FMO DATABASE

FMODB ID: RY1J8

Calculation Name: 2FBE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2FBE

Chain ID: A

ChEMBL ID:

UniProt ID: A6NLU0

Base Structure: X-ray

Registration Date: 2023-09-26

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	188
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2110574.641914
FMO2-HF: Nuclear repulsion	2035608.867696
FMO2-HF: Total energy	-74965.774218
FMO2-MP2: Total energy	-75181.58397

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:1:GLY)

Summations of interaction energy for fragment #1(A:1: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.
-3.808	0.561	3.667	-4.078	-3.956	-0.029

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.028 / q_NPA : 0.005

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	3	LEU	0	-0.063	-0.015	3.153	1.262	2.663	0.017	-0.642	-0.776	0.000
4	A	4	GLY	0	0.037	0.016	5.169	0.016	0.035	-0.001	-0.006	-0.011	0.000
5	A	5	SER	0	-0.031	-0.011	7.573	0.308	0.308	0.000	0.000	0.000	0.000
6	A	6	PRO	0	0.038	0.001	7.166	-0.058	-0.058	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.866	-0.936	8.266	-0.691	-0.691	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.002	-0.015	10.224	0.130	0.130	0.000	0.000	0.000	0.000
9	A	9	GLN	0	-0.014	-0.009	6.266	0.083	0.083	0.000	0.000	0.000	0.000
10	A	10	VAL	0	-0.061	-0.030	9.425	0.163	0.163	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.808	-0.873	11.598	-0.141	-0.141	0.000	0.000	0.000	0.000
12	A	12	MET	0	-0.059	-0.019	12.435	0.053	0.053	0.000	0.000	0.000	0.000
13	A	13	THR	0	0.045	0.028	14.399	0.015	0.015	0.000	0.000	0.000	0.000
14	A	14	PHE	0	-0.020	-0.011	16.498	-0.022	-0.022	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.830	-0.894	19.614	-0.068	-0.068	0.000	0.000	0.000	0.000
16	A	16	VAL	0	0.023	-0.004	23.142	0.005	0.005	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.799	-0.877	25.751	-0.029	-0.029	0.000	0.000	0.000	0.000
18	A	18	THR	0	0.024	-0.024	24.573	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.048	-0.005	24.969	0.002	0.002	0.000	0.000	0.000	0.000
20	A	20	ASN	0	0.052	0.024	26.315	0.007	0.007	0.000	0.000	0.000	0.000
21	A	21	ASN	0	0.041	-0.002	28.641	0.002	0.002	0.000	0.000	0.000	0.000
22	A	22	TYR	0	-0.060	-0.010	29.951	0.003	0.003	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.027	0.008	23.976	0.007	0.007	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.024	-0.002	24.126	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	25	ILE	0	-0.046	-0.038	20.783	0.005	0.005	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.033	-0.025	18.817	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.857	-0.953	21.645	0.071	0.071	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.854	-0.907	16.494	0.068	0.068	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.045	-0.021	18.570	-0.019	-0.019	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.837	0.884	12.560	0.043	0.043	0.000	0.000	0.000	0.000
31	A	31	SER	0	0.034	0.005	14.912	0.037	0.037	0.000	0.000	0.000	0.000
32	A	32	PHE	0	-0.048	-0.015	17.303	-0.015	-0.015	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.953	0.982	19.846	-0.072	-0.072	0.000	0.000	0.000	0.000
34	A	34	SER	0	-0.002	0.004	22.559	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	35	GLY	0	-0.053	-0.052	25.942	0.010	0.010	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.857	-0.897	29.044	0.045	0.045	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.002	0.009	31.289	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	38	SER	0	0.036	0.011	32.771	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	39	GLN	0	-0.003	-0.004	29.289	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	40	ASN	0	-0.021	-0.018	32.832	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.874	0.949	26.700	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.836	0.896	30.484	0.026	0.026	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.947	-0.946	34.218	-0.025	-0.025	0.000	0.000	0.000	0.000
44	A	44	GLN	0	0.001	-0.027	32.142	0.003	0.003	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.053	0.036	33.629	0.000	0.000	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.886	-0.943	29.052	-0.050	-0.050	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.773	0.890	28.627	0.021	0.021	0.000	0.000	0.000	0.000
48	A	48	PHE	0	0.013	0.015	24.951	0.000	0.000	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.782	-0.875	30.104	-0.019	-0.019	0.000	0.000	0.000	0.000
50	A	50	THR	0	-0.074	-0.051	32.624	0.005	0.005	0.000	0.000	0.000	0.000
51	A	51	ALA	0	-0.022	-0.006	27.564	0.005	0.005	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.022	-0.011	25.642	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	53	CYS	0	-0.014	-0.011	23.208	0.001	0.001	0.000	0.000	0.000	0.000
54	A	54	VAL	0	0.013	0.002	20.791	0.004	0.004	0.000	0.000	0.000	0.000
55	A	55	LEU	0	0.003	0.008	20.592	-0.010	-0.010	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.027	0.007	17.726	0.007	0.007	0.000	0.000	0.000	0.000
57	A	57	THR	0	-0.018	-0.026	18.640	0.006	0.006	0.000	0.000	0.000	0.000
58	A	58	PRO	0	-0.039	-0.017	16.529	0.005	0.005	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.926	0.944	19.753	0.118	0.118	0.000	0.000	0.000	0.000
60	A	60	PHE	0	-0.004	0.009	15.097	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	61	THR	0	0.066	0.028	20.576	0.005	0.005	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.017	0.007	21.564	0.004	0.004	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.025	0.026	19.065	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.843	0.928	13.713	0.586	0.586	0.000	0.000	0.000	0.000
65	A	65	HIS	1	0.826	0.889	13.066	0.397	0.397	0.000	0.000	0.000	0.000
66	A	66	TYR	0	-0.006	-0.038	3.083	-0.205	0.124	0.015	-0.144	-0.200	0.000
67	A	67	TRP	0	0.026	0.025	8.280	0.002	0.002	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.782	-0.883	2.415	-4.195	-2.029	2.087	-2.226	-2.026	-0.025
69	A	69	VAL	0	0.011	0.003	7.293	0.070	0.070	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.752	-0.852	9.751	0.693	0.693	0.000	0.000	0.000	0.000
71	A	71	VAL	0	-0.004	-0.007	10.979	-0.048	-0.048	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.033	0.016	13.164	-0.021	-0.021	0.000	0.000	0.000	0.000
73	A	73	THR	0	-0.031	-0.037	14.724	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.007	0.006	17.581	-0.026	-0.026	0.000	0.000	0.000	0.000
75	A	75	GLN	0	0.013	-0.008	18.987	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	76	VAL	0	-0.042	-0.011	21.677	-0.012	-0.012	0.000	0.000	0.000	0.000
77	A	77	TRP	0	0.002	-0.013	14.358	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.780	-0.865	18.751	-0.036	-0.036	0.000	0.000	0.000	0.000
79	A	79	VAL	0	-0.023	-0.011	12.758	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	GLY	0	0.068	0.033	15.361	-0.009	-0.009	0.000	0.000	0.000	0.000
81	A	81	VAL	0	-0.052	0.005	16.261	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	82	CYS	0	-0.019	0.012	18.801	0.016	0.016	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.908	0.945	22.580	0.100	0.100	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.757	-0.864	25.279	-0.089	-0.089	0.000	0.000	0.000	0.000
85	A	85	SER	0	-0.090	-0.061	26.679	0.010	0.010	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.026	0.005	26.382	0.006	0.006	0.000	0.000	0.000	0.000
87	A	87	ASN	0	-0.021	-0.023	29.403	0.003	0.003	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.831	0.918	27.115	0.073	0.073	0.000	0.000	0.000	0.000
89	A	89	GLN	0	-0.018	-0.009	30.684	0.002	0.002	0.000	0.000	0.000	0.000
90	A	90	GLY	0	-0.001	0.007	33.868	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.844	0.904	32.371	0.033	0.033	0.000	0.000	0.000	0.000
92	A	92	ILE	0	0.011	0.010	26.718	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.900	-0.940	28.704	-0.041	-0.041	0.000	0.000	0.000	0.000
94	A	94	LEU	0	0.003	0.006	22.888	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	95	SER	0	0.061	0.032	25.940	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	96	SER	0	0.058	0.024	24.270	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.984	-0.994	25.783	-0.083	-0.083	0.000	0.000	0.000	0.000
98	A	98	HIS	0	-0.063	-0.032	28.403	0.003	0.003	0.000	0.000	0.000	0.000
99	A	99	GLY	0	-0.020	-0.015	26.461	0.001	0.001	0.000	0.000	0.000	0.000
100	A	100	PHE	0	0.003	-0.008	23.235	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.021	0.007	19.763	0.004	0.004	0.000	0.000	0.000	0.000
102	A	102	THR	0	-0.021	-0.037	18.110	-0.014	-0.014	0.000	0.000	0.000	0.000
103	A	103	VAL	0	0.028	0.019	15.220	0.005	0.005	0.000	0.000	0.000	0.000
104	A	104	GLY	0	0.036	0.014	17.475	0.006	0.006	0.000	0.000	0.000	0.000
105	A	105	CYS	0	-0.076	-0.009	18.248	0.006	0.006	0.000	0.000	0.000	0.000
106	A	106	ARG	1	0.822	0.873	20.206	0.013	0.013	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.880	-0.958	23.505	0.046	0.046	0.000	0.000	0.000	0.000
108	A	108	GLY	0	0.020	0.010	25.259	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.849	0.921	18.208	-0.149	-0.149	0.000	0.000	0.000	0.000
110	A	110	VAL	0	0.020	0.026	21.550	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	111	PHE	0	0.009	-0.016	16.229	0.001	0.001	0.000	0.000	0.000	0.000
112	A	112	ALA	0	-0.002	-0.007	20.422	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.047	0.036	19.175	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	114	SER	0	-0.016	-0.003	20.755	0.004	0.004	0.000	0.000	0.000	0.000
115	A	115	THR	0	-0.046	-0.039	22.637	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	116	VAL	0	0.005	0.010	25.070	0.008	0.008	0.000	0.000	0.000	0.000
117	A	117	PRO	0	0.012	0.003	28.868	0.000	0.000	0.000	0.000	0.000	0.000
118	A	118	MET	0	0.006	0.029	25.297	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	119	THR	0	-0.016	-0.003	22.232	0.006	0.006	0.000	0.000	0.000	0.000
120	A	120	PRO	0	0.000	-0.008	22.631	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.008	-0.005	17.656	-0.012	-0.012	0.000	0.000	0.000	0.000
122	A	122	TRP	0	-0.047	-0.018	19.587	0.018	0.018	0.000	0.000	0.000	0.000
123	A	123	VAL	0	0.019	0.014	14.462	-0.016	-0.016	0.000	0.000	0.000	0.000
124	A	124	SER	0	0.026	0.013	13.058	0.019	0.019	0.000	0.000	0.000	0.000
125	A	125	PRO	0	0.070	0.024	15.185	0.011	0.011	0.000	0.000	0.000	0.000
126	A	126	GLN	0	-0.036	-0.025	13.579	-0.029	-0.029	0.000	0.000	0.000	0.000
127	A	127	LEU	0	-0.019	0.010	10.251	0.080	0.080	0.000	0.000	0.000	0.000
128	A	128	HIS	1	0.873	0.923	9.133	-0.748	-0.748	0.000	0.000	0.000	0.000
129	A	129	ARG	1	0.846	0.915	4.901	-0.998	-0.998	0.000	0.000	0.000	0.000
130	A	130	VAL	0	0.030	0.033	7.895	0.018	0.018	0.000	0.000	0.000	0.000
131	A	131	GLY	0	0.023	0.004	6.019	-0.019	-0.019	0.000	0.000	0.000	0.000
132	A	132	ILE	0	-0.004	0.001	6.784	0.045	0.045	0.000	0.000	0.000	0.000
133	A	133	PHE	0	-0.014	-0.010	9.003	-0.106	-0.106	0.000	0.000	0.000	0.000
134	A	134	LEU	0	0.011	0.013	11.121	0.079	0.079	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.802	-0.906	14.738	-0.441	-0.441	0.000	0.000	0.000	0.000
136	A	136	VAL	0	0.018	0.002	16.830	0.035	0.035	0.000	0.000	0.000	0.000
137	A	137	GLY	0	-0.031	-0.003	19.955	0.028	0.028	0.000	0.000	0.000	0.000
138	A	138	MET	0	-0.024	-0.009	18.738	0.030	0.030	0.000	0.000	0.000	0.000
139	A	139	ARG	1	0.919	0.972	20.916	0.178	0.178	0.000	0.000	0.000	0.000
140	A	140	SER	0	0.024	0.008	18.016	0.005	0.005	0.000	0.000	0.000	0.000
141	A	141	ILE	0	-0.018	-0.006	14.498	-0.025	-0.025	0.000	0.000	0.000	0.000
142	A	142	ALA	0	-0.013	0.017	12.406	0.040	0.040	0.000	0.000	0.000	0.000
143	A	143	PHE	0	0.019	0.008	10.951	-0.053	-0.053	0.000	0.000	0.000	0.000
144	A	144	TYR	0	0.011	0.000	7.196	-0.021	-0.021	0.000	0.000	0.000	0.000
145	A	145	ASN	0	0.020	0.023	8.186	0.209	0.209	0.000	0.000	0.000	0.000
146	A	146	VAL	0	-0.009	-0.029	2.474	-0.421	-0.488	1.531	-0.817	-0.647	-0.002
147	A	147	SER	0	-0.094	-0.050	3.520	0.104	0.625	0.018	-0.243	-0.296	-0.002
148	A	148	ASP	-1	-0.836	-0.929	6.093	0.110	0.110	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.006	0.009	6.136	-0.241	-0.241	0.000	0.000	0.000	0.000
150	A	150	CYS	0	-0.056	-0.007	7.027	-0.011	-0.011	0.000	0.000	0.000	0.000
151	A	151	HIS	0	0.011	0.021	10.309	-0.017	-0.017	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.063	-0.025	11.236	0.071	0.071	0.000	0.000	0.000	0.000
153	A	153	TYR	0	0.019	-0.002	14.038	0.030	0.030	0.000	0.000	0.000	0.000
154	A	154	THR	0	0.014	-0.027	14.960	-0.064	-0.064	0.000	0.000	0.000	0.000
155	A	155	PHE	0	-0.039	-0.008	16.957	0.029	0.029	0.000	0.000	0.000	0.000
156	A	156	ILE	0	0.019	-0.012	19.445	-0.031	-0.031	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.949	-0.965	21.968	-0.128	-0.128	0.000	0.000	0.000	0.000
158	A	158	ILE	0	-0.019	0.002	19.777	0.015	0.015	0.000	0.000	0.000	0.000
159	A	159	PRO	0	-0.005	-0.007	23.974	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	160	VAL	0	-0.014	-0.019	23.114	-0.008	-0.008	0.000	0.000	0.000	0.000
161	A	161	CYS	0	-0.024	-0.013	25.816	0.003	0.003	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.779	-0.854	26.636	-0.098	-0.098	0.000	0.000	0.000	0.000
163	A	163	PRO	0	-0.015	-0.018	24.108	-0.011	-0.011	0.000	0.000	0.000	0.000
164	A	164	TRP	0	-0.018	-0.007	19.985	0.009	0.009	0.000	0.000	0.000	0.000
165	A	165	ARG	1	0.748	0.838	20.426	0.099	0.099	0.000	0.000	0.000	0.000
166	A	166	PRO	0	-0.016	-0.008	15.606	0.005	0.005	0.000	0.000	0.000	0.000
167	A	167	PHE	0	0.047	0.002	17.501	0.023	0.023	0.000	0.000	0.000	0.000
168	A	168	PHE	0	-0.005	-0.015	13.804	-0.010	-0.010	0.000	0.000	0.000	0.000
169	A	169	ALA	0	0.047	0.023	18.677	0.003	0.003	0.000	0.000	0.000	0.000
170	A	170	HIS	0	0.019	0.010	19.758	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	171	LYS	1	0.954	0.977	21.827	-0.032	-0.032	0.000	0.000	0.000	0.000
172	A	172	ARG	1	0.743	0.863	24.235	-0.057	-0.057	0.000	0.000	0.000	0.000
173	A	173	GLY	0	-0.015	-0.005	25.608	-0.007	-0.007	0.000	0.000	0.000	0.000
174	A	174	SER	0	-0.029	-0.043	26.809	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	175	GLN	0	0.014	-0.009	28.831	0.003	0.003	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.811	-0.889	29.301	0.077	0.077	0.000	0.000	0.000	0.000
177	A	177	ASP	-1	-0.846	-0.891	23.557	0.118	0.118	0.000	0.000	0.000	0.000
178	A	178	GLN	0	-0.014	-0.016	23.261	-0.010	-0.010	0.000	0.000	0.000	0.000
179	A	179	SER	0	-0.060	-0.018	19.610	0.011	0.011	0.000	0.000	0.000	0.000
180	A	180	ILE	0	-0.012	-0.018	16.624	-0.021	-0.021	0.000	0.000	0.000	0.000
181	A	181	LEU	0	-0.033	0.002	15.174	0.023	0.023	0.000	0.000	0.000	0.000
182	A	182	SER	0	-0.003	0.000	12.854	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	183	ILE	0	-0.034	-0.015	11.383	0.009	0.009	0.000	0.000	0.000	0.000
184	A	184	CYS	0	-0.083	-0.052	6.631	0.152	0.152	0.000	0.000	0.000	0.000
185	A	185	SER	0	-0.049	-0.055	7.476	-0.153	-0.153	0.000	0.000	0.000	0.000
186	A	186	VAL	0	-0.017	-0.018	7.927	-0.022	-0.022	0.000	0.000	0.000	0.000
187	A	187	ILE	0	0.011	0.035	7.452	-0.098	-0.098	0.000	0.000	0.000	0.000
188	A	188	ASN	0	0.095	0.083	9.732	0.052	0.052	0.000	0.000	0.000	0.000

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