FMO DATABASE

FMODB ID: MMG8Z

Calculation Name: 7NTV-B-Xray89

Preferred Name:

Target Type:

Ligand Name: 2-acetamido-n-cyclopropyl-5-phenyl-thiophene-3-carboxamide

ligand 3-letter code: US8

PDB ID: 7NTV

Chain ID: B

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-07-04

Reference: T. Ohyama, K. Kamisaka, C. Watanabe, T. Honma et. al., FMO-based interaction energy analysis of SARS-Cov-2 main protease and ligand complexes, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHLSideSolv
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	Waters within average of the temperature factors of receptor.
Procedure	Auto-FMO protocol ver. 1.20200406

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	330
LigandResidueName	US8
LigandFragmentNumber	330
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4362256.043928
FMO2-HF: Nuclear repulsion	4238610.083436
FMO2-HF: Total energy	-123645.960492
FMO2-MP2: Total energy	-123992.996448

3D Structure

Snapshot

Ligand structure

US8

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.
-46.194	-39.283	53.779	-16.017	-44.669	0.075

Interactive mode: IFIE and PIEDA for fragment #330(B:506:US8 )

Summations of interaction energy for fragment #330(B:506:US8 )

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.
-46.194	-39.283	53.779	-16.017	-44.669	-0.075

Interaction energy analysis for fragmet #330(B:506:US8 )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.075 / q_NPA : -0.030

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].
1	B	1	SER	0	0.034	0.013	37.181	0.002	0.002	0.000	0.000	0.000	0.000
2	B	2	GLY	0	-0.064	-0.028	33.954	-0.003	-0.003	0.000	0.000	0.000	0.000
3	B	3	PHE	0	0.052	0.008	29.068	-0.006	-0.006	0.000	0.000	0.000	0.000
4	B	4	ARG	1	0.929	0.963	26.437	-0.177	-0.177	0.000	0.000	0.000	0.000
5	B	5	LYS	1	0.881	0.938	20.659	-0.389	-0.389	0.000	0.000	0.000	0.000
6	B	6	MET	0	-0.039	-0.005	23.564	-0.009	-0.009	0.000	0.000	0.000	0.000
7	B	7	ALA	0	0.037	0.031	19.809	0.013	0.013	0.000	0.000	0.000	0.000
8	B	8	PHE	0	0.006	-0.015	21.338	-0.022	-0.022	0.000	0.000	0.000	0.000
9	B	9	PRO	0	0.008	-0.007	21.515	-0.015	-0.015	0.000	0.000	0.000	0.000
10	B	10	SER	0	0.027	-0.006	18.687	0.007	0.007	0.000	0.000	0.000	0.000
11	B	11	GLY	0	0.023	0.026	20.079	-0.048	-0.048	0.000	0.000	0.000	0.000
12	B	12	LYS	1	0.903	0.943	21.946	0.139	0.139	0.000	0.000	0.000	0.000
13	B	13	VAL	0	0.049	0.035	16.137	-0.036	-0.036	0.000	0.000	0.000	0.000
14	B	14	GLU	-1	-0.818	-0.896	17.313	-0.364	-0.364	0.000	0.000	0.000	0.000
15	B	15	GLY	0	-0.083	-0.024	17.719	-0.070	-0.070	0.000	0.000	0.000	0.000
16	B	16	CYS	0	-0.041	-0.016	17.860	0.008	0.008	0.000	0.000	0.000	0.000
17	B	17	MET	0	-0.043	0.016	11.633	-0.033	-0.033	0.000	0.000	0.000	0.000
18	B	18	VAL	0	-0.019	-0.007	12.636	0.056	0.056	0.000	0.000	0.000	0.000
19	B	19	GLN	0	0.011	0.005	6.781	-0.300	-0.300	0.000	0.000	0.000	0.000
20	B	20	VAL	0	-0.020	-0.021	8.130	0.235	0.235	0.000	0.000	0.000	0.000
21	B	21	THR	0	-0.001	-0.016	5.988	-0.221	-0.221	0.000	0.000	0.000	0.000
22	B	22	CYS	0	-0.037	-0.009	6.939	0.351	0.351	0.000	0.000	0.000	0.000
23	B	23	GLY	0	0.005	0.007	6.368	-0.595	-0.595	0.000	0.000	0.000	0.000
24	B	24	THR	0	-0.016	-0.024	4.013	0.439	0.715	0.000	-0.043	-0.232	0.000
25	B	25	THR	0	-0.016	0.015	2.387	-7.958	-3.025	6.499	-3.679	-7.752	-0.013
26	B	26	THR	0	0.014	0.007	2.639	-4.138	-2.133	2.116	-0.464	-3.656	0.015
27	B	27	LEU	0	-0.005	0.011	2.735	-3.261	-1.828	3.085	-1.114	-3.405	-0.013
28	B	28	ASN	0	-0.067	-0.036	4.985	0.625	0.780	-0.001	-0.008	-0.146	0.000
29	B	29	GLY	0	0.032	0.008	8.453	-0.163	-0.163	0.000	0.000	0.000	0.000
30	B	30	LEU	0	-0.021	-0.002	11.775	0.100	0.100	0.000	0.000	0.000	0.000
31	B	31	TRP	0	-0.024	-0.022	14.860	-0.016	-0.016	0.000	0.000	0.000	0.000
32	B	32	LEU	0	0.005	-0.001	17.992	0.074	0.074	0.000	0.000	0.000	0.000
33	B	33	ASP	-1	-0.817	-0.909	21.194	-0.433	-0.433	0.000	0.000	0.000	0.000
34	B	34	ASP	-1	-0.848	-0.902	22.815	-0.576	-0.576	0.000	0.000	0.000	0.000
35	B	35	VAL	0	0.012	0.007	18.406	-0.045	-0.045	0.000	0.000	0.000	0.000
36	B	36	VAL	0	0.000	-0.007	13.989	0.033	0.033	0.000	0.000	0.000	0.000
37	B	37	TYR	0	-0.027	-0.009	14.823	-0.045	-0.045	0.000	0.000	0.000	0.000
38	B	38	CYS	0	0.024	0.006	9.043	0.011	0.011	0.000	0.000	0.000	0.000
39	B	39	PRO	0	0.038	0.025	6.674	0.241	0.241	0.000	0.000	0.000	0.000
40	B	40	ARG	1	0.832	0.891	7.581	0.428	0.428	0.000	0.000	0.000	0.000
41	B	41	HIS	0	-0.038	-0.031	3.418	-4.283	-2.008	0.099	-0.554	-1.820	-0.003
42	B	42	VAL	0	0.032	0.013	2.540	-6.155	-4.800	0.871	-0.707	-1.519	-0.010
43	B	43	ILE	0	-0.080	-0.048	4.557	-0.308	-0.079	-0.001	-0.014	-0.214	0.000
44	B	44	CYS	0	-0.054	-0.009	2.156	1.602	1.542	2.274	-0.636	-1.577	0.003
45	B	45	THR	0	0.001	-0.027	2.515	-3.383	-2.393	2.235	-1.004	-2.221	-0.015
46	B	46	SER	0	0.025	-0.015	3.738	-1.038	-0.502	0.011	-0.166	-0.381	-0.001
47	B	47	GLU	-1	-0.949	-0.973	5.037	0.054	0.110	-0.001	-0.003	-0.051	0.000
48	B	48	ASP	-1	-0.867	-0.901	4.806	-2.249	-2.249	0.000	0.000	0.000	0.000
49	B	49	MET	0	-0.003	0.011	2.362	-3.044	-2.849	6.140	-1.381	-4.954	0.010
50	B	50	LEU	0	0.006	0.012	5.260	0.572	0.634	-0.001	-0.001	-0.060	0.000
51	B	51	ASN	0	-0.010	-0.011	9.077	0.247	0.247	0.000	0.000	0.000	0.000
52	B	52	PRO	0	0.050	0.056	6.675	-0.009	-0.009	0.000	0.000	0.000	0.000
53	B	53	ASN	0	0.002	0.004	8.741	0.211	0.211	0.000	0.000	0.000	0.000
54	B	54	TYR	0	0.060	-0.016	6.146	-0.471	-0.471	0.000	0.000	0.000	0.000
55	B	55	GLU	-1	-0.832	-0.902	10.596	-0.914	-0.914	0.000	0.000	0.000	0.000
56	B	56	ASP	-1	-0.861	-0.892	13.242	-0.945	-0.945	0.000	0.000	0.000	0.000
57	B	57	LEU	0	0.010	-0.004	6.756	-0.013	-0.013	0.000	0.000	0.000	0.000
58	B	58	LEU	0	-0.018	-0.023	10.669	-0.074	-0.074	0.000	0.000	0.000	0.000
59	B	59	ILE	0	-0.015	0.004	12.083	0.047	0.047	0.000	0.000	0.000	0.000
60	B	60	ARG	1	0.762	0.855	12.746	1.078	1.078	0.000	0.000	0.000	0.000
61	B	61	LYS	1	0.846	0.946	7.643	2.736	2.736	0.000	0.000	0.000	0.000
62	B	62	SER	0	0.003	-0.001	13.843	0.181	0.181	0.000	0.000	0.000	0.000
63	B	63	ASN	0	0.033	0.012	15.107	-0.172	-0.172	0.000	0.000	0.000	0.000
64	B	64	HIS	0	0.027	0.007	16.013	-0.090	-0.090	0.000	0.000	0.000	0.000
65	B	65	ASN	0	-0.037	-0.015	12.305	0.052	0.052	0.000	0.000	0.000	0.000
66	B	66	PHE	0	0.003	-0.001	9.663	-0.268	-0.268	0.000	0.000	0.000	0.000
67	B	67	LEU	0	-0.024	-0.003	10.488	0.230	0.230	0.000	0.000	0.000	0.000
68	B	68	VAL	0	0.047	0.024	11.103	-0.184	-0.184	0.000	0.000	0.000	0.000
69	B	69	GLN	0	-0.036	-0.018	11.448	0.047	0.047	0.000	0.000	0.000	0.000
70	B	70	ALA	0	0.053	0.031	12.633	-0.072	-0.072	0.000	0.000	0.000	0.000
71	B	71	GLY	0	0.014	0.003	14.803	0.086	0.086	0.000	0.000	0.000	0.000
72	B	72	ASN	0	0.010	-0.011	14.483	-0.110	-0.110	0.000	0.000	0.000	0.000
73	B	73	VAL	0	-0.048	-0.002	16.850	0.004	0.004	0.000	0.000	0.000	0.000
74	B	74	GLN	0	0.047	0.022	13.123	-0.061	-0.061	0.000	0.000	0.000	0.000
75	B	75	LEU	0	-0.021	-0.008	16.409	0.088	0.088	0.000	0.000	0.000	0.000
76	B	76	ARG	1	0.847	0.911	17.582	0.560	0.560	0.000	0.000	0.000	0.000
77	B	77	VAL	0	0.029	0.021	15.800	0.047	0.047	0.000	0.000	0.000	0.000
78	B	78	ILE	0	-0.083	-0.055	19.180	0.026	0.026	0.000	0.000	0.000	0.000
79	B	79	GLY	0	0.000	-0.006	19.752	0.069	0.069	0.000	0.000	0.000	0.000
80	B	80	HIS	0	-0.033	-0.016	14.778	-0.086	-0.086	0.000	0.000	0.000	0.000
81	B	81	SER	0	-0.016	0.004	15.962	0.111	0.111	0.000	0.000	0.000	0.000
82	B	82	MET	0	0.012	0.028	12.331	-0.195	-0.195	0.000	0.000	0.000	0.000
83	B	83	GLN	0	0.003	0.016	14.894	0.066	0.066	0.000	0.000	0.000	0.000
84	B	84	ASN	0	-0.050	-0.026	15.669	-0.012	-0.012	0.000	0.000	0.000	0.000
85	B	85	CYS	0	-0.004	-0.006	11.333	-0.076	-0.076	0.000	0.000	0.000	0.000
86	B	86	VAL	0	-0.010	0.002	11.014	-0.236	-0.236	0.000	0.000	0.000	0.000
87	B	87	LEU	0	-0.041	-0.018	9.670	0.087	0.087	0.000	0.000	0.000	0.000
88	B	88	LYS	1	0.859	0.916	12.469	0.642	0.642	0.000	0.000	0.000	0.000
89	B	89	LEU	0	0.017	0.003	12.378	0.027	0.027	0.000	0.000	0.000	0.000
90	B	90	LYS	1	0.832	0.916	16.415	0.617	0.617	0.000	0.000	0.000	0.000
91	B	91	VAL	0	0.009	-0.005	18.025	-0.062	-0.062	0.000	0.000	0.000	0.000
92	B	92	ASP	-1	-0.823	-0.918	21.231	-0.596	-0.596	0.000	0.000	0.000	0.000
93	B	93	THR	0	-0.059	-0.015	22.498	0.058	0.058	0.000	0.000	0.000	0.000
94	B	94	ALA	0	0.041	0.009	22.829	-0.040	-0.040	0.000	0.000	0.000	0.000
95	B	95	ASN	0	-0.020	-0.021	20.548	0.038	0.038	0.000	0.000	0.000	0.000
96	B	96	PRO	0	-0.017	-0.004	23.044	0.038	0.038	0.000	0.000	0.000	0.000
97	B	97	LYS	1	0.911	0.964	20.846	0.497	0.497	0.000	0.000	0.000	0.000
98	B	98	THR	0	0.036	0.029	23.392	-0.010	-0.010	0.000	0.000	0.000	0.000
99	B	99	PRO	0	-0.045	-0.011	22.593	0.034	0.034	0.000	0.000	0.000	0.000
100	B	100	LYS	1	0.903	0.932	25.529	0.147	0.147	0.000	0.000	0.000	0.000
101	B	101	TYR	0	-0.087	-0.051	22.338	0.016	0.016	0.000	0.000	0.000	0.000
102	B	102	LYS	1	0.975	0.985	23.732	0.099	0.099	0.000	0.000	0.000	0.000
103	B	103	PHE	0	0.013	0.017	19.619	0.007	0.007	0.000	0.000	0.000	0.000
104	B	104	VAL	0	-0.017	-0.018	21.243	0.018	0.018	0.000	0.000	0.000	0.000
105	B	105	ARG	1	0.829	0.904	18.217	-0.145	-0.145	0.000	0.000	0.000	0.000
106	B	106	ILE	0	-0.043	-0.020	18.030	-0.008	-0.008	0.000	0.000	0.000	0.000
107	B	107	GLN	0	0.026	-0.002	21.647	0.044	0.044	0.000	0.000	0.000	0.000
108	B	108	PRO	0	-0.003	-0.017	21.135	-0.002	-0.002	0.000	0.000	0.000	0.000
109	B	109	GLY	0	0.008	0.009	21.850	-0.035	-0.035	0.000	0.000	0.000	0.000
110	B	110	GLN	0	-0.010	0.006	21.886	-0.011	-0.011	0.000	0.000	0.000	0.000
111	B	111	THR	0	-0.016	-0.016	20.478	0.046	0.046	0.000	0.000	0.000	0.000
112	B	112	PHE	0	-0.006	-0.005	14.005	-0.060	-0.060	0.000	0.000	0.000	0.000
113	B	113	SER	0	0.019	0.013	17.776	0.049	0.049	0.000	0.000	0.000	0.000
114	B	114	VAL	0	-0.001	0.004	10.919	-0.059	-0.059	0.000	0.000	0.000	0.000
115	B	115	LEU	0	-0.007	0.007	13.594	0.034	0.034	0.000	0.000	0.000	0.000
116	B	116	ALA	0	0.083	0.060	9.690	-0.137	-0.137	0.000	0.000	0.000	0.000
117	B	117	CYS	0	-0.040	0.006	9.182	0.143	0.143	0.000	0.000	0.000	0.000
118	B	118	TYR	0	0.057	0.034	5.826	-0.136	-0.136	0.000	0.000	0.000	0.000
119	B	119	ASN	0	-0.018	-0.010	4.454	-0.607	-0.444	-0.001	-0.014	-0.148	0.000
120	B	120	GLY	0	0.048	0.027	6.867	0.225	0.225	0.000	0.000	0.000	0.000
121	B	121	SER	0	-0.065	-0.022	10.000	0.238	0.238	0.000	0.000	0.000	0.000
122	B	122	PRO	0	-0.003	-0.027	11.653	-0.018	-0.018	0.000	0.000	0.000	0.000
123	B	123	SER	0	-0.085	-0.042	11.733	0.086	0.086	0.000	0.000	0.000	0.000
124	B	124	GLY	0	0.013	-0.009	13.727	0.082	0.082	0.000	0.000	0.000	0.000
125	B	125	VAL	0	-0.019	-0.006	14.275	-0.048	-0.048	0.000	0.000	0.000	0.000
126	B	126	TYR	0	-0.004	0.006	9.971	0.086	0.086	0.000	0.000	0.000	0.000
127	B	127	GLN	0	0.036	0.022	16.626	-0.056	-0.056	0.000	0.000	0.000	0.000
128	B	128	CYS	0	-0.049	-0.015	15.136	0.072	0.072	0.000	0.000	0.000	0.000
129	B	129	ALA	0	0.061	0.027	17.567	-0.085	-0.085	0.000	0.000	0.000	0.000
130	B	130	MET	0	-0.031	0.020	15.502	0.135	0.135	0.000	0.000	0.000	0.000
131	B	131	ARG	1	0.755	0.836	17.084	-0.719	-0.719	0.000	0.000	0.000	0.000
132	B	132	PRO	0	0.026	0.013	19.459	-0.008	-0.008	0.000	0.000	0.000	0.000
133	B	133	ASN	0	-0.055	-0.007	17.340	-0.028	-0.028	0.000	0.000	0.000	0.000
134	B	134	PHE	0	-0.026	-0.028	17.013	0.081	0.081	0.000	0.000	0.000	0.000
135	B	135	THR	0	-0.014	-0.002	13.079	0.067	0.067	0.000	0.000	0.000	0.000
136	B	136	ILE	0	0.005	-0.002	10.909	-0.209	-0.209	0.000	0.000	0.000	0.000
137	B	137	LYS	1	0.869	0.928	12.348	-0.668	-0.668	0.000	0.000	0.000	0.000
138	B	138	GLY	0	0.028	0.013	10.704	-0.211	-0.211	0.000	0.000	0.000	0.000
139	B	139	SER	0	-0.052	-0.034	10.138	0.219	0.219	0.000	0.000	0.000	0.000
140	B	140	PHE	0	-0.004	-0.016	4.962	-0.499	-0.499	0.000	0.000	0.000	0.000
141	B	141	LEU	0	0.047	0.040	5.545	0.813	0.813	0.000	0.000	0.000	0.000
142	B	142	ASN	0	0.036	-0.006	2.002	-6.156	-5.159	9.452	-3.504	-6.945	-0.018
143	B	143	GLY	0	0.069	0.024	1.854	1.143	-2.475	5.927	0.836	-3.146	0.003
144	B	144	SER	0	-0.057	-0.032	3.304	-0.305	-0.028	0.057	0.322	-0.656	-0.001
145	B	145	CYM	-1	-0.797	-0.869	2.628	-7.148	-13.943	15.011	-3.600	-4.615	-0.033
146	B	146	GLY	0	0.010	-0.018	4.104	-0.058	0.143	0.001	-0.031	-0.171	0.000
147	B	147	SER	0	-0.081	-0.046	7.175	0.361	0.361	0.000	0.000	0.000	0.000
148	B	148	VAL	0	-0.009	-0.016	9.221	0.150	0.150	0.000	0.000	0.000	0.000
149	B	149	GLY	0	-0.020	-0.019	12.520	0.074	0.074	0.000	0.000	0.000	0.000
150	B	150	PHE	0	-0.049	-0.052	14.972	-0.058	-0.058	0.000	0.000	0.000	0.000
151	B	151	ASN	0	0.066	0.034	18.685	0.060	0.060	0.000	0.000	0.000	0.000
152	B	152	ILE	0	-0.055	-0.018	22.240	-0.046	-0.046	0.000	0.000	0.000	0.000
153	B	153	ASP	-1	-0.780	-0.864	25.000	0.028	0.028	0.000	0.000	0.000	0.000
154	B	154	TYR	0	-0.040	-0.028	28.477	-0.015	-0.015	0.000	0.000	0.000	0.000
155	B	155	ASP	-1	-0.837	-0.905	29.337	-0.145	-0.145	0.000	0.000	0.000	0.000
156	B	156	CYS	0	-0.067	-0.030	26.432	-0.030	-0.030	0.000	0.000	0.000	0.000
157	B	157	VAL	0	0.009	0.001	20.664	0.028	0.028	0.000	0.000	0.000	0.000
158	B	158	SER	0	-0.004	0.000	22.796	-0.025	-0.025	0.000	0.000	0.000	0.000
159	B	159	PHE	0	0.057	0.023	17.075	0.036	0.036	0.000	0.000	0.000	0.000
160	B	160	CYS	0	-0.001	0.028	17.475	-0.017	-0.017	0.000	0.000	0.000	0.000
161	B	161	TYR	0	-0.023	0.019	9.013	0.030	0.030	0.000	0.000	0.000	0.000
162	B	162	MET	0	0.010	0.030	9.650	-0.201	-0.201	0.000	0.000	0.000	0.000
163	B	163	HIS	0	0.045	0.032	3.802	-0.480	-0.284	0.000	-0.018	-0.177	0.000
164	B	164	HIS	0	-0.012	-0.006	6.402	-1.040	-1.040	0.000	0.000	0.000	0.000
165	B	165	MET	0	0.047	0.025	3.623	-0.819	-0.264	0.008	-0.187	-0.376	0.001
166	B	166	GLU	-1	-0.884	-0.927	4.034	2.430	2.665	0.000	-0.034	-0.201	0.000
167	B	167	LEU	0	-0.021	-0.006	5.759	0.470	0.487	-0.001	-0.001	-0.015	0.000
168	B	168	PRO	0	0.014	-0.016	9.057	0.024	0.024	0.000	0.000	0.000	0.000
169	B	169	THR	0	-0.050	-0.025	11.013	-0.053	-0.053	0.000	0.000	0.000	0.000
170	B	170	GLY	0	0.040	0.034	9.817	-0.345	-0.345	0.000	0.000	0.000	0.000
171	B	171	VAL	0	-0.057	-0.017	10.793	-0.308	-0.308	0.000	0.000	0.000	0.000
172	B	172	HIS	0	-0.024	-0.021	6.681	0.124	0.124	0.000	0.000	0.000	0.000
173	B	173	ALA	0	0.060	0.022	8.214	-0.542	-0.542	0.000	0.000	0.000	0.000
174	B	174	GLY	0	0.037	0.006	8.455	0.217	0.217	0.000	0.000	0.000	0.000
175	B	175	THR	0	-0.051	-0.022	10.740	-0.012	-0.012	0.000	0.000	0.000	0.000
176	B	176	ASP	-1	-0.709	-0.839	13.937	-0.126	-0.126	0.000	0.000	0.000	0.000
177	B	177	LEU	0	-0.018	-0.019	14.813	-0.077	-0.077	0.000	0.000	0.000	0.000
178	B	178	GLU	-1	-0.878	-0.905	16.945	-0.418	-0.418	0.000	0.000	0.000	0.000
179	B	179	GLY	0	0.014	0.017	14.965	-0.041	-0.041	0.000	0.000	0.000	0.000
180	B	180	ASN	0	-0.037	-0.037	15.442	0.007	0.007	0.000	0.000	0.000	0.000
181	B	181	PHE	0	0.067	0.015	9.512	-0.011	-0.011	0.000	0.000	0.000	0.000
182	B	182	TYR	0	-0.076	-0.019	14.618	-0.089	-0.089	0.000	0.000	0.000	0.000
183	B	183	GLY	0	0.063	0.019	15.057	0.153	0.153	0.000	0.000	0.000	0.000
184	B	184	PRO	0	-0.085	-0.043	16.856	-0.084	-0.084	0.000	0.000	0.000	0.000
185	B	185	PHE	0	0.018	0.027	11.852	0.059	0.059	0.000	0.000	0.000	0.000
186	B	186	VAL	0	0.009	0.004	11.703	-0.330	-0.330	0.000	0.000	0.000	0.000
187	B	187	ASP	-1	-0.696	-0.793	7.543	-0.200	-0.200	0.000	0.000	0.000	0.000
188	B	188	ARG	1	0.892	0.943	7.673	-1.117	-1.117	0.000	0.000	0.000	0.000
189	B	189	GLN	0	0.008	-0.007	4.507	-1.407	-1.164	-0.001	-0.012	-0.231	0.000
190	B	190	THR	0	-0.025	-0.012	7.742	-0.112	-0.112	0.000	0.000	0.000	0.000
191	B	191	ALA	0	-0.017	-0.023	11.638	0.264	0.264	0.000	0.000	0.000	0.000
192	B	192	GLN	0	0.028	0.014	10.449	-0.540	-0.540	0.000	0.000	0.000	0.000
193	B	193	ALA	0	-0.030	-0.010	13.326	0.304	0.304	0.000	0.000	0.000	0.000
194	B	194	ALA	0	0.021	0.011	14.410	-0.127	-0.127	0.000	0.000	0.000	0.000
195	B	195	GLY	0	0.028	0.018	16.036	-0.065	-0.065	0.000	0.000	0.000	0.000
196	B	196	THR	0	0.004	-0.009	19.161	0.095	0.095	0.000	0.000	0.000	0.000
197	B	197	ASP	-1	-0.830	-0.888	19.280	0.785	0.785	0.000	0.000	0.000	0.000
198	B	198	THR	0	-0.031	-0.043	21.203	-0.013	-0.013	0.000	0.000	0.000	0.000
199	B	199	THR	0	-0.020	-0.008	23.593	0.029	0.029	0.000	0.000	0.000	0.000
200	B	200	ILE	0	-0.004	-0.001	22.045	-0.030	-0.030	0.000	0.000	0.000	0.000
201	B	201	THR	0	0.006	-0.035	26.555	-0.015	-0.015	0.000	0.000	0.000	0.000
202	B	202	VAL	0	0.005	-0.004	28.995	-0.016	-0.016	0.000	0.000	0.000	0.000
203	B	203	ASN	0	-0.021	-0.022	24.794	-0.048	-0.048	0.000	0.000	0.000	0.000
204	B	204	VAL	0	-0.003	0.012	28.625	-0.016	-0.016	0.000	0.000	0.000	0.000
205	B	205	LEU	0	-0.009	-0.011	30.468	-0.016	-0.016	0.000	0.000	0.000	0.000
206	B	206	ALA	0	0.029	0.022	30.825	-0.016	-0.016	0.000	0.000	0.000	0.000
207	B	207	TRP	0	0.016	0.013	29.839	-0.012	-0.012	0.000	0.000	0.000	0.000
208	B	208	LEU	0	-0.001	0.004	31.962	-0.007	-0.007	0.000	0.000	0.000	0.000
209	B	209	TYR	0	-0.038	-0.054	35.298	-0.008	-0.008	0.000	0.000	0.000	0.000
210	B	210	ALA	0	0.024	0.008	33.243	-0.012	-0.012	0.000	0.000	0.000	0.000
211	B	211	ALA	0	-0.022	-0.010	35.255	-0.009	-0.009	0.000	0.000	0.000	0.000
212	B	212	VAL	0	-0.042	-0.009	36.715	-0.009	-0.009	0.000	0.000	0.000	0.000
213	B	213	ILE	0	-0.023	0.007	37.143	-0.007	-0.007	0.000	0.000	0.000	0.000
214	B	214	ASN	0	-0.050	-0.031	35.503	-0.012	-0.012	0.000	0.000	0.000	0.000
215	B	215	GLY	0	-0.016	-0.003	39.133	0.000	0.000	0.000	0.000	0.000	0.000
216	B	216	ASP	-1	-0.900	-0.963	38.885	0.173	0.173	0.000	0.000	0.000	0.000
217	B	217	ARG	1	0.930	0.927	40.888	-0.117	-0.117	0.000	0.000	0.000	0.000
218	B	218	TRP	0	-0.069	-0.022	37.657	0.000	0.000	0.000	0.000	0.000	0.000
219	B	219	PHE	0	0.024	0.005	38.764	0.002	0.002	0.000	0.000	0.000	0.000
220	B	220	LEU	0	-0.023	-0.003	41.577	0.003	0.003	0.000	0.000	0.000	0.000
221	B	221	ASN	0	-0.026	-0.035	43.717	-0.006	-0.006	0.000	0.000	0.000	0.000
222	B	222	ARG	1	0.910	0.951	46.467	-0.133	-0.133	0.000	0.000	0.000	0.000
223	B	223	PHE	0	-0.064	-0.019	46.525	-0.007	-0.007	0.000	0.000	0.000	0.000
224	B	224	THR	0	0.068	0.009	45.849	0.002	0.002	0.000	0.000	0.000	0.000
225	B	225	THR	0	-0.052	-0.032	41.775	0.008	0.008	0.000	0.000	0.000	0.000
226	B	226	THR	0	0.013	0.008	44.924	-0.003	-0.003	0.000	0.000	0.000	0.000
227	B	227	LEU	0	0.085	0.034	38.091	0.009	0.009	0.000	0.000	0.000	0.000
228	B	228	ASN	0	0.015	-0.003	40.084	0.016	0.016	0.000	0.000	0.000	0.000
229	B	229	ASP	-1	-0.797	-0.857	40.641	0.184	0.184	0.000	0.000	0.000	0.000
230	B	230	PHE	0	-0.018	-0.013	35.156	0.010	0.010	0.000	0.000	0.000	0.000
231	B	231	ASN	0	0.031	0.006	35.823	0.026	0.026	0.000	0.000	0.000	0.000
232	B	232	LEU	0	-0.014	-0.001	36.275	0.017	0.017	0.000	0.000	0.000	0.000
233	B	233	VAL	0	-0.058	-0.034	37.845	0.012	0.012	0.000	0.000	0.000	0.000
234	B	234	ALA	0	0.064	0.034	33.733	0.017	0.017	0.000	0.000	0.000	0.000
235	B	235	MET	0	0.007	0.007	32.062	0.025	0.025	0.000	0.000	0.000	0.000
236	B	236	LYS	1	0.869	0.945	32.359	-0.237	-0.237	0.000	0.000	0.000	0.000
237	B	237	TYR	0	-0.016	-0.005	32.056	0.003	0.003	0.000	0.000	0.000	0.000
238	B	238	ASN	0	-0.040	-0.014	26.984	0.028	0.028	0.000	0.000	0.000	0.000
239	B	239	TYR	0	0.015	-0.010	27.606	0.021	0.021	0.000	0.000	0.000	0.000
240	B	240	GLU	-1	-0.847	-0.887	26.403	0.416	0.416	0.000	0.000	0.000	0.000
241	B	241	PRO	0	-0.018	0.000	29.145	-0.024	-0.024	0.000	0.000	0.000	0.000
242	B	242	LEU	0	0.008	0.011	31.749	0.002	0.002	0.000	0.000	0.000	0.000
243	B	243	THR	0	0.005	-0.013	32.995	-0.009	-0.009	0.000	0.000	0.000	0.000
244	B	244	GLN	0	-0.013	-0.031	35.659	0.004	0.004	0.000	0.000	0.000	0.000
245	B	245	ASP	-1	-0.789	-0.867	34.030	0.142	0.142	0.000	0.000	0.000	0.000
246	B	246	HIS	0	0.015	0.013	30.574	-0.002	-0.002	0.000	0.000	0.000	0.000
247	B	247	VAL	0	-0.010	-0.006	34.487	-0.002	-0.002	0.000	0.000	0.000	0.000
248	B	248	ASP	-1	-0.842	-0.916	38.118	0.102	0.102	0.000	0.000	0.000	0.000
249	B	249	ILE	0	-0.054	-0.032	32.053	-0.007	-0.007	0.000	0.000	0.000	0.000
250	B	250	LEU	0	-0.028	-0.013	33.761	-0.004	-0.004	0.000	0.000	0.000	0.000
251	B	251	GLY	0	0.026	0.025	36.962	-0.003	-0.003	0.000	0.000	0.000	0.000
252	B	252	PRO	0	-0.033	-0.029	38.084	-0.004	-0.004	0.000	0.000	0.000	0.000
253	B	253	LEU	0	0.057	0.037	34.347	-0.004	-0.004	0.000	0.000	0.000	0.000
254	B	254	SER	0	-0.053	-0.026	39.092	-0.001	-0.001	0.000	0.000	0.000	0.000
255	B	255	ALA	0	-0.008	-0.015	41.914	-0.002	-0.002	0.000	0.000	0.000	0.000
256	B	256	GLN	0	-0.031	-0.015	39.216	0.000	0.000	0.000	0.000	0.000	0.000
257	B	257	THR	0	-0.005	-0.016	40.538	0.000	0.000	0.000	0.000	0.000	0.000
258	B	258	GLY	0	0.007	0.016	43.659	0.000	0.000	0.000	0.000	0.000	0.000
259	B	259	ILE	0	-0.040	-0.003	42.504	0.000	0.000	0.000	0.000	0.000	0.000
260	B	260	ALA	0	0.082	0.077	42.960	0.002	0.002	0.000	0.000	0.000	0.000
261	B	261	VAL	0	0.060	0.025	38.502	0.007	0.007	0.000	0.000	0.000	0.000
262	B	262	LEU	0	-0.010	-0.013	40.588	0.012	0.012	0.000	0.000	0.000	0.000
263	B	263	ASP	-1	-0.813	-0.895	42.704	0.135	0.135	0.000	0.000	0.000	0.000
264	B	264	MET	0	-0.001	0.017	37.951	0.010	0.010	0.000	0.000	0.000	0.000
265	B	265	CYS	0	-0.083	-0.041	38.430	0.015	0.015	0.000	0.000	0.000	0.000
266	B	266	ALA	0	0.003	0.013	39.500	0.013	0.013	0.000	0.000	0.000	0.000
267	B	267	SER	0	0.034	0.021	39.954	0.004	0.004	0.000	0.000	0.000	0.000
268	B	268	LEU	0	0.011	0.015	33.413	0.008	0.008	0.000	0.000	0.000	0.000
269	B	269	LYS	1	0.880	0.932	37.273	-0.182	-0.182	0.000	0.000	0.000	0.000
270	B	270	GLU	-1	-0.908	-0.934	39.298	0.193	0.193	0.000	0.000	0.000	0.000
271	B	271	LEU	0	-0.004	-0.005	35.898	0.006	0.006	0.000	0.000	0.000	0.000
272	B	272	LEU	0	-0.031	0.000	32.759	0.012	0.012	0.000	0.000	0.000	0.000
273	B	273	GLN	0	-0.080	-0.024	36.273	0.011	0.011	0.000	0.000	0.000	0.000
274	B	274	ASN	0	-0.007	-0.001	39.554	0.004	0.004	0.000	0.000	0.000	0.000
275	B	275	GLY	0	0.034	0.031	36.039	0.003	0.003	0.000	0.000	0.000	0.000
276	B	276	MET	0	0.002	-0.004	33.364	-0.017	-0.017	0.000	0.000	0.000	0.000
277	B	277	ASN	0	-0.087	-0.049	37.576	-0.019	-0.019	0.000	0.000	0.000	0.000
278	B	278	GLY	0	0.008	0.007	37.823	-0.011	-0.011	0.000	0.000	0.000	0.000
279	B	279	ARG	1	0.906	0.973	38.493	-0.205	-0.205	0.000	0.000	0.000	0.000
280	B	280	THR	0	-0.053	-0.035	33.869	0.013	0.013	0.000	0.000	0.000	0.000
281	B	281	ILE	0	0.043	0.028	33.859	-0.015	-0.015	0.000	0.000	0.000	0.000
282	B	282	LEU	0	0.005	0.008	32.202	0.015	0.015	0.000	0.000	0.000	0.000
283	B	283	GLY	0	0.001	0.008	31.380	0.008	0.008	0.000	0.000	0.000	0.000
284	B	284	SER	0	-0.030	-0.021	28.930	0.025	0.025	0.000	0.000	0.000	0.000
285	B	285	ALA	0	0.021	-0.007	30.191	-0.019	-0.019	0.000	0.000	0.000	0.000
286	B	286	LEU	0	-0.035	-0.011	26.143	0.009	0.009	0.000	0.000	0.000	0.000
287	B	287	LEU	0	0.006	-0.002	29.626	-0.021	-0.021	0.000	0.000	0.000	0.000
288	B	288	GLU	-1	-0.773	-0.864	24.352	0.416	0.416	0.000	0.000	0.000	0.000
289	B	289	ASP	-1	-0.723	-0.816	23.531	0.480	0.480	0.000	0.000	0.000	0.000
290	B	290	GLU	-1	-0.788	-0.886	19.144	0.612	0.612	0.000	0.000	0.000	0.000
291	B	291	PHE	0	-0.036	-0.016	23.408	-0.018	-0.018	0.000	0.000	0.000	0.000
292	B	292	THR	0	-0.031	-0.028	25.220	-0.003	-0.003	0.000	0.000	0.000	0.000
293	B	293	PRO	0	0.033	-0.010	27.788	-0.013	-0.013	0.000	0.000	0.000	0.000
294	B	294	PHE	0	-0.030	-0.002	28.115	-0.015	-0.015	0.000	0.000	0.000	0.000
295	B	295	ASP	-1	-0.742	-0.848	25.477	0.167	0.167	0.000	0.000	0.000	0.000
296	B	296	VAL	0	-0.009	-0.002	28.854	-0.008	-0.008	0.000	0.000	0.000	0.000
297	B	297	VAL	0	-0.033	-0.022	31.777	-0.009	-0.009	0.000	0.000	0.000	0.000
298	B	298	ARG	1	0.786	0.890	29.106	-0.033	-0.033	0.000	0.000	0.000	0.000
299	B	299	GLN	0	-0.014	-0.011	27.606	-0.003	-0.003	0.000	0.000	0.000	0.000
300	B	300	CYS	0	-0.058	-0.022	31.971	0.004	0.004	0.000	0.000	0.000	0.000
301	B	301	SER	-1	-0.975	-0.972	35.482	0.046	0.046	0.000	0.000	0.000	0.000
302	B	605	HOH	0	-0.045	-0.048	45.698	0.003	0.003	0.000	0.000	0.000	0.000
303	B	607	HOH	0	-0.042	-0.037	31.838	0.006	0.006	0.000	0.000	0.000	0.000
304	B	608	HOH	0	-0.048	-0.034	34.257	0.009	0.009	0.000	0.000	0.000	0.000
305	B	609	HOH	0	-0.015	-0.028	12.123	-0.013	-0.013	0.000	0.000	0.000	0.000
306	B	610	HOH	0	-0.017	-0.016	22.774	0.000	0.000	0.000	0.000	0.000	0.000
307	B	611	HOH	0	-0.030	-0.029	46.364	-0.002	-0.002	0.000	0.000	0.000	0.000
308	B	613	HOH	0	-0.046	-0.044	8.101	-0.324	-0.324	0.000	0.000	0.000	0.000
309	B	614	HOH	0	-0.016	-0.031	20.453	0.009	0.009	0.000	0.000	0.000	0.000
310	B	621	HOH	0	-0.012	-0.031	19.470	-0.026	-0.026	0.000	0.000	0.000	0.000
311	B	622	HOH	0	-0.019	-0.028	13.099	0.053	0.053	0.000	0.000	0.000	0.000
312	B	623	HOH	0	-0.041	-0.047	16.765	0.055	0.055	0.000	0.000	0.000	0.000
313	B	624	HOH	0	0.003	-0.003	15.103	-0.075	-0.075	0.000	0.000	0.000	0.000
314	B	625	HOH	0	-0.020	-0.037	27.664	0.004	0.004	0.000	0.000	0.000	0.000
315	B	627	HOH	0	-0.062	-0.057	22.266	0.002	0.002	0.000	0.000	0.000	0.000
316	B	630	HOH	0	-0.015	-0.016	23.447	-0.012	-0.012	0.000	0.000	0.000	0.000
317	B	631	HOH	0	-0.023	-0.017	13.599	0.019	0.019	0.000	0.000	0.000	0.000
318	B	632	HOH	0	-0.033	-0.027	43.048	0.000	0.000	0.000	0.000	0.000	0.000
319	B	633	HOH	0	-0.017	-0.008	46.397	0.002	0.002	0.000	0.000	0.000	0.000
320	B	636	HOH	0	-0.013	-0.014	24.374	0.005	0.005	0.000	0.000	0.000	0.000
321	B	640	HOH	0	-0.023	-0.028	19.026	-0.017	-0.017	0.000	0.000	0.000	0.000
322	B	641	HOH	0	-0.010	-0.011	30.466	0.004	0.004	0.000	0.000	0.000	0.000
323	B	642	HOH	0	0.004	-0.006	15.921	-0.018	-0.018	0.000	0.000	0.000	0.000
324	B	647	HOH	0	-0.035	-0.039	12.967	-0.050	-0.050	0.000	0.000	0.000	0.000
325	B	648	HOH	0	0.032	0.018	44.274	0.003	0.003	0.000	0.000	0.000	0.000
326	B	653	HOH	0	0.005	0.001	27.102	0.007	0.007	0.000	0.000	0.000	0.000
327	B	654	HOH	0	-0.002	0.001	48.534	-0.001	-0.001	0.000	0.000	0.000	0.000
328	B	656	HOH	0	0.035	0.017	24.887	0.000	0.000	0.000	0.000	0.000	0.000
329	B	664	HOH	0	-0.012	-0.015	26.001	-0.004	-0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #330(B:506:US8 )