FMO DATABASE

FMODB ID: 52N3Z

Calculation Name: 3DYJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3DYJ

Chain ID: A

ChEMBL ID:

UniProt ID: P26039

Base Structure: X-ray

Registration Date: 2023-06-22

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	317
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3792352.593302
FMO2-HF: Nuclear repulsion	3674387.087281
FMO2-HF: Total energy	-117965.506021
FMO2-MP2: Total energy	-118308.043321

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:1975:THR)

Summations of interaction energy for fragment #1(A:1975:THR)

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.
-2.87	2.784	2.183	-2.158	-5.675	0.001

Interaction energy analysis for fragmet #1(A:1975:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.065 / q_NPA : 0.015

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	1977	ALA	0	0.063	0.032	3.433	-2.321	-0.468	0.012	-0.770	-1.096	0.002
4	A	1978	CYS	0	-0.003	0.005	2.580	-1.375	0.000	0.652	-0.612	-1.414	-0.003
5	A	1979	ILE	0	-0.008	0.005	2.889	0.060	0.808	0.188	-0.188	-0.748	-0.001
6	A	1980	THR	0	-0.006	-0.004	5.880	0.539	0.539	0.000	0.000	0.000	0.000
7	A	1981	ALA	0	0.001	-0.002	7.353	0.204	0.204	0.000	0.000	0.000	0.000
8	A	1982	ALA	0	0.012	0.012	8.135	0.160	0.160	0.000	0.000	0.000	0.000
9	A	1983	SER	0	-0.033	-0.013	9.999	0.149	0.149	0.000	0.000	0.000	0.000
10	A	1984	ALA	0	0.029	0.011	11.967	0.074	0.074	0.000	0.000	0.000	0.000
11	A	1985	VAL	0	0.006	-0.006	12.441	0.052	0.052	0.000	0.000	0.000	0.000
12	A	1986	SER	0	-0.023	-0.006	14.081	0.058	0.058	0.000	0.000	0.000	0.000
13	A	1987	GLY	0	0.023	0.017	16.073	0.033	0.033	0.000	0.000	0.000	0.000
14	A	1988	ILE	0	-0.004	-0.009	16.152	0.026	0.026	0.000	0.000	0.000	0.000
15	A	1989	ILE	0	0.011	-0.001	16.984	0.021	0.021	0.000	0.000	0.000	0.000
16	A	1990	ALA	0	0.011	0.009	20.136	0.018	0.018	0.000	0.000	0.000	0.000
17	A	1991	ASP	-1	-0.910	-0.962	21.995	-0.099	-0.099	0.000	0.000	0.000	0.000
18	A	1992	LEU	0	-0.029	-0.015	21.623	0.014	0.014	0.000	0.000	0.000	0.000
19	A	1993	ASP	-1	-0.793	-0.878	23.978	-0.107	-0.107	0.000	0.000	0.000	0.000
20	A	1994	THR	0	-0.027	-0.007	26.375	0.010	0.010	0.000	0.000	0.000	0.000
21	A	1995	THR	0	-0.025	-0.015	27.764	0.008	0.008	0.000	0.000	0.000	0.000
22	A	1996	ILE	0	0.027	0.012	27.076	0.007	0.007	0.000	0.000	0.000	0.000
23	A	1997	MET	0	-0.031	0.006	30.509	0.005	0.005	0.000	0.000	0.000	0.000
24	A	1998	PHE	0	-0.003	0.002	31.907	0.004	0.004	0.000	0.000	0.000	0.000
25	A	1999	ALA	0	0.018	0.006	33.638	0.004	0.004	0.000	0.000	0.000	0.000
26	A	2000	THR	0	-0.045	-0.048	33.673	0.004	0.004	0.000	0.000	0.000	0.000
27	A	2001	ALA	0	-0.071	-0.024	36.315	0.003	0.003	0.000	0.000	0.000	0.000
28	A	2002	GLY	0	0.004	0.012	38.616	0.003	0.003	0.000	0.000	0.000	0.000
29	A	2003	THR	0	-0.091	-0.061	37.582	0.001	0.001	0.000	0.000	0.000	0.000
30	A	2004	LEU	0	-0.011	0.020	33.168	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	2005	ASN	0	-0.032	-0.011	37.017	0.001	0.001	0.000	0.000	0.000	0.000
32	A	2006	ARG	1	0.927	0.967	37.916	0.032	0.032	0.000	0.000	0.000	0.000
33	A	2007	GLU	-1	-0.908	-0.947	36.349	-0.043	-0.043	0.000	0.000	0.000	0.000
34	A	2008	GLY	0	-0.016	-0.018	39.501	0.002	0.002	0.000	0.000	0.000	0.000
35	A	2009	ALA	0	-0.081	-0.059	42.940	0.000	0.000	0.000	0.000	0.000	0.000
36	A	2010	GLU	-1	-0.842	-0.912	36.870	-0.039	-0.039	0.000	0.000	0.000	0.000
37	A	2011	THR	0	-0.033	-0.018	39.855	0.000	0.000	0.000	0.000	0.000	0.000
38	A	2012	PHE	0	0.060	0.012	32.564	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	2013	ALA	0	-0.012	-0.012	35.957	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	2014	ASP	-1	-0.873	-0.930	36.971	-0.031	-0.031	0.000	0.000	0.000	0.000
41	A	2015	HIS	0	-0.030	-0.020	32.159	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	2016	ARG	1	0.789	0.881	31.528	0.028	0.028	0.000	0.000	0.000	0.000
43	A	2017	GLU	-1	-0.842	-0.938	31.381	-0.033	-0.033	0.000	0.000	0.000	0.000
44	A	2018	GLY	0	-0.024	-0.004	28.966	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	2019	ILE	0	0.050	0.039	27.041	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	2020	LEU	0	-0.008	-0.004	26.373	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	2021	LYS	1	0.909	0.951	25.912	0.036	0.036	0.000	0.000	0.000	0.000
48	A	2022	THR	0	-0.035	-0.033	21.796	0.000	0.000	0.000	0.000	0.000	0.000
49	A	2023	ALA	0	0.055	0.030	21.934	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	2024	LYS	1	0.927	0.951	22.235	0.037	0.037	0.000	0.000	0.000	0.000
51	A	2025	VAL	0	-0.021	0.001	18.992	0.003	0.003	0.000	0.000	0.000	0.000
52	A	2026	LEU	0	0.067	0.043	16.308	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	2027	VAL	0	-0.035	-0.015	17.704	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	2028	GLU	-1	-0.923	-0.962	18.849	-0.030	-0.030	0.000	0.000	0.000	0.000
55	A	2029	ASP	-1	-0.809	-0.916	14.256	-0.108	-0.108	0.000	0.000	0.000	0.000
56	A	2030	THR	0	-0.049	-0.018	13.667	-0.026	-0.026	0.000	0.000	0.000	0.000
57	A	2031	LYS	1	0.907	0.965	14.435	0.023	0.023	0.000	0.000	0.000	0.000
58	A	2032	VAL	0	0.015	0.002	12.061	0.013	0.013	0.000	0.000	0.000	0.000
59	A	2033	LEU	0	0.021	0.008	8.590	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	2034	VAL	0	-0.032	-0.020	10.402	0.010	0.010	0.000	0.000	0.000	0.000
61	A	2035	GLN	0	-0.095	-0.061	12.704	0.022	0.022	0.000	0.000	0.000	0.000
62	A	2036	ASN	0	-0.045	-0.029	9.467	0.059	0.059	0.000	0.000	0.000	0.000
63	A	2037	ALA	0	0.032	0.039	7.705	-0.038	-0.038	0.000	0.000	0.000	0.000
64	A	2038	ALA	0	-0.012	0.000	7.945	0.090	0.090	0.000	0.000	0.000	0.000
65	A	2039	GLY	0	0.040	0.005	9.717	-0.036	-0.036	0.000	0.000	0.000	0.000
66	A	2040	SER	0	-0.047	-0.029	8.269	-0.026	-0.026	0.000	0.000	0.000	0.000
67	A	2041	GLN	0	0.072	0.035	3.699	-0.066	0.169	0.000	-0.024	-0.210	0.000
68	A	2042	GLU	-1	-0.908	-0.955	5.221	0.774	0.774	0.000	0.000	0.000	0.000
69	A	2043	LYS	1	0.980	0.984	7.806	-0.145	-0.145	0.000	0.000	0.000	0.000
70	A	2044	LEU	0	0.003	0.030	3.767	-0.305	-0.088	0.001	-0.037	-0.181	0.000
71	A	2045	ALA	0	-0.034	-0.032	4.471	-0.386	-0.311	-0.001	-0.008	-0.066	0.000
72	A	2046	GLN	0	-0.032	-0.023	5.165	-0.175	-0.170	-0.001	0.000	-0.003	0.000
73	A	2047	ALA	0	0.012	0.008	8.348	-0.048	-0.048	0.000	0.000	0.000	0.000
74	A	2048	ALA	0	0.019	0.009	5.854	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	2049	GLN	0	0.037	0.027	7.797	0.060	0.060	0.000	0.000	0.000	0.000
76	A	2050	SER	0	-0.024	-0.023	9.805	0.017	0.017	0.000	0.000	0.000	0.000
77	A	2051	SER	0	0.006	0.010	10.599	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	2052	VAL	0	0.036	0.016	10.573	0.016	0.016	0.000	0.000	0.000	0.000
79	A	2053	ALA	0	-0.012	0.008	13.176	0.024	0.024	0.000	0.000	0.000	0.000
80	A	2054	THR	0	-0.083	-0.056	15.749	0.018	0.018	0.000	0.000	0.000	0.000
81	A	2055	ILE	0	-0.001	-0.003	15.366	0.014	0.014	0.000	0.000	0.000	0.000
82	A	2056	THR	0	0.018	0.007	16.408	0.005	0.005	0.000	0.000	0.000	0.000
83	A	2057	ARG	1	0.958	0.988	18.896	0.092	0.092	0.000	0.000	0.000	0.000
84	A	2058	LEU	0	-0.043	-0.021	20.873	0.010	0.010	0.000	0.000	0.000	0.000
85	A	2059	ALA	0	0.053	0.023	21.091	0.008	0.008	0.000	0.000	0.000	0.000
86	A	2060	ASP	-1	-0.876	-0.941	22.908	-0.097	-0.097	0.000	0.000	0.000	0.000
87	A	2061	VAL	0	-0.063	-0.046	25.083	0.008	0.008	0.000	0.000	0.000	0.000
88	A	2062	VAL	0	0.006	0.001	25.887	0.006	0.006	0.000	0.000	0.000	0.000
89	A	2063	LYS	1	0.888	0.963	24.920	0.100	0.100	0.000	0.000	0.000	0.000
90	A	2064	LEU	0	-0.014	0.001	28.891	0.004	0.004	0.000	0.000	0.000	0.000
91	A	2065	GLY	0	0.038	0.016	30.727	0.004	0.004	0.000	0.000	0.000	0.000
92	A	2066	ALA	0	0.009	0.006	31.470	0.004	0.004	0.000	0.000	0.000	0.000
93	A	2067	ALA	0	0.052	0.020	33.190	0.003	0.003	0.000	0.000	0.000	0.000
94	A	2068	SER	0	-0.075	-0.034	35.227	0.004	0.004	0.000	0.000	0.000	0.000
95	A	2069	LEU	0	-0.032	-0.037	35.431	0.003	0.003	0.000	0.000	0.000	0.000
96	A	2070	GLY	0	0.020	0.029	38.577	0.002	0.002	0.000	0.000	0.000	0.000
97	A	2071	ALA	0	-0.006	-0.009	39.888	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	2072	GLU	-1	-0.984	-0.991	40.888	-0.033	-0.033	0.000	0.000	0.000	0.000
99	A	2073	ASP	-1	-0.842	-0.911	39.968	-0.035	-0.035	0.000	0.000	0.000	0.000
100	A	2074	PRO	0	0.036	0.023	37.958	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	2075	GLU	-1	-0.951	-0.987	36.568	-0.038	-0.038	0.000	0.000	0.000	0.000
102	A	2076	THR	0	-0.027	-0.026	35.879	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	2077	GLN	0	-0.058	-0.034	34.378	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	2078	VAL	0	0.003	0.000	31.577	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	2079	VAL	0	-0.020	-0.006	30.980	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	2080	LEU	0	-0.011	-0.005	29.866	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	2081	ILE	0	-0.001	-0.005	27.099	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	2082	ASN	0	-0.012	-0.018	26.282	-0.014	-0.014	0.000	0.000	0.000	0.000
109	A	2083	ALA	0	0.035	0.038	25.569	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	2084	VAL	0	-0.030	-0.021	22.378	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	2085	LYS	1	0.863	0.909	21.898	0.094	0.094	0.000	0.000	0.000	0.000
112	A	2086	ASP	-1	-0.897	-0.948	20.782	-0.100	-0.100	0.000	0.000	0.000	0.000
113	A	2087	VAL	0	-0.071	-0.041	19.110	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	2088	ALA	0	-0.001	-0.001	17.472	-0.017	-0.017	0.000	0.000	0.000	0.000
115	A	2089	LYN	0	0.005	-0.002	15.986	-0.035	-0.035	0.000	0.000	0.000	0.000
116	A	2090	ALA	0	0.032	0.029	15.658	-0.015	-0.015	0.000	0.000	0.000	0.000
117	A	2091	LEU	0	-0.016	-0.016	12.257	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	2092	GLY	0	0.002	0.002	11.679	-0.057	-0.057	0.000	0.000	0.000	0.000
119	A	2093	ASP	-1	-0.901	-0.954	10.780	-0.215	-0.215	0.000	0.000	0.000	0.000
120	A	2094	LEU	0	-0.026	-0.010	11.506	0.030	0.030	0.000	0.000	0.000	0.000
121	A	2095	ILE	0	-0.024	-0.026	6.387	-0.039	-0.039	0.000	0.000	0.000	0.000
122	A	2096	SER	0	-0.022	-0.007	6.793	-0.081	-0.081	0.000	0.000	0.000	0.000
123	A	2097	ALA	0	0.027	0.004	7.644	0.196	0.196	0.000	0.000	0.000	0.000
124	A	2098	THR	0	-0.054	-0.025	6.457	0.070	0.070	0.000	0.000	0.000	0.000
125	A	2099	LYS	1	0.935	0.964	2.293	-0.261	0.692	1.334	-0.508	-1.779	0.003
126	A	2100	ALA	0	-0.052	-0.022	4.870	0.893	0.953	-0.001	-0.001	-0.057	0.000
127	A	2101	ALA	0	-0.018	-0.011	7.481	0.079	0.079	0.000	0.000	0.000	0.000
128	A	2102	ALA	0	-0.010	-0.002	4.511	-0.315	-0.182	-0.001	-0.010	-0.121	0.000
129	A	2103	GLY	0	-0.055	-0.015	6.452	0.206	0.206	0.000	0.000	0.000	0.000
130	A	2104	LYS	1	0.883	0.965	8.922	-0.697	-0.697	0.000	0.000	0.000	0.000
131	A	2105	VAL	0	0.031	0.000	11.689	-0.057	-0.057	0.000	0.000	0.000	0.000
132	A	2106	GLY	0	-0.051	-0.034	15.253	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	2107	ASP	-1	-0.888	-0.938	18.025	0.110	0.110	0.000	0.000	0.000	0.000
134	A	2108	ASP	-1	-0.887	-0.950	13.998	0.342	0.342	0.000	0.000	0.000	0.000
135	A	2109	PRO	0	0.032	0.002	16.053	-0.015	-0.015	0.000	0.000	0.000	0.000
136	A	2110	ALA	0	0.047	0.026	11.251	-0.033	-0.033	0.000	0.000	0.000	0.000
137	A	2111	VAL	0	0.010	0.007	13.196	-0.030	-0.030	0.000	0.000	0.000	0.000
138	A	2112	TRP	0	-0.033	-0.012	14.723	-0.042	-0.042	0.000	0.000	0.000	0.000
139	A	2113	GLN	0	-0.002	-0.012	13.743	-0.009	-0.009	0.000	0.000	0.000	0.000
140	A	2114	LEU	0	0.013	0.026	11.002	-0.036	-0.036	0.000	0.000	0.000	0.000
141	A	2115	LYS	1	0.932	0.962	13.811	-0.106	-0.106	0.000	0.000	0.000	0.000
142	A	2116	ASN	0	-0.041	-0.031	17.280	-0.027	-0.027	0.000	0.000	0.000	0.000
143	A	2117	SER	0	0.062	0.043	13.639	-0.018	-0.018	0.000	0.000	0.000	0.000
144	A	2118	ALA	0	0.038	0.022	15.247	-0.018	-0.018	0.000	0.000	0.000	0.000
145	A	2119	LYS	1	0.956	0.977	16.663	0.003	0.003	0.000	0.000	0.000	0.000
146	A	2120	VAL	0	0.032	0.021	18.741	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	2121	MET	0	0.024	0.032	16.094	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	2122	VAL	0	-0.003	-0.011	18.717	0.001	0.001	0.000	0.000	0.000	0.000
149	A	2123	THR	0	-0.039	-0.014	21.473	0.006	0.006	0.000	0.000	0.000	0.000
150	A	2124	ASN	0	0.019	0.004	21.094	0.003	0.003	0.000	0.000	0.000	0.000
151	A	2125	VAL	0	0.022	0.019	20.316	0.002	0.002	0.000	0.000	0.000	0.000
152	A	2126	THR	0	-0.066	-0.055	23.231	0.006	0.006	0.000	0.000	0.000	0.000
153	A	2127	SER	0	-0.006	0.009	26.242	0.005	0.005	0.000	0.000	0.000	0.000
154	A	2128	LEU	0	0.074	0.039	24.448	0.003	0.003	0.000	0.000	0.000	0.000
155	A	2129	LEU	0	-0.055	-0.029	26.190	0.004	0.004	0.000	0.000	0.000	0.000
156	A	2130	LYS	1	0.939	0.975	29.151	0.031	0.031	0.000	0.000	0.000	0.000
157	A	2131	THR	0	0.026	0.012	30.415	0.003	0.003	0.000	0.000	0.000	0.000
158	A	2132	VAL	0	-0.015	-0.008	29.551	0.002	0.002	0.000	0.000	0.000	0.000
159	A	2133	LYS	1	0.879	0.940	32.517	0.027	0.027	0.000	0.000	0.000	0.000
160	A	2134	ALA	0	-0.007	0.001	35.192	0.002	0.002	0.000	0.000	0.000	0.000
161	A	2135	VAL	0	0.055	0.031	34.275	0.002	0.002	0.000	0.000	0.000	0.000
162	A	2136	GLU	-1	-0.820	-0.893	36.417	-0.030	-0.030	0.000	0.000	0.000	0.000
163	A	2137	ASP	-1	-0.909	-0.948	38.393	-0.023	-0.023	0.000	0.000	0.000	0.000
164	A	2138	GLU	-1	-0.891	-0.969	40.433	-0.023	-0.023	0.000	0.000	0.000	0.000
165	A	2139	ALA	0	-0.016	0.001	40.402	0.001	0.001	0.000	0.000	0.000	0.000
166	A	2140	THR	0	-0.037	-0.026	42.145	0.002	0.002	0.000	0.000	0.000	0.000
167	A	2141	LYS	1	0.873	0.944	44.512	0.024	0.024	0.000	0.000	0.000	0.000
168	A	2142	GLY	0	0.003	-0.011	46.716	0.001	0.001	0.000	0.000	0.000	0.000
169	A	2143	THR	0	0.014	-0.002	46.732	0.001	0.001	0.000	0.000	0.000	0.000
170	A	2144	ARG	1	0.932	0.970	43.756	0.022	0.022	0.000	0.000	0.000	0.000
171	A	2145	ALA	0	-0.022	0.003	49.058	0.001	0.001	0.000	0.000	0.000	0.000
172	A	2146	LEU	0	-0.029	-0.036	52.033	0.001	0.001	0.000	0.000	0.000	0.000
173	A	2147	GLU	-1	-0.886	-0.948	48.825	-0.016	-0.016	0.000	0.000	0.000	0.000
174	A	2148	ALA	0	0.033	0.018	52.956	0.001	0.001	0.000	0.000	0.000	0.000
175	A	2149	THR	0	-0.077	-0.040	54.686	0.001	0.001	0.000	0.000	0.000	0.000
176	A	2150	THR	0	-0.043	-0.013	55.782	0.001	0.001	0.000	0.000	0.000	0.000
177	A	2151	GLU	-1	-0.869	-0.940	56.415	-0.010	-0.010	0.000	0.000	0.000	0.000
178	A	2152	HIS	0	-0.034	-0.024	58.460	0.000	0.000	0.000	0.000	0.000	0.000
179	A	2153	ILE	0	0.018	0.001	60.874	0.000	0.000	0.000	0.000	0.000	0.000
180	A	2154	ARG	1	0.956	0.980	57.137	0.012	0.012	0.000	0.000	0.000	0.000
181	A	2155	GLN	0	-0.017	-0.005	60.452	0.000	0.000	0.000	0.000	0.000	0.000
182	A	2156	GLU	-1	-0.883	-0.950	64.408	-0.008	-0.008	0.000	0.000	0.000	0.000
183	A	2157	LEU	0	-0.020	-0.007	65.820	0.000	0.000	0.000	0.000	0.000	0.000
184	A	2158	ALA	0	0.005	-0.003	66.454	0.000	0.000	0.000	0.000	0.000	0.000
185	A	2159	VAL	0	0.024	0.018	68.383	0.000	0.000	0.000	0.000	0.000	0.000
186	A	2160	PHE	0	-0.063	-0.017	70.699	0.000	0.000	0.000	0.000	0.000	0.000
187	A	2161	CYS	0	-0.046	-0.032	71.077	0.000	0.000	0.000	0.000	0.000	0.000
188	A	2162	SER	0	-0.050	-0.019	72.425	0.000	0.000	0.000	0.000	0.000	0.000
189	A	2163	PRO	0	-0.009	-0.027	74.116	0.000	0.000	0.000	0.000	0.000	0.000
190	A	2164	GLU	-1	-0.985	-0.966	75.028	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	2165	PRO	0	-0.014	-0.016	77.958	0.000	0.000	0.000	0.000	0.000	0.000
192	A	2166	PRO	0	0.002	0.014	77.772	0.000	0.000	0.000	0.000	0.000	0.000
193	A	2167	ALA	0	0.004	-0.005	77.229	0.000	0.000	0.000	0.000	0.000	0.000
194	A	2168	LYS	1	0.856	0.940	79.217	0.006	0.006	0.000	0.000	0.000	0.000
195	A	2169	THR	0	0.028	0.025	81.420	0.000	0.000	0.000	0.000	0.000	0.000
196	A	2170	SER	0	-0.049	-0.043	79.852	0.000	0.000	0.000	0.000	0.000	0.000
197	A	2171	THR	0	0.054	0.033	82.919	0.000	0.000	0.000	0.000	0.000	0.000
198	A	2172	PRO	0	0.119	0.044	82.408	0.000	0.000	0.000	0.000	0.000	0.000
199	A	2173	GLU	-1	-0.923	-0.977	81.994	-0.007	-0.007	0.000	0.000	0.000	0.000
200	A	2174	ASP	-1	-0.959	-0.988	78.184	-0.008	-0.008	0.000	0.000	0.000	0.000
201	A	2175	PHE	0	0.067	0.042	76.254	0.000	0.000	0.000	0.000	0.000	0.000
202	A	2176	ILE	0	0.021	0.009	77.116	0.000	0.000	0.000	0.000	0.000	0.000
203	A	2177	ARG	1	0.901	0.957	76.006	0.007	0.007	0.000	0.000	0.000	0.000
204	A	2178	MET	0	0.021	0.013	73.419	0.000	0.000	0.000	0.000	0.000	0.000
205	A	2179	THR	0	-0.005	-0.011	72.452	0.000	0.000	0.000	0.000	0.000	0.000
206	A	2180	LYS	1	0.898	0.945	72.528	0.008	0.008	0.000	0.000	0.000	0.000
207	A	2181	GLY	0	0.009	0.014	70.608	0.000	0.000	0.000	0.000	0.000	0.000
208	A	2182	ILE	0	0.044	0.019	67.616	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	2183	THR	0	0.010	0.012	67.312	0.000	0.000	0.000	0.000	0.000	0.000
210	A	2184	MET	0	-0.026	-0.015	67.277	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	2185	ALA	0	0.026	0.006	63.927	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	2186	THR	0	0.027	0.016	62.614	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	2187	ALA	0	-0.025	-0.012	62.407	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	2188	LYS	1	0.924	0.970	57.748	0.015	0.015	0.000	0.000	0.000	0.000
215	A	2189	ALA	0	0.053	0.027	58.249	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	2190	VAL	0	0.015	0.004	57.490	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	2191	ALA	0	-0.005	0.009	57.643	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	2192	ALA	0	-0.015	0.000	54.334	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	2193	GLY	0	0.034	0.013	53.127	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	2194	ASN	0	-0.065	-0.060	52.856	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	2195	SER	0	-0.055	-0.030	52.396	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	2196	CYS	0	-0.040	-0.016	47.928	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	2197	ARG	1	0.969	1.007	48.063	0.022	0.022	0.000	0.000	0.000	0.000
224	A	2198	GLN	0	0.107	0.050	45.462	0.002	0.002	0.000	0.000	0.000	0.000
225	A	2199	GLU	-1	-0.830	-0.922	48.787	-0.019	-0.019	0.000	0.000	0.000	0.000
226	A	2200	ASP	-1	-0.863	-0.940	51.304	-0.018	-0.018	0.000	0.000	0.000	0.000
227	A	2201	VAL	0	-0.009	0.007	50.608	0.001	0.001	0.000	0.000	0.000	0.000
228	A	2202	ILE	0	0.051	0.035	49.607	0.001	0.001	0.000	0.000	0.000	0.000
229	A	2203	ALA	0	-0.059	-0.031	53.618	0.001	0.001	0.000	0.000	0.000	0.000
230	A	2204	THR	0	-0.011	-0.013	56.068	0.001	0.001	0.000	0.000	0.000	0.000
231	A	2205	ALA	0	-0.016	0.012	55.052	0.001	0.001	0.000	0.000	0.000	0.000
232	A	2206	ASN	0	-0.008	-0.012	56.604	0.001	0.001	0.000	0.000	0.000	0.000
233	A	2207	LEU	0	-0.023	-0.004	59.466	0.001	0.001	0.000	0.000	0.000	0.000
234	A	2208	SER	0	0.026	0.009	60.140	0.001	0.001	0.000	0.000	0.000	0.000
235	A	2209	ARG	1	0.939	1.000	56.938	0.012	0.012	0.000	0.000	0.000	0.000
236	A	2210	ARG	1	0.848	0.920	62.542	0.010	0.010	0.000	0.000	0.000	0.000
237	A	2211	ALA	0	-0.002	-0.007	65.305	0.000	0.000	0.000	0.000	0.000	0.000
238	A	2212	ILE	0	0.016	0.013	64.418	0.000	0.000	0.000	0.000	0.000	0.000
239	A	2213	ALA	0	0.011	0.010	66.548	0.000	0.000	0.000	0.000	0.000	0.000
240	A	2214	ASP	-1	-0.849	-0.925	68.261	-0.009	-0.009	0.000	0.000	0.000	0.000
241	A	2215	MET	0	-0.070	-0.022	69.835	0.000	0.000	0.000	0.000	0.000	0.000
242	A	2216	LEU	0	0.020	-0.002	68.353	0.000	0.000	0.000	0.000	0.000	0.000
243	A	2217	ARG	1	0.916	0.959	68.383	0.008	0.008	0.000	0.000	0.000	0.000
244	A	2218	ALA	0	0.066	0.036	74.103	0.000	0.000	0.000	0.000	0.000	0.000
245	A	2219	CYS	0	-0.064	-0.008	75.238	0.000	0.000	0.000	0.000	0.000	0.000
246	A	2220	LYS	1	0.898	0.958	75.190	0.006	0.006	0.000	0.000	0.000	0.000
247	A	2221	GLU	-1	-0.900	-0.961	77.772	-0.006	-0.006	0.000	0.000	0.000	0.000
248	A	2222	ALA	0	-0.012	-0.004	80.048	0.000	0.000	0.000	0.000	0.000	0.000
249	A	2223	ALA	0	0.007	-0.001	80.595	0.000	0.000	0.000	0.000	0.000	0.000
250	A	2224	PHE	0	-0.025	-0.029	79.867	0.000	0.000	0.000	0.000	0.000	0.000
251	A	2225	HIS	0	0.031	0.037	83.687	0.000	0.000	0.000	0.000	0.000	0.000
252	A	2226	PRO	0	-0.017	-0.023	86.350	0.000	0.000	0.000	0.000	0.000	0.000
253	A	2227	GLU	-1	-0.974	-0.991	89.820	-0.005	-0.005	0.000	0.000	0.000	0.000
254	A	2228	VAL	0	-0.025	0.020	85.263	0.000	0.000	0.000	0.000	0.000	0.000
255	A	2229	ALA	0	0.018	0.008	88.617	0.000	0.000	0.000	0.000	0.000	0.000
256	A	2230	PRO	0	0.000	-0.030	87.091	0.000	0.000	0.000	0.000	0.000	0.000
257	A	2231	ASP	-1	-0.876	-0.939	85.778	-0.006	-0.006	0.000	0.000	0.000	0.000
258	A	2232	VAL	0	0.041	0.028	84.923	0.000	0.000	0.000	0.000	0.000	0.000
259	A	2233	ARG	1	0.886	0.932	82.284	0.005	0.005	0.000	0.000	0.000	0.000
260	A	2234	LEU	0	-0.026	-0.002	80.731	0.000	0.000	0.000	0.000	0.000	0.000
261	A	2235	ARG	1	0.904	0.960	80.045	0.007	0.007	0.000	0.000	0.000	0.000
262	A	2236	ALA	0	0.015	0.002	78.906	0.000	0.000	0.000	0.000	0.000	0.000
263	A	2237	LEU	0	0.018	-0.001	76.950	0.000	0.000	0.000	0.000	0.000	0.000
264	A	2238	HIS	0	-0.011	0.001	74.856	0.000	0.000	0.000	0.000	0.000	0.000
265	A	2239	TYR	0	0.067	0.003	74.345	0.000	0.000	0.000	0.000	0.000	0.000
266	A	2240	GLY	0	0.029	0.026	73.214	0.000	0.000	0.000	0.000	0.000	0.000
267	A	2241	ARG	1	0.949	0.972	69.459	0.007	0.007	0.000	0.000	0.000	0.000
268	A	2242	GLU	-1	-0.966	-0.968	69.411	-0.009	-0.009	0.000	0.000	0.000	0.000
269	A	2243	CYS	0	-0.054	-0.023	68.969	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	2244	ALA	0	0.016	0.000	66.829	0.000	0.000	0.000	0.000	0.000	0.000
271	A	2245	ASN	0	-0.014	-0.014	65.004	0.000	0.000	0.000	0.000	0.000	0.000
272	A	2246	GLY	0	0.083	0.047	64.012	0.000	0.000	0.000	0.000	0.000	0.000
273	A	2247	TYR	0	-0.050	-0.062	61.538	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	2248	LEU	0	-0.032	-0.016	60.024	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	2249	GLU	-1	-0.903	-0.943	59.364	-0.011	-0.011	0.000	0.000	0.000	0.000
276	A	2250	LEU	0	-0.057	-0.024	58.990	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	2251	LEU	0	-0.041	-0.036	57.104	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	2252	ASP	-1	-0.849	-0.922	55.096	-0.014	-0.014	0.000	0.000	0.000	0.000
279	A	2253	HIS	0	-0.061	-0.044	54.032	0.000	0.000	0.000	0.000	0.000	0.000
280	A	2254	VAL	0	-0.028	-0.012	53.175	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	2255	LEU	0	0.013	0.000	50.498	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	2256	LEU	0	-0.007	-0.001	49.408	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	2257	THR	0	-0.055	-0.043	49.109	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	2258	LEU	0	-0.060	-0.042	47.754	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	2259	GLN	0	-0.026	-0.005	44.929	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	2260	LYS	1	0.934	0.988	44.355	0.021	0.021	0.000	0.000	0.000	0.000
287	A	2261	PRO	0	0.046	0.047	44.856	0.001	0.001	0.000	0.000	0.000	0.000
288	A	2262	ASN	0	-0.004	-0.020	47.785	0.000	0.000	0.000	0.000	0.000	0.000
289	A	2263	PRO	0	0.007	-0.024	49.255	0.001	0.001	0.000	0.000	0.000	0.000
290	A	2264	ASP	-1	-0.890	-0.932	52.256	-0.018	-0.018	0.000	0.000	0.000	0.000
291	A	2265	LEU	0	0.004	-0.004	49.909	0.001	0.001	0.000	0.000	0.000	0.000
292	A	2266	LYS	1	0.912	0.987	49.531	0.024	0.024	0.000	0.000	0.000	0.000
293	A	2267	GLN	0	0.010	0.004	54.759	0.001	0.001	0.000	0.000	0.000	0.000
294	A	2268	GLN	0	-0.032	-0.017	54.915	0.001	0.001	0.000	0.000	0.000	0.000
295	A	2269	LEU	0	0.001	0.023	55.231	0.001	0.001	0.000	0.000	0.000	0.000
296	A	2270	THR	0	0.001	0.000	59.215	0.001	0.001	0.000	0.000	0.000	0.000
297	A	2271	GLY	0	-0.037	-0.017	62.099	0.001	0.001	0.000	0.000	0.000	0.000
298	A	2272	HIS	0	0.077	0.030	58.768	0.001	0.001	0.000	0.000	0.000	0.000
299	A	2273	SER	0	0.005	0.015	63.057	0.001	0.001	0.000	0.000	0.000	0.000
300	A	2274	LYS	1	0.929	0.955	64.780	0.013	0.013	0.000	0.000	0.000	0.000
301	A	2275	ARG	1	0.947	0.979	62.534	0.012	0.012	0.000	0.000	0.000	0.000
302	A	2276	VAL	0	0.035	0.035	64.974	0.000	0.000	0.000	0.000	0.000	0.000
303	A	2277	ALA	0	0.012	-0.002	68.063	0.000	0.000	0.000	0.000	0.000	0.000
304	A	2278	GLY	0	-0.004	-0.002	70.624	0.000	0.000	0.000	0.000	0.000	0.000
305	A	2279	SER	0	0.038	0.018	70.946	0.000	0.000	0.000	0.000	0.000	0.000
306	A	2280	VAL	0	-0.005	-0.003	70.819	0.000	0.000	0.000	0.000	0.000	0.000
307	A	2281	THR	0	-0.053	-0.030	73.637	0.000	0.000	0.000	0.000	0.000	0.000
308	A	2282	GLU	-1	-0.872	-0.932	76.226	-0.007	-0.007	0.000	0.000	0.000	0.000
309	A	2283	LEU	0	-0.005	-0.006	73.336	0.000	0.000	0.000	0.000	0.000	0.000
310	A	2284	ILE	0	-0.020	-0.018	76.173	0.000	0.000	0.000	0.000	0.000	0.000
311	A	2285	GLN	0	-0.009	-0.011	79.389	0.000	0.000	0.000	0.000	0.000	0.000
312	A	2286	ALA	0	-0.035	-0.012	80.385	0.000	0.000	0.000	0.000	0.000	0.000
313	A	2287	ALA	0	0.003	-0.004	80.671	0.000	0.000	0.000	0.000	0.000	0.000
314	A	2288	GLU	-1	-0.933	-0.988	82.668	-0.007	-0.007	0.000	0.000	0.000	0.000
315	A	2289	ALA	0	-0.040	-0.012	85.381	0.000	0.000	0.000	0.000	0.000	0.000
316	A	2290	MET	0	-0.067	-0.014	81.573	0.000	0.000	0.000	0.000	0.000	0.000
317	A	2291	LYS	1	0.875	0.971	85.235	0.007	0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1975:THR)