FMO DATABASE

FMODB ID: 9Y9Q2

Calculation Name: 7JFQ-A-Xray170

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: 2020-11-02

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4364020.163488
FMO2-HF: Nuclear repulsion	4240658.565567
FMO2-HF: Total energy	-123361.597921
FMO2-MP2: Total energy	-123708.753566

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.
-5.386	-1.8	0.183	-1.892	-1.874	-0.004

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 : -0.015 / q_NPA : -0.012

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	0.017	-0.004	3.731	-2.824	-0.960	0.001	-0.982	-0.882	0.004
4	A	4	ARG	1	0.935	0.951	6.374	1.339	1.339	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.960	0.999	9.664	0.379	0.379	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.017	-0.002	8.445	0.019	0.019	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.003	0.002	13.303	0.067	0.067	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.017	-0.012	15.578	-0.092	-0.092	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.015	0.001	16.401	0.039	0.039	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.002	-0.033	18.745	0.026	0.026	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.030	0.030	22.119	0.035	0.035	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.949	0.967	23.577	0.336	0.336	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.043	0.027	25.249	0.026	0.026	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.831	-0.897	24.026	-0.292	-0.292	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.071	-0.019	28.096	0.019	0.019	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.041	-0.016	30.358	0.015	0.015	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.052	0.004	30.209	0.007	0.007	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.000	0.001	33.074	0.006	0.006	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.018	0.007	36.643	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.017	-0.014	38.921	0.005	0.005	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.041	0.027	41.826	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.035	-0.003	44.797	0.004	0.004	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.025	-0.005	47.863	0.002	0.002	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.001	-0.017	48.620	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.032	0.006	43.623	0.000	0.000	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.001	-0.014	40.215	0.001	0.001	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.055	-0.023	38.321	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.048	-0.027	34.273	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.022	0.003	36.496	0.005	0.005	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.009	0.001	31.450	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.021	-0.014	35.105	0.007	0.007	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.010	-0.012	32.347	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.829	-0.915	36.316	-0.137	-0.137	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.893	-0.938	38.899	-0.110	-0.110	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.024	-0.012	40.408	0.008	0.008	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.001	-0.005	38.864	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.010	0.003	36.996	0.010	0.010	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.011	0.000	37.806	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.039	0.025	37.411	0.005	0.005	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.844	0.901	40.086	0.091	0.091	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.053	-0.031	39.332	0.008	0.008	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.012	0.006	42.760	0.003	0.003	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.065	-0.046	44.386	0.004	0.004	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.075	-0.017	46.586	0.005	0.005	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.005	0.001	47.525	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.017	-0.025	47.348	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.965	-0.975	48.412	-0.053	-0.053	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.742	-0.867	49.967	-0.063	-0.063	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.015	-0.005	43.092	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.021	-0.002	47.451	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.088	-0.053	49.670	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.011	0.042	47.457	0.002	0.002	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.028	0.013	50.768	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.055	-0.024	45.203	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.893	-0.954	50.544	-0.071	-0.071	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.908	-0.939	53.039	-0.054	-0.054	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.013	-0.001	50.569	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.031	-0.023	49.446	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.047	-0.012	52.471	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.854	0.923	55.744	0.058	0.058	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.905	0.973	50.975	0.070	0.070	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.011	-0.015	54.137	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.036	0.007	51.169	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.028	0.013	50.687	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.043	-0.013	51.899	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	PHE	0	-0.010	-0.001	46.388	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.006	0.018	45.382	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.026	0.002	41.232	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.031	-0.022	41.290	0.003	0.003	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.075	0.040	37.921	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.022	0.009	37.290	0.002	0.002	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.036	-0.023	37.948	0.005	0.005	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.004	-0.001	41.128	0.007	0.007	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.014	-0.001	42.423	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.015	0.014	40.243	0.002	0.002	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.980	1.003	44.840	0.077	0.077	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.039	0.026	46.139	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.064	-0.045	48.414	0.005	0.005	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.021	-0.015	49.372	0.003	0.003	0.000	0.000	0.000	0.000
80	A	80	HIS	1	0.896	0.938	47.925	0.074	0.074	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.041	-0.008	47.218	0.003	0.003	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.043	0.041	45.976	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.006	0.001	41.455	0.001	0.001	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.039	-0.011	41.718	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.035	-0.012	40.553	0.005	0.005	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.006	0.013	38.150	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.010	-0.012	41.428	0.007	0.007	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.925	0.969	41.633	0.102	0.102	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.012	-0.019	43.073	0.008	0.008	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.918	0.971	43.726	0.092	0.092	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.005	-0.015	42.442	0.005	0.005	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.909	-0.961	45.686	-0.091	-0.091	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.022	-0.008	42.065	0.001	0.001	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.007	-0.008	40.335	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.028	-0.021	34.021	0.003	0.003	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.012	0.004	36.611	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.904	0.952	31.218	0.185	0.185	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.030	0.026	31.629	-0.015	-0.015	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.041	-0.006	28.299	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	100	LYS	1	1.014	1.000	28.443	0.230	0.230	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.021	-0.009	28.774	-0.020	-0.020	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.921	0.948	27.500	0.253	0.253	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.014	0.017	30.652	-0.012	-0.012	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.025	-0.019	27.609	0.004	0.004	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.834	0.902	31.007	0.133	0.133	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.058	-0.022	25.792	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.018	-0.009	27.268	0.022	0.022	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.011	-0.001	26.790	-0.017	-0.017	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.051	0.021	24.058	0.002	0.002	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.007	-0.003	22.118	-0.018	-0.018	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.052	-0.044	17.897	0.021	0.021	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.015	-0.011	21.031	0.001	0.001	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.006	0.007	19.137	-0.029	-0.029	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.032	0.020	21.447	0.032	0.032	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.010	0.009	23.612	-0.022	-0.022	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.043	0.039	25.630	0.025	0.025	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.019	0.016	27.868	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.041	0.022	30.104	0.013	0.013	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.005	0.002	33.997	0.002	0.002	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.027	0.013	34.955	0.003	0.003	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.071	-0.023	32.192	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.009	-0.030	27.227	0.001	0.001	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.075	-0.030	27.607	0.006	0.006	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.041	0.010	23.547	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.019	-0.012	19.933	0.012	0.012	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.006	0.004	19.406	-0.021	-0.021	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.053	0.037	16.560	0.008	0.008	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.019	0.003	19.251	0.026	0.026	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.011	0.011	21.146	-0.019	-0.019	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.012	0.021	22.743	0.026	0.026	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.730	0.838	22.892	0.167	0.167	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.028	0.011	26.466	0.003	0.003	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.035	0.006	29.519	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.031	-0.030	30.918	0.005	0.005	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.032	-0.021	30.782	0.001	0.001	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.022	0.007	26.376	-0.011	-0.011	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.959	0.968	25.074	0.140	0.140	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.017	0.018	24.965	-0.021	-0.021	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.056	-0.035	25.945	0.019	0.019	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.002	-0.015	27.654	-0.015	-0.015	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.049	0.034	30.948	0.012	0.012	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.051	0.014	33.970	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.043	0.014	36.550	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.023	-0.008	32.084	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.030	0.002	33.488	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.047	0.000	35.189	0.002	0.002	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.060	-0.021	29.657	-0.009	-0.009	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.004	-0.006	28.364	0.006	0.006	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.022	-0.023	25.914	-0.019	-0.019	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.028	-0.031	21.865	0.018	0.018	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.012	-0.003	20.694	-0.062	-0.062	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.048	-0.017	20.144	0.040	0.040	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.922	-0.956	20.063	-0.407	-0.407	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.011	0.000	19.809	0.057	0.057	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.847	-0.924	21.177	-0.275	-0.275	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.136	-0.061	24.409	0.030	0.030	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.028	0.007	24.645	-0.025	-0.025	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.046	-0.025	25.409	0.035	0.035	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.054	0.012	26.480	-0.018	-0.018	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.019	0.011	26.479	0.005	0.005	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.027	0.008	28.324	0.014	0.014	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.015	0.028	30.198	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.045	0.027	31.335	0.003	0.003	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.008	0.001	33.135	0.012	0.012	0.000	0.000	0.000	0.000
165	A	165	MET	0	0.015	0.014	35.669	0.007	0.007	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.869	-0.927	33.789	-0.122	-0.122	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.032	-0.010	35.171	0.008	0.008	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.030	0.002	36.917	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.046	-0.027	35.022	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.025	0.021	33.596	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.053	-0.006	30.170	-0.010	-0.010	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.032	-0.024	29.800	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.035	0.015	31.878	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.027	-0.005	33.623	0.001	0.001	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.027	0.000	34.392	0.004	0.004	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.733	-0.857	32.930	-0.152	-0.152	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.015	-0.018	31.974	0.006	0.006	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.972	-0.972	35.267	-0.120	-0.120	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.008	-0.006	37.521	0.009	0.009	0.000	0.000	0.000	0.000
180	A	180	ASN	0	0.017	0.003	38.128	0.012	0.012	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.040	-0.006	36.724	-0.010	-0.010	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.064	-0.021	30.730	0.001	0.001	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.054	0.012	34.679	0.003	0.003	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.050	-0.023	36.381	0.001	0.001	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.027	0.002	34.865	0.005	0.005	0.000	0.000	0.000	0.000
186	A	186	VAL	0	-0.008	-0.007	39.897	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.712	-0.834	41.332	-0.093	-0.093	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.955	0.979	42.645	0.071	0.071	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.013	0.000	44.003	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	190	THR	0	0.023	-0.005	44.548	0.006	0.006	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.031	-0.008	44.370	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	192	GLN	0	-0.004	0.000	41.233	0.000	0.000	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.006	-0.001	39.322	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.010	0.004	34.396	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.018	0.011	36.530	0.006	0.006	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.013	-0.016	33.914	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.779	-0.872	28.319	-0.130	-0.130	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.032	-0.007	29.288	0.008	0.008	0.000	0.000	0.000	0.000
199	A	199	THR	0	0.004	0.003	23.241	-0.012	-0.012	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.010	0.000	22.196	0.007	0.007	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.015	-0.038	21.748	-0.015	-0.015	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.030	0.008	20.255	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.020	0.011	18.077	-0.027	-0.027	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.015	0.016	16.854	-0.027	-0.027	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.002	-0.007	16.744	0.004	0.004	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.012	0.014	14.734	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.004	0.000	12.201	-0.034	-0.034	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.018	0.008	12.019	0.011	0.011	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.003	-0.029	12.352	0.057	0.057	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.014	0.010	8.429	0.007	0.007	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.018	-0.008	7.621	-0.032	-0.032	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.011	-0.003	8.019	0.218	0.218	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.038	-0.014	5.524	0.191	0.191	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.055	-0.037	3.071	-2.247	-0.559	0.182	-0.901	-0.968	-0.008
215	A	215	GLY	0	-0.026	0.001	4.580	0.924	0.958	0.000	-0.009	-0.024	0.000
216	A	216	ASP	-1	-0.876	-0.940	7.130	0.673	0.673	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.975	0.963	9.479	-0.865	-0.865	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.084	-0.043	12.545	-0.066	-0.066	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.016	0.010	12.536	-0.028	-0.028	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.002	0.015	14.165	-0.038	-0.038	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.010	0.002	17.924	0.017	0.017	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.927	0.957	21.614	-0.120	-0.120	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.063	-0.034	24.066	-0.006	-0.006	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.065	0.015	24.477	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.069	-0.044	26.289	0.004	0.004	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.024	0.028	28.635	-0.007	-0.007	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.078	0.024	27.753	0.001	0.001	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.029	-0.027	30.136	-0.007	-0.007	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.857	-0.936	32.018	0.001	0.001	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.068	-0.032	24.629	0.003	0.003	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.056	0.015	29.281	-0.005	-0.005	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.028	0.002	30.963	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.046	-0.022	28.485	0.002	0.002	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.030	0.011	27.782	0.000	0.000	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.038	0.021	29.165	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.889	0.952	32.534	0.003	0.003	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.014	-0.010	28.106	0.005	0.005	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.050	-0.027	29.043	-0.006	-0.006	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.015	0.010	22.038	-0.008	-0.008	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.886	-0.891	26.100	-0.133	-0.133	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.023	-0.006	27.822	0.001	0.001	0.000	0.000	0.000	0.000
242	A	242	LEU	0	0.018	0.011	23.442	-0.011	-0.011	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.021	-0.010	27.405	0.011	0.011	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.005	-0.018	27.195	0.004	0.004	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.827	-0.904	27.157	-0.124	-0.124	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.020	-0.011	23.769	-0.007	-0.007	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.038	-0.025	22.644	-0.013	-0.013	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.838	-0.920	22.769	-0.113	-0.113	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.057	-0.026	19.891	-0.018	-0.018	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.046	-0.022	17.562	-0.036	-0.036	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.019	0.020	18.236	0.005	0.005	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.007	-0.017	16.437	0.015	0.015	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.035	0.023	11.888	-0.007	-0.007	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.040	-0.011	14.716	0.042	0.042	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.020	-0.016	17.362	0.036	0.036	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.042	-0.014	8.914	0.001	0.001	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.042	-0.044	11.671	0.065	0.065	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.006	0.019	14.062	0.058	0.058	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.012	0.006	14.724	0.018	0.018	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.046	0.034	18.314	-0.037	-0.037	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.069	0.032	20.233	0.008	0.008	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.022	-0.026	21.649	0.004	0.004	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.830	-0.907	21.416	0.051	0.051	0.000	0.000	0.000	0.000
264	A	264	MET	0	0.001	0.016	14.811	0.027	0.027	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.061	-0.029	19.959	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	266	ALA	0	-0.029	-0.005	23.023	0.003	0.003	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.017	0.008	19.298	0.019	0.019	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.013	0.006	20.371	0.008	0.008	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.909	0.953	21.650	-0.014	-0.014	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.891	-0.933	23.336	0.114	0.114	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.004	-0.001	18.090	0.004	0.004	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.063	-0.020	22.665	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.061	-0.030	25.459	0.004	0.004	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.011	-0.001	25.427	-0.007	-0.007	0.000	0.000	0.000	0.000
275	A	275	GLY	0	-0.019	0.005	24.263	0.007	0.007	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.021	-0.017	16.994	0.003	0.003	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.058	-0.033	20.903	0.032	0.032	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.013	0.012	21.972	0.016	0.016	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.911	0.973	15.565	-0.341	-0.341	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.003	-0.010	14.012	-0.018	-0.018	0.000	0.000	0.000	0.000
281	A	281	ILE	0	0.007	0.013	12.103	0.071	0.071	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.021	-0.009	6.971	-0.097	-0.097	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.044	-0.012	9.959	-0.112	-0.112	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.035	-0.038	12.271	-0.028	-0.028	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.010	-0.010	15.291	0.049	0.049	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.058	-0.023	18.112	0.006	0.006	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.013	-0.022	17.639	-0.008	-0.008	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.838	-0.884	15.082	-0.202	-0.202	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.745	-0.848	17.447	-0.196	-0.196	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.823	-0.918	17.979	-0.264	-0.264	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.043	-0.022	11.948	-0.067	-0.067	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.015	0.015	15.618	0.039	0.039	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.061	0.006	15.062	-0.075	-0.075	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.018	0.012	14.568	-0.058	-0.058	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.783	-0.867	13.622	-0.636	-0.636	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.005	-0.001	9.694	-0.200	-0.200	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.047	0.023	9.643	-0.213	-0.213	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.895	0.950	10.777	0.585	0.585	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.002	0.006	6.547	-0.457	-0.457	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.066	-0.040	5.808	-0.703	-0.703	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.076	-0.030	6.877	0.077	0.077	0.000	0.000	0.000	0.000
302	A	302	GLY	0	0.002	0.008	8.784	0.078	0.078	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.038	-0.020	9.255	0.186	0.186	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.040	-0.018	12.965	-0.055	-0.055	0.000	0.000	0.000	0.000
305	A	305	PHE	-1	-0.948	-0.965	15.005	-0.423	-0.423	0.000	0.000	0.000	0.000
306	A	509	HOH	0	-0.004	-0.022	28.800	0.001	0.001	0.000	0.000	0.000	0.000
307	A	510	HOH	0	-0.035	-0.040	25.011	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	522	HOH	0	-0.022	-0.019	46.840	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	543	HOH	0	0.002	0.015	21.372	0.000	0.000	0.000	0.000	0.000	0.000
310	A	544	HOH	0	0.022	0.000	23.405	0.006	0.006	0.000	0.000	0.000	0.000
311	A	548	HOH	0	-0.046	-0.036	20.325	0.001	0.001	0.000	0.000	0.000	0.000
312	A	551	HOH	0	-0.055	-0.046	29.184	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	554	HOH	0	-0.025	-0.027	23.805	0.004	0.004	0.000	0.000	0.000	0.000
314	A	556	HOH	0	-0.053	-0.033	21.059	0.002	0.002	0.000	0.000	0.000	0.000
315	A	585	HOH	0	-0.012	-0.026	16.276	-0.019	-0.019	0.000	0.000	0.000	0.000
316	A	598	HOH	0	-0.038	-0.023	26.033	-0.005	-0.005	0.000	0.000	0.000	0.000
317	A	600	HOH	0	-0.010	-0.014	33.223	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	604	HOH	0	-0.035	-0.033	40.781	0.000	0.000	0.000	0.000	0.000	0.000
319	A	614	HOH	0	0.017	-0.004	43.351	0.001	0.001	0.000	0.000	0.000	0.000
320	A	619	HOH	0	0.007	0.005	31.664	0.001	0.001	0.000	0.000	0.000	0.000
321	A	621	HOH	0	0.012	0.009	41.204	-0.003	-0.003	0.000	0.000	0.000	0.000
322	A	622	HOH	0	0.002	-0.004	41.796	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	650	HOH	0	0.005	0.000	22.411	0.000	0.000	0.000	0.000	0.000	0.000
324	A	659	HOH	0	0.053	0.033	33.621	0.001	0.001	0.000	0.000	0.000	0.000
325	A	662	HOH	0	0.033	0.019	24.968	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	663	HOH	0	-0.005	-0.002	13.495	-0.033	-0.033	0.000	0.000	0.000	0.000
327	A	665	HOH	0	0.028	0.015	22.892	0.006	0.006	0.000	0.000	0.000	0.000
328	A	687	HOH	0	0.002	0.002	18.327	0.016	0.016	0.000	0.000	0.000	0.000

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