FMO DATABASE

FMODB ID: R8RY8

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2406684.290518
FMO2-HF: Nuclear repulsion	2325080.912352
FMO2-HF: Total energy	-81603.378166
FMO2-MP2: Total energy	-81844.525962

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.
-73.224	-63.699	9.553	-7.431	-11.646	-0.061

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 : 0.965 / q_NPA : 0.970

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	0.987	1.011	3.743	24.413	26.524	-0.014	-0.975	-1.122	0.004
4	A	13	VAL	0	0.019	0.009	2.028	0.244	-0.034	2.825	-0.694	-1.853	-0.004
5	A	14	TYR	0	-0.030	-0.041	3.874	1.632	2.128	0.001	-0.165	-0.332	0.000
6	A	15	ASN	0	0.018	-0.018	5.579	2.303	2.303	0.000	0.000	0.000	0.000
7	A	16	LEU	0	0.021	0.022	7.721	1.459	1.459	0.000	0.000	0.000	0.000
8	A	17	LEU	0	-0.008	-0.016	6.673	1.242	1.242	0.000	0.000	0.000	0.000
9	A	18	LYS	1	0.799	0.884	9.563	23.864	23.864	0.000	0.000	0.000	0.000
10	A	19	GLU	-1	-0.935	-0.953	11.545	-15.995	-15.995	0.000	0.000	0.000	0.000
11	A	20	MET	0	-0.032	-0.013	12.797	0.449	0.449	0.000	0.000	0.000	0.000
12	A	21	ILE	0	-0.015	-0.004	12.858	0.802	0.802	0.000	0.000	0.000	0.000
13	A	22	LEU	0	-0.025	-0.007	15.433	0.773	0.773	0.000	0.000	0.000	0.000
14	A	23	ASN	0	-0.013	-0.002	17.369	0.698	0.698	0.000	0.000	0.000	0.000
15	A	24	HIS	0	-0.032	-0.008	18.846	0.457	0.457	0.000	0.000	0.000	0.000
16	A	25	GLU	-1	-0.911	-0.958	16.993	-14.246	-14.246	0.000	0.000	0.000	0.000
17	A	26	LEU	0	-0.133	-0.070	13.193	-0.043	-0.043	0.000	0.000	0.000	0.000
18	A	27	LYS	1	0.940	0.969	17.678	11.602	11.602	0.000	0.000	0.000	0.000
19	A	28	LEU	0	0.059	0.013	20.085	-0.469	-0.469	0.000	0.000	0.000	0.000
20	A	29	GLY	0	0.056	0.030	21.041	0.445	0.445	0.000	0.000	0.000	0.000
21	A	30	GLU	-1	-0.936	-0.949	18.985	-13.657	-13.657	0.000	0.000	0.000	0.000
22	A	31	LYS	1	0.885	0.940	18.333	13.819	13.819	0.000	0.000	0.000	0.000
23	A	32	LEU	0	0.046	0.034	13.068	-0.276	-0.276	0.000	0.000	0.000	0.000
24	A	33	ASN	0	-0.013	-0.025	15.391	-0.572	-0.572	0.000	0.000	0.000	0.000
25	A	34	VAL	0	0.004	-0.009	9.804	-0.165	-0.165	0.000	0.000	0.000	0.000
26	A	35	ARG	1	0.961	0.966	11.865	17.077	17.077	0.000	0.000	0.000	0.000
27	A	36	GLU	-1	-0.910	-0.945	14.255	-14.299	-14.299	0.000	0.000	0.000	0.000
28	A	37	LEU	0	0.029	0.012	10.862	0.092	0.092	0.000	0.000	0.000	0.000
29	A	38	SER	0	-0.105	-0.088	10.008	-0.134	-0.134	0.000	0.000	0.000	0.000
30	A	39	GLU	-1	-0.904	-0.970	11.038	-15.964	-15.964	0.000	0.000	0.000	0.000
31	A	40	LYS	1	0.892	0.961	13.962	15.820	15.820	0.000	0.000	0.000	0.000
32	A	41	LEU	0	-0.030	-0.028	8.972	0.134	0.134	0.000	0.000	0.000	0.000
33	A	42	GLY	0	0.017	0.038	10.509	-0.207	-0.207	0.000	0.000	0.000	0.000
34	A	43	ILE	0	-0.046	-0.016	4.966	-1.365	-1.365	0.000	0.000	0.000	0.000
35	A	44	SER	0	0.019	0.057	7.351	-0.259	-0.259	0.000	0.000	0.000	0.000
36	A	45	PHE	0	0.065	0.000	7.353	-1.945	-1.945	0.000	0.000	0.000	0.000
37	A	46	THR	0	0.019	0.008	4.603	1.646	1.731	-0.001	-0.008	-0.076	0.000
38	A	47	PRO	0	0.010	0.019	2.501	-5.907	-4.167	0.993	-0.868	-1.864	-0.001
39	A	48	VAL	0	0.053	0.032	3.387	-2.913	-1.998	0.020	-0.364	-0.571	-0.005
40	A	49	ARG	1	0.958	0.980	6.029	29.955	29.955	0.000	0.000	0.000	0.000
41	A	50	ASP	-1	-0.901	-0.970	2.299	-77.132	-73.019	5.731	-4.309	-5.535	-0.055
42	A	51	ALA	0	0.000	0.000	3.825	0.800	1.020	0.000	-0.040	-0.181	0.000
43	A	52	LEU	0	0.035	0.023	5.310	3.050	3.062	-0.001	-0.001	-0.009	0.000
44	A	53	LEU	0	-0.025	-0.014	6.935	2.390	2.390	0.000	0.000	0.000	0.000
45	A	54	GLN	0	-0.030	-0.011	4.766	4.034	4.145	-0.001	-0.007	-0.103	0.000
46	A	55	LEU	0	0.073	0.034	7.732	2.339	2.339	0.000	0.000	0.000	0.000
47	A	56	ALA	0	-0.054	-0.031	10.781	1.987	1.987	0.000	0.000	0.000	0.000
48	A	57	THR	0	-0.139	-0.064	10.067	1.445	1.445	0.000	0.000	0.000	0.000
49	A	58	GLU	-1	-0.826	-0.886	10.603	-24.470	-24.470	0.000	0.000	0.000	0.000
50	A	59	GLY	0	-0.025	0.005	14.085	1.196	1.196	0.000	0.000	0.000	0.000
51	A	60	LEU	0	0.036	0.012	13.602	0.902	0.902	0.000	0.000	0.000	0.000
52	A	61	VAL	0	-0.016	0.003	12.183	0.485	0.485	0.000	0.000	0.000	0.000
53	A	62	LYS	1	0.932	0.973	15.251	14.238	14.238	0.000	0.000	0.000	0.000
54	A	63	VAL	0	0.034	0.007	13.598	-0.361	-0.361	0.000	0.000	0.000	0.000
55	A	64	VAL	0	-0.018	0.003	16.880	0.596	0.596	0.000	0.000	0.000	0.000
56	A	65	PRO	0	0.028	-0.011	20.151	-0.120	-0.120	0.000	0.000	0.000	0.000
57	A	66	ARG	1	0.928	0.963	20.772	12.177	12.177	0.000	0.000	0.000	0.000
58	A	67	VAL	0	0.006	0.012	20.866	0.402	0.402	0.000	0.000	0.000	0.000
59	A	68	GLY	0	-0.035	-0.026	17.276	-0.207	-0.207	0.000	0.000	0.000	0.000
60	A	69	PHE	0	-0.003	0.005	11.180	-0.088	-0.088	0.000	0.000	0.000	0.000
61	A	70	PHE	0	0.006	0.002	15.930	0.610	0.610	0.000	0.000	0.000	0.000
62	A	71	VAL	0	0.022	0.024	15.847	-1.009	-1.009	0.000	0.000	0.000	0.000
63	A	72	THR	0	-0.098	-0.054	17.509	0.690	0.690	0.000	0.000	0.000	0.000
64	A	73	ASP	-1	-0.849	-0.919	19.772	-11.814	-11.814	0.000	0.000	0.000	0.000
65	A	74	VAL	0	-0.026	-0.015	23.015	-0.389	-0.389	0.000	0.000	0.000	0.000
66	A	75	ASP	-1	-0.851	-0.930	25.292	-10.596	-10.596	0.000	0.000	0.000	0.000
67	A	76	GLU	-1	-0.759	-0.871	28.664	-8.864	-8.864	0.000	0.000	0.000	0.000
68	A	77	LYS	1	0.851	0.923	26.852	11.091	11.091	0.000	0.000	0.000	0.000
69	A	78	PHE	0	0.014	0.016	21.002	-0.187	-0.187	0.000	0.000	0.000	0.000
70	A	79	ILE	0	0.038	0.013	26.274	-0.263	-0.263	0.000	0.000	0.000	0.000
71	A	80	ARG	1	0.852	0.898	28.185	8.814	8.814	0.000	0.000	0.000	0.000
72	A	81	GLU	-1	-0.846	-0.905	26.290	-11.388	-11.388	0.000	0.000	0.000	0.000
73	A	82	THR	0	-0.031	-0.004	23.934	-0.407	-0.407	0.000	0.000	0.000	0.000
74	A	83	ILE	0	0.012	0.008	25.970	-0.107	-0.107	0.000	0.000	0.000	0.000
75	A	84	GLU	-1	-0.941	-0.968	29.213	-9.624	-9.624	0.000	0.000	0.000	0.000
76	A	85	THR	0	-0.013	-0.015	24.054	-0.008	-0.008	0.000	0.000	0.000	0.000
77	A	86	ARG	1	0.869	0.935	26.016	10.954	10.954	0.000	0.000	0.000	0.000
78	A	87	ILE	0	-0.010	-0.004	27.778	0.196	0.196	0.000	0.000	0.000	0.000
79	A	88	MET	0	-0.021	0.000	26.536	0.194	0.194	0.000	0.000	0.000	0.000
80	A	89	MET	0	-0.035	-0.019	22.400	0.002	0.002	0.000	0.000	0.000	0.000
81	A	90	GLU	-1	-0.715	-0.828	27.939	-10.644	-10.644	0.000	0.000	0.000	0.000
82	A	91	VAL	0	-0.002	-0.003	29.730	0.251	0.251	0.000	0.000	0.000	0.000
83	A	92	PHE	0	0.015	0.033	29.292	0.167	0.167	0.000	0.000	0.000	0.000
84	A	93	CYS	0	-0.055	-0.020	27.888	0.021	0.021	0.000	0.000	0.000	0.000
85	A	94	LEU	0	0.025	0.004	30.636	0.150	0.150	0.000	0.000	0.000	0.000
86	A	95	GLU	-1	-0.950	-0.976	33.632	-8.091	-8.091	0.000	0.000	0.000	0.000
87	A	96	ASN	0	-0.077	-0.062	32.571	0.382	0.382	0.000	0.000	0.000	0.000
88	A	97	TYR	0	-0.034	-0.001	29.801	-0.088	-0.088	0.000	0.000	0.000	0.000
89	A	98	PHE	0	0.020	0.022	33.448	-0.080	-0.080	0.000	0.000	0.000	0.000
90	A	99	ASP	-1	-0.841	-0.930	36.326	-7.837	-7.837	0.000	0.000	0.000	0.000
91	A	100	LYS	1	0.838	0.931	28.379	10.505	10.505	0.000	0.000	0.000	0.000
92	A	101	ILE	0	-0.024	-0.010	31.563	-0.115	-0.115	0.000	0.000	0.000	0.000
93	A	102	ALA	0	0.016	0.008	33.903	-0.014	-0.014	0.000	0.000	0.000	0.000
94	A	103	GLY	0	-0.020	0.000	36.929	0.149	0.149	0.000	0.000	0.000	0.000
95	A	104	SER	0	-0.096	-0.049	32.334	-0.095	-0.095	0.000	0.000	0.000	0.000
96	A	105	GLU	-1	-0.928	-0.976	32.927	-9.044	-9.044	0.000	0.000	0.000	0.000
97	A	106	GLU	-1	-0.789	-0.888	27.881	-10.676	-10.676	0.000	0.000	0.000	0.000
98	A	107	LEU	0	-0.005	0.002	31.849	0.009	0.009	0.000	0.000	0.000	0.000
99	A	108	LEU	0	-0.021	-0.022	34.198	0.187	0.187	0.000	0.000	0.000	0.000
100	A	109	GLU	-1	-0.910	-0.950	31.250	-9.556	-9.556	0.000	0.000	0.000	0.000
101	A	110	ILE	0	-0.013	-0.009	29.680	0.079	0.079	0.000	0.000	0.000	0.000
102	A	111	LYS	1	0.955	0.981	33.368	7.622	7.622	0.000	0.000	0.000	0.000
103	A	112	GLY	0	0.004	0.006	36.753	0.177	0.177	0.000	0.000	0.000	0.000
104	A	113	GLH	0	-0.077	-0.097	29.432	0.124	0.124	0.000	0.000	0.000	0.000
105	A	114	ILE	0	0.014	0.005	34.307	0.066	0.066	0.000	0.000	0.000	0.000
106	A	115	ASP	-1	-0.896	-0.948	36.491	-7.336	-7.336	0.000	0.000	0.000	0.000
107	A	116	ASP	-1	-0.977	-0.983	36.357	-7.918	-7.918	0.000	0.000	0.000	0.000
108	A	117	VAL	0	-0.030	-0.016	34.162	0.094	0.094	0.000	0.000	0.000	0.000
109	A	118	GLU	-1	-0.933	-0.968	37.259	-7.309	-7.309	0.000	0.000	0.000	0.000
110	A	119	LYS	1	0.912	0.971	40.644	7.403	7.403	0.000	0.000	0.000	0.000
111	A	120	SER	0	-0.098	-0.059	37.429	0.061	0.061	0.000	0.000	0.000	0.000
112	A	121	ALA	0	0.021	0.015	37.484	0.014	0.014	0.000	0.000	0.000	0.000
113	A	122	LYS	1	0.922	1.002	32.640	8.562	8.562	0.000	0.000	0.000	0.000
114	A	123	ARG	1	0.872	0.931	28.728	9.742	9.742	0.000	0.000	0.000	0.000
115	A	124	GLU	-1	-0.863	-0.953	28.024	-9.486	-9.486	0.000	0.000	0.000	0.000
116	A	125	ILE	0	-0.011	-0.007	28.359	-0.276	-0.276	0.000	0.000	0.000	0.000
117	A	126	PHE	0	0.016	0.030	30.432	-0.040	-0.040	0.000	0.000	0.000	0.000
118	A	127	ASP	-1	-0.826	-0.920	25.942	-10.656	-10.656	0.000	0.000	0.000	0.000
119	A	128	ASP	-1	-0.821	-0.858	25.853	-11.278	-11.278	0.000	0.000	0.000	0.000
120	A	129	SER	0	-0.005	-0.015	26.990	-0.035	-0.035	0.000	0.000	0.000	0.000
121	A	130	ASP	-1	-0.938	-0.980	28.148	-10.419	-10.419	0.000	0.000	0.000	0.000
122	A	131	GLU	-1	-0.832	-0.917	20.623	-13.919	-13.919	0.000	0.000	0.000	0.000
123	A	132	ARG	1	0.799	0.889	25.356	10.350	10.350	0.000	0.000	0.000	0.000
124	A	133	LEU	0	-0.025	0.002	26.699	0.017	0.017	0.000	0.000	0.000	0.000
125	A	134	HIS	1	0.745	0.831	26.803	10.302	10.302	0.000	0.000	0.000	0.000
126	A	135	LYS	1	0.846	0.912	18.932	14.838	14.838	0.000	0.000	0.000	0.000
127	A	136	LEU	0	-0.020	0.017	24.972	-0.272	-0.272	0.000	0.000	0.000	0.000
128	A	137	PHE	0	0.018	-0.010	27.685	0.046	0.046	0.000	0.000	0.000	0.000
129	A	138	ILE	0	0.025	0.004	23.293	0.038	0.038	0.000	0.000	0.000	0.000
130	A	139	ARG	1	0.975	0.995	23.071	12.324	12.324	0.000	0.000	0.000	0.000
131	A	140	ALA	0	-0.020	-0.004	24.950	-0.014	-0.014	0.000	0.000	0.000	0.000
132	A	141	SER	0	-0.001	-0.029	25.373	0.137	0.137	0.000	0.000	0.000	0.000
133	A	142	GLY	0	-0.054	-0.020	24.415	0.166	0.166	0.000	0.000	0.000	0.000
134	A	143	ASN	0	0.002	0.013	22.272	-0.866	-0.866	0.000	0.000	0.000	0.000
135	A	144	GLU	-1	-0.843	-0.947	17.558	-15.693	-15.693	0.000	0.000	0.000	0.000
136	A	145	LEU	0	-0.041	0.006	17.803	-0.814	-0.814	0.000	0.000	0.000	0.000
137	A	146	ILE	0	0.021	-0.008	19.054	-0.444	-0.444	0.000	0.000	0.000	0.000
138	A	147	ILE	0	0.049	0.023	18.506	-0.033	-0.033	0.000	0.000	0.000	0.000
139	A	148	SER	0	-0.053	-0.024	14.855	-0.654	-0.654	0.000	0.000	0.000	0.000
140	A	149	LEU	0	-0.054	-0.033	16.549	-0.606	-0.606	0.000	0.000	0.000	0.000
141	A	150	TYR	0	-0.006	-0.038	18.554	-0.022	-0.022	0.000	0.000	0.000	0.000
142	A	151	GLU	-1	-0.907	-0.946	15.704	-16.368	-16.368	0.000	0.000	0.000	0.000
143	A	152	LYS	1	0.958	0.978	12.326	22.329	22.329	0.000	0.000	0.000	0.000
144	A	153	ILE	0	-0.039	-0.017	16.740	0.391	0.391	0.000	0.000	0.000	0.000
145	A	154	TRP	0	0.011	-0.008	19.599	0.735	0.735	0.000	0.000	0.000	0.000
146	A	155	ASP	-1	-0.750	-0.861	14.709	-18.676	-18.676	0.000	0.000	0.000	0.000
147	A	156	ARG	1	0.815	0.897	18.161	14.090	14.090	0.000	0.000	0.000	0.000
148	A	157	ILE	0	-0.019	-0.008	20.762	0.629	0.629	0.000	0.000	0.000	0.000
149	A	158	ASP	-1	-0.826	-0.918	19.753	-13.292	-13.292	0.000	0.000	0.000	0.000
150	A	159	LEU	0	-0.059	-0.015	18.474	0.244	0.244	0.000	0.000	0.000	0.000
151	A	160	VAL	0	-0.013	-0.019	21.238	0.372	0.372	0.000	0.000	0.000	0.000
152	A	161	ARG	1	0.927	0.968	22.375	12.721	12.721	0.000	0.000	0.000	0.000
153	A	162	HIS	0	-0.027	-0.019	24.938	0.230	0.230	0.000	0.000	0.000	0.000
154	A	163	LEU	0	-0.003	0.007	27.598	0.314	0.314	0.000	0.000	0.000	0.000
155	A	164	ASN	0	-0.006	0.015	28.824	0.623	0.623	0.000	0.000	0.000	0.000
156	A	165	GLU	-1	-0.850	-0.931	31.021	-8.662	-8.662	0.000	0.000	0.000	0.000
157	A	166	ARG	1	0.797	0.879	33.733	8.457	8.457	0.000	0.000	0.000	0.000
158	A	167	TYR	0	-0.033	-0.065	32.803	0.154	0.154	0.000	0.000	0.000	0.000
159	A	168	VAL	0	0.067	0.043	34.703	0.047	0.047	0.000	0.000	0.000	0.000
160	A	169	VAL	0	-0.038	-0.029	38.123	0.140	0.140	0.000	0.000	0.000	0.000
161	A	170	SER	0	-0.002	-0.004	33.929	0.083	0.083	0.000	0.000	0.000	0.000
162	A	171	ASN	0	-0.006	-0.001	35.806	-0.287	-0.287	0.000	0.000	0.000	0.000
163	A	172	ARG	1	0.978	0.997	36.783	7.194	7.194	0.000	0.000	0.000	0.000
164	A	173	GLU	-1	-0.787	-0.853	37.365	-8.074	-8.074	0.000	0.000	0.000	0.000
165	A	174	HIS	0	0.012	0.014	31.602	-0.089	-0.089	0.000	0.000	0.000	0.000
166	A	175	LYS	1	0.940	0.982	36.599	7.070	7.070	0.000	0.000	0.000	0.000
167	A	176	GLU	-1	-0.814	-0.906	39.502	-6.978	-6.978	0.000	0.000	0.000	0.000
168	A	177	LEU	0	-0.076	-0.037	34.660	0.029	0.029	0.000	0.000	0.000	0.000
169	A	178	ILE	0	0.025	0.001	35.024	0.011	0.011	0.000	0.000	0.000	0.000
170	A	179	GLU	-1	-0.915	-0.951	38.568	-6.988	-6.988	0.000	0.000	0.000	0.000
171	A	180	ARG	1	0.810	0.895	41.269	7.235	7.235	0.000	0.000	0.000	0.000
172	A	181	ILE	0	-0.004	0.005	35.762	0.035	0.035	0.000	0.000	0.000	0.000
173	A	182	ILE	0	-0.038	-0.026	39.774	0.059	0.059	0.000	0.000	0.000	0.000
174	A	183	SER	0	-0.051	-0.019	41.906	0.165	0.165	0.000	0.000	0.000	0.000
175	A	184	GLY	0	-0.035	-0.013	43.257	0.139	0.139	0.000	0.000	0.000	0.000
176	A	185	ASP	-1	-0.899	-0.945	44.017	-6.923	-6.923	0.000	0.000	0.000	0.000
177	A	186	LYS	1	0.943	0.979	38.979	7.764	7.764	0.000	0.000	0.000	0.000
178	A	187	GLU	-1	-0.898	-0.966	41.062	-7.561	-7.561	0.000	0.000	0.000	0.000
179	A	188	GLY	0	0.069	0.047	42.575	-0.062	-0.062	0.000	0.000	0.000	0.000
180	A	189	ALA	0	-0.035	-0.020	38.657	-0.087	-0.087	0.000	0.000	0.000	0.000
181	A	190	ILE	0	0.013	0.007	37.265	-0.219	-0.219	0.000	0.000	0.000	0.000
182	A	191	GLU	-1	-0.988	-0.993	38.393	-7.203	-7.203	0.000	0.000	0.000	0.000
183	A	192	LYS	1	0.978	1.000	39.342	7.301	7.301	0.000	0.000	0.000	0.000
184	A	193	LEU	0	-0.003	0.005	32.219	-0.097	-0.097	0.000	0.000	0.000	0.000
185	A	194	LYS	1	0.936	0.951	35.350	8.043	8.043	0.000	0.000	0.000	0.000
186	A	195	GLU	-1	-0.955	-0.966	36.827	-7.408	-7.408	0.000	0.000	0.000	0.000
187	A	196	HIS	1	0.862	0.926	31.874	9.015	9.015	0.000	0.000	0.000	0.000
188	A	197	LEU	0	-0.001	-0.005	30.384	-0.087	-0.087	0.000	0.000	0.000	0.000
189	A	198	LYS	1	0.983	0.986	33.677	8.145	8.145	0.000	0.000	0.000	0.000
190	A	199	ASN	0	-0.042	-0.022	36.233	0.091	0.091	0.000	0.000	0.000	0.000
191	A	200	VAL	0	-0.035	-0.023	30.652	0.018	0.018	0.000	0.000	0.000	0.000
192	A	201	GLU	-1	-0.882	-0.919	32.355	-9.249	-9.249	0.000	0.000	0.000	0.000
193	A	202	ALA	0	-0.021	-0.010	33.378	-0.012	-0.012	0.000	0.000	0.000	0.000
194	A	203	GLU	-1	-0.917	-0.961	34.455	-8.214	-8.214	0.000	0.000	0.000	0.000
195	A	204	THR	0	-0.009	-0.025	29.301	-0.094	-0.094	0.000	0.000	0.000	0.000
196	A	205	ILE	0	-0.055	-0.036	32.297	-0.093	-0.093	0.000	0.000	0.000	0.000
197	A	206	LYS	1	0.931	0.972	33.776	7.525	7.525	0.000	0.000	0.000	0.000
198	A	207	ASN	0	0.045	0.007	33.261	0.277	0.277	0.000	0.000	0.000	0.000
199	A	208	LEU	0	-0.057	-0.002	29.395	-0.105	-0.105	0.000	0.000	0.000	0.000
200	A	209	TYR	0	-0.145	-0.074	32.458	-0.085	-0.085	0.000	0.000	0.000	0.000
201	A	210	THR	0	-0.033	-0.009	33.980	0.293	0.293	0.000	0.000	0.000	0.000

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