FMO DATABASE

FMODB ID: JMJJ9

Calculation Name: 2AZO-A-Xray307

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2AZO

Chain ID: A

ChEMBL ID:

UniProt ID: P06722

Base Structure: X-ray

Registration Date: 2021-09-06

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	228
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2649704.954937
FMO2-HF: Nuclear repulsion	2562367.128815
FMO2-HF: Total energy	-87337.826122
FMO2-MP2: Total energy	-87598.054199

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:2:ACE )

Summations of interaction energy for fragment #1(A:2: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.
0.473	1.38	-0.005	-0.401	-0.501	-0.001

Interaction energy analysis for fragmet #1(A:2:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.007 / q_NPA : -0.017

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	4	PRO	0	-0.001	0.023	3.846	1.016	1.920	-0.005	-0.384	-0.515	-0.001
4	A	5	ARG	1	0.968	0.971	6.462	0.472	0.472	0.000	0.000	0.000	0.000
5	A	6	PRO	0	0.002	0.016	9.724	0.075	0.075	0.000	0.000	0.000	0.000
6	A	7	LEU	0	-0.025	0.031	12.584	0.023	0.023	0.000	0.000	0.000	0.000
7	A	8	LEU	0	-0.015	-0.027	14.464	-0.003	-0.003	0.000	0.000	0.000	0.000
8	A	9	SER	0	-0.019	-0.011	17.128	0.003	0.003	0.000	0.000	0.000	0.000
9	A	10	PRO	0	-0.025	0.007	18.001	-0.002	-0.002	0.000	0.000	0.000	0.000
10	A	11	PRO	0	-0.021	-0.009	16.865	0.013	0.013	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.881	-0.941	18.748	0.018	0.018	0.000	0.000	0.000	0.000
12	A	13	THR	0	-0.026	-0.028	19.394	0.004	0.004	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.733	-0.863	18.947	0.050	0.050	0.000	0.000	0.000	0.000
14	A	15	GLU	-1	-0.908	-0.959	16.810	0.100	0.100	0.000	0.000	0.000	0.000
15	A	16	GLN	0	-0.029	-0.013	14.662	0.007	0.007	0.000	0.000	0.000	0.000
16	A	17	LEU	0	0.015	0.012	14.008	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	18	LEU	0	-0.015	-0.005	14.318	-0.027	-0.027	0.000	0.000	0.000	0.000
18	A	19	ALA	0	0.012	0.007	10.701	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	20	GLN	0	-0.028	-0.021	9.533	0.041	0.041	0.000	0.000	0.000	0.000
20	A	21	ALA	0	0.005	0.000	10.214	-0.084	-0.084	0.000	0.000	0.000	0.000
21	A	22	GLN	0	-0.023	-0.037	9.758	-0.023	-0.023	0.000	0.000	0.000	0.000
22	A	23	GLN	0	-0.070	-0.016	4.285	-0.313	-0.310	0.000	-0.017	0.014	0.000
23	A	24	LEU	0	0.000	-0.011	6.860	-0.319	-0.319	0.000	0.000	0.000	0.000
24	A	25	SER	0	-0.037	-0.054	9.458	0.016	0.016	0.000	0.000	0.000	0.000
25	A	26	GLY	0	-0.069	-0.032	9.016	-0.077	-0.077	0.000	0.000	0.000	0.000
26	A	27	TYR	0	0.015	0.020	5.629	-0.236	-0.236	0.000	0.000	0.000	0.000
27	A	28	THR	0	-0.010	-0.019	11.384	0.115	0.115	0.000	0.000	0.000	0.000
28	A	29	LEU	0	-0.020	-0.025	14.594	-0.031	-0.031	0.000	0.000	0.000	0.000
29	A	30	GLY	0	0.019	-0.004	17.110	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	31	GLU	-1	-0.916	-0.956	12.209	-0.593	-0.593	0.000	0.000	0.000	0.000
31	A	32	LEU	0	0.034	0.011	10.771	-0.046	-0.046	0.000	0.000	0.000	0.000
32	A	33	ALA	0	0.000	0.000	13.763	0.023	0.023	0.000	0.000	0.000	0.000
33	A	34	ALA	0	0.007	0.016	15.419	0.020	0.020	0.000	0.000	0.000	0.000
34	A	35	LEU	0	-0.072	-0.033	9.630	0.011	0.011	0.000	0.000	0.000	0.000
35	A	36	VAL	0	-0.023	-0.019	13.977	0.019	0.019	0.000	0.000	0.000	0.000
36	A	37	GLY	0	-0.025	0.013	16.749	0.039	0.039	0.000	0.000	0.000	0.000
37	A	38	LEU	0	-0.038	-0.014	19.282	0.033	0.033	0.000	0.000	0.000	0.000
38	A	39	VAL	0	0.022	0.006	20.569	-0.017	-0.017	0.000	0.000	0.000	0.000
39	A	40	THR	0	-0.031	-0.018	20.472	0.002	0.002	0.000	0.000	0.000	0.000
40	A	41	PRO	0	-0.038	-0.004	22.866	0.009	0.009	0.000	0.000	0.000	0.000
41	A	42	GLU	-1	-0.870	-0.952	25.543	-0.119	-0.119	0.000	0.000	0.000	0.000
42	A	43	ASN	0	-0.052	-0.051	27.842	0.006	0.006	0.000	0.000	0.000	0.000
43	A	44	LEU	0	0.087	0.046	25.149	0.001	0.001	0.000	0.000	0.000	0.000
44	A	45	LYS	1	0.906	0.942	28.311	0.070	0.070	0.000	0.000	0.000	0.000
45	A	46	ARG	1	0.888	0.964	29.865	0.105	0.105	0.000	0.000	0.000	0.000
46	A	47	ASP	-1	-0.854	-0.916	27.773	-0.102	-0.102	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.926	0.951	27.997	0.055	0.055	0.000	0.000	0.000	0.000
48	A	49	GLY	0	0.013	-0.001	27.388	0.002	0.002	0.000	0.000	0.000	0.000
49	A	50	TRP	0	0.068	0.033	19.587	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	51	ILE	0	0.004	-0.012	19.881	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	52	GLY	0	0.003	0.005	20.564	-0.008	-0.008	0.000	0.000	0.000	0.000
52	A	53	VAL	0	0.089	0.052	21.848	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	54	LEU	0	-0.021	0.000	16.422	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	55	LEU	0	-0.009	-0.022	16.105	-0.023	-0.023	0.000	0.000	0.000	0.000
55	A	56	GLU	-1	-0.907	-0.954	17.294	-0.083	-0.083	0.000	0.000	0.000	0.000
56	A	57	ILE	0	-0.038	0.005	16.659	0.004	0.004	0.000	0.000	0.000	0.000
57	A	58	TRP	0	-0.037	-0.028	9.590	-0.027	-0.027	0.000	0.000	0.000	0.000
58	A	59	LEU	0	-0.077	-0.024	14.199	0.008	0.008	0.000	0.000	0.000	0.000
59	A	60	GLY	0	0.046	-0.020	16.202	0.031	0.031	0.000	0.000	0.000	0.000
60	A	61	ALA	0	-0.012	-0.023	17.453	0.000	0.000	0.000	0.000	0.000	0.000
61	A	62	SER	0	0.030	0.041	20.506	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	63	ALA	0	0.012	0.002	22.193	0.008	0.008	0.000	0.000	0.000	0.000
63	A	64	GLY	0	0.007	0.010	25.056	0.006	0.006	0.000	0.000	0.000	0.000
64	A	65	SER	0	-0.035	-0.026	27.680	0.002	0.002	0.000	0.000	0.000	0.000
65	A	66	LYS	1	0.900	0.945	29.833	0.026	0.026	0.000	0.000	0.000	0.000
66	A	67	PRO	0	-0.008	0.015	27.127	0.005	0.005	0.000	0.000	0.000	0.000
67	A	68	GLU	-1	-0.907	-0.958	29.562	-0.040	-0.040	0.000	0.000	0.000	0.000
68	A	69	GLN	0	-0.034	-0.020	26.040	0.000	0.000	0.000	0.000	0.000	0.000
69	A	70	ASP	-1	-0.798	-0.888	22.759	-0.016	-0.016	0.000	0.000	0.000	0.000
70	A	71	PHE	0	-0.036	-0.050	19.666	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	72	ALA	0	-0.009	0.001	23.863	0.006	0.006	0.000	0.000	0.000	0.000
72	A	73	ALA	0	-0.035	-0.019	25.677	0.005	0.005	0.000	0.000	0.000	0.000
73	A	74	LEU	0	-0.013	0.002	20.837	0.005	0.005	0.000	0.000	0.000	0.000
74	A	75	GLY	0	-0.027	0.008	24.994	0.005	0.005	0.000	0.000	0.000	0.000
75	A	76	VAL	0	-0.045	-0.030	21.800	0.003	0.003	0.000	0.000	0.000	0.000
76	A	77	GLU	-1	-0.924	-0.960	24.465	-0.031	-0.031	0.000	0.000	0.000	0.000
77	A	78	LEU	0	0.014	0.016	19.505	0.003	0.003	0.000	0.000	0.000	0.000
78	A	79	LYS	1	0.870	0.935	22.484	0.030	0.030	0.000	0.000	0.000	0.000
79	A	80	THR	0	0.015	0.019	21.128	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	81	ILE	0	-0.048	-0.019	21.647	0.008	0.008	0.000	0.000	0.000	0.000
81	A	82	PRO	0	0.018	0.017	22.272	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	83	VAL	0	-0.009	-0.010	20.482	0.012	0.012	0.000	0.000	0.000	0.000
83	A	84	ASP	-1	-0.703	-0.855	23.319	-0.056	-0.056	0.000	0.000	0.000	0.000
84	A	85	SER	0	0.007	-0.002	20.986	0.001	0.001	0.000	0.000	0.000	0.000
85	A	86	LEU	0	-0.078	-0.044	20.771	0.002	0.002	0.000	0.000	0.000	0.000
86	A	87	GLY	0	-0.018	0.005	20.698	0.010	0.010	0.000	0.000	0.000	0.000
87	A	88	ARG	1	0.873	0.917	21.321	0.035	0.035	0.000	0.000	0.000	0.000
88	A	89	PRO	0	-0.009	0.005	24.953	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	90	LEU	0	-0.013	0.011	25.977	0.004	0.004	0.000	0.000	0.000	0.000
90	A	91	GLU	-1	-0.987	-1.006	28.584	-0.049	-0.049	0.000	0.000	0.000	0.000
91	A	92	THR	0	-0.080	-0.027	30.371	0.004	0.004	0.000	0.000	0.000	0.000
92	A	93	THR	0	0.056	0.024	28.259	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	94	PHE	0	-0.020	-0.009	30.552	0.004	0.004	0.000	0.000	0.000	0.000
94	A	95	VAL	0	0.020	0.015	30.753	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	96	CYS	0	-0.027	-0.017	32.573	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	97	VAL	0	-0.009	-0.006	35.241	0.000	0.000	0.000	0.000	0.000	0.000
97	A	98	ALA	0	-0.008	0.012	38.594	0.002	0.002	0.000	0.000	0.000	0.000
98	A	99	PRO	0	-0.036	-0.012	41.647	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	100	LEU	0	0.024	-0.019	44.583	0.001	0.001	0.000	0.000	0.000	0.000
100	A	101	THR	0	-0.003	0.014	47.999	0.001	0.001	0.000	0.000	0.000	0.000
101	A	102	GLY	0	0.013	-0.002	48.328	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	103	ASN	0	0.013	0.011	46.091	0.000	0.000	0.000	0.000	0.000	0.000
103	A	104	SER	0	0.046	0.018	47.792	0.001	0.001	0.000	0.000	0.000	0.000
104	A	105	GLY	0	-0.025	-0.015	49.348	0.000	0.000	0.000	0.000	0.000	0.000
105	A	106	VAL	0	-0.023	0.011	43.640	0.001	0.001	0.000	0.000	0.000	0.000
106	A	107	THR	0	0.033	0.019	44.662	0.000	0.000	0.000	0.000	0.000	0.000
107	A	108	TRP	0	0.067	0.025	36.511	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	109	GLU	-1	-0.872	-0.956	39.979	0.005	0.005	0.000	0.000	0.000	0.000
109	A	110	THR	0	-0.048	-0.029	39.580	0.000	0.000	0.000	0.000	0.000	0.000
110	A	111	SER	0	-0.007	0.023	39.030	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	112	HIS	0	0.028	-0.023	36.292	0.001	0.001	0.000	0.000	0.000	0.000
112	A	113	VAL	0	0.010	0.005	34.791	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	114	ARG	1	1.036	1.028	33.929	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	115	HIS	0	-0.030	-0.015	31.906	0.004	0.004	0.000	0.000	0.000	0.000
115	A	116	LYS	1	0.909	0.937	30.636	0.022	0.022	0.000	0.000	0.000	0.000
116	A	117	LEU	0	-0.016	-0.010	29.347	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	118	LYS	1	0.910	0.988	29.933	0.001	0.001	0.000	0.000	0.000	0.000
118	A	119	ARG	1	0.854	0.930	22.779	-0.039	-0.039	0.000	0.000	0.000	0.000
119	A	120	VAL	0	-0.029	0.003	23.937	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	121	LEU	0	0.036	0.030	17.062	0.008	0.008	0.000	0.000	0.000	0.000
121	A	122	TRP	0	-0.017	-0.014	21.048	-0.020	-0.020	0.000	0.000	0.000	0.000
122	A	123	ILE	0	0.054	0.013	16.202	0.005	0.005	0.000	0.000	0.000	0.000
123	A	124	PRO	0	-0.006	-0.014	17.144	-0.012	-0.012	0.000	0.000	0.000	0.000
124	A	125	VAL	0	0.029	0.011	17.582	-0.022	-0.022	0.000	0.000	0.000	0.000
125	A	126	GLU	-1	-0.780	-0.849	18.893	-0.131	-0.131	0.000	0.000	0.000	0.000
126	A	127	GLY	0	0.006	-0.017	21.257	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	128	GLU	-1	-0.868	-0.932	24.598	-0.065	-0.065	0.000	0.000	0.000	0.000
128	A	129	ARG	1	0.955	0.965	26.458	0.065	0.065	0.000	0.000	0.000	0.000
129	A	130	SER	0	-0.131	-0.070	28.402	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	131	ILE	0	0.061	0.046	22.326	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	132	PRO	0	0.038	0.029	24.013	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	133	LEU	0	0.009	-0.001	22.608	-0.009	-0.009	0.000	0.000	0.000	0.000
133	A	134	ALA	0	0.053	0.012	20.237	-0.010	-0.010	0.000	0.000	0.000	0.000
134	A	135	GLN	0	-0.008	-0.011	18.681	-0.024	-0.024	0.000	0.000	0.000	0.000
135	A	136	ARG	1	0.806	0.927	19.160	0.125	0.125	0.000	0.000	0.000	0.000
136	A	137	ARG	1	0.863	0.913	14.574	0.158	0.158	0.000	0.000	0.000	0.000
137	A	138	VAL	0	-0.009	0.016	12.974	0.054	0.054	0.000	0.000	0.000	0.000
138	A	139	GLY	0	0.004	0.008	13.808	-0.011	-0.011	0.000	0.000	0.000	0.000
139	A	140	SER	0	0.009	0.027	13.599	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	141	PRO	0	-0.026	-0.004	13.053	0.004	0.004	0.000	0.000	0.000	0.000
141	A	142	LEU	0	0.000	0.002	16.005	0.023	0.023	0.000	0.000	0.000	0.000
142	A	143	LEU	0	0.000	0.007	18.863	-0.014	-0.014	0.000	0.000	0.000	0.000
143	A	144	TRP	0	-0.034	-0.041	20.846	0.005	0.005	0.000	0.000	0.000	0.000
144	A	145	SER	0	0.006	-0.039	24.459	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	146	PRO	0	-0.066	0.004	28.010	0.003	0.003	0.000	0.000	0.000	0.000
146	A	147	ASN	0	0.054	0.036	31.161	0.000	0.000	0.000	0.000	0.000	0.000
147	A	148	GLU	-1	-0.840	-0.946	32.758	0.023	0.023	0.000	0.000	0.000	0.000
148	A	149	GLU	-1	-0.986	-0.999	36.107	0.024	0.024	0.000	0.000	0.000	0.000
149	A	150	GLU	-1	-0.953	-0.988	31.353	0.017	0.017	0.000	0.000	0.000	0.000
150	A	151	ASP	-1	-0.892	-0.980	35.064	0.008	0.008	0.000	0.000	0.000	0.000
151	A	152	ARG	1	0.968	0.995	36.452	-0.015	-0.015	0.000	0.000	0.000	0.000
152	A	153	GLN	0	0.003	0.002	38.112	0.000	0.000	0.000	0.000	0.000	0.000
153	A	154	LEU	0	-0.049	-0.029	33.438	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	155	ARG	1	0.826	0.923	38.127	-0.008	-0.008	0.000	0.000	0.000	0.000
155	A	156	GLU	-1	-0.907	-0.950	40.978	0.005	0.005	0.000	0.000	0.000	0.000
156	A	157	ASP	-1	-0.705	-0.839	39.724	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	158	TRP	0	-0.064	-0.044	39.620	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	159	GLU	-1	-0.876	-0.957	41.963	0.001	0.001	0.000	0.000	0.000	0.000
159	A	160	GLU	-1	-0.859	-0.905	45.385	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	161	LEU	0	-0.044	-0.045	41.664	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	162	MET	0	-0.056	-0.034	43.731	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	163	ASP	-1	-0.850	-0.911	46.500	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	164	MET	0	-0.068	-0.048	48.660	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	165	ILE	0	-0.078	-0.037	45.076	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	166	VAL	0	-0.015	0.001	49.398	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	167	LEU	0	-0.074	-0.026	51.819	0.000	0.000	0.000	0.000	0.000	0.000
167	A	168	GLY	0	0.018	0.022	53.509	0.000	0.000	0.000	0.000	0.000	0.000
168	A	169	GLN	0	-0.083	-0.036	52.305	0.000	0.000	0.000	0.000	0.000	0.000
169	A	170	VAL	0	0.116	0.039	47.623	0.000	0.000	0.000	0.000	0.000	0.000
170	A	171	GLU	-1	-0.890	-0.958	48.953	-0.016	-0.016	0.000	0.000	0.000	0.000
171	A	172	ARG	1	0.833	0.916	51.249	0.010	0.010	0.000	0.000	0.000	0.000
172	A	173	ILE	0	0.018	0.030	45.041	0.000	0.000	0.000	0.000	0.000	0.000
173	A	174	THR	0	-0.102	-0.038	45.920	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	175	ALA	0	-0.013	-0.034	41.473	0.000	0.000	0.000	0.000	0.000	0.000
175	A	176	ARG	1	0.882	0.922	42.649	0.012	0.012	0.000	0.000	0.000	0.000
176	A	177	HIS	0	0.090	0.072	44.925	0.000	0.000	0.000	0.000	0.000	0.000
177	A	178	GLY	0	0.061	0.046	41.670	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	179	GLU	-1	-0.917	-0.967	39.525	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	180	TYR	0	-0.102	-0.049	35.220	0.000	0.000	0.000	0.000	0.000	0.000
180	A	181	LEU	0	-0.029	-0.031	35.513	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	182	GLN	0	0.057	0.013	37.534	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	183	ILE	0	0.030	0.045	38.766	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	184	ARG	1	0.875	0.942	37.543	0.023	0.023	0.000	0.000	0.000	0.000
184	A	185	PRO	0	0.041	0.004	40.722	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	186	LYS	1	0.918	0.974	36.557	0.033	0.033	0.000	0.000	0.000	0.000
186	A	187	ALA	0	-0.057	-0.049	38.597	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	188	ALA	0	-0.002	0.012	38.508	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	189	ASN	0	-0.035	-0.010	41.348	0.002	0.002	0.000	0.000	0.000	0.000
189	A	190	ALA	0	0.058	0.023	44.045	0.000	0.000	0.000	0.000	0.000	0.000
190	A	191	LYS	1	0.927	0.946	42.751	0.035	0.035	0.000	0.000	0.000	0.000
191	A	192	ALA	0	0.002	0.021	44.860	0.001	0.001	0.000	0.000	0.000	0.000
192	A	193	LEU	0	0.006	-0.012	46.837	0.000	0.000	0.000	0.000	0.000	0.000
193	A	194	THR	0	-0.029	-0.012	46.513	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	195	GLU	-1	-0.948	-0.971	48.861	-0.014	-0.014	0.000	0.000	0.000	0.000
195	A	196	ALA	0	-0.001	-0.009	50.525	0.000	0.000	0.000	0.000	0.000	0.000
196	A	197	ILE	0	0.057	0.033	52.349	0.000	0.000	0.000	0.000	0.000	0.000
197	A	198	GLY	0	-0.012	-0.005	54.532	0.000	0.000	0.000	0.000	0.000	0.000
198	A	199	ALA	0	0.016	0.004	57.077	0.001	0.001	0.000	0.000	0.000	0.000
199	A	200	ARG	1	0.893	0.946	58.869	0.009	0.009	0.000	0.000	0.000	0.000
200	A	201	GLY	0	0.028	0.021	58.910	0.000	0.000	0.000	0.000	0.000	0.000
201	A	202	GLU	-1	-0.885	-0.949	59.477	-0.010	-0.010	0.000	0.000	0.000	0.000
202	A	203	ARG	1	1.003	1.007	56.502	0.014	0.014	0.000	0.000	0.000	0.000
203	A	204	ILE	0	-0.035	-0.009	52.655	0.000	0.000	0.000	0.000	0.000	0.000
204	A	205	LEU	0	-0.038	-0.017	52.951	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	206	THR	0	0.049	0.022	48.749	0.000	0.000	0.000	0.000	0.000	0.000
206	A	207	LEU	0	0.010	0.016	45.332	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	208	PRO	0	0.038	0.006	42.802	0.001	0.001	0.000	0.000	0.000	0.000
208	A	209	ARG	1	0.876	0.948	42.096	0.016	0.016	0.000	0.000	0.000	0.000
209	A	210	GLY	0	-0.010	-0.007	38.281	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	211	PHE	0	0.063	0.038	37.039	0.000	0.000	0.000	0.000	0.000	0.000
211	A	212	TYR	0	-0.054	-0.051	33.904	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	213	LEU	0	0.052	0.031	30.162	0.002	0.002	0.000	0.000	0.000	0.000
213	A	214	LYS	1	0.889	0.957	33.020	0.002	0.002	0.000	0.000	0.000	0.000
214	A	215	LYS	1	0.966	0.983	30.654	0.026	0.026	0.000	0.000	0.000	0.000
215	A	216	ASN	0	-0.004	-0.016	30.670	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	217	PHE	0	0.078	0.054	30.876	0.002	0.002	0.000	0.000	0.000	0.000
217	A	218	THR	0	0.040	0.010	27.001	0.004	0.004	0.000	0.000	0.000	0.000
218	A	219	SER	0	-0.061	-0.050	26.533	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	220	ALA	0	0.002	0.005	27.027	0.002	0.002	0.000	0.000	0.000	0.000
220	A	221	LEU	0	-0.034	-0.006	24.303	0.005	0.005	0.000	0.000	0.000	0.000
221	A	222	LEU	0	-0.014	-0.007	21.018	0.005	0.005	0.000	0.000	0.000	0.000
222	A	223	ALA	0	-0.010	-0.005	22.272	0.005	0.005	0.000	0.000	0.000	0.000
223	A	224	ARG	1	0.984	0.983	24.657	-0.033	-0.033	0.000	0.000	0.000	0.000
224	A	225	HIS	0	-0.013	0.001	18.610	0.001	0.001	0.000	0.000	0.000	0.000
225	A	226	PHE	0	-0.021	-0.002	18.876	0.010	0.010	0.000	0.000	0.000	0.000
226	A	227	LEU	0	-0.071	-0.028	23.218	0.001	0.001	0.000	0.000	0.000	0.000
227	A	228	ILE	0	0.006	0.009	25.772	0.006	0.006	0.000	0.000	0.000	0.000
228	A	229	GLN	-1	-0.966	-0.974	28.269	0.044	0.044	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ACE )