FMO DATABASE

FMODB ID: 7659K

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3826239.625988
FMO2-HF: Nuclear repulsion	3714368.564512
FMO2-HF: Total energy	-111871.061476
FMO2-MP2: Total energy	-112199.748378

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.
-2.669	1.976	0.82	-2.15	-3.314	-0.009

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 : 0.019 / q_NPA : 0.009

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	0.061	0.040	2.631	-1.393	1.693	0.430	-1.478	-2.038	-0.002
4	A	585	VAL	0	-0.042	-0.024	5.681	0.259	0.259	0.000	0.000	0.000	0.000
5	A	586	ARG	1	0.901	0.953	9.386	1.162	1.162	0.000	0.000	0.000	0.000
6	A	587	ALA	0	-0.007	-0.002	12.726	-0.003	-0.003	0.000	0.000	0.000	0.000
7	A	588	LEU	0	-0.006	-0.005	15.285	0.067	0.067	0.000	0.000	0.000	0.000
8	A	589	PHE	0	-0.027	-0.014	17.259	0.072	0.072	0.000	0.000	0.000	0.000
9	A	590	ASP	-1	-0.796	-0.888	19.478	-0.320	-0.320	0.000	0.000	0.000	0.000
10	A	591	TYR	0	-0.103	-0.069	18.226	0.013	0.013	0.000	0.000	0.000	0.000
11	A	592	ASP	-1	-0.794	-0.878	21.123	-0.118	-0.118	0.000	0.000	0.000	0.000
12	A	593	LYS	1	0.887	0.940	19.939	0.058	0.058	0.000	0.000	0.000	0.000
13	A	594	THR	0	-0.058	-0.045	23.200	0.007	0.007	0.000	0.000	0.000	0.000
14	A	595	LYS	1	0.842	0.907	26.223	0.138	0.138	0.000	0.000	0.000	0.000
15	A	596	ASP	-1	-0.796	-0.850	22.236	-0.207	-0.207	0.000	0.000	0.000	0.000
16	A	597	SER	0	0.011	0.005	25.459	0.019	0.019	0.000	0.000	0.000	0.000
17	A	598	GLY	0	0.000	-0.012	25.607	-0.014	-0.014	0.000	0.000	0.000	0.000
18	A	599	LEU	0	-0.022	-0.007	19.764	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	600	PRO	0	0.007	0.023	18.726	0.020	0.020	0.000	0.000	0.000	0.000
20	A	601	SER	0	-0.027	-0.025	18.022	0.042	0.042	0.000	0.000	0.000	0.000
21	A	602	GLN	0	0.045	0.028	19.394	-0.059	-0.059	0.000	0.000	0.000	0.000
22	A	603	GLY	0	0.083	0.028	18.016	0.005	0.005	0.000	0.000	0.000	0.000
23	A	604	LEU	0	0.020	0.026	13.000	0.041	0.041	0.000	0.000	0.000	0.000
24	A	605	ASN	0	-0.092	-0.047	16.924	-0.035	-0.035	0.000	0.000	0.000	0.000
25	A	606	PHE	0	0.018	0.009	15.916	0.010	0.010	0.000	0.000	0.000	0.000
26	A	607	LYS	1	0.845	0.905	18.246	0.274	0.274	0.000	0.000	0.000	0.000
27	A	608	PHE	0	0.003	-0.005	18.039	-0.057	-0.057	0.000	0.000	0.000	0.000
28	A	609	GLY	0	-0.017	-0.009	17.425	0.040	0.040	0.000	0.000	0.000	0.000
29	A	610	ASP	-1	-0.770	-0.856	14.693	-0.447	-0.447	0.000	0.000	0.000	0.000
30	A	611	ILE	0	-0.012	-0.006	9.030	-0.147	-0.147	0.000	0.000	0.000	0.000
31	A	612	LEU	0	-0.031	-0.010	9.628	0.197	0.197	0.000	0.000	0.000	0.000
32	A	613	HIS	0	-0.030	-0.029	3.152	-1.995	-0.633	0.391	-0.654	-1.098	-0.007
33	A	614	VAL	0	-0.042	-0.031	5.228	0.718	0.718	0.000	0.000	0.000	0.000
34	A	615	ILE	0	-0.018	0.003	4.330	-0.511	-0.314	-0.001	-0.018	-0.178	0.000
35	A	616	ASN	0	0.000	-0.020	5.882	0.347	0.347	0.000	0.000	0.000	0.000
36	A	617	ALA	0	-0.015	0.003	8.090	-0.152	-0.152	0.000	0.000	0.000	0.000
37	A	618	SER	0	-0.030	-0.016	9.778	0.063	0.063	0.000	0.000	0.000	0.000
38	A	619	ASP	-1	-0.769	-0.891	12.553	-0.172	-0.172	0.000	0.000	0.000	0.000
39	A	620	ASP	-1	-0.857	-0.940	14.862	-0.406	-0.406	0.000	0.000	0.000	0.000
40	A	621	GLU	-1	-0.900	-0.923	17.148	-0.285	-0.285	0.000	0.000	0.000	0.000
41	A	622	TRP	0	-0.056	-0.044	16.225	-0.070	-0.070	0.000	0.000	0.000	0.000
42	A	623	TRP	0	0.026	-0.009	10.756	-0.073	-0.073	0.000	0.000	0.000	0.000
43	A	624	GLN	0	0.019	0.025	10.316	0.038	0.038	0.000	0.000	0.000	0.000
44	A	625	ALA	0	-0.001	0.002	8.514	-0.073	-0.073	0.000	0.000	0.000	0.000
45	A	626	ARG	1	0.838	0.914	8.360	-0.494	-0.494	0.000	0.000	0.000	0.000
46	A	627	GLN	0	-0.011	-0.024	9.765	-0.292	-0.292	0.000	0.000	0.000	0.000
47	A	628	VAL	0	-0.026	-0.017	7.788	0.115	0.115	0.000	0.000	0.000	0.000
48	A	629	THR	0	-0.083	-0.053	11.011	-0.060	-0.060	0.000	0.000	0.000	0.000
49	A	630	PRO	0	0.038	0.011	13.623	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	631	ASP	-1	-0.897	-0.915	15.890	-0.041	-0.041	0.000	0.000	0.000	0.000
51	A	632	GLY	0	-0.016	-0.009	14.613	0.056	0.056	0.000	0.000	0.000	0.000
52	A	633	GLU	-1	-0.832	-0.926	7.421	0.652	0.652	0.000	0.000	0.000	0.000
53	A	634	SER	0	-0.059	-0.021	12.008	0.058	0.058	0.000	0.000	0.000	0.000
54	A	635	ASP	-1	-0.852	-0.916	12.681	0.707	0.707	0.000	0.000	0.000	0.000
55	A	636	GLU	-1	-0.870	-0.949	13.435	0.082	0.082	0.000	0.000	0.000	0.000
56	A	637	VAL	0	-0.100	-0.052	11.411	0.069	0.069	0.000	0.000	0.000	0.000
57	A	638	GLY	0	0.036	0.013	13.117	-0.018	-0.018	0.000	0.000	0.000	0.000
58	A	639	VAL	0	-0.069	-0.022	13.439	-0.038	-0.038	0.000	0.000	0.000	0.000
59	A	640	ILE	0	0.031	0.012	11.277	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	641	PRO	0	-0.042	-0.004	14.942	0.009	0.009	0.000	0.000	0.000	0.000
61	A	642	SER	0	0.061	0.052	14.392	-0.100	-0.100	0.000	0.000	0.000	0.000
62	A	643	LYS	1	1.005	1.004	14.392	0.897	0.897	0.000	0.000	0.000	0.000
63	A	644	ARG	1	0.833	0.909	14.270	0.478	0.478	0.000	0.000	0.000	0.000
64	A	645	ARG	1	0.816	0.885	18.444	0.287	0.287	0.000	0.000	0.000	0.000
65	A	646	VAL	0	-0.004	-0.005	17.902	0.044	0.044	0.000	0.000	0.000	0.000
66	A	647	GLU	-1	-0.770	-0.893	19.101	-0.536	-0.536	0.000	0.000	0.000	0.000
67	A	648	LYS	1	0.806	0.902	21.877	0.296	0.296	0.000	0.000	0.000	0.000
68	A	649	LYS	1	0.901	0.955	23.415	0.255	0.255	0.000	0.000	0.000	0.000
69	A	650	GLU	-1	-0.911	-0.964	23.727	-0.370	-0.370	0.000	0.000	0.000	0.000
70	A	651	ARG	1	0.835	0.892	21.959	0.412	0.412	0.000	0.000	0.000	0.000
71	A	652	ALA	0	-0.045	-0.005	27.976	0.016	0.016	0.000	0.000	0.000	0.000
72	A	653	ARG	1	0.890	0.967	26.664	0.261	0.261	0.000	0.000	0.000	0.000
73	A	654	LEU	0	0.006	0.012	29.886	0.013	0.013	0.000	0.000	0.000	0.000
74	A	655	LYS	1	1.012	1.007	33.687	0.136	0.136	0.000	0.000	0.000	0.000
75	A	707	VAL	0	-0.058	-0.020	21.534	0.021	0.021	0.000	0.000	0.000	0.000
76	A	708	LEU	0	-0.013	-0.010	20.536	-0.053	-0.053	0.000	0.000	0.000	0.000
77	A	709	SER	0	0.001	0.004	17.324	-0.009	-0.009	0.000	0.000	0.000	0.000
78	A	710	TYR	0	0.005	-0.040	12.639	0.013	0.013	0.000	0.000	0.000	0.000
79	A	711	GLU	-1	-0.833	-0.902	13.622	-1.037	-1.037	0.000	0.000	0.000	0.000
80	A	712	PRO	0	-0.031	-0.015	9.151	-0.087	-0.087	0.000	0.000	0.000	0.000
81	A	713	VAL	0	-0.034	-0.015	8.585	0.357	0.357	0.000	0.000	0.000	0.000
82	A	714	ASN	0	0.000	-0.010	6.536	-1.616	-1.616	0.000	0.000	0.000	0.000
83	A	715	GLN	0	0.017	0.015	7.849	0.431	0.431	0.000	0.000	0.000	0.000
84	A	716	GLN	0	-0.043	-0.029	9.836	-0.094	-0.094	0.000	0.000	0.000	0.000
85	A	717	GLU	-1	-0.861	-0.903	12.895	-0.199	-0.199	0.000	0.000	0.000	0.000
86	A	718	VAL	0	-0.067	-0.035	15.852	-0.022	-0.022	0.000	0.000	0.000	0.000
87	A	719	ASN	0	0.000	-0.008	19.331	0.016	0.016	0.000	0.000	0.000	0.000
88	A	720	TYR	0	-0.038	-0.016	20.850	0.013	0.013	0.000	0.000	0.000	0.000
89	A	721	THR	0	0.023	0.017	23.309	-0.014	-0.014	0.000	0.000	0.000	0.000
90	A	722	ARG	1	0.808	0.888	18.342	0.494	0.494	0.000	0.000	0.000	0.000
91	A	723	PRO	0	0.005	0.001	24.304	0.022	0.022	0.000	0.000	0.000	0.000
92	A	724	VAL	0	0.027	0.027	25.740	-0.027	-0.027	0.000	0.000	0.000	0.000
93	A	725	ILE	0	-0.030	-0.014	26.801	0.016	0.016	0.000	0.000	0.000	0.000
94	A	726	ILE	0	0.050	0.039	27.844	-0.019	-0.019	0.000	0.000	0.000	0.000
95	A	727	LEU	0	0.002	-0.004	28.374	0.009	0.009	0.000	0.000	0.000	0.000
96	A	728	GLY	0	0.051	0.030	31.317	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	729	PRO	0	-0.034	-0.037	33.619	0.009	0.009	0.000	0.000	0.000	0.000
98	A	730	MET	0	-0.016	-0.005	35.366	0.000	0.000	0.000	0.000	0.000	0.000
99	A	731	LYS	1	0.849	0.910	33.901	0.179	0.179	0.000	0.000	0.000	0.000
100	A	732	ASP	-1	-0.842	-0.909	35.174	-0.154	-0.154	0.000	0.000	0.000	0.000
101	A	733	ARG	1	0.916	0.951	38.178	0.112	0.112	0.000	0.000	0.000	0.000
102	A	734	VAL	0	0.047	0.025	32.125	0.003	0.003	0.000	0.000	0.000	0.000
103	A	735	ASN	0	-0.024	-0.023	33.583	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	736	ASP	-1	-0.916	-0.955	35.623	-0.118	-0.118	0.000	0.000	0.000	0.000
105	A	737	ASP	-1	-0.937	-0.958	36.586	-0.105	-0.105	0.000	0.000	0.000	0.000
106	A	738	LEU	0	-0.017	0.003	30.954	0.004	0.004	0.000	0.000	0.000	0.000
107	A	739	ILE	0	-0.029	-0.016	34.891	0.004	0.004	0.000	0.000	0.000	0.000
108	A	740	SER	0	-0.062	-0.042	37.133	0.008	0.008	0.000	0.000	0.000	0.000
109	A	741	GLU	-1	-0.818	-0.886	36.085	-0.092	-0.092	0.000	0.000	0.000	0.000
110	A	742	PHE	0	-0.063	-0.027	33.888	0.006	0.006	0.000	0.000	0.000	0.000
111	A	743	PRO	0	0.064	0.031	35.311	-0.009	-0.009	0.000	0.000	0.000	0.000
112	A	744	ASP	-1	-0.918	-0.952	35.449	-0.089	-0.089	0.000	0.000	0.000	0.000
113	A	745	LYS	1	0.837	0.920	25.916	0.162	0.162	0.000	0.000	0.000	0.000
114	A	746	PHE	0	0.022	0.007	29.468	-0.021	-0.021	0.000	0.000	0.000	0.000
115	A	747	GLY	0	0.031	0.017	33.495	0.012	0.012	0.000	0.000	0.000	0.000
116	A	748	SER	0	0.007	0.012	34.622	-0.009	-0.009	0.000	0.000	0.000	0.000
117	A	749	CYS	0	-0.013	-0.005	34.413	0.003	0.003	0.000	0.000	0.000	0.000
118	A	750	VAL	0	0.018	0.030	36.474	0.003	0.003	0.000	0.000	0.000	0.000
119	A	751	PRO	0	-0.001	0.033	38.954	-0.008	-0.008	0.000	0.000	0.000	0.000
120	A	752	HIS	0	0.030	-0.002	39.010	0.003	0.003	0.000	0.000	0.000	0.000
121	A	753	THR	0	0.005	-0.001	42.062	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	754	THR	0	0.025	0.022	45.344	0.001	0.001	0.000	0.000	0.000	0.000
123	A	755	ARG	1	0.736	0.863	48.139	0.103	0.103	0.000	0.000	0.000	0.000
124	A	756	PRO	0	0.008	-0.005	50.501	0.000	0.000	0.000	0.000	0.000	0.000
125	A	757	LYS	1	0.810	0.906	51.097	0.079	0.079	0.000	0.000	0.000	0.000
126	A	758	ARG	1	0.893	0.932	51.228	0.090	0.090	0.000	0.000	0.000	0.000
127	A	759	ASP	-1	-0.872	-0.928	54.787	-0.068	-0.068	0.000	0.000	0.000	0.000
128	A	760	TYR	0	0.003	-0.008	53.685	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	761	GLU	-1	-0.764	-0.828	50.650	-0.093	-0.093	0.000	0.000	0.000	0.000
130	A	762	VAL	0	-0.021	-0.009	48.595	0.003	0.003	0.000	0.000	0.000	0.000
131	A	763	ASP	-1	-0.833	-0.928	46.710	-0.108	-0.108	0.000	0.000	0.000	0.000
132	A	764	GLY	0	0.005	0.010	43.706	0.003	0.003	0.000	0.000	0.000	0.000
133	A	765	ARG	1	0.801	0.891	43.278	0.082	0.082	0.000	0.000	0.000	0.000
134	A	766	ASP	-1	-0.823	-0.899	44.046	-0.094	-0.094	0.000	0.000	0.000	0.000
135	A	767	TYR	0	0.032	-0.009	43.715	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	768	HIS	0	0.000	0.016	39.137	0.009	0.009	0.000	0.000	0.000	0.000
137	A	769	PHE	0	-0.029	-0.041	44.041	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	770	VAL	0	-0.024	-0.016	43.751	0.002	0.002	0.000	0.000	0.000	0.000
139	A	771	THR	0	0.015	-0.003	46.974	0.001	0.001	0.000	0.000	0.000	0.000
140	A	772	SER	0	0.022	0.009	48.502	0.003	0.003	0.000	0.000	0.000	0.000
141	A	773	ARG	1	0.892	0.937	47.503	0.110	0.110	0.000	0.000	0.000	0.000
142	A	774	GLU	-1	-0.817	-0.886	46.790	-0.116	-0.116	0.000	0.000	0.000	0.000
143	A	775	GLN	0	-0.005	-0.011	42.269	0.001	0.001	0.000	0.000	0.000	0.000
144	A	776	MET	0	0.000	0.001	41.502	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	777	GLU	-1	-0.866	-0.957	41.986	-0.132	-0.132	0.000	0.000	0.000	0.000
146	A	778	LYS	1	0.859	0.923	41.495	0.117	0.117	0.000	0.000	0.000	0.000
147	A	779	ASP	-1	-0.766	-0.867	39.022	-0.161	-0.161	0.000	0.000	0.000	0.000
148	A	780	ILE	0	-0.054	-0.030	37.395	-0.013	-0.013	0.000	0.000	0.000	0.000
149	A	781	GLN	0	-0.056	-0.023	36.694	-0.011	-0.011	0.000	0.000	0.000	0.000
150	A	782	GLU	-1	-0.966	-0.972	35.834	-0.177	-0.177	0.000	0.000	0.000	0.000
151	A	783	HIS	0	-0.075	-0.032	31.624	-0.019	-0.019	0.000	0.000	0.000	0.000
152	A	784	LYS	1	0.854	0.930	32.389	0.150	0.150	0.000	0.000	0.000	0.000
153	A	785	PHE	0	-0.067	-0.049	34.053	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	786	ILE	0	0.024	0.021	29.668	-0.009	-0.009	0.000	0.000	0.000	0.000
155	A	787	GLU	-1	-0.800	-0.881	32.172	-0.240	-0.240	0.000	0.000	0.000	0.000
156	A	788	ALA	0	0.024	0.016	35.234	0.009	0.009	0.000	0.000	0.000	0.000
157	A	789	GLY	0	0.009	0.013	38.945	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	790	GLN	0	-0.031	-0.026	42.067	0.009	0.009	0.000	0.000	0.000	0.000
159	A	791	TYR	0	0.025	0.016	45.858	0.001	0.001	0.000	0.000	0.000	0.000
160	A	792	ASN	0	0.003	0.002	48.361	0.001	0.001	0.000	0.000	0.000	0.000
161	A	793	ASN	0	-0.001	-0.004	50.707	0.003	0.003	0.000	0.000	0.000	0.000
162	A	794	HIS	0	0.020	0.022	49.118	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	795	LEU	0	0.008	0.004	44.453	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	796	TYR	0	0.002	-0.005	42.572	0.006	0.006	0.000	0.000	0.000	0.000
165	A	797	GLY	0	0.039	0.018	39.141	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	798	THR	0	0.005	0.007	34.057	0.012	0.012	0.000	0.000	0.000	0.000
167	A	799	SER	0	0.016	0.009	34.690	-0.016	-0.016	0.000	0.000	0.000	0.000
168	A	800	VAL	0	0.090	0.038	28.913	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	801	GLN	0	0.028	0.019	31.213	-0.014	-0.014	0.000	0.000	0.000	0.000
170	A	802	SER	0	-0.031	-0.059	33.094	0.005	0.005	0.000	0.000	0.000	0.000
171	A	803	VAL	0	0.021	0.001	29.188	0.006	0.006	0.000	0.000	0.000	0.000
172	A	804	ARG	1	0.924	0.962	26.404	0.269	0.269	0.000	0.000	0.000	0.000
173	A	805	ALA	0	-0.010	0.004	30.002	0.007	0.007	0.000	0.000	0.000	0.000
174	A	806	VAL	0	-0.025	-0.019	31.701	0.010	0.010	0.000	0.000	0.000	0.000
175	A	807	ALA	0	0.036	0.029	27.052	0.005	0.005	0.000	0.000	0.000	0.000
176	A	808	GLU	-1	-0.917	-0.968	28.172	-0.203	-0.203	0.000	0.000	0.000	0.000
177	A	809	LYS	1	0.833	0.922	29.650	0.150	0.150	0.000	0.000	0.000	0.000
178	A	810	GLY	0	0.003	0.012	29.268	0.013	0.013	0.000	0.000	0.000	0.000
179	A	811	LYS	1	0.821	0.918	30.313	0.119	0.119	0.000	0.000	0.000	0.000
180	A	812	HIS	0	-0.002	-0.014	24.783	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	813	CYS	0	-0.033	-0.017	29.417	0.017	0.017	0.000	0.000	0.000	0.000
182	A	814	ILE	0	0.013	0.018	30.429	-0.020	-0.020	0.000	0.000	0.000	0.000
183	A	815	LEU	0	-0.078	-0.046	29.414	0.010	0.010	0.000	0.000	0.000	0.000
184	A	816	ASP	-1	-0.842	-0.899	32.888	-0.183	-0.183	0.000	0.000	0.000	0.000
185	A	817	VAL	0	-0.054	-0.033	31.331	0.004	0.004	0.000	0.000	0.000	0.000
186	A	818	SER	0	-0.047	-0.054	33.187	-0.007	-0.007	0.000	0.000	0.000	0.000
187	A	819	GLY	0	0.050	0.006	29.207	-0.011	-0.011	0.000	0.000	0.000	0.000
188	A	820	ASN	0	-0.036	-0.030	28.215	-0.035	-0.035	0.000	0.000	0.000	0.000
189	A	821	ALA	0	-0.009	-0.001	28.981	-0.016	-0.016	0.000	0.000	0.000	0.000
190	A	822	ILE	0	-0.017	0.011	23.588	-0.012	-0.012	0.000	0.000	0.000	0.000
191	A	823	LYS	1	0.931	0.964	21.427	0.507	0.507	0.000	0.000	0.000	0.000
192	A	824	ARG	1	0.917	0.956	24.317	0.255	0.255	0.000	0.000	0.000	0.000
193	A	825	LEU	0	0.031	0.020	25.332	0.002	0.002	0.000	0.000	0.000	0.000
194	A	826	GLN	0	0.031	0.015	19.889	-0.050	-0.050	0.000	0.000	0.000	0.000
195	A	827	ILE	0	-0.065	-0.033	21.387	-0.030	-0.030	0.000	0.000	0.000	0.000
196	A	828	ALA	0	-0.043	-0.009	23.341	0.006	0.006	0.000	0.000	0.000	0.000
197	A	829	GLN	0	-0.064	-0.043	18.439	-0.008	-0.008	0.000	0.000	0.000	0.000
198	A	830	LEU	0	-0.024	0.008	21.798	0.020	0.020	0.000	0.000	0.000	0.000
199	A	831	TYR	0	0.057	0.008	16.559	-0.011	-0.011	0.000	0.000	0.000	0.000
200	A	832	PRO	0	-0.012	0.009	21.243	0.017	0.017	0.000	0.000	0.000	0.000
201	A	833	ILE	0	0.008	0.006	21.634	-0.051	-0.051	0.000	0.000	0.000	0.000
202	A	834	SER	0	-0.006	-0.008	22.690	0.040	0.040	0.000	0.000	0.000	0.000
203	A	835	ILE	0	0.034	0.020	23.629	-0.029	-0.029	0.000	0.000	0.000	0.000
204	A	836	PHE	0	-0.009	-0.005	25.949	0.025	0.025	0.000	0.000	0.000	0.000
205	A	837	ILE	0	0.013	0.010	27.963	0.000	0.000	0.000	0.000	0.000	0.000
206	A	838	LYS	1	0.846	0.894	28.498	0.246	0.246	0.000	0.000	0.000	0.000
207	A	839	PRO	0	-0.053	-0.017	31.211	0.010	0.010	0.000	0.000	0.000	0.000
208	A	840	LYS	1	0.879	0.915	32.594	0.121	0.121	0.000	0.000	0.000	0.000
209	A	841	SER	0	-0.020	-0.018	35.038	0.003	0.003	0.000	0.000	0.000	0.000
210	A	842	MET	0	0.031	-0.001	38.462	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	843	GLU	-1	-0.870	-0.932	41.541	-0.086	-0.086	0.000	0.000	0.000	0.000
212	A	844	ASN	0	0.022	0.020	36.195	-0.007	-0.007	0.000	0.000	0.000	0.000
213	A	845	ILE	0	-0.017	-0.009	38.229	0.000	0.000	0.000	0.000	0.000	0.000
214	A	846	MET	0	-0.030	-0.022	40.509	0.002	0.002	0.000	0.000	0.000	0.000
215	A	847	GLU	-1	-0.929	-0.958	41.316	-0.086	-0.086	0.000	0.000	0.000	0.000
216	A	848	MET	0	-0.009	0.010	35.342	0.004	0.004	0.000	0.000	0.000	0.000
217	A	849	ASN	0	-0.041	-0.029	41.541	0.007	0.007	0.000	0.000	0.000	0.000
218	A	850	LYS	1	0.914	0.958	44.117	0.079	0.079	0.000	0.000	0.000	0.000
219	A	851	ARG	1	0.924	0.962	47.502	0.077	0.077	0.000	0.000	0.000	0.000
220	A	852	LEU	0	-0.066	-0.008	43.398	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	853	THR	0	0.054	0.003	47.936	0.002	0.002	0.000	0.000	0.000	0.000
222	A	854	ASP	-1	-0.797	-0.911	48.026	-0.087	-0.087	0.000	0.000	0.000	0.000
223	A	855	GLU	-1	-0.947	-0.969	47.410	-0.100	-0.100	0.000	0.000	0.000	0.000
224	A	856	GLN	0	0.037	0.031	46.343	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	857	ALA	0	0.057	0.052	43.665	-0.008	-0.008	0.000	0.000	0.000	0.000
226	A	858	ARG	1	0.983	0.987	42.572	0.094	0.094	0.000	0.000	0.000	0.000
227	A	859	LYS	1	0.848	0.913	42.482	0.099	0.099	0.000	0.000	0.000	0.000
228	A	860	THR	0	-0.053	-0.054	39.302	-0.009	-0.009	0.000	0.000	0.000	0.000
229	A	861	PHE	0	0.035	0.014	36.523	-0.009	-0.009	0.000	0.000	0.000	0.000
230	A	862	GLU	-1	-0.837	-0.896	37.536	-0.166	-0.166	0.000	0.000	0.000	0.000
231	A	863	ARG	1	0.896	0.948	37.848	0.138	0.138	0.000	0.000	0.000	0.000
232	A	864	ALA	0	0.019	0.006	34.251	-0.012	-0.012	0.000	0.000	0.000	0.000
233	A	865	VAL	0	0.037	0.028	33.000	-0.015	-0.015	0.000	0.000	0.000	0.000
234	A	866	ARG	1	0.832	0.896	32.872	0.160	0.160	0.000	0.000	0.000	0.000
235	A	867	LEU	0	0.000	0.021	30.709	-0.011	-0.011	0.000	0.000	0.000	0.000
236	A	868	GLU	-1	-0.786	-0.873	27.990	-0.280	-0.280	0.000	0.000	0.000	0.000
237	A	869	GLN	0	-0.065	-0.016	28.153	-0.009	-0.009	0.000	0.000	0.000	0.000
238	A	870	GLU	-1	-0.963	-0.980	28.951	-0.271	-0.271	0.000	0.000	0.000	0.000
239	A	871	PHE	0	-0.014	-0.017	27.064	-0.023	-0.023	0.000	0.000	0.000	0.000
240	A	872	THR	0	0.033	0.004	23.017	-0.029	-0.029	0.000	0.000	0.000	0.000
241	A	873	GLU	-1	-0.936	-0.979	20.947	-0.566	-0.566	0.000	0.000	0.000	0.000
242	A	874	HIS	0	-0.052	-0.020	20.369	-0.069	-0.069	0.000	0.000	0.000	0.000
243	A	875	PHE	0	-0.041	-0.017	22.466	0.022	0.022	0.000	0.000	0.000	0.000
244	A	876	THR	0	-0.044	-0.026	19.037	-0.042	-0.042	0.000	0.000	0.000	0.000
245	A	877	ALA	0	0.042	0.015	19.309	-0.020	-0.020	0.000	0.000	0.000	0.000
246	A	878	ILE	0	-0.024	-0.010	21.901	0.017	0.017	0.000	0.000	0.000	0.000
247	A	879	VAL	0	0.019	0.023	24.883	0.006	0.006	0.000	0.000	0.000	0.000
248	A	880	GLN	0	-0.019	-0.024	27.403	0.014	0.014	0.000	0.000	0.000	0.000
249	A	881	GLY	0	0.099	0.045	30.314	0.002	0.002	0.000	0.000	0.000	0.000
250	A	882	ASP	-1	-0.871	-0.914	33.092	-0.110	-0.110	0.000	0.000	0.000	0.000
251	A	883	THR	0	-0.015	-0.012	36.034	0.006	0.006	0.000	0.000	0.000	0.000
252	A	884	LEU	0	0.075	0.017	35.782	-0.006	-0.006	0.000	0.000	0.000	0.000
253	A	885	GLU	-1	-0.868	-0.919	35.405	-0.096	-0.096	0.000	0.000	0.000	0.000
254	A	886	ASP	-1	-0.888	-0.942	32.001	-0.126	-0.126	0.000	0.000	0.000	0.000
255	A	887	ILE	0	-0.002	0.002	31.308	-0.009	-0.009	0.000	0.000	0.000	0.000
256	A	888	TYR	0	-0.012	-0.050	30.619	-0.017	-0.017	0.000	0.000	0.000	0.000
257	A	889	ASN	0	-0.020	-0.032	30.958	-0.008	-0.008	0.000	0.000	0.000	0.000
258	A	890	GLN	0	-0.029	-0.018	26.901	-0.021	-0.021	0.000	0.000	0.000	0.000
259	A	891	VAL	0	-0.018	-0.016	26.247	-0.018	-0.018	0.000	0.000	0.000	0.000
260	A	892	LYS	1	0.813	0.919	26.814	0.093	0.093	0.000	0.000	0.000	0.000
261	A	893	GLN	0	-0.050	-0.018	22.697	0.013	0.013	0.000	0.000	0.000	0.000
262	A	894	ILE	0	0.035	0.019	21.392	-0.014	-0.014	0.000	0.000	0.000	0.000
263	A	895	ILE	0	-0.036	-0.031	21.989	-0.031	-0.031	0.000	0.000	0.000	0.000
264	A	896	GLU	-1	-0.856	-0.916	23.255	-0.162	-0.162	0.000	0.000	0.000	0.000
265	A	897	GLU	-1	-0.854	-0.924	19.011	-0.238	-0.238	0.000	0.000	0.000	0.000
266	A	898	GLN	0	-0.059	-0.021	16.262	-0.089	-0.089	0.000	0.000	0.000	0.000
267	A	899	SER	0	-0.077	-0.044	19.693	-0.027	-0.027	0.000	0.000	0.000	0.000
268	A	900	GLY	0	0.031	0.028	18.935	0.027	0.027	0.000	0.000	0.000	0.000
269	A	901	PRO	0	0.009	-0.001	18.482	-0.039	-0.039	0.000	0.000	0.000	0.000
270	A	902	TYR	0	-0.058	-0.049	13.474	-0.015	-0.015	0.000	0.000	0.000	0.000
271	A	903	ILE	0	-0.003	0.005	14.642	0.020	0.020	0.000	0.000	0.000	0.000
272	A	904	TRP	0	0.055	0.024	6.155	-0.261	-0.261	0.000	0.000	0.000	0.000
273	A	905	VAL	0	-0.031	-0.014	12.004	0.176	0.176	0.000	0.000	0.000	0.000
274	A	906	PRO	0	0.007	-0.006	11.809	-0.259	-0.259	0.000	0.000	0.000	0.000
275	A	907	ALA	0	-0.013	0.014	9.298	0.053	0.053	0.000	0.000	0.000	0.000
276	A	908	LYS	1	0.922	0.970	11.288	0.954	0.954	0.000	0.000	0.000	0.000

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