FMO DATABASE

FMODB ID: 396QL

Calculation Name: 3WOZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3WOZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q8BRT1

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	225
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2780156.299032
FMO2-HF: Nuclear repulsion	2690246.961188
FMO2-HF: Total energy	-89909.337844
FMO2-MP2: Total energy	-90171.968873

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:645:THR)

Summations of interaction energy for fragment #1(A:645:THR)

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.
-4.426	-0.926	0.013	-1.506	-2.007	0

Interaction energy analysis for fragmet #1(A:645:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.056 / q_NPA : -0.042

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	647	ASP	-1	-0.809	-0.907	3.181	-0.064	2.365	-0.009	-1.228	-1.191	-0.001
4	A	648	VAL	0	0.020	0.017	5.276	1.453	1.491	-0.001	-0.002	-0.035	0.000
5	A	649	ALA	0	0.021	0.013	8.361	0.395	0.395	0.000	0.000	0.000	0.000
6	A	650	GLU	-1	-0.773	-0.876	5.080	3.543	3.632	-0.001	-0.003	-0.085	0.000
7	A	651	VAL	0	-0.007	0.003	4.517	0.349	0.464	-0.001	-0.022	-0.093	0.000
8	A	652	LEU	0	-0.009	-0.014	6.808	-0.418	-0.418	0.000	0.000	0.000	0.000
9	A	653	ASN	0	-0.039	-0.020	9.335	-0.538	-0.538	0.000	0.000	0.000	0.000
10	A	654	ARG	1	0.849	0.915	3.185	-8.079	-7.620	0.015	-0.145	-0.329	0.001
11	A	655	CYS	0	-0.059	-0.024	9.271	-0.373	-0.373	0.000	0.000	0.000	0.000
12	A	656	ALA	0	-0.047	-0.027	11.609	-0.243	-0.243	0.000	0.000	0.000	0.000
13	A	657	SER	0	-0.018	-0.005	13.063	-0.224	-0.224	0.000	0.000	0.000	0.000
14	A	658	SER	0	0.036	0.012	14.814	-0.035	-0.035	0.000	0.000	0.000	0.000
15	A	659	ASN	0	-0.023	-0.007	14.082	-0.172	-0.172	0.000	0.000	0.000	0.000
16	A	660	TRP	0	0.064	0.012	14.597	0.136	0.136	0.000	0.000	0.000	0.000
17	A	661	SER	0	0.022	0.013	12.302	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	662	GLU	-1	-0.839	-0.899	10.096	1.876	1.876	0.000	0.000	0.000	0.000
19	A	663	ARG	1	0.779	0.866	9.726	-0.541	-0.541	0.000	0.000	0.000	0.000
20	A	664	LYS	1	0.798	0.881	8.940	-1.671	-1.671	0.000	0.000	0.000	0.000
21	A	665	GLU	-1	-0.777	-0.883	5.940	2.095	2.095	0.000	0.000	0.000	0.000
22	A	666	GLY	0	-0.006	-0.009	6.150	0.461	0.461	0.000	0.000	0.000	0.000
23	A	667	LEU	0	-0.011	-0.021	7.673	-0.280	-0.280	0.000	0.000	0.000	0.000
24	A	668	LEU	0	-0.003	0.004	6.884	-0.282	-0.282	0.000	0.000	0.000	0.000
25	A	669	GLY	0	0.026	0.018	4.494	-0.475	-0.413	-0.001	-0.018	-0.042	0.000
26	A	670	LEU	0	-0.004	-0.006	5.086	-0.949	-0.949	-0.001	-0.001	0.002	0.000
27	A	671	GLN	0	-0.027	-0.030	8.491	-0.291	-0.291	0.000	0.000	0.000	0.000
28	A	672	ASN	0	-0.003	0.003	3.290	0.182	0.490	0.012	-0.087	-0.234	0.000
29	A	673	LEU	0	-0.019	-0.006	6.312	-0.248	-0.248	0.000	0.000	0.000	0.000
30	A	674	LEU	0	-0.005	-0.005	8.182	0.011	0.011	0.000	0.000	0.000	0.000
31	A	675	LYS	1	0.823	0.905	9.898	0.117	0.117	0.000	0.000	0.000	0.000
32	A	676	ASN	0	-0.079	-0.040	7.577	-0.021	-0.021	0.000	0.000	0.000	0.000
33	A	677	GLN	0	0.000	0.001	10.668	-0.034	-0.034	0.000	0.000	0.000	0.000
34	A	678	ARG	1	0.858	0.939	7.270	1.575	1.575	0.000	0.000	0.000	0.000
35	A	679	THR	0	-0.013	-0.010	11.860	0.092	0.092	0.000	0.000	0.000	0.000
36	A	680	LEU	0	-0.014	0.001	12.052	-0.042	-0.042	0.000	0.000	0.000	0.000
37	A	681	SER	0	-0.007	-0.039	14.835	0.012	0.012	0.000	0.000	0.000	0.000
38	A	682	ARG	1	0.861	0.874	17.210	0.090	0.090	0.000	0.000	0.000	0.000
39	A	683	ILE	0	0.014	0.001	17.344	0.033	0.033	0.000	0.000	0.000	0.000
40	A	684	GLU	-1	-0.816	-0.873	12.138	0.053	0.053	0.000	0.000	0.000	0.000
41	A	685	LEU	0	0.046	0.027	15.759	0.081	0.081	0.000	0.000	0.000	0.000
42	A	686	LYS	1	0.893	0.940	17.622	-0.148	-0.148	0.000	0.000	0.000	0.000
43	A	687	ARG	1	0.936	0.968	12.892	-0.768	-0.768	0.000	0.000	0.000	0.000
44	A	688	LEU	0	0.007	0.012	13.153	0.075	0.075	0.000	0.000	0.000	0.000
45	A	689	CYS	0	0.013	0.012	15.940	0.014	0.014	0.000	0.000	0.000	0.000
46	A	690	GLU	-1	-0.844	-0.892	19.541	0.276	0.276	0.000	0.000	0.000	0.000
47	A	691	ILE	0	-0.069	-0.034	13.733	0.003	0.003	0.000	0.000	0.000	0.000
48	A	692	PHE	0	0.047	-0.001	14.191	0.013	0.013	0.000	0.000	0.000	0.000
49	A	693	THR	0	-0.044	-0.037	18.624	-0.033	-0.033	0.000	0.000	0.000	0.000
50	A	694	ARG	1	0.912	0.963	17.906	-0.547	-0.547	0.000	0.000	0.000	0.000
51	A	695	MET	0	-0.017	0.017	13.815	-0.020	-0.020	0.000	0.000	0.000	0.000
52	A	696	PHE	0	0.047	0.021	19.546	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	697	ALA	0	-0.056	-0.037	22.792	-0.028	-0.028	0.000	0.000	0.000	0.000
54	A	698	ASP	-1	-0.792	-0.870	17.923	0.658	0.658	0.000	0.000	0.000	0.000
55	A	699	PRO	0	-0.003	0.002	21.418	-0.027	-0.027	0.000	0.000	0.000	0.000
56	A	700	HIS	0	0.012	0.011	18.920	-0.025	-0.025	0.000	0.000	0.000	0.000
57	A	701	GLY	0	0.052	0.023	20.079	0.014	0.014	0.000	0.000	0.000	0.000
58	A	702	LYS	1	0.857	0.934	15.508	-0.500	-0.500	0.000	0.000	0.000	0.000
59	A	703	VAL	0	0.058	0.026	14.589	0.009	0.009	0.000	0.000	0.000	0.000
60	A	704	PHE	0	0.059	0.025	16.671	-0.025	-0.025	0.000	0.000	0.000	0.000
61	A	705	SER	0	-0.044	-0.039	19.240	-0.051	-0.051	0.000	0.000	0.000	0.000
62	A	706	MET	0	-0.001	0.007	11.409	-0.055	-0.055	0.000	0.000	0.000	0.000
63	A	707	PHE	0	0.035	0.030	15.345	-0.021	-0.021	0.000	0.000	0.000	0.000
64	A	708	LEU	0	-0.007	-0.001	16.679	-0.050	-0.050	0.000	0.000	0.000	0.000
65	A	709	GLU	-1	-0.855	-0.932	16.488	0.324	0.324	0.000	0.000	0.000	0.000
66	A	710	THR	0	0.014	-0.005	12.603	-0.033	-0.033	0.000	0.000	0.000	0.000
67	A	711	LEU	0	-0.041	-0.009	15.547	-0.053	-0.053	0.000	0.000	0.000	0.000
68	A	712	VAL	0	0.016	0.016	18.722	-0.038	-0.038	0.000	0.000	0.000	0.000
69	A	713	ASP	-1	-0.819	-0.887	14.003	-0.045	-0.045	0.000	0.000	0.000	0.000
70	A	714	PHE	0	-0.015	-0.023	15.789	-0.029	-0.029	0.000	0.000	0.000	0.000
71	A	715	ILE	0	0.007	-0.004	17.194	-0.024	-0.024	0.000	0.000	0.000	0.000
72	A	716	GLN	0	-0.041	-0.038	19.677	-0.030	-0.030	0.000	0.000	0.000	0.000
73	A	717	VAL	0	-0.038	-0.010	15.640	-0.019	-0.019	0.000	0.000	0.000	0.000
74	A	718	HIS	0	0.007	0.000	15.150	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	719	LYS	1	0.858	0.926	20.530	0.092	0.092	0.000	0.000	0.000	0.000
76	A	720	ASP	-1	-0.832	-0.901	24.016	-0.067	-0.067	0.000	0.000	0.000	0.000
77	A	721	ASP	-1	-0.814	-0.866	22.604	-0.048	-0.048	0.000	0.000	0.000	0.000
78	A	722	LEU	0	-0.037	-0.014	20.221	0.026	0.026	0.000	0.000	0.000	0.000
79	A	723	GLN	0	-0.048	-0.033	24.257	0.023	0.023	0.000	0.000	0.000	0.000
80	A	724	ASP	-1	-0.893	-0.941	27.355	0.056	0.056	0.000	0.000	0.000	0.000
81	A	725	TRP	0	-0.045	-0.038	20.786	0.017	0.017	0.000	0.000	0.000	0.000
82	A	726	LEU	0	0.022	0.016	26.076	0.018	0.018	0.000	0.000	0.000	0.000
83	A	727	PHE	0	0.047	0.016	27.960	0.005	0.005	0.000	0.000	0.000	0.000
84	A	728	VAL	0	-0.013	0.007	25.073	0.006	0.006	0.000	0.000	0.000	0.000
85	A	729	LEU	0	0.005	0.008	22.991	0.013	0.013	0.000	0.000	0.000	0.000
86	A	730	LEU	0	0.056	0.025	25.800	0.008	0.008	0.000	0.000	0.000	0.000
87	A	731	THR	0	-0.041	-0.041	29.124	0.008	0.008	0.000	0.000	0.000	0.000
88	A	732	GLN	0	-0.011	-0.006	26.282	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	733	LEU	0	-0.013	0.006	24.070	0.013	0.013	0.000	0.000	0.000	0.000
90	A	734	LEU	0	0.008	0.004	27.706	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	735	LYS	1	0.861	0.942	30.229	-0.160	-0.160	0.000	0.000	0.000	0.000
92	A	736	LYS	1	0.843	0.930	24.856	-0.292	-0.292	0.000	0.000	0.000	0.000
93	A	737	MET	0	-0.016	0.002	29.277	0.006	0.006	0.000	0.000	0.000	0.000
94	A	738	GLY	0	-0.019	-0.014	31.302	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	739	ALA	0	-0.054	-0.032	30.805	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	740	ASP	-1	-0.855	-0.923	32.766	0.140	0.140	0.000	0.000	0.000	0.000
97	A	741	LEU	0	0.013	0.026	26.843	0.007	0.007	0.000	0.000	0.000	0.000
98	A	742	LEU	0	0.075	0.036	27.700	-0.014	-0.014	0.000	0.000	0.000	0.000
99	A	743	GLY	0	0.069	0.035	29.067	0.004	0.004	0.000	0.000	0.000	0.000
100	A	744	SER	0	-0.003	-0.004	25.502	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	745	VAL	0	-0.005	-0.010	24.207	0.006	0.006	0.000	0.000	0.000	0.000
102	A	746	GLN	0	-0.006	-0.014	26.065	-0.010	-0.010	0.000	0.000	0.000	0.000
103	A	747	ALA	0	0.019	0.009	27.048	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	748	LYS	1	0.818	0.915	20.197	-0.268	-0.268	0.000	0.000	0.000	0.000
105	A	749	VAL	0	0.016	0.006	24.427	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	750	GLN	0	-0.030	-0.025	26.223	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	751	LYS	1	0.907	0.958	23.973	-0.042	-0.042	0.000	0.000	0.000	0.000
108	A	752	ALA	0	0.035	0.017	23.048	-0.013	-0.013	0.000	0.000	0.000	0.000
109	A	753	LEU	0	-0.023	-0.007	24.648	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	754	ASP	-1	-0.797	-0.880	28.155	0.055	0.055	0.000	0.000	0.000	0.000
111	A	755	ILE	0	-0.009	0.001	22.489	-0.010	-0.010	0.000	0.000	0.000	0.000
112	A	756	THR	0	-0.034	-0.035	25.931	-0.009	-0.009	0.000	0.000	0.000	0.000
113	A	757	ARG	1	0.816	0.890	27.317	-0.054	-0.054	0.000	0.000	0.000	0.000
114	A	758	GLU	-1	-0.866	-0.918	26.997	0.008	0.008	0.000	0.000	0.000	0.000
115	A	759	SER	0	-0.041	-0.022	25.564	-0.019	-0.019	0.000	0.000	0.000	0.000
116	A	760	PHE	0	-0.006	-0.012	24.570	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	761	PRO	0	0.047	0.033	29.984	0.002	0.002	0.000	0.000	0.000	0.000
118	A	762	ASN	0	0.041	0.024	33.668	0.012	0.012	0.000	0.000	0.000	0.000
119	A	763	ASP	-1	-0.795	-0.900	36.257	0.020	0.020	0.000	0.000	0.000	0.000
120	A	764	LEU	0	-0.001	0.007	32.624	0.008	0.008	0.000	0.000	0.000	0.000
121	A	765	GLN	0	0.009	0.012	32.027	0.019	0.019	0.000	0.000	0.000	0.000
122	A	766	PHE	0	0.052	0.006	34.511	0.009	0.009	0.000	0.000	0.000	0.000
123	A	767	ASN	0	-0.019	-0.018	37.556	0.007	0.007	0.000	0.000	0.000	0.000
124	A	768	ILE	0	-0.014	0.008	31.639	0.006	0.006	0.000	0.000	0.000	0.000
125	A	769	LEU	0	-0.017	-0.004	34.859	0.007	0.007	0.000	0.000	0.000	0.000
126	A	770	MET	0	-0.036	0.014	37.358	0.002	0.002	0.000	0.000	0.000	0.000
127	A	771	ARG	1	0.881	0.914	37.239	-0.053	-0.053	0.000	0.000	0.000	0.000
128	A	772	PHE	0	-0.014	-0.012	34.124	0.007	0.007	0.000	0.000	0.000	0.000
129	A	773	THR	0	-0.038	-0.033	37.784	0.004	0.004	0.000	0.000	0.000	0.000
130	A	774	VAL	0	-0.038	-0.021	40.873	0.000	0.000	0.000	0.000	0.000	0.000
131	A	775	ASP	-1	-0.832	-0.887	37.213	0.110	0.110	0.000	0.000	0.000	0.000
132	A	776	GLN	0	0.014	0.009	40.766	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	777	THR	0	-0.103	-0.051	37.535	0.004	0.004	0.000	0.000	0.000	0.000
134	A	778	GLN	0	0.036	0.018	35.681	0.020	0.020	0.000	0.000	0.000	0.000
135	A	779	THR	0	-0.010	-0.021	39.044	-0.009	-0.009	0.000	0.000	0.000	0.000
136	A	780	PRO	0	-0.014	0.017	38.474	0.006	0.006	0.000	0.000	0.000	0.000
137	A	781	SER	0	0.061	0.028	37.269	-0.008	-0.008	0.000	0.000	0.000	0.000
138	A	782	LEU	0	0.017	-0.008	39.906	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	783	LYS	1	0.884	0.933	36.803	-0.125	-0.125	0.000	0.000	0.000	0.000
140	A	784	VAL	0	0.035	0.027	34.788	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	785	LYS	1	0.791	0.919	36.975	-0.085	-0.085	0.000	0.000	0.000	0.000
142	A	786	VAL	0	-0.004	-0.009	38.280	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	787	ALA	0	0.002	0.010	34.095	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	788	ILE	0	0.007	-0.001	36.175	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	789	LEU	0	-0.020	-0.009	37.402	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	790	LYS	1	1.009	1.000	37.589	-0.083	-0.083	0.000	0.000	0.000	0.000
147	A	791	TYR	0	-0.025	-0.006	30.904	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	792	ILE	0	0.010	-0.005	36.367	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	793	GLU	-1	-0.837	-0.875	39.306	0.038	0.038	0.000	0.000	0.000	0.000
150	A	794	THR	0	-0.019	-0.036	35.593	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	795	LEU	0	-0.043	-0.016	35.231	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	796	ALA	0	0.038	0.000	37.917	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	797	LYS	1	0.791	0.890	39.720	-0.033	-0.033	0.000	0.000	0.000	0.000
154	A	798	GLN	0	-0.069	-0.040	33.569	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	799	MET	0	-0.083	-0.020	38.888	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	800	ASP	-1	-0.829	-0.899	40.592	-0.008	-0.008	0.000	0.000	0.000	0.000
157	A	801	PRO	0	0.030	-0.002	42.976	0.004	0.004	0.000	0.000	0.000	0.000
158	A	802	ARG	1	0.761	0.865	45.737	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	803	ASP	-1	-0.768	-0.892	40.306	0.008	0.008	0.000	0.000	0.000	0.000
160	A	804	PHE	0	-0.045	-0.010	42.782	0.006	0.006	0.000	0.000	0.000	0.000
161	A	805	THR	0	0.007	-0.013	45.383	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	806	ASN	0	0.028	0.023	47.660	0.006	0.006	0.000	0.000	0.000	0.000
163	A	807	SER	0	0.005	-0.002	46.002	0.001	0.001	0.000	0.000	0.000	0.000
164	A	808	SER	0	0.021	-0.007	48.534	0.001	0.001	0.000	0.000	0.000	0.000
165	A	809	GLU	-1	-0.821	-0.902	42.482	0.057	0.057	0.000	0.000	0.000	0.000
166	A	810	THR	0	0.035	0.023	44.567	0.003	0.003	0.000	0.000	0.000	0.000
167	A	811	ARG	1	0.905	0.954	46.153	-0.030	-0.030	0.000	0.000	0.000	0.000
168	A	812	LEU	0	-0.012	0.010	46.535	0.001	0.001	0.000	0.000	0.000	0.000
169	A	813	ALA	0	0.014	-0.006	43.836	0.003	0.003	0.000	0.000	0.000	0.000
170	A	814	VAL	0	0.025	0.005	45.660	0.002	0.002	0.000	0.000	0.000	0.000
171	A	815	SER	0	-0.012	-0.017	48.040	0.000	0.000	0.000	0.000	0.000	0.000
172	A	816	ARG	1	0.791	0.891	42.878	-0.077	-0.077	0.000	0.000	0.000	0.000
173	A	817	VAL	0	0.051	0.037	44.685	0.002	0.002	0.000	0.000	0.000	0.000
174	A	818	ILE	0	0.019	0.025	47.346	0.000	0.000	0.000	0.000	0.000	0.000
175	A	819	THR	0	-0.054	-0.029	49.699	0.001	0.001	0.000	0.000	0.000	0.000
176	A	820	TRP	0	0.032	-0.001	42.163	0.002	0.002	0.000	0.000	0.000	0.000
177	A	821	THR	0	0.011	-0.009	48.534	0.001	0.001	0.000	0.000	0.000	0.000
178	A	822	THR	0	-0.062	-0.045	50.446	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	823	GLU	-1	-0.790	-0.868	46.843	0.076	0.076	0.000	0.000	0.000	0.000
180	A	824	PRO	0	0.054	0.033	50.308	0.000	0.000	0.000	0.000	0.000	0.000
181	A	825	LYS	1	0.826	0.888	47.188	-0.078	-0.078	0.000	0.000	0.000	0.000
182	A	826	SER	0	-0.013	-0.026	44.851	0.003	0.003	0.000	0.000	0.000	0.000
183	A	827	SER	0	0.032	0.010	47.198	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	828	ASP	-1	-0.862	-0.908	42.725	0.076	0.076	0.000	0.000	0.000	0.000
185	A	829	VAL	0	-0.028	-0.018	43.028	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	830	ARG	1	0.864	0.939	44.841	-0.062	-0.062	0.000	0.000	0.000	0.000
187	A	831	LYS	1	0.911	0.943	46.683	-0.048	-0.048	0.000	0.000	0.000	0.000
188	A	832	ALA	0	0.038	0.027	42.280	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	833	ALA	0	-0.002	0.009	44.351	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	834	GLN	0	0.045	0.020	46.534	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	835	SER	0	-0.014	-0.020	43.820	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	836	VAL	0	-0.002	0.020	42.665	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	837	LEU	0	-0.030	-0.021	45.325	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	838	ILE	0	0.001	0.005	48.974	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	839	SER	0	0.001	-0.017	44.844	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	840	LEU	0	0.005	-0.007	43.537	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	841	PHE	0	-0.025	-0.009	47.233	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	842	GLU	-1	-0.924	-0.971	48.476	0.018	0.018	0.000	0.000	0.000	0.000
199	A	843	LEU	0	-0.045	0.001	43.865	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	844	ASN	0	-0.026	-0.040	47.660	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	845	THR	0	0.052	0.031	50.235	0.001	0.001	0.000	0.000	0.000	0.000
202	A	846	PRO	0	0.000	0.008	53.423	0.002	0.002	0.000	0.000	0.000	0.000
203	A	847	GLU	-1	-0.780	-0.860	49.764	0.017	0.017	0.000	0.000	0.000	0.000
204	A	848	PHE	0	0.014	-0.005	48.605	0.003	0.003	0.000	0.000	0.000	0.000
205	A	849	THR	0	-0.008	-0.018	52.653	0.002	0.002	0.000	0.000	0.000	0.000
206	A	850	MET	0	-0.039	-0.018	54.041	0.001	0.001	0.000	0.000	0.000	0.000
207	A	851	LEU	0	-0.049	-0.012	49.644	0.001	0.001	0.000	0.000	0.000	0.000
208	A	852	LEU	0	-0.002	-0.008	53.704	0.002	0.002	0.000	0.000	0.000	0.000
209	A	853	GLY	0	0.009	0.014	56.114	0.001	0.001	0.000	0.000	0.000	0.000
210	A	854	ALA	0	-0.053	-0.014	55.624	0.000	0.000	0.000	0.000	0.000	0.000
211	A	855	LEU	0	-0.004	-0.004	52.921	0.002	0.002	0.000	0.000	0.000	0.000
212	A	856	PRO	0	-0.010	-0.007	56.810	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	857	LYS	1	1.020	0.988	59.151	-0.026	-0.026	0.000	0.000	0.000	0.000
214	A	858	THR	0	0.011	0.018	58.786	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	859	PHE	0	0.022	0.002	53.110	0.001	0.001	0.000	0.000	0.000	0.000
216	A	860	GLN	0	-0.030	-0.006	56.631	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	861	ASP	-1	-0.824	-0.897	58.880	0.030	0.030	0.000	0.000	0.000	0.000
218	A	862	GLY	0	0.000	-0.001	57.131	0.000	0.000	0.000	0.000	0.000	0.000
219	A	863	ALA	0	0.024	0.002	54.917	0.000	0.000	0.000	0.000	0.000	0.000
220	A	864	THR	0	-0.009	-0.012	55.980	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	865	LYS	1	0.844	0.903	59.293	-0.034	-0.034	0.000	0.000	0.000	0.000
222	A	866	LEU	0	-0.081	-0.029	53.042	0.001	0.001	0.000	0.000	0.000	0.000
223	A	867	LEU	0	-0.003	0.005	52.435	0.000	0.000	0.000	0.000	0.000	0.000
224	A	868	HIS	0	-0.058	-0.024	56.150	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	869	ASN	0	-0.025	-0.003	57.180	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:645:THR)