FMO DATABASE

FMODB ID: YQ8R2

Calculation Name: 6XOA-A-Xray170

Preferred Name:

Target Type:

Ligand Name: 1,2-ethanediol

ligand 3-letter code: EDO

PDB ID: 6XOA

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	319
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4300202.824575
FMO2-HF: Nuclear repulsion	4177471.723788
FMO2-HF: Total energy	-122731.100787
FMO2-MP2: Total energy	-123077.383036

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(A:1:SER )

Summations of interaction energy for fragment #1(A: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.
-7.142	-3.223	0.154	-2.188	-1.884	0.002

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.013 / q_NPA : 0.000

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	A	3	PHE	0	0.018	0.004	3.777	-3.746	-1.332	-0.009	-1.394	-1.010	0.008
4	A	4	ARG	1	0.943	0.964	6.551	1.594	1.594	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.926	0.968	9.889	0.505	0.505	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.042	-0.005	7.916	0.124	0.124	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.025	0.006	12.841	0.072	0.072	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.019	-0.014	15.265	-0.080	-0.080	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.014	-0.020	15.887	0.046	0.046	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.007	-0.023	18.663	0.020	0.020	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.023	0.021	22.025	0.035	0.035	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.910	0.943	21.991	0.362	0.362	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.040	0.023	24.839	0.020	0.020	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.804	-0.881	24.118	-0.276	-0.276	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.088	-0.030	28.183	0.019	0.019	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.024	-0.003	30.135	0.015	0.015	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.022	0.019	30.118	0.005	0.005	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.018	-0.003	33.025	0.008	0.008	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.006	0.001	36.645	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.007	-0.008	38.970	0.007	0.007	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.016	-0.002	41.711	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.048	-0.017	44.721	0.004	0.004	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.008	0.010	47.630	0.000	0.000	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.006	-0.014	48.628	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	THR	0	0.002	0.022	43.262	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.015	0.012	40.277	0.002	0.002	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.059	-0.017	38.130	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.043	-0.019	34.012	0.005	0.005	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.008	-0.004	36.243	0.004	0.004	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.013	-0.004	31.083	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.041	-0.027	34.579	0.008	0.008	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.006	-0.010	31.828	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.852	-0.929	35.786	-0.133	-0.133	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.871	-0.935	38.409	-0.106	-0.106	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.048	-0.026	39.608	0.007	0.007	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.005	-0.002	38.654	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.022	0.014	36.287	0.009	0.009	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.026	0.010	37.127	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.043	0.021	37.091	0.005	0.005	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.839	0.896	39.703	0.107	0.107	0.000	0.000	0.000	0.000
41	A	41	HIS	0	0.008	0.000	40.220	0.000	0.000	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.025	-0.015	42.546	0.004	0.004	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.036	-0.028	44.386	0.004	0.004	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.075	-0.020	47.333	0.005	0.005	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.008	-0.001	48.551	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.017	-0.021	48.842	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.918	-0.956	50.489	-0.062	-0.062	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.814	-0.904	51.270	-0.071	-0.071	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.057	-0.029	45.199	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.056	0.048	49.109	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.067	-0.030	51.558	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.014	0.049	48.436	0.002	0.002	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.036	0.010	51.250	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.033	-0.034	45.687	0.001	0.001	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.910	-0.952	50.389	-0.082	-0.082	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.899	-0.958	52.519	-0.061	-0.061	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.037	-0.020	50.970	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.011	-0.011	48.341	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.000	0.002	51.768	0.001	0.001	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.858	0.943	55.061	0.062	0.062	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.892	0.975	50.836	0.077	0.077	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.005	-0.018	53.807	0.001	0.001	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.012	-0.017	51.151	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.045	0.022	50.673	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.059	-0.015	51.880	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	PHE	0	-0.005	0.001	46.242	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.019	0.021	45.744	0.002	0.002	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.031	0.013	41.172	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.032	-0.007	41.446	0.007	0.007	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.051	0.028	37.998	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.007	0.003	37.229	0.003	0.003	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.009	-0.009	38.013	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.002	0.008	41.243	0.007	0.007	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.024	-0.015	42.571	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.024	-0.015	40.138	0.002	0.002	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.964	0.987	44.663	0.073	0.073	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.027	0.018	45.841	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.057	-0.036	48.130	0.005	0.005	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.001	-0.006	48.913	0.004	0.004	0.000	0.000	0.000	0.000
80	A	80	HIS	1	0.905	0.976	47.250	0.076	0.076	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.050	-0.020	46.163	0.003	0.003	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.043	0.027	45.151	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.017	0.018	40.157	0.003	0.003	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.017	0.002	40.745	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.018	-0.019	40.170	0.006	0.006	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.010	0.007	37.346	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.063	-0.025	40.582	0.007	0.007	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.939	0.970	40.884	0.111	0.111	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.014	-0.021	42.455	0.008	0.008	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.922	0.973	43.171	0.089	0.089	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.009	-0.015	42.100	0.004	0.004	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.892	-0.961	45.304	-0.087	-0.087	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.022	0.000	41.851	0.003	0.003	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.005	-0.006	40.357	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.020	-0.035	33.911	0.005	0.005	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.007	0.018	36.473	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.881	0.939	31.324	0.163	0.163	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.039	0.017	31.381	-0.016	-0.016	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.048	-0.012	27.764	0.001	0.001	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.941	0.965	27.751	0.203	0.203	0.000	0.000	0.000	0.000
101	A	101	TYR	0	0.001	0.016	27.976	-0.023	-0.023	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.947	0.948	28.288	0.214	0.214	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.006	0.013	29.650	-0.015	-0.015	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.005	-0.003	26.593	0.006	0.006	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.838	0.907	30.053	0.160	0.160	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.046	-0.010	25.061	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.046	0.005	26.836	0.023	0.023	0.000	0.000	0.000	0.000
108	A	108	PRO	0	-0.016	-0.016	26.415	-0.022	-0.022	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.059	0.022	23.972	0.004	0.004	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.004	0.011	21.565	-0.020	-0.020	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.055	-0.030	17.386	0.032	0.032	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.005	-0.007	20.574	0.010	0.010	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.002	-0.027	18.526	-0.030	-0.030	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.018	0.014	20.906	0.042	0.042	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.016	0.003	23.443	-0.019	-0.019	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.047	0.040	25.491	0.026	0.026	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.033	0.002	27.777	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.002	-0.034	30.350	0.011	0.011	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.013	-0.013	34.072	0.004	0.004	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.016	0.009	34.858	0.004	0.004	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.050	-0.013	32.175	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.013	-0.013	26.697	0.000	0.000	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.064	-0.027	27.827	0.008	0.008	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.026	-0.004	23.709	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.019	-0.006	19.197	0.013	0.013	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.003	0.007	19.192	-0.031	-0.031	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.056	0.060	15.884	0.025	0.025	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.001	0.012	19.194	0.032	0.032	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.035	0.013	21.035	-0.022	-0.022	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.073	-0.004	22.630	0.027	0.027	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.755	0.858	22.946	0.256	0.256	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.053	0.024	26.373	0.008	0.008	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.042	0.018	29.375	0.001	0.001	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.022	-0.022	30.922	0.008	0.008	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.032	-0.038	30.561	0.005	0.005	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.033	0.016	26.429	-0.016	-0.016	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.970	0.982	25.343	0.238	0.238	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.033	0.030	25.361	-0.025	-0.025	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.027	-0.016	26.314	0.021	0.021	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.016	-0.008	28.011	-0.010	-0.010	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.078	0.050	31.178	0.012	0.012	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.027	0.009	34.185	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.022	0.014	37.075	0.001	0.001	0.000	0.000	0.000	0.000
144	A	144	SER	0	0.024	-0.006	32.140	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	145	SER	0	0.007	0.009	33.294	-0.013	-0.013	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.013	0.002	34.702	0.004	0.004	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.059	-0.020	29.318	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.001	-0.012	27.695	0.004	0.004	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.018	-0.021	25.344	-0.020	-0.020	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.028	-0.037	21.304	0.019	0.019	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.033	0.016	19.977	-0.076	-0.076	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.045	-0.021	19.153	0.041	0.041	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.886	-0.933	19.113	-0.397	-0.397	0.000	0.000	0.000	0.000
154	A	154	TYR	0	-0.020	-0.016	18.904	0.036	0.036	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.916	-0.964	20.522	-0.265	-0.265	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.074	-0.018	23.558	0.028	0.028	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.016	-0.017	23.772	-0.030	-0.030	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.010	-0.006	24.517	0.035	0.035	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.014	-0.005	25.661	-0.021	-0.021	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.048	0.029	25.818	0.004	0.004	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.037	0.027	27.849	0.010	0.010	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.014	0.030	29.636	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.021	0.013	31.243	0.002	0.002	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.003	-0.004	33.024	0.016	0.016	0.000	0.000	0.000	0.000
165	A	165	MET	0	0.002	-0.004	35.942	0.010	0.010	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.897	-0.954	34.228	-0.157	-0.157	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.039	-0.009	35.104	0.011	0.011	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.031	-0.003	37.164	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.056	-0.025	33.522	0.005	0.005	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.032	0.029	33.577	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.049	-0.012	30.105	-0.010	-0.010	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.007	-0.004	30.184	0.001	0.001	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.023	0.006	32.039	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.033	-0.006	33.347	0.004	0.004	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.019	-0.005	34.184	0.004	0.004	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.720	-0.857	32.214	-0.175	-0.175	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.034	-0.029	31.052	0.008	0.008	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.963	-0.967	34.398	-0.135	-0.135	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.018	-0.008	36.800	0.010	0.010	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.013	-0.019	37.252	0.012	0.012	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.044	0.004	36.091	-0.011	-0.011	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.069	-0.048	30.069	0.002	0.002	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.054	0.016	34.415	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.054	-0.024	36.376	0.003	0.003	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.023	0.000	35.164	0.007	0.007	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.009	0.003	40.154	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.722	-0.833	41.623	-0.109	-0.109	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.864	0.913	43.062	0.081	0.081	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.038	-0.011	44.622	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	190	THR	0	0.010	-0.007	45.995	0.007	0.007	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.011	-0.001	45.552	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.012	0.001	41.524	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.018	-0.004	39.723	0.000	0.000	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.014	0.017	34.641	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.006	0.010	36.279	0.006	0.006	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.002	-0.014	34.920	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.842	-0.922	28.651	-0.199	-0.199	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.006	0.003	29.052	0.005	0.005	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.004	-0.001	23.043	-0.018	-0.018	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.005	0.015	21.996	0.013	0.013	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.002	-0.042	21.616	-0.025	-0.025	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.023	0.003	19.869	-0.014	-0.014	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.023	0.008	17.801	-0.031	-0.031	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.007	0.028	16.505	-0.055	-0.055	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.014	-0.006	16.384	-0.018	-0.018	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.035	0.023	14.413	-0.012	-0.012	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.036	-0.009	12.179	-0.058	-0.058	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.002	-0.006	11.791	-0.041	-0.041	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.018	-0.023	12.057	0.024	0.024	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.037	0.019	8.091	-0.006	-0.006	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.008	-0.004	7.283	-0.167	-0.167	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.006	0.006	8.962	0.141	0.141	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.057	-0.022	4.910	0.203	0.203	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.048	-0.025	3.149	-2.134	-0.693	0.163	-0.773	-0.832	-0.006
215	A	215	GLY	0	-0.004	0.010	5.328	0.459	0.464	0.000	-0.003	-0.001	0.000
216	A	216	ASP	-1	-0.916	-0.951	7.852	0.075	0.075	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.918	0.920	9.854	-0.257	-0.257	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.058	-0.023	13.964	0.000	0.000	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.038	0.022	13.065	0.004	0.004	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.004	0.043	15.190	-0.019	-0.019	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.009	-0.005	19.022	0.015	0.015	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.956	0.975	22.565	-0.029	-0.029	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.069	-0.022	25.058	0.002	0.002	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.103	0.049	25.088	-0.007	-0.007	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.039	-0.033	26.140	0.003	0.003	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.018	0.019	28.144	-0.006	-0.006	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.097	0.027	27.585	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.013	-0.004	29.983	-0.008	-0.008	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.921	-0.964	31.653	-0.053	-0.053	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.015	0.016	24.319	0.001	0.001	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.040	0.014	29.195	-0.013	-0.013	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.010	0.004	30.707	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.033	-0.011	28.610	0.002	0.002	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.007	-0.003	27.555	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.027	0.009	28.913	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.906	0.965	32.240	0.064	0.064	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.040	-0.025	28.429	0.008	0.008	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.021	-0.003	28.902	-0.007	-0.007	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.010	-0.012	21.993	-0.012	-0.012	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.921	-0.960	26.863	-0.187	-0.187	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.029	0.011	27.452	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	242	LEU	0	0.018	0.017	23.077	-0.011	-0.011	0.000	0.000	0.000	0.000
243	A	243	THR	0	-0.003	-0.018	26.964	0.017	0.017	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.049	0.003	26.718	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.900	-0.943	26.416	-0.198	-0.198	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.057	0.023	23.241	-0.010	-0.010	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.047	-0.031	22.130	-0.018	-0.018	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.945	-0.975	22.231	-0.172	-0.172	0.000	0.000	0.000	0.000
249	A	249	ILE	0	0.040	0.029	19.437	-0.019	-0.019	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.087	-0.049	16.902	-0.039	-0.039	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.035	0.027	17.826	0.007	0.007	0.000	0.000	0.000	0.000
252	A	252	PRO	0	0.008	-0.011	15.658	0.019	0.019	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.015	0.010	11.487	0.005	0.005	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.069	-0.055	14.155	0.042	0.042	0.000	0.000	0.000	0.000
255	A	255	ALA	0	0.010	-0.001	16.874	0.039	0.039	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.055	-0.021	8.434	-0.020	-0.020	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.059	-0.046	10.985	0.074	0.074	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.003	0.015	13.438	0.047	0.047	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.020	0.006	14.850	0.012	0.012	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.077	0.072	17.988	-0.037	-0.037	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.059	0.022	19.826	-0.005	-0.005	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.025	-0.027	21.109	-0.005	-0.005	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.838	-0.925	21.136	-0.030	-0.030	0.000	0.000	0.000	0.000
264	A	264	MET	0	0.001	0.012	14.927	0.014	0.014	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.062	-0.023	19.838	-0.010	-0.010	0.000	0.000	0.000	0.000
266	A	266	ALA	0	-0.006	-0.002	22.873	0.004	0.004	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.032	-0.028	19.414	0.003	0.003	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.030	0.003	20.209	0.001	0.001	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.885	0.943	21.723	0.065	0.065	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.933	-0.967	23.912	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.010	-0.011	18.523	0.005	0.005	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.044	-0.016	23.208	0.003	0.003	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.083	-0.034	25.804	0.009	0.009	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.012	0.002	25.939	0.006	0.006	0.000	0.000	0.000	0.000
275	A	275	GLY	0	-0.004	0.010	25.010	0.007	0.007	0.000	0.000	0.000	0.000
276	A	276	MET	0	0.004	-0.003	18.021	0.011	0.011	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.064	-0.037	21.386	0.022	0.022	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.029	0.022	22.637	0.015	0.015	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.899	0.964	17.528	-0.047	-0.047	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.021	-0.012	14.721	-0.021	-0.021	0.000	0.000	0.000	0.000
281	A	281	ILE	0	0.027	0.009	12.743	0.046	0.046	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.019	0.015	7.330	-0.077	-0.077	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.018	-0.003	10.788	-0.079	-0.079	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.009	0.005	13.108	0.031	0.031	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.029	0.003	16.251	0.028	0.028	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.020	-0.012	18.870	0.025	0.025	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.008	-0.017	18.125	-0.032	-0.032	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.861	-0.928	15.277	-0.432	-0.432	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.754	-0.862	17.454	-0.313	-0.313	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.890	-0.951	17.893	-0.361	-0.361	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.025	-0.015	12.391	-0.080	-0.080	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.002	-0.003	15.472	0.049	0.049	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.063	0.006	14.627	-0.101	-0.101	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.000	0.015	13.715	-0.082	-0.082	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.792	-0.892	12.794	-0.822	-0.822	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.030	-0.014	9.278	-0.274	-0.274	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.034	0.006	8.751	-0.297	-0.297	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.898	0.970	9.366	0.834	0.834	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.033	-0.035	5.793	-0.462	-0.462	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.034	-0.008	4.346	-1.717	-1.658	0.000	-0.018	-0.041	0.000
301	A	301	SER	0	-0.027	-0.002	5.805	0.680	0.680	0.000	0.000	0.000	0.000
302	A	302	GLY	0	0.021	0.014	7.605	-0.010	-0.010	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.023	-0.026	8.584	-0.082	-0.082	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.015	-0.001	12.295	0.040	0.040	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.069	-0.033	15.092	0.007	0.007	0.000	0.000	0.000	0.000
306	A	306	GLN	-1	-0.924	-0.954	17.907	0.006	0.006	0.000	0.000	0.000	0.000
307	A	503	HOH	0	0.002	0.018	28.615	0.005	0.005	0.000	0.000	0.000	0.000
308	A	504	HOH	0	-0.009	-0.022	28.586	0.000	0.000	0.000	0.000	0.000	0.000
309	A	505	HOH	0	-0.007	-0.033	16.051	-0.019	-0.019	0.000	0.000	0.000	0.000
310	A	506	HOH	0	0.000	-0.021	43.312	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	507	HOH	0	-0.016	-0.021	41.521	0.000	0.000	0.000	0.000	0.000	0.000
312	A	508	HOH	0	0.002	0.006	37.262	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	509	HOH	0	-0.060	-0.042	20.809	0.006	0.006	0.000	0.000	0.000	0.000
314	A	510	HOH	0	0.009	0.007	33.072	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	512	HOH	0	-0.018	-0.007	40.726	0.001	0.001	0.000	0.000	0.000	0.000
316	A	513	HOH	0	0.039	0.026	41.347	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	514	HOH	0	0.008	0.011	24.591	-0.007	-0.007	0.000	0.000	0.000	0.000
318	A	516	HOH	0	-0.005	-0.002	12.081	-0.046	-0.046	0.000	0.000	0.000	0.000
319	A	519	HOH	0	0.023	0.010	19.499	0.017	0.017	0.000	0.000	0.000	0.000

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