FMO DATABASE

FMODB ID: 82GNY

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: 2023-01-04

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 hydrogen addition by Protonate 3D, the hydrogen position of ligand was manually changed.
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=1
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4578431.941954
FMO2-HF: Nuclear repulsion	4451311.902716
FMO2-HF: Total energy	-127120.039238
FMO2-MP2: Total energy	-127476.849877

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.
-292.247	-281.169	119.828	-45.002	-85.903	0.166

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.
-292.247	-281.169	119.828	-45.002	-85.903	-0.166

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 : 0.834 / q_NPA : 0.954

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	0.006	33.792	0.183	0.183	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.061	-0.029	30.297	-0.107	-0.107	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.020	0.000	25.258	-0.015	-0.015	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.911	0.945	22.752	10.487	10.487	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.872	0.945	17.595	12.903	12.903	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.028	0.006	20.051	-0.196	-0.196	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.037	0.025	17.481	-0.132	-0.132	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.014	-0.016	19.469	0.669	0.669	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.015	-0.002	20.159	-0.400	-0.400	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.023	-0.009	18.033	0.038	0.038	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.039	0.036	19.778	-0.367	-0.367	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.904	0.945	22.102	11.024	11.024	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.034	0.026	15.830	-0.049	-0.049	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.818	-0.895	17.670	-14.441	-14.441	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.035	0.005	18.705	-0.240	-0.240	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.041	-0.025	18.062	0.570	0.570	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.036	0.017	12.023	-0.398	-0.398	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.007	0.000	14.971	0.954	0.954	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.014	0.009	12.475	-2.230	-2.230	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.034	-0.027	10.516	1.643	1.643	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.012	-0.010	7.081	-1.915	-1.915	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.045	-0.018	6.176	2.234	2.234	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.001	0.009	2.950	-3.816	-3.107	0.110	-0.250	-0.568	0.000
24	A	24	THR	0	-0.027	-0.056	1.754	-11.805	-22.263	26.795	-7.747	-8.591	0.010
25	A	25	THR	0	0.007	0.022	2.429	-7.680	-4.681	1.776	-1.054	-3.721	-0.013
26	A	26	THR	0	0.017	0.004	4.260	2.684	2.881	0.001	-0.026	-0.173	0.000
27	A	27	LEU	0	-0.037	-0.004	5.312	-3.166	-3.166	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.037	-0.021	7.524	6.191	6.191	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.033	0.005	9.977	-2.062	-2.062	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.018	-0.003	12.688	1.068	1.068	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.030	-0.018	15.359	0.227	0.227	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.002	-0.003	18.834	0.518	0.518	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.797	-0.899	21.377	-12.298	-12.298	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.852	-0.903	23.604	-12.462	-12.462	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.009	-0.003	18.162	-0.195	-0.195	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.009	-0.006	14.703	-0.088	-0.088	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.026	0.014	13.668	-0.156	-0.156	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.001	-0.001	9.787	0.285	0.285	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.051	0.026	5.178	2.304	2.304	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.835	0.895	6.659	27.460	27.460	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.016	-0.013	2.465	-4.199	1.671	9.365	-3.347	-11.888	-0.010
42	A	42	VAL	0	0.024	0.012	3.732	-5.457	-4.457	0.008	-0.286	-0.722	-0.001
43	A	43	ILE	0	-0.049	-0.030	5.145	0.991	1.297	-0.001	-0.010	-0.296	0.000
44	A	44	CYS	0	-0.068	-0.026	2.562	3.572	5.398	0.221	-0.407	-1.641	-0.001
45	A	45	THR	0	0.002	-0.041	2.047	-12.205	-9.067	11.102	-5.654	-8.585	-0.017
46	A	46	SER	0	-0.045	-0.039	2.189	-6.908	-6.984	3.756	2.479	-6.159	0.011
47	A	47	GLU	-1	-0.884	-0.937	3.616	-23.817	-23.165	0.139	0.215	-1.005	0.003
48	A	48	ASP	-1	-0.834	-0.887	5.627	-23.671	-23.671	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.041	-0.020	3.066	-3.050	-1.315	0.082	-0.305	-1.512	0.000
50	A	50	LEU	0	-0.013	-0.012	4.374	0.068	0.236	-0.001	-0.010	-0.158	0.000
51	A	51	ASN	0	-0.037	-0.025	7.885	-0.550	-0.550	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.028	0.040	4.807	1.543	1.543	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.028	0.010	7.806	0.152	0.152	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.038	-0.035	3.238	-0.376	0.166	0.015	-0.099	-0.457	0.000
55	A	55	GLU	-1	-0.943	-0.961	9.905	-15.009	-15.009	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.821	-0.902	12.916	-15.407	-15.407	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.051	-0.028	7.371	0.309	0.309	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.021	-0.015	10.839	-0.070	-0.070	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.004	0.014	12.869	0.734	0.734	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.784	0.883	11.245	17.085	17.085	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.855	0.957	6.047	23.980	23.980	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.014	0.000	11.828	1.194	1.194	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.027	0.014	12.991	-1.190	-1.190	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.007	-0.001	12.336	-0.456	-0.456	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.043	-0.018	8.679	0.094	0.094	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.032	0.016	8.863	-1.469	-1.469	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.007	0.015	10.461	1.356	1.356	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.040	0.013	12.101	-1.337	-1.337	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.009	-0.007	14.145	0.552	0.552	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.068	0.032	17.120	-0.863	-0.863	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.017	0.014	19.641	0.840	0.840	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.039	-0.027	19.959	-0.797	-0.797	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.002	0.001	21.479	0.549	0.549	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.032	-0.012	16.652	-0.619	-0.619	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.008	0.000	18.268	0.617	0.617	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.965	0.991	17.780	11.123	11.123	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.026	0.011	14.839	0.170	0.170	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.080	-0.054	17.934	0.478	0.478	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.002	0.001	19.150	0.600	0.600	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.023	-0.021	15.394	-0.767	-0.767	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.020	-0.007	17.018	0.607	0.607	0.000	0.000	0.000	0.000
82	A	82	MET	0	-0.005	0.004	11.518	-1.820	-1.820	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.069	-0.033	13.415	1.769	1.769	0.000	0.000	0.000	0.000
84	A	84	ASN	0	0.004	0.014	12.145	-0.530	-0.530	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.042	-0.022	6.698	-0.315	-0.315	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.009	0.015	7.898	-3.276	-3.276	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.019	-0.015	10.309	1.480	1.480	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.921	0.972	12.601	15.694	15.694	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.023	0.015	12.957	0.740	0.740	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.840	0.917	17.281	12.498	12.498	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.003	-0.012	18.799	-0.085	-0.085	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.884	-0.949	21.276	-11.543	-11.543	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.025	-0.012	23.945	0.664	0.664	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.009	-0.006	24.812	-0.526	-0.526	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.001	-0.007	21.519	0.831	0.831	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.004	0.002	25.105	0.170	0.170	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.814	0.898	22.761	13.323	13.323	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.016	0.026	23.583	-0.549	-0.549	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.027	-0.001	22.354	0.566	0.566	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.948	0.974	25.427	10.006	10.006	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.082	-0.051	21.541	-0.425	-0.425	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.926	0.949	22.871	11.646	11.646	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.000	0.017	18.080	-0.577	-0.577	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.000	0.003	19.523	0.592	0.592	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.848	0.902	13.698	16.673	16.673	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.011	0.002	16.060	0.875	0.875	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.044	0.014	18.808	-0.399	-0.399	0.000	0.000	0.000	0.000
108	A	108	PRO	0	-0.019	-0.012	18.594	-0.187	-0.187	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.052	0.029	19.538	0.692	0.692	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.083	-0.025	20.563	0.593	0.593	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.039	-0.034	17.954	-0.736	-0.736	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.015	-0.002	12.165	0.154	0.154	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.015	0.017	15.793	0.039	0.039	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.031	0.023	9.242	-0.452	-0.452	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.003	0.003	12.575	0.850	0.850	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.049	0.046	8.358	-1.309	-1.309	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.054	-0.016	9.057	2.356	2.356	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.015	-0.006	6.061	-3.223	-3.223	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.002	-0.001	10.444	0.550	0.550	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.033	0.019	11.885	1.503	1.503	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.069	-0.028	13.587	1.731	1.731	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.026	-0.039	13.452	-1.000	-1.000	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.042	-0.012	11.253	0.973	0.973	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.028	0.011	12.762	0.916	0.916	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.031	-0.011	12.923	-0.826	-0.826	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.013	-0.013	7.364	0.699	0.699	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.006	-0.011	14.294	-0.681	-0.681	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.014	0.003	11.357	-0.754	-0.754	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.045	0.028	14.096	0.739	0.739	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.027	0.017	13.273	-1.250	-1.250	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.735	0.826	14.255	15.830	15.830	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.027	0.019	16.797	-0.437	-0.437	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.061	0.004	15.241	-0.375	-0.375	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.004	-0.003	13.981	-0.835	-0.835	0.000	0.000	0.000	0.000
135	A	135	THR	0	0.012	0.012	11.051	-1.429	-1.429	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.004	-0.007	8.721	1.574	1.574	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.900	0.960	9.187	14.999	14.999	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.038	0.026	7.372	1.290	1.290	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.026	-0.022	6.300	-0.464	-0.464	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.002	0.011	2.610	0.113	1.678	0.732	-0.665	-1.632	0.005
141	A	141	LEU	0	0.061	0.037	2.627	-7.195	-5.327	0.886	-1.020	-1.734	-0.013
142	A	142	ASN	0	0.054	0.014	2.848	-10.762	-7.746	0.954	-1.002	-2.968	-0.003
143	A	143	GLY	0	0.026	0.017	4.612	4.515	4.916	0.004	-0.048	-0.357	0.000
144	A	144	SER	0	0.017	0.014	3.167	1.744	3.019	0.294	-0.448	-1.120	0.002
145	A	145	CYM	-1	-0.820	-0.861	1.910	-97.663	-110.806	34.344	-13.583	-7.618	-0.092
146	A	146	GLY	0	0.021	-0.007	4.367	5.219	5.486	0.000	-0.074	-0.193	0.000
147	A	147	SER	0	-0.065	-0.027	6.917	4.609	4.609	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.006	-0.013	8.774	-1.169	-1.169	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.029	-0.021	11.445	0.638	0.638	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.041	-0.039	13.560	0.418	0.418	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.052	0.014	17.311	0.392	0.392	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.055	-0.022	20.786	-0.113	-0.113	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.914	-0.946	23.832	-10.020	-10.020	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.020	0.008	27.373	0.152	0.152	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.910	-0.961	28.410	-10.178	-10.178	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.024	-0.002	25.384	-0.291	-0.291	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.023	0.021	19.905	0.001	0.001	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.023	-0.011	21.546	0.053	0.053	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.053	0.012	16.173	-0.317	-0.317	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.006	0.026	15.496	0.598	0.598	0.000	0.000	0.000	0.000
161	A	161	TYR	0	0.003	0.029	6.906	0.285	0.285	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.012	0.026	8.329	0.452	0.452	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.007	-0.015	1.912	-11.021	-15.419	12.816	-3.731	-4.688	0.035
164	A	164	HIS	0	-0.009	0.000	2.745	-7.980	-6.704	0.137	-0.351	-1.062	0.000
165	A	165	MET	0	0.011	0.002	2.009	-36.557	-32.922	9.124	-5.181	-7.578	-0.052
166	A	166	GLU	-1	-0.846	-0.914	2.740	-43.440	-39.051	4.161	-2.161	-6.389	-0.015
167	A	167	LEU	0	-0.019	-0.002	4.720	-1.142	-0.702	0.003	-0.053	-0.390	0.000
168	A	168	PRO	0	0.040	0.007	7.304	0.016	0.016	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.061	-0.030	9.377	0.236	0.236	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.031	0.027	6.508	1.534	1.534	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.057	0.001	6.645	-0.298	-0.298	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.055	-0.045	3.072	0.063	1.036	0.050	-0.248	-0.775	0.000
173	A	173	ALA	0	0.055	0.019	6.571	3.382	3.382	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.014	-0.003	6.409	-5.747	-5.747	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.027	-0.001	7.439	1.590	1.590	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.714	-0.813	9.835	-18.170	-18.170	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.016	-0.023	12.146	-1.412	-1.412	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.869	-0.896	14.322	-14.999	-14.999	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.020	0.012	10.778	0.212	0.212	0.000	0.000	0.000	0.000
180	A	180	ASN	0	0.002	-0.004	10.590	-1.257	-1.257	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.054	0.006	4.152	-0.326	-0.152	0.000	-0.017	-0.157	0.000
182	A	182	TYR	0	-0.049	-0.004	10.278	2.732	2.732	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.084	0.035	11.311	-1.298	-1.298	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.073	-0.023	11.741	-0.561	-0.561	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.008	-0.005	7.248	-0.124	-0.124	0.000	0.000	0.000	0.000
186	A	186	VAL	0	-0.028	-0.016	6.210	1.164	1.164	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.714	-0.790	2.178	-35.896	-35.319	2.411	-1.200	-1.787	-0.002
188	A	188	ARG	1	0.942	0.971	2.831	21.723	21.488	0.545	1.259	-1.569	-0.013
189	A	189	GLN	0	0.012	0.015	3.811	-1.245	-0.910	-0.001	0.025	-0.358	0.000
190	A	190	THR	0	-0.028	-0.022	6.121	2.912	2.912	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.004	0.002	8.897	-1.211	-1.211	0.000	0.000	0.000	0.000
192	A	192	GLN	0	-0.010	0.007	5.308	2.649	2.649	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.035	-0.001	9.956	-1.280	-1.280	0.000	0.000	0.000	0.000
194	A	194	ALA	0	-0.008	0.003	11.986	0.527	0.527	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.012	0.012	13.505	0.844	0.844	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.017	-0.009	16.814	-0.124	-0.124	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.793	-0.913	17.223	-15.627	-15.627	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.032	-0.003	19.846	0.640	0.640	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.007	-0.001	21.251	-0.545	-0.545	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.034	-0.011	19.613	0.347	0.347	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.014	-0.024	23.989	0.121	0.121	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.030	0.009	26.866	0.257	0.257	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.018	0.012	21.991	0.535	0.535	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.010	0.014	25.324	0.167	0.167	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.013	-0.010	27.104	0.271	0.271	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.025	0.018	27.615	0.258	0.258	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.027	-0.023	25.887	0.226	0.226	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.002	-0.002	28.187	0.177	0.177	0.000	0.000	0.000	0.000
209	A	209	TYR	0	0.008	-0.024	31.445	0.179	0.179	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.038	0.017	29.320	0.191	0.191	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.007	-0.005	30.919	0.156	0.156	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.009	0.009	32.350	0.218	0.218	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.029	0.006	33.805	0.226	0.226	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.076	-0.052	31.576	0.172	0.172	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.002	0.010	34.798	0.038	0.038	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.854	-0.915	32.856	-8.067	-8.067	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.924	0.929	36.013	6.946	6.946	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.062	-0.029	33.066	0.190	0.190	0.000	0.000	0.000	0.000
219	A	219	PHE	0	-0.008	-0.009	34.069	0.109	0.109	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.006	0.007	37.524	-0.019	-0.019	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.049	-0.025	39.924	0.262	0.262	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.989	0.996	42.922	6.049	6.049	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.047	-0.012	43.622	0.164	0.164	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.038	0.024	42.837	-0.111	-0.111	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.042	-0.016	39.058	0.102	0.102	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.000	-0.031	42.523	-0.046	-0.046	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.084	0.029	36.478	-0.098	-0.098	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.016	0.000	38.466	-0.294	-0.294	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.836	-0.889	39.502	-7.075	-7.075	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.066	-0.043	32.355	-0.070	-0.070	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.035	0.007	34.484	-0.350	-0.350	0.000	0.000	0.000	0.000
232	A	232	LEU	0	0.007	0.012	34.912	-0.199	-0.199	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.026	-0.009	34.143	-0.118	-0.118	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.019	0.005	31.066	-0.194	-0.194	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.014	-0.001	30.611	-0.222	-0.222	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.885	0.966	31.113	7.967	7.967	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.015	-0.015	29.452	0.069	0.069	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.031	-0.015	23.451	-0.228	-0.228	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.015	0.008	25.623	-0.449	-0.449	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.833	-0.891	24.195	-11.674	-11.674	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.028	-0.011	27.815	0.290	0.290	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.001	0.006	30.610	-0.206	-0.206	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.018	-0.013	32.273	0.318	0.318	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.008	-0.025	34.677	0.053	0.053	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.872	-0.933	32.535	-9.150	-9.150	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.054	0.029	28.524	0.226	0.226	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.041	-0.022	32.997	0.019	0.019	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.840	-0.919	36.181	-7.679	-7.679	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.038	-0.014	30.461	0.021	0.021	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.066	-0.033	30.983	-0.057	-0.057	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.023	0.021	34.447	0.162	0.162	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.015	-0.021	35.589	0.182	0.182	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.037	0.024	31.372	0.095	0.095	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.058	-0.037	36.101	0.183	0.183	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.029	-0.025	38.759	0.176	0.176	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.045	-0.018	36.676	-0.042	-0.042	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.060	-0.057	37.102	0.115	0.115	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.000	0.016	40.272	0.133	0.133	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.026	0.003	38.908	0.116	0.116	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.045	0.049	39.833	-0.185	-0.185	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.082	0.040	35.646	-0.050	-0.050	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.008	-0.011	37.837	-0.091	-0.091	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.829	-0.898	39.960	-6.991	-6.991	0.000	0.000	0.000	0.000
264	A	264	MET	0	0.055	0.041	34.644	-0.027	-0.027	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.088	-0.052	35.499	-0.198	-0.198	0.000	0.000	0.000	0.000
266	A	266	ALA	0	-0.033	-0.014	36.581	-0.073	-0.073	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.018	0.006	36.624	0.068	0.068	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.016	0.005	30.060	-0.089	-0.089	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.927	0.970	33.752	7.367	7.367	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.838	-0.918	35.928	-7.350	-7.350	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.025	-0.009	32.007	-0.035	-0.035	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.037	-0.014	29.247	-0.133	-0.133	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.136	-0.060	32.583	-0.071	-0.071	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.076	-0.043	35.688	0.181	0.181	0.000	0.000	0.000	0.000
275	A	275	GLY	0	-0.002	0.015	32.256	0.016	0.016	0.000	0.000	0.000	0.000
276	A	276	MET	0	0.012	0.004	28.481	0.205	0.205	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.061	-0.032	33.618	0.173	0.173	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.025	0.013	33.669	0.169	0.169	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.864	0.952	34.004	7.504	7.504	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.002	-0.010	29.371	-0.137	-0.137	0.000	0.000	0.000	0.000
281	A	281	ILE	0	0.011	0.018	29.465	0.261	0.261	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.008	0.017	27.731	-0.326	-0.326	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.012	0.004	26.832	-0.320	-0.320	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.035	-0.021	23.345	-0.250	-0.250	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.030	0.000	25.625	0.366	0.366	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.035	-0.018	21.708	0.066	0.066	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.002	-0.007	25.425	0.125	0.125	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.803	-0.864	21.055	-12.491	-12.491	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.723	-0.816	20.208	-12.775	-12.775	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.807	-0.890	15.754	-16.099	-16.099	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.024	-0.022	20.055	-0.333	-0.333	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.015	0.008	22.461	0.411	0.411	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.059	0.005	24.955	0.153	0.153	0.000	0.000	0.000	0.000
294	A	294	PHE	0	-0.003	0.012	25.660	0.238	0.238	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.735	-0.806	22.573	-12.110	-12.110	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.018	0.003	25.713	0.099	0.099	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.009	0.002	28.474	0.203	0.203	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.844	0.942	22.073	11.654	11.654	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.065	-0.048	24.354	0.235	0.235	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.055	-0.007	28.996	0.163	0.163	0.000	0.000	0.000	0.000
301	A	301	SER	0	0.028	0.003	32.060	0.097	0.097	0.000	0.000	0.000	0.000
302	A	302	GLY	0	0.074	0.046	35.698	-0.091	-0.091	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.100	-0.038	37.754	0.135	0.135	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.887	-0.937	40.798	-6.984	-6.984	0.000	0.000	0.000	0.000
305	A	501	HOH	0	-0.038	-0.039	41.508	-0.042	-0.042	0.000	0.000	0.000	0.000
306	A	504	HOH	0	-0.018	-0.027	16.699	-0.383	-0.383	0.000	0.000	0.000	0.000
307	A	508	HOH	0	-0.007	-0.010	38.992	0.056	0.056	0.000	0.000	0.000	0.000
308	A	514	HOH	0	-0.014	-0.026	11.828	-0.339	-0.339	0.000	0.000	0.000	0.000
309	A	515	HOH	0	-0.001	-0.011	24.922	0.094	0.094	0.000	0.000	0.000	0.000
310	A	519	HOH	0	0.025	-0.005	25.348	-0.060	-0.060	0.000	0.000	0.000	0.000
311	A	521	HOH	0	-0.006	0.002	21.063	-0.015	-0.015	0.000	0.000	0.000	0.000
312	A	523	HOH	0	0.000	-0.003	6.952	-0.266	-0.266	0.000	0.000	0.000	0.000
313	A	524	HOH	0	-0.012	-0.012	12.871	-0.485	-0.485	0.000	0.000	0.000	0.000
314	A	525	HOH	0	-0.007	-0.011	8.418	1.179	1.179	0.000	0.000	0.000	0.000
315	A	532	HOH	0	-0.025	-0.030	16.490	0.097	0.097	0.000	0.000	0.000	0.000
316	A	535	HOH	0	-0.017	-0.040	24.172	-0.172	-0.172	0.000	0.000	0.000	0.000
317	A	540	HOH	0	-0.028	-0.030	19.177	-0.132	-0.132	0.000	0.000	0.000	0.000
318	A	542	HOH	0	-0.001	-0.019	40.200	-0.051	-0.051	0.000	0.000	0.000	0.000
319	A	546	HOH	0	-0.052	-0.049	23.412	0.073	0.073	0.000	0.000	0.000	0.000
320	A	555	HOH	0	-0.022	-0.031	10.304	-0.944	-0.944	0.000	0.000	0.000	0.000
321	A	558	HOH	0	-0.048	-0.039	19.758	-0.049	-0.049	0.000	0.000	0.000	0.000
322	A	561	HOH	0	-0.063	-0.054	22.384	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	568	HOH	0	-0.041	-0.041	13.620	-0.462	-0.462	0.000	0.000	0.000	0.000
324	A	571	HOH	0	-0.016	-0.016	13.880	0.212	0.212	0.000	0.000	0.000	0.000
325	A	573	HOH	0	-0.023	-0.016	18.970	0.220	0.220	0.000	0.000	0.000	0.000
326	A	577	HOH	0	-0.016	-0.021	23.450	-0.086	-0.086	0.000	0.000	0.000	0.000
327	A	578	HOH	0	-0.016	-0.012	13.281	0.495	0.495	0.000	0.000	0.000	0.000
328	A	580	HOH	0	-0.018	-0.023	21.325	0.007	0.007	0.000	0.000	0.000	0.000
329	A	586	HOH	0	-0.017	-0.020	20.390	-0.021	-0.021	0.000	0.000	0.000	0.000
330	A	587	HOH	0	0.017	0.014	13.232	-0.397	-0.397	0.000	0.000	0.000	0.000
331	A	595	HOH	0	-0.032	-0.036	4.659	-0.858	-0.803	0.000	-0.003	-0.052	0.000
332	A	598	HOH	0	-0.009	-0.033	6.367	0.594	0.594	0.000	0.000	0.000	0.000
333	A	599	HOH	0	-0.022	-0.011	23.736	0.031	0.031	0.000	0.000	0.000	0.000
334	A	602	HOH	0	0.003	0.007	19.053	-0.155	-0.155	0.000	0.000	0.000	0.000
335	A	604	HOH	0	-0.019	-0.031	20.942	-0.259	-0.259	0.000	0.000	0.000	0.000
336	A	605	HOH	0	-0.003	-0.007	24.479	-0.005	-0.005	0.000	0.000	0.000	0.000
337	A	606	HOH	0	-0.013	-0.016	22.713	0.011	0.011	0.000	0.000	0.000	0.000
338	A	608	HOH	0	0.032	0.020	17.621	-0.300	-0.300	0.000	0.000	0.000	0.000
339	A	609	HOH	0	-0.035	-0.030	7.378	0.793	0.793	0.000	0.000	0.000	0.000
340	A	611	HOH	0	0.018	0.002	13.325	-0.025	-0.025	0.000	0.000	0.000	0.000
341	A	613	HOH	0	-0.008	-0.022	18.663	0.271	0.271	0.000	0.000	0.000	0.000
342	A	617	HOH	0	0.000	-0.008	9.918	-0.442	-0.442	0.000	0.000	0.000	0.000
343	A	620	HOH	0	-0.005	-0.006	17.677	-0.289	-0.289	0.000	0.000	0.000	0.000
344	A	624	HOH	0	0.009	0.002	8.747	0.229	0.229	0.000	0.000	0.000	0.000
345	A	634	HOH	0	0.002	-0.002	26.662	0.142	0.142	0.000	0.000	0.000	0.000
346	A	635	HOH	0	-0.010	-0.023	26.518	0.081	0.081	0.000	0.000	0.000	0.000
347	A	636	HOH	0	0.043	0.019	22.890	-0.236	-0.236	0.000	0.000	0.000	0.000
348	A	639	HOH	0	0.029	0.000	11.971	-0.472	-0.472	0.000	0.000	0.000	0.000
349	A	640	HOH	0	-0.018	-0.011	21.804	0.048	0.048	0.000	0.000	0.000	0.000
350	A	648	HOH	0	0.001	-0.004	21.340	0.211	0.211	0.000	0.000	0.000	0.000
351	A	650	HOH	0	-0.003	-0.018	36.606	0.035	0.035	0.000	0.000	0.000	0.000
352	A	651	HOH	0	-0.001	-0.006	14.644	-0.194	-0.194	0.000	0.000	0.000	0.000
353	A	654	HOH	0	-0.016	-0.023	15.571	-0.197	-0.197	0.000	0.000	0.000	0.000
354	A	655	HOH	0	-0.013	-0.017	22.766	0.153	0.153	0.000	0.000	0.000	0.000
355	A	656	HOH	0	0.043	0.017	26.747	0.051	0.051	0.000	0.000	0.000	0.000
356	A	665	HOH	0	0.041	0.023	20.511	0.233	0.233	0.000	0.000	0.000	0.000
357	A	666	HOH	0	-0.019	-0.027	17.350	-0.013	-0.013	0.000	0.000	0.000	0.000
358	A	696	HOH	0	0.032	0.019	21.695	-0.109	-0.109	0.000	0.000	0.000	0.000

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