FMO DATABASE

FMODB ID: GN861

Calculation Name: 7AU4-A-Xray89

Preferred Name:

Target Type:

Ligand Name: (3~{s})-6-chloranyl-3'-(1,2-oxazol-3-ylmethyl)spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione

ligand 3-letter code: RY5

PDB ID: 7AU4

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2022-12-13

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	334
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4477208.051581
FMO2-HF: Nuclear repulsion	4352043.071134
FMO2-HF: Total energy	-125164.980447
FMO2-MP2: Total energy	-125516.283414

3D Structure

Snapshot

Ligand structure

RY5

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.
-101.442	-79.455	60.162	-22.411	-59.743	-0.048

Interactive mode: IFIE and PIEDA for fragment #334(A:403:RY5)

Summations of interaction energy for fragment #334(A:403:RY5)

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.
-101.442	-79.455	60.162	-22.411	-59.743	0.048

Interaction energy analysis for fragmet #334(A:403:RY5)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.048 / q_NPA : 0.045

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	0.010	0.000	34.348	-0.008	-0.008	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.070	-0.034	31.089	0.002	0.002	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.006	-0.008	25.610	0.015	0.015	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.938	0.958	23.467	-0.238	-0.238	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.894	0.963	17.979	-0.474	-0.474	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.022	0.003	20.299	0.010	0.010	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.024	0.015	17.718	0.037	0.037	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.011	-0.008	19.667	-0.078	-0.078	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.027	0.007	20.218	0.041	0.041	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.023	-0.008	18.004	0.014	0.014	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.029	0.031	19.635	0.043	0.043	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.888	0.934	21.848	-0.515	-0.515	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.026	0.014	15.750	0.003	0.003	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.855	-0.908	17.264	0.797	0.797	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.074	-0.031	18.299	0.006	0.006	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.021	-0.014	17.975	-0.069	-0.069	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.039	0.011	11.635	0.039	0.039	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.012	-0.008	14.488	-0.130	-0.130	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.005	-0.003	11.585	0.279	0.279	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.013	-0.016	11.539	-0.219	-0.219	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.010	-0.005	10.851	0.224	0.224	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.051	-0.015	11.901	-0.145	-0.145	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.018	0.017	12.259	-0.043	-0.043	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.001	-0.012	10.471	0.040	0.040	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.035	0.002	6.490	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.011	0.008	7.593	-0.250	-0.250	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.066	-0.026	5.435	1.214	1.214	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.013	-0.009	6.935	-0.928	-0.928	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.000	-0.006	9.911	0.018	0.018	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.003	0.000	12.698	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.018	-0.019	15.190	-0.064	-0.064	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.004	-0.002	18.785	-0.012	-0.012	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.780	-0.878	21.442	0.540	0.540	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.844	-0.904	24.090	0.469	0.469	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.013	-0.008	18.678	-0.023	-0.023	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.004	-0.003	15.303	0.045	0.045	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.013	0.013	14.293	-0.038	-0.038	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.022	0.007	10.236	0.104	0.104	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.026	0.008	5.746	-0.096	-0.096	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.881	0.922	7.589	-1.211	-1.211	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.022	-0.023	2.575	-3.561	-0.649	1.087	-0.808	-3.191	-0.008
42	A	42	VAL	0	-0.007	-0.009	5.614	-0.187	-0.187	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.047	-0.027	8.064	-0.062	-0.062	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.054	-0.012	6.524	-0.020	-0.020	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.002	-0.023	8.682	-0.119	-0.119	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.017	-0.025	6.064	0.256	0.256	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.980	-0.984	7.943	-0.894	-0.894	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.745	-0.843	9.309	-0.213	-0.213	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.053	-0.024	2.783	-0.447	-1.144	4.465	-0.717	-3.051	0.007
50	A	50	LEU	0	0.005	0.017	5.460	0.343	0.452	-0.001	-0.002	-0.107	0.000
51	A	51	ASN	0	-0.032	-0.025	8.088	0.353	0.353	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.025	0.047	5.893	-0.076	-0.076	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.002	-0.008	9.184	0.162	0.162	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.025	-0.033	4.943	-0.372	-0.259	-0.001	-0.007	-0.105	0.000
55	A	55	GLU	-1	-0.874	-0.950	11.788	0.487	0.487	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.857	-0.923	15.227	0.098	0.098	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.059	-0.042	10.755	-0.017	-0.017	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.041	-0.027	13.717	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.022	0.024	15.536	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.866	0.940	17.532	-0.084	-0.084	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.855	0.956	13.094	-0.186	-0.186	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.030	0.008	18.131	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.040	0.022	19.535	0.039	0.039	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.058	0.042	20.466	0.048	0.048	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.025	-0.014	17.620	-0.011	-0.011	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.010	0.010	13.114	0.027	0.027	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.017	0.000	16.200	-0.025	-0.025	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.020	0.016	15.590	0.121	0.121	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.038	-0.024	16.434	-0.120	-0.120	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.059	0.030	17.001	0.111	0.111	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.010	0.007	18.599	-0.075	-0.075	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.030	-0.020	19.254	0.029	0.029	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.003	0.000	21.682	-0.059	-0.059	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.009	0.016	19.533	0.088	0.088	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.027	0.016	20.275	-0.036	-0.036	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.926	0.976	22.111	-0.298	-0.298	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.019	0.008	19.163	0.011	0.011	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.057	-0.045	22.455	-0.040	-0.040	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.003	-0.006	22.309	-0.031	-0.031	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.029	0.000	16.654	0.035	0.035	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.013	0.006	17.527	-0.034	-0.034	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.001	0.020	12.488	0.077	0.077	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.002	0.013	14.305	-0.078	-0.078	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.029	-0.016	13.617	0.042	0.042	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.004	0.002	8.074	-0.029	-0.029	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.016	0.000	8.675	0.103	0.103	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.017	-0.013	10.969	-0.128	-0.128	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.885	0.942	12.881	-0.582	-0.582	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.006	-0.018	14.602	-0.083	-0.083	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.837	0.919	18.076	-0.415	-0.415	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.015	0.002	20.773	-0.027	-0.027	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.875	-0.940	23.492	0.352	0.352	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.045	-0.020	25.904	-0.030	-0.030	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.017	-0.007	25.470	0.037	0.037	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.026	-0.022	21.222	-0.068	-0.068	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.002	0.001	24.769	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.889	0.946	22.670	-0.585	-0.585	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.010	0.011	23.574	0.058	0.058	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.015	0.007	22.371	-0.044	-0.044	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.941	0.959	25.356	-0.520	-0.520	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.039	-0.043	21.917	0.053	0.053	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.941	0.961	23.006	-0.590	-0.590	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.015	0.019	19.057	0.070	0.070	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.002	-0.012	20.031	-0.072	-0.072	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.840	0.901	15.064	-1.014	-1.014	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.051	-0.018	16.329	-0.091	-0.091	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.037	0.003	20.112	0.047	0.047	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.013	0.007	19.016	0.055	0.055	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.035	0.005	19.167	-0.092	-0.092	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.007	0.018	20.285	-0.028	-0.028	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.033	-0.034	17.888	0.109	0.109	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.033	-0.012	12.062	-0.020	-0.020	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.029	0.020	15.767	-0.021	-0.021	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.001	0.004	9.150	0.099	0.099	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.006	0.007	12.544	-0.201	-0.201	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.004	0.009	8.455	0.281	0.281	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.027	-0.004	8.513	-0.572	-0.572	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.002	-0.019	4.890	0.624	0.624	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.005	-0.010	8.691	-0.149	-0.149	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.022	0.011	10.539	-0.274	-0.274	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.060	-0.013	12.113	-0.214	-0.214	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.002	-0.010	12.153	0.178	0.178	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.032	-0.019	11.136	-0.159	-0.159	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.000	-0.008	13.121	-0.207	-0.207	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.020	-0.007	13.146	0.229	0.229	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.003	0.000	7.589	-0.119	-0.119	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.017	0.014	14.440	0.208	0.208	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.025	0.000	11.534	0.108	0.108	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.037	0.021	14.229	-0.108	-0.108	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.025	0.022	13.343	0.195	0.195	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.721	0.821	13.683	-0.887	-0.887	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.042	0.016	16.289	0.080	0.080	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.065	-0.010	14.879	0.146	0.146	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.009	-0.020	14.760	0.070	0.070	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.020	-0.011	10.529	0.230	0.230	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.006	-0.002	8.562	-0.282	-0.282	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.884	0.935	8.857	-0.208	-0.208	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.029	0.017	7.195	-0.256	-0.256	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.033	-0.021	6.456	-0.909	-0.909	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.006	0.004	2.598	-1.917	-0.744	2.947	-1.142	-2.978	0.011
141	A	141	LEU	0	0.069	0.050	2.842	-8.613	-6.538	2.576	-1.355	-3.296	-0.003
142	A	142	ASN	0	0.058	0.012	2.330	-12.590	-6.758	7.352	-4.288	-8.896	-0.017
143	A	143	GLY	0	0.037	0.024	1.942	-6.326	-9.246	6.192	-0.208	-3.064	0.024
144	A	144	SER	0	0.006	0.010	2.547	-3.090	-0.143	1.244	-1.312	-2.879	-0.004
145	A	145	CYS	0	-0.062	-0.009	2.964	-4.052	-3.222	4.672	-1.466	-4.037	0.006
146	A	146	GLY	0	0.061	0.011	4.213	-0.255	-0.139	0.001	-0.028	-0.089	0.000
147	A	147	SER	0	-0.036	-0.010	6.723	-0.524	-0.524	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.002	0.001	8.589	0.207	0.207	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.008	-0.017	11.464	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.042	-0.039	13.665	-0.130	-0.130	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.003	-0.020	17.403	-0.056	-0.056	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.067	-0.023	20.765	0.009	0.009	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.917	-0.951	23.857	0.447	0.447	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.026	0.010	27.498	-0.010	-0.010	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.891	-0.952	28.350	0.457	0.457	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.050	-0.008	25.508	0.019	0.019	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.012	0.003	19.896	0.014	0.014	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.025	-0.012	21.646	-0.025	-0.025	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.064	0.024	16.147	0.062	0.062	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.019	0.013	16.521	-0.030	-0.030	0.000	0.000	0.000	0.000
161	A	161	TYR	0	0.026	0.039	7.189	-0.358	-0.358	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.028	0.034	9.006	-0.129	-0.129	0.000	0.000	0.000	0.000
163	A	163	HIS	0	-0.003	-0.008	1.945	-13.563	-16.814	10.467	-3.340	-3.877	0.037
164	A	164	HIS	1	0.785	0.888	4.216	-3.928	-3.607	0.000	-0.033	-0.289	0.000
165	A	165	MET	0	0.007	0.009	2.388	-7.782	-4.273	7.647	-3.043	-8.113	0.010
166	A	166	GLU	-1	-0.844	-0.902	2.084	-24.530	-20.768	8.831	-3.526	-9.068	-0.008
167	A	167	LEU	0	-0.005	0.002	3.491	-5.209	-4.034	0.022	-0.349	-0.848	-0.002
168	A	168	PRO	0	0.009	-0.013	6.189	-0.881	-0.881	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.036	-0.025	7.331	-0.170	-0.170	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.016	0.022	5.731	0.042	0.042	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.038	-0.002	6.605	0.314	0.314	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.023	-0.025	3.232	0.666	2.073	0.144	-0.365	-1.186	0.002
173	A	173	ALA	0	0.045	0.020	6.463	-1.576	-1.576	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.021	-0.008	7.065	1.391	1.391	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.049	-0.016	8.657	-0.389	-0.389	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.720	-0.837	11.184	1.262	1.262	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.024	-0.026	13.359	0.068	0.068	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.931	-0.953	15.387	0.641	0.641	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.003	-0.002	11.835	-0.080	-0.080	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.024	-0.024	11.755	0.000	0.000	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.041	0.000	5.339	0.034	0.135	-0.001	-0.004	-0.096	0.000
182	A	182	TYR	0	-0.056	-0.015	11.431	-0.358	-0.358	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.049	0.017	12.101	0.200	0.200	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.040	-0.019	12.685	0.024	0.024	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.027	0.004	7.514	-0.062	-0.062	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.023	0.017	6.658	-0.131	-0.131	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.726	-0.831	3.160	1.554	2.078	0.602	-0.309	-0.817	0.002
188	A	188	ARG	1	0.880	0.938	3.374	-2.215	-1.741	1.178	-0.015	-1.637	-0.005
189	A	189	GLN	0	-0.013	-0.001	3.171	-2.184	-1.006	0.730	-0.069	-1.839	-0.004
190	A	190	THR	0	-0.011	-0.016	3.910	-0.350	-0.173	0.009	-0.020	-0.166	0.000
191	A	191	ALA	0	0.003	-0.004	6.440	0.063	0.063	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.029	0.021	5.055	0.241	0.337	-0.001	-0.003	-0.092	0.000
193	A	193	ALA	0	0.000	-0.006	9.639	-0.042	-0.042	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.023	0.009	12.511	0.106	0.106	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.054	0.025	13.777	0.081	0.081	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.018	-0.016	17.574	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.815	-0.890	15.463	0.678	0.678	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.026	-0.037	18.394	-0.052	-0.052	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.019	-0.012	20.378	0.053	0.053	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.019	-0.003	18.914	-0.016	-0.016	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.012	-0.029	23.276	-0.011	-0.011	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.023	0.006	26.293	-0.019	-0.019	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.018	0.006	21.583	-0.035	-0.035	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.004	0.025	24.892	-0.015	-0.015	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.002	-0.004	26.689	-0.022	-0.022	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.028	0.023	27.488	-0.017	-0.017	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.000	0.000	25.986	-0.014	-0.014	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.010	0.002	28.114	-0.021	-0.021	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.009	-0.034	31.252	-0.013	-0.013	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.025	0.016	29.464	-0.012	-0.012	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.002	-0.006	30.976	-0.012	-0.012	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.032	-0.007	32.450	-0.015	-0.015	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.041	-0.012	33.801	-0.010	-0.010	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.039	-0.025	32.267	-0.010	-0.010	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.006	0.009	35.127	-0.010	-0.010	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.892	-0.944	32.823	0.100	0.100	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.992	0.966	35.640	-0.097	-0.097	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.023	-0.006	32.904	-0.008	-0.008	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.004	-0.003	33.766	-0.008	-0.008	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.016	0.001	36.999	0.003	0.003	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.026	0.020	39.387	-0.014	-0.014	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.910	0.943	41.572	-0.059	-0.059	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.029	-0.007	41.629	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.070	0.007	42.025	0.008	0.008	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.058	-0.030	38.221	-0.011	-0.011	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.012	-0.015	41.209	0.008	0.008	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.071	0.031	35.335	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.006	-0.006	37.147	0.014	0.014	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.862	-0.896	38.376	0.100	0.100	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.035	-0.023	31.411	-0.006	-0.006	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.044	0.010	33.374	0.006	0.006	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.008	0.012	33.545	0.001	0.001	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.034	-0.021	33.438	-0.011	-0.011	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.012	0.002	30.124	-0.005	-0.005	0.000	0.000	0.000	0.000
235	A	235	MET	0	-0.008	-0.004	29.385	0.006	0.006	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.918	0.974	29.717	-0.057	-0.057	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.026	-0.019	28.352	-0.019	-0.019	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.035	-0.007	24.067	0.023	0.023	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.034	0.005	24.436	0.040	0.040	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.856	-0.891	23.856	0.403	0.403	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.012	0.002	26.631	-0.023	-0.023	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.025	-0.012	29.680	0.027	0.027	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.031	-0.004	31.586	-0.020	-0.020	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.009	-0.025	33.869	-0.006	-0.006	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.846	-0.916	32.649	0.303	0.303	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.001	0.001	28.226	-0.015	-0.015	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.015	-0.007	32.191	0.000	0.000	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.844	-0.905	35.465	0.233	0.233	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.054	-0.020	29.996	0.002	0.002	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.035	-0.018	30.619	0.005	0.005	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.041	0.036	33.987	-0.014	-0.014	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.010	-0.016	35.287	-0.015	-0.015	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.005	0.010	31.213	-0.008	-0.008	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.047	-0.030	35.938	-0.016	-0.016	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.027	-0.021	38.612	-0.013	-0.013	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.045	-0.021	36.146	-0.012	-0.012	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.023	-0.031	37.071	-0.011	-0.011	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.000	0.018	40.240	-0.011	-0.011	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.019	0.004	38.717	-0.009	-0.009	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.060	0.060	39.564	0.015	0.015	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.070	0.029	35.296	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.011	-0.010	37.164	0.001	0.001	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.793	-0.885	39.320	0.121	0.121	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.026	0.008	34.188	-0.012	-0.012	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.063	-0.035	34.678	0.003	0.003	0.000	0.000	0.000	0.000
266	A	266	ALA	0	-0.012	0.002	35.758	-0.007	-0.007	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.007	-0.010	36.284	-0.014	-0.014	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.005	0.001	29.450	-0.009	-0.009	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.948	0.983	33.102	-0.097	-0.097	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.848	-0.940	35.059	0.056	0.056	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.012	0.007	31.696	-0.014	-0.014	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.058	-0.021	28.717	-0.012	-0.012	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.116	-0.051	31.927	-0.010	-0.010	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.075	-0.047	35.059	-0.021	-0.021	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.031	0.033	31.533	-0.014	-0.014	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.010	-0.014	28.644	0.010	0.010	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.082	-0.041	32.580	-0.007	-0.007	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.019	0.012	31.581	-0.004	-0.004	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.870	0.958	32.611	-0.035	-0.035	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.011	-0.001	28.899	-0.006	-0.006	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.029	-0.009	29.181	0.000	0.000	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.017	-0.007	28.100	0.012	0.012	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.033	-0.008	27.151	0.015	0.015	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.022	-0.003	23.129	-0.030	-0.030	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.025	-0.004	25.091	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.047	-0.016	20.645	-0.022	-0.022	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.005	-0.011	25.285	0.018	0.018	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.778	-0.831	20.964	0.332	0.332	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.726	-0.819	19.700	0.492	0.492	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.777	-0.876	15.547	0.993	0.993	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.043	-0.017	19.889	0.044	0.044	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.013	0.010	22.455	-0.052	-0.052	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.052	0.003	24.852	-0.020	-0.020	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.024	0.006	26.521	-0.021	-0.021	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.732	-0.819	22.583	0.620	0.620	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.009	0.016	26.008	-0.018	-0.018	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.031	0.020	28.636	-0.021	-0.021	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.914	0.979	24.307	-0.560	-0.560	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.002	-0.021	24.666	-0.043	-0.043	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.065	-0.038	29.016	-0.022	-0.022	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.070	-0.047	32.364	-0.018	-0.018	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.014	0.010	31.749	-0.011	-0.011	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.032	-0.017	30.179	-0.005	-0.005	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.011	-0.005	29.887	0.011	0.011	0.000	0.000	0.000	0.000
305	A	305	PHE	-1	-0.961	-0.978	25.882	0.445	0.445	0.000	0.000	0.000	0.000
306	A	501	HOH	0	-0.010	-0.038	20.607	0.029	0.029	0.000	0.000	0.000	0.000
307	A	507	HOH	0	-0.004	-0.006	7.220	0.021	0.021	0.000	0.000	0.000	0.000
308	A	508	HOH	0	-0.023	-0.033	20.274	-0.005	-0.005	0.000	0.000	0.000	0.000
309	A	512	HOH	0	-0.047	-0.036	43.391	0.000	0.000	0.000	0.000	0.000	0.000
310	A	514	HOH	0	-0.034	-0.030	18.797	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	519	HOH	0	-0.016	-0.016	6.623	-0.469	-0.469	0.000	0.000	0.000	0.000
312	A	525	HOH	0	-0.044	-0.047	13.224	0.071	0.071	0.000	0.000	0.000	0.000
313	A	536	HOH	0	0.002	0.001	21.916	-0.005	-0.005	0.000	0.000	0.000	0.000
314	A	537	HOH	0	-0.025	-0.039	20.564	0.007	0.007	0.000	0.000	0.000	0.000
315	A	541	HOH	0	-0.013	-0.008	21.481	-0.006	-0.006	0.000	0.000	0.000	0.000
316	A	542	HOH	0	0.006	-0.005	11.083	0.039	0.039	0.000	0.000	0.000	0.000
317	A	546	HOH	0	-0.018	-0.027	11.246	0.235	0.235	0.000	0.000	0.000	0.000
318	A	548	HOH	0	-0.026	-0.028	37.851	-0.005	-0.005	0.000	0.000	0.000	0.000
319	A	549	HOH	0	0.002	-0.003	9.825	-0.017	-0.017	0.000	0.000	0.000	0.000
320	A	550	HOH	0	0.009	0.001	14.206	-0.031	-0.031	0.000	0.000	0.000	0.000
321	A	551	HOH	0	-0.065	-0.054	23.086	-0.008	-0.008	0.000	0.000	0.000	0.000
322	A	561	HOH	0	-0.011	-0.021	22.602	0.001	0.001	0.000	0.000	0.000	0.000
323	A	565	HOH	0	-0.022	-0.045	23.975	0.018	0.018	0.000	0.000	0.000	0.000
324	A	570	HOH	0	-0.025	-0.036	4.452	0.070	0.094	0.000	-0.002	-0.022	0.000
325	A	571	HOH	0	-0.004	-0.009	19.657	0.008	0.008	0.000	0.000	0.000	0.000
326	A	574	HOH	0	-0.020	-0.026	17.826	0.023	0.023	0.000	0.000	0.000	0.000
327	A	575	HOH	0	-0.009	-0.011	16.643	-0.026	-0.026	0.000	0.000	0.000	0.000
328	A	591	HOH	0	-0.032	-0.024	21.411	-0.028	-0.028	0.000	0.000	0.000	0.000
329	A	599	HOH	0	0.010	0.002	27.771	0.007	0.007	0.000	0.000	0.000	0.000
330	A	604	HOH	0	0.035	0.020	41.218	0.002	0.002	0.000	0.000	0.000	0.000
331	A	605	HOH	0	-0.008	-0.014	22.206	-0.013	-0.013	0.000	0.000	0.000	0.000
332	A	609	HOH	0	-0.002	-0.006	21.222	-0.019	-0.019	0.000	0.000	0.000	0.000
333	A	624	HOH	0	-0.010	-0.019	24.796	0.010	0.010	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #334(A:403:RY5)