FMO DATABASE

FMODB ID: 66LYZ

Calculation Name: 3OKZ-A-Xray317

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3OKZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q8E703

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	299
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4288256.807406
FMO2-HF: Nuclear repulsion	4171849.84532
FMO2-HF: Total energy	-116406.962086
FMO2-MP2: Total energy	-116747.503733

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:47:ACE )

Summations of interaction energy for fragment #1(A:47: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.
0.399	4.868	1.105	-2.923	-2.649	-0.026

Interaction energy analysis for fragmet #1(A:47:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.090 / q_NPA : 0.046

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	49	SER	0	0.036	0.019	3.484	0.626	1.708	0.004	-0.574	-0.511	0.001
4	A	50	LYS	1	0.924	0.989	5.584	0.878	0.878	0.000	0.000	0.000	0.000
5	A	51	SER	0	-0.093	-0.070	7.607	0.205	0.205	0.000	0.000	0.000	0.000
6	A	52	HIS	1	0.953	0.959	8.094	0.353	0.353	0.000	0.000	0.000	0.000
7	A	53	ALA	0	0.022	0.024	10.541	0.055	0.055	0.000	0.000	0.000	0.000
8	A	54	ILE	0	0.033	0.018	10.315	0.035	0.035	0.000	0.000	0.000	0.000
9	A	55	GLU	-1	-0.895	-0.945	8.667	-0.087	-0.087	0.000	0.000	0.000	0.000
10	A	56	GLU	-1	-0.950	-0.981	12.329	-0.131	-0.131	0.000	0.000	0.000	0.000
11	A	57	THR	0	-0.056	-0.018	15.288	0.005	0.005	0.000	0.000	0.000	0.000
12	A	58	LYS	1	0.910	0.969	16.048	0.056	0.056	0.000	0.000	0.000	0.000
13	A	59	PRO	0	-0.051	-0.053	16.495	0.005	0.005	0.000	0.000	0.000	0.000
14	A	60	PHE	0	-0.001	0.001	14.041	-0.015	-0.015	0.000	0.000	0.000	0.000
15	A	61	SER	0	-0.025	-0.017	15.310	0.013	0.013	0.000	0.000	0.000	0.000
16	A	62	ILE	0	0.030	0.013	12.142	-0.019	-0.019	0.000	0.000	0.000	0.000
17	A	63	LEU	0	0.007	0.017	13.833	0.007	0.007	0.000	0.000	0.000	0.000
18	A	64	LEU	0	-0.013	-0.001	14.233	0.016	0.016	0.000	0.000	0.000	0.000
19	A	65	MET	0	-0.016	-0.018	15.769	-0.023	-0.023	0.000	0.000	0.000	0.000
20	A	66	GLY	0	0.024	0.027	17.063	0.023	0.023	0.000	0.000	0.000	0.000
21	A	67	VAL	0	-0.067	-0.053	16.486	-0.013	-0.013	0.000	0.000	0.000	0.000
22	A	68	ASP	-1	-0.843	-0.927	19.588	0.050	0.050	0.000	0.000	0.000	0.000
23	A	69	THR	0	-0.089	-0.082	18.163	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	70	GLY	0	0.013	0.030	21.466	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	71	SER	0	0.033	0.021	24.947	0.005	0.005	0.000	0.000	0.000	0.000
26	A	72	GLU	-1	-0.922	-0.968	25.572	0.047	0.047	0.000	0.000	0.000	0.000
27	A	73	HIS	0	-0.046	0.014	20.059	0.000	0.000	0.000	0.000	0.000	0.000
28	A	74	ARG	1	0.957	0.970	20.887	-0.040	-0.040	0.000	0.000	0.000	0.000
29	A	75	LYS	1	0.930	0.969	20.742	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	76	SER	0	0.035	0.022	18.299	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	77	LYS	1	0.966	0.982	14.246	-0.188	-0.188	0.000	0.000	0.000	0.000
32	A	78	TRP	0	-0.064	-0.039	12.474	0.005	0.005	0.000	0.000	0.000	0.000
33	A	79	SER	0	0.038	0.020	15.899	-0.018	-0.018	0.000	0.000	0.000	0.000
34	A	80	GLY	0	0.056	0.019	18.718	0.010	0.010	0.000	0.000	0.000	0.000
35	A	81	ASN	0	0.027	0.012	21.522	-0.015	-0.015	0.000	0.000	0.000	0.000
36	A	82	SER	0	0.005	-0.013	20.710	0.006	0.006	0.000	0.000	0.000	0.000
37	A	83	ASP	-1	-0.848	-0.924	21.630	0.025	0.025	0.000	0.000	0.000	0.000
38	A	84	SER	0	-0.050	-0.042	21.913	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	85	MET	0	0.031	0.016	19.879	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	86	ILE	0	-0.016	-0.003	19.723	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	87	LEU	0	0.001	0.014	17.916	0.002	0.002	0.000	0.000	0.000	0.000
42	A	88	VAL	0	-0.019	-0.020	17.833	0.004	0.004	0.000	0.000	0.000	0.000
43	A	89	THR	0	0.020	0.062	18.233	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	90	ILE	0	0.055	0.030	16.757	0.011	0.011	0.000	0.000	0.000	0.000
45	A	91	ASN	0	0.023	0.006	19.283	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	92	PRO	0	0.058	0.030	19.261	0.002	0.002	0.000	0.000	0.000	0.000
47	A	93	LYS	1	0.884	0.954	21.866	0.028	0.028	0.000	0.000	0.000	0.000
48	A	94	THR	0	-0.071	-0.056	24.643	0.001	0.001	0.000	0.000	0.000	0.000
49	A	95	ASN	0	0.003	0.027	25.190	0.004	0.004	0.000	0.000	0.000	0.000
50	A	96	LYS	1	0.897	0.948	24.740	0.004	0.004	0.000	0.000	0.000	0.000
51	A	97	THR	0	0.057	0.025	21.879	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	98	THR	0	-0.132	-0.092	23.224	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	99	MET	0	0.033	0.007	20.965	0.001	0.001	0.000	0.000	0.000	0.000
54	A	100	THR	0	-0.004	-0.007	23.249	0.000	0.000	0.000	0.000	0.000	0.000
55	A	101	SER	0	-0.004	0.017	23.489	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	102	LEU	0	-0.028	-0.028	21.364	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	103	GLU	-1	-0.766	-0.880	25.393	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	104	ARG	1	0.922	0.995	25.812	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	105	ASP	-1	-0.877	-0.962	27.387	-0.014	-0.014	0.000	0.000	0.000	0.000
60	A	106	VAL	0	-0.072	-0.039	28.159	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	107	LEU	0	0.019	0.018	29.289	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	108	ILE	0	-0.033	-0.015	24.796	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	109	LYS	1	0.934	0.974	27.809	0.069	0.069	0.000	0.000	0.000	0.000
64	A	110	LEU	0	-0.033	-0.010	24.034	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	111	SER	0	-0.027	-0.057	21.305	0.003	0.003	0.000	0.000	0.000	0.000
66	A	112	GLY	0	0.016	-0.013	19.334	0.000	0.000	0.000	0.000	0.000	0.000
67	A	113	PRO	0	0.008	0.016	17.643	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	114	LYS	1	1.030	0.986	19.724	0.116	0.116	0.000	0.000	0.000	0.000
69	A	115	ASN	0	-0.088	-0.041	20.738	0.021	0.021	0.000	0.000	0.000	0.000
70	A	116	ASN	0	0.007	0.004	20.097	0.016	0.016	0.000	0.000	0.000	0.000
71	A	117	GLY	0	0.014	0.002	23.239	0.001	0.001	0.000	0.000	0.000	0.000
72	A	118	GLN	0	0.054	0.018	24.929	0.003	0.003	0.000	0.000	0.000	0.000
73	A	119	THR	0	-0.034	-0.013	23.176	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	120	GLY	0	-0.050	-0.027	25.005	0.005	0.005	0.000	0.000	0.000	0.000
75	A	121	VAL	0	-0.007	0.005	27.513	0.005	0.005	0.000	0.000	0.000	0.000
76	A	122	GLU	-1	-0.963	-0.982	28.624	-0.043	-0.043	0.000	0.000	0.000	0.000
77	A	123	ALA	0	0.025	0.013	28.125	0.004	0.004	0.000	0.000	0.000	0.000
78	A	124	LYS	1	0.936	0.987	29.168	0.016	0.016	0.000	0.000	0.000	0.000
79	A	125	LEU	0	-0.006	-0.005	22.827	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	126	ASN	0	-0.017	-0.023	23.826	0.000	0.000	0.000	0.000	0.000	0.000
81	A	127	ALA	0	-0.020	-0.015	23.924	0.002	0.002	0.000	0.000	0.000	0.000
82	A	128	ALA	0	0.032	0.041	20.457	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	129	TYR	0	-0.022	-0.028	15.307	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	130	ALA	0	0.045	0.034	19.693	0.000	0.000	0.000	0.000	0.000	0.000
85	A	131	SER	0	-0.038	-0.010	22.557	0.002	0.002	0.000	0.000	0.000	0.000
86	A	132	GLY	0	0.044	-0.002	19.298	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	133	GLY	0	-0.067	-0.025	16.587	-0.016	-0.016	0.000	0.000	0.000	0.000
88	A	134	ALA	0	-0.014	-0.020	12.138	-0.015	-0.015	0.000	0.000	0.000	0.000
89	A	135	GLU	-1	-0.919	-0.951	12.807	-0.295	-0.295	0.000	0.000	0.000	0.000
90	A	136	MET	0	0.055	0.060	13.910	-0.012	-0.012	0.000	0.000	0.000	0.000
91	A	137	ALA	0	0.004	0.021	16.463	0.007	0.007	0.000	0.000	0.000	0.000
92	A	138	LEU	0	-0.006	-0.005	11.624	0.005	0.005	0.000	0.000	0.000	0.000
93	A	139	MET	0	-0.039	-0.011	15.622	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	140	THR	0	0.035	-0.013	17.519	0.011	0.011	0.000	0.000	0.000	0.000
95	A	141	VAL	0	-0.006	-0.009	18.212	0.011	0.011	0.000	0.000	0.000	0.000
96	A	142	GLN	0	-0.063	-0.039	14.685	-0.015	-0.015	0.000	0.000	0.000	0.000
97	A	143	ASP	-1	-0.829	-0.872	19.319	-0.125	-0.125	0.000	0.000	0.000	0.000
98	A	144	LEU	0	-0.035	0.003	22.541	0.010	0.010	0.000	0.000	0.000	0.000
99	A	145	LEU	0	-0.034	-0.031	21.174	0.009	0.009	0.000	0.000	0.000	0.000
100	A	146	ASP	-1	-0.858	-0.887	23.275	-0.088	-0.088	0.000	0.000	0.000	0.000
101	A	147	ILE	0	-0.062	-0.051	19.009	0.004	0.004	0.000	0.000	0.000	0.000
102	A	148	ASN	0	-0.009	0.001	15.329	0.007	0.007	0.000	0.000	0.000	0.000
103	A	149	VAL	0	-0.001	-0.016	13.980	0.017	0.017	0.000	0.000	0.000	0.000
104	A	150	ASP	-1	-0.869	-0.912	12.065	-0.188	-0.188	0.000	0.000	0.000	0.000
105	A	151	TYR	0	-0.015	-0.015	7.520	-0.063	-0.063	0.000	0.000	0.000	0.000
106	A	152	PHE	0	-0.004	-0.022	9.042	-0.032	-0.032	0.000	0.000	0.000	0.000
107	A	153	MET	0	-0.046	-0.019	9.641	0.078	0.078	0.000	0.000	0.000	0.000
108	A	154	GLN	0	0.038	0.034	10.933	-0.068	-0.068	0.000	0.000	0.000	0.000
109	A	155	ILE	0	0.001	-0.011	13.546	0.049	0.049	0.000	0.000	0.000	0.000
110	A	156	ASN	0	0.000	0.002	16.348	-0.022	-0.022	0.000	0.000	0.000	0.000
111	A	157	MET	0	0.061	0.026	19.104	0.004	0.004	0.000	0.000	0.000	0.000
112	A	158	GLN	0	0.015	0.031	21.278	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	159	GLY	0	0.025	-0.001	18.989	0.004	0.004	0.000	0.000	0.000	0.000
114	A	160	LEU	0	-0.034	-0.001	19.968	0.003	0.003	0.000	0.000	0.000	0.000
115	A	161	VAL	0	0.034	0.020	22.192	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	162	ASP	-1	-0.836	-0.943	21.760	0.113	0.113	0.000	0.000	0.000	0.000
117	A	163	LEU	0	-0.065	-0.027	19.097	0.000	0.000	0.000	0.000	0.000	0.000
118	A	164	VAL	0	-0.015	-0.017	22.375	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	165	ASN	0	0.073	0.023	25.847	-0.008	-0.008	0.000	0.000	0.000	0.000
120	A	166	ALA	0	-0.017	0.006	23.421	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	167	VAL	0	-0.086	-0.024	24.324	0.000	0.000	0.000	0.000	0.000	0.000
122	A	168	GLY	0	0.013	0.005	26.818	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	169	GLY	0	0.047	0.027	29.085	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	170	ILE	0	-0.050	-0.037	28.457	0.000	0.000	0.000	0.000	0.000	0.000
125	A	171	THR	0	-0.004	0.009	31.475	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	172	VAL	0	-0.050	0.001	32.536	0.000	0.000	0.000	0.000	0.000	0.000
127	A	173	THR	0	0.022	-0.022	35.435	0.000	0.000	0.000	0.000	0.000	0.000
128	A	174	ASN	0	-0.006	0.017	38.326	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	175	LYS	1	0.870	0.929	38.761	-0.013	-0.013	0.000	0.000	0.000	0.000
130	A	176	PHE	0	-0.041	-0.008	38.422	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	177	ASP	-1	-0.837	-0.913	43.564	0.014	0.014	0.000	0.000	0.000	0.000
132	A	178	PHE	0	-0.012	-0.004	41.435	0.000	0.000	0.000	0.000	0.000	0.000
133	A	179	PRO	0	0.028	0.001	42.021	0.001	0.001	0.000	0.000	0.000	0.000
134	A	180	ILE	0	-0.045	-0.003	35.650	0.000	0.000	0.000	0.000	0.000	0.000
135	A	181	SER	0	0.003	-0.033	36.946	0.003	0.003	0.000	0.000	0.000	0.000
136	A	182	ILE	0	0.031	0.008	32.184	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	183	ALA	0	0.033	0.033	36.433	0.000	0.000	0.000	0.000	0.000	0.000
138	A	184	ALA	0	-0.018	-0.004	38.401	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	185	ASN	0	-0.044	-0.039	36.287	0.000	0.000	0.000	0.000	0.000	0.000
140	A	186	GLU	-1	-0.886	-0.941	31.659	0.025	0.025	0.000	0.000	0.000	0.000
141	A	187	PRO	0	-0.018	0.017	35.673	0.003	0.003	0.000	0.000	0.000	0.000
142	A	188	GLU	-1	-0.877	-0.957	33.138	0.028	0.028	0.000	0.000	0.000	0.000
143	A	189	TYR	0	-0.020	-0.015	28.328	0.006	0.006	0.000	0.000	0.000	0.000
144	A	190	LYS	1	0.914	0.950	34.227	-0.033	-0.033	0.000	0.000	0.000	0.000
145	A	191	ALA	0	-0.041	0.000	34.387	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	192	VAL	0	0.070	0.020	36.511	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	193	VAL	0	-0.089	-0.049	35.226	0.003	0.003	0.000	0.000	0.000	0.000
148	A	194	GLU	-1	-0.857	-0.936	38.395	0.021	0.021	0.000	0.000	0.000	0.000
149	A	195	PRO	0	0.017	0.001	41.365	0.001	0.001	0.000	0.000	0.000	0.000
150	A	196	GLY	0	0.032	0.037	42.929	0.001	0.001	0.000	0.000	0.000	0.000
151	A	197	THR	0	-0.034	-0.009	38.981	0.001	0.001	0.000	0.000	0.000	0.000
152	A	198	HIS	0	0.015	0.005	38.428	0.001	0.001	0.000	0.000	0.000	0.000
153	A	199	LYS	1	0.848	0.938	33.401	-0.050	-0.050	0.000	0.000	0.000	0.000
154	A	200	ILE	0	-0.003	0.003	31.907	0.000	0.000	0.000	0.000	0.000	0.000
155	A	201	ASN	0	0.007	-0.025	31.377	0.007	0.007	0.000	0.000	0.000	0.000
156	A	202	GLY	0	-0.001	-0.012	27.859	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	203	GLU	-1	-0.842	-0.928	28.503	0.059	0.059	0.000	0.000	0.000	0.000
158	A	204	GLN	0	0.002	0.009	30.482	0.000	0.000	0.000	0.000	0.000	0.000
159	A	205	ALA	0	-0.017	-0.017	28.428	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	206	LEU	0	0.003	0.007	26.018	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	207	VAL	0	0.023	0.020	28.638	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	208	TYR	0	-0.048	-0.036	31.282	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	209	SER	0	-0.071	-0.040	27.714	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	210	ARG	1	0.942	0.952	26.308	-0.035	-0.035	0.000	0.000	0.000	0.000
165	A	211	MET	0	-0.007	0.037	30.584	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	212	ARG	1	0.938	0.958	32.731	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	213	TYR	0	0.026	-0.014	34.875	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	214	ASP	-1	-0.829	-0.882	38.836	0.012	0.012	0.000	0.000	0.000	0.000
169	A	215	ASP	-1	-0.822	-0.913	37.053	0.011	0.011	0.000	0.000	0.000	0.000
170	A	216	PRO	0	0.031	0.027	39.362	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	217	GLU	-1	-0.934	-0.962	37.347	0.007	0.007	0.000	0.000	0.000	0.000
172	A	218	GLY	0	0.032	0.009	36.537	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	219	ASP	-1	-0.882	-0.976	30.111	0.005	0.005	0.000	0.000	0.000	0.000
174	A	220	TYR	0	-0.035	-0.057	31.510	0.001	0.001	0.000	0.000	0.000	0.000
175	A	221	GLY	0	0.010	0.019	33.075	0.002	0.002	0.000	0.000	0.000	0.000
176	A	222	ARG	1	0.861	0.927	27.908	-0.014	-0.014	0.000	0.000	0.000	0.000
177	A	223	GLN	0	0.020	-0.003	27.430	0.002	0.002	0.000	0.000	0.000	0.000
178	A	224	LYS	1	0.887	0.952	28.840	-0.007	-0.007	0.000	0.000	0.000	0.000
179	A	225	ARG	1	0.840	0.887	30.287	-0.016	-0.016	0.000	0.000	0.000	0.000
180	A	226	GLN	0	0.052	0.032	25.848	0.002	0.002	0.000	0.000	0.000	0.000
181	A	227	ARG	1	0.811	0.906	25.746	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	228	GLU	-1	-0.825	-0.909	26.667	0.035	0.035	0.000	0.000	0.000	0.000
183	A	229	VAL	0	0.025	0.006	25.857	0.005	0.005	0.000	0.000	0.000	0.000
184	A	230	ILE	0	0.021	0.012	20.740	0.007	0.007	0.000	0.000	0.000	0.000
185	A	231	GLN	0	0.042	0.000	23.990	0.004	0.004	0.000	0.000	0.000	0.000
186	A	232	LYS	1	0.795	0.889	25.936	-0.033	-0.033	0.000	0.000	0.000	0.000
187	A	233	VAL	0	0.066	0.030	22.490	0.002	0.002	0.000	0.000	0.000	0.000
188	A	234	LEU	0	0.032	0.021	19.850	0.009	0.009	0.000	0.000	0.000	0.000
189	A	235	LYS	1	0.945	0.981	23.651	-0.050	-0.050	0.000	0.000	0.000	0.000
190	A	236	LYS	1	0.788	0.891	26.586	-0.066	-0.066	0.000	0.000	0.000	0.000
191	A	237	ILE	0	0.041	0.023	20.395	0.002	0.002	0.000	0.000	0.000	0.000
192	A	238	LEU	0	-0.020	-0.016	21.804	0.004	0.004	0.000	0.000	0.000	0.000
193	A	239	ALA	0	0.016	0.009	24.885	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	240	LEU	0	-0.041	-0.013	24.664	0.000	0.000	0.000	0.000	0.000	0.000
195	A	241	ASN	0	-0.046	-0.018	25.685	0.003	0.003	0.000	0.000	0.000	0.000
196	A	242	SER	0	0.056	0.028	24.652	0.001	0.001	0.000	0.000	0.000	0.000
197	A	243	ILE	0	0.042	0.011	18.082	0.009	0.009	0.000	0.000	0.000	0.000
198	A	244	SER	0	-0.035	-0.016	20.634	0.022	0.022	0.000	0.000	0.000	0.000
199	A	245	SER	0	0.030	-0.004	22.131	0.011	0.011	0.000	0.000	0.000	0.000
200	A	246	TYR	0	0.020	0.024	18.728	0.006	0.006	0.000	0.000	0.000	0.000
201	A	247	LYS	1	0.941	0.976	17.258	-0.206	-0.206	0.000	0.000	0.000	0.000
202	A	248	LYS	1	0.965	0.981	17.960	-0.115	-0.115	0.000	0.000	0.000	0.000
203	A	249	ILE	0	0.053	0.028	19.216	0.004	0.004	0.000	0.000	0.000	0.000
204	A	250	LEU	0	-0.009	-0.020	13.728	0.002	0.002	0.000	0.000	0.000	0.000
205	A	251	SER	0	-0.059	-0.033	15.111	0.030	0.030	0.000	0.000	0.000	0.000
206	A	252	ALA	0	0.018	0.004	16.793	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	253	VAL	0	0.040	0.038	15.418	-0.008	-0.008	0.000	0.000	0.000	0.000
208	A	254	SER	0	-0.009	0.024	13.840	0.027	0.027	0.000	0.000	0.000	0.000
209	A	255	ASN	0	-0.013	-0.009	13.495	0.035	0.035	0.000	0.000	0.000	0.000
210	A	256	ASN	0	-0.022	-0.004	15.693	-0.028	-0.028	0.000	0.000	0.000	0.000
211	A	257	MET	0	0.050	0.026	10.480	-0.030	-0.030	0.000	0.000	0.000	0.000
212	A	258	GLN	0	-0.007	0.001	7.312	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	259	THR	0	0.046	0.028	6.875	-0.113	-0.113	0.000	0.000	0.000	0.000
214	A	260	ASN	0	0.009	-0.003	5.296	0.002	0.002	0.000	0.000	0.000	0.000
215	A	261	ILE	0	-0.069	-0.049	4.485	0.044	0.044	0.000	-0.013	0.014	0.000
216	A	262	GLU	-1	-0.819	-0.917	2.673	-0.298	3.043	1.101	-2.329	-2.113	-0.027
217	A	263	ILE	0	-0.053	-0.023	4.842	-0.107	-0.061	0.000	-0.007	-0.039	0.000
218	A	264	SER	0	0.056	0.042	7.181	-0.139	-0.139	0.000	0.000	0.000	0.000
219	A	265	SER	0	-0.018	0.011	8.831	-0.151	-0.151	0.000	0.000	0.000	0.000
220	A	266	LYS	1	0.917	0.939	11.414	-0.175	-0.175	0.000	0.000	0.000	0.000
221	A	267	THR	0	0.072	0.026	9.531	-0.030	-0.030	0.000	0.000	0.000	0.000
222	A	268	ILE	0	0.002	-0.017	12.141	-0.027	-0.027	0.000	0.000	0.000	0.000
223	A	269	PRO	0	-0.017	0.008	15.121	-0.021	-0.021	0.000	0.000	0.000	0.000
224	A	270	ASN	0	0.064	0.024	13.072	0.022	0.022	0.000	0.000	0.000	0.000
225	A	271	LEU	0	0.039	0.016	11.404	-0.018	-0.018	0.000	0.000	0.000	0.000
226	A	272	LEU	0	-0.059	-0.031	15.254	-0.017	-0.017	0.000	0.000	0.000	0.000
227	A	273	ALA	0	0.038	0.040	17.989	-0.013	-0.013	0.000	0.000	0.000	0.000
228	A	274	TYR	0	-0.048	-0.029	15.177	-0.013	-0.013	0.000	0.000	0.000	0.000
229	A	275	LYS	1	0.905	0.949	19.630	-0.082	-0.082	0.000	0.000	0.000	0.000
230	A	276	ASP	-1	-0.832	-0.912	21.714	0.052	0.052	0.000	0.000	0.000	0.000
231	A	277	SER	0	0.002	-0.005	21.611	-0.008	-0.008	0.000	0.000	0.000	0.000
232	A	278	LEU	0	-0.103	-0.043	19.383	-0.005	-0.005	0.000	0.000	0.000	0.000
233	A	279	GLU	-1	-0.921	-0.958	23.586	0.053	0.053	0.000	0.000	0.000	0.000
234	A	280	HIS	0	-0.055	-0.018	26.721	-0.006	-0.006	0.000	0.000	0.000	0.000
235	A	281	ILE	0	-0.010	-0.007	24.056	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	282	LYS	1	0.888	0.953	27.283	-0.005	-0.005	0.000	0.000	0.000	0.000
237	A	283	SER	0	-0.011	-0.017	27.329	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	284	TYR	0	-0.102	-0.063	27.601	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	285	GLN	0	-0.017	0.001	27.851	0.006	0.006	0.000	0.000	0.000	0.000
240	A	286	LEU	0	-0.033	-0.001	26.564	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	287	LYS	1	0.971	0.979	29.529	0.008	0.008	0.000	0.000	0.000	0.000
242	A	288	GLY	0	0.012	-0.012	32.513	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	289	GLU	-1	-0.907	-0.937	34.822	-0.014	-0.014	0.000	0.000	0.000	0.000
244	A	290	ASP	-1	-0.876	-0.909	37.455	-0.011	-0.011	0.000	0.000	0.000	0.000
245	A	291	ALA	0	-0.014	-0.012	38.680	0.000	0.000	0.000	0.000	0.000	0.000
246	A	292	THR	0	-0.019	-0.003	39.104	0.001	0.001	0.000	0.000	0.000	0.000
247	A	293	LEU	0	-0.012	-0.003	36.833	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	294	SER	0	0.008	-0.002	40.854	0.001	0.001	0.000	0.000	0.000	0.000
249	A	295	ASP	-1	-0.872	-0.912	37.755	-0.018	-0.018	0.000	0.000	0.000	0.000
250	A	296	GLY	0	0.013	0.001	40.894	0.000	0.000	0.000	0.000	0.000	0.000
251	A	297	GLY	0	-0.047	-0.025	37.628	0.002	0.002	0.000	0.000	0.000	0.000
252	A	298	SER	0	0.007	-0.006	36.937	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	299	TYR	0	-0.086	-0.058	32.888	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	300	GLN	0	0.026	0.042	32.523	0.001	0.001	0.000	0.000	0.000	0.000
255	A	301	ILE	0	0.025	0.018	33.308	-0.004	-0.004	0.000	0.000	0.000	0.000
256	A	302	LEU	0	-0.002	0.006	29.487	0.002	0.002	0.000	0.000	0.000	0.000
257	A	303	THR	0	0.093	0.053	34.079	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	304	LYS	1	0.844	0.926	34.689	0.035	0.035	0.000	0.000	0.000	0.000
259	A	305	LYS	1	0.942	0.959	34.765	0.022	0.022	0.000	0.000	0.000	0.000
260	A	306	HIS	0	0.004	0.008	33.113	0.000	0.000	0.000	0.000	0.000	0.000
261	A	307	LEU	0	0.073	0.035	27.643	0.000	0.000	0.000	0.000	0.000	0.000
262	A	308	LEU	0	0.028	0.029	29.825	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	309	ALA	0	-0.003	-0.008	30.404	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	310	VAL	0	-0.020	-0.013	27.265	0.001	0.001	0.000	0.000	0.000	0.000
265	A	311	GLN	0	0.039	0.032	26.216	0.000	0.000	0.000	0.000	0.000	0.000
266	A	312	ASN	0	0.027	-0.007	26.254	-0.006	-0.006	0.000	0.000	0.000	0.000
267	A	313	ARG	1	0.894	0.974	27.639	0.020	0.020	0.000	0.000	0.000	0.000
268	A	314	ILE	0	0.057	0.019	22.249	0.003	0.003	0.000	0.000	0.000	0.000
269	A	315	LYS	1	0.801	0.885	23.559	0.073	0.073	0.000	0.000	0.000	0.000
270	A	316	LYS	1	0.874	0.907	24.393	0.022	0.022	0.000	0.000	0.000	0.000
271	A	317	GLU	-1	-0.887	-0.938	23.401	-0.013	-0.013	0.000	0.000	0.000	0.000
272	A	318	LEU	0	-0.035	-0.009	18.759	0.003	0.003	0.000	0.000	0.000	0.000
273	A	319	ASP	-1	-0.876	-0.932	21.029	-0.047	-0.047	0.000	0.000	0.000	0.000
274	A	320	LYS	1	0.934	0.976	18.076	0.116	0.116	0.000	0.000	0.000	0.000
275	A	321	LYS	1	0.942	0.960	23.996	0.074	0.074	0.000	0.000	0.000	0.000
276	A	322	ARG	1	0.916	0.990	26.653	0.040	0.040	0.000	0.000	0.000	0.000
277	A	323	SER	0	0.022	0.008	28.608	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	324	LYS	1	0.936	0.966	30.776	0.051	0.051	0.000	0.000	0.000	0.000
279	A	325	THR	0	0.057	0.029	33.143	0.003	0.003	0.000	0.000	0.000	0.000
280	A	326	LEU	0	-0.032	-0.020	30.071	-0.004	-0.004	0.000	0.000	0.000	0.000
281	A	327	LYS	1	0.970	0.997	25.718	0.097	0.097	0.000	0.000	0.000	0.000
282	A	328	THR	0	-0.006	-0.026	27.017	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	329	SER	0	0.021	0.021	24.532	0.003	0.003	0.000	0.000	0.000	0.000
284	A	330	ALA	0	0.022	-0.012	27.570	0.002	0.002	0.000	0.000	0.000	0.000
285	A	331	ILE	0	-0.004	0.019	29.506	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	332	LEU	0	-0.042	-0.031	32.499	0.003	0.003	0.000	0.000	0.000	0.000
287	A	333	TYR	0	0.027	-0.016	35.242	0.001	0.001	0.000	0.000	0.000	0.000
288	A	334	GLU	-1	-0.815	-0.933	38.354	-0.028	-0.028	0.000	0.000	0.000	0.000
289	A	335	ASP	-1	-0.831	-0.924	36.734	-0.038	-0.038	0.000	0.000	0.000	0.000
290	A	336	TYR	0	-0.026	-0.004	37.992	0.000	0.000	0.000	0.000	0.000	0.000
291	A	337	TYR	0	-0.033	-0.019	39.940	0.001	0.001	0.000	0.000	0.000	0.000
292	A	338	GLY	0	-0.003	0.016	42.760	0.001	0.001	0.000	0.000	0.000	0.000
293	A	339	LEU	0	-0.061	-0.036	43.045	0.001	0.001	0.000	0.000	0.000	0.000
294	A	340	GLU	-1	-0.897	-0.971	41.300	-0.030	-0.030	0.000	0.000	0.000	0.000
295	A	341	HIS	0	-0.050	-0.003	44.622	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	342	HIS	0	-0.037	-0.010	41.751	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	343	HIS	0	0.030	-0.004	44.593	0.002	0.002	0.000	0.000	0.000	0.000
298	A	344	HIS	1	0.874	0.940	43.302	0.028	0.028	0.000	0.000	0.000	0.000
299	A	345	NME	0	0.060	0.050	44.072	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:47:ACE )