FMO DATABASE

FMODB ID: N941Q

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	OptH
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	-2769618.516023
FMO2-HF: Nuclear repulsion	2679711.144232
FMO2-HF: Total energy	-89907.371791
FMO2-MP2: Total energy	-90169.958847

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.
-5.712	-1.375	0.015	-1.958	-2.395	0.001

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 : -0.030 / q_NPA : -0.024

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	-0.878	-0.937	3.199	-2.274	0.948	-0.001	-1.710	-1.512	0.001
4	A	648	VAL	0	0.038	0.011	4.955	-0.590	-0.548	-0.001	-0.003	-0.038	0.000
5	A	649	ALA	0	0.015	0.002	7.702	-0.046	-0.046	0.000	0.000	0.000	0.000
6	A	650	GLU	-1	-0.880	-0.942	3.685	0.965	1.171	0.001	-0.033	-0.174	0.000
7	A	651	VAL	0	-0.014	0.001	4.110	-0.152	-0.017	-0.001	-0.024	-0.111	0.000
8	A	652	LEU	0	-0.011	-0.019	6.009	0.103	0.103	0.000	0.000	0.000	0.000
9	A	653	ASN	0	-0.009	-0.012	8.230	-0.116	-0.116	0.000	0.000	0.000	0.000
10	A	654	ARG	1	0.943	0.985	3.444	-4.748	-4.183	0.020	-0.167	-0.418	0.000
11	A	655	CYS	0	-0.046	-0.014	8.957	-0.045	-0.045	0.000	0.000	0.000	0.000
12	A	656	ALA	0	-0.059	-0.029	11.511	-0.038	-0.038	0.000	0.000	0.000	0.000
13	A	657	SER	0	0.037	0.041	11.985	-0.048	-0.048	0.000	0.000	0.000	0.000
14	A	658	SER	0	0.021	0.000	13.883	-0.024	-0.024	0.000	0.000	0.000	0.000
15	A	659	ASN	0	0.030	0.004	14.046	-0.083	-0.083	0.000	0.000	0.000	0.000
16	A	660	TRP	0	0.056	0.013	14.386	0.044	0.044	0.000	0.000	0.000	0.000
17	A	661	SER	0	-0.010	-0.007	12.442	-0.028	-0.028	0.000	0.000	0.000	0.000
18	A	662	GLU	-1	-0.930	-0.967	9.533	1.132	1.132	0.000	0.000	0.000	0.000
19	A	663	ARG	1	0.798	0.902	9.580	-0.205	-0.205	0.000	0.000	0.000	0.000
20	A	664	LYS	1	0.922	0.958	10.839	-0.443	-0.443	0.000	0.000	0.000	0.000
21	A	665	GLU	-1	-0.916	-0.964	5.781	1.288	1.288	0.000	0.000	0.000	0.000
22	A	666	GLY	0	0.006	-0.005	6.213	0.013	0.013	0.000	0.000	0.000	0.000
23	A	667	LEU	0	-0.013	-0.021	7.505	-0.254	-0.254	0.000	0.000	0.000	0.000
24	A	668	LEU	0	-0.017	0.006	6.560	-0.157	-0.157	0.000	0.000	0.000	0.000
25	A	669	GLY	0	0.035	0.022	4.548	-0.341	-0.274	-0.001	-0.017	-0.049	0.000
26	A	670	LEU	0	-0.008	-0.011	5.246	-0.411	-0.400	-0.001	0.000	-0.010	0.000
27	A	671	GLN	0	-0.018	-0.031	8.507	-0.076	-0.076	0.000	0.000	0.000	0.000
28	A	672	ASN	0	-0.006	0.004	4.347	0.406	0.495	-0.001	-0.004	-0.083	0.000
29	A	673	LEU	0	-0.037	-0.017	6.038	0.009	0.009	0.000	0.000	0.000	0.000
30	A	674	LEU	0	0.000	0.004	8.282	0.119	0.119	0.000	0.000	0.000	0.000
31	A	675	LYS	1	0.916	0.963	10.143	0.415	0.415	0.000	0.000	0.000	0.000
32	A	676	ASN	0	-0.056	-0.024	6.797	0.206	0.206	0.000	0.000	0.000	0.000
33	A	677	GLN	0	0.001	0.001	10.645	0.032	0.032	0.000	0.000	0.000	0.000
34	A	678	ARG	1	0.892	0.962	7.809	0.379	0.379	0.000	0.000	0.000	0.000
35	A	679	THR	0	-0.014	-0.013	11.464	0.026	0.026	0.000	0.000	0.000	0.000
36	A	680	LEU	0	-0.028	-0.008	11.957	0.014	0.014	0.000	0.000	0.000	0.000
37	A	681	SER	0	0.032	0.003	14.890	0.008	0.008	0.000	0.000	0.000	0.000
38	A	682	ARG	1	1.034	0.999	17.169	0.013	0.013	0.000	0.000	0.000	0.000
39	A	683	ILE	0	0.016	-0.011	16.814	0.000	0.000	0.000	0.000	0.000	0.000
40	A	684	GLU	-1	-0.866	-0.912	12.315	0.048	0.048	0.000	0.000	0.000	0.000
41	A	685	LEU	0	0.057	0.037	15.324	0.006	0.006	0.000	0.000	0.000	0.000
42	A	686	LYS	1	0.945	0.981	17.309	-0.042	-0.042	0.000	0.000	0.000	0.000
43	A	687	ARG	1	0.959	0.984	11.945	-0.248	-0.248	0.000	0.000	0.000	0.000
44	A	688	LEU	0	-0.002	0.000	13.139	0.018	0.018	0.000	0.000	0.000	0.000
45	A	689	CYS	0	0.021	0.017	15.713	0.002	0.002	0.000	0.000	0.000	0.000
46	A	690	GLU	-1	-0.927	-0.950	19.015	0.095	0.095	0.000	0.000	0.000	0.000
47	A	691	ILE	0	-0.077	-0.041	13.059	0.014	0.014	0.000	0.000	0.000	0.000
48	A	692	PHE	0	0.033	-0.004	14.333	0.011	0.011	0.000	0.000	0.000	0.000
49	A	693	THR	0	-0.048	-0.032	18.525	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	694	ARG	1	0.947	0.970	17.124	-0.156	-0.156	0.000	0.000	0.000	0.000
51	A	695	MET	0	-0.024	0.021	13.891	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	696	PHE	0	0.047	0.016	19.491	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	697	ALA	0	-0.091	-0.052	22.816	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	698	ASP	-1	-0.748	-0.869	17.939	0.198	0.198	0.000	0.000	0.000	0.000
55	A	699	PRO	0	-0.005	0.003	20.810	-0.010	-0.010	0.000	0.000	0.000	0.000
56	A	700	HIS	0	0.003	0.005	18.745	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	701	GLY	0	0.065	0.023	20.261	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	702	LYS	1	0.886	0.942	15.069	-0.120	-0.120	0.000	0.000	0.000	0.000
59	A	703	VAL	0	0.017	0.007	14.826	-0.011	-0.011	0.000	0.000	0.000	0.000
60	A	704	PHE	0	0.046	0.026	16.673	-0.026	-0.026	0.000	0.000	0.000	0.000
61	A	705	SER	0	-0.001	-0.013	19.460	-0.025	-0.025	0.000	0.000	0.000	0.000
62	A	706	MET	0	0.014	0.019	11.271	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	707	PHE	0	0.020	0.025	15.488	-0.033	-0.033	0.000	0.000	0.000	0.000
64	A	708	LEU	0	-0.021	-0.017	16.661	-0.026	-0.026	0.000	0.000	0.000	0.000
65	A	709	GLU	-1	-0.941	-0.978	16.471	-0.037	-0.037	0.000	0.000	0.000	0.000
66	A	710	THR	0	-0.007	-0.020	12.637	-0.030	-0.030	0.000	0.000	0.000	0.000
67	A	711	LEU	0	-0.019	-0.004	15.458	-0.026	-0.026	0.000	0.000	0.000	0.000
68	A	712	VAL	0	0.000	0.018	18.628	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	713	ASP	-1	-0.887	-0.953	15.109	-0.237	-0.237	0.000	0.000	0.000	0.000
70	A	714	PHE	0	-0.019	-0.015	15.806	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	715	ILE	0	-0.012	-0.016	17.328	0.004	0.004	0.000	0.000	0.000	0.000
72	A	716	GLN	0	-0.025	-0.027	19.513	0.017	0.017	0.000	0.000	0.000	0.000
73	A	717	VAL	0	-0.041	-0.009	15.667	0.000	0.000	0.000	0.000	0.000	0.000
74	A	718	HIS	0	0.023	0.010	15.282	0.023	0.023	0.000	0.000	0.000	0.000
75	A	719	LYS	1	0.932	0.978	20.549	0.118	0.118	0.000	0.000	0.000	0.000
76	A	720	ASP	-1	-0.919	-0.952	24.029	-0.080	-0.080	0.000	0.000	0.000	0.000
77	A	721	ASP	-1	-0.967	-0.973	22.377	-0.068	-0.068	0.000	0.000	0.000	0.000
78	A	722	LEU	0	-0.065	-0.042	20.563	0.014	0.014	0.000	0.000	0.000	0.000
79	A	723	GLN	0	0.016	-0.005	24.574	0.012	0.012	0.000	0.000	0.000	0.000
80	A	724	ASP	-1	-0.911	-0.946	27.002	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	725	TRP	0	-0.056	-0.042	20.928	0.004	0.004	0.000	0.000	0.000	0.000
82	A	726	LEU	0	0.029	0.021	25.953	0.004	0.004	0.000	0.000	0.000	0.000
83	A	727	PHE	0	0.038	0.010	27.956	0.001	0.001	0.000	0.000	0.000	0.000
84	A	728	VAL	0	-0.004	0.016	24.882	0.003	0.003	0.000	0.000	0.000	0.000
85	A	729	LEU	0	0.010	0.012	22.858	0.004	0.004	0.000	0.000	0.000	0.000
86	A	730	LEU	0	0.050	0.020	25.789	0.002	0.002	0.000	0.000	0.000	0.000
87	A	731	THR	0	-0.032	-0.043	29.093	0.004	0.004	0.000	0.000	0.000	0.000
88	A	732	GLN	0	-0.039	-0.020	26.091	0.007	0.007	0.000	0.000	0.000	0.000
89	A	733	LEU	0	0.021	0.016	24.052	0.005	0.005	0.000	0.000	0.000	0.000
90	A	734	LEU	0	0.011	0.011	27.755	0.001	0.001	0.000	0.000	0.000	0.000
91	A	735	LYS	1	0.861	0.935	30.207	-0.032	-0.032	0.000	0.000	0.000	0.000
92	A	736	LYS	1	0.889	0.957	25.718	-0.053	-0.053	0.000	0.000	0.000	0.000
93	A	737	MET	0	-0.014	0.009	29.121	0.002	0.002	0.000	0.000	0.000	0.000
94	A	738	GLY	0	-0.040	-0.020	31.213	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	739	ALA	0	-0.084	-0.048	30.721	0.002	0.002	0.000	0.000	0.000	0.000
96	A	740	ASP	-1	-0.985	-0.987	32.873	0.026	0.026	0.000	0.000	0.000	0.000
97	A	741	LEU	0	0.026	0.030	26.855	0.004	0.004	0.000	0.000	0.000	0.000
98	A	742	LEU	0	0.072	0.025	27.926	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	743	GLY	0	0.061	0.028	28.996	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	744	SER	0	-0.015	-0.014	25.340	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	745	VAL	0	0.012	0.000	24.078	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	746	GLN	0	0.019	-0.006	25.699	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	747	ALA	0	0.015	0.013	26.612	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	748	LYS	1	0.901	0.959	20.290	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	749	VAL	0	0.005	0.015	24.089	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	750	GLN	0	-0.005	-0.014	26.162	0.001	0.001	0.000	0.000	0.000	0.000
107	A	751	LYS	1	0.968	1.001	23.332	0.080	0.080	0.000	0.000	0.000	0.000
108	A	752	ALA	0	0.045	0.018	23.100	-0.008	-0.008	0.000	0.000	0.000	0.000
109	A	753	LEU	0	-0.036	-0.017	24.626	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	754	ASP	-1	-0.822	-0.898	28.115	-0.038	-0.038	0.000	0.000	0.000	0.000
111	A	755	ILE	0	-0.004	0.003	22.762	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	756	THR	0	-0.023	-0.013	26.099	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	757	ARG	1	0.828	0.903	27.379	0.033	0.033	0.000	0.000	0.000	0.000
114	A	758	GLU	-1	-0.952	-0.952	27.298	-0.076	-0.076	0.000	0.000	0.000	0.000
115	A	759	SER	0	-0.056	-0.052	25.856	-0.010	-0.010	0.000	0.000	0.000	0.000
116	A	760	PHE	0	-0.019	-0.017	24.816	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	761	PRO	0	0.047	0.030	30.214	0.001	0.001	0.000	0.000	0.000	0.000
118	A	762	ASN	0	0.100	0.043	33.818	0.002	0.002	0.000	0.000	0.000	0.000
119	A	763	ASP	-1	-0.795	-0.883	36.365	-0.021	-0.021	0.000	0.000	0.000	0.000
120	A	764	LEU	0	-0.040	-0.032	32.754	0.004	0.004	0.000	0.000	0.000	0.000
121	A	765	GLN	0	0.004	0.004	32.098	0.008	0.008	0.000	0.000	0.000	0.000
122	A	766	PHE	0	0.065	0.013	34.486	0.004	0.004	0.000	0.000	0.000	0.000
123	A	767	ASN	0	0.012	-0.003	37.729	0.004	0.004	0.000	0.000	0.000	0.000
124	A	768	ILE	0	-0.054	-0.015	31.806	0.004	0.004	0.000	0.000	0.000	0.000
125	A	769	LEU	0	-0.016	0.002	34.735	0.004	0.004	0.000	0.000	0.000	0.000
126	A	770	MET	0	-0.030	0.014	37.434	0.003	0.003	0.000	0.000	0.000	0.000
127	A	771	ARG	1	0.951	0.970	36.168	0.000	0.000	0.000	0.000	0.000	0.000
128	A	772	PHE	0	0.022	0.000	33.944	0.003	0.003	0.000	0.000	0.000	0.000
129	A	773	THR	0	-0.059	-0.034	37.746	0.002	0.002	0.000	0.000	0.000	0.000
130	A	774	VAL	0	-0.062	-0.053	40.821	0.001	0.001	0.000	0.000	0.000	0.000
131	A	775	ASP	-1	-0.893	-0.921	37.073	0.024	0.024	0.000	0.000	0.000	0.000
132	A	776	GLN	0	-0.006	-0.009	40.322	0.001	0.001	0.000	0.000	0.000	0.000
133	A	777	THR	0	-0.095	-0.040	37.816	0.002	0.002	0.000	0.000	0.000	0.000
134	A	778	GLN	0	0.014	-0.001	35.475	0.006	0.006	0.000	0.000	0.000	0.000
135	A	779	THR	0	-0.007	-0.007	39.148	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	780	PRO	0	-0.006	0.017	38.507	0.002	0.002	0.000	0.000	0.000	0.000
137	A	781	SER	0	0.064	0.024	37.461	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	782	LEU	0	0.017	-0.020	40.181	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	783	LYS	1	0.988	0.996	37.041	-0.018	-0.018	0.000	0.000	0.000	0.000
140	A	784	VAL	0	0.050	0.034	34.769	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	785	LYS	1	0.906	0.975	36.977	-0.016	-0.016	0.000	0.000	0.000	0.000
142	A	786	VAL	0	-0.003	0.001	38.624	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	787	ALA	0	0.011	0.011	34.270	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	788	ILE	0	-0.001	-0.002	36.199	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	789	LEU	0	-0.021	-0.014	37.314	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	790	LYS	1	1.002	0.992	37.448	0.004	0.004	0.000	0.000	0.000	0.000
147	A	791	TYR	0	-0.025	-0.011	31.073	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	792	ILE	0	-0.007	-0.005	36.412	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	793	GLU	-1	-0.858	-0.935	39.300	-0.018	-0.018	0.000	0.000	0.000	0.000
150	A	794	THR	0	-0.040	-0.034	35.643	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	795	LEU	0	-0.042	-0.016	35.089	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	796	ALA	0	0.024	-0.006	37.872	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	797	LYS	1	0.818	0.908	39.997	0.020	0.020	0.000	0.000	0.000	0.000
154	A	798	GLN	0	-0.075	-0.038	33.651	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	799	MET	0	-0.086	-0.021	39.181	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	800	ASP	-1	-0.832	-0.895	40.714	-0.032	-0.032	0.000	0.000	0.000	0.000
157	A	801	PRO	0	0.022	-0.013	43.238	0.002	0.002	0.000	0.000	0.000	0.000
158	A	802	ARG	1	0.830	0.938	45.970	0.016	0.016	0.000	0.000	0.000	0.000
159	A	803	ASP	-1	-0.780	-0.888	40.707	-0.025	-0.025	0.000	0.000	0.000	0.000
160	A	804	PHE	0	-0.058	-0.023	43.016	0.002	0.002	0.000	0.000	0.000	0.000
161	A	805	THR	0	-0.011	-0.026	45.477	0.001	0.001	0.000	0.000	0.000	0.000
162	A	806	ASN	0	0.020	0.007	47.845	0.002	0.002	0.000	0.000	0.000	0.000
163	A	807	SER	0	0.015	0.013	46.534	0.001	0.001	0.000	0.000	0.000	0.000
164	A	808	SER	0	-0.003	-0.031	48.671	0.000	0.000	0.000	0.000	0.000	0.000
165	A	809	GLU	-1	-0.858	-0.936	42.539	0.005	0.005	0.000	0.000	0.000	0.000
166	A	810	THR	0	0.045	0.018	45.192	0.000	0.000	0.000	0.000	0.000	0.000
167	A	811	ARG	1	0.921	0.973	46.296	0.000	0.000	0.000	0.000	0.000	0.000
168	A	812	LEU	0	-0.037	-0.011	45.862	0.000	0.000	0.000	0.000	0.000	0.000
169	A	813	ALA	0	0.009	-0.002	44.021	0.001	0.001	0.000	0.000	0.000	0.000
170	A	814	VAL	0	0.043	0.012	45.854	0.000	0.000	0.000	0.000	0.000	0.000
171	A	815	SER	0	-0.021	-0.022	48.271	0.000	0.000	0.000	0.000	0.000	0.000
172	A	816	ARG	1	0.912	0.971	43.573	-0.012	-0.012	0.000	0.000	0.000	0.000
173	A	817	VAL	0	0.033	0.027	44.884	0.001	0.001	0.000	0.000	0.000	0.000
174	A	818	ILE	0	0.027	0.037	47.565	0.000	0.000	0.000	0.000	0.000	0.000
175	A	819	THR	0	-0.037	-0.011	50.021	0.000	0.000	0.000	0.000	0.000	0.000
176	A	820	TRP	0	-0.015	-0.010	42.407	0.001	0.001	0.000	0.000	0.000	0.000
177	A	821	THR	0	0.013	-0.013	48.745	0.000	0.000	0.000	0.000	0.000	0.000
178	A	822	THR	0	-0.066	-0.040	50.640	0.000	0.000	0.000	0.000	0.000	0.000
179	A	823	GLU	-1	-0.907	-0.948	47.309	0.012	0.012	0.000	0.000	0.000	0.000
180	A	824	PRO	0	0.024	0.033	50.700	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	825	LYS	1	0.918	0.955	47.846	-0.014	-0.014	0.000	0.000	0.000	0.000
182	A	826	SER	0	0.028	0.011	44.292	0.000	0.000	0.000	0.000	0.000	0.000
183	A	827	SER	0	0.047	0.011	47.472	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	828	ASP	-1	-0.907	-0.951	42.817	0.001	0.001	0.000	0.000	0.000	0.000
185	A	829	VAL	0	-0.048	-0.029	43.572	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	830	ARG	1	0.840	0.927	45.323	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	831	LYS	1	0.955	0.961	46.281	0.002	0.002	0.000	0.000	0.000	0.000
188	A	832	ALA	0	0.017	0.022	42.550	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	833	ALA	0	0.023	0.011	44.498	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	834	GLN	0	0.022	-0.005	46.607	0.000	0.000	0.000	0.000	0.000	0.000
191	A	835	SER	0	0.032	0.044	43.951	0.000	0.000	0.000	0.000	0.000	0.000
192	A	836	VAL	0	0.005	0.019	42.779	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	837	LEU	0	-0.021	-0.020	45.433	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	838	ILE	0	-0.007	0.001	48.954	0.000	0.000	0.000	0.000	0.000	0.000
195	A	839	SER	0	-0.020	-0.029	44.880	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	840	LEU	0	0.003	-0.008	43.857	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	841	PHE	0	-0.028	-0.007	47.463	0.000	0.000	0.000	0.000	0.000	0.000
198	A	842	GLU	-1	-0.929	-0.991	49.273	-0.016	-0.016	0.000	0.000	0.000	0.000
199	A	843	LEU	0	-0.055	0.014	44.258	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	844	ASN	0	-0.053	-0.062	47.943	0.000	0.000	0.000	0.000	0.000	0.000
201	A	845	THR	0	0.063	0.039	50.349	0.001	0.001	0.000	0.000	0.000	0.000
202	A	846	PRO	0	0.009	0.014	53.802	0.001	0.001	0.000	0.000	0.000	0.000
203	A	847	GLU	-1	-0.824	-0.903	50.067	-0.008	-0.008	0.000	0.000	0.000	0.000
204	A	848	PHE	0	0.015	0.006	49.556	0.002	0.002	0.000	0.000	0.000	0.000
205	A	849	THR	0	-0.022	-0.035	52.818	0.001	0.001	0.000	0.000	0.000	0.000
206	A	850	MET	0	-0.025	-0.010	54.465	0.001	0.001	0.000	0.000	0.000	0.000
207	A	851	LEU	0	-0.053	-0.011	49.712	0.001	0.001	0.000	0.000	0.000	0.000
208	A	852	LEU	0	-0.009	-0.017	53.983	0.001	0.001	0.000	0.000	0.000	0.000
209	A	853	GLY	0	0.027	0.025	56.228	0.001	0.001	0.000	0.000	0.000	0.000
210	A	854	ALA	0	-0.081	-0.029	55.747	0.001	0.001	0.000	0.000	0.000	0.000
211	A	855	LEU	0	-0.026	-0.010	52.950	0.001	0.001	0.000	0.000	0.000	0.000
212	A	856	PRO	0	-0.014	-0.012	56.790	0.000	0.000	0.000	0.000	0.000	0.000
213	A	857	LYS	1	0.985	0.969	59.377	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	858	THR	0	0.009	0.021	58.300	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	859	PHE	0	0.032	0.000	53.242	0.000	0.000	0.000	0.000	0.000	0.000
216	A	860	GLN	0	0.039	0.025	56.540	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	861	ASP	-1	-0.893	-0.931	58.572	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	862	GLY	0	-0.016	-0.008	57.412	0.000	0.000	0.000	0.000	0.000	0.000
219	A	863	ALA	0	0.013	-0.008	54.569	0.000	0.000	0.000	0.000	0.000	0.000
220	A	864	THR	0	-0.008	-0.012	55.981	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	865	LYS	1	0.928	0.952	59.219	0.000	0.000	0.000	0.000	0.000	0.000
222	A	866	LEU	0	-0.076	-0.024	52.943	0.000	0.000	0.000	0.000	0.000	0.000
223	A	867	LEU	0	-0.007	-0.002	52.833	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	868	HIS	0	-0.052	-0.006	56.441	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	869	ASN	0	-0.002	0.008	57.271	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)