FMO DATABASE

FMODB ID: 2KQ5R

Calculation Name: 5REB-A-Xray170

Preferred Name:

Target Type:

Ligand Name: 1-[(thiophen-3-yl)methyl]piperidin-4-ol

ligand 3-letter code: T0Y

PDB ID: 5REB

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	342
LigandCharge	T0Y=1
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4466983.357142
FMO2-HF: Nuclear repulsion	4342119.873499
FMO2-HF: Total energy	-124863.483643
FMO2-MP2: Total energy	-125214.00722

3D Structure

Snapshot

Ligand structure

T0Y

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.
-179.637	-162.759	43.910	-17.820	-42.970	0.128

Interactive mode: IFIE and PIEDA for fragment #342(A:404:T0Y )

Summations of interaction energy for fragment #342(A:404:T0Y )

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.
-179.637	-162.759	43.91	-17.82	-42.97	-0.128

Interaction energy analysis for fragmet #342(A:404:T0Y )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.872 / q_NPA : 0.965

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	0.029	0.007	41.221	0.053	0.053	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.061	-0.017	38.334	-0.092	-0.092	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.010	-0.008	32.039	-0.030	-0.030	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.937	0.954	30.686	9.531	9.531	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.932	0.978	24.550	11.786	11.786	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.025	0.003	27.390	-0.174	-0.174	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.013	0.011	23.424	-0.146	-0.146	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.002	-0.018	24.043	0.526	0.526	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.020	0.004	25.074	-0.352	-0.352	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.014	-0.027	22.107	-0.105	-0.105	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.027	0.030	23.348	-0.376	-0.376	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.932	0.960	25.142	10.251	10.251	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.044	0.031	18.818	-0.102	-0.102	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.780	-0.875	20.498	-13.425	-13.425	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.075	-0.021	21.528	-0.315	-0.315	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.036	-0.019	19.879	0.374	0.374	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.068	0.006	14.278	-0.564	-0.564	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.008	0.005	15.210	0.846	0.846	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.000	-0.006	12.013	-1.602	-1.602	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.014	-0.013	10.262	1.482	1.482	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.003	-0.018	9.246	-1.979	-1.979	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.023	0.002	7.485	2.686	2.686	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.019	-0.002	7.126	-2.980	-2.980	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.006	-0.018	7.077	0.907	0.907	0.000	0.000	0.000	0.000
25	A	25	THR	0	0.003	0.026	2.998	-2.540	-1.160	0.097	-0.532	-0.945	-0.004
26	A	26	THR	0	0.027	0.028	5.349	4.020	4.060	0.000	-0.002	-0.038	0.000
27	A	27	LEU	0	-0.095	-0.043	5.020	-3.882	-3.882	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.038	-0.023	7.857	4.805	4.805	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.028	0.008	10.740	-1.919	-1.919	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.011	-0.005	13.372	1.014	1.014	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.019	-0.008	16.171	-0.032	-0.032	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.015	0.000	19.485	0.617	0.617	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.790	-0.887	21.969	-11.940	-11.940	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.912	-0.946	23.594	-12.462	-12.462	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.010	-0.003	18.364	-0.341	-0.341	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.002	-0.007	14.472	0.028	0.028	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.014	0.012	14.181	-0.561	-0.561	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.015	-0.003	9.043	0.248	0.248	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.039	0.027	5.666	1.411	1.411	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.828	0.881	7.273	25.986	25.986	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.037	-0.027	2.453	-15.777	-10.681	5.151	-2.846	-7.401	-0.025
42	A	42	VAL	0	-0.001	-0.006	2.760	-12.485	-10.653	0.587	-0.926	-1.493	-0.010
43	A	43	ILE	0	-0.054	-0.041	4.898	1.201	1.333	0.000	-0.006	-0.126	0.000
44	A	44	CYS	0	-0.099	-0.025	2.192	5.495	6.137	1.123	-0.488	-1.277	-0.002
45	A	45	THR	0	0.012	-0.006	2.608	-20.932	-16.492	0.866	-2.693	-2.612	-0.033
46	A	46	SER	0	0.009	-0.024	3.076	-6.280	-4.988	0.137	-0.529	-0.900	-0.003
47	A	47	GLU	-1	-0.895	-0.943	3.879	-30.406	-30.263	0.002	-0.006	-0.139	0.000
48	A	48	ASP	-1	-0.791	-0.885	4.962	-31.455	-31.455	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.040	-0.014	1.700	-1.000	-6.478	19.846	-3.589	-10.779	0.009
50	A	50	LEU	0	-0.014	0.004	5.055	0.803	0.968	0.000	-0.006	-0.159	0.000
51	A	51	ASN	0	-0.069	-0.058	7.738	1.079	1.079	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.025	0.047	5.866	1.824	1.824	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.026	0.014	8.567	1.144	1.144	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.031	-0.034	5.137	-1.153	-0.964	0.000	-0.012	-0.178	0.000
55	A	55	GLU	-1	-0.883	-0.946	10.485	-17.713	-17.713	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.911	-0.956	13.373	-17.371	-17.371	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.084	-0.054	6.998	0.525	0.525	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.004	-0.014	11.058	-0.011	-0.011	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.003	0.020	12.795	1.080	1.080	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.860	0.937	13.088	17.792	17.792	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.897	0.968	9.331	26.034	26.034	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.009	-0.008	14.355	1.416	1.416	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.075	0.045	15.912	-1.465	-1.465	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.053	0.058	17.030	-0.349	-0.349	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.042	-0.020	12.805	0.070	0.070	0.000	0.000	0.000	0.000
66	A	66	PHE	0	-0.001	0.003	10.144	-1.680	-1.680	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.002	0.006	12.816	1.475	1.475	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.029	0.015	13.704	-1.391	-1.391	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.034	-0.012	15.926	1.891	1.891	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.084	0.045	17.185	-0.792	-0.792	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.024	0.008	19.798	0.812	0.812	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.018	-0.019	19.874	-0.564	-0.564	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.024	0.003	22.085	0.416	0.416	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.052	-0.026	17.644	-1.397	-1.397	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.020	0.012	19.412	0.694	0.694	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.932	0.971	20.087	11.303	11.303	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.017	0.010	16.602	0.249	0.249	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.060	-0.050	19.914	0.324	0.324	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.027	-0.017	20.328	0.589	0.589	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.032	-0.023	14.956	-0.910	-0.910	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.013	0.005	16.524	0.694	0.694	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.014	0.032	12.499	-2.067	-2.067	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.009	0.008	14.543	1.234	1.234	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.029	-0.008	13.156	-0.658	-0.658	0.000	0.000	0.000	0.000
85	A	85	CYS	0	0.003	0.006	7.817	-0.821	-0.821	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.006	0.014	8.864	-3.192	-3.192	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.019	-0.011	9.545	1.207	1.207	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.898	0.955	12.632	15.813	15.813	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.000	-0.017	12.676	0.521	0.521	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.958	0.996	16.695	12.458	12.458	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.003	-0.005	19.178	-0.210	-0.210	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.895	-0.954	21.740	-11.544	-11.544	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.037	-0.016	24.467	0.690	0.690	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.027	-0.007	24.453	-0.551	-0.551	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.028	-0.043	22.483	0.745	0.745	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.013	0.007	25.317	0.285	0.285	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.911	0.964	25.382	12.317	12.317	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.017	0.020	24.566	-0.499	-0.499	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.046	-0.004	24.292	0.515	0.515	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.917	0.946	26.639	9.022	9.022	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.054	-0.042	22.526	-0.347	-0.347	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.970	0.976	24.148	10.620	10.620	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.006	0.015	19.068	-0.442	-0.442	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.002	-0.007	20.599	0.522	0.522	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.830	0.902	14.784	15.407	15.407	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.050	-0.023	18.188	0.724	0.724	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.042	0.011	19.924	-0.364	-0.364	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.023	0.006	20.149	-0.178	-0.178	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.030	0.001	21.215	0.581	0.581	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.035	-0.018	22.138	0.420	0.420	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.047	-0.054	21.547	-0.608	-0.608	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.007	-0.005	15.835	0.045	0.045	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.009	0.005	20.555	0.056	0.056	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.010	0.010	14.409	-0.438	-0.438	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.011	0.007	16.844	0.665	0.665	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.042	0.032	14.262	-1.190	-1.190	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.040	0.003	13.614	1.867	1.867	0.000	0.000	0.000	0.000
118	A	118	TYR	0	-0.006	-0.029	10.293	-2.779	-2.779	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.009	-0.019	11.140	0.159	0.159	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.031	0.018	12.662	1.358	1.358	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.069	-0.028	14.785	1.712	1.712	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.021	-0.013	16.362	-0.945	-0.945	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.061	-0.031	16.528	0.208	0.208	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.013	-0.001	18.727	0.838	0.838	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.019	-0.007	18.894	-0.796	-0.796	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.007	0.009	14.515	0.501	0.501	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.018	0.026	20.200	-0.698	-0.698	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.001	0.019	17.299	-0.475	-0.475	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.020	0.003	19.811	0.640	0.640	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.025	0.028	14.516	-0.917	-0.917	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.716	0.827	17.453	14.118	14.118	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.027	0.008	18.756	-0.359	-0.359	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.036	0.019	16.689	-0.309	-0.309	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.008	-0.026	14.615	-0.776	-0.776	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.035	-0.025	12.215	-1.220	-1.220	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.001	-0.010	12.778	1.199	1.199	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.907	0.944	13.947	13.119	13.119	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.036	0.016	14.021	0.903	0.903	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.045	-0.033	14.208	0.038	0.038	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.010	-0.003	9.224	0.465	0.465	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.060	0.041	9.737	-0.788	-0.788	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.051	0.010	5.258	-5.315	-5.315	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.036	0.019	6.017	3.654	3.654	0.000	0.000	0.000	0.000
144	A	144	SER	0	0.028	0.026	7.659	1.547	1.547	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.055	-0.007	4.522	-1.662	-1.351	0.004	-0.071	-0.245	0.000
146	A	146	GLY	0	0.065	0.014	6.948	1.380	1.380	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.032	-0.020	9.473	3.035	3.035	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.018	-0.016	11.510	-0.851	-0.851	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.024	-0.023	14.241	0.543	0.543	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.021	-0.032	16.644	0.158	0.158	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.018	0.000	20.159	0.406	0.406	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.039	-0.013	23.827	-0.204	-0.204	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.935	-0.952	26.822	-9.276	-9.276	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.073	0.033	30.161	0.122	0.122	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.899	-0.954	30.899	-9.510	-9.510	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.083	-0.032	28.053	-0.360	-0.360	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.005	-0.007	22.091	0.017	0.017	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.010	-0.002	23.298	0.003	0.003	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.041	0.005	17.783	-0.254	-0.254	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.032	0.019	17.732	0.320	0.320	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.043	0.015	9.891	-0.034	-0.034	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.038	0.053	9.229	-0.187	-0.187	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.028	0.024	7.486	0.629	0.629	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.016	0.005	4.323	-6.075	-5.733	0.008	-0.050	-0.300	0.000
165	A	165	MET	0	0.012	-0.013	2.366	-13.897	-14.174	8.858	-2.139	-6.443	-0.013
166	A	166	GLU	-1	-0.881	-0.923	4.830	-22.732	-22.501	0.005	-0.037	-0.199	0.000
167	A	167	LEU	0	-0.019	-0.002	6.435	-2.392	-2.392	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.000	-0.013	7.532	0.670	0.670	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.030	-0.018	9.985	0.661	0.661	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.030	0.024	11.259	1.272	1.272	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.036	-0.002	11.995	0.887	0.887	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.047	-0.022	9.213	-1.324	-1.324	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.050	0.017	7.388	2.144	2.144	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.016	-0.012	7.437	-3.407	-3.407	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.035	-0.013	8.638	0.824	0.824	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.736	-0.853	11.196	-16.609	-16.609	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.028	-0.035	13.572	-1.336	-1.336	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.970	-0.970	15.553	-13.867	-13.867	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.002	-0.010	11.919	-0.195	-0.195	0.000	0.000	0.000	0.000
180	A	180	ASN	0	0.004	-0.005	11.448	-1.578	-1.578	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.043	-0.004	5.033	-0.276	-0.136	0.000	-0.014	-0.125	0.000
182	A	182	TYR	0	-0.072	-0.040	11.110	2.126	2.126	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.040	0.007	12.052	-1.031	-1.031	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.045	-0.023	12.163	-0.133	-0.133	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.018	0.000	7.423	-0.361	-0.361	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.016	0.005	5.787	0.929	0.929	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.703	-0.805	3.316	-36.492	-35.544	0.633	-0.466	-1.115	0.000
188	A	188	ARG	1	0.919	0.962	2.889	23.223	24.343	0.520	0.021	-1.660	-0.005
189	A	189	GLN	0	0.022	0.016	2.518	-15.155	-11.934	1.980	-1.722	-3.480	-0.026
190	A	190	THR	0	-0.034	-0.024	3.633	5.401	5.595	0.021	0.020	-0.235	0.000
191	A	191	ALA	0	-0.003	-0.008	6.329	-0.946	-0.946	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.017	0.015	4.575	2.722	2.810	0.000	-0.002	-0.086	0.000
193	A	193	ALA	0	-0.002	0.004	9.189	-0.457	-0.457	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.031	0.016	12.504	0.058	0.058	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.012	0.006	14.055	0.580	0.580	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.005	-0.010	17.569	-0.386	-0.386	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.820	-0.903	19.170	-14.109	-14.109	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.045	-0.049	20.778	0.197	0.197	0.000	0.000	0.000	0.000
199	A	199	THR	0	0.014	0.008	23.639	-0.378	-0.378	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.041	-0.007	22.698	0.303	0.303	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.010	-0.032	26.873	0.112	0.112	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.012	0.002	29.262	0.227	0.227	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.014	-0.003	25.874	0.518	0.518	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.003	0.021	29.772	0.166	0.166	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.010	-0.005	31.858	0.234	0.234	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.029	0.022	32.353	0.237	0.237	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.021	-0.014	31.962	0.244	0.244	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.001	-0.002	34.015	0.186	0.186	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.021	-0.040	37.219	0.167	0.167	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.041	0.019	35.520	0.191	0.191	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.010	0.009	37.550	0.147	0.147	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.010	0.006	39.047	0.202	0.202	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.047	-0.019	39.587	0.195	0.195	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.065	-0.052	38.598	0.179	0.179	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.037	-0.013	41.826	0.055	0.055	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.808	-0.888	39.767	-7.608	-7.608	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.896	0.924	42.353	6.672	6.672	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.062	-0.034	39.944	0.174	0.174	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.004	-0.001	40.446	0.097	0.097	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.007	0.011	43.405	-0.022	-0.022	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.001	0.009	44.412	0.196	0.196	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.916	0.946	47.482	5.774	5.774	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.046	-0.014	46.312	0.158	0.158	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.059	0.001	46.101	-0.103	-0.103	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.045	-0.042	41.781	0.007	0.007	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.005	0.018	43.759	0.036	0.036	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.093	0.037	37.850	-0.081	-0.081	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.007	-0.008	39.041	-0.332	-0.332	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.824	-0.865	39.768	-7.078	-7.078	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.028	0.007	34.759	-0.109	-0.109	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.045	0.009	35.104	-0.338	-0.338	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.052	-0.003	35.191	-0.208	-0.208	0.000	0.000	0.000	0.000
233	A	233	VAL	0	0.002	0.000	36.262	-0.131	-0.131	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.007	-0.006	32.613	-0.184	-0.184	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.019	0.009	31.101	-0.314	-0.314	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.902	0.963	31.214	7.715	7.715	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.025	-0.021	31.790	0.042	0.042	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.008	0.009	25.861	-0.037	-0.037	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.003	-0.008	27.232	-0.391	-0.391	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.885	-0.911	25.146	-10.978	-10.978	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.001	0.011	28.501	0.328	0.328	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.023	-0.010	31.203	-0.183	-0.183	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.026	-0.001	32.375	0.274	0.274	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.014	-0.031	35.087	0.057	0.057	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.829	-0.901	33.633	-8.405	-8.405	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.029	-0.017	29.395	0.166	0.166	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.011	-0.010	34.290	0.018	0.018	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.823	-0.891	37.523	-7.427	-7.427	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.047	-0.024	32.021	0.054	0.054	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.039	-0.019	34.645	-0.029	-0.029	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.058	0.042	37.540	0.148	0.148	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.042	-0.033	38.682	0.173	0.173	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.009	0.013	35.998	0.094	0.094	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.040	-0.008	40.527	0.179	0.179	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.012	-0.011	43.040	0.157	0.157	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.045	-0.023	41.193	0.188	0.188	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.043	-0.038	42.562	0.124	0.124	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.018	0.027	45.581	0.122	0.122	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.012	0.004	43.996	0.097	0.097	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.056	0.038	44.070	-0.175	-0.175	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.062	0.023	39.005	-0.056	-0.056	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.034	-0.027	41.209	-0.120	-0.120	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.801	-0.892	42.987	-6.473	-6.473	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.023	0.017	39.148	-0.015	-0.015	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.049	-0.029	38.888	-0.189	-0.189	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.016	0.024	39.935	-0.100	-0.100	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.016	-0.003	41.705	0.050	0.050	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.008	-0.006	34.237	-0.051	-0.051	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.874	0.918	38.024	6.828	6.828	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.922	-0.976	39.578	-6.875	-6.875	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.037	-0.006	37.635	-0.020	-0.020	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.048	-0.013	33.558	-0.110	-0.110	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.094	-0.042	36.764	-0.091	-0.091	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.033	-0.019	39.707	0.072	0.072	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.031	0.029	37.557	0.013	0.013	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.039	-0.022	36.464	0.160	0.160	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.041	-0.020	39.524	0.163	0.163	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.002	0.002	39.349	0.150	0.150	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.878	0.959	40.349	7.084	7.084	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.001	-0.017	36.868	-0.172	-0.172	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.012	0.000	36.457	0.273	0.273	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.015	0.010	35.133	-0.287	-0.287	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.036	-0.012	34.604	-0.267	-0.267	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.014	0.007	31.204	-0.224	-0.224	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.015	-0.011	32.714	0.344	0.344	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.061	-0.020	27.788	0.072	0.072	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.006	-0.015	31.674	0.108	0.108	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.769	-0.817	27.883	-11.220	-11.220	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.728	-0.830	25.114	-11.484	-11.484	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.831	-0.909	21.186	-14.077	-14.077	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.036	-0.015	25.537	-0.159	-0.159	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.022	0.026	26.680	0.374	0.374	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.033	-0.007	29.270	0.173	0.173	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.017	0.011	30.045	0.195	0.195	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.763	-0.823	27.358	-10.829	-10.829	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.011	-0.002	30.778	0.139	0.139	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.020	0.009	33.962	0.203	0.203	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.932	0.956	28.606	10.328	10.328	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.018	0.000	31.383	0.280	0.280	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.072	-0.043	34.537	0.114	0.114	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.084	-0.017	37.552	0.261	0.261	0.000	0.000	0.000	0.000
302	A	302	GLY	0	0.008	0.011	37.064	0.166	0.166	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.075	-0.043	34.139	0.059	0.059	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.932	-0.959	33.514	-9.252	-9.252	0.000	0.000	0.000	0.000
305	A	501	HOH	0	-0.061	-0.102	26.196	0.041	0.041	0.000	0.000	0.000	0.000
306	A	511	HOH	0	-0.071	-0.075	24.981	0.097	0.097	0.000	0.000	0.000	0.000
307	A	524	HOH	0	0.007	0.028	14.278	-0.471	-0.471	0.000	0.000	0.000	0.000
308	A	530	HOH	0	-0.011	-0.008	8.815	1.318	1.318	0.000	0.000	0.000	0.000
309	A	573	HOH	0	-0.010	-0.019	18.131	-0.215	-0.215	0.000	0.000	0.000	0.000
310	A	578	HOH	0	-0.034	-0.041	5.419	-2.108	-2.052	0.000	-0.011	-0.046	0.000
311	A	584	HOH	0	-0.024	-0.027	13.071	0.025	0.025	0.000	0.000	0.000	0.000
312	A	585	HOH	0	0.003	-0.019	15.465	-0.136	-0.136	0.000	0.000	0.000	0.000
313	A	593	HOH	0	0.021	0.005	20.350	-0.072	-0.072	0.000	0.000	0.000	0.000
314	A	596	HOH	0	-0.028	-0.028	40.666	0.062	0.062	0.000	0.000	0.000	0.000
315	A	598	HOH	0	-0.015	-0.016	46.529	0.027	0.027	0.000	0.000	0.000	0.000
316	A	600	HOH	0	-0.028	-0.025	18.478	-0.362	-0.362	0.000	0.000	0.000	0.000
317	A	622	HOH	0	-0.014	-0.018	26.236	-0.025	-0.025	0.000	0.000	0.000	0.000
318	A	630	HOH	0	-0.046	-0.028	25.662	0.122	0.122	0.000	0.000	0.000	0.000
319	A	631	HOH	0	0.014	0.015	18.110	-0.261	-0.261	0.000	0.000	0.000	0.000
320	A	632	HOH	0	-0.035	-0.024	17.924	0.365	0.365	0.000	0.000	0.000	0.000
321	A	634	HOH	0	-0.047	-0.028	26.581	0.078	0.078	0.000	0.000	0.000	0.000
322	A	637	HOH	0	-0.009	-0.012	11.043	-0.614	-0.614	0.000	0.000	0.000	0.000
323	A	644	HOH	0	-0.006	-0.022	29.620	-0.130	-0.130	0.000	0.000	0.000	0.000
324	A	649	HOH	0	-0.001	0.001	29.565	0.122	0.122	0.000	0.000	0.000	0.000
325	A	654	HOH	0	0.034	0.022	19.721	0.257	0.257	0.000	0.000	0.000	0.000
326	A	658	HOH	0	0.012	0.006	10.972	-0.154	-0.154	0.000	0.000	0.000	0.000
327	A	669	HOH	0	0.004	-0.012	2.292	-9.897	-9.266	4.072	-1.714	-2.989	-0.016
328	A	671	HOH	0	-0.007	-0.015	27.286	0.167	0.167	0.000	0.000	0.000	0.000
329	A	672	HOH	0	0.028	0.019	30.533	0.137	0.137	0.000	0.000	0.000	0.000
330	A	674	HOH	0	0.034	0.027	23.701	0.103	0.103	0.000	0.000	0.000	0.000
331	A	680	HOH	0	0.036	0.028	9.707	-0.102	-0.102	0.000	0.000	0.000	0.000
332	A	688	HOH	0	0.004	0.007	31.866	-0.022	-0.022	0.000	0.000	0.000	0.000
333	A	692	HOH	0	0.000	0.003	47.236	-0.006	-0.006	0.000	0.000	0.000	0.000
334	A	696	HOH	0	-0.016	-0.010	24.602	0.129	0.129	0.000	0.000	0.000	0.000
335	A	699	HOH	0	0.035	0.020	44.277	-0.044	-0.044	0.000	0.000	0.000	0.000
336	A	702	HOH	0	-0.021	-0.021	7.989	0.040	0.040	0.000	0.000	0.000	0.000
337	A	703	HOH	0	0.027	0.017	42.941	-0.035	-0.035	0.000	0.000	0.000	0.000
338	A	716	HOH	0	0.020	0.013	29.467	-0.047	-0.047	0.000	0.000	0.000	0.000
339	A	775	HOH	0	0.004	0.000	6.110	-0.793	-0.793	0.000	0.000	0.000	0.000
340	A	809	HOH	0	-0.046	-0.046	21.538	0.041	0.041	0.000	0.000	0.000	0.000
341	A	825	HOH	0	-0.042	-0.033	46.741	-0.043	-0.043	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #342(A:404:T0Y )