FMO DATABASE

FMODB ID: N3QJQ

Calculation Name: 5RGR-A-Xray170

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: 2020-11-02

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4466711.042723
FMO2-HF: Nuclear repulsion	4342202.764891
FMO2-HF: Total energy	-124508.277831
FMO2-MP2: Total energy	-124859.200121

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.
-52.267	-35.972	22.144	-13.196	-25.241	0.066

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.
-52.267	-35.972	22.144	-13.196	-25.241	-0.066

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 : -0.067 / q_NPA : -0.013

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	0.023	0.005	31.332	0.000	0.000	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.059	-0.017	31.537	-0.009	-0.009	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.013	-0.005	22.587	0.016	0.016	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.939	0.954	26.461	-0.223	-0.223	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.925	0.976	20.758	-0.326	-0.326	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.019	0.005	22.063	-0.029	-0.029	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.028	0.020	19.302	0.049	0.049	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.000	-0.018	14.704	0.000	0.000	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.016	0.006	18.928	-0.057	-0.057	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.005	-0.039	18.591	0.030	0.030	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.022	0.030	19.246	-0.036	-0.036	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.929	0.952	17.002	-0.269	-0.269	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.048	0.026	14.246	-0.057	-0.057	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.835	-0.897	16.562	-0.024	-0.024	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.086	-0.030	19.843	-0.036	-0.036	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.032	-0.019	15.379	-0.039	-0.039	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.049	0.021	15.930	-0.073	-0.073	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.010	-0.005	18.202	0.024	0.024	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.013	0.000	19.881	0.009	0.009	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.019	-0.017	18.300	-0.022	-0.022	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.008	-0.019	21.628	0.020	0.020	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.024	0.001	22.886	-0.019	-0.019	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.028	-0.006	24.862	0.014	0.014	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.013	-0.018	28.419	0.005	0.005	0.000	0.000	0.000	0.000
25	A	25	THR	0	0.004	0.025	22.682	0.032	0.032	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.014	0.021	24.058	-0.031	-0.031	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.042	-0.013	18.146	0.021	0.021	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.065	-0.032	17.537	0.023	0.023	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.037	0.014	15.690	-0.063	-0.063	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.005	-0.003	10.378	0.093	0.093	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.029	-0.016	13.832	-0.101	-0.101	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.010	-0.011	10.371	0.116	0.116	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.800	-0.881	12.919	-0.884	-0.884	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.917	-0.949	15.877	-0.719	-0.719	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.026	-0.011	12.126	-0.029	-0.029	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.006	-0.005	14.588	0.052	0.052	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.002	0.007	8.588	-0.235	-0.235	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.012	-0.008	12.591	0.170	0.170	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.038	0.025	13.457	-0.140	-0.140	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.841	0.900	14.166	0.879	0.879	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.070	-0.051	15.966	0.051	0.051	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.018	0.013	18.258	0.056	0.056	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.058	-0.046	19.930	0.041	0.041	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.114	-0.039	21.265	0.009	0.009	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.028	0.022	23.669	0.007	0.007	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.003	-0.044	25.756	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.864	-0.927	27.098	-0.211	-0.211	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.818	-0.901	24.795	-0.309	-0.309	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.013	0.003	19.529	-0.028	-0.028	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.003	0.018	23.618	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.091	-0.046	24.511	-0.009	-0.009	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.031	0.051	20.807	0.002	0.002	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.024	0.022	22.040	-0.055	-0.055	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.051	-0.023	18.362	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.850	-0.921	18.483	-0.802	-0.802	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.895	-0.956	21.119	-0.394	-0.394	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.065	-0.045	22.711	0.019	0.019	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.009	-0.005	18.418	0.016	0.016	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.000	0.014	22.515	0.017	0.017	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.863	0.939	25.503	0.355	0.355	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.900	0.966	23.425	0.401	0.401	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.022	-0.001	25.076	-0.014	-0.014	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.059	0.044	22.628	-0.041	-0.041	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.038	0.046	24.433	-0.012	-0.012	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.037	-0.013	25.832	0.017	0.017	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.004	0.005	20.556	0.002	0.002	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.018	-0.001	23.694	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.034	0.016	20.521	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.041	-0.021	23.185	0.014	0.014	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.080	0.038	22.778	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.037	0.018	24.270	0.021	0.021	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.022	-0.024	26.934	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.021	0.006	26.478	0.006	0.006	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.031	-0.012	26.758	-0.037	-0.037	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.021	0.016	21.260	0.008	0.008	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.956	0.990	24.907	0.294	0.294	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.017	0.012	20.850	-0.030	-0.030	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.055	-0.043	21.587	0.034	0.034	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.040	-0.022	20.298	0.004	0.004	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.023	-0.023	17.794	-0.011	-0.011	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.024	0.000	14.612	-0.051	-0.051	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.055	0.051	14.130	0.000	0.000	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.019	0.016	6.455	0.317	0.317	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.049	-0.024	7.137	0.306	0.306	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.035	-0.014	9.864	0.262	0.262	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.011	0.016	8.798	0.191	0.191	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.016	-0.007	11.501	-0.059	-0.059	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.888	0.943	9.350	2.453	2.453	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.006	-0.012	13.579	0.071	0.071	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.968	1.000	16.821	0.714	0.714	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.001	-0.013	18.023	0.076	0.076	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.907	-0.951	20.760	-0.368	-0.368	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.037	-0.021	22.300	0.043	0.043	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.034	0.000	19.122	-0.042	-0.042	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.016	-0.020	17.555	0.116	0.116	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.016	-0.003	19.450	0.012	0.012	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.888	0.941	20.642	0.156	0.156	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.007	0.005	14.412	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.051	-0.004	13.802	0.053	0.053	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.930	0.950	12.745	-0.420	-0.420	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.051	-0.050	8.252	0.081	0.081	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.945	0.966	5.009	-2.634	-2.634	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.009	0.019	3.098	-0.391	0.665	0.119	-0.175	-1.000	0.001
104	A	104	VAL	0	0.000	-0.005	2.563	-6.826	-1.779	2.919	-2.765	-5.201	-0.001
105	A	105	ARG	1	0.841	0.902	2.072	-11.729	-11.023	10.346	-3.051	-8.001	0.025
106	A	106	ILE	0	-0.055	-0.033	2.910	-2.431	-0.923	0.220	-0.422	-1.306	-0.007
107	A	107	GLN	0	0.048	0.018	4.902	-0.673	-0.673	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.018	0.004	7.626	-0.060	-0.060	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.029	-0.001	11.368	0.075	0.075	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.049	-0.027	8.117	0.062	0.062	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.039	-0.036	11.200	-0.078	-0.078	0.000	0.000	0.000	0.000
112	A	112	PHE	0	0.008	-0.001	11.579	0.177	0.177	0.000	0.000	0.000	0.000
113	A	113	SER	0	-0.004	-0.001	13.664	-0.108	-0.108	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.013	0.010	14.059	0.004	0.004	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.007	0.021	15.841	0.003	0.003	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.042	0.036	17.534	-0.056	-0.056	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.022	0.012	18.872	0.012	0.012	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.043	0.024	20.986	-0.019	-0.019	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.000	0.006	23.599	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.032	0.011	21.052	0.002	0.002	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.079	-0.029	22.139	0.014	0.014	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.029	-0.013	21.052	0.004	0.004	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.098	-0.045	22.707	0.008	0.008	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.033	0.007	22.653	0.013	0.013	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.023	-0.009	18.736	-0.011	-0.011	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.005	0.001	18.620	0.004	0.004	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.032	0.033	16.263	-0.028	-0.028	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.005	0.017	15.517	-0.081	-0.081	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.004	-0.006	14.520	0.104	0.104	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.015	0.033	10.046	-0.170	-0.170	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.721	0.823	13.170	-0.303	-0.303	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.030	0.014	14.588	0.036	0.036	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.038	0.009	15.886	0.010	0.010	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.031	-0.036	10.255	-0.081	-0.081	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.034	-0.027	14.043	-0.082	-0.082	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.004	-0.010	13.722	0.096	0.096	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.911	0.955	16.773	-0.294	-0.294	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.033	0.014	19.107	0.032	0.032	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.067	-0.042	19.885	-0.016	-0.016	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.003	-0.017	16.019	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.060	0.048	21.786	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.063	0.027	23.126	-0.024	-0.024	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.042	0.017	23.362	0.013	0.013	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.031	-0.029	20.054	-0.019	-0.019	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.037	0.000	17.357	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.064	0.010	14.344	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.033	-0.018	14.462	-0.009	-0.009	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.025	-0.025	10.839	-0.037	-0.037	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.017	-0.019	10.763	0.072	0.072	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.037	-0.036	9.698	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.026	0.004	10.212	-0.117	-0.117	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.047	-0.019	12.093	-0.026	-0.026	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.930	-0.950	10.575	1.209	1.209	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.043	0.021	12.772	-0.057	-0.057	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.888	-0.952	15.004	0.376	0.376	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.094	-0.037	9.484	-0.100	-0.100	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.001	-0.007	11.087	0.157	0.157	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.008	-0.002	7.770	0.105	0.105	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.044	0.008	7.025	0.111	0.111	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.011	0.008	5.177	0.039	0.039	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.030	0.006	6.253	-0.113	-0.113	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.017	0.034	8.560	-0.103	-0.103	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.034	0.026	10.740	-0.025	-0.025	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.016	-0.002	10.624	0.011	0.011	0.000	0.000	0.000	0.000
165	A	165	MET	0	0.024	0.020	15.286	-0.010	-0.010	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.879	-0.931	17.942	-0.015	-0.015	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.036	-0.014	18.933	-0.021	-0.021	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.028	0.002	22.219	0.015	0.015	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.042	-0.021	24.253	0.001	0.001	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.021	0.022	24.723	0.019	0.019	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.033	-0.001	20.247	0.020	0.020	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.044	-0.024	17.311	-0.019	-0.019	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.043	0.015	14.593	0.053	0.053	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.041	0.002	12.006	-0.043	-0.043	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.037	-0.006	7.548	0.128	0.128	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.712	-0.821	2.889	-5.819	-4.256	0.375	-0.781	-1.157	-0.008
177	A	177	LEU	0	-0.012	-0.026	4.010	-0.277	-0.108	0.001	-0.028	-0.142	0.000
178	A	178	GLU	-1	-0.900	-0.952	2.359	-26.213	-22.185	7.169	-4.504	-6.693	-0.064
179	A	179	GLY	0	0.002	0.001	4.775	0.520	0.555	0.000	-0.006	-0.029	0.000
180	A	180	ASN	0	-0.022	-0.027	4.502	1.242	1.344	0.000	-0.009	-0.092	0.000
181	A	181	PHE	0	0.047	0.000	6.760	0.186	0.186	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.077	-0.033	5.882	0.282	0.282	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.039	0.004	9.904	-0.022	-0.022	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.036	-0.023	12.523	-0.113	-0.113	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.038	-0.004	14.369	-0.029	-0.029	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.022	0.008	14.123	-0.095	-0.095	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.724	-0.834	15.239	-0.639	-0.639	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.876	0.917	17.026	0.255	0.255	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.006	-0.001	20.675	0.013	0.013	0.000	0.000	0.000	0.000
190	A	190	THR	0	0.000	-0.014	21.962	0.016	0.016	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.020	-0.011	23.963	0.012	0.012	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.031	0.023	18.616	-0.014	-0.014	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.018	-0.009	22.350	0.010	0.010	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.027	0.017	20.620	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.017	0.010	20.778	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.019	-0.001	22.542	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.843	-0.905	20.366	0.295	0.295	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.025	-0.044	19.597	-0.010	-0.010	0.000	0.000	0.000	0.000
199	A	199	THR	0	0.002	0.001	20.363	0.021	0.021	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.027	-0.005	15.853	0.020	0.020	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.017	-0.027	18.808	0.001	0.001	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.011	0.003	15.813	-0.019	-0.019	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.014	0.003	15.470	0.051	0.051	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.003	0.020	19.164	-0.031	-0.031	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.004	-0.008	22.212	-0.025	-0.025	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.025	0.021	19.996	-0.019	-0.019	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.003	0.000	22.068	-0.022	-0.022	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.001	0.002	24.185	-0.028	-0.028	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.015	-0.033	24.257	-0.015	-0.015	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.032	0.016	24.688	-0.018	-0.018	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.011	-0.006	26.648	-0.023	-0.023	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.022	0.020	29.854	-0.019	-0.019	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.021	-0.004	26.282	-0.019	-0.019	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.071	-0.044	28.121	-0.023	-0.023	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.034	-0.011	31.978	-0.014	-0.014	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.791	-0.877	32.800	0.192	0.192	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.842	0.884	33.373	-0.209	-0.209	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.038	-0.022	35.144	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	219	PHE	0	-0.001	0.000	31.027	-0.008	-0.008	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.005	0.015	32.456	0.006	0.006	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.007	0.011	34.996	-0.010	-0.010	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.910	0.947	37.396	-0.144	-0.144	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.044	-0.017	36.211	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.066	0.005	33.126	0.014	0.014	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.046	-0.031	30.005	-0.008	-0.008	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.021	0.027	30.361	0.008	0.008	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.084	0.032	23.474	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.009	-0.018	27.122	0.016	0.016	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.829	-0.884	28.941	0.197	0.197	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.036	0.013	24.580	-0.006	-0.006	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.041	0.006	23.529	0.002	0.002	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.034	0.006	26.947	-0.008	-0.008	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.009	-0.005	30.187	-0.012	-0.012	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.008	-0.007	24.825	-0.007	-0.007	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.038	0.013	26.118	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.901	0.969	27.088	-0.159	-0.159	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.067	-0.059	28.604	-0.018	-0.018	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.030	-0.001	25.229	0.007	0.007	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.004	-0.006	23.096	0.010	0.010	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.886	-0.901	17.420	0.438	0.438	0.000	0.000	0.000	0.000
241	A	241	PRO	0	0.008	0.016	19.547	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.026	-0.014	19.603	0.051	0.051	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.039	0.007	17.336	-0.029	-0.029	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.008	-0.025	19.932	-0.025	-0.025	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.836	-0.908	14.847	0.833	0.833	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.029	-0.017	14.838	-0.026	-0.026	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.032	-0.023	17.911	-0.009	-0.009	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.829	-0.909	17.804	0.557	0.557	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.062	-0.031	13.722	0.003	0.003	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.033	-0.015	17.131	-0.009	-0.009	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.021	0.022	20.257	-0.048	-0.048	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.007	-0.019	18.574	-0.045	-0.045	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.032	0.021	21.085	-0.034	-0.034	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.045	-0.015	23.729	-0.040	-0.040	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.025	-0.015	25.116	-0.030	-0.030	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.029	-0.009	25.118	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.070	-0.061	27.433	-0.027	-0.027	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.015	0.020	29.457	-0.022	-0.022	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.011	0.011	29.856	-0.016	-0.016	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.058	0.044	28.633	0.029	0.029	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.065	0.030	23.683	-0.010	-0.010	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.017	-0.023	26.841	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.824	-0.899	29.005	0.234	0.234	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.017	0.018	27.055	-0.021	-0.021	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.056	-0.034	26.199	0.002	0.002	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.010	0.021	28.382	-0.013	-0.013	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.008	-0.011	31.226	-0.017	-0.017	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.014	-0.004	25.523	-0.010	-0.010	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.884	0.931	29.856	-0.207	-0.207	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.931	-0.982	31.631	0.162	0.162	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.020	-0.004	30.888	-0.012	-0.012	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.065	-0.023	27.843	-0.011	-0.011	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.078	-0.031	32.197	-0.010	-0.010	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.032	-0.015	35.619	-0.017	-0.017	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.007	0.017	35.011	-0.010	-0.010	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.023	-0.016	32.662	0.004	0.004	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.052	-0.028	36.422	0.000	0.000	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.018	0.010	38.965	-0.005	-0.005	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.900	0.966	37.797	-0.151	-0.151	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.007	-0.012	34.680	0.003	0.003	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.007	0.006	30.131	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.004	-0.002	27.718	0.007	0.007	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.041	-0.009	30.521	0.004	0.004	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.037	-0.036	28.624	-0.016	-0.016	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.012	-0.003	31.383	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.032	-0.011	27.061	-0.010	-0.010	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.008	-0.013	26.868	0.009	0.009	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.829	-0.894	24.046	0.283	0.283	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.716	-0.827	20.422	0.423	0.423	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.801	-0.893	18.114	0.440	0.440	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.043	-0.013	18.517	0.005	0.005	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.019	0.022	13.100	-0.021	-0.021	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.040	-0.007	15.605	-0.049	-0.049	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.033	0.020	12.458	-0.035	-0.035	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.790	-0.857	15.824	0.765	0.765	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.007	0.003	17.916	-0.061	-0.061	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.051	0.027	18.367	-0.046	-0.046	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.917	0.961	13.716	-0.906	-0.906	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.007	-0.010	19.381	-0.082	-0.082	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.075	-0.045	22.535	-0.047	-0.047	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.081	-0.029	21.163	-0.026	-0.026	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.002	0.013	23.434	-0.020	-0.020	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.057	-0.035	17.347	-0.008	-0.008	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.940	-0.964	19.303	0.451	0.451	0.000	0.000	0.000	0.000
305	A	510	HOH	0	-0.042	-0.037	2.421	-0.045	1.416	0.792	-1.100	-1.153	-0.010
306	A	547	HOH	0	-0.002	-0.022	15.890	-0.009	-0.009	0.000	0.000	0.000	0.000
307	A	552	HOH	0	-0.014	-0.020	25.610	-0.005	-0.005	0.000	0.000	0.000	0.000
308	A	570	HOH	0	-0.018	-0.027	17.632	-0.019	-0.019	0.000	0.000	0.000	0.000
309	A	575	HOH	0	-0.054	-0.047	32.295	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	577	HOH	0	-0.008	-0.032	28.145	-0.013	-0.013	0.000	0.000	0.000	0.000
311	A	581	HOH	0	-0.052	-0.033	13.611	0.034	0.034	0.000	0.000	0.000	0.000
312	A	586	HOH	0	0.024	0.025	35.949	0.002	0.002	0.000	0.000	0.000	0.000
313	A	592	HOH	0	-0.071	-0.052	21.033	0.007	0.007	0.000	0.000	0.000	0.000
314	A	596	HOH	0	0.007	0.012	2.638	-1.458	-0.838	0.203	-0.355	-0.467	-0.002
315	A	599	HOH	0	-0.023	-0.026	17.408	-0.025	-0.025	0.000	0.000	0.000	0.000
316	A	605	HOH	0	0.036	0.022	26.416	0.000	0.000	0.000	0.000	0.000	0.000
317	A	621	HOH	0	-0.035	-0.040	14.600	0.014	0.014	0.000	0.000	0.000	0.000
318	A	624	HOH	0	-0.038	-0.027	28.891	0.003	0.003	0.000	0.000	0.000	0.000
319	A	636	HOH	0	-0.010	-0.028	21.029	0.008	0.008	0.000	0.000	0.000	0.000
320	A	642	HOH	0	0.014	-0.008	13.880	0.029	0.029	0.000	0.000	0.000	0.000
321	A	646	HOH	0	-0.003	-0.008	19.629	-0.014	-0.014	0.000	0.000	0.000	0.000
322	A	660	HOH	0	-0.002	0.001	32.717	0.003	0.003	0.000	0.000	0.000	0.000
323	A	661	HOH	0	0.003	-0.004	19.922	-0.015	-0.015	0.000	0.000	0.000	0.000
324	A	663	HOH	0	-0.004	-0.006	12.477	-0.021	-0.021	0.000	0.000	0.000	0.000
325	A	668	HOH	0	-0.019	-0.015	22.024	0.016	0.016	0.000	0.000	0.000	0.000
326	A	679	HOH	0	0.008	-0.001	10.436	-0.047	-0.047	0.000	0.000	0.000	0.000
327	A	687	HOH	0	-0.035	-0.020	41.215	0.001	0.001	0.000	0.000	0.000	0.000
328	A	717	HOH	0	0.035	0.021	27.707	0.003	0.003	0.000	0.000	0.000	0.000
329	A	726	HOH	0	0.015	0.011	13.035	-0.062	-0.062	0.000	0.000	0.000	0.000
330	A	728	HOH	0	0.026	0.016	28.808	0.001	0.001	0.000	0.000	0.000	0.000
331	A	731	HOH	0	0.022	0.014	18.124	0.005	0.005	0.000	0.000	0.000	0.000
333	A	404	K1G	0	-0.003	-0.001	20.341	0.006	0.006	0.000	0.000	0.000	0.000

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