FMO DATABASE

FMODB ID: JMZ49

Calculation Name: 1FT8-A-Xray309

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1FT8

Chain ID: A

ChEMBL ID:

UniProt ID: Q9UBU9

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	247
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2963577.305355
FMO2-HF: Nuclear repulsion	2865020.184589
FMO2-HF: Total energy	-98557.120766
FMO2-MP2: Total energy	-98846.906501

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:117:ACE )

Summations of interaction energy for fragment #1(A:117: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.
1.995	2.941	-0.005	-0.426	-0.515	-0.001

Interaction energy analysis for fragmet #1(A:117:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.030 / 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	119	TRP	0	0.071	0.049	3.842	0.896	1.842	-0.005	-0.426	-0.515	-0.001
4	A	120	PHE	0	0.015	0.003	6.927	0.013	0.013	0.000	0.000	0.000	0.000
5	A	121	LYS	1	0.926	0.982	10.586	0.360	0.360	0.000	0.000	0.000	0.000
6	A	122	ILE	0	-0.024	-0.015	13.816	0.013	0.013	0.000	0.000	0.000	0.000
7	A	123	THR	0	-0.017	-0.014	16.779	0.028	0.028	0.000	0.000	0.000	0.000
8	A	124	ILE	0	0.017	0.015	20.157	0.002	0.002	0.000	0.000	0.000	0.000
9	A	125	PRO	0	0.022	0.002	23.457	0.009	0.009	0.000	0.000	0.000	0.000
10	A	126	TYR	0	0.025	-0.038	26.335	0.008	0.008	0.000	0.000	0.000	0.000
11	A	127	GLY	0	0.063	0.037	26.303	0.004	0.004	0.000	0.000	0.000	0.000
12	A	128	ARG	1	0.869	0.931	27.347	0.067	0.067	0.000	0.000	0.000	0.000
13	A	129	LYS	1	0.931	0.976	29.544	0.070	0.070	0.000	0.000	0.000	0.000
14	A	130	TYR	0	-0.079	-0.039	28.939	0.003	0.003	0.000	0.000	0.000	0.000
15	A	131	ASP	-1	-0.817	-0.912	30.269	-0.039	-0.039	0.000	0.000	0.000	0.000
16	A	132	LYS	1	0.954	0.988	23.428	0.050	0.050	0.000	0.000	0.000	0.000
17	A	133	ALA	0	0.047	0.023	26.737	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	134	TRP	0	0.024	0.044	28.082	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	135	LEU	0	0.007	0.001	25.096	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	136	LEU	0	-0.006	-0.014	21.344	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	137	SER	0	0.004	-0.024	24.048	0.001	0.001	0.000	0.000	0.000	0.000
22	A	138	MET	0	-0.025	-0.005	26.462	0.002	0.002	0.000	0.000	0.000	0.000
23	A	139	ILE	0	-0.005	0.009	20.899	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	140	GLN	0	0.014	0.004	20.490	0.000	0.000	0.000	0.000	0.000	0.000
25	A	141	SER	0	-0.087	-0.041	23.122	0.005	0.005	0.000	0.000	0.000	0.000
26	A	142	LYS	1	0.887	0.941	24.777	0.057	0.057	0.000	0.000	0.000	0.000
27	A	143	CYS	0	-0.086	-0.037	18.874	-0.009	-0.009	0.000	0.000	0.000	0.000
28	A	144	SER	0	0.012	0.006	19.600	0.007	0.007	0.000	0.000	0.000	0.000
29	A	145	VAL	0	0.031	0.010	15.561	0.012	0.012	0.000	0.000	0.000	0.000
30	A	146	PRO	0	0.026	0.013	18.575	-0.015	-0.015	0.000	0.000	0.000	0.000
31	A	147	PHE	0	0.028	0.024	15.524	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	148	THR	0	0.018	-0.018	15.459	0.021	0.021	0.000	0.000	0.000	0.000
33	A	149	PRO	0	-0.067	-0.035	15.228	-0.016	-0.016	0.000	0.000	0.000	0.000
34	A	150	ILE	0	0.040	0.051	10.693	0.016	0.016	0.000	0.000	0.000	0.000
35	A	151	GLU	-1	-0.833	-0.926	14.592	-0.113	-0.113	0.000	0.000	0.000	0.000
36	A	152	PHE	0	-0.040	-0.024	16.721	-0.015	-0.015	0.000	0.000	0.000	0.000
37	A	153	HIS	0	-0.050	-0.037	18.059	0.012	0.012	0.000	0.000	0.000	0.000
38	A	154	TYR	0	0.000	-0.018	22.055	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	155	GLU	-1	-0.773	-0.893	22.194	-0.143	-0.143	0.000	0.000	0.000	0.000
40	A	156	ASN	0	0.016	0.007	25.336	0.001	0.001	0.000	0.000	0.000	0.000
41	A	157	THR	0	0.009	0.007	28.071	0.000	0.000	0.000	0.000	0.000	0.000
42	A	158	ARG	1	0.783	0.921	22.153	0.144	0.144	0.000	0.000	0.000	0.000
43	A	159	ALA	0	-0.022	-0.001	23.492	0.005	0.005	0.000	0.000	0.000	0.000
44	A	160	GLN	0	-0.021	-0.013	18.662	-0.017	-0.017	0.000	0.000	0.000	0.000
45	A	161	PHE	0	0.036	0.028	15.809	0.026	0.026	0.000	0.000	0.000	0.000
46	A	162	PHE	0	-0.006	0.001	11.206	-0.021	-0.021	0.000	0.000	0.000	0.000
47	A	163	VAL	0	-0.024	-0.030	10.439	0.075	0.075	0.000	0.000	0.000	0.000
48	A	164	GLU	-1	-0.980	-1.003	5.489	0.043	0.043	0.000	0.000	0.000	0.000
49	A	165	ASP	-1	-0.638	-0.784	6.356	-0.165	-0.165	0.000	0.000	0.000	0.000
50	A	166	ALA	0	0.007	-0.013	7.069	-0.035	-0.035	0.000	0.000	0.000	0.000
51	A	167	SER	0	-0.032	-0.011	8.653	0.080	0.080	0.000	0.000	0.000	0.000
52	A	168	THR	0	0.023	-0.003	11.120	0.022	0.022	0.000	0.000	0.000	0.000
53	A	169	ALA	0	-0.002	0.010	11.409	0.032	0.032	0.000	0.000	0.000	0.000
54	A	170	SER	0	-0.025	-0.014	12.798	0.032	0.032	0.000	0.000	0.000	0.000
55	A	171	ALA	0	0.001	0.007	15.043	0.028	0.028	0.000	0.000	0.000	0.000
56	A	172	LEU	0	0.024	-0.012	15.377	0.016	0.016	0.000	0.000	0.000	0.000
57	A	173	LYS	1	0.841	0.919	16.984	0.230	0.230	0.000	0.000	0.000	0.000
58	A	174	ALA	0	-0.022	0.000	18.735	0.014	0.014	0.000	0.000	0.000	0.000
59	A	175	VAL	0	-0.035	-0.020	20.669	0.019	0.019	0.000	0.000	0.000	0.000
60	A	176	ASN	0	0.022	0.024	22.245	0.014	0.014	0.000	0.000	0.000	0.000
61	A	177	TYR	0	0.007	-0.005	23.994	0.007	0.007	0.000	0.000	0.000	0.000
62	A	178	LYS	1	0.922	0.965	25.615	0.086	0.086	0.000	0.000	0.000	0.000
63	A	179	ILE	0	-0.021	0.002	26.708	0.008	0.008	0.000	0.000	0.000	0.000
64	A	180	LEU	0	-0.040	-0.016	29.506	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	181	ASP	-1	-0.754	-0.898	32.867	-0.054	-0.054	0.000	0.000	0.000	0.000
66	A	182	ARG	1	0.954	0.980	34.194	0.048	0.048	0.000	0.000	0.000	0.000
67	A	183	GLU	-1	-0.947	-0.972	37.258	-0.044	-0.044	0.000	0.000	0.000	0.000
68	A	184	ASN	0	-0.002	0.000	37.571	0.000	0.000	0.000	0.000	0.000	0.000
69	A	185	ARG	1	0.889	0.947	34.295	0.055	0.055	0.000	0.000	0.000	0.000
70	A	186	ARG	1	0.912	0.973	30.435	0.065	0.065	0.000	0.000	0.000	0.000
71	A	187	ILE	0	0.008	0.013	26.175	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	188	SER	0	-0.056	-0.033	25.930	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	189	ILE	0	0.028	-0.003	19.653	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	190	ILE	0	-0.008	-0.016	19.387	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	191	ILE	0	-0.007	-0.001	14.170	0.000	0.000	0.000	0.000	0.000	0.000
76	A	192	ASN	0	0.013	0.024	14.569	0.018	0.018	0.000	0.000	0.000	0.000
77	A	193	SER	0	0.030	0.029	9.270	0.058	0.058	0.000	0.000	0.000	0.000
78	A	194	SER	0	-0.060	-0.077	9.359	0.175	0.175	0.000	0.000	0.000	0.000
79	A	195	ALA	0	-0.003	0.007	8.547	-0.240	-0.240	0.000	0.000	0.000	0.000
80	A	196	PRO	0	0.088	0.020	7.652	-0.015	-0.015	0.000	0.000	0.000	0.000
81	A	197	PRO	0	-0.026	0.006	9.402	0.024	0.024	0.000	0.000	0.000	0.000
82	A	198	HIS	0	0.012	0.017	12.451	0.017	0.017	0.000	0.000	0.000	0.000
83	A	199	THR	0	0.071	0.059	12.613	0.011	0.011	0.000	0.000	0.000	0.000
84	A	200	ILE	0	-0.036	-0.036	14.996	0.019	0.019	0.000	0.000	0.000	0.000
85	A	201	LEU	0	-0.015	-0.018	15.397	-0.030	-0.030	0.000	0.000	0.000	0.000
86	A	202	ASN	0	-0.045	-0.031	18.816	0.020	0.020	0.000	0.000	0.000	0.000
87	A	203	GLU	-1	-0.941	-0.960	19.347	-0.173	-0.173	0.000	0.000	0.000	0.000
88	A	204	LEU	0	-0.020	-0.015	22.780	0.011	0.011	0.000	0.000	0.000	0.000
89	A	205	LYS	1	0.869	0.947	20.793	0.146	0.146	0.000	0.000	0.000	0.000
90	A	206	PRO	0	-0.004	-0.026	24.283	0.007	0.007	0.000	0.000	0.000	0.000
91	A	207	GLU	-1	-0.777	-0.883	27.347	-0.086	-0.086	0.000	0.000	0.000	0.000
92	A	208	GLN	0	0.072	0.052	26.117	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	209	VAL	0	-0.003	0.013	28.115	0.005	0.005	0.000	0.000	0.000	0.000
94	A	210	GLU	-1	-0.982	-0.991	30.912	-0.071	-0.071	0.000	0.000	0.000	0.000
95	A	211	GLN	0	0.041	0.020	32.529	0.002	0.002	0.000	0.000	0.000	0.000
96	A	212	LEU	0	0.000	-0.001	32.183	0.004	0.004	0.000	0.000	0.000	0.000
97	A	213	LYS	1	0.940	0.960	32.827	0.086	0.086	0.000	0.000	0.000	0.000
98	A	214	LEU	0	0.010	0.019	36.211	0.003	0.003	0.000	0.000	0.000	0.000
99	A	215	ILE	0	0.018	0.039	38.142	0.003	0.003	0.000	0.000	0.000	0.000
100	A	216	MET	0	-0.002	0.001	34.935	0.002	0.002	0.000	0.000	0.000	0.000
101	A	217	SER	0	-0.089	-0.064	40.279	0.003	0.003	0.000	0.000	0.000	0.000
102	A	218	LYS	1	0.901	0.948	42.501	0.043	0.043	0.000	0.000	0.000	0.000
103	A	219	ARG	1	0.890	0.958	42.327	0.044	0.044	0.000	0.000	0.000	0.000
104	A	220	TYR	0	0.017	0.020	43.993	0.000	0.000	0.000	0.000	0.000	0.000
105	A	221	ASP	-1	-0.806	-0.885	45.955	-0.033	-0.033	0.000	0.000	0.000	0.000
106	A	222	GLY	0	-0.015	-0.025	49.023	0.000	0.000	0.000	0.000	0.000	0.000
107	A	223	SER	0	-0.117	-0.080	49.909	0.000	0.000	0.000	0.000	0.000	0.000
108	A	224	GLN	0	-0.011	-0.004	52.435	0.001	0.001	0.000	0.000	0.000	0.000
109	A	225	GLN	0	-0.006	0.008	47.520	0.001	0.001	0.000	0.000	0.000	0.000
110	A	226	VAL	0	0.047	0.011	47.625	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	227	LEU	0	-0.032	-0.010	40.117	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	228	ASP	-1	-0.836	-0.934	44.637	-0.038	-0.038	0.000	0.000	0.000	0.000
113	A	229	LEU	0	-0.051	-0.042	38.416	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	230	LYN	0	0.001	0.094	41.550	0.000	0.000	0.000	0.000	0.000	0.000
115	A	231	GLY	0	0.044	0.020	42.287	0.001	0.001	0.000	0.000	0.000	0.000
116	A	232	LEU	0	-0.117	-0.059	37.149	0.000	0.000	0.000	0.000	0.000	0.000
117	A	233	ARG	1	0.899	0.945	33.433	0.046	0.046	0.000	0.000	0.000	0.000
118	A	234	SER	0	-0.026	-0.002	39.008	0.001	0.001	0.000	0.000	0.000	0.000
119	A	235	ASP	-1	-0.860	-0.938	40.780	-0.041	-0.041	0.000	0.000	0.000	0.000
120	A	236	PRO	0	-0.024	-0.036	42.495	0.000	0.000	0.000	0.000	0.000	0.000
121	A	237	ASP	-1	-0.874	-0.935	42.902	-0.039	-0.039	0.000	0.000	0.000	0.000
122	A	238	LEU	0	-0.059	-0.036	35.548	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	239	VAL	0	0.002	0.046	39.554	0.000	0.000	0.000	0.000	0.000	0.000
124	A	240	ALA	0	0.016	-0.006	38.086	0.001	0.001	0.000	0.000	0.000	0.000
125	A	241	GLN	0	-0.023	0.009	35.520	0.001	0.001	0.000	0.000	0.000	0.000
126	A	242	ASN	0	-0.072	-0.040	31.820	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	243	ILE	0	-0.054	-0.017	31.095	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	244	ASP	-1	-0.851	-0.944	32.406	-0.044	-0.044	0.000	0.000	0.000	0.000
129	A	245	VAL	0	0.026	-0.004	32.791	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	246	VAL	0	-0.044	-0.016	31.130	0.004	0.004	0.000	0.000	0.000	0.000
131	A	247	LEU	0	0.091	0.025	31.783	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	248	ASN	0	0.001	0.022	33.324	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	249	ARG	1	0.869	0.939	26.254	0.075	0.075	0.000	0.000	0.000	0.000
134	A	250	ARG	1	1.001	0.980	24.963	0.092	0.092	0.000	0.000	0.000	0.000
135	A	251	SER	0	0.032	0.012	24.281	0.004	0.004	0.000	0.000	0.000	0.000
136	A	252	CYS	0	-0.002	0.025	26.252	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	253	MET	0	0.082	0.050	29.474	0.001	0.001	0.000	0.000	0.000	0.000
138	A	254	ALA	0	-0.022	-0.010	27.441	0.001	0.001	0.000	0.000	0.000	0.000
139	A	255	ALA	0	-0.003	-0.011	28.551	0.000	0.000	0.000	0.000	0.000	0.000
140	A	256	THR	0	0.017	-0.016	29.944	0.004	0.004	0.000	0.000	0.000	0.000
141	A	257	LEU	0	0.019	0.017	32.563	0.003	0.003	0.000	0.000	0.000	0.000
142	A	258	ARG	1	0.876	0.955	28.737	0.108	0.108	0.000	0.000	0.000	0.000
143	A	259	ILE	0	0.038	0.016	32.253	0.001	0.001	0.000	0.000	0.000	0.000
144	A	260	ILE	0	-0.005	0.008	34.790	0.003	0.003	0.000	0.000	0.000	0.000
145	A	261	GLU	-1	-0.935	-0.974	33.041	-0.087	-0.087	0.000	0.000	0.000	0.000
146	A	262	GLU	-1	-1.023	-1.008	31.888	-0.094	-0.094	0.000	0.000	0.000	0.000
147	A	263	ASN	0	-0.048	-0.049	36.488	0.000	0.000	0.000	0.000	0.000	0.000
148	A	264	ILE	0	-0.052	-0.009	39.424	0.003	0.003	0.000	0.000	0.000	0.000
149	A	265	PRO	0	0.038	0.011	40.037	0.001	0.001	0.000	0.000	0.000	0.000
150	A	266	GLU	-1	-0.928	-0.966	41.824	-0.045	-0.045	0.000	0.000	0.000	0.000
151	A	267	LEU	0	-0.064	-0.017	41.800	0.002	0.002	0.000	0.000	0.000	0.000
152	A	268	LEU	0	-0.013	0.006	44.950	0.000	0.000	0.000	0.000	0.000	0.000
153	A	269	SER	0	-0.010	0.003	47.395	0.000	0.000	0.000	0.000	0.000	0.000
154	A	270	LEU	0	0.045	0.017	39.941	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	271	ASN	0	0.024	-0.049	44.519	0.002	0.002	0.000	0.000	0.000	0.000
156	A	272	LEU	0	-0.021	-0.053	38.781	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	273	SER	0	0.040	0.037	41.867	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	274	ASN	0	-0.037	-0.020	43.593	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	275	ASN	0	0.006	0.000	38.231	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	276	ARG	1	0.816	0.897	37.467	0.032	0.032	0.000	0.000	0.000	0.000
161	A	277	LEU	0	-0.011	-0.003	35.978	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	278	TYR	0	0.029	0.001	31.102	0.000	0.000	0.000	0.000	0.000	0.000
163	A	279	ARG	1	0.860	0.926	26.949	0.073	0.073	0.000	0.000	0.000	0.000
164	A	280	LEU	0	0.035	-0.009	33.793	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	281	ASP	-1	-0.955	-0.979	30.869	-0.075	-0.075	0.000	0.000	0.000	0.000
166	A	282	ASP	-1	-0.874	-0.934	29.768	-0.083	-0.083	0.000	0.000	0.000	0.000
167	A	283	MET	0	-0.028	-0.023	31.347	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	284	SER	0	0.019	0.014	32.362	0.002	0.002	0.000	0.000	0.000	0.000
169	A	285	SER	0	-0.045	-0.016	31.761	0.000	0.000	0.000	0.000	0.000	0.000
170	A	286	ILE	0	0.047	0.012	33.885	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	287	VAL	0	-0.022	-0.004	36.839	0.002	0.002	0.000	0.000	0.000	0.000
172	A	288	GLN	0	-0.025	-0.024	33.434	0.005	0.005	0.000	0.000	0.000	0.000
173	A	289	LYS	1	0.844	0.955	30.734	0.092	0.092	0.000	0.000	0.000	0.000
174	A	290	ALA	0	0.015	0.011	37.127	0.001	0.001	0.000	0.000	0.000	0.000
175	A	291	PRO	0	0.009	0.008	40.347	0.003	0.003	0.000	0.000	0.000	0.000
176	A	292	ASN	0	0.032	-0.005	42.874	0.001	0.001	0.000	0.000	0.000	0.000
177	A	293	LEU	0	0.004	0.047	42.216	0.002	0.002	0.000	0.000	0.000	0.000
178	A	294	LYS	1	0.743	0.865	45.491	0.040	0.040	0.000	0.000	0.000	0.000
179	A	295	ILE	0	0.055	0.028	48.285	0.001	0.001	0.000	0.000	0.000	0.000
180	A	296	LEU	0	0.020	0.015	42.141	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	297	ASN	0	0.072	0.054	45.655	0.001	0.001	0.000	0.000	0.000	0.000
182	A	298	LEU	0	0.056	0.006	40.980	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	299	SER	0	-0.017	0.010	44.483	0.000	0.000	0.000	0.000	0.000	0.000
184	A	300	GLY	0	0.009	-0.002	45.717	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	301	ASN	0	-0.104	-0.067	40.937	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	302	GLU	-1	-0.880	-0.929	37.753	-0.032	-0.032	0.000	0.000	0.000	0.000
187	A	303	LEU	0	-0.020	0.000	39.109	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	304	LYS	1	0.972	0.970	39.766	0.028	0.028	0.000	0.000	0.000	0.000
189	A	305	SER	0	-0.031	-0.024	40.582	0.001	0.001	0.000	0.000	0.000	0.000
190	A	306	GLU	-1	-0.722	-0.856	42.585	-0.028	-0.028	0.000	0.000	0.000	0.000
191	A	307	ARG	1	0.894	0.927	39.381	0.029	0.029	0.000	0.000	0.000	0.000
192	A	308	GLU	-1	-0.853	-0.910	36.544	-0.049	-0.049	0.000	0.000	0.000	0.000
193	A	309	LEU	0	0.051	0.027	39.118	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	310	ASP	-1	-0.873	-0.950	39.738	-0.038	-0.038	0.000	0.000	0.000	0.000
195	A	311	LYS	1	0.821	0.919	34.123	0.048	0.048	0.000	0.000	0.000	0.000
196	A	312	ILE	0	0.035	0.018	37.031	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	313	LYS	1	0.959	0.975	39.601	0.041	0.041	0.000	0.000	0.000	0.000
198	A	314	GLY	0	-0.031	-0.012	40.732	0.001	0.001	0.000	0.000	0.000	0.000
199	A	315	LEU	0	0.026	0.031	41.193	0.000	0.000	0.000	0.000	0.000	0.000
200	A	316	LYS	1	0.919	0.957	43.820	0.043	0.043	0.000	0.000	0.000	0.000
201	A	317	LEU	0	-0.008	0.000	45.143	0.000	0.000	0.000	0.000	0.000	0.000
202	A	318	GLU	-1	-0.894	-0.953	48.594	-0.031	-0.031	0.000	0.000	0.000	0.000
203	A	319	GLU	-1	-0.881	-0.938	50.694	-0.028	-0.028	0.000	0.000	0.000	0.000
204	A	320	LEU	0	-0.011	-0.007	45.817	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	321	TRP	0	-0.049	-0.006	48.218	0.002	0.002	0.000	0.000	0.000	0.000
206	A	322	LEU	0	-0.038	-0.034	45.291	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	323	ASP	-1	-0.850	-0.911	47.813	-0.026	-0.026	0.000	0.000	0.000	0.000
208	A	324	GLY	0	0.057	0.012	48.677	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	325	ASN	0	-0.065	-0.040	43.692	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	326	SER	0	0.024	-0.003	44.264	0.001	0.001	0.000	0.000	0.000	0.000
211	A	327	LEU	0	0.006	0.011	44.144	0.001	0.001	0.000	0.000	0.000	0.000
212	A	328	CYS	0	-0.019	-0.015	46.415	0.000	0.000	0.000	0.000	0.000	0.000
213	A	329	ASP	-1	-0.929	-0.953	49.887	-0.020	-0.020	0.000	0.000	0.000	0.000
214	A	330	THR	0	-0.053	-0.018	47.039	0.001	0.001	0.000	0.000	0.000	0.000
215	A	331	PHE	0	-0.071	-0.041	48.797	0.001	0.001	0.000	0.000	0.000	0.000
216	A	332	ARG	1	0.950	0.966	53.360	0.015	0.015	0.000	0.000	0.000	0.000
217	A	333	ASP	-1	-0.813	-0.900	56.808	-0.016	-0.016	0.000	0.000	0.000	0.000
218	A	334	GLN	0	0.070	0.023	56.422	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	335	SER	0	-0.009	0.010	57.092	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	336	THR	0	-0.005	-0.020	53.561	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	337	TYR	0	-0.055	-0.002	49.902	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	338	ILE	0	0.048	0.010	52.421	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	339	SER	0	-0.067	-0.030	53.630	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	340	ALA	0	0.014	0.004	49.310	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	341	ILE	0	0.016	0.003	48.404	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	342	ARG	1	0.810	0.896	49.243	0.022	0.022	0.000	0.000	0.000	0.000
227	A	343	GLU	-1	-0.969	-0.982	48.509	-0.026	-0.026	0.000	0.000	0.000	0.000
228	A	344	ARG	1	0.778	0.905	43.566	0.031	0.031	0.000	0.000	0.000	0.000
229	A	345	PHE	0	-0.021	-0.011	43.716	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	346	PRO	0	0.044	0.013	48.821	0.001	0.001	0.000	0.000	0.000	0.000
231	A	347	LYS	1	0.878	0.931	51.713	0.029	0.029	0.000	0.000	0.000	0.000
232	A	348	LEU	0	0.029	0.039	50.249	0.000	0.000	0.000	0.000	0.000	0.000
233	A	349	LEU	0	-0.038	-0.024	53.263	0.001	0.001	0.000	0.000	0.000	0.000
234	A	350	ARG	1	0.944	0.977	54.708	0.026	0.026	0.000	0.000	0.000	0.000
235	A	351	LEU	0	-0.023	-0.024	51.007	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	352	ASP	-1	-0.705	-0.864	51.687	-0.025	-0.025	0.000	0.000	0.000	0.000
237	A	353	GLY	0	-0.011	0.005	53.779	0.001	0.001	0.000	0.000	0.000	0.000
238	A	354	HIS	0	-0.062	-0.022	56.415	0.001	0.001	0.000	0.000	0.000	0.000
239	A	355	GLU	-1	-0.995	-0.995	57.769	-0.021	-0.021	0.000	0.000	0.000	0.000
240	A	356	LEU	0	0.009	0.000	54.911	0.001	0.001	0.000	0.000	0.000	0.000
241	A	357	PRO	0	0.032	0.011	59.563	0.000	0.000	0.000	0.000	0.000	0.000
242	A	358	PRO	0	0.008	0.007	60.571	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	359	PRO	0	0.001	-0.004	57.487	0.001	0.001	0.000	0.000	0.000	0.000
244	A	360	ILE	0	0.011	0.018	59.714	0.000	0.000	0.000	0.000	0.000	0.000
245	A	361	ALA	0	-0.031	-0.011	59.939	0.000	0.000	0.000	0.000	0.000	0.000
246	A	362	PHE	0	0.022	-0.010	60.094	0.001	0.001	0.000	0.000	0.000	0.000
247	A	363	NME	0	-0.013	0.015	58.949	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:117:ACE )