FMO DATABASE

FMODB ID: JQN79

Calculation Name: 1G61-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1G61

Chain ID: A

ChEMBL ID:

UniProt ID: Q60357

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	225
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2673182.408293
FMO2-HF: Nuclear repulsion	2589397.930558
FMO2-HF: Total energy	-83784.477735
FMO2-MP2: Total energy	-84031.916705

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:2003:MET)

Summations of interaction energy for fragment #1(A:2003:MET)

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.
-16.371	-8.205	6.602	-4.691	-10.077	-0.032

Interaction energy analysis for fragmet #1(A:2003:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.012 / q_NPA : -0.005

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	2005	ILE	0	-0.011	0.013	3.892	0.805	2.446	-0.018	-0.863	-0.760	0.001
4	A	2006	ARG	1	0.807	0.909	7.115	-0.170	-0.170	0.000	0.000	0.000	0.000
5	A	2007	LYS	1	0.814	0.893	10.547	-0.023	-0.023	0.000	0.000	0.000	0.000
6	A	2008	TYR	0	-0.037	-0.053	13.287	-0.038	-0.038	0.000	0.000	0.000	0.000
7	A	2009	PHE	0	0.042	0.039	14.067	0.019	0.019	0.000	0.000	0.000	0.000
8	A	2010	SER	0	0.004	0.001	18.286	-0.005	-0.005	0.000	0.000	0.000	0.000
9	A	2011	GLY	0	-0.015	-0.009	20.168	0.002	0.002	0.000	0.000	0.000	0.000
10	A	2012	ILE	0	-0.037	-0.021	20.435	-0.006	-0.006	0.000	0.000	0.000	0.000
11	A	2013	PRO	0	0.024	0.017	17.158	-0.007	-0.007	0.000	0.000	0.000	0.000
12	A	2014	THR	0	-0.028	-0.013	16.941	-0.032	-0.032	0.000	0.000	0.000	0.000
13	A	2015	ILE	0	0.012	-0.002	12.768	0.019	0.019	0.000	0.000	0.000	0.000
14	A	2016	GLY	0	0.064	0.040	16.205	0.007	0.007	0.000	0.000	0.000	0.000
15	A	2017	VAL	0	-0.037	-0.016	16.681	0.020	0.020	0.000	0.000	0.000	0.000
16	A	2018	LEU	0	-0.047	-0.031	18.970	0.018	0.018	0.000	0.000	0.000	0.000
17	A	2019	ALA	0	-0.021	0.003	15.912	0.015	0.015	0.000	0.000	0.000	0.000
18	A	2020	LEU	0	0.011	0.012	15.553	-0.015	-0.015	0.000	0.000	0.000	0.000
19	A	2021	THR	0	-0.021	-0.029	10.680	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	2022	THR	0	0.057	0.016	13.579	0.016	0.016	0.000	0.000	0.000	0.000
21	A	2023	GLU	-1	-0.745	-0.830	10.153	-0.133	-0.133	0.000	0.000	0.000	0.000
22	A	2024	GLU	-1	-0.835	-0.869	12.325	-0.061	-0.061	0.000	0.000	0.000	0.000
23	A	2025	ILE	0	-0.029	-0.024	14.947	0.007	0.007	0.000	0.000	0.000	0.000
24	A	2026	THR	0	0.042	0.005	12.704	-0.057	-0.057	0.000	0.000	0.000	0.000
25	A	2027	LEU	0	-0.047	-0.004	15.386	0.036	0.036	0.000	0.000	0.000	0.000
26	A	2028	LEU	0	0.042	0.006	14.789	-0.019	-0.019	0.000	0.000	0.000	0.000
27	A	2029	PRO	0	0.060	0.043	18.866	0.015	0.015	0.000	0.000	0.000	0.000
28	A	2030	ILE	0	0.006	-0.014	21.659	0.006	0.006	0.000	0.000	0.000	0.000
29	A	2031	PHE	0	-0.032	-0.017	21.371	0.006	0.006	0.000	0.000	0.000	0.000
30	A	2032	LEU	0	-0.034	0.014	17.052	0.006	0.006	0.000	0.000	0.000	0.000
31	A	2033	ASP	-1	-0.824	-0.916	19.465	0.043	0.043	0.000	0.000	0.000	0.000
32	A	2034	LYS	1	0.819	0.879	19.385	-0.013	-0.013	0.000	0.000	0.000	0.000
33	A	2035	ASP	-1	-0.843	-0.905	16.586	0.106	0.106	0.000	0.000	0.000	0.000
34	A	2036	ASP	-1	-0.826	-0.935	14.781	0.033	0.033	0.000	0.000	0.000	0.000
35	A	2037	VAL	0	-0.069	-0.029	14.317	-0.031	-0.031	0.000	0.000	0.000	0.000
36	A	2038	ASN	0	-0.060	-0.037	13.731	-0.044	-0.044	0.000	0.000	0.000	0.000
37	A	2039	GLU	-1	-0.799	-0.895	10.258	0.247	0.247	0.000	0.000	0.000	0.000
38	A	2040	VAL	0	-0.017	-0.003	8.910	-0.039	-0.039	0.000	0.000	0.000	0.000
39	A	2041	SER	0	-0.056	-0.052	9.662	-0.108	-0.108	0.000	0.000	0.000	0.000
40	A	2042	GLU	-1	-0.960	-0.984	7.605	0.426	0.426	0.000	0.000	0.000	0.000
41	A	2043	VAL	0	-0.016	-0.007	3.683	-0.277	-0.040	0.009	-0.052	-0.194	0.000
42	A	2044	LEU	0	-0.030	0.007	4.720	-1.080	-1.015	-0.001	-0.005	-0.058	0.000
43	A	2045	GLU	-1	-0.897	-0.943	7.059	-0.073	-0.073	0.000	0.000	0.000	0.000
44	A	2046	THR	0	-0.040	0.011	9.509	0.072	0.072	0.000	0.000	0.000	0.000
45	A	2047	LYS	1	0.881	0.946	12.624	0.048	0.048	0.000	0.000	0.000	0.000
46	A	2048	CYS	0	-0.005	0.012	14.125	-0.022	-0.022	0.000	0.000	0.000	0.000
47	A	2049	LEU	0	-0.009	0.002	16.816	0.022	0.022	0.000	0.000	0.000	0.000
48	A	2050	GLN	0	-0.032	-0.007	20.041	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	2051	THR	0	-0.022	-0.039	21.769	0.014	0.014	0.000	0.000	0.000	0.000
50	A	2052	ASN	0	-0.007	0.014	24.218	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	2053	ILE	0	0.009	-0.002	24.195	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	2054	GLY	0	0.001	0.000	27.933	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	2055	GLY	0	0.019	0.012	31.275	0.000	0.000	0.000	0.000	0.000	0.000
54	A	2056	SER	0	-0.090	-0.045	28.689	0.000	0.000	0.000	0.000	0.000	0.000
55	A	2057	SER	0	0.062	0.020	24.287	0.000	0.000	0.000	0.000	0.000	0.000
56	A	2058	LEU	0	-0.064	-0.022	23.380	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	2059	VAL	0	0.042	0.000	20.999	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	2060	GLY	0	0.002	0.026	19.393	0.000	0.000	0.000	0.000	0.000	0.000
59	A	2061	SER	0	0.021	-0.029	20.136	0.001	0.001	0.000	0.000	0.000	0.000
60	A	2062	LEU	0	-0.078	-0.035	22.922	0.008	0.008	0.000	0.000	0.000	0.000
61	A	2063	SER	0	-0.067	-0.036	22.528	0.008	0.008	0.000	0.000	0.000	0.000
62	A	2064	VAL	0	0.028	0.000	20.265	-0.012	-0.012	0.000	0.000	0.000	0.000
63	A	2065	ALA	0	-0.021	-0.003	18.316	0.012	0.012	0.000	0.000	0.000	0.000
64	A	2066	ASN	0	-0.011	-0.030	17.643	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	2067	LYS	1	0.808	0.879	15.930	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	2068	TYR	0	-0.033	-0.011	19.412	0.011	0.011	0.000	0.000	0.000	0.000
67	A	2069	GLY	0	0.050	0.041	22.350	0.005	0.005	0.000	0.000	0.000	0.000
68	A	2070	LEU	0	-0.040	-0.019	21.793	-0.010	-0.010	0.000	0.000	0.000	0.000
69	A	2071	LEU	0	0.010	0.023	23.828	0.007	0.007	0.000	0.000	0.000	0.000
70	A	2072	LEU	0	0.025	0.015	24.997	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	2073	PRO	0	0.036	0.024	27.443	0.004	0.004	0.000	0.000	0.000	0.000
72	A	2074	LYS	1	0.868	0.922	30.271	0.037	0.037	0.000	0.000	0.000	0.000
73	A	2075	ILE	0	-0.072	-0.043	31.034	0.002	0.002	0.000	0.000	0.000	0.000
74	A	2076	VAL	0	-0.036	-0.003	29.305	0.000	0.000	0.000	0.000	0.000	0.000
75	A	2077	GLU	-1	-0.902	-0.956	31.775	-0.024	-0.024	0.000	0.000	0.000	0.000
76	A	2078	ASP	-1	-0.910	-0.966	32.939	-0.020	-0.020	0.000	0.000	0.000	0.000
77	A	2079	GLU	-1	-0.945	-0.969	32.483	-0.016	-0.016	0.000	0.000	0.000	0.000
78	A	2080	GLU	-1	-0.747	-0.870	28.919	-0.040	-0.040	0.000	0.000	0.000	0.000
79	A	2081	LEU	0	0.001	-0.002	28.790	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	2082	ASP	-1	-0.845	-0.921	30.083	-0.016	-0.016	0.000	0.000	0.000	0.000
81	A	2083	ARG	1	0.842	0.922	24.951	0.029	0.029	0.000	0.000	0.000	0.000
82	A	2084	ILE	0	0.006	0.002	24.805	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	2085	LYS	1	0.889	0.940	26.104	0.019	0.019	0.000	0.000	0.000	0.000
84	A	2086	ASN	0	-0.074	-0.038	28.268	0.002	0.002	0.000	0.000	0.000	0.000
85	A	2087	PHE	0	0.014	0.003	18.850	0.005	0.005	0.000	0.000	0.000	0.000
86	A	2088	LEU	0	0.019	0.022	22.358	0.000	0.000	0.000	0.000	0.000	0.000
87	A	2089	LYS	1	0.854	0.917	24.716	0.005	0.005	0.000	0.000	0.000	0.000
88	A	2090	GLU	-1	-0.844	-0.908	25.610	0.002	0.002	0.000	0.000	0.000	0.000
89	A	2091	ASN	0	-0.068	-0.037	20.799	0.005	0.005	0.000	0.000	0.000	0.000
90	A	2092	ASN	0	-0.088	-0.044	22.544	0.003	0.003	0.000	0.000	0.000	0.000
91	A	2093	LEU	0	-0.033	-0.016	19.520	0.002	0.002	0.000	0.000	0.000	0.000
92	A	2094	ASP	-1	-0.930	-0.963	23.583	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	2095	LEU	0	-0.005	0.000	21.603	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	2096	ASN	0	-0.027	-0.010	25.741	0.003	0.003	0.000	0.000	0.000	0.000
95	A	2097	VAL	0	-0.061	-0.034	26.262	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	2098	GLU	-1	-0.795	-0.884	27.964	-0.023	-0.023	0.000	0.000	0.000	0.000
97	A	2099	ILE	0	-0.051	-0.019	28.993	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	2100	ILE	0	0.035	0.022	28.766	0.003	0.003	0.000	0.000	0.000	0.000
99	A	2101	LYS	1	0.769	0.859	31.697	0.025	0.025	0.000	0.000	0.000	0.000
100	A	2102	SER	0	0.009	0.006	32.194	0.002	0.002	0.000	0.000	0.000	0.000
101	A	2103	LYS	1	0.887	0.922	34.612	0.028	0.028	0.000	0.000	0.000	0.000
102	A	2104	ASN	0	0.035	0.009	30.935	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	2105	THR	0	0.028	0.013	30.586	0.001	0.001	0.000	0.000	0.000	0.000
104	A	2106	ALA	0	0.008	0.025	26.823	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	2107	LEU	0	0.035	-0.002	25.520	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	2108	GLY	0	0.070	0.048	21.727	0.000	0.000	0.000	0.000	0.000	0.000
107	A	2109	ASN	0	-0.018	-0.009	21.181	-0.022	-0.022	0.000	0.000	0.000	0.000
108	A	2110	LEU	0	-0.076	-0.032	23.520	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	2111	ILE	0	-0.008	-0.003	22.110	0.009	0.009	0.000	0.000	0.000	0.000
110	A	2112	LEU	0	0.003	0.020	16.881	-0.013	-0.013	0.000	0.000	0.000	0.000
111	A	2113	THR	0	0.011	-0.010	18.086	0.019	0.019	0.000	0.000	0.000	0.000
112	A	2114	ASN	0	-0.003	-0.002	14.926	-0.020	-0.020	0.000	0.000	0.000	0.000
113	A	2115	ASP	-1	-0.782	-0.874	15.956	-0.023	-0.023	0.000	0.000	0.000	0.000
114	A	2116	LYS	1	0.755	0.858	14.836	-0.096	-0.096	0.000	0.000	0.000	0.000
115	A	2117	GLY	0	0.037	0.026	19.608	0.003	0.003	0.000	0.000	0.000	0.000
116	A	2118	ALA	0	-0.023	-0.016	20.018	-0.011	-0.011	0.000	0.000	0.000	0.000
117	A	2119	LEU	0	0.015	0.022	22.238	0.006	0.006	0.000	0.000	0.000	0.000
118	A	2120	ILE	0	-0.030	-0.020	23.686	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	2121	SER	0	0.093	0.045	26.437	0.004	0.004	0.000	0.000	0.000	0.000
120	A	2122	PRO	0	0.016	-0.010	28.775	0.004	0.004	0.000	0.000	0.000	0.000
121	A	2123	GLU	-1	-0.939	-0.954	31.588	-0.048	-0.048	0.000	0.000	0.000	0.000
122	A	2124	LEU	0	-0.013	-0.015	28.045	0.003	0.003	0.000	0.000	0.000	0.000
123	A	2125	LYS	1	0.887	0.934	31.983	0.029	0.029	0.000	0.000	0.000	0.000
124	A	2126	ASP	-1	-0.899	-0.939	33.812	-0.025	-0.025	0.000	0.000	0.000	0.000
125	A	2127	PHE	0	-0.014	-0.013	32.087	0.001	0.001	0.000	0.000	0.000	0.000
126	A	2128	LYS	1	0.831	0.920	30.134	0.023	0.023	0.000	0.000	0.000	0.000
127	A	2129	LYS	1	0.888	0.927	30.676	0.013	0.013	0.000	0.000	0.000	0.000
128	A	2130	ASP	-1	-0.849	-0.919	31.908	-0.024	-0.024	0.000	0.000	0.000	0.000
129	A	2131	ILE	0	-0.019	-0.019	26.061	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	2132	GLU	-1	-0.873	-0.936	27.116	-0.021	-0.021	0.000	0.000	0.000	0.000
131	A	2133	ASP	-1	-0.866	-0.915	28.222	-0.011	-0.011	0.000	0.000	0.000	0.000
132	A	2134	SER	0	-0.057	-0.025	26.775	0.000	0.000	0.000	0.000	0.000	0.000
133	A	2135	LEU	0	0.027	0.006	21.886	0.001	0.001	0.000	0.000	0.000	0.000
134	A	2136	ASN	0	-0.034	-0.011	23.553	0.003	0.003	0.000	0.000	0.000	0.000
135	A	2137	VAL	0	-0.027	0.000	21.208	0.007	0.007	0.000	0.000	0.000	0.000
136	A	2138	GLU	-1	-0.846	-0.912	24.505	-0.008	-0.008	0.000	0.000	0.000	0.000
137	A	2139	VAL	0	0.009	0.014	24.510	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	2140	GLU	-1	-0.860	-0.943	26.045	-0.022	-0.022	0.000	0.000	0.000	0.000
139	A	2141	ILE	0	-0.047	-0.017	27.136	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	2142	GLY	0	-0.011	-0.013	27.828	0.003	0.003	0.000	0.000	0.000	0.000
141	A	2143	THR	0	-0.074	-0.035	26.901	0.001	0.001	0.000	0.000	0.000	0.000
142	A	2144	ILE	0	-0.001	-0.002	20.807	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	2145	ALA	0	-0.009	-0.014	24.136	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	2146	GLU	-1	-0.944	-0.967	26.017	-0.060	-0.060	0.000	0.000	0.000	0.000
145	A	2147	LEU	0	-0.066	-0.022	25.022	0.005	0.005	0.000	0.000	0.000	0.000
146	A	2148	PRO	0	0.031	0.006	26.663	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	2149	THR	0	-0.051	-0.022	24.907	0.000	0.000	0.000	0.000	0.000	0.000
148	A	2150	VAL	0	0.059	0.016	22.740	-0.012	-0.012	0.000	0.000	0.000	0.000
149	A	2151	GLY	0	0.025	0.036	19.804	-0.011	-0.011	0.000	0.000	0.000	0.000
150	A	2152	SER	0	-0.011	-0.025	18.947	-0.015	-0.015	0.000	0.000	0.000	0.000
151	A	2153	ASN	0	-0.067	-0.050	19.761	-0.021	-0.021	0.000	0.000	0.000	0.000
152	A	2154	ALA	0	0.018	0.008	17.048	0.000	0.000	0.000	0.000	0.000	0.000
153	A	2155	VAL	0	0.014	0.018	10.789	-0.010	-0.010	0.000	0.000	0.000	0.000
154	A	2156	VAL	0	-0.018	0.002	13.010	0.020	0.020	0.000	0.000	0.000	0.000
155	A	2157	THR	0	0.065	0.059	8.192	0.011	0.011	0.000	0.000	0.000	0.000
156	A	2158	ASN	0	-0.049	-0.059	11.482	0.037	0.037	0.000	0.000	0.000	0.000
157	A	2159	LYS	1	0.807	0.917	4.394	-3.808	-3.580	0.005	-0.055	-0.178	0.000
158	A	2160	GLY	0	0.060	0.018	10.721	0.024	0.024	0.000	0.000	0.000	0.000
159	A	2161	CYS	0	-0.059	-0.029	11.555	-0.043	-0.043	0.000	0.000	0.000	0.000
160	A	2162	LEU	0	0.033	0.027	11.801	-0.015	-0.015	0.000	0.000	0.000	0.000
161	A	2163	THR	0	0.021	-0.005	14.169	0.009	0.009	0.000	0.000	0.000	0.000
162	A	2164	HIS	0	0.109	0.043	17.697	-0.021	-0.021	0.000	0.000	0.000	0.000
163	A	2165	PRO	0	-0.036	-0.016	20.343	0.007	0.007	0.000	0.000	0.000	0.000
164	A	2166	LEU	0	-0.057	-0.036	21.303	0.006	0.006	0.000	0.000	0.000	0.000
165	A	2167	VAL	0	0.006	0.024	21.477	0.009	0.009	0.000	0.000	0.000	0.000
166	A	2168	GLU	-1	-0.911	-0.946	23.736	-0.074	-0.074	0.000	0.000	0.000	0.000
167	A	2169	ASP	-1	-0.873	-0.952	23.597	-0.094	-0.094	0.000	0.000	0.000	0.000
168	A	2170	ASP	-1	-0.905	-0.944	24.309	-0.052	-0.052	0.000	0.000	0.000	0.000
169	A	2171	GLU	-1	-0.775	-0.890	24.246	-0.077	-0.077	0.000	0.000	0.000	0.000
170	A	2172	LEU	0	-0.015	-0.013	18.563	0.000	0.000	0.000	0.000	0.000	0.000
171	A	2173	GLU	-1	-0.893	-0.955	21.047	-0.022	-0.022	0.000	0.000	0.000	0.000
172	A	2174	PHE	0	-0.045	-0.023	22.765	0.011	0.011	0.000	0.000	0.000	0.000
173	A	2175	LEU	0	0.005	0.000	19.580	0.005	0.005	0.000	0.000	0.000	0.000
174	A	2176	LYS	1	0.820	0.915	16.866	-0.008	-0.008	0.000	0.000	0.000	0.000
175	A	2177	SER	0	-0.011	-0.005	19.404	0.019	0.019	0.000	0.000	0.000	0.000
176	A	2178	LEU	0	-0.006	0.014	22.068	0.010	0.010	0.000	0.000	0.000	0.000
177	A	2179	PHE	0	-0.006	-0.012	16.963	0.004	0.004	0.000	0.000	0.000	0.000
178	A	2180	LYS	1	0.796	0.888	17.685	0.014	0.014	0.000	0.000	0.000	0.000
179	A	2181	VAL	0	-0.047	0.008	14.003	0.034	0.034	0.000	0.000	0.000	0.000
180	A	2182	GLU	-1	-0.849	-0.932	13.428	0.049	0.049	0.000	0.000	0.000	0.000
181	A	2183	TYR	0	-0.056	-0.004	7.833	0.110	0.110	0.000	0.000	0.000	0.000
182	A	2184	ILE	0	0.004	-0.001	12.114	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	2185	GLY	0	0.004	0.006	14.499	-0.019	-0.019	0.000	0.000	0.000	0.000
184	A	2186	LYS	1	0.809	0.904	15.606	0.121	0.121	0.000	0.000	0.000	0.000
185	A	2187	GLY	0	-0.017	-0.017	16.403	-0.011	-0.011	0.000	0.000	0.000	0.000
186	A	2188	THR	0	-0.067	-0.049	16.779	0.020	0.020	0.000	0.000	0.000	0.000
187	A	2189	ALA	0	0.035	0.018	14.288	-0.050	-0.050	0.000	0.000	0.000	0.000
188	A	2190	ASN	0	-0.017	-0.035	15.609	0.028	0.028	0.000	0.000	0.000	0.000
189	A	2191	LYS	1	0.916	0.961	17.375	0.121	0.121	0.000	0.000	0.000	0.000
190	A	2192	GLY	0	0.010	0.006	19.086	0.020	0.020	0.000	0.000	0.000	0.000
191	A	2193	THR	0	-0.069	-0.028	19.408	0.018	0.018	0.000	0.000	0.000	0.000
192	A	2194	THR	0	0.040	0.004	19.210	-0.020	-0.020	0.000	0.000	0.000	0.000
193	A	2195	SER	0	-0.021	0.007	20.091	0.000	0.000	0.000	0.000	0.000	0.000
194	A	2196	VAL	0	0.045	0.011	14.860	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	2197	GLY	0	0.061	0.055	15.230	-0.036	-0.036	0.000	0.000	0.000	0.000
196	A	2198	ALA	0	-0.037	-0.028	16.430	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	2199	CYS	0	-0.113	-0.060	15.550	0.025	0.025	0.000	0.000	0.000	0.000
198	A	2200	ILE	0	-0.009	-0.010	9.733	-0.031	-0.031	0.000	0.000	0.000	0.000
199	A	2201	ILE	0	0.000	0.017	10.688	0.082	0.082	0.000	0.000	0.000	0.000
200	A	2202	ALA	0	0.016	-0.006	7.246	-0.206	-0.206	0.000	0.000	0.000	0.000
201	A	2203	ASN	0	-0.002	-0.016	7.039	0.032	0.032	0.000	0.000	0.000	0.000
202	A	2204	SER	0	-0.073	-0.079	6.613	-0.027	-0.027	0.000	0.000	0.000	0.000
203	A	2205	LYS	1	0.811	0.898	4.544	1.149	1.439	-0.001	-0.025	-0.264	0.000
204	A	2206	GLY	0	0.055	0.024	2.502	-5.658	-3.368	0.914	-1.391	-1.813	-0.012
205	A	2207	ALA	0	-0.020	-0.023	3.496	1.479	1.767	0.003	0.029	-0.320	0.000
206	A	2208	VAL	0	0.007	0.009	5.945	-0.012	-0.012	0.000	0.000	0.000	0.000
207	A	2209	VAL	0	-0.008	-0.004	8.714	0.030	0.030	0.000	0.000	0.000	0.000
208	A	2210	GLY	0	0.046	0.031	10.935	0.105	0.105	0.000	0.000	0.000	0.000
209	A	2211	GLY	0	0.009	-0.006	13.601	-0.023	-0.023	0.000	0.000	0.000	0.000
210	A	2212	ASP	-1	-0.870	-0.924	14.634	-0.091	-0.091	0.000	0.000	0.000	0.000
211	A	2213	THR	0	-0.037	0.002	12.078	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	2214	THR	0	-0.039	-0.041	13.320	0.004	0.004	0.000	0.000	0.000	0.000
213	A	2215	GLY	0	-0.011	-0.010	12.141	-0.044	-0.044	0.000	0.000	0.000	0.000
214	A	2216	PRO	0	0.024	-0.011	12.124	-0.078	-0.078	0.000	0.000	0.000	0.000
215	A	2217	GLU	-1	-0.693	-0.799	13.562	-0.268	-0.268	0.000	0.000	0.000	0.000
216	A	2218	LEU	0	0.024	0.011	6.282	0.075	0.075	0.000	0.000	0.000	0.000
217	A	2219	LEU	0	0.002	0.011	8.695	-0.172	-0.172	0.000	0.000	0.000	0.000
218	A	2220	ILE	0	0.025	0.012	9.459	-0.043	-0.043	0.000	0.000	0.000	0.000
219	A	2221	ILE	0	0.005	-0.004	7.641	0.054	0.054	0.000	0.000	0.000	0.000
220	A	2222	GLU	-1	-0.883	-0.909	3.744	-4.537	-4.006	0.005	-0.206	-0.331	-0.001
221	A	2223	ASP	-1	-0.919	-0.959	6.641	-0.259	-0.259	0.000	0.000	0.000	0.000
222	A	2224	ALA	0	-0.057	-0.026	8.950	0.168	0.168	0.000	0.000	0.000	0.000
223	A	2225	LEU	0	-0.016	-0.016	6.979	0.077	0.077	0.000	0.000	0.000	0.000
224	A	2226	GLY	0	0.010	0.012	6.663	0.186	0.186	0.000	0.000	0.000	0.000
225	A	2227	LEU	0	-0.138	-0.108	2.569	-4.098	-1.502	5.686	-2.123	-6.159	-0.020

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Interactive mode: IFIE and PIEDA for fragment #1(A:2003:MET)