FMO DATABASE

FMODB ID: LNG59

Calculation Name: 2EKC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2EKC

Chain ID: A

ChEMBL ID:

UniProt ID: O67502

Base Structure: X-ray

Registration Date: 2023-09-23

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	OptAll
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	252
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3503676.457827
FMO2-HF: Nuclear repulsion	3404067.957153
FMO2-HF: Total energy	-99608.500674
FMO2-MP2: Total energy	-99900.778568

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:MET)

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

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.
-17.976	-23.357	30.554	-12.669	-12.506	-0.061

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.091 / q_NPA : -0.031

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	ARG	1	0.839	0.890	3.785	-1.605	-0.522	0.015	-0.128	-0.970	0.003
4	A	4	ILE	0	-0.011	0.008	4.412	0.129	0.319	-0.001	-0.018	-0.171	0.000
5	A	5	SER	0	0.006	-0.015	1.815	-2.020	-5.454	11.965	-5.276	-3.255	0.008
6	A	6	ASP	-1	-0.902	-0.937	4.017	-2.980	-2.872	0.001	-0.044	-0.065	0.000
7	A	7	LYS	1	0.803	0.899	6.121	0.833	0.833	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.013	-0.025	7.168	0.193	0.193	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.071	-0.037	6.682	0.300	0.300	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.809	-0.897	9.236	-0.304	-0.304	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.055	-0.024	11.650	0.074	0.074	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.939	0.983	9.280	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.968	-0.971	13.535	-0.260	-0.260	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.813	0.896	15.273	0.199	0.199	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.881	0.963	17.035	0.090	0.090	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.804	-0.895	16.933	-0.095	-0.095	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.821	0.910	15.809	-0.072	-0.072	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.020	-0.003	12.679	-0.030	-0.030	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.034	-0.011	14.813	0.038	0.038	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.012	-0.002	14.026	-0.025	-0.025	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.010	-0.023	16.506	0.012	0.012	0.000	0.000	0.000	0.000
22	A	22	TYR	0	-0.058	-0.045	18.598	0.002	0.002	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.018	-0.022	20.580	-0.012	-0.012	0.000	0.000	0.000	0.000
24	A	24	MET	0	-0.010	0.016	22.125	0.012	0.012	0.000	0.000	0.000	0.000
25	A	25	VAL	0	0.007	0.007	22.223	-0.013	-0.013	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.028	-0.002	25.124	0.004	0.004	0.000	0.000	0.000	0.000
27	A	27	TYR	0	-0.033	0.017	28.466	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	28	PRO	0	-0.015	-0.021	29.635	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.738	-0.841	32.046	0.015	0.015	0.000	0.000	0.000	0.000
30	A	30	TYR	0	0.024	0.011	24.463	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.796	-0.863	28.621	-0.009	-0.009	0.000	0.000	0.000	0.000
32	A	32	THR	0	0.002	-0.036	30.135	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.048	-0.011	26.677	0.000	0.000	0.000	0.000	0.000	0.000
34	A	34	LEU	0	0.044	0.016	24.056	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.799	0.884	25.913	0.003	0.003	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.014	0.002	26.993	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	37	PHE	0	0.040	-0.007	19.903	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.812	0.890	22.209	0.046	0.046	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.783	-0.859	23.756	-0.052	-0.052	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.006	-0.001	20.911	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.006	0.018	17.337	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.832	0.904	20.547	0.036	0.036	0.000	0.000	0.000	0.000
43	A	43	ASN	0	-0.113	-0.070	23.362	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	44	GLY	0	-0.008	0.000	20.023	0.005	0.005	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.053	-0.025	16.545	0.014	0.014	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.760	-0.856	13.158	-0.143	-0.143	0.000	0.000	0.000	0.000
47	A	47	ILE	0	0.019	-0.003	9.954	-0.056	-0.056	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.012	-0.001	13.100	0.023	0.023	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.876	-0.946	14.730	0.226	0.226	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.011	-0.017	16.292	-0.022	-0.022	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.020	0.011	18.381	0.026	0.026	0.000	0.000	0.000	0.000
52	A	52	PHE	0	0.000	-0.019	20.691	-0.019	-0.019	0.000	0.000	0.000	0.000
53	A	53	PRO	0	-0.013	-0.014	22.347	0.006	0.006	0.000	0.000	0.000	0.000
54	A	54	PHE	0	0.005	-0.007	25.313	0.003	0.003	0.000	0.000	0.000	0.000
55	A	55	SER	0	0.010	-0.012	27.310	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.936	-0.959	29.394	0.098	0.098	0.000	0.000	0.000	0.000
57	A	57	PRO	0	-0.001	0.017	27.321	0.009	0.009	0.000	0.000	0.000	0.000
58	A	58	VAL	0	0.012	-0.013	27.433	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	ALA	0	-0.002	0.006	24.455	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.782	-0.834	24.729	0.142	0.142	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.012	0.004	26.755	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	62	PRO	0	0.048	0.006	29.456	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	63	THR	0	-0.049	-0.028	30.224	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	64	ILE	0	0.003	0.002	25.114	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	65	GLN	0	-0.034	-0.009	28.542	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	66	VAL	0	0.018	0.004	30.508	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	67	ALA	0	-0.009	-0.004	28.384	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	68	HIS	0	0.016	-0.003	24.230	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.801	-0.883	29.104	0.051	0.051	0.000	0.000	0.000	0.000
70	A	70	VAL	0	-0.023	-0.026	32.848	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	71	ALA	0	-0.012	0.004	28.806	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	72	LEU	0	0.006	-0.003	28.867	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.750	0.874	31.809	-0.052	-0.052	0.000	0.000	0.000	0.000
74	A	74	ASN	0	-0.093	-0.047	32.437	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	75	GLY	0	-0.022	-0.002	32.654	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	76	ILE	0	-0.073	-0.026	26.233	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.786	0.860	26.688	-0.041	-0.041	0.000	0.000	0.000	0.000
78	A	78	PHE	0	-0.003	-0.003	17.628	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.811	-0.920	21.699	0.080	0.080	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.755	-0.845	22.757	0.041	0.041	0.000	0.000	0.000	0.000
81	A	81	VAL	0	-0.003	-0.006	19.454	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.005	0.003	16.352	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.826	-0.892	18.982	0.002	0.002	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.051	-0.006	20.280	-0.019	-0.019	0.000	0.000	0.000	0.000
85	A	85	SER	0	-0.014	-0.025	15.356	-0.012	-0.012	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.746	-0.862	16.577	-0.057	-0.057	0.000	0.000	0.000	0.000
87	A	87	THR	0	-0.100	-0.050	17.621	-0.036	-0.036	0.000	0.000	0.000	0.000
88	A	88	LEU	0	0.020	0.002	18.364	-0.022	-0.022	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.761	0.887	11.118	0.047	0.047	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.804	0.875	15.504	0.021	0.021	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.849	-0.895	18.042	-0.088	-0.088	0.000	0.000	0.000	0.000
92	A	92	PHE	0	-0.010	-0.007	16.800	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	93	PRO	0	0.030	0.024	13.822	0.014	0.014	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.860	-0.932	11.308	-0.593	-0.593	0.000	0.000	0.000	0.000
95	A	95	ILE	0	-0.028	-0.002	10.698	-0.077	-0.077	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.002	0.012	7.964	0.083	0.083	0.000	0.000	0.000	0.000
97	A	97	PHE	0	-0.041	-0.026	10.063	0.020	0.020	0.000	0.000	0.000	0.000
98	A	98	LEU	0	0.014	0.002	9.269	0.117	0.117	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.006	0.001	12.486	-0.050	-0.050	0.000	0.000	0.000	0.000
100	A	100	MET	0	-0.004	0.024	15.170	0.030	0.030	0.000	0.000	0.000	0.000
101	A	101	THR	0	0.015	-0.028	17.027	-0.033	-0.033	0.000	0.000	0.000	0.000
102	A	102	TYR	0	-0.016	-0.020	19.471	0.016	0.016	0.000	0.000	0.000	0.000
103	A	103	TYR	0	0.014	-0.066	18.763	0.012	0.012	0.000	0.000	0.000	0.000
104	A	104	ASN	0	-0.015	0.001	21.579	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	105	PRO	0	-0.002	-0.011	22.342	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	106	ILE	0	0.018	0.018	16.896	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	107	PHE	0	0.010	0.007	20.682	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.939	0.972	22.985	-0.119	-0.119	0.000	0.000	0.000	0.000
109	A	109	ILE	0	-0.072	-0.018	21.375	-0.016	-0.016	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.045	0.032	22.073	-0.014	-0.014	0.000	0.000	0.000	0.000
111	A	111	LEU	0	0.045	0.020	17.061	0.005	0.005	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.744	-0.846	16.587	0.237	0.237	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.858	0.931	16.641	-0.099	-0.099	0.000	0.000	0.000	0.000
114	A	114	PHE	0	0.055	0.023	16.135	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	115	CYS	0	-0.013	0.005	12.587	0.024	0.024	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.823	0.880	12.922	-0.057	-0.057	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.014	-0.007	13.987	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	118	SER	0	0.018	-0.014	13.217	-0.030	-0.030	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.774	0.896	4.311	-2.800	-2.546	0.011	-0.053	-0.212	0.000
120	A	120	GLU	-1	-0.817	-0.872	11.089	0.024	0.024	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.781	0.870	13.444	-0.071	-0.071	0.000	0.000	0.000	0.000
122	A	122	GLY	0	0.016	0.021	11.526	-0.027	-0.027	0.000	0.000	0.000	0.000
123	A	123	ILE	0	-0.012	0.004	10.900	-0.029	-0.029	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.757	-0.880	6.769	0.465	0.465	0.000	0.000	0.000	0.000
125	A	125	GLY	0	0.051	0.025	6.832	0.450	0.450	0.000	0.000	0.000	0.000
126	A	126	PHE	0	-0.035	-0.029	8.971	-0.120	-0.120	0.000	0.000	0.000	0.000
127	A	127	ILE	0	0.016	0.012	12.166	0.031	0.031	0.000	0.000	0.000	0.000
128	A	128	VAL	0	0.016	-0.001	14.899	-0.030	-0.030	0.000	0.000	0.000	0.000
129	A	129	PRO	0	-0.046	-0.016	17.774	0.009	0.009	0.000	0.000	0.000	0.000
130	A	130	ASP	-1	-0.810	-0.907	20.542	0.192	0.192	0.000	0.000	0.000	0.000
131	A	131	LEU	0	-0.035	-0.009	16.721	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.032	0.032	20.811	0.007	0.007	0.000	0.000	0.000	0.000
133	A	133	PRO	0	-0.037	-0.033	21.162	0.017	0.017	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.913	-0.968	21.234	0.197	0.197	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.838	-0.882	20.751	0.187	0.187	0.000	0.000	0.000	0.000
136	A	136	ALA	0	-0.038	-0.016	17.251	0.021	0.021	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-0.815	-0.899	15.784	0.423	0.423	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.913	-0.949	15.462	0.220	0.220	0.000	0.000	0.000	0.000
139	A	139	LEU	0	0.010	0.000	14.207	0.018	0.018	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.809	0.889	11.535	-0.408	-0.408	0.000	0.000	0.000	0.000
141	A	141	ALA	0	-0.026	0.001	10.737	0.062	0.062	0.000	0.000	0.000	0.000
142	A	142	VAL	0	-0.001	-0.010	11.818	0.012	0.012	0.000	0.000	0.000	0.000
143	A	143	MET	0	-0.007	0.005	9.433	-0.016	-0.016	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.980	0.996	6.668	-0.115	-0.115	0.000	0.000	0.000	0.000
145	A	145	LYS	1	0.759	0.874	7.644	-0.142	-0.142	0.000	0.000	0.000	0.000
146	A	146	TYR	0	-0.050	-0.047	9.457	-0.138	-0.138	0.000	0.000	0.000	0.000
147	A	147	VAL	0	-0.017	-0.014	2.749	0.434	-0.741	3.515	-0.482	-1.859	0.000
148	A	148	LEU	0	-0.048	-0.007	5.012	1.045	1.259	0.002	-0.036	-0.181	0.000
149	A	149	SER	0	0.002	-0.045	4.075	-0.178	-0.040	-0.001	-0.014	-0.123	0.000
150	A	150	PHE	0	0.009	-0.024	6.013	-0.214	-0.214	0.000	0.000	0.000	0.000
151	A	151	VAL	0	0.006	0.004	8.728	0.111	0.111	0.000	0.000	0.000	0.000
152	A	152	PRO	0	-0.046	-0.003	10.800	-0.097	-0.097	0.000	0.000	0.000	0.000
153	A	153	LEU	0	0.026	0.004	13.968	0.000	0.000	0.000	0.000	0.000	0.000
154	A	154	GLY	0	-0.014	-0.006	17.153	0.002	0.002	0.000	0.000	0.000	0.000
155	A	155	ALA	0	0.041	0.018	19.743	-0.021	-0.021	0.000	0.000	0.000	0.000
156	A	156	PRO	0	0.051	0.022	23.046	0.009	0.009	0.000	0.000	0.000	0.000
157	A	157	THR	0	-0.059	-0.042	25.357	-0.011	-0.011	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.001	0.020	21.839	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	159	THR	0	0.054	0.016	23.949	0.008	0.008	0.000	0.000	0.000	0.000
160	A	160	ARG	1	0.842	0.873	22.860	-0.206	-0.206	0.000	0.000	0.000	0.000
161	A	161	LYS	1	0.966	0.980	21.545	-0.172	-0.172	0.000	0.000	0.000	0.000
162	A	162	ARG	1	0.958	0.986	19.593	-0.279	-0.279	0.000	0.000	0.000	0.000
163	A	163	ILE	0	0.062	0.030	18.269	0.025	0.025	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.848	0.916	16.871	-0.356	-0.356	0.000	0.000	0.000	0.000
165	A	165	LEU	0	-0.036	-0.025	15.729	0.049	0.049	0.000	0.000	0.000	0.000
166	A	166	ILE	0	-0.026	-0.010	14.783	0.028	0.028	0.000	0.000	0.000	0.000
167	A	167	CYS	0	-0.043	-0.008	12.487	0.207	0.207	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.825	-0.905	10.929	0.648	0.648	0.000	0.000	0.000	0.000
169	A	169	ALA	0	-0.045	-0.016	11.250	0.007	0.007	0.000	0.000	0.000	0.000
170	A	170	ALA	0	0.011	0.017	9.140	-0.024	-0.024	0.000	0.000	0.000	0.000
171	A	171	ASP	-1	-0.871	-0.902	3.876	0.999	1.165	0.001	-0.025	-0.143	0.000
172	A	172	GLU	-1	-0.733	-0.857	1.850	-10.942	-13.893	15.047	-6.589	-5.507	-0.072
173	A	173	MET	0	-0.024	0.000	4.984	-0.403	-0.377	-0.001	-0.004	-0.020	0.000
174	A	174	THR	0	0.005	-0.012	8.394	-0.062	-0.062	0.000	0.000	0.000	0.000
175	A	175	TYR	0	0.056	0.031	12.147	-0.066	-0.066	0.000	0.000	0.000	0.000
176	A	176	PHE	0	-0.011	-0.013	15.312	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	177	VAL	0	0.019	0.021	18.911	-0.022	-0.022	0.000	0.000	0.000	0.000
178	A	178	SER	0	0.023	-0.017	22.306	0.002	0.002	0.000	0.000	0.000	0.000
179	A	179	VAL	0	0.025	0.004	24.520	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	180	THR	0	-0.019	-0.009	26.794	0.009	0.009	0.000	0.000	0.000	0.000
181	A	181	GLY	0	-0.036	-0.013	28.266	-0.013	-0.013	0.000	0.000	0.000	0.000
182	A	191	TYR	0	0.038	-0.003	26.583	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	192	GLU	-1	-0.788	-0.881	27.037	0.132	0.132	0.000	0.000	0.000	0.000
184	A	193	ARG	1	0.886	0.945	27.976	-0.132	-0.132	0.000	0.000	0.000	0.000
185	A	194	ILE	0	-0.007	0.008	21.006	0.011	0.011	0.000	0.000	0.000	0.000
186	A	195	LYS	1	0.848	0.916	23.176	-0.113	-0.113	0.000	0.000	0.000	0.000
187	A	196	LYS	1	0.828	0.888	23.640	-0.125	-0.125	0.000	0.000	0.000	0.000
188	A	197	LYS	1	0.754	0.882	21.978	-0.215	-0.215	0.000	0.000	0.000	0.000
189	A	198	VAL	0	0.041	0.013	18.257	0.027	0.027	0.000	0.000	0.000	0.000
190	A	199	GLU	-1	-0.787	-0.871	19.892	0.177	0.177	0.000	0.000	0.000	0.000
191	A	200	GLU	-1	-0.799	-0.886	21.815	0.226	0.226	0.000	0.000	0.000	0.000
192	A	201	TYR	0	-0.063	-0.050	12.127	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	202	ARG	1	0.805	0.860	14.265	-0.315	-0.315	0.000	0.000	0.000	0.000
194	A	203	GLU	-1	-0.829	-0.872	18.510	0.232	0.232	0.000	0.000	0.000	0.000
195	A	204	LEU	0	-0.103	-0.058	18.433	-0.009	-0.009	0.000	0.000	0.000	0.000
196	A	206	ASP	-1	-0.867	-0.920	11.234	0.661	0.661	0.000	0.000	0.000	0.000
197	A	207	LYS	1	0.801	0.893	7.054	-1.816	-1.816	0.000	0.000	0.000	0.000
198	A	208	PRO	0	0.022	0.032	7.592	-0.215	-0.215	0.000	0.000	0.000	0.000
199	A	209	VAL	0	-0.027	-0.011	10.501	0.051	0.051	0.000	0.000	0.000	0.000
200	A	210	VAL	0	-0.024	0.002	12.659	-0.074	-0.074	0.000	0.000	0.000	0.000
201	A	211	VAL	0	-0.001	-0.013	15.247	0.017	0.017	0.000	0.000	0.000	0.000
202	A	212	GLY	0	0.082	0.044	18.940	-0.024	-0.024	0.000	0.000	0.000	0.000
203	A	213	PHE	0	0.007	-0.006	21.033	0.002	0.002	0.000	0.000	0.000	0.000
204	A	214	GLY	0	-0.009	0.014	24.761	0.002	0.002	0.000	0.000	0.000	0.000
205	A	215	VAL	0	-0.004	-0.008	22.389	-0.010	-0.010	0.000	0.000	0.000	0.000
206	A	216	SER	0	-0.062	-0.035	25.708	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	217	LYS	1	0.821	0.900	28.096	-0.049	-0.049	0.000	0.000	0.000	0.000
208	A	218	LYS	1	0.859	0.913	27.261	0.004	0.004	0.000	0.000	0.000	0.000
209	A	219	GLU	-1	-0.790	-0.885	27.093	0.040	0.040	0.000	0.000	0.000	0.000
210	A	220	HIS	0	0.061	0.039	26.590	0.005	0.005	0.000	0.000	0.000	0.000
211	A	221	ALA	0	0.013	0.006	23.014	0.012	0.012	0.000	0.000	0.000	0.000
212	A	222	ARG	1	0.843	0.914	22.871	-0.021	-0.021	0.000	0.000	0.000	0.000
213	A	223	GLU	-1	-0.941	-0.989	24.757	0.079	0.079	0.000	0.000	0.000	0.000
214	A	224	ILE	0	-0.012	0.003	20.726	0.010	0.010	0.000	0.000	0.000	0.000
215	A	225	GLY	0	0.045	0.031	19.962	0.019	0.019	0.000	0.000	0.000	0.000
216	A	226	SER	0	-0.077	-0.050	20.765	0.003	0.003	0.000	0.000	0.000	0.000
217	A	227	PHE	0	-0.012	-0.015	20.864	0.004	0.004	0.000	0.000	0.000	0.000
218	A	228	ALA	0	-0.012	0.012	17.371	0.036	0.036	0.000	0.000	0.000	0.000
219	A	229	ASP	-1	-0.750	-0.840	12.946	0.364	0.364	0.000	0.000	0.000	0.000
220	A	230	GLY	0	0.022	-0.003	14.518	-0.051	-0.051	0.000	0.000	0.000	0.000
221	A	231	VAL	0	-0.066	-0.016	16.018	0.029	0.029	0.000	0.000	0.000	0.000
222	A	232	VAL	0	0.034	0.016	16.530	-0.015	-0.015	0.000	0.000	0.000	0.000
223	A	233	VAL	0	-0.023	-0.013	19.145	0.000	0.000	0.000	0.000	0.000	0.000
224	A	234	GLY	0	0.102	0.043	21.696	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	235	SER	0	-0.017	-0.002	23.981	-0.008	-0.008	0.000	0.000	0.000	0.000
226	A	236	ALA	0	0.011	-0.005	27.485	-0.006	-0.006	0.000	0.000	0.000	0.000
227	A	237	LEU	0	0.010	0.017	22.544	-0.007	-0.007	0.000	0.000	0.000	0.000
228	A	238	VAL	0	0.073	0.026	25.920	-0.007	-0.007	0.000	0.000	0.000	0.000
229	A	239	LYS	1	0.938	0.974	28.432	-0.045	-0.045	0.000	0.000	0.000	0.000
230	A	240	LEU	0	-0.037	-0.010	29.995	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	241	ALA	0	0.042	0.019	28.691	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	242	GLY	0	0.017	0.003	30.853	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	243	GLN	0	-0.077	-0.041	33.567	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	244	LYS	1	0.872	0.921	33.856	-0.015	-0.015	0.000	0.000	0.000	0.000
235	A	245	LYS	1	0.842	0.936	34.247	-0.017	-0.017	0.000	0.000	0.000	0.000
236	A	246	ILE	0	0.014	-0.011	29.505	0.001	0.001	0.000	0.000	0.000	0.000
237	A	247	GLU	-1	-0.855	-0.921	30.456	-0.019	-0.019	0.000	0.000	0.000	0.000
238	A	248	ASP	-1	-0.832	-0.909	31.597	0.005	0.005	0.000	0.000	0.000	0.000
239	A	249	LEU	0	-0.022	0.003	26.100	0.002	0.002	0.000	0.000	0.000	0.000
240	A	250	GLY	0	0.054	0.021	26.921	0.001	0.001	0.000	0.000	0.000	0.000
241	A	251	ASN	0	-0.054	-0.039	27.479	-0.008	-0.008	0.000	0.000	0.000	0.000
242	A	252	LEU	0	0.002	0.008	27.297	0.000	0.000	0.000	0.000	0.000	0.000
243	A	253	VAL	0	-0.002	-0.002	22.190	0.005	0.005	0.000	0.000	0.000	0.000
244	A	254	LYS	1	0.889	0.947	24.114	0.029	0.029	0.000	0.000	0.000	0.000
245	A	255	GLU	-1	-0.860	-0.917	25.996	0.009	0.009	0.000	0.000	0.000	0.000
246	A	256	LEU	0	-0.024	-0.030	23.518	0.005	0.005	0.000	0.000	0.000	0.000
247	A	257	LYS	1	0.814	0.897	17.083	0.072	0.072	0.000	0.000	0.000	0.000
248	A	258	GLU	-1	-0.897	-0.936	22.690	-0.020	-0.020	0.000	0.000	0.000	0.000
249	A	259	GLY	0	-0.028	-0.008	25.044	0.002	0.002	0.000	0.000	0.000	0.000
250	A	260	LEU	0	-0.061	-0.024	19.135	0.014	0.014	0.000	0.000	0.000	0.000
251	A	261	ARG	1	0.921	0.948	19.991	0.050	0.050	0.000	0.000	0.000	0.000
252	A	262	GLU	-1	-0.835	-0.884	21.685	0.066	0.066	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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