FMO DATABASE

FMODB ID: LZM79

Calculation Name: 3OSY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3OSY

Chain ID: A

ChEMBL ID:

UniProt ID: B8YLV9

Base Structure: X-ray

Registration Date: 2023-06-21

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	187
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2002224.756632
FMO2-HF: Nuclear repulsion	1929624.280537
FMO2-HF: Total energy	-72600.476096
FMO2-MP2: Total energy	-72810.613254

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:PRO)

Summations of interaction energy for fragment #1(A:-5:PRO)

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.
-7.734	-2.709	2.892	-2.601	-5.313	-0.003

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.033 / q_NPA : 0.038

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	GLY	0	0.024	0.021	2.920	-3.140	-0.342	0.045	-1.348	-1.495	0.006
4	A	-2	SER	0	0.058	0.013	4.915	-0.637	-0.593	-0.001	-0.006	-0.037	0.000
5	A	-1	HIS	0	0.052	0.038	3.479	0.173	0.538	0.018	-0.123	-0.260	0.000
6	A	0	MET	0	-0.021	-0.008	2.052	-1.085	-0.439	2.157	-0.784	-2.018	-0.006
7	A	1	GLY	0	-0.019	0.001	5.391	0.319	0.329	-0.001	-0.001	-0.008	0.000
8	A	2	PRO	0	0.038	0.002	8.788	0.091	0.091	0.000	0.000	0.000	0.000
9	A	3	SER	0	0.041	0.010	7.416	0.218	0.218	0.000	0.000	0.000	0.000
10	A	4	LEU	0	0.036	0.021	4.761	0.016	0.095	-0.001	-0.012	-0.066	0.000
11	A	5	ASP	-1	-0.968	-0.958	8.519	0.046	0.046	0.000	0.000	0.000	0.000
12	A	6	PHE	0	0.007	-0.009	12.203	0.091	0.091	0.000	0.000	0.000	0.000
13	A	7	ALA	0	0.031	0.025	9.951	0.069	0.069	0.000	0.000	0.000	0.000
14	A	8	LEU	0	0.048	0.010	11.193	0.084	0.084	0.000	0.000	0.000	0.000
15	A	9	SER	0	-0.099	-0.046	13.321	0.047	0.047	0.000	0.000	0.000	0.000
16	A	10	LEU	0	-0.043	-0.035	15.032	0.032	0.032	0.000	0.000	0.000	0.000
17	A	11	LEU	0	0.044	0.014	14.295	0.010	0.010	0.000	0.000	0.000	0.000
18	A	12	ARG	1	0.981	1.000	16.533	-0.035	-0.035	0.000	0.000	0.000	0.000
19	A	13	ARG	1	0.856	0.926	19.301	0.059	0.059	0.000	0.000	0.000	0.000
20	A	14	ASN	0	-0.026	-0.041	19.923	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	15	VAL	0	-0.017	0.032	16.422	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	16	ARG	1	0.891	0.942	19.667	0.015	0.015	0.000	0.000	0.000	0.000
23	A	17	GLN	0	-0.009	0.015	20.476	-0.018	-0.018	0.000	0.000	0.000	0.000
24	A	18	VAL	0	-0.010	-0.023	23.232	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	19	GLN	0	-0.010	0.002	25.699	0.012	0.012	0.000	0.000	0.000	0.000
26	A	20	THR	0	-0.024	-0.024	28.373	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	21	ASP	-1	-0.916	-0.958	31.021	0.011	0.011	0.000	0.000	0.000	0.000
28	A	22	GLN	0	-0.036	-0.014	29.332	0.005	0.005	0.000	0.000	0.000	0.000
29	A	23	GLY	0	-0.020	-0.003	27.551	0.003	0.003	0.000	0.000	0.000	0.000
30	A	24	HIS	0	-0.022	-0.018	23.672	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	25	PHE	0	0.025	0.017	22.504	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	26	THR	0	-0.023	-0.008	17.485	0.023	0.023	0.000	0.000	0.000	0.000
33	A	27	MET	0	-0.003	0.024	20.756	-0.024	-0.024	0.000	0.000	0.000	0.000
34	A	28	LEU	0	-0.014	0.003	19.099	0.003	0.003	0.000	0.000	0.000	0.000
35	A	29	GLY	0	0.021	0.022	21.790	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	30	VAL	0	-0.050	-0.071	23.282	-0.015	-0.015	0.000	0.000	0.000	0.000
37	A	31	ARG	1	0.965	0.968	25.271	0.091	0.091	0.000	0.000	0.000	0.000
38	A	32	ASP	-1	-0.922	-0.948	28.223	-0.064	-0.064	0.000	0.000	0.000	0.000
39	A	33	ARG	1	0.952	0.977	30.468	0.032	0.032	0.000	0.000	0.000	0.000
40	A	34	LEU	0	0.026	0.030	29.075	0.002	0.002	0.000	0.000	0.000	0.000
41	A	35	ALA	0	0.010	0.009	26.056	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	36	VAL	0	-0.003	0.001	23.018	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	37	LEU	0	0.009	-0.002	24.109	0.005	0.005	0.000	0.000	0.000	0.000
44	A	38	PRO	0	0.020	0.020	22.337	-0.013	-0.013	0.000	0.000	0.000	0.000
45	A	39	ARG	0	0.038	0.053	24.937	0.009	0.009	0.000	0.000	0.000	0.000
46	A	40	HIS	0	-0.067	-0.047	23.556	0.004	0.004	0.000	0.000	0.000	0.000
47	A	41	SER	0	-0.031	-0.029	26.730	0.012	0.012	0.000	0.000	0.000	0.000
48	A	42	GLN	0	-0.061	-0.031	28.673	0.004	0.004	0.000	0.000	0.000	0.000
49	A	43	PRO	0	0.015	0.020	30.353	0.007	0.007	0.000	0.000	0.000	0.000
50	A	44	GLY	0	0.076	0.041	32.627	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	45	LYS	1	0.962	0.964	36.027	0.001	0.001	0.000	0.000	0.000	0.000
52	A	46	THR	0	-0.035	-0.014	36.051	0.000	0.000	0.000	0.000	0.000	0.000
53	A	47	ILE	0	-0.009	0.020	30.064	0.000	0.000	0.000	0.000	0.000	0.000
54	A	48	TRP	0	0.002	0.004	30.249	0.002	0.002	0.000	0.000	0.000	0.000
55	A	49	ILE	0	0.014	-0.014	27.028	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	50	GLU	-1	-0.846	-0.925	23.572	0.077	0.077	0.000	0.000	0.000	0.000
57	A	51	HIS	0	0.004	0.006	26.887	0.001	0.001	0.000	0.000	0.000	0.000
58	A	52	LYS	1	0.933	0.976	30.791	-0.038	-0.038	0.000	0.000	0.000	0.000
59	A	53	LEU	0	-0.019	-0.005	32.279	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	54	VAL	0	-0.026	-0.008	32.153	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	55	ASN	0	-0.008	-0.010	34.930	0.001	0.001	0.000	0.000	0.000	0.000
62	A	56	VAL	0	-0.034	-0.033	33.388	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	57	LEU	0	-0.065	-0.037	35.973	0.001	0.001	0.000	0.000	0.000	0.000
64	A	58	ASP	-1	-0.908	-0.955	36.322	-0.053	-0.053	0.000	0.000	0.000	0.000
65	A	59	ALA	0	-0.016	-0.006	34.116	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	60	VAL	0	0.025	0.017	33.429	0.001	0.001	0.000	0.000	0.000	0.000
67	A	61	GLU	-1	-0.892	-0.945	31.543	-0.080	-0.080	0.000	0.000	0.000	0.000
68	A	62	LEU	0	-0.002	-0.002	28.187	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	63	VAL	0	0.010	-0.011	30.612	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	64	ASP	-1	-0.850	-0.923	28.679	-0.158	-0.158	0.000	0.000	0.000	0.000
71	A	65	GLU	-1	-0.904	-0.972	30.594	-0.158	-0.158	0.000	0.000	0.000	0.000
72	A	66	GLN	0	-0.096	-0.043	30.514	0.003	0.003	0.000	0.000	0.000	0.000
73	A	67	GLY	0	-0.004	0.006	33.929	0.006	0.006	0.000	0.000	0.000	0.000
74	A	68	VAL	0	-0.047	-0.018	30.049	0.006	0.006	0.000	0.000	0.000	0.000
75	A	69	ASN	0	0.013	0.004	30.508	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	70	LEU	0	-0.029	-0.023	25.469	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	71	GLH	0	0.001	-0.017	25.557	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	72	LEU	0	-0.027	-0.011	22.824	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	73	THR	0	0.058	0.022	26.772	0.001	0.001	0.000	0.000	0.000	0.000
80	A	74	LEU	0	-0.044	-0.020	28.105	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	75	ILE	0	-0.001	0.007	29.529	0.006	0.006	0.000	0.000	0.000	0.000
82	A	76	THR	0	0.041	0.002	31.190	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	77	LEU	0	-0.028	-0.020	29.186	0.006	0.006	0.000	0.000	0.000	0.000
84	A	78	ASP	-1	-0.893	-0.961	33.610	-0.015	-0.015	0.000	0.000	0.000	0.000
85	A	79	THR	0	0.029	0.015	32.309	0.003	0.003	0.000	0.000	0.000	0.000
86	A	80	ASN	0	-0.070	-0.050	35.456	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	81	GLU	-1	-0.933	-0.965	30.703	0.006	0.006	0.000	0.000	0.000	0.000
88	A	82	LYS	1	0.906	0.976	31.083	0.035	0.035	0.000	0.000	0.000	0.000
89	A	83	PHE	0	0.006	0.016	25.135	0.003	0.003	0.000	0.000	0.000	0.000
90	A	84	ARG	1	0.870	0.934	18.589	0.129	0.129	0.000	0.000	0.000	0.000
91	A	85	ASP	-1	-0.783	-0.910	24.942	-0.139	-0.139	0.000	0.000	0.000	0.000
92	A	86	ILE	0	-0.080	-0.007	20.746	-0.010	-0.010	0.000	0.000	0.000	0.000
93	A	87	THR	0	0.037	0.007	22.127	-0.031	-0.031	0.000	0.000	0.000	0.000
94	A	88	LYS	1	0.943	0.979	22.901	0.137	0.137	0.000	0.000	0.000	0.000
95	A	89	PHE	0	-0.043	-0.025	18.317	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	90	ILE	0	-0.027	0.018	19.058	-0.049	-0.049	0.000	0.000	0.000	0.000
97	A	91	PRO	0	-0.002	0.008	18.802	0.016	0.016	0.000	0.000	0.000	0.000
98	A	92	GLU	-1	-0.864	-0.926	21.584	-0.204	-0.204	0.000	0.000	0.000	0.000
99	A	93	ASN	0	-0.026	-0.040	23.810	0.006	0.006	0.000	0.000	0.000	0.000
100	A	94	ILE	0	0.006	0.017	20.505	-0.026	-0.026	0.000	0.000	0.000	0.000
101	A	95	SER	0	-0.051	-0.029	17.684	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	96	THR	0	-0.013	0.007	15.449	0.006	0.006	0.000	0.000	0.000	0.000
103	A	97	ALA	0	-0.043	-0.037	10.760	0.019	0.019	0.000	0.000	0.000	0.000
104	A	98	SER	0	0.012	0.005	9.839	0.102	0.102	0.000	0.000	0.000	0.000
105	A	99	ASP	-1	-0.845	-0.911	5.105	-4.073	-3.902	-0.001	-0.004	-0.165	0.000
106	A	100	ALA	0	-0.087	-0.031	6.552	0.056	0.056	0.000	0.000	0.000	0.000
107	A	101	THR	0	-0.056	-0.036	5.640	-0.270	-0.270	0.000	0.000	0.000	0.000
108	A	102	LEU	0	0.012	0.006	7.455	0.112	0.112	0.000	0.000	0.000	0.000
109	A	103	VAL	0	-0.023	-0.020	10.366	0.129	0.129	0.000	0.000	0.000	0.000
110	A	104	ILE	0	0.025	0.000	12.473	-0.029	-0.029	0.000	0.000	0.000	0.000
111	A	105	ASN	0	0.001	-0.022	15.049	0.096	0.096	0.000	0.000	0.000	0.000
112	A	106	THR	0	0.060	0.033	17.933	-0.014	-0.014	0.000	0.000	0.000	0.000
113	A	107	GLU	-1	-0.874	-0.934	20.384	0.137	0.137	0.000	0.000	0.000	0.000
114	A	108	HIS	0	-0.016	-0.021	21.639	0.026	0.026	0.000	0.000	0.000	0.000
115	A	109	MET	0	-0.091	-0.033	15.008	0.035	0.035	0.000	0.000	0.000	0.000
116	A	110	PRO	0	0.044	0.030	17.352	-0.030	-0.030	0.000	0.000	0.000	0.000
117	A	111	SER	0	-0.042	-0.029	14.990	0.041	0.041	0.000	0.000	0.000	0.000
118	A	112	MET	0	0.010	0.031	9.145	0.109	0.109	0.000	0.000	0.000	0.000
119	A	113	PHE	0	-0.033	-0.025	7.579	-0.165	-0.165	0.000	0.000	0.000	0.000
120	A	114	VAL	0	0.024	0.008	6.838	0.383	0.383	0.000	0.000	0.000	0.000
121	A	115	PRO	0	-0.036	-0.004	2.414	-1.314	-0.462	0.677	-0.321	-1.207	-0.003
122	A	116	VAL	0	-0.010	-0.024	5.076	0.099	0.159	-0.001	-0.002	-0.057	0.000
123	A	117	GLY	0	-0.013	0.013	5.514	0.133	0.133	0.000	0.000	0.000	0.000
124	A	118	ASP	-1	-0.874	-0.943	6.446	-1.201	-1.201	0.000	0.000	0.000	0.000
125	A	119	VAL	0	-0.064	-0.020	9.988	0.164	0.164	0.000	0.000	0.000	0.000
126	A	120	VAL	0	0.036	0.002	12.548	0.026	0.026	0.000	0.000	0.000	0.000
127	A	121	GLN	0	0.002	0.014	15.976	0.060	0.060	0.000	0.000	0.000	0.000
128	A	122	TYR	0	-0.018	-0.006	19.643	0.000	0.000	0.000	0.000	0.000	0.000
129	A	123	GLY	0	0.043	0.006	21.907	0.012	0.012	0.000	0.000	0.000	0.000
130	A	124	PHE	0	-0.008	0.016	25.524	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	125	LEU	0	-0.023	-0.020	27.520	-0.013	-0.013	0.000	0.000	0.000	0.000
132	A	126	ASN	0	-0.037	-0.009	30.740	0.019	0.019	0.000	0.000	0.000	0.000
133	A	127	LEU	0	0.134	0.048	33.737	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	128	SER	0	-0.059	-0.014	35.139	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	129	GLY	0	-0.012	-0.012	31.655	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	130	LYS	1	0.934	0.982	27.423	0.216	0.216	0.000	0.000	0.000	0.000
137	A	131	PRO	0	0.014	-0.009	25.122	0.009	0.009	0.000	0.000	0.000	0.000
138	A	132	THR	0	-0.035	-0.004	27.963	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	133	HIS	0	0.046	0.016	28.630	-0.011	-0.011	0.000	0.000	0.000	0.000
140	A	134	ARG	1	0.909	0.927	22.594	0.265	0.265	0.000	0.000	0.000	0.000
141	A	135	THR	0	0.036	0.044	21.236	0.013	0.013	0.000	0.000	0.000	0.000
142	A	136	MET	0	-0.048	-0.038	16.635	0.002	0.002	0.000	0.000	0.000	0.000
143	A	137	MET	0	-0.008	-0.003	16.199	0.053	0.053	0.000	0.000	0.000	0.000
144	A	138	TYR	0	0.037	-0.002	10.979	-0.074	-0.074	0.000	0.000	0.000	0.000
145	A	139	ASN	0	0.003	-0.004	9.832	0.206	0.206	0.000	0.000	0.000	0.000
146	A	140	PHE	0	-0.001	-0.016	10.856	-0.069	-0.069	0.000	0.000	0.000	0.000
147	A	141	PRO	0	-0.011	0.002	11.709	0.048	0.048	0.000	0.000	0.000	0.000
148	A	142	THR	0	-0.023	-0.002	13.577	0.062	0.062	0.000	0.000	0.000	0.000
149	A	143	LYS	1	0.984	0.956	16.031	-0.058	-0.058	0.000	0.000	0.000	0.000
150	A	144	ALA	0	-0.049	-0.001	18.731	0.005	0.005	0.000	0.000	0.000	0.000
151	A	145	GLY	0	0.062	0.063	19.356	0.023	0.023	0.000	0.000	0.000	0.000
152	A	146	GLN	0	-0.040	-0.039	16.407	-0.017	-0.017	0.000	0.000	0.000	0.000
153	A	147	CYM	-1	-0.814	-0.889	17.925	-0.067	-0.067	0.000	0.000	0.000	0.000
154	A	148	GLY	0	0.028	-0.018	19.931	0.023	0.023	0.000	0.000	0.000	0.000
155	A	149	GLY	0	-0.048	-0.017	15.728	-0.013	-0.013	0.000	0.000	0.000	0.000
156	A	150	VAL	0	0.024	0.014	14.823	-0.025	-0.025	0.000	0.000	0.000	0.000
157	A	151	VAL	0	0.008	0.021	11.539	-0.037	-0.037	0.000	0.000	0.000	0.000
158	A	152	THR	0	-0.033	-0.015	10.349	0.027	0.027	0.000	0.000	0.000	0.000
159	A	153	SER	0	0.066	0.017	9.726	-0.180	-0.180	0.000	0.000	0.000	0.000
160	A	154	VAL	0	0.021	0.006	9.620	0.067	0.067	0.000	0.000	0.000	0.000
161	A	155	GLY	0	-0.011	0.006	11.725	0.086	0.086	0.000	0.000	0.000	0.000
162	A	156	LYS	1	0.918	0.964	14.173	0.600	0.600	0.000	0.000	0.000	0.000
163	A	157	ILE	0	0.004	-0.008	14.403	-0.060	-0.060	0.000	0.000	0.000	0.000
164	A	158	ILE	0	-0.006	-0.024	12.999	0.023	0.023	0.000	0.000	0.000	0.000
165	A	159	GLY	0	0.031	-0.003	16.208	0.022	0.022	0.000	0.000	0.000	0.000
166	A	160	ILE	0	0.003	0.026	16.824	-0.016	-0.016	0.000	0.000	0.000	0.000
167	A	161	HIS	0	0.002	0.022	15.758	-0.043	-0.043	0.000	0.000	0.000	0.000
168	A	162	ILE	0	-0.005	-0.013	17.742	0.033	0.033	0.000	0.000	0.000	0.000
169	A	163	GLY	0	0.057	0.028	19.488	0.023	0.023	0.000	0.000	0.000	0.000
170	A	164	GLY	0	-0.011	-0.004	18.723	-0.037	-0.037	0.000	0.000	0.000	0.000
171	A	165	ASN	0	0.019	0.032	19.461	0.020	0.020	0.000	0.000	0.000	0.000
172	A	166	GLY	0	0.044	0.026	18.839	0.016	0.016	0.000	0.000	0.000	0.000
173	A	167	ARG	1	0.873	0.929	16.663	0.164	0.164	0.000	0.000	0.000	0.000
174	A	168	GLN	0	0.008	0.001	15.444	-0.018	-0.018	0.000	0.000	0.000	0.000
175	A	169	GLY	0	0.018	0.009	15.300	0.062	0.062	0.000	0.000	0.000	0.000
176	A	170	PHE	0	0.009	-0.021	16.099	-0.059	-0.059	0.000	0.000	0.000	0.000
177	A	171	CYS	0	-0.035	0.010	15.711	0.017	0.017	0.000	0.000	0.000	0.000
178	A	172	ALA	0	0.072	0.043	18.484	-0.015	-0.015	0.000	0.000	0.000	0.000
179	A	173	GLY	0	-0.005	-0.011	19.437	-0.015	-0.015	0.000	0.000	0.000	0.000
180	A	174	LEU	0	-0.002	0.003	19.937	0.033	0.033	0.000	0.000	0.000	0.000
181	A	175	LYS	1	0.854	0.924	21.494	0.181	0.181	0.000	0.000	0.000	0.000
182	A	176	ARG	1	0.903	0.951	23.691	0.244	0.244	0.000	0.000	0.000	0.000
183	A	177	SER	0	-0.003	-0.010	26.024	0.015	0.015	0.000	0.000	0.000	0.000
184	A	178	TYR	0	0.029	0.007	24.866	0.010	0.010	0.000	0.000	0.000	0.000
185	A	179	PHE	0	0.032	0.019	24.177	0.007	0.007	0.000	0.000	0.000	0.000
186	A	180	ALA	0	-0.012	0.002	29.455	0.005	0.005	0.000	0.000	0.000	0.000
187	A	181	SER	0	-0.014	0.002	32.285	0.009	0.009	0.000	0.000	0.000	0.000

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