FMO DATABASE

FMODB ID: Q83LY

Calculation Name: 1IXK-A-Xray309

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1IXK

Chain ID: A

ChEMBL ID:

UniProt ID: O50082

Base Structure: X-ray

Registration Date: 2021-09-06

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	306
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4656589.271839
FMO2-HF: Nuclear repulsion	4535015.658519
FMO2-HF: Total energy	-121573.61332
FMO2-MP2: Total energy	-121928.400191

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:2:ACE )

Summations of interaction energy for fragment #1(A:2: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.
0.678	0.642	0.989	-0.049	-0.903	-0.006

Interaction energy analysis for fragmet #1(A:2:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.008 / q_NPA : -0.014

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	4	SER	0	-0.033	0.000	3.880	1.101	1.591	-0.003	-0.196	-0.290	0.000
4	A	5	PRO	0	0.097	0.017	6.622	-0.135	-0.135	0.000	0.000	0.000	0.000
5	A	6	SER	0	0.003	0.014	9.465	0.034	0.034	0.000	0.000	0.000	0.000
6	A	7	MET	0	-0.017	0.005	8.327	-0.011	-0.011	0.000	0.000	0.000	0.000
7	A	8	LEU	0	0.036	0.025	8.245	0.038	0.038	0.000	0.000	0.000	0.000
8	A	9	ASP	-1	-0.864	-0.942	9.993	-0.294	-0.294	0.000	0.000	0.000	0.000
9	A	10	LYS	1	0.881	0.929	13.211	0.369	0.369	0.000	0.000	0.000	0.000
10	A	11	LEU	0	0.034	0.024	10.016	0.052	0.052	0.000	0.000	0.000	0.000
11	A	12	LEU	0	-0.022	-0.019	12.336	0.049	0.049	0.000	0.000	0.000	0.000
12	A	13	ARG	1	0.872	0.938	15.455	0.297	0.297	0.000	0.000	0.000	0.000
13	A	14	LEU	0	-0.044	-0.011	16.569	0.028	0.028	0.000	0.000	0.000	0.000
14	A	15	GLY	0	0.029	0.030	18.461	0.024	0.024	0.000	0.000	0.000	0.000
15	A	16	TYR	0	-0.045	-0.008	14.793	0.002	0.002	0.000	0.000	0.000	0.000
16	A	17	SER	0	0.054	0.020	15.873	-0.026	-0.026	0.000	0.000	0.000	0.000
17	A	18	LYS	1	0.999	0.975	9.009	0.597	0.597	0.000	0.000	0.000	0.000
18	A	19	LEU	0	0.017	0.024	10.801	-0.129	-0.129	0.000	0.000	0.000	0.000
19	A	20	PHE	0	0.027	-0.002	11.421	-0.062	-0.062	0.000	0.000	0.000	0.000
20	A	21	ALA	0	0.004	0.018	10.196	-0.032	-0.032	0.000	0.000	0.000	0.000
21	A	22	ASP	-1	-0.889	-0.959	7.038	-1.752	-1.752	0.000	0.000	0.000	0.000
22	A	23	ARG	1	0.759	0.848	7.377	0.220	0.220	0.000	0.000	0.000	0.000
23	A	24	TYR	0	-0.025	-0.053	9.819	0.030	0.030	0.000	0.000	0.000	0.000
24	A	25	PHE	0	-0.012	-0.008	2.709	-0.169	-0.695	0.992	0.147	-0.613	-0.006
25	A	26	GLN	0	-0.035	-0.019	5.624	0.240	0.240	0.000	0.000	0.000	0.000
26	A	27	LEU	0	-0.051	0.004	7.046	0.239	0.239	0.000	0.000	0.000	0.000
27	A	28	TRP	0	-0.031	-0.035	10.044	0.094	0.094	0.000	0.000	0.000	0.000
28	A	29	GLY	0	0.060	0.039	6.748	0.110	0.110	0.000	0.000	0.000	0.000
29	A	30	GLU	-1	-0.897	-0.980	7.778	-0.352	-0.352	0.000	0.000	0.000	0.000
30	A	31	ARG	1	0.674	0.799	9.111	0.219	0.219	0.000	0.000	0.000	0.000
31	A	32	ALA	0	0.013	0.013	9.933	0.048	0.048	0.000	0.000	0.000	0.000
32	A	33	ILE	0	-0.031	-0.012	11.486	0.047	0.047	0.000	0.000	0.000	0.000
33	A	34	ARG	1	0.973	0.977	12.913	0.282	0.282	0.000	0.000	0.000	0.000
34	A	35	ILE	0	-0.009	0.006	14.635	0.040	0.040	0.000	0.000	0.000	0.000
35	A	36	ALA	0	0.007	0.003	15.371	0.029	0.029	0.000	0.000	0.000	0.000
36	A	37	GLU	-1	-0.905	-0.969	16.826	-0.234	-0.234	0.000	0.000	0.000	0.000
37	A	38	ALA	0	-0.109	-0.042	19.175	0.030	0.030	0.000	0.000	0.000	0.000
38	A	39	MET	0	-0.028	-0.005	18.651	0.024	0.024	0.000	0.000	0.000	0.000
39	A	40	GLU	-1	-0.846	-0.912	21.041	-0.209	-0.209	0.000	0.000	0.000	0.000
40	A	41	LYS	1	0.830	0.926	22.555	0.178	0.178	0.000	0.000	0.000	0.000
41	A	42	PRO	0	0.004	0.000	26.448	0.001	0.001	0.000	0.000	0.000	0.000
42	A	43	LEU	0	0.010	0.022	27.469	0.002	0.002	0.000	0.000	0.000	0.000
43	A	44	PRO	0	-0.003	-0.003	30.629	0.006	0.006	0.000	0.000	0.000	0.000
44	A	45	ARG	1	0.941	0.989	33.860	0.061	0.061	0.000	0.000	0.000	0.000
45	A	81	CYS	0	-0.027	-0.013	35.116	0.000	0.000	0.000	0.000	0.000	0.000
46	A	47	PHE	0	-0.004	-0.014	37.881	0.000	0.000	0.000	0.000	0.000	0.000
47	A	48	ARG	1	0.858	0.918	40.852	0.044	0.044	0.000	0.000	0.000	0.000
48	A	49	VAL	0	-0.022	-0.022	42.416	0.001	0.001	0.000	0.000	0.000	0.000
49	A	50	ASN	0	0.020	-0.001	45.967	0.000	0.000	0.000	0.000	0.000	0.000
50	A	51	THR	0	-0.026	-0.035	47.396	0.001	0.001	0.000	0.000	0.000	0.000
51	A	52	LEU	0	-0.015	0.018	49.835	0.001	0.001	0.000	0.000	0.000	0.000
52	A	53	LYS	1	0.840	0.929	51.877	0.030	0.030	0.000	0.000	0.000	0.000
53	A	54	ILE	0	-0.039	-0.012	50.940	0.001	0.001	0.000	0.000	0.000	0.000
54	A	55	SER	0	0.012	0.018	51.083	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	56	VAL	0	0.073	0.017	45.463	0.000	0.000	0.000	0.000	0.000	0.000
56	A	57	GLN	0	0.002	-0.010	48.564	0.000	0.000	0.000	0.000	0.000	0.000
57	A	58	ASP	-1	-0.826	-0.914	50.573	-0.023	-0.023	0.000	0.000	0.000	0.000
58	A	59	LEU	0	-0.024	-0.004	47.028	0.000	0.000	0.000	0.000	0.000	0.000
59	A	60	VAL	0	0.019	0.004	45.955	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	61	LYS	1	0.936	0.973	48.600	0.022	0.022	0.000	0.000	0.000	0.000
61	A	62	ARG	1	0.855	0.923	51.793	0.027	0.027	0.000	0.000	0.000	0.000
62	A	63	LEU	0	0.010	0.006	46.254	0.000	0.000	0.000	0.000	0.000	0.000
63	A	64	ASN	0	0.059	0.026	46.949	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	65	LYS	1	0.912	0.971	49.346	0.026	0.026	0.000	0.000	0.000	0.000
65	A	66	LYS	1	0.764	0.877	50.888	0.031	0.031	0.000	0.000	0.000	0.000
66	A	67	GLY	0	0.035	0.028	49.339	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	68	PHE	0	-0.023	-0.012	44.703	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	69	GLN	0	0.008	0.008	42.755	0.000	0.000	0.000	0.000	0.000	0.000
69	A	70	PHE	0	0.040	0.010	40.082	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	71	LYS	1	0.965	0.994	32.965	0.063	0.063	0.000	0.000	0.000	0.000
71	A	72	ARG	1	0.855	0.933	38.020	0.038	0.038	0.000	0.000	0.000	0.000
72	A	73	VAL	0	0.005	0.041	34.972	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	74	PRO	0	0.005	-0.020	31.975	0.004	0.004	0.000	0.000	0.000	0.000
74	A	75	TRP	0	-0.015	-0.018	29.656	0.005	0.005	0.000	0.000	0.000	0.000
75	A	76	ALA	0	0.061	0.032	35.085	0.001	0.001	0.000	0.000	0.000	0.000
76	A	77	LYS	1	0.903	0.965	38.325	0.031	0.031	0.000	0.000	0.000	0.000
77	A	78	GLU	-1	-0.848	-0.920	41.544	-0.034	-0.034	0.000	0.000	0.000	0.000
78	A	79	GLY	0	0.034	0.017	39.072	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	80	PHE	0	-0.019	-0.020	38.954	0.002	0.002	0.000	0.000	0.000	0.000
80	A	82	LEU	0	-0.010	-0.022	37.428	0.003	0.003	0.000	0.000	0.000	0.000
81	A	83	THR	0	-0.028	-0.015	36.760	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	84	ARG	1	0.914	0.959	38.795	0.036	0.036	0.000	0.000	0.000	0.000
83	A	85	GLU	-1	-0.784	-0.902	41.120	-0.051	-0.051	0.000	0.000	0.000	0.000
84	A	86	PRO	0	-0.077	-0.008	43.519	0.000	0.000	0.000	0.000	0.000	0.000
85	A	87	PHE	0	0.041	0.010	46.412	0.000	0.000	0.000	0.000	0.000	0.000
86	A	88	SER	0	0.040	0.013	44.969	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	89	ILE	0	0.071	0.017	42.689	0.002	0.002	0.000	0.000	0.000	0.000
88	A	90	THR	0	-0.041	-0.006	44.104	0.002	0.002	0.000	0.000	0.000	0.000
89	A	91	SER	0	-0.013	-0.005	46.864	0.001	0.001	0.000	0.000	0.000	0.000
90	A	92	THR	0	-0.070	-0.031	48.686	0.002	0.002	0.000	0.000	0.000	0.000
91	A	93	PRO	0	0.006	-0.012	51.234	0.000	0.000	0.000	0.000	0.000	0.000
92	A	94	GLU	-1	-0.682	-0.825	50.023	-0.030	-0.030	0.000	0.000	0.000	0.000
93	A	95	PHE	0	0.033	0.024	44.994	0.000	0.000	0.000	0.000	0.000	0.000
94	A	96	LEU	0	0.010	0.003	49.380	0.000	0.000	0.000	0.000	0.000	0.000
95	A	97	THR	0	-0.078	-0.053	52.238	0.001	0.001	0.000	0.000	0.000	0.000
96	A	98	GLY	0	0.005	0.002	50.211	0.001	0.001	0.000	0.000	0.000	0.000
97	A	99	LEU	0	-0.012	-0.005	50.685	0.000	0.000	0.000	0.000	0.000	0.000
98	A	100	ILE	0	-0.035	-0.008	45.363	0.000	0.000	0.000	0.000	0.000	0.000
99	A	101	TYR	0	0.013	0.020	40.595	0.001	0.001	0.000	0.000	0.000	0.000
100	A	102	ILE	0	-0.009	-0.010	39.493	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	103	GLN	0	0.018	0.008	37.378	0.003	0.003	0.000	0.000	0.000	0.000
102	A	104	GLU	-1	-0.824	-0.912	30.811	-0.093	-0.093	0.000	0.000	0.000	0.000
103	A	105	ALA	0	0.078	0.037	32.009	0.003	0.003	0.000	0.000	0.000	0.000
104	A	106	SER	0	0.049	0.035	29.235	0.006	0.006	0.000	0.000	0.000	0.000
105	A	107	SER	0	-0.056	-0.050	31.196	0.004	0.004	0.000	0.000	0.000	0.000
106	A	108	MET	0	-0.016	-0.014	33.829	0.005	0.005	0.000	0.000	0.000	0.000
107	A	109	TYR	0	-0.016	-0.008	29.579	0.007	0.007	0.000	0.000	0.000	0.000
108	A	110	PRO	0	0.046	0.025	32.339	0.004	0.004	0.000	0.000	0.000	0.000
109	A	111	PRO	0	0.024	0.012	34.739	0.003	0.003	0.000	0.000	0.000	0.000
110	A	112	VAL	0	-0.012	-0.004	37.187	0.003	0.003	0.000	0.000	0.000	0.000
111	A	113	ALA	0	-0.022	-0.005	34.455	0.003	0.003	0.000	0.000	0.000	0.000
112	A	114	LEU	0	-0.001	0.000	36.533	0.003	0.003	0.000	0.000	0.000	0.000
113	A	115	ASP	-1	-0.951	-0.972	38.722	-0.025	-0.025	0.000	0.000	0.000	0.000
114	A	116	PRO	0	-0.009	-0.006	41.542	0.002	0.002	0.000	0.000	0.000	0.000
115	A	117	LYS	1	0.863	0.936	44.442	0.025	0.025	0.000	0.000	0.000	0.000
116	A	118	PRO	0	-0.061	-0.040	47.899	0.000	0.000	0.000	0.000	0.000	0.000
117	A	119	GLY	0	0.071	0.040	51.256	0.001	0.001	0.000	0.000	0.000	0.000
118	A	120	GLU	-1	-0.861	-0.902	46.274	-0.025	-0.025	0.000	0.000	0.000	0.000
119	A	121	ILE	0	0.016	0.012	48.492	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	122	VAL	0	-0.001	-0.019	43.215	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	123	ALA	0	0.037	0.026	43.092	0.000	0.000	0.000	0.000	0.000	0.000
122	A	124	ASP	-1	-0.834	-0.898	39.263	-0.051	-0.051	0.000	0.000	0.000	0.000
123	A	125	MET	0	-0.047	-0.042	37.712	0.001	0.001	0.000	0.000	0.000	0.000
124	A	126	ALA	0	0.019	0.031	36.720	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	127	ALA	0	0.000	-0.005	36.347	0.002	0.002	0.000	0.000	0.000	0.000
126	A	128	ALA	0	-0.059	-0.035	37.797	0.002	0.002	0.000	0.000	0.000	0.000
127	A	129	PRO	0	0.007	0.025	39.299	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	130	GLY	0	0.080	0.023	41.308	0.000	0.000	0.000	0.000	0.000	0.000
129	A	131	GLY	0	-0.048	-0.027	40.228	0.002	0.002	0.000	0.000	0.000	0.000
130	A	132	LYS	1	0.896	0.954	33.816	0.070	0.070	0.000	0.000	0.000	0.000
131	A	133	THR	0	0.050	0.006	39.730	0.002	0.002	0.000	0.000	0.000	0.000
132	A	134	SER	0	-0.002	0.003	42.861	0.002	0.002	0.000	0.000	0.000	0.000
133	A	135	TYR	0	-0.092	-0.064	39.077	0.001	0.001	0.000	0.000	0.000	0.000
134	A	136	LEU	0	0.064	0.023	40.398	0.002	0.002	0.000	0.000	0.000	0.000
135	A	137	ALA	0	0.063	0.035	43.862	0.002	0.002	0.000	0.000	0.000	0.000
136	A	138	GLN	0	-0.010	-0.019	45.521	0.001	0.001	0.000	0.000	0.000	0.000
137	A	139	LEU	0	-0.090	-0.031	41.654	0.002	0.002	0.000	0.000	0.000	0.000
138	A	140	MET	0	-0.027	0.012	46.330	0.001	0.001	0.000	0.000	0.000	0.000
139	A	141	ARG	1	0.894	0.933	48.828	0.024	0.024	0.000	0.000	0.000	0.000
140	A	142	ASN	0	-0.012	-0.007	51.090	0.000	0.000	0.000	0.000	0.000	0.000
141	A	143	ASP	-1	-0.820	-0.885	52.254	-0.020	-0.020	0.000	0.000	0.000	0.000
142	A	144	GLY	0	0.006	-0.005	51.363	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	145	VAL	0	-0.065	-0.029	50.544	0.000	0.000	0.000	0.000	0.000	0.000
144	A	146	ILE	0	-0.003	0.009	45.158	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	147	TYR	0	0.025	0.010	46.626	0.000	0.000	0.000	0.000	0.000	0.000
146	A	148	ALA	0	0.026	0.003	44.014	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	149	PHE	0	0.004	0.001	42.738	0.002	0.002	0.000	0.000	0.000	0.000
148	A	150	ASP	-1	-0.705	-0.841	42.423	-0.053	-0.053	0.000	0.000	0.000	0.000
149	A	151	VAL	0	0.021	0.005	41.384	0.002	0.002	0.000	0.000	0.000	0.000
150	A	152	ASP	-1	-0.897	-0.943	42.984	-0.048	-0.048	0.000	0.000	0.000	0.000
151	A	153	GLU	-1	-0.898	-0.971	44.948	-0.035	-0.035	0.000	0.000	0.000	0.000
152	A	154	ASN	0	-0.034	-0.024	47.021	0.003	0.003	0.000	0.000	0.000	0.000
153	A	155	ARG	1	0.925	0.954	38.807	0.058	0.058	0.000	0.000	0.000	0.000
154	A	156	LEU	0	0.008	0.016	45.561	0.001	0.001	0.000	0.000	0.000	0.000
155	A	157	ARG	1	0.906	0.938	47.351	0.036	0.036	0.000	0.000	0.000	0.000
156	A	158	GLU	-1	-0.936	-0.960	44.526	-0.048	-0.048	0.000	0.000	0.000	0.000
157	A	159	THR	0	0.022	0.002	45.027	0.000	0.000	0.000	0.000	0.000	0.000
158	A	160	ARG	1	0.966	0.982	47.156	0.033	0.033	0.000	0.000	0.000	0.000
159	A	161	LEU	0	-0.012	-0.001	50.653	0.002	0.002	0.000	0.000	0.000	0.000
160	A	162	ASN	0	-0.010	-0.003	45.170	0.002	0.002	0.000	0.000	0.000	0.000
161	A	163	LEU	0	0.028	0.006	46.795	0.001	0.001	0.000	0.000	0.000	0.000
162	A	164	SER	0	0.013	0.024	50.035	0.002	0.002	0.000	0.000	0.000	0.000
163	A	165	ARG	1	0.903	0.958	47.952	0.039	0.039	0.000	0.000	0.000	0.000
164	A	166	LEU	0	-0.074	-0.049	46.548	0.001	0.001	0.000	0.000	0.000	0.000
165	A	167	GLY	0	-0.016	0.006	51.076	0.001	0.001	0.000	0.000	0.000	0.000
166	A	168	VAL	0	-0.039	-0.016	48.608	0.001	0.001	0.000	0.000	0.000	0.000
167	A	169	LEU	0	-0.043	-0.043	51.939	0.000	0.000	0.000	0.000	0.000	0.000
168	A	170	ASN	0	0.008	0.015	49.645	0.000	0.000	0.000	0.000	0.000	0.000
169	A	171	VAL	0	-0.007	0.000	47.478	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	172	ILE	0	-0.012	0.007	49.569	0.001	0.001	0.000	0.000	0.000	0.000
171	A	173	LEU	0	-0.072	-0.036	46.645	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	174	PHE	0	0.029	0.011	47.767	0.002	0.002	0.000	0.000	0.000	0.000
173	A	175	HIS	1	0.846	0.931	47.173	0.036	0.036	0.000	0.000	0.000	0.000
174	A	176	SER	0	0.016	-0.002	46.210	0.001	0.001	0.000	0.000	0.000	0.000
175	A	177	SER	0	0.042	0.023	40.226	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	178	SER	0	0.023	0.003	38.834	0.002	0.002	0.000	0.000	0.000	0.000
177	A	179	LEU	0	0.002	-0.007	37.011	0.001	0.001	0.000	0.000	0.000	0.000
178	A	180	HIS	0	-0.013	-0.007	40.920	0.000	0.000	0.000	0.000	0.000	0.000
179	A	181	ILE	0	-0.017	-0.004	42.031	0.002	0.002	0.000	0.000	0.000	0.000
180	A	182	GLY	0	0.031	0.004	44.581	0.002	0.002	0.000	0.000	0.000	0.000
181	A	183	GLU	-1	-0.958	-0.982	46.148	-0.028	-0.028	0.000	0.000	0.000	0.000
182	A	184	LEU	0	-0.096	-0.039	47.594	0.001	0.001	0.000	0.000	0.000	0.000
183	A	185	ASN	0	-0.044	-0.014	49.926	0.000	0.000	0.000	0.000	0.000	0.000
184	A	186	VAL	0	-0.015	0.004	49.114	0.001	0.001	0.000	0.000	0.000	0.000
185	A	187	GLU	-1	-0.939	-0.953	47.836	-0.022	-0.022	0.000	0.000	0.000	0.000
186	A	188	PHE	0	-0.009	-0.024	44.456	0.000	0.000	0.000	0.000	0.000	0.000
187	A	189	ASP	-1	-0.778	-0.889	45.471	-0.022	-0.022	0.000	0.000	0.000	0.000
188	A	190	LYS	1	0.784	0.861	41.477	0.027	0.027	0.000	0.000	0.000	0.000
189	A	191	ILE	0	0.041	0.026	38.295	0.000	0.000	0.000	0.000	0.000	0.000
190	A	192	LEU	0	-0.037	-0.020	36.196	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	193	LEU	0	0.030	0.025	32.870	0.000	0.000	0.000	0.000	0.000	0.000
192	A	194	ASP	-1	-0.850	-0.943	32.672	-0.064	-0.064	0.000	0.000	0.000	0.000
193	A	195	ALA	0	0.001	0.009	29.495	0.001	0.001	0.000	0.000	0.000	0.000
194	A	196	PRO	0	-0.011	-0.018	31.423	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	247	CYS	0	-0.074	-0.028	25.899	-0.006	-0.006	0.000	0.000	0.000	0.000
196	A	198	THR	0	0.049	-0.019	28.388	0.002	0.002	0.000	0.000	0.000	0.000
197	A	199	GLY	0	0.028	0.032	24.995	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	200	SER	0	-0.003	-0.026	19.430	0.009	0.009	0.000	0.000	0.000	0.000
199	A	201	GLY	0	-0.020	0.001	20.934	-0.017	-0.017	0.000	0.000	0.000	0.000
200	A	202	THR	0	-0.050	-0.030	22.674	0.005	0.005	0.000	0.000	0.000	0.000
201	A	203	ILE	0	-0.028	-0.009	19.573	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	204	HIS	0	-0.026	0.003	22.827	0.002	0.002	0.000	0.000	0.000	0.000
203	A	205	NME	0	0.007	0.005	25.854	0.014	0.014	0.000	0.000	0.000	0.000
204	A	212	ACE	0	0.042	0.014	21.246	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	213	ARG	1	0.753	0.853	21.086	0.188	0.188	0.000	0.000	0.000	0.000
206	A	214	THR	0	-0.002	-0.029	20.635	-0.021	-0.021	0.000	0.000	0.000	0.000
207	A	215	MET	0	0.007	-0.012	17.511	-0.008	-0.008	0.000	0.000	0.000	0.000
208	A	216	ASP	-1	-0.867	-0.930	20.213	-0.107	-0.107	0.000	0.000	0.000	0.000
209	A	217	ASP	-1	-0.832	-0.889	23.834	-0.132	-0.132	0.000	0.000	0.000	0.000
210	A	218	ILE	0	-0.044	-0.019	18.688	0.009	0.009	0.000	0.000	0.000	0.000
211	A	219	LYS	1	0.944	0.976	21.187	0.122	0.122	0.000	0.000	0.000	0.000
212	A	220	PHE	0	0.002	0.011	24.603	0.011	0.011	0.000	0.000	0.000	0.000
213	A	221	CYS	0	-0.019	-0.012	25.729	0.008	0.008	0.000	0.000	0.000	0.000
214	A	222	GLN	0	0.008	0.007	22.760	0.007	0.007	0.000	0.000	0.000	0.000
215	A	223	GLY	0	0.035	0.019	26.341	0.008	0.008	0.000	0.000	0.000	0.000
216	A	224	LEU	0	-0.046	-0.025	29.351	0.007	0.007	0.000	0.000	0.000	0.000
217	A	225	GLN	0	0.012	0.002	27.570	0.008	0.008	0.000	0.000	0.000	0.000
218	A	226	MET	0	-0.031	-0.006	27.963	0.002	0.002	0.000	0.000	0.000	0.000
219	A	227	ARG	1	0.942	0.972	31.004	0.056	0.056	0.000	0.000	0.000	0.000
220	A	228	LEU	0	-0.006	-0.009	33.115	0.004	0.004	0.000	0.000	0.000	0.000
221	A	229	LEU	0	0.010	-0.003	30.777	0.003	0.003	0.000	0.000	0.000	0.000
222	A	230	GLU	-1	-0.928	-0.950	34.307	-0.032	-0.032	0.000	0.000	0.000	0.000
223	A	231	LYS	1	0.788	0.869	36.356	0.036	0.036	0.000	0.000	0.000	0.000
224	A	232	GLY	0	0.037	0.001	37.911	0.002	0.002	0.000	0.000	0.000	0.000
225	A	233	LEU	0	0.000	-0.007	34.685	0.002	0.002	0.000	0.000	0.000	0.000
226	A	234	GLU	-1	-0.851	-0.889	39.050	-0.027	-0.027	0.000	0.000	0.000	0.000
227	A	235	VAL	0	-0.004	0.009	41.887	0.002	0.002	0.000	0.000	0.000	0.000
228	A	236	LEU	0	-0.080	-0.008	39.558	0.001	0.001	0.000	0.000	0.000	0.000
229	A	237	LYS	1	0.851	0.950	43.271	0.022	0.022	0.000	0.000	0.000	0.000
230	A	238	PRO	0	0.067	0.019	43.998	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	239	GLY	0	-0.022	-0.010	43.199	0.001	0.001	0.000	0.000	0.000	0.000
232	A	240	GLY	0	-0.034	-0.021	42.907	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	241	ILE	0	-0.058	-0.030	37.795	0.000	0.000	0.000	0.000	0.000	0.000
234	A	242	LEU	0	0.052	0.027	34.499	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	243	VAL	0	-0.062	-0.023	33.135	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	244	TYR	0	0.010	-0.010	26.607	0.001	0.001	0.000	0.000	0.000	0.000
237	A	245	SER	0	-0.028	-0.029	28.909	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	246	THR	0	0.027	-0.004	24.852	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	248	SER	0	0.010	0.009	21.863	-0.019	-0.019	0.000	0.000	0.000	0.000
240	A	249	LEU	0	0.017	0.011	17.080	0.012	0.012	0.000	0.000	0.000	0.000
241	A	250	GLU	-1	-0.732	-0.825	16.812	-0.310	-0.310	0.000	0.000	0.000	0.000
242	A	251	PRO	0	0.035	0.016	15.420	0.024	0.024	0.000	0.000	0.000	0.000
243	A	252	GLU	-1	-0.785	-0.874	17.187	-0.184	-0.184	0.000	0.000	0.000	0.000
244	A	253	GLU	-1	-0.765	-0.864	20.720	-0.136	-0.136	0.000	0.000	0.000	0.000
245	A	254	ASN	0	-0.025	0.016	20.914	0.020	0.020	0.000	0.000	0.000	0.000
246	A	255	GLU	-1	-0.655	-0.799	20.061	-0.118	-0.118	0.000	0.000	0.000	0.000
247	A	256	PHE	0	-0.008	-0.002	17.060	0.009	0.009	0.000	0.000	0.000	0.000
248	A	257	VAL	0	-0.003	0.013	22.672	0.009	0.009	0.000	0.000	0.000	0.000
249	A	258	ILE	0	-0.026	-0.021	25.631	0.007	0.007	0.000	0.000	0.000	0.000
250	A	259	GLN	0	0.028	0.017	24.036	0.005	0.005	0.000	0.000	0.000	0.000
251	A	260	TRP	0	0.035	0.021	26.136	0.003	0.003	0.000	0.000	0.000	0.000
252	A	261	ALA	0	-0.012	-0.019	28.088	0.005	0.005	0.000	0.000	0.000	0.000
253	A	262	LEU	0	-0.058	-0.034	27.655	0.003	0.003	0.000	0.000	0.000	0.000
254	A	263	ASP	-1	-0.879	-0.929	27.688	-0.019	-0.019	0.000	0.000	0.000	0.000
255	A	264	ASN	0	-0.099	-0.051	31.091	0.004	0.004	0.000	0.000	0.000	0.000
256	A	265	PHE	0	-0.052	-0.021	33.434	0.000	0.000	0.000	0.000	0.000	0.000
257	A	266	ASP	-1	-0.872	-0.919	35.518	-0.014	-0.014	0.000	0.000	0.000	0.000
258	A	267	VAL	0	-0.072	-0.049	33.490	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	268	GLU	-1	-0.800	-0.886	33.786	-0.014	-0.014	0.000	0.000	0.000	0.000
260	A	269	LEU	0	-0.082	-0.047	28.156	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	270	LEU	0	-0.041	-0.021	32.542	0.003	0.003	0.000	0.000	0.000	0.000
262	A	271	PRO	0	0.007	-0.004	31.769	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	272	LEU	0	-0.020	0.004	30.000	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	273	LYS	1	0.919	0.959	30.622	0.032	0.032	0.000	0.000	0.000	0.000
265	A	274	TYR	0	-0.041	-0.032	30.008	0.001	0.001	0.000	0.000	0.000	0.000
266	A	275	GLY	0	0.080	0.031	26.176	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	276	GLU	-1	-0.832	-0.894	19.692	-0.109	-0.109	0.000	0.000	0.000	0.000
268	A	277	PRO	0	-0.001	-0.018	21.637	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	278	ALA	0	-0.011	0.021	20.956	-0.012	-0.012	0.000	0.000	0.000	0.000
270	A	279	LEU	0	-0.029	-0.028	15.226	0.009	0.009	0.000	0.000	0.000	0.000
271	A	280	THR	0	0.060	0.010	18.458	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	281	ASN	0	0.046	0.032	13.961	0.001	0.001	0.000	0.000	0.000	0.000
273	A	282	PRO	0	-0.035	0.001	13.720	-0.012	-0.012	0.000	0.000	0.000	0.000
274	A	283	PHE	0	-0.006	-0.029	10.325	0.001	0.001	0.000	0.000	0.000	0.000
275	A	284	GLY	0	-0.030	-0.005	11.713	0.034	0.034	0.000	0.000	0.000	0.000
276	A	285	ILE	0	-0.029	-0.001	13.000	0.020	0.020	0.000	0.000	0.000	0.000
277	A	286	GLU	-1	-0.903	-0.966	16.446	0.053	0.053	0.000	0.000	0.000	0.000
278	A	287	LEU	0	-0.080	-0.027	19.017	-0.007	-0.007	0.000	0.000	0.000	0.000
279	A	288	SER	0	0.021	-0.007	21.624	0.010	0.010	0.000	0.000	0.000	0.000
280	A	289	GLU	-1	-0.864	-0.948	23.731	-0.004	-0.004	0.000	0.000	0.000	0.000
281	A	290	GLU	-1	-0.831	-0.913	25.108	-0.023	-0.023	0.000	0.000	0.000	0.000
282	A	291	ILE	0	0.065	0.020	22.758	-0.005	-0.005	0.000	0.000	0.000	0.000
283	A	292	LYS	1	0.884	0.952	20.771	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	293	ASN	0	-0.057	-0.033	24.925	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	294	ALA	0	-0.027	0.000	25.159	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	295	ARG	1	0.789	0.895	24.979	0.050	0.050	0.000	0.000	0.000	0.000
287	A	296	ARG	1	0.782	0.853	18.279	0.160	0.160	0.000	0.000	0.000	0.000
288	A	297	LEU	0	-0.103	-0.034	23.394	0.009	0.009	0.000	0.000	0.000	0.000
289	A	298	TYR	0	0.048	0.011	17.554	-0.020	-0.020	0.000	0.000	0.000	0.000
290	A	299	PRO	0	0.035	0.011	20.322	0.014	0.014	0.000	0.000	0.000	0.000
291	A	300	ASP	-1	-0.815	-0.907	18.005	-0.181	-0.181	0.000	0.000	0.000	0.000
292	A	301	VAL	0	-0.056	-0.022	20.625	0.014	0.014	0.000	0.000	0.000	0.000
293	A	302	HIS	0	-0.034	-0.012	23.276	0.007	0.007	0.000	0.000	0.000	0.000
294	A	303	GLU	-1	-0.957	-0.963	25.467	-0.075	-0.075	0.000	0.000	0.000	0.000
295	A	304	THR	0	-0.067	-0.043	25.955	0.010	0.010	0.000	0.000	0.000	0.000
296	A	305	SER	0	0.042	0.020	25.063	-0.010	-0.010	0.000	0.000	0.000	0.000
297	A	306	GLY	0	-0.022	-0.012	21.926	0.004	0.004	0.000	0.000	0.000	0.000
298	A	307	PHE	0	-0.039	-0.038	22.752	0.010	0.010	0.000	0.000	0.000	0.000
299	A	308	PHE	0	0.046	0.033	22.942	-0.004	-0.004	0.000	0.000	0.000	0.000
300	A	309	ILE	0	-0.028	-0.017	25.139	0.005	0.005	0.000	0.000	0.000	0.000
301	A	310	ALA	0	0.043	0.021	27.840	0.002	0.002	0.000	0.000	0.000	0.000
302	A	311	LYS	1	0.868	0.932	29.669	0.033	0.033	0.000	0.000	0.000	0.000
303	A	312	ILE	0	0.044	0.023	31.365	0.002	0.002	0.000	0.000	0.000	0.000
304	A	313	ARG	1	0.870	0.936	34.637	0.017	0.017	0.000	0.000	0.000	0.000
305	A	314	LYS	1	0.838	0.909	37.593	0.024	0.024	0.000	0.000	0.000	0.000
306	A	315	LEU	-1	-0.946	-0.956	37.786	-0.014	-0.014	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ACE )