FMO DATABASE

FMODB ID: YQ872

Calculation Name: 5RE6-A-Xray170

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: 2020-11-02

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4509775.578912
FMO2-HF: Nuclear repulsion	4384215.506481
FMO2-HF: Total energy	-125560.072431
FMO2-MP2: Total energy	-125913.299661

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.
-13.562	-2.884	21.323	-9.399	-22.603	-0.002

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.
-13.562	-2.884	21.323	-9.399	-22.603	0.002

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 : 0.001 / 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	0.006	0.001	49.344	0.002	0.002	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.052	-0.018	48.769	-0.001	-0.001	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.002	-0.010	41.908	-0.004	-0.004	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.952	0.957	42.018	0.067	0.067	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.916	0.975	37.087	0.061	0.061	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.031	-0.002	37.363	0.000	0.000	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.012	0.009	32.327	-0.002	-0.002	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.007	-0.014	30.201	0.000	0.000	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.015	0.003	31.839	0.001	0.001	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.017	-0.063	28.834	-0.009	-0.009	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.033	0.032	27.679	-0.017	-0.017	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.936	0.960	25.251	0.254	0.254	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.056	0.040	22.500	-0.036	-0.036	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.778	-0.857	23.231	-0.209	-0.209	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.052	-0.010	24.054	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.051	-0.021	19.076	-0.043	-0.043	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.051	0.013	19.055	-0.056	-0.056	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.018	-0.009	16.340	0.006	0.006	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.010	0.005	18.995	0.050	0.050	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.026	-0.020	12.177	-0.061	-0.061	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.038	0.015	15.055	0.047	0.047	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.043	-0.013	10.321	-0.025	-0.025	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.022	-0.010	12.980	0.076	0.076	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.022	-0.001	15.560	-0.029	-0.029	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.034	0.006	15.069	-0.021	-0.021	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.005	0.000	16.122	-0.052	-0.052	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.060	-0.029	14.267	0.035	0.035	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.033	-0.011	17.941	-0.044	-0.044	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.022	0.001	15.884	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.011	-0.014	15.723	0.042	0.042	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.015	-0.008	14.229	-0.050	-0.050	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.008	0.014	14.263	0.106	0.106	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.788	-0.877	13.061	-0.996	-0.996	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.855	-0.907	10.619	-1.445	-1.445	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.004	0.002	8.046	-0.299	-0.299	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.006	-0.009	10.335	0.258	0.258	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.029	-0.023	10.474	-0.230	-0.230	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.017	0.004	11.582	0.083	0.083	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.036	0.020	11.879	-0.028	-0.028	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.851	0.897	7.045	-0.871	-0.871	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.078	-0.058	10.002	0.158	0.158	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.026	0.012	10.366	0.004	0.004	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.069	-0.050	6.969	-0.045	-0.045	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.084	-0.019	10.712	0.212	0.212	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.031	0.037	13.129	-0.140	-0.140	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.042	-0.006	16.294	0.023	0.023	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.895	-0.959	18.165	0.343	0.343	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.819	-0.910	12.915	0.827	0.827	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.005	-0.001	14.560	0.090	0.090	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.004	0.026	16.199	-0.016	-0.016	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.099	-0.050	15.570	-0.051	-0.051	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.015	0.050	10.835	0.083	0.083	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.043	0.027	7.129	0.521	0.521	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.026	-0.037	6.454	0.377	0.377	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.869	-0.941	2.568	1.741	3.072	1.575	-1.082	-1.823	0.007
56	A	56	ASP	-1	-0.901	-0.950	2.754	9.425	8.562	1.908	0.526	-1.572	-0.003
57	A	57	LEU	0	-0.066	-0.044	5.574	-0.804	-0.796	0.000	-0.004	-0.004	0.000
58	A	58	LEU	0	-0.019	-0.016	2.425	-5.382	-3.236	4.214	-1.508	-4.852	0.013
59	A	59	ILE	0	-0.002	0.018	2.859	-7.134	-4.711	0.267	-0.791	-1.899	0.002
60	A	60	ARG	1	0.899	0.956	3.596	-1.780	-1.589	0.005	-0.016	-0.181	0.000
61	A	61	LYS	1	0.887	0.966	5.480	-0.471	-0.471	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.008	-0.011	5.602	-0.354	-0.354	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.022	-0.001	6.236	-0.340	-0.340	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.068	0.066	8.173	-0.085	-0.085	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.033	-0.013	9.376	0.057	0.057	0.000	0.000	0.000	0.000
66	A	66	PHE	0	-0.005	0.001	5.749	0.012	0.012	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.001	0.006	11.150	-0.040	-0.040	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.035	0.031	12.877	0.007	0.007	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.022	-0.002	15.867	0.014	0.014	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.079	0.035	19.125	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.035	0.020	20.916	0.015	0.015	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.035	-0.031	24.117	0.003	0.003	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.005	0.005	20.842	0.020	0.020	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.035	-0.020	17.705	-0.030	-0.030	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.029	0.020	14.736	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.948	0.987	12.443	0.385	0.385	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.028	0.017	8.188	-0.125	-0.125	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.044	-0.016	7.075	0.221	0.221	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.001	-0.004	3.808	-0.225	-0.111	0.002	-0.033	-0.083	0.000
80	A	80	HIS	1	0.832	0.891	2.683	-0.488	2.284	0.704	-0.935	-2.541	0.002
81	A	81	SER	0	-0.018	0.001	2.114	-5.995	-6.347	11.898	-4.537	-7.010	-0.014
82	A	82	MET	0	0.015	0.028	2.796	-1.825	-0.482	0.212	-0.202	-1.352	0.002
83	A	83	GLN	0	-0.003	-0.007	5.045	-0.370	-0.232	0.000	-0.004	-0.134	0.000
84	A	84	ASN	0	-0.033	-0.016	7.977	0.135	0.135	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.017	-0.006	8.251	0.223	0.223	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.001	0.011	10.024	0.049	0.049	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.027	-0.004	5.404	-0.050	-0.050	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.932	0.977	5.857	2.669	2.669	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.006	-0.019	6.602	-0.559	-0.559	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.936	0.984	5.380	2.220	2.220	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.003	0.004	7.305	0.243	0.243	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.861	-0.941	10.618	-0.702	-0.702	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.021	-0.009	12.473	0.085	0.085	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.028	-0.002	14.656	-0.067	-0.067	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.002	-0.021	16.022	0.129	0.129	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.022	-0.010	18.317	0.003	0.003	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.915	0.958	21.534	0.324	0.324	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.011	0.031	17.363	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.046	0.000	20.225	0.024	0.024	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.941	0.949	20.786	0.268	0.268	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.070	-0.054	14.537	0.021	0.021	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.960	0.969	19.006	0.326	0.326	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.006	0.017	12.567	0.037	0.037	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.013	0.000	18.210	0.007	0.007	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.825	0.879	18.936	0.167	0.167	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.043	-0.015	21.541	0.008	0.008	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.057	0.016	25.140	0.021	0.021	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.005	-0.003	27.719	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.037	0.010	29.822	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.037	-0.020	29.144	0.007	0.007	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.037	-0.055	30.518	0.001	0.001	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.016	-0.019	26.309	-0.020	-0.020	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.019	0.022	28.830	0.017	0.017	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.009	0.013	26.175	-0.022	-0.022	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.004	0.019	25.177	0.011	0.011	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.044	0.042	25.645	-0.014	-0.014	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.046	0.004	23.336	-0.012	-0.012	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.047	0.024	23.860	0.022	0.022	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.003	0.000	21.827	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.024	0.008	21.762	-0.011	-0.011	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.054	-0.018	22.335	-0.019	-0.019	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.005	-0.026	26.171	0.017	0.017	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.044	-0.019	28.044	0.014	0.014	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.015	0.005	30.137	0.010	0.010	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.022	-0.014	30.037	-0.012	-0.012	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.008	0.007	28.401	0.011	0.011	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.021	0.024	31.553	-0.017	-0.017	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.023	0.007	29.870	0.014	0.014	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.011	-0.005	31.511	-0.012	-0.012	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.016	0.029	24.303	0.016	0.016	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.745	0.860	28.921	0.032	0.032	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.027	0.007	29.432	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.019	0.032	29.057	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.018	-0.034	24.218	0.013	0.013	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.038	-0.030	24.654	0.004	0.004	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.003	-0.002	25.762	-0.017	-0.017	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.901	0.947	28.374	0.027	0.027	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.052	0.025	28.769	-0.011	-0.011	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.056	-0.033	29.804	0.013	0.013	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.012	-0.024	25.008	-0.021	-0.021	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.052	0.040	27.437	0.017	0.017	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.075	0.016	24.011	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.032	0.017	21.483	-0.010	-0.010	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.012	0.001	22.004	-0.032	-0.032	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.016	0.016	18.110	-0.019	-0.019	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.042	0.004	17.617	-0.018	-0.018	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.034	-0.032	18.329	-0.050	-0.050	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.033	-0.014	19.080	0.006	0.006	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.006	-0.011	22.201	0.024	0.024	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.021	-0.031	23.026	-0.038	-0.038	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.031	0.012	25.020	0.041	0.041	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.031	-0.012	25.982	-0.032	-0.032	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.941	-0.956	27.983	-0.202	-0.202	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.061	0.030	29.144	-0.015	-0.015	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.877	-0.945	28.270	-0.273	-0.273	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.101	-0.037	23.969	-0.038	-0.038	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.006	0.002	22.489	0.026	0.026	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.024	-0.004	22.060	-0.048	-0.048	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.050	0.006	18.902	0.035	0.035	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.022	0.013	20.334	-0.021	-0.021	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.032	0.019	21.079	0.020	0.020	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.030	0.048	15.851	-0.031	-0.031	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.062	0.038	19.310	0.026	0.026	0.000	0.000	0.000	0.000
164	A	164	HIS	1	0.767	0.888	13.439	0.052	0.052	0.000	0.000	0.000	0.000
165	A	165	MET	0	0.051	0.043	18.200	0.049	0.049	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.856	-0.915	20.815	0.018	0.018	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.033	-0.011	22.569	0.030	0.030	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.018	-0.002	24.745	-0.012	-0.012	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.027	-0.013	27.848	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.023	0.017	28.946	-0.011	-0.011	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.046	-0.005	27.133	-0.014	-0.014	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.048	-0.025	25.062	0.003	0.003	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.058	0.023	21.163	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.005	-0.016	19.105	0.009	0.009	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.051	-0.023	14.747	0.029	0.029	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.699	-0.793	16.254	-0.337	-0.337	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.023	-0.034	14.930	0.015	0.015	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.944	-0.965	12.236	-0.694	-0.694	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.011	-0.006	12.094	-0.010	-0.010	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.013	-0.011	13.271	0.195	0.195	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.033	0.000	14.571	-0.031	-0.031	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.067	-0.023	17.591	-0.017	-0.017	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.042	0.007	21.307	0.027	0.027	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.030	-0.014	20.334	0.002	0.002	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.022	0.004	19.740	0.037	0.037	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.024	0.011	15.155	0.005	0.005	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.751	-0.841	11.956	0.496	0.496	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.892	0.926	14.232	-0.382	-0.382	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.001	-0.006	16.677	-0.060	-0.060	0.000	0.000	0.000	0.000
190	A	190	THR	0	0.002	-0.017	19.595	0.017	0.017	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.014	-0.005	21.992	-0.027	-0.027	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.007	0.002	19.238	-0.006	-0.006	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.018	-0.001	24.309	-0.015	-0.015	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.036	0.017	27.256	0.000	0.000	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.006	0.005	28.246	0.003	0.003	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.019	-0.005	30.794	0.001	0.001	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.838	-0.911	33.289	-0.015	-0.015	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.032	-0.050	34.284	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	199	THR	0	0.005	0.006	35.962	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.030	-0.015	34.052	0.000	0.000	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.003	-0.035	37.849	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.021	0.005	37.649	0.000	0.000	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.012	-0.003	35.413	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.011	0.019	39.891	0.000	0.000	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.003	-0.004	43.236	0.000	0.000	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.014	0.018	41.421	0.000	0.000	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.005	-0.018	42.878	0.000	0.000	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.013	-0.005	44.509	0.002	0.002	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.016	-0.039	46.094	0.001	0.001	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.032	0.013	44.865	0.000	0.000	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.008	0.011	46.966	0.000	0.000	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.008	0.012	49.850	0.001	0.001	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.054	-0.031	47.609	0.001	0.001	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.055	-0.045	47.861	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.022	-0.005	51.804	0.002	0.002	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.808	-0.897	52.507	-0.039	-0.039	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.919	0.941	53.798	0.046	0.046	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.035	-0.020	53.687	0.002	0.002	0.000	0.000	0.000	0.000
219	A	219	PHE	0	-0.001	0.004	51.589	0.002	0.002	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.000	0.016	53.857	0.000	0.000	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.037	0.024	56.003	0.000	0.000	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.925	0.958	59.187	0.023	0.023	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.020	0.002	57.758	0.000	0.000	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.068	-0.007	55.654	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.048	-0.034	51.859	0.003	0.003	0.000	0.000	0.000	0.000
226	A	226	THR	0	-0.002	0.027	52.579	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.082	0.028	45.520	0.002	0.002	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.011	0.000	47.975	0.001	0.001	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.755	-0.810	49.240	-0.015	-0.015	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.016	0.001	44.847	0.002	0.002	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.050	0.013	44.320	0.002	0.002	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.045	-0.004	45.662	0.003	0.003	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.002	-0.003	47.682	0.003	0.003	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.011	-0.004	43.379	0.002	0.002	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.020	0.010	42.669	0.003	0.003	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.888	0.961	43.365	0.002	0.002	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.042	-0.042	44.838	0.004	0.004	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.022	0.003	39.360	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.000	-0.009	39.833	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.880	-0.900	35.302	-0.024	-0.024	0.000	0.000	0.000	0.000
241	A	241	PRO	0	0.009	0.021	37.943	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.028	-0.017	40.069	-0.005	-0.005	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.037	0.004	38.762	0.002	0.002	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.018	-0.014	41.838	0.003	0.003	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.817	-0.900	37.191	-0.085	-0.085	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.021	-0.012	36.713	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.029	-0.016	40.613	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.861	-0.926	41.289	-0.075	-0.075	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.033	-0.014	36.658	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.033	-0.015	40.566	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.046	0.036	43.593	0.003	0.003	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.023	-0.021	42.527	0.003	0.003	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.016	0.017	43.104	0.002	0.002	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.036	-0.008	46.734	0.004	0.004	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.028	-0.015	48.918	0.003	0.003	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.044	-0.020	46.935	0.004	0.004	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.056	-0.049	49.938	0.003	0.003	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.018	0.021	52.582	0.003	0.003	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.020	0.000	52.462	0.003	0.003	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.070	0.048	51.647	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.059	0.021	46.346	0.002	0.002	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.023	-0.023	49.424	0.002	0.002	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.788	-0.859	51.537	-0.034	-0.034	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.013	0.021	48.908	0.004	0.004	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.051	-0.027	48.275	0.002	0.002	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.004	0.012	50.236	0.003	0.003	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.010	-0.012	52.965	0.003	0.003	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.014	0.016	45.655	0.002	0.002	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.875	0.918	50.272	0.021	0.021	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.906	-0.964	51.498	-0.014	-0.014	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.035	-0.009	50.787	0.002	0.002	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.060	-0.019	46.335	0.002	0.002	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.082	-0.034	50.038	0.004	0.004	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.034	-0.019	53.187	0.004	0.004	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.003	0.013	51.827	0.001	0.001	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.025	-0.014	50.007	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.049	-0.030	53.757	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.015	0.008	55.169	0.000	0.000	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.906	0.974	55.722	0.019	0.019	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.011	-0.004	51.559	0.001	0.001	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.023	0.004	49.548	0.000	0.000	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.004	0.011	46.589	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.018	-0.011	48.086	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.037	-0.018	45.812	0.003	0.003	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.018	-0.008	47.807	0.001	0.001	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.045	-0.016	42.638	0.004	0.004	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.013	0.007	44.885	-0.004	-0.004	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.760	-0.810	41.333	-0.043	-0.043	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.734	-0.827	37.673	-0.044	-0.044	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.831	-0.918	34.045	-0.064	-0.064	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.032	-0.011	36.901	-0.008	-0.008	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.022	0.030	33.720	0.004	0.004	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.065	0.007	37.153	0.000	0.000	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.005	0.008	35.076	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.766	-0.826	34.986	-0.124	-0.124	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.010	0.000	37.592	0.000	0.000	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.032	0.016	40.237	0.002	0.002	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.929	0.957	33.670	0.147	0.147	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.015	-0.004	39.313	0.005	0.005	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.066	-0.039	41.203	0.005	0.005	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.093	-0.028	41.650	0.002	0.002	0.000	0.000	0.000	0.000
302	A	302	GLY	0	0.012	0.008	42.099	0.001	0.001	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.072	-0.042	36.259	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.944	-0.962	34.866	-0.170	-0.170	0.000	0.000	0.000	0.000
305	A	502	HOH	0	-0.059	-0.102	39.284	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	510	HOH	0	-0.047	-0.055	16.424	0.021	0.021	0.000	0.000	0.000	0.000
307	A	521	HOH	0	-0.055	-0.054	54.714	0.000	0.000	0.000	0.000	0.000	0.000
308	A	522	HOH	0	-0.008	-0.035	23.693	-0.008	-0.008	0.000	0.000	0.000	0.000
309	A	526	HOH	0	-0.015	-0.006	11.075	0.015	0.015	0.000	0.000	0.000	0.000
310	A	540	HOH	0	-0.037	-0.044	54.027	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	543	HOH	0	0.018	0.022	2.910	-2.521	-1.144	0.538	-0.808	-1.107	-0.007
312	A	551	HOH	0	0.012	0.011	30.199	0.001	0.001	0.000	0.000	0.000	0.000
313	A	554	HOH	0	-0.043	-0.038	47.473	0.000	0.000	0.000	0.000	0.000	0.000
314	A	561	HOH	0	-0.065	-0.051	10.772	0.012	0.012	0.000	0.000	0.000	0.000
315	A	565	HOH	0	-0.057	-0.047	57.554	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	569	HOH	0	-0.009	-0.037	10.678	-0.033	-0.033	0.000	0.000	0.000	0.000
317	A	576	HOH	0	-0.032	-0.023	31.207	0.002	0.002	0.000	0.000	0.000	0.000
318	A	578	HOH	0	-0.018	-0.040	40.793	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	579	HOH	0	-0.001	-0.002	14.769	0.025	0.025	0.000	0.000	0.000	0.000
320	A	581	HOH	0	-0.035	-0.038	31.171	0.002	0.002	0.000	0.000	0.000	0.000
321	A	582	HOH	0	-0.054	-0.051	23.581	0.012	0.012	0.000	0.000	0.000	0.000
322	A	585	HOH	0	-0.060	-0.050	54.430	0.001	0.001	0.000	0.000	0.000	0.000
323	A	588	HOH	0	0.026	0.028	9.230	-0.014	-0.014	0.000	0.000	0.000	0.000
324	A	590	HOH	0	-0.015	-0.020	12.375	-0.054	-0.054	0.000	0.000	0.000	0.000
325	A	591	HOH	0	-0.029	-0.034	17.122	0.000	0.000	0.000	0.000	0.000	0.000
326	A	595	HOH	0	-0.055	-0.034	34.355	0.001	0.001	0.000	0.000	0.000	0.000
327	A	598	HOH	0	-0.034	-0.029	44.037	0.000	0.000	0.000	0.000	0.000	0.000
328	A	599	HOH	0	-0.004	0.003	38.223	0.001	0.001	0.000	0.000	0.000	0.000
329	A	600	HOH	0	-0.022	-0.031	12.817	-0.029	-0.029	0.000	0.000	0.000	0.000
330	A	602	HOH	0	0.011	0.015	18.240	-0.017	-0.017	0.000	0.000	0.000	0.000
331	A	604	HOH	0	-0.017	-0.027	35.855	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	612	HOH	0	-0.031	-0.026	14.573	-0.004	-0.004	0.000	0.000	0.000	0.000
333	A	614	HOH	0	-0.033	-0.021	19.251	0.015	0.015	0.000	0.000	0.000	0.000
334	A	618	HOH	0	-0.017	-0.017	21.658	0.017	0.017	0.000	0.000	0.000	0.000
335	A	620	HOH	0	0.021	0.020	51.241	0.000	0.000	0.000	0.000	0.000	0.000
336	A	621	HOH	0	-0.010	-0.015	21.599	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	632	HOH	0	0.016	-0.008	12.967	-0.012	-0.012	0.000	0.000	0.000	0.000
338	A	633	HOH	0	-0.001	0.010	52.881	0.000	0.000	0.000	0.000	0.000	0.000
339	A	635	HOH	0	-0.045	-0.025	31.885	0.004	0.004	0.000	0.000	0.000	0.000
340	A	639	HOH	0	-0.005	-0.012	12.645	-0.055	-0.055	0.000	0.000	0.000	0.000
341	A	641	HOH	0	0.015	0.005	14.509	-0.017	-0.017	0.000	0.000	0.000	0.000
342	A	654	HOH	0	0.055	0.035	50.683	0.001	0.001	0.000	0.000	0.000	0.000
343	A	656	HOH	0	0.007	0.009	45.177	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	658	HOH	0	0.001	-0.008	36.667	0.003	0.003	0.000	0.000	0.000	0.000
345	A	668	HOH	0	0.009	0.000	14.156	-0.023	-0.023	0.000	0.000	0.000	0.000
346	A	670	HOH	0	-0.033	-0.018	57.736	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	680	HOH	0	0.034	0.019	50.595	0.000	0.000	0.000	0.000	0.000	0.000
348	A	681	HOH	0	-0.006	-0.004	55.541	0.000	0.000	0.000	0.000	0.000	0.000
349	A	692	HOH	0	0.008	0.007	50.607	0.001	0.001	0.000	0.000	0.000	0.000
350	A	710	HOH	0	0.022	0.012	38.216	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	722	HOH	0	0.023	0.010	19.203	0.024	0.024	0.000	0.000	0.000	0.000
352	A	724	HOH	0	0.013	0.007	4.653	-0.209	-0.159	0.000	-0.005	-0.045	0.000

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