FMO DATABASE

FMODB ID: 983Q2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2370652.481566
FMO2-HF: Nuclear repulsion	2286545.586339
FMO2-HF: Total energy	-84106.895227
FMO2-MP2: Total energy	-84348.567437

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.
0.742	4.657	1.165	-2.079	-3.002	-0.004

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 : -0.049 / q_NPA : -0.044

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	-0.006	0.014	3.443	0.322	2.375	0.009	-0.941	-1.121	0.003
4	A	10	GLN	0	0.041	0.001	2.767	-0.530	0.969	1.157	-1.055	-1.602	-0.007
5	A	11	GLU	-1	-0.920	-0.945	4.408	-2.573	-2.210	-0.001	-0.083	-0.279	0.000
6	A	12	THR	0	-0.057	-0.066	6.249	1.140	1.140	0.000	0.000	0.000	0.000
7	A	13	ARG	1	0.716	0.837	7.883	0.370	0.370	0.000	0.000	0.000	0.000
8	A	14	GLN	0	0.065	0.028	9.151	0.335	0.335	0.000	0.000	0.000	0.000
9	A	15	HIS	0	-0.030	-0.023	10.818	0.152	0.152	0.000	0.000	0.000	0.000
10	A	16	ILE	0	-0.026	-0.020	12.230	0.118	0.118	0.000	0.000	0.000	0.000
11	A	17	LEU	0	0.025	0.027	13.815	0.077	0.077	0.000	0.000	0.000	0.000
12	A	18	ASP	-1	-0.791	-0.870	14.770	-0.544	-0.544	0.000	0.000	0.000	0.000
13	A	19	VAL	0	-0.080	-0.027	17.016	0.029	0.029	0.000	0.000	0.000	0.000
14	A	20	ALA	0	0.011	-0.008	18.466	0.045	0.045	0.000	0.000	0.000	0.000
15	A	21	LEU	0	0.015	0.012	20.009	0.031	0.031	0.000	0.000	0.000	0.000
16	A	22	ARG	1	0.876	0.941	17.536	0.585	0.585	0.000	0.000	0.000	0.000
17	A	23	LEU	0	0.057	0.024	22.558	0.028	0.028	0.000	0.000	0.000	0.000
18	A	24	PHE	0	-0.002	-0.010	22.559	0.023	0.023	0.000	0.000	0.000	0.000
19	A	25	SER	0	0.019	0.001	26.266	0.023	0.023	0.000	0.000	0.000	0.000
20	A	26	GLN	0	-0.055	-0.024	26.167	-0.011	-0.011	0.000	0.000	0.000	0.000
21	A	27	GLN	0	-0.045	-0.036	28.315	0.004	0.004	0.000	0.000	0.000	0.000
22	A	28	GLY	0	0.056	0.057	29.833	0.012	0.012	0.000	0.000	0.000	0.000
23	A	29	VAL	0	-0.002	-0.003	26.512	-0.015	-0.015	0.000	0.000	0.000	0.000
24	A	30	SER	0	-0.011	-0.014	28.533	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	31	SER	0	-0.080	-0.044	30.771	0.011	0.011	0.000	0.000	0.000	0.000
26	A	32	THR	0	0.003	0.017	24.782	-0.020	-0.020	0.000	0.000	0.000	0.000
27	A	33	SER	0	-0.084	-0.068	25.787	0.007	0.007	0.000	0.000	0.000	0.000
28	A	34	LEU	0	0.081	0.015	19.422	-0.030	-0.030	0.000	0.000	0.000	0.000
29	A	35	GLY	0	-0.045	-0.037	20.901	-0.046	-0.046	0.000	0.000	0.000	0.000
30	A	36	GLU	-1	-0.807	-0.865	22.596	-0.299	-0.299	0.000	0.000	0.000	0.000
31	A	37	ILE	0	0.048	0.032	18.177	-0.036	-0.036	0.000	0.000	0.000	0.000
32	A	38	ALA	0	-0.005	0.007	17.780	-0.071	-0.071	0.000	0.000	0.000	0.000
33	A	39	LYS	1	0.888	0.933	18.206	0.353	0.353	0.000	0.000	0.000	0.000
34	A	40	ALA	0	0.022	0.025	20.132	0.019	0.019	0.000	0.000	0.000	0.000
35	A	41	ALA	0	-0.002	0.013	15.092	-0.027	-0.027	0.000	0.000	0.000	0.000
36	A	42	GLY	0	-0.017	0.012	15.526	-0.130	-0.130	0.000	0.000	0.000	0.000
37	A	43	VAL	0	-0.002	0.003	12.782	-0.150	-0.150	0.000	0.000	0.000	0.000
38	A	44	THR	0	0.016	0.000	15.042	0.140	0.140	0.000	0.000	0.000	0.000
39	A	45	ARG	1	0.998	0.980	16.670	0.293	0.293	0.000	0.000	0.000	0.000
40	A	46	GLY	0	0.005	0.002	17.783	0.046	0.046	0.000	0.000	0.000	0.000
41	A	47	ALA	0	0.031	0.009	12.332	0.065	0.065	0.000	0.000	0.000	0.000
42	A	48	ILE	0	-0.009	0.004	13.644	0.030	0.030	0.000	0.000	0.000	0.000
43	A	49	TYR	0	-0.024	-0.017	15.718	0.034	0.034	0.000	0.000	0.000	0.000
44	A	50	TRP	0	-0.060	-0.012	10.583	-0.016	-0.016	0.000	0.000	0.000	0.000
45	A	51	HIS	0	-0.029	0.006	8.002	0.300	0.300	0.000	0.000	0.000	0.000
46	A	52	PHE	0	0.035	0.008	13.199	0.064	0.064	0.000	0.000	0.000	0.000
47	A	53	LYS	1	0.798	0.881	16.640	-0.063	-0.063	0.000	0.000	0.000	0.000
48	A	54	ASP	-1	-0.793	-0.911	19.918	-0.041	-0.041	0.000	0.000	0.000	0.000
49	A	55	LYS	1	0.848	0.910	21.680	0.133	0.133	0.000	0.000	0.000	0.000
50	A	56	SER	0	0.012	-0.008	23.681	-0.016	-0.016	0.000	0.000	0.000	0.000
51	A	57	ASP	-1	-0.873	-0.906	18.365	0.029	0.029	0.000	0.000	0.000	0.000
52	A	58	LEU	0	-0.003	-0.006	17.277	0.002	0.002	0.000	0.000	0.000	0.000
53	A	59	PHE	0	0.006	-0.007	19.058	-0.019	-0.019	0.000	0.000	0.000	0.000
54	A	60	SER	0	-0.016	-0.024	20.742	0.009	0.009	0.000	0.000	0.000	0.000
55	A	61	GLU	-1	-0.772	-0.857	13.041	0.005	0.005	0.000	0.000	0.000	0.000
56	A	62	ILE	0	-0.010	0.010	17.130	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	63	TRP	0	0.001	-0.011	19.047	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	64	GLU	-1	-0.941	-0.946	16.618	0.146	0.146	0.000	0.000	0.000	0.000
59	A	65	LEU	0	-0.048	-0.018	11.439	0.027	0.027	0.000	0.000	0.000	0.000
60	A	66	SER	0	-0.084	-0.057	15.700	-0.044	-0.044	0.000	0.000	0.000	0.000
61	A	67	GLU	-1	-0.737	-0.832	17.939	-0.091	-0.091	0.000	0.000	0.000	0.000
62	A	68	SER	0	-0.040	-0.046	20.839	0.022	0.022	0.000	0.000	0.000	0.000
63	A	69	ASN	0	0.038	0.032	20.772	0.015	0.015	0.000	0.000	0.000	0.000
64	A	70	ILE	0	-0.018	-0.033	22.402	0.014	0.014	0.000	0.000	0.000	0.000
65	A	71	GLY	0	0.016	0.017	24.983	0.002	0.002	0.000	0.000	0.000	0.000
66	A	72	GLU	-1	-0.894	-0.944	20.137	0.233	0.233	0.000	0.000	0.000	0.000
67	A	73	LEU	0	-0.003	0.002	23.382	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	74	GLU	-1	-0.923	-0.969	25.659	0.091	0.091	0.000	0.000	0.000	0.000
69	A	75	LEU	0	0.005	0.008	25.027	0.000	0.000	0.000	0.000	0.000	0.000
70	A	76	GLU	-1	-0.898	-0.936	24.791	0.040	0.040	0.000	0.000	0.000	0.000
71	A	77	TYR	0	0.008	-0.030	26.653	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	78	GLN	0	-0.034	-0.029	30.174	0.005	0.005	0.000	0.000	0.000	0.000
73	A	79	ALA	0	-0.037	-0.007	28.808	0.001	0.001	0.000	0.000	0.000	0.000
74	A	80	LYS	1	0.791	0.900	28.480	-0.039	-0.039	0.000	0.000	0.000	0.000
75	A	81	PHE	0	-0.042	-0.013	32.214	-0.010	-0.010	0.000	0.000	0.000	0.000
76	A	82	PRO	0	0.021	0.006	34.529	0.002	0.002	0.000	0.000	0.000	0.000
77	A	83	GLY	0	-0.016	-0.002	36.443	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	84	ASP	-1	-0.840	-0.887	38.009	0.040	0.040	0.000	0.000	0.000	0.000
79	A	85	PRO	0	0.044	0.011	36.887	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	86	LEU	0	0.029	0.007	37.463	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	87	SER	0	-0.038	-0.054	36.812	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	88	VAL	0	-0.014	0.014	31.953	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	89	LEU	0	-0.004	-0.006	33.545	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	90	ARG	1	0.815	0.891	35.186	-0.024	-0.024	0.000	0.000	0.000	0.000
85	A	91	GLU	-1	-0.722	-0.836	32.322	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	92	ILE	0	-0.017	0.004	29.084	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	93	LEU	0	-0.020	-0.012	30.866	-0.010	-0.010	0.000	0.000	0.000	0.000
88	A	94	ILE	0	-0.006	0.003	32.872	-0.009	-0.009	0.000	0.000	0.000	0.000
89	A	95	HIS	0	-0.002	0.006	24.960	0.003	0.003	0.000	0.000	0.000	0.000
90	A	96	VAL	0	0.000	0.023	28.758	-0.016	-0.016	0.000	0.000	0.000	0.000
91	A	97	LEU	0	-0.002	0.010	29.936	-0.013	-0.013	0.000	0.000	0.000	0.000
92	A	98	GLU	-1	-0.903	-0.969	30.488	-0.061	-0.061	0.000	0.000	0.000	0.000
93	A	99	SER	0	-0.018	-0.025	25.663	-0.017	-0.017	0.000	0.000	0.000	0.000
94	A	100	THR	0	0.003	-0.017	27.091	-0.019	-0.019	0.000	0.000	0.000	0.000
95	A	101	VAL	0	-0.030	-0.007	29.220	-0.012	-0.012	0.000	0.000	0.000	0.000
96	A	102	THR	0	-0.059	-0.044	26.671	-0.016	-0.016	0.000	0.000	0.000	0.000
97	A	103	GLU	-1	-0.832	-0.907	22.856	-0.127	-0.127	0.000	0.000	0.000	0.000
98	A	104	GLU	-1	-0.838	-0.899	21.179	-0.255	-0.255	0.000	0.000	0.000	0.000
99	A	105	ARG	1	0.854	0.895	13.889	0.444	0.444	0.000	0.000	0.000	0.000
100	A	106	ARG	1	0.799	0.866	21.512	0.099	0.099	0.000	0.000	0.000	0.000
101	A	107	ARG	1	0.765	0.867	24.490	0.219	0.219	0.000	0.000	0.000	0.000
102	A	108	LEU	0	-0.037	-0.029	22.501	0.007	0.007	0.000	0.000	0.000	0.000
103	A	109	LEU	0	0.004	0.011	23.417	0.006	0.006	0.000	0.000	0.000	0.000
104	A	110	MET	0	-0.012	-0.008	25.267	0.014	0.014	0.000	0.000	0.000	0.000
105	A	111	GLU	-1	-0.804	-0.888	28.519	-0.141	-0.141	0.000	0.000	0.000	0.000
106	A	112	ILE	0	-0.055	-0.029	25.549	0.004	0.004	0.000	0.000	0.000	0.000
107	A	113	ILE	0	-0.064	-0.034	26.912	0.011	0.011	0.000	0.000	0.000	0.000
108	A	114	PHE	0	-0.024	-0.018	30.511	0.011	0.011	0.000	0.000	0.000	0.000
109	A	115	HIS	0	-0.007	0.010	32.694	0.005	0.005	0.000	0.000	0.000	0.000
110	A	116	LYS	1	0.789	0.883	30.109	0.157	0.157	0.000	0.000	0.000	0.000
111	A	117	CYS	0	-0.024	0.002	30.369	-0.010	-0.010	0.000	0.000	0.000	0.000
112	A	118	GLU	-1	-0.836	-0.925	30.125	-0.108	-0.108	0.000	0.000	0.000	0.000
113	A	119	PHE	0	-0.016	-0.043	30.672	0.007	0.007	0.000	0.000	0.000	0.000
114	A	120	VAL	0	0.002	0.014	33.887	0.008	0.008	0.000	0.000	0.000	0.000
115	A	121	GLY	0	0.025	0.022	33.739	0.005	0.005	0.000	0.000	0.000	0.000
116	A	122	GLU	-1	-0.864	-0.927	28.069	-0.029	-0.029	0.000	0.000	0.000	0.000
117	A	123	MET	0	-0.023	0.012	26.539	0.009	0.009	0.000	0.000	0.000	0.000
118	A	124	ALA	0	0.018	0.009	30.253	0.004	0.004	0.000	0.000	0.000	0.000
119	A	125	VAL	0	-0.012	-0.007	28.135	0.011	0.011	0.000	0.000	0.000	0.000
120	A	126	VAL	0	0.037	0.017	25.265	0.012	0.012	0.000	0.000	0.000	0.000
121	A	127	GLN	0	0.036	0.044	28.064	0.014	0.014	0.000	0.000	0.000	0.000
122	A	128	GLN	0	0.017	0.009	31.382	0.002	0.002	0.000	0.000	0.000	0.000
123	A	129	ALA	0	0.017	0.017	27.006	0.009	0.009	0.000	0.000	0.000	0.000
124	A	130	GLN	0	0.039	0.004	27.922	0.003	0.003	0.000	0.000	0.000	0.000
125	A	131	ARG	1	0.821	0.908	29.793	0.003	0.003	0.000	0.000	0.000	0.000
126	A	132	ASN	0	0.024	0.003	30.956	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	133	LEU	0	0.015	0.025	26.017	0.006	0.006	0.000	0.000	0.000	0.000
128	A	134	CYS	0	-0.050	-0.036	30.165	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	135	LEU	0	-0.034	-0.022	33.309	0.000	0.000	0.000	0.000	0.000	0.000
130	A	136	GLU	-1	-0.836	-0.906	30.866	0.094	0.094	0.000	0.000	0.000	0.000
131	A	137	SER	0	-0.058	-0.014	31.991	0.001	0.001	0.000	0.000	0.000	0.000
132	A	138	TYR	0	-0.030	-0.011	33.317	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	139	ASP	-1	-0.766	-0.861	36.368	0.056	0.056	0.000	0.000	0.000	0.000
134	A	140	ARG	1	0.931	0.954	27.613	-0.089	-0.089	0.000	0.000	0.000	0.000
135	A	141	ILE	0	0.039	0.034	34.133	0.002	0.002	0.000	0.000	0.000	0.000
136	A	142	GLU	-1	-0.804	-0.870	36.782	0.044	0.044	0.000	0.000	0.000	0.000
137	A	143	GLN	0	-0.008	-0.003	36.743	0.001	0.001	0.000	0.000	0.000	0.000
138	A	144	THR	0	0.022	0.011	35.318	0.002	0.002	0.000	0.000	0.000	0.000
139	A	145	LEU	0	-0.001	-0.011	37.572	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	146	LYS	1	0.880	0.934	41.115	-0.052	-0.052	0.000	0.000	0.000	0.000
141	A	147	HIS	0	0.029	0.013	37.935	0.001	0.001	0.000	0.000	0.000	0.000
142	A	148	CYS	0	-0.008	-0.005	40.254	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	149	ILE	0	-0.066	-0.024	42.864	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	150	GLU	-1	-0.914	-0.954	42.227	0.077	0.077	0.000	0.000	0.000	0.000
145	A	151	ALA	0	-0.013	-0.008	42.851	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	152	LYS	1	0.830	0.913	45.009	-0.052	-0.052	0.000	0.000	0.000	0.000
147	A	153	MET	0	0.009	0.019	42.399	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	154	LEU	0	0.008	0.010	43.333	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	155	PRO	0	-0.028	-0.006	47.271	0.003	0.003	0.000	0.000	0.000	0.000
150	A	156	ALA	0	0.018	-0.003	49.758	0.001	0.001	0.000	0.000	0.000	0.000
151	A	157	ASP	-1	-0.854	-0.903	51.091	0.028	0.028	0.000	0.000	0.000	0.000
152	A	158	LEU	0	0.005	0.015	45.678	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	159	MET	0	0.021	0.019	48.407	0.002	0.002	0.000	0.000	0.000	0.000
154	A	160	THR	0	-0.014	-0.032	43.204	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	161	ARG	1	0.777	0.860	39.801	-0.046	-0.046	0.000	0.000	0.000	0.000
156	A	162	ARG	1	0.841	0.887	43.567	-0.017	-0.017	0.000	0.000	0.000	0.000
157	A	163	ALA	0	0.045	0.026	43.710	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	164	ALA	0	0.051	0.031	39.330	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	165	ILE	0	-0.048	-0.025	39.655	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	166	ILE	0	-0.019	-0.009	41.279	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	167	MET	0	0.009	0.022	35.109	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	168	ARG	1	0.960	0.963	31.222	-0.008	-0.008	0.000	0.000	0.000	0.000
163	A	169	GLY	0	0.014	0.016	37.446	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	170	TYR	0	-0.046	-0.043	39.973	-0.007	-0.007	0.000	0.000	0.000	0.000
165	A	171	ILE	0	0.013	0.014	34.486	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	172	SER	0	-0.018	-0.035	35.101	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	173	GLY	0	0.015	0.019	36.102	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	174	LEU	0	0.012	0.008	37.960	-0.007	-0.007	0.000	0.000	0.000	0.000
169	A	175	MET	0	-0.030	-0.014	30.821	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	176	GLU	-1	-0.909	-0.950	34.926	-0.072	-0.072	0.000	0.000	0.000	0.000
171	A	177	ASN	0	-0.009	-0.026	36.151	-0.008	-0.008	0.000	0.000	0.000	0.000
172	A	178	TRP	0	-0.030	-0.004	31.625	-0.008	-0.008	0.000	0.000	0.000	0.000
173	A	179	LEU	0	-0.039	-0.033	30.835	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	180	PHE	0	-0.037	0.002	34.786	-0.007	-0.007	0.000	0.000	0.000	0.000
175	A	181	ALA	0	-0.017	-0.009	37.978	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	182	PRO	0	0.042	0.044	35.138	0.005	0.005	0.000	0.000	0.000	0.000
177	A	183	GLN	0	-0.037	-0.032	37.312	0.004	0.004	0.000	0.000	0.000	0.000
178	A	184	SER	0	-0.086	-0.045	40.303	0.007	0.007	0.000	0.000	0.000	0.000
179	A	185	PHE	0	0.033	0.008	38.892	0.006	0.006	0.000	0.000	0.000	0.000
180	A	186	ASP	-1	-0.775	-0.860	36.450	-0.098	-0.098	0.000	0.000	0.000	0.000
181	A	187	LEU	0	0.026	0.010	33.880	0.006	0.006	0.000	0.000	0.000	0.000
182	A	188	LYS	1	0.882	0.931	32.087	0.105	0.105	0.000	0.000	0.000	0.000
183	A	189	LYS	1	0.798	0.884	34.896	0.087	0.087	0.000	0.000	0.000	0.000
184	A	190	GLU	-1	-0.885	-0.938	38.021	-0.044	-0.044	0.000	0.000	0.000	0.000
185	A	191	ALA	0	-0.004	0.016	35.205	0.006	0.006	0.000	0.000	0.000	0.000
186	A	192	ARG	1	0.865	0.889	34.389	0.020	0.020	0.000	0.000	0.000	0.000
187	A	193	ASP	-1	-0.877	-0.928	38.559	-0.020	-0.020	0.000	0.000	0.000	0.000
188	A	194	TYR	0	-0.005	-0.012	39.012	0.003	0.003	0.000	0.000	0.000	0.000
189	A	195	VAL	0	0.003	0.008	36.297	0.004	0.004	0.000	0.000	0.000	0.000
190	A	196	ALA	0	-0.006	0.007	39.760	0.006	0.006	0.000	0.000	0.000	0.000
191	A	197	ILE	0	0.066	0.028	42.691	0.004	0.004	0.000	0.000	0.000	0.000
192	A	198	LEU	0	-0.074	-0.029	39.811	0.003	0.003	0.000	0.000	0.000	0.000
193	A	199	LEU	0	0.008	-0.006	39.528	0.004	0.004	0.000	0.000	0.000	0.000
194	A	200	GLU	-1	-0.932	-0.969	43.484	0.002	0.002	0.000	0.000	0.000	0.000
195	A	201	MET	0	-0.029	-0.028	44.955	0.001	0.001	0.000	0.000	0.000	0.000
196	A	202	TYR	0	-0.029	-0.031	41.522	0.001	0.001	0.000	0.000	0.000	0.000
197	A	203	LEU	0	0.030	0.008	46.633	0.003	0.003	0.000	0.000	0.000	0.000
198	A	204	LEU	0	-0.012	0.005	49.524	0.001	0.001	0.000	0.000	0.000	0.000
199	A	205	CYS	0	-0.034	0.009	50.583	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	206	PRO	0	0.053	0.021	52.816	0.002	0.002	0.000	0.000	0.000	0.000
201	A	207	THR	0	-0.056	-0.022	53.832	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	208	LEU	0	0.024	0.018	47.971	0.001	0.001	0.000	0.000	0.000	0.000
203	A	209	ARG	1	0.827	0.905	50.941	-0.018	-0.018	0.000	0.000	0.000	0.000
204	A	210	ASN	0	-0.063	-0.044	52.433	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	211	PRO	0	0.009	0.008	55.286	0.001	0.001	0.000	0.000	0.000	0.000
206	A	212	ALA	0	0.024	0.019	56.961	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)