FMO DATABASE

FMODB ID: GQ211

Calculation Name: 5RGU-A-Xray89

Preferred Name:

Target Type:

Ligand Name: n-(3-{[(2r)-4-oxoazetidin-2-yl]oxy}phenyl)-2-(pyrimidin-5-yl)acetamide

ligand 3-letter code: UGD

PDB ID: 5RGU

Chain ID: A

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-07-06

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	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	353
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4533744.376936
FMO2-HF: Nuclear repulsion	4407938.423761
FMO2-HF: Total energy	-125805.953175
FMO2-MP2: Total energy	-126159.571531

3D Structure

Snapshot

Ligand structure

UGD

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.
-93.781	-64.207	68.258	-28.572	-69.262	-0.018

Interactive mode: IFIE and PIEDA for fragment #353(A:1001:UGD )

Summations of interaction energy for fragment #353(A:1001:UGD )

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.
-93.781	-64.207	68.258	-28.572	-69.262	0.018

Interaction energy analysis for fragmet #353(A:1001:UGD )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.017 / q_NPA : 0.019

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	0.010	0.007	34.438	-0.001	-0.001	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.051	-0.018	30.933	-0.006	-0.006	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.010	-0.003	25.779	-0.005	-0.005	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.954	0.967	23.119	-0.255	-0.255	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.923	0.964	17.336	-0.676	-0.676	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.049	-0.018	20.482	-0.012	-0.012	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.014	0.016	17.976	0.029	0.029	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.014	-0.007	19.936	-0.040	-0.040	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.008	-0.004	20.673	-0.006	-0.006	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.010	-0.029	18.365	0.007	0.007	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.037	0.031	20.066	-0.039	-0.039	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.882	0.934	22.420	0.044	0.044	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.049	0.039	16.206	-0.047	-0.047	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.794	-0.873	18.017	-0.178	-0.178	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.035	-0.001	19.058	-0.064	-0.064	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.053	-0.022	18.408	-0.019	-0.019	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.044	0.015	12.447	-0.035	-0.035	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.012	-0.002	15.416	0.026	0.026	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.011	-0.003	13.077	-0.142	-0.142	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.012	-0.014	11.999	0.143	0.143	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.039	0.026	11.629	-0.353	-0.353	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.052	-0.006	11.710	0.322	0.322	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.006	0.005	12.330	-0.218	-0.218	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.025	-0.007	11.040	0.208	0.208	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.034	0.009	6.898	-0.065	-0.065	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.003	-0.010	9.039	0.392	0.392	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.049	-0.023	6.054	-0.527	-0.527	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.056	-0.034	7.991	0.670	0.670	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.032	0.008	10.579	-0.261	-0.261	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.005	-0.004	13.330	0.162	0.162	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.016	-0.017	15.703	-0.040	-0.040	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.008	0.008	19.279	0.079	0.079	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.782	-0.874	21.846	-0.352	-0.352	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.866	-0.932	24.458	-0.471	-0.471	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.008	0.004	18.750	-0.052	-0.052	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.003	-0.001	15.583	0.027	0.027	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.016	-0.021	14.474	-0.093	-0.093	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.022	0.003	10.309	0.105	0.105	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.032	0.026	5.891	0.201	0.201	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.840	0.893	6.802	2.270	2.270	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.083	-0.056	2.728	-3.236	-1.096	1.441	-0.778	-2.803	-0.002
42	A	42	VAL	0	0.030	0.010	5.566	-0.365	-0.365	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.056	-0.043	7.964	0.376	0.376	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.074	-0.019	6.018	0.611	0.611	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.003	-0.013	8.384	-0.517	-0.517	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.003	-0.044	6.678	-0.232	-0.232	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.859	-0.891	7.721	-1.618	-1.618	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.816	-0.904	9.015	-1.851	-1.851	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.013	-0.001	2.439	-1.062	-1.981	5.166	-0.804	-3.444	0.005
50	A	50	LEU	0	0.002	0.017	5.202	0.020	0.020	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.076	-0.055	7.623	0.158	0.158	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.017	0.038	5.650	0.219	0.219	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.010	-0.012	8.993	-0.017	-0.017	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.028	-0.041	4.105	-0.015	0.158	0.000	-0.015	-0.158	0.000
55	A	55	GLU	-1	-0.866	-0.940	10.900	-0.968	-0.968	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.894	-0.932	14.543	-0.830	-0.830	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.060	-0.046	10.017	0.057	0.057	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.014	-0.013	13.471	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.008	0.015	14.933	0.084	0.084	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.873	0.942	17.162	0.918	0.918	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.877	0.971	13.185	1.827	1.827	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.002	-0.006	17.971	0.114	0.114	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.016	0.009	19.364	-0.130	-0.130	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.068	0.052	20.409	-0.022	-0.022	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.005	0.004	17.430	0.038	0.038	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.012	0.018	12.928	-0.139	-0.139	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.015	-0.008	16.537	0.160	0.160	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.027	0.018	16.403	-0.135	-0.135	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.024	-0.012	17.332	0.120	0.120	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.060	0.036	18.005	-0.038	-0.038	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.035	0.012	19.685	0.057	0.057	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.050	-0.039	20.773	-0.009	-0.009	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.024	0.013	23.054	0.012	0.012	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.014	-0.009	19.493	-0.016	-0.016	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.010	0.009	20.678	0.053	0.053	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.896	0.957	22.688	0.444	0.444	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.031	0.015	19.176	0.024	0.024	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.029	-0.021	22.426	0.018	0.018	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.012	-0.007	22.510	0.047	0.047	0.000	0.000	0.000	0.000
80	A	80	HIS	1	0.861	0.929	16.703	0.975	0.975	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.018	0.005	17.620	0.063	0.063	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.021	0.022	11.718	-0.226	-0.226	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.013	0.014	13.895	0.105	0.105	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.017	-0.011	12.613	-0.041	-0.041	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.044	-0.012	7.144	-0.214	-0.214	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.012	0.020	8.397	-0.433	-0.433	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.033	-0.015	10.927	0.148	0.148	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.909	0.962	13.163	0.699	0.699	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.024	-0.035	14.410	0.031	0.031	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.868	0.949	18.084	0.512	0.512	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.002	-0.012	20.799	-0.025	-0.025	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.893	-0.961	23.425	-0.463	-0.463	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.033	-0.009	26.113	0.053	0.053	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.023	-0.003	25.754	-0.033	-0.033	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.003	0.000	21.849	0.037	0.037	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.027	0.026	25.350	0.034	0.034	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.890	0.952	24.084	0.366	0.366	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.015	0.023	23.843	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	99	PRO	0	0.000	0.018	22.744	0.025	0.025	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.881	0.915	25.624	0.057	0.057	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.050	-0.039	22.062	0.014	0.014	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.963	0.975	23.062	0.007	0.007	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.014	0.017	19.295	0.009	0.009	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.009	-0.002	20.101	0.011	0.011	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.823	0.889	14.388	-0.145	-0.145	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.041	-0.015	16.385	0.002	0.002	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.052	0.015	19.414	0.066	0.066	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.023	0.010	17.455	0.015	0.015	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.022	0.002	19.164	-0.079	-0.079	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.029	0.002	20.523	-0.083	-0.083	0.000	0.000	0.000	0.000
111	A	111	THR	0	0.006	-0.018	18.450	0.080	0.080	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.032	-0.010	12.449	-0.085	-0.085	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.030	0.021	16.285	0.056	0.056	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.016	0.011	9.687	-0.044	-0.044	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.002	0.015	13.056	-0.019	-0.019	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.035	0.030	8.738	-0.043	-0.043	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.057	-0.017	9.367	-0.112	-0.112	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.054	0.024	6.190	0.059	0.059	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.002	-0.002	10.478	-0.104	-0.104	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.043	0.016	12.151	0.117	0.117	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.065	-0.017	14.067	0.156	0.156	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.004	-0.025	13.650	0.009	0.009	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.050	-0.021	11.543	0.020	0.020	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.018	0.007	13.266	0.032	0.032	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.011	-0.004	13.383	0.016	0.016	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.004	0.000	7.840	0.065	0.065	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.016	0.008	14.772	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.020	0.002	12.106	0.103	0.103	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.040	0.004	14.807	-0.134	-0.134	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.032	0.026	13.020	0.247	0.247	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.756	0.845	13.898	-1.342	-1.342	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.039	0.008	15.591	0.004	0.004	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.047	0.007	11.927	-0.065	-0.065	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.007	-0.026	11.549	0.194	0.194	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.003	0.000	8.277	0.091	0.091	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.006	-0.013	8.976	-0.443	-0.443	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.882	0.937	9.407	-1.055	-1.055	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.025	0.016	7.643	-0.322	-0.322	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.018	-0.018	6.376	-0.183	-0.183	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.045	-0.026	3.060	-1.479	0.023	0.319	-0.527	-1.294	0.004
141	A	141	LEU	0	0.079	0.049	2.366	-6.608	-4.783	2.111	-1.329	-2.607	-0.012
142	A	142	ASN	0	0.037	0.015	2.526	-8.002	-4.249	3.120	-1.904	-4.969	-0.009
143	A	143	GLY	0	0.052	0.023	4.021	0.483	0.774	0.026	0.073	-0.389	0.001
144	A	144	SER	0	-0.019	-0.013	3.317	-0.011	0.999	0.101	-0.355	-0.757	0.003
145	A	145	CYS	0	-0.047	0.001	2.633	-2.119	-1.781	2.893	-0.860	-2.372	0.001
146	A	146	GLY	0	0.069	0.019	4.953	-0.130	-0.051	0.000	-0.009	-0.070	0.000
147	A	147	SER	0	-0.050	-0.020	7.410	0.236	0.236	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.027	-0.023	9.173	0.111	0.111	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.013	-0.017	11.840	0.128	0.128	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.027	-0.032	13.857	-0.119	-0.119	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.035	0.010	17.579	0.068	0.068	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.047	-0.018	21.068	-0.052	-0.052	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.923	-0.948	24.125	0.087	0.087	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.061	0.028	27.579	-0.030	-0.030	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.864	-0.922	28.363	-0.066	-0.066	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.015	0.001	25.665	-0.035	-0.035	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.002	-0.005	20.129	0.031	0.031	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.031	-0.011	21.707	-0.041	-0.041	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.054	0.012	16.455	0.050	0.050	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.004	0.017	15.585	-0.030	-0.030	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.010	0.027	7.097	-0.157	-0.157	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.043	0.046	9.016	-0.210	-0.210	0.000	0.000	0.000	0.000
163	A	163	HIS	0	-0.007	-0.010	2.049	-12.379	-12.690	7.253	-2.783	-4.160	0.029
164	A	164	HIS	0	-0.028	-0.021	4.418	-2.444	-2.102	0.000	-0.034	-0.309	0.000
165	A	165	MET	0	-0.013	0.003	1.993	-10.986	-6.487	9.443	-3.920	-10.021	0.019
166	A	166	GLU	-1	-0.803	-0.890	2.038	-12.066	-9.179	8.406	-3.246	-8.046	0.003
167	A	167	LEU	0	-0.039	-0.009	2.328	-11.466	-7.438	5.934	-4.403	-5.559	-0.003
168	A	168	PRO	0	0.024	0.002	2.307	-2.802	-4.613	4.839	-0.045	-2.982	0.015
169	A	169	THR	0	-0.037	-0.011	5.266	-1.406	-1.366	0.000	-0.006	-0.034	0.000
170	A	170	GLY	0	0.033	0.033	6.612	-0.837	-0.837	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.040	-0.002	6.912	-0.643	-0.643	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.023	-0.027	3.315	0.972	1.770	0.021	-0.196	-0.623	0.001
173	A	173	ALA	0	0.032	0.011	5.224	-0.748	-0.748	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.037	0.002	6.398	0.173	0.173	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.030	-0.009	8.399	-0.099	-0.099	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.726	-0.843	11.012	-0.082	-0.082	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.044	-0.043	13.431	-0.184	-0.184	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.885	-0.906	15.704	-0.361	-0.361	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.017	-0.005	11.480	-0.079	-0.079	0.000	0.000	0.000	0.000
180	A	180	ASN	0	0.001	-0.013	10.943	-0.207	-0.207	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.033	0.002	4.899	-0.048	-0.048	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.063	-0.009	10.896	0.067	0.067	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.031	-0.002	10.893	0.247	0.247	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.021	-0.001	9.095	-0.346	-0.346	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.025	-0.002	5.452	0.056	0.056	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.068	0.032	5.067	-0.268	-0.268	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.693	-0.781	2.590	-7.471	-5.937	0.541	-0.654	-1.422	-0.001
188	A	188	ARG	1	0.885	0.948	2.613	0.384	1.965	0.985	-0.347	-2.219	-0.006
189	A	189	GLN	0	0.001	-0.004	2.251	-10.616	-7.523	7.828	-3.819	-7.103	-0.022
190	A	190	THR	0	-0.010	-0.022	2.074	1.474	0.485	2.079	0.800	-1.890	0.000
191	A	191	ALA	0	0.005	-0.009	2.538	-0.099	0.835	1.931	-1.006	-1.859	-0.017
192	A	192	GLN	0	0.001	0.010	1.941	-4.392	-2.176	3.792	-2.264	-3.744	0.009
193	A	193	ALA	0	0.015	0.006	3.633	3.819	4.360	0.029	-0.141	-0.428	0.000
194	A	194	ALA	0	0.009	0.006	6.333	-0.928	-0.928	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.020	0.011	8.471	-0.317	-0.317	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.011	-0.008	12.161	0.170	0.170	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.821	-0.880	14.006	1.554	1.554	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.027	-0.039	15.694	-0.053	-0.053	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.029	-0.014	19.138	0.023	0.023	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.010	-0.002	19.654	-0.058	-0.058	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.008	-0.037	23.237	-0.034	-0.034	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.018	0.004	26.429	-0.034	-0.034	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.006	-0.001	22.102	-0.082	-0.082	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.012	0.030	25.283	-0.028	-0.028	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.001	-0.004	27.137	-0.034	-0.034	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.016	0.019	27.954	-0.030	-0.030	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.014	0.001	26.087	-0.021	-0.021	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.005	0.002	28.377	-0.019	-0.019	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.028	-0.045	31.554	-0.018	-0.018	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.026	0.017	29.712	-0.021	-0.021	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.003	0.004	31.126	-0.018	-0.018	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.031	-0.010	32.641	-0.019	-0.019	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.053	-0.026	34.064	-0.014	-0.014	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.054	-0.043	32.275	-0.024	-0.024	0.000	0.000	0.000	0.000
215	A	215	GLY	0	0.001	0.015	35.065	-0.007	-0.007	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.859	-0.931	32.829	0.277	0.277	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.972	0.967	35.715	-0.188	-0.188	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.031	-0.013	32.816	0.000	0.000	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.004	0.000	33.922	0.000	0.000	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.020	0.005	37.192	0.005	0.005	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.010	0.010	39.673	-0.017	-0.017	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.910	0.946	42.126	-0.191	-0.191	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.028	-0.010	41.585	-0.010	-0.010	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.049	-0.001	41.904	0.003	0.003	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.022	-0.033	37.267	0.010	0.010	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.000	0.003	39.160	-0.010	-0.010	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.049	0.021	34.004	0.015	0.015	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.019	-0.014	34.696	0.030	0.030	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.830	-0.886	35.179	0.333	0.333	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.027	0.013	30.263	0.019	0.019	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.042	0.008	30.882	0.049	0.049	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.042	0.001	30.461	0.033	0.033	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.009	-0.007	31.199	0.028	0.028	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.005	-0.002	28.158	0.034	0.034	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.021	0.005	25.905	0.051	0.051	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.867	0.938	25.864	-0.458	-0.458	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.025	-0.021	26.086	0.012	0.012	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.024	0.000	20.924	0.047	0.047	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.035	0.006	22.171	0.037	0.037	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.891	-0.903	21.009	0.793	0.793	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.006	0.014	24.300	-0.051	-0.051	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.021	-0.013	27.473	0.000	0.000	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.036	-0.005	29.364	-0.028	-0.028	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.008	-0.031	32.020	0.006	0.006	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.854	-0.916	31.454	0.258	0.258	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.003	0.006	26.922	-0.011	-0.011	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.014	-0.007	31.882	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.810	-0.898	35.416	0.204	0.204	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.054	-0.024	30.291	-0.010	-0.010	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.037	-0.018	31.153	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.030	0.029	34.540	-0.009	-0.009	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.010	-0.016	35.647	-0.008	-0.008	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.009	0.012	31.502	-0.007	-0.007	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.042	-0.028	36.220	-0.005	-0.005	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.040	-0.025	38.909	-0.009	-0.009	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.043	-0.022	36.226	-0.005	-0.005	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.032	-0.035	37.256	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.006	0.014	40.440	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.027	0.006	39.110	0.001	0.001	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.070	0.054	40.037	0.007	0.007	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.046	0.013	35.760	0.011	0.011	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.003	0.001	37.536	0.017	0.017	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.749	-0.828	39.178	0.231	0.231	0.000	0.000	0.000	0.000
264	A	264	MET	0	0.000	0.021	34.515	0.011	0.011	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.060	-0.030	34.717	0.025	0.025	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.033	0.023	35.475	0.020	0.020	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.007	-0.012	36.525	0.002	0.002	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.006	-0.003	29.761	0.011	0.011	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.862	0.937	33.119	-0.305	-0.305	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.834	-0.902	34.555	0.333	0.333	0.000	0.000	0.000	0.000
271	A	271	LEU	0	0.002	0.007	31.854	0.007	0.007	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.062	-0.022	28.217	0.022	0.022	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.086	-0.046	31.502	0.019	0.019	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.082	-0.042	34.054	-0.012	-0.012	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.011	0.021	31.585	-0.006	-0.006	0.000	0.000	0.000	0.000
276	A	276	MET	0	0.002	-0.005	28.560	-0.025	-0.025	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.050	-0.021	32.502	-0.033	-0.033	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.038	0.023	32.167	-0.018	-0.018	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.869	0.961	33.015	-0.321	-0.321	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.000	-0.009	28.877	0.020	0.020	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.018	0.006	29.258	-0.024	-0.024	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.026	-0.019	27.973	0.019	0.019	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.033	-0.006	27.016	0.013	0.013	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.011	-0.015	23.299	0.018	0.018	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.014	-0.009	25.244	-0.021	-0.021	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.054	-0.015	20.574	0.019	0.019	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.001	-0.011	25.193	-0.029	-0.029	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.826	-0.878	21.033	0.660	0.660	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.731	-0.812	20.090	0.855	0.855	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.817	-0.894	15.758	0.999	0.999	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.020	0.001	20.314	-0.039	-0.039	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.005	0.003	22.978	-0.015	-0.015	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.035	-0.011	25.392	-0.025	-0.025	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.014	0.004	27.212	-0.023	-0.023	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.684	-0.766	23.198	0.364	0.364	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.006	0.009	26.535	-0.018	-0.018	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.031	0.019	29.062	-0.021	-0.021	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.895	0.965	24.253	-0.260	-0.260	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.019	-0.003	25.047	-0.021	-0.021	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.040	-0.023	29.359	-0.009	-0.009	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.078	-0.048	32.724	-0.015	-0.015	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.015	0.003	31.976	-0.013	-0.013	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.088	-0.051	30.335	-0.013	-0.013	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.926	-0.951	29.704	0.063	0.063	0.000	0.000	0.000	0.000
305	A	1104	HOH	0	0.001	-0.011	21.187	-0.034	-0.034	0.000	0.000	0.000	0.000
306	A	1106	HOH	0	-0.010	-0.006	24.427	0.021	0.021	0.000	0.000	0.000	0.000
307	A	1111	HOH	0	-0.005	-0.022	12.316	-0.006	-0.006	0.000	0.000	0.000	0.000
308	A	1112	HOH	0	-0.022	-0.019	22.865	0.005	0.005	0.000	0.000	0.000	0.000
309	A	1116	HOH	0	-0.030	-0.035	43.951	0.001	0.001	0.000	0.000	0.000	0.000
310	A	1117	HOH	0	0.016	0.008	22.966	0.002	0.002	0.000	0.000	0.000	0.000
311	A	1119	HOH	0	0.003	0.002	28.078	0.012	0.012	0.000	0.000	0.000	0.000
312	A	1124	HOH	0	-0.060	-0.058	23.005	0.004	0.004	0.000	0.000	0.000	0.000
313	A	1128	HOH	0	-0.045	-0.037	8.808	-0.041	-0.041	0.000	0.000	0.000	0.000
314	A	1129	HOH	0	-0.033	-0.029	28.479	0.008	0.008	0.000	0.000	0.000	0.000
315	A	1130	HOH	0	-0.006	-0.006	23.517	0.001	0.001	0.000	0.000	0.000	0.000
316	A	1132	HOH	0	-0.043	-0.048	21.011	-0.010	-0.010	0.000	0.000	0.000	0.000
317	A	1133	HOH	0	-0.004	-0.004	21.988	0.021	0.021	0.000	0.000	0.000	0.000
318	A	1134	HOH	0	-0.014	-0.015	21.580	-0.008	-0.008	0.000	0.000	0.000	0.000
319	A	1137	HOH	0	-0.045	-0.046	5.115	-0.350	-0.350	0.000	0.000	0.000	0.000
320	A	1142	HOH	0	-0.005	-0.026	24.164	-0.015	-0.015	0.000	0.000	0.000	0.000
321	A	1144	HOH	0	-0.021	-0.048	24.237	0.007	0.007	0.000	0.000	0.000	0.000
322	A	1145	HOH	0	-0.028	-0.031	15.256	0.065	0.065	0.000	0.000	0.000	0.000
323	A	1146	HOH	0	-0.017	-0.025	9.721	0.017	0.017	0.000	0.000	0.000	0.000
324	A	1147	HOH	0	-0.061	-0.052	23.570	-0.011	-0.011	0.000	0.000	0.000	0.000
325	A	1148	HOH	0	-0.006	-0.002	22.304	-0.019	-0.019	0.000	0.000	0.000	0.000
326	A	1151	HOH	0	-0.063	-0.045	21.476	0.002	0.002	0.000	0.000	0.000	0.000
327	A	1152	HOH	0	-0.016	-0.017	24.164	-0.011	-0.011	0.000	0.000	0.000	0.000
328	A	1157	HOH	0	0.034	0.025	33.138	0.009	0.009	0.000	0.000	0.000	0.000
329	A	1163	HOH	0	-0.033	-0.036	13.689	0.089	0.089	0.000	0.000	0.000	0.000
330	A	1166	HOH	0	-0.040	-0.039	42.316	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	1171	HOH	0	-0.036	-0.033	34.312	-0.004	-0.004	0.000	0.000	0.000	0.000
332	A	1176	HOH	0	-0.011	-0.010	9.812	-0.078	-0.078	0.000	0.000	0.000	0.000
333	A	1177	HOH	0	-0.030	-0.036	17.799	-0.035	-0.035	0.000	0.000	0.000	0.000
334	A	1180	HOH	0	-0.013	-0.017	22.331	-0.010	-0.010	0.000	0.000	0.000	0.000
335	A	1186	HOH	0	0.001	-0.001	26.658	0.013	0.013	0.000	0.000	0.000	0.000
336	A	1190	HOH	0	0.055	0.030	40.393	0.006	0.006	0.000	0.000	0.000	0.000
337	A	1192	HOH	0	-0.011	-0.010	43.532	0.000	0.000	0.000	0.000	0.000	0.000
338	A	1195	HOH	0	-0.009	-0.016	22.798	0.022	0.022	0.000	0.000	0.000	0.000
339	A	1199	HOH	0	-0.007	-0.038	6.624	0.083	0.083	0.000	0.000	0.000	0.000
340	A	1202	HOH	0	0.024	0.016	15.833	-0.035	-0.035	0.000	0.000	0.000	0.000
341	A	1203	HOH	0	-0.064	-0.058	38.664	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	1211	HOH	0	0.009	0.003	39.107	0.006	0.006	0.000	0.000	0.000	0.000
343	A	1216	HOH	0	0.010	0.006	9.147	-0.072	-0.072	0.000	0.000	0.000	0.000
344	A	1222	HOH	0	0.014	0.004	26.547	0.006	0.006	0.000	0.000	0.000	0.000
345	A	1224	HOH	0	-0.057	-0.047	20.583	-0.028	-0.028	0.000	0.000	0.000	0.000
346	A	1226	HOH	0	0.000	-0.010	10.524	-0.007	-0.007	0.000	0.000	0.000	0.000
347	A	1255	HOH	0	-0.033	-0.026	39.646	0.003	0.003	0.000	0.000	0.000	0.000
348	A	1263	HOH	0	-0.031	-0.025	30.037	0.001	0.001	0.000	0.000	0.000	0.000
349	A	1273	HOH	0	-0.051	-0.037	28.906	0.006	0.006	0.000	0.000	0.000	0.000
350	A	1275	HOH	0	-0.048	-0.031	10.501	-0.006	-0.006	0.000	0.000	0.000	0.000
351	A	1278	HOH	0	0.023	0.017	31.404	-0.008	-0.008	0.000	0.000	0.000	0.000
352	A	1285	HOH	0	0.006	0.002	22.443	-0.004	-0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #353(A:1001:UGD )