FMO DATABASE

FMODB ID: JL519

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	OptH
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	-1970617.501982
FMO2-HF: Nuclear repulsion	1896846.461235
FMO2-HF: Total energy	-73771.040747
FMO2-MP2: Total energy	-73984.610102

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.
1.242	1.871	2.426	-1.575	-1.479	0.004

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 : 0.016 / q_NPA : -0.007

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	0.015	-0.001	3.816	0.703	1.699	-0.013	-0.426	-0.558	0.001
4	A	102	ILE	0	-0.005	0.015	6.832	0.142	0.142	0.000	0.000	0.000	0.000
5	A	103	ILE	0	0.009	0.007	10.490	0.112	0.112	0.000	0.000	0.000	0.000
6	A	104	GLY	0	0.013	0.001	13.184	0.046	0.046	0.000	0.000	0.000	0.000
7	A	105	ALA	0	0.021	0.004	16.646	-0.002	-0.002	0.000	0.000	0.000	0.000
8	A	106	SER	0	0.012	-0.022	19.738	0.017	0.017	0.000	0.000	0.000	0.000
9	A	107	ASP	-1	-0.849	-0.953	23.484	-0.170	-0.170	0.000	0.000	0.000	0.000
10	A	108	ASP	-1	-0.889	-0.921	25.925	-0.178	-0.178	0.000	0.000	0.000	0.000
11	A	109	THR	0	-0.015	-0.007	22.280	-0.009	-0.009	0.000	0.000	0.000	0.000
12	A	110	ALA	0	-0.033	-0.019	21.845	-0.019	-0.019	0.000	0.000	0.000	0.000
13	A	111	ASP	-1	-0.866	-0.944	22.628	-0.212	-0.212	0.000	0.000	0.000	0.000
14	A	112	THR	0	0.004	0.001	24.745	0.001	0.001	0.000	0.000	0.000	0.000
15	A	113	LEU	0	-0.004	-0.010	21.841	-0.010	-0.010	0.000	0.000	0.000	0.000
16	A	114	LEU	0	-0.033	0.009	16.648	-0.026	-0.026	0.000	0.000	0.000	0.000
17	A	115	PRO	0	0.047	0.011	18.211	-0.052	-0.052	0.000	0.000	0.000	0.000
18	A	116	PHE	0	-0.045	-0.010	19.257	-0.018	-0.018	0.000	0.000	0.000	0.000
19	A	117	LEU	0	0.041	0.014	14.727	-0.014	-0.014	0.000	0.000	0.000	0.000
20	A	118	LEU	0	0.009	0.006	13.854	-0.057	-0.057	0.000	0.000	0.000	0.000
21	A	119	ASN	0	0.020	0.013	14.781	-0.076	-0.076	0.000	0.000	0.000	0.000
22	A	120	ARG	1	0.894	0.970	16.186	0.298	0.298	0.000	0.000	0.000	0.000
23	A	121	VAL	0	0.026	-0.002	9.857	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	122	ALA	0	0.009	0.000	11.660	-0.076	-0.076	0.000	0.000	0.000	0.000
25	A	123	THR	0	-0.073	-0.032	12.898	0.028	0.028	0.000	0.000	0.000	0.000
26	A	124	LEU	0	-0.041	-0.022	11.572	0.042	0.042	0.000	0.000	0.000	0.000
27	A	125	TYR	0	-0.012	-0.012	7.427	-0.051	-0.051	0.000	0.000	0.000	0.000
28	A	126	PRO	0	0.045	0.035	9.279	-0.166	-0.166	0.000	0.000	0.000	0.000
29	A	127	ARG	1	0.854	0.915	7.114	0.646	0.646	0.000	0.000	0.000	0.000
30	A	128	LEU	0	0.013	0.026	4.248	-0.469	-0.388	-0.001	-0.034	-0.045	0.000
31	A	129	ALA	0	-0.008	0.001	6.155	0.583	0.583	0.000	0.000	0.000	0.000
32	A	130	ILE	0	-0.039	-0.026	7.542	-0.473	-0.473	0.000	0.000	0.000	0.000
33	A	131	ASP	-1	-0.863	-0.906	10.039	-0.635	-0.635	0.000	0.000	0.000	0.000
34	A	132	VAL	0	-0.012	-0.023	12.031	-0.010	-0.010	0.000	0.000	0.000	0.000
35	A	133	ARG	1	0.899	0.956	13.032	0.513	0.513	0.000	0.000	0.000	0.000
36	A	134	VAL	0	0.005	-0.002	17.713	0.004	0.004	0.000	0.000	0.000	0.000
37	A	135	LYS	1	0.944	0.958	20.017	0.224	0.224	0.000	0.000	0.000	0.000
38	A	136	ARG	1	0.839	0.923	23.662	0.100	0.100	0.000	0.000	0.000	0.000
39	A	137	SER	0	0.057	0.021	24.555	0.003	0.003	0.000	0.000	0.000	0.000
40	A	138	PRO	0	0.020	0.011	24.740	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	139	PHE	0	0.006	-0.009	23.644	0.003	0.003	0.000	0.000	0.000	0.000
42	A	140	ILE	0	-0.001	0.000	19.925	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	141	ALA	0	-0.014	-0.002	19.866	-0.013	-0.013	0.000	0.000	0.000	0.000
44	A	142	ASP	-1	-0.922	-0.965	21.104	-0.110	-0.110	0.000	0.000	0.000	0.000
45	A	143	MET	0	-0.008	0.008	17.491	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	144	LEU	0	-0.085	-0.022	14.888	-0.014	-0.014	0.000	0.000	0.000	0.000
47	A	145	SER	0	-0.038	-0.021	16.615	0.011	0.011	0.000	0.000	0.000	0.000
48	A	146	SER	0	0.011	0.012	17.927	0.013	0.013	0.000	0.000	0.000	0.000
49	A	147	GLY	0	0.032	0.028	13.706	0.030	0.030	0.000	0.000	0.000	0.000
50	A	148	GLU	-1	-0.985	-0.988	12.665	-0.208	-0.208	0.000	0.000	0.000	0.000
51	A	149	VAL	0	-0.116	-0.069	12.766	-0.067	-0.067	0.000	0.000	0.000	0.000
52	A	150	ASP	-1	-0.773	-0.887	8.518	-0.776	-0.776	0.000	0.000	0.000	0.000
53	A	151	LEU	0	-0.062	-0.038	10.449	0.077	0.077	0.000	0.000	0.000	0.000
54	A	152	ALA	0	0.011	0.014	13.275	-0.021	-0.021	0.000	0.000	0.000	0.000
55	A	153	ILE	0	-0.023	-0.006	16.790	0.019	0.019	0.000	0.000	0.000	0.000
56	A	154	THR	0	-0.027	-0.027	19.262	0.018	0.018	0.000	0.000	0.000	0.000
57	A	155	THR	0	0.030	-0.017	22.830	0.000	0.000	0.000	0.000	0.000	0.000
58	A	156	ALA	0	-0.044	-0.003	25.794	0.014	0.014	0.000	0.000	0.000	0.000
59	A	157	LYS	1	0.958	0.970	26.703	0.078	0.078	0.000	0.000	0.000	0.000
60	A	158	VAL	0	0.067	0.054	22.504	0.006	0.006	0.000	0.000	0.000	0.000
61	A	159	ASP	-1	-0.926	-1.053	24.168	-0.084	-0.084	0.000	0.000	0.000	0.000
62	A	160	SER	0	-0.004	0.015	25.811	0.008	0.008	0.000	0.000	0.000	0.000
63	A	161	HIS	0	-0.022	0.040	19.910	0.022	0.022	0.000	0.000	0.000	0.000
64	A	162	PRO	0	0.020	0.034	18.418	0.003	0.003	0.000	0.000	0.000	0.000
65	A	163	HIS	0	-0.039	-0.042	19.618	-0.022	-0.022	0.000	0.000	0.000	0.000
66	A	164	VAL	0	0.021	0.026	18.144	0.015	0.015	0.000	0.000	0.000	0.000
67	A	165	ILE	0	0.011	0.002	20.806	-0.012	-0.012	0.000	0.000	0.000	0.000
68	A	166	LEU	0	-0.022	-0.013	18.429	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	167	ARG	1	0.868	0.921	22.608	0.193	0.193	0.000	0.000	0.000	0.000
70	A	168	THR	0	-0.011	0.014	26.259	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	169	SER	0	-0.061	-0.049	29.712	0.000	0.000	0.000	0.000	0.000	0.000
72	A	170	PRO	0	0.059	0.028	32.033	0.003	0.003	0.000	0.000	0.000	0.000
73	A	171	THR	0	-0.025	-0.021	34.651	-0.011	-0.011	0.000	0.000	0.000	0.000
74	A	172	LEU	0	-0.016	-0.007	36.254	0.006	0.006	0.000	0.000	0.000	0.000
75	A	173	TRP	0	0.034	0.016	39.146	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	174	TYR	0	-0.015	-0.035	35.863	0.001	0.001	0.000	0.000	0.000	0.000
77	A	175	CYS	0	-0.016	-0.012	42.121	0.003	0.003	0.000	0.000	0.000	0.000
78	A	176	SER	0	0.058	0.038	44.243	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	177	VAL	0	0.011	-0.002	45.748	0.002	0.002	0.000	0.000	0.000	0.000
80	A	178	ASP	-1	-0.923	-0.956	47.538	-0.058	-0.058	0.000	0.000	0.000	0.000
81	A	179	TYR	0	-0.013	-0.007	48.221	0.003	0.003	0.000	0.000	0.000	0.000
82	A	180	GLN	0	-0.054	-0.034	50.390	0.002	0.002	0.000	0.000	0.000	0.000
83	A	181	PHE	0	-0.015	-0.011	49.926	0.000	0.000	0.000	0.000	0.000	0.000
84	A	182	GLN	0	-0.006	-0.015	52.534	0.001	0.001	0.000	0.000	0.000	0.000
85	A	183	PRO	0	0.028	0.009	54.471	0.000	0.000	0.000	0.000	0.000	0.000
86	A	184	GLY	0	-0.056	-0.018	55.466	0.000	0.000	0.000	0.000	0.000	0.000
87	A	185	GLU	-1	-0.907	-0.953	54.833	-0.040	-0.040	0.000	0.000	0.000	0.000
88	A	186	PRO	0	-0.051	0.002	51.927	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	187	VAL	0	0.028	0.004	46.444	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	188	PRO	0	-0.014	-0.012	48.323	0.000	0.000	0.000	0.000	0.000	0.000
91	A	189	LEU	0	-0.016	0.000	42.723	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	190	VAL	0	0.008	0.024	40.475	0.001	0.001	0.000	0.000	0.000	0.000
93	A	191	VAL	0	-0.017	0.009	38.441	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	192	MET	0	-0.007	-0.010	30.917	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	193	ASP	-1	-0.790	-0.874	35.304	-0.084	-0.084	0.000	0.000	0.000	0.000
96	A	194	GLU	-1	-0.983	-0.956	35.574	-0.066	-0.066	0.000	0.000	0.000	0.000
97	A	195	PRO	0	0.024	0.008	31.905	0.000	0.000	0.000	0.000	0.000	0.000
98	A	196	SER	0	0.013	-0.040	32.704	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	197	LEU	0	0.085	0.049	30.202	0.005	0.005	0.000	0.000	0.000	0.000
100	A	198	TYR	0	0.006	-0.016	30.252	0.002	0.002	0.000	0.000	0.000	0.000
101	A	199	ARG	1	0.871	0.947	35.127	0.073	0.073	0.000	0.000	0.000	0.000
102	A	200	GLU	-1	-0.887	-0.949	36.403	-0.062	-0.062	0.000	0.000	0.000	0.000
103	A	201	MET	0	0.014	0.031	34.477	0.003	0.003	0.000	0.000	0.000	0.000
104	A	202	ALA	0	-0.025	-0.009	38.136	0.004	0.004	0.000	0.000	0.000	0.000
105	A	203	ILE	0	0.027	0.005	40.787	0.003	0.003	0.000	0.000	0.000	0.000
106	A	204	GLU	-1	-0.908	-0.940	38.667	-0.066	-0.066	0.000	0.000	0.000	0.000
107	A	205	HIS	0	-0.025	-0.039	39.187	0.004	0.004	0.000	0.000	0.000	0.000
108	A	206	LEU	0	-0.020	-0.003	43.821	0.002	0.002	0.000	0.000	0.000	0.000
109	A	207	THR	0	-0.024	-0.027	45.856	0.003	0.003	0.000	0.000	0.000	0.000
110	A	208	GLN	0	-0.071	-0.038	42.877	0.003	0.003	0.000	0.000	0.000	0.000
111	A	209	ALA	0	-0.047	-0.018	47.559	0.002	0.002	0.000	0.000	0.000	0.000
112	A	210	GLY	0	-0.009	0.009	49.499	0.001	0.001	0.000	0.000	0.000	0.000
113	A	211	VAL	0	-0.035	-0.007	49.519	0.001	0.001	0.000	0.000	0.000	0.000
114	A	212	PRO	0	0.011	0.010	50.016	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	213	TRP	0	0.019	-0.008	46.138	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	214	ARG	1	0.988	0.996	48.564	0.052	0.052	0.000	0.000	0.000	0.000
117	A	215	ILE	0	-0.005	-0.005	43.326	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	216	ALA	0	-0.040	-0.014	45.878	0.002	0.002	0.000	0.000	0.000	0.000
119	A	217	TYR	0	-0.013	-0.016	40.716	0.000	0.000	0.000	0.000	0.000	0.000
120	A	218	VAL	0	0.020	0.016	39.357	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	219	ALA	0	0.001	0.004	37.615	0.001	0.001	0.000	0.000	0.000	0.000
122	A	220	SER	0	0.015	-0.006	33.913	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	221	SER	0	0.008	-0.002	31.327	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	222	LEU	0	0.075	0.033	29.898	0.009	0.009	0.000	0.000	0.000	0.000
125	A	223	SER	0	-0.044	-0.024	31.286	0.004	0.004	0.000	0.000	0.000	0.000
126	A	224	ALA	0	0.020	0.014	33.591	0.005	0.005	0.000	0.000	0.000	0.000
127	A	225	ILE	0	-0.007	0.006	35.340	0.006	0.006	0.000	0.000	0.000	0.000
128	A	226	ARG	1	0.970	0.968	31.189	0.143	0.143	0.000	0.000	0.000	0.000
129	A	227	ALA	0	-0.033	-0.002	37.184	0.004	0.004	0.000	0.000	0.000	0.000
130	A	228	ALA	0	0.047	0.020	39.519	0.004	0.004	0.000	0.000	0.000	0.000
131	A	229	VAL	0	-0.004	0.000	39.875	0.004	0.004	0.000	0.000	0.000	0.000
132	A	230	ARG	1	0.912	0.958	36.681	0.106	0.106	0.000	0.000	0.000	0.000
133	A	231	ALA	0	-0.033	-0.005	42.667	0.003	0.003	0.000	0.000	0.000	0.000
134	A	232	GLY	0	0.003	0.006	45.311	0.003	0.003	0.000	0.000	0.000	0.000
135	A	233	LEU	0	-0.062	-0.039	44.480	0.003	0.003	0.000	0.000	0.000	0.000
136	A	234	GLY	0	-0.031	-0.014	46.017	0.002	0.002	0.000	0.000	0.000	0.000
137	A	235	VAL	0	-0.015	0.005	43.828	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	236	THR	0	-0.053	-0.048	38.216	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	237	ALA	0	0.046	0.040	38.578	0.001	0.001	0.000	0.000	0.000	0.000
140	A	238	ARG	1	0.895	0.937	31.208	0.115	0.115	0.000	0.000	0.000	0.000
141	A	239	PRO	0	0.025	0.026	30.473	0.005	0.005	0.000	0.000	0.000	0.000
142	A	240	ILE	0	0.057	0.033	32.565	0.000	0.000	0.000	0.000	0.000	0.000
143	A	241	GLU	-1	-0.782	-0.865	28.386	-0.154	-0.154	0.000	0.000	0.000	0.000
144	A	242	MET	0	-0.076	-0.016	31.692	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	243	MET	0	-0.024	0.032	33.787	0.004	0.004	0.000	0.000	0.000	0.000
146	A	244	SER	0	-0.037	-0.052	35.855	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	245	PRO	0	0.017	-0.009	38.527	0.004	0.004	0.000	0.000	0.000	0.000
148	A	246	ASP	-1	-0.907	-0.970	40.696	-0.084	-0.084	0.000	0.000	0.000	0.000
149	A	247	LEU	0	-0.047	-0.006	38.827	0.002	0.002	0.000	0.000	0.000	0.000
150	A	248	ARG	1	0.903	0.953	42.825	0.059	0.059	0.000	0.000	0.000	0.000
151	A	249	VAL	0	0.003	-0.011	41.489	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	250	LEU	0	-0.056	-0.017	44.182	0.003	0.003	0.000	0.000	0.000	0.000
153	A	251	GLY	0	0.027	-0.016	45.236	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	252	GLU	-1	-0.913	-0.956	47.155	-0.049	-0.049	0.000	0.000	0.000	0.000
155	A	253	THR	0	-0.024	-0.008	49.804	0.002	0.002	0.000	0.000	0.000	0.000
156	A	254	GLU	-1	-0.871	-0.926	49.553	-0.056	-0.056	0.000	0.000	0.000	0.000
157	A	255	GLY	0	0.013	0.008	51.719	0.001	0.001	0.000	0.000	0.000	0.000
158	A	256	LEU	0	-0.043	-0.013	46.043	0.000	0.000	0.000	0.000	0.000	0.000
159	A	257	PRO	0	0.004	0.021	44.623	0.000	0.000	0.000	0.000	0.000	0.000
160	A	258	GLY	0	0.014	-0.008	43.333	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	259	LEU	0	-0.043	-0.014	38.653	0.001	0.001	0.000	0.000	0.000	0.000
162	A	260	PRO	0	0.020	0.007	35.811	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	261	GLU	-1	-0.919	-0.949	33.330	-0.103	-0.103	0.000	0.000	0.000	0.000
164	A	262	THR	0	-0.008	-0.003	29.067	0.000	0.000	0.000	0.000	0.000	0.000
165	A	263	ARG	1	0.964	0.973	27.311	0.120	0.120	0.000	0.000	0.000	0.000
166	A	264	TYR	0	-0.032	-0.034	23.654	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	265	VAL	0	-0.017	-0.009	22.321	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	266	LEU	0	0.001	-0.002	14.665	-0.015	-0.015	0.000	0.000	0.000	0.000
169	A	267	CYS	0	-0.031	-0.014	17.646	0.039	0.039	0.000	0.000	0.000	0.000
170	A	268	LYS	1	1.001	1.005	13.878	0.091	0.091	0.000	0.000	0.000	0.000
171	A	269	ASP	-1	-0.816	-0.919	15.016	-0.065	-0.065	0.000	0.000	0.000	0.000
172	A	270	LYS	1	0.816	0.878	16.232	0.077	0.077	0.000	0.000	0.000	0.000
173	A	271	GLN	0	-0.053	-0.025	17.058	0.000	0.000	0.000	0.000	0.000	0.000
174	A	272	CYS	0	-0.040	0.016	11.117	0.016	0.016	0.000	0.000	0.000	0.000
175	A	273	ASP	-1	-0.874	-0.940	11.094	0.191	0.191	0.000	0.000	0.000	0.000
176	A	274	ASN	0	-0.006	-0.007	5.286	0.310	0.310	0.000	0.000	0.000	0.000
177	A	275	GLU	-1	-0.919	-0.987	5.118	0.687	0.687	0.000	0.000	0.000	0.000
178	A	276	LEU	0	0.030	0.016	2.093	-0.183	-0.631	2.440	-1.115	-0.876	0.003
179	A	277	ALA	0	0.001	0.003	5.613	-0.064	-0.064	0.000	0.000	0.000	0.000
180	A	278	LEU	0	-0.023	-0.019	8.535	0.048	0.048	0.000	0.000	0.000	0.000
181	A	279	ALA	0	0.006	0.014	8.726	0.040	0.040	0.000	0.000	0.000	0.000
182	A	280	ILE	0	0.026	0.005	7.895	0.038	0.038	0.000	0.000	0.000	0.000
183	A	281	PHE	0	-0.002	0.006	11.177	0.067	0.067	0.000	0.000	0.000	0.000
184	A	282	SER	0	0.022	-0.003	13.433	0.045	0.045	0.000	0.000	0.000	0.000
185	A	283	ALA	0	-0.052	-0.010	13.666	0.034	0.034	0.000	0.000	0.000	0.000
186	A	284	LEU	0	-0.016	-0.022	14.781	0.027	0.027	0.000	0.000	0.000	0.000
187	A	285	GLN	0	0.007	-0.015	17.193	0.025	0.025	0.000	0.000	0.000	0.000
188	A	286	ASN	0	-0.081	-0.037	17.765	0.036	0.036	0.000	0.000	0.000	0.000
189	A	287	SER	0	-0.058	-0.021	19.443	0.002	0.002	0.000	0.000	0.000	0.000
190	A	288	TYR	0	-0.041	-0.023	20.627	0.000	0.000	0.000	0.000	0.000	0.000
191	A	289	GLN	0	0.020	0.035	22.211	0.011	0.011	0.000	0.000	0.000	0.000

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