FMO DATABASE

FMODB ID: KGYQ3

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3398046.042249
FMO2-HF: Nuclear repulsion	3298241.730387
FMO2-HF: Total energy	-99804.311861
FMO2-MP2: Total energy	-100094.447005

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.
-23.225	-16.329	7.714	-6.28	-8.328	0.037

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 : 0.072 / q_NPA : 0.032

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	0.001	-0.014	2.923	-4.271	-1.163	0.425	-1.540	-1.992	0.011
4	A	2065	GLU	-1	-0.804	-0.878	2.132	-16.678	-15.068	6.690	-3.756	-4.543	0.018
5	A	2066	TRP	0	-0.008	0.016	3.817	-1.180	-0.586	0.019	-0.199	-0.414	0.001
6	A	2067	ARG	1	0.965	0.967	5.825	-1.352	-1.352	0.000	0.000	0.000	0.000
7	A	2068	VAL	0	0.024	0.025	6.718	-0.180	-0.180	0.000	0.000	0.000	0.000
8	A	2069	ARG	1	0.853	0.909	5.955	2.557	2.557	0.000	0.000	0.000	0.000
9	A	2070	ALA	0	0.018	0.024	9.345	0.054	0.054	0.000	0.000	0.000	0.000
10	A	2071	ILE	0	0.013	0.011	11.222	0.010	0.010	0.000	0.000	0.000	0.000
11	A	2072	SER	0	0.019	0.019	12.358	-0.037	-0.037	0.000	0.000	0.000	0.000
12	A	2073	SER	0	-0.023	-0.036	12.689	-0.015	-0.015	0.000	0.000	0.000	0.000
13	A	2074	THR	0	-0.051	-0.021	15.229	0.030	0.030	0.000	0.000	0.000	0.000
14	A	2075	ASN	0	0.040	0.003	17.675	0.051	0.051	0.000	0.000	0.000	0.000
15	A	2076	LEU	0	-0.022	-0.002	17.232	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	2077	HIS	0	-0.027	-0.021	20.579	0.006	0.006	0.000	0.000	0.000	0.000
17	A	2078	LEU	0	0.041	0.043	22.591	0.007	0.007	0.000	0.000	0.000	0.000
18	A	2079	ARG	1	0.854	0.931	20.426	0.290	0.290	0.000	0.000	0.000	0.000
19	A	2080	THR	0	-0.079	-0.033	25.517	0.012	0.012	0.000	0.000	0.000	0.000
20	A	2081	GLN	0	-0.032	-0.026	27.948	0.014	0.014	0.000	0.000	0.000	0.000
21	A	2082	HIS	0	-0.010	0.005	28.836	0.009	0.009	0.000	0.000	0.000	0.000
22	A	2083	ILE	0	-0.036	-0.019	29.926	-0.011	-0.011	0.000	0.000	0.000	0.000
23	A	2084	TYR	0	0.033	0.029	31.463	0.011	0.011	0.000	0.000	0.000	0.000
24	A	2085	VAL	0	0.001	-0.008	33.362	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	2086	ASN	0	-0.009	0.010	35.881	0.009	0.009	0.000	0.000	0.000	0.000
26	A	2087	SER	0	0.020	-0.010	37.614	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	2088	ASP	-1	-0.897	-0.950	40.142	-0.097	-0.097	0.000	0.000	0.000	0.000
28	A	2089	ASP	-1	-0.895	-0.934	42.560	-0.080	-0.080	0.000	0.000	0.000	0.000
29	A	2090	VAL	0	-0.056	-0.018	42.123	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	2091	LYS	1	0.925	0.957	44.957	0.069	0.069	0.000	0.000	0.000	0.000
31	A	2092	ASP	-1	-0.941	-0.955	47.373	-0.051	-0.051	0.000	0.000	0.000	0.000
32	A	2093	THR	0	-0.004	-0.005	49.084	0.003	0.003	0.000	0.000	0.000	0.000
33	A	2094	GLY	0	0.016	0.000	46.841	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	2095	TYR	0	-0.029	-0.011	43.801	0.003	0.003	0.000	0.000	0.000	0.000
35	A	2096	THR	0	-0.026	-0.005	43.145	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	2097	TYR	0	-0.035	-0.057	38.459	0.004	0.004	0.000	0.000	0.000	0.000
37	A	2098	ILE	0	-0.019	-0.010	39.506	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	2099	LEU	0	0.038	0.014	31.654	0.004	0.004	0.000	0.000	0.000	0.000
39	A	2100	PRO	0	0.022	0.026	34.310	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	2101	LYS	1	0.885	0.902	33.329	0.048	0.048	0.000	0.000	0.000	0.000
41	A	2102	ASN	0	0.009	0.001	31.563	-0.009	-0.009	0.000	0.000	0.000	0.000
42	A	2103	ILE	0	0.013	0.018	29.597	0.000	0.000	0.000	0.000	0.000	0.000
43	A	2104	LEU	0	0.046	0.036	28.332	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	2105	LYS	1	0.881	0.922	27.297	0.060	0.060	0.000	0.000	0.000	0.000
45	A	2106	LYS	1	0.893	0.974	23.037	-0.011	-0.011	0.000	0.000	0.000	0.000
46	A	2107	PHE	0	0.045	0.013	23.783	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	2108	ILE	0	0.022	0.013	22.725	-0.018	-0.018	0.000	0.000	0.000	0.000
48	A	2109	THR	0	-0.087	-0.034	21.230	-0.018	-0.018	0.000	0.000	0.000	0.000
49	A	2110	ILE	0	-0.035	-0.010	18.978	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	2111	SER	0	-0.032	-0.030	18.171	-0.022	-0.022	0.000	0.000	0.000	0.000
51	A	2112	ASP	-1	-0.732	-0.862	13.158	-0.717	-0.717	0.000	0.000	0.000	0.000
52	A	2113	LEU	0	-0.035	-0.013	16.205	0.018	0.018	0.000	0.000	0.000	0.000
53	A	2114	ARG	1	0.824	0.902	10.175	1.059	1.059	0.000	0.000	0.000	0.000
54	A	2115	THR	0	-0.042	-0.013	13.992	-0.016	-0.016	0.000	0.000	0.000	0.000
55	A	2116	GLN	0	-0.039	-0.021	16.462	0.053	0.053	0.000	0.000	0.000	0.000
56	A	2117	ILE	0	-0.001	0.009	18.125	0.000	0.000	0.000	0.000	0.000	0.000
57	A	2118	ALA	0	-0.007	-0.032	20.735	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	2119	GLY	0	0.015	0.015	24.144	0.012	0.012	0.000	0.000	0.000	0.000
59	A	2120	PHE	0	-0.002	0.000	26.864	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	2121	MET	0	-0.027	-0.008	30.417	0.004	0.004	0.000	0.000	0.000	0.000
61	A	2122	TYR	0	0.061	0.027	32.662	0.000	0.000	0.000	0.000	0.000	0.000
62	A	2123	GLY	0	0.030	-0.001	36.343	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	2124	VAL	0	0.017	0.024	39.304	0.002	0.002	0.000	0.000	0.000	0.000
64	A	2125	SER	0	0.041	-0.004	43.055	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	2126	PRO	0	-0.062	-0.025	45.218	0.003	0.003	0.000	0.000	0.000	0.000
66	A	2127	PRO	0	0.019	-0.007	47.889	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	2128	ASP	-1	-0.908	-0.936	51.376	-0.016	-0.016	0.000	0.000	0.000	0.000
68	A	2129	ASN	0	-0.031	-0.020	49.476	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	2130	PRO	0	0.034	0.009	49.320	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	2131	GLN	0	0.025	0.021	48.645	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	2132	VAL	0	-0.046	-0.010	44.384	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	2133	LYS	1	0.847	0.918	41.626	0.035	0.035	0.000	0.000	0.000	0.000
73	A	2134	GLU	-1	-0.834	-0.896	40.429	-0.028	-0.028	0.000	0.000	0.000	0.000
74	A	2135	ILE	0	-0.009	-0.005	34.071	0.004	0.004	0.000	0.000	0.000	0.000
75	A	2136	ARG	1	0.815	0.875	36.666	0.017	0.017	0.000	0.000	0.000	0.000
76	A	2137	CYS	0	-0.036	-0.008	33.413	0.006	0.006	0.000	0.000	0.000	0.000
77	A	2138	ILE	0	0.032	0.029	27.719	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	2139	VAL	0	0.008	-0.003	28.467	0.009	0.009	0.000	0.000	0.000	0.000
79	A	2140	LEU	0	-0.026	-0.008	22.359	-0.012	-0.012	0.000	0.000	0.000	0.000
80	A	2141	VAL	0	0.035	0.019	24.641	0.016	0.016	0.000	0.000	0.000	0.000
81	A	2142	PRO	0	0.016	0.002	21.199	-0.014	-0.014	0.000	0.000	0.000	0.000
82	A	2143	GLN	0	-0.031	-0.014	19.366	-0.036	-0.036	0.000	0.000	0.000	0.000
83	A	2144	THR	0	0.004	0.016	16.463	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	2145	GLY	0	0.040	0.016	16.796	0.030	0.030	0.000	0.000	0.000	0.000
85	A	2146	SER	0	-0.029	-0.007	16.693	-0.043	-0.043	0.000	0.000	0.000	0.000
86	A	2147	HIS	0	0.095	0.038	18.108	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	2148	GLN	0	-0.032	-0.024	19.469	0.011	0.011	0.000	0.000	0.000	0.000
88	A	2149	GLN	0	-0.008	0.006	21.607	0.030	0.030	0.000	0.000	0.000	0.000
89	A	2150	VAL	0	0.016	0.006	21.119	-0.028	-0.028	0.000	0.000	0.000	0.000
90	A	2151	ASN	0	-0.055	-0.027	19.637	0.014	0.014	0.000	0.000	0.000	0.000
91	A	2152	LEU	0	0.018	0.000	22.416	0.008	0.008	0.000	0.000	0.000	0.000
92	A	2153	PRO	0	-0.021	-0.007	24.475	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	2154	THR	0	-0.058	-0.047	26.847	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	2155	GLN	0	-0.054	-0.021	30.050	0.005	0.005	0.000	0.000	0.000	0.000
95	A	2156	LEU	0	0.063	0.031	30.279	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	2157	PRO	0	-0.027	-0.013	29.846	0.007	0.007	0.000	0.000	0.000	0.000
97	A	2158	ASP	-1	-0.801	-0.872	31.969	0.009	0.009	0.000	0.000	0.000	0.000
98	A	2159	HIS	0	0.034	0.009	33.933	0.001	0.001	0.000	0.000	0.000	0.000
99	A	2160	GLU	-1	-0.923	-0.965	36.275	0.028	0.028	0.000	0.000	0.000	0.000
100	A	2161	LEU	0	-0.006	-0.009	35.669	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	2162	LEU	0	-0.061	-0.045	32.921	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	2163	ARG	1	0.790	0.868	37.585	-0.021	-0.021	0.000	0.000	0.000	0.000
103	A	2164	ASP	-1	-0.866	-0.906	40.706	0.004	0.004	0.000	0.000	0.000	0.000
104	A	2165	PHE	0	-0.114	-0.047	38.218	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	2166	GLU	-1	-0.770	-0.840	40.903	-0.027	-0.027	0.000	0.000	0.000	0.000
106	A	2167	PRO	0	0.002	-0.011	37.134	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	2168	LEU	0	0.008	-0.014	36.734	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	2169	GLY	0	0.036	0.036	34.883	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	2170	TRP	0	-0.089	-0.043	26.707	0.001	0.001	0.000	0.000	0.000	0.000
110	A	2171	MET	0	0.014	0.023	27.998	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	2172	HIS	1	0.803	0.873	24.638	0.179	0.179	0.000	0.000	0.000	0.000
112	A	2173	THR	0	0.033	0.028	20.654	0.006	0.006	0.000	0.000	0.000	0.000
113	A	2174	GLN	0	-0.039	-0.024	23.074	0.000	0.000	0.000	0.000	0.000	0.000
114	A	2175	PRO	0	-0.020	-0.011	19.736	0.008	0.008	0.000	0.000	0.000	0.000
115	A	2176	ASN	0	-0.005	0.003	21.973	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	2177	GLU	-1	-0.841	-0.925	25.247	-0.159	-0.159	0.000	0.000	0.000	0.000
117	A	2178	LEU	0	-0.036	-0.024	27.604	-0.011	-0.011	0.000	0.000	0.000	0.000
118	A	2179	PRO	0	-0.002	0.003	30.912	0.010	0.010	0.000	0.000	0.000	0.000
119	A	2180	GLN	0	-0.007	-0.003	33.553	0.008	0.008	0.000	0.000	0.000	0.000
120	A	2181	LEU	0	0.015	0.028	31.848	-0.012	-0.012	0.000	0.000	0.000	0.000
121	A	2182	SER	0	0.010	-0.004	28.853	0.001	0.001	0.000	0.000	0.000	0.000
122	A	2183	PRO	0	0.078	0.027	30.694	0.009	0.009	0.000	0.000	0.000	0.000
123	A	2184	GLN	0	0.035	0.025	25.940	0.021	0.021	0.000	0.000	0.000	0.000
124	A	2185	ASP	-1	-0.794	-0.841	28.689	-0.154	-0.154	0.000	0.000	0.000	0.000
125	A	2186	VAL	0	0.037	0.016	30.530	0.012	0.012	0.000	0.000	0.000	0.000
126	A	2187	THR	0	-0.017	-0.015	31.370	0.009	0.009	0.000	0.000	0.000	0.000
127	A	2188	THR	0	-0.068	-0.043	28.190	0.006	0.006	0.000	0.000	0.000	0.000
128	A	2189	HIS	0	0.034	0.003	31.022	0.005	0.005	0.000	0.000	0.000	0.000
129	A	2190	ALA	0	0.025	0.018	33.857	0.008	0.008	0.000	0.000	0.000	0.000
130	A	2191	LYS	1	0.836	0.902	30.777	0.064	0.064	0.000	0.000	0.000	0.000
131	A	2192	LEU	0	-0.055	-0.032	30.457	0.008	0.008	0.000	0.000	0.000	0.000
132	A	2193	LEU	0	0.021	0.020	34.574	0.007	0.007	0.000	0.000	0.000	0.000
133	A	2194	THR	0	-0.071	-0.022	37.532	0.004	0.004	0.000	0.000	0.000	0.000
134	A	2195	ASP	-1	-0.829	-0.883	34.917	-0.046	-0.046	0.000	0.000	0.000	0.000
135	A	2196	ASN	0	-0.088	-0.051	34.510	0.011	0.011	0.000	0.000	0.000	0.000
136	A	2197	ILE	0	0.081	0.042	38.725	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	2198	SER	0	-0.025	-0.011	39.011	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	2199	TRP	0	-0.046	-0.029	32.704	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	2200	ASP	-1	-0.771	-0.881	40.078	-0.040	-0.040	0.000	0.000	0.000	0.000
140	A	2201	GLY	0	0.013	0.003	41.318	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	2202	GLU	-1	-0.855	-0.923	42.400	-0.055	-0.055	0.000	0.000	0.000	0.000
142	A	2203	LYS	1	0.854	0.917	41.241	0.031	0.031	0.000	0.000	0.000	0.000
143	A	2204	THR	0	-0.089	-0.027	37.302	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	2205	VAL	0	-0.021	-0.008	36.144	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	2206	MET	0	-0.017	0.003	32.069	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	2207	ILE	0	0.014	-0.007	31.117	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	2208	THR	0	0.018	0.010	28.717	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	2209	CYS	0	-0.066	-0.042	26.034	0.011	0.011	0.000	0.000	0.000	0.000
149	A	2210	SER	0	0.049	0.011	25.542	-0.022	-0.022	0.000	0.000	0.000	0.000
150	A	2211	PHE	0	-0.044	-0.017	20.591	0.014	0.014	0.000	0.000	0.000	0.000
151	A	2212	THR	0	0.072	0.039	24.437	-0.018	-0.018	0.000	0.000	0.000	0.000
152	A	2213	PRO	0	0.005	-0.010	24.823	-0.008	-0.008	0.000	0.000	0.000	0.000
153	A	2214	GLY	0	-0.008	0.001	24.487	0.018	0.018	0.000	0.000	0.000	0.000
154	A	2215	SER	0	-0.034	-0.010	25.799	0.019	0.019	0.000	0.000	0.000	0.000
155	A	2216	VAL	0	-0.009	-0.010	25.756	-0.021	-0.021	0.000	0.000	0.000	0.000
156	A	2217	SER	0	0.031	0.023	27.653	0.016	0.016	0.000	0.000	0.000	0.000
157	A	2218	LEU	0	-0.026	-0.025	29.802	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	2219	THR	0	-0.010	-0.008	32.160	0.002	0.002	0.000	0.000	0.000	0.000
159	A	2220	ALA	0	0.038	0.024	33.461	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	2221	TYR	0	-0.003	-0.004	33.300	0.003	0.003	0.000	0.000	0.000	0.000
161	A	2222	LYS	1	0.910	0.956	37.109	0.059	0.059	0.000	0.000	0.000	0.000
162	A	2223	LEU	0	-0.025	-0.004	36.404	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	2224	THR	0	0.034	0.012	39.973	0.005	0.005	0.000	0.000	0.000	0.000
164	A	2225	PRO	0	0.056	0.010	42.901	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	2226	SER	0	0.016	0.005	44.479	0.001	0.001	0.000	0.000	0.000	0.000
166	A	2227	GLY	0	0.059	0.007	40.721	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	2228	TYR	0	-0.103	-0.033	39.615	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	2229	GLU	-1	-0.811	-0.897	40.432	-0.057	-0.057	0.000	0.000	0.000	0.000
169	A	2230	TRP	0	-0.037	-0.026	34.516	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	2231	GLY	0	0.010	-0.013	36.577	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	2232	LYS	1	0.779	0.873	36.291	0.053	0.053	0.000	0.000	0.000	0.000
172	A	2233	ALA	0	-0.016	0.000	38.165	0.002	0.002	0.000	0.000	0.000	0.000
173	A	2234	ASN	0	-0.055	-0.020	32.790	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	2235	THR	0	0.016	-0.008	33.737	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	2236	ASP	-1	-0.924	-0.960	31.415	-0.143	-0.143	0.000	0.000	0.000	0.000
176	A	2237	LYS	1	0.941	0.974	26.712	0.144	0.144	0.000	0.000	0.000	0.000
177	A	2238	GLY	0	0.036	0.001	27.429	-0.014	-0.014	0.000	0.000	0.000	0.000
178	A	2239	ASN	0	-0.057	-0.044	26.123	0.006	0.006	0.000	0.000	0.000	0.000
179	A	2240	ASN	0	-0.013	-0.005	30.240	0.008	0.008	0.000	0.000	0.000	0.000
180	A	2241	PRO	0	0.049	0.062	32.505	0.005	0.005	0.000	0.000	0.000	0.000
181	A	2242	LYS	1	0.923	0.969	35.215	0.115	0.115	0.000	0.000	0.000	0.000
182	A	2243	GLY	0	0.036	0.004	38.958	0.002	0.002	0.000	0.000	0.000	0.000
183	A	2244	TYR	0	-0.041	-0.014	34.677	0.008	0.008	0.000	0.000	0.000	0.000
184	A	2245	MET	0	0.022	0.002	38.935	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	2246	PRO	0	0.032	0.011	39.629	0.000	0.000	0.000	0.000	0.000	0.000
186	A	2247	THR	0	0.006	0.005	40.665	0.003	0.003	0.000	0.000	0.000	0.000
187	A	2248	HIS	0	-0.051	-0.007	39.263	0.008	0.008	0.000	0.000	0.000	0.000
188	A	2249	TYR	0	0.020	-0.003	37.386	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	2250	GLU	-1	-0.904	-0.951	40.066	-0.067	-0.067	0.000	0.000	0.000	0.000
190	A	2251	LYS	1	0.799	0.895	38.551	0.099	0.099	0.000	0.000	0.000	0.000
191	A	2252	VAL	0	0.004	0.003	39.086	0.005	0.005	0.000	0.000	0.000	0.000
192	A	2253	GLN	0	0.086	0.051	40.169	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	2254	MET	0	-0.010	0.007	33.957	0.000	0.000	0.000	0.000	0.000	0.000
194	A	2255	LEU	0	0.007	0.001	39.309	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	2256	LEU	0	0.005	0.013	33.065	0.001	0.001	0.000	0.000	0.000	0.000
196	A	2257	SER	0	-0.001	-0.012	36.977	0.003	0.003	0.000	0.000	0.000	0.000
197	A	2258	ASP	-1	-0.833	-0.906	36.947	-0.042	-0.042	0.000	0.000	0.000	0.000
198	A	2259	ARG	1	0.901	0.955	38.484	0.032	0.032	0.000	0.000	0.000	0.000
199	A	2260	PHE	0	-0.017	-0.009	38.126	0.005	0.005	0.000	0.000	0.000	0.000
200	A	2261	LEU	0	-0.001	-0.002	35.332	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	2262	GLY	0	0.032	0.003	34.409	0.001	0.001	0.000	0.000	0.000	0.000
202	A	2263	TYR	0	-0.042	-0.035	32.252	0.003	0.003	0.000	0.000	0.000	0.000
203	A	2264	PHE	0	0.029	0.004	26.534	-0.007	-0.007	0.000	0.000	0.000	0.000
204	A	2265	MET	0	0.023	0.022	28.929	0.009	0.009	0.000	0.000	0.000	0.000
205	A	2266	VAL	0	-0.028	-0.013	23.907	-0.013	-0.013	0.000	0.000	0.000	0.000
206	A	2267	PRO	0	0.055	0.017	22.746	0.004	0.004	0.000	0.000	0.000	0.000
207	A	2268	SER	0	0.024	0.000	25.089	0.014	0.014	0.000	0.000	0.000	0.000
208	A	2269	ASN	0	-0.009	-0.004	21.591	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	2270	GLY	0	0.004	0.001	22.112	0.025	0.025	0.000	0.000	0.000	0.000
210	A	2271	VAL	0	-0.008	0.005	17.001	0.011	0.011	0.000	0.000	0.000	0.000
211	A	2272	TRP	0	0.008	-0.002	17.968	-0.017	-0.017	0.000	0.000	0.000	0.000
212	A	2273	ASN	0	0.005	0.013	13.429	-0.049	-0.049	0.000	0.000	0.000	0.000
213	A	2274	TYR	0	0.015	0.012	15.132	0.052	0.052	0.000	0.000	0.000	0.000
214	A	2275	ASN	0	0.011	0.001	12.649	-0.013	-0.013	0.000	0.000	0.000	0.000
215	A	2276	PHE	0	-0.044	-0.009	7.761	-0.133	-0.133	0.000	0.000	0.000	0.000
216	A	2277	GLN	0	-0.034	-0.025	10.502	0.191	0.191	0.000	0.000	0.000	0.000
217	A	2278	GLY	0	0.073	0.045	13.353	0.001	0.001	0.000	0.000	0.000	0.000
218	A	2279	GLN	0	0.036	0.018	13.164	-0.061	-0.061	0.000	0.000	0.000	0.000
219	A	2280	ARG	1	0.863	0.924	16.127	-0.310	-0.310	0.000	0.000	0.000	0.000
220	A	2281	TRP	0	-0.009	-0.009	18.691	-0.012	-0.012	0.000	0.000	0.000	0.000
221	A	2282	SER	0	0.027	-0.002	20.203	-0.009	-0.009	0.000	0.000	0.000	0.000
222	A	2283	PRO	0	0.051	0.020	23.412	0.006	0.006	0.000	0.000	0.000	0.000
223	A	2284	ALA	0	0.008	0.012	26.279	0.001	0.001	0.000	0.000	0.000	0.000
224	A	2285	MET	0	-0.042	0.016	21.516	0.002	0.002	0.000	0.000	0.000	0.000
225	A	2286	LYS	1	0.958	0.983	26.780	-0.017	-0.017	0.000	0.000	0.000	0.000
226	A	2287	PHE	0	-0.055	-0.035	26.323	0.010	0.010	0.000	0.000	0.000	0.000
227	A	2288	ASP	-1	-0.823	-0.888	28.375	0.049	0.049	0.000	0.000	0.000	0.000
228	A	2289	VAL	0	-0.038	-0.035	27.873	0.002	0.002	0.000	0.000	0.000	0.000
229	A	2290	CYS	0	0.001	0.000	28.550	0.006	0.006	0.000	0.000	0.000	0.000
230	A	2291	LEU	0	0.024	0.019	29.284	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	2292	SER	0	-0.006	-0.011	26.368	0.011	0.011	0.000	0.000	0.000	0.000
232	A	2293	ASN	0	-0.007	0.004	25.681	-0.026	-0.026	0.000	0.000	0.000	0.000
233	A	2294	PRO	0	0.013	0.003	22.906	0.015	0.015	0.000	0.000	0.000	0.000
234	A	2295	LYS	1	0.819	0.900	18.221	-0.187	-0.187	0.000	0.000	0.000	0.000
235	A	2296	GLU	-1	-0.810	-0.936	16.217	0.055	0.055	0.000	0.000	0.000	0.000
236	A	2297	TYR	0	0.072	0.039	11.499	0.068	0.068	0.000	0.000	0.000	0.000
237	A	2298	TYR	0	-0.085	-0.078	8.507	-0.111	-0.111	0.000	0.000	0.000	0.000
238	A	2299	HIS	0	0.042	0.038	12.080	0.117	0.117	0.000	0.000	0.000	0.000
239	A	2300	GLU	-1	-0.859	-0.908	12.500	0.694	0.694	0.000	0.000	0.000	0.000
240	A	2301	ASP	-1	-0.805	-0.904	12.771	0.394	0.394	0.000	0.000	0.000	0.000
241	A	2302	HIS	0	-0.064	-0.046	12.853	-0.007	-0.007	0.000	0.000	0.000	0.000
242	A	2303	ARG	1	0.792	0.886	8.022	-1.113	-1.113	0.000	0.000	0.000	0.000
243	A	2304	PRO	0	0.006	0.009	6.111	-0.034	-0.034	0.000	0.000	0.000	0.000
244	A	2305	VAL	0	-0.044	-0.028	9.260	0.209	0.209	0.000	0.000	0.000	0.000
245	A	2306	HIS	0	0.015	0.008	8.847	-0.161	-0.161	0.000	0.000	0.000	0.000
246	A	2307	PHE	0	-0.017	0.002	2.773	-2.541	-0.957	0.580	-0.785	-1.379	0.007

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