FMO DATABASE

FMODB ID: 596GZ

Calculation Name: 6XOA-B-Xray170

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: 2020-11-02

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4297639.988549
FMO2-HF: Nuclear repulsion	4175365.969578
FMO2-HF: Total energy	-122274.018971
FMO2-MP2: Total energy	-122619.1321

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.
-4.201	-1.221	-0.015	-1.548	-1.416	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 : 0.003 / 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	0.016	0.001	3.793	-3.239	-0.596	-0.017	-1.484	-1.142	0.007
4	B	4	ARG	1	0.935	0.951	6.719	1.341	1.341	0.000	0.000	0.000	0.000
5	B	5	LYS	1	0.889	0.956	10.010	0.405	0.405	0.000	0.000	0.000	0.000
6	B	6	MET	0	-0.031	-0.005	8.455	0.024	0.024	0.000	0.000	0.000	0.000
7	B	7	ALA	0	-0.002	0.004	13.615	0.074	0.074	0.000	0.000	0.000	0.000
8	B	8	PHE	0	-0.011	-0.024	15.651	-0.089	-0.089	0.000	0.000	0.000	0.000
9	B	9	PRO	0	-0.002	-0.011	16.321	0.029	0.029	0.000	0.000	0.000	0.000
10	B	10	SER	0	-0.003	-0.038	18.878	0.025	0.025	0.000	0.000	0.000	0.000
11	B	11	GLY	0	0.033	0.030	22.025	0.034	0.034	0.000	0.000	0.000	0.000
12	B	12	LYS	1	0.919	0.939	23.446	0.331	0.331	0.000	0.000	0.000	0.000
13	B	13	VAL	0	0.028	0.015	25.306	0.021	0.021	0.000	0.000	0.000	0.000
14	B	14	GLU	-1	-0.819	-0.885	24.154	-0.288	-0.288	0.000	0.000	0.000	0.000
15	B	15	GLY	0	-0.087	-0.036	28.274	0.018	0.018	0.000	0.000	0.000	0.000
16	B	16	CYS	0	-0.016	0.010	30.325	0.015	0.015	0.000	0.000	0.000	0.000
17	B	17	MET	0	-0.035	0.007	30.270	0.008	0.008	0.000	0.000	0.000	0.000
18	B	18	VAL	0	0.011	0.011	33.149	0.005	0.005	0.000	0.000	0.000	0.000
19	B	19	GLN	0	0.029	0.012	36.787	-0.004	-0.004	0.000	0.000	0.000	0.000
20	B	20	VAL	0	-0.001	-0.003	39.216	0.004	0.004	0.000	0.000	0.000	0.000
21	B	21	THR	0	-0.017	-0.021	42.120	-0.002	-0.002	0.000	0.000	0.000	0.000
22	B	22	CYM	-1	-0.838	-0.874	45.099	-0.076	-0.076	0.000	0.000	0.000	0.000
23	B	23	GLY	0	-0.003	-0.002	48.019	0.001	0.001	0.000	0.000	0.000	0.000
24	B	24	THR	0	-0.043	-0.024	49.169	0.000	0.000	0.000	0.000	0.000	0.000
25	B	25	THR	0	-0.010	0.010	44.119	-0.001	-0.001	0.000	0.000	0.000	0.000
26	B	26	THR	0	-0.024	-0.014	40.719	0.000	0.000	0.000	0.000	0.000	0.000
27	B	27	LEU	0	-0.041	-0.008	38.786	-0.002	-0.002	0.000	0.000	0.000	0.000
28	B	28	ASN	0	-0.055	-0.029	34.741	-0.001	-0.001	0.000	0.000	0.000	0.000
29	B	29	GLY	0	0.016	-0.005	36.568	0.005	0.005	0.000	0.000	0.000	0.000
30	B	30	LEU	0	-0.024	-0.011	31.709	-0.008	-0.008	0.000	0.000	0.000	0.000
31	B	31	TRP	0	-0.038	-0.031	34.990	0.007	0.007	0.000	0.000	0.000	0.000
32	B	32	LEU	0	-0.014	-0.022	32.274	-0.011	-0.011	0.000	0.000	0.000	0.000
33	B	33	ASP	-1	-0.846	-0.915	36.233	-0.127	-0.127	0.000	0.000	0.000	0.000
34	B	34	ASP	-1	-0.877	-0.936	38.718	-0.105	-0.105	0.000	0.000	0.000	0.000
35	B	35	VAL	0	-0.045	-0.026	40.376	0.008	0.008	0.000	0.000	0.000	0.000
36	B	36	VAL	0	0.002	-0.001	38.999	-0.008	-0.008	0.000	0.000	0.000	0.000
37	B	37	TYR	0	0.013	0.007	37.080	0.009	0.009	0.000	0.000	0.000	0.000
38	B	38	CYS	0	0.018	0.008	37.896	-0.006	-0.006	0.000	0.000	0.000	0.000
39	B	39	PRO	0	0.007	0.000	37.934	0.004	0.004	0.000	0.000	0.000	0.000
40	B	40	ARG	1	0.836	0.893	40.656	0.087	0.087	0.000	0.000	0.000	0.000
41	B	41	HIS	0	-0.019	-0.004	39.817	0.004	0.004	0.000	0.000	0.000	0.000
42	B	42	VAL	0	-0.010	-0.009	43.204	0.001	0.001	0.000	0.000	0.000	0.000
43	B	43	ILE	0	0.012	-0.007	44.991	0.002	0.002	0.000	0.000	0.000	0.000
44	B	44	CYS	0	-0.066	-0.014	47.781	0.004	0.004	0.000	0.000	0.000	0.000
45	B	45	THR	0	0.032	0.027	48.111	-0.003	-0.003	0.000	0.000	0.000	0.000
46	B	46	SER	0	0.016	-0.015	46.806	-0.001	-0.001	0.000	0.000	0.000	0.000
47	B	47	GLU	-1	-0.955	-0.971	48.962	-0.052	-0.052	0.000	0.000	0.000	0.000
48	B	48	ASP	-1	-0.818	-0.926	51.092	-0.062	-0.062	0.000	0.000	0.000	0.000
49	B	49	MET	0	-0.032	-0.017	45.916	-0.002	-0.002	0.000	0.000	0.000	0.000
50	B	50	LEU	0	0.011	0.020	48.501	-0.001	-0.001	0.000	0.000	0.000	0.000
51	B	51	ASN	0	-0.107	-0.059	50.818	-0.001	-0.001	0.000	0.000	0.000	0.000
52	B	52	PRO	0	0.021	0.050	48.612	0.002	0.002	0.000	0.000	0.000	0.000
53	B	53	ASN	0	0.025	0.007	51.743	-0.003	-0.003	0.000	0.000	0.000	0.000
54	B	54	TYR	0	0.029	-0.041	46.210	0.000	0.000	0.000	0.000	0.000	0.000
55	B	55	GLU	-1	-0.914	-0.949	51.539	-0.068	-0.068	0.000	0.000	0.000	0.000
56	B	56	ASP	-1	-0.887	-0.952	54.051	-0.054	-0.054	0.000	0.000	0.000	0.000
57	B	57	LEU	0	-0.062	-0.043	51.951	0.001	0.001	0.000	0.000	0.000	0.000
58	B	58	LEU	0	-0.021	-0.012	49.948	-0.002	-0.002	0.000	0.000	0.000	0.000
59	B	59	ILE	0	-0.010	0.008	53.136	0.001	0.001	0.000	0.000	0.000	0.000
60	B	60	ARG	1	0.875	0.934	56.568	0.053	0.053	0.000	0.000	0.000	0.000
61	B	61	LYS	1	0.831	0.915	50.819	0.073	0.073	0.000	0.000	0.000	0.000
62	B	62	SER	0	0.043	0.011	54.286	0.000	0.000	0.000	0.000	0.000	0.000
63	B	63	ASN	0	0.059	0.029	51.499	-0.004	-0.004	0.000	0.000	0.000	0.000
64	B	64	HIS	0	-0.028	-0.016	51.224	-0.004	-0.004	0.000	0.000	0.000	0.000
65	B	65	ASN	0	-0.050	-0.016	52.230	0.001	0.001	0.000	0.000	0.000	0.000
66	B	66	PHE	0	0.064	0.036	47.017	-0.002	-0.002	0.000	0.000	0.000	0.000
67	B	67	LEU	0	-0.017	-0.005	46.790	0.000	0.000	0.000	0.000	0.000	0.000
68	B	68	VAL	0	0.048	0.030	41.496	-0.004	-0.004	0.000	0.000	0.000	0.000
69	B	69	GLN	0	-0.038	-0.017	41.388	0.008	0.008	0.000	0.000	0.000	0.000
70	B	70	ALA	0	0.045	0.014	38.400	-0.007	-0.007	0.000	0.000	0.000	0.000
71	B	71	GLY	0	0.018	0.015	37.541	0.000	0.000	0.000	0.000	0.000	0.000
72	B	72	ASN	0	-0.053	-0.031	38.138	0.001	0.001	0.000	0.000	0.000	0.000
73	B	73	VAL	0	0.034	0.011	41.144	0.006	0.006	0.000	0.000	0.000	0.000
74	B	74	GLN	0	-0.032	0.002	42.529	-0.003	-0.003	0.000	0.000	0.000	0.000
75	B	75	LEU	0	-0.011	-0.011	40.600	0.001	0.001	0.000	0.000	0.000	0.000
76	B	76	ARG	1	0.963	0.972	45.104	0.077	0.077	0.000	0.000	0.000	0.000
77	B	77	VAL	0	0.013	0.017	46.119	-0.002	-0.002	0.000	0.000	0.000	0.000
78	B	78	ILE	0	-0.064	-0.044	48.346	0.005	0.005	0.000	0.000	0.000	0.000
79	B	79	GLY	0	-0.037	-0.022	49.232	0.003	0.003	0.000	0.000	0.000	0.000
80	B	80	HIS	0	-0.015	-0.014	47.956	-0.003	-0.003	0.000	0.000	0.000	0.000
81	B	81	SER	0	-0.011	0.002	47.391	0.003	0.003	0.000	0.000	0.000	0.000
82	B	82	MET	0	0.049	0.038	46.485	-0.005	-0.005	0.000	0.000	0.000	0.000
83	B	83	GLN	0	0.021	0.017	41.869	0.003	0.003	0.000	0.000	0.000	0.000
84	B	84	ASN	0	-0.042	-0.018	42.677	0.000	0.000	0.000	0.000	0.000	0.000
85	B	85	CYS	0	0.017	0.008	41.427	0.004	0.004	0.000	0.000	0.000	0.000
86	B	86	VAL	0	-0.017	-0.010	38.696	-0.004	-0.004	0.000	0.000	0.000	0.000
87	B	87	LEU	0	0.003	-0.002	42.014	0.006	0.006	0.000	0.000	0.000	0.000
88	B	88	LYS	1	0.924	0.968	41.960	0.097	0.097	0.000	0.000	0.000	0.000
89	B	89	LEU	0	0.002	-0.013	43.086	0.006	0.006	0.000	0.000	0.000	0.000
90	B	90	LYS	1	0.948	0.991	43.696	0.082	0.082	0.000	0.000	0.000	0.000
91	B	91	VAL	0	-0.022	-0.015	42.456	0.005	0.005	0.000	0.000	0.000	0.000
92	B	92	ASP	-1	-0.915	-0.970	45.583	-0.088	-0.088	0.000	0.000	0.000	0.000
93	B	93	THR	0	-0.036	-0.005	42.854	0.000	0.000	0.000	0.000	0.000	0.000
94	B	94	ALA	0	0.050	0.010	40.075	-0.003	-0.003	0.000	0.000	0.000	0.000
95	B	95	ASN	0	-0.010	-0.015	33.675	0.002	0.002	0.000	0.000	0.000	0.000
96	B	96	PRO	0	0.009	0.013	36.084	-0.005	-0.005	0.000	0.000	0.000	0.000
97	B	97	LYS	1	0.875	0.949	30.771	0.181	0.181	0.000	0.000	0.000	0.000
98	B	98	THR	0	0.011	-0.010	31.350	-0.014	-0.014	0.000	0.000	0.000	0.000
99	B	99	PRO	0	-0.034	-0.004	28.295	0.000	0.000	0.000	0.000	0.000	0.000
100	B	100	LYS	1	0.977	0.985	28.670	0.206	0.206	0.000	0.000	0.000	0.000
101	B	101	TYR	0	-0.014	-0.016	28.753	-0.021	-0.021	0.000	0.000	0.000	0.000
102	B	102	LYS	1	0.924	0.943	27.244	0.231	0.231	0.000	0.000	0.000	0.000
103	B	103	PHE	0	0.009	0.005	31.138	-0.010	-0.010	0.000	0.000	0.000	0.000
104	B	104	VAL	0	-0.004	-0.001	28.379	0.006	0.006	0.000	0.000	0.000	0.000
105	B	105	ARG	1	0.856	0.921	31.681	0.124	0.124	0.000	0.000	0.000	0.000
106	B	106	ILE	0	-0.060	-0.032	26.603	0.000	0.000	0.000	0.000	0.000	0.000
107	B	107	GLN	0	0.055	0.014	28.263	0.014	0.014	0.000	0.000	0.000	0.000
108	B	108	PRO	0	0.011	-0.009	27.802	-0.016	-0.016	0.000	0.000	0.000	0.000
109	B	109	GLY	0	0.009	0.001	24.732	0.003	0.003	0.000	0.000	0.000	0.000
110	B	110	GLN	0	-0.027	0.001	21.656	-0.005	-0.005	0.000	0.000	0.000	0.000
111	B	111	THR	0	-0.080	-0.090	18.513	0.016	0.016	0.000	0.000	0.000	0.000
112	B	112	PHE	0	-0.010	-0.017	21.669	0.007	0.007	0.000	0.000	0.000	0.000
113	B	113	SER	0	0.005	-0.015	19.461	-0.030	-0.030	0.000	0.000	0.000	0.000
114	B	114	VAL	0	-0.007	-0.001	21.835	0.032	0.032	0.000	0.000	0.000	0.000
115	B	115	LEU	0	0.006	0.008	24.182	-0.020	-0.020	0.000	0.000	0.000	0.000
116	B	116	ALA	0	0.008	0.009	26.011	0.024	0.024	0.000	0.000	0.000	0.000
117	B	117	CYS	0	-0.040	-0.007	28.339	-0.007	-0.007	0.000	0.000	0.000	0.000
118	B	118	TYR	0	0.045	0.022	30.327	0.012	0.012	0.000	0.000	0.000	0.000
119	B	119	ASN	0	-0.010	-0.005	34.298	-0.004	-0.004	0.000	0.000	0.000	0.000
120	B	120	GLY	0	0.024	0.015	35.378	0.003	0.003	0.000	0.000	0.000	0.000
121	B	121	SER	0	-0.033	-0.003	31.690	-0.006	-0.006	0.000	0.000	0.000	0.000
122	B	122	PRO	0	-0.016	-0.035	27.757	0.000	0.000	0.000	0.000	0.000	0.000
123	B	123	SER	0	-0.035	-0.009	27.677	0.003	0.003	0.000	0.000	0.000	0.000
124	B	124	GLY	0	0.020	0.004	23.780	-0.007	-0.007	0.000	0.000	0.000	0.000
125	B	125	VAL	0	-0.003	0.000	19.822	0.014	0.014	0.000	0.000	0.000	0.000
126	B	126	TYR	0	0.009	0.020	19.831	-0.030	-0.030	0.000	0.000	0.000	0.000
127	B	127	GLN	0	0.092	0.085	16.927	0.018	0.018	0.000	0.000	0.000	0.000
128	B	128	CYS	0	-0.027	-0.011	19.642	0.014	0.014	0.000	0.000	0.000	0.000
129	B	129	ALA	0	0.036	0.008	21.767	-0.021	-0.021	0.000	0.000	0.000	0.000
130	B	130	MET	0	-0.044	0.006	23.555	0.022	0.022	0.000	0.000	0.000	0.000
131	B	131	ARG	1	0.767	0.873	23.503	0.178	0.178	0.000	0.000	0.000	0.000
132	B	132	PRO	0	0.045	0.027	27.330	0.003	0.003	0.000	0.000	0.000	0.000
133	B	133	ASN	0	-0.026	0.031	30.394	-0.002	-0.002	0.000	0.000	0.000	0.000
134	B	134	PHE	0	-0.025	-0.036	31.855	0.005	0.005	0.000	0.000	0.000	0.000
135	B	135	THR	0	-0.031	-0.027	31.581	0.001	0.001	0.000	0.000	0.000	0.000
136	B	136	ILE	0	0.034	0.012	27.338	-0.012	-0.012	0.000	0.000	0.000	0.000
137	B	137	LYS	1	0.984	0.980	25.500	0.164	0.164	0.000	0.000	0.000	0.000
138	B	138	GLY	0	0.003	0.007	25.671	-0.017	-0.017	0.000	0.000	0.000	0.000
139	B	139	SER	0	-0.044	-0.028	26.312	0.018	0.018	0.000	0.000	0.000	0.000
140	B	140	PHE	0	-0.022	-0.024	28.115	-0.014	-0.014	0.000	0.000	0.000	0.000
141	B	141	LEU	0	0.071	0.044	31.374	0.011	0.011	0.000	0.000	0.000	0.000
142	B	142	ASN	0	0.029	0.011	34.185	-0.002	-0.002	0.000	0.000	0.000	0.000
143	B	143	GLY	0	0.036	0.015	37.157	-0.001	-0.001	0.000	0.000	0.000	0.000
144	B	144	SER	0	-0.009	-0.009	32.614	-0.005	-0.005	0.000	0.000	0.000	0.000
145	B	145	SER	0	-0.020	-0.008	34.002	-0.008	-0.008	0.000	0.000	0.000	0.000
146	B	146	GLY	0	0.040	-0.002	35.618	0.003	0.003	0.000	0.000	0.000	0.000
147	B	147	SER	0	-0.050	-0.010	30.103	-0.008	-0.008	0.000	0.000	0.000	0.000
148	B	148	VAL	0	0.011	0.009	28.467	0.006	0.006	0.000	0.000	0.000	0.000
149	B	149	GLY	0	-0.017	-0.017	26.348	-0.018	-0.018	0.000	0.000	0.000	0.000
150	B	150	PHE	0	-0.036	-0.035	21.964	0.017	0.017	0.000	0.000	0.000	0.000
151	B	151	ASN	0	0.028	0.001	21.493	-0.063	-0.063	0.000	0.000	0.000	0.000
152	B	152	ILE	0	-0.030	0.002	19.536	0.029	0.029	0.000	0.000	0.000	0.000
153	B	153	ASP	-1	-0.933	-0.972	20.606	-0.308	-0.308	0.000	0.000	0.000	0.000
154	B	154	TYR	0	-0.016	-0.009	20.857	0.020	0.020	0.000	0.000	0.000	0.000
155	B	155	ASP	-1	-0.840	-0.920	21.618	-0.252	-0.252	0.000	0.000	0.000	0.000
156	B	156	CYS	0	-0.115	-0.031	24.373	0.029	0.029	0.000	0.000	0.000	0.000
157	B	157	VAL	0	-0.004	0.009	24.775	-0.025	-0.025	0.000	0.000	0.000	0.000
158	B	158	SER	0	-0.021	-0.027	25.419	0.029	0.029	0.000	0.000	0.000	0.000
159	B	159	PHE	0	0.037	0.013	26.718	-0.016	-0.016	0.000	0.000	0.000	0.000
160	B	160	CYS	0	0.016	0.015	27.198	0.005	0.005	0.000	0.000	0.000	0.000
161	B	161	TYR	0	-0.024	0.009	29.042	0.013	0.013	0.000	0.000	0.000	0.000
162	B	162	MET	0	0.035	0.036	30.941	-0.004	-0.004	0.000	0.000	0.000	0.000
163	B	163	HIS	0	0.023	0.021	31.941	0.004	0.004	0.000	0.000	0.000	0.000
164	B	164	HIS	1	0.781	0.890	33.795	0.132	0.132	0.000	0.000	0.000	0.000
165	B	165	MET	0	0.045	0.019	36.695	0.005	0.005	0.000	0.000	0.000	0.000
166	B	166	GLU	-1	-0.902	-0.944	35.406	-0.120	-0.120	0.000	0.000	0.000	0.000
167	B	167	LEU	0	-0.063	-0.029	35.690	0.008	0.008	0.000	0.000	0.000	0.000
168	B	168	PRO	0	0.045	0.009	37.513	-0.001	-0.001	0.000	0.000	0.000	0.000
169	B	169	THR	0	-0.056	-0.032	35.147	0.000	0.000	0.000	0.000	0.000	0.000
170	B	170	GLY	0	0.065	0.044	34.037	0.000	0.000	0.000	0.000	0.000	0.000
171	B	171	VAL	0	-0.053	-0.009	30.978	-0.011	-0.011	0.000	0.000	0.000	0.000
172	B	172	HIS	0	0.004	0.011	30.148	0.007	0.007	0.000	0.000	0.000	0.000
173	B	173	ALA	0	0.049	0.018	32.821	-0.003	-0.003	0.000	0.000	0.000	0.000
174	B	174	GLY	0	0.027	-0.003	34.393	0.001	0.001	0.000	0.000	0.000	0.000
175	B	175	THR	0	-0.041	-0.011	35.190	0.004	0.004	0.000	0.000	0.000	0.000
176	B	176	ASP	-1	-0.719	-0.852	33.670	-0.143	-0.143	0.000	0.000	0.000	0.000
177	B	177	LEU	0	-0.024	-0.021	32.106	0.005	0.005	0.000	0.000	0.000	0.000
178	B	178	GLU	-1	-0.953	-0.962	35.641	-0.118	-0.118	0.000	0.000	0.000	0.000
179	B	179	GLY	0	-0.019	-0.012	38.335	0.008	0.008	0.000	0.000	0.000	0.000
180	B	180	ASN	0	-0.002	-0.018	38.671	0.011	0.011	0.000	0.000	0.000	0.000
181	B	181	PHE	0	0.032	-0.002	37.450	-0.009	-0.009	0.000	0.000	0.000	0.000
182	B	182	TYR	0	-0.043	-0.029	31.460	0.003	0.003	0.000	0.000	0.000	0.000
183	B	183	GLY	0	0.040	0.019	35.601	0.001	0.001	0.000	0.000	0.000	0.000
184	B	184	PRO	0	-0.048	-0.020	37.425	0.002	0.002	0.000	0.000	0.000	0.000
185	B	185	PHE	0	-0.027	-0.009	35.638	0.005	0.005	0.000	0.000	0.000	0.000
186	B	186	VAL	0	0.014	0.002	40.778	-0.001	-0.001	0.000	0.000	0.000	0.000
187	B	187	ASP	-1	-0.773	-0.861	42.392	-0.090	-0.090	0.000	0.000	0.000	0.000
188	B	188	ARG	1	0.911	0.957	43.571	0.064	0.064	0.000	0.000	0.000	0.000
189	B	189	GLN	0	0.006	0.002	45.088	-0.005	-0.005	0.000	0.000	0.000	0.000
190	B	190	THR	0	-0.029	-0.017	45.316	0.005	0.005	0.000	0.000	0.000	0.000
191	B	191	ALA	0	-0.010	-0.009	45.268	-0.002	-0.002	0.000	0.000	0.000	0.000
192	B	192	GLN	0	-0.021	-0.003	41.705	0.001	0.001	0.000	0.000	0.000	0.000
193	B	193	ALA	0	0.031	-0.002	40.102	-0.002	-0.002	0.000	0.000	0.000	0.000
194	B	194	ALA	0	-0.029	-0.004	35.344	0.000	0.000	0.000	0.000	0.000	0.000
195	B	195	GLY	0	0.014	-0.001	36.960	0.006	0.006	0.000	0.000	0.000	0.000
196	B	196	THR	0	-0.028	-0.030	34.049	-0.003	-0.003	0.000	0.000	0.000	0.000
197	B	197	ASP	-1	-0.867	-0.929	28.690	-0.139	-0.139	0.000	0.000	0.000	0.000
198	B	198	THR	0	-0.045	-0.058	29.857	0.004	0.004	0.000	0.000	0.000	0.000
199	B	199	THR	0	-0.006	-0.004	23.788	-0.015	-0.015	0.000	0.000	0.000	0.000
200	B	200	ILE	0	-0.012	0.013	22.940	0.010	0.010	0.000	0.000	0.000	0.000
201	B	201	THR	0	0.020	-0.039	22.692	-0.014	-0.014	0.000	0.000	0.000	0.000
202	B	202	VAL	0	0.012	0.001	21.465	-0.003	-0.003	0.000	0.000	0.000	0.000
203	B	203	ASN	0	-0.009	-0.014	19.012	-0.017	-0.017	0.000	0.000	0.000	0.000
204	B	204	VAL	0	0.018	0.028	17.671	-0.028	-0.028	0.000	0.000	0.000	0.000
205	B	205	LEU	0	-0.013	-0.007	17.692	0.001	0.001	0.000	0.000	0.000	0.000
206	B	206	ALA	0	0.011	0.009	15.797	-0.001	-0.001	0.000	0.000	0.000	0.000
207	B	207	TRP	0	0.003	0.000	12.901	-0.032	-0.032	0.000	0.000	0.000	0.000
208	B	208	LEU	0	0.017	-0.002	12.967	-0.007	-0.007	0.000	0.000	0.000	0.000
209	B	209	TYR	0	-0.011	-0.024	13.678	0.035	0.035	0.000	0.000	0.000	0.000
210	B	210	ALA	0	0.025	0.019	9.358	-0.004	-0.004	0.000	0.000	0.000	0.000
211	B	211	ALA	0	0.002	0.012	8.639	-0.068	-0.068	0.000	0.000	0.000	0.000
212	B	212	VAL	0	-0.029	-0.008	9.417	0.125	0.125	0.000	0.000	0.000	0.000
213	B	213	ILE	0	-0.062	-0.025	6.467	0.115	0.115	0.000	0.000	0.000	0.000
214	B	214	ASN	0	-0.105	-0.069	4.014	-0.939	-0.602	0.002	-0.064	-0.274	0.000
215	B	215	GLY	0	0.002	0.013	5.681	0.443	0.443	0.000	0.000	0.000	0.000
216	B	216	ASP	-1	-0.902	-0.947	8.217	0.364	0.364	0.000	0.000	0.000	0.000
217	B	217	ARG	1	0.958	0.945	10.917	-0.292	-0.292	0.000	0.000	0.000	0.000
218	B	218	TRP	0	-0.030	-0.011	14.138	-0.030	-0.030	0.000	0.000	0.000	0.000
219	B	219	PHE	0	0.032	0.015	13.484	-0.013	-0.013	0.000	0.000	0.000	0.000
220	B	220	LEU	0	-0.023	0.003	16.027	-0.020	-0.020	0.000	0.000	0.000	0.000
221	B	221	ASN	0	0.035	0.015	19.499	0.015	0.015	0.000	0.000	0.000	0.000
222	B	222	ARG	1	0.921	0.953	23.181	-0.103	-0.103	0.000	0.000	0.000	0.000
223	B	223	PHE	0	-0.044	-0.006	25.885	-0.003	-0.003	0.000	0.000	0.000	0.000
224	B	224	THR	0	0.065	0.026	26.584	-0.004	-0.004	0.000	0.000	0.000	0.000
225	B	225	THR	0	-0.012	-0.004	27.877	0.002	0.002	0.000	0.000	0.000	0.000
226	B	226	THR	0	0.018	0.015	29.966	-0.005	-0.005	0.000	0.000	0.000	0.000
227	B	227	LEU	0	0.099	0.035	29.740	0.000	0.000	0.000	0.000	0.000	0.000
228	B	228	ASN	0	-0.014	-0.009	31.575	-0.006	-0.006	0.000	0.000	0.000	0.000
229	B	229	ASP	-1	-0.908	-0.956	33.126	-0.011	-0.011	0.000	0.000	0.000	0.000
230	B	230	PHE	0	-0.008	0.004	25.664	0.002	0.002	0.000	0.000	0.000	0.000
231	B	231	ASN	0	0.032	0.002	30.717	-0.008	-0.008	0.000	0.000	0.000	0.000
232	B	232	LEU	0	-0.032	-0.014	32.085	-0.001	-0.001	0.000	0.000	0.000	0.000
233	B	233	VAL	0	-0.029	-0.009	30.802	0.002	0.002	0.000	0.000	0.000	0.000
234	B	234	ALA	0	0.040	0.013	28.478	0.000	0.000	0.000	0.000	0.000	0.000
235	B	235	MET	0	0.021	0.020	30.328	-0.003	-0.003	0.000	0.000	0.000	0.000
236	B	236	LYS	1	0.890	0.943	33.381	0.020	0.020	0.000	0.000	0.000	0.000
237	B	237	TYR	0	-0.010	0.001	29.178	0.005	0.005	0.000	0.000	0.000	0.000
238	B	238	ASN	0	-0.024	-0.001	29.830	-0.006	-0.006	0.000	0.000	0.000	0.000
239	B	239	TYR	0	0.012	-0.005	23.116	-0.009	-0.009	0.000	0.000	0.000	0.000
240	B	240	GLU	-1	-0.871	-0.883	27.675	-0.100	-0.100	0.000	0.000	0.000	0.000
241	B	241	PRO	0	-0.012	0.015	28.762	0.002	0.002	0.000	0.000	0.000	0.000
242	B	242	LEU	0	-0.009	0.007	24.551	-0.012	-0.012	0.000	0.000	0.000	0.000
243	B	243	THR	0	-0.002	-0.011	28.408	0.010	0.010	0.000	0.000	0.000	0.000
244	B	244	GLN	0	0.025	-0.006	28.560	0.004	0.004	0.000	0.000	0.000	0.000
245	B	245	ASP	-1	-0.829	-0.909	28.816	-0.108	-0.108	0.000	0.000	0.000	0.000
246	B	246	HIS	0	-0.025	-0.028	24.990	-0.009	-0.009	0.000	0.000	0.000	0.000
247	B	247	VAL	0	-0.041	-0.025	23.915	-0.011	-0.011	0.000	0.000	0.000	0.000
248	B	248	ASP	-1	-0.835	-0.914	24.208	-0.101	-0.101	0.000	0.000	0.000	0.000
249	B	249	ILE	0	-0.085	-0.039	21.017	-0.013	-0.013	0.000	0.000	0.000	0.000
250	B	250	LEU	0	-0.026	-0.021	18.655	-0.029	-0.029	0.000	0.000	0.000	0.000
251	B	251	GLY	0	0.040	0.029	19.717	0.008	0.008	0.000	0.000	0.000	0.000
252	B	252	PRO	0	-0.033	-0.024	17.883	0.013	0.013	0.000	0.000	0.000	0.000
253	B	253	LEU	0	0.027	0.011	13.113	0.004	0.004	0.000	0.000	0.000	0.000
254	B	254	SER	0	-0.066	-0.064	16.029	0.031	0.031	0.000	0.000	0.000	0.000
255	B	255	ALA	0	0.003	-0.011	18.746	0.028	0.028	0.000	0.000	0.000	0.000
256	B	256	GLN	0	-0.042	-0.013	10.518	-0.032	-0.032	0.000	0.000	0.000	0.000
257	B	257	THR	0	-0.040	-0.040	12.711	0.048	0.048	0.000	0.000	0.000	0.000
258	B	258	GLY	0	-0.013	0.007	15.198	0.044	0.044	0.000	0.000	0.000	0.000
259	B	259	ILE	0	-0.011	0.007	16.227	0.022	0.022	0.000	0.000	0.000	0.000
260	B	260	ALA	0	0.059	0.080	19.737	-0.028	-0.028	0.000	0.000	0.000	0.000
261	B	261	VAL	0	0.069	0.035	21.541	0.003	0.003	0.000	0.000	0.000	0.000
262	B	262	LEU	0	0.001	-0.012	22.888	-0.001	-0.001	0.000	0.000	0.000	0.000
263	B	263	ASP	-1	-0.858	-0.930	22.795	0.025	0.025	0.000	0.000	0.000	0.000
264	B	264	MET	0	-0.033	-0.005	16.569	0.016	0.016	0.000	0.000	0.000	0.000
265	B	265	CYS	0	-0.048	-0.025	21.444	-0.005	-0.005	0.000	0.000	0.000	0.000
266	B	266	ALA	0	0.002	0.004	24.383	0.003	0.003	0.000	0.000	0.000	0.000
267	B	267	SER	0	-0.019	-0.010	20.415	0.014	0.014	0.000	0.000	0.000	0.000
268	B	268	LEU	0	0.002	0.002	21.457	0.004	0.004	0.000	0.000	0.000	0.000
269	B	269	LYS	1	0.900	0.946	22.886	0.010	0.010	0.000	0.000	0.000	0.000
270	B	270	GLU	-1	-0.882	-0.948	24.594	0.042	0.042	0.000	0.000	0.000	0.000
271	B	271	LEU	0	-0.010	0.000	19.080	0.004	0.004	0.000	0.000	0.000	0.000
272	B	272	LEU	0	-0.057	-0.015	23.647	-0.001	-0.001	0.000	0.000	0.000	0.000
273	B	273	GLN	0	-0.055	-0.024	26.443	0.003	0.003	0.000	0.000	0.000	0.000
274	B	274	ASN	0	-0.015	0.004	26.130	-0.001	-0.001	0.000	0.000	0.000	0.000
275	B	275	GLY	0	-0.020	-0.009	24.857	0.007	0.007	0.000	0.000	0.000	0.000
276	B	276	MET	0	-0.011	-0.015	17.279	0.006	0.006	0.000	0.000	0.000	0.000
277	B	277	ASN	0	-0.083	-0.047	21.261	0.029	0.029	0.000	0.000	0.000	0.000
278	B	278	GLY	0	0.010	0.007	22.038	0.015	0.015	0.000	0.000	0.000	0.000
279	B	279	ARG	1	0.888	0.966	17.436	-0.123	-0.123	0.000	0.000	0.000	0.000
280	B	280	THR	0	-0.024	-0.020	14.042	-0.023	-0.023	0.000	0.000	0.000	0.000
281	B	281	ILE	0	0.008	0.005	12.711	0.051	0.051	0.000	0.000	0.000	0.000
282	B	282	LEU	0	-0.006	0.001	7.681	-0.075	-0.075	0.000	0.000	0.000	0.000
283	B	283	GLY	0	-0.041	-0.010	10.193	-0.091	-0.091	0.000	0.000	0.000	0.000
284	B	284	SER	0	-0.040	-0.074	12.021	-0.024	-0.024	0.000	0.000	0.000	0.000
285	B	285	ALA	0	0.017	0.001	15.341	0.037	0.037	0.000	0.000	0.000	0.000
286	B	286	LEU	0	-0.030	-0.008	18.321	0.017	0.017	0.000	0.000	0.000	0.000
287	B	287	LEU	0	0.000	-0.006	17.994	-0.014	-0.014	0.000	0.000	0.000	0.000
288	B	288	GLU	-1	-0.796	-0.823	15.445	-0.240	-0.240	0.000	0.000	0.000	0.000
289	B	289	ASP	-1	-0.753	-0.881	18.181	-0.208	-0.208	0.000	0.000	0.000	0.000
290	B	290	GLU	-1	-0.896	-0.957	18.540	-0.283	-0.283	0.000	0.000	0.000	0.000
291	B	291	PHE	0	-0.008	-0.021	12.764	-0.079	-0.079	0.000	0.000	0.000	0.000
292	B	292	THR	0	0.018	0.013	16.334	0.037	0.037	0.000	0.000	0.000	0.000
293	B	293	PRO	0	0.064	0.006	16.009	-0.062	-0.062	0.000	0.000	0.000	0.000
294	B	294	PHE	0	0.043	0.012	15.302	-0.059	-0.059	0.000	0.000	0.000	0.000
295	B	295	ASP	-1	-0.753	-0.819	14.522	-0.588	-0.588	0.000	0.000	0.000	0.000
296	B	296	VAL	0	-0.027	-0.008	10.452	-0.176	-0.176	0.000	0.000	0.000	0.000
297	B	297	VAL	0	0.011	0.008	10.379	-0.171	-0.171	0.000	0.000	0.000	0.000
298	B	298	ARG	1	0.880	0.935	11.458	0.608	0.608	0.000	0.000	0.000	0.000
299	B	299	GLN	0	0.032	0.028	6.982	-0.427	-0.427	0.000	0.000	0.000	0.000
300	B	300	CYS	0	-0.053	-0.029	6.286	-0.548	-0.548	0.000	0.000	0.000	0.000
301	B	301	SER	0	-0.025	-0.007	7.138	0.112	0.112	0.000	0.000	0.000	0.000
302	B	302	GLY	0	-0.020	0.010	8.680	0.071	0.071	0.000	0.000	0.000	0.000
303	B	303	VAL	0	-0.049	-0.029	9.194	0.196	0.196	0.000	0.000	0.000	0.000
304	B	304	THR	0	-0.035	-0.013	12.925	-0.032	-0.032	0.000	0.000	0.000	0.000
305	B	305	PHE	0	-0.024	-0.031	14.859	0.034	0.034	0.000	0.000	0.000	0.000
306	B	306	GLN	-1	-0.912	-0.939	18.186	-0.287	-0.287	0.000	0.000	0.000	0.000
307	B	401	HOH	0	0.027	0.027	36.509	0.001	0.001	0.000	0.000	0.000	0.000
308	B	402	HOH	0	-0.007	-0.019	18.099	-0.019	-0.019	0.000	0.000	0.000	0.000
309	B	403	HOH	0	-0.022	-0.012	29.133	-0.001	-0.001	0.000	0.000	0.000	0.000
310	B	404	HOH	0	0.020	0.007	36.069	-0.002	-0.002	0.000	0.000	0.000	0.000
311	B	405	HOH	0	-0.001	0.001	21.589	-0.006	-0.006	0.000	0.000	0.000	0.000
312	B	406	HOH	0	0.018	0.005	39.857	0.000	0.000	0.000	0.000	0.000	0.000
313	B	407	HOH	0	-0.015	-0.004	12.262	0.032	0.032	0.000	0.000	0.000	0.000

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