FMO DATABASE

FMODB ID: LN1R9

Calculation Name: 2QOP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QOP

Chain ID: A

ChEMBL ID:

UniProt ID: P0ACS9

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	206
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2360681.634942
FMO2-HF: Nuclear repulsion	2276575.28053
FMO2-HF: Total energy	-84106.354412
FMO2-MP2: Total energy	-84347.967146

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:7:GLN)

Summations of interaction energy for fragment #1(A:7:GLN)

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.
-1.667	2.516	0.587	-2.028	-2.743	-0.001

Interaction energy analysis for fragmet #1(A:7:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.057 / q_NPA : -0.050

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	9	ALA	0	-0.023	-0.009	3.338	-1.044	1.569	0.014	-1.261	-1.366	0.005
4	A	10	GLN	0	0.036	-0.007	2.842	-0.283	1.043	0.574	-0.737	-1.164	-0.006
5	A	11	GLU	-1	-0.912	-0.935	4.661	-3.017	-2.773	-0.001	-0.030	-0.213	0.000
6	A	12	THR	0	-0.053	-0.045	6.551	0.890	0.890	0.000	0.000	0.000	0.000
7	A	13	ARG	1	0.752	0.867	8.052	0.166	0.166	0.000	0.000	0.000	0.000
8	A	14	GLN	0	0.076	0.031	9.552	0.273	0.273	0.000	0.000	0.000	0.000
9	A	15	HIS	0	-0.005	0.002	11.177	0.111	0.111	0.000	0.000	0.000	0.000
10	A	16	ILE	0	-0.021	-0.014	12.557	0.092	0.092	0.000	0.000	0.000	0.000
11	A	17	LEU	0	0.021	0.018	13.634	0.058	0.058	0.000	0.000	0.000	0.000
12	A	18	ASP	-1	-0.818	-0.880	15.234	-0.556	-0.556	0.000	0.000	0.000	0.000
13	A	19	VAL	0	-0.081	-0.047	17.091	0.047	0.047	0.000	0.000	0.000	0.000
14	A	20	ALA	0	0.016	0.003	18.608	0.041	0.041	0.000	0.000	0.000	0.000
15	A	21	LEU	0	0.015	0.019	20.155	0.031	0.031	0.000	0.000	0.000	0.000
16	A	22	ARG	1	0.932	0.971	18.185	0.563	0.563	0.000	0.000	0.000	0.000
17	A	23	LEU	0	0.031	0.004	22.320	0.022	0.022	0.000	0.000	0.000	0.000
18	A	24	PHE	0	-0.026	-0.025	22.513	0.021	0.021	0.000	0.000	0.000	0.000
19	A	25	SER	0	0.005	0.005	26.421	0.022	0.022	0.000	0.000	0.000	0.000
20	A	26	GLN	0	-0.051	-0.021	26.819	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	27	GLN	0	-0.039	-0.025	28.719	0.001	0.001	0.000	0.000	0.000	0.000
22	A	28	GLY	0	0.037	0.040	29.979	0.012	0.012	0.000	0.000	0.000	0.000
23	A	29	VAL	0	0.018	0.010	26.662	-0.015	-0.015	0.000	0.000	0.000	0.000
24	A	30	SER	0	0.019	0.004	28.797	0.001	0.001	0.000	0.000	0.000	0.000
25	A	31	SER	0	-0.078	-0.036	31.539	0.011	0.011	0.000	0.000	0.000	0.000
26	A	32	THR	0	-0.005	0.007	25.289	-0.014	-0.014	0.000	0.000	0.000	0.000
27	A	33	SER	0	-0.086	-0.060	26.132	0.008	0.008	0.000	0.000	0.000	0.000
28	A	34	LEU	0	0.089	0.015	19.911	-0.027	-0.027	0.000	0.000	0.000	0.000
29	A	35	GLY	0	-0.052	-0.045	21.183	-0.034	-0.034	0.000	0.000	0.000	0.000
30	A	36	GLU	-1	-0.819	-0.885	23.166	-0.242	-0.242	0.000	0.000	0.000	0.000
31	A	37	ILE	0	0.021	0.024	18.502	-0.029	-0.029	0.000	0.000	0.000	0.000
32	A	38	ALA	0	-0.018	0.001	18.317	-0.058	-0.058	0.000	0.000	0.000	0.000
33	A	39	LYS	1	0.915	0.948	18.463	0.307	0.307	0.000	0.000	0.000	0.000
34	A	40	ALA	0	0.009	0.009	19.567	0.029	0.029	0.000	0.000	0.000	0.000
35	A	41	ALA	0	0.029	0.025	15.171	-0.022	-0.022	0.000	0.000	0.000	0.000
36	A	42	GLY	0	-0.054	-0.004	15.427	-0.134	-0.134	0.000	0.000	0.000	0.000
37	A	43	VAL	0	0.012	0.008	12.993	-0.136	-0.136	0.000	0.000	0.000	0.000
38	A	44	THR	0	0.013	0.001	15.273	0.114	0.114	0.000	0.000	0.000	0.000
39	A	45	ARG	1	1.014	0.984	16.855	0.223	0.223	0.000	0.000	0.000	0.000
40	A	46	GLY	0	-0.010	-0.010	18.068	0.039	0.039	0.000	0.000	0.000	0.000
41	A	47	ALA	0	0.022	0.015	12.703	0.061	0.061	0.000	0.000	0.000	0.000
42	A	48	ILE	0	-0.013	-0.003	13.847	0.045	0.045	0.000	0.000	0.000	0.000
43	A	49	TYR	0	-0.025	-0.018	16.013	0.011	0.011	0.000	0.000	0.000	0.000
44	A	50	TRP	0	-0.048	-0.001	10.809	-0.031	-0.031	0.000	0.000	0.000	0.000
45	A	51	HIS	0	-0.022	-0.004	8.066	0.206	0.206	0.000	0.000	0.000	0.000
46	A	52	PHE	0	0.036	0.013	13.226	0.039	0.039	0.000	0.000	0.000	0.000
47	A	53	LYS	1	0.857	0.930	16.724	-0.120	-0.120	0.000	0.000	0.000	0.000
48	A	54	ASP	-1	-0.835	-0.946	20.013	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	55	LYS	1	0.886	0.942	21.610	0.099	0.099	0.000	0.000	0.000	0.000
50	A	56	SER	0	0.029	0.018	23.524	-0.018	-0.018	0.000	0.000	0.000	0.000
51	A	57	ASP	-1	-0.857	-0.905	18.461	0.095	0.095	0.000	0.000	0.000	0.000
52	A	58	LEU	0	-0.009	0.003	17.547	0.001	0.001	0.000	0.000	0.000	0.000
53	A	59	PHE	0	0.006	-0.011	19.416	-0.019	-0.019	0.000	0.000	0.000	0.000
54	A	60	SER	0	-0.014	-0.035	21.350	0.000	0.000	0.000	0.000	0.000	0.000
55	A	61	GLU	-1	-0.802	-0.864	13.371	0.095	0.095	0.000	0.000	0.000	0.000
56	A	62	ILE	0	-0.017	0.001	17.214	-0.015	-0.015	0.000	0.000	0.000	0.000
57	A	63	TRP	0	0.006	-0.016	19.318	-0.015	-0.015	0.000	0.000	0.000	0.000
58	A	64	GLU	-1	-0.961	-0.957	16.952	0.130	0.130	0.000	0.000	0.000	0.000
59	A	65	LEU	0	-0.049	-0.014	12.168	0.013	0.013	0.000	0.000	0.000	0.000
60	A	66	SER	0	-0.066	-0.039	16.280	-0.028	-0.028	0.000	0.000	0.000	0.000
61	A	67	GLU	-1	-0.778	-0.861	18.340	-0.094	-0.094	0.000	0.000	0.000	0.000
62	A	68	SER	0	-0.017	-0.021	20.930	0.019	0.019	0.000	0.000	0.000	0.000
63	A	69	ASN	0	0.041	0.023	20.672	0.007	0.007	0.000	0.000	0.000	0.000
64	A	70	ILE	0	-0.002	-0.024	22.544	0.006	0.006	0.000	0.000	0.000	0.000
65	A	71	GLY	0	-0.004	0.007	25.289	0.003	0.003	0.000	0.000	0.000	0.000
66	A	72	GLU	-1	-0.899	-0.952	19.979	0.143	0.143	0.000	0.000	0.000	0.000
67	A	73	LEU	0	-0.014	-0.011	23.632	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	74	GLU	-1	-0.960	-0.981	26.039	0.059	0.059	0.000	0.000	0.000	0.000
69	A	75	LEU	0	0.011	0.002	25.092	0.000	0.000	0.000	0.000	0.000	0.000
70	A	76	GLU	-1	-0.911	-0.933	24.946	-0.021	-0.021	0.000	0.000	0.000	0.000
71	A	77	TYR	0	0.004	-0.029	26.846	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	78	GLN	0	0.002	-0.003	30.289	0.006	0.006	0.000	0.000	0.000	0.000
73	A	79	ALA	0	-0.038	-0.002	29.033	0.004	0.004	0.000	0.000	0.000	0.000
74	A	80	LYS	1	0.806	0.910	28.670	0.013	0.013	0.000	0.000	0.000	0.000
75	A	81	PHE	0	-0.043	-0.019	32.538	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	82	PRO	0	0.019	0.013	35.092	0.004	0.004	0.000	0.000	0.000	0.000
77	A	83	GLY	0	-0.025	-0.011	36.781	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	84	ASP	-1	-0.823	-0.890	38.186	0.016	0.016	0.000	0.000	0.000	0.000
79	A	85	PRO	0	0.040	0.015	37.276	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	86	LEU	0	0.057	0.007	37.710	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	87	SER	0	-0.042	-0.052	37.441	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	88	VAL	0	-0.007	0.018	32.364	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	89	LEU	0	-0.017	-0.011	33.808	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	90	ARG	1	0.810	0.894	35.881	0.003	0.003	0.000	0.000	0.000	0.000
85	A	91	GLU	-1	-0.726	-0.845	32.565	-0.034	-0.034	0.000	0.000	0.000	0.000
86	A	92	ILE	0	0.003	0.016	29.444	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	93	LEU	0	-0.018	-0.014	31.204	-0.010	-0.010	0.000	0.000	0.000	0.000
88	A	94	ILE	0	-0.006	-0.001	33.236	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	95	HIS	0	0.036	0.029	25.185	0.003	0.003	0.000	0.000	0.000	0.000
90	A	96	VAL	0	-0.009	0.008	29.189	-0.015	-0.015	0.000	0.000	0.000	0.000
91	A	97	LEU	0	-0.006	-0.003	30.401	-0.011	-0.011	0.000	0.000	0.000	0.000
92	A	98	GLU	-1	-0.912	-0.958	30.821	-0.092	-0.092	0.000	0.000	0.000	0.000
93	A	99	SER	0	-0.013	-0.015	26.016	-0.016	-0.016	0.000	0.000	0.000	0.000
94	A	100	THR	0	-0.007	-0.018	27.297	-0.018	-0.018	0.000	0.000	0.000	0.000
95	A	101	VAL	0	-0.022	0.001	29.465	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	102	THR	0	-0.028	-0.029	26.873	-0.013	-0.013	0.000	0.000	0.000	0.000
97	A	103	GLU	-1	-0.871	-0.933	22.954	-0.184	-0.184	0.000	0.000	0.000	0.000
98	A	104	GLU	-1	-0.820	-0.898	21.777	-0.284	-0.284	0.000	0.000	0.000	0.000
99	A	105	ARG	1	0.829	0.873	14.197	0.486	0.486	0.000	0.000	0.000	0.000
100	A	106	ARG	1	0.791	0.873	21.808	0.127	0.127	0.000	0.000	0.000	0.000
101	A	107	ARG	1	0.756	0.874	24.940	0.240	0.240	0.000	0.000	0.000	0.000
102	A	108	LEU	0	-0.042	-0.033	23.089	0.010	0.010	0.000	0.000	0.000	0.000
103	A	109	LEU	0	0.029	0.019	23.627	0.008	0.008	0.000	0.000	0.000	0.000
104	A	110	MET	0	-0.010	-0.014	25.504	0.017	0.017	0.000	0.000	0.000	0.000
105	A	111	GLU	-1	-0.785	-0.875	28.769	-0.136	-0.136	0.000	0.000	0.000	0.000
106	A	112	ILE	0	-0.048	-0.023	25.896	0.005	0.005	0.000	0.000	0.000	0.000
107	A	113	ILE	0	-0.057	-0.030	27.210	0.011	0.011	0.000	0.000	0.000	0.000
108	A	114	PHE	0	-0.012	-0.015	30.959	0.010	0.010	0.000	0.000	0.000	0.000
109	A	115	HIS	0	-0.004	0.020	33.027	0.005	0.005	0.000	0.000	0.000	0.000
110	A	116	LYS	1	0.749	0.878	30.370	0.158	0.158	0.000	0.000	0.000	0.000
111	A	117	CYS	0	-0.030	-0.016	30.435	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	118	GLU	-1	-0.884	-0.955	30.515	-0.084	-0.084	0.000	0.000	0.000	0.000
113	A	119	PHE	0	0.012	-0.022	30.888	0.006	0.006	0.000	0.000	0.000	0.000
114	A	120	VAL	0	-0.002	0.003	34.224	0.006	0.006	0.000	0.000	0.000	0.000
115	A	121	GLY	0	0.023	0.012	34.511	0.007	0.007	0.000	0.000	0.000	0.000
116	A	122	GLU	-1	-0.874	-0.956	28.629	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	123	MET	0	-0.048	-0.001	26.861	0.007	0.007	0.000	0.000	0.000	0.000
118	A	124	ALA	0	0.016	0.008	30.700	0.001	0.001	0.000	0.000	0.000	0.000
119	A	125	VAL	0	0.010	0.002	28.541	0.008	0.008	0.000	0.000	0.000	0.000
120	A	126	VAL	0	0.054	0.017	25.770	0.010	0.010	0.000	0.000	0.000	0.000
121	A	127	GLN	0	0.038	0.045	28.587	0.008	0.008	0.000	0.000	0.000	0.000
122	A	128	GLN	0	-0.015	-0.019	31.949	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	129	ALA	0	0.008	0.014	27.217	0.008	0.008	0.000	0.000	0.000	0.000
124	A	130	GLN	0	0.029	0.002	28.281	0.003	0.003	0.000	0.000	0.000	0.000
125	A	131	ARG	1	0.846	0.932	30.139	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	132	ASN	0	0.033	0.000	31.219	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	133	LEU	0	0.019	0.032	26.153	0.005	0.005	0.000	0.000	0.000	0.000
128	A	134	CYS	0	-0.052	-0.026	30.412	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	135	LEU	0	-0.030	-0.033	33.581	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	136	GLU	-1	-0.889	-0.934	31.568	0.078	0.078	0.000	0.000	0.000	0.000
131	A	137	SER	0	-0.056	-0.007	32.104	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	138	TYR	0	-0.022	-0.019	33.529	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	139	ASP	-1	-0.791	-0.886	36.355	0.046	0.046	0.000	0.000	0.000	0.000
134	A	140	ARG	1	0.966	0.991	27.822	-0.064	-0.064	0.000	0.000	0.000	0.000
135	A	141	ILE	0	0.009	0.011	34.411	0.000	0.000	0.000	0.000	0.000	0.000
136	A	142	GLU	-1	-0.798	-0.872	36.827	0.034	0.034	0.000	0.000	0.000	0.000
137	A	143	GLN	0	0.015	-0.001	37.101	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	144	THR	0	0.032	0.027	35.582	0.003	0.003	0.000	0.000	0.000	0.000
139	A	145	LEU	0	-0.019	-0.016	37.891	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	146	LYS	1	0.895	0.936	41.394	-0.040	-0.040	0.000	0.000	0.000	0.000
141	A	147	HIS	0	0.005	0.012	37.629	0.001	0.001	0.000	0.000	0.000	0.000
142	A	148	CYS	0	-0.012	-0.005	40.377	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	149	ILE	0	-0.083	-0.031	42.968	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	150	GLU	-1	-0.923	-0.963	42.433	0.058	0.058	0.000	0.000	0.000	0.000
145	A	151	ALA	0	-0.014	-0.001	43.357	0.001	0.001	0.000	0.000	0.000	0.000
146	A	152	LYS	1	0.858	0.930	45.498	-0.035	-0.035	0.000	0.000	0.000	0.000
147	A	153	MET	0	0.007	0.014	42.690	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	154	LEU	0	0.008	0.008	43.558	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	155	PRO	0	-0.039	-0.015	47.552	0.003	0.003	0.000	0.000	0.000	0.000
150	A	156	ALA	0	0.031	0.003	49.870	0.001	0.001	0.000	0.000	0.000	0.000
151	A	157	ASP	-1	-0.882	-0.921	51.296	0.018	0.018	0.000	0.000	0.000	0.000
152	A	158	LEU	0	0.021	0.021	46.028	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	159	MET	0	-0.001	0.016	48.813	0.002	0.002	0.000	0.000	0.000	0.000
154	A	160	THR	0	0.005	-0.036	43.398	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	161	ARG	1	0.847	0.909	40.165	-0.036	-0.036	0.000	0.000	0.000	0.000
156	A	162	ARG	1	0.844	0.883	44.134	-0.009	-0.009	0.000	0.000	0.000	0.000
157	A	163	ALA	0	0.036	0.023	43.911	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	164	ALA	0	0.037	0.020	39.812	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	165	ILE	0	-0.044	-0.025	40.049	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	166	ILE	0	-0.005	0.004	41.877	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	167	MET	0	0.024	0.029	35.805	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	168	ARG	1	0.970	0.970	31.638	0.001	0.001	0.000	0.000	0.000	0.000
163	A	169	GLY	0	0.014	0.012	37.729	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	170	TYR	0	-0.053	-0.046	40.216	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	171	ILE	0	0.005	0.004	34.658	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	172	SER	0	-0.013	-0.039	35.175	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	173	GLY	0	0.017	0.025	36.113	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	174	LEU	0	0.015	0.010	38.481	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	175	MET	0	-0.048	-0.018	30.979	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	176	GLU	-1	-0.937	-0.969	35.293	-0.074	-0.074	0.000	0.000	0.000	0.000
171	A	177	ASN	0	-0.010	-0.019	36.576	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	178	TRP	0	-0.021	-0.001	32.143	-0.008	-0.008	0.000	0.000	0.000	0.000
173	A	179	LEU	0	-0.042	-0.029	31.255	-0.007	-0.007	0.000	0.000	0.000	0.000
174	A	180	PHE	0	-0.042	0.012	35.231	-0.006	-0.006	0.000	0.000	0.000	0.000
175	A	181	ALA	0	-0.024	-0.022	38.334	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	182	PRO	0	0.054	0.043	35.998	0.004	0.004	0.000	0.000	0.000	0.000
177	A	183	GLN	0	-0.043	-0.037	38.081	0.000	0.000	0.000	0.000	0.000	0.000
178	A	184	SER	0	-0.094	-0.035	41.191	0.006	0.006	0.000	0.000	0.000	0.000
179	A	185	PHE	0	0.044	0.014	39.247	0.005	0.005	0.000	0.000	0.000	0.000
180	A	186	ASP	-1	-0.773	-0.875	37.399	-0.115	-0.115	0.000	0.000	0.000	0.000
181	A	187	LEU	0	0.040	0.021	34.674	0.006	0.006	0.000	0.000	0.000	0.000
182	A	188	LYS	1	0.881	0.932	32.854	0.125	0.125	0.000	0.000	0.000	0.000
183	A	189	LYS	1	0.808	0.879	35.300	0.104	0.104	0.000	0.000	0.000	0.000
184	A	190	GLU	-1	-0.902	-0.930	38.359	-0.058	-0.058	0.000	0.000	0.000	0.000
185	A	191	ALA	0	0.004	0.021	35.552	0.006	0.006	0.000	0.000	0.000	0.000
186	A	192	ARG	1	0.831	0.861	34.993	0.047	0.047	0.000	0.000	0.000	0.000
187	A	193	ASP	-1	-0.880	-0.928	38.940	-0.041	-0.041	0.000	0.000	0.000	0.000
188	A	194	TYR	0	-0.003	-0.007	39.290	0.004	0.004	0.000	0.000	0.000	0.000
189	A	195	VAL	0	0.005	0.006	36.610	0.006	0.006	0.000	0.000	0.000	0.000
190	A	196	ALA	0	0.014	0.015	40.051	0.006	0.006	0.000	0.000	0.000	0.000
191	A	197	ILE	0	0.047	0.024	43.141	0.004	0.004	0.000	0.000	0.000	0.000
192	A	198	LEU	0	-0.071	-0.029	40.142	0.004	0.004	0.000	0.000	0.000	0.000
193	A	199	LEU	0	0.008	-0.014	40.030	0.005	0.005	0.000	0.000	0.000	0.000
194	A	200	GLU	-1	-0.951	-0.970	43.832	-0.011	-0.011	0.000	0.000	0.000	0.000
195	A	201	MET	0	-0.042	-0.025	45.091	0.002	0.002	0.000	0.000	0.000	0.000
196	A	202	TYR	0	-0.038	-0.031	42.197	0.001	0.001	0.000	0.000	0.000	0.000
197	A	203	LEU	0	0.010	-0.005	47.120	0.003	0.003	0.000	0.000	0.000	0.000
198	A	204	LEU	0	-0.030	-0.004	50.016	0.001	0.001	0.000	0.000	0.000	0.000
199	A	205	CYS	0	-0.037	0.007	50.984	0.000	0.000	0.000	0.000	0.000	0.000
200	A	206	PRO	0	0.078	0.039	53.054	0.002	0.002	0.000	0.000	0.000	0.000
201	A	207	THR	0	-0.057	-0.009	53.896	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	208	LEU	0	0.014	-0.009	48.368	0.002	0.002	0.000	0.000	0.000	0.000
203	A	209	ARG	1	0.867	0.938	51.713	-0.008	-0.008	0.000	0.000	0.000	0.000
204	A	210	ASN	0	-0.048	-0.036	53.114	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	211	PRO	0	0.010	0.007	56.038	0.001	0.001	0.000	0.000	0.000	0.000
206	A	212	ALA	0	0.028	0.023	57.319	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:GLN)