FMO DATABASE

FMODB ID: KR523

Calculation Name: 7JU7-A-Xray89

Preferred Name:

Target Type:

Ligand Name: masitinib

ligand 3-letter code: G65

PDB ID: 7JU7

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2020-09-16

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 receptor.
Procedure	Auto-FMO protocol ver. 1.20200406

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	359
LigandCharge	CYM=-1,G65=2
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4578862.616726
FMO2-HF: Nuclear repulsion	4451742.230618
FMO2-HF: Total energy	-127120.386108
FMO2-MP2: Total energy	-127477.157781

3D Structure

Snapshot

Ligand structure

G65

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.
-405.928	-383.934	101.682	-40.549	-83.133	0.239

Interactive mode: IFIE and PIEDA for fragment #359(A:401:G65 )

Summations of interaction energy for fragment #359(A:401:G65 )

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.
-405.928	-383.934	101.682	-40.549	-83.133	-0.239

Interaction energy analysis for fragmet #359(A:401:G65 )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.761 / q_NPA : 1.906

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	0.012	0.007	33.838	0.300	0.300	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.059	-0.029	30.312	-0.209	-0.209	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.019	0.001	25.275	-0.029	-0.029	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.914	0.945	22.768	18.258	18.258	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.871	0.944	17.605	21.601	21.601	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.028	0.007	20.065	-0.357	-0.357	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.041	0.025	17.493	-0.182	-0.182	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.017	-0.017	19.480	0.971	0.971	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.015	-0.001	20.167	-0.660	-0.660	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.023	-0.010	18.043	0.073	0.073	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.043	0.038	19.786	-0.651	-0.651	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.902	0.944	22.112	19.637	19.637	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.033	0.026	15.836	-0.244	-0.244	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.820	-0.895	17.683	-25.689	-25.689	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.031	0.007	18.717	-0.612	-0.612	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.042	-0.025	18.068	0.643	0.643	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.033	0.018	12.035	-0.753	-0.753	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.008	-0.001	14.979	1.120	1.120	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.019	0.010	13.007	-2.900	-2.900	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.028	-0.023	10.726	2.088	2.088	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.002	-0.014	7.529	-2.403	-2.403	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.035	-0.011	6.862	3.931	3.931	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.007	0.013	3.349	-9.100	-8.738	0.014	-0.084	-0.292	0.000
24	A	24	THR	0	-0.020	-0.037	2.163	-12.994	-11.916	6.620	-2.456	-5.242	-0.032
25	A	25	THR	0	-0.024	0.009	2.390	-5.441	-2.902	1.223	-0.929	-2.833	-0.009
26	A	26	THR	0	0.039	0.018	4.800	4.652	4.805	0.000	-0.014	-0.139	0.000
27	A	27	LEU	0	-0.039	-0.005	5.341	-2.972	-2.972	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.034	-0.018	7.529	7.355	7.355	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.027	0.001	9.973	-2.564	-2.564	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.009	0.001	12.684	1.692	1.692	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.029	-0.017	15.360	0.148	0.148	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.001	-0.004	18.831	1.054	1.054	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.794	-0.897	21.372	-22.769	-22.769	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.849	-0.898	23.600	-24.075	-24.075	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.007	-0.003	18.155	-0.677	-0.677	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.009	-0.006	14.699	0.026	0.026	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.029	0.017	13.652	-0.625	-0.625	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.006	-0.001	9.782	-0.030	-0.030	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.050	0.026	5.153	2.611	2.611	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.839	0.898	6.656	44.295	44.295	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.015	-0.012	2.461	-7.429	-1.565	9.475	-3.402	-11.938	-0.010
42	A	42	VAL	0	0.020	0.011	3.739	-9.208	-8.190	0.008	-0.297	-0.729	-0.001
43	A	43	ILE	0	-0.048	-0.030	5.211	-2.783	-2.783	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.061	-0.019	2.532	2.946	4.801	0.260	-0.419	-1.696	-0.002
45	A	45	THR	0	-0.030	-0.065	2.095	-21.253	-18.041	10.860	-5.457	-8.616	-0.028
46	A	46	SER	0	-0.038	-0.038	2.207	3.898	2.752	6.133	2.069	-7.056	-0.002
47	A	47	GLU	-1	-0.877	-0.937	3.212	-71.852	-69.947	0.231	-0.443	-1.694	-0.003
48	A	48	ASP	-1	-0.822	-0.880	5.563	-56.611	-56.611	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.041	-0.017	3.094	0.309	2.169	0.092	-0.338	-1.614	0.001
50	A	50	LEU	0	-0.008	-0.009	4.361	2.597	2.777	0.000	-0.010	-0.171	0.000
51	A	51	ASN	0	-0.028	-0.020	7.828	1.043	1.043	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.017	0.034	4.740	1.849	1.948	0.000	-0.005	-0.094	0.000
53	A	53	ASN	0	0.039	0.015	7.756	1.517	1.517	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.032	-0.038	3.216	-1.751	-1.194	0.017	-0.109	-0.466	0.000
55	A	55	GLU	-1	-0.938	-0.959	9.860	-29.742	-29.742	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.816	-0.898	12.888	-34.165	-34.165	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.061	-0.032	7.337	-0.265	-0.265	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.018	-0.015	11.033	-1.259	-1.259	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.011	0.018	13.083	1.025	1.025	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.784	0.883	11.401	38.184	38.184	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.847	0.952	6.317	57.520	57.520	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.019	0.002	12.366	3.342	3.342	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.025	0.015	13.471	-2.638	-2.638	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.016	0.004	13.124	-0.380	-0.380	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.049	-0.021	9.206	-0.157	-0.157	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.028	0.013	9.367	-4.528	-4.528	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.003	0.016	11.011	3.137	3.137	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.044	0.014	12.666	-2.120	-2.120	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.011	-0.007	14.540	0.238	0.238	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.067	0.031	17.636	-1.012	-1.012	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.018	0.015	19.653	1.509	1.509	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.039	-0.026	20.420	-1.872	-1.872	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.000	0.002	21.940	0.795	0.795	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.032	-0.012	17.099	-1.236	-1.236	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.008	0.000	18.795	1.333	1.333	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.964	0.990	18.320	23.878	23.878	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.024	0.010	15.447	0.698	0.698	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.079	-0.053	18.508	0.521	0.521	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.003	0.002	19.746	1.160	1.160	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.031	-0.024	15.630	-1.524	-1.524	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.010	-0.004	17.018	1.108	1.108	0.000	0.000	0.000	0.000
82	A	82	MET	0	-0.004	0.003	11.497	-2.884	-2.884	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.062	-0.028	13.397	2.675	2.675	0.000	0.000	0.000	0.000
84	A	84	ASN	0	0.008	0.016	12.121	-0.688	-0.688	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.046	-0.014	6.676	-1.187	-1.187	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.017	0.018	7.884	-4.418	-4.418	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.024	-0.017	10.292	1.647	1.647	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.923	0.971	12.582	28.677	28.677	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.021	0.014	13.043	0.706	0.706	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.836	0.913	17.338	24.587	24.587	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.011	-0.014	19.414	-0.653	-0.653	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.883	-0.949	21.898	-23.679	-23.679	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.022	-0.010	24.552	1.333	1.333	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.009	-0.007	24.989	-0.887	-0.887	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.004	-0.010	21.534	1.245	1.245	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.002	0.003	25.109	0.491	0.491	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.819	0.901	22.764	25.044	25.044	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.008	0.024	23.594	-0.799	-0.799	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.024	-0.001	22.358	0.978	0.978	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.950	0.975	25.429	18.107	18.107	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.083	-0.050	21.511	-0.582	-0.582	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.936	0.955	22.869	20.327	20.327	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.002	0.017	18.054	-0.854	-0.854	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.005	0.005	19.507	0.895	0.895	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.843	0.899	13.692	27.503	27.503	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.012	0.001	16.051	1.309	1.309	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.042	0.015	18.803	-0.535	-0.535	0.000	0.000	0.000	0.000
108	A	108	PRO	0	-0.015	-0.009	18.593	-0.251	-0.251	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.044	0.023	19.544	1.029	1.029	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.063	-0.025	20.552	0.889	0.889	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.037	-0.034	17.962	-1.089	-1.089	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.016	-0.003	12.169	0.131	0.131	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.012	0.017	15.801	0.071	0.071	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.032	0.023	9.250	-0.755	-0.755	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.001	0.003	12.582	1.155	1.155	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.046	0.046	8.366	-2.011	-2.011	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.051	-0.014	9.066	3.044	3.044	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.019	-0.006	6.058	-4.248	-4.248	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.008	-0.004	10.453	0.333	0.333	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.035	0.021	11.899	1.983	1.983	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.067	-0.026	13.605	2.933	2.933	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.022	-0.037	13.462	-1.294	-1.294	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.041	-0.012	11.257	1.378	1.378	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.029	0.012	12.771	1.431	1.431	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.031	-0.011	12.932	-1.164	-1.164	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.011	-0.013	7.376	1.090	1.090	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.005	-0.011	14.305	-1.037	-1.037	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.015	0.002	11.366	-1.047	-1.047	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.048	0.029	14.107	1.027	1.027	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.029	0.016	13.269	-1.733	-1.733	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.733	0.826	14.266	25.644	25.644	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.029	0.021	16.804	-0.631	-0.631	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.060	0.005	15.246	-0.548	-0.548	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.000	-0.003	13.986	-1.288	-1.288	0.000	0.000	0.000	0.000
135	A	135	THR	0	0.006	0.010	11.054	-2.010	-2.010	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.008	-0.007	8.725	2.068	2.068	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.900	0.960	9.195	24.594	24.594	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.037	0.025	7.384	1.604	1.604	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.023	-0.021	6.318	-0.615	-0.615	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.003	0.012	2.614	0.062	1.593	0.703	-0.645	-1.588	0.004
141	A	141	LEU	0	0.065	0.037	2.643	-7.549	-5.650	0.830	-1.026	-1.703	-0.013
142	A	142	ASN	0	0.048	0.012	2.837	-11.044	-8.060	0.973	-1.000	-2.957	-0.003
143	A	143	GLY	0	0.021	0.014	4.608	4.928	5.312	0.005	-0.046	-0.343	0.000
144	A	144	SER	0	0.021	0.017	3.178	2.187	3.430	0.284	-0.439	-1.089	0.002
145	A	145	CYM	-1	-0.824	-0.862	1.910	-120.058	-133.094	34.341	-13.658	-7.647	-0.091
146	A	146	GLY	0	0.023	-0.007	4.370	5.063	5.323	0.000	-0.071	-0.189	0.000
147	A	147	SER	0	-0.065	-0.027	6.923	5.729	5.729	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.003	-0.015	8.781	-1.126	-1.126	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.023	-0.019	11.447	0.980	0.980	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.044	-0.040	13.562	0.528	0.528	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.057	0.021	17.312	0.686	0.686	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.054	-0.022	20.790	-0.254	-0.254	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.913	-0.948	23.837	-17.649	-17.649	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.023	0.010	27.375	0.185	0.185	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.912	-0.961	28.415	-18.363	-18.363	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.024	-0.003	25.381	-0.585	-0.585	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.019	0.018	19.908	0.050	0.050	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.020	-0.011	21.544	-0.023	-0.023	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.047	0.010	16.170	-0.435	-0.435	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.007	0.027	15.503	0.808	0.808	0.000	0.000	0.000	0.000
161	A	161	TYR	0	0.006	0.029	6.901	0.310	0.310	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.013	0.026	8.325	0.105	0.105	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.011	-0.013	1.912	-10.460	-14.951	12.844	-3.710	-4.643	0.034
164	A	164	HIS	0	-0.014	-0.003	2.731	-10.663	-9.386	0.149	-0.353	-1.073	0.000
165	A	165	MET	0	0.007	-0.001	2.009	-39.895	-36.151	9.364	-5.351	-7.756	-0.055
166	A	166	GLU	-1	-0.842	-0.913	2.746	-58.582	-54.159	4.037	-2.146	-6.315	-0.015
167	A	167	LEU	0	-0.026	-0.004	4.724	-1.590	-1.163	0.004	-0.050	-0.380	0.000
168	A	168	PRO	0	0.041	0.007	7.318	0.229	0.229	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.058	-0.028	9.388	0.305	0.305	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.031	0.027	6.529	1.956	1.956	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.055	0.003	6.656	-0.261	-0.261	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.058	-0.046	3.084	-0.333	0.630	0.048	-0.242	-0.769	0.000
173	A	173	ALA	0	0.056	0.019	6.558	4.171	4.171	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.014	-0.003	6.404	-6.940	-6.940	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.031	-0.003	7.436	1.960	1.960	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.710	-0.811	9.825	-29.947	-29.947	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.017	-0.022	12.131	-2.089	-2.089	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.864	-0.894	14.304	-26.436	-26.436	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.012	0.009	10.766	-0.012	-0.012	0.000	0.000	0.000	0.000
180	A	180	ASN	0	0.006	-0.003	10.564	-1.989	-1.989	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.055	0.005	4.127	-0.452	-0.270	0.001	-0.019	-0.165	0.000
182	A	182	TYR	0	-0.047	-0.001	10.252	3.693	3.693	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.083	0.034	11.317	-1.644	-1.644	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.068	-0.020	11.719	-0.896	-0.896	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.011	-0.006	7.249	-0.359	-0.359	0.000	0.000	0.000	0.000
186	A	186	VAL	0	-0.024	-0.015	6.195	1.123	1.123	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.715	-0.788	2.161	-55.756	-55.188	2.506	-1.242	-1.833	-0.002
188	A	188	ARG	1	0.944	0.971	2.781	36.701	36.410	0.661	1.317	-1.687	-0.014
189	A	189	GLN	0	0.002	0.008	3.774	0.762	1.098	-0.001	0.030	-0.365	0.000
190	A	190	THR	0	-0.026	-0.021	6.114	4.073	4.073	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.005	0.002	8.903	-1.496	-1.496	0.000	0.000	0.000	0.000
192	A	192	GLN	0	-0.009	0.009	5.316	3.973	3.973	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.036	-0.002	9.957	-1.658	-1.658	0.000	0.000	0.000	0.000
194	A	194	ALA	0	-0.016	0.000	11.985	0.767	0.767	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.022	0.016	13.502	1.143	1.143	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.020	-0.009	16.812	-0.093	-0.093	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.792	-0.913	17.228	-25.411	-25.411	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.031	-0.002	19.852	0.940	0.940	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.005	-0.001	21.260	-0.789	-0.789	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.036	-0.013	19.621	0.515	0.515	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.015	-0.024	23.998	0.206	0.206	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.032	0.010	26.875	0.403	0.403	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.025	0.024	21.997	0.785	0.785	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.017	0.012	25.336	0.254	0.254	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.010	-0.008	27.116	0.428	0.428	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.031	0.020	27.626	0.394	0.394	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.030	-0.023	25.901	0.345	0.345	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.005	-0.002	28.201	0.282	0.282	0.000	0.000	0.000	0.000
209	A	209	TYR	0	0.004	-0.025	31.459	0.282	0.282	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.040	0.017	29.334	0.286	0.286	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.015	-0.007	30.933	0.238	0.238	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.003	0.011	32.365	0.351	0.351	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.024	0.009	33.817	0.357	0.357	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.076	-0.052	31.586	0.243	0.243	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.002	0.011	34.813	0.061	0.061	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.858	-0.916	32.838	-14.304	-14.304	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.928	0.932	36.029	12.461	12.461	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.060	-0.026	33.095	0.315	0.315	0.000	0.000	0.000	0.000
219	A	219	PHE	0	-0.012	-0.011	34.079	0.175	0.175	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.006	0.007	37.539	-0.021	-0.021	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.046	-0.024	39.938	0.434	0.434	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.986	0.995	42.936	10.949	10.949	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.044	-0.011	43.635	0.265	0.265	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.039	0.025	42.849	-0.189	-0.189	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.043	-0.016	39.069	0.162	0.162	0.000	0.000	0.000	0.000
226	A	226	THR	0	-0.001	-0.032	42.534	-0.077	-0.077	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.081	0.028	36.487	-0.168	-0.168	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.017	0.001	38.474	-0.475	-0.475	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.836	-0.889	39.511	-12.637	-12.637	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.072	-0.044	32.363	-0.129	-0.129	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.045	0.010	34.492	-0.560	-0.560	0.000	0.000	0.000	0.000
232	A	232	LEU	0	0.005	0.011	34.920	-0.321	-0.321	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.024	-0.008	34.153	-0.199	-0.199	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.012	0.002	31.075	-0.325	-0.325	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.013	0.000	30.620	-0.358	-0.358	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.890	0.968	31.121	14.102	14.102	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.013	-0.014	29.463	0.074	0.074	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.031	-0.016	23.457	-0.368	-0.368	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.014	0.007	25.632	-0.673	-0.673	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.835	-0.893	24.207	-19.763	-19.763	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.031	-0.012	27.822	0.471	0.471	0.000	0.000	0.000	0.000
242	A	242	LEU	0	0.004	0.008	30.618	-0.314	-0.314	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.016	-0.015	32.276	0.497	0.497	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.007	-0.026	34.684	0.108	0.108	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.872	-0.933	32.535	-16.015	-16.015	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.052	0.029	28.540	0.338	0.338	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.041	-0.021	33.004	0.045	0.045	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.838	-0.917	36.189	-13.647	-13.647	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.040	-0.015	30.469	0.020	0.020	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.062	-0.031	30.999	-0.090	-0.090	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.022	0.020	34.457	0.274	0.274	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.015	-0.020	35.598	0.295	0.295	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.035	0.023	31.384	0.151	0.151	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.060	-0.038	36.112	0.306	0.306	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.025	-0.022	38.770	0.296	0.296	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.047	-0.019	36.691	-0.060	-0.060	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.062	-0.058	37.116	0.191	0.191	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.002	0.017	40.285	0.228	0.228	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.028	0.002	38.943	0.191	0.191	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.047	0.049	39.845	-0.305	-0.305	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.082	0.040	35.656	-0.087	-0.087	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.004	-0.009	37.848	-0.140	-0.140	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.828	-0.897	39.971	-12.473	-12.473	0.000	0.000	0.000	0.000
264	A	264	MET	0	0.056	0.040	34.660	-0.054	-0.054	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.089	-0.053	35.511	-0.321	-0.321	0.000	0.000	0.000	0.000
266	A	266	ALA	0	-0.035	-0.015	36.592	-0.110	-0.110	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.022	0.008	36.645	0.103	0.103	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.012	0.006	30.073	-0.159	-0.159	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.920	0.968	33.765	13.084	13.084	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.834	-0.917	35.940	-13.074	-13.074	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.022	-0.008	32.023	-0.076	-0.076	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.043	-0.016	29.259	-0.227	-0.227	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.134	-0.059	32.596	-0.117	-0.117	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.077	-0.044	35.701	0.278	0.278	0.000	0.000	0.000	0.000
275	A	275	GLY	0	-0.001	0.015	32.270	0.004	0.004	0.000	0.000	0.000	0.000
276	A	276	MET	0	0.012	0.002	28.494	0.333	0.333	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.060	-0.031	33.633	0.288	0.288	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.025	0.014	33.686	0.263	0.263	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.863	0.952	34.021	13.345	13.345	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.018	0.003	29.435	-0.312	-0.312	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.019	-0.002	29.483	0.426	0.426	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.009	0.017	27.747	-0.515	-0.515	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.009	0.007	26.849	-0.513	-0.513	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.035	-0.020	23.363	-0.418	-0.418	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.033	0.001	25.643	0.578	0.578	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.034	-0.017	21.723	0.095	0.095	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.003	-0.007	25.441	0.189	0.189	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.802	-0.864	21.070	-21.027	-21.027	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.733	-0.820	20.222	-21.308	-21.308	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.802	-0.888	15.768	-26.093	-26.093	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.021	-0.021	20.067	-0.503	-0.503	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.006	0.005	22.454	0.640	0.640	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.062	0.006	24.965	0.246	0.246	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.000	0.014	25.658	0.348	0.348	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.734	-0.809	22.584	-20.555	-20.555	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.003	-0.002	25.724	0.146	0.146	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.017	0.005	28.486	0.317	0.317	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.837	0.940	22.089	20.030	20.030	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.061	-0.046	24.366	0.331	0.331	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.060	-0.010	29.009	0.264	0.264	0.000	0.000	0.000	0.000
301	A	301	SER	0	0.031	0.004	32.073	0.157	0.157	0.000	0.000	0.000	0.000
302	A	302	GLY	0	0.074	0.046	35.711	-0.126	-0.126	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.101	-0.038	37.766	0.231	0.231	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.889	-0.939	40.811	-12.539	-12.539	0.000	0.000	0.000	0.000
305	A	501	HOH	0	-0.037	-0.039	41.517	-0.067	-0.067	0.000	0.000	0.000	0.000
306	A	504	HOH	0	-0.018	-0.027	16.684	-0.587	-0.587	0.000	0.000	0.000	0.000
307	A	508	HOH	0	-0.008	-0.010	39.008	0.094	0.094	0.000	0.000	0.000	0.000
308	A	514	HOH	0	-0.014	-0.026	11.839	-0.420	-0.420	0.000	0.000	0.000	0.000
309	A	515	HOH	0	-0.001	-0.011	24.933	0.137	0.137	0.000	0.000	0.000	0.000
310	A	519	HOH	0	0.024	-0.003	25.325	-0.098	-0.098	0.000	0.000	0.000	0.000
311	A	521	HOH	0	-0.011	-0.004	20.921	-0.006	-0.006	0.000	0.000	0.000	0.000
312	A	523	HOH	0	0.000	-0.003	6.964	-0.511	-0.511	0.000	0.000	0.000	0.000
313	A	524	HOH	0	-0.012	-0.012	12.833	-0.685	-0.685	0.000	0.000	0.000	0.000
314	A	525	HOH	0	-0.021	-0.019	8.435	1.821	1.821	0.000	0.000	0.000	0.000
315	A	532	HOH	0	-0.025	-0.029	16.484	0.107	0.107	0.000	0.000	0.000	0.000
316	A	535	HOH	0	-0.018	-0.041	24.184	-0.260	-0.260	0.000	0.000	0.000	0.000
317	A	540	HOH	0	-0.029	-0.030	19.169	-0.214	-0.214	0.000	0.000	0.000	0.000
318	A	542	HOH	0	0.000	-0.020	40.242	-0.082	-0.082	0.000	0.000	0.000	0.000
319	A	546	HOH	0	-0.048	-0.043	23.660	0.163	0.163	0.000	0.000	0.000	0.000
320	A	555	HOH	0	-0.022	-0.031	10.303	-1.199	-1.199	0.000	0.000	0.000	0.000
321	A	558	HOH	0	-0.047	-0.039	19.746	-0.028	-0.028	0.000	0.000	0.000	0.000
322	A	561	HOH	0	-0.063	-0.053	22.391	-0.048	-0.048	0.000	0.000	0.000	0.000
323	A	568	HOH	0	-0.041	-0.041	13.632	-0.628	-0.628	0.000	0.000	0.000	0.000
324	A	571	HOH	0	-0.016	-0.016	13.870	0.286	0.286	0.000	0.000	0.000	0.000
325	A	573	HOH	0	-0.026	-0.016	18.970	0.293	0.293	0.000	0.000	0.000	0.000
326	A	577	HOH	0	-0.012	-0.018	23.417	-0.151	-0.151	0.000	0.000	0.000	0.000
327	A	578	HOH	0	-0.014	-0.011	13.282	0.723	0.723	0.000	0.000	0.000	0.000
328	A	580	HOH	0	-0.021	-0.026	21.310	0.023	0.023	0.000	0.000	0.000	0.000
329	A	586	HOH	0	-0.017	-0.020	20.409	-0.046	-0.046	0.000	0.000	0.000	0.000
330	A	587	HOH	0	0.018	0.014	13.239	-0.553	-0.553	0.000	0.000	0.000	0.000
331	A	595	HOH	0	-0.032	-0.035	4.642	-1.426	-1.371	0.000	-0.004	-0.051	0.000
332	A	598	HOH	0	-0.009	-0.044	6.285	0.840	0.840	0.000	0.000	0.000	0.000
333	A	599	HOH	0	-0.023	-0.011	23.752	0.028	0.028	0.000	0.000	0.000	0.000
334	A	602	HOH	0	0.003	0.008	19.067	-0.239	-0.239	0.000	0.000	0.000	0.000
335	A	604	HOH	0	-0.019	-0.032	20.936	-0.390	-0.390	0.000	0.000	0.000	0.000
336	A	605	HOH	0	-0.004	-0.008	24.490	0.000	0.000	0.000	0.000	0.000	0.000
337	A	606	HOH	0	-0.013	-0.016	22.720	-0.020	-0.020	0.000	0.000	0.000	0.000
338	A	608	HOH	0	0.032	0.020	17.600	-0.528	-0.528	0.000	0.000	0.000	0.000
339	A	609	HOH	0	-0.035	-0.030	7.392	1.008	1.008	0.000	0.000	0.000	0.000
340	A	611	HOH	0	0.018	0.002	13.327	-0.056	-0.056	0.000	0.000	0.000	0.000
341	A	613	HOH	0	-0.008	-0.022	18.687	0.414	0.414	0.000	0.000	0.000	0.000
342	A	617	HOH	0	-0.003	-0.009	9.866	-0.539	-0.539	0.000	0.000	0.000	0.000
343	A	620	HOH	0	-0.006	-0.007	17.658	-0.444	-0.444	0.000	0.000	0.000	0.000
344	A	624	HOH	0	-0.004	-0.007	8.160	0.859	0.859	0.000	0.000	0.000	0.000
345	A	634	HOH	0	0.002	-0.002	26.635	0.240	0.240	0.000	0.000	0.000	0.000
346	A	635	HOH	0	-0.011	-0.023	26.518	0.123	0.123	0.000	0.000	0.000	0.000
347	A	636	HOH	0	0.035	0.017	22.908	-0.319	-0.319	0.000	0.000	0.000	0.000
348	A	639	HOH	0	0.029	0.000	11.984	-0.648	-0.648	0.000	0.000	0.000	0.000
349	A	640	HOH	0	-0.018	-0.012	21.783	0.107	0.107	0.000	0.000	0.000	0.000
350	A	648	HOH	0	0.001	-0.004	21.353	0.312	0.312	0.000	0.000	0.000	0.000
351	A	650	HOH	0	-0.004	-0.020	36.555	0.063	0.063	0.000	0.000	0.000	0.000
352	A	651	HOH	0	-0.001	-0.006	14.680	-0.237	-0.237	0.000	0.000	0.000	0.000
353	A	654	HOH	0	-0.016	-0.023	15.553	-0.390	-0.390	0.000	0.000	0.000	0.000
354	A	655	HOH	0	-0.013	-0.017	22.778	0.223	0.223	0.000	0.000	0.000	0.000
355	A	656	HOH	0	0.040	0.017	26.546	0.146	0.146	0.000	0.000	0.000	0.000
356	A	665	HOH	0	0.040	0.023	20.527	0.347	0.347	0.000	0.000	0.000	0.000
357	A	666	HOH	0	-0.019	-0.027	17.336	0.028	0.028	0.000	0.000	0.000	0.000
358	A	696	HOH	0	0.032	0.020	21.693	-0.185	-0.185	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #359(A:401:G65 )