FMO DATABASE

FMODB ID: 3NVLL

Calculation Name: 5RGR-A-Xray108

Preferred Name:

Target Type:

Ligand Name: n,1-dimethyl-n-(propan-2-yl)-1h-pyrazolo[3,4-d]pyrimidin-4-amine

ligand 3-letter code: K1G

PDB ID: 5RGR

Chain ID: A

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-06-05

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 receptor.
Procedure	Auto-FMO protocol ver. 1.20200406

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	333
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4468654.228857
FMO2-HF: Nuclear repulsion	4344144.967658
FMO2-HF: Total energy	-124509.261199
FMO2-MP2: Total energy	-124860.194598

3D Structure

Snapshot

Ligand structure

K1G

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.
-48.782	-34.123	24.455	-12.428	-26.686	0.046

Interactive mode: IFIE and PIEDA for fragment #332(A:403:K1G )

Summations of interaction energy for fragment #332(A:403:K1G )

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.
-48.782	-34.123	24.455	-12.428	-26.686	-0.046

Interaction energy analysis for fragmet #332(A:403:K1G )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.045 / q_NPA : -0.001

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	0.014	0.006	30.386	-0.007	-0.007	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.065	-0.023	30.610	-0.008	-0.008	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.011	-0.005	22.004	0.017	0.017	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.942	0.955	25.813	-0.236	-0.236	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.883	0.950	20.853	-0.320	-0.320	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.012	0.009	21.377	-0.027	-0.027	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.026	0.027	19.409	0.049	0.049	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.014	-0.012	13.533	0.003	0.003	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.007	0.000	18.498	-0.056	-0.056	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.018	-0.026	18.616	0.042	0.042	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.036	0.035	19.281	-0.031	-0.031	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.855	0.920	16.297	-0.420	-0.420	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.042	0.022	14.240	-0.049	-0.049	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.835	-0.903	16.604	0.046	0.046	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.062	-0.019	19.887	-0.039	-0.039	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.041	-0.016	15.404	-0.034	-0.034	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.041	0.028	15.780	-0.061	-0.061	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.006	-0.004	18.338	0.017	0.017	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.018	-0.008	20.058	0.009	0.009	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.016	-0.017	18.620	-0.019	-0.019	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.006	-0.015	21.894	0.017	0.017	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.029	-0.001	23.033	-0.019	-0.019	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.011	0.000	25.065	0.012	0.012	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.003	-0.010	28.619	0.009	0.009	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.035	0.002	22.866	0.029	0.029	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.015	0.013	24.233	-0.025	-0.025	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.032	-0.009	18.215	0.018	0.018	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.072	-0.041	17.756	0.026	0.026	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.041	0.017	15.890	-0.059	-0.059	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.005	-0.004	10.577	0.083	0.083	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.024	-0.015	14.120	-0.094	-0.094	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.010	-0.012	10.656	0.115	0.115	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.797	-0.888	12.972	-0.679	-0.679	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.856	-0.901	16.020	-0.586	-0.586	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.008	-0.003	12.531	-0.033	-0.033	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.008	-0.001	14.948	0.054	0.054	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.005	0.010	8.739	-0.207	-0.207	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.017	-0.005	12.941	0.151	0.151	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.033	0.021	13.624	-0.129	-0.129	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.859	0.912	14.378	0.844	0.844	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.040	-0.052	16.176	0.038	0.038	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.024	0.015	18.436	0.052	0.052	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.060	-0.041	20.088	0.041	0.041	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.102	-0.038	21.449	0.008	0.008	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.004	-0.007	23.855	0.008	0.008	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.018	-0.040	25.911	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.827	-0.905	27.227	-0.192	-0.192	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.812	-0.898	25.018	-0.286	-0.286	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.004	0.004	19.453	-0.029	-0.029	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.005	0.020	23.745	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.097	-0.069	24.675	0.009	0.009	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.027	0.043	20.954	0.003	0.003	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.018	-0.016	22.233	-0.057	-0.057	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.043	-0.029	18.520	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.830	-0.909	18.403	-0.744	-0.744	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.872	-0.926	21.386	-0.354	-0.354	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.068	-0.050	22.989	0.019	0.019	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.001	-0.002	18.759	0.017	0.017	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.009	0.009	22.784	0.018	0.018	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.864	0.942	25.787	0.332	0.332	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.873	0.961	23.453	0.375	0.375	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.014	0.003	25.308	-0.016	-0.016	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.046	0.027	23.177	-0.033	-0.033	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.053	0.045	24.720	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.044	-0.028	26.220	0.016	0.016	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.007	0.006	20.664	0.001	0.001	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.026	-0.006	24.010	0.002	0.002	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.030	0.020	20.900	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.049	-0.024	23.543	0.013	0.013	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.078	0.038	23.031	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.034	0.017	24.392	0.017	0.017	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.028	-0.023	27.054	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.018	0.001	27.111	0.002	0.002	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.018	0.024	27.059	-0.031	-0.031	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.014	0.011	21.598	0.007	0.007	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.929	0.967	25.266	0.244	0.244	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.020	0.015	21.095	-0.026	-0.026	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.061	-0.042	21.864	0.028	0.028	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.022	-0.015	20.561	0.000	0.000	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.028	-0.016	18.064	-0.011	-0.011	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.019	0.005	14.833	-0.051	-0.051	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.022	0.026	14.435	0.005	0.005	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.017	0.019	6.250	0.470	0.470	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.040	-0.020	7.230	0.262	0.262	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.035	-0.002	10.080	0.252	0.252	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.019	0.019	8.996	0.173	0.173	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.031	-0.017	11.728	-0.060	-0.060	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.890	0.945	9.675	2.029	2.029	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.006	-0.013	13.877	0.054	0.054	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.847	0.925	17.153	0.644	0.644	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.008	-0.011	18.332	0.061	0.061	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.873	-0.934	21.092	-0.300	-0.300	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.045	-0.023	22.646	0.038	0.038	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.036	0.004	19.234	-0.035	-0.035	0.000	0.000	0.000	0.000
95	A	95	ASN	0	0.001	-0.006	17.590	0.091	0.091	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.011	-0.002	19.572	0.018	0.018	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.855	0.920	20.727	0.097	0.097	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.013	0.002	14.509	0.005	0.005	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.042	-0.005	13.878	0.044	0.044	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.898	0.915	12.137	-0.558	-0.558	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.056	-0.048	8.247	0.089	0.089	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.943	0.966	4.464	-3.055	-2.712	0.000	-0.032	-0.312	0.000
103	A	103	PHE	0	0.019	0.018	3.181	-0.410	0.601	0.058	-0.176	-0.892	0.000
104	A	104	VAL	0	0.003	-0.005	2.440	-10.283	-4.110	4.988	-3.684	-7.476	-0.008
105	A	105	ARG	1	0.840	0.896	2.013	-9.629	-11.852	14.682	-3.287	-9.172	0.027
106	A	106	ILE	0	-0.059	-0.032	2.801	-2.155	-1.007	0.383	0.007	-1.538	-0.008
107	A	107	GLN	0	0.062	0.023	4.703	-0.741	-0.647	0.000	-0.002	-0.092	0.000
108	A	108	PRO	0	0.014	0.007	7.425	-0.020	-0.020	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.029	0.002	11.178	0.067	0.067	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.053	-0.018	7.859	0.124	0.124	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.027	-0.034	10.956	-0.074	-0.074	0.000	0.000	0.000	0.000
112	A	112	PHE	0	0.008	0.007	11.516	0.198	0.198	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.009	0.014	13.572	-0.125	-0.125	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.010	0.006	14.147	0.016	0.016	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.006	0.019	15.972	0.000	0.000	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.049	0.045	17.691	-0.052	-0.052	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.036	0.002	18.855	0.015	0.015	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.065	0.028	21.166	-0.020	-0.020	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.007	-0.001	23.802	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.048	0.019	21.226	0.001	0.001	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.075	-0.023	22.311	0.015	0.015	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.022	-0.012	21.184	0.002	0.002	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.103	-0.054	22.854	0.003	0.003	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.030	0.002	22.793	0.009	0.009	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.023	-0.009	18.800	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.003	-0.002	18.692	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.026	0.019	16.130	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.021	0.004	15.689	-0.081	-0.081	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.015	0.006	14.325	0.108	0.108	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.012	0.028	9.918	-0.170	-0.170	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.710	0.805	13.015	-0.292	-0.292	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.032	0.012	14.444	0.025	0.025	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.047	0.008	15.757	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.026	-0.037	9.790	-0.082	-0.082	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.028	-0.015	13.916	-0.078	-0.078	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.012	-0.010	13.941	0.092	0.092	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.898	0.946	16.847	-0.299	-0.299	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.010	-0.001	19.306	0.034	0.034	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.033	-0.024	20.074	-0.013	-0.013	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.023	-0.018	16.173	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.060	0.047	22.012	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.064	0.029	23.274	-0.025	-0.025	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.047	0.020	23.411	0.013	0.013	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.032	-0.024	20.237	-0.013	-0.013	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.037	-0.004	17.442	0.008	0.008	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.063	0.016	14.547	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.033	-0.013	14.670	0.001	0.001	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.025	-0.024	10.983	-0.036	-0.036	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.017	-0.020	10.922	0.062	0.062	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.034	-0.036	9.798	0.014	0.014	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.007	-0.012	9.831	-0.097	-0.097	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.057	-0.021	11.519	0.005	0.005	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.926	-0.951	9.488	1.372	1.372	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.052	0.024	11.760	-0.036	-0.036	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.859	-0.916	14.226	0.461	0.461	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.023	-0.006	9.327	-0.052	-0.052	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.001	-0.001	11.174	0.156	0.156	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.022	-0.007	7.144	0.160	0.160	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.058	0.013	7.152	0.055	0.055	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.003	0.020	5.276	-0.025	-0.025	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.004	0.024	6.353	-0.140	-0.140	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.018	0.034	8.762	-0.079	-0.079	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.032	0.013	10.982	-0.036	-0.036	0.000	0.000	0.000	0.000
164	A	164	HIS	0	0.003	0.005	10.622	0.009	0.009	0.000	0.000	0.000	0.000
165	A	165	MET	0	-0.003	0.012	15.339	-0.008	-0.008	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.862	-0.914	17.965	0.002	0.002	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.033	-0.012	18.829	-0.022	-0.022	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.029	0.002	22.190	0.016	0.016	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.044	-0.022	24.233	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.021	0.022	24.659	0.019	0.019	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.034	-0.002	20.304	0.021	0.021	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.035	-0.033	17.379	-0.016	-0.016	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.043	0.018	14.515	0.045	0.045	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.035	0.004	11.993	-0.033	-0.033	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.038	-0.005	7.638	0.101	0.101	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.703	-0.824	3.036	-5.422	-3.900	0.222	-0.780	-0.965	-0.007
177	A	177	LEU	0	-0.008	-0.015	4.303	-0.268	-0.142	0.000	-0.013	-0.114	0.000
178	A	178	GLU	-1	-0.905	-0.935	2.552	-21.183	-16.722	3.431	-3.219	-4.673	-0.039
179	A	179	GLY	0	0.002	0.002	5.051	0.418	0.439	0.000	-0.003	-0.018	0.000
180	A	180	ASN	0	-0.023	-0.028	4.575	0.998	1.086	0.000	-0.005	-0.083	0.000
181	A	181	PHE	0	0.047	0.006	6.796	0.170	0.170	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.065	-0.023	6.032	0.191	0.191	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.042	0.009	9.813	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.041	-0.022	12.392	-0.113	-0.113	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.042	-0.005	14.359	-0.024	-0.024	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.035	0.021	14.171	-0.098	-0.098	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.714	-0.791	15.442	-0.599	-0.599	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.895	0.958	17.138	0.254	0.254	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.003	0.001	20.785	0.012	0.012	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.007	-0.022	22.026	0.015	0.015	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.019	-0.007	23.997	0.012	0.012	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.014	0.012	18.442	-0.017	-0.017	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.008	-0.004	22.344	0.013	0.013	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.023	0.014	20.530	-0.008	-0.008	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.021	0.010	20.657	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.012	-0.005	22.353	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.826	-0.886	20.206	0.272	0.272	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.012	-0.034	19.418	-0.010	-0.010	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.016	-0.011	20.165	0.021	0.021	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.025	-0.006	15.583	0.015	0.015	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.012	-0.028	18.562	0.006	0.006	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.021	0.006	15.514	-0.013	-0.013	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.007	-0.004	15.226	0.057	0.057	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.005	0.026	18.886	-0.025	-0.025	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.000	-0.005	21.947	-0.022	-0.022	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.024	0.022	19.666	-0.016	-0.016	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.004	0.002	21.777	-0.021	-0.021	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.001	0.001	23.905	-0.027	-0.027	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.008	-0.032	23.665	-0.013	-0.013	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.026	0.015	24.103	-0.017	-0.017	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.011	-0.011	25.975	-0.022	-0.022	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.022	0.023	29.376	-0.018	-0.018	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.003	0.000	25.454	-0.020	-0.020	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.077	-0.047	27.356	-0.023	-0.023	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.022	-0.006	31.152	-0.013	-0.013	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.816	-0.897	32.777	0.189	0.189	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.845	0.891	33.028	-0.209	-0.209	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.030	-0.015	35.002	-0.006	-0.006	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.014	0.004	30.839	-0.008	-0.008	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.011	0.006	32.065	0.005	0.005	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.010	0.006	34.955	-0.011	-0.011	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.918	0.954	37.103	-0.136	-0.136	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.037	-0.015	36.052	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.053	-0.009	32.968	0.013	0.013	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.039	-0.039	29.737	-0.007	-0.007	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.029	0.017	30.083	0.006	0.006	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.085	0.037	23.197	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.010	-0.006	26.866	0.014	0.014	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.812	-0.874	28.704	0.177	0.177	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.031	0.015	24.492	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.029	0.005	23.334	0.005	0.005	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.027	0.005	26.709	-0.009	-0.009	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.012	-0.006	29.962	-0.012	-0.012	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.008	-0.008	24.605	-0.006	-0.006	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.027	0.013	25.498	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.883	0.962	26.879	-0.148	-0.148	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.080	-0.075	28.498	-0.017	-0.017	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.038	-0.008	25.054	0.002	0.002	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.021	0.002	22.867	0.021	0.021	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.864	-0.892	17.244	0.372	0.372	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.015	0.005	19.492	0.000	0.000	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.010	-0.005	19.362	0.048	0.048	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.040	-0.002	17.167	-0.026	-0.026	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.007	-0.029	19.682	-0.019	-0.019	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.861	-0.922	14.919	0.693	0.693	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.012	-0.004	14.416	-0.021	-0.021	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.018	-0.010	17.629	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.834	-0.905	17.817	0.506	0.506	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.067	-0.033	13.395	0.010	0.010	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.032	-0.013	16.831	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.030	0.026	19.948	-0.045	-0.045	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.010	-0.019	18.088	-0.042	-0.042	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.022	0.016	20.326	-0.031	-0.031	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.039	-0.020	23.175	-0.039	-0.039	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.033	-0.018	24.607	-0.030	-0.030	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.029	-0.009	24.382	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.065	-0.061	26.864	-0.027	-0.027	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.012	0.019	28.965	-0.021	-0.021	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.021	0.007	29.374	-0.016	-0.016	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.063	0.058	28.218	0.028	0.028	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.065	0.032	23.303	-0.009	-0.009	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.003	-0.011	26.548	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.798	-0.879	28.720	0.221	0.221	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.010	0.020	26.659	-0.020	-0.020	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.070	-0.042	25.938	0.002	0.002	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.019	0.022	28.098	-0.013	-0.013	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.009	-0.014	30.845	-0.016	-0.016	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.009	-0.004	25.170	-0.010	-0.010	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.855	0.933	29.579	-0.188	-0.188	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.851	-0.942	31.363	0.150	0.150	0.000	0.000	0.000	0.000
271	A	271	LEU	0	0.006	0.013	30.566	-0.012	-0.012	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.056	-0.014	27.552	-0.011	-0.011	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.060	-0.020	31.944	-0.011	-0.011	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.080	-0.047	35.368	-0.019	-0.019	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.022	0.022	34.762	-0.010	-0.010	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.031	-0.018	31.995	0.003	0.003	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.044	-0.012	36.166	0.001	0.001	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.031	0.019	38.717	-0.004	-0.004	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.871	0.957	37.617	-0.148	-0.148	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.004	-0.015	34.386	0.002	0.002	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.005	0.015	29.802	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.015	-0.006	27.543	0.008	0.008	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.034	-0.007	30.275	0.005	0.005	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.029	-0.025	28.329	-0.016	-0.016	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.023	0.004	31.143	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.041	-0.011	26.718	-0.011	-0.011	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.006	-0.019	26.775	0.009	0.009	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.787	-0.868	23.667	0.289	0.289	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.707	-0.804	20.185	0.401	0.401	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.786	-0.872	17.883	0.442	0.442	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.043	-0.018	18.274	0.013	0.013	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.024	0.017	12.824	-0.013	-0.013	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.049	-0.004	15.305	-0.044	-0.044	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.029	0.019	11.503	-0.037	-0.037	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.738	-0.809	15.051	0.796	0.796	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.012	0.002	17.030	-0.060	-0.060	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.064	0.034	17.593	-0.045	-0.045	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.893	0.968	12.983	-0.933	-0.933	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.010	-0.027	18.468	-0.080	-0.080	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.077	-0.045	21.586	-0.048	-0.048	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.079	-0.056	20.463	-0.022	-0.022	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.021	0.006	22.489	-0.020	-0.020	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.067	-0.040	16.490	-0.007	-0.007	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.926	-0.957	18.325	0.513	0.513	0.000	0.000	0.000	0.000
305	A	510	HOH	0	-0.043	-0.042	2.543	-0.455	1.067	0.660	-1.059	-1.123	-0.010
306	A	547	HOH	0	-0.008	-0.028	16.078	-0.008	-0.008	0.000	0.000	0.000	0.000
307	A	552	HOH	0	-0.025	-0.035	26.056	-0.005	-0.005	0.000	0.000	0.000	0.000
308	A	570	HOH	0	-0.024	-0.036	17.229	-0.014	-0.014	0.000	0.000	0.000	0.000
309	A	575	HOH	0	-0.044	-0.032	31.969	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	577	HOH	0	-0.007	-0.025	28.183	-0.011	-0.011	0.000	0.000	0.000	0.000
311	A	581	HOH	0	-0.058	-0.048	13.335	0.043	0.043	0.000	0.000	0.000	0.000
312	A	586	HOH	0	-0.008	0.006	34.899	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	592	HOH	0	-0.062	-0.052	21.127	0.004	0.004	0.000	0.000	0.000	0.000
314	A	596	HOH	0	-0.028	-0.036	3.126	-1.076	-0.703	0.031	-0.175	-0.228	-0.001
315	A	599	HOH	0	-0.035	-0.042	17.271	-0.027	-0.027	0.000	0.000	0.000	0.000
316	A	605	HOH	0	-0.003	-0.002	26.331	-0.005	-0.005	0.000	0.000	0.000	0.000
317	A	621	HOH	0	-0.042	-0.042	14.638	0.011	0.011	0.000	0.000	0.000	0.000
318	A	624	HOH	0	-0.012	-0.006	27.944	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	636	HOH	0	-0.024	-0.050	20.890	0.009	0.009	0.000	0.000	0.000	0.000
320	A	642	HOH	0	-0.011	-0.049	13.886	0.028	0.028	0.000	0.000	0.000	0.000
321	A	646	HOH	0	-0.008	-0.008	19.201	-0.014	-0.014	0.000	0.000	0.000	0.000
322	A	660	HOH	0	-0.020	-0.017	32.356	0.002	0.002	0.000	0.000	0.000	0.000
323	A	661	HOH	0	-0.009	-0.012	19.496	-0.004	-0.004	0.000	0.000	0.000	0.000
324	A	663	HOH	0	-0.013	-0.023	12.464	-0.017	-0.017	0.000	0.000	0.000	0.000
325	A	668	HOH	0	-0.023	-0.019	21.382	0.010	0.010	0.000	0.000	0.000	0.000
326	A	679	HOH	0	0.007	-0.006	10.686	-0.056	-0.056	0.000	0.000	0.000	0.000
327	A	687	HOH	0	-0.036	-0.033	40.749	0.002	0.002	0.000	0.000	0.000	0.000
328	A	717	HOH	0	0.034	0.019	28.027	0.005	0.005	0.000	0.000	0.000	0.000
329	A	726	HOH	0	0.003	-0.004	13.205	-0.059	-0.059	0.000	0.000	0.000	0.000
330	A	728	HOH	0	0.005	-0.007	28.128	0.000	0.000	0.000	0.000	0.000	0.000
331	A	731	HOH	0	0.015	0.003	17.796	0.005	0.005	0.000	0.000	0.000	0.000
333	A	404	K1G	0	-0.003	0.000	20.305	0.005	0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #332(A:403:K1G )