FMO DATABASE

FMODB ID: MVQ9Z

Calculation Name: 2O8P-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2O8P

Chain ID: A

ChEMBL ID:

UniProt ID: Q5CYG0

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	220
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2705090.294151
FMO2-HF: Nuclear repulsion	2612862.941905
FMO2-HF: Total energy	-92227.352246
FMO2-MP2: Total energy	-92493.635205

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:8:MET)

Summations of interaction energy for fragment #1(A:8:MET)

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.
-7.552	-2.242	11.365	-4.11	-12.562	-0.014

Interaction energy analysis for fragmet #1(A:8:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.015 / q_NPA : 0.002

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	10	GLU	-1	-0.796	-0.882	2.653	-4.850	-1.687	0.815	-1.895	-2.082	-0.006
4	A	11	ARG	1	0.824	0.866	5.133	1.507	1.687	-0.001	-0.008	-0.170	0.000
5	A	12	LEU	0	-0.002	-0.010	2.157	-0.947	0.367	3.146	-1.676	-2.783	-0.007
6	A	13	LEU	0	0.014	-0.001	2.363	0.418	2.110	5.152	-1.969	-4.875	-0.003
7	A	14	GLN	0	-0.023	-0.027	3.646	2.150	0.413	0.054	2.043	-0.360	-0.001
8	A	15	LYS	1	0.796	0.881	6.243	-0.620	-0.620	0.000	0.000	0.000	0.000
9	A	16	TYR	0	0.004	-0.002	2.989	-2.751	-2.053	2.199	-0.605	-2.292	0.003
10	A	17	ARG	1	0.884	0.927	6.538	-1.056	-1.056	0.000	0.000	0.000	0.000
11	A	18	ALA	0	0.015	0.011	8.645	-0.259	-0.259	0.000	0.000	0.000	0.000
12	A	19	GLN	0	-0.007	-0.010	10.613	-0.170	-0.170	0.000	0.000	0.000	0.000
13	A	20	VAL	0	0.004	0.005	9.237	-0.147	-0.147	0.000	0.000	0.000	0.000
14	A	21	PHE	0	-0.043	-0.035	11.899	-0.167	-0.167	0.000	0.000	0.000	0.000
15	A	22	GLU	-1	-0.871	-0.921	14.355	0.435	0.435	0.000	0.000	0.000	0.000
16	A	23	TRP	0	0.006	-0.009	11.889	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	24	GLY	0	-0.010	0.007	16.056	-0.049	-0.049	0.000	0.000	0.000	0.000
18	A	25	GLY	0	-0.002	0.000	17.556	-0.058	-0.058	0.000	0.000	0.000	0.000
19	A	26	CYS	0	-0.043	-0.017	16.864	-0.069	-0.069	0.000	0.000	0.000	0.000
20	A	27	PHE	0	0.049	0.001	17.827	0.003	0.003	0.000	0.000	0.000	0.000
21	A	28	ASP	-1	-0.783	-0.870	19.195	0.114	0.114	0.000	0.000	0.000	0.000
22	A	29	LYS	1	0.924	0.963	15.149	-0.105	-0.105	0.000	0.000	0.000	0.000
23	A	30	MET	0	-0.031	0.011	14.354	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	31	PHE	0	0.046	0.009	15.062	-0.015	-0.015	0.000	0.000	0.000	0.000
25	A	32	GLU	-1	-0.881	-0.936	15.248	-0.078	-0.078	0.000	0.000	0.000	0.000
26	A	33	ALA	0	-0.026	-0.002	10.879	-0.083	-0.083	0.000	0.000	0.000	0.000
27	A	34	LEU	0	-0.008	-0.011	11.980	-0.090	-0.090	0.000	0.000	0.000	0.000
28	A	35	LYS	1	0.852	0.916	14.143	-0.026	-0.026	0.000	0.000	0.000	0.000
29	A	36	SER	0	-0.046	-0.024	10.359	-0.052	-0.052	0.000	0.000	0.000	0.000
30	A	37	LEU	0	-0.015	-0.006	8.376	-0.110	-0.110	0.000	0.000	0.000	0.000
31	A	38	ILE	0	-0.032	-0.016	11.745	-0.067	-0.067	0.000	0.000	0.000	0.000
32	A	39	TYR	0	0.016	0.019	13.723	0.008	0.008	0.000	0.000	0.000	0.000
33	A	40	LEU	0	0.002	-0.007	8.617	-0.051	-0.051	0.000	0.000	0.000	0.000
34	A	41	SER	0	-0.084	-0.052	12.783	-0.014	-0.014	0.000	0.000	0.000	0.000
35	A	42	GLU	-1	-0.824	-0.917	14.471	-0.276	-0.276	0.000	0.000	0.000	0.000
36	A	43	PHE	0	-0.075	-0.029	14.626	0.036	0.036	0.000	0.000	0.000	0.000
37	A	44	GLU	-1	-0.914	-0.959	11.879	-1.059	-1.059	0.000	0.000	0.000	0.000
38	A	45	ASN	0	-0.069	-0.034	15.308	0.077	0.077	0.000	0.000	0.000	0.000
39	A	46	SER	0	-0.022	-0.001	13.282	0.067	0.067	0.000	0.000	0.000	0.000
40	A	47	GLU	-1	-0.734	-0.812	14.839	-0.018	-0.018	0.000	0.000	0.000	0.000
41	A	48	PHE	0	0.052	0.033	13.838	0.008	0.008	0.000	0.000	0.000	0.000
42	A	49	ASP	-1	-0.774	-0.870	10.996	0.402	0.402	0.000	0.000	0.000	0.000
43	A	50	ASP	-1	-0.798	-0.921	14.462	0.243	0.243	0.000	0.000	0.000	0.000
44	A	51	GLU	-1	-0.865	-0.907	10.749	1.102	1.102	0.000	0.000	0.000	0.000
45	A	52	GLU	-1	-0.747	-0.839	10.050	-0.055	-0.055	0.000	0.000	0.000	0.000
46	A	53	ARG	1	0.778	0.884	13.274	-0.153	-0.153	0.000	0.000	0.000	0.000
47	A	54	HIS	0	0.007	0.013	16.155	-0.062	-0.062	0.000	0.000	0.000	0.000
48	A	55	LEU	0	0.015	0.005	11.336	-0.025	-0.025	0.000	0.000	0.000	0.000
49	A	56	LEU	0	0.018	0.008	15.637	-0.027	-0.027	0.000	0.000	0.000	0.000
50	A	57	THR	0	-0.030	-0.037	17.649	-0.016	-0.016	0.000	0.000	0.000	0.000
51	A	58	LEU	0	-0.003	-0.001	17.319	-0.027	-0.027	0.000	0.000	0.000	0.000
52	A	59	CYS	0	-0.038	0.005	18.027	-0.029	-0.029	0.000	0.000	0.000	0.000
53	A	60	ILE	0	0.006	0.011	20.008	-0.017	-0.017	0.000	0.000	0.000	0.000
54	A	61	LYS	1	0.931	0.968	23.270	-0.235	-0.235	0.000	0.000	0.000	0.000
55	A	62	HIS	1	0.819	0.909	20.759	-0.341	-0.341	0.000	0.000	0.000	0.000
56	A	63	LYS	1	0.866	0.924	22.723	-0.139	-0.139	0.000	0.000	0.000	0.000
57	A	64	ILE	0	0.013	0.003	25.353	-0.017	-0.017	0.000	0.000	0.000	0.000
58	A	65	SER	0	-0.002	-0.002	27.491	-0.010	-0.010	0.000	0.000	0.000	0.000
59	A	66	ASP	-1	-0.860	-0.936	25.535	0.207	0.207	0.000	0.000	0.000	0.000
60	A	67	TYR	0	0.052	0.030	28.333	-0.012	-0.012	0.000	0.000	0.000	0.000
61	A	68	ARG	1	0.830	0.899	30.718	-0.103	-0.103	0.000	0.000	0.000	0.000
62	A	69	THR	0	-0.010	0.011	30.903	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	70	MET	0	-0.007	-0.004	29.935	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	71	THR	0	-0.032	-0.021	33.347	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	72	SER	0	-0.039	-0.040	35.946	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	73	GLN	0	0.001	-0.002	33.928	0.003	0.003	0.000	0.000	0.000	0.000
67	A	74	VAL	0	0.016	0.014	36.577	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	75	LEU	0	-0.001	-0.004	39.163	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	76	GLN	0	0.016	0.022	40.859	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	77	GLU	-1	-0.807	-0.890	40.536	0.077	0.077	0.000	0.000	0.000	0.000
71	A	78	GLN	0	0.035	0.023	43.232	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	79	THR	0	-0.091	-0.058	45.120	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	80	LYS	1	0.796	0.882	43.514	-0.080	-0.080	0.000	0.000	0.000	0.000
74	A	81	GLN	0	-0.080	-0.034	45.882	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	82	LEU	0	0.000	-0.004	49.532	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	83	ASN	0	-0.045	-0.026	53.363	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	84	ASN	0	0.041	0.020	49.226	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	85	ASP	-1	-0.823	-0.916	49.760	0.027	0.027	0.000	0.000	0.000	0.000
79	A	86	GLU	-1	-0.833	-0.899	48.885	0.017	0.017	0.000	0.000	0.000	0.000
80	A	87	LEU	0	0.012	0.011	43.524	0.000	0.000	0.000	0.000	0.000	0.000
81	A	88	VAL	0	0.026	0.009	44.981	0.003	0.003	0.000	0.000	0.000	0.000
82	A	89	LYS	1	0.827	0.898	45.576	-0.017	-0.017	0.000	0.000	0.000	0.000
83	A	90	ILE	0	0.034	0.027	41.122	0.000	0.000	0.000	0.000	0.000	0.000
84	A	91	CYS	0	-0.079	-0.038	41.010	0.004	0.004	0.000	0.000	0.000	0.000
85	A	92	SER	0	-0.006	-0.019	40.789	0.002	0.002	0.000	0.000	0.000	0.000
86	A	93	GLU	-1	-0.956	-0.971	40.094	0.015	0.015	0.000	0.000	0.000	0.000
87	A	94	TYR	0	0.004	-0.004	31.963	0.002	0.002	0.000	0.000	0.000	0.000
88	A	95	VAL	0	0.012	-0.005	36.506	0.003	0.003	0.000	0.000	0.000	0.000
89	A	96	PHE	0	-0.022	-0.007	37.336	0.001	0.001	0.000	0.000	0.000	0.000
90	A	97	SER	0	-0.020	-0.018	33.775	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	98	LEU	0	0.004	0.006	31.621	0.000	0.000	0.000	0.000	0.000	0.000
92	A	99	ARG	1	0.809	0.879	32.724	-0.047	-0.047	0.000	0.000	0.000	0.000
93	A	100	LYS	1	0.897	0.933	32.798	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	101	ASP	-1	-0.828	-0.896	29.785	0.012	0.012	0.000	0.000	0.000	0.000
95	A	102	ILE	0	-0.038	-0.010	27.859	0.001	0.001	0.000	0.000	0.000	0.000
96	A	103	LYS	1	0.833	0.921	29.445	-0.011	-0.011	0.000	0.000	0.000	0.000
97	A	104	ALA	0	0.030	0.017	29.112	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	105	PHE	0	-0.021	-0.010	21.717	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	106	LEU	0	0.001	-0.009	25.559	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	107	GLN	0	0.000	-0.004	27.258	0.000	0.000	0.000	0.000	0.000	0.000
101	A	108	SER	0	0.004	0.014	23.212	-0.011	-0.011	0.000	0.000	0.000	0.000
102	A	109	PHE	0	-0.006	-0.017	20.192	-0.013	-0.013	0.000	0.000	0.000	0.000
103	A	110	GLU	-1	-0.825	-0.902	23.281	-0.012	-0.012	0.000	0.000	0.000	0.000
104	A	111	ASP	-1	-0.787	-0.866	22.980	-0.137	-0.137	0.000	0.000	0.000	0.000
105	A	112	CYS	0	-0.052	-0.017	19.547	-0.020	-0.020	0.000	0.000	0.000	0.000
106	A	113	VAL	0	-0.006	-0.008	20.698	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	114	ASP	-1	-0.811	-0.910	22.591	-0.052	-0.052	0.000	0.000	0.000	0.000
108	A	115	ARG	1	0.757	0.840	19.011	0.195	0.195	0.000	0.000	0.000	0.000
109	A	116	LEU	0	-0.038	0.004	17.938	-0.026	-0.026	0.000	0.000	0.000	0.000
110	A	117	VAL	0	0.027	0.032	17.948	0.016	0.016	0.000	0.000	0.000	0.000
111	A	118	GLU	-1	-0.847	-0.924	20.262	-0.033	-0.033	0.000	0.000	0.000	0.000
112	A	119	LYS	1	0.948	0.989	19.812	0.142	0.142	0.000	0.000	0.000	0.000
113	A	120	SER	0	-0.076	-0.082	21.286	0.014	0.014	0.000	0.000	0.000	0.000
114	A	121	PHE	0	0.033	0.011	23.455	-0.010	-0.010	0.000	0.000	0.000	0.000
115	A	122	PHE	0	0.026	0.004	21.523	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	123	SER	0	-0.030	-0.026	20.976	0.007	0.007	0.000	0.000	0.000	0.000
117	A	124	LYS	1	0.878	0.938	22.813	0.054	0.054	0.000	0.000	0.000	0.000
118	A	125	PHE	0	0.011	0.003	26.195	0.006	0.006	0.000	0.000	0.000	0.000
119	A	126	PHE	0	-0.017	-0.014	20.093	0.010	0.010	0.000	0.000	0.000	0.000
120	A	127	LYS	1	0.810	0.910	23.673	0.100	0.100	0.000	0.000	0.000	0.000
121	A	128	LEU	0	0.035	0.017	24.870	0.003	0.003	0.000	0.000	0.000	0.000
122	A	129	LYS	1	0.824	0.909	26.853	-0.104	-0.104	0.000	0.000	0.000	0.000
123	A	130	VAL	0	0.012	-0.006	22.810	0.009	0.009	0.000	0.000	0.000	0.000
124	A	131	LYS	1	0.832	0.893	26.172	0.025	0.025	0.000	0.000	0.000	0.000
125	A	132	SER	0	0.003	0.000	28.547	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	133	ASP	-1	-0.823	-0.888	27.961	0.108	0.108	0.000	0.000	0.000	0.000
127	A	134	ILE	0	0.008	0.006	25.124	0.002	0.002	0.000	0.000	0.000	0.000
128	A	135	SER	0	0.024	0.002	29.487	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	136	ARG	1	0.815	0.916	31.492	-0.089	-0.089	0.000	0.000	0.000	0.000
130	A	137	TYR	0	0.013	-0.005	27.920	0.002	0.002	0.000	0.000	0.000	0.000
131	A	138	LYS	1	0.820	0.888	31.222	0.003	0.003	0.000	0.000	0.000	0.000
132	A	139	LEU	0	0.018	0.023	34.255	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	140	GLU	-1	-0.798	-0.851	35.978	0.068	0.068	0.000	0.000	0.000	0.000
134	A	141	PHE	0	-0.010	-0.013	32.361	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	142	GLY	0	0.023	0.033	36.534	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	143	LEU	0	-0.066	-0.045	32.447	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	144	CYS	0	-0.056	-0.025	35.997	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	145	SER	0	-0.020	-0.023	37.903	0.006	0.006	0.000	0.000	0.000	0.000
139	A	146	LEU	0	0.048	-0.001	39.575	0.002	0.002	0.000	0.000	0.000	0.000
140	A	147	GLU	-1	-0.870	-0.939	40.718	0.013	0.013	0.000	0.000	0.000	0.000
141	A	148	ASP	-1	-0.793	-0.868	37.282	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	149	SER	0	-0.001	-0.008	36.067	0.003	0.003	0.000	0.000	0.000	0.000
143	A	150	LYS	1	0.826	0.919	36.606	-0.018	-0.018	0.000	0.000	0.000	0.000
144	A	151	LYS	1	0.829	0.893	37.314	0.014	0.014	0.000	0.000	0.000	0.000
145	A	152	ILE	0	0.025	0.017	31.899	0.000	0.000	0.000	0.000	0.000	0.000
146	A	153	HIS	0	-0.001	-0.016	34.083	0.012	0.012	0.000	0.000	0.000	0.000
147	A	154	GLN	0	0.044	0.008	35.485	0.005	0.005	0.000	0.000	0.000	0.000
148	A	155	ASP	-1	-0.806	-0.852	34.536	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	156	ALA	0	0.014	0.005	31.768	0.000	0.000	0.000	0.000	0.000	0.000
150	A	157	PHE	0	-0.010	-0.021	33.169	0.006	0.006	0.000	0.000	0.000	0.000
151	A	158	THR	0	0.008	-0.005	36.103	0.002	0.002	0.000	0.000	0.000	0.000
152	A	159	LEU	0	-0.003	0.009	29.711	0.001	0.001	0.000	0.000	0.000	0.000
153	A	160	LEU	0	-0.025	-0.022	33.311	0.003	0.003	0.000	0.000	0.000	0.000
154	A	161	CYS	0	-0.078	-0.040	34.433	0.003	0.003	0.000	0.000	0.000	0.000
155	A	162	GLU	-1	-0.898	-0.945	36.498	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	163	HIS	0	-0.077	-0.027	33.347	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	164	PRO	0	0.041	0.016	34.333	0.008	0.008	0.000	0.000	0.000	0.000
158	A	165	ASP	-1	-0.835	-0.903	34.344	0.033	0.033	0.000	0.000	0.000	0.000
159	A	166	LYS	1	0.807	0.895	30.170	-0.013	-0.013	0.000	0.000	0.000	0.000
160	A	167	ILE	0	0.014	0.010	30.410	0.008	0.008	0.000	0.000	0.000	0.000
161	A	168	GLU	-1	-0.768	-0.854	30.202	0.113	0.113	0.000	0.000	0.000	0.000
162	A	169	GLN	0	-0.044	-0.013	26.169	0.008	0.008	0.000	0.000	0.000	0.000
163	A	170	LEU	0	-0.008	0.007	25.978	0.004	0.004	0.000	0.000	0.000	0.000
164	A	171	PRO	0	0.037	0.028	24.917	0.003	0.003	0.000	0.000	0.000	0.000
165	A	172	LEU	0	0.043	0.037	27.731	-0.010	-0.010	0.000	0.000	0.000	0.000
166	A	173	GLY	0	0.035	0.018	30.295	-0.009	-0.009	0.000	0.000	0.000	0.000
167	A	174	PHE	0	-0.027	-0.033	23.989	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	175	ILE	0	0.035	0.033	30.127	-0.011	-0.011	0.000	0.000	0.000	0.000
169	A	176	GLN	0	-0.013	-0.014	33.258	0.000	0.000	0.000	0.000	0.000	0.000
170	A	177	ASN	0	-0.031	-0.011	31.612	-0.007	-0.007	0.000	0.000	0.000	0.000
171	A	178	LEU	0	0.025	0.018	32.645	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	179	ALA	0	0.053	0.029	34.700	-0.008	-0.008	0.000	0.000	0.000	0.000
173	A	180	TYR	0	0.020	0.026	37.288	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	181	ILE	0	-0.032	-0.012	34.929	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	182	LEU	0	0.026	0.007	37.842	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	183	SER	0	-0.071	-0.055	40.046	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	184	GLU	-1	-0.833	-0.906	42.067	0.056	0.056	0.000	0.000	0.000	0.000
178	A	185	LYS	1	0.810	0.905	39.453	-0.071	-0.071	0.000	0.000	0.000	0.000
179	A	186	TYR	0	0.013	0.007	37.309	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	187	GLY	0	0.028	0.027	42.819	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	188	GLU	-1	-0.795	-0.875	42.953	0.024	0.024	0.000	0.000	0.000	0.000
182	A	189	LYS	1	0.842	0.900	45.053	-0.055	-0.055	0.000	0.000	0.000	0.000
183	A	190	LYS	1	0.884	0.947	46.343	-0.027	-0.027	0.000	0.000	0.000	0.000
184	A	191	GLN	0	-0.030	-0.022	42.274	0.000	0.000	0.000	0.000	0.000	0.000
185	A	192	VAL	0	0.034	0.000	41.040	0.000	0.000	0.000	0.000	0.000	0.000
186	A	193	PHE	0	0.027	0.015	43.313	0.001	0.001	0.000	0.000	0.000	0.000
187	A	194	ASN	0	-0.018	-0.010	45.802	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	195	MET	0	0.021	0.019	40.483	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	196	LEU	0	0.056	0.024	38.878	0.001	0.001	0.000	0.000	0.000	0.000
190	A	197	ASN	0	-0.055	-0.017	42.394	0.002	0.002	0.000	0.000	0.000	0.000
191	A	198	SER	0	-0.013	-0.023	44.293	0.000	0.000	0.000	0.000	0.000	0.000
192	A	199	LEU	0	0.021	0.015	37.190	0.000	0.000	0.000	0.000	0.000	0.000
193	A	200	GLY	0	0.039	0.008	41.457	0.003	0.003	0.000	0.000	0.000	0.000
194	A	201	LYS	1	0.852	0.917	42.882	-0.045	-0.045	0.000	0.000	0.000	0.000
195	A	202	ILE	0	0.022	0.019	40.538	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	203	LEU	0	0.015	0.009	37.532	0.001	0.001	0.000	0.000	0.000	0.000
197	A	204	GLU	-1	-0.813	-0.906	41.077	0.058	0.058	0.000	0.000	0.000	0.000
198	A	205	LEU	0	-0.047	-0.007	44.197	0.000	0.000	0.000	0.000	0.000	0.000
199	A	206	GLN	0	0.035	0.003	37.530	0.006	0.006	0.000	0.000	0.000	0.000
200	A	207	ILE	0	-0.015	-0.005	40.621	0.002	0.002	0.000	0.000	0.000	0.000
201	A	208	LYS	1	0.844	0.925	42.164	-0.050	-0.050	0.000	0.000	0.000	0.000
202	A	209	GLU	-1	-0.887	-0.953	42.709	0.039	0.039	0.000	0.000	0.000	0.000
203	A	210	GLN	0	-0.018	0.006	36.782	0.002	0.002	0.000	0.000	0.000	0.000
204	A	211	GLU	-1	-0.877	-0.935	40.606	0.061	0.061	0.000	0.000	0.000	0.000
205	A	212	ASN	0	-0.044	-0.022	36.578	0.006	0.006	0.000	0.000	0.000	0.000
206	A	213	MET	0	0.068	0.016	38.992	0.000	0.000	0.000	0.000	0.000	0.000
207	A	214	ASP	-1	-0.852	-0.911	35.184	0.128	0.128	0.000	0.000	0.000	0.000
208	A	215	ARG	1	0.748	0.813	32.611	-0.105	-0.105	0.000	0.000	0.000	0.000
209	A	216	LYS	1	0.845	0.923	35.987	-0.071	-0.071	0.000	0.000	0.000	0.000
210	A	217	ALA	0	-0.005	0.013	37.647	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	218	GLN	0	0.009	0.010	32.222	0.000	0.000	0.000	0.000	0.000	0.000
212	A	219	ILE	0	0.069	0.034	35.113	0.001	0.001	0.000	0.000	0.000	0.000
213	A	220	THR	0	-0.031	-0.036	36.773	-0.006	-0.006	0.000	0.000	0.000	0.000
214	A	221	VAL	0	-0.028	-0.005	34.192	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	222	TYR	0	-0.003	-0.019	29.671	0.002	0.002	0.000	0.000	0.000	0.000
216	A	223	LEU	0	-0.052	-0.018	36.314	-0.005	-0.005	0.000	0.000	0.000	0.000
217	A	224	GLN	0	-0.022	-0.015	39.772	-0.008	-0.008	0.000	0.000	0.000	0.000
218	A	225	GLY	0	-0.014	-0.006	37.035	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	226	ILE	0	-0.017	-0.007	36.123	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	227	LYS	1	0.807	0.914	39.482	-0.072	-0.072	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:MET)