0.000	0.000
266	A	903	GLU	-1	-0.909	-0.960	52.500	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	904	TYR	0	0.052	-0.007	53.942	0.000	0.000	0.000	0.000	0.000	0.000
268	A	905	LYS	1	0.897	0.930	48.895	0.003	0.003	0.000	0.000	0.000	0.000
269	A	906	GLU	-1	-0.928	-0.958	54.896	0.000	0.000	0.000	0.000	0.000	0.000
270	A	907	LEU	0	0.009	0.007	57.935	0.000	0.000	0.000	0.000	0.000	0.000
271	A	908	LEU	0	0.025	0.014	54.495	0.000	0.000	0.000	0.000	0.000	0.000
272	A	909	GLY	0	-0.055	-0.027	57.782	0.000	0.000	0.000	0.000	0.000	0.000
273	A	910	LEU	0	0.029	-0.003	58.435	0.000	0.000	0.000	0.000	0.000	0.000
274	A	911	GLU	-1	-0.881	-0.933	61.225	-0.005	-0.005	0.000	0.000	0.000	0.000
275	A	912	LYS	1	0.885	0.954	54.799	0.004	0.004	0.000	0.000	0.000	0.000
276	A	913	MET	0	-0.106	-0.047	60.804	0.000	0.000	0.000	0.000	0.000	0.000
277	A	914	GLY	0	-0.013	0.014	63.015	0.000	0.000	0.000	0.000	0.000	0.000
278	A	915	ARG	1	0.889	0.933	65.378	0.001	0.001	0.000	0.000	0.000	0.000
279	A	916	ASP	-1	-0.774	-0.885	66.347	-0.004	-0.004	0.000	0.000	0.000	0.000
280	A	917	GLU	-1	-0.978	-0.966	68.746	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	918	TYR	0	0.006	-0.006	62.776	0.000	0.000	0.000	0.000	0.000	0.000
282	A	919	VAL	0	0.010	-0.004	67.010	0.000	0.000	0.000	0.000	0.000	0.000
283	A	920	SER	0	0.010	0.010	67.139	0.000	0.000	0.000	0.000	0.000	0.000
284	A	921	GLY	0	0.030	-0.003	67.758	0.000	0.000	0.000	0.000	0.000	0.000
285	A	922	LYS	1	0.823	0.893	62.915	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	923	LEU	0	-0.019	-0.013	68.027	0.000	0.000	0.000	0.000	0.000	0.000
287	A	924	GLU	-1	-0.962	-0.957	70.956	0.002	0.002	0.000	0.000	0.000	0.000
288	A	925	LYS	1	0.841	0.930	71.774	0.000	0.000	0.000	0.000	0.000	0.000
289	A	926	VAL	0	-0.002	0.000	71.017	0.000	0.000	0.000	0.000	0.000	0.000
290	A	927	PHE	0	-0.019	-0.008	68.060	0.000	0.000	0.000	0.000	0.000	0.000
291	A	928	SER	0	-0.004	0.004	69.422	0.000	0.000	0.000	0.000	0.000	0.000
292	A	929	VAL	0	0.020	-0.011	63.381	0.000	0.000	0.000	0.000	0.000	0.000
293	A	930	SER	0	0.050	0.006	64.806	0.000	0.000	0.000	0.000	0.000	0.000
294	A	931	LYS	1	0.955	0.987	65.785	0.003	0.003	0.000	0.000	0.000	0.000
295	A	932	MET	0	-0.029	-0.018	63.878	0.000	0.000	0.000	0.000	0.000	0.000
296	A	933	LEU	0	0.035	0.037	59.753	0.000	0.000	0.000	0.000	0.000	0.000
297	A	934	ASP	-1	-0.858	-0.933	62.053	-0.006	-0.006	0.000	0.000	0.000	0.000
298	A	935	SER	0	-0.175	-0.094	64.236	0.000	0.000	0.000	0.000	0.000	0.000
299	A	936	VAL	0	-0.005	-0.016	58.133	0.000	0.000	0.000	0.000	0.000	0.000
300	A	937	ILE	0	-0.058	-0.035	55.933	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	938	SER	0	-0.066	-0.043	59.762	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	939	NME	0	0.033	0.051	61.783	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:630:ACE )