FMO DATABASE

FMODB ID: GQGZ1

Calculation Name: 5RGV-A-Xray170

Preferred Name:

Target Type:

Ligand Name: 2-(isoquinolin-4-yl)-n-phenylacetamide

ligand 3-letter code: UGG

PDB ID: 5RGV

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	370
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4592282.25419
FMO2-HF: Nuclear repulsion	4465367.638294
FMO2-HF: Total energy	-126914.615896
FMO2-MP2: Total energy	-127271.037422

3D Structure

Snapshot

Ligand structure

UGG

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.
-64.752	-56.090	65.500	-20.362	-53.797	-0.062

Interactive mode: IFIE and PIEDA for fragment #370(A:1001:UGG )

Summations of interaction energy for fragment #370(A:1001:UGG )

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.
-64.752	-56.09	65.5	-20.362	-53.797	0.062

Interaction energy analysis for fragmet #370(A:1001:UGG )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.063 / q_NPA : 0.035

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	0.002	0.018	33.970	-0.002	-0.002	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.028	-0.004	30.638	-0.004	-0.004	0.000	0.000	0.000	0.000
3	A	3	PHE	0	-0.008	-0.013	25.475	0.006	0.006	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.954	0.968	22.322	-0.176	-0.176	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.950	0.988	16.761	-0.539	-0.539	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.025	0.008	19.950	0.000	0.000	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.034	0.022	17.777	0.035	0.035	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.001	-0.011	19.722	-0.055	-0.055	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.035	0.009	20.228	0.009	0.009	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.010	-0.015	17.952	0.015	0.015	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.022	0.027	19.789	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.931	0.956	22.193	-0.170	-0.170	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.033	0.025	15.779	-0.023	-0.023	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.809	-0.896	17.817	0.146	0.146	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.039	-0.003	18.848	-0.034	-0.034	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.041	-0.018	18.121	-0.028	-0.028	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.051	0.007	12.152	0.003	0.003	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.001	0.003	15.461	-0.037	-0.037	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.001	-0.006	13.247	-0.017	-0.017	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.014	-0.012	12.351	0.039	0.039	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.002	-0.019	11.903	-0.124	-0.124	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.041	-0.008	11.940	0.157	0.157	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.013	0.000	12.346	-0.137	-0.137	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.027	-0.003	11.069	0.102	0.102	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.050	0.000	6.995	-0.144	-0.144	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.034	0.034	9.185	0.232	0.232	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.044	-0.009	6.018	-0.315	-0.315	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.060	-0.037	8.148	0.149	0.149	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.022	0.002	10.333	-0.083	-0.083	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.003	0.001	13.126	0.063	0.063	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.017	-0.020	15.597	-0.037	-0.037	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.002	0.007	19.045	0.030	0.030	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.792	-0.889	21.736	0.053	0.053	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.923	-0.953	24.377	-0.035	-0.035	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.011	0.001	19.444	-0.027	-0.027	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.007	-0.005	15.639	0.025	0.025	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.027	-0.028	14.938	-0.038	-0.038	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.018	-0.003	10.783	0.050	0.050	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.012	0.011	6.483	0.086	0.086	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.888	0.925	9.002	0.058	0.058	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.054	-0.028	3.671	-0.348	0.711	0.013	-0.209	-0.863	-0.001
42	A	42	VAL	0	-0.012	-0.010	6.803	-0.473	-0.473	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.053	-0.040	8.564	0.072	0.072	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.081	-0.016	7.251	0.249	0.249	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.028	0.021	8.663	-0.332	-0.332	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.047	-0.046	5.631	-0.039	-0.039	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.867	-0.942	5.908	-1.012	-1.012	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.852	-0.922	8.621	-0.676	-0.676	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.001	0.005	2.834	-2.654	-0.742	2.442	-1.071	-3.282	0.012
50	A	50	LEU	0	-0.007	0.017	4.620	-0.022	0.155	0.000	-0.012	-0.165	0.000
51	A	51	ASN	0	-0.098	-0.061	6.259	0.204	0.204	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.037	0.053	6.579	-0.015	-0.015	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.040	0.029	9.686	0.069	0.069	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.041	-0.038	5.909	-0.118	-0.118	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.933	-0.957	12.656	-0.116	-0.116	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.910	-0.954	16.126	-0.217	-0.217	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.076	-0.050	11.173	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.016	-0.017	15.105	-0.038	-0.038	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.024	0.026	16.633	0.013	0.013	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.867	0.944	18.444	0.297	0.297	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.886	0.968	14.287	0.677	0.677	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.007	-0.005	19.039	0.056	0.056	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.035	0.019	20.353	-0.044	-0.044	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.064	0.058	21.044	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.037	-0.011	17.932	0.004	0.004	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.005	0.009	13.964	-0.078	-0.078	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.014	0.016	16.691	0.063	0.063	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.029	0.031	16.608	-0.053	-0.053	0.000	0.000	0.000	0.000
69	A	69	GLN	0	0.001	-0.004	17.608	0.002	0.002	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.056	0.038	18.221	0.007	0.007	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.007	0.003	19.945	0.011	0.011	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.002	-0.021	21.018	-0.031	-0.031	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.041	-0.003	23.595	-0.010	-0.010	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.033	-0.017	20.692	-0.034	-0.034	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.010	0.011	20.701	0.020	0.020	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.951	1.012	22.967	0.117	0.117	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.023	0.016	19.832	0.022	0.022	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.023	-0.015	23.145	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.033	-0.016	23.481	0.017	0.017	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.009	0.010	18.610	-0.022	-0.022	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.042	-0.004	19.089	0.028	0.028	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.021	0.024	13.986	-0.056	-0.056	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.013	0.011	15.798	0.018	0.018	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.030	-0.016	14.283	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	85	CYS	0	0.000	-0.010	8.899	-0.068	-0.068	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.005	0.014	9.950	-0.150	-0.150	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.002	0.002	12.511	0.014	0.014	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.924	0.973	14.591	0.020	0.020	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.001	-0.009	15.437	-0.012	-0.012	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.955	0.994	19.157	0.088	0.088	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.001	-0.012	21.369	-0.027	-0.027	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.877	-0.959	24.106	-0.096	-0.096	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.065	-0.018	26.379	0.013	0.013	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.025	-0.004	25.745	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.007	-0.005	21.703	-0.016	-0.016	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.016	0.032	25.300	0.017	0.017	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.906	0.953	24.248	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.018	0.021	23.781	0.021	0.021	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.019	0.007	22.371	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.961	0.971	25.348	-0.118	-0.118	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.038	-0.029	21.699	0.026	0.026	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.971	0.980	22.651	-0.235	-0.235	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.013	0.018	18.790	0.036	0.036	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.020	-0.019	19.378	-0.024	-0.024	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.852	0.916	15.347	-0.575	-0.575	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.044	-0.023	15.501	-0.045	-0.045	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.028	0.003	18.958	0.032	0.032	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.018	0.013	18.424	0.039	0.039	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.032	0.005	18.994	-0.081	-0.081	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.026	-0.020	19.918	-0.052	-0.052	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.020	-0.033	17.888	0.084	0.084	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.019	-0.007	11.815	-0.047	-0.047	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.020	0.020	15.728	0.026	0.026	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.007	0.011	9.217	0.034	0.034	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.006	0.019	12.577	-0.116	-0.116	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.034	0.036	8.759	0.111	0.111	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.050	-0.006	9.293	-0.308	-0.308	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.052	0.028	6.325	0.219	0.219	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.006	-0.004	10.771	-0.120	-0.120	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.046	0.024	12.435	0.010	0.010	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.062	-0.015	14.247	0.044	0.044	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.037	-0.014	13.693	0.048	0.048	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.053	-0.025	11.503	-0.063	-0.063	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.005	-0.003	13.103	-0.064	-0.064	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.013	-0.001	13.229	0.117	0.117	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.000	0.007	7.900	-0.030	-0.030	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.029	0.030	14.530	0.099	0.099	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.069	-0.021	12.637	0.076	0.076	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.046	0.014	14.862	-0.085	-0.085	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.021	0.038	12.413	0.204	0.204	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.749	0.846	13.881	-1.003	-1.003	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.025	0.012	16.382	0.037	0.037	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.040	0.022	15.079	0.073	0.073	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.024	-0.038	14.377	0.081	0.081	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.022	-0.032	10.859	0.138	0.138	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.012	-0.006	8.332	-0.357	-0.357	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.945	0.976	9.037	-0.423	-0.423	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.028	0.017	7.505	-0.319	-0.319	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.056	-0.031	6.172	-0.625	-0.625	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.003	-0.016	2.833	-1.726	0.001	1.217	-0.703	-2.242	0.006
141	A	141	LEU	0	0.051	0.034	2.207	-10.420	-8.967	5.011	-2.222	-4.242	-0.014
142	A	142	ASN	0	0.029	0.013	2.741	-4.815	0.851	4.127	-2.195	-7.597	0.011
143	A	143	GLY	0	0.023	0.008	3.855	-1.217	-1.005	0.133	0.463	-0.808	0.004
144	A	144	SER	0	-0.021	-0.014	3.512	-0.108	0.786	0.049	-0.258	-0.686	0.001
145	A	145	CYS	0	-0.061	0.043	2.392	-0.290	-2.599	7.304	-2.047	-2.948	0.007
146	A	146	GLY	0	0.067	0.019	5.050	-0.373	-0.281	0.000	-0.014	-0.077	0.000
147	A	147	SER	0	-0.057	-0.048	7.253	-0.134	-0.134	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.022	-0.015	8.754	0.214	0.214	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.008	-0.017	11.400	0.041	0.041	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.013	-0.023	13.202	-0.111	-0.111	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.045	0.016	16.969	0.012	0.012	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.044	-0.016	20.477	-0.020	-0.020	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.942	-0.959	23.648	0.214	0.214	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.061	0.034	27.179	-0.021	-0.021	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.938	-0.981	27.903	0.138	0.138	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.090	-0.036	26.249	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.002	0.002	19.758	0.021	0.021	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.021	-0.013	21.148	-0.023	-0.023	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.018	-0.005	15.922	0.051	0.051	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.030	0.014	14.951	-0.040	-0.040	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.033	0.026	6.273	-0.230	-0.230	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.031	0.042	8.758	-0.159	-0.159	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.021	-0.002	1.871	-10.882	-17.944	17.756	-4.795	-5.899	0.029
164	A	164	HIS	1	0.759	0.874	4.839	-1.480	-1.480	0.000	0.000	0.000	0.000
165	A	165	MET	0	-0.031	-0.016	2.028	-10.645	-7.169	7.994	-4.114	-7.356	0.006
166	A	166	GLU	-1	-0.819	-0.899	1.936	-16.100	-14.102	9.920	-3.250	-8.668	0.011
167	A	167	LEU	0	-0.030	-0.013	3.720	0.722	1.510	0.024	-0.143	-0.669	0.001
168	A	168	PRO	0	0.027	-0.005	6.400	-0.734	-0.734	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.034	-0.027	8.375	-0.556	-0.556	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.034	0.034	6.553	-0.550	-0.550	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.047	-0.004	6.465	-0.296	-0.296	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.009	-0.001	2.967	1.393	2.958	0.236	-0.465	-1.335	0.003
173	A	173	ALA	0	0.031	0.013	5.687	-1.520	-1.520	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.014	-0.014	5.880	0.539	0.539	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.056	-0.024	8.222	-0.222	-0.222	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.721	-0.831	11.474	0.558	0.558	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.036	-0.044	13.900	-0.049	-0.049	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.972	-0.972	15.739	0.154	0.154	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.022	-0.009	12.782	-0.059	-0.059	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.010	-0.013	12.441	-0.027	-0.027	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.030	-0.010	5.618	0.013	0.013	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.076	-0.032	11.754	-0.183	-0.183	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.032	0.000	12.319	0.250	0.250	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.047	-0.023	12.338	-0.105	-0.105	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.019	0.001	7.618	0.007	0.007	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.026	0.009	6.370	-0.255	-0.255	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.700	-0.838	4.079	-0.355	-0.169	0.000	-0.021	-0.165	0.000
188	A	188	ARG	1	0.913	0.950	3.726	-0.848	-0.235	0.012	-0.179	-0.445	-0.001
189	A	189	GLN	0	0.024	-0.001	1.968	-5.784	-4.908	8.940	-4.208	-5.608	-0.012
190	A	190	THR	0	-0.006	-0.014	2.540	5.204	-0.300	0.264	5.443	-0.204	-0.003
191	A	191	ALA	0	-0.022	-0.009	6.061	0.555	0.555	0.000	0.000	0.000	0.000
192	A	192	GLN	0	-0.001	0.007	4.607	-0.169	-0.091	0.000	-0.002	-0.075	0.000
193	A	193	ALA	0	0.011	0.004	9.255	0.227	0.227	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.015	0.014	12.468	-0.023	-0.023	0.000	0.000	0.000	0.000
195	A	195	GLY	0	-0.002	-0.005	13.740	-0.141	-0.141	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.026	-0.001	17.405	0.078	0.078	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.859	-0.928	16.739	0.924	0.924	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.043	-0.028	18.865	-0.048	-0.048	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.004	-0.001	20.644	0.044	0.044	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.024	-0.002	19.209	-0.039	-0.039	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.008	-0.049	23.705	-0.018	-0.018	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.029	0.015	26.532	-0.022	-0.022	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.018	0.022	21.806	-0.054	-0.054	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.001	0.031	24.873	-0.020	-0.020	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.002	-0.006	26.723	-0.025	-0.025	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.020	0.017	27.619	-0.022	-0.022	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.007	0.003	25.705	-0.016	-0.016	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.005	0.004	28.041	-0.019	-0.019	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.002	-0.019	31.228	-0.014	-0.014	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.023	0.014	29.287	-0.014	-0.014	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.009	0.000	30.782	-0.015	-0.015	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.030	-0.011	32.183	-0.014	-0.014	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.046	-0.022	33.809	-0.012	-0.012	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.065	-0.047	31.790	-0.017	-0.017	0.000	0.000	0.000	0.000
215	A	215	GLY	0	0.003	0.011	34.734	-0.006	-0.006	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.829	-0.915	32.397	0.144	0.144	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.950	0.952	35.406	-0.116	-0.116	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.026	-0.016	32.502	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	219	PHE	0	-0.016	-0.011	33.501	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.011	0.015	36.791	0.003	0.003	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.018	0.015	39.386	-0.010	-0.010	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.913	0.946	42.005	-0.099	-0.099	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.027	-0.011	41.666	-0.006	-0.006	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.070	-0.002	42.194	0.006	0.006	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.018	-0.005	38.406	0.001	0.001	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.024	0.030	41.264	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.075	0.032	36.118	0.005	0.005	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.005	-0.014	37.545	0.018	0.018	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.839	-0.897	38.790	0.174	0.174	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.031	0.012	31.563	0.006	0.006	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.046	0.002	33.943	0.021	0.021	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.044	-0.003	34.082	0.013	0.013	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.022	-0.007	33.500	0.006	0.006	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.003	-0.002	30.405	0.011	0.011	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.026	0.006	29.750	0.022	0.022	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.905	0.972	30.008	-0.205	-0.205	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.028	-0.025	28.365	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.016	0.001	24.363	0.022	0.022	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.016	0.013	24.756	0.042	0.042	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.900	-0.924	24.160	0.482	0.482	0.000	0.000	0.000	0.000
241	A	241	PRO	0	0.004	0.025	27.131	-0.028	-0.028	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.003	0.003	30.291	0.011	0.011	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.018	-0.015	31.714	-0.021	-0.021	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.012	-0.026	34.080	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.837	-0.908	32.262	0.243	0.243	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.009	-0.001	27.922	-0.014	-0.014	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.030	-0.013	32.323	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.848	-0.933	35.706	0.184	0.184	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.049	-0.027	29.687	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.052	-0.025	30.791	0.001	0.001	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.032	0.028	34.095	-0.011	-0.011	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.012	-0.011	35.038	-0.011	-0.011	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.032	0.022	31.143	-0.007	-0.007	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.057	-0.030	35.838	-0.011	-0.011	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.024	-0.020	38.575	-0.009	-0.009	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.039	-0.027	36.256	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.065	-0.046	36.874	-0.007	-0.007	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.003	0.021	40.024	-0.007	-0.007	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.037	-0.004	38.678	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.065	0.040	39.721	0.010	0.010	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.050	0.017	35.692	0.003	0.003	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.012	-0.009	37.384	0.007	0.007	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.772	-0.858	39.567	0.140	0.140	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.016	0.012	34.223	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.060	-0.031	34.931	0.012	0.012	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.026	0.031	35.930	0.005	0.005	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.026	0.004	36.116	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.007	0.004	29.504	0.001	0.001	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.860	0.921	33.029	-0.161	-0.161	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.897	-0.950	35.184	0.153	0.153	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.024	-0.009	31.422	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.051	-0.016	28.721	0.003	0.003	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.080	-0.042	31.911	0.003	0.003	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.060	-0.027	34.954	-0.010	-0.010	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.029	0.034	31.347	-0.008	-0.008	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.017	-0.015	28.853	-0.005	-0.005	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.062	-0.033	32.255	-0.016	-0.016	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.025	0.018	31.945	-0.009	-0.009	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.873	0.949	32.674	-0.138	-0.138	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.022	-0.019	28.932	0.008	0.008	0.000	0.000	0.000	0.000
281	A	281	ILE	0	0.011	0.020	28.839	-0.009	-0.009	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.025	-0.013	27.503	0.013	0.013	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.021	0.002	26.629	0.009	0.009	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.040	-0.041	23.155	-0.007	-0.007	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.022	-0.009	24.882	-0.009	-0.009	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.040	-0.011	20.671	0.000	0.000	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.006	-0.015	24.990	-0.004	-0.004	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.820	-0.842	20.784	0.400	0.400	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.768	-0.861	19.834	0.578	0.578	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.851	-0.939	15.669	0.885	0.885	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.018	-0.004	19.983	0.005	0.005	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.005	0.017	22.437	-0.030	-0.030	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.035	-0.013	24.918	-0.020	-0.020	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.010	0.012	26.557	-0.021	-0.021	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.763	-0.849	22.636	0.417	0.417	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.003	0.005	25.982	-0.018	-0.018	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.052	0.025	28.652	-0.018	-0.018	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.940	0.984	24.408	-0.327	-0.327	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.002	-0.019	24.711	-0.031	-0.031	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.074	-0.048	28.978	-0.016	-0.016	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.063	-0.027	32.315	-0.014	-0.014	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.014	0.007	31.570	-0.010	-0.010	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.062	-0.036	29.975	-0.006	-0.006	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.937	-0.960	29.334	0.189	0.189	0.000	0.000	0.000	0.000
305	A	1101	HOH	0	-0.018	-0.037	21.351	-0.011	-0.011	0.000	0.000	0.000	0.000
306	A	1103	HOH	0	-0.008	-0.036	11.936	0.012	0.012	0.000	0.000	0.000	0.000
307	A	1104	HOH	0	-0.018	-0.047	19.804	0.002	0.002	0.000	0.000	0.000	0.000
308	A	1108	HOH	0	-0.073	-0.090	27.899	0.000	0.000	0.000	0.000	0.000	0.000
309	A	1110	HOH	0	-0.020	-0.028	24.969	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	1113	HOH	0	-0.037	-0.037	22.238	0.011	0.011	0.000	0.000	0.000	0.000
311	A	1115	HOH	0	-0.052	-0.038	23.683	-0.012	-0.012	0.000	0.000	0.000	0.000
312	A	1116	HOH	0	-0.053	-0.061	43.687	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	1118	HOH	0	-0.012	-0.038	24.141	0.011	0.011	0.000	0.000	0.000	0.000
314	A	1119	HOH	0	-0.019	-0.033	5.740	0.113	0.113	0.000	0.000	0.000	0.000
315	A	1122	HOH	0	-0.007	-0.017	10.565	0.156	0.156	0.000	0.000	0.000	0.000
316	A	1123	HOH	0	-0.025	-0.024	23.673	0.000	0.000	0.000	0.000	0.000	0.000
317	A	1124	HOH	0	0.008	-0.018	15.509	0.031	0.031	0.000	0.000	0.000	0.000
318	A	1125	HOH	0	-0.025	-0.020	13.150	0.087	0.087	0.000	0.000	0.000	0.000
319	A	1128	HOH	0	-0.025	-0.021	20.869	-0.010	-0.010	0.000	0.000	0.000	0.000
320	A	1129	HOH	0	-0.017	-0.014	43.982	0.002	0.002	0.000	0.000	0.000	0.000
321	A	1132	HOH	0	-0.008	-0.019	20.315	0.015	0.015	0.000	0.000	0.000	0.000
322	A	1135	HOH	0	0.021	-0.012	24.997	0.001	0.001	0.000	0.000	0.000	0.000
323	A	1136	HOH	0	-0.051	-0.045	22.616	-0.005	-0.005	0.000	0.000	0.000	0.000
324	A	1137	HOH	0	0.005	0.011	22.790	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	1138	HOH	0	-0.017	-0.017	17.350	0.028	0.028	0.000	0.000	0.000	0.000
326	A	1139	HOH	0	0.022	-0.004	24.614	-0.010	-0.010	0.000	0.000	0.000	0.000
327	A	1144	HOH	0	-0.028	-0.023	23.408	0.001	0.001	0.000	0.000	0.000	0.000
328	A	1145	HOH	0	-0.010	-0.010	22.662	-0.007	-0.007	0.000	0.000	0.000	0.000
329	A	1147	HOH	0	-0.029	-0.034	41.292	0.000	0.000	0.000	0.000	0.000	0.000
330	A	1150	HOH	0	0.011	0.014	17.346	0.005	0.005	0.000	0.000	0.000	0.000
331	A	1153	HOH	0	-0.015	-0.033	21.386	-0.016	-0.016	0.000	0.000	0.000	0.000
332	A	1154	HOH	0	-0.005	0.006	23.793	-0.012	-0.012	0.000	0.000	0.000	0.000
333	A	1155	HOH	0	-0.033	-0.014	39.367	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	1156	HOH	0	-0.005	0.000	20.691	-0.005	-0.005	0.000	0.000	0.000	0.000
335	A	1157	HOH	0	-0.045	-0.025	22.203	-0.007	-0.007	0.000	0.000	0.000	0.000
336	A	1159	HOH	0	-0.009	-0.010	14.619	0.001	0.001	0.000	0.000	0.000	0.000
337	A	1169	HOH	0	0.039	-0.011	2.972	0.476	1.241	0.058	-0.360	-0.463	0.002
338	A	1170	HOH	0	-0.006	-0.007	8.715	0.002	0.002	0.000	0.000	0.000	0.000
339	A	1171	HOH	0	-0.013	-0.010	17.680	-0.018	-0.018	0.000	0.000	0.000	0.000
340	A	1175	HOH	0	0.040	0.022	12.474	0.018	0.018	0.000	0.000	0.000	0.000
341	A	1176	HOH	0	0.012	-0.002	11.814	0.014	0.014	0.000	0.000	0.000	0.000
342	A	1177	HOH	0	-0.016	-0.027	23.230	0.007	0.007	0.000	0.000	0.000	0.000
343	A	1179	HOH	0	0.014	0.005	17.418	-0.023	-0.023	0.000	0.000	0.000	0.000
344	A	1180	HOH	0	0.025	0.016	30.550	0.002	0.002	0.000	0.000	0.000	0.000
345	A	1181	HOH	0	-0.008	-0.025	36.294	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	1182	HOH	0	0.035	0.022	17.024	0.008	0.008	0.000	0.000	0.000	0.000
347	A	1188	HOH	0	0.034	0.019	19.632	-0.003	-0.003	0.000	0.000	0.000	0.000
348	A	1189	HOH	0	0.041	0.019	19.391	-0.007	-0.007	0.000	0.000	0.000	0.000
349	A	1190	HOH	0	0.029	0.022	10.495	-0.051	-0.051	0.000	0.000	0.000	0.000
350	A	1192	HOH	0	-0.032	-0.024	17.900	0.001	0.001	0.000	0.000	0.000	0.000
351	A	1193	HOH	0	-0.032	-0.015	11.076	-0.053	-0.053	0.000	0.000	0.000	0.000
352	A	1194	HOH	0	0.004	0.015	44.019	0.000	0.000	0.000	0.000	0.000	0.000
353	A	1197	HOH	0	0.023	0.037	27.599	-0.003	-0.003	0.000	0.000	0.000	0.000
354	A	1198	HOH	0	0.023	0.015	41.844	0.002	0.002	0.000	0.000	0.000	0.000
355	A	1200	HOH	0	0.042	0.025	41.042	0.000	0.000	0.000	0.000	0.000	0.000
356	A	1201	HOH	0	0.007	0.005	21.931	-0.010	-0.010	0.000	0.000	0.000	0.000
357	A	1204	HOH	0	0.025	0.014	27.091	0.002	0.002	0.000	0.000	0.000	0.000
358	A	1208	HOH	0	-0.009	-0.004	7.227	0.001	0.001	0.000	0.000	0.000	0.000
359	A	1210	HOH	0	0.036	0.017	24.362	-0.008	-0.008	0.000	0.000	0.000	0.000
360	A	1213	HOH	0	-0.026	-0.011	34.214	0.000	0.000	0.000	0.000	0.000	0.000
361	A	1216	HOH	0	0.023	0.011	23.009	0.014	0.014	0.000	0.000	0.000	0.000
362	A	1231	HOH	0	-0.011	-0.008	27.156	0.004	0.004	0.000	0.000	0.000	0.000
363	A	1235	HOH	0	-0.008	-0.002	21.168	-0.011	-0.011	0.000	0.000	0.000	0.000
364	A	1236	HOH	0	0.003	0.001	32.200	-0.004	-0.004	0.000	0.000	0.000	0.000
365	A	1246	HOH	0	0.027	0.009	19.331	0.014	0.014	0.000	0.000	0.000	0.000
366	A	1257	HOH	0	0.013	0.025	25.928	0.002	0.002	0.000	0.000	0.000	0.000
367	A	1261	HOH	0	-0.044	-0.034	20.297	0.009	0.009	0.000	0.000	0.000	0.000
368	A	1272	HOH	0	-0.011	-0.008	26.425	-0.010	-0.010	0.000	0.000	0.000	0.000
369	A	1274	HOH	0	-0.010	-0.012	41.440	0.001	0.001	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #370(A:1001:UGG )