FMO DATABASE

FMODB ID: R1358

Calculation Name: 3GGY-A-Xray312

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3GGY

Chain ID: A

ChEMBL ID:

UniProt ID: P53843

Base Structure: X-ray

Registration Date: 2021-09-06

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	188
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2031892.23205
FMO2-HF: Nuclear repulsion	1955938.986399
FMO2-HF: Total energy	-75953.245651
FMO2-MP2: Total energy	-76175.161022

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:5:ACE )

Summations of interaction energy for fragment #1(A: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.
0.505	1.457	2.592	-1.771	-1.772	-0.002

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.012 / q_NPA : -0.008

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	7	PRO	0	0.048	0.026	3.431	0.734	1.770	0.026	-0.479	-0.582	0.000
4	A	8	PHE	0	0.043	0.013	5.321	0.067	0.067	0.000	0.000	0.000	0.000
5	A	9	THR	0	0.101	0.043	7.473	0.078	0.078	0.000	0.000	0.000	0.000
6	A	10	ILE	0	-0.031	-0.010	2.380	0.386	0.001	2.561	-1.219	-0.958	-0.002
7	A	11	LYS	1	0.888	0.950	3.739	1.256	1.448	0.005	-0.063	-0.134	0.000
8	A	12	LEU	0	0.081	0.049	4.925	0.062	0.093	0.000	-0.003	-0.028	0.000
9	A	13	LYS	1	0.971	0.993	6.946	-1.185	-1.185	0.000	0.000	0.000	0.000
10	A	14	THR	0	-0.050	-0.036	4.445	0.095	0.173	0.000	-0.007	-0.070	0.000
11	A	15	CYS	0	-0.004	0.007	7.099	-0.131	-0.131	0.000	0.000	0.000	0.000
12	A	16	LEU	0	0.040	0.024	9.605	-0.021	-0.021	0.000	0.000	0.000	0.000
13	A	17	LYS	1	0.923	0.964	9.733	-0.550	-0.550	0.000	0.000	0.000	0.000
14	A	18	MET	0	-0.015	0.012	11.082	-0.027	-0.027	0.000	0.000	0.000	0.000
15	A	19	CYS	0	0.012	0.001	12.816	-0.051	-0.051	0.000	0.000	0.000	0.000
16	A	20	ILE	0	0.040	0.028	15.192	-0.016	-0.016	0.000	0.000	0.000	0.000
17	A	21	GLN	0	-0.024	-0.014	15.466	-0.023	-0.023	0.000	0.000	0.000	0.000
18	A	22	ARG	1	0.837	0.922	16.219	-0.099	-0.099	0.000	0.000	0.000	0.000
19	A	23	LEU	0	0.044	0.020	18.715	-0.015	-0.015	0.000	0.000	0.000	0.000
20	A	24	ARG	1	0.860	0.939	20.060	-0.175	-0.175	0.000	0.000	0.000	0.000
21	A	25	TYR	0	-0.025	-0.004	21.463	-0.013	-0.013	0.000	0.000	0.000	0.000
22	A	26	ALA	0	-0.031	-0.017	22.833	-0.010	-0.010	0.000	0.000	0.000	0.000
23	A	27	GLN	0	0.003	-0.016	23.786	-0.011	-0.011	0.000	0.000	0.000	0.000
24	A	28	GLU	-1	-0.897	-0.934	26.125	0.081	0.081	0.000	0.000	0.000	0.000
25	A	29	LYS	1	0.918	0.953	27.231	-0.048	-0.048	0.000	0.000	0.000	0.000
26	A	30	GLN	0	0.000	-0.029	27.021	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	31	GLN	0	0.066	0.046	30.259	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	32	ALA	0	-0.031	-0.010	32.067	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	33	ILE	0	-0.032	-0.029	31.565	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	34	ALA	0	0.103	0.066	34.628	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	35	LYS	1	0.956	0.976	36.554	-0.039	-0.039	0.000	0.000	0.000	0.000
32	A	36	GLN	0	-0.063	-0.043	37.937	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	37	SER	0	0.020	0.000	38.035	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	38	ARG	1	0.943	0.984	39.734	-0.029	-0.029	0.000	0.000	0.000	0.000
35	A	39	ARG	1	0.916	0.972	42.094	-0.028	-0.028	0.000	0.000	0.000	0.000
36	A	40	GLN	0	-0.020	-0.007	41.379	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	41	VAL	0	0.041	0.036	44.377	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	42	ALA	0	0.058	0.030	46.730	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	43	GLN	0	-0.008	-0.002	48.361	0.000	0.000	0.000	0.000	0.000	0.000
40	A	44	LEU	0	-0.081	-0.036	47.005	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	45	LEU	0	0.073	0.052	50.646	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	46	LEU	0	-0.020	-0.003	52.676	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	47	THR	0	-0.144	-0.084	53.124	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	48	ASN	0	0.053	0.027	55.723	0.000	0.000	0.000	0.000	0.000	0.000
45	A	49	LYS	1	0.877	0.951	51.832	-0.011	-0.011	0.000	0.000	0.000	0.000
46	A	50	GLU	-1	-0.702	-0.883	52.216	0.011	0.011	0.000	0.000	0.000	0.000
47	A	51	GLN	0	-0.010	0.005	51.563	0.000	0.000	0.000	0.000	0.000	0.000
48	A	52	LYS	1	0.931	0.953	48.805	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	53	ALA	0	0.010	0.005	47.607	0.001	0.001	0.000	0.000	0.000	0.000
50	A	54	HIS	0	0.000	-0.001	47.299	0.001	0.001	0.000	0.000	0.000	0.000
51	A	55	TYR	0	0.035	0.015	45.619	0.000	0.000	0.000	0.000	0.000	0.000
52	A	56	ARG	1	0.821	0.895	41.553	-0.015	-0.015	0.000	0.000	0.000	0.000
53	A	57	VAL	0	0.012	0.002	42.410	0.002	0.002	0.000	0.000	0.000	0.000
54	A	58	GLU	-1	-0.849	-0.931	42.466	0.009	0.009	0.000	0.000	0.000	0.000
55	A	59	THR	0	-0.063	-0.028	38.113	0.000	0.000	0.000	0.000	0.000	0.000
56	A	60	LEU	0	-0.027	-0.008	38.097	0.001	0.001	0.000	0.000	0.000	0.000
57	A	61	ILE	0	0.002	0.008	38.066	0.002	0.002	0.000	0.000	0.000	0.000
58	A	62	HIS	0	-0.007	0.001	32.766	0.000	0.000	0.000	0.000	0.000	0.000
59	A	63	ASP	-1	-0.912	-0.971	33.953	0.023	0.023	0.000	0.000	0.000	0.000
60	A	64	ASP	-1	-0.816	-0.904	33.282	0.034	0.034	0.000	0.000	0.000	0.000
61	A	65	ILE	0	-0.018	0.009	33.481	0.003	0.003	0.000	0.000	0.000	0.000
62	A	66	HIS	1	0.799	0.876	27.142	-0.024	-0.024	0.000	0.000	0.000	0.000
63	A	67	ILE	0	0.012	-0.001	29.141	0.004	0.004	0.000	0.000	0.000	0.000
64	A	68	GLU	-1	-0.846	-0.919	29.022	0.037	0.037	0.000	0.000	0.000	0.000
65	A	69	LEU	0	-0.061	-0.030	26.549	0.004	0.004	0.000	0.000	0.000	0.000
66	A	70	LEU	0	-0.044	-0.031	24.077	0.006	0.006	0.000	0.000	0.000	0.000
67	A	71	GLU	-1	-0.879	-0.934	24.405	0.065	0.065	0.000	0.000	0.000	0.000
68	A	72	ILE	0	-0.054	-0.027	25.443	0.006	0.006	0.000	0.000	0.000	0.000
69	A	73	LEU	0	-0.008	-0.016	21.807	0.005	0.005	0.000	0.000	0.000	0.000
70	A	74	GLU	-1	-0.811	-0.891	20.662	0.126	0.126	0.000	0.000	0.000	0.000
71	A	75	LEU	0	0.033	0.019	20.631	0.015	0.015	0.000	0.000	0.000	0.000
72	A	76	TYR	0	-0.074	-0.067	21.176	0.006	0.006	0.000	0.000	0.000	0.000
73	A	77	CYS	0	-0.048	-0.024	16.717	0.007	0.007	0.000	0.000	0.000	0.000
74	A	78	GLU	-1	-0.891	-0.953	16.792	0.176	0.176	0.000	0.000	0.000	0.000
75	A	79	LEU	0	-0.034	0.002	18.438	0.017	0.017	0.000	0.000	0.000	0.000
76	A	80	LEU	0	0.008	-0.012	15.851	0.009	0.009	0.000	0.000	0.000	0.000
77	A	81	LEU	0	-0.067	-0.037	12.176	0.047	0.047	0.000	0.000	0.000	0.000
78	A	82	ALA	0	-0.036	-0.025	14.570	0.040	0.040	0.000	0.000	0.000	0.000
79	A	83	ARG	1	0.959	0.992	17.030	-0.097	-0.097	0.000	0.000	0.000	0.000
80	A	84	VAL	0	-0.012	0.004	10.424	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	85	GLN	0	-0.042	-0.038	13.633	-0.047	-0.047	0.000	0.000	0.000	0.000
82	A	86	VAL	0	0.061	0.039	14.628	-0.027	-0.027	0.000	0.000	0.000	0.000
83	A	87	ILE	0	0.036	0.016	14.509	-0.023	-0.023	0.000	0.000	0.000	0.000
84	A	88	ASN	0	-0.069	-0.041	12.493	-0.063	-0.063	0.000	0.000	0.000	0.000
85	A	89	ASP	-1	-0.918	-0.935	14.379	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	90	ILE	0	-0.063	-0.007	17.322	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	91	SER	0	-0.020	-0.020	17.795	-0.016	-0.016	0.000	0.000	0.000	0.000
88	A	92	THR	0	0.001	-0.006	19.901	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	93	GLU	-1	-0.773	-0.892	23.072	-0.027	-0.027	0.000	0.000	0.000	0.000
90	A	94	GLU	-1	-0.840	-0.928	24.693	-0.009	-0.009	0.000	0.000	0.000	0.000
91	A	95	GLN	0	0.077	0.033	22.542	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	96	LEU	0	-0.052	-0.017	20.784	0.010	0.010	0.000	0.000	0.000	0.000
93	A	97	VAL	0	0.024	-0.003	23.873	0.008	0.008	0.000	0.000	0.000	0.000
94	A	98	LYS	1	0.869	0.946	27.431	0.013	0.013	0.000	0.000	0.000	0.000
95	A	99	GLU	-1	-0.969	-0.983	25.544	0.005	0.005	0.000	0.000	0.000	0.000
96	A	100	HIS	1	0.765	0.874	21.984	-0.025	-0.025	0.000	0.000	0.000	0.000
97	A	101	MET	0	0.028	0.030	24.954	0.004	0.004	0.000	0.000	0.000	0.000
98	A	102	ASP	-1	-0.941	-0.959	27.722	0.044	0.044	0.000	0.000	0.000	0.000
99	A	103	ASP	-1	-0.820	-0.903	23.320	0.056	0.056	0.000	0.000	0.000	0.000
100	A	104	GLY	0	0.050	0.005	23.892	0.010	0.010	0.000	0.000	0.000	0.000
101	A	105	ILE	0	-0.059	-0.030	19.199	0.003	0.003	0.000	0.000	0.000	0.000
102	A	106	ASN	0	0.012	0.017	21.732	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	107	GLU	-1	-0.799	-0.881	23.732	0.033	0.033	0.000	0.000	0.000	0.000
104	A	108	ALA	0	0.000	0.001	20.797	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	109	ILE	0	-0.033	-0.027	16.607	0.000	0.000	0.000	0.000	0.000	0.000
106	A	110	ARG	1	0.812	0.876	20.039	0.002	0.002	0.000	0.000	0.000	0.000
107	A	111	SER	0	0.011	-0.003	23.114	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	112	LEU	0	-0.047	-0.023	17.622	0.000	0.000	0.000	0.000	0.000	0.000
109	A	113	ILE	0	-0.044	-0.022	18.502	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	114	TYR	0	0.017	0.000	20.906	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	115	ALA	0	0.024	0.004	22.648	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	116	ILE	0	-0.065	-0.017	18.713	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	117	LEU	0	-0.041	-0.017	22.157	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	118	PHE	0	0.025	0.007	25.470	0.001	0.001	0.000	0.000	0.000	0.000
115	A	119	VAL	0	-0.032	-0.008	22.827	0.006	0.006	0.000	0.000	0.000	0.000
116	A	120	ASP	-1	-0.881	-0.924	22.482	0.003	0.003	0.000	0.000	0.000	0.000
117	A	121	GLU	-1	-0.818	-0.897	22.588	0.028	0.028	0.000	0.000	0.000	0.000
118	A	122	VAL	0	-0.097	-0.055	17.741	0.013	0.013	0.000	0.000	0.000	0.000
119	A	123	LYS	1	1.020	0.994	17.340	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	124	GLU	-1	-0.839	-0.925	12.838	0.043	0.043	0.000	0.000	0.000	0.000
121	A	125	LEU	0	0.049	0.023	14.188	-0.008	-0.008	0.000	0.000	0.000	0.000
122	A	126	SER	0	-0.019	-0.016	16.506	-0.019	-0.019	0.000	0.000	0.000	0.000
123	A	127	GLN	0	0.034	0.000	9.882	-0.026	-0.026	0.000	0.000	0.000	0.000
124	A	128	LEU	0	0.001	-0.005	12.655	-0.028	-0.028	0.000	0.000	0.000	0.000
125	A	129	LYS	1	1.002	1.017	14.259	0.094	0.094	0.000	0.000	0.000	0.000
126	A	130	ASP	-1	-0.930	-0.963	13.370	-0.191	-0.191	0.000	0.000	0.000	0.000
127	A	131	LEU	0	-0.100	-0.058	8.608	-0.043	-0.043	0.000	0.000	0.000	0.000
128	A	132	MET	0	0.010	-0.008	12.679	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	133	ALA	0	0.003	0.018	15.953	0.004	0.004	0.000	0.000	0.000	0.000
130	A	134	TRP	0	-0.073	-0.025	12.158	-0.031	-0.031	0.000	0.000	0.000	0.000
131	A	135	LYS	1	0.771	0.880	13.440	0.096	0.096	0.000	0.000	0.000	0.000
132	A	136	ILE	0	-0.033	0.001	15.684	0.014	0.014	0.000	0.000	0.000	0.000
133	A	137	ASN	0	0.030	0.013	19.371	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	138	VAL	0	0.040	0.000	21.157	0.005	0.005	0.000	0.000	0.000	0.000
135	A	139	GLU	-1	-0.897	-0.954	22.499	-0.077	-0.077	0.000	0.000	0.000	0.000
136	A	140	PHE	0	0.021	0.016	19.610	0.008	0.008	0.000	0.000	0.000	0.000
137	A	141	VAL	0	-0.051	-0.025	19.296	0.007	0.007	0.000	0.000	0.000	0.000
138	A	142	ASN	0	-0.009	-0.015	22.650	0.005	0.005	0.000	0.000	0.000	0.000
139	A	143	GLY	0	0.071	0.050	25.934	0.005	0.005	0.000	0.000	0.000	0.000
140	A	144	VAL	0	-0.062	-0.024	23.517	0.006	0.006	0.000	0.000	0.000	0.000
141	A	145	ILE	0	-0.045	-0.041	22.444	0.004	0.004	0.000	0.000	0.000	0.000
142	A	146	ALA	0	-0.067	-0.023	26.749	0.003	0.003	0.000	0.000	0.000	0.000
143	A	147	ASP	-1	-0.903	-0.947	29.878	-0.027	-0.027	0.000	0.000	0.000	0.000
144	A	148	HIS	0	-0.022	-0.009	28.904	0.002	0.002	0.000	0.000	0.000	0.000
145	A	149	ILE	0	0.006	0.000	28.750	0.005	0.005	0.000	0.000	0.000	0.000
146	A	150	ASP	-1	-0.856	-0.941	28.123	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	151	VAL	0	-0.067	-0.013	26.628	0.005	0.005	0.000	0.000	0.000	0.000
148	A	152	PRO	0	-0.009	-0.010	27.781	0.000	0.000	0.000	0.000	0.000	0.000
149	A	153	GLU	-1	-0.836	-0.926	30.788	0.006	0.006	0.000	0.000	0.000	0.000
150	A	154	LYS	1	0.925	0.959	28.818	-0.041	-0.041	0.000	0.000	0.000	0.000
151	A	155	ILE	0	0.013	0.004	26.716	0.002	0.002	0.000	0.000	0.000	0.000
152	A	156	ILE	0	0.057	0.037	30.002	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	157	LYS	1	0.891	0.941	32.028	-0.009	-0.009	0.000	0.000	0.000	0.000
154	A	158	LYS	1	0.862	0.936	30.914	-0.029	-0.029	0.000	0.000	0.000	0.000
155	A	159	CYS	0	-0.056	-0.002	28.539	0.001	0.001	0.000	0.000	0.000	0.000
156	A	160	SER	0	-0.036	-0.013	31.046	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	161	PRO	0	-0.026	0.009	34.360	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	162	SER	0	-0.042	-0.030	37.138	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	163	VAL	0	0.000	-0.010	40.780	0.001	0.001	0.000	0.000	0.000	0.000
160	A	164	PRO	0	-0.006	0.003	41.681	0.000	0.000	0.000	0.000	0.000	0.000
161	A	165	LYS	1	0.942	0.989	44.157	-0.011	-0.011	0.000	0.000	0.000	0.000
162	A	166	GLU	-1	-0.719	-0.871	47.671	0.009	0.009	0.000	0.000	0.000	0.000
163	A	167	GLU	-1	-0.895	-0.955	49.780	0.011	0.011	0.000	0.000	0.000	0.000
164	A	168	LEU	0	-0.051	-0.022	42.294	0.001	0.001	0.000	0.000	0.000	0.000
165	A	169	VAL	0	0.040	0.021	46.023	0.002	0.002	0.000	0.000	0.000	0.000
166	A	170	ASP	-1	-0.844	-0.933	47.476	0.012	0.012	0.000	0.000	0.000	0.000
167	A	171	LEU	0	-0.083	-0.036	46.135	0.001	0.001	0.000	0.000	0.000	0.000
168	A	172	TYR	0	-0.007	-0.047	39.450	0.001	0.001	0.000	0.000	0.000	0.000
169	A	173	LEU	0	-0.016	0.002	46.326	0.001	0.001	0.000	0.000	0.000	0.000
170	A	174	LYS	1	0.949	0.971	49.183	-0.014	-0.014	0.000	0.000	0.000	0.000
171	A	175	GLU	-1	-0.971	-0.978	44.936	0.025	0.025	0.000	0.000	0.000	0.000
172	A	176	ILE	0	-0.072	-0.041	44.470	0.001	0.001	0.000	0.000	0.000	0.000
173	A	177	ALA	0	0.006	-0.009	47.365	0.000	0.000	0.000	0.000	0.000	0.000
174	A	178	LYS	1	0.962	0.986	49.581	-0.024	-0.024	0.000	0.000	0.000	0.000
175	A	179	THR	0	-0.077	-0.035	44.725	0.001	0.001	0.000	0.000	0.000	0.000
176	A	180	TYR	0	-0.093	-0.062	43.091	0.002	0.002	0.000	0.000	0.000	0.000
177	A	181	ASP	-1	-0.908	-0.925	49.704	0.021	0.021	0.000	0.000	0.000	0.000
178	A	182	VAL	0	-0.057	-0.021	51.497	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	183	PRO	0	-0.022	-0.018	54.203	0.000	0.000	0.000	0.000	0.000	0.000
180	A	184	TYR	0	0.059	0.022	57.527	0.000	0.000	0.000	0.000	0.000	0.000
181	A	185	SER	0	-0.003	-0.009	59.025	0.000	0.000	0.000	0.000	0.000	0.000
182	A	186	LYS	1	0.850	0.923	56.241	-0.012	-0.012	0.000	0.000	0.000	0.000
183	A	187	LEU	0	0.051	0.039	52.243	0.000	0.000	0.000	0.000	0.000	0.000
184	A	188	GLU	-1	-0.903	-0.948	55.678	0.012	0.012	0.000	0.000	0.000	0.000
185	A	189	ASN	0	-0.101	-0.040	58.460	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	190	SER	0	-0.076	-0.049	53.152	0.000	0.000	0.000	0.000	0.000	0.000
187	A	191	LEU	0	-0.052	-0.015	53.538	0.000	0.000	0.000	0.000	0.000	0.000
188	A	192	NME	0	0.011	0.017	55.592	0.000	0.000	0.000	0.000	0.000	0.000

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