FMO DATABASE

FMODB ID: 4NZGN

Calculation Name: 6XOA-C-Xray170

Preferred Name:

Target Type:

Ligand Name: 1,2-ethanediol

ligand 3-letter code: EDO

PDB ID: 6XOA

Chain ID: C

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	320
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4305518.001118
FMO2-HF: Nuclear repulsion	4182710.693903
FMO2-HF: Total energy	-122807.307215
FMO2-MP2: Total energy	-123153.774301

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(C:1:SER )

Summations of interaction energy for fragment #1(C: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.
-3.032	0.733	0.277	-2.146	-1.895	0.004

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.016 / q_NPA : 0.007

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	C	3	PHE	0	0.044	0.015	3.787	-4.426	-1.828	-0.005	-1.512	-1.082	0.010
4	C	4	ARG	1	0.929	0.959	6.700	0.744	0.744	0.000	0.000	0.000	0.000
5	C	5	LYS	1	0.969	0.999	10.066	0.083	0.083	0.000	0.000	0.000	0.000
6	C	6	MET	0	-0.024	0.006	9.775	-0.039	-0.039	0.000	0.000	0.000	0.000
7	C	7	ALA	0	0.037	0.014	13.453	0.054	0.054	0.000	0.000	0.000	0.000
8	C	8	PHE	0	-0.040	-0.030	15.697	-0.069	-0.069	0.000	0.000	0.000	0.000
9	C	9	PRO	0	0.007	-0.007	16.404	0.024	0.024	0.000	0.000	0.000	0.000
10	C	10	SER	0	-0.017	-0.043	18.982	0.016	0.016	0.000	0.000	0.000	0.000
11	C	11	GLY	0	0.037	0.027	22.389	0.021	0.021	0.000	0.000	0.000	0.000
12	C	12	LYS	1	0.895	0.946	22.806	0.195	0.195	0.000	0.000	0.000	0.000
13	C	13	VAL	0	0.043	0.023	25.324	0.013	0.013	0.000	0.000	0.000	0.000
14	C	14	GLU	-1	-0.811	-0.875	24.585	-0.167	-0.167	0.000	0.000	0.000	0.000
15	C	15	GLY	0	-0.070	-0.023	28.577	0.010	0.010	0.000	0.000	0.000	0.000
16	C	16	CYS	0	-0.027	-0.006	30.503	0.009	0.009	0.000	0.000	0.000	0.000
17	C	17	MET	0	-0.047	-0.005	30.569	0.006	0.006	0.000	0.000	0.000	0.000
18	C	18	VAL	0	-0.016	-0.004	33.442	0.002	0.002	0.000	0.000	0.000	0.000
19	C	19	GLN	0	0.028	0.009	37.002	-0.003	-0.003	0.000	0.000	0.000	0.000
20	C	20	VAL	0	-0.036	-0.023	39.480	0.003	0.003	0.000	0.000	0.000	0.000
21	C	21	THR	0	0.024	0.009	42.236	-0.001	-0.001	0.000	0.000	0.000	0.000
22	C	22	CYS	0	-0.049	-0.009	45.358	0.002	0.002	0.000	0.000	0.000	0.000
23	C	23	GLY	0	-0.012	-0.001	48.314	0.001	0.001	0.000	0.000	0.000	0.000
24	C	24	THR	0	-0.001	-0.007	49.144	-0.001	-0.001	0.000	0.000	0.000	0.000
25	C	25	THR	0	0.000	0.021	44.015	-0.001	-0.001	0.000	0.000	0.000	0.000
26	C	26	THR	0	0.011	-0.002	40.922	0.000	0.000	0.000	0.000	0.000	0.000
27	C	27	LEU	0	-0.048	-0.010	38.688	-0.001	-0.001	0.000	0.000	0.000	0.000
28	C	28	ASN	0	-0.030	-0.010	34.848	-0.001	-0.001	0.000	0.000	0.000	0.000
29	C	29	GLY	0	-0.002	-0.006	36.849	0.003	0.003	0.000	0.000	0.000	0.000
30	C	30	LEU	0	-0.006	-0.005	31.448	-0.005	-0.005	0.000	0.000	0.000	0.000
31	C	31	TRP	0	-0.027	-0.015	35.207	0.004	0.004	0.000	0.000	0.000	0.000
32	C	32	LEU	0	-0.007	-0.008	32.201	-0.006	-0.006	0.000	0.000	0.000	0.000
33	C	33	ASP	-1	-0.840	-0.922	36.112	-0.066	-0.066	0.000	0.000	0.000	0.000
34	C	34	ASP	-1	-0.869	-0.932	38.617	-0.053	-0.053	0.000	0.000	0.000	0.000
35	C	35	VAL	0	-0.035	-0.024	40.118	0.005	0.005	0.000	0.000	0.000	0.000
36	C	36	VAL	0	0.005	0.002	39.097	-0.005	-0.005	0.000	0.000	0.000	0.000
37	C	37	TYR	0	0.005	0.004	36.700	0.006	0.006	0.000	0.000	0.000	0.000
38	C	38	CYS	0	0.023	0.011	37.656	-0.004	-0.004	0.000	0.000	0.000	0.000
39	C	39	PRO	0	0.028	0.022	37.636	0.003	0.003	0.000	0.000	0.000	0.000
40	C	40	ARG	1	0.848	0.907	40.241	0.039	0.039	0.000	0.000	0.000	0.000
41	C	41	HIS	0	0.001	-0.008	40.948	0.000	0.000	0.000	0.000	0.000	0.000
42	C	42	VAL	0	-0.009	-0.005	43.044	0.001	0.001	0.000	0.000	0.000	0.000
43	C	43	ILE	0	-0.035	-0.032	44.872	0.001	0.001	0.000	0.000	0.000	0.000
44	C	44	CYS	0	-0.094	-0.023	47.755	0.002	0.002	0.000	0.000	0.000	0.000
45	C	45	THR	0	0.050	0.027	48.338	-0.002	-0.002	0.000	0.000	0.000	0.000
46	C	46	SER	0	0.032	-0.004	49.003	0.000	0.000	0.000	0.000	0.000	0.000
47	C	47	GLU	-1	-0.873	-0.916	49.950	-0.025	-0.025	0.000	0.000	0.000	0.000
48	C	48	ASP	-1	-0.867	-0.926	51.329	-0.029	-0.029	0.000	0.000	0.000	0.000
49	C	49	MET	0	-0.036	-0.024	46.200	0.000	0.000	0.000	0.000	0.000	0.000
50	C	50	LEU	0	0.005	0.013	49.574	0.000	0.000	0.000	0.000	0.000	0.000
51	C	51	ASN	0	-0.050	-0.030	51.881	0.001	0.001	0.000	0.000	0.000	0.000
52	C	52	PRO	0	-0.017	0.022	48.825	0.001	0.001	0.000	0.000	0.000	0.000
53	C	53	ASN	0	0.066	0.035	51.629	-0.001	-0.001	0.000	0.000	0.000	0.000
54	C	54	TYR	0	-0.001	-0.067	46.112	-0.001	-0.001	0.000	0.000	0.000	0.000
55	C	55	GLU	-1	-0.922	-0.960	50.880	-0.027	-0.027	0.000	0.000	0.000	0.000
56	C	56	ASP	-1	-0.851	-0.931	53.023	-0.024	-0.024	0.000	0.000	0.000	0.000
57	C	57	LEU	0	-0.101	-0.067	51.713	0.000	0.000	0.000	0.000	0.000	0.000
58	C	58	LEU	0	-0.022	-0.010	49.244	-0.001	-0.001	0.000	0.000	0.000	0.000
59	C	59	ILE	0	-0.011	-0.001	52.529	0.000	0.000	0.000	0.000	0.000	0.000
60	C	60	ARG	1	0.921	0.963	55.917	0.026	0.026	0.000	0.000	0.000	0.000
61	C	61	LYS	1	0.885	0.973	51.568	0.034	0.034	0.000	0.000	0.000	0.000
62	C	62	SER	0	0.026	0.006	54.500	0.000	0.000	0.000	0.000	0.000	0.000
63	C	63	ASN	0	0.046	0.010	51.643	-0.002	-0.002	0.000	0.000	0.000	0.000
64	C	64	HIS	0	0.030	0.017	51.130	-0.002	-0.002	0.000	0.000	0.000	0.000
65	C	65	ASN	0	-0.058	-0.031	52.294	0.001	0.001	0.000	0.000	0.000	0.000
66	C	66	PHE	0	-0.010	-0.002	46.830	-0.001	-0.001	0.000	0.000	0.000	0.000
67	C	67	LEU	0	-0.009	-0.007	46.981	0.000	0.000	0.000	0.000	0.000	0.000
68	C	68	VAL	0	0.054	0.025	41.532	-0.002	-0.002	0.000	0.000	0.000	0.000
69	C	69	GLN	0	-0.014	0.005	41.642	0.003	0.003	0.000	0.000	0.000	0.000
70	C	70	ALA	0	0.047	0.022	38.179	-0.004	-0.004	0.000	0.000	0.000	0.000
71	C	71	GLY	0	0.012	0.004	37.760	0.001	0.001	0.000	0.000	0.000	0.000
72	C	72	ASN	0	-0.012	-0.013	38.445	0.003	0.003	0.000	0.000	0.000	0.000
73	C	73	VAL	0	-0.022	-0.005	41.559	0.004	0.004	0.000	0.000	0.000	0.000
74	C	74	GLN	0	0.027	0.006	43.113	-0.003	-0.003	0.000	0.000	0.000	0.000
75	C	75	LEU	0	-0.031	-0.012	40.681	0.002	0.002	0.000	0.000	0.000	0.000
76	C	76	ARG	1	0.948	0.982	45.316	0.042	0.042	0.000	0.000	0.000	0.000
77	C	77	VAL	0	0.003	0.006	46.472	-0.001	-0.001	0.000	0.000	0.000	0.000
78	C	78	ILE	0	-0.057	-0.037	48.629	0.003	0.003	0.000	0.000	0.000	0.000
79	C	79	GLY	0	-0.015	-0.014	49.262	0.002	0.002	0.000	0.000	0.000	0.000
80	C	80	HIS	1	0.886	0.945	47.645	0.034	0.034	0.000	0.000	0.000	0.000
81	C	81	SER	0	-0.001	0.004	46.820	0.002	0.002	0.000	0.000	0.000	0.000
82	C	82	MET	0	0.021	0.033	45.803	-0.002	-0.002	0.000	0.000	0.000	0.000
83	C	83	GLN	0	0.019	0.010	40.884	0.000	0.000	0.000	0.000	0.000	0.000
84	C	84	ASN	0	-0.014	0.001	41.634	0.000	0.000	0.000	0.000	0.000	0.000
85	C	85	CYS	0	0.001	0.000	40.657	0.002	0.002	0.000	0.000	0.000	0.000
86	C	86	VAL	0	-0.010	0.003	37.942	-0.002	-0.002	0.000	0.000	0.000	0.000
87	C	87	LEU	0	-0.032	-0.033	41.185	0.003	0.003	0.000	0.000	0.000	0.000
88	C	88	LYS	1	0.945	0.985	41.132	0.044	0.044	0.000	0.000	0.000	0.000
89	C	89	LEU	0	-0.010	-0.017	42.892	0.004	0.004	0.000	0.000	0.000	0.000
90	C	90	LYS	1	0.919	0.983	43.653	0.042	0.042	0.000	0.000	0.000	0.000
91	C	91	VAL	0	0.005	-0.007	42.660	0.002	0.002	0.000	0.000	0.000	0.000
92	C	92	ASP	-1	-0.874	-0.955	45.815	-0.047	-0.047	0.000	0.000	0.000	0.000
93	C	93	THR	0	-0.019	0.004	42.132	0.000	0.000	0.000	0.000	0.000	0.000
94	C	94	ALA	0	0.008	-0.007	40.375	-0.002	-0.002	0.000	0.000	0.000	0.000
95	C	95	ASN	0	-0.008	-0.022	34.144	0.000	0.000	0.000	0.000	0.000	0.000
96	C	96	PRO	0	-0.006	0.001	36.854	-0.002	-0.002	0.000	0.000	0.000	0.000
97	C	97	LYS	1	0.885	0.938	31.715	0.098	0.098	0.000	0.000	0.000	0.000
98	C	98	THR	0	0.027	0.016	31.604	-0.008	-0.008	0.000	0.000	0.000	0.000
99	C	99	PRO	0	-0.052	-0.012	27.958	0.000	0.000	0.000	0.000	0.000	0.000
100	C	100	LYS	1	1.009	0.993	28.268	0.106	0.106	0.000	0.000	0.000	0.000
101	C	101	TYR	0	-0.021	0.002	28.253	-0.012	-0.012	0.000	0.000	0.000	0.000
102	C	102	LYS	1	0.965	0.974	27.080	0.107	0.107	0.000	0.000	0.000	0.000
103	C	103	PHE	0	-0.008	0.003	30.098	-0.007	-0.007	0.000	0.000	0.000	0.000
104	C	104	VAL	0	-0.013	-0.008	27.054	0.005	0.005	0.000	0.000	0.000	0.000
105	C	105	ARG	1	0.858	0.930	30.514	0.048	0.048	0.000	0.000	0.000	0.000
106	C	106	ILE	0	-0.070	-0.024	25.568	0.001	0.001	0.000	0.000	0.000	0.000
107	C	107	GLN	0	0.015	-0.013	27.001	0.014	0.014	0.000	0.000	0.000	0.000
108	C	108	PRO	0	0.003	-0.005	27.034	-0.008	-0.008	0.000	0.000	0.000	0.000
109	C	109	GLY	0	0.028	0.009	24.179	0.006	0.006	0.000	0.000	0.000	0.000
110	C	110	GLN	0	0.002	0.009	22.220	0.001	0.001	0.000	0.000	0.000	0.000
111	C	111	THR	0	-0.063	-0.055	17.962	0.007	0.007	0.000	0.000	0.000	0.000
112	C	112	PHE	0	0.010	-0.002	21.095	-0.001	-0.001	0.000	0.000	0.000	0.000
113	C	113	SER	0	0.003	0.005	19.111	-0.014	-0.014	0.000	0.000	0.000	0.000
114	C	114	VAL	0	0.017	0.009	21.435	0.019	0.019	0.000	0.000	0.000	0.000
115	C	115	LEU	0	-0.001	0.003	23.823	-0.015	-0.015	0.000	0.000	0.000	0.000
116	C	116	ALA	0	0.023	0.026	25.902	0.014	0.014	0.000	0.000	0.000	0.000
117	C	117	CYS	0	-0.033	-0.002	28.348	-0.006	-0.006	0.000	0.000	0.000	0.000
118	C	118	TYR	0	0.045	0.017	30.941	0.009	0.009	0.000	0.000	0.000	0.000
119	C	119	ASN	0	-0.001	0.004	34.636	0.001	0.001	0.000	0.000	0.000	0.000
120	C	120	GLY	0	0.021	0.007	35.136	0.001	0.001	0.000	0.000	0.000	0.000
121	C	121	SER	0	-0.058	-0.016	32.838	-0.004	-0.004	0.000	0.000	0.000	0.000
122	C	122	PRO	0	0.014	-0.017	27.684	0.002	0.002	0.000	0.000	0.000	0.000
123	C	123	SER	0	-0.063	-0.020	28.508	0.002	0.002	0.000	0.000	0.000	0.000
124	C	124	GLY	0	0.030	-0.002	24.373	-0.005	-0.005	0.000	0.000	0.000	0.000
125	C	125	VAL	0	-0.026	-0.011	19.715	0.008	0.008	0.000	0.000	0.000	0.000
126	C	126	TYR	0	0.007	0.013	19.703	-0.013	-0.013	0.000	0.000	0.000	0.000
127	C	127	GLN	0	0.042	0.021	17.267	-0.013	-0.013	0.000	0.000	0.000	0.000
128	C	128	CYS	0	-0.027	0.004	19.848	0.015	0.015	0.000	0.000	0.000	0.000
129	C	129	ALA	0	0.020	0.006	21.324	-0.013	-0.013	0.000	0.000	0.000	0.000
130	C	130	MET	0	-0.034	0.016	23.166	0.010	0.010	0.000	0.000	0.000	0.000
131	C	131	ARG	1	0.783	0.883	23.255	0.040	0.040	0.000	0.000	0.000	0.000
132	C	132	PRO	0	0.076	0.037	26.781	-0.003	-0.003	0.000	0.000	0.000	0.000
133	C	133	ASN	0	-0.055	-0.003	29.785	-0.003	-0.003	0.000	0.000	0.000	0.000
134	C	134	PHE	0	-0.042	-0.036	31.234	-0.001	-0.001	0.000	0.000	0.000	0.000
135	C	135	THR	0	-0.038	-0.024	31.058	-0.002	-0.002	0.000	0.000	0.000	0.000
136	C	136	ILE	0	-0.007	-0.007	27.029	-0.004	-0.004	0.000	0.000	0.000	0.000
137	C	137	LYS	1	0.967	0.978	25.300	0.039	0.039	0.000	0.000	0.000	0.000
138	C	138	GLY	0	0.012	0.020	25.498	-0.009	-0.009	0.000	0.000	0.000	0.000
139	C	139	SER	0	-0.040	-0.031	26.815	0.009	0.009	0.000	0.000	0.000	0.000
140	C	140	PHE	0	-0.026	-0.027	28.449	-0.009	-0.009	0.000	0.000	0.000	0.000
141	C	141	LEU	0	0.074	0.049	31.696	0.006	0.006	0.000	0.000	0.000	0.000
142	C	142	ASN	0	0.030	0.010	34.693	0.000	0.000	0.000	0.000	0.000	0.000
143	C	143	GLY	0	0.037	0.019	37.520	-0.002	-0.002	0.000	0.000	0.000	0.000
144	C	144	SER	0	-0.011	-0.017	32.653	-0.003	-0.003	0.000	0.000	0.000	0.000
145	C	145	SER	0	-0.003	0.002	33.864	-0.006	-0.006	0.000	0.000	0.000	0.000
146	C	146	GLY	0	0.026	0.005	35.393	0.000	0.000	0.000	0.000	0.000	0.000
147	C	147	SER	0	-0.046	-0.016	29.958	-0.006	-0.006	0.000	0.000	0.000	0.000
148	C	148	VAL	0	0.012	0.006	28.170	0.005	0.005	0.000	0.000	0.000	0.000
149	C	149	GLY	0	-0.018	-0.013	25.925	-0.010	-0.010	0.000	0.000	0.000	0.000
150	C	150	PHE	0	-0.018	-0.023	21.791	0.009	0.009	0.000	0.000	0.000	0.000
151	C	151	ASN	0	0.021	0.004	20.337	-0.035	-0.035	0.000	0.000	0.000	0.000
152	C	152	ILE	0	-0.056	-0.019	19.745	0.022	0.022	0.000	0.000	0.000	0.000
153	C	153	ASP	-1	-0.907	-0.956	19.383	-0.199	-0.199	0.000	0.000	0.000	0.000
154	C	154	TYR	0	0.011	0.002	19.213	0.013	0.013	0.000	0.000	0.000	0.000
155	C	155	ASP	-1	-0.993	-1.004	21.563	-0.128	-0.128	0.000	0.000	0.000	0.000
156	C	156	CYS	0	0.014	0.020	23.526	0.018	0.018	0.000	0.000	0.000	0.000
157	C	157	VAL	0	-0.021	-0.006	24.061	-0.016	-0.016	0.000	0.000	0.000	0.000
158	C	158	SER	0	-0.004	-0.015	24.830	0.020	0.020	0.000	0.000	0.000	0.000
159	C	159	PHE	0	0.020	-0.004	25.971	-0.010	-0.010	0.000	0.000	0.000	0.000
160	C	160	CYS	0	0.040	0.018	26.354	0.004	0.004	0.000	0.000	0.000	0.000
161	C	161	TYR	0	-0.034	0.025	28.375	0.009	0.009	0.000	0.000	0.000	0.000
162	C	162	MET	0	0.022	0.029	30.192	-0.004	-0.004	0.000	0.000	0.000	0.000
163	C	163	HIS	0	0.038	0.019	31.769	0.004	0.004	0.000	0.000	0.000	0.000
164	C	164	HIS	1	0.763	0.887	33.497	0.061	0.061	0.000	0.000	0.000	0.000
165	C	165	MET	0	0.022	0.019	36.367	0.002	0.002	0.000	0.000	0.000	0.000
166	C	166	GLU	-1	-0.880	-0.950	34.454	-0.056	-0.056	0.000	0.000	0.000	0.000
167	C	167	LEU	0	-0.040	-0.012	35.565	0.004	0.004	0.000	0.000	0.000	0.000
168	C	168	PRO	0	0.028	0.005	36.870	-0.001	-0.001	0.000	0.000	0.000	0.000
169	C	169	THR	0	-0.048	-0.031	34.825	0.000	0.000	0.000	0.000	0.000	0.000
170	C	170	GLY	0	0.035	0.028	33.359	0.001	0.001	0.000	0.000	0.000	0.000
171	C	171	VAL	0	-0.036	-0.001	30.252	-0.005	-0.005	0.000	0.000	0.000	0.000
172	C	172	HIS	0	-0.001	0.002	30.246	-0.001	-0.001	0.000	0.000	0.000	0.000
173	C	173	ALA	0	0.043	0.020	32.343	0.000	0.000	0.000	0.000	0.000	0.000
174	C	174	GLY	0	0.022	-0.013	33.772	-0.002	-0.002	0.000	0.000	0.000	0.000
175	C	175	THR	0	-0.054	-0.033	34.642	0.004	0.004	0.000	0.000	0.000	0.000
176	C	176	ASP	-1	-0.707	-0.853	32.794	-0.064	-0.064	0.000	0.000	0.000	0.000
177	C	177	LEU	0	-0.013	-0.011	31.558	0.003	0.003	0.000	0.000	0.000	0.000
178	C	178	GLU	-1	-0.944	-0.955	34.895	-0.050	-0.050	0.000	0.000	0.000	0.000
179	C	179	GLY	0	-0.030	-0.019	37.351	0.004	0.004	0.000	0.000	0.000	0.000
180	C	180	ASN	0	0.004	-0.018	37.690	0.005	0.005	0.000	0.000	0.000	0.000
181	C	181	PHE	0	0.040	-0.004	36.630	-0.005	-0.005	0.000	0.000	0.000	0.000
182	C	182	TYR	0	-0.062	-0.052	30.505	0.003	0.003	0.000	0.000	0.000	0.000
183	C	183	GLY	0	0.048	0.020	34.953	0.001	0.001	0.000	0.000	0.000	0.000
184	C	184	PRO	0	-0.046	-0.018	36.771	0.000	0.000	0.000	0.000	0.000	0.000
185	C	185	PHE	0	-0.020	-0.005	35.212	0.002	0.002	0.000	0.000	0.000	0.000
186	C	186	VAL	0	0.003	-0.010	40.439	-0.001	-0.001	0.000	0.000	0.000	0.000
187	C	187	ASP	-1	-0.749	-0.861	42.204	-0.039	-0.039	0.000	0.000	0.000	0.000
188	C	188	ARG	1	0.956	0.998	43.663	0.026	0.026	0.000	0.000	0.000	0.000
189	C	189	GLN	0	0.015	-0.001	45.378	-0.002	-0.002	0.000	0.000	0.000	0.000
190	C	190	THR	0	-0.033	-0.026	46.047	0.002	0.002	0.000	0.000	0.000	0.000
191	C	191	ALA	0	0.007	0.013	44.853	-0.002	-0.002	0.000	0.000	0.000	0.000
192	C	192	GLN	0	0.006	-0.003	41.516	0.000	0.000	0.000	0.000	0.000	0.000
193	C	193	ALA	0	-0.002	0.007	39.970	-0.002	-0.002	0.000	0.000	0.000	0.000
194	C	194	ALA	0	0.024	0.012	35.269	0.000	0.000	0.000	0.000	0.000	0.000
195	C	195	GLY	0	0.001	0.001	36.740	0.003	0.003	0.000	0.000	0.000	0.000
196	C	196	THR	0	-0.001	-0.020	34.581	-0.001	-0.001	0.000	0.000	0.000	0.000
197	C	197	ASP	-1	-0.877	-0.924	28.140	-0.026	-0.026	0.000	0.000	0.000	0.000
198	C	198	THR	0	-0.013	-0.006	29.532	0.002	0.002	0.000	0.000	0.000	0.000
199	C	199	THR	0	-0.003	-0.005	23.470	-0.006	-0.006	0.000	0.000	0.000	0.000
200	C	200	ILE	0	-0.025	0.000	22.416	0.003	0.003	0.000	0.000	0.000	0.000
201	C	201	THR	0	0.012	-0.050	22.094	0.004	0.004	0.000	0.000	0.000	0.000
202	C	202	VAL	0	0.012	0.005	20.691	0.011	0.011	0.000	0.000	0.000	0.000
203	C	203	ASN	0	-0.003	-0.017	18.455	0.002	0.002	0.000	0.000	0.000	0.000
204	C	204	VAL	0	0.004	0.022	17.099	0.005	0.005	0.000	0.000	0.000	0.000
205	C	205	LEU	0	0.010	0.001	16.817	0.027	0.027	0.000	0.000	0.000	0.000
206	C	206	ALA	0	0.027	0.021	15.194	0.030	0.030	0.000	0.000	0.000	0.000
207	C	207	TRP	0	0.002	0.000	12.581	0.014	0.014	0.000	0.000	0.000	0.000
208	C	208	LEU	0	-0.008	-0.007	12.294	0.072	0.072	0.000	0.000	0.000	0.000
209	C	209	TYR	0	-0.033	-0.048	12.634	0.070	0.070	0.000	0.000	0.000	0.000
210	C	210	ALA	0	0.030	0.012	8.623	0.072	0.072	0.000	0.000	0.000	0.000
211	C	211	ALA	0	-0.009	0.001	7.642	0.256	0.256	0.000	0.000	0.000	0.000
212	C	212	VAL	0	-0.019	-0.009	8.803	0.238	0.238	0.000	0.000	0.000	0.000
213	C	213	ILE	0	-0.056	-0.022	5.441	0.115	0.115	0.000	0.000	0.000	0.000
214	C	214	ASN	0	-0.060	-0.040	2.919	0.143	1.268	0.282	-0.631	-0.775	-0.006
215	C	215	GLY	0	0.011	0.017	5.023	0.577	0.619	0.000	-0.003	-0.038	0.000
216	C	216	ASP	-1	-0.902	-0.955	7.623	0.556	0.556	0.000	0.000	0.000	0.000
217	C	217	ARG	1	0.982	0.977	10.266	-0.541	-0.541	0.000	0.000	0.000	0.000
218	C	218	TRP	0	-0.051	-0.035	13.399	-0.078	-0.078	0.000	0.000	0.000	0.000
219	C	219	PHE	0	0.001	-0.001	13.189	-0.044	-0.044	0.000	0.000	0.000	0.000
220	C	220	LEU	0	-0.022	0.003	14.972	-0.021	-0.021	0.000	0.000	0.000	0.000
221	C	221	ASN	0	0.000	-0.012	18.732	-0.004	-0.004	0.000	0.000	0.000	0.000
222	C	222	ARG	1	0.929	0.965	22.418	-0.121	-0.121	0.000	0.000	0.000	0.000
223	C	223	PHE	0	-0.032	-0.020	24.620	-0.014	-0.014	0.000	0.000	0.000	0.000
224	C	224	THR	0	0.056	0.037	25.182	0.003	0.003	0.000	0.000	0.000	0.000
225	C	225	THR	0	-0.028	-0.022	26.519	-0.008	-0.008	0.000	0.000	0.000	0.000
226	C	226	THR	0	0.025	0.019	28.640	0.000	0.000	0.000	0.000	0.000	0.000
227	C	227	LEU	0	0.085	0.030	27.760	0.001	0.001	0.000	0.000	0.000	0.000
228	C	228	ASN	0	-0.014	0.004	30.237	-0.006	-0.006	0.000	0.000	0.000	0.000
229	C	229	ASP	-1	-0.849	-0.936	32.056	0.044	0.044	0.000	0.000	0.000	0.000
230	C	230	PHE	0	-0.045	-0.021	24.703	0.000	0.000	0.000	0.000	0.000	0.000
231	C	231	ASN	0	0.048	0.013	29.547	-0.003	-0.003	0.000	0.000	0.000	0.000
232	C	232	LEU	0	-0.010	0.014	31.118	-0.003	-0.003	0.000	0.000	0.000	0.000
233	C	233	VAL	0	-0.041	-0.025	29.464	-0.002	-0.002	0.000	0.000	0.000	0.000
234	C	234	ALA	0	0.031	0.016	28.249	-0.001	-0.001	0.000	0.000	0.000	0.000
235	C	235	MET	0	0.015	0.004	29.761	-0.004	-0.004	0.000	0.000	0.000	0.000
236	C	236	LYS	1	0.871	0.939	32.917	-0.036	-0.036	0.000	0.000	0.000	0.000
237	C	237	TYR	0	-0.013	-0.001	28.710	-0.001	-0.001	0.000	0.000	0.000	0.000
238	C	238	ASN	0	-0.027	-0.007	29.341	-0.004	-0.004	0.000	0.000	0.000	0.000
239	C	239	TYR	0	0.019	-0.003	22.608	-0.002	-0.002	0.000	0.000	0.000	0.000
240	C	240	GLU	-1	-0.884	-0.911	26.836	-0.010	-0.010	0.000	0.000	0.000	0.000
241	C	241	PRO	0	-0.001	0.022	28.063	0.007	0.007	0.000	0.000	0.000	0.000
242	C	242	LEU	0	-0.021	-0.009	23.737	-0.003	-0.003	0.000	0.000	0.000	0.000
243	C	243	THR	0	0.006	-0.010	27.717	0.003	0.003	0.000	0.000	0.000	0.000
244	C	244	GLN	0	0.027	-0.009	27.484	0.006	0.006	0.000	0.000	0.000	0.000
245	C	245	ASP	-1	-0.863	-0.927	27.492	-0.002	-0.002	0.000	0.000	0.000	0.000
246	C	246	HIS	0	-0.026	-0.026	24.100	0.002	0.002	0.000	0.000	0.000	0.000
247	C	247	VAL	0	-0.032	-0.015	22.933	0.004	0.004	0.000	0.000	0.000	0.000
248	C	248	ASP	-1	-0.835	-0.919	22.885	0.028	0.028	0.000	0.000	0.000	0.000
249	C	249	ILE	0	-0.040	-0.015	20.179	-0.002	-0.002	0.000	0.000	0.000	0.000
250	C	250	LEU	0	-0.060	-0.032	17.706	-0.007	-0.007	0.000	0.000	0.000	0.000
251	C	251	GLY	0	0.052	0.035	18.488	0.021	0.021	0.000	0.000	0.000	0.000
252	C	252	PRO	0	0.009	-0.003	16.880	0.021	0.021	0.000	0.000	0.000	0.000
253	C	253	LEU	0	0.000	0.002	12.346	0.019	0.019	0.000	0.000	0.000	0.000
254	C	254	SER	0	-0.056	-0.042	14.784	0.046	0.046	0.000	0.000	0.000	0.000
255	C	255	ALA	0	0.005	-0.008	17.327	0.025	0.025	0.000	0.000	0.000	0.000
256	C	256	GLN	0	-0.021	-0.003	9.844	0.060	0.060	0.000	0.000	0.000	0.000
257	C	257	THR	0	-0.062	-0.036	11.439	0.060	0.060	0.000	0.000	0.000	0.000
258	C	258	GLY	0	0.008	0.016	13.654	0.029	0.029	0.000	0.000	0.000	0.000
259	C	259	ILE	0	-0.037	-0.007	15.527	-0.013	-0.013	0.000	0.000	0.000	0.000
260	C	260	ALA	0	0.085	0.077	18.142	-0.017	-0.017	0.000	0.000	0.000	0.000
261	C	261	VAL	0	0.076	0.034	20.406	0.006	0.006	0.000	0.000	0.000	0.000
262	C	262	LEU	0	-0.010	-0.016	21.604	0.001	0.001	0.000	0.000	0.000	0.000
263	C	263	ASP	-1	-0.840	-0.931	21.844	0.118	0.118	0.000	0.000	0.000	0.000
264	C	264	MET	0	-0.017	0.007	15.431	0.013	0.013	0.000	0.000	0.000	0.000
265	C	265	CYS	0	-0.078	-0.040	20.194	-0.006	-0.006	0.000	0.000	0.000	0.000
266	C	266	ALA	0	-0.021	-0.007	23.195	-0.006	-0.006	0.000	0.000	0.000	0.000
267	C	267	SER	0	0.008	0.006	19.782	0.005	0.005	0.000	0.000	0.000	0.000
268	C	268	LEU	0	0.001	0.004	20.638	-0.001	-0.001	0.000	0.000	0.000	0.000
269	C	269	LYS	1	0.882	0.935	22.108	-0.075	-0.075	0.000	0.000	0.000	0.000
270	C	270	GLU	-1	-0.862	-0.916	24.048	0.114	0.114	0.000	0.000	0.000	0.000
271	C	271	LEU	0	-0.005	0.001	18.792	-0.003	-0.003	0.000	0.000	0.000	0.000
272	C	272	LEU	0	-0.044	-0.024	23.274	-0.008	-0.008	0.000	0.000	0.000	0.000
273	C	273	GLN	0	-0.068	-0.024	26.086	-0.004	-0.004	0.000	0.000	0.000	0.000
274	C	274	ASN	0	-0.009	-0.004	25.829	-0.009	-0.009	0.000	0.000	0.000	0.000
275	C	275	GLY	0	-0.025	0.005	24.374	-0.001	-0.001	0.000	0.000	0.000	0.000
276	C	276	MET	0	0.012	0.012	17.772	0.017	0.017	0.000	0.000	0.000	0.000
277	C	277	ASN	0	-0.077	-0.046	20.892	0.018	0.018	0.000	0.000	0.000	0.000
278	C	278	GLY	0	0.021	0.012	21.593	0.001	0.001	0.000	0.000	0.000	0.000
279	C	279	ARG	1	0.891	0.967	16.679	-0.166	-0.166	0.000	0.000	0.000	0.000
280	C	280	THR	0	-0.012	-0.012	13.920	-0.003	-0.003	0.000	0.000	0.000	0.000
281	C	281	ILE	0	0.023	0.012	12.649	0.048	0.048	0.000	0.000	0.000	0.000
282	C	282	LEU	0	-0.009	0.000	7.676	-0.037	-0.037	0.000	0.000	0.000	0.000
283	C	283	GLY	0	-0.019	-0.001	10.285	-0.106	-0.106	0.000	0.000	0.000	0.000
284	C	284	SER	0	-0.011	0.010	12.358	-0.075	-0.075	0.000	0.000	0.000	0.000
285	C	285	ALA	0	0.025	-0.008	15.430	0.029	0.029	0.000	0.000	0.000	0.000
286	C	286	LEU	0	-0.043	-0.018	18.497	-0.008	-0.008	0.000	0.000	0.000	0.000
287	C	287	LEU	0	0.004	-0.008	18.068	0.019	0.019	0.000	0.000	0.000	0.000
288	C	288	GLU	-1	-0.901	-0.949	15.599	-0.010	-0.010	0.000	0.000	0.000	0.000
289	C	289	ASP	-1	-0.756	-0.880	17.792	-0.017	-0.017	0.000	0.000	0.000	0.000
290	C	290	GLU	-1	-0.859	-0.945	18.312	-0.105	-0.105	0.000	0.000	0.000	0.000
291	C	291	PHE	0	-0.027	-0.024	12.473	-0.037	-0.037	0.000	0.000	0.000	0.000
292	C	292	THR	0	0.010	0.024	15.997	0.028	0.028	0.000	0.000	0.000	0.000
293	C	293	PRO	0	0.071	0.012	15.444	-0.028	-0.028	0.000	0.000	0.000	0.000
294	C	294	PHE	0	0.003	0.012	14.937	-0.027	-0.027	0.000	0.000	0.000	0.000
295	C	295	ASP	-1	-0.817	-0.889	13.841	-0.312	-0.312	0.000	0.000	0.000	0.000
296	C	296	VAL	0	0.000	-0.004	10.078	-0.141	-0.141	0.000	0.000	0.000	0.000
297	C	297	VAL	0	0.024	0.006	9.791	-0.126	-0.126	0.000	0.000	0.000	0.000
298	C	298	ARG	1	0.892	0.969	10.457	0.445	0.445	0.000	0.000	0.000	0.000
299	C	299	GLN	0	-0.077	-0.052	6.753	-0.345	-0.345	0.000	0.000	0.000	0.000
300	C	300	CYS	0	-0.033	-0.012	5.673	-0.604	-0.604	0.000	0.000	0.000	0.000
301	C	301	SER	0	-0.038	-0.014	6.662	0.178	0.178	0.000	0.000	0.000	0.000
302	C	302	GLY	0	-0.003	0.014	8.943	0.153	0.153	0.000	0.000	0.000	0.000
303	C	303	VAL	0	-0.024	-0.010	10.499	-0.042	-0.042	0.000	0.000	0.000	0.000
304	C	304	THR	0	-0.012	-0.021	13.813	0.024	0.024	0.000	0.000	0.000	0.000
305	C	305	PHE	0	-0.063	-0.033	15.376	-0.008	-0.008	0.000	0.000	0.000	0.000
306	C	306	GLN	-1	-0.927	-0.951	19.677	0.052	0.052	0.000	0.000	0.000	0.000
307	C	501	HOH	0	-0.071	-0.063	57.611	0.000	0.000	0.000	0.000	0.000	0.000
308	C	502	HOH	0	0.016	0.005	24.195	0.006	0.006	0.000	0.000	0.000	0.000
309	C	504	HOH	0	-0.020	-0.024	24.087	-0.001	-0.001	0.000	0.000	0.000	0.000
310	C	505	HOH	0	0.000	-0.009	20.509	0.010	0.010	0.000	0.000	0.000	0.000
311	C	506	HOH	0	-0.027	-0.016	21.490	-0.001	-0.001	0.000	0.000	0.000	0.000
312	C	508	HOH	0	-0.015	-0.007	45.782	0.001	0.001	0.000	0.000	0.000	0.000
313	C	509	HOH	0	0.015	0.006	13.701	-0.027	-0.027	0.000	0.000	0.000	0.000
314	C	510	HOH	0	-0.014	-0.010	11.779	-0.045	-0.045	0.000	0.000	0.000	0.000
315	C	511	HOH	0	-0.014	-0.008	25.998	0.004	0.004	0.000	0.000	0.000	0.000
316	C	512	HOH	0	-0.009	-0.004	46.211	0.001	0.001	0.000	0.000	0.000	0.000
317	C	513	HOH	0	0.029	0.011	19.706	-0.002	-0.002	0.000	0.000	0.000	0.000
318	C	514	HOH	0	0.026	0.011	34.260	-0.002	-0.002	0.000	0.000	0.000	0.000
319	C	515	HOH	0	0.016	0.006	42.165	-0.001	-0.001	0.000	0.000	0.000	0.000
320	C	516	HOH	0	-0.013	-0.006	23.991	0.001	0.001	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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