FMO DATABASE

FMODB ID: Q8G5Y

Calculation Name: 5RF3-A-Xray108

Preferred Name:

Target Type:

Ligand Name: pyrimidin-5-amine

ligand 3-letter code: T5V

PDB ID: 5RF3

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	335
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4415259.957604
FMO2-HF: Nuclear repulsion	4291524.230426
FMO2-HF: Total energy	-123735.727178
FMO2-MP2: Total energy	-124084.108491

3D Structure

Snapshot

Ligand structure

T5V

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.
-71.181	-64.569	38.455	-16.144	-28.925	0.028

Interactive mode: IFIE and PIEDA for fragment #335(A:404:T5V )

Summations of interaction energy for fragment #335(A:404:T5V )

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.
-71.181	-64.569	38.455	-16.144	-28.925	-0.028

Interaction energy analysis for fragmet #335(A:404:T5V )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.027 / q_NPA : -0.020

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	0.006	0.002	34.511	-0.004	-0.004	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.066	-0.026	31.012	0.002	0.002	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.009	-0.004	25.758	0.012	0.012	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.941	0.956	23.468	-0.036	-0.036	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.893	0.950	18.164	-0.008	-0.008	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.009	0.015	20.569	0.009	0.009	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.021	0.021	17.842	0.011	0.011	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.010	-0.013	19.723	-0.042	-0.042	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.015	0.003	20.163	0.033	0.033	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.009	-0.028	17.607	0.004	0.004	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.043	0.037	19.123	0.047	0.047	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.851	0.917	21.330	-0.355	-0.355	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.041	0.024	15.181	0.007	0.007	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.835	-0.903	16.964	0.623	0.623	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.053	-0.013	18.002	0.021	0.021	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.047	-0.018	17.443	-0.057	-0.057	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.037	0.027	11.461	0.029	0.029	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.005	-0.003	14.400	-0.117	-0.117	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.012	-0.005	13.010	0.224	0.224	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.010	-0.014	12.380	-0.189	-0.189	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.001	-0.015	12.386	0.209	0.209	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.040	-0.006	13.807	-0.170	-0.170	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.012	-0.004	14.517	0.029	0.029	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.002	-0.010	12.983	-0.030	-0.030	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.033	0.008	8.741	-0.015	-0.015	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.022	0.010	9.937	-0.167	-0.167	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.063	-0.026	7.030	0.630	0.630	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.045	-0.025	7.020	-0.990	-0.990	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.014	0.003	9.907	0.113	0.113	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.002	-0.005	12.619	-0.042	-0.042	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.019	-0.011	14.854	-0.052	-0.052	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.015	-0.009	18.491	-0.029	-0.029	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.790	-0.887	21.085	0.435	0.435	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.861	-0.904	23.703	0.429	0.429	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.003	0.001	19.414	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.005	-0.009	15.463	0.024	0.024	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.006	0.010	14.754	-0.019	-0.019	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.023	0.001	11.095	0.049	0.049	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.040	0.026	6.835	-0.231	-0.231	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.854	0.912	9.858	-0.801	-0.801	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.037	-0.044	5.073	-0.705	-0.705	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.023	0.008	10.316	0.012	0.012	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.061	-0.042	11.073	-0.189	-0.189	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.097	-0.031	10.980	-0.222	-0.222	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.007	-0.005	11.287	0.199	0.199	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.022	-0.025	8.435	0.093	0.093	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.867	-0.919	10.016	-0.120	-0.120	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.811	-0.899	13.425	0.344	0.344	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.002	0.003	7.734	0.023	0.023	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.006	0.021	11.555	-0.073	-0.073	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.093	-0.066	13.867	-0.065	-0.065	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.018	0.041	13.277	-0.017	-0.017	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.013	-0.018	16.391	0.020	0.020	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.035	-0.029	11.873	0.051	0.051	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.782	-0.874	17.869	0.442	0.442	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.871	-0.929	21.370	0.224	0.224	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.054	-0.043	15.967	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.009	-0.002	18.090	0.026	0.026	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.016	0.005	20.311	-0.013	-0.013	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.861	0.939	21.864	-0.269	-0.269	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.868	0.960	16.926	-0.585	-0.585	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.011	0.003	21.977	-0.033	-0.033	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.048	0.026	22.397	0.059	0.059	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.056	0.049	22.430	0.039	0.039	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.042	-0.026	20.327	-0.020	-0.020	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.015	0.011	16.066	0.067	0.067	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.018	-0.004	17.878	-0.058	-0.058	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.031	0.024	16.936	0.120	0.120	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.057	-0.026	17.391	-0.124	-0.124	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.082	0.040	17.595	0.101	0.101	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.021	0.014	19.255	-0.072	-0.072	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.018	-0.016	20.119	0.073	0.073	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.010	-0.002	22.685	-0.048	-0.048	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.013	0.022	20.830	0.077	0.077	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.020	0.011	20.505	-0.041	-0.041	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.922	0.963	23.095	-0.320	-0.320	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.025	0.019	20.482	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.073	-0.052	23.731	-0.036	-0.036	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.009	-0.007	24.398	-0.036	-0.036	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.029	-0.014	20.126	0.049	0.049	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.019	0.003	20.505	-0.050	-0.050	0.000	0.000	0.000	0.000
82	A	82	MET	0	-0.008	0.015	16.905	0.109	0.109	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.024	0.023	17.789	-0.077	-0.077	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.039	-0.020	17.043	0.034	0.034	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.027	0.002	12.211	-0.048	-0.048	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.012	0.013	11.954	0.216	0.216	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.025	-0.015	13.899	-0.150	-0.150	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.887	0.945	15.618	-0.481	-0.481	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.008	-0.011	16.171	-0.074	-0.074	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.838	0.918	19.744	-0.395	-0.395	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.011	-0.002	21.346	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.877	-0.941	24.157	0.355	0.355	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.039	-0.018	25.946	-0.036	-0.036	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.035	0.001	25.171	0.037	0.037	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.004	-0.008	20.957	-0.055	-0.055	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.010	-0.002	24.373	-0.017	-0.017	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.850	0.917	22.881	-0.509	-0.509	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.003	0.008	23.112	0.042	0.042	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.049	-0.009	21.726	-0.042	-0.042	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.901	0.917	24.794	-0.271	-0.271	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.068	-0.053	21.420	0.031	0.031	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.956	0.973	22.372	-0.362	-0.362	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.016	0.015	18.672	0.054	0.054	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.002	-0.007	19.452	-0.054	-0.054	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.833	0.902	16.432	-0.448	-0.448	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.041	-0.018	15.938	-0.061	-0.061	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.037	0.008	19.545	-0.011	-0.011	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.030	0.014	19.125	0.025	0.025	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.002	-0.014	19.457	-0.025	-0.025	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.055	-0.025	20.135	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.030	-0.039	18.065	0.036	0.036	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.006	-0.004	11.822	0.028	0.028	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.010	0.012	15.895	-0.044	-0.044	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.016	0.009	9.189	0.085	0.085	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.006	0.009	12.187	-0.153	-0.153	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.060	0.051	8.793	0.277	0.277	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.045	-0.003	8.560	-0.509	-0.509	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.040	0.017	6.075	0.794	0.794	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.001	-0.005	9.844	-0.258	-0.258	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.038	0.018	11.388	-0.222	-0.222	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.066	-0.020	13.007	-0.195	-0.195	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.002	-0.027	12.800	0.157	0.157	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.080	-0.035	11.333	-0.092	-0.092	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.029	0.002	13.071	-0.178	-0.178	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.022	-0.011	13.240	0.177	0.177	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.003	-0.009	7.859	-0.155	-0.155	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.012	0.017	14.539	0.163	0.163	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.022	0.005	11.802	0.023	0.023	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.024	0.014	14.480	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.011	0.029	13.181	0.005	0.005	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.724	0.810	13.975	-0.019	-0.019	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.026	0.009	16.615	0.053	0.053	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.020	0.027	15.007	0.088	0.088	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.010	-0.027	15.567	0.000	0.000	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.027	-0.017	10.907	0.081	0.081	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.008	-0.009	8.758	0.023	0.023	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.874	0.933	9.239	0.183	0.183	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.020	0.006	7.474	0.135	0.135	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.028	-0.022	6.448	-0.904	-0.904	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.034	-0.016	2.752	-0.782	0.625	1.299	-0.699	-2.008	0.008
141	A	141	LEU	0	0.065	0.045	2.515	-9.263	-6.560	2.139	-1.507	-3.334	-0.005
142	A	142	ASN	0	0.077	0.029	2.332	-5.070	-1.959	5.483	-2.904	-5.689	-0.008
143	A	143	GLY	0	0.029	0.021	3.226	-0.301	-1.262	0.048	1.507	-0.594	0.001
144	A	144	SER	0	0.014	0.008	2.971	-2.289	-0.563	0.865	-0.755	-1.836	0.001
145	A	145	CYS	0	-0.018	0.016	2.442	-4.261	-3.978	3.552	-1.389	-2.447	0.008
146	A	146	GLY	0	0.057	0.007	4.140	-0.738	-0.615	0.002	-0.041	-0.084	0.000
147	A	147	SER	0	-0.031	-0.014	6.545	-0.660	-0.660	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.033	-0.022	8.239	0.106	0.106	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.023	-0.023	10.980	-0.043	-0.043	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.027	-0.037	13.085	-0.066	-0.066	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.011	-0.011	16.808	-0.068	-0.068	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.057	-0.022	20.348	0.029	0.029	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.943	-0.957	23.298	0.243	0.243	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.060	0.028	26.889	0.001	0.001	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.867	-0.922	27.399	0.298	0.298	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.010	-0.002	24.874	0.019	0.019	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.001	0.001	19.217	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.010	0.001	21.014	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.075	0.027	15.620	0.023	0.023	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.016	0.016	15.059	-0.058	-0.058	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.018	0.014	6.734	-0.356	-0.356	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.007	0.032	8.662	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.005	-0.005	1.956	-12.796	-15.639	10.981	-3.509	-4.629	0.040
164	A	164	HIS	0	-0.006	0.006	5.259	0.205	0.205	0.000	0.000	0.000	0.000
165	A	165	MET	0	0.020	0.018	4.299	0.848	1.172	0.001	-0.045	-0.281	0.000
166	A	166	GLU	-1	-0.803	-0.877	1.789	-34.585	-34.648	14.066	-6.598	-7.405	-0.073
167	A	167	LEU	0	-0.027	-0.009	4.764	-0.503	-0.387	0.001	-0.037	-0.081	0.000
168	A	168	PRO	0	0.021	0.002	6.982	-1.019	-1.019	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.031	-0.020	8.761	-0.197	-0.197	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.007	0.013	5.815	0.267	0.267	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.035	-0.003	6.652	0.335	0.335	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.031	-0.029	3.253	1.522	2.208	0.018	-0.167	-0.537	0.000
173	A	173	ALA	0	0.040	0.016	6.670	-0.449	-0.449	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.026	0.003	6.801	0.865	0.865	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.032	-0.003	8.937	-0.264	-0.264	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.719	-0.842	12.000	0.755	0.755	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.019	-0.025	13.720	0.104	0.104	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.981	-0.977	15.749	0.450	0.450	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.002	0.004	13.950	-0.036	-0.036	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.013	-0.013	14.808	-0.020	-0.020	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.052	0.005	9.012	0.090	0.090	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.062	-0.022	12.746	-0.199	-0.199	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.039	0.006	13.988	0.006	0.006	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.042	-0.019	16.141	0.048	0.048	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.041	-0.005	11.498	-0.058	-0.058	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.036	0.022	12.684	0.073	0.073	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.710	-0.789	9.702	0.960	0.960	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.889	0.950	10.626	0.016	0.016	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.001	0.002	8.883	0.035	0.035	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.012	-0.021	10.870	-0.082	-0.082	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.017	-0.005	12.836	-0.159	-0.159	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.017	0.008	11.340	0.218	0.218	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.004	0.010	13.095	-0.167	-0.167	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.020	0.016	13.265	0.132	0.132	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.012	0.006	15.283	-0.037	-0.037	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.003	-0.016	17.639	-0.056	-0.056	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.814	-0.877	16.406	-0.188	-0.188	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.028	-0.043	18.435	-0.023	-0.023	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.016	-0.008	20.597	0.009	0.009	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.023	-0.001	19.199	0.019	0.019	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.001	-0.033	23.553	0.002	0.002	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.025	0.008	26.571	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.015	-0.022	21.831	0.009	0.009	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.002	0.021	25.059	0.000	0.000	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.001	-0.003	26.861	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.027	0.022	27.625	0.000	0.000	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.011	0.002	26.054	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.003	0.001	28.200	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.012	-0.032	31.380	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.033	0.017	29.445	0.001	0.001	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.012	-0.008	30.983	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.019	0.017	32.458	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.009	-0.001	33.898	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.058	-0.038	32.204	0.004	0.004	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.022	-0.003	34.868	-0.005	-0.005	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.828	-0.899	32.495	-0.045	-0.045	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.851	0.892	35.512	-0.005	-0.005	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.032	-0.014	32.727	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.032	0.015	33.847	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.001	0.019	36.983	0.000	0.000	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.003	0.009	39.177	0.002	0.002	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.918	0.949	41.736	0.031	0.031	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.048	-0.017	41.611	0.002	0.002	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.056	-0.008	41.972	0.004	0.004	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.038	-0.043	38.179	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.015	0.008	40.966	0.006	0.006	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.081	0.037	35.843	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.003	-0.001	37.255	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.824	-0.877	38.420	-0.048	-0.048	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.040	0.020	31.450	-0.008	-0.008	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.028	0.006	33.515	-0.012	-0.012	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.029	0.001	33.781	-0.009	-0.009	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.006	-0.005	33.340	-0.013	-0.013	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.018	-0.004	30.160	-0.013	-0.013	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.018	0.008	29.552	-0.015	-0.015	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.893	0.964	29.700	0.121	0.121	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.034	-0.029	28.405	-0.016	-0.016	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.042	-0.010	24.191	-0.012	-0.012	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.018	0.004	24.537	0.003	0.003	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.847	-0.887	24.107	-0.007	-0.007	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.025	-0.005	26.862	0.000	0.000	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.011	-0.003	29.938	0.013	0.013	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.034	0.000	31.706	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.008	-0.032	34.068	-0.007	-0.007	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.857	-0.921	32.740	0.087	0.087	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.014	-0.005	28.342	-0.006	-0.006	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.013	-0.005	32.422	0.001	0.001	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.839	-0.909	35.817	0.067	0.067	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.070	-0.036	29.946	0.005	0.005	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.021	-0.008	30.843	0.004	0.004	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.034	0.031	34.277	-0.006	-0.006	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.013	-0.020	35.465	-0.005	-0.005	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.018	0.017	31.401	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.049	-0.026	36.110	-0.008	-0.008	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.026	-0.018	38.833	-0.005	-0.005	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.031	-0.010	36.313	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.056	-0.053	37.104	-0.006	-0.006	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.000	0.014	40.301	-0.006	-0.006	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.024	0.005	38.843	-0.006	-0.006	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.063	0.053	39.688	0.006	0.006	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.057	0.021	35.452	-0.006	-0.006	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.006	-0.010	37.316	-0.006	-0.006	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.750	-0.833	39.435	-0.008	-0.008	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.006	0.021	34.269	-0.011	-0.011	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.065	-0.036	34.793	-0.006	-0.006	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.013	0.025	35.775	-0.010	-0.010	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.005	-0.007	36.375	-0.008	-0.008	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.010	0.004	29.516	-0.010	-0.010	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.853	0.927	33.162	0.040	0.040	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.844	-0.937	35.175	-0.078	-0.078	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.007	0.006	31.587	-0.010	-0.010	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.066	-0.019	28.738	-0.016	-0.016	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.086	-0.041	31.922	-0.012	-0.012	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.083	-0.044	35.072	-0.009	-0.009	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.020	0.018	31.573	-0.010	-0.010	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.044	-0.026	28.233	0.017	0.017	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.039	-0.012	32.377	0.016	0.016	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.012	0.010	31.868	0.004	0.004	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.852	0.935	32.839	0.096	0.096	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.020	0.002	28.746	-0.013	-0.013	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.037	-0.008	29.062	0.011	0.011	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.021	-0.008	27.944	-0.004	-0.004	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.030	-0.007	26.876	0.002	0.002	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.018	-0.012	23.047	-0.030	-0.030	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.019	0.000	25.078	0.013	0.013	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.044	-0.014	20.395	-0.016	-0.016	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.006	-0.020	25.035	0.022	0.022	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.788	-0.871	20.859	-0.099	-0.099	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.716	-0.810	19.890	-0.036	-0.036	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.775	-0.869	15.722	0.110	0.110	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.045	-0.019	20.037	0.040	0.040	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.049	0.032	22.605	-0.025	-0.025	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.042	-0.007	25.115	-0.004	-0.004	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.017	0.013	26.714	-0.004	-0.004	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.734	-0.801	22.814	0.244	0.244	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.017	-0.002	26.112	-0.004	-0.004	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.046	0.024	28.822	-0.006	-0.006	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.899	0.945	23.989	-0.254	-0.254	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.001	-0.021	24.950	-0.020	-0.020	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.084	-0.044	29.168	-0.013	-0.013	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.034	-0.017	32.576	-0.006	-0.006	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.032	0.001	31.671	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.080	-0.045	30.065	0.003	0.003	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.919	-0.952	29.388	0.242	0.242	0.000	0.000	0.000	0.000
305	A	508	HOH	0	-0.007	-0.026	26.979	0.011	0.011	0.000	0.000	0.000	0.000
306	A	513	HOH	0	-0.009	-0.029	11.235	0.031	0.031	0.000	0.000	0.000	0.000
307	A	547	HOH	0	-0.028	-0.034	43.750	0.002	0.002	0.000	0.000	0.000	0.000
308	A	552	HOH	0	-0.033	-0.032	36.708	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	556	HOH	0	-0.027	-0.035	21.702	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	557	HOH	0	-0.026	-0.034	17.369	0.021	0.021	0.000	0.000	0.000	0.000
311	A	558	HOH	0	-0.044	-0.032	43.542	0.001	0.001	0.000	0.000	0.000	0.000
312	A	562	HOH	0	-0.023	-0.037	20.807	0.011	0.011	0.000	0.000	0.000	0.000
313	A	563	HOH	0	-0.051	-0.041	22.833	0.002	0.002	0.000	0.000	0.000	0.000
314	A	578	HOH	0	-0.038	-0.043	13.484	-0.007	-0.007	0.000	0.000	0.000	0.000
315	A	581	HOH	0	-0.012	-0.016	16.563	-0.032	-0.032	0.000	0.000	0.000	0.000
316	A	587	HOH	0	-0.038	-0.033	19.518	0.015	0.015	0.000	0.000	0.000	0.000
317	A	594	HOH	0	-0.030	-0.023	8.090	-0.258	-0.258	0.000	0.000	0.000	0.000
318	A	600	HOH	0	-0.011	-0.010	21.639	-0.017	-0.017	0.000	0.000	0.000	0.000
319	A	608	HOH	0	-0.006	-0.004	23.272	-0.010	-0.010	0.000	0.000	0.000	0.000
320	A	619	HOH	0	-0.012	-0.006	22.997	-0.016	-0.016	0.000	0.000	0.000	0.000
321	A	628	HOH	0	-0.006	-0.011	16.649	0.032	0.032	0.000	0.000	0.000	0.000
322	A	634	HOH	0	-0.023	-0.017	43.774	0.001	0.001	0.000	0.000	0.000	0.000
323	A	636	HOH	0	-0.044	-0.042	9.487	0.051	0.051	0.000	0.000	0.000	0.000
324	A	645	HOH	0	-0.026	-0.049	24.121	0.008	0.008	0.000	0.000	0.000	0.000
325	A	646	HOH	0	-0.020	-0.017	21.787	-0.014	-0.014	0.000	0.000	0.000	0.000
326	A	653	HOH	0	-0.015	-0.024	11.634	0.105	0.105	0.000	0.000	0.000	0.000
327	A	664	HOH	0	-0.011	-0.012	23.777	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	684	HOH	0	-0.003	-0.010	19.048	-0.010	-0.010	0.000	0.000	0.000	0.000
329	A	685	HOH	0	-0.011	-0.049	13.673	-0.048	-0.048	0.000	0.000	0.000	0.000
330	A	686	HOH	0	0.003	-0.008	15.511	0.035	0.035	0.000	0.000	0.000	0.000
331	A	694	HOH	0	-0.001	-0.006	14.781	0.004	0.004	0.000	0.000	0.000	0.000
332	A	700	HOH	0	0.035	0.020	41.437	0.000	0.000	0.000	0.000	0.000	0.000
333	A	705	HOH	0	0.005	-0.005	41.112	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	714	HOH	0	0.012	0.000	28.052	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #335(A:404:T5V )