FMO DATABASE

FMODB ID: GQ9K1

Calculation Name: 3FGN-A-Xray307

Preferred Name: ATP-dependent dethiobiotin synthetase BioD

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3FGN

Chain ID: A

ChEMBL ID: CHEMBL4105930

UniProt ID: P9WPQ5

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	231
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2383618.36419
FMO2-HF: Nuclear repulsion	2302583.701523
FMO2-HF: Total energy	-81034.662667
FMO2-MP2: Total energy	-81269.689818

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:-4:ACE )

Summations of interaction energy for fragment #1(A:-4:ACE )

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-0.598	0.33	-0.005	-0.416	-0.507	0

Interaction energy analysis for fragmet #1(A:-4:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.006 / q_NPA : -0.014

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].
3	A	-2	GLN	0	0.053	0.048	3.860	0.885	1.813	-0.005	-0.416	-0.507
4	A	-1	SER	0	-0.026	-0.021	7.067	0.066	0.066	0.000	0.000	0.000
5	A	0	HIS	1	0.780	0.866	9.548	0.429	0.429	0.000	0.000	0.000
6	A	1	MET	0	0.022	0.089	11.366	-0.100	-0.100	0.000	0.000	0.000
7	A	2	THR	0	0.012	-0.002	12.224	0.024	0.024	0.000	0.000	0.000
8	A	3	ILE	0	-0.008	-0.003	14.398	0.014	0.014	0.000	0.000	0.000
9	A	4	LEU	0	-0.020	-0.015	18.127	0.021	0.021	0.000	0.000	0.000
10	A	5	VAL	0	0.025	0.033	20.490	0.000	0.000	0.000	0.000	0.000
11	A	6	VAL	0	-0.004	-0.007	24.187	0.004	0.004	0.000	0.000	0.000
12	A	7	THR	0	-0.002	-0.015	26.309	0.005	0.005	0.000	0.000	0.000
13	A	8	GLY	0	0.027	0.002	29.592	-0.001	-0.001	0.000	0.000	0.000
14	A	9	THR	0	-0.046	-0.030	32.578	0.003	0.003	0.000	0.000	0.000
15	A	10	GLY	0	0.030	0.012	34.846	0.004	0.004	0.000	0.000	0.000
16	A	11	THR	0	-0.008	-0.012	36.853	-0.004	-0.004	0.000	0.000	0.000
17	A	12	GLY	0	-0.011	0.003	38.130	0.001	0.001	0.000	0.000	0.000
18	A	13	VAL	0	-0.008	0.005	33.705	0.001	0.001	0.000	0.000	0.000
19	A	14	GLY	0	0.023	0.009	34.211	-0.001	-0.001	0.000	0.000	0.000
20	A	15	LYS	1	0.910	0.948	30.322	0.065	0.065	0.000	0.000	0.000
21	A	16	THR	0	0.060	0.041	29.682	-0.005	-0.005	0.000	0.000	0.000
22	A	17	VAL	0	0.040	0.019	29.987	-0.007	-0.007	0.000	0.000	0.000
23	A	18	VAL	0	0.000	-0.002	26.494	-0.005	-0.005	0.000	0.000	0.000
24	A	19	CYS	0	-0.031	-0.001	25.503	-0.011	-0.011	0.000	0.000	0.000
25	A	20	ALA	0	0.036	0.025	25.111	-0.014	-0.014	0.000	0.000	0.000
26	A	21	ALA	0	0.038	0.014	26.004	-0.009	-0.009	0.000	0.000	0.000
27	A	22	LEU	0	-0.018	-0.018	19.691	-0.006	-0.006	0.000	0.000	0.000
28	A	23	ALA	0	0.010	0.006	21.288	-0.021	-0.021	0.000	0.000	0.000
29	A	24	SER	0	0.035	0.009	21.603	-0.022	-0.022	0.000	0.000	0.000
30	A	25	ALA	0	-0.019	-0.010	21.204	-0.006	-0.006	0.000	0.000	0.000
31	A	26	ALA	0	0.012	-0.008	17.366	-0.012	-0.012	0.000	0.000	0.000
32	A	27	ARG	1	0.953	0.979	17.478	0.152	0.152	0.000	0.000	0.000
33	A	28	GLN	0	-0.126	-0.071	19.293	-0.008	-0.008	0.000	0.000	0.000
34	A	29	ALA	0	-0.068	-0.025	15.578	0.011	0.011	0.000	0.000	0.000
35	A	30	GLY	0	-0.009	0.002	14.803	-0.043	-0.043	0.000	0.000	0.000
36	A	31	ILE	0	-0.022	0.002	12.926	-0.057	-0.057	0.000	0.000	0.000
37	A	32	ASP	-1	-0.799	-0.892	15.030	-0.244	-0.244	0.000	0.000	0.000
38	A	33	VAL	0	-0.020	-0.008	16.841	-0.011	-0.011	0.000	0.000	0.000
39	A	34	ALA	0	-0.025	-0.008	19.496	0.019	0.019	0.000	0.000	0.000
40	A	35	VAL	0	-0.012	-0.002	21.803	0.000	0.000	0.000	0.000	0.000
41	A	36	CYS	0	-0.021	-0.002	24.631	0.008	0.008	0.000	0.000	0.000
42	A	37	LYS	1	0.802	0.897	26.568	0.078	0.078	0.000	0.000	0.000
43	A	38	PRO	0	-0.002	0.000	28.703	0.004	0.004	0.000	0.000	0.000
44	A	39	VAL	0	0.027	0.013	31.314	0.004	0.004	0.000	0.000	0.000
45	A	40	GLN	0	0.024	0.010	34.716	-0.006	-0.006	0.000	0.000	0.000
46	A	41	THR	0	-0.033	-0.008	36.610	0.001	0.001	0.000	0.000	0.000
47	A	42	GLY	0	0.067	0.033	39.982	-0.002	-0.002	0.000	0.000	0.000
48	A	43	THR	0	-0.016	0.000	39.809	0.000	0.000	0.000	0.000	0.000
49	A	44	ALA	0	-0.043	-0.020	42.341	0.000	0.000	0.000	0.000	0.000
50	A	45	ARG	1	0.776	0.879	42.080	0.048	0.048	0.000	0.000	0.000
51	A	46	GLY	0	-0.014	-0.006	43.264	0.000	0.000	0.000	0.000	0.000
52	A	47	ASP	-1	-0.846	-0.899	39.326	-0.053	-0.053	0.000	0.000	0.000
53	A	48	ASP	-1	-0.847	-0.957	35.354	-0.077	-0.077	0.000	0.000	0.000
54	A	49	ASP	-1	-0.802	-0.899	32.551	-0.072	-0.072	0.000	0.000	0.000
55	A	50	LEU	0	-0.012	-0.007	29.110	-0.005	-0.005	0.000	0.000	0.000
56	A	51	ALA	0	-0.008	0.001	31.496	-0.005	-0.005	0.000	0.000	0.000
57	A	52	GLU	-1	-0.974	-0.988	33.747	-0.072	-0.072	0.000	0.000	0.000
58	A	53	VAL	0	0.027	-0.002	27.134	-0.002	-0.002	0.000	0.000	0.000
59	A	54	GLY	0	-0.016	0.003	29.432	-0.006	-0.006	0.000	0.000	0.000
60	A	55	ARG	1	0.896	0.943	30.464	0.071	0.071	0.000	0.000	0.000
61	A	56	LEU	0	-0.042	0.003	31.021	-0.001	-0.001	0.000	0.000	0.000
62	A	57	ALA	0	-0.022	-0.016	25.998	-0.002	-0.002	0.000	0.000	0.000
63	A	58	GLY	0	-0.010	0.006	26.779	-0.010	-0.010	0.000	0.000	0.000
64	A	59	VAL	0	-0.080	-0.043	23.932	-0.011	-0.011	0.000	0.000	0.000
65	A	60	THR	0	0.000	0.001	24.633	0.010	0.010	0.000	0.000	0.000
66	A	61	GLN	0	-0.048	-0.031	20.978	0.009	0.009	0.000	0.000	0.000
67	A	62	LEU	0	0.004	0.005	24.981	-0.005	-0.005	0.000	0.000	0.000
68	A	63	ALA	0	0.021	0.011	26.534	0.006	0.006	0.000	0.000	0.000
69	A	64	GLY	0	0.039	0.012	28.390	0.002	0.002	0.000	0.000	0.000
70	A	65	LEU	0	-0.038	-0.024	31.659	-0.001	-0.001	0.000	0.000	0.000
71	A	66	ALA	0	-0.004	0.017	33.706	0.004	0.004	0.000	0.000	0.000
72	A	67	ARG	1	0.907	0.935	36.318	0.065	0.065	0.000	0.000	0.000
73	A	68	TYR	0	0.001	-0.024	38.763	0.001	0.001	0.000	0.000	0.000
74	A	69	PRO	0	0.013	0.001	42.314	-0.001	-0.001	0.000	0.000	0.000
75	A	70	GLN	0	0.098	0.036	45.063	-0.001	-0.001	0.000	0.000	0.000
76	A	71	PRO	0	0.003	0.005	43.420	-0.002	-0.002	0.000	0.000	0.000
77	A	72	MET	0	-0.053	-0.010	43.874	0.002	0.002	0.000	0.000	0.000
78	A	73	ALA	0	0.031	0.000	41.256	-0.003	-0.003	0.000	0.000	0.000
79	A	74	PRO	0	0.028	0.007	37.613	0.001	0.001	0.000	0.000	0.000
80	A	75	ALA	0	0.078	0.051	40.609	0.000	0.000	0.000	0.000	0.000
81	A	76	ALA	0	0.040	0.024	42.925	0.001	0.001	0.000	0.000	0.000
82	A	77	ALA	0	-0.055	-0.033	42.848	0.001	0.001	0.000	0.000	0.000
83	A	78	ALA	0	-0.002	-0.008	42.367	0.000	0.000	0.000	0.000	0.000
84	A	79	GLU	-1	-0.916	-0.944	44.381	-0.027	-0.027	0.000	0.000	0.000
85	A	80	HIS	0	-0.044	-0.028	47.711	0.001	0.001	0.000	0.000	0.000
86	A	81	ALA	0	-0.064	-0.035	46.265	0.001	0.001	0.000	0.000	0.000
87	A	82	GLY	0	-0.002	0.009	48.428	0.000	0.000	0.000	0.000	0.000
88	A	83	MET	0	-0.106	-0.049	42.254	-0.001	-0.001	0.000	0.000	0.000
89	A	84	ALA	0	0.061	0.037	42.419	0.001	0.001	0.000	0.000	0.000
90	A	85	LEU	0	0.009	0.020	38.601	-0.003	-0.003	0.000	0.000	0.000
91	A	86	PRO	0	-0.037	-0.004	34.800	0.000	0.000	0.000	0.000	0.000
92	A	87	ALA	0	0.048	0.015	35.508	0.002	0.002	0.000	0.000	0.000
93	A	88	ARG	1	0.902	0.916	29.575	0.043	0.043	0.000	0.000	0.000
94	A	89	ASP	-1	-0.873	-0.941	30.456	-0.060	-0.060	0.000	0.000	0.000
95	A	90	GLN	0	-0.022	-0.007	29.984	-0.005	-0.005	0.000	0.000	0.000
96	A	91	ILE	0	-0.005	0.010	28.316	-0.008	-0.008	0.000	0.000	0.000
97	A	92	VAL	0	0.030	0.012	24.991	-0.010	-0.010	0.000	0.000	0.000
98	A	93	ARG	1	0.934	0.967	25.343	0.075	0.075	0.000	0.000	0.000
99	A	94	LEU	0	-0.034	-0.007	26.111	-0.009	-0.009	0.000	0.000	0.000
100	A	95	ILE	0	-0.002	-0.007	21.730	-0.012	-0.012	0.000	0.000	0.000
101	A	96	ALA	0	0.020	0.004	21.301	-0.021	-0.021	0.000	0.000	0.000
102	A	97	ASP	-1	-0.889	-0.935	21.300	-0.137	-0.137	0.000	0.000	0.000
103	A	98	LEU	0	-0.095	-0.052	21.168	-0.012	-0.012	0.000	0.000	0.000
104	A	99	ASP	-1	-0.764	-0.879	15.850	-0.348	-0.348	0.000	0.000	0.000
105	A	100	ARG	1	0.852	0.918	15.562	0.270	0.270	0.000	0.000	0.000
106	A	101	PRO	0	-0.004	-0.007	10.226	-0.003	-0.003	0.000	0.000	0.000
107	A	102	GLY	0	0.046	0.036	10.338	-0.030	-0.030	0.000	0.000	0.000
108	A	103	ARG	1	0.770	0.890	10.860	0.351	0.351	0.000	0.000	0.000
109	A	104	LEU	0	0.014	0.006	14.261	-0.001	-0.001	0.000	0.000	0.000
110	A	105	THR	0	-0.019	-0.063	16.302	0.023	0.023	0.000	0.000	0.000
111	A	106	LEU	0	-0.038	-0.004	19.455	0.014	0.014	0.000	0.000	0.000
112	A	107	VAL	0	0.024	-0.004	22.300	0.006	0.006	0.000	0.000	0.000
113	A	108	GLU	-1	-0.821	-0.906	25.055	-0.079	-0.079	0.000	0.000	0.000
114	A	109	GLY	0	0.013	0.001	28.264	0.004	0.004	0.000	0.000	0.000
115	A	110	ALA	0	-0.012	-0.013	30.927	-0.001	-0.001	0.000	0.000	0.000
116	A	111	GLY	0	0.005	-0.012	34.667	0.003	0.003	0.000	0.000	0.000
117	A	112	GLY	0	0.032	0.023	34.420	0.004	0.004	0.000	0.000	0.000
118	A	113	LEU	0	-0.034	-0.017	29.332	-0.002	-0.002	0.000	0.000	0.000
119	A	114	LEU	0	0.006	-0.018	32.818	-0.001	-0.001	0.000	0.000	0.000
120	A	115	VAL	0	-0.033	0.009	35.638	0.003	0.003	0.000	0.000	0.000
121	A	116	GLU	-1	-0.838	-0.925	35.710	-0.039	-0.039	0.000	0.000	0.000
122	A	117	LEU	0	-0.092	-0.061	31.780	-0.002	-0.002	0.000	0.000	0.000
123	A	118	ALA	0	0.027	0.004	34.679	-0.002	-0.002	0.000	0.000	0.000
124	A	119	GLU	-1	-0.923	-0.922	36.654	-0.033	-0.033	0.000	0.000	0.000
125	A	120	PRO	0	-0.083	-0.044	38.169	-0.001	-0.001	0.000	0.000	0.000
126	A	121	GLY	0	0.011	-0.021	38.826	0.001	0.001	0.000	0.000	0.000
127	A	122	VAL	0	-0.016	0.008	32.762	0.000	0.000	0.000	0.000	0.000
128	A	123	THR	0	-0.015	-0.009	32.851	-0.003	-0.003	0.000	0.000	0.000
129	A	124	LEU	0	0.035	-0.012	27.596	-0.002	-0.002	0.000	0.000	0.000
130	A	125	ARG	1	0.899	0.936	28.147	0.029	0.029	0.000	0.000	0.000
131	A	126	ASP	-1	-0.814	-0.902	27.916	-0.042	-0.042	0.000	0.000	0.000
132	A	127	VAL	0	0.005	0.008	25.900	-0.002	-0.002	0.000	0.000	0.000
133	A	128	ALA	0	-0.016	-0.016	24.053	-0.008	-0.008	0.000	0.000	0.000
134	A	129	VAL	0	-0.013	-0.002	23.153	-0.004	-0.004	0.000	0.000	0.000
135	A	130	ASP	-1	-0.839	-0.901	23.769	-0.058	-0.058	0.000	0.000	0.000
136	A	131	VAL	0	-0.069	-0.043	21.221	-0.004	-0.004	0.000	0.000	0.000
137	A	132	ALA	0	-0.016	0.005	18.334	-0.017	-0.017	0.000	0.000	0.000
138	A	133	ALA	0	-0.029	0.003	18.388	-0.015	-0.015	0.000	0.000	0.000
139	A	134	ALA	0	0.001	0.006	18.903	0.018	0.018	0.000	0.000	0.000
140	A	135	ALA	0	-0.006	-0.020	20.573	-0.009	-0.009	0.000	0.000	0.000
141	A	136	LEU	0	-0.017	0.003	22.308	0.006	0.006	0.000	0.000	0.000
142	A	137	VAL	0	-0.003	-0.011	24.338	0.002	0.002	0.000	0.000	0.000
143	A	138	VAL	0	-0.008	0.005	28.048	0.001	0.001	0.000	0.000	0.000
144	A	139	VAL	0	-0.004	-0.009	30.408	0.004	0.004	0.000	0.000	0.000
145	A	140	THR	0	0.071	0.039	33.346	-0.002	-0.002	0.000	0.000	0.000
146	A	141	ALA	0	0.045	0.017	36.102	0.001	0.001	0.000	0.000	0.000
147	A	142	ASP	-1	-0.854	-0.916	37.752	-0.030	-0.030	0.000	0.000	0.000
148	A	143	LEU	0	-0.001	-0.023	40.728	0.000	0.000	0.000	0.000	0.000
149	A	144	GLY	0	0.021	0.017	42.269	-0.001	-0.001	0.000	0.000	0.000
150	A	145	THR	0	-0.046	-0.024	36.109	0.000	0.000	0.000	0.000	0.000
151	A	146	LEU	0	0.000	-0.007	36.309	-0.001	-0.001	0.000	0.000	0.000
152	A	147	ASN	0	0.006	0.000	37.190	0.001	0.001	0.000	0.000	0.000
153	A	148	HIS	0	0.075	0.039	37.305	0.000	0.000	0.000	0.000	0.000
154	A	149	THR	0	0.016	0.000	31.832	-0.003	-0.003	0.000	0.000	0.000
155	A	150	LYS	1	0.949	0.965	33.206	0.012	0.012	0.000	0.000	0.000
156	A	151	LEU	0	0.027	0.029	34.630	0.001	0.001	0.000	0.000	0.000
157	A	152	THR	0	-0.018	-0.011	30.622	-0.001	-0.001	0.000	0.000	0.000
158	A	153	LEU	0	-0.010	-0.027	28.665	-0.002	-0.002	0.000	0.000	0.000
159	A	154	GLU	-1	-0.943	-0.957	30.271	-0.013	-0.013	0.000	0.000	0.000
160	A	155	ALA	0	0.009	0.005	32.328	0.001	0.001	0.000	0.000	0.000
161	A	156	LEU	0	-0.025	-0.011	26.377	-0.001	-0.001	0.000	0.000	0.000
162	A	157	ALA	0	0.031	0.021	27.822	0.000	0.000	0.000	0.000	0.000
163	A	158	ALA	0	-0.029	-0.003	28.883	0.003	0.003	0.000	0.000	0.000
164	A	159	GLN	0	-0.051	-0.023	29.050	0.004	0.004	0.000	0.000	0.000
165	A	160	GLN	0	-0.040	-0.021	24.785	-0.001	-0.001	0.000	0.000	0.000
166	A	161	VAL	0	0.011	0.026	23.547	-0.004	-0.004	0.000	0.000	0.000
167	A	162	SER	0	0.003	-0.002	19.754	0.004	0.004	0.000	0.000	0.000
168	A	163	CYS	0	-0.010	0.002	22.474	-0.012	-0.012	0.000	0.000	0.000
169	A	164	ALA	0	0.037	0.019	19.869	0.003	0.003	0.000	0.000	0.000
170	A	165	GLY	0	0.002	-0.009	21.078	-0.002	-0.002	0.000	0.000	0.000
171	A	166	LEU	0	-0.015	-0.017	23.936	-0.003	-0.003	0.000	0.000	0.000
172	A	167	VAL	0	0.031	0.015	25.597	-0.004	-0.004	0.000	0.000	0.000
173	A	168	ILE	0	-0.035	-0.015	28.172	0.004	0.004	0.000	0.000	0.000
174	A	169	GLY	0	0.027	0.013	31.654	-0.003	-0.003	0.000	0.000	0.000
175	A	170	SER	0	-0.015	-0.009	32.758	-0.001	-0.001	0.000	0.000	0.000
176	A	171	TRP	0	-0.015	-0.018	34.360	0.005	0.005	0.000	0.000	0.000
177	A	172	PRO	0	-0.016	-0.016	36.326	-0.001	-0.001	0.000	0.000	0.000
178	A	173	ASP	-1	-0.939	-0.919	39.320	-0.032	-0.032	0.000	0.000	0.000
179	A	174	PRO	0	0.033	-0.004	41.034	0.000	0.000	0.000	0.000	0.000
180	A	175	PRO	0	-0.006	-0.005	38.877	0.000	0.000	0.000	0.000	0.000
181	A	176	GLY	0	0.050	0.012	41.321	0.002	0.002	0.000	0.000	0.000
182	A	177	LEU	0	0.031	-0.003	42.766	0.000	0.000	0.000	0.000	0.000
183	A	178	VAL	0	0.001	0.001	42.875	0.000	0.000	0.000	0.000	0.000
184	A	179	ALA	0	0.055	0.032	39.489	0.000	0.000	0.000	0.000	0.000
185	A	180	ALA	0	0.037	0.016	38.512	-0.001	-0.001	0.000	0.000	0.000
186	A	181	SER	0	-0.029	-0.015	38.213	0.001	0.001	0.000	0.000	0.000
187	A	182	ASN	0	-0.013	-0.038	38.110	0.002	0.002	0.000	0.000	0.000
188	A	183	ARG	1	0.977	1.005	30.102	0.039	0.039	0.000	0.000	0.000
189	A	184	SER	0	-0.024	-0.007	33.584	0.000	0.000	0.000	0.000	0.000
190	A	185	ALA	0	-0.070	-0.040	34.302	0.002	0.002	0.000	0.000	0.000
191	A	186	LEU	0	-0.005	-0.012	32.083	0.001	0.001	0.000	0.000	0.000
192	A	187	ALA	0	0.013	0.011	29.778	-0.001	-0.001	0.000	0.000	0.000
193	A	188	ARG	1	0.897	0.959	29.766	0.013	0.013	0.000	0.000	0.000
194	A	189	ILE	0	-0.069	-0.028	31.035	0.003	0.003	0.000	0.000	0.000
195	A	190	ALA	0	0.016	0.006	26.697	-0.001	-0.001	0.000	0.000	0.000
196	A	191	MET	0	0.017	0.024	22.224	0.003	0.003	0.000	0.000	0.000
197	A	192	VAL	0	0.001	-0.001	25.292	-0.006	-0.006	0.000	0.000	0.000
198	A	193	ARG	1	0.821	0.912	19.946	0.075	0.075	0.000	0.000	0.000
199	A	194	ALA	0	0.069	0.038	24.300	-0.004	-0.004	0.000	0.000	0.000
200	A	195	ALA	0	-0.068	-0.039	27.002	0.005	0.005	0.000	0.000	0.000
201	A	196	LEU	0	0.004	0.011	27.955	0.000	0.000	0.000	0.000	0.000
202	A	197	PRO	0	0.055	0.025	31.656	0.004	0.004	0.000	0.000	0.000
203	A	198	ALA	0	0.031	0.014	34.952	-0.002	-0.002	0.000	0.000	0.000
204	A	199	GLY	0	0.018	0.003	37.901	0.000	0.000	0.000	0.000	0.000
205	A	200	ALA	0	0.005	0.003	32.910	-0.001	-0.001	0.000	0.000	0.000
206	A	201	ALA	0	-0.011	-0.015	34.694	-0.003	-0.003	0.000	0.000	0.000
207	A	202	SER	0	-0.073	-0.032	35.855	0.000	0.000	0.000	0.000	0.000
208	A	203	LEU	0	-0.033	-0.003	33.606	0.002	0.002	0.000	0.000	0.000
209	A	204	ASP	-1	-0.844	-0.915	36.024	-0.063	-0.063	0.000	0.000	0.000
210	A	205	ALA	0	0.014	-0.001	32.214	-0.004	-0.004	0.000	0.000	0.000
211	A	206	GLY	0	-0.022	-0.009	31.211	-0.006	-0.006	0.000	0.000	0.000
212	A	207	ASP	-1	-0.851	-0.938	31.437	-0.066	-0.066	0.000	0.000	0.000
213	A	208	PHE	0	0.003	0.000	28.177	-0.001	-0.001	0.000	0.000	0.000
214	A	209	ALA	0	0.004	0.011	27.361	-0.005	-0.005	0.000	0.000	0.000
215	A	210	ALA	0	0.037	0.034	27.006	-0.007	-0.007	0.000	0.000	0.000
216	A	211	MET	0	-0.044	-0.004	28.406	0.001	0.001	0.000	0.000	0.000
217	A	212	SER	0	-0.021	-0.039	25.350	0.000	0.000	0.000	0.000	0.000
218	A	213	ALA	0	-0.061	-0.035	23.510	-0.006	-0.006	0.000	0.000	0.000
219	A	214	ALA	0	-0.015	-0.001	24.017	0.000	0.000	0.000	0.000	0.000
220	A	215	ALA	0	-0.041	-0.005	26.553	0.006	0.006	0.000	0.000	0.000
221	A	216	PHE	0	-0.030	-0.019	21.394	0.003	0.003	0.000	0.000	0.000
222	A	217	ASP	-1	-0.835	-0.929	19.620	-0.076	-0.076	0.000	0.000	0.000
223	A	218	ARG	1	0.893	0.951	17.211	0.143	0.143	0.000	0.000	0.000
224	A	219	ASN	0	0.038	0.013	15.263	-0.039	-0.039	0.000	0.000	0.000
225	A	220	TRP	0	-0.008	-0.004	14.540	-0.022	-0.022	0.000	0.000	0.000
226	A	221	VAL	0	0.004	-0.010	15.331	-0.021	-0.021	0.000	0.000	0.000
227	A	222	ALA	0	-0.012	-0.012	12.520	-0.039	-0.039	0.000	0.000	0.000
228	A	223	GLY	0	0.029	0.034	10.606	-0.076	-0.076	0.000	0.000	0.000
229	A	224	LEU	0	-0.083	-0.041	11.084	-0.006	-0.006	0.000	0.000	0.000
230	A	225	VAL	0	-0.039	-0.017	9.905	0.052	0.052	0.000	0.000	0.000
231	A	226	GLY	-1	-0.942	-0.947	5.475	-1.368	-1.368	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-4:ACE )