FMO DATABASE

FMODB ID: 4343N

Calculation Name: 4OK0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4OK0

Chain ID: A

ChEMBL ID:

UniProt ID: Q9ZKK2

Base Structure: X-ray

Registration Date: 2023-06-20

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	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	225
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2835378.797886
FMO2-HF: Nuclear repulsion	2744098.408971
FMO2-HF: Total energy	-91280.388915
FMO2-MP2: Total energy	-91545.440839

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:12:LEU)

Summations of interaction energy for fragment #1(A:12:LEU)

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.
-8.82	-2.702	7.178	-3.805	-9.494	-0.013

Interaction energy analysis for fragmet #1(A:12:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.017 / q_NPA : -0.015

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	14	GLU	-1	-0.867	-0.948	3.304	-3.382	-1.216	0.036	-1.096	-1.107	0.002
4	A	15	GLN	0	-0.082	-0.045	5.917	0.012	0.012	0.000	0.000	0.000	0.000
5	A	16	ALA	0	0.070	0.032	2.399	-0.422	-0.565	2.219	-0.587	-1.489	-0.001
6	A	17	LEU	0	0.012	0.025	2.276	-2.186	-1.187	2.826	-0.824	-3.001	-0.002
7	A	18	ASN	0	-0.033	-0.036	3.469	-0.058	0.091	0.031	0.094	-0.275	0.000
8	A	19	HIS	0	0.019	0.039	5.824	0.073	0.073	0.000	0.000	0.000	0.000
9	A	20	GLU	-1	-0.786	-0.874	3.106	-4.020	-2.800	0.122	-0.519	-0.824	-0.005
10	A	21	LYS	1	0.844	0.911	5.816	0.748	0.748	0.000	0.000	0.000	0.000
11	A	22	LEU	0	-0.006	0.001	7.926	0.110	0.110	0.000	0.000	0.000	0.000
12	A	23	MET	0	-0.013	-0.001	6.457	0.115	0.115	0.000	0.000	0.000	0.000
13	A	24	ARG	1	0.912	0.943	6.450	1.137	1.137	0.000	0.000	0.000	0.000
14	A	25	ALA	0	-0.029	-0.001	10.609	0.067	0.067	0.000	0.000	0.000	0.000
15	A	26	ILE	0	0.003	-0.003	13.345	0.056	0.056	0.000	0.000	0.000	0.000
16	A	27	VAL	0	0.003	-0.011	13.195	0.038	0.038	0.000	0.000	0.000	0.000
17	A	28	LYS	1	0.895	0.944	13.035	0.439	0.439	0.000	0.000	0.000	0.000
18	A	29	ASN	0	-0.027	0.001	16.227	0.044	0.044	0.000	0.000	0.000	0.000
19	A	30	LEU	0	0.016	0.005	18.337	0.025	0.025	0.000	0.000	0.000	0.000
20	A	31	ALA	0	0.030	0.035	19.162	0.017	0.017	0.000	0.000	0.000	0.000
21	A	32	ASP	-1	-0.837	-0.878	20.943	-0.152	-0.152	0.000	0.000	0.000	0.000
22	A	33	THR	0	-0.079	-0.053	23.005	0.019	0.019	0.000	0.000	0.000	0.000
23	A	34	PRO	0	0.000	-0.030	24.735	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	35	MET	0	-0.048	0.006	21.123	0.006	0.006	0.000	0.000	0.000	0.000
25	A	36	VAL	0	0.012	0.012	21.117	-0.013	-0.013	0.000	0.000	0.000	0.000
26	A	37	LEU	0	-0.019	0.002	13.187	0.013	0.013	0.000	0.000	0.000	0.000
27	A	38	LYS	1	0.873	0.915	17.440	0.086	0.086	0.000	0.000	0.000	0.000
28	A	39	GLY	0	0.075	0.031	16.040	-0.015	-0.015	0.000	0.000	0.000	0.000
29	A	40	GLU	-1	-0.778	-0.894	12.197	-0.062	-0.062	0.000	0.000	0.000	0.000
30	A	41	THR	0	0.039	-0.011	9.367	-0.048	-0.048	0.000	0.000	0.000	0.000
31	A	42	ALA	0	-0.018	0.017	11.349	-0.084	-0.084	0.000	0.000	0.000	0.000
32	A	43	LEU	0	0.016	0.015	12.862	-0.039	-0.039	0.000	0.000	0.000	0.000
33	A	44	TYR	0	-0.069	-0.049	3.274	-0.872	0.007	0.077	-0.289	-0.667	-0.001
34	A	45	LEU	0	-0.059	-0.043	7.678	-0.124	-0.124	0.000	0.000	0.000	0.000
35	A	46	GLY	0	-0.045	-0.019	10.219	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	47	TYR	0	-0.028	-0.043	12.659	0.033	0.033	0.000	0.000	0.000	0.000
37	A	48	GLY	0	0.044	0.039	10.096	0.051	0.051	0.000	0.000	0.000	0.000
38	A	49	LEU	0	-0.044	-0.006	9.470	0.008	0.008	0.000	0.000	0.000	0.000
39	A	50	ASN	0	-0.001	-0.008	8.119	-0.189	-0.189	0.000	0.000	0.000	0.000
40	A	51	ARG	1	0.825	0.888	6.878	0.122	0.122	0.000	0.000	0.000	0.000
41	A	52	PHE	0	-0.004	0.010	2.538	-1.255	-0.413	1.868	-0.583	-2.127	-0.006
42	A	53	SER	0	0.006	-0.024	5.375	0.212	0.218	-0.001	-0.001	-0.004	0.000
43	A	54	GLU	-1	-0.833	-0.916	6.932	0.172	0.172	0.000	0.000	0.000	0.000
44	A	55	ASP	-1	-0.769	-0.859	9.078	-0.015	-0.015	0.000	0.000	0.000	0.000
45	A	56	LEU	0	-0.021	0.000	12.102	-0.060	-0.060	0.000	0.000	0.000	0.000
46	A	57	ASP	-1	-0.841	-0.914	14.335	-0.056	-0.056	0.000	0.000	0.000	0.000
47	A	58	PHE	0	-0.006	-0.037	16.612	-0.025	-0.025	0.000	0.000	0.000	0.000
48	A	59	ASP	-1	-0.788	-0.873	20.138	-0.072	-0.072	0.000	0.000	0.000	0.000
49	A	60	CYS	0	-0.042	-0.041	23.678	-0.015	-0.015	0.000	0.000	0.000	0.000
50	A	61	HIS	0	0.057	0.024	26.126	0.011	0.011	0.000	0.000	0.000	0.000
51	A	62	LYS	1	0.939	0.981	29.236	0.092	0.092	0.000	0.000	0.000	0.000
52	A	63	LYS	1	0.867	0.923	28.831	0.050	0.050	0.000	0.000	0.000	0.000
53	A	64	ILE	0	0.030	0.012	24.017	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	65	ASN	0	0.006	0.002	28.017	0.004	0.004	0.000	0.000	0.000	0.000
55	A	66	LEU	0	0.052	0.032	21.072	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	67	LEU	0	0.047	0.012	23.073	-0.011	-0.011	0.000	0.000	0.000	0.000
57	A	68	GLY	0	0.000	0.005	23.843	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	69	ARG	1	0.790	0.874	21.786	0.152	0.152	0.000	0.000	0.000	0.000
59	A	70	VAL	0	0.022	0.008	18.044	-0.016	-0.016	0.000	0.000	0.000	0.000
60	A	71	LYS	1	0.937	0.961	19.367	0.072	0.072	0.000	0.000	0.000	0.000
61	A	72	SER	0	-0.045	-0.032	21.026	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	73	ALA	0	-0.022	0.001	16.903	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	74	ILE	0	-0.028	0.002	16.006	-0.036	-0.036	0.000	0.000	0.000	0.000
64	A	75	PRO	0	0.004	0.024	12.218	0.010	0.010	0.000	0.000	0.000	0.000
65	A	76	ASN	0	0.042	-0.005	15.296	0.028	0.028	0.000	0.000	0.000	0.000
66	A	77	GLY	0	-0.021	-0.018	13.628	-0.057	-0.057	0.000	0.000	0.000	0.000
67	A	78	ILE	0	-0.021	0.010	10.641	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	79	ILE	0	-0.018	-0.007	14.648	0.016	0.016	0.000	0.000	0.000	0.000
69	A	80	LEU	0	0.002	0.005	17.420	0.007	0.007	0.000	0.000	0.000	0.000
70	A	81	ASN	0	-0.064	-0.042	19.226	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	82	ASP	-1	-0.870	-0.953	20.501	-0.028	-0.028	0.000	0.000	0.000	0.000
72	A	83	ILE	0	-0.086	-0.033	20.426	-0.012	-0.012	0.000	0.000	0.000	0.000
73	A	84	HIS	0	0.049	0.037	22.156	0.006	0.006	0.000	0.000	0.000	0.000
74	A	85	ILE	0	0.008	-0.013	23.339	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	86	LYS	1	0.880	0.940	22.576	-0.016	-0.016	0.000	0.000	0.000	0.000
76	A	87	LYS	1	0.916	0.948	25.976	0.018	0.018	0.000	0.000	0.000	0.000
77	A	88	ASP	-1	-0.796	-0.863	26.751	-0.064	-0.064	0.000	0.000	0.000	0.000
78	A	89	THR	0	-0.033	-0.020	29.219	0.006	0.006	0.000	0.000	0.000	0.000
79	A	90	ASP	-1	-0.861	-0.926	30.965	-0.041	-0.041	0.000	0.000	0.000	0.000
80	A	91	SER	0	-0.035	-0.021	30.948	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	92	VAL	0	-0.030	-0.011	25.370	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	93	GLY	0	0.030	0.025	25.002	0.003	0.003	0.000	0.000	0.000	0.000
83	A	94	ARG	1	0.809	0.865	21.846	0.013	0.013	0.000	0.000	0.000	0.000
84	A	95	TYR	0	-0.029	-0.041	20.424	0.005	0.005	0.000	0.000	0.000	0.000
85	A	96	MET	0	-0.006	0.011	18.712	0.011	0.011	0.000	0.000	0.000	0.000
86	A	97	VAL	0	0.028	0.027	16.171	0.002	0.002	0.000	0.000	0.000	0.000
87	A	98	ARG	1	0.895	0.946	16.305	-0.014	-0.014	0.000	0.000	0.000	0.000
88	A	99	TYR	0	-0.022	-0.050	9.673	-0.022	-0.022	0.000	0.000	0.000	0.000
89	A	100	ALA	0	0.095	0.049	14.859	0.032	0.032	0.000	0.000	0.000	0.000
90	A	101	THR	0	-0.018	-0.011	10.407	-0.064	-0.064	0.000	0.000	0.000	0.000
91	A	102	LYS	1	0.828	0.891	11.567	0.394	0.394	0.000	0.000	0.000	0.000
92	A	103	ASP	-1	-0.784	-0.863	10.905	-0.323	-0.323	0.000	0.000	0.000	0.000
93	A	104	ASN	0	0.013	-0.005	12.653	0.036	0.036	0.000	0.000	0.000	0.000
94	A	105	LYS	1	0.989	0.992	14.350	-0.092	-0.092	0.000	0.000	0.000	0.000
95	A	106	GLU	-1	-0.962	-0.968	14.404	0.236	0.236	0.000	0.000	0.000	0.000
96	A	107	GLU	-1	-0.848	-0.903	15.182	0.001	0.001	0.000	0.000	0.000	0.000
97	A	108	GLN	0	-0.025	0.000	11.406	0.072	0.072	0.000	0.000	0.000	0.000
98	A	109	THR	0	-0.030	-0.035	13.520	-0.016	-0.016	0.000	0.000	0.000	0.000
99	A	110	LEU	0	-0.003	0.002	11.259	0.009	0.009	0.000	0.000	0.000	0.000
100	A	111	LYS	1	0.801	0.900	13.757	-0.037	-0.037	0.000	0.000	0.000	0.000
101	A	112	LEU	0	0.011	0.011	15.232	-0.024	-0.024	0.000	0.000	0.000	0.000
102	A	113	GLU	-1	-0.801	-0.868	17.562	-0.009	-0.009	0.000	0.000	0.000	0.000
103	A	114	ILE	0	-0.006	-0.011	20.032	-0.016	-0.016	0.000	0.000	0.000	0.000
104	A	115	SER	0	0.000	0.010	22.707	0.017	0.017	0.000	0.000	0.000	0.000
105	A	116	TYR	0	0.003	-0.035	25.552	-0.011	-0.011	0.000	0.000	0.000	0.000
106	A	117	ARG	1	0.937	0.970	28.647	0.033	0.033	0.000	0.000	0.000	0.000
107	A	118	ASP	-1	-0.878	-0.932	28.689	-0.048	-0.048	0.000	0.000	0.000	0.000
108	A	119	ALA	0	-0.019	-0.002	27.291	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	120	PRO	0	-0.015	0.002	24.701	0.004	0.004	0.000	0.000	0.000	0.000
110	A	121	LYS	1	0.912	0.954	27.895	0.082	0.082	0.000	0.000	0.000	0.000
111	A	122	GLU	-1	-0.797	-0.897	27.754	-0.127	-0.127	0.000	0.000	0.000	0.000
112	A	123	SER	0	-0.013	-0.004	28.346	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	124	GLU	-1	-0.816	-0.906	27.243	-0.087	-0.087	0.000	0.000	0.000	0.000
114	A	125	VAL	0	-0.044	-0.017	22.832	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	126	ASN	0	-0.004	0.006	20.801	0.019	0.019	0.000	0.000	0.000	0.000
116	A	127	VAL	0	-0.002	-0.011	19.889	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	128	ILE	0	0.020	0.021	14.915	0.008	0.008	0.000	0.000	0.000	0.000
118	A	129	GLU	-1	-0.889	-0.946	13.293	-0.428	-0.428	0.000	0.000	0.000	0.000
119	A	130	GLY	0	-0.049	-0.029	15.295	-0.022	-0.022	0.000	0.000	0.000	0.000
120	A	131	MET	0	-0.053	-0.015	11.628	0.001	0.001	0.000	0.000	0.000	0.000
121	A	132	ARG	1	0.821	0.889	16.962	0.162	0.162	0.000	0.000	0.000	0.000
122	A	133	ILE	0	-0.027	-0.013	14.610	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	134	ALA	0	0.027	0.015	18.903	0.017	0.017	0.000	0.000	0.000	0.000
124	A	135	LYS	1	0.878	0.957	20.058	0.115	0.115	0.000	0.000	0.000	0.000
125	A	136	ILE	0	0.057	0.032	18.006	0.005	0.005	0.000	0.000	0.000	0.000
126	A	137	GLU	-1	-0.796	-0.885	21.332	-0.101	-0.101	0.000	0.000	0.000	0.000
127	A	138	ARG	1	0.833	0.919	23.485	0.097	0.097	0.000	0.000	0.000	0.000
128	A	139	ILE	0	-0.024	-0.009	17.280	0.009	0.009	0.000	0.000	0.000	0.000
129	A	140	ILE	0	0.023	0.010	20.971	0.012	0.012	0.000	0.000	0.000	0.000
130	A	141	ASP	-1	-0.835	-0.911	22.582	-0.026	-0.026	0.000	0.000	0.000	0.000
131	A	142	ASN	0	-0.052	-0.041	22.073	0.011	0.011	0.000	0.000	0.000	0.000
132	A	143	LYS	1	0.738	0.849	15.860	0.010	0.010	0.000	0.000	0.000	0.000
133	A	144	LEU	0	0.029	0.012	21.825	0.015	0.015	0.000	0.000	0.000	0.000
134	A	145	CYS	0	-0.015	0.004	25.138	0.008	0.008	0.000	0.000	0.000	0.000
135	A	146	ALA	0	-0.043	-0.027	22.253	0.008	0.008	0.000	0.000	0.000	0.000
136	A	147	CYS	0	-0.062	-0.032	22.440	0.008	0.008	0.000	0.000	0.000	0.000
137	A	148	PHE	0	-0.089	-0.040	24.513	0.010	0.010	0.000	0.000	0.000	0.000
138	A	149	ASP	-1	-0.783	-0.880	27.935	0.001	0.001	0.000	0.000	0.000	0.000
139	A	150	GLY	0	0.048	0.037	28.932	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	151	GLU	-1	-0.992	-0.994	29.919	0.004	0.004	0.000	0.000	0.000	0.000
141	A	152	HIS	0	-0.088	-0.051	26.357	0.005	0.005	0.000	0.000	0.000	0.000
142	A	153	THR	0	-0.039	0.010	26.780	0.002	0.002	0.000	0.000	0.000	0.000
143	A	154	ARG	1	0.745	0.841	17.990	-0.031	-0.031	0.000	0.000	0.000	0.000
144	A	155	THR	0	0.038	0.015	23.719	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	156	LYS	1	0.799	0.892	15.507	-0.224	-0.224	0.000	0.000	0.000	0.000
146	A	157	ALA	0	0.057	0.021	17.406	-0.015	-0.015	0.000	0.000	0.000	0.000
147	A	158	ARG	1	0.745	0.834	11.400	-0.312	-0.312	0.000	0.000	0.000	0.000
148	A	159	ASP	-1	-0.745	-0.825	15.620	0.022	0.022	0.000	0.000	0.000	0.000
149	A	160	LEU	0	0.036	0.032	18.482	-0.020	-0.020	0.000	0.000	0.000	0.000
150	A	161	PHE	0	0.014	-0.009	11.172	-0.009	-0.009	0.000	0.000	0.000	0.000
151	A	162	ASP	-1	-0.724	-0.853	13.370	-0.023	-0.023	0.000	0.000	0.000	0.000
152	A	163	LEU	0	0.004	0.006	15.830	-0.033	-0.033	0.000	0.000	0.000	0.000
153	A	164	HIS	0	-0.045	-0.020	18.020	-0.023	-0.023	0.000	0.000	0.000	0.000
154	A	165	PHE	0	0.039	0.017	13.005	-0.019	-0.019	0.000	0.000	0.000	0.000
155	A	166	LEU	0	-0.046	-0.033	16.612	-0.026	-0.026	0.000	0.000	0.000	0.000
156	A	167	ALA	0	-0.031	-0.016	18.982	-0.009	-0.009	0.000	0.000	0.000	0.000
157	A	168	LYS	1	0.821	0.889	18.551	-0.034	-0.034	0.000	0.000	0.000	0.000
158	A	169	HIS	0	-0.046	-0.021	15.648	-0.015	-0.015	0.000	0.000	0.000	0.000
159	A	170	TYR	0	-0.065	-0.046	15.375	-0.017	-0.017	0.000	0.000	0.000	0.000
160	A	171	GLU	-1	-0.898	-0.951	21.417	-0.042	-0.042	0.000	0.000	0.000	0.000
161	A	172	GLU	-1	-0.828	-0.912	23.652	-0.112	-0.112	0.000	0.000	0.000	0.000
162	A	173	HIS	1	0.686	0.819	22.951	0.121	0.121	0.000	0.000	0.000	0.000
163	A	174	PHE	0	0.009	0.011	22.597	0.005	0.005	0.000	0.000	0.000	0.000
164	A	175	ASN	0	0.028	0.016	27.363	0.006	0.006	0.000	0.000	0.000	0.000
165	A	176	LEU	0	0.026	-0.006	30.858	0.004	0.004	0.000	0.000	0.000	0.000
166	A	177	ASP	-1	-0.832	-0.914	31.642	-0.018	-0.018	0.000	0.000	0.000	0.000
167	A	178	LEU	0	0.026	0.011	26.290	0.004	0.004	0.000	0.000	0.000	0.000
168	A	179	ALA	0	0.016	0.008	28.531	0.006	0.006	0.000	0.000	0.000	0.000
169	A	180	SER	0	-0.039	-0.017	29.741	0.007	0.007	0.000	0.000	0.000	0.000
170	A	181	ARG	1	0.724	0.833	28.795	0.023	0.023	0.000	0.000	0.000	0.000
171	A	182	LEU	0	0.010	0.022	23.657	0.007	0.007	0.000	0.000	0.000	0.000
172	A	183	LYS	1	0.897	0.951	27.689	0.003	0.003	0.000	0.000	0.000	0.000
173	A	184	ASP	-1	-0.856	-0.918	30.300	0.031	0.031	0.000	0.000	0.000	0.000
174	A	185	PHE	0	0.004	0.003	23.078	0.007	0.007	0.000	0.000	0.000	0.000
175	A	186	SER	0	-0.048	-0.048	26.045	0.009	0.009	0.000	0.000	0.000	0.000
176	A	187	LYS	1	0.783	0.884	27.991	-0.031	-0.031	0.000	0.000	0.000	0.000
177	A	188	ASP	-1	-0.908	-0.956	30.853	0.070	0.070	0.000	0.000	0.000	0.000
178	A	189	PRO	0	0.033	0.001	27.698	0.006	0.006	0.000	0.000	0.000	0.000
179	A	190	ASP	-1	-0.851	-0.925	27.759	0.106	0.106	0.000	0.000	0.000	0.000
180	A	191	LYS	1	0.821	0.906	29.464	-0.069	-0.069	0.000	0.000	0.000	0.000
181	A	192	LEU	0	-0.017	0.007	24.621	0.008	0.008	0.000	0.000	0.000	0.000
182	A	193	VAL	0	0.004	-0.003	24.622	0.014	0.014	0.000	0.000	0.000	0.000
183	A	194	SER	0	-0.059	-0.047	25.607	0.015	0.015	0.000	0.000	0.000	0.000
184	A	195	ASP	-1	-0.878	-0.918	26.438	0.099	0.099	0.000	0.000	0.000	0.000
185	A	196	TYR	0	-0.014	-0.019	21.377	0.007	0.007	0.000	0.000	0.000	0.000
186	A	197	LEU	0	0.002	0.019	21.682	0.032	0.032	0.000	0.000	0.000	0.000
187	A	198	VAL	0	-0.014	-0.026	21.781	0.029	0.029	0.000	0.000	0.000	0.000
188	A	199	ASP	-1	-0.784	-0.899	18.713	0.256	0.256	0.000	0.000	0.000	0.000
189	A	200	VAL	0	0.037	0.016	16.860	0.037	0.037	0.000	0.000	0.000	0.000
190	A	201	LYS	1	0.902	0.956	16.680	-0.282	-0.282	0.000	0.000	0.000	0.000
191	A	202	LEU	0	0.003	-0.008	17.367	0.049	0.049	0.000	0.000	0.000	0.000
192	A	203	ASP	-1	-0.762	-0.828	12.586	0.453	0.453	0.000	0.000	0.000	0.000
193	A	204	ALA	0	0.011	0.011	10.644	0.045	0.045	0.000	0.000	0.000	0.000
194	A	205	LEU	0	-0.057	-0.030	6.701	0.254	0.254	0.000	0.000	0.000	0.000
195	A	206	LEU	0	0.006	-0.009	9.533	-0.023	-0.023	0.000	0.000	0.000	0.000
196	A	207	ASN	0	-0.086	-0.041	12.387	0.149	0.149	0.000	0.000	0.000	0.000
197	A	208	GLN	0	-0.008	0.002	9.694	-0.207	-0.207	0.000	0.000	0.000	0.000
198	A	209	ILE	0	-0.050	-0.030	7.971	-0.016	-0.016	0.000	0.000	0.000	0.000
199	A	210	MET	0	-0.037	0.005	11.266	-0.114	-0.114	0.000	0.000	0.000	0.000
200	A	211	ASP	-1	-0.825	-0.891	14.691	0.264	0.264	0.000	0.000	0.000	0.000
201	A	212	LEU	0	-0.055	-0.010	18.078	-0.034	-0.034	0.000	0.000	0.000	0.000
202	A	213	GLU	-1	-0.855	-0.949	20.482	0.203	0.203	0.000	0.000	0.000	0.000
203	A	214	GLU	-1	-0.932	-0.966	19.347	0.135	0.135	0.000	0.000	0.000	0.000
204	A	215	THR	0	-0.050	-0.046	18.378	-0.023	-0.023	0.000	0.000	0.000	0.000
205	A	216	ALA	0	-0.010	-0.012	20.824	-0.026	-0.026	0.000	0.000	0.000	0.000
206	A	217	LEU	0	-0.019	0.005	23.906	-0.018	-0.018	0.000	0.000	0.000	0.000
207	A	218	GLU	-1	-0.766	-0.871	20.860	0.046	0.046	0.000	0.000	0.000	0.000
208	A	219	LEU	0	0.002	0.000	21.996	-0.016	-0.016	0.000	0.000	0.000	0.000
209	A	220	GLY	0	0.061	0.043	24.071	-0.012	-0.012	0.000	0.000	0.000	0.000
210	A	221	VAL	0	-0.064	-0.035	27.526	-0.010	-0.010	0.000	0.000	0.000	0.000
211	A	222	MET	0	-0.016	-0.006	21.128	-0.013	-0.013	0.000	0.000	0.000	0.000
212	A	223	ALA	0	0.041	0.031	26.740	-0.010	-0.010	0.000	0.000	0.000	0.000
213	A	224	GLN	0	0.011	0.006	28.078	-0.010	-0.010	0.000	0.000	0.000	0.000
214	A	225	LEU	0	-0.053	-0.028	29.420	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	226	ILE	0	0.035	0.026	25.487	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	227	HIS	0	0.025	0.011	30.083	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	228	LYS	1	0.895	0.946	32.730	-0.007	-0.007	0.000	0.000	0.000	0.000
218	A	229	LYS	1	0.869	0.920	32.003	0.034	0.034	0.000	0.000	0.000	0.000
219	A	230	LEU	0	-0.004	-0.005	30.632	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	231	GLU	-1	-0.918	-0.965	35.065	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	232	LYS	1	0.855	0.942	37.825	0.015	0.015	0.000	0.000	0.000	0.000
222	A	233	LEU	0	-0.063	-0.017	38.773	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	234	GLU	-1	-0.864	-0.920	36.953	-0.030	-0.030	0.000	0.000	0.000	0.000
224	A	235	HIS	0	-0.021	-0.014	38.473	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	236	HIS	0	-0.013	0.002	36.115	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:LEU)