FMO DATABASE

FMODB ID: 3916L

Calculation Name: 3ONM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3ONM

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0U1

Base Structure: X-ray

Registration Date: 2023-09-20

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	OptHSide
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	191
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1974067.153777
FMO2-HF: Nuclear repulsion	1900295.202887
FMO2-HF: Total energy	-73771.95089
FMO2-MP2: Total energy	-73985.528003

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:99:GLY)

Summations of interaction energy for fragment #1(A:99:GLY)

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.
2.157	4.172	1.396	-1.748	-1.661	0.006

Interaction energy analysis for fragmet #1(A:99:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.045 / q_NPA : 0.023

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	101	LEU	0	-0.026	-0.017	3.816	0.105	1.976	-0.014	-0.999	-0.858	0.005
4	A	102	ILE	0	-0.004	0.012	6.830	0.027	0.027	0.000	0.000	0.000	0.000
5	A	103	ILE	0	0.010	0.008	10.490	0.178	0.178	0.000	0.000	0.000	0.000
6	A	104	GLY	0	0.013	0.002	13.182	0.014	0.014	0.000	0.000	0.000	0.000
7	A	105	ALA	0	0.017	0.002	16.646	0.022	0.022	0.000	0.000	0.000	0.000
8	A	106	SER	0	0.017	0.006	19.736	0.003	0.003	0.000	0.000	0.000	0.000
9	A	107	ASP	-1	-0.826	-0.938	23.482	-0.201	-0.201	0.000	0.000	0.000	0.000
10	A	108	ASP	-1	-0.898	-0.940	25.922	-0.176	-0.176	0.000	0.000	0.000	0.000
11	A	109	THR	0	-0.011	-0.008	22.319	0.000	0.000	0.000	0.000	0.000	0.000
12	A	110	ALA	0	-0.030	-0.015	21.832	-0.015	-0.015	0.000	0.000	0.000	0.000
13	A	111	ASP	-1	-0.777	-0.888	22.620	-0.226	-0.226	0.000	0.000	0.000	0.000
14	A	112	THR	0	0.000	0.006	24.710	0.006	0.006	0.000	0.000	0.000	0.000
15	A	113	LEU	0	-0.011	-0.018	21.972	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	114	LEU	0	-0.014	0.021	16.655	-0.013	-0.013	0.000	0.000	0.000	0.000
17	A	115	PRO	0	0.037	0.008	18.201	-0.043	-0.043	0.000	0.000	0.000	0.000
18	A	116	PHE	0	-0.050	-0.014	19.245	-0.010	-0.010	0.000	0.000	0.000	0.000
19	A	117	LEU	0	0.046	0.017	14.605	0.005	0.005	0.000	0.000	0.000	0.000
20	A	118	LEU	0	0.023	0.013	13.623	-0.029	-0.029	0.000	0.000	0.000	0.000
21	A	119	ASN	0	0.007	0.007	14.767	-0.062	-0.062	0.000	0.000	0.000	0.000
22	A	120	ARG	1	0.871	0.960	16.193	0.162	0.162	0.000	0.000	0.000	0.000
23	A	121	VAL	0	0.016	-0.006	9.884	0.031	0.031	0.000	0.000	0.000	0.000
24	A	122	ALA	0	0.012	0.002	11.629	-0.016	-0.016	0.000	0.000	0.000	0.000
25	A	123	THR	0	-0.071	-0.039	12.677	0.041	0.041	0.000	0.000	0.000	0.000
26	A	124	LEU	0	-0.042	-0.019	11.509	0.060	0.060	0.000	0.000	0.000	0.000
27	A	125	TYR	0	-0.011	-0.014	7.027	0.038	0.038	0.000	0.000	0.000	0.000
28	A	126	PRO	0	0.047	0.035	9.098	-0.271	-0.271	0.000	0.000	0.000	0.000
29	A	127	ARG	1	0.855	0.918	7.157	0.749	0.749	0.000	0.000	0.000	0.000
30	A	128	LEU	0	0.007	0.022	4.117	-0.689	-0.596	0.000	-0.037	-0.055	0.000
31	A	129	ALA	0	-0.010	0.001	6.369	0.631	0.631	0.000	0.000	0.000	0.000
32	A	130	ILE	0	-0.032	-0.026	7.631	-0.536	-0.536	0.000	0.000	0.000	0.000
33	A	131	ASP	-1	-0.816	-0.883	10.060	-0.741	-0.741	0.000	0.000	0.000	0.000
34	A	132	VAL	0	-0.005	-0.013	12.031	0.038	0.038	0.000	0.000	0.000	0.000
35	A	133	ARG	1	0.791	0.896	12.879	0.774	0.774	0.000	0.000	0.000	0.000
36	A	134	VAL	0	-0.006	-0.012	17.713	0.027	0.027	0.000	0.000	0.000	0.000
37	A	135	LYS	1	0.839	0.896	19.423	0.354	0.354	0.000	0.000	0.000	0.000
38	A	136	ARG	1	0.860	0.909	23.662	0.141	0.141	0.000	0.000	0.000	0.000
39	A	137	SER	0	0.055	0.024	24.515	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	138	PRO	0	0.004	0.000	24.742	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	139	PHE	0	0.008	0.000	23.689	0.005	0.005	0.000	0.000	0.000	0.000
42	A	140	ILE	0	0.004	-0.007	19.816	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	141	ALA	0	-0.024	-0.006	19.870	-0.009	-0.009	0.000	0.000	0.000	0.000
44	A	142	ASP	-1	-0.909	-0.957	21.110	-0.151	-0.151	0.000	0.000	0.000	0.000
45	A	143	MET	0	-0.044	0.027	17.409	-0.013	-0.013	0.000	0.000	0.000	0.000
46	A	144	LEU	0	-0.075	-0.024	14.917	-0.020	-0.020	0.000	0.000	0.000	0.000
47	A	145	SER	0	-0.023	-0.013	16.623	0.025	0.025	0.000	0.000	0.000	0.000
48	A	146	SER	0	-0.023	-0.014	17.923	0.013	0.013	0.000	0.000	0.000	0.000
49	A	147	GLY	0	0.023	0.026	13.701	0.016	0.016	0.000	0.000	0.000	0.000
50	A	148	GLU	-1	-0.827	-0.910	12.661	-0.471	-0.471	0.000	0.000	0.000	0.000
51	A	149	VAL	0	-0.040	-0.048	12.759	-0.105	-0.105	0.000	0.000	0.000	0.000
52	A	150	ASP	-1	-0.764	-0.865	8.511	-0.904	-0.904	0.000	0.000	0.000	0.000
53	A	151	LEU	0	-0.057	-0.036	10.745	0.140	0.140	0.000	0.000	0.000	0.000
54	A	152	ALA	0	0.006	0.013	13.276	-0.064	-0.064	0.000	0.000	0.000	0.000
55	A	153	ILE	0	-0.030	-0.009	16.790	0.043	0.043	0.000	0.000	0.000	0.000
56	A	154	THR	0	-0.016	-0.026	19.259	0.001	0.001	0.000	0.000	0.000	0.000
57	A	155	THR	0	0.018	-0.012	22.828	0.009	0.009	0.000	0.000	0.000	0.000
58	A	156	ALA	0	-0.031	-0.002	25.793	0.014	0.014	0.000	0.000	0.000	0.000
59	A	157	LYS	1	0.957	0.971	26.703	0.062	0.062	0.000	0.000	0.000	0.000
60	A	158	VAL	0	0.048	0.044	22.601	0.003	0.003	0.000	0.000	0.000	0.000
61	A	159	ASP	-1	-0.885	-1.029	24.126	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	160	SER	0	-0.010	0.016	25.805	0.008	0.008	0.000	0.000	0.000	0.000
63	A	161	HIS	0	-0.038	0.031	19.458	0.028	0.028	0.000	0.000	0.000	0.000
64	A	162	PRO	0	0.026	0.040	18.337	0.006	0.006	0.000	0.000	0.000	0.000
65	A	163	HIS	0	-0.008	-0.024	19.620	-0.030	-0.030	0.000	0.000	0.000	0.000
66	A	164	VAL	0	0.014	0.025	18.049	0.018	0.018	0.000	0.000	0.000	0.000
67	A	165	ILE	0	0.022	0.007	20.802	-0.025	-0.025	0.000	0.000	0.000	0.000
68	A	166	LEU	0	-0.016	-0.007	18.470	0.003	0.003	0.000	0.000	0.000	0.000
69	A	167	ARG	1	0.872	0.926	22.601	0.149	0.149	0.000	0.000	0.000	0.000
70	A	168	THR	0	-0.021	-0.003	26.251	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	169	SER	0	-0.075	-0.061	29.706	0.002	0.002	0.000	0.000	0.000	0.000
72	A	170	PRO	0	0.049	0.023	32.026	0.002	0.002	0.000	0.000	0.000	0.000
73	A	171	THR	0	-0.025	-0.020	34.644	-0.012	-0.012	0.000	0.000	0.000	0.000
74	A	172	LEU	0	-0.013	-0.001	36.249	0.007	0.007	0.000	0.000	0.000	0.000
75	A	173	TRP	0	0.027	0.004	39.141	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	174	TYR	0	-0.028	-0.033	35.846	0.002	0.002	0.000	0.000	0.000	0.000
77	A	175	CYS	0	-0.016	-0.016	42.115	0.002	0.002	0.000	0.000	0.000	0.000
78	A	176	SER	0	0.036	0.019	44.236	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	177	VAL	0	0.009	-0.010	45.741	0.003	0.003	0.000	0.000	0.000	0.000
80	A	178	ASP	-1	-0.904	-0.934	47.530	-0.065	-0.065	0.000	0.000	0.000	0.000
81	A	179	TYR	0	0.005	0.012	48.261	0.003	0.003	0.000	0.000	0.000	0.000
82	A	180	GLN	0	-0.059	-0.041	50.384	0.004	0.004	0.000	0.000	0.000	0.000
83	A	181	PHE	0	-0.002	-0.007	49.342	0.000	0.000	0.000	0.000	0.000	0.000
84	A	182	GLN	0	-0.010	-0.012	52.528	0.002	0.002	0.000	0.000	0.000	0.000
85	A	183	PRO	0	0.035	0.008	54.448	0.000	0.000	0.000	0.000	0.000	0.000
86	A	184	GLY	0	-0.063	-0.018	55.462	0.001	0.001	0.000	0.000	0.000	0.000
87	A	185	GLU	-1	-0.913	-0.960	54.758	-0.045	-0.045	0.000	0.000	0.000	0.000
88	A	186	PRO	0	-0.049	0.006	51.895	0.000	0.000	0.000	0.000	0.000	0.000
89	A	187	VAL	0	0.033	0.002	46.532	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	188	PRO	0	-0.019	-0.014	48.321	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	189	LEU	0	-0.013	0.007	42.922	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	190	VAL	0	0.004	0.019	40.047	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	191	VAL	0	-0.003	0.005	38.430	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	192	MET	0	-0.024	-0.016	30.834	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	193	ASP	-1	-0.792	-0.848	35.249	-0.113	-0.113	0.000	0.000	0.000	0.000
96	A	194	GLU	-1	-0.866	-0.898	35.575	-0.077	-0.077	0.000	0.000	0.000	0.000
97	A	195	PRO	0	0.016	0.005	31.982	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	196	SER	0	0.026	-0.034	32.703	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	197	LEU	0	0.067	0.046	29.981	0.007	0.007	0.000	0.000	0.000	0.000
100	A	198	TYR	0	0.024	-0.021	30.116	0.003	0.003	0.000	0.000	0.000	0.000
101	A	199	ARG	1	0.802	0.901	35.125	0.085	0.085	0.000	0.000	0.000	0.000
102	A	200	GLU	-1	-0.888	-0.950	36.389	-0.060	-0.060	0.000	0.000	0.000	0.000
103	A	201	MET	0	-0.027	0.009	34.152	0.005	0.005	0.000	0.000	0.000	0.000
104	A	202	ALA	0	0.004	-0.001	38.135	0.005	0.005	0.000	0.000	0.000	0.000
105	A	203	ILE	0	0.043	0.015	40.786	0.004	0.004	0.000	0.000	0.000	0.000
106	A	204	GLU	-1	-0.927	-0.951	38.642	-0.052	-0.052	0.000	0.000	0.000	0.000
107	A	205	HIS	0	-0.027	-0.040	39.347	0.006	0.006	0.000	0.000	0.000	0.000
108	A	206	LEU	0	-0.007	0.001	43.819	0.003	0.003	0.000	0.000	0.000	0.000
109	A	207	THR	0	-0.016	-0.021	45.943	0.003	0.003	0.000	0.000	0.000	0.000
110	A	208	GLN	0	-0.065	-0.024	43.019	0.004	0.004	0.000	0.000	0.000	0.000
111	A	209	ALA	0	-0.041	-0.018	47.559	0.002	0.002	0.000	0.000	0.000	0.000
112	A	210	GLY	0	-0.008	0.007	49.498	0.001	0.001	0.000	0.000	0.000	0.000
113	A	211	VAL	0	-0.043	-0.013	49.414	0.001	0.001	0.000	0.000	0.000	0.000
114	A	212	PRO	0	0.009	0.005	50.015	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	213	TRP	0	0.021	-0.009	46.101	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	214	ARG	1	0.976	0.989	48.574	0.057	0.057	0.000	0.000	0.000	0.000
117	A	215	ILE	0	-0.001	-0.004	43.202	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	216	ALA	0	-0.036	-0.004	45.890	0.001	0.001	0.000	0.000	0.000	0.000
119	A	217	TYR	0	-0.002	-0.012	40.965	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	218	VAL	0	0.017	0.013	39.439	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	219	ALA	0	0.003	0.005	37.727	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	220	SER	0	0.026	-0.016	33.935	0.001	0.001	0.000	0.000	0.000	0.000
123	A	221	SER	0	-0.017	-0.015	31.314	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	222	LEU	0	0.061	0.028	29.329	0.013	0.013	0.000	0.000	0.000	0.000
125	A	223	SER	0	-0.037	-0.021	31.333	0.008	0.008	0.000	0.000	0.000	0.000
126	A	224	ALA	0	0.022	0.016	33.586	0.007	0.007	0.000	0.000	0.000	0.000
127	A	225	ILE	0	-0.005	0.006	35.404	0.007	0.007	0.000	0.000	0.000	0.000
128	A	226	ARG	1	0.865	0.905	30.107	0.175	0.175	0.000	0.000	0.000	0.000
129	A	227	ALA	0	-0.025	-0.002	37.178	0.006	0.006	0.000	0.000	0.000	0.000
130	A	228	ALA	0	0.046	0.019	39.513	0.006	0.006	0.000	0.000	0.000	0.000
131	A	229	VAL	0	-0.002	0.000	39.986	0.005	0.005	0.000	0.000	0.000	0.000
132	A	230	ARG	1	0.868	0.918	37.059	0.119	0.119	0.000	0.000	0.000	0.000
133	A	231	ALA	0	-0.029	-0.003	42.660	0.003	0.003	0.000	0.000	0.000	0.000
134	A	232	GLY	0	0.006	0.008	45.305	0.003	0.003	0.000	0.000	0.000	0.000
135	A	233	LEU	0	-0.057	-0.037	44.266	0.003	0.003	0.000	0.000	0.000	0.000
136	A	234	GLY	0	-0.037	-0.022	46.001	0.002	0.002	0.000	0.000	0.000	0.000
137	A	235	VAL	0	-0.019	0.001	43.816	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	236	THR	0	-0.054	-0.041	38.213	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	237	ALA	0	0.046	0.042	38.577	0.002	0.002	0.000	0.000	0.000	0.000
140	A	238	ARG	1	0.893	0.932	30.651	0.123	0.123	0.000	0.000	0.000	0.000
141	A	239	PRO	0	0.024	0.023	30.462	0.007	0.007	0.000	0.000	0.000	0.000
142	A	240	ILE	0	0.057	0.037	32.591	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	241	GLU	-1	-0.760	-0.848	28.369	-0.128	-0.128	0.000	0.000	0.000	0.000
144	A	242	MET	0	-0.081	-0.021	31.684	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	243	MET	0	-0.014	0.028	33.780	0.001	0.001	0.000	0.000	0.000	0.000
146	A	244	SER	0	-0.029	-0.036	35.846	-0.010	-0.010	0.000	0.000	0.000	0.000
147	A	245	PRO	0	0.021	0.002	38.518	0.004	0.004	0.000	0.000	0.000	0.000
148	A	246	ASP	-1	-0.884	-0.946	40.772	-0.094	-0.094	0.000	0.000	0.000	0.000
149	A	247	LEU	0	-0.046	-0.006	38.734	0.000	0.000	0.000	0.000	0.000	0.000
150	A	248	ARG	1	0.894	0.936	42.817	0.058	0.058	0.000	0.000	0.000	0.000
151	A	249	VAL	0	0.002	-0.010	41.442	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	250	LEU	0	-0.069	-0.018	44.175	0.003	0.003	0.000	0.000	0.000	0.000
153	A	251	GLY	0	0.027	-0.016	45.230	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	252	GLU	-1	-0.912	-0.953	47.150	-0.035	-0.035	0.000	0.000	0.000	0.000
155	A	253	THR	0	-0.039	-0.017	49.799	0.002	0.002	0.000	0.000	0.000	0.000
156	A	254	GLU	-1	-0.838	-0.906	49.806	-0.050	-0.050	0.000	0.000	0.000	0.000
157	A	255	GLY	0	-0.003	0.004	51.698	0.000	0.000	0.000	0.000	0.000	0.000
158	A	256	LEU	0	-0.047	-0.013	46.056	0.000	0.000	0.000	0.000	0.000	0.000
159	A	257	PRO	0	0.004	0.016	44.892	0.001	0.001	0.000	0.000	0.000	0.000
160	A	258	GLY	0	0.016	0.003	43.328	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	259	LEU	0	-0.029	-0.007	38.573	0.000	0.000	0.000	0.000	0.000	0.000
162	A	260	PRO	0	0.007	0.002	35.855	0.001	0.001	0.000	0.000	0.000	0.000
163	A	261	GLU	-1	-0.876	-0.914	32.362	-0.063	-0.063	0.000	0.000	0.000	0.000
164	A	262	THR	0	-0.005	-0.003	28.977	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	263	ARG	1	0.920	0.953	27.015	0.060	0.060	0.000	0.000	0.000	0.000
166	A	264	TYR	0	-0.055	-0.049	23.704	-0.010	-0.010	0.000	0.000	0.000	0.000
167	A	265	VAL	0	-0.017	-0.015	22.302	0.009	0.009	0.000	0.000	0.000	0.000
168	A	266	LEU	0	0.000	0.003	14.586	-0.027	-0.027	0.000	0.000	0.000	0.000
169	A	267	CYS	0	-0.040	-0.016	17.636	0.047	0.047	0.000	0.000	0.000	0.000
170	A	268	LYS	1	1.000	1.005	13.867	-0.174	-0.174	0.000	0.000	0.000	0.000
171	A	269	ASP	-1	-0.767	-0.901	15.019	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	270	LYS	1	0.798	0.873	16.240	0.038	0.038	0.000	0.000	0.000	0.000
173	A	271	GLN	0	-0.077	-0.036	17.069	0.017	0.017	0.000	0.000	0.000	0.000
174	A	272	CYS	0	-0.052	0.001	11.418	0.029	0.029	0.000	0.000	0.000	0.000
175	A	273	ASP	-1	-0.869	-0.937	11.107	0.369	0.369	0.000	0.000	0.000	0.000
176	A	274	ASN	0	-0.014	-0.016	5.267	0.719	0.719	0.000	0.000	0.000	0.000
177	A	275	GLU	-1	-0.921	-0.986	5.121	3.125	3.125	0.000	0.000	0.000	0.000
178	A	276	LEU	0	0.019	0.011	2.232	-0.592	-0.541	1.410	-0.712	-0.748	0.001
179	A	277	ALA	0	0.012	0.006	5.611	-0.264	-0.264	0.000	0.000	0.000	0.000
180	A	278	LEU	0	-0.015	-0.013	8.536	-0.032	-0.032	0.000	0.000	0.000	0.000
181	A	279	ALA	0	0.010	0.030	8.653	-0.049	-0.049	0.000	0.000	0.000	0.000
182	A	280	ILE	0	0.030	0.008	7.900	-0.069	-0.069	0.000	0.000	0.000	0.000
183	A	281	PHE	0	0.008	0.007	11.171	0.007	0.007	0.000	0.000	0.000	0.000
184	A	282	SER	0	0.004	-0.023	13.427	-0.010	-0.010	0.000	0.000	0.000	0.000
185	A	283	ALA	0	-0.045	-0.007	13.599	0.001	0.001	0.000	0.000	0.000	0.000
186	A	284	LEU	0	-0.013	-0.021	14.715	-0.015	-0.015	0.000	0.000	0.000	0.000
187	A	285	GLN	0	0.010	-0.010	17.188	0.010	0.010	0.000	0.000	0.000	0.000
188	A	286	ASN	0	-0.094	-0.049	17.800	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	287	SER	0	-0.054	-0.014	19.361	-0.010	-0.010	0.000	0.000	0.000	0.000
190	A	288	TYR	0	-0.054	-0.040	20.602	-0.011	-0.011	0.000	0.000	0.000	0.000
191	A	289	GLN	0	0.028	0.037	22.242	-0.006	-0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:99:GLY)