FMO DATABASE

FMODB ID: 1JK4Z

Calculation Name: 7JFQ-A-Xray89

Preferred Name:

Target Type:

Ligand Name: 1,2-ethanediol

ligand 3-letter code: EDO

PDB ID: 7JFQ

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2020-08-20

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	328
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4364965.941717
FMO2-HF: Nuclear repulsion	4241603.615757
FMO2-HF: Total energy	-123362.32596
FMO2-MP2: Total energy	-123709.493369

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.
-5.8	-1.917	0.164	-2.033	-2.013	-0.001

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 : 0.000 / 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	A	3	PHE	0	0.001	-0.010	3.725	-2.767	-0.635	-0.003	-1.160	-0.969	0.006
4	A	4	ARG	1	0.938	0.959	6.369	1.574	1.574	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.904	0.965	9.659	0.485	0.485	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.011	-0.002	8.259	0.049	0.049	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.025	0.022	13.297	0.074	0.074	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.006	-0.010	15.406	-0.094	-0.094	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.008	-0.004	16.060	0.039	0.039	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.017	-0.026	18.601	0.023	0.023	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.036	0.031	22.056	0.037	0.037	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.884	0.947	22.163	0.397	0.397	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.054	0.034	25.028	0.027	0.027	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.842	-0.903	23.941	-0.318	-0.318	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.077	-0.023	28.084	0.020	0.020	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.033	-0.013	30.000	0.017	0.017	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.051	0.010	30.151	0.006	0.006	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.002	-0.001	33.036	0.006	0.006	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.009	0.001	36.668	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.024	-0.018	39.004	0.006	0.006	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.040	0.023	41.845	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.038	-0.005	44.879	0.004	0.004	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.013	0.000	47.899	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.001	-0.015	48.845	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.042	-0.002	43.784	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.009	-0.020	40.471	0.002	0.002	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.044	-0.018	38.385	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.047	-0.031	34.466	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.023	0.004	36.513	0.005	0.005	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.012	-0.001	31.125	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.016	-0.014	34.908	0.007	0.007	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.002	-0.004	32.019	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.786	-0.890	36.086	-0.142	-0.142	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.859	-0.904	38.681	-0.111	-0.111	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.001	0.000	40.171	0.008	0.008	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.003	-0.005	38.587	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.009	0.004	36.784	0.010	0.010	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.011	-0.001	37.586	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.042	0.027	37.419	0.005	0.005	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.864	0.900	40.080	0.101	0.101	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.037	-0.037	39.445	0.008	0.008	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.027	0.014	42.711	0.003	0.003	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.068	-0.044	44.358	0.004	0.004	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.070	-0.021	46.529	0.006	0.006	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.014	-0.027	47.520	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.020	-0.023	46.854	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.958	-0.976	48.406	-0.062	-0.062	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.742	-0.840	49.944	-0.072	-0.072	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.000	0.002	43.179	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.007	0.010	47.446	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.065	-0.049	49.665	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.006	0.037	47.453	0.003	0.003	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.024	0.010	50.763	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.055	-0.023	45.239	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.883	-0.953	50.538	-0.079	-0.079	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.857	-0.912	53.034	-0.061	-0.061	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.011	-0.008	50.721	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.027	-0.020	49.239	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.039	-0.012	52.445	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.827	0.904	55.714	0.065	0.065	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.863	0.964	50.748	0.078	0.078	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.012	-0.035	54.012	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.029	0.003	51.005	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.039	0.018	50.585	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.028	0.010	51.895	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.006	0.009	46.182	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.011	0.004	45.463	0.001	0.001	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.017	-0.003	41.197	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.019	-0.011	41.439	0.005	0.005	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.077	0.041	37.974	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.021	0.009	37.456	0.002	0.002	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.040	-0.028	38.146	0.002	0.002	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.008	-0.001	41.285	0.007	0.007	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.023	-0.004	42.505	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.015	0.015	40.143	0.002	0.002	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.984	1.002	44.789	0.080	0.080	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.021	0.015	45.907	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.061	-0.042	48.250	0.006	0.006	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.012	-0.012	49.115	0.004	0.004	0.000	0.000	0.000	0.000
80	A	80	HIS	1	0.871	0.933	47.684	0.079	0.079	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.035	-0.001	46.961	0.003	0.003	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.013	0.023	45.891	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.000	0.015	41.346	0.004	0.004	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.032	-0.010	41.714	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.029	0.002	40.568	0.006	0.006	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.015	0.015	38.068	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.034	-0.021	41.423	0.008	0.008	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.899	0.945	41.410	0.106	0.106	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.017	-0.021	42.826	0.008	0.008	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.849	0.925	43.480	0.098	0.098	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.000	-0.013	42.184	0.005	0.005	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.894	-0.958	45.447	-0.095	-0.095	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.030	-0.010	41.897	0.002	0.002	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.007	-0.010	40.152	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.026	-0.018	33.788	0.003	0.003	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.010	0.003	36.389	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.910	0.958	31.017	0.195	0.195	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.022	0.025	31.394	-0.015	-0.015	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.026	0.000	28.069	0.000	0.000	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.892	0.926	27.542	0.246	0.246	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.070	-0.045	28.593	-0.023	-0.023	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.935	0.954	26.886	0.260	0.260	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.013	0.012	30.473	-0.013	-0.013	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.018	-0.015	27.557	0.006	0.006	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.823	0.884	31.002	0.143	0.143	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.052	-0.018	25.817	0.000	0.000	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.013	-0.011	27.301	0.023	0.023	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.015	0.005	26.786	-0.019	-0.019	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.047	0.016	24.050	0.003	0.003	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.004	0.011	22.111	-0.020	-0.020	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.036	-0.034	17.971	0.019	0.019	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.001	0.001	21.026	0.005	0.005	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.015	0.012	19.176	-0.036	-0.036	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.014	0.012	21.442	0.037	0.037	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.008	0.009	23.621	-0.025	-0.025	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.054	0.046	25.644	0.027	0.027	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.041	0.004	28.011	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.053	0.020	30.255	0.013	0.013	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.001	0.004	34.225	0.000	0.000	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.030	0.016	35.064	0.004	0.004	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.075	-0.021	32.543	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.004	-0.025	27.383	0.000	0.000	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.074	-0.043	27.820	0.006	0.006	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.035	0.008	23.762	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.014	-0.009	20.014	0.016	0.016	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.009	0.001	19.412	-0.028	-0.028	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.043	0.033	16.598	0.015	0.015	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.056	-0.008	19.245	0.031	0.031	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.052	0.019	21.112	-0.016	-0.016	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.006	0.023	22.738	0.027	0.027	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.717	0.814	22.986	0.209	0.209	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.027	0.011	26.428	0.006	0.006	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.051	-0.005	29.514	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.018	-0.024	30.922	0.006	0.006	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.023	-0.011	30.823	0.002	0.002	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.008	0.002	26.400	-0.012	-0.012	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.887	0.940	25.120	0.195	0.195	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.011	0.010	24.960	-0.025	-0.025	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.026	-0.020	25.876	0.016	0.016	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.034	-0.022	27.648	-0.014	-0.014	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.055	0.039	30.942	0.012	0.012	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.051	0.020	34.002	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.049	0.019	36.763	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.026	-0.016	32.092	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.031	0.002	33.508	-0.009	-0.009	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.050	0.007	35.123	0.003	0.003	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.057	-0.020	29.638	-0.009	-0.009	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.001	-0.009	28.227	0.006	0.006	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.025	-0.025	25.907	-0.021	-0.021	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.025	-0.031	21.582	0.020	0.020	0.000	0.000	0.000	0.000
151	A	151	ASN	0	-0.001	-0.012	20.656	-0.064	-0.064	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.054	-0.020	19.959	0.040	0.040	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.910	-0.951	19.908	-0.397	-0.397	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.034	0.005	19.528	0.057	0.057	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.783	-0.889	21.048	-0.269	-0.269	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.079	-0.021	24.276	0.028	0.028	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.005	0.000	24.481	-0.026	-0.026	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.046	-0.027	25.229	0.036	0.036	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.048	0.010	26.309	-0.021	-0.021	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.017	0.010	26.512	0.006	0.006	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.009	0.020	28.311	0.013	0.013	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.016	0.026	30.192	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.033	0.015	31.323	0.004	0.004	0.000	0.000	0.000	0.000
164	A	164	HIS	0	0.005	0.004	33.130	0.014	0.014	0.000	0.000	0.000	0.000
165	A	165	MET	0	0.001	0.014	35.658	0.009	0.009	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.858	-0.912	33.702	-0.148	-0.148	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.031	-0.008	35.427	0.010	0.010	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.031	0.002	36.912	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.043	-0.028	35.005	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.022	0.022	33.590	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.046	-0.005	30.094	-0.012	-0.012	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.030	-0.033	29.926	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.037	0.014	31.873	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.026	-0.003	33.619	0.001	0.001	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.030	-0.001	34.386	0.005	0.005	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.721	-0.841	32.917	-0.163	-0.163	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.017	-0.014	31.637	0.007	0.007	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.935	-0.958	35.261	-0.122	-0.122	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.005	0.001	37.517	0.009	0.009	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.003	-0.009	38.015	0.013	0.013	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.049	0.002	36.719	-0.010	-0.010	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.061	-0.013	30.709	0.003	0.003	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.057	0.016	34.674	0.002	0.002	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.056	-0.025	36.377	0.002	0.002	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.030	0.003	34.797	0.006	0.006	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.021	0.012	39.892	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.710	-0.786	41.319	-0.105	-0.105	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.920	0.970	42.640	0.079	0.079	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.006	0.001	43.998	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	190	THR	0	0.013	-0.009	44.544	0.005	0.005	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.027	-0.006	44.364	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	192	GLN	0	-0.006	-0.002	41.369	0.000	0.000	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.004	-0.001	39.316	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.016	0.007	34.379	0.000	0.000	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.023	0.014	36.526	0.006	0.006	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.011	-0.013	33.888	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.781	-0.880	28.374	-0.163	-0.163	0.000	0.000	0.000	0.000
198	A	198	THR	0	0.018	0.012	28.680	0.012	0.012	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.028	-0.007	23.152	-0.015	-0.015	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.021	-0.006	22.216	0.011	0.011	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.025	-0.027	21.745	-0.020	-0.020	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.027	0.006	20.303	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.021	0.010	18.076	-0.023	-0.023	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.023	0.014	16.851	-0.036	-0.036	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.004	-0.003	16.742	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.012	0.013	14.811	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.004	0.002	12.147	-0.033	-0.033	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.016	0.007	12.017	-0.013	-0.013	0.000	0.000	0.000	0.000
209	A	209	TYR	0	0.008	-0.026	12.490	0.046	0.046	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.015	0.011	8.457	0.015	0.015	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.017	-0.008	7.691	-0.081	-0.081	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.007	-0.001	8.129	0.191	0.191	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.034	-0.010	5.514	0.208	0.208	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.061	-0.042	3.194	-2.695	-0.988	0.167	-0.864	-1.010	-0.007
215	A	215	GLY	0	-0.014	0.003	4.631	0.748	0.792	0.000	-0.009	-0.034	0.000
216	A	216	ASP	-1	-0.894	-0.950	7.206	0.395	0.395	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.972	0.961	9.510	-0.821	-0.821	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.070	-0.035	12.616	-0.042	-0.042	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.019	0.013	12.621	-0.017	-0.017	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.002	0.022	14.386	-0.033	-0.033	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.003	-0.014	18.025	0.022	0.022	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.935	0.964	21.736	-0.104	-0.104	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.057	-0.026	24.184	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.060	0.000	24.623	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.065	-0.040	26.368	0.002	0.002	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.001	-0.013	28.804	-0.006	-0.006	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.083	0.028	27.681	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.010	-0.002	30.136	-0.008	-0.008	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.837	-0.896	31.920	-0.012	-0.012	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.053	-0.030	24.398	0.002	0.002	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.043	0.011	29.320	-0.008	-0.008	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.026	0.001	30.961	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.040	-0.020	28.953	0.001	0.001	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.027	0.011	27.916	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.033	0.014	29.267	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.898	0.960	32.542	0.022	0.022	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.005	-0.007	28.207	0.004	0.004	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.048	-0.025	29.102	-0.006	-0.006	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.020	0.005	21.969	-0.012	-0.012	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.880	-0.889	26.002	-0.159	-0.159	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.019	-0.007	27.820	0.000	0.000	0.000	0.000	0.000	0.000
242	A	242	LEU	0	0.010	0.009	23.484	-0.012	-0.012	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.031	-0.014	27.403	0.013	0.013	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.002	-0.028	27.194	0.002	0.002	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.847	-0.918	27.156	-0.125	-0.125	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.006	0.012	23.735	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.033	-0.020	22.643	-0.014	-0.014	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.839	-0.913	22.768	-0.110	-0.110	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.057	-0.025	19.870	-0.016	-0.016	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.044	-0.022	17.477	-0.035	-0.035	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.024	0.024	18.236	0.007	0.007	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.005	-0.016	16.340	0.020	0.020	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.024	0.017	11.966	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.044	-0.029	14.717	0.046	0.046	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.025	-0.018	17.364	0.039	0.039	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.045	-0.016	9.030	-0.019	-0.019	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.038	-0.045	11.631	0.071	0.071	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.005	0.020	14.050	0.056	0.056	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.016	0.005	14.964	0.013	0.013	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.053	0.059	18.513	-0.039	-0.039	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.062	0.028	20.275	0.003	0.003	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.008	-0.012	21.650	0.000	0.000	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.811	-0.894	21.464	0.037	0.037	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.007	0.013	14.923	0.019	0.019	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.072	-0.040	20.116	-0.007	-0.007	0.000	0.000	0.000	0.000
266	A	266	ALA	0	-0.021	-0.003	23.170	0.002	0.002	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.018	0.012	19.383	0.017	0.017	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.015	0.004	20.335	0.004	0.004	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.890	0.948	21.751	0.007	0.007	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.863	-0.916	23.447	0.080	0.080	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.006	0.003	18.095	0.002	0.002	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.062	-0.020	22.717	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.052	-0.020	25.514	0.004	0.004	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.024	-0.007	25.464	-0.004	-0.004	0.000	0.000	0.000	0.000
275	A	275	GLY	0	-0.003	0.011	24.271	0.006	0.006	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.026	-0.021	17.098	0.005	0.005	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.068	-0.036	20.871	0.027	0.027	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.014	0.010	21.898	0.017	0.017	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.903	0.976	15.755	-0.257	-0.257	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.017	0.001	13.452	-0.024	-0.024	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.028	-0.005	12.233	0.069	0.069	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.034	-0.016	6.939	-0.097	-0.097	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.033	-0.006	9.923	-0.110	-0.110	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.016	0.001	12.171	0.002	0.002	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.021	-0.005	15.230	0.048	0.048	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.051	-0.018	18.088	0.018	0.018	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.010	-0.023	17.634	-0.022	-0.022	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.807	-0.878	14.858	-0.359	-0.359	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.740	-0.827	17.444	-0.242	-0.242	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.775	-0.874	17.947	-0.294	-0.294	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.046	-0.023	11.809	-0.070	-0.070	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.005	-0.015	15.614	0.048	0.048	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.057	0.004	15.058	-0.079	-0.079	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.030	0.015	14.565	-0.055	-0.055	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.760	-0.828	13.622	-0.670	-0.670	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.003	0.004	9.700	-0.207	-0.207	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.063	0.033	9.640	-0.204	-0.204	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.872	0.951	10.775	0.623	0.623	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.002	0.001	6.557	-0.431	-0.431	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.077	-0.047	5.807	-0.743	-0.743	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.074	-0.052	6.874	0.206	0.206	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.007	0.007	8.735	0.092	0.092	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.042	-0.021	9.184	0.185	0.185	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.003	-0.001	12.918	-0.074	-0.074	0.000	0.000	0.000	0.000
305	A	305	PHE	-1	-0.953	-0.972	14.545	-0.404	-0.404	0.000	0.000	0.000	0.000
306	A	509	HOH	0	-0.008	-0.024	28.817	0.002	0.002	0.000	0.000	0.000	0.000
307	A	510	HOH	0	-0.033	-0.042	24.935	-0.004	-0.004	0.000	0.000	0.000	0.000
308	A	522	HOH	0	-0.010	-0.008	46.773	0.000	0.000	0.000	0.000	0.000	0.000
309	A	543	HOH	0	-0.011	-0.004	21.645	-0.004	-0.004	0.000	0.000	0.000	0.000
310	A	544	HOH	0	0.027	0.014	23.309	0.006	0.006	0.000	0.000	0.000	0.000
311	A	548	HOH	0	-0.050	-0.040	20.262	0.002	0.002	0.000	0.000	0.000	0.000
312	A	551	HOH	0	-0.058	-0.052	28.992	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	554	HOH	0	-0.037	-0.041	23.920	0.008	0.008	0.000	0.000	0.000	0.000
314	A	556	HOH	0	-0.062	-0.048	21.000	0.003	0.003	0.000	0.000	0.000	0.000
315	A	585	HOH	0	-0.024	-0.045	16.286	-0.020	-0.020	0.000	0.000	0.000	0.000
316	A	598	HOH	0	-0.047	-0.035	25.811	-0.004	-0.004	0.000	0.000	0.000	0.000
317	A	600	HOH	0	-0.018	-0.026	33.263	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	604	HOH	0	-0.041	-0.040	40.792	0.001	0.001	0.000	0.000	0.000	0.000
319	A	614	HOH	0	-0.005	-0.044	43.135	0.001	0.001	0.000	0.000	0.000	0.000
320	A	619	HOH	0	0.007	-0.004	31.831	0.001	0.001	0.000	0.000	0.000	0.000
321	A	621	HOH	0	0.004	-0.007	41.293	-0.003	-0.003	0.000	0.000	0.000	0.000
322	A	622	HOH	0	-0.001	-0.007	41.660	0.000	0.000	0.000	0.000	0.000	0.000
323	A	650	HOH	0	0.005	-0.009	22.398	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	659	HOH	0	0.028	0.012	33.704	0.000	0.000	0.000	0.000	0.000	0.000
325	A	662	HOH	0	0.034	0.020	24.968	-0.003	-0.003	0.000	0.000	0.000	0.000
326	A	663	HOH	0	-0.017	-0.017	13.827	-0.029	-0.029	0.000	0.000	0.000	0.000
327	A	665	HOH	0	0.026	0.015	22.323	0.006	0.006	0.000	0.000	0.000	0.000
328	A	687	HOH	0	-0.007	-0.014	17.764	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 )