FMO DATABASE

FMODB ID: 43NQN

Calculation Name: 4LQ8-A-Xray322

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4LQ8

Chain ID: A

ChEMBL ID:

UniProt ID: B0BXR4

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	300
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4233695.119441
FMO2-HF: Nuclear repulsion	4118805.597838
FMO2-HF: Total energy	-114889.521603
FMO2-MP2: Total energy	-115227.967626

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:48:ACE )

Summations of interaction energy for fragment #1(A:48: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.
1.66	2.831	0	-0.457	-0.714	-0.001

Interaction energy analysis for fragmet #1(A:48:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.004 / q_NPA : -0.015

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	50	ALA	0	-0.035	0.005	3.815	1.298	2.082	-0.006	-0.352	-0.426	-0.001
4	A	51	ASP	-1	-0.863	-0.942	6.859	-0.543	-0.543	0.000	0.000	0.000	0.000
5	A	52	ASP	-1	-0.711	-0.809	9.968	-0.298	-0.298	0.000	0.000	0.000	0.000
6	A	53	GLY	0	-0.007	-0.007	13.607	0.024	0.024	0.000	0.000	0.000	0.000
7	A	54	PHE	0	-0.042	-0.026	15.289	-0.002	-0.002	0.000	0.000	0.000	0.000
8	A	55	ILE	0	0.018	0.012	18.961	0.015	0.015	0.000	0.000	0.000	0.000
9	A	56	VAL	0	0.000	0.000	21.633	-0.009	-0.009	0.000	0.000	0.000	0.000
10	A	57	THR	0	-0.001	0.004	25.125	0.006	0.006	0.000	0.000	0.000	0.000
11	A	58	SER	0	0.054	0.022	28.073	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	59	NME	0	0.003	0.020	31.786	0.002	0.002	0.000	0.000	0.000	0.000
13	A	73	ACE	0	0.016	-0.006	39.328	0.000	0.000	0.000	0.000	0.000	0.000
14	A	74	ASN	0	-0.067	-0.042	37.764	0.000	0.000	0.000	0.000	0.000	0.000
15	A	75	ILE	0	0.052	0.043	31.846	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	76	SER	0	-0.024	-0.023	32.497	0.002	0.002	0.000	0.000	0.000	0.000
17	A	77	PRO	0	0.015	0.014	28.048	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	78	ASP	-1	-0.849	-0.916	28.562	0.002	0.002	0.000	0.000	0.000	0.000
19	A	79	SER	0	-0.060	-0.043	31.027	0.002	0.002	0.000	0.000	0.000	0.000
20	A	80	GLN	0	0.020	0.006	34.227	0.000	0.000	0.000	0.000	0.000	0.000
21	A	81	THR	0	-0.038	-0.027	35.906	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	82	SER	0	-0.006	0.011	30.511	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	83	ASP	-1	-0.734	-0.850	27.060	-0.016	-0.016	0.000	0.000	0.000	0.000
24	A	84	PRO	0	-0.010	-0.038	25.702	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	85	ILE	0	-0.032	0.010	21.473	0.002	0.002	0.000	0.000	0.000	0.000
26	A	86	THR	0	0.016	-0.025	23.880	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	87	LYS	1	0.790	0.914	26.312	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	88	ALA	0	0.055	0.030	22.251	0.000	0.000	0.000	0.000	0.000	0.000
29	A	89	VAL	0	0.010	0.004	20.784	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	90	ARG	1	0.866	0.917	23.144	0.026	0.026	0.000	0.000	0.000	0.000
31	A	91	GLU	-1	-0.959	-0.984	25.531	0.003	0.003	0.000	0.000	0.000	0.000
32	A	92	THR	0	-0.090	-0.049	20.850	0.000	0.000	0.000	0.000	0.000	0.000
33	A	93	ILE	0	-0.027	-0.003	18.437	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	94	ILE	0	-0.003	-0.002	22.739	0.000	0.000	0.000	0.000	0.000	0.000
35	A	95	GLN	0	-0.077	-0.050	26.221	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	96	PRO	0	0.046	0.019	24.267	0.000	0.000	0.000	0.000	0.000	0.000
37	A	97	GLN	0	-0.061	-0.043	22.459	0.005	0.005	0.000	0.000	0.000	0.000
38	A	98	LYS	1	0.816	0.911	26.398	0.037	0.037	0.000	0.000	0.000	0.000
39	A	99	ASP	-1	-0.841	-0.910	29.301	-0.017	-0.017	0.000	0.000	0.000	0.000
40	A	100	ASN	0	-0.086	-0.062	25.852	0.005	0.005	0.000	0.000	0.000	0.000
41	A	101	LEU	0	0.000	0.006	29.240	0.000	0.000	0.000	0.000	0.000	0.000
42	A	102	ILE	0	0.039	0.012	31.052	0.001	0.001	0.000	0.000	0.000	0.000
43	A	103	GLU	-1	-0.930	-0.961	31.955	-0.012	-0.012	0.000	0.000	0.000	0.000
44	A	104	GLN	0	-0.128	-0.073	31.606	0.001	0.001	0.000	0.000	0.000	0.000
45	A	105	ILE	0	0.042	0.024	33.693	0.001	0.001	0.000	0.000	0.000	0.000
46	A	106	LEU	0	-0.013	-0.013	36.705	0.002	0.002	0.000	0.000	0.000	0.000
47	A	107	LYS	1	0.886	0.947	31.631	0.024	0.024	0.000	0.000	0.000	0.000
48	A	108	ASP	-1	-0.792	-0.902	36.420	-0.033	-0.033	0.000	0.000	0.000	0.000
49	A	109	LEU	0	-0.033	0.000	38.953	0.001	0.001	0.000	0.000	0.000	0.000
50	A	110	ALA	0	-0.029	-0.008	41.554	0.001	0.001	0.000	0.000	0.000	0.000
51	A	111	ALA	0	-0.031	-0.012	41.456	0.001	0.001	0.000	0.000	0.000	0.000
52	A	112	LEU	0	-0.010	0.011	43.327	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	113	THR	0	-0.021	-0.024	45.595	0.001	0.001	0.000	0.000	0.000	0.000
54	A	114	ASP	-1	-0.859	-0.923	48.977	-0.017	-0.017	0.000	0.000	0.000	0.000
55	A	115	ARG	1	0.858	0.889	45.886	0.015	0.015	0.000	0.000	0.000	0.000
56	A	116	ASP	-1	-0.877	-0.918	50.332	-0.013	-0.013	0.000	0.000	0.000	0.000
57	A	117	LEU	0	-0.021	-0.007	47.042	0.000	0.000	0.000	0.000	0.000	0.000
58	A	118	ALA	0	-0.042	-0.027	45.811	0.000	0.000	0.000	0.000	0.000	0.000
59	A	119	GLU	-1	-0.946	-0.973	45.968	-0.011	-0.011	0.000	0.000	0.000	0.000
60	A	120	GLN	0	-0.023	-0.003	48.172	0.001	0.001	0.000	0.000	0.000	0.000
61	A	121	LYS	1	0.794	0.883	42.423	0.024	0.024	0.000	0.000	0.000	0.000
62	A	122	ARG	1	0.999	0.996	41.313	0.011	0.011	0.000	0.000	0.000	0.000
63	A	123	LYS	1	0.860	0.934	43.970	0.013	0.013	0.000	0.000	0.000	0.000
64	A	124	GLU	-1	-0.879	-0.935	44.914	-0.020	-0.020	0.000	0.000	0.000	0.000
65	A	125	ILE	0	-0.013	-0.006	39.058	0.000	0.000	0.000	0.000	0.000	0.000
66	A	126	GLU	-1	-0.901	-0.959	41.160	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	127	GLU	-1	-0.868	-0.933	42.893	-0.011	-0.011	0.000	0.000	0.000	0.000
68	A	128	GLU	-1	-0.873	-0.939	40.665	-0.022	-0.022	0.000	0.000	0.000	0.000
69	A	129	LYS	1	0.886	0.942	36.868	0.013	0.013	0.000	0.000	0.000	0.000
70	A	130	GLU	-1	-0.960	-0.963	39.873	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	131	LYS	1	0.857	0.940	42.601	0.014	0.014	0.000	0.000	0.000	0.000
72	A	132	ASP	-1	-0.820	-0.907	38.240	-0.020	-0.020	0.000	0.000	0.000	0.000
73	A	133	LYS	1	1.003	1.005	32.450	0.006	0.006	0.000	0.000	0.000	0.000
74	A	134	THR	0	-0.098	-0.052	33.830	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	135	LEU	0	0.002	0.001	34.913	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	136	SER	0	0.050	0.033	37.205	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	137	THR	0	-0.022	-0.015	38.125	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	138	PHE	0	0.000	-0.017	36.679	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	139	PHE	0	0.006	-0.018	33.306	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	140	GLY	0	0.019	0.034	37.274	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	141	ASN	0	-0.019	0.001	39.689	0.000	0.000	0.000	0.000	0.000	0.000
82	A	142	PRO	0	-0.014	-0.026	41.379	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	143	ALA	0	-0.002	-0.004	42.574	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	144	ASN	0	0.014	0.002	39.611	0.002	0.002	0.000	0.000	0.000	0.000
85	A	145	ARG	1	0.943	0.986	37.625	0.044	0.044	0.000	0.000	0.000	0.000
86	A	146	GLU	-1	-0.903	-0.946	37.825	-0.034	-0.034	0.000	0.000	0.000	0.000
87	A	147	PHE	0	0.004	-0.004	38.689	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	148	ILE	0	-0.018	-0.011	33.380	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	149	ASP	-1	-0.881	-0.956	33.931	-0.057	-0.057	0.000	0.000	0.000	0.000
90	A	150	LYS	1	0.972	0.987	34.142	0.032	0.032	0.000	0.000	0.000	0.000
91	A	151	ALA	0	-0.016	0.001	33.186	0.000	0.000	0.000	0.000	0.000	0.000
92	A	152	LEU	0	-0.041	-0.039	28.473	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	153	GLU	-1	-0.964	-0.958	29.269	-0.057	-0.057	0.000	0.000	0.000	0.000
94	A	154	LYS	1	0.845	0.935	30.943	0.039	0.039	0.000	0.000	0.000	0.000
95	A	155	PRO	0	0.069	0.029	27.143	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	156	GLU	-1	-0.937	-0.980	26.228	-0.039	-0.039	0.000	0.000	0.000	0.000
97	A	157	LEU	0	-0.032	-0.010	26.835	0.004	0.004	0.000	0.000	0.000	0.000
98	A	158	LYS	1	0.901	0.932	21.153	0.127	0.127	0.000	0.000	0.000	0.000
99	A	159	LYS	1	0.964	0.986	22.063	0.027	0.027	0.000	0.000	0.000	0.000
100	A	160	LYS	1	0.840	0.919	21.524	0.030	0.030	0.000	0.000	0.000	0.000
101	A	161	LEU	0	0.043	0.025	22.202	0.005	0.005	0.000	0.000	0.000	0.000
102	A	162	GLU	-1	-0.739	-0.849	18.142	-0.133	-0.133	0.000	0.000	0.000	0.000
103	A	163	SER	0	-0.099	-0.046	17.440	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	164	ILE	0	0.001	-0.011	17.742	0.010	0.010	0.000	0.000	0.000	0.000
105	A	165	GLU	-1	-0.697	-0.833	17.694	-0.111	-0.111	0.000	0.000	0.000	0.000
106	A	166	ILE	0	-0.017	-0.002	11.981	0.003	0.003	0.000	0.000	0.000	0.000
107	A	167	ALA	0	-0.052	-0.027	13.790	0.015	0.015	0.000	0.000	0.000	0.000
108	A	168	GLY	0	0.059	0.030	15.794	0.019	0.019	0.000	0.000	0.000	0.000
109	A	169	TYR	0	0.042	-0.012	14.266	0.002	0.002	0.000	0.000	0.000	0.000
110	A	170	LYS	1	0.867	0.960	9.129	-0.031	-0.031	0.000	0.000	0.000	0.000
111	A	171	ASN	0	0.002	0.001	13.128	0.047	0.047	0.000	0.000	0.000	0.000
112	A	172	VAL	0	0.027	0.038	16.433	0.014	0.014	0.000	0.000	0.000	0.000
113	A	173	HIS	0	0.002	0.000	12.330	0.010	0.010	0.000	0.000	0.000	0.000
114	A	174	ASN	0	-0.027	-0.026	11.790	0.032	0.032	0.000	0.000	0.000	0.000
115	A	175	THR	0	-0.051	-0.014	14.764	0.018	0.018	0.000	0.000	0.000	0.000
116	A	176	PHE	0	0.004	-0.001	18.031	0.004	0.004	0.000	0.000	0.000	0.000
117	A	177	SER	0	0.027	0.030	13.443	-0.020	-0.020	0.000	0.000	0.000	0.000
118	A	178	ALA	0	0.005	-0.001	16.365	0.010	0.010	0.000	0.000	0.000	0.000
119	A	179	ALA	0	-0.075	-0.033	13.587	0.011	0.011	0.000	0.000	0.000	0.000
120	A	180	SER	0	-0.058	-0.049	15.485	0.033	0.033	0.000	0.000	0.000	0.000
121	A	181	GLY	0	-0.024	-0.001	17.013	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	182	TYR	0	0.011	0.010	19.685	-0.010	-0.010	0.000	0.000	0.000	0.000
123	A	183	PRO	0	-0.004	-0.022	21.300	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	184	GLY	0	0.024	0.014	23.264	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	185	GLY	0	-0.009	0.003	19.733	-0.010	-0.010	0.000	0.000	0.000	0.000
126	A	186	PHE	0	-0.023	-0.020	15.553	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	187	LYS	1	0.940	0.974	15.207	0.007	0.007	0.000	0.000	0.000	0.000
128	A	188	PRO	0	0.007	-0.003	11.574	-0.012	-0.012	0.000	0.000	0.000	0.000
129	A	189	VAL	0	-0.006	0.007	13.813	0.028	0.028	0.000	0.000	0.000	0.000
130	A	190	GLN	0	-0.015	-0.010	15.448	-0.029	-0.029	0.000	0.000	0.000	0.000
131	A	191	TRP	0	-0.061	-0.038	15.612	0.028	0.028	0.000	0.000	0.000	0.000
132	A	192	GLU	-1	-0.967	-0.973	18.511	-0.085	-0.085	0.000	0.000	0.000	0.000
133	A	193	ASN	0	-0.032	-0.034	18.920	-0.020	-0.020	0.000	0.000	0.000	0.000
134	A	194	HIS	0	0.069	0.042	22.132	0.015	0.015	0.000	0.000	0.000	0.000
135	A	195	VAL	0	-0.029	-0.014	25.809	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	196	SER	0	-0.092	-0.052	28.271	0.004	0.004	0.000	0.000	0.000	0.000
137	A	197	ALA	0	0.030	0.029	28.390	0.001	0.001	0.000	0.000	0.000	0.000
138	A	198	SER	0	-0.004	-0.020	25.359	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	199	ASP	-1	-0.938	-0.962	23.733	-0.143	-0.143	0.000	0.000	0.000	0.000
140	A	200	LEU	0	0.009	0.015	24.138	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	201	ARG	1	0.880	0.945	14.698	0.280	0.280	0.000	0.000	0.000	0.000
142	A	202	ALA	0	0.010	0.005	22.411	0.003	0.003	0.000	0.000	0.000	0.000
143	A	203	THR	0	-0.022	-0.012	20.713	0.000	0.000	0.000	0.000	0.000	0.000
144	A	204	VAL	0	0.019	0.020	22.996	0.003	0.003	0.000	0.000	0.000	0.000
145	A	205	VAL	0	-0.004	-0.002	23.210	0.002	0.002	0.000	0.000	0.000	0.000
146	A	206	LYS	1	0.932	0.962	25.514	0.041	0.041	0.000	0.000	0.000	0.000
147	A	207	ASN	0	0.026	0.003	26.683	0.003	0.003	0.000	0.000	0.000	0.000
148	A	208	ASP	-1	-0.908	-0.958	28.508	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	209	ALA	0	-0.077	-0.028	29.844	0.003	0.003	0.000	0.000	0.000	0.000
150	A	210	GLY	0	-0.033	-0.012	29.933	0.000	0.000	0.000	0.000	0.000	0.000
151	A	211	ASP	-1	-0.940	-0.967	31.020	-0.024	-0.024	0.000	0.000	0.000	0.000
152	A	212	GLU	-1	-0.902	-0.950	29.665	-0.054	-0.054	0.000	0.000	0.000	0.000
153	A	213	LEU	0	-0.012	-0.010	28.035	0.001	0.001	0.000	0.000	0.000	0.000
154	A	214	CYS	0	-0.026	-0.001	27.575	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	215	THR	0	0.019	-0.009	26.708	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	216	LEU	0	-0.040	-0.009	22.341	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	217	ASN	0	0.036	0.008	24.505	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	218	GLU	-1	-0.813	-0.910	18.038	-0.272	-0.272	0.000	0.000	0.000	0.000
159	A	219	THR	0	0.034	0.013	22.825	0.006	0.006	0.000	0.000	0.000	0.000
160	A	220	THR	0	-0.024	-0.026	20.208	-0.023	-0.023	0.000	0.000	0.000	0.000
161	A	221	VAL	0	-0.002	0.003	22.376	0.017	0.017	0.000	0.000	0.000	0.000
162	A	222	LYS	1	0.950	0.963	21.069	0.193	0.193	0.000	0.000	0.000	0.000
163	A	223	THR	0	-0.037	-0.028	24.179	0.002	0.002	0.000	0.000	0.000	0.000
164	A	224	LYS	1	0.974	0.997	26.926	0.118	0.118	0.000	0.000	0.000	0.000
165	A	225	PRO	0	0.004	0.019	26.140	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	226	PHE	0	0.001	-0.012	24.492	0.012	0.012	0.000	0.000	0.000	0.000
167	A	227	THR	0	-0.046	-0.058	26.199	-0.019	-0.019	0.000	0.000	0.000	0.000
168	A	228	LEU	0	0.013	0.017	23.399	0.008	0.008	0.000	0.000	0.000	0.000
169	A	229	ALA	0	0.004	-0.016	27.005	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	230	LYS	1	0.882	0.949	20.493	0.163	0.163	0.000	0.000	0.000	0.000
171	A	231	GLN	0	-0.037	-0.022	25.847	0.009	0.009	0.000	0.000	0.000	0.000
172	A	232	ASP	-1	-0.894	-0.929	26.452	-0.095	-0.095	0.000	0.000	0.000	0.000
173	A	233	GLY	0	-0.014	-0.007	28.926	0.005	0.005	0.000	0.000	0.000	0.000
174	A	234	THR	0	-0.092	-0.065	24.282	0.000	0.000	0.000	0.000	0.000	0.000
175	A	235	GLN	0	0.014	0.009	26.516	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	236	VAL	0	-0.015	-0.016	20.785	-0.008	-0.008	0.000	0.000	0.000	0.000
177	A	237	GLN	0	0.011	0.012	23.558	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	238	ILE	0	-0.030	-0.002	20.593	-0.027	-0.027	0.000	0.000	0.000	0.000
179	A	239	SER	0	-0.003	-0.020	20.534	0.010	0.010	0.000	0.000	0.000	0.000
180	A	240	SER	0	-0.031	-0.024	19.047	0.020	0.020	0.000	0.000	0.000	0.000
181	A	241	TYR	0	0.010	0.017	19.482	-0.022	-0.022	0.000	0.000	0.000	0.000
182	A	242	ARG	1	0.751	0.837	15.213	0.342	0.342	0.000	0.000	0.000	0.000
183	A	243	GLU	-1	-0.925	-0.975	20.998	-0.135	-0.135	0.000	0.000	0.000	0.000
184	A	244	ILE	0	-0.016	-0.027	19.245	0.000	0.000	0.000	0.000	0.000	0.000
185	A	245	ASP	-1	-0.923	-0.952	23.749	-0.085	-0.085	0.000	0.000	0.000	0.000
186	A	246	PHE	0	-0.032	-0.028	21.276	0.006	0.006	0.000	0.000	0.000	0.000
187	A	247	PRO	0	0.059	0.049	27.033	0.005	0.005	0.000	0.000	0.000	0.000
188	A	248	ILE	0	-0.007	0.004	29.947	0.000	0.000	0.000	0.000	0.000	0.000
189	A	249	LYS	1	0.898	0.934	32.662	0.047	0.047	0.000	0.000	0.000	0.000
190	A	250	LEU	0	0.005	0.010	29.840	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	251	ASP	-1	-0.945	-0.974	34.429	-0.038	-0.038	0.000	0.000	0.000	0.000
192	A	252	GLN	0	-0.033	-0.011	32.507	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	253	ALA	0	-0.051	-0.017	32.784	0.003	0.003	0.000	0.000	0.000	0.000
194	A	254	ASP	-1	-0.850	-0.935	33.966	-0.023	-0.023	0.000	0.000	0.000	0.000
195	A	255	GLY	0	0.024	0.006	31.389	0.000	0.000	0.000	0.000	0.000	0.000
196	A	256	SER	0	-0.029	-0.014	28.459	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	257	MET	0	-0.026	-0.025	24.509	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	258	HIS	0	-0.026	-0.006	21.987	-0.009	-0.009	0.000	0.000	0.000	0.000
199	A	259	LEU	0	-0.013	-0.010	19.952	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	260	SER	0	0.001	-0.016	15.589	0.009	0.009	0.000	0.000	0.000	0.000
201	A	261	MET	0	-0.015	0.013	15.713	-0.034	-0.034	0.000	0.000	0.000	0.000
202	A	262	VAL	0	-0.028	-0.017	10.221	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	263	ALA	0	0.013	0.019	13.645	0.020	0.020	0.000	0.000	0.000	0.000
204	A	264	LEU	0	-0.037	-0.016	13.028	-0.110	-0.110	0.000	0.000	0.000	0.000
205	A	265	LYS	1	0.940	0.962	9.935	0.893	0.893	0.000	0.000	0.000	0.000
206	A	266	ALA	0	0.045	0.020	14.668	0.022	0.022	0.000	0.000	0.000	0.000
207	A	267	ASP	-1	-0.844	-0.905	14.564	-0.469	-0.469	0.000	0.000	0.000	0.000
208	A	268	GLY	0	-0.006	-0.004	16.294	0.003	0.003	0.000	0.000	0.000	0.000
209	A	269	THR	0	-0.064	-0.040	11.001	-0.080	-0.080	0.000	0.000	0.000	0.000
210	A	270	LYS	1	0.915	0.960	8.080	1.186	1.186	0.000	0.000	0.000	0.000
211	A	271	PRO	0	0.027	0.036	8.589	-0.232	-0.232	0.000	0.000	0.000	0.000
212	A	272	SER	0	0.017	-0.009	4.356	-0.541	-0.461	0.000	-0.033	-0.048	0.000
213	A	273	LYS	1	0.937	0.933	3.719	0.030	0.337	0.006	-0.072	-0.240	0.000
214	A	274	ASP	-1	-0.958	-0.982	5.657	0.567	0.567	0.000	0.000	0.000	0.000
215	A	275	LYS	1	0.929	0.955	7.735	0.391	0.391	0.000	0.000	0.000	0.000
216	A	276	ALA	0	-0.034	0.009	8.617	0.012	0.012	0.000	0.000	0.000	0.000
217	A	277	VAL	0	0.025	0.025	10.400	0.099	0.099	0.000	0.000	0.000	0.000
218	A	278	TYR	0	-0.027	-0.027	10.066	-0.057	-0.057	0.000	0.000	0.000	0.000
219	A	279	PHE	0	0.039	0.022	15.962	0.027	0.027	0.000	0.000	0.000	0.000
220	A	280	THR	0	-0.048	-0.044	18.124	-0.010	-0.010	0.000	0.000	0.000	0.000
221	A	281	ALA	0	0.019	0.011	20.675	0.006	0.006	0.000	0.000	0.000	0.000
222	A	282	HIS	0	0.009	0.020	21.562	-0.006	-0.006	0.000	0.000	0.000	0.000
223	A	283	TYR	0	-0.002	-0.023	25.567	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	284	GLU	-1	-0.763	-0.874	28.496	-0.022	-0.022	0.000	0.000	0.000	0.000
225	A	285	GLU	-1	-0.923	-0.952	30.930	-0.017	-0.017	0.000	0.000	0.000	0.000
226	A	286	GLY	0	0.025	0.013	33.813	0.002	0.002	0.000	0.000	0.000	0.000
227	A	287	PRO	0	-0.049	-0.045	36.829	0.002	0.002	0.000	0.000	0.000	0.000
228	A	288	ASN	0	-0.059	-0.036	38.938	0.002	0.002	0.000	0.000	0.000	0.000
229	A	289	GLY	0	0.092	0.065	37.642	0.000	0.000	0.000	0.000	0.000	0.000
230	A	290	LYS	1	0.817	0.916	35.449	0.026	0.026	0.000	0.000	0.000	0.000
231	A	291	PRO	0	0.017	0.026	30.329	0.001	0.001	0.000	0.000	0.000	0.000
232	A	292	GLN	0	0.000	-0.013	32.460	0.000	0.000	0.000	0.000	0.000	0.000
233	A	293	LEU	0	-0.001	0.007	27.931	0.000	0.000	0.000	0.000	0.000	0.000
234	A	294	LYS	1	0.926	0.977	29.967	0.031	0.031	0.000	0.000	0.000	0.000
235	A	295	GLU	-1	-0.718	-0.825	26.985	-0.043	-0.043	0.000	0.000	0.000	0.000
236	A	296	ILE	0	0.003	0.003	24.999	-0.005	-0.005	0.000	0.000	0.000	0.000
237	A	297	SER	0	-0.011	-0.006	21.350	0.005	0.005	0.000	0.000	0.000	0.000
238	A	298	SER	0	0.031	0.005	20.402	-0.009	-0.009	0.000	0.000	0.000	0.000
239	A	299	PRO	0	-0.007	0.011	17.995	0.016	0.016	0.000	0.000	0.000	0.000
240	A	300	LYS	1	0.855	0.954	20.680	0.096	0.096	0.000	0.000	0.000	0.000
241	A	301	PRO	0	-0.012	-0.017	23.928	0.002	0.002	0.000	0.000	0.000	0.000
242	A	302	LEU	0	-0.038	-0.011	23.044	-0.011	-0.011	0.000	0.000	0.000	0.000
243	A	303	LYS	1	0.841	0.913	24.877	0.105	0.105	0.000	0.000	0.000	0.000
244	A	304	PHE	0	0.005	0.001	25.865	-0.009	-0.009	0.000	0.000	0.000	0.000
245	A	305	ALA	0	0.019	0.013	26.263	0.006	0.006	0.000	0.000	0.000	0.000
246	A	306	GLY	0	0.049	0.034	28.281	0.001	0.001	0.000	0.000	0.000	0.000
247	A	307	THR	0	-0.065	-0.056	32.072	0.002	0.002	0.000	0.000	0.000	0.000
248	A	308	GLY	0	0.004	0.004	34.408	0.004	0.004	0.000	0.000	0.000	0.000
249	A	309	ASP	-1	-0.881	-0.951	33.080	-0.076	-0.076	0.000	0.000	0.000	0.000
250	A	310	ASP	-1	-0.926	-0.966	30.869	-0.099	-0.099	0.000	0.000	0.000	0.000
251	A	311	ALA	0	-0.025	0.014	29.260	-0.009	-0.009	0.000	0.000	0.000	0.000
252	A	312	ILE	0	0.005	0.005	22.976	0.002	0.002	0.000	0.000	0.000	0.000
253	A	313	ALA	0	0.020	0.017	23.355	0.005	0.005	0.000	0.000	0.000	0.000
254	A	314	TYR	0	0.009	-0.016	21.484	-0.022	-0.022	0.000	0.000	0.000	0.000
255	A	315	ILE	0	-0.022	-0.006	17.096	0.019	0.019	0.000	0.000	0.000	0.000
256	A	316	GLU	-1	-0.805	-0.901	20.029	-0.152	-0.152	0.000	0.000	0.000	0.000
257	A	317	HIS	0	-0.065	-0.050	16.059	0.000	0.000	0.000	0.000	0.000	0.000
258	A	318	GLY	0	-0.013	-0.009	16.093	-0.032	-0.032	0.000	0.000	0.000	0.000
259	A	319	GLY	0	-0.023	-0.005	17.039	-0.007	-0.007	0.000	0.000	0.000	0.000
260	A	320	GLU	-1	-0.969	-0.976	14.461	-0.288	-0.288	0.000	0.000	0.000	0.000
261	A	321	ILE	0	0.010	0.001	17.615	0.013	0.013	0.000	0.000	0.000	0.000
262	A	322	TYR	0	-0.044	-0.020	12.336	-0.094	-0.094	0.000	0.000	0.000	0.000
263	A	323	THR	0	0.015	0.006	17.468	0.041	0.041	0.000	0.000	0.000	0.000
264	A	324	LEU	0	-0.004	-0.015	17.720	-0.036	-0.036	0.000	0.000	0.000	0.000
265	A	325	ALA	0	0.007	0.011	19.147	0.009	0.009	0.000	0.000	0.000	0.000
266	A	326	VAL	0	-0.006	0.003	20.943	0.016	0.016	0.000	0.000	0.000	0.000
267	A	327	THR	0	0.091	0.047	24.438	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	328	ARG	1	0.939	0.968	27.518	0.085	0.085	0.000	0.000	0.000	0.000
269	A	329	GLY	0	0.037	0.007	30.239	0.006	0.006	0.000	0.000	0.000	0.000
270	A	330	LYS	1	0.860	0.953	27.562	0.091	0.091	0.000	0.000	0.000	0.000
271	A	331	TYR	0	-0.010	-0.025	26.604	0.003	0.003	0.000	0.000	0.000	0.000
272	A	332	LYS	1	0.851	0.926	29.157	0.079	0.079	0.000	0.000	0.000	0.000
273	A	333	GLU	-1	-0.909	-0.954	32.596	-0.066	-0.066	0.000	0.000	0.000	0.000
274	A	334	MET	0	-0.053	-0.024	25.711	0.001	0.001	0.000	0.000	0.000	0.000
275	A	335	MET	0	-0.027	-0.004	30.138	0.003	0.003	0.000	0.000	0.000	0.000
276	A	336	LYS	1	0.957	0.985	32.096	0.047	0.047	0.000	0.000	0.000	0.000
277	A	337	GLU	-1	-0.873	-0.948	33.213	-0.040	-0.040	0.000	0.000	0.000	0.000
278	A	338	VAL	0	0.001	0.008	29.578	0.004	0.004	0.000	0.000	0.000	0.000
279	A	339	GLU	-1	-0.938	-0.969	32.960	-0.044	-0.044	0.000	0.000	0.000	0.000
280	A	340	LEU	0	-0.085	-0.041	35.990	0.004	0.004	0.000	0.000	0.000	0.000
281	A	341	ASN	0	-0.116	-0.060	34.273	0.006	0.006	0.000	0.000	0.000	0.000
282	A	342	GLN	0	-0.109	-0.054	35.821	0.003	0.003	0.000	0.000	0.000	0.000
283	A	343	GLY	0	0.011	0.018	32.520	0.002	0.002	0.000	0.000	0.000	0.000
284	A	344	GLN	0	-0.045	-0.050	30.666	0.000	0.000	0.000	0.000	0.000	0.000
285	A	345	SER	0	-0.016	-0.027	28.296	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	346	VAL	0	-0.007	0.005	29.847	0.003	0.003	0.000	0.000	0.000	0.000
287	A	347	ASP	-1	-0.793	-0.869	29.798	-0.077	-0.077	0.000	0.000	0.000	0.000
288	A	348	LEU	0	0.011	-0.008	28.435	-0.007	-0.007	0.000	0.000	0.000	0.000
289	A	349	SER	0	-0.040	-0.038	28.482	-0.008	-0.008	0.000	0.000	0.000	0.000
290	A	350	GLN	0	0.035	0.011	29.527	0.003	0.003	0.000	0.000	0.000	0.000
291	A	351	ALA	0	-0.060	-0.024	30.063	-0.007	-0.007	0.000	0.000	0.000	0.000
292	A	352	GLU	-1	-0.838	-0.909	29.022	-0.081	-0.081	0.000	0.000	0.000	0.000
293	A	353	ASP	-1	-0.919	-0.965	31.632	-0.079	-0.079	0.000	0.000	0.000	0.000
294	A	354	ILE	0	-0.080	-0.041	28.479	-0.009	-0.009	0.000	0.000	0.000	0.000
295	A	355	ILE	0	0.006	0.025	30.874	0.008	0.008	0.000	0.000	0.000	0.000
296	A	356	ILE	0	-0.020	-0.015	30.806	-0.008	-0.008	0.000	0.000	0.000	0.000
297	A	357	GLY	0	-0.021	-0.014	30.887	0.008	0.008	0.000	0.000	0.000	0.000
298	A	358	GLN	0	-0.024	-0.044	29.502	-0.012	-0.012	0.000	0.000	0.000	0.000
299	A	359	GLY	0	-0.078	-0.021	30.550	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	360	GLN	-1	-0.820	-0.850	29.141	-0.114	-0.114	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:48:ACE )