FMO DATABASE

FMODB ID: Q861Y

Calculation Name: 6XOA-D-Xray89

Preferred Name:

Target Type:

Ligand Name: 1,2-ethanediol

ligand 3-letter code: EDO

PDB ID: 6XOA

Chain ID: D

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	311
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4293596.649871
FMO2-HF: Nuclear repulsion	4171472.445515
FMO2-HF: Total energy	-122124.204355
FMO2-MP2: Total energy	-122468.957293

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(D:1:SER )

Summations of interaction energy for fragment #1(D: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.
-17.64	-25.251	21.3	-8.279	-5.411	-0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.001 / q_NPA : 0.040

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	D	3	PHE	0	0.010	-0.003	3.790	-2.546	-0.514	-0.011	-1.173	-0.849	0.006
4	D	4	ARG	1	0.945	0.959	6.595	1.251	1.251	0.000	0.000	0.000	0.000
5	D	5	LYS	1	0.889	0.948	9.856	0.393	0.393	0.000	0.000	0.000	0.000
6	D	6	MET	0	-0.004	0.008	8.577	0.044	0.044	0.000	0.000	0.000	0.000
7	D	7	ALA	0	0.002	0.006	13.370	0.061	0.061	0.000	0.000	0.000	0.000
8	D	8	PHE	0	-0.020	-0.023	15.447	-0.052	-0.052	0.000	0.000	0.000	0.000
9	D	9	PRO	0	0.016	0.000	16.392	0.005	0.005	0.000	0.000	0.000	0.000
10	D	10	SER	0	0.011	-0.022	18.740	0.015	0.015	0.000	0.000	0.000	0.000
11	D	11	GLY	0	0.038	0.032	22.009	0.020	0.020	0.000	0.000	0.000	0.000
12	D	12	LYS	1	0.819	0.901	23.232	0.157	0.157	0.000	0.000	0.000	0.000
13	D	13	VAL	0	0.016	0.006	25.201	0.013	0.013	0.000	0.000	0.000	0.000
14	D	14	GLU	-1	-0.827	-0.902	23.818	-0.179	-0.179	0.000	0.000	0.000	0.000
15	D	15	GLY	0	-0.109	-0.043	28.071	0.011	0.011	0.000	0.000	0.000	0.000
16	D	16	CYS	0	0.006	0.004	30.240	0.011	0.011	0.000	0.000	0.000	0.000
17	D	17	MET	0	-0.033	0.009	30.134	0.004	0.004	0.000	0.000	0.000	0.000
18	D	18	VAL	0	-0.014	-0.004	33.008	0.003	0.003	0.000	0.000	0.000	0.000
19	D	19	GLN	0	0.021	0.004	36.635	-0.004	-0.004	0.000	0.000	0.000	0.000
20	D	20	VAL	0	-0.038	-0.018	38.988	0.005	0.005	0.000	0.000	0.000	0.000
21	D	21	THR	0	0.037	0.007	41.832	-0.002	-0.002	0.000	0.000	0.000	0.000
22	D	22	CYS	0	-0.071	-0.019	44.870	0.003	0.003	0.000	0.000	0.000	0.000
23	D	23	GLY	0	0.026	0.021	47.860	0.000	0.000	0.000	0.000	0.000	0.000
24	D	24	THR	0	0.018	0.000	48.723	0.000	0.000	0.000	0.000	0.000	0.000
25	D	25	THR	0	-0.046	-0.001	43.694	-0.002	-0.002	0.000	0.000	0.000	0.000
26	D	26	THR	0	0.001	-0.004	41.208	0.002	0.002	0.000	0.000	0.000	0.000
27	D	27	LEU	0	-0.041	-0.016	38.569	-0.002	-0.002	0.000	0.000	0.000	0.000
28	D	28	ASN	0	-0.025	-0.017	34.556	0.000	0.000	0.000	0.000	0.000	0.000
29	D	29	GLY	0	-0.001	-0.012	36.537	0.003	0.003	0.000	0.000	0.000	0.000
30	D	30	LEU	0	-0.008	-0.001	31.589	-0.005	-0.005	0.000	0.000	0.000	0.000
31	D	31	TRP	0	-0.025	-0.026	34.956	0.004	0.004	0.000	0.000	0.000	0.000
32	D	32	LEU	0	0.008	0.008	32.225	-0.005	-0.005	0.000	0.000	0.000	0.000
33	D	33	ASP	-1	-0.787	-0.879	36.289	-0.062	-0.062	0.000	0.000	0.000	0.000
34	D	34	ASP	-1	-0.829	-0.900	38.931	-0.052	-0.052	0.000	0.000	0.000	0.000
35	D	35	VAL	0	-0.018	-0.012	40.473	0.003	0.003	0.000	0.000	0.000	0.000
36	D	36	VAL	0	-0.014	-0.007	38.736	-0.004	-0.004	0.000	0.000	0.000	0.000
37	D	37	TYR	0	0.018	0.009	37.062	0.005	0.005	0.000	0.000	0.000	0.000
38	D	38	CYS	0	0.027	0.012	37.700	-0.004	-0.004	0.000	0.000	0.000	0.000
39	D	39	PRO	0	0.032	0.021	37.590	0.004	0.004	0.000	0.000	0.000	0.000
40	D	40	ARG	1	0.823	0.888	40.265	0.056	0.056	0.000	0.000	0.000	0.000
41	D	41	HIS	0	-0.004	-0.006	39.250	0.004	0.004	0.000	0.000	0.000	0.000
42	D	42	VAL	0	0.021	0.010	42.900	0.001	0.001	0.000	0.000	0.000	0.000
43	D	43	ILE	0	-0.066	-0.036	44.621	0.002	0.002	0.000	0.000	0.000	0.000
44	D	44	CYS	0	-0.033	-0.006	47.271	0.003	0.003	0.000	0.000	0.000	0.000
45	D	45	THR	0	-0.016	-0.042	48.353	-0.001	-0.001	0.000	0.000	0.000	0.000
46	D	46	SER	0	0.000	-0.009	48.552	-0.002	-0.002	0.000	0.000	0.000	0.000
47	D	47	GLU	-1	-0.901	-0.961	49.665	-0.038	-0.038	0.000	0.000	0.000	0.000
48	D	48	ASP	-1	-0.848	-0.882	50.687	-0.042	-0.042	0.000	0.000	0.000	0.000
49	D	49	MET	0	-0.031	-0.022	44.031	0.000	0.000	0.000	0.000	0.000	0.000
50	D	50	LEU	0	0.008	0.024	47.633	-0.001	-0.001	0.000	0.000	0.000	0.000
51	D	51	ASN	0	-0.020	-0.026	49.591	-0.002	-0.002	0.000	0.000	0.000	0.000
52	D	52	PRO	0	0.019	0.038	48.324	0.002	0.002	0.000	0.000	0.000	0.000
53	D	53	ASN	0	0.039	0.015	50.946	-0.001	-0.001	0.000	0.000	0.000	0.000
54	D	54	TYR	0	0.022	-0.030	45.499	0.001	0.001	0.000	0.000	0.000	0.000
55	D	55	GLU	-1	-0.919	-0.958	50.735	-0.040	-0.040	0.000	0.000	0.000	0.000
56	D	56	ASP	-1	-0.854	-0.905	53.079	-0.033	-0.033	0.000	0.000	0.000	0.000
57	D	57	LEU	0	0.017	-0.002	52.318	0.001	0.001	0.000	0.000	0.000	0.000
58	D	58	LEU	0	-0.052	-0.031	49.430	0.000	0.000	0.000	0.000	0.000	0.000
59	D	59	ILE	0	-0.019	0.001	52.819	0.000	0.000	0.000	0.000	0.000	0.000
60	D	60	ARG	1	0.812	0.892	56.215	0.034	0.034	0.000	0.000	0.000	0.000
61	D	61	LYS	1	0.850	0.952	50.789	0.045	0.045	0.000	0.000	0.000	0.000
62	D	62	SER	0	-0.002	-0.024	54.613	0.001	0.001	0.000	0.000	0.000	0.000
63	D	63	ASN	0	0.033	0.003	51.575	-0.002	-0.002	0.000	0.000	0.000	0.000
64	D	64	HIS	0	0.056	0.022	51.098	-0.002	-0.002	0.000	0.000	0.000	0.000
65	D	65	ASN	0	-0.033	0.007	52.112	0.000	0.000	0.000	0.000	0.000	0.000
66	D	66	PHE	0	0.006	0.011	46.482	-0.002	-0.002	0.000	0.000	0.000	0.000
67	D	67	LEU	0	-0.008	-0.001	46.853	0.001	0.001	0.000	0.000	0.000	0.000
68	D	68	VAL	0	0.049	0.016	41.263	-0.003	-0.003	0.000	0.000	0.000	0.000
69	D	69	GLN	0	-0.012	-0.006	41.176	0.001	0.001	0.000	0.000	0.000	0.000
70	D	70	ALA	0	0.058	0.038	37.741	-0.005	-0.005	0.000	0.000	0.000	0.000
71	D	71	GLY	0	0.034	0.015	36.741	0.001	0.001	0.000	0.000	0.000	0.000
72	D	72	ASN	0	-0.029	-0.028	37.529	0.000	0.000	0.000	0.000	0.000	0.000
73	D	73	VAL	0	-0.026	0.006	40.404	0.004	0.004	0.000	0.000	0.000	0.000
74	D	74	GLN	0	0.005	-0.004	42.507	0.000	0.000	0.000	0.000	0.000	0.000
75	D	75	LEU	0	0.015	0.018	40.164	0.001	0.001	0.000	0.000	0.000	0.000
76	D	76	ARG	1	0.901	0.950	44.760	0.045	0.045	0.000	0.000	0.000	0.000
77	D	77	VAL	0	0.017	0.017	46.077	0.000	0.000	0.000	0.000	0.000	0.000
78	D	78	ILE	0	-0.033	-0.027	48.373	0.002	0.002	0.000	0.000	0.000	0.000
79	D	79	GLY	0	0.001	-0.012	49.389	0.002	0.002	0.000	0.000	0.000	0.000
80	D	80	HIS	1	0.866	0.942	47.889	0.040	0.040	0.000	0.000	0.000	0.000
81	D	81	SER	0	-0.017	0.006	47.391	0.002	0.002	0.000	0.000	0.000	0.000
82	D	82	MET	0	0.018	0.008	46.065	-0.002	-0.002	0.000	0.000	0.000	0.000
83	D	83	GLN	0	0.037	0.037	41.060	0.003	0.003	0.000	0.000	0.000	0.000
84	D	84	ASN	0	-0.010	0.000	41.850	-0.001	-0.001	0.000	0.000	0.000	0.000
85	D	85	CYS	0	-0.002	-0.001	40.715	0.002	0.002	0.000	0.000	0.000	0.000
86	D	86	VAL	0	-0.007	-0.005	37.981	-0.003	-0.003	0.000	0.000	0.000	0.000
87	D	87	LEU	0	-0.046	-0.030	41.381	0.004	0.004	0.000	0.000	0.000	0.000
88	D	88	LYS	1	0.909	0.958	41.888	0.051	0.051	0.000	0.000	0.000	0.000
89	D	89	LEU	0	-0.015	-0.019	43.124	0.004	0.004	0.000	0.000	0.000	0.000
90	D	90	LYS	1	0.828	0.915	43.806	0.046	0.046	0.000	0.000	0.000	0.000
91	D	91	VAL	0	0.002	-0.006	42.239	0.002	0.002	0.000	0.000	0.000	0.000
92	D	92	ASP	-1	-0.858	-0.947	45.585	-0.047	-0.047	0.000	0.000	0.000	0.000
93	D	93	THR	0	-0.034	-0.006	42.028	0.002	0.002	0.000	0.000	0.000	0.000
94	D	94	ALA	0	0.003	-0.007	40.689	-0.003	-0.003	0.000	0.000	0.000	0.000
95	D	95	ASN	0	-0.018	-0.022	33.951	0.002	0.002	0.000	0.000	0.000	0.000
96	D	96	PRO	0	0.003	0.008	36.512	-0.001	-0.001	0.000	0.000	0.000	0.000
97	D	97	LYS	1	0.878	0.943	31.211	0.097	0.097	0.000	0.000	0.000	0.000
98	D	98	THR	0	0.013	0.007	31.663	-0.008	-0.008	0.000	0.000	0.000	0.000
99	D	99	PRO	0	-0.025	-0.003	28.464	0.003	0.003	0.000	0.000	0.000	0.000
100	D	100	LYS	1	0.889	0.911	28.788	0.078	0.078	0.000	0.000	0.000	0.000
101	D	101	TYR	0	-0.066	-0.024	29.040	-0.011	-0.011	0.000	0.000	0.000	0.000
102	D	102	LYS	1	0.923	0.945	28.705	0.096	0.096	0.000	0.000	0.000	0.000
103	D	103	PHE	0	-0.005	0.006	30.535	-0.009	-0.009	0.000	0.000	0.000	0.000
104	D	104	VAL	0	0.002	-0.002	27.673	0.005	0.005	0.000	0.000	0.000	0.000
105	D	105	ARG	1	0.825	0.887	31.149	0.076	0.076	0.000	0.000	0.000	0.000
106	D	106	ILE	0	-0.043	-0.012	25.657	0.002	0.002	0.000	0.000	0.000	0.000
107	D	107	GLN	0	0.063	0.013	27.646	0.005	0.005	0.000	0.000	0.000	0.000
108	D	108	PRO	0	-0.002	-0.008	27.000	-0.012	-0.012	0.000	0.000	0.000	0.000
109	D	109	GLY	0	0.027	0.017	24.102	0.005	0.005	0.000	0.000	0.000	0.000
110	D	110	GLN	0	-0.035	-0.013	22.200	-0.027	-0.027	0.000	0.000	0.000	0.000
111	D	111	THR	0	-0.039	-0.046	17.933	0.016	0.016	0.000	0.000	0.000	0.000
112	D	112	PHE	0	-0.005	0.004	21.057	0.013	0.013	0.000	0.000	0.000	0.000
113	D	113	SER	0	0.021	0.016	19.293	-0.024	-0.024	0.000	0.000	0.000	0.000
114	D	114	VAL	0	0.007	0.001	21.483	0.028	0.028	0.000	0.000	0.000	0.000
115	D	115	LEU	0	0.015	0.005	23.660	-0.017	-0.017	0.000	0.000	0.000	0.000
116	D	116	ALA	0	0.020	0.020	25.772	0.017	0.017	0.000	0.000	0.000	0.000
117	D	117	CYS	0	-0.052	-0.012	28.086	-0.004	-0.004	0.000	0.000	0.000	0.000
118	D	118	TYR	0	0.053	0.014	30.169	0.007	0.007	0.000	0.000	0.000	0.000
119	D	119	ASN	0	-0.002	0.004	34.136	0.000	0.000	0.000	0.000	0.000	0.000
120	D	120	GLY	0	0.013	0.010	35.129	0.003	0.003	0.000	0.000	0.000	0.000
121	D	121	SER	0	-0.030	-0.003	31.478	-0.002	-0.002	0.000	0.000	0.000	0.000
122	D	122	PRO	0	-0.026	-0.032	27.452	-0.002	-0.002	0.000	0.000	0.000	0.000
123	D	123	SER	0	-0.057	-0.023	27.803	0.000	0.000	0.000	0.000	0.000	0.000
124	D	124	GLY	0	0.026	0.006	23.791	-0.008	-0.008	0.000	0.000	0.000	0.000
125	D	125	VAL	0	-0.022	-0.010	19.414	0.011	0.011	0.000	0.000	0.000	0.000
126	D	126	TYR	0	0.005	0.009	19.424	-0.025	-0.025	0.000	0.000	0.000	0.000
127	D	127	GLN	0	0.033	0.027	16.588	0.029	0.029	0.000	0.000	0.000	0.000
128	D	128	CYS	0	-0.016	-0.004	19.310	0.006	0.006	0.000	0.000	0.000	0.000
129	D	129	ALA	0	0.013	0.006	20.967	0.000	0.000	0.000	0.000	0.000	0.000
130	D	130	MET	0	-0.073	-0.004	22.772	0.014	0.014	0.000	0.000	0.000	0.000
131	D	131	ARG	1	0.705	0.793	22.940	0.148	0.148	0.000	0.000	0.000	0.000
132	D	132	PRO	0	0.062	0.029	26.625	0.006	0.006	0.000	0.000	0.000	0.000
133	D	133	ASN	0	-0.066	-0.011	29.693	0.000	0.000	0.000	0.000	0.000	0.000
134	D	134	PHE	0	-0.019	-0.026	31.137	0.004	0.004	0.000	0.000	0.000	0.000
135	D	135	THR	0	-0.023	-0.009	30.571	0.001	0.001	0.000	0.000	0.000	0.000
136	D	136	ILE	0	0.026	0.017	26.446	-0.007	-0.007	0.000	0.000	0.000	0.000
137	D	137	LYS	1	0.879	0.927	24.881	0.135	0.135	0.000	0.000	0.000	0.000
138	D	138	GLY	0	0.014	0.024	24.978	-0.018	-0.018	0.000	0.000	0.000	0.000
139	D	139	SER	0	-0.025	-0.024	26.310	0.008	0.008	0.000	0.000	0.000	0.000
140	D	140	PHE	0	-0.058	-0.033	28.108	-0.007	-0.007	0.000	0.000	0.000	0.000
141	D	141	LEU	0	0.083	0.050	31.319	0.007	0.007	0.000	0.000	0.000	0.000
142	D	142	ASN	0	0.012	0.000	34.250	-0.002	-0.002	0.000	0.000	0.000	0.000
143	D	143	GLY	0	0.050	0.026	36.910	-0.001	-0.001	0.000	0.000	0.000	0.000
144	D	144	SER	0	-0.010	-0.001	32.327	-0.002	-0.002	0.000	0.000	0.000	0.000
145	D	145	SER	0	-0.045	-0.021	33.653	-0.004	-0.004	0.000	0.000	0.000	0.000
146	D	146	GLY	0	0.044	0.005	35.166	0.003	0.003	0.000	0.000	0.000	0.000
147	D	147	SER	0	-0.043	-0.007	29.596	-0.004	-0.004	0.000	0.000	0.000	0.000
148	D	148	VAL	0	0.007	0.009	28.345	0.003	0.003	0.000	0.000	0.000	0.000
149	D	149	GLY	0	-0.018	-0.018	26.011	-0.013	-0.013	0.000	0.000	0.000	0.000
150	D	150	PHE	0	-0.033	-0.029	21.785	0.015	0.015	0.000	0.000	0.000	0.000
151	D	151	ASN	0	0.020	-0.005	20.835	-0.042	-0.042	0.000	0.000	0.000	0.000
152	D	152	ILE	0	-0.033	-0.009	20.385	0.017	0.017	0.000	0.000	0.000	0.000
153	D	153	ASP	-1	-0.865	-0.930	20.638	-0.152	-0.152	0.000	0.000	0.000	0.000
154	D	154	TYR	0	0.006	-0.004	20.805	0.016	0.016	0.000	0.000	0.000	0.000
155	D	155	ASP	-1	-0.780	-0.884	21.918	-0.099	-0.099	0.000	0.000	0.000	0.000
156	D	156	CYS	0	-0.029	-0.021	24.952	0.009	0.009	0.000	0.000	0.000	0.000
157	D	157	VAL	0	-0.025	-0.003	25.078	-0.013	-0.013	0.000	0.000	0.000	0.000
158	D	158	SER	0	-0.012	-0.022	25.614	0.018	0.018	0.000	0.000	0.000	0.000
159	D	159	PHE	0	0.013	-0.003	26.639	-0.012	-0.012	0.000	0.000	0.000	0.000
160	D	160	CYS	0	0.030	0.015	26.714	0.004	0.004	0.000	0.000	0.000	0.000
161	D	161	TYR	0	-0.005	0.027	28.342	0.007	0.007	0.000	0.000	0.000	0.000
162	D	162	MET	0	0.040	0.030	30.222	0.000	0.000	0.000	0.000	0.000	0.000
163	D	163	HIS	0	0.006	0.010	31.437	0.004	0.004	0.000	0.000	0.000	0.000
164	D	164	HIS	1	0.799	0.895	33.218	0.088	0.088	0.000	0.000	0.000	0.000
165	D	165	MET	0	0.037	0.029	36.243	0.003	0.003	0.000	0.000	0.000	0.000
166	D	166	GLU	-1	-0.806	-0.883	34.110	-0.102	-0.102	0.000	0.000	0.000	0.000
167	D	167	LEU	0	-0.037	-0.012	35.244	0.006	0.006	0.000	0.000	0.000	0.000
168	D	168	PRO	0	0.028	0.004	36.644	-0.002	-0.002	0.000	0.000	0.000	0.000
169	D	169	THR	0	-0.067	-0.027	34.296	0.000	0.000	0.000	0.000	0.000	0.000
170	D	170	GLY	0	0.036	0.019	33.129	-0.001	-0.001	0.000	0.000	0.000	0.000
171	D	171	VAL	0	-0.040	-0.001	29.563	-0.007	-0.007	0.000	0.000	0.000	0.000
172	D	172	HIS	0	-0.020	-0.016	30.140	0.002	0.002	0.000	0.000	0.000	0.000
173	D	173	ALA	0	0.048	0.015	31.880	-0.002	-0.002	0.000	0.000	0.000	0.000
174	D	174	GLY	0	0.024	-0.005	33.603	0.001	0.001	0.000	0.000	0.000	0.000
175	D	175	THR	0	-0.047	-0.018	34.400	0.003	0.003	0.000	0.000	0.000	0.000
176	D	176	ASP	-1	-0.699	-0.836	32.878	-0.086	-0.086	0.000	0.000	0.000	0.000
177	D	177	LEU	0	-0.032	-0.024	31.735	0.004	0.004	0.000	0.000	0.000	0.000
178	D	178	GLU	-1	-0.951	-0.960	35.196	-0.060	-0.060	0.000	0.000	0.000	0.000
179	D	179	GLY	0	-0.027	-0.017	37.609	0.005	0.005	0.000	0.000	0.000	0.000
180	D	180	ASN	0	-0.005	-0.012	37.926	0.005	0.005	0.000	0.000	0.000	0.000
181	D	181	PHE	0	0.042	0.001	36.804	-0.006	-0.006	0.000	0.000	0.000	0.000
182	D	182	TYR	0	-0.053	-0.022	30.715	0.003	0.003	0.000	0.000	0.000	0.000
183	D	183	GLY	0	0.037	0.014	34.684	-0.001	-0.001	0.000	0.000	0.000	0.000
184	D	184	PRO	0	-0.049	-0.026	36.526	0.002	0.002	0.000	0.000	0.000	0.000
185	D	185	PHE	0	-0.025	-0.002	35.011	0.003	0.003	0.000	0.000	0.000	0.000
186	D	186	VAL	0	-0.010	-0.014	40.048	0.002	0.002	0.000	0.000	0.000	0.000
187	D	187	ASP	-1	-0.713	-0.839	41.403	-0.062	-0.062	0.000	0.000	0.000	0.000
188	D	188	ARG	1	0.880	0.939	42.617	0.050	0.050	0.000	0.000	0.000	0.000
189	D	189	GLN	0	0.004	0.005	43.566	-0.001	-0.001	0.000	0.000	0.000	0.000
190	D	190	THR	0	0.033	0.003	44.585	0.003	0.003	0.000	0.000	0.000	0.000
191	D	191	ALA	0	-0.003	0.010	44.122	-0.003	-0.003	0.000	0.000	0.000	0.000
192	D	192	GLN	0	-0.029	-0.014	40.729	0.000	0.000	0.000	0.000	0.000	0.000
193	D	193	ALA	0	0.024	0.004	39.454	-0.003	-0.003	0.000	0.000	0.000	0.000
194	D	194	ALA	0	0.013	0.008	34.565	0.000	0.000	0.000	0.000	0.000	0.000
195	D	195	GLY	0	0.016	0.011	36.478	0.003	0.003	0.000	0.000	0.000	0.000
196	D	196	THR	0	0.006	0.003	34.731	-0.004	-0.004	0.000	0.000	0.000	0.000
197	D	197	ASP	-1	-0.809	-0.909	28.436	-0.110	-0.110	0.000	0.000	0.000	0.000
198	D	198	THR	0	-0.029	-0.033	29.333	0.003	0.003	0.000	0.000	0.000	0.000
199	D	199	THR	0	-0.019	-0.008	23.019	-0.010	-0.010	0.000	0.000	0.000	0.000
200	D	200	ILE	0	-0.017	-0.006	22.378	0.010	0.010	0.000	0.000	0.000	0.000
201	D	201	THR	0	0.035	-0.013	21.982	-0.015	-0.015	0.000	0.000	0.000	0.000
202	D	202	VAL	0	0.018	0.007	20.358	-0.008	-0.008	0.000	0.000	0.000	0.000
203	D	203	ASN	0	-0.012	-0.025	18.152	-0.009	-0.009	0.000	0.000	0.000	0.000
204	D	204	VAL	0	0.008	0.021	16.919	-0.029	-0.029	0.000	0.000	0.000	0.000
205	D	205	LEU	0	-0.016	-0.010	16.564	-0.012	-0.012	0.000	0.000	0.000	0.000
206	D	206	ALA	0	0.010	0.012	14.777	-0.004	-0.004	0.000	0.000	0.000	0.000
207	D	207	TRP	0	0.010	0.002	12.315	-0.032	-0.032	0.000	0.000	0.000	0.000
208	D	208	LEU	0	0.027	0.010	11.741	-0.038	-0.038	0.000	0.000	0.000	0.000
209	D	209	TYR	0	-0.006	-0.030	11.882	0.010	0.010	0.000	0.000	0.000	0.000
210	D	210	ALA	0	0.020	0.015	8.495	-0.004	-0.004	0.000	0.000	0.000	0.000
211	D	211	ALA	0	-0.010	0.000	7.116	-0.224	-0.224	0.000	0.000	0.000	0.000
212	D	212	VAL	0	-0.019	-0.005	7.686	0.096	0.096	0.000	0.000	0.000	0.000
213	D	213	ILE	0	-0.038	-0.018	5.003	0.118	0.118	0.000	0.000	0.000	0.000
214	D	214	ASN	0	-0.050	-0.032	2.587	-4.855	-2.534	1.149	-1.454	-2.017	-0.019
215	D	215	GLY	0	-0.002	0.007	4.118	0.713	0.730	0.000	-0.006	-0.011	0.000
216	D	216	ASP	-1	-0.889	-0.953	6.879	0.153	0.153	0.000	0.000	0.000	0.000
217	D	217	ARG	1	0.978	0.968	9.104	-0.217	-0.217	0.000	0.000	0.000	0.000
218	D	218	TRP	0	-0.057	-0.029	12.297	-0.001	-0.001	0.000	0.000	0.000	0.000
219	D	219	PHE	0	0.024	0.008	12.166	-0.003	-0.003	0.000	0.000	0.000	0.000
220	D	220	LEU	0	-0.021	0.009	13.846	-0.010	-0.010	0.000	0.000	0.000	0.000
221	D	221	ASN	0	0.009	0.004	17.562	0.015	0.015	0.000	0.000	0.000	0.000
222	D	222	ARG	1	0.921	0.961	21.259	-0.038	-0.038	0.000	0.000	0.000	0.000
223	D	223	PHE	0	-0.042	-0.021	24.063	0.000	0.000	0.000	0.000	0.000	0.000
224	D	224	THR	0	0.037	-0.007	24.445	-0.002	-0.002	0.000	0.000	0.000	0.000
225	D	225	THR	0	-0.011	0.006	26.548	0.000	0.000	0.000	0.000	0.000	0.000
226	D	226	THR	0	0.023	-0.002	27.789	-0.002	-0.002	0.000	0.000	0.000	0.000
227	D	227	LEU	0	0.096	0.042	28.184	-0.002	-0.002	0.000	0.000	0.000	0.000
228	D	228	ASN	0	0.004	0.006	29.896	-0.004	-0.004	0.000	0.000	0.000	0.000
229	D	229	ASP	-1	-0.876	-0.938	30.974	-0.012	-0.012	0.000	0.000	0.000	0.000
230	D	230	PHE	0	0.020	0.017	24.099	-0.001	-0.001	0.000	0.000	0.000	0.000
231	D	231	ASN	0	0.006	-0.028	29.007	-0.008	-0.008	0.000	0.000	0.000	0.000
232	D	232	LEU	0	-0.029	-0.008	30.598	-0.002	-0.002	0.000	0.000	0.000	0.000
233	D	233	VAL	0	-0.027	-0.013	28.622	0.000	0.000	0.000	0.000	0.000	0.000
234	D	234	ALA	0	-0.003	0.005	27.663	-0.002	-0.002	0.000	0.000	0.000	0.000
235	D	235	MET	0	0.030	0.008	28.976	-0.004	-0.004	0.000	0.000	0.000	0.000
236	D	236	LYS	1	0.875	0.955	31.756	0.024	0.024	0.000	0.000	0.000	0.000
237	D	237	TYR	0	0.004	-0.004	28.034	0.003	0.003	0.000	0.000	0.000	0.000
238	D	238	ASN	0	-0.036	-0.011	28.607	-0.003	-0.003	0.000	0.000	0.000	0.000
239	D	239	TYR	0	0.023	-0.009	21.591	-0.009	-0.009	0.000	0.000	0.000	0.000
240	D	240	GLU	-1	-0.865	-0.888	27.069	-0.070	-0.070	0.000	0.000	0.000	0.000
241	D	241	PRO	0	-0.023	-0.008	28.022	0.001	0.001	0.000	0.000	0.000	0.000
242	D	242	LEU	0	-0.009	0.002	23.541	-0.006	-0.006	0.000	0.000	0.000	0.000
243	D	243	THR	0	-0.038	-0.054	27.464	0.007	0.007	0.000	0.000	0.000	0.000
244	D	244	GLN	0	0.008	-0.029	27.171	-0.001	-0.001	0.000	0.000	0.000	0.000
245	D	245	ASP	-1	-0.818	-0.885	27.213	-0.054	-0.054	0.000	0.000	0.000	0.000
246	D	246	HIS	0	0.001	-0.001	23.509	-0.006	-0.006	0.000	0.000	0.000	0.000
247	D	247	VAL	0	-0.023	-0.011	22.443	-0.008	-0.008	0.000	0.000	0.000	0.000
248	D	248	ASP	-1	-0.828	-0.904	22.461	-0.034	-0.034	0.000	0.000	0.000	0.000
249	D	249	ILE	0	-0.052	-0.023	19.880	-0.003	-0.003	0.000	0.000	0.000	0.000
250	D	250	LEU	0	-0.044	-0.022	17.359	-0.016	-0.016	0.000	0.000	0.000	0.000
251	D	251	GLY	0	0.040	0.029	17.858	0.005	0.005	0.000	0.000	0.000	0.000
252	D	252	PRO	0	-0.016	-0.016	15.923	0.015	0.015	0.000	0.000	0.000	0.000
253	D	253	LEU	0	0.001	0.003	11.603	0.017	0.017	0.000	0.000	0.000	0.000
254	D	254	SER	0	-0.042	-0.024	14.298	0.025	0.025	0.000	0.000	0.000	0.000
255	D	255	ALA	0	-0.013	-0.010	17.015	0.020	0.020	0.000	0.000	0.000	0.000
256	D	256	GLN	0	-0.022	0.004	9.655	-0.001	-0.001	0.000	0.000	0.000	0.000
257	D	257	THR	0	-0.056	-0.052	11.105	0.036	0.036	0.000	0.000	0.000	0.000
258	D	258	GLY	0	0.000	0.014	13.451	0.023	0.023	0.000	0.000	0.000	0.000
259	D	259	ILE	0	-0.048	-0.013	14.884	0.002	0.002	0.000	0.000	0.000	0.000
260	D	260	ALA	0	0.080	0.067	17.540	-0.018	-0.018	0.000	0.000	0.000	0.000
261	D	261	VAL	0	0.060	0.026	19.763	-0.005	-0.005	0.000	0.000	0.000	0.000
262	D	262	LEU	0	0.018	-0.004	21.181	-0.006	-0.006	0.000	0.000	0.000	0.000
263	D	263	ASP	-1	-0.819	-0.891	20.810	0.015	0.015	0.000	0.000	0.000	0.000
264	D	264	MET	0	-0.031	0.000	14.152	0.005	0.005	0.000	0.000	0.000	0.000
265	D	265	CYS	0	-0.056	-0.027	19.409	-0.010	-0.010	0.000	0.000	0.000	0.000
266	D	266	ALA	0	0.034	0.031	22.611	0.000	0.000	0.000	0.000	0.000	0.000
267	D	267	SER	0	-0.034	-0.029	18.628	0.007	0.007	0.000	0.000	0.000	0.000
268	D	268	LEU	0	0.001	-0.007	19.778	0.000	0.000	0.000	0.000	0.000	0.000
269	D	269	LYS	1	0.855	0.922	21.108	0.012	0.012	0.000	0.000	0.000	0.000
270	D	270	GLU	-1	-0.933	-0.975	22.934	0.001	0.001	0.000	0.000	0.000	0.000
271	D	271	LEU	0	-0.017	0.001	17.662	0.003	0.003	0.000	0.000	0.000	0.000
272	D	272	LEU	0	-0.028	-0.005	22.284	0.000	0.000	0.000	0.000	0.000	0.000
273	D	273	GLN	0	-0.059	-0.018	25.018	-0.001	-0.001	0.000	0.000	0.000	0.000
274	D	274	ASN	0	-0.065	-0.035	24.841	0.004	0.004	0.000	0.000	0.000	0.000
275	D	275	GLY	0	0.012	0.019	23.780	0.003	0.003	0.000	0.000	0.000	0.000
276	D	276	MET	0	-0.036	-0.029	16.157	0.009	0.009	0.000	0.000	0.000	0.000
277	D	277	ASN	0	-0.026	-0.017	20.300	0.011	0.011	0.000	0.000	0.000	0.000
278	D	278	GLY	0	0.017	0.012	21.826	0.009	0.009	0.000	0.000	0.000	0.000
279	D	279	ARG	1	0.889	0.967	15.925	-0.093	-0.093	0.000	0.000	0.000	0.000
280	D	280	THR	0	-0.004	-0.009	13.525	-0.016	-0.016	0.000	0.000	0.000	0.000
281	D	281	ILE	0	-0.018	-0.004	11.642	0.041	0.041	0.000	0.000	0.000	0.000
282	D	282	LEU	0	-0.026	-0.011	6.549	-0.071	-0.071	0.000	0.000	0.000	0.000
283	D	283	GLY	0	-0.032	-0.004	9.768	-0.069	-0.069	0.000	0.000	0.000	0.000
284	D	284	SER	0	0.019	0.014	12.222	-0.003	-0.003	0.000	0.000	0.000	0.000
285	D	285	ALA	0	0.041	0.009	15.191	0.026	0.026	0.000	0.000	0.000	0.000
286	D	286	LEU	0	-0.031	-0.010	18.157	0.016	0.016	0.000	0.000	0.000	0.000
287	D	287	LEU	0	0.007	-0.004	17.350	-0.017	-0.017	0.000	0.000	0.000	0.000
288	D	288	GLU	-1	-0.853	-0.909	14.830	-0.295	-0.295	0.000	0.000	0.000	0.000
289	D	289	ASP	-1	-0.723	-0.837	17.583	-0.163	-0.163	0.000	0.000	0.000	0.000
290	D	290	GLU	-1	-0.833	-0.911	18.072	-0.200	-0.200	0.000	0.000	0.000	0.000
291	D	291	PHE	0	-0.022	-0.021	12.048	-0.047	-0.047	0.000	0.000	0.000	0.000
292	D	292	THR	0	0.062	0.044	15.759	0.021	0.021	0.000	0.000	0.000	0.000
293	D	293	PRO	0	0.046	-0.003	15.213	-0.044	-0.044	0.000	0.000	0.000	0.000
294	D	294	PHE	0	0.029	0.011	14.628	-0.020	-0.020	0.000	0.000	0.000	0.000
295	D	295	ASP	-1	-0.755	-0.848	13.826	-0.388	-0.388	0.000	0.000	0.000	0.000
296	D	296	VAL	0	-0.027	-0.008	9.460	-0.125	-0.125	0.000	0.000	0.000	0.000
297	D	297	VAL	0	0.033	0.023	9.672	-0.067	-0.067	0.000	0.000	0.000	0.000
298	D	298	ARG	1	0.839	0.938	10.952	0.465	0.465	0.000	0.000	0.000	0.000
299	D	299	GLN	0	0.004	-0.006	6.917	-0.327	-0.327	0.000	0.000	0.000	0.000
300	D	300	CYS	0	-0.063	-0.037	5.755	-0.356	-0.356	0.000	0.000	0.000	0.000
301	D	301	SER	0	-0.062	-0.045	6.773	0.408	0.408	0.000	0.000	0.000	0.000
302	D	302	GLY	0	0.005	0.019	9.261	0.101	0.101	0.000	0.000	0.000	0.000
303	D	303	VAL	0	-0.038	-0.014	9.929	0.057	0.057	0.000	0.000	0.000	0.000
304	D	304	THR	0	-0.033	-0.017	13.234	-0.061	-0.061	0.000	0.000	0.000	0.000
305	D	305	PHE	0	-0.064	-0.043	14.922	0.023	0.023	0.000	0.000	0.000	0.000
306	D	306	GLN	-1	-0.859	-0.904	18.842	-0.122	-0.122	0.000	0.000	0.000	0.000
307	D	501	HOH	0	-0.011	-0.028	34.389	0.000	0.000	0.000	0.000	0.000	0.000
308	D	502	HOH	0	0.031	0.012	29.989	-0.001	-0.001	0.000	0.000	0.000	0.000
309	D	503	HOH	0	0.017	-0.003	37.285	0.000	0.000	0.000	0.000	0.000	0.000
310	D	504	HOH	0	-0.008	-0.041	1.784	-11.246	-23.227	20.162	-5.646	-2.534	0.012
311	D	505	HOH	0	-0.022	-0.022	49.229	0.001	0.001	0.000	0.000	0.000	0.000

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