FMO DATABASE

FMODB ID: LJLY9

Calculation Name: 5FHG-B-Xray323

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5FHG

Chain ID: B

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-09-07

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:

Apendix: None

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. 1.20200129
Remarks	Structural optimization was performed under the unconstrained condition of hydrogen and heavy atoms fixed using MOE with Auto-FMO protocol as OptH.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	324
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4616600.141382
FMO2-HF: Nuclear repulsion	4490474.622003
FMO2-HF: Total energy	-126125.519379
FMO2-MP2: Total energy	-126494.013825

3D Structure Molmil

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(B:19:ACE )

Summations of interaction energy for fragment #1(B:19: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.
-3.216	-1.617	0.515	-0.946	-1.167	-0.002

Interaction energy analysis for fragmet #1(B:19:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.084 / q_NPA : -0.060

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	B	21	GLU	-1	-0.866	-0.932	3.815	0.237	1.397	-0.007	-0.476	-0.677	-0.002
4	B	22	ASN	0	-0.072	-0.022	2.472	-1.265	-0.759	0.521	-0.440	-0.587	0.000
5	B	23	ASN	0	0.066	0.053	5.043	-0.382	-0.452	0.000	-0.003	0.074	0.000
6	B	24	VAL	0	-0.025	-0.012	6.612	0.228	0.228	0.000	0.000	0.000	0.000
7	B	25	PHE	0	-0.033	-0.010	9.321	-0.106	-0.106	0.000	0.000	0.000	0.000
8	B	26	VAL	0	0.006	-0.005	11.744	0.065	0.065	0.000	0.000	0.000	0.000
9	B	27	THR	0	-0.014	-0.007	14.223	-0.044	-0.044	0.000	0.000	0.000	0.000
10	B	28	NME	0	-0.041	-0.019	17.822	0.009	0.009	0.000	0.000	0.000	0.000
11	B	47	ACE	0	-0.018	-0.015	11.459	-0.015	-0.015	0.000	0.000	0.000	0.000
12	B	48	ASN	0	0.025	0.008	12.287	0.123	0.123	0.000	0.000	0.000	0.000
13	B	49	CYS	0	-0.044	-0.001	12.977	-0.032	-0.032	0.000	0.000	0.000	0.000
14	B	50	ILE	0	0.000	-0.008	14.373	0.059	0.059	0.000	0.000	0.000	0.000
15	B	51	VAL	0	0.030	0.012	15.924	-0.007	-0.007	0.000	0.000	0.000	0.000
16	B	52	ALA	0	0.001	-0.017	17.846	0.007	0.007	0.000	0.000	0.000	0.000
17	B	53	ALA	0	0.042	0.033	19.410	0.010	0.010	0.000	0.000	0.000	0.000
18	B	54	PRO	0	-0.002	0.004	22.037	-0.007	-0.007	0.000	0.000	0.000	0.000
19	B	55	THR	0	-0.019	-0.013	24.757	0.000	0.000	0.000	0.000	0.000	0.000
20	B	56	GLY	0	0.056	0.018	26.771	-0.004	-0.004	0.000	0.000	0.000	0.000
21	B	57	ILE	0	-0.011	0.002	28.330	-0.002	-0.002	0.000	0.000	0.000	0.000
22	B	58	ALA	0	0.006	0.008	24.144	0.001	0.001	0.000	0.000	0.000	0.000
23	B	59	ALA	0	-0.008	0.004	23.637	-0.002	-0.002	0.000	0.000	0.000	0.000
24	B	60	ILE	0	0.001	-0.002	24.461	-0.004	-0.004	0.000	0.000	0.000	0.000
25	B	61	ASN	0	-0.068	-0.038	25.815	-0.002	-0.002	0.000	0.000	0.000	0.000
26	B	62	ALA	0	0.013	0.023	20.223	0.004	0.004	0.000	0.000	0.000	0.000
27	B	63	GLY	0	-0.049	-0.013	21.034	-0.010	-0.010	0.000	0.000	0.000	0.000
28	B	64	GLY	0	0.007	-0.002	21.434	-0.015	-0.015	0.000	0.000	0.000	0.000
29	B	65	VAL	0	-0.018	0.000	22.044	0.010	0.010	0.000	0.000	0.000	0.000
30	B	66	THR	0	0.024	0.022	23.088	-0.002	-0.002	0.000	0.000	0.000	0.000
31	B	67	LEU	0	0.059	0.026	19.729	-0.009	-0.009	0.000	0.000	0.000	0.000
32	B	68	HIS	0	-0.021	-0.017	23.474	-0.005	-0.005	0.000	0.000	0.000	0.000
33	B	69	SER	0	-0.038	-0.033	26.876	-0.004	-0.004	0.000	0.000	0.000	0.000
34	B	70	LEU	0	0.000	0.012	19.651	0.000	0.000	0.000	0.000	0.000	0.000
35	B	71	PHE	0	0.063	0.009	18.413	-0.003	-0.003	0.000	0.000	0.000	0.000
36	B	72	GLY	0	-0.005	-0.002	24.452	0.004	0.004	0.000	0.000	0.000	0.000
37	B	73	ILE	0	-0.067	-0.029	23.990	0.002	0.002	0.000	0.000	0.000	0.000
38	B	74	PRO	0	0.009	0.001	28.409	0.005	0.005	0.000	0.000	0.000	0.000
39	B	75	PHE	0	-0.004	-0.004	30.775	0.000	0.000	0.000	0.000	0.000	0.000
40	B	76	GLY	0	0.013	0.005	32.670	0.001	0.001	0.000	0.000	0.000	0.000
41	B	77	PRO	0	-0.068	-0.041	31.151	-0.003	-0.003	0.000	0.000	0.000	0.000
42	B	78	ILE	0	0.020	0.024	28.953	-0.001	-0.001	0.000	0.000	0.000	0.000
43	B	79	THR	0	-0.006	-0.004	29.500	0.000	0.000	0.000	0.000	0.000	0.000
44	B	80	PRO	0	0.006	-0.011	27.940	-0.006	-0.006	0.000	0.000	0.000	0.000
45	B	81	TYR	0	0.005	-0.012	29.795	-0.004	-0.004	0.000	0.000	0.000	0.000
46	B	82	ASP	-1	-0.825	-0.880	32.307	-0.038	-0.038	0.000	0.000	0.000	0.000
47	B	83	ARG	1	0.841	0.928	31.539	0.049	0.049	0.000	0.000	0.000	0.000
48	B	84	LEU	0	0.016	0.010	27.054	0.001	0.001	0.000	0.000	0.000	0.000
49	B	85	GLU	-1	-0.908	-0.962	31.240	-0.063	-0.063	0.000	0.000	0.000	0.000
50	B	86	ASN	0	-0.006	-0.001	27.933	-0.004	-0.004	0.000	0.000	0.000	0.000
51	B	87	LYS	1	0.944	0.977	30.192	0.065	0.065	0.000	0.000	0.000	0.000
52	B	88	PHE	0	-0.013	0.003	25.078	0.003	0.003	0.000	0.000	0.000	0.000
53	B	89	SER	0	0.005	-0.001	29.633	0.000	0.000	0.000	0.000	0.000	0.000
54	B	90	GLU	-1	-0.868	-0.948	29.048	-0.116	-0.116	0.000	0.000	0.000	0.000
55	B	91	TYR	0	0.009	0.000	26.840	-0.010	-0.010	0.000	0.000	0.000	0.000
56	B	92	LYS	1	0.866	0.946	24.299	0.117	0.117	0.000	0.000	0.000	0.000
57	B	93	VAL	0	0.019	0.007	24.085	-0.014	-0.014	0.000	0.000	0.000	0.000
58	B	94	GLU	-1	-0.829	-0.923	23.090	-0.210	-0.210	0.000	0.000	0.000	0.000
59	B	95	LEU	0	-0.068	-0.027	20.979	-0.018	-0.018	0.000	0.000	0.000	0.000
60	B	96	LEU	0	-0.071	-0.055	19.511	-0.025	-0.025	0.000	0.000	0.000	0.000
61	B	97	LEU	0	0.003	0.016	18.304	-0.037	-0.037	0.000	0.000	0.000	0.000
62	B	98	LYS	1	0.888	0.966	17.758	0.235	0.235	0.000	0.000	0.000	0.000
63	B	99	MET	0	-0.074	-0.024	14.686	-0.021	-0.021	0.000	0.000	0.000	0.000
64	B	100	GLU	-1	-0.865	-0.933	10.771	-0.750	-0.750	0.000	0.000	0.000	0.000
65	B	101	LEU	0	-0.049	-0.026	8.047	-0.102	-0.102	0.000	0.000	0.000	0.000
66	B	102	LEU	0	-0.019	-0.015	11.026	0.115	0.115	0.000	0.000	0.000	0.000
67	B	103	ILE	0	-0.006	-0.010	11.884	0.021	0.021	0.000	0.000	0.000	0.000
68	B	104	ILE	0	-0.029	-0.027	14.042	0.012	0.012	0.000	0.000	0.000	0.000
69	B	105	ASP	-1	-0.811	-0.912	16.779	0.024	0.024	0.000	0.000	0.000	0.000
70	B	106	GLU	-1	-0.953	-0.997	18.882	0.010	0.010	0.000	0.000	0.000	0.000
71	B	107	ILE	0	0.019	-0.008	17.283	-0.006	-0.006	0.000	0.000	0.000	0.000
72	B	108	SER	0	-0.033	-0.018	19.924	0.002	0.002	0.000	0.000	0.000	0.000
73	B	109	MET	0	-0.092	-0.042	22.705	-0.001	-0.001	0.000	0.000	0.000	0.000
74	B	110	VAL	0	-0.045	-0.012	20.801	-0.009	-0.009	0.000	0.000	0.000	0.000
75	B	111	ARG	1	0.821	0.872	23.718	0.038	0.038	0.000	0.000	0.000	0.000
76	B	112	PRO	0	0.025	0.016	23.144	-0.009	-0.009	0.000	0.000	0.000	0.000
77	B	113	ASP	-1	-0.633	-0.794	23.400	-0.043	-0.043	0.000	0.000	0.000	0.000
78	B	114	ILE	0	-0.065	-0.012	22.847	-0.010	-0.010	0.000	0.000	0.000	0.000
79	B	115	LEU	0	0.027	0.014	18.045	-0.013	-0.013	0.000	0.000	0.000	0.000
80	B	116	ASP	-1	-0.685	-0.786	20.492	-0.066	-0.066	0.000	0.000	0.000	0.000
81	B	117	THR	0	-0.078	-0.052	22.583	-0.010	-0.010	0.000	0.000	0.000	0.000
82	B	118	ILE	0	0.005	0.000	18.645	-0.006	-0.006	0.000	0.000	0.000	0.000
83	B	119	ASP	-1	-0.760	-0.872	18.832	-0.157	-0.157	0.000	0.000	0.000	0.000
84	B	120	ARG	1	0.828	0.899	19.841	0.062	0.062	0.000	0.000	0.000	0.000
85	B	121	LYS	1	0.818	0.916	22.997	0.099	0.099	0.000	0.000	0.000	0.000
86	B	122	LEU	0	0.016	0.014	16.525	0.005	0.005	0.000	0.000	0.000	0.000
87	B	123	ARG	1	0.847	0.930	19.630	0.123	0.123	0.000	0.000	0.000	0.000
88	B	124	TRP	0	-0.057	-0.028	21.129	0.004	0.004	0.000	0.000	0.000	0.000
89	B	125	VAL	0	-0.042	-0.023	21.476	0.004	0.004	0.000	0.000	0.000	0.000
90	B	126	TYR	0	0.016	-0.012	16.449	-0.008	-0.008	0.000	0.000	0.000	0.000
91	B	127	GLU	-1	-1.007	-0.975	20.743	-0.159	-0.159	0.000	0.000	0.000	0.000
92	B	128	SER	0	0.025	0.026	17.610	0.007	0.007	0.000	0.000	0.000	0.000
93	B	129	ASP	-1	-0.904	-0.961	20.611	-0.110	-0.110	0.000	0.000	0.000	0.000
94	B	130	GLU	-1	-0.947	-0.990	12.402	-0.413	-0.413	0.000	0.000	0.000	0.000
95	B	131	PRO	0	-0.067	-0.054	14.879	0.005	0.005	0.000	0.000	0.000	0.000
96	B	132	PHE	0	0.009	-0.012	13.711	-0.024	-0.024	0.000	0.000	0.000	0.000
97	B	133	GLY	0	-0.009	0.001	15.623	-0.030	-0.030	0.000	0.000	0.000	0.000
98	B	134	GLY	0	0.022	0.027	12.868	-0.011	-0.011	0.000	0.000	0.000	0.000
99	B	135	VAL	0	-0.076	-0.019	11.184	-0.128	-0.128	0.000	0.000	0.000	0.000
100	B	136	GLN	0	0.020	0.017	3.794	-0.227	-0.224	0.001	-0.027	0.023	0.000
101	B	137	VAL	0	-0.006	-0.014	9.069	0.120	0.120	0.000	0.000	0.000	0.000
102	B	138	VAL	0	-0.019	-0.018	8.169	0.094	0.094	0.000	0.000	0.000	0.000
103	B	139	MET	0	-0.066	-0.027	10.821	-0.019	-0.019	0.000	0.000	0.000	0.000
104	B	140	PHE	0	0.071	0.033	12.773	0.056	0.056	0.000	0.000	0.000	0.000
105	B	141	GLY	0	0.052	0.026	16.408	-0.023	-0.023	0.000	0.000	0.000	0.000
106	B	142	NME	0	-0.030	-0.003	19.742	0.019	0.019	0.000	0.000	0.000	0.000
107	B	156	ACE	0	0.001	-0.008	37.798	0.001	0.001	0.000	0.000	0.000	0.000
108	B	157	ILE	0	0.006	-0.011	34.711	-0.002	-0.002	0.000	0.000	0.000	0.000
109	B	158	LEU	0	0.020	0.008	29.455	-0.001	-0.001	0.000	0.000	0.000	0.000
110	B	159	SER	0	0.016	0.004	31.949	0.000	0.000	0.000	0.000	0.000	0.000
111	B	160	ASP	-1	-0.911	-0.935	33.940	-0.008	-0.008	0.000	0.000	0.000	0.000
112	B	161	PHE	0	-0.067	-0.046	30.090	-0.002	-0.002	0.000	0.000	0.000	0.000
113	B	162	TYR	0	-0.116	-0.095	24.984	-0.002	-0.002	0.000	0.000	0.000	0.000
114	B	163	ASP	-1	-0.906	-0.942	27.812	0.012	0.012	0.000	0.000	0.000	0.000
115	B	164	GLY	0	-0.044	-0.036	28.185	0.007	0.007	0.000	0.000	0.000	0.000
116	B	165	PHE	0	-0.040	-0.030	27.882	-0.005	-0.005	0.000	0.000	0.000	0.000
117	B	166	PHE	0	0.013	0.009	23.969	-0.001	-0.001	0.000	0.000	0.000	0.000
118	B	167	PHE	0	0.079	0.032	16.715	-0.005	-0.005	0.000	0.000	0.000	0.000
119	B	168	PHE	0	0.008	0.002	19.436	-0.007	-0.007	0.000	0.000	0.000	0.000
120	B	169	ASN	0	-0.029	-0.017	20.398	0.003	0.003	0.000	0.000	0.000	0.000
121	B	170	ALA	0	0.013	0.016	20.198	-0.005	-0.005	0.000	0.000	0.000	0.000
122	B	171	LEU	0	0.000	-0.020	21.338	0.007	0.007	0.000	0.000	0.000	0.000
123	B	172	VAL	0	0.011	0.011	16.879	0.006	0.006	0.000	0.000	0.000	0.000
124	B	173	PHE	0	-0.016	-0.012	14.430	-0.002	-0.002	0.000	0.000	0.000	0.000
125	B	174	LYS	1	0.918	0.958	18.158	0.031	0.031	0.000	0.000	0.000	0.000
126	B	175	ARG	1	0.806	0.881	18.263	0.121	0.121	0.000	0.000	0.000	0.000
127	B	176	THR	0	0.049	0.022	12.367	-0.001	-0.001	0.000	0.000	0.000	0.000
128	B	177	GLY	0	0.029	0.021	12.501	0.017	0.017	0.000	0.000	0.000	0.000
129	B	178	PHE	0	-0.029	-0.016	10.194	-0.046	-0.046	0.000	0.000	0.000	0.000
130	B	179	HIS	0	0.005	-0.016	6.826	-0.072	-0.072	0.000	0.000	0.000	0.000
131	B	180	ILE	0	-0.012	-0.009	10.511	-0.078	-0.078	0.000	0.000	0.000	0.000
132	B	181	VAL	0	0.002	-0.001	10.624	0.048	0.048	0.000	0.000	0.000	0.000
133	B	182	NME	0	0.002	0.007	13.564	-0.049	-0.049	0.000	0.000	0.000	0.000
134	B	221	ACE	0	0.001	-0.007	55.144	0.000	0.000	0.000	0.000	0.000	0.000
135	B	222	ILE	0	0.043	0.008	49.236	0.000	0.000	0.000	0.000	0.000	0.000
136	B	223	SER	0	0.030	0.028	49.164	-0.001	-0.001	0.000	0.000	0.000	0.000
137	B	224	SER	0	0.005	0.006	50.272	0.000	0.000	0.000	0.000	0.000	0.000
138	B	225	SER	0	-0.060	-0.016	51.497	-0.001	-0.001	0.000	0.000	0.000	0.000
139	B	226	TYR	0	0.020	-0.014	48.693	0.000	0.000	0.000	0.000	0.000	0.000
140	B	227	ASP	-1	-0.879	-0.940	51.205	0.011	0.011	0.000	0.000	0.000	0.000
141	B	228	ASN	0	-0.044	-0.034	48.282	0.000	0.000	0.000	0.000	0.000	0.000
142	B	229	GLU	-1	-0.911	-0.962	46.134	0.019	0.019	0.000	0.000	0.000	0.000
143	B	230	TYR	0	-0.007	-0.008	44.456	0.001	0.001	0.000	0.000	0.000	0.000
144	B	231	ILE	0	-0.030	0.010	39.596	-0.002	-0.002	0.000	0.000	0.000	0.000
145	B	232	HIS	0	-0.011	-0.013	42.728	0.002	0.002	0.000	0.000	0.000	0.000
146	B	233	ILE	0	0.021	0.016	37.635	-0.001	-0.001	0.000	0.000	0.000	0.000
147	B	234	CYS	0	-0.034	-0.022	40.895	0.000	0.000	0.000	0.000	0.000	0.000
148	B	235	THR	0	0.026	0.004	39.821	0.001	0.001	0.000	0.000	0.000	0.000
149	B	236	HIS	0	0.021	0.011	40.013	-0.002	-0.002	0.000	0.000	0.000	0.000
150	B	237	LYS	1	0.955	0.963	40.292	0.007	0.007	0.000	0.000	0.000	0.000
151	B	238	ALA	0	0.009	0.015	42.228	0.000	0.000	0.000	0.000	0.000	0.000
152	B	239	ASP	-1	-0.837	-0.922	45.508	0.005	0.005	0.000	0.000	0.000	0.000
153	B	240	VAL	0	-0.050	-0.026	41.410	0.000	0.000	0.000	0.000	0.000	0.000
154	B	241	GLU	-1	-0.877	-0.955	43.539	-0.003	-0.003	0.000	0.000	0.000	0.000
155	B	242	LYS	1	0.881	0.951	46.164	-0.003	-0.003	0.000	0.000	0.000	0.000
156	B	243	ILE	0	-0.011	0.004	46.299	0.000	0.000	0.000	0.000	0.000	0.000
157	B	244	ASN	0	0.013	-0.009	43.277	0.001	0.001	0.000	0.000	0.000	0.000
158	B	245	ALA	0	0.019	0.010	47.744	0.000	0.000	0.000	0.000	0.000	0.000
159	B	246	ASP	-1	-0.835	-0.928	50.510	0.002	0.002	0.000	0.000	0.000	0.000
160	B	247	LYS	1	0.847	0.940	50.334	-0.008	-0.008	0.000	0.000	0.000	0.000
161	B	248	LEU	0	-0.021	0.005	49.849	0.000	0.000	0.000	0.000	0.000	0.000
162	B	249	GLY	0	0.020	0.028	52.099	0.000	0.000	0.000	0.000	0.000	0.000
163	B	250	GLU	-1	-0.924	-0.978	54.883	-0.002	-0.002	0.000	0.000	0.000	0.000
164	B	251	GLN	0	-0.058	-0.032	57.349	-0.001	-0.001	0.000	0.000	0.000	0.000
165	B	252	GLU	-1	-0.964	-0.986	57.131	0.001	0.001	0.000	0.000	0.000	0.000
166	B	253	ILE	0	-0.033	-0.003	52.326	0.000	0.000	0.000	0.000	0.000	0.000
167	B	254	ARG	1	0.863	0.915	51.534	0.004	0.004	0.000	0.000	0.000	0.000
168	B	255	ASN	0	-0.018	-0.049	49.529	0.001	0.001	0.000	0.000	0.000	0.000
169	B	256	TYR	0	-0.065	-0.044	46.035	0.000	0.000	0.000	0.000	0.000	0.000
170	B	257	ASP	-1	-0.823	-0.886	45.870	-0.012	-0.012	0.000	0.000	0.000	0.000
171	B	258	ILE	0	-0.038	-0.008	38.385	0.000	0.000	0.000	0.000	0.000	0.000
172	B	259	VAL	0	-0.029	-0.014	41.625	-0.001	-0.001	0.000	0.000	0.000	0.000
173	B	260	ILE	0	0.013	-0.007	38.156	-0.001	-0.001	0.000	0.000	0.000	0.000
174	B	261	LYS	1	0.903	0.954	38.355	0.030	0.030	0.000	0.000	0.000	0.000
175	B	262	ASP	-1	-0.867	-0.925	37.097	-0.047	-0.047	0.000	0.000	0.000	0.000
176	B	263	LYS	1	0.937	0.964	34.287	0.065	0.065	0.000	0.000	0.000	0.000
177	B	264	PHE	0	0.024	0.010	32.253	-0.003	-0.003	0.000	0.000	0.000	0.000
178	B	265	PRO	0	-0.026	-0.001	32.627	0.004	0.004	0.000	0.000	0.000	0.000
179	B	266	GLU	-1	-0.805	-0.905	35.210	-0.021	-0.021	0.000	0.000	0.000	0.000
180	B	267	SER	0	-0.066	-0.037	34.039	0.001	0.001	0.000	0.000	0.000	0.000
181	B	268	SER	0	-0.027	-0.036	31.187	-0.001	-0.001	0.000	0.000	0.000	0.000
182	B	269	ILE	0	-0.006	0.012	32.180	0.000	0.000	0.000	0.000	0.000	0.000
183	B	270	PRO	0	-0.007	-0.003	31.608	0.003	0.003	0.000	0.000	0.000	0.000
184	B	271	CYS	0	-0.048	-0.009	33.744	0.003	0.003	0.000	0.000	0.000	0.000
185	B	272	ASP	-1	-0.830	-0.899	37.134	-0.006	-0.006	0.000	0.000	0.000	0.000
186	B	273	LEU	0	0.034	0.010	40.376	-0.001	-0.001	0.000	0.000	0.000	0.000
187	B	274	HIS	0	-0.042	-0.032	42.719	-0.001	-0.001	0.000	0.000	0.000	0.000
188	B	275	LEU	0	-0.001	0.028	42.548	0.001	0.001	0.000	0.000	0.000	0.000
189	B	276	LYS	1	0.938	0.967	45.417	0.007	0.007	0.000	0.000	0.000	0.000
190	B	277	LEU	0	0.003	-0.001	45.308	0.001	0.001	0.000	0.000	0.000	0.000
191	B	278	ARG	1	0.899	0.937	49.490	-0.005	-0.005	0.000	0.000	0.000	0.000
192	B	279	VAL	0	0.039	0.014	51.087	0.001	0.001	0.000	0.000	0.000	0.000
193	B	280	GLY	0	-0.010	-0.015	51.665	0.000	0.000	0.000	0.000	0.000	0.000
194	B	281	ALA	0	-0.055	-0.022	48.395	0.001	0.001	0.000	0.000	0.000	0.000
195	B	282	ARG	1	0.823	0.883	43.603	-0.015	-0.015	0.000	0.000	0.000	0.000
196	B	283	VAL	0	-0.008	-0.001	42.645	-0.001	-0.001	0.000	0.000	0.000	0.000
197	B	284	MET	0	-0.010	0.012	35.511	0.003	0.003	0.000	0.000	0.000	0.000
198	B	285	SER	0	-0.014	-0.020	35.484	-0.002	-0.002	0.000	0.000	0.000	0.000
199	B	286	LEU	0	-0.018	-0.006	34.124	0.002	0.002	0.000	0.000	0.000	0.000
200	B	287	VAL	0	-0.016	-0.003	31.044	-0.001	-0.001	0.000	0.000	0.000	0.000
201	B	288	ASN	0	-0.006	-0.017	27.013	0.006	0.006	0.000	0.000	0.000	0.000
202	B	289	ASP	-1	-0.820	-0.900	30.565	0.000	0.000	0.000	0.000	0.000	0.000
203	B	290	SER	0	-0.007	-0.013	29.970	0.001	0.001	0.000	0.000	0.000	0.000
204	B	291	LEU	0	-0.013	0.004	32.076	0.002	0.002	0.000	0.000	0.000	0.000
205	B	292	LYS	1	0.861	0.934	34.824	0.001	0.001	0.000	0.000	0.000	0.000
206	B	293	GLY	0	-0.038	-0.005	35.449	0.001	0.001	0.000	0.000	0.000	0.000
207	B	294	TYR	0	-0.031	-0.027	34.901	0.001	0.001	0.000	0.000	0.000	0.000
208	B	295	TYR	0	0.032	0.015	31.060	0.000	0.000	0.000	0.000	0.000	0.000
209	B	296	ASN	0	0.031	0.021	29.012	-0.003	-0.003	0.000	0.000	0.000	0.000
210	B	297	GLY	0	0.068	0.011	31.887	0.004	0.004	0.000	0.000	0.000	0.000
211	B	298	MET	0	-0.106	-0.018	34.497	0.001	0.001	0.000	0.000	0.000	0.000
212	B	299	LEU	0	0.027	0.019	36.878	-0.003	-0.003	0.000	0.000	0.000	0.000
213	B	300	GLY	0	0.050	0.018	40.493	0.001	0.001	0.000	0.000	0.000	0.000
214	B	301	ILE	0	-0.055	-0.010	43.711	-0.001	-0.001	0.000	0.000	0.000	0.000
215	B	302	VAL	0	-0.001	0.011	46.707	0.000	0.000	0.000	0.000	0.000	0.000
216	B	303	THR	0	-0.025	-0.025	48.471	0.000	0.000	0.000	0.000	0.000	0.000
217	B	304	ALA	0	-0.001	-0.004	50.218	0.000	0.000	0.000	0.000	0.000	0.000
218	B	305	LEU	0	-0.012	0.007	49.016	0.000	0.000	0.000	0.000	0.000	0.000
219	B	306	GLU	-1	-0.936	-0.960	50.193	-0.002	-0.002	0.000	0.000	0.000	0.000
220	B	307	ASP	-1	-0.828	-0.888	50.266	-0.007	-0.007	0.000	0.000	0.000	0.000
221	B	308	ASN	0	0.006	-0.003	46.698	-0.002	-0.002	0.000	0.000	0.000	0.000
222	B	309	VAL	0	0.034	0.024	45.743	0.000	0.000	0.000	0.000	0.000	0.000
223	B	310	ILE	0	0.019	0.031	44.409	0.000	0.000	0.000	0.000	0.000	0.000
224	B	311	THR	0	-0.023	-0.015	45.262	0.001	0.001	0.000	0.000	0.000	0.000
225	B	312	VAL	0	0.047	0.024	43.387	0.000	0.000	0.000	0.000	0.000	0.000
226	B	313	ARG	1	0.945	0.994	45.018	-0.014	-0.014	0.000	0.000	0.000	0.000
227	B	314	MET	0	0.031	-0.002	39.423	-0.001	-0.001	0.000	0.000	0.000	0.000
228	B	315	ASP	-1	-0.725	-0.833	41.583	0.019	0.019	0.000	0.000	0.000	0.000
229	B	316	ASN	0	-0.035	-0.010	39.226	-0.001	-0.001	0.000	0.000	0.000	0.000
230	B	317	GLY	0	-0.035	-0.029	42.475	0.000	0.000	0.000	0.000	0.000	0.000
231	B	318	ARG	1	0.922	0.963	38.770	-0.024	-0.024	0.000	0.000	0.000	0.000
232	B	319	THR	0	-0.007	-0.004	44.183	-0.001	-0.001	0.000	0.000	0.000	0.000
233	B	320	ILE	0	-0.001	0.006	39.112	0.000	0.000	0.000	0.000	0.000	0.000
234	B	321	LYS	1	0.943	0.971	43.236	-0.003	-0.003	0.000	0.000	0.000	0.000
235	B	322	PHE	0	0.002	-0.010	37.970	-0.001	-0.001	0.000	0.000	0.000	0.000
236	B	323	GLU	-1	-0.887	-0.958	40.695	-0.006	-0.006	0.000	0.000	0.000	0.000
237	B	324	ARG	1	0.842	0.897	40.086	0.012	0.012	0.000	0.000	0.000	0.000
238	B	325	TYR	0	0.028	0.017	30.061	0.001	0.001	0.000	0.000	0.000	0.000
239	B	326	THR	0	-0.014	-0.049	34.241	0.000	0.000	0.000	0.000	0.000	0.000
240	B	327	TRP	0	0.006	-0.002	30.332	-0.001	-0.001	0.000	0.000	0.000	0.000
241	B	328	SER	0	-0.022	-0.044	29.144	-0.003	-0.003	0.000	0.000	0.000	0.000
242	B	329	ASN	0	-0.009	-0.022	29.161	-0.003	-0.003	0.000	0.000	0.000	0.000
243	B	330	THR	0	-0.013	-0.003	25.459	-0.004	-0.004	0.000	0.000	0.000	0.000
244	B	331	GLN	0	-0.062	-0.052	25.801	0.004	0.004	0.000	0.000	0.000	0.000
245	B	332	TYR	0	0.025	0.017	19.234	0.003	0.003	0.000	0.000	0.000	0.000
246	B	333	THR	0	0.042	0.025	23.926	0.003	0.003	0.000	0.000	0.000	0.000
247	B	334	LEU	0	0.042	0.037	21.296	-0.011	-0.011	0.000	0.000	0.000	0.000
248	B	335	LYS	1	0.811	0.881	23.201	0.144	0.144	0.000	0.000	0.000	0.000
249	B	336	ASP	-1	-0.806	-0.880	23.267	-0.154	-0.154	0.000	0.000	0.000	0.000
250	B	337	ASN	0	-0.061	-0.055	21.333	-0.006	-0.006	0.000	0.000	0.000	0.000
251	B	338	GLU	-1	-0.852	-0.906	18.757	-0.292	-0.292	0.000	0.000	0.000	0.000
252	B	339	ILE	0	-0.001	-0.026	17.214	-0.001	-0.001	0.000	0.000	0.000	0.000
253	B	340	VAL	0	-0.063	-0.005	20.155	0.000	0.000	0.000	0.000	0.000	0.000
254	B	341	LYS	1	0.906	0.953	21.863	0.100	0.100	0.000	0.000	0.000	0.000
255	B	342	GLU	-1	-0.862	-0.912	24.343	-0.094	-0.094	0.000	0.000	0.000	0.000
256	B	343	GLU	-1	-0.901	-0.937	28.130	-0.051	-0.051	0.000	0.000	0.000	0.000
257	B	344	ILE	0	-0.052	-0.024	30.292	0.001	0.001	0.000	0.000	0.000	0.000
258	B	345	GLY	0	0.053	0.014	32.551	0.004	0.004	0.000	0.000	0.000	0.000
259	B	346	SER	0	-0.011	0.002	33.006	0.000	0.000	0.000	0.000	0.000	0.000
260	B	347	CYS	0	-0.041	0.005	34.988	0.002	0.002	0.000	0.000	0.000	0.000
261	B	348	THR	0	-0.020	0.013	36.237	0.000	0.000	0.000	0.000	0.000	0.000
262	B	349	GLN	0	0.015	-0.008	38.686	0.001	0.001	0.000	0.000	0.000	0.000
263	B	350	PHE	0	-0.011	0.012	38.805	0.000	0.000	0.000	0.000	0.000	0.000
264	B	351	PRO	0	-0.005	0.014	35.816	0.000	0.000	0.000	0.000	0.000	0.000
265	B	352	LEU	0	-0.025	-0.025	37.562	0.003	0.003	0.000	0.000	0.000	0.000
266	B	353	THR	0	-0.017	-0.028	38.616	-0.002	-0.002	0.000	0.000	0.000	0.000
267	B	354	LEU	0	-0.009	0.001	41.141	0.002	0.002	0.000	0.000	0.000	0.000
268	B	355	ALA	0	-0.015	-0.014	41.010	0.000	0.000	0.000	0.000	0.000	0.000
269	B	356	TRP	0	0.014	-0.002	42.686	0.001	0.001	0.000	0.000	0.000	0.000
270	B	357	ALA	0	-0.008	0.000	43.344	0.001	0.001	0.000	0.000	0.000	0.000
271	B	358	ILE	0	0.015	0.006	35.923	-0.002	-0.002	0.000	0.000	0.000	0.000
272	B	359	THR	0	0.026	0.022	37.308	0.001	0.001	0.000	0.000	0.000	0.000
273	B	360	ILE	0	0.062	0.042	34.069	0.002	0.002	0.000	0.000	0.000	0.000
274	B	361	HIS	0	0.002	0.010	30.420	0.004	0.004	0.000	0.000	0.000	0.000
275	B	362	LYS	1	0.980	0.979	32.241	0.003	0.003	0.000	0.000	0.000	0.000
276	B	363	SER	0	0.001	-0.006	33.072	0.001	0.001	0.000	0.000	0.000	0.000
277	B	364	GLN	0	-0.001	-0.016	26.291	0.002	0.002	0.000	0.000	0.000	0.000
278	B	365	GLY	0	-0.005	0.006	27.356	-0.001	-0.001	0.000	0.000	0.000	0.000
279	B	366	LEU	0	-0.035	-0.004	28.115	0.001	0.001	0.000	0.000	0.000	0.000
280	B	367	THR	0	-0.017	-0.013	30.732	0.002	0.002	0.000	0.000	0.000	0.000
281	B	368	PHE	0	-0.004	-0.016	33.387	-0.002	-0.002	0.000	0.000	0.000	0.000
282	B	369	ASP	-1	-0.843	-0.904	37.056	0.035	0.035	0.000	0.000	0.000	0.000
283	B	370	LYS	1	0.918	0.958	39.592	-0.022	-0.022	0.000	0.000	0.000	0.000
284	B	371	ILE	0	-0.010	0.000	38.381	-0.002	-0.002	0.000	0.000	0.000	0.000
285	B	372	ILE	0	0.000	0.010	41.987	0.001	0.001	0.000	0.000	0.000	0.000
286	B	373	ILE	0	-0.062	-0.044	39.611	-0.001	-0.001	0.000	0.000	0.000	0.000
287	B	374	HIS	1	0.883	0.938	43.089	-0.015	-0.015	0.000	0.000	0.000	0.000
288	B	375	NME	0	-0.003	0.011	41.912	0.000	0.000	0.000	0.000	0.000	0.000
289	B	384	ACE	0	0.023	0.000	37.759	-0.001	-0.001	0.000	0.000	0.000	0.000
290	B	385	TYR	0	0.025	0.003	28.677	0.002	0.002	0.000	0.000	0.000	0.000
291	B	386	VAL	0	0.051	0.030	31.278	0.001	0.001	0.000	0.000	0.000	0.000
292	B	387	ALA	0	0.015	0.026	33.421	0.000	0.000	0.000	0.000	0.000	0.000
293	B	388	LEU	0	0.024	0.008	36.442	0.000	0.000	0.000	0.000	0.000	0.000
294	B	389	SER	0	-0.057	-0.042	31.330	0.001	0.001	0.000	0.000	0.000	0.000
295	B	390	ARG	1	0.873	0.930	30.576	-0.028	-0.028	0.000	0.000	0.000	0.000
296	B	391	CYS	0	-0.049	0.009	34.648	-0.003	-0.003	0.000	0.000	0.000	0.000
297	B	392	ARG	1	0.874	0.903	33.937	-0.033	-0.033	0.000	0.000	0.000	0.000
298	B	393	THR	0	-0.012	-0.009	35.486	0.003	0.003	0.000	0.000	0.000	0.000
299	B	394	LEU	0	0.054	0.017	38.093	-0.002	-0.002	0.000	0.000	0.000	0.000
300	B	395	GLU	-1	-0.917	-0.971	40.348	0.038	0.038	0.000	0.000	0.000	0.000
301	B	396	GLY	0	-0.008	0.012	41.621	-0.002	-0.002	0.000	0.000	0.000	0.000
302	B	397	ILE	0	-0.040	-0.026	38.448	-0.002	-0.002	0.000	0.000	0.000	0.000
303	B	398	VAL	0	0.019	0.014	42.681	0.000	0.000	0.000	0.000	0.000	0.000
304	B	399	SER	0	-0.045	-0.014	44.822	0.000	0.000	0.000	0.000	0.000	0.000
305	B	400	ASP	-1	-0.864	-0.953	46.396	0.015	0.015	0.000	0.000	0.000	0.000
306	B	401	NME	0	-0.020	0.015	48.328	-0.001	-0.001	0.000	0.000	0.000	0.000
307	B	416	ACE	0	0.000	-0.011	27.233	-0.001	-0.001	0.000	0.000	0.000	0.000
308	B	417	PHE	0	0.027	0.007	17.903	-0.003	-0.003	0.000	0.000	0.000	0.000
309	B	418	GLU	-1	-0.771	-0.895	21.556	0.127	0.127	0.000	0.000	0.000	0.000
310	B	419	ARG	1	0.815	0.895	22.225	-0.091	-0.091	0.000	0.000	0.000	0.000
311	B	420	ALA	0	0.051	0.052	21.731	0.006	0.006	0.000	0.000	0.000	0.000
312	B	421	TYR	0	0.120	0.097	16.896	0.014	0.014	0.000	0.000	0.000	0.000
313	B	422	LYS	1	0.824	0.925	18.124	-0.130	-0.130	0.000	0.000	0.000	0.000
314	B	423	SER	0	-0.078	-0.041	19.896	0.007	0.007	0.000	0.000	0.000	0.000
315	B	424	GLU	-1	-0.953	-0.973	18.317	0.148	0.148	0.000	0.000	0.000	0.000
316	B	425	GLY	0	0.000	-0.018	15.913	0.027	0.027	0.000	0.000	0.000	0.000
317	B	426	ASN	0	-0.074	-0.057	14.316	0.034	0.034	0.000	0.000	0.000	0.000
318	B	427	TYR	0	-0.018	-0.030	10.159	0.051	0.051	0.000	0.000	0.000	0.000
319	B	428	TYR	0	0.011	-0.005	14.185	-0.044	-0.044	0.000	0.000	0.000	0.000
320	B	429	GLY	0	0.064	0.040	14.842	-0.004	-0.004	0.000	0.000	0.000	0.000
321	B	430	LYS	1	0.918	0.982	16.261	0.026	0.026	0.000	0.000	0.000	0.000
322	B	431	ARG	1	0.908	0.976	13.273	-0.276	-0.276	0.000	0.000	0.000	0.000
323	B	432	LEU	0	0.007	0.004	9.585	-0.012	-0.012	0.000	0.000	0.000	0.000
324	B	433	NME	0	0.012	0.024	12.103	0.048	0.048	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:19:ACE )