FMO DATABASE

FMODB ID: 4JGLN

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	OptHSide
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
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5065431.429923
FMO2-HF: Nuclear repulsion	4936509.386601
FMO2-HF: Total energy	-128922.043322
FMO2-MP2: Total energy	-129302.97762

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.
-21.913	-23.731	18.638	-9.363	-7.459	-0.091

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 : -0.105 / q_NPA : -0.059

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	-0.006	3.790	-1.427	0.726	-0.033	-1.079	-1.041	0.003
4	A	88	HIS	0	-0.094	-0.061	3.827	1.072	1.352	-0.001	-0.114	-0.165	0.000
5	A	89	SER	0	0.007	0.001	8.190	0.472	0.472	0.000	0.000	0.000	0.000
6	A	90	ILE	0	0.006	-0.002	11.719	-0.056	-0.056	0.000	0.000	0.000	0.000
7	A	91	ASP	-1	-0.747	-0.835	14.266	-0.621	-0.621	0.000	0.000	0.000	0.000
8	A	92	SER	0	-0.020	-0.028	17.820	0.015	0.015	0.000	0.000	0.000	0.000
9	A	93	GLY	0	-0.051	-0.019	20.666	0.056	0.056	0.000	0.000	0.000	0.000
10	A	94	THR	0	-0.043	-0.066	19.453	0.024	0.024	0.000	0.000	0.000	0.000
11	A	95	ARG	1	0.850	0.919	19.345	0.447	0.447	0.000	0.000	0.000	0.000
12	A	96	LEU	0	0.016	0.034	15.932	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	97	VAL	0	-0.024	-0.017	10.624	-0.074	-0.074	0.000	0.000	0.000	0.000
14	A	98	ASP	-1	-0.847	-0.892	8.907	-2.384	-2.384	0.000	0.000	0.000	0.000
15	A	99	VAL	0	0.000	-0.015	5.968	-0.593	-0.593	0.000	0.000	0.000	0.000
16	A	100	ASP	-1	-0.685	-0.815	1.772	-19.818	-25.644	18.398	-7.659	-4.913	-0.093
17	A	101	ALA	0	0.024	-0.006	4.208	0.598	0.761	-0.001	-0.052	-0.111	0.000
18	A	102	GLY	0	-0.001	-0.004	3.505	-0.068	0.631	0.035	-0.222	-0.513	0.001
19	A	103	VAL	0	-0.036	-0.007	2.831	0.289	0.891	0.241	-0.228	-0.615	-0.002
20	A	104	SER	0	0.015	0.002	4.553	0.181	0.292	-0.001	-0.009	-0.101	0.000
21	A	105	LEU	0	0.086	0.023	8.198	-0.471	-0.471	0.000	0.000	0.000	0.000
22	A	106	ASP	-1	-0.878	-0.925	11.045	-0.038	-0.038	0.000	0.000	0.000	0.000
23	A	107	GLN	0	-0.035	-0.032	7.500	-0.225	-0.225	0.000	0.000	0.000	0.000
24	A	108	LEU	0	0.029	0.020	8.876	-0.257	-0.257	0.000	0.000	0.000	0.000
25	A	109	MET	0	-0.032	-0.016	10.515	0.025	0.025	0.000	0.000	0.000	0.000
26	A	110	LYS	1	0.786	0.896	12.837	0.109	0.109	0.000	0.000	0.000	0.000
27	A	111	ALA	0	0.014	0.015	11.409	0.023	0.023	0.000	0.000	0.000	0.000
28	A	112	ALA	0	0.047	0.017	13.384	0.013	0.013	0.000	0.000	0.000	0.000
29	A	113	LEU	0	0.030	0.015	15.167	0.064	0.064	0.000	0.000	0.000	0.000
30	A	114	PRO	0	-0.014	-0.003	17.094	0.049	0.049	0.000	0.000	0.000	0.000
31	A	115	HIS	0	-0.055	-0.010	15.700	0.007	0.007	0.000	0.000	0.000	0.000
32	A	116	GLY	0	0.032	0.026	19.846	0.018	0.018	0.000	0.000	0.000	0.000
33	A	117	LEU	0	-0.071	-0.030	17.099	0.023	0.023	0.000	0.000	0.000	0.000
34	A	118	TRP	0	-0.005	-0.016	18.467	0.004	0.004	0.000	0.000	0.000	0.000
35	A	119	VAL	0	0.024	0.000	14.205	-0.026	-0.026	0.000	0.000	0.000	0.000
36	A	120	PRO	0	0.027	0.028	16.066	0.059	0.059	0.000	0.000	0.000	0.000
37	A	121	VAL	0	-0.004	0.006	17.628	0.050	0.050	0.000	0.000	0.000	0.000
38	A	122	LEU	0	-0.022	-0.007	16.895	0.000	0.000	0.000	0.000	0.000	0.000
39	A	123	PRO	0	0.000	0.011	14.543	0.034	0.034	0.000	0.000	0.000	0.000
40	A	124	GLY	0	0.016	0.010	16.945	-0.021	-0.021	0.000	0.000	0.000	0.000
41	A	125	THR	0	-0.021	-0.019	15.730	0.025	0.025	0.000	0.000	0.000	0.000
42	A	126	ARG	1	1.008	0.997	13.498	-0.721	-0.721	0.000	0.000	0.000	0.000
43	A	127	GLN	0	0.005	-0.021	11.026	-0.072	-0.072	0.000	0.000	0.000	0.000
44	A	128	VAL	0	-0.005	0.018	10.982	0.286	0.286	0.000	0.000	0.000	0.000
45	A	129	THR	0	0.025	0.020	7.059	-0.387	-0.387	0.000	0.000	0.000	0.000
46	A	130	VAL	0	0.050	0.029	7.212	-0.074	-0.074	0.000	0.000	0.000	0.000
47	A	131	GLY	0	0.028	0.012	8.081	-0.089	-0.089	0.000	0.000	0.000	0.000
48	A	132	GLY	0	-0.015	-0.004	9.775	-0.026	-0.026	0.000	0.000	0.000	0.000
49	A	133	ALA	0	-0.043	-0.027	11.792	-0.074	-0.074	0.000	0.000	0.000	0.000
50	A	134	ILE	0	0.003	-0.004	11.472	-0.064	-0.064	0.000	0.000	0.000	0.000
51	A	135	GLY	0	0.005	0.016	13.831	-0.010	-0.010	0.000	0.000	0.000	0.000
52	A	136	CYS	0	-0.089	-0.052	15.684	0.044	0.044	0.000	0.000	0.000	0.000
53	A	137	ASP	-1	-0.744	-0.822	17.110	-0.054	-0.054	0.000	0.000	0.000	0.000
54	A	138	ILE	0	-0.044	-0.007	15.598	0.007	0.007	0.000	0.000	0.000	0.000
55	A	139	HIS	0	0.060	0.021	19.078	-0.067	-0.067	0.000	0.000	0.000	0.000
56	A	140	GLY	0	0.014	-0.008	21.875	0.036	0.036	0.000	0.000	0.000	0.000
57	A	141	LYS	1	0.832	0.904	23.283	-0.076	-0.076	0.000	0.000	0.000	0.000
58	A	142	ASN	0	0.039	0.017	22.419	0.024	0.024	0.000	0.000	0.000	0.000
59	A	143	HIS	0	0.033	0.039	24.606	-0.014	-0.014	0.000	0.000	0.000	0.000
60	A	144	HIS	0	-0.004	-0.006	26.445	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	145	SER	0	-0.062	-0.034	28.030	-0.014	-0.014	0.000	0.000	0.000	0.000
62	A	146	ALA	0	-0.024	-0.010	23.547	-0.019	-0.019	0.000	0.000	0.000	0.000
63	A	147	GLY	0	0.029	0.034	23.816	-0.022	-0.022	0.000	0.000	0.000	0.000
64	A	148	SER	0	-0.054	-0.065	21.300	0.006	0.006	0.000	0.000	0.000	0.000
65	A	149	PHE	0	0.019	-0.011	12.637	-0.039	-0.039	0.000	0.000	0.000	0.000
66	A	150	GLY	0	0.036	0.006	17.658	-0.069	-0.069	0.000	0.000	0.000	0.000
67	A	151	ASN	0	-0.010	0.000	18.819	-0.023	-0.023	0.000	0.000	0.000	0.000
68	A	152	HIS	0	-0.038	-0.007	17.733	-0.055	-0.055	0.000	0.000	0.000	0.000
69	A	153	VAL	0	-0.023	0.001	14.372	-0.092	-0.092	0.000	0.000	0.000	0.000
70	A	154	ARG	1	0.820	0.879	16.247	0.485	0.485	0.000	0.000	0.000	0.000
71	A	155	SER	0	0.034	0.018	14.130	0.026	0.026	0.000	0.000	0.000	0.000
72	A	156	MET	0	-0.062	-0.015	12.286	-0.081	-0.081	0.000	0.000	0.000	0.000
73	A	157	GLU	-1	-0.818	-0.891	10.251	-0.843	-0.843	0.000	0.000	0.000	0.000
74	A	158	LEU	0	-0.044	-0.014	11.296	0.011	0.011	0.000	0.000	0.000	0.000
75	A	159	LEU	0	0.006	0.008	10.086	-0.018	-0.018	0.000	0.000	0.000	0.000
76	A	160	THR	0	0.005	-0.014	12.904	0.110	0.110	0.000	0.000	0.000	0.000
77	A	161	ALA	0	0.023	0.005	15.870	0.015	0.015	0.000	0.000	0.000	0.000
78	A	162	ASN	0	-0.052	-0.034	18.053	0.016	0.016	0.000	0.000	0.000	0.000
79	A	163	GLY	0	0.011	0.015	16.055	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	164	GLU	-1	-0.885	-0.912	16.087	-0.248	-0.248	0.000	0.000	0.000	0.000
81	A	165	VAL	0	-0.005	-0.016	12.250	0.007	0.007	0.000	0.000	0.000	0.000
82	A	166	ARG	1	0.786	0.881	15.189	0.182	0.182	0.000	0.000	0.000	0.000
83	A	167	HIS	0	-0.008	-0.017	14.793	0.015	0.015	0.000	0.000	0.000	0.000
84	A	168	LEU	0	-0.030	-0.006	16.056	0.079	0.079	0.000	0.000	0.000	0.000
85	A	169	THR	0	0.049	0.000	17.220	-0.055	-0.055	0.000	0.000	0.000	0.000
86	A	170	PRO	0	0.010	0.013	19.503	0.044	0.044	0.000	0.000	0.000	0.000
87	A	171	ALA	0	0.002	-0.013	22.252	0.034	0.034	0.000	0.000	0.000	0.000
88	A	172	GLY	0	0.007	0.031	23.575	0.013	0.013	0.000	0.000	0.000	0.000
89	A	173	PRO	0	0.018	0.001	24.195	0.027	0.027	0.000	0.000	0.000	0.000
90	A	174	ASP	-1	-0.816	-0.905	21.778	-0.242	-0.242	0.000	0.000	0.000	0.000
91	A	175	SER	0	0.007	0.007	22.189	0.007	0.007	0.000	0.000	0.000	0.000
92	A	176	ASP	-1	-0.928	-0.962	23.496	-0.093	-0.093	0.000	0.000	0.000	0.000
93	A	177	LEU	0	0.010	-0.003	19.693	0.027	0.027	0.000	0.000	0.000	0.000
94	A	178	PHE	0	0.015	0.017	17.100	0.023	0.023	0.000	0.000	0.000	0.000
95	A	179	TRP	0	0.033	-0.008	19.731	0.028	0.028	0.000	0.000	0.000	0.000
96	A	180	ALA	0	0.018	0.004	22.215	0.035	0.035	0.000	0.000	0.000	0.000
97	A	181	THR	0	-0.027	-0.026	15.730	0.067	0.067	0.000	0.000	0.000	0.000
98	A	182	VAL	0	-0.037	-0.005	17.475	0.040	0.040	0.000	0.000	0.000	0.000
99	A	183	GLY	0	-0.009	0.005	18.694	0.036	0.036	0.000	0.000	0.000	0.000
100	A	184	GLY	0	0.004	0.010	19.628	0.041	0.041	0.000	0.000	0.000	0.000
101	A	185	ASN	0	0.007	-0.017	16.137	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	186	GLY	0	0.023	0.010	14.563	0.102	0.102	0.000	0.000	0.000	0.000
103	A	187	LEU	0	-0.069	-0.037	15.199	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	188	THR	0	-0.027	-0.008	16.153	-0.019	-0.019	0.000	0.000	0.000	0.000
105	A	189	GLY	0	0.079	0.032	14.911	-0.060	-0.060	0.000	0.000	0.000	0.000
106	A	190	ILE	0	-0.062	-0.027	8.231	0.111	0.111	0.000	0.000	0.000	0.000
107	A	191	ILE	0	0.006	0.009	9.897	-0.168	-0.168	0.000	0.000	0.000	0.000
108	A	192	LEU	0	-0.002	0.003	6.839	0.199	0.199	0.000	0.000	0.000	0.000
109	A	193	ARG	1	0.869	0.918	5.795	2.573	2.573	0.000	0.000	0.000	0.000
110	A	194	ALA	0	-0.012	0.001	7.488	0.458	0.458	0.000	0.000	0.000	0.000
111	A	195	THR	0	-0.002	0.006	9.883	-0.376	-0.376	0.000	0.000	0.000	0.000
112	A	196	ILE	0	-0.049	-0.037	11.016	0.196	0.196	0.000	0.000	0.000	0.000
113	A	197	GLU	-1	-0.813	-0.882	14.506	-0.498	-0.498	0.000	0.000	0.000	0.000
114	A	198	MET	0	-0.063	-0.036	12.911	0.104	0.104	0.000	0.000	0.000	0.000
115	A	199	THR	0	0.000	-0.010	17.988	0.056	0.056	0.000	0.000	0.000	0.000
116	A	200	PRO	0	0.002	0.013	20.987	-0.023	-0.023	0.000	0.000	0.000	0.000
117	A	201	THR	0	-0.036	-0.031	22.110	0.053	0.053	0.000	0.000	0.000	0.000
118	A	202	GLU	-1	-0.801	-0.894	24.711	-0.233	-0.233	0.000	0.000	0.000	0.000
119	A	203	THR	0	-0.081	-0.055	26.143	0.009	0.009	0.000	0.000	0.000	0.000
120	A	204	ALA	0	0.010	0.018	22.621	-0.015	-0.015	0.000	0.000	0.000	0.000
121	A	205	TYR	0	-0.077	-0.045	24.088	0.042	0.042	0.000	0.000	0.000	0.000
122	A	206	PHE	0	0.026	0.013	23.752	-0.012	-0.012	0.000	0.000	0.000	0.000
123	A	207	ILE	0	-0.011	0.000	28.912	0.010	0.010	0.000	0.000	0.000	0.000
124	A	208	ALA	0	-0.022	-0.026	32.163	0.000	0.000	0.000	0.000	0.000	0.000
125	A	209	ASP	-1	-0.788	-0.869	34.062	-0.036	-0.036	0.000	0.000	0.000	0.000
126	A	210	GLY	0	-0.035	-0.019	36.318	0.004	0.004	0.000	0.000	0.000	0.000
127	A	211	ASP	-1	-0.797	-0.888	38.079	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	212	VAL	0	-0.040	-0.019	39.891	0.007	0.007	0.000	0.000	0.000	0.000
129	A	213	THR	0	0.000	0.005	42.410	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	214	GLY	0	-0.005	-0.021	44.337	0.005	0.005	0.000	0.000	0.000	0.000
131	A	215	SER	0	-0.054	-0.068	46.175	0.004	0.004	0.000	0.000	0.000	0.000
132	A	216	LEU	0	0.019	0.016	41.854	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	217	ASP	-1	-0.850	-0.921	44.066	0.032	0.032	0.000	0.000	0.000	0.000
134	A	218	GLU	-1	-0.806	-0.872	45.981	0.025	0.025	0.000	0.000	0.000	0.000
135	A	219	THR	0	-0.027	-0.021	39.688	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	220	ILE	0	0.024	0.021	40.423	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	221	ALA	0	0.019	0.026	42.295	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	222	PHE	0	-0.029	-0.016	38.526	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	223	HIS	1	0.781	0.890	35.783	-0.020	-0.020	0.000	0.000	0.000	0.000
140	A	224	SER	0	-0.006	-0.024	39.486	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	225	ASP	-1	-0.816	-0.859	41.796	-0.021	-0.021	0.000	0.000	0.000	0.000
142	A	226	GLY	0	-0.010	0.003	40.186	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	227	SER	0	-0.040	-0.051	39.826	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	228	GLU	-1	-0.780	-0.885	34.701	-0.016	-0.016	0.000	0.000	0.000	0.000
145	A	229	ALA	0	-0.011	-0.001	34.420	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	230	ASN	0	-0.059	-0.018	35.252	-0.015	-0.015	0.000	0.000	0.000	0.000
147	A	231	TYR	0	-0.094	-0.060	32.953	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	232	THR	0	0.037	0.009	27.853	0.001	0.001	0.000	0.000	0.000	0.000
149	A	233	TYR	0	-0.017	-0.013	23.012	0.014	0.014	0.000	0.000	0.000	0.000
150	A	234	SER	0	-0.032	-0.047	28.885	0.005	0.005	0.000	0.000	0.000	0.000
151	A	235	SER	0	-0.039	-0.012	29.527	0.014	0.014	0.000	0.000	0.000	0.000
152	A	236	ALA	0	0.028	0.010	31.640	-0.007	-0.007	0.000	0.000	0.000	0.000
153	A	237	TRP	0	0.005	0.025	29.418	0.015	0.015	0.000	0.000	0.000	0.000
154	A	238	PHE	0	0.016	0.004	35.218	-0.010	-0.010	0.000	0.000	0.000	0.000
155	A	239	ASP	-1	-0.758	-0.823	38.352	0.097	0.097	0.000	0.000	0.000	0.000
156	A	240	ALA	0	0.069	0.023	39.266	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	241	ILE	0	-0.030	-0.008	40.398	0.002	0.002	0.000	0.000	0.000	0.000
158	A	242	SER	0	-0.065	-0.056	43.844	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	243	LYS	1	0.992	1.003	46.580	-0.066	-0.066	0.000	0.000	0.000	0.000
160	A	244	PRO	0	0.013	0.018	48.953	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	245	PRO	0	-0.010	-0.017	50.397	0.001	0.001	0.000	0.000	0.000	0.000
162	A	246	LYS	1	0.996	0.977	47.757	-0.058	-0.058	0.000	0.000	0.000	0.000
163	A	247	LEU	0	-0.025	0.010	43.534	0.002	0.002	0.000	0.000	0.000	0.000
164	A	248	GLY	0	0.049	0.013	41.879	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	249	ARG	1	0.814	0.931	42.231	-0.073	-0.073	0.000	0.000	0.000	0.000
166	A	250	ALA	0	0.023	-0.001	38.510	0.009	0.009	0.000	0.000	0.000	0.000
167	A	251	ALA	0	-0.030	-0.001	37.468	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	252	ILE	0	-0.033	-0.030	36.050	0.008	0.008	0.000	0.000	0.000	0.000
169	A	253	SER	0	-0.040	-0.020	32.338	-0.007	-0.007	0.000	0.000	0.000	0.000
170	A	254	ARG	1	0.904	0.931	32.556	0.020	0.020	0.000	0.000	0.000	0.000
171	A	255	GLY	0	0.039	0.010	31.736	0.001	0.001	0.000	0.000	0.000	0.000
172	A	256	SER	0	0.007	0.026	29.251	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	257	LEU	0	-0.003	0.007	23.412	0.012	0.012	0.000	0.000	0.000	0.000
174	A	258	ALA	0	-0.021	-0.006	27.851	0.001	0.001	0.000	0.000	0.000	0.000
175	A	259	LYS	1	0.918	0.962	29.126	0.183	0.183	0.000	0.000	0.000	0.000
176	A	260	LEU	0	0.037	-0.012	30.402	0.012	0.012	0.000	0.000	0.000	0.000
177	A	261	ASP	-1	-0.951	-0.974	32.200	-0.113	-0.113	0.000	0.000	0.000	0.000
178	A	262	GLN	0	0.030	0.021	33.682	0.003	0.003	0.000	0.000	0.000	0.000
179	A	263	LEU	0	-0.038	0.003	29.523	0.012	0.012	0.000	0.000	0.000	0.000
180	A	264	PRO	0	0.025	0.019	33.780	0.001	0.001	0.000	0.000	0.000	0.000
181	A	265	SER	0	0.103	0.026	35.073	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	266	LYS	1	0.872	0.925	34.712	0.045	0.045	0.000	0.000	0.000	0.000
183	A	267	LEU	0	0.006	-0.007	30.442	0.000	0.000	0.000	0.000	0.000	0.000
184	A	268	GLN	0	0.000	0.007	30.433	-0.019	-0.019	0.000	0.000	0.000	0.000
185	A	269	LYS	1	0.917	0.968	31.580	0.092	0.092	0.000	0.000	0.000	0.000
186	A	270	ASP	-1	-0.816	-0.891	25.544	-0.258	-0.258	0.000	0.000	0.000	0.000
187	A	271	PRO	0	0.015	0.021	26.993	0.010	0.010	0.000	0.000	0.000	0.000
188	A	272	LEU	0	0.001	0.006	22.322	0.010	0.010	0.000	0.000	0.000	0.000
189	A	273	LYS	1	0.844	0.904	21.346	0.248	0.248	0.000	0.000	0.000	0.000
190	A	274	PHE	0	-0.004	0.002	17.743	0.044	0.044	0.000	0.000	0.000	0.000
191	A	308	GLY	0	-0.006	-0.015	39.495	0.000	0.000	0.000	0.000	0.000	0.000
192	A	309	THR	0	-0.010	0.002	39.985	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	310	TYR	0	-0.059	-0.029	34.051	0.005	0.005	0.000	0.000	0.000	0.000
194	A	311	ARG	1	0.857	0.897	39.734	0.012	0.012	0.000	0.000	0.000	0.000
195	A	312	ASN	0	0.006	0.012	37.384	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	313	LYS	1	0.920	0.976	34.748	-0.017	-0.017	0.000	0.000	0.000	0.000
197	A	314	VAL	0	0.036	0.022	31.689	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	315	GLN	0	-0.058	-0.037	29.889	0.010	0.010	0.000	0.000	0.000	0.000
199	A	316	ASN	0	0.089	0.056	25.225	-0.009	-0.009	0.000	0.000	0.000	0.000
200	A	317	LEU	0	0.079	0.040	20.354	0.018	0.018	0.000	0.000	0.000	0.000
201	A	318	THR	0	-0.015	-0.030	22.589	0.022	0.022	0.000	0.000	0.000	0.000
202	A	319	GLN	0	-0.031	-0.013	24.742	0.005	0.005	0.000	0.000	0.000	0.000
203	A	320	PHE	0	-0.043	-0.003	26.407	0.010	0.010	0.000	0.000	0.000	0.000
204	A	321	TYR	0	0.055	0.013	21.848	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	322	HIS	1	0.922	0.977	24.620	-0.112	-0.112	0.000	0.000	0.000	0.000
206	A	338	GLY	0	0.008	-0.004	30.898	0.007	0.007	0.000	0.000	0.000	0.000
207	A	339	PHE	0	-0.064	-0.043	30.493	-0.026	-0.026	0.000	0.000	0.000	0.000
208	A	340	LEU	0	0.021	0.008	30.142	0.020	0.020	0.000	0.000	0.000	0.000
209	A	341	GLN	0	-0.073	-0.041	26.652	-0.007	-0.007	0.000	0.000	0.000	0.000
210	A	342	TYR	0	-0.042	-0.045	29.619	0.002	0.002	0.000	0.000	0.000	0.000
211	A	343	GLN	0	0.017	0.006	25.452	-0.032	-0.032	0.000	0.000	0.000	0.000
212	A	344	PHE	0	0.009	0.011	30.515	0.005	0.005	0.000	0.000	0.000	0.000
213	A	345	VAL	0	-0.017	-0.015	30.975	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	346	VAL	0	0.012	0.018	33.458	0.003	0.003	0.000	0.000	0.000	0.000
215	A	347	PRO	0	0.073	0.042	36.766	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	348	THR	0	0.025	-0.001	37.351	0.004	0.004	0.000	0.000	0.000	0.000
217	A	349	GLU	-1	-0.902	-0.952	39.083	0.009	0.009	0.000	0.000	0.000	0.000
218	A	350	ALA	0	-0.007	0.026	41.362	0.000	0.000	0.000	0.000	0.000	0.000
219	A	351	VAL	0	0.022	0.001	42.320	0.007	0.007	0.000	0.000	0.000	0.000
220	A	352	GLU	-1	-0.800	-0.907	43.347	0.035	0.035	0.000	0.000	0.000	0.000
221	A	353	GLU	-1	-0.861	-0.921	43.584	0.040	0.040	0.000	0.000	0.000	0.000
222	A	354	PHE	0	0.007	-0.008	37.038	0.008	0.008	0.000	0.000	0.000	0.000
223	A	355	LYS	1	0.792	0.874	41.763	-0.024	-0.024	0.000	0.000	0.000	0.000
224	A	356	SER	0	-0.023	-0.026	44.143	0.005	0.005	0.000	0.000	0.000	0.000
225	A	357	ILE	0	-0.012	0.013	39.454	0.005	0.005	0.000	0.000	0.000	0.000
226	A	358	ILE	0	-0.008	-0.006	38.553	0.008	0.008	0.000	0.000	0.000	0.000
227	A	359	VAL	0	-0.026	-0.028	42.277	0.004	0.004	0.000	0.000	0.000	0.000
228	A	360	ASP	-1	-0.795	-0.887	45.004	0.077	0.077	0.000	0.000	0.000	0.000
229	A	361	ILE	0	-0.016	0.001	38.837	0.006	0.006	0.000	0.000	0.000	0.000
230	A	362	GLN	0	-0.057	-0.014	43.015	0.001	0.001	0.000	0.000	0.000	0.000
231	A	363	ARG	1	0.876	0.917	45.058	-0.067	-0.067	0.000	0.000	0.000	0.000
232	A	364	SER	0	-0.059	-0.022	43.565	0.004	0.004	0.000	0.000	0.000	0.000
233	A	365	GLY	0	0.005	0.014	45.661	0.003	0.003	0.000	0.000	0.000	0.000
234	A	366	HIS	0	-0.040	-0.031	40.005	0.013	0.013	0.000	0.000	0.000	0.000
235	A	367	TYR	0	-0.007	0.000	41.077	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	368	SER	0	0.036	0.011	35.665	0.015	0.015	0.000	0.000	0.000	0.000
237	A	369	PHE	0	0.006	-0.013	36.355	-0.012	-0.012	0.000	0.000	0.000	0.000
238	A	370	LEU	0	-0.033	-0.012	30.479	-0.010	-0.010	0.000	0.000	0.000	0.000
239	A	371	ASN	0	0.005	0.014	33.236	0.017	0.017	0.000	0.000	0.000	0.000
240	A	372	VAL	0	-0.042	-0.020	29.136	-0.012	-0.012	0.000	0.000	0.000	0.000
241	A	373	PHE	0	0.007	0.001	32.281	0.002	0.002	0.000	0.000	0.000	0.000
242	A	374	LYS	1	0.844	0.914	26.950	-0.083	-0.083	0.000	0.000	0.000	0.000
243	A	375	LEU	0	0.027	0.036	32.448	0.006	0.006	0.000	0.000	0.000	0.000
244	A	376	PHE	0	-0.034	-0.011	27.020	-0.006	-0.006	0.000	0.000	0.000	0.000
245	A	377	GLY	0	0.052	0.026	29.872	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	378	PRO	0	-0.004	-0.019	30.387	0.012	0.012	0.000	0.000	0.000	0.000
247	A	379	GLY	0	0.038	0.021	27.951	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	380	ASN	0	-0.050	-0.030	22.329	-0.039	-0.039	0.000	0.000	0.000	0.000
249	A	381	GLN	0	0.034	0.026	25.576	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	382	ALA	0	0.001	0.006	22.642	0.004	0.004	0.000	0.000	0.000	0.000
251	A	383	PRO	0	-0.056	-0.021	24.739	0.015	0.015	0.000	0.000	0.000	0.000
252	A	384	LEU	0	-0.007	-0.012	23.327	0.014	0.014	0.000	0.000	0.000	0.000
253	A	385	SER	0	-0.041	-0.021	23.193	0.027	0.027	0.000	0.000	0.000	0.000
254	A	386	PHE	0	-0.004	-0.012	24.335	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	387	PRO	0	-0.009	-0.006	24.734	-0.004	-0.004	0.000	0.000	0.000	0.000
256	A	388	ILE	0	0.011	0.007	27.734	-0.013	-0.013	0.000	0.000	0.000	0.000
257	A	389	PRO	0	-0.016	-0.003	31.130	0.005	0.005	0.000	0.000	0.000	0.000
258	A	390	GLY	0	0.080	0.026	33.417	0.004	0.004	0.000	0.000	0.000	0.000
259	A	391	TRP	0	-0.042	-0.021	34.089	0.000	0.000	0.000	0.000	0.000	0.000
260	A	392	ASN	0	-0.033	-0.020	29.127	0.006	0.006	0.000	0.000	0.000	0.000
261	A	393	VAL	0	-0.008	-0.009	32.688	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	394	CYS	0	-0.035	-0.019	28.842	0.017	0.017	0.000	0.000	0.000	0.000
263	A	395	VAL	0	-0.016	-0.003	31.222	-0.006	-0.006	0.000	0.000	0.000	0.000
264	A	396	ASP	-1	-0.796	-0.892	29.827	0.269	0.269	0.000	0.000	0.000	0.000
265	A	397	PHE	0	-0.007	-0.006	32.681	-0.009	-0.009	0.000	0.000	0.000	0.000
266	A	398	PRO	0	0.014	0.004	34.329	0.018	0.018	0.000	0.000	0.000	0.000
267	A	399	ILE	0	-0.009	-0.002	32.799	-0.011	-0.011	0.000	0.000	0.000	0.000
268	A	400	LYS	1	0.876	0.959	36.511	-0.148	-0.148	0.000	0.000	0.000	0.000
269	A	401	ALA	0	-0.004	-0.010	40.167	0.005	0.005	0.000	0.000	0.000	0.000
270	A	402	GLY	0	0.038	0.014	42.524	-0.007	-0.007	0.000	0.000	0.000	0.000
271	A	403	LEU	0	-0.006	0.012	35.844	-0.005	-0.005	0.000	0.000	0.000	0.000
272	A	404	HIS	0	0.028	-0.003	34.830	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	405	GLU	-1	-0.867	-0.928	38.682	0.157	0.157	0.000	0.000	0.000	0.000
274	A	406	PHE	0	0.006	0.000	40.124	-0.007	-0.007	0.000	0.000	0.000	0.000
275	A	407	VAL	0	0.010	-0.005	34.927	-0.004	-0.004	0.000	0.000	0.000	0.000
276	A	408	THR	0	-0.028	-0.015	38.123	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	409	GLU	-1	-0.805	-0.872	39.351	0.089	0.089	0.000	0.000	0.000	0.000
278	A	410	LEU	0	-0.047	-0.023	37.457	-0.008	-0.008	0.000	0.000	0.000	0.000
279	A	411	ASP	-1	-0.814	-0.909	35.108	0.160	0.160	0.000	0.000	0.000	0.000
280	A	412	ARG	1	0.712	0.821	37.633	-0.092	-0.092	0.000	0.000	0.000	0.000
281	A	413	ARG	1	0.836	0.914	40.666	-0.085	-0.085	0.000	0.000	0.000	0.000
282	A	414	VAL	0	-0.001	0.003	35.203	-0.008	-0.008	0.000	0.000	0.000	0.000
283	A	415	LEU	0	-0.019	-0.017	35.069	-0.007	-0.007	0.000	0.000	0.000	0.000
284	A	416	GLU	-1	-0.875	-0.905	38.740	0.060	0.060	0.000	0.000	0.000	0.000
285	A	417	PHE	0	-0.040	-0.026	40.917	-0.006	-0.006	0.000	0.000	0.000	0.000
286	A	418	GLY	0	0.008	0.010	39.064	-0.007	-0.007	0.000	0.000	0.000	0.000
287	A	419	GLY	0	-0.020	-0.010	36.063	-0.005	-0.005	0.000	0.000	0.000	0.000
288	A	420	ARG	1	0.783	0.888	29.102	-0.064	-0.064	0.000	0.000	0.000	0.000
289	A	421	LEU	0	0.027	-0.019	31.398	0.001	0.001	0.000	0.000	0.000	0.000
290	A	422	TYR	0	-0.043	-0.028	21.303	0.016	0.016	0.000	0.000	0.000	0.000
291	A	423	THR	0	-0.033	-0.016	25.427	0.008	0.008	0.000	0.000	0.000	0.000
292	A	424	ALA	0	0.039	0.027	23.323	0.023	0.023	0.000	0.000	0.000	0.000
293	A	425	LYS	1	0.893	0.916	18.586	-0.542	-0.542	0.000	0.000	0.000	0.000
294	A	426	ASP	-1	-0.862	-0.926	23.554	0.407	0.407	0.000	0.000	0.000	0.000
295	A	427	SER	0	-0.016	0.024	26.828	-0.021	-0.021	0.000	0.000	0.000	0.000
296	A	428	ARG	1	0.902	0.948	28.041	-0.219	-0.219	0.000	0.000	0.000	0.000
297	A	429	THR	0	0.114	0.038	30.154	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	430	THR	0	0.030	0.036	31.278	0.012	0.012	0.000	0.000	0.000	0.000
299	A	431	ALA	0	0.067	0.029	31.609	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	432	GLU	-1	-0.954	-0.972	32.597	0.105	0.105	0.000	0.000	0.000	0.000
301	A	433	THR	0	0.026	0.001	34.116	-0.011	-0.011	0.000	0.000	0.000	0.000
302	A	434	PHE	0	0.020	-0.013	25.722	-0.006	-0.006	0.000	0.000	0.000	0.000
303	A	435	HIS	1	0.858	0.915	30.768	-0.130	-0.130	0.000	0.000	0.000	0.000
304	A	436	ALA	0	0.021	0.034	32.994	-0.011	-0.011	0.000	0.000	0.000	0.000
305	A	437	MET	0	0.003	0.056	29.635	-0.007	-0.007	0.000	0.000	0.000	0.000
306	A	438	TYR	0	-0.010	0.005	26.752	-0.016	-0.016	0.000	0.000	0.000	0.000
307	A	439	PRO	0	0.060	0.023	31.874	0.000	0.000	0.000	0.000	0.000	0.000
308	A	440	ARG	1	0.791	0.857	28.326	0.033	0.033	0.000	0.000	0.000	0.000
309	A	441	ILE	0	0.023	0.013	28.304	0.000	0.000	0.000	0.000	0.000	0.000
310	A	442	ASP	-1	-0.854	-0.944	29.538	0.074	0.074	0.000	0.000	0.000	0.000
311	A	443	GLU	-1	-0.888	-0.916	30.266	-0.028	-0.028	0.000	0.000	0.000	0.000
312	A	444	TRP	0	0.021	0.001	21.262	0.004	0.004	0.000	0.000	0.000	0.000
313	A	445	ILE	0	-0.014	-0.006	26.016	0.005	0.005	0.000	0.000	0.000	0.000
314	A	446	ARG	1	0.880	0.946	27.365	0.015	0.015	0.000	0.000	0.000	0.000
315	A	447	ILE	0	0.020	0.017	23.349	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	448	ARG	1	0.869	0.956	21.918	-0.168	-0.168	0.000	0.000	0.000	0.000
317	A	449	ARG	1	0.883	0.931	23.314	-0.081	-0.081	0.000	0.000	0.000	0.000
318	A	450	SER	0	-0.065	-0.030	25.294	-0.006	-0.006	0.000	0.000	0.000	0.000
319	A	451	VAL	0	0.013	0.008	19.434	-0.018	-0.018	0.000	0.000	0.000	0.000
320	A	452	ASP	-1	-0.813	-0.909	19.998	0.230	0.230	0.000	0.000	0.000	0.000
321	A	453	PRO	0	0.017	0.011	21.995	0.022	0.022	0.000	0.000	0.000	0.000
322	A	454	ASP	-1	-0.940	-0.968	23.502	0.133	0.133	0.000	0.000	0.000	0.000
323	A	455	GLY	0	-0.089	-0.030	22.674	0.022	0.022	0.000	0.000	0.000	0.000
324	A	456	VAL	0	0.018	-0.004	17.240	0.040	0.040	0.000	0.000	0.000	0.000
325	A	457	PHE	0	-0.028	-0.007	13.798	0.067	0.067	0.000	0.000	0.000	0.000
326	A	458	ALA	0	-0.019	-0.001	17.722	0.021	0.021	0.000	0.000	0.000	0.000
327	A	459	SER	0	0.039	0.021	19.041	0.011	0.011	0.000	0.000	0.000	0.000
328	A	460	ASP	-1	-0.796	-0.918	20.768	0.390	0.390	0.000	0.000	0.000	0.000
329	A	461	MET	0	-0.055	-0.013	22.415	-0.030	-0.030	0.000	0.000	0.000	0.000
330	A	462	ALA	0	0.038	0.017	22.102	-0.037	-0.037	0.000	0.000	0.000	0.000
331	A	463	ARG	1	0.860	0.911	22.143	-0.418	-0.418	0.000	0.000	0.000	0.000
332	A	464	ARG	1	0.849	0.930	26.886	-0.313	-0.313	0.000	0.000	0.000	0.000
333	A	465	LEU	0	-0.052	-0.027	25.403	-0.019	-0.019	0.000	0.000	0.000	0.000
334	A	466	GLN	0	-0.016	-0.015	28.757	-0.026	-0.026	0.000	0.000	0.000	0.000
335	A	467	LEU	0	0.012	0.011	24.063	-0.017	-0.017	0.000	0.000	0.000	0.000
336	A	468	LEU	0	0.032	0.027	24.898	-0.021	-0.021	0.000	0.000	0.000	0.000

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