FMO DATABASE

FMODB ID: 4J5QN

Calculation Name: 5DBU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5DBU

Chain ID: A

ChEMBL ID:

UniProt ID: D5AHU8

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

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. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	211
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2281063.221171
FMO2-HF: Nuclear repulsion	2202625.229363
FMO2-HF: Total energy	-78437.991808
FMO2-MP2: Total energy	-78663.812193

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:1:MET)

Summations of interaction energy for fragment #1(A:1:MET)

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.
-2.83	0.833	0.001	-1.954	-1.709	0.008

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.016 / q_NPA : 0.008

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	3	LEU	0	0.004	-0.012	3.519	-2.649	1.014	0.001	-1.954	-1.709	0.008
4	A	4	ASN	0	0.058	0.051	6.228	0.137	0.137	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.883	0.960	8.268	0.842	0.842	0.000	0.000	0.000	0.000
6	A	6	TYR	0	-0.028	-0.037	5.495	0.112	0.112	0.000	0.000	0.000	0.000
7	A	7	ILE	0	0.018	0.015	10.751	0.097	0.097	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.746	-0.825	14.084	-0.221	-0.221	0.000	0.000	0.000	0.000
9	A	9	HIS	0	-0.023	-0.036	17.508	0.020	0.020	0.000	0.000	0.000	0.000
10	A	10	THR	0	-0.062	-0.039	19.924	0.016	0.016	0.000	0.000	0.000	0.000
11	A	11	ILE	0	-0.005	0.005	23.038	0.005	0.005	0.000	0.000	0.000	0.000
12	A	12	LEU	0	0.005	-0.012	25.926	0.003	0.003	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.917	0.980	29.214	0.074	0.074	0.000	0.000	0.000	0.000
14	A	14	PRO	0	0.046	0.035	32.280	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.904	-0.954	35.436	-0.057	-0.057	0.000	0.000	0.000	0.000
16	A	16	THR	0	-0.097	-0.063	30.713	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	17	THR	0	0.033	0.010	33.957	0.000	0.000	0.000	0.000	0.000	0.000
18	A	18	GLN	0	0.054	0.019	33.315	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.873	-0.933	32.629	-0.088	-0.088	0.000	0.000	0.000	0.000
20	A	20	GLN	0	-0.058	-0.031	30.870	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	21	VAL	0	0.017	0.011	28.495	-0.011	-0.011	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.860	-0.946	27.749	-0.122	-0.122	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.912	0.969	27.153	0.125	0.125	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.019	-0.007	23.470	-0.013	-0.013	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.009	-0.012	23.357	-0.022	-0.022	0.000	0.000	0.000	0.000
26	A	26	ALA	0	-0.048	-0.017	23.372	-0.022	-0.022	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.827	-0.914	21.684	-0.198	-0.198	0.000	0.000	0.000	0.000
28	A	28	ALA	0	-0.007	-0.008	19.192	-0.032	-0.032	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.886	0.943	18.480	0.160	0.160	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.992	-0.971	19.022	-0.285	-0.285	0.000	0.000	0.000	0.000
31	A	31	TYR	0	-0.073	-0.048	15.497	-0.023	-0.023	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.861	-0.937	13.153	-0.757	-0.757	0.000	0.000	0.000	0.000
33	A	33	PHE	0	-0.010	0.013	13.560	-0.078	-0.078	0.000	0.000	0.000	0.000
34	A	34	ALA	0	-0.040	-0.025	12.815	-0.027	-0.027	0.000	0.000	0.000	0.000
35	A	35	SER	0	-0.026	-0.035	14.244	0.035	0.035	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.031	0.030	18.026	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	37	CYS	0	-0.088	-0.035	21.409	0.016	0.016	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.034	0.018	23.378	0.003	0.003	0.000	0.000	0.000	0.000
39	A	39	ASN	0	0.030	0.004	27.101	0.008	0.008	0.000	0.000	0.000	0.000
40	A	40	PRO	0	0.085	0.040	30.155	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	41	THR	0	-0.024	-0.012	31.473	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	42	TRP	0	-0.011	-0.004	30.091	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	43	VAL	0	-0.005	0.019	27.287	-0.009	-0.009	0.000	0.000	0.000	0.000
44	A	44	ALA	0	0.079	0.036	28.740	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.020	-0.005	30.408	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	46	ALA	0	-0.001	-0.019	25.723	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.028	0.011	26.023	-0.015	-0.015	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.920	-0.961	26.552	-0.125	-0.125	0.000	0.000	0.000	0.000
49	A	49	SER	0	-0.067	-0.035	27.117	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.009	-0.011	21.526	-0.012	-0.012	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.917	1.027	22.340	0.109	0.109	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.972	-0.984	22.567	-0.184	-0.184	0.000	0.000	0.000	0.000
53	A	53	SER	0	-0.069	-0.076	19.144	-0.020	-0.020	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.951	-0.975	13.427	-0.534	-0.534	0.000	0.000	0.000	0.000
55	A	55	VAL	0	-0.085	-0.023	15.950	-0.024	-0.024	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.992	0.997	15.804	0.317	0.317	0.000	0.000	0.000	0.000
57	A	57	VAL	0	0.036	0.017	19.325	0.000	0.000	0.000	0.000	0.000	0.000
58	A	58	CYS	0	-0.014	0.001	20.449	0.020	0.020	0.000	0.000	0.000	0.000
59	A	59	THR	0	0.008	-0.009	22.553	0.004	0.004	0.000	0.000	0.000	0.000
60	A	60	VAL	0	-0.070	-0.030	25.213	0.005	0.005	0.000	0.000	0.000	0.000
61	A	61	ILE	0	0.012	-0.002	27.404	0.001	0.001	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.003	0.001	29.994	0.005	0.005	0.000	0.000	0.000	0.000
63	A	63	PHE	0	-0.004	0.024	27.213	0.005	0.005	0.000	0.000	0.000	0.000
64	A	64	PRO	0	-0.009	-0.021	31.024	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	65	LEU	0	0.045	-0.010	32.061	0.004	0.004	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.035	0.031	33.139	0.004	0.004	0.000	0.000	0.000	0.000
67	A	67	ALA	0	-0.031	-0.013	33.813	0.004	0.004	0.000	0.000	0.000	0.000
68	A	68	ASN	0	-0.013	-0.007	36.059	0.000	0.000	0.000	0.000	0.000	0.000
69	A	69	THR	0	0.026	0.003	37.478	0.002	0.002	0.000	0.000	0.000	0.000
70	A	70	PRO	0	0.118	0.048	35.887	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.001	0.005	36.096	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.020	-0.005	37.259	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.787	0.888	32.346	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.042	0.023	32.960	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	75	PHE	0	-0.049	-0.015	33.733	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.824	-0.923	32.490	-0.041	-0.041	0.000	0.000	0.000	0.000
77	A	77	THR	0	-0.031	-0.040	28.822	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.918	0.951	30.307	0.012	0.012	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.935	-0.957	32.630	-0.053	-0.053	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.011	0.009	28.974	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	81	ILE	0	-0.020	-0.016	26.883	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	82	SER	0	-0.115	-0.047	28.981	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	83	ASN	0	-0.005	-0.006	31.259	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	84	GLY	0	-0.017	-0.018	27.974	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	85	ALA	0	-0.057	-0.011	25.337	-0.012	-0.012	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.880	-0.948	20.797	-0.160	-0.160	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.815	-0.911	16.839	-0.158	-0.158	0.000	0.000	0.000	0.000
88	A	88	ILE	0	0.026	0.013	21.769	0.000	0.000	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.724	-0.866	21.844	-0.059	-0.059	0.000	0.000	0.000	0.000
90	A	90	MET	0	0.002	0.035	24.373	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.019	0.004	26.785	0.004	0.004	0.000	0.000	0.000	0.000
92	A	92	ILE	0	0.029	0.027	28.627	0.000	0.000	0.000	0.000	0.000	0.000
93	A	93	ASN	0	0.058	0.022	30.523	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	94	ILE	0	0.047	0.014	31.941	0.004	0.004	0.000	0.000	0.000	0.000
95	A	95	GLY	0	0.026	0.017	34.500	0.002	0.002	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.016	0.010	36.888	0.002	0.002	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.004	-0.013	31.682	0.002	0.002	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.790	0.888	35.403	-0.019	-0.019	0.000	0.000	0.000	0.000
99	A	99	THR	0	-0.090	-0.034	38.020	0.000	0.000	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.034	0.019	38.937	0.001	0.001	0.000	0.000	0.000	0.000
101	A	101	ASN	0	-0.056	-0.022	39.214	0.003	0.003	0.000	0.000	0.000	0.000
102	A	102	TYR	0	0.057	-0.005	34.841	0.000	0.000	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.877	-0.920	35.594	0.031	0.031	0.000	0.000	0.000	0.000
104	A	104	LEU	0	-0.012	0.002	37.000	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	105	VAL	0	-0.056	-0.029	31.986	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	106	LEU	0	0.031	0.014	30.877	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.946	-0.979	32.736	0.012	0.012	0.000	0.000	0.000	0.000
108	A	108	ASP	-1	-0.869	-0.939	32.965	0.000	0.000	0.000	0.000	0.000	0.000
109	A	109	ILE	0	0.002	-0.010	27.435	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.968	0.990	29.675	-0.038	-0.038	0.000	0.000	0.000	0.000
111	A	111	ALA	0	-0.029	0.002	31.337	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	112	VAL	0	-0.025	-0.013	27.675	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	113	VAL	0	0.018	0.003	25.984	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	114	ALA	0	-0.036	-0.010	28.219	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	115	ALA	0	-0.086	-0.066	31.150	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	116	SER	0	-0.002	0.025	24.761	-0.010	-0.010	0.000	0.000	0.000	0.000
117	A	117	GLY	0	0.015	0.006	26.817	-0.010	-0.010	0.000	0.000	0.000	0.000
118	A	118	ASP	-1	-0.953	-0.982	23.233	-0.057	-0.057	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.905	0.976	22.242	0.080	0.080	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.011	0.011	16.090	0.016	0.016	0.000	0.000	0.000	0.000
121	A	121	VAL	0	0.019	0.001	20.448	-0.009	-0.009	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.727	0.848	17.730	0.103	0.103	0.000	0.000	0.000	0.000
123	A	123	VAL	0	0.030	0.020	21.713	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	124	ILE	0	-0.061	-0.034	23.615	0.007	0.007	0.000	0.000	0.000	0.000
125	A	125	ILE	0	0.003	-0.017	24.648	0.000	0.000	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.828	-0.878	26.373	-0.014	-0.014	0.000	0.000	0.000	0.000
127	A	127	ALA	0	0.025	0.006	25.634	0.001	0.001	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.040	0.014	27.708	0.001	0.001	0.000	0.000	0.000	0.000
129	A	129	LEU	0	-0.031	-0.010	30.053	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.056	-0.023	29.039	0.001	0.001	0.000	0.000	0.000	0.000
131	A	131	THR	0	0.019	-0.004	32.178	0.001	0.001	0.000	0.000	0.000	0.000
132	A	132	ASP	-1	-0.873	-0.959	28.865	0.054	0.054	0.000	0.000	0.000	0.000
133	A	133	ASP	-1	-0.885	-0.950	29.475	0.064	0.064	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.808	-0.884	31.277	0.031	0.031	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.828	0.921	26.405	-0.044	-0.044	0.000	0.000	0.000	0.000
136	A	136	VAL	0	0.005	0.005	26.442	0.005	0.005	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.943	0.979	27.531	-0.051	-0.051	0.000	0.000	0.000	0.000
138	A	138	ALA	0	0.036	0.016	27.769	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	139	CYS	0	-0.044	-0.003	23.385	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	GLN	0	0.011	-0.007	25.004	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	141	LEU	0	-0.001	0.003	26.920	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	142	SER	0	-0.018	-0.039	24.595	-0.008	-0.008	0.000	0.000	0.000	0.000
143	A	143	GLN	0	-0.033	-0.025	20.955	-0.010	-0.010	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.975	-0.967	24.574	0.062	0.062	0.000	0.000	0.000	0.000
145	A	145	ALA	0	-0.091	-0.067	27.911	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.005	0.014	24.745	-0.007	-0.007	0.000	0.000	0.000	0.000
147	A	147	ALA	0	0.005	0.014	23.268	-0.010	-0.010	0.000	0.000	0.000	0.000
148	A	148	ASP	-1	-0.817	-0.914	18.248	0.040	0.040	0.000	0.000	0.000	0.000
149	A	149	TYR	0	-0.035	-0.018	12.604	0.030	0.030	0.000	0.000	0.000	0.000
150	A	150	VAL	0	0.015	0.038	18.928	-0.011	-0.011	0.000	0.000	0.000	0.000
151	A	151	LYS	1	0.839	0.899	19.412	0.060	0.060	0.000	0.000	0.000	0.000
152	A	152	THR	0	0.062	0.001	20.221	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	153	SER	0	-0.042	-0.015	22.993	0.002	0.002	0.000	0.000	0.000	0.000
154	A	154	THR	0	0.009	-0.049	24.748	-0.008	-0.008	0.000	0.000	0.000	0.000
155	A	155	GLY	0	-0.033	-0.020	26.730	-0.008	-0.008	0.000	0.000	0.000	0.000
156	A	156	PHE	0	-0.059	-0.025	27.336	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	157	SER	0	0.038	0.038	30.340	0.003	0.003	0.000	0.000	0.000	0.000
158	A	158	THR	0	-0.036	-0.034	31.481	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	159	GLY	0	0.029	0.007	29.039	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	160	GLY	0	-0.038	-0.020	24.949	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	161	ALA	0	-0.042	-0.009	20.352	0.008	0.008	0.000	0.000	0.000	0.000
162	A	162	THR	0	0.069	0.039	22.379	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	163	VAL	0	0.088	0.020	18.568	0.008	0.008	0.000	0.000	0.000	0.000
164	A	164	ALA	0	0.003	0.005	20.166	0.018	0.018	0.000	0.000	0.000	0.000
165	A	165	ASP	-1	-0.790	-0.886	22.501	0.058	0.058	0.000	0.000	0.000	0.000
166	A	166	VAL	0	-0.027	-0.011	16.302	0.007	0.007	0.000	0.000	0.000	0.000
167	A	167	ALA	0	0.035	0.020	18.033	0.024	0.024	0.000	0.000	0.000	0.000
168	A	168	LEU	0	-0.041	-0.010	19.073	0.020	0.020	0.000	0.000	0.000	0.000
169	A	169	MET	0	0.005	0.019	20.311	0.001	0.001	0.000	0.000	0.000	0.000
170	A	170	ARG	1	0.814	0.893	12.731	-0.321	-0.321	0.000	0.000	0.000	0.000
171	A	171	LYS	1	0.918	0.956	18.168	-0.113	-0.113	0.000	0.000	0.000	0.000
172	A	172	THR	0	-0.107	-0.075	19.746	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	173	VAL	0	-0.021	-0.008	18.283	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.047	0.037	17.822	0.001	0.001	0.000	0.000	0.000	0.000
175	A	175	PRO	0	-0.046	-0.040	12.673	-0.008	-0.008	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.896	-0.951	13.113	0.480	0.480	0.000	0.000	0.000	0.000
177	A	177	MET	0	-0.046	0.021	15.178	-0.041	-0.041	0.000	0.000	0.000	0.000
178	A	178	GLY	0	-0.011	-0.003	14.288	0.046	0.046	0.000	0.000	0.000	0.000
179	A	179	VAL	0	0.021	0.002	14.562	-0.025	-0.025	0.000	0.000	0.000	0.000
180	A	180	LYS	1	0.780	0.885	15.014	0.107	0.107	0.000	0.000	0.000	0.000
181	A	181	ALA	0	0.037	0.023	16.236	0.002	0.002	0.000	0.000	0.000	0.000
182	A	182	SER	0	-0.027	-0.046	17.967	-0.032	-0.032	0.000	0.000	0.000	0.000
183	A	183	GLY	0	-0.001	0.003	20.666	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	184	GLY	0	-0.032	-0.018	22.106	0.004	0.004	0.000	0.000	0.000	0.000
185	A	185	ALA	0	0.059	0.055	18.090	0.005	0.005	0.000	0.000	0.000	0.000
186	A	186	ARG	1	0.809	0.904	19.946	0.075	0.075	0.000	0.000	0.000	0.000
187	A	187	SER	0	-0.033	-0.079	19.155	-0.014	-0.014	0.000	0.000	0.000	0.000
188	A	188	TYR	0	0.048	0.020	10.170	0.023	0.023	0.000	0.000	0.000	0.000
189	A	189	GLU	-1	-0.759	-0.838	14.360	-0.097	-0.097	0.000	0.000	0.000	0.000
190	A	190	ASP	-1	-0.813	-0.907	16.031	-0.038	-0.038	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.030	-0.021	12.834	0.025	0.025	0.000	0.000	0.000	0.000
192	A	192	ILE	0	-0.003	0.003	10.096	0.036	0.036	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.003	0.015	12.060	0.061	0.061	0.000	0.000	0.000	0.000
194	A	194	PHE	0	-0.005	-0.032	14.653	0.034	0.034	0.000	0.000	0.000	0.000
195	A	195	ILE	0	-0.039	-0.020	7.788	0.034	0.034	0.000	0.000	0.000	0.000
196	A	196	GLU	-1	-0.978	-0.994	10.051	0.343	0.343	0.000	0.000	0.000	0.000
197	A	197	ALA	0	-0.053	-0.004	11.781	0.017	0.017	0.000	0.000	0.000	0.000
198	A	198	GLY	0	0.004	0.005	12.760	0.005	0.005	0.000	0.000	0.000	0.000
199	A	199	ALA	0	-0.026	0.003	13.070	0.023	0.023	0.000	0.000	0.000	0.000
200	A	200	SER	0	-0.008	-0.025	10.009	0.052	0.052	0.000	0.000	0.000	0.000
201	A	201	ARG	1	0.731	0.842	10.720	0.081	0.081	0.000	0.000	0.000	0.000
202	A	202	ILE	0	0.038	0.018	12.970	0.047	0.047	0.000	0.000	0.000	0.000
203	A	203	GLY	0	-0.032	-0.015	15.374	-0.033	-0.033	0.000	0.000	0.000	0.000
204	A	204	ALA	0	-0.025	-0.029	18.522	0.016	0.016	0.000	0.000	0.000	0.000
205	A	205	SER	0	0.034	0.035	20.226	-0.012	-0.012	0.000	0.000	0.000	0.000
206	A	206	SER	0	-0.037	-0.036	20.000	0.007	0.007	0.000	0.000	0.000	0.000
207	A	207	GLY	0	0.073	0.027	17.078	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	208	VAL	0	0.017	0.017	16.685	-0.032	-0.032	0.000	0.000	0.000	0.000
209	A	209	ALA	0	0.024	0.022	15.433	0.029	0.029	0.000	0.000	0.000	0.000
210	A	210	ILE	0	-0.039	-0.001	13.797	-0.032	-0.032	0.000	0.000	0.000	0.000
211	A	211	MET	0	-0.060	-0.039	12.062	0.005	0.005	0.000	0.000	0.000	0.000

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