FMO DATABASE

FMODB ID: VKRG1

Calculation Name: 3QD2-B-Xray372

Preferred Name:

Target Type:

Ligand Name: phosphothreonine

ligand 3-letter code: TPO

PDB ID: 3QD2

Chain ID: B

ChEMBL ID:

UniProt ID: Q9Z2B5

Base Structure: X-ray

Registration Date: 2023-09-26

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	274
LigandCharge	TPO=-2
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4051585.117766
FMO2-HF: Nuclear repulsion	3936225.540986
FMO2-HF: Total energy	-115359.57678
FMO2-MP2: Total energy	-115687.156119

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:582:ALA)

Summations of interaction energy for fragment #1(B:582:ALA)

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.
-0.206	1.721	-0.007	-0.85	-1.071	0.004

Interaction energy analysis for fragmet #1(B:582:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.035 / q_NPA : 0.015

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	B	584	ARG	1	0.872	0.911	3.883	0.452	2.099	-0.007	-0.822	-0.818	0.004
4	B	585	TYR	0	-0.082	-0.070	5.875	0.535	0.535	0.000	0.000	0.000	0.000
5	B	586	LEU	0	0.045	0.029	5.445	0.258	0.258	0.000	0.000	0.000	0.000
6	B	587	THR	0	-0.033	-0.003	3.714	0.253	0.449	0.001	-0.024	-0.174	0.000
7	B	588	ASP	-1	-0.834	-0.900	5.552	-0.787	-0.787	0.000	0.000	0.000	0.000
8	B	589	PHE	0	-0.071	-0.029	9.006	0.187	0.187	0.000	0.000	0.000	0.000
9	B	590	GLU	-1	-0.863	-0.936	9.836	-0.249	-0.249	0.000	0.000	0.000	0.000
10	B	591	PRO	0	-0.014	-0.016	11.191	0.022	0.022	0.000	0.000	0.000	0.000
11	B	592	ILE	0	-0.022	0.001	14.393	0.045	0.045	0.000	0.000	0.000	0.000
12	B	593	GLN	0	-0.017	-0.025	18.118	0.039	0.039	0.000	0.000	0.000	0.000
13	B	594	CYS	0	-0.042	-0.002	19.279	-0.025	-0.025	0.000	0.000	0.000	0.000
14	B	595	MET	0	0.016	0.017	20.389	0.021	0.021	0.000	0.000	0.000	0.000
15	B	596	GLY	0	0.039	0.018	22.708	0.012	0.012	0.000	0.000	0.000	0.000
16	B	597	ARG	1	0.851	0.914	21.602	0.175	0.175	0.000	0.000	0.000	0.000
17	B	598	GLY	0	0.021	0.022	23.474	-0.017	-0.017	0.000	0.000	0.000	0.000
18	B	599	GLY	0	0.107	0.067	24.831	-0.014	-0.014	0.000	0.000	0.000	0.000
19	B	600	PHE	0	-0.022	-0.029	23.642	0.006	0.006	0.000	0.000	0.000	0.000
20	B	601	GLY	0	-0.032	-0.004	20.521	-0.004	-0.004	0.000	0.000	0.000	0.000
21	B	602	VAL	0	-0.043	-0.023	16.912	0.037	0.037	0.000	0.000	0.000	0.000
22	B	603	VAL	0	0.023	0.012	18.909	-0.039	-0.039	0.000	0.000	0.000	0.000
23	B	604	PHE	0	0.054	0.023	16.394	0.032	0.032	0.000	0.000	0.000	0.000
24	B	605	GLU	-1	-0.763	-0.846	18.501	-0.207	-0.207	0.000	0.000	0.000	0.000
25	B	606	ALA	0	-0.009	-0.011	14.039	0.000	0.000	0.000	0.000	0.000	0.000
26	B	607	LYS	1	0.823	0.931	15.655	0.196	0.196	0.000	0.000	0.000	0.000
27	B	608	ASN	0	0.025	0.006	13.314	-0.009	-0.009	0.000	0.000	0.000	0.000
28	B	609	LYS	1	0.811	0.897	8.616	0.556	0.556	0.000	0.000	0.000	0.000
29	B	610	VAL	0	-0.057	-0.025	13.108	0.046	0.046	0.000	0.000	0.000	0.000
30	B	611	ASP	-1	-0.803	-0.878	15.492	-0.290	-0.290	0.000	0.000	0.000	0.000
31	B	612	ASP	-1	-0.885	-0.921	17.217	-0.139	-0.139	0.000	0.000	0.000	0.000
32	B	613	CYS	0	-0.054	-0.025	18.680	0.022	0.022	0.000	0.000	0.000	0.000
33	B	614	ASN	0	-0.017	-0.038	18.325	-0.036	-0.036	0.000	0.000	0.000	0.000
34	B	615	TYR	0	-0.054	-0.069	17.163	0.003	0.003	0.000	0.000	0.000	0.000
35	B	616	ALA	0	0.014	0.011	18.763	0.000	0.000	0.000	0.000	0.000	0.000
36	B	617	ILE	0	-0.008	-0.007	13.637	-0.030	-0.030	0.000	0.000	0.000	0.000
37	B	618	LYS	1	0.811	0.898	17.080	0.297	0.297	0.000	0.000	0.000	0.000
38	B	619	ARG	1	0.835	0.902	12.484	0.505	0.505	0.000	0.000	0.000	0.000
39	B	620	ILE	0	-0.022	-0.016	16.568	0.070	0.070	0.000	0.000	0.000	0.000
40	B	621	ARG	1	0.922	0.954	16.229	0.191	0.191	0.000	0.000	0.000	0.000
41	B	622	LEU	0	0.020	0.014	16.024	0.046	0.046	0.000	0.000	0.000	0.000
42	B	623	PRO	0	0.020	0.018	17.890	0.019	0.019	0.000	0.000	0.000	0.000
43	B	624	ASN	0	0.036	0.007	18.889	-0.038	-0.038	0.000	0.000	0.000	0.000
44	B	625	ARG	1	0.965	0.960	21.403	0.165	0.165	0.000	0.000	0.000	0.000
45	B	626	GLU	-1	-0.801	-0.852	20.013	-0.276	-0.276	0.000	0.000	0.000	0.000
46	B	627	LEU	0	0.037	0.032	23.059	-0.012	-0.012	0.000	0.000	0.000	0.000
47	B	628	ALA	0	0.033	0.007	24.312	-0.003	-0.003	0.000	0.000	0.000	0.000
48	B	629	ARG	1	0.764	0.846	18.079	0.306	0.306	0.000	0.000	0.000	0.000
49	B	630	GLU	-1	-0.905	-0.955	22.003	-0.207	-0.207	0.000	0.000	0.000	0.000
50	B	631	LYS	1	0.899	0.914	24.450	0.139	0.139	0.000	0.000	0.000	0.000
51	B	632	VAL	0	0.009	0.009	20.845	-0.001	-0.001	0.000	0.000	0.000	0.000
52	B	633	MET	0	-0.049	-0.031	18.283	-0.022	-0.022	0.000	0.000	0.000	0.000
53	B	634	ARG	1	0.813	0.886	22.486	0.168	0.168	0.000	0.000	0.000	0.000
54	B	635	GLU	-1	-0.763	-0.850	23.243	-0.276	-0.276	0.000	0.000	0.000	0.000
55	B	636	VAL	0	0.028	-0.005	19.437	0.004	0.004	0.000	0.000	0.000	0.000
56	B	637	LYS	1	0.882	0.946	22.455	0.284	0.284	0.000	0.000	0.000	0.000
57	B	638	ALA	0	0.028	0.032	25.083	0.014	0.014	0.000	0.000	0.000	0.000
58	B	639	LEU	0	0.055	0.014	24.019	0.004	0.004	0.000	0.000	0.000	0.000
59	B	640	ALA	0	-0.062	-0.025	23.188	0.004	0.004	0.000	0.000	0.000	0.000
60	B	641	LYS	1	0.828	0.909	24.966	0.221	0.221	0.000	0.000	0.000	0.000
61	B	642	LEU	0	-0.031	-0.005	28.355	0.016	0.016	0.000	0.000	0.000	0.000
62	B	643	GLU	-1	-0.972	-0.977	29.207	-0.176	-0.176	0.000	0.000	0.000	0.000
63	B	644	HIS	0	0.094	0.048	31.354	0.004	0.004	0.000	0.000	0.000	0.000
64	B	645	PRO	0	0.002	-0.003	32.942	-0.009	-0.009	0.000	0.000	0.000	0.000
65	B	646	GLY	0	0.090	0.046	34.223	-0.001	-0.001	0.000	0.000	0.000	0.000
66	B	647	ILE	0	-0.027	-0.010	29.471	-0.003	-0.003	0.000	0.000	0.000	0.000
67	B	648	VAL	0	-0.027	0.002	25.229	-0.002	-0.002	0.000	0.000	0.000	0.000
68	B	649	ARG	1	0.969	1.000	24.114	0.212	0.212	0.000	0.000	0.000	0.000
69	B	650	TYR	0	0.059	0.011	19.505	-0.034	-0.034	0.000	0.000	0.000	0.000
70	B	651	PHE	0	-0.021	-0.014	19.203	0.023	0.023	0.000	0.000	0.000	0.000
71	B	652	ASN	0	0.005	-0.008	13.282	-0.041	-0.041	0.000	0.000	0.000	0.000
72	B	653	ALA	0	0.034	0.021	15.809	0.013	0.013	0.000	0.000	0.000	0.000
73	B	654	TRP	0	-0.078	-0.035	9.068	0.106	0.106	0.000	0.000	0.000	0.000
74	B	655	LEU	0	0.025	0.006	11.869	0.075	0.075	0.000	0.000	0.000	0.000
75	B	656	GLU	-1	-0.738	-0.819	7.058	-2.671	-2.671	0.000	0.000	0.000	0.000
76	B	657	THR	0	-0.043	-0.045	7.204	0.431	0.431	0.000	0.000	0.000	0.000
77	B	658	PRO	0	0.021	0.037	5.230	-0.012	-0.012	0.000	0.000	0.000	0.000
78	B	659	PRO	0	0.022	-0.004	4.508	0.126	0.210	-0.001	-0.004	-0.079	0.000
79	B	660	GLU	-1	-0.795	-0.906	7.594	0.025	0.025	0.000	0.000	0.000	0.000
80	B	661	LYS	1	0.857	0.922	7.730	0.634	0.634	0.000	0.000	0.000	0.000
81	B	662	TRP	0	0.004	0.004	9.693	0.019	0.019	0.000	0.000	0.000	0.000
82	B	663	GLN	0	-0.004	-0.016	12.219	0.051	0.051	0.000	0.000	0.000	0.000
83	B	664	GLU	-1	-0.767	-0.860	8.214	-0.270	-0.270	0.000	0.000	0.000	0.000
84	B	665	GLU	-1	-0.847	-0.897	12.069	-0.423	-0.423	0.000	0.000	0.000	0.000
85	B	666	MET	0	-0.094	-0.037	14.211	0.014	0.014	0.000	0.000	0.000	0.000
86	B	667	ASP	-1	-0.906	-0.929	14.389	0.053	0.053	0.000	0.000	0.000	0.000
87	B	668	GLU	-1	-0.955	-0.968	12.122	-0.462	-0.462	0.000	0.000	0.000	0.000
88	B	878	PRO	0	-0.010	-0.031	13.828	-0.023	-0.023	0.000	0.000	0.000	0.000
89	B	879	LYS	1	0.793	0.889	10.163	0.135	0.135	0.000	0.000	0.000	0.000
90	B	880	VAL	0	0.008	0.016	11.481	-0.097	-0.097	0.000	0.000	0.000	0.000
91	B	881	TYR	0	-0.045	-0.039	10.115	0.119	0.119	0.000	0.000	0.000	0.000
92	B	882	LEU	0	-0.001	-0.004	12.480	-0.115	-0.115	0.000	0.000	0.000	0.000
93	B	883	TYR	0	-0.034	-0.026	8.769	0.176	0.176	0.000	0.000	0.000	0.000
94	B	884	ILE	0	0.008	-0.012	14.600	-0.011	-0.011	0.000	0.000	0.000	0.000
95	B	885	GLN	0	-0.002	0.025	15.837	-0.038	-0.038	0.000	0.000	0.000	0.000
96	B	886	MET	0	-0.022	-0.013	17.744	0.031	0.031	0.000	0.000	0.000	0.000
97	B	887	GLN	0	0.088	0.039	21.021	-0.006	-0.006	0.000	0.000	0.000	0.000
98	B	888	LEU	0	0.007	0.025	21.860	0.003	0.003	0.000	0.000	0.000	0.000
99	B	889	CYS	0	-0.083	-0.046	23.672	0.015	0.015	0.000	0.000	0.000	0.000
100	B	890	ARG	1	0.771	0.877	27.048	0.110	0.110	0.000	0.000	0.000	0.000
101	B	891	LYS	1	0.817	0.889	23.453	0.172	0.172	0.000	0.000	0.000	0.000
102	B	892	GLU	-1	-0.861	-0.915	28.988	-0.109	-0.109	0.000	0.000	0.000	0.000
103	B	893	ASN	0	0.013	-0.004	30.771	0.006	0.006	0.000	0.000	0.000	0.000
104	B	894	LEU	0	0.087	0.036	32.718	0.008	0.008	0.000	0.000	0.000	0.000
105	B	895	LYS	1	0.875	0.929	35.354	0.095	0.095	0.000	0.000	0.000	0.000
106	B	896	ASP	-1	-0.870	-0.935	33.140	-0.099	-0.099	0.000	0.000	0.000	0.000
107	B	897	TRP	0	0.008	0.000	36.282	0.007	0.007	0.000	0.000	0.000	0.000
108	B	898	MET	0	0.000	0.010	38.255	0.006	0.006	0.000	0.000	0.000	0.000
109	B	899	ASN	0	-0.051	-0.017	36.817	0.007	0.007	0.000	0.000	0.000	0.000
110	B	900	ARG	1	0.821	0.896	33.985	0.092	0.092	0.000	0.000	0.000	0.000
111	B	901	ARG	1	0.860	0.945	40.061	0.076	0.076	0.000	0.000	0.000	0.000
112	B	902	CYS	0	-0.015	-0.014	44.563	-0.001	-0.001	0.000	0.000	0.000	0.000
113	B	903	SER	0	0.002	0.006	46.887	0.003	0.003	0.000	0.000	0.000	0.000
114	B	904	LEU	0	-0.045	-0.005	49.344	-0.002	-0.002	0.000	0.000	0.000	0.000
115	B	905	GLU	-1	-0.889	-0.963	51.193	-0.046	-0.046	0.000	0.000	0.000	0.000
116	B	906	ASP	-1	-0.846	-0.901	46.422	-0.054	-0.054	0.000	0.000	0.000	0.000
117	B	907	ARG	1	0.732	0.863	44.396	0.064	0.064	0.000	0.000	0.000	0.000
118	B	908	GLU	-1	-0.874	-0.946	47.824	-0.053	-0.053	0.000	0.000	0.000	0.000
119	B	909	HIS	0	-0.029	-0.005	48.202	-0.002	-0.002	0.000	0.000	0.000	0.000
120	B	910	GLY	0	0.076	0.029	49.381	-0.002	-0.002	0.000	0.000	0.000	0.000
121	B	911	VAL	0	0.000	-0.002	43.883	-0.003	-0.003	0.000	0.000	0.000	0.000
122	B	912	CYS	0	-0.061	-0.033	44.623	-0.005	-0.005	0.000	0.000	0.000	0.000
123	B	913	LEU	0	0.011	0.005	45.043	-0.004	-0.004	0.000	0.000	0.000	0.000
124	B	914	HIS	0	0.041	0.025	41.644	-0.002	-0.002	0.000	0.000	0.000	0.000
125	B	915	ILE	0	-0.040	-0.025	40.047	-0.005	-0.005	0.000	0.000	0.000	0.000
126	B	916	PHE	0	0.010	0.001	40.618	-0.006	-0.006	0.000	0.000	0.000	0.000
127	B	917	ILE	0	0.017	0.019	42.113	-0.004	-0.004	0.000	0.000	0.000	0.000
128	B	918	GLN	0	0.018	0.001	38.595	-0.007	-0.007	0.000	0.000	0.000	0.000
129	B	919	ILE	0	-0.037	-0.021	37.213	-0.008	-0.008	0.000	0.000	0.000	0.000
130	B	920	ALA	0	0.002	0.004	38.947	-0.004	-0.004	0.000	0.000	0.000	0.000
131	B	921	GLU	-1	-0.843	-0.932	40.396	-0.096	-0.096	0.000	0.000	0.000	0.000
132	B	922	ALA	0	-0.054	-0.024	35.413	-0.004	-0.004	0.000	0.000	0.000	0.000
133	B	923	VAL	0	-0.034	-0.024	36.847	-0.007	-0.007	0.000	0.000	0.000	0.000
134	B	924	GLU	-1	-0.871	-0.938	38.710	-0.092	-0.092	0.000	0.000	0.000	0.000
135	B	925	PHE	0	-0.011	-0.006	33.306	-0.003	-0.003	0.000	0.000	0.000	0.000
136	B	926	LEU	0	-0.063	-0.015	33.022	-0.005	-0.005	0.000	0.000	0.000	0.000
137	B	927	HIS	0	-0.010	-0.036	36.388	0.001	0.001	0.000	0.000	0.000	0.000
138	B	928	SER	0	-0.078	-0.041	38.683	0.001	0.001	0.000	0.000	0.000	0.000
139	B	929	LYS	1	0.866	0.936	34.058	0.136	0.136	0.000	0.000	0.000	0.000
140	B	930	GLY	0	0.010	0.016	36.023	-0.006	-0.006	0.000	0.000	0.000	0.000
141	B	931	LEU	0	-0.077	-0.046	31.897	-0.008	-0.008	0.000	0.000	0.000	0.000
142	B	932	MET	0	0.039	0.021	35.285	0.009	0.009	0.000	0.000	0.000	0.000
143	B	933	HIS	0	-0.022	-0.042	31.574	-0.015	-0.015	0.000	0.000	0.000	0.000
144	B	934	ARG	1	0.706	0.817	32.436	0.130	0.130	0.000	0.000	0.000	0.000
145	B	935	ASP	-1	-0.816	-0.863	32.130	-0.136	-0.136	0.000	0.000	0.000	0.000
146	B	936	LEU	0	0.023	0.027	34.080	-0.007	-0.007	0.000	0.000	0.000	0.000
147	B	937	LYS	1	0.817	0.890	32.191	0.145	0.145	0.000	0.000	0.000	0.000
148	B	938	PRO	0	0.039	0.015	35.241	-0.008	-0.008	0.000	0.000	0.000	0.000
149	B	939	SER	0	-0.015	-0.011	31.992	0.001	0.001	0.000	0.000	0.000	0.000
150	B	940	ASN	0	-0.051	-0.032	30.093	0.000	0.000	0.000	0.000	0.000	0.000
151	B	941	ILE	0	0.027	0.019	31.577	-0.007	-0.007	0.000	0.000	0.000	0.000
152	B	942	PHE	0	-0.034	-0.017	28.391	0.002	0.002	0.000	0.000	0.000	0.000
153	B	943	PHE	0	0.063	0.039	31.524	0.005	0.005	0.000	0.000	0.000	0.000
154	B	944	THR	0	-0.026	-0.043	29.930	-0.008	-0.008	0.000	0.000	0.000	0.000
155	B	945	MET	0	0.018	-0.004	28.361	0.006	0.006	0.000	0.000	0.000	0.000
156	B	946	ASP	-1	-0.852	-0.908	31.219	-0.121	-0.121	0.000	0.000	0.000	0.000
157	B	947	ASP	-1	-0.889	-0.928	33.988	-0.091	-0.091	0.000	0.000	0.000	0.000
158	B	948	VAL	0	0.006	0.020	33.998	0.003	0.003	0.000	0.000	0.000	0.000
159	B	949	VAL	0	-0.002	0.007	33.839	-0.009	-0.009	0.000	0.000	0.000	0.000
160	B	950	LYS	1	0.799	0.890	29.390	0.165	0.165	0.000	0.000	0.000	0.000
161	B	951	VAL	0	0.027	0.020	32.241	-0.002	-0.002	0.000	0.000	0.000	0.000
162	B	952	GLY	0	0.002	-0.029	28.446	-0.007	-0.007	0.000	0.000	0.000	0.000
163	B	953	ASP	-1	-0.913	-0.964	26.364	-0.231	-0.231	0.000	0.000	0.000	0.000
164	B	954	PHE	0	0.101	0.043	26.742	0.011	0.011	0.000	0.000	0.000	0.000
165	B	955	GLY	0	-0.036	-0.009	25.673	-0.002	-0.002	0.000	0.000	0.000	0.000
166	B	956	LEU	0	-0.034	-0.029	26.501	0.001	0.001	0.000	0.000	0.000	0.000
167	B	957	VAL	0	0.002	0.028	28.486	0.012	0.012	0.000	0.000	0.000	0.000
168	B	958	THR	0	-0.045	-0.035	30.287	-0.011	-0.011	0.000	0.000	0.000	0.000
169	B	959	ALA	0	0.003	0.006	32.648	0.002	0.002	0.000	0.000	0.000	0.000
170	B	960	MET	0	-0.025	0.010	35.110	0.001	0.001	0.000	0.000	0.000	0.000
171	B	961	ASP	-1	-0.901	-0.964	38.965	-0.099	-0.099	0.000	0.000	0.000	0.000
172	B	962	GLN	0	-0.063	-0.038	41.640	0.002	0.002	0.000	0.000	0.000	0.000
173	B	963	ASP	-1	-0.849	-0.915	43.049	-0.085	-0.085	0.000	0.000	0.000	0.000
174	B	978	THR	0	-0.023	-0.014	39.948	0.004	0.004	0.000	0.000	0.000	0.000
175	B	979	HIS	0	0.002	0.011	37.307	-0.007	-0.007	0.000	0.000	0.000	0.000
176	B	980	TPO	-2	-1.591	-1.720	32.344	-0.277	-0.277	0.000	0.000	0.000	0.000
177	B	981	GLY	0	0.037	0.035	36.069	-0.001	-0.001	0.000	0.000	0.000	0.000
178	B	982	GLN	0	-0.024	-0.018	35.210	-0.002	-0.002	0.000	0.000	0.000	0.000
179	B	983	VAL	0	0.016	0.005	32.846	-0.007	-0.007	0.000	0.000	0.000	0.000
180	B	984	GLY	0	0.014	0.010	33.766	0.002	0.002	0.000	0.000	0.000	0.000
181	B	985	THR	0	0.006	-0.030	33.830	-0.004	-0.004	0.000	0.000	0.000	0.000
182	B	986	LYS	1	0.916	0.941	36.232	0.077	0.077	0.000	0.000	0.000	0.000
183	B	987	LEU	0	-0.014	0.005	39.413	0.002	0.002	0.000	0.000	0.000	0.000
184	B	988	TYR	0	0.007	-0.029	38.435	0.003	0.003	0.000	0.000	0.000	0.000
185	B	989	MET	0	-0.046	0.014	37.899	0.000	0.000	0.000	0.000	0.000	0.000
186	B	990	SER	0	0.069	0.026	40.930	0.006	0.006	0.000	0.000	0.000	0.000
187	B	991	PRO	0	-0.004	-0.016	43.911	0.000	0.000	0.000	0.000	0.000	0.000
188	B	992	GLU	-1	-0.725	-0.842	44.540	-0.075	-0.075	0.000	0.000	0.000	0.000
189	B	993	GLN	0	0.055	0.047	38.089	0.004	0.004	0.000	0.000	0.000	0.000
190	B	994	ILE	0	-0.063	-0.028	42.297	0.000	0.000	0.000	0.000	0.000	0.000
191	B	995	HIS	0	-0.040	-0.012	43.885	0.002	0.002	0.000	0.000	0.000	0.000
192	B	996	GLY	0	-0.037	-0.006	42.791	0.002	0.002	0.000	0.000	0.000	0.000
193	B	997	ASN	0	-0.076	-0.043	43.842	0.003	0.003	0.000	0.000	0.000	0.000
194	B	998	ASN	0	0.010	-0.004	43.484	-0.004	-0.004	0.000	0.000	0.000	0.000
195	B	999	TYR	0	-0.046	-0.040	37.336	0.000	0.000	0.000	0.000	0.000	0.000
196	B	1000	SER	0	0.063	0.039	42.555	-0.002	-0.002	0.000	0.000	0.000	0.000
197	B	1001	HIS	0	0.031	-0.030	40.656	-0.004	-0.004	0.000	0.000	0.000	0.000
198	B	1002	LYS	1	0.846	0.927	41.681	0.072	0.072	0.000	0.000	0.000	0.000
199	B	1003	VAL	0	-0.021	-0.005	39.567	0.003	0.003	0.000	0.000	0.000	0.000
200	B	1004	ASP	-1	-0.745	-0.853	38.117	-0.119	-0.119	0.000	0.000	0.000	0.000
201	B	1005	ILE	0	0.016	0.022	40.627	0.000	0.000	0.000	0.000	0.000	0.000
202	B	1006	PHE	0	0.007	0.015	43.675	0.003	0.003	0.000	0.000	0.000	0.000
203	B	1007	SER	0	-0.044	-0.036	39.892	0.001	0.001	0.000	0.000	0.000	0.000
204	B	1008	LEU	0	0.021	0.003	40.621	0.001	0.001	0.000	0.000	0.000	0.000
205	B	1009	GLY	0	0.053	0.033	42.731	0.002	0.002	0.000	0.000	0.000	0.000
206	B	1010	LEU	0	-0.038	-0.023	43.385	0.003	0.003	0.000	0.000	0.000	0.000
207	B	1011	ILE	0	-0.032	-0.018	38.664	0.002	0.002	0.000	0.000	0.000	0.000
208	B	1012	LEU	0	0.031	0.025	42.836	0.001	0.001	0.000	0.000	0.000	0.000
209	B	1013	PHE	0	-0.010	-0.005	45.949	0.004	0.004	0.000	0.000	0.000	0.000
210	B	1014	GLU	-1	-0.786	-0.866	41.395	-0.082	-0.082	0.000	0.000	0.000	0.000
211	B	1015	LEU	0	-0.006	-0.001	41.762	0.002	0.002	0.000	0.000	0.000	0.000
212	B	1016	LEU	0	0.012	0.014	45.205	0.002	0.002	0.000	0.000	0.000	0.000
213	B	1017	TYR	0	-0.058	-0.032	48.252	0.005	0.005	0.000	0.000	0.000	0.000
214	B	1018	SER	0	-0.017	-0.031	47.325	-0.003	-0.003	0.000	0.000	0.000	0.000
215	B	1019	PHE	0	-0.013	-0.006	44.862	0.002	0.002	0.000	0.000	0.000	0.000
216	B	1020	SER	0	0.059	0.033	46.687	0.000	0.000	0.000	0.000	0.000	0.000
217	B	1021	THR	0	-0.012	-0.015	45.589	0.000	0.000	0.000	0.000	0.000	0.000
218	B	1022	GLN	0	0.075	0.029	40.257	-0.001	-0.001	0.000	0.000	0.000	0.000
219	B	1023	MET	0	-0.005	-0.006	43.926	-0.001	-0.001	0.000	0.000	0.000	0.000
220	B	1024	GLU	-1	-0.828	-0.922	46.940	-0.051	-0.051	0.000	0.000	0.000	0.000
221	B	1025	ARG	1	0.824	0.898	40.002	0.080	0.080	0.000	0.000	0.000	0.000
222	B	1026	VAL	0	-0.009	-0.004	43.248	-0.001	-0.001	0.000	0.000	0.000	0.000
223	B	1027	ARG	1	0.931	0.986	45.866	0.046	0.046	0.000	0.000	0.000	0.000
224	B	1028	ILE	0	-0.010	-0.002	49.600	0.001	0.001	0.000	0.000	0.000	0.000
225	B	1029	ILE	0	0.034	0.019	44.181	0.000	0.000	0.000	0.000	0.000	0.000
226	B	1030	THR	0	-0.066	-0.049	47.477	-0.002	-0.002	0.000	0.000	0.000	0.000
227	B	1031	ASP	-1	-0.803	-0.907	48.748	-0.047	-0.047	0.000	0.000	0.000	0.000
228	B	1032	VAL	0	-0.003	0.014	49.280	0.001	0.001	0.000	0.000	0.000	0.000
229	B	1033	ARG	1	0.852	0.922	44.566	0.072	0.072	0.000	0.000	0.000	0.000
230	B	1034	ASN	0	-0.104	-0.040	49.897	-0.001	-0.001	0.000	0.000	0.000	0.000
231	B	1035	LEU	0	0.009	0.004	52.928	0.003	0.003	0.000	0.000	0.000	0.000
232	B	1036	LYS	1	0.789	0.901	54.806	0.047	0.047	0.000	0.000	0.000	0.000
233	B	1037	PHE	0	0.051	0.013	51.927	-0.002	-0.002	0.000	0.000	0.000	0.000
234	B	1038	PRO	0	-0.029	-0.015	53.434	0.002	0.002	0.000	0.000	0.000	0.000
235	B	1039	LEU	0	0.045	0.019	56.646	-0.001	-0.001	0.000	0.000	0.000	0.000
236	B	1040	LEU	0	-0.001	0.001	54.845	0.000	0.000	0.000	0.000	0.000	0.000
237	B	1041	PHE	0	0.049	0.019	51.336	0.000	0.000	0.000	0.000	0.000	0.000
238	B	1042	THR	0	0.007	-0.008	55.734	0.000	0.000	0.000	0.000	0.000	0.000
239	B	1043	GLN	0	-0.062	-0.028	58.495	0.001	0.001	0.000	0.000	0.000	0.000
240	B	1044	LYS	1	0.887	0.943	54.505	0.049	0.049	0.000	0.000	0.000	0.000
241	B	1045	TYR	0	0.019	0.028	52.207	0.000	0.000	0.000	0.000	0.000	0.000
242	B	1046	PRO	0	0.048	0.024	56.152	-0.001	-0.001	0.000	0.000	0.000	0.000
243	B	1047	GLN	0	0.002	0.002	56.711	0.000	0.000	0.000	0.000	0.000	0.000
244	B	1048	GLU	-1	-0.738	-0.884	51.992	-0.055	-0.055	0.000	0.000	0.000	0.000
245	B	1049	HIS	0	-0.020	0.000	53.056	-0.001	-0.001	0.000	0.000	0.000	0.000
246	B	1050	MET	0	-0.060	-0.008	55.119	0.000	0.000	0.000	0.000	0.000	0.000
247	B	1051	MET	0	0.059	0.043	50.079	-0.002	-0.002	0.000	0.000	0.000	0.000
248	B	1052	VAL	0	0.005	-0.011	49.144	-0.002	-0.002	0.000	0.000	0.000	0.000
249	B	1053	GLN	0	-0.080	-0.059	51.040	0.000	0.000	0.000	0.000	0.000	0.000
250	B	1054	ASP	-1	-0.870	-0.923	53.436	-0.054	-0.054	0.000	0.000	0.000	0.000
251	B	1055	MET	0	-0.063	-0.025	46.076	-0.001	-0.001	0.000	0.000	0.000	0.000
252	B	1056	LEU	0	-0.062	-0.039	47.303	-0.003	-0.003	0.000	0.000	0.000	0.000
253	B	1057	SER	0	0.022	0.022	49.930	0.001	0.001	0.000	0.000	0.000	0.000
254	B	1058	PRO	0	-0.040	-0.041	50.867	-0.003	-0.003	0.000	0.000	0.000	0.000
255	B	1059	SER	0	-0.023	-0.027	51.676	-0.001	-0.001	0.000	0.000	0.000	0.000
256	B	1060	PRO	0	0.008	-0.005	47.495	0.000	0.000	0.000	0.000	0.000	0.000
257	B	1061	THR	0	-0.008	-0.014	49.440	-0.002	-0.002	0.000	0.000	0.000	0.000
258	B	1062	GLU	-1	-0.893	-0.911	52.156	-0.052	-0.052	0.000	0.000	0.000	0.000
259	B	1063	ARG	1	0.674	0.830	46.145	0.073	0.073	0.000	0.000	0.000	0.000
260	B	1064	PRO	0	0.036	0.026	50.110	-0.001	-0.001	0.000	0.000	0.000	0.000
261	B	1065	GLU	-1	-0.806	-0.911	45.931	-0.086	-0.086	0.000	0.000	0.000	0.000
262	B	1066	ALA	0	-0.041	-0.032	43.482	0.001	0.001	0.000	0.000	0.000	0.000
263	B	1067	THR	0	0.038	0.011	45.501	-0.001	-0.001	0.000	0.000	0.000	0.000
264	B	1068	ASP	-1	-0.834	-0.903	47.641	-0.066	-0.066	0.000	0.000	0.000	0.000
265	B	1069	ILE	0	-0.072	-0.046	46.454	0.002	0.002	0.000	0.000	0.000	0.000
266	B	1070	ILE	0	-0.040	-0.016	43.731	0.001	0.001	0.000	0.000	0.000	0.000
267	B	1071	GLU	-1	-0.956	-0.979	48.060	-0.062	-0.062	0.000	0.000	0.000	0.000
268	B	1072	ASN	0	-0.040	-0.010	51.281	0.005	0.005	0.000	0.000	0.000	0.000
269	B	1073	ALA	0	0.035	-0.001	52.808	-0.001	-0.001	0.000	0.000	0.000	0.000
270	B	1074	ILE	0	-0.057	-0.021	51.668	0.001	0.001	0.000	0.000	0.000	0.000
271	B	1075	PHE	0	-0.058	-0.034	47.687	-0.001	-0.001	0.000	0.000	0.000	0.000
272	B	1076	GLU	-1	-0.936	-0.955	51.366	-0.051	-0.051	0.000	0.000	0.000	0.000
273	B	1077	ASN	0	0.005	-0.001	51.053	-0.003	-0.003	0.000	0.000	0.000	0.000
274	B	1078	LEU	0	-0.053	-0.016	45.840	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(B:582:ALA)