FMO DATABASE

FMODB ID: G66K1

Calculation Name: 5LON-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5LON

Chain ID: A

ChEMBL ID:

UniProt ID: Q6CPV9

Base Structure: X-ray

Registration Date: 2023-06-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

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. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	225
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2778719.813617
FMO2-HF: Nuclear repulsion	2688355.953142
FMO2-HF: Total energy	-90363.860475
FMO2-MP2: Total energy	-90630.240869

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:2:SER)

Summations of interaction energy for fragment #1(A:2:SER)

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.
-0.971	0.274	-0.002	-0.612	-0.631	0.002

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.019 / q_NPA : -0.027

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	4	PRO	0	-0.013	-0.014	3.707	-2.611	-1.366	-0.002	-0.612	-0.631	0.002
4	A	5	LEU	0	0.009	0.017	5.136	0.430	0.430	0.000	0.000	0.000	0.000
5	A	6	LEU	0	0.004	-0.005	7.488	-0.299	-0.299	0.000	0.000	0.000	0.000
6	A	7	ARG	1	0.929	0.953	10.209	0.310	0.310	0.000	0.000	0.000	0.000
7	A	8	PRO	0	0.066	0.033	12.514	-0.030	-0.030	0.000	0.000	0.000	0.000
8	A	9	PHE	0	0.027	0.010	15.208	-0.005	-0.005	0.000	0.000	0.000	0.000
9	A	10	GLU	-1	-0.977	-0.994	16.025	-0.093	-0.093	0.000	0.000	0.000	0.000
10	A	11	THR	0	-0.018	-0.015	17.940	-0.002	-0.002	0.000	0.000	0.000	0.000
11	A	12	VAL	0	-0.039	0.014	19.514	0.001	0.001	0.000	0.000	0.000	0.000
12	A	13	SER	0	0.030	0.014	21.464	-0.015	-0.015	0.000	0.000	0.000	0.000
13	A	14	LEU	0	0.040	0.015	23.544	0.011	0.011	0.000	0.000	0.000	0.000
14	A	15	GLU	-1	-0.875	-0.953	25.129	0.117	0.117	0.000	0.000	0.000	0.000
15	A	16	ASN	0	0.016	-0.008	21.148	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	17	ALA	0	-0.013	-0.015	20.347	0.024	0.024	0.000	0.000	0.000	0.000
17	A	18	VAL	0	0.018	0.004	20.843	0.015	0.015	0.000	0.000	0.000	0.000
18	A	19	GLU	-1	-0.845	-0.939	21.919	0.235	0.235	0.000	0.000	0.000	0.000
19	A	20	ASP	-1	-0.892	-0.932	15.733	0.372	0.372	0.000	0.000	0.000	0.000
20	A	21	LEU	0	-0.030	-0.030	18.448	0.028	0.028	0.000	0.000	0.000	0.000
21	A	22	VAL	0	0.045	0.035	19.890	0.000	0.000	0.000	0.000	0.000	0.000
22	A	23	VAL	0	0.005	0.009	16.072	0.006	0.006	0.000	0.000	0.000	0.000
23	A	24	ARG	1	0.760	0.881	11.959	-0.325	-0.325	0.000	0.000	0.000	0.000
24	A	25	PHE	0	-0.049	-0.037	17.494	0.005	0.005	0.000	0.000	0.000	0.000
25	A	26	ILE	0	-0.060	-0.026	20.733	-0.017	-0.017	0.000	0.000	0.000	0.000
26	A	27	LEU	0	0.029	0.005	22.398	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	28	ASN	0	-0.071	-0.023	18.929	0.005	0.005	0.000	0.000	0.000	0.000
28	A	29	VAL	0	0.015	0.010	20.717	0.007	0.007	0.000	0.000	0.000	0.000
29	A	30	PRO	0	0.001	0.010	23.400	0.001	0.001	0.000	0.000	0.000	0.000
30	A	31	PRO	0	0.076	0.009	26.073	-0.013	-0.013	0.000	0.000	0.000	0.000
31	A	32	GLU	-1	-0.879	-0.929	29.321	0.138	0.138	0.000	0.000	0.000	0.000
32	A	33	ASP	-1	-0.858	-0.917	26.559	0.144	0.144	0.000	0.000	0.000	0.000
33	A	34	LEU	0	-0.007	-0.031	26.754	0.007	0.007	0.000	0.000	0.000	0.000
34	A	35	SER	0	-0.053	-0.003	30.239	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	36	THR	0	-0.013	-0.015	32.938	-0.010	-0.010	0.000	0.000	0.000	0.000
36	A	37	VAL	0	0.046	0.021	33.121	0.005	0.005	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.923	-0.976	33.750	0.081	0.081	0.000	0.000	0.000	0.000
38	A	39	ARG	1	0.848	0.939	26.358	-0.131	-0.131	0.000	0.000	0.000	0.000
39	A	40	VAL	0	0.063	0.030	28.215	0.003	0.003	0.000	0.000	0.000	0.000
40	A	41	LEU	0	-0.005	-0.007	29.126	0.000	0.000	0.000	0.000	0.000	0.000
41	A	42	PHE	0	-0.056	-0.019	25.995	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	43	HIS	1	0.865	0.922	23.616	-0.175	-0.175	0.000	0.000	0.000	0.000
43	A	44	PHE	0	0.017	0.015	25.041	0.005	0.005	0.000	0.000	0.000	0.000
44	A	45	GLU	-1	-0.925	-0.965	26.910	0.064	0.064	0.000	0.000	0.000	0.000
45	A	46	GLU	-1	-0.943	-0.993	22.629	0.142	0.142	0.000	0.000	0.000	0.000
46	A	47	ALA	0	0.015	0.021	22.092	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	48	SER	0	0.027	0.017	23.064	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	49	TRP	0	-0.018	-0.016	24.170	-0.009	-0.009	0.000	0.000	0.000	0.000
49	A	50	PHE	0	-0.015	0.009	14.963	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	51	TYR	0	0.038	-0.018	20.358	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	52	THR	0	-0.013	-0.007	22.600	-0.012	-0.012	0.000	0.000	0.000	0.000
52	A	53	ASP	-1	-0.876	-0.957	21.733	0.011	0.011	0.000	0.000	0.000	0.000
53	A	54	PHE	0	-0.118	-0.072	17.410	-0.030	-0.030	0.000	0.000	0.000	0.000
54	A	55	VAL	0	-0.002	0.010	18.646	-0.012	-0.012	0.000	0.000	0.000	0.000
55	A	56	LYS	1	0.916	0.976	20.262	-0.020	-0.020	0.000	0.000	0.000	0.000
56	A	57	LEU	0	-0.049	-0.031	21.429	-0.010	-0.010	0.000	0.000	0.000	0.000
57	A	58	MET	0	-0.044	-0.003	15.933	-0.022	-0.022	0.000	0.000	0.000	0.000
58	A	59	ASN	0	0.040	0.028	19.705	-0.021	-0.021	0.000	0.000	0.000	0.000
59	A	60	PRO	0	-0.015	-0.002	22.234	0.007	0.007	0.000	0.000	0.000	0.000
60	A	61	TYR	0	-0.009	-0.008	24.777	0.000	0.000	0.000	0.000	0.000	0.000
61	A	62	LEU	0	-0.030	0.015	22.616	0.007	0.007	0.000	0.000	0.000	0.000
62	A	63	PRO	0	0.048	0.025	27.084	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	64	ASN	0	0.041	0.004	28.703	0.001	0.001	0.000	0.000	0.000	0.000
64	A	65	LEU	0	-0.031	0.000	27.856	0.001	0.001	0.000	0.000	0.000	0.000
65	A	66	SER	0	-0.013	0.006	29.569	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	67	ILE	0	0.067	0.013	30.047	0.004	0.004	0.000	0.000	0.000	0.000
67	A	68	LYS	1	0.920	0.976	31.620	-0.032	-0.032	0.000	0.000	0.000	0.000
68	A	69	SER	0	0.079	0.032	33.722	0.003	0.003	0.000	0.000	0.000	0.000
69	A	70	PHE	0	0.021	0.011	24.178	0.002	0.002	0.000	0.000	0.000	0.000
70	A	71	SER	0	0.022	-0.001	29.703	0.008	0.008	0.000	0.000	0.000	0.000
71	A	72	LYS	1	0.953	0.981	31.350	-0.055	-0.055	0.000	0.000	0.000	0.000
72	A	73	ILE	0	0.021	0.008	28.658	0.001	0.001	0.000	0.000	0.000	0.000
73	A	74	VAL	0	0.001	-0.001	26.372	0.007	0.007	0.000	0.000	0.000	0.000
74	A	75	ILE	0	-0.080	-0.045	28.982	0.007	0.007	0.000	0.000	0.000	0.000
75	A	76	ASP	-1	-0.949	-0.964	32.191	0.093	0.093	0.000	0.000	0.000	0.000
76	A	77	ILE	0	0.010	0.008	26.720	0.004	0.004	0.000	0.000	0.000	0.000
77	A	78	CYS	0	-0.051	-0.013	26.247	0.015	0.015	0.000	0.000	0.000	0.000
78	A	79	PRO	0	0.011	-0.001	28.975	0.002	0.002	0.000	0.000	0.000	0.000
79	A	80	LEU	0	-0.046	-0.017	29.071	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	81	ILE	0	-0.028	-0.007	26.944	0.001	0.001	0.000	0.000	0.000	0.000
81	A	82	TRP	0	-0.058	-0.030	30.367	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	83	ASN	0	0.024	0.010	33.571	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	84	TRP	0	-0.021	-0.022	33.732	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	85	ASP	-1	-0.890	-0.937	39.144	0.071	0.071	0.000	0.000	0.000	0.000
85	A	86	ILE	0	-0.057	-0.005	39.968	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	87	THR	0	0.063	0.041	39.269	0.003	0.003	0.000	0.000	0.000	0.000
87	A	88	PRO	0	0.107	0.036	34.683	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	89	GLU	-1	-0.892	-0.946	36.675	0.064	0.064	0.000	0.000	0.000	0.000
89	A	90	ASN	0	-0.058	-0.058	38.526	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	91	ALA	0	0.032	0.026	37.476	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	92	LEU	0	-0.040	-0.022	33.659	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	93	VAL	0	-0.034	-0.025	36.826	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	94	LYS	1	0.933	0.967	40.186	-0.052	-0.052	0.000	0.000	0.000	0.000
94	A	95	PHE	0	0.037	0.019	37.872	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	96	SER	0	0.001	0.003	33.629	0.000	0.000	0.000	0.000	0.000	0.000
96	A	97	ASN	0	-0.045	-0.029	36.198	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	98	TYR	0	0.020	0.036	38.507	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	99	LYS	1	0.881	0.954	32.021	-0.072	-0.072	0.000	0.000	0.000	0.000
99	A	100	LYS	1	0.958	0.965	37.751	-0.026	-0.026	0.000	0.000	0.000	0.000
100	A	101	THR	0	-0.019	-0.005	35.124	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	102	ILE	0	-0.030	-0.021	38.195	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	103	PRO	0	-0.009	-0.006	37.320	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	104	VAL	0	-0.071	-0.026	36.157	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	105	ARG	1	0.862	0.926	35.619	-0.012	-0.012	0.000	0.000	0.000	0.000
105	A	106	GLY	0	0.100	0.052	36.072	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	107	ALA	0	0.040	0.007	33.941	0.002	0.002	0.000	0.000	0.000	0.000
107	A	108	ALA	0	-0.039	-0.016	29.925	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	109	ILE	0	0.027	0.017	31.961	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	110	PHE	0	0.026	-0.006	27.031	-0.009	-0.009	0.000	0.000	0.000	0.000
110	A	111	ASN	0	0.164	0.081	32.506	0.002	0.002	0.000	0.000	0.000	0.000
111	A	112	ASP	-1	-0.857	-0.954	33.363	-0.051	-0.051	0.000	0.000	0.000	0.000
112	A	113	SER	0	-0.033	-0.003	33.720	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	114	LEU	0	0.009	0.028	27.076	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	115	SER	0	-0.130	-0.074	28.964	-0.010	-0.010	0.000	0.000	0.000	0.000
115	A	116	LYS	1	0.879	0.920	29.757	0.065	0.065	0.000	0.000	0.000	0.000
116	A	117	ILE	0	0.043	0.043	29.012	0.002	0.002	0.000	0.000	0.000	0.000
117	A	118	LEU	0	0.028	0.024	31.692	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	119	LEU	0	-0.042	-0.024	30.446	0.003	0.003	0.000	0.000	0.000	0.000
119	A	120	LEU	0	0.040	0.027	34.680	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	121	ARG	1	0.898	0.948	36.770	0.040	0.040	0.000	0.000	0.000	0.000
121	A	122	GLY	0	0.057	0.035	38.529	0.001	0.001	0.000	0.000	0.000	0.000
122	A	123	ILE	0	0.022	0.013	41.125	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	124	ASN	0	0.027	0.011	41.716	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	125	SER	0	0.002	0.006	37.741	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	126	LYS	1	0.888	0.927	37.434	0.030	0.030	0.000	0.000	0.000	0.000
126	A	127	HIS	0	-0.004	-0.004	30.271	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	128	TRP	0	0.016	0.008	32.257	0.002	0.002	0.000	0.000	0.000	0.000
128	A	129	SER	0	-0.083	-0.062	31.925	0.001	0.001	0.000	0.000	0.000	0.000
129	A	130	PHE	0	0.046	0.033	28.186	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	131	PRO	0	0.027	0.018	34.355	0.002	0.002	0.000	0.000	0.000	0.000
131	A	132	ARG	1	0.865	0.964	32.770	0.022	0.022	0.000	0.000	0.000	0.000
132	A	133	GLY	0	0.126	0.072	37.990	0.000	0.000	0.000	0.000	0.000	0.000
133	A	134	LYS	1	0.823	0.892	40.494	0.003	0.003	0.000	0.000	0.000	0.000
134	A	135	ILE	0	0.038	0.021	40.963	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	136	GLY	0	0.028	0.016	43.677	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	137	LYS	1	0.849	0.921	46.284	-0.010	-0.010	0.000	0.000	0.000	0.000
137	A	138	ASP	-1	-0.921	-0.973	47.533	0.012	0.012	0.000	0.000	0.000	0.000
138	A	139	GLU	-1	-0.821	-0.912	45.013	0.003	0.003	0.000	0.000	0.000	0.000
139	A	140	ASP	-1	-0.874	-0.939	42.952	0.007	0.007	0.000	0.000	0.000	0.000
140	A	141	ASP	-1	-0.904	-0.974	38.242	0.015	0.015	0.000	0.000	0.000	0.000
141	A	142	VAL	0	0.017	0.009	38.378	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	143	ALA	0	0.022	0.021	40.603	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	144	CYS	0	-0.041	-0.012	41.904	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	145	CYM	-1	-0.912	-0.936	37.848	-0.011	-0.011	0.000	0.000	0.000	0.000
145	A	146	ILE	0	-0.012	-0.023	40.404	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	147	ARG	1	0.923	0.972	42.778	0.000	0.000	0.000	0.000	0.000	0.000
147	A	148	GLU	-1	-0.828	-0.929	41.487	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	149	VAL	0	-0.018	0.009	39.323	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	150	LYS	1	0.844	0.936	42.147	0.008	0.008	0.000	0.000	0.000	0.000
150	A	151	GLU	-1	-0.973	-0.982	45.480	-0.010	-0.010	0.000	0.000	0.000	0.000
151	A	152	GLU	-1	-0.880	-0.961	40.635	-0.019	-0.019	0.000	0.000	0.000	0.000
152	A	153	THR	0	-0.191	-0.109	40.255	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	154	GLY	0	0.026	0.021	43.704	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	155	PHE	0	-0.032	-0.040	41.938	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	156	ASP	-1	-0.795	-0.876	42.904	-0.014	-0.014	0.000	0.000	0.000	0.000
156	A	157	LEU	0	-0.001	-0.009	38.380	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	158	THR	0	-0.019	-0.016	41.963	0.001	0.001	0.000	0.000	0.000	0.000
158	A	159	GLY	0	0.028	0.012	38.432	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	160	PHE	0	0.032	0.001	38.208	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	161	ILE	0	0.039	0.011	33.781	0.003	0.003	0.000	0.000	0.000	0.000
161	A	162	ASH	0	-0.019	-0.013	34.012	0.002	0.002	0.000	0.000	0.000	0.000
162	A	163	ALA	0	-0.016	0.014	34.358	0.001	0.001	0.000	0.000	0.000	0.000
163	A	164	ASP	-1	-0.900	-0.958	33.091	0.018	0.018	0.000	0.000	0.000	0.000
164	A	165	GLN	0	-0.062	-0.018	27.836	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	166	TYR	0	-0.032	-0.014	30.621	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	167	VAL	0	-0.023	-0.022	25.265	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	168	GLU	-1	-0.941	-0.969	28.101	0.035	0.035	0.000	0.000	0.000	0.000
168	A	169	ARG	1	0.997	0.994	21.749	-0.023	-0.023	0.000	0.000	0.000	0.000
169	A	170	ASN	0	0.013	0.030	28.222	-0.010	-0.010	0.000	0.000	0.000	0.000
170	A	171	MET	0	-0.065	-0.036	27.589	0.003	0.003	0.000	0.000	0.000	0.000
171	A	172	ASN	0	-0.022	-0.024	30.686	0.001	0.001	0.000	0.000	0.000	0.000
172	A	173	GLY	0	0.065	0.041	33.028	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	174	LYS	1	0.926	0.964	34.229	-0.007	-0.007	0.000	0.000	0.000	0.000
174	A	175	ASN	0	0.015	0.014	32.478	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	176	PHE	0	0.001	-0.010	31.124	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	177	LYS	1	0.919	0.967	31.227	-0.015	-0.015	0.000	0.000	0.000	0.000
177	A	178	ILE	0	-0.045	-0.004	30.577	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	179	PHE	0	0.045	0.008	30.919	0.002	0.002	0.000	0.000	0.000	0.000
179	A	180	LEU	0	-0.042	-0.019	27.398	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	181	VAL	0	0.042	0.019	31.650	0.002	0.002	0.000	0.000	0.000	0.000
181	A	182	LYS	1	0.899	0.957	31.718	0.045	0.045	0.000	0.000	0.000	0.000
182	A	183	GLY	0	-0.045	-0.015	33.828	0.003	0.003	0.000	0.000	0.000	0.000
183	A	184	VAL	0	0.039	0.020	37.000	0.004	0.004	0.000	0.000	0.000	0.000
184	A	185	PRO	0	-0.026	-0.006	38.684	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	186	GLU	-1	-0.974	-1.010	37.593	-0.068	-0.068	0.000	0.000	0.000	0.000
186	A	187	ASP	-1	-0.949	-0.975	39.775	-0.051	-0.051	0.000	0.000	0.000	0.000
187	A	188	PHE	0	-0.036	-0.002	43.311	0.001	0.001	0.000	0.000	0.000	0.000
188	A	189	GLU	-1	-0.960	-0.975	43.820	-0.038	-0.038	0.000	0.000	0.000	0.000
189	A	190	PHE	0	-0.007	-0.003	41.130	0.002	0.002	0.000	0.000	0.000	0.000
190	A	191	LYS	1	0.925	0.939	45.108	0.027	0.027	0.000	0.000	0.000	0.000
191	A	192	PRO	0	-0.008	0.013	46.302	0.001	0.001	0.000	0.000	0.000	0.000
192	A	193	GLU	-1	-0.890	-0.939	47.729	-0.020	-0.020	0.000	0.000	0.000	0.000
193	A	194	HIS	0	-0.003	0.001	49.122	0.002	0.002	0.000	0.000	0.000	0.000
194	A	195	LYS	1	0.899	0.954	50.490	0.012	0.012	0.000	0.000	0.000	0.000
195	A	196	ASN	0	0.022	0.009	47.304	0.001	0.001	0.000	0.000	0.000	0.000
196	A	204	LYN	0	0.115	0.062	31.246	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	205	ASP	-1	-0.945	-0.989	29.664	-0.100	-0.100	0.000	0.000	0.000	0.000
198	A	206	PHE	0	0.036	0.015	22.575	-0.007	-0.007	0.000	0.000	0.000	0.000
199	A	207	LYS	1	0.905	0.943	24.756	0.109	0.109	0.000	0.000	0.000	0.000
200	A	208	LYS	1	0.897	0.941	24.719	0.082	0.082	0.000	0.000	0.000	0.000
201	A	209	LEU	0	0.048	0.023	25.484	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	210	SER	0	-0.050	-0.014	20.525	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	211	LYS	1	0.956	0.966	20.400	0.194	0.194	0.000	0.000	0.000	0.000
204	A	212	ALA	0	-0.029	-0.009	21.674	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	213	ILE	0	0.016	0.010	19.874	0.005	0.005	0.000	0.000	0.000	0.000
206	A	214	THR	0	-0.034	-0.012	16.355	0.002	0.002	0.000	0.000	0.000	0.000
207	A	215	LYS	1	0.923	0.975	17.755	0.157	0.157	0.000	0.000	0.000	0.000
208	A	216	ASN	0	0.036	0.030	17.928	0.016	0.016	0.000	0.000	0.000	0.000
209	A	224	LEU	0	0.012	-0.010	28.485	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	225	VAL	0	0.069	0.050	27.124	0.001	0.001	0.000	0.000	0.000	0.000
211	A	226	ASN	0	-0.021	-0.012	24.857	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	227	SER	0	-0.066	-0.036	22.613	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	228	MET	0	0.028	0.014	22.050	0.003	0.003	0.000	0.000	0.000	0.000
214	A	229	ILE	0	0.043	0.022	19.123	-0.008	-0.008	0.000	0.000	0.000	0.000
215	A	230	ARG	1	0.937	0.963	12.010	0.181	0.181	0.000	0.000	0.000	0.000
216	A	231	PRO	0	0.087	0.056	19.060	-0.013	-0.013	0.000	0.000	0.000	0.000
217	A	232	LEU	0	0.055	0.019	21.418	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	233	SER	0	-0.105	-0.042	19.272	-0.016	-0.016	0.000	0.000	0.000	0.000
219	A	234	LEU	0	-0.026	-0.020	17.686	-0.018	-0.018	0.000	0.000	0.000	0.000
220	A	235	TYR	0	0.067	0.045	20.638	0.000	0.000	0.000	0.000	0.000	0.000
221	A	236	VAL	0	-0.040	-0.019	23.083	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	237	LYS	1	0.845	0.904	15.206	0.224	0.224	0.000	0.000	0.000	0.000
223	A	238	ASN	0	-0.033	-0.015	21.619	-0.010	-0.010	0.000	0.000	0.000	0.000
224	A	239	GLU	-1	-0.890	-0.939	23.631	-0.051	-0.051	0.000	0.000	0.000	0.000
225	A	240	LYS	1	0.903	0.975	24.759	0.136	0.136	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)