FMO DATABASE

FMODB ID: KRLQ3

Calculation Name: 5RF2-A-Xray108

Preferred Name:

Target Type:

Ligand Name: 1-azanylpropylideneazanium

ligand 3-letter code: HVB

PDB ID: 5RF2

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	333
LigandCharge	HVB=1
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4389798.043209
FMO2-HF: Nuclear repulsion	4266304.433602
FMO2-HF: Total energy	-123493.609607
FMO2-MP2: Total energy	-123841.263643

3D Structure

Snapshot

Ligand structure

HVB

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.
-201.602	-200.237	33.959	-15.095	-20.226	0.159

Interactive mode: IFIE and PIEDA for fragment #333(A:404:HVB )

Summations of interaction energy for fragment #333(A:404:HVB )

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.
-201.602	-200.237	33.959	-15.095	-20.226	-0.159

Interaction energy analysis for fragmet #333(A:404:HVB )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.840 / q_NPA : 0.900

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	-0.003	-0.002	42.309	0.147	0.147	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.056	-0.022	39.055	-0.081	-0.081	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.005	-0.006	33.353	-0.026	-0.026	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.951	0.962	31.441	9.134	9.134	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.892	0.953	26.162	10.955	10.955	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.019	0.005	28.442	-0.106	-0.106	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.018	0.020	24.087	-0.121	-0.121	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.013	-0.011	25.285	0.456	0.456	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.013	0.000	25.538	-0.346	-0.346	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.013	-0.024	22.151	-0.026	-0.026	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.038	0.036	23.242	-0.391	-0.391	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.867	0.930	24.693	10.260	10.260	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.052	0.034	18.953	-0.186	-0.186	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.829	-0.899	20.109	-13.478	-13.478	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.051	-0.011	20.568	-0.405	-0.405	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.054	-0.027	19.827	0.379	0.379	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.041	0.027	14.172	-0.543	-0.543	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.005	-0.002	14.527	0.789	0.789	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.019	-0.014	11.695	-1.704	-1.704	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.013	-0.016	9.645	1.616	1.616	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.013	0.000	8.789	-2.158	-2.158	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.034	-0.004	6.706	3.802	3.802	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.005	0.003	6.406	-4.899	-4.899	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.015	-0.020	6.086	0.922	0.922	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.014	0.017	2.449	-6.070	-4.811	2.740	-1.236	-2.761	-0.008
26	A	26	THR	0	0.021	0.010	4.775	5.217	5.308	0.000	-0.011	-0.080	0.000
27	A	27	LEU	0	-0.053	-0.022	3.956	-4.148	-3.953	0.001	-0.025	-0.170	0.000
28	A	28	ASN	0	-0.061	-0.035	7.126	4.943	4.943	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.023	0.008	10.015	-1.984	-1.984	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.000	-0.003	12.756	1.141	1.141	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.014	-0.013	15.986	-0.056	-0.056	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.014	-0.008	18.850	0.685	0.685	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.790	-0.887	21.684	-12.322	-12.322	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.858	-0.919	22.985	-12.924	-12.924	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.003	0.002	17.798	-0.389	-0.389	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.015	-0.011	13.912	0.147	0.147	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.013	0.015	14.056	-0.768	-0.768	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.020	-0.003	8.627	0.231	0.231	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.036	0.026	5.616	1.378	1.378	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.867	0.919	6.721	24.945	24.945	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.031	-0.021	1.928	-30.014	-32.444	11.760	-4.048	-5.282	-0.048
42	A	42	VAL	0	0.010	-0.001	2.099	-27.804	-28.799	5.309	-1.804	-2.509	-0.025
43	A	43	ILE	0	-0.036	-0.029	4.223	-0.678	-0.545	0.000	-0.027	-0.107	0.000
44	A	44	CYS	0	-0.074	-0.015	2.343	9.512	10.834	0.517	-0.803	-1.036	0.000
45	A	45	THR	0	0.023	0.002	1.796	-42.018	-42.447	10.898	-6.037	-4.432	-0.077
46	A	46	SER	0	0.006	-0.033	3.331	-6.014	-5.103	0.095	-0.244	-0.762	0.000
47	A	47	GLU	-1	-0.850	-0.907	4.320	-36.136	-35.985	0.003	-0.028	-0.126	0.000
48	A	48	ASP	-1	-0.792	-0.887	5.402	-37.586	-37.586	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.025	-0.008	2.270	-2.913	-1.986	2.630	-0.766	-2.791	-0.001
50	A	50	LEU	0	0.001	0.020	5.724	4.421	4.421	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.085	-0.058	8.777	4.215	4.215	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.008	0.032	7.264	1.713	1.713	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.010	-0.014	9.421	1.476	1.476	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.021	-0.036	5.890	-2.170	-2.170	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.847	-0.935	10.511	-19.261	-19.261	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.901	-0.939	13.624	-18.290	-18.290	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.066	-0.049	7.165	0.476	0.476	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.014	-0.002	10.670	-0.610	-0.610	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.001	0.017	11.947	0.992	0.992	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.866	0.940	12.611	19.237	19.237	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.854	0.950	7.561	33.930	33.930	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.019	0.008	13.216	1.675	1.675	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.050	0.032	14.879	-1.696	-1.696	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.052	0.043	16.011	-0.297	-0.297	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.037	-0.026	12.224	0.419	0.419	0.000	0.000	0.000	0.000
66	A	66	PHE	0	-0.005	-0.001	9.121	-2.602	-2.602	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.009	0.012	12.238	1.981	1.981	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.028	0.029	13.081	-1.810	-1.810	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.041	-0.021	15.471	1.233	1.233	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.075	0.037	16.736	-0.771	-0.771	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.031	0.014	19.137	0.915	0.915	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.034	-0.024	19.608	-0.803	-0.803	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.013	0.005	21.948	0.372	0.372	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.021	0.026	17.370	-1.377	-1.377	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.013	0.008	19.000	0.848	0.848	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.923	0.965	19.361	11.922	11.922	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.027	0.018	15.667	0.362	0.362	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.070	-0.048	19.022	0.333	0.333	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.010	-0.008	19.458	0.669	0.669	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.030	-0.018	13.780	-1.254	-1.254	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.016	0.008	15.741	0.891	0.891	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.010	0.020	12.132	-2.330	-2.330	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.028	0.028	14.292	1.542	1.542	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.021	-0.012	14.493	-0.636	-0.636	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.047	-0.014	9.877	-0.839	-0.839	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.011	0.012	9.601	-3.089	-3.089	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.032	-0.024	8.751	1.043	1.043	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.893	0.946	12.061	16.312	16.312	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.004	-0.011	11.893	0.535	0.535	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.862	0.947	16.028	13.110	13.110	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.006	-0.007	18.494	-0.328	-0.328	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.868	-0.938	21.079	-12.332	-12.332	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.040	-0.014	23.854	0.765	0.765	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.033	0.002	23.964	-0.570	-0.570	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.010	-0.016	22.136	0.716	0.716	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.005	0.003	24.695	0.336	0.336	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.868	0.933	24.300	12.940	12.940	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.020	0.023	24.615	-0.442	-0.442	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.055	-0.011	24.501	0.529	0.529	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.910	0.922	27.053	9.082	9.082	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.070	-0.058	22.888	-0.302	-0.302	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.952	0.972	25.287	10.576	10.576	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.014	0.015	19.616	-0.441	-0.441	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.004	-0.001	22.398	0.543	0.543	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.840	0.903	18.166	14.616	14.616	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.045	-0.019	20.855	0.686	0.686	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.052	0.016	23.211	-0.427	-0.427	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.022	0.008	23.726	-0.162	-0.162	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.009	-0.009	24.630	0.537	0.537	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.057	-0.023	25.084	0.414	0.414	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.019	-0.032	23.988	-0.552	-0.552	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.003	-0.004	17.621	0.028	0.028	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.004	0.013	21.911	0.111	0.111	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.022	0.011	15.375	-0.442	-0.442	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.002	0.012	17.374	0.636	0.636	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.049	0.045	14.022	-1.217	-1.217	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.044	-0.009	12.792	1.676	1.676	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.057	0.023	9.926	-2.258	-2.258	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.001	-0.001	10.419	-0.352	-0.352	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.038	0.015	12.080	1.368	1.368	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.074	-0.023	14.030	1.770	1.770	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.019	-0.013	15.494	-0.796	-0.796	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.086	-0.035	15.734	0.369	0.369	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.032	0.005	17.913	0.833	0.833	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.022	-0.011	18.604	-0.736	-0.736	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.005	0.002	14.759	0.578	0.578	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.012	0.014	21.162	-0.683	-0.683	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.031	-0.002	18.681	-0.406	-0.406	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.034	0.017	21.227	0.521	0.521	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.020	0.024	17.533	-0.752	-0.752	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.719	0.810	19.910	13.032	13.032	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.028	0.012	21.946	-0.324	-0.324	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.023	0.022	19.992	-0.314	-0.314	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.003	-0.025	18.483	-0.699	-0.699	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.034	-0.020	15.528	-1.071	-1.071	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.011	-0.007	14.646	0.950	0.950	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.887	0.941	15.535	12.071	12.071	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.018	0.004	14.729	0.698	0.698	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.027	-0.022	14.522	0.499	0.499	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.030	-0.023	9.449	0.194	0.194	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.066	0.051	9.589	-0.406	-0.406	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.036	0.012	5.012	-4.954	-4.881	0.000	-0.003	-0.070	0.000
143	A	143	GLY	0	0.034	0.012	5.314	2.999	2.999	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.018	-0.014	6.774	1.405	1.405	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.042	0.014	4.865	-0.325	-0.325	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.069	0.023	6.827	0.219	0.219	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.031	-0.014	9.765	2.800	2.800	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.025	-0.022	12.246	-0.594	-0.594	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.024	-0.020	15.248	0.614	0.614	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.028	-0.036	18.203	0.119	0.119	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.003	-0.013	21.690	0.555	0.555	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.053	-0.019	25.428	-0.241	-0.241	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.933	-0.954	28.090	-9.201	-9.201	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.057	0.028	31.587	0.038	0.038	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.864	-0.918	31.416	-9.487	-9.487	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.016	-0.003	28.446	-0.250	-0.250	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.002	0.000	23.052	0.060	0.060	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.017	-0.003	24.931	-0.013	-0.013	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.055	0.010	19.192	-0.183	-0.183	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.004	0.023	20.028	0.248	0.248	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.010	0.018	12.001	0.088	0.088	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.028	0.041	10.692	-0.379	-0.379	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.036	0.014	8.003	0.669	0.669	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.014	-0.002	7.010	-6.045	-6.045	0.000	0.000	0.000	0.000
165	A	165	MET	0	0.008	0.006	5.433	-8.996	-8.996	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.862	-0.911	6.436	-21.548	-21.548	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.030	-0.010	8.055	-1.277	-1.277	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.016	-0.001	10.849	0.346	0.346	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.030	-0.020	12.180	0.382	0.382	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.015	0.016	12.117	0.988	0.988	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.030	0.002	13.134	0.425	0.425	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.032	-0.032	9.913	-0.795	-0.795	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.055	0.023	10.651	1.629	1.629	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.019	0.000	10.181	-2.972	-2.972	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.039	-0.009	11.634	0.648	0.648	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.716	-0.841	14.056	-16.350	-16.350	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.023	-0.024	15.263	-1.376	-1.376	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.969	-0.972	16.901	-13.951	-13.951	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.004	0.003	13.541	-0.175	-0.175	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.009	-0.014	13.799	-1.143	-1.143	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.053	0.016	8.742	-0.273	-0.273	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.048	-0.017	14.841	1.891	1.891	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.037	0.007	16.011	-0.756	-0.756	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.041	-0.018	17.478	-0.248	-0.248	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.036	-0.004	12.092	-0.366	-0.366	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.037	0.023	11.056	0.249	0.249	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.718	-0.790	6.497	-32.534	-32.534	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.879	0.946	7.256	20.525	20.525	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.012	-0.008	5.260	-1.780	-1.780	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.007	-0.018	7.661	1.896	1.896	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.001	-0.001	11.464	-0.271	-0.271	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.007	0.008	9.945	1.639	1.639	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.010	0.011	14.411	-0.332	-0.332	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.022	0.018	16.926	0.019	0.019	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.017	0.008	18.379	0.484	0.484	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.004	-0.015	21.812	-0.378	-0.378	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.821	-0.885	21.931	-12.812	-12.812	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.013	-0.033	23.855	0.128	0.128	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.015	-0.010	26.478	-0.333	-0.333	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.024	-0.002	25.214	0.278	0.278	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.003	-0.036	29.613	0.108	0.108	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.019	0.007	32.240	0.191	0.191	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.009	-0.019	28.268	0.419	0.419	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.001	0.023	31.937	0.134	0.134	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.008	-0.006	33.874	0.206	0.206	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.026	0.020	34.374	0.205	0.205	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.012	0.005	33.494	0.181	0.181	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.007	0.000	35.599	0.154	0.154	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.013	-0.033	38.862	0.155	0.155	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.030	0.018	37.010	0.163	0.163	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.010	-0.005	38.849	0.123	0.123	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.021	0.018	40.313	0.177	0.177	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.005	0.003	41.081	0.185	0.185	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.051	-0.039	39.956	0.155	0.155	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.021	-0.001	42.906	0.039	0.039	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.835	-0.898	40.893	-7.312	-7.312	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.856	0.895	43.500	6.487	6.487	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.037	-0.020	40.901	0.159	0.159	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.010	0.001	41.839	0.096	0.096	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.012	0.006	44.848	-0.024	-0.024	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.009	0.009	46.692	0.178	0.178	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.923	0.953	49.446	5.566	5.566	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.047	-0.017	48.721	0.142	0.142	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.063	0.001	48.691	-0.090	-0.090	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.041	-0.046	44.576	-0.021	-0.021	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.022	0.014	47.011	0.033	0.033	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.075	0.033	41.258	-0.081	-0.081	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.001	0.001	42.643	-0.230	-0.230	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.825	-0.880	43.672	-6.735	-6.735	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.034	0.017	37.660	-0.095	-0.095	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.030	0.003	38.702	-0.301	-0.301	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.026	0.005	39.007	-0.175	-0.175	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.001	-0.004	39.667	-0.124	-0.124	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.024	0.002	35.849	-0.155	-0.155	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.019	0.011	35.193	-0.325	-0.325	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.890	0.962	35.068	7.437	7.437	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.032	-0.029	34.896	0.021	0.021	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.042	-0.007	29.712	-0.358	-0.358	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.017	0.001	30.375	-0.288	-0.288	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.859	-0.892	29.198	-10.239	-10.239	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.001	0.008	32.015	0.288	0.288	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.026	-0.012	34.742	-0.184	-0.184	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.031	0.000	36.133	0.229	0.229	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.012	-0.029	38.701	0.054	0.054	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.854	-0.919	37.105	-8.060	-8.060	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.012	-0.005	33.079	0.135	0.135	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.018	-0.005	37.690	0.018	0.018	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.836	-0.912	41.045	-7.139	-7.139	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.067	-0.031	35.025	0.026	0.026	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.028	-0.013	37.184	-0.032	-0.032	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.033	0.030	40.265	0.144	0.144	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.018	-0.023	41.514	0.160	0.160	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.015	0.012	38.012	0.088	0.088	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.043	-0.024	42.738	0.158	0.158	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.028	-0.019	45.438	0.155	0.155	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.041	-0.014	43.015	0.111	0.111	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.040	-0.043	44.376	0.113	0.113	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.008	0.016	47.447	0.118	0.118	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.019	0.004	46.033	0.095	0.095	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.072	0.070	46.470	-0.170	-0.170	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.057	0.020	41.723	-0.060	-0.060	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.011	-0.013	43.746	-0.123	-0.123	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.804	-0.890	45.797	-6.267	-6.267	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.022	0.012	41.291	-0.024	-0.024	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.072	-0.044	41.394	-0.178	-0.178	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.019	0.023	42.459	-0.078	-0.078	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.012	-0.012	43.458	0.058	0.058	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.003	0.004	36.495	-0.052	-0.052	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.854	0.931	40.184	6.607	6.607	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.850	-0.943	42.024	-6.655	-6.655	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.003	0.009	39.211	0.001	0.001	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.066	-0.020	35.585	-0.106	-0.106	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.094	-0.042	38.988	-0.069	-0.069	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.087	-0.052	42.040	0.147	0.147	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.020	0.023	39.144	0.020	0.020	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.024	-0.016	36.362	0.224	0.224	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.044	-0.011	40.239	0.182	0.182	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.027	0.017	39.952	0.130	0.130	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.871	0.958	40.966	6.892	6.892	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.003	-0.010	37.011	-0.119	-0.119	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.008	0.012	37.380	0.240	0.240	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.023	-0.010	36.182	-0.255	-0.255	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.031	-0.007	35.313	-0.229	-0.229	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.020	-0.015	31.341	-0.183	-0.183	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.033	0.002	33.448	0.292	0.292	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.053	-0.010	28.358	0.108	0.108	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.008	-0.023	32.912	0.061	0.061	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.787	-0.859	28.959	-10.561	-10.561	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.716	-0.808	26.932	-10.794	-10.794	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.785	-0.882	22.890	-13.127	-13.127	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.043	-0.018	27.089	-0.188	-0.188	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.043	0.027	28.677	0.339	0.339	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.046	-0.004	31.312	0.141	0.141	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.012	0.010	32.537	0.187	0.187	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.729	-0.803	29.248	-10.447	-10.447	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.012	0.001	32.594	0.101	0.101	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.049	0.025	35.635	0.184	0.184	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.896	0.968	30.305	10.093	10.093	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.001	-0.022	32.288	0.284	0.284	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.081	-0.040	35.972	0.154	0.154	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.075	-0.055	39.140	0.199	0.199	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.023	0.002	37.937	0.142	0.142	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.060	-0.038	35.746	0.051	0.051	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.931	-0.957	34.414	-9.033	-9.033	0.000	0.000	0.000	0.000
305	A	528	HOH	0	-0.009	-0.030	15.427	-0.180	-0.180	0.000	0.000	0.000	0.000
306	A	532	HOH	0	-0.048	-0.036	49.510	0.034	0.034	0.000	0.000	0.000	0.000
307	A	545	HOH	0	-0.057	-0.053	24.755	0.093	0.093	0.000	0.000	0.000	0.000
308	A	564	HOH	0	-0.022	-0.035	27.710	-0.041	-0.041	0.000	0.000	0.000	0.000
309	A	568	HOH	0	-0.029	-0.037	19.753	-0.320	-0.320	0.000	0.000	0.000	0.000
310	A	577	HOH	0	-0.007	-0.024	19.459	-0.228	-0.228	0.000	0.000	0.000	0.000
311	A	579	HOH	0	-0.027	-0.036	17.458	-0.199	-0.199	0.000	0.000	0.000	0.000
312	A	586	HOH	0	-0.005	-0.005	18.238	0.336	0.336	0.000	0.000	0.000	0.000
313	A	594	HOH	0	-0.008	-0.012	19.131	0.266	0.266	0.000	0.000	0.000	0.000
314	A	616	HOH	0	-0.013	-0.007	17.182	0.473	0.473	0.000	0.000	0.000	0.000
315	A	617	HOH	0	-0.014	-0.024	14.592	-0.559	-0.559	0.000	0.000	0.000	0.000
316	A	623	HOH	0	-0.019	-0.015	23.046	0.128	0.128	0.000	0.000	0.000	0.000
317	A	626	HOH	0	-0.026	-0.050	31.321	-0.121	-0.121	0.000	0.000	0.000	0.000
318	A	627	HOH	0	-0.009	-0.010	28.548	0.176	0.176	0.000	0.000	0.000	0.000
319	A	635	HOH	0	-0.014	-0.016	18.302	-0.007	-0.007	0.000	0.000	0.000	0.000
320	A	638	HOH	0	-0.040	-0.042	6.558	-2.180	-2.180	0.000	0.000	0.000	0.000
321	A	641	HOH	0	-0.038	-0.040	20.183	-0.284	-0.284	0.000	0.000	0.000	0.000
322	A	642	HOH	0	-0.022	-0.027	13.270	0.282	0.282	0.000	0.000	0.000	0.000
323	A	659	HOH	0	-0.024	-0.025	12.669	0.739	0.739	0.000	0.000	0.000	0.000
324	A	660	HOH	0	-0.004	-0.043	10.836	0.606	0.606	0.000	0.000	0.000	0.000
325	A	666	HOH	0	-0.011	-0.011	30.691	0.067	0.067	0.000	0.000	0.000	0.000
326	A	674	HOH	0	-0.037	-0.033	42.574	0.036	0.036	0.000	0.000	0.000	0.000
327	A	696	HOH	0	0.004	-0.008	46.075	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	720	HOH	0	0.014	-0.002	47.195	-0.039	-0.039	0.000	0.000	0.000	0.000
329	A	722	HOH	0	0.016	-0.012	3.417	3.275	3.432	0.006	-0.063	-0.100	0.000
330	A	725	HOH	0	-0.007	-0.012	30.654	0.111	0.111	0.000	0.000	0.000	0.000
331	A	729	HOH	0	0.003	-0.004	33.535	-0.058	-0.058	0.000	0.000	0.000	0.000
332	A	827	HOH	0	0.033	0.027	46.558	0.020	0.020	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #333(A:404:HVB )