FMO DATABASE

FMODB ID: J3659

Calculation Name: 3EGO-A-Xray320

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3EGO

Chain ID: A

ChEMBL ID:

UniProt ID: O34661

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	294
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4158270.943839
FMO2-HF: Nuclear repulsion	4044634.726965
FMO2-HF: Total energy	-113636.216874
FMO2-MP2: Total energy	-113970.075684

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:-1:ACE )

Summations of interaction energy for fragment #1(A:-1: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.
-2.374	-0.475	0.053	-1.065	-0.888	-0.005

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.003 / q_NPA : -0.012

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	1	LEU	0	0.027	0.019	3.849	1.023	1.770	-0.006	-0.378	-0.364	0.000
4	A	2	LYS	1	0.929	0.968	6.453	0.013	0.013	0.000	0.000	0.000	0.000
5	A	3	ILE	0	0.010	0.002	8.335	0.110	0.110	0.000	0.000	0.000	0.000
6	A	4	GLY	0	0.020	0.009	11.565	0.038	0.038	0.000	0.000	0.000	0.000
7	A	5	ILE	0	-0.034	-0.015	14.161	-0.003	-0.003	0.000	0.000	0.000	0.000
8	A	6	ILE	0	0.031	0.010	16.955	0.027	0.027	0.000	0.000	0.000	0.000
9	A	7	GLY	0	0.033	0.008	20.131	-0.001	-0.001	0.000	0.000	0.000	0.000
10	A	8	GLY	0	0.053	0.025	21.005	-0.010	-0.010	0.000	0.000	0.000	0.000
11	A	9	GLY	0	-0.014	-0.009	22.374	0.008	0.008	0.000	0.000	0.000	0.000
12	A	10	SER	0	0.021	-0.005	23.628	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	11	VAL	0	0.066	0.032	22.734	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	12	GLY	0	0.052	0.035	20.466	-0.014	-0.014	0.000	0.000	0.000	0.000
15	A	13	LEU	0	0.013	-0.004	18.988	-0.016	-0.016	0.000	0.000	0.000	0.000
16	A	14	LEU	0	0.003	0.014	19.012	-0.011	-0.011	0.000	0.000	0.000	0.000
17	A	15	CYS	0	-0.037	-0.024	17.775	-0.017	-0.017	0.000	0.000	0.000	0.000
18	A	16	ALA	0	0.024	0.009	14.899	-0.037	-0.037	0.000	0.000	0.000	0.000
19	A	17	TYR	0	0.034	0.020	14.181	-0.035	-0.035	0.000	0.000	0.000	0.000
20	A	18	TYR	0	-0.017	-0.034	14.776	-0.031	-0.031	0.000	0.000	0.000	0.000
21	A	19	LEU	0	0.004	0.000	12.760	-0.034	-0.034	0.000	0.000	0.000	0.000
22	A	20	SER	0	-0.040	-0.032	10.175	-0.115	-0.115	0.000	0.000	0.000	0.000
23	A	21	LEU	0	-0.066	-0.026	9.852	-0.055	-0.055	0.000	0.000	0.000	0.000
24	A	22	TYR	0	-0.059	-0.026	9.886	0.014	0.014	0.000	0.000	0.000	0.000
25	A	23	HIS	0	-0.043	-0.030	7.009	-0.474	-0.474	0.000	0.000	0.000	0.000
26	A	24	ASP	-1	-0.838	-0.908	3.272	-2.235	-1.083	0.059	-0.687	-0.524	-0.005
27	A	25	VAL	0	-0.047	-0.015	6.560	0.174	0.174	0.000	0.000	0.000	0.000
28	A	26	THR	0	-0.043	-0.026	10.231	0.113	0.113	0.000	0.000	0.000	0.000
29	A	27	VAL	0	-0.022	-0.010	12.608	-0.024	-0.024	0.000	0.000	0.000	0.000
30	A	28	VAL	0	0.022	0.025	16.290	0.025	0.025	0.000	0.000	0.000	0.000
31	A	29	THR	0	-0.046	-0.026	18.597	-0.009	-0.009	0.000	0.000	0.000	0.000
32	A	30	ARG	1	1.017	0.988	21.825	0.018	0.018	0.000	0.000	0.000	0.000
33	A	31	ARG	1	0.729	0.843	25.012	0.018	0.018	0.000	0.000	0.000	0.000
34	A	32	GLN	0	0.107	0.040	22.963	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	33	GLU	-1	-0.852	-0.912	23.251	0.009	0.009	0.000	0.000	0.000	0.000
36	A	34	GLN	0	-0.037	-0.031	21.584	0.002	0.002	0.000	0.000	0.000	0.000
37	A	35	ALA	0	-0.005	0.002	19.358	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	36	ALA	0	-0.004	-0.010	18.875	0.008	0.008	0.000	0.000	0.000	0.000
39	A	37	ALA	0	0.048	0.020	20.279	0.008	0.008	0.000	0.000	0.000	0.000
40	A	38	ILE	0	-0.010	-0.007	15.892	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	39	GLN	0	-0.037	-0.002	12.290	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	40	SER	0	-0.040	-0.017	16.305	0.026	0.026	0.000	0.000	0.000	0.000
43	A	41	GLU	-1	-0.980	-0.986	18.922	0.024	0.024	0.000	0.000	0.000	0.000
44	A	42	GLY	0	0.010	0.008	16.086	-0.011	-0.011	0.000	0.000	0.000	0.000
45	A	43	ILE	0	-0.041	-0.031	15.868	0.001	0.001	0.000	0.000	0.000	0.000
46	A	44	ARG	1	0.891	0.944	18.363	0.013	0.013	0.000	0.000	0.000	0.000
47	A	45	LEU	0	0.004	0.005	20.551	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	46	TYR	0	-0.040	-0.018	22.202	0.003	0.003	0.000	0.000	0.000	0.000
49	A	47	LYS	1	0.905	0.950	22.489	0.125	0.125	0.000	0.000	0.000	0.000
50	A	48	GLY	0	0.026	0.019	26.876	0.001	0.001	0.000	0.000	0.000	0.000
51	A	49	GLY	0	-0.031	-0.014	30.015	0.002	0.002	0.000	0.000	0.000	0.000
52	A	50	GLU	-1	-0.956	-0.967	25.344	-0.082	-0.082	0.000	0.000	0.000	0.000
53	A	51	GLU	-1	-0.940	-0.982	24.521	-0.038	-0.038	0.000	0.000	0.000	0.000
54	A	52	PHE	0	-0.031	-0.006	19.205	0.000	0.000	0.000	0.000	0.000	0.000
55	A	53	ARG	1	0.889	0.934	17.121	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	54	ALA	0	0.004	0.020	13.547	-0.010	-0.010	0.000	0.000	0.000	0.000
57	A	55	ASP	-1	-0.871	-0.942	11.740	0.032	0.032	0.000	0.000	0.000	0.000
58	A	56	CYS	0	-0.040	-0.014	11.274	-0.070	-0.070	0.000	0.000	0.000	0.000
59	A	57	SER	0	0.012	0.001	9.757	0.087	0.087	0.000	0.000	0.000	0.000
60	A	58	ALA	0	-0.037	-0.024	12.380	-0.051	-0.051	0.000	0.000	0.000	0.000
61	A	59	ASP	-1	-0.760	-0.868	15.719	0.093	0.093	0.000	0.000	0.000	0.000
62	A	60	THR	0	-0.084	-0.037	17.872	-0.017	-0.017	0.000	0.000	0.000	0.000
63	A	61	SER	0	-0.122	-0.085	19.633	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	62	ILE	0	0.011	0.004	17.222	0.001	0.001	0.000	0.000	0.000	0.000
65	A	63	ASN	0	0.025	0.038	15.886	-0.013	-0.013	0.000	0.000	0.000	0.000
66	A	64	SER	0	-0.072	-0.045	12.020	0.050	0.050	0.000	0.000	0.000	0.000
67	A	65	ASP	-1	-0.882	-0.928	13.276	-0.022	-0.022	0.000	0.000	0.000	0.000
68	A	66	PHE	0	-0.095	-0.051	11.136	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	67	ASP	-1	-0.776	-0.879	9.318	-0.520	-0.520	0.000	0.000	0.000	0.000
70	A	68	LEU	0	-0.045	-0.023	12.630	0.026	0.026	0.000	0.000	0.000	0.000
71	A	69	LEU	0	-0.013	0.012	14.355	0.004	0.004	0.000	0.000	0.000	0.000
72	A	70	VAL	0	0.035	0.024	16.599	0.006	0.006	0.000	0.000	0.000	0.000
73	A	71	VAL	0	-0.003	0.006	19.025	0.013	0.013	0.000	0.000	0.000	0.000
74	A	72	THR	0	-0.033	-0.029	21.211	0.003	0.003	0.000	0.000	0.000	0.000
75	A	73	VAL	0	-0.087	-0.029	23.997	0.007	0.007	0.000	0.000	0.000	0.000
76	A	74	LYS	1	0.928	0.964	26.443	0.045	0.045	0.000	0.000	0.000	0.000
77	A	75	GLN	0	0.149	0.054	30.204	0.001	0.001	0.000	0.000	0.000	0.000
78	A	76	HIS	0	0.003	0.008	32.196	0.001	0.001	0.000	0.000	0.000	0.000
79	A	77	GLN	0	-0.064	-0.044	27.083	0.002	0.002	0.000	0.000	0.000	0.000
80	A	78	LEU	0	-0.003	0.015	27.578	0.000	0.000	0.000	0.000	0.000	0.000
81	A	79	GLN	0	0.039	0.014	28.858	0.000	0.000	0.000	0.000	0.000	0.000
82	A	80	SER	0	0.014	0.004	28.188	0.002	0.002	0.000	0.000	0.000	0.000
83	A	81	VAL	0	-0.026	-0.015	23.662	0.002	0.002	0.000	0.000	0.000	0.000
84	A	82	PHE	0	0.058	0.023	25.297	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	83	SER	0	0.023	0.017	27.295	0.003	0.003	0.000	0.000	0.000	0.000
86	A	84	SER	0	-0.076	-0.039	23.027	0.007	0.007	0.000	0.000	0.000	0.000
87	A	85	LEU	0	-0.054	-0.020	21.507	0.001	0.001	0.000	0.000	0.000	0.000
88	A	86	GLU	-1	-0.873	-0.928	23.838	-0.029	-0.029	0.000	0.000	0.000	0.000
89	A	87	ARG	1	0.838	0.921	24.341	0.007	0.007	0.000	0.000	0.000	0.000
90	A	88	ILE	0	0.007	0.019	18.985	0.009	0.009	0.000	0.000	0.000	0.000
91	A	89	GLY	0	0.029	0.018	19.130	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	90	LYS	1	0.918	0.964	19.736	0.063	0.063	0.000	0.000	0.000	0.000
93	A	91	THR	0	0.002	-0.029	15.687	-0.015	-0.015	0.000	0.000	0.000	0.000
94	A	92	ASN	0	0.019	0.034	16.139	0.041	0.041	0.000	0.000	0.000	0.000
95	A	93	ILE	0	0.016	0.005	18.255	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	94	LEU	0	0.004	0.003	20.106	0.005	0.005	0.000	0.000	0.000	0.000
97	A	95	PHE	0	-0.015	-0.022	21.721	0.004	0.004	0.000	0.000	0.000	0.000
98	A	96	LEU	0	-0.019	-0.017	21.699	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	97	GLN	0	-0.082	-0.056	25.495	0.012	0.012	0.000	0.000	0.000	0.000
100	A	98	ASN	0	-0.029	-0.003	28.476	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	99	GLY	0	-0.028	-0.021	31.640	0.004	0.004	0.000	0.000	0.000	0.000
102	A	100	MET	0	-0.004	-0.010	33.250	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	101	GLY	0	-0.005	0.007	35.070	0.001	0.001	0.000	0.000	0.000	0.000
104	A	102	HIS	0	0.047	0.027	29.069	0.006	0.006	0.000	0.000	0.000	0.000
105	A	103	ILE	0	-0.039	-0.009	31.641	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	104	HIS	0	-0.112	-0.087	33.814	0.001	0.001	0.000	0.000	0.000	0.000
107	A	105	ASP	-1	-0.868	-0.938	32.224	-0.042	-0.042	0.000	0.000	0.000	0.000
108	A	106	LEU	0	-0.076	-0.045	28.272	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	107	LYS	1	0.927	0.968	31.795	0.049	0.049	0.000	0.000	0.000	0.000
110	A	108	ASP	-1	-0.931	-0.942	34.879	-0.037	-0.037	0.000	0.000	0.000	0.000
111	A	109	TRP	0	-0.008	-0.009	25.205	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	110	HIS	0	-0.005	0.000	31.255	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	111	VAL	0	0.000	-0.003	26.359	0.003	0.003	0.000	0.000	0.000	0.000
114	A	112	GLY	0	-0.024	-0.011	25.440	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	113	HIS	0	-0.025	-0.011	20.916	-0.018	-0.018	0.000	0.000	0.000	0.000
116	A	114	SER	0	-0.035	-0.006	21.507	0.000	0.000	0.000	0.000	0.000	0.000
117	A	115	ILE	0	0.024	0.008	22.502	-0.012	-0.012	0.000	0.000	0.000	0.000
118	A	116	TYR	0	0.027	-0.008	21.043	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	117	VAL	0	-0.014	0.002	24.712	0.004	0.004	0.000	0.000	0.000	0.000
120	A	118	GLY	0	0.065	0.011	25.802	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	119	ILE	0	-0.053	-0.016	26.783	0.009	0.009	0.000	0.000	0.000	0.000
122	A	120	VAL	0	0.016	-0.004	24.562	-0.010	-0.010	0.000	0.000	0.000	0.000
123	A	121	GLU	-1	-0.921	-0.970	27.117	-0.086	-0.086	0.000	0.000	0.000	0.000
124	A	122	HIS	0	0.008	0.039	23.285	0.014	0.014	0.000	0.000	0.000	0.000
125	A	123	GLY	0	-0.037	-0.006	27.851	0.006	0.006	0.000	0.000	0.000	0.000
126	A	124	ALA	0	0.035	0.001	25.703	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	125	VAL	0	-0.051	-0.020	27.703	0.005	0.005	0.000	0.000	0.000	0.000
128	A	126	ARG	1	0.899	0.956	25.572	0.038	0.038	0.000	0.000	0.000	0.000
129	A	127	LYS	1	0.880	0.943	26.975	0.046	0.046	0.000	0.000	0.000	0.000
130	A	128	SER	0	0.023	0.005	26.175	0.004	0.004	0.000	0.000	0.000	0.000
131	A	129	ASP	-1	-0.790	-0.899	24.169	-0.018	-0.018	0.000	0.000	0.000	0.000
132	A	130	THR	0	0.009	0.027	21.007	-0.007	-0.007	0.000	0.000	0.000	0.000
133	A	131	ALA	0	0.028	0.031	21.480	-0.009	-0.009	0.000	0.000	0.000	0.000
134	A	132	VAL	0	-0.036	-0.022	21.868	0.004	0.004	0.000	0.000	0.000	0.000
135	A	133	ASP	-1	-0.894	-0.952	24.606	-0.064	-0.064	0.000	0.000	0.000	0.000
136	A	134	HIS	0	0.013	0.014	23.906	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	135	THR	0	-0.020	-0.021	26.376	0.000	0.000	0.000	0.000	0.000	0.000
138	A	136	GLY	0	-0.017	-0.009	29.022	0.005	0.005	0.000	0.000	0.000	0.000
139	A	137	LEU	0	0.015	0.014	26.546	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	138	GLY	0	0.034	0.017	27.305	0.005	0.005	0.000	0.000	0.000	0.000
141	A	139	ALA	0	-0.003	-0.010	25.221	-0.009	-0.009	0.000	0.000	0.000	0.000
142	A	140	ILE	0	-0.019	0.001	20.967	0.012	0.012	0.000	0.000	0.000	0.000
143	A	141	LYS	1	0.860	0.941	24.772	0.094	0.094	0.000	0.000	0.000	0.000
144	A	142	TRP	0	0.009	0.003	22.179	0.010	0.010	0.000	0.000	0.000	0.000
145	A	143	SER	0	0.028	0.008	25.746	0.003	0.003	0.000	0.000	0.000	0.000
146	A	144	ALA	0	-0.003	-0.005	26.300	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	145	PHE	0	-0.048	-0.046	27.230	0.009	0.009	0.000	0.000	0.000	0.000
148	A	146	ASP	-1	-0.939	-0.963	28.860	-0.066	-0.066	0.000	0.000	0.000	0.000
149	A	147	ASP	-1	-0.888	-0.933	30.151	-0.073	-0.073	0.000	0.000	0.000	0.000
150	A	148	ALA	0	-0.094	-0.038	24.638	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	149	GLU	-1	-0.886	-0.960	22.894	-0.148	-0.148	0.000	0.000	0.000	0.000
152	A	150	PRO	0	-0.005	-0.005	22.959	-0.017	-0.017	0.000	0.000	0.000	0.000
153	A	151	ASP	-1	-0.829	-0.916	21.741	-0.186	-0.186	0.000	0.000	0.000	0.000
154	A	152	ARG	1	0.868	0.936	17.755	0.144	0.144	0.000	0.000	0.000	0.000
155	A	153	LEU	0	-0.046	-0.022	17.213	-0.040	-0.040	0.000	0.000	0.000	0.000
156	A	154	ASN	0	-0.033	-0.009	17.467	-0.024	-0.024	0.000	0.000	0.000	0.000
157	A	155	ILE	0	0.004	-0.005	11.975	-0.014	-0.014	0.000	0.000	0.000	0.000
158	A	156	LEU	0	-0.014	0.003	11.659	-0.057	-0.057	0.000	0.000	0.000	0.000
159	A	157	PHE	0	-0.011	-0.015	13.808	-0.027	-0.027	0.000	0.000	0.000	0.000
160	A	158	GLN	0	-0.031	0.007	14.993	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	159	HIS	0	-0.035	-0.022	13.854	0.068	0.068	0.000	0.000	0.000	0.000
162	A	160	ASN	0	0.012	0.001	15.171	-0.052	-0.052	0.000	0.000	0.000	0.000
163	A	161	HIS	0	0.055	0.045	17.410	0.019	0.019	0.000	0.000	0.000	0.000
164	A	162	SER	0	0.018	0.004	18.878	0.008	0.008	0.000	0.000	0.000	0.000
165	A	163	ASP	-1	-0.867	-0.944	22.094	-0.120	-0.120	0.000	0.000	0.000	0.000
166	A	164	PHE	0	-0.087	-0.061	17.892	0.019	0.019	0.000	0.000	0.000	0.000
167	A	165	PRO	0	0.028	0.032	20.570	-0.022	-0.022	0.000	0.000	0.000	0.000
168	A	166	ILE	0	-0.009	-0.017	18.425	0.012	0.012	0.000	0.000	0.000	0.000
169	A	167	TYR	0	-0.040	-0.021	22.522	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	168	TYR	0	0.020	0.012	24.628	0.005	0.005	0.000	0.000	0.000	0.000
171	A	169	GLU	-1	-0.912	-0.970	26.196	-0.096	-0.096	0.000	0.000	0.000	0.000
172	A	170	THR	0	-0.026	-0.021	29.484	0.000	0.000	0.000	0.000	0.000	0.000
173	A	171	ASP	-1	-0.859	-0.932	31.488	-0.068	-0.068	0.000	0.000	0.000	0.000
174	A	172	TRP	0	0.088	0.029	30.779	0.002	0.002	0.000	0.000	0.000	0.000
175	A	173	TYR	0	-0.044	-0.044	32.123	0.002	0.002	0.000	0.000	0.000	0.000
176	A	174	ARG	1	0.920	0.951	35.606	0.067	0.067	0.000	0.000	0.000	0.000
177	A	175	LEU	0	-0.055	-0.014	29.022	0.002	0.002	0.000	0.000	0.000	0.000
178	A	176	LEU	0	0.005	-0.011	30.089	0.002	0.002	0.000	0.000	0.000	0.000
179	A	177	THR	0	0.009	0.005	33.913	0.004	0.004	0.000	0.000	0.000	0.000
180	A	178	GLY	0	0.042	0.031	36.836	0.003	0.003	0.000	0.000	0.000	0.000
181	A	179	LYS	1	0.889	0.948	31.415	0.073	0.073	0.000	0.000	0.000	0.000
182	A	180	LEU	0	0.010	0.003	36.162	0.003	0.003	0.000	0.000	0.000	0.000
183	A	181	ILE	0	0.010	0.007	37.983	0.003	0.003	0.000	0.000	0.000	0.000
184	A	182	VAL	0	0.021	0.003	38.833	0.003	0.003	0.000	0.000	0.000	0.000
185	A	183	ASN	0	-0.031	-0.014	35.926	0.000	0.000	0.000	0.000	0.000	0.000
186	A	184	ALA	0	0.037	0.011	39.591	0.003	0.003	0.000	0.000	0.000	0.000
187	A	185	CYS	0	-0.035	-0.003	42.345	0.003	0.003	0.000	0.000	0.000	0.000
188	A	186	ILE	0	0.044	0.016	41.493	0.002	0.002	0.000	0.000	0.000	0.000
189	A	187	ASN	0	-0.025	-0.025	38.021	0.002	0.002	0.000	0.000	0.000	0.000
190	A	188	PRO	0	0.069	0.026	42.523	0.002	0.002	0.000	0.000	0.000	0.000
191	A	189	LEU	0	0.022	0.018	45.096	0.002	0.002	0.000	0.000	0.000	0.000
192	A	190	THR	0	-0.007	0.024	44.290	0.001	0.001	0.000	0.000	0.000	0.000
193	A	191	ALA	0	-0.018	-0.007	44.107	0.001	0.001	0.000	0.000	0.000	0.000
194	A	192	LEU	0	-0.009	-0.009	45.956	0.001	0.001	0.000	0.000	0.000	0.000
195	A	193	LEU	0	-0.065	-0.025	49.575	0.001	0.001	0.000	0.000	0.000	0.000
196	A	194	GLN	0	-0.023	-0.013	47.992	0.001	0.001	0.000	0.000	0.000	0.000
197	A	195	VAL	0	-0.014	0.024	48.525	0.001	0.001	0.000	0.000	0.000	0.000
198	A	196	LYS	1	0.911	0.940	45.293	0.026	0.026	0.000	0.000	0.000	0.000
199	A	197	ASN	0	0.072	0.002	41.218	0.002	0.002	0.000	0.000	0.000	0.000
200	A	198	GLY	0	0.012	0.007	45.643	0.000	0.000	0.000	0.000	0.000	0.000
201	A	199	GLU	-1	-0.938	-0.975	48.144	-0.023	-0.023	0.000	0.000	0.000	0.000
202	A	200	LEU	0	-0.022	-0.016	46.713	0.001	0.001	0.000	0.000	0.000	0.000
203	A	201	LEU	0	-0.055	-0.022	47.715	0.000	0.000	0.000	0.000	0.000	0.000
204	A	202	THR	0	-0.042	-0.022	51.505	0.001	0.001	0.000	0.000	0.000	0.000
205	A	203	THR	0	0.032	0.040	54.207	0.002	0.002	0.000	0.000	0.000	0.000
206	A	204	PRO	0	0.013	-0.003	55.683	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	205	ALA	0	0.019	0.004	57.325	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	206	TYR	0	0.029	0.014	52.691	0.000	0.000	0.000	0.000	0.000	0.000
209	A	207	LEU	0	0.046	0.048	51.680	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	208	ALA	0	-0.029	-0.022	53.256	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	209	PHE	0	0.007	-0.011	51.689	0.000	0.000	0.000	0.000	0.000	0.000
212	A	210	MET	0	0.018	0.003	47.686	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	211	LYS	1	0.949	0.988	50.196	0.028	0.028	0.000	0.000	0.000	0.000
214	A	212	LEU	0	-0.026	-0.008	52.087	0.000	0.000	0.000	0.000	0.000	0.000
215	A	213	VAL	0	0.004	0.007	47.410	0.000	0.000	0.000	0.000	0.000	0.000
216	A	214	PHE	0	0.003	-0.022	45.618	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	215	GLN	0	-0.030	-0.022	48.479	0.000	0.000	0.000	0.000	0.000	0.000
218	A	216	GLU	-1	-0.714	-0.828	49.784	-0.027	-0.027	0.000	0.000	0.000	0.000
219	A	217	ALA	0	0.014	0.005	44.707	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	218	CYS	0	-0.055	-0.020	45.701	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	219	ARG	1	0.945	0.962	46.715	0.031	0.031	0.000	0.000	0.000	0.000
222	A	220	ILE	0	-0.024	0.006	44.548	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	221	LEU	0	0.008	0.003	40.534	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	222	LYS	1	0.881	0.976	43.218	0.035	0.035	0.000	0.000	0.000	0.000
225	A	223	LEU	0	-0.002	0.001	41.701	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	224	GLU	-1	-0.804	-0.886	41.029	-0.055	-0.055	0.000	0.000	0.000	0.000
227	A	225	ASN	0	-0.029	-0.016	44.666	0.003	0.003	0.000	0.000	0.000	0.000
228	A	226	GLU	-1	-0.853	-0.943	46.024	-0.036	-0.036	0.000	0.000	0.000	0.000
229	A	227	GLU	-1	-0.931	-0.966	48.286	-0.034	-0.034	0.000	0.000	0.000	0.000
230	A	228	LYS	1	1.002	1.010	41.177	0.055	0.055	0.000	0.000	0.000	0.000
231	A	229	ALA	0	-0.034	-0.024	43.917	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	230	TRP	0	0.051	0.010	44.876	0.000	0.000	0.000	0.000	0.000	0.000
233	A	231	GLU	-1	-0.909	-0.953	47.169	-0.040	-0.040	0.000	0.000	0.000	0.000
234	A	232	ARG	1	0.874	0.939	36.939	0.060	0.060	0.000	0.000	0.000	0.000
235	A	233	VAL	0	0.016	0.012	43.302	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	234	GLN	0	-0.015	-0.015	44.318	0.002	0.002	0.000	0.000	0.000	0.000
237	A	235	ALA	0	0.015	0.000	43.404	0.000	0.000	0.000	0.000	0.000	0.000
238	A	236	VAL	0	-0.031	-0.024	39.229	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	237	CYS	0	-0.007	0.010	41.851	0.001	0.001	0.000	0.000	0.000	0.000
240	A	238	GLY	0	-0.013	-0.004	44.367	0.001	0.001	0.000	0.000	0.000	0.000
241	A	239	GLN	0	-0.054	-0.034	39.228	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	240	THR	0	-0.017	0.008	38.786	0.000	0.000	0.000	0.000	0.000	0.000
243	A	241	LYS	1	0.953	0.988	41.584	0.036	0.036	0.000	0.000	0.000	0.000
244	A	242	GLU	-1	-0.875	-0.952	43.696	-0.029	-0.029	0.000	0.000	0.000	0.000
245	A	243	ASN	0	-0.076	-0.038	39.114	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	244	ARG	1	0.982	0.987	41.305	0.030	0.030	0.000	0.000	0.000	0.000
247	A	245	SER	0	0.008	-0.004	39.919	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	246	SER	0	0.051	-0.001	35.965	0.002	0.002	0.000	0.000	0.000	0.000
249	A	247	MET	0	0.018	0.026	37.849	0.002	0.002	0.000	0.000	0.000	0.000
250	A	248	LEU	0	-0.014	0.014	40.357	0.002	0.002	0.000	0.000	0.000	0.000
251	A	249	VAL	0	-0.052	-0.030	37.790	0.002	0.002	0.000	0.000	0.000	0.000
252	A	250	ASP	-1	-0.906	-0.956	37.156	-0.033	-0.033	0.000	0.000	0.000	0.000
253	A	251	VAL	0	0.013	0.003	39.854	0.002	0.002	0.000	0.000	0.000	0.000
254	A	252	ILE	0	-0.053	-0.029	43.577	0.002	0.002	0.000	0.000	0.000	0.000
255	A	253	GLY	0	-0.023	-0.007	40.991	0.002	0.002	0.000	0.000	0.000	0.000
256	A	254	GLY	0	0.005	0.009	41.753	0.001	0.001	0.000	0.000	0.000	0.000
257	A	255	ARG	1	0.842	0.929	36.072	0.021	0.021	0.000	0.000	0.000	0.000
258	A	256	GLN	0	0.011	0.010	37.238	0.000	0.000	0.000	0.000	0.000	0.000
259	A	257	THR	0	0.008	0.016	37.660	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	258	GLU	-1	-0.854	-0.937	33.217	-0.053	-0.053	0.000	0.000	0.000	0.000
261	A	259	ALA	0	0.037	0.021	37.309	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	260	ASP	-1	-0.827	-0.885	38.507	-0.028	-0.028	0.000	0.000	0.000	0.000
263	A	261	ALA	0	0.007	0.009	34.881	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	262	ILE	0	-0.018	-0.014	36.368	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	263	ILE	0	-0.008	-0.009	38.950	0.000	0.000	0.000	0.000	0.000	0.000
266	A	264	GLY	0	0.059	0.022	41.628	0.001	0.001	0.000	0.000	0.000	0.000
267	A	265	TYR	0	0.003	-0.003	38.232	0.001	0.001	0.000	0.000	0.000	0.000
268	A	266	LEU	0	0.031	0.009	40.756	0.000	0.000	0.000	0.000	0.000	0.000
269	A	267	LEU	0	-0.006	0.004	43.550	0.001	0.001	0.000	0.000	0.000	0.000
270	A	268	LYS	1	0.936	0.970	39.960	0.033	0.033	0.000	0.000	0.000	0.000
271	A	269	GLU	-1	-0.824	-0.903	41.894	-0.039	-0.039	0.000	0.000	0.000	0.000
272	A	270	ALA	0	-0.023	-0.012	44.860	0.001	0.001	0.000	0.000	0.000	0.000
273	A	271	SER	0	-0.013	0.002	48.011	0.001	0.001	0.000	0.000	0.000	0.000
274	A	272	LEU	0	-0.017	-0.005	43.643	0.001	0.001	0.000	0.000	0.000	0.000
275	A	273	GLN	0	-0.052	-0.034	46.017	0.001	0.001	0.000	0.000	0.000	0.000
276	A	274	GLY	0	-0.028	0.002	50.104	0.001	0.001	0.000	0.000	0.000	0.000
277	A	275	LEU	0	-0.083	-0.040	49.240	0.000	0.000	0.000	0.000	0.000	0.000
278	A	276	ASP	-1	-0.892	-0.934	52.480	-0.022	-0.022	0.000	0.000	0.000	0.000
279	A	277	ALA	0	-0.004	-0.023	49.602	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	278	VAL	0	0.037	0.027	51.499	0.000	0.000	0.000	0.000	0.000	0.000
281	A	279	HIS	1	0.780	0.863	52.072	0.025	0.025	0.000	0.000	0.000	0.000
282	A	280	LEU	0	0.018	-0.002	45.790	0.000	0.000	0.000	0.000	0.000	0.000
283	A	281	GLU	-1	-0.885	-0.941	48.554	-0.024	-0.024	0.000	0.000	0.000	0.000
284	A	282	PHE	0	-0.017	-0.004	50.536	0.001	0.001	0.000	0.000	0.000	0.000
285	A	283	LEU	0	-0.044	-0.020	47.780	0.000	0.000	0.000	0.000	0.000	0.000
286	A	284	TYR	0	-0.015	-0.038	42.893	0.000	0.000	0.000	0.000	0.000	0.000
287	A	285	GLY	0	0.026	0.010	47.218	0.001	0.001	0.000	0.000	0.000	0.000
288	A	286	SER	0	-0.037	-0.025	49.908	0.001	0.001	0.000	0.000	0.000	0.000
289	A	287	ILE	0	-0.033	-0.023	43.600	0.000	0.000	0.000	0.000	0.000	0.000
290	A	288	LYS	1	0.851	0.925	41.904	0.025	0.025	0.000	0.000	0.000	0.000
291	A	289	ALA	0	-0.048	-0.013	46.319	0.001	0.001	0.000	0.000	0.000	0.000
292	A	290	LEU	0	-0.061	-0.025	46.476	0.001	0.001	0.000	0.000	0.000	0.000
293	A	291	GLU	-1	-0.862	-0.928	41.792	-0.025	-0.025	0.000	0.000	0.000	0.000
294	A	292	NME	0	-0.020	-0.006	44.349	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:-1:ACE )