FMO DATABASE

FMODB ID: 8JZNY

Calculation Name: 1EG3-A-Xray309

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1EG3

Chain ID: A

ChEMBL ID:

UniProt ID: P11532

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	261
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-3629281.04138
FMO2-HF: Nuclear repulsion	3523110.345323
FMO2-HF: Total energy	-106170.696057
FMO2-MP2: Total energy	-106474.974279

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:46:ACE )

Summations of interaction energy for fragment #1(A:46: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.
4.112	5.105	0.021	-0.435	-0.579	0

Interaction energy analysis for fragmet #1(A:46:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.067 / q_NPA : 0.023

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	48	ALA	0	0.084	0.036	3.886	0.865	1.643	-0.002	-0.316	-0.460
4	A	49	SER	0	0.018	0.012	6.198	0.321	0.321	0.000	0.000	0.000
5	A	50	GLN	0	0.045	0.007	5.788	0.177	0.177	0.000	0.000	0.000
6	A	51	HIS	0	0.006	0.005	5.491	0.091	0.091	0.000	0.000	0.000
7	A	52	PHE	0	0.010	0.015	9.743	0.080	0.080	0.000	0.000	0.000
8	A	53	LEU	0	0.010	-0.003	11.446	0.059	0.059	0.000	0.000	0.000
9	A	54	SER	0	-0.064	-0.019	10.933	0.068	0.068	0.000	0.000	0.000
10	A	55	THR	0	0.018	0.004	12.823	0.037	0.037	0.000	0.000	0.000
11	A	56	SER	0	-0.092	-0.028	15.903	0.022	0.022	0.000	0.000	0.000
12	A	57	VAL	0	-0.021	-0.012	16.371	0.013	0.013	0.000	0.000	0.000
13	A	58	GLN	0	0.044	0.009	18.430	-0.004	-0.004	0.000	0.000	0.000
14	A	59	GLY	0	-0.006	0.003	20.422	0.001	0.001	0.000	0.000	0.000
15	A	60	PRO	0	0.039	0.024	21.651	0.006	0.006	0.000	0.000	0.000
16	A	61	TRP	0	-0.019	-0.019	18.962	0.012	0.012	0.000	0.000	0.000
17	A	62	GLU	-1	-0.864	-0.924	12.968	0.181	0.181	0.000	0.000	0.000
18	A	63	ARG	1	0.816	0.911	10.031	0.261	0.261	0.000	0.000	0.000
19	A	64	ALA	0	0.014	0.011	9.736	0.038	0.038	0.000	0.000	0.000
20	A	65	ILE	0	-0.047	-0.029	5.862	-0.174	-0.174	0.000	0.000	0.000
21	A	66	SER	0	-0.013	0.002	7.890	0.163	0.163	0.000	0.000	0.000
22	A	67	PRO	0	0.048	0.002	7.655	-0.038	-0.038	0.000	0.000	0.000
23	A	68	ASN	0	-0.030	-0.004	8.457	-0.053	-0.053	0.000	0.000	0.000
24	A	69	LYS	1	0.899	0.930	3.404	2.440	2.655	0.023	-0.119	-0.119
25	A	70	VAL	0	-0.005	0.011	8.411	-0.055	-0.055	0.000	0.000	0.000
26	A	71	PRO	0	-0.004	-0.002	11.008	0.058	0.058	0.000	0.000	0.000
27	A	72	TYR	0	0.000	-0.006	10.810	0.034	0.034	0.000	0.000	0.000
28	A	73	TYR	0	-0.039	-0.054	13.635	0.002	0.002	0.000	0.000	0.000
29	A	74	ILE	0	0.015	0.003	13.529	0.009	0.009	0.000	0.000	0.000
30	A	75	ASN	0	0.005	0.001	17.404	-0.009	-0.009	0.000	0.000	0.000
31	A	76	HIS	0	0.023	-0.011	16.628	0.002	0.002	0.000	0.000	0.000
32	A	77	GLU	-1	-0.976	-0.984	21.734	0.035	0.035	0.000	0.000	0.000
33	A	78	THR	0	-0.049	-0.027	24.896	0.001	0.001	0.000	0.000	0.000
34	A	79	GLN	0	-0.018	0.000	22.386	0.001	0.001	0.000	0.000	0.000
35	A	80	THR	0	-0.025	-0.009	22.105	0.000	0.000	0.000	0.000	0.000
36	A	81	THR	0	-0.008	-0.004	17.235	0.012	0.012	0.000	0.000	0.000
37	A	82	CYS	0	-0.028	0.011	18.479	-0.008	-0.008	0.000	0.000	0.000
38	A	83	TRP	0	0.008	-0.006	13.582	0.002	0.002	0.000	0.000	0.000
39	A	84	ASP	-1	-0.847	-0.929	17.712	-0.059	-0.059	0.000	0.000	0.000
40	A	85	HIS	0	0.013	-0.006	17.890	0.022	0.022	0.000	0.000	0.000
41	A	86	PRO	0	0.024	0.012	19.438	0.002	0.002	0.000	0.000	0.000
42	A	87	LYS	1	1.003	0.987	22.602	0.052	0.052	0.000	0.000	0.000
43	A	88	MET	0	-0.036	-0.001	22.080	-0.001	-0.001	0.000	0.000	0.000
44	A	89	THR	0	-0.005	0.017	23.530	0.006	0.006	0.000	0.000	0.000
45	A	90	GLU	-1	-0.946	-0.974	25.850	-0.026	-0.026	0.000	0.000	0.000
46	A	91	LEU	0	0.010	0.005	27.454	0.001	0.001	0.000	0.000	0.000
47	A	92	TYR	0	0.036	-0.003	24.276	-0.001	-0.001	0.000	0.000	0.000
48	A	93	GLN	0	-0.010	-0.005	29.432	0.002	0.002	0.000	0.000	0.000
49	A	94	SER	0	-0.003	0.006	31.861	0.001	0.001	0.000	0.000	0.000
50	A	95	LEU	0	-0.007	-0.003	31.465	0.001	0.001	0.000	0.000	0.000
51	A	96	ALA	0	-0.002	0.001	34.884	0.000	0.000	0.000	0.000	0.000
52	A	97	ASP	-1	-0.884	-0.926	37.179	-0.021	-0.021	0.000	0.000	0.000
53	A	98	LEU	0	0.027	0.017	37.072	0.000	0.000	0.000	0.000	0.000
54	A	99	ASN	0	0.005	-0.016	37.717	-0.002	-0.002	0.000	0.000	0.000
55	A	100	ASN	0	-0.015	0.005	41.204	0.000	0.000	0.000	0.000	0.000
56	A	101	VAL	0	-0.049	-0.015	42.605	0.001	0.001	0.000	0.000	0.000
57	A	102	ARG	1	0.980	0.983	44.921	0.015	0.015	0.000	0.000	0.000
58	A	103	PHE	0	0.015	0.006	46.769	0.000	0.000	0.000	0.000	0.000
59	A	104	SER	0	0.082	0.016	42.645	-0.001	-0.001	0.000	0.000	0.000
60	A	105	ALA	0	0.028	0.022	41.675	-0.002	-0.002	0.000	0.000	0.000
61	A	106	TYR	0	0.048	0.016	41.624	-0.002	-0.002	0.000	0.000	0.000
62	A	107	ARG	1	0.802	0.900	39.707	0.021	0.021	0.000	0.000	0.000
63	A	108	THR	0	0.013	-0.002	36.236	-0.001	-0.001	0.000	0.000	0.000
64	A	109	ALA	0	0.013	0.016	36.907	-0.003	-0.003	0.000	0.000	0.000
65	A	110	MET	0	0.001	-0.001	37.815	-0.002	-0.002	0.000	0.000	0.000
66	A	111	LYS	1	0.832	0.915	34.424	0.025	0.025	0.000	0.000	0.000
67	A	112	LEU	0	0.007	-0.001	31.898	-0.003	-0.003	0.000	0.000	0.000
68	A	113	ARG	1	0.819	0.869	33.302	0.043	0.043	0.000	0.000	0.000
69	A	114	ARG	1	0.825	0.897	32.954	0.026	0.026	0.000	0.000	0.000
70	A	115	LEU	0	0.009	0.009	27.543	-0.002	-0.002	0.000	0.000	0.000
71	A	116	GLN	0	-0.007	-0.013	29.436	-0.001	-0.001	0.000	0.000	0.000
72	A	117	LYS	1	0.858	0.916	30.541	0.038	0.038	0.000	0.000	0.000
73	A	118	ALA	0	-0.011	0.018	28.412	-0.002	-0.002	0.000	0.000	0.000
74	A	119	LEU	0	-0.036	-0.018	24.585	-0.005	-0.005	0.000	0.000	0.000
75	A	120	CYS	0	0.036	0.039	26.906	-0.009	-0.009	0.000	0.000	0.000
76	A	121	LEU	0	-0.005	-0.006	26.258	-0.002	-0.002	0.000	0.000	0.000
77	A	122	ASP	-1	-0.898	-0.964	29.936	-0.062	-0.062	0.000	0.000	0.000
78	A	123	LEU	0	0.012	0.009	30.662	0.004	0.004	0.000	0.000	0.000
79	A	124	LEU	0	0.009	0.019	27.804	-0.001	-0.001	0.000	0.000	0.000
80	A	125	SER	0	-0.001	-0.006	31.636	0.003	0.003	0.000	0.000	0.000
81	A	126	LEU	0	0.060	0.014	32.464	-0.005	-0.005	0.000	0.000	0.000
82	A	127	SER	0	-0.010	0.001	32.931	-0.006	-0.006	0.000	0.000	0.000
83	A	128	ALA	0	0.068	0.038	30.330	-0.004	-0.004	0.000	0.000	0.000
84	A	129	ALA	0	0.017	0.008	28.295	-0.009	-0.009	0.000	0.000	0.000
85	A	130	CYS	0	-0.076	-0.049	28.121	-0.008	-0.008	0.000	0.000	0.000
86	A	131	ASP	-1	-0.751	-0.858	29.451	-0.102	-0.102	0.000	0.000	0.000
87	A	132	ALA	0	-0.025	-0.008	24.265	-0.009	-0.009	0.000	0.000	0.000
88	A	133	LEU	0	-0.061	-0.061	24.655	-0.014	-0.014	0.000	0.000	0.000
89	A	134	ASP	-1	-0.936	-0.965	25.689	-0.114	-0.114	0.000	0.000	0.000
90	A	135	GLN	0	-0.032	0.003	22.985	0.004	0.004	0.000	0.000	0.000
91	A	136	HIS	0	-0.064	-0.048	18.854	-0.029	-0.029	0.000	0.000	0.000
92	A	137	ASN	0	-0.049	-0.018	21.932	0.003	0.003	0.000	0.000	0.000
93	A	138	LEU	0	0.002	0.005	20.734	0.002	0.002	0.000	0.000	0.000
94	A	139	LYS	1	0.955	0.955	24.690	0.122	0.122	0.000	0.000	0.000
95	A	140	GLN	0	-0.066	-0.017	25.991	0.014	0.014	0.000	0.000	0.000
96	A	141	ASN	0	0.048	0.011	26.136	-0.015	-0.015	0.000	0.000	0.000
97	A	142	ASP	-1	-0.900	-0.951	27.060	-0.093	-0.093	0.000	0.000	0.000
98	A	143	GLN	0	0.009	0.006	23.036	-0.007	-0.007	0.000	0.000	0.000
99	A	144	PRO	0	-0.047	-0.023	19.029	0.000	0.000	0.000	0.000	0.000
100	A	145	MET	0	0.022	0.035	18.291	-0.001	-0.001	0.000	0.000	0.000
101	A	146	ASP	-1	-0.878	-0.958	12.930	-0.469	-0.469	0.000	0.000	0.000
102	A	147	ILE	0	0.034	0.012	11.313	-0.009	-0.009	0.000	0.000	0.000
103	A	148	LEU	0	-0.020	0.004	9.158	-0.025	-0.025	0.000	0.000	0.000
104	A	149	GLN	0	0.069	0.021	12.079	0.041	0.041	0.000	0.000	0.000
105	A	150	ILE	0	-0.019	0.005	15.688	0.040	0.040	0.000	0.000	0.000
106	A	151	ILE	0	-0.011	-0.009	11.540	0.016	0.016	0.000	0.000	0.000
107	A	152	ASN	0	-0.010	0.000	13.869	-0.002	-0.002	0.000	0.000	0.000
108	A	153	CYS	0	-0.023	0.008	16.455	0.042	0.042	0.000	0.000	0.000
109	A	154	LEU	0	0.007	-0.015	18.427	0.025	0.025	0.000	0.000	0.000
110	A	155	THR	0	0.011	-0.009	16.809	0.015	0.015	0.000	0.000	0.000
111	A	156	THR	0	0.013	0.040	19.344	0.017	0.017	0.000	0.000	0.000
112	A	157	ILE	0	-0.010	-0.008	22.159	0.019	0.019	0.000	0.000	0.000
113	A	158	TYR	0	-0.048	-0.071	21.555	0.011	0.011	0.000	0.000	0.000
114	A	159	ASP	-1	-0.856	-0.921	21.189	-0.179	-0.179	0.000	0.000	0.000
115	A	160	ARG	1	0.824	0.915	23.870	0.114	0.114	0.000	0.000	0.000
116	A	161	LEU	0	-0.059	-0.031	26.909	0.010	0.010	0.000	0.000	0.000
117	A	162	GLU	-1	-0.975	-1.003	25.555	-0.088	-0.088	0.000	0.000	0.000
118	A	163	GLN	0	0.007	0.013	27.619	-0.001	-0.001	0.000	0.000	0.000
119	A	164	GLU	-1	-0.969	-0.981	29.642	-0.081	-0.081	0.000	0.000	0.000
120	A	165	HIS	0	-0.039	-0.028	31.180	0.010	0.010	0.000	0.000	0.000
121	A	166	ASN	0	0.026	0.002	30.916	-0.004	-0.004	0.000	0.000	0.000
122	A	167	ASN	0	-0.035	-0.005	29.090	0.001	0.001	0.000	0.000	0.000
123	A	168	LEU	0	-0.021	-0.001	30.263	0.003	0.003	0.000	0.000	0.000
124	A	169	VAL	0	-0.005	-0.010	24.733	-0.001	-0.001	0.000	0.000	0.000
125	A	170	ASN	0	0.035	0.030	21.633	-0.014	-0.014	0.000	0.000	0.000
126	A	171	VAL	0	0.085	0.030	19.359	-0.004	-0.004	0.000	0.000	0.000
127	A	172	PRO	0	0.026	0.011	16.417	-0.013	-0.013	0.000	0.000	0.000
128	A	173	LEU	0	0.001	-0.004	17.877	-0.004	-0.004	0.000	0.000	0.000
129	A	174	CYS	0	-0.024	-0.010	20.249	0.006	0.006	0.000	0.000	0.000
130	A	175	VAL	0	0.014	0.013	16.318	-0.003	-0.003	0.000	0.000	0.000
131	A	176	ASP	-1	-0.731	-0.823	15.037	-0.201	-0.201	0.000	0.000	0.000
132	A	177	MET	0	-0.043	-0.012	17.502	0.017	0.017	0.000	0.000	0.000
133	A	178	CYS	0	0.018	0.017	20.913	0.009	0.009	0.000	0.000	0.000
134	A	179	LEU	0	0.009	0.014	13.815	-0.003	-0.003	0.000	0.000	0.000
135	A	180	ASN	0	-0.022	-0.015	18.494	0.010	0.010	0.000	0.000	0.000
136	A	181	TRP	0	0.017	0.016	19.308	0.011	0.011	0.000	0.000	0.000
137	A	182	LEU	0	0.008	-0.008	20.452	0.007	0.007	0.000	0.000	0.000
138	A	183	LEU	0	-0.048	-0.017	15.267	0.007	0.007	0.000	0.000	0.000
139	A	184	ASN	0	-0.038	-0.022	19.802	0.013	0.013	0.000	0.000	0.000
140	A	185	VAL	0	-0.089	-0.035	22.628	0.010	0.010	0.000	0.000	0.000
141	A	186	TYR	0	-0.064	-0.045	22.527	0.006	0.006	0.000	0.000	0.000
142	A	187	ASP	-1	-0.808	-0.906	17.117	-0.123	-0.123	0.000	0.000	0.000
143	A	188	THR	0	0.014	0.009	19.844	0.003	0.003	0.000	0.000	0.000
144	A	189	GLY	0	-0.017	-0.003	20.870	0.010	0.010	0.000	0.000	0.000
145	A	190	ARG	1	0.889	0.950	16.087	0.082	0.082	0.000	0.000	0.000
146	A	191	THR	0	-0.048	-0.042	15.454	0.001	0.001	0.000	0.000	0.000
147	A	192	GLY	0	0.031	0.012	13.225	-0.013	-0.013	0.000	0.000	0.000
148	A	193	ARG	1	0.900	0.942	14.158	0.093	0.093	0.000	0.000	0.000
149	A	194	ILE	0	0.023	0.024	16.959	0.028	0.028	0.000	0.000	0.000
150	A	195	ARG	1	0.836	0.910	20.475	0.074	0.074	0.000	0.000	0.000
151	A	196	VAL	0	0.045	0.024	22.752	-0.001	-0.001	0.000	0.000	0.000
152	A	197	LEU	0	-0.033	-0.024	24.205	0.003	0.003	0.000	0.000	0.000
153	A	198	SER	0	-0.009	-0.013	24.238	0.004	0.004	0.000	0.000	0.000
154	A	199	PHE	0	0.024	0.023	21.106	0.004	0.004	0.000	0.000	0.000
155	A	200	LYS	1	0.839	0.910	24.307	0.117	0.117	0.000	0.000	0.000
156	A	201	THR	0	-0.011	-0.012	27.616	0.008	0.008	0.000	0.000	0.000
157	A	202	GLY	0	0.010	0.015	26.946	0.007	0.007	0.000	0.000	0.000
158	A	203	ILE	0	0.030	0.013	23.970	0.006	0.006	0.000	0.000	0.000
159	A	204	ILE	0	-0.007	-0.011	27.853	0.006	0.006	0.000	0.000	0.000
160	A	205	SER	0	-0.008	-0.008	31.204	0.008	0.008	0.000	0.000	0.000
161	A	206	LEU	0	-0.014	-0.002	29.114	0.007	0.007	0.000	0.000	0.000
162	A	207	CYS	0	-0.041	0.032	31.350	0.002	0.002	0.000	0.000	0.000
163	A	208	LYS	1	0.925	0.954	32.655	0.070	0.070	0.000	0.000	0.000
164	A	209	ALA	0	-0.058	-0.032	35.784	0.003	0.003	0.000	0.000	0.000
165	A	210	HIS	0	0.115	0.054	37.782	0.002	0.002	0.000	0.000	0.000
166	A	211	LEU	0	0.001	-0.002	39.973	-0.002	-0.002	0.000	0.000	0.000
167	A	212	GLU	-1	-0.886	-0.954	40.720	-0.042	-0.042	0.000	0.000	0.000
168	A	213	ASP	-1	-0.845	-0.922	39.242	-0.054	-0.054	0.000	0.000	0.000
169	A	214	LYS	1	0.749	0.862	35.234	0.058	0.058	0.000	0.000	0.000
170	A	215	TYR	0	0.015	-0.004	37.097	-0.002	-0.002	0.000	0.000	0.000
171	A	216	ARG	1	0.935	0.963	39.344	0.044	0.044	0.000	0.000	0.000
172	A	217	TYR	0	0.022	0.020	30.778	-0.001	-0.001	0.000	0.000	0.000
173	A	218	LEU	0	0.034	-0.002	32.373	-0.003	-0.003	0.000	0.000	0.000
174	A	219	PHE	0	-0.002	0.008	35.450	-0.001	-0.001	0.000	0.000	0.000
175	A	220	LYS	1	0.932	0.967	35.787	0.070	0.070	0.000	0.000	0.000
176	A	221	GLN	0	-0.059	-0.014	31.686	-0.007	-0.007	0.000	0.000	0.000
177	A	222	VAL	0	0.010	0.008	33.511	-0.003	-0.003	0.000	0.000	0.000
178	A	223	ALA	0	-0.025	-0.007	35.509	0.003	0.003	0.000	0.000	0.000
179	A	224	SER	0	-0.035	-0.024	37.714	-0.004	-0.004	0.000	0.000	0.000
180	A	225	SER	0	0.026	0.010	39.059	0.000	0.000	0.000	0.000	0.000
181	A	226	THR	0	-0.029	-0.028	39.901	-0.001	-0.001	0.000	0.000	0.000
182	A	227	GLY	0	0.004	0.010	41.924	0.002	0.002	0.000	0.000	0.000
183	A	228	PHE	0	0.022	0.025	42.976	0.001	0.001	0.000	0.000	0.000
184	A	229	CYS	0	-0.045	-0.018	40.505	-0.004	-0.004	0.000	0.000	0.000
185	A	230	ASP	-1	-0.764	-0.880	40.874	-0.040	-0.040	0.000	0.000	0.000
186	A	231	GLN	0	0.025	-0.008	41.611	-0.002	-0.002	0.000	0.000	0.000
187	A	232	ARG	1	0.987	1.008	34.505	0.050	0.050	0.000	0.000	0.000
188	A	233	ARG	1	0.886	0.934	36.819	0.049	0.049	0.000	0.000	0.000
189	A	234	LEU	0	0.053	0.031	36.906	-0.003	-0.003	0.000	0.000	0.000
190	A	235	GLY	0	0.048	0.011	37.614	-0.001	-0.001	0.000	0.000	0.000
191	A	236	LEU	0	-0.059	-0.027	31.970	-0.002	-0.002	0.000	0.000	0.000
192	A	237	LEU	0	0.046	0.033	32.825	-0.003	-0.003	0.000	0.000	0.000
193	A	238	LEU	0	0.000	-0.008	34.242	-0.001	-0.001	0.000	0.000	0.000
194	A	239	HIS	0	-0.004	0.008	29.428	-0.002	-0.002	0.000	0.000	0.000
195	A	240	ASP	-1	-0.714	-0.862	28.374	-0.082	-0.082	0.000	0.000	0.000
196	A	241	SER	0	-0.003	0.004	30.482	-0.003	-0.003	0.000	0.000	0.000
197	A	242	ILE	0	-0.028	-0.020	32.859	0.001	0.001	0.000	0.000	0.000
198	A	243	GLN	0	-0.024	-0.012	28.281	0.005	0.005	0.000	0.000	0.000
199	A	244	ILE	0	0.023	0.016	29.331	0.001	0.001	0.000	0.000	0.000
200	A	245	PRO	0	-0.013	-0.001	30.844	0.002	0.002	0.000	0.000	0.000
201	A	246	ARG	1	0.872	0.935	29.261	0.040	0.040	0.000	0.000	0.000
202	A	247	GLN	0	0.012	0.016	26.200	0.002	0.002	0.000	0.000	0.000
203	A	248	LEU	0	-0.019	0.000	29.416	0.003	0.003	0.000	0.000	0.000
204	A	249	GLY	0	-0.011	0.000	31.970	0.004	0.004	0.000	0.000	0.000
205	A	250	GLU	-1	-0.763	-0.850	33.974	-0.022	-0.022	0.000	0.000	0.000
206	A	251	VAL	0	-0.012	-0.019	34.866	0.000	0.000	0.000	0.000	0.000
207	A	252	ALA	0	0.006	0.004	36.871	0.000	0.000	0.000	0.000	0.000
208	A	253	SER	0	-0.029	-0.005	40.193	0.002	0.002	0.000	0.000	0.000
209	A	254	PHE	0	-0.046	-0.021	38.119	0.000	0.000	0.000	0.000	0.000
210	A	255	GLY	0	0.021	0.012	40.582	-0.002	-0.002	0.000	0.000	0.000
211	A	256	GLY	0	0.002	0.013	38.834	0.001	0.001	0.000	0.000	0.000
212	A	257	SER	0	0.007	-0.018	34.529	-0.002	-0.002	0.000	0.000	0.000
213	A	258	ASN	0	-0.022	0.002	35.658	-0.004	-0.004	0.000	0.000	0.000
214	A	259	ILE	0	0.075	0.032	36.353	0.002	0.002	0.000	0.000	0.000
215	A	260	GLU	-1	-0.909	-0.957	39.127	-0.033	-0.033	0.000	0.000	0.000
216	A	261	PRO	0	-0.034	-0.027	41.405	0.000	0.000	0.000	0.000	0.000
217	A	262	SER	0	0.009	0.004	41.430	0.001	0.001	0.000	0.000	0.000
218	A	263	VAL	0	0.019	0.018	40.317	0.000	0.000	0.000	0.000	0.000
219	A	264	ARG	1	0.988	0.994	43.224	0.025	0.025	0.000	0.000	0.000
220	A	265	SER	0	-0.011	0.002	46.588	0.001	0.001	0.000	0.000	0.000
221	A	266	CYS	0	0.004	0.019	44.452	0.000	0.000	0.000	0.000	0.000
222	A	267	PHE	0	0.033	-0.003	43.570	0.000	0.000	0.000	0.000	0.000
223	A	268	GLN	0	-0.021	-0.007	48.493	0.001	0.001	0.000	0.000	0.000
224	A	269	PHE	0	-0.029	-0.002	49.882	0.001	0.001	0.000	0.000	0.000
225	A	270	ALA	0	-0.003	0.005	49.676	0.000	0.000	0.000	0.000	0.000
226	A	271	ASN	0	-0.047	-0.032	51.820	0.001	0.001	0.000	0.000	0.000
227	A	272	ASN	0	-0.051	-0.030	51.702	0.000	0.000	0.000	0.000	0.000
228	A	273	LYS	1	0.922	0.970	51.233	0.025	0.025	0.000	0.000	0.000
229	A	274	PRO	0	0.022	0.003	48.842	-0.001	-0.001	0.000	0.000	0.000
230	A	275	GLU	-1	-0.969	-0.991	45.282	-0.039	-0.039	0.000	0.000	0.000
231	A	276	ILE	0	-0.031	-0.001	43.952	0.001	0.001	0.000	0.000	0.000
232	A	277	GLU	-1	-0.843	-0.935	45.291	-0.038	-0.038	0.000	0.000	0.000
233	A	278	ALA	0	-0.004	-0.016	43.413	0.001	0.001	0.000	0.000	0.000
234	A	279	ALA	0	0.010	0.002	44.872	0.000	0.000	0.000	0.000	0.000
235	A	280	LEU	0	0.057	0.040	48.020	0.001	0.001	0.000	0.000	0.000
236	A	281	PHE	0	0.020	-0.002	39.887	0.001	0.001	0.000	0.000	0.000
237	A	282	LEU	0	-0.034	-0.029	43.483	0.000	0.000	0.000	0.000	0.000
238	A	283	ASP	-1	-0.892	-0.937	46.164	-0.030	-0.030	0.000	0.000	0.000
239	A	284	TRP	0	-0.045	-0.032	42.360	0.000	0.000	0.000	0.000	0.000
240	A	285	MET	0	-0.031	-0.019	41.833	0.001	0.001	0.000	0.000	0.000
241	A	286	ARG	1	0.927	0.985	45.630	0.029	0.029	0.000	0.000	0.000
242	A	287	LEU	0	-0.052	-0.041	48.663	0.001	0.001	0.000	0.000	0.000
243	A	288	GLU	-1	-0.895	-0.930	45.506	-0.030	-0.030	0.000	0.000	0.000
244	A	289	PRO	0	0.036	0.034	43.779	0.001	0.001	0.000	0.000	0.000
245	A	290	GLN	0	0.016	-0.009	43.518	-0.002	-0.002	0.000	0.000	0.000
246	A	291	SER	0	0.013	0.004	39.352	-0.001	-0.001	0.000	0.000	0.000
247	A	292	MET	0	-0.011	-0.013	37.112	-0.003	-0.003	0.000	0.000	0.000
248	A	293	VAL	0	0.025	0.023	39.900	-0.002	-0.002	0.000	0.000	0.000
249	A	294	TRP	0	0.021	0.002	33.903	0.000	0.000	0.000	0.000	0.000
250	A	295	LEU	0	-0.030	-0.004	36.523	-0.001	-0.001	0.000	0.000	0.000
251	A	296	PRO	0	0.022	0.011	38.974	0.000	0.000	0.000	0.000	0.000
252	A	297	VAL	0	-0.016	-0.015	42.139	0.001	0.001	0.000	0.000	0.000
253	A	298	LEU	0	0.024	0.017	35.386	0.001	0.001	0.000	0.000	0.000
254	A	299	HIS	0	0.008	0.016	38.782	-0.003	-0.003	0.000	0.000	0.000
255	A	300	ARG	1	0.817	0.898	41.572	0.031	0.031	0.000	0.000	0.000
256	A	301	VAL	0	-0.028	-0.018	40.442	0.001	0.001	0.000	0.000	0.000
257	A	302	ALA	0	-0.024	-0.010	39.635	0.001	0.001	0.000	0.000	0.000
258	A	303	ALA	0	-0.023	-0.014	41.524	0.001	0.001	0.000	0.000	0.000
259	A	304	ALA	0	-0.083	-0.037	44.923	0.001	0.001	0.000	0.000	0.000
260	A	305	GLU	-1	-0.918	-0.952	44.267	-0.031	-0.031	0.000	0.000	0.000
261	A	306	THR	-1	-0.826	-0.863	39.265	-0.043	-0.043	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:46:ACE )