FMO DATABASE

FMODB ID: ZY2GN

Calculation Name: 4Y66-C-Xray323

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4Y66

Chain ID: C

ChEMBL ID:

UniProt ID: E2RTU1

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	199
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1445259.963455
FMO2-HF: Nuclear repulsion	1365586.24902
FMO2-HF: Total energy	-79673.714435
FMO2-MP2: Total energy	-79906.229463

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(C:5:ACE )

Summations of interaction energy for fragment #1(C:5: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.
0.547	2.507	0.071	-1.096	-0.935	-0.004

Interaction energy analysis for fragmet #1(C:5:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.046 / q_NPA : 0.016

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	C	7	SER	0	0.093	0.034	3.835	0.941	1.729	-0.006	-0.372	-0.410	0.001
4	C	8	LEU	0	-0.057	-0.021	6.749	0.353	0.353	0.000	0.000	0.000	0.000
5	C	9	ASP	-1	-0.830	-0.934	3.277	-1.350	-0.178	0.077	-0.724	-0.525	-0.005
6	C	10	GLU	-1	-0.909	-0.942	4.884	-0.496	-0.496	0.000	0.000	0.000	0.000
7	C	11	LYS	1	0.889	0.940	6.912	0.475	0.475	0.000	0.000	0.000	0.000
8	C	12	LYS	1	0.839	0.892	8.248	0.018	0.018	0.000	0.000	0.000	0.000
9	C	13	GLU	-1	-0.886	-0.924	8.010	0.571	0.571	0.000	0.000	0.000	0.000
10	C	14	ARG	1	0.816	0.914	10.115	-0.057	-0.057	0.000	0.000	0.000	0.000
11	C	15	LEU	0	-0.025	-0.034	12.465	-0.002	-0.002	0.000	0.000	0.000	0.000
12	C	16	LEU	0	0.071	0.023	13.129	-0.012	-0.012	0.000	0.000	0.000	0.000
13	C	17	GLU	-1	-0.920	-0.947	14.103	0.147	0.147	0.000	0.000	0.000	0.000
14	C	18	GLU	-1	-0.906	-0.972	15.766	0.023	0.023	0.000	0.000	0.000	0.000
15	C	19	MET	0	-0.085	-0.045	18.042	-0.008	-0.008	0.000	0.000	0.000	0.000
16	C	20	LEU	0	-0.025	-0.001	16.534	-0.006	-0.006	0.000	0.000	0.000	0.000
17	C	21	LYS	1	0.941	0.983	19.930	-0.072	-0.072	0.000	0.000	0.000	0.000
18	C	22	ARG	1	0.874	0.926	21.864	-0.034	-0.034	0.000	0.000	0.000	0.000
19	C	23	GLY	0	0.025	0.039	23.394	-0.004	-0.004	0.000	0.000	0.000	0.000
20	C	24	GLU	-1	-0.923	-0.936	24.895	0.015	0.015	0.000	0.000	0.000	0.000
21	C	25	ILE	0	-0.019	-0.021	25.338	0.002	0.002	0.000	0.000	0.000	0.000
22	C	26	TYR	0	-0.016	-0.026	23.378	-0.006	-0.006	0.000	0.000	0.000	0.000
23	C	27	SER	0	0.044	0.005	26.261	-0.001	-0.001	0.000	0.000	0.000	0.000
24	C	28	ASN	0	0.044	0.005	25.348	0.000	0.000	0.000	0.000	0.000	0.000
25	C	29	LYS	1	0.966	0.960	25.157	0.021	0.021	0.000	0.000	0.000	0.000
26	C	30	THR	0	0.070	0.053	26.895	-0.003	-0.003	0.000	0.000	0.000	0.000
27	C	31	ILE	0	0.087	0.106	20.517	-0.001	-0.001	0.000	0.000	0.000	0.000
28	C	32	GLU	-1	-0.887	-0.942	22.192	-0.055	-0.055	0.000	0.000	0.000	0.000
29	C	33	THR	0	-0.052	-0.080	23.802	-0.005	-0.005	0.000	0.000	0.000	0.000
30	C	34	LEU	0	-0.014	-0.021	19.641	-0.003	-0.003	0.000	0.000	0.000	0.000
31	C	35	SER	0	-0.029	-0.007	19.437	-0.003	-0.003	0.000	0.000	0.000	0.000
32	C	36	LYS	1	0.928	0.968	19.755	0.028	0.028	0.000	0.000	0.000	0.000
33	C	37	PRO	0	-0.017	0.006	19.826	-0.006	-0.006	0.000	0.000	0.000	0.000
34	C	38	THR	0	-0.012	-0.011	15.248	-0.003	-0.003	0.000	0.000	0.000	0.000
35	C	39	GLY	0	0.037	0.033	15.048	-0.016	-0.016	0.000	0.000	0.000	0.000
36	C	40	ILE	0	-0.032	-0.005	13.354	-0.041	-0.041	0.000	0.000	0.000	0.000
37	C	41	SER	0	0.036	0.008	16.625	0.025	0.025	0.000	0.000	0.000	0.000
38	C	42	SER	0	0.044	0.012	19.423	-0.003	-0.003	0.000	0.000	0.000	0.000
39	C	43	MET	0	-0.012	0.001	21.714	0.002	0.002	0.000	0.000	0.000	0.000
40	C	44	VAL	0	-0.027	-0.031	15.357	-0.004	-0.004	0.000	0.000	0.000	0.000
41	C	45	ILE	0	0.017	0.029	17.341	-0.001	-0.001	0.000	0.000	0.000	0.000
42	C	46	LYS	1	0.930	0.957	17.660	0.054	0.054	0.000	0.000	0.000	0.000
43	C	47	ASN	0	-0.018	-0.007	16.563	0.020	0.020	0.000	0.000	0.000	0.000
44	C	48	VAL	0	-0.010	0.003	12.373	-0.007	-0.007	0.000	0.000	0.000	0.000
45	C	49	LEU	0	-0.006	0.002	14.453	0.027	0.027	0.000	0.000	0.000	0.000
46	C	50	GLN	0	-0.024	-0.006	16.859	0.017	0.017	0.000	0.000	0.000	0.000
47	C	51	ALA	0	-0.017	-0.027	12.111	0.010	0.010	0.000	0.000	0.000	0.000
48	C	52	LEU	0	0.047	0.019	12.279	0.026	0.026	0.000	0.000	0.000	0.000
49	C	53	VAL	0	-0.053	-0.009	14.514	0.022	0.022	0.000	0.000	0.000	0.000
50	C	54	ASN	0	-0.018	-0.014	15.260	0.013	0.013	0.000	0.000	0.000	0.000
51	C	55	GLU	-1	-0.878	-0.915	10.418	0.126	0.126	0.000	0.000	0.000	0.000
52	C	56	ASP	-1	-0.848	-0.913	14.794	0.123	0.123	0.000	0.000	0.000	0.000
53	C	57	LEU	0	-0.021	-0.001	12.135	0.019	0.019	0.000	0.000	0.000	0.000
54	C	58	VAL	0	-0.083	-0.054	16.305	-0.001	-0.001	0.000	0.000	0.000	0.000
55	C	59	ASP	-1	-0.866	-0.923	19.145	0.068	0.068	0.000	0.000	0.000	0.000
56	C	60	THR	0	-0.072	-0.040	22.565	-0.010	-0.010	0.000	0.000	0.000	0.000
57	C	61	ASP	-1	-0.815	-0.907	24.322	0.027	0.027	0.000	0.000	0.000	0.000
58	C	62	LYS	1	0.809	0.903	27.942	0.000	0.000	0.000	0.000	0.000	0.000
59	C	63	ILE	0	0.038	0.033	30.783	0.001	0.001	0.000	0.000	0.000	0.000
60	C	64	GLY	0	-0.013	-0.004	33.918	-0.001	-0.001	0.000	0.000	0.000	0.000
61	C	65	ALA	0	0.045	0.004	34.767	0.000	0.000	0.000	0.000	0.000	0.000
62	C	66	SER	0	-0.072	-0.033	30.988	-0.002	-0.002	0.000	0.000	0.000	0.000
63	C	67	THR	0	0.000	0.000	25.974	0.002	0.002	0.000	0.000	0.000	0.000
64	C	68	TYR	0	-0.026	-0.026	27.171	-0.004	-0.004	0.000	0.000	0.000	0.000
65	C	69	TYR	0	0.014	0.000	21.561	0.000	0.000	0.000	0.000	0.000	0.000
66	C	70	TRP	0	-0.002	-0.001	23.470	-0.004	-0.004	0.000	0.000	0.000	0.000
67	C	71	CYS	0	0.044	0.027	19.521	0.010	0.010	0.000	0.000	0.000	0.000
68	C	72	PHE	0	0.043	0.030	21.938	-0.002	-0.002	0.000	0.000	0.000	0.000
69	C	73	ALA	0	0.045	0.017	21.366	0.012	0.012	0.000	0.000	0.000	0.000
70	C	74	SER	0	-0.050	-0.033	22.390	0.011	0.011	0.000	0.000	0.000	0.000
71	C	75	LYS	1	0.877	0.952	19.063	-0.110	-0.110	0.000	0.000	0.000	0.000
72	C	76	ARG	1	1.052	1.004	17.377	-0.216	-0.216	0.000	0.000	0.000	0.000
73	C	77	SER	0	-0.006	0.008	21.797	-0.010	-0.010	0.000	0.000	0.000	0.000
74	C	78	GLN	0	0.014	0.018	24.905	-0.006	-0.006	0.000	0.000	0.000	0.000
75	C	79	ALA	0	0.062	0.029	23.605	-0.005	-0.005	0.000	0.000	0.000	0.000
76	C	80	ALA	0	-0.007	0.003	24.360	-0.005	-0.005	0.000	0.000	0.000	0.000
77	C	81	ARG	1	0.911	0.933	26.036	-0.090	-0.090	0.000	0.000	0.000	0.000
78	C	82	THR	0	-0.011	-0.002	28.841	-0.007	-0.007	0.000	0.000	0.000	0.000
79	C	83	GLU	-1	-0.812	-0.897	26.930	0.061	0.061	0.000	0.000	0.000	0.000
80	C	84	LEU	0	-0.037	-0.006	29.509	-0.003	-0.003	0.000	0.000	0.000	0.000
81	C	85	ALA	0	0.017	-0.009	31.381	-0.004	-0.004	0.000	0.000	0.000	0.000
82	C	86	ARG	1	0.896	0.938	29.383	-0.059	-0.059	0.000	0.000	0.000	0.000
83	C	87	LEU	0	-0.047	-0.017	30.294	-0.005	-0.005	0.000	0.000	0.000	0.000
84	C	88	GLN	0	0.016	0.006	33.961	0.000	0.000	0.000	0.000	0.000	0.000
85	C	89	LYS	1	0.882	0.954	36.503	-0.038	-0.038	0.000	0.000	0.000	0.000
86	C	90	ALA	0	0.019	0.009	36.337	-0.003	-0.003	0.000	0.000	0.000	0.000
87	C	91	LEU	0	-0.019	-0.007	37.480	-0.002	-0.002	0.000	0.000	0.000	0.000
88	C	92	GLU	-1	-0.891	-0.951	39.234	0.035	0.035	0.000	0.000	0.000	0.000
89	C	93	GLU	-1	-0.967	-0.981	41.778	0.029	0.029	0.000	0.000	0.000	0.000
90	C	94	GLN	0	0.000	-0.012	40.069	-0.004	-0.004	0.000	0.000	0.000	0.000
91	C	95	THR	0	-0.031	-0.023	42.604	-0.002	-0.002	0.000	0.000	0.000	0.000
92	C	96	ASN	0	0.043	0.036	44.883	-0.002	-0.002	0.000	0.000	0.000	0.000
93	C	97	PHE	0	-0.036	-0.020	45.399	-0.002	-0.002	0.000	0.000	0.000	0.000
94	C	98	ILE	0	0.029	0.004	44.399	-0.001	-0.001	0.000	0.000	0.000	0.000
95	C	99	ASP	-1	-0.894	-0.935	47.726	0.026	0.026	0.000	0.000	0.000	0.000
96	C	100	LYS	1	0.910	0.945	50.369	-0.022	-0.022	0.000	0.000	0.000	0.000
97	C	101	ALA	0	-0.021	0.003	50.142	-0.001	-0.001	0.000	0.000	0.000	0.000
98	C	102	THR	0	0.003	-0.012	50.714	-0.001	-0.001	0.000	0.000	0.000	0.000
99	C	103	ALA	0	0.029	0.035	53.228	-0.001	-0.001	0.000	0.000	0.000	0.000
100	C	104	ARG	1	0.822	0.892	55.553	-0.016	-0.016	0.000	0.000	0.000	0.000
101	C	105	ILE	0	-0.011	-0.028	52.743	-0.001	-0.001	0.000	0.000	0.000	0.000
102	C	106	GLU	-1	-0.882	-0.946	56.313	0.018	0.018	0.000	0.000	0.000	0.000
103	C	107	GLU	-1	-0.844	-0.903	58.817	0.015	0.015	0.000	0.000	0.000	0.000
104	C	108	LEU	0	-0.091	-0.050	59.425	-0.001	-0.001	0.000	0.000	0.000	0.000
105	C	109	LYS	1	0.884	0.935	57.221	-0.018	-0.018	0.000	0.000	0.000	0.000
106	C	110	VAL	0	0.024	0.034	62.008	0.000	0.000	0.000	0.000	0.000	0.000
107	C	111	GLY	0	-0.046	-0.013	65.169	0.000	0.000	0.000	0.000	0.000	0.000
108	C	112	ARG	1	0.801	0.895	63.003	-0.012	-0.012	0.000	0.000	0.000	0.000
109	C	113	GLU	-1	-0.839	-0.916	63.713	0.014	0.014	0.000	0.000	0.000	0.000
110	C	114	GLU	-1	-0.992	-0.994	60.408	0.013	0.013	0.000	0.000	0.000	0.000
111	C	115	THR	0	0.034	0.015	65.057	0.000	0.000	0.000	0.000	0.000	0.000
112	C	116	GLU	-1	-0.869	-0.925	68.103	0.008	0.008	0.000	0.000	0.000	0.000
113	C	117	GLU	-1	-0.823	-0.914	70.872	0.009	0.009	0.000	0.000	0.000	0.000
114	C	118	ARG	1	0.966	0.997	65.773	-0.011	-0.011	0.000	0.000	0.000	0.000
115	C	119	SER	0	-0.068	-0.038	67.124	0.000	0.000	0.000	0.000	0.000	0.000
116	C	120	SER	0	-0.008	-0.026	68.869	0.000	0.000	0.000	0.000	0.000	0.000
117	C	121	LEU	0	0.051	0.016	72.592	0.000	0.000	0.000	0.000	0.000	0.000
118	C	122	LEU	0	-0.115	-0.048	66.351	0.000	0.000	0.000	0.000	0.000	0.000
119	C	123	LYS	1	0.911	0.949	66.434	-0.008	-0.008	0.000	0.000	0.000	0.000
120	C	124	GLU	-1	-0.894	-0.942	71.692	0.006	0.006	0.000	0.000	0.000	0.000
121	C	125	LYS	1	1.002	1.000	70.793	-0.008	-0.008	0.000	0.000	0.000	0.000
122	C	126	LEU	0	-0.024	-0.006	69.062	0.000	0.000	0.000	0.000	0.000	0.000
123	C	127	ALA	0	0.025	0.012	72.895	0.000	0.000	0.000	0.000	0.000	0.000
124	C	128	LEU	0	0.000	-0.001	75.726	0.000	0.000	0.000	0.000	0.000	0.000
125	C	129	GLN	0	-0.073	-0.041	72.650	0.000	0.000	0.000	0.000	0.000	0.000
126	C	130	VAL	0	0.052	0.032	74.219	0.000	0.000	0.000	0.000	0.000	0.000
127	C	131	LYS	1	0.959	0.994	76.746	-0.004	-0.004	0.000	0.000	0.000	0.000
128	C	132	LEU	0	-0.003	-0.026	80.052	0.000	0.000	0.000	0.000	0.000	0.000
129	C	133	GLU	-1	-0.876	-0.923	75.851	0.004	0.004	0.000	0.000	0.000	0.000
130	C	134	GLU	-1	-0.905	-0.942	79.418	0.003	0.003	0.000	0.000	0.000	0.000
131	C	135	GLN	0	-0.066	-0.040	81.492	0.000	0.000	0.000	0.000	0.000	0.000
132	C	136	ARG	1	0.843	0.910	78.403	-0.004	-0.004	0.000	0.000	0.000	0.000
133	C	137	GLY	0	0.024	0.014	82.654	0.000	0.000	0.000	0.000	0.000	0.000
134	C	138	THR	0	0.023	0.014	83.623	0.000	0.000	0.000	0.000	0.000	0.000
135	C	139	PHE	0	-0.012	-0.014	86.994	0.000	0.000	0.000	0.000	0.000	0.000
136	C	140	ARG	1	0.910	0.947	83.514	-0.002	-0.002	0.000	0.000	0.000	0.000
137	C	141	ASP	-1	-0.919	-0.952	86.210	0.002	0.002	0.000	0.000	0.000	0.000
138	C	142	LEU	0	-0.071	-0.035	88.751	0.000	0.000	0.000	0.000	0.000	0.000
139	C	143	LEU	0	-0.050	-0.021	90.482	0.000	0.000	0.000	0.000	0.000	0.000
140	C	144	LYS	1	0.900	0.958	85.393	-0.001	-0.001	0.000	0.000	0.000	0.000
141	C	145	ASN	0	-0.033	-0.016	89.539	0.000	0.000	0.000	0.000	0.000	0.000
142	C	146	ASP	-1	-0.828	-0.921	93.498	0.001	0.001	0.000	0.000	0.000	0.000
143	C	147	PRO	0	0.036	0.009	96.791	0.000	0.000	0.000	0.000	0.000	0.000
144	C	148	ASP	-1	-0.910	-0.952	98.817	0.001	0.001	0.000	0.000	0.000	0.000
145	C	149	VAL	0	0.012	0.014	98.510	0.000	0.000	0.000	0.000	0.000	0.000
146	C	150	ALA	0	0.001	-0.001	97.056	0.000	0.000	0.000	0.000	0.000	0.000
147	C	151	GLN	0	-0.055	-0.042	98.949	0.000	0.000	0.000	0.000	0.000	0.000
148	C	152	LYS	1	0.963	0.986	102.307	0.000	0.000	0.000	0.000	0.000	0.000
149	C	153	LEU	0	0.009	-0.005	97.333	0.000	0.000	0.000	0.000	0.000	0.000
150	C	154	ARG	1	0.929	0.970	98.638	-0.001	-0.001	0.000	0.000	0.000	0.000
151	C	155	ASN	0	0.062	0.055	102.103	0.000	0.000	0.000	0.000	0.000	0.000
152	C	156	TYR	0	0.014	-0.012	104.471	0.000	0.000	0.000	0.000	0.000	0.000
153	C	157	THR	0	-0.033	0.000	100.517	0.000	0.000	0.000	0.000	0.000	0.000
154	C	158	ASP	-1	-0.933	-0.976	103.588	0.001	0.001	0.000	0.000	0.000	0.000
155	C	159	ILE	0	-0.025	-0.011	105.593	0.000	0.000	0.000	0.000	0.000	0.000
156	C	160	ALA	0	-0.002	0.000	105.081	0.000	0.000	0.000	0.000	0.000	0.000
157	C	161	LYS	1	0.958	0.971	100.655	0.000	0.000	0.000	0.000	0.000	0.000
158	C	162	GLN	0	-0.012	0.001	105.590	0.000	0.000	0.000	0.000	0.000	0.000
159	C	163	GLU	-1	-0.886	-0.951	108.865	0.000	0.000	0.000	0.000	0.000	0.000
160	C	164	ALA	0	-0.012	-0.006	106.075	0.000	0.000	0.000	0.000	0.000	0.000
161	C	165	ASN	0	0.028	0.018	105.636	0.000	0.000	0.000	0.000	0.000	0.000
162	C	166	LEU	0	0.050	0.039	108.512	0.000	0.000	0.000	0.000	0.000	0.000
163	C	167	TRP	0	-0.010	-0.017	110.508	0.000	0.000	0.000	0.000	0.000	0.000
164	C	168	THR	0	-0.009	0.004	107.197	0.000	0.000	0.000	0.000	0.000	0.000
165	C	169	ASP	-1	-0.850	-0.898	109.833	0.000	0.000	0.000	0.000	0.000	0.000
166	C	170	ASN	0	-0.048	-0.032	112.779	0.000	0.000	0.000	0.000	0.000	0.000
167	C	171	ILE	0	-0.008	0.012	109.250	0.000	0.000	0.000	0.000	0.000	0.000
168	C	172	PHE	0	0.072	0.024	107.305	0.000	0.000	0.000	0.000	0.000	0.000
169	C	173	CYS	0	-0.082	-0.046	113.149	0.000	0.000	0.000	0.000	0.000	0.000
170	C	174	LEU	0	0.015	0.018	115.362	0.000	0.000	0.000	0.000	0.000	0.000
171	C	175	GLN	0	0.057	0.029	111.116	0.000	0.000	0.000	0.000	0.000	0.000
172	C	176	LYS	1	0.953	0.971	115.130	0.000	0.000	0.000	0.000	0.000	0.000
173	C	177	TYR	0	-0.004	-0.007	117.492	0.000	0.000	0.000	0.000	0.000	0.000
174	C	178	MET	0	-0.004	-0.012	115.716	0.000	0.000	0.000	0.000	0.000	0.000
175	C	179	LEU	0	-0.028	0.001	113.660	0.000	0.000	0.000	0.000	0.000	0.000
176	C	180	THR	0	-0.045	-0.028	118.045	0.000	0.000	0.000	0.000	0.000	0.000
177	C	181	LYS	1	0.921	0.949	121.274	0.001	0.001	0.000	0.000	0.000	0.000
178	C	182	LEU	0	0.009	0.005	121.179	0.000	0.000	0.000	0.000	0.000	0.000
179	C	183	GLN	0	-0.064	-0.007	120.911	0.000	0.000	0.000	0.000	0.000	0.000
180	C	184	MET	0	0.012	0.023	116.944	0.000	0.000	0.000	0.000	0.000	0.000
181	C	185	ASP	-1	-0.803	-0.921	112.180	-0.002	-0.002	0.000	0.000	0.000	0.000
182	C	186	LYS	1	0.963	0.997	109.025	0.001	0.001	0.000	0.000	0.000	0.000
183	C	187	LYS	1	0.982	0.988	106.099	0.002	0.002	0.000	0.000	0.000	0.000
184	C	188	THR	0	-0.006	-0.009	109.256	0.000	0.000	0.000	0.000	0.000	0.000
185	C	189	VAL	0	0.000	-0.012	111.787	0.000	0.000	0.000	0.000	0.000	0.000
186	C	190	SER	0	-0.079	-0.023	107.674	0.000	0.000	0.000	0.000	0.000	0.000
187	C	191	THR	0	-0.033	-0.019	105.512	0.000	0.000	0.000	0.000	0.000	0.000
188	C	192	ALA	0	-0.015	0.005	107.625	0.000	0.000	0.000	0.000	0.000	0.000
189	C	193	LEU	0	-0.064	-0.045	110.288	0.000	0.000	0.000	0.000	0.000	0.000
190	C	194	GLY	0	0.014	0.029	106.281	0.000	0.000	0.000	0.000	0.000	0.000
191	C	195	ILE	0	-0.053	-0.025	105.689	0.000	0.000	0.000	0.000	0.000	0.000
192	C	196	THR	0	-0.015	-0.012	100.434	0.000	0.000	0.000	0.000	0.000	0.000
193	C	197	GLY	0	-0.019	-0.029	101.878	0.000	0.000	0.000	0.000	0.000	0.000
194	C	198	GLU	-1	-0.936	-0.974	95.405	-0.001	-0.001	0.000	0.000	0.000	0.000
195	C	199	PHE	0	-0.088	-0.036	100.074	0.000	0.000	0.000	0.000	0.000	0.000
196	C	200	ASP	-1	-0.840	-0.902	102.077	0.000	0.000	0.000	0.000	0.000	0.000
197	C	201	TYR	0	-0.130	-0.105	103.809	0.000	0.000	0.000	0.000	0.000	0.000
198	C	202	LEU	0	-0.060	-0.038	100.920	0.000	0.000	0.000	0.000	0.000	0.000
199	C	203	NME	0	-0.037	-0.016	99.407	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:5:ACE )