FMO DATABASE

FMODB ID: KR533

Calculation Name: 6XOA-C-Xray89

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: 2020-07-20

Reference: T. Ohyama, K. Kamisaka, C. Watanabe, T. Honma et. al., FMO-based interaction energy analysis of SARS-Cov-2 main protease and ligand complexes, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHLSideSolv
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	Waters within average of the temperature factors of receptor.
Procedure	Auto-FMO protocol ver. 1.20200406

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	320
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4308190.883213
FMO2-HF: Nuclear repulsion	4185382.41917
FMO2-HF: Total energy	-122808.464043
FMO2-MP2: Total energy	-123154.977252

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.
-6.75	-2.863	0.284	-2.201	-1.968	0.003

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 : 0.019 / 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	C	3	PHE	0	0.028	0.007	3.787	-4.051	-1.520	-0.015	-1.478	-1.037	0.009
4	C	4	ARG	1	0.928	0.960	6.704	1.129	1.129	0.000	0.000	0.000	0.000
5	C	5	LYS	1	0.887	0.954	10.066	0.240	0.240	0.000	0.000	0.000	0.000
6	C	6	MET	0	-0.008	0.015	9.918	0.007	0.007	0.000	0.000	0.000	0.000
7	C	7	ALA	0	0.037	0.014	13.400	0.047	0.047	0.000	0.000	0.000	0.000
8	C	8	PHE	0	-0.017	-0.024	15.697	-0.080	-0.080	0.000	0.000	0.000	0.000
9	C	9	PRO	0	0.013	-0.004	16.340	0.039	0.039	0.000	0.000	0.000	0.000
10	C	10	SER	0	0.005	-0.023	19.034	0.010	0.010	0.000	0.000	0.000	0.000
11	C	11	GLY	0	0.046	0.032	22.438	0.027	0.027	0.000	0.000	0.000	0.000
12	C	12	LYS	1	0.779	0.871	23.839	0.245	0.245	0.000	0.000	0.000	0.000
13	C	13	VAL	0	0.027	0.018	25.253	0.015	0.015	0.000	0.000	0.000	0.000
14	C	14	GLU	-1	-0.828	-0.895	24.468	-0.207	-0.207	0.000	0.000	0.000	0.000
15	C	15	GLY	0	-0.076	-0.027	28.627	0.015	0.015	0.000	0.000	0.000	0.000
16	C	16	CYS	0	-0.023	-0.007	30.519	0.010	0.010	0.000	0.000	0.000	0.000
17	C	17	MET	0	-0.046	0.001	30.633	0.004	0.004	0.000	0.000	0.000	0.000
18	C	18	VAL	0	-0.022	-0.007	33.496	0.006	0.006	0.000	0.000	0.000	0.000
19	C	19	GLN	0	0.015	0.008	37.056	-0.003	-0.003	0.000	0.000	0.000	0.000
20	C	20	VAL	0	-0.029	-0.023	39.533	0.003	0.003	0.000	0.000	0.000	0.000
21	C	21	THR	0	0.048	0.023	42.292	-0.001	-0.001	0.000	0.000	0.000	0.000
22	C	22	CYS	0	-0.056	-0.003	45.412	0.002	0.002	0.000	0.000	0.000	0.000
23	C	23	GLY	0	0.004	0.007	48.370	0.001	0.001	0.000	0.000	0.000	0.000
24	C	24	THR	0	0.025	0.004	49.202	0.001	0.001	0.000	0.000	0.000	0.000
25	C	25	THR	0	-0.056	-0.003	44.091	0.000	0.000	0.000	0.000	0.000	0.000
26	C	26	THR	0	0.008	-0.015	41.058	0.001	0.001	0.000	0.000	0.000	0.000
27	C	27	LEU	0	-0.049	-0.015	38.763	-0.001	-0.001	0.000	0.000	0.000	0.000
28	C	28	ASN	0	-0.027	-0.015	34.980	0.001	0.001	0.000	0.000	0.000	0.000
29	C	29	GLY	0	-0.003	-0.007	36.903	0.002	0.002	0.000	0.000	0.000	0.000
30	C	30	LEU	0	-0.001	-0.005	31.233	-0.005	-0.005	0.000	0.000	0.000	0.000
31	C	31	TRP	0	-0.022	-0.015	35.156	0.005	0.005	0.000	0.000	0.000	0.000
32	C	32	LEU	0	0.000	0.001	32.167	-0.007	-0.007	0.000	0.000	0.000	0.000
33	C	33	ASP	-1	-0.799	-0.899	36.065	-0.111	-0.111	0.000	0.000	0.000	0.000
34	C	34	ASP	-1	-0.827	-0.883	38.572	-0.081	-0.081	0.000	0.000	0.000	0.000
35	C	35	VAL	0	-0.010	-0.011	40.055	0.006	0.006	0.000	0.000	0.000	0.000
36	C	36	VAL	0	0.000	-0.001	38.867	-0.006	-0.006	0.000	0.000	0.000	0.000
37	C	37	TYR	0	0.012	0.012	36.671	0.006	0.006	0.000	0.000	0.000	0.000
38	C	38	CYS	0	0.026	0.012	37.606	-0.003	-0.003	0.000	0.000	0.000	0.000
39	C	39	PRO	0	0.035	0.025	37.573	0.003	0.003	0.000	0.000	0.000	0.000
40	C	40	ARG	1	0.842	0.896	40.193	0.077	0.077	0.000	0.000	0.000	0.000
41	C	41	HIS	0	-0.002	-0.010	40.607	0.000	0.000	0.000	0.000	0.000	0.000
42	C	42	VAL	0	0.005	0.005	43.016	0.003	0.003	0.000	0.000	0.000	0.000
43	C	43	ILE	0	-0.045	-0.030	44.820	0.003	0.003	0.000	0.000	0.000	0.000
44	C	44	CYS	0	-0.073	-0.019	47.703	0.003	0.003	0.000	0.000	0.000	0.000
45	C	45	THR	0	0.040	-0.003	48.311	-0.001	-0.001	0.000	0.000	0.000	0.000
46	C	46	SER	0	0.043	-0.003	48.994	-0.001	-0.001	0.000	0.000	0.000	0.000
47	C	47	GLU	-1	-0.901	-0.943	49.959	-0.039	-0.039	0.000	0.000	0.000	0.000
48	C	48	ASP	-1	-0.832	-0.883	51.211	-0.048	-0.048	0.000	0.000	0.000	0.000
49	C	49	MET	0	-0.035	-0.023	45.509	-0.001	-0.001	0.000	0.000	0.000	0.000
50	C	50	LEU	0	0.009	0.019	49.529	-0.001	-0.001	0.000	0.000	0.000	0.000
51	C	51	ASN	0	-0.046	-0.033	51.883	-0.001	-0.001	0.000	0.000	0.000	0.000
52	C	52	PRO	0	-0.009	0.028	48.763	0.002	0.002	0.000	0.000	0.000	0.000
53	C	53	ASN	0	0.038	0.015	51.586	-0.003	-0.003	0.000	0.000	0.000	0.000
54	C	54	TYR	0	-0.005	-0.057	45.971	0.000	0.000	0.000	0.000	0.000	0.000
55	C	55	GLU	-1	-0.917	-0.953	50.835	-0.055	-0.055	0.000	0.000	0.000	0.000
56	C	56	ASP	-1	-0.825	-0.908	52.980	-0.045	-0.045	0.000	0.000	0.000	0.000
57	C	57	LEU	0	-0.100	-0.059	51.877	0.001	0.001	0.000	0.000	0.000	0.000
58	C	58	LEU	0	-0.013	-0.007	49.008	0.000	0.000	0.000	0.000	0.000	0.000
59	C	59	ILE	0	-0.003	0.000	52.482	0.000	0.000	0.000	0.000	0.000	0.000
60	C	60	ARG	1	0.898	0.938	55.870	0.046	0.046	0.000	0.000	0.000	0.000
61	C	61	LYS	1	0.850	0.954	50.973	0.056	0.056	0.000	0.000	0.000	0.000
62	C	62	SER	0	0.029	-0.012	54.450	0.000	0.000	0.000	0.000	0.000	0.000
63	C	63	ASN	0	0.035	0.008	51.593	-0.003	-0.003	0.000	0.000	0.000	0.000
64	C	64	HIS	0	0.040	0.031	51.116	-0.003	-0.003	0.000	0.000	0.000	0.000
65	C	65	ASN	0	-0.033	-0.012	52.328	0.001	0.001	0.000	0.000	0.000	0.000
66	C	66	PHE	0	-0.008	0.002	46.710	-0.001	-0.001	0.000	0.000	0.000	0.000
67	C	67	LEU	0	-0.019	-0.012	47.167	0.000	0.000	0.000	0.000	0.000	0.000
68	C	68	VAL	0	0.044	0.020	41.659	-0.003	-0.003	0.000	0.000	0.000	0.000
69	C	69	GLN	0	-0.027	-0.009	41.625	0.004	0.004	0.000	0.000	0.000	0.000
70	C	70	ALA	0	0.049	0.026	38.315	-0.005	-0.005	0.000	0.000	0.000	0.000
71	C	71	GLY	0	0.019	0.008	37.805	0.002	0.002	0.000	0.000	0.000	0.000
72	C	72	ASN	0	-0.002	-0.004	38.489	0.003	0.003	0.000	0.000	0.000	0.000
73	C	73	VAL	0	-0.021	-0.004	41.603	0.005	0.005	0.000	0.000	0.000	0.000
74	C	74	GLN	0	0.030	0.009	43.161	-0.004	-0.004	0.000	0.000	0.000	0.000
75	C	75	LEU	0	-0.026	-0.010	40.758	0.002	0.002	0.000	0.000	0.000	0.000
76	C	76	ARG	1	0.872	0.929	45.367	0.059	0.059	0.000	0.000	0.000	0.000
77	C	77	VAL	0	0.005	0.006	46.336	-0.002	-0.002	0.000	0.000	0.000	0.000
78	C	78	ILE	0	-0.055	-0.035	48.589	0.004	0.004	0.000	0.000	0.000	0.000
79	C	79	GLY	0	-0.005	-0.012	49.209	0.002	0.002	0.000	0.000	0.000	0.000
80	C	80	HIS	1	0.854	0.933	47.598	0.056	0.056	0.000	0.000	0.000	0.000
81	C	81	SER	0	-0.007	-0.003	46.759	0.002	0.002	0.000	0.000	0.000	0.000
82	C	82	MET	0	0.021	0.025	45.738	-0.003	-0.003	0.000	0.000	0.000	0.000
83	C	83	GLN	0	0.019	0.029	40.530	0.003	0.003	0.000	0.000	0.000	0.000
84	C	84	ASN	0	-0.003	0.004	41.560	0.000	0.000	0.000	0.000	0.000	0.000
85	C	85	CYS	0	0.008	0.006	40.657	0.005	0.005	0.000	0.000	0.000	0.000
86	C	86	VAL	0	-0.009	0.001	37.736	-0.002	-0.002	0.000	0.000	0.000	0.000
87	C	87	LEU	0	-0.050	-0.036	41.140	0.005	0.005	0.000	0.000	0.000	0.000
88	C	88	LYS	1	0.929	0.962	41.131	0.084	0.084	0.000	0.000	0.000	0.000
89	C	89	LEU	0	-0.004	-0.002	42.843	0.006	0.006	0.000	0.000	0.000	0.000
90	C	90	LYS	1	0.829	0.918	43.604	0.072	0.072	0.000	0.000	0.000	0.000
91	C	91	VAL	0	0.017	-0.005	42.560	0.004	0.004	0.000	0.000	0.000	0.000
92	C	92	ASP	-1	-0.819	-0.906	45.765	-0.066	-0.066	0.000	0.000	0.000	0.000
93	C	93	THR	0	-0.032	-0.007	42.404	0.001	0.001	0.000	0.000	0.000	0.000
94	C	94	ALA	0	0.010	-0.008	40.386	-0.003	-0.003	0.000	0.000	0.000	0.000
95	C	95	ASN	0	-0.008	-0.016	34.227	0.003	0.003	0.000	0.000	0.000	0.000
96	C	96	PRO	0	-0.005	-0.001	36.806	-0.004	-0.004	0.000	0.000	0.000	0.000
97	C	97	LYS	1	0.891	0.942	31.777	0.123	0.123	0.000	0.000	0.000	0.000
98	C	98	THR	0	0.024	0.016	31.573	-0.012	-0.012	0.000	0.000	0.000	0.000
99	C	99	PRO	0	-0.066	-0.020	27.911	0.000	0.000	0.000	0.000	0.000	0.000
100	C	100	LYS	1	0.923	0.926	27.119	0.192	0.192	0.000	0.000	0.000	0.000
101	C	101	TYR	0	-0.044	-0.029	28.214	-0.020	-0.020	0.000	0.000	0.000	0.000
102	C	102	LYS	1	0.873	0.934	25.838	0.228	0.228	0.000	0.000	0.000	0.000
103	C	103	PHE	0	-0.003	0.001	30.062	-0.008	-0.008	0.000	0.000	0.000	0.000
104	C	104	VAL	0	0.014	0.008	27.004	0.005	0.005	0.000	0.000	0.000	0.000
105	C	105	ARG	1	0.819	0.883	30.484	0.121	0.121	0.000	0.000	0.000	0.000
106	C	106	ILE	0	-0.054	-0.016	25.365	-0.003	-0.003	0.000	0.000	0.000	0.000
107	C	107	GLN	0	0.014	-0.012	26.964	0.025	0.025	0.000	0.000	0.000	0.000
108	C	108	PRO	0	0.003	-0.003	27.011	-0.015	-0.015	0.000	0.000	0.000	0.000
109	C	109	GLY	0	0.028	0.008	24.172	0.000	0.000	0.000	0.000	0.000	0.000
110	C	110	GLN	0	-0.007	0.007	22.195	-0.010	-0.010	0.000	0.000	0.000	0.000
111	C	111	THR	0	-0.040	-0.037	18.032	0.027	0.027	0.000	0.000	0.000	0.000
112	C	112	PHE	0	0.001	0.003	21.083	0.004	0.004	0.000	0.000	0.000	0.000
113	C	113	SER	0	0.018	0.006	19.103	-0.020	-0.020	0.000	0.000	0.000	0.000
114	C	114	VAL	0	0.011	0.006	21.386	0.027	0.027	0.000	0.000	0.000	0.000
115	C	115	LEU	0	-0.001	0.002	23.879	-0.014	-0.014	0.000	0.000	0.000	0.000
116	C	116	ALA	0	0.020	0.028	25.959	0.017	0.017	0.000	0.000	0.000	0.000
117	C	117	CYS	0	-0.044	-0.009	28.403	-0.002	-0.002	0.000	0.000	0.000	0.000
118	C	118	TYR	0	0.052	0.013	30.808	0.008	0.008	0.000	0.000	0.000	0.000
119	C	119	ASN	0	-0.001	0.003	34.687	0.000	0.000	0.000	0.000	0.000	0.000
120	C	120	GLY	0	0.019	0.010	35.187	0.003	0.003	0.000	0.000	0.000	0.000
121	C	121	SER	0	-0.058	-0.013	32.886	-0.004	-0.004	0.000	0.000	0.000	0.000
122	C	122	PRO	0	0.012	-0.019	27.660	0.001	0.001	0.000	0.000	0.000	0.000
123	C	123	SER	0	-0.070	-0.023	28.554	0.006	0.006	0.000	0.000	0.000	0.000
124	C	124	GLY	0	0.033	0.001	24.420	0.001	0.001	0.000	0.000	0.000	0.000
125	C	125	VAL	0	-0.033	-0.017	19.699	0.004	0.004	0.000	0.000	0.000	0.000
126	C	126	TYR	0	0.013	0.014	19.763	-0.013	-0.013	0.000	0.000	0.000	0.000
127	C	127	GLN	0	0.048	0.031	17.004	0.010	0.010	0.000	0.000	0.000	0.000
128	C	128	CYS	0	-0.011	0.013	19.800	0.026	0.026	0.000	0.000	0.000	0.000
129	C	129	ALA	0	0.007	-0.001	21.281	-0.022	-0.022	0.000	0.000	0.000	0.000
130	C	130	MET	0	-0.031	0.018	23.167	0.025	0.025	0.000	0.000	0.000	0.000
131	C	131	ARG	1	0.771	0.849	23.263	0.158	0.158	0.000	0.000	0.000	0.000
132	C	132	PRO	0	0.078	0.035	26.824	0.002	0.002	0.000	0.000	0.000	0.000
133	C	133	ASN	0	-0.066	-0.015	29.786	-0.002	-0.002	0.000	0.000	0.000	0.000
134	C	134	PHE	0	-0.028	-0.032	31.238	0.005	0.005	0.000	0.000	0.000	0.000
135	C	135	THR	0	-0.040	-0.023	31.097	0.002	0.002	0.000	0.000	0.000	0.000
136	C	136	ILE	0	-0.002	-0.008	26.951	-0.013	-0.013	0.000	0.000	0.000	0.000
137	C	137	LYS	1	0.887	0.937	25.324	0.146	0.146	0.000	0.000	0.000	0.000
138	C	138	GLY	0	0.014	0.021	25.500	-0.015	-0.015	0.000	0.000	0.000	0.000
139	C	139	SER	0	-0.008	-0.017	26.735	0.015	0.015	0.000	0.000	0.000	0.000
140	C	140	PHE	0	-0.055	-0.037	28.449	-0.010	-0.010	0.000	0.000	0.000	0.000
141	C	141	LEU	0	0.084	0.056	31.750	0.009	0.009	0.000	0.000	0.000	0.000
142	C	142	ASN	0	0.026	0.007	34.745	-0.005	-0.005	0.000	0.000	0.000	0.000
143	C	143	GLY	0	0.054	0.030	37.571	0.000	0.000	0.000	0.000	0.000	0.000
144	C	144	SER	0	-0.015	-0.016	32.694	-0.005	-0.005	0.000	0.000	0.000	0.000
145	C	145	SER	0	-0.021	-0.005	33.898	-0.009	-0.009	0.000	0.000	0.000	0.000
146	C	146	GLY	0	0.035	0.010	35.342	0.003	0.003	0.000	0.000	0.000	0.000
147	C	147	SER	0	-0.042	-0.017	29.937	-0.007	-0.007	0.000	0.000	0.000	0.000
148	C	148	VAL	0	0.004	0.002	28.212	0.003	0.003	0.000	0.000	0.000	0.000
149	C	149	GLY	0	-0.023	-0.017	25.877	-0.012	-0.012	0.000	0.000	0.000	0.000
150	C	150	PHE	0	-0.018	-0.025	21.674	0.012	0.012	0.000	0.000	0.000	0.000
151	C	151	ASN	0	0.001	-0.011	20.161	-0.059	-0.059	0.000	0.000	0.000	0.000
152	C	152	ILE	0	-0.041	-0.013	19.783	0.035	0.035	0.000	0.000	0.000	0.000
153	C	153	ASP	-1	-0.793	-0.896	19.348	-0.323	-0.323	0.000	0.000	0.000	0.000
154	C	154	TYR	0	0.019	0.016	19.258	0.022	0.022	0.000	0.000	0.000	0.000
155	C	155	ASP	-1	-0.822	-0.898	21.527	-0.184	-0.184	0.000	0.000	0.000	0.000
156	C	156	CYS	0	0.026	0.048	23.489	0.030	0.030	0.000	0.000	0.000	0.000
157	C	157	VAL	0	0.002	0.008	24.025	-0.026	-0.026	0.000	0.000	0.000	0.000
158	C	158	SER	0	0.003	0.001	24.792	0.027	0.027	0.000	0.000	0.000	0.000
159	C	159	PHE	0	0.030	0.000	25.932	-0.016	-0.016	0.000	0.000	0.000	0.000
160	C	160	CYS	0	0.029	0.010	26.276	0.003	0.003	0.000	0.000	0.000	0.000
161	C	161	TYR	0	-0.017	0.018	28.321	0.009	0.009	0.000	0.000	0.000	0.000
162	C	162	MET	0	0.019	0.025	30.150	-0.001	-0.001	0.000	0.000	0.000	0.000
163	C	163	HIS	0	0.037	0.024	31.706	0.002	0.002	0.000	0.000	0.000	0.000
164	C	164	HIS	1	0.784	0.887	33.449	0.112	0.112	0.000	0.000	0.000	0.000
165	C	165	MET	0	0.018	0.019	36.323	0.007	0.007	0.000	0.000	0.000	0.000
166	C	166	GLU	-1	-0.854	-0.919	34.379	-0.096	-0.096	0.000	0.000	0.000	0.000
167	C	167	LEU	0	-0.037	-0.011	35.611	0.006	0.006	0.000	0.000	0.000	0.000
168	C	168	PRO	0	0.031	0.004	36.873	0.000	0.000	0.000	0.000	0.000	0.000
169	C	169	THR	0	-0.044	-0.028	34.819	0.002	0.002	0.000	0.000	0.000	0.000
170	C	170	GLY	0	0.028	0.024	33.362	0.000	0.000	0.000	0.000	0.000	0.000
171	C	171	VAL	0	-0.029	0.002	30.282	-0.008	-0.008	0.000	0.000	0.000	0.000
172	C	172	HIS	0	-0.026	-0.020	30.382	-0.002	-0.002	0.000	0.000	0.000	0.000
173	C	173	ALA	0	0.038	0.012	32.345	-0.005	-0.005	0.000	0.000	0.000	0.000
174	C	174	GLY	0	0.030	-0.006	33.727	0.002	0.002	0.000	0.000	0.000	0.000
175	C	175	THR	0	-0.060	-0.024	34.600	0.004	0.004	0.000	0.000	0.000	0.000
176	C	176	ASP	-1	-0.697	-0.835	32.759	-0.131	-0.131	0.000	0.000	0.000	0.000
177	C	177	LEU	0	-0.018	-0.014	31.305	0.007	0.007	0.000	0.000	0.000	0.000
178	C	178	GLU	-1	-0.909	-0.945	34.855	-0.103	-0.103	0.000	0.000	0.000	0.000
179	C	179	GLY	0	-0.032	-0.012	37.314	0.008	0.008	0.000	0.000	0.000	0.000
180	C	180	ASN	0	-0.015	-0.031	37.538	0.012	0.012	0.000	0.000	0.000	0.000
181	C	181	PHE	0	0.047	0.006	36.595	-0.008	-0.008	0.000	0.000	0.000	0.000
182	C	182	TYR	0	-0.043	-0.016	30.452	0.000	0.000	0.000	0.000	0.000	0.000
183	C	183	GLY	0	0.048	0.019	34.920	0.002	0.002	0.000	0.000	0.000	0.000
184	C	184	PRO	0	-0.054	-0.021	36.771	0.001	0.001	0.000	0.000	0.000	0.000
185	C	185	PHE	0	-0.015	-0.006	35.143	0.005	0.005	0.000	0.000	0.000	0.000
186	C	186	VAL	0	0.006	-0.008	40.440	-0.001	-0.001	0.000	0.000	0.000	0.000
187	C	187	ASP	-1	-0.727	-0.807	42.131	-0.076	-0.076	0.000	0.000	0.000	0.000
188	C	188	ARG	1	0.972	0.989	43.620	0.060	0.060	0.000	0.000	0.000	0.000
189	C	189	GLN	0	0.009	0.000	45.490	-0.004	-0.004	0.000	0.000	0.000	0.000
190	C	190	THR	0	-0.008	-0.014	46.049	0.004	0.004	0.000	0.000	0.000	0.000
191	C	191	ALA	0	-0.019	0.000	44.853	-0.003	-0.003	0.000	0.000	0.000	0.000
192	C	192	GLN	0	0.014	0.006	41.469	-0.002	-0.002	0.000	0.000	0.000	0.000
193	C	193	ALA	0	0.001	0.005	39.970	-0.003	-0.003	0.000	0.000	0.000	0.000
194	C	194	ALA	0	0.026	0.014	35.248	-0.001	-0.001	0.000	0.000	0.000	0.000
195	C	195	GLY	0	0.010	0.006	36.735	0.004	0.004	0.000	0.000	0.000	0.000
196	C	196	THR	0	0.012	0.001	34.605	-0.002	-0.002	0.000	0.000	0.000	0.000
197	C	197	ASP	-1	-0.837	-0.899	28.293	-0.128	-0.128	0.000	0.000	0.000	0.000
198	C	198	THR	0	-0.006	-0.017	29.490	0.004	0.004	0.000	0.000	0.000	0.000
199	C	199	THR	0	-0.026	-0.017	23.304	-0.010	-0.010	0.000	0.000	0.000	0.000
200	C	200	ILE	0	-0.023	-0.010	22.508	0.004	0.004	0.000	0.000	0.000	0.000
201	C	201	THR	0	0.034	-0.022	22.096	-0.016	-0.016	0.000	0.000	0.000	0.000
202	C	202	VAL	0	0.011	0.002	20.746	-0.009	-0.009	0.000	0.000	0.000	0.000
203	C	203	ASN	0	-0.003	-0.015	18.458	-0.033	-0.033	0.000	0.000	0.000	0.000
204	C	204	VAL	0	0.014	0.025	17.101	-0.034	-0.034	0.000	0.000	0.000	0.000
205	C	205	LEU	0	0.015	0.001	16.820	-0.012	-0.012	0.000	0.000	0.000	0.000
206	C	206	ALA	0	0.023	0.018	15.210	-0.020	-0.020	0.000	0.000	0.000	0.000
207	C	207	TRP	0	-0.003	-0.001	12.585	-0.074	-0.074	0.000	0.000	0.000	0.000
208	C	208	LEU	0	0.003	-0.002	12.298	-0.007	-0.007	0.000	0.000	0.000	0.000
209	C	209	TYR	0	-0.021	-0.041	12.637	0.005	0.005	0.000	0.000	0.000	0.000
210	C	210	ALA	0	0.023	0.010	8.706	-0.064	-0.064	0.000	0.000	0.000	0.000
211	C	211	ALA	0	-0.010	-0.002	7.645	-0.166	-0.166	0.000	0.000	0.000	0.000
212	C	212	VAL	0	-0.014	-0.006	8.158	0.047	0.047	0.000	0.000	0.000	0.000
213	C	213	ILE	0	-0.051	-0.019	5.426	0.037	0.037	0.000	0.000	0.000	0.000
214	C	214	ASN	0	-0.064	-0.042	2.906	-2.196	-0.950	0.299	-0.682	-0.863	-0.006
215	C	215	GLY	0	0.011	0.017	4.103	0.255	0.365	0.000	-0.041	-0.068	0.000
216	C	216	ASP	-1	-0.875	-0.931	6.679	0.639	0.639	0.000	0.000	0.000	0.000
217	C	217	ARG	1	0.983	0.972	9.540	-0.069	-0.069	0.000	0.000	0.000	0.000
218	C	218	TRP	0	-0.036	-0.028	12.472	-0.026	-0.026	0.000	0.000	0.000	0.000
219	C	219	PHE	0	0.001	-0.001	12.574	-0.001	-0.001	0.000	0.000	0.000	0.000
220	C	220	LEU	0	-0.022	0.005	14.247	-0.020	-0.020	0.000	0.000	0.000	0.000
221	C	221	ASN	0	0.004	-0.004	17.753	0.013	0.013	0.000	0.000	0.000	0.000
222	C	222	ARG	1	0.936	0.971	21.394	-0.041	-0.041	0.000	0.000	0.000	0.000
223	C	223	PHE	0	-0.027	-0.019	23.835	0.004	0.004	0.000	0.000	0.000	0.000
224	C	224	THR	0	0.027	-0.001	24.650	-0.008	-0.008	0.000	0.000	0.000	0.000
225	C	225	THR	0	-0.032	-0.015	26.385	0.008	0.008	0.000	0.000	0.000	0.000
226	C	226	THR	0	0.011	-0.010	28.641	-0.008	-0.008	0.000	0.000	0.000	0.000
227	C	227	LEU	0	0.074	0.020	27.797	0.000	0.000	0.000	0.000	0.000	0.000
228	C	228	ASN	0	-0.027	-0.008	30.238	-0.003	-0.003	0.000	0.000	0.000	0.000
229	C	229	ASP	-1	-0.828	-0.905	31.875	-0.041	-0.041	0.000	0.000	0.000	0.000
230	C	230	PHE	0	-0.034	-0.017	24.580	0.003	0.003	0.000	0.000	0.000	0.000
231	C	231	ASN	0	0.050	0.020	29.549	-0.004	-0.004	0.000	0.000	0.000	0.000
232	C	232	LEU	0	-0.009	0.012	31.120	0.002	0.002	0.000	0.000	0.000	0.000
233	C	233	VAL	0	-0.046	-0.029	29.237	0.004	0.004	0.000	0.000	0.000	0.000
234	C	234	ALA	0	0.032	0.015	28.342	0.001	0.001	0.000	0.000	0.000	0.000
235	C	235	MET	0	0.015	0.003	29.764	-0.003	-0.003	0.000	0.000	0.000	0.000
236	C	236	LYS	1	0.879	0.947	32.914	0.036	0.036	0.000	0.000	0.000	0.000
237	C	237	TYR	0	-0.010	-0.002	28.724	0.004	0.004	0.000	0.000	0.000	0.000
238	C	238	ASN	0	-0.032	-0.010	29.346	-0.008	-0.008	0.000	0.000	0.000	0.000
239	C	239	TYR	0	0.026	-0.002	22.932	-0.013	-0.013	0.000	0.000	0.000	0.000
240	C	240	GLU	-1	-0.890	-0.900	26.810	-0.111	-0.111	0.000	0.000	0.000	0.000
241	C	241	PRO	0	0.011	0.012	28.065	-0.001	-0.001	0.000	0.000	0.000	0.000
242	C	242	LEU	0	-0.031	-0.012	23.848	-0.010	-0.010	0.000	0.000	0.000	0.000
243	C	243	THR	0	0.023	-0.015	27.718	0.010	0.010	0.000	0.000	0.000	0.000
244	C	244	GLN	0	0.002	-0.030	27.483	-0.001	-0.001	0.000	0.000	0.000	0.000
245	C	245	ASP	-1	-0.858	-0.925	27.491	-0.133	-0.133	0.000	0.000	0.000	0.000
246	C	246	HIS	0	-0.019	-0.009	24.037	-0.013	-0.013	0.000	0.000	0.000	0.000
247	C	247	VAL	0	-0.030	-0.012	22.932	-0.018	-0.018	0.000	0.000	0.000	0.000
248	C	248	ASP	-1	-0.823	-0.906	22.883	-0.143	-0.143	0.000	0.000	0.000	0.000
249	C	249	ILE	0	-0.044	-0.015	20.218	-0.019	-0.019	0.000	0.000	0.000	0.000
250	C	250	LEU	0	-0.062	-0.032	17.705	-0.036	-0.036	0.000	0.000	0.000	0.000
251	C	251	GLY	0	0.059	0.039	18.487	-0.006	-0.006	0.000	0.000	0.000	0.000
252	C	252	PRO	0	0.008	-0.005	16.950	0.002	0.002	0.000	0.000	0.000	0.000
253	C	253	LEU	0	0.000	0.005	12.472	-0.022	-0.022	0.000	0.000	0.000	0.000
254	C	254	SER	0	-0.061	-0.037	14.783	0.011	0.011	0.000	0.000	0.000	0.000
255	C	255	ALA	0	0.001	-0.010	17.325	0.020	0.020	0.000	0.000	0.000	0.000
256	C	256	GLN	0	-0.035	-0.008	10.134	-0.077	-0.077	0.000	0.000	0.000	0.000
257	C	257	THR	0	-0.046	-0.036	11.316	0.031	0.031	0.000	0.000	0.000	0.000
258	C	258	GLY	0	0.000	0.012	13.653	0.042	0.042	0.000	0.000	0.000	0.000
259	C	259	ILE	0	-0.047	-0.011	15.408	0.029	0.029	0.000	0.000	0.000	0.000
260	C	260	ALA	0	0.088	0.074	18.142	-0.027	-0.027	0.000	0.000	0.000	0.000
261	C	261	VAL	0	0.070	0.032	20.321	0.002	0.002	0.000	0.000	0.000	0.000
262	C	262	LEU	0	0.002	-0.004	21.604	0.003	0.003	0.000	0.000	0.000	0.000
263	C	263	ASP	-1	-0.814	-0.903	21.739	-0.051	-0.051	0.000	0.000	0.000	0.000
264	C	264	MET	0	-0.010	0.014	14.954	0.020	0.020	0.000	0.000	0.000	0.000
265	C	265	CYS	0	-0.081	-0.044	20.159	0.003	0.003	0.000	0.000	0.000	0.000
266	C	266	ALA	0	-0.025	-0.008	23.197	0.010	0.010	0.000	0.000	0.000	0.000
267	C	267	SER	0	0.010	0.003	19.218	0.008	0.008	0.000	0.000	0.000	0.000
268	C	268	LEU	0	-0.006	0.002	20.507	0.010	0.010	0.000	0.000	0.000	0.000
269	C	269	LYS	1	0.878	0.933	21.868	0.049	0.049	0.000	0.000	0.000	0.000
270	C	270	GLU	-1	-0.852	-0.921	23.334	0.022	0.022	0.000	0.000	0.000	0.000
271	C	271	LEU	0	0.008	0.008	18.159	0.009	0.009	0.000	0.000	0.000	0.000
272	C	272	LEU	0	-0.047	-0.011	22.757	0.006	0.006	0.000	0.000	0.000	0.000
273	C	273	GLN	0	-0.072	-0.026	25.667	0.001	0.001	0.000	0.000	0.000	0.000
274	C	274	ASN	0	-0.033	-0.011	25.234	0.002	0.002	0.000	0.000	0.000	0.000
275	C	275	GLY	0	-0.014	0.006	24.087	0.010	0.010	0.000	0.000	0.000	0.000
276	C	276	MET	0	0.016	0.010	17.618	0.011	0.011	0.000	0.000	0.000	0.000
277	C	277	ASN	0	-0.061	-0.031	20.660	0.021	0.021	0.000	0.000	0.000	0.000
278	C	278	GLY	0	0.023	0.015	21.680	0.012	0.012	0.000	0.000	0.000	0.000
279	C	279	ARG	1	0.856	0.946	16.631	-0.081	-0.081	0.000	0.000	0.000	0.000
280	C	280	THR	0	0.020	-0.001	13.602	-0.021	-0.021	0.000	0.000	0.000	0.000
281	C	281	ILE	0	-0.024	-0.010	12.405	0.045	0.045	0.000	0.000	0.000	0.000
282	C	282	LEU	0	-0.021	-0.013	7.364	-0.064	-0.064	0.000	0.000	0.000	0.000
283	C	283	GLY	0	-0.028	-0.005	10.387	-0.064	-0.064	0.000	0.000	0.000	0.000
284	C	284	SER	0	0.002	0.010	12.575	-0.035	-0.035	0.000	0.000	0.000	0.000
285	C	285	ALA	0	0.031	-0.001	15.618	0.023	0.023	0.000	0.000	0.000	0.000
286	C	286	LEU	0	-0.040	-0.012	18.675	-0.001	-0.001	0.000	0.000	0.000	0.000
287	C	287	LEU	0	0.004	-0.007	18.101	-0.008	-0.008	0.000	0.000	0.000	0.000
288	C	288	GLU	-1	-0.870	-0.923	15.395	-0.234	-0.234	0.000	0.000	0.000	0.000
289	C	289	ASP	-1	-0.720	-0.838	17.796	-0.198	-0.198	0.000	0.000	0.000	0.000
290	C	290	GLU	-1	-0.815	-0.910	18.284	-0.248	-0.248	0.000	0.000	0.000	0.000
291	C	291	PHE	0	-0.010	-0.014	12.669	-0.048	-0.048	0.000	0.000	0.000	0.000
292	C	292	THR	0	-0.021	0.000	15.998	0.025	0.025	0.000	0.000	0.000	0.000
293	C	293	PRO	0	0.075	0.011	15.443	-0.073	-0.073	0.000	0.000	0.000	0.000
294	C	294	PHE	0	0.004	0.009	14.936	-0.069	-0.069	0.000	0.000	0.000	0.000
295	C	295	ASP	-1	-0.751	-0.838	13.611	-0.657	-0.657	0.000	0.000	0.000	0.000
296	C	296	VAL	0	0.015	0.011	10.103	-0.194	-0.194	0.000	0.000	0.000	0.000
297	C	297	VAL	0	0.032	0.012	9.787	-0.229	-0.229	0.000	0.000	0.000	0.000
298	C	298	ARG	1	0.807	0.924	10.455	0.678	0.678	0.000	0.000	0.000	0.000
299	C	299	GLN	0	-0.057	-0.042	6.753	-0.317	-0.317	0.000	0.000	0.000	0.000
300	C	300	CYS	0	-0.043	-0.019	5.679	-0.756	-0.756	0.000	0.000	0.000	0.000
301	C	301	SER	0	-0.041	-0.014	6.683	0.208	0.208	0.000	0.000	0.000	0.000
302	C	302	GLY	0	0.001	0.013	8.954	0.171	0.171	0.000	0.000	0.000	0.000
303	C	303	VAL	0	-0.024	-0.012	10.530	0.024	0.024	0.000	0.000	0.000	0.000
304	C	304	THR	0	-0.012	-0.019	13.848	-0.002	-0.002	0.000	0.000	0.000	0.000
305	C	305	PHE	0	-0.062	-0.033	15.499	0.016	0.016	0.000	0.000	0.000	0.000
306	C	306	GLN	-1	-0.925	-0.950	19.720	-0.104	-0.104	0.000	0.000	0.000	0.000
307	C	501	HOH	0	-0.077	-0.051	57.680	0.001	0.001	0.000	0.000	0.000	0.000
308	C	502	HOH	0	-0.048	-0.054	24.184	0.009	0.009	0.000	0.000	0.000	0.000
309	C	504	HOH	0	-0.032	-0.040	24.107	0.009	0.009	0.000	0.000	0.000	0.000
310	C	505	HOH	0	0.000	-0.006	19.865	0.012	0.012	0.000	0.000	0.000	0.000
311	C	506	HOH	0	-0.026	-0.024	20.952	-0.005	-0.005	0.000	0.000	0.000	0.000
312	C	508	HOH	0	-0.017	-0.011	46.125	0.001	0.001	0.000	0.000	0.000	0.000
313	C	509	HOH	0	-0.039	-0.026	14.124	-0.030	-0.030	0.000	0.000	0.000	0.000
314	C	510	HOH	0	-0.043	-0.030	11.939	-0.035	-0.035	0.000	0.000	0.000	0.000
315	C	511	HOH	0	-0.005	-0.006	25.553	0.005	0.005	0.000	0.000	0.000	0.000
316	C	512	HOH	0	-0.019	-0.024	46.044	0.000	0.000	0.000	0.000	0.000	0.000
317	C	513	HOH	0	0.039	0.018	19.555	-0.013	-0.013	0.000	0.000	0.000	0.000
318	C	514	HOH	0	-0.014	-0.014	33.182	-0.002	-0.002	0.000	0.000	0.000	0.000
319	C	515	HOH	0	-0.019	-0.034	42.436	-0.002	-0.002	0.000	0.000	0.000	0.000
320	C	516	HOH	0	-0.025	-0.026	23.857	-0.001	-0.001	0.000	0.000	0.000	0.000

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