FMO DATABASE

FMODB ID: X1JLZ

Calculation Name: 1G61-A-Xray13

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: 2018-03-01

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	No
Procedure	Auto-FMO protocol ver. 1.20181228

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	227
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-2678217.608336
FMO2-HF: Nuclear repulsion	2594263.906002
FMO2-HF: Total energy	-83953.702334
FMO2-MP2: Total energy	-84201.874756

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:2002:ACE)

Summations of interaction energy for fragment #1(A:2002:ACE)

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.
-1.875	-0.56	-0.012	-0.667	-0.637	-0.002

Interaction energy analysis for fragmet #1(A:2002:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.036 / q_NPA : -0.029

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	2004	ILE	0	0.023	0.025	3.840	0.243	1.558	-0.012	-0.667	-0.637	-0.002
4	A	2005	ILE	0	-0.011	0.014	5.221	0.555	0.555	0.000	0.000	0.000	0.000
5	A	2006	ARG	1	0.851	0.924	7.537	-0.281	-0.281	0.000	0.000	0.000	0.000
6	A	2007	LYS	1	0.776	0.861	10.888	0.083	0.083	0.000	0.000	0.000	0.000
7	A	2008	TYR	0	-0.059	-0.058	13.729	0.001	0.001	0.000	0.000	0.000	0.000
8	A	2009	PHE	0	0.039	0.015	15.413	-0.003	-0.003	0.000	0.000	0.000	0.000
9	A	2010	SER	0	0.042	0.012	19.460	0.005	0.005	0.000	0.000	0.000	0.000
10	A	2011	GLY	0	-0.015	-0.009	20.892	0.003	0.003	0.000	0.000	0.000	0.000
11	A	2012	ILE	0	-0.025	-0.001	21.884	0.007	0.007	0.000	0.000	0.000	0.000
12	A	2013	PRO	0	0.046	0.019	18.851	-0.011	-0.011	0.000	0.000	0.000	0.000
13	A	2014	THR	0	-0.027	-0.005	18.851	-0.008	-0.008	0.000	0.000	0.000	0.000
14	A	2015	ILE	0	0.030	0.004	15.374	0.001	0.001	0.000	0.000	0.000	0.000
15	A	2016	GLY	0	0.037	0.025	18.671	-0.012	-0.012	0.000	0.000	0.000	0.000
16	A	2017	VAL	0	-0.016	-0.017	20.208	0.004	0.004	0.000	0.000	0.000	0.000
17	A	2018	LEU	0	-0.060	-0.030	21.113	0.004	0.004	0.000	0.000	0.000	0.000
18	A	2019	ALA	0	-0.019	0.001	18.821	0.000	0.000	0.000	0.000	0.000	0.000
19	A	2020	LEU	0	0.034	0.031	19.914	0.001	0.001	0.000	0.000	0.000	0.000
20	A	2021	THR	0	-0.040	-0.027	15.158	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	2022	THR	0	0.041	0.051	18.412	0.004	0.004	0.000	0.000	0.000	0.000
22	A	2023	GLU	-1	-0.713	-0.840	15.426	-0.518	-0.518	0.000	0.000	0.000	0.000
23	A	2024	GLU	-1	-0.916	-0.955	16.729	-0.292	-0.292	0.000	0.000	0.000	0.000
24	A	2025	ILE	0	-0.022	-0.012	19.185	0.007	0.007	0.000	0.000	0.000	0.000
25	A	2026	THR	0	0.023	0.007	16.589	-0.028	-0.028	0.000	0.000	0.000	0.000
26	A	2027	LEU	0	-0.038	-0.002	19.014	0.019	0.019	0.000	0.000	0.000	0.000
27	A	2028	LEU	0	0.035	0.007	17.351	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	2029	PRO	0	0.048	0.010	20.965	0.011	0.011	0.000	0.000	0.000	0.000
29	A	2030	ILE	0	0.024	0.005	23.452	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	2031	PHE	0	-0.071	-0.030	22.691	0.002	0.002	0.000	0.000	0.000	0.000
31	A	2032	LEU	0	-0.034	0.000	18.269	0.008	0.008	0.000	0.000	0.000	0.000
32	A	2033	ASP	-1	-0.833	-0.901	19.591	-0.044	-0.044	0.000	0.000	0.000	0.000
33	A	2034	LYS	1	0.930	0.938	19.869	0.063	0.063	0.000	0.000	0.000	0.000
34	A	2035	ASP	-1	-0.889	-0.927	16.606	-0.044	-0.044	0.000	0.000	0.000	0.000
35	A	2036	ASP	-1	-0.794	-0.896	15.428	-0.075	-0.075	0.000	0.000	0.000	0.000
36	A	2037	VAL	0	-0.079	-0.042	15.118	-0.041	-0.041	0.000	0.000	0.000	0.000
37	A	2038	ASN	0	-0.027	-0.027	15.038	-0.049	-0.049	0.000	0.000	0.000	0.000
38	A	2039	GLU	-1	-0.806	-0.887	11.031	-0.099	-0.099	0.000	0.000	0.000	0.000
39	A	2040	VAL	0	-0.042	-0.028	10.579	-0.110	-0.110	0.000	0.000	0.000	0.000
40	A	2041	SER	0	-0.062	-0.035	12.054	-0.084	-0.084	0.000	0.000	0.000	0.000
41	A	2042	GLU	-1	-0.975	-0.988	8.483	-0.345	-0.345	0.000	0.000	0.000	0.000
42	A	2043	VAL	0	-0.036	-0.020	5.868	-0.176	-0.176	0.000	0.000	0.000	0.000
43	A	2044	LEU	0	-0.037	-0.010	8.317	-0.194	-0.194	0.000	0.000	0.000	0.000
44	A	2045	GLU	-1	-0.897	-0.945	9.267	-0.961	-0.961	0.000	0.000	0.000	0.000
45	A	2046	THR	0	-0.043	-0.018	12.689	0.058	0.058	0.000	0.000	0.000	0.000
46	A	2047	LYS	1	0.912	0.956	16.095	0.212	0.212	0.000	0.000	0.000	0.000
47	A	2048	CYS	0	0.009	0.010	16.709	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	2049	LEU	0	0.009	0.018	19.774	0.019	0.019	0.000	0.000	0.000	0.000
49	A	2050	GLN	0	-0.080	-0.037	22.438	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	2051	THR	0	-0.001	-0.032	24.382	0.010	0.010	0.000	0.000	0.000	0.000
51	A	2052	ASN	0	0.008	0.027	27.036	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	2053	ILE	0	-0.007	-0.016	27.717	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	2054	GLY	0	-0.019	-0.010	31.155	0.002	0.002	0.000	0.000	0.000	0.000
54	A	2055	GLY	0	0.011	0.005	33.989	0.004	0.004	0.000	0.000	0.000	0.000
55	A	2056	SER	0	-0.109	-0.045	30.904	0.003	0.003	0.000	0.000	0.000	0.000
56	A	2057	SER	0	0.054	0.009	26.315	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	2058	LEU	0	-0.034	-0.012	25.858	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	2059	VAL	0	0.051	0.009	23.980	0.000	0.000	0.000	0.000	0.000	0.000
59	A	2060	GLY	0	0.004	0.009	23.083	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	2061	SER	0	-0.002	-0.016	23.934	0.003	0.003	0.000	0.000	0.000	0.000
61	A	2062	LEU	0	-0.078	-0.033	27.112	0.005	0.005	0.000	0.000	0.000	0.000
62	A	2063	SER	0	-0.070	-0.028	26.824	0.001	0.001	0.000	0.000	0.000	0.000
63	A	2064	VAL	0	0.033	0.020	25.435	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	2065	ALA	0	-0.018	-0.010	23.536	0.008	0.008	0.000	0.000	0.000	0.000
65	A	2066	ASN	0	0.006	-0.008	22.789	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	2067	LYS	1	0.914	0.960	22.908	0.179	0.179	0.000	0.000	0.000	0.000
67	A	2068	TYR	0	-0.047	-0.023	24.134	0.007	0.007	0.000	0.000	0.000	0.000
68	A	2069	GLY	0	0.088	0.061	27.335	0.011	0.011	0.000	0.000	0.000	0.000
69	A	2070	LEU	0	-0.064	-0.028	26.413	-0.012	-0.012	0.000	0.000	0.000	0.000
70	A	2071	LEU	0	0.010	0.011	28.742	0.010	0.010	0.000	0.000	0.000	0.000
71	A	2072	LEU	0	0.017	0.000	29.794	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	2073	PRO	0	0.050	0.033	31.719	0.005	0.005	0.000	0.000	0.000	0.000
73	A	2074	LYS	1	0.931	0.947	34.757	0.047	0.047	0.000	0.000	0.000	0.000
74	A	2075	ILE	0	-0.066	-0.034	34.500	0.003	0.003	0.000	0.000	0.000	0.000
75	A	2076	VAL	0	-0.042	0.002	33.349	0.001	0.001	0.000	0.000	0.000	0.000
76	A	2077	GLU	-1	-0.899	-0.959	35.596	-0.046	-0.046	0.000	0.000	0.000	0.000
77	A	2078	ASP	-1	-0.906	-0.961	36.529	-0.054	-0.054	0.000	0.000	0.000	0.000
78	A	2079	GLU	-1	-0.945	-0.974	35.851	-0.053	-0.053	0.000	0.000	0.000	0.000
79	A	2080	GLU	-1	-0.723	-0.847	32.446	-0.069	-0.069	0.000	0.000	0.000	0.000
80	A	2081	LEU	0	-0.011	-0.008	32.475	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	2082	ASP	-1	-0.897	-0.942	33.747	-0.065	-0.065	0.000	0.000	0.000	0.000
82	A	2083	ARG	1	0.822	0.903	27.052	0.084	0.084	0.000	0.000	0.000	0.000
83	A	2084	ILE	0	-0.003	-0.007	28.380	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	2085	LYS	1	0.972	0.983	29.632	0.069	0.069	0.000	0.000	0.000	0.000
85	A	2086	ASN	0	-0.053	-0.021	31.808	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	2087	PHE	0	0.032	0.013	22.310	0.000	0.000	0.000	0.000	0.000	0.000
87	A	2088	LEU	0	0.018	0.015	26.242	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	2089	LYS	1	0.966	0.980	28.436	0.074	0.074	0.000	0.000	0.000	0.000
89	A	2090	GLU	-1	-0.995	-0.997	28.573	-0.089	-0.089	0.000	0.000	0.000	0.000
90	A	2091	ASN	0	-0.107	-0.051	24.151	-0.012	-0.012	0.000	0.000	0.000	0.000
91	A	2092	ASN	0	-0.086	-0.040	26.216	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	2093	LEU	0	-0.036	-0.018	23.431	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	2094	ASP	-1	-0.962	-0.976	27.708	-0.093	-0.093	0.000	0.000	0.000	0.000
94	A	2095	LEU	0	-0.013	0.002	25.857	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	2096	ASN	0	-0.024	-0.023	29.925	0.012	0.012	0.000	0.000	0.000	0.000
96	A	2097	VAL	0	-0.079	-0.042	30.855	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	2098	GLU	-1	-0.874	-0.935	32.844	-0.065	-0.065	0.000	0.000	0.000	0.000
98	A	2099	ILE	0	-0.071	-0.035	33.966	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	2100	ILE	0	0.087	0.051	33.910	0.004	0.004	0.000	0.000	0.000	0.000
100	A	2101	LYS	1	0.910	0.953	36.744	0.053	0.053	0.000	0.000	0.000	0.000
101	A	2102	SER	0	0.019	0.006	36.570	0.003	0.003	0.000	0.000	0.000	0.000
102	A	2103	LYS	1	0.858	0.899	39.206	0.037	0.037	0.000	0.000	0.000	0.000
103	A	2104	ASN	0	0.007	0.015	35.356	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	2105	THR	0	0.023	0.006	34.975	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	2106	ALA	0	0.018	0.025	30.979	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	2107	LEU	0	0.042	-0.003	30.315	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	2108	GLY	0	0.040	0.031	26.635	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	2109	ASN	0	0.016	-0.007	26.322	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	2110	LEU	0	-0.073	-0.030	28.331	0.003	0.003	0.000	0.000	0.000	0.000
110	A	2111	ILE	0	-0.011	0.004	27.674	0.004	0.004	0.000	0.000	0.000	0.000
111	A	2112	LEU	0	0.000	0.018	22.073	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	2113	THR	0	0.001	-0.019	23.985	0.012	0.012	0.000	0.000	0.000	0.000
113	A	2114	ASN	0	0.008	0.012	20.650	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	2115	ASP	-1	-0.813	-0.908	21.417	-0.214	-0.214	0.000	0.000	0.000	0.000
115	A	2116	LYS	1	0.740	0.851	20.484	0.212	0.212	0.000	0.000	0.000	0.000
116	A	2117	GLY	0	0.061	0.043	25.513	0.012	0.012	0.000	0.000	0.000	0.000
117	A	2118	ALA	0	-0.017	-0.012	25.939	-0.012	-0.012	0.000	0.000	0.000	0.000
118	A	2119	LEU	0	0.028	0.031	27.790	0.008	0.008	0.000	0.000	0.000	0.000
119	A	2120	ILE	0	-0.032	-0.024	29.231	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	2121	SER	0	0.073	0.041	31.900	0.007	0.007	0.000	0.000	0.000	0.000
121	A	2122	PRO	0	0.028	-0.005	33.836	0.001	0.001	0.000	0.000	0.000	0.000
122	A	2123	GLU	-1	-0.972	-0.981	36.935	-0.046	-0.046	0.000	0.000	0.000	0.000
123	A	2124	LEU	0	-0.012	-0.010	33.446	0.002	0.002	0.000	0.000	0.000	0.000
124	A	2125	LYS	1	0.987	1.004	37.453	0.045	0.045	0.000	0.000	0.000	0.000
125	A	2126	ASP	-1	-0.988	-0.999	39.372	-0.045	-0.045	0.000	0.000	0.000	0.000
126	A	2127	PHE	0	-0.042	-0.032	37.487	0.002	0.002	0.000	0.000	0.000	0.000
127	A	2128	LYS	1	0.858	0.924	36.167	0.063	0.063	0.000	0.000	0.000	0.000
128	A	2129	LYS	1	0.878	0.939	36.627	0.058	0.058	0.000	0.000	0.000	0.000
129	A	2130	ASP	-1	-0.878	-0.941	37.324	-0.064	-0.064	0.000	0.000	0.000	0.000
130	A	2131	ILE	0	-0.032	-0.022	31.714	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	2132	GLU	-1	-0.851	-0.919	32.840	-0.075	-0.075	0.000	0.000	0.000	0.000
132	A	2133	ASP	-1	-0.849	-0.914	33.779	-0.074	-0.074	0.000	0.000	0.000	0.000
133	A	2134	SER	0	-0.080	-0.032	31.903	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	2135	LEU	0	0.022	-0.007	27.428	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	2136	ASN	0	-0.025	-0.005	29.011	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	2137	VAL	0	-0.065	-0.023	26.922	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	2138	GLU	-1	-0.904	-0.944	30.384	-0.081	-0.081	0.000	0.000	0.000	0.000
138	A	2139	VAL	0	-0.026	-0.018	30.520	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	2140	GLU	-1	-0.887	-0.938	31.881	-0.063	-0.063	0.000	0.000	0.000	0.000
140	A	2141	ILE	0	-0.078	-0.048	32.705	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	2142	GLY	0	0.003	-0.004	33.312	0.002	0.002	0.000	0.000	0.000	0.000
142	A	2143	THR	0	-0.037	-0.029	31.930	0.000	0.000	0.000	0.000	0.000	0.000
143	A	2144	ILE	0	0.015	0.006	25.688	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	2145	ALA	0	0.001	0.010	28.287	0.003	0.003	0.000	0.000	0.000	0.000
145	A	2146	GLU	-1	-0.936	-0.966	30.190	-0.026	-0.026	0.000	0.000	0.000	0.000
146	A	2147	LEU	0	-0.080	-0.033	29.144	0.002	0.002	0.000	0.000	0.000	0.000
147	A	2148	PRO	0	0.025	-0.002	31.487	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	2149	THR	0	-0.048	-0.023	29.380	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	2150	VAL	0	0.055	0.012	27.767	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	2151	GLY	0	0.030	0.043	24.918	-0.007	-0.007	0.000	0.000	0.000	0.000
151	A	2152	SER	0	-0.016	-0.026	23.829	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	2153	ASN	0	-0.067	-0.042	23.961	0.005	0.005	0.000	0.000	0.000	0.000
153	A	2154	ALA	0	0.013	-0.002	21.541	0.007	0.007	0.000	0.000	0.000	0.000
154	A	2155	VAL	0	0.021	0.030	15.698	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	2156	VAL	0	-0.025	-0.009	18.698	0.002	0.002	0.000	0.000	0.000	0.000
156	A	2157	THR	0	0.079	0.066	14.244	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	2158	ASN	0	-0.006	-0.028	17.435	0.055	0.055	0.000	0.000	0.000	0.000
158	A	2159	LYS	1	0.888	0.963	10.809	0.600	0.600	0.000	0.000	0.000	0.000
159	A	2160	GLY	0	0.047	0.007	15.800	0.023	0.023	0.000	0.000	0.000	0.000
160	A	2161	CYS	0	-0.045	-0.010	16.669	0.002	0.002	0.000	0.000	0.000	0.000
161	A	2162	LEU	0	0.047	0.029	15.650	0.013	0.013	0.000	0.000	0.000	0.000
162	A	2163	THR	0	0.027	-0.007	18.345	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	2164	HIS	0	0.080	0.038	21.504	0.008	0.008	0.000	0.000	0.000	0.000
164	A	2165	PRO	0	0.001	0.005	23.151	0.000	0.000	0.000	0.000	0.000	0.000
165	A	2166	LEU	0	-0.063	-0.055	24.374	0.005	0.005	0.000	0.000	0.000	0.000
166	A	2167	VAL	0	0.003	0.015	25.613	0.001	0.001	0.000	0.000	0.000	0.000
167	A	2168	GLU	-1	-0.952	-0.968	27.410	-0.026	-0.026	0.000	0.000	0.000	0.000
168	A	2169	ASP	-1	-0.903	-0.966	27.944	-0.038	-0.038	0.000	0.000	0.000	0.000
169	A	2170	ASP	-1	-0.919	-0.953	29.012	-0.046	-0.046	0.000	0.000	0.000	0.000
170	A	2171	GLU	-1	-0.842	-0.929	28.340	-0.062	-0.062	0.000	0.000	0.000	0.000
171	A	2172	LEU	0	0.003	-0.014	22.796	-0.009	-0.009	0.000	0.000	0.000	0.000
172	A	2173	GLU	-1	-0.945	-0.965	25.860	-0.085	-0.085	0.000	0.000	0.000	0.000
173	A	2174	PHE	0	-0.030	-0.021	27.976	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	2175	LEU	0	0.021	0.003	24.727	-0.006	-0.006	0.000	0.000	0.000	0.000
175	A	2176	LYS	1	0.938	0.989	21.853	0.088	0.088	0.000	0.000	0.000	0.000
176	A	2177	SER	0	-0.033	-0.016	24.573	-0.010	-0.010	0.000	0.000	0.000	0.000
177	A	2178	LEU	0	0.025	0.018	27.467	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	2179	PHE	0	-0.003	0.001	22.521	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	2180	LYS	1	0.870	0.929	23.140	0.085	0.085	0.000	0.000	0.000	0.000
180	A	2181	VAL	0	-0.030	0.014	19.115	-0.016	-0.016	0.000	0.000	0.000	0.000
181	A	2182	GLU	-1	-0.934	-0.979	18.591	-0.116	-0.116	0.000	0.000	0.000	0.000
182	A	2183	TYR	0	-0.087	-0.032	14.536	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	2184	ILE	0	-0.004	-0.012	17.626	-0.009	-0.009	0.000	0.000	0.000	0.000
184	A	2185	GLY	0	0.001	0.006	18.492	0.016	0.016	0.000	0.000	0.000	0.000
185	A	2186	LYS	1	0.888	0.975	19.364	0.023	0.023	0.000	0.000	0.000	0.000
186	A	2187	GLY	0	-0.003	-0.016	18.974	0.013	0.013	0.000	0.000	0.000	0.000
187	A	2188	THR	0	-0.070	-0.054	19.483	-0.007	-0.007	0.000	0.000	0.000	0.000
188	A	2189	ALA	0	0.021	0.011	16.897	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	2190	ASN	0	-0.017	-0.037	17.303	0.012	0.012	0.000	0.000	0.000	0.000
190	A	2191	LYS	1	0.913	0.947	18.906	-0.054	-0.054	0.000	0.000	0.000	0.000
191	A	2192	GLY	0	0.007	0.006	20.811	0.000	0.000	0.000	0.000	0.000	0.000
192	A	2193	THR	0	-0.071	-0.028	21.770	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	2194	THR	0	0.047	0.000	22.027	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	2195	SER	0	-0.005	0.017	23.670	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	2196	VAL	0	0.031	0.004	18.672	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	2197	GLY	0	0.045	0.042	19.219	-0.016	-0.016	0.000	0.000	0.000	0.000
197	A	2198	ALA	0	-0.027	-0.021	20.952	-0.008	-0.008	0.000	0.000	0.000	0.000
198	A	2199	CYS	0	-0.106	-0.054	18.091	0.012	0.012	0.000	0.000	0.000	0.000
199	A	2200	ILE	0	-0.006	-0.006	13.657	0.006	0.006	0.000	0.000	0.000	0.000
200	A	2201	ILE	0	0.000	0.023	14.202	0.017	0.017	0.000	0.000	0.000	0.000
201	A	2202	ALA	0	0.004	-0.013	12.664	-0.051	-0.051	0.000	0.000	0.000	0.000
202	A	2203	ASN	0	-0.022	-0.022	12.233	-0.018	-0.018	0.000	0.000	0.000	0.000
203	A	2204	SER	0	-0.126	-0.099	12.246	-0.070	-0.070	0.000	0.000	0.000	0.000
204	A	2205	LYS	1	0.815	0.915	9.815	0.537	0.537	0.000	0.000	0.000	0.000
205	A	2206	GLY	0	0.072	0.039	7.632	-0.540	-0.540	0.000	0.000	0.000	0.000
206	A	2207	ALA	0	-0.032	-0.024	8.048	0.336	0.336	0.000	0.000	0.000	0.000
207	A	2208	VAL	0	-0.003	0.004	8.760	-0.051	-0.051	0.000	0.000	0.000	0.000
208	A	2209	VAL	0	-0.027	-0.010	10.711	0.037	0.037	0.000	0.000	0.000	0.000
209	A	2210	GLY	0	0.051	0.022	12.874	0.032	0.032	0.000	0.000	0.000	0.000
210	A	2211	GLY	0	0.011	-0.005	14.456	0.022	0.022	0.000	0.000	0.000	0.000
211	A	2212	ASP	-1	-0.875	-0.911	15.512	0.064	0.064	0.000	0.000	0.000	0.000
212	A	2213	THR	0	-0.041	-0.005	13.455	0.001	0.001	0.000	0.000	0.000	0.000
213	A	2214	THR	0	-0.032	-0.008	14.826	0.046	0.046	0.000	0.000	0.000	0.000
214	A	2215	GLY	0	-0.022	-0.018	12.765	0.003	0.003	0.000	0.000	0.000	0.000
215	A	2216	PRO	0	0.032	-0.008	13.228	0.002	0.002	0.000	0.000	0.000	0.000
216	A	2217	GLU	-1	-0.706	-0.814	15.281	0.011	0.011	0.000	0.000	0.000	0.000
217	A	2218	LEU	0	0.006	-0.001	8.229	-0.031	-0.031	0.000	0.000	0.000	0.000
218	A	2219	LEU	0	0.017	0.020	10.795	-0.035	-0.035	0.000	0.000	0.000	0.000
219	A	2220	ILE	0	0.017	0.011	11.937	-0.041	-0.041	0.000	0.000	0.000	0.000
220	A	2221	ILE	0	-0.015	-0.010	11.014	-0.034	-0.034	0.000	0.000	0.000	0.000
221	A	2222	GLU	-1	-0.931	-0.981	7.074	0.194	0.194	0.000	0.000	0.000	0.000
222	A	2223	ASP	-1	-0.923	-0.956	9.960	-0.090	-0.090	0.000	0.000	0.000	0.000
223	A	2224	ALA	0	-0.073	-0.033	12.834	-0.022	-0.022	0.000	0.000	0.000	0.000
224	A	2225	LEU	0	-0.011	-0.015	11.528	-0.007	-0.007	0.000	0.000	0.000	0.000
225	A	2226	GLY	0	-0.004	0.006	11.807	-0.059	-0.059	0.000	0.000	0.000	0.000
226	A	2227	LEU	0	-0.048	-0.019	7.006	-0.093	-0.093	0.000	0.000	0.000	0.000
227	A	2228	NME	0	-0.013	-0.002	5.483	-0.012	-0.012	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2002:ACE)