FMO DATABASE

FMODB ID: 4NZ3N

Calculation Name: 6XOA-B-Xray89

Preferred Name:

Target Type:

Ligand Name: 1,2-ethanediol

ligand 3-letter code: EDO

PDB ID: 6XOA

Chain ID: B

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-07-20

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	313
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4299280.769559
FMO2-HF: Nuclear repulsion	4177005.645634
FMO2-HF: Total energy	-122275.123925
FMO2-MP2: Total energy	-122620.234662

3D Structure

Snapshot

Ligand structure

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.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(B:1:SER )

Summations of interaction energy for fragment #1(B:1:SER )

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.
-4.186	-1.328	-0.014	-1.478	-1.366	0.007

Interaction energy analysis for fragmet #1(B:1:SER )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / q_NPA : 0.004

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].
3	B	3	PHE	0	0.012	-0.003	3.793	-2.853	-0.364	-0.017	-1.400	-1.072	0.007
4	B	4	ARG	1	0.939	0.959	6.712	1.531	1.531	0.000	0.000	0.000	0.000
5	B	5	LYS	1	0.858	0.929	10.003	0.471	0.471	0.000	0.000	0.000	0.000
6	B	6	MET	0	-0.025	-0.007	8.592	0.056	0.056	0.000	0.000	0.000	0.000
7	B	7	ALA	0	-0.002	0.004	13.663	0.077	0.077	0.000	0.000	0.000	0.000
8	B	8	PHE	0	-0.021	-0.020	15.697	-0.096	-0.096	0.000	0.000	0.000	0.000
9	B	9	PRO	0	0.011	-0.006	16.428	0.032	0.032	0.000	0.000	0.000	0.000
10	B	10	SER	0	0.015	-0.019	18.921	0.022	0.022	0.000	0.000	0.000	0.000
11	B	11	GLY	0	0.031	0.030	22.070	0.037	0.037	0.000	0.000	0.000	0.000
12	B	12	LYS	1	0.883	0.924	23.203	0.371	0.371	0.000	0.000	0.000	0.000
13	B	13	VAL	0	0.035	0.021	25.336	0.023	0.023	0.000	0.000	0.000	0.000
14	B	14	GLU	-1	-0.830	-0.902	24.080	-0.317	-0.317	0.000	0.000	0.000	0.000
15	B	15	GLY	0	-0.097	-0.044	28.322	0.020	0.020	0.000	0.000	0.000	0.000
16	B	16	CYS	0	-0.013	0.010	30.304	0.016	0.016	0.000	0.000	0.000	0.000
17	B	17	MET	0	-0.039	0.008	30.334	0.007	0.007	0.000	0.000	0.000	0.000
18	B	18	VAL	0	-0.001	0.002	33.197	0.007	0.007	0.000	0.000	0.000	0.000
19	B	19	GLN	0	0.047	0.025	36.836	-0.004	-0.004	0.000	0.000	0.000	0.000
20	B	20	VAL	0	-0.009	-0.007	39.209	0.005	0.005	0.000	0.000	0.000	0.000
21	B	21	THR	0	0.006	-0.004	42.170	-0.003	-0.003	0.000	0.000	0.000	0.000
22	B	22	CYM	-1	-0.701	-0.781	45.076	-0.087	-0.087	0.000	0.000	0.000	0.000
23	B	23	GLY	0	0.009	0.005	48.039	0.001	0.001	0.000	0.000	0.000	0.000
24	B	24	THR	0	-0.025	-0.017	49.130	0.002	0.002	0.000	0.000	0.000	0.000
25	B	25	THR	0	-0.064	-0.014	44.204	-0.001	-0.001	0.000	0.000	0.000	0.000
26	B	26	THR	0	-0.018	-0.022	40.704	0.001	0.001	0.000	0.000	0.000	0.000
27	B	27	LEU	0	-0.048	-0.019	38.883	-0.003	-0.003	0.000	0.000	0.000	0.000
28	B	28	ASN	0	-0.052	-0.030	34.842	-0.001	-0.001	0.000	0.000	0.000	0.000
29	B	29	GLY	0	0.021	-0.002	36.617	0.005	0.005	0.000	0.000	0.000	0.000
30	B	30	LEU	0	-0.018	-0.007	31.678	-0.008	-0.008	0.000	0.000	0.000	0.000
31	B	31	TRP	0	-0.026	-0.029	35.033	0.008	0.008	0.000	0.000	0.000	0.000
32	B	32	LEU	0	0.001	-0.005	32.215	-0.012	-0.012	0.000	0.000	0.000	0.000
33	B	33	ASP	-1	-0.795	-0.893	36.271	-0.146	-0.146	0.000	0.000	0.000	0.000
34	B	34	ASP	-1	-0.834	-0.898	38.753	-0.114	-0.114	0.000	0.000	0.000	0.000
35	B	35	VAL	0	-0.025	-0.014	40.408	0.008	0.008	0.000	0.000	0.000	0.000
36	B	36	VAL	0	0.002	-0.002	39.027	-0.009	-0.009	0.000	0.000	0.000	0.000
37	B	37	TYR	0	0.009	0.010	37.210	0.009	0.009	0.000	0.000	0.000	0.000
38	B	38	CYS	0	0.025	0.013	37.941	-0.007	-0.007	0.000	0.000	0.000	0.000
39	B	39	PRO	0	0.018	0.006	38.040	0.005	0.005	0.000	0.000	0.000	0.000
40	B	40	ARG	1	0.842	0.896	40.702	0.102	0.102	0.000	0.000	0.000	0.000
41	B	41	HIS	0	-0.011	-0.006	39.780	0.005	0.005	0.000	0.000	0.000	0.000
42	B	42	VAL	0	0.009	0.003	43.285	0.002	0.002	0.000	0.000	0.000	0.000
43	B	43	ILE	0	-0.030	-0.024	45.041	0.004	0.004	0.000	0.000	0.000	0.000
44	B	44	CYS	0	-0.071	-0.023	47.832	0.005	0.005	0.000	0.000	0.000	0.000
45	B	45	THR	0	0.017	-0.010	48.106	-0.003	-0.003	0.000	0.000	0.000	0.000
46	B	46	SER	0	0.016	-0.015	46.833	-0.001	-0.001	0.000	0.000	0.000	0.000
47	B	47	GLU	-1	-0.954	-0.970	48.917	-0.061	-0.061	0.000	0.000	0.000	0.000
48	B	48	ASP	-1	-0.786	-0.885	50.947	-0.073	-0.073	0.000	0.000	0.000	0.000
49	B	49	MET	0	-0.020	-0.010	45.951	-0.002	-0.002	0.000	0.000	0.000	0.000
50	B	50	LEU	0	0.013	0.023	48.494	-0.002	-0.002	0.000	0.000	0.000	0.000
51	B	51	ASN	0	-0.087	-0.049	50.811	-0.001	-0.001	0.000	0.000	0.000	0.000
52	B	52	PRO	0	0.019	0.047	48.619	0.003	0.003	0.000	0.000	0.000	0.000
53	B	53	ASN	0	-0.020	-0.025	51.737	-0.003	-0.003	0.000	0.000	0.000	0.000
54	B	54	TYR	0	0.031	-0.035	46.148	0.000	0.000	0.000	0.000	0.000	0.000
55	B	55	GLU	-1	-0.893	-0.943	51.553	-0.082	-0.082	0.000	0.000	0.000	0.000
56	B	56	ASP	-1	-0.869	-0.935	54.093	-0.062	-0.062	0.000	0.000	0.000	0.000
57	B	57	LEU	0	-0.058	-0.036	52.311	0.001	0.001	0.000	0.000	0.000	0.000
58	B	58	LEU	0	-0.021	-0.012	49.884	-0.001	-0.001	0.000	0.000	0.000	0.000
59	B	59	ILE	0	-0.006	0.011	53.181	0.001	0.001	0.000	0.000	0.000	0.000
60	B	60	ARG	1	0.869	0.934	56.615	0.061	0.061	0.000	0.000	0.000	0.000
61	B	61	LYS	1	0.709	0.839	50.789	0.083	0.083	0.000	0.000	0.000	0.000
62	B	62	SER	0	0.050	0.017	54.472	0.000	0.000	0.000	0.000	0.000	0.000
63	B	63	ASN	0	0.039	0.016	51.691	-0.005	-0.005	0.000	0.000	0.000	0.000
64	B	64	HIS	0	-0.026	-0.018	51.271	-0.004	-0.004	0.000	0.000	0.000	0.000
65	B	65	ASN	0	-0.047	-0.018	52.280	0.001	0.001	0.000	0.000	0.000	0.000
66	B	66	PHE	0	0.062	0.041	47.072	-0.002	-0.002	0.000	0.000	0.000	0.000
67	B	67	LEU	0	-0.024	-0.008	46.973	0.000	0.000	0.000	0.000	0.000	0.000
68	B	68	VAL	0	0.043	0.024	41.645	-0.004	-0.004	0.000	0.000	0.000	0.000
69	B	69	GLN	0	-0.015	-0.007	41.535	0.005	0.005	0.000	0.000	0.000	0.000
70	B	70	ALA	0	0.044	0.018	38.444	-0.008	-0.008	0.000	0.000	0.000	0.000
71	B	71	GLY	0	0.024	0.018	37.498	0.000	0.000	0.000	0.000	0.000	0.000
72	B	72	ASN	0	-0.063	-0.034	38.093	0.000	0.000	0.000	0.000	0.000	0.000
73	B	73	VAL	0	0.023	0.003	41.069	0.007	0.007	0.000	0.000	0.000	0.000
74	B	74	GLN	0	-0.028	0.004	42.534	-0.003	-0.003	0.000	0.000	0.000	0.000
75	B	75	LEU	0	-0.016	-0.013	40.609	0.002	0.002	0.000	0.000	0.000	0.000
76	B	76	ARG	1	0.968	0.977	45.151	0.084	0.084	0.000	0.000	0.000	0.000
77	B	77	VAL	0	0.005	0.016	46.100	-0.002	-0.002	0.000	0.000	0.000	0.000
78	B	78	ILE	0	-0.062	-0.041	48.391	0.005	0.005	0.000	0.000	0.000	0.000
79	B	79	GLY	0	-0.016	-0.011	49.272	0.004	0.004	0.000	0.000	0.000	0.000
80	B	80	HIS	0	-0.020	-0.011	48.000	-0.004	-0.004	0.000	0.000	0.000	0.000
81	B	81	SER	0	-0.003	0.007	47.467	0.003	0.003	0.000	0.000	0.000	0.000
82	B	82	MET	0	0.017	0.021	46.531	-0.006	-0.006	0.000	0.000	0.000	0.000
83	B	83	GLN	0	0.018	0.025	41.653	0.004	0.004	0.000	0.000	0.000	0.000
84	B	84	ASN	0	-0.032	-0.016	42.606	-0.001	-0.001	0.000	0.000	0.000	0.000
85	B	85	CYS	0	0.002	-0.003	41.515	0.004	0.004	0.000	0.000	0.000	0.000
86	B	86	VAL	0	-0.022	-0.008	38.655	-0.005	-0.005	0.000	0.000	0.000	0.000
87	B	87	LEU	0	-0.017	-0.006	42.055	0.006	0.006	0.000	0.000	0.000	0.000
88	B	88	LYS	1	0.895	0.948	41.910	0.111	0.111	0.000	0.000	0.000	0.000
89	B	89	LEU	0	-0.002	-0.015	43.127	0.007	0.007	0.000	0.000	0.000	0.000
90	B	90	LYS	1	0.843	0.929	43.738	0.099	0.099	0.000	0.000	0.000	0.000
91	B	91	VAL	0	0.000	-0.007	42.372	0.005	0.005	0.000	0.000	0.000	0.000
92	B	92	ASP	-1	-0.899	-0.967	45.625	-0.097	-0.097	0.000	0.000	0.000	0.000
93	B	93	THR	0	-0.038	-0.013	42.871	0.000	0.000	0.000	0.000	0.000	0.000
94	B	94	ALA	0	0.036	0.006	40.184	-0.003	-0.003	0.000	0.000	0.000	0.000
95	B	95	ASN	0	-0.030	-0.020	33.829	0.002	0.002	0.000	0.000	0.000	0.000
96	B	96	PRO	0	0.017	0.003	36.134	-0.005	-0.005	0.000	0.000	0.000	0.000
97	B	97	LYS	1	0.878	0.954	30.966	0.195	0.195	0.000	0.000	0.000	0.000
98	B	98	THR	0	0.009	0.005	31.387	-0.015	-0.015	0.000	0.000	0.000	0.000
99	B	99	PRO	0	-0.041	-0.009	28.307	0.001	0.001	0.000	0.000	0.000	0.000
100	B	100	LYS	1	0.886	0.914	28.383	0.243	0.243	0.000	0.000	0.000	0.000
101	B	101	TYR	0	-0.061	-0.044	28.780	-0.025	-0.025	0.000	0.000	0.000	0.000
102	B	102	LYS	1	0.865	0.905	27.142	0.266	0.266	0.000	0.000	0.000	0.000
103	B	103	PHE	0	0.006	-0.002	31.168	-0.011	-0.011	0.000	0.000	0.000	0.000
104	B	104	VAL	0	-0.006	-0.002	28.368	0.007	0.007	0.000	0.000	0.000	0.000
105	B	105	ARG	1	0.828	0.890	31.676	0.148	0.148	0.000	0.000	0.000	0.000
106	B	106	ILE	0	-0.055	-0.023	26.474	0.000	0.000	0.000	0.000	0.000	0.000
107	B	107	GLN	0	0.055	0.016	28.236	0.016	0.016	0.000	0.000	0.000	0.000
108	B	108	PRO	0	0.015	-0.006	27.797	-0.018	-0.018	0.000	0.000	0.000	0.000
109	B	109	GLY	0	0.000	-0.001	24.713	0.002	0.002	0.000	0.000	0.000	0.000
110	B	110	GLN	0	-0.046	-0.012	21.190	-0.016	-0.016	0.000	0.000	0.000	0.000
111	B	111	THR	0	-0.041	-0.050	18.724	0.026	0.026	0.000	0.000	0.000	0.000
112	B	112	PHE	0	0.001	0.002	21.663	0.008	0.008	0.000	0.000	0.000	0.000
113	B	113	SER	0	0.031	0.018	19.613	-0.036	-0.036	0.000	0.000	0.000	0.000
114	B	114	VAL	0	-0.019	-0.008	21.880	0.036	0.036	0.000	0.000	0.000	0.000
115	B	115	LEU	0	0.018	0.011	24.225	-0.021	-0.021	0.000	0.000	0.000	0.000
116	B	116	ALA	0	0.008	0.013	26.062	0.027	0.027	0.000	0.000	0.000	0.000
117	B	117	CYS	0	-0.055	-0.023	28.291	-0.007	-0.007	0.000	0.000	0.000	0.000
118	B	118	TYR	0	0.052	0.019	30.222	0.012	0.012	0.000	0.000	0.000	0.000
119	B	119	ASN	0	-0.025	-0.014	34.254	-0.002	-0.002	0.000	0.000	0.000	0.000
120	B	120	GLY	0	0.009	0.008	35.341	0.003	0.003	0.000	0.000	0.000	0.000
121	B	121	SER	0	-0.027	0.000	31.635	-0.005	-0.005	0.000	0.000	0.000	0.000
122	B	122	PRO	0	-0.026	-0.035	27.713	-0.001	-0.001	0.000	0.000	0.000	0.000
123	B	123	SER	0	-0.035	-0.011	27.650	0.004	0.004	0.000	0.000	0.000	0.000
124	B	124	GLY	0	0.020	0.005	23.738	-0.006	-0.006	0.000	0.000	0.000	0.000
125	B	125	VAL	0	-0.014	-0.006	19.692	0.014	0.014	0.000	0.000	0.000	0.000
126	B	126	TYR	0	0.012	0.021	19.785	-0.035	-0.035	0.000	0.000	0.000	0.000
127	B	127	GLN	0	0.070	0.049	16.854	0.032	0.032	0.000	0.000	0.000	0.000
128	B	128	CYS	0	-0.052	-0.017	19.635	0.021	0.021	0.000	0.000	0.000	0.000
129	B	129	ALA	0	0.057	0.014	21.714	-0.024	-0.024	0.000	0.000	0.000	0.000
130	B	130	MET	0	-0.034	0.009	23.549	0.026	0.026	0.000	0.000	0.000	0.000
131	B	131	ARG	1	0.735	0.839	23.488	0.225	0.225	0.000	0.000	0.000	0.000
132	B	132	PRO	0	0.056	0.028	27.332	0.005	0.005	0.000	0.000	0.000	0.000
133	B	133	ASN	0	-0.043	0.009	30.388	-0.001	-0.001	0.000	0.000	0.000	0.000
134	B	134	PHE	0	0.002	-0.015	31.855	0.007	0.007	0.000	0.000	0.000	0.000
135	B	135	THR	0	-0.034	-0.015	31.590	0.002	0.002	0.000	0.000	0.000	0.000
136	B	136	ILE	0	0.024	0.009	27.280	-0.014	-0.014	0.000	0.000	0.000	0.000
137	B	137	LYS	1	0.912	0.942	25.392	0.206	0.206	0.000	0.000	0.000	0.000
138	B	138	GLY	0	0.002	0.011	25.663	-0.020	-0.020	0.000	0.000	0.000	0.000
139	B	139	SER	0	-0.012	-0.016	26.206	0.016	0.016	0.000	0.000	0.000	0.000
140	B	140	PHE	0	-0.057	-0.036	28.099	-0.015	-0.015	0.000	0.000	0.000	0.000
141	B	141	LEU	0	0.075	0.048	31.331	0.012	0.012	0.000	0.000	0.000	0.000
142	B	142	ASN	0	0.043	0.013	34.144	-0.003	-0.003	0.000	0.000	0.000	0.000
143	B	143	GLY	0	0.040	0.022	37.115	0.000	0.000	0.000	0.000	0.000	0.000
144	B	144	SER	0	-0.012	-0.009	32.554	-0.006	-0.006	0.000	0.000	0.000	0.000
145	B	145	SER	0	-0.007	0.000	33.995	-0.009	-0.009	0.000	0.000	0.000	0.000
146	B	146	GLY	0	0.044	0.005	35.667	0.004	0.004	0.000	0.000	0.000	0.000
147	B	147	SER	0	-0.051	-0.009	30.141	-0.008	-0.008	0.000	0.000	0.000	0.000
148	B	148	VAL	0	0.005	0.004	28.567	0.005	0.005	0.000	0.000	0.000	0.000
149	B	149	GLY	0	-0.023	-0.022	26.391	-0.019	-0.019	0.000	0.000	0.000	0.000
150	B	150	PHE	0	-0.039	-0.036	21.920	0.019	0.019	0.000	0.000	0.000	0.000
151	B	151	ASN	0	0.019	-0.010	21.462	-0.066	-0.066	0.000	0.000	0.000	0.000
152	B	152	ILE	0	-0.029	0.001	19.922	0.032	0.032	0.000	0.000	0.000	0.000
153	B	153	ASP	-1	-0.868	-0.927	20.629	-0.346	-0.346	0.000	0.000	0.000	0.000
154	B	154	TYR	0	0.008	-0.005	20.789	0.025	0.025	0.000	0.000	0.000	0.000
155	B	155	ASP	-1	-0.780	-0.868	21.635	-0.278	-0.278	0.000	0.000	0.000	0.000
156	B	156	CYS	0	-0.090	-0.019	24.390	0.031	0.031	0.000	0.000	0.000	0.000
157	B	157	VAL	0	-0.002	0.008	24.800	-0.029	-0.029	0.000	0.000	0.000	0.000
158	B	158	SER	0	-0.009	-0.021	25.447	0.032	0.032	0.000	0.000	0.000	0.000
159	B	159	PHE	0	0.041	0.015	26.750	-0.019	-0.019	0.000	0.000	0.000	0.000
160	B	160	CYS	0	0.014	0.010	27.175	0.006	0.006	0.000	0.000	0.000	0.000
161	B	161	TYR	0	-0.012	0.018	29.040	0.014	0.014	0.000	0.000	0.000	0.000
162	B	162	MET	0	0.045	0.035	30.949	-0.003	-0.003	0.000	0.000	0.000	0.000
163	B	163	HIS	0	0.011	0.021	31.968	0.005	0.005	0.000	0.000	0.000	0.000
164	B	164	HIS	1	0.772	0.870	33.789	0.155	0.155	0.000	0.000	0.000	0.000
165	B	165	MET	0	0.027	0.010	36.689	0.006	0.006	0.000	0.000	0.000	0.000
166	B	166	GLU	-1	-0.851	-0.917	35.109	-0.147	-0.147	0.000	0.000	0.000	0.000
167	B	167	LEU	0	-0.052	-0.024	35.900	0.010	0.010	0.000	0.000	0.000	0.000
168	B	168	PRO	0	0.050	0.013	37.506	-0.001	-0.001	0.000	0.000	0.000	0.000
169	B	169	THR	0	-0.051	-0.029	35.480	0.000	0.000	0.000	0.000	0.000	0.000
170	B	170	GLY	0	0.052	0.039	34.030	-0.001	-0.001	0.000	0.000	0.000	0.000
171	B	171	VAL	0	-0.046	-0.004	30.869	-0.012	-0.012	0.000	0.000	0.000	0.000
172	B	172	HIS	0	-0.009	0.004	30.434	0.007	0.007	0.000	0.000	0.000	0.000
173	B	173	ALA	0	0.048	0.013	32.814	-0.004	-0.004	0.000	0.000	0.000	0.000
174	B	174	GLY	0	0.036	0.006	34.378	0.002	0.002	0.000	0.000	0.000	0.000
175	B	175	THR	0	-0.045	-0.014	35.183	0.005	0.005	0.000	0.000	0.000	0.000
176	B	176	ASP	-1	-0.711	-0.837	33.661	-0.167	-0.167	0.000	0.000	0.000	0.000
177	B	177	LEU	0	-0.025	-0.019	32.017	0.006	0.006	0.000	0.000	0.000	0.000
178	B	178	GLU	-1	-0.955	-0.965	35.677	-0.134	-0.134	0.000	0.000	0.000	0.000
179	B	179	GLY	0	-0.005	-0.003	38.368	0.010	0.010	0.000	0.000	0.000	0.000
180	B	180	ASN	0	-0.003	-0.021	38.563	0.013	0.013	0.000	0.000	0.000	0.000
181	B	181	PHE	0	0.034	0.005	37.444	-0.011	-0.011	0.000	0.000	0.000	0.000
182	B	182	TYR	0	-0.047	-0.026	31.406	0.003	0.003	0.000	0.000	0.000	0.000
183	B	183	GLY	0	0.039	0.017	35.595	0.001	0.001	0.000	0.000	0.000	0.000
184	B	184	PRO	0	-0.051	-0.022	37.419	0.002	0.002	0.000	0.000	0.000	0.000
185	B	185	PHE	0	-0.028	-0.010	35.693	0.006	0.006	0.000	0.000	0.000	0.000
186	B	186	VAL	0	0.024	0.005	40.772	0.000	0.000	0.000	0.000	0.000	0.000
187	B	187	ASP	-1	-0.733	-0.839	42.293	-0.107	-0.107	0.000	0.000	0.000	0.000
188	B	188	ARG	1	0.883	0.939	43.565	0.077	0.077	0.000	0.000	0.000	0.000
189	B	189	GLN	0	0.001	0.000	45.082	-0.005	-0.005	0.000	0.000	0.000	0.000
190	B	190	THR	0	-0.023	-0.019	45.311	0.006	0.006	0.000	0.000	0.000	0.000
191	B	191	ALA	0	-0.006	-0.003	45.261	-0.002	-0.002	0.000	0.000	0.000	0.000
192	B	192	GLN	0	-0.019	0.000	41.511	0.001	0.001	0.000	0.000	0.000	0.000
193	B	193	ALA	0	0.029	-0.002	40.095	-0.003	-0.003	0.000	0.000	0.000	0.000
194	B	194	ALA	0	-0.020	0.000	35.341	0.000	0.000	0.000	0.000	0.000	0.000
195	B	195	GLY	0	0.024	0.013	37.105	0.006	0.006	0.000	0.000	0.000	0.000
196	B	196	THR	0	-0.015	-0.022	34.014	-0.005	-0.005	0.000	0.000	0.000	0.000
197	B	197	ASP	-1	-0.845	-0.904	28.963	-0.180	-0.180	0.000	0.000	0.000	0.000
198	B	198	THR	0	-0.021	-0.037	29.851	0.004	0.004	0.000	0.000	0.000	0.000
199	B	199	THR	0	-0.022	-0.013	23.655	-0.016	-0.016	0.000	0.000	0.000	0.000
200	B	200	ILE	0	-0.016	0.000	22.970	0.013	0.013	0.000	0.000	0.000	0.000
201	B	201	THR	0	0.032	-0.027	22.687	-0.021	-0.021	0.000	0.000	0.000	0.000
202	B	202	VAL	0	0.006	-0.002	21.492	-0.007	-0.007	0.000	0.000	0.000	0.000
203	B	203	ASN	0	-0.017	-0.025	19.013	-0.023	-0.023	0.000	0.000	0.000	0.000
204	B	204	VAL	0	0.023	0.029	17.666	-0.040	-0.040	0.000	0.000	0.000	0.000
205	B	205	LEU	0	-0.006	-0.005	17.688	-0.006	-0.006	0.000	0.000	0.000	0.000
206	B	206	ALA	0	0.010	0.008	15.830	-0.006	-0.006	0.000	0.000	0.000	0.000
207	B	207	TRP	0	0.003	-0.001	13.103	-0.041	-0.041	0.000	0.000	0.000	0.000
208	B	208	LEU	0	0.024	0.003	12.962	-0.025	-0.025	0.000	0.000	0.000	0.000
209	B	209	TYR	0	-0.020	-0.032	13.675	0.030	0.030	0.000	0.000	0.000	0.000
210	B	210	ALA	0	0.017	0.014	9.372	-0.014	-0.014	0.000	0.000	0.000	0.000
211	B	211	ALA	0	0.007	0.001	8.636	-0.104	-0.104	0.000	0.000	0.000	0.000
212	B	212	VAL	0	-0.023	-0.003	9.524	0.124	0.124	0.000	0.000	0.000	0.000
213	B	213	ILE	0	-0.064	-0.026	6.454	0.124	0.124	0.000	0.000	0.000	0.000
214	B	214	ASN	0	-0.097	-0.056	3.922	-1.090	-0.721	0.003	-0.078	-0.294	0.000
215	B	215	GLY	0	0.004	0.014	5.767	0.423	0.423	0.000	0.000	0.000	0.000
216	B	216	ASP	-1	-0.893	-0.951	8.321	0.214	0.214	0.000	0.000	0.000	0.000
217	B	217	ARG	1	0.957	0.949	10.985	-0.224	-0.224	0.000	0.000	0.000	0.000
218	B	218	TRP	0	-0.031	-0.010	14.226	-0.022	-0.022	0.000	0.000	0.000	0.000
219	B	219	PHE	0	0.029	0.014	13.601	-0.006	-0.006	0.000	0.000	0.000	0.000
220	B	220	LEU	0	-0.028	0.003	16.060	-0.018	-0.018	0.000	0.000	0.000	0.000
221	B	221	ASN	0	0.033	0.014	19.601	0.020	0.020	0.000	0.000	0.000	0.000
222	B	222	ARG	1	0.915	0.952	23.282	-0.085	-0.085	0.000	0.000	0.000	0.000
223	B	223	PHE	0	-0.042	-0.008	26.017	0.000	0.000	0.000	0.000	0.000	0.000
224	B	224	THR	0	0.028	-0.012	26.711	-0.006	-0.006	0.000	0.000	0.000	0.000
225	B	225	THR	0	-0.012	0.002	27.823	0.004	0.004	0.000	0.000	0.000	0.000
226	B	226	THR	0	0.015	0.010	29.965	-0.006	-0.006	0.000	0.000	0.000	0.000
227	B	227	LEU	0	0.105	0.037	29.802	-0.001	-0.001	0.000	0.000	0.000	0.000
228	B	228	ASN	0	-0.006	-0.007	31.572	-0.008	-0.008	0.000	0.000	0.000	0.000
229	B	229	ASP	-1	-0.861	-0.931	33.319	-0.034	-0.034	0.000	0.000	0.000	0.000
230	B	230	PHE	0	0.030	0.018	25.565	0.001	0.001	0.000	0.000	0.000	0.000
231	B	231	ASN	0	0.017	0.003	30.713	-0.009	-0.009	0.000	0.000	0.000	0.000
232	B	232	LEU	0	-0.033	-0.012	32.081	-0.001	-0.001	0.000	0.000	0.000	0.000
233	B	233	VAL	0	-0.027	-0.011	30.746	0.002	0.002	0.000	0.000	0.000	0.000
234	B	234	ALA	0	0.029	0.009	28.572	0.000	0.000	0.000	0.000	0.000	0.000
235	B	235	MET	0	0.021	0.018	30.323	-0.003	-0.003	0.000	0.000	0.000	0.000
236	B	236	LYS	1	0.873	0.923	33.376	0.041	0.041	0.000	0.000	0.000	0.000
237	B	237	TYR	0	-0.001	0.004	29.216	0.006	0.006	0.000	0.000	0.000	0.000
238	B	238	ASN	0	-0.034	-0.005	29.855	-0.007	-0.007	0.000	0.000	0.000	0.000
239	B	239	TYR	0	0.023	-0.003	23.564	-0.019	-0.019	0.000	0.000	0.000	0.000
240	B	240	GLU	-1	-0.874	-0.893	27.619	-0.132	-0.132	0.000	0.000	0.000	0.000
241	B	241	PRO	0	-0.009	0.010	28.757	0.001	0.001	0.000	0.000	0.000	0.000
242	B	242	LEU	0	-0.033	-0.009	24.618	-0.013	-0.013	0.000	0.000	0.000	0.000
243	B	243	THR	0	0.006	-0.024	28.404	0.012	0.012	0.000	0.000	0.000	0.000
244	B	244	GLN	0	0.014	-0.019	28.557	0.003	0.003	0.000	0.000	0.000	0.000
245	B	245	ASP	-1	-0.850	-0.921	28.814	-0.139	-0.139	0.000	0.000	0.000	0.000
246	B	246	HIS	0	0.011	0.006	24.922	-0.008	-0.008	0.000	0.000	0.000	0.000
247	B	247	VAL	0	-0.037	-0.018	23.912	-0.016	-0.016	0.000	0.000	0.000	0.000
248	B	248	ASP	-1	-0.838	-0.910	24.206	-0.136	-0.136	0.000	0.000	0.000	0.000
249	B	249	ILE	0	-0.060	-0.025	21.032	-0.017	-0.017	0.000	0.000	0.000	0.000
250	B	250	LEU	0	-0.017	-0.007	18.760	-0.036	-0.036	0.000	0.000	0.000	0.000
251	B	251	GLY	0	0.046	0.031	19.716	0.006	0.006	0.000	0.000	0.000	0.000
252	B	252	PRO	0	-0.033	-0.023	17.931	0.012	0.012	0.000	0.000	0.000	0.000
253	B	253	LEU	0	0.021	0.011	13.220	0.000	0.000	0.000	0.000	0.000	0.000
254	B	254	SER	0	-0.052	-0.031	16.028	0.029	0.029	0.000	0.000	0.000	0.000
255	B	255	ALA	0	0.001	-0.012	18.746	0.032	0.032	0.000	0.000	0.000	0.000
256	B	256	GLN	0	-0.043	-0.011	10.690	-0.006	-0.006	0.000	0.000	0.000	0.000
257	B	257	THR	0	-0.041	-0.040	12.665	0.050	0.050	0.000	0.000	0.000	0.000
258	B	258	GLY	0	-0.014	0.005	15.199	0.050	0.050	0.000	0.000	0.000	0.000
259	B	259	ILE	0	-0.028	-0.005	16.334	0.028	0.028	0.000	0.000	0.000	0.000
260	B	260	ALA	0	0.060	0.063	19.737	-0.032	-0.032	0.000	0.000	0.000	0.000
261	B	261	VAL	0	0.066	0.031	21.524	0.001	0.001	0.000	0.000	0.000	0.000
262	B	262	LEU	0	0.008	-0.003	22.887	-0.002	-0.002	0.000	0.000	0.000	0.000
263	B	263	ASP	-1	-0.821	-0.900	23.060	-0.015	-0.015	0.000	0.000	0.000	0.000
264	B	264	MET	0	-0.032	-0.003	16.308	0.017	0.017	0.000	0.000	0.000	0.000
265	B	265	CYS	0	-0.049	-0.028	21.456	-0.007	-0.007	0.000	0.000	0.000	0.000
266	B	266	ALA	0	0.006	0.005	24.380	0.004	0.004	0.000	0.000	0.000	0.000
267	B	267	SER	0	-0.024	-0.012	20.500	0.016	0.016	0.000	0.000	0.000	0.000
268	B	268	LEU	0	0.003	0.002	21.392	0.005	0.005	0.000	0.000	0.000	0.000
269	B	269	LYS	1	0.835	0.917	22.965	0.039	0.039	0.000	0.000	0.000	0.000
270	B	270	GLU	-1	-0.852	-0.919	24.629	0.020	0.020	0.000	0.000	0.000	0.000
271	B	271	LEU	0	-0.006	0.002	19.165	0.004	0.004	0.000	0.000	0.000	0.000
272	B	272	LEU	0	-0.056	-0.016	23.689	0.000	0.000	0.000	0.000	0.000	0.000
273	B	273	GLN	0	-0.058	-0.027	26.482	0.002	0.002	0.000	0.000	0.000	0.000
274	B	274	ASN	0	-0.057	-0.035	26.368	0.006	0.006	0.000	0.000	0.000	0.000
275	B	275	GLY	0	-0.020	-0.003	24.862	0.008	0.008	0.000	0.000	0.000	0.000
276	B	276	MET	0	-0.020	-0.015	16.988	0.012	0.012	0.000	0.000	0.000	0.000
277	B	277	ASN	0	-0.053	-0.026	21.243	0.031	0.031	0.000	0.000	0.000	0.000
278	B	278	GLY	0	0.018	0.012	21.981	0.017	0.017	0.000	0.000	0.000	0.000
279	B	279	ARG	1	0.861	0.946	17.402	-0.081	-0.081	0.000	0.000	0.000	0.000
280	B	280	THR	0	-0.007	-0.011	13.671	-0.021	-0.021	0.000	0.000	0.000	0.000
281	B	281	ILE	0	-0.017	-0.011	12.707	0.052	0.052	0.000	0.000	0.000	0.000
282	B	282	LEU	0	-0.017	-0.002	7.691	-0.080	-0.080	0.000	0.000	0.000	0.000
283	B	283	GLY	0	-0.034	-0.007	10.169	-0.093	-0.093	0.000	0.000	0.000	0.000
284	B	284	SER	0	-0.010	-0.030	11.937	0.001	0.001	0.000	0.000	0.000	0.000
285	B	285	ALA	0	0.020	0.004	15.282	0.038	0.038	0.000	0.000	0.000	0.000
286	B	286	LEU	0	-0.042	-0.013	18.289	0.026	0.026	0.000	0.000	0.000	0.000
287	B	287	LEU	0	0.006	-0.004	17.981	-0.023	-0.023	0.000	0.000	0.000	0.000
288	B	288	GLU	-1	-0.807	-0.854	15.253	-0.351	-0.351	0.000	0.000	0.000	0.000
289	B	289	ASP	-1	-0.718	-0.837	18.175	-0.264	-0.264	0.000	0.000	0.000	0.000
290	B	290	GLU	-1	-0.869	-0.927	18.503	-0.340	-0.340	0.000	0.000	0.000	0.000
291	B	291	PHE	0	-0.015	-0.023	12.372	-0.084	-0.084	0.000	0.000	0.000	0.000
292	B	292	THR	0	0.016	-0.003	16.328	0.044	0.044	0.000	0.000	0.000	0.000
293	B	293	PRO	0	0.056	-0.001	16.005	-0.073	-0.073	0.000	0.000	0.000	0.000
294	B	294	PHE	0	0.046	0.015	15.299	-0.071	-0.071	0.000	0.000	0.000	0.000
295	B	295	ASP	-1	-0.756	-0.815	14.424	-0.679	-0.679	0.000	0.000	0.000	0.000
296	B	296	VAL	0	-0.015	0.000	10.392	-0.198	-0.198	0.000	0.000	0.000	0.000
297	B	297	VAL	0	0.020	0.017	10.375	-0.199	-0.199	0.000	0.000	0.000	0.000
298	B	298	ARG	1	0.893	0.944	11.456	0.684	0.684	0.000	0.000	0.000	0.000
299	B	299	GLN	0	0.020	0.015	7.049	-0.421	-0.421	0.000	0.000	0.000	0.000
300	B	300	CYS	0	-0.065	-0.037	6.286	-0.610	-0.610	0.000	0.000	0.000	0.000
301	B	301	SER	0	-0.040	-0.028	7.118	0.082	0.082	0.000	0.000	0.000	0.000
302	B	302	GLY	0	-0.009	0.017	8.686	0.084	0.084	0.000	0.000	0.000	0.000
303	B	303	VAL	0	-0.038	-0.014	9.201	0.233	0.233	0.000	0.000	0.000	0.000
304	B	304	THR	0	-0.043	-0.027	12.743	-0.030	-0.030	0.000	0.000	0.000	0.000
305	B	305	PHE	0	-0.045	-0.033	14.875	0.040	0.040	0.000	0.000	0.000	0.000
306	B	306	GLN	-1	-0.884	-0.933	18.175	-0.312	-0.312	0.000	0.000	0.000	0.000
307	B	401	HOH	0	-0.005	-0.010	35.915	0.002	0.002	0.000	0.000	0.000	0.000
308	B	402	HOH	0	-0.003	-0.016	17.714	-0.021	-0.021	0.000	0.000	0.000	0.000
309	B	403	HOH	0	-0.025	-0.022	29.309	-0.002	-0.002	0.000	0.000	0.000	0.000
310	B	404	HOH	0	-0.006	-0.011	35.098	-0.003	-0.003	0.000	0.000	0.000	0.000
311	B	405	HOH	0	-0.025	-0.024	20.925	-0.008	-0.008	0.000	0.000	0.000	0.000
312	B	406	HOH	0	0.040	0.028	40.171	0.000	0.000	0.000	0.000	0.000	0.000
313	B	407	HOH	0	-0.021	-0.012	12.426	0.041	0.041	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(B:1:SER )