FMO DATABASE

FMODB ID: 6324Z

Calculation Name: 7JU7-A-Xray169

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: 2020-10-22

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	After performing Protonate3D of MOE, the protonation state of ligand and Cys145 was modified.
Complement	MOE:Structure Preparation
Water	Waters within average of the temperature factors of the main chain for receptor.
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	359
LigandCharge	G65=1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-4577740.046151
FMO2-HF: Nuclear repulsion	4450619.710416
FMO2-HF: Total energy	-127120.335735
FMO2-MP2: Total energy	-127477.076204

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.
-208.876	-176.451	78.195	-28.552	-82.068	0.100

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.
-208.876	-176.451	78.195	-28.552	-82.068	-0.1

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 : 1 / q_Mulliken : 0.899 / q_NPA : 0.987

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	0.011	0.006	33.642	0.111	0.111	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.061	-0.028	30.051	-0.094	-0.094	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.018	-0.002	24.952	0.003	0.003	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.914	0.943	22.366	7.704	7.704	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.888	0.957	17.158	8.446	8.446	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.030	0.004	19.811	-0.150	-0.150	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.034	0.020	17.273	-0.010	-0.010	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.019	-0.018	19.254	0.239	0.239	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.016	0.000	19.980	-0.230	-0.230	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.018	-0.014	17.979	0.065	0.065	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.037	0.034	19.846	-0.298	-0.298	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.915	0.949	22.435	8.620	8.620	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.032	0.026	16.235	-0.203	-0.203	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.828	-0.899	18.122	-11.191	-11.191	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.052	-0.010	19.155	-0.432	-0.432	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.049	-0.029	18.781	0.046	0.046	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.048	0.009	12.784	-0.350	-0.350	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.001	0.003	15.852	0.138	0.138	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.010	0.007	12.278	-0.426	-0.426	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.025	-0.021	10.101	0.490	0.490	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.002	-0.016	6.960	-0.553	-0.553	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.023	-0.004	5.733	2.428	2.428	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.004	0.007	2.666	-10.464	-9.382	0.290	-0.500	-0.872	-0.002
24	A	24	THR	0	-0.003	-0.029	1.906	-11.327	-13.442	13.906	-4.016	-7.775	-0.046
25	A	25	THR	0	0.002	0.020	2.284	-7.359	-4.039	3.182	-1.704	-4.798	-0.027
26	A	26	THR	0	0.031	0.016	4.195	2.253	2.488	0.002	-0.050	-0.186	0.000
27	A	27	LEU	0	-0.043	-0.009	5.674	0.782	0.782	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.031	-0.016	8.473	0.504	0.504	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.030	0.003	11.061	-0.765	-0.765	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.014	0.000	13.685	0.713	0.713	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.032	-0.020	16.088	-0.260	-0.260	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.001	-0.004	19.594	0.590	0.590	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.804	-0.904	22.285	-10.913	-10.913	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.903	-0.949	24.178	-12.359	-12.359	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.024	-0.010	18.685	-0.582	-0.582	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.011	-0.008	15.408	0.258	0.258	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.034	0.015	14.157	-0.589	-0.589	0.000	0.000	0.000	0.000
38	A	38	CYS	0	-0.006	-0.006	10.155	-0.083	-0.083	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.046	0.024	5.619	0.395	0.395	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.836	0.893	6.826	18.096	18.096	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.041	-0.024	2.545	-11.674	-5.220	5.129	-2.360	-9.223	0.002
42	A	42	VAL	0	0.011	0.005	3.568	-9.207	-8.221	0.007	-0.310	-0.683	-0.002
43	A	43	ILE	0	-0.053	-0.035	5.034	-6.728	-6.434	-0.001	-0.009	-0.285	0.000
44	A	44	CYS	0	-0.070	-0.019	3.195	-0.225	1.348	0.071	-0.315	-1.330	0.001
45	A	45	THR	0	-0.016	-0.059	1.968	-22.322	-20.528	13.769	-6.246	-9.316	-0.029
46	A	46	SER	0	0.027	0.003	2.297	4.537	3.940	4.471	3.016	-6.889	-0.001
47	A	47	GLU	-1	-0.942	-0.976	3.146	-40.402	-41.052	0.321	1.555	-1.225	0.001
48	A	48	ASP	-1	-0.836	-0.889	5.668	-34.848	-34.848	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.050	-0.020	3.392	2.712	5.024	0.451	-0.605	-2.157	0.003
50	A	50	LEU	0	-0.017	-0.014	4.664	1.937	2.090	-0.001	-0.005	-0.148	0.000
51	A	51	ASN	0	-0.032	-0.019	8.065	1.286	1.286	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.029	0.039	5.153	0.387	0.387	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.024	0.011	8.095	1.150	1.150	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.044	-0.034	3.422	-1.804	-1.369	0.005	-0.063	-0.377	0.000
55	A	55	GLU	-1	-0.947	-0.963	10.034	-15.902	-15.902	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.806	-0.908	12.968	-19.827	-19.827	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.067	-0.033	7.467	-0.584	-0.584	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.027	-0.018	10.379	-1.604	-1.604	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.010	0.016	12.449	0.252	0.252	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.792	0.895	10.643	22.782	22.782	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.882	0.965	5.252	40.945	40.945	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.014	0.000	11.022	2.532	2.532	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.037	0.018	12.420	-1.767	-1.767	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.009	0.002	11.917	0.052	0.052	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.058	-0.025	8.126	-0.533	-0.533	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.028	0.014	8.457	-3.886	-3.886	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.005	0.015	10.117	2.237	2.237	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.044	0.015	11.797	-1.020	-1.020	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.017	-0.012	14.062	-0.332	-0.332	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.076	0.036	16.892	-0.148	-0.148	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.014	0.012	20.194	0.706	0.706	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.035	-0.025	19.854	-1.149	-1.149	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.004	0.000	21.297	0.258	0.258	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.034	-0.014	16.377	-0.844	-0.844	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.006	0.003	17.975	0.790	0.790	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.967	0.991	17.436	13.668	13.668	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.025	0.010	14.384	0.628	0.628	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.079	-0.053	17.502	0.022	0.022	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.002	-0.003	18.655	0.688	0.688	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.036	-0.025	14.879	-0.832	-0.832	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.006	-0.003	16.954	0.623	0.623	0.000	0.000	0.000	0.000
82	A	82	MET	0	-0.004	0.006	11.650	-1.231	-1.231	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.040	-0.012	13.915	0.978	0.978	0.000	0.000	0.000	0.000
84	A	84	ASN	0	0.010	0.017	12.787	-0.082	-0.082	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.040	-0.011	7.317	-0.918	-0.918	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.012	0.016	8.275	-1.371	-1.371	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.017	-0.015	10.661	0.084	0.084	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.917	0.969	13.012	13.905	13.905	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.015	0.011	12.518	-0.120	-0.120	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.937	0.984	17.024	12.823	12.823	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.007	-0.014	18.357	-0.714	-0.714	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.888	-0.950	20.841	-12.900	-12.900	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.027	-0.012	23.544	0.748	0.748	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.011	-0.005	24.417	-0.391	-0.391	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.019	-0.017	22.280	0.473	0.473	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.016	-0.005	25.904	0.342	0.342	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.916	0.959	24.678	11.601	11.601	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.020	0.029	24.261	-0.202	-0.202	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.027	0.000	22.946	0.408	0.408	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.955	0.977	26.003	8.285	8.285	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.071	-0.038	22.032	-0.077	-0.077	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.972	0.976	23.246	8.638	8.638	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.001	0.020	18.536	-0.180	-0.180	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.008	0.001	19.876	0.264	0.264	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.840	0.904	13.911	10.771	10.771	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.013	0.001	15.940	0.367	0.367	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.041	0.013	18.975	-0.136	-0.136	0.000	0.000	0.000	0.000
108	A	108	PRO	0	-0.016	-0.012	18.614	-0.018	-0.018	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.056	0.030	19.227	0.245	0.245	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.074	-0.020	20.230	0.217	0.217	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.035	-0.032	17.722	-0.238	-0.238	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.017	-0.005	12.015	-0.040	-0.040	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.016	0.017	15.610	0.081	0.081	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.028	0.022	9.051	-0.233	-0.233	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.000	0.004	12.495	0.173	0.173	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.046	0.044	8.288	-0.445	-0.445	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.050	-0.012	9.413	0.231	0.231	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.011	-0.007	6.114	-0.389	-0.389	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.007	-0.004	10.934	-0.868	-0.868	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.037	0.019	12.851	0.303	0.303	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.063	-0.024	14.286	1.164	1.164	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.024	-0.038	13.698	-0.170	-0.170	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.045	-0.012	11.191	0.290	0.290	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.032	0.012	12.664	0.393	0.393	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.028	-0.010	12.785	-0.208	-0.208	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.018	-0.008	7.228	0.341	0.341	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.004	-0.004	14.075	-0.274	-0.274	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.011	0.002	11.124	-0.129	-0.129	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.050	0.030	13.850	0.173	0.173	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.041	0.012	12.972	-0.278	-0.278	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.728	0.821	13.978	9.179	9.179	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.031	0.020	16.584	-0.199	-0.199	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.057	0.008	15.082	-0.130	-0.130	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.004	-0.005	13.935	-0.369	-0.369	0.000	0.000	0.000	0.000
135	A	135	THR	0	0.006	0.007	10.707	-0.422	-0.422	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.009	-0.005	8.428	0.268	0.268	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.972	0.993	8.963	9.399	9.399	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.041	0.026	7.119	0.155	0.155	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.028	-0.024	6.035	-0.674	-0.674	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.003	0.005	2.393	-0.724	0.589	1.269	-0.794	-1.788	0.005
141	A	141	LEU	0	0.069	0.041	2.507	-7.157	-5.400	1.757	-1.291	-2.222	-0.013
142	A	142	ASN	0	0.051	0.013	2.526	-2.546	1.140	2.007	-1.531	-4.163	-0.005
143	A	143	GLY	0	0.024	0.015	3.946	-0.505	-0.229	0.019	0.080	-0.375	0.001
144	A	144	SER	0	0.028	0.021	3.543	0.607	1.511	0.082	-0.327	-0.659	0.002
145	A	145	CYS	0	-0.029	0.006	2.817	-3.478	-1.021	1.855	-1.112	-3.201	0.013
146	A	146	GLY	0	0.047	0.007	5.214	-2.183	-2.076	-0.001	-0.006	-0.100	0.000
147	A	147	SER	0	-0.057	-0.022	7.651	0.308	0.308	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.008	-0.012	9.310	0.203	0.203	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.022	-0.017	11.906	0.351	0.351	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.042	-0.040	13.629	-0.120	-0.120	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.055	0.020	17.416	0.307	0.307	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.051	-0.021	20.764	-0.199	-0.199	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.898	-0.943	23.866	-7.573	-7.573	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.010	0.005	27.390	0.001	0.001	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.920	-0.965	28.513	-8.216	-8.216	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.032	-0.015	25.779	-0.302	-0.302	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.019	0.021	20.390	0.109	0.109	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.015	-0.019	21.821	-0.130	-0.130	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.045	0.010	16.551	0.000	0.000	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.003	0.025	15.505	0.149	0.149	0.000	0.000	0.000	0.000
161	A	161	TYR	0	0.001	0.026	6.683	-0.400	-0.400	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.010	0.026	8.908	-0.449	-0.449	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.006	-0.014	1.868	-16.043	-22.074	15.097	-4.264	-4.802	0.041
164	A	164	HIS	0	-0.010	-0.002	3.054	-4.161	-3.144	0.039	-0.285	-0.772	0.000
165	A	165	MET	0	0.003	0.003	2.047	-18.432	-15.039	9.374	-4.917	-7.849	-0.027
166	A	166	GLU	-1	-0.835	-0.903	2.712	-23.513	-19.436	3.663	-1.300	-6.440	-0.010
167	A	167	LEU	0	-0.026	-0.003	4.361	-2.037	-1.610	0.012	-0.073	-0.367	0.001
168	A	168	PRO	0	0.041	0.007	7.964	-0.148	-0.148	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.065	-0.031	10.155	-0.147	-0.147	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.034	0.028	6.795	0.302	0.302	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.058	0.002	6.455	0.002	0.002	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.057	-0.045	2.936	0.205	1.636	0.151	-0.460	-1.122	0.001
173	A	173	ALA	0	0.059	0.022	5.879	-0.373	-0.373	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.010	-0.008	6.172	-0.434	-0.434	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.026	0.000	7.681	0.006	0.006	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.709	-0.811	10.105	-11.758	-11.758	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.018	-0.024	12.500	-0.754	-0.754	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.880	-0.900	14.707	-11.871	-11.871	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.018	0.007	11.134	-0.283	-0.283	0.000	0.000	0.000	0.000
180	A	180	ASN	0	0.002	-0.002	11.034	-0.871	-0.871	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.055	0.006	4.343	-0.038	0.102	-0.001	-0.008	-0.131	0.000
182	A	182	TYR	0	-0.056	-0.007	10.514	0.808	0.808	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.089	0.037	11.325	-0.226	-0.226	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.073	-0.021	11.887	-0.404	-0.404	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.008	-0.005	7.216	0.017	0.017	0.000	0.000	0.000	0.000
186	A	186	VAL	0	-0.027	-0.017	6.186	-0.015	-0.015	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.715	-0.786	2.321	-22.570	-21.702	0.993	-0.655	-1.206	0.000
188	A	188	ARG	1	0.937	0.971	3.063	13.035	14.019	0.278	-0.005	-1.256	-0.009
189	A	189	GLN	0	0.032	0.026	3.959	1.347	1.690	-0.001	0.008	-0.351	0.000
190	A	190	THR	0	-0.031	-0.023	6.128	0.523	0.523	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.002	0.001	8.592	-0.080	-0.080	0.000	0.000	0.000	0.000
192	A	192	GLN	0	-0.011	0.004	4.949	1.116	1.116	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.035	0.000	9.658	-0.209	-0.209	0.000	0.000	0.000	0.000
194	A	194	ALA	0	-0.006	0.004	11.734	0.136	0.136	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.014	0.013	13.324	0.158	0.158	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.024	-0.014	16.687	0.035	0.035	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.807	-0.911	17.238	-9.225	-9.225	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.036	0.001	19.662	0.230	0.230	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.003	-0.002	21.032	-0.189	-0.189	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.034	-0.011	19.423	0.141	0.141	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.014	-0.026	23.752	0.052	0.052	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.031	0.013	26.641	0.122	0.122	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.021	0.019	21.743	0.212	0.212	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.011	0.012	25.059	0.071	0.071	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.014	-0.010	26.846	0.124	0.124	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.024	0.017	27.351	0.122	0.122	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.026	-0.023	25.534	0.115	0.115	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.001	-0.003	27.923	0.075	0.075	0.000	0.000	0.000	0.000
209	A	209	TYR	0	0.005	-0.024	31.180	0.089	0.089	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.036	0.015	29.056	0.090	0.090	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.002	-0.003	30.666	0.065	0.065	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.008	0.009	32.085	0.110	0.110	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.029	0.007	33.491	0.121	0.121	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.077	-0.052	31.328	0.062	0.062	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.003	0.011	34.538	0.012	0.012	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.899	-0.940	32.402	-6.159	-6.159	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.924	0.921	35.749	5.428	5.428	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.058	-0.031	32.825	0.120	0.120	0.000	0.000	0.000	0.000
219	A	219	PHE	0	-0.007	-0.009	33.824	0.068	0.068	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.009	0.013	37.263	-0.008	-0.008	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.050	-0.025	39.660	0.140	0.140	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.987	0.993	42.661	4.833	4.833	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.053	-0.017	43.275	0.097	0.097	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.043	0.019	42.583	-0.065	-0.065	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.047	-0.017	38.808	0.061	0.061	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.000	-0.032	42.278	-0.031	-0.031	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.080	0.029	36.224	-0.054	-0.054	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.020	0.001	38.239	-0.173	-0.173	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.842	-0.893	39.284	-5.465	-5.465	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.058	-0.037	32.033	-0.044	-0.044	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.039	0.006	34.207	-0.181	-0.181	0.000	0.000	0.000	0.000
232	A	232	LEU	0	0.002	0.012	34.699	-0.113	-0.113	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.027	-0.010	33.878	-0.069	-0.069	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.018	0.004	30.841	-0.106	-0.106	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.013	0.000	30.395	-0.117	-0.117	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.900	0.974	30.915	6.000	6.000	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.027	-0.024	29.224	0.011	0.011	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.043	-0.023	23.192	-0.111	-0.111	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.016	0.008	25.408	-0.189	-0.189	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.836	-0.893	23.947	-7.825	-7.825	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.029	-0.010	27.600	0.150	0.150	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.002	0.004	30.392	-0.101	-0.101	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.023	-0.007	31.914	0.156	0.156	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.014	-0.031	34.417	0.046	0.046	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.873	-0.933	32.152	-6.770	-6.770	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.051	0.025	28.310	0.110	0.110	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.041	-0.023	32.767	0.017	0.017	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.834	-0.913	35.944	-5.930	-5.930	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.037	-0.015	30.213	0.008	0.008	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.065	-0.032	30.740	-0.035	-0.035	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.021	0.020	34.202	0.094	0.094	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.016	-0.020	35.338	0.108	0.108	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.039	0.025	31.117	0.055	0.055	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.058	-0.036	35.847	0.109	0.109	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.028	-0.025	38.504	0.106	0.106	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.042	-0.015	36.395	-0.013	-0.013	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.056	-0.053	36.828	0.073	0.073	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.007	0.019	40.011	0.083	0.083	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.018	0.004	38.696	0.081	0.081	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.043	0.046	39.574	-0.110	-0.110	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.088	0.043	35.470	-0.023	-0.023	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.010	-0.014	37.584	-0.045	-0.045	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.849	-0.905	39.710	-5.359	-5.359	0.000	0.000	0.000	0.000
264	A	264	MET	0	0.058	0.036	34.388	-0.016	-0.016	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.082	-0.047	35.247	-0.106	-0.106	0.000	0.000	0.000	0.000
266	A	266	ALA	0	-0.019	-0.008	36.329	-0.038	-0.038	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.012	-0.011	36.241	0.014	0.014	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.002	0.007	29.832	-0.048	-0.048	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.928	0.968	33.503	5.611	5.611	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.876	-0.942	35.683	-5.597	-5.597	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.041	-0.018	31.762	-0.030	-0.030	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.039	-0.015	29.049	-0.080	-0.080	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.115	-0.045	32.343	-0.044	-0.044	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.046	-0.022	35.462	0.057	0.057	0.000	0.000	0.000	0.000
275	A	275	GLY	0	-0.004	0.015	32.015	-0.007	-0.007	0.000	0.000	0.000	0.000
276	A	276	MET	0	0.010	0.002	28.168	0.114	0.114	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.071	-0.038	33.371	0.086	0.086	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.024	0.011	33.434	0.092	0.092	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.877	0.959	33.765	5.741	5.741	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.000	-0.008	29.242	-0.072	-0.072	0.000	0.000	0.000	0.000
281	A	281	ILE	0	0.008	0.015	29.211	0.147	0.147	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.010	0.015	27.460	-0.177	-0.177	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.014	0.002	26.574	-0.174	-0.174	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.029	0.000	23.168	-0.164	-0.164	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.033	0.001	25.382	0.193	0.193	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.034	-0.018	21.373	0.037	0.037	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.005	-0.007	25.174	0.061	0.061	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.836	-0.904	20.685	-8.262	-8.262	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.718	-0.816	19.920	-8.160	-8.160	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.817	-0.892	15.507	-9.327	-9.327	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.034	-0.025	19.795	-0.166	-0.166	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.016	0.010	22.234	0.186	0.186	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.060	0.005	24.708	0.056	0.056	0.000	0.000	0.000	0.000
294	A	294	PHE	0	-0.002	0.013	25.426	0.099	0.099	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.740	-0.812	22.309	-8.161	-8.161	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.019	0.004	25.469	0.019	0.019	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.002	-0.001	28.222	0.087	0.087	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.849	0.946	21.928	8.171	8.171	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.050	-0.036	24.165	0.069	0.069	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.049	-0.004	28.755	0.078	0.078	0.000	0.000	0.000	0.000
301	A	301	SER	0	0.024	0.001	31.811	0.038	0.038	0.000	0.000	0.000	0.000
302	A	302	GLY	0	0.074	0.045	35.452	-0.036	-0.036	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.098	-0.034	37.508	0.082	0.082	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.894	-0.943	40.545	-5.505	-5.505	0.000	0.000	0.000	0.000
305	A	501	HOH	0	0.007	-0.005	40.486	-0.039	-0.039	0.000	0.000	0.000	0.000
306	A	504	HOH	0	-0.019	-0.029	17.076	-0.212	-0.212	0.000	0.000	0.000	0.000
307	A	508	HOH	0	-0.009	-0.012	38.675	0.037	0.037	0.000	0.000	0.000	0.000
308	A	514	HOH	0	-0.013	-0.024	12.166	-0.058	-0.058	0.000	0.000	0.000	0.000
309	A	515	HOH	0	-0.003	-0.011	24.701	0.034	0.034	0.000	0.000	0.000	0.000
310	A	519	HOH	0	-0.016	-0.011	25.360	-0.067	-0.067	0.000	0.000	0.000	0.000
311	A	521	HOH	0	-0.012	-0.004	20.748	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	523	HOH	0	0.000	-0.003	6.787	-0.228	-0.228	0.000	0.000	0.000	0.000
313	A	524	HOH	0	-0.013	-0.013	13.405	-0.193	-0.193	0.000	0.000	0.000	0.000
314	A	525	HOH	0	-0.018	-0.018	9.373	0.394	0.394	0.000	0.000	0.000	0.000
315	A	532	HOH	0	-0.025	-0.031	16.797	-0.015	-0.015	0.000	0.000	0.000	0.000
316	A	535	HOH	0	-0.017	-0.040	23.884	-0.078	-0.078	0.000	0.000	0.000	0.000
317	A	540	HOH	0	-0.030	-0.030	19.246	-0.077	-0.077	0.000	0.000	0.000	0.000
318	A	542	HOH	0	-0.020	-0.025	40.359	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	546	HOH	0	-0.058	-0.056	23.222	0.025	0.025	0.000	0.000	0.000	0.000
320	A	555	HOH	0	-0.023	-0.032	10.331	-0.126	-0.126	0.000	0.000	0.000	0.000
321	A	558	HOH	0	-0.048	-0.040	20.088	0.034	0.034	0.000	0.000	0.000	0.000
322	A	561	HOH	0	-0.063	-0.053	23.166	-0.014	-0.014	0.000	0.000	0.000	0.000
323	A	568	HOH	0	-0.045	-0.045	13.365	-0.108	-0.108	0.000	0.000	0.000	0.000
324	A	571	HOH	0	-0.015	-0.016	14.045	0.063	0.063	0.000	0.000	0.000	0.000
325	A	573	HOH	0	-0.036	-0.021	18.983	0.178	0.178	0.000	0.000	0.000	0.000
326	A	577	HOH	0	-0.014	-0.019	23.180	-0.056	-0.056	0.000	0.000	0.000	0.000
327	A	578	HOH	0	-0.020	-0.018	13.747	0.236	0.236	0.000	0.000	0.000	0.000
328	A	580	HOH	0	-0.019	-0.024	21.113	0.009	0.009	0.000	0.000	0.000	0.000
329	A	586	HOH	0	-0.017	-0.022	20.104	-0.030	-0.030	0.000	0.000	0.000	0.000
330	A	587	HOH	0	0.015	0.011	13.103	-0.127	-0.127	0.000	0.000	0.000	0.000
331	A	595	HOH	0	-0.035	-0.037	4.932	-0.781	-0.781	0.000	0.000	0.000	0.000
332	A	598	HOH	0	-0.010	-0.044	6.710	0.395	0.395	0.000	0.000	0.000	0.000
333	A	599	HOH	0	-0.026	-0.012	23.549	-0.007	-0.007	0.000	0.000	0.000	0.000
334	A	602	HOH	0	0.011	0.010	18.956	-0.111	-0.111	0.000	0.000	0.000	0.000
335	A	604	HOH	0	-0.030	-0.039	21.174	-0.120	-0.120	0.000	0.000	0.000	0.000
336	A	605	HOH	0	-0.004	-0.008	24.158	0.005	0.005	0.000	0.000	0.000	0.000
337	A	606	HOH	0	-0.011	-0.014	22.817	-0.038	-0.038	0.000	0.000	0.000	0.000
338	A	608	HOH	0	0.033	0.020	17.723	-0.268	-0.268	0.000	0.000	0.000	0.000
339	A	609	HOH	0	-0.036	-0.030	7.171	0.278	0.278	0.000	0.000	0.000	0.000
340	A	611	HOH	0	0.019	0.003	13.116	-0.042	-0.042	0.000	0.000	0.000	0.000
341	A	613	HOH	0	-0.007	-0.022	18.747	0.133	0.133	0.000	0.000	0.000	0.000
342	A	617	HOH	0	-0.003	-0.007	10.398	-0.104	-0.104	0.000	0.000	0.000	0.000
343	A	620	HOH	0	0.009	0.000	17.797	-0.174	-0.174	0.000	0.000	0.000	0.000
344	A	624	HOH	0	-0.002	-0.006	8.518	0.212	0.212	0.000	0.000	0.000	0.000
345	A	634	HOH	0	-0.006	-0.010	27.305	0.112	0.112	0.000	0.000	0.000	0.000
346	A	635	HOH	0	-0.014	-0.026	26.154	0.040	0.040	0.000	0.000	0.000	0.000
347	A	636	HOH	0	0.044	0.018	22.722	-0.093	-0.093	0.000	0.000	0.000	0.000
348	A	639	HOH	0	0.030	0.000	12.095	-0.126	-0.126	0.000	0.000	0.000	0.000
349	A	640	HOH	0	-0.018	-0.010	21.935	0.043	0.043	0.000	0.000	0.000	0.000
350	A	648	HOH	0	0.001	-0.004	21.126	0.085	0.085	0.000	0.000	0.000	0.000
351	A	650	HOH	0	0.045	0.023	37.273	0.003	0.003	0.000	0.000	0.000	0.000
352	A	651	HOH	0	0.009	0.003	15.075	-0.045	-0.045	0.000	0.000	0.000	0.000
353	A	654	HOH	0	-0.017	-0.022	16.159	-0.258	-0.258	0.000	0.000	0.000	0.000
354	A	655	HOH	0	-0.009	-0.015	22.504	0.066	0.066	0.000	0.000	0.000	0.000
355	A	656	HOH	0	0.039	0.017	26.469	0.039	0.039	0.000	0.000	0.000	0.000
356	A	665	HOH	0	0.043	0.025	20.150	0.096	0.096	0.000	0.000	0.000	0.000
357	A	666	HOH	0	-0.018	-0.027	17.665	0.073	0.073	0.000	0.000	0.000	0.000
358	A	696	HOH	0	0.032	0.020	21.653	-0.059	-0.059	0.000	0.000	0.000	0.000

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