FMO DATABASE

FMODB ID: 5963Z

Calculation Name: 6XOA-A-Xray89

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: 2020-07-20

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4302690.523884
FMO2-HF: Nuclear repulsion	4179958.568247
FMO2-HF: Total energy	-122731.955638
FMO2-MP2: Total energy	-123078.286036

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.
-7.781	-3.936	0.248	-2.136	-1.955	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 : 0.003 / q_NPA : 0.005

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	0.015	0.002	3.777	-3.375	-1.016	-0.009	-1.373	-0.976	0.008
4	A	4	ARG	1	0.946	0.965	6.535	1.818	1.818	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.888	0.928	9.889	0.595	0.595	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.042	-0.004	7.917	0.161	0.161	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.015	0.008	12.860	0.069	0.069	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.023	-0.019	15.284	-0.077	-0.077	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.005	-0.016	15.969	0.047	0.047	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.027	-0.011	18.645	0.013	0.013	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.028	0.023	22.008	0.036	0.036	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.888	0.937	22.251	0.374	0.374	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.034	0.020	24.768	0.021	0.021	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.810	-0.888	24.022	-0.287	-0.287	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.102	-0.038	28.165	0.021	0.021	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.010	-0.001	30.034	0.016	0.016	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.019	0.033	30.108	0.002	0.002	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.023	-0.007	33.005	0.009	0.009	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.013	-0.007	36.625	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.003	-0.007	38.950	0.007	0.007	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.026	0.005	41.690	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.057	-0.030	44.699	0.005	0.005	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.018	0.017	47.612	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.015	-0.004	48.606	0.001	0.001	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.037	0.002	43.199	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.010	0.004	40.318	0.003	0.003	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.049	-0.012	38.139	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.035	-0.018	34.325	0.005	0.005	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.018	0.001	36.236	0.004	0.004	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.011	-0.007	30.816	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.028	-0.025	34.594	0.009	0.009	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.004	-0.003	31.799	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.802	-0.903	35.801	-0.143	-0.143	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.824	-0.884	38.424	-0.108	-0.108	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.020	-0.011	39.695	0.007	0.007	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.002	-0.007	38.516	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.014	0.017	36.304	0.008	0.008	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.034	0.011	37.144	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.039	0.024	37.106	0.005	0.005	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.843	0.902	39.720	0.122	0.122	0.000	0.000	0.000	0.000
41	A	41	HIS	0	0.006	-0.005	40.023	0.000	0.000	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.020	-0.011	42.587	0.004	0.004	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.030	-0.020	44.404	0.005	0.005	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.080	-0.023	47.350	0.006	0.006	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.010	-0.029	48.569	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.015	-0.024	49.088	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.900	-0.946	50.507	-0.072	-0.072	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.806	-0.874	51.176	-0.081	-0.081	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.040	-0.024	44.764	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.041	0.045	49.125	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.081	-0.055	51.574	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.017	0.040	48.446	0.003	0.003	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.028	0.008	51.264	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.039	-0.029	45.609	0.002	0.002	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.877	-0.939	50.109	-0.093	-0.093	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.868	-0.917	52.533	-0.068	-0.068	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.020	-0.012	51.307	0.002	0.002	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.000	-0.008	48.230	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.019	-0.004	51.784	0.001	0.001	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.802	0.888	55.077	0.070	0.070	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.866	0.966	50.648	0.086	0.086	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.026	0.009	53.824	0.001	0.001	0.000	0.000	0.000	0.000
63	A	63	ASN	0	-0.005	-0.021	51.169	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.043	0.020	50.691	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.040	-0.012	51.917	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.000	0.005	46.090	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.003	0.013	45.698	0.002	0.002	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.030	0.011	41.121	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.034	-0.015	41.406	0.009	0.009	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.050	0.027	38.051	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.008	0.004	37.212	0.004	0.004	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.019	-0.016	37.997	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.005	0.011	41.229	0.007	0.007	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.016	-0.009	42.554	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.026	-0.015	40.050	0.002	0.002	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.967	0.989	44.645	0.075	0.075	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.028	0.016	45.811	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.055	-0.036	48.148	0.005	0.005	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.011	0.001	48.925	0.004	0.004	0.000	0.000	0.000	0.000
80	A	80	HIS	1	0.861	0.939	47.263	0.083	0.083	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.031	-0.009	46.283	0.004	0.004	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.016	0.020	45.157	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.030	0.024	39.895	0.005	0.005	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.004	0.006	40.820	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.038	-0.029	40.262	0.006	0.006	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.002	0.002	37.282	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.058	-0.023	40.597	0.008	0.008	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.907	0.954	40.750	0.124	0.124	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.015	-0.021	42.470	0.008	0.008	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.833	0.909	43.187	0.097	0.097	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.003	-0.017	42.057	0.004	0.004	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.893	-0.956	45.321	-0.089	-0.089	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.031	-0.006	41.919	0.003	0.003	0.000	0.000	0.000	0.000
94	A	94	ALA	0	-0.001	-0.012	40.432	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.020	-0.027	33.880	0.006	0.006	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.006	0.014	36.489	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.869	0.937	31.468	0.166	0.166	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.025	0.014	31.398	-0.017	-0.017	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.046	-0.010	27.781	0.002	0.002	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.898	0.920	27.844	0.214	0.214	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.034	-0.017	27.988	-0.027	-0.027	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.952	0.956	27.763	0.240	0.240	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.006	0.005	29.661	-0.016	-0.016	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.001	-0.006	26.570	0.007	0.007	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.810	0.875	30.062	0.184	0.184	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.038	-0.006	24.887	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.046	0.003	26.840	0.028	0.028	0.000	0.000	0.000	0.000
108	A	108	PRO	0	-0.017	-0.017	26.423	-0.024	-0.024	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.056	0.022	23.947	0.003	0.003	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.006	0.020	21.574	-0.022	-0.022	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.032	-0.018	17.454	0.041	0.041	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.001	0.002	20.609	0.013	0.013	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.027	0.006	18.669	-0.034	-0.034	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.006	0.010	20.922	0.046	0.046	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.006	0.004	23.452	-0.019	-0.019	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.046	0.045	25.469	0.028	0.028	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.036	-0.009	27.754	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.020	-0.009	30.212	0.010	0.010	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.029	-0.026	34.051	0.003	0.003	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.028	0.017	34.836	0.006	0.006	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.047	-0.009	32.164	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.007	-0.011	26.657	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.063	-0.026	27.808	0.009	0.009	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.025	-0.004	23.689	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.029	-0.013	19.119	0.011	0.011	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.006	0.016	19.172	-0.033	-0.033	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.058	0.039	15.817	0.067	0.067	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.046	-0.007	19.211	0.039	0.039	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.051	0.016	20.976	-0.024	-0.024	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.066	0.000	22.642	0.035	0.035	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.717	0.804	23.045	0.313	0.313	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.056	0.024	26.371	0.012	0.012	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.067	-0.014	29.361	0.002	0.002	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.007	-0.014	30.914	0.010	0.010	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.016	-0.010	30.538	0.006	0.006	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.031	0.018	26.431	-0.018	-0.018	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.890	0.944	25.306	0.296	0.296	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.026	0.024	25.344	-0.028	-0.028	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.007	-0.010	26.211	0.018	0.018	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.039	-0.022	27.987	-0.009	-0.009	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.087	0.057	31.154	0.013	0.013	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.027	0.011	34.162	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.029	0.019	37.052	0.001	0.001	0.000	0.000	0.000	0.000
144	A	144	SER	0	0.026	0.006	32.128	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	145	SER	0	-0.007	0.007	33.313	-0.013	-0.013	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.029	0.009	34.720	0.006	0.006	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.057	-0.023	29.322	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.004	-0.016	27.819	0.004	0.004	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.025	-0.025	25.359	-0.022	-0.022	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.033	-0.040	21.176	0.023	0.023	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.032	0.013	19.949	-0.084	-0.084	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.046	-0.022	19.421	0.046	0.046	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.881	-0.929	19.123	-0.434	-0.434	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.000	-0.009	18.871	0.040	0.040	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.893	-0.933	20.530	-0.262	-0.262	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.055	-0.012	23.568	0.030	0.030	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.007	-0.012	23.783	-0.034	-0.034	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.012	-0.006	24.530	0.036	0.036	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.024	-0.002	25.673	-0.024	-0.024	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.036	0.021	25.836	0.005	0.005	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.023	0.015	27.839	0.009	0.009	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.014	0.029	29.651	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.025	0.021	31.250	0.001	0.001	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.004	-0.010	33.040	0.018	0.018	0.000	0.000	0.000	0.000
165	A	165	MET	0	-0.027	-0.010	35.964	0.011	0.011	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.854	-0.923	34.336	-0.185	-0.185	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.032	-0.008	35.258	0.012	0.012	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.027	-0.002	37.148	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.056	-0.029	33.912	0.004	0.004	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.025	0.025	33.562	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.044	-0.006	30.110	-0.011	-0.011	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.036	-0.035	30.370	0.000	0.000	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.033	0.008	32.053	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.041	0.008	33.357	0.005	0.005	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.028	0.000	34.198	0.004	0.004	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.711	-0.845	32.221	-0.197	-0.197	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.031	-0.027	31.031	0.010	0.010	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.912	-0.925	34.411	-0.146	-0.146	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.010	0.000	36.813	0.011	0.011	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.028	-0.025	37.177	0.014	0.014	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.056	0.014	36.103	-0.012	-0.012	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.050	-0.012	30.005	0.001	0.001	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.055	0.023	34.426	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.060	-0.025	36.387	0.004	0.004	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.022	0.001	35.010	0.007	0.007	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.027	0.014	40.167	0.001	0.001	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.674	-0.791	41.534	-0.125	-0.125	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.874	0.942	43.077	0.094	0.094	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.026	-0.007	44.631	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	190	THR	0	0.007	-0.011	46.005	0.007	0.007	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.006	0.004	45.535	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.009	0.000	41.436	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.014	-0.006	39.713	0.000	0.000	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.018	0.021	34.597	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.017	0.012	36.256	0.007	0.007	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.014	0.004	34.920	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.817	-0.902	28.490	-0.249	-0.249	0.000	0.000	0.000	0.000
198	A	198	THR	0	0.006	0.016	29.006	0.005	0.005	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.014	-0.006	22.878	-0.018	-0.018	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.016	-0.001	22.014	0.015	0.015	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.016	-0.027	21.605	-0.034	-0.034	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.017	0.001	19.892	-0.020	-0.020	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.015	0.006	17.794	-0.044	-0.044	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.018	0.029	16.493	-0.073	-0.073	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.016	-0.008	16.375	-0.030	-0.030	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.032	0.021	14.389	-0.024	-0.024	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.029	-0.018	12.236	-0.078	-0.078	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.011	0.001	11.783	-0.071	-0.071	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.018	-0.027	12.055	0.009	0.009	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.035	0.019	8.148	-0.030	-0.030	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.007	-0.003	7.279	-0.251	-0.251	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.006	0.012	8.963	0.128	0.128	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.049	-0.018	4.961	0.223	0.223	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.060	-0.039	2.974	-2.702	-1.284	0.257	-0.741	-0.934	-0.006
215	A	215	GLY	0	0.002	0.008	5.381	0.423	0.436	0.000	-0.004	-0.009	0.000
216	A	216	ASP	-1	-0.907	-0.950	8.013	-0.149	-0.149	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.900	0.917	9.872	-0.101	-0.101	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.044	-0.020	14.111	0.018	0.018	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.037	0.015	12.896	0.017	0.017	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.022	0.027	15.119	-0.014	-0.014	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.041	-0.051	19.065	0.018	0.018	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.953	0.975	22.569	0.003	0.003	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.071	-0.020	25.062	0.006	0.006	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.077	0.015	25.090	-0.009	-0.009	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.032	-0.015	26.089	0.006	0.006	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.018	0.017	28.142	-0.007	-0.007	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.098	0.028	27.470	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.020	-0.003	29.978	-0.007	-0.007	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.889	-0.949	31.705	-0.088	-0.088	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.021	0.012	24.031	0.001	0.001	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.027	0.004	29.105	-0.015	-0.015	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.009	0.004	30.700	0.000	0.000	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.028	-0.010	28.987	0.003	0.003	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.012	-0.001	27.571	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.022	0.008	28.905	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.890	0.961	32.232	0.101	0.101	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.032	-0.025	28.465	0.011	0.011	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.033	-0.016	28.892	-0.007	-0.007	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.027	-0.007	22.399	-0.027	-0.027	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.895	-0.916	26.393	-0.242	-0.242	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.015	0.004	27.442	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	242	LEU	0	0.018	0.016	23.128	-0.011	-0.011	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.011	-0.016	26.965	0.022	0.022	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.055	0.004	26.711	-0.006	-0.006	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.905	-0.941	26.563	-0.245	-0.245	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.068	0.035	23.245	-0.009	-0.009	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.054	-0.034	22.122	-0.024	-0.024	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.938	-0.971	22.225	-0.212	-0.212	0.000	0.000	0.000	0.000
249	A	249	ILE	0	0.026	0.018	19.418	-0.023	-0.023	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.081	-0.041	16.964	-0.047	-0.047	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.039	0.029	17.821	0.002	0.002	0.000	0.000	0.000	0.000
252	A	252	PRO	0	0.006	-0.013	15.642	0.017	0.017	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.011	0.009	11.453	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.066	-0.039	14.154	0.039	0.039	0.000	0.000	0.000	0.000
255	A	255	ALA	0	0.008	-0.003	16.875	0.043	0.043	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.061	-0.026	8.320	-0.014	-0.014	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.050	-0.046	10.984	0.075	0.075	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.000	0.015	13.442	0.055	0.055	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.028	0.002	14.971	0.018	0.018	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.081	0.069	17.991	-0.041	-0.041	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.054	0.021	19.775	-0.008	-0.008	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.015	-0.016	21.107	-0.007	-0.007	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.813	-0.900	21.198	-0.081	-0.081	0.000	0.000	0.000	0.000
264	A	264	MET	0	0.003	0.015	14.755	0.014	0.014	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.070	-0.031	19.836	-0.012	-0.012	0.000	0.000	0.000	0.000
266	A	266	ALA	0	-0.010	-0.002	22.869	0.007	0.007	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.017	-0.006	19.326	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.029	0.001	20.142	0.002	0.002	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.836	0.913	21.719	0.110	0.110	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.863	-0.918	23.892	-0.053	-0.053	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.011	-0.009	18.497	0.006	0.006	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.050	-0.018	23.204	0.004	0.004	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.081	-0.034	25.798	0.009	0.009	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.017	-0.001	25.942	0.012	0.012	0.000	0.000	0.000	0.000
275	A	275	GLY	0	-0.003	0.012	25.029	0.008	0.008	0.000	0.000	0.000	0.000
276	A	276	MET	0	0.001	-0.002	18.005	0.009	0.009	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.057	-0.035	21.383	0.016	0.016	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.026	0.019	22.581	0.017	0.017	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.886	0.966	17.507	0.037	0.037	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.008	-0.002	14.221	-0.011	-0.011	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.013	-0.012	12.659	0.043	0.043	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.017	0.017	7.434	-0.076	-0.076	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.011	0.007	10.730	-0.073	-0.073	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.030	-0.005	12.978	0.059	0.059	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.039	0.003	16.158	0.023	0.023	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.031	-0.014	18.871	0.034	0.034	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.009	0.001	18.115	-0.046	-0.046	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.776	-0.865	15.509	-0.593	-0.593	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.735	-0.819	17.442	-0.380	-0.380	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.837	-0.911	17.858	-0.395	-0.395	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.038	-0.022	12.041	-0.082	-0.082	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.002	-0.015	15.457	0.054	0.054	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.063	0.003	14.627	-0.118	-0.118	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.006	0.017	13.715	-0.099	-0.099	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.799	-0.882	12.806	-0.930	-0.930	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.025	-0.012	9.248	-0.302	-0.302	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.032	0.008	8.750	-0.338	-0.338	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.899	0.975	9.363	0.919	0.919	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.029	-0.031	5.829	-0.479	-0.479	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.037	-0.009	4.349	-1.895	-1.840	0.000	-0.018	-0.036	0.000
301	A	301	SER	0	-0.020	-0.006	5.798	0.707	0.707	0.000	0.000	0.000	0.000
302	A	302	GLY	0	0.013	0.011	7.595	-0.025	-0.025	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.029	-0.028	8.568	-0.053	-0.053	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.009	-0.002	12.278	0.036	0.036	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.067	-0.032	15.074	0.016	0.016	0.000	0.000	0.000	0.000
306	A	306	GLN	-1	-0.920	-0.949	17.886	-0.014	-0.014	0.000	0.000	0.000	0.000
307	A	503	HOH	0	-0.010	-0.003	28.000	0.008	0.008	0.000	0.000	0.000	0.000
308	A	504	HOH	0	-0.018	-0.029	28.607	0.000	0.000	0.000	0.000	0.000	0.000
309	A	505	HOH	0	-0.021	-0.047	16.118	-0.016	-0.016	0.000	0.000	0.000	0.000
310	A	506	HOH	0	-0.002	-0.010	43.198	0.000	0.000	0.000	0.000	0.000	0.000
311	A	507	HOH	0	-0.021	-0.028	41.332	0.000	0.000	0.000	0.000	0.000	0.000
312	A	508	HOH	0	0.001	-0.004	36.988	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	509	HOH	0	-0.061	-0.051	20.446	0.003	0.003	0.000	0.000	0.000	0.000
314	A	510	HOH	0	-0.023	-0.031	33.184	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	512	HOH	0	-0.042	-0.045	40.654	0.001	0.001	0.000	0.000	0.000	0.000
316	A	513	HOH	0	-0.022	-0.030	39.441	0.001	0.001	0.000	0.000	0.000	0.000
317	A	514	HOH	0	-0.022	-0.030	24.642	-0.009	-0.009	0.000	0.000	0.000	0.000
318	A	516	HOH	0	-0.012	-0.008	12.086	-0.034	-0.034	0.000	0.000	0.000	0.000
319	A	519	HOH	0	0.008	0.001	19.051	0.018	0.018	0.000	0.000	0.000	0.000

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