FMO DATABASE

FMODB ID: 9Y652

Calculation Name: 3CUQ-B-Xray312

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CUQ

Chain ID: B

ChEMBL ID:

UniProt ID: Q96H20

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:

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	208
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2031572.105633
FMO2-HF: Nuclear repulsion	1948723.461952
FMO2-HF: Total energy	-82848.643681
FMO2-MP2: Total energy	-83081.682017

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(B:171:ACE )

Summations of interaction energy for fragment #1(B:171: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.
2.127	1.254	6.499	-3.27	-2.355	-0.012

Interaction energy analysis for fragmet #1(B:171:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.062 / q_NPA : 0.000

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	173	ASN	0	0.082	0.034	3.893	0.537	1.493	-0.004	-0.371	-0.581	-0.001
4	B	174	ILE	0	0.040	0.058	2.322	2.356	-0.638	6.371	-2.252	-1.124	-0.005
5	B	175	SER	0	-0.020	-0.030	3.041	-0.796	0.377	0.132	-0.642	-0.664	-0.006
6	B	176	GLU	-1	-0.881	-0.919	5.044	-0.118	-0.126	0.000	-0.005	0.014	0.000
7	B	177	ALA	0	-0.004	0.003	7.625	0.038	0.038	0.000	0.000	0.000	0.000
8	B	178	PHE	0	-0.047	-0.048	6.993	0.054	0.054	0.000	0.000	0.000	0.000
9	B	179	GLU	-1	-0.906	-0.930	9.319	0.342	0.342	0.000	0.000	0.000	0.000
10	B	180	ASP	-1	-0.876	-0.944	11.076	0.007	0.007	0.000	0.000	0.000	0.000
11	B	181	LEU	0	-0.041	-0.017	12.454	-0.029	-0.029	0.000	0.000	0.000	0.000
12	B	182	SER	0	0.004	-0.013	13.728	-0.022	-0.022	0.000	0.000	0.000	0.000
13	B	183	LYS	1	0.918	0.958	15.001	-0.121	-0.121	0.000	0.000	0.000	0.000
14	B	184	LEU	0	-0.011	-0.008	16.875	-0.012	-0.012	0.000	0.000	0.000	0.000
15	B	185	MET	0	0.002	0.000	18.282	-0.010	-0.010	0.000	0.000	0.000	0.000
16	B	186	ILE	0	-0.006	0.013	19.775	-0.006	-0.006	0.000	0.000	0.000	0.000
17	B	187	LYS	1	0.958	0.978	21.540	-0.031	-0.031	0.000	0.000	0.000	0.000
18	B	188	ALA	0	0.038	0.026	23.265	-0.005	-0.005	0.000	0.000	0.000	0.000
19	B	189	LYS	1	0.960	0.969	24.436	-0.063	-0.063	0.000	0.000	0.000	0.000
20	B	190	GLU	-1	-0.847	-0.912	26.450	0.040	0.040	0.000	0.000	0.000	0.000
21	B	191	MET	0	-0.039	-0.021	27.095	-0.004	-0.004	0.000	0.000	0.000	0.000
22	B	192	VAL	0	-0.062	-0.010	27.918	-0.002	-0.002	0.000	0.000	0.000	0.000
23	B	193	GLU	-1	-0.957	-1.001	29.339	0.043	0.043	0.000	0.000	0.000	0.000
24	B	194	LEU	0	-0.011	-0.003	32.302	-0.002	-0.002	0.000	0.000	0.000	0.000
25	B	195	SER	0	-0.062	-0.066	33.267	-0.003	-0.003	0.000	0.000	0.000	0.000
26	B	196	LYS	1	0.929	0.957	32.821	-0.034	-0.034	0.000	0.000	0.000	0.000
27	B	197	SER	0	0.026	0.011	37.324	0.000	0.000	0.000	0.000	0.000	0.000
28	B	198	ILE	0	-0.071	-0.001	38.137	-0.001	-0.001	0.000	0.000	0.000	0.000
29	B	199	ALA	0	0.013	0.017	40.748	-0.002	-0.002	0.000	0.000	0.000	0.000
30	B	200	ASN	0	-0.044	-0.019	42.391	0.000	0.000	0.000	0.000	0.000	0.000
31	B	201	LYS	1	0.975	0.977	45.582	-0.007	-0.007	0.000	0.000	0.000	0.000
32	B	202	NME	0	0.026	0.033	48.716	0.000	0.000	0.000	0.000	0.000	0.000
33	B	211	ACE	0	0.021	0.002	50.693	0.000	0.000	0.000	0.000	0.000	0.000
34	B	212	ASP	-1	-0.906	-0.990	45.984	-0.005	-0.005	0.000	0.000	0.000	0.000
35	B	213	GLU	-1	-0.898	-0.924	47.817	0.002	0.002	0.000	0.000	0.000	0.000
36	B	214	THR	0	0.013	0.003	43.435	0.000	0.000	0.000	0.000	0.000	0.000
37	B	215	ILE	0	-0.006	0.010	42.934	0.000	0.000	0.000	0.000	0.000	0.000
38	B	216	ARG	1	0.916	0.939	40.868	0.005	0.005	0.000	0.000	0.000	0.000
39	B	217	PHE	0	0.050	0.017	38.081	-0.001	-0.001	0.000	0.000	0.000	0.000
40	B	218	LYS	1	0.844	0.939	37.984	-0.002	-0.002	0.000	0.000	0.000	0.000
41	B	219	SER	0	-0.020	0.001	37.301	-0.001	-0.001	0.000	0.000	0.000	0.000
42	B	220	TYR	0	-0.028	0.009	33.473	-0.002	-0.002	0.000	0.000	0.000	0.000
43	B	221	LEU	0	-0.009	-0.015	33.567	0.001	0.001	0.000	0.000	0.000	0.000
44	B	222	LEU	0	-0.049	-0.031	33.007	0.001	0.001	0.000	0.000	0.000	0.000
45	B	223	SER	0	-0.021	-0.018	31.038	-0.002	-0.002	0.000	0.000	0.000	0.000
46	B	224	MET	0	-0.057	-0.008	27.144	0.000	0.000	0.000	0.000	0.000	0.000
47	B	225	GLY	0	0.056	0.034	28.164	0.000	0.000	0.000	0.000	0.000	0.000
48	B	226	ILE	0	-0.052	-0.016	30.193	0.004	0.004	0.000	0.000	0.000	0.000
49	B	227	ALA	0	0.018	0.004	32.082	-0.002	-0.002	0.000	0.000	0.000	0.000
50	B	228	ASN	0	0.030	-0.013	35.142	0.002	0.002	0.000	0.000	0.000	0.000
51	B	229	PRO	0	0.075	0.040	37.929	-0.001	-0.001	0.000	0.000	0.000	0.000
52	B	230	VAL	0	0.040	0.025	41.142	-0.001	-0.001	0.000	0.000	0.000	0.000
53	B	231	THR	0	0.013	-0.014	40.634	0.000	0.000	0.000	0.000	0.000	0.000
54	B	232	ARG	1	0.855	0.928	37.817	-0.006	-0.006	0.000	0.000	0.000	0.000
55	B	233	GLU	-1	-0.962	-0.983	42.425	0.002	0.002	0.000	0.000	0.000	0.000
56	B	234	THR	0	-0.037	0.007	45.133	0.000	0.000	0.000	0.000	0.000	0.000
57	B	235	TYR	0	0.018	0.005	46.280	0.000	0.000	0.000	0.000	0.000	0.000
58	B	236	GLY	0	0.018	0.014	45.665	0.000	0.000	0.000	0.000	0.000	0.000
59	B	237	SER	0	-0.031	-0.015	45.081	-0.001	-0.001	0.000	0.000	0.000	0.000
60	B	238	GLY	0	0.118	0.062	42.406	0.001	0.001	0.000	0.000	0.000	0.000
61	B	239	THR	0	-0.038	-0.008	38.801	0.000	0.000	0.000	0.000	0.000	0.000
62	B	240	GLN	0	0.090	0.013	41.815	-0.001	-0.001	0.000	0.000	0.000	0.000
63	B	241	TYR	0	0.000	0.010	35.990	-0.001	-0.001	0.000	0.000	0.000	0.000
64	B	242	HIS	0	0.067	0.016	37.535	0.000	0.000	0.000	0.000	0.000	0.000
65	B	243	MET	0	0.050	0.022	41.769	0.000	0.000	0.000	0.000	0.000	0.000
66	B	244	GLN	0	-0.042	-0.027	42.497	0.000	0.000	0.000	0.000	0.000	0.000
67	B	245	LEU	0	-0.023	-0.006	39.062	-0.001	-0.001	0.000	0.000	0.000	0.000
68	B	246	ALA	0	0.028	0.010	43.045	0.000	0.000	0.000	0.000	0.000	0.000
69	B	247	LYS	1	0.963	0.964	46.046	0.011	0.011	0.000	0.000	0.000	0.000
70	B	248	GLN	0	-0.046	-0.001	41.245	0.000	0.000	0.000	0.000	0.000	0.000
71	B	249	LEU	0	0.010	-0.008	42.224	-0.001	-0.001	0.000	0.000	0.000	0.000
72	B	250	ALA	0	0.011	0.008	46.251	0.000	0.000	0.000	0.000	0.000	0.000
73	B	251	GLY	0	0.015	0.011	49.421	0.000	0.000	0.000	0.000	0.000	0.000
74	B	252	ILE	0	-0.055	-0.022	43.773	0.000	0.000	0.000	0.000	0.000	0.000
75	B	253	LEU	0	0.011	-0.012	45.227	0.000	0.000	0.000	0.000	0.000	0.000
76	B	254	GLN	0	-0.022	0.016	48.957	0.001	0.001	0.000	0.000	0.000	0.000
77	B	255	VAL	0	0.049	0.023	52.380	0.001	0.001	0.000	0.000	0.000	0.000
78	B	256	PRO	0	0.016	0.013	48.183	0.000	0.000	0.000	0.000	0.000	0.000
79	B	257	LEU	0	-0.010	-0.014	50.483	0.001	0.001	0.000	0.000	0.000	0.000
80	B	258	GLU	-1	-0.888	-0.939	52.555	-0.011	-0.011	0.000	0.000	0.000	0.000
81	B	259	GLU	-1	-0.970	-0.990	52.284	-0.015	-0.015	0.000	0.000	0.000	0.000
82	B	260	ARG	1	0.864	0.929	47.339	0.014	0.014	0.000	0.000	0.000	0.000
83	B	261	GLY	0	0.019	0.026	53.796	0.001	0.001	0.000	0.000	0.000	0.000
84	B	262	GLY	0	-0.057	-0.041	55.440	0.001	0.001	0.000	0.000	0.000	0.000
85	B	263	ILE	0	-0.044	-0.038	52.511	0.001	0.001	0.000	0.000	0.000	0.000
86	B	264	MET	0	-0.011	0.010	46.078	-0.001	-0.001	0.000	0.000	0.000	0.000
87	B	265	SER	0	0.049	0.028	45.719	0.001	0.001	0.000	0.000	0.000	0.000
88	B	266	LEU	0	0.047	-0.008	42.592	-0.001	-0.001	0.000	0.000	0.000	0.000
89	B	267	THR	0	-0.056	-0.009	40.461	-0.002	-0.002	0.000	0.000	0.000	0.000
90	B	268	GLU	-1	-0.840	-0.937	41.241	-0.011	-0.011	0.000	0.000	0.000	0.000
91	B	269	VAL	0	0.023	0.009	42.877	-0.002	-0.002	0.000	0.000	0.000	0.000
92	B	270	TYR	0	-0.037	-0.029	33.311	-0.002	-0.002	0.000	0.000	0.000	0.000
93	B	271	CYS	0	-0.049	-0.026	38.503	-0.002	-0.002	0.000	0.000	0.000	0.000
94	B	272	LEU	0	-0.059	-0.021	39.572	-0.002	-0.002	0.000	0.000	0.000	0.000
95	B	273	VAL	0	0.008	-0.003	39.374	-0.002	-0.002	0.000	0.000	0.000	0.000
96	B	274	ASN	0	0.041	0.019	34.829	-0.003	-0.003	0.000	0.000	0.000	0.000
97	B	275	ARG	1	0.988	1.002	35.843	0.021	0.021	0.000	0.000	0.000	0.000
98	B	276	ALA	0	-0.044	-0.007	37.564	-0.002	-0.002	0.000	0.000	0.000	0.000
99	B	277	ARG	1	0.939	0.963	35.574	0.028	0.028	0.000	0.000	0.000	0.000
100	B	278	GLY	0	0.007	0.025	33.875	-0.001	-0.001	0.000	0.000	0.000	0.000
101	B	279	MET	0	0.002	-0.011	26.273	-0.003	-0.003	0.000	0.000	0.000	0.000
102	B	280	GLU	-1	-0.923	-0.970	30.942	-0.043	-0.043	0.000	0.000	0.000	0.000
103	B	281	LEU	0	-0.090	-0.032	31.426	0.004	0.004	0.000	0.000	0.000	0.000
104	B	282	LEU	0	-0.056	-0.027	33.476	0.001	0.001	0.000	0.000	0.000	0.000
105	B	283	SER	0	0.034	0.023	32.471	0.001	0.001	0.000	0.000	0.000	0.000
106	B	284	PRO	0	0.050	-0.001	33.189	0.000	0.000	0.000	0.000	0.000	0.000
107	B	285	GLU	-1	-0.878	-0.940	33.836	0.001	0.001	0.000	0.000	0.000	0.000
108	B	286	ASP	-1	-0.893	-0.942	35.383	-0.013	-0.013	0.000	0.000	0.000	0.000
109	B	287	LEU	0	0.009	0.005	37.686	0.000	0.000	0.000	0.000	0.000	0.000
110	B	288	VAL	0	0.032	0.022	39.777	0.001	0.001	0.000	0.000	0.000	0.000
111	B	289	ASN	0	-0.004	-0.017	38.820	0.002	0.002	0.000	0.000	0.000	0.000
112	B	290	ALA	0	-0.034	-0.023	41.671	0.000	0.000	0.000	0.000	0.000	0.000
113	B	291	CYS	0	-0.044	-0.030	43.546	0.000	0.000	0.000	0.000	0.000	0.000
114	B	292	LYS	1	0.940	0.975	44.138	0.000	0.000	0.000	0.000	0.000	0.000
115	B	293	MET	0	-0.054	-0.008	44.424	0.000	0.000	0.000	0.000	0.000	0.000
116	B	294	LEU	0	-0.025	-0.017	47.971	0.000	0.000	0.000	0.000	0.000	0.000
117	B	295	GLU	-1	-0.870	-0.933	50.305	-0.004	-0.004	0.000	0.000	0.000	0.000
118	B	296	ALA	0	-0.005	0.003	51.881	0.000	0.000	0.000	0.000	0.000	0.000
119	B	297	LEU	0	-0.049	-0.032	48.533	0.000	0.000	0.000	0.000	0.000	0.000
120	B	298	LYS	1	0.887	0.945	53.067	0.006	0.006	0.000	0.000	0.000	0.000
121	B	299	LEU	0	-0.041	-0.017	50.462	-0.001	-0.001	0.000	0.000	0.000	0.000
122	B	300	PRO	0	0.021	0.009	54.138	0.000	0.000	0.000	0.000	0.000	0.000
123	B	301	LEU	0	0.018	0.027	49.494	0.000	0.000	0.000	0.000	0.000	0.000
124	B	302	ARG	1	0.998	1.004	52.519	0.003	0.003	0.000	0.000	0.000	0.000
125	B	303	LEU	0	-0.011	-0.002	46.191	0.000	0.000	0.000	0.000	0.000	0.000
126	B	304	ARG	1	0.879	0.928	50.233	0.004	0.004	0.000	0.000	0.000	0.000
127	B	305	VAL	0	-0.008	-0.007	48.596	0.000	0.000	0.000	0.000	0.000	0.000
128	B	306	PHE	0	-0.001	0.005	50.656	0.000	0.000	0.000	0.000	0.000	0.000
129	B	307	ASP	-1	-0.851	-0.933	51.167	0.003	0.003	0.000	0.000	0.000	0.000
130	B	308	SER	0	-0.089	-0.052	50.077	0.001	0.001	0.000	0.000	0.000	0.000
131	B	309	GLY	0	0.006	0.004	47.420	0.001	0.001	0.000	0.000	0.000	0.000
132	B	310	VAL	0	-0.047	-0.011	46.348	0.000	0.000	0.000	0.000	0.000	0.000
133	B	311	MET	0	-0.023	-0.013	44.778	0.000	0.000	0.000	0.000	0.000	0.000
134	B	312	VAL	0	0.005	0.006	47.014	-0.001	-0.001	0.000	0.000	0.000	0.000
135	B	313	ILE	0	-0.039	-0.018	46.800	0.000	0.000	0.000	0.000	0.000	0.000
136	B	314	GLU	-1	-0.810	-0.922	50.032	-0.005	-0.005	0.000	0.000	0.000	0.000
137	B	315	LEU	0	-0.022	0.002	53.586	0.000	0.000	0.000	0.000	0.000	0.000
138	B	316	GLN	0	0.039	0.020	55.825	0.001	0.001	0.000	0.000	0.000	0.000
139	B	317	SER	0	-0.057	-0.037	58.487	0.000	0.000	0.000	0.000	0.000	0.000
140	B	318	HIS	1	0.820	0.912	57.293	0.006	0.006	0.000	0.000	0.000	0.000
141	B	319	LYS	1	1.037	1.012	59.118	0.003	0.003	0.000	0.000	0.000	0.000
142	B	320	GLU	-1	-0.794	-0.889	57.009	-0.004	-0.004	0.000	0.000	0.000	0.000
143	B	321	GLU	-1	-0.934	-0.962	60.150	-0.002	-0.002	0.000	0.000	0.000	0.000
144	B	322	GLU	-1	-0.927	-0.972	63.398	-0.004	-0.004	0.000	0.000	0.000	0.000
145	B	323	MET	0	-0.087	-0.036	60.604	0.000	0.000	0.000	0.000	0.000	0.000
146	B	324	VAL	0	-0.007	0.003	63.223	0.000	0.000	0.000	0.000	0.000	0.000
147	B	325	ALA	0	0.020	0.020	65.119	0.000	0.000	0.000	0.000	0.000	0.000
148	B	326	SER	0	-0.017	-0.012	65.179	0.000	0.000	0.000	0.000	0.000	0.000
149	B	327	ALA	0	0.033	0.003	63.160	0.000	0.000	0.000	0.000	0.000	0.000
150	B	328	LEU	0	-0.012	-0.002	65.006	0.000	0.000	0.000	0.000	0.000	0.000
151	B	329	GLU	-1	-0.892	-0.952	68.169	-0.003	-0.003	0.000	0.000	0.000	0.000
152	B	330	THR	0	-0.027	-0.005	63.998	0.000	0.000	0.000	0.000	0.000	0.000
153	B	331	VAL	0	-0.021	-0.022	65.046	0.000	0.000	0.000	0.000	0.000	0.000
154	B	332	SER	0	-0.027	-0.032	67.382	0.000	0.000	0.000	0.000	0.000	0.000
155	B	333	GLU	-1	-0.982	-0.967	69.752	-0.004	-0.004	0.000	0.000	0.000	0.000
156	B	334	LYS	1	0.869	0.933	66.106	0.004	0.004	0.000	0.000	0.000	0.000
157	B	335	GLY	0	-0.020	0.021	69.055	0.000	0.000	0.000	0.000	0.000	0.000
158	B	336	SER	0	-0.038	-0.040	67.028	0.000	0.000	0.000	0.000	0.000	0.000
159	B	337	LEU	0	-0.014	0.000	61.679	0.000	0.000	0.000	0.000	0.000	0.000
160	B	338	THR	0	0.046	0.026	58.393	0.000	0.000	0.000	0.000	0.000	0.000
161	B	339	SER	0	0.007	-0.027	55.548	0.000	0.000	0.000	0.000	0.000	0.000
162	B	340	GLU	-1	-0.925	-0.968	52.358	-0.005	-0.005	0.000	0.000	0.000	0.000
163	B	341	GLU	-1	-0.886	-0.928	55.961	-0.003	-0.003	0.000	0.000	0.000	0.000
164	B	342	PHE	0	0.016	0.016	58.669	-0.001	-0.001	0.000	0.000	0.000	0.000
165	B	343	ALA	0	0.007	-0.005	54.629	0.000	0.000	0.000	0.000	0.000	0.000
166	B	344	LYS	1	0.935	0.954	55.519	0.007	0.007	0.000	0.000	0.000	0.000
167	B	345	LEU	0	-0.051	-0.020	57.412	0.000	0.000	0.000	0.000	0.000	0.000
168	B	346	VAL	0	-0.029	-0.009	59.540	0.000	0.000	0.000	0.000	0.000	0.000
169	B	347	GLY	0	-0.016	0.018	56.438	0.000	0.000	0.000	0.000	0.000	0.000
170	B	348	MET	0	-0.039	-0.019	54.209	0.000	0.000	0.000	0.000	0.000	0.000
171	B	349	SER	0	0.017	0.002	49.614	0.000	0.000	0.000	0.000	0.000	0.000
172	B	350	VAL	0	0.095	0.027	50.514	0.001	0.001	0.000	0.000	0.000	0.000
173	B	351	LEU	0	-0.036	-0.014	46.938	0.001	0.001	0.000	0.000	0.000	0.000
174	B	352	LEU	0	0.015	-0.009	50.286	0.001	0.001	0.000	0.000	0.000	0.000
175	B	353	ALA	0	0.047	0.040	53.112	0.000	0.000	0.000	0.000	0.000	0.000
176	B	354	LYS	1	0.971	0.979	52.598	0.000	0.000	0.000	0.000	0.000	0.000
177	B	355	GLU	-1	-0.880	-0.921	51.968	0.000	0.000	0.000	0.000	0.000	0.000
178	B	356	ARG	1	0.901	0.947	55.770	0.005	0.005	0.000	0.000	0.000	0.000
179	B	357	LEU	0	0.023	0.009	58.724	0.000	0.000	0.000	0.000	0.000	0.000
180	B	358	LEU	0	0.021	0.009	55.713	0.000	0.000	0.000	0.000	0.000	0.000
181	B	359	LEU	0	-0.061	-0.012	59.591	0.000	0.000	0.000	0.000	0.000	0.000
182	B	360	ALA	0	0.060	0.012	61.172	0.000	0.000	0.000	0.000	0.000	0.000
183	B	361	GLU	-1	-0.816	-0.847	61.903	0.002	0.002	0.000	0.000	0.000	0.000
184	B	362	LYS	1	0.904	0.953	59.293	-0.001	-0.001	0.000	0.000	0.000	0.000
185	B	363	MET	0	-0.095	-0.035	64.211	0.000	0.000	0.000	0.000	0.000	0.000
186	B	364	GLY	0	0.007	0.012	67.036	0.000	0.000	0.000	0.000	0.000	0.000
187	B	365	HIS	0	0.024	0.011	67.916	0.000	0.000	0.000	0.000	0.000	0.000
188	B	366	LEU	0	-0.027	-0.007	64.190	0.000	0.000	0.000	0.000	0.000	0.000
189	B	367	CYS	0	-0.046	-0.007	67.093	0.000	0.000	0.000	0.000	0.000	0.000
190	B	368	ARG	1	0.818	0.846	59.230	-0.002	-0.002	0.000	0.000	0.000	0.000
191	B	369	ASP	-1	-0.913	-0.955	64.542	0.001	0.001	0.000	0.000	0.000	0.000
192	B	370	ASP	-1	-0.981	-0.981	59.840	0.003	0.003	0.000	0.000	0.000	0.000
193	B	371	SER	0	0.042	0.024	61.923	0.000	0.000	0.000	0.000	0.000	0.000
194	B	372	VAL	0	-0.015	-0.024	59.888	0.000	0.000	0.000	0.000	0.000	0.000
195	B	373	GLU	-1	-0.935	-0.959	59.445	0.000	0.000	0.000	0.000	0.000	0.000
196	B	374	GLY	0	0.002	0.013	58.728	0.000	0.000	0.000	0.000	0.000	0.000
197	B	375	LEU	0	-0.047	-0.018	57.410	0.000	0.000	0.000	0.000	0.000	0.000
198	B	376	ARG	1	0.889	0.933	60.182	0.000	0.000	0.000	0.000	0.000	0.000
199	B	377	PHE	0	-0.049	-0.023	59.317	0.000	0.000	0.000	0.000	0.000	0.000
200	B	378	TYR	0	0.074	0.021	64.654	0.000	0.000	0.000	0.000	0.000	0.000
201	B	379	PRO	0	0.060	0.033	68.367	0.000	0.000	0.000	0.000	0.000	0.000
202	B	380	ASN	0	-0.026	-0.035	70.555	0.000	0.000	0.000	0.000	0.000	0.000
203	B	381	LEU	0	-0.015	-0.025	71.967	0.000	0.000	0.000	0.000	0.000	0.000
204	B	382	PHE	0	-0.002	0.009	71.608	0.000	0.000	0.000	0.000	0.000	0.000
205	B	383	MET	0	-0.058	-0.014	73.514	0.000	0.000	0.000	0.000	0.000	0.000
206	B	384	THR	0	-0.033	-0.021	76.157	0.000	0.000	0.000	0.000	0.000	0.000
207	B	385	GLN	0	-0.040	-0.025	78.781	0.000	0.000	0.000	0.000	0.000	0.000
208	B	386	NME	0	0.037	0.036	81.599	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(B:171:ACE )