FMO DATABASE

FMODB ID: 596QZ

Calculation Name: 5RE8-A-Xray170

Preferred Name:

Target Type:

Ligand Name: 1-(3-fluorophenyl)-n-[(furan-2-yl)methyl]methanamine

ligand 3-letter code: T0V

PDB ID: 5RE8

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	348
LigandCharge	T0V=1
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4494670.475954
FMO2-HF: Nuclear repulsion	4369575.176822
FMO2-HF: Total energy	-125095.299132
FMO2-MP2: Total energy	-125447.40186

3D Structure

Snapshot

Ligand structure

T0V

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.
-158.305	-140.388	27.723	-16.105	-29.534	0.110

Interactive mode: IFIE and PIEDA for fragment #348(A:404:T0V )

Summations of interaction energy for fragment #348(A:404:T0V )

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.
-158.305	-140.388	27.723	-16.105	-29.534	-0.11

Interaction energy analysis for fragmet #348(A:404:T0V )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.890 / q_NPA : 0.955

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	0.015	0.008	28.142	0.180	0.180	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.059	-0.019	28.207	-0.195	-0.195	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.021	-0.004	25.735	-0.205	-0.205	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.938	0.953	23.755	10.537	10.537	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.936	0.982	23.020	10.627	10.627	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.029	-0.008	18.251	-0.154	-0.154	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.027	0.019	16.175	0.040	0.040	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.006	-0.015	11.969	-0.097	-0.097	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.024	0.004	9.828	0.026	0.026	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.014	-0.034	10.116	-0.697	-0.697	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.027	0.034	7.409	-1.274	-1.274	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.926	0.955	3.027	35.267	35.882	0.054	-0.119	-0.550	0.000
13	A	13	VAL	0	0.039	0.033	5.068	-3.483	-3.457	0.000	-0.002	-0.024	0.000
14	A	14	GLU	-1	-0.765	-0.855	8.181	-21.648	-21.648	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.093	-0.040	5.229	0.882	0.882	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.033	-0.020	6.314	-4.390	-4.390	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.048	0.021	8.816	1.352	1.352	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.022	-0.014	11.943	-0.384	-0.384	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.000	-0.001	14.477	1.331	1.331	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.007	-0.010	16.384	-0.481	-0.481	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.030	0.014	18.909	0.632	0.632	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.013	0.015	21.757	-0.058	-0.058	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.022	-0.006	24.168	0.356	0.356	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.025	-0.025	27.116	-0.245	-0.245	0.000	0.000	0.000	0.000
25	A	25	THR	0	0.009	0.031	25.650	0.152	0.152	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.003	-0.014	22.480	-0.212	-0.212	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.069	-0.035	20.577	0.385	0.385	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.040	-0.018	16.939	-0.854	-0.854	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.039	0.013	15.495	0.702	0.702	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.005	-0.007	10.974	-0.794	-0.794	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.022	-0.018	6.666	-0.172	-0.172	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.011	-0.007	6.101	-4.259	-4.259	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.791	-0.874	2.536	-50.182	-47.541	0.906	-1.388	-2.158	-0.018
34	A	34	ASP	-1	-0.880	-0.930	3.875	-26.068	-25.907	0.000	0.019	-0.181	0.000
35	A	35	VAL	0	-0.002	0.004	6.325	3.617	3.617	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.011	-0.014	9.114	-2.050	-2.050	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.017	-0.009	9.642	2.606	2.606	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.010	-0.001	14.417	-0.465	-0.465	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.045	0.037	17.895	0.295	0.295	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.838	0.885	21.570	11.191	11.191	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.056	-0.033	23.077	0.284	0.284	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.007	0.001	21.153	0.320	0.320	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.068	-0.047	23.862	0.193	0.193	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.095	-0.036	26.131	0.361	0.361	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.029	0.009	29.453	-0.143	-0.143	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.005	-0.023	32.316	0.010	0.010	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.870	-0.951	33.987	-8.574	-8.574	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.801	-0.872	32.332	-9.086	-9.086	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.019	-0.002	30.035	-0.037	-0.037	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.001	0.022	33.551	0.033	0.033	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.094	-0.050	36.275	0.028	0.028	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.026	0.054	31.270	0.122	0.122	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.028	0.012	32.498	-0.215	-0.215	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.046	-0.033	27.009	-0.113	-0.113	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.878	-0.945	27.142	-10.824	-10.824	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.911	-0.960	29.086	-8.719	-8.719	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.063	-0.047	29.256	0.037	0.037	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.012	-0.010	22.995	-0.219	-0.219	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.007	0.020	26.562	-0.100	-0.100	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.861	0.936	28.690	8.771	8.771	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.858	0.941	24.263	10.673	10.673	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.030	-0.001	23.705	0.058	0.058	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.034	0.019	18.629	-0.194	-0.194	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.019	0.013	19.627	-0.651	-0.651	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.011	0.005	21.693	0.182	0.182	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.007	0.010	18.763	0.154	0.154	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.021	-0.009	19.019	-0.367	-0.367	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.029	0.023	13.144	-0.083	-0.083	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.034	-0.013	15.562	0.069	0.069	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.089	0.045	11.494	-0.391	-0.391	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.008	0.006	13.477	-0.194	-0.194	0.000	0.000	0.000	0.000
72	A	72	ASN	0	0.001	-0.006	14.229	0.350	0.350	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.029	-0.005	12.361	0.989	0.989	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.037	-0.028	14.523	-0.494	-0.494	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.027	0.017	9.670	-0.392	-0.392	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.922	0.972	12.743	16.208	16.208	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.016	0.013	13.191	-0.958	-0.958	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.071	-0.053	11.626	1.155	1.155	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.012	-0.018	15.524	0.473	0.473	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.017	-0.004	15.600	-0.508	-0.508	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.026	0.000	16.917	0.500	0.500	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.040	0.050	18.704	-0.531	-0.531	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.039	0.028	17.250	-0.548	-0.548	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.065	-0.043	20.685	0.187	0.187	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.007	-0.004	23.226	0.343	0.343	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.010	0.004	17.453	-0.061	-0.061	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.013	-0.008	18.551	0.404	0.404	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.881	0.943	13.859	16.026	16.026	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.001	-0.019	13.947	0.884	0.884	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.933	0.981	9.887	18.363	18.363	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.000	0.000	8.374	1.528	1.528	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.889	-0.960	9.524	-20.247	-20.247	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.033	-0.004	5.651	-0.276	-0.276	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.019	-0.014	2.058	-1.180	-1.284	3.182	-1.234	-1.843	0.008
95	A	95	ASN	0	0.007	-0.003	3.396	-2.874	-1.566	0.150	-0.480	-0.977	0.001
96	A	96	PRO	0	0.018	0.010	2.261	-15.023	-12.464	4.269	-2.341	-4.487	-0.007
97	A	97	LYS	1	0.889	0.957	2.142	-2.926	1.870	6.820	-4.393	-7.223	-0.050
98	A	98	THR	0	0.018	0.034	2.552	4.175	6.996	5.407	-2.125	-6.103	0.001
99	A	99	PRO	0	-0.051	-0.010	1.993	-36.717	-34.157	6.895	-4.035	-5.419	-0.045
100	A	100	LYS	1	0.954	0.970	3.691	34.408	34.576	0.014	0.171	-0.354	0.000
101	A	101	TYR	0	-0.038	-0.041	4.891	4.105	4.105	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.968	0.971	9.195	21.274	21.274	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.011	0.023	11.056	-0.594	-0.594	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.007	-0.006	14.473	0.553	0.553	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.834	0.886	18.017	12.264	12.264	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.033	-0.011	19.985	0.234	0.234	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.042	0.008	22.699	0.601	0.601	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.029	0.008	25.722	-0.266	-0.266	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.021	0.000	27.638	0.132	0.132	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.005	0.055	22.215	-0.629	-0.629	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.030	-0.043	21.570	0.010	0.010	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.002	-0.007	17.312	-0.621	-0.621	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.016	0.005	14.709	0.538	0.538	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.003	0.013	15.968	-0.834	-0.834	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.001	0.018	11.714	0.220	0.220	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.043	0.035	15.577	-0.241	-0.241	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.040	0.010	15.282	-0.693	-0.693	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.023	-0.013	17.945	0.773	0.773	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.003	0.002	19.503	-0.052	-0.052	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.026	0.001	16.115	-0.301	-0.301	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.060	-0.020	14.429	-1.291	-1.291	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.009	-0.024	12.086	0.860	0.860	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.060	-0.033	15.369	0.612	0.612	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.011	0.000	17.868	0.526	0.526	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.021	-0.016	14.682	-0.611	-0.611	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.013	-0.001	17.412	0.667	0.667	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.024	0.029	18.512	-1.160	-1.160	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.020	0.007	20.566	0.592	0.592	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.021	0.006	22.299	-0.319	-0.319	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.022	0.029	23.870	0.282	0.282	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.740	0.858	25.761	9.965	9.965	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.034	0.006	29.511	-0.211	-0.211	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.042	0.013	32.036	-0.213	-0.213	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.019	-0.031	28.072	-0.013	-0.013	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.030	-0.017	28.961	-0.187	-0.187	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.008	-0.003	22.920	-0.190	-0.190	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.911	0.960	26.973	9.504	9.504	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.051	0.025	24.836	-0.221	-0.221	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.049	-0.035	24.379	0.465	0.465	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.010	-0.025	20.903	-0.715	-0.715	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.055	0.042	25.438	0.455	0.455	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.065	0.011	26.045	-0.494	-0.494	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.040	0.017	24.684	-0.038	-0.038	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.028	-0.007	21.745	-0.701	-0.701	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.029	-0.004	21.343	-0.471	-0.471	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.042	0.003	19.532	-0.278	-0.278	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.036	-0.021	17.213	-1.259	-1.259	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.022	-0.015	13.045	0.499	0.499	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.015	-0.021	15.850	0.183	0.183	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.035	-0.041	11.139	-0.980	-0.980	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.002	-0.010	13.741	1.398	1.398	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.042	-0.017	8.319	-1.815	-1.815	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.928	-0.950	11.409	-17.181	-17.181	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.060	0.028	10.760	-1.713	-1.713	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.902	-0.965	6.212	-31.041	-31.041	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.108	-0.047	6.241	-5.049	-5.049	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.007	-0.010	6.553	2.432	2.432	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.009	0.000	9.258	-0.547	-0.547	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.043	0.008	9.008	1.040	1.040	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.029	0.023	14.146	0.389	0.389	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.033	0.022	17.321	1.009	1.009	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.015	0.039	16.029	-0.946	-0.946	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.049	0.029	19.750	0.566	0.566	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.033	-0.017	21.513	0.176	0.176	0.000	0.000	0.000	0.000
165	A	165	MET	0	0.043	0.043	25.395	0.158	0.158	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.886	-0.935	28.348	-10.127	-10.127	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.045	-0.024	30.676	0.244	0.244	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.005	-0.007	33.877	0.038	0.038	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.032	-0.016	35.770	0.080	0.080	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.019	0.013	33.179	0.054	0.054	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.029	0.004	30.708	-0.195	-0.195	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.046	-0.014	26.303	-0.207	-0.207	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.043	0.009	27.603	0.093	0.093	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.022	-0.001	24.113	-0.190	-0.190	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.031	-0.005	20.378	0.436	0.436	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.727	-0.846	19.498	-14.579	-14.579	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.010	-0.029	14.132	0.172	0.172	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.973	-0.969	16.007	-16.046	-16.046	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.001	0.007	18.360	0.673	0.673	0.000	0.000	0.000	0.000
180	A	180	ASN	0	0.009	-0.001	20.971	1.144	1.144	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.035	-0.004	23.591	-0.464	-0.464	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.073	-0.030	21.058	0.236	0.236	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.059	0.017	27.174	0.198	0.198	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.035	-0.013	30.476	-0.147	-0.147	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.001	0.015	30.217	0.236	0.236	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.035	0.042	30.202	-0.238	-0.238	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.706	-0.822	26.793	-10.973	-10.973	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.878	0.922	29.615	8.297	8.297	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.006	0.005	33.175	-0.120	-0.120	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.016	-0.019	35.599	0.372	0.372	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.007	-0.009	37.288	-0.185	-0.185	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.014	0.014	33.261	-0.091	-0.091	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.008	-0.001	37.156	-0.086	-0.086	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.032	0.018	34.873	-0.089	-0.089	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.017	0.009	36.354	0.249	0.249	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.002	-0.018	37.313	-0.086	-0.086	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.843	-0.919	33.323	-9.372	-9.372	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.048	-0.071	35.819	0.065	0.065	0.000	0.000	0.000	0.000
199	A	199	THR	0	0.003	-0.003	34.285	-0.280	-0.280	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.025	0.003	28.560	0.128	0.128	0.000	0.000	0.000	0.000
201	A	201	THR	0	-0.001	-0.047	32.360	-0.127	-0.127	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.003	-0.002	30.085	0.047	0.047	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.003	-0.012	26.883	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.010	0.018	30.115	-0.015	-0.015	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.000	0.000	33.104	0.084	0.084	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.021	0.016	28.681	0.071	0.071	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.014	0.009	29.357	0.068	0.068	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.002	-0.003	30.996	0.122	0.122	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.014	-0.038	32.017	0.111	0.111	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.023	0.007	29.075	0.068	0.068	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.004	0.012	30.769	0.034	0.034	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.003	0.004	33.821	0.138	0.138	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.060	-0.032	30.200	0.146	0.146	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.076	-0.057	29.275	-0.036	-0.036	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.022	-0.005	33.277	0.094	0.094	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.811	-0.888	36.104	-7.666	-7.666	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.915	0.943	37.134	7.570	7.570	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.046	-0.023	40.512	0.215	0.215	0.000	0.000	0.000	0.000
219	A	219	PHE	0	-0.004	-0.002	37.185	0.167	0.167	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.003	0.016	39.752	0.005	0.005	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.009	0.016	43.359	0.142	0.142	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.915	0.946	46.597	5.805	5.805	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.038	-0.014	47.820	0.136	0.136	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.066	0.006	45.311	-0.153	-0.153	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.029	-0.022	44.446	0.107	0.107	0.000	0.000	0.000	0.000
226	A	226	THR	0	-0.009	0.022	45.789	-0.036	-0.036	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.100	0.040	39.575	0.007	0.007	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.008	-0.017	43.570	-0.171	-0.171	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.834	-0.884	46.524	-6.269	-6.269	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.017	0.005	39.750	0.004	0.004	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.040	-0.001	41.006	-0.125	-0.125	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.046	-0.006	43.756	-0.013	-0.013	0.000	0.000	0.000	0.000
233	A	233	VAL	0	0.010	0.005	44.867	0.024	0.024	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.005	-0.009	40.701	-0.018	-0.018	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.023	0.014	42.558	-0.088	-0.088	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.893	0.964	43.995	6.219	6.219	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.029	-0.025	42.477	0.136	0.136	0.000	0.000	0.000	0.000
238	A	238	ASN	0	0.000	0.011	39.885	-0.081	-0.081	0.000	0.000	0.000	0.000
239	A	239	TYR	0	-0.008	-0.005	37.210	-0.233	-0.233	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.864	-0.872	33.867	-8.479	-8.479	0.000	0.000	0.000	0.000
241	A	241	PRO	0	0.012	0.027	37.110	0.099	0.099	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.030	-0.018	35.259	-0.266	-0.266	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.039	0.006	35.055	0.205	0.205	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.014	-0.015	36.746	0.116	0.116	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.830	-0.901	32.400	-9.269	-9.269	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.019	-0.013	31.393	-0.015	-0.015	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.012	-0.007	33.017	-0.123	-0.123	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.846	-0.926	33.025	-8.730	-8.730	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.060	-0.032	28.039	-0.165	-0.165	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.021	-0.006	29.679	-0.222	-0.222	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.025	0.023	32.083	0.121	0.121	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.022	-0.021	28.736	0.195	0.195	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.028	0.027	28.582	0.072	0.072	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.039	-0.001	31.992	0.250	0.250	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.022	-0.018	33.783	0.209	0.209	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.045	-0.017	30.032	0.009	0.009	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.058	-0.058	33.938	0.198	0.198	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.012	0.022	36.428	0.215	0.215	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.008	0.007	38.063	0.227	0.227	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.053	0.037	38.440	-0.239	-0.239	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.064	0.023	36.068	0.033	0.033	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.014	-0.018	38.656	0.003	0.003	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.784	-0.869	42.052	-6.708	-6.708	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.013	0.025	36.225	0.156	0.156	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.068	-0.036	39.372	-0.033	-0.033	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.019	0.021	41.019	0.067	0.067	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.014	-0.008	41.474	0.115	0.115	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.000	0.008	37.568	0.067	0.067	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.892	0.932	41.183	6.352	6.352	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.907	-0.966	44.340	-6.092	-6.092	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.035	-0.007	40.009	0.078	0.078	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.062	-0.023	40.416	0.037	0.037	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.101	-0.049	44.101	0.068	0.068	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.031	-0.015	47.241	0.204	0.204	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.005	0.014	44.595	0.066	0.066	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.022	-0.014	38.887	0.079	0.079	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.055	-0.032	44.055	0.006	0.006	0.000	0.000	0.000	0.000
278	A	278	GLY	0	-0.005	-0.003	45.033	0.082	0.082	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.897	0.970	43.013	6.418	6.418	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.030	-0.025	37.838	-0.108	-0.108	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.006	0.000	35.140	0.137	0.137	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.001	-0.009	30.663	-0.189	-0.189	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.039	-0.009	32.672	-0.208	-0.208	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.023	-0.008	33.215	0.073	0.073	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.022	-0.002	35.217	0.171	0.171	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.047	-0.013	33.938	0.234	0.234	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.003	-0.013	35.650	-0.121	-0.121	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.722	-0.775	29.985	-9.523	-9.523	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.753	-0.849	30.576	-9.524	-9.524	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.827	-0.909	25.494	-11.075	-11.075	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.031	-0.010	24.044	-0.500	-0.500	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.036	0.033	22.697	0.435	0.435	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.041	-0.003	25.526	-0.053	-0.053	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.018	0.010	21.671	-0.024	-0.024	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.767	-0.822	20.771	-13.362	-13.362	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.007	0.001	22.368	-0.121	-0.121	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.033	0.015	23.552	0.054	0.054	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.931	0.968	16.607	14.764	14.764	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.021	-0.004	21.129	0.186	0.186	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.076	-0.042	22.183	0.170	0.170	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.085	-0.028	22.742	0.178	0.178	0.000	0.000	0.000	0.000
302	A	302	GLY	0	0.000	0.010	20.728	0.026	0.026	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.068	-0.040	15.843	-0.302	-0.302	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.945	-0.963	12.196	-18.915	-18.915	0.000	0.000	0.000	0.000
305	A	501	HOH	0	-0.076	-0.118	29.001	-0.084	-0.084	0.000	0.000	0.000	0.000
306	A	502	HOH	0	-0.052	-0.079	20.413	0.154	0.154	0.000	0.000	0.000	0.000
307	A	511	HOH	0	-0.015	-0.025	46.660	-0.032	-0.032	0.000	0.000	0.000	0.000
308	A	513	HOH	0	-0.010	-0.026	16.218	0.114	0.114	0.000	0.000	0.000	0.000
309	A	517	HOH	0	-0.061	-0.062	30.357	0.052	0.052	0.000	0.000	0.000	0.000
310	A	533	HOH	0	-0.021	-0.032	22.280	-0.155	-0.155	0.000	0.000	0.000	0.000
311	A	545	HOH	0	0.014	0.036	23.106	-0.030	-0.030	0.000	0.000	0.000	0.000
312	A	549	HOH	0	-0.006	-0.023	14.339	-0.041	-0.041	0.000	0.000	0.000	0.000
313	A	550	HOH	0	-0.024	-0.047	29.246	-0.136	-0.136	0.000	0.000	0.000	0.000
314	A	553	HOH	0	-0.053	-0.039	11.475	0.303	0.303	0.000	0.000	0.000	0.000
315	A	556	HOH	0	-0.013	-0.023	7.211	1.446	1.446	0.000	0.000	0.000	0.000
316	A	558	HOH	0	-0.038	-0.045	24.962	-0.052	-0.052	0.000	0.000	0.000	0.000
317	A	561	HOH	0	-0.059	-0.056	3.588	0.146	0.512	0.026	-0.178	-0.215	0.000
318	A	565	HOH	0	0.036	0.040	18.344	-0.105	-0.105	0.000	0.000	0.000	0.000
319	A	570	HOH	0	-0.005	-0.009	19.460	0.056	0.056	0.000	0.000	0.000	0.000
320	A	573	HOH	0	-0.026	-0.032	15.135	-0.357	-0.357	0.000	0.000	0.000	0.000
321	A	578	HOH	0	0.016	-0.001	29.250	-0.113	-0.113	0.000	0.000	0.000	0.000
322	A	580	HOH	0	-0.051	-0.046	43.988	0.065	0.065	0.000	0.000	0.000	0.000
323	A	583	HOH	0	-0.037	-0.037	26.308	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	591	HOH	0	0.002	0.009	16.763	0.047	0.047	0.000	0.000	0.000	0.000
325	A	592	HOH	0	-0.034	-0.029	21.190	-0.102	-0.102	0.000	0.000	0.000	0.000
326	A	593	HOH	0	-0.070	-0.061	46.043	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	595	HOH	0	0.021	0.014	17.856	-0.270	-0.270	0.000	0.000	0.000	0.000
328	A	599	HOH	0	0.037	0.029	46.094	-0.019	-0.019	0.000	0.000	0.000	0.000
329	A	614	HOH	0	0.007	0.012	26.703	-0.182	-0.182	0.000	0.000	0.000	0.000
330	A	626	HOH	0	-0.002	0.010	21.832	0.014	0.014	0.000	0.000	0.000	0.000
331	A	627	HOH	0	-0.013	-0.014	27.722	-0.133	-0.133	0.000	0.000	0.000	0.000
332	A	654	HOH	0	-0.001	-0.006	7.002	0.197	0.197	0.000	0.000	0.000	0.000
333	A	657	HOH	0	-0.005	-0.019	20.799	0.193	0.193	0.000	0.000	0.000	0.000
334	A	660	HOH	0	0.025	0.018	41.579	0.017	0.017	0.000	0.000	0.000	0.000
335	A	662	HOH	0	-0.017	-0.015	26.499	0.070	0.070	0.000	0.000	0.000	0.000
336	A	667	HOH	0	0.012	0.026	35.456	0.096	0.096	0.000	0.000	0.000	0.000
337	A	692	HOH	0	0.037	0.019	41.196	-0.037	-0.037	0.000	0.000	0.000	0.000
338	A	696	HOH	0	0.029	0.014	30.570	-0.090	-0.090	0.000	0.000	0.000	0.000
339	A	704	HOH	0	0.052	0.041	33.861	-0.076	-0.076	0.000	0.000	0.000	0.000
340	A	725	HOH	0	0.021	0.009	27.724	-0.007	-0.007	0.000	0.000	0.000	0.000
341	A	737	HOH	0	0.001	0.000	39.540	0.058	0.058	0.000	0.000	0.000	0.000
342	A	738	HOH	0	-0.016	-0.005	7.003	0.069	0.069	0.000	0.000	0.000	0.000
343	A	754	HOH	0	-0.008	-0.004	21.367	0.011	0.011	0.000	0.000	0.000	0.000
344	A	773	HOH	0	0.005	0.001	34.796	0.050	0.050	0.000	0.000	0.000	0.000
345	A	777	HOH	0	-0.011	-0.004	35.208	0.016	0.016	0.000	0.000	0.000	0.000
346	A	786	HOH	0	-0.027	-0.028	32.463	-0.116	-0.116	0.000	0.000	0.000	0.000
347	A	822	HOH	0	-0.021	-0.037	37.453	0.064	0.064	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #348(A:404:T0V )