FMO DATABASE

FMODB ID: ZYRKN

Calculation Name: 1OY5-A-Xray319

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: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	222
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2408062.127923
FMO2-HF: Nuclear repulsion	2320865.471855
FMO2-HF: Total energy	-87196.656068
FMO2-MP2: Total energy	-87454.124805

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:3:ACE )

Summations of interaction energy for fragment #1(A:3:ACE )

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.
-0.236	1.006	-0.009	-0.654	-0.58	-0.002

Interaction energy analysis for fragmet #1(A:3:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / q_NPA : -0.007

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	5	PRO	0	-0.005	0.028	3.866	0.041	1.283	-0.009	-0.654	-0.580	-0.002
4	A	6	LEU	0	0.019	0.004	6.969	0.203	0.203	0.000	0.000	0.000	0.000
5	A	7	ARG	1	0.911	0.954	9.023	0.775	0.775	0.000	0.000	0.000	0.000
6	A	8	PHE	0	0.016	-0.006	12.701	0.068	0.068	0.000	0.000	0.000	0.000
7	A	9	PHE	0	0.004	0.004	15.440	-0.018	-0.018	0.000	0.000	0.000	0.000
8	A	10	VAL	0	-0.002	-0.004	19.465	0.020	0.020	0.000	0.000	0.000	0.000
9	A	11	LEU	0	0.029	0.021	22.616	0.000	0.000	0.000	0.000	0.000	0.000
10	A	12	THR	0	0.013	-0.023	25.923	0.008	0.008	0.000	0.000	0.000	0.000
11	A	13	ILE	0	0.058	0.035	28.695	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	14	PHE	0	-0.072	-0.046	30.419	0.003	0.003	0.000	0.000	0.000	0.000
13	A	15	PRO	0	0.066	0.031	26.987	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	16	HIS	0	0.038	-0.003	26.596	-0.010	-0.010	0.000	0.000	0.000	0.000
15	A	17	ILE	0	-0.006	0.027	27.670	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	18	ILE	0	0.023	0.000	22.124	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	19	SER	0	-0.007	-0.005	23.081	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	20	CYS	0	0.012	-0.014	23.987	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	21	TYR	0	-0.085	-0.056	21.886	0.005	0.005	0.000	0.000	0.000	0.000
20	A	22	SER	0	-0.005	-0.020	19.590	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	23	GLU	-1	-0.934	-0.953	20.239	-0.166	-0.166	0.000	0.000	0.000	0.000
22	A	24	TYR	0	-0.065	-0.035	22.619	0.008	0.008	0.000	0.000	0.000	0.000
23	A	25	GLY	0	0.008	0.002	21.590	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	26	ILE	0	0.023	-0.008	16.845	-0.015	-0.015	0.000	0.000	0.000	0.000
25	A	27	VAL	0	0.096	0.068	16.687	-0.026	-0.026	0.000	0.000	0.000	0.000
26	A	28	LYS	1	0.989	1.012	16.393	0.117	0.117	0.000	0.000	0.000	0.000
27	A	29	GLN	0	-0.110	-0.046	15.330	-0.032	-0.032	0.000	0.000	0.000	0.000
28	A	30	ALA	0	0.022	-0.001	12.521	-0.042	-0.042	0.000	0.000	0.000	0.000
29	A	31	ILE	0	0.029	0.026	11.754	-0.113	-0.113	0.000	0.000	0.000	0.000
30	A	32	LYS	1	0.877	0.931	12.928	0.225	0.225	0.000	0.000	0.000	0.000
31	A	33	LYS	1	0.790	0.897	10.447	0.135	0.135	0.000	0.000	0.000	0.000
32	A	34	GLY	0	0.025	0.029	8.678	-0.125	-0.125	0.000	0.000	0.000	0.000
33	A	35	LYS	1	0.847	0.922	5.433	0.218	0.218	0.000	0.000	0.000	0.000
34	A	36	VAL	0	0.015	-0.005	8.422	0.040	0.040	0.000	0.000	0.000	0.000
35	A	37	GLU	-1	-0.831	-0.876	11.049	-0.765	-0.765	0.000	0.000	0.000	0.000
36	A	38	VAL	0	-0.003	0.002	13.504	0.035	0.035	0.000	0.000	0.000	0.000
37	A	39	TYR	0	-0.044	-0.054	13.744	0.022	0.022	0.000	0.000	0.000	0.000
38	A	40	PRO	0	-0.020	-0.008	19.276	0.019	0.019	0.000	0.000	0.000	0.000
39	A	41	ILE	0	-0.013	-0.006	21.200	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	42	ASP	-1	-0.757	-0.886	24.868	-0.085	-0.085	0.000	0.000	0.000	0.000
41	A	43	LEU	0	0.027	-0.006	28.532	0.002	0.002	0.000	0.000	0.000	0.000
42	A	44	ARG	1	0.837	0.897	30.645	0.087	0.087	0.000	0.000	0.000	0.000
43	A	45	GLU	-1	-0.966	-0.960	29.406	-0.095	-0.095	0.000	0.000	0.000	0.000
44	A	46	PHE	0	-0.018	-0.019	25.733	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	47	ALA	0	0.002	0.005	31.471	0.004	0.004	0.000	0.000	0.000	0.000
46	A	48	PRO	0	0.038	0.011	34.338	0.002	0.002	0.000	0.000	0.000	0.000
47	A	49	LYS	1	0.911	0.960	36.764	0.041	0.041	0.000	0.000	0.000	0.000
48	A	50	GLY	0	0.008	-0.003	38.090	0.002	0.002	0.000	0.000	0.000	0.000
49	A	51	GLN	0	-0.034	-0.002	39.105	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	52	VAL	0	0.023	0.001	34.667	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	53	ASP	-1	-0.919	-0.955	37.017	-0.047	-0.047	0.000	0.000	0.000	0.000
52	A	54	ASP	-1	-0.865	-0.923	39.320	-0.035	-0.035	0.000	0.000	0.000	0.000
53	A	55	VAL	0	-0.019	-0.026	42.730	0.000	0.000	0.000	0.000	0.000	0.000
54	A	56	PRO	0	-0.028	0.013	43.333	0.000	0.000	0.000	0.000	0.000	0.000
55	A	57	TYR	0	0.007	-0.010	44.657	0.001	0.001	0.000	0.000	0.000	0.000
56	A	58	GLY	0	-0.022	-0.024	47.331	0.000	0.000	0.000	0.000	0.000	0.000
57	A	59	GLY	0	-0.028	-0.010	49.790	0.001	0.001	0.000	0.000	0.000	0.000
58	A	60	LEU	0	0.022	0.012	46.022	0.001	0.001	0.000	0.000	0.000	0.000
59	A	61	PRO	0	-0.039	-0.022	47.185	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	62	GLY	0	0.036	0.021	44.889	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	63	MET	0	-0.074	-0.028	40.844	0.000	0.000	0.000	0.000	0.000	0.000
62	A	64	VAL	0	0.023	0.013	38.365	0.000	0.000	0.000	0.000	0.000	0.000
63	A	65	LEU	0	-0.019	-0.018	32.941	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	66	LYS	1	0.848	0.917	36.683	0.049	0.049	0.000	0.000	0.000	0.000
65	A	67	PRO	0	-0.011	-0.018	34.350	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	68	GLU	-1	-0.828	-0.915	33.277	-0.050	-0.050	0.000	0.000	0.000	0.000
67	A	69	PRO	0	0.043	0.029	32.587	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	70	ILE	0	0.006	0.004	28.449	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	71	TYR	0	-0.060	-0.050	28.410	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	72	GLU	-1	-0.858	-0.922	28.470	-0.073	-0.073	0.000	0.000	0.000	0.000
71	A	73	ALA	0	-0.023	-0.010	26.136	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	74	TYR	0	-0.050	-0.044	23.348	-0.014	-0.014	0.000	0.000	0.000	0.000
73	A	75	ASP	-1	-0.868	-0.935	23.581	-0.082	-0.082	0.000	0.000	0.000	0.000
74	A	76	TYR	0	0.042	0.018	21.984	-0.016	-0.016	0.000	0.000	0.000	0.000
75	A	77	VAL	0	-0.052	-0.028	18.965	-0.016	-0.016	0.000	0.000	0.000	0.000
76	A	78	VAL	0	-0.050	-0.036	19.260	-0.019	-0.019	0.000	0.000	0.000	0.000
77	A	79	GLU	-1	-0.986	-0.986	19.792	-0.103	-0.103	0.000	0.000	0.000	0.000
78	A	80	ASN	0	-0.082	-0.045	19.397	-0.012	-0.012	0.000	0.000	0.000	0.000
79	A	81	TYR	0	-0.052	-0.022	14.730	-0.049	-0.049	0.000	0.000	0.000	0.000
80	A	82	GLY	0	0.009	0.018	14.630	-0.025	-0.025	0.000	0.000	0.000	0.000
81	A	83	LYS	1	0.943	0.965	16.579	0.044	0.044	0.000	0.000	0.000	0.000
82	A	84	PRO	0	-0.001	0.007	17.209	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	85	PHE	0	-0.007	-0.011	17.563	0.024	0.024	0.000	0.000	0.000	0.000
84	A	86	VAL	0	0.011	-0.015	19.238	-0.016	-0.016	0.000	0.000	0.000	0.000
85	A	87	LEU	0	-0.025	-0.013	21.173	0.013	0.013	0.000	0.000	0.000	0.000
86	A	88	ILE	0	0.009	0.026	23.583	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	89	THR	0	-0.024	-0.032	25.856	0.004	0.004	0.000	0.000	0.000	0.000
88	A	90	GLU	-1	-0.782	-0.874	28.512	-0.036	-0.036	0.000	0.000	0.000	0.000
89	A	91	PRO	0	-0.066	-0.009	32.281	0.001	0.001	0.000	0.000	0.000	0.000
90	A	92	TRP	0	-0.034	-0.015	34.661	0.000	0.000	0.000	0.000	0.000	0.000
91	A	93	GLY	0	0.082	0.050	31.989	0.004	0.004	0.000	0.000	0.000	0.000
92	A	94	GLU	-1	-0.895	-0.977	29.750	-0.040	-0.040	0.000	0.000	0.000	0.000
93	A	95	LYS	1	0.933	0.978	30.013	0.013	0.013	0.000	0.000	0.000	0.000
94	A	96	LEU	0	0.039	0.032	23.446	0.004	0.004	0.000	0.000	0.000	0.000
95	A	97	ASN	0	0.007	-0.039	24.915	0.009	0.009	0.000	0.000	0.000	0.000
96	A	98	GLN	0	0.044	0.004	19.970	-0.009	-0.009	0.000	0.000	0.000	0.000
97	A	99	LYS	1	0.910	0.988	21.138	-0.016	-0.016	0.000	0.000	0.000	0.000
98	A	100	LEU	0	0.088	0.040	20.586	0.006	0.006	0.000	0.000	0.000	0.000
99	A	101	VAL	0	-0.003	0.026	17.889	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	102	ASN	0	-0.001	-0.010	16.477	0.000	0.000	0.000	0.000	0.000	0.000
101	A	103	GLU	-1	-0.900	-0.911	15.497	0.037	0.037	0.000	0.000	0.000	0.000
102	A	104	LEU	0	-0.044	-0.036	15.713	0.005	0.005	0.000	0.000	0.000	0.000
103	A	105	SER	0	-0.046	-0.062	12.616	-0.015	-0.015	0.000	0.000	0.000	0.000
104	A	106	LYS	1	0.894	0.947	11.048	-0.214	-0.214	0.000	0.000	0.000	0.000
105	A	107	LYS	1	0.860	0.957	11.479	0.041	0.041	0.000	0.000	0.000	0.000
106	A	108	GLU	-1	-0.867	-0.936	8.546	-0.069	-0.069	0.000	0.000	0.000	0.000
107	A	109	ARG	1	0.856	0.923	10.852	0.106	0.106	0.000	0.000	0.000	0.000
108	A	110	ILE	0	-0.036	0.002	14.113	0.049	0.049	0.000	0.000	0.000	0.000
109	A	111	MET	0	0.037	0.050	17.054	-0.021	-0.021	0.000	0.000	0.000	0.000
110	A	112	ILE	0	-0.034	-0.028	20.038	0.016	0.016	0.000	0.000	0.000	0.000
111	A	113	ILE	0	0.013	0.001	22.915	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	114	CYS	0	-0.057	-0.021	26.129	0.005	0.005	0.000	0.000	0.000	0.000
113	A	115	GLY	0	0.062	0.015	28.537	0.002	0.002	0.000	0.000	0.000	0.000
114	A	116	ARG	1	0.870	0.914	32.053	0.057	0.057	0.000	0.000	0.000	0.000
115	A	117	TYR	0	-0.022	-0.003	35.287	0.001	0.001	0.000	0.000	0.000	0.000
116	A	118	GLU	-1	-0.861	-0.933	38.964	-0.032	-0.032	0.000	0.000	0.000	0.000
117	A	119	GLY	0	0.001	0.007	36.254	0.002	0.002	0.000	0.000	0.000	0.000
118	A	120	VAL	0	-0.055	-0.023	32.133	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	121	ASP	-1	-0.712	-0.803	35.360	-0.031	-0.031	0.000	0.000	0.000	0.000
120	A	122	GLU	-1	-0.785	-0.911	35.250	-0.029	-0.029	0.000	0.000	0.000	0.000
121	A	123	ARG	1	0.763	0.835	34.943	0.034	0.034	0.000	0.000	0.000	0.000
122	A	124	VAL	0	0.036	0.035	30.049	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	125	LYS	1	0.847	0.908	30.372	0.030	0.030	0.000	0.000	0.000	0.000
124	A	126	LYS	1	0.842	0.936	30.489	0.028	0.028	0.000	0.000	0.000	0.000
125	A	127	ILE	0	0.005	0.013	26.466	0.002	0.002	0.000	0.000	0.000	0.000
126	A	128	VAL	0	-0.030	-0.006	25.741	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	129	ASP	-1	-0.899	-0.921	22.457	-0.036	-0.036	0.000	0.000	0.000	0.000
128	A	130	MET	0	-0.082	-0.051	21.814	0.007	0.007	0.000	0.000	0.000	0.000
129	A	131	GLU	-1	-0.855	-0.944	25.682	-0.038	-0.038	0.000	0.000	0.000	0.000
130	A	132	ILE	0	-0.092	-0.042	24.569	0.005	0.005	0.000	0.000	0.000	0.000
131	A	133	SER	0	-0.020	-0.007	28.361	0.001	0.001	0.000	0.000	0.000	0.000
132	A	134	LEU	0	0.070	0.013	31.733	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	135	GLY	0	-0.048	-0.025	34.018	0.002	0.002	0.000	0.000	0.000	0.000
134	A	136	ASP	-1	-0.935	-0.949	34.753	-0.012	-0.012	0.000	0.000	0.000	0.000
135	A	137	PHE	0	-0.084	-0.044	33.035	0.000	0.000	0.000	0.000	0.000	0.000
136	A	138	ILE	0	0.029	0.025	37.063	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	139	LEU	0	-0.025	-0.002	32.329	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	140	SER	0	-0.013	-0.017	36.228	0.000	0.000	0.000	0.000	0.000	0.000
139	A	141	GLY	0	-0.011	-0.030	33.414	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	142	GLY	0	0.022	0.024	29.666	0.002	0.002	0.000	0.000	0.000	0.000
141	A	143	GLU	-1	-0.757	-0.865	27.569	-0.079	-0.079	0.000	0.000	0.000	0.000
142	A	144	ILE	0	0.023	0.004	26.762	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	145	VAL	0	0.019	0.018	26.112	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	146	ALA	0	0.025	0.013	23.521	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	147	LEU	0	-0.014	-0.006	22.249	-0.011	-0.011	0.000	0.000	0.000	0.000
146	A	148	ALA	0	0.004	0.020	22.133	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	149	VAL	0	-0.006	-0.001	19.560	0.001	0.001	0.000	0.000	0.000	0.000
148	A	150	ILE	0	-0.006	-0.003	17.351	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	151	ASP	-1	-0.916	-0.925	17.535	-0.105	-0.105	0.000	0.000	0.000	0.000
150	A	152	ALA	0	0.000	-0.017	18.703	0.003	0.003	0.000	0.000	0.000	0.000
151	A	153	VAL	0	-0.009	-0.015	14.130	0.014	0.014	0.000	0.000	0.000	0.000
152	A	154	SER	0	-0.003	-0.011	13.789	-0.014	-0.014	0.000	0.000	0.000	0.000
153	A	155	ARG	1	0.936	0.962	14.070	0.025	0.025	0.000	0.000	0.000	0.000
154	A	156	VAL	0	-0.051	-0.016	14.465	0.019	0.019	0.000	0.000	0.000	0.000
155	A	157	LEU	0	-0.002	0.019	9.391	0.037	0.037	0.000	0.000	0.000	0.000
156	A	158	PRO	0	0.028	0.017	7.776	-0.008	-0.008	0.000	0.000	0.000	0.000
157	A	159	GLY	0	-0.001	-0.011	8.754	-0.057	-0.057	0.000	0.000	0.000	0.000
158	A	160	VAL	0	-0.032	-0.009	10.441	-0.068	-0.068	0.000	0.000	0.000	0.000
159	A	161	LEU	0	0.045	0.018	13.146	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	162	SER	0	-0.072	-0.046	15.679	0.017	0.017	0.000	0.000	0.000	0.000
161	A	163	GLU	-1	-0.910	-0.933	16.581	0.097	0.097	0.000	0.000	0.000	0.000
162	A	164	PRO	0	-0.072	-0.050	17.928	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	165	NME	0	0.044	0.038	17.239	0.012	0.012	0.000	0.000	0.000	0.000
164	A	178	ACE	0	-0.014	-0.019	33.901	0.000	0.000	0.000	0.000	0.000	0.000
165	A	179	TYR	0	-0.007	-0.004	33.114	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	180	PRO	0	-0.002	0.004	35.795	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	181	VAL	0	0.035	0.030	33.241	0.002	0.002	0.000	0.000	0.000	0.000
168	A	182	TYR	0	0.042	0.009	36.450	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	183	THR	0	0.003	-0.017	34.815	0.001	0.001	0.000	0.000	0.000	0.000
170	A	184	ARG	1	0.940	0.964	36.049	0.002	0.002	0.000	0.000	0.000	0.000
171	A	185	PRO	0	0.032	0.011	38.807	0.001	0.001	0.000	0.000	0.000	0.000
172	A	186	ARG	1	0.984	1.019	42.018	0.002	0.002	0.000	0.000	0.000	0.000
173	A	187	GLU	-1	-0.900	-0.971	44.017	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	188	TYR	0	0.004	-0.009	44.877	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	189	ARG	1	0.951	0.984	46.935	0.016	0.016	0.000	0.000	0.000	0.000
176	A	190	GLY	0	0.054	0.032	49.790	0.000	0.000	0.000	0.000	0.000	0.000
177	A	191	MET	0	-0.037	-0.015	46.876	0.001	0.001	0.000	0.000	0.000	0.000
178	A	192	LYS	1	0.937	0.974	47.008	0.001	0.001	0.000	0.000	0.000	0.000
179	A	193	VAL	0	-0.018	-0.005	41.607	0.000	0.000	0.000	0.000	0.000	0.000
180	A	194	PRO	0	0.019	0.004	43.254	0.001	0.001	0.000	0.000	0.000	0.000
181	A	195	GLU	-1	-0.838	-0.921	44.146	0.004	0.004	0.000	0.000	0.000	0.000
182	A	196	GLU	-1	-0.887	-0.919	45.219	0.006	0.006	0.000	0.000	0.000	0.000
183	A	197	LEU	0	-0.106	-0.101	39.092	0.002	0.002	0.000	0.000	0.000	0.000
184	A	198	LEU	0	-0.001	-0.048	40.700	0.000	0.000	0.000	0.000	0.000	0.000
185	A	199	SER	0	-0.046	0.006	42.127	0.000	0.000	0.000	0.000	0.000	0.000
186	A	200	GLY	0	-0.019	-0.117	41.917	0.000	0.000	0.000	0.000	0.000	0.000
187	A	201	HIS	0	0.082	0.017	39.997	0.002	0.002	0.000	0.000	0.000	0.000
188	A	202	HIS	0	-0.009	-0.028	42.544	0.001	0.001	0.000	0.000	0.000	0.000
189	A	203	LYS	1	0.915	1.065	42.251	-0.010	-0.010	0.000	0.000	0.000	0.000
190	A	204	LEU	0	-0.002	0.038	37.884	0.000	0.000	0.000	0.000	0.000	0.000
191	A	205	ILE	0	0.027	0.026	39.335	0.001	0.001	0.000	0.000	0.000	0.000
192	A	206	GLU	-1	-0.877	-0.955	41.768	0.011	0.011	0.000	0.000	0.000	0.000
193	A	207	LEU	0	-0.014	0.042	38.370	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	208	TRP	0	0.035	-0.008	33.365	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	209	LYN	0	-0.021	0.001	39.464	0.000	0.000	0.000	0.000	0.000	0.000
196	A	210	LEU	0	0.046	0.034	40.038	0.000	0.000	0.000	0.000	0.000	0.000
197	A	211	TRP	0	0.018	0.012	31.701	0.000	0.000	0.000	0.000	0.000	0.000
198	A	212	HIS	1	0.888	0.938	36.549	-0.021	-0.021	0.000	0.000	0.000	0.000
199	A	213	ARG	1	0.873	0.933	40.299	-0.014	-0.014	0.000	0.000	0.000	0.000
200	A	214	ILE	0	0.027	0.007	41.191	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	215	GLU	-1	-0.904	-0.936	34.440	0.016	0.016	0.000	0.000	0.000	0.000
202	A	216	ASN	0	0.006	-0.016	38.428	0.000	0.000	0.000	0.000	0.000	0.000
203	A	217	THR	0	-0.064	-0.047	40.956	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	218	VAL	0	0.029	0.002	38.122	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	219	LYS	1	0.919	0.983	33.700	-0.012	-0.012	0.000	0.000	0.000	0.000
206	A	220	LYS	1	0.916	0.958	39.181	-0.009	-0.009	0.000	0.000	0.000	0.000
207	A	221	ARG	1	0.926	0.988	41.878	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	222	PRO	0	-0.010	0.000	39.231	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	223	ASP	-1	-0.833	-0.912	40.763	-0.011	-0.011	0.000	0.000	0.000	0.000
210	A	224	LEU	0	-0.072	-0.068	43.669	0.000	0.000	0.000	0.000	0.000	0.000
211	A	225	ILE	0	0.010	0.021	47.333	0.001	0.001	0.000	0.000	0.000	0.000
212	A	226	PRO	0	-0.047	-0.037	47.812	0.000	0.000	0.000	0.000	0.000	0.000
213	A	227	LYS	1	0.989	1.015	42.031	0.007	0.007	0.000	0.000	0.000	0.000
214	A	228	ASP	-1	-0.842	-0.937	46.961	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	229	LEU	0	0.047	0.025	48.858	0.001	0.001	0.000	0.000	0.000	0.000
216	A	230	THR	0	-0.078	-0.043	50.546	0.000	0.000	0.000	0.000	0.000	0.000
217	A	231	GLU	-1	-0.942	-1.016	45.402	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	232	LEU	0	-0.035	0.008	45.967	0.001	0.001	0.000	0.000	0.000	0.000
219	A	233	GLU	-1	-0.957	-0.965	49.021	0.000	0.000	0.000	0.000	0.000	0.000
220	A	234	LYS	1	0.762	0.922	49.576	0.002	0.002	0.000	0.000	0.000	0.000
221	A	235	ASP	-1	-0.917	-0.962	47.880	0.003	0.003	0.000	0.000	0.000	0.000
222	A	236	NME	0	-0.019	0.004	49.876	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ACE )