FMO DATABASE

FMODB ID: 7JVQK

Calculation Name: 5RGI-A-Xray108

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: 2020-06-05

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4448356.817609
FMO2-HF: Nuclear repulsion	4324238.469989
FMO2-HF: Total energy	-124118.34762
FMO2-MP2: Total energy	-124467.912984

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.
-94.524	-75.667	51.782	-22.965	-47.674	0.001

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.
-94.524	-75.667	51.782	-22.965	-47.674	-0.001

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 : -0.002 / q_NPA : 0.022

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	0.011	0.006	35.318	-0.012	-0.012	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.065	-0.026	31.996	0.013	0.013	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.001	-0.010	26.443	0.005	0.005	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.948	0.960	24.055	-0.530	-0.530	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.901	0.961	18.631	-0.832	-0.832	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.021	0.006	21.360	0.040	0.040	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.025	0.023	18.200	0.012	0.012	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.012	-0.010	19.991	-0.100	-0.100	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.027	0.010	20.303	0.084	0.084	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.030	-0.004	17.494	-0.019	-0.019	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.045	0.040	18.922	0.041	0.041	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.864	0.926	20.910	-0.576	-0.576	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.043	0.027	14.938	-0.042	-0.042	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.841	-0.902	16.482	1.203	1.203	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.045	-0.006	17.525	0.021	0.021	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.050	-0.019	16.858	-0.144	-0.144	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.037	0.026	10.837	-0.041	-0.041	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.013	-0.006	12.076	-0.167	-0.167	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.016	-0.013	8.629	0.541	0.541	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.009	-0.007	8.194	-0.383	-0.383	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.046	0.027	7.216	0.350	0.350	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.044	-0.009	7.894	-0.050	-0.050	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.019	-0.003	7.983	-0.288	-0.288	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.003	-0.012	6.758	0.288	0.288	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.039	0.005	2.563	-0.825	-0.496	1.066	-0.244	-1.151	0.000
26	A	26	THR	0	-0.010	-0.019	3.883	-0.015	0.199	0.001	-0.030	-0.185	0.000
27	A	27	LEU	0	-0.038	-0.022	2.404	-0.888	1.222	0.851	-0.888	-2.074	-0.008
28	A	28	ASN	0	-0.065	-0.037	4.304	-2.279	-2.122	0.001	-0.027	-0.132	0.000
29	A	29	GLY	0	0.022	0.007	7.541	-0.317	-0.317	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.001	-0.005	10.481	0.147	0.147	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.020	-0.013	13.840	-0.163	-0.163	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.015	-0.009	16.847	0.040	0.040	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.792	-0.890	20.068	0.329	0.329	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.863	-0.902	21.771	0.246	0.246	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.002	0.000	17.608	-0.058	-0.058	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.001	-0.005	12.681	0.099	0.099	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.003	0.008	13.684	-0.167	-0.167	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.023	0.002	8.347	0.309	0.309	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.044	0.029	6.109	-0.303	-0.303	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.848	0.900	7.854	1.236	1.236	0.000	0.000	0.000	0.000
41	A	41	HIS	0	0.048	0.009	2.391	-11.567	-9.272	5.031	-2.162	-5.163	-0.028
42	A	42	VAL	0	-0.029	-0.007	4.882	-0.689	-0.689	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.034	-0.024	5.812	0.197	0.197	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.100	-0.037	5.791	0.547	0.547	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.003	-0.004	5.496	-0.564	-0.564	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.015	-0.039	5.763	-0.525	-0.525	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.830	-0.909	6.759	-2.363	-2.363	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.808	-0.897	8.786	-1.953	-1.953	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.010	0.000	4.263	0.360	0.510	0.000	-0.008	-0.142	0.000
50	A	50	LEU	0	0.002	0.024	8.497	0.242	0.242	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.106	-0.072	11.219	0.371	0.371	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.019	0.039	9.413	0.255	0.255	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.013	-0.015	12.584	0.125	0.125	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.019	-0.032	7.962	-0.036	-0.036	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.855	-0.935	13.720	-0.509	-0.509	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.900	-0.939	17.088	-0.690	-0.690	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.058	-0.047	10.682	0.071	0.071	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.021	0.000	13.327	0.047	0.047	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.015	0.009	15.088	0.101	0.101	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.854	0.933	15.626	0.682	0.682	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.866	0.958	10.722	1.193	1.193	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.021	0.007	15.904	0.059	0.059	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.033	0.011	16.671	-0.041	-0.041	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.050	0.045	17.203	0.056	0.056	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.031	-0.022	14.076	0.017	0.017	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.012	0.012	11.057	-0.073	-0.073	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.004	0.009	12.370	0.073	0.073	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.016	0.025	11.835	0.134	0.134	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.041	-0.014	13.193	-0.185	-0.185	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.069	0.035	13.998	0.191	0.191	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.025	0.015	16.320	-0.102	-0.102	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.017	-0.020	16.407	0.101	0.101	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.009	0.000	18.637	-0.085	-0.085	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.014	0.023	15.565	0.045	0.045	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.020	0.010	17.082	-0.031	-0.031	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.926	0.967	18.479	-0.166	-0.166	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.033	0.027	15.960	0.021	0.021	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.039	-0.027	19.389	-0.050	-0.050	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.001	-0.001	20.470	-0.022	-0.022	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.037	-0.019	15.970	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.013	0.007	17.245	-0.016	-0.016	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.027	0.023	14.441	-0.066	-0.066	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.019	0.024	15.822	0.057	0.057	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.036	-0.017	15.249	-0.031	-0.031	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.038	-0.007	9.906	-0.149	-0.149	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.006	0.008	10.198	-0.184	-0.184	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.016	-0.010	10.851	-0.094	-0.094	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.884	0.943	13.421	0.135	0.135	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.001	-0.014	12.195	-0.089	-0.089	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.848	0.925	16.524	-0.080	-0.080	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.014	-0.003	17.734	-0.033	-0.033	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.883	-0.945	20.628	0.201	0.201	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.041	-0.017	22.624	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.030	0.000	22.389	0.029	0.029	0.000	0.000	0.000	0.000
95	A	95	ASN	0	0.002	-0.008	19.741	-0.030	-0.030	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.006	0.003	22.435	-0.011	-0.011	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.863	0.930	21.392	-0.714	-0.714	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.021	0.023	22.513	0.072	0.072	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.044	-0.005	21.354	-0.045	-0.045	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.894	0.914	24.331	-0.393	-0.393	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.063	-0.055	21.063	0.067	0.067	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.951	0.971	22.258	-0.472	-0.472	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.016	0.016	18.272	0.095	0.095	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.001	-0.005	19.078	-0.059	-0.059	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.839	0.902	15.515	-0.156	-0.156	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.053	-0.022	15.825	-0.053	-0.053	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.059	0.020	19.091	-0.034	-0.034	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.027	0.013	18.937	0.077	0.077	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.012	-0.008	19.311	-0.060	-0.060	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.046	-0.014	20.077	0.014	0.014	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.028	-0.036	18.155	0.077	0.077	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.002	0.000	12.125	-0.050	-0.050	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.010	0.012	16.109	0.040	0.040	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.023	0.013	9.452	-0.016	-0.016	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.006	0.010	12.243	-0.146	-0.146	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.054	0.047	8.875	0.320	0.320	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.040	0.004	8.309	-0.939	-0.939	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.061	0.026	5.836	1.650	1.650	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.010	0.007	7.042	-0.504	-0.504	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.033	0.013	8.667	-0.566	-0.566	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.072	-0.024	10.940	-0.432	-0.432	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.005	-0.022	12.148	0.420	0.420	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.091	-0.043	11.261	-0.080	-0.080	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.036	0.005	13.084	-0.292	-0.292	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.021	-0.010	13.441	0.268	0.268	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.004	-0.008	8.355	-0.228	-0.228	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.007	0.012	14.851	0.183	0.183	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.020	0.004	12.101	0.173	0.173	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.023	0.010	14.732	-0.156	-0.156	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.013	0.029	12.863	0.143	0.143	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.719	0.811	14.173	-0.831	-0.831	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.025	0.004	16.612	-0.027	-0.027	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.038	0.012	15.354	0.051	0.051	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.029	-0.037	14.902	-0.062	-0.062	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.022	-0.010	10.930	0.049	0.049	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.014	-0.012	8.729	-0.152	-0.152	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.876	0.932	9.532	-0.430	-0.430	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.022	0.009	7.861	-0.242	-0.242	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.030	-0.023	7.058	-0.726	-0.726	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.032	-0.018	3.193	-2.032	-0.440	0.212	-0.486	-1.318	0.004
141	A	141	LEU	0	0.054	0.040	2.701	-5.555	-3.509	1.032	-1.121	-1.956	-0.009
142	A	142	ASN	0	0.019	0.001	2.235	-2.094	3.568	4.592	-3.530	-6.725	-0.001
143	A	143	GLY	0	0.038	0.019	1.855	-11.243	-14.684	9.787	-2.257	-4.089	0.039
144	A	144	SER	0	-0.035	-0.024	3.176	-6.590	-4.405	0.187	-0.521	-1.851	0.001
145	A	145	CYS	0	-0.032	-0.001	2.454	-13.434	-9.377	4.447	-2.491	-6.013	0.019
146	A	146	GLY	0	0.055	0.015	3.180	-0.320	-0.355	0.100	0.280	-0.345	0.001
147	A	147	SER	0	-0.044	-0.020	5.954	-0.840	-0.840	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.029	-0.021	7.885	-0.210	-0.210	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.019	-0.021	10.885	0.145	0.145	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.031	-0.037	13.319	-0.227	-0.227	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.013	-0.011	16.976	0.009	0.009	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.064	-0.027	20.566	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.936	-0.954	23.401	0.407	0.407	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.066	0.030	27.000	-0.026	-0.026	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.867	-0.919	27.395	0.437	0.437	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.020	-0.004	24.802	0.000	0.000	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.003	-0.002	19.072	0.016	0.016	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.013	0.004	21.019	-0.066	-0.066	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.073	0.022	15.489	0.081	0.081	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.014	0.017	14.997	-0.112	-0.112	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.013	0.017	6.730	-0.599	-0.599	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.012	0.030	8.036	0.005	0.005	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.009	-0.004	1.907	-13.222	-19.001	13.936	-3.576	-4.581	0.034
164	A	164	HIS	0	0.004	0.007	4.158	-1.308	-0.868	0.002	-0.111	-0.330	0.000
165	A	165	MET	0	-0.036	-0.026	2.312	-10.079	-8.101	4.000	-2.438	-3.541	-0.024
166	A	166	GLU	-1	-0.783	-0.859	2.521	-4.633	-0.960	3.247	-1.622	-5.297	-0.014
167	A	167	LEU	0	-0.013	-0.004	4.437	-2.791	-2.570	0.003	-0.051	-0.173	0.000
168	A	168	PRO	0	0.017	-0.004	7.011	-0.039	-0.039	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.038	-0.022	8.732	-0.012	-0.012	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.012	0.016	6.223	0.061	0.061	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.032	-0.001	7.216	0.485	0.485	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.032	-0.027	3.774	-0.559	0.126	0.011	-0.144	-0.552	0.001
173	A	173	ALA	0	0.050	0.024	6.285	-1.089	-1.089	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.025	-0.003	6.023	0.336	0.336	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.030	-0.003	8.134	-0.277	-0.277	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.724	-0.847	11.107	0.550	0.550	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.021	-0.021	13.193	-0.052	-0.052	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.967	-0.969	15.029	0.107	0.107	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.001	-0.001	12.891	-0.117	-0.117	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.017	-0.020	13.304	-0.266	-0.266	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.067	0.024	7.189	0.142	0.142	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.055	-0.020	12.155	-0.063	-0.063	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.038	0.007	13.052	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.039	-0.019	15.293	-0.049	-0.049	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.038	-0.008	10.225	-0.104	-0.104	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.037	0.020	10.767	0.044	0.044	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.697	-0.778	6.505	-2.025	-2.025	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.878	0.944	7.587	1.372	1.372	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.006	0.002	6.833	-0.402	-0.402	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.008	-0.023	8.443	0.392	0.392	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.010	-0.005	10.874	-0.020	-0.020	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.027	0.022	9.101	0.394	0.394	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.006	-0.001	12.264	0.037	0.037	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.026	0.012	13.308	0.024	0.024	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.021	0.009	15.260	-0.057	-0.057	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.003	-0.009	17.848	0.041	0.041	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.809	-0.878	16.767	0.606	0.606	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.023	-0.039	18.793	0.003	0.003	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.020	-0.012	20.933	0.068	0.068	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.022	0.000	19.370	-0.045	-0.045	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.008	-0.035	23.860	0.020	0.020	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.018	0.006	26.627	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.002	-0.008	22.132	-0.040	-0.040	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.004	0.028	25.641	0.006	0.006	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.001	-0.004	27.433	-0.009	-0.009	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.021	0.019	28.027	-0.011	-0.011	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.011	0.003	26.754	-0.012	-0.012	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.001	0.000	28.879	-0.011	-0.011	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.008	-0.034	32.058	-0.012	-0.012	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.036	0.020	30.231	-0.010	-0.010	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.009	-0.008	31.784	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.013	0.017	33.264	-0.013	-0.013	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.006	0.000	34.511	-0.013	-0.013	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.058	-0.036	33.124	-0.007	-0.007	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.022	-0.005	35.808	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.817	-0.892	33.271	0.263	0.263	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.852	0.895	36.356	-0.215	-0.215	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.033	-0.019	33.407	-0.021	-0.021	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.012	0.004	34.679	-0.011	-0.011	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.014	0.004	37.789	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.006	0.012	40.138	-0.010	-0.010	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.924	0.952	42.495	-0.111	-0.111	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.050	-0.020	42.300	-0.008	-0.008	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.066	0.000	42.536	0.007	0.007	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.043	-0.045	38.660	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.020	0.008	41.381	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.084	0.037	35.936	0.002	0.002	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.005	-0.006	37.472	0.007	0.007	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.831	-0.881	38.753	0.101	0.101	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.039	0.017	31.935	0.000	0.000	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.034	0.007	33.664	0.015	0.015	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.024	0.008	34.052	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.002	-0.005	33.952	-0.005	-0.005	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.007	-0.009	30.578	0.003	0.003	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.031	0.015	30.013	0.006	0.006	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.870	0.955	30.087	-0.095	-0.095	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.026	-0.024	29.061	-0.017	-0.017	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.030	-0.005	24.609	0.013	0.013	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.014	0.001	24.982	0.044	0.044	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.850	-0.889	24.163	0.219	0.219	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.004	0.009	26.993	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.022	-0.009	29.785	0.021	0.021	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.039	0.002	31.466	-0.022	-0.022	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.005	-0.033	33.838	0.005	0.005	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.861	-0.922	32.524	0.184	0.184	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.000	0.002	28.168	0.005	0.005	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.030	-0.013	32.299	0.012	0.012	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.830	-0.906	35.753	0.178	0.178	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.065	-0.031	29.865	0.009	0.009	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.035	-0.016	31.085	0.016	0.016	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.036	0.030	34.331	-0.005	-0.005	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.016	-0.021	35.606	-0.006	-0.006	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.010	0.012	31.696	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.043	-0.022	36.431	-0.011	-0.011	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.026	-0.014	39.178	-0.009	-0.009	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.041	-0.017	36.507	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.042	-0.046	37.765	-0.007	-0.007	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.005	0.016	40.887	-0.008	-0.008	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.020	0.005	39.402	-0.010	-0.010	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.072	0.065	40.152	0.012	0.012	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.064	0.026	35.774	0.003	0.003	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.014	-0.014	37.752	0.004	0.004	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.789	-0.877	39.890	0.140	0.140	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.019	0.015	34.868	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.068	-0.041	35.284	0.007	0.007	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.016	0.025	36.340	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.009	-0.015	36.996	-0.006	-0.006	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.004	0.004	30.164	0.001	0.001	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.854	0.930	33.815	-0.110	-0.110	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.854	-0.944	35.808	0.114	0.114	0.000	0.000	0.000	0.000
271	A	271	LEU	0	0.000	0.010	32.372	-0.005	-0.005	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.064	-0.020	29.355	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.108	-0.048	32.666	-0.012	-0.012	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.076	-0.049	35.762	-0.018	-0.018	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.045	0.039	32.168	-0.005	-0.005	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.029	-0.019	28.894	-0.008	-0.008	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.096	-0.048	32.872	-0.009	-0.009	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.000	0.003	32.066	-0.005	-0.005	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.879	0.957	33.076	-0.160	-0.160	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.024	0.003	29.111	0.005	0.005	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.045	-0.010	29.729	-0.018	-0.018	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.023	-0.012	28.824	0.026	0.026	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.022	-0.001	27.687	0.030	0.030	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.020	-0.032	23.888	0.002	0.002	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.019	0.001	25.589	-0.030	-0.030	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.048	-0.016	21.015	-0.034	-0.034	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.010	-0.022	25.711	0.014	0.014	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.769	-0.821	21.804	0.592	0.592	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.725	-0.814	20.472	0.539	0.539	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.781	-0.869	16.346	1.083	1.083	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.043	-0.018	20.598	0.068	0.068	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.032	0.026	22.726	-0.063	-0.063	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.050	-0.004	25.248	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.011	0.010	26.765	-0.010	-0.010	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.728	-0.805	23.026	0.674	0.674	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.014	0.000	26.382	0.000	0.000	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.056	0.029	29.213	-0.013	-0.013	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.907	0.976	24.253	-0.605	-0.605	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.009	-0.026	25.614	-0.030	-0.030	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.078	-0.040	29.594	-0.014	-0.014	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.076	-0.057	32.877	-0.020	-0.020	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.019	0.003	32.255	-0.015	-0.015	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.074	-0.042	30.403	-0.005	-0.005	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.920	-0.953	29.555	0.490	0.490	0.000	0.000	0.000	0.000
305	A	503	HOH	0	-0.001	-0.029	20.160	0.022	0.022	0.000	0.000	0.000	0.000
306	A	515	HOH	0	-0.007	-0.024	21.238	0.002	0.002	0.000	0.000	0.000	0.000
307	A	516	HOH	0	-0.020	-0.027	2.432	-0.463	-0.391	2.382	-1.144	-1.310	-0.013
308	A	521	HOH	0	-0.008	-0.029	10.981	-0.010	-0.010	0.000	0.000	0.000	0.000
309	A	533	HOH	0	-0.044	-0.033	43.939	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	545	HOH	0	-0.060	-0.057	21.519	-0.003	-0.003	0.000	0.000	0.000	0.000
311	A	551	HOH	0	-0.026	-0.034	16.610	-0.031	-0.031	0.000	0.000	0.000	0.000
312	A	567	HOH	0	-0.024	-0.037	21.237	0.019	0.019	0.000	0.000	0.000	0.000
313	A	581	HOH	0	-0.050	-0.042	23.190	-0.013	-0.013	0.000	0.000	0.000	0.000
314	A	583	HOH	0	-0.009	-0.010	22.110	-0.031	-0.031	0.000	0.000	0.000	0.000
315	A	591	HOH	0	-0.039	-0.045	13.911	0.083	0.083	0.000	0.000	0.000	0.000
316	A	594	HOH	0	-0.039	-0.044	7.041	-0.163	-0.163	0.000	0.000	0.000	0.000
317	A	602	HOH	0	-0.004	-0.004	18.195	0.000	0.000	0.000	0.000	0.000	0.000
318	A	611	HOH	0	-0.012	-0.006	17.608	0.003	0.003	0.000	0.000	0.000	0.000
319	A	631	HOH	0	-0.016	-0.027	10.915	0.091	0.091	0.000	0.000	0.000	0.000
320	A	633	HOH	0	-0.026	-0.033	16.761	-0.012	-0.012	0.000	0.000	0.000	0.000
321	A	635	HOH	0	-0.027	-0.050	24.750	0.021	0.021	0.000	0.000	0.000	0.000
322	A	637	HOH	0	-0.021	-0.017	44.246	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	652	HOH	0	-0.004	-0.044	10.815	0.044	0.044	0.000	0.000	0.000	0.000
324	A	654	HOH	0	-0.012	-0.012	24.250	-0.008	-0.008	0.000	0.000	0.000	0.000
325	A	656	HOH	0	-0.023	-0.019	20.269	-0.009	-0.009	0.000	0.000	0.000	0.000
326	A	657	HOH	0	0.002	-0.006	19.124	0.008	0.008	0.000	0.000	0.000	0.000
327	A	662	HOH	0	-0.047	-0.037	11.590	0.022	0.022	0.000	0.000	0.000	0.000
328	A	664	HOH	0	-0.018	-0.023	21.988	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	665	HOH	0	-0.024	-0.027	12.606	0.049	0.049	0.000	0.000	0.000	0.000
330	A	666	HOH	0	-0.029	-0.021	22.179	-0.009	-0.009	0.000	0.000	0.000	0.000
331	A	694	HOH	0	0.014	-0.001	41.517	0.004	0.004	0.000	0.000	0.000	0.000
332	A	710	HOH	0	0.008	-0.001	28.074	0.012	0.012	0.000	0.000	0.000	0.000
333	A	726	HOH	0	0.004	0.002	2.367	0.146	0.392	0.894	-0.394	-0.746	-0.003
334	A	825	HOH	0	0.034	0.027	40.981	0.001	0.001	0.000	0.000	0.000	0.000

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