FMO DATABASE

FMODB ID: LJMK9

Calculation Name: 3EET-A-Xray320

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3EET

Chain ID: A

ChEMBL ID:

UniProt ID: Q82IF8

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	251
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2802809.158366
FMO2-HF: Nuclear repulsion	2707345.815082
FMO2-HF: Total energy	-95463.343284
FMO2-MP2: Total energy	-95741.52397

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:-5:ACE )

Summations of interaction energy for fragment #1(A:-5: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.
-1.563	0.058	0.009	-0.809	-0.821	-0.003

Interaction energy analysis for fragmet #1(A:-5:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.023 / q_NPA : -0.024

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	-3	PHE	0	0.008	-0.002	3.821	0.461	1.688	-0.006	-0.594	-0.628	-0.002
4	A	-2	NME	0	0.021	0.025	5.416	0.114	0.114	0.000	0.000	0.000	0.000
5	A	4	ACE	0	0.007	-0.009	51.995	0.000	0.000	0.000	0.000	0.000	0.000
6	A	5	GLU	-1	-0.883	-0.932	50.577	-0.026	-0.026	0.000	0.000	0.000	0.000
7	A	6	GLN	0	-0.004	0.012	42.831	0.000	0.000	0.000	0.000	0.000	0.000
8	A	7	PRO	0	0.087	0.034	43.707	0.001	0.001	0.000	0.000	0.000	0.000
9	A	8	ALA	0	0.063	0.024	45.002	-0.001	-0.001	0.000	0.000	0.000	0.000
10	A	9	TYR	0	0.030	0.009	37.990	0.000	0.000	0.000	0.000	0.000	0.000
11	A	10	LEU	0	0.034	0.009	38.796	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	11	ARG	1	0.851	0.927	41.632	0.027	0.027	0.000	0.000	0.000	0.000
13	A	12	VAL	0	-0.016	-0.005	41.846	0.000	0.000	0.000	0.000	0.000	0.000
14	A	13	ALA	0	0.014	0.002	37.789	0.000	0.000	0.000	0.000	0.000	0.000
15	A	14	GLY	0	-0.008	-0.019	38.994	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	15	ASP	-1	-0.841	-0.898	40.969	-0.027	-0.027	0.000	0.000	0.000	0.000
17	A	16	LEU	0	-0.022	-0.021	38.637	0.000	0.000	0.000	0.000	0.000	0.000
18	A	17	ARG	1	0.857	0.913	35.372	0.050	0.050	0.000	0.000	0.000	0.000
19	A	18	LYS	1	0.943	0.979	37.700	0.030	0.030	0.000	0.000	0.000	0.000
20	A	19	LYS	1	0.962	0.982	40.127	0.025	0.025	0.000	0.000	0.000	0.000
21	A	20	ILE	0	-0.009	-0.010	33.636	0.001	0.001	0.000	0.000	0.000	0.000
22	A	21	VAL	0	-0.079	-0.038	35.847	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	22	ASP	-1	-0.940	-0.957	37.217	-0.030	-0.030	0.000	0.000	0.000	0.000
24	A	23	GLY	0	0.010	0.014	37.506	0.001	0.001	0.000	0.000	0.000	0.000
25	A	24	SER	0	-0.053	-0.043	38.577	0.003	0.003	0.000	0.000	0.000	0.000
26	A	25	LEU	0	-0.103	-0.036	36.928	0.002	0.002	0.000	0.000	0.000	0.000
27	A	26	PRO	0	0.053	0.024	35.567	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	27	PRO	0	0.060	0.015	30.018	0.001	0.001	0.000	0.000	0.000	0.000
29	A	28	HIS	0	-0.032	-0.032	26.710	0.006	0.006	0.000	0.000	0.000	0.000
30	A	29	THR	0	0.004	0.024	31.365	0.005	0.005	0.000	0.000	0.000	0.000
31	A	30	ARG	1	0.821	0.890	34.060	0.006	0.006	0.000	0.000	0.000	0.000
32	A	31	LEU	0	0.021	0.006	34.511	0.000	0.000	0.000	0.000	0.000	0.000
33	A	32	PRO	0	0.026	0.011	36.547	0.003	0.003	0.000	0.000	0.000	0.000
34	A	33	SER	0	0.006	-0.003	38.941	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	34	GLN	0	0.037	-0.001	38.232	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	35	ALA	0	0.008	0.001	41.005	0.000	0.000	0.000	0.000	0.000	0.000
37	A	36	ARG	1	0.952	0.983	43.108	0.015	0.015	0.000	0.000	0.000	0.000
38	A	37	ILE	0	0.011	0.007	39.476	0.000	0.000	0.000	0.000	0.000	0.000
39	A	38	ARG	1	0.884	0.925	43.775	0.015	0.015	0.000	0.000	0.000	0.000
40	A	39	GLU	-1	-0.923	-0.949	46.513	-0.013	-0.013	0.000	0.000	0.000	0.000
41	A	40	GLU	-1	-1.021	-1.018	45.726	-0.019	-0.019	0.000	0.000	0.000	0.000
42	A	41	TYR	0	-0.095	-0.068	44.111	0.000	0.000	0.000	0.000	0.000	0.000
43	A	42	GLY	0	0.021	0.036	48.539	0.000	0.000	0.000	0.000	0.000	0.000
44	A	43	VAL	0	-0.073	-0.026	45.135	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	44	SER	0	0.038	0.004	46.594	0.001	0.001	0.000	0.000	0.000	0.000
46	A	45	ASP	-1	-0.821	-0.928	42.803	-0.019	-0.019	0.000	0.000	0.000	0.000
47	A	46	THR	0	0.031	0.015	41.470	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	47	VAL	0	0.014	0.012	41.391	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	48	ALA	0	0.036	0.017	41.610	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	49	LEU	0	-0.014	-0.005	36.325	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	50	GLU	-1	-0.878	-0.977	36.999	-0.042	-0.042	0.000	0.000	0.000	0.000
52	A	51	ALA	0	-0.001	0.009	37.216	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	52	ARG	1	0.897	0.945	33.083	0.026	0.026	0.000	0.000	0.000	0.000
54	A	53	LYS	1	0.908	0.949	32.751	0.037	0.037	0.000	0.000	0.000	0.000
55	A	54	VAL	0	0.002	0.025	32.254	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	55	LEU	0	0.016	0.010	32.451	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	56	MET	0	-0.059	-0.019	28.951	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	57	ALA	0	0.002	0.010	27.881	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	58	GLU	-1	-0.807	-0.881	28.058	-0.065	-0.065	0.000	0.000	0.000	0.000
60	A	59	GLY	0	-0.001	0.014	26.482	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	60	LEU	0	-0.043	-0.021	27.205	0.000	0.000	0.000	0.000	0.000	0.000
62	A	61	VAL	0	-0.020	-0.006	29.623	0.005	0.005	0.000	0.000	0.000	0.000
63	A	62	GLU	-1	-0.799	-0.897	24.323	-0.053	-0.053	0.000	0.000	0.000	0.000
64	A	63	GLY	0	-0.010	0.002	26.947	0.006	0.006	0.000	0.000	0.000	0.000
65	A	64	ARG	1	0.820	0.899	26.167	0.024	0.024	0.000	0.000	0.000	0.000
66	A	65	SER	0	0.020	0.012	27.420	0.003	0.003	0.000	0.000	0.000	0.000
67	A	66	GLY	0	0.013	0.000	29.712	0.000	0.000	0.000	0.000	0.000	0.000
68	A	67	SER	0	0.008	0.010	30.887	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	68	GLY	0	-0.033	-0.008	32.754	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	69	THR	0	-0.019	-0.025	31.060	0.000	0.000	0.000	0.000	0.000	0.000
71	A	70	TYR	0	0.016	0.014	29.543	0.003	0.003	0.000	0.000	0.000	0.000
72	A	71	VAL	0	0.068	0.047	30.026	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	72	ARG	1	0.907	0.956	22.933	0.084	0.084	0.000	0.000	0.000	0.000
74	A	73	GLU	-1	-0.880	-0.930	26.631	-0.034	-0.034	0.000	0.000	0.000	0.000
75	A	74	ARG	1	0.880	0.941	25.402	0.066	0.066	0.000	0.000	0.000	0.000
76	A	75	PRO	0	0.045	0.027	21.971	0.006	0.006	0.000	0.000	0.000	0.000
77	A	76	VAL	0	-0.006	0.001	25.081	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	77	PRO	0	-0.023	-0.005	23.799	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	78	ARG	1	0.875	0.943	18.811	0.116	0.116	0.000	0.000	0.000	0.000
80	A	79	ARG	1	0.926	0.952	23.226	0.070	0.070	0.000	0.000	0.000	0.000
81	A	80	VAL	0	0.054	0.034	19.371	0.004	0.004	0.000	0.000	0.000	0.000
82	A	81	ALA	0	-0.046	-0.021	22.452	0.001	0.001	0.000	0.000	0.000	0.000
83	A	82	ARG	1	0.785	0.892	20.093	0.184	0.184	0.000	0.000	0.000	0.000
84	A	83	SER	0	-0.017	-0.028	25.790	0.013	0.013	0.000	0.000	0.000	0.000
85	A	84	GLY	0	0.065	0.038	27.102	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	85	TYR	0	-0.070	-0.024	29.479	0.004	0.004	0.000	0.000	0.000	0.000
87	A	86	ARG	1	0.928	0.967	29.515	0.058	0.058	0.000	0.000	0.000	0.000
88	A	87	PRO	0	-0.015	-0.006	27.069	0.003	0.003	0.000	0.000	0.000	0.000
89	A	88	ASP	-1	-0.888	-0.935	28.236	-0.062	-0.062	0.000	0.000	0.000	0.000
90	A	89	SER	0	-0.047	-0.056	28.845	0.005	0.005	0.000	0.000	0.000	0.000
91	A	90	GLY	0	0.042	0.039	27.841	0.001	0.001	0.000	0.000	0.000	0.000
92	A	91	ALA	0	-0.021	-0.010	25.654	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	92	THR	0	0.037	0.022	20.506	0.000	0.000	0.000	0.000	0.000	0.000
94	A	93	PRO	0	0.033	0.018	17.149	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	94	PHE	0	-0.012	0.004	16.372	-0.016	-0.016	0.000	0.000	0.000	0.000
96	A	95	ARG	1	0.850	0.941	18.693	0.082	0.082	0.000	0.000	0.000	0.000
97	A	96	GLN	0	-0.033	-0.014	19.851	0.020	0.020	0.000	0.000	0.000	0.000
98	A	97	GLU	-1	-0.759	-0.868	17.194	-0.236	-0.236	0.000	0.000	0.000	0.000
99	A	98	GLN	0	0.002	-0.002	20.094	0.000	0.000	0.000	0.000	0.000	0.000
100	A	99	ALA	0	0.022	-0.011	21.807	0.013	0.013	0.000	0.000	0.000	0.000
101	A	100	ASP	-1	-0.933	-0.974	24.615	-0.068	-0.068	0.000	0.000	0.000	0.000
102	A	101	GLY	0	0.079	0.042	25.159	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	102	ALA	0	-0.114	-0.048	27.012	0.006	0.006	0.000	0.000	0.000	0.000
104	A	103	VAL	0	-0.042	-0.009	20.699	0.004	0.004	0.000	0.000	0.000	0.000
105	A	104	ARG	1	0.941	0.959	22.265	0.024	0.024	0.000	0.000	0.000	0.000
106	A	105	GLY	0	0.042	0.011	18.220	0.001	0.001	0.000	0.000	0.000	0.000
107	A	106	THR	0	-0.081	-0.033	15.079	0.015	0.015	0.000	0.000	0.000	0.000
108	A	107	TRP	0	0.007	-0.029	12.688	-0.036	-0.036	0.000	0.000	0.000	0.000
109	A	108	GLU	-1	-0.943	-0.943	8.098	0.184	0.184	0.000	0.000	0.000	0.000
110	A	109	SER	0	-0.009	-0.032	10.428	-0.102	-0.102	0.000	0.000	0.000	0.000
111	A	110	HIS	0	-0.038	-0.004	9.721	0.099	0.099	0.000	0.000	0.000	0.000
112	A	111	SER	0	0.012	-0.014	11.575	-0.069	-0.069	0.000	0.000	0.000	0.000
113	A	112	GLU	-1	-0.918	-0.960	13.454	-0.100	-0.100	0.000	0.000	0.000	0.000
114	A	113	GLN	0	-0.015	-0.017	16.162	-0.023	-0.023	0.000	0.000	0.000	0.000
115	A	114	ALA	0	0.006	0.008	17.117	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	115	GLU	-1	-0.954	-0.973	19.243	-0.075	-0.075	0.000	0.000	0.000	0.000
117	A	116	ALA	0	-0.006	0.010	20.680	-0.020	-0.020	0.000	0.000	0.000	0.000
118	A	117	SER	0	0.050	0.020	19.852	0.019	0.019	0.000	0.000	0.000	0.000
119	A	118	GLY	0	0.046	0.009	21.946	0.006	0.006	0.000	0.000	0.000	0.000
120	A	119	ALA	0	0.022	0.011	21.451	0.004	0.004	0.000	0.000	0.000	0.000
121	A	120	ILE	0	0.007	0.001	18.890	0.003	0.003	0.000	0.000	0.000	0.000
122	A	121	ALA	0	-0.031	-0.010	22.399	0.009	0.009	0.000	0.000	0.000	0.000
123	A	122	GLU	-1	-0.939	-0.966	25.620	-0.118	-0.118	0.000	0.000	0.000	0.000
124	A	123	ARG	1	0.769	0.875	19.338	0.250	0.250	0.000	0.000	0.000	0.000
125	A	124	LEU	0	-0.062	-0.044	22.778	0.003	0.003	0.000	0.000	0.000	0.000
126	A	125	ASP	-1	-0.955	-0.958	26.750	-0.078	-0.078	0.000	0.000	0.000	0.000
127	A	126	ILE	0	-0.035	-0.003	25.360	0.008	0.008	0.000	0.000	0.000	0.000
128	A	127	ARG	1	0.944	0.960	29.225	0.060	0.060	0.000	0.000	0.000	0.000
129	A	128	PRO	0	0.040	-0.009	26.430	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	129	GLY	0	-0.035	-0.011	25.004	0.010	0.010	0.000	0.000	0.000	0.000
131	A	130	GLU	-1	-0.939	-0.964	25.933	-0.075	-0.075	0.000	0.000	0.000	0.000
132	A	131	ARG	1	0.917	0.952	21.172	0.072	0.072	0.000	0.000	0.000	0.000
133	A	132	VAL	0	0.001	0.001	19.830	0.003	0.003	0.000	0.000	0.000	0.000
134	A	133	MET	0	-0.038	-0.009	18.638	0.001	0.001	0.000	0.000	0.000	0.000
135	A	134	CYS	0	-0.036	-0.009	14.411	-0.036	-0.036	0.000	0.000	0.000	0.000
136	A	135	THR	0	0.033	0.020	14.000	0.026	0.026	0.000	0.000	0.000	0.000
137	A	136	LYS	1	0.891	0.967	8.529	0.790	0.790	0.000	0.000	0.000	0.000
138	A	137	TYR	0	-0.041	-0.043	10.858	0.068	0.068	0.000	0.000	0.000	0.000
139	A	138	VAL	0	-0.009	-0.002	5.848	-0.180	-0.180	0.000	0.000	0.000	0.000
140	A	139	PHE	0	0.020	0.001	9.299	0.142	0.142	0.000	0.000	0.000	0.000
141	A	140	ARG	1	0.886	0.911	8.247	-0.077	-0.077	0.000	0.000	0.000	0.000
142	A	141	ASP	-1	-0.847	-0.923	13.726	-0.078	-0.078	0.000	0.000	0.000	0.000
143	A	142	ALA	0	0.033	0.006	17.207	0.014	0.014	0.000	0.000	0.000	0.000
144	A	143	GLY	0	-0.014	-0.004	14.886	0.015	0.015	0.000	0.000	0.000	0.000
145	A	144	GLU	-1	-0.883	-0.937	13.426	-0.082	-0.082	0.000	0.000	0.000	0.000
146	A	145	VAL	0	-0.005	0.008	8.177	-0.008	-0.008	0.000	0.000	0.000	0.000
147	A	146	MET	0	-0.064	-0.026	11.389	-0.012	-0.012	0.000	0.000	0.000	0.000
148	A	147	MET	0	0.008	-0.001	12.385	0.011	0.011	0.000	0.000	0.000	0.000
149	A	148	LEU	0	-0.027	0.010	7.587	-0.047	-0.047	0.000	0.000	0.000	0.000
150	A	149	SER	0	0.025	0.014	11.052	0.111	0.111	0.000	0.000	0.000	0.000
151	A	150	THR	0	0.018	0.019	11.856	-0.118	-0.118	0.000	0.000	0.000	0.000
152	A	151	SER	0	-0.051	-0.067	13.653	0.051	0.051	0.000	0.000	0.000	0.000
153	A	152	TRP	0	0.009	-0.017	15.380	-0.007	-0.007	0.000	0.000	0.000	0.000
154	A	153	GLU	-1	-0.709	-0.834	19.422	-0.122	-0.122	0.000	0.000	0.000	0.000
155	A	154	PRO	0	0.065	0.037	22.603	0.003	0.003	0.000	0.000	0.000	0.000
156	A	155	LEU	0	0.005	0.002	23.120	0.009	0.009	0.000	0.000	0.000	0.000
157	A	156	ALA	0	-0.022	-0.005	26.270	0.009	0.009	0.000	0.000	0.000	0.000
158	A	157	VAL	0	-0.058	-0.026	27.912	0.006	0.006	0.000	0.000	0.000	0.000
159	A	158	THR	0	0.072	0.042	24.333	0.008	0.008	0.000	0.000	0.000	0.000
160	A	159	GLY	0	0.017	0.010	27.123	0.005	0.005	0.000	0.000	0.000	0.000
161	A	160	ARG	1	0.851	0.899	28.036	0.039	0.039	0.000	0.000	0.000	0.000
162	A	161	THR	0	-0.004	-0.003	28.116	0.004	0.004	0.000	0.000	0.000	0.000
163	A	162	PRO	0	0.009	-0.021	27.851	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	163	VAL	0	0.025	0.033	25.415	0.001	0.001	0.000	0.000	0.000	0.000
165	A	164	MET	0	-0.030	0.030	23.783	-0.008	-0.008	0.000	0.000	0.000	0.000
166	A	165	LEU	0	0.009	-0.001	19.355	-0.013	-0.013	0.000	0.000	0.000	0.000
167	A	166	PRO	0	0.000	-0.006	18.293	0.011	0.011	0.000	0.000	0.000	0.000
168	A	167	GLU	-1	-0.773	-0.884	15.885	-0.119	-0.119	0.000	0.000	0.000	0.000
169	A	168	GLU	-1	-0.913	-0.959	19.009	0.004	0.004	0.000	0.000	0.000	0.000
170	A	169	GLY	0	-0.001	0.005	21.829	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	170	PRO	0	-0.049	-0.039	25.508	0.000	0.000	0.000	0.000	0.000	0.000
172	A	171	VAL	0	0.018	0.014	26.317	0.001	0.001	0.000	0.000	0.000	0.000
173	A	172	GLY	0	0.036	0.029	22.642	-0.010	-0.010	0.000	0.000	0.000	0.000
174	A	173	GLY	0	-0.003	-0.005	19.955	0.007	0.007	0.000	0.000	0.000	0.000
175	A	174	MET	0	-0.058	-0.039	20.953	0.000	0.000	0.000	0.000	0.000	0.000
176	A	175	GLY	0	0.003	0.007	21.603	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	176	VAL	0	0.015	-0.001	21.585	0.011	0.011	0.000	0.000	0.000	0.000
178	A	177	VAL	0	0.003	-0.002	24.092	0.009	0.009	0.000	0.000	0.000	0.000
179	A	178	GLU	-1	-0.904	-0.965	26.740	-0.052	-0.052	0.000	0.000	0.000	0.000
180	A	179	ARG	1	0.756	0.845	22.360	0.118	0.118	0.000	0.000	0.000	0.000
181	A	180	MET	0	-0.003	-0.001	25.214	0.008	0.008	0.000	0.000	0.000	0.000
182	A	181	ALA	0	0.006	0.007	28.972	0.006	0.006	0.000	0.000	0.000	0.000
183	A	182	ALA	0	-0.033	-0.010	29.980	0.005	0.005	0.000	0.000	0.000	0.000
184	A	183	ILE	0	-0.077	-0.039	29.037	0.004	0.004	0.000	0.000	0.000	0.000
185	A	184	ASP	-1	-0.927	-0.952	32.628	-0.043	-0.043	0.000	0.000	0.000	0.000
186	A	185	VAL	0	-0.057	-0.021	31.069	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	186	ILE	0	-0.019	-0.028	32.239	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	187	VAL	0	-0.038	-0.019	28.346	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	188	ASP	-1	-0.873	-0.923	31.676	-0.071	-0.071	0.000	0.000	0.000	0.000
190	A	189	ASN	0	-0.090	-0.054	32.212	0.002	0.002	0.000	0.000	0.000	0.000
191	A	190	VAL	0	-0.008	-0.009	25.953	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	191	THR	0	0.010	0.019	27.427	0.006	0.006	0.000	0.000	0.000	0.000
193	A	192	GLU	-1	-0.802	-0.894	24.563	-0.175	-0.175	0.000	0.000	0.000	0.000
194	A	193	GLU	-1	-0.943	-0.954	24.630	-0.141	-0.141	0.000	0.000	0.000	0.000
195	A	194	VAL	0	-0.017	-0.009	22.360	-0.021	-0.021	0.000	0.000	0.000	0.000
196	A	195	GLY	0	0.026	0.019	21.957	0.018	0.018	0.000	0.000	0.000	0.000
197	A	196	ALA	0	-0.035	-0.029	20.012	-0.015	-0.015	0.000	0.000	0.000	0.000
198	A	197	ARG	1	0.799	0.889	13.287	0.534	0.534	0.000	0.000	0.000	0.000
199	A	198	PRO	0	0.026	0.012	16.332	-0.016	-0.016	0.000	0.000	0.000	0.000
200	A	199	GLY	0	0.011	0.008	12.408	-0.022	-0.022	0.000	0.000	0.000	0.000
201	A	200	LEU	0	0.005	-0.006	9.881	0.080	0.080	0.000	0.000	0.000	0.000
202	A	201	ALA	0	0.006	-0.003	8.307	-0.101	-0.101	0.000	0.000	0.000	0.000
203	A	202	GLU	-1	-0.878	-0.944	4.711	-1.821	-1.711	0.000	-0.026	-0.084	0.000
204	A	203	GLU	-1	-0.698	-0.827	4.810	-1.725	-1.790	0.000	-0.019	0.084	0.000
205	A	204	LEU	0	-0.066	-0.028	7.433	0.096	0.096	0.000	0.000	0.000	0.000
206	A	205	LEU	0	-0.032	-0.018	4.293	0.177	0.261	0.000	-0.013	-0.070	0.000
207	A	206	THR	0	-0.026	-0.011	3.956	-0.242	-0.040	0.015	-0.154	-0.063	-0.001
208	A	207	LEU	0	-0.058	-0.046	5.280	0.373	0.436	0.000	-0.003	-0.060	0.000
209	A	208	GLY	0	-0.020	0.009	8.193	0.155	0.155	0.000	0.000	0.000	0.000
210	A	209	GLY	0	-0.028	-0.003	9.921	0.072	0.072	0.000	0.000	0.000	0.000
211	A	210	VAL	0	-0.036	-0.024	10.960	0.008	0.008	0.000	0.000	0.000	0.000
212	A	211	PRO	0	0.045	-0.001	12.124	-0.046	-0.046	0.000	0.000	0.000	0.000
213	A	212	GLY	0	-0.004	0.001	13.509	0.038	0.038	0.000	0.000	0.000	0.000
214	A	213	HIS	0	0.000	0.004	13.940	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	214	VAL	0	-0.002	0.006	15.134	-0.045	-0.045	0.000	0.000	0.000	0.000
216	A	215	VAL	0	-0.014	-0.002	12.831	0.002	0.002	0.000	0.000	0.000	0.000
217	A	216	LEU	0	-0.035	-0.030	16.279	0.032	0.032	0.000	0.000	0.000	0.000
218	A	217	VAL	0	-0.014	-0.022	16.068	-0.044	-0.044	0.000	0.000	0.000	0.000
219	A	218	ILE	0	-0.006	-0.005	18.244	0.036	0.036	0.000	0.000	0.000	0.000
220	A	219	GLN	0	0.038	0.026	19.362	-0.014	-0.014	0.000	0.000	0.000	0.000
221	A	220	ARG	1	0.788	0.895	19.347	0.230	0.230	0.000	0.000	0.000	0.000
222	A	221	THR	0	0.035	0.021	22.501	-0.019	-0.019	0.000	0.000	0.000	0.000
223	A	222	TYR	0	0.015	0.006	22.902	0.010	0.010	0.000	0.000	0.000	0.000
224	A	223	PHE	0	-0.002	-0.009	27.053	0.000	0.000	0.000	0.000	0.000	0.000
225	A	224	ALA	0	0.053	0.025	30.608	0.003	0.003	0.000	0.000	0.000	0.000
226	A	225	SER	0	-0.025	-0.020	33.065	0.003	0.003	0.000	0.000	0.000	0.000
227	A	226	GLY	0	-0.031	-0.011	35.233	0.002	0.002	0.000	0.000	0.000	0.000
228	A	227	ARG	1	0.950	0.988	31.504	0.074	0.074	0.000	0.000	0.000	0.000
229	A	228	PRO	0	0.043	0.033	27.726	0.000	0.000	0.000	0.000	0.000	0.000
230	A	229	VAL	0	-0.042	-0.032	26.932	0.004	0.004	0.000	0.000	0.000	0.000
231	A	230	GLU	-1	-0.768	-0.835	20.145	-0.211	-0.211	0.000	0.000	0.000	0.000
232	A	231	THR	0	0.039	0.027	20.758	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	232	ALA	0	-0.005	-0.010	17.560	-0.018	-0.018	0.000	0.000	0.000	0.000
234	A	233	ASP	-1	-0.859	-0.900	15.344	-0.327	-0.327	0.000	0.000	0.000	0.000
235	A	234	VAL	0	-0.048	-0.025	15.018	-0.066	-0.066	0.000	0.000	0.000	0.000
236	A	235	VAL	0	-0.007	-0.006	12.342	0.041	0.041	0.000	0.000	0.000	0.000
237	A	236	VAL	0	0.019	0.009	13.723	-0.021	-0.021	0.000	0.000	0.000	0.000
238	A	237	PRO	0	0.020	0.017	13.539	0.005	0.005	0.000	0.000	0.000	0.000
239	A	238	ALA	0	0.018	-0.006	15.740	0.037	0.037	0.000	0.000	0.000	0.000
240	A	239	ASP	-1	-0.965	-0.980	17.499	-0.159	-0.159	0.000	0.000	0.000	0.000
241	A	240	ARG	1	0.900	0.963	13.275	0.230	0.230	0.000	0.000	0.000	0.000
242	A	241	TYR	0	-0.004	-0.002	16.858	0.015	0.015	0.000	0.000	0.000	0.000
243	A	242	ARG	1	0.938	0.964	20.946	0.105	0.105	0.000	0.000	0.000	0.000
244	A	243	VAL	0	0.037	0.030	21.520	0.001	0.001	0.000	0.000	0.000	0.000
245	A	244	ALA	0	-0.076	-0.031	24.067	0.011	0.011	0.000	0.000	0.000	0.000
246	A	245	TYR	0	0.057	0.003	25.158	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	246	HIS	0	-0.015	-0.010	29.797	0.004	0.004	0.000	0.000	0.000	0.000
248	A	247	LEU	0	-0.003	-0.004	32.477	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	248	PRO	0	-0.022	-0.010	35.755	0.004	0.004	0.000	0.000	0.000	0.000
250	A	249	VAL	0	-0.011	-0.010	39.355	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	250	LYS	0	0.031	0.028	42.158	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-5:ACE )