FMO DATABASE

FMODB ID: 5N36Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4035073.31146
FMO2-HF: Nuclear repulsion	3919717.156579
FMO2-HF: Total energy	-115356.154881
FMO2-MP2: Total energy	-115683.81585

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.
-1.337	0.091	-0.009	-0.556	-0.863	0.002

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 : -0.002 / q_NPA : -0.016

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	1.026	1.007	3.839	0.167	1.326	-0.011	-0.494	-0.654	0.002
4	B	585	TYR	0	-0.006	-0.014	6.079	0.324	0.324	0.000	0.000	0.000	0.000
5	B	586	LEU	0	0.059	0.022	5.890	0.128	0.128	0.000	0.000	0.000	0.000
6	B	587	THR	0	-0.071	-0.022	3.904	-0.328	-0.059	0.002	-0.062	-0.209	0.000
7	B	588	ASP	-1	-0.916	-0.968	5.612	-1.047	-1.047	0.000	0.000	0.000	0.000
8	B	589	PHE	0	-0.088	-0.049	9.226	0.184	0.184	0.000	0.000	0.000	0.000
9	B	590	GLU	-1	-0.953	-0.975	10.387	-0.267	-0.267	0.000	0.000	0.000	0.000
10	B	591	PRO	0	-0.047	-0.031	11.748	0.022	0.022	0.000	0.000	0.000	0.000
11	B	592	ILE	0	0.023	0.018	14.913	0.021	0.021	0.000	0.000	0.000	0.000
12	B	593	GLN	0	-0.007	-0.008	18.540	0.037	0.037	0.000	0.000	0.000	0.000
13	B	594	CYS	0	-0.044	-0.004	20.010	-0.015	-0.015	0.000	0.000	0.000	0.000
14	B	595	MET	0	0.037	0.028	20.935	-0.005	-0.005	0.000	0.000	0.000	0.000
15	B	596	GLY	0	0.027	0.025	22.892	0.004	0.004	0.000	0.000	0.000	0.000
16	B	597	ARG	1	0.927	0.954	21.960	-0.026	-0.026	0.000	0.000	0.000	0.000
17	B	598	GLY	0	0.052	0.036	24.195	-0.007	-0.007	0.000	0.000	0.000	0.000
18	B	599	GLY	0	0.061	0.023	24.339	0.001	0.001	0.000	0.000	0.000	0.000
19	B	600	PHE	0	-0.078	-0.034	23.970	0.011	0.011	0.000	0.000	0.000	0.000
20	B	601	GLY	0	-0.065	-0.028	20.568	0.017	0.017	0.000	0.000	0.000	0.000
21	B	602	VAL	0	-0.053	-0.038	17.720	0.007	0.007	0.000	0.000	0.000	0.000
22	B	603	VAL	0	0.040	0.018	19.034	-0.018	-0.018	0.000	0.000	0.000	0.000
23	B	604	PHE	0	0.000	0.008	16.519	0.022	0.022	0.000	0.000	0.000	0.000
24	B	605	GLU	-1	-0.812	-0.917	18.833	-0.141	-0.141	0.000	0.000	0.000	0.000
25	B	606	ALA	0	-0.013	-0.001	14.383	0.005	0.005	0.000	0.000	0.000	0.000
26	B	607	LYS	1	0.965	1.003	15.797	0.218	0.218	0.000	0.000	0.000	0.000
27	B	608	ASN	0	0.004	0.004	13.561	-0.030	-0.030	0.000	0.000	0.000	0.000
28	B	609	LYS	1	0.924	0.957	8.517	0.690	0.690	0.000	0.000	0.000	0.000
29	B	610	VAL	0	-0.045	-0.001	13.103	0.026	0.026	0.000	0.000	0.000	0.000
30	B	611	ASP	-1	-0.844	-0.913	15.457	-0.290	-0.290	0.000	0.000	0.000	0.000
31	B	612	ASP	-1	-0.925	-0.953	17.406	-0.203	-0.203	0.000	0.000	0.000	0.000
32	B	613	CYS	0	-0.070	-0.034	18.995	0.039	0.039	0.000	0.000	0.000	0.000
33	B	614	ASN	0	0.002	-0.021	18.828	-0.034	-0.034	0.000	0.000	0.000	0.000
34	B	615	TYR	0	-0.045	-0.039	17.636	0.020	0.020	0.000	0.000	0.000	0.000
35	B	616	ALA	0	0.013	0.008	19.422	0.011	0.011	0.000	0.000	0.000	0.000
36	B	617	ILE	0	-0.026	-0.007	14.020	-0.017	-0.017	0.000	0.000	0.000	0.000
37	B	618	LYS	1	0.871	0.954	17.472	0.104	0.104	0.000	0.000	0.000	0.000
38	B	619	ARG	1	0.907	0.967	12.905	-0.112	-0.112	0.000	0.000	0.000	0.000
39	B	620	ILE	0	-0.023	-0.015	16.757	0.041	0.041	0.000	0.000	0.000	0.000
40	B	621	ARG	1	0.952	0.973	16.709	-0.090	-0.090	0.000	0.000	0.000	0.000
41	B	622	LEU	0	0.011	0.004	16.011	-0.014	-0.014	0.000	0.000	0.000	0.000
42	B	623	PRO	0	0.019	0.020	18.404	0.032	0.032	0.000	0.000	0.000	0.000
43	B	624	ASN	0	0.002	-0.020	19.948	0.018	0.018	0.000	0.000	0.000	0.000
44	B	625	ARG	1	0.953	0.945	21.953	-0.087	-0.087	0.000	0.000	0.000	0.000
45	B	626	GLU	-1	-0.945	-0.976	20.364	0.007	0.007	0.000	0.000	0.000	0.000
46	B	627	LEU	0	0.105	0.077	23.194	-0.009	-0.009	0.000	0.000	0.000	0.000
47	B	628	ALA	0	0.022	-0.005	24.684	-0.008	-0.008	0.000	0.000	0.000	0.000
48	B	629	ARG	1	0.901	0.965	18.038	-0.101	-0.101	0.000	0.000	0.000	0.000
49	B	630	GLU	-1	-0.905	-0.940	22.278	-0.036	-0.036	0.000	0.000	0.000	0.000
50	B	631	LYS	1	0.864	0.911	24.187	-0.013	-0.013	0.000	0.000	0.000	0.000
51	B	632	VAL	0	0.006	0.004	21.027	-0.004	-0.004	0.000	0.000	0.000	0.000
52	B	633	MET	0	-0.070	-0.038	18.313	-0.014	-0.014	0.000	0.000	0.000	0.000
53	B	634	ARG	1	0.904	0.958	22.431	0.007	0.007	0.000	0.000	0.000	0.000
54	B	635	GLU	-1	-0.791	-0.894	23.623	-0.088	-0.088	0.000	0.000	0.000	0.000
55	B	636	VAL	0	0.012	-0.009	19.446	-0.011	-0.011	0.000	0.000	0.000	0.000
56	B	637	LYS	1	0.855	0.931	22.196	0.091	0.091	0.000	0.000	0.000	0.000
57	B	638	ALA	0	0.026	0.014	25.032	-0.003	-0.003	0.000	0.000	0.000	0.000
58	B	639	LEU	0	0.043	0.007	24.202	-0.004	-0.004	0.000	0.000	0.000	0.000
59	B	640	ALA	0	-0.038	-0.006	23.319	-0.006	-0.006	0.000	0.000	0.000	0.000
60	B	641	LYS	1	0.858	0.931	25.312	0.111	0.111	0.000	0.000	0.000	0.000
61	B	642	LEU	0	-0.024	-0.002	28.648	0.010	0.010	0.000	0.000	0.000	0.000
62	B	643	GLU	-1	-0.965	-0.969	29.484	-0.129	-0.129	0.000	0.000	0.000	0.000
63	B	644	HIS	0	0.092	0.037	31.737	0.003	0.003	0.000	0.000	0.000	0.000
64	B	645	PRO	0	0.009	0.009	33.158	-0.006	-0.006	0.000	0.000	0.000	0.000
65	B	646	GLY	0	0.086	0.045	34.671	0.000	0.000	0.000	0.000	0.000	0.000
66	B	647	ILE	0	-0.045	-0.028	30.023	0.004	0.004	0.000	0.000	0.000	0.000
67	B	648	VAL	0	-0.026	-0.001	25.907	-0.008	-0.008	0.000	0.000	0.000	0.000
68	B	649	ARG	1	0.965	0.992	25.234	0.168	0.168	0.000	0.000	0.000	0.000
69	B	650	TYR	0	0.035	-0.001	19.240	-0.015	-0.015	0.000	0.000	0.000	0.000
70	B	651	PHE	0	-0.041	-0.014	19.502	0.004	0.004	0.000	0.000	0.000	0.000
71	B	652	ASN	0	0.036	0.011	13.938	0.007	0.007	0.000	0.000	0.000	0.000
72	B	653	ALA	0	-0.008	-0.001	16.216	0.030	0.030	0.000	0.000	0.000	0.000
73	B	654	TRP	0	-0.081	-0.020	9.519	-0.014	-0.014	0.000	0.000	0.000	0.000
74	B	655	LEU	0	0.006	-0.007	11.448	0.089	0.089	0.000	0.000	0.000	0.000
75	B	656	GLU	-1	-0.768	-0.864	6.756	-1.114	-1.114	0.000	0.000	0.000	0.000
76	B	657	THR	0	-0.035	-0.026	7.543	0.015	0.015	0.000	0.000	0.000	0.000
77	B	658	PRO	0	0.006	0.017	6.392	0.410	0.410	0.000	0.000	0.000	0.000
78	B	659	PRO	0	-0.029	-0.019	5.730	-0.537	-0.537	0.000	0.000	0.000	0.000
79	B	660	GLU	-1	-0.911	-0.971	7.881	1.091	1.091	0.000	0.000	0.000	0.000
80	B	661	LYS	1	0.945	0.983	8.316	-0.172	-0.172	0.000	0.000	0.000	0.000
81	B	662	TRP	0	-0.016	0.000	10.285	-0.129	-0.129	0.000	0.000	0.000	0.000
82	B	663	GLN	0	-0.013	-0.027	12.211	-0.033	-0.033	0.000	0.000	0.000	0.000
83	B	664	GLU	-1	-0.851	-0.911	9.173	0.371	0.371	0.000	0.000	0.000	0.000
84	B	665	GLU	-1	-0.971	-1.018	11.921	0.222	0.222	0.000	0.000	0.000	0.000
85	B	666	MET	0	-0.097	-0.047	14.575	-0.046	-0.046	0.000	0.000	0.000	0.000
86	B	667	ASP	-1	-0.911	-0.928	14.073	0.241	0.241	0.000	0.000	0.000	0.000
87	B	668	GLU	-1	-1.024	-1.013	13.057	-0.080	-0.080	0.000	0.000	0.000	0.000
88	B	878	PRO	0	0.006	-0.030	14.392	-0.012	-0.012	0.000	0.000	0.000	0.000
89	B	879	LYS	1	0.957	0.994	11.645	-0.814	-0.814	0.000	0.000	0.000	0.000
90	B	880	VAL	0	0.017	0.018	12.213	0.066	0.066	0.000	0.000	0.000	0.000
91	B	881	TYR	0	0.007	0.001	11.689	-0.022	-0.022	0.000	0.000	0.000	0.000
92	B	882	LEU	0	-0.001	-0.003	12.648	-0.065	-0.065	0.000	0.000	0.000	0.000
93	B	883	TYR	0	0.011	0.010	10.108	0.029	0.029	0.000	0.000	0.000	0.000
94	B	884	ILE	0	0.020	-0.002	14.628	-0.037	-0.037	0.000	0.000	0.000	0.000
95	B	885	GLN	0	-0.021	-0.007	16.076	-0.022	-0.022	0.000	0.000	0.000	0.000
96	B	886	MET	0	0.004	-0.006	18.068	0.014	0.014	0.000	0.000	0.000	0.000
97	B	887	GLN	0	0.083	0.024	21.113	-0.009	-0.009	0.000	0.000	0.000	0.000
98	B	888	LEU	0	-0.041	-0.009	22.230	0.011	0.011	0.000	0.000	0.000	0.000
99	B	889	CYS	0	-0.062	-0.017	24.196	0.007	0.007	0.000	0.000	0.000	0.000
100	B	890	ARG	1	0.953	0.968	27.250	0.063	0.063	0.000	0.000	0.000	0.000
101	B	891	LYS	1	0.811	0.894	23.630	0.092	0.092	0.000	0.000	0.000	0.000
102	B	892	GLU	-1	-0.947	-0.965	29.173	-0.046	-0.046	0.000	0.000	0.000	0.000
103	B	893	ASN	0	0.025	0.021	31.275	0.000	0.000	0.000	0.000	0.000	0.000
104	B	894	LEU	0	0.075	0.031	33.337	0.003	0.003	0.000	0.000	0.000	0.000
105	B	895	LYS	1	0.922	0.959	35.285	0.015	0.015	0.000	0.000	0.000	0.000
106	B	896	ASP	-1	-0.888	-0.947	33.243	-0.025	-0.025	0.000	0.000	0.000	0.000
107	B	897	TRP	0	0.003	-0.006	36.791	0.003	0.003	0.000	0.000	0.000	0.000
108	B	898	MET	0	-0.026	-0.017	38.883	0.001	0.001	0.000	0.000	0.000	0.000
109	B	899	ASN	0	-0.007	0.000	38.289	0.002	0.002	0.000	0.000	0.000	0.000
110	B	900	ARG	1	0.904	0.948	35.087	0.030	0.030	0.000	0.000	0.000	0.000
111	B	901	ARG	1	0.879	0.979	40.541	0.031	0.031	0.000	0.000	0.000	0.000
112	B	902	CYS	0	0.036	0.009	44.946	0.001	0.001	0.000	0.000	0.000	0.000
113	B	903	SER	0	-0.044	0.000	47.458	0.002	0.002	0.000	0.000	0.000	0.000
114	B	904	LEU	0	0.042	-0.007	50.047	-0.001	-0.001	0.000	0.000	0.000	0.000
115	B	905	GLU	-1	-0.939	-0.969	51.455	-0.015	-0.015	0.000	0.000	0.000	0.000
116	B	906	ASP	-1	-0.877	-0.924	47.087	-0.020	-0.020	0.000	0.000	0.000	0.000
117	B	907	ARG	1	0.664	0.805	44.793	0.018	0.018	0.000	0.000	0.000	0.000
118	B	908	GLU	-1	-0.896	-0.949	48.435	-0.025	-0.025	0.000	0.000	0.000	0.000
119	B	909	HIS	0	-0.040	-0.032	48.990	-0.001	-0.001	0.000	0.000	0.000	0.000
120	B	910	GLY	0	0.063	0.029	50.146	-0.001	-0.001	0.000	0.000	0.000	0.000
121	B	911	VAL	0	0.020	0.005	44.187	-0.002	-0.002	0.000	0.000	0.000	0.000
122	B	912	CYS	0	-0.056	-0.029	45.168	-0.002	-0.002	0.000	0.000	0.000	0.000
123	B	913	LEU	0	0.036	0.021	45.623	-0.001	-0.001	0.000	0.000	0.000	0.000
124	B	914	HIS	0	0.033	0.032	42.313	0.000	0.000	0.000	0.000	0.000	0.000
125	B	915	ILE	0	-0.026	-0.026	40.621	-0.003	-0.003	0.000	0.000	0.000	0.000
126	B	916	PHE	0	-0.005	-0.001	41.195	-0.002	-0.002	0.000	0.000	0.000	0.000
127	B	917	ILE	0	0.047	0.022	42.736	-0.001	-0.001	0.000	0.000	0.000	0.000
128	B	918	GLN	0	0.029	0.019	39.094	-0.005	-0.005	0.000	0.000	0.000	0.000
129	B	919	ILE	0	-0.043	-0.019	38.095	-0.003	-0.003	0.000	0.000	0.000	0.000
130	B	920	ALA	0	-0.002	0.001	39.688	-0.001	-0.001	0.000	0.000	0.000	0.000
131	B	921	GLU	-1	-0.859	-0.945	41.079	-0.053	-0.053	0.000	0.000	0.000	0.000
132	B	922	ALA	0	-0.052	-0.020	36.208	-0.002	-0.002	0.000	0.000	0.000	0.000
133	B	923	VAL	0	-0.039	-0.027	37.548	-0.002	-0.002	0.000	0.000	0.000	0.000
134	B	924	GLU	-1	-0.857	-0.937	39.226	-0.045	-0.045	0.000	0.000	0.000	0.000
135	B	925	PHE	0	-0.020	-0.008	34.099	-0.002	-0.002	0.000	0.000	0.000	0.000
136	B	926	LEU	0	-0.061	-0.035	33.053	-0.002	-0.002	0.000	0.000	0.000	0.000
137	B	927	HIS	0	-0.003	-0.018	36.612	0.000	0.000	0.000	0.000	0.000	0.000
138	B	928	SER	0	-0.063	-0.015	39.174	0.000	0.000	0.000	0.000	0.000	0.000
139	B	929	LYS	1	0.866	0.933	34.613	0.075	0.075	0.000	0.000	0.000	0.000
140	B	930	GLY	0	-0.011	-0.001	36.085	-0.002	-0.002	0.000	0.000	0.000	0.000
141	B	931	LEU	0	-0.064	-0.042	31.887	-0.001	-0.001	0.000	0.000	0.000	0.000
142	B	932	MET	0	0.027	0.021	35.023	0.003	0.003	0.000	0.000	0.000	0.000
143	B	933	HIS	0	-0.039	-0.038	32.067	-0.007	-0.007	0.000	0.000	0.000	0.000
144	B	934	ARG	1	0.764	0.855	32.242	0.020	0.020	0.000	0.000	0.000	0.000
145	B	935	ASP	-1	-0.838	-0.933	32.015	-0.015	-0.015	0.000	0.000	0.000	0.000
146	B	936	LEU	0	-0.018	0.015	34.534	-0.006	-0.006	0.000	0.000	0.000	0.000
147	B	937	LYS	1	0.885	0.936	32.621	0.019	0.019	0.000	0.000	0.000	0.000
148	B	938	PRO	0	0.079	0.036	35.803	-0.004	-0.004	0.000	0.000	0.000	0.000
149	B	939	SER	0	-0.049	-0.034	32.737	-0.002	-0.002	0.000	0.000	0.000	0.000
150	B	940	ASN	0	-0.051	-0.023	30.317	0.002	0.002	0.000	0.000	0.000	0.000
151	B	941	ILE	0	0.043	0.034	32.269	-0.006	-0.006	0.000	0.000	0.000	0.000
152	B	942	PHE	0	-0.032	-0.029	28.482	0.003	0.003	0.000	0.000	0.000	0.000
153	B	943	PHE	0	0.091	0.046	32.056	0.002	0.002	0.000	0.000	0.000	0.000
154	B	944	THR	0	0.018	0.013	30.349	-0.004	-0.004	0.000	0.000	0.000	0.000
155	B	945	MET	0	-0.006	-0.020	29.014	0.007	0.007	0.000	0.000	0.000	0.000
156	B	946	ASP	-1	-0.941	-0.962	31.945	-0.085	-0.085	0.000	0.000	0.000	0.000
157	B	947	ASP	-1	-1.011	-1.011	34.529	-0.051	-0.051	0.000	0.000	0.000	0.000
158	B	948	VAL	0	0.002	0.013	34.362	0.003	0.003	0.000	0.000	0.000	0.000
159	B	949	VAL	0	-0.007	0.002	34.183	-0.004	-0.004	0.000	0.000	0.000	0.000
160	B	950	LYS	1	0.840	0.929	30.013	0.102	0.102	0.000	0.000	0.000	0.000
161	B	951	VAL	0	0.031	0.029	32.619	0.002	0.002	0.000	0.000	0.000	0.000
162	B	952	GLY	0	-0.026	-0.050	29.107	-0.007	-0.007	0.000	0.000	0.000	0.000
163	B	953	ASP	-1	-0.894	-0.964	27.061	-0.053	-0.053	0.000	0.000	0.000	0.000
164	B	954	PHE	0	0.060	0.033	27.337	0.007	0.007	0.000	0.000	0.000	0.000
165	B	955	GLY	0	-0.008	0.000	26.004	-0.001	-0.001	0.000	0.000	0.000	0.000
166	B	956	LEU	0	-0.056	-0.032	26.945	0.009	0.009	0.000	0.000	0.000	0.000
167	B	957	VAL	0	0.002	0.041	28.413	0.003	0.003	0.000	0.000	0.000	0.000
168	B	958	THR	0	-0.069	-0.050	30.197	0.000	0.000	0.000	0.000	0.000	0.000
169	B	959	ALA	0	0.023	0.024	32.612	-0.002	-0.002	0.000	0.000	0.000	0.000
170	B	960	MET	0	-0.007	0.005	35.078	0.004	0.004	0.000	0.000	0.000	0.000
171	B	961	ASP	-1	-0.938	-0.978	38.795	-0.024	-0.024	0.000	0.000	0.000	0.000
172	B	962	GLN	0	-0.078	-0.037	41.603	0.000	0.000	0.000	0.000	0.000	0.000
173	B	963	ASP	-1	-0.913	-0.942	42.762	-0.021	-0.021	0.000	0.000	0.000	0.000
174	B	978	THR	0	-0.046	-0.039	40.642	0.002	0.002	0.000	0.000	0.000	0.000
175	B	979	HIS	0	0.038	0.041	37.337	0.001	0.001	0.000	0.000	0.000	0.000
176	B	980	TPO	-2	-1.695	-1.838	32.657	-0.010	-0.010	0.000	0.000	0.000	0.000
177	B	981	GLY	0	0.016	0.024	36.760	-0.002	-0.002	0.000	0.000	0.000	0.000
178	B	982	GLN	0	0.004	0.000	36.012	-0.003	-0.003	0.000	0.000	0.000	0.000
179	B	983	VAL	0	0.040	0.034	33.406	0.002	0.002	0.000	0.000	0.000	0.000
180	B	984	GLY	0	0.037	-0.003	33.710	-0.002	-0.002	0.000	0.000	0.000	0.000
181	B	985	THR	0	-0.026	-0.033	34.191	-0.001	-0.001	0.000	0.000	0.000	0.000
182	B	986	LYS	1	0.899	0.943	36.495	-0.013	-0.013	0.000	0.000	0.000	0.000
183	B	987	LEU	0	-0.011	-0.011	39.765	0.000	0.000	0.000	0.000	0.000	0.000
184	B	988	TYR	0	-0.041	-0.091	39.049	0.001	0.001	0.000	0.000	0.000	0.000
185	B	989	MET	0	-0.013	0.035	37.882	-0.001	-0.001	0.000	0.000	0.000	0.000
186	B	990	SER	0	0.044	0.035	41.293	0.002	0.002	0.000	0.000	0.000	0.000
187	B	991	PRO	0	-0.002	-0.016	44.095	0.002	0.002	0.000	0.000	0.000	0.000
188	B	992	GLU	-1	-0.738	-0.850	44.560	-0.008	-0.008	0.000	0.000	0.000	0.000
189	B	993	GLN	0	0.059	0.027	38.507	0.002	0.002	0.000	0.000	0.000	0.000
190	B	994	ILE	0	-0.113	-0.042	42.489	0.003	0.003	0.000	0.000	0.000	0.000
191	B	995	HIS	0	-0.031	-0.019	44.243	0.003	0.003	0.000	0.000	0.000	0.000
192	B	996	GLY	0	-0.025	0.015	43.466	0.002	0.002	0.000	0.000	0.000	0.000
193	B	997	ASN	0	-0.019	-0.019	44.120	0.001	0.001	0.000	0.000	0.000	0.000
194	B	998	ASN	0	-0.017	-0.007	43.589	0.001	0.001	0.000	0.000	0.000	0.000
195	B	999	TYR	0	-0.066	-0.048	37.657	-0.001	-0.001	0.000	0.000	0.000	0.000
196	B	1000	SER	0	0.102	0.052	42.302	-0.001	-0.001	0.000	0.000	0.000	0.000
197	B	1001	HIS	0	0.094	0.015	40.586	0.002	0.002	0.000	0.000	0.000	0.000
198	B	1002	LYS	1	0.877	0.949	41.594	0.021	0.021	0.000	0.000	0.000	0.000
199	B	1003	VAL	0	-0.054	-0.026	40.160	0.001	0.001	0.000	0.000	0.000	0.000
200	B	1004	ASP	-1	-0.753	-0.885	38.245	-0.033	-0.033	0.000	0.000	0.000	0.000
201	B	1005	ILE	0	0.026	0.015	41.064	-0.001	-0.001	0.000	0.000	0.000	0.000
202	B	1006	PHE	0	-0.002	0.013	44.249	0.001	0.001	0.000	0.000	0.000	0.000
203	B	1007	SER	0	-0.024	-0.016	40.583	0.001	0.001	0.000	0.000	0.000	0.000
204	B	1008	LEU	0	-0.010	-0.007	41.333	0.000	0.000	0.000	0.000	0.000	0.000
205	B	1009	GLY	0	0.075	0.038	43.314	-0.001	-0.001	0.000	0.000	0.000	0.000
206	B	1010	LEU	0	-0.050	-0.035	43.888	0.001	0.001	0.000	0.000	0.000	0.000
207	B	1011	ILE	0	-0.023	-0.009	39.382	0.001	0.001	0.000	0.000	0.000	0.000
208	B	1012	LEU	0	0.050	0.047	43.594	0.000	0.000	0.000	0.000	0.000	0.000
209	B	1013	PHE	0	-0.005	-0.001	46.664	0.001	0.001	0.000	0.000	0.000	0.000
210	B	1014	GLU	-1	-0.702	-0.796	42.180	-0.015	-0.015	0.000	0.000	0.000	0.000
211	B	1015	LEU	0	-0.038	0.001	42.270	0.000	0.000	0.000	0.000	0.000	0.000
212	B	1016	LEU	0	0.019	0.022	45.782	0.000	0.000	0.000	0.000	0.000	0.000
213	B	1017	TYR	0	-0.042	-0.027	49.050	0.002	0.002	0.000	0.000	0.000	0.000
214	B	1018	SER	0	-0.001	0.001	47.691	0.000	0.000	0.000	0.000	0.000	0.000
215	B	1019	PHE	0	-0.027	-0.013	45.206	0.002	0.002	0.000	0.000	0.000	0.000
216	B	1020	SER	0	0.051	0.017	46.811	-0.001	-0.001	0.000	0.000	0.000	0.000
217	B	1021	THR	0	-0.001	-0.007	45.756	0.002	0.002	0.000	0.000	0.000	0.000
218	B	1022	GLN	0	0.034	0.012	40.423	-0.003	-0.003	0.000	0.000	0.000	0.000
219	B	1023	MET	0	-0.009	-0.018	44.178	0.000	0.000	0.000	0.000	0.000	0.000
220	B	1024	GLU	-1	-0.800	-0.895	47.193	-0.005	-0.005	0.000	0.000	0.000	0.000
221	B	1025	ARG	1	0.805	0.897	40.392	0.009	0.009	0.000	0.000	0.000	0.000
222	B	1026	VAL	0	-0.031	-0.022	43.866	-0.001	-0.001	0.000	0.000	0.000	0.000
223	B	1027	ARG	1	0.935	0.998	46.394	0.000	0.000	0.000	0.000	0.000	0.000
224	B	1028	ILE	0	0.014	0.010	50.011	0.000	0.000	0.000	0.000	0.000	0.000
225	B	1029	ILE	0	0.021	0.023	44.821	0.000	0.000	0.000	0.000	0.000	0.000
226	B	1030	THR	0	-0.064	-0.064	48.201	0.000	0.000	0.000	0.000	0.000	0.000
227	B	1031	ASP	-1	-0.940	-0.972	49.376	0.000	0.000	0.000	0.000	0.000	0.000
228	B	1032	VAL	0	0.011	0.014	49.906	0.000	0.000	0.000	0.000	0.000	0.000
229	B	1033	ARG	1	0.848	0.926	44.986	0.003	0.003	0.000	0.000	0.000	0.000
230	B	1034	ASN	0	-0.087	-0.033	50.287	0.000	0.000	0.000	0.000	0.000	0.000
231	B	1035	LEU	0	0.009	0.005	53.378	0.000	0.000	0.000	0.000	0.000	0.000
232	B	1036	LYS	1	0.908	0.954	55.086	0.001	0.001	0.000	0.000	0.000	0.000
233	B	1037	PHE	0	0.059	0.020	52.662	0.000	0.000	0.000	0.000	0.000	0.000
234	B	1038	PRO	0	-0.016	-0.003	53.908	0.001	0.001	0.000	0.000	0.000	0.000
235	B	1039	LEU	0	0.051	0.021	57.128	-0.001	-0.001	0.000	0.000	0.000	0.000
236	B	1040	LEU	0	-0.018	-0.012	55.635	-0.001	-0.001	0.000	0.000	0.000	0.000
237	B	1041	PHE	0	0.010	-0.001	52.524	-0.001	-0.001	0.000	0.000	0.000	0.000
238	B	1042	THR	0	0.006	-0.004	56.474	-0.001	-0.001	0.000	0.000	0.000	0.000
239	B	1043	GLN	0	-0.023	-0.005	59.165	0.000	0.000	0.000	0.000	0.000	0.000
240	B	1044	LYS	1	0.883	0.950	55.629	0.017	0.017	0.000	0.000	0.000	0.000
241	B	1045	TYR	0	0.046	0.016	53.275	-0.001	-0.001	0.000	0.000	0.000	0.000
242	B	1046	PRO	0	0.065	0.041	56.928	0.000	0.000	0.000	0.000	0.000	0.000
243	B	1047	GLN	0	0.031	0.011	57.429	0.000	0.000	0.000	0.000	0.000	0.000
244	B	1048	GLU	-1	-0.737	-0.876	52.591	-0.021	-0.021	0.000	0.000	0.000	0.000
245	B	1049	HIS	0	-0.081	-0.029	53.585	0.000	0.000	0.000	0.000	0.000	0.000
246	B	1050	MET	0	-0.031	-0.018	55.792	0.001	0.001	0.000	0.000	0.000	0.000
247	B	1051	MET	0	0.027	0.026	51.425	0.000	0.000	0.000	0.000	0.000	0.000
248	B	1052	VAL	0	0.000	-0.013	49.839	0.000	0.000	0.000	0.000	0.000	0.000
249	B	1053	GLN	0	-0.044	-0.031	51.448	0.000	0.000	0.000	0.000	0.000	0.000
250	B	1054	ASP	-1	-0.869	-0.915	53.641	-0.015	-0.015	0.000	0.000	0.000	0.000
251	B	1055	MET	0	-0.083	-0.039	46.539	0.000	0.000	0.000	0.000	0.000	0.000
252	B	1056	LEU	0	-0.054	-0.041	47.994	0.000	0.000	0.000	0.000	0.000	0.000
253	B	1057	SER	0	0.015	0.035	50.550	0.002	0.002	0.000	0.000	0.000	0.000
254	B	1058	PRO	0	-0.022	-0.031	51.059	0.000	0.000	0.000	0.000	0.000	0.000
255	B	1059	SER	0	-0.006	0.012	51.313	0.001	0.001	0.000	0.000	0.000	0.000
256	B	1060	PRO	0	0.050	0.010	47.778	-0.001	-0.001	0.000	0.000	0.000	0.000
257	B	1061	THR	0	-0.051	-0.045	49.678	-0.001	-0.001	0.000	0.000	0.000	0.000
258	B	1062	GLU	-1	-0.923	-0.955	51.869	-0.012	-0.012	0.000	0.000	0.000	0.000
259	B	1063	ARG	1	0.695	0.849	46.352	0.013	0.013	0.000	0.000	0.000	0.000
260	B	1064	PRO	0	0.049	0.025	50.096	-0.001	-0.001	0.000	0.000	0.000	0.000
261	B	1065	GLU	-1	-0.854	-0.933	45.907	-0.029	-0.029	0.000	0.000	0.000	0.000
262	B	1066	ALA	0	-0.011	-0.018	43.769	0.000	0.000	0.000	0.000	0.000	0.000
263	B	1067	THR	0	0.031	-0.001	45.766	0.000	0.000	0.000	0.000	0.000	0.000
264	B	1068	ASP	-1	-0.860	-0.915	47.693	-0.027	-0.027	0.000	0.000	0.000	0.000
265	B	1069	ILE	0	-0.083	-0.053	46.991	0.001	0.001	0.000	0.000	0.000	0.000
266	B	1070	ILE	0	-0.031	-0.017	44.411	0.000	0.000	0.000	0.000	0.000	0.000
267	B	1071	GLU	-1	-0.947	-0.968	48.703	-0.032	-0.032	0.000	0.000	0.000	0.000
268	B	1072	ASN	0	-0.064	-0.016	52.080	0.002	0.002	0.000	0.000	0.000	0.000
269	B	1073	ALA	0	0.037	0.003	53.598	-0.001	-0.001	0.000	0.000	0.000	0.000
270	B	1074	ILE	0	-0.044	-0.022	51.997	0.000	0.000	0.000	0.000	0.000	0.000
271	B	1075	PHE	0	-0.078	-0.030	48.202	-0.001	-0.001	0.000	0.000	0.000	0.000
272	B	1076	GLU	-1	-0.904	-0.939	51.900	-0.028	-0.028	0.000	0.000	0.000	0.000
273	B	1077	ASN	0	-0.022	-0.028	51.468	-0.002	-0.002	0.000	0.000	0.000	0.000
274	B	1078	LEU	0	-0.045	-0.007	46.191	0.001	0.001	0.000	0.000	0.000	0.000

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