FMO DATABASE

FMODB ID: LJ199

Calculation Name: 1OY5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1OY5

Chain ID: A

ChEMBL ID:

UniProt ID: O67463

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	218
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2389983.138287
FMO2-HF: Nuclear repulsion	2303124.802234
FMO2-HF: Total energy	-86858.336053
FMO2-MP2: Total energy	-87114.490723

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:4:ASN)

Summations of interaction energy for fragment #1(A:4: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.
-5.957	-5.652	0.061	0.494	-0.861	0

Interaction energy analysis for fragmet #1(A:4:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.058 / q_NPA : -0.055

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].
3	A	6	LEU	0	0.028	0.004	3.324	1.117	0.903	0.059	0.594	-0.440
4	A	7	ARG	1	0.861	0.899	4.214	4.298	4.442	-0.001	-0.011	-0.131
5	A	8	PHE	0	0.005	-0.014	9.095	0.330	0.330	0.000	0.000	0.000
6	A	9	PHE	0	0.010	0.009	10.830	-0.070	-0.070	0.000	0.000	0.000
7	A	10	VAL	0	-0.002	-0.008	15.430	0.085	0.085	0.000	0.000	0.000
8	A	11	LEU	0	0.030	0.024	18.756	0.015	0.015	0.000	0.000	0.000
9	A	12	THR	0	0.023	-0.027	21.860	0.038	0.038	0.000	0.000	0.000
10	A	13	ILE	0	0.054	0.041	24.571	-0.013	-0.013	0.000	0.000	0.000
11	A	14	PHE	0	-0.046	-0.027	26.195	0.020	0.020	0.000	0.000	0.000
12	A	15	PRO	0	0.047	0.024	21.995	-0.021	-0.021	0.000	0.000	0.000
13	A	16	HIS	0	0.038	-0.002	22.197	-0.039	-0.039	0.000	0.000	0.000
14	A	17	ILE	0	0.000	0.025	23.739	-0.003	-0.003	0.000	0.000	0.000
15	A	18	ILE	0	0.030	0.008	18.200	-0.009	-0.009	0.000	0.000	0.000
16	A	19	SER	0	0.013	0.009	18.810	-0.034	-0.034	0.000	0.000	0.000
17	A	20	CYS	0	-0.016	-0.019	19.863	-0.003	-0.003	0.000	0.000	0.000
18	A	21	TYR	0	-0.057	-0.044	18.795	0.033	0.033	0.000	0.000	0.000
19	A	22	SER	0	-0.019	-0.028	15.634	-0.030	-0.030	0.000	0.000	0.000
20	A	23	GLU	-1	-0.894	-0.918	16.485	-0.573	-0.573	0.000	0.000	0.000
21	A	24	TYR	0	-0.081	-0.053	18.813	0.062	0.062	0.000	0.000	0.000
22	A	25	GLY	0	0.035	0.016	18.461	-0.031	-0.031	0.000	0.000	0.000
23	A	26	ILE	0	0.010	-0.015	14.761	-0.027	-0.027	0.000	0.000	0.000
24	A	27	VAL	0	0.096	0.064	13.969	-0.052	-0.052	0.000	0.000	0.000
25	A	28	LYS	1	0.935	0.980	13.085	0.369	0.369	0.000	0.000	0.000
26	A	29	GLN	0	-0.068	-0.032	13.275	-0.107	-0.107	0.000	0.000	0.000
27	A	30	ALA	0	0.020	-0.001	9.898	-0.027	-0.027	0.000	0.000	0.000
28	A	31	ILE	0	0.027	0.029	8.567	-0.258	-0.258	0.000	0.000	0.000
29	A	32	LYS	1	0.875	0.936	8.822	0.620	0.620	0.000	0.000	0.000
30	A	33	LYS	1	0.769	0.874	8.746	-0.045	-0.045	0.000	0.000	0.000
31	A	34	GLY	0	0.014	0.022	4.826	0.268	0.268	0.000	0.000	0.000
32	A	35	LYS	1	0.851	0.924	3.822	-3.787	-3.412	0.003	-0.089	-0.290
33	A	36	VAL	0	0.017	-0.001	5.608	-0.206	-0.206	0.000	0.000	0.000
34	A	37	GLU	-1	-0.795	-0.841	5.421	-4.689	-4.689	0.000	0.000	0.000
35	A	38	VAL	0	0.003	-0.001	9.274	0.110	0.110	0.000	0.000	0.000
36	A	39	TYR	0	-0.027	-0.027	8.556	0.188	0.188	0.000	0.000	0.000
37	A	40	PRO	0	-0.029	-0.009	14.481	0.069	0.069	0.000	0.000	0.000
38	A	41	ILE	0	-0.002	-0.007	16.344	-0.014	-0.014	0.000	0.000	0.000
39	A	42	ASP	-1	-0.750	-0.863	20.016	-0.364	-0.364	0.000	0.000	0.000
40	A	43	LEU	0	0.018	-0.011	23.607	0.010	0.010	0.000	0.000	0.000
41	A	44	ARG	1	0.850	0.886	25.928	0.369	0.369	0.000	0.000	0.000
42	A	45	GLU	-1	-0.981	-0.966	24.397	-0.366	-0.366	0.000	0.000	0.000
43	A	46	PHE	0	-0.016	-0.021	20.864	-0.009	-0.009	0.000	0.000	0.000
44	A	47	ALA	0	-0.003	0.006	26.565	0.013	0.013	0.000	0.000	0.000
45	A	48	PRO	0	0.040	0.013	29.949	0.014	0.014	0.000	0.000	0.000
46	A	49	LYS	1	0.823	0.915	32.022	0.200	0.200	0.000	0.000	0.000
47	A	50	GLY	0	0.015	-0.002	33.057	0.010	0.010	0.000	0.000	0.000
48	A	51	GLN	0	-0.039	0.003	34.098	-0.004	-0.004	0.000	0.000	0.000
49	A	52	VAL	0	0.018	0.003	29.861	-0.006	-0.006	0.000	0.000	0.000
50	A	53	ASP	-1	-0.875	-0.931	32.510	-0.236	-0.236	0.000	0.000	0.000
51	A	54	ASP	-1	-0.828	-0.923	35.146	-0.167	-0.167	0.000	0.000	0.000
52	A	55	VAL	0	-0.029	-0.014	38.641	-0.002	-0.002	0.000	0.000	0.000
53	A	56	PRO	0	-0.016	0.019	40.024	-0.001	-0.001	0.000	0.000	0.000
54	A	57	TYR	0	0.000	-0.013	40.788	0.006	0.006	0.000	0.000	0.000
55	A	58	GLY	0	-0.017	-0.022	44.112	-0.001	-0.001	0.000	0.000	0.000
56	A	59	GLY	0	-0.028	-0.009	46.660	0.003	0.003	0.000	0.000	0.000
57	A	60	LEU	0	0.022	0.010	43.128	0.003	0.003	0.000	0.000	0.000
58	A	61	PRO	0	-0.041	-0.026	44.650	-0.001	-0.001	0.000	0.000	0.000
59	A	62	GLY	0	0.006	0.009	41.523	-0.002	-0.002	0.000	0.000	0.000
60	A	63	MET	0	-0.075	-0.032	36.963	0.002	0.002	0.000	0.000	0.000
61	A	64	VAL	0	0.013	0.016	35.101	-0.004	-0.004	0.000	0.000	0.000
62	A	65	LEU	0	-0.010	-0.014	29.124	-0.003	-0.003	0.000	0.000	0.000
63	A	66	LYS	1	0.802	0.886	32.908	0.221	0.221	0.000	0.000	0.000
64	A	67	PRO	0	0.005	-0.010	30.635	-0.018	-0.018	0.000	0.000	0.000
65	A	68	GLU	-1	-0.785	-0.887	29.348	-0.238	-0.238	0.000	0.000	0.000
66	A	69	PRO	0	0.062	0.040	28.068	-0.014	-0.014	0.000	0.000	0.000
67	A	70	ILE	0	-0.007	0.000	24.822	-0.035	-0.035	0.000	0.000	0.000
68	A	71	TYR	0	-0.055	-0.045	24.414	-0.030	-0.030	0.000	0.000	0.000
69	A	72	GLU	-1	-0.880	-0.935	24.565	-0.327	-0.327	0.000	0.000	0.000
70	A	73	ALA	0	-0.014	-0.007	21.681	-0.034	-0.034	0.000	0.000	0.000
71	A	74	TYR	0	-0.032	-0.036	20.244	-0.084	-0.084	0.000	0.000	0.000
72	A	75	ASP	-1	-0.875	-0.940	19.764	-0.417	-0.417	0.000	0.000	0.000
73	A	76	TYR	0	0.048	0.028	16.804	-0.055	-0.055	0.000	0.000	0.000
74	A	77	VAL	0	-0.029	-0.019	14.550	-0.060	-0.060	0.000	0.000	0.000
75	A	78	VAL	0	-0.036	-0.031	15.319	-0.099	-0.099	0.000	0.000	0.000
76	A	79	GLU	-1	-0.989	-0.982	16.288	-0.424	-0.424	0.000	0.000	0.000
77	A	80	ASN	0	-0.098	-0.058	14.851	0.010	0.010	0.000	0.000	0.000
78	A	81	TYR	0	-0.066	-0.030	10.136	-0.190	-0.190	0.000	0.000	0.000
79	A	82	GLY	0	0.005	0.019	11.021	-0.168	-0.168	0.000	0.000	0.000
80	A	83	LYS	1	0.860	0.935	13.295	0.447	0.447	0.000	0.000	0.000
81	A	84	PRO	0	0.023	0.020	14.559	-0.086	-0.086	0.000	0.000	0.000
82	A	85	PHE	0	-0.011	-0.018	15.378	0.127	0.127	0.000	0.000	0.000
83	A	86	VAL	0	-0.004	-0.014	17.283	-0.067	-0.067	0.000	0.000	0.000
84	A	87	LEU	0	-0.025	-0.012	19.445	0.056	0.056	0.000	0.000	0.000
85	A	88	ILE	0	0.020	0.027	21.399	-0.033	-0.033	0.000	0.000	0.000
86	A	89	THR	0	-0.029	-0.012	23.440	0.010	0.010	0.000	0.000	0.000
87	A	90	GLU	-1	-0.794	-0.916	26.091	-0.229	-0.229	0.000	0.000	0.000
88	A	91	PRO	0	-0.049	-0.010	29.786	0.000	0.000	0.000	0.000	0.000
89	A	92	TRP	0	-0.015	-0.004	31.959	0.008	0.008	0.000	0.000	0.000
90	A	93	GLY	0	0.077	0.046	29.917	0.015	0.015	0.000	0.000	0.000
91	A	94	GLU	-1	-0.920	-0.981	27.807	-0.237	-0.237	0.000	0.000	0.000
92	A	95	LYS	1	0.809	0.907	28.386	0.152	0.152	0.000	0.000	0.000
93	A	96	LEU	0	0.029	0.032	21.741	0.003	0.003	0.000	0.000	0.000
94	A	97	ASN	0	0.034	-0.020	24.098	0.020	0.020	0.000	0.000	0.000
95	A	98	GLN	0	0.017	-0.003	20.179	-0.044	-0.044	0.000	0.000	0.000
96	A	99	LYS	1	0.870	0.944	21.176	0.140	0.140	0.000	0.000	0.000
97	A	100	LEU	0	0.081	0.037	20.423	0.001	0.001	0.000	0.000	0.000
98	A	101	VAL	0	0.010	0.025	17.478	-0.035	-0.035	0.000	0.000	0.000
99	A	102	ASN	0	-0.007	-0.024	16.432	-0.013	-0.013	0.000	0.000	0.000
100	A	103	GLU	-1	-0.837	-0.891	15.365	-0.196	-0.196	0.000	0.000	0.000
101	A	104	LEU	0	-0.050	-0.038	15.098	-0.043	-0.043	0.000	0.000	0.000
102	A	105	SER	0	-0.018	-0.016	12.220	-0.117	-0.117	0.000	0.000	0.000
103	A	106	LYS	1	0.880	0.940	10.612	-0.064	-0.064	0.000	0.000	0.000
104	A	107	LYS	1	0.866	0.955	10.760	0.483	0.483	0.000	0.000	0.000
105	A	108	GLU	-1	-0.825	-0.895	6.922	-1.655	-1.655	0.000	0.000	0.000
106	A	109	ARG	1	0.834	0.893	8.792	0.934	0.934	0.000	0.000	0.000
107	A	110	ILE	0	-0.032	0.003	11.565	0.262	0.262	0.000	0.000	0.000
108	A	111	MET	0	0.032	0.038	14.524	-0.075	-0.075	0.000	0.000	0.000
109	A	112	ILE	0	-0.036	-0.033	17.245	0.064	0.064	0.000	0.000	0.000
110	A	113	ILE	0	0.021	0.004	20.062	-0.013	-0.013	0.000	0.000	0.000
111	A	114	CYS	0	-0.061	-0.022	22.744	0.020	0.020	0.000	0.000	0.000
112	A	115	GLY	0	0.048	0.018	25.347	0.013	0.013	0.000	0.000	0.000
113	A	116	ARG	1	0.864	0.903	29.016	0.275	0.275	0.000	0.000	0.000
114	A	117	TYR	0	-0.054	-0.036	31.990	0.002	0.002	0.000	0.000	0.000
115	A	118	GLU	-1	-0.806	-0.903	35.760	-0.174	-0.174	0.000	0.000	0.000
116	A	119	GLY	0	0.003	0.007	33.407	0.005	0.005	0.000	0.000	0.000
117	A	120	VAL	0	-0.044	-0.018	29.007	-0.007	-0.007	0.000	0.000	0.000
118	A	121	ASP	-1	-0.734	-0.820	32.280	-0.185	-0.185	0.000	0.000	0.000
119	A	122	GLU	-1	-0.731	-0.906	32.300	-0.211	-0.211	0.000	0.000	0.000
120	A	123	ARG	1	0.801	0.871	32.439	0.179	0.179	0.000	0.000	0.000
121	A	124	VAL	0	0.028	0.027	26.951	-0.006	-0.006	0.000	0.000	0.000
122	A	125	LYS	1	0.792	0.892	27.710	0.204	0.204	0.000	0.000	0.000
123	A	126	LYS	1	0.766	0.900	28.411	0.207	0.207	0.000	0.000	0.000
124	A	127	ILE	0	0.013	0.022	23.633	0.003	0.003	0.000	0.000	0.000
125	A	128	VAL	0	-0.049	-0.015	23.392	-0.042	-0.042	0.000	0.000	0.000
126	A	129	ASP	-1	-0.871	-0.930	20.399	-0.399	-0.399	0.000	0.000	0.000
127	A	130	MET	0	-0.071	-0.039	21.525	0.024	0.024	0.000	0.000	0.000
128	A	131	GLU	-1	-0.793	-0.913	24.139	-0.263	-0.263	0.000	0.000	0.000
129	A	132	ILE	0	-0.090	-0.039	22.818	0.015	0.015	0.000	0.000	0.000
130	A	133	SER	0	-0.008	-0.001	26.698	0.008	0.008	0.000	0.000	0.000
131	A	134	LEU	0	0.053	0.014	30.279	-0.004	-0.004	0.000	0.000	0.000
132	A	135	GLY	0	-0.009	-0.017	32.259	0.005	0.005	0.000	0.000	0.000
133	A	136	ASP	-1	-0.877	-0.906	33.073	-0.123	-0.123	0.000	0.000	0.000
134	A	137	PHE	0	-0.044	-0.027	30.900	0.006	0.006	0.000	0.000	0.000
135	A	138	ILE	0	0.017	0.015	34.858	-0.006	-0.006	0.000	0.000	0.000
136	A	139	LEU	0	-0.017	0.006	29.532	0.001	0.001	0.000	0.000	0.000
137	A	140	SER	0	-0.012	-0.019	33.306	-0.002	-0.002	0.000	0.000	0.000
138	A	141	GLY	0	-0.005	-0.021	30.221	-0.001	-0.001	0.000	0.000	0.000
139	A	142	GLY	0	0.013	0.024	26.737	0.007	0.007	0.000	0.000	0.000
140	A	143	GLU	-1	-0.751	-0.860	24.290	-0.379	-0.379	0.000	0.000	0.000
141	A	144	ILE	0	0.014	-0.003	23.622	-0.031	-0.031	0.000	0.000	0.000
142	A	145	VAL	0	0.016	0.019	24.133	-0.005	-0.005	0.000	0.000	0.000
143	A	146	ALA	0	0.031	0.017	20.456	-0.021	-0.021	0.000	0.000	0.000
144	A	147	LEU	0	-0.011	0.001	19.443	-0.054	-0.054	0.000	0.000	0.000
145	A	148	ALA	0	-0.004	0.014	19.436	-0.019	-0.019	0.000	0.000	0.000
146	A	149	VAL	0	-0.002	-0.001	17.289	0.003	0.003	0.000	0.000	0.000
147	A	150	ILE	0	0.006	0.001	14.254	-0.025	-0.025	0.000	0.000	0.000
148	A	151	ASP	-1	-0.904	-0.918	15.084	-0.423	-0.423	0.000	0.000	0.000
149	A	152	ALA	0	-0.008	-0.020	16.782	0.032	0.032	0.000	0.000	0.000
150	A	153	VAL	0	-0.011	-0.013	12.384	0.063	0.063	0.000	0.000	0.000
151	A	154	SER	0	-0.011	-0.022	11.875	-0.020	-0.020	0.000	0.000	0.000
152	A	155	ARG	1	0.918	0.951	12.592	0.246	0.246	0.000	0.000	0.000
153	A	156	VAL	0	-0.064	-0.024	14.376	0.092	0.092	0.000	0.000	0.000
154	A	157	LEU	0	0.023	0.034	8.140	0.102	0.102	0.000	0.000	0.000
155	A	158	PRO	0	0.012	0.008	8.770	0.023	0.023	0.000	0.000	0.000
156	A	159	GLY	0	0.008	-0.007	8.972	0.210	0.210	0.000	0.000	0.000
157	A	160	VAL	0	-0.012	0.006	10.003	-0.146	-0.146	0.000	0.000	0.000
158	A	161	LEU	0	0.041	0.027	12.170	-0.044	-0.044	0.000	0.000	0.000
159	A	162	SER	0	-0.029	-0.020	15.838	0.077	0.077	0.000	0.000	0.000
160	A	163	GLH	0	-0.042	-0.034	17.080	-0.012	-0.012	0.000	0.000	0.000
161	A	164	PRO	0	0.040	0.047	18.236	0.016	0.016	0.000	0.000	0.000
162	A	179	TYR	0	-0.020	-0.022	33.528	-0.004	-0.004	0.000	0.000	0.000
163	A	180	PRO	0	-0.012	-0.003	35.546	-0.002	-0.002	0.000	0.000	0.000
164	A	181	VAL	0	0.019	0.022	32.706	0.006	0.006	0.000	0.000	0.000
165	A	182	TYR	0	0.042	0.010	35.986	-0.005	-0.005	0.000	0.000	0.000
166	A	183	THR	0	0.002	-0.017	33.705	0.006	0.006	0.000	0.000	0.000
167	A	184	ARG	1	0.947	0.970	35.744	-0.002	-0.002	0.000	0.000	0.000
168	A	185	PRO	0	0.032	0.012	38.022	0.004	0.004	0.000	0.000	0.000
169	A	186	ARG	1	0.912	0.970	41.044	0.009	0.009	0.000	0.000	0.000
170	A	187	GLU	-1	-0.853	-0.930	43.355	-0.017	-0.017	0.000	0.000	0.000
171	A	188	TYR	0	0.015	-0.004	43.233	-0.003	-0.003	0.000	0.000	0.000
172	A	189	ARG	1	0.944	0.980	45.039	0.056	0.056	0.000	0.000	0.000
173	A	190	GLY	0	0.054	0.028	48.382	0.000	0.000	0.000	0.000	0.000
174	A	191	MET	0	-0.036	-0.012	44.853	0.002	0.002	0.000	0.000	0.000
175	A	192	LYS	1	0.886	0.942	46.238	0.012	0.012	0.000	0.000	0.000
176	A	193	VAL	0	-0.042	-0.020	41.126	-0.001	-0.001	0.000	0.000	0.000
177	A	194	PRO	0	0.040	0.016	42.740	0.002	0.002	0.000	0.000	0.000
178	A	195	GLU	-1	-0.788	-0.889	44.145	-0.003	-0.003	0.000	0.000	0.000
179	A	196	GLU	-1	-0.907	-0.928	45.366	0.003	0.003	0.000	0.000	0.000
180	A	197	LEU	0	-0.103	-0.072	39.328	0.005	0.005	0.000	0.000	0.000
181	A	198	LEU	0	-0.051	-0.054	40.992	0.001	0.001	0.000	0.000	0.000
182	A	199	SER	0	-0.007	0.010	42.479	0.002	0.002	0.000	0.000	0.000
183	A	200	GLY	0	0.012	-0.056	42.830	-0.002	-0.002	0.000	0.000	0.000
184	A	201	HIS	0	0.041	0.034	40.764	0.004	0.004	0.000	0.000	0.000
185	A	202	HIS	0	-0.024	-0.023	43.810	-0.001	-0.001	0.000	0.000	0.000
186	A	203	LYS	1	0.966	1.001	43.527	-0.022	-0.022	0.000	0.000	0.000
187	A	204	LEU	0	-0.009	0.033	39.233	-0.002	-0.002	0.000	0.000	0.000
188	A	205	ILE	0	0.024	0.023	40.678	0.002	0.002	0.000	0.000	0.000
189	A	206	GLU	-1	-0.864	-0.951	43.068	0.016	0.016	0.000	0.000	0.000
190	A	207	LEU	0	0.003	0.023	38.467	-0.005	-0.005	0.000	0.000	0.000
191	A	208	TRP	0	0.042	-0.005	34.556	-0.005	-0.005	0.000	0.000	0.000
192	A	209	LYN	0	-0.014	0.026	40.419	-0.003	-0.003	0.000	0.000	0.000
193	A	210	LEU	0	0.068	0.043	40.493	-0.003	-0.003	0.000	0.000	0.000
194	A	211	TRP	0	0.013	0.004	32.601	-0.002	-0.002	0.000	0.000	0.000
195	A	212	HIS	1	0.819	0.896	36.849	-0.023	-0.023	0.000	0.000	0.000
196	A	213	ARG	1	0.875	0.915	40.938	-0.014	-0.014	0.000	0.000	0.000
197	A	214	ILE	0	0.028	0.008	41.463	-0.003	-0.003	0.000	0.000	0.000
198	A	215	GLU	-1	-0.809	-0.874	35.148	-0.002	-0.002	0.000	0.000	0.000
199	A	216	ASN	0	0.009	-0.016	38.600	-0.004	-0.004	0.000	0.000	0.000
200	A	217	THR	0	-0.042	-0.014	41.186	-0.005	-0.005	0.000	0.000	0.000
201	A	218	VAL	0	0.021	0.001	37.939	-0.002	-0.002	0.000	0.000	0.000
202	A	219	LYS	1	0.839	0.928	34.361	0.015	0.015	0.000	0.000	0.000
203	A	220	LYS	1	0.916	0.959	38.996	0.027	0.027	0.000	0.000	0.000
204	A	221	ARG	1	0.933	0.967	41.486	0.037	0.037	0.000	0.000	0.000
205	A	222	PRO	0	0.002	0.012	38.423	0.000	0.000	0.000	0.000	0.000
206	A	223	ASP	-1	-0.826	-0.912	39.939	-0.085	-0.085	0.000	0.000	0.000
207	A	224	LEU	0	-0.073	-0.066	42.583	0.004	0.004	0.000	0.000	0.000
208	A	225	ILE	0	-0.011	0.000	46.322	0.002	0.002	0.000	0.000	0.000
209	A	226	PRO	0	-0.039	-0.036	46.579	0.001	0.001	0.000	0.000	0.000
210	A	227	LYS	1	0.860	0.941	42.039	0.067	0.067	0.000	0.000	0.000
211	A	228	ASP	-1	-0.802	-0.909	45.660	-0.059	-0.059	0.000	0.000	0.000
212	A	229	LEU	0	0.051	0.035	47.969	0.002	0.002	0.000	0.000	0.000
213	A	230	THR	0	-0.058	-0.035	49.336	0.002	0.002	0.000	0.000	0.000
214	A	231	GLU	-1	-0.887	-0.944	44.049	-0.068	-0.068	0.000	0.000	0.000
215	A	232	LEU	0	-0.009	0.004	45.185	0.001	0.001	0.000	0.000	0.000
216	A	233	GLU	-1	-0.905	-0.936	48.429	-0.042	-0.042	0.000	0.000	0.000
217	A	234	LYS	1	0.713	0.869	49.011	0.052	0.052	0.000	0.000	0.000
218	A	235	ASP	-1	-0.938	-0.955	47.412	-0.045	-0.045	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ASN)