FMO DATABASE

FMODB ID: JL139

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	OptHSide
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	-2770932.287939
FMO2-HF: Nuclear repulsion	2681023.37278
FMO2-HF: Total energy	-89908.915159
FMO2-MP2: Total energy	-90171.529125

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.
-6.492	-2.374	0.035	-1.805	-2.347	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 : -0.053 / q_NPA : -0.035

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	-0.820	-0.908	3.006	-0.071	2.835	0.005	-1.496	-1.414	-0.001
4	A	648	VAL	0	0.025	0.014	5.060	1.365	1.418	-0.001	-0.003	-0.048	0.000
5	A	649	ALA	0	0.021	0.006	8.246	0.327	0.327	0.000	0.000	0.000	0.000
6	A	650	GLU	-1	-0.781	-0.880	4.656	4.466	4.601	-0.001	-0.013	-0.122	0.000
7	A	651	VAL	0	-0.004	0.004	4.375	0.086	0.219	-0.001	-0.025	-0.108	0.000
8	A	652	LEU	0	-0.005	-0.009	6.546	-0.461	-0.461	0.000	0.000	0.000	0.000
9	A	653	ASN	0	-0.023	-0.020	9.243	-0.643	-0.643	0.000	0.000	0.000	0.000
10	A	654	ARG	1	0.842	0.916	3.106	-10.199	-9.506	0.035	-0.237	-0.491	0.001
11	A	655	CYS	0	-0.058	-0.020	9.220	-0.415	-0.415	0.000	0.000	0.000	0.000
12	A	656	ALA	0	-0.056	-0.030	11.531	-0.243	-0.243	0.000	0.000	0.000	0.000
13	A	657	SER	0	-0.005	-0.001	12.525	-0.240	-0.240	0.000	0.000	0.000	0.000
14	A	658	SER	0	0.025	0.011	14.400	-0.066	-0.066	0.000	0.000	0.000	0.000
15	A	659	ASN	0	0.008	-0.001	14.416	-0.203	-0.203	0.000	0.000	0.000	0.000
16	A	660	TRP	0	0.066	0.013	14.384	0.143	0.143	0.000	0.000	0.000	0.000
17	A	661	SER	0	0.015	0.008	12.299	-0.016	-0.016	0.000	0.000	0.000	0.000
18	A	662	GLU	-1	-0.869	-0.915	10.084	2.116	2.116	0.000	0.000	0.000	0.000
19	A	663	ARG	1	0.760	0.858	9.580	-0.539	-0.539	0.000	0.000	0.000	0.000
20	A	664	LYS	1	0.782	0.877	9.443	-1.350	-1.350	0.000	0.000	0.000	0.000
21	A	665	GLU	-1	-0.793	-0.894	6.214	1.694	1.694	0.000	0.000	0.000	0.000
22	A	666	GLY	0	0.011	0.000	6.219	0.363	0.363	0.000	0.000	0.000	0.000
23	A	667	LEU	0	-0.004	-0.014	7.523	-0.283	-0.283	0.000	0.000	0.000	0.000
24	A	668	LEU	0	-0.014	0.001	6.767	-0.307	-0.307	0.000	0.000	0.000	0.000
25	A	669	GLY	0	0.023	0.018	4.638	-0.511	-0.452	-0.001	-0.015	-0.042	0.000
26	A	670	LEU	0	-0.001	-0.011	5.267	-0.791	-0.782	-0.001	0.000	-0.008	0.000
27	A	671	GLN	0	-0.026	-0.029	8.532	-0.308	-0.308	0.000	0.000	0.000	0.000
28	A	672	ASN	0	0.004	0.005	3.807	0.170	0.300	0.000	-0.016	-0.114	0.000
29	A	673	LEU	0	-0.013	0.000	6.457	-0.220	-0.220	0.000	0.000	0.000	0.000
30	A	674	LEU	0	-0.004	0.003	8.374	0.013	0.013	0.000	0.000	0.000	0.000
31	A	675	LYS	1	0.826	0.904	10.196	0.161	0.161	0.000	0.000	0.000	0.000
32	A	676	ASN	0	-0.097	-0.050	7.621	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	677	GLN	0	0.004	0.004	10.697	-0.018	-0.018	0.000	0.000	0.000	0.000
34	A	678	ARG	1	0.868	0.938	7.067	1.193	1.193	0.000	0.000	0.000	0.000
35	A	679	THR	0	-0.023	-0.015	11.526	0.115	0.115	0.000	0.000	0.000	0.000
36	A	680	LEU	0	-0.026	-0.004	11.982	0.007	0.007	0.000	0.000	0.000	0.000
37	A	681	SER	0	-0.007	-0.036	15.077	-0.014	-0.014	0.000	0.000	0.000	0.000
38	A	682	ARG	1	0.909	0.930	17.445	0.000	0.000	0.000	0.000	0.000	0.000
39	A	683	ILE	0	0.021	-0.008	17.586	0.023	0.023	0.000	0.000	0.000	0.000
40	A	684	GLU	-1	-0.821	-0.873	12.414	0.288	0.288	0.000	0.000	0.000	0.000
41	A	685	LEU	0	0.041	0.029	15.971	0.083	0.083	0.000	0.000	0.000	0.000
42	A	686	LYS	1	0.912	0.949	17.701	-0.236	-0.236	0.000	0.000	0.000	0.000
43	A	687	ARG	1	0.946	0.976	12.776	-0.976	-0.976	0.000	0.000	0.000	0.000
44	A	688	LEU	0	-0.004	0.000	13.097	0.065	0.065	0.000	0.000	0.000	0.000
45	A	689	CYS	0	0.012	0.011	15.986	0.001	0.001	0.000	0.000	0.000	0.000
46	A	690	GLU	-1	-0.869	-0.905	19.522	0.361	0.361	0.000	0.000	0.000	0.000
47	A	691	ILE	0	-0.079	-0.045	13.598	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	692	PHE	0	0.037	-0.002	14.165	0.014	0.014	0.000	0.000	0.000	0.000
49	A	693	THR	0	-0.041	-0.032	18.544	-0.039	-0.039	0.000	0.000	0.000	0.000
50	A	694	ARG	1	0.937	0.969	17.898	-0.625	-0.625	0.000	0.000	0.000	0.000
51	A	695	MET	0	-0.017	0.024	13.830	-0.020	-0.020	0.000	0.000	0.000	0.000
52	A	696	PHE	0	0.047	0.020	19.500	-0.017	-0.017	0.000	0.000	0.000	0.000
53	A	697	ALA	0	-0.088	-0.046	22.837	-0.035	-0.035	0.000	0.000	0.000	0.000
54	A	698	ASP	-1	-0.747	-0.848	17.787	0.680	0.680	0.000	0.000	0.000	0.000
55	A	699	PRO	0	-0.010	0.000	21.001	-0.029	-0.029	0.000	0.000	0.000	0.000
56	A	700	HIS	0	0.012	0.012	18.917	-0.028	-0.028	0.000	0.000	0.000	0.000
57	A	701	GLY	0	0.065	0.024	20.266	0.007	0.007	0.000	0.000	0.000	0.000
58	A	702	LYS	1	0.906	0.955	15.388	-0.442	-0.442	0.000	0.000	0.000	0.000
59	A	703	VAL	0	0.038	0.012	14.599	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	704	PHE	0	0.048	0.027	16.679	-0.019	-0.019	0.000	0.000	0.000	0.000
61	A	705	SER	0	-0.017	-0.020	19.470	-0.047	-0.047	0.000	0.000	0.000	0.000
62	A	706	MET	0	0.008	0.007	11.525	-0.047	-0.047	0.000	0.000	0.000	0.000
63	A	707	PHE	0	0.023	0.021	15.552	-0.019	-0.019	0.000	0.000	0.000	0.000
64	A	708	LEU	0	-0.014	-0.013	16.677	-0.046	-0.046	0.000	0.000	0.000	0.000
65	A	709	GLU	-1	-0.889	-0.940	16.602	0.209	0.209	0.000	0.000	0.000	0.000
66	A	710	THR	0	0.009	-0.008	12.754	-0.032	-0.032	0.000	0.000	0.000	0.000
67	A	711	LEU	0	-0.025	-0.003	15.639	-0.046	-0.046	0.000	0.000	0.000	0.000
68	A	712	VAL	0	0.017	0.023	18.651	-0.030	-0.030	0.000	0.000	0.000	0.000
69	A	713	ASP	-1	-0.826	-0.900	15.072	-0.078	-0.078	0.000	0.000	0.000	0.000
70	A	714	PHE	0	-0.017	-0.013	15.831	-0.023	-0.023	0.000	0.000	0.000	0.000
71	A	715	ILE	0	-0.006	-0.015	17.404	-0.016	-0.016	0.000	0.000	0.000	0.000
72	A	716	GLN	0	-0.029	-0.030	19.656	-0.021	-0.021	0.000	0.000	0.000	0.000
73	A	717	VAL	0	-0.043	-0.005	15.742	-0.017	-0.017	0.000	0.000	0.000	0.000
74	A	718	HIS	0	0.005	-0.002	15.267	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	719	LYS	1	0.871	0.942	20.648	0.071	0.071	0.000	0.000	0.000	0.000
76	A	720	ASP	-1	-0.851	-0.918	24.130	-0.038	-0.038	0.000	0.000	0.000	0.000
77	A	721	ASP	-1	-0.843	-0.920	22.713	0.013	0.013	0.000	0.000	0.000	0.000
78	A	722	LEU	0	-0.040	-0.021	20.487	0.032	0.032	0.000	0.000	0.000	0.000
79	A	723	GLN	0	-0.025	-0.017	24.601	0.016	0.016	0.000	0.000	0.000	0.000
80	A	724	ASP	-1	-0.903	-0.942	27.157	0.099	0.099	0.000	0.000	0.000	0.000
81	A	725	TRP	0	-0.052	-0.041	20.883	0.018	0.018	0.000	0.000	0.000	0.000
82	A	726	LEU	0	0.025	0.022	25.977	0.015	0.015	0.000	0.000	0.000	0.000
83	A	727	PHE	0	0.040	0.010	27.981	0.003	0.003	0.000	0.000	0.000	0.000
84	A	728	VAL	0	-0.004	0.009	25.180	0.002	0.002	0.000	0.000	0.000	0.000
85	A	729	LEU	0	0.008	0.012	22.950	0.011	0.011	0.000	0.000	0.000	0.000
86	A	730	LEU	0	0.055	0.022	25.811	0.004	0.004	0.000	0.000	0.000	0.000
87	A	731	THR	0	-0.029	-0.039	29.115	0.004	0.004	0.000	0.000	0.000	0.000
88	A	732	GLN	0	-0.036	-0.014	26.073	0.003	0.003	0.000	0.000	0.000	0.000
89	A	733	LEU	0	0.006	0.010	24.154	0.010	0.010	0.000	0.000	0.000	0.000
90	A	734	LEU	0	0.008	0.008	27.775	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	735	LYS	1	0.865	0.940	30.177	-0.181	-0.181	0.000	0.000	0.000	0.000
92	A	736	LYS	1	0.869	0.936	25.502	-0.281	-0.281	0.000	0.000	0.000	0.000
93	A	737	MET	0	-0.009	0.010	29.136	0.002	0.002	0.000	0.000	0.000	0.000
94	A	738	GLY	0	-0.031	-0.013	31.232	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	739	ALA	0	-0.079	-0.045	30.722	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	740	ASP	-1	-0.860	-0.911	32.886	0.128	0.128	0.000	0.000	0.000	0.000
97	A	741	LEU	0	0.013	0.021	26.849	0.008	0.008	0.000	0.000	0.000	0.000
98	A	742	LEU	0	0.067	0.030	27.978	-0.015	-0.015	0.000	0.000	0.000	0.000
99	A	743	GLY	0	0.061	0.026	29.150	0.003	0.003	0.000	0.000	0.000	0.000
100	A	744	SER	0	-0.005	-0.008	25.393	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	745	VAL	0	0.014	0.000	24.161	0.001	0.001	0.000	0.000	0.000	0.000
102	A	746	GLN	0	0.009	-0.017	25.858	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	747	ALA	0	0.016	0.014	26.783	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	748	LYS	1	0.832	0.917	20.116	-0.204	-0.204	0.000	0.000	0.000	0.000
105	A	749	VAL	0	-0.001	0.010	24.265	0.001	0.001	0.000	0.000	0.000	0.000
106	A	750	GLN	0	-0.007	-0.014	26.333	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	751	LYS	1	0.958	0.995	24.035	-0.031	-0.031	0.000	0.000	0.000	0.000
108	A	752	ALA	0	0.034	0.012	23.194	-0.013	-0.013	0.000	0.000	0.000	0.000
109	A	753	LEU	0	-0.027	-0.011	24.798	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	754	ASP	-1	-0.811	-0.893	28.345	0.049	0.049	0.000	0.000	0.000	0.000
111	A	755	ILE	0	-0.036	-0.006	22.848	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	756	THR	0	-0.030	-0.031	26.101	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	757	ARG	1	0.821	0.899	27.410	-0.055	-0.055	0.000	0.000	0.000	0.000
114	A	758	GLU	-1	-0.908	-0.939	27.566	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	759	SER	0	-0.042	-0.028	25.928	-0.016	-0.016	0.000	0.000	0.000	0.000
116	A	760	PHE	0	-0.028	-0.020	24.765	0.000	0.000	0.000	0.000	0.000	0.000
117	A	761	PRO	0	0.055	0.037	30.318	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	762	ASN	0	0.080	0.042	33.921	0.012	0.012	0.000	0.000	0.000	0.000
119	A	763	ASP	-1	-0.787	-0.891	36.442	0.038	0.038	0.000	0.000	0.000	0.000
120	A	764	LEU	0	-0.008	-0.001	32.969	0.009	0.009	0.000	0.000	0.000	0.000
121	A	765	GLN	0	-0.002	-0.002	32.048	0.018	0.018	0.000	0.000	0.000	0.000
122	A	766	PHE	0	0.061	0.006	34.512	0.008	0.008	0.000	0.000	0.000	0.000
123	A	767	ASN	0	-0.054	-0.045	37.837	0.006	0.006	0.000	0.000	0.000	0.000
124	A	768	ILE	0	-0.026	0.002	31.784	0.006	0.006	0.000	0.000	0.000	0.000
125	A	769	LEU	0	-0.009	0.004	34.868	0.007	0.007	0.000	0.000	0.000	0.000
126	A	770	MET	0	-0.052	0.007	37.457	0.001	0.001	0.000	0.000	0.000	0.000
127	A	771	ARG	1	0.922	0.936	36.734	-0.077	-0.077	0.000	0.000	0.000	0.000
128	A	772	PHE	0	0.001	-0.006	33.941	0.007	0.007	0.000	0.000	0.000	0.000
129	A	773	THR	0	-0.042	-0.026	37.767	0.003	0.003	0.000	0.000	0.000	0.000
130	A	774	VAL	0	-0.038	-0.037	40.842	0.000	0.000	0.000	0.000	0.000	0.000
131	A	775	ASP	-1	-0.888	-0.906	36.887	0.130	0.130	0.000	0.000	0.000	0.000
132	A	776	GLN	0	0.022	-0.002	40.341	0.001	0.001	0.000	0.000	0.000	0.000
133	A	777	THR	0	-0.110	-0.056	37.706	0.003	0.003	0.000	0.000	0.000	0.000
134	A	778	GLN	0	0.033	0.011	35.512	0.022	0.022	0.000	0.000	0.000	0.000
135	A	779	THR	0	-0.012	-0.011	39.164	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	780	PRO	0	-0.005	0.015	38.438	0.004	0.004	0.000	0.000	0.000	0.000
137	A	781	SER	0	0.054	0.024	37.548	-0.009	-0.009	0.000	0.000	0.000	0.000
138	A	782	LEU	0	0.024	-0.014	40.196	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	783	LYS	1	0.877	0.928	37.047	-0.118	-0.118	0.000	0.000	0.000	0.000
140	A	784	VAL	0	0.038	0.027	34.748	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	785	LYS	1	0.839	0.950	36.994	-0.088	-0.088	0.000	0.000	0.000	0.000
142	A	786	VAL	0	-0.003	-0.005	38.783	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	787	ALA	0	0.005	0.012	34.292	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	788	ILE	0	-0.002	-0.005	36.220	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	789	LEU	0	-0.017	-0.010	37.334	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	790	LYS	1	0.998	0.993	37.542	-0.078	-0.078	0.000	0.000	0.000	0.000
147	A	791	TYR	0	-0.014	-0.005	31.031	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	792	ILE	0	-0.005	-0.007	36.435	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	793	GLU	-1	-0.823	-0.871	39.324	0.035	0.035	0.000	0.000	0.000	0.000
150	A	794	THR	0	-0.034	-0.039	35.841	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	795	LEU	0	-0.032	-0.013	35.235	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	796	ALA	0	0.024	-0.007	37.980	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	797	LYS	1	0.801	0.891	40.095	-0.032	-0.032	0.000	0.000	0.000	0.000
154	A	798	GLN	0	-0.068	-0.033	33.875	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	799	MET	0	-0.085	-0.019	39.282	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	800	ASP	-1	-0.841	-0.911	40.839	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	801	PRO	0	0.020	-0.003	43.340	0.005	0.005	0.000	0.000	0.000	0.000
158	A	802	ARG	1	0.769	0.876	46.090	-0.016	-0.016	0.000	0.000	0.000	0.000
159	A	803	ASP	-1	-0.777	-0.887	40.697	0.020	0.020	0.000	0.000	0.000	0.000
160	A	804	PHE	0	-0.056	-0.024	43.043	0.006	0.006	0.000	0.000	0.000	0.000
161	A	805	THR	0	-0.007	-0.022	45.503	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	806	ASN	0	0.011	0.007	47.871	0.007	0.007	0.000	0.000	0.000	0.000
163	A	807	SER	0	0.019	0.016	46.408	0.000	0.000	0.000	0.000	0.000	0.000
164	A	808	SER	0	0.015	-0.016	48.762	0.000	0.000	0.000	0.000	0.000	0.000
165	A	809	GLU	-1	-0.808	-0.897	42.311	0.075	0.075	0.000	0.000	0.000	0.000
166	A	810	THR	0	0.032	0.014	44.573	0.002	0.002	0.000	0.000	0.000	0.000
167	A	811	ARG	1	0.929	0.967	46.320	-0.042	-0.042	0.000	0.000	0.000	0.000
168	A	812	LEU	0	-0.031	-0.008	46.189	0.000	0.000	0.000	0.000	0.000	0.000
169	A	813	ALA	0	0.002	-0.003	44.038	0.002	0.002	0.000	0.000	0.000	0.000
170	A	814	VAL	0	0.042	0.010	45.877	0.001	0.001	0.000	0.000	0.000	0.000
171	A	815	SER	0	-0.022	-0.018	48.294	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	816	ARG	1	0.865	0.937	42.836	-0.089	-0.089	0.000	0.000	0.000	0.000
173	A	817	VAL	0	0.038	0.030	44.924	0.001	0.001	0.000	0.000	0.000	0.000
174	A	818	ILE	0	0.023	0.028	47.586	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	819	THR	0	-0.042	-0.011	50.068	0.000	0.000	0.000	0.000	0.000	0.000
176	A	820	TRP	0	0.022	-0.003	42.378	0.002	0.002	0.000	0.000	0.000	0.000
177	A	821	THR	0	0.014	-0.005	48.764	0.000	0.000	0.000	0.000	0.000	0.000
178	A	822	THR	0	-0.073	-0.044	50.660	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	823	GLU	-1	-0.832	-0.897	47.273	0.077	0.077	0.000	0.000	0.000	0.000
180	A	824	PRO	0	0.043	0.030	50.717	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	825	LYS	1	0.861	0.913	47.618	-0.079	-0.079	0.000	0.000	0.000	0.000
182	A	826	SER	0	0.013	0.009	45.040	0.002	0.002	0.000	0.000	0.000	0.000
183	A	827	SER	0	0.047	0.016	47.488	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	828	ASP	-1	-0.904	-0.953	42.996	0.070	0.070	0.000	0.000	0.000	0.000
185	A	829	VAL	0	-0.020	-0.019	43.487	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	830	ARG	1	0.866	0.938	45.341	-0.059	-0.059	0.000	0.000	0.000	0.000
187	A	831	LYS	1	0.915	0.938	46.589	-0.045	-0.045	0.000	0.000	0.000	0.000
188	A	832	ALA	0	0.021	0.024	42.561	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	833	ALA	0	0.014	0.006	44.570	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	834	GLN	0	0.043	0.026	46.628	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	835	SER	0	0.001	-0.005	44.031	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	836	VAL	0	0.006	0.020	42.777	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	837	LEU	0	-0.030	-0.024	45.455	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	838	ILE	0	-0.010	-0.004	48.978	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	839	SER	0	-0.010	-0.021	45.019	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	840	LEU	0	0.004	-0.008	43.875	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	841	PHE	0	-0.027	-0.009	47.487	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	842	GLU	-1	-0.922	-0.981	49.244	0.017	0.017	0.000	0.000	0.000	0.000
199	A	843	LEU	0	-0.057	0.009	44.166	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	844	ASN	0	-0.034	-0.040	48.048	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	845	THR	0	0.064	0.035	50.455	0.001	0.001	0.000	0.000	0.000	0.000
202	A	846	PRO	0	0.015	0.014	53.849	0.002	0.002	0.000	0.000	0.000	0.000
203	A	847	GLU	-1	-0.792	-0.873	50.007	0.026	0.026	0.000	0.000	0.000	0.000
204	A	848	PHE	0	0.017	0.003	49.073	0.003	0.003	0.000	0.000	0.000	0.000
205	A	849	THR	0	-0.022	-0.026	52.843	0.002	0.002	0.000	0.000	0.000	0.000
206	A	850	MET	0	-0.030	-0.014	54.404	0.001	0.001	0.000	0.000	0.000	0.000
207	A	851	LEU	0	-0.050	-0.008	49.862	0.002	0.002	0.000	0.000	0.000	0.000
208	A	852	LEU	0	0.003	-0.007	54.008	0.002	0.002	0.000	0.000	0.000	0.000
209	A	853	GLY	0	0.013	0.012	56.251	0.001	0.001	0.000	0.000	0.000	0.000
210	A	854	ALA	0	-0.061	-0.020	55.794	0.000	0.000	0.000	0.000	0.000	0.000
211	A	855	LEU	0	-0.023	-0.008	52.967	0.003	0.003	0.000	0.000	0.000	0.000
212	A	856	PRO	0	-0.013	-0.012	56.858	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	857	LYS	1	1.001	0.978	59.399	-0.031	-0.031	0.000	0.000	0.000	0.000
214	A	858	THR	0	0.011	0.020	58.605	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	859	PHE	0	0.016	-0.003	53.023	0.000	0.000	0.000	0.000	0.000	0.000
216	A	860	GLN	0	0.008	0.010	56.562	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	861	ASP	-1	-0.882	-0.928	58.595	0.031	0.031	0.000	0.000	0.000	0.000
218	A	862	GLY	0	-0.009	-0.006	57.433	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	863	ALA	0	0.013	-0.004	54.625	0.000	0.000	0.000	0.000	0.000	0.000
220	A	864	THR	0	0.000	-0.008	56.003	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	865	LYS	1	0.927	0.959	59.241	-0.035	-0.035	0.000	0.000	0.000	0.000
222	A	866	LEU	0	-0.071	-0.022	52.947	0.000	0.000	0.000	0.000	0.000	0.000
223	A	867	LEU	0	0.002	0.006	52.773	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	868	HIS	0	-0.068	-0.007	56.474	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	869	ASN	0	-0.027	-0.022	57.417	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:645:THR)