FMO DATABASE

FMODB ID: MM76Z

Calculation Name: 1BCM-A-Xray308

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1BCM

Chain ID: A

ChEMBL ID:

UniProt ID: P07636

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	306
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4456873.906247
FMO2-HF: Nuclear repulsion	4335348.133582
FMO2-HF: Total energy	-121525.772665
FMO2-MP2: Total energy	-121877.513054

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:256:ACE )

Summations of interaction energy for fragment #1(A:256: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.
0.762	1.588	-0.006	-0.341	-0.479	0

Interaction energy analysis for fragmet #1(A:256: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 : -0.010

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	258	GLU	-1	-0.926	-0.942	3.839	0.448	1.274	-0.006	-0.341	-0.479
4	A	259	HIS	0	0.006	0.017	6.842	-0.039	-0.039	0.000	0.000	0.000
5	A	260	LEU	0	-0.026	-0.007	9.939	0.021	0.021	0.000	0.000	0.000
6	A	261	ASP	-1	-0.815	-0.929	12.631	-0.160	-0.160	0.000	0.000	0.000
7	A	262	ALA	0	-0.014	0.009	16.328	-0.014	-0.014	0.000	0.000	0.000
8	A	263	MET	0	-0.031	-0.027	19.707	0.014	0.014	0.000	0.000	0.000
9	A	264	GLN	0	0.011	0.024	13.343	-0.011	-0.011	0.000	0.000	0.000
10	A	265	TRP	0	-0.014	-0.037	12.997	-0.034	-0.034	0.000	0.000	0.000
11	A	266	ILE	0	-0.013	0.006	17.643	0.006	0.006	0.000	0.000	0.000
12	A	267	ASN	0	0.003	-0.020	19.909	-0.009	-0.009	0.000	0.000	0.000
13	A	268	GLY	0	-0.026	-0.014	21.626	0.016	0.016	0.000	0.000	0.000
14	A	269	ASP	-1	-0.917	-0.964	24.973	-0.156	-0.156	0.000	0.000	0.000
15	A	270	GLY	0	-0.010	0.002	27.268	0.009	0.009	0.000	0.000	0.000
16	A	271	TYR	0	-0.084	-0.044	30.738	-0.005	-0.005	0.000	0.000	0.000
17	A	272	LEU	0	-0.020	0.000	33.370	0.004	0.004	0.000	0.000	0.000
18	A	273	HIS	0	0.017	0.051	36.643	-0.003	-0.003	0.000	0.000	0.000
19	A	274	ASN	0	-0.031	-0.009	38.818	0.002	0.002	0.000	0.000	0.000
20	A	275	VAL	0	0.057	0.022	41.420	0.002	0.002	0.000	0.000	0.000
21	A	276	PHE	0	-0.043	-0.005	44.194	-0.001	-0.001	0.000	0.000	0.000
22	A	277	VAL	0	0.010	-0.007	44.649	0.001	0.001	0.000	0.000	0.000
23	A	278	ARG	1	0.946	0.988	47.648	0.036	0.036	0.000	0.000	0.000
24	A	279	TRP	0	0.023	0.002	42.709	0.000	0.000	0.000	0.000	0.000
25	A	280	PHE	0	0.016	-0.004	45.598	0.002	0.002	0.000	0.000	0.000
26	A	281	ASN	0	-0.083	-0.042	50.250	0.001	0.001	0.000	0.000	0.000
27	A	282	GLY	0	-0.018	-0.006	52.439	0.001	0.001	0.000	0.000	0.000
28	A	283	ASP	-1	-0.873	-0.931	49.930	-0.039	-0.039	0.000	0.000	0.000
29	A	284	VAL	0	-0.007	0.011	50.191	-0.001	-0.001	0.000	0.000	0.000
30	A	285	ILE	0	-0.038	-0.027	44.364	-0.001	-0.001	0.000	0.000	0.000
31	A	286	ARG	1	0.867	0.936	40.899	0.058	0.058	0.000	0.000	0.000
32	A	287	PRO	0	0.039	0.026	40.842	-0.002	-0.002	0.000	0.000	0.000
33	A	288	LYS	1	0.861	0.946	36.811	0.059	0.059	0.000	0.000	0.000
34	A	289	THR	0	-0.001	-0.048	33.639	0.003	0.003	0.000	0.000	0.000
35	A	290	TRP	0	-0.009	0.006	27.199	-0.003	-0.003	0.000	0.000	0.000
36	A	291	PHE	0	0.011	-0.013	28.685	0.005	0.005	0.000	0.000	0.000
37	A	292	TRP	0	-0.008	0.012	24.090	-0.012	-0.012	0.000	0.000	0.000
38	A	293	GLN	0	-0.055	-0.039	22.566	-0.009	-0.009	0.000	0.000	0.000
39	A	294	ASP	-1	-0.747	-0.864	20.403	-0.240	-0.240	0.000	0.000	0.000
40	A	295	VAL	0	-0.030	-0.007	15.726	0.005	0.005	0.000	0.000	0.000
41	A	296	LYS	1	0.858	0.934	14.568	0.300	0.300	0.000	0.000	0.000
42	A	297	THR	0	-0.029	-0.053	17.345	0.013	0.013	0.000	0.000	0.000
43	A	298	ARG	1	0.816	0.894	17.547	0.301	0.301	0.000	0.000	0.000
44	A	299	LYS	1	0.963	1.011	22.436	0.120	0.120	0.000	0.000	0.000
45	A	300	ILE	0	-0.053	-0.028	25.116	-0.011	-0.011	0.000	0.000	0.000
46	A	301	LEU	0	-0.025	-0.016	24.026	0.010	0.010	0.000	0.000	0.000
47	A	302	GLY	0	-0.001	-0.010	28.321	0.009	0.009	0.000	0.000	0.000
48	A	303	TRP	0	0.013	-0.007	30.462	-0.009	-0.009	0.000	0.000	0.000
49	A	304	ARG	1	0.762	0.875	32.991	0.074	0.074	0.000	0.000	0.000
50	A	305	CYS	0	-0.046	-0.008	36.037	-0.002	-0.002	0.000	0.000	0.000
51	A	306	ASP	-1	-0.803	-0.903	38.636	-0.056	-0.056	0.000	0.000	0.000
52	A	307	VAL	0	-0.001	-0.005	40.922	-0.001	-0.001	0.000	0.000	0.000
53	A	308	SER	0	-0.076	-0.049	40.509	0.001	0.001	0.000	0.000	0.000
54	A	309	GLU	-1	-0.866	-0.932	35.675	-0.073	-0.073	0.000	0.000	0.000
55	A	310	ASN	0	-0.037	-0.024	36.352	0.005	0.005	0.000	0.000	0.000
56	A	311	ILE	0	0.041	0.014	33.066	-0.003	-0.003	0.000	0.000	0.000
57	A	312	ASP	-1	-0.818	-0.881	34.647	-0.066	-0.066	0.000	0.000	0.000
58	A	313	SER	0	0.040	0.014	35.275	0.000	0.000	0.000	0.000	0.000
59	A	314	ILE	0	-0.008	0.014	29.463	-0.004	-0.004	0.000	0.000	0.000
60	A	315	ARG	1	0.804	0.896	31.429	0.061	0.061	0.000	0.000	0.000
61	A	316	LEU	0	-0.007	-0.011	33.144	-0.001	-0.001	0.000	0.000	0.000
62	A	317	SER	0	0.018	0.007	31.547	-0.003	-0.003	0.000	0.000	0.000
63	A	318	PHE	0	-0.006	0.001	25.713	-0.003	-0.003	0.000	0.000	0.000
64	A	319	MET	0	0.004	-0.002	30.207	0.000	0.000	0.000	0.000	0.000
65	A	320	ASP	-1	-0.857	-0.917	32.912	-0.075	-0.075	0.000	0.000	0.000
66	A	321	VAL	0	-0.017	-0.003	26.433	0.001	0.001	0.000	0.000	0.000
67	A	322	VAL	0	0.015	-0.003	27.175	0.001	0.001	0.000	0.000	0.000
68	A	323	THR	0	-0.066	-0.028	29.371	0.006	0.006	0.000	0.000	0.000
69	A	324	ARG	1	0.893	0.952	31.402	0.089	0.089	0.000	0.000	0.000
70	A	325	TYR	0	-0.014	-0.012	26.956	0.004	0.004	0.000	0.000	0.000
71	A	326	GLY	0	0.009	0.017	27.579	0.000	0.000	0.000	0.000	0.000
72	A	327	ILE	0	-0.062	-0.032	24.207	-0.009	-0.009	0.000	0.000	0.000
73	A	328	PRO	0	0.012	0.000	20.449	0.009	0.009	0.000	0.000	0.000
74	A	329	GLU	-1	-0.918	-0.950	19.211	-0.100	-0.100	0.000	0.000	0.000
75	A	330	ASP	-1	-0.790	-0.886	14.338	-0.286	-0.286	0.000	0.000	0.000
76	A	331	PHE	0	0.016	0.005	17.410	-0.030	-0.030	0.000	0.000	0.000
77	A	332	HIS	0	-0.029	-0.017	14.811	-0.021	-0.021	0.000	0.000	0.000
78	A	333	ILE	0	0.031	0.013	18.611	0.001	0.001	0.000	0.000	0.000
79	A	334	THR	0	0.000	0.001	17.930	-0.014	-0.014	0.000	0.000	0.000
80	A	335	ILE	0	0.025	0.007	20.736	0.013	0.013	0.000	0.000	0.000
81	A	336	ASP	-1	-0.763	-0.861	21.084	-0.199	-0.199	0.000	0.000	0.000
82	A	337	ASN	0	0.024	0.003	22.685	0.017	0.017	0.000	0.000	0.000
83	A	338	THR	0	-0.004	-0.010	21.835	0.009	0.009	0.000	0.000	0.000
84	A	339	ARG	1	0.836	0.905	22.547	0.174	0.174	0.000	0.000	0.000
85	A	340	GLY	0	0.043	0.020	27.415	0.010	0.010	0.000	0.000	0.000
86	A	341	ALA	0	-0.077	-0.049	27.932	0.007	0.007	0.000	0.000	0.000
87	A	342	ALA	0	0.057	0.024	27.911	0.001	0.001	0.000	0.000	0.000
88	A	343	ASN	0	-0.004	0.005	29.991	0.003	0.003	0.000	0.000	0.000
89	A	344	LYS	1	0.896	0.960	32.578	0.073	0.073	0.000	0.000	0.000
90	A	345	TRP	0	0.074	0.032	31.703	0.003	0.003	0.000	0.000	0.000
91	A	346	LEU	0	-0.036	-0.028	28.627	0.001	0.001	0.000	0.000	0.000
92	A	347	THR	0	-0.005	0.017	33.101	0.004	0.004	0.000	0.000	0.000
93	A	348	GLY	0	-0.010	-0.002	36.742	0.000	0.000	0.000	0.000	0.000
94	A	349	GLY	0	0.028	0.004	39.000	0.002	0.002	0.000	0.000	0.000
95	A	350	ALA	0	0.030	0.020	42.018	0.001	0.001	0.000	0.000	0.000
96	A	351	PRO	0	0.084	0.018	45.572	0.000	0.000	0.000	0.000	0.000
97	A	352	ASN	0	-0.030	-0.009	46.846	-0.001	-0.001	0.000	0.000	0.000
98	A	353	ARG	1	0.933	0.979	40.413	0.056	0.056	0.000	0.000	0.000
99	A	354	TYR	0	0.022	-0.001	42.168	0.001	0.001	0.000	0.000	0.000
100	A	355	ARG	1	0.746	0.940	49.077	0.035	0.035	0.000	0.000	0.000
101	A	356	PHE	0	-0.056	-0.039	48.064	0.001	0.001	0.000	0.000	0.000
102	A	357	LYS	1	0.987	0.982	49.378	0.031	0.031	0.000	0.000	0.000
103	A	358	VAL	0	-0.038	-0.013	43.219	0.000	0.000	0.000	0.000	0.000
104	A	359	LYS	1	0.923	0.965	43.657	0.042	0.042	0.000	0.000	0.000
105	A	360	GLU	-1	-0.971	-0.978	40.577	-0.051	-0.051	0.000	0.000	0.000
106	A	361	ASP	-1	-0.815	-0.892	38.360	-0.057	-0.057	0.000	0.000	0.000
107	A	362	ASP	-1	-0.797	-0.938	32.919	-0.081	-0.081	0.000	0.000	0.000
108	A	363	PRO	0	-0.032	-0.006	32.568	-0.002	-0.002	0.000	0.000	0.000
109	A	364	LYS	1	0.927	0.964	29.120	0.083	0.083	0.000	0.000	0.000
110	A	365	GLY	0	0.060	0.027	28.979	-0.005	-0.005	0.000	0.000	0.000
111	A	366	LEU	0	-0.031	-0.022	30.663	0.001	0.001	0.000	0.000	0.000
112	A	367	PHE	0	0.008	-0.014	26.723	-0.001	-0.001	0.000	0.000	0.000
113	A	368	LEU	0	0.005	0.006	24.531	-0.006	-0.006	0.000	0.000	0.000
114	A	369	LEU	0	-0.026	0.001	26.425	0.000	0.000	0.000	0.000	0.000
115	A	370	MET	0	-0.088	-0.036	27.997	0.003	0.003	0.000	0.000	0.000
116	A	371	GLY	0	0.038	0.031	24.576	0.002	0.002	0.000	0.000	0.000
117	A	372	ALA	0	-0.069	-0.019	22.363	-0.015	-0.015	0.000	0.000	0.000
118	A	373	LYS	1	0.902	0.954	16.412	0.209	0.209	0.000	0.000	0.000
119	A	374	MET	0	-0.007	0.008	20.086	-0.018	-0.018	0.000	0.000	0.000
120	A	375	HIS	1	0.827	0.919	15.783	0.293	0.293	0.000	0.000	0.000
121	A	376	TRP	0	0.071	0.025	19.926	0.007	0.007	0.000	0.000	0.000
122	A	377	THR	0	-0.004	-0.001	17.149	0.007	0.007	0.000	0.000	0.000
123	A	378	SER	0	0.034	0.006	17.428	-0.008	-0.008	0.000	0.000	0.000
124	A	379	VAL	0	-0.005	0.015	12.133	-0.033	-0.033	0.000	0.000	0.000
125	A	380	VAL	0	-0.046	-0.015	11.462	0.087	0.087	0.000	0.000	0.000
126	A	381	ALA	0	0.040	0.003	10.093	-0.162	-0.162	0.000	0.000	0.000
127	A	382	GLY	0	-0.026	-0.012	8.725	-0.117	-0.117	0.000	0.000	0.000
128	A	383	LYS	1	0.853	0.943	7.717	0.568	0.568	0.000	0.000	0.000
129	A	384	GLY	0	0.057	0.038	5.602	-0.583	-0.583	0.000	0.000	0.000
130	A	385	TRP	0	-0.053	-0.029	6.680	0.071	0.071	0.000	0.000	0.000
131	A	386	GLY	0	0.035	-0.019	9.571	0.097	0.097	0.000	0.000	0.000
132	A	387	GLN	0	0.021	0.025	12.272	0.047	0.047	0.000	0.000	0.000
133	A	388	ALA	0	0.034	0.027	15.113	0.027	0.027	0.000	0.000	0.000
134	A	389	LYS	1	0.958	0.992	17.380	0.195	0.195	0.000	0.000	0.000
135	A	390	PRO	0	-0.048	-0.021	18.929	-0.025	-0.025	0.000	0.000	0.000
136	A	391	VAL	0	0.031	0.007	18.449	0.009	0.009	0.000	0.000	0.000
137	A	392	GLU	-1	-0.864	-0.921	21.055	-0.106	-0.106	0.000	0.000	0.000
138	A	393	ARG	1	0.968	0.971	24.401	0.092	0.092	0.000	0.000	0.000
139	A	394	ALA	0	0.042	0.016	26.891	0.001	0.001	0.000	0.000	0.000
140	A	395	PHE	0	0.033	0.012	22.681	0.001	0.001	0.000	0.000	0.000
141	A	396	GLY	0	0.003	-0.004	24.896	-0.013	-0.013	0.000	0.000	0.000
142	A	397	VAL	0	0.056	0.029	25.777	0.009	0.009	0.000	0.000	0.000
143	A	398	GLY	0	-0.078	-0.039	28.645	0.009	0.009	0.000	0.000	0.000
144	A	399	GLY	0	0.052	0.026	29.323	0.007	0.007	0.000	0.000	0.000
145	A	400	LEU	0	-0.020	-0.013	30.769	0.006	0.006	0.000	0.000	0.000
146	A	401	GLU	-1	-0.940	-0.961	33.257	-0.069	-0.069	0.000	0.000	0.000
147	A	402	GLU	-1	-0.971	-1.014	33.415	-0.075	-0.075	0.000	0.000	0.000
148	A	403	TYR	0	-0.002	0.015	32.897	0.004	0.004	0.000	0.000	0.000
149	A	404	VAL	0	-0.007	-0.001	36.658	0.003	0.003	0.000	0.000	0.000
150	A	405	ASP	-1	-0.791	-0.906	38.720	-0.066	-0.066	0.000	0.000	0.000
151	A	406	LYS	1	0.916	0.956	38.733	0.067	0.067	0.000	0.000	0.000
152	A	407	HIS	0	0.048	0.047	41.511	0.004	0.004	0.000	0.000	0.000
153	A	408	PRO	0	0.040	0.007	43.048	0.002	0.002	0.000	0.000	0.000
154	A	409	ALA	0	-0.001	0.005	46.511	0.002	0.002	0.000	0.000	0.000
155	A	410	LEU	0	-0.027	-0.012	42.810	0.001	0.001	0.000	0.000	0.000
156	A	411	ALA	0	0.006	0.003	46.765	0.000	0.000	0.000	0.000	0.000
157	A	412	GLY	0	-0.022	-0.005	48.265	0.001	0.001	0.000	0.000	0.000
158	A	413	ALA	0	0.029	0.000	47.864	0.001	0.001	0.000	0.000	0.000
159	A	414	TYR	0	-0.031	0.004	40.388	-0.001	-0.001	0.000	0.000	0.000
160	A	415	THR	0	-0.032	-0.019	44.058	0.002	0.002	0.000	0.000	0.000
161	A	416	GLY	0	0.010	0.013	42.303	0.001	0.001	0.000	0.000	0.000
162	A	417	PRO	0	-0.031	-0.039	38.942	0.000	0.000	0.000	0.000	0.000
163	A	418	ASN	0	0.012	0.016	40.943	0.000	0.000	0.000	0.000	0.000
164	A	419	PRO	0	0.000	-0.008	40.953	0.000	0.000	0.000	0.000	0.000
165	A	420	GLN	0	0.019	0.018	42.966	0.002	0.002	0.000	0.000	0.000
166	A	421	ALA	0	0.008	0.006	46.321	0.002	0.002	0.000	0.000	0.000
167	A	422	LYS	1	0.923	0.952	47.925	0.036	0.036	0.000	0.000	0.000
168	A	423	PRO	0	0.034	-0.002	49.021	0.000	0.000	0.000	0.000	0.000
169	A	424	ASP	-1	-0.870	-0.934	51.298	-0.035	-0.035	0.000	0.000	0.000
170	A	425	ASN	0	-0.044	-0.029	53.810	0.000	0.000	0.000	0.000	0.000
171	A	426	TYR	0	-0.061	-0.040	49.448	0.001	0.001	0.000	0.000	0.000
172	A	427	GLY	0	0.021	0.021	53.201	-0.001	-0.001	0.000	0.000	0.000
173	A	428	ASP	-1	-0.914	-0.968	55.262	-0.031	-0.031	0.000	0.000	0.000
174	A	429	ARG	1	0.876	0.948	52.024	0.036	0.036	0.000	0.000	0.000
175	A	430	ALA	0	-0.048	0.001	50.623	-0.001	-0.001	0.000	0.000	0.000
176	A	431	VAL	0	0.011	0.016	46.710	0.001	0.001	0.000	0.000	0.000
177	A	432	ASP	-1	-0.843	-0.943	49.731	-0.040	-0.040	0.000	0.000	0.000
178	A	433	ALA	0	0.036	0.013	47.057	-0.002	-0.002	0.000	0.000	0.000
179	A	434	GLU	-1	-0.916	-0.961	46.177	-0.043	-0.043	0.000	0.000	0.000
180	A	435	LEU	0	0.005	0.009	46.597	-0.001	-0.001	0.000	0.000	0.000
181	A	436	PHE	0	0.011	-0.001	39.897	-0.002	-0.002	0.000	0.000	0.000
182	A	437	LEU	0	0.008	0.002	41.275	-0.003	-0.003	0.000	0.000	0.000
183	A	438	LYS	1	0.948	0.988	41.450	0.044	0.044	0.000	0.000	0.000
184	A	439	THR	0	-0.024	-0.026	41.665	-0.001	-0.001	0.000	0.000	0.000
185	A	440	LEU	0	-0.030	-0.014	35.952	-0.003	-0.003	0.000	0.000	0.000
186	A	441	ALA	0	-0.036	-0.023	37.481	-0.004	-0.004	0.000	0.000	0.000
187	A	442	GLU	-1	-0.914	-0.963	37.355	-0.055	-0.055	0.000	0.000	0.000
188	A	443	GLY	0	0.017	0.000	37.346	-0.002	-0.002	0.000	0.000	0.000
189	A	444	VAL	0	-0.032	-0.030	31.872	-0.004	-0.004	0.000	0.000	0.000
190	A	445	ALA	0	-0.024	-0.015	32.963	-0.005	-0.005	0.000	0.000	0.000
191	A	446	MET	0	0.004	0.006	34.109	0.000	0.000	0.000	0.000	0.000
192	A	447	PHE	0	-0.065	-0.005	27.024	-0.002	-0.002	0.000	0.000	0.000
193	A	448	ASN	0	-0.004	-0.005	28.687	-0.013	-0.013	0.000	0.000	0.000
194	A	449	ALA	0	0.094	0.060	29.663	-0.002	-0.002	0.000	0.000	0.000
195	A	450	ARG	1	0.904	0.973	31.248	0.085	0.085	0.000	0.000	0.000
196	A	451	THR	0	0.023	0.002	30.136	-0.007	-0.007	0.000	0.000	0.000
197	A	452	GLY	0	0.005	-0.002	29.492	0.000	0.000	0.000	0.000	0.000
198	A	453	ARG	1	0.853	0.933	25.170	0.108	0.108	0.000	0.000	0.000
199	A	454	GLU	-1	-0.900	-0.958	24.920	-0.113	-0.113	0.000	0.000	0.000
200	A	455	THR	0	-0.040	-0.022	20.107	-0.009	-0.009	0.000	0.000	0.000
201	A	456	GLU	-1	-0.894	-0.947	15.228	-0.214	-0.214	0.000	0.000	0.000
202	A	457	MET	0	-0.057	-0.030	17.159	0.010	0.010	0.000	0.000	0.000
203	A	458	CYS	0	-0.070	-0.024	19.298	0.018	0.018	0.000	0.000	0.000
204	A	459	GLY	0	0.063	0.037	21.792	0.015	0.015	0.000	0.000	0.000
205	A	460	GLY	0	-0.041	-0.012	22.954	0.012	0.012	0.000	0.000	0.000
206	A	461	LYS	1	0.905	0.951	25.941	0.076	0.076	0.000	0.000	0.000
207	A	462	LEU	0	-0.040	-0.018	24.225	0.005	0.005	0.000	0.000	0.000
208	A	463	SER	0	0.045	0.018	27.082	-0.007	-0.007	0.000	0.000	0.000
209	A	464	PHE	0	-0.029	-0.039	23.587	-0.007	-0.007	0.000	0.000	0.000
210	A	465	ASP	-1	-0.819	-0.922	25.468	-0.106	-0.106	0.000	0.000	0.000
211	A	466	ASP	-1	-0.800	-0.877	26.974	-0.084	-0.084	0.000	0.000	0.000
212	A	467	VAL	0	-0.040	-0.036	21.565	-0.003	-0.003	0.000	0.000	0.000
213	A	468	PHE	0	-0.024	-0.018	22.773	-0.005	-0.005	0.000	0.000	0.000
214	A	469	GLU	-1	-0.954	-0.971	24.164	-0.079	-0.079	0.000	0.000	0.000
215	A	470	ARG	1	0.852	0.934	20.164	0.130	0.130	0.000	0.000	0.000
216	A	471	GLU	-1	-0.914	-0.987	18.569	-0.163	-0.163	0.000	0.000	0.000
217	A	472	TYR	0	-0.054	-0.058	21.448	0.002	0.002	0.000	0.000	0.000
218	A	473	ALA	0	-0.013	-0.001	23.528	0.005	0.005	0.000	0.000	0.000
219	A	474	ARG	1	0.901	0.954	20.307	0.092	0.092	0.000	0.000	0.000
220	A	475	THR	0	-0.010	0.010	20.297	0.001	0.001	0.000	0.000	0.000
221	A	476	ILE	0	0.026	0.026	21.664	0.015	0.015	0.000	0.000	0.000
222	A	477	VAL	0	-0.028	-0.017	22.848	-0.011	-0.011	0.000	0.000	0.000
223	A	478	ARG	1	0.949	0.975	25.394	0.074	0.074	0.000	0.000	0.000
224	A	479	LYS	1	0.955	0.977	28.324	0.070	0.070	0.000	0.000	0.000
225	A	480	PRO	0	0.010	0.019	30.562	0.004	0.004	0.000	0.000	0.000
226	A	481	THR	0	0.042	0.002	32.489	0.003	0.003	0.000	0.000	0.000
227	A	482	GLU	-1	-0.890	-0.956	35.813	-0.041	-0.041	0.000	0.000	0.000
228	A	483	GLU	-1	-0.823	-0.940	38.521	-0.043	-0.043	0.000	0.000	0.000
229	A	484	GLN	0	0.003	0.016	30.521	-0.001	-0.001	0.000	0.000	0.000
230	A	485	LYS	1	0.973	0.996	35.139	0.054	0.054	0.000	0.000	0.000
231	A	486	ARG	1	0.937	0.974	36.488	0.040	0.040	0.000	0.000	0.000
232	A	487	MET	0	-0.022	-0.010	36.365	0.001	0.001	0.000	0.000	0.000
233	A	488	LEU	0	-0.026	-0.015	32.112	-0.002	-0.002	0.000	0.000	0.000
234	A	489	LEU	0	-0.032	0.001	36.131	-0.002	-0.002	0.000	0.000	0.000
235	A	490	LEU	0	-0.033	-0.024	39.256	0.000	0.000	0.000	0.000	0.000
236	A	491	PRO	0	-0.026	-0.006	40.849	0.003	0.003	0.000	0.000	0.000
237	A	492	ALA	0	0.025	0.003	43.903	0.000	0.000	0.000	0.000	0.000
238	A	493	GLU	-1	-0.946	-0.990	47.417	-0.035	-0.035	0.000	0.000	0.000
239	A	494	ALA	0	-0.037	-0.024	49.765	0.001	0.001	0.000	0.000	0.000
240	A	495	VAL	0	-0.001	0.023	52.126	0.001	0.001	0.000	0.000	0.000
241	A	496	ASN	0	-0.012	-0.039	54.952	0.000	0.000	0.000	0.000	0.000
242	A	497	VAL	0	0.004	0.020	56.661	0.000	0.000	0.000	0.000	0.000
243	A	498	SER	0	-0.019	-0.014	59.175	0.001	0.001	0.000	0.000	0.000
244	A	499	ARG	1	0.911	0.926	62.338	0.019	0.019	0.000	0.000	0.000
245	A	500	LYS	1	0.932	0.957	64.587	0.021	0.021	0.000	0.000	0.000
246	A	501	GLY	0	0.010	0.019	60.419	0.000	0.000	0.000	0.000	0.000
247	A	502	GLU	-1	-0.841	-0.925	59.085	-0.023	-0.023	0.000	0.000	0.000
248	A	503	PHE	0	0.007	-0.009	52.719	0.001	0.001	0.000	0.000	0.000
249	A	504	THR	0	-0.004	-0.002	57.695	0.000	0.000	0.000	0.000	0.000
250	A	505	LEU	0	0.022	0.017	51.105	0.000	0.000	0.000	0.000	0.000
251	A	506	LYS	1	0.920	0.944	55.147	0.029	0.029	0.000	0.000	0.000
252	A	507	VAL	0	0.055	0.044	50.760	-0.001	-0.001	0.000	0.000	0.000
253	A	508	GLY	0	0.011	-0.027	52.305	0.001	0.001	0.000	0.000	0.000
254	A	509	GLY	0	0.007	0.005	49.923	-0.001	-0.001	0.000	0.000	0.000
255	A	510	SER	0	0.024	0.025	45.162	0.002	0.002	0.000	0.000	0.000
256	A	511	LEU	0	-0.022	-0.016	45.990	-0.001	-0.001	0.000	0.000	0.000
257	A	512	LYS	1	1.025	1.019	48.941	0.042	0.042	0.000	0.000	0.000
258	A	513	GLY	0	-0.027	-0.029	52.982	0.000	0.000	0.000	0.000	0.000
259	A	514	ALA	0	0.021	0.028	55.180	0.001	0.001	0.000	0.000	0.000
260	A	515	LYS	1	0.897	0.933	56.563	0.025	0.025	0.000	0.000	0.000
261	A	516	ASN	0	0.023	0.004	53.049	0.002	0.002	0.000	0.000	0.000
262	A	517	VAL	0	-0.005	-0.020	56.991	0.000	0.000	0.000	0.000	0.000
263	A	518	TYR	0	0.020	0.014	51.827	0.000	0.000	0.000	0.000	0.000
264	A	519	TYR	0	0.034	0.008	56.581	0.001	0.001	0.000	0.000	0.000
265	A	520	ASN	0	0.071	0.025	55.034	-0.001	-0.001	0.000	0.000	0.000
266	A	521	MET	0	0.037	0.014	57.469	0.000	0.000	0.000	0.000	0.000
267	A	522	ALA	0	0.029	0.025	56.074	0.001	0.001	0.000	0.000	0.000
268	A	523	LEU	0	-0.040	-0.019	54.349	0.001	0.001	0.000	0.000	0.000
269	A	524	MET	0	0.009	0.015	57.933	0.001	0.001	0.000	0.000	0.000
270	A	525	ASN	0	-0.024	-0.007	60.993	0.000	0.000	0.000	0.000	0.000
271	A	526	ALA	0	0.045	0.042	57.565	0.001	0.001	0.000	0.000	0.000
272	A	527	GLY	0	0.021	0.015	59.564	0.000	0.000	0.000	0.000	0.000
273	A	528	VAL	0	-0.042	-0.020	55.345	-0.001	-0.001	0.000	0.000	0.000
274	A	529	LYS	1	0.850	0.931	58.391	0.022	0.022	0.000	0.000	0.000
275	A	530	LYS	1	0.958	0.976	55.254	0.024	0.024	0.000	0.000	0.000
276	A	531	VAL	0	0.015	0.027	51.676	0.000	0.000	0.000	0.000	0.000
277	A	532	VAL	0	0.009	-0.002	46.761	0.000	0.000	0.000	0.000	0.000
278	A	533	VAL	0	0.025	0.015	47.968	0.000	0.000	0.000	0.000	0.000
279	A	534	ARG	1	0.895	0.970	40.006	0.048	0.048	0.000	0.000	0.000
280	A	535	PHE	0	0.036	-0.003	44.255	0.001	0.001	0.000	0.000	0.000
281	A	536	ASP	-1	-0.674	-0.843	41.113	-0.062	-0.062	0.000	0.000	0.000
282	A	537	PRO	0	0.002	-0.004	41.727	0.003	0.003	0.000	0.000	0.000
283	A	538	GLN	0	-0.010	-0.009	40.158	0.000	0.000	0.000	0.000	0.000
284	A	539	GLN	0	0.033	0.019	43.650	0.000	0.000	0.000	0.000	0.000
285	A	540	LEU	0	-0.027	0.011	46.315	0.002	0.002	0.000	0.000	0.000
286	A	541	HIS	0	-0.045	-0.023	47.721	0.004	0.004	0.000	0.000	0.000
287	A	542	SER	0	-0.022	-0.010	49.269	0.001	0.001	0.000	0.000	0.000
288	A	543	THR	0	0.039	0.020	47.720	0.002	0.002	0.000	0.000	0.000
289	A	544	VAL	0	-0.080	-0.026	47.567	-0.002	-0.002	0.000	0.000	0.000
290	A	545	TYR	0	0.027	0.013	44.096	0.001	0.001	0.000	0.000	0.000
291	A	546	CYS	0	-0.050	-0.021	47.525	-0.001	-0.001	0.000	0.000	0.000
292	A	547	TYR	0	0.012	0.009	42.922	-0.001	-0.001	0.000	0.000	0.000
293	A	548	THR	0	0.019	0.000	48.803	0.000	0.000	0.000	0.000	0.000
294	A	549	LEU	0	-0.051	-0.034	49.164	-0.001	-0.001	0.000	0.000	0.000
295	A	550	ASP	-1	-0.872	-0.929	48.613	-0.028	-0.028	0.000	0.000	0.000
296	A	551	GLY	0	0.001	0.001	45.474	-0.001	-0.001	0.000	0.000	0.000
297	A	552	ARG	1	0.967	0.997	45.457	0.025	0.025	0.000	0.000	0.000
298	A	553	PHE	0	0.043	0.009	45.516	0.000	0.000	0.000	0.000	0.000
299	A	554	ILE	0	-0.103	-0.049	47.501	0.002	0.002	0.000	0.000	0.000
300	A	555	CYS	0	-0.047	-0.027	50.449	0.001	0.001	0.000	0.000	0.000
301	A	556	GLU	-1	-0.869	-0.936	48.548	-0.037	-0.037	0.000	0.000	0.000
302	A	557	ALA	0	-0.063	-0.026	50.169	0.001	0.001	0.000	0.000	0.000
303	A	558	GLU	-1	-0.855	-0.922	51.730	-0.031	-0.031	0.000	0.000	0.000
304	A	559	CYS	0	-0.078	-0.050	53.660	0.001	0.001	0.000	0.000	0.000
305	A	560	LEU	0	-0.004	-0.004	55.487	0.001	0.001	0.000	0.000	0.000
306	A	561	NME	0	0.000	0.010	59.110	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:256:ACE )