FMO DATABASE

FMODB ID: R1G48

Calculation Name: 5RF4-A-Xray108

Preferred Name:

Target Type:

Ligand Name: pyridin-2-ol

ligand 3-letter code: T5Y

PDB ID: 5RF4

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4435847.157088
FMO2-HF: Nuclear repulsion	4311574.970279
FMO2-HF: Total energy	-124272.186809
FMO2-MP2: Total energy	-124621.880319

3D Structure

Snapshot

Ligand structure

T5Y

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.
-24.663	-13.509	7.782	-6.516	-12.420	0.009

Interactive mode: IFIE and PIEDA for fragment #342(A:404:T5Y )

Summations of interaction energy for fragment #342(A:404:T5Y )

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.
-24.663	-13.509	7.782	-6.516	-12.42	-0.009

Interaction energy analysis for fragmet #342(A:404:T5Y )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.009 / 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].
1	A	1	SER	0	0.005	0.004	36.369	0.001	0.001	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.056	-0.022	36.540	0.007	0.007	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.001	-0.008	32.346	-0.004	-0.004	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.943	0.956	31.519	-0.001	-0.001	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.888	0.955	29.483	0.070	0.070	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.018	0.010	25.609	0.011	0.011	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.024	0.019	22.681	-0.022	-0.022	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.008	-0.012	18.704	0.010	0.010	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.020	0.005	17.978	0.022	0.022	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.025	-0.020	16.831	-0.050	-0.050	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.043	0.038	14.744	-0.015	-0.015	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.847	0.912	10.716	0.318	0.318	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.034	0.023	10.264	-0.106	-0.106	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.787	-0.868	12.464	0.270	0.270	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.049	-0.011	9.744	0.090	0.090	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.043	-0.014	8.635	0.118	0.118	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.038	0.026	9.897	-0.152	-0.152	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.012	-0.005	11.700	0.188	0.188	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.002	0.001	14.522	-0.117	-0.117	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.022	-0.024	16.640	0.031	0.031	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.036	0.021	19.218	-0.012	-0.012	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.035	0.000	22.481	-0.009	-0.009	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.015	0.000	24.723	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.013	-0.007	27.892	0.016	0.016	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.034	0.007	25.474	0.015	0.015	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.012	-0.021	22.590	0.002	0.002	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.039	-0.018	20.287	-0.010	-0.010	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.068	-0.041	17.863	0.083	0.083	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.026	0.008	15.194	-0.053	-0.053	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.006	-0.008	10.425	0.096	0.096	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.016	-0.008	7.785	0.102	0.102	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.001	0.002	5.404	0.167	0.167	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.747	-0.863	2.640	-16.999	-13.156	2.074	-2.560	-3.357	-0.023
34	A	34	ASP	-1	-0.858	-0.899	3.785	-0.282	-0.086	0.013	0.183	-0.392	0.000
35	A	35	VAL	0	0.011	0.009	6.816	0.292	0.292	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.009	-0.011	8.926	-0.032	-0.032	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.030	-0.024	8.996	0.196	0.196	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.021	0.002	13.851	0.091	0.091	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.040	0.031	17.376	-0.041	-0.041	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.842	0.905	20.925	0.302	0.302	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.035	-0.046	22.754	0.026	0.026	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.024	0.012	21.108	0.026	0.026	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.077	-0.050	23.971	0.028	0.028	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.094	-0.037	26.297	0.004	0.004	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.018	-0.002	29.518	0.012	0.012	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.007	-0.035	32.409	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.885	-0.937	33.952	-0.045	-0.045	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.793	-0.873	32.300	-0.092	-0.092	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.000	0.006	29.253	-0.015	-0.015	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.002	0.023	33.215	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.101	-0.070	35.940	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.020	0.043	30.926	0.001	0.001	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.009	-0.015	32.239	-0.021	-0.021	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.030	-0.028	26.876	0.004	0.004	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.794	-0.896	26.558	-0.295	-0.295	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.895	-0.936	28.635	-0.147	-0.147	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.051	-0.039	29.364	0.009	0.009	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.014	-0.003	22.518	0.012	0.012	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.015	0.015	26.344	0.006	0.006	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.883	0.951	28.571	0.122	0.122	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.896	0.976	24.740	0.112	0.112	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.001	0.000	24.009	-0.029	-0.029	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.029	0.015	18.724	-0.023	-0.023	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.062	0.049	20.586	0.011	0.011	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.023	-0.013	22.642	0.016	0.016	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.003	0.004	19.253	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.015	-0.003	19.759	0.028	0.028	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.025	0.021	13.855	-0.029	-0.029	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.057	-0.030	16.362	0.055	0.055	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.085	0.043	11.732	-0.085	-0.085	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.023	0.012	13.840	0.144	0.144	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.017	-0.011	16.150	-0.113	-0.113	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.005	0.003	13.032	-0.022	-0.022	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.003	0.016	15.334	-0.057	-0.057	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.021	0.011	10.750	0.123	0.123	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.932	0.968	13.695	-0.547	-0.547	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.014	0.012	13.985	-0.032	-0.032	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.048	-0.039	11.184	0.014	0.014	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.003	-0.002	15.623	-0.055	-0.055	0.000	0.000	0.000	0.000
80	A	80	HIS	1	0.835	0.904	15.842	0.272	0.272	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.014	0.010	16.146	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	82	MET	0	-0.021	0.008	18.284	0.002	0.002	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.006	0.012	16.466	-0.091	-0.091	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.039	-0.019	19.835	0.030	0.030	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.030	-0.011	22.680	0.034	0.034	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.010	0.013	16.909	0.033	0.033	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.037	-0.027	18.440	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.907	0.958	13.012	0.967	0.967	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.017	-0.026	14.055	0.047	0.047	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.856	0.929	8.382	1.460	1.460	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.006	-0.011	9.381	0.169	0.169	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.868	-0.935	9.836	0.477	0.477	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.040	-0.018	6.750	0.122	0.122	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.023	0.000	2.954	-2.592	-1.348	2.247	-1.165	-2.326	0.010
95	A	95	ASN	0	-0.003	-0.009	4.473	3.541	4.122	0.006	-0.122	-0.466	0.000
96	A	96	PRO	0	0.019	0.017	2.527	-5.968	-2.859	1.999	-1.803	-3.304	0.002
97	A	97	LYS	1	0.843	0.915	3.813	-3.780	-3.447	0.003	0.036	-0.372	0.000
98	A	98	THR	0	-0.024	-0.005	2.388	-2.583	-0.934	1.440	-1.064	-2.026	0.002
99	A	99	PRO	0	-0.041	-0.008	4.144	-0.011	0.188	0.000	-0.021	-0.177	0.000
100	A	100	LYS	1	0.894	0.913	5.777	-0.340	-0.340	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.063	-0.058	4.830	1.139	1.139	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.949	0.969	9.155	0.684	0.684	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.008	0.008	10.500	0.061	0.061	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.002	-0.007	14.105	0.032	0.032	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.832	0.896	17.698	0.425	0.425	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.039	-0.014	20.977	0.009	0.009	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.055	0.017	23.289	0.019	0.019	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.018	0.009	27.088	0.003	0.003	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.033	0.006	29.623	0.001	0.001	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.048	-0.011	24.938	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.021	-0.034	25.736	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.014	-0.003	20.691	-0.039	-0.039	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.016	0.021	19.885	0.046	0.046	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.022	0.014	19.959	-0.052	-0.052	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.002	0.012	16.184	0.038	0.038	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.059	0.049	19.691	-0.022	-0.022	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.046	-0.007	18.522	0.046	0.046	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.057	0.026	21.026	-0.038	-0.038	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.000	0.002	21.703	0.012	0.012	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.035	0.016	17.553	0.050	0.050	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.066	-0.022	16.870	0.071	0.071	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.011	-0.019	16.952	-0.051	-0.051	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.086	-0.036	19.771	0.018	0.018	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.028	0.003	22.669	0.009	0.009	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.019	-0.011	20.737	-0.021	-0.021	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.000	-0.002	23.087	0.009	0.009	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.005	0.011	23.984	-0.024	-0.024	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.019	0.001	25.017	0.017	0.017	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.034	0.016	26.413	-0.015	-0.015	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.018	0.025	24.837	0.015	0.015	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.703	0.801	27.872	0.134	0.134	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.038	0.012	31.341	-0.017	-0.017	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.051	0.006	33.755	-0.013	-0.013	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.025	-0.034	28.307	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.025	-0.014	29.449	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.010	-0.006	24.923	-0.010	-0.010	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.890	0.939	29.163	0.115	0.115	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.011	0.001	28.001	0.000	0.000	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.031	-0.025	27.702	0.016	0.016	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.026	-0.018	23.165	0.000	0.000	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.064	0.049	28.033	0.001	0.001	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.067	0.027	27.933	-0.019	-0.019	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.044	0.019	25.725	0.016	0.016	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.033	-0.025	23.565	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.023	0.003	22.504	-0.017	-0.017	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.053	0.012	18.989	0.026	0.026	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.034	-0.016	17.523	-0.015	-0.015	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.027	-0.020	14.279	-0.042	-0.042	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.024	-0.027	17.672	0.062	0.062	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.034	-0.040	15.389	-0.088	-0.088	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.009	-0.009	16.887	0.103	0.103	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.054	-0.023	14.592	-0.099	-0.099	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.930	-0.952	15.890	-0.382	-0.382	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.073	0.034	15.973	-0.060	-0.060	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.864	-0.919	12.565	-0.361	-0.361	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.022	-0.004	11.235	-0.207	-0.207	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.000	0.004	10.790	0.156	0.156	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.017	0.000	11.665	-0.255	-0.255	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.059	0.014	9.381	0.159	0.159	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.007	0.023	14.684	-0.041	-0.041	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.019	0.020	17.921	0.024	0.024	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.027	0.045	15.254	-0.020	-0.020	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.041	0.015	19.366	-0.008	-0.008	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.009	0.000	20.976	0.037	0.037	0.000	0.000	0.000	0.000
165	A	165	MET	0	0.010	0.019	24.783	0.020	0.020	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.853	-0.907	28.550	-0.072	-0.072	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.037	-0.014	31.399	0.002	0.002	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.024	-0.001	34.449	0.008	0.008	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.039	-0.023	37.465	0.006	0.006	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.026	0.024	35.071	0.003	0.003	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.039	-0.004	32.892	0.001	0.001	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.032	-0.030	27.814	-0.009	-0.009	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.049	0.021	27.971	-0.009	-0.009	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.020	-0.002	23.850	0.011	0.011	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.035	-0.009	19.883	0.016	0.016	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.709	-0.838	18.982	-0.529	-0.529	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.013	-0.014	13.536	0.034	0.034	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.930	-0.948	15.539	-0.873	-0.873	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.002	0.005	17.839	0.038	0.038	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.017	-0.016	20.346	0.081	0.081	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.032	0.004	23.223	-0.011	-0.011	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.054	-0.017	20.891	-0.010	-0.010	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.055	0.019	26.688	0.022	0.022	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.027	-0.005	29.971	-0.015	-0.015	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.038	-0.007	29.693	0.009	0.009	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.071	0.031	29.717	-0.020	-0.020	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.710	-0.787	26.124	-0.229	-0.229	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.884	0.947	29.101	0.126	0.126	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.006	-0.004	32.666	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.015	-0.020	35.010	0.011	0.011	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.012	-0.007	37.126	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.019	0.008	32.366	-0.017	-0.017	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.003	0.007	37.133	0.005	0.005	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.025	0.012	35.693	-0.009	-0.009	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.020	0.008	36.989	0.007	0.007	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.008	-0.008	38.595	0.002	0.002	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.812	-0.877	35.858	-0.129	-0.129	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.017	-0.037	37.931	0.008	0.008	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.015	-0.011	37.118	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.029	-0.003	32.028	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.006	-0.032	35.962	0.005	0.005	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.014	0.005	33.707	0.006	0.006	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.002	-0.008	30.758	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.020	0.035	34.617	0.008	0.008	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.020	-0.015	38.025	0.008	0.008	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.031	0.024	34.003	0.006	0.006	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.018	-0.016	35.583	0.006	0.006	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.005	0.001	36.893	0.009	0.009	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.021	-0.038	37.906	0.004	0.004	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.035	0.019	35.687	0.006	0.006	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.001	-0.004	37.503	0.009	0.009	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.008	0.013	40.742	0.007	0.007	0.000	0.000	0.000	0.000
213	A	213	ILE	0	0.000	0.006	36.863	0.007	0.007	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.062	-0.040	36.629	0.013	0.013	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.015	-0.002	40.751	0.005	0.005	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.834	-0.906	43.071	-0.023	-0.023	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.853	0.894	43.936	0.026	0.026	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.039	-0.021	47.346	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.029	0.014	43.632	0.000	0.000	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.008	0.024	45.914	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.001	0.007	49.584	0.003	0.003	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.916	0.948	52.503	0.033	0.033	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.037	-0.009	53.225	0.001	0.001	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.048	-0.012	50.385	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.040	-0.048	48.502	0.000	0.000	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.027	0.014	49.565	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.079	0.039	43.011	0.002	0.002	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.020	0.015	46.841	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.799	-0.856	49.294	-0.069	-0.069	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.049	0.024	43.354	0.001	0.001	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.031	0.007	43.802	0.001	0.001	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.041	-0.004	46.744	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.027	-0.015	48.803	0.002	0.002	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.022	-0.001	43.701	0.001	0.001	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.026	0.014	45.379	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.897	0.963	46.616	0.062	0.062	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.034	-0.026	46.064	0.004	0.004	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.039	-0.007	42.845	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.028	0.007	41.055	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.868	-0.896	36.245	-0.149	-0.149	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.011	0.001	39.666	0.006	0.006	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.009	-0.001	38.817	-0.008	-0.008	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.027	-0.005	37.569	0.003	0.003	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.013	-0.029	39.723	0.008	0.008	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.865	-0.922	34.721	-0.186	-0.186	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.004	0.002	34.458	0.007	0.007	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.020	-0.008	36.612	0.004	0.004	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.827	-0.908	36.572	-0.142	-0.142	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.071	-0.035	31.529	0.001	0.001	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.031	-0.014	34.056	0.003	0.003	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.041	0.036	36.608	0.010	0.010	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.015	-0.023	33.382	0.010	0.010	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.003	0.009	34.261	0.009	0.009	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.044	-0.027	37.580	0.009	0.009	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.028	-0.016	39.204	0.007	0.007	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.036	-0.014	35.409	0.011	0.011	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.043	-0.045	40.133	0.007	0.007	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.005	0.014	42.691	0.005	0.005	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.028	0.003	44.152	0.002	0.002	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.063	0.054	43.884	-0.007	-0.007	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.060	0.022	40.634	0.003	0.003	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.013	-0.012	43.398	0.001	0.001	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.740	-0.825	46.545	-0.063	-0.063	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.016	0.018	42.039	0.005	0.005	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.055	-0.036	43.939	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.004	0.015	45.674	0.001	0.001	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.013	-0.010	46.752	0.005	0.005	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.010	0.003	42.149	0.003	0.003	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.861	0.928	46.173	0.066	0.066	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.883	-0.952	49.015	-0.050	-0.050	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.014	0.001	45.620	0.003	0.003	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.062	-0.022	44.748	0.002	0.002	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.065	-0.031	48.658	0.004	0.004	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.070	-0.036	52.077	0.004	0.004	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.009	0.015	49.746	0.004	0.004	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.033	-0.019	44.716	0.000	0.000	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.035	-0.009	49.865	0.003	0.003	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.011	0.010	51.154	0.003	0.003	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.853	0.937	49.751	0.033	0.033	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.000	-0.012	44.544	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.006	0.011	41.532	0.001	0.001	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.010	0.019	37.457	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.020	0.003	39.444	0.000	0.000	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.034	-0.030	39.393	0.003	0.003	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.020	-0.001	41.567	0.000	0.000	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.044	-0.011	38.972	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.005	-0.019	41.135	0.001	0.001	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.748	-0.823	35.629	-0.068	-0.068	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.722	-0.812	35.161	-0.118	-0.118	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.788	-0.873	30.173	-0.141	-0.141	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.036	-0.014	29.997	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.027	0.019	27.457	0.003	0.003	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.051	0.000	30.272	0.010	0.010	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.013	0.011	26.447	0.008	0.008	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.733	-0.804	26.083	-0.171	-0.171	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.003	0.004	28.149	0.015	0.015	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.054	0.028	29.761	0.014	0.014	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.907	0.972	23.226	0.201	0.201	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.004	-0.020	27.764	0.027	0.027	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.078	-0.041	29.591	0.016	0.016	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.083	-0.058	29.659	0.006	0.006	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.015	0.004	28.544	0.009	0.009	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.078	-0.046	22.928	0.008	0.008	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.929	-0.957	20.006	-0.081	-0.081	0.000	0.000	0.000	0.000
305	A	502	HOH	0	-0.014	-0.036	34.332	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	529	HOH	0	-0.010	-0.031	16.719	-0.030	-0.030	0.000	0.000	0.000	0.000
307	A	531	HOH	0	-0.044	-0.033	50.745	0.000	0.000	0.000	0.000	0.000	0.000
308	A	538	HOH	0	0.023	-0.004	22.940	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	547	HOH	0	-0.033	-0.031	49.818	0.001	0.001	0.000	0.000	0.000	0.000
310	A	549	HOH	0	-0.026	-0.034	17.696	-0.032	-0.032	0.000	0.000	0.000	0.000
311	A	553	HOH	0	-0.029	-0.036	48.761	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	558	HOH	0	-0.012	-0.014	24.803	-0.014	-0.014	0.000	0.000	0.000	0.000
313	A	561	HOH	0	-0.004	-0.018	14.533	-0.039	-0.039	0.000	0.000	0.000	0.000
314	A	583	HOH	0	-0.034	-0.027	29.674	-0.004	-0.004	0.000	0.000	0.000	0.000
315	A	585	HOH	0	-0.056	-0.049	30.219	-0.005	-0.005	0.000	0.000	0.000	0.000
316	A	587	HOH	0	-0.023	-0.038	27.830	0.003	0.003	0.000	0.000	0.000	0.000
317	A	596	HOH	0	-0.035	-0.042	29.741	0.003	0.003	0.000	0.000	0.000	0.000
318	A	599	HOH	0	-0.010	-0.008	26.998	0.005	0.005	0.000	0.000	0.000	0.000
319	A	601	HOH	0	-0.038	-0.036	25.326	0.006	0.006	0.000	0.000	0.000	0.000
320	A	614	HOH	0	-0.011	-0.005	21.056	0.003	0.003	0.000	0.000	0.000	0.000
321	A	618	HOH	0	-0.006	-0.004	18.563	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	622	HOH	0	-0.023	-0.031	16.342	-0.004	-0.004	0.000	0.000	0.000	0.000
323	A	633	HOH	0	-0.039	-0.033	48.978	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	634	HOH	0	-0.016	-0.026	27.729	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	636	HOH	0	-0.011	-0.005	6.657	0.376	0.376	0.000	0.000	0.000	0.000
326	A	637	HOH	0	-0.026	-0.051	34.565	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	649	HOH	0	-0.004	-0.010	37.554	-0.003	-0.003	0.000	0.000	0.000	0.000
328	A	650	HOH	0	-0.001	-0.010	26.225	-0.010	-0.010	0.000	0.000	0.000	0.000
329	A	652	HOH	0	-0.059	-0.045	18.313	0.007	0.007	0.000	0.000	0.000	0.000
330	A	655	HOH	0	-0.043	-0.044	24.096	0.004	0.004	0.000	0.000	0.000	0.000
331	A	663	HOH	0	-0.014	-0.011	27.893	0.004	0.004	0.000	0.000	0.000	0.000
332	A	664	HOH	0	-0.021	-0.018	7.634	0.060	0.060	0.000	0.000	0.000	0.000
333	A	668	HOH	0	0.004	0.003	28.658	-0.008	-0.008	0.000	0.000	0.000	0.000
334	A	677	HOH	0	-0.007	-0.038	27.928	0.006	0.006	0.000	0.000	0.000	0.000
335	A	682	HOH	0	-0.022	-0.017	50.193	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	686	HOH	0	-0.012	-0.011	19.576	-0.019	-0.019	0.000	0.000	0.000	0.000
337	A	699	HOH	0	0.034	0.019	45.838	0.000	0.000	0.000	0.000	0.000	0.000
338	A	707	HOH	0	0.003	-0.009	48.848	0.001	0.001	0.000	0.000	0.000	0.000
339	A	725	HOH	0	-0.033	-0.023	19.014	-0.013	-0.013	0.000	0.000	0.000	0.000
340	A	727	HOH	0	0.013	0.001	37.128	0.001	0.001	0.000	0.000	0.000	0.000
341	A	796	HOH	0	0.006	0.007	20.494	-0.006	-0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #342(A:404:T5Y )