FMO DATABASE

FMODB ID: 2K3MR

Calculation Name: 5RE6-A-Xray108

Preferred Name:

Target Type:

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

ligand 3-letter code: O0S

PDB ID: 5RE6

Chain ID: A

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-04-16

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 the main chain for 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	-4510607.68747
FMO2-HF: Nuclear repulsion	4385046.326179
FMO2-HF: Total energy	-125561.361291
FMO2-MP2: Total energy	-125914.60083

3D Structure

Snapshot

Ligand structure

O0S

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.
-17.036	-2.031	9.228	-6.548	-17.686	-0.011

Interactive mode: IFIE and PIEDA for fragment #353(A:404:O0S )

Summations of interaction energy for fragment #353(A:404:O0S )

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.
-17.036	-2.031	9.228	-6.548	-17.686	0.011

Interaction energy analysis for fragmet #353(A:404:O0S )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.009 / q_NPA : 0.002

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	50.406	0.001	0.001	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.055	-0.022	49.778	0.000	0.000	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.002	-0.009	42.446	-0.003	-0.003	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.951	0.961	42.850	0.014	0.014	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.903	0.968	36.793	-0.002	-0.002	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.027	0.004	38.215	0.001	0.001	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.015	0.016	33.492	-0.002	-0.002	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.024	-0.005	31.278	-0.004	-0.004	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.016	0.003	33.084	0.005	0.005	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.015	-0.027	30.171	-0.008	-0.008	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.036	0.032	29.060	-0.007	-0.007	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.857	0.920	26.556	0.162	0.162	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.052	0.037	23.838	-0.020	-0.020	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.789	-0.869	24.670	-0.064	-0.064	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.047	-0.009	25.332	0.005	0.005	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.059	-0.025	20.536	-0.028	-0.028	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.044	0.029	20.369	-0.018	-0.018	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.016	-0.007	16.663	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.015	-0.010	19.089	0.023	0.023	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.029	-0.025	12.408	-0.024	-0.024	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.028	0.010	15.178	0.021	0.021	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.050	-0.016	10.571	-0.018	-0.018	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.012	-0.007	13.070	0.053	0.053	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.021	0.001	15.496	-0.027	-0.027	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.037	0.001	15.137	-0.037	-0.037	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.003	0.001	16.257	-0.029	-0.029	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.048	-0.021	14.579	0.018	0.018	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.041	-0.023	18.327	-0.037	-0.037	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.022	0.005	15.933	0.021	0.021	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.012	-0.015	16.290	0.003	0.003	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.016	-0.010	15.333	-0.017	-0.017	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.007	0.008	15.704	0.036	0.036	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.779	-0.878	14.317	-0.613	-0.613	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.844	-0.902	11.186	-0.809	-0.809	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.002	0.009	9.306	-0.059	-0.059	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.015	-0.013	11.550	0.082	0.082	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.026	-0.021	11.544	-0.054	-0.054	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.021	0.004	11.896	0.025	0.025	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.029	0.019	12.187	0.009	0.009	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.878	0.913	6.759	-1.460	-1.460	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.031	-0.041	10.101	0.142	0.142	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.035	0.009	10.526	-0.028	-0.028	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.071	-0.046	7.238	-0.080	-0.080	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.080	-0.020	10.642	0.180	0.180	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.017	0.001	13.550	-0.132	-0.132	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.013	-0.040	16.685	0.045	0.045	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.874	-0.928	18.766	0.440	0.440	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.793	-0.875	13.251	0.947	0.947	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.006	0.001	14.812	0.118	0.118	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.002	0.027	16.400	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.091	-0.047	14.736	-0.122	-0.122	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.002	0.035	10.939	0.083	0.083	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.004	-0.010	7.844	0.281	0.281	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.017	-0.038	6.406	0.251	0.251	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.832	-0.931	2.519	2.562	4.348	1.671	-1.319	-2.139	0.011
56	A	56	ASP	-1	-0.874	-0.924	3.361	3.600	3.545	0.116	0.602	-0.663	0.000
57	A	57	LEU	0	-0.064	-0.045	6.088	-1.042	-1.042	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.006	-0.010	2.252	-4.907	-2.398	1.900	-1.034	-3.376	0.007
59	A	59	ILE	0	-0.010	0.025	2.848	-5.012	-3.471	0.087	-0.446	-1.183	0.000
60	A	60	ARG	1	0.905	0.961	4.159	-1.371	-1.230	0.000	-0.025	-0.115	0.000
61	A	61	LYS	1	0.872	0.963	5.450	-0.547	-0.547	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.008	-0.001	5.339	-0.490	-0.490	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.010	-0.007	5.805	-0.066	-0.066	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.071	0.051	7.681	-0.051	-0.051	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.049	-0.025	9.408	-0.012	-0.012	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.009	0.010	5.849	0.006	0.006	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.005	0.006	11.011	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.031	0.032	12.825	0.006	0.006	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.030	-0.010	15.629	0.002	0.002	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.074	0.035	19.427	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.039	0.022	21.507	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.031	-0.022	24.033	0.007	0.007	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.002	0.006	22.199	0.006	0.006	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.017	-0.013	17.466	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.025	0.018	15.933	-0.013	-0.013	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.922	0.961	13.620	0.094	0.094	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.010	0.014	8.327	-0.051	-0.051	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.027	-0.020	8.068	0.117	0.117	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.031	0.020	5.000	0.216	0.216	0.000	0.000	0.000	0.000
80	A	80	HIS	1	0.812	0.897	2.688	-1.644	0.658	1.296	-0.757	-2.840	0.002
81	A	81	SER	0	-0.020	0.008	2.586	-5.231	-1.180	3.492	-2.695	-4.848	-0.006
82	A	82	MET	0	0.008	0.028	2.732	-2.824	-1.112	0.290	-0.385	-1.617	0.002
83	A	83	GLN	0	0.023	0.017	4.678	-0.881	-0.717	0.000	-0.007	-0.157	0.000
84	A	84	ASN	0	-0.017	-0.009	7.418	0.163	0.163	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.014	0.011	7.700	0.339	0.339	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.001	0.008	9.704	0.043	0.043	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.031	-0.012	5.561	-0.017	-0.017	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.905	0.958	6.626	1.625	1.625	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.006	-0.020	7.074	0.040	0.040	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.862	0.948	6.116	0.956	0.956	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.022	0.012	8.375	0.210	0.210	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.837	-0.905	11.585	-0.271	-0.271	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.016	-0.006	13.344	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.029	0.000	15.557	-0.017	-0.017	0.000	0.000	0.000	0.000
95	A	95	ASN	0	0.011	0.000	16.751	0.067	0.067	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.016	-0.006	19.223	-0.015	-0.015	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.886	0.936	22.521	0.136	0.136	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.010	0.028	18.663	0.004	0.004	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.053	-0.008	21.580	0.004	0.004	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.913	0.922	21.970	0.191	0.191	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.088	-0.068	15.455	0.025	0.025	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.967	0.978	19.797	0.217	0.217	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.011	0.014	13.425	0.049	0.049	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.019	0.003	18.950	-0.017	-0.017	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.844	0.905	18.187	0.086	0.086	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.038	-0.013	21.949	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.051	0.015	25.028	0.022	0.022	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.008	0.000	27.131	0.001	0.001	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.028	0.002	29.180	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.036	-0.008	29.382	0.001	0.001	0.000	0.000	0.000	0.000
111	A	111	THR	0	0.000	-0.025	30.394	0.006	0.006	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.010	-0.002	25.735	-0.018	-0.018	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.028	0.033	29.636	0.013	0.013	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.018	0.010	26.089	-0.011	-0.011	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.002	0.014	26.155	0.002	0.002	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.057	0.045	26.048	0.002	0.002	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.057	-0.014	23.705	-0.016	-0.016	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.070	0.029	24.243	0.023	0.023	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.008	-0.005	22.141	0.000	0.000	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.039	0.016	21.887	-0.011	-0.011	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.066	-0.019	22.442	-0.022	-0.022	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.002	-0.025	26.257	0.013	0.013	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.071	-0.025	28.233	0.005	0.005	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.034	0.008	30.519	0.000	0.000	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.024	-0.014	30.667	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.000	-0.001	28.833	0.003	0.003	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.014	-0.006	31.732	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.025	-0.003	29.594	0.011	0.011	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.038	0.019	31.110	-0.014	-0.014	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.018	0.025	23.759	0.021	0.021	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.713	0.814	28.384	-0.038	-0.038	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.026	0.005	28.884	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.036	0.018	28.572	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.011	-0.030	23.713	0.018	0.018	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.028	-0.014	24.180	0.014	0.014	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.006	-0.005	25.492	-0.021	-0.021	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.889	0.940	27.939	-0.035	-0.035	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.016	0.003	28.584	-0.013	-0.013	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.023	-0.018	29.635	0.006	0.006	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.031	-0.024	25.115	-0.013	-0.013	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.061	0.049	27.707	0.013	0.013	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.069	0.027	24.170	0.011	0.011	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.042	0.023	21.716	-0.015	-0.015	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.013	-0.011	22.324	-0.017	-0.017	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.022	0.000	18.387	-0.017	-0.017	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.042	0.006	18.053	-0.007	-0.007	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.026	-0.011	18.781	-0.044	-0.044	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.040	-0.027	19.950	0.011	0.011	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.015	-0.017	22.546	0.009	0.009	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.024	-0.034	23.778	-0.027	-0.027	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.020	0.003	25.960	0.025	0.025	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.043	-0.017	26.994	-0.021	-0.021	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.922	-0.944	28.942	-0.153	-0.153	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.071	0.031	30.084	-0.019	-0.019	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.856	-0.912	29.331	-0.190	-0.190	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.017	0.000	25.023	-0.023	-0.023	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.005	0.006	23.726	0.018	0.018	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.037	-0.009	23.005	-0.041	-0.041	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.066	0.013	19.892	0.032	0.032	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.010	0.026	20.982	-0.026	-0.026	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.017	0.023	20.838	0.014	0.014	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.033	0.047	16.015	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.045	0.031	19.080	0.027	0.027	0.000	0.000	0.000	0.000
164	A	164	HIS	1	0.778	0.883	13.272	-0.208	-0.208	0.000	0.000	0.000	0.000
165	A	165	MET	0	0.016	0.021	18.100	0.063	0.063	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.837	-0.897	20.637	0.120	0.120	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.033	-0.011	22.351	0.032	0.032	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.022	0.001	24.723	-0.017	-0.017	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.026	-0.016	27.809	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.017	0.017	28.828	-0.015	-0.015	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.046	-0.007	27.083	-0.015	-0.015	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.032	-0.028	24.797	0.010	0.010	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.059	0.023	20.857	-0.012	-0.012	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.007	-0.010	18.706	0.023	0.023	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.054	-0.023	14.213	0.027	0.027	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.694	-0.817	16.331	-0.193	-0.193	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.024	-0.027	15.782	0.038	0.038	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.916	-0.930	12.688	-0.592	-0.592	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.010	-0.005	11.906	-0.026	-0.026	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.033	-0.031	12.669	0.190	0.190	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.029	-0.003	14.116	-0.019	-0.019	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.063	-0.018	17.044	-0.044	-0.044	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.044	0.007	20.732	0.033	0.033	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.033	-0.016	19.830	0.006	0.006	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.023	0.005	19.407	0.044	0.044	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.034	0.021	15.057	0.017	0.017	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.739	-0.806	11.861	0.839	0.839	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.893	0.937	14.255	-0.512	-0.512	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.010	-0.008	16.677	-0.078	-0.078	0.000	0.000	0.000	0.000
190	A	190	THR	0	0.009	-0.011	19.724	0.008	0.008	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.019	-0.008	21.946	-0.027	-0.027	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.017	0.005	19.039	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.019	0.000	24.183	-0.016	-0.016	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.035	0.015	27.006	0.000	0.000	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.012	0.006	27.947	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.020	-0.003	30.439	0.004	0.004	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.828	-0.890	32.855	0.050	0.050	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.018	-0.032	33.863	0.000	0.000	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.017	-0.009	35.460	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.025	-0.010	33.429	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.003	-0.028	37.259	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.014	-0.001	37.540	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.006	-0.017	35.216	-0.010	-0.010	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.002	0.027	39.687	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.003	-0.004	42.667	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.014	0.017	41.760	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.003	-0.011	42.877	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.010	-0.002	44.654	0.001	0.001	0.000	0.000	0.000	0.000
209	A	209	TYR	0	0.000	-0.031	46.414	0.000	0.000	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.020	0.010	45.391	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.002	0.002	47.519	0.000	0.000	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.011	0.019	50.218	0.000	0.000	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.010	-0.001	48.263	0.001	0.001	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.035	-0.025	48.767	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.010	0.003	52.538	0.002	0.002	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.794	-0.867	52.660	-0.005	-0.005	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.857	0.898	53.934	0.020	0.020	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.022	-0.010	53.257	0.001	0.001	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.015	0.008	51.626	0.001	0.001	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.001	0.020	54.100	0.000	0.000	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.016	0.019	55.558	0.000	0.000	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.923	0.955	58.621	0.006	0.006	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.029	-0.003	57.215	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.059	-0.006	55.483	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.041	-0.045	51.241	0.002	0.002	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.008	0.007	51.907	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.066	0.028	45.155	0.002	0.002	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.004	-0.004	47.330	0.002	0.002	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.782	-0.821	48.629	0.003	0.003	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.031	0.009	44.354	0.003	0.003	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.030	0.006	43.716	0.004	0.004	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.035	0.001	45.094	0.004	0.004	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.011	-0.007	47.158	0.004	0.004	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.011	-0.003	42.809	0.003	0.003	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.019	0.010	41.783	0.005	0.005	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.864	0.954	42.888	-0.021	-0.021	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.054	-0.059	44.370	0.004	0.004	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.038	-0.009	38.893	0.004	0.004	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.020	0.003	39.346	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.855	-0.891	34.545	0.014	0.014	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.009	0.005	37.412	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.015	-0.007	39.419	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.035	-0.002	38.195	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.001	-0.033	41.435	0.004	0.004	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.844	-0.916	37.745	-0.065	-0.065	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.000	0.006	36.289	0.000	0.000	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.019	-0.007	40.930	0.000	0.000	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.850	-0.915	41.839	-0.058	-0.058	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.029	-0.009	36.966	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.029	-0.013	41.026	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.043	0.036	44.063	0.003	0.003	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.028	-0.024	43.152	0.003	0.003	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.021	0.021	43.428	0.002	0.002	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.040	-0.016	47.282	0.003	0.003	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.027	-0.015	49.451	0.002	0.002	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.041	-0.019	47.462	0.004	0.004	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.051	-0.052	50.667	0.003	0.003	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.010	0.017	53.141	0.002	0.002	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.031	-0.004	53.003	0.003	0.003	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.074	0.061	52.115	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.056	0.021	46.529	0.003	0.003	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.013	-0.012	49.298	0.003	0.003	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.794	-0.872	51.401	-0.017	-0.017	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.008	0.021	48.947	0.004	0.004	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.052	-0.032	47.881	0.003	0.003	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.005	0.010	49.617	0.004	0.004	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.019	-0.012	52.365	0.003	0.003	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.017	0.007	45.013	0.003	0.003	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.881	0.937	49.688	0.002	0.002	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.832	-0.930	50.931	0.008	0.008	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.028	-0.004	50.135	0.002	0.002	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.049	-0.011	45.617	0.003	0.003	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.082	-0.033	49.539	0.004	0.004	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.052	-0.031	52.705	0.003	0.003	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.017	0.017	51.371	0.002	0.002	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.025	-0.017	49.151	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.041	-0.013	53.298	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.030	0.017	54.757	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.869	0.959	55.280	-0.007	-0.007	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.003	-0.010	51.168	0.002	0.002	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.039	-0.001	48.972	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.002	0.007	46.903	0.001	0.001	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.004	0.010	47.816	0.000	0.000	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.039	-0.037	44.432	0.004	0.004	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.015	-0.004	47.476	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.053	-0.021	42.125	0.003	0.003	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.009	-0.010	44.368	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.761	-0.823	41.133	0.012	0.012	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.722	-0.805	37.155	0.010	0.010	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.796	-0.886	33.721	0.013	0.013	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.036	-0.014	36.771	-0.004	-0.004	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.031	0.025	34.189	0.000	0.000	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.053	0.006	37.648	0.000	0.000	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.010	0.009	35.668	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.732	-0.804	35.551	-0.058	-0.058	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.009	0.002	38.247	0.001	0.001	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.054	0.028	40.898	0.001	0.001	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.896	0.964	34.689	0.078	0.078	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.003	-0.016	40.212	0.004	0.004	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.069	-0.039	42.186	0.004	0.004	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.092	-0.059	42.874	0.000	0.000	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.009	0.000	43.139	0.000	0.000	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.077	-0.045	37.357	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.934	-0.957	35.966	-0.103	-0.103	0.000	0.000	0.000	0.000
305	A	502	HOH	0	-0.017	-0.039	38.682	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	510	HOH	0	-0.047	-0.045	16.497	0.017	0.017	0.000	0.000	0.000	0.000
307	A	521	HOH	0	-0.045	-0.033	54.367	0.000	0.000	0.000	0.000	0.000	0.000
308	A	522	HOH	0	-0.010	-0.030	23.938	-0.003	-0.003	0.000	0.000	0.000	0.000
309	A	526	HOH	0	-0.013	-0.016	11.322	-0.013	-0.013	0.000	0.000	0.000	0.000
310	A	540	HOH	0	-0.040	-0.045	53.654	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	543	HOH	0	-0.002	-0.014	2.858	-2.067	-1.213	0.376	-0.482	-0.748	-0.005
312	A	551	HOH	0	-0.020	-0.017	30.939	0.000	0.000	0.000	0.000	0.000	0.000
313	A	554	HOH	0	-0.040	-0.034	46.634	0.000	0.000	0.000	0.000	0.000	0.000
314	A	561	HOH	0	-0.056	-0.064	11.350	-0.011	-0.011	0.000	0.000	0.000	0.000
315	A	565	HOH	0	-0.029	-0.023	56.501	0.000	0.000	0.000	0.000	0.000	0.000
316	A	569	HOH	0	-0.005	-0.024	9.807	0.006	0.006	0.000	0.000	0.000	0.000
317	A	576	HOH	0	-0.022	-0.017	32.011	0.002	0.002	0.000	0.000	0.000	0.000
318	A	578	HOH	0	-0.029	-0.056	40.543	0.000	0.000	0.000	0.000	0.000	0.000
319	A	579	HOH	0	0.014	0.004	13.585	0.011	0.011	0.000	0.000	0.000	0.000
320	A	581	HOH	0	-0.039	-0.043	30.772	0.005	0.005	0.000	0.000	0.000	0.000
321	A	582	HOH	0	-0.056	-0.052	25.040	0.008	0.008	0.000	0.000	0.000	0.000
322	A	585	HOH	0	-0.038	-0.036	54.181	0.001	0.001	0.000	0.000	0.000	0.000
323	A	588	HOH	0	0.003	0.012	10.329	0.073	0.073	0.000	0.000	0.000	0.000
324	A	590	HOH	0	-0.005	-0.001	13.280	-0.034	-0.034	0.000	0.000	0.000	0.000
325	A	591	HOH	0	-0.021	-0.026	17.124	-0.006	-0.006	0.000	0.000	0.000	0.000
326	A	595	HOH	0	-0.023	-0.019	34.943	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	598	HOH	0	-0.033	-0.029	44.491	0.000	0.000	0.000	0.000	0.000	0.000
328	A	599	HOH	0	-0.014	-0.012	38.582	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	600	HOH	0	-0.024	-0.024	13.068	-0.017	-0.017	0.000	0.000	0.000	0.000
330	A	602	HOH	0	-0.034	-0.039	19.188	-0.007	-0.007	0.000	0.000	0.000	0.000
331	A	604	HOH	0	-0.025	-0.037	36.458	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	612	HOH	0	-0.011	-0.003	14.075	0.004	0.004	0.000	0.000	0.000	0.000
333	A	614	HOH	0	-0.026	-0.022	20.209	0.011	0.011	0.000	0.000	0.000	0.000
334	A	618	HOH	0	0.001	-0.001	22.556	0.008	0.008	0.000	0.000	0.000	0.000
335	A	620	HOH	0	-0.010	0.005	51.011	0.001	0.001	0.000	0.000	0.000	0.000
336	A	621	HOH	0	-0.017	-0.026	21.251	0.004	0.004	0.000	0.000	0.000	0.000
337	A	632	HOH	0	0.000	-0.042	12.459	-0.022	-0.022	0.000	0.000	0.000	0.000
338	A	633	HOH	0	-0.026	-0.032	52.661	0.001	0.001	0.000	0.000	0.000	0.000
339	A	635	HOH	0	-0.060	-0.045	32.950	0.002	0.002	0.000	0.000	0.000	0.000
340	A	639	HOH	0	-0.030	-0.032	12.389	-0.046	-0.046	0.000	0.000	0.000	0.000
341	A	641	HOH	0	0.006	-0.003	14.124	-0.018	-0.018	0.000	0.000	0.000	0.000
342	A	654	HOH	0	0.056	0.037	50.069	0.001	0.001	0.000	0.000	0.000	0.000
343	A	656	HOH	0	-0.005	-0.009	45.095	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	658	HOH	0	-0.003	-0.005	37.279	0.001	0.001	0.000	0.000	0.000	0.000
345	A	668	HOH	0	0.007	-0.006	13.584	-0.024	-0.024	0.000	0.000	0.000	0.000
346	A	670	HOH	0	-0.037	-0.033	57.185	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	680	HOH	0	0.033	0.019	51.623	0.000	0.000	0.000	0.000	0.000	0.000
348	A	681	HOH	0	-0.018	-0.016	55.405	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	692	HOH	0	0.009	0.003	49.448	0.001	0.001	0.000	0.000	0.000	0.000
350	A	710	HOH	0	0.015	0.003	38.763	0.000	0.000	0.000	0.000	0.000	0.000
351	A	722	HOH	0	0.006	0.000	19.728	0.017	0.017	0.000	0.000	0.000	0.000
352	A	724	HOH	0	-0.018	-0.015	5.340	0.450	0.450	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #353(A:404:O0S )