FMO DATABASE

FMODB ID: 14J4Z

Calculation Name: 4EQ6-A-Xray321

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4EQ6

Chain ID: A

ChEMBL ID:

UniProt ID: P40465

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:

Apendix: None

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
Remarks	Structural optimization was performed under the unconstrained condition of hydrogen and heavy atoms fixed using MOE with Auto-FMO protocol as OptH.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	197
LigandResidueName
LigandFragmentNumber	0
LigandCharge	DGL=-1
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2323209.392543
FMO2-HF: Nuclear repulsion	2243856.664173
FMO2-HF: Total energy	-79352.72837
FMO2-MP2: Total energy	-79585.640107

3D Structure Molmil

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:0:ACE )

Summations of interaction energy for fragment #1(A:0: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.
-5.077	-3.39	0.385	-0.856	-1.215	-0.004

Interaction energy analysis for fragmet #1(A:0:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.061 / q_NPA : -0.044

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	2	GLU	-1	-0.878	-0.923	3.817	0.349	1.226	-0.006	-0.360	-0.511	-0.001
4	A	3	TYR	0	0.033	-0.018	6.891	0.024	0.024	0.000	0.000	0.000	0.000
5	A	4	GLU	-1	-0.928	-0.983	10.227	-0.356	-0.356	0.000	0.000	0.000	0.000
6	A	5	ASP	-1	-0.915	-0.940	8.476	-0.986	-0.986	0.000	0.000	0.000	0.000
7	A	6	LEU	0	-0.119	-0.049	7.482	-0.052	-0.052	0.000	0.000	0.000	0.000
8	A	7	GLU	-1	-0.900	-0.942	10.619	-0.406	-0.406	0.000	0.000	0.000	0.000
9	A	8	LEU	0	-0.065	-0.025	13.567	0.011	0.011	0.000	0.000	0.000	0.000
10	A	9	ILE	0	-0.045	-0.031	14.981	0.029	0.029	0.000	0.000	0.000	0.000
11	A	10	THR	0	0.002	0.016	9.130	-0.049	-0.049	0.000	0.000	0.000	0.000
12	A	11	ILE	0	-0.022	-0.012	12.240	0.052	0.052	0.000	0.000	0.000	0.000
13	A	12	TRP	0	-0.003	-0.001	4.598	-0.157	-0.127	0.000	-0.016	-0.015	0.000
14	A	13	PRO	0	-0.013	-0.013	9.934	0.083	0.083	0.000	0.000	0.000	0.000
15	A	14	SER	0	-0.036	-0.024	10.702	0.046	0.046	0.000	0.000	0.000	0.000
16	A	15	PRO	0	0.050	0.069	7.820	0.110	0.110	0.000	0.000	0.000	0.000
17	A	16	THR	0	0.005	-0.017	8.803	0.010	0.010	0.000	0.000	0.000	0.000
18	A	17	LYS	1	1.019	0.989	9.280	-0.156	-0.156	0.000	0.000	0.000	0.000
19	A	18	ASN	0	-0.034	-0.022	10.164	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	19	LYS	1	1.018	1.008	3.676	-3.818	-3.693	0.001	-0.044	-0.082	0.000
21	A	20	LEU	0	0.074	0.066	5.345	0.226	0.226	0.000	0.000	0.000	0.000
22	A	21	CYS	0	-0.060	-0.030	7.598	-0.126	-0.126	0.000	0.000	0.000	0.000
23	A	22	GLN	0	-0.018	-0.014	5.353	0.561	0.561	0.000	0.000	0.000	0.000
24	A	23	PHE	0	0.050	0.034	4.079	0.013	0.121	0.001	-0.034	-0.075	0.000
25	A	24	ILE	0	0.027	0.012	5.413	-0.331	-0.331	0.000	0.000	0.000	0.000
26	A	25	LYS	1	0.885	0.949	9.156	-0.322	-0.322	0.000	0.000	0.000	0.000
27	A	26	GLN	0	-0.026	-0.028	3.781	0.274	0.603	0.006	-0.115	-0.218	-0.001
28	A	27	ASN	0	0.011	0.004	6.151	-0.114	-0.114	0.000	0.000	0.000	0.000
29	A	28	LEU	0	-0.053	-0.033	9.496	-0.010	-0.010	0.000	0.000	0.000	0.000
30	A	29	SER	0	-0.076	-0.026	11.337	0.012	0.012	0.000	0.000	0.000	0.000
31	A	30	LYS	1	0.977	1.019	12.068	0.299	0.299	0.000	0.000	0.000	0.000
32	A	31	DGL	-1	-0.870	-0.933	13.744	-0.038	-0.038	0.000	0.000	0.000	0.000
33	A	32	HIS	0	-0.032	-0.028	17.330	-0.025	-0.025	0.000	0.000	0.000	0.000
34	A	33	VAL	0	0.025	0.026	15.459	-0.011	-0.011	0.000	0.000	0.000	0.000
35	A	34	VAL	0	-0.034	-0.014	18.574	0.021	0.021	0.000	0.000	0.000	0.000
36	A	35	THR	0	0.024	0.015	12.701	-0.011	-0.011	0.000	0.000	0.000	0.000
37	A	36	GLN	0	-0.037	-0.026	16.134	0.032	0.032	0.000	0.000	0.000	0.000
38	A	37	LEU	0	-0.016	0.006	11.642	-0.030	-0.030	0.000	0.000	0.000	0.000
39	A	38	PHE	0	-0.006	-0.009	15.044	0.038	0.038	0.000	0.000	0.000	0.000
40	A	39	PHE	0	0.009	0.000	13.189	-0.017	-0.017	0.000	0.000	0.000	0.000
41	A	40	ILE	0	-0.015	-0.009	16.605	0.016	0.016	0.000	0.000	0.000	0.000
42	A	41	ASP	-1	-0.658	-0.783	18.097	0.034	0.034	0.000	0.000	0.000	0.000
43	A	42	ALA	0	-0.007	0.009	19.806	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	43	THR	0	-0.117	-0.111	20.624	0.001	0.001	0.000	0.000	0.000	0.000
45	A	44	SER	0	-0.056	-0.014	21.673	0.006	0.006	0.000	0.000	0.000	0.000
46	A	45	SER	0	-0.038	-0.048	18.389	0.006	0.006	0.000	0.000	0.000	0.000
47	A	46	PHE	0	-0.001	0.016	13.991	0.027	0.027	0.000	0.000	0.000	0.000
48	A	47	PRO	0	-0.014	0.007	12.997	0.001	0.001	0.000	0.000	0.000	0.000
49	A	48	LEU	0	0.055	0.007	15.925	0.031	0.031	0.000	0.000	0.000	0.000
50	A	49	SER	0	0.016	0.009	18.375	0.015	0.015	0.000	0.000	0.000	0.000
51	A	50	GLN	0	-0.006	-0.025	14.555	0.002	0.002	0.000	0.000	0.000	0.000
52	A	51	PHE	0	0.066	0.019	12.144	0.037	0.037	0.000	0.000	0.000	0.000
53	A	52	GLN	0	0.018	0.011	15.164	0.000	0.000	0.000	0.000	0.000	0.000
54	A	53	LYS	1	0.901	0.968	15.851	-0.344	-0.344	0.000	0.000	0.000	0.000
55	A	54	LEU	0	-0.069	-0.054	11.155	0.003	0.003	0.000	0.000	0.000	0.000
56	A	55	VAL	0	-0.022	0.003	12.862	0.019	0.019	0.000	0.000	0.000	0.000
57	A	56	PRO	0	0.048	0.039	15.720	-0.033	-0.033	0.000	0.000	0.000	0.000
58	A	57	PRO	0	0.009	0.006	19.548	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	58	THR	0	-0.020	-0.012	21.517	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	59	LEU	0	-0.026	0.005	19.077	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	60	PRO	0	0.071	0.028	21.593	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	61	GLU	-1	-0.903	-0.957	17.608	0.106	0.106	0.000	0.000	0.000	0.000
63	A	62	ASN	0	-0.007	-0.024	16.470	0.007	0.007	0.000	0.000	0.000	0.000
64	A	63	VAL	0	0.002	0.011	18.592	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	64	ARG	1	0.908	0.927	16.428	0.044	0.044	0.000	0.000	0.000	0.000
66	A	65	ILE	0	-0.002	0.003	13.526	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	66	TYR	0	-0.059	-0.054	17.159	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	67	GLU	-1	-0.915	-0.945	19.292	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	68	ASN	0	-0.055	-0.007	17.821	-0.023	-0.023	0.000	0.000	0.000	0.000
70	A	69	ILE	0	0.018	0.024	14.645	-0.017	-0.017	0.000	0.000	0.000	0.000
71	A	70	ARG	1	0.822	0.889	17.719	0.039	0.039	0.000	0.000	0.000	0.000
72	A	71	ILE	0	0.011	0.009	18.056	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	72	ASN	0	-0.016	-0.027	20.637	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	73	THR	0	-0.002	0.016	21.568	0.005	0.005	0.000	0.000	0.000	0.000
75	A	74	CYS	0	-0.018	0.000	23.046	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	75	LEU	0	0.036	0.002	24.563	0.002	0.002	0.000	0.000	0.000	0.000
77	A	76	ASP	-1	-0.851	-0.914	27.278	-0.025	-0.025	0.000	0.000	0.000	0.000
78	A	77	LEU	0	0.011	-0.009	25.553	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	78	GLU	-1	-0.859	-0.927	27.668	-0.042	-0.042	0.000	0.000	0.000	0.000
80	A	79	GLU	-1	-0.862	-0.927	27.410	-0.023	-0.023	0.000	0.000	0.000	0.000
81	A	80	LEU	0	0.046	0.011	21.243	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	81	SER	0	-0.029	0.001	25.065	-0.011	-0.011	0.000	0.000	0.000	0.000
83	A	82	ALA	0	0.016	-0.003	27.504	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	83	ILE	0	-0.045	-0.026	22.348	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	84	THR	0	0.012	0.005	23.726	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	85	VAL	0	-0.054	-0.026	24.734	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	86	LYS	1	0.967	0.991	25.455	0.043	0.043	0.000	0.000	0.000	0.000
88	A	87	LEU	0	0.027	0.008	20.219	0.000	0.000	0.000	0.000	0.000	0.000
89	A	88	LEU	0	0.007	0.004	24.089	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	89	GLN	0	-0.034	-0.025	26.183	0.002	0.002	0.000	0.000	0.000	0.000
91	A	90	ILE	0	-0.004	0.000	23.638	0.002	0.002	0.000	0.000	0.000	0.000
92	A	91	LEU	0	0.009	0.004	21.100	0.002	0.002	0.000	0.000	0.000	0.000
93	A	92	SER	0	-0.007	-0.005	25.239	0.000	0.000	0.000	0.000	0.000	0.000
94	A	93	MET	0	-0.033	-0.018	28.786	0.005	0.005	0.000	0.000	0.000	0.000
95	A	94	ASN	0	-0.023	0.000	25.208	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	95	LYS	1	0.874	0.912	24.520	0.141	0.141	0.000	0.000	0.000	0.000
97	A	96	ILE	0	-0.027	-0.017	28.736	0.004	0.004	0.000	0.000	0.000	0.000
98	A	97	ASN	0	-0.075	-0.047	31.139	0.005	0.005	0.000	0.000	0.000	0.000
99	A	98	ALA	0	0.002	0.025	28.820	0.004	0.004	0.000	0.000	0.000	0.000
100	A	99	GLN	0	-0.027	0.002	30.413	0.002	0.002	0.000	0.000	0.000	0.000
101	A	100	NME	0	-0.043	-0.021	33.710	0.004	0.004	0.000	0.000	0.000	0.000
102	A	107	ACE	0	-0.006	-0.024	22.268	0.000	0.000	0.000	0.000	0.000	0.000
103	A	108	GLU	-1	-0.942	-0.953	22.593	-0.099	-0.099	0.000	0.000	0.000	0.000
104	A	109	PRO	0	0.062	0.057	20.324	0.000	0.000	0.000	0.000	0.000	0.000
105	A	110	LEU	0	-0.041	-0.016	20.028	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	111	LYS	1	0.848	0.932	15.333	0.255	0.255	0.000	0.000	0.000	0.000
107	A	112	ILE	0	0.004	-0.004	16.286	0.016	0.016	0.000	0.000	0.000	0.000
108	A	113	ILE	0	0.032	0.015	9.873	-0.035	-0.035	0.000	0.000	0.000	0.000
109	A	114	LEU	0	-0.032	-0.010	13.755	0.061	0.061	0.000	0.000	0.000	0.000
110	A	115	TYR	0	-0.048	-0.048	9.021	-0.036	-0.036	0.000	0.000	0.000	0.000
111	A	116	ILE	0	-0.002	-0.008	13.840	0.040	0.040	0.000	0.000	0.000	0.000
112	A	117	ASN	0	0.029	0.017	15.180	-0.019	-0.019	0.000	0.000	0.000	0.000
113	A	118	GLY	0	0.077	0.036	16.645	0.002	0.002	0.000	0.000	0.000	0.000
114	A	119	LEU	0	0.056	0.017	19.226	0.000	0.000	0.000	0.000	0.000	0.000
115	A	120	GLU	-1	-0.829	-0.937	20.485	-0.011	-0.011	0.000	0.000	0.000	0.000
116	A	121	VAL	0	-0.055	-0.020	22.939	0.004	0.004	0.000	0.000	0.000	0.000
117	A	122	MET	0	-0.027	0.007	20.909	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	123	PHE	0	0.024	0.002	25.225	0.000	0.000	0.000	0.000	0.000	0.000
119	A	124	ARG	1	0.920	0.959	26.042	0.012	0.012	0.000	0.000	0.000	0.000
120	A	125	ASN	0	-0.009	-0.012	28.477	0.003	0.003	0.000	0.000	0.000	0.000
121	A	126	SER	0	0.042	0.012	29.731	0.000	0.000	0.000	0.000	0.000	0.000
122	A	127	GLN	0	-0.071	-0.030	31.224	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	128	PHE	0	-0.040	-0.012	32.689	0.002	0.002	0.000	0.000	0.000	0.000
124	A	129	LYS	1	0.836	0.913	32.704	0.018	0.018	0.000	0.000	0.000	0.000
125	A	130	SER	0	-0.040	-0.010	34.844	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	131	SER	0	0.043	0.018	36.507	0.000	0.000	0.000	0.000	0.000	0.000
127	A	132	PRO	0	0.076	0.027	33.931	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.014	0.020	33.500	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	134	ARG	1	0.959	0.992	34.350	0.040	0.040	0.000	0.000	0.000	0.000
130	A	135	SER	0	0.041	0.014	30.415	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	136	HIS	0	-0.046	-0.046	29.600	-0.007	-0.007	0.000	0.000	0.000	0.000
132	A	137	GLU	-1	-0.882	-0.936	29.752	-0.055	-0.055	0.000	0.000	0.000	0.000
133	A	138	LEU	0	0.003	0.011	29.221	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	139	LEU	0	-0.013	-0.007	23.256	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	140	ARG	1	0.880	0.943	25.655	0.062	0.062	0.000	0.000	0.000	0.000
136	A	141	ASP	-1	-0.844	-0.926	26.830	-0.083	-0.083	0.000	0.000	0.000	0.000
137	A	142	THR	0	-0.063	-0.035	23.349	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	143	LEU	0	0.002	0.001	20.385	-0.012	-0.012	0.000	0.000	0.000	0.000
139	A	144	LEU	0	0.016	-0.002	22.713	-0.017	-0.017	0.000	0.000	0.000	0.000
140	A	145	LYS	1	0.931	0.982	24.992	0.081	0.081	0.000	0.000	0.000	0.000
141	A	146	LEU	0	0.014	-0.014	19.457	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	147	ARG	1	0.781	0.879	18.666	0.220	0.220	0.000	0.000	0.000	0.000
143	A	148	VAL	0	0.005	-0.001	21.533	-0.010	-0.010	0.000	0.000	0.000	0.000
144	A	149	MET	0	-0.085	-0.034	22.243	0.003	0.003	0.000	0.000	0.000	0.000
145	A	150	GLY	0	0.002	-0.003	19.052	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	151	ASN	0	-0.047	-0.034	19.767	-0.035	-0.035	0.000	0.000	0.000	0.000
147	A	152	ASP	-1	-0.872	-0.897	21.914	-0.131	-0.131	0.000	0.000	0.000	0.000
148	A	153	GLU	-1	-0.908	-0.949	22.915	-0.156	-0.156	0.000	0.000	0.000	0.000
149	A	154	ASN	0	-0.097	-0.057	24.558	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	155	GLU	-1	-0.829	-0.912	20.463	-0.232	-0.232	0.000	0.000	0.000	0.000
151	A	156	ASN	0	-0.082	-0.054	22.163	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	157	ALA	0	-0.001	0.003	21.846	0.006	0.006	0.000	0.000	0.000	0.000
153	A	158	SER	0	-0.005	0.011	18.218	-0.021	-0.021	0.000	0.000	0.000	0.000
154	A	159	ILE	0	-0.017	-0.014	17.220	0.013	0.013	0.000	0.000	0.000	0.000
155	A	160	ARG	1	0.936	0.987	12.965	0.405	0.405	0.000	0.000	0.000	0.000
156	A	161	THR	0	0.011	0.002	14.356	0.043	0.043	0.000	0.000	0.000	0.000
157	A	162	LEU	0	-0.011	0.001	7.988	-0.038	-0.038	0.000	0.000	0.000	0.000
158	A	163	LEU	0	-0.033	-0.021	12.150	0.077	0.077	0.000	0.000	0.000	0.000
159	A	164	GLU	-1	-0.838	-0.905	12.184	0.078	0.078	0.000	0.000	0.000	0.000
160	A	165	PHE	0	-0.019	-0.027	13.282	0.004	0.004	0.000	0.000	0.000	0.000
161	A	166	PRO	0	0.029	0.033	14.529	0.018	0.018	0.000	0.000	0.000	0.000
162	A	167	LYS	1	1.014	1.002	14.398	-0.153	-0.153	0.000	0.000	0.000	0.000
163	A	168	GLU	-1	-0.906	-0.963	16.598	0.055	0.055	0.000	0.000	0.000	0.000
164	A	169	GLN	0	-0.091	-0.047	19.286	-0.020	-0.020	0.000	0.000	0.000	0.000
165	A	170	LEU	0	0.032	0.016	15.301	-0.015	-0.015	0.000	0.000	0.000	0.000
166	A	171	LEU	0	0.026	0.007	19.177	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	172	ASP	-1	-0.809	-0.900	21.515	-0.048	-0.048	0.000	0.000	0.000	0.000
168	A	173	TYR	0	-0.067	-0.020	12.827	-0.019	-0.019	0.000	0.000	0.000	0.000
169	A	174	TYR	0	-0.056	-0.047	13.186	0.003	0.003	0.000	0.000	0.000	0.000
170	A	175	LEU	0	-0.013	0.002	18.968	0.007	0.007	0.000	0.000	0.000	0.000
171	A	176	LYS	1	0.926	0.980	17.691	0.121	0.121	0.000	0.000	0.000	0.000
172	A	177	LYS	1	0.827	0.900	14.283	0.027	0.027	0.000	0.000	0.000	0.000
173	A	178	ASN	0	0.003	0.002	20.901	0.018	0.018	0.000	0.000	0.000	0.000
174	A	179	NME	0	0.017	0.039	20.860	-0.009	-0.009	0.000	0.000	0.000	0.000
175	A	191	ACE	0	0.022	0.002	29.267	0.000	0.000	0.000	0.000	0.000	0.000
176	A	192	ARG	1	0.833	0.907	24.780	0.024	0.024	0.000	0.000	0.000	0.000
177	A	193	ILE	0	0.030	0.034	30.816	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	194	LYS	1	0.755	0.864	25.962	0.048	0.048	0.000	0.000	0.000	0.000
179	A	195	ASN	0	-0.014	-0.009	31.322	0.000	0.000	0.000	0.000	0.000	0.000
180	A	196	GLY	0	0.026	0.013	30.868	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	197	ASP	-1	-0.837	-0.893	25.531	-0.059	-0.059	0.000	0.000	0.000	0.000
182	A	198	SER	0	-0.017	-0.011	22.303	0.000	0.000	0.000	0.000	0.000	0.000
183	A	199	LEU	0	0.034	0.009	20.988	-0.007	-0.007	0.000	0.000	0.000	0.000
184	A	200	ALA	0	0.042	0.024	18.328	-0.012	-0.012	0.000	0.000	0.000	0.000
185	A	201	GLU	-1	-0.742	-0.873	19.669	-0.061	-0.061	0.000	0.000	0.000	0.000
186	A	202	TYR	0	-0.021	-0.008	21.709	-0.012	-0.012	0.000	0.000	0.000	0.000
187	A	203	ILE	0	0.026	-0.001	18.383	-0.007	-0.007	0.000	0.000	0.000	0.000
188	A	204	TRP	0	-0.005	-0.004	16.690	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	205	LYS	1	0.795	0.890	19.190	0.065	0.065	0.000	0.000	0.000	0.000
190	A	206	TYR	0	-0.050	-0.024	22.510	0.002	0.002	0.000	0.000	0.000	0.000
191	A	207	TYR	0	-0.021	-0.020	21.228	0.007	0.007	0.000	0.000	0.000	0.000
192	A	208	ALA	0	-0.001	0.006	15.906	-0.010	-0.010	0.000	0.000	0.000	0.000
193	A	209	ASP	-1	-0.749	-0.849	15.432	-0.294	-0.294	0.000	0.000	0.000	0.000
194	A	210	SER	0	0.004	0.001	12.172	-0.009	-0.009	0.000	0.000	0.000	0.000
195	A	211	LEU	0	-0.043	-0.024	11.304	0.026	0.026	0.000	0.000	0.000	0.000
196	A	212	PHE	0	-0.025	-0.011	2.678	-0.630	-0.412	0.383	-0.287	-0.314	-0.002
197	A	213	GLU	-2	-1.746	-1.901	6.126	0.328	0.328	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:ACE )