FMO DATABASE

FMODB ID: 9YVQ2

Calculation Name: 5RFA-A-Xray108

Preferred Name:

Target Type:

Ligand Name: 1-methyl-n-{[(2s)-oxolan-2-yl]methyl}-1h-pyrazole-3-carboxamide

ligand 3-letter code: JGY

PDB ID: 5RFA

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	334
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4396112.694127
FMO2-HF: Nuclear repulsion	4272732.882078
FMO2-HF: Total energy	-123379.812049
FMO2-MP2: Total energy	-123727.180351

3D Structure

Snapshot

Ligand structure

JGY

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.
-81.754	-60.887	43.571	-19.791	-44.649	0.041

Interactive mode: IFIE and PIEDA for fragment #334(A:403:JGY )

Summations of interaction energy for fragment #334(A:403:JGY )

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.
-81.754	-60.887	43.571	-19.791	-44.649	-0.041

Interaction energy analysis for fragmet #334(A:403:JGY )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.042 / 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	-0.004	-0.001	8.331	-0.106	-0.106	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.058	-0.022	9.073	-0.006	-0.006	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.018	-0.003	6.139	0.549	0.549	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.925	0.946	6.127	-3.620	-3.620	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.896	0.954	5.606	1.190	1.190	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.023	0.010	2.906	-5.595	-4.145	7.242	-2.091	-6.600	0.014
7	A	7	ALA	0	0.031	0.030	3.335	-3.652	-1.706	0.416	-0.798	-1.565	-0.003
8	A	8	PHE	0	0.007	-0.022	2.699	-8.220	-4.064	6.371	-2.341	-8.186	-0.019
9	A	9	PRO	0	0.018	0.005	3.232	1.683	1.799	0.064	0.293	-0.473	0.000
10	A	10	SER	0	0.035	0.000	6.287	-0.227	-0.227	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.043	0.039	9.071	0.102	0.102	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.843	0.911	10.351	0.539	0.539	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.038	0.022	10.036	0.072	0.072	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.832	-0.904	12.280	-0.429	-0.429	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.066	-0.024	14.734	0.072	0.072	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.045	-0.023	15.557	0.050	0.050	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.050	0.021	15.824	-0.026	-0.026	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.012	-0.007	18.530	0.047	0.047	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.014	-0.014	22.006	-0.018	-0.018	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.020	-0.025	24.464	0.010	0.010	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.025	0.020	26.860	0.001	0.001	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.028	0.005	30.153	0.005	0.005	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.014	-0.001	32.699	0.004	0.004	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.001	-0.015	34.655	0.001	0.001	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.030	0.011	28.815	0.006	0.006	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.001	-0.014	26.462	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.044	-0.023	23.565	0.000	0.000	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.069	-0.040	19.722	0.016	0.016	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.025	0.010	21.413	0.001	0.001	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.003	-0.009	15.401	-0.021	-0.021	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.002	-0.007	19.242	0.032	0.032	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.019	-0.012	16.474	-0.034	-0.034	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.790	-0.886	20.634	-0.295	-0.295	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.853	-0.903	23.685	-0.207	-0.207	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.003	0.002	24.210	0.020	0.020	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.005	-0.007	23.067	-0.029	-0.029	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.018	0.020	20.551	0.024	0.024	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.018	-0.002	21.680	-0.022	-0.022	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.036	0.026	21.553	0.010	0.010	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.829	0.890	24.000	0.201	0.201	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.039	-0.047	23.989	0.024	0.024	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.024	0.014	27.266	0.014	0.014	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.072	-0.050	28.900	0.015	0.015	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.089	-0.031	31.354	0.012	0.012	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.005	-0.006	32.687	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.020	-0.041	32.972	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.834	-0.909	33.981	-0.077	-0.077	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.801	-0.892	34.955	-0.096	-0.096	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.008	0.001	28.431	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.007	0.023	32.755	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.098	-0.070	35.310	0.005	0.005	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.027	0.044	32.091	0.004	0.004	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.020	-0.019	35.030	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.033	-0.030	29.691	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.823	-0.905	34.171	-0.137	-0.137	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.868	-0.924	36.386	-0.086	-0.086	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.064	-0.047	34.983	0.002	0.002	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.004	-0.008	32.956	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.004	0.011	36.207	0.002	0.002	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.855	0.936	39.509	0.087	0.087	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.868	0.961	35.014	0.119	0.119	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.018	0.008	37.995	0.002	0.002	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.054	0.030	34.970	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.050	0.044	34.837	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.037	-0.025	36.337	0.004	0.004	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.003	0.004	30.608	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.017	0.015	31.822	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.008	0.021	26.201	-0.012	-0.012	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.046	-0.022	27.149	0.022	0.022	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.074	0.039	24.278	-0.022	-0.022	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.025	0.015	24.132	0.015	0.015	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.010	-0.017	25.419	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.016	0.004	28.072	0.014	0.014	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.007	0.002	28.943	-0.019	-0.019	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.016	0.008	25.823	0.004	0.004	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.923	0.967	30.463	0.128	0.128	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.022	0.015	30.494	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.063	-0.049	32.861	0.013	0.013	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.014	-0.010	33.248	0.008	0.008	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.023	-0.013	31.364	-0.010	-0.010	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.016	0.006	30.280	0.007	0.007	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.001	0.026	29.148	-0.016	-0.016	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.019	0.023	24.306	0.014	0.014	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.032	-0.016	24.784	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.010	-0.007	24.118	0.024	0.024	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.012	0.017	21.280	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.023	-0.017	24.696	0.026	0.026	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.879	0.941	24.906	0.221	0.221	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.001	-0.019	26.627	0.026	0.026	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.846	0.924	27.605	0.176	0.176	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.001	-0.009	27.090	0.015	0.015	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.867	-0.933	30.125	-0.150	-0.150	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.046	-0.021	27.953	0.008	0.008	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.038	0.002	25.879	-0.014	-0.014	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.011	-0.011	19.648	0.043	0.043	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.016	0.001	22.757	-0.012	-0.012	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.856	0.925	18.633	0.275	0.275	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.001	0.006	17.988	-0.054	-0.054	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.049	-0.011	14.097	0.030	0.030	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.897	0.914	15.383	0.285	0.285	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.069	-0.051	14.403	-0.107	-0.107	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.955	0.972	13.641	0.552	0.552	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.014	0.014	14.649	-0.112	-0.112	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.005	-0.003	11.375	0.053	0.053	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.834	0.900	14.269	0.277	0.277	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.049	-0.023	9.776	0.036	0.036	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.046	0.016	12.945	0.107	0.107	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.031	0.013	12.884	-0.099	-0.099	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.001	-0.013	11.950	0.062	0.062	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.050	-0.020	8.815	-0.041	-0.041	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.026	-0.031	4.083	-0.207	-0.087	0.000	-0.012	-0.109	0.000
112	A	112	PHE	0	-0.014	-0.006	4.667	-0.493	-0.416	0.000	-0.003	-0.074	0.000
113	A	113	SER	0	0.006	0.013	3.952	-0.872	-0.587	0.001	-0.096	-0.190	0.000
114	A	114	VAL	0	0.013	0.003	6.036	0.406	0.406	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.001	0.012	9.767	0.063	0.063	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.052	0.047	11.528	0.077	0.077	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.051	0.002	14.755	0.024	0.024	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.049	0.012	17.688	0.016	0.016	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.007	0.004	21.488	0.000	0.000	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.035	0.015	20.957	0.014	0.014	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.064	-0.019	20.127	-0.013	-0.013	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.005	-0.019	14.626	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.073	-0.039	16.030	0.070	0.070	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.031	0.005	13.609	0.095	0.095	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.026	-0.013	7.342	-0.145	-0.145	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.000	0.001	8.639	0.330	0.330	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.019	0.020	2.147	-1.086	-1.488	2.504	-0.473	-1.629	-0.004
128	A	128	CYS	0	-0.022	0.002	6.629	0.698	0.698	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.036	0.020	7.151	-0.546	-0.546	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.025	0.020	9.572	0.148	0.148	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.721	0.810	12.462	-0.007	-0.007	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.037	0.013	15.073	-0.050	-0.050	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.050	0.006	17.667	-0.039	-0.039	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.018	-0.033	17.185	-0.008	-0.008	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.030	-0.016	17.761	-0.022	-0.022	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.009	-0.011	12.380	-0.047	-0.047	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.877	0.935	13.909	-0.064	-0.064	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.015	0.003	13.750	-0.026	-0.026	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.016	-0.017	14.835	0.126	0.126	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.018	-0.002	14.071	-0.079	-0.079	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.067	0.049	18.995	0.038	0.038	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.063	0.027	22.387	-0.042	-0.042	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.047	0.019	24.180	0.006	0.006	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.028	-0.022	18.621	-0.030	-0.030	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.021	0.009	19.126	-0.054	-0.054	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.057	0.012	19.738	0.018	0.018	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.037	-0.016	15.044	-0.034	-0.034	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.038	-0.032	12.338	0.009	0.009	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.016	-0.016	9.854	-0.107	-0.107	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.022	-0.032	6.471	0.151	0.151	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.015	-0.008	4.518	-2.098	-1.947	0.000	-0.011	-0.140	0.000
152	A	152	ILE	0	-0.036	-0.007	5.320	0.852	0.852	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.921	-0.955	6.477	0.171	0.171	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.047	0.015	7.837	-0.074	-0.074	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.866	-0.923	8.793	-0.325	-0.325	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.011	0.001	11.753	-0.030	-0.030	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.002	0.003	9.545	-0.137	-0.137	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.023	-0.006	9.739	0.287	0.287	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.063	0.017	9.975	-0.354	-0.354	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.007	0.018	9.780	0.034	0.034	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.014	0.023	12.033	0.113	0.113	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.026	0.043	13.684	-0.048	-0.048	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.036	0.011	16.345	0.014	0.014	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.010	0.006	17.726	0.067	0.067	0.000	0.000	0.000	0.000
165	A	165	MET	0	-0.016	-0.002	20.894	0.036	0.036	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.860	-0.909	21.068	-0.139	-0.139	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.026	-0.006	22.535	0.014	0.014	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.029	0.001	24.905	0.009	0.009	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.039	-0.023	24.514	0.006	0.006	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.027	0.024	23.227	0.020	0.020	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.038	-0.004	19.218	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.047	-0.037	16.820	-0.037	-0.037	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.054	0.023	18.205	-0.011	-0.011	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.027	-0.001	17.870	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.035	-0.003	18.328	0.029	0.029	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.702	-0.819	16.141	-0.489	-0.489	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.023	-0.025	15.151	0.041	0.041	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.924	-0.933	18.447	-0.286	-0.286	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.003	-0.004	20.665	0.044	0.044	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.026	-0.026	21.379	0.050	0.050	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.035	0.002	20.200	-0.053	-0.053	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.058	-0.020	14.272	0.020	0.020	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.051	0.015	19.148	0.023	0.023	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.020	-0.003	21.754	-0.007	-0.007	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.043	-0.004	20.949	0.016	0.016	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.057	0.025	24.876	-0.012	-0.012	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.689	-0.773	25.668	-0.191	-0.191	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.884	0.950	27.218	0.093	0.093	0.000	0.000	0.000	0.000
189	A	189	GLN	0	0.006	0.005	29.398	-0.008	-0.008	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.015	-0.024	30.571	0.014	0.014	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.014	-0.003	30.671	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.030	0.008	26.855	-0.013	-0.013	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.004	0.007	27.267	0.000	0.000	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.030	0.013	22.552	-0.012	-0.012	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.013	0.006	24.057	0.016	0.016	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.010	-0.009	23.281	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.818	-0.882	17.757	0.044	0.044	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.026	-0.040	19.998	0.027	0.027	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.011	-0.008	16.051	-0.008	-0.008	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.024	-0.003	11.543	-0.034	-0.034	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.004	-0.034	13.992	0.131	0.131	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.011	0.005	12.632	0.093	0.093	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.009	-0.018	9.408	0.176	0.176	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.003	0.025	11.353	0.309	0.309	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.018	-0.014	13.826	0.126	0.126	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.038	0.030	10.009	0.060	0.060	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.016	0.005	10.312	0.119	0.119	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.001	0.000	11.603	0.031	0.031	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.008	-0.033	13.547	-0.076	-0.076	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.044	0.025	9.267	-0.106	-0.106	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.012	-0.013	11.134	-0.092	-0.092	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.003	0.009	13.911	-0.149	-0.149	0.000	0.000	0.000	0.000
213	A	213	ILE	0	0.003	0.009	9.589	-0.153	-0.153	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.049	-0.034	8.867	-0.383	-0.383	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.024	-0.005	12.729	-0.054	-0.054	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.837	-0.905	15.990	0.946	0.946	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.855	0.894	15.798	-0.523	-0.523	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.048	-0.024	20.545	-0.093	-0.093	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.015	0.003	17.478	-0.061	-0.061	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.008	0.009	20.267	-0.019	-0.019	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.006	0.006	23.769	-0.041	-0.041	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.919	0.949	27.387	-0.210	-0.210	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.046	-0.014	28.967	-0.027	-0.027	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.057	-0.007	27.576	0.016	0.016	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.040	-0.045	25.899	-0.011	-0.011	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.027	0.013	28.326	-0.007	-0.007	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.082	0.039	22.797	0.012	0.012	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.003	0.002	26.407	0.005	0.005	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.834	-0.882	29.313	0.185	0.185	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.041	0.019	21.113	0.005	0.005	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.027	-0.001	23.909	0.023	0.023	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.035	0.000	26.101	-0.009	-0.009	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.006	-0.006	25.849	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.024	0.002	22.587	0.006	0.006	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.016	0.012	24.212	-0.008	-0.008	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.886	0.961	26.536	-0.178	-0.178	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.023	-0.024	23.840	-0.012	-0.012	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.038	-0.006	23.269	0.005	0.005	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.023	0.003	18.137	0.037	0.037	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.876	-0.900	17.446	0.033	0.033	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.008	0.004	20.158	0.039	0.039	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.009	-0.003	17.964	0.002	0.002	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.025	-0.005	19.663	-0.023	-0.023	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.009	-0.029	20.819	0.035	0.035	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.860	-0.920	18.560	0.071	0.071	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.012	-0.001	15.980	0.057	0.057	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.011	-0.007	16.689	0.074	0.074	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.830	-0.908	18.573	0.173	0.173	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.070	-0.035	12.347	0.023	0.023	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.028	-0.012	13.390	0.122	0.122	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.035	0.033	15.383	0.032	0.032	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.010	-0.019	12.910	-0.018	-0.018	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.009	0.012	10.453	-0.027	-0.027	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.045	-0.027	14.334	-0.051	-0.051	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.028	-0.019	16.487	-0.037	-0.037	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.041	-0.019	9.706	0.030	0.030	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.044	-0.044	14.614	-0.031	-0.031	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.004	0.018	16.849	-0.021	-0.021	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.025	0.005	19.003	-0.016	-0.016	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.054	0.047	20.539	0.040	0.040	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.067	0.026	18.969	0.027	0.027	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.014	-0.013	21.098	0.024	0.024	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.743	-0.826	24.168	0.253	0.253	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.008	0.023	17.394	0.007	0.007	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.056	-0.036	21.204	0.019	0.019	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.014	0.022	22.224	-0.012	-0.012	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.014	-0.017	21.975	-0.010	-0.010	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.003	0.001	18.198	0.003	0.003	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.853	0.929	21.715	-0.224	-0.224	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.853	-0.944	25.067	0.241	0.241	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.001	0.011	20.468	-0.009	-0.009	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.067	-0.023	21.264	-0.013	-0.013	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.099	-0.041	24.672	-0.034	-0.034	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.082	-0.052	27.680	-0.036	-0.036	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.018	0.022	25.387	-0.010	-0.010	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.028	-0.016	19.621	-0.007	-0.007	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.039	-0.012	24.888	0.013	0.013	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.008	0.007	26.832	-0.013	-0.013	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.846	0.934	23.747	-0.395	-0.395	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.005	-0.010	19.150	-0.004	-0.004	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.009	0.009	15.568	-0.048	-0.048	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.001	0.012	10.843	0.110	0.110	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.052	-0.017	13.699	0.150	0.150	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.013	-0.006	15.033	-0.150	-0.150	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.014	-0.007	17.177	-0.037	-0.037	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.049	-0.013	15.790	-0.099	-0.099	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.008	-0.022	16.477	0.119	0.119	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.779	-0.862	11.075	1.126	1.126	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.716	-0.810	11.741	0.472	0.472	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.788	-0.879	8.162	-0.269	-0.269	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.027	-0.010	4.908	-0.613	-0.613	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.031	0.020	5.252	0.293	0.293	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.043	-0.008	7.058	0.882	0.882	0.000	0.000	0.000	0.000
294	A	294	PHE	0	-0.008	0.001	6.156	0.357	0.357	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.726	-0.813	2.564	-5.112	-3.749	2.361	-1.277	-2.447	-0.016
296	A	296	VAL	0	-0.021	-0.007	4.311	5.280	5.583	0.001	-0.012	-0.292	0.000
297	A	297	VAL	0	0.020	0.007	6.444	-0.038	-0.038	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.879	0.951	2.271	-12.864	-7.855	2.296	-2.014	-5.291	0.019
299	A	299	GLN	0	-0.003	-0.013	2.101	-21.960	-16.297	7.545	-4.958	-8.250	-0.012
300	A	300	CYS	0	-0.104	-0.055	2.994	-4.919	-5.499	0.203	1.528	-1.151	-0.003
301	A	301	SER	-1	-0.953	-0.960	2.585	-19.173	-14.539	1.874	-2.759	-3.749	-0.036
302	A	504	HOH	0	-0.049	-0.047	20.540	0.016	0.016	0.000	0.000	0.000	0.000
303	A	509	HOH	0	-0.007	-0.008	16.842	0.017	0.017	0.000	0.000	0.000	0.000
304	A	525	HOH	0	-0.015	-0.021	32.237	0.002	0.002	0.000	0.000	0.000	0.000
305	A	532	HOH	0	-0.028	-0.035	24.798	0.009	0.009	0.000	0.000	0.000	0.000
306	A	543	HOH	0	-0.009	-0.029	14.060	-0.021	-0.021	0.000	0.000	0.000	0.000
307	A	550	HOH	0	-0.006	-0.025	39.544	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	555	HOH	0	-0.058	-0.049	36.602	0.000	0.000	0.000	0.000	0.000	0.000
309	A	574	HOH	0	-0.012	-0.009	29.900	0.002	0.002	0.000	0.000	0.000	0.000
310	A	585	HOH	0	-0.042	-0.031	29.020	-0.008	-0.008	0.000	0.000	0.000	0.000
311	A	586	HOH	0	-0.036	-0.028	24.427	0.003	0.003	0.000	0.000	0.000	0.000
312	A	590	HOH	0	-0.038	-0.043	12.240	0.002	0.002	0.000	0.000	0.000	0.000
313	A	596	HOH	0	-0.026	-0.042	3.324	-0.655	-0.332	0.018	-0.163	-0.178	-0.001
314	A	611	HOH	0	-0.024	-0.032	14.938	0.036	0.036	0.000	0.000	0.000	0.000
315	A	612	HOH	0	-0.008	-0.010	2.823	2.073	3.158	0.174	-0.574	-0.685	-0.004
316	A	620	HOH	0	0.001	0.000	33.681	0.000	0.000	0.000	0.000	0.000	0.000
317	A	624	HOH	0	-0.042	-0.045	24.786	0.003	0.003	0.000	0.000	0.000	0.000
318	A	626	HOH	0	-0.011	-0.012	29.193	0.001	0.001	0.000	0.000	0.000	0.000
319	A	637	HOH	0	-0.013	-0.024	18.647	-0.012	-0.012	0.000	0.000	0.000	0.000
320	A	649	HOH	0	-0.015	-0.008	35.405	0.000	0.000	0.000	0.000	0.000	0.000
321	A	650	HOH	0	-0.019	-0.023	8.624	0.079	0.079	0.000	0.000	0.000	0.000
322	A	655	HOH	0	-0.022	-0.047	9.961	0.055	0.055	0.000	0.000	0.000	0.000
323	A	660	HOH	0	-0.013	-0.023	1.870	-6.985	-11.817	12.501	-4.030	-3.640	0.024
324	A	674	HOH	0	0.004	0.004	25.977	-0.003	-0.003	0.000	0.000	0.000	0.000
325	A	675	HOH	0	-0.005	-0.003	22.103	0.005	0.005	0.000	0.000	0.000	0.000
326	A	679	HOH	0	-0.006	-0.013	17.265	-0.028	-0.028	0.000	0.000	0.000	0.000
327	A	684	HOH	0	-0.003	-0.035	27.280	0.006	0.006	0.000	0.000	0.000	0.000
328	A	693	HOH	0	0.002	-0.008	25.011	-0.011	-0.011	0.000	0.000	0.000	0.000
329	A	703	HOH	0	-0.024	-0.017	28.058	-0.006	-0.006	0.000	0.000	0.000	0.000
330	A	717	HOH	0	0.004	-0.007	29.605	0.006	0.006	0.000	0.000	0.000	0.000
331	A	719	HOH	0	0.034	0.020	24.705	0.014	0.014	0.000	0.000	0.000	0.000
332	A	728	HOH	0	0.009	-0.001	17.053	0.018	0.018	0.000	0.000	0.000	0.000
333	A	782	HOH	0	-0.030	-0.019	17.464	0.017	0.017	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #334(A:403:JGY )