FMO DATABASE

FMODB ID: Z28GN

Calculation Name: 5RE9-A-Xray170

Preferred Name:

Target Type:

Ligand Name: 2-(4-methylphenoxy)-1-(4-methylpiperazin-4-ium-1-yl)ethanone

ligand 3-letter code: LPZ

PDB ID: 5RE9

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	344
LigandCharge	LPZ=1,CYM=-1
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4485148.401532
FMO2-HF: Nuclear repulsion	4360248.192382
FMO2-HF: Total energy	-124900.20915
FMO2-MP2: Total energy	-125251.876096

3D Structure

Snapshot

Ligand structure

LPZ

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.
-135.896	-121.293	19.670	-8.799	-25.474	0.036

Interactive mode: IFIE and PIEDA for fragment #344(A:404:LPZ )

Summations of interaction energy for fragment #344(A:404:LPZ )

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.
-135.896	-121.293	19.67	-8.799	-25.474	-0.036

Interaction energy analysis for fragmet #344(A:404:LPZ )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.964 / q_NPA : 0.985

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].
1	A	1	SER	0	-0.001	-0.005	41.426	0.131	0.131	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.056	-0.018	38.578	-0.062	-0.062	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.018	-0.004	31.891	0.017	0.017	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.939	0.957	31.273	9.015	9.015	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.934	0.977	24.601	11.007	11.007	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.017	0.005	28.092	-0.098	-0.098	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.021	0.016	24.013	-0.094	-0.094	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.011	-0.012	24.419	0.392	0.392	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.026	0.007	25.790	-0.269	-0.269	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.021	-0.023	23.132	-0.028	-0.028	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.025	0.030	24.374	-0.171	-0.171	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.908	0.954	26.271	8.507	8.507	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.042	0.039	19.653	0.001	0.001	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.797	-0.889	21.600	-10.825	-10.825	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.041	-0.009	22.579	-0.165	-0.165	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.058	-0.029	20.771	0.283	0.283	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.061	0.003	15.340	-0.245	-0.245	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.007	-0.004	16.302	0.426	0.426	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.001	-0.001	14.035	-1.148	-1.148	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.010	-0.016	11.724	0.764	0.764	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.005	0.003	11.186	-1.192	-1.192	0.000	0.000	0.000	0.000
22	A	22	CYM	-1	-0.800	-0.855	9.620	-16.389	-16.389	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.003	-0.003	9.777	-1.046	-1.046	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.045	-0.038	8.318	0.725	0.725	0.000	0.000	0.000	0.000
25	A	25	THR	0	0.006	0.066	5.036	-1.408	-1.408	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.016	-0.003	7.902	0.996	0.996	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.089	-0.048	5.891	-1.451	-1.451	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.047	-0.024	9.531	1.830	1.830	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.026	0.006	11.370	-0.610	-0.610	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.005	-0.004	13.977	0.307	0.307	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.022	-0.012	16.858	0.019	0.019	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.014	0.001	19.930	0.269	0.269	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.799	-0.898	22.428	-9.177	-9.177	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.921	-0.956	24.255	-9.474	-9.474	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.022	-0.011	18.469	-0.172	-0.172	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.005	-0.008	15.128	-0.031	-0.031	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.005	0.007	14.500	-0.236	-0.236	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.009	-0.003	9.495	0.090	0.090	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.047	0.032	5.926	0.462	0.462	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.798	0.862	6.554	18.526	18.526	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.062	-0.059	2.320	-4.466	-2.520	4.507	-1.644	-4.810	-0.012
42	A	42	VAL	0	-0.003	0.002	4.181	-1.380	-1.161	0.000	-0.040	-0.180	0.000
43	A	43	ILE	0	0.022	-0.002	6.537	0.382	0.382	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.086	-0.014	3.760	0.604	0.988	0.008	-0.063	-0.330	0.000
45	A	45	THR	0	0.065	0.065	5.699	-0.062	-0.062	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.018	-0.039	4.830	-0.382	-0.057	0.000	-0.026	-0.299	0.000
47	A	47	GLU	-1	-0.944	-0.973	5.782	-24.884	-24.809	0.000	-0.003	-0.071	0.000
48	A	48	ASP	-1	-0.876	-0.940	8.870	-22.141	-22.141	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.001	0.018	2.558	-15.637	-12.936	6.365	-2.385	-6.681	-0.003
50	A	50	LEU	0	-0.007	-0.002	5.550	-0.915	-0.915	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.056	-0.046	7.804	1.636	1.636	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.037	0.053	4.851	1.389	1.389	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.032	0.017	8.159	0.855	0.855	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.018	-0.051	3.396	-0.098	0.242	0.006	-0.077	-0.269	0.000
55	A	55	GLU	-1	-0.885	-0.945	10.124	-12.932	-12.932	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.889	-0.943	13.737	-14.044	-14.044	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.139	-0.081	8.736	0.387	0.387	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.019	0.003	12.275	0.109	0.109	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.022	0.031	14.036	0.618	0.618	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.861	0.942	14.516	16.438	16.438	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.783	0.901	11.525	16.857	16.857	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.020	-0.004	16.244	0.721	0.721	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.050	0.026	17.749	-0.734	-0.734	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.029	0.060	18.902	-0.019	-0.019	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.034	-0.012	15.170	0.039	0.039	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.034	0.025	11.463	-0.664	-0.664	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.014	-0.002	14.921	0.760	0.760	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.029	0.014	15.391	-0.677	-0.677	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.036	-0.018	17.599	0.412	0.412	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.054	0.026	18.904	-0.413	-0.413	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.039	0.029	21.427	0.482	0.482	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.028	-0.022	21.919	-0.569	-0.569	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.015	0.002	23.668	0.331	0.331	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.050	-0.025	19.396	-0.659	-0.659	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.016	0.016	20.734	0.418	0.418	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.948	0.993	21.798	8.951	8.951	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.027	0.019	18.212	0.189	0.189	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.078	-0.056	21.387	0.135	0.135	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.019	-0.012	21.470	0.334	0.334	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.002	0.030	15.875	-0.449	-0.449	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.015	0.001	16.751	0.330	0.330	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.025	0.050	9.958	-0.572	-0.572	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.025	0.029	13.726	0.650	0.650	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.041	-0.016	12.572	-0.379	-0.379	0.000	0.000	0.000	0.000
85	A	85	CYS	0	0.011	-0.006	7.260	-0.497	-0.497	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.004	0.008	8.346	-1.161	-1.161	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.010	-0.007	10.077	0.527	0.527	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.899	0.958	12.475	11.471	11.471	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.000	-0.017	13.803	0.199	0.199	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.953	0.995	17.399	9.405	9.405	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.000	-0.007	20.246	-0.114	-0.114	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.894	-0.952	22.841	-8.996	-8.996	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.040	-0.017	25.542	0.388	0.388	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.024	-0.004	25.333	-0.304	-0.304	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.016	-0.032	23.073	0.400	0.400	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.014	-0.008	25.940	0.180	0.180	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.897	0.961	26.588	9.513	9.513	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.024	0.019	25.277	-0.337	-0.337	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.046	0.000	24.975	0.306	0.306	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.951	0.955	27.268	8.111	8.111	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.049	-0.034	22.707	-0.289	-0.289	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.959	0.977	24.222	8.750	8.750	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.007	0.006	19.226	-0.313	-0.313	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.006	-0.011	20.240	0.318	0.318	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.831	0.901	14.403	12.411	12.411	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.044	-0.019	17.650	0.449	0.449	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.038	0.008	19.420	-0.406	-0.406	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.019	0.001	19.890	-0.112	-0.112	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.033	0.002	20.870	0.462	0.462	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.046	-0.021	21.633	0.378	0.378	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.051	-0.059	21.113	-0.480	-0.480	0.000	0.000	0.000	0.000
112	A	112	PHE	0	0.007	0.000	15.307	0.164	0.164	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.000	-0.003	20.627	-0.068	-0.068	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.018	0.018	15.084	-0.119	-0.119	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.003	0.016	17.650	0.280	0.280	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.041	0.037	15.429	-0.477	-0.477	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.022	0.011	15.015	1.025	1.025	0.000	0.000	0.000	0.000
118	A	118	TYR	0	-0.003	-0.035	11.713	-1.684	-1.684	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.008	-0.017	13.196	0.477	0.477	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.020	0.008	14.683	0.729	0.729	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.068	-0.025	16.542	0.948	0.948	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.023	-0.010	18.105	-0.680	-0.680	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.061	-0.029	18.152	-0.095	-0.095	0.000	0.000	0.000	0.000
124	A	124	GLY	0	-0.007	-0.013	20.130	0.364	0.364	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.012	-0.002	20.079	-0.330	-0.330	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.011	0.001	15.122	0.163	0.163	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.028	0.031	20.665	-0.257	-0.257	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.017	-0.002	17.636	-0.442	-0.442	0.000	0.000	0.000	0.000
129	A	129	ALA	0	-0.004	0.006	19.772	0.464	0.464	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.012	0.035	14.132	-0.871	-0.871	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.751	0.857	17.166	13.181	13.181	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.033	0.010	18.408	-0.181	-0.181	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.040	0.016	16.653	-0.012	-0.012	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.026	-0.038	14.303	-0.657	-0.657	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.030	-0.024	12.026	-0.812	-0.812	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.014	0.001	12.457	1.038	1.038	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.932	0.960	13.714	14.227	14.227	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.039	0.030	14.248	0.874	0.874	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.054	-0.041	15.218	-0.602	-0.602	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.011	-0.005	10.605	1.087	1.087	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.045	0.038	10.317	-1.548	-1.548	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.025	-0.006	5.161	-0.458	-0.458	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.043	0.027	7.884	1.639	1.639	0.000	0.000	0.000	0.000
144	A	144	SER	0	0.009	0.020	9.472	1.599	1.599	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.044	0.013	5.386	0.570	0.570	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.063	0.015	8.287	0.670	0.670	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.042	-0.027	10.563	1.260	1.260	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.011	-0.011	12.195	-0.422	-0.422	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.033	-0.030	14.814	0.111	0.111	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.016	-0.030	16.846	0.232	0.232	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.001	-0.023	20.337	0.117	0.117	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.034	-0.016	23.858	-0.072	-0.072	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.948	-0.958	26.950	-7.936	-7.936	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.043	0.029	30.036	0.156	0.156	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.978	-1.008	31.199	-7.928	-7.928	0.000	0.000	0.000	0.000
156	A	156	CYM	-1	-0.899	-0.928	28.147	-8.927	-8.927	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.001	-0.008	22.423	-0.112	-0.112	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.006	-0.003	23.265	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.057	0.014	17.873	-0.255	-0.255	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.003	0.005	17.474	0.204	0.204	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.048	0.014	9.805	-0.147	-0.147	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.030	0.055	9.549	0.201	0.201	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.052	0.027	8.119	0.544	0.544	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.008	0.001	3.845	-1.863	-1.679	0.001	-0.023	-0.162	0.000
165	A	165	MET	0	0.013	0.019	2.494	-5.069	-3.840	1.245	-0.471	-2.003	-0.002
166	A	166	GLU	-1	-0.867	-0.917	4.576	-25.945	-25.808	0.000	-0.014	-0.123	0.000
167	A	167	LEU	0	-0.021	-0.007	5.768	-3.715	-3.715	0.000	0.000	0.000	0.000
168	A	168	PRO	0	-0.010	-0.016	7.251	-0.215	-0.215	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.028	-0.016	9.498	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.022	0.013	10.740	1.539	1.539	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.050	-0.007	11.649	1.572	1.572	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.046	-0.021	9.278	-0.776	-0.776	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.054	0.017	7.084	1.430	1.430	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.033	-0.005	7.018	-1.427	-1.427	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.041	-0.009	8.132	0.219	0.219	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.720	-0.847	10.690	-12.705	-12.705	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.006	-0.021	12.988	-0.652	-0.652	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.969	-0.965	15.244	-10.693	-10.693	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.003	-0.005	11.342	-0.063	-0.063	0.000	0.000	0.000	0.000
180	A	180	ASN	0	0.001	-0.003	10.984	-1.035	-1.035	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.038	-0.002	4.573	-0.016	0.057	0.000	-0.005	-0.068	0.000
182	A	182	TYR	0	-0.064	-0.037	10.748	1.293	1.293	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.041	0.005	11.670	-0.935	-0.935	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.047	-0.027	12.441	0.106	0.106	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.031	0.000	7.361	-0.536	-0.536	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.012	0.008	6.064	1.094	1.094	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.688	-0.807	2.645	-24.353	-23.916	0.715	-0.186	-0.965	0.002
188	A	188	ARG	1	0.863	0.938	2.945	23.082	23.673	1.208	-0.252	-1.545	-0.009
189	A	189	GLN	0	0.021	0.022	2.207	-13.739	-9.335	4.724	-2.704	-6.425	-0.021
190	A	190	THR	0	-0.039	-0.036	3.705	-0.835	-0.626	0.017	-0.027	-0.199	0.000
191	A	191	ALA	0	0.003	-0.013	6.611	-0.099	-0.099	0.000	0.000	0.000	0.000
192	A	192	GLN	0	-0.004	0.001	5.183	3.879	3.879	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.006	0.005	9.856	-0.719	-0.719	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.035	0.022	13.103	0.379	0.379	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.011	0.003	14.344	0.292	0.292	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.002	-0.016	17.857	-0.519	-0.519	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.866	-0.921	19.255	-13.566	-13.566	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.075	-0.117	20.833	0.170	0.170	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.005	-0.003	23.629	-0.207	-0.207	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.033	-0.007	22.403	0.314	0.314	0.000	0.000	0.000	0.000
201	A	201	THR	0	-0.013	-0.054	26.651	0.126	0.126	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.021	0.005	28.843	0.204	0.204	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.002	-0.011	25.517	0.521	0.521	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.004	0.024	29.549	0.135	0.135	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.018	-0.011	31.576	0.209	0.209	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.030	0.022	31.967	0.224	0.224	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.015	0.006	31.665	0.205	0.205	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.009	-0.009	33.707	0.152	0.152	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.004	-0.030	36.929	0.149	0.149	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.027	0.014	35.307	0.183	0.183	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.007	0.007	37.348	0.135	0.135	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.012	-0.004	38.876	0.173	0.173	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.058	-0.025	39.317	0.176	0.176	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.058	-0.045	38.506	0.173	0.173	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.015	-0.006	41.753	0.021	0.021	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.825	-0.902	39.871	-7.442	-7.442	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.933	0.946	42.026	6.303	6.303	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.103	-0.059	39.801	0.193	0.193	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.013	0.006	40.163	0.085	0.085	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.010	0.010	43.029	-0.020	-0.020	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.004	0.015	44.108	0.192	0.192	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.909	0.944	47.125	5.780	5.780	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.042	-0.014	46.183	0.160	0.160	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.074	0.009	45.772	-0.084	-0.084	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.026	-0.040	41.563	0.002	0.002	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.005	0.024	43.665	0.066	0.066	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.082	0.036	37.098	-0.089	-0.089	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.006	-0.010	38.848	-0.318	-0.318	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.819	-0.860	39.778	-7.057	-7.057	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.024	0.009	34.497	-0.138	-0.138	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.050	0.005	35.048	-0.327	-0.327	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.052	-0.007	35.138	-0.231	-0.231	0.000	0.000	0.000	0.000
233	A	233	VAL	0	0.003	0.002	36.380	-0.179	-0.179	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.003	-0.006	32.523	-0.218	-0.218	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.027	0.016	31.243	-0.301	-0.301	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.909	0.969	31.309	8.010	8.010	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.041	-0.035	31.964	-0.058	-0.058	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.031	-0.001	26.474	-0.235	-0.235	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.021	0.009	27.257	-0.342	-0.342	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.837	-0.833	24.922	-10.429	-10.429	0.000	0.000	0.000	0.000
241	A	241	PRO	0	0.002	0.026	28.414	0.312	0.312	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.027	-0.013	30.952	-0.109	-0.109	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.030	0.005	31.940	0.240	0.240	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.023	-0.013	34.649	0.016	0.016	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.821	-0.901	33.172	-7.645	-7.645	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.018	-0.015	29.034	0.132	0.132	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.022	-0.015	33.958	0.023	0.023	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.841	-0.916	37.033	-6.854	-6.854	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.045	-0.023	31.573	0.065	0.065	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.040	-0.018	34.319	-0.014	-0.014	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.056	0.041	37.192	0.110	0.110	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.023	-0.026	38.351	0.150	0.150	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.019	0.021	35.513	0.064	0.064	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.058	-0.022	40.134	0.141	0.141	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.021	-0.018	42.680	0.128	0.128	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.036	-0.008	41.632	0.038	0.038	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.062	-0.054	42.221	0.098	0.098	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.012	0.021	45.232	0.090	0.090	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.014	0.005	43.516	0.072	0.072	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.066	0.045	43.753	-0.138	-0.138	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.063	0.025	38.669	-0.082	-0.082	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.020	-0.018	40.835	-0.144	-0.144	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.802	-0.882	42.639	-6.306	-6.306	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.018	0.021	38.841	-0.061	-0.061	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.062	-0.037	38.565	-0.202	-0.202	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.002	0.015	39.594	-0.127	-0.127	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.012	-0.014	41.623	0.009	0.009	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.015	-0.002	33.988	-0.079	-0.079	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.866	0.918	38.010	6.773	6.773	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.914	-0.973	39.471	-6.953	-6.953	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.038	-0.006	37.536	-0.066	-0.066	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.060	-0.022	33.612	-0.166	-0.166	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.084	-0.038	36.850	-0.144	-0.144	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.038	-0.021	39.874	0.026	0.026	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.019	0.024	37.563	-0.024	-0.024	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.012	-0.012	34.745	0.259	0.259	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.034	-0.017	39.227	0.133	0.133	0.000	0.000	0.000	0.000
278	A	278	GLY	0	-0.003	-0.001	39.328	0.150	0.150	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.885	0.961	40.304	7.185	7.185	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.003	-0.004	37.083	-0.127	-0.127	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.001	0.010	36.349	0.282	0.282	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.004	-0.003	35.033	-0.262	-0.262	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.052	-0.017	34.785	-0.208	-0.208	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.035	-0.028	30.760	-0.210	-0.210	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.001	-0.011	33.097	0.314	0.314	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.062	-0.026	27.944	0.016	0.016	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.003	-0.010	31.500	0.155	0.155	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.804	-0.877	27.681	-10.805	-10.805	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.734	-0.838	24.913	-10.865	-10.865	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.806	-0.909	20.948	-12.832	-12.832	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.045	-0.018	25.156	-0.058	-0.058	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.033	0.033	26.191	0.271	0.271	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.040	-0.006	28.801	0.138	0.138	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.023	0.018	29.544	0.178	0.178	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.771	-0.822	27.072	-9.548	-9.548	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.005	0.001	30.504	0.105	0.105	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.029	0.011	33.687	0.173	0.173	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.927	0.957	28.592	8.974	8.974	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.021	-0.006	31.663	0.235	0.235	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.087	-0.041	34.668	0.076	0.076	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.071	-0.021	37.489	0.232	0.232	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.010	0.005	37.316	0.143	0.143	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.063	-0.037	34.317	0.060	0.060	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.914	-0.951	34.017	-7.971	-7.971	0.000	0.000	0.000	0.000
305	A	503	HOH	0	-0.077	-0.109	5.006	-0.166	-0.122	0.000	-0.002	-0.043	0.000
306	A	505	HOH	0	-0.024	-0.024	26.657	-0.012	-0.012	0.000	0.000	0.000	0.000
307	A	513	HOH	0	0.014	0.039	15.511	-0.173	-0.173	0.000	0.000	0.000	0.000
308	A	523	HOH	0	-0.040	-0.065	17.015	0.101	0.101	0.000	0.000	0.000	0.000
309	A	531	HOH	0	-0.015	-0.053	22.491	-0.076	-0.076	0.000	0.000	0.000	0.000
310	A	538	HOH	0	-0.004	-0.026	16.567	-0.025	-0.025	0.000	0.000	0.000	0.000
311	A	540	HOH	0	-0.011	-0.017	19.800	-0.100	-0.100	0.000	0.000	0.000	0.000
312	A	543	HOH	0	-0.023	-0.017	10.976	0.493	0.493	0.000	0.000	0.000	0.000
313	A	552	HOH	0	-0.056	-0.055	25.870	0.030	0.030	0.000	0.000	0.000	0.000
314	A	553	HOH	0	-0.057	-0.053	46.123	0.027	0.027	0.000	0.000	0.000	0.000
315	A	556	HOH	0	-0.035	-0.040	17.083	0.177	0.177	0.000	0.000	0.000	0.000
316	A	564	HOH	0	-0.023	-0.034	26.068	-0.007	-0.007	0.000	0.000	0.000	0.000
317	A	601	HOH	0	-0.014	-0.025	18.193	-0.299	-0.299	0.000	0.000	0.000	0.000
318	A	620	HOH	0	0.005	-0.006	45.290	-0.043	-0.043	0.000	0.000	0.000	0.000
319	A	624	HOH	0	-0.042	-0.029	20.177	0.195	0.195	0.000	0.000	0.000	0.000
320	A	627	HOH	0	-0.006	-0.021	27.215	0.098	0.098	0.000	0.000	0.000	0.000
321	A	628	HOH	0	-0.016	-0.020	11.972	-0.005	-0.005	0.000	0.000	0.000	0.000
322	A	629	HOH	0	-0.048	-0.029	27.123	0.068	0.068	0.000	0.000	0.000	0.000
323	A	635	HOH	0	-0.011	-0.025	29.334	-0.096	-0.096	0.000	0.000	0.000	0.000
324	A	639	HOH	0	0.011	0.013	21.584	-0.011	-0.011	0.000	0.000	0.000	0.000
325	A	640	HOH	0	0.012	0.013	17.582	-0.135	-0.135	0.000	0.000	0.000	0.000
326	A	641	HOH	0	-0.024	-0.018	25.309	0.120	0.120	0.000	0.000	0.000	0.000
327	A	646	HOH	0	-0.047	-0.026	26.157	0.080	0.080	0.000	0.000	0.000	0.000
328	A	647	HOH	0	-0.026	-0.021	40.396	0.052	0.052	0.000	0.000	0.000	0.000
329	A	652	HOH	0	-0.004	-0.004	46.837	-0.004	-0.004	0.000	0.000	0.000	0.000
330	A	654	HOH	0	-0.030	-0.033	4.853	-0.550	-0.550	0.000	0.000	0.000	0.000
331	A	659	HOH	0	-0.011	-0.008	10.648	-0.325	-0.325	0.000	0.000	0.000	0.000
332	A	679	HOH	0	0.009	0.006	29.590	0.099	0.099	0.000	0.000	0.000	0.000
333	A	684	HOH	0	0.027	0.020	21.905	0.123	0.123	0.000	0.000	0.000	0.000
334	A	687	HOH	0	0.014	0.008	10.560	0.013	0.013	0.000	0.000	0.000	0.000
335	A	695	HOH	0	0.013	0.014	15.455	-0.211	-0.211	0.000	0.000	0.000	0.000
336	A	699	HOH	0	0.021	0.019	24.806	-0.119	-0.119	0.000	0.000	0.000	0.000
337	A	708	HOH	0	0.007	0.006	9.362	0.155	0.155	0.000	0.000	0.000	0.000
338	A	724	HOH	0	0.025	0.015	42.538	-0.031	-0.031	0.000	0.000	0.000	0.000
339	A	727	HOH	0	0.041	-0.004	6.094	0.484	0.484	0.000	0.000	0.000	0.000
340	A	732	HOH	0	0.035	0.019	43.922	-0.044	-0.044	0.000	0.000	0.000	0.000
341	A	739	HOH	0	0.046	0.037	29.501	-0.094	-0.094	0.000	0.000	0.000	0.000
342	A	782	HOH	0	-0.015	-0.006	23.225	0.155	0.155	0.000	0.000	0.000	0.000
343	A	841	HOH	0	-0.005	-0.001	2.646	-1.118	0.187	0.874	-0.877	-1.301	0.009

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Interactive mode: IFIE and PIEDA for fragment #344(A:404:LPZ )