FMO DATABASE

FMODB ID: YQ8J2

Calculation Name: 5RGY-A-Xray170

Preferred Name:

Target Type:

Ligand Name: n-(4-methoxypyridin-2-yl)-2-(naphthalen-2-yl)acetamide

ligand 3-letter code: UGS

PDB ID: 5RGY

Chain ID: A

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-11-02

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:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
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	368
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4594261.629385
FMO2-HF: Nuclear repulsion	4467386.294838
FMO2-HF: Total energy	-126875.334547
FMO2-MP2: Total energy	-127231.609688

3D Structure

Snapshot

Ligand structure

UGS

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.
-76.354	-61.646	53.315	-20.303	-47.720	-0.015

Interactive mode: IFIE and PIEDA for fragment #368(A:1001:UGS )

Summations of interaction energy for fragment #368(A:1001:UGS )

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.
-76.354	-61.646	53.315	-20.303	-47.72	0.015

Interaction energy analysis for fragmet #368(A:1001:UGS )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.013 / q_NPA : 0.003

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	A	1	SER	0	-0.003	0.002	37.782	0.002	0.002	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.020	-0.011	34.765	-0.003	-0.003	0.000	0.000	0.000	0.000
3	A	3	PHE	0	-0.009	-0.014	28.988	-0.004	-0.004	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.951	0.964	26.740	0.289	0.289	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.958	0.990	20.951	0.468	0.468	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.018	0.004	23.903	-0.015	-0.015	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.031	0.021	20.815	-0.012	-0.012	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.006	-0.011	22.584	0.037	0.037	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.006	-0.007	23.070	-0.028	-0.028	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.006	-0.024	20.490	-0.009	-0.009	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.021	0.023	22.259	-0.022	-0.022	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.917	0.945	24.506	0.348	0.348	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.045	0.031	18.254	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.835	-0.906	20.171	-0.553	-0.553	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.071	-0.026	21.176	-0.015	-0.015	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.021	-0.002	20.151	0.035	0.035	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.039	0.018	14.062	-0.032	-0.032	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.004	0.007	15.902	0.076	0.076	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.012	0.000	13.895	-0.174	-0.174	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.023	-0.017	11.601	0.155	0.155	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.021	0.011	11.321	-0.253	-0.253	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.060	-0.017	9.965	0.230	0.230	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.001	0.017	10.118	-0.103	-0.103	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.006	-0.020	9.483	0.074	0.074	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.036	0.003	5.374	0.067	0.067	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.028	0.010	8.471	0.118	0.118	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.065	-0.035	5.405	-0.409	-0.409	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.054	-0.031	9.202	0.630	0.630	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.037	0.012	10.946	-0.182	-0.182	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.011	-0.007	13.673	0.079	0.079	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.022	-0.025	16.653	0.034	0.034	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.011	0.004	19.765	0.033	0.033	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.765	-0.864	22.444	-0.374	-0.374	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.871	-0.911	24.454	-0.365	-0.365	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.018	-0.001	18.903	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.009	0.009	15.132	-0.025	-0.025	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.029	-0.021	14.952	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.023	0.004	9.818	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.044	0.035	6.106	0.208	0.208	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.856	0.913	7.721	0.241	0.241	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.070	-0.047	3.104	-2.472	-0.664	0.497	-0.506	-1.799	-0.003
42	A	42	VAL	0	0.001	0.001	4.743	-0.627	-0.534	0.000	-0.005	-0.088	0.000
43	A	43	ILE	0	-0.048	-0.040	6.923	0.315	0.315	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.084	-0.021	4.405	0.343	0.398	0.000	-0.005	-0.049	0.000
45	A	45	THR	0	0.027	0.024	5.646	-0.584	-0.584	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.011	-0.020	4.923	0.083	0.083	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.923	-0.968	5.992	2.177	2.177	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.830	-0.910	7.163	0.838	0.838	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.014	-0.001	2.248	-4.911	-3.237	3.217	-1.258	-3.633	0.010
50	A	50	LEU	0	0.026	0.029	5.505	0.968	0.968	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.097	-0.054	7.619	-0.375	-0.375	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.016	0.044	7.145	-0.324	-0.324	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.014	0.012	9.791	-0.189	-0.189	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.023	-0.043	6.363	-0.341	-0.341	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.884	-0.946	11.912	-0.234	-0.234	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.903	-0.943	15.196	0.188	0.188	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.080	-0.051	9.158	-0.039	-0.039	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.014	-0.019	13.166	-0.083	-0.083	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.020	0.042	14.549	-0.015	-0.015	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.863	0.934	15.567	-0.038	-0.038	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.901	0.973	11.766	0.393	0.393	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.036	0.012	16.521	0.033	0.033	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.044	0.019	18.162	-0.074	-0.074	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.023	0.034	19.402	-0.052	-0.052	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.020	-0.005	15.571	0.022	0.022	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.052	0.033	12.472	-0.079	-0.079	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.023	0.016	15.270	0.080	0.080	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.035	0.020	15.646	-0.124	-0.124	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.021	-0.012	17.428	0.077	0.077	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.055	0.037	18.606	-0.069	-0.069	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.008	-0.002	20.685	0.060	0.060	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.006	-0.018	21.505	-0.052	-0.052	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.062	-0.010	23.889	0.032	0.032	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.018	-0.020	19.924	-0.072	-0.072	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.014	0.012	20.553	0.035	0.035	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.944	0.999	21.768	0.254	0.254	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.016	0.007	18.417	0.003	0.003	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.074	-0.049	21.723	0.037	0.037	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.031	-0.015	22.068	0.039	0.039	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.023	0.017	16.955	-0.037	-0.037	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.024	0.001	17.603	0.057	0.057	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.041	0.045	13.259	-0.118	-0.118	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.042	0.043	15.134	0.055	0.055	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.049	-0.024	14.913	-0.026	-0.026	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.036	-0.031	9.477	0.086	0.086	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.020	0.027	9.772	-0.286	-0.286	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.011	0.003	10.796	0.166	0.166	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.899	0.966	13.294	0.403	0.403	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.006	-0.021	14.116	0.077	0.077	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.927	0.984	17.897	0.298	0.298	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.014	-0.004	20.432	0.010	0.010	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.887	-0.959	23.068	-0.291	-0.291	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.034	-0.008	25.590	0.028	0.028	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.027	-0.001	25.372	-0.029	-0.029	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.029	-0.034	23.061	0.042	0.042	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.008	0.010	25.931	0.010	0.010	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.897	0.952	25.856	0.432	0.432	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.000	0.004	25.431	-0.034	-0.034	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.034	-0.001	24.708	0.033	0.033	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.941	0.959	27.265	0.263	0.263	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.031	-0.031	23.300	-0.029	-0.029	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.974	0.975	24.478	0.339	0.339	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.001	0.013	20.143	-0.042	-0.042	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.024	-0.015	21.091	0.041	0.041	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.831	0.919	16.248	0.491	0.491	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.064	-0.027	17.283	0.052	0.052	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.043	0.007	20.248	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.013	0.006	18.668	-0.034	-0.034	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.054	0.012	19.918	0.049	0.049	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.036	-0.019	21.499	0.035	0.035	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.053	-0.050	19.930	-0.048	-0.048	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.008	0.000	13.908	0.009	0.009	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.007	0.005	18.245	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.009	0.003	12.026	-0.036	-0.036	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.024	0.026	15.003	0.064	0.064	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.043	0.070	11.913	-0.114	-0.114	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.030	0.007	11.506	0.194	0.194	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.062	0.033	9.107	-0.280	-0.280	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.012	-0.007	12.028	0.063	0.063	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.044	0.018	13.484	0.130	0.130	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.067	-0.023	15.430	0.122	0.122	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.012	-0.027	15.949	-0.075	-0.075	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.046	-0.015	15.166	0.035	0.035	0.000	0.000	0.000	0.000
124	A	124	GLY	0	-0.004	-0.006	16.314	0.073	0.073	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.016	-0.006	16.382	-0.073	-0.073	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.018	-0.002	11.392	0.037	0.037	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.046	0.039	17.517	-0.056	-0.056	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.023	0.005	14.328	-0.057	-0.057	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.048	0.006	16.622	0.068	0.068	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.043	0.020	14.087	-0.100	-0.100	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.745	0.839	14.552	0.619	0.619	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.016	0.006	16.652	-0.025	-0.025	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.029	0.015	12.770	-0.033	-0.033	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.032	-0.031	12.884	-0.063	-0.063	0.000	0.000	0.000	0.000
135	A	135	THR	0	0.003	-0.001	9.247	-0.116	-0.116	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.007	-0.005	10.379	0.190	0.190	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.952	0.984	10.963	0.408	0.408	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.034	0.015	10.628	0.135	0.135	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.058	-0.036	10.744	0.034	0.034	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.002	-0.016	5.958	0.043	0.043	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.061	0.044	7.308	0.096	0.096	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.033	0.012	5.728	-0.781	-0.781	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.051	0.020	6.197	0.422	0.422	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.010	-0.009	6.168	0.074	0.074	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.063	0.027	3.416	-1.428	-0.687	0.313	-0.236	-0.818	0.000
146	A	146	GLY	0	0.071	0.013	6.221	0.347	0.347	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.084	-0.082	9.217	0.356	0.356	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.020	-0.010	10.943	-0.048	-0.048	0.000	0.000	0.000	0.000
149	A	149	GLY	0	0.005	-0.005	13.614	0.043	0.043	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.014	-0.027	15.364	0.040	0.040	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.038	0.014	19.106	0.013	0.013	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.038	-0.025	22.633	-0.009	-0.009	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.940	-0.954	25.874	-0.285	-0.285	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.044	0.026	29.203	0.014	0.014	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.926	-0.984	30.197	-0.288	-0.288	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.083	-0.031	28.158	-0.017	-0.017	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.002	-0.001	21.886	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.029	-0.014	23.135	0.012	0.012	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.025	0.002	18.057	-0.027	-0.027	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.031	0.015	16.777	0.036	0.036	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.057	0.030	8.150	0.026	0.026	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.066	0.051	9.982	-0.015	-0.015	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.023	0.018	3.867	0.051	0.285	0.000	-0.027	-0.208	0.000
164	A	164	HIS	0	-0.072	-0.013	5.467	-0.298	-0.298	0.000	0.000	0.000	0.000
165	A	165	MET	0	-0.029	-0.015	2.678	-6.649	-1.497	4.800	-2.689	-7.264	0.013
166	A	166	GLU	-1	-0.831	-0.921	1.874	-8.296	-15.156	18.460	-4.987	-6.613	0.030
167	A	167	LEU	0	-0.010	-0.007	1.806	-26.431	-26.276	12.516	-5.822	-6.848	-0.082
168	A	168	PRO	0	-0.018	-0.019	2.282	-4.171	0.159	4.343	-2.218	-6.455	0.016
169	A	169	THR	0	-0.037	-0.027	3.265	0.156	-0.606	0.092	1.314	-0.644	0.002
170	A	170	GLY	0	0.036	0.037	5.238	0.419	0.419	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.059	-0.007	6.719	0.255	0.255	0.000	0.000	0.000	0.000
172	A	172	HIS	0	0.001	-0.003	5.208	-0.840	-0.840	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.032	0.008	6.101	0.225	0.225	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.038	0.001	6.788	-0.136	-0.136	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.051	-0.040	9.217	0.201	0.201	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.703	-0.846	12.369	-0.641	-0.641	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.017	-0.025	15.010	-0.052	-0.052	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.982	-0.976	16.811	-0.398	-0.398	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.001	0.001	13.361	0.051	0.051	0.000	0.000	0.000	0.000
180	A	180	ASN	0	0.003	-0.008	13.523	0.052	0.052	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.048	0.004	7.472	-0.083	-0.083	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.076	-0.056	12.858	0.184	0.184	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.048	0.006	12.006	-0.127	-0.127	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.022	-0.007	11.137	0.032	0.032	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.035	0.013	6.937	0.042	0.042	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.023	0.006	6.785	0.224	0.224	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.729	-0.826	5.669	-0.803	-0.803	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.904	0.937	5.492	-1.842	-1.842	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.001	0.006	2.282	-8.211	-5.614	6.058	-3.305	-5.350	0.031
190	A	190	THR	0	-0.029	-0.029	2.732	-3.414	-3.382	0.177	1.773	-1.982	-0.001
191	A	191	ALA	0	0.000	-0.001	2.572	-7.727	-3.538	2.746	-2.328	-4.607	-0.005
192	A	192	GLN	0	0.004	0.009	3.532	-2.003	-1.334	0.067	0.217	-0.953	0.002
193	A	193	ALA	0	0.036	0.015	5.846	-0.586	-0.586	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.057	0.071	8.337	-0.212	-0.212	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.017	0.006	10.100	0.198	0.198	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.006	-0.023	13.857	-0.054	-0.054	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.858	-0.910	14.900	-0.569	-0.569	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.041	-0.039	16.823	0.016	0.016	0.000	0.000	0.000	0.000
199	A	199	THR	0	0.004	-0.001	20.265	-0.046	-0.046	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.009	0.014	20.364	0.030	0.030	0.000	0.000	0.000	0.000
201	A	201	THR	0	-0.003	-0.041	24.166	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.038	0.021	27.410	0.007	0.007	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.028	0.031	23.727	0.028	0.028	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.014	0.021	26.226	0.006	0.006	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.009	-0.011	28.583	0.012	0.012	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.023	0.023	30.008	0.009	0.009	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.002	-0.006	28.751	0.009	0.009	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.013	0.007	30.864	0.009	0.009	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.005	-0.027	33.675	0.011	0.011	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.014	0.004	32.504	0.007	0.007	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.007	0.001	33.979	0.005	0.005	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.036	-0.010	35.545	0.010	0.010	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.040	-0.022	36.482	0.007	0.007	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.027	-0.030	34.716	0.006	0.006	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.023	0.008	38.286	0.004	0.004	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.863	-0.921	35.832	-0.157	-0.157	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.933	0.944	38.610	0.117	0.117	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.029	-0.023	34.064	0.013	0.013	0.000	0.000	0.000	0.000
219	A	219	PHE	0	-0.025	-0.015	36.451	0.007	0.007	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.002	0.022	38.478	0.002	0.002	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.031	0.013	40.099	0.005	0.005	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.917	0.949	43.164	0.069	0.069	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.043	-0.004	41.826	0.005	0.005	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.051	-0.008	42.748	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.042	-0.029	38.234	0.003	0.003	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.018	0.022	40.539	0.000	0.000	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.056	0.023	35.438	0.000	0.000	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.007	-0.014	36.167	-0.008	-0.008	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.856	-0.911	36.901	-0.069	-0.069	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.017	0.011	31.339	0.000	0.000	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.050	0.012	32.301	-0.012	-0.012	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.044	0.002	31.981	0.002	0.002	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.011	-0.005	32.363	0.005	0.005	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.010	-0.003	29.289	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.028	0.009	27.868	-0.010	-0.010	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.920	0.974	27.190	0.051	0.051	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.042	-0.028	26.150	0.013	0.013	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.002	0.007	21.562	-0.013	-0.013	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.004	0.001	23.364	-0.036	-0.036	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.907	-0.925	22.449	-0.225	-0.225	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.001	0.015	25.784	0.009	0.009	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.013	-0.012	29.155	-0.015	-0.015	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.016	-0.010	31.092	0.015	0.015	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.010	-0.012	33.662	0.001	0.001	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.805	-0.896	33.234	-0.161	-0.161	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.009	-0.003	28.189	0.005	0.005	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.026	-0.020	33.074	-0.005	-0.005	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.819	-0.911	36.566	-0.141	-0.141	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.062	-0.027	31.187	-0.005	-0.005	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.045	-0.025	32.839	-0.006	-0.006	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.045	0.035	35.911	0.006	0.006	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.010	-0.016	36.847	0.007	0.007	0.000	0.000	0.000	0.000
253	A	253	LEU	0	-0.010	0.003	33.437	0.002	0.002	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.020	0.003	38.089	0.008	0.008	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.021	-0.015	40.674	0.008	0.008	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.042	-0.021	38.270	0.006	0.006	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.032	-0.031	39.886	0.006	0.006	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.007	0.013	42.831	0.006	0.006	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.041	-0.009	41.388	0.007	0.007	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.062	0.034	41.909	-0.008	-0.008	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.045	0.014	36.778	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.014	-0.016	38.419	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.794	-0.885	40.105	-0.096	-0.096	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.002	0.020	35.879	0.002	0.002	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.055	-0.028	35.489	-0.005	-0.005	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.026	0.026	36.184	0.002	0.002	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.039	0.015	37.560	0.005	0.005	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.021	0.003	30.072	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.925	0.968	32.991	0.076	0.076	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.846	-0.927	34.503	-0.073	-0.073	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.020	-0.003	31.982	0.003	0.003	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.054	-0.016	28.253	0.000	0.000	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.077	-0.040	30.790	0.010	0.010	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.085	-0.045	33.423	0.014	0.014	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.012	0.024	30.931	0.003	0.003	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.009	-0.011	29.650	0.003	0.003	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.051	-0.031	32.648	0.000	0.000	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.006	0.004	32.549	0.005	0.005	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.864	0.949	33.528	0.100	0.100	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.011	-0.014	31.091	-0.008	-0.008	0.000	0.000	0.000	0.000
281	A	281	ILE	0	0.015	0.024	31.487	0.011	0.011	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.027	-0.013	31.048	-0.016	-0.016	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.024	-0.004	30.587	-0.016	-0.016	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.053	-0.031	25.933	0.000	0.000	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.027	-0.014	27.100	0.018	0.018	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.056	-0.020	22.007	0.016	0.016	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.010	-0.018	26.139	-0.005	-0.005	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.827	-0.883	23.921	-0.377	-0.377	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.753	-0.827	21.536	-0.388	-0.388	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.838	-0.918	18.301	-0.653	-0.653	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.031	-0.011	22.575	-0.021	-0.021	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.005	0.008	24.213	0.031	0.031	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.043	-0.013	26.770	0.006	0.006	0.000	0.000	0.000	0.000
294	A	294	PHE	0	-0.010	0.004	28.451	0.010	0.010	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.802	-0.869	24.957	-0.391	-0.391	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.013	0.008	28.385	0.007	0.007	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.028	0.015	31.218	0.012	0.012	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.892	0.937	26.755	0.340	0.340	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.019	-0.006	28.420	0.016	0.016	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.095	-0.046	32.359	0.010	0.010	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.035	-0.026	35.579	0.011	0.011	0.000	0.000	0.000	0.000
302	A	302	GLY	0	0.015	0.014	35.857	0.010	0.010	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.084	-0.028	32.596	0.002	0.002	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.942	-0.962	31.846	-0.293	-0.293	0.000	0.000	0.000	0.000
305	A	1101	HOH	0	-0.056	-0.080	14.153	-0.027	-0.027	0.000	0.000	0.000	0.000
306	A	1102	HOH	0	-0.055	-0.074	9.835	-0.051	-0.051	0.000	0.000	0.000	0.000
307	A	1107	HOH	0	-0.026	-0.045	18.275	0.011	0.011	0.000	0.000	0.000	0.000
308	A	1110	HOH	0	-0.060	-0.054	7.688	0.119	0.119	0.000	0.000	0.000	0.000
309	A	1112	HOH	0	-0.010	-0.032	5.629	-0.072	-0.072	0.000	0.000	0.000	0.000
310	A	1114	HOH	0	-0.038	-0.052	20.421	-0.011	-0.011	0.000	0.000	0.000	0.000
311	A	1116	HOH	0	0.006	0.005	19.258	0.014	0.014	0.000	0.000	0.000	0.000
312	A	1117	HOH	0	-0.030	-0.056	26.563	-0.011	-0.011	0.000	0.000	0.000	0.000
313	A	1118	HOH	0	-0.014	0.009	25.640	0.010	0.010	0.000	0.000	0.000	0.000
314	A	1123	HOH	0	-0.047	-0.069	17.658	0.013	0.013	0.000	0.000	0.000	0.000
315	A	1124	HOH	0	-0.034	-0.035	43.523	0.001	0.001	0.000	0.000	0.000	0.000
316	A	1127	HOH	0	-0.073	-0.067	26.625	0.011	0.011	0.000	0.000	0.000	0.000
317	A	1128	HOH	0	-0.077	-0.048	37.875	0.004	0.004	0.000	0.000	0.000	0.000
318	A	1133	HOH	0	-0.024	-0.028	20.576	0.003	0.003	0.000	0.000	0.000	0.000
319	A	1137	HOH	0	0.000	0.001	22.793	-0.011	-0.011	0.000	0.000	0.000	0.000
320	A	1140	HOH	0	0.023	-0.001	10.284	0.059	0.059	0.000	0.000	0.000	0.000
321	A	1141	HOH	0	-0.015	-0.019	10.822	-0.084	-0.084	0.000	0.000	0.000	0.000
322	A	1145	HOH	0	0.000	-0.013	21.664	0.008	0.008	0.000	0.000	0.000	0.000
323	A	1151	HOH	0	-0.026	-0.023	47.694	0.001	0.001	0.000	0.000	0.000	0.000
324	A	1153	HOH	0	-0.012	-0.017	21.156	0.014	0.014	0.000	0.000	0.000	0.000
325	A	1154	HOH	0	-0.014	-0.018	24.329	0.014	0.014	0.000	0.000	0.000	0.000
326	A	1156	HOH	0	0.024	0.006	22.908	-0.005	-0.005	0.000	0.000	0.000	0.000
327	A	1157	HOH	0	-0.041	-0.035	39.256	0.001	0.001	0.000	0.000	0.000	0.000
328	A	1160	HOH	0	0.024	0.019	15.683	-0.019	-0.019	0.000	0.000	0.000	0.000
329	A	1161	HOH	0	-0.023	-0.016	15.543	-0.046	-0.046	0.000	0.000	0.000	0.000
330	A	1163	HOH	0	0.058	0.035	30.250	-0.006	-0.006	0.000	0.000	0.000	0.000
331	A	1166	HOH	0	-0.015	-0.012	23.051	-0.005	-0.005	0.000	0.000	0.000	0.000
332	A	1168	HOH	0	-0.044	-0.025	40.490	0.000	0.000	0.000	0.000	0.000	0.000
333	A	1169	HOH	0	-0.011	-0.010	15.368	0.017	0.017	0.000	0.000	0.000	0.000
334	A	1174	HOH	0	-0.004	-0.001	26.804	0.008	0.008	0.000	0.000	0.000	0.000
335	A	1175	HOH	0	-0.008	-0.008	18.863	0.015	0.015	0.000	0.000	0.000	0.000
336	A	1178	HOH	0	-0.009	-0.012	21.071	0.002	0.002	0.000	0.000	0.000	0.000
337	A	1186	HOH	0	0.018	0.012	24.825	0.011	0.011	0.000	0.000	0.000	0.000
338	A	1187	HOH	0	0.041	0.025	13.788	-0.047	-0.047	0.000	0.000	0.000	0.000
339	A	1191	HOH	0	0.033	0.015	12.183	-0.036	-0.036	0.000	0.000	0.000	0.000
340	A	1194	HOH	0	0.020	0.010	42.049	0.001	0.001	0.000	0.000	0.000	0.000
341	A	1202	HOH	0	0.024	0.014	26.623	-0.011	-0.011	0.000	0.000	0.000	0.000
342	A	1210	HOH	0	0.002	0.003	46.024	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	1212	HOH	0	-0.012	-0.005	13.044	0.023	0.023	0.000	0.000	0.000	0.000
344	A	1215	HOH	0	-0.003	-0.003	20.961	-0.016	-0.016	0.000	0.000	0.000	0.000
345	A	1216	HOH	0	0.073	0.069	25.448	0.001	0.001	0.000	0.000	0.000	0.000
346	A	1218	HOH	0	0.082	0.071	22.165	-0.009	-0.009	0.000	0.000	0.000	0.000
347	A	1220	HOH	0	0.028	0.014	40.509	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	1222	HOH	0	0.027	0.011	24.363	-0.008	-0.008	0.000	0.000	0.000	0.000
349	A	1226	HOH	0	0.021	0.010	26.590	-0.003	-0.003	0.000	0.000	0.000	0.000
350	A	1247	HOH	0	0.005	0.002	7.256	0.199	0.199	0.000	0.000	0.000	0.000
351	A	1248	HOH	0	-0.007	-0.002	46.603	0.001	0.001	0.000	0.000	0.000	0.000
352	A	1249	HOH	0	0.011	0.003	22.295	-0.013	-0.013	0.000	0.000	0.000	0.000
353	A	1250	HOH	0	-0.004	-0.001	42.248	0.002	0.002	0.000	0.000	0.000	0.000
354	A	1260	HOH	0	-0.003	-0.001	45.886	0.000	0.000	0.000	0.000	0.000	0.000
355	A	1266	HOH	0	-0.052	-0.060	25.805	0.007	0.007	0.000	0.000	0.000	0.000
356	A	1267	HOH	0	0.006	0.002	26.814	-0.005	-0.005	0.000	0.000	0.000	0.000
357	A	1268	HOH	0	0.011	0.002	24.469	-0.013	-0.013	0.000	0.000	0.000	0.000
358	A	1269	HOH	0	-0.006	-0.003	26.662	0.009	0.009	0.000	0.000	0.000	0.000
359	A	1270	HOH	0	-0.029	-0.023	11.804	0.012	0.012	0.000	0.000	0.000	0.000
360	A	1273	HOH	0	-0.090	-0.091	23.051	0.010	0.010	0.000	0.000	0.000	0.000
361	A	1280	HOH	0	-0.044	-0.055	27.010	0.004	0.004	0.000	0.000	0.000	0.000
362	A	1281	HOH	0	0.024	0.016	30.994	0.000	0.000	0.000	0.000	0.000	0.000
363	A	1285	HOH	0	0.032	0.020	24.653	-0.002	-0.002	0.000	0.000	0.000	0.000
364	A	1286	HOH	0	0.004	0.001	21.390	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	1288	HOH	0	-0.001	0.000	3.516	-0.502	0.099	0.029	-0.221	-0.409	0.002
366	A	1291	HOH	0	-0.024	-0.016	30.608	-0.003	-0.003	0.000	0.000	0.000	0.000
367	A	1295	HOH	0	0.008	0.002	38.233	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #368(A:1001:UGS )