FMO DATABASE

FMODB ID: QVR5Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3396418.025784
FMO2-HF: Nuclear repulsion	3296615.118983
FMO2-HF: Total energy	-99802.906801
FMO2-MP2: Total energy	-100093.171318

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.
-21.845	-15.848	7.79	-5.885	-7.9	0.039

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 : 0.080 / q_NPA : 0.035

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	-0.010	2.931	-4.544	-1.510	0.380	-1.492	-1.922	0.011
4	A	2065	GLU	-1	-0.820	-0.895	2.114	-15.608	-14.811	7.071	-3.536	-4.332	0.021
5	A	2066	TRP	0	-0.011	0.016	3.787	-1.149	-0.558	0.021	-0.182	-0.429	0.001
6	A	2067	ARG	1	0.956	0.965	5.743	-1.323	-1.323	0.000	0.000	0.000	0.000
7	A	2068	VAL	0	0.037	0.034	6.656	-0.173	-0.173	0.000	0.000	0.000	0.000
8	A	2069	ARG	1	0.827	0.901	5.833	2.632	2.632	0.000	0.000	0.000	0.000
9	A	2070	ALA	0	0.030	0.016	9.283	0.059	0.059	0.000	0.000	0.000	0.000
10	A	2071	ILE	0	0.012	0.013	11.292	0.014	0.014	0.000	0.000	0.000	0.000
11	A	2072	SER	0	-0.035	-0.002	11.680	-0.039	-0.039	0.000	0.000	0.000	0.000
12	A	2073	SER	0	0.039	0.006	12.860	0.006	0.006	0.000	0.000	0.000	0.000
13	A	2074	THR	0	-0.057	-0.024	15.161	0.033	0.033	0.000	0.000	0.000	0.000
14	A	2075	ASN	0	0.036	-0.002	17.613	0.052	0.052	0.000	0.000	0.000	0.000
15	A	2076	LEU	0	-0.041	-0.010	17.305	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	2077	HIS	0	-0.014	-0.013	20.512	0.009	0.009	0.000	0.000	0.000	0.000
17	A	2078	LEU	0	0.032	0.047	22.468	0.008	0.008	0.000	0.000	0.000	0.000
18	A	2079	ARG	1	0.871	0.945	20.205	0.308	0.308	0.000	0.000	0.000	0.000
19	A	2080	THR	0	-0.103	-0.055	25.481	0.012	0.012	0.000	0.000	0.000	0.000
20	A	2081	GLN	0	-0.040	-0.031	27.880	0.019	0.019	0.000	0.000	0.000	0.000
21	A	2082	HIS	0	-0.014	0.002	28.846	0.010	0.010	0.000	0.000	0.000	0.000
22	A	2083	ILE	0	-0.027	-0.017	29.961	-0.011	-0.011	0.000	0.000	0.000	0.000
23	A	2084	TYR	0	0.030	0.024	31.453	0.007	0.007	0.000	0.000	0.000	0.000
24	A	2085	VAL	0	-0.006	-0.008	33.294	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	2086	ASN	0	0.066	0.063	35.811	0.013	0.013	0.000	0.000	0.000	0.000
26	A	2087	SER	0	0.002	-0.018	37.548	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	2088	ASP	-1	-0.940	-0.972	40.624	-0.098	-0.098	0.000	0.000	0.000	0.000
28	A	2089	ASP	-1	-0.910	-0.948	42.496	-0.086	-0.086	0.000	0.000	0.000	0.000
29	A	2090	VAL	0	-0.065	-0.021	42.210	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	2091	LYS	1	0.952	0.975	44.964	0.071	0.071	0.000	0.000	0.000	0.000
31	A	2092	ASP	-1	-0.947	-0.961	47.373	-0.055	-0.055	0.000	0.000	0.000	0.000
32	A	2093	THR	0	-0.013	-0.014	48.957	0.003	0.003	0.000	0.000	0.000	0.000
33	A	2094	GLY	0	0.006	-0.003	46.832	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	2095	TYR	0	-0.031	-0.007	43.813	0.002	0.002	0.000	0.000	0.000	0.000
35	A	2096	THR	0	-0.030	-0.004	43.047	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	2097	TYR	0	-0.048	-0.078	38.423	0.004	0.004	0.000	0.000	0.000	0.000
37	A	2098	ILE	0	-0.019	-0.007	39.509	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	2099	LEU	0	0.022	0.013	31.573	0.003	0.003	0.000	0.000	0.000	0.000
39	A	2100	PRO	0	0.035	0.021	34.101	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	2101	LYS	1	0.990	0.963	33.304	0.060	0.060	0.000	0.000	0.000	0.000
41	A	2102	ASN	0	-0.011	-0.006	31.539	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	2103	ILE	0	0.013	0.020	29.559	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	2104	LEU	0	0.051	0.039	28.303	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	2105	LYS	1	0.947	0.959	27.278	0.057	0.057	0.000	0.000	0.000	0.000
45	A	2106	LYS	1	0.908	0.981	24.120	0.009	0.009	0.000	0.000	0.000	0.000
46	A	2107	PHE	0	0.050	0.016	23.752	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	2108	ILE	0	0.018	0.012	22.702	-0.019	-0.019	0.000	0.000	0.000	0.000
48	A	2109	THR	0	-0.093	-0.039	21.156	-0.019	-0.019	0.000	0.000	0.000	0.000
49	A	2110	ILE	0	-0.014	0.000	18.946	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	2111	SER	0	-0.043	-0.032	18.141	-0.024	-0.024	0.000	0.000	0.000	0.000
51	A	2112	ASP	-1	-0.809	-0.918	13.438	-0.716	-0.716	0.000	0.000	0.000	0.000
52	A	2113	LEU	0	-0.040	-0.020	16.144	0.018	0.018	0.000	0.000	0.000	0.000
53	A	2114	ARG	1	0.885	0.937	9.605	1.253	1.253	0.000	0.000	0.000	0.000
54	A	2115	THR	0	-0.051	-0.018	13.892	0.010	0.010	0.000	0.000	0.000	0.000
55	A	2116	GLN	0	-0.055	-0.037	16.469	0.050	0.050	0.000	0.000	0.000	0.000
56	A	2117	ILE	0	0.017	0.016	18.128	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	2118	ALA	0	-0.032	-0.043	20.717	0.001	0.001	0.000	0.000	0.000	0.000
58	A	2119	GLY	0	0.005	0.007	24.112	0.010	0.010	0.000	0.000	0.000	0.000
59	A	2120	PHE	0	-0.002	0.002	26.832	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	2121	MET	0	-0.026	-0.007	30.384	0.004	0.004	0.000	0.000	0.000	0.000
61	A	2122	TYR	0	0.061	0.034	32.500	0.001	0.001	0.000	0.000	0.000	0.000
62	A	2123	GLY	0	0.021	-0.010	36.306	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	2124	VAL	0	0.022	0.031	39.268	0.003	0.003	0.000	0.000	0.000	0.000
64	A	2125	SER	0	0.006	-0.018	43.018	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	2126	PRO	0	-0.061	-0.024	45.206	0.003	0.003	0.000	0.000	0.000	0.000
66	A	2127	PRO	0	0.003	-0.020	47.856	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	2128	ASP	-1	-0.873	-0.915	51.317	-0.020	-0.020	0.000	0.000	0.000	0.000
68	A	2129	ASN	0	-0.037	-0.018	49.374	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	2130	PRO	0	0.023	0.007	49.295	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	2131	GLN	0	0.038	0.019	48.629	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	2132	VAL	0	-0.047	-0.011	44.262	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	2133	LYS	1	0.853	0.926	41.526	0.040	0.040	0.000	0.000	0.000	0.000
73	A	2134	GLU	-1	-0.873	-0.921	40.422	-0.033	-0.033	0.000	0.000	0.000	0.000
74	A	2135	ILE	0	-0.011	-0.006	34.056	0.004	0.004	0.000	0.000	0.000	0.000
75	A	2136	ARG	1	0.818	0.872	36.616	0.024	0.024	0.000	0.000	0.000	0.000
76	A	2137	CYS	0	-0.034	-0.006	33.291	0.005	0.005	0.000	0.000	0.000	0.000
77	A	2138	ILE	0	0.030	0.027	27.704	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	2139	VAL	0	0.010	-0.003	28.371	0.008	0.008	0.000	0.000	0.000	0.000
79	A	2140	LEU	0	-0.035	-0.012	22.317	-0.012	-0.012	0.000	0.000	0.000	0.000
80	A	2141	VAL	0	0.047	0.022	24.461	0.017	0.017	0.000	0.000	0.000	0.000
81	A	2142	PRO	0	0.017	0.002	21.146	-0.017	-0.017	0.000	0.000	0.000	0.000
82	A	2143	GLN	0	-0.006	0.005	19.296	-0.042	-0.042	0.000	0.000	0.000	0.000
83	A	2144	THR	0	0.001	0.024	16.706	-0.009	-0.009	0.000	0.000	0.000	0.000
84	A	2145	GLY	0	0.053	0.018	16.782	0.034	0.034	0.000	0.000	0.000	0.000
85	A	2146	SER	0	-0.008	0.007	16.692	-0.046	-0.046	0.000	0.000	0.000	0.000
86	A	2147	HIS	0	0.093	0.041	18.119	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	2148	GLN	0	-0.026	-0.027	19.491	0.029	0.029	0.000	0.000	0.000	0.000
88	A	2149	GLN	0	0.002	0.018	21.616	0.023	0.023	0.000	0.000	0.000	0.000
89	A	2150	VAL	0	0.021	0.013	21.140	-0.029	-0.029	0.000	0.000	0.000	0.000
90	A	2151	ASN	0	-0.086	-0.054	19.646	0.020	0.020	0.000	0.000	0.000	0.000
91	A	2152	LEU	0	0.011	-0.009	22.389	0.007	0.007	0.000	0.000	0.000	0.000
92	A	2153	PRO	0	-0.021	-0.007	24.390	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	2154	THR	0	-0.041	-0.032	26.810	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	2155	GLN	0	-0.049	-0.020	30.018	0.005	0.005	0.000	0.000	0.000	0.000
95	A	2156	LEU	0	0.043	0.026	30.235	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	2157	PRO	0	-0.036	-0.018	29.670	0.008	0.008	0.000	0.000	0.000	0.000
97	A	2158	ASP	-1	-0.867	-0.924	31.919	0.003	0.003	0.000	0.000	0.000	0.000
98	A	2159	HIS	0	0.068	0.012	33.869	0.001	0.001	0.000	0.000	0.000	0.000
99	A	2160	GLU	-1	-0.929	-0.973	36.216	0.021	0.021	0.000	0.000	0.000	0.000
100	A	2161	LEU	0	-0.004	-0.003	35.731	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	2162	LEU	0	-0.061	-0.043	32.891	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	2163	ARG	1	0.849	0.927	37.532	-0.015	-0.015	0.000	0.000	0.000	0.000
103	A	2164	ASP	-1	-0.871	-0.906	40.655	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	2165	PHE	0	-0.113	-0.040	38.328	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	2166	GLU	-1	-0.765	-0.853	40.858	-0.032	-0.032	0.000	0.000	0.000	0.000
106	A	2167	PRO	0	0.015	-0.003	37.179	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	2168	LEU	0	0.000	-0.015	36.704	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	2169	GLY	0	0.031	0.034	34.859	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	2170	TRP	0	-0.099	-0.062	26.823	0.001	0.001	0.000	0.000	0.000	0.000
110	A	2171	MET	0	0.029	0.027	27.858	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	2172	HIS	1	0.784	0.852	24.635	0.194	0.194	0.000	0.000	0.000	0.000
112	A	2173	THR	0	0.042	0.036	20.656	0.007	0.007	0.000	0.000	0.000	0.000
113	A	2174	GLN	0	-0.035	-0.013	23.099	0.002	0.002	0.000	0.000	0.000	0.000
114	A	2175	PRO	0	-0.017	-0.007	19.924	0.008	0.008	0.000	0.000	0.000	0.000
115	A	2176	ASN	0	0.015	0.011	21.913	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	2177	GLU	-1	-0.881	-0.943	25.194	-0.166	-0.166	0.000	0.000	0.000	0.000
117	A	2178	LEU	0	-0.037	-0.022	27.685	-0.012	-0.012	0.000	0.000	0.000	0.000
118	A	2179	PRO	0	-0.009	0.003	30.858	0.010	0.010	0.000	0.000	0.000	0.000
119	A	2180	GLN	0	-0.009	-0.008	33.573	0.005	0.005	0.000	0.000	0.000	0.000
120	A	2181	LEU	0	0.026	0.034	31.838	-0.012	-0.012	0.000	0.000	0.000	0.000
121	A	2182	SER	0	0.032	0.042	28.544	0.005	0.005	0.000	0.000	0.000	0.000
122	A	2183	PRO	0	0.078	0.027	30.587	0.009	0.009	0.000	0.000	0.000	0.000
123	A	2184	GLN	0	0.033	0.011	26.226	0.025	0.025	0.000	0.000	0.000	0.000
124	A	2185	ASP	-1	-0.809	-0.873	28.346	-0.165	-0.165	0.000	0.000	0.000	0.000
125	A	2186	VAL	0	0.025	0.012	30.533	0.012	0.012	0.000	0.000	0.000	0.000
126	A	2187	THR	0	-0.010	-0.011	31.409	0.010	0.010	0.000	0.000	0.000	0.000
127	A	2188	THR	0	-0.059	-0.027	28.367	0.007	0.007	0.000	0.000	0.000	0.000
128	A	2189	HIS	0	0.040	0.012	31.015	0.005	0.005	0.000	0.000	0.000	0.000
129	A	2190	ALA	0	0.032	0.015	33.847	0.009	0.009	0.000	0.000	0.000	0.000
130	A	2191	LYS	1	0.878	0.969	31.741	0.069	0.069	0.000	0.000	0.000	0.000
131	A	2192	LEU	0	-0.049	-0.045	30.581	0.009	0.009	0.000	0.000	0.000	0.000
132	A	2193	LEU	0	0.003	0.006	34.553	0.007	0.007	0.000	0.000	0.000	0.000
133	A	2194	THR	0	-0.036	-0.005	37.459	0.005	0.005	0.000	0.000	0.000	0.000
134	A	2195	ASP	-1	-0.912	-0.954	35.007	-0.051	-0.051	0.000	0.000	0.000	0.000
135	A	2196	ASN	0	-0.091	-0.055	34.445	0.011	0.011	0.000	0.000	0.000	0.000
136	A	2197	ILE	0	0.087	0.046	38.694	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	2198	SER	0	-0.033	-0.015	38.875	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	2199	TRP	0	-0.041	-0.028	32.834	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	2200	ASP	-1	-0.802	-0.889	40.049	-0.043	-0.043	0.000	0.000	0.000	0.000
140	A	2201	GLY	0	0.010	0.000	41.302	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	2202	GLU	-1	-0.886	-0.943	42.384	-0.057	-0.057	0.000	0.000	0.000	0.000
142	A	2203	LYS	1	0.853	0.907	41.256	0.036	0.036	0.000	0.000	0.000	0.000
143	A	2204	THR	0	-0.078	-0.007	37.275	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	2205	VAL	0	-0.013	-0.004	35.806	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	2206	MET	0	-0.019	0.002	31.986	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	2207	ILE	0	0.005	-0.005	30.958	0.000	0.000	0.000	0.000	0.000	0.000
147	A	2208	THR	0	0.018	0.011	28.717	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	2209	CYS	0	-0.068	-0.048	25.968	0.011	0.011	0.000	0.000	0.000	0.000
149	A	2210	SER	0	0.046	0.011	25.547	-0.023	-0.023	0.000	0.000	0.000	0.000
150	A	2211	PHE	0	-0.038	-0.015	20.779	0.014	0.014	0.000	0.000	0.000	0.000
151	A	2212	THR	0	0.070	0.037	24.377	-0.015	-0.015	0.000	0.000	0.000	0.000
152	A	2213	PRO	0	-0.011	-0.016	24.792	-0.009	-0.009	0.000	0.000	0.000	0.000
153	A	2214	GLY	0	-0.008	-0.012	24.450	0.018	0.018	0.000	0.000	0.000	0.000
154	A	2215	SER	0	-0.033	-0.005	25.754	0.019	0.019	0.000	0.000	0.000	0.000
155	A	2216	VAL	0	-0.008	-0.002	25.697	-0.022	-0.022	0.000	0.000	0.000	0.000
156	A	2217	SER	0	0.050	0.025	27.588	0.017	0.017	0.000	0.000	0.000	0.000
157	A	2218	LEU	0	-0.020	-0.023	29.477	-0.008	-0.008	0.000	0.000	0.000	0.000
158	A	2219	THR	0	-0.009	-0.006	32.129	0.003	0.003	0.000	0.000	0.000	0.000
159	A	2220	ALA	0	0.036	0.027	33.462	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	2221	TYR	0	0.000	-0.002	33.364	0.003	0.003	0.000	0.000	0.000	0.000
161	A	2222	LYS	1	0.964	0.989	37.104	0.063	0.063	0.000	0.000	0.000	0.000
162	A	2223	LEU	0	-0.035	-0.008	36.635	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	2224	THR	0	0.038	0.017	39.971	0.004	0.004	0.000	0.000	0.000	0.000
164	A	2225	PRO	0	0.044	0.012	42.901	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	2226	SER	0	0.021	-0.003	44.148	0.001	0.001	0.000	0.000	0.000	0.000
166	A	2227	GLY	0	0.069	0.009	40.722	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	2228	TYR	0	-0.096	-0.026	39.543	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	2229	GLU	-1	-0.916	-0.965	40.430	-0.061	-0.061	0.000	0.000	0.000	0.000
169	A	2230	TRP	0	-0.060	-0.037	34.743	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	2231	GLY	0	0.011	-0.012	36.582	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	2232	LYS	1	0.885	0.944	36.291	0.056	0.056	0.000	0.000	0.000	0.000
172	A	2233	ALA	0	-0.020	0.000	38.162	0.002	0.002	0.000	0.000	0.000	0.000
173	A	2234	ASN	0	-0.066	-0.023	32.616	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	2235	THR	0	-0.014	-0.026	33.719	0.000	0.000	0.000	0.000	0.000	0.000
175	A	2236	ASP	-1	-0.935	-0.966	31.467	-0.156	-0.156	0.000	0.000	0.000	0.000
176	A	2237	LYS	1	0.944	0.981	26.540	0.150	0.150	0.000	0.000	0.000	0.000
177	A	2238	GLY	0	0.037	0.003	27.458	-0.014	-0.014	0.000	0.000	0.000	0.000
178	A	2239	ASN	0	-0.058	-0.044	26.330	0.007	0.007	0.000	0.000	0.000	0.000
179	A	2240	ASN	0	-0.015	-0.002	30.273	0.006	0.006	0.000	0.000	0.000	0.000
180	A	2241	PRO	0	0.074	0.073	32.532	0.006	0.006	0.000	0.000	0.000	0.000
181	A	2242	LYS	1	0.981	0.985	35.242	0.105	0.105	0.000	0.000	0.000	0.000
182	A	2243	GLY	0	0.016	-0.001	38.985	0.002	0.002	0.000	0.000	0.000	0.000
183	A	2244	TYR	0	-0.017	-0.021	34.610	0.008	0.008	0.000	0.000	0.000	0.000
184	A	2245	MET	0	0.006	0.000	38.958	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	2246	PRO	0	0.023	0.003	39.646	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	2247	THR	0	0.011	0.000	40.686	0.003	0.003	0.000	0.000	0.000	0.000
187	A	2248	HIS	0	-0.038	0.009	39.422	0.007	0.007	0.000	0.000	0.000	0.000
188	A	2249	TYR	0	0.024	0.006	37.412	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	2250	GLU	-1	-0.902	-0.955	40.074	-0.071	-0.071	0.000	0.000	0.000	0.000
190	A	2251	LYS	1	0.800	0.896	38.473	0.104	0.104	0.000	0.000	0.000	0.000
191	A	2252	VAL	0	-0.006	0.000	38.974	0.006	0.006	0.000	0.000	0.000	0.000
192	A	2253	GLN	0	0.076	0.037	40.168	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	2254	MET	0	0.000	0.005	34.059	0.000	0.000	0.000	0.000	0.000	0.000
194	A	2255	LEU	0	0.009	0.002	39.290	0.000	0.000	0.000	0.000	0.000	0.000
195	A	2256	LEU	0	0.000	0.014	32.975	0.001	0.001	0.000	0.000	0.000	0.000
196	A	2257	SER	0	-0.008	-0.014	36.964	0.003	0.003	0.000	0.000	0.000	0.000
197	A	2258	ASP	-1	-0.952	-0.988	37.330	-0.041	-0.041	0.000	0.000	0.000	0.000
198	A	2259	ARG	1	0.980	1.008	38.430	0.039	0.039	0.000	0.000	0.000	0.000
199	A	2260	PHE	0	-0.017	-0.008	38.604	0.005	0.005	0.000	0.000	0.000	0.000
200	A	2261	LEU	0	-0.002	-0.001	35.379	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	2262	GLY	0	0.030	0.003	34.367	0.001	0.001	0.000	0.000	0.000	0.000
202	A	2263	TYR	0	-0.031	-0.030	32.197	0.003	0.003	0.000	0.000	0.000	0.000
203	A	2264	PHE	0	0.031	0.002	26.389	-0.008	-0.008	0.000	0.000	0.000	0.000
204	A	2265	MET	0	0.019	0.027	28.875	0.009	0.009	0.000	0.000	0.000	0.000
205	A	2266	VAL	0	-0.026	-0.010	23.825	-0.014	-0.014	0.000	0.000	0.000	0.000
206	A	2267	PRO	0	0.049	0.012	22.785	0.006	0.006	0.000	0.000	0.000	0.000
207	A	2268	SER	0	0.023	0.002	25.020	0.013	0.013	0.000	0.000	0.000	0.000
208	A	2269	ASN	0	-0.006	0.008	21.388	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	2270	GLY	0	0.002	-0.003	22.034	0.024	0.024	0.000	0.000	0.000	0.000
210	A	2271	VAL	0	0.010	0.008	17.101	0.007	0.007	0.000	0.000	0.000	0.000
211	A	2272	TRP	0	0.001	-0.002	17.947	-0.016	-0.016	0.000	0.000	0.000	0.000
212	A	2273	ASN	0	-0.006	0.010	13.211	-0.042	-0.042	0.000	0.000	0.000	0.000
213	A	2274	TYR	0	0.030	0.010	15.117	0.043	0.043	0.000	0.000	0.000	0.000
214	A	2275	ASN	0	0.027	0.002	12.701	-0.019	-0.019	0.000	0.000	0.000	0.000
215	A	2276	PHE	0	-0.046	-0.006	7.714	-0.145	-0.145	0.000	0.000	0.000	0.000
216	A	2277	GLN	0	-0.082	-0.064	10.457	0.163	0.163	0.000	0.000	0.000	0.000
217	A	2278	GLY	0	0.074	0.047	13.299	0.007	0.007	0.000	0.000	0.000	0.000
218	A	2279	GLN	0	0.032	0.019	13.275	-0.047	-0.047	0.000	0.000	0.000	0.000
219	A	2280	ARG	1	0.885	0.936	16.629	-0.279	-0.279	0.000	0.000	0.000	0.000
220	A	2281	TRP	0	-0.019	-0.009	18.610	-0.009	-0.009	0.000	0.000	0.000	0.000
221	A	2282	SER	0	0.008	-0.013	20.157	-0.008	-0.008	0.000	0.000	0.000	0.000
222	A	2283	PRO	0	0.054	0.018	23.374	0.006	0.006	0.000	0.000	0.000	0.000
223	A	2284	ALA	0	0.012	0.010	26.246	0.001	0.001	0.000	0.000	0.000	0.000
224	A	2285	MET	0	-0.053	0.020	21.680	0.003	0.003	0.000	0.000	0.000	0.000
225	A	2286	LYS	1	0.982	0.988	26.730	-0.014	-0.014	0.000	0.000	0.000	0.000
226	A	2287	PHE	0	-0.064	-0.043	26.281	0.009	0.009	0.000	0.000	0.000	0.000
227	A	2288	ASP	-1	-0.816	-0.884	28.314	0.038	0.038	0.000	0.000	0.000	0.000
228	A	2289	VAL	0	-0.038	-0.033	27.942	0.001	0.001	0.000	0.000	0.000	0.000
229	A	2290	CYS	0	0.004	-0.011	28.541	0.006	0.006	0.000	0.000	0.000	0.000
230	A	2291	LEU	0	0.020	0.018	29.221	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	2292	SER	0	-0.008	-0.013	25.641	0.016	0.016	0.000	0.000	0.000	0.000
232	A	2293	ASN	0	-0.004	0.007	25.327	-0.028	-0.028	0.000	0.000	0.000	0.000
233	A	2294	PRO	0	-0.006	-0.004	23.004	0.015	0.015	0.000	0.000	0.000	0.000
234	A	2295	LYS	1	0.804	0.901	18.207	-0.156	-0.156	0.000	0.000	0.000	0.000
235	A	2296	GLU	-1	-0.795	-0.932	16.097	0.025	0.025	0.000	0.000	0.000	0.000
236	A	2297	TYR	0	0.088	0.047	11.393	0.065	0.065	0.000	0.000	0.000	0.000
237	A	2298	TYR	0	-0.051	-0.042	8.121	-0.154	-0.154	0.000	0.000	0.000	0.000
238	A	2299	HIS	0	0.054	0.053	12.034	0.112	0.112	0.000	0.000	0.000	0.000
239	A	2300	GLU	-1	-0.950	-0.978	12.439	0.541	0.541	0.000	0.000	0.000	0.000
240	A	2301	ASP	-1	-0.814	-0.914	12.689	0.360	0.360	0.000	0.000	0.000	0.000
241	A	2302	HIS	0	-0.063	-0.035	12.572	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	2303	ARG	1	0.879	0.940	8.055	-1.030	-1.030	0.000	0.000	0.000	0.000
243	A	2304	PRO	0	-0.013	0.007	6.022	-0.015	-0.015	0.000	0.000	0.000	0.000
244	A	2305	VAL	0	-0.033	-0.024	9.186	0.202	0.202	0.000	0.000	0.000	0.000
245	A	2306	HIS	0	-0.001	-0.003	8.845	-0.168	-0.168	0.000	0.000	0.000	0.000
246	A	2307	PHE	0	0.000	0.012	2.901	-2.229	-0.654	0.318	-0.675	-1.217	0.006

Top

Graph

Manual

About

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