FMO DATABASE

FMODB ID: 4J2GN

Calculation Name: 2P87-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2P87

Chain ID: A

ChEMBL ID:

UniProt ID: P34369

Base Structure: X-ray

Registration Date: 2023-09-24

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	246
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3396783.235735
FMO2-HF: Nuclear repulsion	3296978.255059
FMO2-HF: Total energy	-99804.980676
FMO2-MP2: Total energy	-100095.008053

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:2062:SER)

Summations of interaction energy for fragment #1(A:2062:SER)

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.
-24.276	-15.846	6.786	-6.468	-8.747	0.029

Interaction energy analysis for fragmet #1(A:2062:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.075 / q_NPA : 0.031

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	2064	THR	0	-0.007	-0.009	2.999	-4.338	-1.313	0.211	-1.516	-1.720	0.010
4	A	2065	GLU	-1	-0.809	-0.883	2.186	-17.594	-14.221	4.954	-3.701	-4.627	0.009
5	A	2066	TRP	0	-0.008	0.018	3.886	-0.840	-0.264	0.011	-0.208	-0.378	0.001
6	A	2067	ARG	1	0.975	0.984	5.917	-1.177	-1.177	0.000	0.000	0.000	0.000
7	A	2068	VAL	0	0.023	0.017	6.941	-0.139	-0.139	0.000	0.000	0.000	0.000
8	A	2069	ARG	1	0.862	0.918	5.760	2.830	2.830	0.000	0.000	0.000	0.000
9	A	2070	ALA	0	0.025	0.025	9.245	0.071	0.071	0.000	0.000	0.000	0.000
10	A	2071	ILE	0	0.004	0.003	11.306	0.003	0.003	0.000	0.000	0.000	0.000
11	A	2072	SER	0	0.003	0.004	12.099	-0.039	-0.039	0.000	0.000	0.000	0.000
12	A	2073	SER	0	-0.032	-0.030	12.645	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	2074	THR	0	-0.039	-0.022	15.138	0.039	0.039	0.000	0.000	0.000	0.000
14	A	2075	ASN	0	0.034	0.014	17.507	0.053	0.053	0.000	0.000	0.000	0.000
15	A	2076	LEU	0	-0.018	-0.003	16.864	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	2077	HIS	0	-0.024	-0.029	20.283	0.012	0.012	0.000	0.000	0.000	0.000
17	A	2078	LEU	0	0.038	0.055	22.669	0.009	0.009	0.000	0.000	0.000	0.000
18	A	2079	ARG	1	0.873	0.936	20.202	0.314	0.314	0.000	0.000	0.000	0.000
19	A	2080	THR	0	-0.074	-0.048	25.322	0.016	0.016	0.000	0.000	0.000	0.000
20	A	2081	GLN	0	-0.034	-0.030	27.834	0.013	0.013	0.000	0.000	0.000	0.000
21	A	2082	HIS	0	-0.013	0.009	28.457	0.009	0.009	0.000	0.000	0.000	0.000
22	A	2083	ILE	0	-0.009	-0.002	29.548	-0.012	-0.012	0.000	0.000	0.000	0.000
23	A	2084	TYR	0	0.008	0.009	31.448	0.011	0.011	0.000	0.000	0.000	0.000
24	A	2085	VAL	0	-0.013	-0.024	33.359	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	2086	ASN	0	-0.032	-0.001	35.629	0.006	0.006	0.000	0.000	0.000	0.000
26	A	2087	SER	0	0.058	0.012	37.337	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	2088	ASP	-1	-0.846	-0.923	40.111	-0.101	-0.101	0.000	0.000	0.000	0.000
28	A	2089	ASP	-1	-0.894	-0.940	42.460	-0.084	-0.084	0.000	0.000	0.000	0.000
29	A	2090	VAL	0	-0.031	0.001	41.592	0.001	0.001	0.000	0.000	0.000	0.000
30	A	2091	LYS	1	0.818	0.907	44.293	0.071	0.071	0.000	0.000	0.000	0.000
31	A	2092	ASP	-1	-0.899	-0.946	46.733	-0.052	-0.052	0.000	0.000	0.000	0.000
32	A	2093	THR	0	-0.028	-0.017	49.293	0.003	0.003	0.000	0.000	0.000	0.000
33	A	2094	GLY	0	0.016	0.005	46.388	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	2095	TYR	0	-0.018	0.005	43.471	0.003	0.003	0.000	0.000	0.000	0.000
35	A	2096	THR	0	-0.027	-0.010	42.980	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	2097	TYR	0	-0.022	-0.037	38.081	0.004	0.004	0.000	0.000	0.000	0.000
37	A	2098	ILE	0	-0.031	-0.021	38.971	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	2099	LEU	0	0.045	0.022	31.153	0.004	0.004	0.000	0.000	0.000	0.000
39	A	2100	PRO	0	0.013	0.025	34.049	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	2101	LYS	1	0.856	0.882	32.885	0.054	0.054	0.000	0.000	0.000	0.000
41	A	2102	ASN	0	-0.004	-0.014	31.106	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	2103	ILE	0	0.007	0.014	29.126	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	2104	LEU	0	0.059	0.036	27.748	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	2105	LYS	1	0.865	0.916	26.637	0.068	0.068	0.000	0.000	0.000	0.000
45	A	2106	LYS	1	0.863	0.941	22.823	-0.018	-0.018	0.000	0.000	0.000	0.000
46	A	2107	PHE	0	0.044	0.016	23.227	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	2108	ILE	0	0.022	0.016	22.141	-0.021	-0.021	0.000	0.000	0.000	0.000
48	A	2109	THR	0	-0.086	-0.042	20.718	-0.021	-0.021	0.000	0.000	0.000	0.000
49	A	2110	ILE	0	-0.036	-0.007	18.398	0.005	0.005	0.000	0.000	0.000	0.000
50	A	2111	SER	0	-0.019	-0.021	17.818	-0.015	-0.015	0.000	0.000	0.000	0.000
51	A	2112	ASP	-1	-0.722	-0.836	12.701	-0.821	-0.821	0.000	0.000	0.000	0.000
52	A	2113	LEU	0	-0.021	-0.009	15.948	0.033	0.033	0.000	0.000	0.000	0.000
53	A	2114	ARG	1	0.806	0.875	10.121	1.142	1.142	0.000	0.000	0.000	0.000
54	A	2115	THR	0	-0.046	-0.017	13.351	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	2116	GLN	0	-0.033	-0.013	16.361	0.052	0.052	0.000	0.000	0.000	0.000
56	A	2117	ILE	0	-0.013	0.001	17.846	0.001	0.001	0.000	0.000	0.000	0.000
57	A	2118	ALA	0	0.012	-0.020	20.469	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	2119	GLY	0	0.002	0.013	23.791	0.014	0.014	0.000	0.000	0.000	0.000
59	A	2120	PHE	0	0.011	0.006	26.566	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	2121	MET	0	-0.028	0.000	30.159	0.004	0.004	0.000	0.000	0.000	0.000
61	A	2122	TYR	0	0.075	0.034	32.470	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	2123	GLY	0	0.010	-0.006	36.009	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	2124	VAL	0	0.008	0.018	38.959	0.003	0.003	0.000	0.000	0.000	0.000
64	A	2125	SER	0	0.055	0.012	42.752	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	2126	PRO	0	-0.052	-0.023	44.947	0.003	0.003	0.000	0.000	0.000	0.000
66	A	2127	PRO	0	0.018	0.007	47.680	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	2128	ASP	-1	-0.907	-0.944	51.260	-0.016	-0.016	0.000	0.000	0.000	0.000
68	A	2129	ASN	0	-0.057	-0.041	49.221	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	2130	PRO	0	0.041	0.012	48.924	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	2131	GLN	0	0.023	0.023	48.263	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	2132	VAL	0	-0.036	-0.007	43.932	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	2133	LYS	1	0.832	0.907	41.150	0.033	0.033	0.000	0.000	0.000	0.000
73	A	2134	GLU	-1	-0.806	-0.863	39.841	-0.028	-0.028	0.000	0.000	0.000	0.000
74	A	2135	ILE	0	0.002	-0.004	33.591	0.005	0.005	0.000	0.000	0.000	0.000
75	A	2136	ARG	1	0.824	0.883	36.263	0.015	0.015	0.000	0.000	0.000	0.000
76	A	2137	CYS	0	-0.040	-0.014	32.925	0.006	0.006	0.000	0.000	0.000	0.000
77	A	2138	ILE	0	0.021	0.023	27.600	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	2139	VAL	0	0.014	0.001	28.379	0.010	0.010	0.000	0.000	0.000	0.000
79	A	2140	LEU	0	-0.012	0.002	21.882	-0.011	-0.011	0.000	0.000	0.000	0.000
80	A	2141	VAL	0	0.024	0.008	24.023	0.017	0.017	0.000	0.000	0.000	0.000
81	A	2142	PRO	0	0.021	0.003	20.907	-0.013	-0.013	0.000	0.000	0.000	0.000
82	A	2143	GLN	0	-0.027	0.000	19.029	-0.039	-0.039	0.000	0.000	0.000	0.000
83	A	2144	THR	0	0.003	0.016	15.923	0.000	0.000	0.000	0.000	0.000	0.000
84	A	2145	GLY	0	0.043	0.017	16.669	0.022	0.022	0.000	0.000	0.000	0.000
85	A	2146	SER	0	-0.019	0.002	16.732	-0.036	-0.036	0.000	0.000	0.000	0.000
86	A	2147	HIS	0	0.097	0.039	18.022	-0.011	-0.011	0.000	0.000	0.000	0.000
87	A	2148	GLN	0	0.001	0.009	19.540	0.006	0.006	0.000	0.000	0.000	0.000
88	A	2149	GLN	0	0.038	0.032	21.675	0.040	0.040	0.000	0.000	0.000	0.000
89	A	2150	VAL	0	0.007	0.006	20.890	-0.029	-0.029	0.000	0.000	0.000	0.000
90	A	2151	ASN	0	-0.050	-0.023	19.077	0.009	0.009	0.000	0.000	0.000	0.000
91	A	2152	LEU	0	0.027	0.001	21.924	0.011	0.011	0.000	0.000	0.000	0.000
92	A	2153	PRO	0	-0.043	-0.021	24.276	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	2154	THR	0	-0.038	-0.047	26.595	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	2155	GLN	0	-0.058	-0.022	29.709	0.005	0.005	0.000	0.000	0.000	0.000
95	A	2156	LEU	0	0.069	0.031	29.645	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	2157	PRO	0	-0.036	-0.008	29.710	0.009	0.009	0.000	0.000	0.000	0.000
97	A	2158	ASP	-1	-0.788	-0.866	31.459	0.019	0.019	0.000	0.000	0.000	0.000
98	A	2159	HIS	0	0.042	0.009	33.855	0.002	0.002	0.000	0.000	0.000	0.000
99	A	2160	GLU	-1	-0.909	-0.952	35.916	0.035	0.035	0.000	0.000	0.000	0.000
100	A	2161	LEU	0	-0.023	-0.021	35.200	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	2162	LEU	0	-0.072	-0.054	32.556	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	2163	ARG	1	0.791	0.865	37.220	-0.031	-0.031	0.000	0.000	0.000	0.000
103	A	2164	ASP	-1	-0.870	-0.915	40.421	0.009	0.009	0.000	0.000	0.000	0.000
104	A	2165	PHE	0	-0.105	-0.039	37.610	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	2166	GLU	-1	-0.743	-0.834	40.765	-0.025	-0.025	0.000	0.000	0.000	0.000
106	A	2167	PRO	0	0.001	-0.005	37.051	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	2168	LEU	0	0.007	-0.011	36.518	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	2169	GLY	0	0.044	0.035	34.580	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	2170	TRP	0	-0.088	-0.046	26.450	0.002	0.002	0.000	0.000	0.000	0.000
110	A	2171	MET	0	0.015	0.021	27.630	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	2172	HIS	1	0.806	0.874	24.283	0.176	0.176	0.000	0.000	0.000	0.000
112	A	2173	THR	0	0.024	0.019	20.293	0.007	0.007	0.000	0.000	0.000	0.000
113	A	2174	GLN	0	-0.032	-0.021	23.084	0.004	0.004	0.000	0.000	0.000	0.000
114	A	2175	PRO	0	-0.022	-0.009	19.575	0.005	0.005	0.000	0.000	0.000	0.000
115	A	2176	ASN	0	-0.031	-0.006	21.733	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	2177	GLU	-1	-0.755	-0.852	25.095	-0.168	-0.168	0.000	0.000	0.000	0.000
117	A	2178	LEU	0	-0.030	-0.018	27.776	-0.015	-0.015	0.000	0.000	0.000	0.000
118	A	2179	PRO	0	-0.016	-0.001	30.961	0.009	0.009	0.000	0.000	0.000	0.000
119	A	2180	GLN	0	-0.012	-0.012	33.398	0.009	0.009	0.000	0.000	0.000	0.000
120	A	2181	LEU	0	0.024	0.033	31.704	-0.012	-0.012	0.000	0.000	0.000	0.000
121	A	2182	SER	0	0.005	-0.014	28.792	0.001	0.001	0.000	0.000	0.000	0.000
122	A	2183	PRO	0	0.082	0.027	30.426	0.010	0.010	0.000	0.000	0.000	0.000
123	A	2184	GLN	0	-0.006	0.005	25.973	0.022	0.022	0.000	0.000	0.000	0.000
124	A	2185	ASP	-1	-0.795	-0.834	28.857	-0.149	-0.149	0.000	0.000	0.000	0.000
125	A	2186	VAL	0	0.055	0.027	30.478	0.012	0.012	0.000	0.000	0.000	0.000
126	A	2187	THR	0	-0.029	-0.027	30.978	0.009	0.009	0.000	0.000	0.000	0.000
127	A	2188	THR	0	-0.069	-0.040	28.019	0.008	0.008	0.000	0.000	0.000	0.000
128	A	2189	HIS	0	0.038	0.001	30.821	0.006	0.006	0.000	0.000	0.000	0.000
129	A	2190	ALA	0	0.027	0.028	33.687	0.009	0.009	0.000	0.000	0.000	0.000
130	A	2191	LYS	1	0.861	0.912	30.404	0.055	0.055	0.000	0.000	0.000	0.000
131	A	2192	LEU	0	-0.062	-0.027	30.113	0.008	0.008	0.000	0.000	0.000	0.000
132	A	2193	LEU	0	0.031	0.015	34.120	0.007	0.007	0.000	0.000	0.000	0.000
133	A	2194	THR	0	-0.091	-0.031	36.964	0.004	0.004	0.000	0.000	0.000	0.000
134	A	2195	ASP	-1	-0.838	-0.891	34.845	-0.036	-0.036	0.000	0.000	0.000	0.000
135	A	2196	ASN	0	-0.093	-0.057	34.476	0.011	0.011	0.000	0.000	0.000	0.000
136	A	2197	ILE	0	0.054	0.027	38.583	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	2198	SER	0	-0.002	0.000	38.787	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	2199	TRP	0	-0.044	-0.031	32.432	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	2200	ASP	-1	-0.790	-0.898	39.853	-0.038	-0.038	0.000	0.000	0.000	0.000
140	A	2201	GLY	0	0.024	0.012	40.923	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	2202	GLU	-1	-0.865	-0.927	42.010	-0.055	-0.055	0.000	0.000	0.000	0.000
142	A	2203	LYS	1	0.847	0.918	40.954	0.026	0.026	0.000	0.000	0.000	0.000
143	A	2204	THR	0	-0.094	-0.035	37.045	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	2205	VAL	0	-0.015	-0.011	35.752	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	2206	MET	0	-0.028	0.003	31.905	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	2207	ILE	0	0.014	-0.008	30.671	0.000	0.000	0.000	0.000	0.000	0.000
147	A	2208	THR	0	0.021	0.009	28.492	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	2209	CYS	0	-0.046	-0.031	25.738	0.010	0.010	0.000	0.000	0.000	0.000
149	A	2210	SER	0	0.019	0.000	25.359	-0.023	-0.023	0.000	0.000	0.000	0.000
150	A	2211	PHE	0	-0.048	-0.019	20.202	0.010	0.010	0.000	0.000	0.000	0.000
151	A	2212	THR	0	0.056	0.045	24.495	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	2213	PRO	0	-0.008	-0.015	25.063	-0.014	-0.014	0.000	0.000	0.000	0.000
153	A	2214	GLY	0	0.024	0.021	24.609	0.017	0.017	0.000	0.000	0.000	0.000
154	A	2215	SER	0	-0.020	-0.023	25.873	0.014	0.014	0.000	0.000	0.000	0.000
155	A	2216	VAL	0	-0.037	-0.024	25.635	-0.023	-0.023	0.000	0.000	0.000	0.000
156	A	2217	SER	0	-0.014	-0.024	27.591	0.017	0.017	0.000	0.000	0.000	0.000
157	A	2218	LEU	0	-0.023	-0.008	29.672	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	2219	THR	0	0.000	-0.010	32.026	0.000	0.000	0.000	0.000	0.000	0.000
159	A	2220	ALA	0	0.032	0.020	33.279	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	2221	TYR	0	0.018	0.002	33.270	0.002	0.002	0.000	0.000	0.000	0.000
161	A	2222	LYS	1	0.884	0.955	36.810	0.059	0.059	0.000	0.000	0.000	0.000
162	A	2223	LEU	0	-0.028	-0.015	36.336	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	2224	THR	0	0.021	-0.003	39.977	0.005	0.005	0.000	0.000	0.000	0.000
164	A	2225	PRO	0	0.050	0.008	42.630	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	2226	SER	0	0.017	0.005	44.232	0.001	0.001	0.000	0.000	0.000	0.000
166	A	2227	GLY	0	0.027	0.006	40.582	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	2228	TYR	0	-0.052	-0.015	39.136	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	2229	GLU	-1	-0.811	-0.896	40.091	-0.053	-0.053	0.000	0.000	0.000	0.000
169	A	2230	TRP	0	-0.035	-0.020	34.279	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	2231	GLY	0	0.000	-0.015	36.378	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	2232	LYS	1	0.779	0.867	36.083	0.048	0.048	0.000	0.000	0.000	0.000
172	A	2233	ALA	0	-0.005	0.007	38.510	0.003	0.003	0.000	0.000	0.000	0.000
173	A	2234	ASN	0	-0.028	-0.011	32.439	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	2235	THR	0	0.001	-0.008	33.799	0.001	0.001	0.000	0.000	0.000	0.000
175	A	2236	ASP	-1	-0.941	-0.962	31.294	-0.142	-0.142	0.000	0.000	0.000	0.000
176	A	2237	LYS	1	0.915	0.940	26.246	0.150	0.150	0.000	0.000	0.000	0.000
177	A	2238	GLY	0	0.026	0.027	26.833	-0.020	-0.020	0.000	0.000	0.000	0.000
178	A	2239	ASN	0	-0.045	-0.054	25.920	0.000	0.000	0.000	0.000	0.000	0.000
179	A	2240	ASN	0	-0.012	-0.004	29.973	0.009	0.009	0.000	0.000	0.000	0.000
180	A	2241	PRO	0	0.017	0.041	32.291	0.004	0.004	0.000	0.000	0.000	0.000
181	A	2242	LYS	1	0.902	0.933	34.757	0.114	0.114	0.000	0.000	0.000	0.000
182	A	2243	GLY	0	0.043	0.018	38.458	0.004	0.004	0.000	0.000	0.000	0.000
183	A	2244	TYR	0	-0.024	-0.008	34.464	0.008	0.008	0.000	0.000	0.000	0.000
184	A	2245	MET	0	-0.006	-0.013	38.431	0.001	0.001	0.000	0.000	0.000	0.000
185	A	2246	PRO	0	0.039	0.018	39.458	0.000	0.000	0.000	0.000	0.000	0.000
186	A	2247	THR	0	0.012	0.006	40.501	0.003	0.003	0.000	0.000	0.000	0.000
187	A	2248	HIS	0	-0.033	0.009	38.682	0.008	0.008	0.000	0.000	0.000	0.000
188	A	2249	TYR	0	0.016	-0.004	37.076	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	2250	GLU	-1	-0.859	-0.928	39.729	-0.064	-0.064	0.000	0.000	0.000	0.000
190	A	2251	LYS	1	0.795	0.902	38.240	0.103	0.103	0.000	0.000	0.000	0.000
191	A	2252	VAL	0	0.005	-0.003	39.121	0.005	0.005	0.000	0.000	0.000	0.000
192	A	2253	GLN	0	0.070	0.032	40.021	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	2254	MET	0	-0.010	0.003	33.973	0.000	0.000	0.000	0.000	0.000	0.000
194	A	2255	LEU	0	0.012	0.005	38.960	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	2256	LEU	0	0.009	0.006	32.834	0.001	0.001	0.000	0.000	0.000	0.000
196	A	2257	SER	0	0.002	-0.006	36.797	0.002	0.002	0.000	0.000	0.000	0.000
197	A	2258	ASP	-1	-0.781	-0.888	37.162	-0.048	-0.048	0.000	0.000	0.000	0.000
198	A	2259	ARG	1	0.820	0.901	38.687	0.030	0.030	0.000	0.000	0.000	0.000
199	A	2260	PHE	0	-0.036	-0.025	37.798	0.004	0.004	0.000	0.000	0.000	0.000
200	A	2261	LEU	0	0.015	0.019	34.994	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	2262	GLY	0	0.039	0.012	34.378	0.001	0.001	0.000	0.000	0.000	0.000
202	A	2263	TYR	0	-0.032	-0.015	31.990	0.002	0.002	0.000	0.000	0.000	0.000
203	A	2264	PHE	0	0.031	0.008	26.160	-0.008	-0.008	0.000	0.000	0.000	0.000
204	A	2265	MET	0	-0.003	0.008	28.898	0.009	0.009	0.000	0.000	0.000	0.000
205	A	2266	VAL	0	-0.030	-0.010	23.636	-0.013	-0.013	0.000	0.000	0.000	0.000
206	A	2267	PRO	0	0.040	0.009	22.464	0.002	0.002	0.000	0.000	0.000	0.000
207	A	2268	SER	0	-0.023	-0.033	24.902	0.016	0.016	0.000	0.000	0.000	0.000
208	A	2269	ASN	0	-0.009	-0.008	21.316	0.000	0.000	0.000	0.000	0.000	0.000
209	A	2270	GLY	0	0.019	0.012	22.142	0.028	0.028	0.000	0.000	0.000	0.000
210	A	2271	VAL	0	-0.032	-0.005	16.601	0.012	0.012	0.000	0.000	0.000	0.000
211	A	2272	TRP	0	-0.011	-0.017	17.890	-0.018	-0.018	0.000	0.000	0.000	0.000
212	A	2273	ASN	0	0.016	0.013	12.875	-0.047	-0.047	0.000	0.000	0.000	0.000
213	A	2274	TYR	0	-0.006	-0.006	14.627	0.060	0.060	0.000	0.000	0.000	0.000
214	A	2275	ASN	0	-0.017	-0.020	12.340	0.001	0.001	0.000	0.000	0.000	0.000
215	A	2276	PHE	0	-0.027	-0.001	7.446	-0.131	-0.131	0.000	0.000	0.000	0.000
216	A	2277	GLN	0	-0.046	-0.030	10.126	0.190	0.190	0.000	0.000	0.000	0.000
217	A	2278	GLY	0	0.066	0.040	13.079	-0.014	-0.014	0.000	0.000	0.000	0.000
218	A	2279	GLN	0	0.031	0.009	12.453	-0.082	-0.082	0.000	0.000	0.000	0.000
219	A	2280	ARG	1	0.863	0.926	15.710	-0.408	-0.408	0.000	0.000	0.000	0.000
220	A	2281	TRP	0	-0.002	-0.018	18.466	-0.019	-0.019	0.000	0.000	0.000	0.000
221	A	2282	SER	0	0.025	-0.006	20.032	-0.010	-0.010	0.000	0.000	0.000	0.000
222	A	2283	PRO	0	0.049	0.024	23.097	0.005	0.005	0.000	0.000	0.000	0.000
223	A	2284	ALA	0	0.044	0.042	26.071	0.001	0.001	0.000	0.000	0.000	0.000
224	A	2285	MET	0	-0.033	0.035	21.385	0.002	0.002	0.000	0.000	0.000	0.000
225	A	2286	LYS	1	0.861	0.912	26.582	-0.036	-0.036	0.000	0.000	0.000	0.000
226	A	2287	PHE	0	-0.016	-0.016	26.071	0.013	0.013	0.000	0.000	0.000	0.000
227	A	2288	ASP	-1	-0.745	-0.828	28.159	0.073	0.073	0.000	0.000	0.000	0.000
228	A	2289	VAL	0	-0.043	-0.032	27.571	0.003	0.003	0.000	0.000	0.000	0.000
229	A	2290	CYS	0	0.000	0.001	27.969	0.004	0.004	0.000	0.000	0.000	0.000
230	A	2291	LEU	0	0.033	0.019	28.915	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	2292	SER	0	-0.014	-0.012	26.033	0.015	0.015	0.000	0.000	0.000	0.000
232	A	2293	ASN	0	0.018	0.013	25.284	-0.028	-0.028	0.000	0.000	0.000	0.000
233	A	2294	PRO	0	-0.013	-0.004	22.574	0.017	0.017	0.000	0.000	0.000	0.000
234	A	2295	LYS	1	0.849	0.920	17.765	-0.235	-0.235	0.000	0.000	0.000	0.000
235	A	2296	GLU	-1	-0.779	-0.915	15.542	0.078	0.078	0.000	0.000	0.000	0.000
236	A	2297	TYR	0	0.018	0.017	11.375	0.019	0.019	0.000	0.000	0.000	0.000
237	A	2298	TYR	0	-0.048	-0.067	8.171	-0.135	-0.135	0.000	0.000	0.000	0.000
238	A	2299	HIS	0	0.023	0.025	11.649	0.124	0.124	0.000	0.000	0.000	0.000
239	A	2300	GLU	-1	-0.856	-0.916	12.386	0.883	0.883	0.000	0.000	0.000	0.000
240	A	2301	ASP	-1	-0.800	-0.892	12.695	0.476	0.476	0.000	0.000	0.000	0.000
241	A	2302	HIS	0	-0.027	-0.020	12.777	0.006	0.006	0.000	0.000	0.000	0.000
242	A	2303	ARG	1	0.814	0.903	7.713	-1.287	-1.287	0.000	0.000	0.000	0.000
243	A	2304	PRO	0	0.000	0.006	5.454	-0.089	-0.089	0.000	0.000	0.000	0.000
244	A	2305	VAL	0	-0.035	-0.024	8.657	0.242	0.242	0.000	0.000	0.000	0.000
245	A	2306	HIS	0	-0.003	0.004	8.430	-0.249	-0.249	0.000	0.000	0.000	0.000
246	A	2307	PHE	0	0.008	0.007	2.713	-3.306	-1.850	1.610	-1.043	-2.022	0.009

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Interactive mode: IFIE and PIEDA for fragment #1(A:2062:SER)