FMO DATABASE

FMODB ID: LL499

Calculation Name: 5RGI-A-Xray170

Preferred Name:

Target Type:

Ligand Name: n'-cyclopropyl-n-methyl-n-[(5-methyl-1,2-oxazol-3-yl)methyl]urea

ligand 3-letter code: U0P

PDB ID: 5RGI

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	335
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4447530.162806
FMO2-HF: Nuclear repulsion	4323412.89169
FMO2-HF: Total energy	-124117.271116
FMO2-MP2: Total energy	-124466.829582

3D Structure

Snapshot

Ligand structure

U0P

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.
-86.712	-69.054	52.067	-23.442	-46.281	-0.033

Interactive mode: IFIE and PIEDA for fragment #335(A:404:U0P )

Summations of interaction energy for fragment #335(A:404:U0P )

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.
-86.712	-69.054	52.067	-23.442	-46.281	0.033

Interaction energy analysis for fragmet #335(A:404:U0P )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.033 / q_NPA : 0.048

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	0.025	0.007	35.046	-0.005	-0.005	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.058	-0.017	31.690	0.011	0.011	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.010	-0.009	26.266	0.006	0.006	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.936	0.950	23.584	-0.510	-0.510	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.913	0.972	18.357	-0.826	-0.826	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.025	0.003	21.087	0.037	0.037	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.032	0.023	17.896	0.022	0.022	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.007	-0.016	19.804	-0.105	-0.105	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.022	0.009	20.067	0.076	0.076	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.024	-0.020	17.195	-0.002	-0.002	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.033	0.036	18.764	0.040	0.040	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.931	0.954	20.792	-0.572	-0.572	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.044	0.032	14.838	-0.037	-0.037	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.846	-0.904	16.376	1.118	1.118	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.060	-0.014	17.423	0.013	0.013	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.047	-0.023	16.779	-0.126	-0.126	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.045	0.013	10.771	-0.015	-0.015	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.016	-0.007	12.055	-0.175	-0.175	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.000	-0.003	8.120	0.499	0.499	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.021	-0.020	8.097	-0.317	-0.317	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.019	0.019	7.011	0.170	0.170	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.033	0.002	7.878	-0.012	-0.012	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.027	-0.008	8.077	-0.246	-0.246	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.010	-0.010	6.757	0.236	0.236	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.042	0.002	2.432	-0.816	-0.579	1.109	-0.235	-1.111	0.000
26	A	26	THR	0	0.001	-0.013	3.944	0.198	0.422	0.001	-0.039	-0.186	0.000
27	A	27	LEU	0	-0.044	-0.032	2.427	-2.818	-0.809	1.899	-1.201	-2.707	-0.015
28	A	28	ASN	0	-0.061	-0.029	4.288	-2.243	-2.095	0.002	-0.031	-0.119	0.000
29	A	29	GLY	0	0.021	0.005	7.545	-0.194	-0.194	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.004	-0.003	10.379	0.106	0.106	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.033	-0.017	13.699	-0.141	-0.141	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.014	-0.009	16.752	0.028	0.028	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.802	-0.887	19.919	0.369	0.369	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.919	-0.947	21.673	0.306	0.306	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.022	-0.014	17.378	-0.050	-0.050	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.001	-0.006	12.583	0.087	0.087	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.004	0.006	13.434	-0.140	-0.140	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.009	-0.005	8.167	0.244	0.244	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.048	0.033	5.916	-0.303	-0.303	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.826	0.882	7.842	0.748	0.748	0.000	0.000	0.000	0.000
41	A	41	HIS	0	0.071	0.026	2.616	-4.930	-2.332	0.895	-1.137	-2.355	-0.012
42	A	42	VAL	0	-0.051	-0.020	5.264	-0.488	-0.488	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.028	-0.030	6.271	0.007	0.007	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.103	-0.030	5.976	0.327	0.327	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.027	0.031	5.596	-0.452	-0.452	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.003	-0.031	6.068	-0.358	-0.358	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.860	-0.939	6.966	-2.018	-2.018	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.821	-0.911	8.766	-1.493	-1.493	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.018	-0.002	4.738	0.296	0.401	0.000	-0.003	-0.102	0.000
50	A	50	LEU	0	0.012	0.027	8.773	0.199	0.199	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.095	-0.038	11.586	0.258	0.258	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.022	0.050	9.700	0.173	0.173	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.027	0.022	12.778	0.131	0.131	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.024	-0.030	8.396	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.886	-0.947	13.997	-0.282	-0.282	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.920	-0.968	17.447	-0.495	-0.495	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.061	-0.044	10.869	0.044	0.044	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.008	-0.005	13.553	0.036	0.036	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.010	0.014	15.439	0.071	0.071	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.859	0.935	15.867	0.497	0.497	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.875	0.955	11.586	0.745	0.745	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.030	0.002	16.258	0.049	0.049	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.061	0.031	17.072	-0.016	-0.016	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.032	0.064	17.414	0.050	0.050	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.030	-0.008	14.295	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.006	0.006	11.343	-0.061	-0.061	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.002	0.007	12.040	0.056	0.056	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.015	0.008	11.562	0.107	0.107	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.038	-0.018	12.893	-0.080	-0.080	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.081	0.041	13.675	0.169	0.169	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.009	0.005	15.918	-0.092	-0.092	0.000	0.000	0.000	0.000
72	A	72	ASN	0	0.015	0.003	15.995	0.077	0.077	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.027	-0.007	18.275	-0.081	-0.081	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.052	-0.022	15.362	0.048	0.048	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.034	0.019	16.946	-0.025	-0.025	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.951	0.989	18.312	-0.156	-0.156	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.016	0.014	15.991	0.023	0.023	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.072	-0.053	19.362	-0.048	-0.048	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.015	-0.010	20.357	-0.023	-0.023	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.030	-0.024	16.313	0.010	0.010	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.017	0.001	17.325	-0.022	-0.022	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.050	0.047	14.803	-0.023	-0.023	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.021	0.021	16.132	0.040	0.040	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.051	-0.023	15.573	-0.015	-0.015	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.039	-0.016	10.208	-0.136	-0.136	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.002	0.005	10.521	-0.088	-0.088	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.011	-0.007	10.741	-0.113	-0.113	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.887	0.942	13.312	-0.039	-0.039	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.002	-0.013	12.050	-0.093	-0.093	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.968	1.002	16.355	-0.099	-0.099	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.004	-0.007	17.715	-0.036	-0.036	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.917	-0.968	20.567	0.212	0.212	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.036	-0.012	22.669	-0.012	-0.012	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.030	-0.002	22.353	0.031	0.031	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.009	-0.018	19.578	-0.048	-0.048	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.015	0.003	22.406	-0.009	-0.009	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.903	0.955	21.646	-0.659	-0.659	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.016	0.013	22.468	0.073	0.073	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.040	0.003	21.216	-0.046	-0.046	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.921	0.947	24.300	-0.392	-0.392	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.050	-0.050	21.220	0.064	0.064	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.959	0.973	22.215	-0.476	-0.476	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.006	0.018	18.336	0.092	0.092	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.006	-0.007	19.038	-0.061	-0.061	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.836	0.896	15.639	-0.318	-0.318	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.059	-0.026	15.753	-0.064	-0.064	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.045	0.014	19.002	-0.032	-0.032	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.031	0.009	18.758	0.076	0.076	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.009	-0.011	19.083	-0.070	-0.070	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.042	-0.020	19.749	0.018	0.018	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.039	-0.044	17.887	0.090	0.090	0.000	0.000	0.000	0.000
112	A	112	PHE	0	0.000	-0.006	11.969	-0.053	-0.053	0.000	0.000	0.000	0.000
113	A	113	SER	0	-0.001	-0.008	15.845	0.034	0.034	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.022	0.017	9.209	-0.010	-0.010	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.003	0.015	12.039	-0.157	-0.157	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.050	0.042	8.642	0.321	0.321	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.027	0.018	8.126	-0.916	-0.916	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.043	0.024	5.482	1.618	1.618	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.008	0.007	6.690	-0.756	-0.756	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.024	0.008	8.284	-0.478	-0.478	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.068	-0.024	10.658	-0.351	-0.351	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.019	-0.020	11.892	0.392	0.392	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.087	-0.041	11.070	-0.106	-0.106	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.031	0.005	12.850	-0.277	-0.277	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.020	-0.009	13.185	0.272	0.272	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.007	-0.002	8.146	-0.173	-0.173	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.022	0.035	14.553	0.193	0.193	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.005	0.016	11.756	0.187	0.187	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.004	-0.003	14.404	-0.170	-0.170	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.012	0.033	12.926	0.162	0.162	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.724	0.836	13.810	-0.920	-0.920	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.026	0.006	16.352	-0.017	-0.017	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.030	0.017	15.106	0.058	0.058	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.032	-0.038	14.703	-0.048	-0.048	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.025	-0.021	10.765	0.074	0.074	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.006	-0.012	8.320	-0.195	-0.195	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.902	0.947	9.232	-0.426	-0.426	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.041	0.020	7.541	-0.334	-0.334	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.059	-0.041	7.051	-0.609	-0.609	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.004	-0.014	2.866	-3.045	-1.177	0.838	-0.661	-2.045	0.006
141	A	141	LEU	0	0.043	0.034	2.653	-5.937	-3.703	1.621	-1.426	-2.429	-0.008
142	A	142	ASN	0	0.014	-0.012	2.263	-1.690	3.817	4.025	-2.874	-6.657	0.000
143	A	143	GLY	0	0.037	0.012	1.875	-8.343	-12.109	10.977	-2.689	-4.522	0.032
144	A	144	SER	0	-0.023	-0.017	2.960	-5.899	-3.293	0.525	-0.593	-2.538	0.000
145	A	145	CYS	0	-0.006	0.024	2.355	-13.701	-10.459	5.002	-2.452	-5.791	0.020
146	A	146	GLY	0	0.054	0.011	3.296	-0.745	-0.562	0.078	0.117	-0.378	0.001
147	A	147	SER	0	-0.043	-0.032	5.898	-0.838	-0.838	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.029	-0.023	7.781	-0.164	-0.164	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.013	-0.016	10.770	0.129	0.129	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.034	-0.036	13.147	-0.215	-0.215	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.018	-0.009	16.816	0.015	0.015	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.048	-0.022	20.387	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.942	-0.952	23.232	0.425	0.425	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.068	0.028	26.840	-0.022	-0.022	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.904	-0.957	27.314	0.443	0.443	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.082	-0.032	25.657	0.016	0.016	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.002	-0.007	18.906	0.018	0.018	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.005	0.007	20.941	-0.057	-0.057	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.058	0.010	15.328	0.079	0.079	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.002	0.008	14.994	-0.110	-0.110	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.037	0.021	6.428	-0.567	-0.567	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.011	0.032	8.047	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.007	-0.002	1.809	-14.090	-22.227	18.465	-5.227	-5.102	0.042
164	A	164	HIS	0	-0.023	-0.010	4.266	-0.885	-0.536	0.001	-0.065	-0.285	0.000
165	A	165	MET	0	-0.048	-0.031	2.135	-8.388	-6.195	3.104	-2.374	-2.923	-0.019
166	A	166	GLU	-1	-0.801	-0.877	2.439	-4.486	-0.433	2.511	-1.458	-5.105	-0.009
167	A	167	LEU	0	-0.027	-0.010	4.461	-2.948	-2.695	0.004	-0.066	-0.192	0.000
168	A	168	PRO	0	0.023	-0.002	7.026	-0.100	-0.100	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.039	-0.020	8.737	-0.056	-0.056	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.012	0.015	6.207	0.032	0.032	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.033	-0.001	7.217	0.547	0.547	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.034	-0.011	3.676	-0.840	0.084	0.033	-0.233	-0.723	0.001
173	A	173	ALA	0	0.050	0.021	6.222	-1.184	-1.184	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.036	-0.001	5.959	0.274	0.274	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.031	-0.008	8.104	-0.248	-0.248	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.745	-0.859	11.131	0.698	0.698	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.023	-0.029	13.244	-0.016	-0.016	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.969	-0.970	15.076	0.248	0.248	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.000	-0.003	13.009	-0.107	-0.107	0.000	0.000	0.000	0.000
180	A	180	ASN	0	0.007	-0.002	13.639	-0.221	-0.221	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.057	0.023	7.607	0.136	0.136	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.066	-0.047	12.170	-0.098	-0.098	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.033	0.002	13.018	0.018	0.018	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.033	-0.019	15.060	-0.042	-0.042	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.040	-0.004	10.131	-0.089	-0.089	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.028	0.013	10.959	0.038	0.038	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.690	-0.807	6.925	-1.332	-1.332	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.850	0.889	7.924	1.091	1.091	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.006	0.002	7.252	-0.258	-0.258	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.005	-0.017	8.671	0.294	0.294	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.011	-0.010	10.944	-0.025	-0.025	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.022	0.015	8.987	0.377	0.377	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.011	-0.003	12.219	0.025	0.025	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.026	0.014	13.251	0.037	0.037	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.018	0.009	15.173	-0.071	-0.071	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.000	-0.012	17.700	0.042	0.042	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.822	-0.898	15.903	0.712	0.712	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.040	-0.063	18.584	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	199	THR	0	0.002	0.001	20.712	0.071	0.071	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.027	-0.002	19.224	-0.044	-0.044	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.009	-0.038	23.548	0.016	0.016	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.007	0.002	26.270	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.009	0.002	21.839	-0.048	-0.048	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.005	0.019	25.380	0.000	0.000	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.005	-0.007	27.166	-0.013	-0.013	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.020	0.017	27.717	-0.014	-0.014	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.008	0.002	26.399	-0.015	-0.015	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.001	0.000	28.589	-0.014	-0.014	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.017	-0.036	31.766	-0.014	-0.014	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.045	0.023	29.958	-0.012	-0.012	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.011	0.004	31.558	-0.007	-0.007	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.009	0.010	32.954	-0.015	-0.015	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.033	-0.013	34.249	-0.014	-0.014	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.065	-0.046	32.743	-0.008	-0.008	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.040	-0.013	35.504	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.804	-0.885	33.024	0.254	0.254	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.884	0.913	36.028	-0.206	-0.206	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.052	-0.026	33.332	-0.019	-0.019	0.000	0.000	0.000	0.000
219	A	219	PHE	0	-0.002	-0.004	34.391	-0.011	-0.011	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.012	0.006	37.482	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.002	0.020	39.711	-0.010	-0.010	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.919	0.947	42.175	-0.110	-0.110	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.056	-0.022	41.845	-0.008	-0.008	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.072	0.009	42.267	0.008	0.008	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.050	-0.037	38.461	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.015	0.025	41.124	0.000	0.000	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.090	0.037	35.614	0.002	0.002	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.003	-0.003	37.192	0.009	0.009	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.828	-0.878	38.492	0.112	0.112	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.034	0.010	31.639	0.000	0.000	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.050	0.008	33.294	0.015	0.015	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.039	0.003	33.841	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	233	VAL	0	0.002	-0.004	33.576	-0.005	-0.005	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.002	-0.010	30.305	0.003	0.003	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.037	0.014	29.780	0.006	0.006	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.886	0.963	29.870	-0.096	-0.096	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.032	-0.026	28.769	-0.018	-0.018	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.018	0.004	24.302	0.015	0.015	0.000	0.000	0.000	0.000
239	A	239	TYR	0	-0.002	-0.007	24.746	0.043	0.043	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.868	-0.889	23.839	0.277	0.277	0.000	0.000	0.000	0.000
241	A	241	PRO	0	0.009	0.017	26.723	-0.007	-0.007	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.037	-0.013	29.536	0.022	0.022	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.041	0.008	31.125	-0.025	-0.025	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.012	-0.022	33.611	0.002	0.002	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.840	-0.910	32.474	0.223	0.223	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.019	-0.013	27.635	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.039	-0.024	32.055	0.011	0.011	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.824	-0.909	35.489	0.201	0.201	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.062	-0.030	29.574	0.008	0.008	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.039	-0.020	30.819	0.014	0.014	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.034	0.029	34.047	-0.007	-0.007	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.011	-0.019	35.339	-0.008	-0.008	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.011	0.011	31.454	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.043	-0.010	36.116	-0.012	-0.012	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.023	-0.015	38.859	-0.010	-0.010	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.040	-0.017	36.054	-0.006	-0.006	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.047	-0.044	37.385	-0.009	-0.009	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.009	0.017	40.536	-0.009	-0.009	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.018	0.005	38.987	-0.010	-0.010	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.067	0.047	39.814	0.012	0.012	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.070	0.029	35.580	0.002	0.002	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.031	-0.026	37.419	0.004	0.004	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.804	-0.889	39.565	0.147	0.147	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.019	0.017	34.594	-0.004	-0.004	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.061	-0.033	35.025	0.008	0.008	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.012	0.025	36.070	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.012	-0.016	36.787	-0.007	-0.007	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.004	0.003	29.989	0.000	0.000	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.879	0.922	33.512	-0.122	-0.122	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.920	-0.979	35.503	0.117	0.117	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.029	-0.009	32.086	-0.006	-0.006	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.054	-0.013	29.109	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.085	-0.037	32.348	-0.013	-0.013	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.036	-0.018	35.514	-0.018	-0.018	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.025	0.025	32.139	-0.007	-0.007	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.032	-0.021	29.225	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.058	-0.030	32.852	-0.011	-0.011	0.000	0.000	0.000	0.000
278	A	278	GLY	0	-0.001	0.001	31.977	-0.006	-0.006	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.882	0.958	32.982	-0.151	-0.151	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.003	-0.011	29.265	0.004	0.004	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.009	0.006	29.699	-0.017	-0.017	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.010	-0.009	28.512	0.026	0.026	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.031	-0.005	27.557	0.028	0.028	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.024	-0.024	23.951	-0.004	-0.004	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.014	-0.004	25.541	-0.028	-0.028	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.047	-0.016	21.086	-0.033	-0.033	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.013	-0.016	25.648	0.013	0.013	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.754	-0.803	21.435	0.593	0.593	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.736	-0.839	20.201	0.574	0.574	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.811	-0.900	15.940	1.162	1.162	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.050	-0.018	20.245	0.062	0.062	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.029	0.029	22.501	-0.065	-0.065	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.046	-0.006	24.954	-0.007	-0.007	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.012	0.010	26.642	-0.013	-0.013	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.775	-0.847	22.665	0.690	0.690	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.012	0.000	26.092	-0.006	-0.006	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.038	0.020	28.889	-0.016	-0.016	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.935	0.972	24.406	-0.599	-0.599	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.011	-0.006	25.527	-0.030	-0.030	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.076	-0.042	29.280	-0.017	-0.017	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.073	-0.023	32.591	-0.023	-0.023	0.000	0.000	0.000	0.000
302	A	302	GLY	0	0.002	0.011	31.970	-0.015	-0.015	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.066	-0.038	29.837	-0.005	-0.005	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.937	-0.962	29.359	0.485	0.485	0.000	0.000	0.000	0.000
305	A	503	HOH	0	-0.023	-0.072	20.155	0.009	0.009	0.000	0.000	0.000	0.000
306	A	515	HOH	0	-0.012	-0.054	21.533	0.004	0.004	0.000	0.000	0.000	0.000
307	A	516	HOH	0	-0.070	-0.054	2.386	-1.155	-0.507	0.968	-0.727	-0.890	-0.006
308	A	521	HOH	0	-0.004	-0.023	10.752	-0.003	-0.003	0.000	0.000	0.000	0.000
309	A	533	HOH	0	-0.054	-0.049	43.601	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	545	HOH	0	-0.059	-0.058	21.362	-0.005	-0.005	0.000	0.000	0.000	0.000
311	A	551	HOH	0	-0.009	-0.020	16.244	-0.021	-0.021	0.000	0.000	0.000	0.000
312	A	567	HOH	0	-0.020	-0.029	20.870	0.016	0.016	0.000	0.000	0.000	0.000
313	A	581	HOH	0	-0.050	-0.032	23.498	-0.015	-0.015	0.000	0.000	0.000	0.000
314	A	583	HOH	0	-0.009	-0.020	21.766	-0.029	-0.029	0.000	0.000	0.000	0.000
315	A	591	HOH	0	-0.025	-0.026	13.369	0.114	0.114	0.000	0.000	0.000	0.000
316	A	594	HOH	0	-0.034	-0.037	7.194	-0.146	-0.146	0.000	0.000	0.000	0.000
317	A	602	HOH	0	0.035	0.020	19.028	0.009	0.009	0.000	0.000	0.000	0.000
318	A	611	HOH	0	-0.038	-0.027	17.852	0.003	0.003	0.000	0.000	0.000	0.000
319	A	631	HOH	0	-0.009	-0.014	10.813	0.102	0.102	0.000	0.000	0.000	0.000
320	A	633	HOH	0	0.009	0.010	17.001	-0.010	-0.010	0.000	0.000	0.000	0.000
321	A	635	HOH	0	-0.005	-0.020	24.361	0.022	0.022	0.000	0.000	0.000	0.000
322	A	637	HOH	0	-0.005	-0.006	43.857	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	652	HOH	0	0.013	-0.009	11.473	0.027	0.027	0.000	0.000	0.000	0.000
324	A	654	HOH	0	0.002	0.002	24.118	-0.017	-0.017	0.000	0.000	0.000	0.000
325	A	656	HOH	0	-0.017	-0.014	20.484	-0.012	-0.012	0.000	0.000	0.000	0.000
326	A	657	HOH	0	0.013	0.010	19.104	0.004	0.004	0.000	0.000	0.000	0.000
327	A	662	HOH	0	0.014	0.011	10.864	0.038	0.038	0.000	0.000	0.000	0.000
328	A	664	HOH	0	-0.012	-0.011	22.130	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	665	HOH	0	-0.016	-0.017	13.292	0.034	0.034	0.000	0.000	0.000	0.000
330	A	666	HOH	0	0.022	0.021	23.825	-0.004	-0.004	0.000	0.000	0.000	0.000
331	A	694	HOH	0	0.021	0.012	41.026	0.003	0.003	0.000	0.000	0.000	0.000
332	A	710	HOH	0	0.020	0.012	27.166	0.011	0.011	0.000	0.000	0.000	0.000
333	A	726	HOH	0	0.034	0.026	3.284	0.175	0.355	0.009	-0.068	-0.121	0.000
334	A	825	HOH	0	0.029	0.014	41.262	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #335(A:404:U0P )