FMO DATABASE

FMODB ID: MNJ5Z

Calculation Name: 3UAT-A-Xray372

Preferred Name:

Target Type:

Ligand Name: phosphoserine

ligand 3-letter code: SEP

PDB ID: 3UAT

Chain ID: A

ChEMBL ID:

UniProt ID: Q62696

Base Structure: X-ray

Registration Date: 2023-09-23

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	276
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3826076.137274
FMO2-HF: Nuclear repulsion	3714206.735256
FMO2-HF: Total energy	-111869.402018
FMO2-MP2: Total energy	-112198.127426

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:582:SER)

Summations of interaction energy for fragment #1(A:582:SER)

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.
-23.188	-19.495	10.186	-5.897	-7.982	-0.041

Interaction energy analysis for fragmet #1(A:582:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.004 / q_NPA : -0.008

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	584	TYR	0	0.076	0.044	2.362	-5.216	-3.348	4.459	-2.444	-3.883	0.008
4	A	585	VAL	0	-0.033	-0.022	5.828	0.689	0.689	0.000	0.000	0.000	0.000
5	A	586	ARG	1	0.952	0.997	9.508	0.657	0.657	0.000	0.000	0.000	0.000
6	A	587	ALA	0	0.000	-0.002	12.708	0.051	0.051	0.000	0.000	0.000	0.000
7	A	588	LEU	0	0.013	0.003	15.207	0.080	0.080	0.000	0.000	0.000	0.000
8	A	589	PHE	0	-0.046	-0.004	17.242	0.066	0.066	0.000	0.000	0.000	0.000
9	A	590	ASP	-1	-0.849	-0.932	19.298	-0.477	-0.477	0.000	0.000	0.000	0.000
10	A	591	TYR	0	-0.040	-0.025	18.794	0.021	0.021	0.000	0.000	0.000	0.000
11	A	592	ASP	-1	-0.788	-0.887	20.848	-0.361	-0.361	0.000	0.000	0.000	0.000
12	A	593	LYS	1	0.930	0.975	20.513	0.454	0.454	0.000	0.000	0.000	0.000
13	A	594	THR	0	-0.049	-0.035	23.004	0.026	0.026	0.000	0.000	0.000	0.000
14	A	595	LYS	1	0.839	0.910	25.959	0.321	0.321	0.000	0.000	0.000	0.000
15	A	596	ASP	-1	-0.856	-0.909	22.601	-0.370	-0.370	0.000	0.000	0.000	0.000
16	A	597	SER	0	-0.002	0.000	25.259	0.003	0.003	0.000	0.000	0.000	0.000
17	A	598	GLY	0	0.016	-0.005	25.483	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	599	LEU	0	-0.025	-0.011	19.431	-0.009	-0.009	0.000	0.000	0.000	0.000
19	A	600	PRO	0	-0.017	0.018	18.694	0.023	0.023	0.000	0.000	0.000	0.000
20	A	601	SER	0	-0.011	-0.018	17.953	0.014	0.014	0.000	0.000	0.000	0.000
21	A	602	GLN	0	0.033	0.016	19.342	0.043	0.043	0.000	0.000	0.000	0.000
22	A	603	GLY	0	0.038	0.006	17.886	-0.052	-0.052	0.000	0.000	0.000	0.000
23	A	604	LEU	0	0.018	0.015	12.782	0.043	0.043	0.000	0.000	0.000	0.000
24	A	605	ASN	0	-0.095	-0.053	16.709	-0.046	-0.046	0.000	0.000	0.000	0.000
25	A	606	PHE	0	0.016	0.021	15.692	-0.026	-0.026	0.000	0.000	0.000	0.000
26	A	607	LYS	1	0.893	0.953	17.786	0.481	0.481	0.000	0.000	0.000	0.000
27	A	608	PHE	0	-0.008	-0.005	17.692	-0.075	-0.075	0.000	0.000	0.000	0.000
28	A	609	GLY	0	-0.031	-0.013	17.237	0.034	0.034	0.000	0.000	0.000	0.000
29	A	610	ASP	-1	-0.781	-0.875	14.249	-0.767	-0.767	0.000	0.000	0.000	0.000
30	A	611	ILE	0	-0.005	-0.002	8.564	-0.052	-0.052	0.000	0.000	0.000	0.000
31	A	612	LEU	0	-0.030	-0.015	9.190	0.008	0.008	0.000	0.000	0.000	0.000
32	A	613	HIS	0	0.007	0.001	2.133	-15.473	-13.862	5.728	-3.421	-3.918	-0.049
33	A	614	VAL	0	-0.043	-0.028	4.951	0.914	0.914	0.000	0.000	0.000	0.000
34	A	615	ILE	0	-0.013	0.003	4.220	-0.935	-0.721	-0.001	-0.032	-0.181	0.000
35	A	616	ASN	0	0.000	-0.022	5.992	0.622	0.622	0.000	0.000	0.000	0.000
36	A	617	ALA	0	-0.015	0.005	8.112	-0.053	-0.053	0.000	0.000	0.000	0.000
37	A	618	SER	0	-0.038	-0.018	9.762	0.192	0.192	0.000	0.000	0.000	0.000
38	A	619	ASP	-1	-0.758	-0.883	12.541	-0.307	-0.307	0.000	0.000	0.000	0.000
39	A	620	ASP	-1	-0.851	-0.938	14.841	-0.318	-0.318	0.000	0.000	0.000	0.000
40	A	621	GLU	-1	-0.879	-0.917	17.124	-0.320	-0.320	0.000	0.000	0.000	0.000
41	A	622	TRP	0	-0.053	-0.048	16.101	-0.064	-0.064	0.000	0.000	0.000	0.000
42	A	623	TRP	0	0.006	-0.018	10.599	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	624	GLN	0	0.020	0.021	10.304	0.032	0.032	0.000	0.000	0.000	0.000
44	A	625	ALA	0	-0.004	0.000	8.383	-0.359	-0.359	0.000	0.000	0.000	0.000
45	A	626	ARG	1	0.856	0.915	7.519	1.769	1.769	0.000	0.000	0.000	0.000
46	A	627	GLN	0	-0.019	-0.018	9.059	-0.378	-0.378	0.000	0.000	0.000	0.000
47	A	628	VAL	0	-0.015	-0.012	7.018	-0.105	-0.105	0.000	0.000	0.000	0.000
48	A	629	THR	0	-0.041	-0.011	10.192	0.151	0.151	0.000	0.000	0.000	0.000
49	A	630	PRO	0	0.020	0.001	12.783	-0.041	-0.041	0.000	0.000	0.000	0.000
50	A	631	ASP	-1	-0.931	-0.949	15.122	-0.343	-0.343	0.000	0.000	0.000	0.000
51	A	632	GLY	0	-0.028	-0.015	13.605	0.039	0.039	0.000	0.000	0.000	0.000
52	A	633	GLU	-1	-0.874	-0.944	6.593	-2.975	-2.975	0.000	0.000	0.000	0.000
53	A	634	SER	0	-0.068	-0.027	10.970	0.106	0.106	0.000	0.000	0.000	0.000
54	A	635	ASP	-1	-0.852	-0.917	11.698	-0.824	-0.824	0.000	0.000	0.000	0.000
55	A	636	GLU	-1	-0.883	-0.950	12.873	-0.510	-0.510	0.000	0.000	0.000	0.000
56	A	637	VAL	0	-0.098	-0.050	11.382	-0.216	-0.216	0.000	0.000	0.000	0.000
57	A	638	GLY	0	0.029	0.011	13.030	0.143	0.143	0.000	0.000	0.000	0.000
58	A	639	VAL	0	-0.051	-0.019	13.330	-0.111	-0.111	0.000	0.000	0.000	0.000
59	A	640	ILE	0	0.033	0.016	11.028	0.056	0.056	0.000	0.000	0.000	0.000
60	A	641	PRO	0	-0.034	-0.002	14.761	0.023	0.023	0.000	0.000	0.000	0.000
61	A	642	SER	0	0.068	0.041	14.161	-0.067	-0.067	0.000	0.000	0.000	0.000
62	A	643	LYS	1	0.987	0.988	14.221	0.538	0.538	0.000	0.000	0.000	0.000
63	A	644	ARG	1	0.824	0.912	14.133	0.451	0.451	0.000	0.000	0.000	0.000
64	A	645	ARG	1	0.785	0.878	18.312	0.465	0.465	0.000	0.000	0.000	0.000
65	A	646	VAL	0	-0.017	-0.006	17.357	0.046	0.046	0.000	0.000	0.000	0.000
66	A	647	GLU	-1	-0.741	-0.890	19.034	-0.358	-0.358	0.000	0.000	0.000	0.000
67	A	648	LYS	1	0.816	0.913	21.862	0.317	0.317	0.000	0.000	0.000	0.000
68	A	649	LYS	1	0.924	0.963	23.201	0.347	0.347	0.000	0.000	0.000	0.000
69	A	650	GLU	-1	-0.903	-0.962	22.224	-0.364	-0.364	0.000	0.000	0.000	0.000
70	A	651	ARG	1	0.874	0.920	21.765	0.298	0.298	0.000	0.000	0.000	0.000
71	A	652	ALA	0	-0.037	-0.003	27.890	0.018	0.018	0.000	0.000	0.000	0.000
72	A	653	ARG	1	0.888	0.963	26.475	0.274	0.274	0.000	0.000	0.000	0.000
73	A	654	LEU	0	-0.004	0.010	29.494	0.012	0.012	0.000	0.000	0.000	0.000
74	A	655	LYS	1	1.008	1.006	33.487	0.117	0.117	0.000	0.000	0.000	0.000
75	A	707	VAL	0	-0.085	-0.047	21.347	0.014	0.014	0.000	0.000	0.000	0.000
76	A	708	LEU	0	0.014	0.019	20.457	-0.018	-0.018	0.000	0.000	0.000	0.000
77	A	709	SER	0	0.004	-0.006	16.811	-0.026	-0.026	0.000	0.000	0.000	0.000
78	A	710	TYR	0	-0.001	-0.040	12.376	-0.056	-0.056	0.000	0.000	0.000	0.000
79	A	711	GLU	-1	-0.874	-0.939	13.738	-0.522	-0.522	0.000	0.000	0.000	0.000
80	A	712	PRO	0	-0.030	-0.010	8.993	-0.136	-0.136	0.000	0.000	0.000	0.000
81	A	713	VAL	0	-0.034	-0.015	8.592	0.293	0.293	0.000	0.000	0.000	0.000
82	A	714	ASN	0	0.017	-0.003	6.707	-0.624	-0.624	0.000	0.000	0.000	0.000
83	A	715	GLN	0	0.020	0.010	8.269	-0.104	-0.104	0.000	0.000	0.000	0.000
84	A	716	GLN	0	-0.039	-0.023	10.195	0.140	0.140	0.000	0.000	0.000	0.000
85	A	717	GLU	-1	-0.901	-0.948	13.277	0.086	0.086	0.000	0.000	0.000	0.000
86	A	718	VAL	0	-0.091	-0.044	16.146	0.001	0.001	0.000	0.000	0.000	0.000
87	A	719	ASN	0	0.014	-0.002	19.668	-0.010	-0.010	0.000	0.000	0.000	0.000
88	A	720	TYR	0	-0.030	-0.006	20.666	-0.013	-0.013	0.000	0.000	0.000	0.000
89	A	721	THR	0	0.027	0.010	23.622	-0.012	-0.012	0.000	0.000	0.000	0.000
90	A	722	ARG	1	0.807	0.898	17.973	0.304	0.304	0.000	0.000	0.000	0.000
91	A	723	PRO	0	0.008	0.019	24.397	0.000	0.000	0.000	0.000	0.000	0.000
92	A	724	VAL	0	0.031	0.027	25.627	-0.022	-0.022	0.000	0.000	0.000	0.000
93	A	725	ILE	0	-0.012	-0.005	26.965	0.015	0.015	0.000	0.000	0.000	0.000
94	A	726	ILE	0	0.049	0.040	27.714	-0.022	-0.022	0.000	0.000	0.000	0.000
95	A	727	LEU	0	-0.002	-0.013	28.533	0.014	0.014	0.000	0.000	0.000	0.000
96	A	728	GLY	0	0.048	0.032	31.141	-0.011	-0.011	0.000	0.000	0.000	0.000
97	A	729	PRO	0	-0.033	-0.038	33.470	0.011	0.011	0.000	0.000	0.000	0.000
98	A	730	MET	0	-0.016	-0.009	35.096	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	731	LYS	1	0.872	0.949	33.628	0.133	0.133	0.000	0.000	0.000	0.000
100	A	732	ASP	-1	-0.862	-0.930	34.934	-0.116	-0.116	0.000	0.000	0.000	0.000
101	A	733	ARG	1	0.911	0.955	37.948	0.115	0.115	0.000	0.000	0.000	0.000
102	A	734	VAL	0	0.044	0.024	31.749	0.002	0.002	0.000	0.000	0.000	0.000
103	A	735	ASN	0	-0.012	-0.020	33.394	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	736	ASP	-1	-0.920	-0.957	35.340	-0.096	-0.096	0.000	0.000	0.000	0.000
105	A	737	ASP	-1	-0.926	-0.957	36.142	-0.114	-0.114	0.000	0.000	0.000	0.000
106	A	738	LEU	0	-0.031	-0.004	30.667	0.002	0.002	0.000	0.000	0.000	0.000
107	A	739	ILE	0	-0.025	-0.014	34.484	0.005	0.005	0.000	0.000	0.000	0.000
108	A	740	SER	0	-0.071	-0.045	36.784	0.009	0.009	0.000	0.000	0.000	0.000
109	A	741	GLU	-1	-0.881	-0.925	36.021	-0.119	-0.119	0.000	0.000	0.000	0.000
110	A	742	PHE	0	-0.087	-0.035	33.411	0.002	0.002	0.000	0.000	0.000	0.000
111	A	743	PRO	0	0.044	0.016	34.901	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	744	ASP	-1	-0.934	-0.974	34.872	-0.062	-0.062	0.000	0.000	0.000	0.000
113	A	745	LYS	1	0.882	0.958	25.461	0.161	0.161	0.000	0.000	0.000	0.000
114	A	746	PHE	0	0.021	0.011	29.083	-0.010	-0.010	0.000	0.000	0.000	0.000
115	A	747	GLY	0	0.020	0.006	33.190	0.010	0.010	0.000	0.000	0.000	0.000
116	A	748	SER	0	0.010	0.016	34.499	-0.009	-0.009	0.000	0.000	0.000	0.000
117	A	749	CYS	0	-0.029	-0.008	34.683	0.005	0.005	0.000	0.000	0.000	0.000
118	A	750	VAL	0	0.021	0.029	36.743	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	751	PRO	0	0.018	0.045	39.111	0.002	0.002	0.000	0.000	0.000	0.000
120	A	752	HIS	0	0.037	0.001	39.134	0.004	0.004	0.000	0.000	0.000	0.000
121	A	753	THR	0	0.001	0.002	42.108	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	754	THR	0	0.033	0.019	45.359	0.002	0.002	0.000	0.000	0.000	0.000
123	A	755	ARG	1	0.725	0.883	48.096	0.045	0.045	0.000	0.000	0.000	0.000
124	A	756	PRO	0	0.004	-0.005	50.538	0.001	0.001	0.000	0.000	0.000	0.000
125	A	757	LYS	1	0.840	0.929	51.341	0.025	0.025	0.000	0.000	0.000	0.000
126	A	758	ARG	1	0.908	0.967	51.646	0.044	0.044	0.000	0.000	0.000	0.000
127	A	759	ASP	-1	-0.870	-0.936	54.965	-0.024	-0.024	0.000	0.000	0.000	0.000
128	A	760	TYR	0	-0.006	-0.011	53.811	0.000	0.000	0.000	0.000	0.000	0.000
129	A	761	GLU	-1	-0.780	-0.887	50.677	-0.041	-0.041	0.000	0.000	0.000	0.000
130	A	762	VAL	0	-0.023	-0.011	48.908	0.003	0.003	0.000	0.000	0.000	0.000
131	A	763	ASP	-1	-0.851	-0.942	46.879	-0.029	-0.029	0.000	0.000	0.000	0.000
132	A	764	GLY	0	0.012	0.017	43.910	0.002	0.002	0.000	0.000	0.000	0.000
133	A	765	ARG	1	0.819	0.921	43.541	0.035	0.035	0.000	0.000	0.000	0.000
134	A	766	ASP	-1	-0.844	-0.931	44.328	-0.045	-0.045	0.000	0.000	0.000	0.000
135	A	767	TYR	0	0.033	-0.011	43.748	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	768	HIS	0	-0.016	0.011	39.686	0.007	0.007	0.000	0.000	0.000	0.000
137	A	769	PHE	0	-0.028	-0.036	44.148	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	770	VAL	0	-0.020	-0.012	43.813	0.003	0.003	0.000	0.000	0.000	0.000
139	A	771	THR	0	0.007	-0.011	46.945	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	772	SER	0	0.024	0.017	48.298	0.000	0.000	0.000	0.000	0.000	0.000
141	A	773	ARG	1	0.946	0.963	47.350	0.037	0.037	0.000	0.000	0.000	0.000
142	A	774	GLU	-1	-0.848	-0.908	46.575	-0.018	-0.018	0.000	0.000	0.000	0.000
143	A	775	GLN	0	-0.043	-0.024	42.134	0.002	0.002	0.000	0.000	0.000	0.000
144	A	776	MET	0	-0.001	-0.003	41.493	0.000	0.000	0.000	0.000	0.000	0.000
145	A	777	GLU	-1	-0.929	-0.979	41.794	-0.038	-0.038	0.000	0.000	0.000	0.000
146	A	778	LYS	1	0.933	0.967	41.213	0.013	0.013	0.000	0.000	0.000	0.000
147	A	779	ASP	-1	-0.789	-0.888	38.800	-0.028	-0.028	0.000	0.000	0.000	0.000
148	A	780	ILE	0	-0.067	-0.035	37.170	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	781	GLN	0	-0.052	-0.023	36.417	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	782	GLU	-1	-0.968	-0.970	35.459	-0.020	-0.020	0.000	0.000	0.000	0.000
151	A	783	HIS	0	-0.068	-0.029	31.335	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	784	LYS	1	0.893	0.951	32.194	0.023	0.023	0.000	0.000	0.000	0.000
153	A	785	PHE	0	-0.073	-0.049	33.971	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	786	ILE	0	0.023	0.018	29.573	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	787	GLU	-1	-0.863	-0.939	32.092	-0.125	-0.125	0.000	0.000	0.000	0.000
156	A	788	ALA	0	0.026	0.015	35.160	0.007	0.007	0.000	0.000	0.000	0.000
157	A	789	GLY	0	0.009	0.013	38.846	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	790	GLN	0	-0.050	-0.032	41.973	0.008	0.008	0.000	0.000	0.000	0.000
159	A	791	TYR	0	0.025	0.015	45.768	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	792	ASN	0	0.009	0.003	48.337	0.002	0.002	0.000	0.000	0.000	0.000
161	A	793	ASN	0	-0.003	-0.002	50.619	0.002	0.002	0.000	0.000	0.000	0.000
162	A	794	HIS	0	0.011	0.010	49.039	0.003	0.003	0.000	0.000	0.000	0.000
163	A	795	LEU	0	0.023	0.004	44.366	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	796	TYR	0	0.003	-0.004	42.624	0.003	0.003	0.000	0.000	0.000	0.000
165	A	797	GLY	0	0.041	0.018	39.106	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	798	THR	0	0.014	0.011	34.176	0.006	0.006	0.000	0.000	0.000	0.000
167	A	799	SER	0	0.013	0.002	34.690	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	800	VAL	0	0.090	0.038	29.039	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	801	GLN	0	0.016	0.011	31.317	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	802	SER	0	-0.037	-0.059	33.178	0.000	0.000	0.000	0.000	0.000	0.000
171	A	803	VAL	0	0.026	0.000	29.534	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	804	ARG	1	0.951	0.972	26.034	0.037	0.037	0.000	0.000	0.000	0.000
173	A	805	ALA	0	-0.011	0.005	30.219	0.005	0.005	0.000	0.000	0.000	0.000
174	A	806	VAL	0	-0.014	-0.013	31.557	0.004	0.004	0.000	0.000	0.000	0.000
175	A	807	ALA	0	0.032	0.025	27.391	0.000	0.000	0.000	0.000	0.000	0.000
176	A	808	GLU	-1	-0.921	-0.965	28.496	-0.020	-0.020	0.000	0.000	0.000	0.000
177	A	809	LYS	1	0.836	0.930	30.005	0.044	0.044	0.000	0.000	0.000	0.000
178	A	810	GLY	0	0.009	0.009	29.404	0.002	0.002	0.000	0.000	0.000	0.000
179	A	811	LYS	1	0.870	0.961	30.141	0.062	0.062	0.000	0.000	0.000	0.000
180	A	812	HIS	0	-0.014	-0.032	24.354	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	813	CYS	0	-0.041	-0.024	29.196	0.008	0.008	0.000	0.000	0.000	0.000
182	A	814	ILE	0	0.025	0.022	30.361	-0.012	-0.012	0.000	0.000	0.000	0.000
183	A	815	LEU	0	-0.078	-0.044	29.642	0.012	0.012	0.000	0.000	0.000	0.000
184	A	816	ASP	-1	-0.862	-0.922	32.823	-0.126	-0.126	0.000	0.000	0.000	0.000
185	A	817	VAL	0	-0.034	-0.019	31.355	0.008	0.008	0.000	0.000	0.000	0.000
186	A	818	SER	0	-0.011	-0.009	33.199	-0.012	-0.012	0.000	0.000	0.000	0.000
187	A	819	GLY	0	0.063	0.015	29.288	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	820	ASN	0	-0.026	-0.026	28.131	-0.013	-0.013	0.000	0.000	0.000	0.000
189	A	821	ALA	0	-0.024	-0.009	28.832	0.003	0.003	0.000	0.000	0.000	0.000
190	A	822	ILE	0	0.014	0.023	23.630	0.008	0.008	0.000	0.000	0.000	0.000
191	A	823	LYS	1	0.982	0.995	21.487	0.198	0.198	0.000	0.000	0.000	0.000
192	A	824	ARG	1	0.901	0.939	24.144	0.120	0.120	0.000	0.000	0.000	0.000
193	A	825	LEU	0	0.034	0.022	25.329	0.014	0.014	0.000	0.000	0.000	0.000
194	A	826	GLN	0	0.030	0.010	20.265	0.013	0.013	0.000	0.000	0.000	0.000
195	A	827	ILE	0	-0.083	-0.035	21.274	0.010	0.010	0.000	0.000	0.000	0.000
196	A	828	ALA	0	-0.043	-0.009	23.128	0.020	0.020	0.000	0.000	0.000	0.000
197	A	829	GLN	0	-0.063	-0.039	18.537	0.022	0.022	0.000	0.000	0.000	0.000
198	A	830	LEU	0	-0.017	0.003	21.796	0.011	0.011	0.000	0.000	0.000	0.000
199	A	831	TYR	0	0.047	0.000	17.022	-0.029	-0.029	0.000	0.000	0.000	0.000
200	A	832	PRO	0	-0.002	0.021	21.428	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	833	ILE	0	0.007	0.007	21.496	-0.035	-0.035	0.000	0.000	0.000	0.000
202	A	834	SER	0	-0.017	-0.008	22.574	0.032	0.032	0.000	0.000	0.000	0.000
203	A	835	ILE	0	0.031	0.021	23.484	-0.034	-0.034	0.000	0.000	0.000	0.000
204	A	836	PHE	0	0.012	0.005	25.737	0.028	0.028	0.000	0.000	0.000	0.000
205	A	837	ILE	0	0.007	0.005	27.707	-0.015	-0.015	0.000	0.000	0.000	0.000
206	A	838	LYS	1	0.844	0.915	28.143	0.286	0.286	0.000	0.000	0.000	0.000
207	A	839	PRO	0	-0.048	-0.015	30.962	0.001	0.001	0.000	0.000	0.000	0.000
208	A	840	LYS	1	0.909	0.944	32.018	0.206	0.206	0.000	0.000	0.000	0.000
209	A	841	SER	0	-0.004	-0.008	34.707	0.003	0.003	0.000	0.000	0.000	0.000
210	A	842	MET	0	0.018	-0.010	38.176	0.002	0.002	0.000	0.000	0.000	0.000
211	A	843	GLU	-1	-0.866	-0.925	41.281	-0.115	-0.115	0.000	0.000	0.000	0.000
212	A	844	ASN	0	0.005	0.014	35.826	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	845	ILE	0	-0.018	-0.012	38.275	0.002	0.002	0.000	0.000	0.000	0.000
214	A	846	MET	0	-0.033	-0.026	40.186	0.005	0.005	0.000	0.000	0.000	0.000
215	A	847	GLU	-1	-0.923	-0.956	41.027	-0.130	-0.130	0.000	0.000	0.000	0.000
216	A	848	MET	0	-0.061	-0.015	35.311	0.005	0.005	0.000	0.000	0.000	0.000
217	A	849	ASN	0	-0.048	-0.025	41.109	0.009	0.009	0.000	0.000	0.000	0.000
218	A	850	LYS	1	0.963	0.985	43.743	0.110	0.110	0.000	0.000	0.000	0.000
219	A	851	ARG	1	0.922	0.959	47.108	0.086	0.086	0.000	0.000	0.000	0.000
220	A	852	LEU	0	-0.058	-0.006	43.131	0.003	0.003	0.000	0.000	0.000	0.000
221	A	853	THR	0	0.052	0.014	47.664	0.000	0.000	0.000	0.000	0.000	0.000
222	A	854	ASP	-1	-0.785	-0.907	47.801	-0.097	-0.097	0.000	0.000	0.000	0.000
223	A	855	GLU	-1	-0.952	-0.973	47.235	-0.086	-0.086	0.000	0.000	0.000	0.000
224	A	856	GLN	0	0.022	0.012	46.115	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	857	ALA	0	0.060	0.047	43.456	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	858	ARG	1	0.989	0.995	42.400	0.091	0.091	0.000	0.000	0.000	0.000
227	A	859	LYS	1	0.827	0.907	42.387	0.083	0.083	0.000	0.000	0.000	0.000
228	A	860	THR	0	-0.036	-0.040	38.984	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	861	PHE	0	0.036	0.008	36.131	-0.005	-0.005	0.000	0.000	0.000	0.000
230	A	862	GLU	-1	-0.913	-0.950	37.448	-0.147	-0.147	0.000	0.000	0.000	0.000
231	A	863	ARG	1	0.870	0.920	37.600	0.118	0.118	0.000	0.000	0.000	0.000
232	A	864	ALA	0	0.016	0.007	34.067	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	865	VAL	0	0.048	0.037	32.963	-0.013	-0.013	0.000	0.000	0.000	0.000
234	A	866	ARG	1	0.925	0.976	32.921	0.123	0.123	0.000	0.000	0.000	0.000
235	A	867	LEU	0	-0.016	0.016	30.614	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	868	GLU	-1	-0.769	-0.889	27.804	-0.275	-0.275	0.000	0.000	0.000	0.000
237	A	869	GLN	0	-0.061	0.016	28.244	-0.010	-0.010	0.000	0.000	0.000	0.000
238	A	870	GLU	-1	-0.973	-0.985	29.170	-0.163	-0.163	0.000	0.000	0.000	0.000
239	A	871	PHE	0	-0.018	-0.026	27.112	-0.006	-0.006	0.000	0.000	0.000	0.000
240	A	872	THR	0	0.017	-0.040	23.015	-0.015	-0.015	0.000	0.000	0.000	0.000
241	A	873	GLU	-1	-0.964	-0.987	20.921	-0.332	-0.332	0.000	0.000	0.000	0.000
242	A	874	HIS	0	-0.059	-0.027	20.553	-0.025	-0.025	0.000	0.000	0.000	0.000
243	A	875	PHE	0	-0.033	-0.001	22.541	0.025	0.025	0.000	0.000	0.000	0.000
244	A	876	THR	0	-0.073	-0.043	18.901	-0.032	-0.032	0.000	0.000	0.000	0.000
245	A	877	ALA	0	0.046	0.014	19.085	-0.048	-0.048	0.000	0.000	0.000	0.000
246	A	878	ILE	0	-0.003	-0.002	21.645	0.036	0.036	0.000	0.000	0.000	0.000
247	A	879	VAL	0	0.017	0.022	24.525	-0.013	-0.013	0.000	0.000	0.000	0.000
248	A	880	GLN	0	-0.022	-0.029	27.013	0.029	0.029	0.000	0.000	0.000	0.000
249	A	881	GLY	0	0.080	0.034	29.811	-0.009	-0.009	0.000	0.000	0.000	0.000
250	A	882	ASP	-1	-0.839	-0.915	32.585	-0.178	-0.178	0.000	0.000	0.000	0.000
251	A	883	THR	0	-0.008	-0.017	35.493	0.011	0.011	0.000	0.000	0.000	0.000
252	A	884	LEU	0	0.060	0.009	35.261	-0.008	-0.008	0.000	0.000	0.000	0.000
253	A	885	GLU	-1	-0.862	-0.910	34.888	-0.154	-0.154	0.000	0.000	0.000	0.000
254	A	886	ASP	-1	-0.897	-0.958	31.525	-0.218	-0.218	0.000	0.000	0.000	0.000
255	A	887	ILE	0	-0.033	-0.013	30.738	-0.013	-0.013	0.000	0.000	0.000	0.000
256	A	888	TYR	0	-0.015	-0.044	30.113	-0.017	-0.017	0.000	0.000	0.000	0.000
257	A	889	ASN	0	-0.020	-0.044	30.405	0.000	0.000	0.000	0.000	0.000	0.000
258	A	890	GLN	0	-0.020	-0.002	26.392	-0.028	-0.028	0.000	0.000	0.000	0.000
259	A	891	VAL	0	-0.011	-0.012	25.701	-0.019	-0.019	0.000	0.000	0.000	0.000
260	A	892	LYS	1	0.894	0.967	26.341	0.154	0.154	0.000	0.000	0.000	0.000
261	A	893	GLN	0	-0.044	-0.009	21.949	0.029	0.029	0.000	0.000	0.000	0.000
262	A	894	ILE	0	0.033	0.014	21.029	-0.012	-0.012	0.000	0.000	0.000	0.000
263	A	895	ILE	0	-0.040	-0.032	21.516	-0.013	-0.013	0.000	0.000	0.000	0.000
264	A	896	GLU	-1	-0.918	-0.960	22.807	-0.179	-0.179	0.000	0.000	0.000	0.000
265	A	897	GLU	-1	-0.863	-0.933	18.406	-0.404	-0.404	0.000	0.000	0.000	0.000
266	A	898	GLN	0	-0.060	-0.031	16.026	-0.016	-0.016	0.000	0.000	0.000	0.000
267	A	899	SER	0	-0.103	-0.055	19.287	0.026	0.026	0.000	0.000	0.000	0.000
268	A	900	GLY	0	0.037	0.030	18.478	0.030	0.030	0.000	0.000	0.000	0.000
269	A	901	PRO	0	0.012	0.001	18.193	-0.008	-0.008	0.000	0.000	0.000	0.000
270	A	902	TYR	0	-0.009	-0.001	13.333	0.037	0.037	0.000	0.000	0.000	0.000
271	A	903	ILE	0	0.004	0.008	14.694	-0.059	-0.059	0.000	0.000	0.000	0.000
272	A	904	TRP	0	0.049	0.023	6.018	-0.009	-0.009	0.000	0.000	0.000	0.000
273	A	905	VAL	0	-0.049	-0.024	12.244	0.047	0.047	0.000	0.000	0.000	0.000
274	A	906	PRO	0	-0.002	-0.010	11.828	-0.085	-0.085	0.000	0.000	0.000	0.000
275	A	907	ALA	0	-0.012	0.015	8.956	0.103	0.103	0.000	0.000	0.000	0.000
276	A	908	LYS	1	0.926	0.969	10.907	0.326	0.326	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:582:SER)