FMO DATABASE

FMODB ID: Q17YY

Calculation Name: 3MSQ-A-Xray317

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3MSQ

Chain ID: A

ChEMBL ID:

UniProt ID: B2J5W7

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	218
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2623271.605539
FMO2-HF: Nuclear repulsion	2537448.862
FMO2-HF: Total energy	-85822.743539
FMO2-MP2: Total energy	-86074.253276

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(A:5:ACE )

Summations of interaction energy for fragment #1(A:5: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.
-0.073	1.611	-0.006	-0.885	-0.793	-0.002

Interaction energy analysis for fragmet #1(A:5:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.003 / 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	7	TYR	0	0.053	0.041	3.828	-0.296	1.388	-0.006	-0.885	-0.793	-0.002
4	A	8	ASN	0	-0.007	-0.004	5.298	0.567	0.567	0.000	0.000	0.000	0.000
5	A	9	ASN	0	0.078	0.014	7.156	-0.190	-0.190	0.000	0.000	0.000	0.000
6	A	10	ASP	-1	-0.878	-0.927	9.368	0.419	0.419	0.000	0.000	0.000	0.000
7	A	11	LYS	1	0.900	0.945	11.110	-0.007	-0.007	0.000	0.000	0.000	0.000
8	A	12	GLY	0	0.054	0.039	12.563	-0.024	-0.024	0.000	0.000	0.000	0.000
9	A	13	LEU	0	-0.002	-0.002	14.016	-0.010	-0.010	0.000	0.000	0.000	0.000
10	A	14	LEU	0	-0.014	-0.018	14.661	-0.014	-0.014	0.000	0.000	0.000	0.000
11	A	15	ALA	0	0.038	0.026	16.982	-0.010	-0.010	0.000	0.000	0.000	0.000
12	A	16	TYR	0	0.009	0.007	18.579	-0.007	-0.007	0.000	0.000	0.000	0.000
13	A	17	ILE	0	0.002	-0.004	19.029	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	18	GLN	0	0.007	0.012	21.400	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	19	PHE	0	0.011	0.007	22.888	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	20	LEU	0	-0.023	-0.003	23.451	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	21	ALA	0	0.013	0.009	25.965	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	22	SER	0	-0.055	-0.033	27.037	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	23	SER	0	-0.061	-0.060	28.339	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	24	ALA	0	0.019	0.026	30.812	0.000	0.000	0.000	0.000	0.000	0.000
21	A	25	GLN	0	-0.029	-0.010	31.486	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	26	LYS	1	0.842	0.912	34.934	-0.013	-0.013	0.000	0.000	0.000	0.000
23	A	27	ILE	0	0.027	0.019	37.104	0.000	0.000	0.000	0.000	0.000	0.000
24	A	28	GLY	0	0.005	-0.012	35.575	0.000	0.000	0.000	0.000	0.000	0.000
25	A	29	ASP	-1	-0.954	-0.949	36.650	-0.013	-0.013	0.000	0.000	0.000	0.000
26	A	30	GLY	0	0.080	0.049	34.029	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	31	ASN	0	-0.006	-0.024	32.253	0.001	0.001	0.000	0.000	0.000	0.000
28	A	32	THR	0	0.012	0.012	31.160	0.000	0.000	0.000	0.000	0.000	0.000
29	A	33	ASP	-1	-0.878	-0.947	29.357	-0.027	-0.027	0.000	0.000	0.000	0.000
30	A	34	ARG	1	0.920	0.958	27.333	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	35	VAL	0	-0.019	-0.013	25.643	0.001	0.001	0.000	0.000	0.000	0.000
32	A	36	PHE	0	0.016	-0.001	24.543	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	37	ASP	-1	-0.872	-0.932	23.323	-0.049	-0.049	0.000	0.000	0.000	0.000
34	A	38	PHE	0	-0.032	-0.023	19.072	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	39	GLU	-1	-0.850	-0.975	19.701	-0.065	-0.065	0.000	0.000	0.000	0.000
36	A	40	ASP	-1	-0.824	-0.895	19.275	-0.099	-0.099	0.000	0.000	0.000	0.000
37	A	41	ALA	0	-0.041	0.003	16.795	-0.023	-0.023	0.000	0.000	0.000	0.000
38	A	42	LEU	0	-0.005	-0.001	15.042	0.000	0.000	0.000	0.000	0.000	0.000
39	A	43	ASP	-1	-0.773	-0.846	14.474	-0.155	-0.155	0.000	0.000	0.000	0.000
40	A	44	GLN	0	-0.070	-0.046	10.855	-0.072	-0.072	0.000	0.000	0.000	0.000
41	A	45	THR	0	-0.082	-0.070	9.634	-0.065	-0.065	0.000	0.000	0.000	0.000
42	A	46	GLN	0	0.035	0.012	7.479	0.051	0.051	0.000	0.000	0.000	0.000
43	A	47	MET	0	-0.018	-0.013	9.474	-0.012	-0.012	0.000	0.000	0.000	0.000
44	A	48	ALA	0	0.018	0.020	12.954	0.004	0.004	0.000	0.000	0.000	0.000
45	A	49	GLN	0	0.002	-0.006	11.146	-0.016	-0.016	0.000	0.000	0.000	0.000
46	A	50	LEU	0	0.025	0.005	11.414	0.020	0.020	0.000	0.000	0.000	0.000
47	A	51	ALA	0	0.010	0.015	14.086	0.016	0.016	0.000	0.000	0.000	0.000
48	A	52	VAL	0	-0.016	-0.006	16.471	0.012	0.012	0.000	0.000	0.000	0.000
49	A	53	ASP	-1	-0.902	-0.955	13.852	-0.228	-0.228	0.000	0.000	0.000	0.000
50	A	54	GLU	-1	-0.921	-0.977	17.305	-0.038	-0.038	0.000	0.000	0.000	0.000
51	A	55	LEU	0	-0.033	-0.015	19.700	0.011	0.011	0.000	0.000	0.000	0.000
52	A	56	LYS	1	0.901	0.945	20.069	0.168	0.168	0.000	0.000	0.000	0.000
53	A	57	LYS	1	0.868	0.960	18.611	0.070	0.070	0.000	0.000	0.000	0.000
54	A	58	ILE	0	-0.035	-0.003	23.556	0.009	0.009	0.000	0.000	0.000	0.000
55	A	59	PRO	0	0.009	-0.008	26.815	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	60	GLU	-1	-0.872	-0.952	29.243	-0.044	-0.044	0.000	0.000	0.000	0.000
57	A	61	VAL	0	-0.005	0.007	25.057	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	62	ASN	0	0.027	0.003	24.422	-0.014	-0.014	0.000	0.000	0.000	0.000
59	A	63	ALA	0	-0.006	0.023	26.461	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	64	LEU	0	0.021	0.011	28.412	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	65	PHE	0	-0.038	-0.030	21.312	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	66	SER	0	-0.101	-0.055	25.885	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	67	GLU	-1	-0.865	-0.923	27.838	-0.063	-0.063	0.000	0.000	0.000	0.000
64	A	68	ARG	1	0.863	0.953	22.286	0.146	0.146	0.000	0.000	0.000	0.000
65	A	69	TRP	0	0.010	0.025	28.459	0.003	0.003	0.000	0.000	0.000	0.000
66	A	70	LEU	0	-0.001	-0.016	28.714	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	71	PRO	0	-0.051	-0.007	32.417	0.002	0.002	0.000	0.000	0.000	0.000
68	A	72	ALA	0	0.004	-0.004	35.787	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	73	PRO	0	-0.048	-0.023	38.918	0.001	0.001	0.000	0.000	0.000	0.000
70	A	74	PHE	0	0.018	0.003	38.368	0.002	0.002	0.000	0.000	0.000	0.000
71	A	75	ASN	0	0.003	-0.004	43.198	0.000	0.000	0.000	0.000	0.000	0.000
72	A	76	LEU	0	0.048	0.002	43.089	0.001	0.001	0.000	0.000	0.000	0.000
73	A	77	ASP	-1	-0.914	-0.962	46.333	-0.019	-0.019	0.000	0.000	0.000	0.000
74	A	78	ASP	-1	-0.898	-0.952	48.739	-0.022	-0.022	0.000	0.000	0.000	0.000
75	A	79	LEU	0	-0.035	-0.003	43.283	0.001	0.001	0.000	0.000	0.000	0.000
76	A	80	ALA	0	0.003	-0.012	47.958	0.001	0.001	0.000	0.000	0.000	0.000
77	A	81	LYS	1	0.881	0.948	50.397	0.020	0.020	0.000	0.000	0.000	0.000
78	A	82	LEU	0	-0.013	0.029	47.748	0.000	0.000	0.000	0.000	0.000	0.000
79	A	83	PRO	0	0.000	-0.016	51.657	0.001	0.001	0.000	0.000	0.000	0.000
80	A	84	GLU	-1	-0.790	-0.872	51.762	-0.012	-0.012	0.000	0.000	0.000	0.000
81	A	85	GLY	0	-0.001	-0.005	50.398	0.000	0.000	0.000	0.000	0.000	0.000
82	A	86	THR	0	-0.053	-0.020	47.917	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	87	LEU	0	0.023	0.004	40.243	0.001	0.001	0.000	0.000	0.000	0.000
84	A	88	GLY	0	0.004	-0.013	44.317	0.000	0.000	0.000	0.000	0.000	0.000
85	A	89	HIS	0	-0.018	0.007	45.721	0.001	0.001	0.000	0.000	0.000	0.000
86	A	90	VAL	0	-0.010	-0.015	44.956	0.001	0.001	0.000	0.000	0.000	0.000
87	A	91	TYR	0	-0.034	-0.010	38.170	0.000	0.000	0.000	0.000	0.000	0.000
88	A	92	ALA	0	0.030	0.005	43.784	0.000	0.000	0.000	0.000	0.000	0.000
89	A	93	ARG	1	0.794	0.881	46.162	0.013	0.013	0.000	0.000	0.000	0.000
90	A	94	GLU	-1	-0.863	-0.926	42.310	-0.013	-0.013	0.000	0.000	0.000	0.000
91	A	95	MET	0	-0.047	-0.002	39.391	0.001	0.001	0.000	0.000	0.000	0.000
92	A	96	LYS	1	0.857	0.942	44.263	0.017	0.017	0.000	0.000	0.000	0.000
93	A	97	ALA	0	-0.014	0.007	47.278	0.001	0.001	0.000	0.000	0.000	0.000
94	A	98	ARG	1	0.875	0.968	37.532	0.018	0.018	0.000	0.000	0.000	0.000
95	A	99	GLY	0	-0.031	-0.047	42.525	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	100	PHE	0	-0.080	-0.058	33.970	0.001	0.001	0.000	0.000	0.000	0.000
97	A	101	ASP	-1	-0.858	-0.934	37.126	-0.022	-0.022	0.000	0.000	0.000	0.000
98	A	102	PRO	0	0.010	-0.020	38.911	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	103	TYR	0	-0.006	0.034	33.278	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	104	PHE	0	-0.014	-0.013	36.254	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	105	TYR	0	-0.011	-0.007	30.243	0.000	0.000	0.000	0.000	0.000	0.000
102	A	106	LYS	1	0.944	0.986	25.453	0.056	0.056	0.000	0.000	0.000	0.000
103	A	107	LYS	1	0.953	0.977	28.555	0.057	0.057	0.000	0.000	0.000	0.000
104	A	108	VAL	0	0.020	-0.001	23.119	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	109	PRO	0	-0.014	-0.005	24.697	0.003	0.003	0.000	0.000	0.000	0.000
106	A	110	VAL	0	-0.012	-0.012	24.284	-0.011	-0.011	0.000	0.000	0.000	0.000
107	A	111	VAL	0	-0.002	-0.006	19.960	0.004	0.004	0.000	0.000	0.000	0.000
108	A	112	ASP	-1	-0.870	-0.915	16.908	-0.267	-0.267	0.000	0.000	0.000	0.000
109	A	113	ASP	-1	-0.818	-0.928	18.435	-0.163	-0.163	0.000	0.000	0.000	0.000
110	A	114	ILE	0	0.036	0.026	14.010	0.027	0.027	0.000	0.000	0.000	0.000
111	A	115	SER	0	-0.016	-0.033	18.528	0.030	0.030	0.000	0.000	0.000	0.000
112	A	116	TYR	0	-0.049	-0.032	21.355	0.017	0.017	0.000	0.000	0.000	0.000
113	A	117	LEU	0	0.023	0.012	20.041	0.015	0.015	0.000	0.000	0.000	0.000
114	A	118	LYS	1	0.786	0.880	20.100	0.135	0.135	0.000	0.000	0.000	0.000
115	A	119	MET	0	0.005	0.017	23.521	0.015	0.015	0.000	0.000	0.000	0.000
116	A	120	LEU	0	0.031	0.048	26.424	0.010	0.010	0.000	0.000	0.000	0.000
117	A	121	TRP	0	0.009	0.023	25.506	0.010	0.010	0.000	0.000	0.000	0.000
118	A	122	ARG	1	0.791	0.895	23.916	0.078	0.078	0.000	0.000	0.000	0.000
119	A	123	SER	0	-0.086	-0.069	29.295	0.004	0.004	0.000	0.000	0.000	0.000
120	A	124	THR	0	-0.020	-0.035	30.615	0.005	0.005	0.000	0.000	0.000	0.000
121	A	125	HIS	1	0.933	0.977	29.701	0.035	0.035	0.000	0.000	0.000	0.000
122	A	126	ASP	-1	-0.843	-0.929	31.897	-0.019	-0.019	0.000	0.000	0.000	0.000
123	A	127	ILE	0	0.013	0.012	35.216	0.003	0.003	0.000	0.000	0.000	0.000
124	A	128	TYR	0	0.008	0.002	29.377	0.002	0.002	0.000	0.000	0.000	0.000
125	A	129	HIS	1	0.871	0.928	35.253	0.019	0.019	0.000	0.000	0.000	0.000
126	A	130	VAL	0	0.036	0.029	37.226	0.002	0.002	0.000	0.000	0.000	0.000
127	A	131	VAL	0	-0.011	-0.001	37.978	0.002	0.002	0.000	0.000	0.000	0.000
128	A	132	ALA	0	-0.008	-0.009	35.891	0.002	0.002	0.000	0.000	0.000	0.000
129	A	133	GLY	0	-0.053	-0.005	37.974	0.002	0.002	0.000	0.000	0.000	0.000
130	A	134	PHE	0	-0.039	-0.012	36.198	0.002	0.002	0.000	0.000	0.000	0.000
131	A	135	ASP	-1	-0.852	-0.928	39.251	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	136	THR	0	0.007	-0.009	38.489	0.000	0.000	0.000	0.000	0.000	0.000
133	A	137	ASN	0	-0.041	-0.007	38.340	0.001	0.001	0.000	0.000	0.000	0.000
134	A	138	VAL	0	0.071	0.014	34.687	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	139	PHE	0	0.006	-0.010	35.052	0.001	0.001	0.000	0.000	0.000	0.000
136	A	140	GLY	0	0.041	0.041	35.966	0.001	0.001	0.000	0.000	0.000	0.000
137	A	141	GLU	-1	-0.888	-0.954	32.385	-0.016	-0.016	0.000	0.000	0.000	0.000
138	A	142	ILE	0	-0.055	-0.034	30.030	0.000	0.000	0.000	0.000	0.000	0.000
139	A	143	GLY	0	0.023	0.012	31.500	0.001	0.001	0.000	0.000	0.000	0.000
140	A	144	LEU	0	0.003	0.001	31.940	0.000	0.000	0.000	0.000	0.000	0.000
141	A	145	GLN	0	0.019	0.007	27.126	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	146	ALA	0	-0.005	0.009	28.067	0.000	0.000	0.000	0.000	0.000	0.000
143	A	147	PHE	0	0.010	0.004	29.635	0.001	0.001	0.000	0.000	0.000	0.000
144	A	148	PHE	0	-0.003	-0.022	24.912	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	149	LEU	0	-0.023	-0.017	22.645	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	150	ALA	0	-0.028	-0.004	25.678	0.001	0.001	0.000	0.000	0.000	0.000
147	A	151	GLN	0	-0.056	-0.010	28.295	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	152	THR	0	-0.013	-0.021	24.720	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	153	PRO	0	0.024	0.018	20.826	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	154	ILE	0	0.046	0.033	19.732	-0.010	-0.010	0.000	0.000	0.000	0.000
151	A	155	PRO	0	0.021	-0.001	16.299	0.015	0.015	0.000	0.000	0.000	0.000
152	A	156	ILE	0	0.035	0.017	18.718	0.015	0.015	0.000	0.000	0.000	0.000
153	A	157	SER	0	0.059	0.028	21.874	0.006	0.006	0.000	0.000	0.000	0.000
154	A	158	VAL	0	0.002	0.006	19.497	0.008	0.008	0.000	0.000	0.000	0.000
155	A	159	MET	0	-0.045	-0.017	18.408	0.012	0.012	0.000	0.000	0.000	0.000
156	A	160	LEU	0	0.013	-0.012	22.111	0.005	0.005	0.000	0.000	0.000	0.000
157	A	161	LEU	0	0.019	0.014	25.294	0.002	0.002	0.000	0.000	0.000	0.000
158	A	162	SER	0	-0.044	-0.021	23.240	0.005	0.005	0.000	0.000	0.000	0.000
159	A	163	PHE	0	0.014	0.007	25.425	0.002	0.002	0.000	0.000	0.000	0.000
160	A	164	GLY	0	0.048	0.028	26.884	0.000	0.000	0.000	0.000	0.000	0.000
161	A	165	MET	0	-0.025	-0.020	27.300	0.000	0.000	0.000	0.000	0.000	0.000
162	A	166	VAL	0	0.012	0.035	26.651	0.000	0.000	0.000	0.000	0.000	0.000
163	A	167	MET	0	0.000	0.007	28.855	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	168	ILE	0	-0.035	-0.006	32.073	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	169	SER	0	-0.065	-0.058	32.632	0.001	0.001	0.000	0.000	0.000	0.000
166	A	170	LEU	0	-0.024	-0.012	30.597	0.000	0.000	0.000	0.000	0.000	0.000
167	A	171	TYR	0	-0.004	-0.011	32.306	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	172	GLN	0	-0.014	0.004	37.065	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	173	PRO	0	0.062	0.031	38.440	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	174	THR	0	-0.034	-0.018	39.422	0.000	0.000	0.000	0.000	0.000	0.000
171	A	175	ASN	0	-0.043	-0.018	40.029	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	176	PHE	0	0.058	0.024	33.270	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	177	LYS	1	0.980	0.985	37.764	-0.016	-0.016	0.000	0.000	0.000	0.000
174	A	178	ALA	0	0.014	0.004	39.859	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	179	LEU	0	0.036	0.033	32.820	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	180	MET	0	0.002	-0.008	32.007	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	181	THR	0	-0.052	-0.022	36.173	0.000	0.000	0.000	0.000	0.000	0.000
178	A	182	GLU	-1	-0.792	-0.909	36.580	0.002	0.002	0.000	0.000	0.000	0.000
179	A	183	ILE	0	-0.012	-0.007	31.103	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	184	SER	0	-0.045	-0.023	33.338	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	185	ARG	1	0.792	0.897	35.194	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	186	GLY	0	0.056	0.017	34.151	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	187	TYR	0	0.007	0.008	27.061	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	188	ARG	1	0.942	0.975	32.358	-0.008	-0.008	0.000	0.000	0.000	0.000
185	A	189	VAL	0	-0.008	-0.012	35.365	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	190	GLY	0	0.030	0.038	32.561	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	191	SER	0	-0.047	-0.045	31.656	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	192	HIS	0	-0.050	-0.020	32.716	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	193	THR	0	-0.004	0.008	34.672	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	194	PRO	0	-0.046	-0.013	33.652	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	195	GLY	0	0.030	0.013	33.239	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	196	LYS	1	0.898	0.949	28.396	0.024	0.024	0.000	0.000	0.000	0.000
193	A	197	LEU	0	0.017	0.007	31.093	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	198	ILE	0	-0.005	-0.012	25.978	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	199	ALA	0	0.008	-0.002	29.497	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	200	GLN	0	-0.052	-0.021	31.078	0.000	0.000	0.000	0.000	0.000	0.000
197	A	201	LYS	1	0.857	0.935	33.823	0.051	0.051	0.000	0.000	0.000	0.000
198	A	202	TRP	0	0.026	-0.019	33.058	0.004	0.004	0.000	0.000	0.000	0.000
199	A	203	ASP	-1	-0.810	-0.895	37.563	-0.042	-0.042	0.000	0.000	0.000	0.000
200	A	204	GLN	0	-0.003	-0.007	39.149	0.000	0.000	0.000	0.000	0.000	0.000
201	A	205	LEU	0	-0.021	-0.020	38.820	0.002	0.002	0.000	0.000	0.000	0.000
202	A	206	TRP	0	0.042	0.018	39.853	0.003	0.003	0.000	0.000	0.000	0.000
203	A	207	ASP	-1	-0.896	-0.941	44.252	-0.023	-0.023	0.000	0.000	0.000	0.000
204	A	208	VAL	0	-0.011	0.004	44.671	0.001	0.001	0.000	0.000	0.000	0.000
205	A	209	GLN	0	-0.003	-0.002	46.141	0.000	0.000	0.000	0.000	0.000	0.000
206	A	210	VAL	0	0.067	0.025	43.107	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	211	SER	0	-0.028	-0.020	44.264	0.000	0.000	0.000	0.000	0.000	0.000
208	A	212	GLU	-1	-0.839	-0.913	45.936	-0.016	-0.016	0.000	0.000	0.000	0.000
209	A	213	ILE	0	-0.007	-0.001	40.163	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	214	ARG	1	0.864	0.915	41.057	0.011	0.011	0.000	0.000	0.000	0.000
211	A	215	GLU	-1	-0.942	-0.963	41.695	-0.010	-0.010	0.000	0.000	0.000	0.000
212	A	216	ARG	1	0.877	0.946	41.274	0.022	0.022	0.000	0.000	0.000	0.000
213	A	217	LEU	0	-0.068	-0.028	35.917	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	218	GLY	0	0.040	0.024	37.881	0.000	0.000	0.000	0.000	0.000	0.000
215	A	219	VAL	0	-0.016	-0.035	38.379	0.001	0.001	0.000	0.000	0.000	0.000
216	A	220	ASN	0	-0.037	-0.006	39.604	0.002	0.002	0.000	0.000	0.000	0.000
217	A	221	SER	0	0.003	0.012	39.296	0.002	0.002	0.000	0.000	0.000	0.000
218	A	222	NME	0	-0.044	-0.009	38.721	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:5:ACE )