FMO DATABASE

FMODB ID: RY8N8

Calculation Name: 1ET9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ET9

Chain ID: A

ChEMBL ID:

UniProt ID: P0C0I6

Base Structure: X-ray

Registration Date: 2023-09-27

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	197
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2363344.87099
FMO2-HF: Nuclear repulsion	2283760.412048
FMO2-HF: Total energy	-79584.458942
FMO2-MP2: Total energy	-79820.134254

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:ASN)

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

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.
-14.827	-15.194	12.798	-4.112	-8.32	0.055

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.076 / q_NPA : 0.039

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	TYR	0	0.051	0.022	2.038	-8.484	-8.942	12.734	-5.345	-6.932	0.053
4	A	4	ASN	0	-0.013	0.004	3.278	-2.818	-2.932	0.066	1.259	-1.211	0.002
5	A	5	THR	0	0.080	0.022	4.646	-1.459	-1.360	-0.001	-0.016	-0.082	0.000
6	A	6	THR	0	0.044	0.034	7.919	-0.445	-0.445	0.000	0.000	0.000	0.000
7	A	7	ASN	0	0.027	0.013	5.483	0.022	0.022	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.763	0.877	5.899	-2.890	-2.890	0.000	0.000	0.000	0.000
9	A	9	HIS	0	0.024	0.014	9.656	-0.161	-0.161	0.000	0.000	0.000	0.000
10	A	10	ASN	0	0.004	0.007	12.208	-0.121	-0.121	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.009	-0.002	10.691	-0.076	-0.076	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.929	-0.973	13.480	0.572	0.572	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.043	-0.030	15.471	-0.092	-0.092	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.022	-0.005	16.490	-0.045	-0.045	0.000	0.000	0.000	0.000
15	A	15	TYR	0	-0.010	-0.045	16.167	-0.033	-0.033	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.912	0.969	19.211	-0.424	-0.424	0.000	0.000	0.000	0.000
17	A	17	HIS	0	-0.047	-0.022	20.776	-0.041	-0.041	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.838	-0.929	23.691	0.167	0.167	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.052	-0.015	25.741	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	20	ASN	0	0.006	-0.003	21.541	-0.021	-0.021	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.042	-0.018	24.591	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.053	-0.013	26.496	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.887	-0.958	29.491	0.093	0.093	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.066	-0.029	32.076	0.001	0.001	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.886	-0.940	35.460	0.063	0.063	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.033	-0.021	38.268	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	27	ILE	0	-0.044	0.006	36.540	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.994	1.001	39.650	-0.036	-0.036	0.000	0.000	0.000	0.000
29	A	29	ASN	0	-0.022	-0.001	38.088	0.002	0.002	0.000	0.000	0.000	0.000
30	A	30	SER	0	0.004	0.003	39.030	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	31	PRO	0	-0.015	0.009	40.694	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.888	-0.967	39.309	0.041	0.041	0.000	0.000	0.000	0.000
33	A	33	ILE	0	-0.024	-0.010	40.063	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	34	VAL	0	-0.050	-0.025	35.728	0.003	0.003	0.000	0.000	0.000	0.000
35	A	35	THR	0	0.026	0.000	32.450	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	36	SER	0	0.001	-0.006	34.318	0.001	0.001	0.000	0.000	0.000	0.000
37	A	37	HIS	0	0.024	0.011	29.044	0.000	0.000	0.000	0.000	0.000	0.000
38	A	38	MET	0	-0.036	-0.013	30.530	0.002	0.002	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.017	-0.003	32.512	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.972	0.998	33.198	-0.042	-0.042	0.000	0.000	0.000	0.000
41	A	41	TYR	0	0.051	0.017	33.863	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	42	SER	0	0.024	0.013	35.453	0.003	0.003	0.000	0.000	0.000	0.000
43	A	43	VAL	0	0.025	0.010	33.781	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.870	0.949	34.287	-0.085	-0.085	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.838	-0.934	33.749	0.097	0.097	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.805	0.913	29.430	-0.117	-0.117	0.000	0.000	0.000	0.000
47	A	47	ASN	0	-0.003	-0.017	33.589	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	48	LEU	0	0.001	0.003	28.523	0.006	0.006	0.000	0.000	0.000	0.000
49	A	49	SER	0	0.013	0.007	29.064	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.007	0.001	28.448	0.004	0.004	0.000	0.000	0.000	0.000
51	A	51	PHE	0	0.029	0.003	26.184	-0.008	-0.008	0.000	0.000	0.000	0.000
52	A	52	PHE	0	-0.010	-0.025	27.341	0.002	0.002	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.956	-0.984	24.780	-0.019	-0.019	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.890	0.938	27.419	0.013	0.013	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.877	-0.947	30.832	0.005	0.005	0.000	0.000	0.000	0.000
56	A	56	TRP	0	0.015	0.010	32.639	0.003	0.003	0.000	0.000	0.000	0.000
57	A	57	ILE	0	-0.054	-0.014	29.943	0.002	0.002	0.000	0.000	0.000	0.000
58	A	58	SER	0	0.043	0.017	34.097	0.003	0.003	0.000	0.000	0.000	0.000
59	A	59	GLN	0	-0.022	-0.030	35.610	0.001	0.001	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.841	-0.888	36.504	0.019	0.019	0.000	0.000	0.000	0.000
61	A	61	PHE	0	0.000	-0.023	33.772	0.001	0.001	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.919	0.971	38.617	-0.019	-0.019	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.923	-0.956	40.602	0.026	0.026	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.867	0.938	41.280	-0.022	-0.022	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.971	-0.978	40.970	0.039	0.039	0.000	0.000	0.000	0.000
66	A	66	VAL	0	-0.026	-0.025	36.228	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.805	-0.909	35.463	0.052	0.052	0.000	0.000	0.000	0.000
68	A	68	ILE	0	-0.062	-0.049	30.734	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	69	TYR	0	-0.015	-0.015	26.422	0.006	0.006	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.026	-0.003	25.950	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	71	LEU	0	0.006	0.015	20.085	0.006	0.006	0.000	0.000	0.000	0.000
72	A	72	SER	0	-0.076	-0.036	23.819	-0.014	-0.014	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.025	0.001	20.935	0.020	0.020	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.044	-0.024	22.824	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.940	-0.971	23.812	0.077	0.077	0.000	0.000	0.000	0.000
76	A	83	ARG	1	0.929	0.970	30.127	-0.082	-0.082	0.000	0.000	0.000	0.000
77	A	84	TYR	0	0.013	0.001	26.171	0.006	0.006	0.000	0.000	0.000	0.000
78	A	85	GLU	-1	-0.865	-0.911	23.396	0.072	0.072	0.000	0.000	0.000	0.000
79	A	86	ALA	0	0.003	-0.009	24.822	0.010	0.010	0.000	0.000	0.000	0.000
80	A	87	PHE	0	0.018	0.006	22.188	-0.012	-0.012	0.000	0.000	0.000	0.000
81	A	88	GLY	0	0.031	0.020	25.129	0.002	0.002	0.000	0.000	0.000	0.000
82	A	89	GLY	0	0.005	-0.013	27.724	0.006	0.006	0.000	0.000	0.000	0.000
83	A	90	ILE	0	-0.023	-0.001	28.516	0.003	0.003	0.000	0.000	0.000	0.000
84	A	91	THR	0	0.006	-0.006	32.209	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	92	LEU	0	-0.040	-0.010	34.759	0.002	0.002	0.000	0.000	0.000	0.000
86	A	93	THR	0	0.026	0.021	38.542	0.000	0.000	0.000	0.000	0.000	0.000
87	A	94	ASN	0	-0.020	-0.019	40.235	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	95	SER	0	0.007	-0.001	41.809	0.003	0.003	0.000	0.000	0.000	0.000
89	A	96	GLU	-1	-0.940	-0.965	42.358	0.031	0.031	0.000	0.000	0.000	0.000
90	A	97	LYS	1	0.967	0.989	40.405	-0.050	-0.050	0.000	0.000	0.000	0.000
91	A	98	LYS	1	0.927	0.956	40.970	-0.029	-0.029	0.000	0.000	0.000	0.000
92	A	99	GLU	-1	-0.944	-0.978	37.576	0.065	0.065	0.000	0.000	0.000	0.000
93	A	100	ILE	0	-0.008	0.016	34.576	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	101	LYS	1	0.927	0.952	33.383	-0.055	-0.055	0.000	0.000	0.000	0.000
95	A	102	VAL	0	0.050	0.039	28.796	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	103	PRO	0	-0.012	-0.020	29.702	0.009	0.009	0.000	0.000	0.000	0.000
97	A	104	VAL	0	0.008	0.012	23.671	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	105	ASN	0	-0.051	-0.026	24.943	0.008	0.008	0.000	0.000	0.000	0.000
99	A	106	VAL	0	-0.011	-0.001	19.750	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	107	TRP	0	0.014	0.011	19.535	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	108	ASP	-1	-0.803	-0.867	17.675	0.221	0.221	0.000	0.000	0.000	0.000
102	A	109	LYS	1	0.847	0.922	12.568	-0.318	-0.318	0.000	0.000	0.000	0.000
103	A	110	SER	0	-0.015	-0.005	17.257	-0.015	-0.015	0.000	0.000	0.000	0.000
104	A	111	LYS	1	0.862	0.921	19.839	-0.109	-0.109	0.000	0.000	0.000	0.000
105	A	112	GLN	0	0.042	0.034	22.089	0.011	0.011	0.000	0.000	0.000	0.000
106	A	113	GLN	0	-0.026	-0.013	22.289	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	114	PRO	0	-0.024	-0.019	25.303	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	115	PRO	0	0.051	0.019	27.432	0.007	0.007	0.000	0.000	0.000	0.000
109	A	116	MET	0	-0.058	-0.010	24.351	0.014	0.014	0.000	0.000	0.000	0.000
110	A	117	PHE	0	0.012	0.001	28.370	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	118	ILE	0	-0.014	0.015	25.781	0.013	0.013	0.000	0.000	0.000	0.000
112	A	119	THR	0	-0.018	-0.012	29.131	-0.007	-0.007	0.000	0.000	0.000	0.000
113	A	120	VAL	0	0.019	0.015	30.493	0.007	0.007	0.000	0.000	0.000	0.000
114	A	121	ASN	0	-0.005	-0.008	33.244	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	122	LYS	1	0.987	1.017	32.281	-0.065	-0.065	0.000	0.000	0.000	0.000
116	A	123	PRO	0	0.033	0.048	35.637	0.000	0.000	0.000	0.000	0.000	0.000
117	A	124	LYS	1	0.964	0.975	34.528	-0.021	-0.021	0.000	0.000	0.000	0.000
118	A	125	VAL	0	0.022	0.030	29.272	0.003	0.003	0.000	0.000	0.000	0.000
119	A	126	THR	0	0.022	-0.002	27.486	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	127	ALA	0	0.070	0.028	23.794	0.006	0.006	0.000	0.000	0.000	0.000
121	A	128	GLN	0	0.042	0.009	22.907	0.019	0.019	0.000	0.000	0.000	0.000
122	A	129	GLU	-1	-0.803	-0.914	23.749	0.086	0.086	0.000	0.000	0.000	0.000
123	A	130	VAL	0	0.009	0.008	24.574	0.011	0.011	0.000	0.000	0.000	0.000
124	A	131	ASP	-1	-0.720	-0.808	18.636	0.116	0.116	0.000	0.000	0.000	0.000
125	A	132	ILE	0	-0.018	-0.008	21.167	0.025	0.025	0.000	0.000	0.000	0.000
126	A	133	LYS	1	0.824	0.905	22.392	-0.066	-0.066	0.000	0.000	0.000	0.000
127	A	134	VAL	0	0.027	0.024	20.150	0.013	0.013	0.000	0.000	0.000	0.000
128	A	135	ARG	1	0.864	0.914	14.416	-0.128	-0.128	0.000	0.000	0.000	0.000
129	A	136	LYS	1	0.866	0.944	19.443	-0.158	-0.158	0.000	0.000	0.000	0.000
130	A	137	LEU	0	-0.042	-0.013	22.004	0.017	0.017	0.000	0.000	0.000	0.000
131	A	138	LEU	0	0.010	-0.010	17.097	0.010	0.010	0.000	0.000	0.000	0.000
132	A	139	ILE	0	0.005	0.008	16.765	0.033	0.033	0.000	0.000	0.000	0.000
133	A	140	LYS	1	0.911	0.956	18.766	-0.177	-0.177	0.000	0.000	0.000	0.000
134	A	141	LYS	1	0.883	0.950	21.942	-0.164	-0.164	0.000	0.000	0.000	0.000
135	A	142	TYR	0	0.026	0.000	17.404	-0.023	-0.023	0.000	0.000	0.000	0.000
136	A	143	ASP	-1	-0.855	-0.908	16.470	0.627	0.627	0.000	0.000	0.000	0.000
137	A	144	ILE	0	-0.028	-0.025	13.083	0.099	0.099	0.000	0.000	0.000	0.000
138	A	145	TYR	0	-0.038	-0.051	10.924	0.133	0.133	0.000	0.000	0.000	0.000
139	A	146	ASN	0	0.050	0.049	11.665	0.286	0.286	0.000	0.000	0.000	0.000
140	A	147	ASN	0	0.043	-0.027	9.010	0.761	0.761	0.000	0.000	0.000	0.000
141	A	148	ARG	1	0.898	0.964	11.043	-0.466	-0.466	0.000	0.000	0.000	0.000
142	A	149	GLU	-1	-0.888	-0.957	12.565	0.520	0.520	0.000	0.000	0.000	0.000
143	A	150	GLN	0	-0.097	-0.027	6.107	0.081	0.081	0.000	0.000	0.000	0.000
144	A	151	LYS	1	0.955	0.977	9.660	-0.411	-0.411	0.000	0.000	0.000	0.000
145	A	152	TYR	0	-0.081	-0.069	10.613	-0.145	-0.145	0.000	0.000	0.000	0.000
146	A	153	SER	0	-0.008	-0.009	5.199	0.210	0.210	0.000	0.000	0.000	0.000
147	A	154	LYS	1	0.997	1.016	6.406	0.351	0.351	0.000	0.000	0.000	0.000
148	A	155	GLY	0	0.047	0.006	8.837	0.073	0.073	0.000	0.000	0.000	0.000
149	A	156	THR	0	-0.027	0.008	12.194	-0.039	-0.039	0.000	0.000	0.000	0.000
150	A	157	VAL	0	0.027	0.009	15.052	0.028	0.028	0.000	0.000	0.000	0.000
151	A	158	THR	0	0.048	0.016	18.481	-0.014	-0.014	0.000	0.000	0.000	0.000
152	A	159	LEU	0	-0.061	-0.023	21.042	0.011	0.011	0.000	0.000	0.000	0.000
153	A	160	ASP	-1	-0.804	-0.900	24.392	-0.020	-0.020	0.000	0.000	0.000	0.000
154	A	161	LEU	0	-0.015	-0.016	26.766	0.007	0.007	0.000	0.000	0.000	0.000
155	A	162	ASN	0	0.021	-0.009	29.756	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	163	SER	0	-0.079	-0.033	31.705	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	164	GLY	0	-0.007	0.004	30.969	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	165	LYS	1	0.904	0.948	26.469	0.015	0.015	0.000	0.000	0.000	0.000
159	A	166	ASP	-1	-0.818	-0.892	23.017	-0.028	-0.028	0.000	0.000	0.000	0.000
160	A	167	ILE	0	-0.066	-0.035	21.735	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	168	VAL	0	-0.012	-0.010	16.243	0.010	0.010	0.000	0.000	0.000	0.000
162	A	169	PHE	0	-0.003	0.002	16.322	-0.008	-0.008	0.000	0.000	0.000	0.000
163	A	170	ASP	-1	-0.852	-0.930	9.564	-0.204	-0.204	0.000	0.000	0.000	0.000
164	A	171	LEU	0	-0.040	-0.020	12.315	0.020	0.020	0.000	0.000	0.000	0.000
165	A	172	TYR	0	-0.058	-0.031	7.140	0.197	0.197	0.000	0.000	0.000	0.000
166	A	173	TYR	0	0.039	0.053	7.387	-0.300	-0.300	0.000	0.000	0.000	0.000
167	A	174	PHE	0	0.003	-0.034	5.176	0.108	0.214	-0.001	-0.010	-0.095	0.000
168	A	175	GLY	0	0.018	0.010	9.394	0.062	0.062	0.000	0.000	0.000	0.000
169	A	176	ASN	0	-0.028	-0.028	9.686	-0.066	-0.066	0.000	0.000	0.000	0.000
170	A	177	GLY	0	0.006	0.003	10.449	0.025	0.025	0.000	0.000	0.000	0.000
171	A	178	ASP	-1	-0.893	-0.930	11.137	0.213	0.213	0.000	0.000	0.000	0.000
172	A	179	PHE	0	0.020	-0.022	14.886	-0.021	-0.021	0.000	0.000	0.000	0.000
173	A	180	ASN	0	0.034	0.015	17.032	-0.021	-0.021	0.000	0.000	0.000	0.000
174	A	181	SER	0	-0.024	0.010	13.909	-0.030	-0.030	0.000	0.000	0.000	0.000
175	A	182	MET	0	-0.065	-0.031	11.172	-0.012	-0.012	0.000	0.000	0.000	0.000
176	A	183	LEU	0	0.031	0.021	15.078	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	184	LYS	1	0.970	0.998	18.294	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	185	ILE	0	-0.022	-0.011	15.698	-0.014	-0.014	0.000	0.000	0.000	0.000
179	A	186	TYR	0	-0.020	-0.023	19.023	0.001	0.001	0.000	0.000	0.000	0.000
180	A	187	SER	0	-0.022	-0.004	22.325	0.000	0.000	0.000	0.000	0.000	0.000
181	A	188	ASN	0	0.057	0.036	22.933	0.008	0.008	0.000	0.000	0.000	0.000
182	A	189	ASN	0	-0.026	-0.027	26.149	0.004	0.004	0.000	0.000	0.000	0.000
183	A	190	GLU	-1	-0.921	-0.952	25.123	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	191	ARG	1	0.746	0.852	27.934	-0.015	-0.015	0.000	0.000	0.000	0.000
185	A	192	ILE	0	-0.012	0.003	27.524	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	193	ASP	-1	-0.892	-0.950	31.443	0.025	0.025	0.000	0.000	0.000	0.000
187	A	194	SER	0	0.004	-0.058	32.754	0.000	0.000	0.000	0.000	0.000	0.000
188	A	195	THR	0	-0.058	-0.024	33.378	0.002	0.002	0.000	0.000	0.000	0.000
189	A	196	GLN	0	-0.031	-0.006	34.266	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	197	PHE	0	-0.060	-0.021	27.344	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	198	HIS	0	-0.063	-0.001	27.060	0.009	0.009	0.000	0.000	0.000	0.000
192	A	199	VAL	0	-0.017	-0.021	22.682	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	200	ASP	-1	-0.800	-0.887	22.269	0.020	0.020	0.000	0.000	0.000	0.000
194	A	201	VAL	0	-0.023	-0.031	17.638	0.002	0.002	0.000	0.000	0.000	0.000
195	A	202	SER	0	-0.030	-0.004	16.221	0.004	0.004	0.000	0.000	0.000	0.000
196	A	203	ILE	0	0.010	0.017	13.628	0.010	0.010	0.000	0.000	0.000	0.000
197	A	204	SER	0	0.030	0.013	9.726	-0.017	-0.017	0.000	0.000	0.000	0.000

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