FMO DATABASE

FMODB ID: V5K21

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3801441.903904
FMO2-HF: Nuclear repulsion	3683474.175885
FMO2-HF: Total energy	-117967.728019
FMO2-MP2: Total energy	-118310.052567

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.
-2.007	3.467	2.006	-1.995	-5.483	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 : 0.059 / 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	1977	ALA	0	0.031	0.030	3.326	-1.731	-0.110	0.005	-0.674	-0.952	0.001
4	A	1978	CYS	0	0.022	0.010	2.995	-0.874	0.356	0.578	-0.532	-1.275	-0.001
5	A	1979	ILE	0	-0.029	-0.004	2.660	0.172	0.883	0.285	-0.188	-0.808	-0.001
6	A	1980	THR	0	-0.006	-0.015	5.779	0.613	0.613	0.000	0.000	0.000	0.000
7	A	1981	ALA	0	0.011	0.007	7.794	0.242	0.242	0.000	0.000	0.000	0.000
8	A	1982	ALA	0	0.004	0.008	8.464	0.187	0.187	0.000	0.000	0.000	0.000
9	A	1983	SER	0	-0.035	-0.008	10.213	0.154	0.154	0.000	0.000	0.000	0.000
10	A	1984	ALA	0	0.025	0.001	12.198	0.084	0.084	0.000	0.000	0.000	0.000
11	A	1985	VAL	0	0.015	0.000	12.809	0.061	0.061	0.000	0.000	0.000	0.000
12	A	1986	SER	0	0.004	0.001	14.414	0.055	0.055	0.000	0.000	0.000	0.000
13	A	1987	GLY	0	-0.021	-0.001	16.285	0.038	0.038	0.000	0.000	0.000	0.000
14	A	1988	ILE	0	0.000	-0.006	16.471	0.029	0.029	0.000	0.000	0.000	0.000
15	A	1989	ILE	0	0.001	0.003	17.299	0.023	0.023	0.000	0.000	0.000	0.000
16	A	1990	ALA	0	0.032	0.024	20.622	0.021	0.021	0.000	0.000	0.000	0.000
17	A	1991	ASP	-1	-0.831	-0.895	22.327	-0.125	-0.125	0.000	0.000	0.000	0.000
18	A	1992	LEU	0	0.014	0.016	21.810	0.016	0.016	0.000	0.000	0.000	0.000
19	A	1993	ASP	-1	-0.798	-0.897	24.644	-0.111	-0.111	0.000	0.000	0.000	0.000
20	A	1994	THR	0	-0.054	-0.035	26.285	0.012	0.012	0.000	0.000	0.000	0.000
21	A	1995	THR	0	-0.038	-0.028	27.734	0.010	0.010	0.000	0.000	0.000	0.000
22	A	1996	ILE	0	0.014	0.007	27.129	0.008	0.008	0.000	0.000	0.000	0.000
23	A	1997	MET	0	-0.039	0.000	30.526	0.006	0.006	0.000	0.000	0.000	0.000
24	A	1998	PHE	0	0.002	0.008	31.995	0.005	0.005	0.000	0.000	0.000	0.000
25	A	1999	ALA	0	0.026	0.019	33.587	0.005	0.005	0.000	0.000	0.000	0.000
26	A	2000	THR	0	-0.032	-0.044	33.772	0.005	0.005	0.000	0.000	0.000	0.000
27	A	2001	ALA	0	-0.074	-0.027	36.399	0.004	0.004	0.000	0.000	0.000	0.000
28	A	2002	GLY	0	0.002	0.013	38.738	0.003	0.003	0.000	0.000	0.000	0.000
29	A	2003	THR	0	-0.100	-0.070	37.873	0.001	0.001	0.000	0.000	0.000	0.000
30	A	2004	LEU	0	-0.024	0.005	33.210	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	2005	ASN	0	-0.056	-0.042	36.976	0.000	0.000	0.000	0.000	0.000	0.000
32	A	2006	ARG	1	0.789	0.894	38.131	0.041	0.041	0.000	0.000	0.000	0.000
33	A	2007	GLU	-1	-0.850	-0.906	36.918	-0.052	-0.052	0.000	0.000	0.000	0.000
34	A	2008	GLY	0	-0.015	-0.028	39.852	0.002	0.002	0.000	0.000	0.000	0.000
35	A	2009	ALA	0	-0.089	-0.052	42.727	0.002	0.002	0.000	0.000	0.000	0.000
36	A	2010	GLU	-1	-0.863	-0.903	36.891	-0.053	-0.053	0.000	0.000	0.000	0.000
37	A	2011	THR	0	-0.040	-0.046	40.129	0.000	0.000	0.000	0.000	0.000	0.000
38	A	2012	PHE	0	0.065	0.015	33.154	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	2013	ALA	0	-0.020	-0.014	36.325	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	2014	ASP	-1	-0.860	-0.910	37.270	-0.043	-0.043	0.000	0.000	0.000	0.000
41	A	2015	HIS	0	-0.009	-0.017	32.473	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	2016	ARG	1	0.741	0.832	31.911	0.039	0.039	0.000	0.000	0.000	0.000
43	A	2017	GLU	-1	-0.801	-0.897	31.615	-0.052	-0.052	0.000	0.000	0.000	0.000
44	A	2018	GLY	0	0.014	0.010	28.952	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	2019	ILE	0	0.049	0.026	27.180	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	2020	LEU	0	0.005	-0.002	26.814	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	2021	LYS	1	0.854	0.928	27.120	0.055	0.055	0.000	0.000	0.000	0.000
48	A	2022	THR	0	-0.004	-0.005	22.056	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	2023	ALA	0	0.052	0.020	22.372	-0.010	-0.010	0.000	0.000	0.000	0.000
50	A	2024	LYS	1	0.850	0.920	22.924	0.059	0.059	0.000	0.000	0.000	0.000
51	A	2025	VAL	0	-0.007	0.001	19.314	0.002	0.002	0.000	0.000	0.000	0.000
52	A	2026	LEU	0	0.054	0.031	16.845	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	2027	VAL	0	-0.016	0.011	18.326	-0.010	-0.010	0.000	0.000	0.000	0.000
54	A	2028	GLU	-1	-0.811	-0.880	19.068	-0.057	-0.057	0.000	0.000	0.000	0.000
55	A	2029	ASP	-1	-0.795	-0.905	14.896	-0.198	-0.198	0.000	0.000	0.000	0.000
56	A	2030	THR	0	-0.050	-0.031	14.123	-0.031	-0.031	0.000	0.000	0.000	0.000
57	A	2031	LYS	1	0.785	0.873	15.087	0.058	0.058	0.000	0.000	0.000	0.000
58	A	2032	VAL	0	0.006	-0.005	12.198	0.016	0.016	0.000	0.000	0.000	0.000
59	A	2033	LEU	0	0.012	0.007	8.964	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	2034	VAL	0	-0.022	-0.015	10.930	0.029	0.029	0.000	0.000	0.000	0.000
61	A	2035	GLN	0	-0.065	-0.039	13.298	0.030	0.030	0.000	0.000	0.000	0.000
62	A	2036	ASN	0	-0.036	-0.025	9.234	0.061	0.061	0.000	0.000	0.000	0.000
63	A	2037	ALA	0	0.036	0.039	7.616	-0.047	-0.047	0.000	0.000	0.000	0.000
64	A	2038	ALA	0	-0.004	0.004	8.327	0.172	0.172	0.000	0.000	0.000	0.000
65	A	2039	GLY	0	0.024	0.000	9.126	-0.048	-0.048	0.000	0.000	0.000	0.000
66	A	2040	SER	0	0.003	0.001	8.111	0.022	0.022	0.000	0.000	0.000	0.000
67	A	2041	GLN	0	0.039	0.012	3.548	-0.039	0.278	0.002	-0.054	-0.264	0.000
68	A	2042	GLU	-1	-0.908	-0.944	4.554	0.039	0.102	-0.001	-0.004	-0.058	0.000
69	A	2043	LYS	1	0.922	0.954	7.128	-0.167	-0.167	0.000	0.000	0.000	0.000
70	A	2044	LEU	0	0.010	0.011	3.471	-0.374	-0.036	0.007	-0.073	-0.272	0.000
71	A	2045	ALA	0	-0.018	-0.023	3.958	-0.437	-0.354	-0.001	-0.014	-0.068	0.000
72	A	2046	GLN	0	-0.016	-0.017	5.093	0.030	0.048	-0.001	-0.001	-0.016	0.000
73	A	2047	ALA	0	0.011	0.012	8.396	0.003	0.003	0.000	0.000	0.000	0.000
74	A	2048	ALA	0	0.011	0.008	6.209	0.038	0.038	0.000	0.000	0.000	0.000
75	A	2049	GLN	0	0.000	0.009	8.094	0.112	0.112	0.000	0.000	0.000	0.000
76	A	2050	SER	0	-0.026	-0.012	10.164	0.048	0.048	0.000	0.000	0.000	0.000
77	A	2051	SER	0	0.049	0.017	11.013	0.011	0.011	0.000	0.000	0.000	0.000
78	A	2052	VAL	0	0.024	0.017	10.768	0.033	0.033	0.000	0.000	0.000	0.000
79	A	2053	ALA	0	0.003	0.016	13.497	0.040	0.040	0.000	0.000	0.000	0.000
80	A	2054	THR	0	-0.059	-0.053	16.127	0.036	0.036	0.000	0.000	0.000	0.000
81	A	2055	ILE	0	0.003	0.003	15.664	0.021	0.021	0.000	0.000	0.000	0.000
82	A	2056	THR	0	-0.004	-0.010	16.873	0.011	0.011	0.000	0.000	0.000	0.000
83	A	2057	ARG	1	0.912	0.963	19.261	0.151	0.151	0.000	0.000	0.000	0.000
84	A	2058	LEU	0	-0.031	-0.021	21.272	0.014	0.014	0.000	0.000	0.000	0.000
85	A	2059	ALA	0	0.045	0.018	21.783	0.012	0.012	0.000	0.000	0.000	0.000
86	A	2060	ASP	-1	-0.858	-0.926	23.565	-0.121	-0.121	0.000	0.000	0.000	0.000
87	A	2061	VAL	0	-0.039	-0.024	25.723	0.010	0.010	0.000	0.000	0.000	0.000
88	A	2062	VAL	0	-0.012	-0.007	26.382	0.008	0.008	0.000	0.000	0.000	0.000
89	A	2063	LYS	1	0.786	0.898	24.580	0.137	0.137	0.000	0.000	0.000	0.000
90	A	2064	LEU	0	-0.001	0.006	29.430	0.006	0.006	0.000	0.000	0.000	0.000
91	A	2065	GLY	0	0.028	0.008	31.180	0.005	0.005	0.000	0.000	0.000	0.000
92	A	2066	ALA	0	0.015	0.009	31.959	0.005	0.005	0.000	0.000	0.000	0.000
93	A	2067	ALA	0	0.046	0.031	33.672	0.004	0.004	0.000	0.000	0.000	0.000
94	A	2068	SER	0	-0.072	-0.038	35.682	0.005	0.005	0.000	0.000	0.000	0.000
95	A	2069	LEU	0	-0.036	-0.029	35.736	0.004	0.004	0.000	0.000	0.000	0.000
96	A	2070	GLY	0	-0.001	0.008	38.839	0.003	0.003	0.000	0.000	0.000	0.000
97	A	2071	ALA	0	-0.009	-0.005	40.003	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	2072	GLU	-1	-0.855	-0.919	41.121	-0.041	-0.041	0.000	0.000	0.000	0.000
99	A	2073	ASP	-1	-0.843	-0.899	39.839	-0.045	-0.045	0.000	0.000	0.000	0.000
100	A	2074	PRO	0	0.041	0.028	37.956	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	2075	GLU	-1	-0.939	-0.976	36.536	-0.047	-0.047	0.000	0.000	0.000	0.000
102	A	2076	THR	0	-0.039	-0.045	35.737	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	2077	GLN	0	-0.052	-0.038	34.218	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	2078	VAL	0	0.014	0.009	31.978	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	2079	VAL	0	-0.027	-0.005	30.917	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	2080	LEU	0	-0.023	-0.009	30.053	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	2081	ILE	0	0.004	-0.008	27.237	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	2082	ASN	0	-0.012	-0.023	26.318	-0.016	-0.016	0.000	0.000	0.000	0.000
109	A	2083	ALA	0	0.039	0.033	25.322	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	2084	VAL	0	-0.029	-0.024	22.710	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	2085	LYS	1	0.849	0.919	21.778	0.099	0.099	0.000	0.000	0.000	0.000
112	A	2086	ASP	-1	-0.880	-0.941	20.729	-0.125	-0.125	0.000	0.000	0.000	0.000
113	A	2087	VAL	0	-0.055	-0.039	19.738	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	2088	ALA	0	0.000	-0.002	17.487	-0.020	-0.020	0.000	0.000	0.000	0.000
115	A	2089	LYN	0	0.015	0.007	16.042	-0.040	-0.040	0.000	0.000	0.000	0.000
116	A	2090	ALA	0	0.011	0.012	15.671	-0.019	-0.019	0.000	0.000	0.000	0.000
117	A	2091	LEU	0	0.005	-0.008	12.847	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	2092	GLY	0	0.012	0.011	11.782	-0.069	-0.069	0.000	0.000	0.000	0.000
119	A	2093	ASP	-1	-0.885	-0.946	10.921	-0.234	-0.234	0.000	0.000	0.000	0.000
120	A	2094	LEU	0	-0.058	-0.017	11.831	0.042	0.042	0.000	0.000	0.000	0.000
121	A	2095	ILE	0	0.012	0.000	6.799	-0.020	-0.020	0.000	0.000	0.000	0.000
122	A	2096	SER	0	-0.042	-0.010	6.922	-0.054	-0.054	0.000	0.000	0.000	0.000
123	A	2097	ALA	0	0.026	0.008	7.620	0.196	0.196	0.000	0.000	0.000	0.000
124	A	2098	THR	0	-0.065	-0.046	7.259	0.077	0.077	0.000	0.000	0.000	0.000
125	A	2099	LYS	1	0.938	0.961	2.479	-0.336	0.568	1.134	-0.448	-1.591	0.001
126	A	2100	ALA	0	-0.040	-0.009	4.857	0.989	1.073	-0.001	-0.002	-0.080	0.000
127	A	2101	ALA	0	-0.019	-0.020	7.283	0.113	0.113	0.000	0.000	0.000	0.000
128	A	2102	ALA	0	0.014	0.013	4.751	-0.246	-0.141	-0.001	-0.005	-0.099	0.000
129	A	2103	GLY	0	-0.030	0.005	6.707	0.187	0.187	0.000	0.000	0.000	0.000
130	A	2104	LYS	1	0.819	0.918	8.295	-0.990	-0.990	0.000	0.000	0.000	0.000
131	A	2105	VAL	0	0.045	0.013	11.758	-0.058	-0.058	0.000	0.000	0.000	0.000
132	A	2106	GLY	0	-0.018	-0.017	15.551	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	2107	ASP	-1	-0.902	-0.952	18.494	0.127	0.127	0.000	0.000	0.000	0.000
134	A	2108	ASP	-1	-0.875	-0.928	13.904	0.366	0.366	0.000	0.000	0.000	0.000
135	A	2109	PRO	0	0.062	0.007	15.824	-0.014	-0.014	0.000	0.000	0.000	0.000
136	A	2110	ALA	0	0.005	0.020	10.814	-0.038	-0.038	0.000	0.000	0.000	0.000
137	A	2111	VAL	0	0.020	0.006	12.943	-0.038	-0.038	0.000	0.000	0.000	0.000
138	A	2112	TRP	0	-0.023	-0.011	14.581	-0.050	-0.050	0.000	0.000	0.000	0.000
139	A	2113	GLN	0	-0.015	-0.030	13.798	-0.043	-0.043	0.000	0.000	0.000	0.000
140	A	2114	LEU	0	-0.011	0.011	10.973	-0.039	-0.039	0.000	0.000	0.000	0.000
141	A	2115	LYS	1	0.936	0.969	13.762	-0.130	-0.130	0.000	0.000	0.000	0.000
142	A	2116	ASN	0	-0.065	-0.025	17.282	-0.028	-0.028	0.000	0.000	0.000	0.000
143	A	2117	SER	0	0.057	0.024	13.822	-0.019	-0.019	0.000	0.000	0.000	0.000
144	A	2118	ALA	0	0.040	0.018	15.600	-0.022	-0.022	0.000	0.000	0.000	0.000
145	A	2119	LYS	1	0.961	0.987	16.929	0.010	0.010	0.000	0.000	0.000	0.000
146	A	2120	VAL	0	0.034	0.031	18.750	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	2121	MET	0	0.017	0.037	16.481	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	2122	VAL	0	0.012	-0.002	18.921	0.000	0.000	0.000	0.000	0.000	0.000
149	A	2123	THR	0	-0.057	-0.032	21.775	0.007	0.007	0.000	0.000	0.000	0.000
150	A	2124	ASN	0	0.002	-0.003	21.258	0.004	0.004	0.000	0.000	0.000	0.000
151	A	2125	VAL	0	0.028	0.016	20.733	0.002	0.002	0.000	0.000	0.000	0.000
152	A	2126	THR	0	-0.056	-0.053	23.586	0.007	0.007	0.000	0.000	0.000	0.000
153	A	2127	SER	0	-0.015	0.004	26.456	0.007	0.007	0.000	0.000	0.000	0.000
154	A	2128	LEU	0	0.062	0.044	24.640	0.004	0.004	0.000	0.000	0.000	0.000
155	A	2129	LEU	0	-0.041	-0.024	26.703	0.005	0.005	0.000	0.000	0.000	0.000
156	A	2130	LYS	1	0.931	0.965	29.494	0.044	0.044	0.000	0.000	0.000	0.000
157	A	2131	THR	0	-0.002	-0.008	30.404	0.005	0.005	0.000	0.000	0.000	0.000
158	A	2132	VAL	0	0.011	0.002	29.833	0.002	0.002	0.000	0.000	0.000	0.000
159	A	2133	LYS	1	0.862	0.915	32.835	0.038	0.038	0.000	0.000	0.000	0.000
160	A	2134	ALA	0	-0.012	-0.007	35.457	0.003	0.003	0.000	0.000	0.000	0.000
161	A	2135	VAL	0	0.051	0.030	34.659	0.002	0.002	0.000	0.000	0.000	0.000
162	A	2136	GLU	-1	-0.790	-0.855	36.998	-0.041	-0.041	0.000	0.000	0.000	0.000
163	A	2137	ASP	-1	-0.822	-0.883	38.750	-0.030	-0.030	0.000	0.000	0.000	0.000
164	A	2138	GLU	-1	-0.798	-0.900	40.740	-0.031	-0.031	0.000	0.000	0.000	0.000
165	A	2139	ALA	0	0.009	0.001	40.755	0.002	0.002	0.000	0.000	0.000	0.000
166	A	2140	THR	0	-0.040	-0.035	42.463	0.002	0.002	0.000	0.000	0.000	0.000
167	A	2141	LYS	1	0.766	0.891	45.005	0.033	0.033	0.000	0.000	0.000	0.000
168	A	2142	GLY	0	0.001	-0.005	47.181	0.002	0.002	0.000	0.000	0.000	0.000
169	A	2143	THR	0	-0.002	-0.013	47.011	0.001	0.001	0.000	0.000	0.000	0.000
170	A	2144	ARG	1	0.870	0.940	43.619	0.031	0.031	0.000	0.000	0.000	0.000
171	A	2145	ALA	0	-0.033	-0.007	49.765	0.001	0.001	0.000	0.000	0.000	0.000
172	A	2146	LEU	0	-0.021	-0.023	52.701	0.001	0.001	0.000	0.000	0.000	0.000
173	A	2147	GLU	-1	-0.841	-0.925	49.130	-0.024	-0.024	0.000	0.000	0.000	0.000
174	A	2148	ALA	0	0.013	0.015	53.589	0.001	0.001	0.000	0.000	0.000	0.000
175	A	2149	THR	0	-0.072	-0.050	55.363	0.001	0.001	0.000	0.000	0.000	0.000
176	A	2150	THR	0	-0.066	-0.029	56.231	0.001	0.001	0.000	0.000	0.000	0.000
177	A	2151	GLU	-1	-0.822	-0.903	56.797	-0.015	-0.015	0.000	0.000	0.000	0.000
178	A	2152	HIS	0	-0.013	-0.007	58.895	0.000	0.000	0.000	0.000	0.000	0.000
179	A	2153	ILE	0	-0.013	-0.016	61.351	0.001	0.001	0.000	0.000	0.000	0.000
180	A	2154	ARG	1	0.838	0.897	56.779	0.018	0.018	0.000	0.000	0.000	0.000
181	A	2155	GLN	0	-0.027	-0.014	61.246	0.000	0.000	0.000	0.000	0.000	0.000
182	A	2156	GLU	-1	-0.766	-0.860	64.695	-0.011	-0.011	0.000	0.000	0.000	0.000
183	A	2157	LEU	0	-0.015	-0.002	66.111	0.001	0.001	0.000	0.000	0.000	0.000
184	A	2158	ALA	0	0.025	0.020	66.693	0.000	0.000	0.000	0.000	0.000	0.000
185	A	2159	VAL	0	0.010	0.005	68.634	0.000	0.000	0.000	0.000	0.000	0.000
186	A	2160	PHE	0	-0.048	-0.012	70.952	0.000	0.000	0.000	0.000	0.000	0.000
187	A	2161	CYS	0	-0.056	-0.038	70.898	0.000	0.000	0.000	0.000	0.000	0.000
188	A	2162	SER	0	-0.057	-0.020	72.465	0.000	0.000	0.000	0.000	0.000	0.000
189	A	2163	PRO	0	-0.004	-0.023	74.303	0.000	0.000	0.000	0.000	0.000	0.000
190	A	2164	GLU	-1	-0.905	-0.918	75.289	-0.009	-0.009	0.000	0.000	0.000	0.000
191	A	2165	PRO	0	-0.007	-0.012	78.480	0.000	0.000	0.000	0.000	0.000	0.000
192	A	2166	PRO	0	0.009	0.017	78.164	0.000	0.000	0.000	0.000	0.000	0.000
193	A	2167	ALA	0	-0.009	-0.016	77.837	0.000	0.000	0.000	0.000	0.000	0.000
194	A	2168	LYS	1	0.768	0.878	78.931	0.009	0.009	0.000	0.000	0.000	0.000
195	A	2169	THR	0	0.013	0.010	81.957	0.000	0.000	0.000	0.000	0.000	0.000
196	A	2170	SER	0	-0.015	-0.018	80.288	0.000	0.000	0.000	0.000	0.000	0.000
197	A	2171	THR	0	0.001	-0.014	83.308	0.000	0.000	0.000	0.000	0.000	0.000
198	A	2172	PRO	0	0.093	0.031	82.894	0.000	0.000	0.000	0.000	0.000	0.000
199	A	2173	GLU	-1	-0.797	-0.884	82.073	-0.009	-0.009	0.000	0.000	0.000	0.000
200	A	2174	ASP	-1	-0.858	-0.915	78.949	-0.010	-0.010	0.000	0.000	0.000	0.000
201	A	2175	PHE	0	0.065	0.035	76.928	0.000	0.000	0.000	0.000	0.000	0.000
202	A	2176	ILE	0	0.010	0.009	77.352	0.000	0.000	0.000	0.000	0.000	0.000
203	A	2177	ARG	1	0.808	0.891	76.781	0.010	0.010	0.000	0.000	0.000	0.000
204	A	2178	MET	0	-0.012	0.002	73.501	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	2179	THR	0	-0.005	-0.016	72.592	0.000	0.000	0.000	0.000	0.000	0.000
206	A	2180	LYS	1	0.921	0.960	72.724	0.011	0.011	0.000	0.000	0.000	0.000
207	A	2181	GLY	0	0.006	0.011	70.857	0.000	0.000	0.000	0.000	0.000	0.000
208	A	2182	ILE	0	0.038	0.019	67.646	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	2183	THR	0	-0.004	0.018	67.630	0.000	0.000	0.000	0.000	0.000	0.000
210	A	2184	MET	0	-0.016	-0.007	67.688	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	2185	ALA	0	0.018	0.010	64.286	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	2186	THR	0	0.013	-0.016	63.056	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	2187	ALA	0	-0.017	-0.003	62.939	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	2188	LYS	1	0.848	0.928	57.194	0.021	0.021	0.000	0.000	0.000	0.000
215	A	2189	ALA	0	0.049	0.018	58.776	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	2190	VAL	0	0.018	0.009	57.965	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	2191	ALA	0	-0.006	0.005	57.978	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	2192	ALA	0	-0.022	-0.009	54.917	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	2193	GLY	0	0.023	0.013	53.528	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	2194	ASN	0	-0.041	-0.042	53.218	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	2195	SER	0	-0.067	-0.056	52.708	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	2196	CYS	0	-0.019	0.005	48.422	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	2197	ARG	1	0.952	0.985	48.675	0.027	0.027	0.000	0.000	0.000	0.000
224	A	2198	GLN	0	0.097	0.046	45.958	0.002	0.002	0.000	0.000	0.000	0.000
225	A	2199	GLU	-1	-0.792	-0.903	49.033	-0.026	-0.026	0.000	0.000	0.000	0.000
226	A	2200	ASP	-1	-0.804	-0.874	51.802	-0.023	-0.023	0.000	0.000	0.000	0.000
227	A	2201	VAL	0	0.019	0.028	51.105	0.001	0.001	0.000	0.000	0.000	0.000
228	A	2202	ILE	0	0.064	0.035	50.032	0.001	0.001	0.000	0.000	0.000	0.000
229	A	2203	ALA	0	-0.044	-0.023	54.236	0.001	0.001	0.000	0.000	0.000	0.000
230	A	2204	THR	0	-0.011	-0.024	56.706	0.001	0.001	0.000	0.000	0.000	0.000
231	A	2205	ALA	0	0.015	0.032	55.631	0.001	0.001	0.000	0.000	0.000	0.000
232	A	2206	ASN	0	0.009	0.011	56.545	0.001	0.001	0.000	0.000	0.000	0.000
233	A	2207	LEU	0	-0.011	0.007	59.997	0.001	0.001	0.000	0.000	0.000	0.000
234	A	2208	SER	0	0.002	-0.016	60.728	0.001	0.001	0.000	0.000	0.000	0.000
235	A	2209	ARG	1	0.874	0.948	57.629	0.017	0.017	0.000	0.000	0.000	0.000
236	A	2210	ARG	1	0.848	0.916	62.996	0.013	0.013	0.000	0.000	0.000	0.000
237	A	2211	ALA	0	0.007	0.005	65.965	0.001	0.001	0.000	0.000	0.000	0.000
238	A	2212	ILE	0	0.032	0.007	65.037	0.000	0.000	0.000	0.000	0.000	0.000
239	A	2213	ALA	0	0.021	0.019	66.787	0.000	0.000	0.000	0.000	0.000	0.000
240	A	2214	ASP	-1	-0.831	-0.910	68.655	-0.012	-0.012	0.000	0.000	0.000	0.000
241	A	2215	MET	0	-0.072	-0.024	70.401	0.001	0.001	0.000	0.000	0.000	0.000
242	A	2216	LEU	0	0.028	0.008	68.518	0.000	0.000	0.000	0.000	0.000	0.000
243	A	2217	ARG	1	0.805	0.870	68.507	0.012	0.012	0.000	0.000	0.000	0.000
244	A	2218	ALA	0	0.036	0.023	74.644	0.000	0.000	0.000	0.000	0.000	0.000
245	A	2219	CYS	0	-0.066	-0.019	75.619	0.000	0.000	0.000	0.000	0.000	0.000
246	A	2220	LYS	1	0.820	0.905	75.282	0.009	0.009	0.000	0.000	0.000	0.000
247	A	2221	GLU	-1	-0.827	-0.910	78.204	-0.009	-0.009	0.000	0.000	0.000	0.000
248	A	2222	ALA	0	0.007	0.008	80.542	0.000	0.000	0.000	0.000	0.000	0.000
249	A	2223	ALA	0	0.003	0.002	80.734	0.000	0.000	0.000	0.000	0.000	0.000
250	A	2224	PHE	0	-0.019	-0.028	79.688	0.000	0.000	0.000	0.000	0.000	0.000
251	A	2225	HIS	0	-0.008	-0.006	83.906	0.000	0.000	0.000	0.000	0.000	0.000
252	A	2226	PRO	0	-0.028	-0.027	86.668	0.000	0.000	0.000	0.000	0.000	0.000
253	A	2227	GLU	-1	-0.900	-0.925	90.124	-0.007	-0.007	0.000	0.000	0.000	0.000
254	A	2228	VAL	0	-0.025	0.010	85.609	0.000	0.000	0.000	0.000	0.000	0.000
255	A	2229	ALA	0	0.045	0.024	88.976	0.000	0.000	0.000	0.000	0.000	0.000
256	A	2230	PRO	0	-0.005	-0.030	87.488	0.000	0.000	0.000	0.000	0.000	0.000
257	A	2231	ASP	-1	-0.855	-0.922	85.929	-0.008	-0.008	0.000	0.000	0.000	0.000
258	A	2232	VAL	0	0.008	0.011	84.842	0.000	0.000	0.000	0.000	0.000	0.000
259	A	2233	ARG	1	0.856	0.920	83.030	0.007	0.007	0.000	0.000	0.000	0.000
260	A	2234	LEU	0	-0.006	0.000	80.584	0.000	0.000	0.000	0.000	0.000	0.000
261	A	2235	ARG	1	0.814	0.871	80.221	0.009	0.009	0.000	0.000	0.000	0.000
262	A	2236	ALA	0	0.013	-0.001	79.128	0.000	0.000	0.000	0.000	0.000	0.000
263	A	2237	LEU	0	0.031	0.008	77.243	0.000	0.000	0.000	0.000	0.000	0.000
264	A	2238	HIS	0	-0.008	0.002	74.996	0.000	0.000	0.000	0.000	0.000	0.000
265	A	2239	TYR	0	0.033	-0.007	74.442	0.000	0.000	0.000	0.000	0.000	0.000
266	A	2240	GLY	0	0.014	0.022	73.491	0.000	0.000	0.000	0.000	0.000	0.000
267	A	2241	ARG	1	0.859	0.911	70.111	0.011	0.011	0.000	0.000	0.000	0.000
268	A	2242	GLU	-1	-0.793	-0.878	69.700	-0.012	-0.012	0.000	0.000	0.000	0.000
269	A	2243	CYS	0	-0.074	-0.022	69.139	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	2244	ALA	0	0.028	0.011	67.019	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	2245	ASN	0	-0.029	-0.024	65.333	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	2246	GLY	0	0.044	0.023	64.332	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	2247	TYR	0	-0.014	-0.043	61.777	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	2248	LEU	0	-0.032	-0.008	60.347	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	2249	GLU	-1	-0.835	-0.894	59.714	-0.016	-0.016	0.000	0.000	0.000	0.000
276	A	2250	LEU	0	-0.037	-0.021	59.228	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	2251	LEU	0	-0.033	-0.021	57.584	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	2252	ASP	-1	-0.778	-0.890	55.319	-0.020	-0.020	0.000	0.000	0.000	0.000
279	A	2253	HIS	0	-0.017	-0.010	54.268	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	2254	VAL	0	-0.020	-0.004	53.729	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	2255	LEU	0	-0.011	-0.005	51.015	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	2256	LEU	0	-0.003	0.013	49.780	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	2257	THR	0	-0.068	-0.059	49.413	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	2258	LEU	0	-0.056	-0.039	48.162	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	2259	GLN	0	-0.042	-0.016	45.266	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	2260	LYS	1	0.950	0.994	44.800	0.028	0.028	0.000	0.000	0.000	0.000
287	A	2261	PRO	0	0.061	0.050	45.285	0.002	0.002	0.000	0.000	0.000	0.000
288	A	2262	ASN	0	0.005	-0.026	48.001	0.000	0.000	0.000	0.000	0.000	0.000
289	A	2263	PRO	0	0.019	-0.016	49.415	0.001	0.001	0.000	0.000	0.000	0.000
290	A	2264	ASP	-1	-0.900	-0.925	52.523	-0.023	-0.023	0.000	0.000	0.000	0.000
291	A	2265	LEU	0	0.043	0.014	50.587	0.001	0.001	0.000	0.000	0.000	0.000
292	A	2266	LYS	1	0.882	0.949	50.051	0.031	0.031	0.000	0.000	0.000	0.000
293	A	2267	GLN	0	-0.006	0.005	55.301	0.002	0.002	0.000	0.000	0.000	0.000
294	A	2268	GLN	0	-0.011	-0.021	55.654	0.002	0.002	0.000	0.000	0.000	0.000
295	A	2269	LEU	0	-0.017	0.023	55.667	0.001	0.001	0.000	0.000	0.000	0.000
296	A	2270	THR	0	-0.012	-0.019	59.638	0.001	0.001	0.000	0.000	0.000	0.000
297	A	2271	GLY	0	-0.037	-0.023	62.380	0.001	0.001	0.000	0.000	0.000	0.000
298	A	2272	HIS	0	0.037	0.011	58.556	0.001	0.001	0.000	0.000	0.000	0.000
299	A	2273	SER	0	-0.006	0.004	63.437	0.001	0.001	0.000	0.000	0.000	0.000
300	A	2274	LYS	1	0.938	0.963	65.181	0.017	0.017	0.000	0.000	0.000	0.000
301	A	2275	ARG	1	0.847	0.922	62.483	0.017	0.017	0.000	0.000	0.000	0.000
302	A	2276	VAL	0	0.030	0.030	65.466	0.001	0.001	0.000	0.000	0.000	0.000
303	A	2277	ALA	0	-0.001	-0.002	68.587	0.001	0.001	0.000	0.000	0.000	0.000
304	A	2278	GLY	0	0.015	0.015	71.188	0.000	0.000	0.000	0.000	0.000	0.000
305	A	2279	SER	0	0.003	0.000	70.903	0.001	0.001	0.000	0.000	0.000	0.000
306	A	2280	VAL	0	-0.001	-0.009	71.394	0.000	0.000	0.000	0.000	0.000	0.000
307	A	2281	THR	0	-0.049	-0.030	74.095	0.000	0.000	0.000	0.000	0.000	0.000
308	A	2282	GLU	-1	-0.824	-0.886	76.686	-0.010	-0.010	0.000	0.000	0.000	0.000
309	A	2283	LEU	0	-0.001	0.002	73.787	0.000	0.000	0.000	0.000	0.000	0.000
310	A	2284	ILE	0	-0.014	-0.012	76.723	0.000	0.000	0.000	0.000	0.000	0.000
311	A	2285	GLN	0	-0.033	-0.010	79.967	0.001	0.001	0.000	0.000	0.000	0.000
312	A	2286	ALA	0	-0.023	-0.007	80.922	0.000	0.000	0.000	0.000	0.000	0.000
313	A	2287	ALA	0	0.020	0.003	81.174	0.000	0.000	0.000	0.000	0.000	0.000
314	A	2288	GLU	-1	-0.852	-0.945	83.213	-0.009	-0.009	0.000	0.000	0.000	0.000
315	A	2289	ALA	0	-0.024	-0.002	85.859	0.000	0.000	0.000	0.000	0.000	0.000
316	A	2290	MET	0	-0.080	-0.021	82.006	0.000	0.000	0.000	0.000	0.000	0.000
317	A	2291	LYS	1	0.758	0.895	85.884	0.009	0.009	0.000	0.000	0.000	0.000

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