FMO DATABASE

FMODB ID: KGQ23

Calculation Name: 4G3T-A-Xray372

Preferred Name: FAD-dependent decaprenylphosphoryl-beta-D-ribofuranose 2-oxidase

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 4G3T

Chain ID: A

ChEMBL ID: CHEMBL3797019

UniProt ID: A0R607

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:

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	336
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5064511.47501
FMO2-HF: Nuclear repulsion	4935590.535245
FMO2-HF: Total energy	-128920.939765
FMO2-MP2: Total energy	-129301.825916

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:85:ASN)

Summations of interaction energy for fragment #1(A:85:ASN)

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.
-20.936	-32.733	33.283	-13.801	-7.682	-0.106

Interaction energy analysis for fragmet #1(A:85:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.117 / q_NPA : -0.075

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	87	ILE	0	0.017	-0.005	3.796	-1.910	0.317	-0.034	-1.123	-1.069	0.003
4	A	88	HIS	0	-0.116	-0.078	4.248	1.035	1.217	-0.001	-0.035	-0.145	0.000
5	A	89	SER	0	-0.005	-0.004	8.249	0.557	0.557	0.000	0.000	0.000	0.000
6	A	90	ILE	0	0.015	-0.003	11.773	-0.124	-0.124	0.000	0.000	0.000	0.000
7	A	91	ASP	-1	-0.785	-0.875	14.315	-0.731	-0.731	0.000	0.000	0.000	0.000
8	A	92	SER	0	-0.011	-0.024	17.866	0.003	0.003	0.000	0.000	0.000	0.000
9	A	93	GLY	0	-0.045	-0.010	20.709	0.053	0.053	0.000	0.000	0.000	0.000
10	A	94	THR	0	-0.022	-0.032	19.334	0.016	0.016	0.000	0.000	0.000	0.000
11	A	95	ARG	1	0.937	0.973	19.403	0.589	0.589	0.000	0.000	0.000	0.000
12	A	96	LEU	0	0.013	0.032	15.921	-0.041	-0.041	0.000	0.000	0.000	0.000
13	A	97	VAL	0	-0.020	-0.015	10.714	-0.053	-0.053	0.000	0.000	0.000	0.000
14	A	98	ASP	-1	-0.841	-0.899	9.187	-2.783	-2.783	0.000	0.000	0.000	0.000
15	A	99	VAL	0	-0.003	-0.016	5.870	-0.534	-0.534	0.000	0.000	0.000	0.000
16	A	100	ASP	-1	-0.668	-0.793	1.617	-19.975	-35.713	33.113	-12.113	-5.262	-0.108
17	A	101	ALA	0	0.021	-0.008	4.177	0.587	0.791	-0.001	-0.063	-0.140	0.000
18	A	102	GLY	0	-0.001	-0.006	3.507	0.489	1.130	0.029	-0.233	-0.436	0.001
19	A	103	VAL	0	-0.031	-0.004	2.936	0.068	0.650	0.178	-0.225	-0.536	-0.002
20	A	104	SER	0	0.018	0.004	4.542	0.487	0.592	-0.001	-0.009	-0.094	0.000
21	A	105	LEU	0	0.095	0.022	8.186	-0.319	-0.319	0.000	0.000	0.000	0.000
22	A	106	ASP	-1	-0.950	-0.975	11.034	-0.350	-0.350	0.000	0.000	0.000	0.000
23	A	107	GLN	0	-0.012	-0.019	7.318	-0.115	-0.115	0.000	0.000	0.000	0.000
24	A	108	LEU	0	0.025	0.022	9.311	-0.156	-0.156	0.000	0.000	0.000	0.000
25	A	109	MET	0	-0.053	-0.022	10.503	0.115	0.115	0.000	0.000	0.000	0.000
26	A	110	LYS	1	0.821	0.926	12.907	0.531	0.531	0.000	0.000	0.000	0.000
27	A	111	ALA	0	0.023	0.017	11.441	0.074	0.074	0.000	0.000	0.000	0.000
28	A	112	ALA	0	0.045	0.015	13.372	0.057	0.057	0.000	0.000	0.000	0.000
29	A	113	LEU	0	0.026	0.011	15.156	0.092	0.092	0.000	0.000	0.000	0.000
30	A	114	PRO	0	-0.019	-0.002	17.052	0.071	0.071	0.000	0.000	0.000	0.000
31	A	115	HIS	0	-0.057	-0.009	16.122	0.044	0.044	0.000	0.000	0.000	0.000
32	A	116	GLY	0	0.037	0.021	19.837	0.021	0.021	0.000	0.000	0.000	0.000
33	A	117	LEU	0	-0.069	-0.030	16.898	0.021	0.021	0.000	0.000	0.000	0.000
34	A	118	TRP	0	-0.008	-0.017	18.456	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	119	VAL	0	0.021	0.003	14.661	-0.033	-0.033	0.000	0.000	0.000	0.000
36	A	120	PRO	0	0.028	0.026	16.023	0.078	0.078	0.000	0.000	0.000	0.000
37	A	121	VAL	0	-0.003	0.006	17.621	0.075	0.075	0.000	0.000	0.000	0.000
38	A	122	LEU	0	-0.038	-0.021	16.888	-0.048	-0.048	0.000	0.000	0.000	0.000
39	A	123	PRO	0	-0.001	0.017	14.482	0.041	0.041	0.000	0.000	0.000	0.000
40	A	124	GLY	0	0.018	0.012	16.936	0.022	0.022	0.000	0.000	0.000	0.000
41	A	125	THR	0	-0.011	-0.009	15.550	0.015	0.015	0.000	0.000	0.000	0.000
42	A	126	ARG	1	1.004	0.987	13.327	-0.377	-0.377	0.000	0.000	0.000	0.000
43	A	127	GLN	0	-0.018	-0.029	10.840	-0.082	-0.082	0.000	0.000	0.000	0.000
44	A	128	VAL	0	0.007	0.024	10.834	0.133	0.133	0.000	0.000	0.000	0.000
45	A	129	THR	0	0.016	0.018	7.146	-0.225	-0.225	0.000	0.000	0.000	0.000
46	A	130	VAL	0	0.041	0.025	7.328	0.170	0.170	0.000	0.000	0.000	0.000
47	A	131	GLY	0	0.025	0.012	8.079	0.099	0.099	0.000	0.000	0.000	0.000
48	A	132	GLY	0	-0.016	-0.006	9.778	0.161	0.161	0.000	0.000	0.000	0.000
49	A	133	ALA	0	-0.035	-0.025	11.792	0.058	0.058	0.000	0.000	0.000	0.000
50	A	134	ILE	0	0.001	-0.004	11.733	0.038	0.038	0.000	0.000	0.000	0.000
51	A	135	GLY	0	-0.004	0.011	13.834	0.055	0.055	0.000	0.000	0.000	0.000
52	A	136	CYS	0	-0.086	-0.050	15.688	0.086	0.086	0.000	0.000	0.000	0.000
53	A	137	ASP	-1	-0.746	-0.851	17.127	-0.348	-0.348	0.000	0.000	0.000	0.000
54	A	138	ILE	0	-0.046	-0.008	15.583	0.042	0.042	0.000	0.000	0.000	0.000
55	A	139	HIS	0	0.064	0.025	19.075	-0.064	-0.064	0.000	0.000	0.000	0.000
56	A	140	GLY	0	0.019	-0.001	21.869	0.023	0.023	0.000	0.000	0.000	0.000
57	A	141	LYS	1	0.794	0.881	23.276	0.137	0.137	0.000	0.000	0.000	0.000
58	A	142	ASN	0	0.054	0.026	22.541	0.032	0.032	0.000	0.000	0.000	0.000
59	A	143	HIS	0	0.040	0.043	24.636	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	144	HIS	0	0.002	-0.010	26.440	-0.011	-0.011	0.000	0.000	0.000	0.000
61	A	145	SER	0	-0.072	-0.033	27.840	-0.010	-0.010	0.000	0.000	0.000	0.000
62	A	146	ALA	0	-0.017	-0.007	23.528	-0.016	-0.016	0.000	0.000	0.000	0.000
63	A	147	GLY	0	0.032	0.041	23.813	-0.036	-0.036	0.000	0.000	0.000	0.000
64	A	148	SER	0	-0.049	-0.043	21.190	0.009	0.009	0.000	0.000	0.000	0.000
65	A	149	PHE	0	0.009	-0.015	12.636	-0.047	-0.047	0.000	0.000	0.000	0.000
66	A	150	GLY	0	0.035	0.006	17.657	-0.084	-0.084	0.000	0.000	0.000	0.000
67	A	151	ASN	0	-0.007	0.003	18.821	-0.031	-0.031	0.000	0.000	0.000	0.000
68	A	152	HIS	0	-0.056	-0.044	17.767	-0.029	-0.029	0.000	0.000	0.000	0.000
69	A	153	VAL	0	-0.019	0.005	14.376	-0.113	-0.113	0.000	0.000	0.000	0.000
70	A	154	ARG	1	0.868	0.933	16.228	0.773	0.773	0.000	0.000	0.000	0.000
71	A	155	SER	0	0.001	-0.004	14.702	0.045	0.045	0.000	0.000	0.000	0.000
72	A	156	MET	0	-0.037	-0.008	12.243	-0.180	-0.180	0.000	0.000	0.000	0.000
73	A	157	GLU	-1	-0.807	-0.872	10.161	-1.124	-1.124	0.000	0.000	0.000	0.000
74	A	158	LEU	0	-0.058	-0.018	11.211	-0.121	-0.121	0.000	0.000	0.000	0.000
75	A	159	LEU	0	0.003	0.006	10.090	0.051	0.051	0.000	0.000	0.000	0.000
76	A	160	THR	0	-0.005	-0.021	12.903	0.092	0.092	0.000	0.000	0.000	0.000
77	A	161	ALA	0	0.018	0.004	15.904	0.032	0.032	0.000	0.000	0.000	0.000
78	A	162	ASN	0	-0.056	-0.033	18.130	0.023	0.023	0.000	0.000	0.000	0.000
79	A	163	GLY	0	0.008	0.014	16.004	0.024	0.024	0.000	0.000	0.000	0.000
80	A	164	GLU	-1	-0.918	-0.940	15.970	-0.359	-0.359	0.000	0.000	0.000	0.000
81	A	165	VAL	0	-0.004	-0.012	12.311	-0.031	-0.031	0.000	0.000	0.000	0.000
82	A	166	ARG	1	0.863	0.942	15.203	0.395	0.395	0.000	0.000	0.000	0.000
83	A	167	HIS	0	-0.012	-0.023	14.853	-0.018	-0.018	0.000	0.000	0.000	0.000
84	A	168	LEU	0	-0.027	-0.008	16.009	0.109	0.109	0.000	0.000	0.000	0.000
85	A	169	THR	0	0.045	-0.001	17.179	-0.073	-0.073	0.000	0.000	0.000	0.000
86	A	170	PRO	0	-0.014	0.004	19.464	0.061	0.061	0.000	0.000	0.000	0.000
87	A	171	ALA	0	0.016	-0.011	22.211	0.046	0.046	0.000	0.000	0.000	0.000
88	A	172	GLY	0	0.002	0.028	23.551	0.028	0.028	0.000	0.000	0.000	0.000
89	A	173	PRO	0	0.021	-0.005	24.136	0.026	0.026	0.000	0.000	0.000	0.000
90	A	174	ASP	-1	-0.852	-0.936	21.842	-0.434	-0.434	0.000	0.000	0.000	0.000
91	A	175	SER	0	0.007	0.016	22.133	-0.017	-0.017	0.000	0.000	0.000	0.000
92	A	176	ASP	-1	-0.894	-0.951	23.440	-0.274	-0.274	0.000	0.000	0.000	0.000
93	A	177	LEU	0	-0.003	-0.007	19.437	0.018	0.018	0.000	0.000	0.000	0.000
94	A	178	PHE	0	0.004	0.014	17.010	-0.014	-0.014	0.000	0.000	0.000	0.000
95	A	179	TRP	0	0.046	-0.004	19.695	-0.013	-0.013	0.000	0.000	0.000	0.000
96	A	180	ALA	0	0.019	0.004	22.206	0.031	0.031	0.000	0.000	0.000	0.000
97	A	181	THR	0	-0.033	-0.039	15.495	0.056	0.056	0.000	0.000	0.000	0.000
98	A	182	VAL	0	-0.037	-0.007	17.469	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	183	GLY	0	-0.010	0.005	18.699	0.031	0.031	0.000	0.000	0.000	0.000
100	A	184	GLY	0	0.008	0.004	19.884	0.041	0.041	0.000	0.000	0.000	0.000
101	A	185	ASN	0	-0.020	-0.016	16.913	-0.043	-0.043	0.000	0.000	0.000	0.000
102	A	186	GLY	0	0.018	0.001	14.887	0.083	0.083	0.000	0.000	0.000	0.000
103	A	187	LEU	0	-0.071	-0.038	15.505	0.030	0.030	0.000	0.000	0.000	0.000
104	A	188	THR	0	-0.007	0.006	16.456	0.031	0.031	0.000	0.000	0.000	0.000
105	A	189	GLY	0	0.066	0.033	15.087	-0.029	-0.029	0.000	0.000	0.000	0.000
106	A	190	ILE	0	-0.054	-0.024	8.341	0.053	0.053	0.000	0.000	0.000	0.000
107	A	191	ILE	0	0.007	0.010	9.534	-0.152	-0.152	0.000	0.000	0.000	0.000
108	A	192	LEU	0	-0.008	-0.001	6.731	-0.083	-0.083	0.000	0.000	0.000	0.000
109	A	193	ARG	1	0.875	0.934	5.726	2.221	2.221	0.000	0.000	0.000	0.000
110	A	194	ALA	0	0.001	0.006	7.441	0.616	0.616	0.000	0.000	0.000	0.000
111	A	195	THR	0	-0.007	0.011	9.870	-0.316	-0.316	0.000	0.000	0.000	0.000
112	A	196	ILE	0	-0.047	-0.034	11.006	0.202	0.202	0.000	0.000	0.000	0.000
113	A	197	GLU	-1	-0.878	-0.940	14.506	-0.701	-0.701	0.000	0.000	0.000	0.000
114	A	198	MET	0	-0.067	-0.041	12.774	0.084	0.084	0.000	0.000	0.000	0.000
115	A	199	THR	0	0.004	-0.008	17.983	0.085	0.085	0.000	0.000	0.000	0.000
116	A	200	PRO	0	-0.007	0.010	20.979	-0.025	-0.025	0.000	0.000	0.000	0.000
117	A	201	THR	0	-0.058	-0.050	22.050	0.062	0.062	0.000	0.000	0.000	0.000
118	A	202	GLU	-1	-0.847	-0.924	24.701	-0.330	-0.330	0.000	0.000	0.000	0.000
119	A	203	THR	0	-0.072	-0.049	26.147	0.016	0.016	0.000	0.000	0.000	0.000
120	A	204	ALA	0	0.005	0.019	22.594	-0.029	-0.029	0.000	0.000	0.000	0.000
121	A	205	TYR	0	-0.065	-0.042	24.075	0.037	0.037	0.000	0.000	0.000	0.000
122	A	206	PHE	0	0.016	0.009	23.660	-0.017	-0.017	0.000	0.000	0.000	0.000
123	A	207	ILE	0	-0.006	0.003	28.900	0.018	0.018	0.000	0.000	0.000	0.000
124	A	208	ALA	0	-0.025	-0.031	32.186	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	209	ASP	-1	-0.787	-0.849	34.050	-0.121	-0.121	0.000	0.000	0.000	0.000
126	A	210	GLY	0	-0.036	-0.025	36.307	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	211	ASP	-1	-0.818	-0.922	38.068	-0.085	-0.085	0.000	0.000	0.000	0.000
128	A	212	VAL	0	-0.040	-0.019	39.881	0.003	0.003	0.000	0.000	0.000	0.000
129	A	213	THR	0	0.008	0.012	42.398	0.000	0.000	0.000	0.000	0.000	0.000
130	A	214	GLY	0	-0.001	-0.021	44.328	0.005	0.005	0.000	0.000	0.000	0.000
131	A	215	SER	0	-0.028	-0.032	46.126	0.005	0.005	0.000	0.000	0.000	0.000
132	A	216	LEU	0	0.039	0.027	41.937	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	217	ASP	-1	-0.866	-0.931	44.059	-0.044	-0.044	0.000	0.000	0.000	0.000
134	A	218	GLU	-1	-0.860	-0.925	45.966	-0.048	-0.048	0.000	0.000	0.000	0.000
135	A	219	THR	0	-0.025	-0.027	39.598	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	220	ILE	0	0.007	0.021	40.468	-0.008	-0.008	0.000	0.000	0.000	0.000
137	A	221	ALA	0	0.014	0.014	42.289	-0.008	-0.008	0.000	0.000	0.000	0.000
138	A	222	PHE	0	-0.028	-0.012	38.704	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	223	HIS	1	0.800	0.888	35.875	0.090	0.090	0.000	0.000	0.000	0.000
140	A	224	SER	0	-0.007	-0.017	39.480	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	225	ASP	-1	-0.817	-0.872	41.977	-0.107	-0.107	0.000	0.000	0.000	0.000
142	A	226	GLY	0	-0.015	0.000	40.180	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	227	SER	0	-0.037	-0.031	39.819	-0.010	-0.010	0.000	0.000	0.000	0.000
144	A	228	GLU	-1	-0.838	-0.941	34.473	-0.147	-0.147	0.000	0.000	0.000	0.000
145	A	229	ALA	0	-0.010	0.001	34.413	-0.014	-0.014	0.000	0.000	0.000	0.000
146	A	230	ASN	0	-0.042	-0.016	35.245	-0.017	-0.017	0.000	0.000	0.000	0.000
147	A	231	TYR	0	-0.104	-0.074	32.882	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	232	THR	0	0.035	0.023	27.866	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	233	TYR	0	-0.016	-0.018	23.146	-0.009	-0.009	0.000	0.000	0.000	0.000
150	A	234	SER	0	0.001	-0.011	28.876	0.019	0.019	0.000	0.000	0.000	0.000
151	A	235	SER	0	-0.051	-0.014	29.494	0.001	0.001	0.000	0.000	0.000	0.000
152	A	236	ALA	0	0.029	0.011	31.631	0.001	0.001	0.000	0.000	0.000	0.000
153	A	237	TRP	0	0.010	0.029	29.614	0.007	0.007	0.000	0.000	0.000	0.000
154	A	238	PHE	0	0.009	-0.001	35.209	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	239	ASP	-1	-0.783	-0.833	38.343	0.013	0.013	0.000	0.000	0.000	0.000
156	A	240	ALA	0	0.075	0.024	39.281	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	241	ILE	0	-0.017	0.001	40.436	0.004	0.004	0.000	0.000	0.000	0.000
158	A	242	SER	0	-0.079	-0.076	43.711	0.003	0.003	0.000	0.000	0.000	0.000
159	A	243	LYS	1	1.006	1.006	46.572	-0.013	-0.013	0.000	0.000	0.000	0.000
160	A	244	PRO	0	0.004	0.014	48.966	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	245	PRO	0	-0.001	-0.010	50.390	0.003	0.003	0.000	0.000	0.000	0.000
162	A	246	LYS	1	0.981	0.966	47.691	0.001	0.001	0.000	0.000	0.000	0.000
163	A	247	LEU	0	-0.027	0.012	43.434	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	248	GLY	0	0.048	0.016	41.870	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	249	ARG	1	0.843	0.963	42.223	0.002	0.002	0.000	0.000	0.000	0.000
166	A	250	ALA	0	0.025	-0.001	38.454	0.005	0.005	0.000	0.000	0.000	0.000
167	A	251	ALA	0	-0.026	0.000	37.420	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	252	ILE	0	-0.025	-0.027	35.999	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	253	SER	0	-0.031	-0.011	31.880	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	254	ARG	1	0.912	0.937	32.542	0.117	0.117	0.000	0.000	0.000	0.000
171	A	255	GLY	0	0.050	0.011	31.710	0.008	0.008	0.000	0.000	0.000	0.000
172	A	256	SER	0	-0.009	0.011	29.242	-0.013	-0.013	0.000	0.000	0.000	0.000
173	A	257	LEU	0	0.002	0.009	23.364	0.016	0.016	0.000	0.000	0.000	0.000
174	A	258	ALA	0	-0.030	-0.010	27.840	0.009	0.009	0.000	0.000	0.000	0.000
175	A	259	LYS	1	0.972	0.993	29.115	0.288	0.288	0.000	0.000	0.000	0.000
176	A	260	LEU	0	0.048	-0.003	30.353	0.013	0.013	0.000	0.000	0.000	0.000
177	A	261	ASP	-1	-0.940	-0.972	32.188	-0.180	-0.180	0.000	0.000	0.000	0.000
178	A	262	GLN	0	0.017	0.022	33.636	0.000	0.000	0.000	0.000	0.000	0.000
179	A	263	LEU	0	-0.030	0.005	29.472	0.012	0.012	0.000	0.000	0.000	0.000
180	A	264	PRO	0	0.032	0.034	33.781	0.007	0.007	0.000	0.000	0.000	0.000
181	A	265	SER	0	0.102	0.025	35.060	-0.010	-0.010	0.000	0.000	0.000	0.000
182	A	266	LYS	1	0.865	0.921	34.855	0.109	0.109	0.000	0.000	0.000	0.000
183	A	267	LEU	0	0.009	-0.008	30.201	0.003	0.003	0.000	0.000	0.000	0.000
184	A	268	GLN	0	-0.010	-0.005	30.419	-0.023	-0.023	0.000	0.000	0.000	0.000
185	A	269	LYS	1	0.909	0.964	31.567	0.132	0.132	0.000	0.000	0.000	0.000
186	A	270	ASP	-1	-0.873	-0.940	25.588	-0.319	-0.319	0.000	0.000	0.000	0.000
187	A	271	PRO	0	0.010	0.020	26.991	0.002	0.002	0.000	0.000	0.000	0.000
188	A	272	LEU	0	-0.005	0.004	22.260	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	273	LYS	1	0.926	0.970	21.402	0.331	0.331	0.000	0.000	0.000	0.000
190	A	274	PHE	0	0.017	0.005	17.746	0.032	0.032	0.000	0.000	0.000	0.000
191	A	308	GLY	0	-0.002	-0.010	39.484	0.000	0.000	0.000	0.000	0.000	0.000
192	A	309	THR	0	-0.006	0.001	39.974	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	310	TYR	0	-0.086	-0.041	34.490	0.008	0.008	0.000	0.000	0.000	0.000
194	A	311	ARG	1	0.884	0.938	39.747	0.090	0.090	0.000	0.000	0.000	0.000
195	A	312	ASN	0	0.024	0.018	37.394	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	313	LYS	1	0.926	0.975	34.831	0.082	0.082	0.000	0.000	0.000	0.000
197	A	314	VAL	0	0.031	0.020	31.592	-0.009	-0.009	0.000	0.000	0.000	0.000
198	A	315	GLN	0	-0.031	-0.023	29.851	0.009	0.009	0.000	0.000	0.000	0.000
199	A	316	ASN	0	0.072	0.050	25.061	-0.029	-0.029	0.000	0.000	0.000	0.000
200	A	317	LEU	0	0.067	0.037	20.303	0.019	0.019	0.000	0.000	0.000	0.000
201	A	318	THR	0	-0.006	-0.023	22.433	0.022	0.022	0.000	0.000	0.000	0.000
202	A	319	GLN	0	-0.046	-0.029	24.688	0.011	0.011	0.000	0.000	0.000	0.000
203	A	320	PHE	0	-0.020	0.010	26.348	0.013	0.013	0.000	0.000	0.000	0.000
204	A	321	TYR	0	0.049	0.012	22.412	0.014	0.014	0.000	0.000	0.000	0.000
205	A	322	HIS	1	0.912	0.973	24.512	0.033	0.033	0.000	0.000	0.000	0.000
206	A	338	GLY	0	0.013	-0.004	31.631	0.005	0.005	0.000	0.000	0.000	0.000
207	A	339	PHE	0	-0.052	-0.034	30.822	-0.017	-0.017	0.000	0.000	0.000	0.000
208	A	340	LEU	0	0.030	0.012	30.729	0.016	0.016	0.000	0.000	0.000	0.000
209	A	341	GLN	0	-0.064	-0.023	26.855	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	342	TYR	0	-0.045	-0.037	29.889	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	343	GLN	0	0.026	0.007	25.662	-0.034	-0.034	0.000	0.000	0.000	0.000
212	A	344	PHE	0	0.009	0.009	30.511	0.003	0.003	0.000	0.000	0.000	0.000
213	A	345	VAL	0	-0.015	-0.012	31.011	-0.007	-0.007	0.000	0.000	0.000	0.000
214	A	346	VAL	0	0.017	0.018	33.455	0.006	0.006	0.000	0.000	0.000	0.000
215	A	347	PRO	0	0.064	0.041	36.763	-0.007	-0.007	0.000	0.000	0.000	0.000
216	A	348	THR	0	0.023	-0.001	37.235	0.007	0.007	0.000	0.000	0.000	0.000
217	A	349	GLU	-1	-0.893	-0.949	39.080	-0.094	-0.094	0.000	0.000	0.000	0.000
218	A	350	ALA	0	-0.003	0.032	41.368	0.005	0.005	0.000	0.000	0.000	0.000
219	A	351	VAL	0	0.028	-0.003	42.326	0.005	0.005	0.000	0.000	0.000	0.000
220	A	352	GLU	-1	-0.882	-0.963	43.343	-0.037	-0.037	0.000	0.000	0.000	0.000
221	A	353	GLU	-1	-0.850	-0.921	43.594	-0.041	-0.041	0.000	0.000	0.000	0.000
222	A	354	PHE	0	0.005	-0.008	37.357	0.005	0.005	0.000	0.000	0.000	0.000
223	A	355	LYS	1	0.852	0.924	41.759	0.054	0.054	0.000	0.000	0.000	0.000
224	A	356	SER	0	0.001	-0.008	44.138	0.007	0.007	0.000	0.000	0.000	0.000
225	A	357	ILE	0	-0.011	0.018	39.451	0.007	0.007	0.000	0.000	0.000	0.000
226	A	358	ILE	0	-0.019	-0.011	38.775	0.008	0.008	0.000	0.000	0.000	0.000
227	A	359	VAL	0	-0.026	-0.029	42.272	0.006	0.006	0.000	0.000	0.000	0.000
228	A	360	ASP	-1	-0.823	-0.909	44.889	0.004	0.004	0.000	0.000	0.000	0.000
229	A	361	ILE	0	-0.020	-0.002	38.785	0.007	0.007	0.000	0.000	0.000	0.000
230	A	362	GLN	0	-0.070	-0.008	43.010	0.005	0.005	0.000	0.000	0.000	0.000
231	A	363	ARG	1	0.929	0.949	45.052	0.002	0.002	0.000	0.000	0.000	0.000
232	A	364	SER	0	-0.066	-0.040	43.851	0.005	0.005	0.000	0.000	0.000	0.000
233	A	365	GLY	0	-0.002	0.012	45.893	0.005	0.005	0.000	0.000	0.000	0.000
234	A	366	HIS	0	-0.059	-0.033	40.287	0.012	0.012	0.000	0.000	0.000	0.000
235	A	367	TYR	0	-0.024	-0.009	41.212	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	368	SER	0	0.050	0.027	35.512	0.012	0.012	0.000	0.000	0.000	0.000
237	A	369	PHE	0	-0.001	-0.013	36.142	-0.008	-0.008	0.000	0.000	0.000	0.000
238	A	370	LEU	0	-0.040	-0.017	30.338	-0.010	-0.010	0.000	0.000	0.000	0.000
239	A	371	ASN	0	0.012	0.006	33.120	0.008	0.008	0.000	0.000	0.000	0.000
240	A	372	VAL	0	-0.048	-0.021	29.127	-0.010	-0.010	0.000	0.000	0.000	0.000
241	A	373	PHE	0	0.008	-0.001	32.273	0.001	0.001	0.000	0.000	0.000	0.000
242	A	374	LYS	1	0.890	0.940	26.280	0.124	0.124	0.000	0.000	0.000	0.000
243	A	375	LEU	0	0.028	0.033	32.441	0.009	0.009	0.000	0.000	0.000	0.000
244	A	376	PHE	0	-0.047	-0.009	27.348	-0.014	-0.014	0.000	0.000	0.000	0.000
245	A	377	GLY	0	0.039	0.017	29.866	0.008	0.008	0.000	0.000	0.000	0.000
246	A	378	PRO	0	0.001	-0.018	30.353	0.010	0.010	0.000	0.000	0.000	0.000
247	A	379	GLY	0	0.034	0.021	27.951	-0.011	-0.011	0.000	0.000	0.000	0.000
248	A	380	ASN	0	-0.047	-0.010	22.517	-0.025	-0.025	0.000	0.000	0.000	0.000
249	A	381	GLN	0	0.026	0.009	25.580	0.011	0.011	0.000	0.000	0.000	0.000
250	A	382	ALA	0	0.000	0.003	22.630	0.009	0.009	0.000	0.000	0.000	0.000
251	A	383	PRO	0	-0.062	-0.025	24.744	0.022	0.022	0.000	0.000	0.000	0.000
252	A	384	LEU	0	-0.001	-0.014	23.745	0.025	0.025	0.000	0.000	0.000	0.000
253	A	385	SER	0	-0.040	-0.008	23.280	0.017	0.017	0.000	0.000	0.000	0.000
254	A	386	PHE	0	0.005	-0.008	24.335	0.017	0.017	0.000	0.000	0.000	0.000
255	A	387	PRO	0	-0.004	-0.002	24.706	0.014	0.014	0.000	0.000	0.000	0.000
256	A	388	ILE	0	0.013	0.007	27.733	-0.013	-0.013	0.000	0.000	0.000	0.000
257	A	389	PRO	0	-0.016	-0.001	31.130	0.002	0.002	0.000	0.000	0.000	0.000
258	A	390	GLY	0	0.083	0.025	33.416	0.011	0.011	0.000	0.000	0.000	0.000
259	A	391	TRP	0	-0.041	-0.022	34.085	-0.010	-0.010	0.000	0.000	0.000	0.000
260	A	392	ASN	0	-0.065	-0.038	29.196	0.000	0.000	0.000	0.000	0.000	0.000
261	A	393	VAL	0	0.000	-0.008	32.684	0.000	0.000	0.000	0.000	0.000	0.000
262	A	394	CYS	0	-0.047	-0.025	28.720	0.006	0.006	0.000	0.000	0.000	0.000
263	A	395	VAL	0	-0.012	0.000	31.216	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	396	ASP	-1	-0.813	-0.913	29.842	0.083	0.083	0.000	0.000	0.000	0.000
265	A	397	PHE	0	0.004	-0.006	32.768	0.001	0.001	0.000	0.000	0.000	0.000
266	A	398	PRO	0	0.006	-0.004	34.705	0.015	0.015	0.000	0.000	0.000	0.000
267	A	399	ILE	0	-0.013	0.000	33.480	-0.007	-0.007	0.000	0.000	0.000	0.000
268	A	400	LYS	1	0.959	0.982	37.105	-0.069	-0.069	0.000	0.000	0.000	0.000
269	A	401	ALA	0	-0.037	-0.020	40.878	0.003	0.003	0.000	0.000	0.000	0.000
270	A	402	GLY	0	0.041	0.023	43.329	-0.006	-0.006	0.000	0.000	0.000	0.000
271	A	403	LEU	0	0.007	0.016	36.340	-0.006	-0.006	0.000	0.000	0.000	0.000
272	A	404	HIS	0	0.006	-0.014	35.635	-0.011	-0.011	0.000	0.000	0.000	0.000
273	A	405	GLU	-1	-0.859	-0.924	39.302	0.075	0.075	0.000	0.000	0.000	0.000
274	A	406	PHE	0	0.002	0.000	40.317	-0.007	-0.007	0.000	0.000	0.000	0.000
275	A	407	VAL	0	0.004	-0.008	35.489	-0.006	-0.006	0.000	0.000	0.000	0.000
276	A	408	THR	0	-0.029	-0.013	38.489	-0.005	-0.005	0.000	0.000	0.000	0.000
277	A	409	GLU	-1	-0.838	-0.897	39.788	0.010	0.010	0.000	0.000	0.000	0.000
278	A	410	LEU	0	-0.043	-0.023	37.498	-0.008	-0.008	0.000	0.000	0.000	0.000
279	A	411	ASP	-1	-0.818	-0.918	35.616	0.028	0.028	0.000	0.000	0.000	0.000
280	A	412	ARG	1	0.799	0.889	37.869	-0.014	-0.014	0.000	0.000	0.000	0.000
281	A	413	ARG	1	0.826	0.907	40.933	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	414	VAL	0	-0.004	0.005	35.251	-0.008	-0.008	0.000	0.000	0.000	0.000
283	A	415	LEU	0	-0.024	-0.022	35.280	-0.009	-0.009	0.000	0.000	0.000	0.000
284	A	416	GLU	-1	-0.928	-0.944	38.740	-0.021	-0.021	0.000	0.000	0.000	0.000
285	A	417	PHE	0	-0.049	-0.027	40.821	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	418	GLY	0	0.010	0.010	39.065	-0.007	-0.007	0.000	0.000	0.000	0.000
287	A	419	GLY	0	-0.020	-0.011	36.060	-0.010	-0.010	0.000	0.000	0.000	0.000
288	A	420	ARG	1	0.795	0.907	29.009	0.116	0.116	0.000	0.000	0.000	0.000
289	A	421	LEU	0	0.029	-0.011	31.416	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	422	TYR	0	-0.045	-0.024	21.465	-0.017	-0.017	0.000	0.000	0.000	0.000
291	A	423	THR	0	-0.023	-0.011	25.757	0.015	0.015	0.000	0.000	0.000	0.000
292	A	424	ALA	0	0.034	0.021	23.725	-0.003	-0.003	0.000	0.000	0.000	0.000
293	A	425	LYS	1	0.917	0.924	18.504	-0.208	-0.208	0.000	0.000	0.000	0.000
294	A	426	ASP	-1	-0.852	-0.921	24.017	0.212	0.212	0.000	0.000	0.000	0.000
295	A	427	SER	0	-0.033	0.013	27.339	-0.008	-0.008	0.000	0.000	0.000	0.000
296	A	428	ARG	1	0.907	0.946	28.488	-0.105	-0.105	0.000	0.000	0.000	0.000
297	A	429	THR	0	0.089	0.018	30.483	-0.010	-0.010	0.000	0.000	0.000	0.000
298	A	430	THR	0	0.018	0.024	31.693	0.005	0.005	0.000	0.000	0.000	0.000
299	A	431	ALA	0	0.067	0.027	31.998	-0.009	-0.009	0.000	0.000	0.000	0.000
300	A	432	GLU	-1	-0.943	-0.967	32.977	0.009	0.009	0.000	0.000	0.000	0.000
301	A	433	THR	0	0.036	0.014	34.083	-0.011	-0.011	0.000	0.000	0.000	0.000
302	A	434	PHE	0	0.013	-0.022	26.032	-0.009	-0.009	0.000	0.000	0.000	0.000
303	A	435	HIS	1	0.855	0.913	30.893	-0.009	-0.009	0.000	0.000	0.000	0.000
304	A	436	ALA	0	0.025	0.036	33.331	-0.010	-0.010	0.000	0.000	0.000	0.000
305	A	437	MET	0	-0.009	0.038	29.903	-0.006	-0.006	0.000	0.000	0.000	0.000
306	A	438	TYR	0	-0.015	-0.007	26.994	-0.021	-0.021	0.000	0.000	0.000	0.000
307	A	439	PRO	0	0.051	0.022	32.045	0.003	0.003	0.000	0.000	0.000	0.000
308	A	440	ARG	1	0.806	0.890	28.483	0.205	0.205	0.000	0.000	0.000	0.000
309	A	441	ILE	0	0.036	0.017	28.506	-0.010	-0.010	0.000	0.000	0.000	0.000
310	A	442	ASP	-1	-0.856	-0.938	29.798	-0.051	-0.051	0.000	0.000	0.000	0.000
311	A	443	GLU	-1	-0.927	-0.964	29.654	-0.174	-0.174	0.000	0.000	0.000	0.000
312	A	444	TRP	0	0.009	0.005	21.495	0.009	0.009	0.000	0.000	0.000	0.000
313	A	445	ILE	0	-0.029	-0.015	26.230	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	446	ARG	1	0.895	0.948	27.577	0.137	0.137	0.000	0.000	0.000	0.000
315	A	447	ILE	0	0.034	0.023	23.538	0.004	0.004	0.000	0.000	0.000	0.000
316	A	448	ARG	1	0.923	0.975	22.170	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	449	ARG	1	0.865	0.898	23.491	0.034	0.034	0.000	0.000	0.000	0.000
318	A	450	SER	0	-0.067	-0.025	25.318	0.002	0.002	0.000	0.000	0.000	0.000
319	A	451	VAL	0	0.009	0.007	19.515	-0.012	-0.012	0.000	0.000	0.000	0.000
320	A	452	ASP	-1	-0.818	-0.913	20.273	0.062	0.062	0.000	0.000	0.000	0.000
321	A	453	PRO	0	-0.019	-0.007	22.149	0.022	0.022	0.000	0.000	0.000	0.000
322	A	454	ASP	-1	-0.916	-0.955	23.727	0.075	0.075	0.000	0.000	0.000	0.000
323	A	455	GLY	0	-0.115	-0.046	22.900	0.026	0.026	0.000	0.000	0.000	0.000
324	A	456	VAL	0	0.027	0.007	17.350	0.042	0.042	0.000	0.000	0.000	0.000
325	A	457	PHE	0	-0.043	-0.021	13.646	0.060	0.060	0.000	0.000	0.000	0.000
326	A	458	ALA	0	-0.039	-0.012	17.991	-0.010	-0.010	0.000	0.000	0.000	0.000
327	A	459	SER	0	0.021	0.003	19.407	0.033	0.033	0.000	0.000	0.000	0.000
328	A	460	ASP	-1	-0.824	-0.945	21.136	0.263	0.263	0.000	0.000	0.000	0.000
329	A	461	MET	0	-0.074	-0.025	22.886	-0.031	-0.031	0.000	0.000	0.000	0.000
330	A	462	ALA	0	0.045	0.022	22.480	-0.030	-0.030	0.000	0.000	0.000	0.000
331	A	463	ARG	1	0.938	0.972	22.561	-0.266	-0.266	0.000	0.000	0.000	0.000
332	A	464	ARG	1	0.892	0.969	27.258	-0.145	-0.145	0.000	0.000	0.000	0.000
333	A	465	LEU	0	-0.047	-0.020	25.787	-0.010	-0.010	0.000	0.000	0.000	0.000
334	A	466	GLN	0	-0.005	-0.010	29.131	-0.027	-0.027	0.000	0.000	0.000	0.000
335	A	467	LEU	0	0.010	0.007	24.541	-0.015	-0.015	0.000	0.000	0.000	0.000
336	A	468	LEU	0	0.041	0.058	25.362	-0.026	-0.026	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:85:ASN)