FMO DATABASE

FMODB ID: MM14Z

Calculation Name: 5RGJ-A-Xray108

Preferred Name:

Target Type:

Ligand Name: (5s)-7-(pyrazin-2-yl)-2-oxa-7-azaspiro[4.4]nonane

ligand 3-letter code: U0S

PDB ID: 5RGJ

Chain ID: A

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-06-05

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	330
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4417791.653321
FMO2-HF: Nuclear repulsion	4294089.746747
FMO2-HF: Total energy	-123701.906574
FMO2-MP2: Total energy	-124050.310459

3D Structure

Snapshot

Ligand structure

U0S

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.
-56.038	-42.281	26.652	-11.488	-28.919	0.027

Interactive mode: IFIE and PIEDA for fragment #330(A:404:U0S )

Summations of interaction energy for fragment #330(A:404:U0S )

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.
-56.038	-42.281	26.652	-11.488	-28.919	-0.027

Interaction energy analysis for fragmet #330(A:404:U0S )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.027 / q_NPA : 0.009

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	0.016	0.005	26.962	-0.006	-0.006	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.054	-0.018	27.098	0.014	0.014	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.014	-0.004	24.028	0.016	0.016	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.940	0.956	22.621	-0.235	-0.235	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.895	0.956	21.841	-0.119	-0.119	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.020	0.004	16.663	0.018	0.018	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.019	0.022	14.964	-0.027	-0.027	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.013	-0.010	10.309	0.060	0.060	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.013	0.002	8.913	-0.080	-0.080	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.021	-0.023	8.793	0.115	0.115	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.041	0.039	6.306	-0.221	-0.221	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.893	0.938	1.903	-24.219	-24.726	9.920	-3.322	-6.091	0.036
13	A	13	VAL	0	0.056	0.035	3.745	-1.793	-1.606	0.001	0.039	-0.227	0.000
14	A	14	GLU	-1	-0.836	-0.904	7.059	0.304	0.304	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.050	-0.009	4.534	0.132	0.226	0.000	-0.012	-0.082	0.000
16	A	16	CYS	0	-0.060	-0.026	5.376	-0.615	-0.615	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.046	0.025	7.803	0.106	0.106	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.000	-0.001	11.338	0.088	0.088	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.011	0.005	13.844	0.031	0.031	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.026	-0.024	17.597	-0.029	-0.029	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.019	-0.006	20.132	0.022	0.022	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.055	-0.022	23.766	-0.012	-0.012	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.015	0.000	26.664	0.012	0.012	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.013	-0.007	28.868	0.001	0.001	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.034	0.004	25.923	0.016	0.016	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.009	0.012	22.139	-0.019	-0.019	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.040	-0.014	20.390	0.017	0.017	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.061	-0.033	16.115	0.003	0.003	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.023	0.008	15.622	0.010	0.010	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.006	0.000	9.492	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.011	-0.008	9.766	0.021	0.021	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.007	-0.005	6.952	-0.544	-0.544	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.769	-0.865	7.927	-2.042	-2.042	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.858	-0.905	9.641	-0.888	-0.888	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.005	0.006	12.506	0.246	0.246	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.002	-0.006	12.880	-0.169	-0.169	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.020	-0.016	12.988	0.196	0.196	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.012	-0.005	16.027	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.047	0.029	18.763	0.003	0.003	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.836	0.897	22.057	0.200	0.200	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.041	-0.051	24.912	0.004	0.004	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.027	0.016	23.001	0.016	0.016	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.074	-0.051	25.512	0.012	0.012	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.091	-0.032	28.494	0.008	0.008	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.006	-0.001	30.454	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.018	-0.038	33.307	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.824	-0.907	34.184	-0.078	-0.078	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.814	-0.899	33.827	-0.112	-0.112	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.001	0.006	29.830	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.002	0.026	34.050	0.001	0.001	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.093	-0.067	37.360	0.006	0.006	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.024	0.043	32.845	0.001	0.001	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.012	-0.013	35.268	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.023	-0.039	29.208	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.853	-0.940	31.638	-0.213	-0.213	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.895	-0.936	33.124	-0.127	-0.127	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.057	-0.041	32.572	0.000	0.000	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.005	-0.004	27.065	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.027	-0.006	31.092	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.885	0.955	33.867	0.128	0.128	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.877	0.965	28.796	0.161	0.161	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.001	-0.006	29.406	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.045	0.034	24.511	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.066	0.051	24.935	-0.019	-0.019	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.036	-0.016	26.664	0.012	0.012	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.014	0.010	22.469	0.008	0.008	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.004	-0.003	22.557	-0.017	-0.017	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.018	0.005	16.119	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.052	-0.019	16.725	0.032	0.032	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.069	0.029	11.472	-0.043	-0.043	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.016	0.006	12.140	0.096	0.096	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.012	-0.012	12.914	-0.049	-0.049	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.022	-0.003	11.641	0.011	0.011	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.007	0.006	14.823	-0.022	-0.022	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.005	0.004	12.566	0.007	0.007	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.923	0.966	16.568	0.279	0.279	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.018	0.018	18.470	-0.062	-0.062	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.051	-0.039	18.813	0.051	0.051	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.016	-0.010	21.756	0.018	0.018	0.000	0.000	0.000	0.000
80	A	80	HIS	1	0.874	0.936	21.708	0.255	0.255	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.025	0.002	22.418	0.020	0.020	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.023	0.031	23.189	-0.020	-0.020	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.020	0.023	21.147	-0.034	-0.034	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.035	-0.017	23.642	0.009	0.009	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.025	0.005	24.976	0.015	0.015	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.028	0.023	19.491	0.007	0.007	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.046	-0.028	21.307	0.016	0.016	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.900	0.954	18.352	0.465	0.465	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.011	-0.024	18.243	0.055	0.055	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.852	0.925	16.763	0.686	0.686	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.004	-0.011	14.075	0.099	0.099	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.874	-0.934	16.144	-0.456	-0.456	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.035	-0.020	10.322	0.037	0.037	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.037	0.004	9.171	-0.030	-0.030	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.006	-0.005	6.562	0.524	0.524	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.019	0.011	3.677	-2.130	-1.369	0.023	-0.227	-0.556	0.001
97	A	97	LYS	1	0.895	0.938	2.399	-16.421	-8.891	6.710	-4.543	-9.698	0.000
98	A	98	THR	0	0.030	0.028	2.530	-7.087	-5.349	1.610	0.045	-3.392	-0.021
99	A	99	PRO	0	-0.024	-0.009	2.124	-6.938	-5.383	6.229	-2.892	-4.892	-0.015
100	A	100	LYS	1	0.888	0.920	3.069	2.668	0.851	0.166	2.167	-0.516	-0.001
101	A	101	TYR	0	-0.047	-0.047	5.448	0.607	0.607	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.943	0.967	8.189	0.194	0.194	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.018	0.015	11.818	-0.017	-0.017	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.007	0.000	14.510	0.050	0.050	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.835	0.902	16.792	0.175	0.175	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.048	-0.022	18.079	0.020	0.020	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.049	0.016	20.789	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.023	0.010	23.778	0.011	0.011	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.006	-0.009	25.676	0.005	0.005	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.063	-0.029	20.289	0.036	0.036	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.010	-0.028	19.676	-0.019	-0.019	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.005	-0.001	15.615	-0.011	-0.011	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.016	0.019	13.156	0.049	0.049	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.016	0.010	14.576	-0.072	-0.072	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.001	0.014	10.260	0.062	0.062	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.057	0.051	14.263	-0.080	-0.080	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.041	-0.001	14.440	0.023	0.023	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.062	0.026	17.141	-0.015	-0.015	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.008	0.009	18.678	0.001	0.001	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.025	0.009	15.513	0.009	0.009	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.067	-0.020	13.906	0.003	0.003	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.010	-0.019	11.542	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.096	-0.047	14.699	0.038	0.038	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.037	0.007	16.769	0.034	0.034	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.027	-0.014	13.239	-0.046	-0.046	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.006	0.001	16.027	0.021	0.021	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.015	0.015	16.875	-0.008	-0.008	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.013	0.009	19.141	-0.015	-0.015	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.018	0.008	20.608	0.017	0.017	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.018	0.022	22.153	-0.012	-0.012	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.729	0.814	23.974	-0.014	-0.014	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.025	0.008	27.703	-0.014	-0.014	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.032	0.017	30.301	-0.010	-0.010	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.002	-0.020	26.510	-0.010	-0.010	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.028	-0.015	27.354	-0.012	-0.012	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.021	-0.016	21.544	0.006	0.006	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.875	0.941	25.471	-0.031	-0.031	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.014	0.001	23.590	0.013	0.013	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.030	-0.025	22.930	0.010	0.010	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.025	-0.018	19.627	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.061	0.048	24.166	0.002	0.002	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.058	0.022	24.997	-0.022	-0.022	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.044	0.019	24.055	0.010	0.010	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.031	-0.022	20.724	-0.020	-0.020	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.025	0.005	20.116	-0.016	-0.016	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.047	0.008	18.324	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.031	-0.015	15.898	-0.052	-0.052	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.034	-0.030	11.729	0.000	0.000	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.013	-0.019	14.764	0.071	0.071	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.042	-0.041	9.534	-0.122	-0.122	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.011	-0.008	11.745	0.131	0.131	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.051	-0.021	6.294	-0.111	-0.111	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.934	-0.956	9.311	0.354	0.354	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.059	0.025	8.949	0.137	0.137	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.865	-0.916	4.737	2.393	2.567	0.000	-0.011	-0.162	0.000
156	A	156	CYS	0	-0.051	-0.019	4.397	-0.287	-0.152	0.000	-0.017	-0.118	0.000
157	A	157	VAL	0	-0.012	-0.005	4.565	0.104	0.185	0.000	-0.005	-0.076	0.000
158	A	158	SER	0	-0.013	-0.004	7.337	-0.346	-0.346	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.058	0.014	7.424	0.152	0.152	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.001	0.016	12.447	0.010	0.010	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.018	0.016	15.736	0.024	0.024	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.027	0.041	15.725	-0.040	-0.040	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.029	0.015	18.327	0.021	0.021	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.009	0.003	21.029	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	165	MET	0	0.003	0.011	24.099	0.007	0.007	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.862	-0.910	27.051	-0.029	-0.029	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.023	-0.005	29.449	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.017	-0.001	32.669	0.006	0.006	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.041	-0.024	34.985	0.003	0.003	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.024	0.021	31.888	0.007	0.007	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.031	-0.001	29.450	0.006	0.006	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.039	-0.035	25.239	-0.009	-0.009	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.048	0.022	26.267	0.004	0.004	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.021	-0.004	22.800	-0.009	-0.009	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.036	-0.006	20.520	0.016	0.016	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.722	-0.845	19.080	-0.280	-0.280	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.020	-0.018	14.017	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.974	-0.972	17.420	-0.421	-0.421	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.005	-0.008	20.361	0.022	0.022	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.020	-0.017	22.297	0.042	0.042	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.062	0.010	23.925	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.064	-0.025	19.431	0.012	0.012	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.046	0.011	25.957	0.009	0.009	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.044	-0.019	29.645	-0.011	-0.011	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.042	-0.010	29.012	0.001	0.001	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.027	0.018	30.350	-0.013	-0.013	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.698	-0.780	27.686	-0.172	-0.172	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.875	0.943	29.845	0.084	0.084	0.000	0.000	0.000	0.000
189	A	189	GLN	0	0.007	0.005	33.317	0.000	0.000	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.011	-0.023	35.002	0.006	0.006	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.014	-0.005	36.741	0.001	0.001	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.022	0.015	32.388	-0.006	-0.006	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.011	0.014	35.864	0.003	0.003	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.021	0.017	33.376	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.008	0.004	34.866	0.004	0.004	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.003	-0.010	35.680	0.001	0.001	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.815	-0.883	31.478	0.006	0.006	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.018	-0.034	34.082	0.005	0.005	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.016	-0.010	32.470	0.002	0.002	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.025	-0.007	26.715	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.011	-0.023	30.485	0.012	0.012	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.021	0.006	28.065	0.008	0.008	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.015	-0.021	25.031	0.013	0.013	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.000	0.022	28.207	0.014	0.014	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.001	-0.006	31.217	0.007	0.007	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.016	0.018	26.773	0.008	0.008	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.011	0.005	27.950	0.008	0.008	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.017	0.014	29.143	0.005	0.005	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.013	-0.037	30.112	0.001	0.001	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.039	0.021	27.296	0.006	0.006	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.010	-0.007	29.051	0.008	0.008	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.005	0.015	32.108	0.002	0.002	0.000	0.000	0.000	0.000
213	A	213	ILE	0	0.001	0.004	28.276	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.060	-0.041	27.526	0.015	0.015	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.041	-0.016	31.543	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.827	-0.901	34.222	0.114	0.114	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.848	0.891	34.941	-0.127	-0.127	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.035	-0.023	38.834	-0.010	-0.010	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.015	0.005	35.416	-0.006	-0.006	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.015	0.006	37.886	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.005	0.009	41.577	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.916	0.948	44.759	-0.052	-0.052	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.037	-0.013	45.963	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.059	-0.003	43.694	0.002	0.002	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.040	-0.044	42.445	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.021	0.014	43.900	0.000	0.000	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.082	0.034	37.765	0.001	0.001	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.001	0.001	41.679	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.836	-0.888	44.512	0.026	0.026	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.036	0.017	37.832	0.000	0.000	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.029	-0.003	39.294	0.002	0.002	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.023	0.008	41.885	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.005	-0.004	42.962	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.019	-0.002	38.668	0.000	0.000	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.019	0.013	40.486	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.888	0.960	42.163	-0.021	-0.021	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.025	-0.023	40.555	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.030	-0.002	38.455	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.012	-0.006	35.232	0.004	0.004	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.869	-0.897	31.871	-0.008	-0.008	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.008	0.003	35.203	0.006	0.006	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.018	-0.006	33.465	0.001	0.001	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.037	0.000	33.280	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.012	-0.026	34.924	0.005	0.005	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.853	-0.921	30.822	0.008	0.008	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.017	-0.005	29.655	0.011	0.011	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.017	-0.008	31.206	0.011	0.011	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.831	-0.905	31.667	0.043	0.043	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.065	-0.034	25.907	0.012	0.012	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.035	-0.016	27.844	0.017	0.017	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.040	0.032	30.149	0.006	0.006	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.019	-0.023	26.735	0.004	0.004	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.008	0.012	26.377	0.008	0.008	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.035	-0.017	29.999	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.023	-0.013	31.864	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.047	-0.021	27.012	0.002	0.002	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.049	-0.050	32.041	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.016	0.022	34.488	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.022	0.004	36.374	-0.008	-0.008	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.068	0.062	36.536	0.003	0.003	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.053	0.021	34.147	0.000	0.000	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.001	-0.010	36.728	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.796	-0.882	40.101	0.054	0.054	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.022	0.010	34.284	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.062	-0.037	37.533	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.018	0.022	39.071	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.011	-0.014	39.423	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.007	-0.002	35.522	0.000	0.000	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.853	0.930	39.258	-0.032	-0.032	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.845	-0.936	42.430	0.038	0.038	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.003	0.013	38.104	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.058	-0.020	38.437	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.088	-0.040	42.099	-0.005	-0.005	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.096	-0.057	45.227	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.035	0.026	42.779	0.000	0.000	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.032	-0.022	36.912	0.001	0.001	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.097	-0.046	42.268	0.001	0.001	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.002	0.004	43.405	0.001	0.001	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.886	0.962	41.302	-0.062	-0.062	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.003	-0.014	36.185	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.004	0.013	33.290	0.000	0.000	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.003	0.005	28.828	0.002	0.002	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.048	-0.015	30.899	0.005	0.005	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.021	-0.020	31.569	-0.006	-0.006	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.018	-0.002	33.600	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.041	-0.008	32.126	-0.009	-0.009	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.005	-0.022	33.962	0.008	0.008	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.792	-0.868	28.215	0.103	0.103	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.711	-0.808	28.760	0.054	0.054	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.791	-0.880	23.786	0.046	0.046	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.037	-0.013	22.452	0.019	0.019	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.040	0.026	20.828	-0.008	-0.008	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.048	-0.004	23.567	0.022	0.022	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.017	0.012	19.695	0.017	0.017	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.730	-0.804	18.789	0.249	0.249	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.007	0.002	20.411	0.034	0.034	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.049	0.024	21.853	0.015	0.015	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.896	0.970	14.820	-0.355	-0.355	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.011	-0.027	19.376	0.024	0.024	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.074	-0.039	20.559	0.003	0.003	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.069	-0.055	20.951	0.001	0.001	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.019	0.007	19.093	0.008	0.008	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.072	-0.040	14.239	0.045	0.045	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.928	-0.957	10.690	1.431	1.431	0.000	0.000	0.000	0.000
305	A	517	HOH	0	-0.010	-0.031	12.992	-0.018	-0.018	0.000	0.000	0.000	0.000
306	A	542	HOH	0	-0.015	-0.017	20.132	0.012	0.012	0.000	0.000	0.000	0.000
307	A	559	HOH	0	-0.051	-0.052	2.502	-1.036	0.504	1.121	-1.178	-1.482	-0.011
308	A	561	HOH	0	-0.004	-0.023	28.427	-0.007	-0.007	0.000	0.000	0.000	0.000
309	A	577	HOH	0	0.015	0.003	22.643	-0.007	-0.007	0.000	0.000	0.000	0.000
310	A	591	HOH	0	-0.048	-0.029	2.490	-2.408	-0.122	0.872	-1.532	-1.627	-0.016
311	A	593	HOH	0	-0.037	-0.043	24.923	-0.004	-0.004	0.000	0.000	0.000	0.000
312	A	597	HOH	0	-0.048	-0.035	44.491	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	603	HOH	0	-0.024	-0.036	20.602	0.012	0.012	0.000	0.000	0.000	0.000
314	A	609	HOH	0	-0.005	-0.012	35.123	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	624	HOH	0	-0.041	-0.042	25.085	-0.003	-0.003	0.000	0.000	0.000	0.000
316	A	628	HOH	0	-0.005	-0.007	24.800	-0.010	-0.010	0.000	0.000	0.000	0.000
317	A	631	HOH	0	-0.010	-0.014	32.614	0.004	0.004	0.000	0.000	0.000	0.000
318	A	634	HOH	0	-0.008	-0.009	18.971	0.003	0.003	0.000	0.000	0.000	0.000
319	A	645	HOH	0	-0.025	-0.032	15.850	-0.010	-0.010	0.000	0.000	0.000	0.000
320	A	648	HOH	0	-0.020	-0.017	6.754	0.451	0.451	0.000	0.000	0.000	0.000
321	A	649	HOH	0	-0.004	-0.002	12.068	0.116	0.116	0.000	0.000	0.000	0.000
322	A	651	HOH	0	-0.022	-0.046	27.487	0.003	0.003	0.000	0.000	0.000	0.000
323	A	661	HOH	0	-0.008	-0.048	29.200	0.006	0.006	0.000	0.000	0.000	0.000
324	A	669	HOH	0	-0.015	-0.025	26.416	-0.004	-0.004	0.000	0.000	0.000	0.000
325	A	673	HOH	0	0.004	-0.005	29.888	-0.005	-0.005	0.000	0.000	0.000	0.000
326	A	682	HOH	0	0.004	-0.007	27.965	-0.007	-0.007	0.000	0.000	0.000	0.000
327	A	708	HOH	0	-0.011	-0.011	19.551	0.019	0.019	0.000	0.000	0.000	0.000
328	A	716	HOH	0	0.034	0.020	39.682	0.002	0.002	0.000	0.000	0.000	0.000
329	A	724	HOH	0	0.014	0.002	32.180	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #330(A:404:U0S )