FMO DATABASE

FMODB ID: 9YVR2

Calculation Name: 5RE9-A-Xray108

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: 2020-04-16

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 the main chain for 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	-4486304.454186
FMO2-HF: Nuclear repulsion	4361402.837679
FMO2-HF: Total energy	-124901.616507
FMO2-MP2: Total energy	-125253.328932

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.
-148.535	-130.804	15.150	-8.731	-24.147	0.050

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.
-148.535	-130.804	15.15	-8.731	-24.147	-0.05

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 : 0.950 / q_NPA : 0.982

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	-0.002	41.311	0.134	0.134	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.063	-0.026	38.450	-0.061	-0.061	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.005	-0.007	31.839	0.020	0.020	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.947	0.961	31.334	8.818	8.818	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.890	0.950	25.028	10.762	10.762	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.016	0.007	27.947	-0.079	-0.079	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.021	0.020	23.802	-0.092	-0.092	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.003	-0.010	24.025	0.378	0.378	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.024	0.006	25.523	-0.257	-0.257	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.025	-0.021	22.982	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.033	0.031	24.033	-0.174	-0.174	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.847	0.919	25.904	8.450	8.450	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.046	0.035	19.310	-0.011	-0.011	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.789	-0.871	21.235	-10.642	-10.642	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.038	-0.004	22.566	-0.164	-0.164	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.056	-0.023	20.585	0.280	0.280	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.055	0.016	15.198	-0.246	-0.246	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.010	-0.005	16.246	0.421	0.421	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.019	-0.015	14.383	-0.882	-0.882	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.007	-0.018	11.676	0.704	0.704	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.001	-0.021	11.480	-0.644	-0.644	0.000	0.000	0.000	0.000
22	A	22	CYM	-1	-0.747	-0.813	9.951	-16.553	-16.553	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.006	0.001	10.021	-1.159	-1.159	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.023	-0.027	8.765	0.728	0.728	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.029	0.021	5.285	-1.283	-1.283	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.032	0.018	8.087	1.176	1.176	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.063	-0.024	5.875	-1.254	-1.254	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.053	-0.031	9.848	1.744	1.744	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.031	0.009	11.404	-0.635	-0.635	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.003	-0.004	14.016	0.331	0.331	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.009	-0.012	16.729	0.041	0.041	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.012	-0.005	19.616	0.269	0.269	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.783	-0.880	22.224	-9.188	-9.188	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.861	-0.907	24.274	-9.428	-9.428	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.003	-0.001	18.474	-0.154	-0.154	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.009	-0.010	15.212	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.001	0.006	14.204	-0.274	-0.274	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.021	0.002	9.660	0.113	0.113	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.040	0.025	5.538	0.437	0.437	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.850	0.909	6.208	18.523	18.523	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.063	-0.055	2.251	-4.315	-2.039	3.770	-1.385	-4.661	-0.010
42	A	42	VAL	0	0.008	0.008	4.182	-1.676	-1.447	0.000	-0.048	-0.181	0.000
43	A	43	ILE	0	-0.009	-0.016	6.431	0.246	0.246	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.076	-0.023	3.944	0.842	1.136	0.003	-0.033	-0.263	0.000
45	A	45	THR	0	0.040	0.042	5.810	0.123	0.123	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.016	-0.033	4.825	-0.150	-0.150	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.946	-0.973	5.694	-26.423	-26.423	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.866	-0.941	8.685	-23.263	-23.263	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.009	0.004	2.499	-17.916	-13.806	4.356	-2.353	-6.113	-0.001
50	A	50	LEU	0	-0.003	0.000	5.223	-0.437	-0.437	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.041	-0.037	7.844	2.156	2.156	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.026	0.045	5.010	1.517	1.517	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.016	-0.017	8.287	0.704	0.704	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.021	-0.039	3.375	-0.309	0.079	0.009	-0.105	-0.291	0.000
55	A	55	GLU	-1	-0.809	-0.899	10.001	-13.744	-13.744	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.853	-0.918	13.591	-14.637	-14.637	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.102	-0.059	8.513	0.430	0.430	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.026	0.006	12.239	0.137	0.137	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.013	0.024	13.989	0.636	0.636	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.847	0.937	14.098	17.524	17.524	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.701	0.838	10.737	17.897	17.897	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.015	0.002	16.133	0.738	0.738	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.031	0.011	17.645	-0.727	-0.727	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.040	0.036	18.808	0.055	0.055	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.033	-0.020	15.438	0.229	0.229	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.030	0.025	11.589	-0.713	-0.713	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.011	-0.004	15.266	0.807	0.807	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.015	0.019	15.719	-0.643	-0.643	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.024	-0.008	17.837	0.568	0.568	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.050	0.027	19.166	-0.387	-0.387	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.036	0.026	21.745	0.478	0.478	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.045	-0.026	22.212	-0.436	-0.436	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.008	-0.005	23.966	0.329	0.329	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.004	-0.010	19.590	-0.598	-0.598	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.007	0.011	20.850	0.419	0.419	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.914	0.966	21.848	8.858	8.858	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.026	0.023	18.078	0.185	0.185	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.049	-0.037	21.338	0.125	0.125	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.002	-0.003	21.457	0.323	0.323	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.014	0.001	15.401	-0.551	-0.551	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.012	0.007	16.797	0.319	0.319	0.000	0.000	0.000	0.000
82	A	82	MET	0	-0.002	0.014	9.989	-0.639	-0.639	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.003	0.014	13.394	0.680	0.680	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.048	-0.024	12.433	-0.366	-0.366	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.029	-0.021	6.976	-0.476	-0.476	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.002	0.006	8.010	-1.131	-1.131	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.023	-0.011	10.001	0.471	0.471	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.897	0.950	12.471	11.524	11.524	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.004	-0.020	13.784	0.179	0.179	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.838	0.922	17.424	9.574	9.574	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.006	-0.006	20.231	-0.116	-0.116	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.866	-0.937	22.838	-9.028	-9.028	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.043	-0.016	25.538	0.394	0.394	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.028	0.000	25.351	-0.307	-0.307	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.002	-0.005	23.266	0.404	0.404	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.019	-0.008	25.982	0.161	0.161	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.839	0.916	26.297	9.741	9.741	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.017	0.019	24.944	-0.328	-0.328	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.053	-0.009	24.622	0.296	0.296	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.901	0.887	26.893	7.985	7.985	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.066	-0.055	22.125	-0.296	-0.296	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.824	0.858	23.883	8.886	8.886	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.010	0.002	18.917	-0.329	-0.329	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.000	-0.007	19.988	0.306	0.306	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.826	0.894	14.175	12.475	12.475	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.037	-0.015	17.612	0.451	0.451	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.045	0.012	19.339	-0.480	-0.480	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.017	0.005	19.951	-0.115	-0.115	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.037	0.003	20.873	0.459	0.459	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.051	-0.015	21.716	0.435	0.435	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.025	-0.035	21.029	-0.475	-0.475	0.000	0.000	0.000	0.000
112	A	112	PHE	0	0.005	0.002	15.041	0.181	0.181	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.010	0.006	20.458	-0.070	-0.070	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.012	0.011	14.819	-0.129	-0.129	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.005	0.013	17.363	0.297	0.297	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.044	0.040	15.156	-0.497	-0.497	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.049	-0.009	14.715	0.983	0.983	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.027	0.000	12.143	-1.513	-1.513	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.013	-0.015	13.389	0.365	0.365	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.043	0.022	14.966	0.674	0.674	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.064	-0.019	16.841	0.908	0.908	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.001	-0.020	18.324	-0.619	-0.619	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.071	-0.028	18.215	0.017	0.017	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.020	-0.001	19.832	0.376	0.376	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.013	-0.005	19.819	-0.335	-0.335	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.000	0.010	14.832	0.149	0.149	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.026	0.024	20.474	-0.273	-0.273	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.046	-0.010	17.529	-0.454	-0.454	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.029	0.016	19.803	0.455	0.455	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.012	0.027	13.968	-0.868	-0.868	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.737	0.830	17.194	13.052	13.052	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.035	0.009	18.470	-0.173	-0.173	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.063	-0.001	16.702	-0.079	-0.079	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.022	-0.033	14.471	-0.691	-0.691	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.026	-0.011	12.088	-0.860	-0.860	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.001	-0.004	12.398	1.035	1.035	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.876	0.934	13.753	13.505	13.505	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.021	0.013	14.248	0.863	0.863	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.038	-0.026	15.106	-0.290	-0.290	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.013	-0.007	10.488	1.048	1.048	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.056	0.045	10.320	-1.458	-1.458	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.029	0.010	5.373	-0.049	-0.049	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.036	0.020	7.937	1.557	1.557	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.001	-0.005	9.598	1.366	1.366	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.041	0.020	5.287	0.452	0.452	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.065	0.018	8.075	0.647	0.647	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.041	-0.019	10.218	1.214	1.214	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.017	-0.017	11.871	-0.440	-0.440	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.037	-0.035	14.495	0.127	0.127	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.017	-0.034	16.589	0.236	0.236	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.008	-0.012	20.067	0.178	0.178	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.051	-0.020	23.608	-0.061	-0.061	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.918	-0.953	26.670	-7.983	-7.983	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.053	0.035	29.763	0.130	0.130	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.947	-0.994	30.905	-7.938	-7.938	0.000	0.000	0.000	0.000
156	A	156	CYM	-1	-0.714	-0.731	28.399	-8.733	-8.733	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.000	-0.003	22.167	-0.082	-0.082	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.021	-0.004	22.995	0.033	0.033	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.078	0.030	17.594	-0.249	-0.249	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.011	0.018	17.187	0.189	0.189	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.027	0.016	9.714	-0.153	-0.153	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.027	0.050	9.177	0.211	0.211	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.045	0.014	8.191	0.316	0.316	0.000	0.000	0.000	0.000
164	A	164	HIS	0	0.001	0.006	3.575	-1.881	-1.631	0.005	-0.040	-0.213	0.000
165	A	165	MET	0	-0.016	0.003	2.547	-5.774	-3.862	0.733	-0.642	-2.003	-0.005
166	A	166	GLU	-1	-0.858	-0.905	4.580	-25.670	-25.494	0.000	-0.017	-0.160	0.000
167	A	167	LEU	0	-0.015	-0.002	5.491	-4.041	-4.041	0.000	0.000	0.000	0.000
168	A	168	PRO	0	-0.009	-0.015	7.221	-0.181	-0.181	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.027	-0.018	9.091	0.084	0.084	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.016	0.012	10.455	1.582	1.582	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.038	-0.004	11.307	1.589	1.589	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.042	-0.032	9.299	-0.780	-0.780	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.052	0.023	7.208	1.402	1.402	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.023	-0.007	6.952	-1.385	-1.385	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.042	-0.009	8.005	0.183	0.183	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.699	-0.833	10.509	-12.762	-12.762	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.006	-0.011	12.727	-0.649	-0.649	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.920	-0.938	14.945	-10.721	-10.721	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.004	0.004	11.082	-0.072	-0.072	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.019	-0.018	10.815	-0.836	-0.836	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.050	0.009	4.565	-0.064	0.013	0.000	-0.005	-0.072	0.000
182	A	182	TYR	0	-0.049	-0.011	10.705	1.289	1.289	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.049	0.014	11.672	-0.942	-0.942	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.052	-0.028	12.522	0.076	0.076	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.028	0.000	7.355	-0.594	-0.594	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.038	0.025	6.472	1.154	1.154	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.705	-0.808	2.493	-24.379	-24.089	1.176	-0.340	-1.127	0.002
188	A	188	ARG	1	0.863	0.938	3.074	23.710	24.221	0.723	0.091	-1.325	-0.007
189	A	189	GLN	0	0.013	0.015	2.368	-23.690	-17.730	4.220	-3.290	-6.890	-0.032
190	A	190	THR	0	-0.025	-0.025	4.126	-1.734	-1.494	0.008	-0.070	-0.178	0.000
191	A	191	ALA	0	-0.001	-0.014	6.645	-0.048	-0.048	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.021	0.012	5.191	4.056	4.056	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.005	0.005	9.735	-0.703	-0.703	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.036	0.022	12.878	0.386	0.386	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.019	0.006	14.305	0.291	0.291	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.005	-0.010	17.974	-0.513	-0.513	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.815	-0.891	19.041	-13.675	-13.675	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.025	-0.040	20.729	0.082	0.082	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.018	-0.011	23.683	-0.225	-0.225	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.025	-0.003	22.402	0.306	0.306	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.011	-0.031	26.704	0.153	0.153	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.020	0.009	28.895	0.206	0.206	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.000	-0.011	25.448	0.500	0.500	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.016	0.030	29.590	0.139	0.139	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.011	-0.009	31.594	0.212	0.212	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.026	0.022	31.898	0.225	0.225	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.007	0.004	31.638	0.188	0.188	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.006	-0.006	33.671	0.150	0.150	0.000	0.000	0.000	0.000
209	A	209	TYR	0	0.004	-0.026	36.917	0.140	0.140	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.022	0.013	35.198	0.182	0.182	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.017	-0.007	37.276	0.138	0.138	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.008	-0.002	38.831	0.173	0.173	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.051	-0.021	39.185	0.178	0.178	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.051	-0.033	38.548	0.169	0.169	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.018	-0.008	41.668	0.018	0.018	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.845	-0.923	40.134	-7.367	-7.367	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.951	0.962	42.005	6.254	6.254	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.047	-0.019	39.544	0.182	0.182	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.017	0.010	40.217	0.078	0.078	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.008	0.009	43.016	-0.022	-0.022	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.003	0.009	44.439	0.187	0.187	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.920	0.951	47.184	5.730	5.730	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.045	-0.017	46.251	0.151	0.151	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.064	0.001	45.847	-0.080	-0.080	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.023	-0.036	41.595	-0.030	-0.030	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.017	0.010	43.647	0.065	0.065	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.077	0.038	37.158	-0.093	-0.093	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.002	-0.001	38.850	-0.233	-0.233	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.823	-0.867	39.820	-6.994	-6.994	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.031	0.015	34.528	-0.141	-0.141	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.036	-0.001	35.150	-0.311	-0.311	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.043	-0.004	35.205	-0.231	-0.231	0.000	0.000	0.000	0.000
233	A	233	VAL	0	0.000	0.002	36.495	-0.178	-0.178	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.012	-0.004	32.617	-0.220	-0.220	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.026	0.015	31.346	-0.292	-0.292	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.899	0.966	31.351	8.041	8.041	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.033	-0.029	31.791	-0.076	-0.076	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.047	-0.012	26.378	-0.395	-0.395	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.023	0.012	27.234	-0.248	-0.248	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.865	-0.895	25.318	-10.371	-10.371	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.007	0.011	28.428	0.304	0.304	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.010	0.003	30.986	-0.127	-0.127	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.031	0.001	32.052	0.216	0.216	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.013	-0.028	34.695	0.012	0.012	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.841	-0.913	33.072	-7.647	-7.647	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.003	0.001	29.014	0.135	0.135	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.013	-0.006	33.948	0.020	0.020	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.842	-0.902	37.178	-6.792	-6.792	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.050	-0.023	31.523	0.070	0.070	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.033	-0.013	34.294	-0.013	-0.013	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.054	0.043	37.138	0.113	0.113	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.020	-0.027	38.294	0.145	0.145	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.020	0.022	35.387	0.065	0.065	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.058	-0.035	40.054	0.141	0.141	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.024	-0.016	42.626	0.129	0.129	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.033	-0.007	41.389	0.033	0.033	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.060	-0.055	42.269	0.094	0.094	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.006	0.016	45.165	0.090	0.090	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.020	0.003	43.721	0.071	0.071	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.077	0.067	43.729	-0.143	-0.143	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.060	0.025	38.554	-0.085	-0.085	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.011	-0.010	40.860	-0.145	-0.145	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.782	-0.873	42.679	-6.288	-6.288	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.016	0.019	38.810	-0.071	-0.071	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.065	-0.041	38.626	-0.199	-0.199	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.002	0.015	39.653	-0.128	-0.128	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.007	-0.012	41.399	0.017	0.017	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.012	-0.004	34.023	-0.081	-0.081	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.858	0.918	37.929	6.757	6.757	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.846	-0.936	39.404	-7.002	-7.002	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.012	0.010	37.297	-0.060	-0.060	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.062	-0.023	33.297	-0.169	-0.169	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.113	-0.055	36.558	-0.131	-0.131	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.082	-0.052	39.540	0.101	0.101	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.040	0.038	37.167	-0.017	-0.017	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.030	-0.016	34.464	0.221	0.221	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.072	-0.040	38.825	0.186	0.186	0.000	0.000	0.000	0.000
278	A	278	GLY	0	-0.001	0.003	38.932	0.150	0.150	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.856	0.943	39.952	7.145	7.145	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.000	-0.011	36.410	-0.136	-0.136	0.000	0.000	0.000	0.000
281	A	281	ILE	0	0.007	0.014	36.271	0.258	0.258	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.029	-0.016	35.042	-0.244	-0.244	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.037	-0.010	34.746	-0.199	-0.199	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.024	-0.015	30.456	-0.236	-0.236	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.011	-0.005	32.755	0.306	0.306	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.027	-0.011	27.499	0.000	0.000	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.004	-0.015	31.347	0.132	0.132	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.782	-0.866	27.848	-10.703	-10.703	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.726	-0.814	24.954	-10.827	-10.827	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.767	-0.866	20.984	-12.693	-12.693	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.041	-0.018	25.116	-0.051	-0.051	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.034	0.025	26.011	0.256	0.256	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.042	-0.005	28.719	0.138	0.138	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.023	0.016	28.924	0.184	0.184	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.732	-0.798	27.038	-9.484	-9.484	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.005	0.003	30.362	0.106	0.106	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.055	0.027	33.569	0.172	0.172	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.911	0.972	28.002	9.030	9.030	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.002	-0.022	31.219	0.236	0.236	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.088	-0.042	34.497	0.106	0.106	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.082	-0.063	37.348	0.208	0.208	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.031	-0.003	37.103	0.145	0.145	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.071	-0.040	34.226	0.061	0.061	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.901	-0.945	33.729	-7.906	-7.906	0.000	0.000	0.000	0.000
305	A	503	HOH	0	-0.056	-0.047	4.012	-0.957	-0.779	0.001	-0.083	-0.095	0.000
306	A	505	HOH	0	-0.016	-0.020	26.860	-0.044	-0.044	0.000	0.000	0.000	0.000
307	A	513	HOH	0	-0.004	-0.006	15.671	-0.238	-0.238	0.000	0.000	0.000	0.000
308	A	523	HOH	0	-0.038	-0.034	17.360	0.182	0.182	0.000	0.000	0.000	0.000
309	A	531	HOH	0	-0.006	-0.023	22.419	-0.086	-0.086	0.000	0.000	0.000	0.000
310	A	538	HOH	0	-0.009	-0.029	16.161	-0.076	-0.076	0.000	0.000	0.000	0.000
311	A	540	HOH	0	-0.008	-0.011	19.669	-0.105	-0.105	0.000	0.000	0.000	0.000
312	A	543	HOH	0	-0.033	-0.024	10.893	0.468	0.468	0.000	0.000	0.000	0.000
313	A	552	HOH	0	-0.060	-0.057	25.625	0.042	0.042	0.000	0.000	0.000	0.000
314	A	553	HOH	0	-0.044	-0.032	46.260	0.030	0.030	0.000	0.000	0.000	0.000
315	A	556	HOH	0	-0.019	-0.027	16.824	0.139	0.139	0.000	0.000	0.000	0.000
316	A	564	HOH	0	-0.025	-0.039	25.866	-0.003	-0.003	0.000	0.000	0.000	0.000
317	A	601	HOH	0	-0.034	-0.042	18.190	-0.318	-0.318	0.000	0.000	0.000	0.000
318	A	620	HOH	0	0.006	0.002	45.429	-0.042	-0.042	0.000	0.000	0.000	0.000
319	A	624	HOH	0	-0.013	-0.003	20.249	0.208	0.208	0.000	0.000	0.000	0.000
320	A	627	HOH	0	-0.006	-0.008	27.088	0.126	0.126	0.000	0.000	0.000	0.000
321	A	628	HOH	0	-0.033	-0.037	12.286	-0.274	-0.274	0.000	0.000	0.000	0.000
322	A	629	HOH	0	-0.061	-0.046	26.923	0.075	0.075	0.000	0.000	0.000	0.000
323	A	635	HOH	0	-0.026	-0.048	29.289	-0.095	-0.095	0.000	0.000	0.000	0.000
324	A	639	HOH	0	0.000	-0.009	21.354	0.009	0.009	0.000	0.000	0.000	0.000
325	A	640	HOH	0	-0.025	-0.034	17.266	-0.157	-0.157	0.000	0.000	0.000	0.000
326	A	641	HOH	0	-0.006	-0.006	25.741	0.067	0.067	0.000	0.000	0.000	0.000
327	A	646	HOH	0	-0.051	-0.043	25.690	0.046	0.046	0.000	0.000	0.000	0.000
328	A	647	HOH	0	-0.029	-0.029	40.319	0.057	0.057	0.000	0.000	0.000	0.000
329	A	652	HOH	0	-0.019	-0.017	46.942	0.003	0.003	0.000	0.000	0.000	0.000
330	A	654	HOH	0	-0.041	-0.045	4.762	-0.365	-0.337	0.000	-0.002	-0.026	0.000
331	A	659	HOH	0	-0.022	-0.031	10.740	-0.331	-0.331	0.000	0.000	0.000	0.000
332	A	679	HOH	0	-0.009	-0.010	29.214	0.078	0.078	0.000	0.000	0.000	0.000
333	A	684	HOH	0	0.002	-0.002	20.944	0.164	0.164	0.000	0.000	0.000	0.000
334	A	687	HOH	0	0.008	-0.004	10.561	0.049	0.049	0.000	0.000	0.000	0.000
335	A	695	HOH	0	-0.017	-0.006	16.073	-0.088	-0.088	0.000	0.000	0.000	0.000
336	A	699	HOH	0	-0.021	-0.012	23.597	0.017	0.017	0.000	0.000	0.000	0.000
337	A	708	HOH	0	-0.004	-0.006	9.304	0.200	0.200	0.000	0.000	0.000	0.000
338	A	724	HOH	0	0.001	-0.009	42.149	-0.008	-0.008	0.000	0.000	0.000	0.000
339	A	727	HOH	0	0.021	-0.017	5.500	0.433	0.433	0.000	0.000	0.000	0.000
340	A	732	HOH	0	0.034	0.019	44.275	-0.048	-0.048	0.000	0.000	0.000	0.000
341	A	739	HOH	0	0.006	-0.003	30.009	-0.095	-0.095	0.000	0.000	0.000	0.000
342	A	782	HOH	0	0.013	0.009	23.683	0.164	0.164	0.000	0.000	0.000	0.000
343	A	841	HOH	0	0.031	0.021	2.964	-0.545	0.267	0.146	-0.409	-0.549	0.003

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