FMO DATABASE

FMODB ID: KGN23

Calculation Name: 3SXY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3SXY

Chain ID: A

ChEMBL ID:

UniProt ID: Q9WYS0

Base Structure: X-ray

Registration Date: 2023-09-24

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	201
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2420715.403422
FMO2-HF: Nuclear repulsion	2339109.860117
FMO2-HF: Total energy	-81605.543305
FMO2-MP2: Total energy	-81847.184654

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:10:ARG)

Summations of interaction energy for fragment #1(A:10:ARG)

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.
-80.272	-77.18	17.556	-8.428	-12.22	-0.089

Interaction energy analysis for fragmet #1(A:10:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.926 / q_NPA : 0.948

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	12	LYS	1	0.918	0.966	3.505	24.482	26.358	0.009	-0.811	-1.074	0.003
4	A	13	VAL	0	-0.025	-0.010	2.358	1.559	2.328	1.038	-0.704	-1.102	-0.003
5	A	14	TYR	0	-0.028	-0.043	3.974	0.591	1.177	0.000	-0.252	-0.335	0.000
6	A	15	ASN	0	0.042	0.010	5.901	1.018	1.018	0.000	0.000	0.000	0.000
7	A	16	LEU	0	0.022	0.028	7.679	1.256	1.256	0.000	0.000	0.000	0.000
8	A	17	LEU	0	0.010	-0.016	6.995	1.082	1.082	0.000	0.000	0.000	0.000
9	A	18	LYS	1	0.791	0.879	9.731	22.522	22.522	0.000	0.000	0.000	0.000
10	A	19	GLU	-1	-0.933	-0.961	11.751	-15.492	-15.492	0.000	0.000	0.000	0.000
11	A	20	MET	0	-0.066	-0.038	12.406	0.329	0.329	0.000	0.000	0.000	0.000
12	A	21	ILE	0	-0.010	0.006	13.084	0.564	0.564	0.000	0.000	0.000	0.000
13	A	22	LEU	0	-0.017	-0.006	15.669	0.771	0.771	0.000	0.000	0.000	0.000
14	A	23	ASN	0	-0.013	-0.004	16.934	0.651	0.651	0.000	0.000	0.000	0.000
15	A	24	HIS	0	-0.015	-0.002	18.976	0.599	0.599	0.000	0.000	0.000	0.000
16	A	25	GLU	-1	-0.842	-0.908	16.538	-14.443	-14.443	0.000	0.000	0.000	0.000
17	A	26	LEU	0	-0.083	-0.032	13.500	0.072	0.072	0.000	0.000	0.000	0.000
18	A	27	LYS	1	0.794	0.870	18.025	12.657	12.657	0.000	0.000	0.000	0.000
19	A	28	LEU	0	0.056	0.015	20.132	-0.537	-0.537	0.000	0.000	0.000	0.000
20	A	29	GLY	0	0.044	0.031	21.412	0.430	0.430	0.000	0.000	0.000	0.000
21	A	30	GLU	-1	-0.868	-0.907	18.819	-13.586	-13.586	0.000	0.000	0.000	0.000
22	A	31	LYS	1	0.838	0.930	18.567	14.272	14.272	0.000	0.000	0.000	0.000
23	A	32	LEU	0	0.026	0.011	13.296	-0.266	-0.266	0.000	0.000	0.000	0.000
24	A	33	ASN	0	-0.055	-0.060	15.356	-1.032	-1.032	0.000	0.000	0.000	0.000
25	A	34	VAL	0	0.002	0.004	9.349	-0.083	-0.083	0.000	0.000	0.000	0.000
26	A	35	ARG	1	0.955	0.971	11.587	17.823	17.823	0.000	0.000	0.000	0.000
27	A	36	GLU	-1	-0.822	-0.891	13.955	-14.599	-14.599	0.000	0.000	0.000	0.000
28	A	37	LEU	0	0.029	0.007	10.679	0.229	0.229	0.000	0.000	0.000	0.000
29	A	38	SER	0	-0.117	-0.078	10.098	-0.219	-0.219	0.000	0.000	0.000	0.000
30	A	39	GLU	-1	-0.913	-0.971	11.101	-16.630	-16.630	0.000	0.000	0.000	0.000
31	A	40	LYS	1	0.820	0.910	13.943	15.615	15.615	0.000	0.000	0.000	0.000
32	A	41	LEU	0	-0.011	-0.010	9.199	0.246	0.246	0.000	0.000	0.000	0.000
33	A	42	GLY	0	0.016	0.032	10.973	-0.213	-0.213	0.000	0.000	0.000	0.000
34	A	43	ILE	0	-0.037	-0.018	5.338	-1.065	-1.065	0.000	0.000	0.000	0.000
35	A	44	SER	0	0.043	0.039	7.419	-0.771	-0.771	0.000	0.000	0.000	0.000
36	A	45	PHE	0	0.074	0.011	7.041	-2.310	-2.310	0.000	0.000	0.000	0.000
37	A	46	THR	0	0.006	0.000	4.326	1.254	1.348	-0.001	-0.010	-0.083	0.000
38	A	47	PRO	0	0.001	-0.002	2.238	-7.945	-7.151	2.847	-1.231	-2.411	-0.003
39	A	48	VAL	0	0.058	0.041	2.961	-1.248	-1.650	-0.026	0.937	-0.508	-0.004
40	A	49	ARG	1	0.941	0.967	5.611	39.867	39.867	0.000	0.000	0.000	0.000
41	A	50	ASP	-1	-0.870	-0.940	1.792	-99.520	-100.397	13.690	-6.313	-6.500	-0.082
42	A	51	ALA	0	0.000	0.012	3.936	1.986	2.213	0.000	-0.042	-0.185	0.000
43	A	52	LEU	0	0.033	0.019	5.120	3.290	3.315	-0.001	-0.002	-0.022	0.000
44	A	53	LEU	0	-0.034	-0.022	6.976	2.447	2.447	0.000	0.000	0.000	0.000
45	A	54	GLN	0	-0.031	-0.007	5.185	3.615	3.615	0.000	0.000	0.000	0.000
46	A	55	LEU	0	0.058	0.032	8.056	2.453	2.453	0.000	0.000	0.000	0.000
47	A	56	ALA	0	-0.045	-0.013	10.527	2.015	2.015	0.000	0.000	0.000	0.000
48	A	57	THR	0	-0.107	-0.065	10.855	1.187	1.187	0.000	0.000	0.000	0.000
49	A	58	GLU	-1	-0.748	-0.825	10.978	-23.029	-23.029	0.000	0.000	0.000	0.000
50	A	59	GLY	0	-0.018	0.006	14.075	1.219	1.219	0.000	0.000	0.000	0.000
51	A	60	LEU	0	0.035	0.012	12.940	0.913	0.913	0.000	0.000	0.000	0.000
52	A	61	VAL	0	-0.017	-0.001	12.298	0.440	0.440	0.000	0.000	0.000	0.000
53	A	62	LYS	1	0.880	0.944	14.905	14.976	14.976	0.000	0.000	0.000	0.000
54	A	63	VAL	0	0.011	-0.011	13.595	-0.481	-0.481	0.000	0.000	0.000	0.000
55	A	64	VAL	0	0.045	0.040	16.859	0.486	0.486	0.000	0.000	0.000	0.000
56	A	65	PRO	0	0.017	-0.008	20.056	-0.237	-0.237	0.000	0.000	0.000	0.000
57	A	66	ARG	1	0.930	0.954	20.573	12.815	12.815	0.000	0.000	0.000	0.000
58	A	67	VAL	0	0.010	0.023	20.891	0.377	0.377	0.000	0.000	0.000	0.000
59	A	68	GLY	0	-0.015	-0.009	17.019	-0.171	-0.171	0.000	0.000	0.000	0.000
60	A	69	PHE	0	0.006	-0.011	10.639	0.255	0.255	0.000	0.000	0.000	0.000
61	A	70	PHE	0	0.014	0.007	15.854	0.801	0.801	0.000	0.000	0.000	0.000
62	A	71	VAL	0	0.046	0.034	15.949	-1.126	-1.126	0.000	0.000	0.000	0.000
63	A	72	THR	0	-0.097	-0.061	17.567	0.612	0.612	0.000	0.000	0.000	0.000
64	A	73	ASP	-1	-0.864	-0.931	19.610	-12.240	-12.240	0.000	0.000	0.000	0.000
65	A	74	VAL	0	-0.010	0.004	22.646	-0.442	-0.442	0.000	0.000	0.000	0.000
66	A	75	ASP	-1	-0.785	-0.897	25.101	-10.442	-10.442	0.000	0.000	0.000	0.000
67	A	76	GLU	-1	-0.728	-0.833	28.317	-8.831	-8.831	0.000	0.000	0.000	0.000
68	A	77	LYS	1	0.821	0.897	26.199	11.546	11.546	0.000	0.000	0.000	0.000
69	A	78	PHE	0	-0.011	-0.006	20.283	-0.156	-0.156	0.000	0.000	0.000	0.000
70	A	79	ILE	0	0.042	0.038	25.597	-0.305	-0.305	0.000	0.000	0.000	0.000
71	A	80	ARG	1	0.837	0.880	27.807	8.698	8.698	0.000	0.000	0.000	0.000
72	A	81	GLU	-1	-0.820	-0.892	25.729	-11.769	-11.769	0.000	0.000	0.000	0.000
73	A	82	THR	0	-0.042	-0.011	23.464	-0.414	-0.414	0.000	0.000	0.000	0.000
74	A	83	ILE	0	0.013	-0.002	25.570	-0.068	-0.068	0.000	0.000	0.000	0.000
75	A	84	GLU	-1	-0.939	-0.967	28.884	-9.358	-9.358	0.000	0.000	0.000	0.000
76	A	85	THR	0	-0.018	-0.024	23.812	-0.015	-0.015	0.000	0.000	0.000	0.000
77	A	86	ARG	1	0.798	0.898	26.056	10.779	10.779	0.000	0.000	0.000	0.000
78	A	87	ILE	0	-0.011	-0.008	27.763	0.182	0.182	0.000	0.000	0.000	0.000
79	A	88	MET	0	-0.022	-0.009	26.850	0.201	0.201	0.000	0.000	0.000	0.000
80	A	89	MET	0	-0.035	-0.013	22.449	0.013	0.013	0.000	0.000	0.000	0.000
81	A	90	GLU	-1	-0.695	-0.823	27.623	-10.528	-10.528	0.000	0.000	0.000	0.000
82	A	91	VAL	0	-0.002	0.001	29.731	0.249	0.249	0.000	0.000	0.000	0.000
83	A	92	PHE	0	0.008	0.021	29.618	0.168	0.168	0.000	0.000	0.000	0.000
84	A	93	CYS	0	-0.051	-0.019	28.440	0.030	0.030	0.000	0.000	0.000	0.000
85	A	94	LEU	0	0.017	-0.002	31.101	0.137	0.137	0.000	0.000	0.000	0.000
86	A	95	GLU	-1	-0.901	-0.949	33.829	-7.950	-7.950	0.000	0.000	0.000	0.000
87	A	96	ASN	0	-0.096	-0.060	33.367	0.271	0.271	0.000	0.000	0.000	0.000
88	A	97	TYR	0	-0.024	-0.003	30.458	-0.143	-0.143	0.000	0.000	0.000	0.000
89	A	98	PHE	0	0.028	0.041	34.392	-0.060	-0.060	0.000	0.000	0.000	0.000
90	A	99	ASP	-1	-0.852	-0.937	36.965	-7.780	-7.780	0.000	0.000	0.000	0.000
91	A	100	LYS	1	0.811	0.904	29.751	10.207	10.207	0.000	0.000	0.000	0.000
92	A	101	ILE	0	-0.018	0.003	31.956	-0.178	-0.178	0.000	0.000	0.000	0.000
93	A	102	ALA	0	0.030	0.014	34.288	-0.009	-0.009	0.000	0.000	0.000	0.000
94	A	103	GLY	0	-0.011	0.004	37.575	0.151	0.151	0.000	0.000	0.000	0.000
95	A	104	SER	0	-0.093	-0.053	32.456	-0.121	-0.121	0.000	0.000	0.000	0.000
96	A	105	GLU	-1	-0.908	-0.968	33.077	-8.672	-8.672	0.000	0.000	0.000	0.000
97	A	106	GLU	-1	-0.750	-0.852	27.396	-10.639	-10.639	0.000	0.000	0.000	0.000
98	A	107	LEU	0	0.004	0.014	31.723	0.001	0.001	0.000	0.000	0.000	0.000
99	A	108	LEU	0	-0.002	-0.002	34.251	0.179	0.179	0.000	0.000	0.000	0.000
100	A	109	GLU	-1	-0.876	-0.920	30.810	-9.422	-9.422	0.000	0.000	0.000	0.000
101	A	110	ILE	0	-0.020	-0.003	29.681	0.103	0.103	0.000	0.000	0.000	0.000
102	A	111	LYS	1	0.800	0.880	33.190	7.493	7.493	0.000	0.000	0.000	0.000
103	A	112	GLY	0	0.019	0.012	36.689	0.183	0.183	0.000	0.000	0.000	0.000
104	A	113	GLH	0	-0.086	-0.086	29.311	0.096	0.096	0.000	0.000	0.000	0.000
105	A	114	ILE	0	0.024	0.017	34.378	0.080	0.080	0.000	0.000	0.000	0.000
106	A	115	ASP	-1	-0.795	-0.868	36.535	-7.127	-7.127	0.000	0.000	0.000	0.000
107	A	116	ASP	-1	-0.845	-0.899	36.342	-7.617	-7.617	0.000	0.000	0.000	0.000
108	A	117	VAL	0	0.013	0.009	34.003	0.151	0.151	0.000	0.000	0.000	0.000
109	A	118	GLU	-1	-0.899	-0.953	37.229	-7.234	-7.234	0.000	0.000	0.000	0.000
110	A	119	LYS	1	0.746	0.876	39.275	7.592	7.592	0.000	0.000	0.000	0.000
111	A	120	SER	0	-0.087	-0.069	37.201	0.075	0.075	0.000	0.000	0.000	0.000
112	A	121	ALA	0	-0.005	0.009	37.720	-0.031	-0.031	0.000	0.000	0.000	0.000
113	A	122	LYS	1	0.924	0.989	31.966	8.525	8.525	0.000	0.000	0.000	0.000
114	A	123	ARG	1	0.847	0.908	28.769	9.560	9.560	0.000	0.000	0.000	0.000
115	A	124	GLU	-1	-0.842	-0.946	27.823	-9.327	-9.327	0.000	0.000	0.000	0.000
116	A	125	ILE	0	0.004	0.007	28.216	-0.260	-0.260	0.000	0.000	0.000	0.000
117	A	126	PHE	0	0.005	0.008	30.318	-0.069	-0.069	0.000	0.000	0.000	0.000
118	A	127	ASP	-1	-0.776	-0.867	25.959	-10.443	-10.443	0.000	0.000	0.000	0.000
119	A	128	ASP	-1	-0.802	-0.860	25.670	-10.987	-10.987	0.000	0.000	0.000	0.000
120	A	129	SER	0	-0.012	-0.015	26.871	-0.031	-0.031	0.000	0.000	0.000	0.000
121	A	130	ASP	-1	-0.820	-0.936	27.939	-10.151	-10.151	0.000	0.000	0.000	0.000
122	A	131	GLU	-1	-0.832	-0.909	20.664	-13.578	-13.578	0.000	0.000	0.000	0.000
123	A	132	ARG	1	0.775	0.859	25.233	10.077	10.077	0.000	0.000	0.000	0.000
124	A	133	LEU	0	-0.023	-0.005	26.779	0.024	0.024	0.000	0.000	0.000	0.000
125	A	134	HIS	1	0.744	0.852	27.006	10.020	10.020	0.000	0.000	0.000	0.000
126	A	135	LYS	1	0.820	0.894	18.884	14.373	14.373	0.000	0.000	0.000	0.000
127	A	136	LEU	0	-0.043	-0.004	24.906	-0.208	-0.208	0.000	0.000	0.000	0.000
128	A	137	PHE	0	0.023	-0.010	27.768	0.051	0.051	0.000	0.000	0.000	0.000
129	A	138	ILE	0	0.027	0.012	23.585	0.059	0.059	0.000	0.000	0.000	0.000
130	A	139	ARG	1	0.855	0.915	23.579	11.629	11.629	0.000	0.000	0.000	0.000
131	A	140	ALA	0	0.003	0.009	25.475	-0.010	-0.010	0.000	0.000	0.000	0.000
132	A	141	SER	0	-0.012	-0.032	26.214	0.119	0.119	0.000	0.000	0.000	0.000
133	A	142	GLY	0	-0.049	-0.010	25.552	0.215	0.215	0.000	0.000	0.000	0.000
134	A	143	ASN	0	0.009	0.000	23.779	-0.657	-0.657	0.000	0.000	0.000	0.000
135	A	144	GLU	-1	-0.831	-0.937	18.937	-14.647	-14.647	0.000	0.000	0.000	0.000
136	A	145	LEU	0	-0.038	0.016	18.933	-0.863	-0.863	0.000	0.000	0.000	0.000
137	A	146	ILE	0	0.019	0.002	20.186	-0.300	-0.300	0.000	0.000	0.000	0.000
138	A	147	ILE	0	0.039	0.022	19.318	-0.035	-0.035	0.000	0.000	0.000	0.000
139	A	148	SER	0	-0.051	-0.046	15.503	-0.420	-0.420	0.000	0.000	0.000	0.000
140	A	149	LEU	0	-0.057	-0.029	16.440	-0.761	-0.761	0.000	0.000	0.000	0.000
141	A	150	TYR	0	-0.001	-0.033	18.830	-0.132	-0.132	0.000	0.000	0.000	0.000
142	A	151	GLU	-1	-0.833	-0.905	15.996	-15.176	-15.176	0.000	0.000	0.000	0.000
143	A	152	LYS	1	0.877	0.927	11.253	22.990	22.990	0.000	0.000	0.000	0.000
144	A	153	ILE	0	-0.034	-0.017	16.534	0.267	0.267	0.000	0.000	0.000	0.000
145	A	154	TRP	0	0.018	-0.007	19.130	0.624	0.624	0.000	0.000	0.000	0.000
146	A	155	ASP	-1	-0.792	-0.886	14.592	-18.411	-18.411	0.000	0.000	0.000	0.000
147	A	156	ARG	1	0.811	0.899	17.659	13.748	13.748	0.000	0.000	0.000	0.000
148	A	157	ILE	0	0.004	0.001	20.395	0.615	0.615	0.000	0.000	0.000	0.000
149	A	158	ASP	-1	-0.773	-0.861	19.975	-12.331	-12.331	0.000	0.000	0.000	0.000
150	A	159	LEU	0	-0.066	-0.018	18.320	0.221	0.221	0.000	0.000	0.000	0.000
151	A	160	VAL	0	-0.011	-0.022	21.223	0.358	0.358	0.000	0.000	0.000	0.000
152	A	161	ARG	1	0.814	0.879	22.572	12.350	12.350	0.000	0.000	0.000	0.000
153	A	162	HIS	0	-0.024	-0.014	25.235	0.326	0.326	0.000	0.000	0.000	0.000
154	A	163	LEU	0	0.023	0.025	27.596	0.301	0.301	0.000	0.000	0.000	0.000
155	A	164	ASN	0	-0.013	0.008	28.523	0.655	0.655	0.000	0.000	0.000	0.000
156	A	165	GLU	-1	-0.877	-0.939	30.809	-8.411	-8.411	0.000	0.000	0.000	0.000
157	A	166	ARG	1	0.824	0.883	33.683	8.358	8.358	0.000	0.000	0.000	0.000
158	A	167	TYR	0	-0.049	-0.052	32.761	0.130	0.130	0.000	0.000	0.000	0.000
159	A	168	VAL	0	0.043	0.017	34.564	0.031	0.031	0.000	0.000	0.000	0.000
160	A	169	VAL	0	-0.037	-0.021	37.965	0.157	0.157	0.000	0.000	0.000	0.000
161	A	170	SER	0	-0.004	-0.005	33.483	0.085	0.085	0.000	0.000	0.000	0.000
162	A	171	ASN	0	-0.023	-0.019	35.933	-0.275	-0.275	0.000	0.000	0.000	0.000
163	A	172	ARG	1	0.979	0.997	36.811	7.100	7.100	0.000	0.000	0.000	0.000
164	A	173	GLU	-1	-0.772	-0.837	36.916	-8.014	-8.014	0.000	0.000	0.000	0.000
165	A	174	HIS	0	0.059	0.031	31.513	-0.111	-0.111	0.000	0.000	0.000	0.000
166	A	175	LYS	1	0.851	0.942	36.585	7.049	7.049	0.000	0.000	0.000	0.000
167	A	176	GLU	-1	-0.788	-0.883	39.728	-6.853	-6.853	0.000	0.000	0.000	0.000
168	A	177	LEU	0	-0.059	-0.020	34.519	0.016	0.016	0.000	0.000	0.000	0.000
169	A	178	ILE	0	0.021	-0.002	34.828	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	179	GLU	-1	-0.840	-0.918	38.630	-6.991	-6.991	0.000	0.000	0.000	0.000
171	A	180	ARG	1	0.782	0.889	41.552	7.214	7.214	0.000	0.000	0.000	0.000
172	A	181	ILE	0	-0.018	-0.013	35.999	0.052	0.052	0.000	0.000	0.000	0.000
173	A	182	ILE	0	-0.024	-0.015	39.435	0.057	0.057	0.000	0.000	0.000	0.000
174	A	183	SER	0	-0.077	-0.041	42.162	0.174	0.174	0.000	0.000	0.000	0.000
175	A	184	GLY	0	-0.017	-0.005	43.523	0.144	0.144	0.000	0.000	0.000	0.000
176	A	185	ASP	-1	-0.862	-0.932	44.178	-6.946	-6.946	0.000	0.000	0.000	0.000
177	A	186	LYS	1	0.809	0.882	39.786	7.505	7.505	0.000	0.000	0.000	0.000
178	A	187	GLU	-1	-0.844	-0.917	40.759	-7.529	-7.529	0.000	0.000	0.000	0.000
179	A	188	GLY	0	0.085	0.042	42.064	-0.118	-0.118	0.000	0.000	0.000	0.000
180	A	189	ALA	0	-0.013	0.002	38.750	-0.092	-0.092	0.000	0.000	0.000	0.000
181	A	190	ILE	0	0.013	0.001	36.924	-0.219	-0.219	0.000	0.000	0.000	0.000
182	A	191	GLU	-1	-0.987	-0.991	38.062	-7.219	-7.219	0.000	0.000	0.000	0.000
183	A	192	LYS	1	0.874	0.934	39.229	7.248	7.248	0.000	0.000	0.000	0.000
184	A	193	LEU	0	-0.042	-0.013	31.962	-0.118	-0.118	0.000	0.000	0.000	0.000
185	A	194	LYS	1	0.938	0.968	35.162	7.822	7.822	0.000	0.000	0.000	0.000
186	A	195	GLU	-1	-0.845	-0.918	36.754	-7.354	-7.354	0.000	0.000	0.000	0.000
187	A	196	HIS	1	0.804	0.904	31.457	8.964	8.964	0.000	0.000	0.000	0.000
188	A	197	LEU	0	0.006	0.004	30.228	-0.107	-0.107	0.000	0.000	0.000	0.000
189	A	198	LYS	1	0.883	0.923	33.439	8.584	8.584	0.000	0.000	0.000	0.000
190	A	199	ASN	0	-0.045	-0.039	36.063	0.092	0.092	0.000	0.000	0.000	0.000
191	A	200	VAL	0	-0.008	-0.006	30.234	0.026	0.026	0.000	0.000	0.000	0.000
192	A	201	GLU	-1	-0.837	-0.874	32.195	-9.083	-9.083	0.000	0.000	0.000	0.000
193	A	202	ALA	0	-0.007	-0.005	33.296	-0.042	-0.042	0.000	0.000	0.000	0.000
194	A	203	GLU	-1	-0.818	-0.888	34.486	-8.045	-8.045	0.000	0.000	0.000	0.000
195	A	204	THR	0	-0.024	-0.032	28.698	-0.094	-0.094	0.000	0.000	0.000	0.000
196	A	205	ILE	0	-0.033	-0.014	31.864	-0.132	-0.132	0.000	0.000	0.000	0.000
197	A	206	LYS	1	0.790	0.871	33.549	7.994	7.994	0.000	0.000	0.000	0.000
198	A	207	ASN	0	0.021	0.004	33.077	0.307	0.307	0.000	0.000	0.000	0.000
199	A	208	LEU	0	-0.028	0.009	29.067	-0.086	-0.086	0.000	0.000	0.000	0.000
200	A	209	TYR	0	-0.076	-0.056	32.196	-0.063	-0.063	0.000	0.000	0.000	0.000
201	A	210	THR	0	-0.098	-0.040	34.255	0.405	0.405	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:ARG)