FMO DATABASE

FMODB ID: YZNQ2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3793429.694706
FMO2-HF: Nuclear repulsion	3675462.563058
FMO2-HF: Total energy	-117967.131648
FMO2-MP2: Total energy	-118309.613731

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.
-3.28	2.473	2.853	-2.528	-6.079	0

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 : 0.055 / q_NPA : 0.007

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	0.046	0.027	3.294	-2.155	-0.299	0.017	-0.755	-1.117	0.002
4	A	1978	CYS	0	0.014	0.010	2.673	-1.499	-0.152	1.345	-0.820	-1.873	-0.002
5	A	1979	ILE	0	-0.013	0.006	2.877	0.326	1.079	0.160	-0.197	-0.717	-0.001
6	A	1980	THR	0	-0.006	-0.004	6.032	0.624	0.624	0.000	0.000	0.000	0.000
7	A	1981	ALA	0	0.000	0.000	7.277	0.256	0.256	0.000	0.000	0.000	0.000
8	A	1982	ALA	0	0.007	0.009	8.138	0.205	0.205	0.000	0.000	0.000	0.000
9	A	1983	SER	0	-0.033	-0.009	9.999	0.164	0.164	0.000	0.000	0.000	0.000
10	A	1984	ALA	0	0.033	0.010	11.969	0.089	0.089	0.000	0.000	0.000	0.000
11	A	1985	VAL	0	0.009	-0.007	12.410	0.066	0.066	0.000	0.000	0.000	0.000
12	A	1986	SER	0	0.007	0.005	14.078	0.061	0.061	0.000	0.000	0.000	0.000
13	A	1987	GLY	0	-0.023	0.000	16.074	0.042	0.042	0.000	0.000	0.000	0.000
14	A	1988	ILE	0	-0.003	-0.012	15.887	0.031	0.031	0.000	0.000	0.000	0.000
15	A	1989	ILE	0	0.017	0.011	16.952	0.025	0.025	0.000	0.000	0.000	0.000
16	A	1990	ALA	0	0.011	0.005	20.135	0.022	0.022	0.000	0.000	0.000	0.000
17	A	1991	ASP	-1	-0.850	-0.906	21.993	-0.132	-0.132	0.000	0.000	0.000	0.000
18	A	1992	LEU	0	-0.007	-0.003	21.671	0.016	0.016	0.000	0.000	0.000	0.000
19	A	1993	ASP	-1	-0.814	-0.892	24.197	-0.121	-0.121	0.000	0.000	0.000	0.000
20	A	1994	THR	0	-0.045	-0.016	26.374	0.013	0.013	0.000	0.000	0.000	0.000
21	A	1995	THR	0	-0.011	-0.005	27.625	0.010	0.010	0.000	0.000	0.000	0.000
22	A	1996	ILE	0	0.025	0.010	27.006	0.008	0.008	0.000	0.000	0.000	0.000
23	A	1997	MET	0	-0.028	0.005	30.495	0.006	0.006	0.000	0.000	0.000	0.000
24	A	1998	PHE	0	-0.005	0.003	31.829	0.005	0.005	0.000	0.000	0.000	0.000
25	A	1999	ALA	0	0.020	0.008	33.631	0.005	0.005	0.000	0.000	0.000	0.000
26	A	2000	THR	0	-0.043	-0.047	33.742	0.005	0.005	0.000	0.000	0.000	0.000
27	A	2001	ALA	0	-0.074	-0.023	36.313	0.004	0.004	0.000	0.000	0.000	0.000
28	A	2002	GLY	0	0.005	0.013	38.608	0.003	0.003	0.000	0.000	0.000	0.000
29	A	2003	THR	0	-0.086	-0.063	37.724	0.001	0.001	0.000	0.000	0.000	0.000
30	A	2004	LEU	0	-0.023	0.013	33.094	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	2005	ASN	0	-0.067	-0.033	36.975	0.001	0.001	0.000	0.000	0.000	0.000
32	A	2006	ARG	1	0.814	0.898	37.869	0.046	0.046	0.000	0.000	0.000	0.000
33	A	2007	GLU	-1	-0.870	-0.919	36.446	-0.058	-0.058	0.000	0.000	0.000	0.000
34	A	2008	GLY	0	-0.015	-0.017	39.449	0.002	0.002	0.000	0.000	0.000	0.000
35	A	2009	ALA	0	-0.073	-0.055	42.887	0.001	0.001	0.000	0.000	0.000	0.000
36	A	2010	GLU	-1	-0.850	-0.900	36.743	-0.059	-0.059	0.000	0.000	0.000	0.000
37	A	2011	THR	0	-0.026	-0.017	39.841	0.001	0.001	0.000	0.000	0.000	0.000
38	A	2012	PHE	0	0.057	0.011	32.665	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	2013	ALA	0	-0.010	-0.011	35.938	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	2014	ASP	-1	-0.875	-0.931	36.941	-0.049	-0.049	0.000	0.000	0.000	0.000
41	A	2015	HIS	0	-0.017	-0.024	32.106	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	2016	ARG	1	0.746	0.848	31.506	0.046	0.046	0.000	0.000	0.000	0.000
43	A	2017	GLU	-1	-0.799	-0.913	31.372	-0.060	-0.060	0.000	0.000	0.000	0.000
44	A	2018	GLY	0	-0.001	0.003	28.942	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	2019	ILE	0	0.044	0.032	27.023	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	2020	LEU	0	-0.007	-0.005	26.367	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	2021	LYS	1	0.835	0.908	26.696	0.062	0.062	0.000	0.000	0.000	0.000
48	A	2022	THR	0	-0.012	-0.010	21.832	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	2023	ALA	0	0.043	0.023	21.930	-0.012	-0.012	0.000	0.000	0.000	0.000
50	A	2024	LYS	1	0.921	0.953	22.251	0.067	0.067	0.000	0.000	0.000	0.000
51	A	2025	VAL	0	-0.024	0.002	18.982	0.001	0.001	0.000	0.000	0.000	0.000
52	A	2026	LEU	0	0.072	0.041	16.164	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	2027	VAL	0	-0.029	-0.007	17.732	-0.013	-0.013	0.000	0.000	0.000	0.000
54	A	2028	GLU	-1	-0.819	-0.887	18.894	-0.078	-0.078	0.000	0.000	0.000	0.000
55	A	2029	ASP	-1	-0.813	-0.923	14.352	-0.216	-0.216	0.000	0.000	0.000	0.000
56	A	2030	THR	0	-0.057	-0.027	13.704	-0.041	-0.041	0.000	0.000	0.000	0.000
57	A	2031	LYS	1	0.788	0.885	14.499	0.073	0.073	0.000	0.000	0.000	0.000
58	A	2032	VAL	0	0.027	0.011	12.117	0.011	0.011	0.000	0.000	0.000	0.000
59	A	2033	LEU	0	0.021	0.014	8.577	-0.015	-0.015	0.000	0.000	0.000	0.000
60	A	2034	VAL	0	-0.020	-0.015	10.485	0.000	0.000	0.000	0.000	0.000	0.000
61	A	2035	GLN	0	-0.082	-0.052	12.682	0.020	0.020	0.000	0.000	0.000	0.000
62	A	2036	ASN	0	-0.043	-0.036	9.545	0.084	0.084	0.000	0.000	0.000	0.000
63	A	2037	ALA	0	0.030	0.045	7.618	-0.065	-0.065	0.000	0.000	0.000	0.000
64	A	2038	ALA	0	-0.010	0.002	7.892	0.072	0.072	0.000	0.000	0.000	0.000
65	A	2039	GLY	0	0.040	0.006	9.736	-0.033	-0.033	0.000	0.000	0.000	0.000
66	A	2040	SER	0	-0.039	-0.028	8.266	-0.036	-0.036	0.000	0.000	0.000	0.000
67	A	2041	GLN	0	0.072	0.035	4.059	-0.161	0.019	-0.001	-0.012	-0.166	0.000
68	A	2042	GLU	-1	-0.915	-0.953	5.219	0.525	0.525	0.000	0.000	0.000	0.000
69	A	2043	LYS	1	0.940	0.958	7.782	-0.094	-0.094	0.000	0.000	0.000	0.000
70	A	2044	LEU	0	0.013	0.025	3.500	-0.423	-0.132	0.005	-0.061	-0.236	0.000
71	A	2045	ALA	0	-0.019	-0.028	4.303	-0.482	-0.401	-0.001	-0.011	-0.069	0.000
72	A	2046	GLN	0	-0.036	-0.025	5.124	-0.136	-0.128	-0.001	-0.001	-0.007	0.000
73	A	2047	ALA	0	0.020	0.014	8.336	-0.024	-0.024	0.000	0.000	0.000	0.000
74	A	2048	ALA	0	0.021	0.011	5.862	0.031	0.031	0.000	0.000	0.000	0.000
75	A	2049	GLN	0	0.024	0.024	7.783	0.115	0.115	0.000	0.000	0.000	0.000
76	A	2050	SER	0	-0.025	-0.021	9.747	0.049	0.049	0.000	0.000	0.000	0.000
77	A	2051	SER	0	0.016	0.010	10.566	0.018	0.018	0.000	0.000	0.000	0.000
78	A	2052	VAL	0	0.034	0.012	10.457	0.036	0.036	0.000	0.000	0.000	0.000
79	A	2053	ALA	0	-0.004	0.020	13.136	0.043	0.043	0.000	0.000	0.000	0.000
80	A	2054	THR	0	-0.065	-0.046	15.692	0.035	0.035	0.000	0.000	0.000	0.000
81	A	2055	ILE	0	-0.006	-0.002	15.234	0.023	0.023	0.000	0.000	0.000	0.000
82	A	2056	THR	0	0.009	-0.009	16.416	0.012	0.012	0.000	0.000	0.000	0.000
83	A	2057	ARG	1	0.944	0.983	18.848	0.162	0.162	0.000	0.000	0.000	0.000
84	A	2058	LEU	0	-0.039	-0.021	20.843	0.015	0.015	0.000	0.000	0.000	0.000
85	A	2059	ALA	0	0.045	0.016	21.072	0.013	0.013	0.000	0.000	0.000	0.000
86	A	2060	ASP	-1	-0.844	-0.927	22.875	-0.135	-0.135	0.000	0.000	0.000	0.000
87	A	2061	VAL	0	-0.062	-0.043	25.037	0.011	0.011	0.000	0.000	0.000	0.000
88	A	2062	VAL	0	-0.007	-0.008	25.867	0.009	0.009	0.000	0.000	0.000	0.000
89	A	2063	LYS	1	0.802	0.902	24.736	0.147	0.147	0.000	0.000	0.000	0.000
90	A	2064	LEU	0	-0.013	0.001	28.854	0.007	0.007	0.000	0.000	0.000	0.000
91	A	2065	GLY	0	0.034	0.014	30.692	0.006	0.006	0.000	0.000	0.000	0.000
92	A	2066	ALA	0	0.005	0.007	31.438	0.005	0.005	0.000	0.000	0.000	0.000
93	A	2067	ALA	0	0.050	0.020	33.155	0.005	0.005	0.000	0.000	0.000	0.000
94	A	2068	SER	0	-0.061	-0.032	35.191	0.005	0.005	0.000	0.000	0.000	0.000
95	A	2069	LEU	0	-0.026	-0.027	35.338	0.004	0.004	0.000	0.000	0.000	0.000
96	A	2070	GLY	0	-0.013	0.001	38.552	0.003	0.003	0.000	0.000	0.000	0.000
97	A	2071	ALA	0	0.008	0.005	39.857	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	2072	GLU	-1	-0.886	-0.932	40.856	-0.045	-0.045	0.000	0.000	0.000	0.000
99	A	2073	ASP	-1	-0.859	-0.917	39.952	-0.049	-0.049	0.000	0.000	0.000	0.000
100	A	2074	PRO	0	0.050	0.034	37.952	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	2075	GLU	-1	-0.946	-0.979	36.563	-0.050	-0.050	0.000	0.000	0.000	0.000
102	A	2076	THR	0	-0.033	-0.043	35.874	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	2077	GLN	0	-0.056	-0.034	34.359	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	2078	VAL	0	0.003	0.002	31.875	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	2079	VAL	0	-0.014	0.003	30.975	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	2080	LEU	0	-0.013	-0.004	29.645	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	2081	ILE	0	0.010	-0.003	27.044	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	2082	ASN	0	-0.037	-0.033	26.275	-0.016	-0.016	0.000	0.000	0.000	0.000
109	A	2083	ALA	0	0.046	0.040	25.563	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	2084	VAL	0	-0.030	-0.023	22.420	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	2085	LYS	1	0.877	0.921	21.897	0.112	0.112	0.000	0.000	0.000	0.000
112	A	2086	ASP	-1	-0.898	-0.948	20.776	-0.131	-0.131	0.000	0.000	0.000	0.000
113	A	2087	VAL	0	-0.068	-0.039	19.154	-0.010	-0.010	0.000	0.000	0.000	0.000
114	A	2088	ALA	0	0.006	-0.003	17.466	-0.024	-0.024	0.000	0.000	0.000	0.000
115	A	2089	LYN	0	0.007	0.000	15.979	-0.045	-0.045	0.000	0.000	0.000	0.000
116	A	2090	ALA	0	0.025	0.023	15.653	-0.018	-0.018	0.000	0.000	0.000	0.000
117	A	2091	LEU	0	-0.014	-0.016	12.339	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	2092	GLY	0	0.005	0.005	11.673	-0.075	-0.075	0.000	0.000	0.000	0.000
119	A	2093	ASP	-1	-0.900	-0.952	10.777	-0.256	-0.256	0.000	0.000	0.000	0.000
120	A	2094	LEU	0	-0.028	-0.007	11.502	0.034	0.034	0.000	0.000	0.000	0.000
121	A	2095	ILE	0	-0.011	-0.014	6.538	-0.066	-0.066	0.000	0.000	0.000	0.000
122	A	2096	SER	0	-0.027	0.000	6.784	-0.103	-0.103	0.000	0.000	0.000	0.000
123	A	2097	ALA	0	0.021	0.003	7.644	0.229	0.229	0.000	0.000	0.000	0.000
124	A	2098	THR	0	-0.059	-0.043	6.956	0.030	0.030	0.000	0.000	0.000	0.000
125	A	2099	LYS	1	0.950	0.965	2.367	-0.770	0.264	1.331	-0.658	-1.707	0.001
126	A	2100	ALA	0	-0.058	-0.021	4.865	0.967	1.032	-0.001	-0.001	-0.062	0.000
127	A	2101	ALA	0	-0.007	-0.008	7.590	0.095	0.095	0.000	0.000	0.000	0.000
128	A	2102	ALA	0	-0.016	-0.003	4.414	-0.361	-0.223	-0.001	-0.012	-0.125	0.000
129	A	2103	GLY	0	-0.052	-0.013	6.394	0.293	0.293	0.000	0.000	0.000	0.000
130	A	2104	LYS	1	0.889	0.967	8.561	-0.793	-0.793	0.000	0.000	0.000	0.000
131	A	2105	VAL	0	0.036	0.003	11.564	-0.068	-0.068	0.000	0.000	0.000	0.000
132	A	2106	GLY	0	-0.047	-0.032	15.103	0.000	0.000	0.000	0.000	0.000	0.000
133	A	2107	ASP	-1	-0.891	-0.937	17.923	0.116	0.116	0.000	0.000	0.000	0.000
134	A	2108	ASP	-1	-0.884	-0.945	13.686	0.366	0.366	0.000	0.000	0.000	0.000
135	A	2109	PRO	0	0.036	-0.001	16.263	-0.022	-0.022	0.000	0.000	0.000	0.000
136	A	2110	ALA	0	0.031	0.018	11.347	-0.039	-0.039	0.000	0.000	0.000	0.000
137	A	2111	VAL	0	0.014	0.006	13.280	-0.045	-0.045	0.000	0.000	0.000	0.000
138	A	2112	TRP	0	-0.026	-0.012	14.645	-0.051	-0.051	0.000	0.000	0.000	0.000
139	A	2113	GLN	0	-0.005	-0.009	13.996	-0.024	-0.024	0.000	0.000	0.000	0.000
140	A	2114	LEU	0	0.009	0.020	10.742	-0.040	-0.040	0.000	0.000	0.000	0.000
141	A	2115	LYS	1	0.932	0.964	13.802	-0.086	-0.086	0.000	0.000	0.000	0.000
142	A	2116	ASN	0	-0.059	-0.035	17.306	-0.027	-0.027	0.000	0.000	0.000	0.000
143	A	2117	SER	0	0.070	0.037	13.628	-0.017	-0.017	0.000	0.000	0.000	0.000
144	A	2118	ALA	0	0.029	0.021	15.345	-0.021	-0.021	0.000	0.000	0.000	0.000
145	A	2119	LYS	1	0.959	0.980	16.743	0.027	0.027	0.000	0.000	0.000	0.000
146	A	2120	VAL	0	0.036	0.027	18.764	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	2121	MET	0	0.023	0.034	16.141	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	2122	VAL	0	0.004	-0.006	18.768	0.002	0.002	0.000	0.000	0.000	0.000
149	A	2123	THR	0	-0.057	-0.026	21.530	0.010	0.010	0.000	0.000	0.000	0.000
150	A	2124	ASN	0	0.024	0.006	20.951	0.008	0.008	0.000	0.000	0.000	0.000
151	A	2125	VAL	0	0.026	0.019	20.320	0.004	0.004	0.000	0.000	0.000	0.000
152	A	2126	THR	0	-0.059	-0.057	23.264	0.009	0.009	0.000	0.000	0.000	0.000
153	A	2127	SER	0	-0.012	0.005	26.277	0.008	0.008	0.000	0.000	0.000	0.000
154	A	2128	LEU	0	0.066	0.039	24.421	0.005	0.005	0.000	0.000	0.000	0.000
155	A	2129	LEU	0	-0.052	-0.024	26.327	0.006	0.006	0.000	0.000	0.000	0.000
156	A	2130	LYS	1	0.944	0.974	29.174	0.051	0.051	0.000	0.000	0.000	0.000
157	A	2131	THR	0	0.015	0.006	30.348	0.005	0.005	0.000	0.000	0.000	0.000
158	A	2132	VAL	0	-0.010	-0.006	29.561	0.003	0.003	0.000	0.000	0.000	0.000
159	A	2133	LYS	1	0.831	0.896	32.527	0.044	0.044	0.000	0.000	0.000	0.000
160	A	2134	ALA	0	-0.003	0.000	35.213	0.003	0.003	0.000	0.000	0.000	0.000
161	A	2135	VAL	0	0.060	0.029	34.301	0.003	0.003	0.000	0.000	0.000	0.000
162	A	2136	GLU	-1	-0.776	-0.854	36.626	-0.048	-0.048	0.000	0.000	0.000	0.000
163	A	2137	ASP	-1	-0.877	-0.906	38.397	-0.037	-0.037	0.000	0.000	0.000	0.000
164	A	2138	GLU	-1	-0.816	-0.926	40.444	-0.034	-0.034	0.000	0.000	0.000	0.000
165	A	2139	ALA	0	-0.008	0.001	40.377	0.002	0.002	0.000	0.000	0.000	0.000
166	A	2140	THR	0	-0.043	-0.026	42.058	0.002	0.002	0.000	0.000	0.000	0.000
167	A	2141	LYS	1	0.788	0.903	44.513	0.037	0.037	0.000	0.000	0.000	0.000
168	A	2142	GLY	0	0.010	-0.007	46.725	0.002	0.002	0.000	0.000	0.000	0.000
169	A	2143	THR	0	-0.001	-0.007	46.466	0.001	0.001	0.000	0.000	0.000	0.000
170	A	2144	ARG	1	0.929	0.973	43.515	0.035	0.035	0.000	0.000	0.000	0.000
171	A	2145	ALA	0	-0.035	-0.004	49.065	0.001	0.001	0.000	0.000	0.000	0.000
172	A	2146	LEU	0	-0.026	-0.036	52.036	0.001	0.001	0.000	0.000	0.000	0.000
173	A	2147	GLU	-1	-0.861	-0.936	48.755	-0.028	-0.028	0.000	0.000	0.000	0.000
174	A	2148	ALA	0	0.021	0.015	52.973	0.001	0.001	0.000	0.000	0.000	0.000
175	A	2149	THR	0	-0.074	-0.042	54.696	0.001	0.001	0.000	0.000	0.000	0.000
176	A	2150	THR	0	-0.052	-0.012	55.818	0.001	0.001	0.000	0.000	0.000	0.000
177	A	2151	GLU	-1	-0.825	-0.908	56.383	-0.018	-0.018	0.000	0.000	0.000	0.000
178	A	2152	HIS	0	-0.040	-0.022	58.467	0.001	0.001	0.000	0.000	0.000	0.000
179	A	2153	ILE	0	0.009	-0.010	60.806	0.001	0.001	0.000	0.000	0.000	0.000
180	A	2154	ARG	1	0.883	0.935	56.522	0.021	0.021	0.000	0.000	0.000	0.000
181	A	2155	GLN	0	-0.015	-0.004	60.579	0.000	0.000	0.000	0.000	0.000	0.000
182	A	2156	GLU	-1	-0.781	-0.867	64.419	-0.013	-0.013	0.000	0.000	0.000	0.000
183	A	2157	LEU	0	-0.022	-0.001	66.228	0.001	0.001	0.000	0.000	0.000	0.000
184	A	2158	ALA	0	0.020	0.007	66.449	0.000	0.000	0.000	0.000	0.000	0.000
185	A	2159	VAL	0	0.021	0.017	68.390	0.001	0.001	0.000	0.000	0.000	0.000
186	A	2160	PHE	0	-0.062	-0.016	70.709	0.001	0.001	0.000	0.000	0.000	0.000
187	A	2161	CYS	0	-0.059	-0.039	70.772	0.000	0.000	0.000	0.000	0.000	0.000
188	A	2162	SER	0	-0.053	-0.027	72.335	0.000	0.000	0.000	0.000	0.000	0.000
189	A	2163	PRO	0	-0.010	-0.022	74.125	0.000	0.000	0.000	0.000	0.000	0.000
190	A	2164	GLU	-1	-0.934	-0.942	75.032	-0.010	-0.010	0.000	0.000	0.000	0.000
191	A	2165	PRO	0	0.002	-0.005	77.971	0.000	0.000	0.000	0.000	0.000	0.000
192	A	2166	PRO	0	0.008	0.018	77.790	0.000	0.000	0.000	0.000	0.000	0.000
193	A	2167	ALA	0	-0.009	-0.013	77.232	0.000	0.000	0.000	0.000	0.000	0.000
194	A	2168	LYS	1	0.780	0.882	78.710	0.011	0.011	0.000	0.000	0.000	0.000
195	A	2169	THR	0	0.019	0.024	81.434	0.000	0.000	0.000	0.000	0.000	0.000
196	A	2170	SER	0	-0.029	-0.031	79.822	0.000	0.000	0.000	0.000	0.000	0.000
197	A	2171	THR	0	0.016	-0.008	82.929	0.000	0.000	0.000	0.000	0.000	0.000
198	A	2172	PRO	0	0.104	0.038	82.411	0.000	0.000	0.000	0.000	0.000	0.000
199	A	2173	GLU	-1	-0.869	-0.929	81.991	-0.010	-0.010	0.000	0.000	0.000	0.000
200	A	2174	ASP	-1	-0.886	-0.934	78.777	-0.012	-0.012	0.000	0.000	0.000	0.000
201	A	2175	PHE	0	0.066	0.041	76.465	0.000	0.000	0.000	0.000	0.000	0.000
202	A	2176	ILE	0	0.010	0.009	77.113	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	2177	ARG	1	0.832	0.906	76.243	0.011	0.011	0.000	0.000	0.000	0.000
204	A	2178	MET	0	0.006	0.003	73.327	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	2179	THR	0	-0.009	-0.013	72.443	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	2180	LYS	1	0.895	0.946	72.520	0.012	0.012	0.000	0.000	0.000	0.000
207	A	2181	GLY	0	0.008	0.015	70.603	0.000	0.000	0.000	0.000	0.000	0.000
208	A	2182	ILE	0	0.051	0.020	67.475	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	2183	THR	0	0.006	0.022	67.300	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	2184	MET	0	-0.016	-0.008	67.259	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	2185	ALA	0	0.030	0.011	63.922	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	2186	THR	0	0.009	-0.012	62.603	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	2187	ALA	0	-0.026	-0.009	62.389	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	2188	LYS	1	0.861	0.936	57.031	0.023	0.023	0.000	0.000	0.000	0.000
215	A	2189	ALA	0	0.053	0.017	58.231	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	2190	VAL	0	0.014	0.007	57.472	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	2191	ALA	0	-0.001	0.009	57.618	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	2192	ALA	0	-0.018	-0.003	54.374	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	2193	GLY	0	0.028	0.013	53.108	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	2194	ASN	0	-0.046	-0.049	52.829	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	2195	SER	0	-0.052	-0.022	52.361	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	2196	CYS	0	-0.034	-0.014	48.015	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	2197	ARG	1	0.976	1.013	48.047	0.030	0.030	0.000	0.000	0.000	0.000
224	A	2198	GLN	0	0.110	0.047	45.438	0.003	0.003	0.000	0.000	0.000	0.000
225	A	2199	GLU	-1	-0.807	-0.910	48.782	-0.029	-0.029	0.000	0.000	0.000	0.000
226	A	2200	ASP	-1	-0.824	-0.916	51.305	-0.025	-0.025	0.000	0.000	0.000	0.000
227	A	2201	VAL	0	0.001	0.016	50.566	0.001	0.001	0.000	0.000	0.000	0.000
228	A	2202	ILE	0	0.048	0.035	49.573	0.001	0.001	0.000	0.000	0.000	0.000
229	A	2203	ALA	0	-0.053	-0.024	53.622	0.001	0.001	0.000	0.000	0.000	0.000
230	A	2204	THR	0	-0.001	-0.017	56.119	0.001	0.001	0.000	0.000	0.000	0.000
231	A	2205	ALA	0	0.002	0.022	55.034	0.001	0.001	0.000	0.000	0.000	0.000
232	A	2206	ASN	0	0.011	0.003	56.351	0.001	0.001	0.000	0.000	0.000	0.000
233	A	2207	LEU	0	-0.005	0.004	59.474	0.001	0.001	0.000	0.000	0.000	0.000
234	A	2208	SER	0	0.021	-0.003	60.084	0.001	0.001	0.000	0.000	0.000	0.000
235	A	2209	ARG	1	0.890	0.967	56.863	0.020	0.020	0.000	0.000	0.000	0.000
236	A	2210	ARG	1	0.838	0.908	62.549	0.015	0.015	0.000	0.000	0.000	0.000
237	A	2211	ALA	0	0.009	0.000	65.307	0.001	0.001	0.000	0.000	0.000	0.000
238	A	2212	ILE	0	0.021	0.009	64.508	0.001	0.001	0.000	0.000	0.000	0.000
239	A	2213	ALA	0	0.004	0.010	66.538	0.001	0.001	0.000	0.000	0.000	0.000
240	A	2214	ASP	-1	-0.834	-0.913	68.268	-0.014	-0.014	0.000	0.000	0.000	0.000
241	A	2215	MET	0	-0.057	-0.013	69.905	0.001	0.001	0.000	0.000	0.000	0.000
242	A	2216	LEU	0	0.019	-0.001	68.264	0.000	0.000	0.000	0.000	0.000	0.000
243	A	2217	ARG	1	0.824	0.877	68.197	0.014	0.014	0.000	0.000	0.000	0.000
244	A	2218	ALA	0	0.040	0.022	74.112	0.000	0.000	0.000	0.000	0.000	0.000
245	A	2219	CYS	0	-0.056	-0.010	75.234	0.000	0.000	0.000	0.000	0.000	0.000
246	A	2220	LYS	1	0.856	0.931	75.041	0.011	0.011	0.000	0.000	0.000	0.000
247	A	2221	GLU	-1	-0.836	-0.912	77.810	-0.011	-0.011	0.000	0.000	0.000	0.000
248	A	2222	ALA	0	-0.004	0.000	80.053	0.000	0.000	0.000	0.000	0.000	0.000
249	A	2223	ALA	0	0.008	-0.002	80.565	0.000	0.000	0.000	0.000	0.000	0.000
250	A	2224	PHE	0	-0.033	-0.031	79.499	0.000	0.000	0.000	0.000	0.000	0.000
251	A	2225	HIS	0	-0.008	-0.010	83.693	0.000	0.000	0.000	0.000	0.000	0.000
252	A	2226	PRO	0	-0.019	-0.020	86.356	0.000	0.000	0.000	0.000	0.000	0.000
253	A	2227	GLU	-1	-0.915	-0.934	89.827	-0.008	-0.008	0.000	0.000	0.000	0.000
254	A	2228	VAL	0	-0.018	0.016	85.255	0.000	0.000	0.000	0.000	0.000	0.000
255	A	2229	ALA	0	0.034	0.020	88.616	0.000	0.000	0.000	0.000	0.000	0.000
256	A	2230	PRO	0	0.007	-0.026	87.089	0.000	0.000	0.000	0.000	0.000	0.000
257	A	2231	ASP	-1	-0.864	-0.932	85.772	-0.009	-0.009	0.000	0.000	0.000	0.000
258	A	2232	VAL	0	0.028	0.018	84.912	0.000	0.000	0.000	0.000	0.000	0.000
259	A	2233	ARG	1	0.854	0.912	82.465	0.009	0.009	0.000	0.000	0.000	0.000
260	A	2234	LEU	0	-0.012	0.005	80.591	0.000	0.000	0.000	0.000	0.000	0.000
261	A	2235	ARG	1	0.833	0.894	80.036	0.011	0.011	0.000	0.000	0.000	0.000
262	A	2236	ALA	0	0.012	-0.003	78.894	0.000	0.000	0.000	0.000	0.000	0.000
263	A	2237	LEU	0	0.023	0.004	76.930	0.000	0.000	0.000	0.000	0.000	0.000
264	A	2238	HIS	0	-0.045	-0.016	74.768	0.000	0.000	0.000	0.000	0.000	0.000
265	A	2239	TYR	0	0.060	-0.001	74.334	0.000	0.000	0.000	0.000	0.000	0.000
266	A	2240	GLY	0	0.018	0.023	73.202	0.000	0.000	0.000	0.000	0.000	0.000
267	A	2241	ARG	1	0.890	0.929	69.687	0.013	0.013	0.000	0.000	0.000	0.000
268	A	2242	GLU	-1	-0.842	-0.898	69.401	-0.014	-0.014	0.000	0.000	0.000	0.000
269	A	2243	CYS	0	-0.082	-0.031	68.954	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	2244	ALA	0	0.029	0.001	66.839	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	2245	ASN	0	-0.015	-0.008	65.007	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	2246	GLY	0	0.068	0.038	63.997	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	2247	TYR	0	-0.031	-0.049	61.448	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	2248	LEU	0	-0.031	-0.014	59.988	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	2249	GLU	-1	-0.910	-0.943	59.350	-0.019	-0.019	0.000	0.000	0.000	0.000
276	A	2250	LEU	0	-0.055	-0.026	58.969	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	2251	LEU	0	-0.040	-0.033	57.121	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	2252	ASP	-1	-0.833	-0.922	55.085	-0.023	-0.023	0.000	0.000	0.000	0.000
279	A	2253	HIS	0	-0.025	-0.018	54.012	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	2254	VAL	0	-0.017	-0.003	53.223	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	2255	LEU	0	0.001	-0.002	50.433	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	2256	LEU	0	-0.006	0.008	49.389	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	2257	THR	0	-0.053	-0.049	49.081	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	2258	LEU	0	-0.060	-0.039	47.761	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	2259	GLN	0	-0.041	-0.021	44.987	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	2260	LYS	1	0.947	0.995	44.325	0.032	0.032	0.000	0.000	0.000	0.000
287	A	2261	PRO	0	0.048	0.042	44.871	0.002	0.002	0.000	0.000	0.000	0.000
288	A	2262	ASN	0	0.012	-0.008	47.808	0.000	0.000	0.000	0.000	0.000	0.000
289	A	2263	PRO	0	0.009	-0.020	49.211	0.001	0.001	0.000	0.000	0.000	0.000
290	A	2264	ASP	-1	-0.907	-0.931	52.219	-0.026	-0.026	0.000	0.000	0.000	0.000
291	A	2265	LEU	0	0.041	0.008	49.958	0.001	0.001	0.000	0.000	0.000	0.000
292	A	2266	LYS	1	0.893	0.954	49.710	0.034	0.034	0.000	0.000	0.000	0.000
293	A	2267	GLN	0	0.004	0.003	54.722	0.002	0.002	0.000	0.000	0.000	0.000
294	A	2268	GLN	0	-0.040	-0.028	55.113	0.002	0.002	0.000	0.000	0.000	0.000
295	A	2269	LEU	0	-0.004	0.021	55.156	0.001	0.001	0.000	0.000	0.000	0.000
296	A	2270	THR	0	-0.012	-0.010	59.184	0.001	0.001	0.000	0.000	0.000	0.000
297	A	2271	GLY	0	-0.031	-0.014	62.062	0.001	0.001	0.000	0.000	0.000	0.000
298	A	2272	HIS	0	0.064	0.034	58.328	0.002	0.002	0.000	0.000	0.000	0.000
299	A	2273	SER	0	-0.005	0.014	63.028	0.001	0.001	0.000	0.000	0.000	0.000
300	A	2274	LYS	1	0.934	0.955	64.754	0.019	0.019	0.000	0.000	0.000	0.000
301	A	2275	ARG	1	0.943	0.973	62.262	0.020	0.020	0.000	0.000	0.000	0.000
302	A	2276	VAL	0	0.021	0.025	64.942	0.001	0.001	0.000	0.000	0.000	0.000
303	A	2277	ALA	0	0.012	-0.001	68.042	0.001	0.001	0.000	0.000	0.000	0.000
304	A	2278	GLY	0	0.006	0.001	70.602	0.001	0.001	0.000	0.000	0.000	0.000
305	A	2279	SER	0	0.022	0.011	70.790	0.001	0.001	0.000	0.000	0.000	0.000
306	A	2280	VAL	0	-0.001	0.000	70.876	0.000	0.000	0.000	0.000	0.000	0.000
307	A	2281	THR	0	-0.062	-0.032	73.621	0.000	0.000	0.000	0.000	0.000	0.000
308	A	2282	GLU	-1	-0.825	-0.885	76.183	-0.012	-0.012	0.000	0.000	0.000	0.000
309	A	2283	LEU	0	0.010	0.002	73.293	0.000	0.000	0.000	0.000	0.000	0.000
310	A	2284	ILE	0	-0.022	-0.017	76.187	0.000	0.000	0.000	0.000	0.000	0.000
311	A	2285	GLN	0	-0.010	-0.001	79.376	0.001	0.001	0.000	0.000	0.000	0.000
312	A	2286	ALA	0	-0.027	-0.009	80.338	0.000	0.000	0.000	0.000	0.000	0.000
313	A	2287	ALA	0	0.010	-0.004	80.631	0.000	0.000	0.000	0.000	0.000	0.000
314	A	2288	GLU	-1	-0.858	-0.937	82.660	-0.010	-0.010	0.000	0.000	0.000	0.000
315	A	2289	ALA	0	-0.027	-0.004	85.368	0.000	0.000	0.000	0.000	0.000	0.000
316	A	2290	MET	0	-0.067	-0.012	81.609	0.000	0.000	0.000	0.000	0.000	0.000
317	A	2291	LYS	1	0.799	0.918	85.380	0.011	0.011	0.000	0.000	0.000	0.000

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