FMO DATABASE

FMODB ID: LZK19

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	OptAll
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	-1979790.372268
FMO2-HF: Nuclear repulsion	1906017.78159
FMO2-HF: Total energy	-73772.590678
FMO2-MP2: Total energy	-73986.114538

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.
1.385	3.948	0.35	-1.36	-1.552	0.002

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 : 0.046 / q_NPA : 0.026

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	-0.024	-0.008	3.863	-0.078	1.741	-0.012	-1.023	-0.784	0.004
4	A	102	ILE	0	-0.009	0.008	6.934	0.066	0.066	0.000	0.000	0.000	0.000
5	A	103	ILE	0	0.001	-0.005	10.531	0.156	0.156	0.000	0.000	0.000	0.000
6	A	104	GLY	0	0.023	0.018	13.633	0.024	0.024	0.000	0.000	0.000	0.000
7	A	105	ALA	0	0.009	-0.007	16.981	0.014	0.014	0.000	0.000	0.000	0.000
8	A	106	SER	0	0.047	0.016	20.077	0.015	0.015	0.000	0.000	0.000	0.000
9	A	107	ASP	-1	-0.829	-0.927	23.884	-0.208	-0.208	0.000	0.000	0.000	0.000
10	A	108	ASP	-1	-0.812	-0.887	26.547	-0.182	-0.182	0.000	0.000	0.000	0.000
11	A	109	THR	0	-0.017	-0.013	22.632	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	110	ALA	0	-0.019	-0.016	21.972	-0.018	-0.018	0.000	0.000	0.000	0.000
13	A	111	ASP	-1	-0.782	-0.881	22.805	-0.247	-0.247	0.000	0.000	0.000	0.000
14	A	112	THR	0	-0.005	0.007	25.319	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	113	LEU	0	-0.021	-0.032	22.319	0.008	0.008	0.000	0.000	0.000	0.000
16	A	114	LEU	0	-0.011	0.021	16.774	-0.017	-0.017	0.000	0.000	0.000	0.000
17	A	115	PRO	0	0.034	0.011	18.279	-0.051	-0.051	0.000	0.000	0.000	0.000
18	A	116	PHE	0	-0.014	0.008	18.976	-0.021	-0.021	0.000	0.000	0.000	0.000
19	A	117	LEU	0	0.039	0.018	15.153	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	118	LEU	0	0.025	0.009	13.588	-0.050	-0.050	0.000	0.000	0.000	0.000
21	A	119	ASN	0	-0.036	-0.024	14.172	-0.054	-0.054	0.000	0.000	0.000	0.000
22	A	120	ARG	1	0.857	0.942	15.648	0.220	0.220	0.000	0.000	0.000	0.000
23	A	121	VAL	0	0.031	0.008	9.523	0.028	0.028	0.000	0.000	0.000	0.000
24	A	122	ALA	0	-0.002	-0.003	10.774	-0.060	-0.060	0.000	0.000	0.000	0.000
25	A	123	THR	0	-0.059	-0.047	12.282	0.053	0.053	0.000	0.000	0.000	0.000
26	A	124	LEU	0	-0.050	-0.014	10.871	0.069	0.069	0.000	0.000	0.000	0.000
27	A	125	TYR	0	0.017	0.005	6.559	0.026	0.026	0.000	0.000	0.000	0.000
28	A	126	PRO	0	0.043	0.031	8.502	-0.327	-0.327	0.000	0.000	0.000	0.000
29	A	127	ARG	1	0.853	0.910	7.527	0.918	0.918	0.000	0.000	0.000	0.000
30	A	128	LEU	0	-0.018	0.014	3.497	-0.680	-0.483	0.003	-0.074	-0.126	0.000
31	A	129	ALA	0	-0.010	-0.002	6.081	0.638	0.638	0.000	0.000	0.000	0.000
32	A	130	ILE	0	-0.021	-0.015	7.446	-0.535	-0.535	0.000	0.000	0.000	0.000
33	A	131	ASP	-1	-0.816	-0.887	10.095	-0.700	-0.700	0.000	0.000	0.000	0.000
34	A	132	VAL	0	-0.022	-0.020	12.162	0.034	0.034	0.000	0.000	0.000	0.000
35	A	133	ARG	1	0.788	0.875	13.204	0.747	0.747	0.000	0.000	0.000	0.000
36	A	134	VAL	0	0.005	0.001	17.913	0.033	0.033	0.000	0.000	0.000	0.000
37	A	135	LYS	1	0.832	0.903	19.652	0.353	0.353	0.000	0.000	0.000	0.000
38	A	136	ARG	1	0.844	0.897	23.613	0.146	0.146	0.000	0.000	0.000	0.000
39	A	137	SER	0	0.059	0.025	24.571	0.001	0.001	0.000	0.000	0.000	0.000
40	A	138	PRO	0	0.001	0.002	24.637	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	139	PHE	0	0.022	0.003	23.699	0.004	0.004	0.000	0.000	0.000	0.000
42	A	140	ILE	0	-0.049	-0.020	19.904	-0.012	-0.012	0.000	0.000	0.000	0.000
43	A	141	ALA	0	-0.012	-0.001	19.945	-0.010	-0.010	0.000	0.000	0.000	0.000
44	A	142	ASP	-1	-0.900	-0.934	21.344	-0.158	-0.158	0.000	0.000	0.000	0.000
45	A	143	MET	0	-0.035	-0.002	17.367	-0.013	-0.013	0.000	0.000	0.000	0.000
46	A	144	LEU	0	-0.041	-0.009	14.931	-0.019	-0.019	0.000	0.000	0.000	0.000
47	A	145	SER	0	-0.043	-0.018	16.750	0.027	0.027	0.000	0.000	0.000	0.000
48	A	146	SER	0	-0.052	-0.028	18.573	0.017	0.017	0.000	0.000	0.000	0.000
49	A	147	GLY	0	0.027	0.024	14.169	0.019	0.019	0.000	0.000	0.000	0.000
50	A	148	GLU	-1	-0.831	-0.904	13.392	-0.441	-0.441	0.000	0.000	0.000	0.000
51	A	149	VAL	0	-0.019	-0.032	12.542	-0.100	-0.100	0.000	0.000	0.000	0.000
52	A	150	ASP	-1	-0.774	-0.862	8.161	-1.005	-1.005	0.000	0.000	0.000	0.000
53	A	151	LEU	0	-0.039	-0.028	10.937	0.128	0.128	0.000	0.000	0.000	0.000
54	A	152	ALA	0	0.005	0.008	13.411	-0.043	-0.043	0.000	0.000	0.000	0.000
55	A	153	ILE	0	-0.029	-0.009	16.904	0.029	0.029	0.000	0.000	0.000	0.000
56	A	154	THR	0	-0.016	-0.021	19.597	0.008	0.008	0.000	0.000	0.000	0.000
57	A	155	THR	0	0.017	-0.011	23.281	0.005	0.005	0.000	0.000	0.000	0.000
58	A	156	ALA	0	-0.023	-0.004	25.751	0.015	0.015	0.000	0.000	0.000	0.000
59	A	157	LYS	1	0.894	0.945	27.304	0.076	0.076	0.000	0.000	0.000	0.000
60	A	158	VAL	0	-0.010	-0.011	23.054	0.005	0.005	0.000	0.000	0.000	0.000
61	A	159	ASP	-1	-0.868	-0.930	25.092	-0.037	-0.037	0.000	0.000	0.000	0.000
62	A	160	SER	0	-0.019	0.008	26.189	0.008	0.008	0.000	0.000	0.000	0.000
63	A	161	HIS	0	0.033	0.024	19.588	0.027	0.027	0.000	0.000	0.000	0.000
64	A	162	PRO	0	-0.001	0.022	18.402	0.001	0.001	0.000	0.000	0.000	0.000
65	A	163	HIS	0	-0.004	-0.016	19.490	-0.031	-0.031	0.000	0.000	0.000	0.000
66	A	164	VAL	0	0.014	0.014	18.670	0.021	0.021	0.000	0.000	0.000	0.000
67	A	165	ILE	0	0.018	0.008	21.425	-0.023	-0.023	0.000	0.000	0.000	0.000
68	A	166	LEU	0	-0.013	0.002	18.690	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	167	ARG	1	0.855	0.920	22.823	0.181	0.181	0.000	0.000	0.000	0.000
70	A	168	THR	0	-0.012	-0.005	26.488	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	169	SER	0	-0.055	-0.051	29.952	0.002	0.002	0.000	0.000	0.000	0.000
72	A	170	PRO	0	0.011	0.004	32.226	0.002	0.002	0.000	0.000	0.000	0.000
73	A	171	THR	0	-0.021	-0.023	34.765	-0.013	-0.013	0.000	0.000	0.000	0.000
74	A	172	LEU	0	-0.014	-0.002	36.555	0.007	0.007	0.000	0.000	0.000	0.000
75	A	173	TRP	0	0.028	0.007	39.370	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	174	TYR	0	-0.049	-0.053	36.322	0.001	0.001	0.000	0.000	0.000	0.000
77	A	175	CYS	0	0.001	0.000	42.331	0.002	0.002	0.000	0.000	0.000	0.000
78	A	176	SER	0	0.049	0.011	44.475	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	177	VAL	0	-0.005	-0.009	45.991	0.004	0.004	0.000	0.000	0.000	0.000
80	A	178	ASP	-1	-0.868	-0.908	47.534	-0.070	-0.070	0.000	0.000	0.000	0.000
81	A	179	TYR	0	-0.009	0.002	48.400	0.004	0.004	0.000	0.000	0.000	0.000
82	A	180	GLN	0	-0.049	-0.036	50.521	0.004	0.004	0.000	0.000	0.000	0.000
83	A	181	PHE	0	0.001	-0.006	49.421	0.001	0.001	0.000	0.000	0.000	0.000
84	A	182	GLN	0	-0.013	-0.013	52.641	0.003	0.003	0.000	0.000	0.000	0.000
85	A	183	PRO	0	0.005	-0.008	54.565	0.000	0.000	0.000	0.000	0.000	0.000
86	A	184	GLY	0	-0.034	0.002	55.603	0.001	0.001	0.000	0.000	0.000	0.000
87	A	185	GLU	-1	-0.843	-0.913	54.511	-0.050	-0.050	0.000	0.000	0.000	0.000
88	A	186	PRO	0	-0.065	-0.018	52.106	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	187	VAL	0	0.055	0.013	46.804	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	188	PRO	0	0.009	-0.005	48.381	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	189	LEU	0	0.011	0.019	43.014	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	190	VAL	0	0.009	0.020	40.634	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	191	VAL	0	-0.006	-0.005	38.758	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	192	MET	0	-0.025	0.003	30.884	0.001	0.001	0.000	0.000	0.000	0.000
95	A	193	ASP	-1	-0.750	-0.832	35.236	-0.118	-0.118	0.000	0.000	0.000	0.000
96	A	194	GLU	-1	-0.850	-0.891	35.766	-0.083	-0.083	0.000	0.000	0.000	0.000
97	A	195	PRO	0	0.012	0.008	31.821	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	196	SER	0	0.031	-0.022	32.580	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	197	LEU	0	0.039	0.028	30.056	0.007	0.007	0.000	0.000	0.000	0.000
100	A	198	TYR	0	0.043	-0.013	30.478	0.002	0.002	0.000	0.000	0.000	0.000
101	A	199	ARG	1	0.773	0.882	35.400	0.092	0.092	0.000	0.000	0.000	0.000
102	A	200	GLU	-1	-0.885	-0.941	36.334	-0.070	-0.070	0.000	0.000	0.000	0.000
103	A	201	MET	0	-0.039	0.001	34.259	0.005	0.005	0.000	0.000	0.000	0.000
104	A	202	ALA	0	0.044	0.013	38.243	0.005	0.005	0.000	0.000	0.000	0.000
105	A	203	ILE	0	0.031	0.021	41.147	0.004	0.004	0.000	0.000	0.000	0.000
106	A	204	GLU	-1	-0.864	-0.935	38.353	-0.065	-0.065	0.000	0.000	0.000	0.000
107	A	205	HIS	0	-0.038	-0.036	39.240	0.006	0.006	0.000	0.000	0.000	0.000
108	A	206	LEU	0	-0.008	0.003	43.770	0.003	0.003	0.000	0.000	0.000	0.000
109	A	207	THR	0	-0.001	-0.016	46.062	0.003	0.003	0.000	0.000	0.000	0.000
110	A	208	GLN	0	-0.063	-0.021	43.145	0.005	0.005	0.000	0.000	0.000	0.000
111	A	209	ALA	0	-0.034	-0.011	47.565	0.003	0.003	0.000	0.000	0.000	0.000
112	A	210	GLY	0	-0.019	-0.005	49.664	0.002	0.002	0.000	0.000	0.000	0.000
113	A	211	VAL	0	-0.019	0.000	49.557	0.001	0.001	0.000	0.000	0.000	0.000
114	A	212	PRO	0	0.009	0.006	50.201	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	213	TRP	0	-0.007	-0.022	46.027	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	214	ARG	1	0.861	0.919	48.801	0.060	0.060	0.000	0.000	0.000	0.000
117	A	215	ILE	0	-0.022	-0.001	43.301	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	216	ALA	0	-0.034	-0.009	45.752	0.003	0.003	0.000	0.000	0.000	0.000
119	A	217	TYR	0	-0.007	-0.011	40.949	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	218	VAL	0	0.004	0.002	39.589	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	219	ALA	0	0.012	0.007	37.880	0.000	0.000	0.000	0.000	0.000	0.000
122	A	220	SER	0	0.003	-0.026	33.720	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	221	SER	0	-0.011	-0.017	31.085	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	222	LEU	0	0.049	0.020	29.864	0.012	0.012	0.000	0.000	0.000	0.000
125	A	223	SER	0	-0.024	-0.016	31.290	0.007	0.007	0.000	0.000	0.000	0.000
126	A	224	ALA	0	0.023	0.031	33.682	0.007	0.007	0.000	0.000	0.000	0.000
127	A	225	ILE	0	-0.001	0.009	35.826	0.008	0.008	0.000	0.000	0.000	0.000
128	A	226	ARG	1	0.850	0.894	30.094	0.188	0.188	0.000	0.000	0.000	0.000
129	A	227	ALA	0	0.003	0.005	37.378	0.006	0.006	0.000	0.000	0.000	0.000
130	A	228	ALA	0	0.014	0.005	39.669	0.006	0.006	0.000	0.000	0.000	0.000
131	A	229	VAL	0	-0.004	-0.004	40.148	0.006	0.006	0.000	0.000	0.000	0.000
132	A	230	ARG	1	0.861	0.907	37.468	0.125	0.125	0.000	0.000	0.000	0.000
133	A	231	ALA	0	-0.035	-0.012	42.934	0.004	0.004	0.000	0.000	0.000	0.000
134	A	232	GLY	0	0.024	0.019	45.415	0.004	0.004	0.000	0.000	0.000	0.000
135	A	233	LEU	0	-0.070	-0.045	44.535	0.003	0.003	0.000	0.000	0.000	0.000
136	A	234	GLY	0	-0.032	-0.021	46.360	0.003	0.003	0.000	0.000	0.000	0.000
137	A	235	VAL	0	-0.028	-0.001	44.111	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	236	THR	0	-0.047	-0.033	38.511	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	237	ALA	0	0.032	0.024	39.039	0.003	0.003	0.000	0.000	0.000	0.000
140	A	238	ARG	1	0.830	0.896	30.348	0.139	0.139	0.000	0.000	0.000	0.000
141	A	239	PRO	0	0.041	0.026	30.710	0.007	0.007	0.000	0.000	0.000	0.000
142	A	240	ILE	0	0.036	0.037	32.889	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	241	GLU	-1	-0.751	-0.842	28.958	-0.150	-0.150	0.000	0.000	0.000	0.000
144	A	242	MET	0	-0.073	-0.018	32.199	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	243	MET	0	0.007	0.045	34.487	0.003	0.003	0.000	0.000	0.000	0.000
146	A	244	SER	0	-0.034	-0.047	36.312	-0.010	-0.010	0.000	0.000	0.000	0.000
147	A	245	PRO	0	0.012	0.001	38.862	0.004	0.004	0.000	0.000	0.000	0.000
148	A	246	ASP	-1	-0.867	-0.924	41.138	-0.100	-0.100	0.000	0.000	0.000	0.000
149	A	247	LEU	0	-0.058	-0.022	38.983	0.000	0.000	0.000	0.000	0.000	0.000
150	A	248	ARG	1	0.871	0.930	43.107	0.065	0.065	0.000	0.000	0.000	0.000
151	A	249	VAL	0	-0.001	-0.008	41.724	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	250	LEU	0	-0.034	-0.012	44.348	0.003	0.003	0.000	0.000	0.000	0.000
153	A	251	GLY	0	0.003	-0.025	45.299	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	252	GLU	-1	-0.906	-0.941	47.475	-0.044	-0.044	0.000	0.000	0.000	0.000
155	A	253	THR	0	-0.038	-0.018	50.310	0.002	0.002	0.000	0.000	0.000	0.000
156	A	254	GLU	-1	-0.834	-0.902	50.013	-0.058	-0.058	0.000	0.000	0.000	0.000
157	A	255	GLY	0	0.009	0.007	52.265	0.000	0.000	0.000	0.000	0.000	0.000
158	A	256	LEU	0	-0.055	-0.021	46.375	0.000	0.000	0.000	0.000	0.000	0.000
159	A	257	PRO	0	0.010	0.016	45.418	0.001	0.001	0.000	0.000	0.000	0.000
160	A	258	GLY	0	0.014	0.005	43.719	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	259	LEU	0	-0.034	-0.017	38.725	0.000	0.000	0.000	0.000	0.000	0.000
162	A	260	PRO	0	0.015	0.004	35.839	0.001	0.001	0.000	0.000	0.000	0.000
163	A	261	GLU	-1	-0.860	-0.902	32.345	-0.085	-0.085	0.000	0.000	0.000	0.000
164	A	262	THR	0	-0.008	-0.006	29.238	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	263	ARG	1	0.906	0.945	27.247	0.083	0.083	0.000	0.000	0.000	0.000
166	A	264	TYR	0	-0.035	-0.040	24.387	-0.009	-0.009	0.000	0.000	0.000	0.000
167	A	265	VAL	0	-0.040	-0.028	22.784	0.006	0.006	0.000	0.000	0.000	0.000
168	A	266	LEU	0	0.010	0.013	15.003	-0.027	-0.027	0.000	0.000	0.000	0.000
169	A	267	CYS	0	-0.047	-0.032	17.946	0.051	0.051	0.000	0.000	0.000	0.000
170	A	268	LYS	1	0.957	0.985	14.140	-0.077	-0.077	0.000	0.000	0.000	0.000
171	A	269	ASP	-1	-0.752	-0.890	15.342	-0.017	-0.017	0.000	0.000	0.000	0.000
172	A	270	LYS	1	0.805	0.870	16.572	0.058	0.058	0.000	0.000	0.000	0.000
173	A	271	GLN	0	-0.087	-0.037	17.102	0.019	0.019	0.000	0.000	0.000	0.000
174	A	272	CYS	0	-0.044	-0.001	11.663	0.023	0.023	0.000	0.000	0.000	0.000
175	A	273	ASP	-1	-0.862	-0.938	11.150	0.276	0.276	0.000	0.000	0.000	0.000
176	A	274	ASN	0	-0.007	-0.018	5.019	0.648	0.648	0.000	0.000	0.000	0.000
177	A	275	GLU	-1	-0.906	-0.966	5.423	2.774	2.774	0.000	0.000	0.000	0.000
178	A	276	LEU	0	-0.004	0.011	2.605	-1.002	-0.455	0.359	-0.263	-0.642	-0.002
179	A	277	ALA	0	0.027	0.008	5.993	-0.243	-0.243	0.000	0.000	0.000	0.000
180	A	278	LEU	0	-0.013	-0.009	8.598	0.001	0.001	0.000	0.000	0.000	0.000
181	A	279	ALA	0	0.003	0.020	8.910	-0.035	-0.035	0.000	0.000	0.000	0.000
182	A	280	ILE	0	0.012	0.000	7.844	-0.033	-0.033	0.000	0.000	0.000	0.000
183	A	281	PHE	0	0.016	0.003	11.416	0.030	0.030	0.000	0.000	0.000	0.000
184	A	282	SER	0	-0.008	-0.020	13.731	0.019	0.019	0.000	0.000	0.000	0.000
185	A	283	ALA	0	-0.029	-0.006	13.749	0.016	0.016	0.000	0.000	0.000	0.000
186	A	284	LEU	0	-0.007	-0.006	14.911	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	285	GLN	0	0.019	-0.004	17.360	0.015	0.015	0.000	0.000	0.000	0.000
188	A	286	ASN	0	-0.072	-0.046	18.342	0.009	0.009	0.000	0.000	0.000	0.000
189	A	287	SER	0	-0.064	-0.013	19.105	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	288	TYR	0	-0.053	-0.039	20.667	-0.016	-0.016	0.000	0.000	0.000	0.000
191	A	289	GLN	0	0.003	0.019	22.348	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:99:GLY)