FMO DATABASE

FMODB ID: 5JGNZ

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	OptAll
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	-5071088.098407
FMO2-HF: Nuclear repulsion	4942165.583602
FMO2-HF: Total energy	-128922.514805
FMO2-MP2: Total energy	-129303.487874

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.
-22.889	-19.861	10.659	-7.143	-6.544	-0.057

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 : -0.064 / q_NPA : -0.039

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	0.037	0.016	3.867	-1.083	1.148	-0.023	-1.219	-0.989	0.004
4	A	88	HIS	0	-0.079	-0.055	3.686	0.979	1.246	-0.001	-0.116	-0.150	0.000
5	A	89	SER	0	0.015	0.009	8.646	0.424	0.424	0.000	0.000	0.000	0.000
6	A	90	ILE	0	0.010	-0.006	12.016	-0.087	-0.087	0.000	0.000	0.000	0.000
7	A	91	ASP	-1	-0.760	-0.836	14.707	-0.578	-0.578	0.000	0.000	0.000	0.000
8	A	92	SER	0	-0.020	-0.031	18.415	0.021	0.021	0.000	0.000	0.000	0.000
9	A	93	GLY	0	-0.050	-0.020	21.361	0.054	0.054	0.000	0.000	0.000	0.000
10	A	94	THR	0	-0.048	-0.070	19.884	0.027	0.027	0.000	0.000	0.000	0.000
11	A	95	ARG	1	0.844	0.912	19.869	0.371	0.371	0.000	0.000	0.000	0.000
12	A	96	LEU	0	0.015	0.016	16.060	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	97	VAL	0	-0.024	-0.019	10.747	-0.072	-0.072	0.000	0.000	0.000	0.000
14	A	98	ASP	-1	-0.839	-0.889	9.127	-2.186	-2.186	0.000	0.000	0.000	0.000
15	A	99	VAL	0	-0.002	-0.020	5.822	-0.596	-0.596	0.000	0.000	0.000	0.000
16	A	100	ASP	-1	-0.709	-0.828	1.911	-20.138	-21.365	10.579	-5.193	-4.159	-0.064
17	A	101	ALA	0	0.001	-0.019	4.165	0.396	0.574	0.000	-0.060	-0.118	0.000
18	A	102	GLY	0	0.019	0.011	3.382	-0.442	0.562	0.064	-0.428	-0.641	0.003
19	A	103	VAL	0	-0.023	0.001	3.235	0.018	0.487	0.041	-0.125	-0.384	0.000
20	A	104	SER	0	-0.005	-0.008	5.053	0.142	0.248	-0.001	-0.002	-0.103	0.000
21	A	105	LEU	0	0.061	0.019	8.659	-0.516	-0.516	0.000	0.000	0.000	0.000
22	A	106	ASP	-1	-0.870	-0.920	11.689	0.086	0.086	0.000	0.000	0.000	0.000
23	A	107	GLN	0	-0.030	-0.029	8.016	-0.279	-0.279	0.000	0.000	0.000	0.000
24	A	108	LEU	0	0.034	0.021	9.045	-0.254	-0.254	0.000	0.000	0.000	0.000
25	A	109	MET	0	-0.014	-0.008	11.005	-0.023	-0.023	0.000	0.000	0.000	0.000
26	A	110	LYS	1	0.758	0.891	12.978	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	111	ALA	0	0.023	0.021	11.700	-0.009	-0.009	0.000	0.000	0.000	0.000
28	A	112	ALA	0	0.030	0.016	13.723	0.002	0.002	0.000	0.000	0.000	0.000
29	A	113	LEU	0	0.019	0.014	15.748	0.038	0.038	0.000	0.000	0.000	0.000
30	A	114	PRO	0	-0.025	-0.021	17.399	0.041	0.041	0.000	0.000	0.000	0.000
31	A	115	HIS	0	-0.043	-0.008	15.934	-0.012	-0.012	0.000	0.000	0.000	0.000
32	A	116	GLY	0	0.040	0.044	20.132	0.015	0.015	0.000	0.000	0.000	0.000
33	A	117	LEU	0	-0.066	-0.019	17.512	0.027	0.027	0.000	0.000	0.000	0.000
34	A	118	TRP	0	0.014	-0.009	18.586	0.003	0.003	0.000	0.000	0.000	0.000
35	A	119	VAL	0	0.017	-0.001	14.573	-0.022	-0.022	0.000	0.000	0.000	0.000
36	A	120	PRO	0	0.020	0.021	16.278	0.049	0.049	0.000	0.000	0.000	0.000
37	A	121	VAL	0	0.008	0.012	18.066	0.034	0.034	0.000	0.000	0.000	0.000
38	A	122	LEU	0	-0.027	-0.005	17.375	0.013	0.013	0.000	0.000	0.000	0.000
39	A	123	PRO	0	-0.008	0.004	15.017	0.036	0.036	0.000	0.000	0.000	0.000
40	A	124	GLY	0	0.037	0.020	17.168	-0.046	-0.046	0.000	0.000	0.000	0.000
41	A	125	THR	0	-0.019	-0.021	15.545	0.025	0.025	0.000	0.000	0.000	0.000
42	A	126	ARG	1	1.003	0.993	13.513	-0.742	-0.742	0.000	0.000	0.000	0.000
43	A	127	GLN	0	0.020	-0.004	10.948	-0.084	-0.084	0.000	0.000	0.000	0.000
44	A	128	VAL	0	-0.013	0.009	10.518	0.391	0.391	0.000	0.000	0.000	0.000
45	A	129	THR	0	0.034	0.018	6.789	-0.560	-0.560	0.000	0.000	0.000	0.000
46	A	130	VAL	0	0.039	0.024	7.250	-0.228	-0.228	0.000	0.000	0.000	0.000
47	A	131	GLY	0	0.021	0.011	8.169	-0.200	-0.200	0.000	0.000	0.000	0.000
48	A	132	GLY	0	-0.009	-0.003	9.876	-0.147	-0.147	0.000	0.000	0.000	0.000
49	A	133	ALA	0	-0.028	-0.028	12.044	-0.155	-0.155	0.000	0.000	0.000	0.000
50	A	134	ILE	0	0.008	-0.001	11.304	-0.114	-0.114	0.000	0.000	0.000	0.000
51	A	135	GLY	0	0.048	0.035	13.860	-0.056	-0.056	0.000	0.000	0.000	0.000
52	A	136	CYS	0	-0.115	-0.061	15.686	0.056	0.056	0.000	0.000	0.000	0.000
53	A	137	ASP	-1	-0.751	-0.823	17.726	0.092	0.092	0.000	0.000	0.000	0.000
54	A	138	ILE	0	-0.028	0.005	15.890	-0.017	-0.017	0.000	0.000	0.000	0.000
55	A	139	HIS	0	0.038	0.001	19.303	-0.071	-0.071	0.000	0.000	0.000	0.000
56	A	140	GLY	0	0.030	0.007	22.398	0.038	0.038	0.000	0.000	0.000	0.000
57	A	141	LYS	1	0.827	0.907	23.527	-0.158	-0.158	0.000	0.000	0.000	0.000
58	A	142	ASN	0	0.047	0.019	22.713	0.021	0.021	0.000	0.000	0.000	0.000
59	A	143	HIS	0	0.025	0.041	24.749	-0.019	-0.019	0.000	0.000	0.000	0.000
60	A	144	HIS	0	-0.027	-0.020	26.618	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	145	SER	0	-0.060	-0.028	28.610	-0.016	-0.016	0.000	0.000	0.000	0.000
62	A	146	ALA	0	-0.014	-0.001	23.927	-0.021	-0.021	0.000	0.000	0.000	0.000
63	A	147	GLY	0	0.016	0.028	24.143	-0.014	-0.014	0.000	0.000	0.000	0.000
64	A	148	SER	0	-0.034	-0.053	21.483	0.007	0.007	0.000	0.000	0.000	0.000
65	A	149	PHE	0	0.004	-0.013	12.942	-0.034	-0.034	0.000	0.000	0.000	0.000
66	A	150	GLY	0	0.033	0.003	17.856	-0.063	-0.063	0.000	0.000	0.000	0.000
67	A	151	ASN	0	-0.020	-0.007	18.975	-0.022	-0.022	0.000	0.000	0.000	0.000
68	A	152	HIS	0	-0.022	-0.003	17.962	-0.067	-0.067	0.000	0.000	0.000	0.000
69	A	153	VAL	0	-0.016	0.010	14.389	-0.081	-0.081	0.000	0.000	0.000	0.000
70	A	154	ARG	1	0.767	0.853	16.240	0.357	0.357	0.000	0.000	0.000	0.000
71	A	155	SER	0	0.006	-0.006	13.952	0.005	0.005	0.000	0.000	0.000	0.000
72	A	156	MET	0	-0.043	-0.011	12.457	-0.017	-0.017	0.000	0.000	0.000	0.000
73	A	157	GLU	-1	-0.793	-0.860	10.307	-0.700	-0.700	0.000	0.000	0.000	0.000
74	A	158	LEU	0	-0.034	-0.010	11.149	0.046	0.046	0.000	0.000	0.000	0.000
75	A	159	LEU	0	-0.001	0.007	10.089	-0.046	-0.046	0.000	0.000	0.000	0.000
76	A	160	THR	0	0.022	-0.003	12.680	0.133	0.133	0.000	0.000	0.000	0.000
77	A	161	ALA	0	0.005	0.000	16.052	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	162	ASN	0	-0.043	-0.029	17.879	0.017	0.017	0.000	0.000	0.000	0.000
79	A	163	GLY	0	-0.001	0.006	15.809	-0.020	-0.020	0.000	0.000	0.000	0.000
80	A	164	GLU	-1	-0.868	-0.895	16.100	-0.182	-0.182	0.000	0.000	0.000	0.000
81	A	165	VAL	0	-0.014	-0.017	11.979	0.032	0.032	0.000	0.000	0.000	0.000
82	A	166	ARG	1	0.803	0.869	14.884	0.064	0.064	0.000	0.000	0.000	0.000
83	A	167	HIS	0	-0.018	-0.024	15.003	0.033	0.033	0.000	0.000	0.000	0.000
84	A	168	LEU	0	-0.024	-0.003	16.137	0.075	0.075	0.000	0.000	0.000	0.000
85	A	169	THR	0	0.043	0.001	17.241	-0.050	-0.050	0.000	0.000	0.000	0.000
86	A	170	PRO	0	0.020	0.007	19.751	0.041	0.041	0.000	0.000	0.000	0.000
87	A	171	ALA	0	-0.007	-0.010	22.335	0.030	0.030	0.000	0.000	0.000	0.000
88	A	172	GLY	0	0.028	0.041	23.822	0.001	0.001	0.000	0.000	0.000	0.000
89	A	173	PRO	0	0.015	0.001	23.899	0.029	0.029	0.000	0.000	0.000	0.000
90	A	174	ASP	-1	-0.805	-0.890	21.502	-0.152	-0.152	0.000	0.000	0.000	0.000
91	A	175	SER	0	-0.015	-0.002	22.293	0.025	0.025	0.000	0.000	0.000	0.000
92	A	176	ASP	-1	-0.904	-0.953	23.445	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	177	LEU	0	0.008	0.000	19.475	0.035	0.035	0.000	0.000	0.000	0.000
94	A	178	PHE	0	0.007	0.013	17.097	0.041	0.041	0.000	0.000	0.000	0.000
95	A	179	TRP	0	0.020	-0.013	19.466	0.054	0.054	0.000	0.000	0.000	0.000
96	A	180	ALA	0	0.001	-0.012	22.036	0.039	0.039	0.000	0.000	0.000	0.000
97	A	181	THR	0	-0.012	-0.016	15.463	0.073	0.073	0.000	0.000	0.000	0.000
98	A	182	VAL	0	-0.023	-0.002	17.405	0.067	0.067	0.000	0.000	0.000	0.000
99	A	183	GLY	0	-0.020	-0.006	18.609	0.044	0.044	0.000	0.000	0.000	0.000
100	A	184	GLY	0	0.020	0.021	19.119	0.020	0.020	0.000	0.000	0.000	0.000
101	A	185	ASN	0	0.003	0.003	16.196	0.014	0.014	0.000	0.000	0.000	0.000
102	A	186	GLY	0	0.002	-0.007	14.135	0.094	0.094	0.000	0.000	0.000	0.000
103	A	187	LEU	0	-0.039	-0.023	14.816	-0.040	-0.040	0.000	0.000	0.000	0.000
104	A	188	THR	0	-0.040	-0.025	16.096	-0.060	-0.060	0.000	0.000	0.000	0.000
105	A	189	GLY	0	0.086	0.026	14.458	-0.083	-0.083	0.000	0.000	0.000	0.000
106	A	190	ILE	0	-0.067	-0.018	7.763	0.148	0.148	0.000	0.000	0.000	0.000
107	A	191	ILE	0	0.006	0.001	9.624	-0.200	-0.200	0.000	0.000	0.000	0.000
108	A	192	LEU	0	0.007	0.003	6.734	0.372	0.372	0.000	0.000	0.000	0.000
109	A	193	ARG	1	0.800	0.884	5.162	3.089	3.089	0.000	0.000	0.000	0.000
110	A	194	ALA	0	-0.001	0.004	7.848	0.411	0.411	0.000	0.000	0.000	0.000
111	A	195	THR	0	-0.004	0.015	10.264	-0.357	-0.357	0.000	0.000	0.000	0.000
112	A	196	ILE	0	-0.047	-0.038	10.882	0.208	0.208	0.000	0.000	0.000	0.000
113	A	197	GLU	-1	-0.787	-0.864	14.474	-0.436	-0.436	0.000	0.000	0.000	0.000
114	A	198	MET	0	-0.058	-0.024	13.217	0.102	0.102	0.000	0.000	0.000	0.000
115	A	199	THR	0	0.003	-0.005	18.335	0.037	0.037	0.000	0.000	0.000	0.000
116	A	200	PRO	0	0.012	0.007	21.342	-0.023	-0.023	0.000	0.000	0.000	0.000
117	A	201	THR	0	-0.056	-0.051	22.312	0.050	0.050	0.000	0.000	0.000	0.000
118	A	202	GLU	-1	-0.790	-0.884	24.927	-0.192	-0.192	0.000	0.000	0.000	0.000
119	A	203	THR	0	-0.080	-0.062	26.257	0.003	0.003	0.000	0.000	0.000	0.000
120	A	204	ALA	0	0.011	0.021	22.798	-0.009	-0.009	0.000	0.000	0.000	0.000
121	A	205	TYR	0	-0.073	-0.039	24.136	0.047	0.047	0.000	0.000	0.000	0.000
122	A	206	PHE	0	0.028	0.020	24.325	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	207	ILE	0	-0.019	-0.009	29.101	0.003	0.003	0.000	0.000	0.000	0.000
124	A	208	ALA	0	-0.004	-0.007	32.442	0.002	0.002	0.000	0.000	0.000	0.000
125	A	209	ASP	-1	-0.793	-0.879	34.346	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	210	GLY	0	-0.014	-0.017	36.289	0.008	0.008	0.000	0.000	0.000	0.000
127	A	211	ASP	-1	-0.816	-0.888	38.470	0.027	0.027	0.000	0.000	0.000	0.000
128	A	212	VAL	0	-0.032	-0.021	40.468	0.009	0.009	0.000	0.000	0.000	0.000
129	A	213	THR	0	-0.002	0.012	42.988	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	214	GLY	0	-0.017	-0.026	44.920	0.006	0.006	0.000	0.000	0.000	0.000
131	A	215	SER	0	-0.068	-0.075	46.785	0.003	0.003	0.000	0.000	0.000	0.000
132	A	216	LEU	0	0.030	0.019	41.850	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	217	ASP	-1	-0.833	-0.907	44.138	0.067	0.067	0.000	0.000	0.000	0.000
134	A	218	GLU	-1	-0.783	-0.855	46.117	0.057	0.057	0.000	0.000	0.000	0.000
135	A	219	THR	0	-0.034	-0.022	39.849	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	220	ILE	0	0.029	0.026	40.632	0.000	0.000	0.000	0.000	0.000	0.000
137	A	221	ALA	0	0.029	0.027	42.456	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	222	PHE	0	-0.035	-0.028	38.680	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	223	HIS	1	0.780	0.892	35.902	-0.067	-0.067	0.000	0.000	0.000	0.000
140	A	224	SER	0	-0.005	-0.023	39.876	0.001	0.001	0.000	0.000	0.000	0.000
141	A	225	ASP	-1	-0.837	-0.877	42.318	0.018	0.018	0.000	0.000	0.000	0.000
142	A	226	GLY	0	0.021	0.021	40.626	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	227	SER	0	-0.051	-0.050	39.927	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	228	GLU	-1	-0.754	-0.855	35.004	0.042	0.042	0.000	0.000	0.000	0.000
145	A	229	ALA	0	-0.013	0.000	35.036	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	230	ASN	0	-0.085	-0.036	35.803	-0.015	-0.015	0.000	0.000	0.000	0.000
147	A	231	TYR	0	-0.090	-0.059	33.520	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	232	THR	0	0.034	0.002	28.370	0.008	0.008	0.000	0.000	0.000	0.000
149	A	233	TYR	0	-0.019	-0.020	23.460	0.021	0.021	0.000	0.000	0.000	0.000
150	A	234	SER	0	-0.022	-0.057	29.385	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	235	SER	0	-0.032	-0.011	30.008	0.021	0.021	0.000	0.000	0.000	0.000
152	A	236	ALA	0	0.027	0.013	32.138	-0.012	-0.012	0.000	0.000	0.000	0.000
153	A	237	TRP	0	-0.012	0.011	29.103	0.022	0.022	0.000	0.000	0.000	0.000
154	A	238	PHE	0	0.003	-0.004	35.302	-0.014	-0.014	0.000	0.000	0.000	0.000
155	A	239	ASP	-1	-0.746	-0.815	38.387	0.133	0.133	0.000	0.000	0.000	0.000
156	A	240	ALA	0	0.069	0.024	39.145	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	241	ILE	0	-0.027	-0.010	39.952	0.002	0.002	0.000	0.000	0.000	0.000
158	A	242	SER	0	-0.071	-0.062	43.567	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	243	LYS	1	0.993	1.002	46.439	-0.088	-0.088	0.000	0.000	0.000	0.000
160	A	244	PRO	0	0.012	0.011	48.533	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	245	PRO	0	-0.012	-0.017	50.325	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	246	LYS	1	0.979	0.979	47.986	-0.080	-0.080	0.000	0.000	0.000	0.000
163	A	247	LEU	0	0.009	0.022	43.453	0.003	0.003	0.000	0.000	0.000	0.000
164	A	248	GLY	0	0.019	-0.001	41.894	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	249	ARG	1	0.824	0.934	42.365	-0.105	-0.105	0.000	0.000	0.000	0.000
166	A	250	ALA	0	0.006	-0.010	38.896	0.011	0.011	0.000	0.000	0.000	0.000
167	A	251	ALA	0	-0.011	0.006	37.734	-0.009	-0.009	0.000	0.000	0.000	0.000
168	A	252	ILE	0	-0.016	-0.016	36.540	0.012	0.012	0.000	0.000	0.000	0.000
169	A	253	SER	0	-0.051	-0.030	33.036	-0.007	-0.007	0.000	0.000	0.000	0.000
170	A	254	ARG	1	0.887	0.927	32.984	-0.022	-0.022	0.000	0.000	0.000	0.000
171	A	255	GLY	0	0.053	0.017	31.956	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	256	SER	0	-0.031	0.003	29.475	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	257	LEU	0	0.010	0.012	23.640	0.011	0.011	0.000	0.000	0.000	0.000
174	A	258	ALA	0	-0.027	-0.005	28.075	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	259	LYS	1	0.932	0.962	29.510	0.135	0.135	0.000	0.000	0.000	0.000
176	A	260	LEU	0	0.019	-0.013	30.874	0.010	0.010	0.000	0.000	0.000	0.000
177	A	261	ASP	-1	-0.950	-0.978	32.478	-0.086	-0.086	0.000	0.000	0.000	0.000
178	A	262	GLN	0	0.056	0.034	33.912	0.004	0.004	0.000	0.000	0.000	0.000
179	A	263	LEU	0	-0.040	0.000	29.771	0.013	0.013	0.000	0.000	0.000	0.000
180	A	264	PRO	0	0.042	0.027	34.231	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	265	SER	0	0.088	0.019	35.331	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	266	LYS	1	0.868	0.926	35.035	0.029	0.029	0.000	0.000	0.000	0.000
183	A	267	LEU	0	-0.008	-0.007	30.646	0.000	0.000	0.000	0.000	0.000	0.000
184	A	268	GLN	0	-0.007	-0.009	30.721	-0.018	-0.018	0.000	0.000	0.000	0.000
185	A	269	LYS	1	0.927	0.969	32.084	0.083	0.083	0.000	0.000	0.000	0.000
186	A	270	ASP	-1	-0.813	-0.881	25.724	-0.245	-0.245	0.000	0.000	0.000	0.000
187	A	271	PRO	0	0.020	0.025	27.163	0.012	0.012	0.000	0.000	0.000	0.000
188	A	272	LEU	0	-0.001	0.008	22.633	0.019	0.019	0.000	0.000	0.000	0.000
189	A	273	LYS	1	0.831	0.896	21.448	0.237	0.237	0.000	0.000	0.000	0.000
190	A	274	PHE	0	0.007	0.005	17.883	0.046	0.046	0.000	0.000	0.000	0.000
191	A	308	GLY	0	-0.001	-0.013	39.928	0.000	0.000	0.000	0.000	0.000	0.000
192	A	309	THR	0	-0.036	-0.014	40.341	0.001	0.001	0.000	0.000	0.000	0.000
193	A	310	TYR	0	-0.039	-0.010	34.750	0.003	0.003	0.000	0.000	0.000	0.000
194	A	311	ARG	1	0.857	0.898	39.942	-0.020	-0.020	0.000	0.000	0.000	0.000
195	A	312	ASN	0	0.012	0.011	37.799	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	313	LYS	1	0.894	0.957	35.015	-0.055	-0.055	0.000	0.000	0.000	0.000
197	A	314	VAL	0	0.022	0.009	32.056	0.003	0.003	0.000	0.000	0.000	0.000
198	A	315	GLN	0	-0.047	-0.015	30.179	0.014	0.014	0.000	0.000	0.000	0.000
199	A	316	ASN	0	0.071	0.044	25.134	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	317	LEU	0	0.070	0.037	20.365	0.022	0.022	0.000	0.000	0.000	0.000
201	A	318	THR	0	-0.014	-0.035	22.609	0.022	0.022	0.000	0.000	0.000	0.000
202	A	319	GLN	0	-0.020	-0.006	24.805	0.006	0.006	0.000	0.000	0.000	0.000
203	A	320	PHE	0	-0.046	-0.005	27.084	0.007	0.007	0.000	0.000	0.000	0.000
204	A	321	TYR	0	0.068	0.017	22.002	-0.011	-0.011	0.000	0.000	0.000	0.000
205	A	322	HIS	1	0.918	0.976	24.264	-0.170	-0.170	0.000	0.000	0.000	0.000
206	A	338	GLY	0	0.023	0.000	30.772	0.007	0.007	0.000	0.000	0.000	0.000
207	A	339	PHE	0	-0.066	-0.036	30.184	-0.029	-0.029	0.000	0.000	0.000	0.000
208	A	340	LEU	0	0.021	0.009	29.621	0.022	0.022	0.000	0.000	0.000	0.000
209	A	341	GLN	0	-0.067	-0.038	26.004	-0.010	-0.010	0.000	0.000	0.000	0.000
210	A	342	TYR	0	-0.044	-0.041	28.965	0.008	0.008	0.000	0.000	0.000	0.000
211	A	343	GLN	0	0.021	0.008	25.128	-0.037	-0.037	0.000	0.000	0.000	0.000
212	A	344	PHE	0	0.016	0.010	29.934	0.008	0.008	0.000	0.000	0.000	0.000
213	A	345	VAL	0	-0.025	-0.011	31.271	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	346	VAL	0	0.017	0.021	33.621	0.004	0.004	0.000	0.000	0.000	0.000
215	A	347	PRO	0	0.044	0.024	37.052	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	348	THR	0	0.000	-0.015	37.105	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	349	GLU	-1	-0.885	-0.950	39.240	0.057	0.057	0.000	0.000	0.000	0.000
218	A	350	ALA	0	-0.003	0.029	41.185	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	351	VAL	0	0.018	-0.002	42.392	0.008	0.008	0.000	0.000	0.000	0.000
220	A	352	GLU	-1	-0.782	-0.891	43.407	0.070	0.070	0.000	0.000	0.000	0.000
221	A	353	GLU	-1	-0.867	-0.920	43.707	0.079	0.079	0.000	0.000	0.000	0.000
222	A	354	PHE	0	0.010	-0.007	37.209	0.009	0.009	0.000	0.000	0.000	0.000
223	A	355	LYS	1	0.768	0.854	41.811	-0.059	-0.059	0.000	0.000	0.000	0.000
224	A	356	SER	0	-0.037	-0.032	44.336	0.003	0.003	0.000	0.000	0.000	0.000
225	A	357	ILE	0	0.002	0.015	39.168	0.004	0.004	0.000	0.000	0.000	0.000
226	A	358	ILE	0	-0.011	-0.002	38.707	0.008	0.008	0.000	0.000	0.000	0.000
227	A	359	VAL	0	-0.025	-0.030	42.245	0.002	0.002	0.000	0.000	0.000	0.000
228	A	360	ASP	-1	-0.806	-0.891	44.376	0.112	0.112	0.000	0.000	0.000	0.000
229	A	361	ILE	0	-0.008	0.001	38.326	0.005	0.005	0.000	0.000	0.000	0.000
230	A	362	GLN	0	-0.057	-0.015	42.368	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	363	ARG	1	0.888	0.922	44.750	-0.100	-0.100	0.000	0.000	0.000	0.000
232	A	364	SER	0	-0.062	-0.021	42.786	0.003	0.003	0.000	0.000	0.000	0.000
233	A	365	GLY	0	0.013	0.012	44.851	0.003	0.003	0.000	0.000	0.000	0.000
234	A	366	HIS	0	-0.009	-0.009	39.170	0.012	0.012	0.000	0.000	0.000	0.000
235	A	367	TYR	0	-0.034	-0.028	39.698	0.003	0.003	0.000	0.000	0.000	0.000
236	A	368	SER	0	0.040	0.019	35.164	0.013	0.013	0.000	0.000	0.000	0.000
237	A	369	PHE	0	0.010	-0.008	36.130	-0.014	-0.014	0.000	0.000	0.000	0.000
238	A	370	LEU	0	-0.047	-0.012	30.266	-0.008	-0.008	0.000	0.000	0.000	0.000
239	A	371	ASN	0	-0.001	0.011	32.975	0.021	0.021	0.000	0.000	0.000	0.000
240	A	372	VAL	0	-0.038	-0.020	29.480	-0.013	-0.013	0.000	0.000	0.000	0.000
241	A	373	PHE	0	0.015	0.001	32.684	0.005	0.005	0.000	0.000	0.000	0.000
242	A	374	LYS	1	0.827	0.908	27.288	-0.169	-0.169	0.000	0.000	0.000	0.000
243	A	375	LEU	0	0.050	0.050	32.795	0.004	0.004	0.000	0.000	0.000	0.000
244	A	376	PHE	0	-0.042	-0.029	26.939	0.000	0.000	0.000	0.000	0.000	0.000
245	A	377	GLY	0	0.055	0.027	29.969	-0.010	-0.010	0.000	0.000	0.000	0.000
246	A	378	PRO	0	-0.010	-0.020	29.950	0.013	0.013	0.000	0.000	0.000	0.000
247	A	379	GLY	0	0.039	0.021	28.374	0.006	0.006	0.000	0.000	0.000	0.000
248	A	380	ASN	0	-0.035	-0.032	21.852	-0.048	-0.048	0.000	0.000	0.000	0.000
249	A	381	GLN	0	0.021	0.008	25.263	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	382	ALA	0	-0.003	0.011	22.299	0.002	0.002	0.000	0.000	0.000	0.000
251	A	383	PRO	0	-0.042	-0.015	24.385	0.013	0.013	0.000	0.000	0.000	0.000
252	A	384	LEU	0	-0.001	-0.007	23.740	0.003	0.003	0.000	0.000	0.000	0.000
253	A	385	SER	0	-0.056	-0.034	23.449	0.032	0.032	0.000	0.000	0.000	0.000
254	A	386	PHE	0	-0.001	-0.004	24.475	-0.012	-0.012	0.000	0.000	0.000	0.000
255	A	387	PRO	0	-0.013	-0.005	24.826	-0.014	-0.014	0.000	0.000	0.000	0.000
256	A	388	ILE	0	0.030	0.007	27.793	-0.013	-0.013	0.000	0.000	0.000	0.000
257	A	389	PRO	0	-0.012	0.008	31.275	0.007	0.007	0.000	0.000	0.000	0.000
258	A	390	GLY	0	0.068	0.028	33.759	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	391	TRP	0	-0.008	0.000	34.154	0.006	0.006	0.000	0.000	0.000	0.000
260	A	392	ASN	0	-0.032	-0.013	29.409	0.008	0.008	0.000	0.000	0.000	0.000
261	A	393	VAL	0	-0.009	-0.007	32.850	-0.007	-0.007	0.000	0.000	0.000	0.000
262	A	394	CYS	0	-0.028	-0.014	28.721	0.026	0.026	0.000	0.000	0.000	0.000
263	A	395	VAL	0	-0.026	-0.005	31.107	-0.017	-0.017	0.000	0.000	0.000	0.000
264	A	396	ASP	-1	-0.773	-0.884	29.371	0.347	0.347	0.000	0.000	0.000	0.000
265	A	397	PHE	0	-0.013	-0.009	32.177	-0.013	-0.013	0.000	0.000	0.000	0.000
266	A	398	PRO	0	0.004	-0.007	34.113	0.019	0.019	0.000	0.000	0.000	0.000
267	A	399	ILE	0	-0.028	-0.005	32.418	-0.012	-0.012	0.000	0.000	0.000	0.000
268	A	400	LYS	1	0.850	0.926	36.134	-0.187	-0.187	0.000	0.000	0.000	0.000
269	A	401	ALA	0	0.028	0.006	39.850	0.004	0.004	0.000	0.000	0.000	0.000
270	A	402	GLY	0	0.031	0.014	42.394	-0.007	-0.007	0.000	0.000	0.000	0.000
271	A	403	LEU	0	0.015	0.026	35.208	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	404	HIS	0	0.018	0.000	34.440	0.007	0.007	0.000	0.000	0.000	0.000
273	A	405	GLU	-1	-0.873	-0.931	38.058	0.199	0.199	0.000	0.000	0.000	0.000
274	A	406	PHE	0	0.002	-0.005	39.450	-0.007	-0.007	0.000	0.000	0.000	0.000
275	A	407	VAL	0	0.018	-0.002	34.315	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	408	THR	0	-0.043	-0.021	37.494	0.002	0.002	0.000	0.000	0.000	0.000
277	A	409	GLU	-1	-0.789	-0.864	38.952	0.129	0.129	0.000	0.000	0.000	0.000
278	A	410	LEU	0	-0.054	-0.017	36.703	-0.007	-0.007	0.000	0.000	0.000	0.000
279	A	411	ASP	-1	-0.777	-0.902	34.247	0.231	0.231	0.000	0.000	0.000	0.000
280	A	412	ARG	1	0.692	0.807	36.957	-0.132	-0.132	0.000	0.000	0.000	0.000
281	A	413	ARG	1	0.818	0.901	40.202	-0.125	-0.125	0.000	0.000	0.000	0.000
282	A	414	VAL	0	-0.018	-0.006	34.874	-0.007	-0.007	0.000	0.000	0.000	0.000
283	A	415	LEU	0	-0.019	-0.017	34.894	-0.006	-0.006	0.000	0.000	0.000	0.000
284	A	416	GLU	-1	-0.863	-0.903	38.655	0.101	0.101	0.000	0.000	0.000	0.000
285	A	417	PHE	0	-0.020	-0.014	41.050	-0.008	-0.008	0.000	0.000	0.000	0.000
286	A	418	GLY	0	0.014	0.009	39.138	-0.006	-0.006	0.000	0.000	0.000	0.000
287	A	419	GLY	0	-0.011	0.000	36.130	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	420	ARG	1	0.764	0.871	29.200	-0.154	-0.154	0.000	0.000	0.000	0.000
289	A	421	LEU	0	0.030	-0.005	30.967	0.000	0.000	0.000	0.000	0.000	0.000
290	A	422	TYR	0	-0.032	-0.023	20.802	0.021	0.021	0.000	0.000	0.000	0.000
291	A	423	THR	0	-0.024	-0.016	25.173	0.006	0.006	0.000	0.000	0.000	0.000
292	A	424	ALA	0	0.025	0.022	22.998	0.044	0.044	0.000	0.000	0.000	0.000
293	A	425	LYS	1	0.879	0.909	18.333	-0.704	-0.704	0.000	0.000	0.000	0.000
294	A	426	ASP	-1	-0.850	-0.927	23.015	0.515	0.515	0.000	0.000	0.000	0.000
295	A	427	SER	0	-0.009	0.016	26.274	-0.027	-0.027	0.000	0.000	0.000	0.000
296	A	428	ARG	1	0.884	0.938	27.815	-0.284	-0.284	0.000	0.000	0.000	0.000
297	A	429	THR	0	0.095	0.054	29.914	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	430	THR	0	-0.003	-0.001	30.994	0.018	0.018	0.000	0.000	0.000	0.000
299	A	431	ALA	0	0.061	0.021	31.278	0.003	0.003	0.000	0.000	0.000	0.000
300	A	432	GLU	-1	-0.940	-0.953	32.280	0.154	0.154	0.000	0.000	0.000	0.000
301	A	433	THR	0	0.037	0.014	33.661	-0.004	-0.004	0.000	0.000	0.000	0.000
302	A	434	PHE	0	0.030	0.002	25.454	-0.004	-0.004	0.000	0.000	0.000	0.000
303	A	435	HIS	1	0.798	0.879	30.637	-0.194	-0.194	0.000	0.000	0.000	0.000
304	A	436	ALA	0	0.013	0.014	32.808	-0.011	-0.011	0.000	0.000	0.000	0.000
305	A	437	MET	0	0.001	0.043	29.928	-0.009	-0.009	0.000	0.000	0.000	0.000
306	A	438	TYR	0	0.005	0.015	27.239	-0.010	-0.010	0.000	0.000	0.000	0.000
307	A	439	PRO	0	0.039	0.014	31.611	0.000	0.000	0.000	0.000	0.000	0.000
308	A	440	ARG	1	0.827	0.887	28.130	-0.059	-0.059	0.000	0.000	0.000	0.000
309	A	441	ILE	0	0.004	0.009	27.878	0.004	0.004	0.000	0.000	0.000	0.000
310	A	442	ASP	-1	-0.787	-0.916	29.067	0.154	0.154	0.000	0.000	0.000	0.000
311	A	443	GLU	-1	-0.872	-0.902	30.437	0.049	0.049	0.000	0.000	0.000	0.000
312	A	444	TRP	0	0.059	0.005	21.205	-0.004	-0.004	0.000	0.000	0.000	0.000
313	A	445	ILE	0	-0.025	-0.006	25.998	0.005	0.005	0.000	0.000	0.000	0.000
314	A	446	ARG	1	0.830	0.929	27.238	-0.054	-0.054	0.000	0.000	0.000	0.000
315	A	447	ILE	0	0.028	0.027	23.224	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	448	ARG	1	0.812	0.911	21.367	-0.282	-0.282	0.000	0.000	0.000	0.000
317	A	449	ARG	1	0.898	0.932	23.197	-0.149	-0.149	0.000	0.000	0.000	0.000
318	A	450	SER	0	-0.077	-0.042	25.129	-0.011	-0.011	0.000	0.000	0.000	0.000
319	A	451	VAL	0	0.004	0.005	19.209	-0.024	-0.024	0.000	0.000	0.000	0.000
320	A	452	ASP	-1	-0.763	-0.885	19.542	0.342	0.342	0.000	0.000	0.000	0.000
321	A	453	PRO	0	-0.019	0.002	21.586	0.019	0.019	0.000	0.000	0.000	0.000
322	A	454	ASP	-1	-0.931	-0.965	23.115	0.188	0.188	0.000	0.000	0.000	0.000
323	A	455	GLY	0	-0.050	-0.016	22.436	0.014	0.014	0.000	0.000	0.000	0.000
324	A	456	VAL	0	-0.005	-0.009	16.615	0.047	0.047	0.000	0.000	0.000	0.000
325	A	457	PHE	0	0.000	0.005	13.902	0.084	0.084	0.000	0.000	0.000	0.000
326	A	458	ALA	0	-0.009	-0.001	17.751	0.029	0.029	0.000	0.000	0.000	0.000
327	A	459	SER	0	0.033	0.011	18.803	-0.019	-0.019	0.000	0.000	0.000	0.000
328	A	460	ASP	-1	-0.782	-0.881	20.566	0.488	0.488	0.000	0.000	0.000	0.000
329	A	461	MET	0	-0.046	-0.005	22.293	-0.031	-0.031	0.000	0.000	0.000	0.000
330	A	462	ALA	0	0.045	0.016	21.922	-0.043	-0.043	0.000	0.000	0.000	0.000
331	A	463	ARG	1	0.785	0.861	22.174	-0.514	-0.514	0.000	0.000	0.000	0.000
332	A	464	ARG	1	0.833	0.906	26.694	-0.404	-0.404	0.000	0.000	0.000	0.000
333	A	465	LEU	0	-0.036	-0.016	25.399	-0.021	-0.021	0.000	0.000	0.000	0.000
334	A	466	GLN	0	-0.023	-0.012	28.594	-0.024	-0.024	0.000	0.000	0.000	0.000
335	A	467	LEU	0	0.036	0.028	23.737	-0.018	-0.018	0.000	0.000	0.000	0.000
336	A	468	LEU	0	0.035	0.040	24.832	-0.023	-0.023	0.000	0.000	0.000	0.000

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