FMO DATABASE

FMODB ID: 89R4Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2668030.432935
FMO2-HF: Nuclear repulsion	2584247.690425
FMO2-HF: Total energy	-83782.74251
FMO2-MP2: Total energy	-84030.358893

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.
-13.723	-5.646	4.425	-3.953	-8.547	-0.024

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 : 0.005 / q_NPA : -0.004

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	-0.014	0.011	3.821	-0.096	1.724	-0.028	-0.949	-0.842	0.002
4	A	2006	ARG	1	0.851	0.925	6.440	0.134	0.134	0.000	0.000	0.000	0.000
5	A	2007	LYS	1	0.776	0.860	10.018	0.537	0.537	0.000	0.000	0.000	0.000
6	A	2008	TYR	0	-0.060	-0.058	12.713	0.037	0.037	0.000	0.000	0.000	0.000
7	A	2009	PHE	0	0.039	0.015	13.662	-0.023	-0.023	0.000	0.000	0.000	0.000
8	A	2010	SER	0	0.042	0.011	18.216	0.037	0.037	0.000	0.000	0.000	0.000
9	A	2011	GLY	0	-0.015	-0.009	19.980	0.022	0.022	0.000	0.000	0.000	0.000
10	A	2012	ILE	0	-0.025	-0.001	20.501	0.019	0.019	0.000	0.000	0.000	0.000
11	A	2013	PRO	0	0.046	0.020	17.600	-0.037	-0.037	0.000	0.000	0.000	0.000
12	A	2014	THR	0	-0.027	-0.005	17.103	-0.018	-0.018	0.000	0.000	0.000	0.000
13	A	2015	ILE	0	0.030	0.004	12.938	0.018	0.018	0.000	0.000	0.000	0.000
14	A	2016	GLY	0	0.037	0.026	16.129	-0.016	-0.016	0.000	0.000	0.000	0.000
15	A	2017	VAL	0	-0.016	-0.017	16.787	0.023	0.023	0.000	0.000	0.000	0.000
16	A	2018	LEU	0	-0.060	-0.030	18.666	0.013	0.013	0.000	0.000	0.000	0.000
17	A	2019	ALA	0	-0.019	0.001	15.695	-0.011	-0.011	0.000	0.000	0.000	0.000
18	A	2020	LEU	0	0.034	0.031	15.692	0.017	0.017	0.000	0.000	0.000	0.000
19	A	2021	THR	0	-0.040	-0.026	10.515	-0.076	-0.076	0.000	0.000	0.000	0.000
20	A	2022	THR	0	0.041	0.051	13.873	0.039	0.039	0.000	0.000	0.000	0.000
21	A	2023	GLU	-1	-0.714	-0.840	10.371	-0.150	-0.150	0.000	0.000	0.000	0.000
22	A	2024	GLU	-1	-0.916	-0.955	12.256	-0.195	-0.195	0.000	0.000	0.000	0.000
23	A	2025	ILE	0	-0.022	-0.012	14.910	-0.034	-0.034	0.000	0.000	0.000	0.000
24	A	2026	THR	0	0.022	0.007	12.798	-0.052	-0.052	0.000	0.000	0.000	0.000
25	A	2027	LEU	0	-0.038	-0.002	15.218	0.022	0.022	0.000	0.000	0.000	0.000
26	A	2028	LEU	0	0.035	0.007	14.406	-0.015	-0.015	0.000	0.000	0.000	0.000
27	A	2029	PRO	0	0.048	0.010	18.480	0.036	0.036	0.000	0.000	0.000	0.000
28	A	2030	ILE	0	0.024	0.004	21.098	-0.019	-0.019	0.000	0.000	0.000	0.000
29	A	2031	PHE	0	-0.071	-0.030	21.092	0.003	0.003	0.000	0.000	0.000	0.000
30	A	2032	LEU	0	-0.034	0.000	16.421	0.006	0.006	0.000	0.000	0.000	0.000
31	A	2033	ASP	-1	-0.832	-0.901	18.775	-0.310	-0.310	0.000	0.000	0.000	0.000
32	A	2034	LYS	1	0.929	0.938	18.549	0.238	0.238	0.000	0.000	0.000	0.000
33	A	2035	ASP	-1	-0.889	-0.927	16.127	-0.385	-0.385	0.000	0.000	0.000	0.000
34	A	2036	ASP	-1	-0.794	-0.896	14.511	-0.481	-0.481	0.000	0.000	0.000	0.000
35	A	2037	VAL	0	-0.079	-0.042	13.538	-0.095	-0.095	0.000	0.000	0.000	0.000
36	A	2038	ASN	0	-0.027	-0.028	13.383	-0.058	-0.058	0.000	0.000	0.000	0.000
37	A	2039	GLU	-1	-0.806	-0.887	10.077	-0.713	-0.713	0.000	0.000	0.000	0.000
38	A	2040	VAL	0	-0.042	-0.027	8.766	-0.283	-0.283	0.000	0.000	0.000	0.000
39	A	2041	SER	0	-0.062	-0.035	9.026	-0.180	-0.180	0.000	0.000	0.000	0.000
40	A	2042	GLU	-1	-0.975	-0.988	7.223	-1.148	-1.148	0.000	0.000	0.000	0.000
41	A	2043	VAL	0	-0.038	-0.021	3.099	-0.713	-0.362	0.079	-0.099	-0.332	-0.001
42	A	2044	LEU	0	-0.036	-0.010	4.695	-0.774	-0.665	-0.001	-0.006	-0.101	0.000
43	A	2045	GLU	-1	-0.900	-0.947	5.679	-1.079	-1.079	0.000	0.000	0.000	0.000
44	A	2046	THR	0	-0.042	-0.018	9.129	0.198	0.198	0.000	0.000	0.000	0.000
45	A	2047	LYS	1	0.912	0.956	12.324	0.298	0.298	0.000	0.000	0.000	0.000
46	A	2048	CYS	0	0.009	0.010	13.872	0.001	0.001	0.000	0.000	0.000	0.000
47	A	2049	LEU	0	0.009	0.018	16.502	0.034	0.034	0.000	0.000	0.000	0.000
48	A	2050	GLN	0	-0.080	-0.037	19.759	-0.009	-0.009	0.000	0.000	0.000	0.000
49	A	2051	THR	0	-0.002	-0.032	21.501	0.027	0.027	0.000	0.000	0.000	0.000
50	A	2052	ASN	0	0.008	0.027	23.989	-0.019	-0.019	0.000	0.000	0.000	0.000
51	A	2053	ILE	0	-0.007	-0.016	23.963	0.001	0.001	0.000	0.000	0.000	0.000
52	A	2054	GLY	0	-0.019	-0.010	27.803	0.001	0.001	0.000	0.000	0.000	0.000
53	A	2055	GLY	0	0.011	0.005	30.843	0.005	0.005	0.000	0.000	0.000	0.000
54	A	2056	SER	0	-0.109	-0.045	28.058	-0.007	-0.007	0.000	0.000	0.000	0.000
55	A	2057	SER	0	0.054	0.009	23.868	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	2058	LEU	0	-0.034	-0.012	23.118	-0.019	-0.019	0.000	0.000	0.000	0.000
57	A	2059	VAL	0	0.050	0.009	20.325	0.014	0.014	0.000	0.000	0.000	0.000
58	A	2060	GLY	0	0.004	0.009	19.337	0.008	0.008	0.000	0.000	0.000	0.000
59	A	2061	SER	0	-0.002	-0.016	20.090	0.017	0.017	0.000	0.000	0.000	0.000
60	A	2062	LEU	0	-0.078	-0.033	23.197	0.020	0.020	0.000	0.000	0.000	0.000
61	A	2063	SER	0	-0.070	-0.028	22.630	0.008	0.008	0.000	0.000	0.000	0.000
62	A	2064	VAL	0	0.033	0.020	20.503	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	2065	ALA	0	-0.018	-0.010	18.698	0.003	0.003	0.000	0.000	0.000	0.000
64	A	2066	ASN	0	0.006	-0.008	17.568	-0.017	-0.017	0.000	0.000	0.000	0.000
65	A	2067	LYS	1	0.913	0.960	17.843	-0.042	-0.042	0.000	0.000	0.000	0.000
66	A	2068	TYR	0	-0.046	-0.022	19.115	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	2069	GLY	0	0.088	0.061	22.200	0.000	0.000	0.000	0.000	0.000	0.000
68	A	2070	LEU	0	-0.064	-0.028	21.864	-0.014	-0.014	0.000	0.000	0.000	0.000
69	A	2071	LEU	0	0.010	0.011	23.852	0.009	0.009	0.000	0.000	0.000	0.000
70	A	2072	LEU	0	0.017	0.000	25.219	-0.014	-0.014	0.000	0.000	0.000	0.000
71	A	2073	PRO	0	0.050	0.033	27.404	0.012	0.012	0.000	0.000	0.000	0.000
72	A	2074	LYS	1	0.931	0.947	30.330	0.046	0.046	0.000	0.000	0.000	0.000
73	A	2075	ILE	0	-0.066	-0.034	30.837	0.003	0.003	0.000	0.000	0.000	0.000
74	A	2076	VAL	0	-0.043	0.002	29.454	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	2077	GLU	-1	-0.899	-0.959	31.865	-0.085	-0.085	0.000	0.000	0.000	0.000
76	A	2078	ASP	-1	-0.906	-0.961	32.956	-0.072	-0.072	0.000	0.000	0.000	0.000
77	A	2079	GLU	-1	-0.945	-0.974	32.711	-0.102	-0.102	0.000	0.000	0.000	0.000
78	A	2080	GLU	-1	-0.723	-0.846	28.979	-0.121	-0.121	0.000	0.000	0.000	0.000
79	A	2081	LEU	0	-0.011	-0.008	28.892	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	2082	ASP	-1	-0.897	-0.942	29.972	-0.087	-0.087	0.000	0.000	0.000	0.000
81	A	2083	ARG	1	0.822	0.903	24.200	0.178	0.178	0.000	0.000	0.000	0.000
82	A	2084	ILE	0	-0.003	-0.007	24.496	-0.012	-0.012	0.000	0.000	0.000	0.000
83	A	2085	LYS	1	0.972	0.983	25.826	0.071	0.071	0.000	0.000	0.000	0.000
84	A	2086	ASN	0	-0.053	-0.021	28.004	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	2087	PHE	0	0.032	0.013	18.629	0.002	0.002	0.000	0.000	0.000	0.000
86	A	2088	LEU	0	0.017	0.015	22.250	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	2089	LYS	1	0.966	0.980	24.547	0.086	0.086	0.000	0.000	0.000	0.000
88	A	2090	GLU	-1	-0.995	-0.997	25.171	-0.127	-0.127	0.000	0.000	0.000	0.000
89	A	2091	ASN	0	-0.107	-0.051	20.740	-0.021	-0.021	0.000	0.000	0.000	0.000
90	A	2092	ASN	0	-0.086	-0.040	22.381	0.006	0.006	0.000	0.000	0.000	0.000
91	A	2093	LEU	0	-0.036	-0.018	19.463	0.006	0.006	0.000	0.000	0.000	0.000
92	A	2094	ASP	-1	-0.962	-0.976	23.495	-0.050	-0.050	0.000	0.000	0.000	0.000
93	A	2095	LEU	0	-0.013	0.002	21.263	0.003	0.003	0.000	0.000	0.000	0.000
94	A	2096	ASN	0	-0.024	-0.023	25.267	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	2097	VAL	0	-0.079	-0.042	26.314	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	2098	GLU	-1	-0.874	-0.935	27.985	-0.034	-0.034	0.000	0.000	0.000	0.000
97	A	2099	ILE	0	-0.071	-0.035	29.093	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	2100	ILE	0	0.087	0.051	28.796	0.007	0.007	0.000	0.000	0.000	0.000
99	A	2101	LYS	1	0.910	0.953	31.761	0.035	0.035	0.000	0.000	0.000	0.000
100	A	2102	SER	0	0.019	0.006	31.803	0.004	0.004	0.000	0.000	0.000	0.000
101	A	2103	LYS	1	0.858	0.899	34.543	0.027	0.027	0.000	0.000	0.000	0.000
102	A	2104	ASN	0	0.007	0.015	31.007	-0.009	-0.009	0.000	0.000	0.000	0.000
103	A	2105	THR	0	0.023	0.006	30.861	0.002	0.002	0.000	0.000	0.000	0.000
104	A	2106	ALA	0	0.017	0.025	26.842	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	2107	LEU	0	0.042	-0.003	25.610	0.004	0.004	0.000	0.000	0.000	0.000
106	A	2108	GLY	0	0.040	0.030	22.071	0.009	0.009	0.000	0.000	0.000	0.000
107	A	2109	ASN	0	0.017	-0.007	21.612	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	2110	LEU	0	-0.073	-0.030	23.830	0.013	0.013	0.000	0.000	0.000	0.000
109	A	2111	ILE	0	-0.011	0.004	22.368	0.014	0.014	0.000	0.000	0.000	0.000
110	A	2112	LEU	0	0.000	0.018	17.117	-0.017	-0.017	0.000	0.000	0.000	0.000
111	A	2113	THR	0	0.001	-0.019	18.633	0.021	0.021	0.000	0.000	0.000	0.000
112	A	2114	ASN	0	0.008	0.012	15.238	-0.042	-0.042	0.000	0.000	0.000	0.000
113	A	2115	ASP	-1	-0.813	-0.909	16.176	-0.019	-0.019	0.000	0.000	0.000	0.000
114	A	2116	LYS	1	0.740	0.851	15.028	-0.308	-0.308	0.000	0.000	0.000	0.000
115	A	2117	GLY	0	0.061	0.043	20.004	0.002	0.002	0.000	0.000	0.000	0.000
116	A	2118	ALA	0	-0.017	-0.012	20.447	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	2119	LEU	0	0.028	0.031	22.484	0.006	0.006	0.000	0.000	0.000	0.000
118	A	2120	ILE	0	-0.032	-0.024	24.022	-0.014	-0.014	0.000	0.000	0.000	0.000
119	A	2121	SER	0	0.073	0.041	26.727	0.009	0.009	0.000	0.000	0.000	0.000
120	A	2122	PRO	0	0.028	-0.005	28.908	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	2123	GLU	-1	-0.972	-0.981	32.098	-0.031	-0.031	0.000	0.000	0.000	0.000
122	A	2124	LEU	0	-0.012	-0.010	28.319	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	2125	LYS	1	0.987	1.004	32.311	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	2126	ASP	-1	-0.988	-0.999	34.123	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	2127	PHE	0	-0.042	-0.032	32.220	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	2128	LYS	1	0.858	0.924	30.739	-0.025	-0.025	0.000	0.000	0.000	0.000
127	A	2129	LYS	1	0.877	0.938	31.139	0.000	0.000	0.000	0.000	0.000	0.000
128	A	2130	ASP	-1	-0.878	-0.941	32.064	-0.022	-0.022	0.000	0.000	0.000	0.000
129	A	2131	ILE	0	-0.032	-0.022	26.325	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	2132	GLU	-1	-0.851	-0.920	27.413	0.017	0.017	0.000	0.000	0.000	0.000
131	A	2133	ASP	-1	-0.849	-0.913	28.325	0.002	0.002	0.000	0.000	0.000	0.000
132	A	2134	SER	0	-0.080	-0.032	26.744	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	2135	LEU	0	0.022	-0.007	22.090	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	2136	ASN	0	-0.025	-0.005	23.614	0.008	0.008	0.000	0.000	0.000	0.000
135	A	2137	VAL	0	-0.066	-0.023	21.407	0.012	0.012	0.000	0.000	0.000	0.000
136	A	2138	GLU	-1	-0.904	-0.944	24.865	0.074	0.074	0.000	0.000	0.000	0.000
137	A	2139	VAL	0	-0.026	-0.018	25.036	0.000	0.000	0.000	0.000	0.000	0.000
138	A	2140	GLU	-1	-0.887	-0.938	26.535	0.048	0.048	0.000	0.000	0.000	0.000
139	A	2141	ILE	0	-0.078	-0.048	27.465	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	2142	GLY	0	0.003	-0.004	28.484	0.007	0.007	0.000	0.000	0.000	0.000
141	A	2143	THR	0	-0.037	-0.030	27.373	-0.009	-0.009	0.000	0.000	0.000	0.000
142	A	2144	ILE	0	0.015	0.006	21.291	0.008	0.008	0.000	0.000	0.000	0.000
143	A	2145	ALA	0	0.002	0.010	24.751	-0.009	-0.009	0.000	0.000	0.000	0.000
144	A	2146	GLU	-1	-0.935	-0.966	26.478	0.011	0.011	0.000	0.000	0.000	0.000
145	A	2147	LEU	0	-0.080	-0.033	25.501	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	2148	PRO	0	0.025	-0.002	27.178	0.003	0.003	0.000	0.000	0.000	0.000
147	A	2149	THR	0	-0.048	-0.023	25.147	0.001	0.001	0.000	0.000	0.000	0.000
148	A	2150	VAL	0	0.055	0.012	22.995	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	2151	GLY	0	0.030	0.043	20.132	0.005	0.005	0.000	0.000	0.000	0.000
150	A	2152	SER	0	-0.016	-0.026	19.344	-0.014	-0.014	0.000	0.000	0.000	0.000
151	A	2153	ASN	0	-0.067	-0.042	20.102	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	2154	ALA	0	0.013	-0.002	17.408	0.021	0.021	0.000	0.000	0.000	0.000
153	A	2155	VAL	0	0.021	0.030	11.141	-0.033	-0.033	0.000	0.000	0.000	0.000
154	A	2156	VAL	0	-0.024	-0.008	13.627	0.061	0.061	0.000	0.000	0.000	0.000
155	A	2157	THR	0	0.079	0.066	8.819	-0.023	-0.023	0.000	0.000	0.000	0.000
156	A	2158	ASN	0	-0.006	-0.028	11.959	0.032	0.032	0.000	0.000	0.000	0.000
157	A	2159	LYS	1	0.886	0.962	5.375	-3.376	-3.302	-0.001	-0.002	-0.070	0.000
158	A	2160	GLY	0	0.047	0.007	10.927	0.070	0.070	0.000	0.000	0.000	0.000
159	A	2161	CYS	0	-0.044	-0.009	11.952	-0.112	-0.112	0.000	0.000	0.000	0.000
160	A	2162	LEU	0	0.047	0.029	12.389	0.030	0.030	0.000	0.000	0.000	0.000
161	A	2163	THR	0	0.027	-0.007	14.428	-0.036	-0.036	0.000	0.000	0.000	0.000
162	A	2164	HIS	0	0.080	0.038	18.079	0.007	0.007	0.000	0.000	0.000	0.000
163	A	2165	PRO	0	0.001	0.005	20.300	0.015	0.015	0.000	0.000	0.000	0.000
164	A	2166	LEU	0	-0.064	-0.056	21.237	0.008	0.008	0.000	0.000	0.000	0.000
165	A	2167	VAL	0	0.002	0.014	21.928	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	2168	GLU	-1	-0.953	-0.969	23.754	0.057	0.057	0.000	0.000	0.000	0.000
167	A	2169	ASP	-1	-0.903	-0.966	23.969	0.110	0.110	0.000	0.000	0.000	0.000
168	A	2170	ASP	-1	-0.919	-0.953	24.824	0.081	0.081	0.000	0.000	0.000	0.000
169	A	2171	GLU	-1	-0.842	-0.929	24.211	0.054	0.054	0.000	0.000	0.000	0.000
170	A	2172	LEU	0	0.003	-0.014	18.918	0.006	0.006	0.000	0.000	0.000	0.000
171	A	2173	GLU	-1	-0.945	-0.965	21.685	0.197	0.197	0.000	0.000	0.000	0.000
172	A	2174	PHE	0	-0.030	-0.021	23.518	0.009	0.009	0.000	0.000	0.000	0.000
173	A	2175	LEU	0	0.021	0.003	20.084	0.002	0.002	0.000	0.000	0.000	0.000
174	A	2176	LYS	1	0.938	0.989	17.146	-0.276	-0.276	0.000	0.000	0.000	0.000
175	A	2177	SER	0	-0.033	-0.016	19.866	0.020	0.020	0.000	0.000	0.000	0.000
176	A	2178	LEU	0	0.025	0.018	22.426	0.005	0.005	0.000	0.000	0.000	0.000
177	A	2179	PHE	0	-0.003	0.001	17.325	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	2180	LYS	1	0.870	0.929	17.949	-0.137	-0.137	0.000	0.000	0.000	0.000
179	A	2181	VAL	0	-0.030	0.014	14.114	0.040	0.040	0.000	0.000	0.000	0.000
180	A	2182	GLU	-1	-0.934	-0.979	13.459	0.357	0.357	0.000	0.000	0.000	0.000
181	A	2183	TYR	0	-0.088	-0.033	9.538	0.126	0.126	0.000	0.000	0.000	0.000
182	A	2184	ILE	0	-0.004	-0.012	13.006	-0.035	-0.035	0.000	0.000	0.000	0.000
183	A	2185	GLY	0	0.001	0.007	14.686	0.003	0.003	0.000	0.000	0.000	0.000
184	A	2186	LYS	1	0.890	0.977	15.520	-0.093	-0.093	0.000	0.000	0.000	0.000
185	A	2187	GLY	0	-0.002	-0.016	16.019	0.008	0.008	0.000	0.000	0.000	0.000
186	A	2188	THR	0	-0.070	-0.054	16.937	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	2189	ALA	0	0.021	0.011	14.699	0.002	0.002	0.000	0.000	0.000	0.000
188	A	2190	ASN	0	-0.017	-0.037	15.741	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	2191	LYS	1	0.913	0.948	17.712	0.059	0.059	0.000	0.000	0.000	0.000
190	A	2192	GLY	0	0.007	0.006	19.229	0.003	0.003	0.000	0.000	0.000	0.000
191	A	2193	THR	0	-0.071	-0.028	19.692	0.006	0.006	0.000	0.000	0.000	0.000
192	A	2194	THR	0	0.047	0.000	19.703	0.001	0.001	0.000	0.000	0.000	0.000
193	A	2195	SER	0	-0.006	0.017	20.562	0.012	0.012	0.000	0.000	0.000	0.000
194	A	2196	VAL	0	0.031	0.004	15.341	-0.025	-0.025	0.000	0.000	0.000	0.000
195	A	2197	GLY	0	0.045	0.042	15.659	-0.033	-0.033	0.000	0.000	0.000	0.000
196	A	2198	ALA	0	-0.027	-0.022	17.016	-0.032	-0.032	0.000	0.000	0.000	0.000
197	A	2199	CYS	0	-0.106	-0.054	15.692	-0.015	-0.015	0.000	0.000	0.000	0.000
198	A	2200	ILE	0	-0.006	-0.006	9.979	-0.039	-0.039	0.000	0.000	0.000	0.000
199	A	2201	ILE	0	0.000	0.023	10.582	0.080	0.080	0.000	0.000	0.000	0.000
200	A	2202	ALA	0	0.005	-0.012	7.517	-0.213	-0.213	0.000	0.000	0.000	0.000
201	A	2203	ASN	0	-0.020	-0.022	7.146	0.012	0.012	0.000	0.000	0.000	0.000
202	A	2204	SER	0	-0.126	-0.099	6.706	0.119	0.119	0.000	0.000	0.000	0.000
203	A	2205	LYS	1	0.813	0.914	4.632	1.475	1.747	-0.001	-0.012	-0.259	0.000
204	A	2206	GLY	0	0.065	0.036	2.462	-5.411	-3.202	0.658	-1.295	-1.573	-0.009
205	A	2207	ALA	0	-0.029	-0.022	3.467	1.711	1.944	0.004	0.072	-0.308	0.000
206	A	2208	VAL	0	-0.003	0.004	5.970	-0.499	-0.499	0.000	0.000	0.000	0.000
207	A	2209	VAL	0	-0.026	-0.010	8.819	0.227	0.227	0.000	0.000	0.000	0.000
208	A	2210	GLY	0	0.050	0.021	10.832	-0.011	-0.011	0.000	0.000	0.000	0.000
209	A	2211	GLY	0	0.011	-0.004	13.699	0.030	0.030	0.000	0.000	0.000	0.000
210	A	2212	ASP	-1	-0.876	-0.911	14.709	-0.112	-0.112	0.000	0.000	0.000	0.000
211	A	2213	THR	0	-0.040	-0.005	11.994	0.038	0.038	0.000	0.000	0.000	0.000
212	A	2214	THR	0	-0.033	-0.009	14.387	0.014	0.014	0.000	0.000	0.000	0.000
213	A	2215	GLY	0	-0.022	-0.017	12.304	0.008	0.008	0.000	0.000	0.000	0.000
214	A	2216	PRO	0	0.031	-0.009	12.026	0.012	0.012	0.000	0.000	0.000	0.000
215	A	2217	GLU	-1	-0.707	-0.814	13.230	-0.040	-0.040	0.000	0.000	0.000	0.000
216	A	2218	LEU	0	0.007	-0.001	7.664	-0.020	-0.020	0.000	0.000	0.000	0.000
217	A	2219	LEU	0	0.019	0.022	8.378	0.018	0.018	0.000	0.000	0.000	0.000
218	A	2220	ILE	0	0.015	0.010	9.284	0.024	0.024	0.000	0.000	0.000	0.000
219	A	2221	ILE	0	-0.017	-0.011	8.018	0.036	0.036	0.000	0.000	0.000	0.000
220	A	2222	GLU	-1	-0.932	-0.977	4.050	0.159	0.300	-0.001	-0.016	-0.124	0.000
221	A	2223	ASP	-1	-0.937	-0.963	6.417	0.588	0.588	0.000	0.000	0.000	0.000
222	A	2224	ALA	0	-0.069	-0.032	8.812	0.115	0.115	0.000	0.000	0.000	0.000
223	A	2225	LEU	0	-0.010	-0.014	7.383	-0.026	-0.026	0.000	0.000	0.000	0.000
224	A	2226	GLY	0	0.001	0.010	7.252	0.209	0.209	0.000	0.000	0.000	0.000
225	A	2227	LEU	0	-0.051	-0.025	2.612	-3.528	-0.660	3.716	-1.646	-4.938	-0.016

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