FMO DATABASE

FMODB ID: 9Y9R2

Calculation Name: 6XHU-A-Xray170

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 6XHU

Chain ID: A

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	332
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4392182.59452
FMO2-HF: Nuclear repulsion	4268141.142811
FMO2-HF: Total energy	-124041.451709
FMO2-MP2: Total energy	-124390.384002

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.
-5.981	-2.104	0.352	-2.043	-2.186	-0.006

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 : -0.013 / q_NPA : -0.005

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	0.013	-0.003	3.791	-2.575	-0.740	-0.005	-0.982	-0.847	0.005
4	A	4	ARG	1	0.908	0.950	6.607	1.388	1.388	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.842	0.914	9.883	0.336	0.336	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.001	0.014	8.877	0.086	0.086	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.037	0.029	13.375	0.078	0.078	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.019	-0.013	15.890	-0.090	-0.090	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.018	0.009	16.695	0.034	0.034	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.010	-0.027	19.057	0.025	0.025	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.030	0.031	22.415	0.033	0.033	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.862	0.919	23.165	0.353	0.353	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.014	0.008	25.472	0.024	0.024	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.799	-0.886	24.681	-0.291	-0.291	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.080	-0.028	28.679	0.018	0.018	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.028	-0.015	30.780	0.015	0.015	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.054	0.015	30.723	0.006	0.006	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.002	-0.002	33.697	0.005	0.005	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.007	-0.004	37.314	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.012	-0.017	39.536	0.005	0.005	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.019	0.052	42.418	0.000	0.000	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.037	0.002	45.274	0.003	0.003	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.002	0.002	48.328	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.016	-0.032	48.377	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.017	0.021	44.088	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.024	-0.062	40.718	0.001	0.001	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.038	-0.017	38.836	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.036	-0.015	34.848	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.027	0.005	37.084	0.005	0.005	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.006	0.003	32.075	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.031	-0.011	35.587	0.007	0.007	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.001	0.004	32.753	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.808	-0.906	36.765	-0.134	-0.134	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.879	-0.935	39.409	-0.109	-0.109	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.035	-0.011	40.905	0.008	0.008	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.002	-0.002	39.396	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.010	-0.001	37.394	0.009	0.009	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.003	-0.008	38.296	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.041	0.026	37.774	0.005	0.005	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.868	0.913	40.483	0.090	0.090	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.075	-0.040	39.847	0.008	0.008	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.014	0.008	43.166	0.003	0.003	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.065	-0.037	44.799	0.004	0.004	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.076	-0.024	47.270	0.005	0.005	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.004	-0.013	48.000	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.025	-0.022	47.823	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.954	-0.965	48.918	-0.052	-0.052	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.800	-0.891	50.663	-0.063	-0.063	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.012	0.011	43.721	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.007	0.013	48.068	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.099	-0.059	50.259	0.000	0.000	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.034	0.050	48.130	0.002	0.002	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.039	0.026	51.391	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.042	-0.026	45.738	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.884	-0.944	51.094	-0.069	-0.069	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.910	-0.959	53.594	-0.054	-0.054	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.063	-0.047	51.352	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.023	-0.020	49.858	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.008	0.008	52.948	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.860	0.936	56.494	0.055	0.055	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.876	0.962	51.422	0.071	0.071	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.051	0.018	54.665	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.038	0.007	51.879	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	64	HIS	0	-0.008	-0.009	51.468	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.058	-0.025	52.588	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.021	0.009	47.201	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.005	0.003	47.033	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.028	0.011	42.022	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.004	-0.013	41.162	0.007	0.007	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.050	0.034	37.960	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.023	0.012	38.133	0.001	0.001	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.044	-0.023	38.678	0.009	0.009	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.003	0.020	40.755	0.005	0.005	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.003	-0.010	43.053	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.008	0.007	41.683	0.001	0.001	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.929	0.975	45.694	0.081	0.081	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.017	0.009	46.966	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.066	-0.038	48.951	0.005	0.005	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.025	-0.019	49.452	0.004	0.004	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.009	-0.001	48.382	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	81	SER	0	0.007	0.005	47.520	0.003	0.003	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.027	0.039	46.353	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.016	0.020	41.756	0.001	0.001	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.037	-0.021	42.010	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.007	-0.005	40.964	0.004	0.004	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.005	0.006	38.489	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.020	-0.021	41.736	0.006	0.006	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.901	0.938	42.288	0.101	0.101	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.010	0.000	43.540	0.007	0.007	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.922	0.976	44.121	0.090	0.090	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.020	-0.019	43.118	0.005	0.005	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.853	-0.947	46.232	-0.092	-0.092	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.057	-0.015	42.435	0.000	0.000	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.022	-0.007	41.153	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.018	-0.022	34.560	0.001	0.001	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.006	0.012	37.282	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.874	0.931	31.769	0.185	0.185	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.004	-0.002	32.229	-0.013	-0.013	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.015	0.007	28.826	0.000	0.000	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.985	0.989	29.015	0.204	0.204	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.028	-0.020	29.152	-0.020	-0.020	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.911	0.944	27.897	0.235	0.235	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.014	0.023	30.915	-0.013	-0.013	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.001	-0.009	27.775	0.004	0.004	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.842	0.914	31.044	0.127	0.127	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.035	-0.008	26.061	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.020	0.000	27.689	0.019	0.019	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.009	-0.006	27.003	-0.017	-0.017	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.024	0.009	24.171	0.003	0.003	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.009	-0.007	22.307	-0.022	-0.022	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.027	-0.027	18.041	0.018	0.018	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.025	-0.010	21.102	0.002	0.002	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.013	0.008	19.458	-0.029	-0.029	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.011	0.010	21.729	0.031	0.031	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.001	0.007	24.121	-0.022	-0.022	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.025	0.020	26.218	0.024	0.024	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.016	0.006	28.372	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.047	0.020	30.617	0.013	0.013	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.030	-0.019	34.518	0.003	0.003	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.057	0.035	35.441	0.003	0.003	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.076	-0.024	32.972	-0.011	-0.011	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.029	-0.014	27.740	0.000	0.000	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.054	-0.014	28.140	0.005	0.005	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.020	-0.004	23.992	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.025	-0.012	19.781	0.013	0.013	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.015	0.004	19.693	-0.019	-0.019	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.035	0.027	16.770	0.023	0.023	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.043	-0.008	19.337	0.026	0.026	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.046	0.013	21.122	-0.018	-0.018	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.009	0.025	22.685	0.024	0.024	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.748	0.853	23.144	0.167	0.167	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.014	0.010	26.568	0.001	0.001	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.022	0.017	29.607	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.007	-0.024	31.056	0.006	0.006	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.017	-0.003	31.121	0.000	0.000	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.022	0.001	26.744	-0.011	-0.011	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.953	0.971	25.811	0.147	0.147	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.032	0.024	25.469	-0.020	-0.020	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.063	-0.037	26.514	0.018	0.018	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.001	-0.012	28.210	-0.014	-0.014	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.048	0.034	31.501	0.012	0.012	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.050	0.004	34.620	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.036	0.020	37.320	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.031	-0.009	32.556	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.048	-0.022	33.946	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.052	0.006	35.567	0.002	0.002	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.055	-0.018	30.100	-0.009	-0.009	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.008	-0.001	28.763	0.006	0.006	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.024	-0.019	26.209	-0.019	-0.019	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.028	-0.030	22.130	0.016	0.016	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.054	0.013	21.099	-0.067	-0.067	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.033	-0.012	20.150	0.033	0.033	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.954	-0.969	20.650	-0.333	-0.333	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.040	0.004	20.558	0.032	0.032	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.846	-0.936	21.760	-0.273	-0.273	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.085	-0.028	24.712	0.026	0.026	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.005	0.005	25.010	-0.025	-0.025	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.025	-0.015	25.722	0.034	0.034	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.039	0.005	26.736	-0.017	-0.017	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.024	0.006	26.755	0.006	0.006	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.025	0.018	28.617	0.012	0.012	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.020	0.027	30.475	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.035	0.028	31.753	0.004	0.004	0.000	0.000	0.000	0.000
164	A	164	HIS	0	0.003	0.008	33.507	0.011	0.011	0.000	0.000	0.000	0.000
165	A	165	MET	0	-0.023	-0.007	36.148	0.009	0.009	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.873	-0.934	34.432	-0.122	-0.122	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.014	0.000	36.163	0.008	0.008	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.015	-0.008	37.773	0.000	0.000	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.028	-0.022	36.351	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.025	0.025	34.530	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.048	-0.004	31.223	-0.009	-0.009	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.030	-0.018	30.241	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.042	0.019	32.274	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.032	-0.002	33.885	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.033	-0.005	34.701	0.005	0.005	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.748	-0.858	33.226	-0.148	-0.148	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.014	-0.027	32.379	0.005	0.005	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.975	-0.968	35.564	-0.118	-0.118	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.010	0.001	37.846	0.009	0.009	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.014	-0.013	38.154	0.012	0.012	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.051	-0.007	36.979	-0.009	-0.009	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.079	-0.028	30.955	0.001	0.001	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.041	0.004	34.978	0.001	0.001	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.053	-0.017	36.609	0.001	0.001	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.004	0.002	35.255	0.005	0.005	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.025	0.009	40.347	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.696	-0.823	41.767	-0.092	-0.092	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.902	0.951	43.115	0.066	0.066	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.008	-0.006	44.408	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.015	-0.013	44.866	0.006	0.006	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.012	-0.005	43.861	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.006	0.002	41.084	0.000	0.000	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.009	0.003	40.629	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.022	0.015	35.305	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	195	GLY	0	-0.010	-0.010	36.604	0.006	0.006	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.006	-0.013	33.938	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.828	-0.901	28.646	-0.130	-0.130	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.064	-0.076	29.449	0.007	0.007	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.013	-0.009	23.368	-0.013	-0.013	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.032	-0.013	22.380	0.009	0.009	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.017	-0.031	21.930	-0.016	-0.016	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.031	0.006	20.560	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.022	0.013	18.293	-0.018	-0.018	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.010	0.007	17.012	-0.028	-0.028	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.009	-0.007	16.812	0.005	0.005	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.018	0.016	14.812	0.003	0.003	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.010	0.004	12.277	-0.021	-0.021	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.020	0.005	11.851	0.011	0.011	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.004	-0.024	12.219	0.058	0.058	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.023	0.019	8.580	0.015	0.015	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.020	-0.014	7.488	-0.021	-0.021	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.019	-0.007	8.011	0.219	0.219	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.046	-0.017	5.400	0.206	0.206	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.050	-0.036	2.864	-3.051	-1.021	0.357	-1.055	-1.333	-0.011
215	A	215	GLY	0	-0.012	0.008	4.527	0.963	0.975	0.000	-0.006	-0.006	0.000
216	A	216	ASP	-1	-0.876	-0.928	7.135	0.685	0.685	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.972	0.958	9.880	-0.970	-0.970	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.079	-0.036	12.892	-0.068	-0.068	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.016	0.005	12.593	-0.026	-0.026	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.003	0.023	14.334	-0.032	-0.032	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.040	-0.032	18.002	0.015	0.015	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.936	0.956	21.693	-0.192	-0.192	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.019	0.008	24.706	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.097	0.040	25.070	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.077	-0.040	26.915	0.000	0.000	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.027	0.027	28.756	-0.006	-0.006	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.112	0.035	27.945	0.001	0.001	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.013	-0.009	30.507	-0.007	-0.007	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.924	-0.974	31.766	0.012	0.012	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.030	0.019	24.754	0.001	0.001	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.033	0.013	29.496	-0.006	-0.006	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.018	0.004	31.121	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	233	VAL	0	0.002	-0.002	28.675	0.001	0.001	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.006	-0.001	28.148	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.015	-0.004	29.401	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.903	0.976	32.319	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.047	-0.034	28.510	0.005	0.005	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.020	0.001	29.273	-0.008	-0.008	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.009	-0.005	22.280	-0.008	-0.008	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.879	-0.876	26.937	-0.095	-0.095	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.013	0.017	27.839	0.003	0.003	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.010	-0.020	23.659	-0.011	-0.011	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.017	0.000	27.811	0.011	0.011	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.021	-0.012	27.521	0.003	0.003	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.833	-0.908	27.296	-0.112	-0.112	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.034	-0.027	24.039	-0.007	-0.007	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.020	-0.013	22.833	-0.011	-0.011	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.852	-0.920	22.948	-0.098	-0.098	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.050	-0.025	19.977	-0.015	-0.015	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.025	-0.018	17.510	-0.032	-0.032	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.028	0.031	18.293	0.004	0.004	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.003	-0.014	16.517	0.018	0.018	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.005	0.005	12.181	-0.006	-0.006	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.032	-0.005	14.819	0.042	0.042	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.010	-0.016	17.377	0.036	0.036	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.047	-0.021	9.555	0.003	0.003	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.040	-0.034	11.563	0.065	0.065	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.006	0.023	13.981	0.056	0.056	0.000	0.000	0.000	0.000
259	A	259	ILE	0	0.003	0.008	14.554	0.020	0.020	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.033	0.025	18.151	-0.037	-0.037	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.061	0.025	20.312	0.007	0.007	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.004	-0.013	21.615	0.003	0.003	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.857	-0.925	21.229	0.063	0.063	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.022	0.007	14.558	0.027	0.027	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.053	-0.027	19.824	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.016	0.027	22.911	0.003	0.003	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.010	-0.009	19.218	0.019	0.019	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.016	-0.011	20.245	0.004	0.004	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.927	0.956	21.714	-0.034	-0.034	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.903	-0.968	23.473	0.072	0.072	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.031	-0.010	18.130	0.005	0.005	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.049	-0.012	22.735	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.055	-0.019	25.470	0.004	0.004	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.038	-0.009	25.785	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.003	0.012	24.403	0.009	0.009	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.009	-0.011	16.822	0.003	0.003	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.075	-0.043	21.132	0.021	0.021	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.012	0.011	22.043	0.019	0.019	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.945	0.996	17.001	-0.253	-0.253	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.025	-0.028	14.150	-0.015	-0.015	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.004	0.006	12.122	0.068	0.068	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.008	-0.001	6.881	-0.101	-0.101	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.032	-0.006	9.966	-0.118	-0.118	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.013	0.002	12.323	-0.040	-0.040	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.019	-0.007	15.311	0.048	0.048	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.028	-0.012	18.190	0.003	0.003	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.001	-0.003	17.728	-0.010	-0.010	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.821	-0.901	15.142	-0.301	-0.301	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.761	-0.860	17.669	-0.191	-0.191	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.775	-0.850	17.903	-0.303	-0.303	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.025	-0.015	12.140	-0.069	-0.069	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.005	0.024	15.769	0.048	0.048	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.064	0.003	15.250	-0.071	-0.071	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.033	0.015	14.751	-0.049	-0.049	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.767	-0.844	13.717	-0.611	-0.611	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.019	0.009	9.675	-0.183	-0.183	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.031	0.020	9.726	-0.186	-0.186	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.879	0.940	10.830	0.625	0.625	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.001	-0.011	6.718	-0.474	-0.474	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.063	-0.033	5.919	-0.671	-0.671	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.071	-0.032	6.980	0.137	0.137	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.004	0.010	8.855	0.089	0.089	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.029	-0.013	9.332	0.179	0.179	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.040	-0.015	13.059	-0.058	-0.058	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.052	-0.040	15.115	0.042	0.042	0.000	0.000	0.000	0.000
306	A	306	GLN	-1	-0.902	-0.926	18.783	-0.380	-0.380	0.000	0.000	0.000	0.000
307	A	401	HOH	0	-0.029	-0.043	22.726	0.007	0.007	0.000	0.000	0.000	0.000
308	A	411	HOH	0	-0.018	-0.022	33.302	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	415	HOH	0	-0.034	-0.027	18.412	0.017	0.017	0.000	0.000	0.000	0.000
310	A	417	HOH	0	-0.016	-0.024	24.213	0.004	0.004	0.000	0.000	0.000	0.000
311	A	418	HOH	0	0.002	-0.005	32.520	0.005	0.005	0.000	0.000	0.000	0.000
312	A	422	HOH	0	-0.057	-0.034	21.322	0.005	0.005	0.000	0.000	0.000	0.000
313	A	423	HOH	0	-0.016	-0.020	15.969	-0.028	-0.028	0.000	0.000	0.000	0.000
314	A	429	HOH	0	-0.038	-0.039	41.170	0.000	0.000	0.000	0.000	0.000	0.000
315	A	431	HOH	0	-0.002	-0.019	29.483	0.001	0.001	0.000	0.000	0.000	0.000
316	A	440	HOH	0	-0.053	-0.037	40.358	0.002	0.002	0.000	0.000	0.000	0.000
317	A	443	HOH	0	-0.008	-0.010	15.609	-0.023	-0.023	0.000	0.000	0.000	0.000
318	A	445	HOH	0	-0.013	-0.015	18.676	-0.026	-0.026	0.000	0.000	0.000	0.000
319	A	449	HOH	0	-0.005	-0.010	19.302	-0.017	-0.017	0.000	0.000	0.000	0.000
320	A	450	HOH	0	-0.008	-0.018	16.423	-0.020	-0.020	0.000	0.000	0.000	0.000
321	A	451	HOH	0	0.005	0.011	41.491	-0.003	-0.003	0.000	0.000	0.000	0.000
322	A	452	HOH	0	-0.042	-0.021	24.199	0.004	0.004	0.000	0.000	0.000	0.000
323	A	453	HOH	0	-0.006	-0.004	35.572	0.003	0.003	0.000	0.000	0.000	0.000
324	A	455	HOH	0	-0.012	-0.007	13.691	-0.055	-0.055	0.000	0.000	0.000	0.000
325	A	456	HOH	0	-0.007	-0.003	21.885	0.016	0.016	0.000	0.000	0.000	0.000
326	A	464	HOH	0	0.030	0.019	35.996	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	466	HOH	0	0.026	0.019	25.219	-0.005	-0.005	0.000	0.000	0.000	0.000
328	A	467	HOH	0	-0.015	-0.008	11.773	-0.088	-0.088	0.000	0.000	0.000	0.000
329	A	469	HOH	0	-0.023	-0.014	23.200	0.002	0.002	0.000	0.000	0.000	0.000
330	A	473	HOH	0	0.016	0.007	42.280	0.000	0.000	0.000	0.000	0.000	0.000
331	A	480	HOH	0	-0.006	0.000	16.466	0.011	0.011	0.000	0.000	0.000	0.000
332	A	482	HOH	0	0.041	0.018	13.518	-0.058	-0.058	0.000	0.000	0.000	0.000

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