FMO DATABASE

FMODB ID: 9Y6L2

Calculation Name: 1FLK-A-Xray309

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1FLK

Chain ID: A

ChEMBL ID:

UniProt ID: Q13114

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	206
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2113231.307149
FMO2-HF: Nuclear repulsion	2030803.424782
FMO2-HF: Total energy	-82427.882367
FMO2-MP2: Total energy	-82664.66014

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:299:ACE )

Summations of interaction energy for fragment #1(A:299: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.
0.868	2.048	-0.004	-0.513	-0.663	-0.001

Interaction energy analysis for fragmet #1(A:299:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.002 / q_NPA : -0.011

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	301	GLU	-1	-0.806	-0.897	3.797	0.478	1.658	-0.004	-0.513	-0.663	-0.001
4	A	302	SER	0	-0.025	-0.015	5.705	0.104	0.104	0.000	0.000	0.000	0.000
5	A	303	VAL	0	-0.086	-0.083	6.752	0.156	0.156	0.000	0.000	0.000	0.000
6	A	304	ASP	-1	-0.764	-0.899	7.620	-0.948	-0.948	0.000	0.000	0.000	0.000
7	A	305	LYS	1	0.886	0.938	8.462	0.482	0.482	0.000	0.000	0.000	0.000
8	A	306	SER	0	-0.095	-0.005	10.640	0.110	0.110	0.000	0.000	0.000	0.000
9	A	307	ALA	0	-0.030	-0.021	9.415	0.126	0.126	0.000	0.000	0.000	0.000
10	A	308	GLY	0	0.122	0.058	9.785	-0.155	-0.155	0.000	0.000	0.000	0.000
11	A	309	GLN	0	-0.030	0.018	12.090	0.119	0.119	0.000	0.000	0.000	0.000
12	A	310	VAL	0	0.028	-0.017	14.723	0.067	0.067	0.000	0.000	0.000	0.000
13	A	311	ALA	0	0.014	0.006	14.920	0.045	0.045	0.000	0.000	0.000	0.000
14	A	312	ARG	1	0.915	0.971	16.824	0.202	0.202	0.000	0.000	0.000	0.000
15	A	313	ASN	0	0.040	0.003	19.321	0.039	0.039	0.000	0.000	0.000	0.000
16	A	314	THR	0	0.014	-0.014	19.220	0.019	0.019	0.000	0.000	0.000	0.000
17	A	315	GLY	0	0.025	0.021	21.683	0.015	0.015	0.000	0.000	0.000	0.000
18	A	316	LEU	0	-0.078	-0.003	23.227	0.016	0.016	0.000	0.000	0.000	0.000
19	A	317	LEU	0	0.001	0.014	23.661	0.012	0.012	0.000	0.000	0.000	0.000
20	A	318	GLU	-1	-0.835	-0.916	23.420	-0.104	-0.104	0.000	0.000	0.000	0.000
21	A	319	SER	0	-0.009	-0.028	27.044	0.010	0.010	0.000	0.000	0.000	0.000
22	A	320	GLN	0	-0.065	-0.039	29.494	0.013	0.013	0.000	0.000	0.000	0.000
23	A	321	LEU	0	0.015	0.002	28.721	0.006	0.006	0.000	0.000	0.000	0.000
24	A	322	SER	0	0.015	0.002	31.411	0.006	0.006	0.000	0.000	0.000	0.000
25	A	323	ARG	1	0.869	0.945	33.070	0.068	0.068	0.000	0.000	0.000	0.000
26	A	324	HIS	0	-0.009	-0.024	34.727	0.007	0.007	0.000	0.000	0.000	0.000
27	A	325	ASP	-1	-0.882	-0.930	34.951	-0.045	-0.045	0.000	0.000	0.000	0.000
28	A	326	GLN	0	0.056	0.025	36.861	0.001	0.001	0.000	0.000	0.000	0.000
29	A	327	MET	0	-0.029	0.055	39.555	0.004	0.004	0.000	0.000	0.000	0.000
30	A	328	LEU	0	0.056	0.031	38.891	0.003	0.003	0.000	0.000	0.000	0.000
31	A	329	SER	0	-0.006	-0.009	41.499	0.002	0.002	0.000	0.000	0.000	0.000
32	A	330	VAL	0	-0.012	-0.032	43.371	0.002	0.002	0.000	0.000	0.000	0.000
33	A	331	HIS	0	-0.136	-0.114	44.715	0.002	0.002	0.000	0.000	0.000	0.000
34	A	332	ASP	-1	-0.896	-0.945	45.487	-0.028	-0.028	0.000	0.000	0.000	0.000
35	A	333	ILE	0	-0.043	-0.020	46.515	0.002	0.002	0.000	0.000	0.000	0.000
36	A	334	ARG	1	0.899	0.957	48.775	0.030	0.030	0.000	0.000	0.000	0.000
37	A	335	LEU	0	-0.035	-0.020	49.385	0.001	0.001	0.000	0.000	0.000	0.000
38	A	336	ALA	0	0.062	0.043	51.907	0.001	0.001	0.000	0.000	0.000	0.000
39	A	337	ASP	-1	-0.929	-0.965	53.524	-0.021	-0.021	0.000	0.000	0.000	0.000
40	A	338	MET	0	-0.076	-0.049	54.384	0.001	0.001	0.000	0.000	0.000	0.000
41	A	339	ASP	-1	-0.837	-0.898	56.268	-0.020	-0.020	0.000	0.000	0.000	0.000
42	A	340	LEU	0	0.023	0.011	58.957	0.001	0.001	0.000	0.000	0.000	0.000
43	A	341	ARG	1	0.932	0.967	58.701	0.021	0.021	0.000	0.000	0.000	0.000
44	A	342	PHE	0	0.019	0.009	59.982	0.000	0.000	0.000	0.000	0.000	0.000
45	A	343	GLN	0	0.002	0.018	62.306	0.000	0.000	0.000	0.000	0.000	0.000
46	A	344	VAL	0	-0.109	-0.073	63.986	0.001	0.001	0.000	0.000	0.000	0.000
47	A	345	LEU	0	-0.026	-0.014	66.195	0.001	0.001	0.000	0.000	0.000	0.000
48	A	346	GLU	-1	-0.939	-0.980	65.377	-0.016	-0.016	0.000	0.000	0.000	0.000
49	A	347	THR	0	-0.113	-0.053	68.733	0.001	0.001	0.000	0.000	0.000	0.000
50	A	348	ALA	0	0.010	0.032	70.784	0.001	0.001	0.000	0.000	0.000	0.000
51	A	349	SER	0	-0.034	-0.047	72.410	0.000	0.000	0.000	0.000	0.000	0.000
52	A	350	TYR	0	0.004	-0.017	71.512	0.000	0.000	0.000	0.000	0.000	0.000
53	A	351	ASN	0	0.074	0.035	78.045	0.000	0.000	0.000	0.000	0.000	0.000
54	A	352	GLY	0	0.053	0.019	80.227	0.000	0.000	0.000	0.000	0.000	0.000
55	A	353	VAL	0	-0.089	-0.033	81.255	0.000	0.000	0.000	0.000	0.000	0.000
56	A	354	LEU	0	0.049	0.052	74.338	0.000	0.000	0.000	0.000	0.000	0.000
57	A	355	ILE	0	-0.008	-0.016	76.616	0.001	0.001	0.000	0.000	0.000	0.000
58	A	356	TRP	0	0.076	0.040	69.129	0.000	0.000	0.000	0.000	0.000	0.000
59	A	357	LYS	1	0.876	0.930	70.295	0.011	0.011	0.000	0.000	0.000	0.000
60	A	358	ILE	0	-0.029	-0.004	69.434	0.000	0.000	0.000	0.000	0.000	0.000
61	A	359	ARG	1	0.998	0.988	66.672	0.013	0.013	0.000	0.000	0.000	0.000
62	A	360	ASP	-1	-0.837	-0.913	64.047	-0.011	-0.011	0.000	0.000	0.000	0.000
63	A	361	TYR	0	-0.052	-0.058	67.621	0.000	0.000	0.000	0.000	0.000	0.000
64	A	362	LYS	1	1.052	1.018	68.608	0.007	0.007	0.000	0.000	0.000	0.000
65	A	363	ARG	1	0.903	0.965	61.306	0.011	0.011	0.000	0.000	0.000	0.000
66	A	364	ARG	1	0.889	0.954	63.496	0.011	0.011	0.000	0.000	0.000	0.000
67	A	365	LYS	1	0.819	0.902	66.768	0.006	0.006	0.000	0.000	0.000	0.000
68	A	366	GLN	0	-0.010	-0.035	66.033	0.000	0.000	0.000	0.000	0.000	0.000
69	A	367	GLU	-1	-0.871	-0.941	62.083	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	368	ALA	0	-0.008	0.020	65.079	0.000	0.000	0.000	0.000	0.000	0.000
71	A	369	VAL	0	-0.043	-0.034	68.041	0.000	0.000	0.000	0.000	0.000	0.000
72	A	370	MET	0	-0.093	-0.037	62.446	0.000	0.000	0.000	0.000	0.000	0.000
73	A	371	GLY	0	0.018	0.006	63.652	0.000	0.000	0.000	0.000	0.000	0.000
74	A	372	LYS	1	0.949	0.980	58.946	0.008	0.008	0.000	0.000	0.000	0.000
75	A	373	THR	0	-0.036	-0.036	61.419	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	374	LEU	0	-0.008	0.013	64.090	0.000	0.000	0.000	0.000	0.000	0.000
77	A	375	SER	0	-0.035	-0.028	66.925	0.000	0.000	0.000	0.000	0.000	0.000
78	A	376	LEU	0	-0.032	-0.012	66.133	0.000	0.000	0.000	0.000	0.000	0.000
79	A	377	TYR	0	0.056	0.009	66.829	0.001	0.001	0.000	0.000	0.000	0.000
80	A	378	SER	0	-0.010	0.000	68.369	0.000	0.000	0.000	0.000	0.000	0.000
81	A	379	GLN	0	-0.028	-0.007	68.551	0.000	0.000	0.000	0.000	0.000	0.000
82	A	380	PRO	0	-0.022	-0.040	67.999	0.000	0.000	0.000	0.000	0.000	0.000
83	A	381	PHE	0	-0.022	0.016	71.105	0.000	0.000	0.000	0.000	0.000	0.000
84	A	382	TYR	0	0.021	0.002	70.623	0.000	0.000	0.000	0.000	0.000	0.000
85	A	383	THR	0	0.026	0.002	77.128	0.000	0.000	0.000	0.000	0.000	0.000
86	A	384	GLY	0	0.125	0.068	79.270	0.000	0.000	0.000	0.000	0.000	0.000
87	A	385	TYR	0	-0.023	-0.023	75.660	0.000	0.000	0.000	0.000	0.000	0.000
88	A	386	PHE	0	-0.024	0.000	74.074	0.000	0.000	0.000	0.000	0.000	0.000
89	A	387	GLY	0	0.004	0.014	77.381	0.000	0.000	0.000	0.000	0.000	0.000
90	A	388	TYR	0	-0.012	-0.025	77.113	0.000	0.000	0.000	0.000	0.000	0.000
91	A	389	LYS	1	0.968	1.003	68.103	0.014	0.014	0.000	0.000	0.000	0.000
92	A	390	MET	0	-0.102	-0.037	74.617	0.001	0.001	0.000	0.000	0.000	0.000
93	A	391	CYS	0	0.036	-0.012	71.606	0.000	0.000	0.000	0.000	0.000	0.000
94	A	392	ALA	0	0.004	0.023	73.325	0.000	0.000	0.000	0.000	0.000	0.000
95	A	393	ARG	1	0.899	0.960	68.044	0.009	0.009	0.000	0.000	0.000	0.000
96	A	394	VAL	0	0.017	0.008	71.333	0.000	0.000	0.000	0.000	0.000	0.000
97	A	395	TYR	0	0.043	0.023	70.434	0.000	0.000	0.000	0.000	0.000	0.000
98	A	396	LEU	0	0.002	0.003	69.325	0.000	0.000	0.000	0.000	0.000	0.000
99	A	397	ASN	0	0.035	0.021	71.247	0.000	0.000	0.000	0.000	0.000	0.000
100	A	398	GLY	0	0.044	0.029	73.291	0.000	0.000	0.000	0.000	0.000	0.000
101	A	399	ASP	-1	-0.937	-1.010	73.021	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	400	GLY	0	0.021	0.016	75.340	0.000	0.000	0.000	0.000	0.000	0.000
103	A	401	MET	0	0.050	0.008	77.882	0.000	0.000	0.000	0.000	0.000	0.000
104	A	402	GLY	0	0.016	-0.011	80.080	0.000	0.000	0.000	0.000	0.000	0.000
105	A	403	LYS	1	0.900	0.964	71.917	0.006	0.006	0.000	0.000	0.000	0.000
106	A	404	GLY	0	-0.057	-0.014	75.445	0.000	0.000	0.000	0.000	0.000	0.000
107	A	405	THR	0	-0.010	-0.003	76.365	0.000	0.000	0.000	0.000	0.000	0.000
108	A	406	HIS	0	0.002	0.012	78.624	0.000	0.000	0.000	0.000	0.000	0.000
109	A	407	LEU	0	-0.007	0.016	75.429	0.000	0.000	0.000	0.000	0.000	0.000
110	A	408	SER	0	-0.014	-0.003	75.264	0.000	0.000	0.000	0.000	0.000	0.000
111	A	409	LEU	0	0.023	0.012	75.864	0.000	0.000	0.000	0.000	0.000	0.000
112	A	410	PHE	0	-0.026	0.012	74.981	0.000	0.000	0.000	0.000	0.000	0.000
113	A	411	PHE	0	0.034	0.010	76.491	0.000	0.000	0.000	0.000	0.000	0.000
114	A	412	VAL	0	-0.006	-0.013	72.072	0.000	0.000	0.000	0.000	0.000	0.000
115	A	413	ILE	0	0.050	0.033	74.956	0.000	0.000	0.000	0.000	0.000	0.000
116	A	414	MET	0	-0.059	-0.026	68.384	0.000	0.000	0.000	0.000	0.000	0.000
117	A	415	ARG	1	0.981	0.986	65.078	0.014	0.014	0.000	0.000	0.000	0.000
118	A	416	GLY	0	-0.042	-0.023	70.518	0.000	0.000	0.000	0.000	0.000	0.000
119	A	417	GLU	-1	-0.958	-0.981	67.646	-0.016	-0.016	0.000	0.000	0.000	0.000
120	A	418	TYR	0	0.023	0.001	71.095	0.000	0.000	0.000	0.000	0.000	0.000
121	A	419	ASP	-1	-0.832	-0.902	73.791	-0.011	-0.011	0.000	0.000	0.000	0.000
122	A	420	ALA	0	-0.074	-0.064	75.430	0.000	0.000	0.000	0.000	0.000	0.000
123	A	421	LEU	0	0.016	0.014	77.764	0.000	0.000	0.000	0.000	0.000	0.000
124	A	422	LEU	0	-0.035	0.007	78.515	0.000	0.000	0.000	0.000	0.000	0.000
125	A	423	PRO	0	0.002	0.001	81.813	0.000	0.000	0.000	0.000	0.000	0.000
126	A	424	TRP	0	0.029	0.041	78.003	0.000	0.000	0.000	0.000	0.000	0.000
127	A	425	PRO	0	-0.045	-0.046	83.446	0.000	0.000	0.000	0.000	0.000	0.000
128	A	426	PHE	0	0.035	0.019	80.708	0.000	0.000	0.000	0.000	0.000	0.000
129	A	427	LYS	1	0.896	0.941	83.542	0.008	0.008	0.000	0.000	0.000	0.000
130	A	428	GLN	0	0.053	0.053	84.613	0.000	0.000	0.000	0.000	0.000	0.000
131	A	429	LYS	1	0.946	0.961	85.724	0.007	0.007	0.000	0.000	0.000	0.000
132	A	430	VAL	0	0.056	0.036	82.330	0.000	0.000	0.000	0.000	0.000	0.000
133	A	431	THR	0	0.007	-0.002	84.504	0.000	0.000	0.000	0.000	0.000	0.000
134	A	432	LEU	0	-0.033	0.034	80.655	0.000	0.000	0.000	0.000	0.000	0.000
135	A	433	MET	0	0.019	-0.020	81.994	0.000	0.000	0.000	0.000	0.000	0.000
136	A	434	LEU	0	0.003	0.009	78.860	0.000	0.000	0.000	0.000	0.000	0.000
137	A	435	MET	0	-0.029	-0.011	80.319	0.000	0.000	0.000	0.000	0.000	0.000
138	A	436	ASP	-1	-0.735	-0.842	81.391	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	437	GLN	0	-0.029	-0.001	77.668	0.000	0.000	0.000	0.000	0.000	0.000
140	A	438	GLY	0	0.036	-0.022	82.659	0.000	0.000	0.000	0.000	0.000	0.000
141	A	439	SER	0	-0.021	-0.034	85.683	0.000	0.000	0.000	0.000	0.000	0.000
142	A	440	SER	0	-0.007	0.014	88.285	0.000	0.000	0.000	0.000	0.000	0.000
143	A	441	ARG	1	0.823	0.964	85.731	0.006	0.006	0.000	0.000	0.000	0.000
144	A	442	ARG	1	0.998	0.998	88.418	0.005	0.005	0.000	0.000	0.000	0.000
145	A	443	HIS	0	0.094	0.011	85.023	0.000	0.000	0.000	0.000	0.000	0.000
146	A	444	LEU	0	-0.054	-0.012	83.719	0.000	0.000	0.000	0.000	0.000	0.000
147	A	445	GLY	0	0.021	0.007	84.861	0.000	0.000	0.000	0.000	0.000	0.000
148	A	446	ASP	-1	-0.897	-0.945	86.351	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	447	ALA	0	-0.047	-0.028	86.405	0.000	0.000	0.000	0.000	0.000	0.000
150	A	448	PHE	0	0.015	-0.001	82.177	0.000	0.000	0.000	0.000	0.000	0.000
151	A	449	LYS	1	0.945	0.964	87.406	0.007	0.007	0.000	0.000	0.000	0.000
152	A	450	PRO	0	-0.006	0.005	84.489	0.000	0.000	0.000	0.000	0.000	0.000
153	A	451	ASP	-1	-0.821	-0.905	85.692	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	452	PRO	0	-0.054	-0.026	85.760	0.000	0.000	0.000	0.000	0.000	0.000
155	A	453	ASN	0	0.001	-0.010	85.956	0.000	0.000	0.000	0.000	0.000	0.000
156	A	454	SER	0	0.053	0.038	82.225	0.000	0.000	0.000	0.000	0.000	0.000
157	A	455	SER	0	-0.021	-0.048	78.164	0.000	0.000	0.000	0.000	0.000	0.000
158	A	456	SER	0	-0.108	-0.078	78.064	0.000	0.000	0.000	0.000	0.000	0.000
159	A	457	PHE	0	0.059	0.021	78.816	0.000	0.000	0.000	0.000	0.000	0.000
160	A	458	LYS	1	0.893	0.962	78.913	0.008	0.008	0.000	0.000	0.000	0.000
161	A	459	LYS	1	0.985	0.999	74.387	0.011	0.011	0.000	0.000	0.000	0.000
162	A	460	PRO	0	-0.033	0.009	72.939	0.000	0.000	0.000	0.000	0.000	0.000
163	A	461	THR	0	-0.015	0.015	70.773	0.000	0.000	0.000	0.000	0.000	0.000
164	A	462	GLY	0	0.006	-0.004	68.492	0.000	0.000	0.000	0.000	0.000	0.000
165	A	463	GLU	-1	-0.935	-0.979	63.359	-0.014	-0.014	0.000	0.000	0.000	0.000
166	A	464	MET	0	-0.003	-0.005	65.965	0.000	0.000	0.000	0.000	0.000	0.000
167	A	465	ASN	0	0.005	0.011	70.470	0.000	0.000	0.000	0.000	0.000	0.000
168	A	466	ILE	0	0.058	0.027	72.929	0.000	0.000	0.000	0.000	0.000	0.000
169	A	467	ALA	0	-0.028	0.013	73.646	0.000	0.000	0.000	0.000	0.000	0.000
170	A	468	SER	0	-0.011	-0.015	75.614	0.000	0.000	0.000	0.000	0.000	0.000
171	A	469	GLY	0	0.020	-0.024	79.134	0.000	0.000	0.000	0.000	0.000	0.000
172	A	470	CYS	0	0.003	-0.005	80.065	0.000	0.000	0.000	0.000	0.000	0.000
173	A	471	PRO	0	-0.006	-0.008	79.233	0.000	0.000	0.000	0.000	0.000	0.000
174	A	472	VAL	0	-0.014	0.011	79.843	0.000	0.000	0.000	0.000	0.000	0.000
175	A	473	PHE	0	-0.040	0.012	80.958	0.000	0.000	0.000	0.000	0.000	0.000
176	A	474	VAL	0	0.032	0.003	81.590	0.000	0.000	0.000	0.000	0.000	0.000
177	A	475	ALA	0	0.092	0.040	81.185	0.000	0.000	0.000	0.000	0.000	0.000
178	A	476	GLN	0	0.051	0.015	75.606	0.000	0.000	0.000	0.000	0.000	0.000
179	A	477	THR	0	-0.001	0.001	79.799	0.000	0.000	0.000	0.000	0.000	0.000
180	A	478	VAL	0	-0.014	-0.002	82.162	0.000	0.000	0.000	0.000	0.000	0.000
181	A	479	LEU	0	-0.041	-0.031	77.354	0.000	0.000	0.000	0.000	0.000	0.000
182	A	480	GLU	-1	-0.800	-0.926	75.664	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	481	ASN	0	-0.064	-0.003	79.529	0.000	0.000	0.000	0.000	0.000	0.000
184	A	482	GLY	0	-0.050	-0.044	82.145	0.000	0.000	0.000	0.000	0.000	0.000
185	A	483	THR	0	-0.079	-0.097	81.693	0.000	0.000	0.000	0.000	0.000	0.000
186	A	484	TYR	0	-0.031	-0.007	80.488	0.000	0.000	0.000	0.000	0.000	0.000
187	A	485	ILE	0	-0.023	0.053	75.287	0.000	0.000	0.000	0.000	0.000	0.000
188	A	486	LYS	1	0.914	0.966	76.580	0.008	0.008	0.000	0.000	0.000	0.000
189	A	487	ASP	-1	-0.896	-0.954	72.846	-0.009	-0.009	0.000	0.000	0.000	0.000
190	A	488	ASP	-1	-0.830	-0.917	68.475	-0.009	-0.009	0.000	0.000	0.000	0.000
191	A	489	THR	0	-0.104	-0.040	70.535	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	490	ILE	0	0.057	0.035	72.799	0.000	0.000	0.000	0.000	0.000	0.000
193	A	491	PHE	0	0.015	-0.015	74.330	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	492	ILE	0	0.006	0.016	75.378	0.000	0.000	0.000	0.000	0.000	0.000
195	A	493	LYS	1	0.892	0.948	77.540	0.008	0.008	0.000	0.000	0.000	0.000
196	A	494	VAL	0	0.019	-0.006	77.680	0.000	0.000	0.000	0.000	0.000	0.000
197	A	495	ILE	0	-0.073	-0.051	80.956	0.000	0.000	0.000	0.000	0.000	0.000
198	A	496	VAL	0	0.001	0.007	80.623	0.000	0.000	0.000	0.000	0.000	0.000
199	A	497	ASP	-1	-0.906	-0.960	83.885	-0.008	-0.008	0.000	0.000	0.000	0.000
200	A	498	THR	0	0.014	-0.008	83.335	0.000	0.000	0.000	0.000	0.000	0.000
201	A	499	SER	0	0.047	0.037	86.631	0.000	0.000	0.000	0.000	0.000	0.000
202	A	500	ASP	-1	-0.983	-0.962	89.877	-0.008	-0.008	0.000	0.000	0.000	0.000
203	A	501	LEU	0	-0.121	-0.090	86.397	0.000	0.000	0.000	0.000	0.000	0.000
204	A	502	PRO	0	-0.049	-0.023	88.314	0.000	0.000	0.000	0.000	0.000	0.000
205	A	503	ASP	-1	-0.947	-0.965	84.439	-0.011	-0.011	0.000	0.000	0.000	0.000
206	A	504	PRO	-1	-0.982	-0.975	85.608	-0.010	-0.010	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:299:ACE )