FMO DATABASE

FMODB ID: 2N8YR

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3830974.575012
FMO2-HF: Nuclear repulsion	3719102.52143
FMO2-HF: Total energy	-111872.053582
FMO2-MP2: Total energy	-112200.731302

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.
-3.703	0.024999999999999	2.936	-2.531	-4.132	-0.018

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 : 0.017 / q_NPA : 0.010

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	0.030	0.012	2.322	-0.682	1.894	1.101	-1.430	-2.247	-0.003
4	A	585	VAL	0	-0.045	-0.034	5.590	0.370	0.370	0.000	0.000	0.000	0.000
5	A	586	ARG	1	0.839	0.910	9.408	1.219	1.219	0.000	0.000	0.000	0.000
6	A	587	ALA	0	0.010	-0.001	12.805	0.011	0.011	0.000	0.000	0.000	0.000
7	A	588	LEU	0	-0.034	-0.015	15.451	0.062	0.062	0.000	0.000	0.000	0.000
8	A	589	PHE	0	-0.027	-0.021	17.420	0.079	0.079	0.000	0.000	0.000	0.000
9	A	590	ASP	-1	-0.778	-0.876	19.673	-0.380	-0.380	0.000	0.000	0.000	0.000
10	A	591	TYR	0	-0.112	-0.073	18.106	0.022	0.022	0.000	0.000	0.000	0.000
11	A	592	ASP	-1	-0.768	-0.864	21.137	-0.170	-0.170	0.000	0.000	0.000	0.000
12	A	593	LYS	1	0.867	0.928	19.745	0.138	0.138	0.000	0.000	0.000	0.000
13	A	594	THR	0	-0.070	-0.051	23.371	0.014	0.014	0.000	0.000	0.000	0.000
14	A	595	LYS	1	0.821	0.892	26.069	0.180	0.180	0.000	0.000	0.000	0.000
15	A	596	ASP	-1	-0.773	-0.832	22.166	-0.266	-0.266	0.000	0.000	0.000	0.000
16	A	597	SER	0	0.017	0.010	24.687	0.009	0.009	0.000	0.000	0.000	0.000
17	A	598	GLY	0	0.018	-0.001	25.661	-0.013	-0.013	0.000	0.000	0.000	0.000
18	A	599	LEU	0	-0.013	-0.001	19.717	0.001	0.001	0.000	0.000	0.000	0.000
19	A	600	PRO	0	-0.009	0.019	19.117	0.023	0.023	0.000	0.000	0.000	0.000
20	A	601	SER	0	-0.031	-0.031	18.479	0.051	0.051	0.000	0.000	0.000	0.000
21	A	602	GLN	0	0.015	0.007	18.815	-0.059	-0.059	0.000	0.000	0.000	0.000
22	A	603	GLY	0	0.063	0.042	17.905	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	604	LEU	0	0.010	0.015	12.758	0.039	0.039	0.000	0.000	0.000	0.000
24	A	605	ASN	0	-0.056	-0.034	16.753	-0.038	-0.038	0.000	0.000	0.000	0.000
25	A	606	PHE	0	0.008	-0.001	15.725	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	607	LYS	1	0.834	0.903	18.294	0.334	0.334	0.000	0.000	0.000	0.000
27	A	608	PHE	0	-0.011	-0.007	18.079	-0.069	-0.069	0.000	0.000	0.000	0.000
28	A	609	GLY	0	0.001	-0.002	17.308	0.046	0.046	0.000	0.000	0.000	0.000
29	A	610	ASP	-1	-0.770	-0.861	14.705	-0.564	-0.564	0.000	0.000	0.000	0.000
30	A	611	ILE	0	-0.019	-0.012	8.959	-0.146	-0.146	0.000	0.000	0.000	0.000
31	A	612	LEU	0	-0.026	-0.011	9.601	0.200	0.200	0.000	0.000	0.000	0.000
32	A	613	HIS	0	-0.010	-0.020	2.678	-3.677	-2.525	1.835	-1.101	-1.885	-0.015
33	A	614	VAL	0	-0.036	-0.038	5.604	0.817	0.817	0.000	0.000	0.000	0.000
34	A	615	ILE	0	0.012	0.019	5.053	-0.276	-0.276	0.000	0.000	0.000	0.000
35	A	616	ASN	0	-0.014	-0.022	6.024	0.408	0.408	0.000	0.000	0.000	0.000
36	A	617	ALA	0	0.027	0.006	8.441	-0.154	-0.154	0.000	0.000	0.000	0.000
37	A	618	SER	0	-0.032	-0.018	10.112	0.013	0.013	0.000	0.000	0.000	0.000
38	A	619	ASP	-1	-0.802	-0.888	12.693	-0.159	-0.159	0.000	0.000	0.000	0.000
39	A	620	ASP	-1	-0.834	-0.935	14.968	-0.417	-0.417	0.000	0.000	0.000	0.000
40	A	621	GLU	-1	-0.862	-0.882	17.545	-0.328	-0.328	0.000	0.000	0.000	0.000
41	A	622	TRP	0	-0.054	-0.052	16.559	-0.046	-0.046	0.000	0.000	0.000	0.000
42	A	623	TRP	0	0.011	0.007	11.005	-0.099	-0.099	0.000	0.000	0.000	0.000
43	A	624	GLN	0	0.008	0.004	10.746	0.030	0.030	0.000	0.000	0.000	0.000
44	A	625	ALA	0	-0.014	-0.007	8.643	-0.119	-0.119	0.000	0.000	0.000	0.000
45	A	626	ARG	1	0.820	0.900	8.312	-0.234	-0.234	0.000	0.000	0.000	0.000
46	A	627	GLN	0	0.006	-0.018	9.830	-0.331	-0.331	0.000	0.000	0.000	0.000
47	A	628	VAL	0	-0.030	-0.008	7.715	0.116	0.116	0.000	0.000	0.000	0.000
48	A	629	THR	0	-0.043	-0.044	10.848	-0.061	-0.061	0.000	0.000	0.000	0.000
49	A	630	PRO	0	-0.002	-0.012	13.430	-0.019	-0.019	0.000	0.000	0.000	0.000
50	A	631	ASP	-1	-0.885	-0.916	15.916	-0.113	-0.113	0.000	0.000	0.000	0.000
51	A	632	GLY	0	-0.025	-0.005	13.464	0.096	0.096	0.000	0.000	0.000	0.000
52	A	633	GLU	-1	-0.801	-0.885	6.706	0.086	0.086	0.000	0.000	0.000	0.000
53	A	634	SER	0	-0.040	-0.023	11.294	0.079	0.079	0.000	0.000	0.000	0.000
54	A	635	ASP	-1	-0.849	-0.914	12.443	0.588	0.588	0.000	0.000	0.000	0.000
55	A	636	GLU	-1	-0.843	-0.920	13.361	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	637	VAL	0	-0.095	-0.051	11.338	0.057	0.057	0.000	0.000	0.000	0.000
57	A	638	GLY	0	0.019	0.016	13.054	0.014	0.014	0.000	0.000	0.000	0.000
58	A	639	VAL	0	-0.051	-0.019	13.404	-0.081	-0.081	0.000	0.000	0.000	0.000
59	A	640	ILE	0	0.034	0.028	11.280	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	641	PRO	0	-0.039	-0.017	15.330	0.027	0.027	0.000	0.000	0.000	0.000
61	A	642	SER	0	0.012	0.014	14.701	-0.140	-0.140	0.000	0.000	0.000	0.000
62	A	643	LYS	1	0.927	0.963	14.566	1.011	1.011	0.000	0.000	0.000	0.000
63	A	644	ARG	1	0.824	0.913	14.509	0.522	0.522	0.000	0.000	0.000	0.000
64	A	645	ARG	1	0.816	0.886	18.904	0.333	0.333	0.000	0.000	0.000	0.000
65	A	646	VAL	0	-0.009	0.003	17.980	0.043	0.043	0.000	0.000	0.000	0.000
66	A	647	GLU	-1	-0.724	-0.874	19.157	-0.556	-0.556	0.000	0.000	0.000	0.000
67	A	648	LYS	1	0.801	0.893	22.319	0.310	0.310	0.000	0.000	0.000	0.000
68	A	649	LYS	1	0.895	0.939	23.618	0.285	0.285	0.000	0.000	0.000	0.000
69	A	650	GLU	-1	-0.845	-0.904	23.347	-0.368	-0.368	0.000	0.000	0.000	0.000
70	A	651	ARG	1	0.875	0.917	22.053	0.434	0.434	0.000	0.000	0.000	0.000
71	A	652	ALA	0	-0.025	-0.004	28.207	0.017	0.017	0.000	0.000	0.000	0.000
72	A	653	ARG	1	0.799	0.903	25.677	0.317	0.317	0.000	0.000	0.000	0.000
73	A	654	LEU	0	-0.035	0.002	30.041	0.012	0.012	0.000	0.000	0.000	0.000
74	A	655	LYS	1	0.987	0.993	33.823	0.151	0.151	0.000	0.000	0.000	0.000
75	A	707	VAL	0	-0.023	-0.011	21.684	0.022	0.022	0.000	0.000	0.000	0.000
76	A	708	LEU	0	-0.020	-0.014	20.875	-0.047	-0.047	0.000	0.000	0.000	0.000
77	A	709	SER	0	-0.032	-0.023	17.606	-0.018	-0.018	0.000	0.000	0.000	0.000
78	A	710	TYR	0	0.028	-0.027	12.988	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	711	GLU	-1	-0.784	-0.864	13.230	-1.090	-1.090	0.000	0.000	0.000	0.000
80	A	712	PRO	0	-0.003	-0.011	8.926	-0.109	-0.109	0.000	0.000	0.000	0.000
81	A	713	VAL	0	-0.036	0.003	8.375	0.392	0.392	0.000	0.000	0.000	0.000
82	A	714	ASN	0	-0.002	-0.005	6.197	-1.694	-1.694	0.000	0.000	0.000	0.000
83	A	715	GLN	0	0.027	0.015	7.559	0.414	0.414	0.000	0.000	0.000	0.000
84	A	716	GLN	0	-0.030	-0.010	9.547	0.001	0.001	0.000	0.000	0.000	0.000
85	A	717	GLU	-1	-0.852	-0.908	12.517	-0.210	-0.210	0.000	0.000	0.000	0.000
86	A	718	VAL	0	-0.063	-0.035	15.379	-0.020	-0.020	0.000	0.000	0.000	0.000
87	A	719	ASN	0	0.007	-0.003	18.898	0.010	0.010	0.000	0.000	0.000	0.000
88	A	720	TYR	0	-0.040	-0.031	20.809	0.014	0.014	0.000	0.000	0.000	0.000
89	A	721	THR	0	0.004	0.006	23.162	-0.020	-0.020	0.000	0.000	0.000	0.000
90	A	722	ARG	1	0.813	0.879	18.260	0.535	0.535	0.000	0.000	0.000	0.000
91	A	723	PRO	0	0.005	0.002	24.009	0.021	0.021	0.000	0.000	0.000	0.000
92	A	724	VAL	0	0.026	0.025	25.377	-0.030	-0.030	0.000	0.000	0.000	0.000
93	A	725	ILE	0	-0.027	-0.016	26.709	0.017	0.017	0.000	0.000	0.000	0.000
94	A	726	ILE	0	0.060	0.047	27.886	-0.022	-0.022	0.000	0.000	0.000	0.000
95	A	727	LEU	0	-0.017	-0.010	28.197	0.011	0.011	0.000	0.000	0.000	0.000
96	A	728	GLY	0	0.046	0.030	31.262	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	729	PRO	0	-0.051	-0.048	33.440	0.010	0.010	0.000	0.000	0.000	0.000
98	A	730	MET	0	-0.035	-0.020	35.249	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	731	LYS	1	0.804	0.883	33.919	0.190	0.190	0.000	0.000	0.000	0.000
100	A	732	ASP	-1	-0.846	-0.902	35.109	-0.166	-0.166	0.000	0.000	0.000	0.000
101	A	733	ARG	1	0.916	0.950	38.145	0.123	0.123	0.000	0.000	0.000	0.000
102	A	734	VAL	0	0.052	0.037	31.995	0.003	0.003	0.000	0.000	0.000	0.000
103	A	735	ASN	0	-0.021	-0.016	33.291	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	736	ASP	-1	-0.915	-0.957	35.403	-0.130	-0.130	0.000	0.000	0.000	0.000
105	A	737	ASP	-1	-0.929	-0.962	36.544	-0.120	-0.120	0.000	0.000	0.000	0.000
106	A	738	LEU	0	-0.025	-0.009	30.769	0.004	0.004	0.000	0.000	0.000	0.000
107	A	739	ILE	0	-0.037	-0.018	34.525	0.003	0.003	0.000	0.000	0.000	0.000
108	A	740	SER	0	-0.057	-0.044	36.809	0.010	0.010	0.000	0.000	0.000	0.000
109	A	741	GLU	-1	-0.833	-0.880	35.221	-0.110	-0.110	0.000	0.000	0.000	0.000
110	A	742	PHE	0	-0.028	-0.009	33.172	0.006	0.006	0.000	0.000	0.000	0.000
111	A	743	PRO	0	0.058	0.025	34.849	-0.009	-0.009	0.000	0.000	0.000	0.000
112	A	744	ASP	-1	-0.882	-0.941	35.398	-0.099	-0.099	0.000	0.000	0.000	0.000
113	A	745	LYS	1	0.805	0.901	25.240	0.192	0.192	0.000	0.000	0.000	0.000
114	A	746	PHE	0	0.024	0.009	29.172	-0.022	-0.022	0.000	0.000	0.000	0.000
115	A	747	GLY	0	0.035	0.017	32.978	0.014	0.014	0.000	0.000	0.000	0.000
116	A	748	SER	0	-0.001	0.001	34.149	-0.009	-0.009	0.000	0.000	0.000	0.000
117	A	749	CYS	0	-0.012	-0.003	33.830	0.003	0.003	0.000	0.000	0.000	0.000
118	A	750	VAL	0	0.018	0.035	35.809	0.003	0.003	0.000	0.000	0.000	0.000
119	A	751	PRO	0	0.010	0.032	38.485	-0.008	-0.008	0.000	0.000	0.000	0.000
120	A	752	HIS	0	0.027	0.008	38.845	0.004	0.004	0.000	0.000	0.000	0.000
121	A	753	THR	0	-0.020	-0.023	41.665	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	754	THR	0	0.036	0.029	44.967	0.000	0.000	0.000	0.000	0.000	0.000
123	A	755	ARG	1	0.738	0.858	47.872	0.106	0.106	0.000	0.000	0.000	0.000
124	A	756	PRO	0	0.004	-0.008	50.250	0.000	0.000	0.000	0.000	0.000	0.000
125	A	757	LYS	1	0.811	0.912	50.739	0.078	0.078	0.000	0.000	0.000	0.000
126	A	758	ARG	1	0.872	0.914	50.782	0.093	0.093	0.000	0.000	0.000	0.000
127	A	759	ASP	-1	-0.887	-0.931	54.372	-0.069	-0.069	0.000	0.000	0.000	0.000
128	A	760	TYR	0	0.039	0.003	53.509	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	761	GLU	-1	-0.736	-0.801	50.100	-0.096	-0.096	0.000	0.000	0.000	0.000
130	A	762	VAL	0	-0.041	-0.024	48.037	0.004	0.004	0.000	0.000	0.000	0.000
131	A	763	ASP	-1	-0.827	-0.921	46.216	-0.109	-0.109	0.000	0.000	0.000	0.000
132	A	764	GLY	0	0.019	0.010	42.937	0.003	0.003	0.000	0.000	0.000	0.000
133	A	765	ARG	1	0.765	0.877	43.027	0.085	0.085	0.000	0.000	0.000	0.000
134	A	766	ASP	-1	-0.812	-0.893	44.089	-0.096	-0.096	0.000	0.000	0.000	0.000
135	A	767	TYR	0	-0.001	-0.024	43.224	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	768	HIS	0	0.011	0.008	38.898	0.009	0.009	0.000	0.000	0.000	0.000
137	A	769	PHE	0	-0.019	-0.033	43.781	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	770	VAL	0	-0.009	-0.010	43.188	0.004	0.004	0.000	0.000	0.000	0.000
139	A	771	THR	0	0.000	-0.010	46.445	0.000	0.000	0.000	0.000	0.000	0.000
140	A	772	SER	0	-0.020	-0.010	48.250	0.004	0.004	0.000	0.000	0.000	0.000
141	A	773	ARG	1	0.838	0.882	47.304	0.111	0.111	0.000	0.000	0.000	0.000
142	A	774	GLU	-1	-0.735	-0.841	46.581	-0.115	-0.115	0.000	0.000	0.000	0.000
143	A	775	GLN	0	-0.010	-0.008	41.958	0.001	0.001	0.000	0.000	0.000	0.000
144	A	776	MET	0	0.003	0.012	41.045	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	777	GLU	-1	-0.867	-0.943	41.793	-0.129	-0.129	0.000	0.000	0.000	0.000
146	A	778	LYS	1	0.830	0.904	41.592	0.113	0.113	0.000	0.000	0.000	0.000
147	A	779	ASP	-1	-0.799	-0.885	38.927	-0.157	-0.157	0.000	0.000	0.000	0.000
148	A	780	ILE	0	-0.050	-0.032	37.286	-0.012	-0.012	0.000	0.000	0.000	0.000
149	A	781	GLN	0	-0.059	-0.022	36.615	-0.011	-0.011	0.000	0.000	0.000	0.000
150	A	782	GLU	-1	-0.873	-0.928	35.886	-0.165	-0.165	0.000	0.000	0.000	0.000
151	A	783	HIS	0	-0.055	-0.022	31.597	-0.019	-0.019	0.000	0.000	0.000	0.000
152	A	784	LYS	1	0.809	0.894	32.302	0.147	0.147	0.000	0.000	0.000	0.000
153	A	785	PHE	0	-0.052	-0.028	34.005	0.000	0.000	0.000	0.000	0.000	0.000
154	A	786	ILE	0	0.026	0.015	29.262	-0.009	-0.009	0.000	0.000	0.000	0.000
155	A	787	GLU	-1	-0.755	-0.843	31.704	-0.253	-0.253	0.000	0.000	0.000	0.000
156	A	788	ALA	0	0.000	0.001	34.768	0.009	0.009	0.000	0.000	0.000	0.000
157	A	789	GLY	0	0.020	0.016	38.481	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	790	GLN	0	-0.010	-0.010	41.790	0.009	0.009	0.000	0.000	0.000	0.000
159	A	791	TYR	0	0.024	0.016	45.600	0.000	0.000	0.000	0.000	0.000	0.000
160	A	792	ASN	0	0.005	-0.002	48.084	0.001	0.001	0.000	0.000	0.000	0.000
161	A	793	ASN	0	0.000	-0.005	50.661	0.002	0.002	0.000	0.000	0.000	0.000
162	A	794	HIS	0	0.019	0.037	48.899	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	795	LEU	0	0.015	0.009	44.089	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	796	TYR	0	-0.002	-0.010	42.368	0.007	0.007	0.000	0.000	0.000	0.000
165	A	797	GLY	0	0.019	0.013	38.725	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	798	THR	0	0.022	0.019	33.620	0.013	0.013	0.000	0.000	0.000	0.000
167	A	799	SER	0	0.016	0.018	34.128	-0.017	-0.017	0.000	0.000	0.000	0.000
168	A	800	VAL	0	0.074	0.025	28.699	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	801	GLN	0	0.039	0.029	30.556	-0.019	-0.019	0.000	0.000	0.000	0.000
170	A	802	SER	0	-0.036	-0.042	32.517	0.007	0.007	0.000	0.000	0.000	0.000
171	A	803	VAL	0	0.022	-0.005	28.721	0.004	0.004	0.000	0.000	0.000	0.000
172	A	804	ARG	1	0.891	0.950	25.958	0.267	0.267	0.000	0.000	0.000	0.000
173	A	805	ALA	0	0.010	0.016	29.550	0.005	0.005	0.000	0.000	0.000	0.000
174	A	806	VAL	0	-0.031	-0.006	31.529	0.015	0.015	0.000	0.000	0.000	0.000
175	A	807	ALA	0	0.063	0.042	26.541	0.005	0.005	0.000	0.000	0.000	0.000
176	A	808	GLU	-1	-0.923	-0.988	27.923	-0.194	-0.194	0.000	0.000	0.000	0.000
177	A	809	LYS	1	0.792	0.889	29.395	0.155	0.155	0.000	0.000	0.000	0.000
178	A	810	GLY	0	-0.002	0.011	28.887	0.011	0.011	0.000	0.000	0.000	0.000
179	A	811	LYS	1	0.785	0.896	29.928	0.123	0.123	0.000	0.000	0.000	0.000
180	A	812	HIS	0	0.006	-0.017	24.547	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	813	CYS	0	-0.049	-0.016	29.124	0.018	0.018	0.000	0.000	0.000	0.000
182	A	814	ILE	0	0.028	0.031	30.070	-0.021	-0.021	0.000	0.000	0.000	0.000
183	A	815	LEU	0	-0.068	-0.042	29.163	0.009	0.009	0.000	0.000	0.000	0.000
184	A	816	ASP	-1	-0.801	-0.888	32.780	-0.192	-0.192	0.000	0.000	0.000	0.000
185	A	817	VAL	0	-0.056	-0.028	30.843	0.007	0.007	0.000	0.000	0.000	0.000
186	A	818	SER	0	-0.027	-0.040	32.842	-0.008	-0.008	0.000	0.000	0.000	0.000
187	A	819	GLY	0	0.054	0.009	28.705	-0.009	-0.009	0.000	0.000	0.000	0.000
188	A	820	ASN	0	-0.021	-0.024	27.723	-0.035	-0.035	0.000	0.000	0.000	0.000
189	A	821	ALA	0	0.000	0.006	28.492	-0.015	-0.015	0.000	0.000	0.000	0.000
190	A	822	ILE	0	-0.013	0.012	23.121	-0.011	-0.011	0.000	0.000	0.000	0.000
191	A	823	LYS	1	0.847	0.910	21.433	0.493	0.493	0.000	0.000	0.000	0.000
192	A	824	ARG	1	0.869	0.914	24.161	0.254	0.254	0.000	0.000	0.000	0.000
193	A	825	LEU	0	0.032	0.020	24.724	0.004	0.004	0.000	0.000	0.000	0.000
194	A	826	GLN	0	0.030	0.015	18.796	-0.064	-0.064	0.000	0.000	0.000	0.000
195	A	827	ILE	0	-0.040	-0.008	21.140	-0.025	-0.025	0.000	0.000	0.000	0.000
196	A	828	ALA	0	-0.036	-0.014	23.365	0.009	0.009	0.000	0.000	0.000	0.000
197	A	829	GLN	0	-0.026	-0.024	18.025	0.001	0.001	0.000	0.000	0.000	0.000
198	A	830	LEU	0	-0.031	0.001	21.647	0.018	0.018	0.000	0.000	0.000	0.000
199	A	831	TYR	0	0.028	0.001	15.739	0.011	0.011	0.000	0.000	0.000	0.000
200	A	832	PRO	0	0.001	0.019	20.770	0.014	0.014	0.000	0.000	0.000	0.000
201	A	833	ILE	0	0.015	0.017	21.484	-0.058	-0.058	0.000	0.000	0.000	0.000
202	A	834	SER	0	-0.013	-0.005	22.899	0.045	0.045	0.000	0.000	0.000	0.000
203	A	835	ILE	0	0.031	0.034	23.397	-0.035	-0.035	0.000	0.000	0.000	0.000
204	A	836	PHE	0	-0.010	-0.001	25.740	0.029	0.029	0.000	0.000	0.000	0.000
205	A	837	ILE	0	0.022	0.007	27.887	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	838	LYS	1	0.845	0.900	28.662	0.266	0.266	0.000	0.000	0.000	0.000
207	A	839	PRO	0	-0.058	-0.019	31.071	0.010	0.010	0.000	0.000	0.000	0.000
208	A	840	LYS	1	0.863	0.905	32.666	0.145	0.145	0.000	0.000	0.000	0.000
209	A	841	SER	0	-0.023	-0.021	35.084	0.003	0.003	0.000	0.000	0.000	0.000
210	A	842	MET	0	0.023	-0.008	38.468	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	843	GLU	-1	-0.875	-0.930	41.538	-0.099	-0.099	0.000	0.000	0.000	0.000
212	A	844	ASN	0	0.001	0.009	36.325	-0.008	-0.008	0.000	0.000	0.000	0.000
213	A	845	ILE	0	-0.002	-0.003	38.203	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	846	MET	0	-0.023	-0.010	40.554	0.003	0.003	0.000	0.000	0.000	0.000
215	A	847	GLU	-1	-0.933	-0.975	40.640	-0.107	-0.107	0.000	0.000	0.000	0.000
216	A	848	MET	0	0.012	0.016	35.107	0.005	0.005	0.000	0.000	0.000	0.000
217	A	849	ASN	0	-0.002	0.002	41.189	0.006	0.006	0.000	0.000	0.000	0.000
218	A	850	LYS	1	0.914	0.960	44.111	0.094	0.094	0.000	0.000	0.000	0.000
219	A	851	ARG	1	0.920	0.952	47.366	0.088	0.088	0.000	0.000	0.000	0.000
220	A	852	LEU	0	-0.074	-0.012	43.250	0.000	0.000	0.000	0.000	0.000	0.000
221	A	853	THR	0	0.063	0.006	47.734	0.001	0.001	0.000	0.000	0.000	0.000
222	A	854	ASP	-1	-0.799	-0.913	48.145	-0.097	-0.097	0.000	0.000	0.000	0.000
223	A	855	GLU	-1	-0.883	-0.929	47.694	-0.110	-0.110	0.000	0.000	0.000	0.000
224	A	856	GLN	0	0.018	0.024	46.541	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	857	ALA	0	0.057	0.047	43.715	-0.008	-0.008	0.000	0.000	0.000	0.000
226	A	858	ARG	1	0.911	0.948	42.628	0.103	0.103	0.000	0.000	0.000	0.000
227	A	859	LYS	1	0.874	0.924	42.525	0.107	0.107	0.000	0.000	0.000	0.000
228	A	860	THR	0	-0.045	-0.040	39.495	-0.008	-0.008	0.000	0.000	0.000	0.000
229	A	861	PHE	0	0.038	0.020	36.453	-0.009	-0.009	0.000	0.000	0.000	0.000
230	A	862	GLU	-1	-0.825	-0.883	37.559	-0.177	-0.177	0.000	0.000	0.000	0.000
231	A	863	ARG	1	0.885	0.938	37.669	0.149	0.149	0.000	0.000	0.000	0.000
232	A	864	ALA	0	0.018	0.016	34.309	-0.012	-0.012	0.000	0.000	0.000	0.000
233	A	865	VAL	0	0.028	0.017	33.225	-0.016	-0.016	0.000	0.000	0.000	0.000
234	A	866	ARG	1	0.821	0.882	33.000	0.170	0.170	0.000	0.000	0.000	0.000
235	A	867	LEU	0	0.015	0.020	31.291	-0.012	-0.012	0.000	0.000	0.000	0.000
236	A	868	GLU	-1	-0.760	-0.863	28.213	-0.298	-0.298	0.000	0.000	0.000	0.000
237	A	869	GLN	0	-0.067	-0.025	28.269	-0.012	-0.012	0.000	0.000	0.000	0.000
238	A	870	GLU	-1	-0.965	-0.976	29.180	-0.275	-0.275	0.000	0.000	0.000	0.000
239	A	871	PHE	0	-0.009	-0.013	27.093	-0.020	-0.020	0.000	0.000	0.000	0.000
240	A	872	THR	0	0.040	-0.003	22.899	-0.029	-0.029	0.000	0.000	0.000	0.000
241	A	873	GLU	-1	-0.914	-0.955	20.916	-0.573	-0.573	0.000	0.000	0.000	0.000
242	A	874	HIS	0	-0.023	0.004	20.418	-0.062	-0.062	0.000	0.000	0.000	0.000
243	A	875	PHE	0	-0.048	-0.025	22.540	0.019	0.019	0.000	0.000	0.000	0.000
244	A	876	THR	0	-0.053	-0.044	19.111	-0.045	-0.045	0.000	0.000	0.000	0.000
245	A	877	ALA	0	0.057	0.028	18.970	-0.037	-0.037	0.000	0.000	0.000	0.000
246	A	878	ILE	0	-0.036	-0.021	21.559	0.023	0.023	0.000	0.000	0.000	0.000
247	A	879	VAL	0	0.017	0.026	24.646	0.002	0.002	0.000	0.000	0.000	0.000
248	A	880	GLN	0	-0.032	-0.033	27.353	0.016	0.016	0.000	0.000	0.000	0.000
249	A	881	GLY	0	0.062	0.031	30.168	0.002	0.002	0.000	0.000	0.000	0.000
250	A	882	ASP	-1	-0.845	-0.901	32.980	-0.133	-0.133	0.000	0.000	0.000	0.000
251	A	883	THR	0	-0.027	-0.019	36.004	0.008	0.008	0.000	0.000	0.000	0.000
252	A	884	LEU	0	0.050	0.012	35.809	-0.008	-0.008	0.000	0.000	0.000	0.000
253	A	885	GLU	-1	-0.822	-0.910	35.355	-0.120	-0.120	0.000	0.000	0.000	0.000
254	A	886	ASP	-1	-0.861	-0.906	31.925	-0.157	-0.157	0.000	0.000	0.000	0.000
255	A	887	ILE	0	0.016	0.005	31.162	-0.010	-0.010	0.000	0.000	0.000	0.000
256	A	888	TYR	0	-0.017	-0.040	30.610	-0.020	-0.020	0.000	0.000	0.000	0.000
257	A	889	ASN	0	-0.029	-0.040	30.821	-0.007	-0.007	0.000	0.000	0.000	0.000
258	A	890	GLN	0	-0.038	-0.035	27.054	-0.027	-0.027	0.000	0.000	0.000	0.000
259	A	891	VAL	0	-0.005	-0.013	26.165	-0.020	-0.020	0.000	0.000	0.000	0.000
260	A	892	LYS	1	0.794	0.907	26.708	0.115	0.115	0.000	0.000	0.000	0.000
261	A	893	GLN	0	-0.060	-0.028	22.389	0.017	0.017	0.000	0.000	0.000	0.000
262	A	894	ILE	0	0.021	0.006	21.229	-0.014	-0.014	0.000	0.000	0.000	0.000
263	A	895	ILE	0	-0.039	-0.035	21.984	-0.036	-0.036	0.000	0.000	0.000	0.000
264	A	896	GLU	-1	-0.822	-0.892	23.320	-0.191	-0.191	0.000	0.000	0.000	0.000
265	A	897	GLU	-1	-0.852	-0.912	18.913	-0.306	-0.306	0.000	0.000	0.000	0.000
266	A	898	GLN	0	-0.028	-0.001	16.407	-0.082	-0.082	0.000	0.000	0.000	0.000
267	A	899	SER	0	-0.071	-0.039	19.680	-0.019	-0.019	0.000	0.000	0.000	0.000
268	A	900	GLY	0	0.031	0.030	18.740	0.029	0.029	0.000	0.000	0.000	0.000
269	A	901	PRO	0	0.000	-0.007	18.164	-0.041	-0.041	0.000	0.000	0.000	0.000
270	A	902	TYR	0	-0.061	-0.057	13.096	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	903	ILE	0	-0.001	0.008	13.961	0.009	0.009	0.000	0.000	0.000	0.000
272	A	904	TRP	0	0.042	0.022	5.717	-0.266	-0.266	0.000	0.000	0.000	0.000
273	A	905	VAL	0	-0.010	0.005	11.634	0.178	0.178	0.000	0.000	0.000	0.000
274	A	906	PRO	0	0.003	-0.005	11.527	-0.261	-0.261	0.000	0.000	0.000	0.000
275	A	907	ALA	0	-0.028	-0.013	9.050	0.095	0.095	0.000	0.000	0.000	0.000
276	A	908	LYS	1	0.873	0.954	11.003	1.026	1.026	0.000	0.000	0.000	0.000

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