FMO DATABASE

FMODB ID: Z25JN

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	OptHLSolv
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	-4531817.894754
FMO2-HF: Nuclear repulsion	4406012.936367
FMO2-HF: Total energy	-125804.958387
FMO2-MP2: Total energy	-126158.534557

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.
-92.842	-65.012	69.540	-28.153	-69.219	-0.013

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.
-92.842	-65.012	69.54	-28.153	-69.219	0.013

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 : 0.013 / q_NPA : 0.020

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	0.013	0.009	34.371	-0.001	-0.001	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.049	-0.016	30.897	-0.006	-0.006	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.009	-0.005	26.015	-0.006	-0.006	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.959	0.968	22.635	-0.247	-0.247	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.959	0.986	17.602	-0.611	-0.611	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.054	-0.022	20.444	-0.013	-0.013	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.018	0.019	17.953	0.027	0.027	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.005	-0.007	19.897	-0.040	-0.040	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.010	-0.003	20.665	-0.008	-0.008	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.013	-0.047	18.199	0.001	0.001	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.035	0.031	20.089	-0.043	-0.043	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.939	0.962	22.493	0.085	0.085	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.049	0.039	16.284	-0.049	-0.049	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.768	-0.856	18.107	-0.232	-0.232	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.045	-0.008	19.145	-0.066	-0.066	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.038	-0.021	18.538	-0.016	-0.016	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.048	0.018	12.422	-0.043	-0.043	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.006	0.003	15.519	0.038	0.038	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.011	-0.010	12.970	-0.162	-0.162	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.012	-0.011	11.962	0.158	0.158	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.038	0.029	11.576	-0.384	-0.384	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.046	-0.001	11.710	0.347	0.347	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.017	0.000	12.271	-0.212	-0.212	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.029	-0.008	10.908	0.185	0.185	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.032	0.013	6.715	0.003	0.003	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.000	-0.008	9.017	0.386	0.386	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.055	-0.026	5.976	-0.558	-0.558	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.058	-0.037	8.125	0.752	0.752	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.031	0.007	10.500	-0.301	-0.301	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.001	0.001	13.293	0.176	0.176	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.027	-0.022	15.769	-0.040	-0.040	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.001	0.010	19.388	0.085	0.085	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.793	-0.871	21.898	-0.392	-0.392	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.913	-0.953	24.402	-0.517	-0.517	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.014	0.000	18.659	-0.057	-0.057	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.001	0.000	15.450	0.025	0.025	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.018	-0.031	14.384	-0.099	-0.099	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.010	-0.004	10.102	0.112	0.112	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.035	0.026	5.839	0.243	0.243	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.832	0.899	6.856	2.394	2.394	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.071	-0.040	2.794	-4.205	-1.354	0.970	-0.929	-2.892	-0.003
42	A	42	VAL	0	0.008	0.000	5.562	-0.330	-0.330	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.053	-0.050	7.982	0.415	0.415	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.082	-0.018	5.955	0.578	0.578	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.038	0.037	8.384	-0.531	-0.531	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.024	-0.039	6.806	-0.087	-0.087	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.852	-0.928	7.843	-1.489	-1.489	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.850	-0.926	9.155	-1.749	-1.749	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.014	0.002	2.462	-1.157	-2.025	5.174	-0.853	-3.453	0.004
50	A	50	LEU	0	0.006	0.020	5.111	-0.094	0.076	0.000	-0.004	-0.166	0.000
51	A	51	ASN	0	-0.084	-0.047	7.500	0.080	0.080	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.037	0.051	5.774	0.159	0.159	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.023	0.018	8.994	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.050	-0.031	4.099	-0.095	0.076	0.000	-0.015	-0.157	0.000
55	A	55	GLU	-1	-0.900	-0.951	10.923	-0.976	-0.976	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.917	-0.955	14.614	-0.819	-0.819	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.057	-0.041	9.888	0.053	0.053	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.025	-0.020	13.121	-0.012	-0.012	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.008	0.018	14.972	0.085	0.085	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.876	0.941	17.171	0.919	0.919	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.907	0.982	13.603	1.715	1.715	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.006	-0.010	17.989	0.118	0.118	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.030	0.021	19.373	-0.144	-0.144	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.065	0.054	20.412	-0.029	-0.029	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.021	-0.004	17.468	0.025	0.025	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.016	0.022	12.970	-0.138	-0.138	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.020	-0.012	16.557	0.172	0.172	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.032	0.030	16.351	-0.151	-0.151	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.002	0.004	17.267	0.158	0.158	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.057	0.033	17.934	-0.047	-0.047	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.005	-0.006	19.603	0.063	0.063	0.000	0.000	0.000	0.000
72	A	72	ASN	0	0.003	-0.007	20.706	-0.059	-0.059	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.053	-0.003	22.989	0.016	0.016	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.011	-0.012	19.651	-0.020	-0.020	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.010	0.008	20.387	0.056	0.056	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.908	0.957	22.630	0.482	0.482	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.035	0.017	19.232	0.024	0.024	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.032	-0.024	22.411	0.024	0.024	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.024	-0.012	22.481	0.052	0.052	0.000	0.000	0.000	0.000
80	A	80	HIS	1	0.880	0.928	17.025	1.014	1.014	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.023	-0.001	17.637	0.071	0.071	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.039	0.041	11.936	-0.236	-0.236	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.014	-0.008	13.929	0.112	0.112	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.034	-0.017	12.610	-0.038	-0.038	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.039	-0.019	7.178	-0.216	-0.216	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.023	0.026	8.434	-0.523	-0.523	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.031	-0.016	10.763	0.192	0.192	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.942	0.984	13.106	0.766	0.766	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.025	-0.032	14.673	0.043	0.043	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.949	0.988	18.044	0.563	0.563	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.003	-0.012	20.772	-0.024	-0.024	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.901	-0.968	23.392	-0.488	-0.488	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.036	-0.003	26.074	0.055	0.055	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.027	0.001	25.712	-0.037	-0.037	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.012	-0.014	21.932	0.042	0.042	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.029	0.026	25.435	0.036	0.036	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.908	0.977	24.392	0.389	0.389	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.012	0.020	24.029	-0.013	-0.013	0.000	0.000	0.000	0.000
99	A	99	PRO	0	0.006	0.025	22.746	0.029	0.029	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.967	0.975	25.655	0.091	0.091	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.039	-0.031	22.169	0.006	0.006	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.972	0.981	23.056	0.052	0.052	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.015	0.023	19.245	0.002	0.002	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.008	-0.004	20.048	0.017	0.017	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.847	0.921	14.573	-0.131	-0.131	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.055	-0.022	16.341	0.010	0.010	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.049	0.013	19.393	0.065	0.065	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.030	0.012	17.539	0.010	0.010	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.034	0.005	19.311	-0.077	-0.077	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.021	0.001	20.318	-0.085	-0.085	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.027	-0.034	18.352	0.073	0.073	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.030	-0.011	12.389	-0.088	-0.088	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.030	0.017	16.262	0.061	0.061	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.011	0.010	9.612	-0.057	-0.057	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.004	0.017	13.042	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.021	0.020	8.802	-0.059	-0.059	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.047	0.008	9.417	-0.086	-0.086	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.049	0.028	6.237	0.052	0.052	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.011	-0.008	10.413	-0.088	-0.088	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.036	0.015	12.075	0.127	0.127	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.063	-0.017	14.053	0.167	0.167	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.036	-0.025	13.732	0.003	0.003	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.058	-0.030	11.483	0.030	0.030	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.015	0.008	13.274	0.042	0.042	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.008	-0.002	13.366	0.004	0.004	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.002	0.002	8.086	0.073	0.073	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.031	0.023	14.737	-0.018	-0.018	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.030	0.002	12.011	0.110	0.110	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.055	0.008	14.753	-0.134	-0.134	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.038	0.024	13.117	0.237	0.237	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.761	0.865	14.042	-1.307	-1.307	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.035	0.009	15.722	0.005	0.005	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.044	0.008	12.049	-0.063	-0.063	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.018	-0.030	11.662	0.196	0.196	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.010	-0.008	8.511	0.052	0.052	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.011	-0.011	9.012	-0.428	-0.428	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.904	0.959	9.363	-0.999	-0.999	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.036	0.015	7.595	-0.320	-0.320	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.028	-0.016	6.372	-0.142	-0.142	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.050	-0.035	2.966	-1.654	-0.135	0.353	-0.517	-1.355	0.004
141	A	141	LEU	0	0.062	0.040	2.368	-6.339	-4.479	2.193	-1.392	-2.662	-0.013
142	A	142	ASN	0	0.044	0.002	2.662	-8.146	-4.161	2.189	-1.814	-4.360	-0.005
143	A	143	GLY	0	0.039	0.019	3.751	0.661	0.801	0.036	0.231	-0.408	0.001
144	A	144	SER	0	-0.007	0.006	3.345	-0.195	0.710	0.064	-0.313	-0.657	0.003
145	A	145	CYS	0	-0.039	0.022	2.733	-2.236	-1.894	2.945	-0.846	-2.441	0.000
146	A	146	GLY	0	0.069	0.020	5.050	-0.029	0.045	0.000	-0.006	-0.067	0.000
147	A	147	SER	0	-0.062	-0.049	7.475	0.308	0.308	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.022	-0.018	9.186	0.092	0.092	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.005	-0.013	11.851	0.144	0.144	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.025	-0.030	13.830	-0.119	-0.119	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.044	0.018	17.557	0.082	0.082	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.040	-0.016	21.037	-0.054	-0.054	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.921	-0.950	24.112	0.082	0.082	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.029	0.017	27.557	-0.029	-0.029	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.924	-0.971	28.438	-0.082	-0.082	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.073	-0.035	25.716	-0.037	-0.037	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.008	-0.011	20.072	0.031	0.031	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.030	-0.011	21.679	-0.042	-0.042	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.044	0.009	16.480	0.049	0.049	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.013	0.020	15.531	-0.024	-0.024	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.029	0.027	6.890	-0.136	-0.136	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.046	0.049	8.938	-0.207	-0.207	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.001	-0.004	2.069	-12.446	-12.517	6.643	-2.593	-3.979	0.028
164	A	164	HIS	0	-0.058	-0.030	4.261	-2.762	-2.399	0.001	-0.037	-0.328	0.000
165	A	165	MET	0	-0.006	-0.008	2.058	-12.792	-8.565	11.471	-4.119	-11.579	0.018
166	A	166	GLU	-1	-0.836	-0.914	2.066	-8.473	-5.348	6.492	-2.601	-7.016	0.012
167	A	167	LEU	0	-0.055	-0.011	2.162	-12.423	-9.517	7.265	-4.416	-5.754	-0.015
168	A	168	PRO	0	0.034	0.004	2.204	-3.350	-4.531	4.639	-0.739	-2.719	0.018
169	A	169	THR	0	-0.038	-0.015	5.385	-1.159	-1.117	0.000	-0.005	-0.038	0.000
170	A	170	GLY	0	0.032	0.033	6.583	-0.720	-0.720	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.044	0.000	6.868	-0.504	-0.504	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.010	-0.011	3.240	0.600	1.581	0.046	-0.270	-0.757	0.001
173	A	173	ALA	0	0.033	0.016	5.471	-0.754	-0.754	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.024	-0.005	6.252	0.034	0.034	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.029	-0.005	8.326	-0.045	-0.045	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.732	-0.850	11.020	-0.145	-0.145	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.041	-0.047	13.452	-0.205	-0.205	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.887	-0.908	15.624	-0.379	-0.379	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.026	-0.012	11.509	-0.076	-0.076	0.000	0.000	0.000	0.000
180	A	180	ASN	0	0.009	-0.005	10.954	-0.200	-0.200	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.025	-0.003	4.840	-0.034	-0.034	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.063	-0.031	10.886	0.090	0.090	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.025	-0.005	11.031	0.251	0.251	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.014	0.000	9.209	-0.355	-0.355	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.024	0.003	5.421	0.117	0.117	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.060	0.029	5.238	-0.425	-0.425	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.689	-0.792	2.574	-7.040	-5.700	0.546	-0.563	-1.323	0.000
188	A	188	ARG	1	0.900	0.932	2.699	-0.232	1.363	0.754	-0.284	-2.065	-0.006
189	A	189	GLN	0	0.011	-0.006	2.182	-9.447	-7.267	9.722	-4.554	-7.348	-0.025
190	A	190	THR	0	0.000	-0.018	1.957	2.461	-0.229	3.004	1.701	-2.014	-0.001
191	A	191	ALA	0	-0.007	-0.018	2.567	0.490	1.626	1.695	-1.001	-1.830	-0.016
192	A	192	GLN	0	-0.010	0.007	1.927	-4.537	-2.267	3.319	-2.106	-3.483	0.008
193	A	193	ALA	0	0.018	0.006	3.710	3.174	3.632	0.019	-0.108	-0.368	0.000
194	A	194	ALA	0	0.006	0.006	6.415	-0.829	-0.829	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.019	0.010	8.595	-0.301	-0.301	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.015	-0.005	12.270	0.150	0.150	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.822	-0.891	14.244	1.505	1.505	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.047	-0.038	15.851	-0.068	-0.068	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.002	0.000	19.297	0.020	0.020	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.013	0.005	19.538	-0.055	-0.055	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.003	-0.039	23.391	-0.033	-0.033	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.016	0.007	26.675	-0.034	-0.034	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.014	0.006	22.092	-0.081	-0.081	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.013	0.033	25.250	-0.027	-0.027	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.005	-0.007	27.081	-0.033	-0.033	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.018	0.021	27.929	-0.029	-0.029	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.016	0.002	25.923	-0.021	-0.021	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.006	0.001	28.324	-0.019	-0.019	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.016	-0.028	31.501	-0.018	-0.018	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.036	0.019	29.675	-0.020	-0.020	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.000	0.006	31.152	-0.017	-0.017	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.034	-0.011	32.593	-0.018	-0.018	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.045	-0.023	34.025	-0.014	-0.014	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.051	-0.044	32.095	-0.024	-0.024	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.005	0.012	35.021	-0.007	-0.007	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.839	-0.919	32.785	0.263	0.263	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.967	0.959	35.668	-0.180	-0.180	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.048	-0.017	32.853	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	219	PHE	0	-0.012	-0.004	33.997	0.000	0.000	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.015	0.010	37.144	0.004	0.004	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.015	0.016	39.575	-0.017	-0.017	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.908	0.942	42.075	-0.189	-0.189	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.041	-0.017	41.641	-0.010	-0.010	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.063	0.019	42.034	0.004	0.004	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.034	-0.022	37.425	0.008	0.008	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.002	0.011	39.319	-0.010	-0.010	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.056	0.021	34.059	0.014	0.014	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.015	-0.013	34.826	0.035	0.035	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.839	-0.900	35.306	0.327	0.327	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.033	0.010	30.471	0.018	0.018	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.053	0.015	30.850	0.050	0.050	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.053	-0.002	30.592	0.033	0.033	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.003	-0.004	31.332	0.027	0.027	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.012	-0.001	28.200	0.033	0.033	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.023	0.008	26.121	0.054	0.054	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.887	0.953	25.998	-0.446	-0.446	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.041	-0.030	26.275	0.014	0.014	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.009	0.005	21.024	0.014	0.014	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.017	0.001	22.323	0.039	0.039	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.916	-0.929	21.084	0.766	0.766	0.000	0.000	0.000	0.000
241	A	241	PRO	0	0.008	0.019	24.437	-0.050	-0.050	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.028	-0.019	27.599	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.034	-0.013	29.425	-0.028	-0.028	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.017	-0.030	32.138	0.003	0.003	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.825	-0.899	31.817	0.240	0.240	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.011	0.006	26.925	-0.015	-0.015	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.025	-0.018	32.010	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.854	-0.933	35.550	0.198	0.198	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.049	-0.026	30.020	-0.010	-0.010	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.043	-0.021	31.026	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.028	0.027	34.480	-0.008	-0.008	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.004	-0.010	35.501	-0.008	-0.008	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.007	0.010	31.474	-0.007	-0.007	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.037	-0.008	36.165	-0.005	-0.005	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.039	-0.027	38.852	-0.008	-0.008	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.048	-0.026	36.036	-0.008	-0.008	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.031	-0.035	37.193	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.005	0.019	40.387	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.028	0.003	39.071	0.001	0.001	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.057	0.021	39.981	0.006	0.006	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.046	0.011	35.895	0.010	0.010	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.013	-0.007	37.578	0.017	0.017	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.772	-0.851	39.333	0.223	0.223	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.006	0.019	34.478	0.010	0.010	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.059	-0.029	34.880	0.025	0.025	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.021	0.016	35.635	0.019	0.019	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.011	-0.010	36.450	0.003	0.003	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.008	-0.001	29.725	0.010	0.010	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.881	0.934	33.288	-0.293	-0.293	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.873	-0.928	34.718	0.316	0.316	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.013	-0.005	31.723	0.007	0.007	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.068	-0.023	28.554	0.021	0.021	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.078	-0.044	31.671	0.020	0.020	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.040	-0.014	34.218	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.012	0.026	31.541	-0.004	-0.004	0.000	0.000	0.000	0.000
276	A	276	MET	0	0.012	0.001	29.149	-0.020	-0.020	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.059	-0.040	32.460	-0.022	-0.022	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.024	0.015	32.133	-0.018	-0.018	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.898	0.984	32.982	-0.307	-0.307	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.005	-0.011	29.016	0.019	0.019	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.020	0.003	29.216	-0.025	-0.025	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.021	-0.015	27.883	0.018	0.018	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.031	-0.006	26.977	0.012	0.012	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.016	-0.014	23.623	0.016	0.016	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.011	-0.011	25.187	-0.021	-0.021	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.043	-0.014	20.719	0.019	0.019	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.008	-0.007	25.149	-0.029	-0.029	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.840	-0.888	20.983	0.647	0.647	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.741	-0.834	20.076	0.818	0.818	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.834	-0.915	15.895	0.992	0.992	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.025	-0.003	20.258	-0.039	-0.039	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.002	0.020	22.919	-0.008	-0.008	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.029	-0.015	25.334	-0.023	-0.023	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.021	0.007	27.225	-0.022	-0.022	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.686	-0.779	23.006	0.328	0.328	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.018	-0.002	26.482	-0.018	-0.018	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.020	0.014	29.011	-0.020	-0.020	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.904	0.940	24.843	-0.218	-0.218	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.016	0.008	24.999	-0.019	-0.019	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.051	-0.035	29.314	-0.008	-0.008	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.077	-0.023	32.685	-0.015	-0.015	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.002	0.009	31.936	-0.012	-0.012	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.083	-0.047	30.272	-0.012	-0.012	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.928	-0.956	29.675	0.041	0.041	0.000	0.000	0.000	0.000
305	A	1104	HOH	0	0.001	-0.013	21.151	-0.035	-0.035	0.000	0.000	0.000	0.000
306	A	1106	HOH	0	-0.009	-0.006	24.352	0.021	0.021	0.000	0.000	0.000	0.000
307	A	1111	HOH	0	-0.004	-0.029	12.268	-0.015	-0.015	0.000	0.000	0.000	0.000
308	A	1112	HOH	0	-0.033	-0.027	23.015	0.007	0.007	0.000	0.000	0.000	0.000
309	A	1116	HOH	0	-0.023	-0.031	43.974	0.000	0.000	0.000	0.000	0.000	0.000
310	A	1117	HOH	0	0.018	0.010	22.935	-0.003	-0.003	0.000	0.000	0.000	0.000
311	A	1119	HOH	0	0.005	0.004	28.121	0.013	0.013	0.000	0.000	0.000	0.000
312	A	1124	HOH	0	-0.063	-0.056	23.259	0.010	0.010	0.000	0.000	0.000	0.000
313	A	1128	HOH	0	-0.045	-0.037	8.958	-0.030	-0.030	0.000	0.000	0.000	0.000
314	A	1129	HOH	0	-0.037	-0.031	28.507	0.009	0.009	0.000	0.000	0.000	0.000
315	A	1130	HOH	0	-0.009	-0.007	23.502	0.002	0.002	0.000	0.000	0.000	0.000
316	A	1132	HOH	0	-0.044	-0.058	20.791	-0.004	-0.004	0.000	0.000	0.000	0.000
317	A	1133	HOH	0	-0.004	-0.003	21.969	0.022	0.022	0.000	0.000	0.000	0.000
318	A	1134	HOH	0	-0.019	-0.015	21.280	-0.004	-0.004	0.000	0.000	0.000	0.000
319	A	1137	HOH	0	-0.033	-0.043	5.204	-0.335	-0.335	0.000	0.000	0.000	0.000
320	A	1142	HOH	0	-0.006	-0.026	24.142	-0.018	-0.018	0.000	0.000	0.000	0.000
321	A	1144	HOH	0	-0.021	-0.049	24.181	0.006	0.006	0.000	0.000	0.000	0.000
322	A	1145	HOH	0	-0.025	-0.034	15.176	0.071	0.071	0.000	0.000	0.000	0.000
323	A	1146	HOH	0	-0.020	-0.026	10.005	0.006	0.006	0.000	0.000	0.000	0.000
324	A	1147	HOH	0	-0.068	-0.054	23.503	-0.013	-0.013	0.000	0.000	0.000	0.000
325	A	1148	HOH	0	-0.004	-0.002	22.250	-0.020	-0.020	0.000	0.000	0.000	0.000
326	A	1151	HOH	0	-0.066	-0.045	21.631	0.006	0.006	0.000	0.000	0.000	0.000
327	A	1152	HOH	0	-0.029	-0.025	23.942	-0.019	-0.019	0.000	0.000	0.000	0.000
328	A	1157	HOH	0	0.027	0.016	33.521	0.010	0.010	0.000	0.000	0.000	0.000
329	A	1163	HOH	0	-0.045	-0.042	13.680	0.085	0.085	0.000	0.000	0.000	0.000
330	A	1166	HOH	0	-0.045	-0.039	42.471	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	1171	HOH	0	-0.037	-0.033	34.348	-0.004	-0.004	0.000	0.000	0.000	0.000
332	A	1176	HOH	0	-0.011	-0.010	10.028	-0.074	-0.074	0.000	0.000	0.000	0.000
333	A	1177	HOH	0	-0.029	-0.037	17.754	-0.038	-0.038	0.000	0.000	0.000	0.000
334	A	1180	HOH	0	-0.021	-0.019	22.198	-0.011	-0.011	0.000	0.000	0.000	0.000
335	A	1186	HOH	0	0.001	0.000	26.545	0.014	0.014	0.000	0.000	0.000	0.000
336	A	1190	HOH	0	0.058	0.035	40.369	0.006	0.006	0.000	0.000	0.000	0.000
337	A	1192	HOH	0	-0.008	-0.010	43.570	0.000	0.000	0.000	0.000	0.000	0.000
338	A	1195	HOH	0	0.020	0.005	22.381	0.005	0.005	0.000	0.000	0.000	0.000
339	A	1199	HOH	0	-0.008	-0.041	6.503	0.146	0.146	0.000	0.000	0.000	0.000
340	A	1202	HOH	0	0.027	0.018	15.984	-0.039	-0.039	0.000	0.000	0.000	0.000
341	A	1203	HOH	0	-0.037	-0.039	39.604	0.002	0.002	0.000	0.000	0.000	0.000
342	A	1211	HOH	0	0.003	-0.003	39.254	0.006	0.006	0.000	0.000	0.000	0.000
343	A	1216	HOH	0	0.008	0.007	9.194	-0.093	-0.093	0.000	0.000	0.000	0.000
344	A	1222	HOH	0	0.018	0.008	26.701	0.005	0.005	0.000	0.000	0.000	0.000
345	A	1224	HOH	0	-0.058	-0.047	20.482	-0.030	-0.030	0.000	0.000	0.000	0.000
346	A	1226	HOH	0	0.003	-0.008	10.491	-0.032	-0.032	0.000	0.000	0.000	0.000
347	A	1255	HOH	0	0.016	0.006	40.364	0.003	0.003	0.000	0.000	0.000	0.000
348	A	1263	HOH	0	-0.023	-0.020	30.113	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	1273	HOH	0	-0.052	-0.037	28.919	0.006	0.006	0.000	0.000	0.000	0.000
350	A	1275	HOH	0	-0.046	-0.030	10.715	-0.016	-0.016	0.000	0.000	0.000	0.000
351	A	1278	HOH	0	0.020	0.013	31.162	-0.010	-0.010	0.000	0.000	0.000	0.000
352	A	1285	HOH	0	0.006	0.001	22.545	0.003	0.003	0.000	0.000	0.000	0.000

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