FMO DATABASE

FMODB ID: Z281N

Calculation Name: 5RFA-A-Xray170

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: 2020-11-02

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4395731.443966
FMO2-HF: Nuclear repulsion	4272352.691065
FMO2-HF: Total energy	-123378.752901
FMO2-MP2: Total energy	-123726.082677

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.
-69.464	-59.646	53.748	-17.009	-46.557	0.051

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.
-69.464	-59.646	53.748	-17.009	-46.557	-0.051

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 : -0.051 / q_NPA : -0.014

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	0.015	0.004	7.781	-0.021	-0.021	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.049	-0.012	8.634	0.031	0.031	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.018	-0.003	5.848	0.600	0.600	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.925	0.946	6.219	-3.552	-3.552	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.935	0.979	5.511	1.046	1.046	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.019	0.010	2.869	-2.313	-4.841	12.932	-2.692	-7.712	0.009
7	A	7	ALA	0	0.030	0.024	3.168	-4.899	-2.689	0.443	-0.974	-1.678	-0.006
8	A	8	PHE	0	-0.019	-0.031	2.794	-6.098	-1.734	4.088	-1.818	-6.634	-0.015
9	A	9	PRO	0	0.013	0.005	3.218	1.471	1.605	0.062	0.251	-0.447	0.000
10	A	10	SER	0	0.024	-0.017	6.477	-0.274	-0.274	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.034	0.036	9.110	0.048	0.048	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.913	0.941	10.451	0.372	0.372	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.044	0.026	10.074	0.049	0.049	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.831	-0.900	12.671	-0.204	-0.204	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.076	-0.026	14.807	0.055	0.055	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.034	-0.017	15.707	0.033	0.033	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.052	0.015	15.947	-0.026	-0.026	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.013	-0.006	18.669	0.042	0.042	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.004	-0.003	22.195	-0.014	-0.014	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.025	-0.026	24.705	0.006	0.006	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.027	0.022	27.070	0.003	0.003	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.029	0.003	30.381	0.003	0.003	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.030	-0.007	32.869	0.004	0.004	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.016	-0.024	34.752	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	25	THR	0	0.008	0.031	28.694	0.007	0.007	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.003	-0.016	26.687	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.058	-0.033	23.514	0.001	0.001	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.067	-0.036	19.912	0.019	0.019	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.023	0.007	21.616	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.005	-0.008	15.719	-0.014	-0.014	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.017	-0.010	19.403	0.025	0.025	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.021	-0.012	16.617	-0.028	-0.028	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.796	-0.887	20.691	-0.248	-0.248	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.916	-0.953	23.703	-0.177	-0.177	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.021	-0.008	24.268	0.017	0.017	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.002	-0.007	23.273	-0.024	-0.024	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.014	0.017	20.708	0.021	0.021	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.013	-0.006	21.882	-0.017	-0.017	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.043	0.029	21.571	0.007	0.007	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.827	0.885	24.032	0.159	0.159	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.070	-0.053	24.074	0.022	0.022	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.019	0.011	27.226	0.012	0.012	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.072	-0.054	28.841	0.012	0.012	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.096	-0.026	31.335	0.008	0.008	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.033	0.031	32.574	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.016	-0.030	32.820	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.853	-0.942	33.814	-0.050	-0.050	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.823	-0.909	34.895	-0.068	-0.068	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.011	-0.002	28.384	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.007	0.025	32.702	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.089	-0.041	35.240	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.037	0.051	32.117	0.003	0.003	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.019	0.020	35.101	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.033	-0.034	29.690	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.842	-0.914	34.275	-0.107	-0.107	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.889	-0.947	36.542	-0.066	-0.066	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.063	-0.043	34.769	0.002	0.002	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.016	-0.014	32.920	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.007	0.018	36.300	0.001	0.001	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.857	0.934	39.581	0.065	0.065	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.898	0.968	35.198	0.087	0.087	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.025	0.006	38.045	0.001	0.001	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.071	0.045	35.138	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.030	0.049	35.009	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.039	-0.019	36.542	0.004	0.004	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.002	0.003	30.924	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.020	0.018	32.004	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.022	0.019	26.288	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.039	-0.015	27.308	0.014	0.014	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.077	0.039	24.384	-0.017	-0.017	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.023	0.012	24.240	0.013	0.013	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.006	-0.019	25.509	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.025	0.002	27.903	0.010	0.010	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.041	-0.016	29.039	-0.014	-0.014	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.027	0.016	25.915	0.002	0.002	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.955	0.994	30.560	0.097	0.097	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.019	0.012	30.743	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.064	-0.052	32.989	0.011	0.011	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.028	-0.017	33.381	0.006	0.006	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.021	-0.020	31.527	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.019	0.002	30.558	0.006	0.006	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.017	0.039	29.373	-0.013	-0.013	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.016	0.013	25.006	0.003	0.003	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.035	-0.013	25.197	0.001	0.001	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.003	0.003	24.245	0.021	0.021	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.011	0.017	21.490	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.013	-0.009	24.856	0.022	0.022	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.885	0.947	25.103	0.188	0.188	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.003	-0.017	26.792	0.022	0.022	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.966	1.000	27.736	0.128	0.128	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.003	-0.009	27.205	0.014	0.014	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.902	-0.954	30.216	-0.119	-0.119	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.047	-0.020	27.899	0.006	0.006	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.035	-0.001	25.819	-0.010	-0.010	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.020	-0.024	19.781	0.039	0.039	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.014	0.004	22.730	-0.011	-0.011	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.882	0.942	18.584	0.190	0.190	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.001	0.001	17.941	-0.042	-0.042	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.050	-0.006	14.050	0.023	0.023	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.908	0.934	15.258	0.267	0.267	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.057	-0.045	14.330	-0.088	-0.088	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.963	0.975	14.533	0.446	0.446	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.008	0.014	14.960	-0.097	-0.097	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.004	-0.005	11.601	0.048	0.048	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.833	0.897	14.701	0.229	0.229	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.053	-0.026	10.112	0.038	0.038	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.041	0.012	12.980	0.096	0.096	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.027	0.007	12.936	-0.086	-0.086	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.009	-0.007	12.123	0.062	0.062	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.041	-0.016	8.777	-0.113	-0.113	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.045	-0.048	4.257	-0.333	-0.221	0.000	-0.009	-0.103	0.000
112	A	112	PHE	0	-0.008	-0.010	4.892	-0.282	-0.282	0.000	0.000	0.000	0.000
113	A	113	SER	0	-0.005	0.000	3.690	-0.751	-0.524	0.002	-0.054	-0.175	0.000
114	A	114	VAL	0	0.012	0.006	5.814	0.411	0.411	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.001	0.013	9.573	0.087	0.087	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.044	0.037	11.780	0.053	0.053	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.039	0.004	14.930	0.036	0.036	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.012	-0.022	17.932	0.008	0.008	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.007	0.005	21.735	0.003	0.003	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.027	0.012	21.149	0.011	0.011	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.063	-0.023	20.269	-0.009	-0.009	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.004	-0.027	14.815	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.072	-0.031	16.267	0.068	0.068	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.036	0.013	13.808	0.090	0.090	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.024	-0.013	7.551	-0.146	-0.146	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.002	0.003	8.497	0.332	0.332	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.033	0.035	2.284	-1.457	-1.711	2.587	-0.557	-1.775	-0.006
128	A	128	CYS	0	-0.007	0.017	6.149	0.731	0.731	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.016	0.002	7.082	-0.527	-0.527	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.022	0.027	9.617	0.139	0.139	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.731	0.835	12.607	-0.042	-0.042	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.036	0.016	15.150	-0.049	-0.049	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.043	0.008	17.804	-0.037	-0.037	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.018	-0.031	17.384	-0.008	-0.008	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.038	-0.024	17.767	-0.022	-0.022	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.006	-0.008	12.427	-0.042	-0.042	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.912	0.953	13.692	-0.082	-0.082	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.040	0.017	13.423	-0.023	-0.023	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.047	-0.035	14.504	0.093	0.093	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.002	-0.006	13.913	-0.065	-0.065	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.058	0.046	18.629	0.033	0.033	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.063	0.021	22.074	-0.036	-0.036	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.045	0.019	24.150	0.008	0.008	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.026	-0.019	18.467	-0.026	-0.026	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.021	0.014	18.991	-0.048	-0.048	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.056	0.008	19.689	0.017	0.017	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.046	-0.028	15.081	-0.024	-0.024	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.033	-0.030	12.581	0.004	0.004	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.010	-0.012	9.828	-0.089	-0.089	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.017	-0.029	6.423	0.169	0.169	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.026	0.008	4.671	-2.205	-2.073	0.000	-0.006	-0.126	0.000
152	A	152	ILE	0	-0.033	-0.012	5.282	0.752	0.752	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.945	-0.956	6.293	0.147	0.147	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.045	0.010	8.679	-0.069	-0.069	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.895	-0.950	9.689	-0.276	-0.276	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.068	-0.022	11.594	-0.053	-0.053	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.001	-0.003	9.644	-0.123	-0.123	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.007	0.002	9.906	0.244	0.244	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.047	0.011	10.369	-0.317	-0.317	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.019	0.008	10.079	0.024	0.024	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.038	0.016	12.179	0.106	0.106	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.029	0.046	13.847	-0.040	-0.040	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.041	0.021	16.220	0.007	0.007	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.006	0.003	17.658	0.060	0.060	0.000	0.000	0.000	0.000
165	A	165	MET	0	-0.026	-0.001	20.814	0.031	0.031	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.871	-0.928	20.940	-0.089	-0.089	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.027	-0.009	22.553	0.012	0.012	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.025	-0.002	24.753	0.010	0.010	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.039	-0.021	24.102	0.005	0.005	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.026	0.024	22.943	0.019	0.019	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.033	0.001	19.067	0.001	0.001	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.053	-0.023	16.659	-0.038	-0.038	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.053	0.019	18.140	-0.010	-0.010	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.035	0.002	17.909	0.001	0.001	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.037	-0.008	18.453	0.024	0.024	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.713	-0.807	16.427	-0.417	-0.417	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.025	-0.035	15.505	0.032	0.032	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.939	-0.957	18.731	-0.250	-0.250	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.003	-0.006	20.944	0.038	0.038	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.020	-0.015	21.687	0.048	0.048	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.042	-0.001	20.471	-0.047	-0.047	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.072	-0.038	14.536	0.015	0.015	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.043	0.005	19.380	0.020	0.020	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.018	0.000	21.972	-0.007	-0.007	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.039	-0.002	21.081	0.014	0.014	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.039	0.027	24.980	-0.012	-0.012	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.678	-0.810	25.754	-0.148	-0.148	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.875	0.917	27.252	0.065	0.065	0.000	0.000	0.000	0.000
189	A	189	GLN	0	0.005	0.004	29.366	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.015	-0.017	30.511	0.012	0.012	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.016	-0.009	30.600	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.034	0.011	27.033	-0.011	-0.011	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.006	0.005	27.207	0.001	0.001	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.030	0.014	22.549	-0.011	-0.011	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.011	0.006	24.110	0.014	0.014	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.008	-0.011	23.289	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.834	-0.907	17.770	0.056	0.056	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.048	-0.065	19.860	0.028	0.028	0.000	0.000	0.000	0.000
199	A	199	THR	0	0.013	0.006	15.984	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.029	-0.003	11.626	-0.033	-0.033	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.007	-0.036	14.082	0.132	0.132	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.002	0.001	12.718	0.089	0.089	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.011	-0.018	9.626	0.202	0.202	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.008	0.017	11.398	0.297	0.297	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.020	-0.015	13.839	0.119	0.119	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.036	0.028	10.177	0.052	0.052	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.010	0.003	10.110	0.118	0.118	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.001	0.001	11.554	0.016	0.016	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.016	-0.034	13.261	-0.090	-0.090	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.049	0.028	9.035	-0.130	-0.130	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.010	-0.003	10.876	-0.124	-0.124	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.000	0.006	13.721	-0.165	-0.165	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.027	-0.004	9.044	-0.154	-0.154	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.064	-0.050	8.360	-0.394	-0.394	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.040	-0.011	12.098	-0.051	-0.051	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.813	-0.891	15.600	0.914	0.914	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.877	0.906	15.522	-0.431	-0.431	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.061	-0.031	20.091	-0.090	-0.090	0.000	0.000	0.000	0.000
219	A	219	PHE	0	-0.002	-0.004	17.322	-0.057	-0.057	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.001	0.014	19.894	-0.017	-0.017	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.001	0.008	23.530	-0.039	-0.039	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.912	0.945	27.086	-0.195	-0.195	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.057	-0.017	28.697	-0.027	-0.027	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.066	0.003	27.634	0.016	0.016	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.040	-0.035	26.070	-0.013	-0.013	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.011	0.019	28.481	-0.007	-0.007	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.087	0.037	23.034	0.012	0.012	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.001	-0.013	26.610	0.007	0.007	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.834	-0.878	29.506	0.188	0.188	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.032	0.008	21.014	0.007	0.007	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.044	0.003	24.047	0.025	0.025	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.047	-0.003	26.252	-0.008	-0.008	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.004	-0.004	25.573	-0.005	-0.005	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.018	-0.003	22.731	0.006	0.006	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.021	0.013	24.295	-0.007	-0.007	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.889	0.963	26.632	-0.185	-0.185	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.026	-0.025	23.837	-0.012	-0.012	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.021	0.002	23.182	0.010	0.010	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.008	-0.001	18.104	0.009	0.009	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.894	-0.900	17.649	0.066	0.066	0.000	0.000	0.000	0.000
241	A	241	PRO	0	0.010	0.013	20.307	0.038	0.038	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.027	-0.011	18.102	0.007	0.007	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.025	0.001	19.829	-0.029	-0.029	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.025	-0.016	21.058	0.031	0.031	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.842	-0.911	18.636	0.093	0.093	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.032	-0.013	15.828	0.052	0.052	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.025	-0.020	16.980	0.077	0.077	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.823	-0.909	18.916	0.190	0.190	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.063	-0.032	12.728	0.024	0.024	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.038	-0.020	13.617	0.133	0.133	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.033	0.033	15.722	0.023	0.023	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.003	-0.015	13.361	-0.030	-0.030	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.009	0.011	10.522	-0.047	-0.047	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.045	-0.013	14.135	-0.067	-0.067	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.023	-0.018	16.391	-0.045	-0.045	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.042	-0.020	9.557	-0.117	-0.117	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.045	-0.040	14.234	-0.043	-0.043	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.006	0.018	16.407	-0.021	-0.021	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.024	0.001	18.294	-0.012	-0.012	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.045	0.018	20.163	0.044	0.044	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.063	0.024	19.033	0.027	0.027	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.029	-0.024	21.268	0.025	0.025	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.760	-0.853	23.971	0.244	0.244	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.013	0.024	17.027	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.051	-0.032	21.310	0.020	0.020	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.009	0.021	22.315	-0.011	-0.011	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.009	-0.011	22.143	-0.008	-0.008	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.012	-0.002	18.261	0.004	0.004	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.881	0.925	21.711	-0.232	-0.232	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.918	-0.979	25.080	0.238	0.238	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.025	-0.003	20.388	-0.007	-0.007	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.062	-0.020	21.209	-0.012	-0.012	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.084	-0.035	24.613	-0.034	-0.034	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.031	-0.017	27.610	-0.036	-0.036	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.006	0.016	25.243	-0.010	-0.010	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.015	-0.008	19.670	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.045	-0.028	24.692	0.007	0.007	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.000	0.000	26.557	-0.014	-0.014	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.875	0.957	23.686	-0.378	-0.378	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.002	-0.012	19.197	0.019	0.019	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.010	0.003	15.453	-0.056	-0.056	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.001	0.005	10.789	0.115	0.115	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.044	-0.012	13.735	0.154	0.154	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.027	-0.014	14.802	-0.132	-0.132	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.001	-0.018	16.872	-0.039	-0.039	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.050	-0.016	15.661	-0.101	-0.101	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.009	-0.017	16.321	0.115	0.115	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.829	-0.909	10.966	1.033	1.033	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.717	-0.829	11.725	0.514	0.514	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.812	-0.902	7.988	-0.196	-0.196	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.035	-0.011	4.743	-0.792	-0.621	0.000	-0.007	-0.164	0.000
292	A	292	THR	0	0.027	0.026	5.435	0.351	0.351	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.037	-0.010	7.265	0.903	0.903	0.000	0.000	0.000	0.000
294	A	294	PHE	0	-0.002	0.005	6.654	0.351	0.351	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.754	-0.845	2.786	-4.068	-2.082	0.603	-1.000	-1.589	-0.010
296	A	296	VAL	0	-0.024	-0.008	4.436	5.675	6.009	0.001	-0.015	-0.320	0.000
297	A	297	VAL	0	0.009	0.000	6.325	0.004	0.004	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.944	0.976	2.220	-14.274	-10.733	6.143	-2.365	-7.320	0.032
299	A	299	GLN	0	0.012	-0.004	2.319	-14.850	-12.149	10.648	-5.038	-8.311	-0.012
300	A	300	CYS	0	-0.114	-0.062	2.530	-5.706	-8.453	1.508	3.526	-2.288	-0.017
301	A	301	SER	-1	-0.945	-0.947	2.077	-14.367	-16.323	9.077	-2.975	-4.146	-0.037
302	A	504	HOH	0	-0.056	-0.057	20.701	0.013	0.013	0.000	0.000	0.000	0.000
303	A	509	HOH	0	0.008	0.028	17.032	-0.007	-0.007	0.000	0.000	0.000	0.000
304	A	525	HOH	0	-0.010	-0.021	32.230	0.001	0.001	0.000	0.000	0.000	0.000
305	A	532	HOH	0	-0.016	-0.011	24.221	0.008	0.008	0.000	0.000	0.000	0.000
306	A	543	HOH	0	-0.005	-0.024	14.259	-0.028	-0.028	0.000	0.000	0.000	0.000
307	A	550	HOH	0	-0.009	-0.039	39.754	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	555	HOH	0	-0.075	-0.061	37.108	0.000	0.000	0.000	0.000	0.000	0.000
309	A	574	HOH	0	-0.027	-0.029	29.808	0.004	0.004	0.000	0.000	0.000	0.000
310	A	585	HOH	0	-0.052	-0.045	29.437	-0.007	-0.007	0.000	0.000	0.000	0.000
311	A	586	HOH	0	-0.055	-0.049	24.643	0.004	0.004	0.000	0.000	0.000	0.000
312	A	590	HOH	0	-0.026	-0.028	12.039	-0.015	-0.015	0.000	0.000	0.000	0.000
313	A	596	HOH	0	-0.024	-0.032	3.282	-0.621	-0.262	0.022	-0.188	-0.193	-0.001
314	A	611	HOH	0	0.015	0.018	15.775	0.030	0.030	0.000	0.000	0.000	0.000
315	A	612	HOH	0	0.001	-0.010	2.467	2.003	3.207	0.561	-0.823	-0.942	-0.007
316	A	620	HOH	0	0.036	0.023	35.088	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	624	HOH	0	-0.032	-0.036	24.926	0.003	0.003	0.000	0.000	0.000	0.000
318	A	626	HOH	0	0.005	0.001	29.176	0.000	0.000	0.000	0.000	0.000	0.000
319	A	637	HOH	0	-0.006	-0.011	18.632	-0.011	-0.011	0.000	0.000	0.000	0.000
320	A	649	HOH	0	-0.037	-0.025	36.591	0.001	0.001	0.000	0.000	0.000	0.000
321	A	650	HOH	0	-0.017	-0.019	8.645	0.048	0.048	0.000	0.000	0.000	0.000
322	A	655	HOH	0	-0.004	-0.020	9.788	0.046	0.046	0.000	0.000	0.000	0.000
323	A	660	HOH	0	0.002	0.004	2.160	-8.983	-9.155	5.071	-2.265	-2.634	0.019
324	A	674	HOH	0	0.040	0.029	26.027	-0.004	-0.004	0.000	0.000	0.000	0.000
325	A	675	HOH	0	-0.021	-0.015	22.004	0.005	0.005	0.000	0.000	0.000	0.000
326	A	679	HOH	0	0.019	0.015	17.314	-0.021	-0.021	0.000	0.000	0.000	0.000
327	A	684	HOH	0	-0.014	-0.015	27.345	0.006	0.006	0.000	0.000	0.000	0.000
328	A	693	HOH	0	0.003	-0.005	25.181	-0.010	-0.010	0.000	0.000	0.000	0.000
329	A	703	HOH	0	-0.001	0.002	28.579	-0.004	-0.004	0.000	0.000	0.000	0.000
330	A	717	HOH	0	0.027	0.017	30.091	0.006	0.006	0.000	0.000	0.000	0.000
331	A	719	HOH	0	0.034	0.020	24.777	0.014	0.014	0.000	0.000	0.000	0.000
332	A	728	HOH	0	0.021	0.013	16.944	0.021	0.021	0.000	0.000	0.000	0.000
333	A	782	HOH	0	-0.012	-0.004	18.002	0.013	0.013	0.000	0.000	0.000	0.000

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