FMO DATABASE

FMODB ID: K3753

Calculation Name: 2QOP-A-Xray319

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: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	208
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2365187.949539
FMO2-HF: Nuclear repulsion	2280911.985585
FMO2-HF: Total energy	-84275.963954
FMO2-MP2: Total energy	-84517.989839

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:6:ACE )

Summations of interaction energy for fragment #1(A:6:ACE )

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.
-0.088	1.502	-0.004	-0.631	-0.957	-0.002

Interaction energy analysis for fragmet #1(A:6:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.007 / q_NPA : -0.015

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	8	GLU	-1	-0.818	-0.907	3.809	0.021	1.505	-0.004	-0.616	-0.865	-0.002
4	A	9	ALA	0	-0.032	-0.013	4.409	0.393	0.499	0.000	-0.015	-0.092	0.000
5	A	10	GLN	0	0.038	-0.006	5.241	0.168	0.168	0.000	0.000	0.000	0.000
6	A	11	GLU	-1	-0.917	-0.938	7.644	-0.551	-0.551	0.000	0.000	0.000	0.000
7	A	12	THR	0	-0.054	-0.039	8.751	0.180	0.180	0.000	0.000	0.000	0.000
8	A	13	ARG	1	0.908	0.972	10.228	0.295	0.295	0.000	0.000	0.000	0.000
9	A	14	GLN	0	0.084	0.023	11.961	0.061	0.061	0.000	0.000	0.000	0.000
10	A	15	HIS	0	0.017	0.022	13.841	0.026	0.026	0.000	0.000	0.000	0.000
11	A	16	ILE	0	-0.032	-0.023	14.177	0.043	0.043	0.000	0.000	0.000	0.000
12	A	17	LEU	0	0.013	0.014	16.214	0.021	0.021	0.000	0.000	0.000	0.000
13	A	18	ASP	-1	-0.855	-0.920	18.299	-0.182	-0.182	0.000	0.000	0.000	0.000
14	A	19	VAL	0	-0.072	-0.041	19.467	0.019	0.019	0.000	0.000	0.000	0.000
15	A	20	ALA	0	0.004	-0.005	20.730	0.014	0.014	0.000	0.000	0.000	0.000
16	A	21	LEU	0	0.017	0.022	22.597	0.010	0.010	0.000	0.000	0.000	0.000
17	A	22	ARG	1	0.936	0.973	21.522	0.104	0.104	0.000	0.000	0.000	0.000
18	A	23	LEU	0	0.029	0.010	23.701	0.007	0.007	0.000	0.000	0.000	0.000
19	A	24	PHE	0	-0.027	-0.018	24.220	0.007	0.007	0.000	0.000	0.000	0.000
20	A	25	SER	0	-0.018	-0.012	28.516	0.003	0.003	0.000	0.000	0.000	0.000
21	A	26	GLN	0	-0.067	-0.040	29.024	0.004	0.004	0.000	0.000	0.000	0.000
22	A	27	GLN	0	-0.036	-0.014	29.761	0.002	0.002	0.000	0.000	0.000	0.000
23	A	28	GLY	0	0.036	0.041	31.951	0.003	0.003	0.000	0.000	0.000	0.000
24	A	29	VAL	0	0.020	0.000	28.142	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	30	SER	0	-0.010	0.000	30.349	0.003	0.003	0.000	0.000	0.000	0.000
26	A	31	SER	0	-0.058	-0.023	32.725	0.004	0.004	0.000	0.000	0.000	0.000
27	A	32	THR	0	0.030	0.025	26.539	0.003	0.003	0.000	0.000	0.000	0.000
28	A	33	SER	0	-0.051	-0.031	26.652	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	34	LEU	0	0.102	0.023	20.196	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	35	GLY	0	-0.064	-0.050	21.543	0.003	0.003	0.000	0.000	0.000	0.000
31	A	36	GLU	-1	-0.886	-0.949	23.310	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	37	ILE	0	0.034	0.029	19.850	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	38	ALA	0	-0.022	-0.004	18.687	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	39	LYS	1	0.920	0.951	18.963	-0.031	-0.031	0.000	0.000	0.000	0.000
35	A	40	ALA	0	0.012	0.012	20.407	0.000	0.000	0.000	0.000	0.000	0.000
36	A	41	ALA	0	0.024	0.020	16.548	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	42	GLY	0	-0.063	-0.008	16.798	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	43	VAL	0	0.009	0.008	13.061	0.018	0.018	0.000	0.000	0.000	0.000
39	A	44	THR	0	0.011	-0.001	14.943	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	45	ARG	1	1.008	0.981	16.522	-0.052	-0.052	0.000	0.000	0.000	0.000
41	A	46	GLY	0	-0.010	-0.009	17.020	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	47	ALA	0	0.031	0.020	12.128	0.017	0.017	0.000	0.000	0.000	0.000
43	A	48	ILE	0	-0.013	-0.003	13.411	-0.020	-0.020	0.000	0.000	0.000	0.000
44	A	49	TYR	0	-0.014	-0.017	15.952	-0.018	-0.018	0.000	0.000	0.000	0.000
45	A	50	TRP	0	-0.049	-0.001	9.567	0.026	0.026	0.000	0.000	0.000	0.000
46	A	51	HIS	0	-0.042	-0.016	8.818	-0.025	-0.025	0.000	0.000	0.000	0.000
47	A	52	PHE	0	0.031	0.013	13.598	-0.020	-0.020	0.000	0.000	0.000	0.000
48	A	53	LYS	1	0.937	0.968	17.376	0.027	0.027	0.000	0.000	0.000	0.000
49	A	54	ASP	-1	-0.859	-0.959	20.241	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	55	LYS	1	0.920	0.953	22.528	0.009	0.009	0.000	0.000	0.000	0.000
51	A	56	SER	0	0.044	0.024	24.968	-0.008	-0.008	0.000	0.000	0.000	0.000
52	A	57	ASP	-1	-0.851	-0.906	19.295	-0.066	-0.066	0.000	0.000	0.000	0.000
53	A	58	LEU	0	-0.026	-0.002	19.158	-0.012	-0.012	0.000	0.000	0.000	0.000
54	A	59	PHE	0	-0.002	-0.013	21.130	-0.013	-0.013	0.000	0.000	0.000	0.000
55	A	60	SER	0	-0.009	-0.034	23.343	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	61	GLU	-1	-0.903	-0.945	17.013	-0.166	-0.166	0.000	0.000	0.000	0.000
57	A	62	ILE	0	-0.038	-0.006	20.077	-0.020	-0.020	0.000	0.000	0.000	0.000
58	A	63	TRP	0	0.006	-0.016	22.225	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	64	GLU	-1	-0.947	-0.949	19.781	-0.124	-0.124	0.000	0.000	0.000	0.000
60	A	65	LEU	0	-0.054	-0.015	15.829	-0.021	-0.021	0.000	0.000	0.000	0.000
61	A	66	SER	0	-0.109	-0.065	19.841	0.003	0.003	0.000	0.000	0.000	0.000
62	A	67	GLU	-1	-0.811	-0.896	22.028	-0.094	-0.094	0.000	0.000	0.000	0.000
63	A	68	SER	0	-0.003	-0.009	24.649	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	69	ASN	0	0.042	0.022	24.682	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	70	ILE	0	-0.023	-0.038	26.531	0.002	0.002	0.000	0.000	0.000	0.000
66	A	71	GLY	0	-0.004	0.007	29.115	0.005	0.005	0.000	0.000	0.000	0.000
67	A	72	GLU	-1	-0.905	-0.954	24.035	-0.165	-0.165	0.000	0.000	0.000	0.000
68	A	73	LEU	0	-0.015	-0.011	27.846	0.004	0.004	0.000	0.000	0.000	0.000
69	A	74	GLU	-1	-0.983	-0.987	30.529	-0.076	-0.076	0.000	0.000	0.000	0.000
70	A	75	LEU	0	0.020	0.004	29.078	0.006	0.006	0.000	0.000	0.000	0.000
71	A	76	GLU	-1	-0.977	-0.965	29.536	-0.116	-0.116	0.000	0.000	0.000	0.000
72	A	77	TYR	0	-0.003	-0.034	31.610	0.007	0.007	0.000	0.000	0.000	0.000
73	A	78	GLN	0	0.014	-0.004	34.865	0.002	0.002	0.000	0.000	0.000	0.000
74	A	79	ALA	0	-0.031	0.003	33.755	0.004	0.004	0.000	0.000	0.000	0.000
75	A	80	LYS	1	0.879	0.949	34.108	0.091	0.091	0.000	0.000	0.000	0.000
76	A	81	PHE	0	-0.056	-0.021	37.477	0.005	0.005	0.000	0.000	0.000	0.000
77	A	82	PRO	0	0.023	0.019	40.103	0.000	0.000	0.000	0.000	0.000	0.000
78	A	83	GLY	0	-0.029	-0.018	41.368	0.003	0.003	0.000	0.000	0.000	0.000
79	A	84	ASP	-1	-0.841	-0.913	42.683	-0.048	-0.048	0.000	0.000	0.000	0.000
80	A	85	PRO	0	0.032	0.014	41.589	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	86	LEU	0	0.056	-0.003	42.036	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	87	SER	0	-0.059	-0.055	42.483	0.000	0.000	0.000	0.000	0.000	0.000
83	A	88	VAL	0	0.016	0.031	36.789	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	89	LEU	0	-0.004	-0.006	38.298	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	90	ARG	1	0.886	0.951	40.264	0.055	0.055	0.000	0.000	0.000	0.000
86	A	91	GLU	-1	-0.855	-0.960	37.271	-0.068	-0.068	0.000	0.000	0.000	0.000
87	A	92	ILE	0	0.012	0.023	33.909	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	93	LEU	0	-0.016	-0.017	35.677	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	94	ILE	0	-0.002	0.000	38.186	0.002	0.002	0.000	0.000	0.000	0.000
90	A	95	HIS	0	0.075	0.047	29.556	0.005	0.005	0.000	0.000	0.000	0.000
91	A	96	VAL	0	-0.005	0.010	33.466	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	97	LEU	0	-0.006	0.001	34.736	0.000	0.000	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.935	-0.966	35.576	-0.070	-0.070	0.000	0.000	0.000	0.000
94	A	99	SER	0	-0.004	-0.016	30.486	0.000	0.000	0.000	0.000	0.000	0.000
95	A	100	THR	0	-0.020	-0.031	31.614	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	101	VAL	0	-0.024	0.002	33.528	0.004	0.004	0.000	0.000	0.000	0.000
97	A	102	THR	0	-0.063	-0.061	32.042	0.002	0.002	0.000	0.000	0.000	0.000
98	A	103	GLU	-1	-0.913	-0.945	27.397	-0.126	-0.126	0.000	0.000	0.000	0.000
99	A	104	GLU	-1	-0.872	-0.957	26.062	-0.093	-0.093	0.000	0.000	0.000	0.000
100	A	105	ARG	1	0.872	0.930	18.428	0.220	0.220	0.000	0.000	0.000	0.000
101	A	106	ARG	1	0.875	0.950	25.515	0.097	0.097	0.000	0.000	0.000	0.000
102	A	107	ARG	1	0.837	0.947	28.752	0.085	0.085	0.000	0.000	0.000	0.000
103	A	108	LEU	0	-0.039	-0.033	26.318	0.006	0.006	0.000	0.000	0.000	0.000
104	A	109	LEU	0	0.037	0.028	26.617	0.007	0.007	0.000	0.000	0.000	0.000
105	A	110	MET	0	-0.007	-0.015	28.653	0.007	0.007	0.000	0.000	0.000	0.000
106	A	111	GLU	-1	-0.868	-0.934	31.843	-0.043	-0.043	0.000	0.000	0.000	0.000
107	A	112	ILE	0	-0.032	-0.016	28.485	0.006	0.006	0.000	0.000	0.000	0.000
108	A	113	ILE	0	-0.054	-0.028	30.137	0.005	0.005	0.000	0.000	0.000	0.000
109	A	114	PHE	0	-0.005	-0.013	33.699	0.004	0.004	0.000	0.000	0.000	0.000
110	A	115	HIS	0	0.013	0.027	35.788	0.005	0.005	0.000	0.000	0.000	0.000
111	A	116	LYS	1	0.823	0.936	32.742	0.045	0.045	0.000	0.000	0.000	0.000
112	A	117	CYS	0	-0.022	-0.011	32.666	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	118	GLU	-1	-0.933	-0.976	32.365	-0.018	-0.018	0.000	0.000	0.000	0.000
114	A	119	PHE	0	-0.025	-0.030	33.828	0.001	0.001	0.000	0.000	0.000	0.000
115	A	120	VAL	0	0.009	0.010	35.922	0.002	0.002	0.000	0.000	0.000	0.000
116	A	121	GLY	0	0.016	0.004	35.564	0.001	0.001	0.000	0.000	0.000	0.000
117	A	122	GLU	-1	-0.902	-0.970	30.104	-0.013	-0.013	0.000	0.000	0.000	0.000
118	A	123	MET	0	-0.047	-0.001	28.641	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	124	ALA	0	0.032	0.017	32.303	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	125	VAL	0	0.002	-0.003	30.059	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	126	VAL	0	0.058	0.021	27.606	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	127	GLN	0	0.016	0.025	30.567	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.061	-0.044	34.122	0.000	0.000	0.000	0.000	0.000	0.000
124	A	129	ALA	0	0.012	0.015	29.425	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	130	GLN	0	0.033	0.001	30.805	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	131	ARG	1	0.905	0.968	32.747	0.032	0.032	0.000	0.000	0.000	0.000
127	A	132	ASN	0	0.037	0.001	33.652	0.002	0.002	0.000	0.000	0.000	0.000
128	A	133	LEU	0	0.028	0.040	29.215	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	134	CYS	0	-0.081	-0.039	33.295	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.012	-0.035	36.599	0.001	0.001	0.000	0.000	0.000	0.000
131	A	136	GLU	-1	-0.866	-0.923	34.541	-0.050	-0.050	0.000	0.000	0.000	0.000
132	A	137	SER	0	-0.053	-0.011	35.446	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	138	TYR	0	-0.047	-0.033	36.844	0.000	0.000	0.000	0.000	0.000	0.000
134	A	139	ASP	-1	-0.836	-0.912	39.236	-0.042	-0.042	0.000	0.000	0.000	0.000
135	A	140	ARG	1	0.955	0.983	30.997	0.076	0.076	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.003	0.014	37.945	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	142	GLU	-1	-0.892	-0.969	40.456	-0.037	-0.037	0.000	0.000	0.000	0.000
138	A	143	GLN	0	0.013	-0.003	40.751	0.001	0.001	0.000	0.000	0.000	0.000
139	A	144	THR	0	0.033	0.017	39.429	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	145	LEU	0	-0.029	-0.021	41.635	0.001	0.001	0.000	0.000	0.000	0.000
141	A	146	LYS	1	0.921	0.952	45.175	0.038	0.038	0.000	0.000	0.000	0.000
142	A	147	HIS	0	0.055	0.045	41.228	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	148	CYS	0	-0.012	-0.006	44.390	0.000	0.000	0.000	0.000	0.000	0.000
144	A	149	ILE	0	-0.080	-0.030	46.982	0.002	0.002	0.000	0.000	0.000	0.000
145	A	150	GLU	-1	-0.972	-0.992	46.621	-0.041	-0.041	0.000	0.000	0.000	0.000
146	A	151	ALA	0	-0.016	0.000	47.484	0.001	0.001	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.867	0.936	49.574	0.032	0.032	0.000	0.000	0.000	0.000
148	A	153	MET	0	0.003	0.017	47.047	0.000	0.000	0.000	0.000	0.000	0.000
149	A	154	LEU	0	-0.007	-0.002	47.542	0.000	0.000	0.000	0.000	0.000	0.000
150	A	155	PRO	0	-0.036	-0.014	51.694	0.001	0.001	0.000	0.000	0.000	0.000
151	A	156	ALA	0	0.036	0.004	53.726	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	157	ASP	-1	-0.913	-0.945	54.992	-0.027	-0.027	0.000	0.000	0.000	0.000
153	A	158	LEU	0	0.012	0.018	49.880	0.001	0.001	0.000	0.000	0.000	0.000
154	A	159	MET	0	-0.034	-0.011	52.389	0.000	0.000	0.000	0.000	0.000	0.000
155	A	160	THR	0	0.025	0.009	46.947	0.000	0.000	0.000	0.000	0.000	0.000
156	A	161	ARG	1	0.994	1.009	43.721	0.035	0.035	0.000	0.000	0.000	0.000
157	A	162	ARG	1	0.893	0.926	47.535	0.027	0.027	0.000	0.000	0.000	0.000
158	A	163	ALA	0	0.045	0.027	47.640	0.000	0.000	0.000	0.000	0.000	0.000
159	A	164	ALA	0	0.030	0.020	43.216	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	165	ILE	0	-0.055	-0.032	43.556	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.009	0.002	45.328	0.000	0.000	0.000	0.000	0.000	0.000
162	A	167	MET	0	0.015	0.023	39.860	0.000	0.000	0.000	0.000	0.000	0.000
163	A	168	ARG	1	0.966	0.975	34.800	0.056	0.056	0.000	0.000	0.000	0.000
164	A	169	GLY	0	0.005	-0.002	41.255	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	170	TYR	0	-0.047	-0.045	43.929	0.001	0.001	0.000	0.000	0.000	0.000
166	A	171	ILE	0	-0.002	0.005	38.380	0.000	0.000	0.000	0.000	0.000	0.000
167	A	172	SER	0	-0.005	-0.026	38.302	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	173	GLY	0	0.018	0.028	39.643	0.001	0.001	0.000	0.000	0.000	0.000
169	A	174	LEU	0	0.024	0.009	42.371	0.001	0.001	0.000	0.000	0.000	0.000
170	A	175	MET	0	-0.044	-0.017	34.474	0.000	0.000	0.000	0.000	0.000	0.000
171	A	176	GLU	-1	-0.929	-0.965	38.757	-0.038	-0.038	0.000	0.000	0.000	0.000
172	A	177	ASN	0	-0.032	-0.028	39.894	0.003	0.003	0.000	0.000	0.000	0.000
173	A	178	TRP	0	-0.022	0.000	35.988	0.000	0.000	0.000	0.000	0.000	0.000
174	A	179	LEU	0	-0.057	-0.034	34.693	0.000	0.000	0.000	0.000	0.000	0.000
175	A	180	PHE	0	-0.041	0.017	38.514	0.002	0.002	0.000	0.000	0.000	0.000
176	A	181	ALA	0	-0.034	-0.027	41.434	0.002	0.002	0.000	0.000	0.000	0.000
177	A	182	PRO	0	0.056	0.051	39.633	0.000	0.000	0.000	0.000	0.000	0.000
178	A	183	GLN	0	-0.032	-0.035	41.761	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	184	SER	0	-0.104	-0.044	44.986	0.001	0.001	0.000	0.000	0.000	0.000
180	A	185	PHE	0	0.015	-0.001	43.445	0.001	0.001	0.000	0.000	0.000	0.000
181	A	186	ASP	-1	-0.863	-0.941	42.315	-0.051	-0.051	0.000	0.000	0.000	0.000
182	A	187	LEU	0	0.030	0.010	38.502	0.000	0.000	0.000	0.000	0.000	0.000
183	A	188	LYS	1	0.953	0.977	36.554	0.059	0.059	0.000	0.000	0.000	0.000
184	A	189	LYS	1	0.864	0.920	40.031	0.044	0.044	0.000	0.000	0.000	0.000
185	A	190	GLU	-1	-0.872	-0.916	43.236	-0.040	-0.040	0.000	0.000	0.000	0.000
186	A	191	ALA	0	0.004	0.018	40.276	0.001	0.001	0.000	0.000	0.000	0.000
187	A	192	ARG	1	0.898	0.929	40.590	0.059	0.059	0.000	0.000	0.000	0.000
188	A	193	ASP	-1	-0.859	-0.914	43.801	-0.041	-0.041	0.000	0.000	0.000	0.000
189	A	194	TYR	0	-0.023	-0.017	43.482	0.002	0.002	0.000	0.000	0.000	0.000
190	A	195	VAL	0	-0.012	0.000	41.246	0.001	0.001	0.000	0.000	0.000	0.000
191	A	196	ALA	0	0.016	0.012	44.588	0.000	0.000	0.000	0.000	0.000	0.000
192	A	197	ILE	0	0.056	0.034	47.803	0.001	0.001	0.000	0.000	0.000	0.000
193	A	198	LEU	0	-0.075	-0.029	44.130	0.001	0.001	0.000	0.000	0.000	0.000
194	A	199	LEU	0	-0.004	-0.023	44.273	0.001	0.001	0.000	0.000	0.000	0.000
195	A	200	GLU	-1	-0.935	-0.968	48.223	-0.035	-0.035	0.000	0.000	0.000	0.000
196	A	201	MET	0	-0.049	-0.018	48.711	0.003	0.003	0.000	0.000	0.000	0.000
197	A	202	TYR	0	-0.012	-0.015	46.256	0.001	0.001	0.000	0.000	0.000	0.000
198	A	203	LEU	0	0.036	0.005	51.161	0.001	0.001	0.000	0.000	0.000	0.000
199	A	204	LEU	0	-0.052	-0.020	54.275	0.001	0.001	0.000	0.000	0.000	0.000
200	A	205	CYS	0	-0.046	-0.002	55.149	0.002	0.002	0.000	0.000	0.000	0.000
201	A	206	PRO	0	0.096	0.050	56.974	0.000	0.000	0.000	0.000	0.000	0.000
202	A	207	THR	0	-0.084	-0.027	57.693	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	208	LEU	0	-0.008	-0.030	51.847	0.000	0.000	0.000	0.000	0.000	0.000
204	A	209	ARG	1	0.895	0.968	55.378	0.028	0.028	0.000	0.000	0.000	0.000
205	A	210	ASN	0	-0.020	-0.020	56.888	0.000	0.000	0.000	0.000	0.000	0.000
206	A	211	PRO	0	0.008	0.002	59.622	0.000	0.000	0.000	0.000	0.000	0.000
207	A	212	ALA	0	0.012	0.000	60.797	0.000	0.000	0.000	0.000	0.000	0.000
208	A	213	NME	0	-0.012	0.014	61.127	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:ACE )