FMO DATABASE

FMODB ID: XVQ91

Calculation Name: 3SGZ-B-Xray21

Preferred Name: Hydroxyacid oxidase 2

Target Type: SINGLE PROTEIN

Ligand Name: flavin mononucleotide

ligand 3-letter code: FMN

PDB ID: 3SGZ

Chain ID: B

ChEMBL ID: CHEMBL2021745

UniProt ID: Q07523

Base Structure: X-ray

Registration Date: 2018-06-07

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	Apo structure with with a 3 angstrom solvent shell.
Procedure	Auto-FMO protocol ver. 1.20180227

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	341
LigandCharge	FMN=-3,HO6=-1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-5332036.525634
FMO2-HF: Nuclear repulsion	5197941.521887
FMO2-HF: Total energy	-134095.003747
FMO2-MP2: Total energy	-134481.326608

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(B:1:PRO)

Summations of interaction energy for fragment #1(B:1:PRO)

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.
-24.254	-21.534	0.636	-1.057	-2.297	-0.007

Interaction energy analysis for fragmet #1(B:1:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.845 / q_NPA : 0.896

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

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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	B	3	VAL	0	0.025	0.016	2.431	2.257	4.784	0.638	-1.043	-2.122	-0.007
4	B	4	CYS	0	0.016	0.030	5.004	7.326	7.464	-0.001	-0.012	-0.124	0.000
5	B	5	LEU	0	0.054	0.014	8.609	-1.660	-1.660	0.000	0.000	0.000	0.000
6	B	6	ALA	0	-0.016	-0.011	10.652	0.490	0.490	0.000	0.000	0.000	0.000
7	B	7	ASP	-1	-0.789	-0.900	5.285	-50.398	-50.398	0.000	0.000	0.000	0.000
8	B	8	PHE	0	0.012	0.000	7.124	-0.578	-0.578	0.000	0.000	0.000	0.000
9	B	9	LYS	1	0.882	0.962	9.289	20.445	20.445	0.000	0.000	0.000	0.000
10	B	10	ALA	0	-0.003	-0.009	8.930	1.381	1.381	0.000	0.000	0.000	0.000
11	B	11	HIS	0	-0.043	-0.041	7.355	-1.341	-1.341	0.000	0.000	0.000	0.000
12	B	12	ALA	0	0.045	0.015	9.467	1.694	1.694	0.000	0.000	0.000	0.000
13	B	13	GLN	0	-0.037	-0.018	12.357	0.889	0.889	0.000	0.000	0.000	0.000
14	B	14	LYS	1	0.888	0.941	8.372	32.690	32.690	0.000	0.000	0.000	0.000
15	B	15	GLN	0	-0.016	-0.002	11.054	0.701	0.701	0.000	0.000	0.000	0.000
16	B	16	LEU	0	0.003	0.031	14.095	1.129	1.129	0.000	0.000	0.000	0.000
17	B	17	SER	0	0.068	0.045	17.495	-0.012	-0.012	0.000	0.000	0.000	0.000
18	B	18	LYS	1	0.960	0.962	20.702	12.562	12.562	0.000	0.000	0.000	0.000
19	B	19	THR	0	0.000	-0.002	22.456	-0.134	-0.134	0.000	0.000	0.000	0.000
20	B	20	SER	0	0.063	0.031	21.117	0.293	0.293	0.000	0.000	0.000	0.000
21	B	21	TRP	0	0.010	0.016	15.382	-0.198	-0.198	0.000	0.000	0.000	0.000
22	B	22	ASP	-1	-0.860	-0.945	20.464	-12.859	-12.859	0.000	0.000	0.000	0.000
23	B	23	PHE	0	0.026	0.022	23.848	0.282	0.282	0.000	0.000	0.000	0.000
24	B	24	ILE	0	-0.016	-0.004	18.616	0.249	0.249	0.000	0.000	0.000	0.000
25	B	25	GLU	-1	-0.815	-0.893	18.658	-16.968	-16.968	0.000	0.000	0.000	0.000
26	B	26	GLY	0	-0.038	0.000	21.587	0.256	0.256	0.000	0.000	0.000	0.000
27	B	27	GLU	-1	-0.927	-0.968	25.267	-12.396	-12.396	0.000	0.000	0.000	0.000
28	B	28	ALA	0	-0.054	-0.038	27.387	0.174	0.174	0.000	0.000	0.000	0.000
29	B	29	ASP	-1	-0.884	-0.962	31.168	-9.095	-9.095	0.000	0.000	0.000	0.000
30	B	30	ASP	-1	-0.834	-0.914	31.615	-9.449	-9.449	0.000	0.000	0.000	0.000
31	B	31	GLY	0	0.001	0.018	28.336	-0.244	-0.244	0.000	0.000	0.000	0.000
32	B	32	ILE	0	0.006	0.004	27.892	-0.516	-0.516	0.000	0.000	0.000	0.000
33	B	33	THR	0	-0.015	-0.023	28.857	-0.265	-0.265	0.000	0.000	0.000	0.000
34	B	34	TYR	0	-0.098	-0.095	19.923	-0.583	-0.583	0.000	0.000	0.000	0.000
35	B	35	SER	0	-0.005	-0.010	24.015	-0.777	-0.777	0.000	0.000	0.000	0.000
36	B	36	GLU	-1	-0.800	-0.890	24.865	-11.017	-11.017	0.000	0.000	0.000	0.000
37	B	37	ASN	0	-0.010	-0.008	24.926	0.270	0.270	0.000	0.000	0.000	0.000
38	B	38	ILE	0	-0.042	-0.007	19.443	-0.379	-0.379	0.000	0.000	0.000	0.000
39	B	39	ALA	0	0.013	-0.004	22.953	-0.129	-0.129	0.000	0.000	0.000	0.000
40	B	40	ALA	0	0.018	0.004	25.136	0.129	0.129	0.000	0.000	0.000	0.000
41	B	41	PHE	0	0.036	0.015	22.702	0.191	0.191	0.000	0.000	0.000	0.000
42	B	42	LYS	1	0.769	0.878	18.470	16.027	16.027	0.000	0.000	0.000	0.000
43	B	43	ARG	1	0.821	0.914	23.495	10.669	10.669	0.000	0.000	0.000	0.000
44	B	44	ILE	0	0.016	0.034	26.604	0.373	0.373	0.000	0.000	0.000	0.000
45	B	45	ARG	1	0.831	0.895	24.946	11.443	11.443	0.000	0.000	0.000	0.000
46	B	46	LEU	0	0.035	0.014	23.035	0.203	0.203	0.000	0.000	0.000	0.000
47	B	47	ARG	1	0.885	0.947	27.140	9.281	9.281	0.000	0.000	0.000	0.000
48	B	48	PRO	0	-0.004	0.011	25.942	0.146	0.146	0.000	0.000	0.000	0.000
49	B	49	ARG	1	0.894	0.946	28.070	9.502	9.502	0.000	0.000	0.000	0.000
50	B	50	TYR	0	0.045	0.014	24.446	-0.084	-0.084	0.000	0.000	0.000	0.000
51	B	51	LEU	0	-0.022	-0.020	29.204	0.287	0.287	0.000	0.000	0.000	0.000
52	B	52	ARG	1	0.951	0.991	29.812	9.955	9.955	0.000	0.000	0.000	0.000
53	B	53	ASP	-1	-0.855	-0.931	29.425	-10.350	-10.350	0.000	0.000	0.000	0.000
54	B	54	MET	0	-0.046	-0.004	25.221	-0.090	-0.090	0.000	0.000	0.000	0.000
55	B	55	SER	0	-0.043	-0.021	25.104	-0.538	-0.538	0.000	0.000	0.000	0.000
56	B	56	LYS	1	0.911	0.951	25.286	10.591	10.591	0.000	0.000	0.000	0.000
57	B	57	VAL	0	0.032	0.044	22.630	0.375	0.375	0.000	0.000	0.000	0.000
58	B	58	ASP	-1	-0.846	-0.896	23.574	-11.611	-11.611	0.000	0.000	0.000	0.000
59	B	59	THR	0	-0.014	-0.035	20.173	-0.007	-0.007	0.000	0.000	0.000	0.000
60	B	60	ARG	1	0.857	0.919	23.444	10.801	10.801	0.000	0.000	0.000	0.000
61	B	61	THR	0	-0.010	-0.007	25.751	0.417	0.417	0.000	0.000	0.000	0.000
62	B	62	THR	0	0.021	0.027	28.426	-0.049	-0.049	0.000	0.000	0.000	0.000
63	B	63	ILE	0	-0.018	-0.013	27.832	0.002	0.002	0.000	0.000	0.000	0.000
64	B	64	GLN	0	-0.059	-0.052	31.444	0.243	0.243	0.000	0.000	0.000	0.000
65	B	65	GLY	0	-0.013	-0.003	34.614	0.144	0.144	0.000	0.000	0.000	0.000
66	B	66	GLN	0	-0.003	0.011	30.355	0.310	0.310	0.000	0.000	0.000	0.000
67	B	67	GLU	-1	-0.961	-0.986	27.977	-10.485	-10.485	0.000	0.000	0.000	0.000
68	B	68	ILE	0	-0.031	-0.011	24.752	-0.116	-0.116	0.000	0.000	0.000	0.000
69	B	69	SER	0	-0.024	-0.044	20.841	0.097	0.097	0.000	0.000	0.000	0.000
70	B	70	ALA	0	0.062	0.030	20.264	-0.214	-0.214	0.000	0.000	0.000	0.000
71	B	71	PRO	0	-0.024	0.000	22.261	0.122	0.122	0.000	0.000	0.000	0.000
72	B	72	ILE	0	-0.027	-0.021	17.788	-0.074	-0.074	0.000	0.000	0.000	0.000
73	B	73	CYS	0	0.013	0.028	21.199	0.003	0.003	0.000	0.000	0.000	0.000
74	B	74	ILE	0	0.026	0.022	19.904	-0.471	-0.471	0.000	0.000	0.000	0.000
75	B	75	SER	0	-0.007	-0.035	22.587	0.749	0.749	0.000	0.000	0.000	0.000
76	B	76	PRO	0	-0.038	-0.005	24.483	-0.340	-0.340	0.000	0.000	0.000	0.000
77	B	77	THR	0	-0.021	-0.014	22.593	-0.080	-0.080	0.000	0.000	0.000	0.000
78	B	78	ALA	0	-0.060	-0.025	25.303	-0.025	-0.025	0.000	0.000	0.000	0.000
79	B	79	PHE	0	0.003	-0.016	24.909	-0.344	-0.344	0.000	0.000	0.000	0.000
80	B	80	HIS	0	0.074	0.037	21.388	-0.594	-0.594	0.000	0.000	0.000	0.000
81	B	81	SER	0	0.007	-0.005	21.071	-0.519	-0.519	0.000	0.000	0.000	0.000
82	B	82	ILE	0	-0.103	-0.030	21.267	-0.120	-0.120	0.000	0.000	0.000	0.000
83	B	83	ALA	0	-0.044	-0.022	17.055	-0.390	-0.390	0.000	0.000	0.000	0.000
84	B	84	TRP	0	0.054	0.033	13.882	-1.096	-1.096	0.000	0.000	0.000	0.000
85	B	85	PRO	0	0.079	0.045	18.592	0.741	0.741	0.000	0.000	0.000	0.000
86	B	86	ASP	-1	-0.873	-0.930	20.529	-12.898	-12.898	0.000	0.000	0.000	0.000
87	B	87	GLY	0	-0.021	-0.024	21.473	0.381	0.381	0.000	0.000	0.000	0.000
88	B	88	GLU	-1	-0.731	-0.883	21.373	-12.525	-12.525	0.000	0.000	0.000	0.000
89	B	89	LYS	1	0.934	0.992	23.739	11.543	11.543	0.000	0.000	0.000	0.000
90	B	90	SER	0	-0.017	-0.009	18.194	-0.283	-0.283	0.000	0.000	0.000	0.000
91	B	91	THR	0	-0.022	-0.031	19.426	-0.652	-0.652	0.000	0.000	0.000	0.000
92	B	92	ALA	0	-0.032	-0.015	20.432	-0.080	-0.080	0.000	0.000	0.000	0.000
93	B	93	ARG	1	0.912	0.972	20.730	13.417	13.417	0.000	0.000	0.000	0.000
94	B	94	ALA	0	0.070	0.045	16.883	0.004	0.004	0.000	0.000	0.000	0.000
95	B	95	ALA	0	-0.034	-0.028	18.673	-0.075	-0.075	0.000	0.000	0.000	0.000
96	B	96	GLN	0	-0.027	-0.013	20.994	-0.027	-0.027	0.000	0.000	0.000	0.000
97	B	97	GLU	-1	-0.920	-0.951	17.940	-15.827	-15.827	0.000	0.000	0.000	0.000
98	B	98	ALA	0	-0.030	-0.017	17.738	-0.087	-0.087	0.000	0.000	0.000	0.000
99	B	99	ASN	0	-0.011	0.022	19.450	0.389	0.389	0.000	0.000	0.000	0.000
100	B	100	ILE	0	-0.007	0.005	20.225	0.244	0.244	0.000	0.000	0.000	0.000
101	B	101	CYS	0	-0.028	-0.014	23.364	0.311	0.311	0.000	0.000	0.000	0.000
102	B	102	TYR	0	0.025	-0.003	23.847	-0.444	-0.444	0.000	0.000	0.000	0.000
103	B	103	VAL	0	0.012	0.001	25.205	0.543	0.543	0.000	0.000	0.000	0.000
104	B	104	ILE	0	-0.019	-0.005	26.716	-0.371	-0.371	0.000	0.000	0.000	0.000
105	B	105	SER	0	-0.005	-0.009	27.815	0.511	0.511	0.000	0.000	0.000	0.000
106	B	106	SER	0	0.043	0.033	29.425	0.196	0.196	0.000	0.000	0.000	0.000
107	B	107	TYR	0	-0.088	-0.059	30.726	0.373	0.373	0.000	0.000	0.000	0.000
108	B	108	ALA	0	0.024	0.026	27.985	-0.369	-0.369	0.000	0.000	0.000	0.000
109	B	109	SER	0	-0.026	-0.027	26.195	0.245	0.245	0.000	0.000	0.000	0.000
110	B	110	TYR	0	-0.054	-0.024	24.870	0.388	0.388	0.000	0.000	0.000	0.000
111	B	111	SER	0	0.026	0.018	29.454	-0.008	-0.008	0.000	0.000	0.000	0.000
112	B	112	LEU	0	0.028	-0.001	31.303	-0.245	-0.245	0.000	0.000	0.000	0.000
113	B	113	GLU	-1	-0.849	-0.942	32.201	-8.748	-8.748	0.000	0.000	0.000	0.000
114	B	114	ASP	-1	-0.890	-0.945	30.085	-9.672	-9.672	0.000	0.000	0.000	0.000
115	B	115	ILE	0	-0.084	-0.045	26.575	-0.374	-0.374	0.000	0.000	0.000	0.000
116	B	116	VAL	0	-0.039	-0.024	28.130	-0.315	-0.315	0.000	0.000	0.000	0.000
117	B	117	ALA	0	0.008	0.005	30.260	-0.069	-0.069	0.000	0.000	0.000	0.000
118	B	118	ALA	0	-0.072	-0.025	25.381	-0.111	-0.111	0.000	0.000	0.000	0.000
119	B	119	ALA	0	0.003	-0.003	24.944	-0.393	-0.393	0.000	0.000	0.000	0.000
120	B	120	PRO	0	0.032	0.018	27.038	0.039	0.039	0.000	0.000	0.000	0.000
121	B	121	GLU	-1	-0.902	-0.955	28.509	-9.330	-9.330	0.000	0.000	0.000	0.000
122	B	122	GLY	0	-0.036	0.000	26.831	-0.132	-0.132	0.000	0.000	0.000	0.000
123	B	123	PHE	0	-0.011	0.005	26.991	0.470	0.470	0.000	0.000	0.000	0.000
124	B	124	ARG	1	0.913	0.943	27.227	10.206	10.206	0.000	0.000	0.000	0.000
125	B	125	TRP	0	0.016	0.009	29.374	0.320	0.320	0.000	0.000	0.000	0.000
126	B	126	PHE	0	0.027	0.007	30.493	-0.274	-0.274	0.000	0.000	0.000	0.000
127	B	127	GLN	0	-0.004	0.003	31.318	-0.026	-0.026	0.000	0.000	0.000	0.000
128	B	128	LEU	0	0.008	0.007	33.161	-0.066	-0.066	0.000	0.000	0.000	0.000
129	B	129	TYR	0	-0.023	-0.026	32.149	0.086	0.086	0.000	0.000	0.000	0.000
130	B	130	MET	0	-0.021	0.008	37.562	0.058	0.058	0.000	0.000	0.000	0.000
131	B	131	LYS	1	0.864	0.939	39.596	7.844	7.844	0.000	0.000	0.000	0.000
132	B	132	SER	0	0.018	-0.005	43.619	0.016	0.016	0.000	0.000	0.000	0.000
133	B	133	ASP	-1	-0.848	-0.910	46.390	-6.536	-6.536	0.000	0.000	0.000	0.000
134	B	134	TRP	0	0.069	-0.006	46.360	-0.205	-0.205	0.000	0.000	0.000	0.000
135	B	135	ASP	-1	-0.882	-0.921	47.586	-6.331	-6.331	0.000	0.000	0.000	0.000
136	B	136	PHE	0	-0.032	-0.029	38.926	-0.163	-0.163	0.000	0.000	0.000	0.000
137	B	137	ASN	0	0.048	0.013	42.722	-0.356	-0.356	0.000	0.000	0.000	0.000
138	B	138	LYS	1	0.978	0.985	43.039	6.259	6.259	0.000	0.000	0.000	0.000
139	B	139	GLN	0	-0.019	0.003	42.456	-0.063	-0.063	0.000	0.000	0.000	0.000
140	B	140	MET	0	-0.038	-0.021	36.909	-0.103	-0.103	0.000	0.000	0.000	0.000
141	B	141	VAL	0	0.016	0.011	39.486	-0.194	-0.194	0.000	0.000	0.000	0.000
142	B	142	GLN	0	-0.012	0.013	40.867	-0.073	-0.073	0.000	0.000	0.000	0.000
143	B	143	ARG	1	0.939	0.965	37.574	8.039	8.039	0.000	0.000	0.000	0.000
144	B	144	ALA	0	0.018	0.011	36.469	-0.153	-0.153	0.000	0.000	0.000	0.000
145	B	145	GLU	-1	-0.840	-0.928	37.309	-7.444	-7.444	0.000	0.000	0.000	0.000
146	B	146	ALA	0	-0.044	-0.017	39.588	-0.032	-0.032	0.000	0.000	0.000	0.000
147	B	147	LEU	0	-0.046	-0.019	34.844	-0.055	-0.055	0.000	0.000	0.000	0.000
148	B	148	GLY	0	0.001	0.012	34.821	-0.258	-0.258	0.000	0.000	0.000	0.000
149	B	149	PHE	0	-0.024	-0.017	30.768	-0.273	-0.273	0.000	0.000	0.000	0.000
150	B	150	LYS	1	0.927	0.944	33.316	9.144	9.144	0.000	0.000	0.000	0.000
151	B	151	ALA	0	0.007	0.009	33.854	0.130	0.130	0.000	0.000	0.000	0.000
152	B	152	LEU	0	0.017	0.015	34.781	-0.201	-0.201	0.000	0.000	0.000	0.000
153	B	153	VAL	0	-0.029	-0.015	31.336	0.031	0.031	0.000	0.000	0.000	0.000
154	B	154	ILE	0	0.017	0.005	34.636	-0.002	-0.002	0.000	0.000	0.000	0.000
155	B	155	THR	0	-0.059	-0.031	32.981	-0.196	-0.196	0.000	0.000	0.000	0.000
156	B	156	ILE	0	0.025	-0.004	35.363	0.147	0.147	0.000	0.000	0.000	0.000
157	B	157	ASP	-1	-0.781	-0.871	33.457	-9.504	-9.504	0.000	0.000	0.000	0.000
158	B	158	THR	0	-0.072	-0.050	34.303	-0.200	-0.200	0.000	0.000	0.000	0.000
159	B	159	PRO	0	0.030	0.025	36.672	0.043	0.043	0.000	0.000	0.000	0.000
160	B	160	VAL	0	0.005	-0.011	39.027	0.191	0.191	0.000	0.000	0.000	0.000
161	B	161	LEU	0	-0.013	-0.003	33.206	-0.184	-0.184	0.000	0.000	0.000	0.000
162	B	162	GLY	0	0.030	0.020	33.738	0.204	0.204	0.000	0.000	0.000	0.000
163	B	163	ASN	0	-0.027	-0.002	34.197	-0.027	-0.027	0.000	0.000	0.000	0.000
164	B	164	ARG	1	0.944	0.990	28.660	10.430	10.430	0.000	0.000	0.000	0.000
165	B	165	ARG	1	0.872	0.917	31.226	9.570	9.570	0.000	0.000	0.000	0.000
166	B	166	ARG	1	0.911	0.959	25.076	12.767	12.767	0.000	0.000	0.000	0.000
167	B	167	ASP	-1	-0.791	-0.902	27.774	-11.403	-11.403	0.000	0.000	0.000	0.000
168	B	168	LYS	1	0.888	0.945	30.136	8.766	8.766	0.000	0.000	0.000	0.000
169	B	169	ARG	1	0.941	0.965	30.291	10.225	10.225	0.000	0.000	0.000	0.000
170	B	170	ASN	0	-0.033	-0.027	27.235	0.260	0.260	0.000	0.000	0.000	0.000
171	B	171	GLN	0	-0.042	-0.024	31.493	0.142	0.142	0.000	0.000	0.000	0.000
172	B	172	LEU	0	-0.038	-0.012	34.070	0.211	0.211	0.000	0.000	0.000	0.000
173	B	173	ASN	0	-0.017	-0.003	32.646	0.436	0.436	0.000	0.000	0.000	0.000
174	B	174	LEU	0	-0.052	-0.018	29.534	-0.015	-0.015	0.000	0.000	0.000	0.000
175	B	175	GLU	-1	-0.840	-0.908	34.095	-8.075	-8.075	0.000	0.000	0.000	0.000
176	B	176	ALA	0	-0.014	-0.027	33.778	-0.316	-0.316	0.000	0.000	0.000	0.000
177	B	177	ASN	0	-0.015	-0.008	33.007	-0.429	-0.429	0.000	0.000	0.000	0.000
178	B	178	ILE	0	0.077	0.030	30.373	-0.213	-0.213	0.000	0.000	0.000	0.000
179	B	179	LEU	0	-0.055	-0.026	28.206	-0.389	-0.389	0.000	0.000	0.000	0.000
180	B	180	LYS	1	0.896	0.927	28.167	8.881	8.881	0.000	0.000	0.000	0.000
181	B	181	ALA	0	-0.021	0.026	29.365	0.054	0.054	0.000	0.000	0.000	0.000
182	B	182	ALA	0	0.001	-0.010	25.778	-0.259	-0.259	0.000	0.000	0.000	0.000
183	B	183	NME	0	-0.016	0.017	25.291	-0.475	-0.475	0.000	0.000	0.000	0.000
184	B	197	ACE	0	-0.029	-0.032	36.083	-0.060	-0.060	0.000	0.000	0.000	0.000
185	B	198	LEU	0	0.027	0.009	37.086	0.118	0.118	0.000	0.000	0.000	0.000
186	B	199	PHE	0	-0.013	0.005	35.063	-0.053	-0.053	0.000	0.000	0.000	0.000
187	B	200	PRO	0	-0.022	-0.013	38.023	0.200	0.200	0.000	0.000	0.000	0.000
188	B	201	LYS	1	0.977	1.003	40.747	6.983	6.983	0.000	0.000	0.000	0.000
189	B	202	ALA	0	0.015	0.009	41.370	0.187	0.187	0.000	0.000	0.000	0.000
190	B	203	SER	0	-0.012	-0.020	43.308	0.090	0.090	0.000	0.000	0.000	0.000
191	B	204	PHE	0	-0.031	-0.008	42.867	0.093	0.093	0.000	0.000	0.000	0.000
192	B	205	CYS	0	-0.035	-0.009	44.908	-0.042	-0.042	0.000	0.000	0.000	0.000
193	B	206	TRP	0	0.057	0.009	42.409	0.001	0.001	0.000	0.000	0.000	0.000
194	B	207	ASN	0	0.031	0.011	47.325	0.026	0.026	0.000	0.000	0.000	0.000
195	B	208	ASP	-1	-0.817	-0.907	46.799	-6.588	-6.588	0.000	0.000	0.000	0.000
196	B	209	LEU	0	-0.013	-0.011	42.259	-0.081	-0.081	0.000	0.000	0.000	0.000
197	B	210	SER	0	0.040	0.027	46.160	-0.032	-0.032	0.000	0.000	0.000	0.000
198	B	211	LEU	0	-0.021	0.009	49.117	0.049	0.049	0.000	0.000	0.000	0.000
199	B	212	LEU	0	0.009	0.000	41.491	-0.007	-0.007	0.000	0.000	0.000	0.000
200	B	213	GLN	0	-0.038	-0.039	44.413	0.058	0.058	0.000	0.000	0.000	0.000
201	B	214	SER	0	-0.088	-0.041	46.379	0.069	0.069	0.000	0.000	0.000	0.000
202	B	215	ILE	0	-0.065	-0.037	45.131	0.068	0.068	0.000	0.000	0.000	0.000
203	B	216	THR	0	-0.062	-0.020	42.272	-0.142	-0.142	0.000	0.000	0.000	0.000
204	B	217	ARG	1	0.949	0.971	40.745	7.535	7.535	0.000	0.000	0.000	0.000
205	B	218	LEU	0	-0.087	-0.034	37.452	-0.067	-0.067	0.000	0.000	0.000	0.000
206	B	219	PRO	0	0.019	0.024	37.162	0.092	0.092	0.000	0.000	0.000	0.000
207	B	220	ILE	0	0.035	0.010	38.194	-0.202	-0.202	0.000	0.000	0.000	0.000
208	B	221	ILE	0	-0.023	-0.002	33.050	-0.002	-0.002	0.000	0.000	0.000	0.000
209	B	222	LEU	0	0.005	0.001	36.103	-0.069	-0.069	0.000	0.000	0.000	0.000
210	B	223	LYS	1	0.914	0.958	28.649	10.602	10.602	0.000	0.000	0.000	0.000
211	B	224	GLY	0	0.028	0.004	33.563	0.125	0.125	0.000	0.000	0.000	0.000
212	B	225	ILE	0	-0.007	0.013	34.448	0.110	0.110	0.000	0.000	0.000	0.000
213	B	226	LEU	0	-0.013	-0.027	33.147	-0.299	-0.299	0.000	0.000	0.000	0.000
214	B	227	THR	0	0.051	0.036	36.713	-0.037	-0.037	0.000	0.000	0.000	0.000
215	B	228	LYS	1	0.946	0.963	40.120	7.254	7.254	0.000	0.000	0.000	0.000
216	B	229	GLU	-1	-0.866	-0.946	42.202	-7.146	-7.146	0.000	0.000	0.000	0.000
217	B	230	ASP	-1	-0.862	-0.935	41.152	-7.499	-7.499	0.000	0.000	0.000	0.000
218	B	231	ALA	0	-0.018	-0.013	40.036	-0.015	-0.015	0.000	0.000	0.000	0.000
219	B	232	GLU	-1	-0.932	-0.980	41.580	-6.853	-6.853	0.000	0.000	0.000	0.000
220	B	233	LEU	0	-0.053	-0.016	45.099	0.155	0.155	0.000	0.000	0.000	0.000
221	B	234	ALA	0	0.045	0.018	41.188	0.064	0.064	0.000	0.000	0.000	0.000
222	B	235	MET	0	-0.085	-0.023	42.814	0.040	0.040	0.000	0.000	0.000	0.000
223	B	236	LYS	1	0.931	0.955	44.801	6.580	6.580	0.000	0.000	0.000	0.000
224	B	237	HIS	0	-0.026	-0.010	45.672	0.207	0.207	0.000	0.000	0.000	0.000
225	B	238	ASN	0	-0.056	-0.014	45.697	-0.030	-0.030	0.000	0.000	0.000	0.000
226	B	239	VAL	0	0.003	0.017	40.262	-0.032	-0.032	0.000	0.000	0.000	0.000
227	B	240	GLN	0	0.039	-0.005	38.727	-0.027	-0.027	0.000	0.000	0.000	0.000
228	B	241	GLY	0	0.015	0.015	35.905	-0.125	-0.125	0.000	0.000	0.000	0.000
229	B	242	ILE	0	-0.014	0.006	34.918	0.118	0.118	0.000	0.000	0.000	0.000
230	B	243	VAL	0	-0.037	-0.006	29.311	-0.210	-0.210	0.000	0.000	0.000	0.000
231	B	244	VAL	0	0.026	0.001	31.560	0.112	0.112	0.000	0.000	0.000	0.000
232	B	245	SER	0	-0.046	-0.063	28.825	-0.386	-0.386	0.000	0.000	0.000	0.000
233	B	246	ASN	0	0.061	0.026	29.185	-0.020	-0.020	0.000	0.000	0.000	0.000
234	B	247	HIS	0	-0.076	-0.053	29.043	-0.346	-0.346	0.000	0.000	0.000	0.000
235	B	248	GLY	0	-0.046	-0.028	25.972	-0.242	-0.242	0.000	0.000	0.000	0.000
236	B	249	GLY	0	0.075	0.037	26.352	-0.388	-0.388	0.000	0.000	0.000	0.000
237	B	250	ARG	1	0.767	0.904	24.732	12.358	12.358	0.000	0.000	0.000	0.000
238	B	251	GLN	0	0.027	0.003	29.708	-0.044	-0.044	0.000	0.000	0.000	0.000
239	B	252	LEU	0	0.009	0.012	33.363	0.046	0.046	0.000	0.000	0.000	0.000
240	B	253	ASP	-1	-0.758	-0.883	31.509	-10.421	-10.421	0.000	0.000	0.000	0.000
241	B	254	GLU	-1	-0.949	-0.979	33.064	-8.608	-8.608	0.000	0.000	0.000	0.000
242	B	255	VAL	0	-0.026	0.012	33.163	0.257	0.257	0.000	0.000	0.000	0.000
243	B	256	SER	0	0.016	-0.010	33.398	-0.219	-0.219	0.000	0.000	0.000	0.000
244	B	257	ALA	0	0.053	0.034	28.909	-0.183	-0.183	0.000	0.000	0.000	0.000
245	B	258	SER	0	-0.027	-0.040	27.415	0.258	0.258	0.000	0.000	0.000	0.000
246	B	259	ILE	0	-0.048	-0.015	27.036	0.240	0.240	0.000	0.000	0.000	0.000
247	B	260	ASP	-1	-0.854	-0.939	29.189	-10.110	-10.110	0.000	0.000	0.000	0.000
248	B	261	ALA	0	0.005	-0.001	32.366	0.281	0.281	0.000	0.000	0.000	0.000
249	B	262	LEU	0	-0.029	-0.008	29.694	0.240	0.240	0.000	0.000	0.000	0.000
250	B	263	ARG	1	0.966	0.987	31.401	9.826	9.826	0.000	0.000	0.000	0.000
251	B	264	GLU	-1	-0.858	-0.925	35.641	-7.855	-7.855	0.000	0.000	0.000	0.000
252	B	265	VAL	0	0.007	0.008	35.987	0.226	0.226	0.000	0.000	0.000	0.000
253	B	266	VAL	0	-0.011	-0.002	34.115	0.202	0.202	0.000	0.000	0.000	0.000
254	B	267	ALA	0	-0.040	-0.025	37.374	0.195	0.195	0.000	0.000	0.000	0.000
255	B	268	ALA	0	-0.032	-0.017	40.581	0.217	0.217	0.000	0.000	0.000	0.000
256	B	269	VAL	0	-0.015	-0.019	38.986	0.178	0.178	0.000	0.000	0.000	0.000
257	B	270	LYS	1	0.914	0.962	41.091	7.019	7.019	0.000	0.000	0.000	0.000
258	B	271	GLY	0	0.021	0.008	39.058	0.108	0.108	0.000	0.000	0.000	0.000
259	B	272	LYS	1	0.890	0.981	40.135	7.040	7.040	0.000	0.000	0.000	0.000
260	B	273	ILE	0	-0.024	-0.015	38.723	0.072	0.072	0.000	0.000	0.000	0.000
261	B	274	GLU	-1	-0.813	-0.883	33.704	-9.352	-9.352	0.000	0.000	0.000	0.000
262	B	275	VAL	0	0.022	0.020	33.046	0.048	0.048	0.000	0.000	0.000	0.000
263	B	276	TYR	0	-0.009	-0.037	28.844	-0.192	-0.192	0.000	0.000	0.000	0.000
264	B	277	MET	0	-0.032	0.010	25.940	0.011	0.011	0.000	0.000	0.000	0.000
265	B	278	ASP	-1	-0.749	-0.837	24.830	-12.134	-12.134	0.000	0.000	0.000	0.000
266	B	279	GLY	0	0.045	0.024	24.156	0.345	0.345	0.000	0.000	0.000	0.000
267	B	280	GLY	0	-0.028	-0.025	21.712	0.099	0.099	0.000	0.000	0.000	0.000
268	B	281	VAL	0	0.027	0.022	18.990	-0.420	-0.420	0.000	0.000	0.000	0.000
269	B	282	ARG	1	0.833	0.901	15.729	16.354	16.354	0.000	0.000	0.000	0.000
270	B	283	THR	0	-0.054	-0.028	14.528	-1.215	-1.215	0.000	0.000	0.000	0.000
271	B	284	GLY	0	0.100	0.032	15.750	1.107	1.107	0.000	0.000	0.000	0.000
272	B	285	THR	0	0.005	-0.025	17.638	1.017	1.017	0.000	0.000	0.000	0.000
273	B	286	ASP	-1	-0.737	-0.853	19.366	-15.272	-15.272	0.000	0.000	0.000	0.000
274	B	287	VAL	0	0.019	0.007	19.268	0.725	0.725	0.000	0.000	0.000	0.000
275	B	288	LEU	0	0.019	0.000	21.869	0.582	0.582	0.000	0.000	0.000	0.000
276	B	289	LYS	1	0.869	0.939	23.123	13.619	13.619	0.000	0.000	0.000	0.000
277	B	290	ALA	0	0.026	0.011	25.255	0.501	0.501	0.000	0.000	0.000	0.000
278	B	291	LEU	0	-0.022	-0.003	24.427	0.406	0.406	0.000	0.000	0.000	0.000
279	B	292	ALA	0	-0.007	0.001	27.884	0.407	0.407	0.000	0.000	0.000	0.000
280	B	293	LEU	0	-0.098	-0.062	29.564	0.432	0.432	0.000	0.000	0.000	0.000
281	B	294	GLY	0	0.016	0.008	31.444	0.291	0.291	0.000	0.000	0.000	0.000
282	B	295	ALA	0	-0.041	-0.004	28.609	0.161	0.161	0.000	0.000	0.000	0.000
283	B	296	ARG	1	0.868	0.925	29.926	9.363	9.363	0.000	0.000	0.000	0.000
284	B	297	CYS	0	-0.006	-0.018	25.823	-0.113	-0.113	0.000	0.000	0.000	0.000
285	B	298	ILE	0	-0.044	0.004	20.401	0.245	0.245	0.000	0.000	0.000	0.000
286	B	299	PHE	0	-0.005	-0.010	23.322	-0.183	-0.183	0.000	0.000	0.000	0.000
287	B	300	LEU	0	-0.011	-0.015	16.973	-0.161	-0.161	0.000	0.000	0.000	0.000
288	B	301	GLY	0	0.041	0.007	20.928	0.344	0.344	0.000	0.000	0.000	0.000
289	B	302	ARG	1	0.800	0.897	18.477	13.763	13.763	0.000	0.000	0.000	0.000
290	B	303	PRO	0	0.018	0.007	15.010	-0.429	-0.429	0.000	0.000	0.000	0.000
291	B	304	ILE	0	0.055	0.046	14.758	-1.273	-1.273	0.000	0.000	0.000	0.000
292	B	305	LEU	0	0.032	0.015	16.146	-0.444	-0.444	0.000	0.000	0.000	0.000
293	B	306	TRP	0	-0.044	-0.032	12.519	-0.651	-0.651	0.000	0.000	0.000	0.000
294	B	307	GLY	0	0.051	0.023	11.464	-1.641	-1.641	0.000	0.000	0.000	0.000
295	B	308	LEU	0	-0.045	-0.015	12.236	-0.939	-0.939	0.000	0.000	0.000	0.000
296	B	309	ALA	0	0.004	0.003	13.805	-0.171	-0.171	0.000	0.000	0.000	0.000
297	B	310	CYS	0	-0.151	-0.046	8.473	-1.551	-1.551	0.000	0.000	0.000	0.000
298	B	311	LYS	1	0.817	0.876	4.767	39.535	39.590	-0.001	-0.002	-0.051	0.000
299	B	312	GLY	0	0.055	0.035	11.202	0.675	0.675	0.000	0.000	0.000	0.000
300	B	313	GLU	-1	-0.889	-0.967	14.371	-16.419	-16.419	0.000	0.000	0.000	0.000
301	B	314	ASP	-1	-0.835	-0.919	11.480	-21.191	-21.191	0.000	0.000	0.000	0.000
302	B	315	GLY	0	-0.052	-0.017	10.363	-1.809	-1.809	0.000	0.000	0.000	0.000
303	B	316	VAL	0	-0.050	-0.032	11.384	-0.527	-0.527	0.000	0.000	0.000	0.000
304	B	317	LYS	1	0.906	0.951	13.453	18.403	18.403	0.000	0.000	0.000	0.000
305	B	318	GLU	-1	-0.773	-0.861	5.478	-40.945	-40.945	0.000	0.000	0.000	0.000
306	B	319	VAL	0	-0.050	-0.024	10.398	-0.345	-0.345	0.000	0.000	0.000	0.000
307	B	320	LEU	0	-0.006	-0.009	11.884	0.611	0.611	0.000	0.000	0.000	0.000
308	B	321	ASP	-1	-0.802	-0.888	11.492	-19.369	-19.369	0.000	0.000	0.000	0.000
309	B	322	ILE	0	-0.051	-0.018	6.777	0.450	0.450	0.000	0.000	0.000	0.000
310	B	323	LEU	0	-0.043	-0.021	11.026	0.841	0.841	0.000	0.000	0.000	0.000
311	B	324	THR	0	0.037	0.009	14.298	1.325	1.325	0.000	0.000	0.000	0.000
312	B	325	ALA	0	0.002	0.004	12.299	0.853	0.853	0.000	0.000	0.000	0.000
313	B	326	GLU	-1	-0.920	-0.947	11.730	-22.627	-22.627	0.000	0.000	0.000	0.000
314	B	327	LEU	0	0.007	-0.001	14.991	0.822	0.822	0.000	0.000	0.000	0.000
315	B	328	HIS	0	0.053	0.028	17.356	0.185	0.185	0.000	0.000	0.000	0.000
316	B	329	ARG	1	0.977	1.006	11.839	22.086	22.086	0.000	0.000	0.000	0.000
317	B	330	CYS	0	-0.052	-0.021	18.019	0.562	0.562	0.000	0.000	0.000	0.000
318	B	331	MET	0	-0.011	0.038	20.114	0.478	0.478	0.000	0.000	0.000	0.000
319	B	332	THR	0	0.031	0.005	20.830	0.678	0.678	0.000	0.000	0.000	0.000
320	B	333	LEU	0	-0.081	-0.047	18.417	0.451	0.451	0.000	0.000	0.000	0.000
321	B	334	SER	0	-0.085	-0.066	22.724	0.635	0.635	0.000	0.000	0.000	0.000
322	B	335	GLY	0	0.048	0.033	25.414	0.479	0.479	0.000	0.000	0.000	0.000
323	B	336	CYS	0	-0.051	-0.018	26.221	0.537	0.537	0.000	0.000	0.000	0.000
324	B	337	GLN	0	0.024	-0.025	26.143	-0.256	-0.256	0.000	0.000	0.000	0.000
325	B	338	SER	0	0.047	0.021	27.167	-0.193	-0.193	0.000	0.000	0.000	0.000
326	B	339	VAL	0	0.071	0.009	25.708	0.026	0.026	0.000	0.000	0.000	0.000
327	B	340	ALA	0	-0.037	-0.010	28.138	0.100	0.100	0.000	0.000	0.000	0.000
328	B	341	GLU	-1	-0.917	-0.951	30.062	-9.594	-9.594	0.000	0.000	0.000	0.000
329	B	342	ILE	0	-0.039	-0.009	25.566	-0.094	-0.094	0.000	0.000	0.000	0.000
330	B	343	SER	0	0.044	0.025	29.710	0.096	0.096	0.000	0.000	0.000	0.000
331	B	344	PRO	0	0.062	0.005	31.720	-0.257	-0.257	0.000	0.000	0.000	0.000
332	B	345	ASP	-1	-0.904	-0.929	33.725	-8.634	-8.634	0.000	0.000	0.000	0.000
333	B	346	LEU	0	-0.082	-0.049	27.261	-0.117	-0.117	0.000	0.000	0.000	0.000
334	B	347	ILE	0	-0.044	-0.020	28.584	-0.444	-0.444	0.000	0.000	0.000	0.000
335	B	348	GLN	0	-0.027	-0.012	30.852	0.192	0.192	0.000	0.000	0.000	0.000
336	B	349	PHE	0	-0.016	-0.009	32.792	-0.077	-0.077	0.000	0.000	0.000	0.000
337	B	0	NME	0	0.012	0.012	35.945	0.033	0.033	0.000	0.000	0.000	0.000
338	B	401	FMN	-3	-2.880	-2.936	106.769	-8.700	-8.700	0.000	0.000	0.000	0.000
339	B	402	HO6	-1	-0.998	-0.998	106.686	-2.944	-2.944	0.000	0.000	0.000	0.000
340	B	503	HOH	0	-0.061	-0.030	115.381	0.012	0.012	0.000	0.000	0.000	0.000
341	B	509	HOH	0	-0.061	-0.036	114.374	0.005	0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:1:PRO)