FMO DATABASE

FMODB ID: JM8N9

Calculation Name: 1THT-A-Xray315

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1THT

Chain ID: A

ChEMBL ID:

UniProt ID: P05521

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	297
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4396695.50296
FMO2-HF: Nuclear repulsion	4280094.373542
FMO2-HF: Total energy	-116601.129418
FMO2-MP2: Total energy	-116941.976168

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:3:ACE )

Summations of interaction energy for fragment #1(A:3: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.
0.663	1.384	-0.004	-0.287	-0.43	0.001

Interaction energy analysis for fragmet #1(A:3:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.012 / q_NPA : -0.017

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	5	CYS	0	0.021	0.022	3.800	1.344	2.011	-0.004	-0.266	-0.397	0.001
4	A	6	LYS	1	0.941	0.954	4.031	-1.388	-1.334	0.000	-0.021	-0.033	0.000
5	A	7	THR	0	-0.017	0.005	7.685	0.174	0.174	0.000	0.000	0.000	0.000
6	A	8	ILE	0	-0.018	-0.013	8.741	-0.090	-0.090	0.000	0.000	0.000	0.000
7	A	9	ALA	0	0.067	0.030	11.000	0.006	0.006	0.000	0.000	0.000	0.000
8	A	10	HIS	1	0.784	0.880	12.996	0.172	0.172	0.000	0.000	0.000	0.000
9	A	11	VAL	0	0.076	0.045	16.341	-0.019	-0.019	0.000	0.000	0.000	0.000
10	A	12	LEU	0	-0.014	0.008	19.178	0.016	0.016	0.000	0.000	0.000	0.000
11	A	13	ARG	1	0.834	0.898	22.491	0.055	0.055	0.000	0.000	0.000	0.000
12	A	14	VAL	0	0.066	0.037	25.360	0.006	0.006	0.000	0.000	0.000	0.000
13	A	15	ASN	0	-0.014	-0.026	28.708	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	16	ASN	0	-0.053	-0.022	31.616	0.002	0.002	0.000	0.000	0.000	0.000
15	A	17	GLY	0	-0.030	-0.019	30.126	0.001	0.001	0.000	0.000	0.000	0.000
16	A	18	GLN	0	-0.007	0.003	28.725	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	19	GLU	-1	-0.827	-0.908	22.427	-0.084	-0.084	0.000	0.000	0.000	0.000
18	A	20	LEU	0	-0.022	-0.011	22.818	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	21	HIS	0	-0.029	-0.019	18.030	0.008	0.008	0.000	0.000	0.000	0.000
20	A	22	VAL	0	-0.018	-0.011	17.950	0.002	0.002	0.000	0.000	0.000	0.000
21	A	23	TRP	0	0.031	0.003	13.648	-0.035	-0.035	0.000	0.000	0.000	0.000
22	A	24	GLU	-1	-0.822	-0.894	13.980	-0.094	-0.094	0.000	0.000	0.000	0.000
23	A	25	THR	0	-0.057	-0.029	12.667	-0.093	-0.093	0.000	0.000	0.000	0.000
24	A	26	PRO	0	0.011	0.012	11.671	0.042	0.042	0.000	0.000	0.000	0.000
25	A	27	PRO	0	0.027	0.012	14.637	-0.036	-0.036	0.000	0.000	0.000	0.000
26	A	28	LYS	1	0.847	0.920	12.592	0.324	0.324	0.000	0.000	0.000	0.000
27	A	29	GLU	-1	-0.933	-0.968	12.342	0.097	0.097	0.000	0.000	0.000	0.000
28	A	30	ASN	0	-0.054	-0.025	16.176	0.022	0.022	0.000	0.000	0.000	0.000
29	A	31	VAL	0	0.009	0.037	18.934	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	32	PRO	0	-0.052	-0.053	21.499	0.008	0.008	0.000	0.000	0.000	0.000
31	A	33	PHE	0	-0.005	0.007	23.727	-0.008	-0.008	0.000	0.000	0.000	0.000
32	A	34	LYS	1	0.881	0.955	23.630	0.067	0.067	0.000	0.000	0.000	0.000
33	A	35	ASN	0	-0.007	-0.001	25.003	0.004	0.004	0.000	0.000	0.000	0.000
34	A	36	ASN	0	-0.008	0.006	26.814	0.003	0.003	0.000	0.000	0.000	0.000
35	A	37	THR	0	0.015	0.019	21.653	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	38	ILE	0	-0.038	-0.021	22.210	0.001	0.001	0.000	0.000	0.000	0.000
37	A	39	LEU	0	0.031	0.019	22.116	-0.012	-0.012	0.000	0.000	0.000	0.000
38	A	40	ILE	0	-0.024	-0.016	20.701	0.002	0.002	0.000	0.000	0.000	0.000
39	A	41	ALA	0	0.029	0.011	23.083	-0.009	-0.009	0.000	0.000	0.000	0.000
40	A	42	SER	0	-0.041	-0.035	21.293	-0.009	-0.009	0.000	0.000	0.000	0.000
41	A	43	GLY	0	0.062	0.039	23.240	-0.011	-0.011	0.000	0.000	0.000	0.000
42	A	44	PHE	0	0.000	-0.003	25.374	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	45	ALA	0	0.022	0.024	23.610	0.004	0.004	0.000	0.000	0.000	0.000
44	A	46	ARG	1	0.896	0.936	23.108	0.116	0.116	0.000	0.000	0.000	0.000
45	A	47	ARG	1	0.816	0.874	23.171	0.105	0.105	0.000	0.000	0.000	0.000
46	A	48	MET	0	-0.011	0.013	23.689	0.002	0.002	0.000	0.000	0.000	0.000
47	A	49	ASP	-1	-0.882	-0.952	17.372	-0.390	-0.390	0.000	0.000	0.000	0.000
48	A	50	HIS	0	-0.059	-0.034	18.663	-0.030	-0.030	0.000	0.000	0.000	0.000
49	A	51	PHE	0	0.039	0.004	19.762	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	52	ALA	0	0.020	0.018	15.135	0.001	0.001	0.000	0.000	0.000	0.000
51	A	53	GLY	0	0.034	0.006	16.503	-0.016	-0.016	0.000	0.000	0.000	0.000
52	A	54	LEU	0	0.016	0.014	18.418	0.018	0.018	0.000	0.000	0.000	0.000
53	A	55	ALA	0	0.023	0.010	16.419	0.017	0.017	0.000	0.000	0.000	0.000
54	A	56	GLU	-1	-0.902	-0.956	13.074	-0.413	-0.413	0.000	0.000	0.000	0.000
55	A	57	TYR	0	-0.021	-0.043	16.657	0.024	0.024	0.000	0.000	0.000	0.000
56	A	58	LEU	0	-0.003	0.028	19.902	0.023	0.023	0.000	0.000	0.000	0.000
57	A	59	SER	0	0.011	0.002	15.644	0.005	0.005	0.000	0.000	0.000	0.000
58	A	60	THR	0	-0.057	-0.027	16.418	0.029	0.029	0.000	0.000	0.000	0.000
59	A	61	ASN	0	-0.020	-0.035	18.068	0.037	0.037	0.000	0.000	0.000	0.000
60	A	62	GLY	0	0.018	0.009	19.766	0.015	0.015	0.000	0.000	0.000	0.000
61	A	63	PHE	0	-0.017	-0.018	20.684	0.009	0.009	0.000	0.000	0.000	0.000
62	A	64	HIS	0	-0.031	-0.019	16.245	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	65	VAL	0	-0.023	-0.016	17.561	0.008	0.008	0.000	0.000	0.000	0.000
64	A	66	PHE	0	0.047	0.024	17.305	-0.024	-0.024	0.000	0.000	0.000	0.000
65	A	67	ARG	1	0.813	0.906	14.457	0.374	0.374	0.000	0.000	0.000	0.000
66	A	68	TYR	0	0.024	0.016	19.248	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	69	ASP	-1	-0.824	-0.909	21.527	-0.163	-0.163	0.000	0.000	0.000	0.000
68	A	70	SER	0	-0.041	-0.044	23.351	0.013	0.013	0.000	0.000	0.000	0.000
69	A	71	LEU	0	0.013	0.014	25.749	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	72	HIS	1	0.888	0.957	23.105	0.112	0.112	0.000	0.000	0.000	0.000
71	A	73	HIS	0	-0.030	-0.027	27.960	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	74	VAL	0	-0.040	-0.020	25.531	0.007	0.007	0.000	0.000	0.000	0.000
73	A	75	NME	0	0.043	0.048	23.261	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	82	ACE	0	-0.026	-0.025	35.190	0.001	0.001	0.000	0.000	0.000	0.000
75	A	83	GLU	-1	-0.899	-0.928	32.102	-0.090	-0.090	0.000	0.000	0.000	0.000
76	A	84	PHE	0	-0.045	-0.049	31.014	0.003	0.003	0.000	0.000	0.000	0.000
77	A	85	THR	0	0.041	0.031	33.626	0.002	0.002	0.000	0.000	0.000	0.000
78	A	86	MET	0	0.034	0.018	34.700	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	87	THR	0	-0.032	-0.022	35.256	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	88	THR	0	-0.001	0.004	30.953	0.001	0.001	0.000	0.000	0.000	0.000
81	A	89	GLY	0	0.026	0.023	30.544	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	90	LYS	1	0.999	1.000	30.817	0.045	0.045	0.000	0.000	0.000	0.000
83	A	91	ASN	0	-0.013	-0.017	32.444	0.003	0.003	0.000	0.000	0.000	0.000
84	A	92	SER	0	-0.020	0.002	27.022	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	93	LEU	0	0.022	0.020	27.714	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	94	CYS	0	-0.009	-0.005	28.840	0.003	0.003	0.000	0.000	0.000	0.000
87	A	95	THR	0	0.000	-0.004	26.497	0.005	0.005	0.000	0.000	0.000	0.000
88	A	96	VAL	0	-0.025	-0.031	22.813	0.002	0.002	0.000	0.000	0.000	0.000
89	A	97	TYR	0	-0.005	-0.014	25.453	0.003	0.003	0.000	0.000	0.000	0.000
90	A	98	HIS	0	0.050	0.016	27.873	0.006	0.006	0.000	0.000	0.000	0.000
91	A	99	TRP	0	-0.001	0.002	18.537	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	100	LEU	0	-0.038	-0.030	21.606	0.005	0.005	0.000	0.000	0.000	0.000
93	A	101	GLN	0	0.023	0.021	24.920	0.007	0.007	0.000	0.000	0.000	0.000
94	A	102	THR	0	-0.064	-0.021	27.257	0.006	0.006	0.000	0.000	0.000	0.000
95	A	103	LYS	1	0.852	0.950	18.905	0.053	0.053	0.000	0.000	0.000	0.000
96	A	104	GLY	0	-0.007	-0.010	24.312	0.005	0.005	0.000	0.000	0.000	0.000
97	A	105	THR	0	-0.104	-0.062	23.931	0.000	0.000	0.000	0.000	0.000	0.000
98	A	106	GLN	0	0.070	0.027	26.167	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	107	ASN	0	-0.023	0.020	28.174	0.002	0.002	0.000	0.000	0.000	0.000
100	A	108	ILE	0	0.021	0.006	25.985	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	109	GLY	0	0.045	0.049	27.045	0.005	0.005	0.000	0.000	0.000	0.000
102	A	110	LEU	0	-0.032	-0.025	26.991	-0.009	-0.009	0.000	0.000	0.000	0.000
103	A	111	ILE	0	0.019	0.017	24.866	0.003	0.003	0.000	0.000	0.000	0.000
104	A	112	ALA	0	-0.010	-0.021	27.324	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	113	ALA	0	0.028	0.007	29.204	0.005	0.005	0.000	0.000	0.000	0.000
106	A	114	SER	0	0.046	0.035	30.764	0.001	0.001	0.000	0.000	0.000	0.000
107	A	115	LEU	0	0.066	0.017	33.071	0.004	0.004	0.000	0.000	0.000	0.000
108	A	116	SER	0	-0.018	-0.007	29.712	0.001	0.001	0.000	0.000	0.000	0.000
109	A	117	ALA	0	-0.010	0.013	31.660	0.002	0.002	0.000	0.000	0.000	0.000
110	A	118	ARG	1	0.860	0.938	33.690	0.055	0.055	0.000	0.000	0.000	0.000
111	A	119	VAL	0	-0.018	-0.003	32.260	0.004	0.004	0.000	0.000	0.000	0.000
112	A	120	ALA	0	0.008	0.000	32.200	0.003	0.003	0.000	0.000	0.000	0.000
113	A	121	TYR	0	-0.016	-0.032	34.011	0.003	0.003	0.000	0.000	0.000	0.000
114	A	122	GLU	-1	-0.851	-0.919	37.250	-0.043	-0.043	0.000	0.000	0.000	0.000
115	A	123	VAL	0	0.008	0.003	33.934	0.003	0.003	0.000	0.000	0.000	0.000
116	A	124	ILE	0	0.006	0.012	35.755	0.001	0.001	0.000	0.000	0.000	0.000
117	A	125	SER	0	-0.020	0.001	37.642	0.002	0.002	0.000	0.000	0.000	0.000
118	A	126	ASP	-1	-0.968	-0.973	38.065	-0.037	-0.037	0.000	0.000	0.000	0.000
119	A	127	LEU	0	-0.111	-0.062	32.025	0.000	0.000	0.000	0.000	0.000	0.000
120	A	128	GLU	-1	-0.927	-0.941	34.403	-0.028	-0.028	0.000	0.000	0.000	0.000
121	A	129	LEU	0	-0.037	-0.005	30.366	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	130	SER	0	-0.030	-0.042	30.917	0.004	0.004	0.000	0.000	0.000	0.000
123	A	131	PHE	0	-0.005	-0.014	28.012	0.000	0.000	0.000	0.000	0.000	0.000
124	A	132	LEU	0	0.001	0.018	31.624	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	133	ILE	0	0.009	0.015	29.358	0.002	0.002	0.000	0.000	0.000	0.000
126	A	134	THR	0	-0.033	-0.025	31.146	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	135	ALA	0	0.030	0.006	30.951	0.002	0.002	0.000	0.000	0.000	0.000
128	A	136	VAL	0	-0.016	-0.023	32.888	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	137	GLY	0	-0.003	-0.008	35.251	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	138	VAL	0	-0.019	-0.003	36.080	0.004	0.004	0.000	0.000	0.000	0.000
131	A	139	VAL	0	0.060	0.024	38.615	0.000	0.000	0.000	0.000	0.000	0.000
132	A	140	ASN	0	-0.007	-0.008	41.561	0.002	0.002	0.000	0.000	0.000	0.000
133	A	141	LEU	0	0.020	-0.001	38.750	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	142	ARG	1	0.891	0.950	42.163	0.038	0.038	0.000	0.000	0.000	0.000
135	A	143	ASP	-1	-0.779	-0.894	45.256	-0.048	-0.048	0.000	0.000	0.000	0.000
136	A	144	THR	0	-0.013	-0.017	38.974	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	145	LEU	0	-0.036	-0.039	39.162	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	146	GLU	-1	-0.910	-0.945	42.082	-0.044	-0.044	0.000	0.000	0.000	0.000
139	A	147	LYS	1	0.813	0.916	43.345	0.050	0.050	0.000	0.000	0.000	0.000
140	A	148	ALA	0	-0.080	-0.025	39.117	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	149	LEU	0	-0.069	-0.034	39.499	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	150	GLY	0	-0.025	0.005	42.689	0.002	0.002	0.000	0.000	0.000	0.000
143	A	151	PHE	0	-0.007	-0.020	45.980	0.003	0.003	0.000	0.000	0.000	0.000
144	A	152	ASP	-1	-0.756	-0.875	46.501	-0.043	-0.043	0.000	0.000	0.000	0.000
145	A	153	TYR	0	0.013	-0.010	44.759	0.002	0.002	0.000	0.000	0.000	0.000
146	A	154	LEU	0	-0.017	-0.005	44.259	0.001	0.001	0.000	0.000	0.000	0.000
147	A	155	SER	0	-0.108	-0.044	48.128	0.002	0.002	0.000	0.000	0.000	0.000
148	A	156	LEU	0	-0.025	-0.007	49.239	0.002	0.002	0.000	0.000	0.000	0.000
149	A	157	PRO	0	0.014	0.008	51.427	0.000	0.000	0.000	0.000	0.000	0.000
150	A	158	ILE	0	-0.029	-0.023	46.456	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	159	ASP	-1	-0.926	-0.972	48.936	-0.032	-0.032	0.000	0.000	0.000	0.000
152	A	160	GLU	-1	-0.960	-0.968	51.266	-0.031	-0.031	0.000	0.000	0.000	0.000
153	A	161	LEU	0	-0.058	-0.021	45.435	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	162	PRO	0	0.007	0.000	44.528	0.000	0.000	0.000	0.000	0.000	0.000
155	A	163	ASN	0	-0.018	-0.009	42.218	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	164	ASP	-1	-0.954	-0.972	38.257	-0.065	-0.065	0.000	0.000	0.000	0.000
157	A	165	LEU	0	0.019	0.021	39.074	0.002	0.002	0.000	0.000	0.000	0.000
158	A	166	ASP	-1	-0.901	-0.961	35.412	-0.088	-0.088	0.000	0.000	0.000	0.000
159	A	167	PHE	0	0.020	0.023	34.116	0.001	0.001	0.000	0.000	0.000	0.000
160	A	168	GLU	-1	-0.828	-0.934	30.853	-0.117	-0.117	0.000	0.000	0.000	0.000
161	A	169	GLY	0	0.020	0.026	29.058	0.000	0.000	0.000	0.000	0.000	0.000
162	A	170	HIS	1	0.712	0.842	25.616	0.119	0.119	0.000	0.000	0.000	0.000
163	A	171	LYS	1	0.997	1.025	30.695	0.080	0.080	0.000	0.000	0.000	0.000
164	A	172	LEU	0	-0.026	-0.019	33.722	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	173	GLY	0	0.087	0.043	36.279	0.003	0.003	0.000	0.000	0.000	0.000
166	A	174	SER	0	-0.027	-0.045	38.670	0.000	0.000	0.000	0.000	0.000	0.000
167	A	175	GLU	-1	-0.865	-0.936	41.924	-0.039	-0.039	0.000	0.000	0.000	0.000
168	A	176	VAL	0	-0.005	-0.003	38.227	0.001	0.001	0.000	0.000	0.000	0.000
169	A	177	PHE	0	0.022	0.003	36.675	0.000	0.000	0.000	0.000	0.000	0.000
170	A	178	VAL	0	0.020	0.014	40.126	0.000	0.000	0.000	0.000	0.000	0.000
171	A	179	ARG	1	0.925	0.972	43.692	0.039	0.039	0.000	0.000	0.000	0.000
172	A	180	ASP	-1	-0.830	-0.924	39.585	-0.049	-0.049	0.000	0.000	0.000	0.000
173	A	181	CYS	0	-0.029	-0.014	41.814	0.000	0.000	0.000	0.000	0.000	0.000
174	A	182	PHE	0	0.018	0.019	43.365	0.001	0.001	0.000	0.000	0.000	0.000
175	A	183	GLU	-1	-0.931	-0.966	45.164	-0.034	-0.034	0.000	0.000	0.000	0.000
176	A	184	HIS	1	0.765	0.879	42.166	0.042	0.042	0.000	0.000	0.000	0.000
177	A	185	HIS	0	0.009	0.027	43.611	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	186	TRP	0	-0.026	-0.035	37.032	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	187	ASP	-1	-0.924	-0.975	42.830	-0.042	-0.042	0.000	0.000	0.000	0.000
180	A	188	THR	0	0.035	0.030	45.046	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	189	LEU	0	0.027	0.004	45.328	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	190	ASP	-1	-0.892	-0.953	46.536	-0.034	-0.034	0.000	0.000	0.000	0.000
183	A	191	SER	0	0.000	0.007	44.809	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	192	THR	0	-0.035	-0.022	41.443	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	193	LEU	0	-0.013	-0.001	43.775	0.000	0.000	0.000	0.000	0.000	0.000
186	A	194	ASP	-1	-0.948	-0.978	46.355	-0.032	-0.032	0.000	0.000	0.000	0.000
187	A	195	LYS	1	0.838	0.932	41.712	0.040	0.040	0.000	0.000	0.000	0.000
188	A	196	VAL	0	0.001	-0.007	40.944	0.000	0.000	0.000	0.000	0.000	0.000
189	A	197	ALA	0	-0.022	-0.001	43.014	0.001	0.001	0.000	0.000	0.000	0.000
190	A	198	ASN	0	-0.084	-0.037	45.609	0.002	0.002	0.000	0.000	0.000	0.000
191	A	199	THR	0	0.027	0.000	39.857	0.000	0.000	0.000	0.000	0.000	0.000
192	A	200	SER	0	-0.013	-0.025	41.023	0.001	0.001	0.000	0.000	0.000	0.000
193	A	201	VAL	0	-0.054	0.000	35.145	0.000	0.000	0.000	0.000	0.000	0.000
194	A	202	PRO	0	0.026	0.022	36.175	0.000	0.000	0.000	0.000	0.000	0.000
195	A	203	LEU	0	0.006	-0.006	35.783	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	204	ILE	0	-0.024	-0.006	34.555	0.002	0.002	0.000	0.000	0.000	0.000
197	A	205	ALA	0	0.005	-0.001	35.163	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	206	PHE	0	0.023	0.002	31.891	0.002	0.002	0.000	0.000	0.000	0.000
199	A	207	THR	0	0.002	-0.013	36.068	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	208	ALA	0	-0.012	-0.002	36.106	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	209	ASN	0	-0.054	-0.035	37.799	0.004	0.004	0.000	0.000	0.000	0.000
202	A	210	ASN	0	-0.015	-0.001	40.128	0.001	0.001	0.000	0.000	0.000	0.000
203	A	211	ASP	-1	-0.784	-0.904	38.118	-0.074	-0.074	0.000	0.000	0.000	0.000
204	A	212	ASP	-1	-0.914	-0.954	40.601	-0.055	-0.055	0.000	0.000	0.000	0.000
205	A	213	TRP	0	-0.015	-0.028	35.995	0.000	0.000	0.000	0.000	0.000	0.000
206	A	214	VAL	0	-0.029	0.017	38.363	0.001	0.001	0.000	0.000	0.000	0.000
207	A	215	LYS	1	0.904	0.959	41.655	0.043	0.043	0.000	0.000	0.000	0.000
208	A	216	GLN	0	0.051	0.008	42.803	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	217	GLU	-1	-0.931	-0.967	44.606	-0.038	-0.038	0.000	0.000	0.000	0.000
210	A	218	GLU	-1	-0.816	-0.903	45.335	-0.043	-0.043	0.000	0.000	0.000	0.000
211	A	219	VAL	0	-0.023	-0.009	40.705	0.000	0.000	0.000	0.000	0.000	0.000
212	A	220	TYR	0	-0.011	-0.015	43.606	0.001	0.001	0.000	0.000	0.000	0.000
213	A	221	ASP	-1	-0.873	-0.938	46.084	-0.035	-0.035	0.000	0.000	0.000	0.000
214	A	222	MET	0	0.022	0.027	39.973	0.001	0.001	0.000	0.000	0.000	0.000
215	A	223	LEU	0	0.007	-0.015	40.644	0.001	0.001	0.000	0.000	0.000	0.000
216	A	224	ALA	0	-0.055	-0.022	44.514	0.002	0.002	0.000	0.000	0.000	0.000
217	A	225	HIS	0	-0.036	-0.033	46.891	0.003	0.003	0.000	0.000	0.000	0.000
218	A	226	ILE	0	-0.061	-0.012	41.613	0.001	0.001	0.000	0.000	0.000	0.000
219	A	227	ARG	1	0.954	0.968	45.799	0.029	0.029	0.000	0.000	0.000	0.000
220	A	228	THR	0	-0.008	0.000	43.357	0.001	0.001	0.000	0.000	0.000	0.000
221	A	229	GLY	0	-0.034	-0.015	46.510	0.001	0.001	0.000	0.000	0.000	0.000
222	A	230	HIS	0	-0.030	-0.002	40.340	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	231	CYS	0	-0.001	0.006	40.264	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	232	LYS	1	0.936	0.971	39.353	0.047	0.047	0.000	0.000	0.000	0.000
225	A	233	LEU	0	0.006	0.020	39.490	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	234	TYR	0	-0.080	-0.076	36.958	0.003	0.003	0.000	0.000	0.000	0.000
227	A	235	SER	0	-0.015	-0.009	38.306	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	236	LEU	0	-0.014	0.003	32.600	0.000	0.000	0.000	0.000	0.000	0.000
229	A	237	LEU	0	0.018	-0.011	34.880	0.003	0.003	0.000	0.000	0.000	0.000
230	A	238	GLY	0	-0.029	-0.019	36.469	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	239	SER	0	0.028	0.033	34.705	-0.005	-0.005	0.000	0.000	0.000	0.000
232	A	240	SER	0	0.081	0.048	36.140	0.004	0.004	0.000	0.000	0.000	0.000
233	A	241	HIS	1	0.812	0.874	34.638	0.078	0.078	0.000	0.000	0.000	0.000
234	A	242	ASP	-1	-0.838	-0.903	31.257	-0.119	-0.119	0.000	0.000	0.000	0.000
235	A	243	LEU	0	0.033	0.006	29.288	0.000	0.000	0.000	0.000	0.000	0.000
236	A	244	GLY	0	-0.016	-0.017	27.833	-0.008	-0.008	0.000	0.000	0.000	0.000
237	A	245	GLU	-1	-0.895	-0.926	28.475	-0.091	-0.091	0.000	0.000	0.000	0.000
238	A	246	ASN	0	0.023	0.000	29.821	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	247	LEU	0	0.022	-0.009	24.447	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	248	VAL	0	-0.015	-0.003	27.839	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	249	VAL	0	0.011	0.016	30.536	0.000	0.000	0.000	0.000	0.000	0.000
242	A	250	LEU	0	0.028	0.029	23.238	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	251	ARG	1	0.876	0.914	25.660	0.107	0.107	0.000	0.000	0.000	0.000
244	A	252	ASN	0	-0.016	-0.004	26.931	0.006	0.006	0.000	0.000	0.000	0.000
245	A	253	PHE	0	0.060	0.030	25.377	0.004	0.004	0.000	0.000	0.000	0.000
246	A	254	TYR	0	0.011	-0.011	21.361	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	255	GLN	0	-0.014	0.004	25.872	0.004	0.004	0.000	0.000	0.000	0.000
248	A	256	SER	0	-0.029	-0.010	27.573	0.009	0.009	0.000	0.000	0.000	0.000
249	A	257	VAL	0	0.008	-0.003	26.400	0.006	0.006	0.000	0.000	0.000	0.000
250	A	258	THR	0	-0.017	-0.005	23.916	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	259	LYS	1	0.899	0.961	26.617	0.078	0.078	0.000	0.000	0.000	0.000
252	A	260	ALA	0	0.026	0.013	29.748	0.006	0.006	0.000	0.000	0.000	0.000
253	A	261	ALA	0	0.008	-0.004	26.645	0.004	0.004	0.000	0.000	0.000	0.000
254	A	262	ILE	0	-0.064	-0.027	26.146	0.005	0.005	0.000	0.000	0.000	0.000
255	A	263	ALA	0	0.009	0.005	28.951	0.006	0.006	0.000	0.000	0.000	0.000
256	A	264	MET	0	0.014	0.018	31.772	0.003	0.003	0.000	0.000	0.000	0.000
257	A	265	ASP	-1	-0.895	-0.947	28.299	-0.051	-0.051	0.000	0.000	0.000	0.000
258	A	266	GLY	0	-0.016	-0.003	30.755	0.005	0.005	0.000	0.000	0.000	0.000
259	A	267	GLY	0	-0.060	-0.024	33.459	0.004	0.004	0.000	0.000	0.000	0.000
260	A	268	SER	0	-0.019	-0.002	35.593	0.001	0.001	0.000	0.000	0.000	0.000
261	A	269	LEU	0	0.040	0.004	35.922	-0.004	-0.004	0.000	0.000	0.000	0.000
262	A	270	GLU	-1	-0.924	-0.937	37.861	-0.040	-0.040	0.000	0.000	0.000	0.000
263	A	271	ILE	0	0.010	-0.006	33.490	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	272	ASP	-1	-1.012	-1.000	33.720	-0.051	-0.051	0.000	0.000	0.000	0.000
265	A	273	VAL	0	0.005	0.004	30.534	0.003	0.003	0.000	0.000	0.000	0.000
266	A	274	ASP	-1	-0.905	-0.961	29.504	-0.060	-0.060	0.000	0.000	0.000	0.000
267	A	275	PHE	0	-0.068	-0.047	24.739	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	276	ILE	0	-0.007	0.005	20.796	0.003	0.003	0.000	0.000	0.000	0.000
269	A	277	GLU	-1	-0.775	-0.857	22.594	-0.133	-0.133	0.000	0.000	0.000	0.000
270	A	278	PRO	0	-0.059	-0.034	17.391	0.000	0.000	0.000	0.000	0.000	0.000
271	A	279	ASP	-1	-0.802	-0.894	17.507	-0.195	-0.195	0.000	0.000	0.000	0.000
272	A	280	PHE	0	-0.019	-0.036	18.128	-0.031	-0.031	0.000	0.000	0.000	0.000
273	A	281	GLU	-1	-0.923	-0.944	13.856	-0.286	-0.286	0.000	0.000	0.000	0.000
274	A	282	GLN	0	0.048	0.029	13.419	-0.055	-0.055	0.000	0.000	0.000	0.000
275	A	283	LEU	0	-0.008	-0.007	13.722	-0.079	-0.079	0.000	0.000	0.000	0.000
276	A	284	THR	0	-0.023	-0.011	14.275	-0.027	-0.027	0.000	0.000	0.000	0.000
277	A	285	ILE	0	-0.037	-0.017	8.728	-0.119	-0.119	0.000	0.000	0.000	0.000
278	A	286	ALA	0	0.018	0.005	10.653	-0.181	-0.181	0.000	0.000	0.000	0.000
279	A	287	THR	0	0.021	0.018	12.380	-0.032	-0.032	0.000	0.000	0.000	0.000
280	A	288	VAL	0	-0.063	-0.044	9.576	-0.031	-0.031	0.000	0.000	0.000	0.000
281	A	289	ASN	0	-0.012	-0.014	6.831	-0.612	-0.612	0.000	0.000	0.000	0.000
282	A	290	GLU	-1	-0.740	-0.847	9.217	-0.486	-0.486	0.000	0.000	0.000	0.000
283	A	291	ARG	1	0.914	0.953	12.263	0.432	0.432	0.000	0.000	0.000	0.000
284	A	292	ARG	1	0.947	0.977	5.237	2.243	2.243	0.000	0.000	0.000	0.000
285	A	293	LEU	0	0.020	0.015	9.235	0.130	0.130	0.000	0.000	0.000	0.000
286	A	294	LYS	1	0.799	0.901	10.546	0.553	0.553	0.000	0.000	0.000	0.000
287	A	295	ALA	0	0.010	0.014	11.009	0.067	0.067	0.000	0.000	0.000	0.000
288	A	296	GLU	-1	-0.950	-0.982	8.123	-0.353	-0.353	0.000	0.000	0.000	0.000
289	A	297	ILE	0	-0.042	-0.032	11.080	0.077	0.077	0.000	0.000	0.000	0.000
290	A	298	GLU	-1	-0.977	-0.965	14.322	-0.075	-0.075	0.000	0.000	0.000	0.000
291	A	299	ASN	0	-0.051	-0.022	14.618	0.049	0.049	0.000	0.000	0.000	0.000
292	A	300	ARG	1	0.875	0.944	10.110	0.118	0.118	0.000	0.000	0.000	0.000
293	A	301	THR	0	-0.017	0.000	15.801	0.005	0.005	0.000	0.000	0.000	0.000
294	A	302	PRO	0	-0.016	-0.027	18.341	-0.009	-0.009	0.000	0.000	0.000	0.000
295	A	303	GLU	-1	-0.884	-0.930	18.277	-0.036	-0.036	0.000	0.000	0.000	0.000
296	A	304	MET	0	-0.072	-0.046	22.120	-0.007	-0.007	0.000	0.000	0.000	0.000
297	A	305	ALA	-1	-0.802	-0.900	25.743	-0.041	-0.041	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:3:ACE )