FMO DATABASE

FMODB ID: NNKJQ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2671048.211217
FMO2-HF: Nuclear repulsion	2587264.239194
FMO2-HF: Total energy	-83783.972022
FMO2-MP2: Total energy	-84031.550074

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.
-12.24	-4.594	3.944	-3.841	-7.747	-0.022

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 : 0.007 / q_NPA : -0.003

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	-0.019	0.011	3.821	-0.071	1.790	-0.028	-0.970	-0.862	0.002
4	A	2006	ARG	1	0.851	0.925	6.425	-0.026	-0.026	0.000	0.000	0.000	0.000
5	A	2007	LYS	1	0.812	0.882	10.001	0.509	0.509	0.000	0.000	0.000	0.000
6	A	2008	TYR	0	-0.073	-0.058	12.700	0.035	0.035	0.000	0.000	0.000	0.000
7	A	2009	PHE	0	0.056	0.021	13.888	-0.022	-0.022	0.000	0.000	0.000	0.000
8	A	2010	SER	0	0.038	0.008	18.208	0.026	0.026	0.000	0.000	0.000	0.000
9	A	2011	GLY	0	-0.013	-0.007	19.961	0.021	0.021	0.000	0.000	0.000	0.000
10	A	2012	ILE	0	-0.026	-0.002	20.705	0.020	0.020	0.000	0.000	0.000	0.000
11	A	2013	PRO	0	0.039	0.021	17.600	-0.035	-0.035	0.000	0.000	0.000	0.000
12	A	2014	THR	0	-0.034	-0.011	17.103	-0.017	-0.017	0.000	0.000	0.000	0.000
13	A	2015	ILE	0	0.026	0.001	12.925	0.016	0.016	0.000	0.000	0.000	0.000
14	A	2016	GLY	0	0.039	0.032	16.165	-0.017	-0.017	0.000	0.000	0.000	0.000
15	A	2017	VAL	0	-0.013	-0.019	16.821	0.021	0.021	0.000	0.000	0.000	0.000
16	A	2018	LEU	0	-0.055	-0.033	18.761	0.014	0.014	0.000	0.000	0.000	0.000
17	A	2019	ALA	0	-0.032	-0.005	15.760	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	2020	LEU	0	0.025	0.028	15.731	0.015	0.015	0.000	0.000	0.000	0.000
19	A	2021	THR	0	-0.050	-0.047	10.576	-0.041	-0.041	0.000	0.000	0.000	0.000
20	A	2022	THR	0	0.048	0.028	13.908	0.041	0.041	0.000	0.000	0.000	0.000
21	A	2023	GLU	-1	-0.732	-0.844	10.249	-0.221	-0.221	0.000	0.000	0.000	0.000
22	A	2024	GLU	-1	-0.878	-0.923	12.503	-0.238	-0.238	0.000	0.000	0.000	0.000
23	A	2025	ILE	0	-0.030	-0.020	15.071	-0.028	-0.028	0.000	0.000	0.000	0.000
24	A	2026	THR	0	0.029	-0.001	12.570	-0.030	-0.030	0.000	0.000	0.000	0.000
25	A	2027	LEU	0	-0.050	-0.002	15.240	0.025	0.025	0.000	0.000	0.000	0.000
26	A	2028	LEU	0	0.037	0.010	14.389	-0.016	-0.016	0.000	0.000	0.000	0.000
27	A	2029	PRO	0	0.046	0.016	18.512	0.034	0.034	0.000	0.000	0.000	0.000
28	A	2030	ILE	0	0.026	0.006	21.128	-0.017	-0.017	0.000	0.000	0.000	0.000
29	A	2031	PHE	0	-0.047	-0.020	21.149	0.003	0.003	0.000	0.000	0.000	0.000
30	A	2032	LEU	0	-0.025	0.011	16.464	0.006	0.006	0.000	0.000	0.000	0.000
31	A	2033	ASP	-1	-0.833	-0.912	19.055	-0.278	-0.278	0.000	0.000	0.000	0.000
32	A	2034	LYS	1	0.844	0.897	18.575	0.248	0.248	0.000	0.000	0.000	0.000
33	A	2035	ASP	-1	-0.865	-0.922	16.166	-0.353	-0.353	0.000	0.000	0.000	0.000
34	A	2036	ASP	-1	-0.822	-0.910	14.514	-0.458	-0.458	0.000	0.000	0.000	0.000
35	A	2037	VAL	0	-0.093	-0.053	13.566	-0.088	-0.088	0.000	0.000	0.000	0.000
36	A	2038	ASN	0	-0.030	-0.021	13.407	-0.057	-0.057	0.000	0.000	0.000	0.000
37	A	2039	GLU	-1	-0.807	-0.886	10.215	-0.686	-0.686	0.000	0.000	0.000	0.000
38	A	2040	VAL	0	-0.028	-0.019	8.791	-0.270	-0.270	0.000	0.000	0.000	0.000
39	A	2041	SER	0	-0.068	-0.043	9.051	-0.168	-0.168	0.000	0.000	0.000	0.000
40	A	2042	GLU	-1	-0.977	-0.990	7.223	-1.070	-1.070	0.000	0.000	0.000	0.000
41	A	2043	VAL	0	-0.024	-0.010	3.133	-0.682	-0.324	0.073	-0.096	-0.335	-0.001
42	A	2044	LEU	0	-0.035	-0.013	4.712	-0.681	-0.570	-0.001	-0.006	-0.103	0.000
43	A	2045	GLU	-1	-0.889	-0.938	6.367	-0.654	-0.654	0.000	0.000	0.000	0.000
44	A	2046	THR	0	-0.039	0.012	9.137	0.230	0.230	0.000	0.000	0.000	0.000
45	A	2047	LYS	1	0.869	0.931	12.337	0.263	0.263	0.000	0.000	0.000	0.000
46	A	2048	CYS	0	0.000	0.016	13.830	-0.011	-0.011	0.000	0.000	0.000	0.000
47	A	2049	LEU	0	0.010	0.014	16.523	0.033	0.033	0.000	0.000	0.000	0.000
48	A	2050	GLN	0	-0.048	-0.024	19.784	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	2051	THR	0	0.011	-0.021	21.527	0.026	0.026	0.000	0.000	0.000	0.000
50	A	2052	ASN	0	-0.007	0.018	24.017	-0.020	-0.020	0.000	0.000	0.000	0.000
51	A	2053	ILE	0	0.005	-0.011	24.005	0.000	0.000	0.000	0.000	0.000	0.000
52	A	2054	GLY	0	-0.014	-0.008	27.830	0.001	0.001	0.000	0.000	0.000	0.000
53	A	2055	GLY	0	0.006	0.003	30.776	0.005	0.005	0.000	0.000	0.000	0.000
54	A	2056	SER	0	-0.104	-0.050	28.324	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	2057	SER	0	0.060	0.019	23.999	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	2058	LEU	0	-0.052	-0.018	23.148	-0.019	-0.019	0.000	0.000	0.000	0.000
57	A	2059	VAL	0	0.057	0.008	20.614	0.013	0.013	0.000	0.000	0.000	0.000
58	A	2060	GLY	0	0.010	0.017	19.370	0.006	0.006	0.000	0.000	0.000	0.000
59	A	2061	SER	0	-0.001	-0.029	20.126	0.016	0.016	0.000	0.000	0.000	0.000
60	A	2062	LEU	0	-0.074	-0.030	23.231	0.019	0.019	0.000	0.000	0.000	0.000
61	A	2063	SER	0	-0.072	-0.035	22.632	0.008	0.008	0.000	0.000	0.000	0.000
62	A	2064	VAL	0	0.023	0.009	20.532	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	2065	ALA	0	-0.016	-0.006	18.726	0.006	0.006	0.000	0.000	0.000	0.000
64	A	2066	ASN	0	0.005	-0.008	17.593	-0.015	-0.015	0.000	0.000	0.000	0.000
65	A	2067	LYS	1	0.883	0.938	17.192	0.008	0.008	0.000	0.000	0.000	0.000
66	A	2068	TYR	0	-0.047	-0.018	19.138	0.001	0.001	0.000	0.000	0.000	0.000
67	A	2069	GLY	0	0.079	0.059	22.214	0.003	0.003	0.000	0.000	0.000	0.000
68	A	2070	LEU	0	-0.058	-0.026	21.905	-0.016	-0.016	0.000	0.000	0.000	0.000
69	A	2071	LEU	0	0.012	0.014	23.885	0.011	0.011	0.000	0.000	0.000	0.000
70	A	2072	LEU	0	0.023	0.009	25.253	-0.013	-0.013	0.000	0.000	0.000	0.000
71	A	2073	PRO	0	0.053	0.030	27.475	0.012	0.012	0.000	0.000	0.000	0.000
72	A	2074	LYS	1	0.931	0.949	30.364	0.053	0.053	0.000	0.000	0.000	0.000
73	A	2075	ILE	0	-0.065	-0.032	30.852	0.003	0.003	0.000	0.000	0.000	0.000
74	A	2076	VAL	0	-0.046	-0.002	29.494	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	2077	GLU	-1	-0.893	-0.957	31.902	-0.085	-0.085	0.000	0.000	0.000	0.000
76	A	2078	ASP	-1	-0.919	-0.967	32.980	-0.074	-0.074	0.000	0.000	0.000	0.000
77	A	2079	GLU	-1	-0.942	-0.974	32.548	-0.102	-0.102	0.000	0.000	0.000	0.000
78	A	2080	GLU	-1	-0.717	-0.848	28.973	-0.123	-0.123	0.000	0.000	0.000	0.000
79	A	2081	LEU	0	-0.010	-0.012	28.915	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	2082	ASP	-1	-0.895	-0.940	29.993	-0.089	-0.089	0.000	0.000	0.000	0.000
81	A	2083	ARG	1	0.827	0.906	24.427	0.170	0.170	0.000	0.000	0.000	0.000
82	A	2084	ILE	0	-0.003	-0.007	24.636	-0.011	-0.011	0.000	0.000	0.000	0.000
83	A	2085	LYS	1	0.976	0.986	25.845	0.077	0.077	0.000	0.000	0.000	0.000
84	A	2086	ASN	0	-0.057	-0.017	28.020	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	2087	PHE	0	0.018	0.004	18.622	0.002	0.002	0.000	0.000	0.000	0.000
86	A	2088	LEU	0	0.016	0.021	22.272	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	2089	LYS	1	0.869	0.923	24.561	0.105	0.105	0.000	0.000	0.000	0.000
88	A	2090	GLU	-1	-0.876	-0.934	25.227	-0.110	-0.110	0.000	0.000	0.000	0.000
89	A	2091	ASN	0	-0.092	-0.042	20.576	-0.023	-0.023	0.000	0.000	0.000	0.000
90	A	2092	ASN	0	-0.078	-0.034	22.578	0.004	0.004	0.000	0.000	0.000	0.000
91	A	2093	LEU	0	-0.034	-0.018	19.596	0.004	0.004	0.000	0.000	0.000	0.000
92	A	2094	ASP	-1	-0.944	-0.968	23.743	-0.065	-0.065	0.000	0.000	0.000	0.000
93	A	2095	LEU	0	-0.017	-0.001	21.294	0.002	0.002	0.000	0.000	0.000	0.000
94	A	2096	ASN	0	-0.023	-0.020	25.294	0.003	0.003	0.000	0.000	0.000	0.000
95	A	2097	VAL	0	-0.060	-0.033	26.405	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	2098	GLU	-1	-0.796	-0.904	28.021	-0.046	-0.046	0.000	0.000	0.000	0.000
97	A	2099	ILE	0	-0.059	-0.018	29.125	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	2100	ILE	0	0.052	0.029	28.881	0.008	0.008	0.000	0.000	0.000	0.000
99	A	2101	LYS	1	0.823	0.915	31.792	0.046	0.046	0.000	0.000	0.000	0.000
100	A	2102	SER	0	0.016	0.001	31.890	0.004	0.004	0.000	0.000	0.000	0.000
101	A	2103	LYS	1	0.865	0.903	34.574	0.032	0.032	0.000	0.000	0.000	0.000
102	A	2104	ASN	0	0.000	-0.001	31.103	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	2105	THR	0	0.024	0.010	30.860	0.001	0.001	0.000	0.000	0.000	0.000
104	A	2106	ALA	0	0.008	0.023	26.942	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	2107	LEU	0	0.042	-0.001	25.695	0.003	0.003	0.000	0.000	0.000	0.000
106	A	2108	GLY	0	0.043	0.033	22.100	0.006	0.006	0.000	0.000	0.000	0.000
107	A	2109	ASN	0	0.000	-0.004	21.642	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	2110	LEU	0	-0.061	-0.023	23.859	0.011	0.011	0.000	0.000	0.000	0.000
109	A	2111	ILE	0	-0.015	0.000	22.425	0.013	0.013	0.000	0.000	0.000	0.000
110	A	2112	LEU	0	-0.003	0.020	17.240	-0.017	-0.017	0.000	0.000	0.000	0.000
111	A	2113	THR	0	0.009	-0.015	18.650	0.021	0.021	0.000	0.000	0.000	0.000
112	A	2114	ASN	0	0.003	0.006	15.228	-0.034	-0.034	0.000	0.000	0.000	0.000
113	A	2115	ASP	-1	-0.818	-0.910	16.264	-0.061	-0.061	0.000	0.000	0.000	0.000
114	A	2116	LYS	1	0.741	0.847	15.274	-0.191	-0.191	0.000	0.000	0.000	0.000
115	A	2117	GLY	0	0.048	0.039	20.029	0.005	0.005	0.000	0.000	0.000	0.000
116	A	2118	ALA	0	-0.016	-0.012	20.463	-0.011	-0.011	0.000	0.000	0.000	0.000
117	A	2119	LEU	0	0.023	0.030	22.494	0.007	0.007	0.000	0.000	0.000	0.000
118	A	2120	ILE	0	-0.025	-0.021	24.043	-0.013	-0.013	0.000	0.000	0.000	0.000
119	A	2121	SER	0	0.081	0.043	26.748	0.009	0.009	0.000	0.000	0.000	0.000
120	A	2122	PRO	0	0.026	-0.007	28.930	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	2123	GLU	-1	-0.963	-0.968	32.027	-0.041	-0.041	0.000	0.000	0.000	0.000
122	A	2124	LEU	0	-0.011	-0.013	28.349	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	2125	LYS	1	0.926	0.971	32.336	0.012	0.012	0.000	0.000	0.000	0.000
124	A	2126	ASP	-1	-0.937	-0.973	34.145	-0.016	-0.016	0.000	0.000	0.000	0.000
125	A	2127	PHE	0	-0.025	-0.021	32.282	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	2128	LYS	1	0.839	0.921	30.587	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	2129	LYS	1	0.878	0.922	31.161	0.015	0.015	0.000	0.000	0.000	0.000
128	A	2130	ASP	-1	-0.890	-0.953	32.214	-0.035	-0.035	0.000	0.000	0.000	0.000
129	A	2131	ILE	0	-0.028	-0.017	26.351	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	2132	GLU	-1	-0.846	-0.927	27.436	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	2133	ASP	-1	-0.859	-0.899	28.346	-0.017	-0.017	0.000	0.000	0.000	0.000
132	A	2134	SER	0	-0.074	-0.032	26.855	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	2135	LEU	0	0.028	0.003	22.044	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	2136	ASN	0	-0.031	-0.012	23.634	0.007	0.007	0.000	0.000	0.000	0.000
135	A	2137	VAL	0	-0.049	-0.013	21.416	0.009	0.009	0.000	0.000	0.000	0.000
136	A	2138	GLU	-1	-0.836	-0.897	24.881	0.046	0.046	0.000	0.000	0.000	0.000
137	A	2139	VAL	0	0.001	-0.009	25.050	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	2140	GLU	-1	-0.891	-0.948	26.554	0.019	0.019	0.000	0.000	0.000	0.000
139	A	2141	ILE	0	-0.054	-0.025	27.482	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	2142	GLY	0	0.002	-0.006	28.500	0.006	0.006	0.000	0.000	0.000	0.000
141	A	2143	THR	0	-0.042	-0.028	27.416	-0.008	-0.008	0.000	0.000	0.000	0.000
142	A	2144	ILE	0	0.003	-0.003	21.589	0.005	0.005	0.000	0.000	0.000	0.000
143	A	2145	ALA	0	-0.012	-0.004	24.737	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	2146	GLU	-1	-0.940	-0.968	26.488	0.003	0.003	0.000	0.000	0.000	0.000
145	A	2147	LEU	0	-0.074	-0.030	25.581	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	2148	PRO	0	0.025	0.001	27.196	0.001	0.001	0.000	0.000	0.000	0.000
147	A	2149	THR	0	-0.045	-0.022	25.080	0.000	0.000	0.000	0.000	0.000	0.000
148	A	2150	VAL	0	0.045	0.010	22.994	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	2151	GLY	0	0.025	0.040	20.156	0.002	0.002	0.000	0.000	0.000	0.000
150	A	2152	SER	0	-0.007	-0.022	19.370	-0.013	-0.013	0.000	0.000	0.000	0.000
151	A	2153	ASN	0	-0.072	-0.049	20.125	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	2154	ALA	0	0.015	-0.001	17.427	0.021	0.021	0.000	0.000	0.000	0.000
153	A	2155	VAL	0	0.023	0.030	11.193	-0.028	-0.028	0.000	0.000	0.000	0.000
154	A	2156	VAL	0	-0.017	-0.003	13.654	0.051	0.051	0.000	0.000	0.000	0.000
155	A	2157	THR	0	0.079	0.062	8.789	-0.015	-0.015	0.000	0.000	0.000	0.000
156	A	2158	ASN	0	-0.040	-0.051	11.975	0.054	0.054	0.000	0.000	0.000	0.000
157	A	2159	LYS	1	0.868	0.946	5.091	-3.089	-2.996	-0.001	-0.009	-0.082	0.000
158	A	2160	GLY	0	0.048	0.012	11.132	0.057	0.057	0.000	0.000	0.000	0.000
159	A	2161	CYS	0	-0.061	-0.025	11.952	-0.089	-0.089	0.000	0.000	0.000	0.000
160	A	2162	LEU	0	0.041	0.031	12.245	0.029	0.029	0.000	0.000	0.000	0.000
161	A	2163	THR	0	0.037	0.000	14.435	-0.031	-0.031	0.000	0.000	0.000	0.000
162	A	2164	HIS	0	0.089	0.035	18.088	0.011	0.011	0.000	0.000	0.000	0.000
163	A	2165	PRO	0	0.001	0.006	20.355	0.011	0.011	0.000	0.000	0.000	0.000
164	A	2166	LEU	0	-0.060	-0.045	21.481	0.009	0.009	0.000	0.000	0.000	0.000
165	A	2167	VAL	0	0.010	0.020	22.002	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	2168	GLU	-1	-0.920	-0.943	23.875	0.043	0.043	0.000	0.000	0.000	0.000
167	A	2169	ASP	-1	-0.910	-0.972	24.042	0.080	0.080	0.000	0.000	0.000	0.000
168	A	2170	ASP	-1	-0.927	-0.960	24.827	0.052	0.052	0.000	0.000	0.000	0.000
169	A	2171	GLU	-1	-0.816	-0.909	24.437	0.024	0.024	0.000	0.000	0.000	0.000
170	A	2172	LEU	0	-0.004	-0.014	18.899	0.001	0.001	0.000	0.000	0.000	0.000
171	A	2173	GLU	-1	-0.914	-0.955	21.615	0.135	0.135	0.000	0.000	0.000	0.000
172	A	2174	PHE	0	-0.036	-0.021	23.517	0.004	0.004	0.000	0.000	0.000	0.000
173	A	2175	LEU	0	0.010	-0.002	20.137	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	2176	LYS	1	0.877	0.957	17.084	-0.206	-0.206	0.000	0.000	0.000	0.000
175	A	2177	SER	0	-0.001	0.000	20.028	0.012	0.012	0.000	0.000	0.000	0.000
176	A	2178	LEU	0	-0.016	-0.001	22.444	0.001	0.001	0.000	0.000	0.000	0.000
177	A	2179	PHE	0	-0.012	-0.010	17.360	-0.008	-0.008	0.000	0.000	0.000	0.000
178	A	2180	LYS	1	0.794	0.891	17.953	-0.062	-0.062	0.000	0.000	0.000	0.000
179	A	2181	VAL	0	-0.034	0.015	14.328	0.030	0.030	0.000	0.000	0.000	0.000
180	A	2182	GLU	-1	-0.853	-0.945	13.668	0.237	0.237	0.000	0.000	0.000	0.000
181	A	2183	TYR	0	-0.088	-0.025	8.752	0.100	0.100	0.000	0.000	0.000	0.000
182	A	2184	ILE	0	-0.003	-0.009	12.834	-0.030	-0.030	0.000	0.000	0.000	0.000
183	A	2185	GLY	0	0.008	0.010	14.774	0.009	0.009	0.000	0.000	0.000	0.000
184	A	2186	LYS	1	0.833	0.928	15.594	-0.077	-0.077	0.000	0.000	0.000	0.000
185	A	2187	GLY	0	0.002	-0.011	16.311	0.015	0.015	0.000	0.000	0.000	0.000
186	A	2188	THR	0	-0.071	-0.048	17.227	-0.009	-0.009	0.000	0.000	0.000	0.000
187	A	2189	ALA	0	0.022	0.008	14.627	0.006	0.006	0.000	0.000	0.000	0.000
188	A	2190	ASN	0	-0.025	-0.043	15.628	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	2191	LYS	1	0.920	0.956	17.603	0.026	0.026	0.000	0.000	0.000	0.000
190	A	2192	GLY	0	0.017	0.012	19.201	0.001	0.001	0.000	0.000	0.000	0.000
191	A	2193	THR	0	-0.067	-0.025	19.590	0.001	0.001	0.000	0.000	0.000	0.000
192	A	2194	THR	0	0.049	0.003	19.598	0.001	0.001	0.000	0.000	0.000	0.000
193	A	2195	SER	0	-0.020	0.009	20.578	0.008	0.008	0.000	0.000	0.000	0.000
194	A	2196	VAL	0	0.045	0.011	15.309	-0.023	-0.023	0.000	0.000	0.000	0.000
195	A	2197	GLY	0	0.044	0.043	15.682	-0.035	-0.035	0.000	0.000	0.000	0.000
196	A	2198	ALA	0	-0.029	-0.023	17.046	-0.030	-0.030	0.000	0.000	0.000	0.000
197	A	2199	CYS	0	-0.111	-0.060	15.799	-0.009	-0.009	0.000	0.000	0.000	0.000
198	A	2200	ILE	0	-0.005	-0.004	9.953	-0.030	-0.030	0.000	0.000	0.000	0.000
199	A	2201	ILE	0	0.001	0.027	10.689	0.073	0.073	0.000	0.000	0.000	0.000
200	A	2202	ALA	0	0.006	-0.017	7.507	-0.211	-0.211	0.000	0.000	0.000	0.000
201	A	2203	ASN	0	0.004	-0.009	7.182	0.022	0.022	0.000	0.000	0.000	0.000
202	A	2204	SER	0	-0.095	-0.075	6.725	0.049	0.049	0.000	0.000	0.000	0.000
203	A	2205	LYS	1	0.802	0.900	4.831	1.598	1.598	0.000	0.000	0.000	0.000
204	A	2206	GLY	0	0.062	0.035	2.497	-4.326	-2.482	0.512	-1.074	-1.282	-0.007
205	A	2207	ALA	0	-0.026	-0.023	3.503	1.593	1.835	0.003	0.048	-0.293	0.000
206	A	2208	VAL	0	0.001	0.008	5.991	-0.466	-0.466	0.000	0.000	0.000	0.000
207	A	2209	VAL	0	-0.018	-0.016	8.615	0.220	0.220	0.000	0.000	0.000	0.000
208	A	2210	GLY	0	0.056	0.029	10.832	0.000	0.000	0.000	0.000	0.000	0.000
209	A	2211	GLY	0	0.014	0.002	13.683	0.038	0.038	0.000	0.000	0.000	0.000
210	A	2212	ASP	-1	-0.883	-0.927	14.691	-0.075	-0.075	0.000	0.000	0.000	0.000
211	A	2213	THR	0	-0.033	0.006	12.255	0.035	0.035	0.000	0.000	0.000	0.000
212	A	2214	THR	0	-0.043	-0.030	14.364	0.029	0.029	0.000	0.000	0.000	0.000
213	A	2215	GLY	0	-0.028	-0.018	12.824	0.019	0.019	0.000	0.000	0.000	0.000
214	A	2216	PRO	0	0.035	-0.008	12.498	0.029	0.029	0.000	0.000	0.000	0.000
215	A	2217	GLU	-1	-0.694	-0.801	13.631	0.001	0.001	0.000	0.000	0.000	0.000
216	A	2218	LEU	0	0.016	0.004	7.188	-0.065	-0.065	0.000	0.000	0.000	0.000
217	A	2219	LEU	0	0.009	0.011	8.782	0.035	0.035	0.000	0.000	0.000	0.000
218	A	2220	ILE	0	0.020	0.013	9.554	0.000	0.000	0.000	0.000	0.000	0.000
219	A	2221	ILE	0	-0.013	-0.012	8.015	0.001	0.001	0.000	0.000	0.000	0.000
220	A	2222	GLU	-1	-0.896	-0.951	3.989	0.276	0.574	0.001	-0.092	-0.208	0.000
221	A	2223	ASP	-1	-0.934	-0.960	6.639	0.410	0.410	0.000	0.000	0.000	0.000
222	A	2224	ALA	0	-0.063	-0.030	9.008	0.060	0.060	0.000	0.000	0.000	0.000
223	A	2225	LEU	0	-0.014	-0.015	7.401	-0.032	-0.032	0.000	0.000	0.000	0.000
224	A	2226	GLY	0	0.015	0.016	7.060	0.152	0.152	0.000	0.000	0.000	0.000
225	A	2227	LEU	0	-0.104	-0.050	2.526	-3.711	-0.872	3.385	-1.642	-4.582	-0.016

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