FMO DATABASE

FMODB ID: L7759

Calculation Name: 6W63-AB-Docking457-pose2

Preferred Name:

Target Type:

Ligand Name: n-(4-tert-butylphenyl)-n-[(1r)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-1h-imidazole-4-carboxamide

ligand 3-letter code: X77

PDB ID: 6W63

Chain ID: AB

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: Docking

Registration Date: 2024-01-29

Reference: Handa, Y.; Okuwaki, K.; Kawashima, Y.; Hatada, R.; Mochizuki, Y.; Komeiji, Y.; Tanaka, S.; Furuishi, T.; Yonemochi, E.; Honma, T.; Fukuzawa, K. Prediction of Binding Pose and Affinity of SARS-CoV-2 Main Protease and Repositioned Drugs by Combining Docking, Molecular Dynamics, and Fragment Molecular Orbital Calculations. J. Phys. Chem. B 2024, 128, 10, 2249-2265

DOI: 10.1021/acs.jpcb.3c05564

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll(Heavy atoms were optimized with constraints.)
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Manual
Number of fragment	309
LigandResidueName	1UN
LigandFragmentNumber	306
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4396504.157537
FMO2-HF: Nuclear repulsion	4272791.520536
FMO2-HF: Total energy	-123712.637001
FMO2-MP2: Total energy	-124060.810473

3D Structure

Snapshot

Ligand structure

1UN

Ligand Interaction

Ligand binding energy (frag 306-309 : frag 1-305)

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.
-147.0461	-135.0549	118.0557	-24.4182	-105.6287	0.0806

Interactive mode: IFIE and PIEDA for fragment #306(B:201:1UN)

Summations of interaction energy for fragment #306(B:201:1UN)

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.
-67.516	-77.722	16.612	10.089	-16.497	-0.06

Interaction energy analysis for fragmet #306(B:201:1UN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.759 / q_NPA : 0.827

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].
24	A	24	THR	0	0.018	-0.004	4.301	1.830	1.930	-0.002	-0.009	-0.089	0.000
25	A	25	THR	0	-0.020	0.012	2.151	-7.526	-5.706	3.444	-1.449	-3.816	-0.016
26	A	26	THR	0	-0.003	-0.008	2.886	4.507	5.101	0.046	-0.139	-0.502	-0.001
27	A	27	LEU	0	-0.058	-0.031	3.499	-9.270	-7.669	0.046	-0.544	-1.102	-0.003
28	A	28	ASN	0	-0.033	-0.009	5.253	6.032	6.020	-0.002	-0.004	0.018	0.000
41	A	41	HIS	0	-0.029	-0.027	2.394	-7.724	-6.005	2.063	-1.513	-2.270	-0.012
42	A	42	VAL	0	-0.021	-0.004	4.490	-4.579	-4.345	-0.002	-0.019	-0.212	0.000
49	A	49	MET	0	-0.039	-0.032	4.420	-4.207	-3.792	0.014	-0.104	-0.324	0.000
142	A	142	ASN	0	0.044	0.011	2.692	-10.389	-9.472	0.260	-0.401	-0.775	-0.001
143	A	143	GLY	0	0.021	0.007	2.191	3.677	4.700	1.592	-0.728	-1.888	-0.005
144	A	144	SER	0	-0.018	-0.011	3.561	3.269	3.463	0.019	0.063	-0.276	0.000
145	A	145	CYS	0	-0.123	-0.032	2.723	-1.132	-3.783	9.407	-3.782	-2.974	-0.007
146	A	146	GLY	0	0.078	0.021	5.005	1.143	1.182	-0.002	-0.011	-0.026	0.000
165	A	165	MET	0	-0.033	-0.010	3.372	-13.796	-12.654	0.048	-0.424	-0.767	-0.002
166	A	166	GLU	-1	-0.852	-0.917	4.364	-26.529	-26.413	-0.002	-0.024	-0.090	0.000
309	B	201	1UN	0	-0.254	-0.257	2.505	23.820	6.363	-0.317	19.177	-1.404	-0.013
1	A	1	SER	1	0.837	0.911	39.246	7.861	7.861	0.000	0.000	0.000	0.000
2	A	2	GLY	0	0.059	0.030	36.264	-0.061	-0.061	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.011	0.000	30.500	0.036	0.036	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.949	0.966	28.719	10.045	10.045	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.933	0.975	22.538	12.540	12.540	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.029	-0.001	25.617	-0.132	-0.132	0.000	0.000	0.000	0.000
7	A	7	ALA	0	-0.005	-0.001	21.772	-0.114	-0.114	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.016	-0.012	23.163	0.510	0.510	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.017	0.002	23.195	-0.427	-0.427	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.012	-0.030	19.946	-0.008	-0.008	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.019	0.023	21.311	-0.367	-0.367	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.928	0.954	23.138	10.604	10.604	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.043	0.023	17.213	-0.130	-0.130	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.842	-0.902	18.376	-14.369	-14.369	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.078	-0.024	18.791	-0.332	-0.332	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.039	-0.017	18.698	0.442	0.442	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.044	-0.002	12.395	-0.494	-0.494	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.008	-0.003	13.168	0.794	0.794	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.003	0.004	8.917	-0.725	-0.725	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.010	-0.016	9.065	1.792	1.792	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.041	0.013	7.464	-3.900	-3.900	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.012	0.011	7.393	3.102	3.102	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.002	0.002	7.111	-2.480	-2.480	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.003	-0.008	8.659	-1.550	-1.550	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.007	0.009	11.649	0.818	0.818	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.030	-0.019	14.979	0.105	0.105	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.001	-0.001	18.081	0.469	0.469	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.792	-0.902	21.130	-12.032	-12.032	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.888	-0.919	22.712	-12.432	-12.432	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.007	-0.001	18.022	-0.232	-0.232	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.003	-0.002	13.554	-0.118	-0.118	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.020	0.010	14.079	-0.283	-0.283	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.013	-0.005	8.854	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.035	0.024	5.772	1.516	1.516	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.857	0.900	7.526	22.927	22.927	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.040	-0.030	5.553	1.712	1.712	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.082	-0.020	4.905	4.157	4.157	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.031	-0.046	5.522	-1.988	-1.988	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.026	-0.032	4.969	-2.326	-2.326	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.888	-0.934	6.036	-23.088	-23.088	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.850	-0.895	7.740	-24.874	-24.874	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.051	0.032	7.599	-0.112	-0.112	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.078	-0.049	11.154	1.044	1.044	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.020	0.042	8.647	1.745	1.745	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.025	0.009	11.585	0.857	0.857	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.037	-0.018	7.743	-0.816	-0.816	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.868	-0.951	13.090	-18.200	-18.200	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.857	-0.900	16.603	-16.192	-16.192	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.010	-0.004	10.153	0.412	0.412	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.051	-0.036	13.526	0.067	0.067	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.007	0.007	15.052	0.656	0.656	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.816	0.891	14.989	17.993	17.993	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.871	0.959	10.302	23.268	23.268	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.005	-0.023	16.225	0.889	0.889	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.025	0.004	16.734	-1.249	-1.249	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.015	0.011	17.084	-0.695	-0.695	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.015	0.014	13.574	0.231	0.231	0.000	0.000	0.000	0.000
66	A	66	PHE	0	-0.009	-0.005	10.942	-1.504	-1.504	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.008	0.012	11.876	1.355	1.355	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.027	0.004	12.001	-1.525	-1.525	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.016	-0.007	13.090	0.503	0.503	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.073	0.040	14.879	-0.927	-0.927	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.019	0.007	16.765	0.917	0.917	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.050	-0.039	16.717	-0.195	-0.195	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.005	0.013	19.006	0.283	0.283	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.004	0.003	17.595	-0.384	-0.384	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.002	0.006	17.766	0.693	0.693	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.930	0.971	18.378	11.399	11.399	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.017	0.011	15.963	0.264	0.264	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.051	-0.038	19.432	0.355	0.355	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.002	-0.001	20.493	0.599	0.599	0.000	0.000	0.000	0.000
80	A	80	HIS	1	0.872	0.925	16.232	15.606	15.606	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.038	-0.003	17.252	0.690	0.690	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.014	0.024	13.937	-1.763	-1.763	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.010	0.021	15.582	1.077	1.077	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.018	-0.003	15.242	-0.512	-0.512	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.036	-0.023	9.958	0.164	0.164	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.012	-0.004	10.093	-2.765	-2.765	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.023	-0.014	10.282	1.292	1.292	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.897	0.947	12.986	15.023	15.023	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.005	-0.016	12.566	0.637	0.637	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.885	0.949	16.862	12.369	12.369	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.007	-0.022	18.544	-0.192	-0.192	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.881	-0.953	21.371	-11.815	-11.815	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.019	-0.002	23.491	0.648	0.648	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.009	-0.011	23.213	-0.554	-0.554	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.017	-0.017	20.917	0.767	0.767	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.003	0.004	23.751	0.272	0.272	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.894	0.939	23.618	12.373	12.373	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.013	0.016	23.682	-0.518	-0.518	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.031	-0.002	23.412	0.516	0.516	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.900	0.934	26.093	9.427	9.427	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.044	-0.030	22.475	-0.350	-0.350	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.940	0.966	24.481	11.557	11.557	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.010	0.011	19.281	-0.502	-0.502	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.021	-0.018	21.262	0.642	0.642	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.835	0.887	16.912	15.184	15.184	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.043	-0.018	18.462	0.698	0.698	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.014	-0.005	21.409	-0.141	-0.141	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.034	-0.001	21.468	-0.181	-0.181	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.031	0.021	22.355	0.566	0.566	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.038	-0.016	22.990	0.530	0.530	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.026	-0.033	21.525	-0.638	-0.638	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.021	-0.003	15.049	0.072	0.072	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.021	0.008	19.597	0.025	0.025	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.008	0.000	13.110	-0.457	-0.457	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.013	0.014	15.259	0.696	0.696	0.000	0.000	0.000	0.000
116	A	116	ALA	0	-0.001	0.005	11.468	-1.204	-1.204	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.021	0.007	10.390	2.007	2.007	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.030	0.005	6.702	-3.252	-3.252	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.015	-0.006	7.344	0.453	0.453	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.049	0.024	9.286	1.606	1.606	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.064	-0.022	11.782	1.940	1.940	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.010	-0.025	13.184	-1.200	-1.200	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.050	-0.012	13.063	0.080	0.080	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.021	0.004	15.182	0.905	0.905	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.014	-0.007	16.013	-0.830	-0.830	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.006	0.003	12.389	0.748	0.748	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.065	0.040	18.633	-0.747	-0.747	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.024	0.001	16.235	-0.568	-0.568	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.050	0.014	18.730	0.688	0.688	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.061	0.004	15.515	-1.036	-1.036	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.710	0.804	17.828	14.413	14.413	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.045	0.026	19.835	-0.370	-0.370	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.036	0.007	17.973	-0.346	-0.346	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.037	-0.036	16.724	-0.704	-0.704	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.041	-0.022	13.736	-1.160	-1.160	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.010	0.000	12.262	1.173	1.173	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.943	0.974	13.273	13.382	13.382	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.048	0.029	12.691	1.008	1.008	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.014	-0.010	12.833	0.330	0.330	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.051	-0.038	7.578	0.268	0.268	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.082	0.057	7.206	-0.781	-0.781	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.022	0.003	8.292	3.439	3.439	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.001	-0.004	10.392	-0.648	-0.648	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.027	-0.026	13.574	0.403	0.403	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.027	-0.029	16.156	0.271	0.271	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.011	-0.005	19.800	0.358	0.358	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.045	-0.018	23.379	-0.159	-0.159	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.879	-0.930	26.287	-10.665	-10.665	0.000	0.000	0.000	0.000
154	A	154	TYR	0	-0.006	-0.015	29.659	0.094	0.094	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.792	-0.895	30.714	-9.623	-9.623	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.073	-0.026	27.245	-0.256	-0.256	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.004	0.005	21.735	-0.023	-0.023	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.018	-0.003	23.541	-0.014	-0.014	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.031	-0.001	17.970	-0.373	-0.373	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.014	0.008	17.714	0.431	0.431	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.023	0.019	9.582	-0.038	-0.038	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.031	0.037	9.710	-0.068	-0.068	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.020	0.002	5.942	1.140	1.140	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.012	-0.005	5.581	-5.102	-5.102	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.010	0.007	6.561	-1.637	-1.637	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.047	0.012	9.541	0.434	0.434	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.054	-0.033	11.708	0.537	0.537	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.024	0.025	11.056	1.356	1.356	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.049	-0.007	11.983	0.566	0.566	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.038	-0.039	7.683	-1.059	-1.059	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.049	0.016	8.284	2.575	2.575	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.033	-0.002	8.035	-3.614	-3.614	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.022	0.011	10.112	0.953	0.953	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.720	-0.844	12.753	-16.662	-16.662	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.014	-0.017	14.603	-1.126	-1.126	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.934	-0.950	16.341	-13.606	-13.606	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.002	-0.003	13.220	0.023	0.023	0.000	0.000	0.000	0.000
180	A	180	ASN	0	0.007	-0.002	13.635	-0.937	-0.937	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.055	0.012	7.798	-0.188	-0.188	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.047	-0.017	13.710	2.003	2.003	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.047	0.012	14.500	-0.881	-0.881	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.053	-0.028	16.090	-0.223	-0.223	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.018	-0.004	11.245	-0.196	-0.196	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.002	-0.011	11.104	0.569	0.569	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.745	-0.847	6.702	-30.046	-30.046	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.956	0.969	7.774	22.085	22.085	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.034	-0.016	7.146	1.359	1.359	0.000	0.000	0.000	0.000
190	A	190	THR	0	0.024	0.002	9.044	3.026	3.026	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.003	0.007	11.999	-1.199	-1.199	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.028	0.006	9.478	2.671	2.671	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.001	-0.002	13.343	-1.254	-1.254	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.010	0.007	15.421	0.444	0.444	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.023	0.014	16.817	0.555	0.555	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.009	-0.014	20.069	-0.564	-0.564	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.794	-0.889	20.569	-13.879	-13.879	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.022	-0.011	22.406	0.537	0.537	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.025	-0.008	24.719	-0.408	-0.408	0.000	0.000	0.000	0.000
200	A	200	ILE	0	0.001	0.008	23.144	0.325	0.325	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.007	-0.022	27.650	0.108	0.108	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.029	0.007	30.057	0.228	0.228	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.002	-0.009	25.952	0.486	0.486	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.008	0.013	29.859	0.164	0.164	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.014	-0.015	31.705	0.241	0.241	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.020	0.019	31.913	0.250	0.250	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.003	-0.006	31.110	0.223	0.223	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.011	0.007	33.231	0.174	0.174	0.000	0.000	0.000	0.000
209	A	209	TYR	0	0.006	-0.025	36.614	0.181	0.181	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.017	0.013	34.567	0.180	0.180	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.009	-0.011	36.580	0.139	0.139	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.011	0.001	38.033	0.195	0.195	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.030	-0.008	38.549	0.185	0.185	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.045	-0.029	36.958	0.198	0.198	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.026	-0.001	40.537	0.065	0.065	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.907	-0.958	39.045	-7.706	-7.706	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.985	0.970	41.370	6.591	6.591	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.060	-0.031	39.396	0.208	0.208	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.017	0.008	39.712	0.105	0.105	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.014	0.003	42.927	-0.035	-0.035	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.035	-0.028	45.086	0.198	0.198	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.937	0.961	47.543	5.985	5.985	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.062	-0.028	48.023	0.166	0.166	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.068	0.014	47.398	-0.102	-0.102	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.074	-0.049	43.347	0.018	0.018	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.000	-0.015	46.204	-0.075	-0.075	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.080	0.027	39.287	-0.081	-0.081	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.000	-0.003	41.511	-0.285	-0.285	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.828	-0.893	42.410	-6.782	-6.782	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.056	-0.028	36.331	-0.064	-0.064	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.038	0.008	37.157	-0.314	-0.314	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.022	0.004	37.914	-0.183	-0.183	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.027	-0.011	39.040	-0.074	-0.074	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.042	0.019	34.945	-0.168	-0.168	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.033	0.015	34.246	-0.204	-0.204	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.906	0.951	34.046	7.597	7.597	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.034	-0.014	33.604	-0.016	-0.016	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.051	-0.031	26.449	-0.174	-0.174	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.012	0.000	29.144	-0.355	-0.355	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.885	-0.936	26.908	-10.996	-10.996	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.024	-0.012	30.678	0.270	0.270	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.008	0.009	33.038	-0.194	-0.194	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.021	-0.016	34.183	0.306	0.306	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.003	-0.026	36.767	0.043	0.043	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.846	-0.918	35.297	-8.366	-8.366	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.003	0.006	30.677	0.190	0.190	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.019	-0.015	35.364	0.003	0.003	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.830	-0.905	38.850	-7.439	-7.439	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.041	-0.017	32.719	0.021	0.021	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.068	-0.032	34.928	-0.071	-0.071	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.020	0.016	37.717	0.147	0.147	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.020	-0.023	38.186	0.169	0.169	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.018	0.014	35.251	0.095	0.095	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.039	-0.028	39.953	0.183	0.183	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.010	-0.011	42.809	0.166	0.166	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.046	-0.016	40.815	0.016	0.016	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.047	-0.047	41.834	0.123	0.123	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.011	0.020	44.850	0.126	0.126	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.017	0.006	43.788	0.109	0.109	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.077	0.068	44.099	-0.183	-0.183	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.061	0.025	39.577	-0.053	-0.053	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.001	-0.006	41.892	-0.105	-0.105	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.801	-0.890	43.892	-6.529	-6.529	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.029	0.003	39.332	-0.015	-0.015	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.066	-0.032	39.862	-0.201	-0.201	0.000	0.000	0.000	0.000
266	A	266	ALA	0	-0.008	0.005	40.914	-0.073	-0.073	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.019	0.014	41.987	0.030	0.030	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.011	0.005	34.971	-0.065	-0.065	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.915	0.955	38.776	6.977	6.977	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.873	-0.921	40.636	-6.825	-6.825	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.020	-0.010	37.659	-0.038	-0.038	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.064	-0.023	34.271	-0.127	-0.127	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.086	-0.036	37.697	0.022	0.022	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.011	-0.006	40.833	0.057	0.057	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.010	0.023	37.971	-0.005	-0.005	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.018	-0.016	34.215	0.201	0.201	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.047	-0.028	39.454	0.127	0.127	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.011	0.005	39.375	0.161	0.161	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.899	0.973	39.787	7.116	7.116	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.013	0.001	36.090	-0.151	-0.151	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.024	-0.008	35.544	0.228	0.228	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.038	-0.017	33.735	-0.263	-0.263	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.033	-0.008	33.389	-0.254	-0.254	0.000	0.000	0.000	0.000
284	A	284	SER	0	0.014	0.015	29.959	-0.211	-0.211	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.027	0.005	32.026	0.309	0.309	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.021	-0.013	27.831	0.087	0.087	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.001	-0.006	31.312	0.083	0.083	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.876	-0.932	26.449	-11.913	-11.913	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.743	-0.845	24.883	-11.840	-11.840	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.864	-0.935	20.769	-14.502	-14.502	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.056	-0.031	24.790	-0.203	-0.203	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.027	0.002	26.159	0.394	0.394	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.061	0.001	28.841	0.141	0.141	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.009	0.015	29.439	0.227	0.227	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.758	-0.828	26.766	-11.349	-11.349	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.006	0.000	29.906	0.104	0.104	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.041	0.019	32.951	0.194	0.194	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.910	0.973	26.212	11.146	11.146	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.008	-0.016	29.778	0.187	0.187	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.093	-0.046	33.257	0.141	0.141	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.061	-0.050	36.312	0.253	0.253	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.016	0.003	35.696	0.159	0.159	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.034	-0.012	33.315	0.053	0.053	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.007	-0.001	32.829	-0.181	-0.181	0.000	0.000	0.000	0.000
305	A	305	PHE	-1	-0.983	-0.990	29.629	-9.766	-9.766	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #306(B:201:1UN)