FMO DATABASE

FMODB ID: YNYG2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4039726.340272
FMO2-HF: Nuclear repulsion	3924368.148938
FMO2-HF: Total energy	-115358.191334
FMO2-MP2: Total energy	-115685.829666

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.
-0.362	1.577	-0.014	-0.898	-1.026	0.005

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 : 0.026 / q_NPA : 0.012

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	0.969	0.973	3.839	0.430	2.182	-0.014	-0.875	-0.863	0.005
4	B	585	TYR	0	-0.037	-0.023	6.150	0.523	0.523	0.000	0.000	0.000	0.000
5	B	586	LEU	0	0.064	0.032	5.983	0.214	0.214	0.000	0.000	0.000	0.000
6	B	587	THR	0	-0.029	-0.006	3.955	0.148	0.335	0.000	-0.023	-0.163	0.000
7	B	588	ASP	-1	-0.904	-0.947	5.673	-0.912	-0.912	0.000	0.000	0.000	0.000
8	B	589	PHE	0	-0.060	-0.046	9.286	0.193	0.193	0.000	0.000	0.000	0.000
9	B	590	GLU	-1	-0.918	-0.939	10.460	-0.260	-0.260	0.000	0.000	0.000	0.000
10	B	591	PRO	0	-0.030	-0.023	11.801	0.027	0.027	0.000	0.000	0.000	0.000
11	B	592	ILE	0	-0.004	0.001	14.994	0.041	0.041	0.000	0.000	0.000	0.000
12	B	593	GLN	0	-0.023	-0.023	18.618	0.042	0.042	0.000	0.000	0.000	0.000
13	B	594	CYS	0	-0.046	-0.006	20.031	-0.030	-0.030	0.000	0.000	0.000	0.000
14	B	595	MET	0	0.044	0.027	20.953	0.017	0.017	0.000	0.000	0.000	0.000
15	B	596	GLY	0	0.020	0.026	22.893	0.013	0.013	0.000	0.000	0.000	0.000
16	B	597	ARG	1	0.947	0.982	22.213	0.160	0.160	0.000	0.000	0.000	0.000
17	B	598	GLY	0	0.010	0.003	24.935	-0.006	-0.006	0.000	0.000	0.000	0.000
18	B	599	GLY	0	0.046	0.030	24.548	-0.016	-0.016	0.000	0.000	0.000	0.000
19	B	600	PHE	0	-0.046	-0.033	23.570	0.009	0.009	0.000	0.000	0.000	0.000
20	B	601	GLY	0	-0.076	-0.036	20.539	0.008	0.008	0.000	0.000	0.000	0.000
21	B	602	VAL	0	-0.022	-0.022	17.725	0.033	0.033	0.000	0.000	0.000	0.000
22	B	603	VAL	0	0.041	0.023	19.050	-0.043	-0.043	0.000	0.000	0.000	0.000
23	B	604	PHE	0	0.013	0.007	16.782	0.031	0.031	0.000	0.000	0.000	0.000
24	B	605	GLU	-1	-0.750	-0.850	18.921	-0.213	-0.213	0.000	0.000	0.000	0.000
25	B	606	ALA	0	-0.021	-0.008	14.459	0.000	0.000	0.000	0.000	0.000	0.000
26	B	607	LYS	1	0.841	0.924	15.849	0.223	0.223	0.000	0.000	0.000	0.000
27	B	608	ASN	0	-0.003	0.005	13.595	-0.017	-0.017	0.000	0.000	0.000	0.000
28	B	609	LYS	1	0.874	0.934	8.372	0.608	0.608	0.000	0.000	0.000	0.000
29	B	610	VAL	0	-0.046	-0.010	13.664	0.047	0.047	0.000	0.000	0.000	0.000
30	B	611	ASP	-1	-0.839	-0.906	15.491	-0.311	-0.311	0.000	0.000	0.000	0.000
31	B	612	ASP	-1	-0.872	-0.913	17.454	-0.167	-0.167	0.000	0.000	0.000	0.000
32	B	613	CYS	0	-0.051	-0.022	19.046	0.030	0.030	0.000	0.000	0.000	0.000
33	B	614	ASN	0	0.011	-0.028	18.894	-0.043	-0.043	0.000	0.000	0.000	0.000
34	B	615	TYR	0	-0.063	-0.064	17.766	0.010	0.010	0.000	0.000	0.000	0.000
35	B	616	ALA	0	-0.003	-0.002	19.504	0.005	0.005	0.000	0.000	0.000	0.000
36	B	617	ILE	0	-0.028	-0.008	14.108	-0.027	-0.027	0.000	0.000	0.000	0.000
37	B	618	LYS	1	0.840	0.912	17.557	0.284	0.284	0.000	0.000	0.000	0.000
38	B	619	ARG	1	0.854	0.926	12.558	0.456	0.456	0.000	0.000	0.000	0.000
39	B	620	ILE	0	-0.030	-0.020	16.757	0.069	0.069	0.000	0.000	0.000	0.000
40	B	621	ARG	1	0.946	0.975	16.163	0.183	0.183	0.000	0.000	0.000	0.000
41	B	622	LEU	0	0.021	0.002	16.107	0.045	0.045	0.000	0.000	0.000	0.000
42	B	623	PRO	0	0.019	0.022	17.977	0.020	0.020	0.000	0.000	0.000	0.000
43	B	624	ASN	0	0.018	-0.002	19.197	-0.036	-0.036	0.000	0.000	0.000	0.000
44	B	625	ARG	1	0.963	0.951	21.459	0.144	0.144	0.000	0.000	0.000	0.000
45	B	626	GLU	-1	-0.849	-0.900	20.031	-0.263	-0.263	0.000	0.000	0.000	0.000
46	B	627	LEU	0	0.061	0.058	23.046	-0.001	-0.001	0.000	0.000	0.000	0.000
47	B	628	ALA	0	0.035	0.002	24.374	-0.003	-0.003	0.000	0.000	0.000	0.000
48	B	629	ARG	1	0.809	0.876	17.867	0.282	0.282	0.000	0.000	0.000	0.000
49	B	630	GLU	-1	-0.945	-0.960	22.136	-0.197	-0.197	0.000	0.000	0.000	0.000
50	B	631	LYS	1	0.905	0.915	24.244	0.134	0.134	0.000	0.000	0.000	0.000
51	B	632	VAL	0	-0.005	-0.003	20.892	-0.002	-0.002	0.000	0.000	0.000	0.000
52	B	633	MET	0	-0.057	-0.034	18.399	-0.024	-0.024	0.000	0.000	0.000	0.000
53	B	634	ARG	1	0.847	0.917	22.594	0.152	0.152	0.000	0.000	0.000	0.000
54	B	635	GLU	-1	-0.776	-0.864	23.759	-0.270	-0.270	0.000	0.000	0.000	0.000
55	B	636	VAL	0	0.033	0.001	19.736	0.000	0.000	0.000	0.000	0.000	0.000
56	B	637	LYS	1	0.855	0.933	22.381	0.277	0.277	0.000	0.000	0.000	0.000
57	B	638	ALA	0	0.043	0.025	25.256	0.011	0.011	0.000	0.000	0.000	0.000
58	B	639	LEU	0	0.041	0.009	24.368	0.005	0.005	0.000	0.000	0.000	0.000
59	B	640	ALA	0	-0.043	-0.007	23.503	0.002	0.002	0.000	0.000	0.000	0.000
60	B	641	LYS	1	0.826	0.910	25.434	0.222	0.222	0.000	0.000	0.000	0.000
61	B	642	LEU	0	-0.025	0.000	28.719	0.017	0.017	0.000	0.000	0.000	0.000
62	B	643	GLU	-1	-0.966	-0.974	29.494	-0.176	-0.176	0.000	0.000	0.000	0.000
63	B	644	HIS	0	0.096	0.040	31.747	0.005	0.005	0.000	0.000	0.000	0.000
64	B	645	PRO	0	0.009	0.007	33.181	-0.009	-0.009	0.000	0.000	0.000	0.000
65	B	646	GLY	0	0.092	0.049	34.745	0.000	0.000	0.000	0.000	0.000	0.000
66	B	647	ILE	0	-0.052	-0.031	30.083	-0.002	-0.002	0.000	0.000	0.000	0.000
67	B	648	VAL	0	-0.003	0.006	25.960	-0.004	-0.004	0.000	0.000	0.000	0.000
68	B	649	ARG	1	0.971	0.995	25.030	0.217	0.217	0.000	0.000	0.000	0.000
69	B	650	TYR	0	0.036	0.007	20.061	-0.032	-0.032	0.000	0.000	0.000	0.000
70	B	651	PHE	0	-0.028	-0.014	19.484	0.018	0.018	0.000	0.000	0.000	0.000
71	B	652	ASN	0	-0.039	-0.028	13.477	-0.012	-0.012	0.000	0.000	0.000	0.000
72	B	653	ALA	0	0.040	0.024	16.430	0.014	0.014	0.000	0.000	0.000	0.000
73	B	654	TRP	0	-0.080	-0.032	9.315	0.088	0.088	0.000	0.000	0.000	0.000
74	B	655	LEU	0	0.011	-0.004	11.696	0.083	0.083	0.000	0.000	0.000	0.000
75	B	656	GLU	-1	-0.743	-0.848	6.459	-2.628	-2.628	0.000	0.000	0.000	0.000
76	B	657	THR	0	-0.035	-0.025	7.315	0.402	0.402	0.000	0.000	0.000	0.000
77	B	658	PRO	0	0.011	0.023	5.410	-0.079	-0.079	0.000	0.000	0.000	0.000
78	B	659	PRO	0	-0.024	-0.019	4.969	0.154	0.154	0.000	0.000	0.000	0.000
79	B	660	GLU	-1	-0.843	-0.937	7.805	0.167	0.167	0.000	0.000	0.000	0.000
80	B	661	LYS	1	0.951	0.998	8.497	0.549	0.549	0.000	0.000	0.000	0.000
81	B	662	TRP	0	-0.004	0.002	10.290	0.008	0.008	0.000	0.000	0.000	0.000
82	B	663	GLN	0	0.005	-0.019	12.231	0.047	0.047	0.000	0.000	0.000	0.000
83	B	664	GLU	-1	-0.865	-0.925	9.168	-0.075	-0.075	0.000	0.000	0.000	0.000
84	B	665	GLU	-1	-0.860	-0.930	11.931	-0.377	-0.377	0.000	0.000	0.000	0.000
85	B	666	MET	0	-0.098	-0.049	14.587	0.011	0.011	0.000	0.000	0.000	0.000
86	B	667	ASP	-1	-0.919	-0.929	14.536	0.032	0.032	0.000	0.000	0.000	0.000
87	B	668	GLU	-1	-0.960	-0.994	12.854	-0.409	-0.409	0.000	0.000	0.000	0.000
88	B	878	PRO	0	-0.010	-0.032	13.885	-0.020	-0.020	0.000	0.000	0.000	0.000
89	B	879	LYS	1	0.868	0.937	10.177	0.085	0.085	0.000	0.000	0.000	0.000
90	B	880	VAL	0	0.015	0.023	11.472	-0.096	-0.096	0.000	0.000	0.000	0.000
91	B	881	TYR	0	-0.058	-0.042	10.709	0.116	0.116	0.000	0.000	0.000	0.000
92	B	882	LEU	0	0.004	-0.004	12.526	-0.125	-0.125	0.000	0.000	0.000	0.000
93	B	883	TYR	0	-0.015	0.003	9.200	0.160	0.160	0.000	0.000	0.000	0.000
94	B	884	ILE	0	0.016	-0.005	14.628	-0.015	-0.015	0.000	0.000	0.000	0.000
95	B	885	GLN	0	-0.006	0.009	15.837	-0.042	-0.042	0.000	0.000	0.000	0.000
96	B	886	MET	0	-0.010	-0.014	18.144	0.032	0.032	0.000	0.000	0.000	0.000
97	B	887	GLN	0	0.101	0.036	21.191	-0.012	-0.012	0.000	0.000	0.000	0.000
98	B	888	LEU	0	-0.035	-0.003	22.563	0.002	0.002	0.000	0.000	0.000	0.000
99	B	889	CYS	0	-0.066	-0.028	24.276	0.017	0.017	0.000	0.000	0.000	0.000
100	B	890	ARG	1	0.854	0.924	27.333	0.110	0.110	0.000	0.000	0.000	0.000
101	B	891	LYS	1	0.786	0.872	23.744	0.180	0.180	0.000	0.000	0.000	0.000
102	B	892	GLU	-1	-0.950	-0.968	29.259	-0.114	-0.114	0.000	0.000	0.000	0.000
103	B	893	ASN	0	0.032	0.014	31.191	0.006	0.006	0.000	0.000	0.000	0.000
104	B	894	LEU	0	0.089	0.042	33.424	0.008	0.008	0.000	0.000	0.000	0.000
105	B	895	LYS	1	0.913	0.957	35.563	0.096	0.096	0.000	0.000	0.000	0.000
106	B	896	ASP	-1	-0.900	-0.960	33.319	-0.106	-0.106	0.000	0.000	0.000	0.000
107	B	897	TRP	0	0.033	0.012	36.845	0.008	0.008	0.000	0.000	0.000	0.000
108	B	898	MET	0	-0.012	-0.007	38.971	0.006	0.006	0.000	0.000	0.000	0.000
109	B	899	ASN	0	-0.031	-0.014	37.958	0.006	0.006	0.000	0.000	0.000	0.000
110	B	900	ARG	1	0.918	0.956	35.037	0.091	0.091	0.000	0.000	0.000	0.000
111	B	901	ARG	1	0.845	0.954	40.728	0.078	0.078	0.000	0.000	0.000	0.000
112	B	902	CYS	0	0.004	-0.015	45.251	-0.001	-0.001	0.000	0.000	0.000	0.000
113	B	903	SER	0	-0.040	-0.016	47.481	0.002	0.002	0.000	0.000	0.000	0.000
114	B	904	LEU	0	0.001	-0.016	50.135	-0.002	-0.002	0.000	0.000	0.000	0.000
115	B	905	GLU	-1	-0.902	-0.956	51.542	-0.047	-0.047	0.000	0.000	0.000	0.000
116	B	906	ASP	-1	-0.879	-0.917	47.205	-0.055	-0.055	0.000	0.000	0.000	0.000
117	B	907	ARG	1	0.712	0.842	44.760	0.065	0.065	0.000	0.000	0.000	0.000
118	B	908	GLU	-1	-0.887	-0.946	48.521	-0.053	-0.053	0.000	0.000	0.000	0.000
119	B	909	HIS	0	-0.037	-0.026	49.075	-0.002	-0.002	0.000	0.000	0.000	0.000
120	B	910	GLY	0	0.071	0.032	50.230	-0.002	-0.002	0.000	0.000	0.000	0.000
121	B	911	VAL	0	0.014	0.000	44.305	-0.003	-0.003	0.000	0.000	0.000	0.000
122	B	912	CYS	0	-0.062	-0.036	45.251	-0.004	-0.004	0.000	0.000	0.000	0.000
123	B	913	LEU	0	0.023	0.016	45.707	-0.003	-0.003	0.000	0.000	0.000	0.000
124	B	914	HIS	0	0.044	0.034	42.347	-0.002	-0.002	0.000	0.000	0.000	0.000
125	B	915	ILE	0	-0.023	-0.018	40.669	-0.005	-0.005	0.000	0.000	0.000	0.000
126	B	916	PHE	0	-0.003	0.001	41.277	-0.005	-0.005	0.000	0.000	0.000	0.000
127	B	917	ILE	0	0.034	0.020	42.816	-0.004	-0.004	0.000	0.000	0.000	0.000
128	B	918	GLN	0	0.008	0.005	39.155	-0.007	-0.007	0.000	0.000	0.000	0.000
129	B	919	ILE	0	-0.041	-0.021	37.999	-0.007	-0.007	0.000	0.000	0.000	0.000
130	B	920	ALA	0	0.001	0.004	39.736	-0.004	-0.004	0.000	0.000	0.000	0.000
131	B	921	GLU	-1	-0.843	-0.939	41.156	-0.096	-0.096	0.000	0.000	0.000	0.000
132	B	922	ALA	0	-0.053	-0.026	36.197	-0.004	-0.004	0.000	0.000	0.000	0.000
133	B	923	VAL	0	-0.040	-0.027	37.636	-0.006	-0.006	0.000	0.000	0.000	0.000
134	B	924	GLU	-1	-0.860	-0.940	39.300	-0.091	-0.091	0.000	0.000	0.000	0.000
135	B	925	PHE	0	-0.008	-0.001	33.922	-0.002	-0.002	0.000	0.000	0.000	0.000
136	B	926	LEU	0	-0.069	-0.024	33.245	-0.004	-0.004	0.000	0.000	0.000	0.000
137	B	927	HIS	0	-0.008	-0.031	36.837	0.001	0.001	0.000	0.000	0.000	0.000
138	B	928	SER	0	-0.068	-0.027	39.419	0.001	0.001	0.000	0.000	0.000	0.000
139	B	929	LYS	1	0.857	0.931	34.644	0.135	0.135	0.000	0.000	0.000	0.000
140	B	930	GLY	0	-0.007	0.005	36.304	-0.006	-0.006	0.000	0.000	0.000	0.000
141	B	931	LEU	0	-0.072	-0.048	32.118	-0.008	-0.008	0.000	0.000	0.000	0.000
142	B	932	MET	0	0.015	0.012	35.248	0.008	0.008	0.000	0.000	0.000	0.000
143	B	933	HIS	0	-0.037	-0.045	31.775	-0.015	-0.015	0.000	0.000	0.000	0.000
144	B	934	ARG	1	0.743	0.844	32.498	0.125	0.125	0.000	0.000	0.000	0.000
145	B	935	ASP	-1	-0.773	-0.859	32.301	-0.135	-0.135	0.000	0.000	0.000	0.000
146	B	936	LEU	0	-0.014	0.023	34.534	-0.007	-0.007	0.000	0.000	0.000	0.000
147	B	937	LYS	1	0.825	0.885	32.442	0.141	0.141	0.000	0.000	0.000	0.000
148	B	938	PRO	0	0.070	0.032	35.803	-0.008	-0.008	0.000	0.000	0.000	0.000
149	B	939	SER	0	-0.042	-0.024	32.707	0.000	0.000	0.000	0.000	0.000	0.000
150	B	940	ASN	0	-0.062	-0.025	30.233	-0.002	-0.002	0.000	0.000	0.000	0.000
151	B	941	ILE	0	0.033	0.026	32.269	-0.007	-0.007	0.000	0.000	0.000	0.000
152	B	942	PHE	0	-0.030	-0.026	28.832	0.002	0.002	0.000	0.000	0.000	0.000
153	B	943	PHE	0	0.079	0.041	32.153	0.005	0.005	0.000	0.000	0.000	0.000
154	B	944	THR	0	-0.020	-0.018	30.369	-0.008	-0.008	0.000	0.000	0.000	0.000
155	B	945	MET	0	0.026	-0.006	29.089	0.007	0.007	0.000	0.000	0.000	0.000
156	B	946	ASP	-1	-0.893	-0.937	32.022	-0.126	-0.126	0.000	0.000	0.000	0.000
157	B	947	ASP	-1	-0.927	-0.954	34.587	-0.092	-0.092	0.000	0.000	0.000	0.000
158	B	948	VAL	0	0.002	0.012	34.506	0.004	0.004	0.000	0.000	0.000	0.000
159	B	949	VAL	0	-0.019	-0.003	34.262	-0.009	-0.009	0.000	0.000	0.000	0.000
160	B	950	LYS	1	0.823	0.918	29.802	0.168	0.168	0.000	0.000	0.000	0.000
161	B	951	VAL	0	0.012	0.018	32.701	-0.002	-0.002	0.000	0.000	0.000	0.000
162	B	952	GLY	0	-0.010	-0.032	29.084	-0.007	-0.007	0.000	0.000	0.000	0.000
163	B	953	ASP	-1	-0.875	-0.952	26.740	-0.225	-0.225	0.000	0.000	0.000	0.000
164	B	954	PHE	0	0.055	0.032	27.317	0.011	0.011	0.000	0.000	0.000	0.000
165	B	955	GLY	0	-0.005	0.001	25.988	-0.006	-0.006	0.000	0.000	0.000	0.000
166	B	956	LEU	0	-0.053	-0.037	26.908	0.001	0.001	0.000	0.000	0.000	0.000
167	B	957	VAL	0	0.012	0.031	28.557	0.011	0.011	0.000	0.000	0.000	0.000
168	B	958	THR	0	-0.052	-0.039	30.317	-0.012	-0.012	0.000	0.000	0.000	0.000
169	B	959	ALA	0	0.019	0.022	32.777	0.003	0.003	0.000	0.000	0.000	0.000
170	B	960	MET	0	0.010	0.012	35.337	0.002	0.002	0.000	0.000	0.000	0.000
171	B	961	ASP	-1	-0.923	-0.977	39.048	-0.096	-0.096	0.000	0.000	0.000	0.000
172	B	962	GLN	0	-0.093	-0.047	41.857	0.001	0.001	0.000	0.000	0.000	0.000
173	B	963	ASP	-1	-0.882	-0.926	43.193	-0.080	-0.080	0.000	0.000	0.000	0.000
174	B	978	THR	0	-0.004	-0.001	40.076	0.004	0.004	0.000	0.000	0.000	0.000
175	B	979	HIS	0	0.001	0.007	37.369	-0.007	-0.007	0.000	0.000	0.000	0.000
176	B	980	TPO	-2	-1.626	-1.754	32.687	-0.258	-0.258	0.000	0.000	0.000	0.000
177	B	981	GLY	0	0.026	0.026	36.572	0.000	0.000	0.000	0.000	0.000	0.000
178	B	982	GLN	0	0.007	-0.001	35.436	-0.002	-0.002	0.000	0.000	0.000	0.000
179	B	983	VAL	0	0.044	0.035	33.066	-0.006	-0.006	0.000	0.000	0.000	0.000
180	B	984	GLY	0	0.021	0.003	33.299	0.002	0.002	0.000	0.000	0.000	0.000
181	B	985	THR	0	-0.054	-0.063	33.917	-0.003	-0.003	0.000	0.000	0.000	0.000
182	B	986	LYS	1	0.910	0.942	36.311	0.073	0.073	0.000	0.000	0.000	0.000
183	B	987	LEU	0	-0.005	-0.001	39.632	0.001	0.001	0.000	0.000	0.000	0.000
184	B	988	TYR	0	-0.025	-0.055	38.905	0.002	0.002	0.000	0.000	0.000	0.000
185	B	989	MET	0	-0.037	0.016	37.859	0.000	0.000	0.000	0.000	0.000	0.000
186	B	990	SER	0	0.046	0.020	41.065	0.006	0.006	0.000	0.000	0.000	0.000
187	B	991	PRO	0	0.013	-0.015	43.867	-0.001	-0.001	0.000	0.000	0.000	0.000
188	B	992	GLU	-1	-0.744	-0.847	44.487	-0.072	-0.072	0.000	0.000	0.000	0.000
189	B	993	GLN	0	0.058	0.033	38.267	0.004	0.004	0.000	0.000	0.000	0.000
190	B	994	ILE	0	-0.097	-0.037	42.228	0.001	0.001	0.000	0.000	0.000	0.000
191	B	995	HIS	0	-0.028	-0.014	43.902	0.002	0.002	0.000	0.000	0.000	0.000
192	B	996	GLY	0	-0.027	0.013	43.165	0.002	0.002	0.000	0.000	0.000	0.000
193	B	997	ASN	0	-0.047	-0.036	43.874	0.004	0.004	0.000	0.000	0.000	0.000
194	B	998	ASN	0	0.001	0.005	43.432	-0.004	-0.004	0.000	0.000	0.000	0.000
195	B	999	TYR	0	-0.060	-0.047	37.531	0.000	0.000	0.000	0.000	0.000	0.000
196	B	1000	SER	0	0.090	0.053	42.405	-0.002	-0.002	0.000	0.000	0.000	0.000
197	B	1001	HIS	0	0.048	-0.015	40.728	-0.004	-0.004	0.000	0.000	0.000	0.000
198	B	1002	LYS	1	0.873	0.944	41.745	0.071	0.071	0.000	0.000	0.000	0.000
199	B	1003	VAL	0	-0.045	-0.018	39.976	0.002	0.002	0.000	0.000	0.000	0.000
200	B	1004	ASP	-1	-0.759	-0.878	38.414	-0.116	-0.116	0.000	0.000	0.000	0.000
201	B	1005	ILE	0	0.041	0.026	41.134	0.000	0.000	0.000	0.000	0.000	0.000
202	B	1006	PHE	0	0.003	0.015	44.113	0.002	0.002	0.000	0.000	0.000	0.000
203	B	1007	SER	0	-0.028	-0.022	40.534	0.001	0.001	0.000	0.000	0.000	0.000
204	B	1008	LEU	0	0.016	0.004	41.437	0.001	0.001	0.000	0.000	0.000	0.000
205	B	1009	GLY	0	0.055	0.028	43.314	0.002	0.002	0.000	0.000	0.000	0.000
206	B	1010	LEU	0	-0.054	-0.034	43.983	0.002	0.002	0.000	0.000	0.000	0.000
207	B	1011	ILE	0	-0.017	-0.007	39.421	0.002	0.002	0.000	0.000	0.000	0.000
208	B	1012	LEU	0	0.044	0.043	43.594	0.001	0.001	0.000	0.000	0.000	0.000
209	B	1013	PHE	0	-0.007	-0.003	46.664	0.003	0.003	0.000	0.000	0.000	0.000
210	B	1014	GLU	-1	-0.714	-0.834	42.263	-0.081	-0.081	0.000	0.000	0.000	0.000
211	B	1015	LEU	0	-0.045	-0.007	42.339	0.001	0.001	0.000	0.000	0.000	0.000
212	B	1016	LEU	0	0.014	0.021	45.838	0.002	0.002	0.000	0.000	0.000	0.000
213	B	1017	TYR	0	-0.045	-0.025	49.048	0.005	0.005	0.000	0.000	0.000	0.000
214	B	1018	SER	0	-0.005	0.004	47.710	-0.003	-0.003	0.000	0.000	0.000	0.000
215	B	1019	PHE	0	-0.022	-0.010	45.255	0.002	0.002	0.000	0.000	0.000	0.000
216	B	1020	SER	0	0.058	0.031	46.828	0.000	0.000	0.000	0.000	0.000	0.000
217	B	1021	THR	0	0.011	-0.005	45.772	0.000	0.000	0.000	0.000	0.000	0.000
218	B	1022	GLN	0	0.061	0.033	40.164	-0.001	-0.001	0.000	0.000	0.000	0.000
219	B	1023	MET	0	-0.005	-0.012	44.193	-0.001	-0.001	0.000	0.000	0.000	0.000
220	B	1024	GLU	-1	-0.826	-0.927	47.207	-0.050	-0.050	0.000	0.000	0.000	0.000
221	B	1025	ARG	1	0.804	0.893	40.414	0.079	0.079	0.000	0.000	0.000	0.000
222	B	1026	VAL	0	-0.018	-0.013	43.895	-0.001	-0.001	0.000	0.000	0.000	0.000
223	B	1027	ARG	1	0.926	0.987	46.408	0.046	0.046	0.000	0.000	0.000	0.000
224	B	1028	ILE	0	0.002	-0.001	50.021	0.001	0.001	0.000	0.000	0.000	0.000
225	B	1029	ILE	0	0.040	0.028	44.842	0.000	0.000	0.000	0.000	0.000	0.000
226	B	1030	THR	0	-0.061	-0.049	48.183	-0.001	-0.001	0.000	0.000	0.000	0.000
227	B	1031	ASP	-1	-0.835	-0.924	49.390	-0.045	-0.045	0.000	0.000	0.000	0.000
228	B	1032	VAL	0	0.019	0.024	49.892	0.001	0.001	0.000	0.000	0.000	0.000
229	B	1033	ARG	1	0.848	0.930	44.746	0.069	0.069	0.000	0.000	0.000	0.000
230	B	1034	ASN	0	-0.088	-0.032	50.229	0.000	0.000	0.000	0.000	0.000	0.000
231	B	1035	LEU	0	0.011	0.009	53.346	0.002	0.002	0.000	0.000	0.000	0.000
232	B	1036	LYS	1	0.788	0.897	55.099	0.045	0.045	0.000	0.000	0.000	0.000
233	B	1037	PHE	0	0.049	0.012	52.637	-0.002	-0.002	0.000	0.000	0.000	0.000
234	B	1038	PRO	0	-0.021	-0.006	53.930	0.002	0.002	0.000	0.000	0.000	0.000
235	B	1039	LEU	0	0.060	0.026	57.144	-0.001	-0.001	0.000	0.000	0.000	0.000
236	B	1040	LEU	0	-0.025	-0.016	55.518	0.000	0.000	0.000	0.000	0.000	0.000
237	B	1041	PHE	0	0.022	0.005	52.061	0.000	0.000	0.000	0.000	0.000	0.000
238	B	1042	THR	0	0.001	-0.008	56.474	0.000	0.000	0.000	0.000	0.000	0.000
239	B	1043	GLN	0	-0.041	-0.015	59.165	0.001	0.001	0.000	0.000	0.000	0.000
240	B	1044	LYS	1	0.903	0.955	55.495	0.049	0.049	0.000	0.000	0.000	0.000
241	B	1045	TYR	0	0.025	0.016	53.060	0.000	0.000	0.000	0.000	0.000	0.000
242	B	1046	PRO	0	0.069	0.041	56.928	-0.001	-0.001	0.000	0.000	0.000	0.000
243	B	1047	GLN	0	0.024	0.011	57.334	-0.001	-0.001	0.000	0.000	0.000	0.000
244	B	1048	GLU	-1	-0.745	-0.876	52.694	-0.055	-0.055	0.000	0.000	0.000	0.000
245	B	1049	HIS	0	-0.034	-0.008	53.585	-0.001	-0.001	0.000	0.000	0.000	0.000
246	B	1050	MET	0	-0.050	-0.017	55.792	0.000	0.000	0.000	0.000	0.000	0.000
247	B	1051	MET	0	0.036	0.030	50.879	-0.002	-0.002	0.000	0.000	0.000	0.000
248	B	1052	VAL	0	0.006	-0.014	49.697	-0.002	-0.002	0.000	0.000	0.000	0.000
249	B	1053	GLN	0	-0.085	-0.059	51.448	0.000	0.000	0.000	0.000	0.000	0.000
250	B	1054	ASP	-1	-0.865	-0.913	53.694	-0.054	-0.054	0.000	0.000	0.000	0.000
251	B	1055	MET	0	-0.080	-0.034	46.646	-0.001	-0.001	0.000	0.000	0.000	0.000
252	B	1056	LEU	0	-0.060	-0.038	47.811	-0.003	-0.003	0.000	0.000	0.000	0.000
253	B	1057	SER	0	0.008	0.025	50.515	0.001	0.001	0.000	0.000	0.000	0.000
254	B	1058	PRO	0	-0.022	-0.034	51.000	-0.003	-0.003	0.000	0.000	0.000	0.000
255	B	1059	SER	0	-0.058	-0.028	51.218	-0.002	-0.002	0.000	0.000	0.000	0.000
256	B	1060	PRO	0	0.050	0.008	47.727	0.000	0.000	0.000	0.000	0.000	0.000
257	B	1061	THR	0	-0.024	-0.026	49.713	-0.002	-0.002	0.000	0.000	0.000	0.000
258	B	1062	GLU	-1	-0.909	-0.931	51.990	-0.050	-0.050	0.000	0.000	0.000	0.000
259	B	1063	ARG	1	0.699	0.847	46.161	0.071	0.071	0.000	0.000	0.000	0.000
260	B	1064	PRO	0	0.037	0.021	50.291	-0.001	-0.001	0.000	0.000	0.000	0.000
261	B	1065	GLU	-1	-0.821	-0.917	46.078	-0.084	-0.084	0.000	0.000	0.000	0.000
262	B	1066	ALA	0	-0.014	-0.017	43.933	0.001	0.001	0.000	0.000	0.000	0.000
263	B	1067	THR	0	0.037	0.009	45.904	0.000	0.000	0.000	0.000	0.000	0.000
264	B	1068	ASP	-1	-0.861	-0.917	47.848	-0.065	-0.065	0.000	0.000	0.000	0.000
265	B	1069	ILE	0	-0.078	-0.048	46.995	0.002	0.002	0.000	0.000	0.000	0.000
266	B	1070	ILE	0	-0.042	-0.023	44.349	0.001	0.001	0.000	0.000	0.000	0.000
267	B	1071	GLU	-1	-0.944	-0.966	48.738	-0.062	-0.062	0.000	0.000	0.000	0.000
268	B	1072	ASN	0	-0.070	-0.024	52.102	0.004	0.004	0.000	0.000	0.000	0.000
269	B	1073	ALA	0	0.041	0.008	53.675	-0.001	-0.001	0.000	0.000	0.000	0.000
270	B	1074	ILE	0	-0.052	-0.028	52.236	0.000	0.000	0.000	0.000	0.000	0.000
271	B	1075	PHE	0	-0.056	-0.019	48.318	-0.001	-0.001	0.000	0.000	0.000	0.000
272	B	1076	GLU	-1	-0.911	-0.949	51.978	-0.051	-0.051	0.000	0.000	0.000	0.000
273	B	1077	ASN	0	-0.002	-0.015	51.525	-0.003	-0.003	0.000	0.000	0.000	0.000
274	B	1078	LEU	0	-0.051	-0.006	46.471	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)